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 2wr5_1_B DATA FIRST_RESID 6 DATA SEQUENCE QIcIGYHANN STEKVDTILE RNVTVTHAKD ILEKTHNGKL cRLSGIPPLE DATA SEQUENCE LGDcSIAGWL LGNPEcDRLL SVPEWSYIVE KENPTNGLcY PGSFNDYEEL DATA SEQUENCE KHLLTSVTHF EKIKILPRDQ WTQHTTTGGS RAcAVXGNPS FFRNMVWLTK DATA SEQUENCE KGSNYPVAKR SYNNTSGEQM LIIWGIHYPN DDTEQRTLYQ NVGTYVSVGT DATA SEQUENCE STLNKRSIPE IATRPKVNGQ GGRMEFSWTL LETWDVINFE STGNLIAPEY DATA SEQUENCE GFKISKRGSS GIMKTEKTLE NcETKcQTPL GAINTTLPFH NIHPLTIGEc DATA SEQUENCE PKYVKSDRLV LATGLRNVPX XXXXGLFGAI AGFIEGGWQG MVDGWYGYHH DATA SEQUENCE SNDQGSGYAA DKESTQKAFD GITNKVNSVI AKMNTQFEAV GKEFSNLERR DATA SEQUENCE LENLNKKMED GFLDVWTYNA ELLVLMENER TLDFHDSNVK NLYDKVRMQL DATA SEQUENCE RDNVKELGNG cFEFYHKcDD EcMNSVKNGT YDYPKYEEES K 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.126 176.000 0.211 0.000 1.003 6 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 6 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 7 I N 3.217 123.874 120.570 0.145 0.000 2.569 7 I HA 0.589 4.762 4.170 0.004 0.000 0.290 7 I C -1.373 174.916 176.117 0.287 0.000 1.088 7 I CA -0.686 60.762 61.300 0.246 0.000 1.047 7 I CB 1.657 39.816 38.000 0.264 0.000 1.237 7 I HN 0.879 nan 8.210 nan 0.000 0.421 8 c N 6.951 125.766 118.600 0.359 0.000 2.563 8 c HA 0.634 5.206 4.570 0.004 0.000 0.314 8 c C -0.153 174.266 174.090 0.548 0.000 1.199 8 c CA -0.859 55.698 56.329 0.381 0.000 1.564 8 c CB 1.556 44.260 42.510 0.323 0.000 2.173 8 c HN 0.425 nan 8.230 nan 0.000 0.485 9 I N 2.627 123.465 120.570 0.445 0.000 2.385 9 I HA 0.748 4.920 4.170 0.004 0.000 0.294 9 I C 0.671 176.831 176.117 0.071 0.000 0.988 9 I CA 0.481 61.984 61.300 0.339 0.000 1.265 9 I CB 0.708 38.921 38.000 0.354 0.000 1.388 9 I HN 0.962 nan 8.210 nan 0.000 0.480 10 G N 5.195 113.796 108.800 -0.332 0.000 2.606 10 G HA2 0.657 4.620 3.960 0.004 0.000 0.300 10 G HA3 0.657 4.620 3.960 0.004 0.000 0.300 10 G C -1.960 172.441 174.900 -0.831 0.000 1.360 10 G CA -0.505 43.908 45.100 -1.145 0.000 0.783 10 G HN 0.499 nan 8.290 nan 0.000 0.484 11 Y N -1.925 117.881 120.300 -0.824 0.000 2.634 11 Y HA 0.789 5.342 4.550 0.004 0.000 0.340 11 Y C -0.084 175.689 175.900 -0.212 0.000 1.058 11 Y CA -1.605 56.310 58.100 -0.310 0.000 1.081 11 Y CB 0.872 39.235 38.460 -0.161 0.000 1.295 11 Y HN 0.773 nan 8.280 nan 0.000 0.487 12 H N 1.114 120.240 119.070 0.093 0.000 2.790 12 H HA 0.641 5.199 4.556 0.004 0.000 0.358 12 H C -0.929 174.435 175.328 0.060 0.000 1.103 12 H CA 0.356 56.455 56.048 0.086 0.000 1.426 12 H CB 0.682 30.551 29.762 0.179 0.000 1.424 12 H HN 1.017 nan 8.280 nan 0.000 0.599 13 A N 4.203 126.656 122.820 -0.612 0.000 2.566 13 A HA 0.609 4.932 4.320 0.004 0.000 0.292 13 A C -0.949 176.225 177.584 -0.683 0.000 1.112 13 A CA -0.355 51.363 52.037 -0.531 0.000 0.707 13 A CB 1.539 20.399 19.000 -0.233 0.000 1.302 13 A HN 1.007 nan 8.150 nan 0.000 0.409 14 N N -0.855 117.608 118.700 -0.395 0.000 3.526 14 N HA 0.250 4.993 4.740 0.004 0.000 0.328 14 N C -0.692 174.751 175.510 -0.112 0.000 1.601 14 N CA -0.125 52.801 53.050 -0.207 0.000 0.834 14 N CB 0.060 38.476 38.487 -0.118 0.000 1.983 14 N HN 0.436 nan 8.380 nan 0.000 0.579 15 N N -1.289 117.378 118.700 -0.055 0.000 2.279 15 N HA 0.149 4.891 4.740 0.004 0.000 0.226 15 N C -0.549 174.943 175.510 -0.030 0.000 1.126 15 N CA -0.378 52.650 53.050 -0.037 0.000 0.846 15 N CB -0.172 38.305 38.487 -0.016 0.000 1.050 15 N HN 0.498 nan 8.380 nan 0.000 0.502 16 S N 0.065 115.738 115.700 -0.044 0.000 2.579 16 S HA 0.202 4.675 4.470 0.004 0.000 0.275 16 S C 0.928 175.509 174.600 -0.032 0.000 1.345 16 S CA 0.217 58.398 58.200 -0.032 0.000 1.031 16 S CB 0.383 63.553 63.200 -0.051 0.000 0.892 16 S HN 0.508 nan 8.310 nan 0.000 0.529 17 T N 0.121 114.665 114.554 -0.016 0.000 3.170 17 T HA 0.293 4.646 4.350 0.004 0.000 0.288 17 T C 0.065 174.758 174.700 -0.010 0.000 0.992 17 T CA -0.439 61.652 62.100 -0.016 0.000 0.909 17 T CB -0.082 68.780 68.868 -0.011 0.000 1.133 17 T HN 0.598 nan 8.240 nan 0.000 0.530 18 E N 2.433 122.630 120.200 -0.005 0.000 2.465 18 E HA 0.172 4.525 4.350 0.004 0.000 0.260 18 E C -0.382 176.215 176.600 -0.004 0.000 0.980 18 E CA 0.568 56.971 56.400 0.005 0.000 0.927 18 E CB 0.399 30.111 29.700 0.021 0.000 0.934 18 E HN 0.360 nan 8.360 nan 0.000 0.459 19 K N 2.742 123.141 120.400 -0.002 0.000 2.316 19 K HA 0.541 4.863 4.320 0.004 0.000 0.251 19 K C -1.098 175.499 176.600 -0.005 0.000 0.934 19 K CA -1.078 55.203 56.287 -0.009 0.000 0.802 19 K CB 1.904 34.397 32.500 -0.012 0.000 1.171 19 K HN 0.419 nan 8.250 nan 0.000 0.426 20 V N -1.513 118.395 119.914 -0.009 0.000 3.078 20 V HA 0.574 4.696 4.120 0.004 0.000 0.311 20 V C -1.274 174.810 176.094 -0.017 0.000 1.138 20 V CA -0.966 61.328 62.300 -0.009 0.000 1.007 20 V CB 2.266 34.089 31.823 -0.001 0.000 1.045 20 V HN 0.571 nan 8.190 nan 0.000 0.432 21 D N 1.827 122.214 120.400 -0.022 0.000 2.248 21 D HA 0.723 5.365 4.640 0.004 0.000 0.246 21 D C 0.168 176.451 176.300 -0.029 0.000 1.027 21 D CA 0.115 54.098 54.000 -0.028 0.000 0.853 21 D CB 2.134 42.913 40.800 -0.035 0.000 1.243 21 D HN 1.114 nan 8.370 nan 0.000 0.462 22 T N -1.552 112.985 114.554 -0.029 0.000 2.905 22 T HA 0.363 4.716 4.350 0.004 0.000 0.283 22 T C 1.500 176.179 174.700 -0.036 0.000 1.031 22 T CA -0.731 61.352 62.100 -0.029 0.000 1.002 22 T CB 0.806 69.661 68.868 -0.022 0.000 1.200 22 T HN 0.096 nan 8.240 nan 0.000 0.560 23 I N 0.277 120.825 120.570 -0.036 0.000 2.264 23 I HA -0.069 4.104 4.170 0.004 0.000 0.248 23 I C 2.143 178.241 176.117 -0.033 0.000 1.111 23 I CA 1.553 62.830 61.300 -0.039 0.000 1.382 23 I CB -0.880 37.099 38.000 -0.036 0.000 1.060 23 I HN 0.626 nan 8.210 nan 0.000 0.418 24 L N -0.759 120.447 121.223 -0.029 0.000 2.354 24 L HA 0.090 4.432 4.340 0.004 0.000 0.212 24 L C 0.436 177.289 176.870 -0.027 0.000 1.091 24 L CA 0.388 55.211 54.840 -0.027 0.000 0.828 24 L CB 0.065 42.108 42.059 -0.027 0.000 0.973 24 L HN 0.163 nan 8.230 nan 0.000 0.461 25 E N -0.424 119.759 120.200 -0.027 0.000 2.369 25 E HA 0.507 4.860 4.350 0.004 0.000 0.270 25 E C -0.896 175.688 176.600 -0.027 0.000 0.909 25 E CA -0.943 55.441 56.400 -0.027 0.000 0.775 25 E CB 2.210 31.893 29.700 -0.028 0.000 1.270 25 E HN -0.075 nan 8.360 nan 0.000 0.445 26 R N 1.019 121.503 120.500 -0.026 0.000 2.873 26 R HA 0.375 4.718 4.340 0.004 0.000 0.264 26 R C -0.286 176.000 176.300 -0.024 0.000 1.026 26 R CA -1.194 54.891 56.100 -0.025 0.000 1.002 26 R CB 0.501 30.787 30.300 -0.024 0.000 1.174 26 R HN 0.626 nan 8.270 nan 0.000 0.488 27 N N -0.858 117.828 118.700 -0.023 0.000 2.727 27 N HA -0.158 4.584 4.740 0.004 0.000 0.249 27 N C -1.129 174.367 175.510 -0.023 0.000 1.048 27 N CA 0.518 53.555 53.050 -0.021 0.000 0.714 27 N CB -0.881 37.594 38.487 -0.020 0.000 0.959 27 N HN 0.239 nan 8.380 nan 0.000 0.544 28 V N 0.522 120.422 119.914 -0.025 0.000 2.406 28 V HA 0.227 4.350 4.120 0.004 0.000 0.272 28 V C 0.918 176.994 176.094 -0.030 0.000 1.043 28 V CA -0.385 61.897 62.300 -0.029 0.000 0.915 28 V CB 1.543 33.348 31.823 -0.030 0.000 0.988 28 V HN 0.200 nan 8.190 nan 0.000 0.466 29 T N 5.095 119.628 114.554 -0.036 0.000 2.851 29 T HA 0.441 4.793 4.350 0.004 0.000 0.298 29 T C -0.125 174.543 174.700 -0.054 0.000 0.977 29 T CA -0.012 62.063 62.100 -0.040 0.000 1.126 29 T CB 1.326 70.168 68.868 -0.043 0.000 0.916 29 T HN 0.387 nan 8.240 nan 0.000 0.529 30 V N 2.694 122.576 119.914 -0.052 0.000 2.914 30 V HA 0.278 4.401 4.120 0.004 0.000 0.314 30 V C 1.296 177.330 176.094 -0.099 0.000 1.084 30 V CA -0.439 61.821 62.300 -0.066 0.000 0.963 30 V CB 2.365 34.172 31.823 -0.026 0.000 1.025 30 V HN 0.990 nan 8.190 nan 0.000 0.432 31 T N 1.888 116.348 114.554 -0.157 0.000 2.737 31 T HA 0.007 4.359 4.350 0.004 0.000 0.265 31 T C 0.032 174.479 174.700 -0.422 0.000 1.038 31 T CA 1.664 63.588 62.100 -0.293 0.000 1.144 31 T CB -0.174 68.519 68.868 -0.292 0.000 0.866 31 T HN 0.761 nan 8.240 nan 0.000 0.434 32 H N -1.596 117.547 119.070 0.121 0.000 2.930 32 H HA 0.684 5.242 4.556 0.004 0.000 0.371 32 H C -0.716 174.680 175.328 0.114 0.000 1.169 32 H CA -0.695 55.440 56.048 0.145 0.000 1.157 32 H CB 1.914 31.820 29.762 0.241 0.000 1.789 32 H HN 0.294 nan 8.280 nan 0.000 0.547 33 A N 1.452 124.407 122.820 0.226 0.000 2.602 33 A HA 0.673 4.996 4.320 0.004 0.000 0.290 33 A C -1.545 176.111 177.584 0.121 0.000 1.114 33 A CA -0.846 51.279 52.037 0.146 0.000 0.683 33 A CB 2.032 21.087 19.000 0.092 0.000 1.281 33 A HN 0.577 nan 8.150 nan 0.000 0.416 34 K N 1.099 121.556 120.400 0.096 0.000 2.545 34 K HA 0.380 4.702 4.320 0.004 0.000 0.252 34 K C -1.587 175.053 176.600 0.066 0.000 0.948 34 K CA -0.507 55.827 56.287 0.078 0.000 0.827 34 K CB 1.330 33.877 32.500 0.079 0.000 1.128 34 K HN 0.748 nan 8.250 nan 0.000 0.429 35 D N 3.977 124.411 120.400 0.058 0.000 2.390 35 D HA 0.051 4.693 4.640 0.004 0.000 0.249 35 D C 0.705 177.046 176.300 0.068 0.000 1.144 35 D CA -0.142 53.891 54.000 0.054 0.000 0.880 35 D CB 0.691 41.518 40.800 0.045 0.000 1.182 35 D HN 0.593 nan 8.370 nan 0.000 0.451 36 I N 1.152 121.774 120.570 0.086 0.000 3.856 36 I HA 0.338 4.510 4.170 0.004 0.000 0.330 36 I C -0.796 175.427 176.117 0.177 0.000 1.546 36 I CA -0.581 60.796 61.300 0.129 0.000 1.132 36 I CB 0.304 38.404 38.000 0.168 0.000 1.157 36 I HN 0.076 nan 8.210 nan 0.000 0.440 37 L N 1.865 123.161 121.223 0.123 0.000 2.319 37 L HA 0.557 4.900 4.340 0.004 0.000 0.281 37 L C -0.177 176.759 176.870 0.111 0.000 1.005 37 L CA -0.320 54.598 54.840 0.130 0.000 0.828 37 L CB 1.375 43.470 42.059 0.059 0.000 1.227 37 L HN 0.122 nan 8.230 nan 0.000 0.415 38 E N 3.784 124.069 120.200 0.142 0.000 2.290 38 E HA 0.185 4.538 4.350 0.004 0.000 0.277 38 E C -0.134 176.551 176.600 0.142 0.000 1.035 38 E CA 0.645 57.119 56.400 0.123 0.000 0.873 38 E CB 0.798 30.570 29.700 0.119 0.000 1.029 38 E HN 0.585 nan 8.360 nan 0.000 0.419 39 K N 2.077 122.535 120.400 0.097 0.000 2.477 39 K HA 0.120 4.443 4.320 0.004 0.000 0.208 39 K C -0.392 176.249 176.600 0.068 0.000 1.117 39 K CA 0.261 56.605 56.287 0.095 0.000 1.039 39 K CB 0.816 33.352 32.500 0.059 0.000 0.937 39 K HN 0.648 nan 8.250 nan 0.000 0.570 40 T N -0.324 114.254 114.554 0.040 0.000 2.829 40 T HA 0.447 4.799 4.350 0.004 0.000 0.280 40 T C -0.529 174.172 174.700 0.002 0.000 0.999 40 T CA -0.832 61.245 62.100 -0.039 0.000 0.983 40 T CB 1.294 70.129 68.868 -0.054 0.000 0.968 40 T HN 0.204 nan 8.240 nan 0.000 0.446 41 H N 0.852 119.929 119.070 0.011 0.000 2.855 41 H HA 0.639 5.197 4.556 0.004 0.000 0.363 41 H C 0.622 175.944 175.328 -0.010 0.000 1.185 41 H CA -1.102 54.941 56.048 -0.009 0.000 1.174 41 H CB 0.847 30.601 29.762 -0.013 0.000 1.857 41 H HN 0.477 nan 8.280 nan 0.000 0.565 42 N N -0.187 118.619 118.700 0.178 0.000 2.336 42 N HA 0.078 4.820 4.740 0.004 0.000 0.189 42 N C 1.316 176.917 175.510 0.151 0.000 1.113 42 N CA 0.382 53.491 53.050 0.098 0.000 0.858 42 N CB -0.066 38.449 38.487 0.048 0.000 0.970 42 N HN 1.133 nan 8.380 nan 0.000 0.471 43 G N -0.072 108.936 108.800 0.347 0.000 2.228 43 G HA2 -0.385 3.577 3.960 0.004 0.000 0.270 43 G HA3 -0.385 3.577 3.960 0.004 0.000 0.270 43 G C 0.013 174.951 174.900 0.064 0.000 0.976 43 G CA 0.972 46.202 45.100 0.216 0.000 0.636 43 G HN 0.544 nan 8.290 nan 0.000 0.542 44 K N -0.651 119.777 120.400 0.046 0.000 2.090 44 K HA 0.700 5.022 4.320 0.004 0.000 0.250 44 K C -0.046 176.550 176.600 -0.007 0.000 1.004 44 K CA -0.714 55.581 56.287 0.013 0.000 0.919 44 K CB 1.405 33.913 32.500 0.014 0.000 1.045 44 K HN 0.134 nan 8.250 nan 0.000 0.471 45 L N 2.434 123.652 121.223 -0.007 0.000 2.294 45 L HA 0.310 4.652 4.340 0.004 0.000 0.283 45 L C -1.032 175.857 176.870 0.032 0.000 1.015 45 L CA -0.464 54.379 54.840 0.005 0.000 0.831 45 L CB 0.449 42.506 42.059 -0.004 0.000 1.217 45 L HN 0.734 nan 8.230 nan 0.000 0.420 46 c N 2.766 121.399 118.600 0.055 0.000 2.604 46 c HA 0.656 5.228 4.570 0.004 0.000 0.416 46 c C 0.123 174.283 174.090 0.117 0.000 1.566 46 c CA -0.829 55.534 56.329 0.057 0.000 1.812 46 c CB 1.597 44.124 42.510 0.030 0.000 2.028 46 c HN 0.852 nan 8.230 nan 0.000 0.489 47 R N 0.212 120.766 120.500 0.090 0.000 2.604 47 R HA 0.722 5.064 4.340 0.004 0.000 0.287 47 R C -1.645 174.729 176.300 0.122 0.000 0.970 47 R CA -0.494 55.681 56.100 0.125 0.000 0.946 47 R CB 0.609 30.948 30.300 0.066 0.000 1.127 47 R HN 0.493 nan 8.270 nan 0.000 0.473 48 L N 3.071 124.399 121.223 0.176 0.000 2.270 48 L HA 0.214 4.556 4.340 0.004 0.000 0.286 48 L C -0.395 176.530 176.870 0.090 0.000 1.059 48 L CA 0.601 55.519 54.840 0.131 0.000 0.839 48 L CB 0.999 43.170 42.059 0.187 0.000 1.221 48 L HN 0.988 nan 8.230 nan 0.000 0.431 49 S N 3.372 119.106 115.700 0.056 0.000 3.706 49 S HA -0.155 4.317 4.470 0.004 0.000 0.363 49 S C 1.245 175.861 174.600 0.026 0.000 0.999 49 S CA 1.048 59.268 58.200 0.033 0.000 1.143 49 S CB -1.710 61.505 63.200 0.026 0.000 0.902 49 S HN 1.453 nan 8.310 nan 0.000 0.476 50 G N -0.392 108.427 108.800 0.032 0.000 2.241 50 G HA2 -0.278 3.684 3.960 0.004 0.000 0.244 50 G HA3 -0.278 3.684 3.960 0.004 0.000 0.244 50 G C 0.020 174.939 174.900 0.031 0.000 0.998 50 G CA 0.135 45.250 45.100 0.025 0.000 0.621 50 G HN 0.752 nan 8.290 nan 0.000 0.519 51 I N 2.465 123.062 120.570 0.045 0.000 2.339 51 I HA 0.329 4.501 4.170 0.004 0.000 0.290 51 I C -2.169 173.994 176.117 0.076 0.000 0.994 51 I CA -2.301 59.029 61.300 0.050 0.000 1.191 51 I CB 1.968 39.989 38.000 0.034 0.000 1.343 51 I HN -0.121 nan 8.210 nan 0.000 0.458 52 P HA 0.200 nan 4.420 nan 0.000 0.273 52 P C -2.612 174.646 177.300 -0.071 0.000 1.250 52 P CA -1.213 61.886 63.100 -0.001 0.000 0.793 52 P CB -0.167 31.522 31.700 -0.018 0.000 1.011 53 P HA 0.247 nan 4.420 nan 0.000 0.290 53 P C -0.964 176.047 177.300 -0.480 0.000 1.275 53 P CA -0.572 62.135 63.100 -0.655 0.000 0.841 53 P CB 0.445 31.436 31.700 -1.180 0.000 1.042 54 L N 2.544 123.374 121.223 -0.655 0.000 2.369 54 L HA 0.187 4.529 4.340 0.004 0.000 0.279 54 L C -0.101 176.313 176.870 -0.760 0.000 1.108 54 L CA 0.513 54.832 54.840 -0.868 0.000 0.852 54 L CB -0.580 40.456 42.059 -1.706 0.000 1.169 54 L HN 0.288 nan 8.230 nan 0.000 0.452 55 E N 5.862 125.715 120.200 -0.578 0.000 2.174 55 E HA 0.212 4.565 4.350 0.004 0.000 0.282 55 E C 0.238 176.543 176.600 -0.491 0.000 0.992 55 E CA -0.305 55.817 56.400 -0.464 0.000 0.803 55 E CB 1.450 30.959 29.700 -0.319 0.000 1.090 55 E HN 0.706 nan 8.360 nan 0.000 0.396 56 L N 2.658 123.610 121.223 -0.452 0.000 2.607 56 L HA 0.170 4.512 4.340 0.004 0.000 0.228 56 L C 1.319 178.030 176.870 -0.266 0.000 1.123 56 L CA 0.107 54.687 54.840 -0.433 0.000 0.890 56 L CB -0.508 41.291 42.059 -0.434 0.000 1.103 56 L HN 0.929 nan 8.230 nan 0.000 0.468 57 G N 2.404 111.073 108.800 -0.218 0.000 2.651 57 G HA2 -0.413 3.549 3.960 0.004 0.000 0.315 57 G HA3 -0.413 3.549 3.960 0.004 0.000 0.315 57 G C 0.127 174.953 174.900 -0.124 0.000 1.258 57 G CA 0.682 45.694 45.100 -0.147 0.000 1.002 57 G HN 0.565 nan 8.290 nan 0.000 0.551 58 D N 0.170 120.515 120.400 -0.091 0.000 2.894 58 D HA 0.463 5.106 4.640 0.004 0.000 0.273 58 D C 0.372 176.639 176.300 -0.055 0.000 1.328 58 D CA -0.315 53.643 54.000 -0.070 0.000 0.845 58 D CB -0.455 40.317 40.800 -0.048 0.000 1.072 58 D HN 0.532 nan 8.370 nan 0.000 0.484 59 c N 0.398 118.953 118.600 -0.074 0.000 2.349 59 c HA 0.812 5.384 4.570 0.004 0.000 0.361 59 c C 0.756 174.813 174.090 -0.055 0.000 1.189 59 c CA -0.609 55.696 56.329 -0.041 0.000 2.155 59 c CB 1.390 43.889 42.510 -0.019 0.000 2.336 59 c HN 0.549 nan 8.230 nan 0.000 0.540 60 S N 0.282 115.976 115.700 -0.009 0.000 2.690 60 S HA 0.521 4.993 4.470 0.004 0.000 0.291 60 S C 0.751 175.366 174.600 0.025 0.000 1.138 60 S CA -0.539 57.660 58.200 -0.002 0.000 1.013 60 S CB 0.476 63.704 63.200 0.047 0.000 1.053 60 S HN 0.572 nan 8.310 nan 0.000 0.539 61 I N 1.375 121.951 120.570 0.010 0.000 2.194 61 I HA -0.234 3.939 4.170 0.004 0.000 0.246 61 I C 2.844 178.981 176.117 0.033 0.000 1.093 61 I CA 1.880 63.218 61.300 0.064 0.000 1.355 61 I CB -0.754 37.205 38.000 -0.068 0.000 1.046 61 I HN 0.905 nan 8.210 nan 0.000 0.413 62 A N 0.542 123.346 122.820 -0.028 0.000 1.873 62 A HA -0.206 4.116 4.320 0.004 0.000 0.218 62 A C 2.444 179.946 177.584 -0.136 0.000 1.193 62 A CA 2.154 54.027 52.037 -0.274 0.000 0.629 62 A CB -1.599 17.116 19.000 -0.475 0.000 0.826 62 A HN 0.475 nan 8.150 nan 0.000 0.447 63 G N -2.133 106.655 108.800 -0.020 0.000 2.422 63 G HA2 -0.225 3.738 3.960 0.004 0.000 0.218 63 G HA3 -0.225 3.738 3.960 0.004 0.000 0.218 63 G C 1.343 176.288 174.900 0.075 0.000 1.140 63 G CA 1.096 46.226 45.100 0.051 0.000 0.775 63 G HN 0.709 nan 8.290 nan 0.000 0.545 64 W N 1.249 122.474 121.300 -0.125 0.000 2.378 64 W HA 0.092 4.754 4.660 0.003 0.000 0.313 64 W C 2.195 178.635 176.519 -0.131 0.000 1.197 64 W CA 1.011 58.272 57.345 -0.140 0.000 1.304 64 W CB -0.554 28.778 29.460 -0.213 0.000 1.148 64 W HN 0.116 nan 8.180 