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 2wxb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMNPLIIKLG GVLLDSEEAL ERLFSALVNY RESHQRPLVI VHGGGCVVDE DATA SEQUENCE LMKGLNLPVK KKNGLRVTPA DQIDIITGAL AGTANKTLLA WAKKHQIAAV DATA SEQUENCE GLFLGDGDSV KVTQLDEELG HVGLAQPGSP KLINSLLENG YLPVVSSIGV DATA SEQUENCE TDEGQLMNVN ADQAATALAA TLGADLILLS DVSGILDGKG QRIAEMTAAK DATA SEQUENCE AEQLIEQGII TDGMIVKVNA ALDAARTLGR PVDIASWRHA EQLPALFNGM DATA SEQUENCE PMGTRILA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 M N 2.961 122.573 119.600 0.019 0.000 2.602 2 M HA 0.455 4.935 4.480 -0.000 0.000 0.312 2 M C -0.682 175.632 176.300 0.022 0.000 1.181 2 M CA -0.442 54.872 55.300 0.024 0.000 0.910 2 M CB 2.436 35.050 32.600 0.024 0.000 1.723 2 M HN 0.673 nan 8.290 nan 0.000 0.459 3 N N 2.991 121.708 118.700 0.028 0.000 2.791 3 N HA 0.376 5.116 4.740 -0.000 0.000 0.265 3 N C -2.818 172.706 175.510 0.023 0.000 1.580 3 N CA -1.394 51.670 53.050 0.024 0.000 0.809 3 N CB 1.259 39.764 38.487 0.031 0.000 1.178 3 N HN 0.232 nan 8.380 nan 0.000 0.499 4 P HA 0.071 nan 4.420 nan 0.000 0.270 4 P C -0.853 176.430 177.300 -0.030 0.000 1.223 4 P CA -0.420 62.679 63.100 -0.002 0.000 0.785 4 P CB 0.840 32.536 31.700 -0.007 0.000 0.923 5 L N 2.755 123.936 121.223 -0.070 0.000 2.305 5 L HA 0.464 4.803 4.340 -0.000 0.000 0.284 5 L C -0.955 175.819 176.870 -0.160 0.000 1.013 5 L CA -0.374 54.388 54.840 -0.131 0.000 0.819 5 L CB 0.356 42.282 42.059 -0.222 0.000 1.227 5 L HN 0.219 nan 8.230 nan 0.000 0.417 6 I N 6.416 126.912 120.570 -0.123 0.000 2.325 6 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 6 I C -0.373 175.660 176.117 -0.139 0.000 1.019 6 I CA -0.183 61.048 61.300 -0.115 0.000 1.302 6 I CB 1.020 38.979 38.000 -0.069 0.000 1.401 6 I HN 0.514 nan 8.210 nan 0.000 0.485 7 I N 7.265 127.731 120.570 -0.173 0.000 2.330 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 7 I C 0.070 176.141 176.117 -0.077 0.000 1.001 7 I CA -0.648 60.557 61.300 -0.158 0.000 1.193 7 I CB 1.165 38.990 38.000 -0.292 0.000 1.345 7 I HN 0.455 nan 8.210 nan 0.000 0.461 8 K N 8.236 128.619 120.400 -0.028 0.000 2.183 8 K HA 0.629 4.949 4.320 -0.000 0.000 0.274 8 K C -1.436 175.183 176.600 0.031 0.000 1.009 8 K CA -0.354 55.936 56.287 0.004 0.000 0.888 8 K CB 1.178 33.682 32.500 0.006 0.000 1.078 8 K HN 0.602 nan 8.250 nan 0.000 0.459 9 L N 1.976 123.229 121.223 0.050 0.000 2.341 9 L HA 0.773 5.113 4.340 -0.000 0.000 0.267 9 L C 0.430 177.339 176.870 0.066 0.000 1.009 9 L CA -0.946 53.922 54.840 0.046 0.000 0.819 9 L CB 2.348 44.411 42.059 0.007 0.000 1.323 9 L HN 0.904 nan 8.230 nan 0.000 0.425 10 G N -0.778 108.046 108.800 0.040 0.000 2.428 10 G HA2 0.555 4.515 3.960 -0.000 0.000 0.304 10 G HA3 0.555 4.515 3.960 -0.000 0.000 0.304 10 G C -0.399 174.520 174.900 0.032 0.000 1.303 10 G CA 0.241 45.370 45.100 0.048 0.000 0.825 10 G HN 1.049 nan 8.290 nan 0.000 0.484 11 G N -1.598 107.231 108.800 0.048 0.000 2.547 11 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.271 11 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.271 11 G C 1.182 176.093 174.900 0.018 0.000 1.209 11 G CA 1.076 46.218 45.100 0.070 0.000 0.959 11 G HN 1.653 nan 8.290 nan 0.000 0.563 12 V N 0.858 120.814 119.914 0.069 0.000 2.809 12 V HA -0.046 4.074 4.120 -0.000 0.000 0.256 12 V C 2.836 178.769 176.094 -0.268 0.000 1.080 12 V CA 2.229 64.536 62.300 0.011 0.000 1.102 12 V CB -0.309 31.632 31.823 0.196 0.000 0.705 12 V HN 0.716 nan 8.190 nan 0.000 0.475 13 L N 0.263 121.126 121.223 -0.599 0.000 2.043 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 13 L C 2.042 178.564 176.870 -0.580 0.000 1.075 13 L CA 2.045 56.204 54.840 -1.135 0.000 0.752 13 L CB -0.570 40.711 42.059 -1.297 0.000 0.891 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 L N -0.841 120.183 121.223 -0.333 0.000 2.633 14 L HA -0.060 4.280 4.340 -0.000 0.000 0.235 14 L C 1.024 177.805 176.870 -0.149 0.000 1.163 14 L CA 0.780 55.495 54.840 -0.208 0.000 0.859 14 L CB -0.448 41.541 42.059 -0.117 0.000 0.973 14 L HN 0.308 nan 8.230 nan 0.000 0.451 15 D N -1.232 119.071 120.400 -0.162 0.000 2.563 15 D HA 0.036 4.676 4.640 -0.000 0.000 0.237 15 D C 0.097 176.344 176.300 -0.089 0.000 1.282 15 D CA 0.084 54.034 54.000 -0.083 0.000 0.816 15 D CB 0.651 41.423 40.800 -0.047 0.000 1.066 15 D HN -0.091 nan 8.370 nan 0.000 0.501 16 S N 0.127 115.716 115.700 -0.184 0.000 2.498 16 S HA 0.214 4.684 4.470 -0.000 0.000 0.324 16 S C 1.016 175.526 174.600 -0.150 0.000 1.071 16 S CA -0.557 57.552 58.200 -0.153 0.000 1.113 16 S CB 1.394 64.451 63.200 -0.239 0.000 0.976 16 S HN 0.161 nan 8.310 nan 0.000 0.462 17 E N 3.250 123.448 120.200 -0.004 0.000 2.058 17 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 17 E C 1.566 178.154 176.600 -0.020 0.000 0.997 17 E CA 1.522 57.989 56.400 0.111 0.000 0.801 17 E CB -0.068 29.776 29.700 0.240 0.000 0.746 17 E HN 0.899 nan 8.360 nan 0.000 0.450 18 E N -0.408 119.797 120.200 0.009 0.000 2.077 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 18 E C 1.901 178.471 176.600 -0.049 0.000 0.989 18 E CA 0.921 57.331 56.400 0.016 0.000 0.800 18 E CB -0.096 29.635 29.700 0.051 0.000 0.746 18 E HN 0.324 nan 8.360 nan 0.000 0.452 19 A N 0.845 123.604 122.820 -0.101 0.000 1.873 19 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 19 A C 2.167 179.590 177.584 -0.268 0.000 1.186 19 A CA 1.059 53.018 52.037 -0.130 0.000 0.616 19 A CB -0.646 18.127 19.000 -0.378 0.000 0.823 19 A HN 0.270 nan 8.150 nan 0.000 0.442 20 L N -0.750 120.179 121.223 -0.490 0.000 2.083 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 20 L C 2.653 179.124 176.870 -0.664 0.000 1.083 20 L CA 1.685 56.093 54.840 -0.721 0.000 0.752 20 L CB -0.458 40.769 42.059 -1.387 0.000 0.899 20 L HN 0.494 nan 8.230 nan 0.000 0.433 21 E N 0.869 120.701 120.200 -0.613 0.000 2.051 21 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 21 E C 2.240 178.861 176.600 0.035 0.000 0.991 21 E CA 1.605 57.960 56.400 -0.075 0.000 0.799 21 E CB -0.010 29.800 29.700 0.183 0.000 0.748 21 E HN 0.267 nan 8.360 nan 0.000 0.449 22 R N -0.395 120.105 120.500 -0.001 0.000 2.115 22 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 22 R C 2.411 178.717 176.300 0.009 0.000 1.100 22 R CA 1.036 57.158 56.100 0.036 0.000 0.980 22 R CB -0.468 29.863 30.300 0.051 0.000 0.875 22 R HN 0.228 nan 8.270 nan 0.000 0.445 23 L N 0.105 121.309 121.223 -0.033 0.000 1.994 23 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 23 L C 1.749 178.537 176.870 -0.137 0.000 1.071 23 L CA 1.794 56.596 54.840 -0.063 0.000 0.745 23 L CB -0.496 41.488 42.059 -0.126 0.000 0.892 23 L HN -0.018 nan 8.230 nan 0.000 0.431 24 F N -0.285 119.514 119.950 -0.251 0.000 2.234 24 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 24 F C 2.597 178.173 175.800 -0.374 0.000 1.087 24 F CA 1.469 59.252 58.000 -0.362 0.000 1.340 24 F CB -0.725 37.934 39.000 -0.567 0.000 1.031 24 F HN 0.072 nan 8.300 nan 0.000 0.500 25 S N -0.032 115.590 115.700 -0.131 0.000 2.370 25 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 25 S C 2.394 177.035 174.600 0.067 0.000 1.033 25 S CA 1.128 59.348 58.200 0.034 0.000 1.011 25 S CB -0.740 62.531 63.200 0.117 0.000 0.852 25 S HN 0.386 nan 8.310 nan 0.000 0.457 26 A N 1.589 124.441 122.820 0.054 0.000 1.902 26 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 26 A C 2.115 179.823 177.584 0.206 0.000 1.181 26 A CA 1.165 53.264 52.037 0.104 0.000 0.623 26 A CB -0.781 18.253 19.000 0.056 0.000 0.818 26 A HN 0.450 nan 8.150 nan 0.000 0.443 27 L N -0.494 120.795 121.223 0.110 0.000 2.012 27 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 27 L C 2.556 179.502 176.870 0.127 0.000 1.073 27 L CA 1.471 56.341 54.840 0.050 0.000 0.748 27 L CB -0.845 41.081 42.059 -0.221 0.000 0.891 27 L HN 0.259 nan 8.230 nan 0.000 0.431 28 V N 0.233 120.215 119.914 0.113 0.000 2.343 28 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 28 V C 2.391 178.579 176.094 0.158 0.000 1.051 28 V CA 2.117 64.506 62.300 0.148 0.000 1.036 28 V CB -0.843 31.087 31.823 0.179 0.000 0.654 28 V HN 0.585 nan 8.190 nan 0.000 0.451 29 N N -0.411 118.389 118.700 0.166 0.000 2.069 29 N HA -0.262 4.478 4.740 -0.000 0.000 0.191 29 N C 2.054 177.691 175.510 0.211 0.000 1.031 29 N CA 2.128 55.276 53.050 0.162 0.000 0.852 29 N CB -0.217 38.356 38.487 0.144 0.000 1.018 29 N HN 0.603 nan 8.380 nan 0.000 0.423 30 Y N 1.590 121.989 120.300 0.165 0.000 2.200 30 Y HA -0.050 4.500 4.550 -0.000 0.000 0.290 30 Y C 2.542 178.568 175.900 0.210 0.000 1.137 30 Y CA 1.510 59.730 58.100 0.200 0.000 1.163 30 Y CB -0.204 38.374 38.460 0.197 0.000 0.988 30 Y HN 0.003 nan 8.280 nan 0.000 0.518 31 R N 0.010 120.646 120.500 0.228 0.000 2.120 31 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 31 R C 1.912 178.241 176.300 0.049 0.000 1.123 31 R CA 1.367 57.543 56.100 0.126 0.000 0.975 31 R CB -0.129 30.251 30.300 0.133 0.000 0.866 31 R HN 0.327 nan 8.270 nan 0.000 0.446 32 E N 0.005 120.240 120.200 0.058 0.000 2.150 32 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 32 E C 1.685 178.266 176.600 -0.031 0.000 0.985 32 E CA 1.605 58.020 56.400 0.025 0.000 0.814 32 E CB -0.018 29.708 29.700 0.043 0.000 0.752 32 E HN 0.352 nan 8.360 nan 