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 3ejx_1_E DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 25 G C 0.000 174.910 174.900 0.016 0.000 0.946 25 G CA 0.000 45.116 45.100 0.027 0.000 0.502 26 V N 0.701 120.612 119.914 -0.004 0.000 2.777 26 V HA 0.642 4.768 4.120 0.010 0.000 0.306 26 V C -1.016 175.001 176.094 -0.127 0.000 1.112 26 V CA -0.899 61.363 62.300 -0.063 0.000 0.917 26 V CB 2.198 33.963 31.823 -0.096 0.000 1.018 26 V HN 0.366 nan 8.190 nan 0.000 0.426 27 L N 4.620 125.789 121.223 -0.090 0.000 2.313 27 L HA 0.659 5.004 4.340 0.010 0.000 0.283 27 L C -0.424 176.443 176.870 -0.005 0.000 1.013 27 L CA 0.099 54.929 54.840 -0.016 0.000 0.816 27 L CB 1.171 43.286 42.059 0.095 0.000 1.236 27 L HN 0.641 nan 8.230 nan 0.000 0.419 28 H N 6.005 125.206 119.070 0.219 0.000 2.527 28 H HA 0.558 5.117 4.556 0.005 0.000 0.321 28 H C -0.772 174.682 175.328 0.210 0.000 1.087 28 H CA 0.066 56.202 56.048 0.147 0.000 1.337 28 H CB 1.041 30.841 29.762 0.065 0.000 1.440 28 H HN 0.645 nan 8.280 nan 0.000 0.490 29 F N -0.514 119.516 119.950 0.132 0.000 2.779 29 F HA 0.613 5.143 4.527 0.005 0.000 0.316 29 F C -1.809 173.991 175.800 -0.000 0.000 1.164 29 F CA -1.115 56.896 58.000 0.019 0.000 0.924 29 F CB 0.696 39.657 39.000 -0.065 0.000 1.348 29 F HN 0.126 nan 8.300 nan 0.000 0.467 30 V N 1.486 121.403 119.914 0.005 0.000 2.638 30 V HA 0.512 4.638 4.120 0.010 0.000 0.306 30 V C -0.831 175.208 176.094 -0.091 0.000 1.052 30 V CA -0.842 61.388 62.300 -0.117 0.000 0.885 30 V CB 1.710 33.531 31.823 -0.004 0.000 0.999 30 V HN 0.783 nan 8.190 nan 0.000 0.424 31 K N 3.268 123.433 120.400 -0.392 0.000 2.201 31 K HA 0.608 4.933 4.320 0.010 0.000 0.278 31 K C -1.622 174.761 176.600 -0.361 0.000 1.027 31 K CA -0.014 56.026 56.287 -0.412 0.000 0.909 31 K CB 0.606 32.466 32.500 -1.067 0.000 1.062 31 K HN 0.536 nan 8.250 nan 0.000 0.465 32 Y N 1.597 121.842 120.300 -0.093 0.000 2.605 32 Y HA 0.418 4.973 4.550 0.008 0.000 0.343 32 Y C -0.486 175.475 175.900 0.102 0.000 1.036 32 Y CA -0.587 57.504 58.100 -0.015 0.000 1.065 32 Y CB 1.900 40.338 38.460 -0.036 0.000 1.288 32 Y HN 0.799 nan 8.280 nan 0.000 0.481 33 H N -1.649 117.561 119.070 0.233 0.000 2.996 33 H HA 0.733 5.294 4.556 0.009 0.000 0.368 33 H C -1.111 174.328 175.328 0.186 0.000 1.185 33 H CA -1.401 54.743 56.048 0.161 0.000 1.160 33 H CB 1.665 31.459 29.762 0.053 0.000 1.820 33 H HN 0.819 nan 8.280 nan 0.000 0.547 34 G N 2.702 111.649 108.800 0.244 0.000 2.744 34 G HA2 0.490 4.456 3.960 0.010 0.000 0.309 34 G HA3 0.490 4.456 3.960 0.010 0.000 0.309 34 G C -0.077 174.965 174.900 0.237 0.000 1.328 34 G CA -0.940 44.258 45.100 0.163 0.000 1.034 34 G HN 0.941 nan 8.290 nan 0.000 0.518 35 L N 1.003 122.387 121.223 0.269 0.000 3.843 35 L HA -0.302 4.044 4.340 0.010 0.000 0.411 35 L C 1.783 178.772 176.870 0.199 0.000 1.205 35 L CA 0.808 55.783 54.840 0.226 0.000 0.945 35 L CB -1.139 41.000 42.059 0.132 0.000 1.929 35 L HN 1.372 nan 8.230 nan 0.000 0.934 36 G N -0.647 108.334 108.800 0.303 0.000 2.195 36 G HA2 -0.347 3.618 3.960 0.010 0.000 0.246 36 G HA3 -0.347 3.618 3.960 0.010 0.000 0.246 36 G C 0.154 175.040 174.900 -0.023 0.000 0.984 36 G CA 0.368 45.462 45.100 -0.010 0.000 0.633 36 G HN 0.611 nan 8.290 nan 0.000 0.525 37 N N 1.883 120.610 118.700 0.044 0.000 2.415 37 N HA 0.346 5.092 4.740 0.010 0.000 0.250 37 N C -0.624 174.728 175.510 -0.263 0.000 1.127 37 N CA 0.060 53.054 53.050 -0.093 0.000 0.945 37 N CB 0.256 38.809 38.487 0.110 0.000 1.196 37 N HN 0.475 nan 8.380 nan 0.000 0.499 38 D N 2.986 123.089 120.400 -0.495 0.000 2.163 38 D HA 0.284 4.929 4.640 0.010 0.000 0.248 38 D C -0.643 175.127 176.300 -0.883 0.000 1.035 38 D CA -0.152 53.602 54.000 -0.410 0.000 0.872 38 D CB 0.965 41.671 40.800 -0.156 0.000 1.183 38 D HN 0.217 nan 8.370 nan 0.000 0.445 39 F N -0.453 119.503 119.950 0.011 0.000 2.613 39 F HA 0.447 4.979 4.527 0.008 0.000 0.314 39 F C 0.062 175.798 175.800 -0.107 0.000 1.075 39 F CA -1.218 56.745 58.000 -0.062 0.000 0.945 39 F CB 1.859 40.813 39.000 -0.077 0.000 1.310 39 F HN 0.113 nan 8.300 nan 0.000 0.467 40 I N 3.223 123.796 120.570 0.004 0.000 2.307 40 I HA 0.267 4.442 4.170 0.010 0.000 0.289 40 I C -1.132 174.870 176.117 -0.192 0.000 1.021 40 I CA -0.462 60.747 61.300 -0.151 0.000 1.224 40 I CB 0.862 38.646 38.000 -0.359 0.000 1.376 40 I HN 0.239 nan 8.210 nan 0.000 0.470 41 L N 8.112 129.205 121.223 -0.216 0.000 2.295 41 L HA 0.514 4.860 4.340 0.010 0.000 0.285 41 L C -0.170 176.424 176.870 -0.460 0.000 1.035 41 L CA -0.367 54.156 54.840 -0.528 0.000 0.806 41 L CB 1.709 43.158 42.059 -1.018 0.000 1.214 41 L HN 0.375 nan 8.230 nan 0.000 0.426 42 V N 0.606 120.329 119.914 -0.320 0.000 2.656 42 V HA 0.556 4.682 4.120 0.010 0.000 0.307 42 V C -0.750 175.474 176.094 0.216 0.000 1.051 42 V CA -0.734 61.564 62.300 -0.003 0.000 0.893 42 V CB 1.960 33.783 31.823 0.001 0.000 0.999 42 V HN 0.719 nan 8.190 nan 0.000 0.426 43 D N 4.255 124.849 120.400 0.324 0.000 2.374 43 D HA 0.188 4.833 4.640 0.010 0.000 0.240 43 D C 0.193 176.581 176.300 0.147 0.000 1.229 43 D CA 0.454 54.568 54.000 0.190 0.000 0.895 43 D CB 0.331 41.171 40.800 0.067 0.000 1.046 43 D HN 0.732 nan 8.370 nan 0.000 0.498 44 N N 3.472 122.263 118.700 0.151 0.000 2.338 44 N HA 0.092 4.838 4.740 0.010 0.000 0.251 44 N C 0.876 176.448 175.510 0.103 0.000 1.199 44 N CA -0.124 53.018 53.050 0.154 0.000 0.879 44 N CB 0.258 38.884 38.487 0.231 0.000 1.159 44 N HN 0.360 nan 8.380 nan 0.000 0.514 45 R N 0.290 120.834 120.500 0.074 0.000 2.237 45 R HA -0.060 4.285 4.340 0.010 0.000 0.219 45 R C 0.846 177.183 176.300 0.061 0.000 1.080 45 R CA 1.198 57.347 56.100 0.082 0.000 0.995 45 R CB 0.084 30.422 30.300 0.063 0.000 0.875 45 R HN 0.328 nan 8.270 nan 0.000 0.462 46 D N -0.813 119.616 120.400 0.049 0.000 2.340 46 D HA -0.002 4.644 4.640 0.010 0.000 0.220 46 D C 0.236 176.556 176.300 0.034 0.000 1.039 46 D CA 0.216 54.238 54.000 0.036 0.000 0.866 46 D CB 0.455 41.276 40.800 0.034 0.000 0.913 46 D HN -0.050 nan 8.370 nan 0.000 0.523 47 S N -1.266 114.457 115.700 0.038 0.000 2.588 47 S HA 0.310 4.786 4.470 0.010 0.000 0.269 47 S C -0.216 174.394 174.600 0.017 0.000 1.157 47 S CA -0.404 57.810 58.200 0.023 0.000 0.824 47 S CB 1.563 64.775 63.200 0.020 0.000 1.126 47 S HN -0.091 nan 8.310 nan 0.000 0.464 48 S N 0.720 116.422 115.700 0.004 0.000 2.517 48 S HA 0.314 4.790 4.470 0.010 0.000 0.214 48 S C -0.062 174.521 174.600 -0.028 0.000 0.991 48 S CA 0.110 58.308 58.200 -0.003 0.000 0.906 48 S CB -0.203 62.995 63.200 -0.002 0.000 0.789 48 S HN 0.655 nan 8.310 nan 0.000 0.513 49 E N 2.170 122.348 120.200 -0.037 0.000 2.166 49 E HA 0.369 4.724 4.350 0.010 0.000 0.275 49 E C -2.722 173.796 176.600 -0.135 0.000 0.941 49 E CA -2.507 53.854 56.400 -0.065 0.000 0.784 49 E CB 1.254 30.936 29.700 -0.030 0.000 1.115 49 E HN 0.189 nan 8.360 nan 0.000 0.399 50 P HA -0.041 nan 4.420 nan 0.000 0.266 50 P C 0.077 177.239 177.300 -0.231 0.000 1.195 50 P CA 0.140 62.872 63.100 -0.612 0.000 0.768 50 P CB 0.636 31.696 31.700 -1.067 0.000 0.838 51 K N 2.205 122.571 120.400 -0.056 0.000 2.280 51 K HA -0.056 4.270 4.320 0.010 0.000 0.202 51 K C 1.108 177.797 176.600 0.148 0.000 1.047 51 K CA 1.040 57.393 56.287 0.109 0.000 0.942 51 K CB -0.409 32.213 32.500 0.203 0.000 0.739 51 K HN 0.539 nan 8.250 nan 0.000 0.457 52 I N -3.018 117.685 120.570 0.222 0.000 3.042 52 I HA 0.301 4.477 4.170 0.010 0.000 0.310 52 I C 0.052 176.336 176.117 0.278 0.000 1.117 52 I CA -1.225 60.221 61.300 0.244 0.000 1.003 52 I CB 1.974 40.153 38.000 0.297 0.000 1.228 52 I HN -0.197 nan 8.210 nan 0.000 0.443 53 T N -0.516 114.151 114.554 0.187 0.000 2.847 53 T HA 0.304 4.660 4.350 0.010 0.000 0.279 53 T C 0.669 175.392 174.700 0.039 0.000 0.984 53 T CA -0.295 61.866 62.100 0.102 0.000 0.988 53 T CB 1.436 70.316 68.868 0.020 0.000 1.040 53 T HN 0.793 nan 8.240 nan 0.000 0.528 54 Q N -0.076 119.545 119.800 -0.298 0.000 2.119 54 Q HA -0.123 4.222 4.340 0.010 0.000 0.201 54 Q C 2.152 178.037 176.000 -0.192 0.000 0.972 54 Q CA 1.569 57.025 55.803 -0.577 0.000 0.847 54 Q CB -0.147 28.165 28.738 -0.710 0.000 0.903 54 Q HN 0.735 nan 8.270 nan 0.000 0.433 55 E N 0.802 120.934 120.200 -0.112 0.000 2.077 55 E HA -0.183 4.173 4.350 0.010 0.000 0.193 55 E C 1.846 178.442 176.600 -0.007 0.000 0.989 55 E CA 1.121 57.489 56.400 -0.053 0.000 0.800 55 E CB -0.021 29.654 29.700 -0.042 0.000 0.746 55 E HN 0.341 nan 8.360 nan 0.000 0.452 56 Q N -0.249 119.567 119.800 0.026 0.000 2.167 56 Q HA -0.026 4.320 4.340 0.010 0.000 0.202 56 Q C 2.164 178.210 176.000 0.077 0.000 0.970 56 Q CA 1.180 57.016 55.803 0.056 0.000 0.855 56 Q CB -0.132 28.657 28.738 0.084 0.000 0.911 56 Q HN 0.302 nan 8.270 nan 0.000 0.438 57 A N 1.197 124.096 122.820 0.132 0.000 1.902 57 A HA -0.125 4.201 4.320 0.010 0.000 0.217 57 A C 2.314 179.944 177.584 0.078 0.000 1.181 57 A CA 1.548 53.685 52.037 0.167 0.000 0.623 57 A CB -0.803 18.430 19.000 0.387 0.000 0.818 57 A HN 0.391 nan 8.150 nan 0.000 0.443 58 A N -0.228 122.619 122.820 0.045 0.000 1.908 58 A HA -0.173 4.153 4.320 0.010 0.000 0.218 58 A C 2.112 179.708 177.584 0.019 0.000 1.181 58 A CA 1.868 53.918 52.037 0.022 0.000 0.627 58 A CB -0.356 18.643 19.000 -0.002 0.000 0.818 58 A HN 0.382 nan 8.150 nan 0.000 0.445 59 K N -0.199 120.211 120.400 0.017 0.000 2.025 59 K HA -0.001 4.324 4.320 0.010 0.000 0.207 59 K C 1.901 178.516 176.600 0.025 0.000 1.049 59 K CA 1.114 57.413 56.287 0.020 0.000 0.933 59 K CB -0.710 31.797 32.500 0.012 0.000 0.714 59 K HN 0.546 nan 8.250 nan 0.000 0.438 60 L N 0.431 121.658 121.223 0.007 0.000 2.191 60 L HA -0.181 4.165 4.340 0.010 0.000 0.212 60 L C 2.378 179.222 176.870 -0.044 0.000 1.103 60 L CA 0.711 55.531 54.840 -0.032 0.000 0.769 60 L CB -0.365 41.646 42.059 -0.080 0.000 0.908 60 L HN 0.145 nan 8.230 nan 0.000 0.438 61 C N -0.777 118.509 119.300 -0.023 0.000 2.500 61 C HA -0.037 4.428 4.460 0.010 0.000 0.273 