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 3eix_1_A DATA FIRST_RESID 36 DATA SEQUENCE ASTISVKDEN GTVKVPKDAK RIVVLEYSFA DALAALDVKP VGIADDGKKK DATA SEQUENCE RIIKPVREKI GDYTSVGTRK QPNLEEISKL KPDLIIADSS RHKGINKELN DATA SEQUENCE KIAPTLSLKS FDGDYKQNIN SFKTIAKALN KEKEGEKRLA EHDKLINKYK DATA SEQUENCE DEIKFDRNQK VLPAVVAKAG LLAHPNYSYV GQFLNELGFK NALSDDVTKG DATA SEQUENCE LSKYLKGPYL QLDTEHLADL NPERXIIXTD HAKKDSAEFK KLQEDATWKK DATA SEQUENCE LNAVKNNRVD IVDRDVWARS RGLISSEEXA KELVELSKKE 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.577 177.584 -0.011 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 36 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 37 S N 1.316 117.009 115.700 -0.011 0.000 2.580 37 S HA 0.786 5.255 4.470 -0.000 0.000 0.274 37 S C 0.421 175.012 174.600 -0.015 0.000 1.329 37 S CA 0.406 58.598 58.200 -0.012 0.000 1.036 37 S CB 1.105 64.298 63.200 -0.012 0.000 0.919 37 S HN 1.906 nan 8.310 nan 0.000 0.515 38 T N -1.092 113.453 114.554 -0.016 0.000 2.901 38 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 38 T C -0.632 174.056 174.700 -0.021 0.000 1.084 38 T CA -0.980 61.108 62.100 -0.020 0.000 1.008 38 T CB 0.717 69.573 68.868 -0.019 0.000 1.170 38 T HN 0.618 nan 8.240 nan 0.000 0.509 39 I N 1.788 122.343 120.570 -0.026 0.000 2.389 39 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 39 I C 0.294 176.394 176.117 -0.029 0.000 0.999 39 I CA -0.824 60.459 61.300 -0.028 0.000 1.129 39 I CB 1.986 39.966 38.000 -0.033 0.000 1.288 39 I HN 0.725 nan 8.210 nan 0.000 0.444 40 S N 6.537 122.221 115.700 -0.025 0.000 2.474 40 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 40 S C -0.407 174.176 174.600 -0.028 0.000 1.227 40 S CA -0.545 57.640 58.200 -0.024 0.000 1.050 40 S CB 0.359 63.548 63.200 -0.019 0.000 0.939 40 S HN 0.455 nan 8.310 nan 0.000 0.490 41 V N 2.984 122.879 119.914 -0.032 0.000 3.040 41 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 41 V C -1.142 174.934 176.094 -0.030 0.000 1.115 41 V CA -1.218 61.061 62.300 -0.035 0.000 0.998 41 V CB 1.941 33.735 31.823 -0.048 0.000 1.042 41 V HN 0.610 nan 8.190 nan 0.000 0.433 42 K N 2.922 123.307 120.400 -0.026 0.000 2.201 42 K HA 0.539 4.859 4.320 -0.000 0.000 0.278 42 K C -0.623 175.963 176.600 -0.023 0.000 1.027 42 K CA -0.125 56.150 56.287 -0.020 0.000 0.909 42 K CB 1.567 34.059 32.500 -0.012 0.000 1.062 42 K HN 1.103 nan 8.250 nan 0.000 0.465 43 D N 0.219 120.606 120.400 -0.020 0.000 2.758 43 D HA 0.154 4.794 4.640 -0.000 0.000 0.262 43 D C 0.397 176.695 176.300 -0.003 0.000 1.113 43 D CA -0.415 53.574 54.000 -0.018 0.000 1.114 43 D CB 0.475 41.255 40.800 -0.033 0.000 1.363 43 D HN 0.124 nan 8.370 nan 0.000 0.617 44 E N -0.716 119.488 120.200 0.007 0.000 2.418 44 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 44 E C 0.357 176.964 176.600 0.012 0.000 1.026 44 E CA 0.498 56.908 56.400 0.016 0.000 0.862 44 E CB -0.166 29.553 29.700 0.032 0.000 0.799 44 E HN 0.352 nan 8.360 nan 0.000 0.518 45 N N -0.192 118.512 118.700 0.005 0.000 2.205 45 N HA 0.134 4.874 4.740 -0.000 0.000 0.201 45 N C 0.800 176.310 175.510 -0.001 0.000 1.128 45 N CA 0.763 53.815 53.050 0.004 0.000 0.867 45 N CB 1.747 40.236 38.487 0.003 0.000 0.996 45 N HN 0.172 nan 8.380 nan 0.000 0.503 46 G N -0.246 108.552 108.800 -0.003 0.000 2.301 46 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.194 46 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.194 46 G C -0.936 173.958 174.900 -0.010 0.000 1.266 46 G CA -0.660 44.437 45.100 -0.006 0.000 1.210 46 G HN 0.075 nan 8.290 nan 0.000 0.524 47 T N 0.575 115.122 114.554 -0.011 0.000 2.889 47 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 47 T C -0.082 174.607 174.700 -0.018 0.000 0.995 47 T CA 0.019 62.110 62.100 -0.015 0.000 1.092 47 T CB 1.578 70.438 68.868 -0.013 0.000 0.954 47 T HN 1.004 nan 8.240 nan 0.000 0.506 48 V N 3.883 123.783 119.914 -0.024 0.000 2.588 48 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 48 V C -0.192 175.884 176.094 -0.029 0.000 1.042 48 V CA -1.050 61.233 62.300 -0.028 0.000 0.877 48 V CB 2.033 33.834 31.823 -0.037 0.000 0.996 48 V HN 0.747 nan 8.190 nan 0.000 0.425 49 K N 3.455 123.839 120.400 -0.026 0.000 2.268 49 K HA 0.534 4.854 4.320 -0.000 0.000 0.276 49 K C -0.891 175.691 176.600 -0.030 0.000 1.080 49 K CA -0.404 55.867 56.287 -0.026 0.000 0.910 49 K CB 1.665 34.153 32.500 -0.020 0.000 1.163 49 K HN 0.439 nan 8.250 nan 0.000 0.465 50 V N 5.683 125.576 119.914 -0.034 0.000 2.432 50 V HA 0.165 4.285 4.120 -0.000 0.000 0.275 50 V C -2.105 173.969 176.094 -0.033 0.000 1.043 50 V CA -2.309 59.968 62.300 -0.039 0.000 0.925 50 V CB 1.010 32.803 31.823 -0.049 0.000 0.985 50 V HN 0.590 nan 8.190 nan 0.000 0.466 51 P HA 0.100 nan 4.420 nan 0.000 0.265 51 P C 0.551 177.835 177.300 -0.026 0.000 1.193 51 P CA 0.020 63.105 63.100 -0.025 0.000 0.765 51 P CB 0.512 32.198 31.700 -0.022 0.000 0.823 52 K N 1.819 122.205 120.400 -0.022 0.000 2.280 52 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 52 K C 0.862 177.450 176.600 -0.020 0.000 1.047 52 K CA 1.398 57.672 56.287 -0.022 0.000 0.942 52 K CB -0.192 32.297 32.500 -0.018 0.000 0.739 52 K HN 0.614 nan 8.250 nan 0.000 0.457 53 D N 0.094 120.483 120.400 -0.018 0.000 2.325 53 D HA 0.027 4.667 4.640 -0.000 0.000 0.225 53 D C -0.067 176.223 176.300 -0.016 0.000 1.096 53 D CA -0.246 53.745 54.000 -0.015 0.000 0.844 53 D CB -0.097 40.696 40.800 -0.012 0.000 0.925 53 D HN -0.047 nan 8.370 nan 0.000 0.513 54 A N 0.650 123.457 122.820 -0.022 0.000 2.484 54 A HA 0.226 4.546 4.320 -0.000 0.000 0.268 54 A C 0.922 178.493 177.584 -0.022 0.000 1.114 54 A CA -0.088 51.934 52.037 -0.024 0.000 0.780 54 A CB 0.233 19.214 19.000 -0.033 0.000 1.061 54 A HN 0.214 nan 8.150 nan 0.000 0.505 55 K N 1.529 121.919 120.400 -0.016 0.000 2.550 55 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 55 K C 0.094 176.690 176.600 -0.006 0.000 1.429 55 K CA 0.185 56.466 56.287 -0.010 0.000 0.997 55 K CB 0.679 33.175 32.500 -0.006 0.000 1.328 55 K HN 0.658 nan 8.250 nan 0.000 0.546 56 R N 2.055 122.552 120.500 -0.005 0.000 2.239 56 R HA 0.361 4.701 4.340 -0.000 0.000 0.332 56 R C -0.809 175.489 176.300 -0.004 0.000 0.988 56 R CA -0.348 55.752 56.100 0.001 0.000 0.859 56 R CB 0.932 31.235 30.300 0.004 0.000 1.148 56 R HN -0.030 nan 8.270 nan 0.000 0.482 57 I N 3.140 123.709 120.570 -0.002 0.000 2.474 57 I HA 0.368 4.538 4.170 -0.000 0.000 0.294 57 I C 0.124 176.242 176.117 0.001 0.000 1.005 57 I CA -1.150 60.144 61.300 -0.011 0.000 1.113 57 I CB 1.788 39.776 38.000 -0.021 0.000 1.289 57 I HN 0.198 nan 8.210 nan 0.000 0.436 58 V N 5.959 125.871 119.914 -0.003 0.000 2.435 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 58 V C 0.033 176.135 176.094 0.013 0.000 1.030 58 V CA -0.697 61.608 62.300 0.008 0.000 0.881 58 V CB 2.124 33.949 31.823 0.002 0.000 0.983 58 V HN 0.584 nan 8.190 nan 0.000 0.445 