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 2ivo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLALGIEGTA HTLGIGIVSE DKVLANVFDT LTTEKGGIHP KEAAEHHARL DATA SEQUENCE MKPLLRKALS EAGVSLDDID VIAFSQGPGL GPALRVVATA ARALAVKYRK DATA SEQUENCE PIVGVNHCIA HVEITKMFGV KDPVGLYVSG GNTQVLALEG GRYRVFGETL DATA SEQUENCE DIGIGNAIDV FARELGLGFP GGPKVEKLAE KGEKYIELPY AVKGMDLSFS DATA SEQUENCE GLLTEAIRKY RSGKYRVEDL AYSFQETAFA ALVEVTERAV AHTEKDEVVL DATA SEQUENCE VGGVAANNRL REMLRIMTED RGIKFFVPPY DLCRDNGAMI AYTGLRMYKA DATA SEQUENCE GISFRLEETI VKQKFRTDEV EIVWH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 L N 1.686 122.885 121.223 -0.039 0.000 2.342 2 L HA 1.023 5.367 4.340 0.006 0.000 0.271 2 L C -0.253 176.564 176.870 -0.088 0.000 1.008 2 L CA -0.758 54.048 54.840 -0.058 0.000 0.818 2 L CB 2.120 44.142 42.059 -0.062 0.000 1.296 2 L HN 0.860 nan 8.230 nan 0.000 0.427 3 A N 2.590 125.356 122.820 -0.090 0.000 2.393 3 A HA 0.742 5.066 4.320 0.006 0.000 0.306 3 A C -1.490 176.032 177.584 -0.104 0.000 1.050 3 A CA -0.455 51.513 52.037 -0.116 0.000 0.724 3 A CB 1.789 20.716 19.000 -0.122 0.000 1.248 3 A HN 0.615 nan 8.150 nan 0.000 0.424 4 L N 2.143 123.298 121.223 -0.114 0.000 2.282 4 L HA 0.793 5.137 4.340 0.006 0.000 0.288 4 L C 0.290 177.110 176.870 -0.084 0.000 1.033 4 L CA 0.153 54.934 54.840 -0.099 0.000 0.807 4 L CB 1.612 43.608 42.059 -0.106 0.000 1.209 4 L HN 0.793 nan 8.230 nan 0.000 0.423 5 G N 6.081 114.835 108.800 -0.077 0.000 2.544 5 G HA2 0.631 4.595 3.960 0.006 0.000 0.313 5 G HA3 0.631 4.595 3.960 0.006 0.000 0.313 5 G C -1.146 173.724 174.900 -0.051 0.000 1.316 5 G CA -0.499 44.564 45.100 -0.062 0.000 0.944 5 G HN 0.575 nan 8.290 nan 0.000 0.489 6 I N 1.303 121.870 120.570 -0.005 0.000 2.378 6 I HA 0.397 4.571 4.170 0.006 0.000 0.291 6 I C -0.452 175.682 176.117 0.029 0.000 0.992 6 I CA -0.840 60.461 61.300 0.002 0.000 1.154 6 I CB 2.193 40.210 38.000 0.029 0.000 1.315 6 I HN 0.465 nan 8.210 nan 0.000 0.448 7 E N 4.977 125.172 120.200 -0.008 0.000 2.176 7 E HA 0.715 5.069 4.350 0.006 0.000 0.267 7 E C -0.336 176.260 176.600 -0.006 0.000 0.893 7 E CA -0.737 55.680 56.400 0.029 0.000 0.761 7 E CB 1.876 31.597 29.700 0.035 0.000 1.133 7 E HN 0.708 nan 8.360 nan 0.000 0.409 8 G N 2.748 111.580 108.800 0.054 0.000 4.775 8 G HA2 0.054 4.018 3.960 0.006 0.000 0.222 8 G HA3 0.054 4.018 3.960 0.006 0.000 0.222 8 G C 0.432 175.448 174.900 0.193 0.000 0.974 8 G CA -0.005 45.130 45.100 0.058 0.000 0.614 8 G HN 0.575 nan 8.290 nan 0.000 0.427 9 T N -3.068 111.544 114.554 0.097 0.000 3.043 9 T HA 0.557 4.911 4.350 0.006 0.000 0.263 9 T C 1.337 176.078 174.700 0.068 0.000 1.094 9 T CA 1.545 63.655 62.100 0.017 0.000 1.127 9 T CB 0.591 69.293 68.868 -0.276 0.000 0.905 9 T HN 0.931 nan 8.240 nan 0.000 0.490 10 A N 0.337 123.248 122.820 0.152 0.000 3.689 10 A HA 0.531 4.855 4.320 0.006 0.000 0.174 10 A C 1.162 178.941 177.584 0.325 0.000 0.741 10 A CA -0.216 51.955 52.037 0.224 0.000 0.952 10 A CB -0.415 18.693 19.000 0.180 0.000 1.740 10 A HN 0.311 nan 8.150 nan 0.000 0.770 11 H N -0.020 119.117 119.070 0.111 0.000 2.436 11 H HA 0.041 4.600 4.556 0.005 0.000 0.294 11 H C -0.016 175.371 175.328 0.099 0.000 1.048 11 H CA 1.197 57.287 56.048 0.069 0.000 1.353 11 H CB 0.109 29.911 29.762 0.066 0.000 1.414 11 H HN 0.466 nan 8.280 nan 0.000 0.536 12 T N 2.718 117.427 114.554 0.257 0.000 2.832 12 T HA 0.215 4.569 4.350 0.006 0.000 0.296 12 T C -0.175 174.538 174.700 0.022 0.000 0.968 12 T CA -0.451 61.757 62.100 0.180 0.000 1.107 12 T CB 1.458 70.459 68.868 0.221 0.000 0.916 12 T HN -0.009 nan 8.240 nan 0.000 0.517 13 L N 3.464 124.642 121.223 -0.074 0.000 2.282 13 L HA 0.729 5.073 4.340 0.006 0.000 0.288 13 L C 0.143 176.988 176.870 -0.042 0.000 1.033 13 L CA -0.006 54.670 54.840 -0.273 0.000 0.807 13 L CB 0.668 42.546 42.059 -0.302 0.000 1.209 13 L HN 0.750 nan 8.230 nan 0.000 0.423 14 G N 6.434 115.187 108.800 -0.079 0.000 2.666 14 G HA2 0.604 4.568 3.960 0.006 0.000 0.303 14 G HA3 0.604 4.568 3.960 0.006 0.000 0.303 14 G C -1.211 173.586 174.900 -0.171 0.000 1.412 14 G CA -0.453 44.561 45.100 -0.144 0.000 0.979 14 G HN 0.568 nan 8.290 nan 0.000 0.507 15 I N 1.639 122.078 120.570 -0.219 0.000 2.441 15 I HA 0.696 4.870 4.170 0.006 0.000 0.295 15 I C 0.462 176.452 176.117 -0.213 0.000 0.994 15 I CA -0.776 60.422 61.300 -0.169 0.000 1.144 15 I CB 2.310 40.237 38.000 -0.121 0.000 1.314 15 I HN 0.590 nan 8.210 nan 0.000 0.445 16 G N 6.233 114.937 108.800 -0.159 0.000 2.706 16 G HA2 0.762 4.726 3.960 0.006 0.000 0.297 16 G HA3 0.762 4.726 3.960 0.006 0.000 0.297 16 G C -1.385 173.454 174.900 -0.101 0.000 1.403 16 G CA -0.415 44.597 45.100 -0.147 0.000 0.954 16 G HN 0.447 nan 8.290 nan 0.000 0.500 17 I N 1.252 121.771 120.570 -0.085 0.000 2.436 17 I HA 0.589 4.762 4.170 0.006 0.000 0.289 17 I C -0.073 176.016 176.117 -0.047 0.000 1.010 17 I CA -1.161 60.098 61.300 -0.069 0.000 1.098 17 I CB 2.135 40.092 38.000 -0.071 0.000 1.266 17 I HN 0.469 nan 8.210 nan 0.000 0.434 18 V N 2.195 122.088 119.914 -0.035 0.000 3.078 18 V HA 0.832 4.956 4.120 0.006 0.000 0.311 18 V C -0.123 175.965 176.094 -0.010 0.000 1.138 18 V CA -0.401 61.894 62.300 -0.008 0.000 1.007 18 V CB 1.729 33.577 31.823 0.041 0.000 1.045 18 V HN 0.792 nan 8.190 nan 0.000 0.432 19 S N 1.401 117.101 115.700 -0.000 0.000 2.618 19 S HA 0.553 5.027 4.470 0.006 0.000 0.284 19 S C 0.794 175.412 174.600 0.030 0.000 1.102 19 S CA 0.225 58.424 58.200 -0.002 0.000 0.984 19 S CB 1.146 64.339 63.200 -0.011 0.000 1.280 19 S HN 0.796 nan 8.310 nan 0.000 0.525 20 E N 1.423 121.633 120.200 0.018 0.000 2.051 20 E HA -0.077 4.277 4.350 0.006 0.000 0.192 20 E C 1.426 178.078 176.600 0.085 0.000 0.991 20 E CA 1.966 58.393 56.400 0.045 0.000 0.799 20 E CB -0.168 29.538 29.700 0.011 0.000 0.748 20 E HN 0.725 nan 8.360 nan 0.000 0.449 21 D N -0.011 120.397 120.400 0.013 0.000 2.380 21 D HA -0.006 4.638 4.640 0.006 0.000 0.212 21 D C 0.577 176.819 176.300 -0.097 0.000 1.021 21 D CA 0.301 54.276 54.000 -0.043 0.000 0.884 21 D CB 0.249 41.025 40.800 -0.041 0.000 1.001 21 D HN 0.147 nan 8.370 nan 0.000 0.506 22 K N 0.825 121.189 120.400 -0.059 0.000 2.385 22 K HA 0.488 4.812 4.320 0.006 0.000 0.248 22 K C -0.930 175.642 176.600 -0.046 0.000 0.955 22 K CA -0.826 55.421 56.287 -0.067 0.000 0.816 22 K CB 2.955 35.432 32.500 -0.038 0.000 1.250 22 K HN -0.256 nan 8.250 nan 0.000 0.434 23 V N 3.815 123.703 119.914 -0.043 0.000 2.385 23 V HA 0.065 4.189 4.120 0.006 0.000 0.269 23 V C 1.053 177.139 176.094 -0.013 0.000 1.043 23 V CA -0.459 61.828 62.300 -0.022 0.000 0.906 23 V CB 0.613 32.435 31.823 -0.002 0.000 0.995 23 V HN 0.688 nan 8.190 nan 0.000 0.467 24 L N 4.449 125.659 121.223 -0.021 0.000 2.162 24 L HA 0.403 4.747 4.340 0.006 0.000 0.205 24 L C 1.027 177.882 176.870 -0.025 0.000 1.086 24 L CA 1.446 56.273 54.840 -0.022 0.000 0.778 24 L CB -0.200 41.841 42.059 -0.030 0.000 0.928 24 L HN 0.783 nan 8.230 nan 0.000 0.446 25 A N -1.142 121.655 122.820 -0.039 0.000 2.572 25 A HA 0.724 5.048 4.320 0.006 0.000 0.295 25 A C -1.194 176.338 177.584 -0.086 0.000 1.072 25 A CA -0.431 51.574 52.037 -0.053 0.000 0.691 25 A CB 1.193 20.154 19.000 -0.065 0.000 1.291 25 A HN -0.027 nan 8.150 nan 0.000 0.404 26 N N 0.319 118.949 118.700 -0.116 0.000 2.827 26 N HA 0.411 5.154 4.740 0.006 0.000 0.240 26 N C -1.370 173.869 175.510 -0.453 0.000 1.352 26 N CA 0.051 52.952 53.050 -0.248 0.000 0.760 26 N CB 1.460 39.888 38.487 -0.099 0.000 1.426 26 N HN 1.146 nan 8.380 nan 0.000 0.561 27 V N -0.092 119.494 119.914 -0.547 0.000 2.667 27 V HA 0.831 4.955 4.120 0.006 0.000 0.308 27 V C -0.593 175.106 176.094 -0.659 0.000 1.048 27 V CA -0.522 61.507 62.300 -0.452 0.000 0.928 27 V CB 1.162 32.888 31.823 -0.163 0.000 1.004 27 V HN 0.169 nan 8.190 nan 0.000 0.444 28 F N 1.202 121.170 119.950 0.029 0.000 2.611 28 F HA 0.829 5.360 4.527 0.006 0.000 0.324 28 F C -0.189 175.657 175.800 0.076 0.000 1.061 28 F CA -0.563 57.464 58.000 0.045 0.000 0.954 28 F CB 2.192 41.221 39.000 0.049 0.000 1.301 28 F HN 0.610 nan 8.300 nan 0.000 0.482 29 D N 0.626 121.224 120.400 0.330 0.000 2.419 29 D HA 0.171 4.815 4.640 0.006 0.000 0.219 29 D C -1.357 175.164 176.300 0.369 0.000 1.349 29 D CA -0.140 54.052 54.000 0.320 0.000 0.964 29 D CB 1.705 42.665 40.800 0.267 0.000 1.463 29 D HN 0.431 nan 8.370 nan 0.000 0.573 30 T N 2.495 117.227 114.554 0.297 0.000 2.882 30 T HA 0.360 4.713 4.350 0.006 0.000 0.287 30 T C 0.352 175.190 174.700 0.230 0.000 0.992 30 T CA -0.526 61.704 62.100 0.217 0.000 1.076 30 T CB 1.121 70.109 68.868 0.201 0.000 0.961 30 T HN 0.276 nan 8.240 nan 0.000 0.490 31 L N 3.968 125.197 121.223 0.010 0.000 2.418 31 L HA 0.262 4.606 4.340 0.006 0.000 0.274 31 L C 0.141 177.118 176.870 0.178 0.000 1.135 31 L CA 0.460 55.334 54.840 0.057 0.000 0.870 31 L CB 0.155 42.081 42.059 -0.222 0.000 1.154 31 L HN 0.658 nan 8.230 nan 0.000 0.462 32 T N 3.018 117.667 114.554 0.159 0.000 2.743 32 T HA 0.510 4.864 4.350 0.006 0.000 0.292 32 T C 0.036 174.760 174.700 0.040 0.000 0.972 32 T CA -0.559 61.615 62.100 0.123 0.000 0.967 32 T CB 0.535 69.471 68.868 0.113 0.000 0.926 32 T HN 0.734 nan 8.240 nan 0.000 0.459 33 T N 0.465 115.016 114.554 -0.004 0.000 2.918 33 T HA 0.453 4.807 4.350 0.006 0.000 0.286 33 T C 0.804 175.383 174.700 -0.203 0.000 1.026 33 T CA -1.044 60.990 62.100 -0.110 0.000 1.031 33 T CB 1.956 70.748 68.868 -0.126 0.000 1.046 33 T HN 0.316 nan 8.240 nan 0.000 0.479 34 E N 0.854 120.952 120.200 -0.169 0.000 2.112 34 E HA -0.000 4.354 4.350 0.006 0.000 0.190 34 E C 1.526 177.974 176.600 -0.252 0.000 0.979 34 E CA 0.738 57.038 56.400 -0.168 0.000 0.814 34 E CB -0.098 29.554 29.700 -0.080 0.000 0.762 34 E HN 0.556 nan 8.360 nan 0.000 0.460 35 K N 0.303 120.581 120.400 -0.204 0.000 2.361 35 K HA 0.107 4.431 4.320 0.006 0.000 0.196 35 K C 0.606 177.072 176.600 -0.223 0.000 1.039 35 K CA 0.738 56.938 56.287 -0.146 0.000 1.001 35 K CB 0.222 32.705 32.500 -0.029 0.000 0.795 35 K HN 0.219 nan 8.250 nan 0.000 0.495 36 G N -1.004 107.554 108.800 -0.403 0.000 2.681 36 G HA2 0.169 4.133 3.960 0.006 0.000 0.220 36 G HA3 0.169 4.133 3.960 0.006 0.000 0.220 36 G C 0.336 175.230 174.900 -0.011 0.000 1.353 36 G CA -0.463 44.401 45.100 -0.393 0.000 0.872 36 G HN 0.919 nan 8.290 nan 0.000 0.557 37 G N -1.878 106.924 108.800 0.004 0.000 2.782 37 G HA2 0.218 4.182 3.960 0.006 0.000 0.228 37 G HA3 0.218 4.182 3.960 0.006 0.000 0.228 37 G C -0.138 174.591 174.900 -0.285 0.000 1.372 37 G CA -0.049 44.980 45.100 -0.118 0.000 0.862 37 G HN 1.689 nan 8.290 nan 0.000 0.547 38 I N 2.005 122.396 120.570 -0.299 0.000 2.325 38 I HA 0.350 4.524 4.170 0.006 0.000 0.291 38 I C 0.003 175.886 176.117 -0.390 0.000 1.019 38 I CA -0.193 61.009 61.300 -0.163 0.000 1.302 38 I CB 0.754 38.734 38.000 -0.033 0.000 1.401 38 I HN 0.531 nan 8.210 nan 0.000 0.485 39 H N 6.565 125.694 119.070 0.099 0.000 2.541 39 H HA 0.311 4.871 4.556 0.007 0.000 0.246 39 H C -2.090 173.195 175.328 -0.072 0.000 1.341 39 H CA -1.673 54.368 56.048 -0.012 0.000 1.469 39 H CB 0.581 30.316 29.762 -0.046 0.000 1.472 39 H HN 0.304 nan 8.280 nan 0.000 0.503 40 P HA -0.181 nan 4.420 nan 0.000 0.216 40 P C 1.419 178.699 177.300 -0.033 0.000 1.150 40 P CA 1.044 64.140 63.100 -0.007 0.000 0.837 40 P CB 0.490 32.197 31.700 0.011 0.000 0.786 41 K N -0.161 120.234 120.400 -0.008 0.000 2.155 41 K HA -0.058 