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 2cz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVKSPGRV NLIGEHTDYT YGYVMPMAIN LYTKIEAEKH GEVILYSEHF DATA SEQUENCE GEERKFSLND LRKENSWIDY VKGIFWVLKE SDYEVGGIKG RVSGNLPLGA DATA SEQUENCE GLSSSASFEV GILETLDKLY NLKLDSLSKV LLAKKAENEF VGVPCGILDQ DATA SEQUENCE FAVVFGREGN VIFLDTHTLD YEYIPFPKDV SILVFYTGVR XXXXSSEYAE DATA SEQUENCE RKHIAEESLK ILGKGSSKEV REGELSKLPP LHRKFFGYIV RENARVLEVR DATA SEQUENCE DALKEGNVEE VGKILTTAHW DLAKNYEVSC KELDFFVERA LKLGAYGARL DATA SEQUENCE TGAGFGGSAI ALVDKEDAET IGEEILREYL KRFPWKARHF IVEPSDGVGI 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N -0.020 120.538 120.570 -0.020 0.000 2.957 2 I HA 0.746 4.914 4.170 -0.004 0.000 0.310 2 I C -1.175 174.933 176.117 -0.014 0.000 1.063 2 I CA -0.787 60.499 61.300 -0.024 0.000 1.033 2 I CB 2.521 40.500 38.000 -0.033 0.000 1.230 2 I HN 0.650 nan 8.210 nan 0.000 0.447 3 K N 3.003 123.390 120.400 -0.022 0.000 2.345 3 K HA 0.716 5.034 4.320 -0.004 0.000 0.255 3 K C -1.536 175.046 176.600 -0.030 0.000 0.934 3 K CA -0.787 55.487 56.287 -0.022 0.000 0.801 3 K CB 2.843 35.324 32.500 -0.032 0.000 1.137 3 K HN 0.462 nan 8.250 nan 0.000 0.424 4 V N 3.090 122.993 119.914 -0.019 0.000 2.604 4 V HA 0.364 4.482 4.120 -0.004 0.000 0.305 4 V C -0.733 175.344 176.094 -0.028 0.000 1.043 4 V CA -0.890 61.397 62.300 -0.023 0.000 0.888 4 V CB 1.935 33.757 31.823 -0.000 0.000 0.995 4 V HN 0.644 nan 8.190 nan 0.000 0.429 5 K N 2.331 122.697 120.400 -0.056 0.000 2.394 5 K HA 0.537 4.855 4.320 -0.004 0.000 0.260 5 K C -0.748 175.891 176.600 0.064 0.000 0.967 5 K CA -0.191 56.048 56.287 -0.081 0.000 0.855 5 K CB 1.833 34.123 32.500 -0.349 0.000 1.101 5 K HN 0.594 nan 8.250 nan 0.000 0.433 6 S N 4.632 120.431 115.700 0.165 0.000 2.474 6 S HA 0.425 4.893 4.470 -0.004 0.000 0.321 6 S C -2.380 172.350 174.600 0.217 0.000 1.080 6 S CA -1.846 56.452 58.200 0.162 0.000 1.106 6 S CB 0.684 63.941 63.200 0.096 0.000 0.984 6 S HN 0.355 nan 8.310 nan 0.000 0.464 7 P HA 0.293 nan 4.420 nan 0.000 0.274 7 P C 0.402 177.605 177.300 -0.163 0.000 1.246 7 P CA -0.188 62.819 63.100 -0.154 0.000 0.795 7 P CB 0.535 32.133 31.700 -0.169 0.000 1.006 8 G N 0.883 109.519 108.800 -0.273 0.000 2.531 8 G HA2 0.640 4.598 3.960 -0.004 0.000 0.281 8 G HA3 0.640 4.598 3.960 -0.004 0.000 0.281 8 G C -0.451 174.344 174.900 -0.175 0.000 1.382 8 G CA -0.636 44.337 45.100 -0.211 0.000 1.045 8 G HN 0.758 nan 8.290 nan 0.000 0.533 9 R N -2.852 117.558 120.500 -0.150 0.000 2.739 9 R HA 0.694 5.032 4.340 -0.004 0.000 0.271 9 R C -1.997 174.241 176.300 -0.104 0.000 1.010 9 R CA -0.767 55.270 56.100 -0.107 0.000 0.897 9 R CB 1.553 31.821 30.300 -0.052 0.000 1.236 9 R HN 0.483 nan 8.270 nan 0.000 0.466 10 V N 1.863 121.728 119.914 -0.081 0.000 2.638 10 V HA 0.449 4.567 4.120 -0.004 0.000 0.306 10 V C -1.135 174.941 176.094 -0.031 0.000 1.052 10 V CA -0.867 61.395 62.300 -0.064 0.000 0.885 10 V CB 2.028 33.804 31.823 -0.079 0.000 0.999 10 V HN 0.834 nan 8.190 nan 0.000 0.424 11 N N 2.862 121.554 118.700 -0.013 0.000 2.422 11 N HA 0.303 5.041 4.740 -0.004 0.000 0.266 11 N C 0.408 175.934 175.510 0.027 0.000 1.007 11 N CA -0.441 52.614 53.050 0.007 0.000 0.941 11 N CB 1.615 40.103 38.487 0.001 0.000 1.115 11 N HN 0.617 nan 8.380 nan 0.000 0.492 12 L N 4.337 125.588 121.223 0.046 0.000 2.072 12 L HA 0.440 4.778 4.340 -0.004 0.000 0.205 12 L C 0.164 177.080 176.870 0.077 0.000 1.079 12 L CA 1.363 56.249 54.840 0.076 0.000 0.752 12 L CB -0.173 41.956 42.059 0.115 0.000 0.906 12 L HN 0.707 nan 8.230 nan 0.000 0.436 13 I N -1.727 118.884 120.570 0.068 0.000 2.947 13 I HA 0.567 4.735 4.170 -0.004 0.000 0.301 13 I C -0.341 175.802 176.117 0.043 0.000 1.453 13 I CA 0.217 61.553 61.300 0.060 0.000 0.984 13 I CB 1.858 39.898 38.000 0.066 0.000 1.333 13 I HN 0.156 nan 8.210 nan 0.000 0.475 14 G N 3.637 112.452 108.800 0.024 0.000 2.683 14 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.234 14 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.234 14 G C -0.647 174.232 174.900 -0.034 0.000 1.135 14 G CA -0.129 44.965 45.100 -0.011 0.000 0.975 14 G HN 0.748 nan 8.290 nan 0.000 0.511 15 E N 0.349 120.553 120.200 0.006 0.000 2.216 15 E HA 0.637 4.985 4.350 -0.004 0.000 0.279 15 E C 1.162 177.772 176.600 0.017 0.000 0.997 15 E CA -0.465 55.936 56.400 0.002 0.000 0.817 15 E CB 0.326 30.073 29.700 0.080 0.000 1.096 15 E HN 0.388 nan 8.360 nan 0.000 0.393 16 H N 1.796 120.807 119.070 -0.098 0.000 2.791 16 H HA -0.160 4.394 4.556 -0.003 0.000 0.302 16 H C 0.464 175.416 175.328 -0.626 0.000 1.198 16 H CA 1.353 57.233 56.048 -0.280 0.000 1.145 16 H CB -1.661 27.913 29.762 -0.315 0.000 1.385 16 H HN 0.609 nan 8.280 nan 0.000 0.409 17 T N -4.114 110.166 114.554 -0.456 0.000 2.955 17 T HA -0.034 4.314 4.350 -0.004 0.000 0.251 17 T C 1.566 175.974 174.700 -0.486 0.000 1.002 17 T CA 0.420 62.229 62.100 -0.485 0.000 0.970 17 T CB 0.375 69.058 68.868 -0.309 0.000 1.091 17 T HN 0.246 nan 8.240 nan 0.000 0.495 18 D N 2.249 122.421 120.400 -0.378 0.000 2.219 18 D HA -0.171 4.467 4.640 -0.004 0.000 0.205 18 D C 1.644 177.744 176.300 -0.333 0.000 0.970 18 D CA 0.906 54.746 54.000 -0.267 0.000 0.851 18 D CB -0.910 39.821 40.800 -0.115 0.000 0.943 18 D HN 0.731 nan 8.370 nan 0.000 0.488 19 Y N 0.178 120.323 120.300 -0.259 0.000 2.529 19 Y HA 0.268 4.816 4.550 -0.004 0.000 0.290 19 Y C 1.372 176.993 175.900 -0.465 0.000 1.177 19 Y CA 0.594 58.486 58.100 -0.346 0.000 1.305 19 Y CB -0.698 37.665 38.460 -0.161 0.000 1.047 19 Y HN 0.045 nan 8.280 nan 0.000 0.522 20 T N -4.985 109.294 114.554 -0.458 0.000 3.182 20 T HA 0.166 4.514 4.350 -0.004 0.000 0.277 20 T C -0.555 173.991 174.700 -0.257 0.000 1.013 20 T CA -0.521 61.418 62.100 -0.269 0.000 0.900 20 T CB -1.073 67.707 68.868 -0.146 0.000 1.098 20 T HN 0.294 nan 8.240 nan 0.000 0.543 21 Y N 0.360 120.578 120.300 -0.137 0.000 3.234 21 Y HA -0.118 4.430 4.550 -0.003 0.000 0.207 21 Y C 1.171 176.895 175.900 -0.293 0.000 1.316 21 Y CA 0.163 58.161 58.100 -0.170 0.000 1.309 21 Y CB -2.001 36.364 38.460 -0.160 0.000 1.408 21 Y HN 0.605 nan 8.280 nan 0.000 0.544 22 G N -1.513 107.124 108.800 -0.271 0.000 2.641 22 G HA2 0.535 4.493 3.960 -0.004 0.000 0.239 22 G HA3 0.535 4.493 3.960 -0.004 0.000 0.239 22 G C -0.832 173.816 174.900 -0.420 0.000 1.402 22 G CA -0.960 43.892 45.100 -0.413 0.000 1.046 22 G HN 0.199 nan 8.290 nan 0.000 0.565 23 Y N -0.832 119.374 120.300 -0.156 0.000 2.334 23 Y HA 0.479 5.027 4.550 -0.004 0.000 0.328 23 Y C 0.627 176.413 175.900 -0.191 0.000 1.130 23 Y CA -0.658 57.320 58.100 -0.204 0.000 1.163 23 Y CB 1.979 40.391 38.460 -0.080 0.000 1.207 23 Y HN 0.370 nan 8.280 nan 0.000 0.471 24 V N 0.750 120.618 119.914 -0.077 0.000 3.078 24 V HA 0.626 4.744 4.120 -0.004 0.000 0.311 24 V C -0.804 175.259 176.094 -0.051 0.000 1.138 24 V CA -1.207 61.051 62.300 -0.070 0.000 1.007 24 V CB 2.382 34.138 31.823 -0.112 0.000 1.045 24 V HN 0.888 nan 8.190 nan 0.000 0.432 25 M N 4.161 123.773 119.600 0.019 0.000 2.400 25 M HA 0.474 4.951 4.480 -0.004 0.000 0.241 25 M C -3.025 173.315 176.300 0.067 0.000 1.158 25 M CA -1.280 54.067 55.300 0.077 0.000 0.613 25 M CB 1.875 34.568 32.600 0.155 0.000 1.615 25 M HN 0.707 nan 8.290 nan 0.000 0.371 26 P HA 0.590 nan 4.420 nan 0.000 0.284 26 P C -1.445 175.896 177.300 0.069 0.000 1.287 26 P CA -0.681 62.447 63.100 0.046 0.000 0.824 26 P CB 1.597 33.321 31.700 0.039 0.000 1.180 27 M N -1.443 118.176 119.600 0.031 0.000 2.520 27 M HA 0.778 5.256 4.480 -0.004 0.000 0.283 27 M C -1.317 174.977 176.300 -0.011 0.000 1.237 27 M CA -1.119 54.195 55.300 0.025 0.000 0.885 27 M CB 2.297 34.867 32.600 -0.050 0.000 1.727 27 M HN 0.215 nan 8.290 nan 0.000 0.468 28 A N 3.114 125.935 122.820 0.001 0.000 2.340 28 A HA 0.804 5.121 4.320 -0.004 0.000 0.268 28 A C -0.225 177.292 177.584 -0.111 0.000 1.100 28 A CA -0.801 51.208 52.037 -0.046 0.000 0.803 28 A CB 0.225 19.220 19.000 -0.009 0.000 1.043 28 A HN 0.957 nan 8.150 nan 0.000 0.488 29 I N -0.748 119.705 120.570 -0.194 0.000 2.910 29 I HA 0.485 4.652 4.170 -0.004 0.000 0.310 29 I C 0.053 175.928 176.117 -0.404 0.000 1.043 29 I CA -1.228 59.927 61.300 -0.243 0.000 1.053 29 I CB 2.013 39.871 38.000 -0.238 0.000 1.242 29 I HN 0.584 nan 8.210 nan 0.000 0.452 30 N N 4.645 123.153 118.700 -0.320 0.000 3.111 30 N HA 0.256 4.993 4.740 -0.004 0.000 0.302 30 N C -1.088 174.149 175.510 -0.456 0.000 1.317 30 N CA -0.042 52.786 53.050 -0.369 0.000 1.151 30 N CB -0.181 38.302 38.487 -0.006 0.000 1.456 30 N HN 0.665 nan 8.380 nan 0.000 0.547 31 L N 1.146 121.900 121.223 -0.782 0.000 2.436 31 L HA 0.485 4.823 4.340 -0.004 0.000 0.268 31 L C -1.222 175.243 176.870 -0.675 0.000 0.974 31 L CA -0.961 53.585 54.840 -0.490 0.000 0.826 31 L CB 1.308 43.125 42.059 -0.404 0.000 1.291 31 L HN 0.046 nan 8.230 nan 0.000 0.406 32 Y N -0.007 120.232 120.300 -0.102 0.000 2.634 32 Y HA 0.540 5.088 4.550 -0.004 0.000 0.340 32 Y C 0.126 175.973 175.900 -0.087 0.000 1.058 32 Y CA -1.002 57.048 58.100 -0.084 0.000 1.081 32 Y CB 2.167 40.593 38.460 -0.056 0.000 1.295 32 Y HN 0.288 nan 8.280 nan 0.000 0.487 33 T N 2.281 116.909 114.554 0.124 0.000 2.758 33 T HA 0.420 4.768 4.350 -0.004 0.000 0.285 33 T C -0.700 174.053 174.700 0.088 0.000 0.981 33 T CA -0.987 61.141 62.100 0.045 0.000 0.965 33 T CB 0.252 69.146 68.868 0.043 0.000 0.927 33 T HN 0.323 nan 8.240 nan 0.000 0.448 34 K N 3.164 123.593 120.400 0.048 0.000 2.182 34 K HA 0.662 4.980 4.320 -0.004 0.000 0.262 34 K C -0.712 175.921 176.600 0.055 0.000 0.957 34 K CA -0.639 55.669 56.287 0.035 0.000 0.842 34 K CB 1.758 34.260 32.500 0.003 0.000 1.099 34 K HN 0.495 nan 8.250 nan 0.000 0.438 35 I N 1.841 122.449 120.570 0.062 0.000 2.499 35 I HA 0.207 4.375 4.170 -0.004 0.000 0.288 35 I C -0.656 175.495 176.117 0.057 0.000 1.048 35 I CA -0.575 60.779 61.300 0.090 0.000 1.062 35 I CB 2.063 40.142 38.000 0.130 0.000 1.238 35 I HN 0.612 nan 8.210 nan 0.000 0.426 36 E N 6.081 126.317 120.200 0.060 0.000 2.165 36 E HA 0.803 5.151 4.350 -0.004 0.000 0.266 36 E C -1.537 175.095 176.600 0.053 0.000 0.889 36 E CA -0.501 55.922 56.400 0.039 0.000 0.756 36 E CB 1.813 31.529 29.700 0.027 0.000 1.131 36 E HN 0.770 nan 8.360 nan 0.000 0.411 37 A N 4.058 126.904 122.820 0.042 0.000 2.610 37 A HA 0.604 4.922 4.320 -0.004 0.000 0.291 37 A C -1.411 176.191 177.584 0.030 0.000 1.086 37 A CA -0.825 51.243 52.037 0.052 0.000 0.677 37 A CB 1.516 20.566 19.000 0.082 0.000 1.278 37 A HN 0.735 nan 8.150 nan 0.000 0.414 38 E N 0.498 120.723 120.200 0.042 0.000 2.433 38 E HA 0.535 4.883 4.350 -0.004 0.000 0.273 38 E C -1.095 175.538 176.600 0.055 0.000 0.950 38 E CA -1.070 55.343 56.400 0.022 0.000 0.796 38 E CB 1.288 31.004 29.700 0.027 0.000 1.330 38 E HN 0.493 nan 8.360 nan 0.000 0.455 39 K N 0.638 121.045 120.400 0.011 0.000 2.380 39 K HA 0.144 4.462 4.320 -0.004 0.000 0.267 39 K C -0.247 176.455 176.600 0.170 0.000 0.990 39 K CA 0.179 56.507 56.287 0.067 0.000 0.946 39 K CB 0.320 32.800 32.500 -0.034 0.000 0.937 39 K HN 0.416 nan 8.250 nan 0.000 0.491 40 H N -0.967 118.159 119.070 0.093 0.000 3.014 40 H HA 0.109 4.663 4.556 -0.004 0.000 0.337 40 H C 0.507 175.863 175.328 0.046 0.000 1.320 40 H CA -0.072 56.005 56.048 0.048 0.000 1.128 40 H CB 1.946 31.720 29.762 0.020 0.000 1.862 40 H HN 0.686 nan 8.280 nan 0.000 0.536 41 G N 0.828 109.475 108.800 -0.254 0.000 2.422 41 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.218 41 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.218 41 G C 0.300 175.225 174.900 0.041 0.000 1.140 41 G CA 0.881 45.930 45.100 -0.084 0.000 0.775 41 G HN 0.692 nan 8.290 nan 0.000 0.545 42 E N -1.361 118.972 120.200 0.222 0.000 2.449 42 E HA 0.602 4.950 4.350 -0.004 0.000 0.254 42 E C -1.624 174.881 176.600 -0.158 0.000 0.907 42 E CA -0.979 55.411 56.400 -0.017 0.000 0.840 42 E CB 1.633 31.313 29.700 -0.035 0.000 1.459 42 E HN -0.144 nan 8.360 nan 0.000 0.407 43 V N 1.475 121.069 119.914 -0.532 0.000 2.334 43 V HA 0.389 4.507 4.120 -0.004 0.000 0.281 43 V C -0.445 175.359 176.094 -0.483 0.000 1.016 43 V CA -0.448 61.446 62.300 -0.677 0.000 0.832 43 V CB 0.448 31.338 31.823 -1.554 0.000 0.999 43 V HN 0.460 nan 8.190 nan 0.000 0.439 44 I N 6.533 126.942 