61 C C 1.253 176.237 174.990 -0.009 0.000 1.428 61 C CA -0.795 58.204 59.018 -0.031 0.000 1.766 61 C CB -1.068 26.661 27.740 -0.018 0.000 1.817 61 C HN 0.384 nan 8.230 nan 0.000 0.543 62 D N 0.849 121.265 120.400 0.027 0.000 2.450 62 D HA -0.010 4.635 4.640 0.010 0.000 0.247 62 D C 0.997 177.319 176.300 0.036 0.000 1.162 62 D CA 0.240 54.279 54.000 0.065 0.000 0.879 62 D CB 0.551 41.446 40.800 0.158 0.000 1.163 62 D HN 0.403 nan 8.370 nan 0.000 0.472 63 R N 2.850 123.353 120.500 0.005 0.000 2.148 63 R HA -0.029 4.316 4.340 0.010 0.000 0.223 63 R C 1.366 177.618 176.300 -0.080 0.000 1.088 63 R CA 0.717 56.795 56.100 -0.035 0.000 0.985 63 R CB 0.228 30.500 30.300 -0.047 0.000 0.880 63 R HN 0.503 nan 8.270 nan 0.000 0.451 64 N N -0.562 118.056 118.700 -0.137 0.000 2.454 64 N HA 0.026 4.772 4.740 0.010 0.000 0.177 64 N C 1.047 176.314 175.510 -0.405 0.000 1.049 64 N CA 0.828 53.675 53.050 -0.338 0.000 0.887 64 N CB 0.234 38.389 38.487 -0.552 0.000 1.095 64 N HN 0.130 nan 8.380 nan 0.000 0.446 65 F N 0.751 120.692 119.950 -0.014 0.000 2.746 65 F HA 0.341 4.873 4.527 0.009 0.000 0.297 65 F C 1.711 177.505 175.800 -0.010 0.000 1.113 65 F CA -0.299 57.695 58.000 -0.010 0.000 1.367 65 F CB 0.502 39.497 39.000 -0.008 0.000 1.111 65 F HN -0.073 nan 8.300 nan 0.000 0.590 66 G N -0.533 108.340 108.800 0.122 0.000 3.212 66 G HA2 0.366 4.332 3.960 0.010 0.000 0.188 66 G HA3 0.366 4.332 3.960 0.010 0.000 0.188 66 G C 0.526 175.441 174.900 0.026 0.000 1.254 66 G CA -0.160 44.980 45.100 0.066 0.000 0.957 66 G HN -0.209 nan 8.290 nan 0.000 0.596 67 V N 0.519 120.431 119.914 -0.003 0.000 2.407 67 V HA 0.341 4.467 4.120 0.010 0.000 0.245 67 V C 1.476 177.588 176.094 0.030 0.000 1.041 67 V CA 1.707 64.019 62.300 0.020 0.000 1.040 67 V CB -0.914 30.835 31.823 -0.123 0.000 0.671 67 V HN 1.911 nan 8.190 nan 0.000 0.455 68 G N -0.238 108.551 108.800 -0.017 0.000 3.436 68 G HA2 0.464 4.430 3.960 0.010 0.000 0.685 68 G HA3 0.464 4.430 3.960 0.010 0.000 0.685 68 G C -0.588 174.282 174.900 -0.048 0.000 1.039 68 G CA -0.222 44.864 45.100 -0.023 0.000 0.879 68 G HN 1.403 nan 8.290 nan 0.000 0.478 69 A N 1.892 124.658 122.820 -0.090 0.000 2.544 69 A HA 0.774 5.100 4.320 0.010 0.000 0.291 69 A C 0.297 177.770 177.584 -0.186 0.000 1.055 69 A CA 0.349 52.291 52.037 -0.159 0.000 0.651 69 A CB 0.592 19.498 19.000 -0.157 0.000 1.296 69 A HN 0.482 nan 8.150 nan 0.000 0.431 70 D N -0.091 120.108 120.400 -0.335 0.000 2.347 70 D HA 0.374 5.020 4.640 0.010 0.000 0.213 70 D C 0.816 177.059 176.300 -0.095 0.000 0.985 70 D CA 2.013 55.845 54.000 -0.279 0.000 0.879 70 D CB 0.744 41.285 40.800 -0.433 0.000 0.919 70 D HN 1.095 nan 8.370 nan 0.000 0.526 71 G N -0.996 107.787 108.800 -0.027 0.000 2.451 71 G HA2 0.390 4.355 3.960 0.010 0.000 0.292 71 G HA3 0.390 4.355 3.960 0.010 0.000 0.292 71 G C -1.837 173.176 174.900 0.187 0.000 1.427 71 G CA -0.598 44.630 45.100 0.213 0.000 0.792 71 G HN -0.088 nan 8.290 nan 0.000 0.498 72 V N 0.731 120.690 119.914 0.074 0.000 2.448 72 V HA 0.599 4.725 4.120 0.010 0.000 0.295 72 V C -0.203 175.658 176.094 -0.388 0.000 1.025 72 V CA -0.536 61.644 62.300 -0.200 0.000 0.859 72 V CB 1.389 33.044 31.823 -0.281 0.000 0.988 72 V HN 0.606 nan 8.190 nan 0.000 0.431 73 I N 4.839 125.125 120.570 -0.472 0.000 2.433 73 I HA 0.514 4.690 4.170 0.010 0.000 0.292 73 I C -1.087 174.728 176.117 -0.503 0.000 1.001 73 I CA -0.307 60.758 61.300 -0.392 0.000 1.119 73 I CB 1.741 39.580 38.000 -0.268 0.000 1.289 73 I HN 0.425 nan 8.210 nan 0.000 0.438 74 F N 4.362 124.255 119.950 -0.094 0.000 2.436 74 F HA 0.595 5.148 4.527 0.043 0.000 0.340 74 F C 0.556 176.413 175.800 0.094 0.000 1.113 74 F CA -0.774 57.200 58.000 -0.043 0.000 1.022 74 F CB 1.576 40.515 39.000 -0.101 0.000 1.128 74 F HN 0.398 nan 8.300 nan 0.000 0.466 75 A N 6.313 129.245 122.820 0.186 0.000 2.316 75 A HA 0.687 5.013 4.320 0.010 0.000 0.311 75 A C -0.145 177.550 177.584 0.185 0.000 1.339 75 A CA -0.578 51.498 52.037 0.066 0.000 0.960 75 A CB -0.144 18.602 19.000 -0.423 0.000 1.152 75 A HN 0.722 nan 8.150 nan 0.000 0.547 76 M N 3.102 122.877 119.600 0.291 0.000 2.753 76 M HA 0.475 4.961 4.480 0.010 0.000 0.299 76 M C -2.534 173.915 176.300 0.248 0.000 1.219 76 M CA -2.382 53.046 55.300 0.212 0.000 0.900 76 M CB 0.866 33.560 32.600 0.158 0.000 1.628 76 M HN 0.287 nan 8.290 nan 0.000 0.502 77 P HA 0.093 nan 4.420 nan 0.000 0.269 77 P C 0.061 177.415 177.300 0.091 0.000 1.209 77 P CA 0.045 63.215 63.100 0.116 0.000 0.776 77 P CB 0.085 31.817 31.700 0.054 0.000 0.876 78 G N 1.230 110.043 108.800 0.021 0.000 2.690 78 G HA2 0.330 4.296 3.960 0.010 0.000 0.239 78 G HA3 0.330 4.296 3.960 0.010 0.000 0.239 78 G C -0.683 174.196 174.900 -0.034 0.000 1.233 78 G CA -0.192 44.903 45.100 -0.009 0.000 0.847 78 G HN 0.401 nan 8.290 nan 0.000 0.588 79 V N 1.846 121.717 119.914 -0.071 0.000 2.638 79 V HA 0.301 4.427 4.120 0.010 0.000 0.306 79 V C -0.234 175.763 176.094 -0.161 0.000 1.052 79 V CA -0.973 61.216 62.300 -0.185 0.000 0.885 79 V CB 1.768 33.302 31.823 -0.482 0.000 0.999 79 V HN 0.912 nan 8.190 nan 0.000 0.424 80 N N 3.668 122.291 118.700 -0.127 0.000 2.714 80 N HA -0.228 4.518 4.740 0.010 0.000 0.252 80 N C 1.116 176.599 175.510 -0.045 0.000 1.014 80 N CA 1.585 54.587 53.050 -0.079 0.000 0.735 80 N CB -1.050 37.389 38.487 -0.079 0.000 0.924 80 N HN 1.626 nan 8.380 nan 0.000 0.540 81 G N -2.386 106.387 108.800 -0.044 0.000 2.217 81 G HA2 -0.339 3.627 3.960 0.010 0.000 0.246 81 G HA3 -0.339 3.627 3.960 0.010 0.000 0.246 81 G C 0.333 175.220 174.900 -0.023 0.000 0.990 81 G CA 0.952 46.035 45.100 -0.029 0.000 0.627 81 G HN 1.116 nan 8.290 nan 0.000 0.522 82 T N -1.093 113.453 114.554 -0.012 0.000 2.860 82 T HA 0.474 4.830 4.350 0.010 0.000 0.299 82 T C 1.057 175.727 174.700 -0.049 0.000 1.045 82 T CA 0.485 62.593 62.100 0.013 0.000 1.071 82 T CB 1.270 70.182 68.868 0.073 0.000 0.985 82 T HN 0.001 nan 8.240 nan 0.000 0.537 83 D N 0.456 120.820 120.400 -0.059 0.000 2.117 83 D HA 0.039 4.685 4.640 0.010 0.000 0.197 83 D C 0.100 176.003 176.300 -0.662 0.000 0.987 83 D CA 1.741 55.553 54.000 -0.314 0.000 0.829 83 D CB -0.064 40.659 40.800 -0.128 0.000 0.961 83 D HN 0.692 nan 8.370 nan 0.000 0.460 84 Y N -1.419 118.947 120.300 0.111 0.000 2.728 84 Y HA 0.567 5.119 4.550 0.004 0.000 0.330 84 Y C -0.498 175.471 175.900 0.115 0.000 1.234 84 Y CA -1.382 56.797 58.100 0.133 0.000 1.070 84 Y CB 1.517 40.126 38.460 0.248 0.000 1.300 84 Y HN -0.201 nan 8.280 nan 0.000 0.467 85 A N 1.430 124.455 122.820 0.341 0.000 2.413 85 A HA 0.865 5.191 4.320 0.010 0.000 0.307 85 A C -1.490 176.210 177.584 0.193 0.000 1.087 85 A CA -0.788 51.383 52.037 0.224 0.000 0.750 85 A CB 1.957 21.098 19.000 0.234 0.000 1.296 85 A HN 0.743 nan 8.150 nan 0.000 0.423 86 M N 1.482 121.096 119.600 0.023 0.000 2.393 86 M HA 0.604 5.090 4.480 0.010 0.000 0.299 86 M C -1.249 175.067 176.300 0.027 0.000 1.103 86 M CA -0.332 54.985 55.300 0.028 0.000 0.910 86 M CB 1.706 34.095 32.600 -0.352 0.000 1.659 86 M HN 0.819 nan 8.290 nan 0.000 0.445 87 R N 3.918 124.478 120.500 0.100 0.000 2.744 87 R HA 0.772 5.118 4.340 0.010 0.000 0.279 87 R C -1.439 174.903 176.300 0.070 0.000 0.977 87 R CA -0.787 55.337 56.100 0.041 0.000 0.906 87 R CB 3.020 33.297 30.300 -0.038 0.000 1.197 87 R HN 0.849 nan 8.270 nan 0.000 0.463 88 I N 1.454 122.030 120.570 0.009 0.000 2.802 88 I HA 0.493 4.668 4.170 0.010 0.000 0.298 88 I C -1.623 174.598 176.117 0.174 0.000 1.176 88 I CA -0.757 60.544 61.300 0.001 0.000 1.025 88 I CB 2.026 40.002 38.000 -0.040 0.000 1.243 88 I HN 0.569 nan 8.210 nan 0.000 0.424 89 F N 5.239 125.292 119.950 0.171 0.000 2.467 89 F HA 0.446 4.968 4.527 -0.008 0.000 0.336 89 F C 0.504 176.357 175.800 0.089 0.000 1.123 89 F CA -1.138 56.945 58.000 0.138 0.000 0.964 89 F CB 1.600 40.714 39.000 0.189 0.000 1.136 89 F HN 0.490 nan 8.300 nan 0.000 0.447 90 N N 0.708 119.557 118.700 0.249 0.000 2.326 90 N HA -0.042 4.704 4.740 0.010 0.000 0.239 90 N C 1.108 176.683 175.510 0.109 0.000 1.301 90 N CA 0.311 53.445 53.050 0.140 0.000 0.909 90 N CB 0.981 39.508 38.487 0.067 0.000 1.156 90 N HN 0.634 nan 8.380 nan 0.000 0.462 91 S N -0.616 115.114 115.700 0.049 0.000 2.469 91 S HA -0.153 4.323 4.470 0.010 0.000 0.238 91 S C 0.869 175.478 174.600 0.016 0.000 0.998 91 S CA 0.950 59.162 58.200 0.020 0.000 0.957 91 S CB -0.150 63.034 63.200 -0.027 0.000 0.764 91 S HN 0.715 nan 8.310 nan 0.000 0.514 92 D N 0.241 120.649 120.400 0.014 0.000 2.339 92 D HA 0.224 4.870 4.640 0.010 0.000 0.217 92 D C 1.435 177.733 176.300 -0.003 0.000 1.050 92 D CA 0.651 54.657 54.000 0.010 0.000 0.856 92 D CB -0.390 40.420 40.800 0.016 0.000 0.922 92 D HN 0.530 nan 8.370 nan 0.000 0.518 93 G N 0.563 109.364 108.800 0.002 0.000 2.241 93 G HA2 -0.304 3.661 3.960 0.010 0.000 0.244 93 G HA3 -0.304 3.661 3.960 0.010 0.000 0.244 93 G C 0.486 175.311 174.900 -0.125 0.000 0.998 93 G CA 0.395 45.453 45.100 -0.070 0.000 0.621 93 G HN 0.802 nan 8.290 nan 0.000 0.519 94 S N -0.058 115.619 115.700 -0.038 0.000 2.584 94 S HA 0.480 4.955 4.470 0.010 0.000 0.270 94 S C 0.052 174.686 174.600 0.057 0.000 1.346 94 S CA 0.509 58.695 58.200 -0.023 0.000 1.018 94 S CB 1.938 65.141 63.200 0.005 0.000 0.899 94 S HN 0.756 nan 8.310 nan 0.000 0.542 95 E N 2.205 122.454 120.200 0.082 0.000 2.102 95 E HA 0.398 4.754 4.350 0.010 0.000 0.263 95 E C -2.378 174.295 176.600 0.123 0.000 0.894 95 E CA -2.235 54.300 56.400 0.224 0.000 0.746 95 E CB 0.840 30.723 29.700 0.306 0.000 1.129 95 E HN 0.581 nan 8.360 nan 0.000 0.416 96 P HA 0.106 nan 4.420 nan 0.000 0.278 96 P C -0.107 177.206 177.300 0.021 0.000 1.258 96 P CA -0.258 62.862 63.100 0.034 0.000 0.811 96 P CB 1.074 32.785 31.700 0.018 0.000 1.063 97 E N 0.180 120.373 120.200 -0.012 0.000 2.478 97 E HA 0.147 4.503 4.350 0.010 0.000 0.194 97 E C 0.709 177.272 176.600 -0.062 0.000 1.045 97 E CA 0.501 56.881 56.400 -0.032 0.000 0.868 97 E CB -0.011 29.666 29.700 -0.038 