4.266 4.320 0.006 0.000 0.203 41 K C 1.938 178.513 176.600 -0.041 0.000 1.052 41 K CA 1.144 57.420 56.287 -0.019 0.000 0.948 41 K CB -0.389 32.110 32.500 -0.002 0.000 0.728 41 K HN 0.298 nan 8.250 nan 0.000 0.448 42 E N 0.659 120.830 120.200 -0.048 0.000 2.072 42 E HA -0.056 4.298 4.350 0.006 0.000 0.190 42 E C 2.002 178.533 176.600 -0.114 0.000 0.982 42 E CA 0.979 57.334 56.400 -0.075 0.000 0.803 42 E CB -0.095 29.543 29.700 -0.104 0.000 0.755 42 E HN 0.247 nan 8.360 nan 0.000 0.453 43 A N 1.457 124.144 122.820 -0.221 0.000 1.940 43 A HA -0.173 4.151 4.320 0.006 0.000 0.219 43 A C 2.385 179.675 177.584 -0.489 0.000 1.176 43 A CA 1.763 53.539 52.037 -0.435 0.000 0.631 43 A CB -0.799 17.875 19.000 -0.544 0.000 0.814 43 A HN 0.298 nan 8.150 nan 0.000 0.446 44 A N -0.131 122.527 122.820 -0.270 0.000 1.883 44 A HA -0.225 4.099 4.320 0.006 0.000 0.217 44 A C 1.916 179.477 177.584 -0.039 0.000 1.186 44 A CA 1.873 53.827 52.037 -0.138 0.000 0.624 44 A CB -0.607 18.357 19.000 -0.059 0.000 0.822 44 A HN 0.647 nan 8.150 nan 0.000 0.444 45 E N -1.428 118.757 120.200 -0.025 0.000 2.031 45 E HA -0.234 4.120 4.350 0.006 0.000 0.193 45 E C 2.109 178.747 176.600 0.063 0.000 0.994 45 E CA 1.097 57.506 56.400 0.014 0.000 0.800 45 E CB -0.398 29.302 29.700 -0.000 0.000 0.752 45 E HN 0.768 nan 8.360 nan 0.000 0.447 46 H N 0.869 119.914 119.070 -0.041 0.000 2.292 46 H HA -0.206 4.354 4.556 0.007 0.000 0.292 46 H C 1.932 177.360 175.328 0.167 0.000 1.100 46 H CA 2.166 58.235 56.048 0.035 0.000 1.238 46 H CB -0.129 29.636 29.762 0.004 0.000 1.355 46 H HN 0.277 nan 8.280 nan 0.000 0.484 47 H N -0.151 119.094 119.070 0.292 0.000 2.457 47 H HA 0.064 4.624 4.556 0.006 0.000 0.294 47 H C 2.339 177.720 175.328 0.087 0.000 1.064 47 H CA 1.121 57.293 56.048 0.206 0.000 1.330 47 H CB -0.584 29.260 29.762 0.137 0.000 1.395 47 H HN 0.515 nan 8.280 nan 0.000 0.541 48 A N 0.530 123.454 122.820 0.174 0.000 1.930 48 A HA -0.080 4.244 4.320 0.006 0.000 0.215 48 A C 2.442 180.052 177.584 0.044 0.000 1.176 48 A CA 1.009 53.096 52.037 0.085 0.000 0.632 48 A CB -0.228 18.805 19.000 0.054 0.000 0.819 48 A HN 0.263 nan 8.150 nan 0.000 0.445 49 R N -0.725 119.791 120.500 0.026 0.000 2.073 49 R HA -0.005 4.339 4.340 0.006 0.000 0.229 49 R C 1.278 177.562 176.300 -0.027 0.000 1.120 49 R CA 1.023 57.113 56.100 -0.016 0.000 0.967 49 R CB -0.156 30.114 30.300 -0.051 0.000 0.862 49 R HN 0.377 nan 8.270 nan 0.000 0.436 50 L N 0.569 121.773 121.223 -0.032 0.000 2.492 50 L HA -0.013 4.331 4.340 0.006 0.000 0.223 50 L C 2.066 178.935 176.870 -0.001 0.000 1.132 50 L CA 0.738 55.558 54.840 -0.033 0.000 0.850 50 L CB -0.864 41.161 42.059 -0.057 0.000 0.966 50 L HN 0.232 nan 8.230 nan 0.000 0.454 51 M N 0.263 119.873 119.600 0.017 0.000 2.082 51 M HA -0.247 4.237 4.480 0.006 0.000 0.258 51 M C 2.237 178.535 176.300 -0.004 0.000 1.071 51 M CA 1.928 57.234 55.300 0.009 0.000 1.103 51 M CB -0.343 32.269 32.600 0.020 0.000 1.307 51 M HN 0.031 nan 8.290 nan 0.000 0.409 52 K N -0.806 119.592 120.400 -0.003 0.000 2.002 52 K HA -0.119 4.205 4.320 0.006 0.000 0.209 52 K C -0.434 176.160 176.600 -0.010 0.000 1.048 52 K CA 1.867 58.151 56.287 -0.005 0.000 0.930 52 K CB -1.598 30.901 32.500 -0.002 0.000 0.714 52 K HN 0.305 nan 8.250 nan 0.000 0.438 53 P HA -0.163 nan 4.420 nan 0.000 0.212 53 P C 1.533 178.823 177.300 -0.016 0.000 1.178 53 P CA 1.290 64.382 63.100 -0.013 0.000 0.915 53 P CB -0.082 31.610 31.700 -0.013 0.000 0.788 54 L N -1.710 119.502 121.223 -0.019 0.000 2.042 54 L HA -0.196 4.148 4.340 0.006 0.000 0.210 54 L C 2.501 179.344 176.870 -0.044 0.000 1.076 54 L CA 1.133 55.955 54.840 -0.031 0.000 0.749 54 L CB -1.173 40.865 42.059 -0.036 0.000 0.893 54 L HN 0.000 nan 8.230 nan 0.000 0.432 55 L N -0.007 121.193 121.223 -0.039 0.000 2.012 55 L HA -0.214 4.129 4.340 0.006 0.000 0.210 55 L C 2.771 179.616 176.870 -0.042 0.000 1.073 55 L CA 1.730 56.544 54.840 -0.044 0.000 0.748 55 L CB -0.635 41.404 42.059 -0.033 0.000 0.891 55 L HN 0.117 nan 8.230 nan 0.000 0.431 56 R N -0.413 120.070 120.500 -0.029 0.000 2.092 56 R HA -0.190 4.153 4.340 0.006 0.000 0.231 56 R C 2.396 178.680 176.300 -0.027 0.000 1.119 56 R CA 1.658 57.743 56.100 -0.024 0.000 0.970 56 R CB -0.139 30.152 30.300 -0.014 0.000 0.864 56 R HN 0.422 nan 8.270 nan 0.000 0.440 57 K N -0.292 120.092 120.400 -0.027 0.000 2.103 57 K HA -0.040 4.284 4.320 0.006 0.000 0.204 57 K C 1.894 178.473 176.600 -0.035 0.000 1.052 57 K CA 1.106 57.378 56.287 -0.024 0.000 0.945 57 K CB -0.036 32.453 32.500 -0.018 0.000 0.722 57 K HN 0.149 nan 8.250 nan 0.000 0.443 58 A N 1.450 124.239 122.820 -0.052 0.000 1.873 58 A HA -0.106 4.218 4.320 0.006 0.000 0.215 58 A C 2.094 179.643 177.584 -0.058 0.000 1.186 58 A CA 1.165 53.163 52.037 -0.066 0.000 0.616 58 A CB -0.654 18.293 19.000 -0.088 0.000 0.823 58 A HN 0.301 nan 8.150 nan 0.000 0.442 59 L N -0.614 120.574 121.223 -0.059 0.000 2.079 59 L HA -0.186 4.158 4.340 0.006 0.000 0.210 59 L C 2.909 179.752 176.870 -0.044 0.000 1.081 59 L CA 1.506 56.311 54.840 -0.059 0.000 0.752 59 L CB -0.390 41.630 42.059 -0.064 0.000 0.896 59 L HN 0.495 nan 8.230 nan 0.000 0.433 60 S N -0.410 115.270 115.700 -0.035 0.000 2.345 60 S HA -0.233 4.240 4.470 0.006 0.000 0.220 60 S C 1.972 176.559 174.600 -0.021 0.000 1.031 60 S CA 1.393 59.578 58.200 -0.024 0.000 0.996 60 S CB -0.133 63.056 63.200 -0.017 0.000 0.882 60 S HN 0.437 nan 8.310 nan 0.000 0.445 61 E N 0.031 120.218 120.200 -0.022 0.000 2.209 61 E HA -0.115 4.239 4.350 0.006 0.000 0.196 61 E C 1.640 178.228 176.600 -0.019 0.000 0.993 61 E CA 0.992 57.383 56.400 -0.016 0.000 0.819 61 E CB -0.194 29.496 29.700 -0.016 0.000 0.745 61 E HN 0.588 nan 8.360 nan 0.000 0.477 62 A N -0.102 122.701 122.820 -0.029 0.000 2.195 62 A HA 0.267 4.591 4.320 0.006 0.000 0.210 62 A C 1.491 179.058 177.584 -0.027 0.000 1.165 62 A CA 0.754 52.773 52.037 -0.030 0.000 0.806 62 A CB -0.031 18.944 19.000 -0.041 0.000 0.847 62 A HN 0.340 nan 8.150 nan 0.000 0.482 63 G N -0.355 108.430 108.800 -0.026 0.000 2.314 63 G HA2 0.010 3.974 3.960 0.006 0.000 0.292 63 G HA3 0.010 3.974 3.960 0.006 0.000 0.292 63 G C 0.093 174.974 174.900 -0.030 0.000 1.059 63 G CA 0.768 45.853 45.100 -0.024 0.000 0.982 63 G HN 1.831 nan 8.290 nan 0.000 0.505 64 V N -3.435 116.455 119.914 -0.040 0.000 3.188 64 V HA 0.989 5.113 4.120 0.006 0.000 0.305 64 V C 0.083 176.138 176.094 -0.065 0.000 1.232 64 V CA -0.140 62.130 62.300 -0.051 0.000 1.043 64 V CB 1.787 33.576 31.823 -0.057 0.000 1.068 64 V HN 1.652 nan 8.190 nan 0.000 0.439 65 S N 0.766 116.419 115.700 -0.077 0.000 2.648 65 S HA 0.651 5.125 4.470 0.006 0.000 0.305 65 S C 0.664 175.160 174.600 -0.173 0.000 1.094 65 S CA -0.678 57.459 58.200 -0.105 0.000 0.983 65 S CB 1.574 64.730 63.200 -0.073 0.000 1.101 65 S HN 0.885 nan 8.310 nan 0.000 0.514 66 L N 0.728 121.781 121.223 -0.284 0.000 2.189 66 L HA -0.115 4.229 4.340 0.006 0.000 0.214 66 L C 1.794 178.408 176.870 -0.428 0.000 1.097 66 L CA 1.369 55.908 54.840 -0.501 0.000 0.764 66 L CB -0.558 40.877 42.059 -1.039 0.000 0.900 66 L HN 0.706 nan 8.230 nan 0.000 0.436 67 D N -0.264 119.987 120.400 -0.249 0.000 2.312 67 D HA -0.123 4.521 4.640 0.006 0.000 0.211 67 D C 1.339 177.589 176.300 -0.082 0.000 0.964 67 D CA 0.910 54.849 54.000 -0.103 0.000 0.877 67 D CB 0.015 40.810 40.800 -0.008 0.000 0.924 67 D HN 0.459 nan 8.370 nan 0.000 0.515 68 D N 0.512 120.853 120.400 -0.098 0.000 2.249 68 D HA -0.026 4.618 4.640 0.006 0.000 0.205 68 D C 1.114 177.361 176.300 -0.089 0.000 0.962 68 D CA 0.055 54.010 54.000 -0.075 0.000 0.860 68 D CB 0.562 41.323 40.800 -0.066 0.000 0.955 68 D HN 0.157 nan 8.370 nan 0.000 0.505 69 I N 2.598 123.092 120.570 -0.128 0.000 2.668 69 I HA -0.082 4.092 4.170 0.006 0.000 0.285 69 I C 1.284 177.320 176.117 -0.135 0.000 1.168 69 I CA 0.391 61.607 61.300 -0.139 0.000 1.424 69 I CB 0.448 38.341 38.000 -0.178 0.000 1.377 69 I HN -0.089 nan 8.210 nan 0.000 0.560 70 D N 4.465 124.781 120.400 -0.139 0.000 2.240 70 D HA 0.032 4.675 4.640 0.006 0.000 0.206 70 D C 0.451 176.553 176.300 -0.330 0.000 0.963 70 D CA 1.081 54.978 54.000 -0.171 0.000 0.863 70 D CB 1.121 41.856 40.800 -0.108 0.000 0.973 70 D HN 0.308 nan 8.370 nan 0.000 0.501 71 V N 0.914 120.628 119.914 -0.334 0.000 2.932 71 V HA 0.366 4.490 4.120 0.006 0.000 0.307 71 V C -1.653 174.300 176.094 -0.236 0.000 1.147 71 V CA -0.743 61.312 62.300 -0.410 0.000 0.951 71 V CB 2.453 33.881 31.823 -0.658 0.000 1.031 71 V HN -0.157 nan 8.190 nan 0.000 0.426 72 I N 5.694 126.156 120.570 -0.179 0.000 2.354 72 I HA 0.796 4.970 4.170 0.006 0.000 0.292 72 I C 0.301 176.381 176.117 -0.062 0.000 0.989 72 I CA -0.077 61.163 61.300 -0.100 0.000 1.188 72 I CB 1.708 39.673 38.000 -0.059 0.000 1.342 72 I HN 0.792 nan 8.210 nan 0.000 0.457 73 A N 6.967 129.760 122.820 -0.045 0.000 2.365 73 A HA 0.916 5.239 4.320 0.006 0.000 0.318 73 A C -0.989 176.639 177.584 0.073 0.000 1.091 73 A CA -0.445 51.565 52.037 -0.046 0.000 0.763 73 A CB 1.020 19.933 19.000 -0.144 0.000 1.248 73 A HN 0.650 nan 8.150 nan 0.000 0.442 74 F N 0.369 120.249 119.950 -0.118 0.000 2.599 74 F HA 0.680 5.209 4.527 0.004 0.000 0.311 74 F C 0.194 175.981 175.800 -0.021 0.000 1.076 74 F CA -0.690 57.273 58.000 -0.061 0.000 0.937 74 F CB 1.605 40.580 39.000 -0.042 0.000 1.282 74 F HN 0.484 nan 8.300 nan 0.000 0.460 75 S N 1.764 117.463 115.700 -0.001 0.000 2.437 75 S HA 0.074 4.548 4.470 0.006 0.000 0.304 75 S C 0.540 175.147 174.600 0.012 0.000 1.167 75 S CA -0.374 57.813 58.200 -0.022 0.000 1.106 75 S CB 1.068 64.338 63.200 0.116 0.000 1.099 75 S HN 0.943 nan 8.310 nan 0.000 0.524 76 Q N 2.829 122.519 119.800 -0.182 0.000 2.311 76 Q HA 0.264 4.608 4.340 0.006 0.000 0.203 76 Q C 0.852 177.007 176.000 0.260 0.000 0.954 76 Q CA 0.786 56.593 55.803 0.006 0.000 0.885 76 Q CB 0.036 28.712 28.738 -0.104 0.000 0.963 76 Q HN 1.040 nan 8.270 nan 0.000 0.471 77 G N -0.124 108.883 108.800 0.345 0.000 2.341 77 G HA2 0.102 4.066 3.960 0.006 0.000 0.293 77 G HA3 0.102 4.066 3.960 0.006 0.000 0.293 77 G C -3.194 171.911 174.900 0.341 0.000 1.298 77 G CA -0.949 44.365 45.100 0.357 0.000 0.868 77 G HN -0.090 nan 8.290 nan 0.000 0.540 78 P HA 0.637 nan 4.420 nan 0.000 0.277 78 P C 0.554 177.925 177.300 0.118 0.000 1.271 78 P CA 0.828 64.064 63.100 0.226 0.000 0.795 78 P CB 1.790 33.614 31.700 0.206 0.000 1.101 79 G N -0.945 107.915 108.800 0.099 0.000 2.351 79 G HA2 0.185 4.149 3.960 0.006 0.000 0.279 79 G HA3 0.185 4.149 3.960 0.006 0.000 0.279 79 G C -1.605 173.337 174.900 0.069 0.000 1.297 79 G CA -0.879 44.258 45.100 0.061 0.000 0.886 79 G HN 0.434 nan 8.290 nan 0.000 0.493 80 L N 2.015 123.277 121.223 0.065 0.000 2.315 80 L HA 0.439 4.783 4.340 0.006 0.000 0.283 80 L C 1.989 178.895 176.870 0.059 0.000 1.089 80 L CA 0.056 54.930 54.840 0.056 0.000 0.833 80 L CB 0.754 42.842 42.059 0.049 0.000 1.170 80 L HN 0.897 nan 8.230 nan 0.000 0.442 81 G N 4.214 113.046 108.800 0.053 0.000 2.491 81 G HA2 -0.180 3.784 3.960 0.006 0.000 0.218 81 G HA3 -0.180 3.784 3.960 0.006 0.000 0.218 81 G C -0.693 174.237 174.900 0.050 0.000 1.180 81 G CA 0.775 45.908 45.100 0.055 0.000 0.774 81 G HN 0.557 nan 8.290 nan 0.000 0.562 82 P HA -0.005 nan 4.420 nan 0.000 0.218 82 P C 2.057 179.372 177.300 0.025 0.000 1.148 82 P CA 1.856 64.968 63.100 0.020 0.000 0.822 82 P CB -0.085 31.616 31.700 0.001 0.000 0.784 83 