120.570 -0.269 0.000 2.447 44 I HA 0.539 4.707 4.170 -0.004 0.000 0.287 44 I C -0.881 175.244 176.117 0.014 0.000 1.023 44 I CA -0.358 60.855 61.300 -0.146 0.000 1.083 44 I CB 1.875 39.733 38.000 -0.236 0.000 1.245 44 I HN 0.361 nan 8.210 nan 0.000 0.434 45 L N 6.259 127.579 121.223 0.161 0.000 2.436 45 L HA 0.443 4.781 4.340 -0.004 0.000 0.268 45 L C -1.301 175.819 176.870 0.417 0.000 0.974 45 L CA -0.814 54.215 54.840 0.315 0.000 0.826 45 L CB 2.539 44.880 42.059 0.470 0.000 1.291 45 L HN 0.442 nan 8.230 nan 0.000 0.406 46 Y N 2.215 122.640 120.300 0.208 0.000 2.328 46 Y HA 0.409 4.956 4.550 -0.004 0.000 0.337 46 Y C 0.200 176.139 175.900 0.065 0.000 1.008 46 Y CA -0.168 58.032 58.100 0.166 0.000 1.129 46 Y CB 1.827 40.341 38.460 0.090 0.000 1.185 46 Y HN 0.517 nan 8.280 nan 0.000 0.476 47 S N 4.611 120.010 115.700 -0.502 0.000 2.422 47 S HA 0.145 4.613 4.470 -0.004 0.000 0.298 47 S C 0.894 175.219 174.600 -0.459 0.000 1.118 47 S CA -0.631 57.228 58.200 -0.570 0.000 1.083 47 S CB 0.854 63.426 63.200 -1.048 0.000 0.971 47 S HN 0.903 nan 8.310 nan 0.000 0.478 48 E N 3.645 123.741 120.200 -0.173 0.000 2.106 48 E HA -0.192 4.156 4.350 -0.004 0.000 0.192 48 E C 1.562 178.088 176.600 -0.122 0.000 0.984 48 E CA 1.726 58.105 56.400 -0.036 0.000 0.806 48 E CB -0.403 29.308 29.700 0.018 0.000 0.750 48 E HN 0.886 nan 8.360 nan 0.000 0.458 49 H N -0.694 118.212 119.070 -0.272 0.000 2.299 49 H HA -0.108 4.446 4.556 -0.003 0.000 0.302 49 H C 1.412 176.492 175.328 -0.414 0.000 1.078 49 H CA 1.835 57.662 56.048 -0.368 0.000 1.323 49 H CB -0.399 29.049 29.762 -0.523 0.000 1.381 49 H HN 0.287 nan 8.280 nan 0.000 0.498 50 F N 0.318 120.181 119.950 -0.146 0.000 2.661 50 F HA 0.150 4.675 4.527 -0.004 0.000 0.298 50 F C 1.866 177.583 175.800 -0.138 0.000 1.137 50 F CA 0.745 58.686 58.000 -0.099 0.000 1.454 50 F CB -0.160 38.776 39.000 -0.107 0.000 1.103 50 F HN 0.347 nan 8.300 nan 0.000 0.577 51 G N 1.676 110.415 108.800 -0.102 0.000 2.338 51 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.296 51 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.296 51 G C -0.167 174.661 174.900 -0.120 0.000 1.040 51 G CA 0.674 45.718 45.100 -0.093 0.000 1.004 51 G HN 0.556 nan 8.290 nan 0.000 0.509 52 E N -1.596 118.351 120.200 -0.422 0.000 2.423 52 E HA 0.641 4.989 4.350 -0.004 0.000 0.280 52 E C -0.861 175.627 176.600 -0.187 0.000 1.030 52 E CA -1.222 55.095 56.400 -0.138 0.000 0.812 52 E CB 1.298 31.075 29.700 0.128 0.000 1.313 52 E HN 0.189 nan 8.360 nan 0.000 0.456 53 E N 1.480 121.767 120.200 0.146 0.000 2.191 53 E HA 0.406 4.754 4.350 -0.004 0.000 0.278 53 E C -0.981 175.742 176.600 0.205 0.000 0.972 53 E CA -0.719 55.839 56.400 0.265 0.000 0.804 53 E CB 1.277 31.166 29.700 0.315 0.000 1.110 53 E HN 0.414 nan 8.360 nan 0.000 0.394 54 R N 2.856 123.471 120.500 0.191 0.000 2.686 54 R HA 0.419 4.757 4.340 -0.004 0.000 0.283 54 R C -0.902 175.393 176.300 -0.008 0.000 0.978 54 R CA -0.821 55.248 56.100 -0.052 0.000 0.897 54 R CB 2.131 32.116 30.300 -0.526 0.000 1.192 54 R HN 0.605 nan 8.270 nan 0.000 0.457 55 K N 1.520 121.916 120.400 -0.007 0.000 2.509 55 K HA 0.652 4.970 4.320 -0.004 0.000 0.266 55 K C -1.297 175.360 176.600 0.096 0.000 0.987 55 K CA -0.889 55.387 56.287 -0.019 0.000 0.868 55 K CB 2.002 34.466 32.500 -0.060 0.000 1.421 55 K HN 0.436 nan 8.250 nan 0.000 0.444 56 F N -2.478 117.396 119.950 -0.125 0.000 2.678 56 F HA 0.451 4.975 4.527 -0.004 0.000 0.308 56 F C -0.702 175.020 175.800 -0.129 0.000 1.118 56 F CA -1.103 56.820 58.000 -0.129 0.000 0.959 56 F CB 1.470 40.375 39.000 -0.157 0.000 1.305 56 F HN 0.539 nan 8.300 nan 0.000 0.443 57 S N 2.131 117.873 115.700 0.070 0.000 2.562 57 S HA 0.170 4.638 4.470 -0.004 0.000 0.281 57 S C 1.118 175.726 174.600 0.013 0.000 1.333 57 S CA -0.449 57.745 58.200 -0.010 0.000 1.052 57 S CB 0.764 63.980 63.200 0.027 0.000 0.884 57 S HN 0.903 nan 8.310 nan 0.000 0.506 58 L N 4.706 125.867 121.223 -0.103 0.000 2.064 58 L HA -0.156 4.182 4.340 -0.004 0.000 0.216 58 L C 1.854 178.743 176.870 0.031 0.000 1.077 58 L CA 2.001 56.774 54.840 -0.112 0.000 0.766 58 L CB -0.698 41.315 42.059 -0.076 0.000 0.890 58 L HN 0.754 nan 8.230 nan 0.000 0.435 59 N N -0.743 117.988 118.700 0.052 0.000 2.270 59 N HA -0.041 4.696 4.740 -0.004 0.000 0.198 59 N C -0.219 175.340 175.510 0.082 0.000 1.117 59 N CA 0.167 53.260 53.050 0.071 0.000 0.845 59 N CB -0.049 38.467 38.487 0.049 0.000 0.980 59 N HN 0.367 nan 8.380 nan 0.000 0.486 60 D N 1.075 121.539 120.400 0.107 0.000 2.500 60 D HA 0.115 4.753 4.640 -0.004 0.000 0.219 60 D C 0.341 176.641 176.300 -0.000 0.000 1.137 60 D CA -0.244 53.798 54.000 0.071 0.000 0.946 60 D CB -0.022 40.831 40.800 0.088 0.000 1.022 60 D HN 0.102 nan 8.370 nan 0.000 0.518 61 L N 2.945 124.173 121.223 0.008 0.000 2.928 61 L HA 0.312 4.650 4.340 -0.004 0.000 0.246 61 L C 0.895 177.808 176.870 0.071 0.000 1.239 61 L CA -0.375 54.446 54.840 -0.032 0.000 1.035 61 L CB -0.031 42.092 42.059 0.108 0.000 1.360 61 L HN -0.011 nan 8.230 nan 0.000 0.529 62 R N 1.175 121.664 120.500 -0.018 0.000 2.491 62 R HA 0.204 4.541 4.340 -0.004 0.000 0.283 62 R C 0.080 176.325 176.300 -0.092 0.000 1.072 62 R CA -0.307 55.765 56.100 -0.046 0.000 1.048 62 R CB 0.799 31.062 30.300 -0.061 0.000 0.983 62 R HN 0.111 nan 8.270 nan 0.000 0.450 63 K N 2.441 122.739 120.400 -0.170 0.000 2.412 63 K HA -0.048 4.270 4.320 -0.004 0.000 0.281 63 K C 0.304 176.790 176.600 -0.189 0.000 1.027 63 K CA 0.450 56.600 56.287 -0.228 0.000 0.989 63 K CB 0.674 32.944 32.500 -0.383 0.000 0.935 63 K HN 0.625 nan 8.250 nan 0.000 0.475 64 E N 1.598 121.683 120.200 -0.192 0.000 2.562 64 E HA 0.017 4.365 4.350 -0.004 0.000 0.214 64 E C -0.718 175.779 176.600 -0.172 0.000 0.979 64 E CA -0.192 56.103 56.400 -0.176 0.000 1.002 64 E CB 0.288 29.872 29.700 -0.194 0.000 1.048 64 E HN 0.554 nan 8.360 nan 0.000 0.488 65 N N 1.823 120.413 118.700 -0.185 0.000 2.727 65 N HA -0.145 4.592 4.740 -0.004 0.000 0.251 65 N C -0.881 174.542 175.510 -0.144 0.000 1.040 65 N CA 1.441 54.395 53.050 -0.160 0.000 0.712 65 N CB -1.344 37.068 38.487 -0.125 0.000 0.912 65 N HN 0.355 nan 8.380 nan 0.000 0.545 66 S N -1.227 114.359 115.700 -0.189 0.000 2.688 66 S HA 0.535 5.003 4.470 -0.004 0.000 0.275 66 S C 1.093 175.587 174.600 -0.176 0.000 1.175 66 S CA -0.601 57.473 58.200 -0.210 0.000 0.818 66 S CB 0.935 63.919 63.200 -0.359 0.000 1.157 66 S HN 0.340 nan 8.310 nan 0.000 0.482 67 W N 0.239 121.446 121.300 -0.154 0.000 2.387 67 W HA -0.030 4.627 4.660 -0.004 0.000 0.272 67 W C 1.077 177.726 176.519 0.217 0.000 1.224 67 W CA 0.662 58.051 57.345 0.074 0.000 1.210 67 W CB -0.853 28.487 29.460 -0.200 0.000 1.125 67 W HN 0.568 nan 8.180 nan 0.000 0.572 68 I N 2.685 122.926 120.570 -0.549 0.000 2.567 68 I HA -0.237 3.930 4.170 -0.004 0.000 0.257 68 I C 1.630 177.654 176.117 -0.156 0.000 1.184 68 I CA 1.515 62.559 61.300 -0.426 0.000 1.451 68 I CB -0.635 36.981 38.000 -0.639 0.000 1.089 68 I HN -0.222 nan 8.210 nan 0.000 0.441 69 D N -0.544 119.753 120.400 -0.171 0.000 2.218 69 D HA -0.213 4.425 4.640 -0.004 0.000 0.204 69 D C 1.987 178.236 176.300 -0.085 0.000 0.976 69 D CA 1.390 55.310 54.000 -0.132 0.000 0.853 69 D CB -0.261 40.412 40.800 -0.213 0.000 0.939 69 D HN 0.450 nan 8.370 nan 0.000 0.481 70 Y N 0.192 120.559 120.300 0.112 0.000 2.293 70 Y HA -0.127 4.420 4.550 -0.004 0.000 0.291 70 Y C 2.461 178.302 175.900 -0.097 0.000 1.137 70 Y CA 0.352 58.488 58.100 0.060 0.000 1.202 70 Y CB -0.153 38.416 38.460 0.181 0.000 0.990 70 Y HN -0.145 nan 8.280 nan 0.000 0.537 71 V N 0.100 120.064 119.914 0.083 0.000 2.323 71 V HA -0.246 3.871 4.120 -0.004 0.000 0.244 71 V C 2.037 178.229 176.094 0.162 0.000 1.041 71 V CA 1.674 64.045 62.300 0.118 0.000 1.025 71 V CB -0.492 31.536 31.823 0.342 0.000 0.656 71 V HN 0.317 nan 8.190 nan 0.000 0.451 72 K N 0.566 120.872 120.400 -0.157 0.000 2.103 72 K HA -0.129 4.189 4.320 -0.004 0.000 0.207 72 K C 2.254 178.449 176.600 -0.676 0.000 1.048 72 K CA 1.484 57.488 56.287 -0.472 0.000 0.930 72 K CB -0.660 31.423 32.500 -0.696 0.000 0.716 72 K HN 0.559 nan 8.250 nan 0.000 0.444 73 G N 1.750 110.077 108.800 -0.788 0.000 2.442 73 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.219 73 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.219 73 G C 1.432 176.227 174.900 -0.174 0.000 1.141 73 G CA 0.511 45.138 45.100 -0.788 0.000 0.763 73 G HN 0.071 nan 8.290 nan 0.000 0.554 74 I N 0.059 120.578 120.570 -0.086 0.000 2.252 74 I HA 0.006 4.174 4.170 -0.004 0.000 0.245 74 I C 2.490 178.534 176.117 -0.122 0.000 1.102 74 I CA 0.694 61.941 61.300 -0.089 0.000 1.385 74 I CB -1.161 36.745 38.000 -0.157 0.000 1.064 74 I HN 0.087 nan 8.210 nan 0.000 0.414 75 F N -0.351 119.556 119.950 -0.072 0.000 2.171 75 F HA -0.242 4.283 4.527 -0.003 0.000 0.300 75 F C 2.494 178.267 175.800 -0.044 0.000 1.090 75 F CA 1.549 59.529 58.000 -0.033 0.000 1.293 75 F CB -0.750 38.290 39.000 0.067 0.000 1.013 75 F HN 0.122 nan 8.300 nan 0.000 0.486 76 W N -0.131 121.103 121.300 -0.111 0.000 2.355 76 W HA -0.170 4.489 4.660 -0.001 0.000 0.309 76 W C 2.323 178.814 176.519 -0.047 0.000 1.206 76 W CA 1.632 58.901 57.345 -0.126 0.000 1.284 76 W CB -0.697 28.558 29.460 -0.342 0.000 1.145 76 W HN -0.178 nan 8.180 nan 0.000 0.502 77 V N 1.264 121.133 119.914 -0.075 0.000 2.515 77 V HA -0.232 3.886 4.120 -0.004 0.000 0.250 77 V C 2.164 178.105 176.094 -0.255 0.000 1.058 77 V CA 2.053 64.169 62.300 -0.306 0.000 1.064 77 V CB -0.507 31.336 31.823 0.032 0.000 0.675 77 V HN 0.283 nan 8.190 nan 0.000 0.461 78 L N -0.268 120.851 121.223 -0.173 0.000 2.056 78 L HA -0.164 4.174 4.340 -0.004 0.000 0.207 78 L C 2.554 179.410 176.870 -0.023 0.000 1.078 78 L CA 2.115 56.895 54.840 -0.101 0.000 0.749 78 L CB -0.563 41.370 42.059 -0.210 0.000 0.901 78 L HN 0.289 nan 8.230 nan 0.000 0.433 79 K N 0.312 120.643 120.400 -0.115 0.000 2.057 79 K HA -0.245 4.073 4.320 -0.004 0.000 0.206 79 K C 2.039 178.521 176.600 -0.197 0.000 1.050 79 K CA 1.480 57.702 56.287 -0.109 0.000 0.935 79 K CB 0.096 32.545 32.500 -0.085 0.000 0.715 79 K HN 0.035 nan 8.250 nan 0.000 0.439 80 E N 0.245 120.203 120.200 -0.404 0.000 2.204 80 E HA -0.055 4.293 4.350 -0.004 0.000 0.195 80 E C 0.723 177.173 176.600 -0.250 0.000 0.990 80 E CA 1.192 57.320 56.400 -0.453 0.000 0.821 80 E CB 0.117 29.256 29.700 -0.934 0.000 0.750 80 E HN 0.144 nan 8.360 nan 0.000 0.477 81 S N 0.367 115.975 115.700 -0.154 0.000 2.614 81 S HA 0.066 4.534 4.470 -0.004 0.000 0.230 81 S C -0.272 174.260 174.600 -0.114 0.000 0.952 81 S CA 0.469 58.642 58.200 -0.046 0.000 0.949 81 S CB -0.022 63.250 63.200 0.119 0.000 0.786 81 S HN 0.398 nan 8.310 nan 0.000 0.478 82 D N 0.365 120.683 120.400 -0.136 0.000 2.835 82 D HA -0.203 4.435 4.640 -0.004 0.000 0.230 82 D C -1.082 175.040 176.300 -0.297 0.000 1.130 82 D CA 0.731 54.610 54.000 -0.201 0.000 0.738 82 D CB -1.687 38.975 40.800 -0.229 0.000 1.090 82 D HN 0.485 nan 8.370 nan 0.000 0.433 83 Y N -0.048 120.192 120.300 -0.099 0.000 2.446 83 Y HA 0.543 5.092 4.550 -0.000 0.000 0.338 83 Y C 0.740 176.582 175.900 -0.098 0.000 1.055 83 Y CA -0.801 57.243 58.100 -0.093 0.000 1.101 83 Y CB 1.495 39.890 38.460 -0.108 0.000 1.221 83 Y HN -0.143 nan 8.280 nan 0.000 0.460 84 E N 3.209 123.451 120.200 0.070 0.000 2.114 84 E HA 0.443 4.791 4.350 -0.004 0.000 0.266 84 E C -1.162 175.383 176.600 -0.093 0.000 0.896 84 E CA -0.401 55.993 56.400 -0.010 0.000 0.750 84 E CB 1.679 31.370 29.700 -0.015 0.000 1.121 84 E HN 0.509 nan 8.360 nan 0.000 0.413 85 V N -0.114 119.684 119.914 -0.194 0.000 3.040 85 V HA 0.944 5.061 4.120 -0.004 0.000 0.312 85 V C 0.275 176.065 176.094 -0.506 0.000 1.115 85 V CA -0.791 61.173 62.300 -0.560 0.000 0.998 85 V CB 1.840 33.345 31.823 -0.529 0.000 1.042 85 V HN 0.539 nan 8.190 nan 0.000 0.433 86 G N 0.590 108.787 108.800 -1.007 0.000 2.642 86 G HA2 0.705 4.663 3.960 -0.004 0.000 0.291 86 G HA3 0.705 4.663 3.960 -0.004 0.000 0.291 86 G C 0.176 175.132 174.900 0.093 0.000 1.345 86 G CA -0.372 44.577 45.100 -0.252 0.000 1.043 86 G HN 1.366 nan 8.290 nan 0.000 0.528 87 G N -1.311 107.604 108.800 0.191 0.000 2.621 87 G HA2 0.554 4.512 3.960 -0.004 0.000 0.271 87 G HA3 0.554 4.512 3.960 -0.004 0.000 0.271 87 