0.000 0.466 33 S N -0.838 114.826 115.700 -0.060 0.000 2.539 33 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 33 S C 0.078 174.383 174.600 -0.492 0.000 0.987 33 S CA -0.392 57.680 58.200 -0.213 0.000 0.929 33 S CB 0.005 63.088 63.200 -0.195 0.000 0.832 33 S HN 0.110 nan 8.310 nan 0.000 0.492 34 H N 0.512 119.391 119.070 -0.319 0.000 2.771 34 H HA 0.445 5.001 4.556 -0.000 0.000 0.361 34 H C 0.383 175.602 175.328 -0.182 0.000 1.108 34 H CA -0.650 55.186 56.048 -0.354 0.000 1.201 34 H CB 1.701 30.954 29.762 -0.849 0.000 1.681 34 H HN 0.062 nan 8.280 nan 0.000 0.534 35 Q N 1.789 121.593 119.800 0.006 0.000 2.331 35 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 35 Q C 0.650 176.693 176.000 0.072 0.000 0.944 35 Q CA 0.192 56.011 55.803 0.026 0.000 0.892 35 Q CB 0.520 29.263 28.738 0.009 0.000 0.983 35 Q HN 0.347 nan 8.270 nan 0.000 0.482 36 R N 2.715 123.287 120.500 0.120 0.000 2.458 36 R HA 0.077 4.417 4.340 -0.000 0.000 0.303 36 R C -2.459 173.940 176.300 0.167 0.000 1.013 36 R CA -1.124 55.064 56.100 0.146 0.000 1.026 36 R CB 0.344 30.762 30.300 0.198 0.000 0.948 36 R HN 0.150 nan 8.270 nan 0.000 0.417 37 P HA 0.208 nan 4.420 nan 0.000 0.279 37 P C -0.559 176.760 177.300 0.031 0.000 1.252 37 P CA -0.348 62.796 63.100 0.074 0.000 0.811 37 P CB 0.942 32.671 31.700 0.050 0.000 1.035 38 L N 0.975 122.196 121.223 -0.004 0.000 2.331 38 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 38 L C -0.113 176.714 176.870 -0.072 0.000 1.022 38 L CA -1.135 53.644 54.840 -0.102 0.000 0.812 38 L CB 1.827 43.777 42.059 -0.182 0.000 1.257 38 L HN 0.076 nan 8.230 nan 0.000 0.435 39 V N 3.243 123.096 119.914 -0.102 0.000 2.638 39 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 39 V C -0.182 175.862 176.094 -0.085 0.000 1.052 39 V CA -0.405 61.859 62.300 -0.060 0.000 0.885 39 V CB 2.352 34.152 31.823 -0.038 0.000 0.999 39 V HN 0.503 nan 8.190 nan 0.000 0.424 40 I N 4.322 124.868 120.570 -0.041 0.000 2.359 40 I HA 0.539 4.709 4.170 -0.000 0.000 0.294 40 I C -0.553 175.582 176.117 0.030 0.000 0.987 40 I CA -0.660 60.626 61.300 -0.024 0.000 1.225 40 I CB 1.909 39.911 38.000 0.005 0.000 1.366 40 I HN 0.276 nan 8.210 nan 0.000 0.466 41 V N 5.512 125.437 119.914 0.018 0.000 2.628 41 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 41 V C -0.868 175.262 176.094 0.060 0.000 1.045 41 V CA -0.595 61.705 62.300 0.001 0.000 0.905 41 V CB 1.871 33.671 31.823 -0.038 0.000 0.997 41 V HN 0.917 nan 8.190 nan 0.000 0.436 42 H N 1.014 120.088 119.070 0.007 0.000 3.012 42 H HA 0.840 5.396 4.556 -0.000 0.000 0.367 42 H C -0.091 175.248 175.328 0.018 0.000 1.211 42 H CA -0.171 55.882 56.048 0.008 0.000 1.139 42 H CB 1.591 31.360 29.762 0.012 0.000 1.838 42 H HN 0.759 nan 8.280 nan 0.000 0.550 43 G N -0.434 108.432 108.800 0.110 0.000 2.574 43 G HA2 0.421 4.381 3.960 -0.000 0.000 0.248 43 G HA3 0.421 4.381 3.960 -0.000 0.000 0.248 43 G C 0.568 175.585 174.900 0.194 0.000 1.422 43 G CA -0.723 44.428 45.100 0.085 0.000 1.051 43 G HN 0.951 nan 8.290 nan 0.000 0.560 44 G N -1.632 107.237 108.800 0.114 0.000 3.044 44 G HA2 0.466 4.426 3.960 -0.000 0.000 0.223 44 G HA3 0.466 4.426 3.960 -0.000 0.000 0.223 44 G C 1.133 176.071 174.900 0.063 0.000 1.123 44 G CA 0.945 46.107 45.100 0.104 0.000 0.765 44 G HN 1.672 nan 8.290 nan 0.000 0.546 45 G N 0.351 109.183 108.800 0.053 0.000 2.652 45 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.318 45 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.318 45 G C 1.659 176.576 174.900 0.029 0.000 1.295 45 G CA 1.817 46.937 45.100 0.034 0.000 0.999 45 G HN 1.192 nan 8.290 nan 0.000 0.548 46 C N -0.447 118.864 119.300 0.017 0.000 2.481 46 C HA 0.382 4.842 4.460 -0.000 0.000 0.275 46 C C 2.812 177.812 174.990 0.017 0.000 1.419 46 C CA 0.894 59.923 59.018 0.018 0.000 1.773 46 C CB -1.529 26.219 27.740 0.013 0.000 1.862 46 C HN 0.608 nan 8.230 nan 0.000 0.530 47 V N 1.742 121.667 119.914 0.017 0.000 2.295 47 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 47 V C 2.758 178.865 176.094 0.022 0.000 1.049 47 V CA 2.279 64.590 62.300 0.018 0.000 1.024 47 V CB -0.861 30.975 31.823 0.021 0.000 0.648 47 V HN 0.498 nan 8.190 nan 0.000 0.447 48 V N 0.548 120.478 119.914 0.028 0.000 2.295 48 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 48 V C 2.332 178.438 176.094 0.021 0.000 1.049 48 V CA 2.311 64.627 62.300 0.026 0.000 1.024 48 V CB -0.797 31.045 31.823 0.032 0.000 0.648 48 V HN 0.544 nan 8.190 nan 0.000 0.447 49 D N -0.259 120.154 120.400 0.022 0.000 2.104 49 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 49 D C 2.133 178.442 176.300 0.016 0.000 0.994 49 D CA 1.617 55.629 54.000 0.019 0.000 0.830 49 D CB -0.278 40.535 40.800 0.022 0.000 0.959 49 D HN 0.582 nan 8.370 nan 0.000 0.452 50 E N -0.249 119.960 120.200 0.015 0.000 2.058 50 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 50 E C 2.039 178.645 176.600 0.010 0.000 0.997 50 E CA 0.549 56.957 56.400 0.013 0.000 0.801 50 E CB -0.105 29.602 29.700 0.012 0.000 0.746 50 E HN 0.073 nan 8.360 nan 0.000 0.450 51 L N 0.422 121.651 121.223 0.010 0.000 2.083 51 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 51 L C 2.207 179.081 176.870 0.006 0.000 1.083 51 L CA 1.496 56.340 54.840 0.007 0.000 0.752 51 L CB -0.300 41.763 42.059 0.008 0.000 0.899 51 L HN 0.257 nan 8.230 nan 0.000 0.433 52 M N -0.910 118.695 119.600 0.009 0.000 2.108 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 52 M C 2.280 178.585 176.300 0.007 0.000 1.066 52 M CA 1.656 56.960 55.300 0.008 0.000 1.107 52 M CB -1.003 31.603 32.600 0.011 0.000 1.356 52 M HN 0.149 nan 8.290 nan 0.000 0.406 53 K N -0.211 120.194 120.400 0.009 0.000 2.057 53 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 53 K C 2.071 178.674 176.600 0.006 0.000 1.049 53 K CA 1.499 57.791 56.287 0.008 0.000 0.931 53 K CB -0.754 31.752 32.500 0.009 0.000 0.714 53 K HN 0.477 nan 8.250 nan 0.000 0.440 54 G N 0.169 108.972 108.800 0.005 0.000 2.443 54 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 54 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 54 G C 1.223 176.124 174.900 0.002 0.000 1.131 54 G CA 0.475 45.577 45.100 0.004 0.000 0.775 54 G HN 0.152 nan 8.290 nan 0.000 0.547 55 L N -0.390 120.835 121.223 0.002 0.000 2.591 55 L HA 0.200 4.540 4.340 -0.000 0.000 0.228 55 L C 0.524 177.395 176.870 0.001 0.000 1.133 55 L CA -0.060 54.780 54.840 0.001 0.000 0.880 55 L CB -0.343 41.716 42.059 -0.001 0.000 1.033 55 L HN 0.198 nan 8.230 nan 0.000 0.450 56 N N 0.141 118.843 118.700 0.003 0.000 2.740 56 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 56 N C -0.722 174.790 175.510 0.004 0.000 1.062 56 N CA 0.392 53.444 53.050 0.004 0.000 0.704 56 N CB -1.456 37.032 38.487 0.003 0.000 0.968 56 N HN 0.237 nan 8.380 nan 0.000 0.547 57 L N 0.628 121.854 121.223 0.004 0.000 2.289 57 L HA 0.534 4.874 4.340 -0.000 0.000 0.285 57 L C -1.600 175.274 176.870 0.007 0.000 1.049 57 L CA -1.757 53.085 54.840 0.004 0.000 0.804 57 L CB 0.794 42.854 42.059 0.003 0.000 1.195 57 L HN -0.062 nan 8.230 nan 0.000 0.428 58 P HA 0.096 nan 4.420 nan 0.000 0.275 58 P C -0.720 176.586 177.300 0.010 0.000 1.227 58 P CA -0.296 62.809 63.100 0.009 0.000 0.781 58 P CB 1.497 33.202 31.700 0.008 0.000 0.906 59 V N 0.073 119.994 119.914 0.012 0.000 2.311 59 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 59 V C -0.182 175.920 176.094 0.014 0.000 1.022 59 V CA -0.618 61.690 62.300 0.014 0.000 0.830 59 V CB 0.363 32.195 31.823 0.015 0.000 1.012 59 V HN 0.319 nan 8.190 nan 0.000 0.452 60 K N 3.854 124.263 120.400 0.014 0.000 2.164 60 K HA 0.722 5.042 4.320 -0.000 0.000 0.258 60 K C -0.574 176.035 176.600 0.015 0.000 0.951 60 K CA -0.735 55.560 56.287 0.014 0.000 0.844 60 K CB 2.033 34.541 32.500 0.013 0.000 1.099 60 K HN 0.648 nan 8.250 nan 0.000 0.435 61 K N 1.294 121.702 120.400 0.013 0.000 2.211 61 K HA 0.431 4.751 4.320 -0.000 0.000 0.237 61 K C 0.200 176.807 176.600 0.011 0.000 1.002 61 K CA -0.586 55.709 56.287 0.013 0.000 0.885 61 K CB 1.267 33.774 32.500 0.012 0.000 1.136 61 K HN 0.329 nan 8.250 nan 0.000 0.448 62 K N -0.012 120.394 120.400 0.011 0.000 2.720 62 K HA 0.193 4.513 4.320 -0.000 0.000 0.231 62 K C 0.259 176.863 176.600 0.007 0.000 1.638 62 K CA -0.250 56.042 56.287 0.009 0.000 0.935 62 K CB 0.184 32.690 32.500 0.009 0.000 1.982 62 K HN 0.354 nan 8.250 nan 0.000 0.400 63 N N 1.042 119.746 118.700 0.007 0.000 2.362 63 N HA 0.059 4.799 4.740 -0.000 0.000 0.211 63 N C 0.842 176.356 175.510 0.006 0.000 1.170 63 N CA 1.016 54.069 53.050 0.005 0.000 0.828 63 N CB 1.242 39.731 38.487 0.004 0.000 1.034 63 N HN 0.631 nan 8.380 nan 0.000 0.475 64 G N 0.038 108.842 108.800 0.007 0.000 2.475 64 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 64 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 64 G C -0.072 174.834 174.900 0.010 0.000 1.127 64 G CA -0.394 44.711 45.100 0.008 0.000 0.681 64 G HN 0.213 nan 8.290 nan 0.000 0.517 65 L N 2.039 123.268 121.223 0.010 0.000 2.466 65 L HA 0.663 5.003 4.340 -0.000 0.000 0.257 65 L C 1.171 178.050 176.870 0.014 0.000 1.189 65 L CA -0.247 54.600 54.840 0.012 0.000 0.813 65 L CB 0.610 42.675 42.059 0.011 0.000 1.118 65 L HN 0.666 nan 8.230 nan 0.000 0.471 66 R N 0.225 120.735 120.500 