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 1xqe_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVADKADNAF MMICTALVLF MTIPGIALFY GGLIRGKNVL SMLTQVTVTF DATA SEQUENCE ALVCILWVVY GYSLAFGEGN NFFGNINWLM LKNIELTAVM GSIYQYIHVA DATA SEQUENCE FQGSFACITV GLIVGALAER IRFSAVLIFV VVWLTLSYIP IAHMVWGGGL DATA SEQUENCE LASHGALDFA GGTVVHINAA IAGLVGAYLI GXXXXXXXXX XXPHNLPMVF DATA SEQUENCE TGTAILYIGW FGFNAGSAGT ANEIAALAFV NTVVATAAAI LGWIFGEWAL DATA SEQUENCE RGKPSLLGAC SGAIAGLVGV TPACGYIGVG GALIIGVVAG LAGLWGVTMX DATA SEQUENCE XXXXXXDDPC DVFGVHGVCG IVGCIMTGIF AASSLGGVGF AEGVTMGHQL DATA SEQUENCE LVQLESIAIT IVWSGVVAFI GYKLADLTVG LRVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.564 177.584 -0.033 0.000 1.274 3 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 3 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 4 V N 2.545 122.427 119.914 -0.054 0.000 2.513 4 V HA 0.808 4.927 4.120 -0.003 0.000 0.299 4 V C 0.702 176.704 176.094 -0.154 0.000 1.035 4 V CA 0.130 62.384 62.300 -0.077 0.000 0.889 4 V CB 1.610 33.404 31.823 -0.047 0.000 0.988 4 V HN 2.026 nan 8.190 nan 0.000 0.440 5 A N 4.656 127.307 122.820 -0.281 0.000 2.440 5 A HA 0.353 4.671 4.320 -0.003 0.000 0.251 5 A C 0.020 177.441 177.584 -0.272 0.000 1.089 5 A CA -0.180 51.590 52.037 -0.445 0.000 0.779 5 A CB 0.171 18.494 19.000 -1.128 0.000 1.022 5 A HN 0.876 nan 8.150 nan 0.000 0.492 6 D N 2.052 122.331 120.400 -0.202 0.000 2.280 6 D HA 0.160 4.798 4.640 -0.003 0.000 0.243 6 D C 0.744 176.982 176.300 -0.104 0.000 1.129 6 D CA -0.222 53.706 54.000 -0.121 0.000 0.848 6 D CB 0.882 41.628 40.800 -0.091 0.000 1.107 6 D HN 0.545 nan 8.370 nan 0.000 0.471 7 K N 2.378 122.742 120.400 -0.061 0.000 2.209 7 K HA -0.115 4.203 4.320 -0.003 0.000 0.204 7 K C 1.720 178.321 176.600 0.002 0.000 1.048 7 K CA 0.887 57.164 56.287 -0.016 0.000 0.940 7 K CB 0.135 32.641 32.500 0.010 0.000 0.729 7 K HN 0.438 nan 8.250 nan 0.000 0.451 8 A N 2.069 124.882 122.820 -0.011 0.000 1.902 8 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 8 A C 1.607 179.209 177.584 0.031 0.000 1.181 8 A CA 1.815 53.851 52.037 -0.000 0.000 0.623 8 A CB -0.300 18.679 19.000 -0.034 0.000 0.818 8 A HN 0.163 nan 8.150 nan 0.000 0.443 9 D N 0.020 120.424 120.400 0.006 0.000 2.149 9 D HA -0.105 4.533 4.640 -0.003 0.000 0.201 9 D C 1.635 177.971 176.300 0.060 0.000 0.972 9 D CA 0.916 54.943 54.000 0.045 0.000 0.835 9 D CB -0.426 40.363 40.800 -0.018 0.000 0.966 9 D HN 0.325 nan 8.370 nan 0.000 0.476 10 N N 1.202 119.909 118.700 0.011 0.000 2.036 10 N HA -0.161 4.577 4.740 -0.003 0.000 0.195 10 N C 1.811 177.359 175.510 0.063 0.000 1.037 10 N CA 1.613 54.682 53.050 0.031 0.000 0.855 10 N CB -0.544 37.972 38.487 0.049 0.000 1.033 10 N HN 0.139 nan 8.380 nan 0.000 0.423 11 A N 0.710 123.576 122.820 0.077 0.000 1.865 11 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 11 A C 2.192 179.846 177.584 0.118 0.000 1.191 11 A CA 1.322 53.411 52.037 0.086 0.000 0.623 11 A CB -1.132 17.917 19.000 0.082 0.000 0.826 11 A HN 0.297 nan 8.150 nan 0.000 0.444 12 F N 0.004 119.946 119.950 -0.013 0.000 2.126 12 F HA -0.200 4.325 4.527 -0.003 0.000 0.299 12 F C 2.218 178.007 175.800 -0.019 0.000 1.096 12 F CA 2.022 60.016 58.000 -0.010 0.000 1.255 12 F CB -0.166 38.819 39.000 -0.026 0.000 0.997 12 F HN 0.110 nan 8.300 nan 0.000 0.479 13 M N -0.918 118.628 119.600 -0.090 0.000 2.388 13 M HA -0.079 4.399 4.480 -0.003 0.000 0.265 13 M C 2.188 178.414 176.300 -0.124 0.000 1.088 13 M CA 1.071 56.218 55.300 -0.256 0.000 1.134 13 M CB -0.997 31.476 32.600 -0.211 0.000 1.384 13 M HN 0.270 nan 8.290 nan 0.000 0.447 14 M N -0.167 119.413 119.600 -0.033 0.000 2.132 14 M HA -0.161 4.317 4.480 -0.003 0.000 0.263 14 M C 1.906 178.208 176.300 0.003 0.000 1.065 14 M CA 1.163 56.471 55.300 0.014 0.000 1.122 14 M CB -0.241 32.380 32.600 0.035 0.000 1.365 14 M HN 0.104 nan 8.290 nan 0.000 0.411 15 I N -0.207 120.347 120.570 -0.027 0.000 2.252 15 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 15 I C 2.505 178.597 176.117 -0.043 0.000 1.102 15 I CA 1.243 62.527 61.300 -0.027 0.000 1.385 15 I CB -1.615 36.380 38.000 -0.009 0.000 1.064 15 I HN 0.397 nan 8.210 nan 0.000 0.414 16 C N 0.754 119.964 119.300 -0.151 0.000 2.425 16 C HA -0.152 4.306 4.460 -0.003 0.000 0.277 16 C C 3.008 178.103 174.990 0.175 0.000 1.280 16 C CA 1.438 60.417 59.018 -0.065 0.000 1.744 16 C CB -1.156 26.410 27.740 -0.290 0.000 1.989 16 C HN 0.537 nan 8.230 nan 0.000 0.491 17 T N 1.207 115.886 114.554 0.207 0.000 2.708 17 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 17 T C 2.182 176.947 174.700 0.110 0.000 1.037 17 T CA 1.646 63.884 62.100 0.230 0.000 1.146 17 T CB -0.505 68.483 68.868 0.200 0.000 0.865 17 T HN 0.636 nan 8.240 nan 0.000 0.435 18 A N 1.418 124.281 122.820 0.072 0.000 1.917 18 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 18 A C 2.335 179.958 177.584 0.065 0.000 1.182 18 A CA 1.422 53.486 52.037 0.045 0.000 0.633 18 A CB -1.017 17.983 19.000 -0.001 0.000 0.819 18 A HN 0.481 nan 8.150 nan 0.000 0.448 19 L N -0.612 120.661 121.223 0.083 0.000 2.042 19 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 19 L C 2.540 179.496 176.870 0.143 0.000 1.076 19 L CA 1.355 56.286 54.840 0.152 0.000 0.749 19 L CB -0.565 41.586 42.059 0.154 0.000 0.893 19 L HN 0.282 nan 8.230 nan 0.000 0.432 20 V N -0.140 119.816 119.914 0.070 0.000 2.358 20 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 20 V C 2.381 178.451 176.094 -0.039 0.000 1.047 20 V CA 1.397 63.666 62.300 -0.052 0.000 1.035 20 V CB -0.396 31.317 31.823 -0.183 0.000 0.658 20 V HN 0.336 nan 8.190 nan 0.000 0.452 21 L N -1.099 120.147 121.223 0.039 0.000 2.042 21 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 21 L C 2.442 179.361 176.870 0.081 0.000 1.076 21 L CA 1.732 56.626 54.840 0.091 0.000 0.749 21 L CB -0.723 41.424 42.059 0.147 0.000 0.893 21 L HN 0.311 nan 8.230 nan 0.000 0.432 22 F N 0.712 120.622 119.950 -0.066 0.000 2.154 22 F HA -0.284 4.241 4.527 -0.003 0.000 0.301 22 F C 2.445 178.177 175.800 -0.112 0.000 1.087 22 F CA 1.501 59.455 58.000 -0.078 0.000 1.274 22 F CB -0.382 38.596 39.000 -0.038 0.000 1.009 22 F HN 0.008 nan 8.300 nan 0.000 0.485 23 M N -1.091 118.451 119.600 -0.097 0.000 2.202 23 M HA -0.217 4.261 4.480 -0.003 0.000 0.262 23 M C 1.843 177.992 176.300 -0.251 0.000 1.063 23 M CA 2.174 57.319 55.300 -0.259 0.000 1.097 23 M CB -0.605 31.796 32.600 -0.331 0.000 1.382 23 M HN 0.053 nan 8.290 nan 0.000 0.413 24 T N -0.017 114.419 114.554 -0.197 0.000 2.866 24 T HA 0.155 4.503 4.350 -0.003 0.000 0.250 24 T C 0.828 175.374 174.700 -0.258 0.000 1.033 24 T CA 0.583 62.563 62.100 -0.201 0.000 1.145 24 T CB 0.337 69.111 68.868 -0.155 0.000 0.866 24 T HN 0.041 nan 8.240 nan 0.000 0.434 25 I N 3.493 123.876 120.570 -0.312 0.000 2.388 25 I HA 0.273 4.441 4.170 -0.003 0.000 0.281 25 I C -2.077 173.989 176.117 -0.086 0.000 1.046 25 I CA -2.555 58.563 61.300 -0.303 0.000 1.187 25 I CB 1.065 38.727 38.000 -0.562 0.000 1.351 25 I HN 0.088 nan 8.210 nan 0.000 0.472 26 P HA 0.181 nan 4.420 nan 0.000 0.282 26 P C 1.251 178.443 177.300 -0.179 0.000 1.373 26 P CA 0.141 63.160 63.100 -0.134 0.000 1.001 26 P CB 1.029 32.689 31.700 -0.067 0.000 1.489 27 G N 1.844 110.472 108.800 -0.287 0.000 2.586 27 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 27 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 27 G C 1.295 176.107 174.900 -0.148 0.000 1.216 27 G CA 0.929 45.861 45.100 -0.280 0.000 0.786 27 G HN 0.262 nan 8.290 nan 0.000 0.583 28 I N 1.632 122.116 120.570 -0.143 0.000 2.439 28 I HA 0.131 4.299 4.170 -0.003 0.000 0.251 28 I C 2.976 179.136 176.117 0.071 0.000 1.139 28 I CA 1.020 62.263 61.300 -0.094 0.000 1.438 28 I CB -0.402 37.537 38.000 -0.101 0.000 1.085 28 I HN 0.211 nan 8.210 nan 0.000 0.427 29 A N 0.231 123.079 122.820 0.047 0.000 1.902 29 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 29 A C 2.292 179.929 177.584 0.088 0.000 1.181 29 A CA 1.827 53.918 52.037 0.089 0.000 0.623 29 A CB -0.924 18.084 19.000 0.014 0.000 0.818 29 A HN 0.466 nan 8.150 nan 0.000 0.443 30 L N -2.320 118.921 121.223 0.031 0.000 2.156 30 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 30 L C 2.443 179.323 176.870 0.015 0.000 1.095 30 L CA 1.133 55.983 54.840 0.016 0.000 0.770 30 L CB -0.510 41.534 42.059 -0.025 0.000 0.914 30 L HN 0.507 nan 8.230 nan 0.000 0.439 31 F N 0.416 120.285 119.950 -0.136 0.000 2.046 31 F HA -0.314 4.211 4.527 -0.003 0.000 0.297 31 F C 2.374 178.091 175.800 -0.139 0.000 1.123 31 F CA 1.812 59.690 58.000 -0.204 0.000 1.199 31 F CB -0.413 38.376 39.000 -0.352 0.000 0.972 31 F HN -0.063 nan 8.300 nan 0.000 0.474 32 Y N 0.517 120.886 120.300 0.115 0.000 2.352 32 Y HA 0.029 4.577 4.550 -0.003 0.000 0.292 32 Y C 2.671 178.561 175.900 -0.017 0.000 1.136 32 Y CA 0.881 58.997 58.100 0.026 0.000 1.227 32 Y CB -1.393 37.129 38.460 0.104 0.000 0.991 32 Y HN 0.165 nan 8.280 nan 0.000 0.545 33 G N -0.543 108.350 108.800 0.154 0.000 2.442 33 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.219 33 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.219 33 G C 1.988 176.972 174.900 0.141 0.000 1.141 33 G CA 0.978 46.158 45.100 0.134 0.000 0.763 33 G HN 0.513 nan 8.290 nan 0.000 0.554 34 G N -0.067 108.710 108.800 -0.038 0.000 2.623 34 G HA2 0.136 4.094 3.960 -0.003 0.000 0.214 34 G HA3 0.136 4.094 3.960 -0.003 0.000 0.214 34 G C 1.606 176.415 174.900 -0.151 0.000 1.138 34 G CA 0.044 45.020 45.100 -0.206 0.000 0.794 34 G HN 0.415 nan 8.290 nan 0.000 0.535 35 L N 0.484 121.664 121.223 -0.071 0.000 2.298 35 L HA 0.348 4.687 4.340 -0.003 0.000 0.209 35 L C 1.464 178.381 176.870 0.079 0.000 1.084 35 L CA 0.056 54.870 54.840 -0.043 0.000 0.816 35 L CB -0.107 41.901 42.059 -0.084 0.000 0.967 35 L HN 0.289 nan 8.230 nan 0.000 0.460 36 I N -2.708 117.944 120.570 0.136 0.000 2.797 36 I HA 0.283 4.452 4.170 -0.003 0.000 0.310 36 I C 0.418 176.578 176.117 0.072 0.000 0.990 36 I CA -0.852 60.500 61.300 0.087 0.000 1.228 36 I CB 0.773 38.799 38.000 0.043 0.000 1.406 36 I HN -0.052 nan 8.210 nan 0.000 0.534 37 R N 2.144 122.621 120.500 -0.038 0.000 2.679 37 R HA 0.057 4.396 4.340 -0.003 0.000 0.268 37 R C 1.328 177.402 176.300 -0.376 0.000 1.044 37 R CA 0.778 56.786 56.100 -0.152 0.000 1.105 37 R CB 0.680 30.924 30.300 -0.094 0.000 0.989 37 R HN 1.027 nan 8.270 nan 0.000 0.447 38 G N 2.824 111.246 108.800 -0.629 0.000 2.469 38 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.220 38 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.220 38 G C 1.177 175.910 174.900 -0.279 0.000 1.136 38 G CA 1.222 45.922 45.100 -0.666 0.000 0.759 38 G HN 0.673 nan 8.290 nan 0.000 0.562 39 K N -0.189 120.103 120.400 -0.180 0.000 2.486 39 K HA 0.143 4.461 4.320 -0.003 0.000 0.194 39 K C 1.450 178.005 176.600 -0.074 0.000 1.033 39 K CA 0.974 57.201 56.287 -0.099 0.000 1.004 39 K CB 0.077 32.533 32.500 -0.073 0.000 0.798 39 K HN 0.124 nan 8.250 nan 0.000 0.495 40 N N 0.457 119.105 118.700 -0.087 0.000 2.254 40 N HA 0.027 4.765 4.740 -0.003 0.000 0.190 40 N C 1.388 176.881 175.510 -0.029 0.000 1.107 40 N CA 0.257 53.277 53.050 -0.049 0.000 0.869 40 N CB 0.534 38.992 38.487 -0.048 0.000 0.983 40 N HN -0.006 nan 8.380 nan 0.000 0.487 41 V N 1.800 121.687 119.914 -0.044 0.000 2.295 41 V HA -0.176 3.942 4.120 -0.003 0.000 0.246 41 V C 2.391 178.499 176.094 0.024 0.000 1.049 41 V CA 1.309 63.612 62.300 0.004 0.000 1.024 41 V CB -0.484 31.348 31.823 0.016 0.000 0.648 41 V HN 0.236 nan 8.190 nan 0.000 0.447 42 L N 0.218 121.450 121.223 0.015 0.000 2.046 42 L HA -0.181 4.158 4.340 -0.003 0.000 0.208 42 L C 2.716 179.615 176.870 0.048 0.000 1.077 42 L CA 2.024 56.881 54.840 0.029 0.000 0.747 42 L CB -0.779 41.290 42.059 0.017 0.000 0.896 42 L HN 0.477 nan 8.230 nan 0.000 0.432 43 S N -0.296 115.433 115.700 0.047 0.000 2.387 43 S HA -0.199 4.269 4.470 -0.003 0.000 0.226 43 S C 2.084 176.739 174.600 0.093 0.000 1.026 43 S CA 0.898 59.148 58.200 0.084 0.000 0.972 43 S CB -0.143 63.099 63.200 0.069 0.000 0.814 43 S HN 0.317 nan 8.310 nan 0.000 0.477 44 M N 1.253 120.881 119.600 0.048 0.000 2.086 44 M HA -0.025 4.453 4.480 -0.003 0.000 0.261 44 M C 1.922 178.251 176.300 0.048 0.000 1.067 44 M CA 1.600 56.917 55.300 0.028 0.000 1.116 44 M CB -1.086 31.522 32.600 0.013 0.000 1.348 44 M HN 0.443 nan 8.290 nan 0.000 0.407 45 L N -0.471 120.788 121.223 0.060 0.000 2.083 45 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 45 L C 2.299 179.217 176.870 0.079 0.000 1.083 45 L CA 1.688 56.564 54.840 0.060 0.000 0.752 45 L CB -1.251 40.839 42.059 0.052 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 T N -0.976 113.649 114.554 0.117 0.000 2.708 46 T HA -0.220 4.129 4.350 -0.003 0.000 0.266 46 T C 1.911 176.758 174.700 0.244 0.000 1.037 46 T CA 1.261 63.476 62.100 0.192 0.000 1.146 46 T CB -0.199 68.810 68.868 0.236 0.000 0.865 46 T HN 0.374 nan 8.240 nan 0.000 0.435 47 Q N 0.255 120.157 119.800 0.171 0.000 2.084 47 Q HA -0.073 4.266 4.340 -0.003 0.000 0.202 47 Q C 2.618 178.599 176.000 -0.030 