nan 0.000 0.494 65 L N 0.286 121.208 121.223 -0.501 0.000 2.017 65 L HA -0.230 4.113 4.340 0.004 0.000 0.208 65 L C 2.618 179.296 176.870 -0.320 0.000 1.073 65 L CA 1.332 55.765 54.840 -0.678 0.000 0.745 65 L CB -1.079 40.631 42.059 -0.582 0.000 0.894 65 L HN 0.023 nan 8.230 nan 0.000 0.432 66 L N -0.270 120.770 121.223 -0.304 0.000 2.131 66 L HA -0.061 4.281 4.340 0.004 0.000 0.210 66 L C 1.190 177.987 176.870 -0.122 0.000 1.092 66 L CA 0.937 55.546 54.840 -0.384 0.000 0.759 66 L CB -0.699 40.806 42.059 -0.924 0.000 0.903 66 L HN 0.557 nan 8.230 nan 0.000 0.435 67 G N 0.846 109.620 108.800 -0.042 0.000 2.526 67 G HA2 -0.228 3.735 3.960 0.004 0.000 0.225 67 G HA3 -0.228 3.735 3.960 0.004 0.000 0.225 67 G C -0.141 174.827 174.900 0.114 0.000 1.120 67 G CA -0.236 44.879 45.100 0.026 0.000 0.904 67 G HN 0.307 nan 8.290 nan 0.000 0.498 68 N N 0.484 119.281 118.700 0.163 0.000 2.412 68 N HA 0.178 4.921 4.740 0.004 0.000 0.258 68 N C -0.552 174.977 175.510 0.030 0.000 1.236 68 N CA -1.169 51.944 53.050 0.105 0.000 0.882 68 N CB 1.137 39.697 38.487 0.122 0.000 1.066 68 N HN 0.108 nan 8.380 nan 0.000 0.465 69 P HA -0.051 nan 4.420 nan 0.000 0.225 69 P C 0.302 177.606 177.300 0.007 0.000 1.148 69 P CA 0.950 64.048 63.100 -0.003 0.000 0.779 69 P CB 0.301 31.991 31.700 -0.017 0.000 0.780 70 E N -1.601 118.602 120.200 0.006 0.000 2.511 70 E HA 0.001 4.353 4.350 0.004 0.000 0.196 70 E C 0.574 177.182 176.600 0.014 0.000 1.066 70 E CA 0.412 56.817 56.400 0.007 0.000 0.871 70 E CB -0.663 29.039 29.700 0.003 0.000 0.863 70 E HN 0.298 nan 8.360 nan 0.000 0.520 71 c N 0.921 119.540 118.600 0.033 0.000 2.760 71 c HA 0.206 4.778 4.570 0.004 0.000 0.293 71 c C 1.515 175.637 174.090 0.054 0.000 1.383 71 c CA -0.812 55.547 56.329 0.050 0.000 1.771 71 c CB -0.467 42.106 42.510 0.106 0.000 2.353 71 c HN 0.207 nan 8.230 nan 0.000 0.578 72 D N 1.887 122.307 120.400 0.033 0.000 2.144 72 D HA -0.068 4.574 4.640 0.004 0.000 0.200 72 D C 2.377 178.692 176.300 0.024 0.000 0.978 72 D CA 1.348 55.366 54.000 0.030 0.000 0.833 72 D CB 0.051 40.863 40.800 0.020 0.000 0.961 72 D HN 0.566 nan 8.370 nan 0.000 0.470 73 R N 0.947 121.452 120.500 0.010 0.000 2.363 73 R HA 0.143 4.486 4.340 0.004 0.000 0.236 73 R C 1.734 178.024 176.300 -0.016 0.000 0.966 73 R CA -0.023 56.075 56.100 -0.003 0.000 1.100 73 R CB -1.380 28.913 30.300 -0.012 0.000 1.125 73 R HN 0.157 nan 8.270 nan 0.000 0.514 74 L N -0.515 120.706 121.223 -0.004 0.000 2.131 74 L HA 0.079 4.421 4.340 0.004 0.000 0.210 74 L C 0.404 177.227 176.870 -0.079 0.000 1.092 74 L CA 1.684 56.496 54.840 -0.046 0.000 0.759 74 L CB -0.621 41.439 42.059 0.002 0.000 0.903 74 L HN 0.639 nan 8.230 nan 0.000 0.435 75 L N 0.086 121.294 121.223 -0.026 0.000 2.805 75 L HA -0.191 4.152 4.340 0.004 0.000 0.688 75 L C -0.530 176.316 176.870 -0.039 0.000 1.050 75 L CA 0.422 55.243 54.840 -0.032 0.000 1.362 75 L CB -1.539 40.480 42.059 -0.066 0.000 1.968 75 L HN 0.168 nan 8.230 nan 0.000 0.923 76 S N 3.371 119.102 115.700 0.052 0.000 2.429 76 S HA 0.830 5.302 4.470 0.004 0.000 0.302 76 S C 0.139 174.817 174.600 0.130 0.000 1.115 76 S CA -0.063 58.202 58.200 0.108 0.000 1.095 76 S CB 0.874 64.263 63.200 0.315 0.000 0.987 76 S HN 1.394 nan 8.310 nan 0.000 0.474 77 V N 3.974 123.957 119.914 0.115 0.000 2.997 77 V HA 0.699 4.822 4.120 0.004 0.000 0.311 77 V C -2.136 174.139 176.094 0.303 0.000 1.066 77 V CA -1.740 60.658 62.300 0.164 0.000 1.039 77 V CB 0.830 32.722 31.823 0.116 0.000 1.081 77 V HN 0.684 nan 8.190 nan 0.000 0.467 78 P HA 0.316 nan 4.420 nan 0.000 0.275 78 P C 0.496 177.814 177.300 0.030 0.000 1.310 78 P CA 0.273 63.473 63.100 0.168 0.000 0.904 78 P CB 0.950 32.699 31.700 0.082 0.000 1.381 79 E N -0.583 119.649 120.200 0.053 0.000 2.406 79 E HA 0.255 4.607 4.350 0.004 0.000 0.200 79 E C -0.803 175.640 176.600 -0.261 0.000 1.034 79 E CA -0.198 56.137 56.400 -0.109 0.000 1.057 79 E CB 0.059 29.749 29.700 -0.017 0.000 1.751 79 E HN -0.057 nan 8.360 nan 0.000 0.525 80 W N 0.584 121.838 121.300 -0.077 0.000 3.078 80 W HA -0.260 4.403 4.660 0.004 0.000 0.442 80 W C -0.256 176.214 176.519 -0.083 0.000 1.480 80 W CA 0.594 57.862 57.345 -0.127 0.000 0.459 80 W CB -1.390 27.936 29.460 -0.224 0.000 2.859 80 W HN 0.139 nan 8.180 nan 0.000 0.416 81 S N 1.772 117.616 115.700 0.241 0.000 2.632 81 S HA 0.450 4.922 4.470 0.004 0.000 0.237 81 S C -0.221 174.629 174.600 0.416 0.000 1.037 81 S CA 0.436 58.773 58.200 0.227 0.000 1.009 81 S CB 0.223 63.556 63.200 0.221 0.000 0.974 81 S HN 1.738 nan 8.310 nan 0.000 0.544 82 Y N -1.426 118.995 120.300 0.202 0.000 2.732 82 Y HA 0.691 5.243 4.550 0.004 0.000 0.342 82 Y C -1.952 173.917 175.900 -0.051 0.000 1.203 82 Y CA -1.709 56.447 58.100 0.093 0.000 1.092 82 Y CB 0.470 38.952 38.460 0.037 0.000 1.345 82 Y HN -0.016 nan 8.280 nan 0.000 0.458 83 I N 2.681 123.173 120.570 -0.131 0.000 2.441 83 I HA 0.545 4.717 4.170 0.004 0.000 0.295 83 I C -0.921 175.031 176.117 -0.275 0.000 0.994 83 I CA -1.404 59.657 61.300 -0.398 0.000 1.144 83 I CB 2.011 39.772 38.000 -0.398 0.000 1.314 83 I HN 0.481 nan 8.210 nan 0.000 0.445 84 V N 5.793 125.482 119.914 -0.375 0.000 2.398 84 V HA 0.419 4.541 4.120 0.004 0.000 0.286 84 V C -0.150 175.794 176.094 -0.250 0.000 1.026 84 V CA -0.364 61.793 62.300 -0.237 0.000 0.868 84 V CB 1.477 33.159 31.823 -0.235 0.000 0.982 84 V HN 0.732 nan 8.190 nan 0.000 0.443 85 E N 3.421 123.513 120.200 -0.179 0.000 2.383 85 E HA 0.486 4.839 4.350 0.004 0.000 0.275 85 E C -1.097 175.433 176.600 -0.117 0.000 0.918 85 E CA -0.889 55.410 56.400 -0.169 0.000 0.764 85 E CB 2.320 31.918 29.700 -0.170 0.000 1.252 85 E HN 0.589 nan 8.360 nan 0.000 0.449 86 K N 1.388 121.728 120.400 -0.099 0.000 2.107 86 K HA 0.071 4.394 4.320 0.004 0.000 0.251 86 K C 0.615 177.183 176.600 -0.053 0.000 1.012 86 K CA -0.281 55.964 56.287 -0.070 0.000 0.920 86 K CB 0.808 33.272 32.500 -0.061 0.000 1.033 86 K HN 0.468 nan 8.250 nan 0.000 0.478 87 E N 0.799 120.977 120.200 -0.037 0.000 2.204 87 E HA -0.185 4.168 4.350 0.004 0.000 0.195 87 E C -0.289 176.303 176.600 -0.014 0.000 0.990 87 E CA 1.346 57.732 56.400 -0.023 0.000 0.821 87 E CB 0.090 29.783 29.700 -0.011 0.000 0.750 87 E HN 0.441 nan 8.360 nan 0.000 0.477 88 N N 0.054 118.745 118.700 -0.015 0.000 2.732 88 N HA 0.236 4.979 4.740 0.004 0.000 0.247 88 N C -2.889 172.616 175.510 -0.008 0.000 1.305 88 N CA -1.452 51.596 53.050 -0.004 0.000 0.762 88 N CB 1.013 39.502 38.487 0.004 0.000 1.361 88 N HN -0.144 nan 8.380 nan 0.000 0.545 89 P HA 0.167 nan 4.420 nan 0.000 0.276 89 P C 0.903 178.201 177.300 -0.004 0.000 1.230 89 P CA -0.341 62.749 63.100 -0.018 0.000 0.776 89 P CB 1.204 32.891 31.700 -0.023 0.000 0.888 90 T N 0.229 114.778 114.554 -0.008 0.000 2.942 90 T HA -0.013 4.340 4.350 0.004 0.000 0.265 90 T C 0.555 175.261 174.700 0.010 0.000 1.062 90 T CA 0.709 62.809 62.100 0.001 0.000 1.139 90 T CB -0.464 68.401 68.868 -0.004 0.000 0.883 90 T HN 0.247 nan 8.240 nan 0.000 0.468 91 N N 1.684 120.390 118.700 0.009 0.000 2.609 91 N HA 0.446 5.188 4.740 0.004 0.000 0.234 91 N C 0.256 175.792 175.510 0.042 0.000 1.001 91 N CA -0.108 52.957 53.050 0.024 0.000 0.926 91 N CB 1.509 40.008 38.487 0.019 0.000 1.130 91 N HN 0.510 nan 8.380 nan 0.000 0.510 92 G N 0.859 109.695 108.800 0.059 0.000 3.110 92 G HA2 0.313 4.276 3.960 0.004 0.000 0.207 92 G HA3 0.313 4.276 3.960 0.004 0.000 0.207 92 G C -0.166 174.818 174.900 0.140 0.000 1.841 92 G CA -0.385 44.756 45.100 0.069 0.000 0.751 92 G HN 0.385 nan 8.290 nan 0.000 0.771 93 L N 2.669 123.986 121.223 0.156 0.000 2.454 93 L HA 0.140 4.482 4.340 0.004 0.000 0.284 93 L C 1.947 178.976 176.870 0.265 0.000 1.139 93 L CA -0.838 54.190 54.840 0.313 0.000 0.911 93 L CB 0.561 42.784 42.059 0.273 0.000 1.262 93 L HN 0.679 nan 8.230 nan 0.000 0.453 94 c N 1.635 120.364 118.600 0.215 0.000 2.429 94 c HA -0.164 4.408 4.570 0.004 0.000 0.277 94 c C 1.159 175.312 174.090 0.104 0.000 1.262 94 c CA -0.090 56.269 56.329 0.050 0.000 1.733 94 c CB -0.927 41.517 42.510 -0.111 0.000 2.010 94 c HN 0.631 nan 8.230 nan 0.000 0.483 95 Y N 3.707 124.051 120.300 0.072 0.000 2.327 95 Y HA 0.509 5.062 4.550 0.005 0.000 0.336 95 Y C -2.361 173.682 175.900 0.240 0.000 1.035 95 Y CA -2.650 55.555 58.100 0.175 0.000 1.165 95 Y CB 0.592 39.199 38.460 0.244 0.000 1.181 95 Y HN 0.125 nan 8.280 nan 0.000 0.494 96 P HA 0.335 nan 4.420 nan 0.000 0.268 96 P C -0.305 177.088 177.300 0.155 0.000 1.205 96 P CA 0.277 63.394 63.100 0.029 0.000 0.771 96 P CB 1.064 32.708 31.700 -0.094 0.000 0.858 97 G N 0.446 109.334 108.800 0.146 0.000 2.427 97 G HA2 0.521 4.484 3.960 0.004 0.000 0.306 97 G HA3 0.521 4.484 3.960 0.004 0.000 0.306 97 G C -1.270 173.682 174.900 0.087 0.000 1.280 97 G CA -0.274 44.890 45.100 0.106 0.000 0.837 97 G HN 0.607 nan 8.290 nan 0.000 0.482 98 S N -1.630 114.097 115.700 0.045 0.000 2.745 98 S HA 0.858 5.331 4.470 0.004 0.000 0.306 98 S C -1.483 173.174 174.600 0.095 0.000 1.137 98 S CA -0.795 57.446 58.200 0.069 0.000 0.900 98 S CB 2.302 65.538 63.200 0.060 0.000 1.176 98 S HN 1.114 nan 8.310 nan 0.000 0.520 99 F N 1.622 121.543 119.950 -0.049 0.000 2.902 99 F HA 0.404 4.933 4.527 0.003 0.000 0.368 99 F C -0.206 175.644 175.800 0.082 0.000 1.202 99 F CA -0.739 57.241 58.000 -0.034 0.000 1.109 99 F CB 1.071 39.879 39.000 -0.319 0.000 1.418 99 F HN 0.585 nan 8.300 nan 0.000 0.527 100 N N 5.121 123.946 118.700 0.208 0.000 2.217 100 N HA -0.114 4.628 4.740 0.004 0.000 0.268 100 N C -0.147 175.618 175.510 0.424 0.000 1.290 100 N CA 1.324 54.504 53.050 0.217 0.000 0.831 100 N CB 0.256 38.762 38.487 0.031 0.000 1.057 100 N HN 0.663 nan 8.380 nan 0.000 0.481 101 D N 1.010 121.620 120.400 0.350 0.000 2.689 101 D HA -0.262 4.381 4.640 0.004 0.000 0.237 101 D C 0.690 177.346 176.300 0.593 0.000 1.148 101 D CA 0.471 54.722 54.000 0.418 0.000 0.656 101 D CB -0.842 40.170 40.800 0.353 0.000 1.050 101 D HN 0.603 nan 8.370 nan 0.000 0.426 102 Y N 0.884 121.359 120.300 0.291 0.000 2.163 102 Y HA -0.159 4.393 4.550 0.003 0.000 0.288 102 Y C 2.080 177.979 175.900 -0.002 0.000 1.136 102 Y CA 2.106 60.264 58.100 0.097 0.000 1.147 102 Y CB 0.034 38.510 38.460 0.027 0.000 0.987 102 Y HN 0.002 nan 8.280 nan 0.000 0.509 103 E N 0.221 120.420 120.200 -0.001 0.000 2.118 103 E HA -0.172 4.180 4.350 0.004 0.000 0.195 103 E C 2.085 178.644 176.600 -0.068 0.000 0.992 103 E CA 1.460 57.768 56.400 -0.154 0.000 0.804 103 E CB -0.226 29.419 29.700 -0.091 0.000 0.741 103 E HN 0.438 nan 8.360 nan 0.000 0.458 104 E N -0.033 120.226 120.200 0.099 0.000 2.150 104 E HA -0.140 4.213 4.350 0.004 0.000 0.193 104 E C 2.027 178.702 176.600 0.125 0.000 0.985 104 E CA 0.497 57.011 56.400 0.191 0.000 0.814 104 E CB -0.130 29.786 29.700 0.361 0.000 0.752 104 E HN 0.201 nan 8.360 nan 0.000 0.466 105 L N 1.576 122.766 121.223 -0.054 0.000 2.072 105 L HA -0.113 4.229 4.340 0.004 0.000 0.205 105 L C 1.966 178.604 176.870 -0.386 0.000 1.079 105 L CA 1.716 56.226 54.840 -0.550 0.000 0.752 105 L CB -0.200 41.344 42.059 -0.858 0.000 0.906 105 L HN -0.113 nan 8.230 nan 0.000 0.436 106 K N -1.222 118.955 120.400 -0.372 0.000 2.057 106 K HA -0.232 4.091 4.320 0.004 0.000 0.207 106 K C 2.201 178.696 176.600 -0.175 0.000 1.049 106 K CA 1.509 57.591 56.287 -0.342 0.000 0.931 106 K CB -0.634 31.585 32.500 -0.468 0.000 0.714 106 K HN 0.542 nan 8.250 nan 0.000 0.440 107 H N 1.604 120.562 119.070 -0.187 0.000 2.353 107 H HA -0.080 4.478 4.556 0.004 0.000 0.300 107 H C 2.118 177.415 175.328 -0.052 0.000 1.090 107 H CA 1.103 57.090 56.048 -0.103 0.000 1.327 107 H CB -0.033 29.683 29.762 -0.076 0.000 1.383 107 H HN 0.133 nan 8.280 nan 0.000 0.508 108 L N 0.781 121.978 121.223 -0.043 0.000 1.990 108 L HA -0.204 4.139 4.340 0.004 0.000 0.213 108 L C 2.103 178.930 176.870 -0.071 0.000 1.072 108 L CA 1.430 56.240 54.840 -0.050 0.000 0.755 108 L CB -0.318 41.697 42.059 -0.074 0.000 0.889 108 L HN 0.295 nan 8.230 nan 0.000 0.432 109 L N -0.915 120.268 121.223 -0.066 0.000 2.627 109 L HA -0.093 4.250 4.340 0.004 0.000 0.233 109 L C 2.267 179.220 176.870 0.138 0.000 1.144 109 L CA 0.085 54.964 54.840 0.063 0.000 0.892 109 L CB -0.379 41.700 42.059 0.032 0.000 1.039 109 L HN 0.300 nan 8.230 nan 0.000 0.442 110 T N -1.480 113.070 114.554 -0.006 0.000 2.674 110 T HA -0.132 4.221 4.350 0.004 0.000 0.265 110 T C 1.068 175.875 174.700 0.179 0.000 1.039 110 T CA 1.404 63.514 62.100 0.017 0.000 1.150 110 T CB 0.151 68.939 68.868 -0.134 0.000 0.864 110 T HN 0.324 nan 8.240 nan 0.000 0.427 111 S N -0.590 115.140 115.700 0.050 0.000 2.607 111 S HA 0.709 5.182 4.470 0.004 0.000 0.303 111 S C -1.308 173.145 174.600 -0.245 0.000 1.086 111 S CA -0.673 57.499 58.200 -0.046 0.000 0.995 111 S CB 1.870 65.031 63.200 -0.065 0.000 1.084 111 S HN 0.154 nan 8.310 nan 0.000 0.507 112 V N 2.295 121.883 119.914 -0.543 0.000 3.147 112 V HA 0.326 4.448 4.120 0.004 0.000 0.299 112 V C 1.198 177.016 176.094 -0.460 0.000 1.302 112 V CA -0.117 61.826 62.300 -0.595 0.000 1.015 112 V CB 2.145 33.313 31.823 -1.092 0.000 1.086 112 V HN 1.151 nan 8.190 nan 0.000 0.437 113 T N -0.187 114.226 114.554 -0.235 0.000 2.520 113 T HA -0.095 4.258 4.350 0.004 0.000 0.258 113 T C 0.663 175.321 174.700 -0.071 0.000 1.125 113 T CA 1.596 63.637 62.100 -0.098 0.000 1.206 113 T CB -0.345 68.538 68.868 0.024 0.000 0.864 113 T HN 1.015 nan 8.240 nan 0.000 0.400 114 H N 0.857 119.855 119.070 -0.120 0.000 3.665 114 H HA -0.147 4.412 4.556 0.004 0.000 0.316 114 H C -1.441 173.888 175.328 0.003 0.000 0.870 114 H CA 0.657 56.673 56.048 -0.053 0.000 0.947 114 H CB -1.266 28.481 29.762 -0.025 0.000 1.453 114 H HN 0.546 nan 8.280 nan 0.000 0.339 115 F N 4.478 124.022 119.950 -0.677 0.000 2.623 115 F HA 0.402 4.932 4.527 0.004 0.000 0.323 115 F C -1.591 174.039 175.800 -0.282 0.000 1.158 115 F CA -0.441 57.347 58.000 -0.353 0.000 1.030 115 F CB 1.552 40.405 39.000 -0.246 0.000 1.280 115 F HN 0.488 nan 8.300 nan 0.000 0.474 116 E N 5.830 125.685 120.200 -0.575 0.000 2.291 116 E HA 0.241 4.594 4.350 0.004 0.000 0.276 116 E C -1.741 174.681 176.600 -0.296 0.000 0.896 116 E CA -0.886 55.346 56.400 -0.280 0.000 0.774 116 E CB 1.801 31.409 29.700 -0.154 0.000 1.227 116 E HN 0.621 nan 8.360 nan 0.000 0.413 117 K N 5.375 125.680 120.400 -0.158 0.000 2.312 117 K HA 0.313 4.635 4.320 0.004 0.000 0.287 117 K C -0.515 175.980 176.600 -0.176 0.000 1.062 117 K CA -0.143 55.976 56.287 -0.281 0.000 0.934 117 K CB 0.455 32.828 32.500 -0.211 0.000 1.027 117 K HN 0.517 nan 8.250 nan 0.000 0.478 118 I N 3.832 124.272 120.570 -0.217 0.000 2.474 118 I HA 0.186 4.358 4.170 0.004 0.000 0.294 118 I C 0.085 176.152 176.117 -0.085 0.000 1.005 118 I CA -0.883 60.353 61.300 -0.106 0.000 1.113 118 I CB 1.908 39.825 38.000 -0.137 0.000 1.289 118 I HN 0.419 nan 8.210 nan 0.000 0.436 119 K N 6.842 127.191 120.400 -0.086 0.000 2.250 119 K HA 0.285 4.607 4.320 0.004 0.000 0.285 119 K C 0.677 177.057 176.600 -0.367 0.000 1.097 119 K CA -0.143 55.929 56.287 -0.357 0.000 0.913 119 K CB 0.457 32.785 32.500 -0.288 0.000 1.179 119 K HN 0.707 nan 8.250 nan 0.000 0.462 120 I N 1.403 121.686 120.570 -0.478 0.000 3.616 120 I HA 0.164 4.336 4.170 0.004 0.000 0.296 120 I C -0.104 175.773 176.117 -0.400 0.000 1.226 120 I CA -0.159 60.792 61.300 -0.581 0.000 1.394 120 I CB 0.403 37.771 38.000 -1.054 0.000 1.171 120 I HN 0.325 nan 8.210 nan 0.000 0.442 121 L N 3.405 124.434 121.223 -0.323 0.000 2.488 121 L HA 0.556 4.898 4.340 0.004 0.000 0.250 121 L C -2.581 174.165 176.870 -0.206 0.000 1.280 121 L CA -1.658 53.052 54.840 -0.216 0.000 0.929 121 L CB 0.950 42.951 42.059 -0.097 0.000 1.200 121 L HN -0.117 nan 8.230 nan 0.000 0.495 122 P HA 0.070 nan 4.420 nan 0.000 0.264 122 P C 0.634 177.886 177.300 -0.080 0.000 1.183 122 P CA 0.149 63.147 63.100 -0.169 0.000 0.763 122 P CB 0.726 32.340 31.700 -0.144 0.000 0.807 123 R N 2.577 123.093 120.500 0.027 0.000 2.112 123 R HA -0.218 4.125 4.340 0.004 0.000 0.242 123 R C 1.628 178.037 176.300 0.182 0.000 1.137 123 R CA 2.343 58.557 56.100 0.191 0.000 0.944 123 R CB -0.690 29.689 30.300 0.132 0.000 0.857 123 R HN 0.644 nan 8.270 nan 0.000 0.435 124 D N 0.411 120.852 120.400 0.068 0.000 2.178 124 D HA -0.198 4.444 4.640 0.004 0.000 0.201 124 D C 1.353 177.670 176.300 0.027 0.000 0.980 124 D CA 1.176 55.208 54.000 0.053 0.000 0.842 124 D CB -0.640 40.172 40.800 0.019 0.000 0.948 124 D HN 0.348 nan 8.370 nan 0.000 0.472 125 Q N -0.861 118.900 119.800 -0.064 0.000 2.541 125 Q HA -0.064 4.279 4.340 0.004 0.000 0.215 125 Q C 0.094 175.987 176.000 -0.178 0.000 0.977 125 Q CA 0.248 55.961 55.803 -0.150 0.000 0.934 125 Q CB -0.348 28.239 28.738 -0.251 0.000 0.988 125 Q HN 0.494 nan 8.270 nan 0.000 0.521 126 W N 0.830 122.127 121.300 -0.006 0.000 1.496 126 W HA 0.070 4.732 4.660 0.005 0.000 0.422 126 W C 1.565 178.113 176.519 0.050 0.000 0.638 126 W CA -0.165 57.189 57.345 0.016 0.000 2.105 126 W CB 