0.017 0.000 2.349 66 R HA 0.580 4.920 4.340 -0.000 0.000 0.299 66 R C -1.191 175.122 176.300 0.023 0.000 1.027 66 R CA -0.655 55.456 56.100 0.019 0.000 0.958 66 R CB 0.403 30.715 30.300 0.021 0.000 1.047 66 R HN 0.240 nan 8.270 nan 0.000 0.468 67 V N 2.831 122.759 119.914 0.023 0.000 2.583 67 V HA 0.223 4.343 4.120 -0.000 0.000 0.287 67 V C 0.037 176.152 176.094 0.035 0.000 1.051 67 V CA -0.228 62.089 62.300 0.029 0.000 1.010 67 V CB 1.482 33.321 31.823 0.026 0.000 0.988 67 V HN 0.927 nan 8.190 nan 0.000 0.478 68 T N 6.694 121.278 114.554 0.050 0.000 3.155 68 T HA 0.328 4.678 4.350 -0.000 0.000 0.384 68 T C -2.543 172.203 174.700 0.076 0.000 1.351 68 T CA -1.055 61.079 62.100 0.057 0.000 1.198 68 T CB 1.031 69.942 68.868 0.072 0.000 1.106 68 T HN 0.442 nan 8.240 nan 0.000 0.564 69 P HA 0.175 nan 4.420 nan 0.000 0.268 69 P C 0.826 178.128 177.300 0.004 0.000 1.208 69 P CA -0.180 62.948 63.100 0.046 0.000 0.777 69 P CB 0.583 32.295 31.700 0.020 0.000 0.875 70 A N 2.861 125.703 122.820 0.036 0.000 1.940 70 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 70 A C 1.511 179.006 177.584 -0.147 0.000 1.176 70 A CA 2.154 54.129 52.037 -0.104 0.000 0.631 70 A CB -1.258 17.788 19.000 0.076 0.000 0.814 70 A HN 0.668 nan 8.150 nan 0.000 0.446 71 D N -1.246 119.117 120.400 -0.062 0.000 2.336 71 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 71 D C 1.268 177.534 176.300 -0.056 0.000 1.061 71 D CA 0.609 54.577 54.000 -0.054 0.000 0.875 71 D CB -0.193 40.592 40.800 -0.024 0.000 0.904 71 D HN 0.625 nan 8.370 nan 0.000 0.525 72 Q N -0.920 118.839 119.800 -0.070 0.000 2.245 72 Q HA 0.210 4.550 4.340 -0.000 0.000 0.250 72 Q C 1.550 177.512 176.000 -0.064 0.000 0.830 72 Q CA -0.355 55.419 55.803 -0.050 0.000 0.950 72 Q CB 0.483 29.207 28.738 -0.023 0.000 1.124 72 Q HN 0.103 nan 8.270 nan 0.000 0.502 73 I N 2.076 122.574 120.570 -0.121 0.000 2.264 73 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 73 I C 1.252 177.325 176.117 -0.074 0.000 1.111 73 I CA 1.753 62.985 61.300 -0.114 0.000 1.382 73 I CB -0.009 37.834 38.000 -0.262 0.000 1.060 73 I HN 0.086 nan 8.210 nan 0.000 0.418 74 D N 0.383 120.732 120.400 -0.085 0.000 2.097 74 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 74 D C 2.280 178.560 176.300 -0.035 0.000 0.989 74 D CA 1.343 55.310 54.000 -0.055 0.000 0.827 74 D CB -0.219 40.548 40.800 -0.055 0.000 0.966 74 D HN 0.262 nan 8.370 nan 0.000 0.456 75 I N 0.869 121.421 120.570 -0.031 0.000 2.226 75 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 75 I C 2.500 178.613 176.117 -0.007 0.000 1.100 75 I CA 0.833 62.123 61.300 -0.018 0.000 1.374 75 I CB -0.934 37.057 38.000 -0.015 0.000 1.057 75 I HN 0.052 nan 8.210 nan 0.000 0.413 76 I N 0.242 120.809 120.570 -0.005 0.000 2.252 76 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 76 I C 2.450 178.578 176.117 0.019 0.000 1.102 76 I CA 1.261 62.567 61.300 0.010 0.000 1.385 76 I CB -0.561 37.447 38.000 0.014 0.000 1.064 76 I HN 0.174 nan 8.210 nan 0.000 0.414 77 T N 0.546 115.107 114.554 0.011 0.000 2.720 77 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 77 T C 1.934 176.638 174.700 0.006 0.000 1.037 77 T CA 1.598 63.707 62.100 0.015 0.000 1.144 77 T CB -0.761 68.107 68.868 -0.001 0.000 0.864 77 T HN 0.602 nan 8.240 nan 0.000 0.444 78 G N 1.070 109.868 108.800 -0.004 0.000 2.446 78 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 78 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 78 G C 1.828 176.735 174.900 0.013 0.000 1.168 78 G CA 0.985 46.082 45.100 -0.005 0.000 0.771 78 G HN 0.593 nan 8.290 nan 0.000 0.551 79 A N -0.115 122.717 122.820 0.020 0.000 1.930 79 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 79 A C 2.374 179.992 177.584 0.056 0.000 1.175 79 A CA 1.360 53.415 52.037 0.030 0.000 0.627 79 A CB -0.299 18.716 19.000 0.026 0.000 0.815 79 A HN 0.384 nan 8.150 nan 0.000 0.443 80 L N -1.314 119.950 121.223 0.069 0.000 2.116 80 L HA 0.091 4.431 4.340 -0.000 0.000 0.200 80 L C 2.806 179.775 176.870 0.164 0.000 1.084 80 L CA 1.087 55.998 54.840 0.117 0.000 0.766 80 L CB -0.279 41.831 42.059 0.086 0.000 0.930 80 L HN 0.336 nan 8.230 nan 0.000 0.453 81 A N -0.743 122.139 122.820 0.104 0.000 2.067 81 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 81 A C 1.929 179.557 177.584 0.072 0.000 1.156 81 A CA 1.231 53.327 52.037 0.098 0.000 0.683 81 A CB -0.766 18.255 19.000 0.034 0.000 0.808 81 A HN 0.552 nan 8.150 nan 0.000 0.455 82 G N -1.124 107.703 108.800 0.045 0.000 2.682 82 G HA2 0.094 4.054 3.960 -0.000 0.000 0.221 82 G HA3 0.094 4.054 3.960 -0.000 0.000 0.221 82 G C 1.467 176.387 174.900 0.033 0.000 1.386 82 G CA 1.183 46.296 45.100 0.022 0.000 0.909 82 G HN 0.303 nan 8.290 nan 0.000 0.558 83 T N 2.015 116.586 114.554 0.028 0.000 2.652 83 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 83 T C 2.754 177.462 174.700 0.013 0.000 1.039 83 T CA 1.952 64.063 62.100 0.018 0.000 1.153 83 T CB -0.526 68.351 68.868 0.015 0.000 0.863 83 T HN 0.360 nan 8.240 nan 0.000 0.428 84 A N 1.879 124.714 122.820 0.026 0.000 1.873 84 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 84 A C 2.281 179.756 177.584 -0.180 0.000 1.186 84 A CA 1.641 53.649 52.037 -0.049 0.000 0.616 84 A CB -0.880 18.130 19.000 0.016 0.000 0.823 84 A HN 0.552 nan 8.150 nan 0.000 0.442 85 N N -0.532 118.151 118.700 -0.028 0.000 2.043 85 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 85 N C 1.562 177.078 175.510 0.010 0.000 1.037 85 N CA 1.775 54.843 53.050 0.029 0.000 0.851 85 N CB -0.079 38.553 38.487 0.242 0.000 1.027 85 N HN 0.236 nan 8.380 nan 0.000 0.422 86 K N 0.269 120.682 120.400 0.021 0.000 2.217 86 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 86 K C 2.016 178.620 176.600 0.006 0.000 1.051 86 K CA 0.783 57.079 56.287 0.015 0.000 0.952 86 K CB -0.636 31.867 32.500 0.005 0.000 0.736 86 K HN 0.162 nan 8.250 nan 0.000 0.453 87 T N 1.340 115.900 114.554 0.009 0.000 2.684 87 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 87 T C 1.698 176.480 174.700 0.137 0.000 1.036 87 T CA 1.313 63.447 62.100 0.058 0.000 1.148 87 T CB -0.280 68.632 68.868 0.074 0.000 0.863 87 T HN 0.084 nan 8.240 nan 0.000 0.436 88 L N 0.375 121.645 121.223 0.078 0.000 2.083 88 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 88 L C 2.466 179.422 176.870 0.143 0.000 1.083 88 L CA 1.046 55.974 54.840 0.147 0.000 0.752 88 L CB -0.608 41.499 42.059 0.081 0.000 0.899 88 L HN 0.265 nan 8.230 nan 0.000 0.433 89 L N -0.552 120.726 121.223 0.091 0.000 2.131 89 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 89 L C 2.845 179.722 176.870 0.010 0.000 1.092 89 L CA 1.031 55.917 54.840 0.077 0.000 0.759 89 L CB -0.775 41.320 42.059 0.061 0.000 0.903 89 L HN 0.244 nan 8.230 nan 0.000 0.435 90 A N -0.565 122.227 122.820 -0.046 0.000 1.898 90 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 90 A C 1.914 179.339 177.584 -0.264 0.000 1.181 90 A CA 1.193 53.135 52.037 -0.159 0.000 0.620 90 A CB -0.834 18.036 19.000 -0.217 0.000 0.819 90 A HN 0.480 nan 8.150 nan 0.000 0.442 91 W N -0.197 120.897 121.300 -0.343 0.000 2.381 91 W HA -0.010 4.650 4.660 -0.000 0.000 0.301 91 W C 2.771 178.936 176.519 -0.590 0.000 1.205 91 W CA 1.397 58.371 57.345 -0.619 0.000 1.285 91 W CB -0.200 28.554 29.460 -1.178 0.000 1.133 91 W HN 0.386 nan 8.180 nan 0.000 0.521 92 A N 0.477 123.175 122.820 -0.203 0.000 1.865 92 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 92 A C 1.892 179.561 177.584 0.142 0.000 1.191 92 A CA 2.363 54.513 52.037 0.188 0.000 0.623 92 A CB -0.868 18.314 19.000 0.303 0.000 0.826 92 A HN 0.177 nan 8.150 nan 0.000 0.444 93 K N 0.250 120.676 120.400 0.043 0.000 2.057 93 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 93 K C 2.054 178.637 176.600 -0.028 0.000 1.049 93 K CA 2.028 58.322 56.287 0.012 0.000 0.931 93 K CB -0.296 32.188 32.500 -0.026 0.000 0.714 93 K HN 0.449 nan 8.250 nan 0.000 0.440 94 K N -0.395 119.944 120.400 -0.102 0.000 2.074 94 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 94 K C 1.136 177.635 176.600 -0.167 0.000 1.048 94 K CA 1.530 57.704 56.287 -0.188 0.000 0.926 94 K CB -0.169 32.130 32.500 -0.334 0.000 0.713 94 K HN 0.422 nan 8.250 nan 0.000 0.444 95 H N 0.490 119.589 119.070 0.049 0.000 2.538 95 H HA 0.064 4.620 4.556 -0.000 0.000 0.286 95 H C 0.042 175.441 175.328 0.118 0.000 1.035 95 H CA 0.303 56.429 56.048 0.129 0.000 1.169 95 H CB 0.669 30.586 29.762 0.258 0.000 1.417 95 H HN 0.276 nan 8.280 nan 0.000 0.567 96 Q N -0.793 119.091 119.800 0.139 0.000 2.489 96 Q HA -0.187 4.153 4.340 -0.000 0.000 0.259 96 Q C -0.004 176.074 176.000 0.131 0.000 0.934 96 Q CA 0.621 56.486 55.803 0.105 0.000 1.131 96 Q CB -2.366 26.422 28.738 0.083 0.000 1.472 96 Q HN 0.544 nan 8.270 nan 0.000 0.560 97 I N 0.836 121.514 120.570 0.181 0.000 2.325 97 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 97 I C 0.809 177.019 176.117 0.155 0.000 1.019 97 I CA -0.365 61.042 61.300 0.179 0.000 1.302 97 I CB 1.434 39.586 38.000 0.254 0.000 1.401 97 I HN 0.166 nan 8.210 nan 0.000 0.485 98 A N 6.478 129.370 122.820 0.121 0.000 2.545 98 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 98 A C 0.300 178.022 177.584 0.231 0.000 1.340 98 A CA -0.157 51.972 52.037 0.153 0.000 1.016 