0.000 0.978 47 Q CA 1.139 56.901 55.803 -0.069 0.000 0.844 47 Q CB -0.461 28.176 28.738 -0.168 0.000 0.898 47 Q HN 0.345 nan 8.270 nan 0.000 0.426 48 V N 0.657 120.582 119.914 0.019 0.000 2.343 48 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 48 V C 2.189 178.332 176.094 0.082 0.000 1.051 48 V CA 2.164 64.486 62.300 0.037 0.000 1.036 48 V CB -0.747 31.096 31.823 0.032 0.000 0.654 48 V HN 0.440 nan 8.190 nan 0.000 0.451 49 T N -0.254 114.352 114.554 0.087 0.000 2.737 49 T HA -0.134 4.215 4.350 -0.003 0.000 0.265 49 T C 1.909 176.743 174.700 0.223 0.000 1.038 49 T CA 1.634 63.809 62.100 0.124 0.000 1.144 49 T CB -0.150 68.775 68.868 0.095 0.000 0.866 49 T HN 0.294 nan 8.240 nan 0.000 0.434 50 V N 2.220 122.250 119.914 0.193 0.000 2.379 50 V HA -0.130 3.988 4.120 -0.003 0.000 0.245 50 V C 2.996 179.169 176.094 0.132 0.000 1.044 50 V CA 2.012 64.432 62.300 0.199 0.000 1.036 50 V CB -1.202 30.820 31.823 0.332 0.000 0.664 50 V HN 0.709 nan 8.190 nan 0.000 0.453 51 T N -1.772 112.828 114.554 0.075 0.000 2.951 51 T HA -0.175 4.174 4.350 -0.003 0.000 0.268 51 T C 1.789 176.544 174.700 0.092 0.000 1.073 51 T CA 1.308 63.436 62.100 0.047 0.000 1.134 51 T CB -0.534 68.337 68.868 0.005 0.000 0.884 51 T HN 0.373 nan 8.240 nan 0.000 0.479 52 F N 2.988 122.933 119.950 -0.009 0.000 2.075 52 F HA 0.132 4.657 4.527 -0.003 0.000 0.297 52 F C 2.607 178.403 175.800 -0.006 0.000 1.113 52 F CA 0.982 58.971 58.000 -0.017 0.000 1.218 52 F CB -0.986 38.008 39.000 -0.010 0.000 0.984 52 F HN 0.249 nan 8.300 nan 0.000 0.472 53 A N 0.631 123.462 122.820 0.018 0.000 1.883 53 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 53 A C 2.158 179.676 177.584 -0.110 0.000 1.186 53 A CA 1.872 53.858 52.037 -0.085 0.000 0.624 53 A CB -1.428 17.622 19.000 0.083 0.000 0.822 53 A HN 0.546 nan 8.150 nan 0.000 0.444 54 L N -0.073 121.130 121.223 -0.034 0.000 2.042 54 L HA -0.133 4.206 4.340 -0.003 0.000 0.210 54 L C 2.391 179.225 176.870 -0.061 0.000 1.076 54 L CA 2.056 56.884 54.840 -0.019 0.000 0.749 54 L CB -0.577 41.494 42.059 0.021 0.000 0.893 54 L HN 0.158 nan 8.230 nan 0.000 0.432 55 V N -1.197 118.656 119.914 -0.102 0.000 2.307 55 V HA -0.336 3.782 4.120 -0.003 0.000 0.245 55 V C 2.644 178.660 176.094 -0.130 0.000 1.045 55 V CA 1.842 64.076 62.300 -0.110 0.000 1.024 55 V CB -0.744 30.992 31.823 -0.146 0.000 0.651 55 V HN 0.651 nan 8.190 nan 0.000 0.449 56 C N -0.139 119.001 119.300 -0.267 0.000 2.403 56 C HA -0.166 4.292 4.460 -0.003 0.000 0.277 56 C C 2.578 177.527 174.990 -0.068 0.000 1.248 56 C CA 0.625 59.511 59.018 -0.221 0.000 1.762 56 C CB -1.021 26.497 27.740 -0.369 0.000 2.014 56 C HN 0.470 nan 8.230 nan 0.000 0.486 57 I N 0.576 121.098 120.570 -0.080 0.000 2.277 57 I HA -0.082 4.086 4.170 -0.003 0.000 0.243 57 I C 2.384 178.454 176.117 -0.079 0.000 1.094 57 I CA 1.590 62.859 61.300 -0.051 0.000 1.393 57 I CB -1.369 36.612 38.000 -0.033 0.000 1.078 57 I HN 0.338 nan 8.210 nan 0.000 0.417 58 L N -0.756 120.398 121.223 -0.114 0.000 2.131 58 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 58 L C 2.604 179.247 176.870 -0.378 0.000 1.092 58 L CA 1.297 55.941 54.840 -0.327 0.000 0.759 58 L CB -0.587 41.306 42.059 -0.276 0.000 0.903 58 L HN 0.451 nan 8.230 nan 0.000 0.435 59 W N 0.525 121.653 121.300 -0.287 0.000 2.355 59 W HA -0.193 4.465 4.660 -0.003 0.000 0.309 59 W C 2.138 178.598 176.519 -0.098 0.000 1.206 59 W CA 1.617 58.864 57.345 -0.163 0.000 1.284 59 W CB 0.064 29.464 29.460 -0.101 0.000 1.145 59 W HN -0.070 nan 8.180 nan 0.000 0.502 60 V N 0.427 120.324 119.914 -0.027 0.000 2.548 60 V HA -0.257 3.861 4.120 -0.003 0.000 0.249 60 V C 2.099 178.130 176.094 -0.104 0.000 1.055 60 V CA 1.373 63.613 62.300 -0.100 0.000 1.065 60 V CB -0.679 31.113 31.823 -0.051 0.000 0.681 60 V HN 0.021 nan 8.190 nan 0.000 0.462 61 V N 0.172 120.018 119.914 -0.113 0.000 2.307 61 V HA -0.210 3.908 4.120 -0.003 0.000 0.245 61 V C 1.896 178.017 176.094 0.046 0.000 1.045 61 V CA 2.779 65.060 62.300 -0.033 0.000 1.024 61 V CB -0.542 31.283 31.823 0.004 0.000 0.651 61 V HN 0.874 nan 8.190 nan 0.000 0.449 62 Y N -2.320 117.963 120.300 -0.029 0.000 2.532 62 Y HA 0.545 5.094 4.550 -0.002 0.000 0.282 62 Y C 1.815 177.646 175.900 -0.115 0.000 1.013 62 Y CA 0.272 58.343 58.100 -0.048 0.000 1.159 62 Y CB -0.527 37.909 38.460 -0.040 0.000 1.393 62 Y HN -0.045 nan 8.280 nan 0.000 0.580 63 G N 0.823 109.399 108.800 -0.374 0.000 2.394 63 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.214 63 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.214 63 G C 1.385 175.840 174.900 -0.743 0.000 1.176 63 G CA 1.232 46.124 45.100 -0.347 0.000 0.786 63 G HN 0.480 nan 8.290 nan 0.000 0.533 64 Y N 1.680 121.189 120.300 -1.317 0.000 2.181 64 Y HA -0.122 4.426 4.550 -0.003 0.000 0.288 64 Y C 3.081 178.907 175.900 -0.123 0.000 1.146 64 Y CA 1.759 59.236 58.100 -1.038 0.000 1.164 64 Y CB -0.426 37.528 38.460 -0.842 0.000 0.982 64 Y HN 0.240 nan 8.280 nan 0.000 0.515 65 S N -0.285 115.394 115.700 -0.034 0.000 2.368 65 S HA -0.155 4.313 4.470 -0.003 0.000 0.225 65 S C 1.980 176.531 174.600 -0.081 0.000 1.030 65 S CA 1.591 59.847 58.200 0.093 0.000 0.999 65 S CB -0.544 62.758 63.200 0.170 0.000 0.844 65 S HN 0.534 nan 8.310 nan 0.000 0.459 66 L N 0.555 121.733 121.223 -0.074 0.000 2.313 66 L HA 0.112 4.451 4.340 -0.003 0.000 0.214 66 L C 2.652 179.437 176.870 -0.142 0.000 1.119 66 L CA 0.879 55.672 54.840 -0.078 0.000 0.809 66 L CB -0.390 41.661 42.059 -0.012 0.000 0.933 66 L HN 0.407 nan 8.230 nan 0.000 0.449 67 A N -0.870 121.851 122.820 -0.165 0.000 1.911 67 A HA -0.001 4.318 4.320 -0.003 0.000 0.212 67 A C 1.663 179.024 177.584 -0.373 0.000 1.189 67 A CA 0.977 52.871 52.037 -0.238 0.000 0.639 67 A CB -0.248 18.683 19.000 -0.116 0.000 0.839 67 A HN 0.324 nan 8.150 nan 0.000 0.449 68 F N -0.153 119.748 119.950 -0.081 0.000 2.724 68 F HA 0.308 4.834 4.527 -0.002 0.000 0.306 68 F C 1.634 177.464 175.800 0.050 0.000 1.100 68 F CA -0.290 57.703 58.000 -0.012 0.000 1.255 68 F CB -0.028 38.853 39.000 -0.198 0.000 1.072 68 F HN 0.210 nan 8.300 nan 0.000 0.589 69 G N 0.581 109.352 108.800 -0.047 0.000 2.636 69 G HA2 0.120 4.078 3.960 -0.003 0.000 0.246 69 G HA3 0.120 4.078 3.960 -0.003 0.000 0.246 69 G C -0.515 174.288 174.900 -0.161 0.000 1.216 69 G CA -0.374 44.477 45.100 -0.414 0.000 0.854 69 G HN 0.209 nan 8.290 nan 0.000 0.572 70 E N 0.128 120.194 120.200 -0.223 0.000 2.259 70 E HA 0.495 4.843 4.350 -0.003 0.000 0.281 70 E C 0.691 177.215 176.600 -0.126 0.000 1.037 70 E CA 0.119 56.471 56.400 -0.080 0.000 0.854 70 E CB 0.678 30.333 29.700 -0.075 0.000 1.051 70 E HN 0.498 nan 8.360 nan 0.000 0.409 71 G N 4.089 112.832 108.800 -0.095 0.000 3.038 71 G HA2 0.072 4.030 3.960 -0.003 0.000 0.168 71 G HA3 0.072 4.030 3.960 -0.003 0.000 0.168 71 G C -0.415 174.377 174.900 -0.181 0.000 1.559 71 G CA 0.180 45.170 45.100 -0.183 0.000 0.990 71 G HN 0.652 nan 8.290 nan 0.000 0.765 72 N N -0.868 117.661 118.700 -0.285 0.000 3.294 72 N HA 0.303 5.042 4.740 -0.003 0.000 0.355 72 N C 0.361 175.782 175.510 -0.149 0.000 1.497 72 N CA -0.644 52.271 53.050 -0.225 0.000 0.707 72 N CB 0.340 38.643 38.487 -0.306 0.000 1.732 72 N HN 0.049 nan 8.380 nan 0.000 0.640 73 N N -1.255 117.293 118.700 -0.253 0.000 2.459 73 N HA 0.078 4.816 4.740 -0.003 0.000 0.181 73 N C -0.014 175.103 175.510 -0.655 0.000 1.046 73 N CA 0.871 53.608 53.050 -0.522 0.000 0.904 73 N CB -0.256 37.735 38.487 -0.826 0.000 0.964 73 N HN 0.455 nan 8.380 nan 0.000 0.444 74 F N -1.190 118.720 119.950 -0.066 0.000 2.619 74 F HA 0.254 4.780 4.527 -0.001 0.000 0.281 74 F C 0.422 176.205 175.800 -0.028 0.000 1.065 74 F CA -0.419 57.568 58.000 -0.020 0.000 1.304 74 F CB 0.170 39.240 39.000 0.117 0.000 1.059 74 F HN -0.187 nan 8.300 nan 0.000 0.648 75 F N -1.587 118.275 119.950 -0.147 0.000 2.664 75 F HA 0.855 5.380 4.527 -0.004 0.000 0.317 75 F C 0.426 175.631 175.800 -0.992 0.000 1.108 75 F CA -1.632 56.021 58.000 -0.577 0.000 0.957 75 F CB 0.351 39.215 39.000 -0.226 0.000 1.365 75 F HN -0.058 nan 8.300 nan 0.000 0.475 76 G N 0.527 108.945 108.800 -0.637 0.000 3.311 76 G HA2 0.420 4.379 3.960 -0.003 0.000 0.169 76 G HA3 0.420 4.379 3.960 -0.003 0.000 0.169 76 G C -1.023 173.816 174.900 -0.103 0.000 1.852 76 G CA 0.104 44.950 45.100 -0.424 0.000 1.010 76 G HN 1.057 nan 8.290 nan 0.000 0.530 77 N N -2.024 116.597 118.700 -0.132 0.000 3.157 77 N HA 0.428 5.166 4.740 -0.003 0.000 0.291 77 N C -0.205 175.244 175.510 -0.101 0.000 1.515 77 N CA -0.651 52.343 53.050 -0.094 0.000 0.807 77 N CB 1.131 39.507 38.487 -0.184 0.000 1.672 77 N HN 0.529 nan 8.380 nan 0.000 0.592 78 I N -3.873 116.649 120.570 -0.081 0.000 3.816 78 I HA 0.470 4.638 4.170 -0.003 0.000 0.334 78 I C -0.303 175.796 176.117 -0.030 0.000 1.551 78 I CA -0.557 60.718 61.300 -0.041 0.000 1.153 78 I CB -0.513 37.465 38.000 -0.037 0.000 1.197 78 I HN 0.402 nan 8.210 nan 0.000 0.439 79 N N 0.477 119.108 118.700 -0.116 0.000 2.446 79 N HA 0.008 4.746 4.740 -0.003 0.000 0.179 79 N C 0.193 175.767 175.510 0.107 0.000 1.054 79 N CA 0.376 53.374 53.050 -0.087 0.000 0.905 79 N CB 0.109 38.461 38.487 -0.226 0.000 0.973 79 N HN 0.469 nan 8.380 nan 0.000 0.448 80 W N 1.302 122.635 121.300 0.055 0.000 2.937 80 W HA 0.364 5.023 4.660 -0.002 0.000 0.435 80 W C -0.611 175.941 176.519 0.056 0.000 0.912 80 W CA -1.112 56.279 57.345 0.076 0.000 2.209 80 W CB -0.924 28.618 29.460 0.136 0.000 1.144 80 W HN -0.049 nan 8.180 nan 0.000 0.762 81 L N 2.034 123.391 121.223 0.222 0.000 2.534 81 L HA -0.050 4.288 4.340 -0.003 0.000 0.271 81 L C 1.256 178.197 176.870 0.119 0.000 1.178 81 L CA 0.595 55.525 54.840 0.150 0.000 0.907 81 L CB -0.045 42.080 42.059 0.111 0.000 1.164 81 L HN 0.084 nan 8.230 nan 0.000 0.482 82 M N 4.463 124.110 119.600 0.079 0.000 2.751 82 M HA -0.251 4.227 4.480 -0.003 0.000 0.199 82 M C 0.721 177.032 176.300 0.018 0.000 0.550 82 M CA 0.489 55.811 55.300 0.036 0.000 0.640 82 M CB -1.619 31.008 32.600 0.046 0.000 2.351 82 M HN 0.729 nan 8.290 nan 0.000 0.613 83 L N -2.139 119.097 121.223 0.022 0.000 4.040 83 L HA -0.262 4.076 4.340 -0.003 0.000 0.410 83 L C 0.808 177.709 176.870 0.053 0.000 1.187 83 L CA 1.056 55.872 54.840 -0.039 0.000 0.956 83 L CB -1.545 40.351 42.059 -0.272 0.000 2.022 83 L HN 0.513 nan 8.230 nan 0.000 0.897 84 K N 1.536 122.014 120.400 0.130 0.000 2.414 84 K HA 0.044 4.362 4.320 -0.003 0.000 0.272 84 K C 1.194 177.928 176.600 0.224 0.000 0.993 84 K CA 0.472 56.849 56.287 0.150 0.000 0.964 84 K CB 0.315 32.900 32.500 0.141 0.000 0.925 84 K HN 0.326 nan 8.250 nan 0.000 0.487 85 N N 0.985 119.793 118.700 0.181 0.000 2.828 85 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 85 N C -0.804 174.812 175.510 0.176 0.000 1.044 85 N CA 1.147 54.326 53.050 0.215 0.000 0.851 85 N CB -1.257 37.416 38.487 0.310 0.000 1.136 85 N HN 0.516 nan 8.380 nan 0.000 0.572 86 I N 1.703 122.305 120.570 0.053 0.000 2.337 86 I HA 0.096 4.265 4.170 -0.003 0.000 0.285 86 I C 0.695 176.849 176.117 0.063 0.000 1.041 86 I CA -0.444 60.826 61.300 -0.049 0.000 1.199 86 I CB 0.822 38.691 38.000 -0.219 0.000 1.370 86 I HN -0.144 nan 8.210 nan 0.000 0.470 87 E N 4.084 124.306 120.200 0.038 0.000 2.442 87 E HA -0.081 4.268 4.350 -0.003 0.000 0.262 87 E C 0.887 177.451 176.600 -0.060 0.000 1.004 87 E CA -0.089 56.312 56.400 0.002 0.000 0.928 87 E CB 1.394 31.100 29.700 0.010 0.000 0.937 87 E HN 0.453 nan 8.360 nan 0.000 0.446 88 L N 3.972 125.083 121.223 -0.186 0.000 2.079 88 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 88 L C 2.096 178.742 176.870 -0.374 0.000 1.081 88 L CA 2.417 56.995 54.840 -0.437 0.000 0.752 88 L CB -0.881 40.912 42.059 -0.444 0.000 0.896 88 L HN 0.664 nan 8.230 nan 0.000 0.433 89 T N -2.801 111.632 114.554 -0.202 0.000 3.144 89 T HA 0.422 4.770 4.350 -0.003 0.000 0.249 89 T C 0.849 175.645 174.700 0.161 0.000 1.089 89 T CA 0.116 62.170 62.100 -0.076 0.000 0.989 89 T CB -0.653 68.201 68.868 -0.022 0.000 0.992 89 T HN 0.384 nan 8.240 nan 0.000 0.540 90 A N 1.261 124.139 122.820 0.096 0.000 2.498 90 A HA 0.527 4.846 4.320 -0.003 0.000 0.239 90 A C 0.117 177.800 177.584 0.166 0.000 1.068 90 A CA -0.291 51.810 52.037 0.108 0.000 0.766 90 A CB 0.159 19.188 19.000 0.048 0.000 1.003 90 A HN 0.379 nan 8.150 nan 0.000 0.497 91 V N 3.446 123.409 119.914 0.080 0.000 2.495 91 V HA 0.529 4.648 4.120 -0.003 0.000 0.298 91 V C -0.197 175.878 176.094 -0.031 0.000 1.031 91 V CA -0.345 61.958 62.300 0.005 0.000 0.871 91 V CB 1.492 33.282 31.823 -0.055 0.000 0.988 91 V HN 0.963 nan 8.190 nan 0.000 0.432 92 M N 4.859 124.413 119.600 -0.077 0.000 2.134 92 M HA 0.730 5.209 4.480 -0.003 0.000 0.310 92 M C 0.460 176.659 176.300 -0.168 0.000 0.966 92 M CA 1.013 56.222 55.300 -0.151 0.000 0.922 92 M CB 0.781 33.208 32.600 -0.289 0.000 1.537 92 M HN 1.022 nan 8.290 nan 0.000 0.424 93 G N 3.244 111.966 108.800 -0.129 0.000 2.601 93 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.306 93 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.306 93 G C 0.347 175.190 174.900 -0.095 