59 V N 4.367 124.309 119.914 0.046 0.000 2.680 59 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 59 V C -0.153 176.031 176.094 0.151 0.000 1.052 59 V CA -0.592 61.785 62.300 0.129 0.000 0.908 59 V CB 1.919 33.851 31.823 0.183 0.000 1.001 59 V HN 0.673 nan 8.190 nan 0.000 0.431 60 L N 1.779 123.153 121.223 0.252 0.000 3.014 60 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 60 L C 0.412 177.394 176.870 0.187 0.000 1.207 60 L CA 0.256 55.194 54.840 0.163 0.000 1.017 60 L CB 0.174 42.211 42.059 -0.036 0.000 1.360 60 L HN 0.737 nan 8.230 nan 0.000 0.560 61 E N -1.360 118.891 120.200 0.084 0.000 2.413 61 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 61 E C -0.377 176.150 176.600 -0.122 0.000 0.958 61 E CA -0.562 55.682 56.400 -0.261 0.000 0.779 61 E CB 1.751 31.012 29.700 -0.733 0.000 1.278 61 E HN -0.138 nan 8.360 nan 0.000 0.456 62 Y N 0.423 120.604 120.300 -0.199 0.000 2.181 62 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 62 Y C 2.426 178.238 175.900 -0.147 0.000 1.146 62 Y CA 1.553 59.569 58.100 -0.142 0.000 1.164 62 Y CB -1.197 37.195 38.460 -0.114 0.000 0.982 62 Y HN 0.440 nan 8.280 nan 0.000 0.515 63 S N -0.029 115.608 115.700 -0.105 0.000 2.400 63 S HA -0.188 4.282 4.470 -0.000 0.000 0.232 63 S C 1.808 176.453 174.600 0.074 0.000 1.025 63 S CA 1.265 59.414 58.200 -0.083 0.000 0.993 63 S CB -1.086 62.004 63.200 -0.183 0.000 0.808 63 S HN 0.220 nan 8.310 nan 0.000 0.478 64 F N 2.555 122.543 119.950 0.063 0.000 2.259 64 F HA 0.348 4.875 4.527 -0.000 0.000 0.298 64 F C 2.842 178.664 175.800 0.037 0.000 1.088 64 F CA -0.388 57.642 58.000 0.050 0.000 1.358 64 F CB -1.453 37.568 39.000 0.036 0.000 1.040 64 F HN 0.318 nan 8.300 nan 0.000 0.505 65 A N 0.007 122.937 122.820 0.183 0.000 1.902 65 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 65 A C 2.250 179.875 177.584 0.070 0.000 1.181 65 A CA 1.930 54.011 52.037 0.073 0.000 0.623 65 A CB -1.058 17.933 19.000 -0.015 0.000 0.818 65 A HN 0.415 nan 8.150 nan 0.000 0.443 66 D N 0.190 120.636 120.400 0.076 0.000 2.123 66 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 66 D C 2.088 178.468 176.300 0.132 0.000 0.992 66 D CA 1.524 55.564 54.000 0.067 0.000 0.833 66 D CB -0.123 40.697 40.800 0.033 0.000 0.954 66 D HN 0.331 nan 8.370 nan 0.000 0.455 67 A N 1.208 124.159 122.820 0.217 0.000 1.883 67 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 67 A C 2.651 180.371 177.584 0.226 0.000 1.186 67 A CA 1.127 53.383 52.037 0.363 0.000 0.624 67 A CB -0.896 18.315 19.000 0.352 0.000 0.822 67 A HN 0.356 nan 8.150 nan 0.000 0.444 68 L N -0.931 120.368 121.223 0.126 0.000 2.046 68 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 68 L C 3.137 180.051 176.870 0.073 0.000 1.077 68 L CA 1.118 55.997 54.840 0.066 0.000 0.747 68 L CB -0.621 41.462 42.059 0.040 0.000 0.896 68 L HN 0.469 nan 8.230 nan 0.000 0.432 69 A N 0.059 122.924 122.820 0.074 0.000 1.933 69 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 69 A C 2.501 180.133 177.584 0.080 0.000 1.175 69 A CA 1.708 53.782 52.037 0.061 0.000 0.628 69 A CB -0.664 18.363 19.000 0.044 0.000 0.814 69 A HN 0.420 nan 8.150 nan 0.000 0.444 70 A N -0.635 122.258 122.820 0.122 0.000 2.019 70 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 70 A C 1.810 179.490 177.584 0.160 0.000 1.164 70 A CA 1.340 53.465 52.037 0.146 0.000 0.644 70 A CB -0.434 18.692 19.000 0.209 0.000 0.805 70 A HN 0.473 nan 8.150 nan 0.000 0.449 71 L N -0.793 120.514 121.223 0.140 0.000 2.653 71 L HA 0.112 4.452 4.340 -0.000 0.000 0.231 71 L C -0.366 176.532 176.870 0.047 0.000 1.153 71 L CA -0.094 54.794 54.840 0.080 0.000 0.933 71 L CB -0.134 41.935 42.059 0.018 0.000 1.175 71 L HN 0.239 nan 8.230 nan 0.000 0.473 72 D N 0.049 120.480 120.400 0.051 0.000 2.800 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.232 72 D C -0.392 175.924 176.300 0.027 0.000 1.137 72 D CA 0.497 54.519 54.000 0.036 0.000 0.718 72 D CB -1.313 39.506 40.800 0.031 0.000 1.084 72 D HN 0.045 nan 8.370 nan 0.000 0.432 73 V N 0.224 120.154 119.914 0.027 0.000 2.555 73 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 73 V C 0.496 176.604 176.094 0.024 0.000 1.038 73 V CA -0.749 61.562 62.300 0.018 0.000 0.887 73 V CB 2.416 34.242 31.823 0.006 0.000 0.991 73 V HN -0.086 nan 8.190 nan 0.000 0.434 74 K N 5.689 126.104 120.400 0.025 0.000 2.292 74 K HA 0.421 4.741 4.320 -0.000 0.000 0.270 74 K C -2.594 174.024 176.600 0.031 0.000 1.062 74 K CA -1.599 54.708 56.287 0.033 0.000 0.916 74 K CB 1.300 33.826 32.500 0.045 0.000 1.166 74 K HN 0.422 nan 8.250 nan 0.000 0.458 75 P HA -0.090 nan 4.420 nan 0.000 0.267 75 P C 0.903 178.235 177.300 0.053 0.000 1.200 75 P CA -0.195 62.914 63.100 0.016 0.000 0.772 75 P CB 0.776 32.465 31.700 -0.019 0.000 0.855 76 V N 0.209 120.157 119.914 0.055 0.000 3.052 76 V HA 0.332 4.451 4.120 -0.000 0.000 0.254 76 V C 0.774 176.939 176.094 0.119 0.000 1.100 76 V CA 1.265 63.614 62.300 0.081 0.000 1.112 76 V CB -0.770 31.084 31.823 0.050 0.000 0.738 76 V HN 0.642 nan 8.190 nan 0.000 0.469 77 G N -0.136 108.721 108.800 0.094 0.000 2.667 77 G HA2 0.745 4.704 3.960 -0.000 0.000 0.298 77 G HA3 0.745 4.704 3.960 -0.000 0.000 0.298 77 G C -1.486 173.450 174.900 0.061 0.000 1.377 77 G CA -0.740 44.433 45.100 0.121 0.000 0.964 77 G HN 0.220 nan 8.290 nan 0.000 0.493 78 I N 0.840 121.457 120.570 0.078 0.000 2.607 78 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 78 I C 0.342 176.509 176.117 0.083 0.000 1.129 78 I CA -1.142 60.143 61.300 -0.025 0.000 1.042 78 I CB 2.507 40.288 38.000 -0.366 0.000 1.242 78 I HN 0.614 nan 8.210 nan 0.000 0.421 79 A N 3.856 126.729 122.820 0.088 0.000 2.666 79 A HA 0.231 4.551 4.320 -0.000 0.000 0.301 79 A C 0.435 178.139 177.584 0.200 0.000 1.470 79 A CA -0.225 51.882 52.037 0.116 0.000 1.159 79 A CB -0.602 18.445 19.000 0.079 0.000 1.116 79 A HN 0.759 nan 8.150 nan 0.000 0.548 80 D N 1.087 121.607 120.400 0.201 0.000 2.368 80 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 80 D C -0.191 176.235 176.300 0.209 0.000 1.112 80 D CA 0.042 54.172 54.000 0.217 0.000 0.834 80 D CB -0.117 40.789 40.800 0.177 0.000 0.953 80 D HN 0.456 nan 8.370 nan 0.000 0.505 81 D N -0.068 120.445 120.400 0.189 0.000 2.983 81 D HA -0.174 4.466 4.640 -0.000 0.000 0.225 81 D C 1.258 177.621 176.300 0.105 0.000 1.174 81 D CA 1.252 55.337 54.000 0.141 0.000 0.831 81 D CB -1.533 39.370 40.800 0.173 0.000 1.104 81 D HN 0.613 nan 8.370 nan 0.000 0.421 82 G N 0.088 108.949 108.800 0.101 0.000 2.168 82 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 82 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 82 G C 0.175 175.114 174.900 0.066 0.000 0.997 82 G CA 0.897 46.042 45.100 0.075 0.000 0.708 82 G HN 0.458 nan 8.290 nan 0.000 0.520 83 K N -0.171 120.274 120.400 0.076 0.000 2.579 83 K HA 0.349 4.668 4.320 -0.000 0.000 0.225 83 K C 1.183 177.808 176.600 0.041 