G C -0.269 174.830 174.900 0.331 0.000 1.236 87 G CA -0.107 45.105 45.100 0.186 0.000 0.958 87 G HN 1.185 nan 8.290 nan 0.000 0.512 88 I N -3.482 117.223 120.570 0.225 0.000 2.913 88 I HA 0.730 4.898 4.170 -0.004 0.000 0.302 88 I C -1.161 175.001 176.117 0.075 0.000 1.246 88 I CA -1.252 60.174 61.300 0.211 0.000 1.010 88 I CB 2.729 40.877 38.000 0.247 0.000 1.259 88 I HN 0.499 nan 8.210 nan 0.000 0.434 89 K N 3.111 123.544 120.400 0.055 0.000 2.443 89 K HA 0.858 5.176 4.320 -0.004 0.000 0.252 89 K C -0.774 175.845 176.600 0.031 0.000 0.933 89 K CA -0.333 55.921 56.287 -0.056 0.000 0.792 89 K CB 2.231 34.614 32.500 -0.194 0.000 1.185 89 K HN 1.116 nan 8.250 nan 0.000 0.425 90 G N 2.310 111.146 108.800 0.060 0.000 2.427 90 G HA2 0.300 4.258 3.960 -0.004 0.000 0.306 90 G HA3 0.300 4.258 3.960 -0.004 0.000 0.306 90 G C -1.944 173.040 174.900 0.140 0.000 1.280 90 G CA -0.861 44.293 45.100 0.091 0.000 0.837 90 G HN 0.550 nan 8.290 nan 0.000 0.482 91 R N -0.579 120.002 120.500 0.136 0.000 2.686 91 R HA 0.680 5.018 4.340 -0.004 0.000 0.286 91 R C -1.619 174.761 176.300 0.134 0.000 0.969 91 R CA -0.524 55.676 56.100 0.166 0.000 0.898 91 R CB 2.254 32.631 30.300 0.129 0.000 1.183 91 R HN 0.397 nan 8.270 nan 0.000 0.456 92 V N 3.964 123.941 119.914 0.106 0.000 2.384 92 V HA 0.430 4.547 4.120 -0.004 0.000 0.287 92 V C -0.028 176.041 176.094 -0.042 0.000 1.020 92 V CA -0.256 62.059 62.300 0.025 0.000 0.850 92 V CB 1.152 32.934 31.823 -0.068 0.000 0.987 92 V HN 1.054 nan 8.190 nan 0.000 0.436 93 S N 3.169 118.852 115.700 -0.027 0.000 3.642 93 S HA 1.027 5.495 4.470 -0.004 0.000 0.312 93 S C 0.074 174.652 174.600 -0.037 0.000 1.117 93 S CA -0.227 57.952 58.200 -0.035 0.000 1.104 93 S CB 1.453 64.655 63.200 0.003 0.000 1.397 93 S HN 2.141 nan 8.310 nan 0.000 0.756 94 G N 1.118 109.909 108.800 -0.016 0.000 2.497 94 G HA2 0.083 4.041 3.960 -0.004 0.000 0.686 94 G HA3 0.083 4.041 3.960 -0.004 0.000 0.686 94 G C -0.538 174.358 174.900 -0.007 0.000 1.288 94 G CA -0.079 45.025 45.100 0.006 0.000 0.899 94 G HN 1.393 nan 8.290 nan 0.000 0.608 95 N N -0.890 117.818 118.700 0.014 0.000 2.235 95 N HA 0.283 5.021 4.740 -0.004 0.000 0.209 95 N C 0.589 176.041 175.510 -0.097 0.000 1.122 95 N CA -0.140 52.901 53.050 -0.014 0.000 0.845 95 N CB 0.531 39.035 38.487 0.027 0.000 1.004 95 N HN 0.748 nan 8.380 nan 0.000 0.499 96 L N 3.146 124.287 121.223 -0.137 0.000 2.369 96 L HA 0.357 4.695 4.340 -0.004 0.000 0.279 96 L C -2.147 174.566 176.870 -0.262 0.000 1.108 96 L CA -1.838 52.852 54.840 -0.250 0.000 0.852 96 L CB -0.009 41.912 42.059 -0.229 0.000 1.169 96 L HN 0.069 nan 8.230 nan 0.000 0.452 97 P HA -0.027 nan 4.420 nan 0.000 0.264 97 P C -0.594 176.499 177.300 -0.345 0.000 1.193 97 P CA -0.472 62.455 63.100 -0.288 0.000 0.763 97 P CB 0.792 32.292 31.700 -0.334 0.000 0.810 98 L N 3.768 124.794 121.223 -0.328 0.000 2.462 98 L HA 0.326 4.664 4.340 -0.004 0.000 0.272 98 L C 1.400 178.054 176.870 -0.361 0.000 1.166 98 L CA 1.379 55.957 54.840 -0.435 0.000 0.880 98 L CB -0.629 40.928 42.059 -0.836 0.000 1.142 98 L HN 0.822 nan 8.230 nan 0.000 0.473 99 G N 3.507 112.123 108.800 -0.307 0.000 2.203 99 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.263 99 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.263 99 G C 0.764 175.470 174.900 -0.323 0.000 1.012 99 G CA 0.556 45.517 45.100 -0.233 0.000 0.749 99 G HN 1.307 nan 8.290 nan 0.000 0.512 100 A N -0.572 121.926 122.820 -0.536 0.000 2.251 100 A HA 0.584 4.902 4.320 -0.004 0.000 0.209 100 A C 2.351 179.721 177.584 -0.358 0.000 1.187 100 A CA 1.563 53.068 52.037 -0.886 0.000 0.823 100 A CB -0.275 18.043 19.000 -1.136 0.000 0.846 100 A HN 2.432 nan 8.150 nan 0.000 0.486 101 G N -1.138 107.525 108.800 -0.227 0.000 2.131 101 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.223 101 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.223 101 G C 0.360 175.175 174.900 -0.141 0.000 0.990 101 G CA 0.266 45.293 45.100 -0.122 0.000 0.671 101 G HN 0.520 nan 8.290 nan 0.000 0.521 102 L N 0.431 121.530 121.223 -0.207 0.000 2.872 102 L HA 0.399 4.736 4.340 -0.004 0.000 0.245 102 L C 1.076 177.838 176.870 -0.179 0.000 1.211 102 L CA 0.315 55.032 54.840 -0.206 0.000 1.013 102 L CB -0.016 41.867 42.059 -0.293 0.000 1.326 102 L HN 0.301 nan 8.230 nan 0.000 0.525 103 S N -0.441 115.169 115.700 -0.150 0.000 3.886 103 S HA -0.163 4.305 4.470 -0.004 0.000 0.398 103 S C 1.379 175.893 174.600 -0.142 0.000 0.931 103 S CA 0.545 58.671 58.200 -0.123 0.000 1.217 103 S CB -1.236 61.912 63.200 -0.087 0.000 0.874 103 S HN 0.547 nan 8.310 nan 0.000 0.521 104 S N 1.281 116.872 115.700 -0.181 0.000 2.370 104 S HA -0.187 4.281 4.470 -0.004 0.000 0.226 104 S C 2.316 176.800 174.600 -0.192 0.000 1.033 104 S CA 1.558 59.634 58.200 -0.207 0.000 1.011 104 S CB -0.266 62.781 63.200 -0.255 0.000 0.852 104 S HN 1.081 nan 8.310 nan 0.000 0.457 105 S N 2.493 118.056 115.700 -0.230 0.000 2.348 105 S HA -0.019 4.449 4.470 -0.004 0.000 0.221 105 S C 2.112 176.647 174.600 -0.108 0.000 1.033 105 S CA 0.994 59.002 58.200 -0.319 0.000 1.010 105 S CB -0.798 62.261 63.200 -0.236 0.000 0.891 105 S HN 0.505 nan 8.310 nan 0.000 0.442 106 A N 1.474 124.264 122.820 -0.049 0.000 1.933 106 A HA -0.001 4.317 4.320 -0.004 0.000 0.218 106 A C 2.460 180.047 177.584 0.004 0.000 1.175 106 A CA 1.925 53.959 52.037 -0.004 0.000 0.628 106 A CB -1.394 17.607 19.000 0.001 0.000 0.814 106 A HN 0.619 nan 8.150 nan 0.000 0.444 107 S N -1.411 114.283 115.700 -0.010 0.000 2.359 107 S HA -0.170 4.298 4.470 -0.004 0.000 0.224 107 S C 1.795 176.458 174.600 0.104 0.000 1.035 107 S CA 1.752 59.961 58.200 0.015 0.000 1.018 107 S CB -0.507 62.673 63.200 -0.034 0.000 0.876 107 S HN 0.557 nan 8.310 nan 0.000 0.448 108 F N 2.206 122.099 119.950 -0.096 0.000 2.113 108 F HA 0.095 4.621 4.527 -0.003 0.000 0.297 108 F C 2.175 177.975 175.800 0.001 0.000 1.103 108 F CA 1.810 59.775 58.000 -0.058 0.000 1.248 108 F CB -1.015 37.915 39.000 -0.117 0.000 0.999 108 F HN 0.318 nan 8.300 nan 0.000 0.475 109 E N -0.343 119.836 120.200 -0.036 0.000 2.058 109 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 109 E C 2.296 178.848 176.600 -0.079 0.000 0.997 109 E CA 1.721 58.057 56.400 -0.107 0.000 0.801 109 E CB -0.416 29.291 29.700 0.012 0.000 0.746 109 E HN 0.247 nan 8.360 nan 0.000 0.450 110 V N 0.684 120.581 119.914 -0.028 0.000 2.515 110 V HA -0.174 3.944 4.120 -0.004 0.000 0.250 110 V C 2.240 178.314 176.094 -0.034 0.000 1.058 110 V CA 1.860 64.139 62.300 -0.034 0.000 1.064 110 V CB -0.775 31.036 31.823 -0.020 0.000 0.675 110 V HN 0.423 nan 8.190 nan 0.000 0.461 111 G N 0.047 108.852 108.800 0.008 0.000 2.402 111 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.216 111 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.216 111 G C 1.480 176.380 174.900 -0.001 0.000 1.162 111 G CA 0.704 45.826 45.100 0.036 0.000 0.777 111 G HN 0.370 nan 8.290 nan 0.000 0.539 112 I N 0.507 121.040 120.570 -0.062 0.000 2.226 112 I HA -0.070 4.098 4.170 -0.004 0.000 0.245 112 I C 2.636 178.680 176.117 -0.122 0.000 1.100 112 I CA 0.740 61.985 61.300 -0.092 0.000 1.374 112 I CB -0.957 36.924 38.000 -0.198 0.000 1.057 112 I HN 0.150 nan 8.210 nan 0.000 0.413 113 L N 1.272 122.411 121.223 -0.141 0.000 2.046 113 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 113 L C 2.459 179.247 176.870 -0.136 0.000 1.077 113 L CA 1.972 56.710 54.840 -0.169 0.000 0.747 113 L CB -0.760 41.209 42.059 -0.150 0.000 0.896 113 L HN 0.171 nan 8.230 nan 0.000 0.432 114 E N -1.111 119.032 120.200 -0.094 0.000 2.106 114 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 114 E C 1.973 178.538 176.600 -0.058 0.000 0.984 114 E CA 1.838 58.191 56.400 -0.077 0.000 0.806 114 E CB -0.312 29.353 29.700 -0.058 0.000 0.750 114 E HN 0.530 nan 8.360 nan 0.000 0.458 115 T N 0.748 115.278 114.554 -0.039 0.000 2.708 115 T HA -0.118 4.229 4.350 -0.004 0.000 0.266 115 T C 1.790 176.486 174.700 -0.008 0.000 1.037 115 T CA 1.413 63.506 62.100 -0.013 0.000 1.146 115 T CB -0.255 68.626 68.868 0.023 0.000 0.865 115 T HN 0.135 nan 8.240 nan 0.000 0.435 116 L N 0.695 121.901 121.223 -0.028 0.000 2.093 116 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 116 L C 2.532 179.422 176.870 0.034 0.000 1.085 116 L CA 1.363 56.222 54.840 0.032 0.000 0.755 116 L CB -0.531 41.432 42.059 -0.159 0.000 0.904 116 L HN 0.269 nan 8.230 nan 0.000 0.435 117 D N -0.021 120.343 120.400 -0.060 0.000 2.123 117 D HA -0.208 4.430 4.640 -0.004 0.000 0.196 117 D C 2.189 178.471 176.300 -0.031 0.000 0.992 117 D CA 1.322 55.282 54.000 -0.066 0.000 0.833 117 D CB 0.257 40.996 40.800 -0.100 0.000 0.954 117 D HN -0.028 nan 8.370 nan 0.000 0.455 118 K N -0.064 120.311 120.400 -0.041 0.000 2.044 118 K HA 0.017 4.334 4.320 -0.004 0.000 0.204 118 K C 2.383 178.936 176.600 -0.078 0.000 1.049 118 K CA 0.447 56.703 56.287 -0.050 0.000 0.945 118 K CB -0.594 31.875 32.500 -0.052 0.000 0.724 118 K HN 0.312 nan 8.250 nan 0.000 0.440 119 L N -0.473 120.684 121.223 -0.110 0.000 2.093 119 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 119 L C 1.548 178.149 176.870 -0.448 0.000 1.085 119 L CA 1.330 56.002 54.840 -0.279 0.000 0.755 119 L CB -0.254 41.598 42.059 -0.345 0.000 0.904 119 L HN 0.147 nan 8.230 nan 0.000 0.435 120 Y N -1.016 119.268 120.300 -0.025 0.000 2.485 120 Y HA 0.148 4.695 4.550 -0.004 0.000 0.260 120 Y C 0.428 176.321 175.900 -0.012 0.000 1.173 120 Y CA -0.577 57.514 58.100 -0.015 0.000 1.252 120 Y CB -0.255 38.195 38.460 -0.016 0.000 1.123 120 Y HN 0.159 nan 8.280 nan 0.000 0.524 121 N N 0.400 119.128 118.700 0.047 0.000 2.714 121 N HA -0.223 4.515 4.740 -0.004 0.000 0.253 121 N C 0.347 175.890 175.510 0.056 0.000 1.024 121 N CA 0.339 53.408 53.050 0.031 0.000 0.726 121 N CB -1.196 37.305 38.487 0.023 0.000 0.908 121 N HN 0.397 nan 8.380 nan 0.000 0.542 122 L N 0.025 121.276 121.223 0.045 0.000 2.395 122 L HA 0.012 4.350 4.340 -0.004 0.000 0.218 122 L C 0.961 177.859 176.870 0.047 0.000 1.130 122 L CA 0.449 55.319 54.840 0.051 0.000 0.826 122 L CB -0.225 41.792 42.059 -0.070 0.000 0.941 122 L HN 0.318 nan 8.230 nan 0.000 0.451 123 K N 1.045 121.451 120.400 0.011 0.000 3.148 123 K HA -0.179 4.139 4.320 -0.004 0.000 0.267 123 K C -0.337 176.266 176.600 0.005 0.000 0.996 123 K CA 0.264 56.555 56.287 0.006 0.000 0.737 123 K CB -1.837 30.677 32.500 0.023 0.000 1.308 123 K HN 0.299 nan 8.250 nan 0.000 0.470 124 L N 1.889 123.093 121.223 -0.032 0.000 2.426 124 L HA 0.080 4.418 4.340 -0.004 0.000 0.271 124 L C 1.341 178.185 176.870 -0.043 0.000 1.169 124 L CA -0.239 54.577 54.840 -0.040 0.000 0.836 124 L CB 0.266 42.259 42.059 -0.111 0.000 1.112 124 L HN 0.251 nan 8.230 nan 0.000 0.465 125 D N 1.277 121.665 120.400 -0.019 0.000 2.354 125 D HA 0.076 4.714 4.640 -0.004 0.000 0.247 125 D C 0.549 176.803 176.300 -0.077 0.000 1.138 125 D CA -0.535 53.447 54.000 -0.030 0.000 0.958 125 D CB 1.407 42.218 40.800 0.018 0.000 1.144 125 D HN 0.414 nan 8.370 nan 0.000 0.458 126 S N 0.060 115.667 115.700 -0.155 0.000 2.359 126 S HA -0.191 4.277 4.470 -0.004 0.000 0.224 126 S C 1.732 176.248 174.600 -0.140 0.000 1.035 126 S CA 0.739 58.732 58.200 -0.344 0.000 1.018 126 S CB -0.384 62.305 63.200 -0.852 0.000 0.876 126 S HN 0.527 nan 8.310 nan 0.000 0.448 127 L N 1.809 123.101 121.223 0.114 0.000 2.083 127 L HA -0.027 4.311 4.340 -0.004 0.000 0.209 127 L C 2.172 179.108 176.870 0.110 0.000 1.083 127 L CA 1.637 56.613 54.840 0.227 0.000 0.752 127 L CB -1.007 41.201 42.059 0.248 0.000 0.899 127 L HN 0.139 nan 8.230 nan 0.000 0.433 128 S N -0.468 115.270 115.700 0.062 0.000 2.382 128 S HA -0.194 4.274 4.470 -0.004 0.000 0.228 128 S C 1.871 176.474 174.600 0.005 0.000 1.027 128 S CA 1.423 59.649 58.200 0.043 0.000 0.991 128 S CB -0.228 62.996 63.200 0.041 0.000 0.823 128 S HN 0.485 nan 8.310 nan 0.000 0.469 129 K N 0.675 121.053 120.400 -0.037 0.000 2.063 129 K HA -0.063 4.255 4.320 -0.004 0.000 0.208 129 K C 2.047 178.633 176.600 -0.024 0.000 1.048 129 K CA 1.275 57.522 56.287 -0.068 0.000 0.928 129 K CB -0.427 32.003 32.500 -0.116 0.000 0.713 129 K HN 0.167 nan 8.250 nan 0.000 0.442 130 V N 1.992 121.913 119.914 0.012 0.000 2.295 130 V HA -0.245 3.873 4.120 -0.004 0.000 0.246 130 