98 A CB -0.367 18.670 19.000 0.061 0.000 1.122 98 A HN 0.779 nan 8.150 nan 0.000 0.537 99 A N 2.394 125.350 122.820 0.226 0.000 2.337 99 A HA 0.754 5.074 4.320 -0.000 0.000 0.331 99 A C -0.551 177.138 177.584 0.175 0.000 1.137 99 A CA -0.507 51.657 52.037 0.212 0.000 0.807 99 A CB 1.384 20.501 19.000 0.195 0.000 1.250 99 A HN 0.986 nan 8.150 nan 0.000 0.468 100 V N 1.055 121.044 119.914 0.126 0.000 2.483 100 V HA 0.583 4.703 4.120 -0.000 0.000 0.297 100 V C 0.704 176.837 176.094 0.064 0.000 1.027 100 V CA -0.320 62.005 62.300 0.041 0.000 0.855 100 V CB 1.601 33.379 31.823 -0.075 0.000 0.995 100 V HN 1.212 nan 8.190 nan 0.000 0.424 101 G N 4.993 113.832 108.800 0.064 0.000 2.370 101 G HA2 0.630 4.590 3.960 -0.000 0.000 0.272 101 G HA3 0.630 4.590 3.960 -0.000 0.000 0.272 101 G C -0.809 174.144 174.900 0.087 0.000 1.208 101 G CA -0.185 44.970 45.100 0.092 0.000 0.856 101 G HN 0.557 nan 8.290 nan 0.000 0.500 102 L N 1.241 122.535 121.223 0.118 0.000 2.350 102 L HA 0.645 4.985 4.340 -0.000 0.000 0.260 102 L C -0.209 176.795 176.870 0.222 0.000 1.015 102 L CA -1.146 53.782 54.840 0.147 0.000 0.821 102 L CB 2.398 44.515 42.059 0.098 0.000 1.370 102 L HN 0.726 nan 8.230 nan 0.000 0.416 103 F N -0.678 119.269 119.950 -0.006 0.000 2.585 103 F HA 0.527 5.054 4.527 -0.000 0.000 0.350 103 F C 0.721 176.505 175.800 -0.026 0.000 1.074 103 F CA -1.108 56.878 58.000 -0.024 0.000 1.032 103 F CB 0.942 39.932 39.000 -0.016 0.000 1.330 103 F HN 0.260 nan 8.300 nan 0.000 0.495 104 L N 1.344 122.288 121.223 -0.465 0.000 2.131 104 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 104 L C 2.405 178.906 176.870 -0.614 0.000 1.092 104 L CA 1.448 56.020 54.840 -0.446 0.000 0.759 104 L CB -0.969 40.893 42.059 -0.328 0.000 0.903 104 L HN 1.022 nan 8.230 nan 0.000 0.435 105 G N -1.362 106.645 108.800 -1.322 0.000 2.572 105 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 105 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 105 G C 0.378 175.092 174.900 -0.310 0.000 1.133 105 G CA -0.117 44.474 45.100 -0.848 0.000 0.791 105 G HN 0.216 nan 8.290 nan 0.000 0.538 106 D N 0.870 121.176 120.400 -0.156 0.000 2.434 106 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 106 D C 1.436 177.731 176.300 -0.007 0.000 1.185 106 D CA 1.114 55.159 54.000 0.075 0.000 0.886 106 D CB 0.789 41.682 40.800 0.155 0.000 1.148 106 D HN 0.246 nan 8.370 nan 0.000 0.483 107 G N 3.502 112.306 108.800 0.007 0.000 2.203 107 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 107 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 107 G C 0.247 175.127 174.900 -0.034 0.000 1.012 107 G CA 0.227 45.321 45.100 -0.010 0.000 0.749 107 G HN 0.703 nan 8.290 nan 0.000 0.512 108 D N -1.221 119.145 120.400 -0.057 0.000 2.686 108 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 108 D C 1.499 177.749 176.300 -0.082 0.000 1.160 108 D CA 1.296 55.248 54.000 -0.079 0.000 0.645 108 D CB -1.273 39.497 40.800 -0.050 0.000 1.039 108 D HN 0.545 nan 8.370 nan 0.000 0.423 109 S N -1.190 114.450 115.700 -0.099 0.000 2.368 109 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 109 S C 1.089 175.638 174.600 -0.085 0.000 1.029 109 S CA 0.537 58.690 58.200 -0.079 0.000 0.988 109 S CB 0.772 63.927 63.200 -0.075 0.000 0.838 109 S HN 0.254 nan 8.310 nan 0.000 0.462 110 V N 2.336 122.178 119.914 -0.120 0.000 2.525 110 V HA 0.303 4.423 4.120 -0.000 0.000 0.299 110 V C -0.556 175.467 176.094 -0.120 0.000 1.034 110 V CA -0.932 61.305 62.300 -0.106 0.000 0.863 110 V CB 1.909 33.669 31.823 -0.105 0.000 0.999 110 V HN 0.151 nan 8.190 nan 0.000 0.423 111 K N 2.990 123.338 120.400 -0.087 0.000 2.154 111 K HA 0.763 5.083 4.320 -0.000 0.000 0.264 111 K C -0.986 175.571 176.600 -0.072 0.000 1.008 111 K CA -0.495 55.745 56.287 -0.079 0.000 0.937 111 K CB 1.786 34.253 32.500 -0.056 0.000 1.002 111 K HN 0.418 nan 8.250 nan 0.000 0.469 112 V N 1.445 121.319 119.914 -0.066 0.000 2.733 112 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 112 V C -0.367 175.702 176.094 -0.041 0.000 1.084 112 V CA -0.922 61.346 62.300 -0.054 0.000 0.905 112 V CB 1.957 33.744 31.823 -0.061 0.000 1.010 112 V HN 1.026 nan 8.190 nan 0.000 0.424 113 T N 0.678 115.211 114.554 -0.036 0.000 2.932 113 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 113 T C -0.420 174.257 174.700 -0.038 0.000 1.039 113 T CA -0.724 61.355 62.100 -0.035 0.000 1.024 113 T CB 1.903 70.752 68.868 -0.031 0.000 1.090 113 T HN 0.708 nan 8.240 nan 0.000 0.496 114 Q N 1.105 120.876 119.800 -0.049 0.000 2.297 114 Q HA 0.152 4.492 4.340 -0.000 0.000 0.267 114 Q C 0.532 176.507 176.000 -0.040 0.000 1.006 114 Q CA -0.697 55.070 55.803 -0.059 0.000 0.896 114 Q CB 0.793 29.474 28.738 -0.095 0.000 1.186 114 Q HN 0.710 nan 8.270 nan 0.000 0.392 115 L N 3.996 125.201 121.223 -0.030 0.000 2.027 115 L HA 0.075 4.415 4.340 -0.000 0.000 0.206 115 L C -0.139 176.719 176.870 -0.019 0.000 1.074 115 L CA 2.016 56.844 54.840 -0.020 0.000 0.745 115 L CB 0.047 42.099 42.059 -0.012 0.000 0.898 115 L HN 0.841 nan 8.230 nan 0.000 0.433 116 D N -2.383 118.004 120.400 -0.020 0.000 2.937 116 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 116 D C 0.480 176.769 176.300 -0.019 0.000 1.274 116 D CA -0.267 53.724 54.000 -0.016 0.000 0.869 116 D CB 1.518 42.313 40.800 -0.007 0.000 1.675 116 D HN -0.025 nan 8.370 nan 0.000 0.538 117 E N 1.620 121.809 120.200 -0.019 0.000 2.097 117 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 117 E C 1.065 177.662 176.600 -0.006 0.000 1.000 117 E CA 1.728 58.117 56.400 -0.018 0.000 0.804 117 E CB 0.233 29.924 29.700 -0.014 0.000 0.740 117 E HN 0.605 nan 8.360 nan 0.000 0.454 118 E N -0.638 119.562 120.200 -0.000 0.000 2.208 118 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 118 E C 1.755 178.363 176.600 0.014 0.000 0.988 118 E CA 0.573 56.977 56.400 0.007 0.000 0.828 118 E CB 0.007 29.711 29.700 0.006 0.000 0.763 118 E HN 0.297 nan 8.360 nan 0.000 0.478 119 L N -0.245 120.985 121.223 0.012 0.000 2.554 119 L HA 0.136 4.475 4.340 -0.000 0.000 0.226 119 L C 1.419 178.312 176.870 0.038 0.000 1.137 119 L CA 0.217 55.070 54.840 0.021 0.000 0.863 119 L CB -0.552 41.516 42.059 0.016 0.000 0.985 119 L HN 0.248 nan 8.230 nan 0.000 0.451 120 G N 0.330 109.150 108.800 0.033 0.000 2.523 120 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.271 120 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.271 120 G C 0.184 175.106 174.900 0.038 0.000 1.146 120 G CA -0.025 45.117 45.100 0.071 0.000 0.961 120 G HN 0.426 nan 8.290 nan 0.000 0.549 121 H N 0.672 119.748 119.070 0.011 0.000 2.794 121 H HA 0.392 4.948 4.556 -0.000 0.000 0.256 121 H C 0.005 175.341 175.328 0.013 0.000 1.637 121 H CA 0.272 56.328 56.048 0.013 0.000 1.222 121 H CB -0.238 29.534 29.762 0.018 0.000 1.545 121 H HN 0.227 nan 8.280 nan 0.000 0.518 122 V N 1.122 121.076 119.914 0.067 0.000 2.394 122 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 122 V C 0.823 176.925 176.094 0.012 0.000 1.031 122 V CA -0.761 61.564 62.300 0.041 0.000 0.881 122 V CB 1.678 33.519 31.823 0.029 0.000 0.982 122 V HN 0.575 nan 8.190 nan 0.000 0.451 123 G N 3.772 112.580 108.800 0.013 0.000 2.389 123 G HA2 0.582 4.542 3.960 -0.000 0.000 0.328 123 G HA3 0.582 4.542 3.960 -0.000 0.000 0.328 123 G C -1.172 173.720 174.900 -0.013 0.000 1.133 123 G CA -0.547 44.549 45.100 -0.006 0.000 0.891 123 G HN 0.595 nan 8.290 nan 0.000 0.485 124 L N 2.408 123.618 121.223 -0.020 0.000 2.272 124 L HA 0.747 5.087 4.340 -0.000 0.000 0.289 124 L C 0.577 177.430 176.870 -0.029 0.000 1.032 124 L CA -0.703 54.124 54.840 -0.022 0.000 0.810 124 L CB 0.837 42.883 42.059 -0.020 0.000 1.205 124 L HN 0.644 nan 8.230 nan 0.000 0.422 125 A N 5.724 128.525 122.820 -0.031 0.000 2.354 125 A HA 0.623 4.943 4.320 -0.000 0.000 0.269 125 A C -0.430 177.132 177.584 -0.036 0.000 1.109 125 A CA -0.302 51.711 52.037 -0.040 0.000 0.800 125 A CB 0.356 19.330 19.000 -0.043 0.000 1.045 125 A HN 0.821 nan 8.150 nan 0.000 0.489 126 Q N 1.286 121.062 119.800 -0.040 0.000 2.456 126 Q HA 0.651 4.991 4.340 -0.000 0.000 0.283 126 Q C -3.021 172.956 176.000 -0.039 0.000 1.084 126 Q CA -2.313 53.469 55.803 -0.035 0.000 0.801 126 Q CB 1.484 30.204 28.738 -0.031 0.000 1.434 126 Q HN 0.344 nan 8.270 nan 0.000 0.419 127 P HA 0.097 nan 4.420 nan 0.000 0.265 127 P C -0.501 176.778 177.300 -0.036 0.000 1.193 127 P CA 0.473 63.553 63.100 -0.033 0.000 0.765 127 P CB 0.842 32.527 31.700 -0.025 0.000 0.823 128 G N 1.018 109.794 108.800 -0.040 0.000 3.247 128 G HA2 0.424 4.384 3.960 -0.000 0.000 0.163 128 G HA3 0.424 4.384 3.960 -0.000 0.000 0.163 128 G C -0.760 174.120 174.900 -0.033 0.000 1.206 128 G CA -0.243 44.831 45.100 -0.042 0.000 0.918 128 G HN 0.480 nan 8.290 nan 0.000 0.625 129 S N 0.829 116.509 115.700 -0.033 0.000 2.462 129 S HA 0.545 5.015 4.470 -0.000 0.000 0.294 129 S C -1.644 172.943 174.600 -0.021 0.000 1.144 129 S CA -1.503 56.684 58.200 -0.023 0.000 1.088 129 S CB 2.039 65.227 63.200 -0.020 0.000 1.009 129 S HN 0.285 nan 8.310 nan 0.000 0.484 130 P HA 0.120 nan 4.420 nan 0.000 0.255 130 P C 0.909 178.208 177.300 -0.002 0.000 1.248 130 P CA 0.073 63.167 63.100 -0.009 0.000 0.807 130 P CB 0.209 31.905 31.700 -0.006 0.000 1.150 131 K N 0.368 120.767 