0.000 0.992 83 K CA -0.670 55.650 56.287 0.056 0.000 1.018 83 K CB 1.133 33.670 32.500 0.061 0.000 1.249 83 K HN 0.106 nan 8.250 nan 0.000 0.489 84 K N 0.979 121.409 120.400 0.050 0.000 2.160 84 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 84 K C 1.258 177.870 176.600 0.020 0.000 1.047 84 K CA 1.194 57.521 56.287 0.067 0.000 0.930 84 K CB 0.170 32.699 32.500 0.048 0.000 0.720 84 K HN 0.174 nan 8.250 nan 0.000 0.450 85 K N 0.535 120.941 120.400 0.010 0.000 2.439 85 K HA -0.018 4.302 4.320 -0.000 0.000 0.197 85 K C 1.646 178.214 176.600 -0.052 0.000 1.041 85 K CA 0.612 56.900 56.287 0.001 0.000 0.970 85 K CB 0.055 32.579 32.500 0.039 0.000 0.773 85 K HN 0.112 nan 8.250 nan 0.000 0.479 86 R N 0.506 120.935 120.500 -0.119 0.000 2.189 86 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 86 R C 0.556 176.550 176.300 -0.510 0.000 1.074 86 R CA 0.393 56.316 56.100 -0.295 0.000 0.991 86 R CB -0.069 30.010 30.300 -0.368 0.000 0.883 86 R HN 0.057 nan 8.270 nan 0.000 0.457 87 I N 2.189 122.548 120.570 -0.352 0.000 2.322 87 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 87 I C 0.939 176.973 176.117 -0.138 0.000 1.060 87 I CA -1.344 59.786 61.300 -0.283 0.000 1.309 87 I CB -0.035 37.848 38.000 -0.195 0.000 1.415 87 I HN -0.045 nan 8.210 nan 0.000 0.492 88 I N 6.321 126.821 120.570 -0.115 0.000 2.880 88 I HA -0.154 4.016 4.170 -0.000 0.000 0.296 88 I C 1.767 177.868 176.117 -0.026 0.000 1.220 88 I CA 0.411 61.678 61.300 -0.054 0.000 1.435 88 I CB 0.663 38.639 38.000 -0.040 0.000 1.339 88 I HN 0.704 nan 8.210 nan 0.000 0.583 89 K N 7.047 127.443 120.400 -0.006 0.000 2.034 89 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 89 K C -0.974 175.633 176.600 0.012 0.000 1.051 89 K CA 2.134 58.425 56.287 0.007 0.000 0.931 89 K CB -0.893 31.616 32.500 0.015 0.000 0.715 89 K HN 0.537 nan 8.250 nan 0.000 0.446 90 P HA -0.110 nan 4.420 nan 0.000 0.218 90 P C 1.360 178.671 177.300 0.018 0.000 1.149 90 P CA 0.868 63.980 63.100 0.020 0.000 0.817 90 P CB 0.118 31.832 31.700 0.024 0.000 0.785 91 V N 0.042 119.961 119.914 0.008 0.000 2.307 91 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 91 V C 2.679 178.777 176.094 0.006 0.000 1.045 91 V CA 1.788 64.090 62.300 0.004 0.000 1.024 91 V CB -0.971 30.845 31.823 -0.012 0.000 0.651 91 V HN 0.041 nan 8.190 nan 0.000 0.449 92 R N 0.130 120.633 120.500 0.005 0.000 2.091 92 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 92 R C 2.248 178.582 176.300 0.056 0.000 1.136 92 R CA 2.117 58.238 56.100 0.035 0.000 0.959 92 R CB -0.196 30.123 30.300 0.033 0.000 0.856 92 R HN 0.620 nan 8.270 nan 0.000 0.437 93 E N -0.118 120.105 120.200 0.039 0.000 2.152 93 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 93 E C 1.909 178.533 176.600 0.040 0.000 0.983 93 E CA 0.922 57.345 56.400 0.039 0.000 0.818 93 E CB 0.055 29.773 29.700 0.030 0.000 0.758 93 E HN 0.299 nan 8.360 nan 0.000 0.467 94 K N 1.114 121.536 120.400 0.037 0.000 2.057 94 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 94 K C 2.046 178.672 176.600 0.044 0.000 1.050 94 K CA 0.841 57.150 56.287 0.037 0.000 0.935 94 K CB 0.037 32.557 32.500 0.034 0.000 0.715 94 K HN 0.026 nan 8.250 nan 0.000 0.439 95 I N 0.541 121.140 120.570 0.049 0.000 2.252 95 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 95 I C 1.475 177.648 176.117 0.092 0.000 1.102 95 I CA 0.986 62.324 61.300 0.063 0.000 1.385 95 I CB -0.617 37.411 38.000 0.047 0.000 1.064 95 I HN 0.570 nan 8.210 nan 0.000 0.414 96 G N 0.820 109.682 108.800 0.104 0.000 2.553 96 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 96 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 96 G C -0.515 174.471 174.900 0.144 0.000 1.277 96 G CA -0.233 44.925 45.100 0.096 0.000 0.910 96 G HN 0.262 nan 8.290 nan 0.000 0.576 97 D N 0.823 121.266 120.400 0.072 0.000 2.423 97 D HA 0.538 5.178 4.640 -0.000 0.000 0.238 97 D C 0.387 176.754 176.300 0.112 0.000 1.142 97 D CA 1.716 55.722 54.000 0.011 0.000 0.884 97 D CB 0.484 41.270 40.800 -0.024 0.000 1.199 97 D HN 0.828 nan 8.370 nan 0.000 0.438 98 Y N -2.955 117.349 120.300 0.008 0.000 2.713 98 Y HA 0.478 5.028 4.550 0.000 0.000 0.335 98 Y C -1.053 174.853 175.900 0.010 0.000 1.222 98 Y CA -1.195 56.911 58.100 0.011 0.000 1.061 98 Y CB 0.685 39.154 38.460 0.015 0.000 1.314 98 Y HN 0.071 nan 8.280 nan 0.000 0.453 99 T N 1.955 116.604 114.554 0.158 0.000 2.767 99 T HA 0.392 4.742 4.350 -0.000 0.000 0.284 99 T C -0.279 174.555 174.700 0.223 0.000 0.973 99 T CA -0.570 61.573 62.100 0.071 0.000 0.996 99 T CB 1.144 70.049 68.868 0.060 0.000 0.927 99 T HN 0.749 nan 8.240 nan 0.000 0.456 100 S N 1.860 117.636 115.700 0.127 0.000 2.549 100 S HA 0.177 4.647 4.470 -0.000 0.000 0.279 100 S C 1.073 175.746 174.600 0.121 0.000 1.321 100 S CA -0.727 57.593 58.200 0.199 0.000 1.054 100 S CB 0.174 63.449 63.200 0.125 0.000 0.899 100 S HN 0.662 nan 8.310 nan 0.000 0.497 101 V N 2.508 122.492 119.914 0.116 0.000 3.121 101 V HA 0.677 4.796 4.120 -0.000 0.000 0.344 101 V C 0.955 177.081 176.094 0.053 0.000 1.390 101 V CA 0.436 62.775 62.300 0.065 0.000 1.177 101 V CB -1.111 30.738 31.823 0.043 0.000 1.163 101 V HN 1.368 nan 8.190 nan 0.000 0.484 102 G N 1.376 110.219 108.800 0.071 0.000 2.508 102 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 102 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 102 G C 0.038 174.981 174.900 0.072 0.000 1.287 102 G CA 0.086 45.222 45.100 0.061 0.000 0.916 102 G HN 1.564 nan 8.290 nan 0.000 0.574 103 T N -1.298 113.289 114.554 0.055 0.000 2.899 103 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 103 T C 1.544 176.277 174.700 0.055 0.000 1.033 103 T CA 0.593 62.727 62.100 0.057 0.000 1.084 103 T CB 1.528 70.418 68.868 0.037 0.000 0.979 103 T HN 0.771 nan 8.240 nan 0.000 0.532 104 R N 0.946 121.471 120.500 0.042 0.000 2.096 104 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 104 R C 2.480 178.823 176.300 0.072 0.000 1.127 104 R CA 1.441 57.569 56.100 0.047 0.000 0.968 104 R CB -0.202 30.037 30.300 -0.102 0.000 0.861 104 R HN 0.683 nan 8.270 nan 0.000 0.440 105 K N 0.321 120.708 120.400 -0.022 0.000 2.097 105 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 105 K C 0.543 177.156 176.600 0.021 0.000 1.050 105 K CA 1.075 57.331 56.287 -0.052 0.000 0.938 105 K CB 0.182 32.640 32.500 -0.071 0.000 0.718 105 K HN 0.181 nan 8.250 nan 0.000 0.442 106 Q N 0.204 120.025 119.800 0.035 0.000 3.484 106 Q HA 0.232 4.572 4.340 -0.000 0.000 0.255 106 Q C -2.682 173.331 176.000 0.022 0.000 0.909 106 Q CA -1.754 54.068 55.803 0.031 0.000 0.774 106 Q CB 1.756 30.503 28.738 0.016 0.000 1.431 106 Q HN -0.022 nan 8.270 nan 0.000 0.423 107 P HA -0.102 nan 4.420 nan 0.000 0.268 107 P C -0.400 176.891 177.300 -0.015 0.000 1.208 107 P CA -0.084 63.004 63.100 -0.021 0.000 0.777 107 P CB 0.583 32.220 31.700 -0.105 0.000 0.875 108 N N 2.459 121.157 118.700 -0.005 0.000 