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 1s3b_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKCDVVVVGG GISGMAAAKL LHDSGLNVVV LEARDRVGGR TYTLRNQKVK DATA SEQUENCE YVDLGGSYVG PTQNRILRLA KELGLETYKV NEVERLIHHV KGKSYPFRGP DATA SEQUENCE FPPVWNPITY LDHNNFWRTM DDMGREIPSD APWKAPLAEE WDNMTMKELL DATA SEQUENCE DKLCWTESAK QLATLFVNLC VTAETHEVSA LWFLWYVKQC GGTTRIISTT DATA SEQUENCE NGGQERKFVG GSGQVSERIM DLLGDRVKLE RPVIYIDQTR ENVLVETLNH DATA SEQUENCE EMYEAKYVIS AIPPTLGMKI HFNPPLPMMR NQMITRVPLG SVIKCIVYYK DATA SEQUENCE EPFWRKKDYC GTMIIDGEEA PVAYTLDDTK PEGNYAAIMG FILAHKARKL DATA SEQUENCE ARLTKEERLK KLCELYAKVL GSLEALEPVH YEEKNWCEEQ YSGGCYTTYF DATA SEQUENCE PPGILTQYGR VLRQPVDRIY FAGTETATHW SGYMEGAVEA GERAAREILH DATA SEQUENCE AMGKIPEDEI WQSEPESVDV PAQPITTTFL ERHLPSVPGL LRLIGLTTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.003 0.000 1.280 3 N CA 0.000 52.951 53.050 -0.164 0.000 0.885 3 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 4 K N 1.137 121.553 120.400 0.028 0.000 2.185 4 K HA 0.607 4.927 4.320 0.000 0.000 0.269 4 K C -0.251 176.390 176.600 0.068 0.000 0.987 4 K CA -0.494 55.820 56.287 0.045 0.000 0.865 4 K CB 2.036 34.547 32.500 0.018 0.000 1.090 4 K HN 0.609 nan 8.250 nan 0.000 0.450 5 C N -1.076 118.268 119.300 0.073 0.000 3.316 5 C HA 0.423 4.883 4.460 0.000 0.000 0.360 5 C C 0.789 175.814 174.990 0.058 0.000 1.560 5 C CA -0.769 58.291 59.018 0.070 0.000 1.229 5 C CB 0.957 28.750 27.740 0.088 0.000 1.823 5 C HN 0.782 nan 8.230 nan 0.000 0.440 6 D N 0.203 120.640 120.400 0.062 0.000 2.149 6 D HA 0.139 4.779 4.640 0.000 0.000 0.206 6 D C 0.275 176.638 176.300 0.105 0.000 0.967 6 D CA 1.675 55.721 54.000 0.076 0.000 0.848 6 D CB 0.289 41.133 40.800 0.073 0.000 0.998 6 D HN 0.473 nan 8.370 nan 0.000 0.474 7 V N 1.452 121.419 119.914 0.087 0.000 2.623 7 V HA 0.256 4.376 4.120 0.000 0.000 0.304 7 V C -0.157 175.967 176.094 0.051 0.000 1.054 7 V CA -0.835 61.519 62.300 0.090 0.000 0.882 7 V CB 2.791 34.656 31.823 0.071 0.000 1.002 7 V HN -0.243 nan 8.190 nan 0.000 0.424 8 V N 5.264 125.203 119.914 0.042 0.000 2.407 8 V HA 0.398 4.518 4.120 0.000 0.000 0.278 8 V C -0.058 176.031 176.094 -0.009 0.000 1.037 8 V CA -0.383 61.913 62.300 -0.006 0.000 0.900 8 V CB 1.840 33.655 31.823 -0.014 0.000 0.983 8 V HN 0.637 nan 8.190 nan 0.000 0.459 9 V N 6.306 126.200 119.914 -0.033 0.000 2.370 9 V HA 0.329 4.449 4.120 0.000 0.000 0.279 9 V C -0.006 176.064 176.094 -0.039 0.000 1.029 9 V CA -0.560 61.727 62.300 -0.022 0.000 0.870 9 V CB 1.779 33.591 31.823 -0.018 0.000 0.984 9 V HN 0.599 nan 8.190 nan 0.000 0.451 10 V N 4.666 124.572 119.914 -0.014 0.000 2.368 10 V HA 0.809 4.929 4.120 0.000 0.000 0.266 10 V C 0.670 176.771 176.094 0.012 0.000 1.045 10 V CA 0.419 62.711 62.300 -0.012 0.000 0.899 10 V CB 0.453 32.285 31.823 0.016 0.000 1.006 10 V HN 1.260 nan 8.190 nan 0.000 0.470 11 G N 3.635 112.429 108.800 -0.010 0.000 3.233 11 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 11 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 11 G C 0.072 174.976 174.900 0.006 0.000 1.153 11 G CA -0.493 44.613 45.100 0.010 0.000 0.853 11 G HN 1.199 nan 8.290 nan 0.000 0.582 12 G N 0.743 109.545 108.800 0.003 0.000 4.098 12 G HA2 0.679 4.639 3.960 0.000 0.000 0.300 12 G HA3 0.679 4.639 3.960 0.000 0.000 0.300 12 G C 0.890 175.807 174.900 0.028 0.000 1.187 12 G CA 0.942 46.045 45.100 0.004 0.000 0.964 12 G HN 1.298 nan 8.290 nan 0.000 0.559 13 G N -0.078 108.750 108.800 0.047 0.000 2.553 13 G HA2 0.340 4.300 3.960 0.000 0.000 0.278 13 G HA3 0.340 4.300 3.960 0.000 0.000 0.278 13 G C 1.184 176.112 174.900 0.047 0.000 1.349 13 G CA -0.733 44.404 45.100 0.062 0.000 1.037 13 G HN 0.132 nan 8.290 nan 0.000 0.508 14 I N -0.583 120.017 120.570 0.051 0.000 2.208 14 I HA -0.219 3.951 4.170 0.000 0.000 0.245 14 I C 3.027 179.169 176.117 0.042 0.000 1.097 14 I CA 1.625 62.947 61.300 0.037 0.000 1.363 14 I CB -0.094 37.932 38.000 0.042 0.000 1.051 14 I HN 0.469 nan 8.210 nan 0.000 0.413 15 S N 0.471 116.208 115.700 0.062 0.000 2.356 15 S HA -0.128 4.342 4.470 0.000 0.000 0.223 15 S C 2.109 176.737 174.600 0.047 0.000 1.032 15 S CA 1.615 59.855 58.200 0.066 0.000 1.005 15 S CB -0.591 62.667 63.200 0.097 0.000 0.867 15 S HN 0.576 nan 8.310 nan 0.000 0.449 16 G N 1.408 110.235 108.800 0.044 0.000 2.418 16 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 16 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 16 G C 1.440 176.345 174.900 0.008 0.000 1.158 16 G CA 0.927 46.043 45.100 0.026 0.000 0.771 16 G HN 0.396 nan 8.290 nan 0.000 0.545 17 M N 1.195 120.799 119.600 0.005 0.000 2.132 17 M HA 0.115 4.595 4.480 0.000 0.000 0.263 17 M C 2.999 179.293 176.300 -0.010 0.000 1.065 17 M CA 1.154 56.448 55.300 -0.010 0.000 1.122 17 M CB -1.324 31.267 32.600 -0.015 0.000 1.365 17 M HN 0.306 nan 8.290 nan 0.000 0.411 18 A N 0.312 123.132 122.820 0.000 0.000 1.902 18 A HA 0.009 4.329 4.320 0.000 0.000 0.217 18 A C 2.458 180.041 177.584 -0.002 0.000 1.181 18 A CA 2.119 54.156 52.037 0.000 0.000 0.623 18 A CB -0.899 18.107 19.000 0.010 0.000 0.818 18 A HN 0.465 nan 8.150 nan 0.000 0.443 19 A N -0.097 122.723 122.820 -0.001 0.000 1.877 19 A HA 0.159 4.479 4.320 0.000 0.000 0.216 19 A C 2.527 180.107 177.584 -0.007 0.000 1.186 19 A CA 2.155 54.186 52.037 -0.011 0.000 0.620 19 A CB -1.082 17.913 19.000 -0.008 0.000 0.822 19 A HN 1.069 nan 8.150 nan 0.000 0.443 20 A N -0.334 122.484 122.820 -0.003 0.000 1.902 20 A HA -0.172 4.148 4.320 0.000 0.000 0.217 20 A C 2.144 179.745 177.584 0.028 0.000 1.181 20 A CA 2.024 54.064 52.037 0.004 0.000 0.623 20 A CB -0.467 18.523 19.000 -0.016 0.000 0.818 20 A HN 0.563 nan 8.150 nan 0.000 0.443 21 K N -0.488 119.919 120.400 0.012 0.000 2.026 21 K HA -0.111 4.209 4.320 0.000 0.000 0.208 21 K C 2.001 178.639 176.600 0.065 0.000 1.048 21 K CA 1.557 57.866 56.287 0.035 0.000 0.929 21 K CB -0.316 32.187 32.500 0.006 0.000 0.713 21 K HN 0.451 nan 8.250 nan 0.000 0.439 22 L N 1.147 122.386 121.223 0.026 0.000 2.017 22 L HA -0.186 4.154 4.340 0.000 0.000 0.208 22 L C 2.174 179.049 176.870 0.009 0.000 1.073 22 L CA 1.202 56.048 54.840 0.009 0.000 0.745 22 L CB -0.134 41.915 42.059 -0.016 0.000 0.894 22 L HN 0.245 nan 8.230 nan 0.000 0.432 23 L N -1.190 120.041 121.223 0.013 0.000 2.056 23 L HA -0.254 4.086 4.340 0.000 0.000 0.207 23 L C 2.582 179.473 176.870 0.035 0.000 1.078 23 L CA 1.425 56.269 54.840 0.006 0.000 0.749 23 L CB -0.797 41.262 42.059 0.001 0.000 0.901 23 L HN 0.407 nan 8.230 nan 0.000 0.433 24 H N 0.288 119.346 119.070 -0.020 0.000 2.353 24 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 24 H C 1.779 177.098 175.328 -0.014 0.000 1.090 24 H CA 1.999 58.038 56.048 -0.014 0.000 1.327 24 H CB 0.056 29.810 29.762 -0.013 0.000 1.383 24 H HN 0.210 nan 8.280 nan 0.000 0.508 25 D N -0.612 119.792 120.400 0.006 0.000 2.219 25 D HA -0.081 4.559 4.640 0.000 0.000 0.205 25 D C 1.826 178.080 176.300 -0.075 0.000 0.970 25 D CA 1.104 55.077 54.000 -0.046 0.000 0.851 25 D CB -0.163 40.648 40.800 0.018 0.000 0.943 25 D HN 0.326 nan 8.370 nan 0.000 0.488 26 S N -1.120 114.544 115.700 -0.060 0.000 2.562 26 S HA 0.245 4.715 4.470 0.000 0.000 0.221 26 S C 1.588 176.146 174.600 -0.070 0.000 0.975 26 S CA 0.607 58.773 58.200 -0.056 0.000 0.918 26 S CB 0.675 63.849 63.200 -0.044 0.000 0.772 26 S HN 0.448 nan 8.310 nan 0.000 0.531 27 G N 0.889 109.623 108.800 -0.110 0.000 2.163 27 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 27 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 27 G C -0.048 174.808 174.900 -0.075 0.000 0.991 27 G CA -0.401 44.633 45.100 -0.110 0.000 0.653 27 G HN 0.408 nan 8.290 nan 0.000 0.518 28 L N 0.730 121.922 121.223 -0.052 0.000 2.399 28 L HA 0.423 4.763 4.340 0.000 0.000 0.266 28 L C 0.115 176.995 176.870 0.017 0.000 1.114 28 L CA -1.044 53.791 54.840 -0.009 0.000 0.804 28 L CB 0.674 42.735 42.059 0.004 0.000 1.146 28 L HN 0.002 nan 8.230 nan 0.000 0.451 29 N N 2.110 120.832 118.700 0.036 0.000 2.406 29 N HA 0.271 5.011 4.740 0.000 0.000 0.251 29 N C -0.653 174.899 175.510 0.070 0.000 1.069 29 N CA -0.082 53.005 53.050 0.062 0.000 0.947 29 N CB 1.520 40.039 38.487 0.053 0.000 1.111 29 N HN 0.361 nan 8.380 nan 0.000 0.497 30 V N 0.186 120.152 119.914 0.086 0.000 2.715 30 V HA 0.747 4.867 4.120 0.000 0.000 0.310 30 V C -0.136 175.979 176.094 0.035 0.000 1.054 30 V CA -0.736 61.599 62.300 0.058 0.000 0.928 30 V CB 1.993 33.849 31.823 0.055 0.000 1.007 30 V HN 0.156 nan 8.190 nan 0.000 0.437 31 V N 3.542 123.457 119.914 0.002 0.000 2.656 31 V HA 0.569 4.689 4.120 0.000 0.000 0.307 31 V C -0.392 175.645 176.094 -0.095 0.000 1.051 31 V CA -0.545 61.726 62.300 -0.049 0.000 0.893 31 V CB 2.117 33.898 31.823 -0.070 0.000 0.999 31 V HN 0.843 nan 8.190 nan 0.000 0.426 32 V N 5.920 125.769 119.914 -0.107 0.000 2.370 32 V HA 0.469 4.589 4.120 0.000 0.000 0.283 32 V C -0.284 175.715 176.094 -0.158 0.000 1.023 32 V CA -0.449 61.787 62.300 -0.108 0.000 0.857 32 V CB 1.531 33.312 31.823 -0.070 0.000 0.985 32 V HN 0.617 nan 8.190 nan 0.000 0.443 33 L N 4.559 125.675 121.223 -0.178 0.000 2.262 33 L HA 0.610 4.950 4.340 0.000 0.000 0.288 33 L C -0.197 176.596 176.870 -0.129 0.000 1.035 33 L CA -0.367 54.352 54.840 -0.202 0.000 0.820 33 L CB 1.406 43.307 42.059 -0.265 0.000 1.204 33 L HN 0.610 nan 8.230 nan 0.000 0.424 34 E N 2.336 122.466 120.200 -0.117 0.000 2.176 34 E HA 0.490 4.840 4.350 0.000 0.000 0.267 34 E C 0.363 176.867 176.600 -0.160 0.000 0.893 34 E CA -0.324 56.011 56.400 -0.109 0.000 0.761 34 E CB 2.066 31.723 29.700 -0.071 0.000 1.133 34 E HN 0.549 nan 8.360 nan 0.000 0.409 35 A N 5.403 128.064 122.820 -0.265 0.000 1.933 35 A HA -0.049 4.271 4.320 0.000 0.000 0.218 35 A C 1.069 178.439 177.584 -0.357 0.000 1.175 35 A CA 1.051 52.796 52.037 -0.487 0.000 0.628 35 A CB -0.188 18.108 19.000 -1.173 0.000 0.814 35 A HN 0.601 nan 8.150 nan 0.000 0.444 36 R N -0.160 120.208 120.500 -0.219 0.000 2.541 36 R HA 0.255 4.595 4.340 0.000 0.000 0.263 36 R C 0.154 176.423 176.300 -0.052 0.000 1.112 36 R CA 0.110 56.155 56.100 -0.091 0.000 1.170 36 R CB 0.202 30.488 30.300 -0.024 0.000 1.167 36 R HN 0.443 nan 8.270 nan 0.000 0.582 37 D N 0.479 120.866 120.400 -0.022 0.000 2.332 37 D HA -0.046 4.594 4.640 0.000 0.000 0.244 37 D C -0.127 176.178 176.300 0.008 0.000 1.136 37 D CA 0.155 54.151 54.000 -0.007 0.000 0.884 37 D CB -0.080 40.720 40.800 0.000 0.000 0.906 37 D HN 0.431 nan 8.370 nan 0.000 0.520 38 R N -1.271 119.236 120.500 0.012 0.000 2.710 38 R HA 0.564 4.904 4.340 0.000 0.000 0.270 38 R C -0.735 175.589 176.300 0.040 0.000 1.021 38 R CA -1.109 55.016 56.100 0.041 0.000 0.889 38 R CB 1.184 31.533 30.300 0.081 0.000 1.243 38 R HN -0.097 nan 8.270 nan 0.000 0.464 39 V N -1.301 118.643 119.914 0.050 0.000 3.262 39 V HA 0.865 4.985 4.120 0.000 0.000 0.313 39 V C 0.939 177.090 176.094 0.095 0.000 1.070 39 V CA 0.449 62.779 62.300 0.050 0.000 1.049 39 V CB 0.812 32.649 31.823 0.023 0.000 1.157 39 V HN 1.202 nan 8.190 nan 0.000 0.454 40 G N -0.837 108.018 108.800 0.091 0.000 2.391 40 G HA2 0.149 4.109 3.960 0.000 0.000 0.204 40 G HA3 0.149 4.109 3.960 0.000 0.000 0.204 40 G C 1.595 176.585 174.900 0.150 0.000 1.012 40 G CA 0.747 45.921 45.100 0.123 0.000 0.651 40 G HN 2.589 nan 8.290 nan 0.000 0.494 41 G N 0.613 109.514 108.800 0.168 0.000 2.646 41 G HA2 -0.420 3.539 3.960 0.000 0.000 0.324 41 G HA3 -0.420 3.539 3.960 0.000 0.000 0.324 41 G C 0.990 176.053 174.900 0.272 0.000 1.195 41 G CA 1.545 46.762 45.100 0.196 0.000 0.976 41 G HN 1.157 nan 8.290 nan 0.000 0.546 42 R N 1.813 122.380 120.500 0.111 0.000 2.323 42 R HA 0.209 4.549 4.340 0.000 0.000 0.198 42 R C 1.088 177.281 176.300 -0.178 0.000 0.988 42 R CA 1.048 57.034 56.100 -0.191 0.000 1.041 42 R CB -0.149 30.015 30.300 -0.227 0.000 0.926 42 R HN 0.706 nan 8.270 nan 0.000 0.476 43 T N -2.324 112.279 114.554 0.083 0.000 2.829 43 T HA 0.347 4.697 4.350 0.000 0.000 0.282 43 T C -0.920 174.007 174.700 0.378 0.000 0.990 43 T CA -0.605 61.596 62.100 0.170 0.000 1.028 43 T CB 1.528 70.462 68.868 0.110 0.000 0.951 43 T HN 0.102 nan 8.240 nan 0.000 0.460 44 Y N 1.255 121.709 120.300 0.257 0.000 2.313 44 Y HA 0.425 4.975 4.550 0.000 0.000 0.320 44 Y C -1.153 174.865 175.900 0.197 0.000 1.171 44 Y CA -0.811 57.439 58.100 0.250 0.000 1.093 44 Y CB 1.595 40.265 38.460 0.349 0.000 1.224 44 Y HN 0.869 nan 8.280 nan 0.000 0.421 45 T N 7.841 122.220 114.554 -0.291 0.000 2.770 45 T HA 0.384 4.734 4.350 0.000 0.000 0.297 45 T C -0.787 173.571 174.700 -0.569 0.000 0.997 45 T CA -0.384 61.541 62.100 -0.290 0.000 0.949 45 T CB 0.469 69.281 68.868 -0.093 0.000 0.941 45 T HN 0.581 nan 8.240 nan 0.000 0.457 46 L N 4.582 125.491 121.223 -0.524 0.000 2.349 46 L HA 0.599 4.939 4.340 0.000 0.000 0.275 46 L C -0.217 176.580 176.870 -0.122 0.000 1.115 46 L CA -0.022 54.603 54.840 -0.359 0.000 0.820 46 L CB 0.418 42.368 42.059 -0.183 0.000 1.135 46 L HN 0.447 nan 8.230 nan 0.000 0.445 47 R N 3.576 124.030 120.500 -0.077 0.000 2.437 47 R HA 0.619 4.959 4.340 0.000 0.000 0.310 47 R C -1.053 175.226 176.300 -0.034 0.000 0.955 47 R CA -0.565 55.516 56.100 -0.033 0.000 0.851 47 R CB 1.299 31.589 30.300 -0.016 0.000 1.161 47 R HN 0.897 nan 8.270 nan 0.000 0.446 48 N N -1.109 117.555 118.700 -0.060 0.000 3.106 48 N HA 0.079 4.819 4.740 0.000 0.000 0.253 48 N C -0.068 175.384 175.510 -0.096 0.000 1.506 48 N CA -0.873 52.139 53.050 -0.064 0.000 0.876 48 N CB 0.711 39.164 38.487 -0.057 0.000 1.452 48 N HN 0.209 nan 8.380 nan 0.000 0.542 49 Q N -0.439 119.312 119.800 -0.083 0.000 2.170 49 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 49 Q C 0.605 176.559 176.000 -0.076 0.000 0.976 49 Q CA 1.264 57.032 55.803 -0.059 0.000 0.858 49 Q CB -0.002 28.709 28.738 -0.046 0.000 0.907 49 Q HN 0.510 nan 8.270 nan 0.000 0.433 50 K N -0.018 120.243 120.400 -0.232 0.000 2.155 50 K HA -0.055 4.265 4.320 0.000 0.000 0.203 50 K C 1.984 178.385 176.600 -0.331 0.000 1.052 50 K CA 1.164 57.217 56.287 -0.391 0.000 0.948 50 K CB 0.138 32.050 32.500 -0.980 0.000 0.728 50 K HN 0.253 nan 8.250 nan 0.000 0.448 51 V N -2.868 116.821 119.914 -0.375 0.000 3.645 51 V HA 0.223 4.343 4.120 0.000 0.000 0.275 51 V C 1.405 177.123 176.094 -0.627 0.000 1.356 51 V CA 0.556 62.595 62.300 -0.435 0.000 1.051 51 V CB 0.187 31.791 31.823 -0.366 0.000 0.828 51 V HN 0.247 nan 8.190 nan 0.000 0.441 52 K N 0.549 120.645 120.400 -0.506 0.000 11.134 52 K HA -0.305 4.015 4.320 0.000 0.000 0.527 52 K C 0.146 176.643 176.600 -0.171 0.000 0.391 52 K CA 2.514 58.540 56.287 -0.435 0.000 1.928 52 K CB -1.449 30.559 32.500 -0.819 0.000 0.781 52 K HN 0.939 nan 8.250 nan 0.000 1.243 53 Y N -1.845 118.306 120.300 -0.249 0.000 2.562 53 Y HA 0.742 5.292 4.550 0.000 0.000 0.345 53 Y C -1.206 174.653 175.900 -0.068 0.000 1.045 53 Y CA -0.766 57.252 58.100 -0.137 0.000 1.028 53 Y CB 2.112 40.509 38.460 -0.104 0.000 1.297 53 Y HN 0.016 nan 8.280 nan 0.000 0.463 54 V N 2.353 122.322 119.914 0.092 0.000 2.817 54 V HA 0.348 4.468 4.120 0.000 0.000 0.303 54 V C -1.617 174.538 176.094 0.102 0.000 1.151 54 V CA -0.636 61.720 62.300 0.094 0.000 0.929 54 V CB 1.926 33.828 31.823 0.132 0.000 1.030 54 V HN 0.933 nan 8.190 nan 0.000 0.427 55 D N 5.600 126.073 120.400 0.122 0.000 2.343 55 D HA 0.298 4.938 4.640 0.000 0.000 0.255 55 D C 0.815 177.203 176.300 0.147 0.000 1.187 55 D CA 0.214 54.276 54.000 0.104 0.000 0.875 55 D CB 1.911 42.746 40.800 0.059 0.000 1.136 55 D HN 0.523 nan 8.370 nan 0.000 0.469 56 L N 1.496 122.865 121.223 0.243 0.000 2.554 56 L HA 0.221 4.561 4.340 0.000 0.000 0.225 56 L C 1.486 178.753 176.870 0.662 0.000 1.104 56 L CA 0.037 55.121 54.840 0.407 0.000 0.866 56 L CB 0.402 42.728 42.059 0.444 0.000 1.047 56 L HN 0.337 nan 8.230 nan 0.000 0.468 57 G N -0.770 108.330 108.800 0.501 0.000 3.247 57 G HA2 0.423 4.383 3.960 0.000 0.000 0.163 57 G HA3 0.423 4.383 3.960 0.000 0.000 0.163 57 G C -0.155 174.770 174.900 0.042 0.000 1.206 57 G CA -0.055 45.159 45.100 0.189 0.000 0.918 57 G HN 0.075 nan 8.290 nan 0.000 0.625 58 G N -0.724 108.033 108.800 -0.073 0.000 2.321 58 G HA2 0.365 4.325 3.960 0.000 0.000 0.237 58 G HA3 0.365 4.325 3.960 0.000 0.000 0.237 58 G C 0.529 175.408 174.900 -0.036 0.000 1.282 58 G CA 0.958 46.020 45.100 -0.063 0.000 0.886 58 G HN 0.876 nan 8.290 nan 0.000 0.528 59 S N 1.248 116.873 115.700 -0.125 0.000 3.330 59 S HA 0.176 4.646 4.470 0.000 0.000 0.259 59 S C 0.072 174.434 174.600 -0.397 0.000 1.095 59 S CA -0.334 57.695 58.200 -0.285 0.000 0.841 59 S CB -0.038 62.845 63.200 -0.529 0.000 0.890 59 S HN 0.489 nan 8.310 nan 0.000 0.446 60 Y N 3.000 123.265 120.300 -0.059 0.000 2.319 60 Y HA 0.518 5.068 4.550 -0.000 0.000 0.328 60 Y C 0.303 176.082 175.900 -0.202 0.000 1.133 60 Y CA -0.356 57.663 58.100 -0.135 0.000 1.265 60 Y CB 1.119 39.542 38.460 -0.062 0.000 1.218 60 Y HN 0.132 nan 8.280 nan 0.000 0.508 61 V N -0.069 119.728 119.914 -0.195 0.000 3.102 61 V HA 1.101 5.221 4.120 0.000 0.000 0.312 61 V C -0.252 175.653 176.094 -0.316 0.000 1.135 61 V CA -0.581 61.525 62.300 -0.323 0.000 1.022 61 V CB 1.689 33.235 31.823 -0.462 0.000 1.056 61 V HN 0.922 nan 8.190 nan 0.000 0.436 62 G N 0.279 108.843 108.800 -0.393 0.000 2.600 62 G HA2 0.724 4.684 3.960 0.000 0.000 0.293 62 G HA3 0.724 4.684 3.960 0.000 0.000 0.293 62 G C -3.425 171.310 174.900 -0.276 0.000 1.408 62 G CA -1.225 43.696 45.100 -0.298 0.000 0.782 62 G HN 0.712 nan 8.290 nan 0.000 0.482 63 P HA 0.106 nan 4.420 nan 