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 2h4x_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.080 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 K N -0.542 119.765 120.400 -0.156 0.000 2.103 3 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 3 K C -0.600 175.688 176.600 -0.520 0.000 1.052 3 K CA 1.089 57.130 56.287 -0.410 0.000 0.945 3 K CB -0.066 32.062 32.500 -0.619 0.000 0.722 3 K HN 0.613 nan 8.250 nan 0.000 0.443 4 Y N -0.341 119.988 120.300 0.048 0.000 2.576 4 Y HA 0.411 4.961 4.550 -0.000 0.000 0.346 4 Y C -0.766 175.186 175.900 0.087 0.000 1.018 4 Y CA -1.271 56.870 58.100 0.067 0.000 1.050 4 Y CB 2.013 40.523 38.460 0.083 0.000 1.280 4 Y HN -0.345 nan 8.280 nan 0.000 0.474 5 K N 2.490 123.062 120.400 0.286 0.000 2.371 5 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 5 K C -1.709 175.058 176.600 0.278 0.000 0.934 5 K CA -0.827 55.606 56.287 0.244 0.000 0.798 5 K CB 3.019 35.649 32.500 0.217 0.000 1.204 5 K HN 0.605 nan 8.250 nan 0.000 0.427 6 L N 2.965 124.343 121.223 0.258 0.000 2.409 6 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 6 L C -1.645 175.346 176.870 0.201 0.000 0.992 6 L CA -0.940 54.054 54.840 0.256 0.000 0.817 6 L CB 1.526 43.728 42.059 0.239 0.000 1.350 6 L HN 0.532 nan 8.230 nan 0.000 0.411 7 I N 5.135 125.824 120.570 0.197 0.000 2.436 7 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 7 I C -0.182 175.954 176.117 0.031 0.000 1.010 7 I CA -0.359 60.986 61.300 0.075 0.000 1.098 7 I CB 1.742 39.762 38.000 0.033 0.000 1.266 7 I HN 0.768 nan 8.210 nan 0.000 0.434 8 M N 7.553 127.149 119.600 -0.006 0.000 2.619 8 M HA 0.916 5.396 4.480 -0.000 0.000 0.297 8 M C -1.862 174.415 176.300 -0.039 0.000 1.229 8 M CA -0.714 54.570 55.300 -0.026 0.000 0.860 8 M CB 3.141 35.726 32.600 -0.025 0.000 1.741 8 M HN 0.361 nan 8.290 nan 0.000 0.462 9 L N -0.788 120.403 121.223 -0.054 0.000 2.940 9 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 9 L C -1.496 175.321 176.870 -0.088 0.000 1.030 9 L CA -0.969 53.843 54.840 -0.046 0.000 0.928 9 L CB 1.656 43.691 42.059 -0.041 0.000 1.506 9 L HN 0.988 nan 8.230 nan 0.000 0.405 10 R N -0.713 119.726 120.500 -0.102 0.000 2.589 10 R HA 0.696 5.036 4.340 -0.000 0.000 0.293 10 R C -0.594 175.568 176.300 -0.229 0.000 0.963 10 R CA -0.697 55.273 56.100 -0.215 0.000 0.905 10 R CB 1.115 31.287 30.300 -0.213 0.000 1.144 10 R HN 0.902 nan 8.270 nan 0.000 0.459 11 H N 0.624 119.636 119.070 -0.098 0.000 2.767 11 H HA 0.362 4.918 4.556 -0.000 0.000 0.380 11 H C 0.657 175.970 175.328 -0.024 0.000 1.409 11 H CA -0.015 55.991 56.048 -0.070 0.000 1.463 11 H CB 0.085 29.795 29.762 -0.088 0.000 1.514 11 H HN 0.860 nan 8.280 nan 0.000 0.619 12 G N -0.525 108.369 108.800 0.157 0.000 2.535 12 G HA2 0.171 4.131 3.960 -0.000 0.000 0.282 12 G HA3 0.171 4.131 3.960 -0.000 0.000 0.282 12 G C -0.538 174.467 174.900 0.175 0.000 1.350 12 G CA -0.848 44.313 45.100 0.103 0.000 1.039 12 G HN 0.794 nan 8.290 nan 0.000 0.509 13 E N -1.172 119.084 120.200 0.095 0.000 2.436 13 E HA 0.366 4.715 4.350 -0.000 0.000 0.262 13 E C 0.472 177.118 176.600 0.076 0.000 1.063 13 E CA 0.625 57.078 56.400 0.088 0.000 0.944 13 E CB 0.609 30.340 29.700 0.052 0.000 0.950 13 E HN 0.527 nan 8.360 nan 0.000 0.444 14 G N -0.398 108.446 108.800 0.073 0.000 2.730 14 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 14 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 14 G C 0.352 175.283 174.900 0.050 0.000 1.341 14 G CA -0.090 45.022 45.100 0.020 0.000 0.932 14 G HN 0.512 nan 8.290 nan 0.000 0.481 15 A N -0.648 122.188 122.820 0.026 0.000 1.948 15 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 15 A C 1.703 179.453 177.584 0.277 0.000 1.177 15 A CA 1.575 53.681 52.037 0.115 0.000 0.636 15 A CB -0.557 18.504 19.000 0.100 0.000 0.815 15 A HN 0.631 nan 8.150 nan 0.000 0.449 16 W N 0.453 121.746 121.300 -0.011 0.000 2.961 16 W HA 0.074 4.734 4.660 -0.000 0.000 0.240 16 W C 1.552 178.051 176.519 -0.032 0.000 1.305 16 W CA 0.187 57.516 57.345 -0.026 0.000 1.465 16 W CB -1.241 28.196 29.460 -0.038 0.000 1.135 16 W HN 0.475 nan 8.180 nan 0.000 0.688 17 N N 0.476 119.288 118.700 0.187 0.000 2.173 17 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 17 N C 2.244 177.784 175.510 0.051 0.000 1.025 17 N CA 2.674 55.782 53.050 0.097 0.000 0.852 17 N CB -0.313 38.223 38.487 0.082 0.000 0.998 17 N HN 0.093 nan 8.380 nan 0.000 0.427 18 K N 1.235 121.671 120.400 0.060 0.000 2.097 18 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 18 K C 1.720 178.324 176.600 0.008 0.000 1.050 18 K CA 1.392 57.697 56.287 0.030 0.000 0.938 18 K CB -0.735 31.788 32.500 0.038 0.000 0.718 18 K HN 0.348 nan 8.250 nan 0.000 0.442 19 E N -0.062 120.149 120.200 0.018 0.000 2.427 19 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 19 E C -0.012 176.515 176.600 -0.121 0.000 1.028 19 E CA 0.070 56.437 56.400 -0.054 0.000 0.864 19 E CB 0.044 29.692 29.700 -0.085 0.000 0.813 19 E HN 0.559 nan 8.360 nan 0.000 0.514 20 N N 1.551 120.196 118.700 -0.091 0.000 2.696 20 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 20 N C -1.414 173.928 175.510 -0.280 0.000 1.031 20 N CA 0.651 53.609 53.050 -0.154 0.000 0.730 20 N CB -0.794 37.607 38.487 -0.143 0.000 0.894 20 N HN 0.123 nan 8.380 nan 0.000 0.544 21 R N 0.436 120.769 120.500 -0.279 0.000 2.670 21 R HA 0.347 4.687 4.340 -0.000 0.000 0.289 21 R C -0.254 175.921 176.300 -0.208 0.000 0.965 21 R CA -0.835 55.012 56.100 -0.422 0.000 0.899 21 R CB 0.699 30.527 30.300 -0.787 0.000 1.173 21 R HN 0.034 nan 8.270 nan 0.000 0.456 22 F N 1.041 120.912 119.950 -0.132 0.000 2.590 22 F HA -0.064 4.463 4.527 -0.000 0.000 0.389 22 F C 1.567 177.501 175.800 0.223 0.000 1.049 22 F CA -0.006 57.947 58.000 -0.077 0.000 1.199 22 F CB 0.352 39.138 39.000 -0.357 0.000 1.058 22 F HN 0.571 nan 8.300 nan 0.000 0.556 23 C N 1.716 121.317 119.300 0.501 0.000 2.543 23 C HA 0.129 4.589 4.460 -0.000 0.000 0.289 23 C C 2.178 177.322 174.990 0.256 0.000 1.368 23 C CA 1.160 60.440 59.018 0.436 0.000 1.778 23 C CB -0.583 27.297 27.740 0.233 0.000 2.155 23 C HN 1.086 nan 8.230 nan 0.000 0.529 24 S N -0.700 115.169 115.700 0.283 0.000 4.054 24 S HA -0.337 4.132 4.470 -0.000 0.000 0.618 24 S C 0.544 175.220 174.600 0.126 0.000 2.026 24 S CA 1.948 60.296 58.200 0.246 0.000 4.205 24 S CB -1.764 61.612 63.200 0.292 0.000 0.233 24 S HN 0.693 nan 8.310 nan 0.000 0.612 25 W N 2.569 123.690 121.300 -0.298 0.000 2.825 25 W HA 0.302 4.962 4.660 -0.000 0.000 0.243 25 W C 0.849 177.213 176.519 -0.258 0.000 1.293 25 W CA 0.343 57.475 57.345 -0.356 0.000 1.403 25 W CB -1.007 28.072 29.460 -0.636 0.000 1.134 25 W HN 0.350 nan 8.180 nan 0.000 0.666 26 V N 1.992 121.885 119.914 -0.035 0.000 2.485 26 V HA -0.136 3.984 4.120 -0.000 0.000 0.287 26 V C 0.597 176.579 176.094 -0.186 0.000 1.022 26 V CA 0.101 62.329 62.300 -0.120 0.000 1.067 26 V CB 0.499 32.146 31.823 -0.292 0.000 0.967 26 V HN -0.163 nan 8.190 nan 0.000 0.479 27 D N 4.248 124.561 120.400 -0.146 0.000 2.885 27 D HA 0.031 4.671 4.640 -0.000 0.000 0.234 27 D C 0.577 176.754 176.300 -0.205 0.000 1.129 27 D CA 0.228 54.130 54.000 -0.164 0.000 0.991 27 D CB -0.111 40.619 40.800 -0.117 0.000 1.137 27 D HN 0.673 nan 8.370 nan 0.000 0.459 28 Q N 1.151 120.776 119.800 -0.291 0.000 2.352 28 Q HA 0.104 4.443 4.340 -0.000 0.000 0.260 28 Q C -0.078 175.772 176.000 -0.250 0.000 0.976 28 Q CA -0.221 55.383 55.803 -0.332 0.000 0.881 28 Q CB 0.808 29.237 28.738 -0.514 0.000 1.235 28 Q HN 0.139 nan 8.270 nan 0.000 0.419 29 K N 2.488 122.760 120.400 -0.214 0.000 2.090 29 K HA 0.306 4.625 4.320 -0.000 0.000 0.250 29 K C -0.266 176.222 176.600 -0.186 0.000 1.004 29 K CA -0.538 55.629 56.287 -0.200 0.000 0.919 29 K CB 0.670 33.056 32.500 -0.190 0.000 1.045 29 K HN 0.560 nan 8.250 nan 0.000 0.471 30 L N 2.247 123.356 121.223 -0.190 0.000 2.452 30 L HA 0.025 4.365 4.340 -0.000 0.000 0.267 30 L C 0.643 177.453 176.870 -0.100 0.000 1.188 30 L CA -0.403 54.363 54.840 -0.124 0.000 0.821 30 L CB 0.104 42.098 42.059 -0.109 0.000 1.102 30 L HN 0.771 nan 8.230 nan 0.000 0.470 31 N N -0.414 118.256 118.700 -0.051 0.000 2.604 31 N HA 0.222 4.962 4.740 -0.000 0.000 0.297 31 N C 0.511 176.005 175.510 -0.026 0.000 1.266 31 N CA -0.707 52.322 53.050 -0.036 0.000 0.961 31 N CB 0.413 38.894 38.487 -0.010 0.000 1.166 31 N HN 0.414 nan 8.380 nan 0.000 0.601 32 S N -0.306 115.385 115.700 -0.016 0.000 2.365 32 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 32 S C 1.357 175.958 174.600 0.000 0.000 1.039 32 S CA 1.594 59.789 58.200 -0.008 0.000 1.033 32 S CB -0.551 62.648 63.200 -0.002 0.000 0.887 32 S HN 0.655 nan 8.310 nan 0.000 0.447 33 E N 0.432 120.635 120.200 0.006 0.000 2.077 33 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 33 E C 2.404 179.013 176.600 0.015 0.000 0.989 33 E CA 0.906 57.313 56.400 0.011 0.000 0.800 33 E CB -0.440 29.269 29.700 0.014 0.000 0.746 33 E HN 0.582 nan 8.360 nan 0.000 0.452 34 G N 0.890 109.700 108.800 