0.000 1.172 93 G CA 0.652 45.690 45.100 -0.102 0.000 0.966 93 G HN 1.506 nan 8.290 nan 0.000 0.542 94 S N 0.358 115.996 115.700 -0.103 0.000 2.663 94 S HA 0.619 5.087 4.470 -0.003 0.000 0.243 94 S C 0.586 175.087 174.600 -0.165 0.000 1.009 94 S CA 0.517 58.646 58.200 -0.118 0.000 0.988 94 S CB -0.287 62.859 63.200 -0.090 0.000 0.896 94 S HN 1.610 nan 8.310 nan 0.000 0.502 95 I N -2.679 117.792 120.570 -0.166 0.000 3.002 95 I HA 0.685 4.853 4.170 -0.003 0.000 0.310 95 I C -1.024 174.983 176.117 -0.183 0.000 1.087 95 I CA -1.779 59.409 61.300 -0.187 0.000 1.017 95 I CB 0.849 38.799 38.000 -0.082 0.000 1.226 95 I HN -0.151 nan 8.210 nan 0.000 0.443 96 Y N 2.095 122.388 120.300 -0.011 0.000 2.717 96 Y HA -0.025 4.523 4.550 -0.003 0.000 0.330 96 Y C 1.717 177.631 175.900 0.024 0.000 1.217 96 Y CA 0.483 58.582 58.100 -0.003 0.000 1.506 96 Y CB 0.399 38.855 38.460 -0.007 0.000 1.268 96 Y HN 0.693 nan 8.280 nan 0.000 0.561 97 Q N 2.133 122.052 119.800 0.198 0.000 2.181 97 Q HA -0.253 4.085 4.340 -0.003 0.000 0.205 97 Q C 1.209 177.261 176.000 0.087 0.000 0.980 97 Q CA 1.709 57.568 55.803 0.093 0.000 0.862 97 Q CB -0.206 28.527 28.738 -0.007 0.000 0.905 97 Q HN 0.849 nan 8.270 nan 0.000 0.429 98 Y N 0.475 120.738 120.300 -0.062 0.000 2.207 98 Y HA -0.240 4.308 4.550 -0.003 0.000 0.287 98 Y C 1.918 177.784 175.900 -0.056 0.000 1.156 98 Y CA 1.406 59.442 58.100 -0.107 0.000 1.182 98 Y CB -0.119 38.288 38.460 -0.089 0.000 0.979 98 Y HN 0.195 nan 8.280 nan 0.000 0.521 99 I N -1.416 119.258 120.570 0.174 0.000 2.315 99 I HA -0.328 3.840 4.170 -0.003 0.000 0.248 99 I C 2.578 178.744 176.117 0.082 0.000 1.117 99 I CA 1.495 62.862 61.300 0.113 0.000 1.404 99 I CB -0.573 37.493 38.000 0.110 0.000 1.071 99 I HN 0.328 nan 8.210 nan 0.000 0.419 100 H N 1.151 120.201 119.070 -0.034 0.000 2.353 100 H HA -0.132 4.422 4.556 -0.003 0.000 0.300 100 H C 2.307 177.591 175.328 -0.073 0.000 1.090 100 H CA 1.879 57.894 56.048 -0.055 0.000 1.327 100 H CB 0.235 29.956 29.762 -0.069 0.000 1.383 100 H HN 0.115 nan 8.280 nan 0.000 0.508 101 V N 1.376 121.107 119.914 -0.305 0.000 2.255 101 V HA -0.306 3.813 4.120 -0.003 0.000 0.247 101 V C 3.054 179.130 176.094 -0.031 0.000 1.051 101 V CA 1.869 63.875 62.300 -0.488 0.000 1.018 101 V CB -1.226 30.114 31.823 -0.805 0.000 0.641 101 V HN 0.589 nan 8.190 nan 0.000 0.445 102 A N -0.855 121.935 122.820 -0.051 0.000 1.898 102 A HA -0.196 4.123 4.320 -0.003 0.000 0.216 102 A C 2.105 179.692 177.584 0.005 0.000 1.181 102 A CA 1.851 53.886 52.037 -0.003 0.000 0.620 102 A CB -0.672 18.343 19.000 0.025 0.000 0.819 102 A HN 0.504 nan 8.150 nan 0.000 0.442 103 F N 0.618 120.491 119.950 -0.128 0.000 2.102 103 F HA -0.188 4.337 4.527 -0.003 0.000 0.298 103 F C 2.519 178.218 175.800 -0.168 0.000 1.105 103 F CA 2.141 60.061 58.000 -0.133 0.000 1.239 103 F CB -0.174 38.712 39.000 -0.190 0.000 0.991 103 F HN 0.188 nan 8.300 nan 0.000 0.474 104 Q N 0.233 119.874 119.800 -0.266 0.000 2.119 104 Q HA -0.078 4.260 4.340 -0.003 0.000 0.201 104 Q C 2.554 178.224 176.000 -0.550 0.000 0.972 104 Q CA 1.327 56.931 55.803 -0.333 0.000 0.847 104 Q CB -1.332 27.332 28.738 -0.124 0.000 0.903 104 Q HN 0.571 nan 8.270 nan 0.000 0.433 105 G N 1.108 109.460 108.800 -0.747 0.000 2.422 105 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 105 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 105 G C 1.652 176.107 174.900 -0.741 0.000 1.146 105 G CA 1.418 45.648 45.100 -1.450 0.000 0.769 105 G HN 0.519 nan 8.290 nan 0.000 0.547 106 S N 0.006 115.470 115.700 -0.393 0.000 2.423 106 S HA 0.026 4.494 4.470 -0.003 0.000 0.231 106 S C 2.032 176.488 174.600 -0.240 0.000 1.014 106 S CA 0.751 58.809 58.200 -0.236 0.000 0.965 106 S CB -0.443 62.667 63.200 -0.150 0.000 0.785 106 S HN 0.169 nan 8.310 nan 0.000 0.495 107 F N 2.577 122.241 119.950 -0.478 0.000 2.146 107 F HA 0.214 4.739 4.527 -0.003 0.000 0.298 107 F C 2.881 178.471 175.800 -0.350 0.000 1.096 107 F CA 0.374 58.195 58.000 -0.299 0.000 1.275 107 F CB -1.105 37.765 39.000 -0.217 0.000 1.008 107 F HN 0.298 nan 8.300 nan 0.000 0.480 108 A N -0.754 121.747 122.820 -0.532 0.000 1.917 108 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 108 A C 2.361 179.649 177.584 -0.493 0.000 1.182 108 A CA 2.014 53.461 52.037 -0.983 0.000 0.633 108 A CB -1.546 16.823 19.000 -1.051 0.000 0.819 108 A HN 0.490 nan 8.150 nan 0.000 0.448 109 C N -1.393 117.708 119.300 -0.332 0.000 2.432 109 C HA -0.096 4.363 4.460 -0.003 0.000 0.277 109 C C 2.467 177.430 174.990 -0.045 0.000 1.249 109 C CA 1.121 60.071 59.018 -0.113 0.000 1.725 109 C CB -1.279 26.479 27.740 0.029 0.000 2.028 109 C HN 0.691 nan 8.230 nan 0.000 0.477 110 I N 1.061 121.561 120.570 -0.116 0.000 2.439 110 I HA -0.115 4.053 4.170 -0.003 0.000 0.251 110 I C 2.300 178.353 176.117 -0.105 0.000 1.139 110 I CA 1.749 62.964 61.300 -0.142 0.000 1.438 110 I CB -0.644 37.186 38.000 -0.284 0.000 1.085 110 I HN 0.278 nan 8.210 nan 0.000 0.427 111 T N -0.298 114.216 114.554 -0.066 0.000 2.737 111 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 111 T C 2.036 176.768 174.700 0.053 0.000 1.038 111 T CA 1.767 63.897 62.100 0.049 0.000 1.144 111 T CB -0.460 68.523 68.868 0.193 0.000 0.866 111 T HN 0.182 nan 8.240 nan 0.000 0.434 112 V N 1.485 121.421 119.914 0.037 0.000 2.358 112 V HA -0.082 4.036 4.120 -0.003 0.000 0.246 112 V C 2.878 178.984 176.094 0.020 0.000 1.047 112 V CA 1.915 64.240 62.300 0.043 0.000 1.035 112 V CB -1.352 30.506 31.823 0.059 0.000 0.658 112 V HN 0.607 nan 8.190 nan 0.000 0.452 113 G N -0.181 108.634 108.800 0.025 0.000 2.440 113 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.218 113 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.218 113 G C 1.583 176.529 174.900 0.075 0.000 1.154 113 G CA 0.968 46.093 45.100 0.042 0.000 0.767 113 G HN 0.468 nan 8.290 nan 0.000 0.552 114 L N -0.082 121.163 121.223 0.037 0.000 2.042 114 L HA -0.069 4.270 4.340 -0.003 0.000 0.210 114 L C 2.842 179.730 176.870 0.031 0.000 1.076 114 L CA 0.854 55.735 54.840 0.068 0.000 0.749 114 L CB -0.340 41.655 42.059 -0.107 0.000 0.893 114 L HN 0.245 nan 8.230 nan 0.000 0.432 115 I N -1.409 119.131 120.570 -0.051 0.000 2.233 115 I HA -0.197 3.971 4.170 -0.003 0.000 0.243 115 I C 2.385 178.407 176.117 -0.158 0.000 1.093 115 I CA 0.762 61.992 61.300 -0.115 0.000 1.380 115 I CB -0.273 37.633 38.000 -0.157 0.000 1.067 115 I HN -0.050 nan 8.210 nan 0.000 0.413 116 V N 1.132 120.982 119.914 -0.106 0.000 2.453 116 V HA -0.143 3.975 4.120 -0.003 0.000 0.247 116 V C 2.597 178.570 176.094 -0.201 0.000 1.048 116 V CA 2.063 64.291 62.300 -0.120 0.000 1.049 116 V CB -1.296 30.495 31.823 -0.053 0.000 0.672 116 V HN 0.563 nan 8.190 nan 0.000 0.457 117 G N -0.230 108.433 108.800 -0.228 0.000 2.442 117 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.219 117 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.219 117 G C 1.738 176.050 174.900 -0.980 0.000 1.141 117 G CA 1.064 45.912 45.100 -0.421 0.000 0.763 117 G HN 0.599 nan 8.290 nan 0.000 0.554 118 A N 0.069 122.191 122.820 -1.163 0.000 1.930 118 A HA 0.249 4.567 4.320 -0.003 0.000 0.217 118 A C 2.261 179.612 177.584 -0.387 0.000 1.175 118 A CA 1.040 52.575 52.037 -0.837 0.000 0.627 118 A CB -0.188 18.550 19.000 -0.437 0.000 0.815 118 A HN 0.358 nan 8.150 nan 0.000 0.443 119 L N -1.548 119.489 121.223 -0.309 0.000 2.590 119 L HA 0.177 4.515 4.340 -0.003 0.000 0.227 119 L C 2.679 179.442 176.870 -0.178 0.000 1.099 119 L CA 0.478 55.185 54.840 -0.221 0.000 0.872 119 L CB -0.152 41.770 42.059 -0.228 0.000 1.088 119 L HN 0.362 nan 8.230 nan 0.000 0.479 120 A N 0.675 123.389 122.820 -0.176 0.000 1.927 120 A HA -0.305 4.013 4.320 -0.003 0.000 0.220 120 A C 2.163 179.699 177.584 -0.079 0.000 1.185 120 A CA 2.210 54.176 52.037 -0.119 0.000 0.639 120 A CB -0.482 18.458 19.000 -0.100 0.000 0.820 120 A HN 0.496 nan 8.150 nan 0.000 0.451 121 E N -0.481 119.669 120.200 -0.084 0.000 2.147 121 E HA -0.269 4.079 4.350 -0.003 0.000 0.199 121 E C 2.069 178.634 176.600 -0.059 0.000 1.005 121 E CA 1.747 58.111 56.400 -0.061 0.000 0.810 121 E CB -0.039 29.621 29.700 -0.066 0.000 0.736 121 E HN 0.720 nan 8.360 nan 0.000 0.460 122 R N -0.530 119.921 120.500 -0.082 0.000 2.254 122 R HA 0.291 4.629 4.340 -0.003 0.000 0.193 122 R C 0.897 177.150 176.300 -0.079 0.000 0.929 122 R CA -0.097 55.952 56.100 -0.084 0.000 1.038 122 R CB 0.508 30.740 30.300 -0.114 0.000 1.009 122 R HN 0.150 nan 8.270 nan 0.000 0.512 123 I N 1.721 122.244 120.570 -0.078 0.000 2.437 123 I HA 0.177 4.345 4.170 -0.003 0.000 0.298 123 I C 0.113 176.220 176.117 -0.016 0.000 0.984 123 I CA -1.066 60.197 61.300 -0.063 0.000 1.214 123 I CB 1.220 39.169 38.000 -0.085 0.000 1.365 123 I HN 0.008 nan 8.210 nan 0.000 0.469 124 R N 5.020 125.525 120.500 0.008 0.000 2.640 124 R HA -0.066 4.272 4.340 -0.003 0.000 0.270 124 R C 0.467 176.823 176.300 0.093 0.000 1.024 124 R CA 0.371 56.507 56.100 0.059 0.000 1.085 124 R CB 0.408 30.739 30.300 0.053 0.000 0.963 124 R HN 0.735 nan 8.270 nan 0.000 0.426 125 F N 2.511 122.468 119.950 0.012 0.000 2.069 125 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 125 F C 2.488 178.310 175.800 0.036 0.000 1.113 125 F CA 2.421 60.434 58.000 0.023 0.000 1.214 125 F CB -0.096 38.916 39.000 0.019 0.000 0.978 125 F HN 0.735 nan 8.300 nan 0.000 0.474 126 S N 0.323 116.203 115.700 0.300 0.000 2.419 126 S HA -0.141 4.327 4.470 -0.003 0.000 0.233 126 S C 2.135 176.798 174.600 0.106 0.000 1.016 126 S CA 0.715 59.035 58.200 0.199 0.000 0.974 126 S CB -1.013 62.279 63.200 0.154 0.000 0.786 126 S HN 0.424 nan 8.310 nan 0.000 0.492 127 A N 1.271 124.142 122.820 0.084 0.000 1.898 127 A HA 0.076 4.394 4.320 -0.003 0.000 0.216 127 A C 2.406 180.039 177.584 0.081 0.000 1.181 127 A CA 1.443 53.525 52.037 0.075 0.000 0.620 127 A CB -1.170 17.867 19.000 0.062 0.000 0.819 127 A HN 0.518 nan 8.150 nan 0.000 0.442 128 V N 0.009 119.934 119.914 0.019 0.000 2.626 128 V HA -0.159 3.959 4.120 -0.003 0.000 0.252 128 V C 2.332 178.451 176.094 0.043 0.000 1.067 128 V CA 1.771 64.081 62.300 0.018 0.000 1.081 128 V CB -0.417 31.336 31.823 -0.116 0.000 0.686 128 V HN 0.581 nan 8.190 nan 0.000 0.468 129 L N -0.784 120.434 121.223 -0.007 0.000 2.027 129 L HA -0.140 4.198 4.340 -0.003 0.000 0.206 129 L C 2.352 179.257 176.870 0.058 0.000 1.074 129 L CA 1.819 56.672 54.840 0.022 0.000 0.745 129 L CB -0.509 41.583 42.059 0.055 0.000 0.898 129 L HN 0.254 nan 8.230 nan 0.000 0.433 130 I N -0.560 120.054 120.570 0.073 0.000 2.163 130 I HA -0.359 3.809 4.170 -0.003 0.000 0.243 130 I C 2.538 178.691 176.117 0.061 0.000 1.085 130 I CA 1.654 62.994 61.300 0.067 0.000 1.347 130 I CB -0.366 37.676 38.000 0.071 0.000 1.044 130 I HN 0.164 nan 8.210 nan 0.000 0.408 131 F N 1.259 121.180 119.950 -0.049 0.000 2.134 131 F HA -0.203 4.322 4.527 -0.003 0.000 0.299 131 F C 2.328 178.118 175.800 -0.016 0.000 1.097 131 F CA 1.600 59.527 58.000 -0.122 0.000 1.264 131 F CB -0.462 38.361 39.000 -0.295 0.000 1.001 131 F HN -0.229 nan 8.300 nan 0.000 0.479 132 V N -0.073 119.787 119.914 -0.090 0.000 2.343 132 V HA -0.302 3.817 4.120 -0.003 0.000 0.247 132 V C 2.422 178.485 176.094 -0.052 0.000 1.051 132 V CA 1.671 63.917 62.300 -0.089 0.000 1.036 132 V CB -0.770 31.084 31.823 0.051 0.000 0.654 132 V HN 0.321 nan 8.190 nan 0.000 0.451 133 V N -0.283 119.624 119.914 -0.013 0.000 2.261 133 V HA -0.243 3.876 4.120 -0.003 0.000 0.246 133 V C 2.415 178.515 176.094 0.011 0.000 1.047 133 V CA 2.130 64.453 62.300 0.037 0.000 1.015 133 V CB -0.561 31.296 31.823 0.057 0.000 0.642 133 V HN 0.401 nan 8.190 nan 0.000 0.446 134 V N -1.409 118.473 119.914 -0.053 0.000 2.287 134 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 134 V C 1.984 178.030 176.094 -0.079 0.000 1.053 134 V CA 2.567 64.829 62.300 -0.063 0.000 1.027 134 V CB -0.716 31.066 31.823 -0.068 0.000 0.646 134 V HN 0.769 nan 8.190 nan 0.000 0.447 135 W N 0.023 121.065 121.300 -0.430 0.000 2.443 135 W HA -0.059 4.599 4.660 -0.003 0.000 0.296 135 W C 2.193 178.641 176.519 -0.119 0.000 1.202 135 W CA 1.405 58.504 57.345 -0.411 0.000 1.312 135 W CB -0.215 28.634 29.460 -1.017 0.000 1.120 135 W HN 0.183 nan 8.180 nan 0.000 0.536 136 L N 0.466 121.747 121.223 0.097 0.000 2.012 136 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 136 L C 2.313 179.229 176.870 0.076 0.000 1.073 136 L CA 2.841 57.746 54.840 0.108 0.000 0.748 136 L CB -1.241 40.914 42.059 0.159 0.000 0.891 136 L HN -0.091 nan 8.230 nan 0.000 0.431 137 T N -0.322 114.291 114.554 0.099 0.000 2.746 137 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 137 T C 1.745 176.463 174.700 0.029 0.000 1.039 137 T CA 1.944 64.124 62.100 0.134 0.000 1.142 137 T CB -0.201 68.737 68.868 0.116 0.000 0.866 137 T HN 0.306 nan 8.240 nan 0.000 0.444 138 L N -0.414 120.788 121.223 -0.034 0.000 2.638 138 L HA 0.311 4.650 4.340 -0.003 0.000 0.232 138 L C 2.342 179.271 176.870 0.098 0.000 1.099 138 L CA 0.223 55.076 54.840 0.022 0.000 0.883 138 L CB 0.128 42.185 42.059 -0.004 0.000 1.136 138 L HN 