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 2coj_1_B DATA FIRST_RESID 24 DATA SEQUENCE TFKAKDLIVT PATILKEKPD PNNLVFGTVF TDHMLTVEWS SEFGWEKPHI DATA SEQUENCE KPLQNLSLHP GSSALHYAVE LFEGLKAFRG VDNKIRLFQP NLNMDRMYRS DATA SEQUENCE AVRATLPVFD KEELLECIQQ LVKLDQEWVP YSTSASLYIR PTFIGTEPSL DATA SEQUENCE GVKKPTKALL FVLLSPVGPY FXXXXFNPVS LWANPKYVRA WKGGTGDCKM DATA SEQUENCE GGNYGSSLFA QCEAVDNGCQ QVLWLYGEDH QITEVGTMNL FLYWINEDGE DATA SEQUENCE EELATPPLDG IILPGVTRRC ILDLAHQWGE FKVSERYLTM DDLTTALEGN DATA SEQUENCE RVREMFGSGT ACVVCPVSDI LYKGETIHIP TMENGPKLAS RILSKLTDIQ DATA SEQUENCE YGREERDWTI VL 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.621 174.700 -0.132 0.000 1.109 24 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 24 T CB 0.000 68.729 68.868 -0.231 0.000 0.612 25 F N 1.868 121.637 119.950 -0.301 0.000 2.378 25 F HA 0.848 5.343 4.527 -0.054 0.000 0.319 25 F C 0.243 175.964 175.800 -0.133 0.000 1.155 25 F CA -0.684 57.222 58.000 -0.156 0.000 1.157 25 F CB 0.522 39.376 39.000 -0.243 0.000 1.252 25 F HN 0.451 nan 8.300 nan 0.000 0.550 26 K N 0.524 121.006 120.400 0.136 0.000 2.427 26 K HA 0.587 4.874 4.320 -0.054 0.000 0.252 26 K C 0.349 177.008 176.600 0.097 0.000 0.931 26 K CA -0.629 55.687 56.287 0.049 0.000 0.793 26 K CB 2.154 34.660 32.500 0.011 0.000 1.211 26 K HN 0.763 nan 8.250 nan 0.000 0.426 27 A N 2.508 125.365 122.820 0.062 0.000 1.940 27 A HA -0.223 4.064 4.320 -0.054 0.000 0.219 27 A C 2.217 179.808 177.584 0.011 0.000 1.176 27 A CA 2.387 54.447 52.037 0.039 0.000 0.631 27 A CB -0.709 18.301 19.000 0.017 0.000 0.814 27 A HN 0.799 nan 8.150 nan 0.000 0.446 28 K N -0.195 120.209 120.400 0.007 0.000 2.286 28 K HA -0.181 4.106 4.320 -0.054 0.000 0.203 28 K C 1.248 177.846 176.600 -0.004 0.000 1.045 28 K CA 1.864 58.151 56.287 -0.000 0.000 0.935 28 K CB -0.755 31.745 32.500 0.001 0.000 0.737 28 K HN 0.620 nan 8.250 nan 0.000 0.460 29 D N -0.358 120.042 120.400 0.001 0.000 2.340 29 D HA 0.152 4.760 4.640 -0.054 0.000 0.217 29 D C 0.107 176.372 176.300 -0.059 0.000 1.081 29 D CA -0.248 53.742 54.000 -0.016 0.000 0.842 29 D CB -0.121 40.682 40.800 0.005 0.000 0.934 29 D HN 0.381 nan 8.370 nan 0.000 0.511 30 L N 1.167 122.356 121.223 -0.057 0.000 2.593 30 L HA -0.032 4.275 4.340 -0.054 0.000 0.287 30 L C 0.396 177.203 176.870 -0.105 0.000 1.243 30 L CA 0.696 55.480 54.840 -0.093 0.000 0.890 30 L CB 0.478 42.501 42.059 -0.061 0.000 1.134 30 L HN -0.158 nan 8.230 nan 0.000 0.502 31 I N 3.802 124.276 120.570 -0.161 0.000 2.410 31 I HA 0.263 4.400 4.170 -0.054 0.000 0.286 31 I C -0.557 175.570 176.117 0.018 0.000 1.009 31 I CA -0.600 60.648 61.300 -0.087 0.000 1.111 31 I CB 1.866 39.774 38.000 -0.153 0.000 1.262 31 I HN 0.169 nan 8.210 nan 0.000 0.443 32 V N 4.890 124.814 119.914 0.017 0.000 2.394 32 V HA 0.406 4.493 4.120 -0.054 0.000 0.282 32 V C 0.175 176.288 176.094 0.032 0.000 1.031 32 V CA -0.302 62.004 62.300 0.010 0.000 0.881 32 V CB 1.477 33.279 31.823 -0.036 0.000 0.982 32 V HN 0.719 nan 8.190 nan 0.000 0.451 33 T N 6.637 121.216 114.554 0.042 0.000 3.226 33 T HA 0.300 4.617 4.350 -0.054 0.000 0.378 33 T C -2.512 172.238 174.700 0.085 0.000 1.380 33 T CA -0.879 61.253 62.100 0.054 0.000 1.396 33 T CB 0.991 69.891 68.868 0.053 0.000 1.044 33 T HN 0.533 nan 8.240 nan 0.000 0.586 34 P HA 0.233 nan 4.420 nan 0.000 0.267 34 P C -0.119 177.328 177.300 0.245 0.000 1.200 34 P CA -0.272 62.948 63.100 0.201 0.000 0.772 34 P CB 0.639 32.398 31.700 0.100 0.000 0.855 35 A N 2.801 125.830 122.820 0.350 0.000 2.425 35 A HA 0.284 4.571 4.320 -0.054 0.000 0.242 35 A C 1.477 179.115 177.584 0.091 0.000 1.077 35 A CA 0.277 52.375 52.037 0.102 0.000 0.781 35 A CB -0.461 18.504 19.000 -0.059 0.000 1.020 35 A HN 0.644 nan 8.150 nan 0.000 0.494 36 T N -0.750 113.834 114.554 0.050 0.000 3.065 36 T HA 0.351 4.668 4.350 -0.054 0.000 0.252 36 T C 0.289 175.012 174.700 0.038 0.000 1.099 36 T CA 0.556 62.683 62.100 0.044 0.000 1.063 36 T CB -0.328 68.558 68.868 0.030 0.000 0.948 36 T HN 0.411 nan 8.240 nan 0.000 0.506 37 I N 2.127 122.717 120.570 0.033 0.000 2.503 37 I HA 0.354 4.492 4.170 -0.054 0.000 0.282 37 I C -0.803 175.339 176.117 0.041 0.000 1.059 37 I CA -0.875 60.444 61.300 0.032 0.000 1.081 37 I CB 2.107 40.119 38.000 0.021 0.000 1.210 37 I HN 0.048 nan 8.210 nan 0.000 0.450 38 L N 5.811 127.072 121.223 0.062 0.000 2.395 38 L HA 0.399 4.706 4.340 -0.054 0.000 0.269 38 L C 0.413 177.349 176.870 0.110 0.000 1.133 38 L CA -0.613 54.288 54.840 0.101 0.000 0.812 38 L CB 0.726 42.858 42.059 0.122 0.000 1.125 38 L HN 0.495 nan 8.230 nan 0.000 0.452 39 K N 1.695 122.219 120.400 0.206 0.000 2.126 39 K HA 0.152 4.439 4.320 -0.054 0.000 0.257 39 K C -0.166 176.479 176.600 0.076 0.000 1.007 39 K CA -0.730 55.677 56.287 0.199 0.000 0.928 39 K CB 0.698 33.406 32.500 0.346 0.000 1.013 39 K HN 0.476 nan 8.250 nan 0.000 0.473 40 E N 2.421 122.631 120.200 0.016 0.000 2.290 40 E HA 0.077 4.394 4.350 -0.054 0.000 0.277 40 E C -0.909 175.569 176.600 -0.203 0.000 1.035 40 E CA -0.473 55.870 56.400 -0.096 0.000 0.873 40 E CB 0.610 30.284 29.700 -0.044 0.000 1.029 40 E HN 0.140 nan 8.360 nan 0.000 0.419 41 K N 4.505 124.650 120.400 -0.424 0.000 2.451 41 K HA 0.177 4.465 4.320 -0.054 0.000 0.280 41 K C -1.773 174.718 176.600 -0.182 0.000 1.020 41 K CA -1.211 54.753 56.287 -0.538 0.000 1.008 41 K CB -0.189 31.980 32.500 -0.551 0.000 0.917 41 K HN 0.534 nan 8.250 nan 0.000 0.478 42 P HA 0.049 nan 4.420 nan 0.000 0.275 42 P C -0.708 176.591 177.300 -0.001 0.000 1.266 42 P CA -0.424 62.679 63.100 0.006 0.000 0.793 42 P CB 0.575 32.311 31.700 0.060 0.000 1.074 43 D N 0.182 120.585 120.400 0.006 0.000 2.325 43 D HA 0.137 4.744 4.640 -0.054 0.000 0.251 43 D C -1.554 174.760 176.300 0.023 0.000 1.196 43 D CA -2.078 51.928 54.000 0.009 0.000 0.866 43 D CB 0.466 41.269 40.800 0.005 0.000 1.101 43 D HN 0.057 nan 8.370 nan 0.000 0.476 44 P HA -0.101 nan 4.420 nan 0.000 0.218 44 P C 0.830 178.155 177.300 0.042 0.000 1.148 44 P CA 0.704 63.832 63.100 0.047 0.000 0.822 44 P CB 0.280 32.016 31.700 0.060 0.000 0.784 45 N N -1.167 117.551 118.700 0.030 0.000 2.309 45 N HA -0.069 4.638 4.740 -0.054 0.000 0.182 45 N C 0.425 175.951 175.510 0.027 0.000 1.018 45 N CA 0.989 54.055 53.050 0.027 0.000 0.876 45 N CB -0.362 38.136 38.487 0.018 0.000 0.972 45 N HN 0.132 nan 8.380 nan 0.000 0.434 46 N N 0.453 119.167 118.700 0.023 0.000 2.707 46 N HA 0.261 4.968 4.740 -0.054 0.000 0.249 46 N C -1.616 173.902 175.510 0.014 0.000 1.299 46 N CA -0.091 52.971 53.050 0.020 0.000 0.769 46 N CB 0.648 39.144 38.487 0.014 0.000 1.236 46 N HN -0.003 nan 8.380 nan 0.000 0.524 47 L N 1.791 123.025 121.223 0.018 0.000 2.333 47 L HA 0.534 4.841 4.340 -0.054 0.000 0.280 47 L C -0.043 176.822 176.870 -0.008 0.000 1.004 47 L CA -0.981 53.859 54.840 0.000 0.000 0.820 47 L CB 2.266 44.329 42.059 0.006 0.000 1.247 47 L HN -0.049 nan 8.230 nan 0.000 0.416 48 V N 3.740 123.629 119.914 -0.042 0.000 2.461 48 V HA 0.086 4.173 4.120 -0.054 0.000 0.275 48 V C 0.167 176.203 176.094 -0.097 0.000 1.047 48 V CA -0.431 61.836 62.300 -0.056 0.000 0.955 48 V CB 0.946 32.726 31.823 -0.073 0.000 0.988 48 V HN 0.442 nan 8.190 nan 0.000 0.471 49 F N 4.786 124.601 119.950 -0.225 0.000 2.604 49 F HA 0.334 4.818 4.527 -0.071 0.000 0.393 49 F C 1.367 176.996 175.800 -0.285 0.000 1.043 49 F CA 0.984 58.821 58.000 -0.271 0.000 1.227 49 F CB 0.115 38.879 39.000 -0.393 0.000 1.016 49 F HN 0.878 nan 8.300 nan 0.000 0.556 50 G N 4.169 112.217 108.800 -1.253 0.000 2.356 50 G HA2 -0.339 3.589 3.960 -0.054 0.000 0.296 50 G HA3 -0.339 3.589 3.960 -0.054 0.000 0.296 50 G C 0.688 175.165 174.900 -0.706 0.000 1.022 50 G CA 0.854 45.327 45.100 -1.045 0.000 0.961 50 G HN 1.315 nan 8.290 nan 0.000 0.510 51 T N -4.846 109.338 114.554 -0.618 0.000 2.964 51 T HA 0.457 4.775 4.350 -0.054 0.000 0.249 51 T C 0.759 175.151 174.700 -0.513 0.000 1.000 51 T CA 0.628 62.474 62.100 -0.422 0.000 0.992 51 T CB 0.756 69.495 68.868 -0.215 0.000 1.087 51 T HN 0.564 nan 8.240 nan 0.000 0.489 52 V N 2.461 122.036 119.914 -0.564 0.000 2.427 52 V HA 0.583 4.671 4.120 -0.054 0.000 0.286 52 V C -0.941 174.760 176.094 -0.655 0.000 1.034 52 V CA -0.937 61.133 62.300 -0.384 0.000 0.893 52 V CB 0.762 32.507 31.823 -0.129 0.000 0.982 52 V HN 0.372 nan 8.190 nan 0.000 0.452 53 F N 1.908 121.772 119.950 -0.142 0.000 2.538 53 F HA 0.590 5.123 4.527 0.010 0.000 0.325 53 F C 1.012 176.478 175.800 -0.556 0.000 1.066 53 F CA -0.622 57.217 58.000 -0.268 0.000 0.946 53 F CB 1.983 40.857 39.000 -0.211 0.000 1.199 53 F HN 0.599 nan 8.300 nan 0.000 0.473 54 T N -2.870 111.297 114.554 -0.645 0.000 2.753 54 T HA 0.109 4.426 4.350 -0.054 0.000 0.309 54 T C 0.667 174.865 174.700 -0.836 0.000 1.043 54 T CA -0.468 60.710 62.100 -1.536 0.000 0.964 54 T CB 0.556 68.556 68.868 -1.445 0.000 1.206 54 T HN 0.531 nan 8.240 nan 0.000 0.528 55 D N -0.180 119.777 120.400 -0.739 0.000 2.194 55 D HA 0.006 4.613 4.640 -0.054 0.000 0.204 55 D C 0.561 176.486 176.300 -0.626 0.000 0.964 55 D CA 1.107 54.834 54.000 -0.455 0.000 0.846 55 D CB 0.011 40.623 40.800 -0.313 0.000 0.962 55 D HN 0.545 nan 8.370 nan 0.000 0.490 56 H N -0.580 118.398 119.070 -0.152 0.000 2.731 56 H HA 0.522 5.046 4.556 -0.053 0.000 0.368 56 H C 0.255 175.519 175.328 -0.106 0.000 1.168 56 H CA -0.580 55.412 56.048 -0.094 0.000 1.181 56 H CB 2.260 31.994 29.762 -0.047 0.000 1.743 56 H HN -0.069 nan 8.280 nan 0.000 0.547 57 M N 0.971 120.606 119.600 0.058 0.000 2.667 57 M HA 0.465 4.912 4.480 -0.054 0.000 0.286 57 M C -1.851 174.466 176.300 0.029 0.000 1.270 57 M CA -1.103 54.203 55.300 0.011 0.000 0.826 57 M CB 3.135 35.708 32.600 -0.045 0.000 1.743 57 M HN 0.274 nan 8.290 nan 0.000 0.460 58 L N 2.648 123.886 121.223 0.026 0.000 2.334 58 L HA 0.831 5.139 4.340 -0.054 0.000 0.276 58 L C -1.332 175.559 176.870 0.034 0.000 1.014 58 L CA 0.257 55.100 54.840 0.004 0.000 0.815 58 L CB 1.846 43.877 42.059 -0.046 0.000 1.268 58 L HN 1.077 nan 8.230 nan 0.000 0.428 59 T N 1.737 116.302 114.554 0.018 0.000 2.971 59 T HA 0.722 5.039 4.350 -0.054 0.000 0.304 59 T C -0.937 173.768 174.700 0.008 0.000 1.038 59 T CA -0.648 61.482 62.100 0.050 0.000 1.007 59 T CB 1.618 70.519 68.868 0.055 0.000 1.055 59 T HN 0.353 nan 8.240 nan 0.000 0.451 60 V N 1.910 121.823 119.914 -0.000 0.000 2.612 60 V HA 0.530 4.617 4.120 -0.054 0.000 0.301 60 V C -0.487 175.780 176.094 0.287 0.000 1.059 60 V CA -0.897 61.406 62.300 0.005 0.000 0.886 60 V CB 1.728 33.270 31.823 -0.467 0.000 1.007 60 V HN 0.934 nan 8.190 nan 0.000 0.426 61 E N 2.269 122.658 120.200 0.314 0.000 2.277 61 E HA 0.422 4.740 4.350 -0.054 0.000 0.274 61 E C -1.368 175.458 176.600 0.377 0.000 1.022 61 E CA -0.346 56.241 56.400 0.311 0.000 0.853 61 E CB 2.849 32.667 29.700 0.197 0.000 1.086 61 E HN 0.729 nan 8.360 nan 0.000 0.397 62 W N 1.229 122.515 121.300 -0.022 0.000 3.032 62 W HA 0.345 4.972 4.660 -0.054 0.000 0.335 62 W C -1.132 175.309 176.519 -0.130 0.000 1.154 62 W CA -0.443 56.736 57.345 -0.277 0.000 1.204 62 W CB 1.417 30.318 29.460 -0.931 0.000 1.416 62 W HN 0.398 nan 8.180 nan 0.000 0.521 63 S N 1.882 116.909 115.700 -1.122 0.000 2.572 63 S HA 0.283 4.721 4.470 -0.054 0.000 0.274 63 S C 0.393 173.941 174.600 -1.754 0.000 1.150 63 S CA -0.095 57.479 58.200 -1.044 0.000 0.944 63 S CB 1.305 64.310 63.200 -0.324 0.000 1.071 63 S HN 0.882 nan 8.310 nan 0.000 0.479 64 S N 1.598 116.348 115.700 -1.584 0.000 2.400 64 S HA -0.203 4.234 4.470 -0.054 0.000 0.232 64 S C 1.546 175.798 174.600 -0.580 0.000 1.025 64 S CA 1.233 58.857 58.200 -0.961 0.000 0.993 64 S CB -0.705 62.290 63.200 -0.341 0.000 0.808 64 S HN 0.840 nan 8.310 nan 0.000 0.478 65 E N 1.637 121.472 120.200 -0.608 0.000 2.028 65 E HA -0.104 4.214 4.350 -0.054 0.000 0.191 65 E C 1.177 177.318 176.600 -0.765 0.000 0.988 65 E CA 1.031 57.001 56.400 -0.717 0.000 0.799 65 E CB -0.695 28.422 29.700 -0.973 0.000 0.755 65 E HN 0.770 nan 8.360 nan 0.000 0.447 66 F N 0.577 120.365 119.950 -0.270 0.000 2.661 66 F HA 0.468 4.962 4.527 -0.055 0.000 0.306 66 F C 1.482 177.183 175.800 -0.166 0.000 1.094 66 F CA -0.027 57.873 58.000 -0.166 0.000 1.254 66 F CB 0.706 39.640 39.000 -0.109 0.000 1.040 66 F HN 0.220 nan 8.300 nan 0.000 0.562 67 G N 0.461 109.118 108.800 -0.239 0.000 2.552 67 G HA2 -0.321 3.606 3.960 -0.054 0.000 0.265 67 G HA3 -0.321 3.606 3.960 -0.054 0.000 0.265 67 G C -0.591 174.272 174.900 -0.061 0.000 1.234 67 G