0.016 0.000 2.422 34 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 34 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 34 G C 1.547 176.459 174.900 0.021 0.000 1.146 34 G CA 0.627 45.744 45.100 0.028 0.000 0.769 34 G HN 0.088 nan 8.290 nan 0.000 0.547 35 M N -0.170 119.432 119.600 0.005 0.000 2.132 35 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 35 M C 2.407 178.720 176.300 0.021 0.000 1.065 35 M CA 1.367 56.672 55.300 0.009 0.000 1.122 35 M CB -0.133 32.465 32.600 -0.003 0.000 1.365 35 M HN 0.154 nan 8.290 nan 0.000 0.411 36 E N 0.885 121.095 120.200 0.018 0.000 2.110 36 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 36 E C 1.652 178.266 176.600 0.023 0.000 0.988 36 E CA 1.418 57.831 56.400 0.021 0.000 0.804 36 E CB -0.032 29.678 29.700 0.017 0.000 0.745 36 E HN 0.444 nan 8.360 nan 0.000 0.458 37 E N -0.466 119.747 120.200 0.022 0.000 2.118 37 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 37 E C 1.943 178.557 176.600 0.023 0.000 0.992 37 E CA 0.980 57.392 56.400 0.021 0.000 0.804 37 E CB -0.172 29.541 29.700 0.021 0.000 0.741 37 E HN 0.355 nan 8.360 nan 0.000 0.458 38 A N 1.318 124.155 122.820 0.028 0.000 1.898 38 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 38 A C 2.031 179.635 177.584 0.033 0.000 1.181 38 A CA 1.125 53.179 52.037 0.029 0.000 0.620 38 A CB -0.318 18.702 19.000 0.034 0.000 0.819 38 A HN 0.082 nan 8.150 nan 0.000 0.442 39 R N -0.237 120.285 120.500 0.037 0.000 2.096 39 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 39 R C 1.706 178.030 176.300 0.039 0.000 1.127 39 R CA 1.340 57.465 56.100 0.041 0.000 0.968 39 R CB -0.365 29.958 30.300 0.039 0.000 0.861 39 R HN 0.507 nan 8.270 nan 0.000 0.440 40 N N 0.556 119.276 118.700 0.033 0.000 2.188 40 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 40 N C 1.823 177.355 175.510 0.037 0.000 1.018 40 N CA 1.093 54.163 53.050 0.033 0.000 0.858 40 N CB -0.453 38.050 38.487 0.027 0.000 0.989 40 N HN 0.221 nan 8.380 nan 0.000 0.426 41 C N 0.419 119.738 119.300 0.032 0.000 2.432 41 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 41 C C 2.808 177.825 174.990 0.045 0.000 1.249 41 C CA 0.863 59.899 59.018 0.029 0.000 1.725 41 C CB -1.398 26.349 27.740 0.012 0.000 2.028 41 C HN 0.526 nan 8.230 nan 0.000 0.477 42 G N 0.441 109.272 108.800 0.052 0.000 2.440 42 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 42 G C 1.685 176.635 174.900 0.084 0.000 1.154 42 G CA 0.828 45.974 45.100 0.075 0.000 0.767 42 G HN 0.624 nan 8.290 nan 0.000 0.552 43 K N -0.286 120.155 120.400 0.068 0.000 2.097 43 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 43 K C 2.548 179.194 176.600 0.076 0.000 1.049 43 K CA 1.347 57.675 56.287 0.067 0.000 0.933 43 K CB -0.112 32.420 32.500 0.053 0.000 0.717 43 K HN 0.269 nan 8.250 nan 0.000 0.442 44 Q N 1.334 121.177 119.800 0.072 0.000 2.119 44 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 44 Q C 1.784 177.853 176.000 0.115 0.000 0.972 44 Q CA 1.414 57.265 55.803 0.081 0.000 0.847 44 Q CB -0.128 28.649 28.738 0.065 0.000 0.903 44 Q HN 0.287 nan 8.270 nan 0.000 0.433 45 L N 0.029 121.320 121.223 0.114 0.000 2.156 45 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 45 L C 2.499 179.520 176.870 0.251 0.000 1.095 45 L CA 1.306 56.250 54.840 0.173 0.000 0.770 45 L CB -0.416 41.723 42.059 0.133 0.000 0.914 45 L HN 0.210 nan 8.230 nan 0.000 0.439 46 K N 0.660 121.158 120.400 0.164 0.000 2.097 46 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 46 K C 2.106 178.772 176.600 0.109 0.000 1.050 46 K CA 1.182 57.546 56.287 0.129 0.000 0.938 46 K CB -0.052 32.507 32.500 0.099 0.000 0.718 46 K HN 0.244 nan 8.250 nan 0.000 0.442 47 A N 0.877 123.762 122.820 0.107 0.000 2.070 47 A HA -0.055 4.264 4.320 -0.000 0.000 0.220 47 A C 1.663 179.301 177.584 0.091 0.000 1.159 47 A CA 1.015 53.103 52.037 0.085 0.000 0.656 47 A CB -0.275 18.772 19.000 0.079 0.000 0.800 47 A HN 0.338 nan 8.150 nan 0.000 0.453 48 L N -1.468 119.845 121.223 0.150 0.000 2.700 48 L HA 0.176 4.515 4.340 -0.000 0.000 0.234 48 L C -0.019 176.840 176.870 -0.018 0.000 1.156 48 L CA 0.085 55.005 54.840 0.134 0.000 0.946 48 L CB -0.590 41.673 42.059 0.341 0.000 1.216 48 L HN 0.530 nan 8.230 nan 0.000 0.493 49 N N -1.272 117.432 118.700 0.007 0.000 2.741 49 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 49 N C -0.298 175.100 175.510 -0.186 0.000 1.115 49 N CA 0.080 53.081 53.050 -0.081 0.000 0.724 49 N CB -1.524 36.886 38.487 -0.129 0.000 1.090 49 N HN 0.141 nan 8.380 nan 0.000 0.558 50 F N 1.844 121.702 119.950 -0.153 0.000 2.538 50 F HA 0.118 4.645 4.527 -0.000 0.000 0.371 50 F C 1.140 176.693 175.800 -0.412 0.000 1.087 50 F CA 0.453 58.236 58.000 -0.360 0.000 1.250 50 F CB 0.521 39.207 39.000 -0.524 0.000 1.110 50 F HN -0.005 nan 8.300 nan 0.000 0.570 51 E N 4.508 124.522 120.200 -0.310 0.000 2.331 51 E HA 0.227 4.577 4.350 -0.000 0.000 0.243 51 E C -1.030 175.440 176.600 -0.216 0.000 0.925 51 E CA -0.488 55.804 56.400 -0.180 0.000 0.760 51 E CB 0.908 30.576 29.700 -0.054 0.000 1.254 51 E HN 0.353 nan 8.360 nan 0.000 0.419 52 F N 1.441 121.412 119.950 0.035 0.000 2.410 52 F HA 0.110 4.637 4.527 -0.000 0.000 0.334 52 F C 1.501 177.254 175.800 -0.078 0.000 1.134 52 F CA 0.051 58.048 58.000 -0.006 0.000 1.227 52 F CB 0.823 39.794 39.000 -0.048 0.000 1.194 52 F HN 0.407 nan 8.300 nan 0.000 0.571 53 D N 0.944 121.446 120.400 0.170 0.000 2.454 53 D HA 0.169 4.808 4.640 -0.000 0.000 0.219 53 D C -0.420 175.885 176.300 0.009 0.000 1.081 53 D CA 0.560 54.606 54.000 0.078 0.000 0.867 53 D CB 1.068 41.928 40.800 0.100 0.000 1.054 53 D HN 0.160 nan 8.370 nan 0.000 0.500 54 L N 0.577 121.799 121.223 -0.000 0.000 2.545 54 L HA 0.376 4.716 4.340 -0.000 0.000 0.258 54 L C -1.921 174.806 176.870 -0.238 0.000 0.942 54 L CA -0.786 53.954 54.840 -0.167 0.000 0.855 54 L CB 2.283 44.222 42.059 -0.200 0.000 1.374 54 L HN -0.322 nan 8.230 nan 0.000 0.411 55 V N 4.208 123.886 119.914 -0.394 0.000 2.588 55 V HA 0.576 4.695 4.120 -0.000 0.000 0.304 55 V C -0.864 174.956 176.094 -0.456 0.000 1.042 55 V CA -0.396 61.694 62.300 -0.350 0.000 0.877 55 V CB 1.740 33.395 31.823 -0.279 0.000 0.996 55 V HN 0.566 nan 8.190 nan 0.000 0.425 56 F N 2.586 122.502 119.950 -0.057 0.000 2.469 56 F HA 0.766 5.293 4.527 -0.000 0.000 0.332 56 F C 0.592 176.372 175.800 -0.034 0.000 1.103 56 F CA -0.329 57.676 58.000 0.009 0.000 0.979 56 F CB 2.391 41.443 39.000 0.088 0.000 1.137 56 F HN 0.610 nan 8.300 nan 0.000 0.463 57 T N -1.538 113.097 114.554 0.135 0.000 2.804 57 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 57 T C -0.194 174.496 174.700 -0.016 0.000 1.099 57 T CA -0.674 61.422 62.100 -0.007 0.000 1.011 57 T CB 1.347 70.141 68.868 -0.123 0.000 1.291 57 T HN 0.610 nan 8.240 nan 0.000 0.523 58 S N -0.171 115.496 115.700 -0.054 0.000 2.666 58 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 58 S C 1.299 175.836 174.600 -0.104 0.000 1.149 58 S CA -0.072 58.096 58.200 -0.053 0.000 1.020 58 S CB 0.492 63.749 63.200 0.095 0.000 1.127 58 S HN 1.605 nan 8.310 nan 0.000 0.537 59 V N -1.655 118.178 119.914 -0.136 0.000 3.596 59 V HA 0.439 4.559 4.120 -0.000 0.000 0.289 59 V C 0.121 176.081 176.094 -0.224 0.000 1.336 59 V CA -0.240 61.946 62.300 -0.191 0.000 1.137 59 V CB -1.265 30.421 31.823 -0.228 0.000 0.966 59 V HN 0.597 nan 8.190 nan 0.000 0.428 60 L N 3.294 124.411 121.223 -0.175 0.000 2.319 60 L HA 0.326 4.666 4.340 -0.000 0.000 0.280 60 L C 1.983 178.749 176.870 -0.173 0.000 1.099 60 L CA 0.038 54.772 54.840 -0.176 0.000 0.828 60 L CB 1.026 42.991 42.059 -0.156 0.000 1.150 60 L HN 0.419 nan 8.230 nan 0.000 0.442 61 N N 5.125 123.713 118.700 -0.186 0.000 2.272 61 N HA -0.251 4.489 4.740 -0.000 0.000 0.185 61 N C 1.503 176.921 175.510 -0.154 0.000 1.014 61 N CA 1.264 54.201 53.050 -0.188 0.000 0.870 61 N CB -0.059 38.379 38.487 -0.082 0.000 0.975 61 N HN 0.710 nan 8.380 nan 0.000 0.433 62 R N 0.945 121.327 120.500 -0.197 0.000 2.148 62 R HA -0.041 4.299 4.340 -0.000 0.000 0.227 62 R C 2.270 178.390 176.300 -0.299 0.000 1.103 62 R CA 1.697 57.624 56.100 -0.288 0.000 0.983 62 R CB -0.541 29.438 30.300 -0.535 0.000 0.874 62 R HN 0.366 nan 8.270 nan 0.000 0.451 63 S N 0.846 116.389 115.700 -0.262 0.000 2.425 63 S HA 0.024 4.494 4.470 -0.000 0.000 0.225 63 S C 2.035 176.456 174.600 -0.298 0.000 1.024 63 S CA 0.305 58.362 58.200 -0.239 0.000 0.951 63 S CB -0.252 62.786 63.200 -0.271 0.000 0.796 63 S HN 0.317 nan 8.310 nan 0.000 0.498 64 I N 1.413 121.731 120.570 -0.420 0.000 2.202 64 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 64 I C 2.870 178.388 176.117 -0.998 0.000 1.091 64 I CA 1.392 62.244 61.300 -0.746 0.000 1.368 64 I CB -0.568 36.891 38.000 -0.901 0.000 1.058 64 I HN 0.348 nan 8.210 nan 0.000 0.410 65 H N 0.354 118.993 119.070 -0.719 0.000 2.421 65 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 65 H C 2.372 177.586 175.328 -0.191 0.000 1.087 65 H CA 1.882 57.677 56.048 -0.422 0.000 1.330 65 H CB -0.266 29.356 29.762 -0.233 0.000 1.388 65 H HN 0.315 nan 8.280 nan 0.000 0.526 66 T N 0.699 115.201 114.554 -0.087 0.000 2.708 66 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 66 T C 2.325 176.994 174.700 -0.052 0.000 1.037 66 T CA 1.196 63.273 62.100 -0.039 0.000 1.146 66 T CB -0.350 68.497 68.868 -0.035 0.000 0.865 66 T HN 0.449 nan 8.240 nan 0.000 0.435 67 A N 0.977 123.714 122.820 -0.137 0.000 1.877 67 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 67 A C 2.106 179.727 177.584 0.061 0.000 1.186 67 A CA 1.389 53.363 52.037 -0.105 0.000 0.620 67 A CB -0.983 17.913 19.000 -0.172 0.000 0.822 67 A HN 0.580 nan 8.150 nan 0.000 0.443 68 W N -0.020 121.226 121.300 -0.089 0.000 2.358 68 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 68 W C 2.076 178.576 176.519 -0.032 0.000 1.208 68 W CA 0.740 58.042 57.345 -0.071 0.000 1.274 68 W CB -1.336 28.079 29.460 -0.076 0.000 1.138 68 W HN 0.270 nan 8.180 nan 0.000 0.515 69 L N -0.651 120.703 121.223 0.220 0.000 2.093 69 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 69 L C 2.311 179.233 176.870 0.086 0.000 1.085 69 L CA 0.986 55.907 54.840 0.136 0.000 0.755 69 L CB -0.752 41.372 42.059 0.109 0.000 0.904 69 L HN -0.128 nan 8.230 nan 0.000 0.435 70 I N -0.356 120.251 120.570 0.061 0.000 2.202 70 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 70 I C 2.393 178.542 176.117 0.053 0.000 1.091 70 I CA 1.343 62.666 61.300 0.040 0.000 1.368 70 I CB -0.208 37.782 38.000 -0.016 0.000 1.058 70 I HN 0.203 nan 8.210 nan 0.000 0.410 71 L N 0.368 121.614 121.223 0.039 0.000 2.079 71 L HA -0.243 4.096 4.340 -0.000 0.000 0.210 71 L C 2.588 179.476 176.870 0.029 0.000 1.081 71 L CA 1.492 56.343 54.840 0.017 0.000 0.752 71 L CB -0.634 41.411 42.059 -0.022 0.000 0.896 71 L HN 0.358 nan 8.230 nan 0.000 0.433 72 E N 0.201 120.430 120.200 0.048 0.000 2.051 72 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 72 E C 2.012 178.646 176.600 0.056 0.000 0.991 72 E CA 1.075 57.503 56.400 0.046 0.000 0.799 72 E CB 0.158 29.890 29.700 0.053 0.000 0.748 72 E HN 0.350 nan 8.360 nan 0.000 0.449 73 E N 0.395 120.633 120.200 0.062 0.000 2.153 73 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 73 E C 2.135 178.780 176.600 0.075 0.000 0.988 73 E CA 0.793 57.232 56.400 0.065 0.000 0.811 73 E CB -0.082 29.658 29.700 0.066 0.000 0.746 73 E HN 0.420 nan 8.360 nan 0.000 0.466 74 L N -0.567 120.707 121.223 0.084 0.000 2.509 74 L HA 0.114 4.454 4.340 -0.000 0.000 0.222 74 L C 1.244 178.169 176.870 0.092 0.000 1.123 74 L CA 0.405 55.304 54.840 0.098 0.000 0.856 74 L CB -0.132 42.005 42.059 0.130 0.000 0.985 74 L HN 0.169 nan 8.230 nan 0.000 0.456 75 G N 0.703 109.552 108.800 0.082 0.000 2.246 75 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 75 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 75 G C 0.369 175.351 174.900 0.137 0.000 1.055 75 G CA 0.208 45.373 45.100 0.108 0.000 0.851 75 G HN 0.520 nan 8.290 nan 0.000 0.500 76 Q N -1.182 118.621 119.800 0.006 0.000 2.155 76 Q HA 0.300 4.640 4.340 -0.000 0.000 0.273 76 Q C 1.433 177.184 176.000 -0.413 0.000 0.857 76 Q CA -0.151 55.480 55.803 -0.287 0.000 1.116 76 Q CB 0.421 28.998 28.738 -0.269 0.000 1.209 76 Q HN 0.560 nan 8.270 nan 0.000 0.460 77 E N 0.532 120.653 120.200 -0.132 0.000 2.267 77 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 77 E C 1.225 177.767 176.600 -0.097 0.000 0.998 77 E CA 1.382 57.721 56.400 -0.101 0.000 0.830 77 E CB -0.077 29.602 29.700 -0.034 0.000 0.751 77 E HN 0.602 nan 8.360 nan 0.000 0.491 78 W N 0.076 121.367 121.300 -0.015 0.000 2.800 78 W HA 0.153 4.813 4.660 -0.000 0.000 0.249 78 W C -0.189 176.326 176.519 -0.007 0.000 1.294 78 W CA -0.158 57.175 57.345 -0.019 0.000 1.402 78 W CB -0.651 28.802 29.460 -0.012 0.000 1.126 78 W HN -0.252 nan 8.180 nan 0.000 0.652 79 V N 4.610 124.133 119.914 -0.653 0.000 2.529 79 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 79 V C -1.592 174.386 176.094 -0.194 0.000 1.028 79 V CA -1.046 60.932 62.300 -0.537 0.000 1.074 79 V CB -0.211 31.253 31.823 -0.598 0.000 0.958 79 V HN -0.268 nan 8.190 nan 0.000 0.481 80 P HA 0.120 nan 4.420 nan 0.000 0.264 80 P C -0.746 176.462 177.300 -0.153 0.000 1.183 80 P CA 0.221 63.272 63.100 -0.083 0.000 0.763 80 P CB 0.440 32.103 31.700 -0.060 0.000 0.807 81 V N 3.835 123.682 119.914 -0.112 0.000 2.604 81 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 81 V C 0.040 176.061 176.094 -0.122 0.000 1.043 81 V CA -0.440 61.782 62.300 -0.131 0.000 0.888 81 V CB 1.929 33.753 31.823 0.002 0.000 0.995 81 V HN 0.494 nan 8.190 nan 0.000 0.429 82 E N 1.956 122.045 120.200 -0.185 0.000 2.248 82 E HA 0.663 5.012 4.350 -0.000 0.000 0.267 82 E C -1.288 175.362 176.600 0.083 0.000 0.877 82 E CA -0.525 55.853 56.400 -0.036 0.000 0.759 82 E CB 2.379 32.066 29.700 -0.022 0.000 1.182 82 E HN 0.648 nan 8.360 nan 0.000 0.418 83 S N 1.161 116.910 115.700 0.081 0.000 2.513 83 S HA 0.643 5.113 4.470 -0.000 0.000 0.299 83 S C -0.932 173.656 174.600 -0.020 0.000 1.087 83 S CA -0.747 57.469 58.200 0.027 0.000 1.012 83 S CB 1.877 65.048 63.200 -0.049 0.000 1.044 83 S HN 0.370 nan 8.310 nan 0.000 0.485 84 S N 1.826 117.433 115.700 -0.156 0.000 2.536 84 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 84 S C 0.282 174.704 174.600 -0.297 0.000 1.134 84 S CA -0.860 57.134 58.200 -0.343 0.000 0.897 84 S CB 0.657 63.231 63.200 -1.044 0.000 1.094 84 S HN 0.947 nan 8.310 nan 0.000 0.473 85 W N 4.937 126.095 121.300 -0.236 0.000 2.421 85 W HA -0.010 4.650 4.660 -0.000 0.000 0.270 85 W C 0.814 177.227 176.519 -0.176 0.000 1.233 85 W CA 0.430 57.657 57.345 -0.197 0.000 1.226 85 W CB -0.569 28.862 29.460 -0.049 0.000 1.121 85 W HN 0.707 nan 8.180 nan 0.000 0.579 86 R N 0.902 120.692 120.500 -1.183 0.000 2.285 86 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 86 R C 1.951 177.943 176.300 -0.514 0.000 1.068 86 R CA 0.800 56.214 56.100 -1.142 0.000 1.004 86 R CB -0.207 29.449 30.300 -1.074 0.000 0.873 86 R HN 0.301 nan 8.270 nan 0.000 0.467 87 L N 0.099 121.105 121.223 -0.362 0.000 2.640 87 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 87 L C -0.049 176.824 176.870 0.006 0.000 1.123 87 L CA -0.401 54.367 54.840 -0.120 0.000 0.900 87 L CB 0.014 42.037 42.059 -0.060 0.000 1.146 87 L HN 0.046 nan 8.230 nan 0.000 0.484 88 N N 1.344 119.990 118.700 -0.090 0.000 2.374 88 N HA -0.061 4.679 4.740 -0.000 0.000 0.241 88 N C 0.265 175.733 175.510 -0.070 0.000 1.262 88 N CA 0.250 53.189 53.050 -0.185 0.000 0.880 88 N CB 0.347 38.515 38.487 -0.531 0.000 1.105 88 N HN 0.032 nan 8.380 nan 0.000 0.438 89 E N 1.074 121.071 120.200 -0.339 0.000 2.422 89 E HA -0.047 4.302 4.350 -0.000 0.000 0.260 89 E C -0.061 176.644 176.600 0.175 0.000 1.108 89 E CA -0.325 56.010 56.400 -0.109 0.000 0.943 89 E CB 0.546 30.079 29.700 -0.279 0.000 0.961 89 E HN 0.262 nan 8.360 nan 0.000 0.443 90 R N 2.916 123.489 120.500 0.121 0.000 2.585 90 R HA -0.095 4.245 4.340 -0.000 0.000 0.275 90 R C -0.665 175.669 176.300 0.057 0.000 1.018 90 R CA -0.008 56.129 56.100 0.061 0.000 1.072 90 R CB -0.009 30.212 30.300 -0.130 0.000 0.953 90 R HN 0.635 nan 8.270 nan 0.000 0.419 91 H N 4.961 123.962 119.070 -0.116 0.000 2.944 91 H HA -0.011 4.545 4.556 -0.000 0.000 0.278 91 H C -0.188 174.937 175.328 -0.338 0.000 1.083 91 H CA 0.287 56.110 56.048 -0.375 0.000 1.479 91 H CB 0.125 29.431 29.762 -0.761 0.000 1.486 91 H HN 0.578 nan 8.280 nan 0.000 0.493 92 Y N 3.658 123.998 120.300 0.067 0.000 2.529 92 Y HA -0.017 4.533 4.550 -0.000 0.000 0.290 92 Y C 1.984 177.830 175.900 -0.089 0.000 1.177 92 Y CA 0.519 58.565 58.100 -0.089 0.000 1.305 92 Y CB 0.264 38.599 38.460 -0.208 0.000 1.047 92 Y HN 1.034 nan 8.280 nan 0.000 0.522 93 G N 1.049 109.973 108.800 0.207 0.000 2.651 93 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.315 93 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.315 93 G C 1.414 176.298 174.900 -0.027 0.000 1.258 93 G CA 0.629 45.701 45.100 -0.047 0.000 1.002 93 G HN 0.524 nan 8.290 nan 0.000 0.551 94 A N -0.603 122.193 122.820 -0.039 0.000 2.070 94 A HA 0.277 4.597 4.320 -0.000 0.000 0.220 94 A C 2.518 180.178 177.584 0.127 0.000 1.159 94 A CA 1.989 54.076 52.037 0.083 0.000 0.656 94 A CB -0.333 18.692 19.000 0.041 0.000 0.800 94 A HN 0.821 nan 8.150 nan 0.000 0.453 95 L N -0.239 120.977 121.223 -0.011 0.000 2.465 95 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 95 L C 0.435 177.359 176.870 0.089 0.000 1.145 95 L CA -0.045 54.758 54.840 -0.062 0.000 0.834 95 L CB -0.589 41.221 42.059 -0.413 0.000 0.944 95 L HN 0.313 nan 8.230 nan 0.000 0.451 96 I N 0.859 121.522 120.570 0.155 0.000 2.752 96 I HA -0.082 4.088 4.170 -0.000 0.000 0.289 96 I C 1.488 177.776 176.117 0.284 0.000 1.197 96 I CA 1.107 62.541 61.300 0.223 0.000 1.432 96 I CB 0.364 38.434 38.000 0.118 0.000 1.359 96 I HN 0.376 nan 8.210 nan 0.000 0.571 97 G N 5.312 114.150 108.800 0.062 0.000 2.217 97 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.246 97 