0.396 29.843 29.460 -0.022 0.000 1.639 126 W HN -0.005 nan 8.180 nan 0.000 0.304 127 T N -0.272 114.402 114.554 0.200 0.000 2.995 127 T HA -0.167 4.186 4.350 0.004 0.000 0.269 127 T C 1.500 176.243 174.700 0.072 0.000 1.091 127 T CA 1.479 63.644 62.100 0.107 0.000 1.128 127 T CB 0.250 69.143 68.868 0.043 0.000 0.891 127 T HN 0.330 nan 8.240 nan 0.000 0.492 128 Q N -0.242 119.612 119.800 0.089 0.000 2.360 128 Q HA 0.156 4.498 4.340 0.004 0.000 0.202 128 Q C -0.106 175.633 176.000 -0.435 0.000 0.915 128 Q CA 0.193 55.906 55.803 -0.150 0.000 0.943 128 Q CB 0.351 28.964 28.738 -0.208 0.000 1.064 128 Q HN 0.678 nan 8.270 nan 0.000 0.511 129 H N -1.094 117.945 119.070 -0.050 0.000 2.894 129 H HA 0.305 4.863 4.556 0.004 0.000 0.368 129 H C -0.519 174.751 175.328 -0.096 0.000 1.181 129 H CA -0.709 55.248 56.048 -0.153 0.000 1.146 129 H CB 1.819 31.401 29.762 -0.299 0.000 1.839 129 H HN -0.138 nan 8.280 nan 0.000 0.557 130 T N 0.849 115.404 114.554 0.001 0.000 2.897 130 T HA 0.123 4.476 4.350 0.004 0.000 0.294 130 T C 0.966 175.628 174.700 -0.064 0.000 1.004 130 T CA 0.047 62.122 62.100 -0.043 0.000 1.106 130 T CB 1.166 69.980 68.868 -0.091 0.000 0.949 130 T HN 0.582 nan 8.240 nan 0.000 0.520 131 T N 0.899 115.425 114.554 -0.047 0.000 2.987 131 T HA 0.033 4.385 4.350 0.004 0.000 0.248 131 T C 2.034 176.709 174.700 -0.041 0.000 0.997 131 T CA 0.311 62.391 62.100 -0.034 0.000 1.013 131 T CB 0.061 68.953 68.868 0.040 0.000 1.077 131 T HN 0.781 nan 8.240 nan 0.000 0.483 132 T N 0.624 115.146 114.554 -0.053 0.000 3.361 132 T HA 0.256 4.608 4.350 0.004 0.000 0.251 132 T C 1.140 175.763 174.700 -0.127 0.000 1.131 132 T CA -0.195 61.875 62.100 -0.050 0.000 1.001 132 T CB -0.624 68.221 68.868 -0.038 0.000 1.003 132 T HN 0.289 nan 8.240 nan 0.000 0.558 133 G N 0.308 108.969 108.800 -0.232 0.000 2.202 133 G HA2 0.453 4.415 3.960 0.004 0.000 0.251 133 G HA3 0.453 4.415 3.960 0.004 0.000 0.251 133 G C 0.282 174.954 174.900 -0.380 0.000 1.219 133 G CA -0.187 44.630 45.100 -0.471 0.000 0.943 133 G HN 0.652 nan 8.290 nan 0.000 0.465 134 G N -0.165 108.430 108.800 -0.342 0.000 2.816 134 G HA2 0.693 4.655 3.960 0.004 0.000 0.288 134 G HA3 0.693 4.655 3.960 0.004 0.000 0.288 134 G C -0.933 173.911 174.900 -0.093 0.000 1.334 134 G CA -0.151 44.877 45.100 -0.118 0.000 0.978 134 G HN 1.044 nan 8.290 nan 0.000 0.493 135 S N -1.843 113.932 115.700 0.125 0.000 2.546 135 S HA 0.422 4.894 4.470 0.004 0.000 0.274 135 S C 0.774 175.466 174.600 0.153 0.000 1.121 135 S CA -0.572 57.746 58.200 0.196 0.000 0.887 135 S CB 2.090 65.564 63.200 0.457 0.000 1.094 135 S HN 0.658 nan 8.310 nan 0.000 0.474 136 R N 2.633 123.207 120.500 0.123 0.000 2.280 136 R HA 0.239 4.581 4.340 0.004 0.000 0.207 136 R C 1.807 178.160 176.300 0.088 0.000 1.043 136 R CA 1.826 57.974 56.100 0.081 0.000 1.006 136 R CB -0.632 29.703 30.300 0.058 0.000 0.885 136 R HN 0.673 nan 8.270 nan 0.000 0.467 137 A N -0.943 121.961 122.820 0.141 0.000 2.066 137 A HA -0.038 4.285 4.320 0.004 0.000 0.218 137 A C 1.216 178.842 177.584 0.069 0.000 1.157 137 A CA 1.077 53.179 52.037 0.109 0.000 0.670 137 A CB -0.172 18.918 19.000 0.150 0.000 0.804 137 A HN 0.439 nan 8.150 nan 0.000 0.453 138 c N 0.425 119.070 118.600 0.076 0.000 2.557 138 c HA 0.653 5.225 4.570 0.004 0.000 0.281 138 c C 1.174 175.272 174.090 0.014 0.000 1.490 138 c CA -0.984 55.338 56.329 -0.011 0.000 1.771 138 c CB -1.723 40.732 42.510 -0.092 0.000 2.887 138 c HN 0.646 nan 8.230 nan 0.000 0.527 139 A N 1.317 124.154 122.820 0.028 0.000 2.531 139 A HA 0.462 4.784 4.320 0.004 0.000 0.236 139 A C 0.501 178.093 177.584 0.015 0.000 1.062 139 A CA 0.519 52.572 52.037 0.026 0.000 0.760 139 A CB 0.236 19.250 19.000 0.024 0.000 0.995 139 A HN 0.836 nan 8.150 nan 0.000 0.501 143 N N 1.214 119.920 118.700 0.009 0.000 2.463 143 N HA 0.440 5.182 4.740 0.004 0.000 0.270 143 N C -2.636 172.883 175.510 0.015 0.000 1.205 143 N CA -1.225 51.830 53.050 0.007 0.000 0.974 143 N CB 1.247 39.736 38.487 0.003 0.000 1.197 143 N HN -0.018 nan 8.380 nan 0.000 0.504 144 P HA 0.064 nan 4.420 nan 0.000 0.265 144 P C -0.228 177.097 177.300 0.042 0.000 1.193 144 P CA 0.295 63.411 63.100 0.026 0.000 0.765 144 P CB 0.784 32.483 31.700 -0.001 0.000 0.823 145 S N 2.229 117.976 115.700 0.079 0.000 3.255 145 S HA 0.854 5.327 4.470 0.004 0.000 0.305 145 S C -1.659 173.087 174.600 0.242 0.000 1.067 145 S CA -0.372 57.897 58.200 0.115 0.000 0.966 145 S CB 0.408 63.651 63.200 0.072 0.000 1.366 145 S HN 0.296 nan 8.310 nan 0.000 0.717 146 F N -0.048 119.888 119.950 -0.023 0.000 2.829 146 F HA 0.442 4.971 4.527 0.003 0.000 0.319 146 F C -1.870 173.890 175.800 -0.067 0.000 1.153 146 F CA -1.462 56.498 58.000 -0.066 0.000 0.912 146 F CB 0.304 39.374 39.000 0.116 0.000 1.292 146 F HN 0.592 nan 8.300 nan 0.000 0.447 147 F N 4.376 123.875 119.950 -0.752 0.000 2.604 147 F HA 0.090 4.619 4.527 0.003 0.000 0.393 147 F C 1.632 177.323 175.800 -0.182 0.000 1.043 147 F CA 0.444 58.149 58.000 -0.492 0.000 1.227 147 F CB 0.293 38.876 39.000 -0.695 0.000 1.016 147 F HN 0.355 nan 8.300 nan 0.000 0.556 148 R N 1.564 122.123 120.500 0.098 0.000 2.235 148 R HA -0.077 4.266 4.340 0.004 0.000 0.213 148 R C 0.914 177.319 176.300 0.175 0.000 1.059 148 R CA 0.745 56.920 56.100 0.126 0.000 0.997 148 R CB -0.163 30.182 30.300 0.074 0.000 0.884 148 R HN 0.559 nan 8.270 nan 0.000 0.462 149 N N -0.431 118.357 118.700 0.148 0.000 2.280 149 N HA 0.077 4.819 4.740 0.004 0.000 0.192 149 N C -0.062 175.592 175.510 0.239 0.000 1.109 149 N CA 0.634 53.826 53.050 0.237 0.000 0.855 149 N CB 0.468 39.029 38.487 0.124 0.000 0.974 149 N HN 0.049 nan 8.380 nan 0.000 0.482 150 M N 0.090 119.815 119.600 0.208 0.000 2.664 150 M HA 0.431 4.914 4.480 0.004 0.000 0.314 150 M C -0.452 176.057 176.300 0.349 0.000 1.200 150 M CA -0.973 54.469 55.300 0.238 0.000 0.916 150 M CB 2.050 34.780 32.600 0.218 0.000 1.717 150 M HN -0.436 nan 8.290 nan 0.000 0.470 151 V N 1.425 121.504 119.914 0.276 0.000 2.444 151 V HA 0.306 4.429 4.120 0.004 0.000 0.294 151 V C -1.291 174.901 176.094 0.163 0.000 1.022 151 V CA -0.600 61.821 62.300 0.202 0.000 0.850 151 V CB 2.152 33.993 31.823 0.030 0.000 0.992 151 V HN 0.861 nan 8.190 nan 0.000 0.426 152 W N 7.373 128.600 121.300 -0.122 0.000 2.226 152 W HA 0.454 5.117 4.660 0.004 0.000 0.379 152 W C -0.359 175.998 176.519 -0.269 0.000 0.923 152 W CA -1.676 55.470 57.345 -0.332 0.000 1.524 152 W CB 0.235 29.195 29.460 -0.833 0.000 1.552 152 W HN 0.443 nan 8.180 nan 0.000 0.337 153 L N 6.709 127.970 121.223 0.063 0.000 2.562 153 L HA 0.035 4.377 4.340 0.004 0.000 0.271 153 L C 1.163 178.166 176.870 0.221 0.000 1.167 153 L CA 0.754 55.541 54.840 -0.088 0.000 0.917 153 L CB -0.230 41.565 42.059 -0.441 0.000 1.187 153 L HN 0.284 nan 8.230 nan 0.000 0.482 154 T N 0.210 114.791 114.554 0.045 0.000 2.910 154 T HA 0.419 4.771 4.350 0.004 0.000 0.287 154 T C -0.352 174.436 174.700 0.146 0.000 1.050 154 T CA -1.269 60.882 62.100 0.085 0.000 1.011 154 T CB 1.813 70.491 68.868 -0.317 0.000 1.195 154 T HN 0.536 nan 8.240 nan 0.000 0.540 155 K N 0.536 121.057 120.400 0.201 0.000 2.355 155 K HA 0.237 4.560 4.320 0.004 0.000 0.270 155 K C -0.454 176.141 176.600 -0.008 0.000 1.003 155 K CA -0.599 55.784 56.287 0.160 0.000 0.957 155 K CB 0.663 33.264 32.500 0.168 0.000 0.939 155 K HN 0.633 nan 8.250 nan 0.000 0.482 156 K N 1.939 122.305 120.400 -0.057 0.000 2.293 156 K HA 0.233 4.556 4.320 0.004 0.000 0.267 156 K C 0.204 176.773 176.600 -0.052 0.000 1.010 156 K CA 0.333 56.578 56.287 -0.070 0.000 0.875 156 K CB 0.903 33.342 32.500 -0.101 0.000 1.106 156 K HN 0.968 nan 8.250 nan 0.000 0.450 157 G N 2.416 111.191 108.800 -0.041 0.000 2.536 157 G HA2 -0.359 3.604 3.960 0.004 0.000 0.280 157 G HA3 -0.359 3.604 3.960 0.004 0.000 0.280 157 G C 0.326 175.215 174.900 -0.018 0.000 1.152 157 G CA 0.473 45.555 45.100 -0.030 0.000 0.970 157 G HN 0.784 nan 8.290 nan 0.000 0.549 158 S N 0.285 115.981 115.700 -0.008 0.000 2.575 158 S HA 0.470 4.942 4.470 0.004 0.000 0.237 158 S C 0.327 174.944 174.600 0.028 0.000 0.975 158 S CA 0.606 58.810 58.200 0.007 0.000 0.960 158 S CB 0.061 63.264 63.200 0.005 0.000 0.822 158 S HN 0.720 nan 8.310 nan 0.000 0.472 159 N N 0.353 119.067 118.700 0.025 0.000 2.328 159 N HA 0.559 5.301 4.740 0.004 0.000 0.299 159 N C -1.918 173.649 175.510 0.095 0.000 1.179 159 N CA -0.842 52.236 53.050 0.046 0.000 0.793 159 N CB 1.692 40.179 38.487 -0.000 0.000 1.366 159 N HN 0.345 nan 8.380 nan 0.000 0.493 160 Y N 1.243 121.534 120.300 -0.015 0.000 2.441 160 Y HA 0.354 4.907 4.550 0.004 0.000 0.345 160 Y C -2.764 173.164 175.900 0.046 0.000 1.129 160 Y CA -1.721 56.388 58.100 0.016 0.000 1.333 160 Y CB 0.860 39.397 38.460 0.130 0.000 1.104 160 Y HN 0.466 nan 8.280 nan 0.000 0.551 161 P HA 0.042 nan 4.420 nan 0.000 0.271 161 P C -0.531 176.949 177.300 0.299 0.000 1.233 161 P CA -0.178 62.984 63.100 0.103 0.000 0.789 161 P CB 0.835 32.507 31.700 -0.047 0.000 0.951 162 V N 0.794 120.854 119.914 0.244 0.000 2.475 162 V HA 0.105 4.227 4.120 0.004 0.000 0.292 162 V C 0.905 177.172 176.094 0.288 0.000 1.003 162 V CA 0.170 62.620 62.300 0.251 0.000 1.120 162 V CB -0.906 31.030 31.823 0.189 0.000 0.937 162 V HN 0.655 nan 8.190 nan 0.000 0.476 163 A N 6.172 129.157 122.820 0.274 0.000 2.404 163 A HA 0.581 4.903 4.320 0.004 0.000 0.273 163 A C 0.269 178.014 177.584 0.268 0.000 1.144 163 A CA -0.300 51.860 52.037 0.205 0.000 0.806 163 A CB 0.126 18.998 19.000 -0.214 0.000 1.080 163 A HN 0.887 nan 8.150 nan 0.000 0.509 164 K N 3.251 123.842 120.400 0.318 0.000 2.695 164 K HA 0.506 4.829 4.320 0.004 0.000 0.255 164 K C -1.090 175.587 176.600 0.129 0.000 1.016 164 K CA -0.366 56.053 56.287 0.220 0.000 0.928 164 K CB 0.934 33.525 32.500 0.152 0.000 1.235 164 K HN 0.818 nan 8.250 nan 0.000 0.467 165 R N 1.489 122.082 120.500 0.154 0.000 2.740 165 R HA 0.480 4.823 4.340 0.004 0.000 0.273 165 R C -1.260 175.118 176.300 0.129 0.000 0.998 165 R CA -0.854 55.255 56.100 0.015 0.000 0.900 165 R CB 2.373 32.506 30.300 -0.278 0.000 1.223 165 R HN 0.810 nan 8.270 nan 0.000 0.466 166 S N 0.517 116.252 115.700 0.059 0.000 2.632 166 S HA 0.614 5.086 4.470 0.004 0.000 0.289 166 S C -1.568 173.103 174.600 0.119 0.000 1.115 166 S CA -0.898 57.338 58.200 0.059 0.000 0.889 166 S CB 1.975 65.168 63.200 -0.011 0.000 1.116 166 S HN 0.626 nan 8.310 nan 0.000 0.486 167 Y N 1.445 121.723 120.300 -0.036 0.000 2.401 167 Y HA 0.549 5.101 4.550 0.004 0.000 0.330 167 Y C -1.432 174.435 175.900 -0.056 0.000 1.071 167 Y CA -0.792 57.285 58.100 -0.038 0.000 1.049 167 Y CB 1.465 39.923 38.460 -0.004 0.000 1.239 167 Y HN 0.848 nan 8.280 nan 0.000 0.437 168 N N 4.914 123.113 118.700 -0.835 0.000 2.422 168 N HA 0.105 4.847 4.740 0.004 0.000 0.266 168 N C -1.016 173.823 175.510 -1.118 0.000 1.007 168 N CA -0.208 52.415 53.050 -0.711 0.000 0.941 168 N CB 0.779 39.062 38.487 -0.339 0.000 1.115 168 N HN 0.800 nan 8.380 nan 0.000 0.492 169 N N 2.702 120.940 118.700 -0.771 0.000 2.454 169 N HA -0.049 4.694 4.740 0.004 0.000 0.285 169 N C 0.453 175.528 175.510 -0.726 0.000 1.233 169 N CA 0.133 52.846 53.050 -0.560 0.000 1.036 169 N CB -0.156 38.209 38.487 -0.205 0.000 1.423 169 N HN 0.586 nan 8.380 nan 0.000 0.495 170 T N -1.506 112.610 114.554 -0.730 0.000 3.188 170 T HA -0.016 4.336 4.350 0.004 0.000 0.250 170 T C 1.439 175.783 174.700 -0.593 0.000 1.077 170 T CA 0.244 61.740 62.100 -1.007 0.000 0.967 170 T CB -0.348 68.156 68.868 -0.606 0.000 1.006 170 T HN 0.293 nan 8.240 nan 0.000 0.552 171 S N 0.363 115.850 115.700 -0.355 0.000 2.603 171 S HA 0.375 4.847 4.470 0.004 0.000 0.220 171 S C 2.068 176.596 174.600 -0.120 0.000 0.967 171 S CA 0.427 58.536 58.200 -0.152 0.000 0.920 171 S CB -0.838 62.334 63.200 -0.046 0.000 0.773 171 S HN 1.158 nan 8.310 nan 0.000 0.529 172 G N -0.071 108.621 108.800 -0.180 0.000 2.205 172 G HA2 -0.245 3.717 3.960 0.004 0.000 0.261 172 G HA3 -0.245 3.717 3.960 0.004 0.000 0.261 172 G C -0.114 174.780 174.900 -0.011 0.000 0.980 172 G CA 0.433 45.508 45.100 -0.042 0.000 0.632 172 G HN 0.631 nan 8.290 nan 0.000 0.533 173 E N -0.724 119.460 120.200 -0.026 0.000 2.416 173 E HA 0.497 4.850 4.350 0.004 0.000 0.273 173 E C -0.151 176.461 176.600 0.019 0.000 0.935 173 E CA -0.812 55.598 56.400 0.016 0.000 0.784 173 E CB 1.321 31.048 29.700 0.045 0.000 1.301 173 E HN 0.258 nan 8.360 nan 0.000 0.454 174 Q N 2.077 121.908 119.800 0.053 0.000 2.300 174 Q HA 0.178 4.520 4.340 0.004 0.000 0.280 174 Q C -1.055 175.002 176.000 0.095 0.000 1.033 174 Q CA 0.339 56.188 55.803 0.077 0.000 0.903 174 Q CB 0.595 29.392 28.738 0.097 0.000 1.195 174 Q HN 0.475 nan 8.270 nan 0.000 0.386 175 M N 5.325 124.996 119.600 0.118 0.000 2.321 175 M HA 0.345 4.827 4.480 0.004 0.000 0.315 175 M C -1.777 174.651 176.300 0.213 0.000 1.052 175 M CA -1.108 54.274 55.300 0.137 0.000 0.936 175 M CB 1.288 33.964 32.600 0.126 0.000 1.639 175 M HN 0.698 nan 8.290 nan 0.000 0.433 176 L N 6.804 128.181 121.223 0.256 0.000 2.290 176 L HA 0.631 4.973 4.340 0.004 0.000 0.284 176 L C -1.637 175.475 176.870 0.403 0.000 1.078 176 L CA 0.237 55.289 54.840 0.354 0.000 0.815 176 L CB 0.553 42.807 42.059 0.324 0.000 1.162 176 L HN 0.739 nan 8.230 nan 0.000 0.435 177 I N 6.073 126.913 120.570 0.450 0.000 2.545 177 I HA 0.448 4.620 4.170 0.004 0.000 0.292 177 I C -0.673 175.787 176.117 0.571 0.000 1.040 177 I CA -0.545 61.036 61.300 0.469 0.000 1.068 177 I CB 2.044 40.312 38.000 0.447 0.000 1.251 177 I HN 0.523 nan 8.210 nan 0.000 0.424 178 I N 4.716 125.580 120.570 0.490 0.000 2.465 178 I HA 0.433 4.606 4.170 0.004 0.000 0.291 178 I C -1.030 175.340 176.117 0.421 0.000 1.014 178 I CA -0.483 61.035 61.300 0.363 0.000 1.093 178 I CB 1.668 39.784 38.000 0.194 0.000 1.267 178 I HN 0.678 nan 8.210 nan 0.000 0.431 179 W N 4.781 126.203 121.300 0.203 0.000 3.055 179 W HA 0.936 5.599 4.660 0.005 0.000 0.340 179 W C -0.784 175.813 176.519 0.129 0.000 1.180 179 W CA -1.009 56.420 57.345 0.141 0.000 1.077 179 W CB 1.058 30.616 29.460 0.162 0.000 1.479 179 W HN 0.572 nan 8.180 nan 0.000 0.593 180 G N 0.729 109.595 108.800 0.110 0.000 2.704 180 G HA2 0.603 4.566 3.960 0.004 0.000 0.293 180 G HA3 0.603 4.566 3.960 0.004 0.000 0.293 180 G C -2.464 172.281 174.900 -0.258 0.000 1.421 180 G CA -1.110 43.765 45.100 -0.376 0.000 0.870 180 G HN 0.996 nan 8.290 nan 0.000 0.492 181 I N 0.468 120.773 120.570 -0.442 0.000 2.498 181 I HA 0.480 4.653 4.170 0.004 0.000 0.290 181 I C -0.776 175.041 176.117 -0.501 0.000 1.032 181 I CA -0.983 60.116 61.300 -0.335 0.000 1.073 181 I CB 1.974 39.856 38.000 -0.197 0.000 1.251 181 I HN 0.674 nan 8.210 nan 0.000 0.426 182 H N 7.452 126.276 119.070 -0.409 0.000 2.562 182 H HA 0.256 4.815 4.556 0.004 0.000 0.314 182 H C -1.690 173.630 175.328 -0.012 0.000 1.079 182 H CA -0.440 55.422 56.048 -0.310 0.000 1.349 182 H CB 0.874 30.500 29.762 -0.226 0.000 1.432 182 H HN 0.476 nan 8.280 nan 0.000 0.479 183 Y N 6.456 126.522 120.300 -0.390 0.000 2.491 183 Y HA 0.254 4.806 4.550 0.004 0.000 0.334 183 Y C -2.123 173.501 175.900 -0.459 0.000 0.969 183 Y CA -3.292 54.603 58.100 -0.341 0.000 1.241 183 Y CB 0.673 39.048 38.460 -0.141 0.000 1.105 183 Y HN 0.631 nan 8.280 nan 0.000 0.503 184 P HA 0.087 nan 4.420 nan 0.000 0.273 184 P C 0.705 178.029 177.300 0.040 0.000 1.250 184 P CA -0.021 63.002 63.100 -0.128 0.000 0.793 184 P CB 1.154 32.877 31.700 0.039 0.000 1.011 185 N N 0.206 118.973 118.700 0.113 0.000 2.333 185 N HA -0.063 4.680 4.740 0.004 0.000 0.178 185 N C -0.458 175.086 175.510 0.056 0.000 1.018 185 N CA 0.837 53.939 53.050 0.087 0.000 0.882 185 N CB 0.026 38.577 38.487 0.105 0.000 0.984 185 N HN 0.491 nan 8.380 nan 0.000 0.434 186 D N -3.090 117.347 120.400 0.062 0.000 2.671 186 D HA 0.208 4.850 4.640 0.004 0.000 0.273 186 D C -0.403 175.926 176.300 0.048 0.000 1.264 186 D CA -0.650 53.376 54.000 0.043 0.000 0.788 186 D CB 0.105 40.928 40.800 0.039 0.000 1.324 186 D HN -0.311 nan 8.370 nan 0.000 0.424 187 D N -0.662 119.759 120.400 0.035 0.000 2.221 187 D HA -0.124 4.519 4.640 0.004 0.000 0.204 187 D C 1.958 178.282 176.300 0.040 0.000 0.982 187 D CA 2.300 56.322 54.000 0.036 0.000 0.857 187 D CB -0.268 40.546 40.800 0.024 0.000 0.934 187 D HN 0.627 nan 8.370 nan 0.000 0.475 188 T N -1.811 112.764 114.554 0.034 0.000 2.851 188 T HA -0.086 4.266 4.350 0.004 0.000 0.262 188 T C 1.801 176.518 174.700 0.028 0.000 1.043 188 T CA 1.095 63.210 62.100 0.026 0.000 1.140 188 T CB -0.132 68.746 68.868 0.017 0.000 0.872 188 T HN 0.133 nan 8.240 nan 0.000 0.446 189 E N 0.682 120.912 120.200 0.049 0.000 2.118 189 E HA -0.296 4.056 4.350 0.004 0.000 0.195 189 E C 2.355 178.991 176.600 0.059 0.000 0.992 189 E CA 1.495 57.933 56.400 0.064 0.000 0.804 189 E CB -0.181 29.597 29.700 0.130 0.000 0.741 189 E HN 0.669 nan 8.360 nan 0.000 0.458 190 Q N 0.603 120.467 119.800 0.106 0.000 2.079 190 Q HA -0.135 4.207 