2.439 108 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 108 N C 0.882 176.388 175.510 -0.008 0.000 1.088 108 N CA 0.140 53.190 53.050 -0.001 0.000 0.940 108 N CB -0.231 38.262 38.487 0.010 0.000 1.180 108 N HN 0.323 nan 8.380 nan 0.000 0.505 109 L N 2.286 123.501 121.223 -0.012 0.000 2.131 109 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 109 L C 2.217 179.081 176.870 -0.009 0.000 1.092 109 L CA 1.032 55.863 54.840 -0.016 0.000 0.759 109 L CB -0.108 41.942 42.059 -0.015 0.000 0.903 109 L HN 0.624 nan 8.230 nan 0.000 0.435 110 E N 0.021 120.219 120.200 -0.004 0.000 2.085 110 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 110 E C 2.008 178.609 176.600 0.001 0.000 0.994 110 E CA 1.476 57.876 56.400 -0.001 0.000 0.801 110 E CB 0.174 29.874 29.700 0.001 0.000 0.743 110 E HN 0.321 nan 8.360 nan 0.000 0.453 111 E N 0.691 120.893 120.200 0.003 0.000 2.072 111 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 111 E C 1.957 178.562 176.600 0.008 0.000 0.982 111 E CA 1.000 57.405 56.400 0.008 0.000 0.803 111 E CB -0.245 29.464 29.700 0.015 0.000 0.755 111 E HN 0.360 nan 8.360 nan 0.000 0.453 112 I N 0.145 120.716 120.570 0.002 0.000 2.163 112 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 112 I C 2.515 178.630 176.117 -0.003 0.000 1.085 112 I CA 1.519 62.817 61.300 -0.003 0.000 1.347 112 I CB -0.497 37.493 38.000 -0.018 0.000 1.044 112 I HN 0.138 nan 8.210 nan 0.000 0.408 113 S N 0.611 116.308 115.700 -0.005 0.000 2.383 113 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 113 S C 2.131 176.731 174.600 -0.001 0.000 1.026 113 S CA 1.547 59.744 58.200 -0.005 0.000 0.981 113 S CB -0.203 62.993 63.200 -0.006 0.000 0.818 113 S HN 0.357 nan 8.310 nan 0.000 0.472 114 K N 0.393 120.794 120.400 0.001 0.000 2.147 114 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 114 K C 1.923 178.526 176.600 0.005 0.000 1.049 114 K CA 1.237 57.526 56.287 0.003 0.000 0.936 114 K CB -0.241 32.262 32.500 0.004 0.000 0.722 114 K HN 0.416 nan 8.250 nan 0.000 0.446 115 L N 0.876 122.104 121.223 0.008 0.000 2.362 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 115 L C 0.249 177.123 176.870 0.006 0.000 1.134 115 L CA 0.540 55.387 54.840 0.011 0.000 0.807 115 L CB -0.123 41.947 42.059 0.018 0.000 0.927 115 L HN 0.176 nan 8.230 nan 0.000 0.447 116 K N -1.559 118.842 120.400 0.002 0.000 3.096 116 K HA -0.142 4.178 4.320 -0.000 0.000 0.266 116 K C -2.163 174.436 176.600 -0.002 0.000 1.043 116 K CA 0.287 56.574 56.287 -0.001 0.000 0.758 116 K CB -2.200 30.299 32.500 -0.000 0.000 1.260 116 K HN 0.317 nan 8.250 nan 0.000 0.481 117 P HA 0.118 nan 4.420 nan 0.000 0.272 117 P C 0.412 177.706 177.300 -0.011 0.000 1.240 117 P CA -0.107 62.990 63.100 -0.006 0.000 0.791 117 P CB 0.653 32.349 31.700 -0.008 0.000 0.978 118 D N -0.373 120.019 120.400 -0.013 0.000 2.249 118 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 118 D C 0.455 176.740 176.300 -0.025 0.000 0.962 118 D CA 1.160 55.149 54.000 -0.018 0.000 0.860 118 D CB 0.067 40.856 40.800 -0.017 0.000 0.955 118 D HN 0.139 nan 8.370 nan 0.000 0.505 119 L N 0.098 121.303 121.223 -0.029 0.000 2.545 119 L HA 0.399 4.739 4.340 -0.000 0.000 0.258 119 L C -1.903 174.940 176.870 -0.045 0.000 0.942 119 L CA -0.558 54.257 54.840 -0.042 0.000 0.855 119 L CB 2.202 44.230 42.059 -0.052 0.000 1.374 119 L HN -0.252 nan 8.230 nan 0.000 0.411 120 I N 4.982 125.519 120.570 -0.055 0.000 2.465 120 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 120 I C -0.718 175.344 176.117 -0.092 0.000 1.014 120 I CA -0.497 60.769 61.300 -0.058 0.000 1.093 120 I CB 1.920 39.890 38.000 -0.051 0.000 1.267 120 I HN 0.420 nan 8.210 nan 0.000 0.431 121 I N 5.554 126.057 120.570 -0.111 0.000 2.355 121 I HA 0.628 4.798 4.170 -0.000 0.000 0.288 121 I C 0.063 176.118 176.117 -0.103 0.000 0.999 121 I CA -0.350 60.803 61.300 -0.246 0.000 1.163 121 I CB 1.483 39.208 38.000 -0.459 0.000 1.316 121 I HN 0.596 nan 8.210 nan 0.000 0.454 122 A N 5.125 127.924 122.820 -0.035 0.000 2.354 122 A HA 0.465 4.785 4.320 -0.000 0.000 0.321 122 A C -0.856 176.993 177.584 0.441 0.000 1.125 122 A CA -0.631 51.547 52.037 0.235 0.000 0.799 122 A CB 1.406 20.477 19.000 0.118 0.000 1.293 122 A HN 0.696 nan 8.150 nan 0.000 0.452 123 D N 0.843 121.644 120.400 0.668 0.000 2.277 123 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 123 D C 1.288 177.685 176.300 0.162 0.000 1.134 123 D CA 0.547 54.762 54.000 0.359 0.000 0.863 123 D CB 1.296 42.111 40.800 0.027 0.000 1.143 123 D HN 0.489 nan 8.370 nan 0.000 0.458 124 S N 1.952 117.744 115.700 0.153 0.000 2.474 124 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 124 S C 1.721 176.352 174.600 0.051 0.000 0.997 124 S CA 0.820 59.076 58.200 0.092 0.000 0.949 124 S CB 0.237 63.491 63.200 0.090 0.000 0.766 124 S HN 0.353 nan 8.310 nan 0.000 0.517 125 S N 1.516 117.239 115.700 0.037 0.000 2.452 125 S HA 0.173 4.643 4.470 -0.000 0.000 0.225 125 S C 2.034 176.566 174.600 -0.113 0.000 1.057 125 S CA -0.113 58.101 58.200 0.024 0.000 0.949 125 S CB -0.203 63.099 63.200 0.169 0.000 0.836 125 S HN 0.552 nan 8.310 nan 0.000 0.518 126 R N -0.396 119.909 120.500 -0.324 0.000 2.115 126 R HA 0.068 4.408 4.340 -0.000 0.000 0.226 126 R C 0.815 176.850 176.300 -0.441 0.000 1.100 126 R CA 1.299 57.045 56.100 -0.590 0.000 0.980 126 R CB -0.241 29.397 30.300 -1.104 0.000 0.875 126 R HN 0.589 nan 8.270 nan 0.000 0.445 127 H N -0.684 118.369 119.070 -0.029 0.000 2.512 127 H HA 0.238 4.794 4.556 -0.000 0.000 0.276 127 H C 0.923 176.248 175.328 -0.004 0.000 1.126 127 H CA -0.360 55.679 56.048 -0.015 0.000 1.060 127 H CB 0.670 30.435 29.762 0.005 0.000 1.646 127 H HN 0.006 nan 8.280 nan 0.000 0.571 128 K N 0.521 120.959 120.400 0.062 0.000 2.057 128 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 128 K C 2.304 178.929 176.600 0.041 0.000 1.049 128 K CA 1.298 57.612 56.287 0.045 0.000 0.931 128 K CB -0.090 32.423 32.500 0.022 0.000 0.714 128 K HN 0.360 nan 8.250 nan 0.000 0.440 129 G N 2.122 110.944 108.800 0.037 0.000 2.422 129 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 129 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 129 G C 1.497 176.416 174.900 0.031 0.000 1.140 129 G CA 0.797 45.913 45.100 0.028 0.000 0.775 129 G HN 0.440 nan 8.290 nan 0.000 0.545 130 I N -2.076 118.522 120.570 0.047 0.000 3.684 130 I HA 0.173 4.342 4.170 -0.000 0.000 0.304 130 I C 1.813 177.941 176.117 0.019 0.000 1.278 130 I CA 0.193 61.510 61.300 0.028 0.000 1.272 130 I CB -0.200 37.809 38.000 0.016 0.000 1.029 130 I HN 0.033 nan 8.210 nan 0.000 0.458 131 N N 2.918 121.637 118.700 0.032 0.000 2.104 131 N HA -0.291 4.449 4.740 -0.000 0.000 0.190 131 N C 1.911 177.425 175.510 0.007 0.000 1.024 131 N CA 1.789 54.852 53.050 0.022 0.000 0.853 131 N CB -0.019 38.486 38.487 0.029 0.000 1.008 131 N HN 0.521 nan 8.380 nan 0.000 0.424 132 K N 0.884 121.288 120.400 