0.000 0.265 63 P C 0.800 178.082 177.300 -0.030 0.000 1.187 63 P CA 1.956 65.010 63.100 -0.076 0.000 0.766 63 P CB 0.877 32.561 31.700 -0.027 0.000 0.820 64 T N -1.462 113.107 114.554 0.025 0.000 7.013 64 T HA -0.255 4.095 4.350 0.000 0.000 0.288 64 T C 0.273 175.022 174.700 0.081 0.000 2.146 64 T CA 1.044 63.242 62.100 0.163 0.000 3.498 64 T CB -2.684 66.403 68.868 0.366 0.000 1.517 64 T HN 0.587 nan 8.240 nan 0.000 1.113 65 Q N 1.360 121.013 119.800 -0.245 0.000 3.207 65 Q HA 0.370 4.710 4.340 0.000 0.000 0.335 65 Q C 0.918 176.826 176.000 -0.153 0.000 1.374 65 Q CA -0.455 55.101 55.803 -0.411 0.000 1.023 65 Q CB 0.179 28.473 28.738 -0.740 0.000 1.576 65 Q HN 0.501 nan 8.270 nan 0.000 0.515 66 N N 0.793 119.481 118.700 -0.020 0.000 2.396 66 N HA -0.066 4.674 4.740 0.000 0.000 0.180 66 N C 1.226 176.752 175.510 0.026 0.000 1.028 66 N CA 0.777 53.836 53.050 0.015 0.000 0.893 66 N CB 0.267 38.785 38.487 0.052 0.000 0.967 66 N HN 0.379 nan 8.380 nan 0.000 0.440 67 R N 0.512 121.034 120.500 0.036 0.000 2.062 67 R HA 0.014 4.354 4.340 0.000 0.000 0.229 67 R C 2.056 178.377 176.300 0.035 0.000 1.128 67 R CA 0.723 56.849 56.100 0.044 0.000 0.960 67 R CB -0.351 29.988 30.300 0.066 0.000 0.855 67 R HN 0.088 nan 8.270 nan 0.000 0.432 68 I N 1.196 121.783 120.570 0.028 0.000 2.315 68 I HA -0.197 3.973 4.170 0.000 0.000 0.248 68 I C 1.815 178.005 176.117 0.123 0.000 1.117 68 I CA 1.381 62.722 61.300 0.068 0.000 1.404 68 I CB -0.039 38.012 38.000 0.085 0.000 1.071 68 I HN 0.100 nan 8.210 nan 0.000 0.419 69 L N 0.164 121.441 121.223 0.090 0.000 2.046 69 L HA -0.171 4.169 4.340 0.000 0.000 0.208 69 L C 2.747 179.666 176.870 0.082 0.000 1.077 69 L CA 1.300 56.209 54.840 0.115 0.000 0.747 69 L CB -0.808 41.271 42.059 0.033 0.000 0.896 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 R N 0.660 121.188 120.500 0.046 0.000 2.066 70 R HA -0.173 4.167 4.340 0.000 0.000 0.232 70 R C 2.300 178.609 176.300 0.016 0.000 1.131 70 R CA 1.574 57.692 56.100 0.030 0.000 0.955 70 R CB -0.583 29.733 30.300 0.027 0.000 0.851 70 R HN 0.246 nan 8.270 nan 0.000 0.432 71 L N 1.210 122.439 121.223 0.009 0.000 2.017 71 L HA -0.062 4.278 4.340 0.000 0.000 0.208 71 L C 2.417 179.252 176.870 -0.057 0.000 1.073 71 L CA 2.338 57.166 54.840 -0.019 0.000 0.745 71 L CB -0.867 41.180 42.059 -0.019 0.000 0.894 71 L HN 0.237 nan 8.230 nan 0.000 0.432 72 A N -0.673 122.099 122.820 -0.080 0.000 1.902 72 A HA -0.263 4.057 4.320 0.000 0.000 0.217 72 A C 2.461 179.991 177.584 -0.089 0.000 1.181 72 A CA 1.961 53.881 52.037 -0.196 0.000 0.623 72 A CB -0.642 18.128 19.000 -0.382 0.000 0.818 72 A HN 0.520 nan 8.150 nan 0.000 0.443 73 K N -0.304 120.094 120.400 -0.003 0.000 2.026 73 K HA -0.207 4.113 4.320 0.000 0.000 0.208 73 K C 2.070 178.664 176.600 -0.010 0.000 1.048 73 K CA 1.694 57.988 56.287 0.011 0.000 0.929 73 K CB -0.190 32.329 32.500 0.031 0.000 0.713 73 K HN 0.612 nan 8.250 nan 0.000 0.439 74 E N 0.426 120.617 120.200 -0.015 0.000 2.153 74 E HA -0.172 4.178 4.350 0.000 0.000 0.194 74 E C 1.648 178.230 176.600 -0.030 0.000 0.988 74 E CA 0.904 57.294 56.400 -0.017 0.000 0.811 74 E CB 0.027 29.719 29.700 -0.012 0.000 0.746 74 E HN 0.357 nan 8.360 nan 0.000 0.466 75 L N -0.735 120.456 121.223 -0.054 0.000 2.599 75 L HA 0.140 4.480 4.340 0.000 0.000 0.230 75 L C 1.365 178.195 176.870 -0.066 0.000 1.141 75 L CA 0.469 55.268 54.840 -0.069 0.000 0.877 75 L CB 0.184 42.179 42.059 -0.105 0.000 1.009 75 L HN 0.350 nan 8.230 nan 0.000 0.447 76 G N 0.258 109.028 108.800 -0.050 0.000 2.132 76 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 76 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 76 G C 0.050 174.926 174.900 -0.039 0.000 0.989 76 G CA -0.317 44.762 45.100 -0.036 0.000 0.676 76 G HN 0.197 nan 8.290 nan 0.000 0.522 77 L N -0.202 120.987 121.223 -0.057 0.000 2.399 77 L HA 0.753 5.093 4.340 0.000 0.000 0.265 77 L C 0.590 177.500 176.870 0.065 0.000 1.089 77 L CA -0.779 54.035 54.840 -0.043 0.000 0.802 77 L CB 1.176 43.116 42.059 -0.199 0.000 1.180 77 L HN 0.182 nan 8.230 nan 0.000 0.454 78 E N -0.137 120.144 120.200 0.135 0.000 2.336 78 E HA 0.452 4.802 4.350 0.000 0.000 0.267 78 E C -0.993 175.760 176.600 0.256 0.000 0.906 78 E CA -0.711 55.789 56.400 0.167 0.000 0.781 78 E CB 2.499 32.267 29.700 0.113 0.000 1.261 78 E HN 0.664 nan 8.360 nan 0.000 0.436 79 T N -1.362 113.288 114.554 0.161 0.000 2.952 79 T HA 0.624 4.974 4.350 0.000 0.000 0.286 79 T C -0.703 174.074 174.700 0.128 0.000 1.024 79 T CA -0.670 61.456 62.100 0.043 0.000 1.029 79 T CB 0.680 69.449 68.868 -0.164 0.000 1.094 79 T HN 0.525 nan 8.240 nan 0.000 0.515 80 Y N -1.538 118.757 120.300 -0.009 0.000 2.581 80 Y HA 0.740 5.290 4.550 0.000 0.000 0.345 80 Y C -0.799 175.103 175.900 0.002 0.000 1.036 80 Y CA -1.557 56.551 58.100 0.014 0.000 1.042 80 Y CB 1.375 39.865 38.460 0.049 0.000 1.289 80 Y HN 0.630 nan 8.280 nan 0.000 0.471 81 K N 2.263 122.728 120.400 0.107 0.000 2.234 81 K HA 0.446 4.766 4.320 0.000 0.000 0.282 81 K C -0.808 175.840 176.600 0.080 0.000 1.039 81 K CA -0.762 55.533 56.287 0.013 0.000 0.928 81 K CB 1.587 34.114 32.500 0.046 0.000 1.039 81 K HN 0.576 nan 8.250 nan 0.000 0.470 82 V N 3.219 123.122 119.914 -0.018 0.000 2.673 82 V HA -0.105 4.015 4.120 0.000 0.000 0.303 82 V C 0.549 176.693 176.094 0.083 0.000 1.046 82 V CA -0.175 62.167 62.300 0.070 0.000 1.126 82 V CB 0.385 32.234 31.823 0.044 0.000 0.934 82 V HN 0.731 nan 8.190 nan 0.000 0.487 83 N N 3.728 122.499 118.700 0.118 0.000 2.438 83 N HA 0.022 4.762 4.740 0.000 0.000 0.267 83 N C 0.231 175.765 175.510 0.040 0.000 1.222 83 N CA 0.510 53.615 53.050 0.092 0.000 0.930 83 N CB 0.263 38.828 38.487 0.130 0.000 1.083 83 N HN 0.819 nan 8.380 nan 0.000 0.476 84 E N 2.919 123.132 120.200 0.022 0.000 3.191 84 E HA 0.114 4.464 4.350 0.000 0.000 0.192 84 E C 0.288 176.886 176.600 -0.004 0.000 0.972 84 E CA -0.059 56.335 56.400 -0.009 0.000 1.266 84 E CB 0.264 29.946 29.700 -0.029 0.000 1.076 84 E HN 0.440 nan 8.360 nan 0.000 0.462 85 V N 0.437 120.360 119.914 0.014 0.000 2.323 85 V HA -0.141 3.979 4.120 0.000 0.000 0.244 85 V C 0.952 177.049 176.094 0.006 0.000 1.041 85 V CA 1.563 63.869 62.300 0.011 0.000 1.025 85 V CB -0.114 31.718 31.823 0.015 0.000 0.656 85 V HN 0.247 nan 8.190 nan 0.000 0.451 86 E N -0.715 119.494 120.200 0.016 0.000 3.099 86 E HA 0.405 4.755 4.350 0.000 0.000 0.259 86 E C 0.186 176.791 176.600 0.009 0.000 1.274 86 E CA -0.650 55.761 56.400 0.019 0.000 1.111 86 E CB 0.275 29.998 29.700 0.039 0.000 1.327 86 E HN 0.292 nan 8.360 nan 0.000 0.652 87 R N 0.206 120.732 120.500 0.043 0.000 2.539 87 R HA 0.286 4.626 4.340 0.000 0.000 0.275 87 R C -0.480 175.774 176.300 -0.076 0.000 1.077 87 R CA -0.545 55.556 56.100 0.003 0.000 1.097 87 R CB 0.145 30.511 30.300 0.110 0.000 1.018 87 R HN 0.181 nan 8.270 nan 0.000 0.483 88 L N 2.477 123.471 121.223 -0.383 0.000 2.456 88 L HA 0.386 4.726 4.340 0.000 0.000 0.257 88 L C 0.176 176.796 176.870 -0.417 0.000 1.162 88 L CA 0.158 54.663 54.840 -0.558 0.000 0.808 88 L CB 0.510 41.917 42.059 -1.087 0.000 1.136 88 L HN 0.459 nan 8.230 nan 0.000 0.466 89 I N 0.160 120.632 120.570 -0.164 0.000 2.465 89 I HA 0.278 4.448 4.170 0.000 0.000 0.291 89 I C -0.624 175.778 176.117 0.474 0.000 1.014 89 I CA -0.493 60.875 61.300 0.114 0.000 1.093 89 I CB 1.595 39.518 38.000 -0.128 0.000 1.267 89 I HN 0.541 nan 8.210 nan 0.000 0.431 90 H N 5.340 124.738 119.070 0.546 0.000 2.541 90 H HA 0.325 4.881 4.556 0.000 0.000 0.316 90 H C -1.341 174.230 175.328 0.404 0.000 1.043 90 H CA -0.720 55.593 56.048 0.443 0.000 1.232 90 H CB 0.919 30.865 29.762 0.307 0.000 1.406 90 H HN 0.622 nan 8.280 nan 0.000 0.469 91 H N 4.632 123.822 119.070 0.200 0.000 2.581 91 H HA 0.383 4.939 4.556 -0.000 0.000 0.308 91 H C -1.424 173.898 175.328 -0.010 0.000 1.040 91 H CA -0.451 55.645 56.048 0.081 0.000 1.231 91 H CB 0.856 30.669 29.762 0.084 0.000 1.396 91 H HN 0.347 nan 8.280 nan 0.000 0.467 92 V N 5.850 125.620 119.914 -0.240 0.000 2.760 92 V HA 0.285 4.405 4.120 0.000 0.000 0.309 92 V C -0.505 175.521 176.094 -0.113 0.000 1.077 92 V CA -0.846 61.357 62.300 -0.162 0.000 0.910 92 V CB 1.460 33.115 31.823 -0.280 0.000 1.008 92 V HN 1.044 nan 8.190 nan 0.000 0.424 93 K N 4.699 125.070 120.400 -0.049 0.000 3.077 93 K HA -0.207 4.113 4.320 0.000 0.000 0.264 93 K C 0.921 177.480 176.600 -0.068 0.000 1.008 93 K CA 0.939 57.214 56.287 -0.020 0.000 0.740 93 K CB -1.574 30.933 32.500 0.012 0.000 1.273 93 K HN 2.040 nan 8.250 nan 0.000 0.477 94 G N -0.226 108.484 108.800 -0.151 0.000 2.148 94 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 94 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 94 G C -0.163 174.559 174.900 -0.297 0.000 0.981 94 G CA 1.007 46.042 45.100 -0.109 0.000 0.670 94 G HN 0.385 nan 8.290 nan 0.000 0.528 95 K N -0.032 120.020 120.400 -0.581 0.000 2.422 95 K HA 0.626 4.946 4.320 0.000 0.000 0.251 95 K C -0.623 175.615 176.600 -0.604 0.000 0.933 95 K CA -0.635 55.371 56.287 -0.469 0.000 0.798 95 K CB 2.016 34.298 32.500 -0.363 0.000 1.238 95 K HN 0.063 nan 8.250 nan 0.000 0.428 96 S N 1.529 117.016 115.700 -0.355 0.000 2.480 96 S HA 0.405 4.875 4.470 0.000 0.000 0.286 96 S C -1.252 173.134 174.600 -0.356 0.000 1.180 96 S CA -0.527 57.594 58.200 -0.131 0.000 1.075 96 S CB 0.220 63.458 63.200 0.064 0.000 0.996 96 S HN 0.359 nan 8.310 nan 0.000 0.487 97 Y N 2.573 122.960 120.300 0.145 0.000 2.447 97 Y HA 0.354 4.904 4.550 0.000 0.000 0.325 97 Y C -2.476 173.630 175.900 0.344 0.000 0.976 97 Y CA -2.389 55.839 58.100 0.214 0.000 1.280 97 Y CB 0.859 39.435 38.460 0.194 0.000 1.104 97 Y HN 0.456 nan 8.280 nan 0.000 0.486 98 P HA 0.233 nan 4.420 nan 0.000 0.271 98 P C -0.814 176.782 177.300 0.493 0.000 1.218 98 P CA 0.049 63.381 63.100 0.386 0.000 0.780 98 P CB 0.611 32.529 31.700 0.363 0.000 0.901 99 F N -1.104 118.973 119.950 0.212 0.000 2.779 99 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 99 F C -1.256 174.624 175.800 0.134 0.000 1.164 99 F CA -1.293 56.815 58.000 0.180 0.000 0.924 99 F CB 1.359 40.468 39.000 0.182 0.000 1.348 99 F HN 0.016 nan 8.300 nan 0.000 0.467 100 R N 1.008 121.662 120.500 0.257 0.000 2.807 100 R HA 0.747 5.087 4.340 0.000 0.000 0.276 100 R C -0.384 176.068 176.300 0.254 0.000 0.979 100 R CA -0.706 55.458 56.100 0.107 0.000 0.928 100 R CB 1.682 32.044 30.300 0.102 0.000 1.191 100 R HN 1.505 nan 8.270 nan 0.000 0.471 101 G N 1.960 110.840 108.800 0.134 0.000 2.661 101 G HA2 -0.163 3.797 3.960 0.000 0.000 0.685 101 G HA3 -0.163 3.797 3.960 0.000 0.000 0.685 101 G C -2.063 172.943 174.900 0.177 0.000 1.298 101 G CA -0.791 44.400 45.100 0.152 0.000 0.855 101 G HN 0.419 nan 8.290 nan 0.000 0.560 102 P HA 0.099 nan 4.420 nan 0.000 0.221 102 P C 0.493 177.642 177.300 -0.253 0.000 1.150 102 P CA 1.101 64.110 63.100 -0.153 0.000 0.800 102 P CB 0.108 31.592 31.700 -0.359 0.000 0.787 103 F N 0.869 120.827 119.950 0.014 0.000 2.458 103 F HA 0.428 4.955 4.527 -0.000 0.000 0.336 103 F C -2.072 173.495 175.800 -0.389 0.000 1.114 103 F CA -2.994 54.894 58.000 -0.186 0.000 0.987 103 F CB 1.180 40.011 39.000 -0.281 0.000 1.130 103 F HN -0.306 nan 8.300 nan 0.000 0.458 104 P HA 0.085 nan 4.420 nan 0.000 0.267 104 P C -2.446 174.579 177.300 -0.458 0.000 1.205 104 P CA -0.916 61.463 63.100 -1.202 0.000 0.765 104 P CB -0.166 30.969 31.700 -0.942 0.000 0.828 105 P HA 0.046 nan 4.420 nan 0.000 0.271 105 P C -0.763 176.389 177.300 -0.247 0.000 1.216 105 P CA 0.085 63.038 63.100 -0.245 0.000 0.776 105 P CB 0.771 32.339 31.700 -0.220 0.000 0.881 106 V N 4.226 123.981 119.914 -0.264 0.000 2.495 106 V HA 0.336 4.456 4.120 0.000 0.000 0.298 106 V C -0.133 175.864 176.094 -0.163 0.000 1.031 106 V CA -0.473 61.709 62.300 -0.196 0.000 0.871 106 V CB 1.266 32.880 31.823 -0.348 0.000 0.988 106 V HN 0.564 nan 8.190 nan 0.000 0.432 107 W N 2.948 124.230 121.300 -0.029 0.000 2.640 107 W HA 0.285 4.945 4.660 0.000 0.000 0.271 107 W C 1.347 177.850 176.519 -0.027 0.000 1.218 107 W CA 0.053 57.380 57.345 -0.032 0.000 1.382 107 W CB 0.133 29.570 29.460 -0.037 0.000 1.067 107 W HN 0.595 nan 8.180 nan 0.000 0.590 108 N N 2.077 120.895 118.700 0.198 0.000 2.440 108 N HA -0.038 4.702 4.740 0.000 0.000 0.265 108 N C -1.779 173.801 175.510 0.117 0.000 1.239 108 N CA -0.510 52.617 53.050 0.129 0.000 0.909 108 N CB 1.311 39.856 38.487 0.096 0.000 1.066 108 N HN -0.130 nan 8.380 nan 0.000 0.474 109 P HA -0.143 nan 4.420 nan 0.000 0.216 109 P C 1.519 178.886 177.300 0.112 0.000 1.153 109 P CA 0.856 63.998 63.100 0.070 0.000 0.858 109 P CB 0.337 32.057 31.700 0.033 0.000 0.789 110 I N -0.931 119.693 120.570 0.091 0.000 2.233 110 I HA -0.147 4.023 4.170 0.000 0.000 0.243 110 I C 2.001 178.186 176.117 0.113 0.000 1.093 110 I CA 1.841 63.191 61.300 0.083 0.000 1.380 110 I CB -2.003 36.038 38.000 0.069 0.000 1.067 110 I HN 0.010 nan 8.210 nan 0.000 0.413 111 T N 0.338 114.969 114.554 0.128 0.000 2.788 111 T HA -0.242 4.108 4.350 0.000 0.000 0.268 111 T C 1.880 176.678 174.700 0.164 0.000 1.044 111 T CA 1.371 63.567 62.100 0.161 0.000 1.139 111 T CB -0.588 68.350 68.868 0.116 0.000 0.867 111 T HN 0.286 nan 8.240 nan 0.000 0.454 112 Y N 1.785 122.081 120.300 -0.007 0.000 2.128 112 Y HA -0.126 4.424 4.550 0.000 0.000 0.284 112 Y C 2.064 177.973 175.900 0.015 0.000 1.154 112 Y CA 1.215 59.289 58.100 -0.043 0.000 1.149 112 Y CB -0.470 37.942 38.460 -0.079 0.000 0.976 112 Y HN 0.106 nan 8.280 nan 0.000 0.505 113 L N -0.210 121.110 121.223 0.162 0.000 2.042 113 L HA -0.250 4.090 4.340 0.000 0.000 0.210 113 L C 2.192 179.055 176.870 -0.011 0.000 1.076 113 L CA 1.841 56.716 54.840 0.059 0.000 0.749 113 L CB -0.664 41.427 42.059 0.054 0.000 0.893 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 D N -0.948 119.475 120.400 0.039 0.000 2.097 114 D HA -0.198 4.442 4.640 0.000 0.000 0.195 114 D C 2.187 178.496 176.300 0.015 0.000 0.989 114 D CA 1.260 55.286 54.000 0.042 0.000 0.827 114 D CB 0.039 40.897 40.800 0.097 0.000 0.966 114 D HN 0.297 nan 8.370 nan 0.000 0.456 115 H N -0.628 118.384 119.070 -0.097 0.000 2.321 115 H HA -0.119 4.437 4.556 0.000 0.000 0.300 115 H C 1.995 177.278 175.328 -0.074 0.000 1.087 115 H CA 1.453 57.445 56.048 -0.095 0.000 1.319 115 H CB -0.135 29.574 29.762 -0.088 0.000 1.379 115 H HN 0.182 nan 8.280 nan 0.000 0.501 116 N N 0.963 119.599 118.700 -0.106 0.000 2.069 116 N HA -0.172 4.568 4.740 0.000 0.000 0.191 116 N C 1.780 177.234 175.510 -0.094 0.000 1.031 116 N CA 1.387 54.327 53.050 -0.184 0.000 0.852 116 N CB -0.281 38.001 38.487 -0.343 0.000 1.018 116 N HN 0.284 nan 8.380 nan 0.000 0.423 117 N N -0.872 117.780 118.700 -0.080 0.000 2.166 117 N HA -0.198 4.542 4.740 0.000 0.000 0.186 117 N C 1.747 177.205 175.510 -0.086 0.000 1.019 117 N CA 0.980 53.985 53.050 -0.076 0.000 0.856 117 N CB -0.285 38.168 38.487 -0.056 0.000 0.993 117 N HN 0.318 nan 8.380 nan 0.000 0.426 118 F N 0.772 120.580 119.950 -0.237 0.000 2.046 118 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 118 F C 1.803 177.406 175.800 -0.329 0.000 1.123 118 F CA 1.755 59.541 58.000 -0.356 0.000 1.199 118 F CB -0.931 37.711 39.000 -0.597 0.000 0.972 118 F HN 0.075 nan 8.300 nan 0.000 0.474 119 W N 0.625 121.666 121.300 -0.431 0.000 2.358 119 W HA -0.105 4.555 4.660 -0.000 0.000 0.303 119 W C 2.837 179.104 176.519 -0.420 0.000 1.208 119 W CA 1.428 58.459 57.345 -0.523 0.000 1.274 119 W CB -0.632 28.624 29.460 -0.340 0.000 1.138 119 W HN -0.043 nan 8.180 nan 0.000 0.515 120 R N 0.140 120.575 120.500 -0.107 0.000 2.083 120 R HA -0.157 4.183 4.340 0.000 0.000 0.237 120 R C 1.928 178.124 176.300 -0.173 0.000 1.137 120 R CA 2.215 58.233 56.100 -0.137 0.000 0.951 120 R CB -0.700 29.518 30.300 -0.136 0.000 0.851 120 R HN 0.031 nan 8.270 nan 0.000 0.434 121 T N 1.288 115.711 114.554 -0.219 0.000 2.821 121 T HA -0.103 4.247 4.350 0.000 0.000 0.267 121 T C 1.839 176.379 174.700 -0.266 0.000 1.046 121 T CA 1.332 63.304 62.100 -0.213 0.000 1.139 121 T CB -0.043 68.711 68.868 -0.190 0.000 0.871 121 T HN 0.180 nan 8.240 nan 0.000 0.454 122 M N 1.573 120.941 119.600 -0.387 0.000 2.082 122 M HA -0.120 4.360 4.480 0.000 0.000 0.258 122 M C 1.825 178.004 176.300 -0.201 0.000 1.069 122 M CA 1.565 56.665 55.300 -0.332 0.000 1.102 122 M CB -1.017 31.336 32.600 -0.411 0.000 1.336 122 M HN 0.195 nan 8.290 nan 0.000 0.404 123 D N 0.360 120.660 120.400 -0.166 0.000 2.149 123 D HA -0.111 4.529 4.640 0.000 0.000 0.201 123 D C 1.599 177.835 176.300 -0.107 0.000 0.972 123 D CA 0.962 54.888 54.000 -0.124 0.000 0.835 123 D CB -0.299 40.437 40.800 -0.106 0.000 0.966 123 D HN 0.285 nan 8.370 nan 0.000 0.476 124 D N 0.444 120.778 120.400 -0.109 0.000 2.092 124 D HA -0.122 4.518 4.640 0.000 0.000 0.193 124 D C 2.203 178.487 176.300 -0.026 0.000 0.994 124 D CA 0.834 54.793 54.000 -0.069 0.000 0.828 124 D CB -0.246 40.511 40.800 -0.071 0.000 0.963 124 D HN 0.229 nan 8.370 nan 0.000 0.450 125 M N 0.170 119.723 119.600 -0.078 0.000 2.117 125 M HA -0.052 4.428 4.480 0.000 0.000 0.262 125 M C 2.339 178.669 176.300 0.050 0.000 1.065 125 M CA 1.621 56.881 55.300 -0.067 0.000 1.114 125 M CB -0.463 31.835 32.600 -0.504 0.000 1.361 125 M HN 0.037 nan 8.290 nan 0.000 0.408 126 G N 0.252 109.024 108.800 -0.046 0.000 2.442 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 126 G C 1.614 176.511 174.900 -0.005 0.000 1.141 126 G CA 0.716 45.796 45.100 -0.033 0.000 0.763 126 G HN 0.407 nan 8.290 nan 0.000 0.554 127 R N 0.051 120.544 120.500 -0.011 0.000 2.241 127 R HA -0.008 4.332 4.340 0.000 0.000 0.224 127 R C 1.795 178.103 176.300 0.013 0.000 1.101 127 R CA 0.855 56.944 56.100 -0.019 0.000 0.995 127 R CB 0.042 30.324 30.300 -0.030 0.000 0.870 127 R HN 0.256 nan 8.270 nan 0.000 0.463 128 E N 0.198 120.449 120.200 0.084 0.000 2.489 128 E HA 0.075 4.425 4.350 0.000 0.000 0.193 128 E C 0.061 176.693 176.600 0.055 0.000 1.057 128 E CA 0.380 56.826 56.400 0.077 0.000 0.866 128 E CB 0.376 30.159 29.700 0.139 0.000 0.916 128 E HN 0.319 nan 8.360 nan 0.000 0.500 129 I N 2.713 123.332 120.570 0.082 0.000 2.328 129 I HA 0.200 4.370 4.170 0.000 0.000 0.287 129 I C -2.398 173.723 176.117 0.007 0.000 1.012 129 I CA -2.358 58.986 61.300 0.073 0.000 1.195 129 I CB 1.451 39.562 38.000 0.184 0.000 1.350 129 I HN -0.332 nan 8.210 nan 0.000 0.464 130 P HA 0.115 nan 4.420 nan 0.000 0.267 130 P C 0.461 177.732 177.300 -0.048 0.000 1.205 130 P CA 0.155 63.187 63.100 -0.114 0.000 0.765 130 P CB 0.919 32.494 31.700 -0.208 0.000 0.828 131 S N 2.082 117.769 115.700 -0.022 0.000 2.382 131 S HA -0.160 4.310 4.470 0.000 0.000 0.228 131 S C 1.255 175.962 174.600 0.178 0.000 1.027 131 S CA 1.783 60.051 58.200 0.114 0.000 0.991 131 S CB -0.583 62.586 63.200 -0.052 0.000 0.823 131 S HN 0.676 nan 8.310 nan 0.000 0.469 132 D N 0.466 120.817 120.400 -0.082 0.000 2.339 132 D HA 0.272 4.912 4.640 0.000 0.000 0.217 132 D C 0.284 176.350 176.300 -0.389 0.000 1.050 132 D CA 0.338 54.240 54.000 -0.164 0.000 0.856 132 D CB 0.068 40.703 40.800 -0.276 0.000 0.922 132 D HN 0.269 nan 8.370 nan 0.000 0.518 133 A N 1.028 123.450 122.820 -0.663 0.000 3.330 133 A HA 0.340 4.660 4.320 0.000 0.000 0.256 133 A C -2.145 174.634 177.584 -1.342 0.000 1.185 133 A CA -0.753 50.385 52.037 -1.498 0.000 0.940 133 A CB 0.767 19.191 19.000 -0.960 0.000 1.397 133 A HN -0.101 nan 8.150 nan 0.000 0.678 134 P HA -0.185 nan 4.420 nan 0.000 0.219 134 P C 1.254 178.365 177.300 -0.315 0.000 1.146 134 P CA 1.561 64.367 63.100 -0.490 0.000 0.808 134 P CB -0.349 31.040 31.700 -0.518 0.000 0.779 135 W N 0.856 122.085 121.300 -0.118 0.000 2.721 135 W HA 0.095 4.755 4.660 0.000 0.000 0.245 135 W C 1.300 177.775 176.519 -0.074 0.000 1.276 135 W CA 0.393 57.687 57.345 -0.084 0.000 1.342 135 W CB -1.420 27.986 29.460 -0.090 0.000 1.135 135 W HN -0.099 nan 8.180 nan 0.000 0.654 136 K N 0.807 121.025 120.400 -0.303 0.000 2.404 136 K HA 0.315 4.635 4.320 0.000 0.000 0.194 136 K C 1.000 177.509 176.600 -0.152 0.000 1.023 136 K CA 0.179 56.360 56.287 -0.176 0.000 1.094 136 K CB 0.002 32.356 32.500 -0.242 0.000 0.841 136 K HN 0.097 nan 8.250 nan 0.000 0.523 137 A N 2.437 125.165 122.820 -0.153 0.000 2.531 137 A HA 0.069 4.389 4.320 0.000 0.000 0.236 137 A C -1.613 175.837 177.584 -0.223 0.000 1.062 137 A CA -0.941 50.997 52.037 -0.166 0.000 0.760 137 A CB 0.073 18.991 19.000 -0.136 0.000 0.995 137 A HN -0.012 nan 8.150 nan 0.000 0.501 138 P HA -0.121 nan 4.420 nan 0.000 0.216 138 P C 0.498 177.603 177.300 -0.325 0.000 1.150 138 P CA 1.238 64.197 63.100 -0.235 0.000 0.843 138 P CB 0.051 31.629 31.700 -0.204 0.000 0.787 139 L N -2.231 118.637 121.223 -0.592 0.000 3.062 139 L HA 0.364 4.704 4.340 0.000 0.000 0.255 139 L C 1.843 178.294 176.870 -0.698 0.000 1.274 139 L CA -0.308 54.085 54.840 -0.746 0.000 1.047 139 L CB -0.452 40.891 42.059 -1.193 0.000 1.402 139 L HN -0.112 nan 8.230 nan 0.000 0.550 140 A N 0.541 123.140 122.820 -0.369 0.000 1.873 140 A HA -0.226 4.094 4.320 0.000 0.000 0.218 140 A C 2.194 179.771 177.584 -0.012 0.000 1.193 140 A CA 1.793 53.759 52.037 -0.118 0.000 0.629 140 A CB -0.172 18.814 19.000 -0.023 0.000 0.826 140 A HN 0.501 nan 8.150 nan 0.000 0.447 141 E N -0.915 119.263 120.200 -0.036 0.000 2.051 141 E HA -0.229 4.121 4.350 0.000 0.000 0.192 141 E C 2.130 178.763 176.600 0.054 0.000 0.991 141 E CA 1.253 57.666 56.400 0.021 0.000 0.799 141 E CB -0.274 29.425 29.700 -0.001 0.000 0.748 141 E HN 0.831 nan 8.360 nan 0.000 0.449 142 E N 0.103 120.305 120.200 0.003 0.000 2.070 142 E HA -0.209 4.141 4.350 0.000 0.000 0.197 142 E C 1.794 178.562 176.600 0.280 0.000 1.004 142 E CA 1.319 57.772 56.400 0.088 0.000 0.805 142 E CB -0.023 29.689 29.700 0.019 0.000 0.744 142 E HN 0.278 nan 8.360 nan 0.000 0.451 143 W N 0.870 122.214 121.300 0.072 0.000 2.436 143 W HA -0.031 4.629 4.660 0.000 0.000 0.284 143 W C 1.946 178.538 176.519 0.120 0.000 1.225 143 W CA 0.700 58.101 57.345 0.092 0.000 1.271 143 W CB -0.987 28.528 29.460 0.092 0.000 1.114 143 W HN 0.222 nan 8.180 nan 0.000 0.559 144 D N -0.322 120.280 120.400 0.337 0.000 2.269 144 D HA -0.119 4.521 4.640 0.000 0.000 0.208 144 D C 1.243 177.672 176.300 0.216 0.000 0.963 144 D CA 0.913 55.075 54.000 0.270 0.000 0.864 144 D CB -0.211 40.721 40.800 0.221 0.000 0.936 144 D HN -0.104 nan 8.370 nan 0.000 0.505 145 N N -0.475 118.337 118.700 0.187 0.000 2.322 145 N HA 0.105 4.845 4.740 0.000 0.000 0.194 145 N C -0.164 175.428 175.510 0.137 0.000 1.126 145 N CA 0.128 53.263 53.050 0.142 0.000 0.845 145 N CB 0.295 38.848 38.487 0.110 0.000 0.976 145 N HN 0.304 nan 8.380 nan 0.000 0.475 146 M N 0.193 119.891 119.600 0.163 0.000 2.456 146 M HA 0.209 4.689 4.480 0.000 0.000 0.324 146 M C 0.025 176.406 176.300 0.136 0.000 1.124 146 M CA -0.582 54.799 55.300 0.135 0.000 0.959 146 M CB 1.953 34.638 32.600 0.141 0.000 1.692 146 M HN -0.007 nan 8.290 nan 0.000 0.444 147 T N -0.038 114.577 114.554 0.101 0.000 2.816 147 T HA 0.228 4.578 4.350 0.000 0.000 0.282 147 T C 1.149 175.884 174.700 0.057 0.000 0.993 147 T CA -0.834 61.321 62.100 0.092 0.000 0.994 147 T CB 0.854 69.766 68.868 0.074 0.000 1.025 147 T HN 0.637 nan 8.240 nan 0.000 0.529 148 M N 0.304 119.918 119.600 0.023 0.000 2.213 148 M HA -0.019 4.461 4.480 0.000 0.000 0.263 148 M C 2.198 178.461 176.300 -0.062 0.000 1.062 148 M CA 1.537 56.808 55.300 -0.048 0.000 1.105 148 M CB -1.312 31.168 32.600 -0.200 0.000 1.385 148 M HN 0.863 nan 8.290 nan 0.000 0.417 149 K N 0.548 120.921 120.400 -0.044 0.000 2.032 149 K HA -0.197 4.123 4.320 0.000 0.000 0.209 149 K C 1.702 178.284 176.600 -0.030 0.000 1.048 149 K CA 1.663 57.929 56.287 -0.034 0.000 0.927 149 K CB 0.024 32.536 32.500 0.020 0.000 0.712 149 K HN 0.403 nan 8.250 nan 0.000 0.441 150 E N 0.499 120.695 120.200 -0.006 0.000 2.077 150 E HA -0.213 4.137 4.350 0.000 0.000 0.193 150 E C 2.025 178.617 176.600 -0.014 0.000 0.989 150 E CA 1.041 57.438 56.400 -0.006 0.000 0.800 150 E CB -0.112 29.600 29.700 0.021 0.000 0.746 150 E HN 0.189 nan 8.360 nan 0.000 0.452 151 L N 1.096 122.313 121.223 -0.009 0.000 2.056 151 L HA -0.150 4.190 4.340 0.000 0.000 0.207 151 L C 2.046 178.905 176.870 -0.018 0.000 1.078 151 L CA 1.505 56.335 54.840 -0.017 0.000 0.749 151 L CB -0.318 41.723 42.059 -0.029 0.000 0.901 151 L HN 0.118 nan 8.230 nan 0.000 0.433 152 L N -0.770 120.431 121.223 -0.036 0.000 2.046 152 L HA -0.222 4.118 4.340 0.000 0.000 0.208 152 L C 2.247 179.055 176.870 -0.103 0.000 1.077 152 L CA 1.362 56.153 54.840 -0.082 0.000 0.747 152 L CB -0.967 41.000 42.059 -0.152 0.000 0.896 152 L HN 0.283 nan 8.230 nan 0.000 0.432 153 D N 0.311 120.654 120.400 -0.094 0.000 2.149 153 D HA -0.167 4.473 4.640 0.000 0.000 0.198 153 D C 2.221 178.440 176.300 -0.135 0.000 0.990 153 D CA 1.239 55.169 54.000 -0.116 0.000 0.839 153 D CB 0.003 40.747 40.800 -0.093 0.000 0.948 153 D HN 0.278 nan 8.370 nan 0.000 0.460 154 K N -0.234 120.116 120.400 -0.082 0.000 2.062 154 K HA 0.002 4.322 4.320 0.000 0.000 0.205 154 K C 1.934 178.525 176.600 -0.015 0.000 1.051 154 K CA 0.331 56.582 56.287 -0.060 0.000 0.941 154 K CB 0.182 32.679 32.500 -0.006 0.000 0.719 154 K HN 0.070 nan 8.250 nan 0.000 0.440 155 L N 0.553 121.789 121.223 0.022 0.000 2.202 155 L HA 0.012 4.352 4.340 0.000 0.000 0.205 155 L C 0.518 177.492 176.870 0.172 0.000 1.083 155 L CA 0.707 55.617 54.840 0.116 0.000 0.790 155 L CB -0.044 42.083 42.059 0.113 0.000 0.942 155 L HN 0.166 nan 8.230 nan 0.000 0.452 156 C N -0.470 118.843 119.300 0.023 0.000 2.303 156 C HA 0.116 4.576 4.460 0.000 0.000 0.341 156 C C 1.023 176.023 174.990 0.017 0.000 1.244 156 C CA -0.920 58.094 59.018 -0.006 0.000 1.765 156 C CB -0.818 26.804 27.740 -0.196 0.000 2.379 156 C HN 0.480 nan 8.230 nan 0.000 0.530 157 W N 1.795 123.053 121.300 -0.071 0.000 3.197 157 W HA 0.137 4.797 4.660 0.000 0.000 0.274 157 W C 1.395 177.892 176.519 -0.036 0.000 1.297 157 W CA 0.089 57.409 57.345 -0.042 0.000 1.662 157 W CB -0.089 29.358 29.460 -0.022 0.000 1.106 157 W HN 0.678 nan 8.180 nan 0.000 0.663 158 T N -3.462 111.168 114.554 0.127 0.000 2.885 158 T HA 0.295 4.645 4.350 0.000 0.000 0.285 158 T C 0.841 175.535 174.700 -0.009 0.000 1.019 158 T CA -0.616 61.526 62.100 0.069 0.000 1.010 158 T CB 2.589 71.520 68.868 0.105 0.000 1.022 158 T HN -0.234 nan 8.240 nan 0.000 0.466 159 E N 1.119 121.317 120.200 -0.004 0.000 2.153 159 E HA -0.111 4.239 4.350 0.000 0.000 0.194 159 E C 2.149 178.736 176.600 -0.022 0.000 0.988 159 E CA 1.283 57.666 56.400 -0.027 0.000 0.811 159 E CB -0.392 29.302 29.700 -0.009 0.000 0.746 159 E HN 0.753 nan 8.360 nan 0.000 0.466 160 S N 0.487 116.209 115.700 0.037 0.000 2.359 160 S HA -0.168 4.302 4.470 0.000 0.000 0.224 160 S C 2.084 176.693 174.600 0.015 0.000 1.035 160 S CA 1.561 59.831 58.200 0.115 0.000 1.018 160 S CB -0.081 63.260 63.200 0.234 0.000 0.876 160 S HN 0.285 nan 8.310 nan 0.000 0.448 161 A N 1.333 124.030 122.820 -0.204 0.000 1.898 161 A HA -0.050 4.270 4.320 0.000 0.000 0.216 161 A C 2.194 179.417 177.584 -0.601 0.000 1.181 161 A CA 1.773 53.367 52.037 -0.739 0.000 0.620 161 A CB -0.753 17.865 19.000 -0.637 0.000 0.819 161 A HN 0.646 nan 8.150 nan 0.000 0.442 162 K N -0.533 119.641 120.400 -0.377 0.000 2.057 162 K HA -0.216 4.104 4.320 0.000 0.000 0.207 162 K C 2.248 178.692 176.600 -0.260 0.000 1.049 162 K CA 1.794 57.876 56.287 -0.341 0.000 0.931 162 K CB -0.188 32.186 32.500 -0.210 0.000 0.714 162 K HN 0.631 nan 8.250 nan 0.000 0.440 163 Q N 0.233 119.944 119.800 -0.148 0.000 2.079 163 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 163 Q C 2.096 178.083 176.000 -0.022 0.000 0.974 163 Q CA 1.235 57.008 55.803 -0.050 0.000 0.840 163 Q CB -0.054 28.698 28.738 0.023 0.000 0.898 163 Q HN 0.216 nan 8.270 nan 0.000 0.430 164 L N 0.367 121.563 121.223 -0.045 0.000 2.093 164 L HA -0.053 4.287 4.340 0.000 0.000 0.208 164 L C 2.094 178.945 176.870 -0.031 0.000 1.085 164 L CA 1.824 56.691 54.840 0.044 0.000 0.755 164 L CB -0.686 41.447 42.059 0.122 0.000 0.904 164 L HN 0.125 nan 8.230 nan 0.000 0.435 165 A N -1.599 120.984 122.820 -0.394 0.000 1.933 165 A HA -0.201 4.119 4.320 0.000 0.000 0.218 165 A C 2.263 179.774 177.584 -0.122 0.000 1.175 165 A CA 2.263 53.984 52.037 -0.527 0.000 0.628 165 A CB -1.159 17.007 19.000 -1.390 0.000 0.814 165 A HN 0.490 nan 8.150 nan 0.000 0.444 166 T N 0.092 114.559 114.554 -0.145 0.000 2.708 166 T HA -0.129 4.221 4.350 0.000 0.000 0.266 166 T C 1.866 176.571 174.700 0.008 0.000 1.037 166 T CA 1.398 63.450 62.100 -0.079 0.000 1.146 166 T CB -0.405 68.422 68.868 -0.068 0.000 0.865 166 T HN 0.400 nan 8.240 nan 0.000 0.435 167 L N 0.230 121.504 121.223 0.086 0.000 2.012 167 L HA -0.099 4.241 4.340 0.000 0.000 0.210 167 L C 2.234 179.222 176.870 0.198 0.000 1.073 167 L CA 1.603 56.535 54.840 0.153 0.000 0.748 167 L CB -0.418 41.770 42.059 0.214 0.000 0.891 167 L HN 0.219 nan 8.230 nan 0.000 0.431 168 F N -0.275 119.750 119.950 0.124 0.000 2.091 168 F HA -0.256 4.271 4.527 0.000 0.000 0.299 168 F C 2.100 178.009 175.800 0.183 0.000 1.103 168 F CA 2.154 60.285 58.000 0.218 0.000 1.228 168 F CB -0.688 38.560 39.000 0.413 0.000 0.984 168 F HN -0.114 nan 8.300 nan 0.000 0.477 169 V N 0.997 120.836 119.914 -0.124 0.000 2.295 169 V HA -0.346 3.774 4.120 0.000 0.000 0.246 169 V C 2.041 177.997 176.094 -0.230 0.000 1.049 169 V CA 2.419 64.471 62.300 -0.413 0.000 1.024 169 V CB -1.068 30.388 31.823 -0.612 0.000 0.648 169 V HN 0.415 nan 8.190 nan 0.000 0.447 170 N N 0.149 118.766 118.700 -0.138 0.000 2.104 170 N HA -0.217 4.523 4.740 0.000 0.000 0.190 170 N C 1.761 177.218 175.510 -0.087 0.000 1.024 170 N CA 1.357 54.345 53.050 -0.102 0.000 0.853 170 N CB -0.228 38.245 38.487 -0.024 0.000 1.008 170 N HN 0.339 nan 8.380 nan 0.000 0.424 171 L N 0.732 121.935 121.223 -0.033 0.000 2.109 171 L HA -0.014 4.326 4.340 0.000 0.000 0.207 171 L C 2.033 178.913 176.870 0.016 0.000 1.086 171 L CA 1.424 56.261 54.840 -0.004 0.000 0.760 171 L CB -0.523 41.541 42.059 0.008 0.000 0.910 171 L HN 0.224 nan 8.230 nan 0.000 0.437 172 C N -1.369 117.901 119.300 -0.051 0.000 2.446 172 C HA -0.018 4.442 4.460 0.000 0.000 0.277 172 C C 2.220 177.264 174.990 0.090 0.000 1.275 172 C CA 0.982 60.017 59.018 0.027 0.000 1.727 172 C CB -0.492 27.161 27.740 -0.145 0.000 2.010 172 C HN 0.565 nan 8.230 nan 0.000 0.486 173 V N -1.876 118.009 119.914 -0.048 0.000 3.166 173 V HA 0.302 4.422 4.120 0.000 0.000 0.332 173 V C 0.737 176.685 176.094 -0.244 0.000 1.434 173 V CA 0.782 63.020 62.300 -0.102 0.000 1.121 173 V CB -1.306 30.585 31.823 0.113 0.000 1.062 173 V HN 0.540 nan 8.190 nan 0.000 0.489 174 T N -1.451 112.875 114.554 -0.379 0.000 3.760 174 T HA -0.097 4.253 4.350 0.000 0.000 0.366 174 T C 0.152 174.687 174.700 -0.275 0.000 0.761 174 T CA 1.340 63.208 62.100 -0.387 0.000 1.887 174 T CB -2.566 65.948 68.868 -0.590 0.000 1.811 174 T HN 2.437 nan 8.240 nan 0.000 0.749 175 A N -0.313 122.331 122.820 -0.294 0.000 2.587 175 A HA 0.733 5.053 4.320 0.000 0.000 0.293 175 A C -0.363 177.006 177.584 -0.358 0.000 1.087 175 A CA -1.060 50.727 52.037 -0.416 0.000 0.692 175 A CB 1.252 19.779 19.000 -0.788 0.000 1.291 175 A HN 0.340 nan 8.150 nan 0.000 0.407 176 E N 0.451 120.396 120.200 -0.425 0.000 2.374 176 E HA 0.241 4.591 4.350 0.000 0.000 0.260 176 E C 1.227 177.523 176.600 -0.506 0.000 1.101 176 E CA 0.535 56.658 56.400 -0.462 0.000 0.907 176 E CB 0.827 30.081 29.700 -0.742 0.000 1.014 176 E HN 0.794 nan 8.360 nan 0.000 0.427 177 T N -1.449 112.886 114.554 -0.365 0.000 2.833 177 T HA -0.191 4.159 4.350 0.000 0.000 0.269 177 T C 1.427 176.005 174.700 -0.203 0.000 1.054 177 T CA 1.585 63.524 62.100 -0.269 0.000 1.135 177 T CB -0.370 68.392 68.868 -0.177 0.000 0.869 177 T HN 0.614 nan 8.240 nan 0.000 0.466 178 H N 0.615 119.625 119.070 -0.099 0.000 2.555 178 H HA 0.259 4.815 4.556 -0.000 0.000 0.269 178 H C 1.399 176.697 175.328 -0.050 0.000 0.988 178 H CA 0.746 56.756 56.048 -0.064 0.000 1.178 178 H CB -0.175 29.550 29.762 -0.060 0.000 1.373 178 H HN 0.503 nan 8.280 nan 0.000 0.588 179 E N 1.282 121.270 120.200 -0.353 0.000 2.250 179 E HA 0.054 4.404 4.350 0.000 0.000 0.192 179 E C 0.734 177.288 176.600 -0.077 0.000 0.986 179 E CA 0.396 56.670 56.400 -0.209 0.000 0.849 179 E CB 0.877 30.307 29.700 -0.449 0.000 0.797 179 E HN 0.357 nan 8.360 nan 0.000 0.482 180 V N -0.965 118.899 119.914 -0.084 0.000 2.667 180 V HA 0.428 4.548 4.120 0.000 0.000 0.308 180 V C -0.011 176.222 176.094 0.231 0.000 1.048 180 V CA -1.178 61.188 62.300 0.111 0.000 0.928 180 V CB 1.835 33.762 31.823 0.173 0.000 1.004 180 V HN -0.023 nan 8.190 nan 0.000 0.444 181 S N 3.357 119.273 115.700 0.359 0.000 2.549 181 S HA 0.431 4.901 4.470 0.000 0.000 0.286 181 S C 1.440 176.293 174.600 0.420 0.000 1.314 181 S CA 0.217 58.640 58.200 0.372 0.000 1.062 181 S CB 0.961 64.418 63.200 0.428 0.000 0.865 181 S HN 1.775 nan 8.310 nan 0.000 0.498 182 A N 4.778 127.776 122.820 0.298 0.000 1.898 182 A HA -0.013 4.307 4.320 0.000 0.000 0.216 182 A C 2.025 179.792 177.584 0.306 0.000 1.181 182 A CA 1.547 53.734 52.037 0.251 0.000 0.620 182 A CB -0.913 18.159 19.000 0.121 0.000 0.819 182 A HN 0.965 nan 8.150 nan 0.000 0.442 183 L N -1.448 119.998 121.223 0.372 0.000 2.012 183 L HA -0.162 4.178 4.340 0.000 0.000 0.210 183 L C 2.228 179.337 176.870 0.398 0.000 1.073 183 L CA 2.544 57.633 54.840 0.415 0.000 0.748 183 L CB -0.750 41.556 42.059 0.412 0.000 0.891 183 L HN 0.658 nan 8.230 nan 0.000 0.431 184 W N -0.599 120.869 121.300 0.280 0.000 2.355 184 W HA -0.280 4.380 4.660 0.000 0.000 0.309 184 W C 2.346 179.131 176.519 0.444 0.000 1.206 184 W CA 1.910 59.439 57.345 0.306 0.000 1.284 184 W CB -0.664 28.955 29.460 0.264 0.000 1.145 184 W HN 0.286 nan 8.180 nan 0.000 0.502 185 F N 0.703 120.723 119.950 0.118 0.000 2.134 185 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 185 F C 2.075 177.800 175.800 -0.126 0.000 1.097 185 F CA 2.078 59.957 58.000 -0.203 0.000 1.264 185 F CB -0.634 38.380 39.000 0.023 0.000 1.001 185 F HN -0.173 nan 8.300 nan 0.000 0.479 186 L N -1.355 119.896 121.223 0.048 0.000 2.093 186 L HA -0.206 4.134 4.340 0.000 0.000 0.208 186 L C 2.287 179.091 176.870 -0.111 0.000 1.085 186 L CA 1.592 56.399 54.840 -0.055 0.000 0.755 186 L CB -1.002 41.047 42.059 -0.017 0.000 0.904 186 L HN 0.434 nan 8.230 nan 0.000 0.435 187 W N 0.068 121.249 121.300 -0.198 0.000 2.355 187 W HA -0.318 4.342 4.660 0.000 0.000 0.309 187 W C 2.633 178.942 176.519 -0.349 0.000 1.206 187 W CA 1.614 58.823 57.345 -0.227 0.000 1.284 187 W CB -0.630 28.729 29.460 -0.169 0.000 1.145 187 W HN 0.114 nan 8.180 nan 0.000 0.502 188 Y N 0.589 120.444 120.300 -0.742 0.000 2.128 188 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 188 Y C 2.374 177.724 175.900 -0.916 0.000 1.154 188 Y CA 3.034 60.492 58.100 -1.071 0.000 1.149 188 Y CB -0.804 36.972 38.460 -1.141 0.000 0.976 188 Y HN -0.138 nan 8.280 nan 0.000 0.505 189 V N 0.960 120.468 119.914 -0.676 0.000 2.358 189 V HA -0.276 3.844 4.120 