A N -0.636 122.198 122.820 0.024 0.000 1.897 83 A HA -0.107 4.217 4.320 0.006 0.000 0.215 83 A C 2.169 179.849 177.584 0.159 0.000 1.181 83 A CA 1.123 53.198 52.037 0.064 0.000 0.620 83 A CB -1.587 17.423 19.000 0.017 0.000 0.821 83 A HN 0.084 nan 8.150 nan 0.000 0.443 84 L N -0.873 120.434 121.223 0.140 0.000 2.043 84 L HA -0.238 4.106 4.340 0.006 0.000 0.212 84 L C 2.852 179.806 176.870 0.140 0.000 1.075 84 L CA 1.634 56.574 54.840 0.167 0.000 0.752 84 L CB -0.461 41.694 42.059 0.159 0.000 0.891 84 L HN 0.358 nan 8.230 nan 0.000 0.432 85 R N -0.746 119.809 120.500 0.091 0.000 2.115 85 R HA -0.094 4.250 4.340 0.006 0.000 0.230 85 R C 2.239 178.557 176.300 0.030 0.000 1.111 85 R CA 0.987 57.117 56.100 0.050 0.000 0.976 85 R CB -0.252 30.070 30.300 0.036 0.000 0.870 85 R HN 0.202 nan 8.270 nan 0.000 0.445 86 V N 0.361 120.311 119.914 0.059 0.000 2.261 86 V HA -0.236 3.888 4.120 0.006 0.000 0.246 86 V C 2.361 178.484 176.094 0.049 0.000 1.047 86 V CA 1.670 64.008 62.300 0.062 0.000 1.015 86 V CB -0.412 31.479 31.823 0.112 0.000 0.642 86 V HN 0.102 nan 8.190 nan 0.000 0.446 87 V N 0.442 120.409 119.914 0.089 0.000 2.252 87 V HA -0.321 3.803 4.120 0.006 0.000 0.249 87 V C 2.744 178.794 176.094 -0.073 0.000 1.056 87 V CA 2.346 64.686 62.300 0.066 0.000 1.022 87 V CB -1.262 30.660 31.823 0.166 0.000 0.641 87 V HN 0.575 nan 8.190 nan 0.000 0.445 88 A N -0.359 122.372 122.820 -0.148 0.000 1.933 88 A HA -0.225 4.099 4.320 0.006 0.000 0.218 88 A C 2.378 179.749 177.584 -0.356 0.000 1.175 88 A CA 2.513 54.239 52.037 -0.519 0.000 0.628 88 A CB -0.950 17.839 19.000 -0.352 0.000 0.814 88 A HN 0.553 nan 8.150 nan 0.000 0.444 89 T N 0.385 114.839 114.554 -0.166 0.000 2.737 89 T HA -0.000 4.354 4.350 0.006 0.000 0.265 89 T C 2.249 176.885 174.700 -0.106 0.000 1.038 89 T CA 1.553 63.585 62.100 -0.113 0.000 1.144 89 T CB -0.518 68.317 68.868 -0.055 0.000 0.866 89 T HN 0.595 nan 8.240 nan 0.000 0.434 90 A N 1.554 124.323 122.820 -0.084 0.000 1.940 90 A HA 0.128 4.452 4.320 0.006 0.000 0.219 90 A C 2.643 180.180 177.584 -0.079 0.000 1.176 90 A CA 1.886 53.888 52.037 -0.057 0.000 0.631 90 A CB -1.114 17.869 19.000 -0.028 0.000 0.814 90 A HN 0.519 nan 8.150 nan 0.000 0.446 91 A N -0.335 122.394 122.820 -0.152 0.000 1.873 91 A HA -0.135 4.189 4.320 0.006 0.000 0.215 91 A C 2.252 179.746 177.584 -0.151 0.000 1.186 91 A CA 1.452 53.388 52.037 -0.169 0.000 0.616 91 A CB -0.463 18.347 19.000 -0.316 0.000 0.823 91 A HN 0.533 nan 8.150 nan 0.000 0.442 92 R N -0.516 119.863 120.500 -0.201 0.000 2.081 92 R HA -0.106 4.238 4.340 0.006 0.000 0.235 92 R C 2.516 178.780 176.300 -0.060 0.000 1.131 92 R CA 1.163 57.190 56.100 -0.122 0.000 0.960 92 R CB -0.545 29.678 30.300 -0.128 0.000 0.856 92 R HN 0.520 nan 8.270 nan 0.000 0.436 93 A N 1.426 124.213 122.820 -0.055 0.000 1.884 93 A HA -0.213 4.110 4.320 0.006 0.000 0.219 93 A C 2.190 179.777 177.584 0.005 0.000 1.197 93 A CA 1.576 53.597 52.037 -0.027 0.000 0.637 93 A CB -0.712 18.276 19.000 -0.021 0.000 0.827 93 A HN 0.207 nan 8.150 nan 0.000 0.450 94 L N -1.055 120.193 121.223 0.041 0.000 2.056 94 L HA -0.127 4.217 4.340 0.006 0.000 0.207 94 L C 3.081 180.047 176.870 0.159 0.000 1.078 94 L CA 0.998 55.931 54.840 0.155 0.000 0.749 94 L CB -0.550 41.578 42.059 0.115 0.000 0.901 94 L HN 0.423 nan 8.230 nan 0.000 0.433 95 A N -0.358 122.497 122.820 0.058 0.000 1.940 95 A HA -0.146 4.178 4.320 0.006 0.000 0.219 95 A C 2.332 179.936 177.584 0.034 0.000 1.176 95 A CA 1.847 53.911 52.037 0.044 0.000 0.631 95 A CB -0.764 18.245 19.000 0.015 0.000 0.814 95 A HN 0.211 nan 8.150 nan 0.000 0.446 96 V N -0.257 119.660 119.914 0.005 0.000 2.379 96 V HA -0.194 3.930 4.120 0.006 0.000 0.245 96 V C 2.481 178.534 176.094 -0.067 0.000 1.044 96 V CA 2.255 64.541 62.300 -0.023 0.000 1.036 96 V CB -0.544 31.261 31.823 -0.031 0.000 0.664 96 V HN 0.677 nan 8.190 nan 0.000 0.453 97 K N -0.478 119.854 120.400 -0.113 0.000 2.025 97 K HA -0.143 4.181 4.320 0.006 0.000 0.207 97 K C 1.786 178.117 176.600 -0.449 0.000 1.049 97 K CA 1.813 57.904 56.287 -0.327 0.000 0.933 97 K CB -0.149 32.065 32.500 -0.477 0.000 0.714 97 K HN 0.538 nan 8.250 nan 0.000 0.438 98 Y N -0.003 120.280 120.300 -0.028 0.000 2.458 98 Y HA 0.293 4.847 4.550 0.006 0.000 0.256 98 Y C -0.122 175.762 175.900 -0.027 0.000 1.159 98 Y CA -0.255 57.828 58.100 -0.028 0.000 1.261 98 Y CB 0.514 38.953 38.460 -0.036 0.000 1.119 98 Y HN -0.021 nan 8.280 nan 0.000 0.524 99 R N 0.055 120.600 120.500 0.074 0.000 3.627 99 R HA -0.176 4.168 4.340 0.006 0.000 0.281 99 R C -0.687 175.641 176.300 0.046 0.000 1.140 99 R CA 0.426 56.552 56.100 0.043 0.000 0.761 99 R CB -1.555 28.760 30.300 0.025 0.000 1.181 99 R HN 0.045 nan 8.270 nan 0.000 0.472 100 K N 1.167 121.596 120.400 0.048 0.000 2.118 100 K HA 0.328 4.652 4.320 0.006 0.000 0.264 100 K C -1.900 174.678 176.600 -0.037 0.000 1.000 100 K CA -2.123 54.157 56.287 -0.012 0.000 0.929 100 K CB 0.339 32.816 32.500 -0.038 0.000 1.021 100 K HN -0.113 nan 8.250 nan 0.000 0.463 101 P HA 0.133 nan 4.420 nan 0.000 0.268 101 P C -0.320 176.919 177.300 -0.102 0.000 1.208 101 P CA -0.036 63.013 63.100 -0.085 0.000 0.777 101 P CB 0.650 32.232 31.700 -0.197 0.000 0.875 102 I N 1.456 122.021 120.570 -0.008 0.000 2.534 102 I HA 0.359 4.532 4.170 0.006 0.000 0.288 102 I C -0.892 175.187 176.117 -0.062 0.000 1.077 102 I CA -1.143 60.151 61.300 -0.010 0.000 1.051 102 I CB 2.035 40.064 38.000 0.049 0.000 1.234 102 I HN 0.131 nan 8.210 nan 0.000 0.425 103 V N 3.668 123.439 119.914 -0.238 0.000 2.628 103 V HA 0.898 5.022 4.120 0.006 0.000 0.306 103 V C 0.163 175.696 176.094 -0.935 0.000 1.045 103 V CA -0.403 61.459 62.300 -0.730 0.000 0.905 103 V CB 1.374 32.931 31.823 -0.442 0.000 0.997 103 V HN 0.810 nan 8.190 nan 0.000 0.436 104 G N 2.493 110.199 108.800 -1.824 0.000 2.325 104 G HA2 0.575 4.539 3.960 0.006 0.000 0.298 104 G HA3 0.575 4.539 3.960 0.006 0.000 0.298 104 G C -0.781 173.782 174.900 -0.561 0.000 1.134 104 G CA -0.491 43.935 45.100 -1.123 0.000 0.876 104 G HN 0.970 nan 8.290 nan 0.000 0.452 105 V N 3.366 122.968 119.914 -0.519 0.000 2.459 105 V HA 0.281 4.405 4.120 0.006 0.000 0.295 105 V C 0.063 176.082 176.094 -0.125 0.000 1.029 105 V CA -1.389 60.759 62.300 -0.253 0.000 0.874 105 V CB 1.778 33.436 31.823 -0.274 0.000 0.985 105 V HN 0.769 nan 8.190 nan 0.000 0.438 106 N N 2.385 120.972 118.700 -0.188 0.000 2.399 106 N HA 0.010 4.754 4.740 0.006 0.000 0.259 106 N C 1.160 176.556 175.510 -0.189 0.000 1.160 106 N CA 0.232 53.053 53.050 -0.382 0.000 0.946 106 N CB 0.390 38.416 38.487 -0.769 0.000 1.156 106 N HN 0.856 nan 8.380 nan 0.000 0.489 107 H N 3.294 122.270 119.070 -0.156 0.000 2.368 107 H HA -0.218 4.343 4.556 0.007 0.000 0.292 107 H C 1.515 176.749 175.328 -0.157 0.000 1.117 107 H CA 2.771 58.750 56.048 -0.114 0.000 1.231 107 H CB 0.088 29.863 29.762 0.021 0.000 1.359 107 H HN 0.656 nan 8.280 nan 0.000 0.490 108 C N -0.435 118.803 119.300 -0.104 0.000 2.466 108 C HA 0.006 4.470 4.460 0.006 0.000 0.278 108 C C 2.913 177.706 174.990 -0.329 0.000 1.288 108 C CA 0.747 59.646 59.018 -0.198 0.000 1.722 108 C CB -0.890 26.857 27.740 0.012 0.000 2.017 108 C HN 0.592 nan 8.230 nan 0.000 0.488 109 I N 1.772 122.138 120.570 -0.339 0.000 2.226 109 I HA -0.201 3.973 4.170 0.006 0.000 0.245 109 I C 2.800 178.731 176.117 -0.311 0.000 1.100 109 I CA 1.590 62.617 61.300 -0.456 0.000 1.374 109 I CB -0.616 37.206 38.000 -0.296 0.000 1.057 109 I HN 0.261 nan 8.210 nan 0.000 0.413 110 A N 0.088 122.753 122.820 -0.259 0.000 1.948 110 A HA -0.274 4.049 4.320 0.006 0.000 0.220 110 A C 2.234 179.646 177.584 -0.285 0.000 1.177 110 A CA 1.705 53.603 52.037 -0.232 0.000 0.636 110 A CB -0.958 17.871 19.000 -0.284 0.000 0.815 110 A HN 0.436 nan 8.150 nan 0.000 0.449 111 H N -0.759 118.052 119.070 -0.432 0.000 2.387 111 H HA -0.080 4.479 4.556 0.006 0.000 0.299 111 H C 2.251 177.424 175.328 -0.259 0.000 1.090 111 H CA 1.958 57.734 56.048 -0.453 0.000 1.332 111 H CB -0.120 29.130 29.762 -0.854 0.000 1.386 111 H HN 0.333 nan 8.280 nan 0.000 0.516 112 V N 0.821 120.663 119.914 -0.120 0.000 2.379 112 V HA -0.113 4.011 4.120 0.006 0.000 0.243 112 V C 2.330 178.470 176.094 0.076 0.000 1.035 112 V CA 1.097 63.379 62.300 -0.029 0.000 1.035 112 V CB -0.177 31.599 31.823 -0.078 0.000 0.673 112 V HN 0.285 nan 8.190 nan 0.000 0.457 113 E N 0.040 120.287 120.200 0.078 0.000 2.171 113 E HA -0.247 4.107 4.350 0.006 0.000 0.197 113 E C 2.091 178.832 176.600 0.235 0.000 0.997 113 E CA 1.310 57.867 56.400 0.262 0.000 0.810 113 E CB -0.365 29.540 29.700 0.343 0.000 0.738 113 E HN 0.526 nan 8.360 nan 0.000 0.467 114 I N 1.590 122.217 120.570 0.096 0.000 2.423 114 I HA -0.240 3.934 4.170 0.006 0.000 0.254 114 I C 2.359 178.496 176.117 0.033 0.000 1.151 114 I CA 1.719 62.982 61.300 -0.062 0.000 1.421 114 I CB -0.465 37.514 38.000 -0.035 0.000 1.079 114 I HN 0.113 nan 8.210 nan 0.000 0.431 115 T N -2.481 112.187 114.554 0.190 0.000 2.881 115 T HA -0.201 4.153 4.350 0.006 0.000 0.270 115 T C 1.866 176.695 174.700 0.215 0.000 1.068 115 T CA 1.201 63.517 62.100 0.359 0.000 1.131 115 T CB -0.556 68.519 68.868 0.346 0.000 0.871 115 T HN 0.358 nan 8.240 nan 0.000 0.479 116 K N 0.384 120.862 120.400 0.130 0.000 2.515 116 K HA 0.214 4.538 4.320 0.006 0.000 0.196 116 K C 2.050 178.638 176.600 -0.021 0.000 1.038 116 K CA 0.556 56.911 56.287 0.113 0.000 0.967 116 K CB -0.238 32.418 32.500 0.260 0.000 0.780 116 K HN 0.407 nan 8.250 nan 0.000 0.483 117 M N 0.068 119.477 119.600 -0.318 0.000 2.562 117 M HA 0.008 4.492 4.480 0.006 0.000 0.257 117 M C -0.230 175.673 176.300 -0.660 0.000 1.099 117 M CA 1.197 56.140 55.300 -0.596 0.000 1.099 117 M CB 0.440 32.389 32.600 -1.085 0.000 1.427 117 M HN -0.028 nan 8.290 nan 0.000 0.489 118 F N -0.098 119.748 119.950 -0.173 0.000 2.908 118 F HA 0.415 4.946 4.527 0.006 0.000 0.328 118 F C 1.231 176.828 175.800 -0.339 0.000 1.211 118 F CA -0.077 57.775 58.000 -0.247 0.000 1.291 118 F CB 0.071 38.886 39.000 -0.308 0.000 0.962 118 F HN 0.255 nan 8.300 nan 0.000 0.505 119 G N 0.869 109.611 108.800 -0.097 0.000 2.249 119 G HA2 -0.251 3.713 3.960 0.006 0.000 0.273 119 G HA3 -0.251 3.713 3.960 0.006 0.000 0.273 119 G C -0.228 174.594 174.900 -0.130 0.000 1.036 119 G CA 0.151 45.192 45.100 -0.099 0.000 0.824 119 G HN 0.253 nan 8.290 nan 0.000 0.504 120 V N 0.022 119.869 119.914 -0.112 0.000 2.427 120 V HA 0.435 4.559 4.120 0.006 0.000 0.286 120 V C 1.344 177.459 176.094 0.035 0.000 1.034 120 V CA 0.083 62.350 62.300 -0.055 0.000 0.893 120 V CB 1.707 33.516 31.823 -0.025 0.000 0.982 120 V HN 0.353 nan 8.190 nan 0.000 0.452 121 K N 2.217 122.647 120.400 0.049 0.000 2.161 121 K HA 0.121 4.445 4.320 0.006 0.000 0.205 121 K C -0.007 176.680 176.600 0.145 0.000 1.035 121 K CA 0.708 57.047 56.287 0.087 0.000 0.970 121 K CB 0.376 32.910 32.500 0.057 0.000 0.866 121 K HN 0.719 nan 8.250 nan 0.000 0.461 122 D N 0.967 121.430 120.400 0.105 0.000 2.668 122 D HA 0.216 4.860 4.640 0.006 0.000 0.247 122 D C -2.813 173.513 176.300 0.044 0.000 1.268 122 D CA -1.672 52.374 54.000 0.076 0.000 0.842 122 D CB 1.311 42.161 40.800 0.085 0.000 1.399 122 D HN -0.033 nan 8.370 nan 0.000 0.530 123 P HA 0.324 nan 4.420 nan 0.000 0.285 123 P C -0.362 176.979 177.300 0.068 0.000 1.269 123 P CA -0.692 62.455 63.100 0.078 0.000 0.844 123 P CB 1.616 33.386 31.700 0.117 0.000 1.094 124 