0.000 0.885 97 E HN 0.323 nan 8.360 nan 0.000 0.505 98 M N -0.146 119.420 119.600 -0.056 0.000 2.895 98 M HA 0.298 4.784 4.480 0.010 0.000 0.271 98 M C -2.031 174.223 176.300 -0.076 0.000 1.174 98 M CA -0.821 54.428 55.300 -0.086 0.000 0.816 98 M CB 2.255 34.802 32.600 -0.088 0.000 1.647 98 M HN 0.072 nan 8.290 nan 0.000 0.506 99 C N 0.596 119.826 119.300 -0.115 0.000 2.817 99 C HA 0.629 5.095 4.460 0.010 0.000 0.385 99 C C 1.162 176.070 174.990 -0.138 0.000 1.050 99 C CA 0.231 59.177 59.018 -0.121 0.000 1.245 99 C CB 0.493 28.108 27.740 -0.208 0.000 1.706 99 C HN 1.083 nan 8.230 nan 0.000 0.488 100 G N 3.617 112.369 108.800 -0.079 0.000 2.414 100 G HA2 -0.108 3.858 3.960 0.010 0.000 0.215 100 G HA3 -0.108 3.858 3.960 0.010 0.000 0.215 100 G C 1.300 176.171 174.900 -0.048 0.000 1.188 100 G CA 0.920 45.980 45.100 -0.065 0.000 0.783 100 G HN 0.776 nan 8.290 nan 0.000 0.537 101 N N 1.265 119.964 118.700 -0.001 0.000 2.166 101 N HA -0.090 4.655 4.740 0.010 0.000 0.186 101 N C 2.338 177.824 175.510 -0.040 0.000 1.019 101 N CA 1.269 54.356 53.050 0.061 0.000 0.856 101 N CB -0.634 37.983 38.487 0.216 0.000 0.993 101 N HN 0.323 nan 8.380 nan 0.000 0.426 102 G N 0.655 109.283 108.800 -0.287 0.000 2.422 102 G HA2 -0.176 3.789 3.960 0.010 0.000 0.218 102 G HA3 -0.176 3.789 3.960 0.010 0.000 0.218 102 G C 1.605 176.341 174.900 -0.274 0.000 1.146 102 G CA 0.504 45.245 45.100 -0.598 0.000 0.769 102 G HN 0.262 nan 8.290 nan 0.000 0.547 103 V N 0.451 120.250 119.914 -0.191 0.000 2.667 103 V HA -0.009 4.117 4.120 0.010 0.000 0.252 103 V C 2.838 178.918 176.094 -0.025 0.000 1.065 103 V CA 1.508 63.729 62.300 -0.132 0.000 1.083 103 V CB -0.350 31.366 31.823 -0.178 0.000 0.692 103 V HN 0.352 nan 8.190 nan 0.000 0.468 104 R N -1.196 119.290 120.500 -0.023 0.000 2.090 104 R HA -0.125 4.221 4.340 0.010 0.000 0.228 104 R C 2.301 178.593 176.300 -0.012 0.000 1.110 104 R CA 1.663 57.774 56.100 0.018 0.000 0.973 104 R CB -0.740 29.578 30.300 0.029 0.000 0.869 104 R HN 0.511 nan 8.270 nan 0.000 0.440 105 C N 0.163 119.420 119.300 -0.073 0.000 2.446 105 C HA -0.084 4.381 4.460 0.010 0.000 0.277 105 C C 2.373 177.148 174.990 -0.358 0.000 1.275 105 C CA 0.151 59.023 59.018 -0.243 0.000 1.727 105 C CB -1.015 26.615 27.740 -0.183 0.000 2.010 105 C HN 0.417 nan 8.230 nan 0.000 0.486 106 F N 2.376 122.127 119.950 -0.331 0.000 2.126 106 F HA -0.140 4.389 4.527 0.004 0.000 0.299 106 F C 2.351 178.003 175.800 -0.247 0.000 1.096 106 F CA 1.568 59.408 58.000 -0.266 0.000 1.255 106 F CB -0.502 38.367 39.000 -0.218 0.000 0.997 106 F HN 0.169 nan 8.300 nan 0.000 0.479 107 A N 0.504 123.414 122.820 0.150 0.000 1.902 107 A HA -0.166 4.160 4.320 0.010 0.000 0.217 107 A C 2.394 180.008 177.584 0.049 0.000 1.181 107 A CA 1.439 53.568 52.037 0.154 0.000 0.623 107 A CB -0.620 18.553 19.000 0.288 0.000 0.818 107 A HN 0.330 nan 8.150 nan 0.000 0.443 108 R N -1.673 118.817 120.500 -0.018 0.000 2.081 108 R HA -0.086 4.260 4.340 0.010 0.000 0.235 108 R C 2.044 178.329 176.300 -0.024 0.000 1.131 108 R CA 1.385 57.492 56.100 0.011 0.000 0.960 108 R CB -0.798 29.531 30.300 0.048 0.000 0.856 108 R HN 0.705 nan 8.270 nan 0.000 0.436 109 F N 1.263 120.936 119.950 -0.462 0.000 2.069 109 F HA -0.264 4.264 4.527 0.002 0.000 0.298 109 F C 2.166 177.736 175.800 -0.384 0.000 1.113 109 F CA 1.044 58.783 58.000 -0.435 0.000 1.214 109 F CB 0.024 38.617 39.000 -0.678 0.000 0.978 109 F HN -0.128 nan 8.300 nan 0.000 0.474 110 I N 1.068 121.289 120.570 -0.582 0.000 2.179 110 I HA -0.295 3.881 4.170 0.010 0.000 0.242 110 I C 2.862 178.732 176.117 -0.411 0.000 1.088 110 I CA 1.560 62.404 61.300 -0.761 0.000 1.357 110 I CB -2.140 35.183 38.000 -1.129 0.000 1.051 110 I HN 0.239 nan 8.210 nan 0.000 0.409 111 A N 0.057 122.770 122.820 -0.178 0.000 1.940 111 A HA -0.220 4.106 4.320 0.010 0.000 0.219 111 A C 2.293 179.837 177.584 -0.066 0.000 1.176 111 A CA 1.630 53.658 52.037 -0.014 0.000 0.631 111 A CB -0.460 18.609 19.000 0.115 0.000 0.814 111 A HN 0.355 nan 8.150 nan 0.000 0.446 112 E N 0.223 120.379 120.200 -0.073 0.000 2.028 112 E HA -0.101 4.255 4.350 0.010 0.000 0.191 112 E C 2.016 178.529 176.600 -0.146 0.000 0.988 112 E CA 1.053 57.424 56.400 -0.048 0.000 0.799 112 E CB -0.434 29.298 29.700 0.054 0.000 0.755 112 E HN 0.637 nan 8.360 nan 0.000 0.447 113 L N 0.773 121.818 121.223 -0.297 0.000 2.191 113 L HA -0.133 4.212 4.340 0.010 0.000 0.212 113 L C 1.705 178.439 176.870 -0.227 0.000 1.103 113 L CA 0.983 55.615 54.840 -0.346 0.000 0.769 113 L CB -0.103 41.595 42.059 -0.602 0.000 0.908 113 L HN 0.002 nan 8.230 nan 0.000 0.438 114 E N -0.660 119.429 120.200 -0.186 0.000 2.498 114 E HA 0.022 4.377 4.350 0.010 0.000 0.203 114 E C -0.064 176.488 176.600 -0.079 0.000 1.013 114 E CA -0.143 56.192 56.400 -0.109 0.000 0.927 114 E CB 0.083 29.742 29.700 -0.068 0.000 1.012 114 E HN 0.365 nan 8.360 nan 0.000 0.482 115 N N 1.043 119.696 118.700 -0.078 0.000 2.738 115 N HA -0.183 4.562 4.740 0.010 0.000 0.249 115 N C -0.957 174.527 175.510 -0.043 0.000 1.047 115 N CA -0.094 52.928 53.050 -0.046 0.000 0.707 115 N CB -0.944 37.522 38.487 -0.035 0.000 0.937 115 N HN 0.106 nan 8.380 nan 0.000 0.545 116 L N 1.563 122.737 121.223 -0.081 0.000 2.275 116 L HA 0.378 4.724 4.340 0.010 0.000 0.288 116 L C 0.226 177.101 176.870 0.008 0.000 1.046 116 L CA -0.634 54.095 54.840 -0.185 0.000 0.805 116 L CB 1.451 43.175 42.059 -0.559 0.000 1.193 116 L HN 0.126 nan 8.230 nan 0.000 0.426 117 Q N 2.495 122.397 119.800 0.169 0.000 2.301 117 Q HA 0.707 5.052 4.340 0.010 0.000 0.267 117 Q C 0.449 176.604 176.000 0.259 0.000 1.035 117 Q CA -0.325 55.588 55.803 0.182 0.000 0.856 117 Q CB 2.110 30.915 28.738 0.111 0.000 1.337 117 Q HN 0.802 nan 8.270 nan 0.000 0.450 118 G N 1.543 110.439 108.800 0.159 0.000 2.698 118 G HA2 -0.306 3.660 3.960 0.010 0.000 0.233 118 G HA3 -0.306 3.660 3.960 0.010 0.000 0.233 118 G C -0.546 174.381 174.900 0.045 0.000 1.352 118 G CA -0.106 45.036 45.100 0.070 0.000 0.879 118 G HN 0.726 nan 8.290 nan 0.000 0.567 119 K N 0.684 121.022 120.400 -0.103 0.000 2.472 119 K HA 0.335 4.661 4.320 0.010 0.000 0.280 119 K C -0.182 176.180 176.600 -0.396 0.000 1.028 119 K CA 0.410 56.605 56.287 -0.154 0.000 1.045 119 K CB -0.038 32.376 32.500 -0.145 0.000 0.902 119 K HN 0.656 nan 8.250 nan 0.000 0.478 120 H N 0.769 119.762 119.070 -0.128 0.000 3.079 120 H HA 0.219 4.781 4.556 0.011 0.000 0.356 120 H C -1.270 173.779 175.328 -0.465 0.000 1.221 120 H CA -0.737 55.141 56.048 -0.283 0.000 1.185 120 H CB 2.016 31.605 29.762 -0.288 0.000 1.882 120 H HN 0.766 nan 8.280 nan 0.000 0.543 121 S N 1.805 117.219 115.700 -0.477 0.000 2.549 121 S HA 0.817 5.293 4.470 0.010 0.000 0.280 121 S C -1.380 172.872 174.600 -0.579 0.000 1.109 121 S CA -0.743 57.183 58.200 -0.457 0.000 0.905 121 S CB 1.679 64.789 63.200 -0.149 0.000 1.081 121 S HN 0.319 nan 8.310 nan 0.000 0.477 122 F N 0.396 120.429 119.950 0.139 0.000 2.588 122 F HA 0.649 5.185 4.527 0.014 0.000 0.314 122 F C 0.425 176.296 175.800 0.117 0.000 1.069 122 F CA -0.840 57.258 58.000 0.165 0.000 0.931 122 F CB 2.099 41.274 39.000 0.293 0.000 1.260 122 F HN 0.706 nan 8.300 nan 0.000 0.465 123 T N 0.330 115.053 114.554 0.283 0.000 2.799 123 T HA 0.810 5.165 4.350 0.010 0.000 0.286 123 T C -0.608 174.194 174.700 0.170 0.000 0.973 123 T CA -0.449 61.750 62.100 0.166 0.000 1.035 123 T CB 0.747 69.677 68.868 0.103 0.000 0.932 123 T HN 0.497 nan 8.240 nan 0.000 0.469 124 I N 2.457 123.080 120.570 0.089 0.000 2.498 124 I HA 0.286 4.461 4.170 0.010 0.000 0.290 124 I C -0.395 175.728 176.117 0.009 0.000 1.032 124 I CA -1.145 60.167 61.300 0.020 0.000 1.073 124 I CB 2.011 39.889 38.000 -0.204 0.000 1.251 124 I HN 0.777 nan 8.210 nan 0.000 0.426 125 H N 4.956 124.008 119.070 -0.030 0.000 2.620 125 H HA 0.544 5.104 4.556 0.007 0.000 0.313 125 H C -0.332 174.963 175.328 -0.056 0.000 1.075 125 H CA -0.021 56.010 56.048 -0.028 0.000 1.397 125 H CB 0.946 30.705 29.762 -0.004 0.000 1.446 125 H HN 0.724 nan 8.280 nan 0.000 0.493 126 T N 0.436 114.626 114.554 -0.606 0.000 2.804 126 T HA 0.369 4.725 4.350 0.010 0.000 0.290 126 T C 1.346 175.763 174.700 -0.472 0.000 1.099 126 T CA -0.539 61.306 62.100 -0.426 0.000 1.011 126 T CB 1.071 69.781 68.868 -0.263 0.000 1.291 126 T HN 0.534 nan 8.240 nan 0.000 0.523 127 G N -0.597 108.058 108.800 -0.242 0.000 2.625 127 G HA2 0.283 4.248 3.960 0.010 0.000 0.214 127 G HA3 0.283 4.248 3.960 0.010 0.000 0.214 127 G C 1.163 175.984 174.900 -0.132 0.000 1.132 127 G CA 0.472 45.480 45.100 -0.152 0.000 0.782 127 G HN 1.151 nan 8.290 nan 0.000 0.538 128 A N -0.830 121.899 122.820 -0.153 0.000 2.308 128 A HA 0.610 4.935 4.320 0.010 0.000 0.217 128 A C 1.401 178.912 177.584 -0.121 0.000 1.216 128 A CA 1.167 53.135 52.037 -0.115 0.000 0.864 128 A CB -0.103 18.832 19.000 -0.108 0.000 0.902 128 A HN 1.607 nan 8.150 nan 0.000 0.499 129 G N -0.903 107.795 108.800 -0.171 0.000 2.428 129 G HA2 0.109 4.074 3.960 0.010 0.000 0.202 129 G HA3 0.109 4.074 3.960 0.010 0.000 0.202 129 G C -0.554 174.275 174.900 -0.118 0.000 1.247 129 G CA -0.329 44.700 45.100 -0.118 0.000 1.020 129 G HN 1.104 nan 8.290 nan 0.000 0.529 130 L N 0.908 122.112 121.223 -0.033 0.000 2.410 130 L HA 0.700 5.046 4.340 0.010 0.000 0.273 130 L C 0.084 176.938 176.870 -0.026 0.000 1.152 130 L CA -0.324 54.515 54.840 -0.003 0.000 0.855 130 L CB 0.388 42.476 42.059 0.047 0.000 1.129 130 L HN 0.563 nan 8.230 nan 0.000 0.463 131 I N 6.193 126.742 120.570 -0.035 0.000 2.533 131 I HA 0.330 4.506 4.170 0.010 0.000 0.290 131 I C -0.889 175.228 176.117 -0.000 0.000 1.056 131 I CA -0.525 60.748 61.300 -0.046 0.000 1.057 131 I CB 2.004 39.939 38.000 -0.108 0.000 1.240 131 I HN 0.251 nan 8.210 nan 0.000 0.423 132 V N 7.479 127.410 119.914 0.029 0.000 2.340 132 V HA 0.322 4.448 4.120 0.010 0.000 0.277 132 V C -2.292 173.858 176.094 0.093 0.000 1.017 132 V CA -1.292 61.053 62.300 0.076 0.000 0.820 132 V CB 1.559 