0.185 nan 8.230 nan 0.000 0.492 139 S N -1.234 114.319 115.700 -0.245 0.000 2.811 139 S HA -0.020 4.449 4.470 -0.003 0.000 0.237 139 S C 1.750 176.021 174.600 -0.549 0.000 1.038 139 S CA -0.033 57.929 58.200 -0.397 0.000 0.881 139 S CB -0.100 62.482 63.200 -1.030 0.000 0.815 139 S HN 0.335 nan 8.310 nan 0.000 0.582 140 Y N 2.397 122.231 120.300 -0.777 0.000 2.114 140 Y HA -0.006 4.542 4.550 -0.003 0.000 0.284 140 Y C 1.935 177.728 175.900 -0.178 0.000 1.143 140 Y CA 1.921 59.751 58.100 -0.451 0.000 1.135 140 Y CB -0.421 37.883 38.460 -0.259 0.000 0.980 140 Y HN 0.277 nan 8.280 nan 0.000 0.499 141 I N 0.284 120.864 120.570 0.016 0.000 2.127 141 I HA -0.281 3.888 4.170 -0.003 0.000 0.241 141 I C -0.672 175.361 176.117 -0.141 0.000 1.075 141 I CA 1.655 62.983 61.300 0.047 0.000 1.334 141 I CB -1.518 36.575 38.000 0.155 0.000 1.040 141 I HN 0.226 nan 8.210 nan 0.000 0.405 142 P HA -0.132 nan 4.420 nan 0.000 0.216 142 P C 1.845 178.860 177.300 -0.475 0.000 1.153 142 P CA 1.565 64.534 63.100 -0.218 0.000 0.848 142 P CB -0.003 31.596 31.700 -0.169 0.000 0.787 143 I N -0.673 119.507 120.570 -0.650 0.000 2.252 143 I HA -0.220 3.948 4.170 -0.003 0.000 0.245 143 I C 2.350 178.091 176.117 -0.627 0.000 1.102 143 I CA 1.312 62.209 61.300 -0.671 0.000 1.385 143 I CB -0.814 36.816 38.000 -0.618 0.000 1.064 143 I HN -0.096 nan 8.210 nan 0.000 0.414 144 A N 0.229 122.639 122.820 -0.684 0.000 1.908 144 A HA -0.332 3.986 4.320 -0.003 0.000 0.218 144 A C 2.182 179.478 177.584 -0.480 0.000 1.181 144 A CA 2.304 53.979 52.037 -0.604 0.000 0.627 144 A CB -1.043 17.674 19.000 -0.471 0.000 0.818 144 A HN 0.521 nan 8.150 nan 0.000 0.445 145 H N -0.697 118.072 119.070 -0.500 0.000 2.321 145 H HA -0.027 4.527 4.556 -0.003 0.000 0.300 145 H C 2.009 177.121 175.328 -0.360 0.000 1.087 145 H CA 2.204 57.992 56.048 -0.434 0.000 1.319 145 H CB -0.241 29.332 29.762 -0.316 0.000 1.379 145 H HN 0.421 nan 8.280 nan 0.000 0.501 146 M N -0.827 118.542 119.600 -0.385 0.000 2.202 146 M HA -0.152 4.326 4.480 -0.003 0.000 0.262 146 M C 1.903 177.981 176.300 -0.370 0.000 1.063 146 M CA 1.268 56.325 55.300 -0.406 0.000 1.097 146 M CB 0.195 32.548 32.600 -0.412 0.000 1.382 146 M HN 0.215 nan 8.290 nan 0.000 0.413 147 V N -2.571 117.088 119.914 -0.426 0.000 2.672 147 V HA -0.080 4.038 4.120 -0.003 0.000 0.242 147 V C 1.319 177.288 176.094 -0.208 0.000 1.059 147 V CA 1.018 63.065 62.300 -0.422 0.000 1.081 147 V CB -0.072 31.301 31.823 -0.751 0.000 0.752 147 V HN 0.547 nan 8.190 nan 0.000 0.472 148 W N -0.020 121.188 121.300 -0.154 0.000 2.871 148 W HA 0.494 5.152 4.660 -0.002 0.000 0.340 148 W C 1.639 178.157 176.519 -0.003 0.000 1.058 148 W CA 0.259 57.597 57.345 -0.010 0.000 1.633 148 W CB -0.102 29.448 29.460 0.151 0.000 1.067 148 W HN 0.302 nan 8.180 nan 0.000 0.554 149 G N -0.310 108.393 108.800 -0.161 0.000 3.707 149 G HA2 0.380 4.338 3.960 -0.003 0.000 0.286 149 G HA3 0.380 4.338 3.960 -0.003 0.000 0.286 149 G C 1.181 175.800 174.900 -0.468 0.000 1.112 149 G CA 0.179 45.089 45.100 -0.318 0.000 0.861 149 G HN 0.251 nan 8.290 nan 0.000 0.534 150 G N -0.901 107.735 108.800 -0.274 0.000 2.143 150 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.248 150 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.248 150 G C 0.855 175.559 174.900 -0.327 0.000 0.991 150 G CA 0.366 45.334 45.100 -0.221 0.000 0.689 150 G HN 1.001 nan 8.290 nan 0.000 0.522 151 G N -1.040 107.456 108.800 -0.506 0.000 2.531 151 G HA2 0.553 4.511 3.960 -0.003 0.000 0.253 151 G HA3 0.553 4.511 3.960 -0.003 0.000 0.253 151 G C 1.332 176.045 174.900 -0.310 0.000 1.439 151 G CA 0.161 44.999 45.100 -0.437 0.000 1.056 151 G HN 0.840 nan 8.290 nan 0.000 0.555 152 L N -0.436 120.555 121.223 -0.386 0.000 1.991 152 L HA -0.167 4.172 4.340 -0.003 0.000 0.221 152 L C 2.831 179.639 176.870 -0.103 0.000 1.079 152 L CA 1.876 56.545 54.840 -0.285 0.000 0.778 152 L CB -0.612 41.176 42.059 -0.451 0.000 0.893 152 L HN 0.493 nan 8.230 nan 0.000 0.437 153 L N -1.397 119.727 121.223 -0.164 0.000 2.027 153 L HA -0.136 4.202 4.340 -0.003 0.000 0.206 153 L C 2.679 179.532 176.870 -0.027 0.000 1.074 153 L CA 1.108 55.889 54.840 -0.097 0.000 0.745 153 L CB -1.103 40.868 42.059 -0.146 0.000 0.898 153 L HN 0.378 nan 8.230 nan 0.000 0.433 154 A N 0.642 123.421 122.820 -0.068 0.000 1.917 154 A HA -0.265 4.053 4.320 -0.003 0.000 0.219 154 A C 2.529 180.112 177.584 -0.002 0.000 1.182 154 A CA 2.342 54.368 52.037 -0.018 0.000 0.633 154 A CB -0.832 18.143 19.000 -0.042 0.000 0.819 154 A HN 0.534 nan 8.150 nan 0.000 0.448 155 S N -1.396 114.289 115.700 -0.025 0.000 2.474 155 S HA -0.135 4.333 4.470 -0.003 0.000 0.235 155 S C 1.429 175.981 174.600 -0.079 0.000 0.997 155 S CA 1.078 59.246 58.200 -0.052 0.000 0.949 155 S CB -0.716 62.434 63.200 -0.085 0.000 0.766 155 S HN 0.717 nan 8.310 nan 0.000 0.517 156 H N 0.618 119.665 119.070 -0.039 0.000 2.529 156 H HA 0.286 4.840 4.556 -0.003 0.000 0.277 156 H C 1.585 176.930 175.328 0.029 0.000 1.004 156 H CA 0.267 56.314 56.048 -0.002 0.000 1.167 156 H CB 0.184 29.933 29.762 -0.021 0.000 1.445 156 H HN 0.633 nan 8.280 nan 0.000 0.554 157 G N 1.325 110.183 108.800 0.098 0.000 2.147 157 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 157 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 157 G C 0.557 175.503 174.900 0.075 0.000 1.005 157 G CA 0.206 45.356 45.100 0.083 0.000 0.713 157 G HN 0.629 nan 8.290 nan 0.000 0.515 158 A N -0.301 122.559 122.820 0.066 0.000 2.565 158 A HA 0.485 4.804 4.320 -0.003 0.000 0.237 158 A C 0.727 178.356 177.584 0.075 0.000 1.053 158 A CA 0.521 52.589 52.037 0.052 0.000 0.755 158 A CB 0.221 19.233 19.000 0.021 0.000 0.980 158 A HN 0.999 nan 8.150 nan 0.000 0.506 159 L N 2.697 123.967 121.223 0.078 0.000 2.272 159 L HA 0.439 4.777 4.340 -0.003 0.000 0.289 159 L C -0.440 176.611 176.870 0.302 0.000 1.032 159 L CA -0.253 54.642 54.840 0.090 0.000 0.810 159 L CB 1.275 43.268 42.059 -0.110 0.000 1.205 159 L HN 0.768 nan 8.230 nan 0.000 0.422 160 D N 2.359 123.065 120.400 0.509 0.000 2.445 160 D HA 0.061 4.699 4.640 -0.003 0.000 0.236 160 D C 0.190 176.929 176.300 0.733 0.000 1.315 160 D CA -0.436 53.890 54.000 0.543 0.000 0.924 160 D CB 0.658 41.643 40.800 0.308 0.000 1.447 160 D HN 0.275 nan 8.370 nan 0.000 0.532 161 F N 2.983 123.266 119.950 0.556 0.000 2.069 161 F HA 0.022 4.547 4.527 -0.003 0.000 0.298 161 F C 1.766 177.759 175.800 0.322 0.000 1.113 161 F CA 2.173 60.343 58.000 0.283 0.000 1.214 161 F CB 0.407 39.358 39.000 -0.082 0.000 0.978 161 F HN 0.423 nan 8.300 nan 0.000 0.474 162 A N -1.661 121.495 122.820 0.560 0.000 2.585 162 A HA 0.561 4.879 4.320 -0.003 0.000 0.266 162 A C 0.924 178.965 177.584 0.761 0.000 1.178 162 A CA 0.437 52.741 52.037 0.446 0.000 0.966 162 A CB -0.191 19.090 19.000 0.467 0.000 1.170 162 A HN 0.895 nan 8.150 nan 0.000 0.558 163 G N -1.024 108.282 108.800 0.843 0.000 2.247 163 G HA2 0.074 4.032 3.960 -0.003 0.000 0.111 163 G HA3 0.074 4.032 3.960 -0.003 0.000 0.111 163 G C 1.012 176.195 174.900 0.473 0.000 1.045 163 G CA 0.273 45.750 45.100 0.629 0.000 0.715 163 G HN 1.098 nan 8.290 nan 0.000 0.485 164 G N 0.364 109.469 108.800 0.508 0.000 2.469 164 G HA2 -0.044 3.915 3.960 -0.003 0.000 0.219 164 G HA3 -0.044 3.915 3.960 -0.003 0.000 0.219 164 G C 1.900 176.995 174.900 0.325 0.000 1.150 164 G CA 2.720 48.107 45.100 0.478 0.000 0.763 164 G HN 1.479 nan 8.290 nan 0.000 0.561 165 T N -1.389 113.276 114.554 0.185 0.000 2.837 165 T HA 0.015 4.364 4.350 -0.003 0.000 0.248 165 T C 2.330 177.043 174.700 0.023 0.000 1.033 165 T CA 1.240 63.392 62.100 0.087 0.000 1.150 165 T CB -0.569 68.293 68.868 -0.010 0.000 0.865 165 T HN -0.002 nan 8.240 nan 0.000 0.425 166 V N 1.610 121.432 119.914 -0.154 0.000 2.332 166 V HA -0.107 4.011 4.120 -0.003 0.000 0.248 166 V C 2.790 178.928 176.094 0.074 0.000 1.055 166 V CA 1.562 63.699 62.300 -0.272 0.000 1.038 166 V CB -0.702 30.660 31.823 -0.769 0.000 0.651 166 V HN 0.415 nan 8.190 nan 0.000 0.450 167 V N -1.340 118.678 119.914 0.174 0.000 2.484 167 V HA -0.025 4.093 4.120 -0.003 0.000 0.236 167 V C 2.323 178.497 176.094 0.134 0.000 1.062 167 V CA 1.224 63.633 62.300 0.182 0.000 1.081 167 V CB -0.695 31.160 31.823 0.052 0.000 0.751 167 V HN 0.484 nan 8.190 nan 0.000 0.484 168 H N -0.103 119.185 119.070 0.363 0.000 2.317 168 H HA 0.119 4.673 4.556 -0.003 0.000 0.304 168 H C 2.322 177.839 175.328 0.317 0.000 1.067 168 H CA 1.767 58.031 56.048 0.360 0.000 1.352 168 H CB -0.059 29.933 29.762 0.384 0.000 1.398 168 H HN 0.304 nan 8.280 nan 0.000 0.510 169 I N 0.925 121.727 120.570 0.388 0.000 2.286 169 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 169 I C 2.454 178.793 176.117 0.370 0.000 1.104 169 I CA 0.676 62.179 61.300 0.339 0.000 1.397 169 I CB -0.222 37.941 38.000 0.272 0.000 1.072 169 I HN 0.132 nan 8.210 nan 0.000 0.417 170 N N 1.568 120.484 118.700 0.361 0.000 2.018 170 N HA -0.206 4.532 4.740 -0.003 0.000 0.196 170 N C 1.861 177.723 175.510 0.588 0.000 1.043 170 N CA 2.234 55.573 53.050 0.481 0.000 0.856 170 N CB -0.250 38.504 38.487 0.444 0.000 1.042 170 N HN 0.354 nan 8.380 nan 0.000 0.423 171 A N 0.306 123.393 122.820 0.445 0.000 1.898 171 A HA 0.077 4.395 4.320 -0.003 0.000 0.216 171 A C 2.374 180.082 177.584 0.207 0.000 1.181 171 A CA 2.085 54.254 52.037 0.219 0.000 0.620 171 A CB -1.125 17.963 19.000 0.146 0.000 0.819 171 A HN 0.428 nan 8.150 nan 0.000 0.442 172 A N 0.037 123.046 122.820 0.314 0.000 1.908 172 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 172 A C 2.016 179.848 177.584 0.413 0.000 1.181 172 A CA 1.773 54.050 52.037 0.400 0.000 0.627 172 A CB -0.486 18.816 19.000 0.503 0.000 0.818 172 A HN 0.426 nan 8.150 nan 0.000 0.445 173 I N -0.329 120.482 120.570 0.402 0.000 2.286 173 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 173 I C 2.954 179.229 176.117 0.264 0.000 1.104 173 I CA 1.306 62.795 61.300 0.315 0.000 1.397 173 I CB -1.658 36.549 38.000 0.346 0.000 1.072 173 I HN 0.358 nan 8.210 nan 0.000 0.417 174 A N 1.182 124.169 122.820 0.278 0.000 1.908 174 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 174 A C 2.498 180.150 177.584 0.114 0.000 1.181 174 A CA 1.992 54.142 52.037 0.188 0.000 0.627 174 A CB -1.331 17.543 19.000 -0.209 0.000 0.818 174 A HN 0.430 nan 8.150 nan 0.000 0.445 175 G N -0.410 108.424 108.800 0.057 0.000 2.421 175 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.216 175 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.216 175 G C 1.560 176.463 174.900 0.005 0.000 1.171 175 G CA 0.936 46.040 45.100 0.006 0.000 0.775 175 G HN 0.413 nan 8.290 nan 0.000 0.543 176 L N 0.207 121.464 121.223 0.057 0.000 2.083 176 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 176 L C 3.018 179.899 176.870 0.019 0.000 1.083 176 L CA 0.645 55.485 54.840 -0.000 0.000 0.752 176 L CB -0.331 41.661 42.059 -0.112 0.000 0.899 176 L HN 0.119 nan 8.230 nan 0.000 0.433 177 V N -0.187 119.777 119.914 0.083 0.000 2.358 177 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 177 V C 2.571 178.630 176.094 -0.058 0.000 1.047 177 V CA 1.911 64.309 62.300 0.165 0.000 1.035 177 V CB -1.000 31.031 31.823 0.347 0.000 0.658 177 V HN 0.566 nan 8.190 nan 0.000 0.452 178 G N -0.354 108.217 108.800 -0.381 0.000 2.433 178 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.216 178 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.216 178 G C 1.816 176.392 174.900 -0.540 0.000 1.186 178 G CA 1.016 45.464 45.100 -1.086 0.000 0.779 178 G HN 0.590 nan 8.290 nan 0.000 0.543 179 A N 0.123 122.779 122.820 -0.274 0.000 1.917 179 A HA -0.162 4.157 4.320 -0.003 0.000 0.219 179 A C 2.246 179.763 177.584 -0.112 0.000 1.182 179 A CA 2.040 53.981 52.037 -0.160 0.000 0.633 179 A CB -0.756 18.201 19.000 -0.072 0.000 0.819 179 A HN 0.611 nan 8.150 nan 0.000 0.448 180 Y N 0.198 120.400 120.300 -0.163 0.000 2.200 180 Y HA -0.067 4.481 4.550 -0.003 0.000 0.290 180 Y C 1.884 177.717 175.900 -0.112 0.000 1.137 180 Y CA 1.716 59.752 58.100 -0.106 0.000 1.163 180 Y CB -0.291 38.134 38.460 -0.058 0.000 0.988 180 Y HN 0.193 nan 8.280 nan 0.000 0.518 181 L N -0.353 120.602 121.223 -0.446 0.000 2.109 181 L HA -0.158 4.180 4.340 -0.003 0.000 0.207 181 L C 2.335 178.960 176.870 -0.408 0.000 1.086 181 L CA 1.257 55.793 54.840 -0.506 0.000 0.760 181 L CB -0.414 41.442 42.059 -0.338 0.000 0.910 181 L HN 0.273 nan 8.230 nan 0.000 0.437 182 I N -0.797 119.553 120.570 -0.366 0.000 2.353 182 I HA -0.003 4.165 4.170 -0.003 0.000 0.248 182 I C 1.258 177.244 176.117 -0.218 0.000 1.119 182 I CA 0.717 61.853 61.300 -0.273 0.000 1.417 182 I CB -0.411 37.426 38.000 -0.271 0.000 1.078 182 I HN 0.391 nan 8.210 nan 0.000 0.421 196 H N 0.479 119.522 119.070 -0.044 0.000 2.470 196 H HA 0.134 4.689 4.556 -0.003 0.000 0.289 196 H C -0.311 174.994 175.328 -0.038 0.000 1.033 196 H CA 0.837 56.864 56.048 -0.036 0.000 1.331 196 H CB 0.636 30.382 29.762 -0.027 0.000 1.414 196 H HN 0.209 nan 8.280 nan 0.000 0.545 197 N N 0.603 118.913 118.700 -0.650 0.000 2.710 197 N HA 0.123 4.861 4.740 -0.003 0.000 0.244 197 N C 0.387 175.707 175.510 -0.316 0.000 1.321 197 N CA -0.236 52.478 53.050 -0.560 0.000 0.758 197 N CB 0.623 38.581 38.487 -0.882 0.000 1.284 197 N HN 0.193 nan 8.380 nan 0.000 0.530 198 L N 1.752 122.854 121.223 -0.201 0.000 2.156 198 L HA 0.101 4.440 4.340 -0.003 0.000 0.208 198 L C -0.748 176.073 176.870 -0.082 0.000 1.095 198 L CA 0.884 55.638 54.840 -0.144 0.000 0.770 198 L CB -0.726 41.260 42.059 -0.121 0.000 0.914 198 L HN 0.326 nan 8.230 nan 0.000 0.439 199 P HA -0.212 nan 4.420 nan 0.000 0.218 199 P C 1.792 179.121 177.300 0.048 0.000 1.148 199 P CA 1.472 64.569 63.100 -0.005 0.000 0.822 199 P CB 0.034 31.712 31.700 -0.037 0.000 0.784 200 M N -0.775 118.800 119.600 -0.042 0.000 2.132 200 M HA -0.132 4.346 4.480 -0.003 0.000 0.263 200 M C 1.674 177.935 176.300 -0.065 0.000 1.065 200 M CA 1.752 57.023 55.300 -0.049 0.000 1.122 200 M CB -0.496 32.047 32.600 -0.094 0.000 1.365 200 M HN -0.245 nan 8.290 nan 0.000 0.411 201 V N 0.608 120.444 119.914 -0.129 0.000 2.287 201 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 201 V C 2.184 178.248 176.094 -0.050 0.000 1.053 201 V CA 2.315 64.486 62.300 -0.214 0.000 1.027 201 V CB -1.095 30.541 31.823 -0.311 0.000 0.646 201 V HN 0.624 nan 8.190 nan 0.000 0.447 202 F N 1.378 121.257 119.950 -0.119 0.000 2.134 202 F HA -0.208 4.317 4.527 -0.003 0.000 0.299 202 F C 2.406 178.183 175.800 -0.038 0.000 1.097 202 F CA 2.299 60.254 58.000 -0.074 0.000 1.264 202 F CB -0.636 38.314 39.000 -0.083 0.000 1.001 202 F HN 0.110 nan 8.300 nan 0.000 0.479 203 T N 0.009 114.525 114.554 -0.065 0.000 2.746 203 T HA -0.096 4.253 4.350 -0.003 0.000 0.267 203 T C 2.140 176.726 174.700 -0.190 0.000 1.039 203 T CA 1.415 63.424 62.100 -0.152 0.000 1.142 203 T CB -1.157 67.716 68.868 0.010 0.000 0.866 203 T HN 0.479 nan 8.240 nan 0.000 0.444 204 G N 1.079 109.818 108.800 -0.100 0.000 2.402 204 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.216 204 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.216 204 G C 1.721 176.581 174.900 -0.066 0.000 1.162 204 G CA 1.383 46.446 45.100 -0.061 0.000 0.777 204 G HN 0.449 nan 8.290 nan 0.000 0.539 205 T N 1.782 116.328 114.554 -0.012 0.000 2.708 205 T HA -0.008 4.340 4.350 -0.003 0.000 0.266 205 T C 2.828 177.416 174.700 -0.186 0.000 1.037 205 T CA 1.549 63.609 62.100 -0.068 0.000 1.146 205 T CB -0.417 68.416 68.868 -0.059 0.000 0.865 205 T HN 0.367 nan 8.240 nan 0.000 0.435 206 A N 1.174 123.779 122.820 -0.359 0.000 1.908 206 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 206 A C 2.312 179.833 177.584 -0.104 0.000 1.181 206 A CA 1.331 53.191 52.037 -0.295 0.000 0.627 206 A CB -0.821 17.857 19.000 -0.537 0.000 0.818 206 A HN 0.531 nan 8.150 nan 0.000 0.445 207 I N -0.552 119.887 120.570 -0.218 0.000 2.252 207 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 207 I C 2.381 178.323 176.117 -0.291 0.000 1.102 207 I CA 1.009 62.088 61.300 -0.369 0.000 1.385 207 I CB -0.354 37.251 38.000 -0.658 0.000 1.064 207 I HN 0.293 nan 8.210 nan 0.000 0.414 208 L N -0.359 120.744 121.223 -0.200 0.000 2.042 208 L HA -0.288 4.050 4.340 -0.003 0.000 0.210 208 L C 2.708 179.634 176.870 0.093 0.000 1.076 208 L CA 1.650 56.438 54.840 -0.088 0.000 0.749 208 L CB -0.808 41.214 42.059 -0.062 0.000 0.893 208 L HN 0.262 nan 8.230 nan 0.000 0.432 209 Y N 0.600 120.861 120.300 -0.064 0.000 2.097 209 Y HA -0.289 4.259 4.550 -0.003 0.000 0.282 209 Y C 2.460 178.361 175.900 0.003 0.000 1.152 209 Y CA 1.597 59.643 58.100 -0.091 0.000 1.136 209 Y CB -0.098 38.294 38.460 -0.113 0.000 0.975 209 Y HN -0.037 nan 8.280 nan 0.000 0.498 210 I N 0.403 121.009 120.570 0.060 0.000 2.142 210 I HA -0.211 3.957 4.170 -0.003 0.000 0.240 210 I C 2.769 179.017 176.117 0.219 0.000 1.078 210 I CA 1.606 63.016 61.300 0.183 0.000 1.343 210 I CB -2.120 36.052 38.000 0.286 0.000 1.046 210 I HN 0.414 nan 8.210 nan 0.000 0.405 211 G N 0.049 108.948 108.800 0.165 0.000 2.503 211 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.221 211 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.221 211 G C 1.561 176.496 174.900 0.059 0.000 1.131 211 G CA 0.313 45.497 45.100 0.140 0.000 0.756 211 G HN 0.406 nan 8.290 nan 0.000 0.572 212 W N 0.526 121.671 121.300 -0.259 0.000 2.525 212 W HA 0.062 4.720 4.660 -0.003 0.000 0.259 212 W C 1.821 178.130 176.519 -0.350 0.000 1.253 212 W CA 0.283 57.417 57.345 -0.351 0.000 1.262 212 W CB -0.366 28.772 29.460 -0.536 0.000 1.122 212 W HN 0.268 nan 8.180 nan 0.000 0.607 213 F N 0.254 120.217 119.950 0.023 0.000 2.171 213 F HA -0.095 4.431 4.527 -0.003 0.000 0.300 213 F C 2.673 178.543 175.800 0.117 0.000 1.090 213 F CA 1.774 59.715 58.000 -0.098 0.000 1.293 213 F CB -1.366 37.405 39.000 -0.381 0.000 1.013 213 F HN -0.174 nan 8.300 nan 0.000 0.486 214 G N -0.968 107.998 108.800 0.277 0.000 2.408 214 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 214 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 214 G C 1.632 176.749 174.900 0.361 0.000 1.150 214 G CA 0.486 45.724 45.100 0.230 0.000 0.776 214 G HN 0.332 nan 8.290 nan 0.000 0.542 215 F N 1.886 121.894 119.950 0.097 0.000 2.051 215 F HA -0.064 4.461 4.527 -0.003 0.000 0.296 215 F C 2.518 178.530 175.800 0.354 0.000 1.122 215 F CA 1.876 59.888 58.000 0.021 0.000 1.201 215 F CB -0.073 38.631 39.000 -0.492 0.000 0.978 215 F HN 0.045 nan 8.300 nan 0.000 0.472 216 N N 0.536 119.595 118.700 0.598 0.000 2.092 216 N HA -0.076 4.662 4.740 -0.003 0.000 0.189 216 N C 1.901 177.725 175.510 0.524 0.000 1.040 216 N CA 1.717 55.107 53.050 0.567 0.000 0.845 216 N CB -1.060 37.716 38.487 0.482 0.000 1.017 216 N HN 0.372 nan 8.380 nan 0.000 0.426 217 A N 0.327 123.428 122.820 0.467 0.000 1.930 217 A HA 0.052 4.370 4.320 -0.003 0.000 0.217 217 A C 2.283 180.167 177.584 0.499 0.000 1.175 217 A CA 1.788 54.150 52.037 0.543 0.000 0.627 217 A CB -1.183 18.246 19.000 0.716 0.000 0.815 217 A HN 0.364 nan 8.150 nan 0.000 0.443 218 G N -0.797 108.167 108.800 0.274 0.000 2.448 218 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.219 218 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.219 218 G C 1.631 176.428 174.900 -0.173 0.000 1.127 218 G CA 1.178 46.225 45.100 -0.089 0.000 0.766 218 G HN 0.471 nan 8.290 nan 0.000 0.552 219 S N 0.663 116.421 115.700 0.097 0.000 2.507 219 S HA 0.086 4.554 4.470 -0.003 0.000 0.235 219 S C 2.572 176.902 174.600 -0.450 0.000 0.988 219 S CA 0.764 58.807 58.200 -0.262 0.000 0.944 219 S CB -0.125 62.833 63.200 -0.404 0.000 0.762 219 S HN 0.587 nan 8.310 nan 0.000 0.526 220 A N 0.698 123.527 122.820 0.015 0.000 2.067 220 A HA 0.338 4.657 4.320 -0.003 0.000 0.219 220 A C 1.958 179.531 177.584 -0.017 0.000 1.158 220 A CA 1.230 53.353 52.037 0.144 0.000 0.661 220 A CB -0.914 18.289 19.000 0.338 0.000 0.801 220 A HN 0.900 nan 8.150 nan 0.000 0.452 221 G N -2.420 106.318 108.800 -0.103 0.000 2.179 221 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.260 221 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.260 221 G C 0.432 175.311 174.900 -0.034 0.000 0.977 221 G CA 1.237 46.244 45.100 -0.154 0.000 0.641 221 G HN 1.709 nan 8.290 nan 0.000 0.533 222 T N -1.998 112.598 114.554 0.071 0.000 2.893 222 T HA 0.668 5.016 4.350 -0.003 0.000 0.337 222 T C -0.280 174.368 174.700 -0.085 0.000 1.587 222 T CA 0.614 62.733 62.100 0.031 0.000 1.066 222 T CB 1.032 69.883 68.868 -0.027 0.000 1.414 222 T HN 1.707 nan 8.240 nan 0.000 0.488 223 A N 3.920 126.550 122.820 -0.317 0.000 3.168 223 A HA 0.480 4.799 4.320 -0.003 0.000 0.260 223 A C 0.604 177.979 177.584 -0.348 0.000 1.598 223 A CA -0.469 51.147 52.037 -0.703 0.000 1.285 223 A CB -1.243 17.261 19.000 -0.827 0.000 1.149 223 A HN 0.789 nan 8.150 nan 0.000 0.630 224 N N -0.419 118.156 118.700 -0.209 0.000 2.823 224 N HA 0.143 4.881 4.740 -0.003 0.000 0.324 224 N C 0.881 176.338 175.510 -0.089 0.000 1.336 224 N CA -0.099 52.881 53.050 -0.117 0.000 0.861 224 N CB 0.158 38.611 38.487 -0.058 0.000 1.157 224 N HN 0.204 nan 8.380 nan 0.000 0.585 225 E N -0.362 119.809 120.200 -0.050 0.000 2.358 225 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 225 E C 1.267 177.858 176.600 -0.014 0.000 1.010 225 E CA 0.600 56.980 56.400 -0.035 0.000 0.856 225 E CB -0.190 29.494 29.700 -0.026 0.000 0.795 225 E HN 0.531 nan 8.360 nan 0.000 0.504 226 I N 1.953 122.525 120.570 0.003 0.000 2.333 226 I HA -0.040 4.128 4.170 -0.003 0.000 0.246 226 I C 2.651 178.793 176.117 0.042 0.000 1.106 226 I CA 0.968 62.272 61.300 0.005 0.000 1.411 226 I CB -1.545 36.491 38.000 0.060 0.000 1.082 226 I HN 0.114 nan 8.210 nan 0.000 0.420 227 A N 1.302 124.182 122.820 0.099 0.000 1.883 227 A HA -0.197 4.122 4.320 -0.003 0.000 0.217 227 A C 2.596 180.288 177.584 0.181 0.000 1.186 227 A CA 2.365 54.515 52.037 0.187 0.000 0.624 227 A CB -0.928 18.123 19.000 0.086 0.000 0.822 227 A HN 0.399 nan 8.150 nan 0.000 0.444 228 A N -0.634 122.223 122.820 0.061 0.000 1.908 228 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 228 A C 2.180 179.832 177.584 0.113 0.000 1.181 228 A CA 1.918 53.988 52.037 0.054 0.000 0.627 228 A CB -0.659 18.322 19.000 -0.031 0.000 0.818 228 A HN 0.787 nan 8.150 nan 0.000 0.445 229 L N -0.371 120.884 121.223 0.054 0.000 2.027 229 L HA 0.001 4.339 4.340 -0.003 0.000 0.206 229 L C 2.685 179.579 176.870 0.040 0.000 1.074 229 L CA 2.252 57.107 54.840 0.025 0.000 0.745 229 L CB -0.878 41.156 42.059 -0.042 0.000 0.898 229 L HN 0.332 nan 8.230 nan 0.000 0.433 230 A N -0.964 121.862 122.820 0.009 0.000 1.940 230 A HA -0.280 4.038 4.320 -0.003 0.000 0.219 230 A C 2.270 179.977 177.584 0.205 0.000 1.176 230 A CA 2.019 54.073 52.037 0.028 0.000 0.631 230 A CB -1.211 17.821 19.000 0.054 0.000 0.814 230 A HN 0.543 nan 8.150 nan 0.000 0.446 231 F N 0.451 120.510 119.950 0.183 0.000 2.102 231 F HA -0.140 4.386 4.527 -0.003 0.000 0.298 231 F C 2.357 178.306 175.800 0.247 0.000 1.105 231 F CA 1.921 60.096 58.000 0.291 0.000 1.239 231 F CB -0.337 38.790 39.000 0.211 0.000 0.991 231 F HN 0.033 nan 8.300 nan 0.000 0.474 232 V N 0.636 120.817 119.914 0.444 0.000 2.358 232 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 232 V C 2.140 178.343 176.094 0.182 0.000 1.047 232 V CA 2.009 64.487 62.300 0.297 0.000 1.035 232 V CB -0.818 31.109 31.823 0.173 0.000 0.658 232 V HN 0.339 nan 8.190 nan 0.000 0.452 233 N N 0.161 118.932 118.700 0.119 0.000 2.223 233 N HA -0.135 4.603 4.740 -0.003 0.000 0.185 233 N C 1.885 177.417 175.510 0.037 0.000 1.016 233 N CA 1.873 54.955 53.050 0.053 0.000 0.863 233 N CB -0.569 37.925 38.487 0.011 0.000 0.983 233 N HN 0.476 nan 8.380 nan 0.000 0.429 234 T N 0.840 115.422 114.554 0.046 0.000 2.708 234 T HA -0.046 4.303 4.350 -0.003 0.000 0.266 234 T C 2.199 176.918 174.700 0.031 0.000 1.037 234 T CA 0.891 62.948 62.100 -0.071 0.000 1.146 234 T CB -0.381 68.333 68.868 -0.258 0.000 0.865 234 T HN -0.033 nan 8.240 nan 0.000 0.435 235 V N 1.323 121.374 119.914 0.229 0.000 2.255 235 V HA -0.168 3.950 4.120 -0.003 0.000 0.247 235 V C 2.689 178.884 176.094 0.169 0.000 1.051 235 V CA 1.491 63.982 62.300 0.318 0.000 1.018 235 V CB -0.788 31.233 31.823 0.330 0.000 0.641 235 V HN 0.311 nan 8.190 nan 0.000 0.445 236 V N 0.170 120.149 119.914 0.109 0.000 2.307 236 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 236 V C 2.676 178.773 176.094 0.005 0.000 1.045 236 V CA 2.065 64.396 62.300 0.050 0.000 1.024 236 V CB -1.121 30.723 31.823 0.034 0.000 0.651 236 V HN 0.558 nan 8.190 nan 0.000 0.449 237 A N -0.312 122.496 122.820 -0.021 0.000 1.930 237 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 237 A C 2.382 179.918 177.584 -0.080 0.000 1.175 237 A CA 2.277 54.275 52.037 -0.064 0.000 0.627 237 A CB -0.887 18.060 19.000 -0.087 0.000 0.815 237 A HN 0.512 nan 8.150 nan 0.000 0.443 238 T N 0.493 114.998 114.554 -0.083 0.000 2.708 238 T HA -0.053 4.295 4.350 -0.003 0.000 0.266 238 T C 2.251 176.900 174.700 -0.084 0.000 1.037 238 T CA 1.680 63.713 62.100 -0.113 0.000 1.146 238 T CB -0.501 68.339 68.868 -0.047 0.000 0.865 238 T HN 0.588 nan 8.240 nan 0.000 0.435 239 A N 1.486 124.287 122.820 -0.033 0.000 1.902 239 A HA 0.138 4.457 4.320 -0.003 0.000 0.217 239 A C 2.648 180.226 177.584 -0.010 0.000 1.181 239 A CA 1.888 53.911 52.037 -0.022 0.000 0.623 239 A CB -1.120 17.889 19.000 0.014 0.000 0.818 239 A HN 0.516 nan 8.150 nan 0.000 0.443 240 A N -0.285 122.527 122.820 -0.012 0.000 1.930 240 A HA 0.201 4.519 4.320 -0.003 0.000 0.217 240 A C 2.471 180.064 177.584 0.016 0.000 1.175 240 A CA 1.960 53.993 52.037 -0.006 0.000 0.627 240 A CB -0.904 18.080 19.000 -0.028 0.000 0.815 240 A HN 1.034 nan 8.150 nan 0.000 0.443 241 A N -0.170 122.652 122.820 0.004 0.000 1.930 241 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 241 A C 2.080 179.724 177.584 0.099 0.000 1.175 241 A CA 1.331 53.395 52.037 0.046 0.000 0.627 241 A CB -0.548 18.445 19.000 -0.011 0.000 0.815 241 A HN 0.487 nan 8.150 nan 0.000 0.443 242 I N -0.263 120.325 120.570 0.030 0.000 2.179 242 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 242 I C 2.342 178.535 