0.007 0.000 2.032 132 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 132 K C 1.735 178.333 176.600 -0.003 0.000 1.048 132 K CA 1.564 57.852 56.287 0.001 0.000 0.927 132 K CB -0.004 32.497 32.500 0.002 0.000 0.712 132 K HN 0.263 nan 8.250 nan 0.000 0.441 133 E N 0.640 120.839 120.200 -0.003 0.000 2.072 133 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 133 E C 2.107 178.699 176.600 -0.013 0.000 0.985 133 E CA 1.201 57.596 56.400 -0.007 0.000 0.801 133 E CB -0.060 29.636 29.700 -0.007 0.000 0.750 133 E HN 0.284 nan 8.360 nan 0.000 0.452 134 L N 0.851 122.064 121.223 -0.017 0.000 2.046 134 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 134 L C 1.893 178.751 176.870 -0.021 0.000 1.077 134 L CA 1.213 56.038 54.840 -0.025 0.000 0.747 134 L CB -0.411 41.628 42.059 -0.034 0.000 0.896 134 L HN 0.136 nan 8.230 nan 0.000 0.432 135 N N -0.481 118.210 118.700 -0.015 0.000 2.289 135 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 135 N C 1.618 177.120 175.510 -0.013 0.000 1.016 135 N CA 0.652 53.694 53.050 -0.015 0.000 0.872 135 N CB 0.095 38.575 38.487 -0.011 0.000 0.973 135 N HN 0.142 nan 8.380 nan 0.000 0.433 136 K N 0.413 120.806 120.400 -0.012 0.000 2.217 136 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 136 K C 1.640 178.233 176.600 -0.011 0.000 1.051 136 K CA 0.665 56.946 56.287 -0.010 0.000 0.952 136 K CB -0.066 32.429 32.500 -0.008 0.000 0.736 136 K HN 0.360 nan 8.250 nan 0.000 0.453 137 I N 0.197 120.759 120.570 -0.014 0.000 2.339 137 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 137 I C 0.890 176.997 176.117 -0.015 0.000 1.096 137 I CA 0.380 61.672 61.300 -0.014 0.000 1.408 137 I CB 0.116 38.106 38.000 -0.017 0.000 1.092 137 I HN -0.043 nan 8.210 nan 0.000 0.423 138 A N -0.516 122.292 122.820 -0.019 0.000 2.601 138 A HA 0.573 4.893 4.320 -0.000 0.000 0.291 138 A C -2.733 174.836 177.584 -0.025 0.000 1.075 138 A CA -1.059 50.966 52.037 -0.021 0.000 0.671 138 A CB 0.291 19.277 19.000 -0.023 0.000 1.277 138 A HN -0.203 nan 8.150 nan 0.000 0.417 139 P HA 0.190 nan 4.420 nan 0.000 0.261 139 P C -0.460 176.816 177.300 -0.040 0.000 1.173 139 P CA 0.961 64.042 63.100 -0.032 0.000 0.760 139 P CB 0.390 32.071 31.700 -0.033 0.000 0.783 140 T N 4.378 118.908 114.554 -0.041 0.000 2.840 140 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 140 T C -0.187 174.479 174.700 -0.057 0.000 0.991 140 T CA -0.514 61.557 62.100 -0.049 0.000 0.964 140 T CB 0.455 69.302 68.868 -0.035 0.000 0.954 140 T HN 0.128 nan 8.240 nan 0.000 0.438 141 L N 2.457 123.627 121.223 -0.088 0.000 2.292 141 L HA 0.585 4.925 4.340 -0.000 0.000 0.284 141 L C 0.540 177.350 176.870 -0.100 0.000 1.065 141 L CA -0.580 54.196 54.840 -0.106 0.000 0.806 141 L CB 1.523 43.485 42.059 -0.163 0.000 1.175 141 L HN 0.539 nan 8.230 nan 0.000 0.431 142 S N 4.962 120.630 115.700 -0.054 0.000 2.520 142 S HA 0.689 5.159 4.470 -0.000 0.000 0.324 142 S C -0.685 173.921 174.600 0.010 0.000 1.069 142 S CA -0.539 57.661 58.200 0.000 0.000 1.121 142 S CB 0.072 63.287 63.200 0.026 0.000 0.971 142 S HN 0.433 nan 8.310 nan 0.000 0.463 143 L N 3.786 125.036 121.223 0.045 0.000 2.333 143 L HA 0.580 4.920 4.340 -0.000 0.000 0.263 143 L C -0.148 176.884 176.870 0.269 0.000 1.014 143 L CA -1.154 53.743 54.840 0.095 0.000 0.820 143 L CB 1.992 44.030 42.059 -0.036 0.000 1.352 143 L HN 0.423 nan 8.230 nan 0.000 0.421 144 K N 0.407 120.935 120.400 0.215 0.000 2.350 144 K HA 0.246 4.566 4.320 -0.000 0.000 0.279 144 K C 0.178 176.923 176.600 0.242 0.000 1.027 144 K CA 0.033 56.442 56.287 0.203 0.000 0.969 144 K CB 1.387 33.968 32.500 0.135 0.000 0.954 144 K HN 0.630 nan 8.250 nan 0.000 0.474 145 S N 2.233 118.014 115.700 0.136 0.000 4.736 145 S HA -0.016 4.454 4.470 -0.000 0.000 0.170 145 S C 1.152 175.764 174.600 0.020 0.000 1.074 145 S CA -0.425 57.767 58.200 -0.014 0.000 1.250 145 S CB -0.665 62.324 63.200 -0.353 0.000 1.772 145 S HN 0.615 nan 8.310 nan 0.000 0.633 146 F N 4.012 123.882 119.950 -0.134 0.000 2.120 146 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 146 F C 1.457 177.228 175.800 -0.048 0.000 1.095 146 F CA 2.560 60.490 58.000 -0.115 0.000 1.249 146 F CB -0.113 38.798 39.000 -0.149 0.000 0.995 146 F HN 0.500 nan 8.300 nan 0.000 0.480 147 D N -0.675 119.726 120.400 0.002 0.000 2.388 147 D HA 0.197 4.837 4.640 -0.000 0.000 0.221 147 D C 0.655 176.957 176.300 0.004 0.000 1.133 147 D CA 0.165 54.113 54.000 -0.086 0.000 0.831 147 D CB -0.657 40.136 40.800 -0.012 0.000 0.962 147 D HN 0.216 nan 8.370 nan 0.000 0.502 148 G N 0.527 109.359 108.800 0.053 0.000 2.367 148 G HA2 0.443 4.403 3.960 -0.000 0.000 0.314 148 G HA3 0.443 4.403 3.960 -0.000 0.000 0.314 148 G C -0.087 174.931 174.900 0.196 0.000 1.130 148 G CA -0.598 44.570 45.100 0.114 0.000 0.864 148 G HN 0.197 nan 8.290 nan 0.000 0.486 149 D N -0.046 120.469 120.400 0.192 0.000 2.376 149 D HA 0.016 4.656 4.640 -0.000 0.000 0.268 149 D C 1.259 177.689 176.300 0.215 0.000 1.252 149 D CA -0.613 53.525 54.000 0.229 0.000 1.041 149 D CB 0.204 41.106 40.800 0.170 0.000 1.109 149 D HN 0.306 nan 8.370 nan 0.000 0.552 150 Y N 0.045 120.242 120.300 -0.171 0.000 2.145 150 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 150 Y C 2.079 177.956 175.900 -0.038 0.000 1.145 150 Y CA 1.931 59.801 58.100 -0.385 0.000 1.148 150 Y CB -0.071 38.116 38.460 -0.455 0.000 0.981 150 Y HN 0.258 nan 8.280 nan 0.000 0.507 151 K N -0.210 120.167 120.400 -0.038 0.000 2.097 151 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 151 K C 2.093 178.672 176.600 -0.034 0.000 1.050 151 K CA 1.695 57.937 56.287 -0.075 0.000 0.938 151 K CB -0.182 32.346 32.500 0.046 0.000 0.718 151 K HN 0.494 nan 8.250 nan 0.000 0.442 152 Q N 0.393 120.213 119.800 0.033 0.000 2.167 152 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 152 Q C 1.813 177.860 176.000 0.080 0.000 0.970 152 Q CA 0.891 56.732 55.803 0.063 0.000 0.855 152 Q CB -0.000 28.791 28.738 0.088 0.000 0.911 152 Q HN 0.324 nan 8.270 nan 0.000 0.438 153 N N 0.497 119.253 118.700 0.092 0.000 2.188 153 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 153 N C 1.740 177.286 175.510 0.060 0.000 1.018 153 N CA 0.891 54.012 53.050 0.118 0.000 0.858 153 N CB 0.069 38.684 38.487 0.213 0.000 0.989 153 N HN 0.206 nan 8.380 nan 0.000 0.426 154 I N 2.202 122.725 120.570 -0.079 0.000 2.163 154 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 154 I C 1.731 177.895 176.117 0.079 0.000 1.085 154 I CA 1.200 62.453 61.300 -0.078 0.000 1.347 154 I CB -1.335 36.535 38.000 -0.217 0.000 1.044 154 I HN 0.111 nan 8.210 nan 0.000 0.408 155 N N 0.878 119.610 118.700 0.053 0.000 2.149 155 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 155 N C 2.026 177.588 175.510 0.087 0.000 1.019 155 N CA 1.424 54.516 53.050 0.070 0.000 0.857 155 N CB -0.428 38.089 38.487 0.050 0.000 0.997 155 N HN 0.248 nan 8.380 nan 0.000 0.426 156 S N 