4.340 0.004 0.000 0.200 190 Q C 2.024 178.086 176.000 0.102 0.000 0.974 190 Q CA 1.667 57.579 55.803 0.182 0.000 0.840 190 Q CB 0.049 28.894 28.738 0.178 0.000 0.898 190 Q HN 0.177 nan 8.270 nan 0.000 0.430 191 R N -0.794 119.734 120.500 0.047 0.000 2.073 191 R HA -0.046 4.296 4.340 0.004 0.000 0.229 191 R C 2.537 178.821 176.300 -0.027 0.000 1.120 191 R CA 1.600 57.715 56.100 0.024 0.000 0.967 191 R CB -0.694 29.618 30.300 0.020 0.000 0.862 191 R HN 0.405 nan 8.270 nan 0.000 0.436 192 T N 0.157 114.678 114.554 -0.054 0.000 2.881 192 T HA -0.082 4.270 4.350 0.004 0.000 0.270 192 T C 1.662 176.254 174.700 -0.179 0.000 1.068 192 T CA 0.982 63.027 62.100 -0.092 0.000 1.131 192 T CB 0.060 68.880 68.868 -0.079 0.000 0.871 192 T HN -0.018 nan 8.240 nan 0.000 0.479 193 L N -1.041 120.003 121.223 -0.298 0.000 2.221 193 L HA 0.365 4.707 4.340 0.004 0.000 0.202 193 L C 1.559 178.099 176.870 -0.550 0.000 1.074 193 L CA 1.383 55.858 54.840 -0.609 0.000 0.795 193 L CB -0.299 41.122 42.059 -1.064 0.000 0.960 193 L HN 0.405 nan 8.230 nan 0.000 0.458 194 Y N -3.284 117.020 120.300 0.007 0.000 2.432 194 Y HA 0.147 4.699 4.550 0.004 0.000 0.252 194 Y C 1.514 177.382 175.900 -0.054 0.000 1.097 194 Y CA -0.331 57.730 58.100 -0.065 0.000 1.250 194 Y CB 0.587 38.926 38.460 -0.202 0.000 1.245 194 Y HN -0.026 nan 8.280 nan 0.000 0.522 195 Q N -0.126 119.730 119.800 0.093 0.000 2.234 195 Q HA -0.279 4.063 4.340 0.004 0.000 0.178 195 Q C -0.412 175.623 176.000 0.058 0.000 2.907 195 Q CA 2.056 57.901 55.803 0.069 0.000 0.208 195 Q CB -1.619 27.172 28.738 0.088 0.000 0.209 195 Q HN 0.619 nan 8.270 nan 0.000 0.389 196 N N -0.281 118.444 118.700 0.042 0.000 2.381 196 N HA 0.301 5.044 4.740 0.004 0.000 0.254 196 N C 1.144 176.665 175.510 0.019 0.000 1.264 196 N CA 0.221 53.283 53.050 0.020 0.000 0.942 196 N CB 0.704 39.185 38.487 -0.011 0.000 1.190 196 N HN 0.011 nan 8.380 nan 0.000 0.495 197 V N -0.633 119.293 119.914 0.019 0.000 2.735 197 V HA 0.202 4.324 4.120 0.004 0.000 0.234 197 V C 1.269 177.372 176.094 0.015 0.000 1.121 197 V CA 0.754 63.067 62.300 0.021 0.000 1.160 197 V CB -0.210 31.627 31.823 0.023 0.000 0.908 197 V HN 0.843 nan 8.190 nan 0.000 0.495 198 G N 2.671 111.487 108.800 0.026 0.000 3.714 198 G HA2 0.382 4.344 3.960 0.004 0.000 0.276 198 G HA3 0.382 4.344 3.960 0.004 0.000 0.276 198 G C 0.407 175.350 174.900 0.072 0.000 1.058 198 G CA 0.406 45.529 45.100 0.038 0.000 1.700 198 G HN 0.480 nan 8.290 nan 0.000 0.605 199 T N -0.937 113.632 114.554 0.024 0.000 2.726 199 T HA 0.600 4.953 4.350 0.004 0.000 0.294 199 T C -0.107 174.662 174.700 0.114 0.000 1.013 199 T CA -0.328 61.768 62.100 -0.008 0.000 0.996 199 T CB 1.056 69.805 68.868 -0.199 0.000 1.016 199 T HN 0.753 nan 8.240 nan 0.000 0.529 200 Y N -2.566 117.701 120.300 -0.055 0.000 2.638 200 Y HA 0.710 5.263 4.550 0.004 0.000 0.335 200 Y C -1.816 174.077 175.900 -0.011 0.000 1.155 200 Y CA -1.701 56.387 58.100 -0.021 0.000 1.046 200 Y CB 0.952 39.412 38.460 -0.000 0.000 1.303 200 Y HN 0.514 nan 8.280 nan 0.000 0.460 201 V N 1.984 121.960 119.914 0.104 0.000 2.483 201 V HA 0.566 4.688 4.120 0.004 0.000 0.297 201 V C -0.789 175.413 176.094 0.180 0.000 1.027 201 V CA -0.530 61.801 62.300 0.052 0.000 0.855 201 V CB 1.532 33.387 31.823 0.054 0.000 0.995 201 V HN 0.827 nan 8.190 nan 0.000 0.424 202 S N 3.811 119.609 115.700 0.164 0.000 2.478 202 S HA 0.835 5.307 4.470 0.004 0.000 0.312 202 S C -0.946 173.641 174.600 -0.023 0.000 1.094 202 S CA -0.405 57.875 58.200 0.134 0.000 1.081 202 S CB 1.398 64.733 63.200 0.225 0.000 1.007 202 S HN 0.501 nan 8.310 nan 0.000 0.475 203 V N 3.532 123.356 119.914 -0.149 0.000 2.623 203 V HA 0.867 4.989 4.120 0.004 0.000 0.304 203 V C 0.394 176.288 176.094 -0.334 0.000 1.054 203 V CA -0.505 61.533 62.300 -0.435 0.000 0.882 203 V CB 1.692 32.966 31.823 -0.916 0.000 1.002 203 V HN 0.963 nan 8.190 nan 0.000 0.424 204 G N 1.852 110.441 108.800 -0.351 0.000 2.667 204 G HA2 0.809 4.771 3.960 0.004 0.000 0.298 204 G HA3 0.809 4.771 3.960 0.004 0.000 0.298 204 G C -0.635 174.138 174.900 -0.212 0.000 1.377 204 G CA 0.139 45.110 45.100 -0.215 0.000 0.964 204 G HN 0.918 nan 8.290 nan 0.000 0.493 205 T N -2.530 111.946 114.554 -0.130 0.000 2.590 205 T HA 0.531 4.883 4.350 0.004 0.000 0.282 205 T C 1.481 176.152 174.700 -0.049 0.000 0.989 205 T CA 0.564 62.609 62.100 -0.092 0.000 1.091 205 T CB 0.910 69.738 68.868 -0.067 0.000 1.460 205 T HN 0.321 nan 8.240 nan 0.000 0.499 206 S N 0.761 116.445 115.700 -0.026 0.000 2.365 206 S HA -0.093 4.380 4.470 0.004 0.000 0.225 206 S C 1.985 176.582 174.600 -0.005 0.000 1.039 206 S CA 2.415 60.610 58.200 -0.009 0.000 1.033 206 S CB -0.842 62.363 63.200 0.008 0.000 0.887 206 S HN 0.986 nan 8.310 nan 0.000 0.447 207 T N -1.896 112.658 114.554 -0.000 0.000 2.969 207 T HA 0.387 4.739 4.350 0.004 0.000 0.250 207 T C 0.220 174.921 174.700 0.002 0.000 1.021 207 T CA -0.333 61.771 62.100 0.006 0.000 1.003 207 T CB -0.098 68.782 68.868 0.018 0.000 1.040 207 T HN 0.162 nan 8.240 nan 0.000 0.492 208 L N 2.328 123.548 121.223 -0.005 0.000 2.357 208 L HA 0.755 5.098 4.340 0.004 0.000 0.273 208 L C -0.966 175.889 176.870 -0.025 0.000 1.080 208 L CA -0.330 54.509 54.840 -0.002 0.000 0.803 208 L CB 1.443 43.509 42.059 0.010 0.000 1.174 208 L HN 0.202 nan 8.230 nan 0.000 0.443 209 N N 3.128 121.825 118.700 -0.005 0.000 2.969 209 N HA 0.286 5.029 4.740 0.004 0.000 0.230 209 N C -1.759 173.762 175.510 0.018 0.000 1.397 209 N CA -0.442 52.602 53.050 -0.012 0.000 0.762 209 N CB 0.517 38.999 38.487 -0.008 0.000 1.495 209 N HN 0.660 nan 8.380 nan 0.000 0.583 210 K N 1.625 122.040 120.400 0.024 0.000 2.427 210 K HA 0.522 4.844 4.320 0.004 0.000 0.252 210 K C -1.214 175.431 176.600 0.076 0.000 0.931 210 K CA -0.756 55.579 56.287 0.079 0.000 0.793 210 K CB 1.745 34.352 32.500 0.180 0.000 1.211 210 K HN 0.369 nan 8.250 nan 0.000 0.426 211 R N 2.283 122.835 120.500 0.086 0.000 2.480 211 R HA 0.395 4.737 4.340 0.004 0.000 0.306 211 R C -1.460 174.916 176.300 0.126 0.000 0.958 211 R CA -0.425 55.739 56.100 0.106 0.000 0.861 211 R CB 1.742 32.078 30.300 0.061 0.000 1.171 211 R HN 0.582 nan 8.270 nan 0.000 0.445 212 S N 5.647 121.446 115.700 0.165 0.000 2.552 212 S HA 0.407 4.880 4.470 0.004 0.000 0.314 212 S C -0.210 174.485 174.600 0.159 0.000 1.099 212 S CA -0.876 57.420 58.200 0.160 0.000 1.070 212 S CB 1.191 64.502 63.200 0.185 0.000 0.998 212 S HN 0.558 nan 8.310 nan 0.000 0.474 213 I N 0.970 121.614 120.570 0.124 0.000 2.392 213 I HA 0.657 4.829 4.170 0.004 0.000 0.295 213 I C -3.026 173.137 176.117 0.078 0.000 0.985 213 I CA -2.913 58.446 61.300 0.098 0.000 1.221 213 I CB 0.417 38.454 38.000 0.061 0.000 1.366 213 I HN 0.217 nan 8.210 nan 0.000 0.467 214 P HA 0.327 nan 4.420 nan 0.000 0.275 214 P C -1.152 176.016 177.300 -0.220 0.000 1.228 214 P CA -0.068 63.071 63.100 0.066 0.000 0.786 214 P CB 0.486 32.235 31.700 0.082 0.000 0.927 215 E N 2.075 121.895 120.200 -0.634 0.000 2.092 215 E HA 0.335 4.688 4.350 0.004 0.000 0.271 215 E C -0.566 175.847 176.600 -0.310 0.000 0.919 215 E CA -0.616 55.503 56.400 -0.469 0.000 0.760 215 E CB 0.437 29.783 29.700 -0.591 0.000 1.106 215 E HN 0.299 nan 8.360 nan 0.000 0.408 216 I N 2.906 123.385 120.570 -0.152 0.000 2.396 216 I HA 0.403 4.575 4.170 0.004 0.000 0.289 216 I C 0.197 176.273 176.117 -0.068 0.000 1.056 216 I CA 0.163 61.416 61.300 -0.078 0.000 1.365 216 I CB 0.878 38.859 38.000 -0.031 0.000 1.407 216 I HN 0.514 nan 8.210 nan 0.000 0.509 217 A N 3.657 126.449 122.820 -0.046 0.000 2.612 217 A HA 0.755 5.077 4.320 0.004 0.000 0.293 217 A C -0.497 177.085 177.584 -0.004 0.000 1.075 217 A CA -0.715 51.304 52.037 -0.031 0.000 0.680 217 A CB 0.953 19.923 19.000 -0.050 0.000 1.279 217 A HN 0.491 nan 8.150 nan 0.000 0.411 218 T N 2.105 116.659 114.554 0.001 0.000 2.794 218 T HA 0.521 4.873 4.350 0.004 0.000 0.296 218 T C 0.073 174.781 174.700 0.012 0.000 0.949 218 T CA 0.212 62.319 62.100 0.011 0.000 1.101 218 T CB -0.033 68.840 68.868 0.009 0.000 0.905 218 T HN 0.577 nan 8.240 nan 0.000 0.516 219 R N 2.693 123.205 120.500 0.020 0.000 2.837 219 R HA 0.495 4.838 4.340 0.004 0.000 0.271 219 R C -2.786 173.525 176.300 0.018 0.000 0.993 219 R CA -2.178 53.934 56.100 0.020 0.000 0.931 219 R CB 0.719 31.036 30.300 0.028 0.000 1.206 219 R HN 0.368 nan 8.270 nan 0.000 0.474 220 P HA -0.033 nan 4.420 nan 0.000 0.267 220 P C -0.926 176.379 177.300 0.008 0.000 1.201 220 P CA 0.078 63.185 63.100 0.012 0.000 0.775 220 P CB 0.498 32.205 31.700 0.012 0.000 0.854 221 K N 0.869 121.272 120.400 0.005 0.000 2.205 221 K HA 0.456 4.779 4.320 0.004 0.000 0.279 221 K C -0.771 175.821 176.600 -0.013 0.000 1.027 221 K CA -0.617 55.667 56.287 -0.005 0.000 0.932 221 K CB 0.909 33.410 32.500 0.000 0.000 1.032 221 K HN 0.129 nan 8.250 nan 0.000 0.466 222 V N 3.776 123.670 119.914 -0.033 0.000 2.588 222 V HA 0.107 4.229 4.120 0.004 0.000 0.304 222 V C -0.286 175.775 176.094 -0.055 0.000 1.042 222 V CA -0.963 61.317 62.300 -0.033 0.000 0.877 222 V CB 1.538 33.344 31.823 -0.028 0.000 0.996 222 V HN 0.873 nan 8.190 nan 0.000 0.425 223 N N 3.691 122.373 118.700 -0.031 0.000 2.710 223 N HA -0.223 4.520 4.740 0.004 0.000 0.249 223 N C 1.199 176.688 175.510 -0.035 0.000 1.059 223 N CA 1.690 54.722 53.050 -0.029 0.000 0.720 223 N CB -1.103 37.364 38.487 -0.035 0.000 0.983 223 N HN 1.584 nan 8.380 nan 0.000 0.544 224 G N -1.937 106.848 108.800 -0.025 0.000 2.168 224 G HA2 -0.340 3.623 3.960 0.004 0.000 0.263 224 G HA3 -0.340 3.623 3.960 0.004 0.000 0.263 224 G C -0.257 174.632 174.900 -0.019 0.000 0.977 224 G CA 0.617 45.710 45.100 -0.012 0.000 0.659 224 G HN 0.443 nan 8.290 nan 0.000 0.533 225 Q N -0.394 119.362 119.800 -0.073 0.000 2.316 225 Q HA 0.608 4.950 4.340 0.004 0.000 0.264 225 Q C 1.232 177.198 176.000 -0.057 0.000 0.987 225 Q CA 0.045 55.789 55.803 -0.098 0.000 0.852 225 Q CB 1.373 29.887 28.738 -0.373 0.000 1.287 225 Q HN 0.310 nan 8.270 nan 0.000 0.448 226 G N 1.850 110.662 108.800 0.019 0.000 2.453 226 G HA2 0.020 3.983 3.960 0.004 0.000 0.215 226 G HA3 0.020 3.983 3.960 0.004 0.000 0.215 226 G C 0.693 175.638 174.900 0.076 0.000 1.147 226 G CA 0.471 45.596 45.100 0.042 0.000 0.802 226 G HN 0.611 nan 8.290 nan 0.000 0.535 227 G N -0.423 108.472 108.800 0.158 0.000 2.716 227 G HA2 0.473 4.436 3.960 0.004 0.000 0.251 227 G HA3 0.473 4.436 3.960 0.004 0.000 0.251 227 G C -0.324 174.712 174.900 0.228 0.000 1.224 227 G CA -0.386 44.879 45.100 0.276 0.000 0.891 227 G HN 0.205 nan 8.290 nan 0.000 0.561 228 R N -0.756 119.935 120.500 0.320 0.000 2.740 228 R HA 0.415 4.758 4.340 0.004 0.000 0.273 228 R C -0.839 175.585 176.300 0.207 0.000 0.998 228 R CA -0.728 55.519 56.100 0.245 0.000 0.900 228 R CB 2.018 32.414 30.300 0.160 0.000 1.223 228 R HN 0.530 nan 8.270 nan 0.000 0.466 229 M N 1.366 121.019 119.600 0.087 0.000 2.253 229 M HA 0.341 4.823 4.480 0.004 0.000 0.314 229 M C -0.342 175.595 176.300 -0.605 0.000 1.019 229 M CA -0.521 54.576 55.300 -0.338 0.000 0.932 229 M CB 2.530 34.912 32.600 -0.363 0.000 1.606 229 M HN 0.416 nan 8.290 nan 0.000 0.430 230 E N 3.445 123.155 120.200 -0.817 0.000 2.134 230 E HA 0.485 4.837 4.350 0.004 0.000 0.278 230 E C -1.698 174.379 176.600 -0.871 0.000 0.959 230 E CA -0.387 55.616 56.400 -0.662 0.000 0.783 230 E CB 1.014 30.415 29.700 -0.499 0.000 1.095 230 E HN 0.444 nan 8.360 nan 0.000 0.399 231 F N 2.032 121.635 119.950 -0.578 0.000 2.425 231 F HA 0.446 4.975 4.527 0.004 0.000 0.331 231 F C 0.399 175.679 175.800 -0.867 0.000 1.085 231 F CA -0.499 56.992 58.000 -0.849 0.000 1.028 231 F CB 2.083 40.324 39.000 -1.265 0.000 1.177 231 F HN 0.296 nan 8.300 nan 0.000 0.487 232 S N 1.782 116.996 115.700 -0.810 0.000 2.632 232 S HA 0.597 5.070 4.470 0.004 0.000 0.289 232 S C -1.613 172.510 174.600 -0.795 0.000 1.115 232 S CA -0.818 56.895 58.200 -0.813 0.000 0.889 232 S CB 2.230 64.803 63.200 -1.045 0.000 1.116 232 S HN 0.720 nan 8.310 nan 0.000 0.486 233 W N -0.042 120.958 121.300 -0.500 0.000 3.075 233 W HA 0.791 5.453 4.660 0.003 0.000 0.334 233 W C -1.354 175.262 176.519 0.161 0.000 1.243 233 W CA -0.711 56.576 57.345 -0.097 0.000 1.170 233 W CB 0.916 30.448 29.460 0.120 0.000 1.452 233 W HN 0.708 nan 8.180 nan 0.000 0.572 234 T N 0.839 115.718 114.554 0.542 0.000 2.840 234 T HA 0.539 4.891 4.350 0.004 0.000 0.317 234 T C -1.760 173.222 174.700 0.469 0.000 1.401 234 T CA -0.657 61.643 62.100 0.332 0.000 1.028 234 T CB 1.448 70.522 68.868 0.342 0.000 1.317 234 T HN 0.453 nan 8.240 nan 0.000 0.495 235 L N 3.569 124.999 121.223 0.345 0.000 2.265 235 L HA 0.534 4.876 4.340 0.004 0.000 0.289 235 L C -0.474 176.519 176.870 0.205 0.000 1.033 235 L CA -0.980 54.043 54.840 0.305 0.000 0.814 235 L CB 1.250 43.481 42.059 0.287 0.000 1.203 235 L HN 0.461 nan 8.230 nan 0.000 0.423 236 L N 3.975 125.314 121.223 0.195 0.000 2.283 236 L HA 0.280 4.622 4.340 0.004 0.000 0.287 236 L C 0.337 177.265 176.870 0.097 0.000 1.073 236 L CA 0.183 55.104 54.840 0.134 0.000 0.822 236 L CB 0.710 42.861 42.059 0.153 0.000 1.186 236 L HN 0.467 nan 8.230 nan 0.000 0.436 237 E N 1.574 121.819 120.200 0.074 0.000 2.376 237 E HA 0.278 4.630 4.350 0.004 0.000 0.254 237 E C -0.170 176.446 176.600 0.025 0.000 1.213 237 E CA -0.007 56.431 56.400 0.065 0.000 0.945 237 E CB 0.671 30.416 29.700 0.075 0.000 1.057 237 E HN 0.709 nan 8.360 nan 0.000 0.479 238 T N -0.808 113.765 114.554 0.032 0.000 2.916 238 T HA 0.056 4.408 4.350 0.004 0.000 0.303 238 T C -0.141 174.592 174.700 0.055 0.000 1.025 238 T CA 0.076 62.139 62.100 -0.062 0.000 1.142 238 T CB -0.026 68.867 68.868 0.042 0.000 0.947 238 T HN 0.719 nan 8.240 nan 0.000 0.544 239 W N -0.735 120.539 121.300 -0.044 0.000 3.520 239 W HA -0.183 4.479 4.660 0.004 0.000 0.305 239 W C 0.191 176.669 176.519 -0.068 0.000 1.150 239 W CA 0.774 58.081 57.345 -0.064 0.000 0.656 239 W CB -1.948 27.486 29.460 -0.044 0.000 2.198 239 W HN 0.868 nan 8.180 nan 0.000 1.417 240 D N 0.006 120.425 120.400 0.032 0.000 2.387 240 D HA 0.605 5.248 4.640 0.004 0.000 0.255 240 D C -0.384 175.867 176.300 -0.081 0.000 1.081 240 D CA -0.148 53.852 54.000 0.000 0.000 0.994 240 D CB 1.774 42.582 40.800 0.013 0.000 1.127 240 D HN -0.069 nan 8.370 nan 0.000 0.513 241 V N 1.499 121.369 119.914 -0.074 0.000 2.823 241 V HA 0.618 4.741 4.120 0.004 0.000 0.312 241 V C -1.132 174.901 176.094 -0.103 0.000 1.072 241 V CA -0.809 61.423 62.300 -0.113 0.000 0.937 241 V CB 1.733 33.491 31.823 -0.107 0.000 1.013 241 V HN 0.590 nan 8.190 nan 0.000 0.430 242 I N 4.524 125.027 120.570 -0.111 0.000 2.404 242 I HA 0.584 4.756 4.170 0.004 0.000 0.293 242 I C -0.862 175.053 176.117 -0.338 0.000 0.992 242 I CA -0.538 60.616 61.300 -0.244 0.000 1.149 242 I CB 1.497 39.346 38.000 -0.252 0.000 1.315 242 I HN 0.758 nan 8.210 nan 0.000 0.446 243 N N 7.720 126.161 118.700 -0.430 0.000 2.443 243 N HA 0.374 5.116 4.740 0.004 0.000 0.269 243 N C -1.466 173.772 175.510 -0.452 0.000 0.985 243 N CA -0.201 52.658 53.050 -0.318 0.000 0.921 243 N CB 1.480 39.870 38.487 -0.161 0.000 1.195 243 N HN 0.355 nan 8.380 nan 0.000 0.492 244 F N 0.774 120.701 119.950 -0.039 0.000 2.404 244 F HA 0.350 4.879 4.527 0.004 0.000 0.339 244 F C 0.894 176.710 175.800 0.028 0.000 1.105 244 F CA -0.553 57.423 58.000 -0.039 0.000 1.087 244 F CB 1.605 40.623 39.000 0.030 0.000 1.143 244 F HN 0.279 nan 8.300 nan 0.000 0.491 245 E N 1.864 122.180 120.200 0.194 0.000 2.290 245 E HA 0.538 4.890 4.350 0.004 0.000 0.274 245 E C -1.695 174.931 176.600 0.042 0.000 0.889 245 E CA -0.512 55.983 56.400 0.157 0.000 0.760 245 E CB 1.957 31.767 29.700 0.183 0.000 1.206 245 E HN 0.555 nan 8.360 nan 0.000 0.419 246 S N 1.732 117.390 115.700 -0.069 0.000 2.535 246 S HA 0.271 4.744 4.470 0.004 0.000 0.272 246 S C -0.106 174.342 174.600 -0.253 0.000 1.149 246 S CA -0.069 57.948 58.200 -0.305 0.000 0.888 246 S CB 1.457 64.572 63.200 -0.143 0.000 1.110 246 S HN 0.590 nan 8.310 nan 0.000 0.463 247 T N 0.397 114.627 114.554 -0.540 0.000 3.105 247 T HA 0.618 4.970 4.350 0.004 0.000 0.253 247 T C 0.850 175.219 174.700 -0.552 0.000 1.047 247 T CA 0.295 62.234 62.100 -0.268 0.000 0.944 247 T CB -0.113 68.622 68.868 -0.222 0.000 1.016 247 T HN 1.574 nan 8.240 nan 0.000 0.544 248 G N 0.681 109.097 108.800 -0.639 0.000 2.345 248 G HA2 0.307 4.269 3.960 0.004 0.000 0.310 248 G HA3 0.307 4.269 3.960 0.004 0.000 0.310 248 G C -0.357 174.077 174.900 -0.777 0.000 1.476 248 G CA -0.354 44.124 45.100 -1.037 0.000 0.978 248 G HN 0.031 nan 8.290 nan 0.000 0.656 249 N N -2.345 115.693 118.700 -1.103 0.000 2.984 249 N HA -0.172 4.571 4.740 0.004 0.000 0.227 249 N C 0.349 175.706 175.510 -0.255 0.000 0.903 249 N CA 1.098 53.743 53.050 -0.674 0.000 0.995 249 N CB -0.703 37.498 38.487 -0.477 0.000 1.065 249 N HN 1.017 nan 8.380 nan 0.000 0.585 250 L N 2.615 123.727 121.223 -0.185 0.000 2.331 250 L HA 0.360 4.702 4.340 0.004 0.000 0.278 250 L