120.400 -0.002 0.000 2.009 131 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 131 K C 2.005 178.610 176.600 0.008 0.000 1.049 131 K CA 1.209 57.499 56.287 0.004 0.000 0.929 131 K CB -0.615 31.887 32.500 0.002 0.000 0.714 131 K HN -0.018 nan 8.250 nan 0.000 0.440 132 L N 1.400 122.625 121.223 0.003 0.000 1.994 132 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 132 L C 2.046 178.923 176.870 0.012 0.000 1.071 132 L CA 1.633 56.476 54.840 0.005 0.000 0.745 132 L CB -0.369 41.690 42.059 0.001 0.000 0.892 132 L HN 0.263 nan 8.230 nan 0.000 0.431 133 I N -0.157 120.418 120.570 0.010 0.000 2.252 133 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 133 I C 2.106 178.241 176.117 0.031 0.000 1.102 133 I CA 1.046 62.357 61.300 0.019 0.000 1.385 133 I CB -0.513 37.492 38.000 0.009 0.000 1.064 133 I HN 0.373 nan 8.210 nan 0.000 0.414 134 N N 0.644 119.358 118.700 0.023 0.000 2.104 134 N HA -0.188 4.551 4.740 -0.000 0.000 0.190 134 N C 2.080 177.616 175.510 0.043 0.000 1.024 134 N CA 1.922 54.989 53.050 0.029 0.000 0.853 134 N CB -0.485 38.014 38.487 0.020 0.000 1.008 134 N HN 0.432 nan 8.380 nan 0.000 0.424 135 S N 0.490 116.216 115.700 0.042 0.000 2.368 135 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 135 S C 2.155 176.812 174.600 0.096 0.000 1.030 135 S CA 0.650 58.884 58.200 0.056 0.000 0.999 135 S CB -0.695 62.529 63.200 0.041 0.000 0.844 135 S HN 0.241 nan 8.310 nan 0.000 0.459 136 L N 0.807 122.089 121.223 0.097 0.000 2.017 136 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 136 L C 2.729 179.732 176.870 0.222 0.000 1.073 136 L CA 1.249 56.195 54.840 0.177 0.000 0.745 136 L CB -0.679 41.437 42.059 0.094 0.000 0.894 136 L HN 0.307 nan 8.230 nan 0.000 0.432 137 L N -0.484 120.814 121.223 0.126 0.000 2.012 137 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 137 L C 2.509 179.423 176.870 0.074 0.000 1.073 137 L CA 1.454 56.349 54.840 0.093 0.000 0.748 137 L CB -0.587 41.508 42.059 0.059 0.000 0.891 137 L HN 0.288 nan 8.230 nan 0.000 0.431 138 E N -0.091 120.150 120.200 0.068 0.000 2.204 138 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 138 E C 1.436 178.063 176.600 0.046 0.000 0.990 138 E CA 0.790 57.219 56.400 0.050 0.000 0.821 138 E CB -0.076 29.651 29.700 0.045 0.000 0.750 138 E HN 0.432 nan 8.360 nan 0.000 0.477 139 N N -0.620 118.131 118.700 0.085 0.000 2.398 139 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 139 N C 0.749 176.174 175.510 -0.141 0.000 1.122 139 N CA 0.880 53.962 53.050 0.054 0.000 0.866 139 N CB 1.267 39.899 38.487 0.241 0.000 0.970 139 N HN 0.262 nan 8.380 nan 0.000 0.462 140 G N -0.127 108.616 108.800 -0.096 0.000 2.131 140 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 140 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 140 G C -0.424 174.325 174.900 -0.251 0.000 0.990 140 G CA -0.300 44.697 45.100 -0.172 0.000 0.671 140 G HN 0.315 nan 8.290 nan 0.000 0.521 141 Y N -1.141 119.181 120.300 0.037 0.000 2.354 141 Y HA 0.655 5.205 4.550 -0.000 0.000 0.322 141 Y C 0.505 176.429 175.900 0.041 0.000 1.253 141 Y CA -1.220 56.905 58.100 0.042 0.000 1.272 141 Y CB 1.300 39.784 38.460 0.040 0.000 1.255 141 Y HN 0.129 nan 8.280 nan 0.000 0.500 142 L N 5.601 126.955 121.223 0.218 0.000 2.283 142 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 142 L C -2.931 174.018 176.870 0.132 0.000 1.033 142 L CA -3.380 51.540 54.840 0.133 0.000 0.848 142 L CB 0.415 42.539 42.059 0.109 0.000 1.226 142 L HN 0.309 nan 8.230 nan 0.000 0.429 143 P HA 0.223 nan 4.420 nan 0.000 0.276 143 P C -1.103 176.245 177.300 0.081 0.000 1.230 143 P CA -0.117 63.032 63.100 0.082 0.000 0.776 143 P CB 1.105 32.839 31.700 0.057 0.000 0.888 144 V N 4.714 124.693 119.914 0.107 0.000 2.380 144 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 144 V C -0.179 176.017 176.094 0.170 0.000 1.015 144 V CA -0.569 61.822 62.300 0.151 0.000 0.834 144 V CB 1.811 33.742 31.823 0.179 0.000 1.009 144 V HN 0.212 nan 8.190 nan 0.000 0.428 145 V N 4.275 124.262 119.914 0.122 0.000 2.357 145 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 145 V C 0.603 176.599 176.094 -0.162 0.000 1.018 145 V CA -0.444 61.874 62.300 0.030 0.000 0.841 145 V CB 1.824 33.642 31.823 -0.008 0.000 0.991 145 V HN 0.938 nan 8.190 nan 0.000 0.437 146 S N 3.092 118.674 115.700 -0.197 0.000 2.614 146 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 146 S C 0.853 175.316 174.600 -0.228 0.000 1.303 146 S CA 0.064 57.962 58.200 -0.504 0.000 1.000 146 S CB 1.287 64.403 63.200 -0.141 0.000 0.935 146 S HN 1.040 nan 8.310 nan 0.000 0.551 147 S N 0.647 116.220 115.700 -0.212 0.000 2.602 147 S HA 0.306 4.776 4.470 -0.000 0.000 0.246 147 S C 0.199 174.791 174.600 -0.014 0.000 1.009 147 S CA -0.725 57.418 58.200 -0.095 0.000 1.052 147 S CB -0.755 62.397 63.200 -0.080 0.000 0.778 147 S HN 0.593 nan 8.310 nan 0.000 0.455 148 I N 2.139 122.743 120.570 0.057 0.000 2.440 148 I HA 0.671 4.841 4.170 -0.000 0.000 0.294 148 I C 0.961 177.159 176.117 0.136 0.000 0.995 148 I CA -0.225 61.168 61.300 0.156 0.000 1.306 148 I CB 0.817 38.965 38.000 0.248 0.000 1.407 148 I HN 0.402 nan 8.210 nan 0.000 0.501 149 G N 3.887 112.728 108.800 0.069 0.000 3.022 149 G HA2 0.666 4.626 3.960 -0.000 0.000 0.284 149 G HA3 0.666 4.626 3.960 -0.000 0.000 0.284 149 G C -1.647 173.274 174.900 0.036 0.000 1.375 149 G CA -0.514 44.500 45.100 -0.143 0.000 0.902 149 G HN 0.447 nan 8.290 nan 0.000 0.538 150 V N -0.057 119.823 119.914 -0.056 0.000 2.932 150 V HA 0.703 4.822 4.120 -0.000 0.000 0.307 150 V C 0.269 176.364 176.094 0.002 0.000 1.147 150 V CA 0.055 62.392 62.300 0.062 0.000 0.951 150 V CB 1.922 33.849 31.823 0.173 0.000 1.031 150 V HN 1.384 nan 8.190 nan 0.000 0.426 151 T N 1.479 116.046 114.554 0.020 0.000 2.828 151 T HA 0.241 4.590 4.350 -0.000 0.000 0.290 151 T C 0.672 175.374 174.700 0.004 0.000 1.019 151 T CA 0.075 62.173 62.100 -0.003 0.000 1.031 151 T CB 0.856 69.718 68.868 -0.011 0.000 1.001 151 T HN 0.681 nan 8.240 nan 0.000 0.531 152 D N 0.734 121.130 120.400 -0.007 0.000 2.221 152 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 152 D C 1.633 177.938 176.300 0.008 0.000 0.982 152 D CA 1.162 55.161 54.000 -0.002 0.000 0.857 152 D CB -0.093 40.702 40.800 -0.008 0.000 0.934 152 D HN 0.756 nan 8.370 nan 0.000 0.475 153 E N -0.881 119.323 120.200 0.007 0.000 2.489 153 E HA 0.288 4.638 4.350 -0.000 0.000 0.193 153 E C 1.215 177.831 176.600 0.026 0.000 1.057 153 E CA 0.457 56.864 56.400 0.012 0.000 0.866 153 E CB 0.344 30.047 29.700 0.004 0.000 0.916 153 E HN 0.216 nan 8.360 nan 0.000 0.500 154 G N 0.634 109.457 108.800 0.038 0.000 2.131 154 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.201 154 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.201 154 G C -0.259 174.689 174.900 0.080 0.000 1.000 154 G CA -0.502 44.634 45.100 0.060 0.000 0.680 154 G HN 0.054 nan 8.290 nan 0.000 0.514 155 Q N 0.156 120.005 119.800 0.081 0.000 2.303 155 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 155 Q C 0.918 177.019 176.000 0.169 0.000 0.941 155 Q CA -0.425 55.458 55.803 0.133 0.000 0.931 155 Q CB 1.531 30.308 28.738 0.065 0.000 1.215 155 Q HN 0.508 nan 8.270 nan 0.000 0.437 156 L N 2.831 124.186 121.223 0.220 0.000 2.456 156 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 156 L C 0.272 177.293 176.870 0.251 0.000 1.189 156 L CA 0.419 55.385 54.840 0.211 0.000 0.846 156 L CB 0.266 42.411 42.059 0.143 0.000 1.111 156 L HN 0.348 nan 8.230 nan 0.000 0.475 157 M N 2.871 122.574 119.600 0.172 0.000 2.386 157 M HA 0.261 4.741 4.480 -0.000 0.000 0.293 157 M C -0.953 175.406 176.300 0.099 0.000 1.120 157 M CA -0.809 54.569 55.300 0.131 0.000 0.909 157 M CB 1.796 34.433 32.600 0.062 0.000 1.661 157 M HN 0.397 nan 8.290 nan 0.000 0.452 158 N N 2.145 120.898 118.700 0.087 0.000 2.419 158 N HA 0.516 5.256 4.740 -0.000 0.000 0.264 158 N C -1.654 173.877 175.510 0.036 0.000 1.031 158 N CA -0.119 52.967 53.050 0.060 0.000 0.951 158 N CB 0.868 39.389 38.487 0.058 0.000 1.101 158 N HN 0.444 nan 8.380 nan 0.000 0.488 159 V N 3.694 123.619 119.914 0.018 0.000 2.555 159 V HA 0.314 4.434 4.120 -0.000 0.000 0.302 159 V C 0.507 176.600 176.094 -0.002 0.000 1.038 159 V CA -1.283 61.018 62.300 0.001 0.000 0.887 159 V CB 1.501 33.312 31.823 -0.019 0.000 0.991 159 V HN 0.744 nan 8.190 nan 0.000 0.434 160 N N 2.914 121.613 118.700 -0.001 0.000 2.294 160 N HA -0.039 4.701 4.740 -0.000 0.000 0.263 160 N C 1.097 176.602 175.510 -0.008 0.000 1.281 160 N CA 0.720 53.770 53.050 0.000 0.000 0.846 160 N CB 1.644 40.132 38.487 0.002 0.000 1.061 160 N HN 0.866 nan 8.380 nan 0.000 0.478 161 A N 4.222 127.039 122.820 -0.005 0.000 1.968 161 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 161 A C 1.635 179.211 177.584 -0.012 0.000 1.169 161 A CA 1.142 53.170 52.037 -0.015 0.000 0.638 161 A CB -0.068 18.929 19.000 -0.005 0.000 0.812 161 A HN 0.768 nan 8.150 nan 0.000 0.446 162 D N -0.189 120.210 120.400 -0.001 0.000 2.117 162 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 162 D C 2.149 178.444 176.300 -0.009 0.000 0.987 162 D CA 1.509 55.509 54.000 -0.001 0.000 0.829 162 D CB -0.313 40.491 40.800 0.006 0.000 0.961 162 D HN 0.629 nan 8.370 nan 0.000 0.460 163 Q N 0.274 120.067 119.800 -0.011 0.000 2.187 163 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 163 Q C 2.196 178.181 176.000 -0.025 0.000 0.957 163 Q CA 0.998 56.791 55.803 -0.016 0.000 0.857 163 Q CB -0.002 28.727 28.738 -0.014 0.000 0.929 163 Q HN 0.177 nan 8.270 nan 0.000 0.453 164 A N 1.375 124.177 122.820 -0.031 0.000 1.883 164 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 164 A C 2.314 179.872 177.584 -0.044 0.000 1.186 164 A CA 1.741 53.751 52.037 -0.045 0.000 0.624 164 A CB -0.904 18.062 19.000 -0.056 0.000 0.822 164 A HN 0.395 nan 8.150 nan 0.000 0.444 165 A N -1.119 121.679 122.820 -0.037 0.000 1.933 165 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 165 A C 2.299 179.865 177.584 -0.030 0.000 1.175 165 A CA 2.276 54.293 52.037 -0.034 0.000 0.628 165 A CB -1.264 17.720 19.000 -0.026 0.000 0.814 165 A HN 0.447 nan 8.150 nan 0.000 0.444 166 T N 0.393 114.932 114.554 -0.025 0.000 2.708 166 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 166 T C 2.221 176.906 174.700 -0.025 0.000 1.037 166 T CA 1.653 63.740 62.100 -0.021 0.000 1.146 166 T CB -0.459 68.399 68.868 -0.017 0.000 0.865 166 T HN 0.596 nan 8.240 nan 0.000 0.435 167 A N 1.065 123.867 122.820 -0.029 0.000 1.933 167 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 167 A C 2.230 179.793 177.584 -0.035 0.000 1.175 167 A CA 1.131 53.148 52.037 -0.033 0.000 0.628 167 A CB -0.739 18.238 19.000 -0.039 0.000 0.814 167 A HN 0.388 nan 8.150 nan 0.000 0.444 168 L N -0.299 120.901 121.223 -0.039 0.000 2.093 168 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 168 L C 2.691 179.542 176.870 -0.031 0.000 1.085 168 L CA 1.954 56.771 54.840 -0.039 0.000 0.755 168 L CB -0.802 41.231 42.059 -0.043 0.000 0.904 168 L HN 0.346 nan 8.230 nan 0.000 0.435 169 A N -0.441 122.361 122.820 -0.029 0.000 1.908 169 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 169 A C 2.461 180.033 177.584 -0.019 0.000 1.181 169 A CA 1.997 54.020 52.037 -0.024 0.000 0.627 169 A CB -1.185 17.801 19.000 -0.023 0.000 0.818 169 A HN 0.554 nan 8.150 nan 0.000 0.445 170 A N -1.228 121.580 122.820 -0.020 0.000 1.902 170 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 170 A C 2.314 179.888 177.584 -0.017 0.000 1.181 170 A CA 2.314 54.341 52.037 -0.017 0.000 0.623 170 A CB -1.260 17.729 19.000 -0.018 0.000 0.818 170 A HN 0.435 nan 8.150 nan 0.000 0.443 171 T N 0.260 114.802 114.554 -0.021 0.000 2.746 171 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 171 T C 1.582 176.273 174.700 -0.015 0.000 1.039 171 T CA 1.484 63.572 62.100 -0.021 0.000 1.142 171 T CB -0.274 68.577 68.868 -0.028 0.000 0.866 171 T HN 0.365 nan 8.240 nan 0.000 0.444 172 L N 0.190 121.404 121.223 -0.015 0.000 2.567 172 L HA 0.296 4.636 4.340 -0.000 0.000 0.225 172 L C 1.496 178.362 176.870 -0.007 0.000 1.119 172 L CA 0.012 54.846 54.840 -0.010 0.000 0.871 172 L CB -0.461 41.591 42.059 -0.012 0.000 1.036 172 L HN 0.421 nan 8.230 nan 0.000 0.459 173 G N 1.575 110.370 108.800 -0.008 0.000 2.359 173 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.298 173 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.298 173 G C 0.087 174.984 174.900 -0.005 0.000 1.030 173 G CA 0.297 45.393 45.100 -0.005 0.000 1.149 173 G HN 0.493 nan 8.290 nan 0.000 0.512 174 A N 0.344 123.158 122.820 -0.011 0.000 2.337 174 A HA 0.753 5.073 4.320 -0.000 0.000 0.331 174 A C 0.234 177.807 177.584 -0.018 0.000 1.137 174 A CA -0.609 51.418 52.037 -0.016 0.000 0.807 174 A CB 1.038 20.023 19.000 -0.026 0.000 1.250 174 A HN 0.306 nan 8.150 nan 0.000 0.468 175 D N -0.119 120.269 120.400 -0.020 0.000 2.368 175 D HA 0.401 5.041 4.640 -0.000 0.000 0.240 175 D C -0.803 175.475 176.300 -0.037 0.000 1.169 175 D CA 0.497 54.483 54.000 -0.023 0.000 0.906 175 D CB 1.323 42.111 40.800 -0.021 0.000 1.187 175 D HN 0.299 nan 8.370 nan 0.000 0.435 176 L N 1.752 122.957 121.223 -0.030 0.000 2.470 176 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 176 L C -1.445 175.413 176.870 -0.019 0.000 0.964 176 L CA -0.356 54.465 54.840 -0.031 0.000 0.839 176 L CB 1.410 43.456 42.059 -0.022 0.000 1.276 176 L HN 0.299 nan 8.230 nan 0.000 0.403 177 I N 5.919 126.476 120.570 -0.022 0.000 2.406 177 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 177 I C -0.807 175.319 176.117 0.014 0.000 0.999 177 I CA -0.625 60.680 61.300 0.008 0.000 1.124 177 I CB 1.824 39.847 38.000 0.039 0.000 1.289 177 I HN 0.457 nan 8.210 nan 0.000 0.441 178 L N 7.278 128.516 121.223 0.025 0.000 2.270 178 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 178 L C -0.398 176.508 176.870 0.061 0.000 1.059 178 L CA -0.387 54.474 54.840 0.035 0.000 0.839 178 L CB 0.486 42.561 42.059 0.027 0.000 1.221 178 L HN 0.399 nan 8.230 nan 0.000 0.431 179 L N 3.174 124.451 121.223 0.089 0.000 2.290 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 179 L C 0.083 177.072 176.870 0.199 0.000 1.078 179 L CA 0.153 55.082 54.840 0.149 0.000 0.815 179 L CB 1.300 43.473 42.059 0.191 0.000 1.162 179 L HN 0.663 nan 8.230 nan 0.000 0.435 180 S N 0.777 116.597 115.700 0.200 0.000 2.671 180 S HA 0.183 4.653 4.470 -0.000 0.000 0.277 180 S C -1.052 173.604 174.600 0.094 0.000 1.165 180 S CA -0.771 57.561 58.200 0.221 0.000 0.822 180 S CB 1.958 65.226 63.200 0.113 0.000 1.150 180 S HN 0.556 nan 8.310 nan 0.000 0.479 181 D N 2.633 123.090 120.400 0.095 0.000 2.551 181 D HA 0.336 4.976 4.640 -0.000 0.000 0.223 181 D C -0.151 176.072 176.300 -0.128 0.000 1.144 181 D CA -0.105 53.791 54.000 -0.172 0.000 1.025 181 D CB -0.548 40.255 40.800 0.004 0.000 1.085 181 D HN 0.406 nan 8.370 nan 0.000 0.506 182 V N 0.128 119.955 119.914 -0.146 0.000 2.881 182 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 182 V C 0.233 176.264 176.094 -0.105 0.000 1.070 182 V CA -0.866 61.381 62.300 -0.089 0.000 0.976 182 V CB 1.658 33.451 31.823 -0.051 0.000 1.038 182 V HN 0.318 nan 8.190 nan 0.000 0.446 183 S N 1.504 117.162 115.700 -0.071 0.000 2.718 183 S HA 0.813 5.283 4.470 -0.000 0.000 0.300 183 S C 0.376 174.949 174.600 -0.046 0.000 1.117 183 S CA -0.199 57.964 58.200 -0.062 0.000 1.002 183 S CB 1.180 64.350 63.200 -0.051 0.000 1.092 183 S HN 1.799 nan 8.310 nan 0.000 0.542 184 G N 0.133 108.909 108.800 -0.040 0.000 2.406 184 G HA2 0.470 4.430 3.960 -0.000 0.000 0.251 184 G HA3 0.470 4.430 3.960 -0.000 0.000 0.251 184 G C -0.400 174.485 174.900 -0.026 0.000 1.271 184 G CA -0.776 44.305 45.100 -0.033 0.000 0.859 184 G HN 0.709 nan 8.290 nan 0.000 0.540 185 I N 2.172 122.729 120.570 -0.022 0.000 2.337 185 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 185 I C 0.283 176.390 176.117 -0.017 0.000 1.046 185 I CA -0.157 61.132 61.300 -0.018 0.000 1.324 185 I CB 0.881 38.873 38.000 -0.014 0.000 1.409 185 I HN 0.109 nan 8.210 nan 0.000 0.494 186 L N 5.546 126.760 121.223 -0.015 0.000 2.343 186 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 186 L C 0.032 176.895 176.870 -0.012 0.000 1.056 186 L CA -1.006 53.826 54.840 -0.015 0.000 0.804 186 L CB 1.092 43.142 42.059 -0.015 0.000 1.203 186 L HN 0.594 nan 8.230 nan 0.000 0.440 187 D N 0.908 121.301 120.400 -0.012 0.000 2.440 187 D HA 0.106 4.746 4.640 -0.000 0.000 0.269 187 D C 1.222 177.516 176.300 -0.009 0.000 1.249 187 D CA -0.274 53.720 54.000 -0.010 0.000 1.055 187 D CB 0.442 41.236 40.800 -0.009 0.000 1.104 187 D HN 0.554 nan 8.370 nan 0.000 0.561 188 G N -1.388 107.408 108.800 -0.008 0.000 2.559 188 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 188 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 188 G C 1.065 175.961 174.900 -0.007 0.000 1.126 188 G CA 0.162 45.258 45.100 -0.007 0.000 0.778 188 G HN 0.412 nan 8.290 nan 0.000 0.543 189 K N -0.123 120.272 120.400 -0.008 0.000 2.446 189 K HA 0.301 4.621 4.320 -0.000 0.000 0.203 189 K C 1.479 178.073 176.600 -0.010 0.000 1.027 189 K CA 0.298 56.580 56.287 -0.009 0.000 1.166 189 K CB 0.332 32.827 32.500 -0.008 0.000 0.869 189 K HN 0.210 nan 8.250 nan 0.000 0.504 190 G N 1.198 109.992 108.800 -0.011 0.000 2.166 190 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 190 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 190 G C -0.044 174.847 174.900 -0.014 0.000 0.986 190 G CA 0.184 45.277 45.100 -0.012 0.000 0.683 190 G HN 0.344 nan 8.290 nan 0.000 0.527 191 Q N -0.365 119.426 119.800 -0.014 0.000 2.235 191 Q HA 0.409 4.749 4.340 -0.000 0.000 0.256 191 Q C 0.671 176.660 176.000 -0.018 0.000 0.951 191 Q CA -0.880 54.913 55.803 -0.017 0.000 0.890 191 Q CB 0.990 29.718 28.738 -0.016 0.000 1.279 191 Q HN 0.466 nan 8.270 nan 0.000 0.444 192 R N 3.078 123.565 120.500 -0.021 0.000 2.484 192 R HA 0.073 4.413 4.340 -0.000 0.000 0.293 192 R C -0.319 175.970 176.300 -0.019 0.000 1.023 192 R CA 0.054 56.141 56.100 -0.022 0.000 1.037 192 R CB 0.057 30.340 30.300 -0.028 0.000 0.951 192 R HN 0.514 nan 8.270 nan 0.000 0.418 193 I N 5.759 126.318 120.570 -0.017 0.000 2.389 193 I HA 0.009 4.179 4.170 -0.000 0.000 0.295 193 I C 1.299 177.408 176.117 -0.015 0.000 1.117 193 I CA 0.033 61.324 61.300 -0.014 0.000 1.317 193 I CB 1.182 39.175 38.000 -0.012 0.000 1.431 193 I HN 0.816 nan 8.210 nan 0.000 0.521 194 A N 5.886 128.697 122.820 -0.015 0.000 1.968 194 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 194 A C 0.768 178.345 177.584 -0.011 0.000 