33.430 31.823 0.080 0.000 1.028 132 V HN 0.548 nan 8.190 nan 0.000 0.436 133 P HA 0.380 nan 4.420 nan 0.000 0.282 133 P C -0.784 176.596 177.300 0.133 0.000 1.249 133 P CA -0.291 62.894 63.100 0.141 0.000 0.806 133 P CB 1.876 33.686 31.700 0.182 0.000 0.984 134 E N 2.682 122.939 120.200 0.096 0.000 2.265 134 E HA 0.332 4.688 4.350 0.010 0.000 0.262 134 E C -0.737 175.896 176.600 0.055 0.000 0.889 134 E CA -0.698 55.722 56.400 0.035 0.000 0.789 134 E CB 0.981 30.692 29.700 0.019 0.000 1.221 134 E HN 0.328 nan 8.360 nan 0.000 0.414 135 I N 4.465 125.071 120.570 0.060 0.000 2.533 135 I HA 0.003 4.178 4.170 0.010 0.000 0.284 135 I C 0.727 176.868 176.117 0.039 0.000 1.109 135 I CA -0.187 61.163 61.300 0.083 0.000 1.412 135 I CB 0.579 38.658 38.000 0.133 0.000 1.396 135 I HN 0.469 nan 8.210 nan 0.000 0.543 136 Q N 4.610 124.433 119.800 0.038 0.000 2.249 136 Q HA 0.116 4.461 4.340 0.010 0.000 0.226 136 Q C 0.508 176.517 176.000 0.015 0.000 0.983 136 Q CA -0.457 55.356 55.803 0.017 0.000 0.930 136 Q CB 0.721 29.471 28.738 0.020 0.000 1.193 136 Q HN 0.483 nan 8.270 nan 0.000 0.508 137 D N 0.899 121.299 120.400 0.000 0.000 2.144 137 D HA -0.160 4.486 4.640 0.010 0.000 0.199 137 D C 1.027 177.335 176.300 0.013 0.000 0.984 137 D CA 1.397 55.397 54.000 -0.000 0.000 0.834 137 D CB -0.034 40.761 40.800 -0.010 0.000 0.955 137 D HN 0.591 nan 8.370 nan 0.000 0.465 138 D N -0.972 119.438 120.400 0.016 0.000 2.336 138 D HA 0.063 4.709 4.640 0.010 0.000 0.229 138 D C 1.563 177.882 176.300 0.032 0.000 1.061 138 D CA 0.891 54.904 54.000 0.022 0.000 0.875 138 D CB 0.044 40.855 40.800 0.019 0.000 0.904 138 D HN 0.266 nan 8.370 nan 0.000 0.525 139 G N -0.148 108.676 108.800 0.040 0.000 2.299 139 G HA2 -0.308 3.657 3.960 0.010 0.000 0.237 139 G HA3 -0.308 3.657 3.960 0.010 0.000 0.237 139 G C 0.362 175.297 174.900 0.058 0.000 1.027 139 G CA 0.161 45.293 45.100 0.053 0.000 0.619 139 G HN 0.475 nan 8.290 nan 0.000 0.513 140 Q N -0.133 119.696 119.800 0.049 0.000 2.535 140 Q HA 0.485 4.831 4.340 0.010 0.000 0.228 140 Q C -0.074 175.963 176.000 0.061 0.000 1.062 140 Q CA 0.295 56.130 55.803 0.053 0.000 0.967 140 Q CB 1.429 30.195 28.738 0.046 0.000 1.273 140 Q HN 0.289 nan 8.270 nan 0.000 0.554 141 V N 1.728 121.681 119.914 0.066 0.000 2.378 141 V HA 0.261 4.387 4.120 0.010 0.000 0.288 141 V C -0.320 175.819 176.094 0.075 0.000 1.016 141 V CA -0.642 61.704 62.300 0.077 0.000 0.840 141 V CB 1.379 33.253 31.823 0.086 0.000 0.994 141 V HN 0.561 nan 8.190 nan 0.000 0.431 142 K N 4.322 124.770 120.400 0.080 0.000 2.240 142 K HA 0.702 5.028 4.320 0.010 0.000 0.271 142 K C -1.314 175.359 176.600 0.122 0.000 1.018 142 K CA -0.377 55.969 56.287 0.099 0.000 0.874 142 K CB 1.547 34.100 32.500 0.089 0.000 1.098 142 K HN 0.510 nan 8.250 nan 0.000 0.458 143 V N 3.344 123.333 119.914 0.125 0.000 2.495 143 V HA 0.130 4.255 4.120 0.010 0.000 0.298 143 V C -0.531 175.612 176.094 0.081 0.000 1.031 143 V CA -1.003 61.354 62.300 0.096 0.000 0.871 143 V CB 1.611 33.457 31.823 0.038 0.000 0.988 143 V HN 0.799 nan 8.190 nan 0.000 0.432 144 D N 4.966 125.397 120.400 0.052 0.000 2.393 144 D HA 0.199 4.844 4.640 0.010 0.000 0.232 144 D C 0.599 176.825 176.300 -0.123 0.000 1.192 144 D CA -0.269 53.647 54.000 -0.141 0.000 0.882 144 D CB 1.091 41.894 40.800 0.005 0.000 1.038 144 D HN 0.343 nan 8.370 nan 0.000 0.499 145 M N 2.673 122.158 119.600 -0.192 0.000 2.530 145 M HA 0.227 4.713 4.480 0.010 0.000 0.231 145 M C 1.139 177.331 176.300 -0.179 0.000 1.180 145 M CA -0.025 55.184 55.300 -0.152 0.000 0.985 145 M CB -0.786 31.727 32.600 -0.145 0.000 1.623 145 M HN 0.588 nan 8.290 nan 0.000 0.475 146 G N 1.274 109.959 108.800 -0.191 0.000 2.642 146 G HA2 -0.214 3.752 3.960 0.010 0.000 0.231 146 G HA3 -0.214 3.752 3.960 0.010 0.000 0.231 146 G C -0.175 174.445 174.900 -0.467 0.000 1.338 146 G CA -0.175 44.738 45.100 -0.312 0.000 0.883 146 G HN 0.505 nan 8.290 nan 0.000 0.570 147 T N -0.298 114.006 114.554 -0.417 0.000 2.888 147 T HA 0.772 5.128 4.350 0.010 0.000 0.284 147 T C -2.268 172.316 174.700 -0.194 0.000 1.017 147 T CA -0.788 61.139 62.100 -0.289 0.000 1.022 147 T CB 2.483 71.216 68.868 -0.225 0.000 1.013 147 T HN 0.767 nan 8.240 nan 0.000 0.465 148 P HA 0.422 nan 4.420 nan 0.000 0.275 148 P C -0.812 176.418 177.300 -0.117 0.000 1.228 148 P CA -0.585 62.383 63.100 -0.220 0.000 0.786 148 P CB 0.820 32.267 31.700 -0.422 0.000 0.927 149 I N 3.155 123.670 120.570 -0.092 0.000 2.321 149 I HA 0.170 4.345 4.170 0.010 0.000 0.291 149 I C 1.406 177.504 176.117 -0.031 0.000 0.998 149 I CA -0.418 60.856 61.300 -0.042 0.000 1.227 149 I CB 1.122 39.104 38.000 -0.031 0.000 1.368 149 I HN 0.232 nan 8.210 nan 0.000 0.466 150 L N 4.874 126.094 121.223 -0.006 0.000 2.642 150 L HA 0.239 4.585 4.340 0.010 0.000 0.233 150 L C 1.080 177.964 176.870 0.025 0.000 1.077 150 L CA -0.128 54.718 54.840 0.009 0.000 0.879 150 L CB -0.075 42.001 42.059 0.028 0.000 1.151 150 L HN 0.481 nan 8.230 nan 0.000 0.495 151 K N 1.829 122.243 120.400 0.024 0.000 2.436 151 K HA 0.087 4.412 4.320 0.010 0.000 0.282 151 K C 1.232 177.848 176.600 0.026 0.000 1.044 151 K CA 0.386 56.688 56.287 0.026 0.000 1.028 151 K CB 1.321 33.834 32.500 0.022 0.000 0.919 151 K HN 0.129 nan 8.250 nan 0.000 0.474 152 A N 4.568 127.405 122.820 0.029 0.000 1.884 152 A HA -0.287 4.039 4.320 0.010 0.000 0.219 152 A C 1.800 179.400 177.584 0.027 0.000 1.197 152 A CA 1.811 53.867 52.037 0.031 0.000 0.637 152 A CB -0.527 18.485 19.000 0.021 0.000 0.827 152 A HN 0.903 nan 8.150 nan 0.000 0.450 153 Q N 0.144 119.955 119.800 0.018 0.000 2.181 153 Q HA -0.138 4.208 4.340 0.010 0.000 0.205 153 Q C 1.192 177.204 176.000 0.020 0.000 0.980 153 Q CA 1.754 57.566 55.803 0.015 0.000 0.862 153 Q CB -0.345 28.401 28.738 0.012 0.000 0.905 153 Q HN 0.712 nan 8.270 nan 0.000 0.429 154 D N -1.061 119.352 120.400 0.021 0.000 2.348 154 D HA 0.010 4.655 4.640 0.010 0.000 0.211 154 D C 1.644 177.957 176.300 0.022 0.000 0.998 154 D CA 0.143 54.154 54.000 0.018 0.000 0.873 154 D CB 0.173 40.980 40.800 0.012 0.000 0.925 154 D HN 0.042 nan 8.370 nan 0.000 0.524 155 V N 1.837 121.771 119.914 0.035 0.000 2.252 155 V HA -0.102 4.024 4.120 0.010 0.000 0.249 155 V C -1.548 174.571 176.094 0.042 0.000 1.056 155 V CA 1.484 63.810 62.300 0.044 0.000 1.022 155 V CB -1.316 30.556 31.823 0.081 0.000 0.641 155 V HN 0.245 nan 8.190 nan 0.000 0.445 156 P HA 0.421 nan 4.420 nan 0.000 0.292 156 P C -1.059 176.321 177.300 0.134 0.000 1.300 156 P CA 0.078 63.224 63.100 0.076 0.000 0.900 156 P CB 2.261 33.992 31.700 0.052 0.000 1.139 157 T N 1.180 115.775 114.554 0.068 0.000 2.923 157 T HA 0.271 4.626 4.350 0.010 0.000 0.311 157 T C 0.664 175.311 174.700 -0.089 0.000 1.183 157 T CA -0.634 61.447 62.100 -0.031 0.000 1.020 157 T CB 1.910 70.772 68.868 -0.011 0.000 1.165 157 T HN 0.253 nan 8.240 nan 0.000 0.482 158 K N 0.681 120.978 120.400 -0.173 0.000 2.426 158 K HA 0.266 4.592 4.320 0.010 0.000 0.193 158 K C 0.465 176.998 176.600 -0.111 0.000 1.028 158 K CA 0.072 56.291 56.287 -0.113 0.000 1.047 158 K CB 0.048 32.486 32.500 -0.105 0.000 0.821 158 K HN 0.424 nan 8.250 nan 0.000 0.513 159 L N 1.823 122.952 121.223 -0.156 0.000 2.485 159 L HA -0.009 4.337 4.340 0.010 0.000 0.275 159 L C 0.285 177.128 176.870 -0.044 0.000 1.207 159 L CA 0.003 54.781 54.840 -0.103 0.000 0.855 159 L CB 0.778 42.774 42.059 -0.104 0.000 1.114 159 L HN -0.004 nan 8.230 nan 0.000 0.485 160 S N 1.102 116.787 115.700 -0.024 0.000 2.545 160 S HA 0.298 4.773 4.470 0.010 0.000 0.275 160 S C 0.448 175.052 174.600 0.007 0.000 1.299 160 S CA -0.667 57.529 58.200 -0.006 0.000 1.048 160 S CB 1.345 64.543 63.200 -0.002 0.000 0.938 160 S HN 0.772 nan 8.310 nan 0.000 0.496 161 G N 1.141 109.949 108.800 0.013 0.000 2.380 161 G HA2 0.191 4.157 3.960 0.010 0.000 0.242 161 G HA3 0.191 4.157 3.960 0.010 0.000 0.242 161 G C 0.492 175.406 174.900 0.024 0.000 1.298 161 G CA -0.622 44.492 45.100 0.023 0.000 0.878 161 G HN 0.941 nan 8.290 nan 0.000 0.542 162 N N 0.073 118.792 118.700 0.031 0.000 2.159 162 N HA 0.114 4.859 4.740 0.010 0.000 0.217 162 N C 0.422 175.952 175.510 0.034 0.000 1.223 162 N CA -0.410 52.658 53.050 0.031 0.000 0.896 162 N CB 0.683 39.190 38.487 0.033 0.000 1.064 162 N HN 0.397 nan 8.380 nan 0.000 0.518 163 K N 1.118 121.541 120.400 0.038 0.000 2.752 163 K HA 0.346 4.672 4.320 0.010 0.000 0.199 163 K C 0.352 176.977 176.600 0.042 0.000 1.069 163 K CA 0.001 56.313 56.287 0.041 0.000 1.033 163 K CB 0.489 33.019 32.500 0.051 0.000 1.229 163 K HN 0.239 nan 8.250 nan 0.000 0.572 164 G N 2.770 111.591 108.800 0.035 0.000 2.531 164 G HA2 -0.344 3.622 3.960 0.010 0.000 0.274 164 G HA3 -0.344 3.622 3.960 0.010 0.000 0.274 164 G C 0.428 175.347 174.900 0.032 0.000 1.159 164 G CA 0.368 45.488 45.100 0.033 0.000 0.969 164 G HN 0.592 nan 8.290 nan 0.000 0.554 165 E N 1.294 121.514 120.200 0.034 0.000 2.479 165 E HA 0.557 4.913 4.350 0.010 0.000 0.193 165 E C 1.266 177.887 176.600 0.034 0.000 1.049 165 E CA 0.695 57.113 56.400 0.030 0.000 0.870 165 E CB 0.316 30.033 29.700 0.028 0.000 0.944 165 E HN 0.856 nan 8.360 nan 0.000 0.492 166 A N 0.140 122.985 122.820 0.042 0.000 2.293 166 A HA 0.474 4.799 4.320 0.010 0.000 0.302 166 A C -0.312 177.301 177.584 0.048 0.000 1.119 166 A CA -0.564 51.501 52.037 0.047 0.000 0.823 166 A CB 0.991 20.024 19.000 0.056 0.000 1.097 166 A HN 0.023 nan 8.150 nan 0.000 0.491 167 V N 2.367 122.313 119.914 0.054 0.000 2.318 167 V HA 0.404 4.530 4.120 0.010 0.000 0.271 167 V C -0.550 175.588 176.094 0.074 0.000 1.030 167 V CA -0.208 62.128 62.300 0.060 0.000 0.844 167 V CB 0.759 32.621 31.823 0.066 0.000 1.015 167 V HN 0.564 nan 8.190 nan 0.000 0.460 168 V N 3.806 123.765 119.914 0.074 0.000 2.482 168 V HA 0.435 4.561 4.120 0.010 0.000 0.295 168 V C 0.413 176.561 176.094 0.091 0.000 1.026 168 V CA -0.703 61.649 62.300 0.087 0.000 0.856 168 V CB 1.348 33.218 31.823 0.078 0.000 1.001 168 V HN 1.027 nan 