0.000 0.000 0.246 189 V C 2.502 178.275 176.094 -0.536 0.000 1.047 189 V CA 2.198 64.181 62.300 -0.529 0.000 1.035 189 V CB -0.666 30.947 31.823 -0.351 0.000 0.658 189 V HN 0.329 nan 8.190 nan 0.000 0.452 190 K N 1.130 121.230 120.400 -0.500 0.000 2.057 190 K HA -0.252 4.068 4.320 0.000 0.000 0.207 190 K C 2.142 178.408 176.600 -0.556 0.000 1.049 190 K CA 2.247 58.277 56.287 -0.428 0.000 0.931 190 K CB -0.159 32.160 32.500 -0.302 0.000 0.714 190 K HN 0.705 nan 8.250 nan 0.000 0.440 191 Q N -0.709 118.606 119.800 -0.808 0.000 2.472 191 Q HA -0.004 4.336 4.340 0.000 0.000 0.208 191 Q C 1.537 177.012 176.000 -0.875 0.000 0.958 191 Q CA 1.017 56.338 55.803 -0.803 0.000 0.932 191 Q CB -0.501 27.570 28.738 -1.111 0.000 1.007 191 Q HN 0.162 nan 8.270 nan 0.000 0.508 192 C N -0.148 118.494 119.300 -1.097 0.000 2.791 192 C HA 0.591 5.051 4.460 0.000 0.000 0.270 192 C C 1.567 175.789 174.990 -1.280 0.000 1.257 192 C CA 0.253 58.234 59.018 -1.728 0.000 1.699 192 C CB -0.786 25.939 27.740 -1.691 0.000 1.904 192 C HN 0.830 nan 8.230 nan 0.000 0.603 193 G N -0.101 108.288 108.800 -0.684 0.000 2.163 193 G HA2 0.321 4.281 3.960 0.000 0.000 0.213 193 G HA3 0.321 4.281 3.960 0.000 0.000 0.213 193 G C 0.430 175.158 174.900 -0.288 0.000 0.991 193 G CA -0.028 44.843 45.100 -0.383 0.000 0.653 193 G HN 1.609 nan 8.290 nan 0.000 0.518 194 G N -1.960 106.647 108.800 -0.321 0.000 2.592 194 G HA2 0.332 4.292 3.960 0.000 0.000 0.684 194 G HA3 0.332 4.292 3.960 0.000 0.000 0.684 194 G C 1.019 175.843 174.900 -0.127 0.000 1.291 194 G CA 0.947 45.928 45.100 -0.199 0.000 0.891 194 G HN 1.822 nan 8.290 nan 0.000 0.544 195 T N -2.887 111.637 114.554 -0.050 0.000 2.708 195 T HA -0.115 4.235 4.350 0.000 0.000 0.266 195 T C 2.357 177.003 174.700 -0.091 0.000 1.037 195 T CA 2.956 65.055 62.100 -0.001 0.000 1.146 195 T CB -0.865 68.033 68.868 0.051 0.000 0.865 195 T HN 0.969 nan 8.240 nan 0.000 0.435 196 T N 1.361 115.868 114.554 -0.079 0.000 2.684 196 T HA -0.058 4.292 4.350 0.000 0.000 0.267 196 T C 2.137 176.772 174.700 -0.108 0.000 1.036 196 T CA 1.596 63.629 62.100 -0.111 0.000 1.148 196 T CB -0.346 68.509 68.868 -0.021 0.000 0.863 196 T HN 0.303 nan 8.240 nan 0.000 0.436 197 R N 0.875 121.333 120.500 -0.070 0.000 2.081 197 R HA 0.104 4.444 4.340 0.000 0.000 0.235 197 R C 2.209 178.530 176.300 0.035 0.000 1.131 197 R CA 1.244 57.332 56.100 -0.020 0.000 0.960 197 R CB -0.838 29.436 30.300 -0.043 0.000 0.856 197 R HN 0.467 nan 8.270 nan 0.000 0.436 198 I N 0.280 120.839 120.570 -0.020 0.000 2.439 198 I HA -0.149 4.021 4.170 0.000 0.000 0.251 198 I C 1.702 177.886 176.117 0.112 0.000 1.139 198 I CA 1.160 62.505 61.300 0.075 0.000 1.438 198 I CB 0.066 38.083 38.000 0.028 0.000 1.085 198 I HN 0.340 nan 8.210 nan 0.000 0.427 199 I N -2.597 117.982 120.570 0.014 0.000 3.427 199 I HA 0.118 4.288 4.170 0.000 0.000 0.288 199 I C 0.838 176.879 176.117 -0.127 0.000 1.249 199 I CA 0.007 61.268 61.300 -0.065 0.000 1.421 199 I CB -0.113 37.740 38.000 -0.244 0.000 1.086 199 I HN -0.092 nan 8.210 nan 0.000 0.448 200 S N 1.262 116.892 115.700 -0.118 0.000 2.584 200 S HA 0.272 4.742 4.470 0.000 0.000 0.273 200 S C 0.912 175.474 174.600 -0.065 0.000 1.311 200 S CA -0.299 57.834 58.200 -0.112 0.000 1.034 200 S CB 1.720 64.857 63.200 -0.106 0.000 0.939 200 S HN 0.298 nan 8.310 nan 0.000 0.513 201 T N 2.214 116.732 114.554 -0.060 0.000 2.896 201 T HA 0.029 4.379 4.350 0.000 0.000 0.238 201 T C 0.597 175.262 174.700 -0.057 0.000 1.045 201 T CA 0.650 62.711 62.100 -0.064 0.000 1.248 201 T CB -0.335 68.498 68.868 -0.058 0.000 0.955 201 T HN 0.609 nan 8.240 nan 0.000 0.416 202 T N 3.538 118.065 114.554 -0.046 0.000 2.871 202 T HA 0.090 4.440 4.350 0.000 0.000 0.296 202 T C 0.718 175.397 174.700 -0.036 0.000 0.998 202 T CA 0.398 62.476 62.100 -0.036 0.000 1.162 202 T CB -0.150 68.704 68.868 -0.024 0.000 0.947 202 T HN 0.514 nan 8.240 nan 0.000 0.536 203 N N 0.737 119.417 118.700 -0.032 0.000 2.741 203 N HA -0.150 4.590 4.740 0.000 0.000 0.251 203 N C 0.156 175.656 175.510 -0.018 0.000 1.112 203 N CA 1.449 54.485 53.050 -0.024 0.000 0.750 203 N CB -1.040 37.438 38.487 -0.015 0.000 1.119 203 N HN 0.953 nan 8.380 nan 0.000 0.561 204 G N -3.200 105.582 108.800 -0.029 0.000 3.086 204 G HA2 0.568 4.528 3.960 0.000 0.000 0.282 204 G HA3 0.568 4.528 3.960 0.000 0.000 0.282 204 G C 0.977 175.857 174.900 -0.035 0.000 1.343 204 G CA -0.040 45.060 45.100 -0.000 0.000 0.895 204 G HN 0.282 nan 8.290 nan 0.000 0.557 205 G N -0.939 107.875 108.800 0.022 0.000 2.479 205 G HA2 -0.030 3.930 3.960 0.000 0.000 0.220 205 G HA3 -0.030 3.930 3.960 0.000 0.000 0.220 205 G C 1.170 176.016 174.900 -0.091 0.000 1.115 205 G CA 0.978 46.011 45.100 -0.112 0.000 0.757 205 G HN 0.407 nan 8.290 nan 0.000 0.560 206 Q N -0.458 119.290 119.800 -0.087 0.000 2.204 206 Q HA 0.270 4.610 4.340 0.000 0.000 0.209 206 Q C 1.672 177.604 176.000 -0.113 0.000 0.861 206 Q CA -0.114 55.586 55.803 -0.172 0.000 0.971 206 Q CB 0.698 29.244 28.738 -0.321 0.000 1.095 206 Q HN 0.628 nan 8.270 nan 0.000 0.486 207 E N 0.456 120.599 120.200 -0.096 0.000 2.106 207 E HA -0.077 4.273 4.350 0.000 0.000 0.192 207 E C -0.034 176.502 176.600 -0.106 0.000 0.984 207 E CA 0.775 57.121 56.400 -0.091 0.000 0.806 207 E CB 0.432 30.075 29.700 -0.095 0.000 0.750 207 E HN 0.154 nan 8.360 nan 0.000 0.458 208 R N -0.902 119.511 120.500 -0.145 0.000 2.836 208 R HA 0.468 4.808 4.340 0.000 0.000 0.269 208 R C -1.045 175.035 176.300 -0.366 0.000 1.010 208 R CA -0.733 55.198 56.100 -0.282 0.000 0.930 208 R CB 2.018 32.130 30.300 -0.314 0.000 1.218 208 R HN -0.177 nan 8.270 nan 0.000 0.473 209 K N 0.533 120.542 120.400 -0.652 0.000 2.433 209 K HA 0.437 4.757 4.320 0.000 0.000 0.252 209 K C -1.160 175.103 176.600 -0.561 0.000 1.015 209 K CA -0.724 55.184 56.287 -0.631 0.000 0.860 209 K CB 1.593 33.759 32.500 -0.557 0.000 1.359 209 K HN 0.238 nan 8.250 nan 0.000 0.452 210 F N 1.131 121.015 119.950 -0.110 0.000 2.410 210 F HA 0.151 4.678 4.527 0.000 0.000 0.348 210 F C 0.468 176.336 175.800 0.114 0.000 1.106 210 F CA -0.926 57.064 58.000 -0.016 0.000 1.163 210 F CB 0.985 39.953 39.000 -0.054 0.000 1.129 210 F HN 0.007 nan 8.300 nan 0.000 0.516 211 V N 3.772 123.901 119.914 0.358 0.000 2.493 211 V HA 0.222 4.342 4.120 0.000 0.000 0.292 211 V C 0.934 176.936 176.094 -0.153 0.000 1.016 211 V CA 1.218 63.647 62.300 0.214 0.000 1.097 211 V CB 0.117 32.040 31.823 0.166 0.000 0.947 211 V HN 1.111 nan 8.190 nan 0.000 0.479 212 G N 3.295 111.610 108.800 -0.807 0.000 2.195 212 G HA2 0.146 4.106 3.960 0.000 0.000 0.246 212 G HA3 0.146 4.106 3.960 0.000 0.000 0.246 212 G C 0.784 175.162 174.900 -0.870 0.000 0.984 212 G CA -0.086 44.273 45.100 -1.236 0.000 0.633 212 G HN 2.421 nan 8.290 nan 0.000 0.525 213 G N -1.394 107.188 108.800 -0.363 0.000 2.650 213 G HA2 0.363 4.323 3.960 0.000 0.000 0.686 213 G HA3 0.363 4.323 3.960 0.000 0.000 0.686 213 G C 0.834 175.749 174.900 0.024 0.000 1.205 213 G CA 0.855 45.943 45.100 -0.021 0.000 0.781 213 G HN 1.878 nan 8.290 nan 0.000 0.648 214 S N -0.032 115.736 115.700 0.114 0.000 2.453 214 S HA 0.119 4.589 4.470 0.000 0.000 0.231 214 S C 2.544 177.133 174.600 -0.019 0.000 1.005 214 S CA 1.651 59.914 58.200 0.105 0.000 0.949 214 S CB -0.087 63.235 63.200 0.203 0.000 0.774 214 S HN 2.184 nan 8.310 nan 0.000 0.510 215 G N 1.438 110.238 108.800 0.001 0.000 2.462 215 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 215 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 215 G C 1.446 176.317 174.900 -0.047 0.000 1.121 215 G CA 0.680 45.783 45.100 0.005 0.000 0.758 215 G HN 0.643 nan 8.290 nan 0.000 0.559 216 Q N -0.211 119.526 119.800 -0.104 0.000 2.226 216 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 216 Q C 2.721 178.627 176.000 -0.158 0.000 0.975 216 Q CA 0.926 56.648 55.803 -0.135 0.000 0.866 216 Q CB -0.158 28.475 28.738 -0.175 0.000 0.915 216 Q HN 0.438 nan 8.270 nan 0.000 0.440 217 V N 0.215 120.008 119.914 -0.201 0.000 2.237 217 V HA -0.281 3.839 4.120 0.000 0.000 0.245 217 V C 2.125 178.155 176.094 -0.106 0.000 1.046 217 V CA 2.134 64.315 62.300 -0.198 0.000 1.007 217 V CB -0.598 31.090 31.823 -0.225 0.000 0.638 217 V HN 0.291 nan 8.190 nan 0.000 0.445 218 S N -0.729 114.934 115.700 -0.063 0.000 2.383 218 S HA -0.186 4.284 4.470 0.000 0.000 0.227 218 S C 1.921 176.501 174.600 -0.033 0.000 1.026 218 S CA 1.416 59.598 58.200 -0.030 0.000 0.981 218 S CB -0.252 62.952 63.200 0.007 0.000 0.818 218 S HN 0.680 nan 8.310 nan 0.000 0.472 219 E N 0.945 121.124 120.200 -0.036 0.000 2.072 219 E HA -0.064 4.286 4.350 0.000 0.000 0.191 219 E C 2.333 178.904 176.600 -0.049 0.000 0.985 219 E CA 0.795 57.175 56.400 -0.033 0.000 0.801 219 E CB -0.049 29.632 29.700 -0.032 0.000 0.750 219 E HN 0.345 nan 8.360 nan 0.000 0.452 220 R N 0.188 120.648 120.500 -0.067 0.000 2.115 220 R HA -0.008 4.332 4.340 0.000 0.000 0.226 220 R C 2.285 178.545 176.300 -0.065 0.000 1.100 220 R CA 0.739 56.798 56.100 -0.069 0.000 0.980 220 R CB -0.109 30.140 30.300 -0.085 0.000 0.875 220 R HN 0.210 nan 8.270 nan 0.000 0.445 221 I N 0.598 121.129 120.570 -0.066 0.000 2.315 221 I HA -0.265 3.905 4.170 0.000 0.000 0.248 221 I C 2.635 178.706 176.117 -0.076 0.000 1.117 221 I CA 1.076 62.336 61.300 -0.068 0.000 1.404 221 I CB -0.161 37.804 38.000 -0.058 0.000 1.071 221 I HN 0.189 nan 8.210 nan 0.000 0.419 222 M N 0.858 120.421 119.600 -0.061 0.000 2.149 222 M HA -0.255 4.225 4.480 0.000 0.000 0.261 222 M C 1.641 177.903 176.300 -0.063 0.000 1.064 222 M CA 1.961 57.225 55.300 -0.059 0.000 1.102 222 M CB -0.203 32.374 32.600 -0.038 0.000 1.369 222 M HN 0.147 nan 8.290 nan 0.000 0.408 223 D N 0.691 121.058 120.400 -0.056 0.000 2.104 223 D HA -0.158 4.482 4.640 0.000 0.000 0.194 223 D C 2.036 178.299 176.300 -0.062 0.000 0.994 223 D CA 1.484 55.454 54.000 -0.050 0.000 0.830 223 D CB -0.494 40.280 40.800 -0.043 0.000 0.959 223 D HN 0.430 nan 8.370 nan 0.000 0.452 224 L N 0.059 121.235 121.223 -0.078 0.000 2.083 224 L HA -0.108 4.232 4.340 0.000 0.000 0.209 224 L C 2.428 179.186 176.870 -0.188 0.000 1.083 224 L CA 0.671 55.451 54.840 -0.100 0.000 0.752 224 L CB -0.265 41.739 42.059 -0.092 0.000 0.899 224 L HN 0.022 nan 8.230 nan 0.000 0.433 225 L N -1.117 119.977 121.223 -0.214 0.000 2.341 225 L HA 0.114 4.454 4.340 0.000 0.000 0.214 225 L C 1.770 178.550 176.870 -0.151 0.000 1.115 225 L CA 0.457 55.128 54.840 -0.282 0.000 0.820 225 L CB -0.788 41.136 42.059 -0.224 0.000 0.944 225 L HN 0.436 nan 8.230 nan 0.000 0.452 226 G N 1.805 110.549 108.800 -0.093 0.000 2.629 226 G HA2 -0.470 3.490 3.960 0.000 0.000 0.313 226 G HA3 -0.470 3.490 3.960 0.000 0.000 0.313 226 G C 0.771 175.650 174.900 -0.035 0.000 1.217 226 G CA 0.556 45.626 45.100 -0.050 0.000 0.994 226 G HN 0.507 nan 8.290 nan 0.000 0.549 227 D N 1.167 121.557 120.400 -0.016 0.000 2.350 227 D HA -0.058 4.582 4.640 0.000 0.000 0.216 227 D C 2.162 178.464 176.300 0.003 0.000 0.968 227 D CA 1.194 55.194 54.000 0.000 0.000 0.894 227 D CB -0.326 40.483 40.800 0.014 0.000 0.909 227 D HN 0.645 nan 8.370 nan 0.000 0.520 228 R N 0.067 120.558 120.500 -0.015 0.000 2.189 228 R HA 0.069 4.409 4.340 0.000 0.000 0.223 228 R C 0.495 176.772 176.300 -0.038 0.000 1.092 228 R CA 0.240 56.331 56.100 -0.015 0.000 0.989 228 R CB 0.227 30.509 30.300 -0.030 0.000 0.876 228 R HN 0.070 nan 8.270 nan 0.000 0.457 229 V N 3.053 122.940 119.914 -0.045 0.000 2.406 229 V HA 0.103 4.223 4.120 0.000 0.000 0.272 229 V C -0.084 175.986 176.094 -0.041 0.000 1.043 229 V CA -0.329 61.940 62.300 -0.052 0.000 0.915 229 V CB 1.288 33.081 31.823 -0.049 0.000 0.988 229 V HN 0.055 nan 8.190 nan 0.000 0.466 230 K N 6.632 126.995 120.400 -0.062 0.000 2.334 230 K HA 0.531 4.851 4.320 0.000 0.000 0.265 230 K C -0.678 175.892 176.600 -0.049 0.000 1.039 230 K CA -0.329 55.933 56.287 -0.042 0.000 0.920 230 K CB 1.843 34.309 32.500 -0.056 0.000 1.160 230 K HN 0.494 nan 8.250 nan 0.000 0.451 231 L N 1.582 122.788 121.223 -0.028 0.000 2.439 231 L HA 0.164 4.504 4.340 0.000 0.000 0.261 231 L C 0.737 177.588 176.870 -0.031 0.000 1.153 231 L CA -0.190 54.630 54.840 -0.034 0.000 0.808 231 L CB 0.212 42.260 42.059 -0.019 0.000 1.126 231 L HN 0.693 nan 8.230 nan 0.000 0.460 232 E N 0.540 120.709 120.200 -0.051 0.000 2.389 232 E HA -0.231 4.119 4.350 0.000 0.000 0.243 232 E C -0.500 176.077 176.600 -0.039 0.000 1.154 232 E CA 0.291 56.661 56.400 -0.049 0.000 0.723 232 E CB -0.857 28.832 29.700 -0.019 0.000 1.261 232 E HN 0.374 nan 8.360 nan 0.000 0.390 233 R N 0.191 120.652 120.500 -0.065 0.000 2.724 233 R HA 0.244 4.585 4.340 0.000 0.000 0.284 233 R C -2.712 173.537 176.300 -0.086 0.000 1.481 233 R CA -1.953 54.123 56.100 -0.040 0.000 1.652 233 R CB 0.624 30.900 30.300 -0.039 0.000 1.175 233 R HN -0.015 nan 8.270 nan 0.000 0.613 234 P HA 0.016 nan 4.420 nan 0.000 0.271 234 P C -0.291 177.001 177.300 -0.013 0.000 1.226 234 P CA -0.163 62.861 63.100 -0.127 0.000 0.765 234 P CB 0.924 32.564 31.700 -0.099 0.000 0.835 235 V N 5.619 125.526 119.914 -0.012 0.000 2.555 235 V HA 0.050 4.170 4.120 0.000 0.000 0.286 235 V C 1.723 177.850 176.094 0.055 0.000 1.044 235 V CA 0.443 62.755 62.300 0.020 0.000 1.026 235 V CB 0.314 32.133 31.823 -0.008 0.000 0.981 235 V HN 0.539 nan 8.190 nan 0.000 0.480 236 I N 1.838 122.454 120.570 0.077 0.000 4.323 236 I HA 0.445 4.615 4.170 0.000 0.000 0.328 236 I C -0.005 176.205 176.117 0.156 0.000 1.310 236 I CA 0.118 61.488 61.300 0.117 0.000 1.186 236 I CB 0.613 38.667 38.000 0.091 0.000 1.130 236 I HN 0.496 nan 8.210 nan 0.000 0.411 237 Y N 1.892 122.140 120.300 -0.087 0.000 2.436 237 Y HA 0.680 5.230 4.550 -0.000 0.000 0.327 237 Y C -1.853 173.962 175.900 -0.142 0.000 1.138 237 Y CA -1.572 56.453 58.100 -0.124 0.000 1.042 237 Y CB 1.639 40.050 38.460 -0.082 0.000 1.302 237 Y HN -0.018 nan 8.280 nan 0.000 0.439 238 I N 5.746 125.901 120.570 -0.692 0.000 2.447 238 I HA 0.299 4.469 4.170 0.000 0.000 0.287 238 I C -1.338 174.391 176.117 -0.645 0.000 1.023 238 I CA -0.705 60.276 61.300 -0.532 0.000 1.083 238 I CB 1.821 39.657 38.000 -0.272 0.000 1.245 238 I HN 0.518 nan 8.210 nan 0.000 0.434 239 D N 5.978 126.058 120.400 -0.532 0.000 2.425 239 D HA 0.276 4.916 4.640 0.000 0.000 0.240 239 D C -0.230 175.994 176.300 -0.126 0.000 1.080 239 D CA -0.182 53.605 54.000 -0.355 0.000 0.836 239 D CB 1.593 42.226 40.800 -0.278 0.000 1.125 239 D HN 0.495 nan 8.370 nan 0.000 0.525 240 Q N 1.764 121.530 119.800 -0.057 0.000 2.172 240 Q HA 0.077 4.417 4.340 0.000 0.000 0.217 240 Q C 1.156 177.150 176.000 -0.010 0.000 0.832 240 Q CA 0.008 55.797 55.803 -0.023 0.000 1.010 240 Q CB 0.844 29.583 28.738 0.002 0.000 1.133 240 Q HN 0.579 nan 8.270 nan 0.000 0.489 241 T N -2.590 111.963 114.554 -0.003 0.000 3.043 241 T HA 0.100 4.450 4.350 0.000 0.000 0.263 241 T C 1.026 175.728 174.700 0.003 0.000 1.094 241 T CA 0.286 62.392 62.100 0.010 0.000 1.127 241 T CB 0.328 69.212 68.868 0.027 0.000 0.905 241 T HN 0.035 nan 8.240 nan 0.000 0.490 242 R N 0.339 120.837 120.500 -0.004 0.000 2.719 242 R HA 0.456 4.796 4.340 0.000 0.000 0.233 242 R C 1.659 177.946 176.300 -0.021 0.000 1.257 242 R CA -0.643 55.453 56.100 -0.008 0.000 1.109 242 R CB 0.610 30.908 30.300 -0.003 0.000 1.447 242 R HN 0.123 nan 8.270 nan 0.000 0.537 243 E N 0.583 120.770 120.200 -0.023 0.000 2.058 243 E HA -0.162 4.188 4.350 0.000 0.000 0.194 243 E C -0.350 176.216 176.600 -0.057 0.000 0.997 243 E CA 1.207 57.586 56.400 -0.035 0.000 0.801 243 E CB 0.157 29.840 29.700 -0.027 0.000 0.746 243 E HN 0.305 nan 8.360 nan 0.000 0.450 244 N N 0.227 118.898 118.700 -0.049 0.000 2.456 244 N HA 0.175 4.915 4.740 0.000 0.000 0.296 244 N C -0.876 174.604 175.510 -0.051 0.000 1.102 244 N CA -0.374 52.639 53.050 -0.061 0.000 0.924 244 N CB 2.058 40.520 38.487 -0.041 0.000 1.186 244 N HN -0.153 nan 8.380 nan 0.000 0.492 245 V N 2.050 121.927 119.914 -0.061 0.000 2.572 245 V HA 0.163 4.283 4.120 0.000 0.000 0.291 245 V C 0.509 176.591 176.094 -0.020 0.000 1.039 245 V CA -0.273 62.001 62.300 -0.043 0.000 1.055 245 V CB 0.185 31.985 31.823 -0.039 0.000 0.969 245 V HN 0.377 nan 8.190 nan 0.000 0.482 246 L N 5.511 126.717 121.223 -0.030 0.000 2.296 246 L HA 0.573 4.913 4.340 0.000 0.000 0.286 246 L C -0.586 176.272 176.870 -0.021 0.000 1.023 246 L CA -0.487 54.352 54.840 -0.002 0.000 0.812 246 L CB 1.817 43.885 42.059 0.015 0.000 1.223 246 L HN 0.383 nan 8.230 nan 0.000 0.421 247 V N 2.911 122.857 119.914 0.054 0.000 2.444 247 V HA 0.353 4.473 4.120 0.000 0.000 0.294 247 V C -0.229 175.961 176.094 0.159 0.000 1.022 247 V CA -0.642 61.695 62.300 0.063 0.000 0.850 247 V CB 1.698 33.559 31.823 0.062 0.000 0.992 247 V HN 0.720 nan 8.190 nan 0.000 0.426 248 E N 2.950 123.242 120.200 0.153 0.000 2.191 248 E HA 0.659 5.009 4.350 0.000 0.000 0.274 248 E C -0.245 176.445 176.600 0.150 0.000 0.948 248 E CA -0.462 56.045 56.400 0.179 0.000 0.802 248 E CB 1.807 31.629 29.700 0.203 0.000 1.137 248 E HN 0.838 nan 8.360 nan 0.000 0.397 249 T N 0.956 115.606 114.554 0.159 0.000 2.948 249 T HA 0.205 4.555 4.350 0.000 0.000 0.285 249 T C 0.916 175.688 174.700 0.121 0.000 1.019 249 T CA -0.850 61.327 62.100 0.129 0.000 1.013 249 T CB 1.085 70.046 68.868 0.154 0.000 1.117 249 T HN 0.428 nan 8.240 nan 0.000 0.533 250 L N 1.524 122.812 121.223 0.107 0.000 2.131 250 L HA 0.022 4.362 4.340 0.000 0.000 0.210 250 L C 1.823 178.797 176.870 0.174 0.000 1.092 250 L CA 2.029 56.943 54.840 0.124 0.000 0.759 250 L CB -1.194 40.924 42.059 0.100 0.000 0.903 250 L HN 0.931 nan 8.230 nan 0.000 0.435 251 N N -2.778 116.003 118.700 0.134 0.000 2.421 251 N HA -0.065 4.675 4.740 0.000 0.000 0.201 251 N C 0.338 175.955 175.510 0.179 0.000 1.198 251 N CA 0.361 53.469 53.050 0.097 0.000 0.838 251 N CB -0.387 38.131 38.487 0.051 0.000 1.011 251 N HN 0.500 nan 8.380 nan 0.000 0.463 252 H N -2.512 116.572 119.070 0.022 0.000 3.636 252 H HA -0.153 4.403 4.556 0.000 0.000 0.179 252 H C -0.749 174.581 175.328 0.002 0.000 0.968 252 H CA 0.464 56.515 56.048 0.005 0.000 1.220 252 H CB -1.177 28.579 29.762 -0.010 0.000 1.023 252 H HN 0.568 nan 8.280 nan 0.000 0.366 253 E N 0.782 121.057 120.200 0.126 0.000 2.366 253 E HA 0.322 4.672 4.350 0.000 0.000 0.266 253 E C 0.030 176.626 176.600 -0.007 0.000 1.051 253 E CA -0.193 56.219 56.400 0.020 0.000 0.884 253 E CB 0.972 30.709 29.700 0.062 0.000 1.006 253 E HN 0.053 nan 8.360 nan 0.000 0.417 254 M N 2.999 122.490 119.600 -0.180 0.000 2.311 254 M HA 0.331 4.811 4.480 0.000 0.000 0.325 254 M C -2.007 174.093 176.300 -0.333 0.000 1.061 254 M CA -0.415 54.816 55.300 -0.114 0.000 0.957 254 M CB 0.902 33.465 32.600 -0.063 0.000 1.646 254 M HN 0.358 nan 8.290 nan 0.000 0.434 255 Y N 1.843 122.152 120.300 0.014 0.000 2.409 255 Y HA 0.555 5.105 4.550 0.000 0.000 0.343 255 Y C -0.355 175.546 175.900 0.001 0.000 0.973 255 Y CA -0.657 57.448 58.100 0.008 0.000 1.064 255 Y CB 1.707 40.171 38.460 0.008 0.000 1.207 255 Y HN 0.581 nan 8.280 nan 0.000 0.452 256 E N 1.876 122.146 120.200 0.116 0.000 2.171 256 E HA 0.828 5.178 4.350 0.000 0.000 0.271 256 E C -1.300 175.338 176.600 0.062 0.000 0.916 256 E CA -0.666 55.770 56.400 0.061 0.000 0.774 256 E CB 1.258 30.970 29.700 0.020 0.000 1.128 256 E HN 0.759 nan 8.360 nan 0.000 0.403 257 A N 3.339 126.179 122.820 0.032 0.000 2.594 257 A HA 0.359 4.679 4.320 0.000 0.000 0.291 257 A C -0.024 177.531 177.584 -0.049 0.000 1.105 257 A CA -0.648 51.401 52.037 0.020 0.000 0.694 257 A CB 1.463 20.492 19.000 0.050 0.000 1.291 257 A HN 0.669 nan 8.150 nan 0.000 0.410 258 K N -0.733 119.621 120.400 -0.078 0.000 2.116 258 K HA 0.103 4.423 4.320 0.000 0.000 0.203 258 K C -0.665 175.585 176.600 -0.584 0.000 1.052 258 K CA 1.461 57.566 56.287 -0.303 0.000 0.952 258 K CB -0.055 32.308 32.500 -0.228 0.000 0.729 258 K HN 0.615 nan 8.250 nan 0.000 0.446 259 Y N -1.161 119.159 120.300 0.034 0.000 2.615 259 Y HA 0.400 4.950 4.550 0.000 0.000 0.341 259 Y C -0.648 175.277 175.900 0.042 0.000 1.089 259 Y CA -1.307 56.829 58.100 0.061 0.000 1.049 259 Y CB 1.863 40.354 38.460 0.053 0.000 1.296 259 Y HN -0.422 nan 8.280 nan 0.000 0.470 260 V N 3.095 123.149 119.914 0.232 0.000 2.656 260 V HA 0.473 4.593 4.120 0.000 0.000 0.307 260 V C -0.644 175.500 176.094 0.084 0.000 1.051 260 V CA -0.860 61.505 62.300 0.107 0.000 0.893 260 V CB 2.095 33.947 31.823 0.049 0.000 0.999 260 V HN 0.548 nan 8.190 nan 0.000 0.426 261 I N 2.851 123.442 120.570 0.034 0.000 2.339 261 I HA 0.338 4.508 4.170 0.000 0.000 0.290 261 I C 0.314 176.423 176.117 -0.013 0.000 0.994 261 I CA -0.124 61.177 61.300 0.001 0.000 1.191 261 I CB 1.877 39.884 38.000 0.012 0.000 1.343 261 I HN 0.605 nan 8.210 nan 0.000 0.458 262 S N 5.508 121.172 115.700 -0.061 0.000 2.399 262 S HA 0.517 4.987 4.470 0.000 0.000 0.301 262 S C 0.393 175.082 174.600 0.149 0.000 1.093 262 S CA -0.485 57.754 58.200 0.065 0.000 1.077 262 S CB 0.484 63.768 63.200 0.140 0.000 0.980 262 S HN 0.708 nan 8.310 nan 0.000 0.494 263 A N 6.038 128.930 122.820 0.121 0.000 2.965 263 A HA 0.481 4.801 4.320 0.000 0.000 0.304 263 A C 0.281 177.945 177.584 0.133 0.000 1.214 263 A CA -0.695 51.417 52.037 0.125 0.000 0.977 263 A CB -0.569 18.481 19.000 0.082 0.000 1.127 263 A HN 0.908 nan 8.150 nan 0.000 0.572 264 I N -4.031 116.637 120.570 0.164 0.000 2.797 264 I HA 0.683 4.853 4.170 0.000 0.000 0.307 264 I C -2.938 173.276 176.117 0.161 0.000 1.033 264 I CA -3.144 58.250 61.300 0.155 0.000 1.071 264 I CB 1.616 39.710 38.000 0.157 0.000 1.255 264 I HN -0.152 nan 8.210 nan 0.000 0.445 265 P HA 0.119 nan 4.420 nan 0.000 0.264 265 P C -2.171 175.181 177.300 0.087 0.000 1.183 265 P CA -0.602 62.566 63.100 0.112 0.000 0.763 265 P CB -0.037 31.716 31.700 0.089 0.000 0.807 266 P HA -0.226 nan 4.420 nan 0.000 0.216 266 P C 1.618 178.898 177.300 -0.033 0.000 1.157 266 P CA 1.876 64.976 63.100 -0.001 0.000 0.880 266 P CB -0.278 31.387 31.700 -0.058 0.000 0.791 267 T N -1.320 113.190 114.554 -0.073 0.000 2.881 267 T HA -0.070 4.280 4.350 0.000 0.000 0.270 267 T C 1.542 176.232 174.700 -0.017 0.000 1.068 267 T CA 0.754 62.802 62.100 -0.087 0.000 1.131 267 T CB -0.813 67.969 68.868 -0.144 0.000 0.871 267 T HN -0.038 nan 8.240 nan 0.000 0.479 268 L N 0.362 121.605 121.223 0.033 0.000 2.456 268 L HA 0.113 4.453 4.340 0.000 0.000 0.224 268 L C 2.824 179.769 176.870 0.124 0.000 1.148 268 L CA 0.773 55.662 54.840 0.082 0.000 0.825 268 L CB -0.768 41.365 42.059 0.124 0.000 0.937 268 L HN 0.352 nan 8.230 nan 0.000 0.450 269 G N -0.131 108.752 108.800 0.139 0.000 2.479 269 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 269 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 269 G C 1.598 176.636 174.900 0.231 0.000 1.115 269 G CA 0.267 45.508 45.100 0.235 0.000 0.757 269 G HN 0.154 nan 8.290 nan 0.000 0.560 270 M N 0.344 120.008 119.600 0.107 0.000 2.358 270 M HA 0.009 4.489 4.480 0.000 0.000 0.264 270 M C 2.090 178.407 176.300 0.028 0.000 1.064 270 M CA 0.978 56.309 55.300 0.053 0.000 1.093 270 M CB -0.485 32.108 32.600 -0.011 0.000 1.401 270 M HN 0.238 nan 8.290 nan 0.000 0.440 271 K N 0.079 120.520 120.400 0.067 0.000 2.486 271 K HA 0.140 4.460 4.320 0.000 0.000 0.194 271 K C 0.373 177.028 176.600 0.092 0.000 1.033 271 K CA 0.435 56.772 56.287 0.083 0.000 1.004 271 K CB 0.132 32.715 32.500 0.139 0.000 0.798 271 K HN 0.322 nan 8.250 nan 0.000 0.495 272 I N 1.198 121.785 120.570 0.029 0.000 2.377 272 I HA 0.126 4.296 4.170 0.000 0.000 0.293 272 I C 0.141 176.121 176.117 -0.228 0.000 0.987 272 I CA -0.749 60.477 61.300 -0.122 0.000 1.185 272 I CB 1.314 39.090 38.000 -0.373 0.000 1.341 272 I HN 0.040 nan 8.210 nan 0.000 0.455 273 H N 6.014 124.981 119.070 -0.171 0.000 2.527 273 H HA 0.351 4.907 4.556 -0.000 0.000 0.321 273 H C -1.107 174.121 175.328 -0.167 0.000 1.087 273 H CA -0.218 55.825 56.048 -0.008 0.000 1.337 273 H CB 1.171 31.019 29.762 0.143 0.000 1.440 273 H HN 0.326 nan 8.280 nan 0.000 0.490 274 F N 1.870 121.919 119.950 0.166 0.000 2.469 274 F HA 0.175 4.702 4.527 -0.000 0.000 0.332 274 F C 0.565 176.401 175.800 0.059 0.000 1.103 274 F CA -0.738 57.289 58.000 0.044 0.000 0.979 274 F CB 1.419 40.434 39.000 0.026 0.000 1.137 274 F HN 0.472 nan 8.300 nan 0.000 0.463 275 N N 4.197 122.974 118.700 0.128 0.000 2.461 275 N HA 0.423 5.163 4.740 0.000 0.000 0.284 275 N C -3.038 172.511 175.510 0.065 0.000 1.049 275 N CA -2.339 50.779 53.050 0.113 0.000 0.889 275 N CB 2.173 40.745 38.487 0.142 0.000 1.365 275 N HN 0.066 nan 8.380 nan 0.000 0.499 276 P HA 0.310 nan 4.420 nan 0.000 0.274 276 P C -2.650 174.720 177.300 0.118 0.000 1.260 276 P CA -1.002 62.151 63.100 0.088 0.000 0.793 276 P CB -0.419 31.313 31.700 0.054 0.000 1.048 277 P HA 0.072 nan 4.420 nan 0.000 0.268 277 P C 0.096 177.407 177.300 0.018 0.000 1.208 277 P CA 0.293 63.450 63.100 0.096 0.000 0.777 277 P CB 0.152 31.891 31.700 0.065 0.000 0.875 278 L N 3.687 124.874 121.223 -0.060 0.000 2.499 278 L HA 0.102 4.442 4.340 0.000 0.000 0.281 278 L C -1.622 175.194 176.870 -0.090 0.000 1.234 278 L CA -1.500 53.238 54.840 -0.170 0.000 0.839 278 L CB -0.739 41.136 42.059 -0.306 0.000 1.104 278 L HN 0.303 nan 8.230 nan 0.000 0.500 279 P HA -0.065 nan 4.420 nan 0.000 0.268 279 P C 0.642 177.910 177.300 -0.054 0.000 1.208 279 P CA -0.167 62.898 63.100 -0.057 0.000 0.777 279 P CB 0.458 32.124 31.700 -0.058 0.000 0.875 280 M N 2.019 121.599 119.600 -0.032 0.000 2.089 280 M HA -0.223 4.257 4.480 0.000 0.000 0.257 280 M C 1.175 177.481 176.300 0.009 0.000 1.071 280 M CA 2.326 57.618 55.300 -0.014 0.000 1.096 280 M CB -0.423 32.172 32.600 -0.009 0.000 1.330 280 M HN 0.147 nan 8.290 nan 0.000 0.403 281 M N -0.049 119.552 119.600 0.001 0.000 2.086 281 M HA -0.164 4.316 4.480 0.000 0.000 0.261 281 M C 2.349 178.689 176.300 0.067 0.000 1.067 281 M CA 1.888 57.225 55.300 0.063 0.000 1.116 281 M CB -1.504 31.076 32.600 -0.032 0.000 1.348 281 M HN 0.446 nan 8.290 nan 0.000 0.407 282 R N 0.264 120.731 120.500 -0.054 0.000 2.092 282 R HA -0.170 4.170 4.340 0.000 0.000 0.231 282 R C 2.013 178.226 176.300 -0.145 0.000 1.119 282 R CA 1.738 57.757 56.100 -0.136 0.000 0.970 282 R CB -0.235 29.933 30.300 -0.220 0.000 0.864 282 R HN 0.350 nan 8.270 nan 0.000 0.440 283 N N 0.427 119.059 118.700 -0.112 0.000 2.061 283 N HA -0.226 4.514 4.740 0.000 0.000 0.193 283 N C 1.594 177.039 175.510 -0.109 0.000 1.030 283 N CA 1.915 54.905 53.050 -0.099 0.000 0.856 283 N CB 0.024 38.475 38.487 -0.060 0.000 1.023 283 N HN 0.351 nan 8.380 nan 0.000 0.424 284 Q N -1.079 118.663 119.800 -0.095 0.000 2.163 284 Q HA -0.046 4.294 4.340 0.000 0.000 0.198 284 Q C 1.977 177.720 176.000 -0.428 0.000 0.954 284 Q CA 0.607 56.300 55.803 -0.184 0.000 0.851 284 Q CB -0.121 28.587 28.738 -0.051 0.000 0.928 284 Q HN 0.493 nan 8.270 nan 0.000 0.459 285 M N 1.672 121.016 119.600 -0.427 0.000 2.106 285 M HA -0.176 4.304 4.480 0.000 0.000 0.259 285 M C 2.013 178.070 176.300 -0.406 0.000 1.068 285 M CA 1.687 56.671 55.300 -0.527 0.000 1.100 285 M CB -0.489 31.981 32.600 -0.216 0.000 1.351 285 M HN 0.305 nan 8.290 nan 0.000 0.404 286 I N -1.623 118.776 120.570 -0.284 0.000 3.334 286 I HA -0.075 4.095 4.170 0.000 0.000 0.282 286 I C 1.473 177.455 176.117 -0.225 0.000 1.313 286 I CA 1.383 62.546 61.300 -0.228 0.000 1.396 286 I CB -0.991 36.921 38.000 -0.146 0.000 1.054 286 I HN 0.315 nan 8.210 nan 0.000 0.495 287 T N -2.487 111.912 114.554 -0.258 0.000 3.069 287 T HA 0.290 4.640 4.350 0.000 0.000 0.252 287 T C 1.458 175.985 174.700 -0.288 0.000 1.053 287 T CA -0.227 61.734 62.100 -0.231 0.000 0.964 287 T CB -0.038 68.718 68.868 -0.186 0.000 1.005 287 T HN 0.418 nan 8.240 nan 0.000 0.532 288 R N 0.930 121.197 120.500 -0.389 0.000 2.508 288 R HA 0.321 4.661 4.340 0.000 0.000 0.300 288 R C -0.118 175.852 176.300 -0.549 0.000 0.970 288 R CA -0.009 55.831 56.100 -0.434 0.000 1.102 288 R CB 1.352 31.340 30.300 -0.520 0.000 1.246 288 R HN 0.427 nan 8.270 nan 0.000 0.539 289 V N -0.620 118.951 119.914 -0.571 0.000 2.383 289 V HA 0.463 4.583 4.120 0.000 0.000 0.261 289 V C -2.658 173.069 176.094 -0.611 0.000 0.987 289 V CA -2.357 59.490 62.300 -0.756 0.000 0.853 289 V CB 0.643 31.985 31.823 -0.802 0.000 1.095 289 V HN -0.110 nan 8.190 nan 0.000 0.461 290 P HA 0.484 nan 4.420 nan 0.000 0.276 290 P C -0.613 176.360 177.300 -0.544 0.000 1.252 290 P CA -0.326 62.433 63.100 -0.569 0.000 0.802 290 P CB 1.863 33.200 31.700 -0.606 0.000 1.035 291 L N 0.346 121.426 121.223 -0.238 0.000 2.352 291 L HA 0.580 4.920 4.340 0.000 0.000 0.269 291 L C 1.475 178.387 176.870 0.070 0.000 1.034 291 L CA -0.137 54.661 54.840 -0.071 0.000 0.806 291 L CB 0.512 42.566 42.059 -0.008 0.000 1.244 291 L HN 0.475 nan 8.230 nan 0.000 0.447 292 G N -0.156 108.717 108.800 0.121 0.000 2.611 292 G HA2 0.432 4.392 3.960 0.000 0.000 0.273 292 G HA3 0.432 4.392 3.960 0.000 0.000 0.273 292 G C -0.819 174.087 174.900 0.010 0.000 1.305 292 G CA -0.378 44.769 45.100 0.077 0.000 1.010 292 G HN 0.495 nan 8.290 nan 0.000 0.509 293 S N -1.350 114.328 115.700 -0.037 0.000 2.519 293 S HA 0.591 5.061 4.470 0.000 0.000 0.309 293 S C -1.009 173.582 174.600 -0.016 0.000 1.100 293 S CA -0.506 57.698 58.200 0.007 0.000 1.059 293 S CB 1.642 64.856 63.200 0.022 0.000 1.008 293 S HN 0.807 nan 8.310 nan 0.000 0.478 294 V N 4.825 124.784 119.914 0.074 0.000 3.000 294 V HA 0.571 4.691 4.120 0.000 0.000 0.300 294 V C -1.946 174.315 176.094 0.279 0.000 1.251 294 V CA -0.755 61.626 62.300 0.136 0.000 0.972 294 V CB 1.790 33.644 31.823 0.053 0.000 1.065 294 V HN 0.877 nan 8.190 nan 0.000 0.431 295 I N 5.343 126.085 120.570 0.287 0.000 2.362 295 I HA 0.512 4.682 4.170 0.000 0.000 0.289 295 I C -0.171 176.187 176.117 0.401 0.000 0.994 295 I CA -0.580 60.905 61.300 0.308 0.000 1.158 295 I CB 1.682 39.801 38.000 0.199 0.000 1.315 295 I HN 0.514 nan 8.210 nan 0.000 0.451 296 K N 5.935 126.604 120.400 0.448 0.000 2.227 296 K HA 0.563 4.883 4.320 0.000 0.000 0.280 296 K C -1.413 175.297 176.600 0.183 0.000 1.041 296 K CA -0.309 56.201 56.287 0.371 0.000 0.905 296 K CB 0.859 33.642 32.500 0.472 0.000 1.068 296 K HN 0.693 nan 8.250 nan 0.000 0.470 297 C N 5.305 124.672 119.300 0.111 0.000 2.441 297 C HA 0.578 5.038 4.460 0.000 0.000 0.318 297 C C -0.815 174.225 174.990 0.084 0.000 1.222 297 C CA -1.074 58.012 59.018 0.113 0.000 1.474 297 C CB 0.099 28.015 27.740 0.294 0.000 2.125 297 C HN 0.736 nan 8.230 nan 0.000 0.479 298 I N 2.939 123.526 120.570 0.028 0.000 2.439 298 I HA 0.422 4.592 4.170 0.000 0.000 0.285 298 I C -0.317 175.837 176.117 0.061 0.000 1.021 298 I CA -0.142 61.138 61.300 -0.033 0.000 1.091 298 I CB 1.474 39.403 38.000 -0.118 0.000 1.242 298 I HN 0.348 nan 8.210 nan 0.000 0.439 299 V N 6.692 126.639 119.914 0.055 0.000 2.394 299 V HA 0.382 4.502 4.120 0.000 0.000 0.282 299 V C -0.643 175.315 176.094 -0.227 0.000 1.031 299 V CA -0.677 61.670 62.300 0.078 0.000 0.881 299 V CB 0.859 32.773 31.823 0.151 0.000 0.982 299 V HN 0.406 nan 8.190 nan 0.000 0.451 300 Y N 4.110 124.374 120.300 -0.059 0.000 2.361 300 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 300 Y C -0.252 175.515 175.900 -0.221 0.000 1.101 300 Y CA -0.401 57.706 58.100 0.012 0.000 1.137 300 Y CB 1.349 39.908 38.460 0.166 0.000 1.207 300 Y HN 0.530 nan 8.280 nan 0.000 0.463 301 Y N -0.045 120.509 120.300 0.423 0.000 2.605 301 Y HA 0.288 4.838 4.550 0.000 0.000 0.343 301 Y C 1.141 177.191 175.900 0.250 0.000 1.036 301 Y CA -1.398 56.921 58.100 0.366 0.000 1.065 301 Y CB 1.873 40.651 38.460 0.530 0.000 1.288 301 Y HN 0.507 nan 8.280 nan 0.000 0.481 302 K N 0.389 121.006 120.400 0.362 0.000 2.057 302 K HA -0.062 4.258 4.320 0.000 0.000 0.207 302 K C -0.514 176.162 176.600 0.127 0.000 1.049 302 K CA 1.684 58.081 56.287 0.182 0.000 0.931 302 K CB 0.202 32.780 32.500 0.130 0.000 0.714 302 K HN 0.723 nan 8.250 nan 0.000 0.440 303 E N -0.756 119.537 120.200 0.155 0.000 2.408 303 E HA 0.208 4.558 4.350 0.000 0.000 0.275 303 E C -2.676 173.811 176.600 -0.187 0.000 0.935 303 E CA -2.332 54.067 56.400 -0.002 0.000 0.775 303 E CB 2.233 31.918 29.700 -0.025 0.000 1.277 303 E HN -0.039 nan 8.360 nan 0.000 0.455 304 P HA 0.048 nan 4.420 nan 0.000 0.230 304 P C 0.294 176.688 177.300 -1.509 0.000 1.791 304 P CA -0.056 62.118 63.100 -1.543 0.000 1.020 304 P CB -0.939 30.154 31.700 -1.011 0.000 1.977 305 F N 0.206 119.608 119.950 -0.913 0.000 2.250 305 F HA -0.117 4.410 4.527 0.000 0.000 0.301 305 F C 1.751 177.387 175.800 -0.273 0.000 1.077 305 F CA 0.005 57.754 58.000 -0.418 0.000 1.348 305 F CB -1.734 37.151 39.000 -0.192 0.000 1.040 305 F HN 0.136 nan 8.300 nan 0.000 0.509 306 W N 1.385 122.306 121.300 -0.631 0.000 2.374 306 W HA 0.006 4.666 4.660 0.000 0.000 0.288 306 W C 2.035 178.488 176.519 -0.109 0.000 1.218 306 W CA 0.959 58.146 57.345 -0.262 0.000 1.245 306 W CB -1.132 28.110 29.460 -0.363 0.000 1.126 306 W HN -0.130 nan 8.180 nan 0.000 0.545 307 R N 1.243 121.500 120.500 -0.405 0.000 2.120 307 R HA -0.085 4.255 4.340 0.000 0.000 0.234 307 R C 2.043 178.250 176.300 -0.154 0.000 1.123 307 R CA 1.728 57.701 56.100 -0.211 0.000 0.975 307 R CB -0.454 29.664 30.300 -0.303 0.000 0.866 307 R HN 0.305 nan 8.270 nan 0.000 0.446 308 K N 0.732 121.036 120.400 -0.159 0.000 2.283 308 K HA -0.096 4.224 4.320 0.000 0.000 0.202 308 K C 1.306 177.838 176.600 -0.114 0.000 1.048 308 K CA 0.961 57.185 56.287 -0.106 0.000 0.948 308 K CB 0.076 32.536 32.500 -0.067 0.000 0.742 308 K HN 0.149 nan 8.250 nan 0.000 0.458 309 K N 0.921 121.229 120.400 -0.154 0.000 2.410 309 K HA -0.016 4.304 4.320 0.000 0.000 0.200 309 K C -0.502 175.773 176.600 -0.541 0.000 1.023 309 K CA 0.070 56.166 56.287 -0.317 0.000 1.149 309 K CB 0.312 32.608 32.500 -0.338 0.000 0.859 309 K HN 0.007 nan 8.250 nan 0.000 0.514 310 D N 0.407 120.626 120.400 -0.301 0.000 2.800 310 D HA -0.209 4.431 4.640 0.000 0.000 0.232 310 D C -1.396 174.805 176.300 -0.165 0.000 1.137 310 D CA 0.897 54.774 54.000 -0.205 0.000 0.718 310 D CB -1.485 39.217 40.800 -0.164 0.000 1.084 310 D HN 0.347 nan 8.370 nan 0.000 0.432 311 Y N -0.863 119.468 120.300 0.051 0.000 2.352 311 Y HA 0.319 4.869 4.550 0.000 0.000 0.339 311 Y C 2.023 177.996 175.900 0.121 0.000 0.992 311 Y CA -0.940 57.192 58.100 0.053 0.000 1.100 311 Y CB 1.289 39.788 38.460 0.065 0.000 1.192 311 Y HN 0.248 nan 8.280 nan 0.000 0.458 312 C N -0.982 118.438 119.300 0.199 0.000 2.514 312 C HA 0.439 4.899 4.460 0.000 0.000 0.271 312 C C 1.733 176.796 174.990 0.121 0.000 1.399 312 C CA 0.578 59.689 59.018 0.154 0.000 1.765 312 C CB -0.923 26.834 27.740 0.029 0.000 1.893 312 C HN 1.228 nan 8.230 nan 0.000 0.531 313 G N -0.289 108.428 108.800 -0.139 0.000 2.231 313 G HA2 -0.131 3.829 3.960 0.000 0.000 0.206 313 G HA3 -0.131 3.829 3.960 0.000 0.000 0.206 313 G C 0.038 174.619 174.900 -0.533 0.000 0.996 313 G CA 0.171 44.884 45.100 -0.645 0.000 0.645 313 G HN 0.555 nan 8.290 nan 0.000 0.498 314 T N 2.326 116.662 114.554 -0.362 0.000 2.779 314 T HA 0.623 4.973 4.350 0.000 0.000 0.296 