V N 1.417 121.357 119.914 0.044 0.000 2.488 124 V HA 0.463 4.586 4.120 0.006 0.000 0.277 124 V C 1.132 177.279 176.094 0.088 0.000 1.046 124 V CA 0.276 62.594 62.300 0.031 0.000 0.986 124 V CB 0.464 32.262 31.823 -0.041 0.000 0.989 124 V HN 0.799 nan 8.190 nan 0.000 0.475 125 G N 4.419 113.293 108.800 0.123 0.000 2.415 125 G HA2 0.584 4.548 3.960 0.006 0.000 0.327 125 G HA3 0.584 4.548 3.960 0.006 0.000 0.327 125 G C -1.259 173.714 174.900 0.122 0.000 1.182 125 G CA -0.536 44.639 45.100 0.126 0.000 0.924 125 G HN 0.583 nan 8.290 nan 0.000 0.470 126 L N 3.236 124.524 121.223 0.108 0.000 2.277 126 L HA 0.511 4.855 4.340 0.006 0.000 0.284 126 L C -1.349 175.594 176.870 0.122 0.000 1.028 126 L CA -1.439 53.462 54.840 0.102 0.000 0.835 126 L CB 0.768 42.872 42.059 0.076 0.000 1.215 126 L HN 0.489 nan 8.230 nan 0.000 0.425 127 Y N 6.299 126.579 120.300 -0.032 0.000 2.404 127 Y HA 0.596 5.149 4.550 0.005 0.000 0.344 127 Y C -0.868 174.985 175.900 -0.077 0.000 0.970 127 Y CA -1.468 56.570 58.100 -0.102 0.000 1.180 127 Y CB 1.030 39.418 38.460 -0.119 0.000 1.138 127 Y HN 0.386 nan 8.280 nan 0.000 0.510 128 V N 4.339 124.132 119.914 -0.203 0.000 2.409 128 V HA 0.814 4.938 4.120 0.006 0.000 0.290 128 V C -0.285 175.633 176.094 -0.293 0.000 1.017 128 V CA -0.150 61.982 62.300 -0.281 0.000 0.841 128 V CB 0.375 32.124 31.823 -0.123 0.000 1.003 128 V HN 0.811 nan 8.190 nan 0.000 0.426 129 S N 3.499 118.961 115.700 -0.397 0.000 2.921 129 S HA 0.832 5.306 4.470 0.006 0.000 0.315 129 S C 1.211 175.737 174.600 -0.125 0.000 1.087 129 S CA -0.005 58.075 58.200 -0.200 0.000 0.877 129 S CB 1.098 64.201 63.200 -0.160 0.000 1.340 129 S HN 1.203 nan 8.310 nan 0.000 0.622 130 G N 0.424 109.187 108.800 -0.062 0.000 2.511 130 G HA2 0.146 4.110 3.960 0.006 0.000 0.216 130 G HA3 0.146 4.110 3.960 0.006 0.000 0.216 130 G C 1.188 176.058 174.900 -0.050 0.000 1.218 130 G CA 0.819 45.889 45.100 -0.050 0.000 0.788 130 G HN 1.169 nan 8.290 nan 0.000 0.560 131 G N -0.485 108.288 108.800 -0.045 0.000 2.921 131 G HA2 0.197 4.161 3.960 0.006 0.000 0.213 131 G HA3 0.197 4.161 3.960 0.006 0.000 0.213 131 G C 0.413 175.286 174.900 -0.045 0.000 1.143 131 G CA -0.331 44.754 45.100 -0.025 0.000 0.764 131 G HN 0.442 nan 8.290 nan 0.000 0.542 132 N N 0.026 118.643 118.700 -0.138 0.000 2.443 132 N HA 0.605 5.349 4.740 0.006 0.000 0.295 132 N C -1.207 174.119 175.510 -0.307 0.000 1.076 132 N CA -0.010 52.898 53.050 -0.235 0.000 0.919 132 N CB 1.820 40.055 38.487 -0.419 0.000 1.176 132 N HN -0.143 nan 8.380 nan 0.000 0.487 133 T N 1.804 116.255 114.554 -0.172 0.000 3.335 133 T HA 0.312 4.665 4.350 0.006 0.000 0.321 133 T C -1.413 173.267 174.700 -0.032 0.000 0.960 133 T CA -0.531 61.508 62.100 -0.101 0.000 1.034 133 T CB 0.741 69.658 68.868 0.081 0.000 1.040 133 T HN 0.375 nan 8.240 nan 0.000 0.454 134 Q N 1.957 121.752 119.800 -0.009 0.000 2.295 134 Q HA 0.488 4.832 4.340 0.006 0.000 0.268 134 Q C -1.349 174.720 176.000 0.114 0.000 1.010 134 Q CA -0.797 55.049 55.803 0.071 0.000 0.856 134 Q CB 3.055 31.869 28.738 0.127 0.000 1.349 134 Q HN 0.431 nan 8.270 nan 0.000 0.412 135 V N 4.603 124.592 119.914 0.125 0.000 2.370 135 V HA 0.530 4.654 4.120 0.006 0.000 0.279 135 V C -0.226 176.015 176.094 0.244 0.000 1.029 135 V CA -0.469 61.926 62.300 0.157 0.000 0.870 135 V CB 0.696 32.599 31.823 0.134 0.000 0.984 135 V HN 0.556 nan 8.190 nan 0.000 0.451 136 L N 3.057 124.431 121.223 0.252 0.000 2.393 136 L HA 1.138 5.482 4.340 0.006 0.000 0.260 136 L C -0.533 176.561 176.870 0.373 0.000 1.002 136 L CA -0.821 54.229 54.840 0.350 0.000 0.818 136 L CB 2.299 44.520 42.059 0.270 0.000 1.369 136 L HN 0.605 nan 8.230 nan 0.000 0.412 137 A N 2.075 125.169 122.820 0.457 0.000 2.594 137 A HA 0.620 4.944 4.320 0.006 0.000 0.295 137 A C -1.372 176.261 177.584 0.082 0.000 1.071 137 A CA -0.579 51.612 52.037 0.257 0.000 0.685 137 A CB 1.800 20.844 19.000 0.074 0.000 1.285 137 A HN 0.840 nan 8.150 nan 0.000 0.405 138 L N 1.442 122.491 121.223 -0.291 0.000 2.418 138 L HA 0.428 4.772 4.340 0.006 0.000 0.274 138 L C 0.055 176.806 176.870 -0.198 0.000 1.135 138 L CA 0.467 55.008 54.840 -0.498 0.000 0.870 138 L CB 0.300 41.884 42.059 -0.791 0.000 1.154 138 L HN 0.812 nan 8.230 nan 0.000 0.462 139 E N 3.025 123.155 120.200 -0.116 0.000 2.321 139 E HA 0.277 4.631 4.350 0.006 0.000 0.281 139 E C -0.079 176.496 176.600 -0.041 0.000 0.910 139 E CA -0.111 56.282 56.400 -0.011 0.000 0.770 139 E CB 1.757 31.550 29.700 0.155 0.000 1.225 139 E HN 0.750 nan 8.360 nan 0.000 0.417 140 G N 2.494 111.272 108.800 -0.037 0.000 2.371 140 G HA2 -0.229 3.735 3.960 0.006 0.000 0.299 140 G HA3 -0.229 3.735 3.960 0.006 0.000 0.299 140 G C 0.894 175.757 174.900 -0.062 0.000 1.014 140 G CA 0.939 46.017 45.100 -0.036 0.000 1.097 140 G HN 1.313 nan 8.290 nan 0.000 0.512 141 G N -1.445 107.295 108.800 -0.099 0.000 2.212 141 G HA2 -0.283 3.681 3.960 0.006 0.000 0.266 141 G HA3 -0.283 3.681 3.960 0.006 0.000 0.266 141 G C 0.500 175.305 174.900 -0.158 0.000 0.978 141 G CA 1.235 46.261 45.100 -0.122 0.000 0.632 141 G HN 1.228 nan 8.290 nan 0.000 0.537 142 R N -1.284 119.130 120.500 -0.145 0.000 2.808 142 R HA 0.475 4.819 4.340 0.006 0.000 0.272 142 R C -1.099 175.119 176.300 -0.137 0.000 0.995 142 R CA -1.026 55.004 56.100 -0.117 0.000 0.917 142 R CB 0.977 31.259 30.300 -0.028 0.000 1.217 142 R HN 0.071 nan 8.270 nan 0.000 0.471 143 Y N 2.071 122.329 120.300 -0.069 0.000 2.637 143 Y HA 0.089 4.643 4.550 0.006 0.000 0.350 143 Y C 0.603 176.500 175.900 -0.006 0.000 1.069 143 Y CA 0.391 58.478 58.100 -0.022 0.000 1.397 143 Y CB 0.308 38.757 38.460 -0.019 0.000 1.163 143 Y HN 0.025 nan 8.280 nan 0.000 0.527 144 R N 2.245 122.825 120.500 0.135 0.000 2.486 144 R HA 0.485 4.828 4.340 0.006 0.000 0.286 144 R C -0.953 175.346 176.300 -0.001 0.000 0.999 144 R CA -1.068 55.022 56.100 -0.017 0.000 0.993 144 R CB 1.399 31.581 30.300 -0.196 0.000 1.084 144 R HN 0.315 nan 8.270 nan 0.000 0.487 145 V N 3.741 123.591 119.914 -0.107 0.000 2.432 145 V HA 0.187 4.311 4.120 0.006 0.000 0.275 145 V C 0.597 176.556 176.094 -0.225 0.000 1.043 145 V CA 0.030 62.306 62.300 -0.039 0.000 0.925 145 V CB 0.640 32.455 31.823 -0.014 0.000 0.985 145 V HN 0.639 nan 8.190 nan 0.000 0.466 146 F N 2.343 122.300 119.950 0.012 0.000 2.695 146 F HA 0.557 5.089 4.527 0.009 0.000 0.303 146 F C 1.241 177.024 175.800 -0.028 0.000 1.091 146 F CA 0.443 58.432 58.000 -0.018 0.000 1.300 146 F CB 0.841 39.836 39.000 -0.009 0.000 1.071 146 F HN 0.668 nan 8.300 nan 0.000 0.578 147 G N 0.783 109.648 108.800 0.107 0.000 2.318 147 G HA2 0.448 4.412 3.960 0.006 0.000 0.306 147 G HA3 0.448 4.412 3.960 0.006 0.000 0.306 147 G C -1.740 173.170 174.900 0.018 0.000 1.696 147 G CA -0.937 44.185 45.100 0.036 0.000 0.905 147 G HN 0.093 nan 8.290 nan 0.000 0.700 148 E N -0.148 120.034 120.200 -0.029 0.000 2.392 148 E HA 0.635 4.989 4.350 0.006 0.000 0.279 148 E C -0.495 176.050 176.600 -0.092 0.000 0.964 148 E CA -1.012 55.367 56.400 -0.034 0.000 0.777 148 E CB 1.790 31.485 29.700 -0.007 0.000 1.249 148 E HN 0.508 nan 8.360 nan 0.000 0.449 149 T N 1.213 115.711 114.554 -0.093 0.000 2.934 149 T HA 0.061 4.415 4.350 0.006 0.000 0.306 149 T C 0.730 175.366 174.700 -0.107 0.000 1.042 149 T CA 0.117 62.127 62.100 -0.150 0.000 1.145 149 T CB 0.071 68.916 68.868 -0.040 0.000 0.982 149 T HN 0.507 nan 8.240 nan 0.000 0.544 150 L N 3.324 124.464 121.223 -0.138 0.000 2.607 150 L HA 0.254 4.598 4.340 0.006 0.000 0.228 150 L C 0.968 177.807 176.870 -0.052 0.000 1.123 150 L CA 0.174 54.963 54.840 -0.085 0.000 0.890 150 L CB -0.075 41.925 42.059 -0.097 0.000 1.103 150 L HN 0.765 nan 8.230 nan 0.000 0.468 151 D N -0.125 120.248 120.400 -0.045 0.000 2.756 151 D HA 0.196 4.840 4.640 0.006 0.000 0.148 151 D C 0.335 176.655 176.300 0.032 0.000 1.444 151 D CA -0.316 53.682 54.000 -0.002 0.000 1.556 151 D CB 0.204 41.006 40.800 0.004 0.000 1.646 151 D HN 0.025 nan 8.370 nan 0.000 0.205 152 I N -0.740 119.879 120.570 0.081 0.000 2.648 152 I HA 0.792 4.965 4.170 0.006 0.000 0.304 152 I C 0.486 176.709 176.117 0.178 0.000 1.009 152 I CA -1.446 59.919 61.300 0.109 0.000 1.114 152 I CB 1.974 40.042 38.000 0.113 0.000 1.293 152 I HN 0.154 nan 8.210 nan 0.000 0.449 153 G N 2.431 111.291 108.800 0.100 0.000 2.527 153 G HA2 0.226 4.190 3.960 0.006 0.000 0.248 153 G HA3 0.226 4.190 3.960 0.006 0.000 0.248 153 G C 0.440 175.363 174.900 0.037 0.000 1.231 153 G CA -0.427 44.718 45.100 0.074 0.000 0.838 153 G HN 0.780 nan 8.290 nan 0.000 0.570 154 I N 2.118 122.657 120.570 -0.050 0.000 2.264 154 I HA -0.072 4.102 4.170 0.006 0.000 0.248 154 I C 2.556 178.552 176.117 -0.201 0.000 1.111 154 I CA 2.180 63.264 61.300 -0.361 0.000 1.382 154 I CB -0.636 37.148 38.000 -0.359 0.000 1.060 154 I HN 0.518 nan 8.210 nan 0.000 0.418 155 G N 0.253 108.991 108.800 -0.105 0.000 2.459 155 G HA2 -0.304 3.660 3.960 0.006 0.000 0.217 155 G HA3 -0.304 3.660 3.960 0.006 0.000 0.217 155 G C 1.529 176.404 174.900 -0.042 0.000 1.183 155 G CA 0.930 45.991 45.100 -0.065 0.000 0.776 155 G HN 0.417 nan 8.290 nan 0.000 0.552 156 N N 1.295 119.981 118.700 -0.023 0.000 2.166 156 N HA -0.055 4.688 4.740 0.006 0.000 0.186 156 N C 2.411 177.942 175.510 0.035 0.000 1.019 156 N CA 1.229 54.287 53.050 0.013 0.000 0.856 156 N CB -0.527 37.971 38.487 0.018 0.000 0.993 156 N HN 0.331 nan 8.380 nan 0.000 0.426 157 A N 1.092 123.924 122.820 0.020 0.000 1.902 157 A HA -0.051 4.273 4.320 0.006 0.000 0.217 157 A C 2.246 179.922 177.584 0.154 0.000 1.181 157 A CA 0.915 52.997 52.037 0.075 0.000 0.623 157 A CB -0.656 18.332 19.000 -0.021 0.000 0.818 157 A HN 0.235 nan 8.150 nan 0.000 0.443 158 I N -0.140 120.486 120.570 0.093 0.000 2.614 158 I HA -0.197 3.977 4.170 0.006 0.000 0.258 158 I C 1.569 177.739 176.117 0.090 0.000 1.189 158 I CA 1.044 62.439 61.300 0.158 0.000 1.462 158 I CB -0.347 37.685 38.000 0.053 0.000 1.092 158 I HN 0.245 nan 8.210 nan 0.000 0.442 159 D N 0.500 120.921 120.400 0.034 0.000 2.091 159 D HA -0.103 4.540 4.640 0.006 0.000 0.199 159 D C 2.420 178.752 176.300 0.053 0.000 0.980 159 D CA 1.095 55.101 54.000 0.010 0.000 0.831 159 D CB -0.365 40.466 40.800 0.051 0.000 0.987 159 D HN 0.081 nan 8.370 nan 0.000 0.460 160 V N 1.098 121.054 119.914 0.069 0.000 2.287 160 V HA -0.257 3.867 4.120 0.006 0.000 0.248 160 V C 2.236 178.321 176.094 -0.015 0.000 1.053 160 V CA 1.458 63.785 62.300 0.045 0.000 1.027 160 V CB -0.667 31.190 31.823 0.057 0.000 0.646 160 V HN 0.118 nan 8.190 nan 0.000 0.447 161 F N 1.069 120.894 119.950 -0.209 0.000 2.126 161 F HA -0.208 4.323 4.527 0.006 0.000 0.299 161 F C 2.281 177.887 175.800 -0.324 0.000 1.096 161 F CA 1.588 59.352 58.000 -0.393 0.000 1.255 161 F CB -0.282 38.278 39.000 -0.733 0.000 0.997 161 F HN 0.091 nan 8.300 nan 0.000 0.479 162 A N 0.286 122.995 122.820 -0.184 0.000 1.873 162 A HA -0.196 4.128 4.320 0.006 0.000 0.215 162 A C 2.246 179.700 177.584 -0.218 0.000 1.186 162 A CA 1.643 53.546 52.037 -0.223 0.000 0.616 162 A CB -0.812 18.124 19.000 -0.107 0.000 0.823 162 A HN 0.443 nan 8.150 nan 0.000 0.442 163 R N -0.471 119.964 120.500 -0.109 0.000 2.115 163 R HA -0.161 4.182 4.340 0.006 0.000 0.230 163 R C 2.032 178.253 176.300 -0.132 0.000 1.111 163 R CA 1.627 57.693 56.100 -0.057 0.000 0.976 163 R CB -0.160 30.161 30.300 0.034 0.000 0.870 163 R HN 0.548 nan 8.270 nan 0.000 0.445 164 E N 0.229 