C -0.023 176.775 176.870 -0.119 0.000 1.106 250 L CA -0.048 54.718 54.840 -0.123 0.000 0.824 250 L CB 0.449 42.422 42.059 -0.142 0.000 1.142 250 L HN -0.006 nan 8.230 nan 0.000 0.443 251 I N 6.219 126.725 120.570 -0.107 0.000 2.307 251 I HA 0.382 4.555 4.170 0.004 0.000 0.287 251 I C 0.578 176.698 176.117 0.004 0.000 1.054 251 I CA -0.446 60.823 61.300 -0.053 0.000 1.218 251 I CB 0.167 38.153 38.000 -0.022 0.000 1.398 251 I HN 0.745 nan 8.210 nan 0.000 0.475 252 A N 9.534 132.292 122.820 -0.103 0.000 2.322 252 A HA 0.741 5.063 4.320 0.004 0.000 0.269 252 A C -2.374 175.187 177.584 -0.038 0.000 1.094 252 A CA -1.073 50.842 52.037 -0.203 0.000 0.807 252 A CB -0.023 18.807 19.000 -0.284 0.000 1.047 252 A HN 0.414 nan 8.150 nan 0.000 0.487 253 P HA 0.260 nan 4.420 nan 0.000 0.277 253 P C 0.052 177.367 177.300 0.025 0.000 1.240 253 P CA -0.128 63.001 63.100 0.049 0.000 0.798 253 P CB 1.103 32.867 31.700 0.107 0.000 0.979 254 E N 0.636 120.840 120.200 0.008 0.000 2.372 254 E HA 0.056 4.409 4.350 0.004 0.000 0.201 254 E C -0.504 175.794 176.600 -0.503 0.000 0.938 254 E CA 0.176 56.453 56.400 -0.205 0.000 0.944 254 E CB 0.230 29.796 29.700 -0.224 0.000 0.937 254 E HN 0.417 nan 8.360 nan 0.000 0.495 255 Y N -0.945 119.261 120.300 -0.157 0.000 2.524 255 Y HA 0.654 5.206 4.550 0.004 0.000 0.344 255 Y C 0.519 176.171 175.900 -0.414 0.000 1.012 255 Y CA -0.667 57.230 58.100 -0.339 0.000 1.068 255 Y CB 2.249 40.448 38.460 -0.435 0.000 1.249 255 Y HN -0.032 nan 8.280 nan 0.000 0.468 256 G N 0.516 109.075 108.800 -0.401 0.000 2.685 256 G HA2 0.675 4.638 3.960 0.004 0.000 0.298 256 G HA3 0.675 4.638 3.960 0.004 0.000 0.298 256 G C -2.087 172.359 174.900 -0.757 0.000 1.277 256 G CA -0.758 44.116 45.100 -0.378 0.000 0.986 256 G HN 0.338 nan 8.290 nan 0.000 0.487 257 F N 0.570 120.451 119.950 -0.115 0.000 2.434 257 F HA 0.402 4.932 4.527 0.004 0.000 0.355 257 F C 0.590 176.223 175.800 -0.279 0.000 1.115 257 F CA -0.858 56.938 58.000 -0.339 0.000 1.010 257 F CB 2.036 40.746 39.000 -0.483 0.000 1.234 257 F HN 0.071 nan 8.300 nan 0.000 0.439 258 K N 4.426 124.730 120.400 -0.160 0.000 2.430 258 K HA 0.258 4.580 4.320 0.004 0.000 0.280 258 K C -0.407 176.139 176.600 -0.089 0.000 1.063 258 K CA 0.312 56.562 56.287 -0.061 0.000 1.071 258 K CB 0.806 33.303 32.500 -0.005 0.000 0.899 258 K HN 0.664 nan 8.250 nan 0.000 0.473 259 I N 0.852 121.441 120.570 0.031 0.000 2.689 259 I HA 0.280 4.453 4.170 0.004 0.000 0.299 259 I C -1.036 175.143 176.117 0.104 0.000 1.059 259 I CA -0.391 60.962 61.300 0.089 0.000 1.055 259 I CB 2.056 40.160 38.000 0.173 0.000 1.243 259 I HN 0.425 nan 8.210 nan 0.000 0.425 260 S N 5.921 121.677 115.700 0.094 0.000 2.538 260 S HA 0.532 5.004 4.470 0.004 0.000 0.288 260 S C -1.113 173.496 174.600 0.015 0.000 1.108 260 S CA -0.765 57.474 58.200 0.064 0.000 0.971 260 S CB 1.747 64.991 63.200 0.074 0.000 1.041 260 S HN 0.485 nan 8.310 nan 0.000 0.483 261 K N 1.822 122.228 120.400 0.010 0.000 2.463 261 K HA 0.577 4.899 4.320 0.004 0.000 0.255 261 K C 0.989 177.574 176.600 -0.025 0.000 0.942 261 K CA -0.547 55.726 56.287 -0.024 0.000 0.814 261 K CB 1.472 33.964 32.500 -0.013 0.000 1.122 261 K HN 0.616 nan 8.250 nan 0.000 0.425 262 R N 2.441 122.910 120.500 -0.053 0.000 2.072 262 R HA 0.126 4.468 4.340 0.004 0.000 0.221 262 R C 1.084 177.353 176.300 -0.051 0.000 1.166 262 R CA 1.798 57.866 56.100 -0.053 0.000 0.917 262 R CB -1.098 29.154 30.300 -0.080 0.000 0.815 262 R HN 0.761 nan 8.270 nan 0.000 0.444 263 G N -1.896 106.855 108.800 -0.081 0.000 3.212 263 G HA2 0.514 4.477 3.960 0.004 0.000 0.188 263 G HA3 0.514 4.477 3.960 0.004 0.000 0.188 263 G C -0.707 174.156 174.900 -0.062 0.000 1.254 263 G CA 0.375 45.435 45.100 -0.066 0.000 0.957 263 G HN 0.580 nan 8.290 nan 0.000 0.596 264 S N -1.833 113.848 115.700 -0.031 0.000 2.677 264 S HA 0.834 5.306 4.470 0.004 0.000 0.304 264 S C -0.071 174.572 174.600 0.071 0.000 1.108 264 S CA -0.322 57.858 58.200 -0.033 0.000 0.944 264 S CB 1.839 65.013 63.200 -0.043 0.000 1.127 264 S HN 0.771 nan 8.310 nan 0.000 0.511 265 S N -0.781 114.953 115.700 0.056 0.000 3.952 265 S HA 0.889 5.361 4.470 0.004 0.000 0.293 265 S C -0.670 173.981 174.600 0.084 0.000 1.090 265 S CA 0.014 58.328 58.200 0.190 0.000 1.264 265 S CB 0.913 64.243 63.200 0.218 0.000 1.393 265 S HN 1.044 nan 8.310 nan 0.000 0.757 266 G N 0.322 109.175 108.800 0.087 0.000 2.690 266 G HA2 0.647 4.609 3.960 0.004 0.000 0.291 266 G HA3 0.647 4.609 3.960 0.004 0.000 0.291 266 G C -1.847 173.075 174.900 0.037 0.000 1.403 266 G CA -0.681 44.436 45.100 0.029 0.000 0.864 266 G HN 0.653 nan 8.290 nan 0.000 0.480 267 I N 1.087 121.645 120.570 -0.020 0.000 2.342 267 I HA 0.351 4.524 4.170 0.004 0.000 0.291 267 I C 0.353 176.454 176.117 -0.026 0.000 1.010 267 I CA -0.347 60.926 61.300 -0.044 0.000 1.308 267 I CB 1.721 39.654 38.000 -0.111 0.000 1.400 267 I HN 0.414 nan 8.210 nan 0.000 0.488 268 M N 6.983 126.590 119.600 0.011 0.000 2.129 268 M HA 0.367 4.849 4.480 0.004 0.000 0.348 268 M C -0.916 175.354 176.300 -0.050 0.000 1.116 268 M CA -0.450 54.843 55.300 -0.011 0.000 1.022 268 M CB 0.516 33.146 32.600 0.051 0.000 1.599 268 M HN 0.253 nan 8.290 nan 0.000 0.449 269 K N 3.350 123.712 120.400 -0.063 0.000 2.262 269 K HA 0.539 4.862 4.320 0.004 0.000 0.282 269 K C -0.683 175.873 176.600 -0.073 0.000 1.066 269 K CA -0.022 56.225 56.287 -0.065 0.000 0.901 269 K CB 1.403 33.874 32.500 -0.047 0.000 1.089 269 K HN 0.745 nan 8.250 nan 0.000 0.476 270 T N 0.552 115.061 114.554 -0.076 0.000 2.775 270 T HA 0.181 4.534 4.350 0.004 0.000 0.320 270 T C -0.404 174.253 174.700 -0.072 0.000 1.597 270 T CA -0.568 61.486 62.100 -0.078 0.000 1.022 270 T CB 0.829 69.639 68.868 -0.096 0.000 1.485 270 T HN 0.530 nan 8.240 nan 0.000 0.494 271 E N 0.584 120.746 120.200 -0.063 0.000 2.415 271 E HA 0.144 4.496 4.350 0.004 0.000 0.197 271 E C 0.446 177.010 176.600 -0.060 0.000 1.007 271 E CA 0.168 56.534 56.400 -0.057 0.000 0.890 271 E CB 0.345 30.019 29.700 -0.043 0.000 0.891 271 E HN 0.480 nan 8.360 nan 0.000 0.496 272 K N 1.439 121.802 120.400 -0.061 0.000 2.188 272 K HA 0.087 4.410 4.320 0.004 0.000 0.246 272 K C 0.527 177.089 176.600 -0.065 0.000 1.026 272 K CA 0.559 56.812 56.287 -0.056 0.000 0.871 272 K CB 0.267 32.733 32.500 -0.056 0.000 1.042 272 K HN -0.018 nan 8.250 nan 0.000 0.509 273 T N -1.884 112.635 114.554 -0.058 0.000 2.907 273 T HA 0.319 4.671 4.350 0.004 0.000 0.292 273 T C -0.020 174.644 174.700 -0.059 0.000 1.043 273 T CA -1.027 61.032 62.100 -0.069 0.000 1.003 273 T CB 1.025 69.855 68.868 -0.064 0.000 1.084 273 T HN 0.411 nan 8.240 nan 0.000 0.483 274 L N 1.195 122.372 121.223 -0.076 0.000 2.543 274 L HA 0.143 4.486 4.340 0.004 0.000 0.285 274 L C 0.658 177.504 176.870 -0.040 0.000 1.236 274 L CA 0.595 55.399 54.840 -0.060 0.000 0.871 274 L CB 0.533 42.539 42.059 -0.087 0.000 1.121 274 L HN 0.988 nan 8.230 nan 0.000 0.501 275 E N 3.797 123.983 120.200 -0.022 0.000 3.254 275 E HA 0.015 4.367 4.350 0.004 0.000 0.184 275 E C -0.346 176.249 176.600 -0.008 0.000 0.967 275 E CA -0.181 56.210 56.400 -0.016 0.000 1.311 275 E CB 0.201 29.894 29.700 -0.012 0.000 1.071 275 E HN 0.734 nan 8.360 nan 0.000 0.456 276 N N 0.824 119.520 118.700 -0.007 0.000 2.708 276 N HA -0.170 4.572 4.740 0.004 0.000 0.255 276 N C -1.000 174.512 175.510 0.003 0.000 1.046 276 N CA 1.132 54.180 53.050 -0.003 0.000 0.715 276 N CB -1.939 36.544 38.487 -0.006 0.000 0.895 276 N HN 0.489 nan 8.380 nan 0.000 0.545 277 c N -1.560 117.045 118.600 0.008 0.000 3.236 277 c HA 0.903 5.475 4.570 0.004 0.000 0.376 277 c C -0.255 173.844 174.090 0.015 0.000 2.349 277 c CA -0.788 55.546 56.329 0.010 0.000 1.235 277 c CB 1.505 44.020 42.510 0.008 0.000 2.754 277 c HN 0.570 nan 8.230 nan 0.000 0.443 278 E N 0.031 120.239 120.200 0.013 0.000 2.314 278 E HA 0.794 5.146 4.350 0.004 0.000 0.272 278 E C -0.685 175.919 176.600 0.008 0.000 0.884 278 E CA 0.209 56.618 56.400 0.015 0.000 0.753 278 E CB 2.135 31.843 29.700 0.012 0.000 1.213 278 E HN 1.188 nan 8.360 nan 0.000 0.432 279 T N -0.117 114.442 114.554 0.008 0.000 2.792 279 T HA 0.634 4.987 4.350 0.004 0.000 0.303 279 T C 0.240 174.938 174.700 -0.004 0.000 1.310 279 T CA -0.318 61.777 62.100 -0.009 0.000 1.007 279 T CB 1.142 69.991 68.868 -0.032 0.000 1.335 279 T HN 0.352 nan 8.240 nan 0.000 0.504 280 K N -1.426 118.964 120.400 -0.016 0.000 2.358 280 K HA 0.602 4.924 4.320 0.004 0.000 0.197 280 K C 0.634 177.212 176.600 -0.035 0.000 1.025 280 K CA 0.264 56.549 56.287 -0.003 0.000 1.104 280 K CB -0.592 31.907 32.500 -0.003 0.000 0.855 280 K HN 1.060 nan 8.250 nan 0.000 0.531 281 c N 1.131 119.683 118.600 -0.079 0.000 2.705 281 c HA 0.673 5.246 4.570 0.004 0.000 0.369 281 c C -1.854 172.133 174.090 -0.172 0.000 1.069 281 c CA -0.745 55.498 56.329 -0.144 0.000 1.260 281 c CB 0.847 43.264 42.510 -0.155 0.000 1.764 281 c HN 0.601 nan 8.230 nan 0.000 0.469 282 Q N 3.190 122.848 119.800 -0.238 0.000 2.342 282 Q HA 0.827 5.169 4.340 0.004 0.000 0.267 282 Q C -0.046 175.789 176.000 -0.274 0.000 1.038 282 Q CA 0.117 55.763 55.803 -0.262 0.000 0.832 282 Q CB 1.998 30.499 28.738 -0.395 0.000 1.323 282 Q HN 0.959 nan 8.270 nan 0.000 0.448 283 T N -0.125 114.280 114.554 -0.248 0.000 2.907 283 T HA 0.624 4.976 4.350 0.004 0.000 0.290 283 T C -2.196 172.313 174.700 -0.320 0.000 1.066 283 T CA -2.068 59.865 62.100 -0.277 0.000 1.012 283 T CB 1.489 70.212 68.868 -0.242 0.000 1.184 283 T HN 0.451 nan 8.240 nan 0.000 0.522 284 P HA 0.215 nan 4.420 nan 0.000 0.234 284 P C 1.119 178.212 177.300 -0.345 0.000 1.167 284 P CA 0.427 63.297 63.100 -0.382 0.000 0.763 284 P CB 0.019 31.415 31.700 -0.506 0.000 0.835 285 L N -2.852 118.120 121.223 -0.418 0.000 2.388 285 L HA 0.399 4.741 4.340 0.004 0.000 0.209 285 L C 1.221 177.774 176.870 -0.528 0.000 1.061 285 L CA 0.448 55.016 54.840 -0.453 0.000 0.834 285 L CB -0.247 41.471 42.059 -0.569 0.000 1.029 285 L HN 0.041 nan 8.230 nan 0.000 0.473 286 G N -0.881 107.639 108.800 -0.466 0.000 2.322 286 G HA2 0.501 4.463 3.960 0.004 0.000 0.295 286 G HA3 0.501 4.463 3.960 0.004 0.000 0.295 286 G C -1.851 172.968 174.900 -0.134 0.000 1.369 286 G CA -0.161 44.806 45.100 -0.223 0.000 0.821 286 G HN 0.056 nan 8.290 nan 0.000 0.536 287 A N -1.015 121.784 122.820 -0.036 0.000 2.304 287 A HA 0.755 5.077 4.320 0.004 0.000 0.271 287 A C -0.092 177.484 177.584 -0.013 0.000 1.091 287 A CA -0.324 51.685 52.037 -0.046 0.000 0.812 287 A CB 0.668 19.650 19.000 -0.029 0.000 1.056 287 A HN 1.585 nan 8.150 nan 0.000 0.489 288 I N 2.120 122.656 120.570 -0.057 0.000 2.410 288 I HA 0.312 4.484 4.170 0.004 0.000 0.286 288 I C -0.292 175.795 176.117 -0.049 0.000 1.009 288 I CA -0.909 60.358 61.300 -0.055 0.000 1.111 288 I CB 0.964 38.881 38.000 -0.139 0.000 1.262 288 I HN 0.798 nan 8.210 nan 0.000 0.443 289 N N 3.135 121.820 118.700 -0.025 0.000 2.511 289 N HA 0.559 5.302 4.740 0.004 0.000 0.249 289 N C -0.709 174.791 175.510 -0.018 0.000 0.971 289 N CA 0.159 53.196 53.050 -0.022 0.000 0.938 289 N CB 1.472 39.952 38.487 -0.013 0.000 1.131 289 N HN 0.810 nan 8.380 nan 0.000 0.505 290 T N 0.624 115.163 114.554 -0.025 0.000 2.942 290 T HA 0.301 4.653 4.350 0.004 0.000 0.327 290 T C 0.728 175.413 174.700 -0.025 0.000 1.360 290 T CA -0.345 61.745 62.100 -0.018 0.000 1.055 290 T CB 0.685 69.548 68.868 -0.010 0.000 1.261 290 T HN 0.489 nan 8.240 nan 0.000 0.485 291 T N 1.622 116.165 114.554 -0.018 0.000 3.051 291 T HA 0.356 4.708 4.350 0.004 0.000 0.255 291 T C 1.204 175.882 174.700 -0.036 0.000 1.085 291 T CA -0.098 61.986 62.100 -0.026 0.000 1.109 291 T CB -0.278 68.581 68.868 -0.016 0.000 0.921 291 T HN 0.488 nan 8.240 nan 0.000 0.488 292 L N 1.999 123.210 121.223 -0.020 0.000 2.499 292 L HA 0.167 4.510 4.340 0.004 0.000 0.281 292 L C -1.353 175.462 176.870 -0.091 0.000 1.234 292 L CA -1.361 53.467 54.840 -0.019 0.000 0.839 292 L CB 0.117 42.198 42.059 0.037 0.000 1.104 292 L HN 0.046 nan 8.230 nan 0.000 0.500 293 P HA 0.122 nan 4.420 nan 0.000 0.245 293 P C -0.549 176.309 177.300 -0.738 0.000 1.203 293 P CA 0.674 63.465 63.100 -0.515 0.000 0.792 293 P CB 0.385 31.652 31.700 -0.721 0.000 0.997 294 F N -0.419 119.521 119.950 -0.016 0.000 2.588 294 F HA 0.516 5.045 4.527 0.004 0.000 0.310 294 F C 0.553 176.391 175.800 0.063 0.000 1.082 294 F CA -0.874 57.110 58.000 -0.026 0.000 0.929 294 F CB 1.366 40.333 39.000 -0.055 0.000 1.254 294 F HN -0.115 nan 8.300 nan 0.000 0.455 295 H N -0.960 118.211 119.070 0.167 0.000 2.990 295 H HA 0.594 5.152 4.556 0.004 0.000 0.343 295 H C -1.089 174.285 175.328 0.077 0.000 1.270 295 H CA -1.090 55.029 56.048 0.117 0.000 1.118 295 H CB 1.588 31.421 29.762 0.118 0.000 1.861 295 H HN 0.362 nan 8.280 nan 0.000 0.544 296 N N 1.032 119.764 118.700 0.053 0.000 2.387 296 N HA 0.110 4.852 4.740 0.004 0.000 0.259 296 N C -0.253 175.442 175.510 0.308 0.000 1.369 296 N CA -0.234 52.782 53.050 -0.056 0.000 0.867 296 N CB -0.450 37.965 38.487 -0.119 0.000 1.341 296 N HN 0.721 nan 8.380 nan 0.000 0.495 297 I N -0.416 120.503 120.570 0.581 0.000 2.233 297 I HA -0.026 4.146 4.170 0.004 0.000 0.243 297 I C 0.516 176.898 176.117 0.440 0.000 1.093 297 I CA 1.084 62.662 61.300 0.463 0.000 1.380 297 I CB -0.118 38.120 38.000 0.396 0.000 1.067 297 I HN 0.325 nan 8.210 nan 0.000 0.413 298 H N -1.011 118.263 119.070 0.341 0.000 3.114 298 H HA 0.130 4.688 4.556 0.004 0.000 0.325 298 H C -2.417 172.707 175.328 -0.341 0.000 1.206 298 H CA -0.966 55.095 56.048 0.023 0.000 1.316 298 H CB 2.220 31.964 29.762 -0.031 0.000 1.981 298 H HN -0.268 nan 8.280 nan 0.000 0.527 299 P HA 0.085 nan 4.420 nan 0.000 0.227 299 P C 0.649 177.774 177.300 -0.291 0.000 1.161 299 P CA 0.578 63.060 63.100 -1.029 0.000 0.788 299 P CB 0.588 31.773 31.700 -0.858 0.000 0.822 300 L N 0.850 122.118 121.223 0.075 0.000 2.466 300 L HA 0.202 4.544 4.340 0.004 0.000 0.248 300 L C 0.851 177.719 176.870 -0.002 0.000 1.240 300 L CA -0.438 54.449 54.840 0.078 0.000 1.180 300 L CB -0.663 41.501 42.059 0.175 0.000 1.413 300 L HN 0.043 nan 8.230 nan 0.000 0.406 301 T N -1.536 112.980 114.554 -0.064 0.000 2.862 301 T HA 0.695 5.048 4.350 0.004 0.000 0.276 301 T C -0.119 174.442 174.700 -0.230 0.000 0.974 301 T CA -0.604 61.408 62.100 -0.146 0.000 0.966 301 T CB 2.216 71.007 68.868 -0.129 0.000 1.072 301 T HN 0.158 nan 8.240 nan 0.000 0.538 302 I N 0.899 121.280 120.570 -0.315 0.000 2.571 302 I HA 0.607 4.779 4.170 0.004 0.000 0.289 302 I C 0.580 176.426 176.117 -0.452 0.000 1.115 302 I CA -0.360 60.689 61.300 -0.419 0.000 1.045 302 I CB 1.475 39.215 38.000 -0.434 0.000 1.238 302 I HN 1.249 nan 8.210 nan 0.000 0.424 303 G N 5.323 113.692 108.800 -0.718 0.000 2.265 303 G HA2 -0.076 3.886 3.960 0.004 0.000 0.246 303 G HA3 -0.076 3.886 3.960 0.004 0.000 0.246 303 G C -1.174 173.503 174.900 -0.371 0.000 1.299 303 G CA -0.818 44.010 45.100 -0.453 0.000 1.117 303 G HN 0.553 nan 8.290 nan 0.000 0.485 304 E N 0.088 120.236 120.200 -0.087 0.000 1.993 304 E HA 0.521 4.873 4.350 0.004 0.000 0.271 304 E C -0.531 176.006 176.600 -0.105 0.000 1.008 304 E CA -0.271 56.092 56.400 -0.061 0.000 0.814 304 E CB 0.781 30.494 29.700 0.021 0.000 1.098 304 E HN 0.607 nan 8.360 nan 0.000 0.407 305 c N 4.052 122.571 118.600 -0.134 0.000 2.561 305 c HA 0.504 5.076 4.570 0.004 0.000 0.319 305 c C -2.100 171.936 174.090 -0.090 0.000 1.198 305 c CA -1.909 54.344 56.329 -0.126 0.000 1.665 305 c CB 1.063 43.490 42.510 -0.138 0.000 2.258 305 c HN 0.596 nan 8.230 nan 0.000 0.493 306 P HA 0.112 nan 4.420 nan 0.000 0.269 306 P C -0.698 176.626 177.300 0.040 0.000 1.211 306 P CA -0.115 62.971 63.100 -0.023 0.000 0.781 306 P CB 0.465 32.231 31.700 0.111 0.000 0.877 307 K N 1.082 121.371 120.400 -0.185 0.000 2.326 307 K HA 0.137 4.460 4.320 0.004 0.000 0.275 307 K C -0.749 175.855 176.600 0.006 0.000 1.018 307 K CA -0.033 56.137 56.287 -0.195 0.000 0.962 307 K CB -0.249 31.936 32.500 -0.524 0.000 0.953 307 K HN 0.358 nan 8.250 nan 0.000 0.475 308 Y N 4.497 124.697 120.300 -0.168 0.000 2.327 308 Y HA 0.424 4.977 4.550 0.004 0.000 0.336 308 Y C -0.585 175.254 175.900 -0.102 0.000 1.035 308 Y CA -0.573 57.316 58.100 -0.353 0.000 1.165 308 Y CB 0.576 38.863 38.460 -0.287 0.000 1.181 308 Y HN 0.296 nan 8.280 nan 0.000 0.494 309 V N 3.286 122.747 119.914 -0.755 0.000 3.040 309 V HA 0.506 4.629 4.120 0.004 0.000 0.312 309 V C 0.247 175.941 176.094 -0.666 0.000 1.115 309 V CA -1.229 60.771 62.300 -0.499 0.000 0.998 309 V CB 2.215 33.861 31.823 -0.294 0.000 1.042 309 V HN 0.800 nan 8.190 nan 0.000 0.433 310 K N 0.455 120.643 120.400 -0.352 0.000 2.486 310 K HA 0.186 4.508 4.320 0.004 0.000 0.194 310 K C 1.063 177.553 176.600 -0.183 0.000 1.033 310 K CA 0.291 56.433 56.287 -0.242 0.000 1.004 310 K CB 0.248 32.688 32.500 -0.100 0.000 0.798 310 K HN 0.724 nan 8.250 nan 0.000 0.495 311 S N 1.646 117.226 115.700 -0.199 0.000 2.573 311 S HA -0.041 4.431 4.470 