8.190 nan 0.000 0.424 169 E N 2.334 122.606 120.200 0.120 0.000 2.228 169 E HA -0.245 4.111 4.350 0.010 0.000 0.213 169 E C 0.136 176.801 176.600 0.107 0.000 1.282 169 E CA 0.555 57.032 56.400 0.129 0.000 0.707 169 E CB -0.443 29.317 29.700 0.101 0.000 1.150 169 E HN 1.005 nan 8.360 nan 0.000 0.362 170 A N 1.646 124.531 122.820 0.107 0.000 2.306 170 A HA 0.478 4.804 4.320 0.010 0.000 0.330 170 A C -0.043 177.601 177.584 0.099 0.000 1.146 170 A CA -0.290 51.798 52.037 0.085 0.000 0.827 170 A CB 1.118 20.157 19.000 0.065 0.000 1.178 170 A HN 0.432 nan 8.150 nan 0.000 0.490 171 E N 1.043 121.291 120.200 0.079 0.000 2.344 171 E HA 0.365 4.721 4.350 0.010 0.000 0.270 171 E C -1.328 175.312 176.600 0.068 0.000 1.021 171 E CA -0.137 56.316 56.400 0.089 0.000 0.887 171 E CB 0.487 30.226 29.700 0.066 0.000 0.997 171 E HN 0.549 nan 8.360 nan 0.000 0.429 172 L N 5.879 127.160 121.223 0.096 0.000 2.406 172 L HA 0.339 4.685 4.340 0.010 0.000 0.272 172 L C -1.285 175.625 176.870 0.066 0.000 0.980 172 L CA -0.952 53.891 54.840 0.005 0.000 0.831 172 L CB 1.864 43.902 42.059 -0.035 0.000 1.253 172 L HN 0.420 nan 8.230 nan 0.000 0.406 173 V N 5.773 125.731 119.914 0.073 0.000 2.368 173 V HA 0.219 4.345 4.120 0.010 0.000 0.266 173 V C 0.147 176.350 176.094 0.181 0.000 1.045 173 V CA -0.395 61.985 62.300 0.134 0.000 0.899 173 V CB 1.386 33.272 31.823 0.104 0.000 1.006 173 V HN 0.444 nan 8.190 nan 0.000 0.470 174 V N 4.484 124.477 119.914 0.130 0.000 2.328 174 V HA 0.339 4.465 4.120 0.010 0.000 0.278 174 V C 0.515 176.644 176.094 0.057 0.000 1.021 174 V CA -0.414 61.887 62.300 0.000 0.000 0.838 174 V CB 0.918 32.483 31.823 -0.430 0.000 0.999 174 V HN 1.002 nan 8.190 nan 0.000 0.447 175 D N 4.589 124.998 120.400 0.016 0.000 2.686 175 D HA -0.192 4.453 4.640 0.010 0.000 0.235 175 D C 1.325 177.654 176.300 0.048 0.000 1.160 175 D CA 1.907 55.917 54.000 0.017 0.000 0.645 175 D CB -1.060 39.753 40.800 0.021 0.000 1.039 175 D HN 1.389 nan 8.370 nan 0.000 0.423 176 G N -2.060 106.771 108.800 0.052 0.000 2.184 176 G HA2 -0.274 3.692 3.960 0.010 0.000 0.264 176 G HA3 -0.274 3.692 3.960 0.010 0.000 0.264 176 G C 0.375 175.320 174.900 0.075 0.000 0.975 176 G CA 0.392 45.524 45.100 0.053 0.000 0.642 176 G HN 0.891 nan 8.290 nan 0.000 0.536 177 V N 0.997 120.987 119.914 0.126 0.000 2.513 177 V HA 0.654 4.779 4.120 0.010 0.000 0.299 177 V C 0.497 176.710 176.094 0.199 0.000 1.035 177 V CA -0.379 62.004 62.300 0.138 0.000 0.889 177 V CB 1.911 33.850 31.823 0.194 0.000 0.988 177 V HN 0.267 nan 8.190 nan 0.000 0.440 178 S N 3.948 119.703 115.700 0.092 0.000 2.439 178 S HA 0.447 4.923 4.470 0.010 0.000 0.282 178 S C -0.911 173.746 174.600 0.095 0.000 1.170 178 S CA -0.367 57.904 58.200 0.118 0.000 1.054 178 S CB 0.178 63.412 63.200 0.056 0.000 0.956 178 S HN 0.593 nan 8.310 nan 0.000 0.490 179 W N 2.124 123.468 121.300 0.073 0.000 2.647 179 W HA 0.452 5.119 4.660 0.011 0.000 0.353 179 W C 0.289 176.879 176.519 0.118 0.000 1.080 179 W CA -0.821 56.605 57.345 0.134 0.000 1.208 179 W CB 0.916 30.516 29.460 0.234 0.000 1.396 179 W HN 0.489 nan 8.180 nan 0.000 0.573 180 N N 0.954 119.885 118.700 0.385 0.000 2.400 180 N HA 0.602 5.347 4.740 0.010 0.000 0.288 180 N C -1.187 174.506 175.510 0.304 0.000 1.024 180 N CA -0.558 52.653 53.050 0.269 0.000 0.894 180 N CB 1.740 40.347 38.487 0.199 0.000 1.173 180 N HN 0.238 nan 8.380 nan 0.000 0.487 181 V N -0.629 119.426 119.914 0.235 0.000 3.130 181 V HA 0.698 4.824 4.120 0.010 0.000 0.310 181 V C -0.452 175.738 176.094 0.160 0.000 1.158 181 V CA -0.526 61.892 62.300 0.197 0.000 1.029 181 V CB 1.960 33.908 31.823 0.208 0.000 1.057 181 V HN 0.447 nan 8.190 nan 0.000 0.436 182 T N 1.581 116.213 114.554 0.129 0.000 2.861 182 T HA 0.585 4.940 4.350 0.010 0.000 0.287 182 T C -0.733 174.013 174.700 0.077 0.000 1.003 182 T CA -0.200 61.969 62.100 0.115 0.000 0.977 182 T CB 1.173 70.127 68.868 0.143 0.000 0.996 182 T HN 1.023 nan 8.240 nan 0.000 0.448 183 C N 3.252 122.603 119.300 0.085 0.000 2.351 183 C HA 0.905 5.370 4.460 0.010 0.000 0.326 183 C C 0.089 175.103 174.990 0.040 0.000 1.272 183 C CA -0.808 58.260 59.018 0.083 0.000 1.650 183 C CB 0.239 28.075 27.740 0.159 0.000 2.257 183 C HN 0.796 nan 8.230 nan 0.000 0.505 184 V N 2.671 122.597 119.914 0.020 0.000 3.012 184 V HA 0.863 4.989 4.120 0.010 0.000 0.307 184 V C -0.671 175.440 176.094 0.028 0.000 1.166 184 V CA -0.012 62.279 62.300 -0.016 0.000 0.974 184 V CB 2.238 33.998 31.823 -0.106 0.000 1.040 184 V HN 0.904 nan 8.190 nan 0.000 0.428 185 S N 6.297 122.000 115.700 0.004 0.000 2.501 185 S HA 0.722 5.198 4.470 0.010 0.000 0.301 185 S C -0.134 174.462 174.600 -0.008 0.000 1.096 185 S CA -0.792 57.429 58.200 0.035 0.000 1.063 185 S CB 1.577 64.780 63.200 0.004 0.000 1.042 185 S HN 0.828 nan 8.310 nan 0.000 0.494 186 M N 4.074 123.697 119.600 0.037 0.000 2.876 186 M HA 0.297 4.783 4.480 0.010 0.000 0.367 186 M C 1.231 177.512 176.300 -0.031 0.000 1.242 186 M CA 0.440 55.712 55.300 -0.046 0.000 0.889 186 M CB -0.347 32.206 32.600 -0.077 0.000 1.353 186 M HN 1.116 nan 8.290 nan 0.000 0.511 187 G N 1.608 110.391 108.800 -0.028 0.000 2.490 187 G HA2 -0.252 3.714 3.960 0.010 0.000 0.214 187 G HA3 -0.252 3.714 3.960 0.010 0.000 0.214 187 G C 0.133 175.015 174.900 -0.029 0.000 1.151 187 G CA 0.124 45.201 45.100 -0.038 0.000 0.684 187 G HN 0.545 nan 8.290 nan 0.000 0.518 188 N N 2.409 121.100 118.700 -0.016 0.000 2.466 188 N HA 0.656 5.402 4.740 0.010 0.000 0.294 188 N C -3.014 172.405 175.510 -0.151 0.000 1.129 188 N CA -2.145 50.856 53.050 -0.081 0.000 0.931 188 N CB 1.982 40.410 38.487 -0.097 0.000 1.193 188 N HN 0.346 nan 8.380 nan 0.000 0.500 189 P HA 0.241 nan 4.420 nan 0.000 0.285 189 P C -1.020 175.904 177.300 -0.626 0.000 1.259 189 P CA 0.173 63.105 63.100 -0.279 0.000 0.794 189 P CB 0.724 32.327 31.700 -0.161 0.000 0.940 190 H N 0.751 119.713 119.070 -0.180 0.000 2.679 190 H HA 0.283 4.844 4.556 0.009 0.000 0.360 190 H C -0.612 174.555 175.328 -0.269 0.000 1.105 190 H CA -0.463 55.443 56.048 -0.236 0.000 1.196 190 H CB 2.118 31.765 29.762 -0.192 0.000 1.636 190 H HN 0.453 nan 8.280 nan 0.000 0.531 191 C N 5.607 124.734 119.300 -0.288 0.000 2.293 191 C HA 0.564 5.030 4.460 0.010 0.000 0.323 191 C C -0.559 174.240 174.990 -0.318 0.000 1.240 191 C CA -0.518 58.324 59.018 -0.293 0.000 1.497 191 C CB -1.772 25.668 27.740 -0.500 0.000 2.171 191 C HN 0.553 nan 8.230 nan 0.000 0.465 192 I N 5.093 125.530 120.570 -0.222 0.000 2.377 192 I HA 0.567 4.743 4.170 0.010 0.000 0.293 192 I C 0.549 176.487 176.117 -0.299 0.000 0.987 192 I CA 0.327 61.431 61.300 -0.327 0.000 1.185 192 I CB 1.979 39.834 38.000 -0.242 0.000 1.341 192 I HN 0.624 nan 8.210 nan 0.000 0.455 193 T N 4.961 119.237 114.554 -0.463 0.000 2.893 193 T HA 0.549 4.905 4.350 0.010 0.000 0.293 193 T C -0.210 174.315 174.700 -0.291 0.000 1.027 193 T CA -0.238 61.751 62.100 -0.185 0.000 0.988 193 T CB 0.559 69.441 68.868 0.023 0.000 1.043 193 T HN 0.312 nan 8.240 nan 0.000 0.461 194 F N 2.695 122.729 119.950 0.140 0.000 2.639 194 F HA 0.601 5.134 4.527 0.010 0.000 0.302 194 F C 1.402 177.299 175.800 0.163 0.000 1.097 194 F CA 0.148 58.226 58.000 0.131 0.000 1.294 194 F CB 0.896 39.945 39.000 0.083 0.000 1.027 194 F HN 0.939 nan 8.300 nan 0.000 0.550 195 G N 0.041 109.058 108.800 0.362 0.000 2.359 195 G HA2 0.081 4.046 3.960 0.010 0.000 0.314 195 G HA3 0.081 4.046 3.960 0.010 0.000 0.314 195 G C -1.311 173.650 174.900 0.103 0.000 1.364 195 G CA -1.370 43.860 45.100 0.218 0.000 0.978 195 G HN -0.058 nan 8.290 nan 0.000 0.615 196 K N 0.179 120.400 120.400 -0.298 0.000 2.219 196 K HA 0.324 4.650 4.320 0.010 0.000 0.258 196 K C 0.684 177.209 176.600 -0.125 0.000 1.008 196 K CA -0.425 55.593 56.287 -0.449 0.000 0.928 196 K CB 0.892 32.956 32.500 -0.725 0.000 0.983 196 K HN 0.585 nan 8.250 nan 0.000 0.484 197 K N 0.726 121.090 120.400 -0.061 0.000 2.447 197 K HA -0.048 4.278 4.320 0.010 0.000 0.281 197 K C 0.502 177.083 176.600 -0.032 0.000 1.031 197 K CA 0.954 57.242 56.287 0.002 0.000 1.019 197 K CB -0.005 32.512 32.500 0.030 0.000 0.918 197 K HN 0.761 nan 8.250 nan 0.000 0.476 198 G N 2.560 111.353 108.800 -0.011 0.000 2.179 198 G HA2 -0.241 3.724 3.960 0.010 0.000 0.257 198 G HA3 -0.241 3.724 3.960 0.010 0.000 0.257 198 G C 0.235 175.113 174.900 -0.036 0.000 1.010 198 G CA 0.185 45.274 45.100 -0.018 0.000 0.736 198 G HN 0.949 nan 8.290 nan 0.000 0.513 199 G N -0.473 108.299 108.800 -0.048 0.000 2.537 199 G HA2 0.838 4.804 3.960 0.010 0.000 0.323 199 G HA3 0.838 4.804 3.960 0.010 0.000 0.323 199 G C -1.334 173.549 174.900 -0.029 0.000 1.207 199 G CA -0.484 44.578 45.100 -0.064 0.000 0.976 199 G HN 0.328 nan 8.290 nan 0.000 0.487 200 P HA 0.218 nan 4.420 nan 0.000 0.275 200 P C -0.486 176.828 177.300 0.024 0.000 1.266 200 P CA -0.715 62.385 63.100 -0.000 0.000 0.793 200 P CB 0.831 32.529 31.700 -0.005 0.000 1.074 201 N N -0.434 118.292 118.700 0.043 0.000 2.381 201 N HA 0.124 4.869 4.740 0.010 0.000 0.241 201 N C 0.183 175.739 175.510 0.076 0.000 1.279 201 N CA 0.016 53.113 53.050 0.079 0.000 0.896 201 N CB -0.007 38.524 38.487 0.074 0.000 1.118 201 N HN 0.331 nan 8.380 nan 0.000 0.438 202 L N 1.113 122.404 121.223 0.113 0.000 2.379 202 L HA 0.324 4.669 4.340 0.010 0.000 0.269 202 L C 0.790 177.706 176.870 0.077 0.000 1.084 202 L CA -0.508 54.395 54.840 0.104 0.000 0.802 202 L CB 0.736 42.894 42.059 0.164 0.000 1.175 202 L HN 0.156 nan 8.230 nan 0.000 0.448 203 K N 2.386 122.819 120.400 0.055 0.000 2.419 203 K HA 0.143 4.469 4.320 0.010 0.000 0.244 203 K C 0.874 177.493 176.600 0.031 0.000 1.045 203 K CA -0.166 56.142 56.287 0.036 0.000 1.004 203 K CB 1.573 34.087 32.500 0.022 0.000 1.376 203 K HN 0.585 nan 8.250 nan 0.000 0.460 204 V N -1.102 118.836 119.914 0.040 0.000 2.453 204 V HA -0.254 3.872 4.120 0.010 0.000 0.252 204 V C 1.159 177.246 176.094 -0.011 0.000 1.068 204 V CA 1.610 63.925 62.300 0.025 0.000 1.070 204 V