120.289 120.200 -0.233 0.000 2.110 164 E HA -0.149 4.205 4.350 0.006 0.000 0.193 164 E C 1.240 177.588 176.600 -0.420 0.000 0.988 164 E CA 1.054 57.284 56.400 -0.282 0.000 0.804 164 E CB -0.057 29.434 29.700 -0.348 0.000 0.745 164 E HN 0.267 nan 8.360 nan 0.000 0.458 165 L N -0.653 120.189 121.223 -0.634 0.000 2.599 165 L HA 0.261 4.605 4.340 0.006 0.000 0.230 165 L C 1.667 178.395 176.870 -0.236 0.000 1.141 165 L CA 1.072 55.531 54.840 -0.635 0.000 0.877 165 L CB 0.012 41.604 42.059 -0.779 0.000 1.009 165 L HN 0.399 nan 8.230 nan 0.000 0.447 166 G N -1.318 107.388 108.800 -0.157 0.000 2.205 166 G HA2 -0.290 3.674 3.960 0.006 0.000 0.261 166 G HA3 -0.290 3.674 3.960 0.006 0.000 0.261 166 G C 0.336 175.208 174.900 -0.047 0.000 0.980 166 G CA 0.144 45.207 45.100 -0.062 0.000 0.632 166 G HN 0.166 nan 8.290 nan 0.000 0.533 167 L N 1.344 122.517 121.223 -0.083 0.000 2.516 167 L HA 0.490 4.834 4.340 0.006 0.000 0.288 167 L C 1.521 178.389 176.870 -0.003 0.000 1.246 167 L CA 1.015 55.824 54.840 -0.052 0.000 0.844 167 L CB 0.088 42.095 42.059 -0.087 0.000 1.106 167 L HN 0.354 nan 8.230 nan 0.000 0.509 168 G N 1.517 110.327 108.800 0.017 0.000 2.356 168 G HA2 0.327 4.291 3.960 0.006 0.000 0.298 168 G HA3 0.327 4.291 3.960 0.006 0.000 0.298 168 G C -0.625 174.330 174.900 0.092 0.000 1.145 168 G CA -0.497 44.646 45.100 0.071 0.000 0.850 168 G HN 0.329 nan 8.290 nan 0.000 0.487 169 F N 3.002 122.954 119.950 0.003 0.000 2.607 169 F HA 0.230 4.761 4.527 0.006 0.000 0.374 169 F C -0.811 174.999 175.800 0.017 0.000 1.104 169 F CA -0.933 57.075 58.000 0.013 0.000 1.296 169 F CB 0.774 39.788 39.000 0.024 0.000 1.085 169 F HN 0.267 nan 8.300 nan 0.000 0.584 170 P HA 0.216 nan 4.420 nan 0.000 0.286 170 P C 0.439 177.461 177.300 -0.463 0.000 1.269 170 P CA -0.383 62.416 63.100 -0.502 0.000 0.787 170 P CB 1.398 32.959 31.700 -0.232 0.000 0.920 171 G N 2.601 110.976 108.800 -0.709 0.000 2.432 171 G HA2 -0.191 3.773 3.960 0.006 0.000 0.219 171 G HA3 -0.191 3.773 3.960 0.006 0.000 0.219 171 G C 1.447 176.235 174.900 -0.187 0.000 1.135 171 G CA 0.796 45.686 45.100 -0.350 0.000 0.767 171 G HN 0.636 nan 8.290 nan 0.000 0.550 172 G N 1.893 110.576 108.800 -0.195 0.000 2.679 172 G HA2 -0.199 3.765 3.960 0.006 0.000 0.217 172 G HA3 -0.199 3.765 3.960 0.006 0.000 0.217 172 G C 0.082 174.958 174.900 -0.040 0.000 1.267 172 G CA 1.424 46.472 45.100 -0.086 0.000 0.799 172 G HN 0.438 nan 8.290 nan 0.000 0.606 173 P HA 0.055 nan 4.420 nan 0.000 0.223 173 P C 1.737 179.028 177.300 -0.015 0.000 1.151 173 P CA 0.996 64.080 63.100 -0.028 0.000 0.787 173 P CB 0.083 31.757 31.700 -0.044 0.000 0.788 174 K N -0.401 119.980 120.400 -0.031 0.000 2.062 174 K HA -0.028 4.296 4.320 0.006 0.000 0.205 174 K C 1.883 178.488 176.600 0.008 0.000 1.051 174 K CA 1.201 57.477 56.287 -0.019 0.000 0.941 174 K CB -0.811 31.665 32.500 -0.041 0.000 0.719 174 K HN 0.056 nan 8.250 nan 0.000 0.440 175 V N 1.673 121.601 119.914 0.024 0.000 2.515 175 V HA -0.199 3.925 4.120 0.006 0.000 0.250 175 V C 2.286 178.431 176.094 0.084 0.000 1.058 175 V CA 1.596 63.947 62.300 0.085 0.000 1.064 175 V CB -0.429 31.486 31.823 0.153 0.000 0.675 175 V HN 0.393 nan 8.190 nan 0.000 0.461 176 E N 0.616 120.853 120.200 0.062 0.000 2.072 176 E HA -0.288 4.066 4.350 0.006 0.000 0.191 176 E C 2.203 178.844 176.600 0.067 0.000 0.985 176 E CA 1.456 57.899 56.400 0.072 0.000 0.801 176 E CB 0.023 29.761 29.700 0.064 0.000 0.750 176 E HN 0.519 nan 8.360 nan 0.000 0.452 177 K N 0.893 121.321 120.400 0.047 0.000 2.001 177 K HA -0.180 4.144 4.320 0.006 0.000 0.214 177 K C 2.134 178.769 176.600 0.057 0.000 1.050 177 K CA 1.647 57.958 56.287 0.041 0.000 0.934 177 K CB -0.560 31.953 32.500 0.023 0.000 0.718 177 K HN 0.149 nan 8.250 nan 0.000 0.443 178 L N 0.172 121.433 121.223 0.063 0.000 2.013 178 L HA -0.232 4.112 4.340 0.006 0.000 0.212 178 L C 2.569 179.507 176.870 0.114 0.000 1.073 178 L CA 1.489 56.377 54.840 0.080 0.000 0.753 178 L CB -0.805 41.304 42.059 0.083 0.000 0.890 178 L HN 0.428 nan 8.230 nan 0.000 0.432 179 A N -0.168 122.733 122.820 0.135 0.000 1.958 179 A HA -0.277 4.047 4.320 0.006 0.000 0.221 179 A C 2.079 179.794 177.584 0.219 0.000 1.178 179 A CA 2.047 54.200 52.037 0.193 0.000 0.642 179 A CB -0.577 18.508 19.000 0.141 0.000 0.816 179 A HN 0.511 nan 8.150 nan 0.000 0.453 180 E N -1.247 119.038 120.200 0.143 0.000 2.472 180 E HA -0.117 4.237 4.350 0.006 0.000 0.200 180 E C 1.507 178.150 176.600 0.072 0.000 1.046 180 E CA 0.898 57.366 56.400 0.114 0.000 0.871 180 E CB 0.056 29.803 29.700 0.078 0.000 0.806 180 E HN 0.481 nan 8.360 nan 0.000 0.533 181 K N -0.374 120.067 120.400 0.068 0.000 2.348 181 K HA 0.103 4.427 4.320 0.006 0.000 0.194 181 K C 0.651 177.256 176.600 0.008 0.000 1.052 181 K CA 0.213 56.520 56.287 0.033 0.000 1.004 181 K CB 0.666 33.189 32.500 0.038 0.000 0.873 181 K HN 0.037 nan 8.250 nan 0.000 0.523 182 G N 1.557 110.376 108.800 0.031 0.000 2.484 182 G HA2 0.028 3.991 3.960 0.006 0.000 0.235 182 G HA3 0.028 3.991 3.960 0.006 0.000 0.235 182 G C 0.226 174.973 174.900 -0.255 0.000 1.282 182 G CA -0.007 45.075 45.100 -0.030 0.000 0.857 182 G HN 0.401 nan 8.290 nan 0.000 0.571 183 E N -0.057 120.006 120.200 -0.229 0.000 2.712 183 E HA 0.129 4.483 4.350 0.006 0.000 0.221 183 E C 0.281 176.771 176.600 -0.183 0.000 0.943 183 E CA -0.308 55.936 56.400 -0.260 0.000 1.259 183 E CB 0.504 30.128 29.700 -0.127 0.000 1.167 183 E HN 0.352 nan 8.360 nan 0.000 0.569 184 K N 1.093 121.435 120.400 -0.097 0.000 2.274 184 K HA 0.219 4.542 4.320 0.006 0.000 0.262 184 K C -1.719 174.959 176.600 0.131 0.000 0.961 184 K CA -0.865 55.436 56.287 0.023 0.000 0.833 184 K CB 1.271 33.810 32.500 0.066 0.000 1.102 184 K HN -0.031 nan 8.250 nan 0.000 0.436 185 Y N 5.949 126.306 120.300 0.094 0.000 2.504 185 Y HA 0.293 4.847 4.550 0.006 0.000 0.351 185 Y C -0.748 175.212 175.900 0.100 0.000 0.988 185 Y CA -0.464 57.769 58.100 0.222 0.000 1.239 185 Y CB 0.208 38.827 38.460 0.264 0.000 1.128 185 Y HN 0.433 nan 8.280 nan 0.000 0.525 186 I N 6.113 126.462 120.570 -0.369 0.000 2.353 186 I HA 0.169 4.343 4.170 0.006 0.000 0.293 186 I C -0.236 175.508 176.117 -0.621 0.000 0.992 186 I CA -0.845 60.214 61.300 -0.402 0.000 1.268 186 I CB 1.225 38.971 38.000 -0.423 0.000 1.387 186 I HN 0.603 nan 8.210 nan 0.000 0.478 187 E N 7.271 127.235 120.200 -0.394 0.000 2.376 187 E HA 0.499 4.853 4.350 0.006 0.000 0.266 187 E C -1.293 175.180 176.600 -0.212 0.000 1.009 187 E CA -0.104 56.119 56.400 -0.295 0.000 0.902 187 E CB 0.764 30.402 29.700 -0.103 0.000 0.972 187 E HN 0.467 nan 8.360 nan 0.000 0.439 188 L N 3.079 124.208 121.223 -0.156 0.000 2.415 188 L HA 0.491 4.835 4.340 0.006 0.000 0.256 188 L C -2.305 174.573 176.870 0.014 0.000 1.010 188 L CA -2.913 51.886 54.840 -0.068 0.000 0.826 188 L CB 2.159 44.172 42.059 -0.077 0.000 1.405 188 L HN 0.513 nan 8.230 nan 0.000 0.410 189 P HA -0.067 nan 4.420 nan 0.000 0.262 189 P C -1.054 176.334 177.300 0.146 0.000 1.182 189 P CA 0.063 63.212 63.100 0.081 0.000 0.761 189 P CB 0.071 31.808 31.700 0.062 0.000 0.795 190 Y N 2.785 123.083 120.300 -0.002 0.000 2.497 190 Y HA 0.217 4.772 4.550 0.008 0.000 0.334 190 Y C 1.332 177.221 175.900 -0.018 0.000 1.199 190 Y CA -0.652 57.446 58.100 -0.003 0.000 1.425 190 Y CB 0.492 38.952 38.460 0.000 0.000 1.291 190 Y HN 0.506 nan 8.280 nan 0.000 0.562 191 A N 4.859 127.443 122.820 -0.393 0.000 2.308 191 A HA 0.303 4.627 4.320 0.006 0.000 0.217 191 A C -0.130 177.117 177.584 -0.561 0.000 1.216 191 A CA -0.035 51.778 52.037 -0.374 0.000 0.864 191 A CB -0.405 18.517 19.000 -0.130 0.000 0.902 191 A HN 0.362 nan 8.150 nan 0.000 0.499 192 V N 1.184 120.606 119.914 -0.820 0.000 2.406 192 V HA 0.250 4.374 4.120 0.006 0.000 0.272 192 V C 0.137 176.059 176.094 -0.287 0.000 1.043 192 V CA -0.273 61.708 62.300 -0.532 0.000 0.915 192 V CB 1.147 32.649 31.823 -0.535 0.000 0.988 192 V HN 0.356 nan 8.190 nan 0.000 0.466 193 K N 4.051 124.326 120.400 -0.209 0.000 2.521 193 K HA 0.549 4.873 4.320 0.006 0.000 0.248 193 K C 0.840 177.387 176.600 -0.089 0.000 0.978 193 K CA 0.467 56.680 56.287 -0.123 0.000 0.947 193 K CB 1.060 33.487 32.500 -0.122 0.000 1.165 193 K HN 0.907 nan 8.250 nan 0.000 0.445 194 G N 3.558 112.326 108.800 -0.053 0.000 2.602 194 G HA2 -0.395 3.569 3.960 0.006 0.000 0.310 194 G HA3 -0.395 3.569 3.960 0.006 0.000 0.310 194 G C 0.789 175.664 174.900 -0.042 0.000 1.183 194 G CA 0.606 45.684 45.100 -0.037 0.000 0.979 194 G HN 0.598 nan 8.290 nan 0.000 0.545 195 M N 0.870 120.443 119.600 -0.046 0.000 2.447 195 M HA 0.135 4.619 4.480 0.006 0.000 0.264 195 M C 0.550 176.817 176.300 -0.055 0.000 1.095 195 M CA 0.909 56.185 55.300 -0.040 0.000 1.125 195 M CB -0.143 32.431 32.600 -0.044 0.000 1.389 195 M HN 0.444 nan 8.290 nan 0.000 0.459 196 D N -0.504 119.844 120.400 -0.086 0.000 2.595 196 D HA 0.435 5.078 4.640 0.006 0.000 0.268 196 D C -0.678 175.508 176.300 -0.190 0.000 1.181 196 D CA -0.341 53.591 54.000 -0.114 0.000 1.085 196 D CB 1.358 42.093 40.800 -0.107 0.000 1.186 196 D HN -0.116 nan 8.370 nan 0.000 0.621 197 L N 0.133 121.201 121.223 -0.257 0.000 2.346 197 L HA 0.456 4.800 4.340 0.006 0.000 0.274 197 L C -0.139 176.404 176.870 -0.545 0.000 1.007 197 L CA -0.498 54.065 54.840 -0.463 0.000 0.818 197 L CB 1.244 42.968 42.059 -0.559 0.000 1.284 197 L HN 0.268 nan 8.230 nan 0.000 0.424 198 S N 1.274 116.573 115.700 -0.668 0.000 2.614 198 S HA 0.606 5.079 4.470 0.006 0.000 0.288 198 S C -0.287 173.984 174.600 -0.548 0.000 1.137 198 S CA -0.310 57.585 58.200 -0.508 0.000 0.992 198 S CB 0.661 63.712 63.200 -0.248 0.000 1.026 198 S HN 0.334 nan 8.310 nan 0.000 0.486 199 F N 2.138 122.051 119.950 -0.061 0.000 2.706 199 F HA 0.322 4.853 4.527 0.006 0.000 0.308 199 F C 2.280 178.080 175.800 0.000 0.000 1.095 199 F CA -0.184 57.783 58.000 -0.054 0.000 1.244 199 F CB -0.226 38.736 39.000 -0.063 0.000 1.063 199 F HN 0.491 nan 8.300 nan 0.000 0.582 200 S N 0.472 116.248 115.700 0.126 0.000 2.348 200 S HA -0.112 4.361 4.470 0.006 0.000 0.221 200 S C 2.535 177.188 174.600 0.088 0.000 1.033 200 S CA 1.566 59.826 58.200 0.100 0.000 1.010 200 S CB -0.917 62.315 63.200 0.054 0.000 0.891 200 S HN 0.472 nan 8.310 nan 0.000 0.442 201 G N 2.043 110.878 108.800 0.057 0.000 2.491 201 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 201 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 201 G C 1.447 176.395 174.900 0.080 0.000 1.180 201 G CA 1.274 46.406 45.100 0.053 0.000 0.774 201 G HN 0.443 nan 8.290 nan 0.000 0.562 202 L N 0.069 121.351 121.223 0.099 0.000 2.012 202 L HA -0.031 4.313 4.340 0.006 0.000 0.210 202 L C 2.571 179.560 176.870 0.197 0.000 1.073 202 L CA 1.991 56.907 54.840 0.128 0.000 0.748 202 L CB -0.573 41.555 42.059 0.116 0.000 0.891 202 L HN 0.206 nan 8.230 nan 0.000 0.431 203 L N -0.330 121.038 121.223 0.242 0.000 1.989 203 L HA -0.215 4.129 4.340 0.006 0.000 0.211 203 L C 2.724 179.670 176.870 0.126 0.000 1.071 203 L CA 2.680 57.665 54.840 0.241 0.000 0.749 203 L CB -1.219 40.970 42.059 0.217 0.000 0.890 203 L HN 0.694 nan 8.230 nan 0.000 0.431 204 T N -3.511 111.106 114.554 0.105 0.000 2.915 204 T HA -0.168 4.186 4.350 0.006 0.000 0.269 204 T C 1.779 176.526 174.700 0.078 0.000 1.071 204 T CA 1.227 63.374 62.100 0.080 0.000 1.132 204 T CB -0.324 68.583 68.868 0.065 0.000 0.878 204 T HN 0.399 nan 8.240 nan 0.000 0.479 205 E N 1.984 