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.246 97 G C 0.226 174.975 174.900 -0.251 0.000 0.990 97 G CA -0.405 44.502 45.100 -0.321 0.000 0.627 97 G HN 0.466 nan 8.290 nan 0.000 0.522 98 L N 0.972 122.191 121.223 -0.007 0.000 2.436 98 L HA 0.349 4.688 4.340 -0.000 0.000 0.265 98 L C 0.710 177.500 176.870 -0.134 0.000 1.168 98 L CA -0.774 54.068 54.840 0.004 0.000 0.815 98 L CB 0.678 42.834 42.059 0.162 0.000 1.109 98 L HN 0.222 nan 8.230 nan 0.000 0.462 99 N N 1.832 120.446 118.700 -0.143 0.000 2.408 99 N HA 0.100 4.840 4.740 -0.000 0.000 0.257 99 N C 0.853 176.246 175.510 -0.195 0.000 1.064 99 N CA -0.156 52.766 53.050 -0.213 0.000 0.952 99 N CB 1.061 39.458 38.487 -0.150 0.000 1.093 99 N HN 0.559 nan 8.380 nan 0.000 0.490 100 R N 2.596 122.868 120.500 -0.379 0.000 2.083 100 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 100 R C 1.522 177.766 176.300 -0.094 0.000 1.137 100 R CA 1.480 57.392 56.100 -0.315 0.000 0.951 100 R CB -0.092 29.933 30.300 -0.457 0.000 0.851 100 R HN 0.703 nan 8.270 nan 0.000 0.434 101 E N 0.903 121.042 120.200 -0.100 0.000 2.106 101 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 101 E C 2.133 178.719 176.600 -0.023 0.000 0.984 101 E CA 1.092 57.463 56.400 -0.049 0.000 0.806 101 E CB 0.111 29.777 29.700 -0.057 0.000 0.750 101 E HN 0.328 nan 8.360 nan 0.000 0.458 102 Q N 0.118 119.900 119.800 -0.029 0.000 2.119 102 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 102 Q C 2.165 178.182 176.000 0.028 0.000 0.972 102 Q CA 1.350 57.145 55.803 -0.013 0.000 0.847 102 Q CB -0.058 28.667 28.738 -0.023 0.000 0.903 102 Q HN 0.329 nan 8.270 nan 0.000 0.433 103 M N -0.428 119.229 119.600 0.096 0.000 2.175 103 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 103 M C 1.950 178.383 176.300 0.221 0.000 1.063 103 M CA 1.500 56.952 55.300 0.254 0.000 1.119 103 M CB -0.029 32.804 32.600 0.388 0.000 1.377 103 M HN 0.345 nan 8.290 nan 0.000 0.415 104 A N 0.198 123.089 122.820 0.118 0.000 1.930 104 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 104 A C 1.944 179.539 177.584 0.018 0.000 1.175 104 A CA 1.296 53.371 52.037 0.064 0.000 0.627 104 A CB -0.828 18.192 19.000 0.032 0.000 0.815 104 A HN 0.566 nan 8.150 nan 0.000 0.443 105 L N 0.311 121.533 121.223 -0.003 0.000 2.027 105 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 105 L C 1.696 178.525 176.870 -0.069 0.000 1.074 105 L CA 2.292 57.113 54.840 -0.031 0.000 0.745 105 L CB -0.622 41.417 42.059 -0.034 0.000 0.898 105 L HN 0.317 nan 8.230 nan 0.000 0.433 106 N N -1.015 117.610 118.700 -0.125 0.000 2.300 106 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 106 N C 1.277 176.537 175.510 -0.417 0.000 1.016 106 N CA 1.575 54.445 53.050 -0.301 0.000 0.876 106 N CB -0.278 37.942 38.487 -0.445 0.000 0.979 106 N HN 0.613 nan 8.380 nan 0.000 0.432 107 H N -1.526 117.569 119.070 0.042 0.000 2.986 107 H HA 0.478 5.034 4.556 -0.000 0.000 0.267 107 H C 0.430 175.719 175.328 -0.066 0.000 1.072 107 H CA 0.234 56.286 56.048 0.007 0.000 1.202 107 H CB 0.961 30.748 29.762 0.042 0.000 1.535 107 H HN 0.190 nan 8.280 nan 0.000 0.522 108 G N 0.998 109.813 108.800 0.024 0.000 2.911 108 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 108 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 108 G C 0.199 175.075 174.900 -0.040 0.000 1.136 108 G CA -0.352 44.737 45.100 -0.019 0.000 0.764 108 G HN 0.314 nan 8.290 nan 0.000 0.626 109 E N 0.809 120.992 120.200 -0.030 0.000 2.097 109 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 109 E C 2.179 178.748 176.600 -0.052 0.000 1.000 109 E CA 1.971 58.355 56.400 -0.026 0.000 0.804 109 E CB 0.053 29.744 29.700 -0.015 0.000 0.740 109 E HN 0.734 nan 8.360 nan 0.000 0.454 110 E N 0.498 120.657 120.200 -0.069 0.000 2.153 110 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 110 E C 1.914 178.408 176.600 -0.176 0.000 0.988 110 E CA 1.025 57.372 56.400 -0.089 0.000 0.811 110 E CB -0.103 29.553 29.700 -0.074 0.000 0.746 110 E HN 0.101 nan 8.360 nan 0.000 0.466 111 Q N 0.527 120.169 119.800 -0.264 0.000 2.079 111 Q HA -0.084 4.255 4.340 -0.000 0.000 0.200 111 Q C 2.023 177.567 176.000 -0.761 0.000 0.974 111 Q CA 1.293 56.754 55.803 -0.570 0.000 0.840 111 Q CB -0.165 28.209 28.738 -0.607 0.000 0.898 111 Q HN 0.217 nan 8.270 nan 0.000 0.430 112 V N 0.639 120.334 119.914 -0.364 0.000 2.427 112 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 112 V C 2.449 178.585 176.094 0.070 0.000 1.051 112 V CA 2.017 64.299 62.300 -0.031 0.000 1.048 112 V CB -0.639 31.268 31.823 0.139 0.000 0.666 112 V HN 0.401 nan 8.190 nan 0.000 0.456 113 R N -0.159 120.342 120.500 0.001 0.000 2.096 113 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 113 R C 2.238 178.572 176.300 0.057 0.000 1.127 113 R CA 1.639 57.770 56.100 0.052 0.000 0.968 113 R CB -0.303 30.008 30.300 0.019 0.000 0.861 113 R HN 0.444 nan 8.270 nan 0.000 0.440 114 L N 0.095 121.292 121.223 -0.044 0.000 2.027 114 L HA -0.134 4.205 4.340 -0.000 0.000 0.206 114 L C 1.758 178.709 176.870 0.135 0.000 1.074 114 L CA 1.648 56.477 54.840 -0.018 0.000 0.745 114 L CB -0.661 41.308 42.059 -0.150 0.000 0.898 114 L HN 0.255 nan 8.230 nan 0.000 0.433 115 W N 0.412 121.762 121.300 0.083 0.000 2.363 115 W HA -0.121 4.539 4.660 -0.000 0.000 0.296 115 W C 2.766 179.382 176.519 0.160 0.000 1.212 115 W CA 1.203 58.602 57.345 0.090 0.000 1.260 115 W CB -0.914 28.592 29.460 0.076 0.000 1.131 115 W HN 0.249 nan 8.180 nan 0.000 0.530 116 R N -0.378 120.382 120.500 0.433 0.000 2.075 116 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 116 R C 2.039 178.505 176.300 0.277 0.000 1.114 116 R CA 0.895 57.251 56.100 0.425 0.000 0.972 116 R CB -0.197 30.342 30.300 0.399 0.000 0.869 116 R HN -0.088 nan 8.270 nan 0.000 0.437 117 R N 0.097 120.720 120.500 0.205 0.000 2.365 117 R HA 0.183 4.522 4.340 -0.000 0.000 0.223 117 R C 0.565 176.950 176.300 0.141 0.000 0.899 117 R CA -0.023 56.170 56.100 0.156 0.000 1.059 117 R CB 0.481 30.859 30.300 0.129 0.000 1.086 117 R HN -0.010 nan 8.270 nan 0.000 0.522 118 S N 0.493 116.278 115.700 0.141 0.000 2.558 118 S HA -0.094 4.376 4.470 -0.000 0.000 0.288 118 S C 0.884 175.575 174.600 0.151 0.000 1.318 118 S CA -0.280 58.001 58.200 0.135 0.000 1.056 118 S CB 0.489 63.763 63.200 0.123 0.000 0.853 118 S HN 0.326 nan 8.310 nan 0.000 0.505 119 Y N 4.728 125.048 120.300 0.034 0.000 2.314 119 Y HA 0.099 4.648 4.550 -0.000 0.000 0.294 119 Y C 1.661 177.569 175.900 0.014 0.000 1.119 119 Y CA 1.908 60.021 58.100 0.021 0.000 1.179 119 Y CB -0.339 38.132 38.460 0.018 0.000 1.025 119 Y HN 0.816 nan 8.280 nan 0.000 0.541 120 N N -0.951 117.737 118.700 -0.020 0.000 2.402 120 N HA 0.061 4.801 4.740 -0.000 0.000 0.174 120 N C -0.359 175.109 175.510 -0.070 0.000 1.027 120 N CA 0.305 53.293 53.050 -0.104 0.000 0.891 120 N CB 0.295 38.785 38.487 0.006 0.000 1.016 120 N HN -0.092 nan 8.380 nan 0.000 0.439 121 V N 2.177 122.091 119.914 0.001 0.000 2.485 121 V HA 0.020 4.140 4.120 -0.000 0.000 0.287 121 V C 0.199 176.276 176.094 -0.028 0.000 1.022 121 V CA 0.363 62.681 62.300 0.028 0.000 1.067 121 V CB 0.584 32.492 31.823 0.142 0.000 0.967 121 V HN 0.181 nan 8.190 nan 0.000 0.479 122 T N 8.347 122.863 114.554 -0.063 0.000 2.771 122 T HA 0.371 4.720 4.350 -0.000 0.000 0.291 122 T C -2.149 172.464 174.700 -0.145 0.000 0.954 122 T CA -0.840 61.189 62.100 -0.118 0.000 1.045 122 T CB 1.344 70.138 68.868 -0.123 0.000 0.917 122 T HN 0.490 nan 8.240 nan 0.000 0.484 123 P HA 0.261 nan 4.420 nan 0.000 0.272 123 P C -2.561 174.602 177.300 -0.228 0.000 1.230 123 P CA -1.386 61.563 63.100 -0.251 0.000 0.788 123 P CB -0.284 31.285 31.700 -0.218 0.000 0.949 124 P HA 0.157 nan 4.420 nan 0.000 0.268 124 P C -2.359 174.837 177.300 -0.173 0.000 1.205 124 P CA -0.877 62.113 63.100 -0.184 0.000 0.771 124 P CB -0.720 30.875 31.700 -0.176 0.000 0.858 125 P HA 0.066 nan 4.420 nan 0.000 0.267 125 P C 0.009 177.232 177.300 -0.128 0.000 1.200 125 P CA 0.140 63.123 63.100 -0.194 0.000 0.772 125 P CB 0.350 31.944 31.700 -0.175 0.000 0.855 126 I N 2.477 122.972 120.570 -0.125 0.000 2.496 126 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 126 I C 0.487 176.642 176.117 0.064 0.000 1.080 126 I CA -0.114 61.192 61.300 0.010 0.000 1.404 126 I CB 0.416 38.463 38.000 0.079 0.000 1.403 126 I HN 0.258 nan 8.210 nan 0.000 0.539 127 E N 6.050 126.288 120.200 0.063 0.000 2.250 127 E HA 0.148 4.498 4.350 -0.000 0.000 0.269 127 E C 0.371 176.809 176.600 -0.270 0.000 1.018 127 E CA -0.457 55.886 56.400 -0.094 0.000 0.873 127 E CB 1.100 30.764 29.700 -0.060 0.000 1.134 127 E HN 0.608 nan 8.360 nan 0.000 0.403 128 E N 0.375 120.185 120.200 -0.650 0.000 2.265 128 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 128 E C 1.566 177.993 176.600 -0.288 0.000 0.996 128 E CA 1.146 56.984 56.400 -0.937 0.000 0.832 128 E CB 0.025 29.294 29.700 -0.719 0.000 0.756 128 E HN 0.399 nan 8.360 nan 0.000 0.491 129 S N 0.158 115.774 115.700 -0.138 0.000 2.527 129 