176.117 0.127 0.000 1.088 242 I CA 1.235 62.557 61.300 0.036 0.000 1.357 242 I CB -0.323 37.657 38.000 -0.034 0.000 1.051 242 I HN 0.290 nan 8.210 nan 0.000 0.409 243 L N 0.162 121.451 121.223 0.111 0.000 2.056 243 L HA -0.090 4.248 4.340 -0.003 0.000 0.207 243 L C 2.709 179.713 176.870 0.223 0.000 1.078 243 L CA 1.424 56.356 54.840 0.153 0.000 0.749 243 L CB -1.260 40.852 42.059 0.088 0.000 0.901 243 L HN 0.312 nan 8.230 nan 0.000 0.433 244 G N -0.385 108.529 108.800 0.189 0.000 2.459 244 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.217 244 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.217 244 G C 1.354 176.441 174.900 0.312 0.000 1.183 244 G CA 0.446 45.682 45.100 0.226 0.000 0.776 244 G HN 0.402 nan 8.290 nan 0.000 0.552 245 W N 1.136 122.502 121.300 0.111 0.000 2.333 245 W HA -0.098 4.560 4.660 -0.003 0.000 0.316 245 W C 2.261 178.848 176.519 0.113 0.000 1.215 245 W CA 1.069 58.469 57.345 0.093 0.000 1.278 245 W CB -0.463 29.023 29.460 0.045 0.000 1.154 245 W HN 0.121 nan 8.180 nan 0.000 0.486 246 I N 0.299 121.156 120.570 0.478 0.000 2.286 246 I HA -0.281 3.887 4.170 -0.003 0.000 0.248 246 I C 2.444 178.808 176.117 0.413 0.000 1.115 246 I CA 1.423 62.951 61.300 0.380 0.000 1.392 246 I CB -1.798 36.368 38.000 0.276 0.000 1.065 246 I HN -0.068 nan 8.210 nan 0.000 0.418 247 F N 1.997 122.109 119.950 0.271 0.000 2.113 247 F HA -0.053 4.472 4.527 -0.003 0.000 0.297 247 F C 2.382 178.290 175.800 0.180 0.000 1.103 247 F CA 1.677 59.813 58.000 0.227 0.000 1.248 247 F CB -0.831 38.236 39.000 0.112 0.000 0.999 247 F HN 0.023 nan 8.300 nan 0.000 0.475 248 G N -0.254 108.497 108.800 -0.083 0.000 2.418 248 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.217 248 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.217 248 G C 1.593 176.388 174.900 -0.176 0.000 1.158 248 G CA 0.844 45.788 45.100 -0.260 0.000 0.771 248 G HN 0.504 nan 8.290 nan 0.000 0.545 249 E N -0.898 119.295 120.200 -0.012 0.000 2.072 249 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 249 E C 2.101 178.752 176.600 0.085 0.000 0.985 249 E CA 0.565 56.998 56.400 0.055 0.000 0.801 249 E CB -0.211 29.607 29.700 0.196 0.000 0.750 249 E HN 0.507 nan 8.360 nan 0.000 0.452 250 W N 1.057 122.311 121.300 -0.077 0.000 2.363 250 W HA -0.047 4.612 4.660 -0.003 0.000 0.296 250 W C 2.127 178.554 176.519 -0.153 0.000 1.212 250 W CA 1.697 58.996 57.345 -0.077 0.000 1.260 250 W CB -0.583 28.861 29.460 -0.026 0.000 1.131 250 W HN 0.160 nan 8.180 nan 0.000 0.530 251 A N -0.484 122.288 122.820 -0.081 0.000 1.930 251 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 251 A C 1.964 179.494 177.584 -0.091 0.000 1.175 251 A CA 1.499 53.406 52.037 -0.217 0.000 0.627 251 A CB -0.756 17.911 19.000 -0.554 0.000 0.815 251 A HN 0.189 nan 8.150 nan 0.000 0.443 252 L N -0.825 120.353 121.223 -0.074 0.000 2.071 252 L HA 0.068 4.406 4.340 -0.003 0.000 0.201 252 L C 2.432 179.302 176.870 -0.001 0.000 1.076 252 L CA 1.450 56.266 54.840 -0.039 0.000 0.755 252 L CB -0.505 41.523 42.059 -0.052 0.000 0.915 252 L HN 0.224 nan 8.230 nan 0.000 0.445 253 R N -0.531 119.978 120.500 0.014 0.000 2.276 253 R HA 0.272 4.610 4.340 -0.003 0.000 0.196 253 R C 1.347 177.664 176.300 0.028 0.000 0.961 253 R CA 0.812 56.921 56.100 0.015 0.000 1.024 253 R CB -0.234 30.070 30.300 0.007 0.000 0.940 253 R HN 0.489 nan 8.270 nan 0.000 0.480 254 G N 1.954 110.802 108.800 0.081 0.000 2.199 254 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.254 254 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.254 254 G C -0.012 174.921 174.900 0.056 0.000 0.982 254 G CA 0.646 45.828 45.100 0.138 0.000 0.632 254 G HN 0.455 nan 8.290 nan 0.000 0.529 255 K N -0.419 119.909 120.400 -0.120 0.000 2.546 255 K HA 0.645 4.963 4.320 -0.003 0.000 0.264 255 K C -3.446 172.929 176.600 -0.376 0.000 0.937 255 K CA -1.975 54.064 56.287 -0.413 0.000 0.833 255 K CB 3.085 35.426 32.500 -0.265 0.000 1.378 255 K HN 0.046 nan 8.250 nan 0.000 0.432 256 P HA 0.074 nan 4.420 nan 0.000 0.276 256 P C -0.725 176.453 177.300 -0.204 0.000 1.244 256 P CA -0.261 62.660 63.100 -0.299 0.000 0.801 256 P CB 1.351 32.821 31.700 -0.383 0.000 1.006 257 S N 0.803 116.440 115.700 -0.105 0.000 2.632 257 S HA 0.311 4.779 4.470 -0.003 0.000 0.289 257 S C 0.728 175.267 174.600 -0.102 0.000 1.115 257 S CA -0.705 57.436 58.200 -0.098 0.000 0.889 257 S CB 1.081 64.248 63.200 -0.055 0.000 1.116 257 S HN 0.257 nan 8.310 nan 0.000 0.486 258 L N 1.035 122.193 121.223 -0.109 0.000 2.056 258 L HA 0.168 4.506 4.340 -0.003 0.000 0.207 258 L C 2.088 178.890 176.870 -0.114 0.000 1.078 258 L CA 1.663 56.437 54.840 -0.109 0.000 0.749 258 L CB -1.086 40.902 42.059 -0.117 0.000 0.901 258 L HN 0.844 nan 8.230 nan 0.000 0.433 259 L N -0.187 120.965 121.223 -0.117 0.000 2.083 259 L HA -0.008 4.330 4.340 -0.003 0.000 0.209 259 L C 2.295 179.010 176.870 -0.258 0.000 1.083 259 L CA 2.043 56.795 54.840 -0.148 0.000 0.752 259 L CB -1.413 40.584 42.059 -0.104 0.000 0.899 259 L HN 0.302 nan 8.230 nan 0.000 0.433 260 G N -0.908 107.760 108.800 -0.219 0.000 2.459 260 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 260 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 260 G C 1.626 176.122 174.900 -0.673 0.000 1.183 260 G CA 1.032 45.880 45.100 -0.420 0.000 0.776 260 G HN 0.648 nan 8.290 nan 0.000 0.552 261 A N -0.069 122.574 122.820 -0.295 0.000 1.883 261 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 261 A C 2.609 180.036 177.584 -0.261 0.000 1.186 261 A CA 2.012 53.923 52.037 -0.211 0.000 0.624 261 A CB -1.070 17.872 19.000 -0.096 0.000 0.822 261 A HN 0.457 nan 8.150 nan 0.000 0.444 262 C N -0.848 118.316 119.300 -0.227 0.000 2.440 262 C HA -0.016 4.443 4.460 -0.003 0.000 0.278 262 C C 3.247 178.066 174.990 -0.285 0.000 1.295 262 C CA 1.150 60.066 59.018 -0.171 0.000 1.738 262 C CB -1.223 26.489 27.740 -0.046 0.000 1.987 262 C HN 0.619 nan 8.230 nan 0.000 0.492 263 S N 0.816 116.190 115.700 -0.543 0.000 2.383 263 S HA -0.037 4.431 4.470 -0.003 0.000 0.227 263 S C 2.117 176.220 174.600 -0.828 0.000 1.026 263 S CA 1.393 59.131 58.200 -0.770 0.000 0.981 263 S CB -0.644 61.761 63.200 -1.326 0.000 0.818 263 S HN 0.753 nan 8.310 nan 0.000 0.472 264 G N 1.647 109.914 108.800 -0.888 0.000 2.446 264 G HA2 -0.123 3.836 3.960 -0.003 0.000 0.217 264 G HA3 -0.123 3.836 3.960 -0.003 0.000 0.217 264 G C 1.578 176.372 174.900 -0.175 0.000 1.168 264 G CA 0.995 45.957 45.100 -0.230 0.000 0.771 264 G HN 0.572 nan 8.290 nan 0.000 0.551 265 A N 1.134 123.800 122.820 -0.256 0.000 1.865 265 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 265 A C 2.355 179.725 177.584 -0.355 0.000 1.191 265 A CA 1.657 53.527 52.037 -0.279 0.000 0.623 265 A CB -0.367 18.458 19.000 -0.292 0.000 0.826 265 A HN 0.273 nan 8.150 nan 0.000 0.444 266 I N 0.171 120.524 120.570 -0.362 0.000 2.208 266 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 266 I C 2.939 178.764 176.117 -0.486 0.000 1.097 266 I CA 1.466 62.489 61.300 -0.463 0.000 1.363 266 I CB -1.818 35.942 38.000 -0.400 0.000 1.051 266 I HN 0.374 nan 8.210 nan 0.000 0.413 267 A N 1.185 123.832 122.820 -0.288 0.000 1.883 267 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 267 A C 2.558 180.016 177.584 -0.210 0.000 1.186 267 A CA 2.144 54.086 52.037 -0.158 0.000 0.624 267 A CB -1.427 17.649 19.000 0.127 0.000 0.822 267 A HN 0.429 nan 8.150 nan 0.000 0.444 268 G N -0.349 108.325 108.800 -0.211 0.000 2.421 268 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 268 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 268 G C 1.583 176.261 174.900 -0.370 0.000 1.171 268 G CA 1.067 46.034 45.100 -0.220 0.000 0.775 268 G HN 0.429 nan 8.290 nan 0.000 0.543 269 L N 0.092 120.930 121.223 -0.642 0.000 2.012 269 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 269 L C 3.031 179.367 176.870 -0.889 0.000 1.073 269 L CA 0.623 54.766 54.840 -1.162 0.000 0.748 269 L CB -0.502 40.298 42.059 -2.098 0.000 0.891 269 L HN 0.104 nan 8.230 nan 0.000 0.431 270 V N 0.013 119.504 119.914 -0.705 0.000 2.295 270 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 270 V C 2.627 178.630 176.094 -0.152 0.000 1.049 270 V CA 2.039 64.061 62.300 -0.463 0.000 1.024 270 V CB -1.312 30.141 31.823 -0.616 0.000 0.648 270 V HN 0.575 nan 8.190 nan 0.000 0.447 271 G N -0.818 107.892 108.800 -0.149 0.000 2.476 271 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 271 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 271 G C 1.707 176.628 174.900 0.034 0.000 1.164 271 G CA 1.245 46.325 45.100 -0.033 0.000 0.768 271 G HN 0.394 nan 8.290 nan 0.000 0.560 272 V N 0.539 120.446 119.914 -0.012 0.000 3.306 272 V HA -0.020 4.099 4.120 -0.003 0.000 0.264 272 V C 2.879 179.087 176.094 0.191 0.000 1.149 272 V CA 2.058 64.387 62.300 0.048 0.000 1.143 272 V CB -0.450 31.352 31.823 -0.036 0.000 0.767 272 V HN 0.387 nan 8.190 nan 0.000 0.476 273 T N 1.854 116.587 114.554 0.300 0.000 2.652 273 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 273 T C -0.223 174.810 174.700 0.554 0.000 1.039 273 T CA 2.220 64.668 62.100 0.580 0.000 1.153 273 T CB -1.096 68.305 68.868 0.889 0.000 0.863 273 T HN 0.545 nan 8.240 nan 0.000 0.428 274 P HA 0.128 nan 4.420 nan 0.000 0.223 274 P C 0.886 178.485 177.300 0.498 0.000 1.151 274 P CA 0.969 64.364 63.100 0.491 0.000 0.787 274 P CB -0.035 31.901 31.700 0.393 0.000 0.788 275 A N -0.231 122.808 122.820 0.366 0.000 2.115 275 A HA 0.001 4.319 4.320 -0.003 0.000 0.211 275 A C 2.358 180.011 177.584 0.116 0.000 1.169 275 A CA 0.732 52.953 52.037 0.308 0.000 0.787 275 A CB -1.553 17.581 19.000 0.223 0.000 0.858 275 A HN 0.375 nan 8.150 nan 0.000 0.474 276 C N -1.300 118.029 119.300 0.047 0.000 2.411 276 C HA 0.064 4.522 4.460 -0.003 0.000 0.279 276 C C 2.380 177.114 174.990 -0.427 0.000 1.288 276 C CA 0.759 59.717 59.018 -0.100 0.000 1.764 276 C CB -1.705 26.050 27.740 0.026 0.000 1.974 276 C HN 0.505 nan 8.230 nan 0.000 0.498 277 G N -2.153 105.983 108.800 -1.106 0.000 3.042 277 G HA2 0.268 4.226 3.960 -0.003 0.000 0.212 277 G HA3 0.268 4.226 3.960 -0.003 0.000 0.212 277 G C 0.851 175.251 174.900 -0.833 0.000 1.166 277 G CA 0.320 44.487 45.100 -1.555 0.000 0.767 277 G HN 0.641 nan 8.290 nan 0.000 0.546 278 Y N -0.056 120.124 120.300 -0.199 0.000 2.430 278 Y HA 0.375 4.923 4.550 -0.003 0.000 0.254 278 Y C 1.163 177.048 175.900 -0.025 0.000 1.088 278 Y CA -1.574 56.500 58.100 -0.044 0.000 1.267 278 Y CB 0.263 38.760 38.460 0.061 0.000 1.204 278 Y HN 0.217 nan 8.280 nan 0.000 0.515 279 I N -1.939 118.692 120.570 0.101 0.000 2.982 279 I HA 0.914 5.082 4.170 -0.003 0.000 0.312 279 I C 0.560 176.702 176.117 0.042 0.000 1.041 279 I CA -1.186 60.174 61.300 0.100 0.000 1.053 279 I CB 1.570 39.645 38.000 0.125 0.000 1.248 279 I HN -0.010 nan 8.210 nan 0.000 0.471 280 G N 0.978 109.809 108.800 0.052 0.000 2.522 280 G HA2 0.417 4.375 3.960 -0.003 0.000 0.304 280 G HA3 0.417 4.375 3.960 -0.003 0.000 0.304 280 G C 0.845 175.748 174.900 0.005 0.000 1.210 280 G CA -0.163 44.953 45.100 0.027 0.000 0.960 280 G HN 0.924 nan 8.290 nan 0.000 0.497 281 V N -1.422 118.494 119.914 0.003 0.000 2.626 281 V HA 0.024 4.142 4.120 -0.003 0.000 0.252 281 V C 2.440 178.515 176.094 -0.032 0.000 1.067 281 V CA 2.209 64.505 62.300 -0.008 0.000 1.081 281 V CB -1.102 30.726 31.823 0.009 0.000 0.686 281 V HN 0.740 nan 8.190 nan 0.000 0.468 282 G N 0.778 109.564 108.800 -0.023 0.000 2.402 282 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.216 282 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.216 282 G C 1.529 176.346 174.900 -0.138 0.000 1.162 282 G CA 0.800 45.877 45.100 -0.039 0.000 0.777 282 G HN 0.735 nan 8.290 nan 0.000 0.539 283 G N 0.941 109.643 108.800 -0.163 0.000 2.408 283 G HA2 0.110 4.068 3.960 -0.003 0.000 0.217 283 G HA3 0.110 4.068 3.960 -0.003 0.000 0.217 283 G C 2.017 176.653 174.900 -0.440 0.000 1.150 283 G CA 1.383 46.177 45.100 -0.509 0.000 0.776 283 G HN 0.605 nan 8.290 nan 0.000 0.542 284 A N 0.410 123.112 122.820 -0.197 0.000 1.933 284 A HA 0.106 4.424 4.320 -0.003 0.000 0.218 284 A C 2.348 179.848 177.584 -0.140 0.000 1.175 284 A CA 1.343 53.300 52.037 -0.133 0.000 0.628 284 A CB -0.382 18.582 19.000 -0.060 0.000 0.814 284 A HN 0.382 nan 8.150 nan 0.000 0.444 285 L N -0.428 120.713 121.223 -0.135 0.000 2.017 285 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 285 L C 2.417 179.203 176.870 -0.141 0.000 1.073 285 L CA 1.554 56.329 54.840 -0.108 0.000 0.745 285 L CB -0.238 41.772 42.059 -0.082 0.000 0.894 285 L HN 0.431 nan 8.230 nan 0.000 0.432 286 I N -0.382 120.050 120.570 -0.230 0.000 2.179 286 I HA -0.346 3.822 4.170 -0.003 0.000 0.242 286 I C 2.393 178.378 176.117 -0.220 0.000 1.088 286 I CA 1.510 62.662 61.300 -0.247 0.000 1.357 286 I CB -0.271 37.494 38.000 -0.392 0.000 1.051 286 I HN 0.242 nan 8.210 nan 0.000 0.409 287 I N 0.761 121.156 120.570 -0.293 0.000 2.208 287 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 287 I C 2.689 178.753 176.117 -0.088 0.000 1.097 287 I CA 1.637 62.844 61.300 -0.155 