CB -0.229 31.625 31.823 0.052 0.000 0.664 204 V HN 0.405 nan 8.190 nan 0.000 0.461 205 D N 0.497 120.897 120.400 -0.001 0.000 2.310 205 D HA -0.086 4.559 4.640 0.010 0.000 0.212 205 D C 1.618 177.909 176.300 -0.016 0.000 0.965 205 D CA 1.317 55.312 54.000 -0.008 0.000 0.879 205 D CB -0.268 40.533 40.800 0.002 0.000 0.921 205 D HN 0.551 nan 8.370 nan 0.000 0.510 206 D N -0.212 120.179 120.400 -0.015 0.000 2.347 206 D HA 0.046 4.691 4.640 0.010 0.000 0.213 206 D C 0.777 177.057 176.300 -0.033 0.000 0.985 206 D CA 0.035 54.025 54.000 -0.015 0.000 0.879 206 D CB 0.394 41.192 40.800 -0.003 0.000 0.919 206 D HN 0.229 nan 8.370 nan 0.000 0.526 207 L N 0.859 122.042 121.223 -0.067 0.000 2.439 207 L HA 0.127 4.473 4.340 0.010 0.000 0.269 207 L C 0.873 177.668 176.870 -0.125 0.000 1.179 207 L CA -0.077 54.687 54.840 -0.127 0.000 0.828 207 L CB 0.467 42.347 42.059 -0.297 0.000 1.106 207 L HN -0.161 nan 8.230 nan 0.000 0.467 208 N N 2.220 120.845 118.700 -0.124 0.000 2.801 208 N HA 0.212 4.958 4.740 0.010 0.000 0.235 208 N C 0.988 176.395 175.510 -0.171 0.000 1.069 208 N CA -0.364 52.624 53.050 -0.103 0.000 0.946 208 N CB 0.549 38.997 38.487 -0.065 0.000 1.212 208 N HN 0.650 nan 8.380 nan 0.000 0.509 209 L N 2.955 124.074 121.223 -0.172 0.000 2.042 209 L HA -0.078 4.267 4.340 0.010 0.000 0.210 209 L C -0.718 175.917 176.870 -0.390 0.000 1.076 209 L CA 1.436 56.145 54.840 -0.219 0.000 0.749 209 L CB -1.387 40.702 42.059 0.051 0.000 0.893 209 L HN 0.474 nan 8.230 nan 0.000 0.432 210 P HA -0.172 nan 4.420 nan 0.000 0.221 210 P C 1.419 178.507 177.300 -0.354 0.000 1.145 210 P CA 1.197 64.116 63.100 -0.301 0.000 0.795 210 P CB 0.103 31.792 31.700 -0.018 0.000 0.775 211 E N -0.791 119.255 120.200 -0.256 0.000 2.079 211 E HA -0.033 4.323 4.350 0.010 0.000 0.191 211 E C 1.772 178.254 176.600 -0.197 0.000 0.961 211 E CA 0.663 56.957 56.400 -0.176 0.000 0.823 211 E CB -0.534 29.110 29.700 -0.094 0.000 0.789 211 E HN 0.092 nan 8.360 nan 0.000 0.459 212 I N 0.806 121.255 120.570 -0.201 0.000 2.584 212 I HA 0.024 4.200 4.170 0.010 0.000 0.255 212 I C 2.054 178.097 176.117 -0.123 0.000 1.145 212 I CA 1.422 62.668 61.300 -0.090 0.000 1.462 212 I CB -0.530 37.450 38.000 -0.033 0.000 1.102 212 I HN 0.120 nan 8.210 nan 0.000 0.433 213 G N 1.464 109.971 108.800 -0.489 0.000 2.553 213 G HA2 -0.229 3.736 3.960 0.010 0.000 0.218 213 G HA3 -0.229 3.736 3.960 0.010 0.000 0.218 213 G C -0.426 174.029 174.900 -0.742 0.000 1.195 213 G CA 1.139 45.729 45.100 -0.850 0.000 0.779 213 G HN 0.317 nan 8.290 nan 0.000 0.577 214 P HA -0.030 nan 4.420 nan 0.000 0.219 214 P C 1.632 178.990 177.300 0.096 0.000 1.146 214 P CA 1.295 64.349 63.100 -0.076 0.000 0.808 214 P CB 0.001 31.688 31.700 -0.021 0.000 0.779 215 K N -2.148 118.261 120.400 0.016 0.000 2.217 215 K HA -0.047 4.279 4.320 0.010 0.000 0.202 215 K C 1.672 178.311 176.600 0.066 0.000 1.051 215 K CA 1.104 57.409 56.287 0.029 0.000 0.952 215 K CB -0.371 32.102 32.500 -0.047 0.000 0.736 215 K HN 0.173 nan 8.250 nan 0.000 0.453 216 F N 1.198 121.145 119.950 -0.005 0.000 2.220 216 F HA -0.026 4.506 4.527 0.009 0.000 0.290 216 F C 2.504 178.329 175.800 0.042 0.000 1.080 216 F CA 0.830 58.838 58.000 0.013 0.000 1.318 216 F CB -0.193 38.718 39.000 -0.149 0.000 1.063 216 F HN 0.039 nan 8.300 nan 0.000 0.498 217 E N -0.275 120.045 120.200 0.200 0.000 2.086 217 E HA -0.254 4.102 4.350 0.010 0.000 0.200 217 E C 1.231 177.758 176.600 -0.122 0.000 1.012 217 E CA 1.685 58.088 56.400 0.005 0.000 0.812 217 E CB -0.159 29.556 29.700 0.025 0.000 0.743 217 E HN 0.456 nan 8.360 nan 0.000 0.453 218 H N -1.254 117.932 119.070 0.193 0.000 2.505 218 H HA 0.076 4.637 4.556 0.009 0.000 0.289 218 H C -0.262 175.161 175.328 0.159 0.000 1.052 218 H CA -0.062 56.076 56.048 0.151 0.000 1.156 218 H CB -0.411 29.405 29.762 0.090 0.000 1.507 218 H HN 0.256 nan 8.280 nan 0.000 0.548 219 H N 2.214 121.412 119.070 0.214 0.000 2.972 219 H HA -0.064 4.498 4.556 0.009 0.000 0.343 219 H C 1.598 176.984 175.328 0.097 0.000 1.054 219 H CA 0.506 56.642 56.048 0.147 0.000 1.412 219 H CB 1.019 30.892 29.762 0.186 0.000 1.385 219 H HN 0.453 nan 8.280 nan 0.000 0.600 220 E N 3.769 123.918 120.200 -0.086 0.000 2.265 220 E HA -0.193 4.163 4.350 0.010 0.000 0.196 220 E C 0.989 177.620 176.600 0.052 0.000 0.996 220 E CA 0.875 57.267 56.400 -0.013 0.000 0.832 220 E CB -0.001 29.631 29.700 -0.113 0.000 0.756 220 E HN 0.595 nan 8.360 nan 0.000 0.491 221 M N 0.306 120.007 119.600 0.169 0.000 2.619 221 M HA 0.132 4.617 4.480 0.010 0.000 0.251 221 M C -0.244 175.652 176.300 -0.672 0.000 1.106 221 M CA 0.530 55.639 55.300 -0.317 0.000 1.086 221 M CB -0.310 31.933 32.600 -0.595 0.000 1.465 221 M HN 0.025 nan 8.290 nan 0.000 0.506 222 F N 0.082 120.089 119.950 0.096 0.000 2.451 222 F HA 0.356 4.888 4.527 0.009 0.000 0.367 222 F C -1.665 174.158 175.800 0.039 0.000 1.100 222 F CA -2.494 55.531 58.000 0.042 0.000 1.171 222 F CB 0.392 39.409 39.000 0.029 0.000 1.405 222 F HN -0.036 nan 8.300 nan 0.000 0.482 223 P HA -0.200 nan 4.420 nan 0.000 0.217 223 P C 1.035 178.389 177.300 0.091 0.000 1.148 223 P CA 1.436 64.586 63.100 0.084 0.000 0.828 223 P CB 0.377 32.106 31.700 0.048 0.000 0.783 224 A N -2.112 120.768 122.820 0.101 0.000 2.545 224 A HA 0.273 4.599 4.320 0.010 0.000 0.277 224 A C 0.255 177.869 177.584 0.051 0.000 1.301 224 A CA -0.263 51.812 52.037 0.063 0.000 0.935 224 A CB -0.486 18.537 19.000 0.038 0.000 1.093 224 A HN -0.044 nan 8.150 nan 0.000 0.519 225 R N -2.353 118.205 120.500 0.097 0.000 3.876 225 R HA -0.113 4.233 4.340 0.010 0.000 0.488 225 R C -0.261 176.012 176.300 -0.046 0.000 0.241 225 R CA 0.930 57.054 56.100 0.040 0.000 1.529 225 R CB -1.370 28.900 30.300 -0.049 0.000 1.077 225 R HN 0.536 nan 8.270 nan 0.000 0.529 226 T N -0.507 113.934 114.554 -0.189 0.000 2.840 226 T HA 0.363 4.719 4.350 0.010 0.000 0.317 226 T C -1.496 173.004 174.700 -0.334 0.000 1.401 226 T CA -0.875 60.997 62.100 -0.380 0.000 1.028 226 T CB 1.353 69.694 68.868 -0.878 0.000 1.317 226 T HN 0.478 nan 8.240 nan 0.000 0.495 227 N N 1.637 120.093 118.700 -0.407 0.000 2.509 227 N HA 0.511 5.257 4.740 0.010 0.000 0.287 227 N C -0.900 174.431 175.510 -0.299 0.000 1.121 227 N CA -0.187 52.681 53.050 -0.304 0.000 0.977 227 N CB 1.670 39.939 38.487 -0.364 0.000 1.167 227 N HN 0.574 nan 8.380 nan 0.000 0.476 228 T N 1.302 115.721 114.554 -0.226 0.000 2.841 228 T HA 0.345 4.701 4.350 0.010 0.000 0.285 228 T C -0.666 173.757 174.700 -0.461 0.000 0.991 228 T CA -0.630 61.198 62.100 -0.453 0.000 0.966 228 T CB 1.411 69.902 68.868 -0.629 0.000 0.962 228 T HN 0.302 nan 8.240 nan 0.000 0.438 229 E N 1.790 121.647 120.200 -0.571 0.000 2.176 229 E HA 0.538 4.894 4.350 0.010 0.000 0.267 229 E C -1.150 175.045 176.600 -0.675 0.000 0.893 229 E CA -0.451 55.691 56.400 -0.430 0.000 0.761 229 E CB 1.067 30.607 29.700 -0.267 0.000 1.133 229 E HN 0.449 nan 8.360 nan 0.000 0.409 230 F N 1.969 121.775 119.950 -0.241 0.000 2.415 230 F HA 0.488 5.020 4.527 0.009 0.000 0.348 230 F C -0.148 175.534 175.800 -0.198 0.000 1.119 230 F CA -0.911 56.956 58.000 -0.221 0.000 1.069 230 F CB 1.001 39.915 39.000 -0.143 0.000 1.124 230 F HN 0.114 nan 8.300 nan 0.000 0.472 231 V N 2.352 122.173 119.914 -0.156 0.000 2.735 231 V HA 0.433 4.559 4.120 0.010 0.000 0.310 231 V C -0.698 175.429 176.094 0.054 0.000 1.061 231 V CA -1.016 61.195 62.300 -0.148 0.000 0.913 231 V CB 2.016 33.554 31.823 -0.475 0.000 1.005 231 V HN 0.736 nan 8.190 nan 0.000 0.428 232 E N 2.517 122.777 120.200 0.100 0.000 2.185 232 E HA 0.534 4.889 4.350 0.010 0.000 0.261 232 E C -1.530 175.141 176.600 0.118 0.000 0.879 232 E CA -0.517 55.956 56.400 0.122 0.000 0.756 232 E CB 2.014 31.750 29.700 0.060 0.000 1.152 232 E HN 0.509 nan 8.360 nan 0.000 0.416 233 V N 6.903 126.911 119.914 0.156 0.000 2.455 233 V HA 0.071 4.196 4.120 0.010 0.000 0.273 233 V C 1.185 177.297 176.094 0.030 0.000 1.045 233 V CA 0.099 62.462 62.300 0.105 0.000 0.976 233 V CB 0.953 32.831 31.823 0.092 0.000 0.993 233 V HN 0.841 nan 8.190 nan 0.000 0.475 234 L N 3.590 124.796 121.223 -0.028 0.000 2.253 234 L HA 0.200 4.546 4.340 0.010 0.000 0.205 234 L C 1.034 177.919 176.870 0.025 0.000 1.078 234 L CA 0.789 55.593 54.840 -0.061 0.000 0.805 234 L CB 0.271 42.160 42.059 -0.283 0.000 0.963 234 L HN 0.841 nan 8.230 nan 0.000 0.459 235 S N -2.084 113.656 115.700 0.068 0.000 2.661 235 S HA 0.320 4.796 4.470 0.010 0.000 0.268 235 S C 0.183 174.835 174.600 0.087 0.000 1.162 235 S CA -0.871 57.382 58.200 0.087 0.000 0.817 235 S CB 1.337 64.611 63.200 0.123 0.000 1.141 235 S HN -0.003 nan 8.310 nan 0.000 0.477 236 R N 0.638 121.179 120.500 0.068 0.000 2.339 236 R HA 0.071 4.417 4.340 0.010 0.000 0.199 236 R C 0.863 177.212 176.300 0.082 0.000 1.018 236 R CA 1.155 57.291 56.100 0.060 0.000 1.036 236 R CB -0.261 30.063 30.300 0.040 0.000 0.899 236 R HN 0.774 nan 8.270 nan 0.000 0.473 237 S N -1.580 114.184 115.700 0.107 0.000 2.937 237 S HA 0.099 4.575 4.470 0.010 0.000 0.252 237 S C -0.510 174.195 174.600 0.175 0.000 1.022 237 S CA -0.673 57.594 58.200 0.111 0.000 1.079 237 S CB 0.307 63.550 63.200 0.072 0.000 1.035 237 S HN 0.219 nan 8.310 nan 0.000 0.594 238 H N 0.718 119.823 119.070 0.058 0.000 3.224 238 H HA 0.630 5.192 4.556 0.009 0.000 0.331 238 H C -1.640 173.732 175.328 0.072 0.000 1.002 238 H CA -0.807 55.276 56.048 0.059 0.000 1.473 238 H CB 0.586 30.377 29.762 0.048 0.000 1.830 238 H HN 0.320 nan 8.280 nan 0.000 0.485 239 L N 3.938 125.246 121.223 0.143 0.000 2.354 239 L HA 0.537 4.883 4.340 0.010 0.000 0.269 239 L C -0.163 176.702 176.870 -0.010 0.000 1.005 239 L CA -0.948 53.921 54.840 0.048 0.000 0.819 239 L CB 2.378 44.511 42.059 0.123 0.000 1.311 239 L HN 0.401 nan 8.230 nan 0.000 0.423 240 K N 3.232 123.611 120.400 -0.035 0.000 2.221 240 K HA 0.798 5.123 4.320 0.010 0.000 0.258 240 K C -1.097 175.511 176.600 0.013 0.000 0.944 240 K CA -0.627 55.646 56.287 -0.022 0.000 0.823 