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 129 S C 0.886 175.515 174.600 0.048 0.000 0.985 129 S CA -0.119 58.058 58.200 -0.038 0.000 0.921 129 S CB -0.197 62.976 63.200 -0.045 0.000 0.772 129 S HN 0.254 nan 8.310 nan 0.000 0.529 130 H N 3.349 122.442 119.070 0.038 0.000 2.848 130 H HA 0.174 4.730 4.556 -0.000 0.000 0.341 130 H C -1.900 173.518 175.328 0.151 0.000 1.060 130 H CA -1.135 54.992 56.048 0.132 0.000 1.444 130 H CB 1.143 31.037 29.762 0.220 0.000 1.446 130 H HN 0.033 nan 8.280 nan 0.000 0.583 131 P HA -0.156 nan 4.420 nan 0.000 0.218 131 P C -0.025 177.210 177.300 -0.108 0.000 1.146 131 P CA 1.548 64.583 63.100 -0.108 0.000 0.813 131 P CB -0.007 31.527 31.700 -0.277 0.000 0.778 132 Y N -4.758 115.890 120.300 0.579 0.000 2.612 132 Y HA 0.214 4.764 4.550 -0.000 0.000 0.250 132 Y C 1.783 177.875 175.900 0.319 0.000 1.175 132 Y CA -0.699 57.643 58.100 0.403 0.000 1.205 132 Y CB -0.661 38.038 38.460 0.399 0.000 1.201 132 Y HN -0.080 nan 8.280 nan 0.000 0.532 133 Y N 1.458 121.980 120.300 0.371 0.000 2.163 133 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 133 Y C 2.488 178.578 175.900 0.316 0.000 1.136 133 Y CA 2.707 61.004 58.100 0.327 0.000 1.147 133 Y CB -0.474 38.138 38.460 0.254 0.000 0.987 133 Y HN 0.238 nan 8.280 nan 0.000 0.509 134 Q N 0.787 120.831 119.800 0.405 0.000 2.030 134 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 134 Q C 1.995 178.086 176.000 0.152 0.000 0.986 134 Q CA 2.071 58.036 55.803 0.271 0.000 0.843 134 Q CB -1.170 27.696 28.738 0.213 0.000 0.904 134 Q HN 0.768 nan 8.270 nan 0.000 0.420 135 E N -0.258 120.028 120.200 0.144 0.000 2.273 135 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 135 E C 1.894 178.537 176.600 0.071 0.000 1.002 135 E CA 1.130 57.598 56.400 0.112 0.000 0.828 135 E CB -0.229 29.566 29.700 0.159 0.000 0.747 135 E HN 0.754 nan 8.360 nan 0.000 0.491 136 I N -0.950 119.625 120.570 0.010 0.000 2.522 136 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 136 I C 1.391 177.380 176.117 -0.213 0.000 1.078 136 I CA 0.637 61.844 61.300 -0.156 0.000 1.422 136 I CB -0.073 37.667 38.000 -0.433 0.000 1.188 136 I HN 0.048 nan 8.210 nan 0.000 0.442 137 Y N 0.673 120.885 120.300 -0.148 0.000 2.529 137 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 137 Y C 1.601 177.512 175.900 0.019 0.000 1.177 137 Y CA 0.235 58.261 58.100 -0.123 0.000 1.305 137 Y CB -0.403 37.828 38.460 -0.383 0.000 1.047 137 Y HN 0.200 nan 8.280 nan 0.000 0.522 138 N N -0.040 118.750 118.700 0.150 0.000 2.268 138 N HA -0.055 4.684 4.740 -0.000 0.000 0.204 138 N C -0.411 175.156 175.510 0.094 0.000 1.124 138 N CA 0.298 53.424 53.050 0.125 0.000 0.838 138 N CB 0.194 38.747 38.487 0.110 0.000 0.994 138 N HN 0.329 nan 8.380 nan 0.000 0.489 139 D N 0.821 121.286 120.400 0.109 0.000 2.256 139 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 139 D C 1.114 177.408 176.300 -0.009 0.000 1.093 139 D CA -0.320 53.698 54.000 0.030 0.000 0.882 139 D CB 1.788 42.575 40.800 -0.020 0.000 1.185 139 D HN -0.025 nan 8.370 nan 0.000 0.437 140 R N 3.304 123.776 120.500 -0.046 0.000 2.159 140 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 140 R C 2.223 178.454 176.300 -0.116 0.000 1.131 140 R CA 1.354 57.423 56.100 -0.051 0.000 0.982 140 R CB 0.024 30.299 30.300 -0.042 0.000 0.868 140 R HN 0.501 nan 8.270 nan 0.000 0.453 141 R N -0.915 119.433 120.500 -0.253 0.000 2.159 141 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 141 R C 0.615 176.674 176.300 -0.402 0.000 1.131 141 R CA 1.512 57.384 56.100 -0.381 0.000 0.982 141 R CB -0.425 29.527 30.300 -0.580 0.000 0.868 141 R HN 0.311 nan 8.270 nan 0.000 0.453 142 Y N 0.803 121.066 120.300 -0.061 0.000 2.461 142 Y HA 0.290 4.840 4.550 -0.000 0.000 0.277 142 Y C 1.291 177.161 175.900 -0.050 0.000 1.182 142 Y CA -0.145 57.911 58.100 -0.074 0.000 1.276 142 Y CB 0.451 38.879 38.460 -0.053 0.000 1.087 142 Y HN 0.019 nan 8.280 nan 0.000 0.519 143 K N -0.089 120.345 120.400 0.057 0.000 2.354 143 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 143 K C 0.794 177.407 176.600 0.022 0.000 1.038 143 K CA 0.655 56.967 56.287 0.043 0.000 1.052 143 K CB 0.651 33.170 32.500 0.033 0.000 0.861 143 K HN 0.185 nan 8.250 nan 0.000 0.535 144 V N -1.906 118.013 119.914 0.008 0.000 2.988 144 V HA 0.283 4.403 4.120 -0.000 0.000 0.356 144 V C 0.342 176.459 176.094 0.038 0.000 1.380 144 V CA -0.903 61.406 62.300 0.016 0.000 1.184 144 V CB -0.971 30.854 31.823 0.002 0.000 1.204 144 V HN 0.001 nan 8.190 nan 0.000 0.530 145 C N 2.189 121.514 119.300 0.040 0.000 2.396 145 C HA 0.382 4.842 4.460 -0.000 0.000 0.359 145 C C 1.849 176.910 174.990 0.118 0.000 1.307 145 C CA 0.642 59.714 59.018 0.090 0.000 2.392 145 C CB 1.280 28.977 27.740 -0.072 0.000 2.245 145 C HN 0.820 nan 8.230 nan 0.000 0.615 146 D N 0.000 120.539 120.400 0.231 0.000 2.363 146 D HA 0.063 4.703 4.640 -0.000 0.000 0.226 146 D C 0.155 176.553 176.300 0.162 0.000 1.020 146 D CA 0.409 54.530 54.000 0.202 0.000 0.892 146 D CB -0.565 40.384 40.800 0.249 0.000 0.900 146 D HN 0.390 nan 8.370 nan 0.000 0.531 147 V N -5.172 114.802 119.914 0.100 0.000 2.971 147 V HA 0.628 4.747 4.120 -0.000 0.000 0.309 147 V C -3.071 173.004 176.094 -0.032 0.000 1.130 147 V CA -2.555 59.767 62.300 0.037 0.000 0.964 147 V CB 1.887 33.733 31.823 0.038 0.000 1.029 147 V HN -0.337 nan 8.190 nan 0.000 0.427 148 P HA 0.159 nan 4.420 nan 0.000 0.268 148 P C 0.791 178.062 177.300 -0.048 0.000 1.208 148 P CA -0.186 62.901 63.100 -0.021 0.000 0.777 148 P CB 0.649 32.343 31.700 -0.011 0.000 0.875 149 L N 3.303 124.516 121.223 -0.016 0.000 2.043 149 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 149 L C 1.681 178.534 176.870 -0.029 0.000 1.075 149 L CA 2.153 56.997 54.840 0.007 0.000 0.752 149 L CB -1.206 40.889 42.059 0.059 0.000 0.891 149 L HN 0.477 nan 8.230 nan 0.000 0.432 150 D N -1.558 118.817 120.400 -0.040 0.000 2.350 150 D HA -0.242 4.398 4.640 -0.000 0.000 0.216 150 D C 1.618 177.866 176.300 -0.087 0.000 0.968 150 D CA 1.021 54.980 54.000 -0.069 0.000 0.894 150 D CB -0.240 40.530 40.800 -0.050 0.000 0.909 150 D HN 0.617 nan 8.370 nan 0.000 0.520 151 Q N -0.127 119.623 119.800 -0.082 0.000 2.356 151 Q HA 0.232 4.572 4.340 -0.000 0.000 0.205 151 Q C 0.658 176.581 176.000 -0.129 0.000 0.901 151 Q CA -0.241 55.512 55.803 -0.085 0.000 0.938 151 Q CB 0.846 29.553 28.738 -0.051 0.000 1.081 151 Q HN 0.324 nan 8.270 nan 0.000 0.517 152 L N 3.242 124.358 121.223 -0.178 0.000 2.461 152 L HA 0.137 4.476 4.340 -0.000 0.000 0.272 152 L C -1.791 174.961 176.870 -0.196 0.000 1.197 152 L CA -1.636 53.049 54.840 -0.259 0.000 0.836 152 L CB -0.076 41.846 42.059 -0.227 0.000 1.105 152 L HN -0.008 nan 8.230 nan 0.000 0.477 153 P HA 0.054 nan 4.420 nan 0.000 0.270 153 P C -0.469 176.556 177.300 -0.459 0.000 1.223 153 P CA -0.309 62.624 63.100 -0.277 0.000 0.785 153 P CB 0.962 32.542 31.700 -0.201 0.000 0.923 154 R N -0.029 120.148 120.500 -0.539 0.000 2.404 154 R HA 0.248 4.588 4.340 -0.000 0.000 0.237 154 R C 0.122 175.769 176.300 -1.088 0.000 0.907 154 R CA 0.171 55.864 56.100 -0.679 0.000 1.063 154 R CB 0.012 30.104 30.300 -0.348 0.000 1.134 154 R HN 0.760 nan 8.270 nan 0.000 0.529 155 S N -1.396 113.770 115.700 -0.891 0.000 2.614 155 S HA 0.456 4.926 4.470 -0.000 0.000 0.280 155 S C -1.531 172.851 174.600 -0.364 0.000 1.111 155 S CA -1.131 56.697 58.200 -0.620 0.000 0.847 155 S CB 1.642 64.611 63.200 -0.385 0.000 1.079 155 S HN 0.029 nan 8.310 nan 0.000 0.452 156 E N 0.825 120.869 120.200 -0.260 0.000 2.343 156 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 156 E C -0.875 175.607 176.600 -0.196 0.000 0.910 156 E CA -0.965 55.324 56.400 -0.184 0.000 0.757 156 E CB 2.319 31.957 29.700 -0.104 0.000 1.218 156 E HN 0.848 nan 8.360 nan 0.000 0.435 157 S N 1.160 116.754 115.700 -0.177 0.000 2.669 157 S HA 0.225 4.695 4.470 -0.000 0.000 0.270 157 S C 0.882 175.365 174.600 -0.194 0.000 1.225 157 S CA -0.711 57.377 58.200 -0.187 0.000 0.991 157 S CB 1.048 64.127 63.200 -0.202 0.000 0.987 157 S HN 0.553 nan 8.310 nan 0.000 0.552 158 L N 1.019 122.130 121.223 -0.188 0.000 2.131 158 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 158 L C 2.483 179.220 176.870 -0.222 0.000 1.092 158 L CA 1.898 56.667 54.840 -0.118 0.000 0.759 158 L CB -0.862 41.225 42.059 0.048 0.000 0.903 158 L HN 0.958 nan 8.230 nan 0.000 0.435 159 K N -0.789 119.249 120.400 -0.603 0.000 2.057 159 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 159 K C 1.712 178.174 176.600 -0.231 0.000 1.049 159 K CA 1.740 57.631 56.287 -0.659 0.000 0.931 159 K CB -0.162 31.810 32.500 -0.880 0.000 0.714 159 K HN 0.354 nan 8.250 nan 0.000 0.440 160 D N 0.422 120.709 120.400 -0.189 0.000 2.123 160 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 160 D C 1.998 178.276 176.300 -0.036 0.000 0.992 160 D CA 1.111 55.057 54.000 -0.091 0.000 0.833 160 D CB -0.195 40.551 40.800 -0.089 0.000 0.954 160 D HN 0.063 nan 8.370 nan 0.000 0.455 161 V N 1.275 