V C 2.241 178.387 176.094 0.087 0.000 1.049 130 V CA 1.658 63.995 62.300 0.061 0.000 1.024 130 V CB -0.447 31.441 31.823 0.108 0.000 0.648 130 V HN 0.275 nan 8.190 nan 0.000 0.447 131 L N -0.879 120.399 121.223 0.092 0.000 2.046 131 L HA -0.175 4.162 4.340 -0.004 0.000 0.208 131 L C 2.410 179.330 176.870 0.083 0.000 1.077 131 L CA 1.414 56.313 54.840 0.098 0.000 0.747 131 L CB -0.559 41.557 42.059 0.095 0.000 0.896 131 L HN 0.300 nan 8.230 nan 0.000 0.432 132 L N -0.342 120.911 121.223 0.050 0.000 2.027 132 L HA -0.172 4.166 4.340 -0.004 0.000 0.206 132 L C 2.905 179.808 176.870 0.055 0.000 1.074 132 L CA 1.187 56.047 54.840 0.033 0.000 0.745 132 L CB -0.707 41.330 42.059 -0.036 0.000 0.898 132 L HN 0.226 nan 8.230 nan 0.000 0.433 133 A N -0.023 122.820 122.820 0.039 0.000 1.933 133 A HA -0.253 4.064 4.320 -0.004 0.000 0.218 133 A C 2.396 180.039 177.584 0.098 0.000 1.175 133 A CA 1.955 54.024 52.037 0.053 0.000 0.628 133 A CB -0.441 18.577 19.000 0.030 0.000 0.814 133 A HN 0.337 nan 8.150 nan 0.000 0.444 134 K N -0.080 120.383 120.400 0.106 0.000 2.057 134 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 134 K C 2.160 178.850 176.600 0.149 0.000 1.050 134 K CA 1.723 58.084 56.287 0.125 0.000 0.935 134 K CB -0.186 32.393 32.500 0.131 0.000 0.715 134 K HN 0.440 nan 8.250 nan 0.000 0.439 135 K N 0.102 120.600 120.400 0.164 0.000 2.097 135 K HA -0.111 4.207 4.320 -0.004 0.000 0.206 135 K C 1.931 178.716 176.600 0.309 0.000 1.049 135 K CA 1.145 57.565 56.287 0.223 0.000 0.933 135 K CB -0.138 32.488 32.500 0.210 0.000 0.717 135 K HN 0.221 nan 8.250 nan 0.000 0.442 136 A N 1.156 124.147 122.820 0.285 0.000 1.877 136 A HA -0.209 4.109 4.320 -0.004 0.000 0.216 136 A C 2.003 179.726 177.584 0.231 0.000 1.186 136 A CA 1.931 54.160 52.037 0.319 0.000 0.620 136 A CB -0.619 18.506 19.000 0.207 0.000 0.822 136 A HN 0.498 nan 8.150 nan 0.000 0.443 137 E N 0.546 120.856 120.200 0.184 0.000 2.051 137 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 137 E C 1.768 178.431 176.600 0.104 0.000 0.991 137 E CA 1.998 58.492 56.400 0.156 0.000 0.799 137 E CB -0.450 29.337 29.700 0.145 0.000 0.748 137 E HN 0.772 nan 8.360 nan 0.000 0.449 138 N N -0.442 118.326 118.700 0.113 0.000 2.080 138 N HA -0.111 4.627 4.740 -0.004 0.000 0.189 138 N C 1.664 177.202 175.510 0.046 0.000 1.036 138 N CA 1.356 54.457 53.050 0.086 0.000 0.846 138 N CB -0.052 38.506 38.487 0.117 0.000 1.015 138 N HN 0.226 nan 8.380 nan 0.000 0.423 139 E N -0.593 119.651 120.200 0.073 0.000 2.250 139 E HA -0.034 4.314 4.350 -0.004 0.000 0.192 139 E C 1.143 177.562 176.600 -0.302 0.000 0.986 139 E CA 0.360 56.744 56.400 -0.027 0.000 0.849 139 E CB 0.158 29.962 29.700 0.172 0.000 0.797 139 E HN 0.290 nan 8.360 nan 0.000 0.482 140 F N 0.673 120.344 119.950 -0.464 0.000 2.298 140 F HA -0.030 4.495 4.527 -0.004 0.000 0.282 140 F C 2.037 177.613 175.800 -0.374 0.000 1.045 140 F CA 0.572 58.185 58.000 -0.646 0.000 1.280 140 F CB -0.072 38.548 39.000 -0.633 0.000 1.114 140 F HN -0.264 nan 8.300 nan 0.000 0.546 141 V N 0.435 120.312 119.914 -0.061 0.000 2.427 141 V HA 0.007 4.125 4.120 -0.004 0.000 0.248 141 V C 1.818 177.790 176.094 -0.204 0.000 1.051 141 V CA 1.598 63.804 62.300 -0.156 0.000 1.048 141 V CB -1.291 30.500 31.823 -0.052 0.000 0.666 141 V HN 0.745 nan 8.190 nan 0.000 0.456 142 G N -0.239 108.476 108.800 -0.142 0.000 2.130 142 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.216 142 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.216 142 G C -0.068 174.794 174.900 -0.064 0.000 0.999 142 G CA -0.029 44.998 45.100 -0.123 0.000 0.686 142 G HN 0.475 nan 8.290 nan 0.000 0.515 143 V N 1.924 121.821 119.914 -0.027 0.000 2.347 143 V HA 0.471 4.589 4.120 -0.004 0.000 0.280 143 V C -1.382 174.715 176.094 0.005 0.000 1.021 143 V CA -1.383 60.904 62.300 -0.021 0.000 0.847 143 V CB 1.848 33.663 31.823 -0.014 0.000 0.990 143 V HN 0.207 nan 8.190 nan 0.000 0.444 144 P HA 0.112 nan 4.420 nan 0.000 0.230 144 P C 0.123 177.505 177.300 0.137 0.000 1.791 144 P CA -0.086 63.068 63.100 0.090 0.000 1.020 144 P CB -0.150 31.623 31.700 0.122 0.000 1.977 145 C N -0.270 119.077 119.300 0.077 0.000 2.362 145 C HA 0.862 5.320 4.460 -0.004 0.000 0.363 145 C C 1.395 176.481 174.990 0.160 0.000 1.220 145 C CA -0.316 58.757 59.018 0.092 0.000 2.379 145 C CB 0.640 28.387 27.740 0.012 0.000 2.351 145 C HN 0.397 nan 8.230 nan 0.000 0.582 146 G N -0.379 108.534 108.800 0.188 0.000 2.504 146 G HA2 0.408 4.366 3.960 -0.004 0.000 0.257 146 G HA3 0.408 4.366 3.960 -0.004 0.000 0.257 146 G C 0.298 175.268 174.900 0.117 0.000 1.451 146 G CA -0.382 44.807 45.100 0.149 0.000 1.059 146 G HN 0.983 nan 8.290 nan 0.000 0.550 147 I N -0.559 120.069 120.570 0.098 0.000 3.941 147 I HA 0.238 4.406 4.170 -0.004 0.000 0.321 147 I C 2.267 178.452 176.117 0.114 0.000 1.284 147 I CA -0.107 61.264 61.300 0.119 0.000 1.226 147 I CB 0.008 38.085 38.000 0.128 0.000 1.045 147 I HN 0.463 nan 8.210 nan 0.000 0.420 148 L N 0.896 122.153 121.223 0.057 0.000 1.976 148 L HA -0.356 3.982 4.340 -0.004 0.000 0.223 148 L C 1.887 178.807 176.870 0.085 0.000 1.081 148 L CA 2.404 57.268 54.840 0.041 0.000 0.784 148 L CB -0.430 41.632 42.059 0.005 0.000 0.896 148 L HN 0.279 nan 8.230 nan 0.000 0.438 149 D N -0.849 119.588 120.400 0.062 0.000 2.092 149 D HA -0.227 4.410 4.640 -0.004 0.000 0.193 149 D C 2.270 178.615 176.300 0.074 0.000 0.994 149 D CA 1.448 55.476 54.000 0.047 0.000 0.828 149 D CB -0.273 40.538 40.800 0.019 0.000 0.963 149 D HN 0.399 nan 8.370 nan 0.000 0.450 150 Q N -0.524 119.333 119.800 0.095 0.000 2.084 150 Q HA -0.070 4.268 4.340 -0.004 0.000 0.202 150 Q C 1.988 178.063 176.000 0.125 0.000 0.978 150 Q CA 0.758 56.618 55.803 0.094 0.000 0.844 150 Q CB -0.439 28.359 28.738 0.101 0.000 0.898 150 Q HN 0.311 nan 8.270 nan 0.000 0.426 151 F N 0.398 120.375 119.950 0.045 0.000 2.134 151 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 151 F C 2.077 177.935 175.800 0.096 0.000 1.097 151 F CA 1.240 59.274 58.000 0.056 0.000 1.264 151 F CB -0.305 38.636 39.000 -0.098 0.000 1.001 151 F HN 0.093 nan 8.300 nan 0.000 0.479 152 A N -0.541 122.432 122.820 0.254 0.000 1.902 152 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 152 A C 2.239 179.878 177.584 0.093 0.000 1.181 152 A CA 1.864 54.005 52.037 0.173 0.000 0.623 152 A CB -1.310 17.753 19.000 0.105 0.000 0.818 152 A HN 0.221 nan 8.150 nan 0.000 0.443 153 V N -0.472 119.473 119.914 0.051 0.000 2.490 153 V HA -0.195 3.923 4.120 -0.004 0.000 0.250 153 V C 2.446 178.532 176.094 -0.013 0.000 1.061 153 V CA 1.926 64.232 62.300 0.011 0.000 1.064 153 V CB -0.465 31.358 31.823 0.001 0.000 0.670 153 V HN 0.383 nan 8.190 nan 0.000 0.461 154 V N -1.674 118.216 119.914 -0.040 0.000 2.426 154 V HA 0.001 4.119 4.120 -0.004 0.000 0.242 154 V C 1.867 177.809 176.094 -0.253 0.000 1.036 154 V CA 1.480 63.679 62.300 -0.167 0.000 1.044 154 V CB -0.471 31.204 31.823 -0.247 0.000 0.688 154 V HN 0.459 nan 8.190 nan 0.000 0.462 155 F N 1.237 121.031 119.950 -0.261 0.000 2.797 155 F HA 0.374 4.899 4.527 -0.005 0.000 0.302 155 F C 1.739 177.598 175.800 0.098 0.000 1.130 155 F CA -0.030 57.860 58.000 -0.183 0.000 1.387 155 F CB -0.761 37.914 39.000 -0.542 0.000 1.107 155 F HN 0.165 nan 8.300 nan 0.000 0.577 156 G N 0.810 109.733 108.800 0.205 0.000 2.474 156 G HA2 0.239 4.197 3.960 -0.004 0.000 0.233 156 G HA3 0.239 4.197 3.960 -0.004 0.000 0.233 156 G C -0.437 174.549 174.900 0.143 0.000 1.278 156 G CA -0.178 45.045 45.100 0.205 0.000 0.861 156 G HN 0.091 nan 8.290 nan 0.000 0.567 157 R N -0.077 120.480 120.500 0.096 0.000 2.574 157 R HA 0.260 4.598 4.340 -0.004 0.000 0.288 157 R C -0.097 176.179 176.300 -0.040 0.000 1.004 157 R CA -0.815 55.228 56.100 -0.095 0.000 0.895 157 R CB 1.326 31.317 30.300 -0.515 0.000 1.191 157 R HN 0.782 nan 8.270 nan 0.000 0.444 158 E N 1.504 121.685 120.200 -0.032 0.000 2.608 158 E HA 0.115 4.463 4.350 -0.004 0.000 0.259 158 E C 0.410 177.016 176.600 0.010 0.000 0.951 158 E CA 1.549 57.948 56.400 -0.002 0.000 0.945 158 E CB 0.250 29.952 29.700 0.003 0.000 0.916 158 E HN 0.794 nan 8.360 nan 0.000 0.477 159 G N 3.810 112.633 108.800 0.039 0.000 2.168 159 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.263 159 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.263 159 G C -0.136 174.845 174.900 0.136 0.000 0.977 159 G CA 0.347 45.501 45.100 0.089 0.000 0.659 159 G HN 0.641 nan 8.290 nan 0.000 0.533 160 N N -0.804 117.965 118.700 0.115 0.000 2.262 160 N HA 0.635 5.373 4.740 -0.004 0.000 0.295 160 N C -0.065 175.573 175.510 0.212 0.000 1.161 160 N CA 0.099 53.264 53.050 0.192 0.000 0.767 160 N CB 2.865 41.472 38.487 0.199 0.000 1.499 160 N HN 0.592 nan 8.380 nan 0.000 0.476 161 V N -1.450 118.622 119.914 0.264 0.000 2.975 161 V HA 0.684 4.802 4.120 -0.004 0.000 0.318 161 V C -0.072 176.202 176.094 0.300 0.000 1.077 161 V CA -0.777 61.660 62.300 0.229 0.000 1.000 161 V CB 1.441 33.392 31.823 0.213 0.000 1.066 161 V HN 0.498 nan 8.190 nan 0.000 0.452 162 I N 2.764 123.479 120.570 0.242 0.000 2.354 162 I HA 0.357 4.525 4.170 -0.004 0.000 0.286 162 I C -0.747 175.460 176.117 0.150 0.000 1.007 162 I CA -0.235 61.185 61.300 0.200 0.000 1.167 162 I CB 1.319 39.421 38.000 0.171 0.000 1.320 162 I HN 0.698 nan 8.210 nan 0.000 0.458 163 F N 8.805 128.773 119.950 0.030 0.000 2.421 163 F HA 0.548 5.073 4.527 -0.003 0.000 0.358 163 F C -0.949 174.830 175.800 -0.036 0.000 1.115 163 F CA -0.578 57.416 58.000 -0.010 0.000 1.160 163 F CB 0.748 39.731 39.000 -0.028 0.000 1.123 163 F HN 0.328 nan 8.300 nan 0.000 0.508 164 L N 6.889 127.689 121.223 -0.705 0.000 2.385 164 L HA 0.421 4.759 4.340 -0.004 0.000 0.273 164 L C -1.368 175.118 176.870 -0.640 0.000 0.990 164 L CA -0.454 53.984 54.840 -0.671 0.000 0.821 164 L CB 1.483 43.121 42.059 -0.702 0.000 1.279 164 L HN 0.599 nan 8.230 nan 0.000 0.412 165 D N 2.398 122.524 120.400 -0.458 0.000 2.396 165 D HA 0.140 4.778 4.640 -0.004 0.000 0.225 165 D C 0.936 177.110 176.300 -0.210 0.000 1.121 165 D CA 0.230 54.099 54.000 -0.217 0.000 0.853 165 D CB 1.520 42.294 40.800 -0.043 0.000 1.043 165 D HN 0.748 nan 8.370 nan 0.000 0.500 166 T N 0.310 114.755 114.554 -0.181 0.000 3.113 166 T HA -0.112 4.236 4.350 -0.004 0.000 0.263 166 T C 1.525 176.302 174.700 0.128 0.000 1.143 166 T CA 0.821 62.880 62.100 -0.069 0.000 1.090 166 T CB -0.279 68.562 68.868 -0.045 0.000 0.922 166 T HN 0.580 nan 8.240 nan 0.000 0.521 167 H N 1.116 120.156 119.070 -0.049 0.000 2.370 167 H HA -0.011 4.544 4.556 -0.003 0.000 0.304 167 H C 2.374 177.632 175.328 -0.117 0.000 1.055 167 H CA 1.526 57.524 56.048 -0.083 0.000 1.373 167 H CB 0.430 30.137 29.762 -0.091 0.000 1.423 167 H HN 0.600 nan 8.280 nan 0.000 0.533 168 T N -1.842 112.658 114.554 -0.091 0.000 3.037 168 T HA 0.138 4.485 4.350 -0.004 0.000 0.251 168 T C 1.159 175.810 174.700 -0.081 0.000 1.079 168 T CA 0.369 62.388 62.100 -0.135 0.000 1.067 168 T CB 0.176 68.995 68.868 -0.082 0.000 0.948 168 T HN 0.438 nan 8.240 nan 0.000 0.496 169 L N 0.126 121.295 121.223 -0.090 0.000 4.560 169 L HA -0.130 4.208 4.340 -0.004 0.000 0.415 169 L C -0.987 175.863 176.870 -0.033 0.000 1.123 169 L CA 0.294 55.073 54.840 -0.101 0.000 0.991 169 L CB -2.010 40.046 42.059 -0.004 0.000 2.127 169 L HN 0.342 nan 8.230 nan 0.000 0.765 170 D N 0.351 120.725 120.400 -0.043 0.000 2.350 170 D HA 0.504 5.142 4.640 -0.004 0.000 0.249 170 D C -0.067 176.211 176.300 -0.036 0.000 1.119 170 D CA 0.432 54.420 54.000 -0.020 0.000 0.886 170 D CB 0.703 41.492 40.800 -0.019 0.000 1.195 170 D HN 0.310 nan 8.370 nan 0.000 0.437 171 Y N -1.316 118.894 120.300 -0.149 0.000 2.644 171 Y HA 0.659 5.207 4.550 -0.004 0.000 0.338 171 Y C -0.995 174.850 175.900 -0.093 0.000 1.119 171 Y CA -1.152 56.829 58.100 -0.198 0.000 1.060 171 Y CB 1.634 39.903 38.460 -0.318 0.000 1.294 171 Y HN 0.262 nan 8.280 nan 0.000 0.472 172 E N 1.074 121.273 120.200 -0.000 0.000 2.343 172 E HA 0.345 4.693 4.350 -0.004 0.000 0.278 172 E C -2.245 174.387 176.600 0.052 0.000 0.910 172 E CA -0.863 55.516 56.400 -0.035 0.000 0.757 172 E CB 1.870 31.629 29.700 0.099 0.000 1.218 172 E HN 0.770 nan 8.360 nan 0.000 0.435 173 Y N 3.035 123.466 120.300 0.217 0.000 2.316 173 Y HA 0.388 