0.566 116.336 115.700 0.117 0.000 2.368 156 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 156 S C 1.664 176.332 174.600 0.114 0.000 1.030 156 S CA 0.596 58.872 58.200 0.127 0.000 0.999 156 S CB -0.403 62.940 63.200 0.239 0.000 0.844 156 S HN 0.411 nan 8.310 nan 0.000 0.459 157 F N 2.568 122.539 119.950 0.035 0.000 2.095 157 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 157 F C 1.994 177.789 175.800 -0.009 0.000 1.104 157 F CA 1.531 59.537 58.000 0.011 0.000 1.232 157 F CB -0.266 38.721 39.000 -0.022 0.000 0.987 157 F HN 0.039 nan 8.300 nan 0.000 0.475 158 K N -0.478 119.941 120.400 0.032 0.000 2.057 158 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 158 K C 1.969 178.489 176.600 -0.134 0.000 1.049 158 K CA 1.984 58.234 56.287 -0.062 0.000 0.931 158 K CB -0.621 31.909 32.500 0.050 0.000 0.714 158 K HN 0.271 nan 8.250 nan 0.000 0.440 159 T N 1.734 116.235 114.554 -0.089 0.000 2.746 159 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 159 T C 1.918 176.528 174.700 -0.151 0.000 1.039 159 T CA 1.094 63.136 62.100 -0.096 0.000 1.142 159 T CB -0.194 68.635 68.868 -0.066 0.000 0.866 159 T HN 0.132 nan 8.240 nan 0.000 0.444 160 I N 1.437 121.886 120.570 -0.201 0.000 2.163 160 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 160 I C 2.951 178.910 176.117 -0.263 0.000 1.085 160 I CA 1.185 62.346 61.300 -0.232 0.000 1.347 160 I CB -0.534 37.325 38.000 -0.235 0.000 1.044 160 I HN 0.195 nan 8.210 nan 0.000 0.408 161 A N 0.668 123.253 122.820 -0.392 0.000 1.908 161 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 161 A C 2.403 179.877 177.584 -0.184 0.000 1.181 161 A CA 2.090 53.926 52.037 -0.336 0.000 0.627 161 A CB -0.576 18.163 19.000 -0.435 0.000 0.818 161 A HN 0.367 nan 8.150 nan 0.000 0.445 162 K N -0.449 119.859 120.400 -0.152 0.000 2.026 162 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 162 K C 2.152 178.700 176.600 -0.087 0.000 1.048 162 K CA 1.163 57.393 56.287 -0.096 0.000 0.929 162 K CB -0.343 32.113 32.500 -0.075 0.000 0.713 162 K HN 0.363 nan 8.250 nan 0.000 0.439 163 A N 0.984 123.744 122.820 -0.100 0.000 1.978 163 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 163 A C 1.772 179.308 177.584 -0.078 0.000 1.170 163 A CA 1.238 53.223 52.037 -0.087 0.000 0.636 163 A CB -0.375 18.564 19.000 -0.102 0.000 0.810 163 A HN 0.351 nan 8.150 nan 0.000 0.448 164 L N -1.166 120.004 121.223 -0.089 0.000 2.653 164 L HA 0.123 4.463 4.340 -0.000 0.000 0.231 164 L C 0.671 177.506 176.870 -0.058 0.000 1.153 164 L CA 0.158 54.954 54.840 -0.073 0.000 0.933 164 L CB -0.416 41.594 42.059 -0.082 0.000 1.175 164 L HN 0.524 nan 8.230 nan 0.000 0.473 165 N N 1.900 120.566 118.700 -0.056 0.000 2.740 165 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 165 N C 0.072 175.557 175.510 -0.041 0.000 1.062 165 N CA 0.888 53.912 53.050 -0.042 0.000 0.704 165 N CB -0.760 37.708 38.487 -0.031 0.000 0.968 165 N HN 0.370 nan 8.380 nan 0.000 0.547 166 K N -0.261 120.104 120.400 -0.057 0.000 2.934 166 K HA 0.123 4.443 4.320 -0.000 0.000 0.210 166 K C 0.841 177.408 176.600 -0.054 0.000 1.122 166 K CA -0.187 56.069 56.287 -0.051 0.000 1.033 166 K CB 0.517 32.980 32.500 -0.061 0.000 0.779 166 K HN 0.343 nan 8.250 nan 0.000 0.459 167 E N 2.043 122.216 120.200 -0.045 0.000 2.051 167 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 167 E C 1.846 178.445 176.600 -0.003 0.000 0.991 167 E CA 1.434 57.813 56.400 -0.035 0.000 0.799 167 E CB 0.291 29.975 29.700 -0.026 0.000 0.748 167 E HN 0.194 nan 8.360 nan 0.000 0.449 168 K N 0.247 120.649 120.400 0.004 0.000 2.057 168 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 168 K C 1.909 178.530 176.600 0.035 0.000 1.049 168 K CA 1.751 58.050 56.287 0.019 0.000 0.931 168 K CB 0.043 32.551 32.500 0.014 0.000 0.714 168 K HN 0.022 nan 8.250 nan 0.000 0.440 169 E N -0.229 119.989 120.200 0.031 0.000 2.077 169 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 169 E C 1.889 178.551 176.600 0.102 0.000 0.989 169 E CA 1.419 57.850 56.400 0.052 0.000 0.800 169 E CB -0.399 29.323 29.700 0.037 0.000 0.746 169 E HN 0.546 nan 8.360 nan 0.000 0.452 170 G N 0.557 109.412 108.800 0.092 0.000 2.408 170 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 170 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 170 G C 1.312 176.366 174.900 0.257 0.000 1.150 170 G CA 0.656 45.889 45.100 0.221 0.000 0.776 170 G HN 0.226 nan 8.290 nan 0.000 0.542 171 E N 0.379 120.661 120.200 0.136 0.000 2.077 171 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 171 E C 2.531 179.190 176.600 0.097 0.000 0.989 171 E CA 0.931 57.396 56.400 0.108 0.000 0.800 171 E CB -0.054 29.686 29.700 0.066 0.000 0.746 171 E HN 0.358 nan 8.360 nan 0.000 0.452 172 K N 0.445 120.897 120.400 0.086 0.000 2.057 172 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 172 K C 2.258 178.905 176.600 0.077 0.000 1.050 172 K CA 0.982 57.310 56.287 0.070 0.000 0.935 172 K CB -0.092 32.442 32.500 0.057 0.000 0.715 172 K HN -0.112 nan 8.250 nan 0.000 0.439 173 R N 1.645 122.208 120.500 0.105 0.000 2.081 173 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 173 R C 1.982 178.307 176.300 0.041 0.000 1.131 173 R CA 1.268 57.417 56.100 0.081 0.000 0.960 173 R CB -0.540 29.839 30.300 0.132 0.000 0.856 173 R HN 0.133 nan 8.270 nan 0.000 0.436 174 L N -0.265 120.992 121.223 0.056 0.000 2.141 174 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 174 L C 2.419 179.346 176.870 0.094 0.000 1.094 174 L CA 1.104 55.969 54.840 0.041 0.000 0.763 174 L CB -0.571 41.528 42.059 0.065 0.000 0.908 174 L HN 0.338 nan 8.230 nan 0.000 0.437 175 A N -0.168 122.698 122.820 0.077 0.000 1.898 175 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 175 A C 2.275 179.889 177.584 0.050 0.000 1.181 175 A CA 1.742 53.815 52.037 0.059 0.000 0.620 175 A CB -0.444 18.584 19.000 0.046 0.000 0.819 175 A HN 0.463 nan 8.150 nan 0.000 0.442 176 E N -0.953 119.279 120.200 0.054 0.000 2.051 176 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 176 E C 1.901 178.532 176.600 0.052 0.000 0.991 176 E CA 1.548 57.972 56.400 0.040 0.000 0.799 176 E CB -0.311 29.414 29.700 0.042 0.000 0.748 176 E HN 0.796 nan 8.360 nan 0.000 0.449 177 H N 0.867 119.927 119.070 -0.016 0.000 2.319 177 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 177 H C 1.647 176.995 175.328 0.033 0.000 1.092 177 H CA 2.392 58.439 56.048 -0.002 0.000 1.302 177 H CB -0.143 29.594 29.762 -0.042 0.000 1.373 177 H HN 0.201 nan 8.280 nan 0.000 0.497 178 D N 0.033 120.437 120.400 0.007 0.000 2.144 178 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 178 D C 2.123 178.382 176.300 -0.070 0.000 0.984 178 D CA 1.109 55.089 54.000 -0.034 0.000 0.834 178 D CB -0.228 40.607 40.800 0.057 0.000 0.955 178 D HN 0.434 nan 8.370 nan 0.000 0.465 179 K N 0.147 120.515 120.400 -0.054 0.000 2.057 179 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 