CA -0.582 44.425 45.100 -0.156 0.000 0.944 67 G HN 0.253 nan 8.290 nan 0.000 0.568 68 W N 1.623 123.178 121.300 0.425 0.000 2.238 68 W HA 0.589 5.216 4.660 -0.055 0.000 0.321 68 W C 0.883 177.562 176.519 0.266 0.000 1.293 68 W CA -0.421 57.206 57.345 0.471 0.000 1.204 68 W CB 0.745 30.553 29.460 0.579 0.000 1.167 68 W HN 0.461 nan 8.180 nan 0.000 0.553 69 E N 1.816 122.311 120.200 0.492 0.000 2.292 69 E HA 0.245 4.563 4.350 -0.054 0.000 0.258 69 E C -0.393 176.353 176.600 0.243 0.000 1.115 69 E CA -0.838 55.727 56.400 0.275 0.000 0.929 69 E CB 0.662 30.476 29.700 0.189 0.000 1.161 69 E HN 0.287 nan 8.360 nan 0.000 0.453 70 K N 2.220 122.683 120.400 0.106 0.000 2.350 70 K HA 0.162 4.449 4.320 -0.054 0.000 0.279 70 K C -2.049 174.464 176.600 -0.145 0.000 1.027 70 K CA -1.239 55.041 56.287 -0.011 0.000 0.969 70 K CB 0.039 32.484 32.500 -0.092 0.000 0.954 70 K HN 0.245 nan 8.250 nan 0.000 0.474 71 P HA 0.023 nan 4.420 nan 0.000 0.271 71 P C -0.947 176.160 177.300 -0.322 0.000 1.218 71 P CA 0.227 63.165 63.100 -0.270 0.000 0.780 71 P CB 0.811 32.323 31.700 -0.313 0.000 0.901 72 H N 1.701 120.720 119.070 -0.085 0.000 2.622 72 H HA 0.496 5.019 4.556 -0.055 0.000 0.363 72 H C -0.258 175.037 175.328 -0.054 0.000 1.151 72 H CA -0.681 55.336 56.048 -0.052 0.000 1.184 72 H CB 2.025 31.767 29.762 -0.033 0.000 1.643 72 H HN 0.334 nan 8.280 nan 0.000 0.531 73 I N 3.929 124.557 120.570 0.096 0.000 2.448 73 I HA 0.183 4.320 4.170 -0.054 0.000 0.281 73 I C -0.390 175.767 176.117 0.067 0.000 1.027 73 I CA -0.416 60.905 61.300 0.034 0.000 1.111 73 I CB 0.832 38.806 38.000 -0.043 0.000 1.236 73 I HN 0.433 nan 8.210 nan 0.000 0.452 74 K N 5.782 126.240 120.400 0.097 0.000 2.433 74 K HA 0.741 5.029 4.320 -0.054 0.000 0.252 74 K C -3.087 173.609 176.600 0.159 0.000 1.015 74 K CA -2.211 54.143 56.287 0.112 0.000 0.860 74 K CB 1.449 33.959 32.500 0.016 0.000 1.359 74 K HN -0.042 nan 8.250 nan 0.000 0.452 75 P HA -0.099 nan 4.420 nan 0.000 0.265 75 P C -0.590 176.661 177.300 -0.081 0.000 1.187 75 P CA -0.347 62.736 63.100 -0.028 0.000 0.766 75 P CB 0.244 31.921 31.700 -0.040 0.000 0.820 76 L N 2.629 123.764 121.223 -0.147 0.000 2.615 76 L HA 0.309 4.617 4.340 -0.054 0.000 0.271 76 L C 0.301 177.081 176.870 -0.149 0.000 1.183 76 L CA 1.401 56.146 54.840 -0.159 0.000 0.933 76 L CB -1.278 40.669 42.059 -0.186 0.000 1.199 76 L HN 0.492 nan 8.230 nan 0.000 0.487 77 Q N 3.555 123.257 119.800 -0.162 0.000 2.615 77 Q HA 0.566 4.874 4.340 -0.054 0.000 0.298 77 Q C -0.665 175.222 176.000 -0.187 0.000 1.023 77 Q CA -0.788 54.925 55.803 -0.150 0.000 0.768 77 Q CB 0.583 29.249 28.738 -0.119 0.000 1.500 77 Q HN 0.682 nan 8.270 nan 0.000 0.441 78 N N 0.290 118.894 118.700 -0.159 0.000 2.525 78 N HA 0.509 5.217 4.740 -0.054 0.000 0.271 78 N C -0.406 174.998 175.510 -0.177 0.000 1.194 78 N CA -0.279 52.669 53.050 -0.170 0.000 0.964 78 N CB 0.617 39.029 38.487 -0.125 0.000 1.126 78 N HN 0.641 nan 8.380 nan 0.000 0.452 79 L N 0.252 121.352 121.223 -0.205 0.000 2.375 79 L HA 0.312 4.620 4.340 -0.054 0.000 0.271 79 L C 0.707 177.509 176.870 -0.115 0.000 1.107 79 L CA -0.415 54.310 54.840 -0.191 0.000 0.806 79 L CB 1.109 43.014 42.059 -0.256 0.000 1.146 79 L HN 0.373 nan 8.230 nan 0.000 0.447 80 S N 3.610 119.262 115.700 -0.080 0.000 2.461 80 S HA 0.630 5.068 4.470 -0.054 0.000 0.322 80 S C -0.660 173.934 174.600 -0.011 0.000 1.063 80 S CA -0.602 57.571 58.200 -0.046 0.000 1.120 80 S CB -0.033 63.144 63.200 -0.039 0.000 0.968 80 S HN 0.396 nan 8.310 nan 0.000 0.467 81 L N 4.787 126.010 121.223 0.001 0.000 2.365 81 L HA 0.479 4.786 4.340 -0.054 0.000 0.273 81 L C 0.313 177.228 176.870 0.076 0.000 1.000 81 L CA -1.138 53.732 54.840 0.050 0.000 0.819 81 L CB 1.498 43.586 42.059 0.047 0.000 1.284 81 L HN 0.638 nan 8.230 nan 0.000 0.418 82 H N 5.738 124.824 119.070 0.028 0.000 2.886 82 H HA 0.068 4.591 4.556 -0.055 0.000 0.329 82 H C -1.741 173.617 175.328 0.049 0.000 1.044 82 H CA -1.254 54.813 56.048 0.032 0.000 1.456 82 H CB 1.599 31.382 29.762 0.034 0.000 1.464 82 H HN 0.384 nan 8.280 nan 0.000 0.573 83 P HA -0.112 nan 4.420 nan 0.000 0.224 83 P C 0.994 178.479 177.300 0.310 0.000 1.142 83 P CA 1.413 64.540 63.100 0.044 0.000 0.778 83 P CB -0.070 31.583 31.700 -0.079 0.000 0.764 84 G N -0.769 108.370 108.800 0.564 0.000 3.088 84 G HA2 0.012 3.940 3.960 -0.054 0.000 0.217 84 G HA3 0.012 3.940 3.960 -0.054 0.000 0.217 84 G C 0.328 175.365 174.900 0.228 0.000 1.159 84 G CA -0.071 45.233 45.100 0.341 0.000 0.760 84 G HN 0.168 nan 8.290 nan 0.000 0.550 85 S N 1.358 117.222 115.700 0.273 0.000 2.673 85 S HA 0.044 4.481 4.470 -0.054 0.000 0.308 85 S C 1.922 176.638 174.600 0.194 0.000 1.246 85 S CA 0.475 58.784 58.200 0.181 0.000 1.077 85 S CB 1.016 64.313 63.200 0.161 0.000 0.814 85 S HN 0.597 nan 8.310 nan 0.000 0.503 86 S N 3.542 119.330 115.700 0.147 0.000 2.420 86 S HA -0.230 4.208 4.470 -0.054 0.000 0.237 86 S C 1.902 176.576 174.600 0.122 0.000 1.023 86 S CA 0.827 59.121 58.200 0.156 0.000 0.991 86 S CB -0.490 62.846 63.200 0.226 0.000 0.792 86 S HN 0.848 nan 8.310 nan 0.000 0.488 87 A N 1.658 124.547 122.820 0.116 0.000 2.019 87 A HA 0.184 4.471 4.320 -0.054 0.000 0.219 87 A C 2.232 179.842 177.584 0.042 0.000 1.164 87 A CA 1.280 53.374 52.037 0.096 0.000 0.644 87 A CB -0.638 18.433 19.000 0.118 0.000 0.805 87 A HN 0.602 nan 8.150 nan 0.000 0.449 88 L N -2.086 119.137 121.223 0.000 0.000 2.307 88 L HA 0.018 4.325 4.340 -0.054 0.000 0.211 88 L C 2.334 178.998 176.870 -0.342 0.000 1.099 88 L CA 0.623 55.374 54.840 -0.148 0.000 0.816 88 L CB -0.466 41.477 42.059 -0.192 0.000 0.952 88 L HN 0.460 nan 8.230 nan 0.000 0.455 89 H N -1.461 117.451 119.070 -0.264 0.000 2.422 89 H HA 0.090 4.614 4.556 -0.053 0.000 0.303 89 H C 0.716 175.709 175.328 -0.560 0.000 1.033 89 H CA 0.951 56.672 56.048 -0.545 0.000 1.335 89 H CB 0.469 29.629 29.762 -1.002 0.000 1.458 89 H HN 0.300 nan 8.280 nan 0.000 0.556 90 Y N -0.062 120.342 120.300 0.173 0.000 2.696 90 Y HA 0.469 4.987 4.550 -0.054 0.000 0.260 90 Y C 1.032 176.984 175.900 0.087 0.000 1.165 90 Y CA 0.039 58.206 58.100 0.111 0.000 1.189 90 Y CB 0.764 39.279 38.460 0.092 0.000 1.180 90 Y HN 0.124 nan 8.280 nan 0.000 0.538 91 A N 0.123 123.031 122.820 0.148 0.000 2.704 91 A HA -0.213 4.075 4.320 -0.054 0.000 0.299 91 A C 0.065 177.725 177.584 0.126 0.000 1.507 91 A CA 0.715 52.829 52.037 0.128 0.000 0.776 91 A CB -2.310 16.771 19.000 0.134 0.000 1.027 91 A HN 0.224 nan 8.150 nan 0.000 0.475 92 V N 1.278 121.267 119.914 0.126 0.000 2.302 92 V HA 0.435 4.523 4.120 -0.054 0.000 0.244 92 V C 0.501 176.629 176.094 0.056 0.000 1.160 92 V CA 1.107 63.455 62.300 0.080 0.000 1.127 92 V CB -0.706 31.168 31.823 0.086 0.000 1.253 92 V HN 0.858 nan 8.190 nan 0.000 0.496 93 E N 4.765 125.000 120.200 0.058 0.000 2.401 93 E HA 0.740 5.058 4.350 -0.054 0.000 0.280 93 E C -1.569 175.090 176.600 0.099 0.000 1.039 93 E CA -1.169 55.280 56.400 0.082 0.000 0.814 93 E CB 2.383 32.162 29.700 0.131 0.000 1.275 93 E HN 0.280 nan 8.360 nan 0.000 0.448 94 L N -1.156 120.144 121.223 0.128 0.000 2.671 94 L HA 0.886 5.193 4.340 -0.054 0.000 0.259 94 L C -1.335 175.642 176.870 0.178 0.000 1.021 94 L CA -0.800 54.108 54.840 0.115 0.000 0.871 94 L CB 1.525 43.596 42.059 0.021 0.000 1.472 94 L HN 0.752 nan 8.230 nan 0.000 0.410 95 F N -2.059 117.891 119.950 -0.000 0.000 2.754 95 F HA 0.973 5.471 4.527 -0.049 0.000 0.320 95 F C -0.871 174.914 175.800 -0.025 0.000 1.156 95 F CA -0.533 57.442 58.000 -0.042 0.000 0.950 95 F CB 1.450 40.408 39.000 -0.069 0.000 1.388 95 F HN 0.621 nan 8.300 nan 0.000 0.485 96 E N -0.332 119.951 120.200 0.138 0.000 2.433 96 E HA 0.649 4.966 4.350 -0.054 0.000 0.273 96 E C -1.387 175.310 176.600 0.163 0.000 0.950 96 E CA -0.981 55.439 56.400 0.033 0.000 0.796 96 E CB 2.149 31.830 29.700 -0.032 0.000 1.330 96 E HN 1.055 nan 8.360 nan 0.000 0.455 97 G N 1.592 110.435 108.800 0.072 0.000 2.744 97 G HA2 0.575 4.503 3.960 -0.054 0.000 0.286 97 G HA3 0.575 4.503 3.960 -0.054 0.000 0.286 97 G C -1.098 173.761 174.900 -0.068 0.000 1.497 97 G CA -0.463 44.624 45.100 -0.022 0.000 1.070 97 G HN 0.177 nan 8.290 nan 0.000 0.539 98 L N -1.166 119.910 121.223 -0.245 0.000 2.469 98 L HA 0.788 5.095 4.340 -0.054 0.000 0.256 98 L C -1.067 175.730 176.870 -0.121 0.000 1.006 98 L CA -1.405 53.394 54.840 -0.069 0.000 0.832 98 L CB 1.379 43.425 42.059 -0.021 0.000 1.421 98 L HN 0.429 nan 8.230 nan 0.000 0.410 99 K N 0.771 121.169 120.400 -0.003 0.000 2.350 99 K HA 0.928 5.216 4.320 -0.054 0.000 0.241 99 K C -0.891 175.584 176.600 -0.208 0.000 0.994 99 K CA -0.677 55.497 56.287 -0.187 0.000 0.839 99 K CB 2.583 34.807 32.500 -0.461 0.000 1.244 99 K HN 0.912 nan 8.250 nan 0.000 0.443 100 A N 1.873 124.471 122.820 -0.371 0.000 2.331 100 A HA 0.735 5.023 4.320 -0.054 0.000 0.320 100 A C -1.375 175.968 177.584 -0.402 0.000 1.138 100 A CA -0.572 51.351 52.037 -0.191 0.000 0.790 100 A CB 0.159 19.110 19.000 -0.081 0.000 1.206 100 A HN 0.520 nan 8.150 nan 0.000 0.470 101 F N 0.629 120.530 119.950 -0.082 0.000 2.532 101 F HA 0.573 5.073 4.527 -0.046 0.000 0.321 101 F C 0.642 176.405 175.800 -0.063 0.000 1.089 101 F CA -0.615 57.280 58.000 -0.176 0.000 0.926 101 F CB 2.038 40.704 39.000 -0.557 0.000 1.168 101 F HN 0.629 nan 8.300 nan 0.000 0.459 102 R N 1.843 122.468 120.500 0.209 0.000 2.235 102 R HA 0.457 4.765 4.340 -0.054 0.000 0.338 102 R C 0.289 176.759 176.300 0.283 0.000 1.087 102 R CA -0.331 55.859 56.100 0.150 0.000 0.948 102 R CB 0.113 30.413 30.300 -0.000 0.000 1.099 102 R HN 0.906 nan 8.270 nan 0.000 0.483 103 G N 1.731 110.660 108.800 0.214 0.000 2.559 103 G HA2 -0.021 3.907 3.960 -0.054 0.000 0.235 103 G HA3 -0.021 3.907 3.960 -0.054 0.000 0.235 103 G C 1.145 176.157 174.900 0.188 0.000 1.266 103 G CA -0.102 45.134 45.100 0.227 0.000 0.847 103 G HN 0.638 nan 8.290 nan 0.000 0.583 104 V N -0.746 119.268 119.914 0.166 0.000 3.186 104 V HA -0.062 4.026 4.120 -0.054 0.000 0.270 104 V C 1.390 177.534 176.094 0.082 0.000 1.149 104 V CA 1.968 64.326 62.300 0.096 0.000 1.160 104 V CB -0.545 31.311 31.823 0.056 0.000 0.758 104 V HN 0.674 nan 8.190 nan 0.000 0.516 105 D N -0.751 119.701 120.400 0.087 0.000 2.388 105 D HA 0.089 4.696 4.640 -0.054 0.000 0.221 105 D C 0.960 177.307 176.300 0.078 0.000 1.133 105 D CA 0.078 54.120 54.000 0.071 0.000 0.831 105 D CB -0.840 39.996 40.800 0.061 0.000 0.962 105 D HN 0.517 nan 8.370 nan 0.000 0.502 106 N N 0.108 118.864 118.700 0.094 0.000 2.741 106 N HA -0.211 4.497 4.740 -0.054 0.000 0.251 106 N C -1.136 174.421 175.510 0.078 0.000 1.112 106 N CA 0.828 53.936 53.050 0.097 0.000 0.750 106 N CB -0.945 37.610 38.487 0.113 0.000 1.119 106 N HN 0.375 nan 8.380 nan 0.000 0.561 107 K N 0.541 120.987 120.400 0.078 0.000 2.185 107 K HA 0.406 4.693 4.320 -0.054 0.000 0.269 107 K C 0.088 176.733 176.600 0.074 0.000 0.987 107 K CA -0.694 55.633 56.287 0.068 0.000 0.865 107 K CB 1.312 33.850 32.500 0.063 0.000 1.090 107 K HN 0.167 nan 8.250 nan 0.000 0.450 108 I N 3.955 124.562 120.570 0.062 0.000 2.441 108 I HA 0.176 4.314 4.170 -0.054 0.000 0.287 108 I C 0.378 176.546 176.117 0.084 0.000 1.049 108 I CA -0.133 61.208 61.300 0.068 0.000 1.381 108 I CB 0.591 38.617 38.000 0.043 0.000 1.409 108 I HN 0.411 nan 8.210 nan 0.000 0.523 109 R N 6.141 126.714 120.500 0.122 0.000 2.888 109 R HA 0.764 5.072 4.340 -0.054 0.000 0.266 109 R C -1.263 175.161 176.300 0.208 0.000 1.020 109 R CA -1.046 55.138 56.100 0.140 0.000 0.963 109 R CB 2.206 32.583 30.300 0.129 0.000 1.197 109 R HN 0.465 nan 8.270 nan 0.000 0.481 110 L N 1.309 122.644 121.223 0.187 0.000 2.342 110 L HA 0.509 4.816 4.340 -0.054 0.000 0.271 110 L C -1.056 175.978 176.870 0.273 0.000 1.008 110 L CA -0.865 54.107 54.840 0.219 0.000 0.818 110 L CB 1.619 43.745 42.059 0.112 0.000 1.296 110 L HN 0.454 nan 8.230 nan 0.000 0.427 111 F N 2.995 123.043 119.950 0.162 0.000 2.361 111 F HA 0.271 4.767 4.527 -0.051 0.000 0.364 111 F C 0.580 176.403 175.800 0.039 0.000 1.117 111 F CA -0.359 57.702 58.000 0.101 0.000 1.071 111 F CB 0.606 39.682 39.000 0.127 0.000 1.188 111 F HN 0.530 nan 8.300 nan 0.000 0.464 112 Q N 5.226 124.721 119.800 -0.509 0.000 2.435 112 Q HA -0.206 4.102 4.340 -0.054 0.000 0.286 112 Q C -1.631 174.254 176.000 -0.191 0.000 1.229 112 Q CA 0.810 56.340 55.803 -0.456 0.000 0.884 112 Q CB -1.194 27.091 28.738 -0.755 0.000 1.245 112 Q HN 0.584 nan 8.270 nan 0.000 0.488 113 P HA -0.206 nan 4.420 nan 0.000 0.216 113 P C 0.722 177.995 177.300 -0.046 0.000 1.150 113 P CA 1.508 64.587 63.100 -0.035 0.000 0.843 113 P CB -0.018 31.678 31.700 -0.007 0.000 0.787 114 N N -0.641 118.022 118.700 -0.062 0.000 2.453 114 N HA -0.012 4.695 4.740 -0.054 0.000 0.183 114 N C 1.861 177.333 175.510 -0.064 0.000 1.041 114 N CA 0.482 53.498 53.050 -0.056 0.000 0.900 114 N CB -0.580 37.871 38.487 -0.061 0.000 0.961 114 N HN 0.163 nan 8.380 nan 0.000 0.443 115 L N 0.171 121.340 121.223 -0.089 0.000 2.179 115 L HA -0.033 4.274 4.340 -0.054 0.000 0.208 115 L C 1.700 178.541 176.870 -0.049 0.000 1.096 115 L CA 0.719 55.507 54.840 -0.087 0.000 0.779 115 L CB -0.213 41.764 42.059 -0.137 0.000 0.922 115 L HN 0.311 nan 8.230 nan 0.000 0.443 116 N N -0.226 118.452 118.700 -0.036 0.000 2.171 116 N HA -0.125 4.583 4.740 -0.054 0.000 0.184 116 N C 1.861 177.387 175.510 0.027 0.000 1.021 116 N CA 1.165 54.208 53.050 -0.011 0.000 0.854 116 N CB -0.025 38.455 38.487 -0.013 0.000 0.994 116 N HN 0.248 nan 8.380 nan 0.000 0.426 117 M N 1.381 121.003 119.600 0.035 0.000 2.108 117 M HA -0.117 4.330 4.480 -0.054 0.000 0.261 117 M C 1.241 177.618 176.300 0.128 0.000 1.066 117 M CA 1.309 56.674 55.300 0.108 0.000 1.107 117 M CB -1.050 31.593 32.600 0.071 0.000 1.356 117 M HN 0.044 nan 8.290 nan 0.000 0.406 118 D N -0.492 119.930 120.400 0.037 0.000 2.144 118 D HA -0.132 4.476 4.640 -0.054 0.000 0.200 118 D C 2.162 178.505 176.300 0.072 0.000 0.978 118 D CA 0.990 55.002 54.000 0.020 0.000 0.833 118 D CB -0.243 40.536 40.800 -0.035 0.000 0.961 118 D HN 0.366 nan 8.370 nan 0.000 0.470 119 R N 0.211 120.738 120.500 0.046 0.000 2.062 119 R HA 0.009 4.316 4.340 -0.054 0.000 0.229 119 R C 2.354 178.694 176.300 0.066 0.000 1.128 119 R CA 0.735 56.852 56.100 0.028 0.000 0.960 119 R CB -0.204 30.088 30.300 -0.014 0.000 0.855 119 R HN 0.083 nan 8.270 nan 0.000 0.432 120 M N -0.421 119.249 119.600 0.117 0.000 2.202 120 M HA -0.228 4.220 4.480 -0.054 0.000 0.262 120 M C 1.691 178.184 176.300 0.322 0.000 1.063 120 M CA 1.656 57.074 55.300 0.196 0.000 1.097 120 M CB -0.161 32.577 32.600 0.231 0.000 1.382 120 M HN 0.263 nan 8.290 nan 0.000 0.413 121 Y N 0.691 121.080 120.300 0.148 0.000 2.184 121 Y HA -0.139 4.378 4.550 -0.055 0.000 0.290 121 Y C 2.236 178.097 175.900 -0.065 0.000 1.129 121 Y CA 1.790 59.852 58.100 -0.062 0.000 1.144 121 Y CB -0.121 38.196 38.460 -0.239 0.000 0.995 121 Y HN 0.158 nan 8.280 nan 0.000 0.513 122 R N -0.781 119.780 120.500 0.102 0.000 2.115 122 R HA -0.110 4.197 4.340 -0.054 0.000 0.230 122 R C 2.366 178.629 176.300 -0.063 0.000 1.111 122 R CA 1.388 57.491 56.100 0.004 0.000 0.976 122 R CB -0.318 30.001 30.300 0.030 0.000 0.870 122 R HN 0.234 nan 8.270 nan 0.000 0.445 123 S N 0.708 116.388 115.700 -0.034 0.000 2.387 123 S HA -0.072 4.366 4.470 -0.054 0.000 0.226 123 S C 2.043 176.594 174.600 -0.081 0.000 1.026 123 S CA 1.001 59.169 58.200 -0.054 0.000 0.972 123 S CB -0.026 63.148 63.200 -0.044 0.000 0.814 123 S HN 0.448 nan 8.310 nan 0.000 0.477 124 A N 1.298 124.078 122.820 -0.067 0.000 1.883 124 A HA -0.084 4.204 4.320 -0.054 0.000 0.217 124 A C 2.326 179.769 177.584 -0.236 0.000 1.186 124 A CA 1.659 53.614 52.037 -0.136 0.000 0.624 124 A CB -1.007 17.995 19.000 0.002 0.000 0.822 124 A HN 0.339 nan 8.150 nan 0.000 0.444 125 V N -0.221 119.527 119.914 -0.275 0.000 2.295 125 V HA -0.236 3.852 4.120 -0.054 0.000 0.246 125 V C 2.641 178.638 176.094 -0.161 0.000 1.049 125 V CA 2.385 64.538 62.300 -0.245 0.000 1.024 125 V CB -0.732 30.943 31.823 -0.246 0.000 0.648 125 V HN 0.650 nan 8.190 nan 0.000 0.447 126 R N 0.265 120.687 120.500 -0.130 0.000 2.237 126 R HA 0.014 4.321 4.340 -0.054 0.000 0.219 126 R C 1.790 178.032 176.300 -0.096 0.000 1.080 126 R CA 1.221 57.263 56.100 -0.098 0.000 0.995 126 R CB -0.297 29.952 30.300 -0.084 0.000 0.875 126 R HN 0.497 nan 8.270 nan 0.000 0.462 127 A N -0.678 122.069 122.820 -0.121 0.000 2.267 127 A HA 0.107 4.395 4.320 -0.054 0.000 0.213 127 A C 0.757 178.257 177.584 -0.141 0.000 1.192 127 A CA 0.703 52.669 52.037 -0.119 0.000 0.851 127 A CB -0.132 18.785 19.000 -0.139 0.000 0.881 127 A HN 0.508 nan 8.150 nan 0.000 0.494 128 T N -3.006 111.452 114.554 -0.159 0.000 4.712 128 T HA -0.187 4.130 4.350 -0.054 0.000 0.304 128 T C 0.022 174.580 174.700 -0.236 0.000 1.250 128 T CA 1.118 63.121 62.100 -0.162 0.000 2.371 128 T CB -2.831 65.975 68.868 -0.104 0.000 1.829 128 T HN 0.362 nan 8.240 nan 0.000 0.953 129 L N 1.541 122.560 121.223 -0.340 0.000 2.456 129 L HA 0.539 4.846 4.340 -0.054 0.000 0.257 129 L C -1.343 175.219 176.870 -0.513 0.000 1.162 129 L CA -2.544 51.969 54.840 -0.545 0.000 0.808 129 L CB 0.512 42.018 42.059 -0.922 0.000 1.136 129 L HN 0.100 nan 8.230 nan 0.000 0.466 130 P HA 0.053 nan 4.420 nan 0.000 0.271 130 P C -0.590 176.733 177.300 0.039 0.000 1.216 130 P CA -0.192 62.546 63.100 -0.604 0.000 0.771 130 P CB 0.852 31.523 31.700 -1.717 0.000 0.864 131 V N 1.649 121.565 119.914 0.003 0.000 3.133 131 V HA 0.614 4.701 4.120 -0.054 0.000 0.305 131 V C 0.059 176.361 176.094 0.347 0.000 1.084 131 V CA -0.172 62.109 62.300 -0.032 0.000 1.089 131 V CB -0.297 31.423 31.823 -0.172 0.000 1.073 131 V HN 0.569 nan 8.190 nan 0.000 0.477 132 F N -1.124 118.997 119.950 0.285 0.000 2.662 132 F HA 0.632 5.128 4.527 -0.052 0.000 0.312 132 F C -0.715 175.034 175.800 -0.085 0.000 1.113 132 F CA -1.418 56.548 58.000 -0.058 0.000 0.951 132 F CB 1.263 40.115 39.000 -0.246 0.000 1.344 132 F HN 0.509 nan 8.300 nan 0.000 0.462 133 D N 2.099 122.380 120.400 -0.199 0.000 2.374 133 D HA 0.150 4.758 4.640 -0.054 0.000 0.240 133 D C 0.824 177.086 176.300 -0.064 0.000 1.229 133 D CA 0.196 54.078 54.000 -0.196 0.000 0.895 133 D CB 1.086 41.730 40.800 -0.259 0.000 1.046 133 D HN 0.686 nan 8.370 nan 0.000 0.498 134 K N 2.355 122.725 120.400 -0.050 0.000 2.127 134 K HA -0.247 4.041 4.320 -0.054 0.000 0.212 134 K C 1.461 178.069 176.600 0.014 0.000 1.050 134 K CA 1.600 57.928 56.287 0.068 0.000 0.929 134 K CB 0.184 32.624 32.500 -0.100 0.000 0.715 134 K HN 0.556 nan 8.250 nan 0.000 0.457 135 E N 0.084 120.247 120.200 -0.061 0.000 2.208 135 E HA -0.140 4.178 4.350 -0.054 0.000 0.193 135 E C 1.897 178.464 176.600 -0.055 0.000 0.988 135 E CA 0.593 56.959 56.400 -0.057 0.000 0.828 135 E CB 0.151 29.808 29.700 -0.071 0.000 0.763 135 E HN 0.265 nan 8.360 nan 0.000 0.478 136 E N 0.808 120.949 120.200 -0.099 0.000 2.107 136 E HA -0.107 4.211 4.350 -0.054 0.000 0.191 136 E C 2.152 178.760 176.600 0.014 0.000 0.982 136 E CA 0.371 56.711 56.400 -0.100 0.000 0.809 136 E CB -0.094 29.429 29.700 -0.295 0.000 0.756 136 E HN 0.289 nan 8.360 nan 0.000 0.459 137 L N 0.543 121.774 121.223 0.013 0.000 2.027 137 L HA -0.143 4.164 4.340 -0.054 0.000 0.206 137 L C 2.441 179.309 176.870 -0.004 0.000 1.074 137 L CA 0.795 55.665 54.840 0.051 0.000 0.745 137 L CB -0.203 41.814 42.059 -0.071 0.000 0.898 137 L HN 0.159 nan 8.230 nan 0.000 0.433 138 L N 0.447 121.666 121.223 -0.006 0.000 2.042 138 L HA -0.247 4.061 4.340 -0.054 0.000 0.210 138 L C 2.389 179.250 176.870 -0.013 0.000 1.076 138 L CA 2.027 56.858 54.840 -0.015 0.000 0.749 138 L CB -0.662 41.390 42.059 -0.012 0.000 0.893 138 L HN 0.274 nan 8.230 nan 0.000 0.432 139 E N -0.874 119.321 120.200 -0.009 0.000 2.072 139 E HA -0.189 4.128 4.350 -0.054 0.000 0.191 139 E C 2.225 178.821 176.600 -0.007 0.000 0.985 139 E CA 1.826 58.221 56.400 -0.007 0.000 0.801 139 E CB -0.764 28.931 29.700 -0.008 0.000 0.750 139 E HN 0.598 nan 8.360 nan 0.000 0.452 140 C N 0.090 119.390 119.300 0.000 0.000 2.429 140 C HA -0.027 4.400 4.460 -0.054 0.000 0.277 140 C C 2.660 177.629 174.990 -0.035 0.000 1.262 140 C CA 0.660 59.668 59.018 -0.016 0.000 1.733 140 C CB -1.000 26.729 27.740 -0.019 0.000 2.010 140 C HN 0.481 nan 8.230 nan 0.000 0.483 141 I N 0.415 120.961 120.570 -0.040 0.000 2.226 141 I HA -0.281 3.857 4.170 -0.054 0.000 0.245 141 I C 2.709 178.811 176.117 -0.026 0.000 1.100 141 I CA 1.561 62.834 61.300 -0.044 0.000 1.374 141 I CB -0.681 37.287 38.000 -0.055 0.000 1.057 141 I HN 0.511 nan 8.210 nan 0.000 0.413 142 Q N 0.178 119.968 119.800 -0.017 0.000 2.096 142 Q HA -0.246 4.062 4.340 -0.054 0.000 0.204 142 Q C 2.250 178.247 176.000 -0.004 0.000 0.982 142 Q CA 1.219 57.019 55.803 -0.005 0.000 0.850 142 Q CB -0.168 28.570 28.738 -0.000 0.000 0.901 142 Q HN 0.541 nan 8.270 nan 0.000 0.422 143 Q N 0.426 120.218 119.800 -0.012 0.000 2.119 143 Q HA -0.124 4.184 4.340 -0.054 0.000 0.201 143 Q C 2.188 178.175 176.000 -0.021 0.000 0.972 143 Q CA 0.805 56.598 55.803 -0.017 0.000 0.847 143 Q CB -0.337 28.386 28.738 -0.025 0.000 0.903 143 Q HN 0.294 nan 8.270 nan 0.000 0.433 144 L N 0.119 121.328 121.223 -0.024 0.000 2.056 144 L HA -0.113 4.195 4.340 -0.054 0.000 0.207 144 L C 2.143 179.016 176.870 0.006 0.000 1.078 144 L CA 1.308 56.137 54.840 -0.019 0.000 0.749 144 L CB -0.529 41.517 42.059 -0.020 0.000 0.901 144 L HN -0.073 nan 8.230 nan 0.000 0.433 145 V N -0.053 119.865 119.914 0.007 0.000 2.358 145 V HA -0.293 3.795 4.120 -0.054 0.000 0.246 145 V C 2.648 178.771 176.094 0.048 0.000 1.047 145 V CA 2.075 64.391 62.300 0.026 0.000 1.035 145 V CB -0.749 31.082 31.823 0.014 0.000 0.658 145 V HN 0.527 nan 8.190 nan 0.000 0.452 146 K N -0.170 120.249 120.400 0.032 0.000 2.063 146 K HA -0.240 4.047 4.320 -0.054 0.000 0.208 146 K C 2.153 178.783 176.600 0.051 0.000 1.048 146 K CA 1.834 58.144 56.287 0.038 0.000 0.928 146 K CB -0.280 32.233 32.500 0.021 0.000 0.713 146 K HN 0.333 nan 8.250 nan 0.000 0.442 147 L N 1.326 122.568 121.223 0.030 0.000 2.046 147 L HA -0.141 4.166 4.340 -0.054 0.000 0.208 147 L C 0.994 177.949 176.870 0.142 0.000 1.077 147 L CA 1.975 56.831 54.840 0.026 0.000 0.747 147 L CB -0.241 41.758 42.059 -0.100 0.000 0.896 147 L HN 0.141 nan 8.230 nan 0.000 0.432 148 D N -1.062 119.451 120.400 0.189 0.000 2.358 148 D HA -0.032 4.575 4.640 -0.054 0.000 0.224 148 D C 1.953 178.473 176.300 0.367 0.000 1.123 148 D CA 0.407 54.618 54.000 0.353 0.000 0.833 148 D CB 0.173 41.095 40.800 0.204 0.000 0.946 148 D HN 0.617 nan 8.370 nan 0.000 0.505 149 Q N 0.669 120.594 119.800 0.208 0.000 2.224 149 Q HA -0.248 4.060 4.340 -0.054 0.000 0.213 149 Q C 0.923 177.008 176.000 0.142 0.000 0.998 149 Q CA 1.250 57.140 55.803 0.145 0.000 0.895 149 Q CB -0.244 28.550 28.738 0.093 0.000 0.926 149 Q HN 0.064 nan 8.270 nan 0.000 0.417 150 E N -0.194 120.102 120.200 0.160 0.000 2.463 150 E HA -0.143 4.175 4.350 -0.054 0.000 0.201 150 E C 0.963 177.564 176.600 0.001 0.000 1.045 150 E CA 0.681 57.131 56.400 0.083 0.000 0.872 150 E CB -0.205 29.517 29.700 0.038 0.000 0.797 150 E HN 0.613 nan 8.360 nan 0.000 0.538 151 W N 0.227 121.552 121.300 0.040 0.000 2.737 151 W HA 0.019 4.628 4.660 -0.084 0.000 0.262 151 W C 0.647 177.156 176.519 -0.017 0.000 1.282 151 W CA -0.031 57.329 57.345 0.026 0.000 1.386 151 W CB 0.203 29.679 29.460 0.026 0.000 1.099 151 W HN -0.295 nan 8.180 nan 0.000 0.621 152 V N 5.377 125.370 119.914 0.133 0.000 2.400 152 V HA -0.010 4.077 4.120 -0.054 0.000 0.263 152 V C -1.350 174.685 176.094 -0.099 0.000 1.026 152 V CA -1.408 60.897 62.300 0.009 0.000 1.077 152 V CB -1.061 30.740 31.823 -0.037 0.000 1.054 152 V HN -0.192 nan 8.190 nan 0.000 0.477 153 P HA -0.136 nan 4.420 nan 0.000 0.266 153 P C -0.751 176.491 177.300 -0.097 0.000 1.180 153 P CA 0.384 63.485 63.100 0.001 0.000 0.765 153 P CB 0.370 32.114 31.700 0.073 0.000 0.806 154 Y N 0.834 121.167 120.300 0.055 0.000 2.817 154 Y HA 0.376 4.890 4.550 -0.059 0.000 0.339 154 Y C 1.164 177.088 175.900 0.039 0.000 1.281 154 Y CA 0.336 58.465 58.100 0.049 0.000 1.564 154 Y CB 0.281 38.751 38.460 0.018 0.000 1.628 154 Y HN 0.296 nan 8.280 nan 0.000 0.489 155 S N -0.517 115.256 115.700 0.122 0.000 2.537 155 S HA 0.285 4.723 4.470 -0.054 0.000 0.271 155 S C 0.594 175.192 174.600 -0.002 0.000 1.148 155 S CA -0.331 57.909 58.200 0.066 0.000 0.868 155 S CB 0.922 64.168 63.200 0.077 0.000 1.115 155 S HN 0.440 nan 8.310 nan 0.000 0.461 156 T N -0.193 114.257 114.554 -0.173 0.000 3.086 156 T HA 0.174 4.492 4.350 -0.054 0.000 0.250 156 T C 0.998 175.440 174.700 -0.430 0.000 1.074 156 T CA 0.615 62.345 62.100 -0.616 0.000 0.988 156 T CB -0.217 68.329 68.868 -0.537 0.000 0.988 156 T HN 0.743 nan 8.240 nan 0.000 0.530 157 S N -0.191 115.465 115.700 -0.072 0.000 2.754 157 S HA 0.765 5.202 4.470 -0.054 0.000 0.247 157 S C 0.193 174.886 174.600 0.155 0.000 1.031 157 