1.169 194 A CA 1.057 53.085 52.037 -0.015 0.000 0.638 194 A CB -0.018 18.972 19.000 -0.016 0.000 0.812 194 A HN 0.718 nan 8.150 nan 0.000 0.446 195 E N -0.987 119.208 120.200 -0.009 0.000 2.314 195 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 195 E C -0.770 175.827 176.600 -0.006 0.000 0.884 195 E CA -0.523 55.873 56.400 -0.006 0.000 0.753 195 E CB 1.931 31.629 29.700 -0.004 0.000 1.213 195 E HN 0.527 nan 8.360 nan 0.000 0.432 196 M N -0.903 118.694 119.600 -0.005 0.000 2.534 196 M HA 0.451 4.931 4.480 -0.000 0.000 0.280 196 M C -0.763 175.535 176.300 -0.003 0.000 1.217 196 M CA -0.921 54.376 55.300 -0.004 0.000 0.893 196 M CB 1.942 34.538 32.600 -0.005 0.000 1.730 196 M HN 0.414 nan 8.290 nan 0.000 0.483 197 T N 0.183 114.735 114.554 -0.003 0.000 2.898 197 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 197 T C 1.261 175.960 174.700 -0.002 0.000 1.049 197 T CA -0.057 62.041 62.100 -0.002 0.000 1.095 197 T CB 1.235 70.102 68.868 -0.002 0.000 0.976 197 T HN 0.912 nan 8.240 nan 0.000 0.539 198 A N 2.203 125.022 122.820 -0.002 0.000 1.958 198 A HA 0.008 4.328 4.320 -0.000 0.000 0.221 198 A C 2.643 180.226 177.584 -0.002 0.000 1.178 198 A CA 2.162 54.198 52.037 -0.002 0.000 0.642 198 A CB -1.547 17.451 19.000 -0.002 0.000 0.816 198 A HN 1.283 nan 8.150 nan 0.000 0.453 199 A N -0.248 122.570 122.820 -0.002 0.000 1.877 199 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 199 A C 2.137 179.720 177.584 -0.002 0.000 1.186 199 A CA 2.145 54.181 52.037 -0.002 0.000 0.620 199 A CB -0.465 18.534 19.000 -0.002 0.000 0.822 199 A HN 0.619 nan 8.150 nan 0.000 0.443 200 K N -0.330 120.069 120.400 -0.003 0.000 2.025 200 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 200 K C 2.156 178.754 176.600 -0.003 0.000 1.049 200 K CA 1.322 57.607 56.287 -0.003 0.000 0.933 200 K CB -0.412 32.086 32.500 -0.003 0.000 0.714 200 K HN 0.303 nan 8.250 nan 0.000 0.438 201 A N 1.353 124.171 122.820 -0.003 0.000 1.917 201 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 201 A C 2.071 179.654 177.584 -0.003 0.000 1.182 201 A CA 2.049 54.084 52.037 -0.003 0.000 0.633 201 A CB -0.747 18.251 19.000 -0.003 0.000 0.819 201 A HN 0.645 nan 8.150 nan 0.000 0.448 202 E N -0.724 119.474 120.200 -0.002 0.000 2.085 202 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 202 E C 2.246 178.844 176.600 -0.002 0.000 0.994 202 E CA 1.457 57.855 56.400 -0.002 0.000 0.801 202 E CB -0.155 29.544 29.700 -0.002 0.000 0.743 202 E HN 0.801 nan 8.360 nan 0.000 0.453 203 Q N 0.282 120.081 119.800 -0.002 0.000 2.079 203 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 203 Q C 2.324 178.322 176.000 -0.003 0.000 0.974 203 Q CA 1.150 56.951 55.803 -0.003 0.000 0.840 203 Q CB -0.060 28.676 28.738 -0.003 0.000 0.898 203 Q HN 0.356 nan 8.270 nan 0.000 0.430 204 L N 0.470 121.691 121.223 -0.003 0.000 2.046 204 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 204 L C 2.433 179.301 176.870 -0.003 0.000 1.077 204 L CA 0.986 55.824 54.840 -0.004 0.000 0.747 204 L CB -0.355 41.701 42.059 -0.005 0.000 0.896 204 L HN 0.332 nan 8.230 nan 0.000 0.432 205 I N -0.241 120.327 120.570 -0.003 0.000 2.163 205 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 205 I C 2.662 178.777 176.117 -0.002 0.000 1.085 205 I CA 1.639 62.938 61.300 -0.002 0.000 1.347 205 I CB -0.371 37.628 38.000 -0.002 0.000 1.044 205 I HN 0.370 nan 8.210 nan 0.000 0.408 206 E N 0.562 120.761 120.200 -0.002 0.000 2.153 206 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 206 E C 1.850 178.449 176.600 -0.002 0.000 0.988 206 E CA 1.073 57.472 56.400 -0.002 0.000 0.811 206 E CB 0.099 29.798 29.700 -0.002 0.000 0.746 206 E HN 0.358 nan 8.360 nan 0.000 0.466 207 Q N -0.570 119.229 119.800 -0.002 0.000 2.204 207 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 207 Q C 0.704 176.702 176.000 -0.003 0.000 0.861 207 Q CA 0.546 56.348 55.803 -0.003 0.000 0.971 207 Q CB 0.767 29.503 28.738 -0.003 0.000 1.095 207 Q HN 0.521 nan 8.270 nan 0.000 0.486 208 G N 0.934 109.732 108.800 -0.003 0.000 2.189 208 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 208 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 208 G C 0.874 175.772 174.900 -0.004 0.000 0.975 208 G CA 0.781 45.879 45.100 -0.003 0.000 0.644 208 G HN 0.426 nan 8.290 nan 0.000 0.537 209 I N 0.798 121.365 120.570 -0.004 0.000 2.202 209 I HA 0.120 4.289 4.170 -0.000 0.000 0.242 209 I C 1.815 177.929 176.117 -0.006 0.000 1.091 209 I CA 0.742 62.039 61.300 -0.005 0.000 1.368 209 I CB -0.145 37.852 38.000 -0.006 0.000 1.058 209 I HN 0.276 nan 8.210 nan 0.000 0.410 210 I N 1.571 122.137 120.570 -0.005 0.000 2.574 210 I HA -0.074 4.096 4.170 -0.000 0.000 0.291 210 I C 0.848 176.962 176.117 -0.005 0.000 1.131 210 I CA 0.252 61.548 61.300 -0.006 0.000 1.352 210 I CB -0.300 37.697 38.000 -0.005 0.000 1.431 210 I HN 0.152 nan 8.210 nan 0.000 0.543 211 T N 4.143 118.693 114.554 -0.007 0.000 2.847 211 T HA 0.269 4.619 4.350 -0.000 0.000 0.279 211 T C -0.111 174.586 174.700 -0.006 0.000 0.984 211 T CA 0.105 62.202 62.100 -0.006 0.000 0.988 211 T CB 0.882 69.745 68.868 -0.007 0.000 1.040 211 T HN 0.796 nan 8.240 nan 0.000 0.528 212 D N -0.455 119.942 120.400 -0.004 0.000 4.259 212 D HA -0.095 4.545 4.640 -0.000 0.000 0.290 212 D C 0.715 177.014 176.300 -0.001 0.000 2.199 212 D CA 1.505 55.503 54.000 -0.003 0.000 1.194 212 D CB -1.104 39.692 40.800 -0.006 0.000 1.003 212 D HN 0.800 nan 8.370 nan 0.000 1.204 213 G N -0.635 108.166 108.800 0.001 0.000 3.332 213 G HA2 0.141 4.101 3.960 -0.000 0.000 0.242 213 G HA3 0.141 4.101 3.960 -0.000 0.000 0.242 213 G C 1.037 175.939 174.900 0.004 0.000 1.276 213 G CA 0.580 45.683 45.100 0.004 0.000 0.988 213 G HN 0.307 nan 8.290 nan 0.000 0.517 214 M N 0.251 119.851 119.600 0.000 0.000 2.419 214 M HA 0.232 4.712 4.480 -0.000 0.000 0.264 214 M C 2.091 178.392 176.300 0.001 0.000 1.082 214 M CA 0.519 55.818 55.300 -0.001 0.000 1.119 214 M CB -0.190 32.406 32.600 -0.006 0.000 1.398 214 M HN 0.358 nan 8.290 nan 0.000 0.453 215 I N -0.735 119.835 120.570 0.001 0.000 2.143 215 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 215 I C 1.663 177.782 176.117 0.003 0.000 1.068 215 I CA 1.587 62.888 61.300 0.001 0.000 1.326 215 I CB -0.071 37.929 38.000 0.002 0.000 1.028 215 I HN 0.092 nan 8.210 nan 0.000 0.412 216 V N 1.366 121.283 119.914 0.006 0.000 2.407 216 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 216 V C 2.466 178.565 176.094 0.009 0.000 1.055 216 V CA 2.122 64.427 62.300 0.008 0.000 1.049 216 V CB -0.774 31.056 31.823 0.011 0.000 0.662 216 V HN 0.440 nan 8.190 nan 0.000 0.455 217 K N -0.308 120.098 120.400 0.010 0.000 2.031 217 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 217 K C 2.124 178.728 176.600 0.007 0.000 1.049 217 K CA 1.219 57.512 56.287 0.011 0.000 0.939 217 K CB -0.455 32.052 32.500 0.012 0.000 0.717 217 K HN 0.318 nan 8.250 nan 0.000 0.438 218 V N 2.702 122.618 119.914 0.003 0.000 2.295 218 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 218 V C 1.962 178.057 176.094 0.001 0.000 1.049 218 V CA 1.694 63.994 62.300 0.001 0.000 1.024 218 V CB -0.621 31.201 31.823 -0.001 0.000 0.648 218 V HN 0.329 nan 8.190 nan 0.000 0.447 219 N N 0.468 119.169 118.700 0.002 0.000 2.091 219 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 219 N C 1.879 177.390 175.510 0.002 0.000 1.021 219 N CA 1.883 54.934 53.050 0.002 0.000 0.862 219 N CB -0.470 38.018 38.487 0.002 0.000 1.018 219 N HN 0.525 nan 8.380 nan 0.000 0.429 220 A N 0.913 123.735 122.820 0.004 0.000 1.877 220 A HA 0.009 4.328 4.320 -0.000 0.000 0.216 220 A C 2.414 179.999 177.584 0.002 0.000 1.186 220 A CA 2.100 54.139 52.037 0.004 0.000 0.620 220 A CB -0.937 18.067 19.000 0.007 0.000 0.822 220 A HN 0.336 nan 8.150 nan 0.000 0.443 221 A N -0.710 122.112 122.820 0.003 0.000 1.902 221 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 221 A C 2.024 179.608 177.584 -0.000 0.000 1.181 221 A CA 1.776 53.814 52.037 0.002 0.000 0.623 221 A CB -0.572 18.430 19.000 0.002 0.000 0.818 221 A HN 0.389 nan 8.150 nan 0.000 0.443 222 L N 0.285 121.508 121.223 -0.001 0.000 2.017 222 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 222 L C 1.966 178.835 176.870 -0.002 0.000 1.073 222 L CA 2.169 57.008 54.840 -0.001 0.000 0.745 222 L CB -1.095 40.963 42.059 -0.001 0.000 0.894 222 L HN 0.326 nan 8.230 nan 0.000 0.432 223 D N -0.623 119.775 120.400 -0.002 0.000 2.144 223 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 223 D C 2.216 178.513 176.300 -0.005 0.000 0.984 223 D CA 1.402 55.400 54.000 -0.003 0.000 0.834 223 D CB -0.136 40.662 40.800 -0.003 0.000 0.955 223 D HN 0.325 nan 8.370 nan 0.000 0.465 224 A N 0.886 123.703 122.820 -0.004 0.000 1.873 224 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 224 A C 2.307 179.888 177.584 -0.006 0.000 1.186 224 A CA 2.172 54.206 52.037 -0.006 0.000 0.616 224 A CB -0.855 18.142 19.000 -0.005 0.000 0.823 224 A HN 0.227 nan 8.150 nan 0.000 0.442 225 A N -0.338 122.480 122.820 -0.004 0.000 1.902 225 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 225 A C 2.253 179.835 177.584 -0.004 0.000 1.181 225 A CA 1.698 53.733 52.037 -0.003 0.000 0.623 225 A CB -0.456 18.542 19.000 -0.002 0.000 0.818 225 A HN 