240 K CB 1.832 34.302 32.500 -0.051 0.000 1.113 240 K HN 0.626 nan 8.250 nan 0.000 0.431 241 M N 0.851 120.464 119.600 0.022 0.000 2.622 241 M HA 0.572 5.058 4.480 0.010 0.000 0.276 241 M C -1.517 174.812 176.300 0.048 0.000 1.265 241 M CA -0.668 54.647 55.300 0.026 0.000 0.850 241 M CB 2.069 34.667 32.600 -0.004 0.000 1.720 241 M HN 0.400 nan 8.290 nan 0.000 0.465 242 R N 0.443 120.995 120.500 0.088 0.000 2.795 242 R HA 0.926 5.272 4.340 0.010 0.000 0.275 242 R C -1.832 174.573 176.300 0.175 0.000 0.981 242 R CA -1.164 55.002 56.100 0.109 0.000 0.917 242 R CB 2.829 33.184 30.300 0.091 0.000 1.202 242 R HN 0.761 nan 8.270 nan 0.000 0.469 243 V N 2.060 122.066 119.914 0.153 0.000 2.925 243 V HA 0.557 4.683 4.120 0.010 0.000 0.311 243 V C -1.671 174.547 176.094 0.206 0.000 1.104 243 V CA -0.670 61.719 62.300 0.149 0.000 0.954 243 V CB 2.464 34.309 31.823 0.037 0.000 1.022 243 V HN 0.812 nan 8.190 nan 0.000 0.427 244 W N 6.453 127.784 121.300 0.051 0.000 2.336 244 W HA 0.539 5.206 4.660 0.012 0.000 0.315 244 W C -0.509 175.986 176.519 -0.041 0.000 1.016 244 W CA -0.498 56.864 57.345 0.028 0.000 1.318 244 W CB 1.503 31.011 29.460 0.079 0.000 1.247 244 W HN 0.723 nan 8.180 nan 0.000 0.414 245 E N 3.666 123.597 120.200 -0.448 0.000 2.313 245 E HA 0.138 4.494 4.350 0.010 0.000 0.272 245 E C 0.124 176.503 176.600 -0.369 0.000 1.038 245 E CA -0.619 55.589 56.400 -0.320 0.000 0.863 245 E CB 1.687 31.242 29.700 -0.241 0.000 1.060 245 E HN 0.323 nan 8.360 nan 0.000 0.402 246 R N 1.101 121.469 120.500 -0.219 0.000 2.522 246 R HA 0.026 4.372 4.340 0.010 0.000 0.284 246 R C 0.812 177.022 176.300 -0.149 0.000 1.032 246 R CA 1.113 57.111 56.100 -0.170 0.000 1.049 246 R CB -0.053 30.153 30.300 -0.157 0.000 0.956 246 R HN 0.822 nan 8.270 nan 0.000 0.422 247 G N 2.349 111.084 108.800 -0.109 0.000 2.186 247 G HA2 -0.377 3.588 3.960 0.010 0.000 0.266 247 G HA3 -0.377 3.588 3.960 0.010 0.000 0.266 247 G C 0.432 175.267 174.900 -0.108 0.000 0.982 247 G CA 0.668 45.729 45.100 -0.066 0.000 0.670 247 G HN 0.869 nan 8.290 nan 0.000 0.533 248 A N -1.728 120.959 122.820 -0.223 0.000 2.530 248 A HA 0.698 5.024 4.320 0.010 0.000 0.214 248 A C 2.098 179.428 177.584 -0.423 0.000 1.352 248 A CA 1.569 53.464 52.037 -0.236 0.000 1.035 248 A CB 0.134 19.034 19.000 -0.166 0.000 1.296 248 A HN 2.490 nan 8.150 nan 0.000 0.563 249 G N -0.100 108.223 108.800 -0.794 0.000 2.542 249 G HA2 0.268 4.234 3.960 0.010 0.000 0.235 249 G HA3 0.268 4.234 3.960 0.010 0.000 0.235 249 G C 0.426 174.663 174.900 -1.106 0.000 1.286 249 G CA -0.193 44.026 45.100 -1.469 0.000 0.904 249 G HN 1.788 nan 8.290 nan 0.000 0.577 250 A N 1.147 123.555 122.820 -0.687 0.000 2.805 250 A HA 0.671 4.996 4.320 0.010 0.000 0.301 250 A C 1.072 178.582 177.584 -0.122 0.000 1.557 250 A CA 1.295 53.245 52.037 -0.146 0.000 1.254 250 A CB -1.036 18.062 19.000 0.163 0.000 1.114 250 A HN 2.135 nan 8.150 nan 0.000 0.553 251 T N -0.495 113.977 114.554 -0.137 0.000 2.816 251 T HA 0.451 4.807 4.350 0.010 0.000 0.282 251 T C 1.071 175.744 174.700 -0.044 0.000 0.993 251 T CA -0.648 61.392 62.100 -0.101 0.000 0.994 251 T CB 0.602 69.408 68.868 -0.104 0.000 1.025 251 T HN 0.296 nan 8.240 nan 0.000 0.529 252 L N 0.423 121.622 121.223 -0.040 0.000 2.418 252 L HA 0.395 4.741 4.340 0.010 0.000 0.218 252 L C 1.176 178.054 176.870 0.015 0.000 1.125 252 L CA 0.402 55.235 54.840 -0.011 0.000 0.835 252 L CB -0.498 41.549 42.059 -0.020 0.000 0.953 252 L HN 0.960 nan 8.230 nan 0.000 0.454 253 A N -1.520 121.311 122.820 0.019 0.000 2.583 253 A HA 0.521 4.847 4.320 0.010 0.000 0.292 253 A C -1.818 175.795 177.584 0.048 0.000 1.045 253 A CA -0.609 51.452 52.037 0.041 0.000 0.672 253 A CB 1.371 20.410 19.000 0.066 0.000 1.283 253 A HN -0.060 nan 8.150 nan 0.000 0.419 254 C N 1.038 120.363 119.300 0.041 0.000 2.620 254 C HA 0.634 5.100 4.460 0.010 0.000 0.356 254 C C 1.420 176.418 174.990 0.014 0.000 1.082 254 C CA 0.370 59.415 59.018 0.044 0.000 1.293 254 C CB 0.463 28.223 27.740 0.034 0.000 1.836 254 C HN 1.679 nan 8.230 nan 0.000 0.453 255 G N 2.989 111.800 108.800 0.019 0.000 2.394 255 G HA2 -0.103 3.863 3.960 0.010 0.000 0.215 255 G HA3 -0.103 3.863 3.960 0.010 0.000 0.215 255 G C 1.515 176.370 174.900 -0.076 0.000 1.165 255 G CA 1.767 46.857 45.100 -0.017 0.000 0.784 255 G HN 0.968 nan 8.290 nan 0.000 0.535 256 T N -0.946 113.562 114.554 -0.078 0.000 2.867 256 T HA 0.063 4.418 4.350 0.010 0.000 0.268 256 T C 2.430 176.865 174.700 -0.440 0.000 1.057 256 T CA 1.529 63.525 62.100 -0.173 0.000 1.136 256 T CB -0.515 68.348 68.868 -0.008 0.000 0.874 256 T HN 0.218 nan 8.240 nan 0.000 0.466 257 G N 1.320 109.948 108.800 -0.286 0.000 2.402 257 G HA2 0.089 4.055 3.960 0.010 0.000 0.216 257 G HA3 0.089 4.055 3.960 0.010 0.000 0.216 257 G C 1.907 176.647 174.900 -0.267 0.000 1.162 257 G CA 0.713 45.605 45.100 -0.347 0.000 0.777 257 G HN 0.714 nan 8.290 nan 0.000 0.539 258 A N -0.079 122.649 122.820 -0.154 0.000 1.933 258 A HA -0.055 4.271 4.320 0.010 0.000 0.218 258 A C 2.570 180.081 177.584 -0.121 0.000 1.175 258 A CA 1.750 53.730 52.037 -0.096 0.000 0.628 258 A CB -0.931 18.048 19.000 -0.036 0.000 0.814 258 A HN 0.417 nan 8.150 nan 0.000 0.444 259 C N -1.141 118.056 119.300 -0.171 0.000 2.453 259 C HA 0.089 4.555 4.460 0.010 0.000 0.277 259 C C 3.326 178.159 174.990 -0.262 0.000 1.262 259 C CA 0.785 59.692 59.018 -0.185 0.000 1.718 259 C CB -1.266 26.353 27.740 -0.203 0.000 2.031 259 C HN 0.706 nan 8.230 nan 0.000 0.480 260 A N 1.216 123.815 122.820 -0.369 0.000 1.930 260 A HA -0.067 4.259 4.320 0.010 0.000 0.217 260 A C 1.981 179.422 177.584 -0.238 0.000 1.175 260 A CA 1.898 53.713 52.037 -0.370 0.000 0.627 260 A CB -0.563 18.104 19.000 -0.555 0.000 0.815 260 A HN 0.682 nan 8.150 nan 0.000 0.443 261 L N -2.386 118.721 121.223 -0.194 0.000 2.240 261 L HA 0.074 4.420 4.340 0.010 0.000 0.211 261 L C 1.939 178.818 176.870 0.016 0.000 1.106 261 L CA 1.273 56.051 54.840 -0.103 0.000 0.793 261 L CB -1.038 40.940 42.059 -0.136 0.000 0.927 261 L HN -0.009 nan 8.230 nan 0.000 0.446 262 V N -0.366 119.542 119.914 -0.010 0.000 2.379 262 V HA -0.182 3.944 4.120 0.010 0.000 0.245 262 V C 2.640 178.771 176.094 0.062 0.000 1.044 262 V CA 1.558 63.899 62.300 0.068 0.000 1.036 262 V CB -0.138 31.728 31.823 0.072 0.000 0.664 262 V HN 0.362 nan 8.190 nan 0.000 0.453 263 V N 0.454 120.289 119.914 -0.131 0.000 2.287 263 V HA -0.303 3.823 4.120 0.010 0.000 0.248 263 V C 2.717 178.772 176.094 -0.065 0.000 1.053 263 V CA 2.237 64.330 62.300 -0.344 0.000 1.027 263 V CB -1.115 30.283 31.823 -0.709 0.000 0.646 263 V HN 0.570 nan 8.190 nan 0.000 0.447 264 A N -0.164 122.654 122.820 -0.003 0.000 1.902 264 A HA -0.121 4.204 4.320 0.010 0.000 0.217 264 A C 2.435 180.160 177.584 0.235 0.000 1.181 264 A CA 2.131 54.248 52.037 0.134 0.000 0.623 264 A CB -0.850 18.249 19.000 0.164 0.000 0.818 264 A HN 0.589 nan 8.150 nan 0.000 0.443 265 A N -0.587 122.413 122.820 0.299 0.000 1.908 265 A HA -0.023 4.302 4.320 0.010 0.000 0.218 265 A C 2.249 179.879 177.584 0.077 0.000 1.181 265 A CA 1.888 54.028 52.037 0.172 0.000 0.627 265 A CB -0.936 18.205 19.000 0.236 0.000 0.818 265 A HN 0.390 nan 8.150 nan 0.000 0.445 266 V N 0.110 120.127 119.914 0.173 0.000 2.270 266 V HA -0.250 3.875 4.120 0.010 0.000 0.245 266 V C 2.560 178.758 176.094 0.173 0.000 1.043 266 V CA 1.938 64.362 62.300 0.206 0.000 1.014 266 V CB -0.773 31.295 31.823 0.409 0.000 0.645 266 V HN 0.580 nan 8.190 nan 0.000 0.447 267 L N -0.284 121.064 121.223 0.209 0.000 2.079 267 L HA -0.198 4.147 4.340 0.010 0.000 0.210 267 L C 2.341 179.260 176.870 0.081 0.000 1.081 267 L CA 1.628 56.563 54.840 0.160 0.000 0.752 267 L CB -0.542 41.608 42.059 0.151 0.000 0.896 267 L HN 0.420 nan 8.230 nan 0.000 0.433 268 E N -0.342 119.880 120.200 0.037 0.000 2.489 268 E HA 0.031 4.387 4.350 0.010 0.000 0.193 268 E C 1.240 177.799 176.600 -0.068 0.000 1.057 268 E CA 0.446 56.825 56.400 -0.035 0.000 0.866 268 E CB 0.209 29.832 29.700 -0.130 0.000 0.916 268 E HN 0.550 nan 8.360 nan 0.000 0.500 269 G N 2.147 110.928 108.800 -0.032 0.000 2.160 269 G HA2 -0.353 3.613 3.960 0.010 0.000 0.251 269 G HA3 -0.353 3.613 3.960 0.010 0.000 0.251 269 G C 0.822 175.682 174.900 -0.066 0.000 1.008 269 G CA 0.577 45.658 45.100 -0.031 0.000 0.724 269 G HN 0.284 nan 8.290 nan 0.000 0.514 270 R N -0.358 120.068 120.500 -0.123 0.000 2.265 270 R HA 0.571 4.917 4.340 0.010 0.000 0.194 270 R C 1.149 177.411 176.300 -0.064 0.000 0.931 270 R CA 1.093 57.099 56.100 -0.156 0.000 1.032 270 R CB 0.445 30.515 30.300 -0.383 0.000 0.980 270 R HN 0.805 nan 8.270 nan 0.000 0.497 271 A N 0.323 123.135 122.820 -0.012 0.000 2.602 271 A HA 0.410 4.736 4.320 0.010 0.000 0.290 271 A C -1.546 176.076 177.584 0.063 0.000 1.114 271 A CA -0.968 51.093 52.037 0.041 0.000 0.683 271 A CB 1.327 20.373 19.000 0.078 0.000 1.281 271 A HN -0.092 nan 8.150 nan 0.000 0.416 272 D N -0.332 120.109 120.400 0.070 0.000 2.423 272 D HA 0.348 4.994 4.640 0.010 0.000 0.255 272 D C 0.929 177.294 176.300 0.108 0.000 1.174 272 D CA -0.390 53.651 54.000 0.068 0.000 1.008 272 D CB 0.705 41.535 40.800 0.049 0.000 1.101 272 D HN 0.528 nan 8.370 nan 0.000 0.516 273 R N -0.234 120.325 120.500 0.098 0.000 2.189 273 R HA -0.033 4.312 4.340 0.010 0.000 0.218 273 R C 0.739 177.135 176.300 0.159 0.000 1.074 273 R CA 0.710 56.904 56.100 0.155 0.000 0.991 273 R CB 0.168 30.509 30.300 0.069 0.000 0.883 273 R HN 0.156 nan 8.270 nan 0.000 0.457 274 K N 0.725 121.190 120.400 0.108 0.000 2.339 274 K HA 0.289 4.615 4.320 0.010 0.000 0.264 274 K C -1.516 175.139 176.600 0.093 0.000 0.986 274 K CA -0.415 55.931 56.287 0.099 0.000 0.866 274 K CB 1.102 33.641 32.500 0.065 0.000 1.103 274 K HN -0.012 nan 8.250 nan 0.000 0.441 275 C N 1.976 121.337 119.300 0.103 0.000 2.994 275 C HA 0.463 4.929 4.460 0.010 0.000 0.305 275 C C -0.514 174.533 174.990 0.096 0.000 1.251 275 C CA -0.705 58.376 59.018 0.106 0.000 1.478 