S CA -0.348 57.885 58.200 0.056 0.000 1.014 157 S CB 0.254 63.460 63.200 0.009 0.000 0.918 157 S HN 0.720 nan 8.310 nan 0.000 0.519 158 A N 1.136 124.088 122.820 0.219 0.000 2.566 158 A HA 0.962 5.249 4.320 -0.054 0.000 0.292 158 A C -0.265 177.453 177.584 0.223 0.000 1.112 158 A CA -0.357 51.795 52.037 0.192 0.000 0.707 158 A CB 1.496 20.571 19.000 0.125 0.000 1.302 158 A HN 1.066 nan 8.150 nan 0.000 0.409 159 S N -0.852 114.900 115.700 0.087 0.000 2.757 159 S HA 0.726 5.163 4.470 -0.054 0.000 0.285 159 S C -1.811 172.746 174.600 -0.071 0.000 1.196 159 S CA -0.562 57.583 58.200 -0.093 0.000 0.856 159 S CB 0.906 63.831 63.200 -0.459 0.000 1.212 159 S HN 1.717 nan 8.310 nan 0.000 0.516 160 L N 1.871 123.002 121.223 -0.154 0.000 2.316 160 L HA 0.581 4.889 4.340 -0.054 0.000 0.280 160 L C -1.269 175.583 176.870 -0.031 0.000 1.006 160 L CA -0.595 54.219 54.840 -0.043 0.000 0.836 160 L CB 0.909 42.957 42.059 -0.019 0.000 1.221 160 L HN 0.800 nan 8.230 nan 0.000 0.418 161 Y N 5.564 125.813 120.300 -0.085 0.000 2.377 161 Y HA 0.491 5.019 4.550 -0.037 0.000 0.330 161 Y C -0.296 175.587 175.900 -0.027 0.000 1.108 161 Y CA -0.095 57.984 58.100 -0.035 0.000 1.308 161 Y CB 0.578 39.033 38.460 -0.007 0.000 1.216 161 Y HN 0.508 nan 8.280 nan 0.000 0.518 162 I N 7.258 127.565 120.570 -0.437 0.000 2.362 162 I HA 0.330 4.467 4.170 -0.054 0.000 0.289 162 I C -0.626 175.222 176.117 -0.450 0.000 0.994 162 I CA -0.961 60.155 61.300 -0.307 0.000 1.158 162 I CB 1.464 39.345 38.000 -0.198 0.000 1.315 162 I HN 0.428 nan 8.210 nan 0.000 0.451 163 R N 8.678 129.055 120.500 -0.204 0.000 2.335 163 R HA 0.491 4.798 4.340 -0.054 0.000 0.302 163 R C -2.883 173.370 176.300 -0.078 0.000 1.147 163 R CA -2.244 53.794 56.100 -0.104 0.000 1.111 163 R CB 0.651 31.013 30.300 0.103 0.000 1.122 163 R HN 0.168 nan 8.270 nan 0.000 0.557 164 P HA 0.298 nan 4.420 nan 0.000 0.280 164 P C -1.148 176.020 177.300 -0.219 0.000 1.244 164 P CA -0.110 62.877 63.100 -0.189 0.000 0.784 164 P CB 1.604 33.201 31.700 -0.171 0.000 0.913 165 T N 2.995 117.249 114.554 -0.499 0.000 2.912 165 T HA 0.531 4.848 4.350 -0.054 0.000 0.299 165 T C -1.341 173.044 174.700 -0.525 0.000 1.052 165 T CA -0.183 61.573 62.100 -0.573 0.000 0.996 165 T CB 0.761 69.005 68.868 -1.039 0.000 1.070 165 T HN 0.049 nan 8.240 nan 0.000 0.465 166 F N 4.509 124.290 119.950 -0.282 0.000 2.496 166 F HA 0.637 5.131 4.527 -0.055 0.000 0.341 166 F C -0.670 175.132 175.800 0.002 0.000 1.134 166 F CA -2.282 55.654 58.000 -0.106 0.000 0.968 166 F CB 0.638 39.622 39.000 -0.027 0.000 1.205 166 F HN 0.551 nan 8.300 nan 0.000 0.436 167 I N 1.751 122.553 120.570 0.387 0.000 2.646 167 I HA 0.864 5.002 4.170 -0.054 0.000 0.299 167 I C 0.128 176.357 176.117 0.186 0.000 1.036 167 I CA -1.077 60.366 61.300 0.238 0.000 1.074 167 I CB 2.083 40.254 38.000 0.284 0.000 1.258 167 I HN 0.602 nan 8.210 nan 0.000 0.430 168 G N 2.155 111.015 108.800 0.101 0.000 2.370 168 G HA2 0.451 4.379 3.960 -0.054 0.000 0.272 168 G HA3 0.451 4.379 3.960 -0.054 0.000 0.272 168 G C 0.389 175.370 174.900 0.134 0.000 1.208 168 G CA -0.200 44.955 45.100 0.093 0.000 0.856 168 G HN 0.870 nan 8.290 nan 0.000 0.500 169 T N -0.812 113.829 114.554 0.145 0.000 3.266 169 T HA 0.214 4.531 4.350 -0.054 0.000 0.278 169 T C 0.372 175.125 174.700 0.087 0.000 1.010 169 T CA -0.524 61.654 62.100 0.131 0.000 0.909 169 T CB 0.393 69.347 68.868 0.143 0.000 1.122 169 T HN 0.477 nan 8.240 nan 0.000 0.536 170 E N 2.992 123.241 120.200 0.082 0.000 2.585 170 E HA 0.089 4.406 4.350 -0.054 0.000 0.252 170 E C -1.829 174.751 176.600 -0.033 0.000 0.981 170 E CA -1.790 54.631 56.400 0.035 0.000 0.943 170 E CB 0.808 30.546 29.700 0.063 0.000 0.923 170 E HN 0.138 nan 8.360 nan 0.000 0.486 171 P HA -0.030 nan 4.420 nan 0.000 0.229 171 P C -0.534 176.601 177.300 -0.275 0.000 1.160 171 P CA 0.632 63.480 63.100 -0.420 0.000 0.777 171 P CB 0.244 31.570 31.700 -0.624 0.000 0.814 172 S N -0.550 115.075 115.700 -0.126 0.000 2.584 172 S HA 0.216 4.653 4.470 -0.054 0.000 0.273 172 S C 0.921 175.509 174.600 -0.020 0.000 1.311 172 S CA -0.543 57.617 58.200 -0.065 0.000 1.034 172 S CB 0.319 63.497 63.200 -0.037 0.000 0.939 172 S HN -0.046 nan 8.310 nan 0.000 0.513 173 L N 1.743 122.956 121.223 -0.017 0.000 2.599 173 L HA 0.229 4.537 4.340 -0.054 0.000 0.230 173 L C 1.574 178.531 176.870 0.145 0.000 1.141 173 L CA -0.054 54.803 54.840 0.027 0.000 0.877 173 L CB -1.174 40.866 42.059 -0.031 0.000 1.009 173 L HN 0.910 nan 8.230 nan 0.000 0.447 174 G N 0.397 109.231 108.800 0.058 0.000 2.441 174 G HA2 0.296 4.223 3.960 -0.054 0.000 0.243 174 G HA3 0.296 4.223 3.960 -0.054 0.000 0.243 174 G C -0.179 174.688 174.900 -0.055 0.000 1.281 174 G CA -0.312 44.787 45.100 -0.002 0.000 0.854 174 G HN -0.085 nan 8.290 nan 0.000 0.560 175 V N 4.907 124.692 119.914 -0.215 0.000 2.352 175 V HA 0.355 4.442 4.120 -0.054 0.000 0.253 175 V C 0.300 176.291 176.094 -0.172 0.000 1.083 175 V CA 0.012 62.088 62.300 -0.373 0.000 0.993 175 V CB -0.464 31.052 31.823 -0.511 0.000 1.111 175 V HN 0.966 nan 8.190 nan 0.000 0.490 176 K N 4.075 124.421 120.400 -0.091 0.000 2.580 176 K HA 0.367 4.655 4.320 -0.054 0.000 0.288 176 K C -0.826 175.765 176.600 -0.015 0.000 1.041 176 K CA -1.092 55.166 56.287 -0.049 0.000 0.855 176 K CB 1.102 33.581 32.500 -0.036 0.000 1.543 176 K HN 0.188 nan 8.250 nan 0.000 0.388 177 K N 2.330 122.722 120.400 -0.013 0.000 2.472 177 K HA 0.119 4.406 4.320 -0.054 0.000 0.280 177 K C -1.849 174.770 176.600 0.032 0.000 1.028 177 K CA -0.990 55.295 56.287 -0.004 0.000 1.045 177 K CB 0.105 32.601 32.500 -0.005 0.000 0.902 177 K HN 0.357 nan 8.250 nan 0.000 0.478 178 P HA -0.020 nan 4.420 nan 0.000 0.271 178 P C -0.042 177.389 177.300 0.218 0.000 1.216 178 P CA -0.044 63.116 63.100 0.100 0.000 0.776 178 P CB 1.098 32.844 31.700 0.077 0.000 0.881 179 T N -1.125 113.537 114.554 0.180 0.000 3.054 179 T HA 0.209 4.526 4.350 -0.054 0.000 0.255 179 T C 0.411 175.134 174.700 0.038 0.000 1.035 179 T CA -0.030 62.143 62.100 0.122 0.000 0.941 179 T CB 0.185 69.039 68.868 -0.023 0.000 1.026 179 T HN 0.416 nan 8.240 nan 0.000 0.533 180 K N 0.440 120.963 120.400 0.205 0.000 2.553 180 K HA 0.686 4.974 4.320 -0.054 0.000 0.250 180 K C -1.951 174.831 176.600 0.303 0.000 0.953 180 K CA -0.625 55.771 56.287 0.182 0.000 0.800 180 K CB 2.067 34.606 32.500 0.065 0.000 1.243 180 K HN 0.235 nan 8.250 nan 0.000 0.435 181 A N 3.124 126.186 122.820 0.402 0.000 2.587 181 A HA 0.728 5.016 4.320 -0.054 0.000 0.293 181 A C -2.218 175.585 177.584 0.366 0.000 1.087 181 A CA -0.728 51.509 52.037 0.334 0.000 0.692 181 A CB 1.642 20.789 19.000 0.246 0.000 1.291 181 A HN 0.537 nan 8.150 nan 0.000 0.407 182 L N 1.055 122.519 121.223 0.402 0.000 2.386 182 L HA 0.844 5.152 4.340 -0.054 0.000 0.271 182 L C -1.623 175.519 176.870 0.453 0.000 0.993 182 L CA -0.665 54.419 54.840 0.406 0.000 0.819 182 L CB 1.759 44.025 42.059 0.345 0.000 1.294 182 L HN 0.760 nan 8.230 nan 0.000 0.414 183 L N 6.175 127.563 121.223 0.275 0.000 2.333 183 L HA 0.811 5.118 4.340 -0.054 0.000 0.280 183 L C -1.298 175.571 176.870 -0.001 0.000 1.004 183 L CA -0.322 54.452 54.840 -0.110 0.000 0.820 183 L CB 1.204 42.952 42.059 -0.518 0.000 1.247 183 L HN 0.587 nan 8.230 nan 0.000 0.416 184 F N 3.508 123.381 119.950 -0.128 0.000 2.662 184 F HA 0.914 5.406 4.527 -0.059 0.000 0.312 184 F C -1.498 174.233 175.800 -0.115 0.000 1.113 184 F CA -1.223 56.707 58.000 -0.116 0.000 0.951 184 F CB 1.489 40.449 39.000 -0.066 0.000 1.344 184 F HN 0.156 nan 8.300 nan 0.000 0.462 185 V N 2.647 122.632 119.914 0.120 0.000 2.638 185 V HA 0.557 4.644 4.120 -0.054 0.000 0.306 185 V C -0.602 175.549 176.094 0.095 0.000 1.052 185 V CA -0.722 61.591 62.300 0.021 0.000 0.885 185 V CB 1.723 33.507 31.823 -0.064 0.000 0.999 185 V HN 0.794 nan 8.190 nan 0.000 0.424 186 L N 4.780 126.058 121.223 0.093 0.000 2.334 186 L HA 0.681 4.989 4.340 -0.054 0.000 0.273 186 L C -0.914 176.004 176.870 0.079 0.000 1.013 186 L CA -0.693 54.205 54.840 0.096 0.000 0.816 186 L CB 2.065 44.210 42.059 0.142 0.000 1.278 186 L HN 0.385 nan 8.230 nan 0.000 0.431 187 L N 1.715 122.977 121.223 0.066 0.000 2.356 187 L HA 0.546 4.854 4.340 -0.054 0.000 0.277 187 L C -0.369 176.504 176.870 0.006 0.000 0.996 187 L CA -0.278 54.565 54.840 0.005 0.000 0.822 187 L CB 1.937 43.948 42.059 -0.079 0.000 1.256 187 L HN 0.559 nan 8.230 nan 0.000 0.413 188 S N 4.758 120.451 115.700 -0.013 0.000 2.736 188 S HA 0.523 4.961 4.470 -0.054 0.000 0.285 188 S C -2.754 171.792 174.600 -0.091 0.000 1.163 188 S CA -1.239 56.857 58.200 -0.174 0.000 1.025 188 S CB 1.842 64.811 63.200 -0.385 0.000 1.030 188 S HN 0.312 nan 8.310 nan 0.000 0.486 189 P HA 0.233 nan 4.420 nan 0.000 0.271 189 P C -0.250 177.040 177.300 -0.018 0.000 1.233 189 P CA -0.173 62.951 63.100 0.040 0.000 0.764 189 P CB 0.782 32.579 31.700 0.161 0.000 0.825 190 V N 0.946 120.875 119.914 0.024 0.000 3.001 190 V HA 0.898 4.986 4.120 -0.054 0.000 0.314 190 V C 0.445 176.602 176.094 0.106 0.000 1.099 190 V CA -0.296 62.035 62.300 0.052 0.000 0.989 190 V CB 1.648 33.551 31.823 0.133 0.000 1.040 190 V HN 0.578 nan 8.190 nan 0.000 0.434 191 G N 1.353 110.224 108.800 0.119 0.000 2.583 191 G HA2 0.588 4.515 3.960 -0.054 0.000 0.214 191 G HA3 0.588 4.515 3.960 -0.054 0.000 0.214 191 G C -2.271 172.726 174.900 0.161 0.000 2.072 191 G CA -0.062 45.113 45.100 0.125 0.000 0.745 191 G HN 0.770 nan 8.290 nan 0.000 0.762 192 P HA 0.307 nan 4.420 nan 0.000 0.292 192 P C -0.612 176.789 177.300 0.168 0.000 1.300 192 P CA -0.715 62.493 63.100 0.181 0.000 0.900 192 P CB 2.641 34.444 31.700 0.171 0.000 1.139 193 Y N 1.552 121.849 120.300 -0.006 0.000 2.184 193 Y HA 0.003 4.534 4.550 -0.033 0.000 0.290 193 Y C 0.710 176.454 175.900 -0.260 0.000 1.129 193 Y CA 1.268 59.183 58.100 -0.308 0.000 1.144 193 Y CB -0.409 37.711 38.460 -0.567 0.000 0.995 193 Y HN 0.134 nan 8.280 nan 0.000 0.513 200 N N 4.882 123.731 118.700 0.249 0.000 2.707 200 N HA 0.387 5.095 4.740 -0.054 0.000 0.235 200 N C -2.676 172.827 175.510 -0.011 0.000 1.028 200 N CA -1.639 51.467 53.050 0.094 0.000 0.906 200 N CB 1.305 39.839 38.487 0.078 0.000 1.131 200 N HN 0.137 nan 8.380 nan 0.000 0.509 201 P HA 0.001 nan 4.420 nan 0.000 0.269 201 P C -0.426 176.793 177.300 -0.135 0.000 1.215 201 P CA -0.161 62.879 63.100 -0.099 0.000 0.780 201 P CB 1.258 32.924 31.700 -0.057 0.000 0.898 202 V N -1.222 118.586 119.914 -0.177 0.000 3.001 202 V HA 0.752 4.839 4.120 -0.054 0.000 0.314 202 V C -0.302 175.727 176.094 -0.109 0.000 1.099 202 V CA -0.932 61.255 62.300 -0.189 0.000 0.989 202 V CB 1.736 33.346 31.823 -0.355 0.000 1.040 202 V HN 0.701 nan 8.190 nan 0.000 0.434 203 S N 3.632 119.296 115.700 -0.060 0.000 2.525 203 S HA 0.839 5.276 4.470 -0.054 0.000 0.290 203 S C -0.602 174.005 174.600 0.011 0.000 1.152 203 S CA -0.812 57.378 58.200 -0.017 0.000 1.072 203 S CB 1.230 64.445 63.200 0.024 0.000 1.027 203 S HN 0.856 nan 8.310 nan 0.000 0.500 204 L N 1.429 122.660 121.223 0.012 0.000 2.334 204 L HA 0.553 4.861 4.340 -0.054 0.000 0.273 204 L C -1.121 175.801 176.870 0.088 0.000 1.013 204 L CA -0.753 54.106 54.840 0.032 0.000 0.816 204 L CB 1.391 43.431 42.059 -0.032 0.000 1.278 204 L HN 0.783 nan 8.230 nan 0.000 0.431 205 W N 2.493 123.744 121.300 -0.081 0.000 2.294 205 W HA 0.619 5.246 4.660 -0.054 0.000 0.314 205 W C -0.349 176.120 176.519 -0.084 0.000 1.044 205 W CA -0.486 56.823 57.345 -0.061 0.000 1.284 205 W CB 1.443 30.869 29.460 -0.057 0.000 1.231 205 W HN 0.466 nan 8.180 nan 0.000 0.419 206 A N 5.367 127.957 122.820 -0.383 0.000 2.253 206 A HA 0.446 4.734 4.320 -0.054 0.000 0.316 206 A C -0.841 176.509 177.584 -0.390 0.000 1.327 206 A CA -0.502 51.372 52.037 -0.272 0.000 0.917 206 A CB 0.361 19.267 19.000 -0.156 0.000 1.162 206 A HN 0.513 nan 8.150 nan 0.000 0.535 207 N N 3.989 122.549 118.700 -0.233 0.000 2.549 207 N HA 0.338 5.045 4.740 -0.054 0.000 0.281 207 N C -2.231 173.288 175.510 0.014 0.000 1.084 207 N CA -1.889 51.054 53.050 -0.178 0.000 0.862 207 N CB 2.216 40.693 38.487 -0.017 0.000 1.333 207 N HN 0.254 nan 8.380 nan 0.000 0.523 208 P HA -0.105 nan 4.420 nan 0.000 0.236 208 P C 0.758 178.084 177.300 0.043 0.000 1.172 208 P CA 0.653 63.783 63.100 0.050 0.000 0.759 208 P CB 0.497 32.194 31.700 -0.004 0.000 0.843 209 K N -0.646 119.715 120.400 -0.065 0.000 2.365 209 K HA -0.068 4.219 4.320 -0.054 0.000 0.199 209 K C -0.071 176.329 