122.232 120.200 0.080 0.000 2.046 205 E HA 0.155 4.508 4.350 0.006 0.000 0.190 205 E C 2.409 179.056 176.600 0.077 0.000 0.982 205 E CA 1.404 57.846 56.400 0.070 0.000 0.800 205 E CB -0.997 28.736 29.700 0.056 0.000 0.756 205 E HN 0.576 nan 8.360 nan 0.000 0.449 206 A N 0.637 123.507 122.820 0.083 0.000 1.948 206 A HA -0.201 4.123 4.320 0.006 0.000 0.220 206 A C 2.386 180.078 177.584 0.180 0.000 1.177 206 A CA 1.717 53.807 52.037 0.089 0.000 0.636 206 A CB -0.785 18.188 19.000 -0.044 0.000 0.815 206 A HN 0.397 nan 8.150 nan 0.000 0.449 207 I N -1.685 118.973 120.570 0.146 0.000 2.286 207 I HA -0.183 3.991 4.170 0.006 0.000 0.245 207 I C 2.763 178.979 176.117 0.165 0.000 1.104 207 I CA 1.059 62.443 61.300 0.140 0.000 1.397 207 I CB -0.283 37.764 38.000 0.077 0.000 1.072 207 I HN 0.321 nan 8.210 nan 0.000 0.417 208 R N 1.216 121.787 120.500 0.120 0.000 2.081 208 R HA -0.172 4.172 4.340 0.006 0.000 0.235 208 R C 2.138 178.511 176.300 0.122 0.000 1.131 208 R CA 1.430 57.590 56.100 0.101 0.000 0.960 208 R CB -0.031 30.316 30.300 0.077 0.000 0.856 208 R HN 0.318 nan 8.270 nan 0.000 0.436 209 K N -0.859 119.626 120.400 0.143 0.000 2.288 209 K HA -0.171 4.153 4.320 0.006 0.000 0.201 209 K C 1.837 178.588 176.600 0.250 0.000 1.048 209 K CA 0.961 57.364 56.287 0.194 0.000 0.956 209 K CB -0.144 32.406 32.500 0.084 0.000 0.746 209 K HN 0.229 nan 8.250 nan 0.000 0.461 210 Y N 1.779 122.133 120.300 0.090 0.000 2.184 210 Y HA -0.105 4.449 4.550 0.007 0.000 0.290 210 Y C 1.863 177.787 175.900 0.039 0.000 1.129 210 Y CA 1.310 59.444 58.100 0.057 0.000 1.144 210 Y CB 0.040 38.482 38.460 -0.029 0.000 0.995 210 Y HN -0.162 nan 8.280 nan 0.000 0.513 211 R N 0.001 120.485 120.500 -0.025 0.000 2.237 211 R HA -0.100 4.244 4.340 0.006 0.000 0.219 211 R C 2.409 178.644 176.300 -0.108 0.000 1.080 211 R CA 1.137 57.163 56.100 -0.123 0.000 0.995 211 R CB -0.363 29.942 30.300 0.008 0.000 0.875 211 R HN 0.501 nan 8.270 nan 0.000 0.462 212 S N -0.943 114.733 115.700 -0.039 0.000 2.461 212 S HA 0.030 4.504 4.470 0.006 0.000 0.228 212 S C 1.673 176.225 174.600 -0.080 0.000 1.005 212 S CA 0.687 58.870 58.200 -0.028 0.000 0.942 212 S CB 0.316 63.539 63.200 0.037 0.000 0.776 212 S HN 0.470 nan 8.310 nan 0.000 0.514 213 G N 1.746 110.478 108.800 -0.113 0.000 2.212 213 G HA2 -0.347 3.617 3.960 0.006 0.000 0.266 213 G HA3 -0.347 3.617 3.960 0.006 0.000 0.266 213 G C 0.837 175.664 174.900 -0.122 0.000 0.978 213 G CA 0.645 45.664 45.100 -0.134 0.000 0.632 213 G HN 0.587 nan 8.290 nan 0.000 0.537 214 K N -0.856 119.436 120.400 -0.179 0.000 2.442 214 K HA 0.149 4.473 4.320 0.006 0.000 0.198 214 K C 0.252 176.529 176.600 -0.537 0.000 1.042 214 K CA 0.770 56.811 56.287 -0.410 0.000 0.958 214 K CB 0.039 32.168 32.500 -0.618 0.000 0.766 214 K HN 0.564 nan 8.250 nan 0.000 0.474 215 Y N 0.087 120.384 120.300 -0.005 0.000 2.536 215 Y HA 0.339 4.893 4.550 0.007 0.000 0.347 215 Y C 0.060 175.978 175.900 0.031 0.000 1.000 215 Y CA -1.426 56.686 58.100 0.020 0.000 1.051 215 Y CB 1.053 39.540 38.460 0.044 0.000 1.259 215 Y HN -0.308 nan 8.280 nan 0.000 0.468 216 R N 0.731 121.357 120.500 0.211 0.000 2.489 216 R HA 0.106 4.450 4.340 0.006 0.000 0.287 216 R C 0.797 177.204 176.300 0.177 0.000 1.053 216 R CA -0.051 56.136 56.100 0.145 0.000 1.036 216 R CB 0.648 31.013 30.300 0.108 0.000 0.966 216 R HN 0.651 nan 8.270 nan 0.000 0.432 217 V N 3.400 123.411 119.914 0.162 0.000 2.252 217 V HA -0.311 3.813 4.120 0.006 0.000 0.249 217 V C 1.695 177.886 176.094 0.162 0.000 1.056 217 V CA 2.137 64.550 62.300 0.188 0.000 1.022 217 V CB -0.371 31.551 31.823 0.164 0.000 0.641 217 V HN 0.756 nan 8.190 nan 0.000 0.445 218 E N -0.051 120.225 120.200 0.127 0.000 2.171 218 E HA -0.226 4.128 4.350 0.006 0.000 0.197 218 E C 1.912 178.607 176.600 0.158 0.000 0.997 218 E CA 1.511 57.985 56.400 0.124 0.000 0.810 218 E CB -0.321 29.430 29.700 0.086 0.000 0.738 218 E HN 0.595 nan 8.360 nan 0.000 0.467 219 D N -0.190 120.298 120.400 0.146 0.000 2.149 219 D HA -0.069 4.575 4.640 0.006 0.000 0.201 219 D C 1.897 178.303 176.300 0.176 0.000 0.972 219 D CA 0.657 54.749 54.000 0.154 0.000 0.835 219 D CB -0.021 40.853 40.800 0.124 0.000 0.966 219 D HN 0.187 nan 8.370 nan 0.000 0.476 220 L N 0.576 121.894 121.223 0.158 0.000 2.072 220 L HA -0.071 4.272 4.340 0.006 0.000 0.205 220 L C 2.553 179.535 176.870 0.187 0.000 1.079 220 L CA 0.905 55.828 54.840 0.139 0.000 0.752 220 L CB -0.410 41.773 42.059 0.207 0.000 0.906 220 L HN -0.041 nan 8.230 nan 0.000 0.436 221 A N -0.237 122.741 122.820 0.263 0.000 1.883 221 A HA -0.321 4.003 4.320 0.006 0.000 0.217 221 A C 2.209 179.883 177.584 0.150 0.000 1.186 221 A CA 1.972 54.161 52.037 0.254 0.000 0.624 221 A CB -1.035 18.116 19.000 0.251 0.000 0.822 221 A HN 0.509 nan 8.150 nan 0.000 0.444 222 Y N 1.309 121.649 120.300 0.068 0.000 2.097 222 Y HA -0.232 4.322 4.550 0.007 0.000 0.282 222 Y C 2.689 178.613 175.900 0.040 0.000 1.152 222 Y CA 2.105 60.237 58.100 0.053 0.000 1.136 222 Y CB -0.490 38.015 38.460 0.075 0.000 0.975 222 Y HN 0.290 nan 8.280 nan 0.000 0.498 223 S N 0.393 116.097 115.700 0.006 0.000 2.355 223 S HA -0.174 4.300 4.470 0.006 0.000 0.222 223 S C 1.741 176.219 174.600 -0.203 0.000 1.031 223 S CA 1.193 59.312 58.200 -0.135 0.000 0.993 223 S CB -0.927 62.160 63.200 -0.188 0.000 0.859 223 S HN 0.591 nan 8.310 nan 0.000 0.453 224 F N 2.446 122.180 119.950 -0.360 0.000 2.091 224 F HA -0.200 4.330 4.527 0.006 0.000 0.299 224 F C 2.464 177.932 175.800 -0.554 0.000 1.103 224 F CA 1.713 59.404 58.000 -0.514 0.000 1.228 224 F CB -0.557 37.909 39.000 -0.890 0.000 0.984 224 F HN 0.182 nan 8.300 nan 0.000 0.477 225 Q N -0.098 119.336 119.800 -0.609 0.000 1.993 225 Q HA -0.205 4.139 4.340 0.006 0.000 0.202 225 Q C 2.247 177.757 176.000 -0.817 0.000 0.984 225 Q CA 1.690 56.931 55.803 -0.937 0.000 0.837 225 Q CB -0.323 28.031 28.738 -0.640 0.000 0.902 225 Q HN 0.396 nan 8.270 nan 0.000 0.423 226 E N -0.033 119.859 120.200 -0.514 0.000 2.065 226 E HA -0.191 4.163 4.350 0.006 0.000 0.201 226 E C 2.055 178.559 176.600 -0.161 0.000 1.016 226 E CA 1.909 58.120 56.400 -0.315 0.000 0.818 226 E CB -0.488 28.989 29.700 -0.372 0.000 0.749 226 E HN 0.409 nan 8.360 nan 0.000 0.453 227 T N 1.304 115.778 114.554 -0.133 0.000 2.708 227 T HA -0.103 4.251 4.350 0.006 0.000 0.266 227 T C 2.023 176.689 174.700 -0.056 0.000 1.037 227 T CA 1.672 63.774 62.100 0.003 0.000 1.146 227 T CB -0.381 68.493 68.868 0.009 0.000 0.865 227 T HN 0.303 nan 8.240 nan 0.000 0.435 228 A N 1.478 124.095 122.820 -0.339 0.000 1.883 228 A HA -0.054 4.269 4.320 0.006 0.000 0.217 228 A C 1.980 179.546 177.584 -0.030 0.000 1.186 228 A CA 1.482 53.319 52.037 -0.333 0.000 0.624 228 A CB -0.949 17.491 19.000 -0.933 0.000 0.822 228 A HN 0.429 nan 8.150 nan 0.000 0.444 229 F N -0.180 119.662 119.950 -0.180 0.000 2.325 229 F HA 0.110 4.641 4.527 0.006 0.000 0.299 229 F C 2.740 178.507 175.800 -0.055 0.000 1.090 229 F CA -0.021 57.905 58.000 -0.122 0.000 1.392 229 F CB -1.150 37.761 39.000 -0.148 0.000 1.053 229 F HN 0.281 nan 8.300 nan 0.000 0.521 230 A N 0.169 123.084 122.820 0.157 0.000 1.898 230 A HA 0.012 4.336 4.320 0.006 0.000 0.216 230 A C 2.500 180.186 177.584 0.170 0.000 1.181 230 A CA 1.617 53.737 52.037 0.139 0.000 0.620 230 A CB -1.130 17.953 19.000 0.138 0.000 0.819 230 A HN 0.250 nan 8.150 nan 0.000 0.442 231 A N -0.138 122.774 122.820 0.153 0.000 1.908 231 A HA -0.072 4.252 4.320 0.006 0.000 0.218 231 A C 2.168 179.770 177.584 0.030 0.000 1.181 231 A CA 1.551 53.582 52.037 -0.010 0.000 0.627 231 A CB -0.611 18.297 19.000 -0.153 0.000 0.818 231 A HN 0.476 nan 8.150 nan 0.000 0.445 232 L N -0.638 120.647 121.223 0.103 0.000 2.056 232 L HA -0.148 4.196 4.340 0.006 0.000 0.207 232 L C 2.525 179.419 176.870 0.039 0.000 1.078 232 L CA 0.989 55.880 54.840 0.086 0.000 0.749 232 L CB -0.537 41.586 42.059 0.105 0.000 0.901 232 L HN 0.250 nan 8.230 nan 0.000 0.433 233 V N -0.289 119.645 119.914 0.034 0.000 2.343 233 V HA -0.289 3.835 4.120 0.006 0.000 0.247 233 V C 2.470 178.574 176.094 0.016 0.000 1.051 233 V CA 1.848 64.149 62.300 0.002 0.000 1.036 233 V CB -0.445 31.370 31.823 -0.014 0.000 0.654 233 V HN 0.471 nan 8.190 nan 0.000 0.451 234 E N 0.013 120.240 120.200 0.044 0.000 2.051 234 E HA -0.190 4.164 4.350 0.006 0.000 0.192 234 E C 2.233 178.851 176.600 0.030 0.000 0.991 234 E CA 1.725 58.156 56.400 0.051 0.000 0.799 234 E CB -0.012 29.753 29.700 0.109 0.000 0.748 234 E HN 0.453 nan 8.360 nan 0.000 0.449 235 V N 0.724 120.649 119.914 0.018 0.000 2.295 235 V HA -0.256 3.868 4.120 0.006 0.000 0.246 235 V C 2.404 178.512 176.094 0.023 0.000 1.049 235 V CA 2.171 64.483 62.300 0.020 0.000 1.024 235 V CB -0.876 30.953 31.823 0.010 0.000 0.648 235 V HN 0.339 nan 8.190 nan 0.000 0.447 236 T N -0.277 114.288 114.554 0.018 0.000 2.720 236 T HA -0.284 4.070 4.350 0.006 0.000 0.268 236 T C 1.879 176.568 174.700 -0.017 0.000 1.037 236 T CA 2.040 64.144 62.100 0.005 0.000 1.144 236 T CB -0.232 68.644 68.868 0.014 0.000 0.864 236 T HN 0.701 nan 8.240 nan 0.000 0.444 237 E N 0.855 121.049 120.200 -0.009 0.000 2.072 237 E HA -0.117 4.237 4.350 0.006 0.000 0.191 237 E C 2.401 178.994 176.600 -0.011 0.000 0.985 237 E CA 0.749 57.141 56.400 -0.013 0.000 0.801 237 E CB 0.002 29.699 29.700 -0.006 0.000 0.750 237 E HN 0.371 nan 8.360 nan 0.000 0.452 238 R N 0.188 120.689 120.500 0.003 0.000 2.103 238 R HA -0.183 4.161 4.340 0.006 0.000 0.242 238 R C 2.437 178.730 176.300 -0.013 0.000 1.142 238 R CA 1.354 57.465 56.100 0.017 0.000 0.960 238 R CB -0.433 29.889 30.300 0.036 0.000 0.858 238 R HN 0.237 nan 8.270 nan 0.000 0.439 239 A N 0.650 123.411 122.820 -0.097 0.000 1.855 239 A HA -0.113 4.211 4.320 0.006 0.000 0.215 239 A C 2.402 179.827 177.584 -0.266 0.000 1.191 239 A CA 1.401 53.225 52.037 -0.355 0.000 0.613 239 A CB -0.673 18.035 19.000 -0.488 0.000 0.829 239 A HN 0.114 nan 8.150 nan 0.000 0.442 240 V N 0.045 119.871 119.914 -0.146 0.000 2.252 240 V HA -0.337 3.787 4.120 0.006 0.000 0.249 240 V C 3.094 179.152 176.094 -0.059 0.000 1.056 240 V CA 2.322 64.568 62.300 -0.090 0.000 1.022 240 V CB -1.338 30.459 31.823 -0.044 0.000 0.641 240 V HN 0.640 nan 8.190 nan 0.000 0.445 241 A N -0.923 121.881 122.820 -0.027 0.000 1.908 241 A HA -0.318 4.006 4.320 0.006 0.000 0.218 241 A C 2.092 179.680 177.584 0.007 0.000 1.181 241 A CA 2.491 54.526 52.037 -0.004 0.000 0.627 241 A CB -0.846 18.163 19.000 0.016 0.000 0.818 241 A HN 0.800 nan 8.150 nan 0.000 0.445 242 H N 0.104 119.136 119.070 -0.063 0.000 2.333 242 H HA -0.086 4.474 4.556 0.007 0.000 0.302 242 H C 2.335 177.637 175.328 -0.042 0.000 1.075 242 H CA 2.579 58.609 56.048 -0.030 0.000 1.348 242 H CB -0.163 29.611 29.762 0.019 0.000 1.393 242 H HN 0.515 nan 8.280 nan 0.000 0.509 243 T N -1.928 112.587 114.554 -0.065 0.000 3.055 243 T HA -0.014 4.340 4.350 0.006 0.000 0.265 243 T C 0.797 175.438 174.700 -0.098 0.000 1.111 243 T CA 0.785 62.829 62.100 -0.092 0.000 1.118 243 T CB -0.179 68.611 68.868 -0.130 0.000 0.909 243 T HN 0.607 nan 8.240 nan 0.000 0.501 244 E N 0.431 120.578 120.200 -0.088 0.000 2.637 244 E HA -0.162 4.192 4.350 0.006 0.000 0.265 244 E C -0.497 176.077 176.600 -0.045 0.000 1.073 244 E CA 0.343 56.706 56.400 -0.062 0.000 0.778 244 E CB -1.297 28.365 29.700 -0.064 0.000 1.362 244 E HN 0.668 nan 8.360 nan 0.000 0.413 245 K N 0.528 120.899 120.400 -0.048 0.000 2.154 245 K HA 0.138 4.462 4.320 0.006 0.000 0.264 245 K C 0.622 177.215 176.600 -0.010 0.000 1.008 245 K CA 0.221 56.491 56.287 -0.028 0.000 0.937 245 K CB 0.486 32.965 32.500 -0.034 0.000 1.002 245 K HN 0.089 nan 8.250 nan 0.000 0.469 246 D N 0.356 120.760 120.400 0.006 0.000 2.462 246 D HA 0.056 4.699 4.640 0.006 0.000 0.221 246 D C -0.662 175.661 176.300 0.039 0.000 1.173 246 D CA -0.208 53.803 54.000 0.018 0.000 0.831 246 D CB 0.279 41.087 40.800 0.014 0.000 1.001 246 D HN 0.380 nan 8.370 nan 0.000 0.499 247 E N -0.384 119.844 120.200 0.047 0.000 2.293 247 E HA 0.610 4.964 4.350 0.006 0.000 0.270 247 E C -1.277 175.380 176.600 0.095 0.000 0.879 247 E CA -1.137 55.309 56.400 0.077 0.000 0.756 247 E CB 3.094 32.837 29.700 0.070 0.000 1.208 247 E HN -0.142 nan 8.360 nan 0.000 0.428 248 V N 2.351 122.355 119.914 0.150 0.000 2.588 248 V HA 0.491 4.615 4.120 0.006 0.000 0.304 248 V C -0.464 175.726 176.094 0.161 0.000 1.042 248 V CA -0.838 61.572 62.300 0.182 0.000 0.877 248 V CB 1.753 33.736 31.823 0.266 0.000 0.996 248 V HN 0.550 nan 8.190 nan 0.000 0.425 249 V N 3.199 123.177 119.914 0.107 0.000 2.864 249 V HA 0.854 4.978 4.120 0.006 0.000 0.314 249 V C -1.057 175.036 176.094 -0.002 0.000 1.073 249 V CA -0.998 61.297 62.300 -0.008 0.000 0.956 249 V CB 1.950 33.811 31.823 0.063 0.000 1.023 249 V HN 0.709 nan 8.190 nan 0.000 0.435 250 L N 5.332 126.473 121.223 -0.137 0.000 2.349 250 L HA 0.905 5.249 4.340 0.006 0.000 0.278 250 L C -0.421 176.390 176.870 -0.097 0.000 0.996 250 L CA -0.201 54.613 54.840 -0.043 0.000 0.825 250 L CB 1.462 43.545 42.059 0.041 0.000 1.243 250 L HN 1.043 nan 8.230 nan 0.000 0.412 251 V N 1.823 121.723 119.914 -0.024 0.000 3.160 251 V HA 1.109 5.233 4.120 0.006 0.000 0.310 251 V C 0.049 176.157 176.094 0.024 0.000 1.181 251 V CA -0.238 62.049 62.300 -0.022 0.000 1.047 251 V CB 1.071 32.884 31.823 -0.017 0.000 1.068 251 V HN 1.574 nan 8.190 nan 0.000 0.441 252 G N 0.127 108.908 108.800 -0.032 0.000 2.619 252 G HA2 0.349 4.313 3.960 0.006 0.000 0.686 252 G HA3 0.349 4.313 3.960 0.006 0.000 0.686 252 G C 0.595 175.519 174.900 0.041 0.000 1.256 252 G CA -0.211 44.900 45.100 0.018 0.000 0.826 252 G HN 2.092 nan 8.290 nan 0.000 0.619 253 G N -1.037 107.807 108.800 0.072 0.000 2.507 253 G HA2 -0.017 3.947 3.960 0.006 0.000 0.221 253 G HA3 -0.017 3.947 3.960 0.006 0.000 0.221 253 G C 1.769 176.708 174.900 0.065 0.000 1.119 253 G CA 2.410 47.555 45.100 0.075 0.000 0.751 253 G HN 1.560 nan 8.290 nan 0.000 0.574 254 V N 1.104 121.024 119.914 0.009 0.000 3.380 254 V HA 0.129 4.253 4.120 0.006 0.000 0.268 254 V C 2.988 179.058 176.094 -0.040 0.000 1.168 254 V CA 0.999 63.288 62.300 -0.018 0.000 1.156 254 V CB -0.323 31.472 31.823 -0.047 0.000 0.785 254 V HN 0.467 nan 8.190 nan 0.000 0.487 255 A N 0.743 123.550 122.820 -0.022 0.000 2.076 255 A HA -0.114 4.210 4.320 0.006 0.000 0.220 255 A C 2.464 180.033 177.584 -0.026 0.000 1.160 255 A CA 1.685 53.699 52.037 -0.038 0.000 0.653 255 A CB -0.505 18.472 19.000 -0.039 0.000 0.801 255 A HN 0.583 nan 8.150 nan 0.000 0.455 256 A N 0.532 123.362 122.820 0.017 0.000 1.927 256 A HA -0.222 4.102 4.320 0.006 0.000 0.220 256 A C 1.437 178.993 177.584 -0.047 0.000 1.185 256 A CA 1.354 53.383 52.037 -0.015 0.000 0.639 256 A CB -0.740 18.250 19.000 -0.016 0.000 0.820 256 A HN 0.561 nan 8.150 nan 0.000 0.451 257 N N 0.628 119.298 118.700 -0.051 0.000 2.417 257 N HA -0.024 4.720 4.740 0.006 0.000 0.272 257 N C 0.346 175.809 175.510 -0.078 0.000 1.304 257 N CA 0.435 53.453 53.050 -0.053 0.000 0.906 257 N CB 0.106 38.559 38.487 -0.057 0.000 1.135 257 N HN 0.445 nan 8.380 nan 0.000 0.483 258 N N 2.460 121.138 118.700 -0.037 0.000 2.244 258 N HA -0.138 4.606 4.740 0.006 0.000 0.183 258 N C 1.558 177.047 175.510 -0.035 0.000 1.016 258 N CA 0.751 53.783 53.050 -0.030 0.000 0.866 258 N CB 0.049 38.529 38.487 -0.012 0.000 0.980 258 N HN 0.465 nan 8.380 nan 0.000 0.430 259 R N 0.973 121.469 120.500 -0.007 0.000 2.075 259 R HA 0.001 4.345 4.340 0.006 0.000 0.232 259 R C 1.805 178.046 176.300 -0.098 0.000 1.126 259 R CA 0.869 56.980 56.100 0.018 0.000 0.963 259 R CB -0.907 29.483 30.300 0.149 0.000 0.858 259 R HN 0.196 nan 8.270 nan 0.000 0.435 260 L N 1.029 122.056 121.223 -0.326 0.000 1.970 260 L HA -0.150 4.194 4.340 0.006 0.000 0.212 260 L C 2.055 178.745 176.870 -0.300 0.000 1.071 260 L CA 1.951 56.433 54.840 -0.597 0.000 0.751 260 L CB -0.736 40.760 42.059 -0.937 0.000 0.889 260 L HN 0.163 nan 8.230 nan 0.000 0.432 261 R N -0.479 119.920 120.500 -0.169 0.000 2.134 261 R HA -0.276 4.068 4.340 0.006 0.000 0.248 261 R C 2.265 178.454 176.300 -0.186 0.000 1.143 261 R CA 2.078 58.152 56.100 -0.043 0.000 0.957 261 R CB -0.659 29.677 30.300 0.061 0.000 0.867 261 R HN 0.600 nan 8.270 nan 0.000 0.441 262 E N 0.588 120.707 120.200 -0.133 0.000 2.051 262 E HA -0.189 4.165 4.350 0.006 0.000 0.192 262 E C 2.086 178.584 176.600 -0.170 0.000 0.991 262 E CA 1.278 57.606 56.400 -0.120 0.000 0.799 262 E CB 0.028 29.694 29.700 -0.057 0.000 0.748 262 E HN 0.284 nan 8.360 nan 0.000 0.449 263 M N 0.155 119.656 119.600 -0.165 0.000 2.159 263 M HA -0.152 4.332 4.480 0.006 0.000 0.263 263 M C 2.295 178.458 176.300 -0.227 0.000 1.063 263 M CA 1.115 56.324 55.300 -0.152 0.000 1.110 263 M CB -0.082 32.458 32.600 -0.101 0.000 1.374 263 M HN 0.187 nan 8.290 nan 0.000 0.411 264 L N -0.725 120.284 121.223 -0.355 0.000 2.072 264 L HA -0.168 4.176 4.340 0.006 0.000 0.205 264 L C 2.698 179.157 176.870 -0.685 0.000 1.079 264 L CA 1.144 55.678 54.840 -0.511 0.000 0.752 264 L CB -0.518 41.160 42.059 -0.635 0.000 0.906 264 L HN 0.271 nan 8.230 nan 0.000 0.436 265 R N 0.593 120.626 120.500 -0.778 0.000 2.081 265 R HA -0.171 4.172 4.340 0.006 0.000 0.235 265 R C 2.314 178.466 176.300 -0.246 0.000 1.131 265 R CA 1.506 57.297 56.100 -0.516 0.000 0.960 265 R CB -0.260 29.856 30.300 -0.307 0.000 0.856 265 R HN 0.279 nan 8.270 nan 0.000 0.436 266 I N 0.634 121.087 120.570 -0.196 0.000 2.151 266 I HA -0.359 3.815 4.170 0.006 0.000 0.243 266 I C 2.754 178.805 176.117 -0.110 0.000 1.080 266 I CA 1.327 62.555 61.300 -0.119 0.000 1.339 266 I CB -0.327 37.616 38.000 -0.094 0.000 1.039 266 I HN 0.365 nan 8.210 nan 0.000 0.409 267 M N 0.992 120.510 119.600 -0.137 0.000 2.086 267 M HA -0.186 4.298 4.480 0.006 0.000 0.261 267 M C 2.580 178.828 176.300 -0.086 0.000 1.067 267 M CA 2.719 57.958 55.300 -0.102 0.000 1.116 267 M CB -0.801 31.736 32.600 -0.104 0.000 1.348 267 M HN 0.422 nan 8.290 nan 0.000 0.407 268 T N -2.225 112.258 114.554 -0.118 0.000 2.867 268 T HA -0.109 4.245 4.350 0.006 0.000 0.268 268 T C 1.572 176.258 174.700 -0.024 0.000 1.057 268 T CA 1.534 63.602 62.100 -0.053 0.000 1.136 268 T CB -0.448 68.406 68.868 -0.023 0.000 0.874 268 T HN 0.524 nan 8.240 nan 0.000 0.466 269 E N 1.083 121.258 120.200 -0.041 0.000 2.072 269 E HA -0.102 4.252 4.350 0.006 0.000 0.190 269 E C 2.085 178.674 176.600 -0.018 0.000 0.982 269 E CA 1.125 57.513 56.400 -0.020 0.000 0.803 269 E CB -0.073 29.612 29.700 -0.025 0.000 0.755 269 E HN 0.481 nan 8.360 nan 0.000 0.453 270 D N 0.500 120.884 120.400 -0.028 0.000 2.133 270 D HA -0.172 4.472 4.640 0.006 0.000 0.195 270 D C 1.772 178.063 176.300 -0.015 0.000 0.997 270 D CA 1.187 55.174 54.000 -0.022 0.000 0.840 270 D CB -0.130 40.654 40.800 -0.027 0.000 0.947 270 D HN 0.159 nan 8.370 nan 0.000 0.452 271 R N -0.373 120.119 120.500 -0.014 0.000 2.276 271 R HA 0.206 4.550 4.340 0.006 0.000 0.196 271 R C 1.117 177.416 176.300 -0.001 0.000 0.961 271 R CA 0.579 56.674 56.100 -0.008 0.000 1.024 271 R CB 0.276 30.570 30.300 -0.009 0.000 0.940 271 R HN 0.099 nan 8.270 nan 0.000 0.480 272 G N 2.747 111.548 108.800 0.002 0.000 2.324 272 G HA2 -0.238 3.726 3.960 0.006 0.000 0.292 272 G HA3 -0.238 3.726 3.960 0.006 0.000 0.292 272 G C -0.031 174.880 174.900 0.018 0.000 1.079 272 G CA 0.542 45.648 45.100 0.009 0.000 1.026 272 G HN 0.474 nan 8.290 nan 0.000 0.506 273 I N -4.069 116.519 120.570 0.030 0.000 3.174 273 I HA 0.895 5.069 4.170 0.006 0.000 0.313 273 I C -0.275 175.890 176.117 0.080 0.000 1.155 273 I CA -2.128 59.199 61.300 0.044 0.000 0.977 273 I CB 1.495 39.517 38.000 0.037 0.000 1.248 273 I HN -0.120 nan 8.210 nan 0.000 0.453 274 K N 2.082 122.536 120.400 0.091 0.000 2.298 274 K HA 0.420 4.743 4.320 0.006 0.000 0.280 274 K C -1.203 175.527 176.600 0.217 0.000 1.032 274 K CA 0.166 56.529 56.287 0.126 0.000 0.958 274 K CB 0.500 33.050 32.500 0.084 0.000 0.978 274 K HN 0.513 nan 8.250 nan 0.000 0.472 275 F N 4.440 124.431 119.950 0.069 0.000 2.460 275 F HA 0.492 5.023 4.527 0.006 0.000 0.341 275 F C -1.640 174.245 175.800 0.142 0.000 1.130 275 F CA -1.495 56.549 58.000 0.073 0.000 0.962 275 F CB 0.682 39.696 39.000 0.023 0.000 1.171 275 F HN 0.436 nan 8.300 nan 0.000 0.436 276 F N 6.857 126.437 119.950 -0.615 0.000 2.547 276 F HA 0.758 5.288 4.527 0.006 0.000 0.316 276 F C -1.877 173.525 175.800 -0.664 0.000 1.121 276 F CA -1.000 56.687 58.000 -0.522 0.000 0.911 276 F CB 1.653 40.511 39.000 -0.237 0.000 1.179 276 F HN 0.195 nan 8.300 nan 0.000 0.443 277 V N 7.497 126.561 119.914 -1.417 0.000 2.448 277 V HA 0.492 4.616 4.120 0.006 0.000 0.295 277 V C -2.108 173.058 176.094 -1.547 0.000 1.025 277 V CA -1.679 59.932 62.300 -1.149 0.000 0.859 277 V CB 1.448 32.880 31.823 -0.652 0.000 0.988 277 V HN 0.668 nan 8.190 nan 0.000 0.431 278 P HA 0.341 nan 4.420 nan 0.000 0.274 278 P C -2.801 174.187 177.300 -0.519 0.000 1.256 278 P CA -1.854 60.708 63.100 -0.897 0.000 0.795 278 P CB -0.185 31.281 31.700 -0.390 0.000 1.038 279 P HA -0.043 nan 4.420 nan 0.000 0.265 279 P C 0.829 178.085 177.300 -0.072 0.000 1.187 279 P CA 0.220 63.215 63.100 -0.174 0.000 0.766 279 P CB -0.071 31.571 31.700 -0.097 0.000 0.820 280 Y N 2.939 123.163 120.300 -0.126 0.000 2.173 280 Y HA -0.347 4.207 4.550 0.007 0.000 0.282 280 Y C 1.440 177.297 175.900 -0.071 0.000 1.192 280 Y CA 1.989 60.028 58.100 -0.102 0.000 1.176 280 Y CB -0.425 37.975 38.460 -0.101 0.000 0.969 280 Y HN 0.307 nan 8.280 nan 0.000 0.519 281 D N 0.013 120.320 120.400 -0.155 0.000 2.350 281 D HA -0.059 4.585 4.640 0.006 0.000 0.216 281 D C 1.220 177.537 176.300 0.028 0.000 0.968 281 D CA 1.187 55.109 54.000 -0.131 0.000 0.894 281 D CB -0.049 40.836 40.800 0.141 0.000 0.909 281 D HN 0.466 nan 8.370 nan 0.000 0.520 282 L N -0.998 120.216 121.223 -0.015 0.000 2.808 282 L HA 0.224 4.568 4.340 0.006 0.000 0.246 282 L C 1.494 178.346 176.870 -0.030 0.000 1.153 282 L CA -0.186 54.665 54.840 0.017 0.000 0.956 282 L CB 0.688 42.802 42.059 0.091 0.000 1.270 282 L HN 0.077 nan 8.230 nan 0.000 0.528 283 C N 0.241 119.483 119.300 -0.097 0.000 2.543 283 C HA 0.118 4.582 4.460 0.006 0.000 0.289 283 C C 1.922 176.919 174.990 0.013 0.000 1.368 283 C CA -0.080 58.903 59.018 -0.059 0.000 1.778 283 C CB -0.011 27.672 27.740 -0.094 0.000 2.155 283 C HN 0.514 nan 8.230 nan 0.000 0.529 284 R N 1.582 121.973 120.500 -0.182 0.000 2.738 284 R HA 0.251 4.595 4.340 0.006 0.000 0.275 284 R C -0.807 175.555 176.300 0.103 0.000 1.121 284 R CA -0.060 55.983 56.100 -0.095 0.000 1.207 284 R CB -0.091 29.952 30.300 -0.428 0.000 1.141 284 R HN 0.198 nan 8.270 nan 0.000 0.571 285 D N 1.352 121.875 120.400 0.205 0.000 2.434 285 D HA 0.040 4.684 4.640 0.006 0.000 0.252 285 D C -0.373 176.084 176.300 0.262 0.000 1.185 285 D CA 0.633 54.790 54.000 0.261 0.000 0.886 285 D CB 