4.936 4.550 -0.004 0.000 0.331 173 Y C 0.205 176.193 175.900 0.146 0.000 1.083 173 Y CA -0.388 57.840 58.100 0.214 0.000 1.206 173 Y CB 0.959 39.540 38.460 0.201 0.000 1.195 173 Y HN 0.317 nan 8.280 nan 0.000 0.497 174 I N 6.470 127.224 120.570 0.308 0.000 2.406 174 I HA 0.297 4.465 4.170 -0.004 0.000 0.290 174 I C -2.347 173.890 176.117 0.200 0.000 0.999 174 I CA -2.597 58.818 61.300 0.192 0.000 1.124 174 I CB 2.071 40.156 38.000 0.141 0.000 1.289 174 I HN 0.347 nan 8.210 nan 0.000 0.441 175 P HA 0.020 nan 4.420 nan 0.000 0.268 175 P C -0.980 176.414 177.300 0.158 0.000 1.205 175 P CA 0.076 63.259 63.100 0.138 0.000 0.771 175 P CB 0.724 32.469 31.700 0.076 0.000 0.858 176 F N 4.883 124.856 119.950 0.039 0.000 2.404 176 F HA 0.437 4.962 4.527 -0.004 0.000 0.339 176 F C -1.891 173.915 175.800 0.010 0.000 1.105 176 F CA -2.594 55.422 58.000 0.026 0.000 1.087 176 F CB 0.393 39.416 39.000 0.038 0.000 1.143 176 F HN 0.217 nan 8.300 nan 0.000 0.491 177 P HA -0.029 nan 4.420 nan 0.000 0.261 177 P C 0.353 177.577 177.300 -0.128 0.000 1.173 177 P CA 0.220 63.111 63.100 -0.349 0.000 0.760 177 P CB 0.650 32.040 31.700 -0.516 0.000 0.783 178 K N 2.735 123.110 120.400 -0.043 0.000 1.990 178 K HA -0.214 4.104 4.320 -0.004 0.000 0.225 178 K C 0.332 176.965 176.600 0.056 0.000 1.053 178 K CA 1.878 58.181 56.287 0.027 0.000 0.982 178 K CB -0.237 32.271 32.500 0.013 0.000 0.734 178 K HN 0.384 nan 8.250 nan 0.000 0.448 179 D N 0.836 121.256 120.400 0.033 0.000 2.889 179 D HA 0.138 4.776 4.640 -0.004 0.000 0.243 179 D C -1.204 175.147 176.300 0.085 0.000 1.270 179 D CA 0.047 54.086 54.000 0.065 0.000 0.838 179 D CB 0.641 41.474 40.800 0.055 0.000 1.040 179 D HN -0.067 nan 8.370 nan 0.000 0.480 180 V N 0.632 120.602 119.914 0.093 0.000 2.448 180 V HA 0.323 4.441 4.120 -0.004 0.000 0.295 180 V C 0.339 176.614 176.094 0.303 0.000 1.025 180 V CA -0.580 61.800 62.300 0.134 0.000 0.859 180 V CB 2.027 33.800 31.823 -0.082 0.000 0.988 180 V HN 0.010 nan 8.190 nan 0.000 0.431 181 S N 5.073 120.937 115.700 0.272 0.000 2.608 181 S HA 0.632 5.100 4.470 -0.004 0.000 0.291 181 S C -0.399 174.361 174.600 0.266 0.000 1.146 181 S CA -0.562 57.792 58.200 0.257 0.000 1.043 181 S CB 1.447 64.754 63.200 0.178 0.000 1.037 181 S HN 0.472 nan 8.310 nan 0.000 0.520 182 I N 3.201 123.880 120.570 0.181 0.000 2.306 182 I HA 0.249 4.417 4.170 -0.004 0.000 0.288 182 I C -0.513 175.695 176.117 0.151 0.000 1.036 182 I CA -0.529 60.857 61.300 0.144 0.000 1.221 182 I CB 0.678 38.679 38.000 0.002 0.000 1.385 182 I HN 0.430 nan 8.210 nan 0.000 0.472 183 L N 9.157 130.501 121.223 0.202 0.000 2.278 183 L HA 0.371 4.709 4.340 -0.004 0.000 0.287 183 L C -0.383 176.623 176.870 0.227 0.000 1.072 183 L CA 0.036 55.017 54.840 0.235 0.000 0.819 183 L CB 1.111 43.339 42.059 0.281 0.000 1.176 183 L HN 0.250 nan 8.230 nan 0.000 0.435 184 V N 6.482 126.519 119.914 0.205 0.000 2.394 184 V HA 0.351 4.469 4.120 -0.004 0.000 0.282 184 V C -0.512 175.672 176.094 0.150 0.000 1.031 184 V CA -0.330 62.057 62.300 0.146 0.000 0.881 184 V CB 1.144 33.053 31.823 0.144 0.000 0.982 184 V HN 0.647 nan 8.190 nan 0.000 0.451 185 F N 5.991 125.767 119.950 -0.289 0.000 2.445 185 F HA 0.489 5.014 4.527 -0.004 0.000 0.348 185 F C -0.711 174.959 175.800 -0.218 0.000 1.125 185 F CA -0.881 56.873 58.000 -0.410 0.000 0.983 185 F CB 1.023 39.273 39.000 -1.250 0.000 1.198 185 F HN 0.556 nan 8.300 nan 0.000 0.436 186 Y N 5.473 125.496 120.300 -0.462 0.000 2.365 186 Y HA 0.210 4.758 4.550 -0.003 0.000 0.340 186 Y C 1.438 177.082 175.900 -0.426 0.000 1.016 186 Y CA -0.679 57.255 58.100 -0.276 0.000 1.196 186 Y CB 1.159 39.571 38.460 -0.080 0.000 1.167 186 Y HN 0.748 nan 8.280 nan 0.000 0.509 187 T N 1.275 115.534 114.554 -0.491 0.000 2.962 187 T HA 0.078 4.426 4.350 -0.004 0.000 0.270 187 T C 1.510 175.872 174.700 -0.565 0.000 1.088 187 T CA 1.016 62.879 62.100 -0.396 0.000 1.127 187 T CB -0.589 68.219 68.868 -0.100 0.000 0.883 187 T HN 1.492 nan 8.240 nan 0.000 0.493 188 G N 0.109 108.031 108.800 -1.464 0.000 2.175 188 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.244 188 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.244 188 G C 0.028 174.603 174.900 -0.541 0.000 0.982 188 G CA -0.126 44.406 45.100 -0.946 0.000 0.641 188 G HN 0.755 nan 8.290 nan 0.000 0.527 189 V N 3.267 122.837 119.914 -0.573 0.000 2.318 189 V HA 0.464 4.582 4.120 -0.004 0.000 0.271 189 V C 1.281 177.326 176.094 -0.081 0.000 1.030 189 V CA -1.203 60.817 62.300 -0.467 0.000 0.844 189 V CB 1.062 32.577 31.823 -0.512 0.000 1.015 189 V HN 0.349 nan 8.190 nan 0.000 0.460 196 S N 1.134 116.797 115.700 -0.063 0.000 2.338 196 S HA 0.004 4.472 4.470 -0.004 0.000 0.218 196 S C 1.503 176.057 174.600 -0.077 0.000 1.032 196 S CA 1.913 60.067 58.200 -0.077 0.000 0.999 196 S CB -0.743 62.388 63.200 -0.114 0.000 0.905 196 S HN 0.584 nan 8.310 nan 0.000 0.439 197 E N -0.756 119.351 120.200 -0.155 0.000 2.204 197 E HA -0.158 4.189 4.350 -0.004 0.000 0.195 197 E C 1.749 178.335 176.600 -0.023 0.000 0.990 197 E CA 1.089 57.399 56.400 -0.150 0.000 0.821 197 E CB -0.249 29.226 29.700 -0.376 0.000 0.750 197 E HN 0.770 nan 8.360 nan 0.000 0.477 198 Y N 1.268 121.537 120.300 -0.051 0.000 2.163 198 Y HA -0.211 4.337 4.550 -0.004 0.000 0.288 198 Y C 2.333 178.177 175.900 -0.093 0.000 1.136 198 Y CA 1.540 59.648 58.100 0.014 0.000 1.147 198 Y CB -0.286 38.199 38.460 0.041 0.000 0.987 198 Y HN -0.014 nan 8.280 nan 0.000 0.509 199 A N 0.367 123.244 122.820 0.095 0.000 1.883 199 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 199 A C 2.061 179.596 177.584 -0.081 0.000 1.186 199 A CA 2.084 54.122 52.037 0.001 0.000 0.624 199 A CB -0.828 18.173 19.000 0.003 0.000 0.822 199 A HN 0.651 nan 8.150 nan 0.000 0.444 200 E N -0.728 119.421 120.200 -0.085 0.000 2.038 200 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 200 E C 2.368 178.935 176.600 -0.055 0.000 1.000 200 E CA 1.133 57.496 56.400 -0.062 0.000 0.803 200 E CB -0.190 29.478 29.700 -0.053 0.000 0.750 200 E HN 0.351 nan 8.360 nan 0.000 0.448 201 R N 0.979 121.374 120.500 -0.175 0.000 2.091 201 R HA -0.140 4.198 4.340 -0.004 0.000 0.238 201 R C 2.214 178.449 176.300 -0.108 0.000 1.136 201 R CA 1.144 57.103 56.100 -0.234 0.000 0.959 201 R CB -0.550 29.510 30.300 -0.401 0.000 0.856 201 R HN 0.147 nan 8.270 nan 0.000 0.437 202 K N -0.282 119.888 120.400 -0.383 0.000 2.057 202 K HA -0.195 4.123 4.320 -0.004 0.000 0.207 202 K C 2.039 178.623 176.600 -0.026 0.000 1.049 202 K CA 1.547 57.553 56.287 -0.469 0.000 0.931 202 K CB -0.136 31.966 32.500 -0.664 0.000 0.714 202 K HN 0.157 nan 8.250 nan 0.000 0.440 203 H N 0.329 119.354 119.070 -0.074 0.000 2.353 203 H HA -0.013 4.541 4.556 -0.003 0.000 0.300 203 H C 1.818 177.192 175.328 0.076 0.000 1.090 203 H CA 1.908 57.963 56.048 0.011 0.000 1.327 203 H CB 0.022 29.784 29.762 0.001 0.000 1.383 203 H HN 0.164 nan 8.280 nan 0.000 0.508 204 I N -0.382 120.295 120.570 0.178 0.000 2.226 204 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 204 I C 2.572 178.855 176.117 0.276 0.000 1.100 204 I CA 0.992 62.373 61.300 0.135 0.000 1.374 204 I CB -0.353 37.685 38.000 0.064 0.000 1.057 204 I HN 0.297 nan 8.210 nan 0.000 0.413 205 A N 0.632 123.655 122.820 0.339 0.000 1.930 205 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 205 A C 2.189 179.996 177.584 0.372 0.000 1.175 205 A CA 1.551 53.886 52.037 0.497 0.000 0.627 205 A CB -0.505 18.823 19.000 0.546 0.000 0.815 205 A HN 0.451 nan 8.150 nan 0.000 0.443 206 E N -0.220 120.112 120.200 0.219 0.000 2.072 206 E HA -0.180 4.168 4.350 -0.004 0.000 0.191 206 E C 1.946 178.594 176.600 0.079 0.000 0.985 206 E CA 1.214 57.686 56.400 0.120 0.000 0.801 206 E CB -0.187 29.519 29.700 0.010 0.000 0.750 206 E HN 0.717 nan 8.360 nan 0.000 0.452 207 E N 0.603 120.860 120.200 0.096 0.000 2.110 207 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 207 E C 2.203 178.826 176.600 0.038 0.000 0.988 207 E CA 0.919 57.370 56.400 0.084 0.000 0.804 207 E CB 0.036 29.852 29.700 0.194 0.000 0.745 207 E HN 0.053 nan 8.360 nan 0.000 0.458 208 S N 1.031 116.780 115.700 0.082 0.000 2.368 208 S HA -0.116 4.351 4.470 -0.004 0.000 0.225 208 S C 2.023 176.446 174.600 -0.295 0.000 1.030 208 S CA 0.758 58.869 58.200 -0.149 0.000 0.999 208 S CB -0.164 62.872 63.200 -0.274 0.000 0.844 208 S HN 0.194 nan 8.310 nan 0.000 0.459 209 L N 1.042 122.170 121.223 -0.159 0.000 2.046 209 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 209 L C 2.450 179.278 176.870 -0.070 0.000 1.077 209 L CA 1.292 56.075 54.840 -0.096 0.000 0.747 209 L CB -0.418 41.678 42.059 0.063 0.000 0.896 209 L HN 0.263 nan 8.230 nan 0.000 0.432 210 K N 0.082 120.458 120.400 -0.041 0.000 2.097 210 K HA -0.120 4.198 4.320 -0.004 0.000 0.205 210 K C 2.050 178.613 176.600 -0.061 0.000 1.050 210 K CA 1.189 57.456 56.287 -0.034 0.000 0.938 210 K CB -0.117 32.372 32.500 -0.018 0.000 0.718 210 K HN 0.247 nan 8.250 nan 0.000 0.442 211 I N 1.076 121.589 120.570 -0.095 0.000 2.286 211 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 211 I C 1.898 177.951 176.117 -0.108 0.000 1.115 211 I CA 1.219 62.452 61.300 -0.112 0.000 1.392 211 I CB -0.112 37.791 38.000 -0.162 0.000 1.065 211 I HN 0.126 nan 8.210 nan 0.000 0.418 212 L N 0.333 121.476 121.223 -0.134 0.000 2.554 212 L HA 0.136 4.474 4.340 -0.004 0.000 0.226 212 L C 1.423 178.252 176.870 -0.068 0.000 1.137 212 L CA 0.487 55.258 54.840 -0.114 0.000 0.863 212 L CB -0.567 41.393 42.059 -0.166 0.000 0.985 212 L HN 0.485 nan 8.230 nan 0.000 0.451 213 G N 0.831 109.598 108.800 -0.056 0.000 2.246 213 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.273 213 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.273 213 G C 0.013 174.903 174.900 -0.017 0.000 1.055 213 G CA 0.121 45.203 45.100 -0.029 0.000 0.851 213 G HN 0.191 nan 8.290 nan 0.000 0.500 214 K N -0.969 119.420 120.400 -0.019 0.000 2.328 214 K HA 0.690 5.008 4.320 -0.004 0.000 0.246 214 K C 1.148 177.754 176.600 0.010 0.000 0.955 214 K CA -0.261 56.024 56.287 -0.004 0.000 0.817 214 K CB 1.600 34.098 32.500 -0.003 0.000 1.208 214 K HN 0.279 nan 8.250 nan 0.000 0.432 215 G N -0.340 108.460 108.800 -0.001 0.000 2.887 215 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.211 215 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.211 215 G C 0.251 175.092 174.900 -0.099 0.000 1.152 215 G CA 0.251 45.350 45.100 -0.001 0.000 0.769 215 G HN 0.435 nan 8.290 nan 0.000 0.541 216 S N -0.850 114.754 115.700 -0.160 0.000 2.541 216 S HA 0.410 4.878 4.470 -0.004 0.000 0.271 216 S C 1.247 175.817 174.600 -0.050 0.000 1.133 216 S CA 0.431 58.502 58.200 -0.216 0.000 0.876 216 S CB 1.497 64.320 63.200 -0.628 0.000 1.105 216 S HN 0.292 nan 8.310 nan 0.000 0.470 217 S N 3.276 118.963 115.700 -0.021 0.000 2.474 217 S HA -0.018 4.450 4.470 -0.004 0.000 0.235 217 S C 1.366 175.943 174.600 -0.039 0.000 0.997 217 S CA 0.488 58.716 58.200 0.047 0.000 0.949 217 S CB -0.441 62.657 63.200 -0.171 0.000 0.766 217 S HN 0.758 nan 8.310 nan 0.000 0.517 218 K N 1.487 121.800 120.400 -0.145 0.000 2.147 218 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 218 K C 1.507 178.100 176.600 -0.011 0.000 1.049 218 K CA 1.486 57.693 56.287 -0.134 0.000 0.936 218 K CB -0.187 32.164 32.500 -0.248 0.000 0.722 218 K HN 0.640 nan 8.250 nan 0.000 0.446 219 E N 0.831 121.028 120.200 -0.005 0.000 2.476 219 E HA 0.025 4.373 4.350 -0.004 0.000 0.191 219 E C -0.433 176.197 176.600 0.050 0.000 1.064 219 E CA -0.008 56.408 56.400 0.027 0.000 0.866 219 E CB 0.411 30.119 29.700 0.013 0.000 0.952 219 E HN -0.042 nan 8.360 nan 0.000 0.492 220 V N 1.584 121.547 119.914 0.082 0.000 2.459 220 V HA 0.287 4.404 4.120 -0.004 0.000 0.295 220 V C 0.157 176.313 176.094 0.102 0.000 1.029 220 V CA -0.819 61.551 62.300 0.115 0.000 0.874 220 V CB 1.936 33.911 31.823 0.253 0.000 0.985 220 V HN 0.104 nan 8.190 nan 0.000 0.438 221 R N 2.044 122.592 120.500 0.080 0.000 2.643 221 R HA 0.382 4.720 4.340 -0.004 0.000 0.272 221 R C 1.056 177.402 176.300 0.077 0.000 0.995 221 R CA -0.593 55.547 56.100 0.067 0.000 1.032 221 R CB 1.454 31.782 30.300 0.047 0.000 1.126 221 R HN 0.836 nan 8.270 nan 0.000 0.505 222 E N 1.116 121.355 120.200 0.066 0.000 