176.600 -0.332 0.000 1.045 209 K CA 0.510 56.648 56.287 -0.247 0.000 0.962 209 K CB -0.070 32.173 32.500 -0.428 0.000 0.759 209 K HN 0.170 nan 8.250 nan 0.000 0.469 210 Y N -0.334 120.123 120.300 0.261 0.000 2.393 210 Y HA 0.377 4.896 4.550 -0.052 0.000 0.341 210 Y C -0.585 175.606 175.900 0.484 0.000 0.988 210 Y CA -1.276 57.045 58.100 0.369 0.000 1.078 210 Y CB 2.109 40.852 38.460 0.471 0.000 1.203 210 Y HN -0.386 nan 8.280 nan 0.000 0.453 211 V N 4.077 124.341 119.914 0.582 0.000 2.540 211 V HA 0.367 4.455 4.120 -0.054 0.000 0.302 211 V C 0.598 176.889 176.094 0.328 0.000 1.035 211 V CA -0.838 61.769 62.300 0.512 0.000 0.873 211 V CB 1.736 33.829 31.823 0.450 0.000 0.992 211 V HN 0.896 nan 8.190 nan 0.000 0.428 212 R N 2.892 123.387 120.500 -0.008 0.000 2.062 212 R HA 0.379 4.687 4.340 -0.054 0.000 0.226 212 R C 0.541 176.670 176.300 -0.285 0.000 1.125 212 R CA 1.319 57.083 56.100 -0.560 0.000 0.966 212 R CB 0.285 29.796 30.300 -1.314 0.000 0.861 212 R HN 0.835 nan 8.270 nan 0.000 0.433 213 A N -0.501 122.202 122.820 -0.194 0.000 2.587 213 A HA 0.534 4.822 4.320 -0.054 0.000 0.293 213 A C -2.018 175.455 177.584 -0.185 0.000 1.087 213 A CA -0.810 50.973 52.037 -0.423 0.000 0.692 213 A CB 0.714 19.391 19.000 -0.537 0.000 1.291 213 A HN 0.404 nan 8.150 nan 0.000 0.407 214 W N 0.619 121.843 121.300 -0.126 0.000 3.031 214 W HA 0.724 5.352 4.660 -0.054 0.000 0.337 214 W C -0.607 175.878 176.519 -0.056 0.000 1.187 214 W CA -1.053 56.264 57.345 -0.047 0.000 1.166 214 W CB 0.865 30.429 29.460 0.173 0.000 1.437 214 W HN 0.503 nan 8.180 nan 0.000 0.551 215 K N 1.571 122.095 120.400 0.208 0.000 2.484 215 K HA 0.306 4.594 4.320 -0.054 0.000 0.280 215 K C 0.957 177.664 176.600 0.179 0.000 1.013 215 K CA 1.436 57.799 56.287 0.126 0.000 1.029 215 K CB 0.300 32.918 32.500 0.196 0.000 0.902 215 K HN 1.203 nan 8.250 nan 0.000 0.481 216 G N 1.839 110.674 108.800 0.057 0.000 2.176 216 G HA2 -0.229 3.699 3.960 -0.054 0.000 0.253 216 G HA3 -0.229 3.699 3.960 -0.054 0.000 0.253 216 G C 0.524 175.434 174.900 0.016 0.000 0.979 216 G CA 0.099 45.248 45.100 0.081 0.000 0.641 216 G HN 0.867 nan 8.290 nan 0.000 0.530 217 G N -1.516 107.152 108.800 -0.221 0.000 2.583 217 G HA2 0.543 4.471 3.960 -0.054 0.000 0.280 217 G HA3 0.543 4.471 3.960 -0.054 0.000 0.280 217 G C 0.692 175.365 174.900 -0.378 0.000 1.376 217 G CA 0.909 45.684 45.100 -0.542 0.000 1.043 217 G HN 0.831 nan 8.290 nan 0.000 0.538 218 T N -1.422 112.870 114.554 -0.436 0.000 3.215 218 T HA 0.276 4.593 4.350 -0.054 0.000 0.271 218 T C 1.894 176.409 174.700 -0.308 0.000 1.012 218 T CA 0.835 62.766 62.100 -0.282 0.000 0.899 218 T CB -0.585 68.168 68.868 -0.192 0.000 1.089 218 T HN 0.598 nan 8.240 nan 0.000 0.552 219 G N 1.634 110.184 108.800 -0.416 0.000 2.498 219 G HA2 -0.148 3.780 3.960 -0.054 0.000 0.219 219 G HA3 -0.148 3.780 3.960 -0.054 0.000 0.219 219 G C 0.985 175.729 174.900 -0.260 0.000 1.119 219 G CA 0.939 45.809 45.100 -0.384 0.000 0.766 219 G HN 0.693 nan 8.290 nan 0.000 0.552 220 D N -0.703 119.571 120.400 -0.210 0.000 2.336 220 D HA 0.156 4.763 4.640 -0.054 0.000 0.228 220 D C 0.292 176.521 176.300 -0.119 0.000 1.120 220 D CA -0.531 53.380 54.000 -0.149 0.000 0.839 220 D CB -0.686 40.037 40.800 -0.129 0.000 0.932 220 D HN 0.105 nan 8.370 nan 0.000 0.509 221 C N -0.214 119.011 119.300 -0.125 0.000 2.802 221 C HA 0.416 4.843 4.460 -0.054 0.000 0.307 221 C C 0.533 175.474 174.990 -0.082 0.000 1.222 221 C CA -1.065 57.891 59.018 -0.103 0.000 1.580 221 C CB 2.135 29.817 27.740 -0.098 0.000 2.119 221 C HN 0.076 nan 8.230 nan 0.000 0.479 222 K N 1.556 121.860 120.400 -0.160 0.000 3.192 222 K HA 0.283 4.570 4.320 -0.054 0.000 0.269 222 K C -0.286 176.177 176.600 -0.229 0.000 1.270 222 K CA 0.234 56.325 56.287 -0.326 0.000 1.249 222 K CB -0.131 31.834 32.500 -0.892 0.000 1.528 222 K HN 0.596 nan 8.250 nan 0.000 0.360 223 M N -0.393 119.244 119.600 0.062 0.000 2.188 223 M HA 0.119 4.566 4.480 -0.054 0.000 0.357 223 M C 1.637 178.145 176.300 0.345 0.000 1.204 223 M CA -0.235 55.143 55.300 0.130 0.000 1.095 223 M CB 1.453 34.083 32.600 0.049 0.000 1.604 223 M HN 0.372 nan 8.290 nan 0.000 0.464 224 G N 2.221 111.226 108.800 0.342 0.000 2.547 224 G HA2 -0.266 3.662 3.960 -0.054 0.000 0.221 224 G HA3 -0.266 3.662 3.960 -0.054 0.000 0.221 224 G C 1.318 176.433 174.900 0.357 0.000 1.140 224 G CA 1.270 46.595 45.100 0.376 0.000 0.760 224 G HN 0.998 nan 8.290 nan 0.000 0.583 225 G N 0.412 109.346 108.800 0.223 0.000 2.501 225 G HA2 -0.195 3.732 3.960 -0.054 0.000 0.220 225 G HA3 -0.195 3.732 3.960 -0.054 0.000 0.220 225 G C 1.548 176.503 174.900 0.092 0.000 1.114 225 G CA 0.922 46.114 45.100 0.153 0.000 0.757 225 G HN 0.465 nan 8.290 nan 0.000 0.559 226 N N -0.627 118.104 118.700 0.051 0.000 2.422 226 N HA 0.045 4.753 4.740 -0.054 0.000 0.181 226 N C 0.991 176.205 175.510 -0.492 0.000 1.080 226 N CA 0.483 53.359 53.050 -0.289 0.000 0.893 226 N CB 0.030 38.213 38.487 -0.507 0.000 0.973 226 N HN 0.479 nan 8.380 nan 0.000 0.456 227 Y N -0.320 120.016 120.300 0.060 0.000 2.558 227 Y HA 0.328 4.847 4.550 -0.052 0.000 0.273 227 Y C 2.444 178.395 175.900 0.085 0.000 1.100 227 Y CA 0.078 58.223 58.100 0.075 0.000 1.276 227 Y CB -0.602 37.924 38.460 0.111 0.000 1.196 227 Y HN -0.054 nan 8.280 nan 0.000 0.527 228 G N -0.458 108.477 108.800 0.224 0.000 2.432 228 G HA2 -0.203 3.724 3.960 -0.054 0.000 0.219 228 G HA3 -0.203 3.724 3.960 -0.054 0.000 0.219 228 G C 1.605 176.591 174.900 0.144 0.000 1.135 228 G CA 1.342 46.541 45.100 0.166 0.000 0.767 228 G HN 0.339 nan 8.290 nan 0.000 0.550 229 S N 0.486 116.259 115.700 0.122 0.000 2.522 229 S HA -0.031 4.407 4.470 -0.054 0.000 0.227 229 S C 2.458 177.147 174.600 0.148 0.000 0.986 229 S CA 1.091 59.368 58.200 0.129 0.000 0.929 229 S CB 0.035 63.314 63.200 0.131 0.000 0.769 229 S HN 0.616 nan 8.310 nan 0.000 0.529 230 S N 1.150 116.934 115.700 0.140 0.000 2.503 230 S HA 0.225 4.662 4.470 -0.054 0.000 0.215 230 S C 1.640 176.407 174.600 0.278 0.000 1.003 230 S CA -0.146 58.204 58.200 0.250 0.000 0.910 230 S CB -0.483 62.831 63.200 0.191 0.000 0.790 230 S HN 0.383 nan 8.310 nan 0.000 0.514 231 L N 0.038 121.383 121.223 0.202 0.000 2.081 231 L HA -0.093 4.215 4.340 -0.054 0.000 0.212 231 L C 2.392 179.316 176.870 0.090 0.000 1.080 231 L CA 1.872 56.800 54.840 0.147 0.000 0.754 231 L CB -0.683 41.452 42.059 0.127 0.000 0.893 231 L HN 0.329 nan 8.230 nan 0.000 0.433 232 F N 0.517 120.448 119.950 -0.032 0.000 2.171 232 F HA -0.233 4.262 4.527 -0.053 0.000 0.300 232 F C 2.417 178.066 175.800 -0.251 0.000 1.090 232 F CA 1.386 59.311 58.000 -0.125 0.000 1.293 232 F CB -0.090 38.825 39.000 -0.142 0.000 1.013 232 F HN 0.004 nan 8.300 nan 0.000 0.486 233 A N -0.618 122.128 122.820 -0.122 0.000 1.930 233 A HA -0.165 4.122 4.320 -0.054 0.000 0.215 233 A C 2.003 179.502 177.584 -0.140 0.000 1.176 233 A CA 1.355 53.247 52.037 -0.241 0.000 0.632 233 A CB -0.773 18.156 19.000 -0.119 0.000 0.819 233 A HN 0.479 nan 8.150 nan 0.000 0.445 234 Q N -0.047 119.738 119.800 -0.025 0.000 2.050 234 Q HA -0.171 4.137 4.340 -0.054 0.000 0.202 234 Q C 1.952 177.879 176.000 -0.122 0.000 0.980 234 Q CA 2.564 58.362 55.803 -0.010 0.000 0.840 234 Q CB -1.135 27.656 28.738 0.089 0.000 0.898 234 Q HN 0.570 nan 8.270 nan 0.000 0.424 235 C N 0.733 119.919 119.300 -0.189 0.000 2.429 235 C HA -0.108 4.320 4.460 -0.054 0.000 0.277 235 C C 2.526 177.298 174.990 -0.364 0.000 1.262 235 C CA 1.154 60.015 59.018 -0.262 0.000 1.733 235 C CB -0.990 26.554 27.740 -0.326 0.000 2.010 235 C HN 0.759 nan 8.230 nan 0.000 0.483 236 E N 0.742 120.660 120.200 -0.471 0.000 2.204 236 E HA -0.145 4.172 4.350 -0.054 0.000 0.195 236 E C 2.072 178.194 176.600 -0.798 0.000 0.990 236 E CA 1.158 57.203 56.400 -0.592 0.000 0.821 236 E CB -0.080 29.302 29.700 -0.529 0.000 0.750 236 E HN 0.628 nan 8.360 nan 0.000 0.477 237 A N 0.298 122.782 122.820 -0.558 0.000 1.872 237 A HA -0.063 4.224 4.320 -0.054 0.000 0.214 237 A C 2.365 179.752 177.584 -0.329 0.000 1.187 237 A CA 1.013 52.757 52.037 -0.488 0.000 0.614 237 A CB -0.558 18.382 19.000 -0.100 0.000 0.826 237 A HN 0.205 nan 8.150 nan 0.000 0.442 238 V N 2.033 121.817 119.914 -0.217 0.000 2.287 238 V HA -0.277 3.810 4.120 -0.054 0.000 0.248 238 V C 2.068 178.066 176.094 -0.159 0.000 1.053 238 V CA 2.478 64.697 62.300 -0.135 0.000 1.027 238 V CB -1.044 30.723 31.823 -0.094 0.000 0.646 238 V HN 0.889 nan 8.190 nan 0.000 0.447 239 D N -1.142 119.128 120.400 -0.217 0.000 2.378 239 D HA -0.102 4.505 4.640 -0.054 0.000 0.227 239 D C 1.324 177.511 176.300 -0.188 0.000 1.012 239 D CA 0.481 54.372 54.000 -0.181 0.000 0.905 239 D CB -0.465 40.225 40.800 -0.182 0.000 0.895 239 D HN 0.336 nan 8.370 nan 0.000 0.532 240 N N -0.479 118.062 118.700 -0.265 0.000 2.204 240 N HA 0.179 4.887 4.740 -0.054 0.000 0.219 240 N C 1.096 176.584 175.510 -0.036 0.000 1.151 240 N CA 0.598 53.530 53.050 -0.197 0.000 0.867 240 N CB 1.239 39.431 38.487 -0.492 0.000 1.043 240 N HN 0.382 nan 8.380 nan 0.000 0.516 241 G N 0.183 108.957 108.800 -0.042 0.000 2.176 241 G HA2 -0.244 3.684 3.960 -0.054 0.000 0.232 241 G HA3 -0.244 3.684 3.960 -0.054 0.000 0.232 241 G C 0.329 175.253 174.900 0.040 0.000 0.986 241 G CA 0.170 45.281 45.100 0.017 0.000 0.643 241 G HN 0.364 nan 8.290 nan 0.000 0.522 242 C N -0.519 118.803 119.300 0.037 0.000 2.380 242 C HA 0.734 5.161 4.460 -0.054 0.000 0.393 242 C C 1.470 176.489 174.990 0.049 0.000 1.284 242 C CA -0.004 59.056 59.018 0.069 0.000 2.033 242 C CB 1.522 29.355 27.740 0.155 0.000 2.165 242 C HN 0.564 nan 8.230 nan 0.000 0.540 243 Q N -0.540 119.302 119.800 0.071 0.000 2.214 243 Q HA 0.281 4.589 4.340 -0.054 0.000 0.229 243 Q C -0.060 176.083 176.000 0.238 0.000 0.835 243 Q CA 0.403 56.288 55.803 0.137 0.000 0.953 243 Q CB 0.576 29.368 28.738 0.090 0.000 1.131 243 Q HN 0.537 nan 8.270 nan 0.000 0.501 244 Q N -0.442 119.455 119.800 0.162 0.000 2.575 244 Q HA 0.400 4.708 4.340 -0.054 0.000 0.290 244 Q C -1.324 174.718 176.000 0.070 0.000 0.963 244 Q CA -0.577 55.333 55.803 0.179 0.000 0.783 244 Q CB 2.489 31.380 28.738 0.254 0.000 1.467 244 Q HN -0.033 nan 8.270 nan 0.000 0.402 245 V N 1.778 121.674 119.914 -0.029 0.000 2.481 245 V HA 0.358 4.445 4.120 -0.054 0.000 0.286 245 V C -0.206 175.643 176.094 -0.409 0.000 1.042 245 V CA -0.722 61.398 62.300 -0.300 0.000 0.928 245 V CB 1.335 32.690 31.823 -0.780 0.000 0.986 245 V HN 0.579 nan 8.190 nan 0.000 0.462 246 L N 5.355 126.378 121.223 -0.333 0.000 2.259 246 L HA 0.493 4.800 4.340 -0.054 0.000 0.288 246 L C -0.834 175.879 176.870 -0.262 0.000 1.051 246 L CA -0.266 54.442 54.840 -0.219 0.000 0.824 246 L CB 0.445 42.419 42.059 -0.142 0.000 1.206 246 L HN 0.637 nan 8.230 nan 0.000 0.429 247 W N 6.681 128.033 121.300 0.086 0.000 2.419 247 W HA 0.428 5.053 4.660 -0.058 0.000 0.312 247 W C -0.415 176.171 176.519 0.112 0.000 1.323 247 W CA -0.364 57.050 57.345 0.114 0.000 1.293 247 W CB 0.373 29.891 29.460 0.097 0.000 1.324 247 W HN 0.339 nan 8.180 nan 0.000 0.512 248 L N 4.134 125.576 121.223 0.366 0.000 2.334 248 L HA 0.556 4.864 4.340 -0.054 0.000 0.275 248 L C -0.772 176.348 176.870 0.415 0.000 1.036 248 L CA -1.386 53.634 54.840 0.300 0.000 0.807 248 L CB 1.098 43.273 42.059 0.194 0.000 1.231 248 L HN 0.326 nan 8.230 nan 0.000 0.438 249 Y N 1.009 121.431 120.300 0.204 0.000 2.504 249 Y HA 0.646 5.164 4.550 -0.054 0.000 0.344 249 Y C 0.242 176.213 175.900 0.118 0.000 1.023 249 Y CA 0.041 58.246 58.100 0.174 0.000 1.020 249 Y CB 2.067 40.620 38.460 0.154 0.000 1.282 249 Y HN 0.779 nan 8.280 nan 0.000 0.454 250 G N 3.935 112.392 108.800 -0.572 0.000 2.829 250 G HA2 -0.264 3.663 3.960 -0.054 0.000 0.628 250 G HA3 -0.264 3.663 3.960 -0.054 0.000 0.628 250 G C 0.519 175.265 174.900 -0.257 0.000 1.412 250 G CA 0.165 44.980 45.100 -0.474 0.000 0.864 250 G HN 0.991 nan 8.290 nan 0.000 0.544 251 E N -0.325 119.717 120.200 -0.264 0.000 2.118 251 E HA -0.201 4.116 4.350 -0.054 0.000 0.195 251 E C 1.800 178.151 176.600 -0.416 0.000 0.992 251 E CA 1.912 58.144 56.400 -0.280 0.000 0.804 251 E CB -0.101 29.480 29.700 -0.199 0.000 0.741 251 E HN 0.582 nan 8.360 nan 0.000 0.458 252 D N -0.913 119.313 120.400 -0.290 0.000 2.319 252 D HA -0.087 4.521 4.640 -0.054 0.000 0.230 252 D C -0.422 175.800 176.300 -0.131 0.000 1.094 252 D CA -0.029 53.829 54.000 -0.238 0.000 0.856 252 D CB -0.366 40.363 40.800 -0.119 0.000 0.915 252 D HN 0.195 nan 8.370 