121.166 119.914 -0.039 0.000 2.255 161 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 161 V C 2.531 178.621 176.094 -0.007 0.000 1.051 161 V CA 1.225 63.528 62.300 0.005 0.000 1.018 161 V CB -0.523 31.307 31.823 0.011 0.000 0.641 161 V HN 0.143 nan 8.190 nan 0.000 0.445 162 L N 0.499 121.723 121.223 0.002 0.000 2.079 162 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 162 L C 2.412 179.270 176.870 -0.020 0.000 1.081 162 L CA 1.924 56.767 54.840 0.005 0.000 0.752 162 L CB -0.867 41.242 42.059 0.084 0.000 0.896 162 L HN 0.425 nan 8.230 nan 0.000 0.433 163 E N -0.381 119.814 120.200 -0.009 0.000 2.153 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 163 E C 1.879 178.477 176.600 -0.004 0.000 0.988 163 E CA 1.373 57.772 56.400 -0.003 0.000 0.811 163 E CB -0.084 29.618 29.700 0.004 0.000 0.746 163 E HN 0.610 nan 8.360 nan 0.000 0.466 164 R N 0.227 120.717 120.500 -0.015 0.000 2.290 164 R HA 0.146 4.486 4.340 -0.000 0.000 0.197 164 R C 1.839 178.030 176.300 -0.181 0.000 0.913 164 R CA 0.263 56.327 56.100 -0.061 0.000 1.040 164 R CB -0.444 29.855 30.300 -0.002 0.000 0.992 164 R HN 0.121 nan 8.270 nan 0.000 0.500 165 L N -0.348 120.803 121.223 -0.120 0.000 2.253 165 L HA 0.228 4.568 4.340 -0.000 0.000 0.205 165 L C 1.615 178.473 176.870 -0.020 0.000 1.078 165 L CA 0.425 55.204 54.840 -0.103 0.000 0.805 165 L CB -0.082 41.933 42.059 -0.073 0.000 0.963 165 L HN 0.246 nan 8.230 nan 0.000 0.459 166 L N 1.200 122.391 121.223 -0.055 0.000 2.043 166 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 166 L C -0.670 176.214 176.870 0.023 0.000 1.075 166 L CA 2.179 56.978 54.840 -0.067 0.000 0.752 166 L CB -1.555 40.410 42.059 -0.156 0.000 0.891 166 L HN 0.132 nan 8.230 nan 0.000 0.432 167 P HA -0.221 nan 4.420 nan 0.000 0.216 167 P C 1.225 178.550 177.300 0.043 0.000 1.150 167 P CA 1.446 64.562 63.100 0.028 0.000 0.837 167 P CB -0.216 31.503 31.700 0.032 0.000 0.786 168 Y N -0.960 119.281 120.300 -0.098 0.000 2.220 168 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 168 Y C 2.324 178.135 175.900 -0.149 0.000 1.129 168 Y CA 1.098 59.116 58.100 -0.137 0.000 1.161 168 Y CB -0.974 37.374 38.460 -0.186 0.000 0.997 168 Y HN 0.045 nan 8.280 nan 0.000 0.522 169 W N 1.428 122.598 121.300 -0.216 0.000 2.355 169 W HA -0.271 4.389 4.660 -0.000 0.000 0.309 169 W C 1.487 177.849 176.519 -0.262 0.000 1.206 169 W CA 2.252 59.422 57.345 -0.291 0.000 1.284 169 W CB -0.762 28.584 29.460 -0.190 0.000 1.145 169 W HN 0.213 nan 8.180 nan 0.000 0.502 170 N N 0.207 118.801 118.700 -0.177 0.000 2.084 170 N HA -0.217 4.522 4.740 -0.000 0.000 0.190 170 N C 1.653 176.991 175.510 -0.288 0.000 1.030 170 N CA 1.996 54.916 53.050 -0.218 0.000 0.849 170 N CB -0.362 38.108 38.487 -0.029 0.000 1.012 170 N HN 0.277 nan 8.380 nan 0.000 0.423 171 E N -0.081 119.974 120.200 -0.240 0.000 2.076 171 E HA 0.014 4.363 4.350 -0.000 0.000 0.190 171 E C 1.815 178.232 176.600 -0.304 0.000 0.979 171 E CA 0.647 56.919 56.400 -0.213 0.000 0.807 171 E CB 0.316 29.951 29.700 -0.110 0.000 0.761 171 E HN 0.204 nan 8.360 nan 0.000 0.454 172 R N -0.095 120.099 120.500 -0.510 0.000 2.140 172 R HA 0.219 4.559 4.340 -0.000 0.000 0.200 172 R C 2.311 178.224 176.300 -0.646 0.000 1.069 172 R CA 0.381 56.149 56.100 -0.554 0.000 1.088 172 R CB -0.144 29.682 30.300 -0.790 0.000 1.012 172 R HN 0.163 nan 8.270 nan 0.000 0.500 173 I N 0.793 120.752 120.570 -1.018 0.000 2.235 173 I HA -0.085 4.085 4.170 -0.000 0.000 0.241 173 I C 2.550 178.088 176.117 -0.964 0.000 1.085 173 I CA 1.135 61.805 61.300 -1.049 0.000 1.378 173 I CB -0.597 36.735 38.000 -1.114 0.000 1.076 173 I HN 0.009 nan 8.210 nan 0.000 0.415 174 A N 1.700 123.679 122.820 -1.402 0.000 1.903 174 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 174 A C 0.104 177.323 177.584 -0.609 0.000 1.191 174 A CA 2.132 53.438 52.037 -1.220 0.000 0.638 174 A CB -2.076 16.238 19.000 -1.143 0.000 0.823 174 A HN 0.278 nan 8.150 nan 0.000 0.451 175 P HA -0.157 nan 4.420 nan 0.000 0.216 175 P C 1.236 178.402 177.300 -0.224 0.000 1.150 175 P CA 1.347 64.282 63.100 -0.275 0.000 0.837 175 P CB -0.036 31.535 31.700 -0.216 0.000 0.786 176 E N -0.617 119.455 120.200 -0.215 0.000 2.072 176 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 176 E C 2.122 178.637 176.600 -0.142 0.000 0.985 176 E CA 0.941 57.275 56.400 -0.111 0.000 0.801 176 E CB -1.049 28.650 29.700 -0.001 0.000 0.750 176 E HN 0.118 nan 8.360 nan 0.000 0.452 177 V N 1.734 121.500 119.914 -0.248 0.000 2.343 177 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 177 V C 2.536 178.283 176.094 -0.578 0.000 1.051 177 V CA 1.334 63.449 62.300 -0.310 0.000 1.036 177 V CB -0.559 31.070 31.823 -0.324 0.000 0.654 177 V HN 0.193 nan 8.190 nan 0.000 0.451 178 L N -0.545 120.355 121.223 -0.537 0.000 2.191 178 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 178 L C 2.532 179.317 176.870 -0.142 0.000 1.103 178 L CA 1.334 55.885 54.840 -0.482 0.000 0.769 178 L CB -0.468 41.450 42.059 -0.234 0.000 0.908 178 L HN 0.238 nan 8.230 nan 0.000 0.438 179 R N -0.180 120.259 120.500 -0.102 0.000 2.323 179 R HA 0.051 4.391 4.340 -0.000 0.000 0.198 179 R C 1.345 177.685 176.300 0.068 0.000 0.988 179 R CA 0.601 56.702 56.100 0.002 0.000 1.041 179 R CB 0.055 30.347 30.300 -0.014 0.000 0.926 179 R HN 0.449 nan 8.270 nan 0.000 0.476 180 G N 1.151 110.011 108.800 0.101 0.000 2.157 180 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 180 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 180 G C -0.136 174.842 174.900 0.130 0.000 0.982 180 G CA -0.252 44.967 45.100 0.198 0.000 0.650 180 G HN 0.243 nan 8.290 nan 0.000 0.527 181 K N 0.921 121.368 120.400 0.079 0.000 2.326 181 K HA 0.420 4.740 4.320 -0.000 0.000 0.275 181 K C 0.095 176.774 176.600 0.131 0.000 1.018 181 K CA 0.180 56.522 56.287 0.091 0.000 0.962 181 K CB 0.626 33.169 32.500 0.071 0.000 0.953 181 K HN 0.088 nan 8.250 nan 0.000 0.475 182 T N 4.200 118.847 114.554 0.154 0.000 2.723 182 T HA 0.258 4.608 4.350 -0.000 0.000 0.297 182 T C 0.081 174.997 174.700 0.360 0.000 0.925 182 T CA -0.478 61.755 62.100 0.221 0.000 1.030 182 T CB 0.092 69.031 68.868 0.119 0.000 0.905 182 T HN 0.229 nan 8.240 nan 0.000 0.502 183 I N 3.997 124.791 120.570 0.374 0.000 2.460 183 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 183 I C -0.182 176.129 176.117 0.323 0.000 0.989 183 I CA -1.356 60.153 61.300 0.347 0.000 1.173 183 I CB 1.485 39.661 38.000 0.294 0.000 1.338 183 I HN 0.428 nan 8.210 nan 0.000 0.456 184 L N 7.147 128.366 121.223 -0.006 0.000 2.333 184 L HA 0.605 4.945 4.340 -0.000 0.000 0.280 184 L C -0.964 175.849 176.870 -0.094 0.000 1.004 184 L CA -0.055 54.585 54.840 -0.333 0.000 0.820 184 L CB 1.223 42.564 42.059 -1.197 0.000 1.247 184 L HN 0.394 nan 8.230 nan 0.000 0.416 185 I N 4.074 124.630 120.570 -0.024 0.000 2.382 185 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 185 I C -0.111 175.979 176.117 -0.044 0.000 1.007 185 I CA -0.362 60.967 61.300 0.049 0.000 1.142 185 I CB 1.716 39.777 38.000 0.100 0.000 1.289 185 I HN 0.644 nan 8.210 nan 0.000 0.453 186 S N 5.689 121.347 115.700 -0.071 0.000 2.464 186 S HA 0.727 5.197 4.470 -0.000 0.000 0.313 186 S C 0.041 174.544 174.600 -0.163 0.000 1.078 186 S CA -0.262 57.861 58.200 -0.127 0.000 1.096 186 S CB 0.199 63.307 63.200 -0.154 0.000 1.032 186 S HN 0.733 nan 8.310 nan 0.000 0.498 187 A N 4.742 127.445 122.820 -0.195 0.000 3.978 187 A HA 0.800 5.120 4.320 -0.000 0.000 0.159 187 A C -0.481 176.777 177.584 -0.543 0.000 0.922 187 A CA -0.564 51.295 52.037 -0.297 0.000 0.937 187 A CB 0.605 19.557 19.000 -0.079 0.000 1.509 187 A HN 0.822 nan 8.150 nan 0.000 0.739 188 H N -2.262 116.813 119.070 0.008 0.000 2.869 188 H HA 0.417 4.973 4.556 -0.000 0.000 0.342 188 H C 1.389 176.694 175.328 -0.038 0.000 1.250 188 H CA -0.156 55.880 56.048 -0.020 0.000 1.217 188 H CB 1.092 30.899 29.762 0.074 0.000 1.917 188 H HN 0.761 nan 8.280 nan 0.000 0.586 189 G N 0.414 109.273 108.800 0.098 0.000 2.514 189 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.217 189 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.217 189 G C 1.091 176.045 174.900 0.090 0.000 1.198 189 G CA 0.915 46.058 45.100 0.072 0.000 0.780 189 G HN 0.511 nan 8.290 nan 0.000 0.565 190 N N 0.567 119.338 118.700 0.119 0.000 2.368 190 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 190 N C 2.604 178.157 175.510 0.071 0.000 1.021 190 N CA 1.277 54.380 53.050 0.088 0.000 0.888 190 N CB -0.167 38.361 38.487 0.068 0.000 0.995 190 N HN 0.455 nan 8.380 nan 0.000 0.437 191 S N -0.060 115.696 115.700 0.095 0.000 2.423 191 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 191 S C 2.071 176.690 174.600 0.031 0.000 1.014 191 S CA 0.817 59.060 58.200 0.071 0.000 0.965 191 S CB -0.243 63.025 63.200 0.112 0.000 0.785 191 S HN 0.060 nan 8.310 nan 0.000 0.495 192 S N 1.838 117.553 115.700 0.025 0.000 2.387 192 S HA 0.094 4.564 4.470 -0.000 0.000 0.226 192 S C 2.018 176.592 174.600 -0.045 0.000 