275 C CB 2.239 30.055 27.740 0.128 0.000 1.922 275 C HN 0.763 nan 8.230 nan 0.000 0.472 276 T N 2.071 116.684 114.554 0.100 0.000 2.767 276 T HA 0.499 4.854 4.350 0.010 0.000 0.288 276 T C -0.357 174.453 174.700 0.184 0.000 0.963 276 T CA -0.154 61.999 62.100 0.088 0.000 1.019 276 T CB 0.792 69.646 68.868 -0.024 0.000 0.923 276 T HN 0.437 nan 8.240 nan 0.000 0.468 277 V N 4.211 124.208 119.914 0.138 0.000 2.370 277 V HA 0.311 4.436 4.120 0.010 0.000 0.283 277 V C -0.298 175.873 176.094 0.128 0.000 1.023 277 V CA -0.946 61.433 62.300 0.133 0.000 0.857 277 V CB 1.633 33.502 31.823 0.078 0.000 0.985 277 V HN 0.789 nan 8.190 nan 0.000 0.443 278 D N 5.121 125.605 120.400 0.140 0.000 2.317 278 D HA 0.547 5.193 4.640 0.010 0.000 0.234 278 D C -0.356 175.987 176.300 0.070 0.000 1.112 278 D CA -0.029 54.042 54.000 0.119 0.000 0.840 278 D CB 1.707 42.588 40.800 0.135 0.000 1.078 278 D HN 0.222 nan 8.370 nan 0.000 0.486 279 L N 3.703 124.964 121.223 0.063 0.000 2.332 279 L HA 0.380 4.726 4.340 0.010 0.000 0.269 279 L C -1.299 175.599 176.870 0.045 0.000 1.016 279 L CA -1.728 53.141 54.840 0.048 0.000 0.809 279 L CB 0.898 42.984 42.059 0.046 0.000 1.280 279 L HN 0.109 nan 8.230 nan 0.000 0.447 280 P HA -0.171 nan 4.420 nan 0.000 0.216 280 P C 1.186 178.504 177.300 0.029 0.000 1.154 280 P CA 1.523 64.640 63.100 0.030 0.000 0.865 280 P CB 0.188 31.901 31.700 0.022 0.000 0.789 281 G N -2.383 106.437 108.800 0.034 0.000 2.813 281 G HA2 0.405 4.371 3.960 0.010 0.000 0.209 281 G HA3 0.405 4.371 3.960 0.010 0.000 0.209 281 G C 0.579 175.514 174.900 0.058 0.000 1.150 281 G CA 0.541 45.664 45.100 0.039 0.000 0.785 281 G HN 0.628 nan 8.290 nan 0.000 0.535 282 G N -0.676 108.161 108.800 0.060 0.000 2.369 282 G HA2 0.359 4.325 3.960 0.010 0.000 0.293 282 G HA3 0.359 4.325 3.960 0.010 0.000 0.293 282 G C -3.481 171.462 174.900 0.071 0.000 1.301 282 G CA -0.569 44.572 45.100 0.068 0.000 0.913 282 G HN 0.077 nan 8.290 nan 0.000 0.540 283 P HA 0.699 nan 4.420 nan 0.000 0.287 283 P C -0.837 176.502 177.300 0.065 0.000 1.270 283 P CA -0.515 62.629 63.100 0.073 0.000 0.844 283 P CB 2.060 33.800 31.700 0.067 0.000 1.068 284 L N 1.612 122.874 121.223 0.065 0.000 2.381 284 L HA 0.430 4.776 4.340 0.010 0.000 0.268 284 L C 0.272 177.178 176.870 0.060 0.000 0.997 284 L CA -0.863 54.012 54.840 0.059 0.000 0.818 284 L CB 2.356 44.447 42.059 0.052 0.000 1.310 284 L HN 0.225 nan 8.230 nan 0.000 0.416 285 E N 3.791 124.026 120.200 0.059 0.000 2.146 285 E HA 0.492 4.848 4.350 0.010 0.000 0.282 285 E C -0.835 175.813 176.600 0.079 0.000 0.989 285 E CA -0.438 55.999 56.400 0.062 0.000 0.799 285 E CB 2.146 31.878 29.700 0.053 0.000 1.088 285 E HN 0.249 nan 8.360 nan 0.000 0.397 286 I N 1.676 122.299 120.570 0.088 0.000 2.608 286 I HA 0.363 4.539 4.170 0.010 0.000 0.295 286 I C 0.009 176.211 176.117 0.142 0.000 1.049 286 I CA -0.643 60.721 61.300 0.106 0.000 1.063 286 I CB 1.916 39.964 38.000 0.079 0.000 1.248 286 I HN 0.485 nan 8.210 nan 0.000 0.424 287 E N 5.162 125.481 120.200 0.199 0.000 2.294 287 E HA 0.190 4.545 4.350 0.010 0.000 0.272 287 E C -1.954 174.863 176.600 0.362 0.000 0.896 287 E CA -0.581 55.963 56.400 0.241 0.000 0.802 287 E CB 1.683 31.500 29.700 0.196 0.000 1.267 287 E HN 0.512 nan 8.360 nan 0.000 0.406 288 W N 7.028 128.393 121.300 0.109 0.000 2.316 288 W HA 0.342 5.008 4.660 0.010 0.000 0.339 288 W C -0.775 175.815 176.519 0.118 0.000 1.002 288 W CA -1.259 56.145 57.345 0.098 0.000 1.465 288 W CB 0.331 29.822 29.460 0.052 0.000 1.300 288 W HN 0.371 nan 8.180 nan 0.000 0.378 289 K N 4.319 124.895 120.400 0.293 0.000 2.383 289 K HA -0.080 4.245 4.320 0.010 0.000 0.286 289 K C 1.230 177.766 176.600 -0.106 0.000 1.051 289 K CA 0.044 56.393 56.287 0.104 0.000 0.974 289 K CB 1.157 33.801 32.500 0.240 0.000 0.968 289 K HN 0.596 nan 8.250 nan 0.000 0.475 290 Q N 2.510 122.183 119.800 -0.212 0.000 2.224 290 Q HA -0.186 4.159 4.340 0.010 0.000 0.203 290 Q C 0.628 176.563 176.000 -0.108 0.000 0.970 290 Q CA 1.533 57.176 55.803 -0.266 0.000 0.865 290 Q CB 0.310 28.906 28.738 -0.236 0.000 0.922 290 Q HN 0.528 nan 8.270 nan 0.000 0.445 291 E N 1.013 121.187 120.200 -0.045 0.000 2.118 291 E HA -0.187 4.169 4.350 0.010 0.000 0.195 291 E C 0.642 177.263 176.600 0.035 0.000 0.992 291 E CA 1.669 58.065 56.400 -0.007 0.000 0.804 291 E CB 0.125 29.824 29.700 -0.003 0.000 0.741 291 E HN 0.665 nan 8.360 nan 0.000 0.458 292 D N -2.851 117.607 120.400 0.096 0.000 2.516 292 D HA 0.049 4.694 4.640 0.010 0.000 0.241 292 D C 0.177 176.648 176.300 0.286 0.000 1.246 292 D CA -0.032 54.072 54.000 0.173 0.000 0.808 292 D CB -0.602 40.292 40.800 0.157 0.000 1.147 292 D HN 0.140 nan 8.370 nan 0.000 0.527 293 N N -0.537 118.285 118.700 0.203 0.000 2.909 293 N HA -0.227 4.518 4.740 0.010 0.000 0.242 293 N C -0.924 174.821 175.510 0.391 0.000 0.975 293 N CA 0.440 53.655 53.050 0.275 0.000 0.921 293 N CB -1.036 37.588 38.487 0.229 0.000 1.112 293 N HN 0.339 nan 8.380 nan 0.000 0.581 294 H N 0.489 119.694 119.070 0.224 0.000 2.505 294 H HA 0.535 5.096 4.556 0.009 0.000 0.351 294 H C 0.281 175.660 175.328 0.085 0.000 1.151 294 H CA 0.513 56.592 56.048 0.052 0.000 1.339 294 H CB 0.803 30.482 29.762 -0.139 0.000 1.483 294 H HN 0.115 nan 8.280 nan 0.000 0.558 295 I N 2.837 123.362 120.570 -0.076 0.000 2.404 295 I HA 0.210 4.386 4.170 0.010 0.000 0.293 295 I C -0.916 175.054 176.117 -0.246 0.000 0.992 295 I CA -0.619 60.674 61.300 -0.010 0.000 1.149 295 I CB 0.942 38.890 38.000 -0.088 0.000 1.315 295 I HN 0.440 nan 8.210 nan 0.000 0.446 296 Y N 6.119 126.488 120.300 0.115 0.000 2.352 296 Y HA 0.584 5.140 4.550 0.010 0.000 0.339 296 Y C 0.051 175.983 175.900 0.054 0.000 0.992 296 Y CA -0.758 57.390 58.100 0.079 0.000 1.100 296 Y CB 1.856 40.361 38.460 0.076 0.000 1.192 296 Y HN 0.424 nan 8.280 nan 0.000 0.458 297 M N 3.377 123.065 119.600 0.148 0.000 2.197 297 M HA 0.542 5.028 4.480 0.010 0.000 0.301 297 M C -1.638 174.717 176.300 0.093 0.000 0.987 297 M CA -0.207 55.147 55.300 0.091 0.000 0.921 297 M CB 1.267 33.887 32.600 0.033 0.000 1.569 297 M HN 0.683 nan 8.290 nan 0.000 0.431 298 T N 3.657 118.261 114.554 0.084 0.000 2.792 298 T HA 0.846 5.202 4.350 0.010 0.000 0.280 298 T C -0.196 174.540 174.700 0.060 0.000 0.990 298 T CA -0.591 61.553 62.100 0.072 0.000 0.960 298 T CB 1.632 70.540 68.868 0.067 0.000 0.939 298 T HN 0.903 nan 8.240 nan 0.000 0.439 299 G N 3.289 112.124 108.800 0.058 0.000 2.600 299 G HA2 0.755 4.721 3.960 0.010 0.000 0.293 299 G HA3 0.755 4.721 3.960 0.010 0.000 0.293 299 G C -3.299 171.634 174.900 0.054 0.000 1.408 299 G CA -1.159 43.975 45.100 0.056 0.000 0.782 299 G HN 0.467 nan 8.290 nan 0.000 0.482 300 P HA 0.661 nan 4.420 nan 0.000 0.284 300 P C -0.873 176.443 177.300 0.027 0.000 1.292 300 P CA -0.360 62.765 63.100 0.042 0.000 0.800 300 P CB 2.142 33.867 31.700 0.042 0.000 1.188 301 A N 0.032 122.856 122.820 0.007 0.000 2.547 301 A HA 0.573 4.899 4.320 0.010 0.000 0.298 301 A C -1.305 176.287 177.584 0.012 0.000 1.062 301 A CA -0.465 51.571 52.037 -0.003 0.000 0.748 301 A CB 1.160 20.185 19.000 0.041 0.000 1.288 301 A HN 0.419 nan 8.150 nan 0.000 0.396 302 E N 0.629 120.785 120.200 -0.074 0.000 2.308 302 E HA 0.632 4.988 4.350 0.010 0.000 0.275 302 E C -0.322 176.242 176.600 -0.060 0.000 0.890 302 E CA -0.448 55.927 56.400 -0.042 0.000 0.754 302 E CB 2.312 31.926 29.700 -0.143 0.000 1.207 302 E HN 1.061 nan 8.360 nan 0.000 0.426 303 A N 1.569 124.268 122.820 -0.203 0.000 2.371 303 A HA 0.438 4.764 4.320 0.010 0.000 0.257 303 A C 0.710 178.143 177.584 -0.252 0.000 1.089 303 A CA -0.228 51.408 52.037 -0.668 0.000 0.794 303 A CB 0.545 19.178 19.000 -0.611 0.000 1.029 303 A HN 0.380 nan 8.150 nan 0.000 0.488 304 V N 0.459 120.235 119.914 -0.230 0.000 3.058 304 V HA 0.320 4.445 4.120 0.010 0.000 0.233 304 V C 0.095 176.247 176.094 0.097 0.000 1.255 304 V CA 1.432 63.745 62.300 0.020 0.000 1.267 304 V CB -0.656 31.271 31.823 0.172 0.000 1.049 304 V HN 1.047 nan 8.190 nan 0.000 0.486 305 F N -0.810 119.049 119.950 -0.152 0.000 2.858 305 F HA 0.726 5.259 4.527 0.011 0.000 0.319 305 F C -1.516 174.160 175.800 -0.208 0.000 1.166 305 F CA -1.793 56.050 58.000 -0.260 0.000 0.899 305 F CB 1.213 40.087 39.000 -0.210 0.000 1.332 305 F HN 0.096 nan 8.300 nan 0.000 0.461 306 Y N -0.546 119.733 120.300 -0.034 0.000 2.615 306 Y HA 1.026 5.582 4.550 0.009 0.000 0.341 306 Y C -0.266 175.478 175.900 -0.260 0.000 1.089 306 Y CA -1.369 56.524 58.100 -0.345 0.000 1.049 306 Y CB 1.530 39.832 38.460 -0.263 0.000 1.296 306 Y HN 1.310 nan 8.280 nan 0.000 0.470 307 G N -0.212 108.312 108.800 -0.460 0.000 2.348 307 G HA2 0.520 4.486 3.960 0.010 0.000 0.296 307 G HA3 0.520 4.486 3.960 0.010 0.000 0.296 307 G C -1.920 172.803 174.900 -0.294 0.000 1.258 307 G CA -0.984 43.970 45.100 -0.243 0.000 0.868 307 G HN 0.758 nan 8.290 nan 0.000 0.488 308 S N -0.476 115.248 115.700 0.041 0.000 2.647 308 S HA 0.774 5.250 4.470 0.010 0.000 0.300 308 S C -0.096 174.638 174.600 0.224 0.000 1.129 308 S CA 0.018 58.285 58.200 0.111 0.000 1.029 308 S CB 1.471 64.715 63.200 0.073 0.000 1.007 308 S HN 1.518 nan 8.310 nan 0.000 0.484 309 A N 3.277 126.271 122.820 0.290 0.000 2.317 309 A HA 0.752 5.078 4.320 0.010 0.000 0.327 309 A C -0.272 177.363 177.584 0.085 0.000 1.178 309 A CA -0.727 51.434 52.037 0.207 0.000 0.817 309 A CB 0.342 19.444 19.000 0.170 0.000 1.189 309 A HN 0.844 nan 8.150 nan 0.000 0.489 310 L N 2.787 124.051 121.223 0.069 0.000 2.410 310 L HA 0.254 4.600 4.340 0.010 0.000 0.273 310 L C -0.054 176.839 176.870 0.039 0.000 1.152 310 L CA 0.152 55.018 54.840 0.045 0.000 0.855 310 L CB 0.109 42.195 42.059 0.045 0.000 1.129 310 L HN 0.600 nan 8.230 nan 0.000 0.463 311 L N 0.000 121.242 121.223 0.031 0.000 2.949 311 L HA 0.000 4.346 4.340 0.010 0.000 0.249 311 L CA 0.000 54.859 54.840 0.032 0.000 0.813 311 L CB 0.000 42.081 42.059 0.037 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502