nan 0.000 0.517 253 H N 0.071 119.144 119.070 0.005 0.000 2.677 253 H HA -0.168 4.356 4.556 -0.054 0.000 0.321 253 H C -0.442 174.911 175.328 0.041 0.000 1.171 253 H CA 0.569 56.640 56.048 0.039 0.000 1.139 253 H CB -2.504 27.297 29.762 0.064 0.000 1.515 253 H HN 0.509 nan 8.280 nan 0.000 0.423 254 Q N 0.232 120.129 119.800 0.162 0.000 2.395 254 Q HA 0.298 4.605 4.340 -0.054 0.000 0.271 254 Q C 1.046 177.139 176.000 0.155 0.000 1.026 254 Q CA 0.147 56.045 55.803 0.158 0.000 0.900 254 Q CB 1.038 29.905 28.738 0.215 0.000 1.266 254 Q HN 0.405 nan 8.270 nan 0.000 0.430 255 I N 2.129 122.749 120.570 0.083 0.000 2.304 255 I HA 0.038 4.176 4.170 -0.054 0.000 0.291 255 I C 1.254 177.404 176.117 0.055 0.000 1.018 255 I CA -0.038 61.284 61.300 0.037 0.000 1.260 255 I CB 1.196 39.157 38.000 -0.064 0.000 1.390 255 I HN 0.861 nan 8.210 nan 0.000 0.475 256 T N 2.116 116.735 114.554 0.108 0.000 3.044 256 T HA 0.282 4.599 4.350 -0.054 0.000 0.237 256 T C 0.545 175.273 174.700 0.046 0.000 1.001 256 T CA 0.061 62.206 62.100 0.076 0.000 1.160 256 T CB 0.373 69.301 68.868 0.099 0.000 0.889 256 T HN 0.529 nan 8.240 nan 0.000 0.442 257 E N 0.292 120.580 120.200 0.147 0.000 2.390 257 E HA 0.545 4.863 4.350 -0.054 0.000 0.277 257 E C -1.777 174.952 176.600 0.216 0.000 0.939 257 E CA -0.945 55.546 56.400 0.152 0.000 0.769 257 E CB 3.037 32.835 29.700 0.163 0.000 1.251 257 E HN 0.012 nan 8.360 nan 0.000 0.450 258 V N 2.786 122.790 119.914 0.149 0.000 2.339 258 V HA 0.342 4.429 4.120 -0.054 0.000 0.261 258 V C 0.984 177.212 176.094 0.223 0.000 1.058 258 V CA 0.863 63.243 62.300 0.133 0.000 0.897 258 V CB -0.336 31.541 31.823 0.089 0.000 1.052 258 V HN 0.990 nan 8.190 nan 0.000 0.480 259 G N 5.534 114.497 108.800 0.271 0.000 2.611 259 G HA2 -0.317 3.610 3.960 -0.054 0.000 0.301 259 G HA3 -0.317 3.610 3.960 -0.054 0.000 0.301 259 G C 0.581 175.752 174.900 0.453 0.000 1.233 259 G CA 0.373 45.703 45.100 0.385 0.000 0.993 259 G HN 1.276 nan 8.290 nan 0.000 0.553 260 T N -1.665 113.066 114.554 0.295 0.000 3.221 260 T HA 0.709 5.026 4.350 -0.054 0.000 0.246 260 T C 0.262 175.039 174.700 0.129 0.000 0.952 260 T CA 0.225 62.452 62.100 0.212 0.000 0.994 260 T CB -0.273 68.754 68.868 0.264 0.000 1.127 260 T HN 0.570 nan 8.240 nan 0.000 0.549 261 M N 1.518 121.202 119.600 0.139 0.000 2.501 261 M HA 0.424 4.872 4.480 -0.054 0.000 0.293 261 M C -0.636 175.730 176.300 0.110 0.000 1.192 261 M CA -0.914 54.453 55.300 0.111 0.000 0.886 261 M CB 2.104 34.777 32.600 0.122 0.000 1.710 261 M HN 0.050 nan 8.290 nan 0.000 0.457 262 N N 2.010 120.772 118.700 0.103 0.000 2.479 262 N HA 0.192 4.900 4.740 -0.054 0.000 0.257 262 N C -1.182 174.347 175.510 0.032 0.000 1.232 262 N CA -0.073 53.005 53.050 0.046 0.000 0.920 262 N CB 0.996 39.514 38.487 0.051 0.000 1.105 262 N HN 0.496 nan 8.380 nan 0.000 0.444 263 L N 2.809 123.959 121.223 -0.122 0.000 2.275 263 L HA 0.467 4.775 4.340 -0.054 0.000 0.288 263 L C -1.270 175.334 176.870 -0.444 0.000 1.046 263 L CA -0.243 54.486 54.840 -0.186 0.000 0.805 263 L CB -0.169 41.794 42.059 -0.160 0.000 1.193 263 L HN 0.370 nan 8.230 nan 0.000 0.426 264 F N 5.457 125.133 119.950 -0.457 0.000 2.507 264 F HA 0.474 4.968 4.527 -0.055 0.000 0.325 264 F C -0.277 175.109 175.800 -0.691 0.000 1.116 264 F CA -0.666 56.943 58.000 -0.651 0.000 0.930 264 F CB 2.011 40.344 39.000 -1.112 0.000 1.146 264 F HN 0.337 nan 8.300 nan 0.000 0.447 265 L N 5.385 126.389 121.223 -0.364 0.000 2.349 265 L HA 0.419 4.726 4.340 -0.054 0.000 0.278 265 L C -1.766 174.984 176.870 -0.200 0.000 0.996 265 L CA -0.790 53.811 54.840 -0.398 0.000 0.825 265 L CB 1.027 42.672 42.059 -0.691 0.000 1.243 265 L HN 0.615 nan 8.230 nan 0.000 0.412 266 Y N 6.904 127.093 120.300 -0.184 0.000 2.342 266 Y HA 0.618 5.136 4.550 -0.054 0.000 0.338 266 Y C -1.153 174.837 175.900 0.150 0.000 0.965 266 Y CA -0.631 57.460 58.100 -0.016 0.000 1.159 266 Y CB 0.614 39.096 38.460 0.037 0.000 1.157 266 Y HN 0.789 nan 8.280 nan 0.000 0.486 267 W N 5.469 126.659 121.300 -0.184 0.000 2.803 267 W HA 0.446 5.075 4.660 -0.052 0.000 0.424 267 W C -2.854 173.556 176.519 -0.180 0.000 1.092 267 W CA -1.865 55.334 57.345 -0.243 0.000 1.184 267 W CB -0.122 29.273 29.460 -0.109 0.000 1.470 267 W HN 0.240 nan 8.180 nan 0.000 0.598 268 I N 3.528 123.950 120.570 -0.246 0.000 2.312 268 I HA 0.210 4.347 4.170 -0.054 0.000 0.290 268 I C 0.548 176.095 176.117 -0.949 0.000 1.008 268 I CA -0.383 60.673 61.300 -0.407 0.000 1.226 268 I CB 0.357 38.207 38.000 -0.251 0.000 1.371 268 I HN 0.379 nan 8.210 nan 0.000 0.468 269 N N 4.470 122.611 118.700 -0.932 0.000 2.327 269 N HA 0.082 4.789 4.740 -0.054 0.000 0.257 269 N C 0.630 175.753 175.510 -0.644 0.000 1.281 269 N CA -0.309 52.071 53.050 -1.116 0.000 0.942 269 N CB 0.346 38.552 38.487 -0.468 0.000 1.199 269 N HN 0.410 nan 8.380 nan 0.000 0.532 270 E N -1.185 118.733 120.200 -0.470 0.000 2.267 270 E HA -0.140 4.177 4.350 -0.054 0.000 0.197 270 E C 0.226 176.729 176.600 -0.162 0.000 0.998 270 E CA 1.263 57.513 56.400 -0.250 0.000 0.830 270 E CB -0.234 29.391 29.700 -0.126 0.000 0.751 270 E HN 0.537 nan 8.360 nan 0.000 0.491 271 D N -0.912 119.401 120.400 -0.146 0.000 2.340 271 D HA 0.075 4.682 4.640 -0.054 0.000 0.220 271 D C 1.123 177.367 176.300 -0.093 0.000 1.039 271 D CA 0.830 54.778 54.000 -0.086 0.000 0.866 271 D CB 0.601 41.373 40.800 -0.047 0.000 0.913 271 D HN 0.317 nan 8.370 nan 0.000 0.523 272 G N 1.692 110.403 108.800 -0.148 0.000 2.179 272 G HA2 -0.278 3.649 3.960 -0.054 0.000 0.260 272 G HA3 -0.278 3.649 3.960 -0.054 0.000 0.260 272 G C -0.044 174.796 174.900 -0.099 0.000 0.977 272 G CA 0.031 45.055 45.100 -0.128 0.000 0.641 272 G HN 0.426 nan 8.290 nan 0.000 0.533 273 E N 0.566 120.713 120.200 -0.089 0.000 2.231 273 E HA 0.530 4.847 4.350 -0.054 0.000 0.277 273 E C 0.179 176.765 176.600 -0.023 0.000 0.999 273 E CA -0.781 55.604 56.400 -0.025 0.000 0.827 273 E CB 1.558 31.271 29.700 0.022 0.000 1.101 273 E HN 0.398 nan 8.360 nan 0.000 0.393 274 E N 2.404 122.632 120.200 0.046 0.000 2.465 274 E HA -0.089 4.228 4.350 -0.054 0.000 0.260 274 E C -0.615 176.108 176.600 0.206 0.000 0.980 274 E CA 0.444 56.901 56.400 0.095 0.000 0.927 274 E CB 0.599 30.410 29.700 0.185 0.000 0.934 274 E HN 0.536 nan 8.360 nan 0.000 0.459 275 E N 4.313 124.655 120.200 0.237 0.000 2.392 275 E HA 0.276 4.593 4.350 -0.054 0.000 0.279 275 E C -1.943 174.898 176.600 0.403 0.000 0.964 275 E CA -0.846 55.758 56.400 0.340 0.000 0.777 275 E CB 1.236 31.128 29.700 0.320 0.000 1.249 275 E HN 0.409 nan 8.360 nan 0.000 0.449 276 L N 2.882 124.276 121.223 0.285 0.000 2.349 276 L HA 0.845 5.153 4.340 -0.054 0.000 0.278 276 L C -1.516 175.468 176.870 0.189 0.000 0.996 276 L CA -0.170 54.786 54.840 0.194 0.000 0.825 276 L CB 0.895 42.980 42.059 0.045 0.000 1.243 276 L HN 0.745 nan 8.230 nan 0.000 0.412 277 A N 3.330 126.192 122.820 0.070 0.000 2.413 277 A HA 0.829 5.117 4.320 -0.054 0.000 0.307 277 A C -0.782 176.643 177.584 -0.266 0.000 1.087 277 A CA -0.500 51.510 52.037 -0.045 0.000 0.750 277 A CB 2.057 21.039 19.000 -0.030 0.000 1.296 277 A HN 0.672 nan 8.150 nan 0.000 0.423 278 T N 1.202 115.553 114.554 -0.338 0.000 2.932 278 T HA 0.643 4.960 4.350 -0.054 0.000 0.318 278 T C -3.071 171.410 174.700 -0.365 0.000 1.265 278 T CA -1.181 60.585 62.100 -0.557 0.000 1.036 278 T CB 1.625 69.871 68.868 -1.037 0.000 1.209 278 T HN 0.333 nan 8.240 nan 0.000 0.484 279 P HA 0.188 nan 4.420 nan 0.000 0.267 279 P C -2.503 174.622 177.300 -0.291 0.000 1.201 279 P CA -0.697 62.240 63.100 -0.271 0.000 0.775 279 P CB 0.049 31.641 31.700 -0.179 0.000 0.854 280 P HA 0.169 nan 4.420 nan 0.000 0.279 280 P C -0.593 176.588 177.300 -0.200 0.000 1.252 280 P CA -0.194 62.727 63.100 -0.298 0.000 0.811 280 P CB 0.790 32.237 31.700 -0.422 0.000 1.035 281 L N 2.557 123.697 121.223 -0.137 0.000 2.395 281 L HA 0.098 4.406 4.340 -0.054 0.000 0.268 281 L C 0.912 177.736 176.870 -0.076 0.000 1.223 281 L CA 0.102 54.882 54.840 -0.100 0.000 1.093 281 L CB -0.659 41.353 42.059 -0.078 0.000 1.349 281 L HN 0.406 nan 8.230 nan 0.000 0.427 282 D N -0.031 120.331 120.400 -0.063 0.000 2.368 282 D HA 0.141 4.748 4.640 -0.054 0.000 0.218 282 D C 1.258 177.539 176.300 -0.033 0.000 1.112 282 D CA 0.420 54.413 54.000 -0.012 0.000 0.834 282 D CB 0.922 41.773 40.800 0.084 0.000 0.953 282 D HN 0.506 nan 8.370 nan 0.000 0.505 283 G N 1.349 110.102 108.800 -0.078 0.000 2.253 283 G HA2 -0.268 3.660 3.960 -0.054 0.000 0.209 283 G HA3 -0.268 3.660 3.960 -0.054 0.000 0.209 283 G C 0.799 175.588 174.900 -0.185 0.000 0.997 283 G CA 0.084 45.116 45.100 -0.112 0.000 0.640 283 G HN 0.569 nan 8.290 nan 0.000 0.496 284 I N -1.130 119.315 120.570 -0.209 0.000 3.976 284 I HA 0.544 4.682 4.170 -0.054 0.000 0.337 284 I C -0.152 175.819 176.117 -0.244 0.000 1.359 284 I CA -0.480 60.636 61.300 -0.306 0.000 1.098 284 I CB 0.227 37.942 38.000 -0.475 0.000 1.027 284 I HN -0.073 nan 8.210 nan 0.000 0.394 285 I N 2.428 122.891 120.570 -0.178 0.000 2.433 285 I HA 0.379 4.517 4.170 -0.054 0.000 0.292 285 I C -0.457 175.585 176.117 -0.124 0.000 1.001 285 I CA -0.841 60.374 61.300 -0.142 0.000 1.119 285 I CB 2.191 40.117 38.000 -0.123 0.000 1.289 285 I HN 0.133 nan 8.210 nan 0.000 0.438 286 L N 8.091 129.251 121.223 -0.104 0.000 2.319 286 L HA 0.369 4.676 4.340 -0.054 0.000 0.280 286 L C -2.008 174.830 176.870 -0.053 0.000 1.099 286 L CA -1.299 53.495 54.840 -0.077 0.000 0.828 286 L CB 1.105 43.136 42.059 -0.048 0.000 1.150 286 L HN 0.318 nan 8.230 nan 0.000 0.442 287 P HA 0.115 nan 4.420 nan 0.000 0.249 287 P C -0.027 177.262 177.300 -0.019 0.000 1.737 287 P CA -0.171 62.905 63.100 -0.039 0.000 1.128 287 P CB 0.219 31.891 31.700 -0.046 0.000 1.942 288 G N 1.369 110.172 108.800 0.006 0.000 2.491 288 G HA2 0.078 4.006 3.960 -0.054 0.000 0.238 288 G HA3 0.078 4.006 3.960 -0.054 0.000 0.238 288 G C 1.267 176.182 174.900 0.025 0.000 1.277 288 G CA -0.485 44.636 45.100 0.034 0.000 0.851 288 G HN 0.180 nan 8.290 nan 0.000 0.573 289 V N 1.789 121.718 119.914 0.025 0.000 2.379 289 V HA -0.151 3.937 4.120 -0.054 0.000 0.245 289 V C 3.088 179.191 176.094 0.015 0.000 1.044 289 V CA 2.396 64.688 62.300 -0.014 0.000 1.036 289 V CB -0.856 30.968 31.823 0.001 0.000 0.664 289 V HN 0.832 nan 8.190 nan 0.000 0.453 290 T N -0.004 114.604 114.554 0.090 0.000 2.684 290 T HA -0.278 4.040 4.350 -0.054 0.000 0.267 290 T C 1.990 176.761 174.700 0.118 0.000 1.036 290 T CA 1.903 64.068 62.100 0.109 0.000 1.148 290 T CB -0.331 68.613 68.868 0.127 0.000 0.863 290 T HN 0.395 nan 8.240 nan 0.000 0.436 291 R N 0.873 121.478 120.500 0.177 0.000 2.112 291 R HA -0.198 4.110 4.340 -0.054 0.000 0.242 291 R C 2.592 179.022 176.300 0.217 0.000 1.137 291 R CA 1.850 58.129 56.100 0.298 0.000 0.944 291 R CB -0.180 30.232 30.300 0.186 0.000 0.857 291 R HN 0.099 nan 8.270 nan 0.000 0.435 292 R N 0.473 121.019 120.500 0.077 0.000 2.096 292 R HA -0.078 4.230 4.340 -0.054 0.000 0.235 292 R C 2.150 178.446 176.300 -0.006 0.000 1.127 292 R CA 2.004 58.120 56.100 0.026 0.000 0.968 292 R CB -1.136 29.132 30.300 -0.053 0.000 0.861 292 R HN 0.396 nan 8.270 nan 0.000 0.440 293 C N -0.319 118.921 119.300 -0.100 0.000 2.446 293 C HA 0.050 4.478 4.460 -0.054 0.000 0.277 293 C C 2.594 177.621 174.990 0.061 0.000 1.275 293 C CA 0.581 59.502 59.018 -0.161 0.000 1.727 293 C CB -0.884 26.680 27.740 -0.294 0.000 2.010 293 C HN 0.501 nan 8.230 nan 0.000 0.486 294 I N 0.444 121.035 120.570 0.035 0.000 2.252 294 I HA -0.201 3.936 4.170 -0.054 0.000 0.245 294 I C 2.372 178.495 176.117 0.009 0.000 1.102 294 I CA 1.465 62.741 61.300 -0.041 0.000 1.385 294 I CB -0.362 37.477 38.000 -0.267 0.000 1.064 294 I HN 0.333 nan 8.210 nan 0.000 0.414 295 L N 0.199 121.501 121.223 0.132 0.000 2.046 295 L HA -0.242 4.065 4.340 -0.054 0.000 0.208 295 L C 2.143 179.083 176.870 0.116 0.000 1.077 295 L CA 1.253 56.171 54.840 0.130 0.000 0.747 295 L CB -0.658 41.522 42.059 0.203 0.000 0.896 295 L HN 0.257 nan 8.230 nan 0.000 0.432 296 D N 0.084 120.575 120.400 0.151 0.000 2.097 296 D HA -0.151 4.456 4.640 -0.054 0.000 0.195 296 D C 2.386 178.687 176.300 0.002 0.000 0.989 296 D CA 1.199 55.307 54.000 0.179 0.000 0.827 296 D CB -0.177 40.817 40.800 0.324 0.000 0.966 296 D HN 0.247 nan 8.370 nan 0.000 0.456 297 L N 0.528 121.665 121.223 -0.142 0.000 2.093 297 L HA -0.106 4.201 4.340 -0.054 0.000 0.208 297 L C 2.520 178.824 176.870 -0.944 0.000 1.085 297 