314 T C 0.272 174.757 174.700 -0.358 0.000 0.938 314 T CA 0.613 62.472 62.100 -0.401 0.000 1.119 314 T CB 0.784 69.475 68.868 -0.295 0.000 0.891 314 T HN 0.293 nan 8.240 nan 0.000 0.526 315 M N 4.045 123.406 119.600 -0.399 0.000 2.263 315 M HA 0.469 4.949 4.480 0.000 0.000 0.295 315 M C -0.895 175.373 176.300 -0.052 0.000 1.028 315 M CA -0.555 54.630 55.300 -0.191 0.000 0.921 315 M CB 2.216 34.683 32.600 -0.221 0.000 1.601 315 M HN 0.414 nan 8.290 nan 0.000 0.440 316 I N 4.864 125.561 120.570 0.211 0.000 2.306 316 I HA 0.393 4.563 4.170 0.000 0.000 0.288 316 I C -0.760 175.618 176.117 0.435 0.000 1.036 316 I CA -0.209 61.331 61.300 0.400 0.000 1.221 316 I CB 0.593 38.863 38.000 0.450 0.000 1.385 316 I HN 0.593 nan 8.210 nan 0.000 0.472 317 I N 5.276 126.054 120.570 0.347 0.000 2.359 317 I HA 0.287 4.457 4.170 0.000 0.000 0.284 317 I C -0.276 176.020 176.117 0.299 0.000 1.018 317 I CA -0.489 60.998 61.300 0.313 0.000 1.173 317 I CB 1.026 39.146 38.000 0.200 0.000 1.326 317 I HN 0.433 nan 8.210 nan 0.000 0.462 318 D N 4.648 125.232 120.400 0.308 0.000 2.253 318 D HA 0.706 5.346 4.640 0.000 0.000 0.249 318 D C 0.092 176.513 176.300 0.201 0.000 1.049 318 D CA 0.378 54.524 54.000 0.243 0.000 0.929 318 D CB 1.941 42.883 40.800 0.238 0.000 1.176 318 D HN 0.794 nan 8.370 nan 0.000 0.437 319 G N 2.081 110.977 108.800 0.161 0.000 2.528 319 G HA2 -0.086 3.874 3.960 0.000 0.000 0.681 319 G HA3 -0.086 3.874 3.960 0.000 0.000 0.681 319 G C 0.355 175.332 174.900 0.128 0.000 1.340 319 G CA -0.007 45.173 45.100 0.134 0.000 0.855 319 G HN 0.407 nan 8.290 nan 0.000 0.649 320 E N 0.327 120.597 120.200 0.116 0.000 2.204 320 E HA -0.023 4.327 4.350 0.000 0.000 0.194 320 E C 2.086 178.750 176.600 0.107 0.000 0.989 320 E CA 2.326 58.804 56.400 0.130 0.000 0.824 320 E CB 0.068 29.838 29.700 0.117 0.000 0.756 320 E HN 0.638 nan 8.360 nan 0.000 0.477 321 E N 0.373 120.627 120.200 0.089 0.000 2.152 321 E HA 0.078 4.428 4.350 0.000 0.000 0.192 321 E C 0.380 177.013 176.600 0.055 0.000 0.983 321 E CA 0.895 57.335 56.400 0.068 0.000 0.818 321 E CB -0.287 29.452 29.700 0.065 0.000 0.758 321 E HN 0.278 nan 8.360 nan 0.000 0.467 322 A N 2.505 125.369 122.820 0.072 0.000 2.451 322 A HA 0.185 4.505 4.320 0.000 0.000 0.266 322 A C -1.433 176.179 177.584 0.047 0.000 1.119 322 A CA -1.175 50.897 52.037 0.058 0.000 0.786 322 A CB 0.189 19.245 19.000 0.095 0.000 1.061 322 A HN -0.015 nan 8.150 nan 0.000 0.503 323 P HA -0.045 nan 4.420 nan 0.000 0.219 323 P C 0.258 177.592 177.300 0.057 0.000 1.150 323 P CA 0.973 64.081 63.100 0.013 0.000 0.814 323 P CB 0.077 31.765 31.700 -0.019 0.000 0.787 324 V N 0.140 120.108 119.914 0.090 0.000 2.459 324 V HA 0.480 4.600 4.120 0.000 0.000 0.295 324 V C 1.188 177.402 176.094 0.200 0.000 1.029 324 V CA -0.099 62.304 62.300 0.173 0.000 0.874 324 V CB 1.333 33.289 31.823 0.223 0.000 0.985 324 V HN -0.021 nan 8.190 nan 0.000 0.438 325 A N 4.302 127.270 122.820 0.247 0.000 2.220 325 A HA 0.339 4.659 4.320 0.000 0.000 0.211 325 A C 0.137 177.948 177.584 0.378 0.000 1.176 325 A CA 0.511 52.713 52.037 0.276 0.000 0.834 325 A CB 0.179 19.329 19.000 0.250 0.000 0.868 325 A HN 0.770 nan 8.150 nan 0.000 0.488 326 Y N -0.120 120.307 120.300 0.212 0.000 2.442 326 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 326 Y C -0.414 175.554 175.900 0.114 0.000 1.100 326 Y CA -0.374 57.838 58.100 0.186 0.000 1.034 326 Y CB 1.504 40.117 38.460 0.254 0.000 1.285 326 Y HN 0.126 nan 8.280 nan 0.000 0.440 327 T N 3.888 118.135 114.554 -0.511 0.000 2.906 327 T HA 0.873 5.223 4.350 0.000 0.000 0.295 327 T C -1.517 172.780 174.700 -0.672 0.000 1.075 327 T CA -0.834 60.975 62.100 -0.485 0.000 1.005 327 T CB 1.895 70.456 68.868 -0.512 0.000 1.136 327 T HN 0.605 nan 8.240 nan 0.000 0.498 328 L N 1.056 122.016 121.223 -0.439 0.000 2.409 328 L HA 0.484 4.824 4.340 0.000 0.000 0.262 328 L C -0.651 176.048 176.870 -0.285 0.000 0.992 328 L CA -1.254 53.385 54.840 -0.335 0.000 0.817 328 L CB 2.232 44.182 42.059 -0.182 0.000 1.350 328 L HN 0.745 nan 8.230 nan 0.000 0.411 329 D N 1.018 121.279 120.400 -0.232 0.000 2.487 329 D HA -0.057 4.583 4.640 0.000 0.000 0.243 329 D C -0.225 176.100 176.300 0.041 0.000 1.154 329 D CA 0.666 54.607 54.000 -0.099 0.000 0.876 329 D CB 1.129 41.993 40.800 0.107 0.000 1.161 329 D HN 0.518 nan 8.370 nan 0.000 0.478 330 D N 1.829 122.259 120.400 0.048 0.000 2.501 330 D HA 0.076 4.716 4.640 0.000 0.000 0.224 330 D C -0.353 176.027 176.300 0.134 0.000 1.202 330 D CA -0.176 53.876 54.000 0.087 0.000 0.829 330 D CB 0.380 41.171 40.800 -0.016 0.000 1.023 330 D HN 0.224 nan 8.370 nan 0.000 0.499 331 T N 1.536 116.208 114.554 0.197 0.000 2.946 331 T HA 0.012 4.362 4.350 0.000 0.000 0.311 331 T C 0.526 175.295 174.700 0.115 0.000 1.063 331 T CA -0.054 62.159 62.100 0.189 0.000 1.139 331 T CB 0.761 69.748 68.868 0.198 0.000 0.994 331 T HN -0.059 nan 8.240 nan 0.000 0.547 332 K N 3.852 124.286 120.400 0.057 0.000 2.319 332 K HA 0.076 4.396 4.320 0.000 0.000 0.265 332 K C -1.385 175.110 176.600 -0.175 0.000 1.000 332 K CA -1.839 54.383 56.287 -0.108 0.000 0.943 332 K CB 0.224 32.697 32.500 -0.045 0.000 0.950 332 K HN 0.341 nan 8.250 nan 0.000 0.485 333 P HA -0.144 nan 4.420 nan 0.000 0.219 333 P C 0.333 177.566 177.300 -0.111 0.000 1.146 333 P CA 1.373 64.279 63.100 -0.322 0.000 0.808 333 P CB 0.344 31.742 31.700 -0.503 0.000 0.779 334 E N -1.062 119.090 120.200 -0.079 0.000 2.418 334 E HA 0.129 4.479 4.350 0.000 0.000 0.197 334 E C 1.594 178.190 176.600 -0.007 0.000 1.026 334 E CA 0.999 57.388 56.400 -0.018 0.000 0.862 334 E CB -0.783 28.927 29.700 0.016 0.000 0.799 334 E HN 0.313 nan 8.360 nan 0.000 0.518 335 G N 0.655 109.452 108.800 -0.004 0.000 2.176 335 G HA2 -0.280 3.680 3.960 0.000 0.000 0.232 335 G HA3 -0.280 3.680 3.960 0.000 0.000 0.232 335 G C 0.085 174.984 174.900 -0.002 0.000 0.986 335 G CA 0.241 45.337 45.100 -0.008 0.000 0.643 335 G HN 0.368 nan 8.290 nan 0.000 0.522 336 N N -0.747 117.973 118.700 0.034 0.000 2.530 336 N HA 0.544 5.284 4.740 0.000 0.000 0.283 336 N C 0.509 176.111 175.510 0.154 0.000 1.238 336 N CA -0.900 52.149 53.050 -0.001 0.000 0.971 336 N CB 0.028 38.443 38.487 -0.122 0.000 1.195 336 N HN 0.598 nan 8.380 nan 0.000 0.583 337 Y N -2.817 117.519 120.300 0.060 0.000 3.168 337 Y HA -0.173 4.377 4.550 0.000 0.000 0.207 337 Y C 0.548 176.591 175.900 0.238 0.000 1.280 337 Y CA 0.300 58.489 58.100 0.149 0.000 1.235 337 Y CB -2.338 36.173 38.460 0.086 0.000 1.370 337 Y HN 0.764 nan 8.280 nan 0.000 0.537 338 A N 0.341 123.328 122.820 0.279 0.000 2.567 338 A HA 0.546 4.866 4.320 0.000 0.000 0.240 338 A C 0.739 178.580 177.584 0.428 0.000 1.053 338 A CA 0.655 52.873 52.037 0.302 0.000 0.755 338 A CB 0.081 19.190 19.000 0.183 0.000 0.978 338 A HN 1.499 nan 8.150 nan 0.000 0.507 339 A N 2.576 125.648 122.820 0.420 0.000 2.605 339 A HA 0.625 4.945 4.320 0.000 0.000 0.294 339 A C -0.989 176.600 177.584 0.009 0.000 1.062 339 A CA -0.524 51.568 52.037 0.092 0.000 0.682 339 A CB 0.983 19.717 19.000 -0.442 0.000 1.278 339 A HN 0.707 nan 8.150 nan 0.000 0.410 340 I N 2.651 123.127 120.570 -0.157 0.000 2.406 340 I HA 0.377 4.547 4.170 0.000 0.000 0.290 340 I C -0.215 175.760 176.117 -0.236 0.000 0.999 340 I CA -0.391 60.679 61.300 -0.384 0.000 1.124 340 I CB 1.681 39.287 38.000 -0.657 0.000 1.289 340 I HN 0.750 nan 8.210 nan 0.000 0.441 341 M N 5.587 125.045 119.600 -0.237 0.000 2.209 341 M HA 0.617 5.097 4.480 0.000 0.000 0.355 341 M C -0.354 175.817 176.300 -0.215 0.000 1.171 341 M CA -0.170 55.020 55.300 -0.183 0.000 1.069 341 M CB 1.232 33.744 32.600 -0.146 0.000 1.622 341 M HN 0.707 nan 8.290 nan 0.000 0.459 342 G N 4.258 112.975 108.800 -0.138 0.000 2.612 342 G HA2 0.689 4.649 3.960 0.000 0.000 0.298 342 G HA3 0.689 4.649 3.960 0.000 0.000 0.298 342 G C -2.010 172.838 174.900 -0.087 0.000 1.336 342 G CA -0.533 44.533 45.100 -0.056 0.000 0.953 342 G HN 0.648 nan 8.290 nan 0.000 0.482 343 F N 0.648 120.747 119.950 0.249 0.000 2.436 343 F HA 0.496 5.023 4.527 0.000 0.000 0.340 343 F C 0.533 176.447 175.800 0.190 0.000 1.113 343 F CA -0.726 57.421 58.000 0.245 0.000 1.022 343 F CB 2.147 41.322 39.000 0.291 0.000 1.128 343 F HN 0.057 nan 8.300 nan 0.000 0.466 344 I N 5.395 126.178 120.570 0.355 0.000 2.304 344 I HA 0.282 4.452 4.170 0.000 0.000 0.291 344 I C -0.680 175.531 176.117 0.157 0.000 1.018 344 I CA -0.351 61.071 61.300 0.204 0.000 1.260 344 I CB 0.865 38.953 38.000 0.147 0.000 1.390 344 I HN 0.387 nan 8.210 nan 0.000 0.475 345 L N 6.381 127.654 121.223 0.083 0.000 2.325 345 L HA 0.709 5.049 4.340 0.000 0.000 0.278 345 L C 0.933 177.770 176.870 -0.056 0.000 1.023 345 L CA -0.193 54.656 54.840 0.015 0.000 0.811 345 L CB 1.563 43.637 42.059 0.025 0.000 1.249 345 L HN 0.910 nan 8.230 nan 0.000 0.431 346 A N 2.076 124.858 122.820 -0.063 0.000 5.308 346 A HA -0.366 3.954 4.320 0.000 0.000 0.321 346 A C 1.685 179.262 177.584 -0.012 0.000 1.849 346 A CA 1.542 53.550 52.037 -0.049 0.000 0.713 346 A CB -1.610 17.361 19.000 -0.050 0.000 1.360 346 A HN 1.090 nan 8.150 nan 0.000 0.384 347 H N 0.990 120.054 119.070 -0.010 0.000 2.457 347 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 347 H C 1.674 177.021 175.328 0.032 0.000 1.092 347 H CA 1.855 57.914 56.048 0.018 0.000 1.309 347 H CB -0.353 29.428 29.762 0.031 0.000 1.382 347 H HN 0.733 nan 8.280 nan 0.000 0.535 348 K N 0.691 120.744 120.400 -0.578 0.000 2.155 348 K HA 0.076 4.396 4.320 0.000 0.000 0.203 348 K C 2.594 179.133 176.600 -0.102 0.000 1.052 348 K CA 0.864 56.939 56.287 -0.352 0.000 0.948 348 K CB 0.054 32.361 32.500 -0.322 0.000 0.728 348 K HN 0.321 nan 8.250 nan 0.000 0.448 349 A N 1.477 124.267 122.820 -0.051 0.000 1.902 349 A HA -0.174 4.146 4.320 0.000 0.000 0.217 349 A C 2.085 179.686 177.584 0.028 0.000 1.181 349 A CA 1.394 53.444 52.037 0.021 0.000 0.623 349 A CB -0.320 18.709 19.000 0.048 0.000 0.818 349 A HN 0.115 nan 8.150 nan 0.000 0.443 350 R N -0.243 120.272 120.500 0.026 0.000 2.073 350 R HA -0.096 4.244 4.340 0.000 0.000 0.234 350 R C 2.366 178.689 176.300 0.039 0.000 1.134 350 R CA 1.885 58.010 56.100 0.042 0.000 0.952 350 R CB -0.279 30.059 30.300 0.063 0.000 0.850 350 R HN 0.615 nan 8.270 nan 0.000 0.433 351 K N 0.435 120.857 120.400 0.036 0.000 2.025 351 K HA -0.095 4.225 4.320 0.000 0.000 0.207 351 K C 1.597 178.213 176.600 0.026 0.000 1.049 351 K CA 1.336 57.647 56.287 0.041 0.000 0.933 351 K CB 0.014 32.547 32.500 0.055 0.000 0.714 351 K HN 0.174 nan 8.250 nan 0.000 0.438 352 L N 0.314 121.547 121.223 0.017 0.000 2.558 352 L HA 0.108 4.448 4.340 0.000 0.000 0.225 352 L C 2.236 179.124 176.870 0.031 0.000 1.128 352 L CA 0.238 55.090 54.840 0.020 0.000 0.868 352 L CB -0.046 42.023 42.059 0.016 0.000 1.006 352 L HN 0.177 nan 8.230 nan 0.000 0.454 353 A N 0.469 123.309 122.820 0.033 0.000 2.067 353 A HA -0.150 4.170 4.320 0.000 0.000 0.219 353 A C 2.338 179.937 177.584 0.026 0.000 1.158 353 A CA 1.044 53.102 52.037 0.034 0.000 0.661 353 A CB -0.358 18.662 19.000 0.033 0.000 0.801 353 A HN 0.346 nan 8.150 nan 0.000 0.452 354 R N -0.680 119.834 120.500 0.023 0.000 2.189 354 R HA 0.070 4.410 4.340 0.000 0.000 0.223 354 R C 0.152 176.462 176.300 0.017 0.000 1.092 354 R CA 0.250 56.361 56.100 0.019 0.000 0.989 354 R CB -0.417 29.894 30.300 0.018 0.000 0.876 354 R HN 0.446 nan 8.270 nan 0.000 0.457 355 L N 0.583 121.818 121.223 0.019 0.000 2.468 355 L HA 0.122 4.462 4.340 0.000 0.000 0.254 355 L C 1.050 177.932 176.870 0.021 0.000 1.171 355 L CA -0.541 54.309 54.840 0.015 0.000 0.809 355 L CB 0.569 42.635 42.059 0.011 0.000 1.155 355 L HN 0.109 nan 8.230 nan 0.000 0.473 356 T N -2.707 111.857 114.554 0.017 0.000 2.828 356 T HA 0.096 4.446 4.350 0.000 0.000 0.290 356 T C 0.899 175.625 174.700 0.042 0.000 1.019 356 T CA -0.602 61.513 62.100 0.025 0.000 1.031 356 T CB 1.160 70.038 68.868 0.016 0.000 1.001 356 T HN 0.679 nan 8.240 nan 0.000 0.531 357 K N 0.353 120.794 120.400 0.068 0.000 2.063 357 K HA -0.205 4.115 4.320 0.000 0.000 0.208 357 K C 1.959 178.610 176.600 0.085 0.000 1.048 357 K CA 1.882 58.254 56.287 0.142 0.000 0.928 357 K CB -0.195 32.397 32.500 0.153 0.000 0.713 357 K HN 0.695 nan 8.250 nan 0.000 0.442 358 E N 0.718 120.935 120.200 0.029 0.000 2.110 358 E HA -0.155 4.195 4.350 0.000 0.000 0.193 358 E C 1.796 178.353 176.600 -0.071 0.000 0.988 358 E CA 1.419 57.801 56.400 -0.029 0.000 0.804 358 E CB 0.025 29.719 29.700 -0.011 0.000 0.745 358 E HN 0.399 nan 8.360 nan 0.000 0.458 359 E N 0.155 120.331 120.200 -0.041 0.000 2.072 359 E HA -0.120 4.230 4.350 0.000 0.000 0.191 359 E C 2.139 178.692 176.600 -0.079 0.000 0.985 359 E CA 0.686 57.056 56.400 -0.049 0.000 0.801 359 E CB -0.010 29.676 29.700 -0.022 0.000 0.750 359 E HN 0.115 nan 8.360 nan 0.000 0.452 360 R N 0.279 120.738 120.500 -0.069 0.000 2.075 360 R HA -0.131 4.209 4.340 0.000 0.000 0.232 360 R C 2.465 178.610 176.300 -0.258 0.000 1.126 360 R CA 0.792 56.839 56.100 -0.089 0.000 0.963 360 R CB -0.330 29.988 30.300 0.030 0.000 0.858 360 R HN 0.122 nan 8.270 nan 0.000 0.435 361 L N 1.785 122.735 121.223 -0.455 0.000 2.012 361 L HA -0.220 4.120 4.340 0.000 0.000 0.210 361 L C 2.186 178.834 176.870 -0.369 0.000 1.073 361 L CA 1.907 56.323 54.840 -0.707 0.000 0.748 361 L CB -0.470 41.131 42.059 -0.764 0.000 0.891 361 L HN 0.004 nan 8.230 nan 0.000 0.431 362 K N -0.517 119.744 120.400 -0.232 0.000 2.032 362 K HA -0.233 4.087 4.320 0.000 0.000 0.209 362 K C 2.197 178.706 176.600 -0.152 0.000 1.048 362 K CA 1.816 58.013 56.287 -0.149 0.000 0.927 362 K CB -0.096 32.346 32.500 -0.097 0.000 0.712 362 K HN 0.345 nan 8.250 nan 0.000 0.441 363 K N 0.157 120.464 120.400 -0.155 0.000 2.097 363 K HA -0.151 4.169 4.320 0.000 0.000 0.206 363 K C 2.104 178.564 176.600 -0.232 0.000 1.049 363 K CA 1.098 57.297 56.287 -0.146 0.000 0.933 363 K CB -0.086 32.349 32.500 -0.108 0.000 0.717 363 K HN 0.055 nan 8.250 nan 0.000 0.442 364 L N 0.687 121.713 121.223 -0.329 0.000 2.027 364 L HA -0.181 4.159 4.340 0.000 0.000 0.206 364 L C 2.425 178.852 176.870 -0.738 0.000 1.074 364 L CA 1.485 55.961 54.840 -0.608 0.000 0.745 364 L CB -0.676 41.058 42.059 -0.542 0.000 0.898 364 L HN 0.218 nan 8.230 nan 0.000 0.433 365 C N -0.719 118.370 119.300 -0.352 0.000 2.429 365 C HA -0.147 4.313 4.460 0.000 0.000 0.277 365 C C 2.640 177.599 174.990 -0.053 0.000 1.262 365 C CA 0.549 59.513 59.018 -0.091 0.000 1.733 365 C CB -0.738 27.003 27.740 0.002 0.000 2.010 365 C HN 0.540 nan 8.230 nan 0.000 0.483 366 E N 0.214 120.354 120.200 -0.100 0.000 2.150 366 E HA -0.190 4.160 4.350 0.000 0.000 0.193 366 E C 1.985 178.551 176.600 -0.056 0.000 0.985 366 E CA 0.837 57.205 56.400 -0.053 0.000 0.814 366 E CB -0.210 29.457 29.700 -0.055 0.000 0.752 366 E HN 0.536 nan 8.360 nan 0.000 0.466 367 L N 0.148 121.291 121.223 -0.133 0.000 2.027 367 L HA -0.166 4.174 4.340 0.000 0.000 0.206 367 L C 1.984 178.862 176.870 0.013 0.000 1.074 367 L CA 1.679 56.454 54.840 -0.109 0.000 0.745 367 L CB -0.579 41.371 42.059 -0.181 0.000 0.898 367 L HN 0.177 nan 8.230 nan 0.000 0.433 368 Y N -0.597 119.683 120.300 -0.033 0.000 2.224 368 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 368 Y C 2.538 178.444 175.900 0.011 0.000 1.146 368 Y CA 0.275 58.359 58.100 -0.026 0.000 1.182 368 Y CB -0.446 38.041 38.460 0.045 0.000 0.983 368 Y HN 0.405 nan 8.280 nan 0.000 0.524 369 A N 0.526 123.456 122.820 0.183 0.000 1.902 369 A HA -0.244 4.076 4.320 0.000 0.000 0.217 369 A C 2.152 179.785 177.584 0.081 0.000 1.181 369 A CA 1.982 54.091 52.037 0.120 0.000 0.623 369 A CB -0.558 18.484 19.000 0.069 0.000 0.818 369 A HN 0.397 nan 8.150 nan 0.000 0.443 370 K N -0.449 119.976 120.400 0.042 0.000 2.007 370 K HA -0.053 4.267 4.320 0.000 0.000 0.206 370 K C 1.831 178.435 176.600 0.006 0.000 1.047 370 K CA 1.468 57.771 56.287 0.028 0.000 0.937 370 K CB -0.244 32.259 32.500 0.005 0.000 0.718 370 K HN 0.205 nan 8.250 nan 0.000 0.438 371 V N 1.641 121.487 119.914 -0.113 0.000 2.343 371 V HA -0.227 3.893 4.120 0.000 0.000 0.247 371 V C 2.136 178.175 176.094 -0.092 0.000 1.051 371 V CA 1.584 63.772 62.300 -0.187 0.000 1.036 371 V CB -0.316 31.341 31.823 -0.276 0.000 0.654 371 V HN 0.326 nan 8.190 nan 0.000 0.451 372 L N 0.159 121.365 121.223 -0.028 0.000 2.558 372 L HA 0.309 4.649 4.340 0.000 0.000 0.225 372 L C 1.621 178.620 176.870 0.215 0.000 1.128 372 L CA 0.681 55.543 54.840 0.037 0.000 0.868 372 L CB -0.560 41.609 42.059 0.185 0.000 1.006 372 L HN 0.540 nan 8.230 nan 0.000 0.454 373 G N 0.894 109.780 108.800 0.144 0.000 2.338 373 G HA2 -0.259 3.701 3.960 0.000 0.000 0.296 373 G HA3 -0.259 3.701 3.960 0.000 0.000 0.296 373 G C -0.071 174.918 174.900 0.148 0.000 1.040 373 G CA 0.499 45.683 45.100 0.140 0.000 1.004 373 G HN 0.334 nan 8.290 nan 0.000 0.509 374 S N -0.881 114.904 115.700 0.142 0.000 2.672 374 S HA 0.478 4.948 4.470 0.000 0.000 0.291 374 S C 1.162 175.746 174.600 -0.026 0.000 1.145 374 S CA -0.776 57.474 58.200 0.083 0.000 1.013 374 S CB 1.826 65.150 63.200 0.207 0.000 1.017 374 S HN 0.234 nan 8.310 nan 0.000 0.487 375 L N 2.041 123.223 121.223 -0.069 0.000 2.275 375 L HA -0.066 4.274 4.340 0.000 0.000 0.215 375 L C 2.165 178.929 176.870 -0.175 0.000 1.119 375 L CA 1.147 55.938 54.840 -0.081 0.000 0.790 375 L CB -0.278 41.746 42.059 -0.057 0.000 0.919 375 L HN 0.717 nan 8.230 nan 0.000 0.443 376 E N 0.353 120.323 120.200 -0.384 0.000 2.209 376 E HA -0.219 4.131 4.350 0.000 0.000 0.196 376 E C 2.199 178.406 