1.026 192 S CA 0.615 58.800 58.200 -0.024 0.000 0.972 192 S CB -0.234 62.946 63.200 -0.033 0.000 0.814 192 S HN 0.523 nan 8.310 nan 0.000 0.477 193 R N 1.250 121.744 120.500 -0.011 0.000 2.096 193 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 193 R C 2.547 178.845 176.300 -0.004 0.000 1.127 193 R CA 1.272 57.365 56.100 -0.011 0.000 0.968 193 R CB -0.482 29.840 30.300 0.037 0.000 0.861 193 R HN 0.395 nan 8.270 nan 0.000 0.440 194 A N 1.205 124.037 122.820 0.019 0.000 1.877 194 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 194 A C 2.132 179.704 177.584 -0.019 0.000 1.186 194 A CA 1.078 53.136 52.037 0.035 0.000 0.620 194 A CB -0.594 18.429 19.000 0.038 0.000 0.822 194 A HN 0.275 nan 8.150 nan 0.000 0.443 195 L N -0.544 120.637 121.223 -0.071 0.000 2.093 195 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 195 L C 2.489 179.258 176.870 -0.168 0.000 1.085 195 L CA 1.221 55.967 54.840 -0.158 0.000 0.755 195 L CB -0.307 41.637 42.059 -0.193 0.000 0.904 195 L HN 0.433 nan 8.230 nan 0.000 0.435 196 L N -0.257 120.881 121.223 -0.141 0.000 2.046 196 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 196 L C 2.631 179.439 176.870 -0.103 0.000 1.077 196 L CA 1.339 56.091 54.840 -0.146 0.000 0.747 196 L CB -0.543 41.404 42.059 -0.186 0.000 0.896 196 L HN 0.284 nan 8.230 nan 0.000 0.432 197 K N -0.467 119.891 120.400 -0.070 0.000 2.063 197 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 197 K C 2.201 178.761 176.600 -0.067 0.000 1.048 197 K CA 1.893 58.139 56.287 -0.068 0.000 0.928 197 K CB -0.109 32.350 32.500 -0.067 0.000 0.713 197 K HN 0.292 nan 8.250 nan 0.000 0.442 198 H N 0.509 119.488 119.070 -0.152 0.000 2.299 198 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 198 H C 1.902 177.119 175.328 -0.185 0.000 1.078 198 H CA 1.988 57.936 56.048 -0.167 0.000 1.323 198 H CB -0.219 29.409 29.762 -0.223 0.000 1.381 198 H HN 0.121 nan 8.280 nan 0.000 0.498 199 L N -0.037 120.994 121.223 -0.320 0.000 2.083 199 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 199 L C 1.834 178.576 176.870 -0.213 0.000 1.083 199 L CA 1.654 56.294 54.840 -0.333 0.000 0.752 199 L CB -0.286 41.595 42.059 -0.298 0.000 0.899 199 L HN 0.432 nan 8.230 nan 0.000 0.433 200 E N -0.354 119.755 120.200 -0.152 0.000 2.474 200 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 200 E C 1.022 177.563 176.600 -0.099 0.000 1.039 200 E CA 0.374 56.718 56.400 -0.094 0.000 0.881 200 E CB 0.399 30.076 29.700 -0.038 0.000 0.970 200 E HN 0.476 nan 8.360 nan 0.000 0.486 201 G N 2.480 111.199 108.800 -0.135 0.000 2.295 201 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 201 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 201 G C 0.169 175.014 174.900 -0.091 0.000 1.055 201 G CA 0.032 45.062 45.100 -0.116 0.000 0.922 201 G HN 0.236 nan 8.290 nan 0.000 0.503 202 I N 1.402 121.916 120.570 -0.092 0.000 2.588 202 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 202 I C 1.503 177.545 176.117 -0.125 0.000 1.119 202 I CA 0.177 61.426 61.300 -0.085 0.000 1.419 202 I CB 0.921 38.880 38.000 -0.069 0.000 1.394 202 I HN 0.454 nan 8.210 nan 0.000 0.562 203 S N 3.185 118.821 115.700 -0.106 0.000 2.600 203 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 203 S C 0.632 175.117 174.600 -0.193 0.000 1.325 203 S CA -0.638 57.486 58.200 -0.126 0.000 1.002 203 S CB 1.115 64.271 63.200 -0.075 0.000 0.921 203 S HN 0.583 nan 8.310 nan 0.000 0.554 204 D N 1.153 121.415 120.400 -0.231 0.000 2.182 204 D HA -0.060 4.579 4.640 -0.000 0.000 0.201 204 D C 1.700 177.939 176.300 -0.101 0.000 0.986 204 D CA 1.570 55.395 54.000 -0.292 0.000 0.847 204 D CB -0.225 40.502 40.800 -0.122 0.000 0.942 204 D HN 0.714 nan 8.370 nan 0.000 0.467 205 E N 0.331 120.499 120.200 -0.054 0.000 2.051 205 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 205 E C 1.567 178.161 176.600 -0.010 0.000 0.979 205 E CA 0.813 57.206 56.400 -0.011 0.000 0.803 205 E CB -0.126 29.570 29.700 -0.006 0.000 0.761 205 E HN 0.208 nan 8.360 nan 0.000 0.451 206 D N 0.184 120.568 120.400 -0.027 0.000 2.219 206 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 206 D C 1.794 178.093 176.300 -0.003 0.000 0.970 206 D CA 0.427 54.420 54.000 -0.012 0.000 0.851 206 D CB -0.070 40.719 40.800 -0.018 0.000 0.943 206 D HN 0.101 nan 8.370 nan 0.000 0.488 207 I N 1.163 121.715 120.570 -0.030 0.000 2.567 207 I HA -0.176 3.993 4.170 -0.000 0.000 0.257 207 I C 1.990 178.134 176.117 0.045 0.000 1.184 207 I CA 0.675 61.970 61.300 -0.008 0.000 1.451 207 I CB -0.126 37.837 38.000 -0.062 0.000 1.089 207 I HN -0.071 nan 8.210 nan 0.000 0.441 208 I N 0.650 121.251 120.570 0.051 0.000 2.454 208 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 208 I C 1.417 177.576 176.117 0.069 0.000 1.156 208 I CA 0.971 62.315 61.300 0.073 0.000 1.433 208 I CB -0.607 37.433 38.000 0.067 0.000 1.082 208 I HN 0.286 nan 8.210 nan 0.000 0.432 209 N N 0.723 119.458 118.700 0.058 0.000 2.398 209 N HA 0.095 4.835 4.740 -0.000 0.000 0.188 209 N C 0.294 175.853 175.510 0.082 0.000 1.122 209 N CA 0.490 53.577 53.050 0.062 0.000 0.866 209 N CB 0.515 39.032 38.487 0.049 0.000 0.970 209 N HN 0.189 nan 8.380 nan 0.000 0.462 210 I N 1.651 122.275 120.570 0.090 0.000 2.312 210 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 210 I C 0.204 176.387 176.117 0.109 0.000 1.031 210 I CA 0.136 61.507 61.300 0.117 0.000 1.293 210 I CB 0.570 38.633 38.000 0.105 0.000 1.403 210 I HN -0.286 nan 8.210 nan 0.000 0.484 211 T N 7.594 122.219 114.554 0.118 0.000 2.824 211 T HA 0.600 4.949 4.350 -0.000 0.000 0.282 211 T C -0.000 174.755 174.700 0.092 0.000 0.993 211 T CA -0.488 61.667 62.100 0.092 0.000 0.967 211 T CB 1.667 70.576 68.868 0.068 0.000 0.960 211 T HN 0.246 nan 8.240 nan 0.000 0.441 212 L N 5.743 127.010 121.223 0.074 0.000 2.295 212 L HA 0.494 4.834 4.340 -0.000 0.000 0.285 212 L C -1.921 174.930 176.870 -0.031 0.000 1.035 212 L CA -2.261 52.617 54.840 0.064 0.000 0.806 212 L CB 1.275 43.388 42.059 0.089 0.000 1.214 212 L HN 0.354 nan 8.230 nan 0.000 0.426 213 P HA 0.108 nan 4.420 nan 0.000 0.274 213 P C -0.485 176.761 177.300 -0.091 0.000 1.231 213 P CA -0.359 62.652 63.100 -0.148 0.000 0.790 213 P CB 0.971 32.505 31.700 -0.276 0.000 0.951 214 T N -2.604 111.906 114.554 -0.073 0.000 2.913 214 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 214 T C 1.032 175.703 174.700 -0.049 0.000 1.029 214 T CA 0.216 62.273 62.100 -0.070 0.000 1.104 214 T CB -0.246 68.591 68.868 -0.051 0.000 0.964 214 T HN 0.796 nan 8.240 nan 0.000 0.532 215 G N 1.031 109.805 108.800 -0.043 0.000 2.366 215 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.299 215 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.299 215 G C -0.170 174.727 174.900 -0.005 0.000 1.020 215 G CA 0.053 45.144 45.100 -0.016 0.000 1.026 215 G HN 1.227 nan 8.290 nan 0.000 0.512 216 V N 0.643 120.561 119.914 0.007 0.000 2.569 216 V HA 0.412 4.532 4.120 -0.000 0.000 0.301 216 V C -2.073 174.076 176.094 0.092 0.000 1.044 216 V CA -1.728 60.600 62.300 0.047 0.000 0.874 216 V CB 2.548 34.390 31.823 0.032 0.000 1.002 216 V HN 0.162 nan 8.190 nan 0.000 0.424 217 P HA 0.284 nan 4.420 nan 0.000 0.268 217 P C -0.675 176.680 177.300 0.092 0.000 1.204 217 P CA 0.229 63.350 63.100 0.036 0.000 0.768 217 P CB 0.450 32.139 31.700 -0.019 0.000 0.842 218 I N 3.821 124.417 120.570 0.043 0.000 2.354 218 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 218 I C -0.108 175.996 176.117 -0.022 0.000 1.007 218 I CA -1.007 60.295 61.300 0.003 0.000 1.167 218 I CB 1.246 39.215 38.000 -0.052 0.000 1.320 218 I HN 0.169 nan 8.210 nan 0.000 0.458 219 L N 8.084 129.302 121.223 -0.008 0.000 2.292 219 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 219 L C -1.203 175.689 176.870 0.036 0.000 1.065 219 L CA -0.110 54.753 54.840 0.039 0.000 0.806 219 L CB 1.177 43.291 42.059 0.091 0.000 1.175 219 L HN 0.484 nan 8.230 nan 0.000 0.431 220 L N 4.889 126.152 121.223 0.067 0.000 2.381 220 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 220 L C -0.827 176.102 176.870 0.097 0.000 0.988 220 L CA -0.084 54.791 54.840 0.057 0.000 0.824 220 L CB 1.878 43.956 42.059 0.032 0.000 1.263 220 L HN 0.688 nan 8.230 nan 0.000 0.410 221 E N 5.846 126.093 120.200 0.078 0.000 2.133 221 E HA 0.541 4.891 4.350 -0.000 0.000 0.274 221 E C -1.203 175.455 176.600 0.095 0.000 0.930 221 E CA -0.510 55.948 56.400 0.095 0.000 0.770 221 E CB 1.743 31.482 29.700 0.064 0.000 1.104 221 E HN 0.468 nan 8.360 nan 0.000 0.403 222 L N 2.106 123.421 121.223 0.154 0.000 2.322 222 L HA 0.434 4.773 4.340 -0.000 0.000 0.269 222 L C 0.141 177.119 176.870 0.181 0.000 1.012 222 L CA -1.170 53.773 54.840 0.172 0.000 0.815 222 L CB 1.113 43.317 42.059 0.242 0.000 1.295 222 L HN 0.550 nan 8.230 nan 0.000 0.438 223 D N -1.108 119.379 120.400 0.146 0.000 2.529 223 D HA 0.106 4.746 4.640 -0.000 0.000 0.273 223 D C 0.578 176.993 176.300 0.192 0.000 1.197 223 D CA -0.575 53.486 54.000 0.102 0.000 1.070 223 D CB 0.479 