179 K C 2.057 178.579 176.600 -0.131 0.000 1.050 179 K CA 0.576 56.820 56.287 -0.071 0.000 0.935 179 K CB -0.117 32.353 32.500 -0.050 0.000 0.715 179 K HN -0.010 nan 8.250 nan 0.000 0.439 180 L N 1.281 122.404 121.223 -0.166 0.000 2.056 180 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 180 L C 1.942 178.631 176.870 -0.302 0.000 1.078 180 L CA 1.388 56.053 54.840 -0.292 0.000 0.749 180 L CB -0.367 41.549 42.059 -0.238 0.000 0.901 180 L HN 0.203 nan 8.230 nan 0.000 0.433 181 I N 0.052 120.512 120.570 -0.184 0.000 2.208 181 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 181 I C 2.338 178.432 176.117 -0.038 0.000 1.097 181 I CA 1.602 62.876 61.300 -0.043 0.000 1.363 181 I CB -1.646 36.300 38.000 -0.089 0.000 1.051 181 I HN 0.455 nan 8.210 nan 0.000 0.413 182 N N 1.173 119.826 118.700 -0.079 0.000 2.120 182 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 182 N C 1.890 177.359 175.510 -0.068 0.000 1.024 182 N CA 1.447 54.458 53.050 -0.064 0.000 0.852 182 N CB -0.093 38.359 38.487 -0.058 0.000 1.003 182 N HN 0.260 nan 8.380 nan 0.000 0.424 183 K N -1.097 119.230 120.400 -0.122 0.000 2.026 183 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 183 K C 1.496 178.057 176.600 -0.065 0.000 1.048 183 K CA 1.279 57.484 56.287 -0.137 0.000 0.929 183 K CB -0.234 32.122 32.500 -0.240 0.000 0.713 183 K HN 0.210 nan 8.250 nan 0.000 0.439 184 Y N 1.395 121.674 120.300 -0.036 0.000 2.181 184 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 184 Y C 2.355 178.230 175.900 -0.041 0.000 1.146 184 Y CA 1.341 59.426 58.100 -0.026 0.000 1.164 184 Y CB -0.566 37.891 38.460 -0.005 0.000 0.982 184 Y HN 0.111 nan 8.280 nan 0.000 0.515 185 K N 0.299 120.753 120.400 0.091 0.000 2.044 185 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 185 K C 1.313 177.895 176.600 -0.029 0.000 1.049 185 K CA 2.166 58.448 56.287 -0.007 0.000 0.927 185 K CB -0.208 32.256 32.500 -0.060 0.000 0.713 185 K HN 0.186 nan 8.250 nan 0.000 0.443 186 D N 0.455 120.842 120.400 -0.023 0.000 2.312 186 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 186 D C 1.441 177.727 176.300 -0.024 0.000 0.964 186 D CA 0.768 54.747 54.000 -0.034 0.000 0.877 186 D CB 0.147 40.926 40.800 -0.035 0.000 0.924 186 D HN 0.301 nan 8.370 nan 0.000 0.515 187 E N -0.041 120.163 120.200 0.007 0.000 2.447 187 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 187 E C 0.664 177.248 176.600 -0.027 0.000 1.028 187 E CA -0.116 56.289 56.400 0.008 0.000 0.876 187 E CB 0.788 30.525 29.700 0.062 0.000 0.885 187 E HN 0.354 nan 8.360 nan 0.000 0.500 188 I N 2.387 122.938 120.570 -0.031 0.000 2.494 188 I HA -0.023 4.147 4.170 -0.000 0.000 0.289 188 I C 1.493 177.533 176.117 -0.129 0.000 1.106 188 I CA 0.266 61.517 61.300 -0.082 0.000 1.369 188 I CB 0.559 38.571 38.000 0.020 0.000 1.410 188 I HN -0.251 nan 8.210 nan 0.000 0.523 189 K N 4.962 125.228 120.400 -0.223 0.000 2.418 189 K HA 0.081 4.401 4.320 -0.000 0.000 0.195 189 K C 0.117 176.681 176.600 -0.061 0.000 1.035 189 K CA 0.245 56.441 56.287 -0.151 0.000 1.003 189 K CB 0.056 32.461 32.500 -0.158 0.000 0.793 189 K HN 0.283 nan 8.250 nan 0.000 0.494 190 F N 2.496 122.455 119.950 0.014 0.000 2.602 190 F HA -0.075 4.452 4.527 -0.000 0.000 0.367 190 F C 1.078 176.855 175.800 -0.038 0.000 1.126 190 F CA -0.854 57.165 58.000 0.032 0.000 1.321 190 F CB -0.056 39.041 39.000 0.160 0.000 1.094 190 F HN -0.030 nan 8.300 nan 0.000 0.594 191 D N 3.119 123.635 120.400 0.194 0.000 2.382 191 D HA -0.012 4.628 4.640 -0.000 0.000 0.259 191 D C 1.092 177.410 176.300 0.030 0.000 1.224 191 D CA -0.068 53.973 54.000 0.067 0.000 0.894 191 D CB 0.598 41.433 40.800 0.057 0.000 1.127 191 D HN 0.278 nan 8.370 nan 0.000 0.487 192 R N 3.389 123.855 120.500 -0.056 0.000 2.316 192 R HA -0.015 4.325 4.340 -0.000 0.000 0.202 192 R C 0.722 177.008 176.300 -0.023 0.000 1.029 192 R CA 0.205 56.240 56.100 -0.108 0.000 1.018 192 R CB -0.308 29.867 30.300 -0.207 0.000 0.888 192 R HN 0.491 nan 8.270 nan 0.000 0.471 193 N N 1.205 119.900 118.700 -0.008 0.000 2.494 193 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 193 N C 0.015 175.531 175.510 0.011 0.000 1.076 193 N CA 0.425 53.476 53.050 0.001 0.000 0.908 193 N CB 0.149 38.635 38.487 -0.003 0.000 0.967 193 N HN 0.353 nan 8.380 nan 0.000 0.449 194 Q N 1.289 121.102 119.800 0.022 0.000 2.369 194 Q HA 0.157 4.497 4.340 -0.000 0.000 0.247 194 Q C -0.330 175.688 176.000 0.030 0.000 1.083 194 Q CA 0.118 55.926 55.803 0.009 0.000 0.905 194 Q CB 0.705 29.438 28.738 -0.008 0.000 1.305 194 Q HN 0.056 nan 8.270 nan 0.000 0.465 195 K N 1.192 121.599 120.400 0.012 0.000 2.382 195 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 195 K C -0.501 176.092 176.600 -0.012 0.000 1.009 195 K CA -0.215 56.084 56.287 0.021 0.000 0.970 195 K CB 1.071 33.576 32.500 0.009 0.000 0.934 195 K HN 0.250 nan 8.250 nan 0.000 0.479 196 V N 4.645 124.553 119.914 -0.011 0.000 2.513 196 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 196 V C -1.404 174.643 176.094 -0.078 0.000 1.035 196 V CA -0.993 61.257 62.300 -0.084 0.000 0.889 196 V CB 1.517 33.238 31.823 -0.170 0.000 0.988 196 V HN 0.547 nan 8.190 nan 0.000 0.440 197 L N 9.976 131.139 121.223 -0.100 0.000 2.294 197 L HA 0.735 5.075 4.340 -0.000 0.000 0.283 197 L C -2.479 174.324 176.870 -0.112 0.000 1.015 197 L CA -1.544 53.249 54.840 -0.078 0.000 0.831 197 L CB 1.925 43.947 42.059 -0.061 0.000 1.217 197 L HN 0.517 nan 8.230 nan 0.000 0.420 198 P HA 0.630 nan 4.420 nan 0.000 0.294 198 P C -1.497 175.700 177.300 -0.172 0.000 1.294 198 P CA -0.398 62.607 63.100 -0.159 0.000 0.827 198 P CB 1.936 33.574 31.700 -0.103 0.000 0.992 199 A N 2.381 125.046 122.820 -0.258 0.000 2.610 199 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 199 A C -0.607 176.799 177.584 -0.296 0.000 1.086 199 A CA -0.581 51.323 52.037 -0.222 0.000 0.677 199 A CB 1.232 20.182 19.000 -0.084 0.000 1.278 199 A HN 0.397 nan 8.150 nan 0.000 0.414 200 V N -1.192 118.584 119.914 -0.229 0.000 3.093 200 V HA 0.880 5.000 4.120 -0.000 0.000 0.320 200 V C -0.058 175.954 176.094 -0.136 0.000 1.093 200 V CA -0.805 61.375 62.300 -0.201 0.000 1.016 200 V CB 1.423 33.152 31.823 -0.156 0.000 1.096 200 V HN 0.883 nan 8.190 nan 0.000 0.452 201 V N 1.959 121.785 119.914 -0.146 0.000 2.465 201 V HA 0.829 4.949 4.120 -0.000 0.000 0.279 201 V C 0.470 176.540 176.094 -0.040 0.000 1.045 201 V CA 0.578 62.825 62.300 -0.088 0.000 0.938 201 V CB 0.489 32.241 31.823 -0.119 0.000 0.986 201 V HN 1.522 nan 8.190 nan 0.000 0.467 202 A N 4.343 127.158 122.820 -0.009 0.000 2.555 202 A HA 0.683 5.003 4.320 -0.000 0.000 0.297 202 A C -0.060 177.532 177.584 0.013 0.000 1.060 202 A CA -0.411 51.630 52.037 0.005 0.000 0.710 202 A CB 0.995 20.005 19.000 0.016 0.000 1.282 202 A HN 1.115 nan 8.150 nan 0.000 0.399 203 K N 1.292 121.700 120.400 0.014 0.000 3.419 203 K HA -0.050 4.270 