2.160 222 E HA -0.178 4.169 4.350 -0.004 0.000 0.195 222 E C 1.638 178.275 176.600 0.061 0.000 0.991 222 E CA 1.435 57.877 56.400 0.070 0.000 0.810 222 E CB -0.077 29.655 29.700 0.054 0.000 0.742 222 E HN 0.904 nan 8.360 nan 0.000 0.466 223 G N 1.663 110.491 108.800 0.046 0.000 2.440 223 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.218 223 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.218 223 G C 1.298 176.217 174.900 0.031 0.000 1.154 223 G CA 0.699 45.821 45.100 0.035 0.000 0.767 223 G HN 0.238 nan 8.290 nan 0.000 0.552 224 E N 0.115 120.334 120.200 0.032 0.000 2.265 224 E HA -0.017 4.331 4.350 -0.004 0.000 0.196 224 E C 2.436 179.044 176.600 0.013 0.000 0.996 224 E CA 0.121 56.530 56.400 0.016 0.000 0.832 224 E CB -0.170 29.537 29.700 0.012 0.000 0.756 224 E HN 0.423 nan 8.360 nan 0.000 0.491 225 L N 1.011 122.261 121.223 0.045 0.000 2.187 225 L HA -0.190 4.148 4.340 -0.004 0.000 0.213 225 L C 2.553 179.443 176.870 0.034 0.000 1.100 225 L CA 1.186 56.061 54.840 0.058 0.000 0.765 225 L CB -0.670 41.459 42.059 0.116 0.000 0.904 225 L HN 0.214 nan 8.230 nan 0.000 0.437 226 S N -0.430 115.285 115.700 0.025 0.000 2.469 226 S HA -0.170 4.298 4.470 -0.004 0.000 0.238 226 S C 1.727 176.325 174.600 -0.003 0.000 0.998 226 S CA 0.763 58.972 58.200 0.015 0.000 0.957 226 S CB -0.264 62.944 63.200 0.014 0.000 0.764 226 S HN 0.460 nan 8.310 nan 0.000 0.514 227 K N 0.401 120.791 120.400 -0.017 0.000 2.459 227 K HA 0.272 4.590 4.320 -0.004 0.000 0.193 227 K C 0.200 176.764 176.600 -0.060 0.000 1.030 227 K CA 0.129 56.394 56.287 -0.037 0.000 1.026 227 K CB -0.151 32.322 32.500 -0.045 0.000 0.809 227 K HN 0.417 nan 8.250 nan 0.000 0.504 228 L N 1.553 122.745 121.223 -0.052 0.000 2.399 228 L HA 0.284 4.622 4.340 -0.004 0.000 0.265 228 L C -2.268 174.576 176.870 -0.043 0.000 1.089 228 L CA -2.497 52.298 54.840 -0.074 0.000 0.802 228 L CB 0.591 42.629 42.059 -0.035 0.000 1.180 228 L HN -0.240 nan 8.230 nan 0.000 0.454 229 P HA 0.087 nan 4.420 nan 0.000 0.270 229 P C -2.108 175.230 177.300 0.062 0.000 1.223 229 P CA -0.945 62.146 63.100 -0.014 0.000 0.785 229 P CB 0.155 31.836 31.700 -0.032 0.000 0.923 230 P HA -0.226 nan 4.420 nan 0.000 0.216 230 P C 1.464 178.752 177.300 -0.020 0.000 1.167 230 P CA 1.188 64.295 63.100 0.013 0.000 0.914 230 P CB -0.241 31.456 31.700 -0.005 0.000 0.793 231 L N -1.288 119.903 121.223 -0.054 0.000 2.017 231 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 231 L C 2.390 179.098 176.870 -0.269 0.000 1.073 231 L CA 1.973 56.657 54.840 -0.260 0.000 0.745 231 L CB -1.571 40.311 42.059 -0.295 0.000 0.894 231 L HN 0.119 nan 8.230 nan 0.000 0.432 232 H N -0.674 118.338 119.070 -0.096 0.000 2.352 232 H HA -0.196 4.358 4.556 -0.004 0.000 0.299 232 H C 2.361 177.764 175.328 0.124 0.000 1.097 232 H CA 1.829 57.903 56.048 0.043 0.000 1.311 232 H CB -0.032 29.748 29.762 0.030 0.000 1.377 232 H HN 0.361 nan 8.280 nan 0.000 0.504 233 R N 1.458 122.077 120.500 0.198 0.000 2.081 233 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 233 R C 2.419 178.833 176.300 0.189 0.000 1.131 233 R CA 1.445 57.651 56.100 0.176 0.000 0.960 233 R CB -0.012 30.347 30.300 0.098 0.000 0.856 233 R HN 0.199 nan 8.270 nan 0.000 0.436 234 K N -0.216 120.236 120.400 0.086 0.000 2.026 234 K HA -0.139 4.178 4.320 -0.004 0.000 0.208 234 K C 1.973 178.768 176.600 0.325 0.000 1.048 234 K CA 1.636 57.984 56.287 0.102 0.000 0.929 234 K CB -0.185 32.264 32.500 -0.085 0.000 0.713 234 K HN 0.196 nan 8.250 nan 0.000 0.439 235 F N -0.581 119.485 119.950 0.194 0.000 2.128 235 F HA -0.150 4.375 4.527 -0.004 0.000 0.295 235 F C 2.209 178.277 175.800 0.447 0.000 1.100 235 F CA 0.179 58.354 58.000 0.292 0.000 1.260 235 F CB -0.208 38.843 39.000 0.086 0.000 1.009 235 F HN 0.024 nan 8.300 nan 0.000 0.476 236 F N 1.073 121.284 119.950 0.435 0.000 2.269 236 F HA -0.071 4.454 4.527 -0.004 0.000 0.301 236 F C 2.355 178.275 175.800 0.200 0.000 1.082 236 F CA 1.220 59.392 58.000 0.287 0.000 1.360 236 F CB -0.769 38.353 39.000 0.203 0.000 1.041 236 F HN -0.129 nan 8.300 nan 0.000 0.512 237 G N -1.208 107.795 108.800 0.338 0.000 2.422 237 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.218 237 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.218 237 G C 1.543 176.505 174.900 0.104 0.000 1.146 237 G CA 0.970 46.194 45.100 0.206 0.000 0.769 237 G HN 0.501 nan 8.290 nan 0.000 0.547 238 Y N 1.323 121.684 120.300 0.102 0.000 2.181 238 Y HA -0.059 4.488 4.550 -0.004 0.000 0.288 238 Y C 2.504 178.309 175.900 -0.158 0.000 1.146 238 Y CA 1.338 59.439 58.100 0.001 0.000 1.164 238 Y CB -0.211 38.276 38.460 0.045 0.000 0.982 238 Y HN 0.189 nan 8.280 nan 0.000 0.515 239 I N -0.798 119.493 120.570 -0.464 0.000 2.179 239 I HA -0.311 3.857 4.170 -0.004 0.000 0.242 239 I C 2.276 178.070 176.117 -0.539 0.000 1.088 239 I CA 1.372 62.279 61.300 -0.655 0.000 1.357 239 I CB -0.610 36.945 38.000 -0.742 0.000 1.051 239 I HN 0.130 nan 8.210 nan 0.000 0.409 240 V N 0.832 120.523 119.914 -0.371 0.000 2.295 240 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 240 V C 2.571 178.562 176.094 -0.172 0.000 1.049 240 V CA 1.837 64.026 62.300 -0.185 0.000 1.024 240 V CB -0.738 31.074 31.823 -0.018 0.000 0.648 240 V HN 0.368 nan 8.190 nan 0.000 0.447 241 R N -0.260 120.116 120.500 -0.208 0.000 2.096 241 R HA -0.202 4.136 4.340 -0.004 0.000 0.235 241 R C 2.344 178.498 176.300 -0.243 0.000 1.127 241 R CA 1.635 57.631 56.100 -0.174 0.000 0.968 241 R CB -0.251 29.969 30.300 -0.133 0.000 0.861 241 R HN 0.521 nan 8.270 nan 0.000 0.440 242 E N 0.947 120.865 120.200 -0.471 0.000 2.072 242 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 242 E C 1.590 178.076 176.600 -0.190 0.000 0.985 242 E CA 1.295 57.441 56.400 -0.424 0.000 0.801 242 E CB -0.078 29.175 29.700 -0.744 0.000 0.750 242 E HN 0.172 nan 8.360 nan 0.000 0.452 243 N N 0.254 118.860 118.700 -0.156 0.000 2.104 243 N HA -0.170 4.568 4.740 -0.004 0.000 0.190 243 N C 1.620 177.191 175.510 0.102 0.000 1.024 243 N CA 1.565 54.651 53.050 0.061 0.000 0.853 243 N CB -0.563 37.961 38.487 0.063 0.000 1.008 243 N HN 0.307 nan 8.380 nan 0.000 0.424 244 A N 1.371 124.200 122.820 0.015 0.000 1.933 244 A HA -0.097 4.220 4.320 -0.004 0.000 0.218 244 A C 2.257 179.830 177.584 -0.019 0.000 1.175 244 A CA 1.081 53.121 52.037 0.005 0.000 0.628 244 A CB -0.363 18.631 19.000 -0.009 0.000 0.814 244 A HN 0.240 nan 8.150 nan 0.000 0.444 245 R N -0.712 119.769 120.500 -0.032 0.000 2.092 245 R HA -0.063 4.275 4.340 -0.004 0.000 0.231 245 R C 2.002 178.296 176.300 -0.011 0.000 1.119 245 R CA 1.325 57.411 56.100 -0.023 0.000 0.970 245 R CB -0.476 29.808 30.300 -0.027 0.000 0.864 245 R HN 0.410 nan 8.270 nan 0.000 0.440 246 V N 1.597 121.518 119.914 0.013 0.000 2.343 246 V HA -0.239 3.879 4.120 -0.004 0.000 0.247 246 V C 2.293 178.375 176.094 -0.020 0.000 1.051 246 V CA 1.653 63.985 62.300 0.053 0.000 1.036 246 V CB -0.412 31.502 31.823 0.151 0.000 0.654 246 V HN 0.296 nan 8.190 nan 0.000 0.451 247 L N -0.559 120.603 121.223 -0.102 0.000 2.083 247 L HA -0.126 4.212 4.340 -0.004 0.000 0.209 247 L C 2.732 179.494 176.870 -0.179 0.000 1.083 247 L CA 1.255 55.954 54.840 -0.235 0.000 0.752 247 L CB -0.623 41.298 42.059 -0.229 0.000 0.899 247 L HN 0.317 nan 8.230 nan 0.000 0.433 248 E N -0.041 120.098 120.200 -0.102 0.000 2.106 248 E HA -0.139 4.209 4.350 -0.004 0.000 0.192 248 E C 2.378 178.932 176.600 -0.075 0.000 0.984 248 E CA 0.985 57.338 56.400 -0.079 0.000 0.806 248 E CB -0.198 29.476 29.700 -0.044 0.000 0.750 248 E HN 0.286 nan 8.360 nan 0.000 0.458 249 V N 1.433 121.314 119.914 -0.056 0.000 2.427 249 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 249 V C 2.615 178.666 176.094 -0.070 0.000 1.051 249 V CA 1.756 64.033 62.300 -0.037 0.000 1.048 249 V CB -0.505 31.323 31.823 0.009 0.000 0.666 249 V HN 0.201 nan 8.190 nan 0.000 0.456 250 R N 0.237 120.658 120.500 -0.132 0.000 2.083 250 R HA -0.210 4.128 4.340 -0.004 0.000 0.237 250 R C 2.038 178.225 176.300 -0.189 0.000 1.137 250 R CA 2.297 58.264 56.100 -0.222 0.000 0.951 250 R CB -0.394 29.590 30.300 -0.527 0.000 0.851 250 R HN 0.498 nan 8.270 nan 0.000 0.434 251 D N 0.259 120.551 120.400 -0.180 0.000 2.097 251 D HA -0.125 4.512 4.640 -0.004 0.000 0.195 251 D C 1.816 178.055 176.300 -0.101 0.000 0.989 251 D CA 1.569 55.486 54.000 -0.138 0.000 0.827 251 D CB -0.396 40.331 40.800 -0.121 0.000 0.966 251 D HN 0.411 nan 8.370 nan 0.000 0.456 252 A N 0.955 123.722 122.820 -0.088 0.000 1.908 252 A HA -0.152 4.166 4.320 -0.004 0.000 0.218 252 A C 2.437 179.969 177.584 -0.087 0.000 1.181 252 A CA 1.031 53.021 52.037 -0.077 0.000 0.627 252 A CB -0.875 18.085 19.000 -0.066 0.000 0.818 252 A HN 0.203 nan 8.150 nan 0.000 0.445 253 L N -0.862 120.311 121.223 -0.083 0.000 2.046 253 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 253 L C 2.532 179.358 176.870 -0.074 0.000 1.077 253 L CA 1.702 56.492 54.840 -0.083 0.000 0.747 253 L CB -0.396 41.639 42.059 -0.040 0.000 0.896 253 L HN 0.375 nan 8.230 nan 0.000 0.432 254 K N -0.186 120.171 120.400 -0.071 0.000 2.281 254 K HA -0.172 4.146 4.320 -0.004 0.000 0.203 254 K C 1.507 178.071 176.600 -0.059 0.000 1.046 254 K CA 1.085 57.336 56.287 -0.061 0.000 0.938 254 K CB 0.015 32.470 32.500 -0.075 0.000 0.737 254 K HN 0.408 nan 8.250 nan 0.000 0.458 255 E N -0.771 119.388 120.200 -0.068 0.000 2.481 255 E HA 0.046 4.394 4.350 -0.004 0.000 0.198 255 E C 0.589 177.145 176.600 -0.073 0.000 1.027 255 E CA 0.189 56.551 56.400 -0.063 0.000 0.900 255 E CB 0.777 30.441 29.700 -0.060 0.000 0.993 255 E HN 0.421 nan 8.360 nan 0.000 0.482 256 G N 2.869 111.613 108.800 -0.092 0.000 2.153 256 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.252 256 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.252 256 G C 0.250 175.065 174.900 -0.141 0.000 0.994 256 G CA 0.318 45.345 45.100 -0.121 0.000 0.698 256 G HN 0.219 nan 8.290 nan 0.000 0.521 257 N N 0.515 119.141 118.700 -0.123 0.000 2.895 257 N HA 0.286 5.024 4.740 -0.004 0.000 0.277 257 N C 1.538 176.951 175.510 -0.163 0.000 1.185 257 N CA 0.561 53.539 53.050 -0.119 0.000 1.106 257 N CB 0.720 39.159 38.487 -0.080 0.000 1.422 257 N HN 0.248 nan 8.380 nan 0.000 0.521 258 V N 2.339 122.097 119.914 -0.259 0.000 2.594 258 V HA -0.163 3.955 4.120 -0.004 0.000 0.253 258 V C 2.059 177.957 176.094 -0.328 0.000 1.069 258 V CA 1.987 64.054 62.300 -0.389 0.000 1.082 258 V CB -0.247 31.169 31.823 -0.677 0.000 0.680 258 V HN 0.670 nan 8.190 nan 0.000 0.469 259 E N -0.247 119.832 120.200 -0.202 0.000 2.077 259 E HA -0.308 4.040 4.350 -0.004 0.000 0.193 259 E C 2.126 178.739 176.600 0.022 0.000 0.989 259 E CA 1.725 58.135 56.400 0.017 0.000 0.800 259 E CB -0.145 29.595 29.700 0.066 0.000 0.746 259 E HN 0.716 nan 8.360 nan 0.000 0.452 260 E N 0.021 120.209 120.200 -0.020 0.000 2.072 260 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 260 E C 2.005 178.601 176.600 -0.006 0.000 0.985 260 E CA 1.200 57.596 56.400 -0.007 0.000 0.801 260 E CB -0.181 29.505 29.700 -0.024 0.000 0.750 260 E HN 0.164 nan 8.360 nan 0.000 0.452 261 V N 0.428 120.320 119.914 -0.036 0.000 2.282 261 V HA -0.264 3.854 4.120 -0.004 0.000 0.249 261 V C 2.309 178.418 176.094 0.025 0.000 1.057 261 V CA 2.075 64.364 62.300 -0.019 0.000 1.032 261 V CB -1.223 30.567 31.823 -0.056 0.000 0.645 261 V HN 0.521 nan 8.190 nan 0.000 0.447 262 G N -0.453 108.371 108.800 0.041 0.000 2.440 262 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.218 262 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.218 262 G C 1.654 176.609 174.900 0.092 0.000 1.154 262 G CA 0.987 46.150 45.100 0.105 0.000 0.767 262 G HN 0.491 nan 8.290 nan 0.000 0.552 263 K N -0.115 120.334 120.400 0.082 0.000 2.057 263 K HA 0.028 4.346 4.320 -0.004 0.000 0.207 263 K C 2.431 179.077 176.600 0.077 0.000 1.049 263 K CA 0.975 57.310 56.287 0.080 0.000 0.931 263 K CB -0.228 32.311 32.500 0.066 0.000 0.714 263 K HN 0.351 nan 8.250 nan 0.000 0.440 264 I N 0.624 121.229 120.570 0.058 0.000 2.252 264 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 264 I C 2.005 178.160 176.117 0.063 0.000 1.102 264 I CA 0.806 62.138 61.300 0.053 0.000 1.385 264 I CB -0.190 37.829 38.000 0.032 0.000 1.064 264 I HN 