176.600 -0.656 0.000 0.993 376 E CA 1.015 57.019 56.400 -0.659 0.000 0.819 376 E CB -0.122 28.853 29.700 -1.209 0.000 0.745 376 E HN 0.512 nan 8.360 nan 0.000 0.477 377 A N 0.727 123.259 122.820 -0.481 0.000 2.121 377 A HA -0.080 4.240 4.320 0.000 0.000 0.218 377 A C 1.902 179.662 177.584 0.293 0.000 1.154 377 A CA 0.673 52.735 52.037 0.042 0.000 0.679 377 A CB -0.308 18.863 19.000 0.285 0.000 0.795 377 A HN 0.159 nan 8.150 nan 0.000 0.458 378 L N -1.137 120.155 121.223 0.115 0.000 2.599 378 L HA 0.105 4.445 4.340 0.000 0.000 0.230 378 L C 0.441 177.385 176.870 0.124 0.000 1.141 378 L CA 0.308 55.213 54.840 0.107 0.000 0.877 378 L CB -0.056 42.025 42.059 0.037 0.000 1.009 378 L HN 0.217 nan 8.230 nan 0.000 0.447 379 E N 0.846 121.167 120.200 0.201 0.000 3.588 379 E HA 0.187 4.537 4.350 0.000 0.000 0.213 379 E C -2.244 174.508 176.600 0.252 0.000 1.168 379 E CA -1.760 54.744 56.400 0.174 0.000 1.254 379 E CB 0.641 30.404 29.700 0.106 0.000 1.302 379 E HN 0.056 nan 8.360 nan 0.000 0.429 380 P HA -0.040 nan 4.420 nan 0.000 0.271 380 P C 0.776 178.093 177.300 0.028 0.000 1.218 380 P CA -0.029 63.009 63.100 -0.102 0.000 0.780 380 P CB 1.631 33.239 31.700 -0.153 0.000 0.901 381 V N -1.666 118.285 119.914 0.062 0.000 3.565 381 V HA 0.296 4.416 4.120 0.000 0.000 0.260 381 V C 0.510 176.728 176.094 0.206 0.000 1.231 381 V CA 0.851 63.229 62.300 0.131 0.000 1.100 381 V CB -1.146 30.760 31.823 0.139 0.000 0.807 381 V HN 0.665 nan 8.190 nan 0.000 0.454 382 H N -1.214 117.921 119.070 0.110 0.000 2.987 382 H HA 0.627 5.183 4.556 0.000 0.000 0.316 382 H C -2.284 173.252 175.328 0.346 0.000 1.380 382 H CA -0.741 55.391 56.048 0.140 0.000 1.160 382 H CB 1.974 31.713 29.762 -0.039 0.000 1.865 382 H HN 0.153 nan 8.280 nan 0.000 0.521 383 Y N 1.538 121.572 120.300 -0.443 0.000 2.442 383 Y HA 0.481 5.031 4.550 0.000 0.000 0.330 383 Y C -1.728 174.046 175.900 -0.210 0.000 1.100 383 Y CA -0.641 57.376 58.100 -0.138 0.000 1.034 383 Y CB 1.660 40.051 38.460 -0.115 0.000 1.285 383 Y HN 0.615 nan 8.280 nan 0.000 0.440 384 E N 4.522 124.479 120.200 -0.405 0.000 2.317 384 E HA 0.433 4.783 4.350 0.000 0.000 0.270 384 E C -1.412 174.826 176.600 -0.604 0.000 0.885 384 E CA -0.789 55.378 56.400 -0.389 0.000 0.760 384 E CB 2.744 32.453 29.700 0.016 0.000 1.227 384 E HN 0.778 nan 8.360 nan 0.000 0.434 385 E N 0.420 120.366 120.200 -0.422 0.000 2.412 385 E HA 0.654 5.004 4.350 0.000 0.000 0.279 385 E C -1.215 175.339 176.600 -0.076 0.000 0.984 385 E CA -1.061 55.192 56.400 -0.245 0.000 0.788 385 E CB 2.577 32.106 29.700 -0.285 0.000 1.277 385 E HN 0.176 nan 8.360 nan 0.000 0.455 386 K N 1.398 121.806 120.400 0.013 0.000 2.565 386 K HA 0.278 4.598 4.320 0.000 0.000 0.249 386 K C -1.594 174.982 176.600 -0.040 0.000 0.958 386 K CA -0.749 55.488 56.287 -0.083 0.000 0.806 386 K CB 1.475 33.892 32.500 -0.138 0.000 1.194 386 K HN 0.518 nan 8.250 nan 0.000 0.434 387 N N 4.038 122.673 118.700 -0.109 0.000 2.437 387 N HA 0.113 4.853 4.740 0.000 0.000 0.243 387 N C -0.291 175.163 175.510 -0.094 0.000 1.041 387 N CA -0.384 52.663 53.050 -0.007 0.000 0.940 387 N CB 0.357 38.845 38.487 0.002 0.000 1.133 387 N HN 0.652 nan 8.380 nan 0.000 0.506 388 W N 2.195 123.541 121.300 0.076 0.000 2.800 388 W HA 0.077 4.737 4.660 -0.000 0.000 0.249 388 W C 1.922 178.463 176.519 0.037 0.000 1.294 388 W CA -0.093 57.291 57.345 0.065 0.000 1.402 388 W CB -0.100 29.417 29.460 0.095 0.000 1.126 388 W HN 0.594 nan 8.180 nan 0.000 0.652 389 C N 0.451 119.861 119.300 0.184 0.000 2.432 389 C HA -0.154 4.306 4.460 0.000 0.000 0.282 389 C C 2.313 177.332 174.990 0.048 0.000 1.388 389 C CA 1.366 60.447 59.018 0.106 0.000 1.777 389 C CB -1.513 26.274 27.740 0.077 0.000 1.882 389 C HN 0.495 nan 8.230 nan 0.000 0.520 390 E N 0.799 121.005 120.200 0.011 0.000 2.489 390 E HA 0.002 4.352 4.350 0.000 0.000 0.193 390 E C -0.078 176.493 176.600 -0.047 0.000 1.057 390 E CA 0.338 56.720 56.400 -0.031 0.000 0.866 390 E CB -0.170 29.497 29.700 -0.056 0.000 0.916 390 E HN 0.482 nan 8.360 nan 0.000 0.500 391 E N 2.196 122.386 120.200 -0.016 0.000 2.129 391 E HA -0.014 4.336 4.350 0.000 0.000 0.283 391 E C 0.471 177.055 176.600 -0.026 0.000 1.080 391 E CA 0.015 56.410 56.400 -0.009 0.000 0.867 391 E CB 1.492 31.244 29.700 0.088 0.000 1.056 391 E HN 0.355 nan 8.360 nan 0.000 0.404 392 Q N 2.923 122.643 119.800 -0.133 0.000 2.135 392 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 392 Q C 0.330 176.094 176.000 -0.393 0.000 0.981 392 Q CA 1.623 57.226 55.803 -0.333 0.000 0.856 392 Q CB 0.101 28.496 28.738 -0.571 0.000 0.902 392 Q HN 0.597 nan 8.270 nan 0.000 0.425 393 Y N -1.096 119.236 120.300 0.055 0.000 2.571 393 Y HA 0.263 4.813 4.550 -0.000 0.000 0.275 393 Y C 1.442 177.406 175.900 0.107 0.000 1.179 393 Y CA -0.352 57.790 58.100 0.070 0.000 1.242 393 Y CB 0.933 39.427 38.460 0.058 0.000 1.126 393 Y HN 0.067 nan 8.280 nan 0.000 0.524 394 S N -1.553 114.276 115.700 0.215 0.000 2.931 394 S HA 0.288 4.758 4.470 0.000 0.000 0.251 394 S C 1.825 176.510 174.600 0.142 0.000 1.078 394 S CA 0.561 58.895 58.200 0.222 0.000 0.835 394 S CB 0.576 63.996 63.200 0.367 0.000 0.798 394 S HN 0.526 nan 8.310 nan 0.000 0.495 395 G N 1.043 109.908 108.800 0.108 0.000 2.199 395 G HA2 0.097 4.057 3.960 0.000 0.000 0.254 395 G HA3 0.097 4.057 3.960 0.000 0.000 0.254 395 G C 0.493 175.438 174.900 0.074 0.000 0.982 395 G CA 0.090 45.222 45.100 0.054 0.000 0.632 395 G HN 1.377 nan 8.290 nan 0.000 0.529 396 G N -2.366 106.520 108.800 0.143 0.000 2.350 396 G HA2 0.513 4.473 3.960 0.000 0.000 0.282 396 G HA3 0.513 4.473 3.960 0.000 0.000 0.282 396 G C -0.954 174.034 174.900 0.146 0.000 1.314 396 G CA 0.298 45.490 45.100 0.153 0.000 0.915 396 G HN 1.495 nan 8.290 nan 0.000 0.499 397 C N -1.610 117.727 119.300 0.063 0.000 3.285 397 C HA 0.599 5.059 4.460 0.000 0.000 0.325 397 C C 0.758 175.619 174.990 -0.215 0.000 1.304 397 C CA -0.641 58.346 59.018 -0.052 0.000 1.319 397 C CB 0.776 28.397 27.740 -0.198 0.000 1.640 397 C HN 0.735 nan 8.230 nan 0.000 0.477 398 Y N 0.608 120.844 120.300 -0.106 0.000 2.337 398 Y HA 0.239 4.789 4.550 0.000 0.000 0.293 398 Y C 1.567 177.433 175.900 -0.057 0.000 1.123 398 Y CA 1.132 59.138 58.100 -0.157 0.000 1.201 398 Y CB -0.416 37.921 38.460 -0.206 0.000 1.011 398 Y HN 0.683 nan 8.280 nan 0.000 0.545 399 T N -1.915 112.722 114.554 0.138 0.000 2.665 399 T HA 0.342 4.692 4.350 0.000 0.000 0.303 399 T C -0.799 174.000 174.700 0.165 0.000 1.334 399 T CA -0.693 61.526 62.100 0.198 0.000 1.011 399 T CB 1.048 70.127 68.868 0.352 0.000 1.573 399 T HN -0.150 nan 8.240 nan 0.000 0.492 400 T N 2.582 117.247 114.554 0.186 0.000 2.851 400 T HA 0.486 4.836 4.350 0.000 0.000 0.298 400 T C -0.843 173.870 174.700 0.021 0.000 0.977 400 T CA 0.061 62.174 62.100 0.022 0.000 1.126 400 T CB -0.365 68.514 68.868 0.018 0.000 0.916 400 T HN 0.465 nan 8.240 nan 0.000 0.529 401 Y N 1.025 121.109 120.300 -0.361 0.000 2.528 401 Y HA 0.793 5.343 4.550 0.000 0.000 0.335 401 Y C -1.276 174.068 175.900 -0.926 0.000 1.093 401 Y CA -2.247 55.282 58.100 -0.952 0.000 1.134 401 Y CB 0.747 38.796 38.460 -0.685 0.000 1.253 401 Y HN 0.398 nan 8.280 nan 0.000 0.478 402 F N 3.254 122.433 119.950 -1.286 0.000 2.388 402 F HA 0.567 5.094 4.527 -0.000 0.000 0.358 402 F C -2.296 173.413 175.800 -0.151 0.000 1.122 402 F CA -2.770 54.864 58.000 -0.611 0.000 1.056 402 F CB 1.485 40.177 39.000 -0.513 0.000 1.155 402 F HN 0.361 nan 8.300 nan 0.000 0.461 403 P HA 0.103 nan 4.420 nan 0.000 0.272 403 P C -2.536 174.867 177.300 0.172 0.000 1.240 403 P CA -1.139 62.048 63.100 0.144 0.000 0.791 403 P CB -0.160 31.573 31.700 0.054 0.000 0.978 404 P HA -0.050 nan 4.420 nan 0.000 0.262 404 P C 0.886 178.281 177.300 0.157 0.000 1.182 404 P CA 1.315 64.519 63.100 0.173 0.000 0.761 404 P CB -0.094 31.689 31.700 0.138 0.000 0.795 405 G N 2.929 111.837 108.800 0.180 0.000 2.217 405 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 405 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 405 G C 0.772 175.792 174.900 0.200 0.000 0.990 405 G CA 0.054 45.251 45.100 0.161 0.000 0.627 405 G HN 0.434 nan 8.290 nan 0.000 0.522 406 I N 0.120 120.842 120.570 0.253 0.000 2.494 406 I HA 0.180 4.350 4.170 0.000 0.000 0.250 406 I C 2.608 178.976 176.117 0.418 0.000 1.112 406 I CA 1.203 62.710 61.300 0.344 0.000 1.438 406 I CB -1.156 36.968 38.000 0.205 0.000 1.111 406 I HN 0.264 nan 8.210 nan 0.000 0.431 407 L N 1.219 122.672 121.223 0.383 0.000 2.046 407 L HA -0.202 4.138 4.340 0.000 0.000 0.208 407 L C 2.598 179.548 176.870 0.134 0.000 1.077 407 L CA 2.454 57.391 54.840 0.162 0.000 0.747 407 L CB -0.907 41.140 42.059 -0.020 0.000 0.896 407 L HN 0.416 nan 8.230 nan 0.000 0.432 408 T N -4.415 110.226 114.554 0.146 0.000 2.904 408 T HA -0.116 4.234 4.350 0.000 0.000 0.267 408 T C 1.790 176.458 174.700 -0.053 0.000 1.059 408 T CA 0.804 62.960 62.100 0.094 0.000 1.137 408 T CB -0.266 68.662 68.868 0.100 0.000 0.879 408 T HN 0.337 nan 8.240 nan 0.000 0.467 409 Q N -0.126 119.641 119.800 -0.055 0.000 2.163 409 Q HA 0.138 4.478 4.340 0.000 0.000 0.198 409 Q C 1.038 176.732 176.000 -0.510 0.000 0.954 409 Q CA 1.146 56.774 55.803 -0.291 0.000 0.851 409 Q CB 0.023 28.576 28.738 -0.307 0.000 0.928 409 Q HN 0.764 nan 8.270 nan 0.000 0.459 410 Y N -1.669 118.566 120.300 -0.109 0.000 2.432 410 Y HA 0.265 4.815 4.550 -0.000 0.000 0.252 410 Y C 2.010 177.789 175.900 -0.201 0.000 1.097 410 Y CA 0.085 58.103 58.100 -0.136 0.000 1.250 410 Y CB 0.228 38.650 38.460 -0.063 0.000 1.245 410 Y HN 0.087 nan 8.280 nan 0.000 0.522 411 G N 1.689 110.405 108.800 -0.140 0.000 2.469 411 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 411 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 411 G C 1.742 176.174 174.900 -0.781 0.000 1.136 411 G CA 1.219 46.134 45.100 -0.307 0.000 0.759 411 G HN 0.424 nan 8.290 nan 0.000 0.562 412 R N 0.405 120.148 120.500 -1.261 0.000 2.237 412 R HA 0.051 4.391 4.340 0.000 0.000 0.219 412 R C 1.807 177.874 176.300 -0.388 0.000 1.080 412 R CA 1.266 56.718 56.100 -1.079 0.000 0.995 412 R CB -0.529 29.171 30.300 -0.999 0.000 0.875 412 R HN 0.295 nan 8.270 nan 0.000 0.462 413 V N 1.265 121.007 119.914 -0.287 0.000 2.951 413 V HA -0.097 4.023 4.120 0.000 0.000 0.255 413 V C 2.480 178.477 176.094 -0.162 0.000 1.088 413 V CA 0.730 62.926 62.300 -0.173 0.000 1.109 413 V CB -0.512 31.233 31.823 -0.131 0.000 0.724 413 V HN 0.222 nan 8.190 nan 0.000 0.471 414 L N 1.110 122.273 121.223 -0.100 0.000 2.021 414 L HA -0.216 4.124 4.340 0.000 0.000 0.215 414 L C 2.476 179.303 176.870 -0.072 0.000 1.074 414 L CA 2.345 57.153 54.840 -0.053 0.000 0.760 414 L CB -0.164 41.960 42.059 0.109 0.000 0.889 414 L HN 0.484 nan 8.230 nan 0.000 0.433 415 R N -0.939 119.609 120.500 0.080 0.000 2.577 415 R HA 0.156 4.496 4.340 0.000 0.000 0.344 415 R C 0.460 176.911 176.300 0.253 0.000 1.037 415 R CA -0.247 55.987 56.100 0.223 0.000 1.102 415 R CB -0.056 30.433 30.300 0.315 0.000 1.313 415 R HN 0.206 nan 8.270 nan 0.000 0.561 416 Q N 2.702 122.576 119.800 0.124 0.000 2.286 416 Q HA 0.192 4.532 4.340 0.000 0.000 0.267 416 Q C -2.092 174.029 176.000 0.200 0.000 1.028 416 Q CA -2.059 53.815 55.803 0.118 0.000 0.901 416 Q CB 0.837 29.587 28.738 0.019 0.000 1.183 416 Q HN 0.040 nan 8.270 nan 0.000 0.392 417 P HA -0.045 nan 4.420 nan 0.000 0.267 417 P C -1.257 176.032 177.300 -0.018 0.000 1.200 417 P CA -0.046 62.986 63.100 -0.113 0.000 0.772 417 P CB 0.663 32.038 31.700 -0.541 0.000 0.855 418 V N 3.470 123.379 119.914 -0.008 0.000 2.275 418 V HA 0.146 4.266 4.120 0.000 0.000 0.272 418 V C 0.701 176.750 176.094 -0.075 0.000 1.028 418 V CA 0.137 62.437 62.300 -0.001 0.000 0.810 418 V CB 0.074 31.939 31.823 0.071 0.000 1.043 418 V HN 0.780 nan 8.190 nan 0.000 0.453 419 D N 4.121 124.482 120.400 -0.065 0.000 4.372 419 D HA -0.308 4.332 4.640 0.000 0.000 0.169 419 D C 1.355 177.632 176.300 -0.037 0.000 0.680 419 D CA 2.431 56.411 54.000 -0.033 0.000 1.152 419 D CB -0.266 40.529 40.800 -0.008 0.000 0.585 419 D HN 0.570 nan 8.370 nan 0.000 0.493 420 R N -0.129 120.377 120.500 0.010 0.000 2.468 420 R HA 0.445 4.785 4.340 0.000 0.000 0.280 420 R C -0.188 176.205 176.300 0.156 0.000 0.963 420 R CA -0.153 56.053 56.100 0.177 0.000 1.083 420 R CB 0.436 30.786 30.300 0.083 0.000 1.200 420 R HN 0.296 nan 8.270 nan 0.000 0.541 421 I N 1.214 121.717 120.570 -0.113 0.000 2.331 421 I HA 0.219 4.389 4.170 0.000 0.000 0.292 421 I C -0.566 175.180 176.117 -0.618 0.000 0.998 421 I CA -0.633 60.516 61.300 -0.251 0.000 1.267 421 I CB 0.651 38.478 38.000 -0.287 0.000 1.386 421 I HN -0.085 nan 8.210 nan 0.000 0.476 422 Y N 5.262 125.308 120.300 -0.423 0.000 2.487 422 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 422 Y C -0.529 175.042 175.900 -0.548 0.000 1.076 422 Y CA -0.709 57.177 58.100 -0.358 0.000 1.115 422 Y CB 1.590 39.969 38.460 -0.135 0.000 1.235 422 Y HN 0.285 nan 8.280 nan 0.000 0.468 423 F N 1.252 121.312 119.950 0.183 0.000 2.449 423 F HA 0.718 5.245 4.527 -0.000 0.000 0.342 423 F C 0.384 176.263 175.800 0.131 0.000 1.127 423 F CA -0.562 57.519 58.000 0.134 0.000 0.975 423 F CB 1.187 40.248 39.000 0.103 0.000 1.146 423 F HN 0.600 nan 8.300 nan 0.000 0.444 424 A N 2.256 125.233 122.820 0.260 0.000 3.521 424 A HA 0.962 5.282 4.320 0.000 0.000 0.181 424 A C 0.313 178.029 177.584 0.219 0.000 1.386 424 A CA -0.455 51.698 52.037 0.192 0.000 0.873 424 A CB 0.090 19.160 19.000 0.117 0.000 1.634 424 A HN 1.501 nan 8.150 nan 0.000 0.551 425 G N -2.393 106.515 108.800 0.179 0.000 2.777 425 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 425 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 425 G C 0.435 175.465 174.900 0.216 0.000 1.177 425 G CA 0.630 45.843 45.100 0.188 0.000 0.775 425 G HN 1.584 nan 8.290 nan 0.000 0.613 426 T N 0.278 114.961 114.554 0.215 0.000 2.822 426 T HA -0.122 4.228 4.350 0.000 0.000 0.270 426 T C 2.108 177.007 174.700 0.332 0.000 1.064 426 T CA 2.711 64.965 62.100 0.256 0.000 1.131 426 T CB -0.176 68.838 68.868 0.244 0.000 0.858 426 T HN 0.632 nan 8.240 nan 0.000 0.483 427 E N 0.465 120.865 120.200 0.334 0.000 2.265 427 E HA -0.065 4.285 4.350 0.000 0.000 0.196 427 E C 2.227 179.079 176.600 0.420 0.000 0.996 427 E CA 1.550 58.197 56.400 0.411 0.000 0.832 427 E CB -0.189 29.714 29.700 0.340 0.000 0.756 427 E HN 0.718 nan 8.360 nan 0.000 0.491 428 T N -2.630 112.136 114.554 0.353 0.000 3.086 428 T HA 0.462 4.812 4.350 0.000 0.000 0.250 428 T C 0.784 175.720 174.700 0.392 0.000 1.074 428 T CA -0.000 62.311 62.100 0.351 0.000 0.988 428 T CB 0.211 69.262 68.868 0.306 0.000 0.988 428 T HN 0.097 nan 8.240 nan 0.000 0.530 429 A N 1.754 124.809 122.820 0.393 0.000 2.346 429 A HA 0.539 4.859 4.320 0.000 0.000 0.252 429 A C 1.476 179.330 177.584 0.451 0.000 1.089 429 A CA 0.114 52.385 52.037 0.391 0.000 0.797 429 A CB 0.331 19.522 19.000 0.319 0.000 1.047 429 A HN 0.513 nan 8.150 nan 0.000 0.494 430 T N -2.435 112.363 114.554 0.407 0.000 3.044 430 T HA 0.247 4.597 4.350 0.000 0.000 0.260 430 T C 0.213 175.020 174.700 0.178 0.000 1.019 430 T CA 0.602 62.898 62.100 0.327 0.000 0.921 430 T CB -0.369 68.641 68.868 0.236 0.000 1.053 430 T HN 0.753 nan 8.240 nan 0.000 0.533 431 H N -1.006 118.092 119.070 0.047 0.000 3.018 431 H HA 0.263 4.819 4.556 -0.000 0.000 0.334 431 H C -1.006 174.345 175.328 0.039 0.000 0.983 431 H CA -1.075 54.926 56.048 -0.078 0.000 1.363 431 H CB 0.887 30.665 29.762 0.027 0.000 1.668 431 H HN 0.308 nan 8.280 nan 0.000 0.513 432 W N 2.176 123.211 121.300 -0.443 0.000 5.121 432 W HA -0.249 4.411 4.660 -0.000 0.000 0.372 432 W C 0.506 176.953 176.519 -0.120 0.000 1.394 432 W CA 0.952 58.008 57.345 -0.482 0.000 0.885 432 W CB -1.689 27.405 29.460 -0.610 0.000 2.520 432 W HN 0.400 nan 8.180 nan 0.000 1.455 433 S N 0.491 116.223 115.700 0.054 0.000 2.558 433 S HA 0.365 4.835 4.470 0.000 0.000 0.293 433 S C 1.408 176.221 174.600 0.356 0.000 1.292 433 S CA 1.807 60.157 58.200 0.250 0.000 1.063 433 S CB 0.718 64.140 63.200 0.371 0.000 0.831 433 S HN 1.407 nan 8.310 nan 0.000 0.499 434 G N 3.178 112.261 108.800 0.473 0.000 2.232 434 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 434 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 434 G C -0.186 174.860 174.900 0.243 0.000 0.996 434 G CA 0.215 45.606 45.100 0.486 0.000 0.626 434 G HN 0.680 nan 8.290 nan 0.000 0.509 435 Y N -0.344 120.075 120.300 0.197 0.000 2.602 435 Y HA 0.719 5.269 4.550 -0.000 0.000 0.330 435 Y C 2.018 177.964 175.900 0.075 0.000 1.114 435 Y CA -0.704 57.462 58.100 0.111 0.000 1.182 435 Y CB 0.815 39.328 38.460 0.087 0.000 1.305 435 Y HN -0.018 nan 8.280 nan 0.000 0.502 436 M N -0.125 119.589 119.600 0.190 0.000 2.149 436 M HA -0.211 4.269 4.480 0.000 0.000 0.261 436 M C 1.863 178.229 176.300 0.111 0.000 1.064 436 M CA 1.997 57.373 55.300 0.125 0.000 1.102 436 M CB -0.256 32.411 32.600 0.111 0.000 1.369 436 M HN 0.783 nan 8.290 nan 0.000 0.408 437 E N 0.728 120.970 120.200 0.071 0.000 2.049 437 E HA -0.162 4.188 4.350 0.000 0.000 0.198 437 E C 1.954 178.620 176.600 0.111 0.000 1.007 437 E CA 2.121 58.529 56.400 0.014 0.000 0.809 437 E CB -0.707 28.870 29.700 -0.205 0.000 0.749 437 E HN 0.434 nan 8.360 nan 0.000 0.450 438 G N 0.067 108.983 108.800 0.192 0.000 2.422 438 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 438 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 438 G C 1.718 176.735 174.900 0.195 0.000 1.146 438 G CA 1.197 46.432 45.100 