0.539 nan 8.150 nan 0.000 0.443 226 R N -1.040 119.458 120.500 -0.004 0.000 2.081 226 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 226 R C 2.320 178.617 176.300 -0.005 0.000 1.131 226 R CA 1.877 57.974 56.100 -0.004 0.000 0.960 226 R CB -0.615 29.683 30.300 -0.004 0.000 0.856 226 R HN 0.552 nan 8.270 nan 0.000 0.436 227 T N 1.171 115.722 114.554 -0.006 0.000 2.708 227 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 227 T C 1.774 176.470 174.700 -0.007 0.000 1.037 227 T CA 1.021 63.117 62.100 -0.007 0.000 1.146 227 T CB -0.056 68.807 68.868 -0.009 0.000 0.865 227 T HN 0.129 nan 8.240 nan 0.000 0.435 228 L N 0.161 121.380 121.223 -0.007 0.000 2.209 228 L HA 0.205 4.545 4.340 -0.000 0.000 0.207 228 L C 2.167 179.034 176.870 -0.005 0.000 1.094 228 L CA 0.671 55.507 54.840 -0.007 0.000 0.790 228 L CB -0.674 41.380 42.059 -0.007 0.000 0.932 228 L HN 0.528 nan 8.230 nan 0.000 0.447 229 G N 0.952 109.750 108.800 -0.004 0.000 2.168 229 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 229 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 229 G C 0.204 175.104 174.900 -0.001 0.000 0.997 229 G CA 0.376 45.475 45.100 -0.002 0.000 0.708 229 G HN 0.376 nan 8.290 nan 0.000 0.520 230 R N -0.328 120.171 120.500 -0.001 0.000 2.837 230 R HA 0.590 4.930 4.340 -0.000 0.000 0.271 230 R C -2.735 173.565 176.300 -0.000 0.000 0.993 230 R CA -2.157 53.943 56.100 0.000 0.000 0.931 230 R CB 1.642 31.942 30.300 -0.000 0.000 1.206 230 R HN 0.010 nan 8.270 nan 0.000 0.474 231 P HA 0.058 nan 4.420 nan 0.000 0.269 231 P C -0.974 176.326 177.300 0.000 0.000 1.209 231 P CA -0.182 62.919 63.100 0.001 0.000 0.776 231 P CB 0.612 32.314 31.700 0.004 0.000 0.876 232 V N 3.342 123.256 119.914 0.000 0.000 2.531 232 V HA 0.243 4.363 4.120 -0.000 0.000 0.301 232 V C -0.207 175.888 176.094 0.003 0.000 1.034 232 V CA -0.525 61.775 62.300 0.000 0.000 0.865 232 V CB 1.907 33.729 31.823 -0.001 0.000 0.995 232 V HN 0.489 nan 8.190 nan 0.000 0.424 233 D N 4.784 125.188 120.400 0.006 0.000 2.225 233 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 233 D C -0.428 175.879 176.300 0.012 0.000 1.096 233 D CA -0.120 53.885 54.000 0.009 0.000 0.863 233 D CB 2.525 43.333 40.800 0.014 0.000 1.156 233 D HN 0.327 nan 8.370 nan 0.000 0.450 234 I N 1.806 122.381 120.570 0.008 0.000 2.331 234 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 234 I C 0.178 176.297 176.117 0.004 0.000 0.998 234 I CA -0.328 60.978 61.300 0.010 0.000 1.267 234 I CB 1.470 39.472 38.000 0.004 0.000 1.386 234 I HN 0.328 nan 8.210 nan 0.000 0.476 235 A N 4.403 127.230 122.820 0.013 0.000 2.606 235 A HA 0.602 4.922 4.320 -0.000 0.000 0.293 235 A C -0.723 176.856 177.584 -0.009 0.000 1.082 235 A CA -0.526 51.508 52.037 -0.005 0.000 0.685 235 A CB 1.914 20.912 19.000 -0.003 0.000 1.284 235 A HN 0.557 nan 8.150 nan 0.000 0.408 236 S N 0.784 116.445 115.700 -0.066 0.000 2.565 236 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 236 S C 0.800 175.350 174.600 -0.084 0.000 1.309 236 S CA -0.059 58.037 58.200 -0.174 0.000 1.043 236 S CB 0.216 63.263 63.200 -0.254 0.000 0.939 236 S HN 1.099 nan 8.310 nan 0.000 0.504 237 W N 4.112 125.402 121.300 -0.017 0.000 3.047 237 W HA 0.205 4.865 4.660 -0.000 0.000 0.250 237 W C 0.203 176.699 176.519 -0.038 0.000 1.314 237 W CA -0.694 56.635 57.345 -0.028 0.000 1.540 237 W CB -0.560 28.882 29.460 -0.031 0.000 1.127 237 W HN 0.461 nan 8.180 nan 0.000 0.679 238 R N 0.514 120.827 120.500 -0.311 0.000 2.560 238 R HA 0.129 4.469 4.340 -0.000 0.000 0.270 238 R C -0.304 175.950 176.300 -0.077 0.000 1.074 238 R CA -0.714 55.235 56.100 -0.251 0.000 1.140 238 R CB 0.003 29.989 30.300 -0.523 0.000 1.073 238 R HN 0.160 nan 8.270 nan 0.000 0.527 239 H N -0.118 118.918 119.070 -0.056 0.000 2.680 239 H HA -0.188 4.368 4.556 -0.000 0.000 0.328 239 H C 0.690 175.993 175.328 -0.041 0.000 1.139 239 H CA 0.157 56.178 56.048 -0.045 0.000 1.124 239 H CB -0.710 29.011 29.762 -0.069 0.000 1.584 239 H HN 0.836 nan 8.280 nan 0.000 0.410 240 A N 1.061 123.930 122.820 0.082 0.000 2.172 240 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 240 A C 2.225 179.806 177.584 -0.005 0.000 1.154 240 A CA 1.167 53.223 52.037 0.032 0.000 0.701 240 A CB -0.011 19.018 19.000 0.049 0.000 0.789 240 A HN 0.637 nan 8.150 nan 0.000 0.465 241 E N 0.373 120.593 120.200 0.033 0.000 2.136 241 E HA -0.293 4.057 4.350 -0.000 0.000 0.208 241 E C 1.791 178.362 176.600 -0.049 0.000 1.035 241 E CA 2.034 58.438 56.400 0.008 0.000 0.838 241 E CB -0.341 29.377 29.700 0.030 0.000 0.748 241 E HN 0.850 nan 8.360 nan 0.000 0.459 242 Q N -0.118 119.640 119.800 -0.070 0.000 2.451 242 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 242 Q C 2.272 178.139 176.000 -0.221 0.000 0.947 242 Q CA -0.001 55.732 55.803 -0.117 0.000 0.937 242 Q CB 0.119 28.794 28.738 -0.104 0.000 1.025 242 Q HN 0.248 nan 8.270 nan 0.000 0.511 243 L N 0.599 121.636 121.223 -0.310 0.000 2.027 243 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 243 L C -0.731 175.507 176.870 -1.054 0.000 1.074 243 L CA 1.167 55.579 54.840 -0.713 0.000 0.745 243 L CB -1.148 40.515 42.059 -0.660 0.000 0.898 243 L HN 0.143 nan 8.230 nan 0.000 0.433 244 P HA -0.175 nan 4.420 nan 0.000 0.215 244 P C 1.451 178.704 177.300 -0.078 0.000 1.153 244 P CA 1.774 64.763 63.100 -0.185 0.000 0.853 244 P CB -0.012 31.713 31.700 0.042 0.000 0.788 245 A N -0.485 122.275 122.820 -0.100 0.000 1.877 245 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 245 A C 2.170 179.713 177.584 -0.067 0.000 1.186 245 A CA 1.657 53.671 52.037 -0.038 0.000 0.620 245 A CB -1.746 17.225 19.000 -0.047 0.000 0.822 245 A HN 0.163 nan 8.150 nan 0.000 0.443 246 L N -0.676 120.437 121.223 -0.184 0.000 2.013 246 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 246 L C 2.317 179.160 176.870 -0.045 0.000 1.073 246 L CA 2.147 56.893 54.840 -0.155 0.000 0.753 246 L CB -0.708 41.204 42.059 -0.245 0.000 0.890 246 L HN 0.478 nan 8.230 nan 0.000 0.432 247 F N -0.932 118.926 119.950 -0.153 0.000 2.234 247 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 247 F C 1.922 177.610 175.800 -0.188 0.000 1.087 247 F CA 0.717 58.497 58.000 -0.366 0.000 1.340 247 F CB -0.451 38.041 39.000 -0.846 0.000 1.031 247 F HN 0.284 nan 8.300 nan 0.000 0.500 248 N N -0.039 118.770 118.700 0.182 0.000 2.434 248 N HA 0.088 4.828 4.740 -0.000 0.000 0.196 248 N C 1.112 176.715 175.510 0.155 0.000 1.183 248 N CA 0.919 54.112 53.050 0.239 0.000 0.849 248 N CB 0.096 38.753 38.487 0.282 0.000 0.992 248 N HN 0.304 nan 8.380 nan 0.000 0.460 249 G N -0.883 107.974 108.800 0.095 0.000 2.195 249 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 249 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 249 G C -0.127 174.797 174.900 0.040 0.000 0.990 249 G CA -0.018 45.122 45.100 0.067 0.000 0.639 249 G HN 0.166 nan 8.290 nan 0.000 0.514 250 M N 1.888 121.506 119.600 0.030 0.000 2.219 250 M HA 0.323 4.803 4.480 -0.000 0.000 0.353 250 M C -2.186 174.110 176.300 -0.007 0.000 1.304 250 M CA -2.983 52.322 55.300 0.008 0.000 1.115 250 M CB 0.118 32.718 32.600 -0.001 0.000 1.664 250 M HN 0.038 nan 8.290 nan 0.000 0.459 251 P HA 0.163 nan 4.420 nan 0.000 0.247 251 P C 0.100 177.385 177.300 -0.025 0.000 1.756 251 P CA -0.064 63.029 63.100 -0.012 0.000 1.117 251 P CB 0.153 31.849 31.700 -0.008 0.000 1.869 252 M N 0.481 120.060 119.600 -0.036 0.000 2.556 252 M HA 0.184 4.664 4.480 -0.000 0.000 0.245 252 M C 1.245 177.517 176.300 -0.047 0.000 1.128 252 M CA 0.328 55.598 55.300 -0.051 0.000 1.069 252 M CB -0.590 31.965 32.600 -0.074 0.000 1.469 252 M HN 0.213 nan 8.290 nan 0.000 0.494 253 G N -0.281 108.498 108.800 -0.035 0.000 3.267 253 G HA2 0.331 4.291 3.960 -0.000 0.000 0.200 253 G HA3 0.331 4.291 3.960 -0.000 0.000 0.200 253 G C -0.804 174.082 174.900 -0.024 0.000 1.603 253 G CA -0.034 45.047 45.100 -0.031 0.000 0.753 253 G HN 0.206 nan 8.290 nan 0.000 0.755 254 T N 0.741 115.285 114.554 -0.017 0.000 2.906 254 T HA 0.491 4.841 4.350 -0.000 0.000 0.302 254 T C -0.591 174.105 174.700 -0.007 0.000 1.002 254 T CA -0.417 61.675 62.100 -0.013 0.000 0.988 254 T CB 1.681 70.542 68.868 -0.013 0.000 0.972 254 T HN 0.378 nan 8.240 nan 0.000 0.447 255 R N 3.969 124.466 120.500 -0.006 0.000 2.221 255 R HA 0.375 4.715 4.340 -0.000 0.000 0.327 255 R C -0.337 175.962 176.300 -0.003 0.000 1.033 255 R CA -0.673 55.426 56.100 -0.003 0.000 0.887 255 R CB 0.281 30.579 30.300 -0.002 0.000 1.057 255 R HN 0.423 nan 8.270 nan 0.000 0.455 256 I N 7.094 127.663 120.570 -0.002 0.000 2.322 256 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 256 I C 0.498 176.614 176.117 -0.001 0.000 1.060 256 I CA -0.277 61.022 61.300 -0.002 0.000 1.309 256 I CB 0.373 38.372 38.000 -0.001 0.000 1.415 256 I HN 0.587 nan 8.210 nan 0.000 0.492 257 L N 4.879 126.102 121.223 -0.001 0.000 2.453 257 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 257 L C 1.213 178.083 176.870 -0.001 0.000 1.179 257 L CA -0.423 54.417 54.840 -0.000 0.000 0.813 257 L CB 0.518 42.577 42.059 -0.000 0.000 1.110 257 L HN 0.677 nan 8.230 nan 0.000 0.466 258 A N 0.000 122.820 122.820 -0.000 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 258 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486