L CA 1.014 55.444 54.840 -0.684 0.000 0.755 297 L CB -0.422 41.148 42.059 -0.816 0.000 0.904 297 L HN -0.027 nan 8.230 nan 0.000 0.435 298 A N -0.708 121.844 122.820 -0.447 0.000 1.877 298 A HA -0.236 4.051 4.320 -0.054 0.000 0.216 298 A C 2.168 179.657 177.584 -0.158 0.000 1.186 298 A CA 1.465 53.405 52.037 -0.161 0.000 0.620 298 A CB -0.804 18.246 19.000 0.083 0.000 0.822 298 A HN 0.389 nan 8.150 nan 0.000 0.443 299 H N -0.676 118.360 119.070 -0.057 0.000 2.353 299 H HA -0.156 4.368 4.556 -0.054 0.000 0.300 299 H C 2.226 177.507 175.328 -0.078 0.000 1.090 299 H CA 1.859 57.889 56.048 -0.031 0.000 1.327 299 H CB -0.340 29.421 29.762 -0.001 0.000 1.383 299 H HN 0.761 nan 8.280 nan 0.000 0.508 300 Q N 0.051 119.828 119.800 -0.039 0.000 2.124 300 Q HA -0.161 4.146 4.340 -0.054 0.000 0.202 300 Q C 1.808 177.798 176.000 -0.016 0.000 0.977 300 Q CA 1.232 56.980 55.803 -0.092 0.000 0.850 300 Q CB -0.007 28.598 28.738 -0.221 0.000 0.901 300 Q HN 0.433 nan 8.270 nan 0.000 0.429 301 W N -0.098 121.158 121.300 -0.073 0.000 2.467 301 W HA 0.189 4.816 4.660 -0.056 0.000 0.275 301 W C 1.411 177.823 176.519 -0.178 0.000 1.239 301 W CA 1.081 58.343 57.345 -0.137 0.000 1.266 301 W CB -0.878 28.462 29.460 -0.199 0.000 1.112 301 W HN 0.437 nan 8.180 nan 0.000 0.576 302 G N 1.206 110.011 108.800 0.008 0.000 2.321 302 G HA2 -0.361 3.567 3.960 -0.054 0.000 0.287 302 G HA3 -0.361 3.567 3.960 -0.054 0.000 0.287 302 G C 0.827 175.665 174.900 -0.103 0.000 1.018 302 G CA 0.880 45.957 45.100 -0.038 0.000 0.855 302 G HN 0.434 nan 8.290 nan 0.000 0.507 303 E N -1.457 118.562 120.200 -0.302 0.000 2.447 303 E HA 0.329 4.647 4.350 -0.054 0.000 0.195 303 E C 0.558 177.093 176.600 -0.107 0.000 1.028 303 E CA 0.625 56.886 56.400 -0.232 0.000 0.876 303 E CB 0.220 29.780 29.700 -0.232 0.000 0.885 303 E HN 0.777 nan 8.360 nan 0.000 0.500 304 F N -1.402 118.653 119.950 0.176 0.000 2.713 304 F HA 0.440 4.934 4.527 -0.055 0.000 0.311 304 F C -0.685 175.213 175.800 0.163 0.000 1.141 304 F CA -1.791 56.319 58.000 0.183 0.000 0.939 304 F CB 0.743 39.903 39.000 0.265 0.000 1.325 304 F HN -0.456 nan 8.300 nan 0.000 0.453 305 K N 1.169 121.835 120.400 0.443 0.000 2.326 305 K HA 0.580 4.867 4.320 -0.054 0.000 0.275 305 K C -1.429 175.392 176.600 0.368 0.000 1.018 305 K CA -0.324 56.152 56.287 0.315 0.000 0.962 305 K CB 0.968 33.605 32.500 0.229 0.000 0.953 305 K HN 0.635 nan 8.250 nan 0.000 0.475 306 V N 3.399 123.459 119.914 0.243 0.000 2.376 306 V HA 0.244 4.331 4.120 -0.054 0.000 0.287 306 V C -0.901 175.273 176.094 0.133 0.000 1.015 306 V CA -0.689 61.694 62.300 0.139 0.000 0.834 306 V CB 1.482 33.166 31.823 -0.233 0.000 1.001 306 V HN 0.770 nan 8.190 nan 0.000 0.428 307 S N 3.680 119.458 115.700 0.130 0.000 2.521 307 S HA 0.505 4.943 4.470 -0.054 0.000 0.295 307 S C -0.532 174.084 174.600 0.026 0.000 1.098 307 S CA -0.860 57.401 58.200 0.102 0.000 0.999 307 S CB 1.818 65.091 63.200 0.122 0.000 1.034 307 S HN 0.755 nan 8.310 nan 0.000 0.483 308 E N 2.830 123.031 120.200 0.002 0.000 2.028 308 E HA 0.341 4.659 4.350 -0.054 0.000 0.266 308 E C -0.003 176.518 176.600 -0.131 0.000 0.962 308 E CA -0.401 55.948 56.400 -0.086 0.000 0.784 308 E CB 0.585 30.246 29.700 -0.065 0.000 1.114 308 E HN 0.544 nan 8.360 nan 0.000 0.414 309 R N 1.175 121.577 120.500 -0.163 0.000 2.817 309 R HA 0.417 4.725 4.340 -0.054 0.000 0.268 309 R C -1.031 175.137 176.300 -0.221 0.000 1.027 309 R CA -0.946 55.047 56.100 -0.179 0.000 0.928 309 R CB 0.752 31.053 30.300 0.001 0.000 1.228 309 R HN 0.129 nan 8.270 nan 0.000 0.469 310 Y N 0.659 120.966 120.300 0.011 0.000 2.336 310 Y HA 0.417 4.935 4.550 -0.054 0.000 0.331 310 Y C 0.151 176.050 175.900 -0.001 0.000 1.211 310 Y CA -0.317 57.785 58.100 0.005 0.000 1.346 310 Y CB 1.013 39.491 38.460 0.030 0.000 1.271 310 Y HN 0.164 nan 8.280 nan 0.000 0.538 311 L N 2.714 124.020 121.223 0.138 0.000 2.436 311 L HA 0.527 4.835 4.340 -0.054 0.000 0.268 311 L C -0.408 176.483 176.870 0.035 0.000 0.974 311 L CA -0.829 54.025 54.840 0.023 0.000 0.826 311 L CB 2.285 44.257 42.059 -0.144 0.000 1.291 311 L HN 0.682 nan 8.230 nan 0.000 0.406 312 T N -1.544 113.032 114.554 0.036 0.000 2.942 312 T HA 0.402 4.720 4.350 -0.054 0.000 0.289 312 T C 1.093 175.782 174.700 -0.018 0.000 1.044 312 T CA -0.924 61.196 62.100 0.035 0.000 1.023 312 T CB 1.719 70.623 68.868 0.061 0.000 1.123 312 T HN 0.386 nan 8.240 nan 0.000 0.512 313 M N 0.984 120.556 119.600 -0.048 0.000 2.144 313 M HA -0.095 4.353 4.480 -0.054 0.000 0.260 313 M C 1.450 177.712 176.300 -0.064 0.000 1.067 313 M CA 1.588 56.780 55.300 -0.180 0.000 1.095 313 M CB -1.310 31.047 32.600 -0.405 0.000 1.365 313 M HN 0.706 nan 8.290 nan 0.000 0.406 314 D N 0.155 120.576 120.400 0.034 0.000 2.224 314 D HA -0.123 4.485 4.640 -0.054 0.000 0.205 314 D C 1.469 177.817 176.300 0.080 0.000 0.965 314 D CA 0.908 54.948 54.000 0.067 0.000 0.852 314 D CB -0.150 40.700 40.800 0.084 0.000 0.947 314 D HN 0.326 nan 8.370 nan 0.000 0.494 315 D N 0.390 120.847 120.400 0.094 0.000 2.144 315 D HA -0.103 4.505 4.640 -0.054 0.000 0.200 315 D C 2.113 178.547 176.300 0.224 0.000 0.978 315 D CA 0.280 54.394 54.000 0.189 0.000 0.833 315 D CB -0.056 40.874 40.800 0.217 0.000 0.961 315 D HN 0.164 nan 8.370 nan 0.000 0.470 316 L N 0.767 122.028 121.223 0.064 0.000 2.034 316 L HA -0.099 4.208 4.340 -0.054 0.000 0.203 316 L C 2.462 179.361 176.870 0.049 0.000 1.074 316 L CA 2.114 56.963 54.840 0.015 0.000 0.748 316 L CB -1.261 40.726 42.059 -0.121 0.000 0.905 316 L HN 0.099 nan 8.230 nan 0.000 0.439 317 T N -4.586 109.977 114.554 0.015 0.000 2.788 317 T HA -0.181 4.137 4.350 -0.054 0.000 0.268 317 T C 1.793 176.530 174.700 0.061 0.000 1.044 317 T CA 1.841 63.961 62.100 0.033 0.000 1.139 317 T CB -1.211 67.680 68.868 0.038 0.000 0.867 317 T HN 0.357 nan 8.240 nan 0.000 0.454 318 T N 2.046 116.647 114.554 0.077 0.000 2.746 318 T HA 0.094 4.411 4.350 -0.054 0.000 0.267 318 T C 2.456 177.204 174.700 0.081 0.000 1.039 318 T CA 1.310 63.454 62.100 0.073 0.000 1.142 318 T CB -0.796 68.117 68.868 0.075 0.000 0.866 318 T HN 0.621 nan 8.240 nan 0.000 0.444 319 A N 0.879 123.785 122.820 0.143 0.000 1.930 319 A HA 0.064 4.352 4.320 -0.054 0.000 0.217 319 A C 2.268 179.923 177.584 0.118 0.000 1.175 319 A CA 1.076 53.214 52.037 0.168 0.000 0.627 319 A CB -0.728 18.544 19.000 0.453 0.000 0.815 319 A HN 0.465 nan 8.150 nan 0.000 0.443 320 L N -0.524 120.759 121.223 0.101 0.000 2.056 320 L HA -0.154 4.153 4.340 -0.054 0.000 0.207 320 L C 2.252 179.153 176.870 0.052 0.000 1.078 320 L CA 1.361 56.242 54.840 0.069 0.000 0.749 320 L CB -0.458 41.632 42.059 0.051 0.000 0.901 320 L HN 0.440 nan 8.230 nan 0.000 0.433 321 E N -0.319 119.909 120.200 0.047 0.000 2.516 321 E HA -0.074 4.243 4.350 -0.054 0.000 0.199 321 E C 1.622 178.237 176.600 0.025 0.000 1.069 321 E CA 0.601 57.022 56.400 0.035 0.000 0.876 321 E CB -0.010 29.709 29.700 0.033 0.000 0.843 321 E HN 0.523 nan 8.360 nan 0.000 0.530 322 G N 0.853 109.668 108.800 0.024 0.000 3.324 322 G HA2 -0.044 3.883 3.960 -0.054 0.000 0.251 322 G HA3 -0.044 3.883 3.960 -0.054 0.000 0.251 322 G C 0.054 174.956 174.900 0.004 0.000 1.072 322 G CA -0.503 44.601 45.100 0.006 0.000 0.787 322 G HN 0.048 nan 8.290 nan 0.000 0.537 323 N N 0.260 118.972 118.700 0.019 0.000 2.714 323 N HA -0.153 4.554 4.740 -0.054 0.000 0.253 323 N C 0.991 176.504 175.510 0.006 0.000 1.024 323 N CA 0.718 53.779 53.050 0.018 0.000 0.726 323 N CB -0.640 37.853 38.487 0.010 0.000 0.908 323 N HN 0.496 nan 8.380 nan 0.000 0.542 324 R N -0.740 119.772 120.500 0.020 0.000 2.365 324 R HA 0.180 4.488 4.340 -0.054 0.000 0.223 324 R C 0.244 176.590 176.300 0.077 0.000 0.899 324 R CA 0.067 56.165 56.100 -0.003 0.000 1.059 324 R CB 0.906 31.164 30.300 -0.070 0.000 1.086 324 R HN -0.026 nan 8.270 nan 0.000 0.522 325 V N 1.335 121.319 119.914 0.117 0.000 2.439 325 V HA 0.232 4.319 4.120 -0.054 0.000 0.282 325 V C 0.944 177.059 176.094 0.034 0.000 1.039 325 V CA -0.171 62.210 62.300 0.134 0.000 0.913 325 V CB 1.774 33.663 31.823 0.110 0.000 0.983 325 V HN 0.209 nan 8.190 nan 0.000 0.460 326 R N 2.037 122.528 120.500 -0.014 0.000 2.194 326 R HA 0.363 4.671 4.340 -0.054 0.000 0.194 326 R C -0.086 176.253 176.300 0.066 0.000 0.985 326 R CA 0.167 56.244 56.100 -0.038 0.000 1.104 326 R CB 0.779 30.936 30.300 -0.238 0.000 1.092 326 R HN 0.708 nan 8.270 nan 0.000 0.555 327 E N 0.364 120.644 120.200 0.135 0.000 2.343 327 E HA 0.346 4.664 4.350 -0.054 0.000 0.278 327 E C -1.652 175.036 176.600 0.146 0.000 0.910 327 E CA -0.403 56.123 56.400 0.211 0.000 0.757 327 E CB 3.084 33.030 29.700 0.409 0.000 1.218 327 E HN -0.094 nan 8.360 nan 0.000 0.435 328 M N 4.418 124.074 119.600 0.093 0.000 2.213 328 M HA 0.530 4.978 4.480 -0.054 0.000 0.286 328 M C -1.980 174.351 176.300 0.051 0.000 1.008 328 M CA -0.565 54.705 55.300 -0.049 0.000 0.937 328 M CB 0.836 33.367 32.600 -0.115 0.000 1.600 328 M HN 0.595 nan 8.290 nan 0.000 0.450 329 F N 2.029 121.963 119.950 -0.027 0.000 2.664 329 F HA 1.014 5.507 4.527 -0.055 0.000 0.317 329 F C -0.501 175.327 175.800 0.046 0.000 1.108 329 F CA -0.966 57.005 58.000 -0.048 0.000 0.957 329 F CB 0.938 39.869 39.000 -0.116 0.000 1.365 329 F HN 0.506 nan 8.300 nan 0.000 0.475 330 G N -0.078 108.887 108.800 0.275 0.000 2.454 330 G HA2 0.580 4.507 3.960 -0.054 0.000 0.329 330 G HA3 0.580 4.507 3.960 -0.054 0.000 0.329 330 G C -1.586 173.512 174.900 0.329 0.000 1.177 330 G CA -0.701 44.539 45.100 0.233 0.000 0.951 330 G HN 1.071 nan 8.290 nan 0.000 0.485 331 S N -0.753 115.130 115.700 0.305 0.000 2.542 331 S HA 0.937 5.375 4.470 -0.054 0.000 0.293 331 S C -0.198 174.507 174.600 0.175 0.000 1.089 331 S CA -0.148 58.210 58.200 0.263 0.000 0.961 331 S CB 2.138 65.538 63.200 0.335 0.000 1.062 331 S HN 2.025 nan 8.310 nan 0.000 0.483 332 G N 0.521 109.399 108.800 0.131 0.000 2.411 332 G HA2 0.417 4.345 3.960 -0.054 0.000 0.295 332 G HA3 0.417 4.345 3.960 -0.054 0.000 0.295 332 G C 0.109 175.063 174.900 0.090 0.000 1.542 332 G CA -0.168 44.984 45.100 0.087 0.000 0.814 332 G HN 0.588 nan 8.290 nan 0.000 0.557 333 T N 1.086 115.709 114.554 0.115 0.000 2.720 333 T HA -0.089 4.228 4.350 -0.054 0.000 0.268 333 T C 2.792 177.593 174.700 0.169 0.000 1.037 333 T CA 2.817 65.021 62.100 0.173 0.000 1.144 333 T CB -0.340 68.675 68.868 0.245 0.000 0.864 333 T HN 1.024 nan 8.240 nan 0.000 0.444 334 A N 0.400 123.262 122.820 0.069 0.000 1.877 334 A HA -0.119 4.168 4.320 -0.054 0.000 0.216 334 A C 2.631 180.260 177.584 0.075 0.000 1.186 334 A CA 1.704 53.738 52.037 -0.004 0.000 0.620 334 A CB -1.067 17.668 19.000 -0.440 0.000 0.822 334 A HN 0.655 nan 8.150 nan 0.000 0.443 335 C N -3.189 116.152 119.300 0.069 0.000 2.527 335 C HA 0.358 4.785 4.460 -0.054 0.000 0.280 335 C C 1.916 177.010 174.990 0.173 0.000 1.353 335 C CA 0.413 59.534 59.018 0.171 0.000 1.749 335 C CB -0.071 27.800 27.740 0.218 0.000 2.088 335 C HN 0.557 nan 8.230 nan 0.000 0.508 336 V N -0.667 119.327 119.914 0.134 0.000 0.527 336 V HA -0.241 3.847 4.120 -0.054 0.000 0.092 336 V C 0.105 176.268 176.094 0.116 0.000 2.190 336 V CA 1.830 64.195 62.300 0.109 0.000 3.550 336 V CB -1.795 30.089 31.823 0.102 0.000 0.840 336 V HN 0.613 nan 8.190 nan 0.000 0.877 337 V N -3.067 116.932 119.914 0.143 0.000 3.012 337 V HA 0.876 4.964 4.120 -0.054 0.000 0.307 337 V C -0.860 175.300 176.094 0.110 0.000 1.166 337 V CA -0.247 62.118 62.300 0.109 0.000 0.974 337 V CB 1.703 33.479 31.823 -0.078 0.000 1.040 337 V HN 1.550 nan 8.190 nan 0.000 0.428 338 C N 6.249 125.589 119.300 0.066 0.000 2.571 338 C HA 0.714 5.142 4.460 -0.054 0.000 0.343 338 C C -2.695 172.237 174.990 -0.096 0.000 1.082 338 C CA -1.204 57.804 59.018 -0.017 0.000 1.339 338 C CB 1.295 29.096 27.740 0.103 0.000 1.893 338 C HN 0.977 nan 8.230 nan 0.000 0.445 339 P HA 0.178 nan 4.420 nan 0.000 0.269 339 P C -0.643 176.573 177.300 -0.140 0.000 1.209 339 P CA 0.395 63.355 63.100 -0.234 0.000 0.776 339 P CB 0.973 32.401 31.700 -0.454 0.000 0.876 340 V N 2.522 122.386 119.914 -0.084 0.000 2.459 340 V HA 0.220 4.308 4.120 -0.054 0.000 0.295 340 V C 1.333 177.351 176.094 -0.127 0.000 1.029 340 V CA 0.129 62.369 62.300 -0.100 0.000 0.874 340 V CB 1.378 33.151 31.823 -0.083 0.000 0.985 340 V HN 0.762 nan 8.190 nan 0.000 0.438 341 S N 1.439 117.052 115.700 -0.146 0.000 2.549 341 S HA 0.340 4.778 4.470 -0.054 0.000 0.225 341 S C -0.033 174.376 174.600 -0.318 0.000 1.039 