0.000 1.363 287 I CB -0.937 36.985 38.000 -0.130 0.000 1.051 287 I HN 0.288 nan 8.210 nan 0.000 0.413 288 G N 0.657 109.400 108.800 -0.095 0.000 2.545 288 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.217 288 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.217 288 G C 1.695 176.578 174.900 -0.027 0.000 1.218 288 G CA 1.181 46.243 45.100 -0.063 0.000 0.787 288 G HN 0.236 nan 8.290 nan 0.000 0.571 289 V N 0.425 120.321 119.914 -0.031 0.000 2.282 289 V HA -0.214 3.905 4.120 -0.003 0.000 0.249 289 V C 3.091 179.193 176.094 0.013 0.000 1.057 289 V CA 1.804 64.104 62.300 -0.001 0.000 1.032 289 V CB -0.596 31.212 31.823 -0.024 0.000 0.645 289 V HN 0.252 nan 8.190 nan 0.000 0.447 290 V N 0.048 119.957 119.914 -0.009 0.000 2.427 290 V HA -0.215 3.904 4.120 -0.003 0.000 0.248 290 V C 2.643 178.742 176.094 0.008 0.000 1.051 290 V CA 1.867 64.166 62.300 -0.001 0.000 1.048 290 V CB -1.082 30.741 31.823 0.000 0.000 0.666 290 V HN 0.565 nan 8.190 nan 0.000 0.456 291 A N 0.573 123.397 122.820 0.008 0.000 1.898 291 A HA -0.054 4.264 4.320 -0.003 0.000 0.216 291 A C 2.414 180.040 177.584 0.069 0.000 1.181 291 A CA 1.845 53.893 52.037 0.019 0.000 0.620 291 A CB -1.144 17.848 19.000 -0.013 0.000 0.819 291 A HN 0.512 nan 8.150 nan 0.000 0.442 292 G N -0.192 108.666 108.800 0.098 0.000 2.418 292 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.217 292 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.217 292 G C 1.547 176.505 174.900 0.097 0.000 1.158 292 G CA 1.048 46.280 45.100 0.221 0.000 0.771 292 G HN 0.428 nan 8.290 nan 0.000 0.545 293 L N 0.578 121.818 121.223 0.029 0.000 2.109 293 L HA 0.060 4.398 4.340 -0.003 0.000 0.207 293 L C 3.379 180.218 176.870 -0.051 0.000 1.086 293 L CA 0.788 55.601 54.840 -0.045 0.000 0.760 293 L CB -0.347 41.723 42.059 0.018 0.000 0.910 293 L HN 0.289 nan 8.230 nan 0.000 0.437 294 A N 0.534 123.354 122.820 -0.002 0.000 1.877 294 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 294 A C 2.422 180.073 177.584 0.113 0.000 1.186 294 A CA 1.814 53.888 52.037 0.062 0.000 0.620 294 A CB -1.365 17.654 19.000 0.033 0.000 0.822 294 A HN 0.420 nan 8.150 nan 0.000 0.443 295 G N -0.137 108.690 108.800 0.044 0.000 2.446 295 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.217 295 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.217 295 G C 1.510 176.181 174.900 -0.382 0.000 1.168 295 G CA 1.337 46.480 45.100 0.072 0.000 0.771 295 G HN 0.541 nan 8.290 nan 0.000 0.551 296 L N -0.486 120.130 121.223 -1.011 0.000 2.046 296 L HA 0.032 4.370 4.340 -0.003 0.000 0.208 296 L C 2.446 179.060 176.870 -0.427 0.000 1.077 296 L CA 1.899 55.972 54.840 -1.280 0.000 0.747 296 L CB -0.749 40.512 42.059 -1.330 0.000 0.896 296 L HN 0.467 nan 8.230 nan 0.000 0.432 297 W N 0.450 121.544 121.300 -0.342 0.000 2.335 297 W HA -0.085 4.573 4.660 -0.003 0.000 0.311 297 W C 2.263 178.727 176.519 -0.093 0.000 1.213 297 W CA 2.558 59.803 57.345 -0.168 0.000 1.274 297 W CB -0.906 28.488 29.460 -0.110 0.000 1.148 297 W HN 0.227 nan 8.180 nan 0.000 0.498 298 G N 0.863 109.661 108.800 -0.002 0.000 2.586 298 G HA2 -0.395 3.563 3.960 -0.003 0.000 0.218 298 G HA3 -0.395 3.563 3.960 -0.003 0.000 0.218 298 G C 1.501 176.289 174.900 -0.187 0.000 1.216 298 G CA 2.771 47.785 45.100 -0.143 0.000 0.786 298 G HN 0.653 nan 8.290 nan 0.000 0.583 299 V N -1.297 118.589 119.914 -0.045 0.000 2.720 299 V HA -0.107 4.012 4.120 -0.003 0.000 0.256 299 V C 2.550 178.608 176.094 -0.061 0.000 1.082 299 V CA 2.703 65.018 62.300 0.026 0.000 1.101 299 V CB -1.179 30.764 31.823 0.200 0.000 0.693 299 V HN 0.297 nan 8.190 nan 0.000 0.479 300 T N 0.866 115.322 114.554 -0.164 0.000 2.770 300 T HA 0.103 4.451 4.350 -0.003 0.000 0.263 300 T C 1.074 175.638 174.700 -0.226 0.000 1.039 300 T CA 1.380 63.376 62.100 -0.174 0.000 1.142 300 T CB -0.289 68.469 68.868 -0.183 0.000 0.868 300 T HN 0.354 nan 8.240 nan 0.000 0.435 310 D N 1.820 122.246 120.400 0.044 0.000 2.454 310 D HA 0.364 5.003 4.640 -0.003 0.000 0.247 310 D C -2.464 173.891 176.300 0.092 0.000 1.129 310 D CA -1.688 52.364 54.000 0.087 0.000 0.877 310 D CB 1.730 42.616 40.800 0.143 0.000 1.082 310 D HN 0.072 nan 8.370 nan 0.000 0.537 311 P HA 0.108 nan 4.420 nan 0.000 0.276 311 P C 0.080 177.439 177.300 0.098 0.000 1.253 311 P CA -0.240 62.880 63.100 0.033 0.000 0.766 311 P CB 0.639 32.317 31.700 -0.037 0.000 0.845 312 C N 2.565 121.936 119.300 0.117 0.000 4.165 312 C HA -0.151 4.307 4.460 -0.003 0.000 0.299 312 C C 0.674 175.841 174.990 0.295 0.000 1.445 312 C CA 0.909 60.062 59.018 0.225 0.000 2.029 312 C CB -3.225 24.726 27.740 0.353 0.000 1.288 312 C HN 0.729 nan 8.230 nan 0.000 0.752 313 D N -1.957 118.579 120.400 0.227 0.000 2.733 313 D HA -0.188 4.451 4.640 -0.003 0.000 0.232 313 D C 0.949 177.442 176.300 0.321 0.000 1.161 313 D CA 1.126 55.278 54.000 0.253 0.000 0.653 313 D CB -0.965 39.979 40.800 0.239 0.000 1.052 313 D HN 0.623 nan 8.370 nan 0.000 0.424 314 V N -0.623 119.490 119.914 0.331 0.000 2.287 314 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 314 V C 1.923 178.248 176.094 0.386 0.000 1.053 314 V CA 2.305 64.819 62.300 0.356 0.000 1.027 314 V CB -0.320 31.657 31.823 0.255 0.000 0.646 314 V HN 0.381 nan 8.190 nan 0.000 0.447 315 F N 1.416 121.492 119.950 0.210 0.000 2.163 315 F HA 0.142 4.667 4.527 -0.003 0.000 0.297 315 F C 2.194 178.114 175.800 0.200 0.000 1.094 315 F CA 1.586 59.707 58.000 0.201 0.000 1.290 315 F CB -0.902 38.187 39.000 0.150 0.000 1.017 315 F HN 0.207 nan 8.300 nan 0.000 0.483 316 G N -0.230 108.731 108.800 0.268 0.000 2.475 316 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.220 316 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.220 316 G C 1.438 176.410 174.900 0.120 0.000 1.125 316 G CA 1.592 46.791 45.100 0.166 0.000 0.755 316 G HN 0.370 nan 8.290 nan 0.000 0.565 317 V N -1.024 118.979 119.914 0.148 0.000 2.735 317 V HA 0.079 4.197 4.120 -0.003 0.000 0.234 317 V C 2.242 178.305 176.094 -0.053 0.000 1.121 317 V CA 0.777 63.127 62.300 0.082 0.000 1.160 317 V CB -0.640 31.238 31.823 0.092 0.000 0.908 317 V HN 0.337 nan 8.190 nan 0.000 0.495 318 H N 0.606 119.693 119.070 0.029 0.000 2.389 318 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 318 H C 2.296 177.623 175.328 -0.002 0.000 1.081 318 H CA 1.723 57.799 56.048 0.046 0.000 1.345 318 H CB -0.186 29.685 29.762 0.182 0.000 1.393 318 H HN 0.492 nan 8.280 nan 0.000 0.520 319 G N 0.487 109.239 108.800 -0.081 0.000 2.424 319 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.214 319 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.214 319 G C 1.924 176.512 174.900 -0.520 0.000 1.202 319 G CA 0.905 45.709 45.100 -0.493 0.000 0.793 319 G HN 0.210 nan 8.290 nan 0.000 0.534 320 V N 0.719 120.297 119.914 -0.559 0.000 2.307 320 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 320 V C 3.031 179.088 176.094 -0.061 0.000 1.045 320 V CA 1.809 63.983 62.300 -0.210 0.000 1.024 320 V CB -0.677 31.132 31.823 -0.024 0.000 0.651 320 V HN 0.503 nan 8.190 nan 0.000 0.449 321 C N 0.808 120.075 119.300 -0.056 0.000 2.446 321 C HA 0.062 4.521 4.460 -0.003 0.000 0.279 321 C C 2.880 177.871 174.990 0.001 0.000 1.366 321 C CA 0.319 59.320 59.018 -0.029 0.000 1.763 321 C CB -1.680 26.018 27.740 -0.070 0.000 1.929 321 C HN 0.668 nan 8.230 nan 0.000 0.509 322 G N 1.137 109.951 108.800 0.024 0.000 2.433 322 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.216 322 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.216 322 G C 1.465 176.444 174.900 0.132 0.000 1.186 322 G CA 0.816 45.996 45.100 0.133 0.000 0.779 322 G HN 0.518 nan 8.290 nan 0.000 0.543 323 I N 0.272 120.896 120.570 0.091 0.000 2.163 323 I HA -0.179 3.990 4.170 -0.003 0.000 0.243 323 I C 2.812 178.983 176.117 0.090 0.000 1.085 323 I CA 0.625 61.983 61.300 0.098 0.000 1.347 323 I CB -0.400 37.652 38.000 0.088 0.000 1.044 323 I HN 0.028 nan 8.210 nan 0.000 0.408 324 V N 1.120 121.074 119.914 0.066 0.000 2.287 324 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 324 V C 2.582 178.732 176.094 0.093 0.000 1.053 324 V CA 2.321 64.659 62.300 0.063 0.000 1.027 324 V CB -1.367 30.477 31.823 0.035 0.000 0.646 324 V HN 0.595 nan 8.190 nan 0.000 0.447 325 G N -1.435 107.425 108.800 0.100 0.000 2.418 325 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 325 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 325 G C 1.750 176.758 174.900 0.179 0.000 1.158 325 G CA 1.280 46.461 45.100 0.134 0.000 0.771 325 G HN 0.536 nan 8.290 nan 0.000 0.545 326 C N 0.370 119.776 119.300 0.177 0.000 2.429 326 C HA 0.042 4.500 4.460 -0.003 0.000 0.277 326 C C 2.853 177.939 174.990 0.160 0.000 1.262 326 C CA 0.484 59.611 59.018 0.183 0.000 1.733 326 C CB -0.960 26.877 27.740 0.162 0.000 2.010 326 C HN 0.472 nan 8.230 nan 0.000 0.483 327 I N 0.467 121.118 120.570 0.134 0.000 2.202 327 I HA -0.250 3.918 4.170 -0.003 0.000 0.242 327 I C 2.521 178.729 176.117 0.151 0.000 1.091 327 I CA 1.710 63.080 61.300 0.116 0.000 1.368 327 I CB -0.436 37.617 38.000 0.089 0.000 1.058 327 I HN 0.314 nan 8.210 nan 0.000 0.410 328 M N -0.110 119.602 119.600 0.187 0.000 2.374 328 M HA -0.132 4.347 4.480 -0.003 0.000 0.264 328 M C 2.199 178.703 176.300 0.340 0.000 1.067 328 M CA 1.442 56.913 55.300 0.286 0.000 1.103 328 M CB -0.683 32.098 32.600 0.301 0.000 1.402 328 M HN 0.248 nan 8.290 nan 0.000 0.444 329 T N 0.453 115.172 114.554 0.275 0.000 2.759 329 T HA -0.120 4.229 4.350 -0.003 0.000 0.269 329 T C 1.817 176.674 174.700 0.263 0.000 1.042 329 T CA 1.631 63.904 62.100 0.289 0.000 1.140 329 T CB -0.646 68.401 68.868 0.299 0.000 0.864 329 T HN 0.660 nan 8.240 nan 0.000 0.455 330 G N 0.200 109.137 108.800 0.228 0.000 2.598 330 G HA2 0.038 3.996 3.960 -0.003 0.000 0.215 330 G HA3 0.038 3.996 3.960 -0.003 0.000 0.215 330 G C 1.362 176.434 174.900 0.287 0.000 1.131 330 G CA 0.176 45.424 45.100 0.247 0.000 0.785 330 G HN 0.477 nan 8.290 nan 0.000 0.539 331 I N -1.201 119.468 120.570 0.164 0.000 2.681 331 I HA 0.194 4.362 4.170 -0.003 0.000 0.247 331 I C 1.734 177.758 176.117 -0.154 0.000 1.091 331 I CA 0.246 61.527 61.300 -0.032 0.000 1.442 331 I CB 0.034 37.864 38.000 -0.282 0.000 1.219 331 I HN 0.003 nan 8.210 nan 0.000 0.451 332 F N 1.105 121.112 119.950 0.094 0.000 2.748 332 F HA 0.098 4.623 4.527 -0.003 0.000 0.299 332 F C 2.338 178.120 175.800 -0.031 0.000 1.154 332 F CA 0.587 58.607 58.000 0.034 0.000 1.446 332 F CB -0.526 38.502 39.000 0.047 0.000 1.112 332 F HN -0.016 nan 8.300 nan 0.000 0.584 333 A N 0.341 123.176 122.820 0.024 0.000 2.119 333 A HA 0.274 4.593 4.320 -0.003 0.000 0.217 333 A C 1.626 178.866 177.584 -0.573 0.000 1.153 333 A CA 0.584 52.513 52.037 -0.181 0.000 0.692 333 A CB -0.977 17.927 19.000 -0.160 0.000 0.799 333 A HN 0.147 nan 8.150 nan 0.000 0.458 334 A N -0.037 122.355 122.820 -0.712 0.000 2.540 334 A HA 0.372 4.690 4.320 -0.003 0.000 0.239 334 A C 1.482 178.882 177.584 -0.307 0.000 1.061 334 A CA 0.439 52.046 52.037 -0.717 0.000 0.758 334 A CB 0.038 18.892 19.000 -0.244 0.000 0.991 334 A HN 0.386 nan 8.150 nan 0.000 0.502 335 S N 1.682 117.241 115.700 -0.234 0.000 2.374 335 S HA -0.220 4.249 4.470 -0.003 0.000 0.227 335 S C 2.306 176.877 174.600 -0.049 0.000 1.037 335 S CA 1.988 60.130 58.200 -0.097 0.000 1.024 335 S CB -0.463 62.705 63.200 -0.054 0.000 0.861 335 S HN 1.210 nan 8.310 nan 0.000 0.456 336 S N 1.270 116.947 115.700 -0.038 0.000 2.465 336 S HA 0.025 4.493 4.470 -0.003 0.000 0.241 336 S C 1.247 175.846 174.600 -0.001 0.000 1.000 336 S CA 0.796 58.990 58.200 -0.010 0.000 0.964 336 S CB -0.459 62.742 63.200 0.002 0.000 0.763 336 S HN 0.476 nan 8.310 nan 0.000 0.512 337 L N 0.637 121.854 121.223 -0.009 0.000 2.818 337 L HA 0.443 4.781 4.340 -0.003 0.000 0.243 337 L C 1.598 178.531 176.870 0.105 0.000 1.185 337 L CA 0.192 55.065 54.840 0.055 0.000 0.988 337 L CB 0.026 42.091 42.059 0.011 0.000 1.292 337 L HN 0.530 nan 8.230 nan 0.000 0.519 338 G N -0.260 108.568 108.800 0.047 0.000 2.175 338 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.244 338 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.244 338 G C 0.587 175.507 174.900 0.033 0.000 0.982 338 G CA -0.146 44.980 45.100 0.044 0.000 0.641 338 G HN 0.504 nan 8.290 nan 0.000 0.527 339 G N -0.776 108.034 108.800 0.016 0.000 2.563 339 G HA2 0.577 4.535 3.960 -0.003 0.000 0.283 339 G HA3 0.577 4.535 3.960 -0.003 0.000 0.283 339 G C 1.460 176.346 174.900 -0.023 0.000 1.309 339 G CA 0.916 46.019 45.100 0.004 0.000 1.022 339 G HN 1.290 nan 8.290 nan 0.000 0.501 340 V N -2.610 117.306 119.914 0.002 0.000 3.041 340 V HA 0.497 4.615 4.120 -0.003 0.000 0.260 340 V C 1.139 177.217 176.094 -0.027 0.000 1.105 340 V CA 0.810 63.121 62.300 0.019 0.000 1.125 340 V CB -1.262 30.621 31.823 0.099 0.000 0.730 340 V HN 2.165 nan 8.190 nan 0.000 0.479 341 G N -0.474 108.245 108.800 -0.135 0.000 2.640 341 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.686 341 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.686 341 G C -0.819 173.952 174.900 -0.215 0.000 1.229 341 G