0.004 0.000 0.277 311 S C 0.107 174.631 174.600 -0.128 0.000 1.346 311 S CA -0.135 57.973 58.200 -0.154 0.000 1.034 311 S CB 0.478 63.565 63.200 -0.188 0.000 0.879 311 S HN 0.327 nan 8.310 nan 0.000 0.528 312 D N 1.472 121.822 120.400 -0.083 0.000 2.673 312 D HA 0.262 4.905 4.640 0.004 0.000 0.278 312 D C -0.130 176.148 176.300 -0.037 0.000 1.393 312 D CA -0.304 53.665 54.000 -0.052 0.000 0.805 312 D CB 0.048 40.830 40.800 -0.030 0.000 1.110 312 D HN 0.279 nan 8.370 nan 0.000 0.476 313 R N 0.464 120.934 120.500 -0.050 0.000 3.072 313 R HA 0.259 4.601 4.340 0.004 0.000 0.293 313 R C -1.715 174.553 176.300 -0.053 0.000 1.210 313 R CA -0.358 55.720 56.100 -0.036 0.000 1.121 313 R CB 0.801 31.083 30.300 -0.030 0.000 1.286 313 R HN 0.065 nan 8.270 nan 0.000 0.393 314 L N 4.353 125.553 121.223 -0.039 0.000 2.457 314 L HA 0.425 4.767 4.340 0.004 0.000 0.252 314 L C -0.563 176.308 176.870 0.000 0.000 1.132 314 L CA -0.808 54.005 54.840 -0.045 0.000 0.938 314 L CB 1.758 43.767 42.059 -0.084 0.000 1.246 314 L HN 0.177 nan 8.230 nan 0.000 0.476 315 V N 2.604 122.518 119.914 0.000 0.000 2.407 315 V HA 0.322 4.445 4.120 0.004 0.000 0.278 315 V C 0.042 176.151 176.094 0.025 0.000 1.037 315 V CA -0.508 61.804 62.300 0.021 0.000 0.900 315 V CB 2.159 33.993 31.823 0.017 0.000 0.983 315 V HN 0.324 nan 8.190 nan 0.000 0.459 316 L N 4.661 125.911 121.223 0.044 0.000 2.275 316 L HA 0.689 5.031 4.340 0.004 0.000 0.288 316 L C 0.648 177.555 176.870 0.062 0.000 1.046 316 L CA -0.004 54.865 54.840 0.048 0.000 0.805 316 L CB 1.202 43.298 42.059 0.061 0.000 1.193 316 L HN 0.804 nan 8.230 nan 0.000 0.426 317 A N 2.640 125.493 122.820 0.054 0.000 2.477 317 A HA 0.464 4.786 4.320 0.004 0.000 0.246 317 A C 0.921 178.571 177.584 0.110 0.000 1.078 317 A CA 0.524 52.605 52.037 0.073 0.000 0.770 317 A CB -0.015 19.017 19.000 0.052 0.000 1.011 317 A HN 0.921 nan 8.150 nan 0.000 0.494 318 T N 0.229 114.882 114.554 0.165 0.000 3.028 318 T HA 0.371 4.724 4.350 0.004 0.000 0.250 318 T C 1.091 175.963 174.700 0.287 0.000 0.979 318 T CA 0.649 62.893 62.100 0.241 0.000 1.004 318 T CB -0.434 68.603 68.868 0.282 0.000 1.120 318 T HN 0.986 nan 8.240 nan 0.000 0.482 319 G N 2.149 111.073 108.800 0.206 0.000 2.509 319 G HA2 0.605 4.568 3.960 0.004 0.000 0.269 319 G HA3 0.605 4.568 3.960 0.004 0.000 0.269 319 G C -0.463 174.176 174.900 -0.436 0.000 1.416 319 G CA -0.836 44.182 45.100 -0.136 0.000 1.052 319 G HN 0.578 nan 8.290 nan 0.000 0.542 320 L N -2.404 118.399 121.223 -0.699 0.000 2.331 320 L HA 0.679 5.022 4.340 0.004 0.000 0.268 320 L C 0.782 177.486 176.870 -0.277 0.000 1.015 320 L CA -1.335 53.174 54.840 -0.552 0.000 0.807 320 L CB 0.824 42.446 42.059 -0.729 0.000 1.293 320 L HN 0.501 nan 8.230 nan 0.000 0.451 321 R N 1.095 121.466 120.500 -0.215 0.000 2.537 321 R HA -0.032 4.311 4.340 0.004 0.000 0.281 321 R C -0.450 175.756 176.300 -0.156 0.000 0.988 321 R CA 0.126 56.130 56.100 -0.160 0.000 1.077 321 R CB 0.013 30.220 30.300 -0.154 0.000 0.932 321 R HN 0.777 nan 8.270 nan 0.000 0.409 322 N N 3.384 122.013 118.700 -0.118 0.000 2.408 322 N HA 0.161 4.904 4.740 0.004 0.000 0.257 322 N C -1.617 173.854 175.510 -0.066 0.000 1.064 322 N CA -0.314 52.672 53.050 -0.107 0.000 0.952 322 N CB 1.234 39.649 38.487 -0.120 0.000 1.093 322 N HN 0.287 nan 8.380 nan 0.000 0.490 323 V N 5.870 125.765 119.914 -0.031 0.000 2.443 323 V HA 0.399 4.522 4.120 0.004 0.000 0.272 323 V C -2.211 173.861 176.094 -0.037 0.000 1.002 323 V CA -1.179 61.114 62.300 -0.011 0.000 0.840 323 V CB 1.026 32.879 31.823 0.051 0.000 1.042 323 V HN 0.617 nan 8.190 nan 0.000 0.446 331 L N 0.014 121.228 121.223 -0.016 0.000 2.513 331 L HA 0.589 4.932 4.340 0.004 0.000 0.222 331 L C 1.358 177.986 176.870 -0.403 0.000 1.096 331 L CA 1.031 55.759 54.840 -0.187 0.000 0.857 331 L CB 0.207 42.144 42.059 -0.203 0.000 1.026 331 L HN 0.304 nan 8.230 nan 0.000 0.469 332 F N -0.905 119.025 119.950 -0.035 0.000 2.706 332 F HA 0.454 4.983 4.527 0.004 0.000 0.313 332 F C 1.735 177.547 175.800 0.020 0.000 1.096 332 F CA 0.207 58.201 58.000 -0.011 0.000 1.219 332 F CB 0.124 39.109 39.000 -0.025 0.000 1.051 332 F HN -0.009 nan 8.300 nan 0.000 0.568 333 G N 0.684 109.552 108.800 0.114 0.000 2.160 333 G HA2 -0.261 3.701 3.960 0.004 0.000 0.251 333 G HA3 -0.261 3.701 3.960 0.004 0.000 0.251 333 G C 0.953 175.885 174.900 0.054 0.000 1.008 333 G CA 0.488 45.641 45.100 0.088 0.000 0.724 333 G HN 0.581 nan 8.290 nan 0.000 0.514 334 A N -0.393 122.352 122.820 -0.125 0.000 1.982 334 A HA 0.670 4.992 4.320 0.004 0.000 0.217 334 A C 1.245 178.521 177.584 -0.513 0.000 1.457 334 A CA 0.697 52.373 52.037 -0.600 0.000 0.654 334 A CB -0.000 18.718 19.000 -0.469 0.000 1.150 334 A HN 0.733 nan 8.150 nan 0.000 0.509 335 I N 0.580 120.883 120.570 -0.446 0.000 2.668 335 I HA 0.199 4.371 4.170 0.004 0.000 0.285 335 I C 1.239 177.185 176.117 -0.285 0.000 1.168 335 I CA 0.680 61.630 61.300 -0.583 0.000 1.424 335 I CB 0.527 38.072 38.000 -0.759 0.000 1.377 335 I HN 0.646 nan 8.210 nan 0.000 0.560 336 A N 4.468 127.222 122.820 -0.110 0.000 2.704 336 A HA -0.150 4.173 4.320 0.004 0.000 0.299 336 A C 0.777 178.313 177.584 -0.081 0.000 1.507 336 A CA 1.081 53.083 52.037 -0.057 0.000 0.776 336 A CB -1.970 16.988 19.000 -0.070 0.000 1.027 336 A HN 1.114 nan 8.150 nan 0.000 0.475 337 G N -1.360 107.371 108.800 -0.115 0.000 3.433 337 G HA2 0.509 4.472 3.960 0.004 0.000 0.173 337 G HA3 0.509 4.472 3.960 0.004 0.000 0.173 337 G C 0.589 175.443 174.900 -0.076 0.000 1.196 337 G CA 0.211 45.259 45.100 -0.087 0.000 1.062 337 G HN 1.197 nan 8.290 nan 0.000 0.699 338 F N 1.015 120.912 119.950 -0.088 0.000 2.293 338 F HA 0.415 4.944 4.527 0.004 0.000 0.300 338 F C 0.849 176.570 175.800 -0.132 0.000 1.086 338 F CA 0.045 57.971 58.000 -0.125 0.000 1.375 338 F CB -0.266 38.626 39.000 -0.181 0.000 1.045 338 F HN -0.069 nan 8.300 nan 0.000 0.516 339 I N 2.863 123.060 120.570 -0.622 0.000 2.287 339 I HA 0.123 4.296 4.170 0.004 0.000 0.290 339 I C 0.820 176.839 176.117 -0.162 0.000 1.069 339 I CA -0.285 60.810 61.300 -0.341 0.000 1.237 339 I CB 1.046 38.801 38.000 -0.407 0.000 1.418 339 I HN 0.261 nan 8.210 nan 0.000 0.481 340 E N 4.268 124.404 120.200 -0.107 0.000 2.268 340 E HA 0.091 4.444 4.350 0.004 0.000 0.195 340 E C 0.926 177.496 176.600 -0.050 0.000 0.995 340 E CA 0.211 56.575 56.400 -0.061 0.000 0.836 340 E CB 0.175 29.851 29.700 -0.042 0.000 0.763 340 E HN 0.712 nan 8.360 nan 0.000 0.491 341 G N -0.441 108.274 108.800 -0.141 0.000 2.649 341 G HA2 0.533 4.496 3.960 0.004 0.000 0.290 341 G HA3 0.533 4.496 3.960 0.004 0.000 0.290 341 G C -0.897 173.613 174.900 -0.650 0.000 1.426 341 G CA -0.555 44.429 45.100 -0.193 0.000 0.794 341 G HN 0.182 nan 8.290 nan 0.000 0.483 342 G N -1.523 106.964 108.800 -0.521 0.000 2.491 342 G HA2 0.534 4.496 3.960 0.004 0.000 0.327 342 G HA3 0.534 4.496 3.960 0.004 0.000 0.327 342 G C -1.110 173.588 174.900 -0.336 0.000 1.189 342 G CA -0.649 43.992 45.100 -0.765 0.000 0.956 342 G HN 0.407 nan 8.290 nan 0.000 0.491 343 W N 1.118 122.263 121.300 -0.258 0.000 2.291 343 W HA 0.349 5.011 4.660 0.004 0.000 0.312 343 W C 1.029 177.427 176.519 -0.203 0.000 1.061 343 W CA -1.029 56.203 57.345 -0.188 0.000 1.296 343 W CB 0.985 30.352 29.460 -0.156 0.000 1.223 343 W HN 0.553 nan 8.180 nan 0.000 0.421 344 Q N 1.861 121.676 119.800 0.026 0.000 2.181 344 Q HA -0.106 4.236 4.340 0.004 0.000 0.205 344 Q C 1.788 177.757 176.000 -0.052 0.000 0.980 344 Q CA 1.616 57.396 55.803 -0.038 0.000 0.862 344 Q CB -0.307 28.412 28.738 -0.032 0.000 0.905 344 Q HN 0.711 nan 8.270 nan 0.000 0.429 345 G N -0.010 108.674 108.800 -0.194 0.000 3.233 345 G HA2 0.187 4.149 3.960 0.004 0.000 0.227 345 G HA3 0.187 4.149 3.960 0.004 0.000 0.227 345 G C 0.291 174.911 174.900 -0.467 0.000 1.175 345 G CA -0.380 44.518 45.100 -0.337 0.000 0.781 345 G HN 0.149 nan 8.290 nan 0.000 0.542 346 M N 1.874 121.326 119.600 -0.245 0.000 2.055 346 M HA 0.363 4.846 4.480 0.004 0.000 0.347 346 M C 0.407 176.752 176.300 0.076 0.000 1.123 346 M CA -0.528 54.750 55.300 -0.036 0.000 1.035 346 M CB 1.283 34.018 32.600 0.226 0.000 1.484 346 M HN -0.037 nan 8.290 nan 0.000 0.428 347 V N 1.213 121.130 119.914 0.004 0.000 3.085 347 V HA 0.365 4.488 4.120 0.004 0.000 0.345 347 V C -0.048 175.989 176.094 -0.095 0.000 1.397 347 V CA -0.014 62.266 62.300 -0.034 0.000 1.165 347 V CB -0.369 31.453 31.823 -0.003 0.000 1.153 347 V HN 0.873 nan 8.190 nan 0.000 0.495 348 D N -0.597 119.749 120.400 -0.090 0.000 2.594 348 D HA 0.471 5.113 4.640 0.004 0.000 0.256 348 D C 0.521 176.745 176.300 -0.127 0.000 1.393 348 D CA 0.639 54.580 54.000 -0.099 0.000 0.797 348 D CB 1.081 41.863 40.800 -0.030 0.000 1.110 348 D HN 0.664 nan 8.370 nan 0.000 0.495 349 G N -0.734 107.955 108.800 -0.184 0.000 2.466 349 G HA2 0.230 4.193 3.960 0.004 0.000 0.291 349 G HA3 0.230 4.193 3.960 0.004 0.000 0.291 349 G C -1.015 173.770 174.900 -0.193 0.000 1.460 349 G CA -0.749 44.237 45.100 -0.190 0.000 0.791 349 G HN -0.072 nan 8.290 nan 0.000 0.505 350 W N -0.310 120.781 121.300 -0.347 0.000 2.576 350 W HA 0.324 4.986 4.660 0.004 0.000 0.275 350 W C 0.086 176.247 176.519 -0.596 0.000 1.241 350 W CA 0.420 57.412 57.345 -0.589 0.000 1.328 350 W CB -0.169 28.697 29.460 -0.991 0.000 1.092 350 W HN 0.435 nan 8.180 nan 0.000 0.586 351 Y N -0.840 119.611 120.300 0.251 0.000 2.545 351 Y HA 0.720 5.272 4.550 0.004 0.000 0.348 351 Y C 0.667 176.611 175.900 0.072 0.000 1.002 351 Y CA -0.788 57.379 58.100 0.111 0.000 1.039 351 Y CB 1.467 39.953 38.460 0.042 0.000 1.271 351 Y HN -0.151 nan 8.280 nan 0.000 0.467 352 G N 0.098 109.003 108.800 0.176 0.000 2.494 352 G HA2 0.487 4.449 3.960 0.004 0.000 0.308 352 G HA3 0.487 4.449 3.960 0.004 0.000 0.308 352 G C -2.414 172.553 174.900 0.112 0.000 1.263 352 G CA -0.920 44.228 45.100 0.080 0.000 0.840 352 G HN 0.415 nan 8.290 nan 0.000 0.479 353 Y N -0.820 119.815 120.300 0.558 0.000 2.549 353 Y HA 0.729 5.282 4.550 0.004 0.000 0.339 353 Y C -0.130 175.969 175.900 0.331 0.000 1.053 353 Y CA -0.737 57.663 58.100 0.499 0.000 1.105 353 Y CB 2.362 41.019 38.460 0.328 0.000 1.258 353 Y HN 0.735 nan 8.280 nan 0.000 0.478 354 H N 2.093 121.297 119.070 0.222 0.000 3.092 354 H HA 0.269 4.827 4.556 0.004 0.000 0.308 354 H C -1.154 174.112 175.328 -0.103 0.000 1.047 354 H CA -0.705 55.173 56.048 -0.283 0.000 1.466 354 H CB 0.300 29.578 29.762 -0.807 0.000 1.597 354 H HN 0.749 nan 8.280 nan 0.000 0.512 355 H N 2.587 121.481 119.070 -0.293 0.000 2.473 355 H HA 0.457 5.015 4.556 0.004 0.000 0.327 355 H C -0.942 174.227 175.328 -0.265 0.000 1.105 355 H CA -0.973 54.987 56.048 -0.146 0.000 1.280 355 H CB 1.323 31.040 29.762 -0.076 0.000 1.450 355 H HN 0.366 nan 8.280 nan 0.000 0.492 356 S N 3.793 119.466 115.700 -0.046 0.000 2.429 356 S HA 0.229 4.702 4.470 0.004 0.000 0.302 356 S C -0.051 174.576 174.600 0.045 0.000 1.115 356 S CA -0.729 57.436 58.200 -0.059 0.000 1.095 356 S CB 0.542 63.746 63.200 0.006 0.000 0.987 356 S HN 0.696 nan 8.310 nan 0.000 0.474 357 N N 0.932 119.653 118.700 0.035 0.000 2.357 357 N HA 0.307 5.049 4.740 0.004 0.000 0.284 357 N C 0.016 175.539 175.510 0.021 0.000 1.236 357 N CA -0.680 52.404 53.050 0.057 0.000 0.774 357 N CB 1.756 40.318 38.487 0.125 0.000 1.534 357 N HN 0.274 nan 8.380 nan 0.000 0.478 358 D N 0.839 121.247 120.400 0.013 0.000 2.133 358 D HA -0.153 4.490 4.640 0.004 0.000 0.195 358 D C 1.071 177.374 176.300 0.005 0.000 0.997 358 D CA 1.842 55.846 54.000 0.007 0.000 0.840 358 D CB 0.345 41.148 40.800 0.006 0.000 0.947 358 D HN 0.531 nan 8.370 nan 0.000 0.452 359 Q N -0.018 119.788 119.800 0.009 0.000 1.813 359 Q HA 0.235 4.578 4.340 0.004 0.000 0.261 359 Q C 1.297 177.302 176.000 0.008 0.000 0.975 359 Q CA 1.356 57.164 55.803 0.010 0.000 0.881 359 Q CB -0.438 28.307 28.738 0.012 0.000 0.924 359 Q HN 0.265 nan 8.270 nan 0.000 0.425 360 G N -1.522 107.294 108.800 0.026 0.000 3.086 360 G HA2 0.607 4.569 3.960 0.004 0.000 0.282 360 G HA3 0.607 4.569 3.960 0.004 0.000 0.282 360 G C -1.464 173.383 174.900 -0.088 0.000 1.343 360 G CA -0.170 44.922 45.100 -0.012 0.000 0.895 360 G HN 0.491 nan 8.290 nan 0.000 0.557 361 S N -2.475 113.084 115.700 -0.234 0.000 2.582 361 S HA 0.593 5.066 4.470 0.004 0.000 0.296 361 S C -0.342 173.940 174.600 -0.530 0.000 1.118 361 S CA 0.300 58.142 58.200 -0.597 0.000 0.947 361 S CB 1.115 63.988 63.200 -0.544 0.000 1.131 361 S HN 2.528 nan 8.310 nan 0.000 0.453 362 G N 1.719 110.119 108.800 -0.667 0.000 2.812 362 G HA2 0.125 4.087 3.960 0.004 0.000 0.232 362 G HA3 0.125 4.087 3.960 0.004 0.000 0.232 362 G C -0.966 173.426 174.900 -0.847 0.000 2.283 362 G CA -0.797 43.678 45.100 -1.042 0.000 0.929 362 G HN 0.672 nan 8.290 nan 0.000 0.471 363 Y N 0.761 120.898 120.300 -0.270 0.000 2.326 363 Y HA 0.600 5.152 4.550 0.004 0.000 0.337 363 Y C 0.606 176.547 175.900 0.067 0.000 1.023 363 Y CA 0.062 58.100 58.100 -0.103 0.000 1.143 363 Y CB 2.127 40.547 38.460 -0.067 0.000 1.183 363 Y HN 0.543 nan 8.280 nan 0.000 0.485 364 A N 2.769 125.799 122.820 0.350 0.000 2.385 364 A HA 0.763 5.085 4.320 0.004 0.000 0.290 364 A C -0.686 177.140 177.584 0.402 0.000 1.094 364 A CA -0.670 51.570 52.037 0.339 0.000 0.729 364 A CB 0.301 19.495 19.000 0.323 0.000 1.194 364 A HN 0.822 nan 8.150 nan 0.000 0.442 365 A N 1.950 124.945 122.820 0.292 0.000 2.445 365 A HA 0.460 4.783 4.320 0.004 0.000 0.242 365 A C 0.137 177.888 177.584 0.279 0.000 1.075 365 A CA -0.058 52.131 52.037 0.253 0.000 0.777 365 A CB 0.164 19.249 19.000 0.142 0.000 1.013 365 A HN 0.757 nan 8.150 nan 0.000 0.493 366 D N 2.426 122.979 120.400 0.256 0.000 2.411 366 D HA 0.361 5.004 4.640 0.004 0.000 0.225 366 D C 1.373 177.800 176.300 0.212 0.000 1.156 366 D CA 0.483 54.659 54.000 0.294 0.000 0.874 366 D CB 0.918 41.858 40.800 0.233 0.000 1.034 366 D HN 0.604 nan 8.370 nan 0.000 0.502 367 K N 4.168 124.675 120.400 0.180 0.000 1.991 367 K HA -0.195 4.127 4.320 0.004 0.000 0.212 367 K C 1.749 178.425 176.600 0.127 0.000 1.049 367 K CA 1.220 57.579 56.287 0.120 0.000 0.932 367 K CB -0.749 31.809 32.500 0.096 0.000 0.717 367 K HN 0.586 nan 8.250 nan 0.000 0.441 368 E N 0.528 120.813 120.200 0.141 0.000 2.037 368 E HA -0.230 4.123 4.350 0.004 0.000 0.214 368 E C 2.462 179.156 176.600 0.157 0.000 1.041 368 E CA 2.508 58.989 56.400 0.134 0.000 0.872 368 E CB -0.364 29.417 29.700 0.135 0.000 0.785 368 E HN 0.745 nan 8.360 nan 0.000 0.476 369 S N -0.349 115.466 115.700 0.191 0.000 2.428 369 S HA -0.086 4.387 4.470 0.004 0.000 0.230 369 S C 2.066 176.874 174.600 0.346 0.000 1.014 369 S CA 1.596 59.930 58.200 0.223 0.000 0.957 369 S CB -0.350 62.958 63.200 0.180 0.000 0.784 369 S HN 0.123 nan 8.310 nan 0.000 0.499 370 T N 1.712 116.462 114.554 0.325 0.000 2.788 370 T HA -0.104 4.248 4.350 0.004 0.000 0.268 370 T C 1.887 176.712 174.700 0.209 0.000 1.044 370 T CA 1.767 64.022 62.100 0.258 0.000 1.139 370 T CB -0.430 68.479 68.868 0.068 0.000 0.867 370 T HN 0.474 nan 8.240 nan 0.000 0.454 371 Q N 1.691 121.583 119.800 0.154 0.000 2.046 371 Q HA -0.023 4.319 4.340 0.004 0.000 0.200 371 Q C 2.186 178.291 176.000 0.176 0.000 0.975 371 Q CA 1.691 57.565 55.803 0.118 0.000 0.836 371 Q CB -0.349 28.440 28.738 0.085 0.000 0.896 371 Q HN 0.512 nan 8.270 nan 0.000 0.428 372 K N -0.688 119.831 120.400 0.198 0.000 2.127 372 K HA -0.226 4.096 4.320 0.004 0.000 0.208 372 K C 1.734 178.531 176.600 0.329 0.000 1.047 372 K CA 1.583 58.002 56.287 0.220 0.000 0.927 372 K CB -0.309 32.308 32.500 0.194 0.000 0.716 372 K HN 0.243 nan 8.250 nan 0.000 0.450 373 A N 0.296 123.371 122.820 0.425 0.000 1.874 373 A HA -0.002 4.320 4.320 0.004 0.000 0.214 373 A C 2.603 180.561 177.584 0.622 0.000 1.189 373 A CA 1.508 53.920 52.037 0.626 0.000 0.615 373 A CB -1.258 18.197 19.000 0.759 0.000 0.830 373 A HN 0.428 nan 8.150 nan 0.000 0.443 374 F N 0.407 120.629 119.950 0.454 0.000 2.161 374 F HA -0.201 4.328 4.527 0.004 0.000 0.300 374 F C 2.074 177.996 175.800 0.203 0.000 1.089 374 F CA 2.205 60.356 58.000 0.252 0.000 1.282 374 F CB -1.155 37.832 39.000 -0.023 0.000 1.010 374 F HN 0.353 nan 8.300 nan 0.000 0.485 375 D N 0.055 120.563 120.400 0.180 0.000 2.084 375 D HA -0.033 4.609 4.640 0.004 0.000 0.194 375 D C 2.594 178.963 176.300 0.115 0.000 0.990 375 D CA 1.713 55.788 54.000 0.125 0.000 0.826 375 D CB -1.238 39.628 40.800 0.109 0.000 0.971 375 D HN 0.379 nan 8.370 nan 0.000 0.453 376 G N 0.752 109.640 108.800 0.147 0.000 2.446 376 G HA2 -0.241 3.721 3.960 0.004 0.000 0.217 376 G HA3 -0.241 3.721 3.960 0.004 0.000 0.217 376 G C 1.952 176.828 174.900 -0.040 0.000 1.168 376 G CA 0.949 46.056 45.100 0.012 0.000 0.771 376 G HN 0.246 nan 8.290 nan 0.000 0.551 377 I N 0.615 121.233 120.570 0.081 0.000 2.394 377 I HA -0.083 4.089 4.170 0.004 0.000 0.251 377 I C 3.138 179.308 176.117 0.089 0.000 1.136 377 I CA 1.649 62.998 61.300 0.082 0.000 1.425 377 I CB -1.216 