0.052 nan 8.210 nan 0.000 0.414 265 L N 0.331 121.592 121.223 0.064 0.000 2.042 265 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 265 L C 2.601 179.502 176.870 0.053 0.000 1.076 265 L CA 2.025 56.904 54.840 0.064 0.000 0.749 265 L CB -1.048 41.054 42.059 0.072 0.000 0.893 265 L HN 0.203 nan 8.230 nan 0.000 0.432 266 T N -1.747 112.842 114.554 0.058 0.000 2.777 266 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 266 T C 1.802 176.569 174.700 0.111 0.000 1.040 266 T CA 1.813 63.941 62.100 0.047 0.000 1.141 266 T CB -0.309 68.633 68.868 0.123 0.000 0.868 266 T HN 0.359 nan 8.240 nan 0.000 0.444 267 T N 2.010 116.660 114.554 0.161 0.000 2.746 267 T HA -0.047 4.301 4.350 -0.004 0.000 0.267 267 T C 2.373 177.173 174.700 0.166 0.000 1.039 267 T CA 1.176 63.397 62.100 0.201 0.000 1.142 267 T CB -0.512 68.439 68.868 0.139 0.000 0.866 267 T HN 0.430 nan 8.240 nan 0.000 0.444 268 A N 0.966 123.852 122.820 0.111 0.000 1.902 268 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 268 A C 1.999 179.630 177.584 0.078 0.000 1.181 268 A CA 2.186 54.294 52.037 0.118 0.000 0.623 268 A CB -0.938 18.119 19.000 0.095 0.000 0.818 268 A HN 0.659 nan 8.150 nan 0.000 0.443 269 H N -1.752 117.249 119.070 -0.115 0.000 2.319 269 H HA -0.209 4.345 4.556 -0.004 0.000 0.299 269 H C 1.798 176.958 175.328 -0.280 0.000 1.092 269 H CA 2.348 58.215 56.048 -0.301 0.000 1.302 269 H CB -0.393 29.003 29.762 -0.610 0.000 1.373 269 H HN 0.682 nan 8.280 nan 0.000 0.497 270 W N 0.218 121.544 121.300 0.043 0.000 2.465 270 W HA -0.082 4.576 4.660 -0.003 0.000 0.268 270 W C 2.153 178.665 176.519 -0.012 0.000 1.242 270 W CA 0.416 57.761 57.345 -0.000 0.000 1.248 270 W CB 0.094 29.605 29.460 0.085 0.000 1.118 270 W HN 0.301 nan 8.180 nan 0.000 0.587 271 D N 0.435 120.960 120.400 0.209 0.000 2.123 271 D HA -0.126 4.512 4.640 -0.004 0.000 0.200 271 D C 2.084 178.436 176.300 0.086 0.000 0.976 271 D CA 1.153 55.290 54.000 0.228 0.000 0.831 271 D CB -0.288 40.708 40.800 0.326 0.000 0.974 271 D HN 0.101 nan 8.370 nan 0.000 0.469 272 L N 0.138 121.295 121.223 -0.109 0.000 2.046 272 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 272 L C 2.554 179.266 176.870 -0.264 0.000 1.077 272 L CA 1.257 55.866 54.840 -0.386 0.000 0.747 272 L CB -0.339 41.483 42.059 -0.395 0.000 0.896 272 L HN 0.017 nan 8.230 nan 0.000 0.432 273 A N -0.148 122.528 122.820 -0.239 0.000 1.897 273 A HA -0.166 4.151 4.320 -0.004 0.000 0.215 273 A C 2.295 179.896 177.584 0.028 0.000 1.181 273 A CA 1.458 53.422 52.037 -0.122 0.000 0.620 273 A CB -0.186 18.787 19.000 -0.045 0.000 0.821 273 A HN 0.308 nan 8.150 nan 0.000 0.443 274 K N -0.872 119.590 120.400 0.102 0.000 2.166 274 K HA 0.049 4.367 4.320 -0.004 0.000 0.201 274 K C 1.344 178.015 176.600 0.118 0.000 1.052 274 K CA 1.038 57.397 56.287 0.119 0.000 0.969 274 K CB -0.025 32.561 32.500 0.142 0.000 0.761 274 K HN 0.368 nan 8.250 nan 0.000 0.459 275 N N -0.332 118.452 118.700 0.140 0.000 2.499 275 N HA -0.055 4.683 4.740 -0.004 0.000 0.182 275 N C 1.456 177.130 175.510 0.273 0.000 1.034 275 N CA 0.777 53.952 53.050 0.207 0.000 0.882 275 N CB -0.029 38.612 38.487 0.257 0.000 1.125 275 N HN 0.075 nan 8.380 nan 0.000 0.436 276 Y N 1.720 121.966 120.300 -0.090 0.000 2.519 276 Y HA 0.079 4.626 4.550 -0.004 0.000 0.287 276 Y C -0.015 175.718 175.900 -0.278 0.000 1.128 276 Y CA 0.392 58.302 58.100 -0.317 0.000 1.282 276 Y CB 0.088 38.045 38.460 -0.838 0.000 1.027 276 Y HN 0.050 nan 8.280 nan 0.000 0.551 277 E N -0.646 119.508 120.200 -0.077 0.000 2.252 277 E HA -0.186 4.162 4.350 -0.004 0.000 0.218 277 E C 0.239 176.684 176.600 -0.259 0.000 1.253 277 E CA 0.513 56.865 56.400 -0.081 0.000 0.705 277 E CB -1.632 28.108 29.700 0.067 0.000 1.172 277 E HN 0.363 nan 8.360 nan 0.000 0.369 278 V N -3.289 116.333 119.914 -0.486 0.000 3.159 278 V HA 0.347 4.465 4.120 -0.004 0.000 0.333 278 V C 0.573 176.073 176.094 -0.989 0.000 1.424 278 V CA 0.261 61.894 62.300 -1.112 0.000 1.125 278 V CB 1.327 32.730 31.823 -0.700 0.000 1.075 278 V HN 0.188 nan 8.190 nan 0.000 0.482 279 S N 0.345 115.736 115.700 -0.516 0.000 2.647 279 S HA 0.843 5.311 4.470 -0.004 0.000 0.284 279 S C 0.066 174.584 174.600 -0.138 0.000 1.134 279 S CA 0.363 58.400 58.200 -0.271 0.000 1.027 279 S CB 1.587 64.686 63.200 -0.170 0.000 1.180 279 S HN 1.285 nan 8.310 nan 0.000 0.521 280 C N -0.032 119.280 119.300 0.021 0.000 3.321 280 C HA 0.601 5.059 4.460 -0.004 0.000 0.329 280 C C 1.004 176.082 174.990 0.147 0.000 1.394 280 C CA -0.634 58.439 59.018 0.091 0.000 1.291 280 C CB 0.659 28.453 27.740 0.089 0.000 1.606 280 C HN 1.079 nan 8.230 nan 0.000 0.463 281 K N 0.739 121.238 120.400 0.166 0.000 2.147 281 K HA -0.138 4.180 4.320 -0.004 0.000 0.205 281 K C 1.128 177.831 176.600 0.171 0.000 1.049 281 K CA 2.385 58.808 56.287 0.226 0.000 0.936 281 K CB -0.117 32.548 32.500 0.274 0.000 0.722 281 K HN 0.769 nan 8.250 nan 0.000 0.446 282 E N 1.424 121.597 120.200 -0.045 0.000 2.077 282 E HA -0.084 4.264 4.350 -0.004 0.000 0.193 282 E C 2.025 178.746 176.600 0.202 0.000 0.989 282 E CA 1.234 57.515 56.400 -0.198 0.000 0.800 282 E CB -0.193 29.383 29.700 -0.206 0.000 0.746 282 E HN 0.249 nan 8.360 nan 0.000 0.452 283 L N 0.807 122.140 121.223 0.183 0.000 2.056 283 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 283 L C 1.727 178.735 176.870 0.230 0.000 1.078 283 L CA 1.045 56.015 54.840 0.216 0.000 0.749 283 L CB -0.324 41.846 42.059 0.186 0.000 0.901 283 L HN 0.095 nan 8.230 nan 0.000 0.433 284 D N -0.246 120.328 120.400 0.291 0.000 2.144 284 D HA -0.226 4.412 4.640 -0.004 0.000 0.199 284 D C 1.879 178.378 176.300 0.332 0.000 0.984 284 D CA 1.171 55.384 54.000 0.354 0.000 0.834 284 D CB -0.235 40.873 40.800 0.512 0.000 0.955 284 D HN 0.216 nan 8.370 nan 0.000 0.465 285 F N 0.633 120.724 119.950 0.235 0.000 2.102 285 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 285 F C 2.123 177.996 175.800 0.122 0.000 1.105 285 F CA 1.124 59.266 58.000 0.236 0.000 1.239 285 F CB -0.433 38.793 39.000 0.377 0.000 0.991 285 F HN -0.082 nan 8.300 nan 0.000 0.474 286 F N 0.509 120.518 119.950 0.098 0.000 2.095 286 F HA -0.194 4.330 4.527 -0.004 0.000 0.298 286 F C 2.090 177.730 175.800 -0.266 0.000 1.104 286 F CA 1.994 59.856 58.000 -0.230 0.000 1.232 286 F CB -0.967 37.832 39.000 -0.336 0.000 0.987 286 F HN -0.132 nan 8.300 nan 0.000 0.475 287 V N 0.789 120.509 119.914 -0.323 0.000 2.255 287 V HA -0.347 3.771 4.120 -0.004 0.000 0.247 287 V C 2.458 178.348 176.094 -0.341 0.000 1.051 287 V CA 2.391 64.408 62.300 -0.472 0.000 1.018 287 V CB -0.894 30.516 31.823 -0.688 0.000 0.641 287 V HN 0.499 nan 8.190 nan 0.000 0.445 288 E N -0.112 120.008 120.200 -0.134 0.000 2.051 288 E HA -0.252 4.096 4.350 -0.004 0.000 0.192 288 E C 2.469 178.915 176.600 -0.257 0.000 0.991 288 E CA 1.185 57.547 56.400 -0.064 0.000 0.799 288 E CB -0.010 29.706 29.700 0.025 0.000 0.748 288 E HN 0.367 nan 8.360 nan 0.000 0.449 289 R N 0.156 120.381 120.500 -0.458 0.000 2.092 289 R HA -0.044 4.294 4.340 -0.004 0.000 0.231 289 R C 2.272 178.314 176.300 -0.429 0.000 1.119 289 R CA 1.120 56.935 56.100 -0.474 0.000 0.970 289 R CB -1.020 28.886 30.300 -0.657 0.000 0.864 289 R HN 0.280 nan 8.270 nan 0.000 0.440 290 A N 1.404 123.855 122.820 -0.615 0.000 1.908 290 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 290 A C 2.397 179.785 177.584 -0.326 0.000 1.181 290 A CA 1.185 52.883 52.037 -0.565 0.000 0.627 290 A CB -0.578 17.872 19.000 -0.916 0.000 0.818 290 A HN 0.189 nan 8.150 nan 0.000 0.445 291 L N -0.902 120.158 121.223 -0.271 0.000 2.056 291 L HA -0.165 4.173 4.340 -0.004 0.000 0.207 291 L C 2.449 179.236 176.870 -0.139 0.000 1.078 291 L CA 1.241 55.987 54.840 -0.156 0.000 0.749 291 L CB -0.451 41.562 42.059 -0.077 0.000 0.901 291 L HN 0.206 nan 8.230 nan 0.000 0.433 292 K N 0.441 120.751 120.400 -0.150 0.000 2.211 292 K HA -0.032 4.285 4.320 -0.004 0.000 0.203 292 K C 1.801 178.327 176.600 -0.123 0.000 1.050 292 K CA 1.078 57.292 56.287 -0.122 0.000 0.945 292 K CB -0.239 32.188 32.500 -0.123 0.000 0.732 292 K HN 0.351 nan 8.250 nan 0.000 0.451 293 L N -0.361 120.771 121.223 -0.151 0.000 2.612 293 L HA 0.100 4.438 4.340 -0.004 0.000 0.230 293 L C 1.053 177.843 176.870 -0.133 0.000 1.140 293 L CA 0.398 55.160 54.840 -0.131 0.000 0.896 293 L CB -0.050 41.928 42.059 -0.135 0.000 1.065 293 L HN 0.365 nan 8.230 nan 0.000 0.447 294 G N -0.515 108.194 108.800 -0.152 0.000 2.211 294 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.201 294 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.201 294 G C 0.474 175.216 174.900 -0.262 0.000 0.997 294 G CA -0.197 44.789 45.100 -0.190 0.000 0.652 294 G HN 0.419 nan 8.290 nan 0.000 0.500 295 A N -0.238 122.459 122.820 -0.204 0.000 2.531 295 A HA 0.537 4.855 4.320 -0.004 0.000 0.236 295 A C 0.958 178.441 177.584 -0.169 0.000 1.062 295 A CA 0.999 52.935 52.037 -0.168 0.000 0.760 295 A CB 0.076 19.011 19.000 -0.109 0.000 0.995 295 A HN 0.653 nan 8.150 nan 0.000 0.501 296 Y N 1.772 122.067 120.300 -0.008 0.000 2.293 296 Y HA 0.207 4.755 4.550 -0.003 0.000 0.291 296 Y C 1.670 177.570 175.900 0.001 0.000 1.137 296 Y CA 1.477 59.575 58.100 -0.004 0.000 1.202 296 Y CB 0.016 38.476 38.460 -0.001 0.000 0.990 296 Y HN 0.881 nan 8.280 nan 0.000 0.537 297 G N -1.630 107.259 108.800 0.149 0.000 2.523 297 G HA2 0.651 4.609 3.960 -0.004 0.000 0.291 297 G HA3 0.651 4.609 3.960 -0.004 0.000 0.291 297 G C -2.042 172.885 174.900 0.045 0.000 1.450 297 G CA -0.210 44.940 45.100 0.082 0.000 0.790 297 G HN 0.229 nan 8.290 nan 0.000 0.496 298 A N -0.052 122.760 122.820 -0.014 0.000 2.594 298 A HA 0.995 5.313 4.320 -0.004 0.000 0.295 298 A C -0.645 176.877 177.584 -0.104 0.000 1.071 298 A CA -0.543 51.473 52.037 -0.036 0.000 0.685 298 A CB 2.279 21.183 19.000 -0.162 0.000 1.285 298 A HN 1.245 nan 8.150 nan 0.000 0.405 299 R N 0.426 120.900 120.500 -0.043 0.000 2.687 299 R HA 0.476 4.814 4.340 -0.004 0.000 0.265 299 R C -1.484 174.859 176.300 0.072 0.000 1.048 299 R CA -0.775 55.309 56.100 -0.027 0.000 0.884 299 R CB 0.898 31.238 30.300 0.066 0.000 1.258 299 R HN 1.220 nan 8.270 nan 0.000 0.469 300 L N 0.110 121.462 121.223 0.214 0.000 2.473 300 L HA 0.596 4.934 4.340 -0.004 0.000 0.268 300 L C -0.061 176.867 176.870 0.098 0.000 1.215 300 L CA 0.314 55.243 54.840 0.149 0.000 0.823 300 L CB 0.994 43.157 42.059 0.173 0.000 1.099 300 L HN 0.559 nan 8.230 nan 0.000 0.483 301 T N 0.712 115.304 114.554 0.063 0.000 2.900 301 T HA 0.741 5.089 4.350 -0.004 0.000 0.295 301 T C -0.056 174.659 174.700 0.026 0.000 1.044 301 T CA 0.395 62.518 62.100 0.039 0.000 0.995 301 T CB 0.711 69.591 68.868 0.021 0.000 1.072 301 T HN 1.690 nan 8.240 nan 0.000 0.473 302 G N 2.130 110.937 108.800 0.011 0.000 2.545 302 G HA2 0.129 4.087 3.960 -0.004 0.000 0.216 302 G HA3 0.129 4.087 3.960 -0.004 0.000 0.216 302 G C 0.973 175.889 174.900 0.026 0.000 1.314 302 G CA 0.068 45.169 45.100 0.002 0.000 0.906 302 G HN 1.377 nan 8.290 nan 0.000 0.563 303 A N -0.832 122.028 122.820 0.067 0.000 1.930 303 A HA 0.556 4.874 4.320 -0.004 0.000 0.217 303 A C 2.524 180.300 177.584 0.321 0.000 1.175 303 A CA 2.776 54.940 52.037 0.211 0.000 0.627 303 A CB -0.851 18.280 19.000 0.218 0.000 0.815 303 A HN 2.989 nan 8.150 nan 0.000 0.443 304 G N -3.206 105.697 108.800 0.171 0.000 2.447 304 G HA2 0.130 4.087 3.960 -0.004 0.000 0.220 304 G HA3 0.130 4.087 3.960 -0.004 0.000 0.220 304 G C 0.132 175.108 174.900 0.127 0.000 1.261 304 G CA -0.333 44.787 45.100 0.034 0.000 1.000 304 G HN 1.028 nan 8.290 nan 0.000 0.515 305 F N -0.267 119.718 119.950 0.059 0.000 3.100 305 F HA 0.061 4.586 4.527 -0.004 0.000 0.283 305 F C 1.841 177.641 175.800 0.001 0.000 0.900 305 F CA 2.506 60.522 58.000 0.028 0.000 1.010 305 F CB -1.315 37.700 39.000 0.024 0.000 1.029 305 F HN 2.359 nan 8.300 nan 0.000 0.637 306 G N -1.849 107.018 108.800 0.112 0.000 2.265 306 G HA2 0.526 4.484 3.960 -0.004 0.000 0.246 306 G HA3 0.526 4.484 3.960 -0.004 0.000 0.246 306 G C 0.426 175.373 174.900 0.079 0.000 1.299 306 G CA 0.252 45.381 45.100 0.047 0.000 1.117 306 G HN 1.788 nan 8.290 nan 0.000 0.485 307 G N -1.161 107.709 108.800 0.116 0.000 2.528 307 G HA2 0.236 4.194 3.960 -0.004 0.000 0.262 307 G HA3 0.236 