CA -0.595 44.384 45.100 -0.202 0.000 0.796 341 G HN 0.332 nan 8.290 nan 0.000 0.654 342 F N 1.414 121.370 119.950 0.010 0.000 2.496 342 F HA 0.534 5.060 4.527 -0.003 0.000 0.344 342 F C 1.568 177.365 175.800 -0.004 0.000 1.155 342 F CA 0.663 58.658 58.000 -0.008 0.000 1.302 342 F CB 0.385 39.383 39.000 -0.003 0.000 1.159 342 F HN 1.001 nan 8.300 nan 0.000 0.595 343 A N 1.478 124.415 122.820 0.195 0.000 2.577 343 A HA -0.036 4.282 4.320 -0.003 0.000 0.233 343 A C 0.474 178.110 177.584 0.086 0.000 1.076 343 A CA -0.389 51.712 52.037 0.107 0.000 0.767 343 A CB -0.317 18.728 19.000 0.076 0.000 1.017 343 A HN 0.800 nan 8.150 nan 0.000 0.511 344 E N -0.175 120.054 120.200 0.048 0.000 2.558 344 E HA 0.252 4.600 4.350 -0.003 0.000 0.255 344 E C 1.353 177.948 176.600 -0.008 0.000 0.968 344 E CA 1.222 57.636 56.400 0.024 0.000 0.939 344 E CB -0.070 29.637 29.700 0.012 0.000 0.921 344 E HN 1.432 nan 8.360 nan 0.000 0.477 345 G N 2.572 111.362 108.800 -0.017 0.000 2.179 345 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 345 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 345 G C 0.087 174.911 174.900 -0.127 0.000 0.977 345 G CA 0.219 45.279 45.100 -0.066 0.000 0.641 345 G HN 0.482 nan 8.290 nan 0.000 0.533 346 V N 2.309 122.169 119.914 -0.089 0.000 2.394 346 V HA 0.660 4.778 4.120 -0.003 0.000 0.282 346 V C 0.995 176.985 176.094 -0.172 0.000 1.031 346 V CA 0.082 62.284 62.300 -0.163 0.000 0.881 346 V CB 1.260 33.045 31.823 -0.064 0.000 0.982 346 V HN 0.687 nan 8.190 nan 0.000 0.451 347 T N 1.779 116.189 114.554 -0.239 0.000 2.881 347 T HA 0.385 4.733 4.350 -0.003 0.000 0.278 347 T C 1.145 175.455 174.700 -0.649 0.000 0.982 347 T CA -0.494 61.434 62.100 -0.287 0.000 0.989 347 T CB 1.244 70.033 68.868 -0.132 0.000 1.058 347 T HN 0.540 nan 8.240 nan 0.000 0.529 348 M N 0.768 120.023 119.600 -0.575 0.000 2.117 348 M HA 0.048 4.526 4.480 -0.003 0.000 0.262 348 M C 2.234 178.350 176.300 -0.307 0.000 1.065 348 M CA 2.329 57.286 55.300 -0.571 0.000 1.114 348 M CB -1.057 31.507 32.600 -0.060 0.000 1.361 348 M HN 0.923 nan 8.290 nan 0.000 0.408 349 G N -1.345 107.352 108.800 -0.171 0.000 2.422 349 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.218 349 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.218 349 G C 1.179 176.023 174.900 -0.094 0.000 1.146 349 G CA 1.483 46.524 45.100 -0.098 0.000 0.769 349 G HN 0.671 nan 8.290 nan 0.000 0.547 350 H N -0.295 118.661 119.070 -0.191 0.000 2.326 350 H HA -0.042 4.512 4.556 -0.003 0.000 0.301 350 H C 2.614 177.844 175.328 -0.163 0.000 1.081 350 H CA 1.993 57.949 56.048 -0.153 0.000 1.334 350 H CB -0.019 29.654 29.762 -0.148 0.000 1.385 350 H HN 0.328 nan 8.280 nan 0.000 0.504 351 Q N 0.590 120.284 119.800 -0.177 0.000 2.061 351 Q HA -0.114 4.224 4.340 -0.003 0.000 0.204 351 Q C 2.418 178.345 176.000 -0.121 0.000 0.984 351 Q CA 1.866 57.566 55.803 -0.171 0.000 0.846 351 Q CB -0.518 28.038 28.738 -0.303 0.000 0.902 351 Q HN 0.611 nan 8.270 nan 0.000 0.421 352 L N -0.320 120.835 121.223 -0.114 0.000 2.013 352 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 352 L C 2.282 179.110 176.870 -0.071 0.000 1.073 352 L CA 1.137 55.944 54.840 -0.055 0.000 0.753 352 L CB -0.666 41.365 42.059 -0.047 0.000 0.890 352 L HN 0.344 nan 8.230 nan 0.000 0.432 353 L N -0.591 120.558 121.223 -0.124 0.000 2.046 353 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 353 L C 2.346 179.132 176.870 -0.140 0.000 1.077 353 L CA 1.662 56.422 54.840 -0.133 0.000 0.747 353 L CB -0.435 41.519 42.059 -0.174 0.000 0.896 353 L HN -0.061 nan 8.230 nan 0.000 0.432 354 V N -0.305 119.494 119.914 -0.192 0.000 2.407 354 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 354 V C 2.687 178.749 176.094 -0.054 0.000 1.055 354 V CA 1.577 63.797 62.300 -0.133 0.000 1.049 354 V CB -0.686 31.064 31.823 -0.122 0.000 0.662 354 V HN 0.515 nan 8.190 nan 0.000 0.455 355 Q N -0.091 119.695 119.800 -0.025 0.000 2.020 355 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 355 Q C 2.324 178.337 176.000 0.022 0.000 0.982 355 Q CA 1.683 57.500 55.803 0.023 0.000 0.838 355 Q CB -0.668 28.104 28.738 0.056 0.000 0.899 355 Q HN 0.545 nan 8.270 nan 0.000 0.423 356 L N 0.696 121.923 121.223 0.007 0.000 2.013 356 L HA -0.232 4.107 4.340 -0.003 0.000 0.212 356 L C 2.364 179.240 176.870 0.011 0.000 1.073 356 L CA 1.493 56.342 54.840 0.015 0.000 0.753 356 L CB -0.516 41.544 42.059 0.003 0.000 0.890 356 L HN 0.268 nan 8.230 nan 0.000 0.432 357 E N -0.384 119.805 120.200 -0.019 0.000 2.110 357 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 357 E C 2.337 178.930 176.600 -0.012 0.000 0.988 357 E CA 1.363 57.748 56.400 -0.025 0.000 0.804 357 E CB -0.020 29.638 29.700 -0.070 0.000 0.745 357 E HN 0.370 nan 8.360 nan 0.000 0.458 358 S N 0.761 116.452 115.700 -0.014 0.000 2.368 358 S HA -0.128 4.340 4.470 -0.003 0.000 0.225 358 S C 2.035 176.651 174.600 0.028 0.000 1.030 358 S CA 0.823 59.018 58.200 -0.010 0.000 0.999 358 S CB -0.154 63.040 63.200 -0.009 0.000 0.844 358 S HN 0.184 nan 8.310 nan 0.000 0.459 359 I N 1.770 122.372 120.570 0.054 0.000 2.226 359 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 359 I C 2.675 178.855 176.117 0.105 0.000 1.100 359 I CA 1.161 62.516 61.300 0.091 0.000 1.374 359 I CB -0.476 37.584 38.000 0.101 0.000 1.057 359 I HN 0.260 nan 8.210 nan 0.000 0.413 360 A N 0.953 123.824 122.820 0.085 0.000 1.877 360 A HA -0.176 4.142 4.320 -0.003 0.000 0.216 360 A C 2.308 179.961 177.584 0.114 0.000 1.186 360 A CA 1.567 53.659 52.037 0.093 0.000 0.620 360 A CB -0.897 18.142 19.000 0.064 0.000 0.822 360 A HN 0.355 nan 8.150 nan 0.000 0.443 361 I N -0.281 120.352 120.570 0.104 0.000 2.163 361 I HA -0.272 3.897 4.170 -0.003 0.000 0.243 361 I C 2.636 178.877 176.117 0.206 0.000 1.085 361 I CA 1.914 63.308 61.300 0.155 0.000 1.347 361 I CB -0.561 37.510 38.000 0.118 0.000 1.044 361 I HN 0.279 nan 8.210 nan 0.000 0.408 362 T N 0.936 115.573 114.554 0.138 0.000 2.746 362 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 362 T C 1.919 176.762 174.700 0.238 0.000 1.039 362 T CA 1.399 63.587 62.100 0.147 0.000 1.142 362 T CB -0.285 68.636 68.868 0.089 0.000 0.866 362 T HN 0.238 nan 8.240 nan 0.000 0.444 363 I N 0.741 121.444 120.570 0.221 0.000 2.179 363 I HA -0.167 4.002 4.170 -0.003 0.000 0.242 363 I C 2.472 178.726 176.117 0.228 0.000 1.088 363 I CA 1.086 62.529 61.300 0.238 0.000 1.357 363 I CB -0.416 37.709 38.000 0.208 0.000 1.051 363 I HN 0.101 nan 8.210 nan 0.000 0.409 364 V N 0.004 120.037 119.914 0.198 0.000 2.307 364 V HA -0.266 3.852 4.120 -0.003 0.000 0.245 364 V C 2.110 178.324 176.094 0.200 0.000 1.045 364 V CA 1.589 63.983 62.300 0.157 0.000 1.024 364 V CB -0.713 31.175 31.823 0.108 0.000 0.651 364 V HN 0.593 nan 8.190 nan 0.000 0.449 365 W N 0.826 122.175 121.300 0.081 0.000 2.332 365 W HA -0.245 4.414 4.660 -0.001 0.000 0.321 365 W C 2.930 179.517 176.519 0.115 0.000 1.219 365 W CA 2.492 59.879 57.345 0.070 0.000 1.277 365 W CB -0.752 28.734 29.460 0.043 0.000 1.161 365 W HN 0.351 nan 8.180 nan 0.000 0.476 366 S N 0.113 116.123 115.700 0.518 0.000 2.370 366 S HA -0.119 4.349 4.470 -0.003 0.000 0.226 366 S C 2.057 176.974 174.600 0.528 0.000 1.033 366 S CA 2.126 60.661 58.200 0.559 0.000 1.011 366 S CB -0.929 62.618 63.200 0.578 0.000 0.852 366 S HN 0.315 nan 8.310 nan 0.000 0.457 367 G N 0.761 109.785 108.800 0.373 0.000 2.421 367 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.216 367 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.216 367 G C 1.497 176.575 174.900 0.296 0.000 1.171 367 G CA 1.145 46.428 45.100 0.305 0.000 0.775 367 G HN 0.470 nan 8.290 nan 0.000 0.543 368 V N 0.468 120.497 119.914 0.191 0.000 2.295 368 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 368 V C 3.047 179.273 176.094 0.220 0.000 1.049 368 V CA 1.566 63.943 62.300 0.129 0.000 1.024 368 V CB -0.384 31.417 31.823 -0.036 0.000 0.648 368 V HN 0.249 nan 8.190 nan 0.000 0.447 369 V N 0.249 120.286 119.914 0.204 0.000 2.358 369 V HA -0.204 3.915 4.120 -0.003 0.000 0.246 369 V C 2.697 179.031 176.094 0.401 0.000 1.047 369 V CA 1.828 64.259 62.300 0.219 0.000 1.035 369 V CB -1.143 30.763 31.823 0.138 0.000 0.658 369 V HN 0.542 nan 8.190 nan 0.000 0.452 370 A N -0.233 122.958 122.820 0.619 0.000 1.883 370 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 370 A C 2.126 180.042 177.584 0.554 0.000 1.186 370 A CA 2.078 54.517 52.037 0.670 0.000 0.624 370 A CB -0.799 18.604 19.000 0.671 0.000 0.822 370 A HN 0.501 nan 8.150 nan 0.000 0.444 371 F N 0.654 120.835 119.950 0.385 0.000 2.091 371 F HA -0.235 4.290 4.527 -0.004 0.000 0.299 371 F C 2.003 177.953 175.800 0.250 0.000 1.103 371 F CA 2.082 60.273 58.000 0.319 0.000 1.228 371 F CB -0.245 38.882 39.000 0.212 0.000 0.984 371 F HN 0.202 nan 8.300 nan 0.000 0.477 372 I N -0.151 120.614 120.570 0.325 0.000 2.226 372 I HA -0.240 3.929 4.170 -0.003 0.000 0.245 372 I C 2.746 178.914 176.117 0.084 0.000 1.100 372 I CA 1.419 62.816 61.300 0.160 0.000 1.374 372 I CB -1.279 36.808 38.000 0.145 0.000 1.057 372 I HN 0.296 nan 8.210 nan 0.000 0.413 373 G N -0.088 108.785 108.800 0.121 0.000 2.418 373 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.217 373 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.217 373 G C 1.449 176.419 174.900 0.117 0.000 1.158 373 G CA 0.626 45.776 45.100 0.084 0.000 0.771 373 G HN 0.254 nan 8.290 nan 0.000 0.545 374 Y N 0.985 121.417 120.300 0.221 0.000 2.220 374 Y HA 0.057 4.605 4.550 -0.003 0.000 0.291 374 Y C 2.823 178.662 175.900 -0.102 0.000 1.129 374 Y CA 0.967 59.078 58.100 0.019 0.000 1.161 374 Y CB -0.046 38.356 38.460 -0.097 0.000 0.997 374 Y HN -0.010 nan 8.280 nan 0.000 0.522 375 K N -0.009 120.348 120.400 -0.071 0.000 2.057 375 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 375 K C 2.144 178.715 176.600 -0.049 0.000 1.049 375 K CA 1.008 57.197 56.287 -0.162 0.000 0.931 375 K CB -0.905 31.401 32.500 -0.323 0.000 0.714 375 K HN 0.281 nan 8.250 nan 0.000 0.440 376 L N 1.095 122.313 121.223 -0.009 0.000 2.046 376 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 376 L C 2.239 179.125 176.870 0.026 0.000 1.077 376 L CA 1.918 56.765 54.840 0.011 0.000 0.747 376 L CB -0.727 41.343 42.059 0.019 0.000 0.896 376 L HN 0.145 nan 8.230 nan 0.000 0.432 377 A N -0.866 121.985 122.820 0.052 0.000 1.883 377 A HA -0.300 4.018 4.320 -0.003 0.000 0.217 377 A C 2.128 179.735 177.584 0.038 0.000 1.186 377 A CA 2.097 54.172 52.037 0.063 0.000 0.624 377 A CB -1.021 18.044 19.000 0.108 0.000 0.822 377 A HN 0.555 nan 8.150 nan 0.000 0.444 378 D N -0.358 120.055 120.400 0.022 0.000 2.144 378 D HA -0.059 4.579 4.640 -0.003 0.000 0.200 378 D C 1.786 178.081 176.300 -0.009 0.000 0.978 378 D CA 0.936 54.932 54.000 -0.005 0.000 0.833 378 D CB -0.177 40.601 40.800 -0.037 0.000 0.961 378 D HN 0.432 nan 8.370 nan 0.000 0.470 379 L N -0.244 120.975 121.223 -0.008 0.000 2.313 379 L HA -0.010 4.329 4.340 -0.003 0.000 0.214 379 L C 2.341 179.214 176.870 0.004 0.000 1.119 379 L CA 1.381 56.218 54.840 -0.004 0.000 0.809 379 L CB -0.418 41.638 42.059 -0.005 0.000 0.933 379 L HN 0.207 nan 8.230 nan 0.000 0.449 380 T N -3.557 111.004 114.554 0.011 0.000 3.044 380 T HA -0.004 4.344 4.350 -0.003 0.000 0.237 380 T C 1.434 176.146 174.700 0.019 0.000 1.001 380 T CA 0.904 63.013 62.100 0.016 0.000 1.160 380 T CB -0.198 68.682 68.868 0.021 0.000 0.889 380 T HN 0.121 nan 8.240 nan 0.000 0.442 381 V N -1.836 118.093 119.914 0.025 0.000 3.635 381 V HA 0.674 4.792 4.120 -0.003 0.000 0.266 381 V C 1.115 177.221 176.094 0.020 0.000 1.316 381 V CA 0.041 62.357 62.300 0.028 0.000 1.060 381 V CB -0.729 31.120 31.823 0.044 0.000 0.820 381 V HN 1.064 nan 8.190 nan 0.000 0.447 382 G N 0.282 109.090 108.800 0.013 0.000 2.879 382 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.686 382 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.686 382 G C -0.233 174.669 174.900 0.003 0.000 1.115 382 G CA -0.016 45.084 45.100 0.001 0.000 0.770 382 G HN 0.298 nan 8.290 nan 0.000 0.601 383 L N 1.318 122.531 121.223 -0.016 0.000 2.049 383 L HA 0.137 4.475 4.340 -0.003 0.000 0.203 383 L C 2.236 179.084 176.870 -0.037 0.000 1.074 383 L CA 0.854 55.681 54.840 -0.023 0.000 0.749 383 L CB -0.152 41.869 42.059 -0.062 0.000 0.907 383 L HN 0.594 nan 8.230 nan 0.000 0.439 384 R N 0.207 120.677 120.500 -0.050 0.000 2.491 384 R HA 0.122 4.460 4.340 -0.003 0.000 0.283 384 R C -0.380 175.904 176.300 -0.027 0.000 1.072 384 R CA -0.308 55.761 56.100 -0.052 0.000 1.048 384 R CB 1.220 31.483 30.300 -0.061 0.000 0.983 384 R HN -0.075 nan 8.270 nan 0.000 0.450 385 V N 6.387 126.286 119.914 -0.024 0.000 2.585 385 V HA 0.084 4.202 4.120 -0.003 0.000 0.296 385 V C -1.367 174.723 176.094 -0.006 0.000 1.035 385 V CA -1.242 61.056 62.300 -0.003 0.000 1.084 385 V CB 0.598 32.421 31.823 -0.001 0.000 0.953 385 V HN 0.752 nan 8.190 nan 0.000 0.483 386 P HA 0.000 nan 4.420 nan 0.000 0.216 386 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 386 P CB 0.000 31.701 31.700 0.002 0.000 0.726