341 S CA -0.257 57.804 58.200 -0.231 0.000 0.942 341 S CB 0.302 63.427 63.200 -0.126 0.000 0.881 341 S HN 0.746 nan 8.310 nan 0.000 0.503 342 D N -0.119 120.184 120.400 -0.163 0.000 2.609 342 D HA 0.610 5.218 4.640 -0.054 0.000 0.239 342 D C -1.525 174.736 176.300 -0.065 0.000 1.229 342 D CA -0.433 53.506 54.000 -0.102 0.000 0.808 342 D CB 1.697 42.496 40.800 -0.001 0.000 1.448 342 D HN 0.160 nan 8.370 nan 0.000 0.433 343 I N 1.284 121.825 120.570 -0.048 0.000 2.548 343 I HA 0.233 4.371 4.170 -0.054 0.000 0.287 343 I C -1.392 174.707 176.117 -0.030 0.000 1.103 343 I CA -0.796 60.470 61.300 -0.057 0.000 1.049 343 I CB 1.561 39.495 38.000 -0.111 0.000 1.232 343 I HN 0.091 nan 8.210 nan 0.000 0.429 344 L N 7.227 128.426 121.223 -0.041 0.000 2.261 344 L HA 0.299 4.606 4.340 -0.054 0.000 0.289 344 L C -0.239 176.519 176.870 -0.186 0.000 1.059 344 L CA 0.350 55.146 54.840 -0.073 0.000 0.816 344 L CB 0.173 42.227 42.059 -0.009 0.000 1.191 344 L HN 0.475 nan 8.230 nan 0.000 0.431 345 Y N 2.740 122.879 120.300 -0.268 0.000 2.698 345 Y HA 0.349 4.866 4.550 -0.055 0.000 0.185 345 Y C 0.673 176.406 175.900 -0.279 0.000 1.078 345 Y CA -0.327 57.590 58.100 -0.305 0.000 1.571 345 Y CB 0.551 38.889 38.460 -0.204 0.000 1.086 345 Y HN 0.279 nan 8.280 nan 0.000 0.487 346 K N 1.869 121.876 120.400 -0.654 0.000 3.256 346 K HA 0.190 4.477 4.320 -0.054 0.000 0.285 346 K C 0.568 177.017 176.600 -0.252 0.000 1.086 346 K CA 0.774 56.724 56.287 -0.561 0.000 1.125 346 K CB -1.063 31.098 32.500 -0.565 0.000 1.292 346 K HN 0.878 nan 8.250 nan 0.000 0.312 347 G N 1.233 109.920 108.800 -0.189 0.000 2.176 347 G HA2 -0.307 3.620 3.960 -0.054 0.000 0.253 347 G HA3 -0.307 3.620 3.960 -0.054 0.000 0.253 347 G C 0.040 174.919 174.900 -0.037 0.000 0.979 347 G CA 0.688 45.740 45.100 -0.081 0.000 0.641 347 G HN 0.568 nan 8.290 nan 0.000 0.530 348 E N -0.460 119.717 120.200 -0.038 0.000 2.339 348 E HA 0.757 5.074 4.350 -0.054 0.000 0.262 348 E C -0.831 175.783 176.600 0.023 0.000 0.934 348 E CA -0.723 55.679 56.400 0.004 0.000 0.802 348 E CB 1.447 31.153 29.700 0.010 0.000 1.275 348 E HN 0.031 nan 8.360 nan 0.000 0.427 349 T N 1.538 116.116 114.554 0.039 0.000 2.758 349 T HA 0.435 4.752 4.350 -0.054 0.000 0.285 349 T C -0.162 174.574 174.700 0.060 0.000 0.981 349 T CA -0.510 61.621 62.100 0.052 0.000 0.965 349 T CB 0.192 69.099 68.868 0.065 0.000 0.927 349 T HN 0.321 nan 8.240 nan 0.000 0.448 350 I N 3.523 124.122 120.570 0.049 0.000 2.330 350 I HA 0.252 4.389 4.170 -0.054 0.000 0.289 350 I C 0.578 176.725 176.117 0.050 0.000 1.001 350 I CA -0.869 60.459 61.300 0.048 0.000 1.193 350 I CB 0.837 38.846 38.000 0.016 0.000 1.345 350 I HN 0.569 nan 8.210 nan 0.000 0.461 351 H N 7.419 126.491 119.070 0.003 0.000 2.582 351 H HA 0.459 4.982 4.556 -0.054 0.000 0.345 351 H C -0.911 174.416 175.328 -0.002 0.000 1.104 351 H CA -0.121 55.928 56.048 0.002 0.000 1.390 351 H CB 1.420 31.186 29.762 0.007 0.000 1.461 351 H HN 0.482 nan 8.280 nan 0.000 0.551 352 I N 7.508 127.728 120.570 -0.584 0.000 2.382 352 I HA 0.156 4.294 4.170 -0.054 0.000 0.286 352 I C -1.656 174.258 176.117 -0.338 0.000 1.002 352 I CA -2.089 59.025 61.300 -0.309 0.000 1.135 352 I CB 2.322 40.189 38.000 -0.222 0.000 1.288 352 I HN 0.488 nan 8.210 nan 0.000 0.448 353 P HA -0.064 nan 4.420 nan 0.000 0.274 353 P C 0.980 178.302 177.300 0.037 0.000 1.370 353 P CA 0.579 63.720 63.100 0.070 0.000 0.760 353 P CB -0.178 31.574 31.700 0.087 0.000 1.308 354 T N 0.126 114.667 114.554 -0.021 0.000 2.607 354 T HA -0.144 4.173 4.350 -0.054 0.000 0.267 354 T C 1.844 176.563 174.700 0.032 0.000 1.049 354 T CA 1.446 63.551 62.100 0.010 0.000 1.162 354 T CB -0.372 68.480 68.868 -0.028 0.000 0.863 354 T HN 0.092 nan 8.240 nan 0.000 0.424 355 M N 1.582 121.200 119.600 0.030 0.000 2.319 355 M HA 0.010 4.458 4.480 -0.054 0.000 0.265 355 M C 2.026 178.373 176.300 0.079 0.000 1.068 355 M CA 1.002 56.337 55.300 0.058 0.000 1.118 355 M CB -0.877 31.761 32.600 0.064 0.000 1.395 355 M HN 0.419 nan 8.290 nan 0.000 0.435 356 E N -0.998 119.257 120.200 0.091 0.000 2.502 356 E HA -0.011 4.307 4.350 -0.054 0.000 0.194 356 E C 0.244 176.885 176.600 0.068 0.000 1.062 356 E CA 0.328 56.776 56.400 0.080 0.000 0.867 356 E CB -0.507 29.245 29.700 0.087 0.000 0.888 356 E HN 0.417 nan 8.360 nan 0.000 0.510 357 N N 0.490 119.233 118.700 0.072 0.000 2.389 357 N HA 0.161 4.868 4.740 -0.054 0.000 0.260 357 N C 0.607 176.168 175.510 0.084 0.000 1.191 357 N CA 0.631 53.724 53.050 0.073 0.000 0.885 357 N CB 1.385 39.917 38.487 0.075 0.000 1.162 357 N HN 0.395 nan 8.380 nan 0.000 0.512 358 G N 1.404 110.251 108.800 0.079 0.000 2.780 358 G HA2 -0.191 3.736 3.960 -0.054 0.000 0.237 358 G HA3 -0.191 3.736 3.960 -0.054 0.000 0.237 358 G C -2.395 172.569 174.900 0.107 0.000 1.965 358 G CA -0.626 44.525 45.100 0.085 0.000 1.577 358 G HN 0.267 nan 8.290 nan 0.000 0.543 359 P HA 0.334 nan 4.420 nan 0.000 0.280 359 P C 0.517 177.873 177.300 0.093 0.000 1.300 359 P CA 0.104 63.256 63.100 0.087 0.000 0.785 359 P CB 1.492 33.199 31.700 0.011 0.000 0.874 360 K N 1.934 122.394 120.400 0.100 0.000 1.987 360 K HA -0.196 4.091 4.320 -0.054 0.000 0.216 360 K C 1.828 178.448 176.600 0.034 0.000 1.051 360 K CA 1.257 57.591 56.287 0.078 0.000 0.942 360 K CB -0.577 31.988 32.500 0.109 0.000 0.722 360 K HN 0.262 nan 8.250 nan 0.000 0.444 361 L N 1.161 122.394 121.223 0.017 0.000 2.046 361 L HA -0.121 4.186 4.340 -0.054 0.000 0.208 361 L C 2.288 179.050 176.870 -0.179 0.000 1.077 361 L CA 1.863 56.645 54.840 -0.097 0.000 0.747 361 L CB -0.815 41.063 42.059 -0.301 0.000 0.896 361 L HN 0.218 nan 8.230 nan 0.000 0.432 362 A N -1.416 121.233 122.820 -0.285 0.000 1.917 362 A HA -0.240 4.047 4.320 -0.054 0.000 0.219 362 A C 2.393 179.955 177.584 -0.038 0.000 1.182 362 A CA 2.290 54.030 52.037 -0.495 0.000 0.633 362 A CB -1.022 17.644 19.000 -0.556 0.000 0.819 362 A HN 0.553 nan 8.150 nan 0.000 0.448 363 S N -1.016 114.767 115.700 0.138 0.000 2.355 363 S HA -0.149 4.289 4.470 -0.054 0.000 0.222 363 S C 2.074 176.696 174.600 0.037 0.000 1.031 363 S CA 1.237 59.524 58.200 0.145 0.000 0.993 363 S CB -0.373 62.885 63.200 0.096 0.000 0.859 363 S HN 0.663 nan 8.310 nan 0.000 0.453 364 R N 0.985 121.489 120.500 0.007 0.000 2.103 364 R HA -0.105 4.202 4.340 -0.054 0.000 0.242 364 R C 2.154 178.516 176.300 0.102 0.000 1.142 364 R CA 1.538 57.634 56.100 -0.006 0.000 0.960 364 R CB -0.459 29.780 30.300 -0.102 0.000 0.858 364 R HN 0.388 nan 8.270 nan 0.000 0.439 365 I N 0.599 121.234 120.570 0.109 0.000 2.142 365 I HA -0.302 3.835 4.170 -0.054 0.000 0.240 365 I C 2.402 178.569 176.117 0.083 0.000 1.078 365 I CA 0.910 62.292 61.300 0.137 0.000 1.343 365 I CB -0.387 37.587 38.000 -0.045 0.000 1.046 365 I HN 0.272 nan 8.210 nan 0.000 0.405 366 L N 0.272 121.525 121.223 0.050 0.000 2.042 366 L HA -0.222 4.086 4.340 -0.054 0.000 0.210 366 L C 2.605 179.494 176.870 0.032 0.000 1.076 366 L CA 2.048 56.921 54.840 0.054 0.000 0.749 366 L CB -0.740 41.371 42.059 0.087 0.000 0.893 366 L HN 0.156 nan 8.230 nan 0.000 0.432 367 S N -0.957 114.759 115.700 0.027 0.000 2.368 367 S HA -0.238 4.199 4.470 -0.054 0.000 0.225 367 S C 2.128 176.761 174.600 0.055 0.000 1.030 367 S CA 1.596 59.807 58.200 0.019 0.000 0.999 367 S CB -0.297 62.904 63.200 0.002 0.000 0.844 367 S HN 0.509 nan 8.310 nan 0.000 0.459 368 K N 1.226 121.691 120.400 0.109 0.000 2.001 368 K HA 0.102 4.389 4.320 -0.054 0.000 0.208 368 K C 2.050 178.712 176.600 0.104 0.000 1.048 368 K CA 1.556 57.932 56.287 0.149 0.000 0.932 368 K CB -0.837 31.837 32.500 0.291 0.000 0.715 368 K HN 0.417 nan 8.250 nan 0.000 0.437 369 L N 0.629 121.904 121.223 0.086 0.000 2.013 369 L HA -0.240 4.068 4.340 -0.054 0.000 0.212 369 L C 2.448 179.240 176.870 -0.129 0.000 1.073 369 L CA 2.105 56.945 54.840 -0.001 0.000 0.753 369 L CB -1.094 40.935 42.059 -0.051 0.000 0.890 369 L HN 0.471 nan 8.230 nan 0.000 0.432 370 T N -4.309 110.212 114.554 -0.055 0.000 2.821 370 T HA -0.152 4.165 4.350 -0.054 0.000 0.267 370 T C 1.461 176.207 174.700 0.077 0.000 1.046 370 T CA 1.193 63.292 62.100 -0.001 0.000 1.139 370 T CB -0.415 68.541 68.868 0.146 0.000 0.871 370 T HN 0.167 nan 8.240 nan 0.000 0.454 371 D N 1.321 121.756 120.400 0.059 0.000 2.149 371 D HA 0.003 4.611 4.640 -0.054 0.000 0.198 371 D C 1.903 178.231 176.300 0.047 0.000 0.990 371 D CA 0.811 54.850 54.000 0.065 0.000 0.839 371 D CB -0.320 40.509 40.800 0.048 0.000 0.948 371 D HN 0.472 nan 8.370 nan 0.000 0.460 372 I N 0.155 120.736 120.570 0.018 0.000 2.333 372 I HA -0.195 3.942 4.170 -0.054 0.000 0.246 372 I C 2.236 178.326 176.117 -0.046 0.000 1.106 372 I CA 0.693 62.015 61.300 0.038 0.000 1.411 372 I CB -0.151 37.943 38.000 0.156 0.000 1.082 372 I HN -0.038 nan 8.210 nan 0.000 0.420 373 Q N 0.110 119.721 119.800 -0.314 0.000 2.084 373 Q HA -0.191 4.117 4.340 -0.054 0.000 0.202 373 Q C 1.269 176.898 176.000 -0.619 0.000 0.978 373 Q CA 1.668 56.999 55.803 -0.787 0.000 0.844 373 Q CB -0.145 27.486 28.738 -1.845 0.000 0.898 373 Q HN 0.543 nan 8.270 nan 0.000 0.426 374 Y N -0.459 119.716 120.300 -0.208 0.000 2.470 374 Y HA 0.220 4.733 4.550 -0.062 0.000 0.302 374 Y C 1.345 177.244 175.900 -0.002 0.000 1.194 374 Y CA 0.235 58.311 58.100 -0.039 0.000 1.271 374 Y CB 0.254 38.712 38.460 -0.004 0.000 1.092 374 Y HN 0.212 nan 8.280 nan 0.000 0.513 375 G N 0.730 109.578 108.800 0.079 0.000 2.187 375 G HA2 -0.391 3.537 3.960 -0.054 0.000 0.261 375 G HA3 -0.391 3.537 3.960 -0.054 0.000 0.261 375 G C 1.312 176.256 174.900 0.072 0.000 1.000 375 G CA 0.436 45.580 45.100 0.073 0.000 0.718 375 G HN 0.492 nan 8.290 nan 0.000 0.519 376 R N 0.081 120.630 120.500 0.083 0.000 2.339 376 R HA 0.136 4.443 4.340 -0.054 0.000 0.199 376 R C 0.754 177.075 176.300 0.036 0.000 1.018 376 R CA 0.993 57.127 56.100 0.057 0.000 1.036 376 R CB 0.254 30.586 30.300 0.053 0.000 0.899 376 R HN 0.640 nan 8.270 nan 0.000 0.473 377 E N -0.003 120.217 120.200 0.033 0.000 2.347 377 E HA 0.187 4.505 4.350 -0.054 0.000 0.285 377 E C -1.615 174.988 176.600 0.006 0.000 0.925 377 E CA -0.120 56.288 56.400 0.015 0.000 0.779 377 E CB 1.568 31.275 29.700 0.012 0.000 1.233 377 E HN 0.127 nan 8.360 nan 0.000 0.414 378 E N 3.159 123.354 120.200 -0.008 0.000 2.283 378 E HA 0.556 4.873 4.350 -0.054 0.000 0.278 378 E C -0.471 176.094 176.600 -0.058 0.000 1.027 378 E CA -0.319 56.070 56.400 -0.017 0.000 0.843 378 E CB 1.538 31.230 29.700 -0.014 0.000 1.062 378 E HN 0.524 nan 8.360 nan 0.000 0.401 379 R N 1.101 121.562 120.500 -0.065 0.000 2.725 379 R HA 0.120 4.427 4.340 -0.054 0.000 0.254 379 R C -0.852 175.388 176.300 -0.099 0.000 1.076 379 R CA 0.137 56.145 56.100 -0.153 0.000 0.940 379 R CB 1.140 31.263 30.300 -0.295 0.000 1.260 379 R HN 0.747 nan 8.270 nan 0.000 0.466 380 D N 2.351 122.681 120.400 -0.118 0.000 2.429 380 D HA -0.149 4.459 4.640 -0.054 0.000 0.237 380 D C 0.345 176.724 176.300 0.132 0.000 1.045 380 D CA 0.488 54.483 54.000 -0.010 0.000 0.974 380 D CB 0.058 40.853 40.800 -0.008 0.000 0.871 380 D HN 0.445 nan 8.370 nan 0.000 0.525 381 W N 1.017 122.264 121.300 -0.089 0.000 3.197 381 W HA 0.227 4.854 4.660 -0.055 0.000 0.274 381 W C 0.475 176.869 176.519 -0.209 0.000 1.297 381 W CA -0.049 57.165 57.345 -0.218 0.000 1.662 381 W CB -0.670 28.637 29.460 -0.255 0.000 1.106 381 W HN -0.002 nan 8.180 nan 0.000 0.663 382 T N -1.419 113.226 114.554 0.152 0.000 2.912 382 T HA 0.692 5.009 4.350 -0.054 0.000 0.288 382 T C -0.524 174.225 174.700 0.081 0.000 1.030 382 T CA -0.603 61.578 62.100 0.135 0.000 1.020 382 T CB 2.563 71.528 68.868 0.162 0.000 1.056 382 T HN -0.289 nan 8.240 nan 0.000 0.480 383 I N 2.313 122.931 120.570 0.081 0.000 2.474 383 I HA 0.414 4.551 4.170 -0.054 0.000 0.294 383 I C 0.008 176.164 176.117 0.064 0.000 1.005 383 I CA -1.127 60.207 61.300 0.056 0.000 1.113 383 I CB 1.958 39.982 38.000 0.040 0.000 1.289 383 I HN 0.575 nan 8.210 nan 0.000 0.436 384 V N 6.147 126.091 119.914 0.050 0.000 2.686 384 V HA 0.333 4.421 4.120 -0.054 0.000 0.295 384 V C 0.927 177.047 176.094 0.043 0.000 1.057 384 V CA -0.700 61.630 62.300 0.050 0.000 1.012 384 V CB 1.208 33.056 31.823 0.041 0.000 1.006 384 V HN 0.610 nan 8.190 nan 0.000 0.477 385 L N 0.000 121.251 121.223 0.046 0.000 2.949 385 L HA 0.000 4.307 4.340 -0.054 0.000 0.249 385 L CA 0.000 54.864 54.840 0.039 0.000 0.813 385 L CB 0.000 42.081 42.059 0.036 0.000 0.961 385 L HN 0.000 nan 8.230 nan 0.000 0.502