0.112 41.120 40.800 0.347 0.000 1.148 285 D HN 0.621 nan 8.370 nan 0.000 0.483 286 N N -0.149 118.645 118.700 0.157 0.000 2.708 286 N HA 0.267 5.010 4.740 0.006 0.000 0.257 286 N C 0.573 176.058 175.510 -0.042 0.000 1.373 286 N CA -0.898 52.256 53.050 0.173 0.000 0.843 286 N CB 1.183 39.864 38.487 0.324 0.000 1.503 286 N HN 0.230 nan 8.380 nan 0.000 0.504 287 G N -0.346 108.372 108.800 -0.138 0.000 2.551 287 G HA2 0.098 4.062 3.960 0.006 0.000 0.216 287 G HA3 0.098 4.062 3.960 0.006 0.000 0.216 287 G C 1.303 176.138 174.900 -0.109 0.000 1.137 287 G CA 0.812 45.838 45.100 -0.123 0.000 0.798 287 G HN 0.762 nan 8.290 nan 0.000 0.536 288 A N 1.739 124.494 122.820 -0.109 0.000 1.933 288 A HA -0.050 4.274 4.320 0.006 0.000 0.218 288 A C 2.399 179.965 177.584 -0.030 0.000 1.175 288 A CA 1.962 53.961 52.037 -0.063 0.000 0.628 288 A CB -0.456 18.516 19.000 -0.046 0.000 0.814 288 A HN 0.561 nan 8.150 nan 0.000 0.444 289 M N -1.405 118.155 119.600 -0.066 0.000 2.229 289 M HA -0.039 4.445 4.480 0.006 0.000 0.264 289 M C 1.612 177.870 176.300 -0.071 0.000 1.063 289 M CA 1.616 56.870 55.300 -0.076 0.000 1.114 289 M CB -0.504 31.971 32.600 -0.209 0.000 1.387 289 M HN 0.164 nan 8.290 nan 0.000 0.420 290 I N 1.740 122.246 120.570 -0.106 0.000 2.233 290 I HA -0.107 4.067 4.170 0.006 0.000 0.243 290 I C 2.983 179.038 176.117 -0.103 0.000 1.093 290 I CA 1.528 62.760 61.300 -0.114 0.000 1.380 290 I CB -1.664 36.279 38.000 -0.096 0.000 1.067 290 I HN 0.425 nan 8.210 nan 0.000 0.413 291 A N 0.124 122.900 122.820 -0.073 0.000 1.933 291 A HA -0.276 4.047 4.320 0.006 0.000 0.218 291 A C 2.367 179.910 177.584 -0.068 0.000 1.175 291 A CA 1.550 53.542 52.037 -0.076 0.000 0.628 291 A CB -1.038 17.927 19.000 -0.058 0.000 0.814 291 A HN 0.483 nan 8.150 nan 0.000 0.444 292 Y N 1.042 121.263 120.300 -0.132 0.000 2.109 292 Y HA -0.156 4.398 4.550 0.006 0.000 0.285 292 Y C 2.686 178.490 175.900 -0.160 0.000 1.131 292 Y CA 2.402 60.428 58.100 -0.124 0.000 1.121 292 Y CB -0.728 37.675 38.460 -0.096 0.000 0.987 292 Y HN 0.291 nan 8.280 nan 0.000 0.495 293 T N 0.066 114.537 114.554 -0.139 0.000 2.684 293 T HA -0.191 4.162 4.350 0.006 0.000 0.267 293 T C 2.046 176.452 174.700 -0.490 0.000 1.036 293 T CA 1.598 63.517 62.100 -0.302 0.000 1.148 293 T CB -1.245 67.550 68.868 -0.122 0.000 0.863 293 T HN 0.620 nan 8.240 nan 0.000 0.436 294 G N 1.435 110.032 108.800 -0.339 0.000 2.505 294 G HA2 -0.219 3.745 3.960 0.006 0.000 0.220 294 G HA3 -0.219 3.745 3.960 0.006 0.000 0.220 294 G C 1.522 176.235 174.900 -0.311 0.000 1.145 294 G CA 1.103 46.010 45.100 -0.321 0.000 0.761 294 G HN 0.434 nan 8.290 nan 0.000 0.571 295 L N 0.530 121.568 121.223 -0.308 0.000 2.056 295 L HA 0.089 4.433 4.340 0.006 0.000 0.207 295 L C 2.908 179.599 176.870 -0.298 0.000 1.078 295 L CA 1.441 56.140 54.840 -0.236 0.000 0.749 295 L CB -0.370 41.557 42.059 -0.219 0.000 0.901 295 L HN 0.040 nan 8.230 nan 0.000 0.433 296 R N -0.578 119.600 120.500 -0.538 0.000 2.083 296 R HA -0.174 4.170 4.340 0.006 0.000 0.237 296 R C 2.186 178.142 176.300 -0.574 0.000 1.137 296 R CA 2.086 57.845 56.100 -0.568 0.000 0.951 296 R CB -1.027 28.806 30.300 -0.778 0.000 0.851 296 R HN 0.450 nan 8.270 nan 0.000 0.434 297 M N -0.430 118.665 119.600 -0.841 0.000 2.073 297 M HA -0.251 4.233 4.480 0.006 0.000 0.258 297 M C 2.311 178.509 176.300 -0.170 0.000 1.070 297 M CA 1.889 56.820 55.300 -0.614 0.000 1.103 297 M CB -0.599 31.644 32.600 -0.596 0.000 1.321 297 M HN 0.065 nan 8.290 nan 0.000 0.405 298 Y N 1.046 121.206 120.300 -0.234 0.000 2.145 298 Y HA -0.236 4.317 4.550 0.006 0.000 0.286 298 Y C 2.175 178.028 175.900 -0.079 0.000 1.145 298 Y CA 1.798 59.827 58.100 -0.118 0.000 1.148 298 Y CB -0.300 38.087 38.460 -0.122 0.000 0.981 298 Y HN 0.055 nan 8.280 nan 0.000 0.507 299 K N -0.235 120.052 120.400 -0.189 0.000 2.218 299 K HA -0.125 4.199 4.320 0.006 0.000 0.205 299 K C 1.697 178.193 176.600 -0.174 0.000 1.046 299 K CA 1.000 57.159 56.287 -0.213 0.000 0.933 299 K CB -0.287 32.150 32.500 -0.105 0.000 0.728 299 K HN 0.395 nan 8.250 nan 0.000 0.454 300 A N -0.275 122.483 122.820 -0.102 0.000 2.337 300 A HA 0.302 4.625 4.320 0.006 0.000 0.227 300 A C 1.116 178.687 177.584 -0.020 0.000 1.259 300 A CA 0.526 52.563 52.037 -0.001 0.000 0.870 300 A CB -0.094 19.003 19.000 0.161 0.000 0.927 300 A HN 0.364 nan 8.150 nan 0.000 0.497 301 G N -0.713 108.008 108.800 -0.131 0.000 2.157 301 G HA2 -0.203 3.761 3.960 0.006 0.000 0.239 301 G HA3 -0.203 3.761 3.960 0.006 0.000 0.239 301 G C 0.077 174.976 174.900 -0.002 0.000 0.982 301 G CA 0.112 45.149 45.100 -0.105 0.000 0.650 301 G HN 0.446 nan 8.290 nan 0.000 0.527 302 I N 1.822 122.426 120.570 0.058 0.000 2.396 302 I HA 0.496 4.670 4.170 0.006 0.000 0.289 302 I C 0.457 176.738 176.117 0.274 0.000 1.056 302 I CA 0.116 61.527 61.300 0.185 0.000 1.365 302 I CB 1.560 39.703 38.000 0.239 0.000 1.407 302 I HN 0.125 nan 8.210 nan 0.000 0.509 303 S N 6.792 122.680 115.700 0.314 0.000 2.619 303 S HA 0.528 5.002 4.470 0.006 0.000 0.280 303 S C -0.760 174.090 174.600 0.417 0.000 1.150 303 S CA -0.563 57.857 58.200 0.367 0.000 0.978 303 S CB 0.556 63.941 63.200 0.308 0.000 1.041 303 S HN 0.251 nan 8.310 nan 0.000 0.485 304 F N 3.837 123.852 119.950 0.109 0.000 2.412 304 F HA 0.488 5.018 4.527 0.005 0.000 0.348 304 F C 1.329 177.178 175.800 0.083 0.000 1.102 304 F CA -0.786 57.275 58.000 0.100 0.000 1.196 304 F CB 0.796 39.874 39.000 0.129 0.000 1.144 304 F HN 0.493 nan 8.300 nan 0.000 0.541 305 R N 3.608 124.210 120.500 0.169 0.000 2.582 305 R HA 0.197 4.541 4.340 0.006 0.000 0.271 305 R C 1.264 177.646 176.300 0.137 0.000 1.078 305 R CA -0.828 55.341 56.100 0.114 0.000 1.127 305 R CB 0.680 31.009 30.300 0.047 0.000 1.038 305 R HN 0.630 nan 8.270 nan 0.000 0.500 306 L N 2.376 123.661 121.223 0.104 0.000 2.051 306 L HA -0.293 4.051 4.340 0.006 0.000 0.214 306 L C 2.570 179.488 176.870 0.080 0.000 1.076 306 L CA 2.136 57.029 54.840 0.088 0.000 0.758 306 L CB -0.871 41.217 42.059 0.047 0.000 0.890 306 L HN 0.835 nan 8.230 nan 0.000 0.433 307 E N 0.382 120.613 120.200 0.051 0.000 2.171 307 E HA -0.270 4.084 4.350 0.006 0.000 0.197 307 E C 1.225 177.846 176.600 0.035 0.000 0.997 307 E CA 1.653 58.072 56.400 0.031 0.000 0.810 307 E CB -0.295 29.412 29.700 0.010 0.000 0.738 307 E HN 0.609 nan 8.360 nan 0.000 0.467 308 E N 0.533 120.758 120.200 0.042 0.000 2.465 308 E HA -0.000 4.354 4.350 0.006 0.000 0.191 308 E C 0.717 177.443 176.600 0.209 0.000 1.053 308 E CA 0.833 57.228 56.400 -0.009 0.000 0.869 308 E CB 0.475 30.023 29.700 -0.253 0.000 0.977 308 E HN 0.431 nan 8.360 nan 0.000 0.483 309 T N -1.463 113.266 114.554 0.291 0.000 3.176 309 T HA 0.213 4.567 4.350 0.006 0.000 0.263 309 T C 0.655 175.531 174.700 0.293 0.000 1.021 309 T CA -0.523 61.844 62.100 0.446 0.000 0.905 309 T CB -0.078 69.008 68.868 0.365 0.000 1.057 309 T HN -0.124 nan 8.240 nan 0.000 0.558 310 I N 3.605 124.277 120.570 0.170 0.000 2.815 310 I HA 0.078 4.251 4.170 0.006 0.000 0.291 310 I C 1.300 177.498 176.117 0.135 0.000 1.209 310 I CA -0.636 60.727 61.300 0.105 0.000 1.431 310 I CB 0.131 38.159 38.000 0.046 0.000 1.351 310 I HN 0.226 nan 8.210 nan 0.000 0.585 311 V N 4.370 124.358 119.914 0.124 0.000 2.872 311 V HA 0.158 4.282 4.120 0.006 0.000 0.307 311 V C 0.307 176.428 176.094 0.044 0.000 1.072 311 V CA -0.462 61.920 62.300 0.137 0.000 1.148 311 V CB 0.155 32.059 31.823 0.134 0.000 0.954 311 V HN 0.756 nan 8.190 nan 0.000 0.490 312 K N 3.984 124.391 120.400 0.011 0.000 2.562 312 K HA 0.267 4.591 4.320 0.006 0.000 0.206 312 K C 0.978 177.614 176.600 0.060 0.000 1.033 312 K CA -0.515 55.731 56.287 -0.068 0.000 1.029 312 K CB 1.352 33.606 32.500 -0.411 0.000 1.393 312 K HN 0.843 nan 8.250 nan 0.000 0.539 313 Q N 1.118 120.958 119.800 0.067 0.000 2.234 313 Q HA -0.167 4.177 4.340 0.006 0.000 0.206 313 Q C 0.201 176.268 176.000 0.111 0.000 0.980 313 Q CA 1.408 57.265 55.803 0.090 0.000 0.869 313 Q CB -0.216 28.561 28.738 0.066 0.000 0.912 313 Q HN 0.286 nan 8.270 nan 0.000 0.436 314 K N 0.196 120.660 120.400 0.107 0.000 2.861 314 K HA 0.277 4.601 4.320 0.006 0.000 0.210 314 K C -0.848 175.872 176.600 0.201 0.000 1.112 314 K CA -0.492 55.872 56.287 0.129 0.000 1.076 314 K CB 0.081 32.631 32.500 0.085 0.000 0.853 314 K HN 0.080 nan 8.250 nan 0.000 0.463 315 F N 2.832 122.825 119.950 0.071 0.000 2.569 315 F HA -0.064 4.468 4.527 0.009 0.000 0.395 315 F C 0.558 176.405 175.800 0.078 0.000 1.028 315 F CA -0.287 57.760 58.000 0.077 0.000 1.158 315 F CB 0.327 39.379 39.000 0.085 0.000 1.023 315 F HN 0.024 nan 8.300 nan 0.000 0.547 316 R N 4.250 125.018 120.500 0.447 0.000 2.357 316 R HA 0.092 4.436 4.340 0.006 0.000 0.296 316 R C 1.125 177.494 176.300 0.116 0.000 1.052 316 R CA -0.315 55.914 56.100 0.216 0.000 0.988 316 R CB 1.052 31.448 30.300 0.161 0.000 1.025 316 R HN 0.660 nan 8.270 nan 0.000 0.469 317 T N 1.072 115.643 114.554 0.029 0.000 2.833 317 T HA -0.138 4.216 4.350 0.006 0.000 0.269 317 T C 1.114 175.842 174.700 0.047 0.000 1.054 317 T CA 1.769 63.856 62.100 -0.022 0.000 1.135 317 T CB -0.163 68.714 68.868 0.014 0.000 0.869 317 T HN 0.680 nan 8.240 nan 0.000 0.466 318 D N 0.750 121.192 120.400 0.069 0.000 2.328 318 D HA 0.005 4.648 4.640 0.006 0.000 0.226 318 D C 1.329 177.682 176.300 0.088 0.000 1.066 318 D CA 0.187 54.227 54.000 0.066 0.000 0.861 318 D CB -0.141 40.677 40.800 0.030 0.000 0.912 318 D HN 0.359 nan 8.370 nan 0.000 0.521 319 E N -0.113 120.173 120.200 0.143 0.000 2.230 319 E HA 0.042 4.395 4.350 0.006 0.000 0.192 319 E C 0.158 176.883 176.600 0.209 0.000 0.987 319 E CA 0.253 56.772 56.400 0.197 0.000 0.841 319 E CB 0.795 30.695 29.700 0.334 0.000 0.783 319 E HN 0.104 nan 8.360 nan 0.000 0.481 320 V N 2.392 122.423 119.914 0.196 0.000 2.385 320 V HA 0.089 4.213 4.120 0.006 0.000 0.269 320 V C 0.007 176.179 176.094 0.129 0.000 1.043 320 V CA -0.288 62.141 62.300 0.215 0.000 0.906 320 V CB 1.114 33.071 31.823 0.223 0.000 0.995 320 V HN 0.094 nan 8.190 nan 0.000 0.467 321 E N 4.693 124.961 120.200 0.113 0.000 2.290 321 E HA 0.188 4.542 4.350 0.006 0.000 0.277 321 E C -0.361 176.188 176.600 -0.085 0.000 1.035 321 E CA -0.573 55.838 56.400 0.020 0.000 0.873 321 E CB 0.677 30.398 29.700 0.036 0.000 1.029 321 E HN 0.526 nan 8.360 nan 0.000 0.419 322 I N 7.585 127.974 120.570 -0.302 0.000 2.191 322 I HA -0.015 4.159 4.170 0.006 0.000 0.289 322 I C 1.159 176.912 176.117 -0.606 0.000 1.141 322 I CA 0.109 60.919 61.300 -0.816 0.000 1.430 322 I CB -0.267 37.265 38.000 -0.779 0.000 1.497 322 I HN 0.469 nan 8.210 nan 0.000 0.636 323 V N 1.331 121.068 119.914 -0.296 0.000 3.510 323 V HA -0.047 4.077 4.120 0.006 0.000 0.270 323 V C 1.256 177.392 176.094 0.071 0.000 1.201 323 V CA 0.415 62.698 62.300 -0.028 0.000 1.166 323 V CB -1.128 30.764 31.823 0.115 0.000 0.825 323 V HN 0.775 nan 8.190 nan 0.000 0.484 324 W N -0.693 120.644 121.300 0.063 0.000 3.132 324 W HA 0.463 5.126 4.660 0.005 0.000 0.364 324 W C 0.875 177.438 176.519 0.072 0.000 1.129 324 W CA -0.880 56.490 57.345 0.043 0.000 1.815 324 W CB -1.046 28.427 29.460 0.020 0.000 1.099 324 W HN 0.252 nan 8.180 nan 0.000 0.605 325 H N 0.000 118.924 119.070 -0.243 0.000 2.539 325 H HA 0.000 4.560 4.556 0.007 0.000 0.296 325 H CA 0.000 55.950 56.048 -0.163 0.000 1.023 325 H CB 0.000 29.600 29.762 -0.270 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496