41.311 40.800 0.054 0.000 1.134 223 D HN 0.529 nan 8.370 nan 0.000 0.590 224 E N -0.983 119.288 120.200 0.118 0.000 2.273 224 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 224 E C 0.558 177.280 176.600 0.204 0.000 1.002 224 E CA 0.824 57.336 56.400 0.187 0.000 0.828 224 E CB -0.230 29.520 29.700 0.083 0.000 0.747 224 E HN 0.346 nan 8.360 nan 0.000 0.491 225 N N 0.209 118.995 118.700 0.144 0.000 2.235 225 N HA 0.116 4.856 4.740 -0.000 0.000 0.209 225 N C 0.225 175.814 175.510 0.132 0.000 1.122 225 N CA 0.111 53.229 53.050 0.113 0.000 0.845 225 N CB 0.685 39.214 38.487 0.070 0.000 1.004 225 N HN 0.106 nan 8.380 nan 0.000 0.499 226 L N -0.221 121.111 121.223 0.182 0.000 4.040 226 L HA -0.282 4.058 4.340 -0.000 0.000 0.410 226 L C -0.234 176.713 176.870 0.128 0.000 1.187 226 L CA 0.737 55.702 54.840 0.208 0.000 0.956 226 L CB -1.302 40.923 42.059 0.277 0.000 2.022 226 L HN 0.170 nan 8.230 nan 0.000 0.897 227 R N 0.551 121.095 120.500 0.074 0.000 2.407 227 R HA 0.705 5.045 4.340 -0.000 0.000 0.303 227 R C 0.622 176.929 176.300 0.012 0.000 0.981 227 R CA 0.111 56.210 56.100 -0.002 0.000 0.905 227 R CB 1.444 31.735 30.300 -0.016 0.000 1.099 227 R HN 0.228 nan 8.270 nan 0.000 0.459 228 A N 2.392 125.198 122.820 -0.023 0.000 2.540 228 A HA 0.038 4.358 4.320 -0.000 0.000 0.239 228 A C 1.197 178.778 177.584 -0.004 0.000 1.061 228 A CA -0.220 51.812 52.037 -0.008 0.000 0.758 228 A CB 0.393 19.375 19.000 -0.030 0.000 0.991 228 A HN 0.624 nan 8.150 nan 0.000 0.502 229 V N 2.515 122.434 119.914 0.007 0.000 3.052 229 V HA 0.268 4.388 4.120 -0.000 0.000 0.254 229 V C 1.389 177.475 176.094 -0.013 0.000 1.100 229 V CA 1.605 63.906 62.300 0.000 0.000 1.112 229 V CB -0.769 31.058 31.823 0.008 0.000 0.738 229 V HN 1.168 nan 8.190 nan 0.000 0.469 230 G N -0.305 108.484 108.800 -0.019 0.000 2.687 230 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 230 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 230 G C -3.158 171.708 174.900 -0.056 0.000 1.420 230 G CA -0.863 44.215 45.100 -0.037 0.000 0.796 230 G HN -0.043 nan 8.290 nan 0.000 0.485 231 P HA 0.136 nan 4.420 nan 0.000 0.272 231 P C -0.120 177.055 177.300 -0.209 0.000 1.230 231 P CA -0.165 62.834 63.100 -0.168 0.000 0.788 231 P CB 0.333 31.888 31.700 -0.242 0.000 0.949 232 H N 0.094 119.061 119.070 -0.172 0.000 2.929 232 H HA 0.078 4.634 4.556 -0.000 0.000 0.358 232 H C -0.347 174.790 175.328 -0.318 0.000 1.111 232 H CA -0.081 55.817 56.048 -0.250 0.000 1.409 232 H CB 0.416 29.968 29.762 -0.350 0.000 1.373 232 H HN 0.485 nan 8.280 nan 0.000 0.610 233 Q N 2.660 122.348 119.800 -0.187 0.000 2.327 233 Q HA 0.281 4.621 4.340 -0.000 0.000 0.270 233 Q C -1.401 174.525 176.000 -0.123 0.000 1.022 233 Q CA -0.692 55.012 55.803 -0.165 0.000 0.773 233 Q CB 0.790 29.503 28.738 -0.041 0.000 1.251 233 Q HN 0.533 nan 8.270 nan 0.000 0.457 234 F N 3.922 123.925 119.950 0.088 0.000 2.472 234 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 234 F C 0.183 176.013 175.800 0.051 0.000 1.090 234 F CA -0.471 57.575 58.000 0.075 0.000 1.188 234 F CB 0.572 39.616 39.000 0.072 0.000 1.105 234 F HN 0.343 nan 8.300 nan 0.000 0.536 235 L N 4.671 126.021 121.223 0.212 0.000 2.295 235 L HA 0.624 4.963 4.340 -0.000 0.000 0.288 235 L C 0.579 177.523 176.870 0.123 0.000 1.079 235 L CA -0.111 54.813 54.840 0.140 0.000 0.830 235 L CB -0.067 42.052 42.059 0.101 0.000 1.200 235 L HN 0.932 nan 8.230 nan 0.000 0.438 236 G N 2.629 111.494 108.800 0.108 0.000 2.352 236 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.283 236 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.283 236 G C -1.806 173.133 174.900 0.066 0.000 1.308 236 G CA -0.912 44.234 45.100 0.077 0.000 0.892 236 G HN 0.461 nan 8.290 nan 0.000 0.504 237 D N 0.327 120.753 120.400 0.044 0.000 2.338 237 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 237 D C 1.765 178.082 176.300 0.028 0.000 1.237 237 D CA -0.159 53.861 54.000 0.033 0.000 0.883 237 D CB 0.919 41.732 40.800 0.021 0.000 1.087 237 D HN 0.295 nan 8.370 nan 0.000 0.485 238 Q N 2.844 122.667 119.800 0.038 0.000 2.135 238 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 238 Q C 2.055 178.060 176.000 0.008 0.000 0.981 238 Q CA 1.957 57.781 55.803 0.036 0.000 0.856 238 Q CB -0.691 28.078 28.738 0.050 0.000 0.902 238 Q HN 0.809 nan 8.270 nan 0.000 0.425 239 E N 1.016 121.220 120.200 0.007 0.000 2.051 239 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 239 E C 2.066 178.657 176.600 -0.015 0.000 0.991 239 E CA 1.583 57.981 56.400 -0.002 0.000 0.799 239 E CB -0.797 28.905 29.700 0.002 0.000 0.748 239 E HN 0.470 nan 8.360 nan 0.000 0.449 240 A N 0.314 123.125 122.820 -0.015 0.000 1.930 240 A HA 0.064 4.383 4.320 -0.000 0.000 0.217 240 A C 2.477 180.030 177.584 -0.052 0.000 1.175 240 A CA 1.435 53.458 52.037 -0.025 0.000 0.627 240 A CB -0.357 18.634 19.000 -0.014 0.000 0.815 240 A HN 0.511 nan 8.150 nan 0.000 0.443 241 I N -0.673 119.857 120.570 -0.068 0.000 2.315 241 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 241 I C 2.563 178.575 176.117 -0.174 0.000 1.117 241 I CA 0.939 62.150 61.300 -0.149 0.000 1.404 241 I CB -0.285 37.611 38.000 -0.173 0.000 1.071 241 I HN 0.305 nan 8.210 nan 0.000 0.419 242 Q N 0.623 120.362 119.800 -0.103 0.000 2.167 242 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 242 Q C 2.438 178.400 176.000 -0.064 0.000 0.970 242 Q CA 1.637 57.392 55.803 -0.079 0.000 0.855 242 Q CB -0.324 28.394 28.738 -0.033 0.000 0.911 242 Q HN 0.550 nan 8.270 nan 0.000 0.438 243 A N 0.785 123.573 122.820 -0.053 0.000 1.969 243 A HA 0.010 4.329 4.320 -0.000 0.000 0.218 243 A C 2.272 179.827 177.584 -0.049 0.000 1.169 243 A CA 1.533 53.546 52.037 -0.040 0.000 0.635 243 A CB -0.446 18.537 19.000 -0.029 0.000 0.810 243 A HN 0.332 nan 8.150 nan 0.000 0.445 244 A N -0.079 122.698 122.820 -0.072 0.000 1.930 244 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 244 A C 2.074 179.607 177.584 -0.084 0.000 1.175 244 A CA 1.355 53.346 52.037 -0.077 0.000 0.627 244 A CB -0.505 18.434 19.000 -0.101 0.000 0.815 244 A HN 0.488 nan 8.150 nan 0.000 0.443 245 I N -0.649 119.855 120.570 -0.110 0.000 2.202 245 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 245 I C 2.508 178.601 176.117 -0.040 0.000 1.091 245 I CA 1.696 62.942 61.300 -0.090 0.000 1.368 245 I CB -0.232 37.703 38.000 -0.108 0.000 1.058 245 I HN 0.344 nan 8.210 nan 0.000 0.410 246 K N 1.574 121.953 120.400 -0.035 0.000 2.147 246 K HA -0.255 4.065 4.320 -0.000 0.000 0.205 246 K C 2.188 178.779 176.600 -0.015 0.000 1.049 246 K CA 1.500 57.777 56.287 -0.017 0.000 0.936 246 K CB -0.017 32.474 32.500 -0.016 0.000 0.722 246 K HN 0.127 nan 8.250 nan 0.000 0.446 247 K N 0.333 120.720 120.400 -0.022 0.000 2.032 247 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 247 K C 1.825 178.418 176.600 -0.012 0.000 1.048 247 K CA 1.586 57.862 56.287 -0.018 0.000 0.927 247 K CB 0.014 32.501 32.500 -0.022 0.000 0.712 247 K HN 0.005 nan 8.250 nan 0.000 0.441 248 V N 1.806 121.714 119.914 -0.010 0.000 2.358 248 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 248 V C 2.001 178.104 176.094 0.016 0.000 1.047 248 V CA 1.991 64.294 62.300 0.005 0.000 1.035 248 V CB -0.466 31.364 31.823 0.012 0.000 0.658 248 V HN 0.404 nan 8.190 nan 0.000 0.452 249 E N 0.022 120.232 120.200 0.016 0.000 2.077 249 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 249 E C 1.868 178.476 176.600 0.014 0.000 0.989 249 E CA 1.446 57.861 56.400 0.024 0.000 0.800 249 E CB -0.271 29.441 29.700 0.021 0.000 0.746 249 E HN 0.552 nan 8.360 nan 0.000 0.452 250 D N 0.799 121.201 120.400 0.002 0.000 2.309 250 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 250 D C 1.642 177.934 176.300 -0.014 0.000 0.968 250 D CA 0.760 54.756 54.000 -0.005 0.000 0.882 250 D CB -0.139 40.656 40.800 -0.009 0.000 0.918 250 D HN 0.255 nan 8.370 nan 0.000 0.503 251 Q N -0.461 119.328 119.800 -0.018 0.000 2.291 251 Q HA -0.012 4.328 4.340 -0.000 0.000 0.205 251 Q C 1.776 177.747 176.000 -0.047 0.000 0.970 251 Q CA 1.076 56.853 55.803 -0.043 0.000 0.876 251 Q CB 0.059 28.761 28.738 -0.060 0.000 0.935 251 Q HN 0.224 nan 8.270 nan 0.000 0.455 252 G N 0.259 109.051 108.800 -0.013 0.000 3.284 252 G HA2 0.077 4.037 3.960 -0.000 0.000 0.236 252 G HA3 0.077 4.037 3.960 -0.000 0.000 0.236 252 G C -0.048 174.856 174.900 0.006 0.000 1.158 252 G CA -0.244 44.859 45.100 0.007 0.000 0.774 252 G HN 0.009 nan 8.290 nan 0.000 0.545 253 K N 0.631 121.027 120.400 -0.006 0.000 2.164 253 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 253 K C 0.348 176.940 176.600 -0.012 0.000 0.951 253 K CA -0.766 55.518 56.287 -0.006 0.000 0.844 253 K CB 2.813 35.309 32.500 -0.006 0.000 1.099 253 K HN 0.028 nan 8.250 nan 0.000 0.435 254 V N 0.000 119.907 119.914 -0.012 0.000 2.409 254 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 254 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 254 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556