36.929 38.000 0.241 0.000 1.079 377 I HN 0.291 nan 8.210 nan 0.000 0.425 378 T N 0.439 115.057 114.554 0.106 0.000 2.652 378 T HA -0.213 4.140 4.350 0.004 0.000 0.267 378 T C 1.956 176.677 174.700 0.036 0.000 1.039 378 T CA 1.881 64.022 62.100 0.068 0.000 1.153 378 T CB -0.446 68.457 68.868 0.058 0.000 0.863 378 T HN 0.405 nan 8.240 nan 0.000 0.428 379 N N 0.868 119.580 118.700 0.021 0.000 2.104 379 N HA -0.106 4.636 4.740 0.004 0.000 0.190 379 N C 1.883 177.386 175.510 -0.011 0.000 1.024 379 N CA 1.172 54.222 53.050 0.001 0.000 0.853 379 N CB -0.286 38.194 38.487 -0.011 0.000 1.008 379 N HN 0.477 nan 8.380 nan 0.000 0.424 380 K N 1.009 121.391 120.400 -0.030 0.000 2.057 380 K HA -0.071 4.251 4.320 0.004 0.000 0.207 380 K C 1.836 178.435 176.600 -0.001 0.000 1.049 380 K CA 1.039 57.304 56.287 -0.037 0.000 0.931 380 K CB -0.008 32.445 32.500 -0.078 0.000 0.714 380 K HN -0.097 nan 8.250 nan 0.000 0.440 381 V N 2.146 122.070 119.914 0.018 0.000 2.407 381 V HA -0.220 3.902 4.120 0.004 0.000 0.248 381 V C 1.853 177.962 176.094 0.024 0.000 1.055 381 V CA 1.901 64.221 62.300 0.033 0.000 1.049 381 V CB -0.661 31.190 31.823 0.048 0.000 0.662 381 V HN 0.413 nan 8.190 nan 0.000 0.455 382 N N -0.044 118.667 118.700 0.017 0.000 2.331 382 N HA -0.079 4.663 4.740 0.004 0.000 0.180 382 N C 2.076 177.590 175.510 0.006 0.000 1.019 382 N CA 1.376 54.432 53.050 0.010 0.000 0.881 382 N CB -0.234 38.258 38.487 0.008 0.000 0.972 382 N HN 0.371 nan 8.380 nan 0.000 0.435 383 S N -0.072 115.633 115.700 0.008 0.000 2.368 383 S HA -0.016 4.457 4.470 0.004 0.000 0.224 383 S C 2.153 176.765 174.600 0.021 0.000 1.029 383 S CA 0.540 58.747 58.200 0.010 0.000 0.988 383 S CB -0.123 63.080 63.200 0.006 0.000 0.838 383 S HN 0.065 nan 8.310 nan 0.000 0.462 384 V N 2.052 121.984 119.914 0.030 0.000 2.358 384 V HA -0.115 4.007 4.120 0.004 0.000 0.246 384 V C 2.027 178.135 176.094 0.023 0.000 1.047 384 V CA 1.436 63.769 62.300 0.054 0.000 1.035 384 V CB -0.521 31.350 31.823 0.079 0.000 0.658 384 V HN 0.447 nan 8.190 nan 0.000 0.452 385 I N 0.218 120.789 120.570 0.002 0.000 2.233 385 I HA -0.136 4.036 4.170 0.004 0.000 0.243 385 I C 2.539 178.621 176.117 -0.059 0.000 1.093 385 I CA 1.502 62.776 61.300 -0.043 0.000 1.380 385 I CB -0.547 37.438 38.000 -0.025 0.000 1.067 385 I HN 0.283 nan 8.210 nan 0.000 0.413 386 A N 0.127 122.929 122.820 -0.029 0.000 2.067 386 A HA -0.065 4.258 4.320 0.004 0.000 0.217 386 A C 2.061 179.631 177.584 -0.024 0.000 1.156 386 A CA 0.828 52.848 52.037 -0.028 0.000 0.683 386 A CB -0.161 18.831 19.000 -0.013 0.000 0.808 386 A HN 0.154 nan 8.150 nan 0.000 0.455 387 K N -0.922 119.471 120.400 -0.012 0.000 2.439 387 K HA 0.063 4.386 4.320 0.004 0.000 0.197 387 K C 0.579 177.177 176.600 -0.004 0.000 1.041 387 K CA 0.099 56.389 56.287 0.006 0.000 0.970 387 K CB -0.431 32.089 32.500 0.033 0.000 0.773 387 K HN 0.539 nan 8.250 nan 0.000 0.479 388 M N 1.450 121.016 119.600 -0.057 0.000 2.238 388 M HA -0.010 4.472 4.480 0.004 0.000 0.347 388 M C -0.090 176.151 176.300 -0.097 0.000 1.173 388 M CA 0.393 55.623 55.300 -0.117 0.000 1.147 388 M CB 0.267 32.707 32.600 -0.267 0.000 1.547 388 M HN -0.009 nan 8.290 nan 0.000 0.455 389 N N 2.449 121.096 118.700 -0.089 0.000 2.678 389 N HA 0.196 4.938 4.740 0.004 0.000 0.231 389 N C -0.935 174.520 175.510 -0.091 0.000 1.038 389 N CA -0.225 52.791 53.050 -0.056 0.000 0.932 389 N CB 0.459 38.945 38.487 -0.002 0.000 1.176 389 N HN 0.782 nan 8.380 nan 0.000 0.511 390 T N 0.694 115.195 114.554 -0.088 0.000 3.629 390 T HA 0.083 4.435 4.350 0.004 0.000 0.317 390 T C 0.634 175.310 174.700 -0.040 0.000 1.690 390 T CA -0.831 61.214 62.100 -0.092 0.000 1.276 390 T CB -0.046 68.761 68.868 -0.101 0.000 1.205 390 T HN 0.512 nan 8.240 nan 0.000 0.824 391 Q N 1.258 121.045 119.800 -0.022 0.000 2.584 391 Q HA 0.339 4.682 4.340 0.004 0.000 0.218 391 Q C -0.526 175.508 176.000 0.055 0.000 1.079 391 Q CA -0.840 54.983 55.803 0.032 0.000 1.008 391 Q CB 0.537 29.296 28.738 0.035 0.000 1.267 391 Q HN 0.562 nan 8.270 nan 0.000 0.586 392 F N 0.045 119.972 119.950 -0.040 0.000 2.420 392 F HA 0.488 5.017 4.527 0.004 0.000 0.352 392 F C -0.199 175.579 175.800 -0.036 0.000 1.108 392 F CA 0.377 58.352 58.000 -0.042 0.000 1.162 392 F CB 0.570 39.549 39.000 -0.035 0.000 1.118 392 F HN 0.800 nan 8.300 nan 0.000 0.510 393 E N 3.191 123.010 120.200 -0.634 0.000 2.416 393 E HA 0.721 5.074 4.350 0.004 0.000 0.273 393 E C -0.740 175.506 176.600 -0.589 0.000 0.935 393 E CA -0.278 55.882 56.400 -0.401 0.000 0.784 393 E CB 1.342 30.933 29.700 -0.182 0.000 1.301 393 E HN 0.879 nan 8.360 nan 0.000 0.454 394 A N -0.658 122.006 122.820 -0.261 0.000 2.055 394 A HA 0.505 4.827 4.320 0.004 0.000 0.205 394 A C 1.734 179.245 177.584 -0.122 0.000 1.235 394 A CA 1.779 53.701 52.037 -0.191 0.000 0.822 394 A CB -0.218 18.762 19.000 -0.034 0.000 0.903 394 A HN 1.638 nan 8.150 nan 0.000 0.473 395 V N -1.136 118.735 119.914 -0.072 0.000 0.631 395 V HA -0.307 3.815 4.120 0.004 0.000 0.092 395 V C 1.585 177.675 176.094 -0.006 0.000 1.502 395 V CA 1.494 63.773 62.300 -0.036 0.000 3.284 395 V CB -2.225 29.562 31.823 -0.059 0.000 0.547 395 V HN 1.247 nan 8.190 nan 0.000 0.554 396 G N 2.221 111.008 108.800 -0.022 0.000 2.474 396 G HA2 0.371 4.333 3.960 0.004 0.000 0.233 396 G HA3 0.371 4.333 3.960 0.004 0.000 0.233 396 G C -0.382 174.508 174.900 -0.016 0.000 1.278 396 G CA 0.733 45.827 45.100 -0.009 0.000 0.861 396 G HN 0.601 nan 8.290 nan 0.000 0.567 397 K N 0.527 120.910 120.400 -0.028 0.000 2.536 397 K HA 0.321 4.644 4.320 0.004 0.000 0.269 397 K C -0.967 175.466 176.600 -0.278 0.000 0.965 397 K CA -0.730 55.464 56.287 -0.155 0.000 0.860 397 K CB 2.576 35.001 32.500 -0.125 0.000 1.423 397 K HN 0.562 nan 8.250 nan 0.000 0.438 398 E N 1.681 121.548 120.200 -0.555 0.000 2.187 398 E HA 0.475 4.827 4.350 0.004 0.000 0.268 398 E C -1.009 175.137 176.600 -0.757 0.000 0.896 398 E CA -0.548 55.582 56.400 -0.451 0.000 0.766 398 E CB 1.412 30.933 29.700 -0.298 0.000 1.142 398 E HN 0.294 nan 8.360 nan 0.000 0.408 399 F N 0.360 120.311 119.950 0.000 0.000 2.569 399 F HA 0.177 4.706 4.527 0.004 0.000 0.312 399 F C 0.920 176.738 175.800 0.029 0.000 1.109 399 F CA -0.884 57.125 58.000 0.014 0.000 0.919 399 F CB 1.617 40.626 39.000 0.015 0.000 1.211 399 F HN 0.293 nan 8.300 nan 0.000 0.446 400 S N 1.069 116.897 115.700 0.213 0.000 2.617 400 S HA 0.074 4.547 4.470 0.004 0.000 0.255 400 S C 0.820 175.509 174.600 0.147 0.000 1.318 400 S CA -0.328 57.969 58.200 0.162 0.000 0.978 400 S CB 0.368 63.657 63.200 0.150 0.000 0.961 400 S HN 0.751 nan 8.310 nan 0.000 0.582 401 N N -0.121 118.645 118.700 0.111 0.000 2.461 401 N HA 0.025 4.767 4.740 0.004 0.000 0.188 401 N C 0.690 176.240 175.510 0.067 0.000 1.134 401 N CA 0.218 53.318 53.050 0.083 0.000 0.878 401 N CB -0.261 38.267 38.487 0.070 0.000 0.972 401 N HN 0.490 nan 8.380 nan 0.000 0.456 402 L N 0.749 122.018 121.223 0.077 0.000 2.791 402 L HA 0.234 4.577 4.340 0.004 0.000 0.239 402 L C 0.212 177.117 176.870 0.060 0.000 1.203 402 L CA 0.220 55.096 54.840 0.060 0.000 1.002 402 L CB 0.109 42.206 42.059 0.063 0.000 1.295 402 L HN 0.030 nan 8.230 nan 0.000 0.504 403 E N -0.796 119.444 120.200 0.067 0.000 3.157 403 E HA 0.116 4.469 4.350 0.004 0.000 0.203 403 E C 0.870 177.434 176.600 -0.060 0.000 0.982 403 E CA -0.281 56.143 56.400 0.041 0.000 1.217 403 E CB 0.712 30.504 29.700 0.154 0.000 1.123 403 E HN 0.065 nan 8.360 nan 0.000 0.457 404 R N 0.908 121.382 120.500 -0.044 0.000 2.081 404 R HA -0.043 4.300 4.340 0.004 0.000 0.235 404 R C 1.900 178.119 176.300 -0.135 0.000 1.131 404 R CA 1.419 57.472 56.100 -0.078 0.000 0.960 404 R CB -0.182 30.097 30.300 -0.035 0.000 0.856 404 R HN 0.173 nan 8.270 nan 0.000 0.436 405 R N -0.284 120.154 120.500 -0.103 0.000 2.080 405 R HA -0.147 4.195 4.340 0.004 0.000 0.236 405 R C 2.175 178.369 176.300 -0.178 0.000 1.137 405 R CA 1.610 57.645 56.100 -0.108 0.000 0.943 405 R CB -0.769 29.492 30.300 -0.064 0.000 0.846 405 R HN 0.103 nan 8.270 nan 0.000 0.431 406 L N 1.569 122.663 121.223 -0.214 0.000 2.012 406 L HA -0.217 4.125 4.340 0.004 0.000 0.210 406 L C 2.302 178.752 176.870 -0.700 0.000 1.073 406 L CA 1.937 56.590 54.840 -0.313 0.000 0.748 406 L CB -0.544 41.402 42.059 -0.188 0.000 0.891 406 L HN 0.233 nan 8.230 nan 0.000 0.431 407 E N -0.871 118.698 120.200 -1.053 0.000 2.110 407 E HA -0.295 4.057 4.350 0.004 0.000 0.193 407 E C 2.040 178.372 176.600 -0.447 0.000 0.988 407 E CA 1.422 57.112 56.400 -1.182 0.000 0.804 407 E CB -0.392 28.876 29.700 -0.719 0.000 0.745 407 E HN 0.708 nan 8.360 nan 0.000 0.458 408 N N 0.492 119.021 118.700 -0.284 0.000 2.309 408 N HA -0.143 4.599 4.740 0.004 0.000 0.182 408 N C 2.183 177.620 175.510 -0.122 0.000 1.018 408 N CA 0.420 53.381 53.050 -0.149 0.000 0.876 408 N CB -0.043 38.379 38.487 -0.107 0.000 0.972 408 N HN 0.300 nan 8.380 nan 0.000 0.434 409 L N 1.310 122.442 121.223 -0.151 0.000 2.027 409 L HA -0.162 4.180 4.340 0.004 0.000 0.206 409 L C 2.335 179.175 176.870 -0.050 0.000 1.074 409 L CA 1.293 56.080 54.840 -0.089 0.000 0.745 409 L CB -0.712 41.298 42.059 -0.082 0.000 0.898 409 L HN 0.336 nan 8.230 nan 0.000 0.433 410 N N 0.355 119.011 118.700 -0.073 0.000 2.188 410 N HA -0.284 4.458 4.740 0.004 0.000 0.184 410 N C 1.935 177.477 175.510 0.054 0.000 1.018 410 N CA 1.421 54.497 53.050 0.043 0.000 0.858 410 N CB -0.010 38.566 38.487 0.149 0.000 0.989 410 N HN 0.349 nan 8.380 nan 0.000 0.426 411 K N 1.291 121.696 120.400 0.008 0.000 2.057 411 K HA -0.184 4.139 4.320 0.004 0.000 0.207 411 K C 2.077 178.689 176.600 0.020 0.000 1.049 411 K CA 1.346 57.647 56.287 0.024 0.000 0.931 411 K CB -0.137 32.363 32.500 -0.001 0.000 0.714 411 K HN -0.035 nan 8.250 nan 0.000 0.440 412 K N 0.826 121.222 120.400 -0.007 0.000 2.211 412 K HA -0.116 4.206 4.320 0.004 0.000 0.204 412 K C 1.976 178.565 176.600 -0.018 0.000 1.047 412 K CA 1.423 57.698 56.287 -0.019 0.000 0.935 412 K CB -0.091 32.387 32.500 -0.036 0.000 0.728 412 K HN 0.270 nan 8.250 nan 0.000 0.452 413 M N -0.120 119.493 119.600 0.022 0.000 2.216 413 M HA -0.073 4.409 4.480 0.004 0.000 0.264 413 M C 1.244 177.641 176.300 0.161 0.000 1.080 413 M CA 1.342 56.672 55.300 0.051 0.000 1.153 413 M CB 0.012 32.693 32.600 0.135 0.000 1.356 413 M HN 0.096 nan 8.290 nan 0.000 0.432 414 E N 0.818 121.131 120.200 0.189 0.000 2.160 414 E HA -0.210 4.142 4.350 0.004 0.000 0.195 414 E C 1.462 178.184 176.600 0.202 0.000 0.991 414 E CA 1.365 57.904 56.400 0.233 0.000 0.810 414 E CB -0.462 29.328 29.700 0.151 0.000 0.742 414 E HN 0.585 nan 8.360 nan 0.000 0.466 415 D N 0.233 120.699 120.400 0.111 0.000 2.123 415 D HA -0.067 4.576 4.640 0.004 0.000 0.200 415 D C 2.011 178.336 176.300 0.040 0.000 0.976 415 D CA 1.355 55.401 54.000 0.078 0.000 0.831 415 D CB -0.689 40.129 40.800 0.031 0.000 0.974 415 D HN 0.268 nan 8.370 nan 0.000 0.469 416 G N 0.186 108.958 108.800 -0.046 0.000 2.553 416 G HA2 -0.301 3.661 3.960 0.004 0.000 0.218 416 G HA3 -0.301 3.661 3.960 0.004 0.000 0.218 416 G C 1.520 176.321 174.900 -0.164 0.000 1.195 416 G CA 0.593 45.580 45.100 -0.189 0.000 0.779 416 G HN 0.258 nan 8.290 nan 0.000 0.577 417 F N -0.023 119.979 119.950 0.086 0.000 2.186 417 F HA 0.043 4.572 4.527 0.004 0.000 0.299 417 F C 2.445 178.396 175.800 0.250 0.000 1.090 417 F CA 0.640 58.732 58.000 0.154 0.000 1.307 417 F CB -0.295 38.858 39.000 0.254 0.000 1.019 417 F HN 0.135 nan 8.300 nan 0.000 0.489 418 L N 0.507 121.957 121.223 0.378 0.000 2.012 418 L HA -0.234 4.108 4.340 0.004 0.000 0.210 418 L C 1.767 178.762 176.870 0.207 0.000 1.073 418 L CA 1.978 57.006 54.840 0.313 0.000 0.748 418 L CB -0.917 41.295 42.059 0.254 0.000 0.891 418 L HN -0.049 nan 8.230 nan 0.000 0.431 419 D N -0.871 119.597 120.400 0.114 0.000 2.097 419 D HA -0.159 4.484 4.640 0.004 0.000 0.195 419 D C 2.350 178.680 176.300 0.050 0.000 0.989 419 D CA 1.646 55.677 54.000 0.051 0.000 0.827 419 D CB -0.407 40.382 40.800 -0.018 0.000 0.966 419 D HN 0.251 nan 8.370 nan 0.000 0.456 420 V N -0.099 119.815 119.914 0.001 0.000 2.255 420 V HA -0.248 3.874 4.120 0.004 0.000 0.247 420 V C 2.157 178.236 176.094 -0.025 0.000 1.051 420 V CA 1.647 63.901 62.300 -0.078 0.000 1.018 420 V CB -0.695 30.998 31.823 -0.215 0.000 0.641 420 V HN 0.315 nan 8.190 nan 0.000 0.445 421 W N 0.121 121.516 121.300 0.160 0.000 2.363 421 W HA -0.177 4.485 4.660 0.003 0.000 0.296 421 W C 2.690 179.236 176.519 0.046 0.000 1.212 421 W CA 1.652 59.093 57.345 0.160 0.000 1.260 421 W CB -0.731 28.858 29.460 0.215 0.000 1.131 421 W HN 0.148 nan 8.180 nan 0.000 0.530 422 T N -0.579 114.112 114.554 0.229 0.000 2.674 422 T HA -0.311 4.041 4.350 0.004 0.000 0.265 422 T C 1.339 176.061 174.700 0.038 0.000 1.039 422 T CA 1.672 63.802 62.100 0.051 0.000 1.150 422 T CB -0.890 67.994 68.868 0.027 0.000 0.864 422 T HN 0.131 nan 8.240 nan 0.000 0.427 423 Y N 2.733 123.012 120.300 -0.035 0.000 2.097 423 Y HA -0.228 4.325 4.550 0.004 0.000 0.282 423 Y C 2.308 178.180 175.900 -0.047 0.000 1.152 423 Y CA 1.568 59.638 58.100 -0.050 0.000 1.136 423 Y CB -0.520 37.908 38.460 -0.053 0.000 0.975 423 Y HN 0.135 nan 8.280 nan 0.000 0.498 424 N N 0.208 118.974 118.700 0.110 0.000 2.104 424 N HA -0.191 4.551 4.740 0.004 0.000 0.190 424 N C 1.962 177.468 175.510 -0.006 0.000 1.024 424 N CA 1.601 54.677 53.050 0.043 0.000 0.853 424 N CB -0.919 37.605 38.487 0.063 0.000 1.008 424 N HN 0.511 nan 8.380 nan 0.000 0.424 425 A N 1.526 124.326 122.820 -0.033 0.000 1.877 425 A HA -0.129 4.193 4.320 0.004 0.000 0.216 425 A C 2.075 179.518 177.584 -0.234 0.000 1.186 425 A CA 1.236 53.131 52.037 -0.236 0.000 0.620 425 A CB -0.377 18.080 19.000 -0.905 0.000 0.822 425 A HN 0.174 nan 8.150 nan 0.000 0.443 426 E N -0.466 119.590 120.200 -0.240 0.000 2.058 426 E HA -0.188 4.165 4.350 0.004 0.000 0.194 426 E C 1.922 178.393 176.600 -0.214 0.000 0.997 426 E CA 1.172 57.438 56.400 -0.222 0.000 0.801 426 E CB -0.380 29.186 29.700 -0.223 0.000 0.746 426 E HN 0.454 nan 8.360 nan 0.000 0.450 427 L N 0.603 121.656 121.223 -0.283 0.000 2.156 427 L HA -0.110 4.232 4.340 0.004 0.000 0.208 427 L C 2.352 179.140 176.870 -0.135 0.000 1.095 427 L CA 0.702 55.388 54.840 -0.256 0.000 0.770 427 L CB -0.661 41.166 42.059 -0.387 0.000 0.914 427 L HN 0.124 nan 8.230 nan 0.000 0.439 428 L N -1.252 119.916 121.223 -0.092 0.000 1.989 428 L HA -0.171 4.172 4.340 0.004 0.000 0.211 428 L C 2.428 179.282 176.870 -0.027 0.000 1.071 428 L CA 1.711 56.535 54.840 -0.026 0.000 0.749 428 L CB -0.717 41.365 42.059 0.039 0.000 0.890 428 L HN 0.022 nan 8.230 nan 0.000 0.431 429 V N -0.238 119.650 119.914 -0.044 0.000 2.255 429 V HA -0.332 3.791 4.120 0.004 0.000 0.247 429 V C 2.634 178.703 176.094 -0.041 0.000 1.051 429 V CA 2.151 64.430 62.300 -0.035 0.000 1.018 429 V CB -0.523 31.269 31.823 -0.053 0.000 0.641 429 V HN 0.463 nan 8.190 nan 0.000 0.445 430 L N -1.324 119.860 121.223 -0.065 0.000 1.989 430 L HA -0.281 4.061 4.340 0.004 0.000 0.211 430 L C 2.573 179.416 176.870 -0.045 0.000 1.071 430 L CA 2.110 56.914 54.840 -0.060 0.000 0.749 430 L CB -0.528 41.481 42.059 -0.083 0.000 0.890 430 L HN 0.322 nan 8.230 nan 0.000 0.431 431 M N -0.931 118.640 119.600 -0.048 0.000 2.065 431 M HA -0.200 4.282 4.480 0.004 0.000 0.259 431 M C 2.224 178.511 176.300 -0.021 0.000 1.069 431 M CA 1.583 56.863 55.300 -0.033 0.000 1.110 431 M CB -0.389 32.191 32.600 -0.033 0.000 1.328 431 M HN 0.141 nan 8.290 nan 0.000 0.405 432 E N 0.293 120.482 120.200 -0.018 0.000 2.204 432 E HA -0.109 4.244 4.350 0.004 0.000 0.194 432 E C 1.601 178.194 176.600 -0.012 0.000 0.989 432 E CA 0.854 57.245 56.400 -0.015 0.000 0.824 432 E CB -0.507 29.188 29.700 -0.008 0.000 0.756 432 E HN 0.470 nan 8.360 nan 0.000 0.477 433 N N 1.070 119.765 118.700 -0.008 0.000 2.142 433 N HA -0.146 4.597 4.740 0.004 0.000 0.186 433 N C 1.671 177.182 175.510 0.002 0.000 1.023 433 N CA 0.643 53.693 53.050 -0.000 0.000 0.852 433 N CB -0.232 38.253 38.487 -0.004 0.000 0.998 433 N HN 0.256 nan 8.380 nan 0.000 0.424 434 E N 1.172 121.369 120.200 -0.005 0.000 2.160 434 E HA -0.146 4.206 4.350 0.004 0.000 0.195 434 E C 1.363 177.973 176.600 0.018 0.000 0.991 434 E CA 0.906 57.306 56.400 0.001 0.000 0.810 434 E CB 0.184 29.879 29.700 -0.008 0.000 0.742 434 E HN 0.383 nan 8.360 nan 0.000 0.466 435 R N -0.743 119.766 120.500 0.014 0.000 2.173 435 R HA 0.054 4.396 4.340 0.004 0.000 0.208 435 R C 2.327 178.646 176.300 0.032 0.000 1.035 435 R CA 0.918 57.035 56.100 0.028 0.000 1.004 435 R CB -0.135 30.168 30.300 0.004 0.000 0.917 435 R HN 0.068 nan 8.270 nan 0.000 0.462 436 T N 2.283 116.841 114.554 0.005 0.000 2.701 436 T HA -0.031 4.322 4.350 0.004 0.000 0.263 436 T C 2.011 176.737 174.700 0.043 0.000 1.040 436 T CA 0.928 63.026 62.100 -0.004 0.000 1.147 436 T CB -0.160 68.711 68.868 0.004 0.000 0.865 436 T HN 0.077 nan 8.240 nan 0.000 0.426 437 L N 1.154 122.419 121.223 