4.194 3.960 -0.004 0.000 0.262 307 G C 0.359 175.391 174.900 0.221 0.000 1.200 307 G CA 0.963 46.176 45.100 0.189 0.000 0.951 307 G HN 2.167 nan 8.290 nan 0.000 0.566 308 S N -0.416 115.366 115.700 0.137 0.000 2.648 308 S HA 0.889 5.357 4.470 -0.004 0.000 0.305 308 S C 0.381 174.999 174.600 0.030 0.000 1.094 308 S CA 0.338 58.595 58.200 0.094 0.000 0.983 308 S CB 1.760 64.994 63.200 0.056 0.000 1.101 308 S HN 1.952 nan 8.310 nan 0.000 0.514 309 A N 1.148 123.940 122.820 -0.046 0.000 2.430 309 A HA 0.937 5.255 4.320 -0.004 0.000 0.300 309 A C -0.805 176.742 177.584 -0.061 0.000 1.124 309 A CA -0.913 51.102 52.037 -0.038 0.000 0.766 309 A CB 0.771 19.770 19.000 -0.002 0.000 1.328 309 A HN 0.899 nan 8.150 nan 0.000 0.424 310 I N -2.738 117.900 120.570 0.113 0.000 2.828 310 I HA 0.922 5.090 4.170 -0.004 0.000 0.302 310 I C -0.358 175.966 176.117 0.344 0.000 1.101 310 I CA -1.112 60.299 61.300 0.185 0.000 1.031 310 I CB 2.338 40.408 38.000 0.117 0.000 1.231 310 I HN 0.823 nan 8.210 nan 0.000 0.427 311 A N 5.569 128.598 122.820 0.347 0.000 2.422 311 A HA 0.743 5.061 4.320 -0.004 0.000 0.302 311 A C -1.037 176.684 177.584 0.228 0.000 1.041 311 A CA -0.637 51.557 52.037 0.262 0.000 0.708 311 A CB 1.512 20.655 19.000 0.239 0.000 1.257 311 A HN 0.754 nan 8.150 nan 0.000 0.414 312 L N 3.316 124.669 121.223 0.217 0.000 2.260 312 L HA 0.575 4.913 4.340 -0.004 0.000 0.289 312 L C -0.070 176.990 176.870 0.316 0.000 1.057 312 L CA -0.619 54.391 54.840 0.283 0.000 0.811 312 L CB 0.737 42.959 42.059 0.271 0.000 1.184 312 L HN 0.655 nan 8.230 nan 0.000 0.429 313 V N -0.905 119.180 119.914 0.286 0.000 3.102 313 V HA 0.541 4.658 4.120 -0.004 0.000 0.312 313 V C -0.500 175.743 176.094 0.247 0.000 1.135 313 V CA -1.121 61.304 62.300 0.209 0.000 1.022 313 V CB 2.310 34.196 31.823 0.106 0.000 1.056 313 V HN 0.434 nan 8.190 nan 0.000 0.436 314 D N 1.540 122.044 120.400 0.174 0.000 2.424 314 D HA 0.124 4.762 4.640 -0.004 0.000 0.244 314 D C 0.959 177.333 176.300 0.125 0.000 1.134 314 D CA 0.395 54.498 54.000 0.172 0.000 0.881 314 D CB 1.754 42.612 40.800 0.096 0.000 1.191 314 D HN 0.864 nan 8.370 nan 0.000 0.445 315 K N 2.223 122.697 120.400 0.124 0.000 2.074 315 K HA -0.201 4.117 4.320 -0.004 0.000 0.209 315 K C 1.084 177.733 176.600 0.082 0.000 1.048 315 K CA 1.268 57.620 56.287 0.107 0.000 0.926 315 K CB 0.236 32.796 32.500 0.099 0.000 0.713 315 K HN 0.276 nan 8.250 nan 0.000 0.444 316 E N 0.588 120.828 120.200 0.067 0.000 2.338 316 E HA -0.130 4.218 4.350 -0.004 0.000 0.197 316 E C 0.720 177.345 176.600 0.041 0.000 1.007 316 E CA 0.911 57.340 56.400 0.050 0.000 0.849 316 E CB 0.095 29.819 29.700 0.040 0.000 0.774 316 E HN 0.444 nan 8.360 nan 0.000 0.506 317 D N -0.512 119.912 120.400 0.040 0.000 2.407 317 D HA 0.153 4.791 4.640 -0.004 0.000 0.208 317 D C 1.596 177.914 176.300 0.031 0.000 1.083 317 D CA 0.486 54.499 54.000 0.022 0.000 0.844 317 D CB 0.189 40.987 40.800 -0.002 0.000 0.967 317 D HN 0.038 nan 8.370 nan 0.000 0.506 318 A N 1.344 124.199 122.820 0.059 0.000 1.873 318 A HA -0.275 4.043 4.320 -0.004 0.000 0.218 318 A C 1.996 179.613 177.584 0.056 0.000 1.193 318 A CA 1.620 53.703 52.037 0.077 0.000 0.629 318 A CB -0.477 18.588 19.000 0.109 0.000 0.826 318 A HN 0.213 nan 8.150 nan 0.000 0.447 319 E N -1.120 119.116 120.200 0.060 0.000 2.051 319 E HA -0.132 4.215 4.350 -0.004 0.000 0.192 319 E C 2.164 178.766 176.600 0.003 0.000 0.991 319 E CA 1.613 58.047 56.400 0.057 0.000 0.799 319 E CB -0.428 29.318 29.700 0.077 0.000 0.748 319 E HN 0.619 nan 8.360 nan 0.000 0.449 320 T N 1.570 116.129 114.554 0.009 0.000 2.746 320 T HA -0.129 4.219 4.350 -0.004 0.000 0.267 320 T C 2.013 176.697 174.700 -0.027 0.000 1.039 320 T CA 0.937 63.035 62.100 -0.003 0.000 1.142 320 T CB -0.189 68.680 68.868 0.002 0.000 0.866 320 T HN 0.103 nan 8.240 nan 0.000 0.444 321 I N 1.091 121.642 120.570 -0.031 0.000 2.252 321 I HA -0.093 4.075 4.170 -0.004 0.000 0.245 321 I C 2.918 179.001 176.117 -0.057 0.000 1.102 321 I CA 1.272 62.547 61.300 -0.043 0.000 1.385 321 I CB -0.747 37.232 38.000 -0.036 0.000 1.064 321 I HN 0.316 nan 8.210 nan 0.000 0.414 322 G N 0.413 109.139 108.800 -0.123 0.000 2.418 322 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.217 322 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.217 322 G C 1.511 176.144 174.900 -0.445 0.000 1.158 322 G CA 0.669 45.559 45.100 -0.351 0.000 0.771 322 G HN 0.404 nan 8.290 nan 0.000 0.545 323 E N -0.022 119.996 120.200 -0.304 0.000 2.077 323 E HA -0.096 4.252 4.350 -0.004 0.000 0.193 323 E C 2.303 178.931 176.600 0.046 0.000 0.989 323 E CA 1.050 57.424 56.400 -0.044 0.000 0.800 323 E CB -0.115 29.605 29.700 0.033 0.000 0.746 323 E HN 0.623 nan 8.360 nan 0.000 0.452 324 E N 0.730 120.944 120.200 0.023 0.000 2.077 324 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 324 E C 2.039 178.701 176.600 0.102 0.000 0.989 324 E CA 0.908 57.339 56.400 0.052 0.000 0.800 324 E CB 0.017 29.726 29.700 0.015 0.000 0.746 324 E HN 0.222 nan 8.360 nan 0.000 0.452 325 I N 0.624 121.251 120.570 0.094 0.000 2.315 325 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 325 I C 2.459 178.794 176.117 0.363 0.000 1.117 325 I CA 0.312 61.709 61.300 0.162 0.000 1.404 325 I CB -0.172 37.845 38.000 0.028 0.000 1.071 325 I HN 0.243 nan 8.210 nan 0.000 0.419 326 L N 1.197 122.665 121.223 0.409 0.000 2.046 326 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 326 L C 2.631 179.741 176.870 0.400 0.000 1.077 326 L CA 1.808 56.967 54.840 0.532 0.000 0.747 326 L CB -0.688 41.643 42.059 0.454 0.000 0.896 326 L HN 0.091 nan 8.230 nan 0.000 0.432 327 R N -0.528 120.135 120.500 0.272 0.000 2.081 327 R HA -0.172 4.166 4.340 -0.004 0.000 0.235 327 R C 2.169 178.598 176.300 0.214 0.000 1.131 327 R CA 1.857 58.078 56.100 0.202 0.000 0.960 327 R CB -0.196 30.186 30.300 0.137 0.000 0.856 327 R HN 0.538 nan 8.270 nan 0.000 0.436 328 E N -0.848 119.511 120.200 0.265 0.000 2.072 328 E HA -0.246 4.102 4.350 -0.004 0.000 0.191 328 E C 1.737 178.502 176.600 0.275 0.000 0.985 328 E CA 1.355 57.925 56.400 0.283 0.000 0.801 328 E CB -0.225 29.716 29.700 0.402 0.000 0.750 328 E HN 0.423 nan 8.360 nan 0.000 0.452 329 Y N 1.430 121.902 120.300 0.285 0.000 2.181 329 Y HA -0.183 4.364 4.550 -0.004 0.000 0.288 329 Y C 1.988 177.975 175.900 0.146 0.000 1.146 329 Y CA 1.328 59.551 58.100 0.205 0.000 1.164 329 Y CB -0.036 38.733 38.460 0.515 0.000 0.982 329 Y HN -0.057 nan 8.280 nan 0.000 0.515 330 L N 0.064 121.507 121.223 0.367 0.000 2.362 330 L HA -0.186 4.152 4.340 -0.004 0.000 0.219 330 L C 2.038 178.902 176.870 -0.011 0.000 1.134 330 L CA 1.244 56.199 54.840 0.192 0.000 0.807 330 L CB -0.391 41.785 42.059 0.196 0.000 0.927 330 L HN 0.187 nan 8.230 nan 0.000 0.447 331 K N -0.707 119.664 120.400 -0.049 0.000 2.305 331 K HA 0.015 4.332 4.320 -0.004 0.000 0.199 331 K C 2.050 178.484 176.600 -0.277 0.000 1.047 331 K CA 0.355 56.570 56.287 -0.119 0.000 0.976 331 K CB 0.240 32.700 32.500 -0.067 0.000 0.765 331 K HN 0.168 nan 8.250 nan 0.000 0.474 332 R N -0.298 119.914 120.500 -0.479 0.000 2.146 332 R HA 0.177 4.515 4.340 -0.004 0.000 0.206 332 R C 0.288 175.871 176.300 -1.196 0.000 1.049 332 R CA 0.651 56.199 56.100 -0.922 0.000 1.029 332 R CB 0.327 29.791 30.300 -1.395 0.000 0.949 332 R HN 0.022 nan 8.270 nan 0.000 0.471 333 F N 0.870 120.490 119.950 -0.550 0.000 2.561 333 F HA 0.371 4.896 4.527 -0.003 0.000 0.321 333 F C -1.439 174.046 175.800 -0.524 0.000 1.065 333 F CA -2.329 55.324 58.000 -0.578 0.000 0.934 333 F CB 1.805 40.382 39.000 -0.705 0.000 1.215 333 F HN -0.187 nan 8.300 nan 0.000 0.471 334 P HA 0.018 nan 4.420 nan 0.000 0.249 334 P C -0.663 176.357 177.300 -0.465 0.000 1.229 334 P CA 0.302 63.054 63.100 -0.579 0.000 0.788 334 P CB 0.015 31.293 31.700 -0.703 0.000 1.072 335 W N 1.289 122.664 121.300 0.125 0.000 2.183 335 W HA 0.322 4.980 4.660 -0.003 0.000 0.348 335 W C 0.853 177.421 176.519 0.081 0.000 1.257 335 W CA -1.048 56.352 57.345 0.090 0.000 1.324 335 W CB 0.434 29.934 29.460 0.067 0.000 1.144 335 W HN -0.337 nan 8.180 nan 0.000 0.622 336 K N 2.256 122.815 120.400 0.265 0.000 2.307 336 K HA 0.383 4.701 4.320 -0.004 0.000 0.240 336 K C 0.234 176.837 176.600 0.006 0.000 1.214 336 K CA -0.404 55.957 56.287 0.123 0.000 1.149 336 K CB -0.317 32.250 32.500 0.113 0.000 1.668 336 K HN 0.470 nan 8.250 nan 0.000 0.314 337 A N 2.492 125.294 122.820 -0.029 0.000 2.425 337 A HA 0.327 4.645 4.320 -0.004 0.000 0.242 337 A C 0.052 177.420 177.584 -0.360 0.000 1.077 337 A CA -0.001 51.825 52.037 -0.353 0.000 0.781 337 A CB 0.426 19.119 19.000 -0.512 0.000 1.020 337 A HN 0.636 nan 8.150 nan 0.000 0.494 338 R N -0.482 119.696 120.500 -0.536 0.000 2.739 338 R HA 0.531 4.869 4.340 -0.004 0.000 0.271 338 R C -1.508 174.353 176.300 -0.732 0.000 1.010 338 R CA -0.779 54.987 56.100 -0.556 0.000 0.897 338 R CB 2.012 32.045 30.300 -0.444 0.000 1.236 338 R HN 1.038 nan 8.270 nan 0.000 0.466 339 H N -0.631 117.994 119.070 -0.743 0.000 2.690 339 H HA 0.725 5.279 4.556 -0.004 0.000 0.368 339 H C -1.287 173.650 175.328 -0.651 0.000 1.150 339 H CA -0.849 54.911 56.048 -0.480 0.000 1.174 339 H CB 1.248 30.957 29.762 -0.089 0.000 1.684 339 H HN 0.311 nan 8.280 nan 0.000 0.538 340 F N 0.903 120.898 119.950 0.075 0.000 2.588 340 F HA 0.470 4.995 4.527 -0.003 0.000 0.310 340 F C -0.664 175.190 175.800 0.090 0.000 1.082 340 F CA -1.058 56.959 58.000 0.029 0.000 0.929 340 F CB 1.849 40.821 39.000 -0.046 0.000 1.254 340 F HN 0.449 nan 8.300 nan 0.000 0.455 341 I N 3.749 124.476 120.570 0.262 0.000 2.330 341 I HA 0.544 4.712 4.170 -0.004 0.000 0.289 341 I C -0.625 175.568 176.117 0.127 0.000 1.001 341 I CA -0.938 60.472 61.300 0.184 0.000 1.193 341 I CB 1.326 39.419 38.000 0.155 0.000 1.345 341 I HN 0.454 nan 8.210 nan 0.000 0.461 342 V N 3.330 123.290 119.914 0.077 0.000 3.046 342 V HA 0.759 4.877 4.120 -0.004 0.000 0.316 342 V C -0.669 175.406 176.094 -0.032 0.000 1.104 342 V CA -0.556 61.744 62.300 -0.001 0.000 1.006 342 V CB 1.994 33.776 31.823 -0.068 0.000 1.058 342 V HN 0.858 nan 8.190 nan 0.000 0.440 343 E N 1.886 122.048 120.200 -0.062 0.000 2.343 343 E HA 0.632 4.980 4.350 -0.004 0.000 0.270 343 E C -3.086 173.435 176.600 -0.131 0.000 0.895 343 E CA -2.505 53.843 56.400 -0.087 0.000 0.767 343 E CB 2.431 32.128 29.700 -0.005 0.000 1.248 343 E HN 0.542 nan 8.360 nan 0.000 0.440 344 P HA -0.045 nan 4.420 nan 0.000 0.267 344 P C -0.509 176.762 177.300 -0.049 0.000 1.209 344 P CA 0.236 63.251 63.100 -0.141 0.000 0.763 344 P CB 0.950 32.557 31.700 -0.156 0.000 0.816 345 S N 1.871 117.551 115.700 -0.033 0.000 2.745 345 S HA 0.472 4.940 4.470 -0.004 0.000 0.306 345 S C -0.422 174.196 174.600 0.031 0.000 1.137 345 S CA -0.863 57.345 58.200 0.013 0.000 0.900 345 S CB 0.942 64.161 63.200 0.031 0.000 1.176 345 S HN 0.212 nan 8.310 nan 0.000 0.520 346 D N 0.696 121.127 120.400 0.051 0.000 2.357 346 D HA 0.461 5.099 4.640 -0.004 0.000 0.242 346 D C 0.892 177.225 176.300 0.056 0.000 1.153 346 D CA 0.364 54.385 54.000 0.036 0.000 0.918 346 D CB 0.577 41.389 40.800 0.020 0.000 1.181 346 D HN 0.750 nan 8.370 nan 0.000 0.435 347 G N -0.349 108.465 108.800 0.024 0.000 2.570 347 G HA2 0.232 4.189 3.960 -0.004 0.000 0.276 347 G HA3 0.232 4.189 3.960 -0.004 0.000 0.276 347 G C -0.064 174.841 174.900 0.009 0.000 1.346 347 G CA -0.516 44.589 45.100 0.008 0.000 1.034 347 G HN 0.382 nan 8.290 nan 0.000 0.512 348 V N 0.162 120.068 119.914 -0.013 0.000 2.814 348 V HA 0.479 4.596 4.120 -0.004 0.000 0.307 348 V C 0.989 177.060 176.094 -0.038 0.000 1.089 348 V CA 1.901 64.196 62.300 -0.008 0.000 1.212 348 V CB 0.548 32.353 31.823 -0.030 0.000 0.912 348 V HN 1.623 nan 8.190 nan 0.000 0.497 349 G N 5.129 113.909 108.800 -0.032 0.000 2.441 349 G HA2 0.315 4.273 3.960 -0.004 0.000 0.225 349 G HA3 0.315 4.273 3.960 -0.004 0.000 0.225 349 G C -0.994 173.870 174.900 -0.059 0.000 1.200 349 G CA -0.350 44.719 45.100 -0.051 0.000 0.947 349 G HN 1.277 nan 8.290 nan 0.000 0.484 350 I N 0.000 120.530 120.570 -0.067 0.000 2.984 350 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 350 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 350 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494