0.225 0.000 0.769 438 G HN 0.485 nan 8.290 nan 0.000 0.547 439 A N 0.248 123.172 122.820 0.172 0.000 1.883 439 A HA 0.015 4.335 4.320 0.000 0.000 0.217 439 A C 2.623 180.271 177.584 0.107 0.000 1.186 439 A CA 2.014 54.135 52.037 0.139 0.000 0.624 439 A CB -0.691 18.379 19.000 0.117 0.000 0.822 439 A HN 0.281 nan 8.150 nan 0.000 0.444 440 V N 0.098 120.066 119.914 0.091 0.000 2.295 440 V HA -0.267 3.853 4.120 0.000 0.000 0.246 440 V C 2.542 178.677 176.094 0.069 0.000 1.049 440 V CA 2.220 64.560 62.300 0.066 0.000 1.024 440 V CB -0.813 31.042 31.823 0.053 0.000 0.648 440 V HN 0.745 nan 8.190 nan 0.000 0.447 441 E N 0.461 120.722 120.200 0.101 0.000 2.070 441 E HA -0.282 4.068 4.350 0.000 0.000 0.197 441 E C 2.222 178.862 176.600 0.068 0.000 1.004 441 E CA 1.777 58.244 56.400 0.112 0.000 0.805 441 E CB -0.173 29.642 29.700 0.192 0.000 0.744 441 E HN 0.556 nan 8.360 nan 0.000 0.451 442 A N 0.623 123.505 122.820 0.102 0.000 1.898 442 A HA -0.035 4.285 4.320 0.000 0.000 0.216 442 A C 2.420 180.025 177.584 0.035 0.000 1.181 442 A CA 1.607 53.695 52.037 0.085 0.000 0.620 442 A CB -0.995 18.102 19.000 0.161 0.000 0.819 442 A HN 0.443 nan 8.150 nan 0.000 0.442 443 G N -0.343 108.483 108.800 0.044 0.000 2.418 443 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 443 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 443 G C 1.438 176.325 174.900 -0.022 0.000 1.158 443 G CA 0.980 46.093 45.100 0.021 0.000 0.771 443 G HN 0.645 nan 8.290 nan 0.000 0.545 444 E N -0.234 119.948 120.200 -0.030 0.000 2.107 444 E HA -0.049 4.301 4.350 0.000 0.000 0.191 444 E C 2.523 179.048 176.600 -0.124 0.000 0.982 444 E CA 0.239 56.604 56.400 -0.058 0.000 0.809 444 E CB -0.103 29.578 29.700 -0.032 0.000 0.756 444 E HN 0.297 nan 8.360 nan 0.000 0.459 445 R N 1.171 121.563 120.500 -0.179 0.000 2.075 445 R HA -0.106 4.234 4.340 0.000 0.000 0.232 445 R C 2.190 178.316 176.300 -0.291 0.000 1.126 445 R CA 1.362 57.245 56.100 -0.362 0.000 0.963 445 R CB -0.227 29.701 30.300 -0.621 0.000 0.858 445 R HN 0.131 nan 8.270 nan 0.000 0.435 446 A N 0.997 123.720 122.820 -0.163 0.000 1.902 446 A HA -0.091 4.229 4.320 0.000 0.000 0.217 446 A C 2.420 179.895 177.584 -0.181 0.000 1.181 446 A CA 1.767 53.746 52.037 -0.097 0.000 0.623 446 A CB -0.764 18.239 19.000 0.007 0.000 0.818 446 A HN 0.541 nan 8.150 nan 0.000 0.443 447 A N -0.182 122.548 122.820 -0.149 0.000 1.883 447 A HA -0.208 4.112 4.320 0.000 0.000 0.217 447 A C 2.259 179.719 177.584 -0.207 0.000 1.186 447 A CA 1.669 53.609 52.037 -0.162 0.000 0.624 447 A CB -0.495 18.445 19.000 -0.099 0.000 0.822 447 A HN 0.553 nan 8.150 nan 0.000 0.444 448 R N -0.563 119.822 120.500 -0.192 0.000 2.115 448 R HA -0.084 4.256 4.340 0.000 0.000 0.230 448 R C 2.052 178.232 176.300 -0.199 0.000 1.111 448 R CA 1.236 57.231 56.100 -0.175 0.000 0.976 448 R CB -0.275 29.929 30.300 -0.160 0.000 0.870 448 R HN 0.686 nan 8.270 nan 0.000 0.445 449 E N 0.650 120.692 120.200 -0.264 0.000 2.085 449 E HA -0.202 4.148 4.350 0.000 0.000 0.194 449 E C 1.962 178.247 176.600 -0.524 0.000 0.994 449 E CA 1.159 57.389 56.400 -0.283 0.000 0.801 449 E CB -0.094 29.470 29.700 -0.228 0.000 0.743 449 E HN 0.335 nan 8.360 nan 0.000 0.453 450 I N 0.862 120.994 120.570 -0.729 0.000 2.252 450 I HA -0.266 3.904 4.170 0.000 0.000 0.245 450 I C 2.306 178.102 176.117 -0.535 0.000 1.102 450 I CA 0.824 61.597 61.300 -0.878 0.000 1.385 450 I CB -0.130 37.410 38.000 -0.767 0.000 1.064 450 I HN 0.104 nan 8.210 nan 0.000 0.414 451 L N -0.074 120.962 121.223 -0.311 0.000 2.079 451 L HA -0.288 4.052 4.340 0.000 0.000 0.210 451 L C 2.703 179.501 176.870 -0.120 0.000 1.081 451 L CA 1.598 56.333 54.840 -0.176 0.000 0.752 451 L CB -0.898 41.095 42.059 -0.110 0.000 0.896 451 L HN 0.372 nan 8.230 nan 0.000 0.433 452 H N 0.061 119.019 119.070 -0.188 0.000 2.357 452 H HA -0.079 4.477 4.556 0.000 0.000 0.301 452 H C 2.128 177.393 175.328 -0.106 0.000 1.082 452 H CA 1.383 57.361 56.048 -0.115 0.000 1.342 452 H CB 0.069 29.781 29.762 -0.083 0.000 1.389 452 H HN 0.243 nan 8.280 nan 0.000 0.511 453 A N 0.452 123.094 122.820 -0.296 0.000 1.978 453 A HA -0.146 4.174 4.320 0.000 0.000 0.220 453 A C 2.248 179.727 177.584 -0.175 0.000 1.170 453 A CA 1.772 53.650 52.037 -0.265 0.000 0.636 453 A CB -0.620 18.194 19.000 -0.310 0.000 0.810 453 A HN 0.562 nan 8.150 nan 0.000 0.448 454 M N -1.336 118.149 119.600 -0.192 0.000 2.618 454 M HA 0.166 4.646 4.480 0.000 0.000 0.240 454 M C 1.299 177.557 176.300 -0.070 0.000 1.123 454 M CA 0.742 56.005 55.300 -0.062 0.000 1.060 454 M CB 0.188 32.760 32.600 -0.047 0.000 1.535 454 M HN 0.603 nan 8.290 nan 0.000 0.507 455 G N 1.050 109.769 108.800 -0.134 0.000 2.147 455 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 455 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 455 G C 0.875 175.746 174.900 -0.048 0.000 1.005 455 G CA 0.374 45.412 45.100 -0.104 0.000 0.713 455 G HN 0.454 nan 8.290 nan 0.000 0.515 456 K N -0.571 119.802 120.400 -0.045 0.000 2.262 456 K HA 0.276 4.596 4.320 0.000 0.000 0.200 456 K C 1.387 177.987 176.600 -0.000 0.000 1.049 456 K CA 1.287 57.561 56.287 -0.023 0.000 0.979 456 K CB 0.337 32.816 32.500 -0.035 0.000 0.773 456 K HN 0.823 nan 8.250 nan 0.000 0.474 457 I N -1.556 119.030 120.570 0.026 0.000 2.865 457 I HA 0.442 4.612 4.170 0.000 0.000 0.302 457 I C -2.952 173.254 176.117 0.148 0.000 1.140 457 I CA -2.934 58.400 61.300 0.057 0.000 1.021 457 I CB 2.330 40.348 38.000 0.031 0.000 1.233 457 I HN -0.254 nan 8.210 nan 0.000 0.427 458 P HA 0.113 nan 4.420 nan 0.000 0.274 458 P C 0.200 177.524 177.300 0.040 0.000 1.237 458 P CA -0.019 63.161 63.100 0.134 0.000 0.793 458 P CB 1.103 32.843 31.700 0.065 0.000 0.977 459 E N 0.316 120.452 120.200 -0.107 0.000 2.160 459 E HA -0.262 4.088 4.350 0.000 0.000 0.195 459 E C 1.083 177.599 176.600 -0.141 0.000 0.991 459 E CA 1.299 57.447 56.400 -0.420 0.000 0.810 459 E CB -0.197 29.331 29.700 -0.288 0.000 0.742 459 E HN 0.358 nan 8.360 nan 0.000 0.466 460 D N 0.250 120.627 120.400 -0.038 0.000 2.265 460 D HA -0.139 4.501 4.640 0.000 0.000 0.208 460 D C 0.995 177.316 176.300 0.034 0.000 0.977 460 D CA 0.915 54.923 54.000 0.014 0.000 0.871 460 D CB 0.095 40.906 40.800 0.019 0.000 0.925 460 D HN 0.288 nan 8.370 nan 0.000 0.485 461 E N -1.066 119.139 120.200 0.009 0.000 2.481 461 E HA 0.137 4.487 4.350 0.000 0.000 0.198 461 E C 1.830 178.424 176.600 -0.010 0.000 1.027 461 E CA -0.267 56.141 56.400 0.014 0.000 0.900 461 E CB 0.523 30.228 29.700 0.008 0.000 0.993 461 E HN 0.312 nan 8.360 nan 0.000 0.482 462 I N -0.016 120.535 120.570 -0.033 0.000 2.179 462 I HA -0.182 3.988 4.170 0.000 0.000 0.242 462 I C 0.435 176.416 176.117 -0.225 0.000 1.088 462 I CA 1.120 62.335 61.300 -0.142 0.000 1.357 462 I CB 0.078 37.986 38.000 -0.154 0.000 1.051 462 I HN 0.106 nan 8.210 nan 0.000 0.409 463 W N 1.645 122.940 121.300 -0.008 0.000 2.316 463 W HA 0.474 5.134 4.660 -0.000 0.000 0.308 463 W C 0.132 176.655 176.519 0.007 0.000 1.106 463 W CA -0.238 57.114 57.345 0.011 0.000 1.262 463 W CB 0.537 30.005 29.460 0.014 0.000 1.233 463 W HN -0.030 nan 8.180 nan 0.000 0.447 464 Q N 2.701 122.612 119.800 0.186 0.000 2.333 464 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 464 Q C 0.196 176.270 176.000 0.124 0.000 1.012 464 Q CA -0.550 55.323 55.803 0.117 0.000 0.824 464 Q CB 1.560 30.331 28.738 0.055 0.000 1.290 464 Q HN 0.537 nan 8.270 nan 0.000 0.449 465 S N 2.449 118.205 115.700 0.094 0.000 2.593 465 S HA 0.265 4.735 4.470 0.000 0.000 0.269 465 S C -0.226 174.414 174.600 0.067 0.000 1.334 465 S CA -0.564 57.681 58.200 0.076 0.000 1.015 465 S CB 1.337 64.565 63.200 0.047 0.000 0.912 465 S HN 0.672 nan 8.310 nan 0.000 0.541 466 E N 1.130 121.371 120.200 0.068 0.000 2.199 466 E HA 0.575 4.925 4.350 0.000 0.000 0.265 466 E C -2.768 173.862 176.600 0.050 0.000 0.882 466 E CA -2.149 54.289 56.400 0.063 0.000 0.759 466 E CB 0.994 30.744 29.700 0.083 0.000 1.148 466 E HN 0.550 nan 8.360 nan 0.000 0.412 467 P HA 0.066 nan 4.420 nan 0.000 0.269 467 P C -0.779 176.540 177.300 0.032 0.000 1.209 467 P CA -0.182 62.936 63.100 0.030 0.000 0.776 467 P CB 0.514 32.229 31.700 0.024 0.000 0.876 468 E N 1.530 121.747 120.200 0.027 0.000 2.384 468 E HA 0.098 4.448 4.350 0.000 0.000 0.266 468 E C -0.087 176.524 176.600 0.020 0.000 1.012 468 E CA -0.312 56.104 56.400 0.027 0.000 0.901 468 E CB 0.406 30.119 29.700 0.022 0.000 0.967 468 E HN 0.375 nan 8.360 nan 0.000 0.435 469 S N 2.845 118.554 115.700 0.016 0.000 2.552 469 S HA -0.041 4.429 4.470 0.000 0.000 0.289 469 S C 1.164 175.769 174.600 0.009 0.000 1.304 469 S CA -0.117 58.090 58.200 0.011 0.000 1.063 469 S CB 0.827 64.028 63.200 0.002 0.000 0.848 469 S HN 0.536 nan 8.310 nan 0.000 0.499 470 V N 1.910 121.831 119.914 0.011 0.000 2.788 470 V HA 0.056 4.176 4.120 0.000 0.000 0.251 470 V C 1.571 177.669 176.094 0.008 0.000 1.068 470 V CA 1.453 63.759 62.300 0.009 0.000 1.090 470 V CB -0.624 31.205 31.823 0.011 0.000 0.710 470 V HN 0.819 nan 8.190 nan 0.000 0.467 471 D N 1.087 121.492 120.400 0.008 0.000 2.213 471 D HA 0.065 4.705 4.640 0.000 0.000 0.205 471 D C 0.754 177.051 176.300 -0.004 0.000 0.961 471 D CA 1.234 55.239 54.000 0.007 0.000 0.853 471 D CB 0.661 41.470 40.800 0.015 0.000 0.967 471 D HN 0.504 nan 8.370 nan 0.000 0.496 472 V N 3.763 123.669 119.914 -0.013 0.000 2.313 472 V HA 0.201 4.321 4.120 0.000 0.000 0.262 472 V C -2.371 173.710 176.094 -0.021 0.000 1.011 472 V CA -1.327 60.955 62.300 -0.029 0.000 0.858 472 V CB 1.249 33.036 31.823 -0.059 0.000 1.104 472 V HN -0.050 nan 8.190 nan 0.000 0.456 473 P HA 0.378 nan 4.420 nan 0.000 0.275 473 P C -0.437 176.861 177.300 -0.005 0.000 1.228 473 P CA -0.004 63.093 63.100 -0.004 0.000 0.786 473 P CB 1.588 33.288 31.700 -0.001 0.000 0.927 474 A N 3.203 126.026 122.820 0.004 0.000 2.260 474 A HA 0.310 4.630 4.320 0.000 0.000 0.314 474 A C 0.266 177.855 177.584 0.007 0.000 1.257 474 A CA -0.583 51.459 52.037 0.009 0.000 0.871 474 A CB 0.290 19.306 19.000 0.027 0.000 1.166 474 A HN 0.457 nan 8.150 nan 0.000 0.522 475 Q N 2.959 122.761 119.800 0.003 0.000 2.293 475 Q HA 0.295 4.635 4.340 0.000 0.000 0.251 475 Q C -2.253 173.748 176.000 0.002 0.000 0.930 475 Q CA -1.611 54.193 55.803 0.002 0.000 0.893 475 Q CB 0.939 29.677 28.738 0.000 0.000 1.215 475 Q HN 0.555 nan 8.270 nan 0.000 0.425 476 P HA 0.124 nan 4.420 nan 0.000 0.272 476 P C -0.323 176.972 177.300 -0.009 0.000 1.223 476 P CA -0.229 62.867 63.100 -0.006 0.000 0.784 476 P CB 0.695 32.390 31.700 -0.008 0.000 0.923 477 I N 2.451 123.011 120.570 -0.017 0.000 2.396 477 I HA 0.143 4.313 4.170 0.000 0.000 0.289 477 I C 1.252 177.356 176.117 -0.021 0.000 1.056 477 I CA 0.260 61.548 61.300 -0.020 0.000 1.365 477 I CB 0.003 37.983 38.000 -0.033 0.000 1.407 477 I HN 0.409 nan 8.210 nan 0.000 0.509 478 T N 2.204 116.750 114.554 -0.014 0.000 2.940 478 T HA 0.805 5.155 4.350 0.000 0.000 0.288 478 T C 0.031 174.719 174.700 -0.020 0.000 1.033 478 T CA -0.681 61.411 62.100 -0.013 0.000 1.033 478 T CB 2.156 71.024 68.868 -0.001 0.000 1.079 478 T HN 0.632 nan 8.240 nan 0.000 0.496 479 T N -1.163 113.375 114.554 -0.025 0.000 2.916 479 T HA 0.719 5.069 4.350 0.000 0.000 0.292 479 T C 0.266 174.961 174.700 -0.009 0.000 1.055 479 T CA -0.788 61.288 62.100 -0.039 0.000 1.009 479 T CB 1.295 70.116 68.868 -0.079 0.000 1.118 479 T HN 0.997 nan 8.240 nan 0.000 0.497 480 T N -0.513 114.039 114.554 -0.003 0.000 2.899 480 T HA 0.392 4.742 4.350 0.000 0.000 0.284 480 T C 0.850 175.599 174.700 0.081 0.000 1.004 480 T CA -0.854 61.280 62.100 0.056 0.000 1.043 480 T CB 0.610 69.516 68.868 0.063 0.000 1.013 480 T HN 0.529 nan 8.240 nan 0.000 0.518 481 F N 1.001 120.966 119.950 0.025 0.000 2.120 481 F HA -0.064 4.463 4.527 0.000 0.000 0.300 481 F C 1.892 177.750 175.800 0.097 0.000 1.095 481 F CA 1.499 59.550 58.000 0.085 0.000 1.249 481 F CB -0.467 38.590 39.000 0.094 0.000 0.995 481 F HN 0.522 nan 8.300 nan 0.000 0.480 482 L N -0.080 121.250 121.223 0.178 0.000 2.056 482 L HA -0.197 4.143 4.340 0.000 0.000 0.207 482 L C 2.400 179.258 176.870 -0.020 0.000 1.078 482 L CA 1.625 56.520 54.840 0.090 0.000 0.749 482 L CB -0.728 41.420 42.059 0.148 0.000 0.901 482 L HN 0.136 nan 8.230 nan 0.000 0.433 483 E N -0.233 119.946 120.200 -0.035 0.000 2.118 483 E HA -0.232 4.118 4.350 0.000 0.000 0.195 483 E C 2.364 178.850 176.600 -0.191 0.000 0.992 483 E CA 1.085 57.425 56.400 -0.101 0.000 0.804 483 E CB 0.022 29.656 29.700 -0.110 0.000 0.741 483 E HN 0.370 nan 8.360 nan 0.000 0.458 484 R N -0.565 119.759 120.500 -0.294 0.000 2.090 484 R HA -0.041 4.299 4.340 0.000 0.000 0.228 484 R C 1.710 177.622 176.300 -0.646 0.000 1.110 484 R CA 0.994 56.787 56.100 -0.511 0.000 0.973 484 R CB 0.074 29.953 30.300 -0.702 0.000 0.869 484 R HN 0.293 nan 8.270 nan 0.000 0.440 485 H N -0.863 118.007 119.070 -0.334 0.000 2.874 485 H HA 0.206 4.762 4.556 0.000 0.000 0.264 485 H C 0.336 175.554 175.328 -0.184 0.000 1.007 485 H CA -0.194 55.662 56.048 -0.320 0.000 1.207 485 H CB 0.479 29.901 29.762 -0.568 0.000 1.487 485 H HN 0.025 nan 8.280 nan 0.000 0.505 486 L N 4.543 125.738 121.223 -0.046 0.000 2.490 486 L HA 0.047 4.387 4.340 0.000 0.000 0.274 486 L C -1.652 175.201 176.870 -0.028 0.000 1.201 486 L CA -1.372 53.466 54.840 -0.003 0.000 0.869 486 L CB 0.372 42.458 42.059 0.044 0.000 1.123 486 L HN -0.016 nan 8.230 nan 0.000 0.484 487 P HA 0.094 nan 4.420 nan 0.000 0.274 487 P C -0.563 176.694 177.300 -0.072 0.000 1.237 487 P CA -0.548 62.521 63.100 -0.051 0.000 0.793 487 P CB 0.967 32.636 31.700 -0.051 0.000 0.977 488 S N 0.472 116.110 115.700 -0.103 0.000 2.626 488 S HA 0.080 4.550 4.470 0.000 0.000 0.257 488 S C 1.524 175.990 174.600 -0.224 0.000 1.288 488 S CA -0.551 57.562 58.200 -0.144 0.000 0.980 488 S CB -0.381 62.729 63.200 -0.151 0.000 0.975 488 S HN 0.226 nan 8.310 nan 0.000 0.577 489 V N 2.378 122.087 119.914 -0.340 0.000 2.261 489 V HA -0.070 4.050 4.120 0.000 0.000 0.246 489 V C -0.435 175.242 176.094 -0.694 0.000 1.047 489 V CA 1.909 63.917 62.300 -0.487 0.000 1.015 489 V CB -1.914 29.601 31.823 -0.513 0.000 0.642 489 V HN 0.804 nan 8.190 nan 0.000 0.446 490 P HA -0.107 nan 4.420 nan 0.000 0.220 490 P C 1.703 178.805 177.300 -0.331 0.000 1.148 490 P CA 1.937 64.599 63.100 -0.731 0.000 0.803 490 P CB -0.263 31.112 31.700 -0.541 0.000 0.782 491 G N 0.510 109.155 108.800 -0.259 0.000 2.402 491 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 491 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 491 G C 1.524 176.347 174.900 -0.127 0.000 1.162 491 G CA 0.439 45.450 45.100 -0.148 0.000 0.777 491 G HN 0.249 nan 8.290 nan 0.000 0.539 492 L N 0.216 121.348 121.223 -0.151 0.000 2.093 492 L HA 0.167 4.507 4.340 0.000 0.000 0.208 492 L C 2.657 179.464 176.870 -0.105 0.000 1.085 492 L CA 1.151 55.926 54.840 -0.109 0.000 0.755 492 L CB -0.192 41.806 42.059 -0.102 0.000 0.904 492 L HN 0.180 nan 8.230 nan 0.000 0.435 493 L N -1.038 120.093 121.223 -0.153 0.000 2.141 493 L HA -0.149 4.191 4.340 0.000 0.000 0.209 493 L C 2.691 179.516 176.870 -0.075 0.000 1.094 493 L CA 0.998 55.768 54.840 -0.117 0.000 0.763 493 L CB -0.480 41.481 42.059 -0.163 0.000 0.908 493 L HN 0.188 nan 8.230 nan 0.000 0.437 494 R N -0.440 120.011 120.500 -0.083 0.000 2.115 494 R HA -0.103 4.237 4.340 0.000 0.000 0.226 494 R C 2.203 178.482 176.300 -0.036 0.000 1.100 494 R CA 0.923 56.994 56.100 -0.048 0.000 0.980 494 R CB -0.215 30.057 30.300 -0.047 0.000 0.875 494 R HN 0.219 nan 8.270 nan 0.000 0.445 495 L N 0.443 121.640 121.223 -0.043 0.000 2.156 495 L HA -0.085 4.255 4.340 0.000 0.000 0.208 495 L C 1.972 178.828 176.870 -0.023 0.000 1.095 495 L CA 1.342 56.164 54.840 -0.030 0.000 0.770 495 L CB -0.016 42.024 42.059 -0.031 0.000 0.914 495 L HN 0.099 nan 8.230 nan 0.000 0.439 496 I N -1.392 119.162 120.570 -0.027 0.000 2.353 496 I HA -0.145 4.025 4.170 0.000 0.000 0.248 496 I C 2.403 178.513 176.117 -0.012 0.000 1.119 496 I CA 1.162 62.451 61.300 -0.018 0.000 1.417 496 I CB -0.773 37.215 38.000 -0.020 0.000 1.078 496 I HN 0.289 nan 8.210 nan 0.000 0.421 497 G N 0.641 109.433 108.800 -0.013 0.000 2.432 497 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 497 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 497 G C 1.697 176.594 174.900 -0.004 0.000 1.135 497 G CA 0.472 45.569 45.100 -0.006 0.000 0.767 497 G HN 0.250 nan 8.290 nan 0.000 0.550 498 L N 0.349 121.568 121.223 -0.007 0.000 2.179 498 L HA 0.039 4.379 4.340 0.000 0.000 0.208 498 L C 2.945 179.813 176.870 -0.004 0.000 1.096 498 L CA 1.254 56.091 54.840 -0.005 0.000 0.779 498 L CB -0.048 42.007 42.059 -0.007 0.000 0.922 498 L HN 0.121 nan 8.230 nan 0.000 0.443 499 T N -1.868 112.683 114.554 -0.005 0.000 3.035 499 T HA -0.106 4.244 4.350 0.000 0.000 0.268 499 T C 1.622 176.322 174.700 -0.001 0.000 1.109 499 T CA 1.440 63.538 62.100 -0.003 0.000 1.119 499 T CB -0.221 68.644 68.868 -0.004 0.000 0.900 499 T HN 0.345 nan 8.240 nan 0.000 0.503 500 T N 1.166 115.720 114.554 -0.001 0.000 3.072 500 T HA 0.257 4.607 4.350 0.000 0.000 0.266 500 T C 0.984 175.685 174.700 0.002 0.000 1.127 500 T CA 0.734 62.835 62.100 0.001 0.000 1.107 500 T CB -0.741 68.129 68.868 0.003 0.000 0.910 500 T HN 0.567 nan 8.240 nan 0.000 0.513 501 I N 0.000 120.571 120.570 0.001 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.301 61.300 0.002 0.000 1.566 501 I CB 0.000 38.001 38.000 0.002 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494