0.070 0.000 1.990 437 L HA -0.189 4.154 4.340 0.004 0.000 0.213 437 L C 2.456 179.361 176.870 0.059 0.000 1.072 437 L CA 1.567 56.452 54.840 0.074 0.000 0.755 437 L CB -0.826 41.247 42.059 0.024 0.000 0.889 437 L HN 0.215 nan 8.230 nan 0.000 0.432 438 D N -0.566 119.885 120.400 0.086 0.000 2.218 438 D HA -0.180 4.463 4.640 0.004 0.000 0.204 438 D C 1.837 178.210 176.300 0.122 0.000 0.976 438 D CA 0.900 55.000 54.000 0.165 0.000 0.853 438 D CB -0.116 40.817 40.800 0.222 0.000 0.939 438 D HN 0.218 nan 8.370 nan 0.000 0.481 439 F N 1.750 121.628 119.950 -0.120 0.000 2.051 439 F HA -0.209 4.320 4.527 0.004 0.000 0.296 439 F C 2.403 178.018 175.800 -0.307 0.000 1.122 439 F CA 1.597 59.447 58.000 -0.249 0.000 1.201 439 F CB -0.433 38.391 39.000 -0.294 0.000 0.978 439 F HN 0.023 nan 8.300 nan 0.000 0.472 440 H N -0.268 118.633 119.070 -0.281 0.000 2.319 440 H HA -0.195 4.363 4.556 0.004 0.000 0.297 440 H C 2.012 177.070 175.328 -0.451 0.000 1.097 440 H CA 1.865 57.675 56.048 -0.396 0.000 1.285 440 H CB -0.927 28.676 29.762 -0.264 0.000 1.368 440 H HN 0.321 nan 8.280 nan 0.000 0.495 441 D N 0.281 120.556 120.400 -0.209 0.000 2.126 441 D HA -0.172 4.470 4.640 0.004 0.000 0.190 441 D C 2.470 178.543 176.300 -0.379 0.000 1.001 441 D CA 1.892 55.750 54.000 -0.237 0.000 0.841 441 D CB -0.305 40.477 40.800 -0.029 0.000 0.949 441 D HN 0.239 nan 8.370 nan 0.000 0.446 442 S N -0.375 114.936 115.700 -0.648 0.000 2.365 442 S HA -0.230 4.242 4.470 0.004 0.000 0.225 442 S C 1.859 176.072 174.600 -0.644 0.000 1.039 442 S CA 1.731 59.323 58.200 -1.014 0.000 1.033 442 S CB -0.439 61.985 63.200 -1.294 0.000 0.887 442 S HN 0.259 nan 8.310 nan 0.000 0.447 443 N N 1.044 119.324 118.700 -0.700 0.000 2.084 443 N HA -0.066 4.676 4.740 0.004 0.000 0.190 443 N C 1.869 176.985 175.510 -0.655 0.000 1.030 443 N CA 1.539 54.154 53.050 -0.725 0.000 0.849 443 N CB -1.027 36.858 38.487 -1.005 0.000 1.012 443 N HN 0.346 nan 8.380 nan 0.000 0.423 444 V N 1.712 121.227 119.914 -0.665 0.000 2.261 444 V HA -0.260 3.862 4.120 0.004 0.000 0.246 444 V C 2.466 178.473 176.094 -0.145 0.000 1.047 444 V CA 1.812 63.873 62.300 -0.398 0.000 1.015 444 V CB -0.578 31.054 31.823 -0.319 0.000 0.642 444 V HN 0.299 nan 8.190 nan 0.000 0.446 445 K N 1.079 121.407 120.400 -0.121 0.000 2.089 445 K HA -0.247 4.076 4.320 0.004 0.000 0.210 445 K C 1.761 178.441 176.600 0.133 0.000 1.048 445 K CA 2.318 58.668 56.287 0.106 0.000 0.926 445 K CB -0.438 32.124 32.500 0.104 0.000 0.714 445 K HN 0.482 nan 8.250 nan 0.000 0.448 446 N N 0.177 118.860 118.700 -0.028 0.000 2.331 446 N HA -0.101 4.642 4.740 0.004 0.000 0.180 446 N C 1.559 177.092 175.510 0.038 0.000 1.019 446 N CA 1.028 54.077 53.050 -0.002 0.000 0.881 446 N CB -0.232 38.204 38.487 -0.085 0.000 0.972 446 N HN 0.218 nan 8.380 nan 0.000 0.435 447 L N 0.010 121.238 121.223 0.009 0.000 2.072 447 L HA -0.066 4.276 4.340 0.004 0.000 0.205 447 L C 2.173 179.144 176.870 0.169 0.000 1.079 447 L CA 1.338 56.210 54.840 0.053 0.000 0.752 447 L CB -0.804 41.237 42.059 -0.030 0.000 0.906 447 L HN 0.081 nan 8.230 nan 0.000 0.436 448 Y N 0.494 120.868 120.300 0.123 0.000 2.128 448 Y HA -0.301 4.251 4.550 0.004 0.000 0.284 448 Y C 2.176 178.223 175.900 0.246 0.000 1.154 448 Y CA 2.261 60.512 58.100 0.251 0.000 1.149 448 Y CB -0.311 38.344 38.460 0.326 0.000 0.976 448 Y HN 0.298 nan 8.280 nan 0.000 0.505 449 D N -0.048 120.515 120.400 0.271 0.000 2.219 449 D HA -0.144 4.499 4.640 0.004 0.000 0.205 449 D C 1.886 178.200 176.300 0.024 0.000 0.970 449 D CA 1.050 55.129 54.000 0.131 0.000 0.851 449 D CB -0.236 40.656 40.800 0.154 0.000 0.943 449 D HN 0.327 nan 8.370 nan 0.000 0.488 450 K N 0.306 120.732 120.400 0.044 0.000 2.439 450 K HA -0.027 4.295 4.320 0.004 0.000 0.197 450 K C 1.462 178.049 176.600 -0.022 0.000 1.041 450 K CA 0.295 56.597 56.287 0.027 0.000 0.970 450 K CB 0.403 32.941 32.500 0.064 0.000 0.773 450 K HN 0.012 nan 8.250 nan 0.000 0.479 451 V N 0.045 119.909 119.914 -0.083 0.000 2.581 451 V HA -0.052 4.070 4.120 0.004 0.000 0.240 451 V C 2.235 178.015 176.094 -0.524 0.000 1.054 451 V CA 0.894 63.037 62.300 -0.261 0.000 1.076 451 V CB -0.298 31.398 31.823 -0.211 0.000 0.748 451 V HN 0.274 nan 8.190 nan 0.000 0.474 452 R N 0.107 120.295 120.500 -0.520 0.000 2.127 452 R HA -0.133 4.210 4.340 0.004 0.000 0.238 452 R C 2.048 178.210 176.300 -0.230 0.000 1.134 452 R CA 1.729 57.561 56.100 -0.446 0.000 0.975 452 R CB -0.178 30.055 30.300 -0.113 0.000 0.865 452 R HN 0.412 nan 8.270 nan 0.000 0.447 453 M N -0.423 119.090 119.600 -0.145 0.000 2.558 453 M HA -0.048 4.435 4.480 0.004 0.000 0.255 453 M C 1.988 178.243 176.300 -0.075 0.000 1.113 453 M CA 0.959 56.212 55.300 -0.079 0.000 1.097 453 M CB 0.323 32.903 32.600 -0.035 0.000 1.426 453 M HN 0.246 nan 8.290 nan 0.000 0.488 454 Q N 0.315 120.049 119.800 -0.109 0.000 2.392 454 Q HA 0.096 4.438 4.340 0.004 0.000 0.219 454 Q C 1.618 177.620 176.000 0.004 0.000 0.895 454 Q CA 0.314 56.099 55.803 -0.031 0.000 0.929 454 Q CB 0.646 29.362 28.738 -0.038 0.000 1.077 454 Q HN 0.501 nan 8.270 nan 0.000 0.532 455 L N -0.813 120.311 121.223 -0.165 0.000 2.265 455 L HA 0.201 4.543 4.340 0.004 0.000 0.195 455 L C 1.110 178.049 176.870 0.114 0.000 1.083 455 L CA 0.276 55.052 54.840 -0.107 0.000 0.798 455 L CB -0.226 41.554 42.059 -0.465 0.000 0.989 455 L HN 0.130 nan 8.230 nan 0.000 0.472 456 R N 0.110 120.603 120.500 -0.012 0.000 3.982 456 R HA -0.314 4.029 4.340 0.004 0.000 0.360 456 R C 1.162 177.586 176.300 0.208 0.000 0.241 456 R CA 1.628 57.774 56.100 0.076 0.000 1.177 456 R CB -1.501 28.817 30.300 0.031 0.000 1.024 456 R HN 0.199 nan 8.270 nan 0.000 0.550 457 D N 0.604 121.208 120.400 0.339 0.000 2.149 457 D HA -0.128 4.514 4.640 0.004 0.000 0.194 457 D C 1.403 177.972 176.300 0.448 0.000 1.001 457 D CA 1.847 56.075 54.000 0.380 0.000 0.849 457 D CB -0.360 40.701 40.800 0.435 0.000 0.939 457 D HN 0.290 nan 8.370 nan 0.000 0.449 458 N N -0.424 118.548 118.700 0.454 0.000 2.585 458 N HA 0.017 4.759 4.740 0.004 0.000 0.188 458 N C 0.376 176.138 175.510 0.419 0.000 1.102 458 N CA 0.660 54.006 53.050 0.493 0.000 0.920 458 N CB 0.090 38.888 38.487 0.518 0.000 0.963 458 N HN 0.307 nan 8.380 nan 0.000 0.447 459 V N -1.420 118.590 119.914 0.161 0.000 3.178 459 V HA 0.480 4.603 4.120 0.004 0.000 0.302 459 V C -0.659 175.324 176.094 -0.184 0.000 1.262 459 V CA -1.101 61.059 62.300 -0.234 0.000 1.030 459 V CB 2.197 33.736 31.823 -0.472 0.000 1.074 459 V HN -0.196 nan 8.190 nan 0.000 0.438 460 K N 2.069 122.269 120.400 -0.333 0.000 2.221 460 K HA 0.588 4.911 4.320 0.004 0.000 0.258 460 K C -0.578 176.034 176.600 0.020 0.000 0.944 460 K CA -0.390 55.831 56.287 -0.111 0.000 0.823 460 K CB 1.491 33.881 32.500 -0.183 0.000 1.113 460 K HN 0.870 nan 8.250 nan 0.000 0.431 461 E N 4.552 124.801 120.200 0.081 0.000 2.217 461 E HA 0.017 4.369 4.350 0.004 0.000 0.279 461 E C 0.548 177.123 176.600 -0.041 0.000 1.068 461 E CA -0.191 56.221 56.400 0.019 0.000 0.882 461 E CB 0.939 30.685 29.700 0.076 0.000 1.039 461 E HN 0.409 nan 8.360 nan 0.000 0.418 462 L N 1.754 122.916 121.223 -0.103 0.000 2.296 462 L HA 0.248 4.591 4.340 0.004 0.000 0.193 462 L C 1.144 177.985 176.870 -0.049 0.000 1.123 462 L CA 1.408 56.208 54.840 -0.068 0.000 0.805 462 L CB -0.275 41.739 42.059 -0.076 0.000 1.004 462 L HN 0.726 nan 8.230 nan 0.000 0.478 463 G N -0.538 108.229 108.800 -0.055 0.000 3.218 463 G HA2 -0.057 3.905 3.960 0.004 0.000 0.143 463 G HA3 -0.057 3.905 3.960 0.004 0.000 0.143 463 G C -0.789 174.115 174.900 0.006 0.000 1.220 463 G CA -0.014 45.072 45.100 -0.023 0.000 1.382 463 G HN 0.284 nan 8.290 nan 0.000 0.682 464 N N 1.548 120.258 118.700 0.016 0.000 2.670 464 N HA 0.386 5.128 4.740 0.004 0.000 0.296 464 N C 1.033 176.565 175.510 0.036 0.000 1.216 464 N CA 0.718 53.784 53.050 0.026 0.000 1.123 464 N CB -0.109 38.369 38.487 -0.015 0.000 1.459 464 N HN 1.930 nan 8.380 nan 0.000 0.509 465 G N -0.189 108.661 108.800 0.084 0.000 2.160 465 G HA2 -0.275 3.688 3.960 0.004 0.000 0.251 465 G HA3 -0.275 3.688 3.960 0.004 0.000 0.251 465 G C -0.228 174.721 174.900 0.082 0.000 1.008 465 G CA 0.213 45.423 45.100 0.184 0.000 0.724 465 G HN 0.686 nan 8.290 nan 0.000 0.514 466 c N -0.403 118.138 118.600 -0.098 0.000 2.411 466 c HA 0.807 5.379 4.570 0.004 0.000 0.330 466 c C 0.079 173.901 174.090 -0.446 0.000 1.224 466 c CA -0.815 55.415 56.329 -0.164 0.000 1.770 466 c CB 0.625 43.110 42.510 -0.041 0.000 2.297 466 c HN 0.334 nan 8.230 nan 0.000 0.507 467 F N 1.454 121.359 119.950 -0.074 0.000 2.467 467 F HA 0.392 4.921 4.527 0.004 0.000 0.336 467 F C 0.346 175.940 175.800 -0.344 0.000 1.123 467 F CA -0.420 57.426 58.000 -0.257 0.000 0.964 467 F CB 1.013 39.757 39.000 -0.428 0.000 1.136 467 F HN 0.546 nan 8.300 nan 0.000 0.447 468 E N 3.776 123.877 120.200 -0.165 0.000 2.146 468 E HA 0.292 4.645 4.350 0.004 0.000 0.282 468 E C -1.054 175.328 176.600 -0.364 0.000 0.989 468 E CA -0.575 55.699 56.400 -0.210 0.000 0.799 468 E CB 0.811 30.414 29.700 -0.161 0.000 1.088 468 E HN 0.445 nan 8.360 nan 0.000 0.397 469 F N 2.868 122.690 119.950 -0.214 0.000 2.484 469 F HA 0.029 4.559 4.527 0.004 0.000 0.360 469 F C 0.692 176.351 175.800 -0.235 0.000 1.101 469 F CA 0.096 57.909 58.000 -0.311 0.000 1.251 469 F CB 0.530 39.281 39.000 -0.415 0.000 1.132 469 F HN 0.640 nan 8.300 nan 0.000 0.570 470 Y N 1.292 121.700 120.300 0.180 0.000 2.495 470 Y HA 0.080 4.632 4.550 0.004 0.000 0.293 470 Y C 0.030 176.088 175.900 0.264 0.000 1.186 470 Y CA -0.477 57.742 58.100 0.198 0.000 1.266 470 Y CB -0.442 38.149 38.460 0.218 0.000 1.101 470 Y HN 0.614 nan 8.280 nan 0.000 0.517 471 H N -4.085 115.157 119.070 0.287 0.000 2.948 471 H HA 0.611 5.169 4.556 0.004 0.000 0.315 471 H C -0.648 174.719 175.328 0.066 0.000 1.360 471 H CA -1.372 54.782 56.048 0.177 0.000 1.125 471 H CB 0.381 30.266 29.762 0.206 0.000 1.844 471 H HN -0.200 nan 8.280 nan 0.000 0.529 472 K N 0.485 120.999 120.400 0.190 0.000 2.349 472 K HA 0.523 4.845 4.320 0.004 0.000 0.288 472 K C -0.583 176.006 176.600 -0.019 0.000 1.058 472 K CA -0.070 56.253 56.287 0.061 0.000 0.953 472 K CB 0.033 32.592 32.500 0.098 0.000 0.997 472 K HN 0.725 nan 8.250 nan 0.000 0.477 473 c N 4.688 123.160 118.600 -0.213 0.000 2.321 473 c HA 0.464 5.037 4.570 0.004 0.000 0.323 473 c C -0.598 173.385 174.090 -0.178 0.000 1.191 473 c CA -1.057 55.066 56.329 -0.343 0.000 1.455 473 c CB -0.822 41.182 42.510 -0.842 0.000 2.083 473 c HN 1.054 nan 8.230 nan 0.000 0.442 474 D N 2.247 122.589 120.400 -0.096 0.000 2.451 474 D HA 0.234 4.877 4.640 0.004 0.000 0.259 474 D C 0.560 176.796 176.300 -0.106 0.000 1.201 474 D CA -0.452 53.506 54.000 -0.069 0.000 1.028 474 D CB 0.586 41.370 40.800 -0.026 0.000 1.095 474 D HN 0.294 nan 8.370 nan 0.000 0.539 475 D N -1.119 119.222 120.400 -0.098 0.000 2.403 475 D HA -0.076 4.566 4.640 0.004 0.000 0.227 475 D C 1.049 177.280 176.300 -0.116 0.000 0.995 475 D CA 0.665 54.579 54.000 -0.143 0.000 0.928 475 D CB 0.166 40.904 40.800 -0.103 0.000 0.887 475 D HN 0.309 nan 8.370 nan 0.000 0.529 476 E N -0.753 119.403 120.200 -0.073 0.000 2.162 476 E HA -0.023 4.329 4.350 0.004 0.000 0.193 476 E C 2.087 178.667 176.600 -0.034 0.000 0.953 476 E CA 0.104 56.478 56.400 -0.045 0.000 0.849 476 E CB -0.588 29.101 29.700 -0.018 0.000 0.810 476 E HN 0.298 nan 8.360 nan 0.000 0.470 477 c N 1.404 119.986 118.600 -0.030 0.000 2.413 477 c HA -0.125 4.448 4.570 0.004 0.000 0.276 477 c C 2.572 176.621 174.090 -0.068 0.000 1.236 477 c CA 0.677 56.991 56.329 -0.024 0.000 1.735 477 c CB -0.830 41.629 42.510 -0.085 0.000 2.031 477 c HN 0.281 nan 8.230 nan 0.000 0.474 478 M N 1.409 120.917 119.600 -0.153 0.000 2.073 478 M HA -0.146 4.336 4.480 0.004 0.000 0.258 478 M C 1.835 178.037 176.300 -0.164 0.000 1.070 478 M CA 1.951 57.135 55.300 -0.192 0.000 1.103 478 M CB -2.081 30.320 32.600 -0.332 0.000 1.321 478 M HN 0.480 nan 8.290 nan 0.000 0.405 479 N N 0.558 119.174 118.700 -0.141 0.000 2.192 479 N HA -0.138 4.604 4.740 0.004 0.000 0.188 479 N C 1.794 177.270 175.510 -0.057 0.000 1.013 479 N CA 1.849 54.838 53.050 -0.100 0.000 0.863 479 N CB -0.329 38.118 38.487 -0.067 0.000 0.990 479 N HN 0.519 nan 8.380 nan 0.000 0.430 480 S N -0.710 114.981 115.700 -0.014 0.000 2.368 480 S HA -0.059 4.413 4.470 0.004 0.000 0.224 480 S C 2.064 176.700 174.600 0.061 0.000 1.029 480 S CA 1.077 59.304 58.200 0.046 0.000 0.988 480 S CB -0.697 62.559 63.200 0.093 0.000 0.838 480 S HN 0.042 nan 8.310 nan 0.000 0.462 481 V N 2.395 122.329 119.914 0.034 0.000 2.295 481 V HA -0.168 3.954 4.120 0.004 0.000 0.246 481 V C 2.769 178.772 176.094 -0.151 0.000 1.049 481 V CA 2.162 64.435 62.300 -0.045 0.000 1.024 481 V CB -0.810 30.937 31.823 -0.126 0.000 0.648 481 V HN 0.491 nan 8.190 nan 0.000 0.447 482 K N 1.217 121.442 120.400 -0.291 0.000 2.032 482 K HA -0.201 4.122 4.320 0.004 0.000 0.209 482 K C 1.781 178.336 176.600 -0.076 0.000 1.048 482 K CA 1.829 57.862 56.287 -0.423 0.000 0.927 482 K CB -0.384 31.870 32.500 -0.410 0.000 0.712 482 K HN 0.673 nan 8.250 nan 0.000 0.441 483 N N -0.361 118.324 118.700 -0.024 0.000 2.461 483 N HA -0.013 4.729 4.740 0.004 0.000 0.188 483 N C 0.728 176.271 175.510 0.054 0.000 1.134 483 N CA 1.021 54.093 53.050 0.036 0.000 0.878 483 N CB 0.493 38.998 38.487 0.030 0.000 0.972 483 N HN 0.260 nan 8.380 nan 0.000 0.456 484 G N -0.779 108.053 108.800 0.053 0.000 2.137 484 G HA2 -0.299 3.664 3.960 0.004 0.000 0.237 484 G HA3 -0.299 3.664 3.960 0.004 0.000 0.237 484 G C 0.684 175.633 174.900 0.082 0.000 1.002 484 G CA 0.813 45.956 45.100 0.072 0.000 0.702 484 G HN 0.679 nan 8.290 nan 0.000 0.515 485 T N -3.431 111.177 114.554 0.090 0.000 2.990 485 T HA 0.314 4.666 4.350 0.004 0.000 0.250 485 T C 1.150 175.926 174.700 0.127 0.000 1.041 485 T CA 0.539 62.692 62.100 0.089 0.000 1.010 485 T CB 0.253 69.155 68.868 0.057 0.000 1.003 485 T HN 1.096 nan 8.240 nan 0.000 0.499 486 Y N 4.565 124.880 120.300 0.025 0.000 3.119 486 Y HA 0.059 4.611 4.550 0.004 0.000 0.348 486 Y C -0.095 175.855 175.900 0.083 0.000 1.267 486 Y CA 0.123 58.249 58.100 0.043 0.000 1.578 486 Y CB 0.300 38.776 38.460 0.026 0.000 1.198 486 Y HN 0.413 nan 8.280 nan 0.000 0.615 487 D N 5.008 125.152 120.400 -0.426 0.000 2.278 487 D HA 0.039 4.681 4.640 0.004 0.000 0.245 487 D C 0.101 176.209 176.300 -0.320 0.000 1.052 487 D CA -0.657 53.210 54.000 -0.222 0.000 0.834 487 D CB 0.808 41.548 40.800 -0.099 0.000 1.194 487 D HN 0.710 nan 8.370 nan 0.000 0.481 488 Y N 3.616 123.867 120.300 -0.081 0.000 2.133 488 Y HA -0.008 4.545 4.550 0.004 0.000 0.287 488 Y C -0.994 174.910 175.900 0.007 0.000 1.134 488 Y CA 1.669 59.802 58.100 0.056 0.000 1.133 488 Y CB -1.226 37.303 38.460 0.116 0.000 0.987 488 Y HN 0.323 nan 8.280 nan 0.000 0.502 489 P HA -0.276 nan 4.420 nan 0.000 0.215 489 P C 1.317 178.527 177.300 -0.151 0.000 1.163 489 P CA 2.565 65.655 63.100 -0.017 0.000 0.894 489 P CB -0.220 31.492 31.700 0.020 0.000 0.791 490 K N -0.482 119.809 120.400 -0.181 0.000 2.015 490 K HA -0.199 4.123 4.320 0.004 0.000 0.216 490 K C 0.391 176.725 176.600 -0.444 0.000 1.052 490 K CA 1.547 57.625 56.287 -0.349 0.000 0.937 490 K CB -0.696 31.494 32.500 -0.516 0.000 0.719 490 K HN 0.132 nan 8.250 nan 0.000 0.446 491 Y N 1.524 121.588 120.300 -0.393 0.000 2.667 491 Y HA 0.112 4.665 4.550 0.004 0.000 0.340 491 Y C 0.063 175.723 175.900 -0.400 0.000 1.303 491 Y CA -0.559 57.254 58.100 -0.478 0.000 1.769 491 Y CB 0.601 38.498 38.460 -0.939 0.000 1.804 491 Y HN 0.076 nan 8.280 nan 0.000 0.451 492 E N 1.460 121.544 120.200 -0.193 0.000 2.311 492 E HA 0.025 4.377 4.350 0.004 0.000 0.198 492 E C -0.366 176.189 176.600 -0.076 0.000 1.115 492 E CA -0.057 56.253 56.400 -0.150 0.000 1.140 492 E CB -0.174 29.446 29.700 -0.134 0.000 1.204 492 E HN 0.720 nan 8.360 nan 0.000 0.446 493 E N 1.217 121.396 120.200 -0.036 0.000 2.159 493 E HA 0.050 4.402 4.350 0.004 0.000 0.272 493 E C -0.273 176.353 176.600 0.044 0.000 1.138 493 E CA 0.277 56.692 56.400 0.026 0.000 0.915 493 E CB 0.274 30.031 29.700 0.095 0.000 1.028 493 E HN 0.094 nan 8.360 nan 0.000 0.423 494 E N 2.175 122.373 120.200 -0.003 0.000 2.373 494 E HA 0.102 4.455 4.350 0.004 0.000 0.233 494 E C -0.634 175.922 176.600 -0.072 0.000 1.035 494 E CA -0.250 56.119 56.400 -0.052 0.000 0.930 494 E CB 0.678 30.340 29.700 -0.063 0.000 1.278 494 E HN 0.257 nan 8.360 nan 0.000 0.452 495 S N 2.642 118.317 115.700 -0.042 0.000 4.053 495 S HA 0.068 4.540 4.470 0.004 0.000 0.184 495 S C -0.005 174.522 174.600 -0.123 0.000 1.324 495 S CA 0.268 58.456 58.200 -0.021 0.000 0.956 495 S CB -0.259 62.993 63.200 0.086 0.000 1.503 495 S HN 0.293 nan 8.310 nan 0.000 0.440 496 K N 0.000 120.298 120.400 -0.171 0.000 2.780 496 K HA 0.000 4.322 4.320 0.004 0.000 0.191 496 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 496 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543