4.320 -0.000 0.000 0.272 203 K C 0.770 177.376 176.600 0.010 0.000 0.973 203 K CA 1.629 57.925 56.287 0.015 0.000 0.749 203 K CB -1.905 30.610 32.500 0.026 0.000 1.403 203 K HN 2.677 nan 8.250 nan 0.000 0.456 204 A N -1.967 120.852 122.820 -0.002 0.000 3.420 204 A HA -0.222 4.098 4.320 -0.000 0.000 0.269 204 A C 0.988 178.567 177.584 -0.009 0.000 1.122 204 A CA 2.330 54.358 52.037 -0.015 0.000 1.023 204 A CB -1.949 17.045 19.000 -0.010 0.000 1.099 204 A HN 1.531 nan 8.150 nan 0.000 0.860 205 G N -2.361 106.444 108.800 0.009 0.000 3.183 205 G HA2 0.650 4.609 3.960 -0.000 0.000 0.247 205 G HA3 0.650 4.609 3.960 -0.000 0.000 0.247 205 G C -0.734 174.193 174.900 0.045 0.000 1.211 205 G CA -0.394 44.725 45.100 0.032 0.000 0.835 205 G HN 0.713 nan 8.290 nan 0.000 0.604 206 L N 0.294 121.553 121.223 0.060 0.000 2.346 206 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 206 L C -1.132 175.756 176.870 0.029 0.000 1.006 206 L CA -0.817 54.053 54.840 0.050 0.000 0.817 206 L CB 2.189 44.303 42.059 0.091 0.000 1.272 206 L HN 0.312 nan 8.230 nan 0.000 0.421 207 L N 3.491 124.721 121.223 0.012 0.000 2.272 207 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 207 L C 0.198 177.084 176.870 0.028 0.000 1.045 207 L CA -0.022 54.835 54.840 0.028 0.000 0.842 207 L CB 0.804 42.876 42.059 0.021 0.000 1.224 207 L HN 0.649 nan 8.230 nan 0.000 0.430 208 A N 4.277 127.137 122.820 0.067 0.000 2.327 208 A HA 0.381 4.701 4.320 -0.000 0.000 0.283 208 A C -0.413 177.263 177.584 0.154 0.000 1.127 208 A CA -0.359 51.727 52.037 0.083 0.000 0.810 208 A CB 0.066 19.097 19.000 0.052 0.000 1.066 208 A HN 0.782 nan 8.150 nan 0.000 0.492 209 H N 2.770 121.788 119.070 -0.086 0.000 2.705 209 H HA 0.225 4.781 4.556 -0.000 0.000 0.291 209 H C -2.181 173.109 175.328 -0.064 0.000 1.085 209 H CA -1.543 54.494 56.048 -0.019 0.000 1.357 209 H CB 0.794 30.522 29.762 -0.056 0.000 1.419 209 H HN 0.505 nan 8.280 nan 0.000 0.462 210 P HA -0.052 nan 4.420 nan 0.000 0.286 210 P C 0.781 177.888 177.300 -0.321 0.000 1.293 210 P CA -0.461 62.456 63.100 -0.304 0.000 0.770 210 P CB 0.759 32.068 31.700 -0.652 0.000 1.206 211 N N -0.325 118.224 118.700 -0.251 0.000 2.453 211 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 211 N C 1.020 176.532 175.510 0.003 0.000 1.041 211 N CA 1.405 54.418 53.050 -0.060 0.000 0.900 211 N CB -1.257 37.251 38.487 0.035 0.000 0.961 211 N HN 0.532 nan 8.380 nan 0.000 0.443 212 Y N -1.143 119.203 120.300 0.078 0.000 2.458 212 Y HA 0.482 5.032 4.550 -0.000 0.000 0.256 212 Y C 0.716 176.666 175.900 0.083 0.000 1.159 212 Y CA -1.020 57.121 58.100 0.068 0.000 1.261 212 Y CB -0.885 37.600 38.460 0.043 0.000 1.119 212 Y HN 0.103 nan 8.280 nan 0.000 0.524 213 S N -0.678 115.014 115.700 -0.014 0.000 2.608 213 S HA -0.028 4.442 4.470 -0.000 0.000 0.261 213 S C 1.020 175.750 174.600 0.216 0.000 1.314 213 S CA -0.328 57.946 58.200 0.123 0.000 0.992 213 S CB 0.322 63.598 63.200 0.126 0.000 0.935 213 S HN 0.465 nan 8.310 nan 0.000 0.564 214 Y N 1.527 121.925 120.300 0.165 0.000 2.081 214 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 214 Y C 2.397 178.426 175.900 0.216 0.000 1.163 214 Y CA 2.743 60.959 58.100 0.193 0.000 1.135 214 Y CB -0.744 37.806 38.460 0.150 0.000 0.970 214 Y HN 0.551 nan 8.280 nan 0.000 0.498 215 V N -1.419 118.766 119.914 0.452 0.000 2.453 215 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 215 V C 2.289 178.511 176.094 0.213 0.000 1.048 215 V CA 1.909 64.426 62.300 0.362 0.000 1.049 215 V CB -1.687 30.349 31.823 0.355 0.000 0.672 215 V HN 0.456 nan 8.190 nan 0.000 0.457 216 G N -0.612 108.288 108.800 0.166 0.000 2.421 216 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 216 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 216 G C 1.607 176.546 174.900 0.065 0.000 1.171 216 G CA 1.069 46.220 45.100 0.084 0.000 0.775 216 G HN 0.615 nan 8.290 nan 0.000 0.543 217 Q N -0.991 118.854 119.800 0.074 0.000 2.079 217 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 217 Q C 2.216 178.208 176.000 -0.014 0.000 0.974 217 Q CA 1.067 56.904 55.803 0.058 0.000 0.840 217 Q CB -0.263 28.536 28.738 0.102 0.000 0.898 217 Q HN 0.421 nan 8.270 nan 0.000 0.430 218 F N 0.974 120.761 119.950 -0.272 0.000 2.134 218 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 218 F C 1.702 177.368 175.800 -0.224 0.000 1.097 218 F CA 1.314 59.014 58.000 -0.500 0.000 1.264 218 F CB -0.283 38.344 39.000 -0.622 0.000 1.001 218 F HN 0.061 nan 8.300 nan 0.000 0.479 219 L N 0.161 121.307 121.223 -0.129 0.000 2.042 219 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 219 L C 2.528 179.415 176.870 0.029 0.000 1.076 219 L CA 1.764 56.558 54.840 -0.077 0.000 0.749 219 L CB -0.968 41.061 42.059 -0.050 0.000 0.893 219 L HN 0.316 nan 8.230 nan 0.000 0.432 220 N N 0.035 118.732 118.700 -0.005 0.000 2.166 220 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 220 N C 1.668 177.142 175.510 -0.060 0.000 1.019 220 N CA 1.127 54.181 53.050 0.007 0.000 0.856 220 N CB 0.147 38.647 38.487 0.023 0.000 0.993 220 N HN 0.326 nan 8.380 nan 0.000 0.426 221 E N 0.840 120.947 120.200 -0.155 0.000 2.153 221 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 221 E C 1.702 178.164 176.600 -0.230 0.000 0.988 221 E CA 0.498 56.783 56.400 -0.191 0.000 0.811 221 E CB -0.129 29.404 29.700 -0.280 0.000 0.746 221 E HN 0.507 nan 8.360 nan 0.000 0.466 222 L N -0.310 120.742 121.223 -0.286 0.000 2.612 222 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 222 L C 1.266 178.024 176.870 -0.186 0.000 1.140 222 L CA 0.397 55.118 54.840 -0.198 0.000 0.896 222 L CB -0.183 41.803 42.059 -0.122 0.000 1.065 222 L HN 0.202 nan 8.230 nan 0.000 0.447 223 G N -0.558 108.155 108.800 -0.144 0.000 2.157 223 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 223 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 223 G C 0.169 174.934 174.900 -0.225 0.000 0.979 223 G CA -0.362 44.625 45.100 -0.187 0.000 0.650 223 G HN 0.194 nan 8.290 nan 0.000 0.529 224 F N 0.723 120.638 119.950 -0.059 0.000 2.403 224 F HA 0.554 5.081 4.527 0.000 0.000 0.320 224 F C 1.208 176.989 175.800 -0.032 0.000 1.176 224 F CA 0.038 58.017 58.000 -0.036 0.000 1.206 224 F CB 0.760 39.740 39.000 -0.034 0.000 1.235 224 F HN -0.148 nan 8.300 nan 0.000 0.565 225 K N 1.563 122.073 120.400 0.183 0.000 2.367 225 K HA 0.264 4.584 4.320 -0.000 0.000 0.263 225 K C -1.146 175.508 176.600 0.089 0.000 1.000 225 K CA -0.698 55.647 56.287 0.096 0.000 0.891 225 K CB 0.864 33.398 32.500 0.056 0.000 1.117 225 K HN 0.528 nan 8.250 nan 0.000 0.443 226 N N 1.400 120.139 118.700 0.065 0.000 2.468 226 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 226 N C 1.045 176.570 175.510 0.026 0.000 1.199 226 N CA -0.081 52.990 53.050 0.035 0.000 0.928 226 N CB 1.161 39.665 38.487 0.028 0.000 1.059 226 N HN 0.660 nan 8.380 nan 0.000 0.467 227 A N 3.351 126.177 122.820 0.010 0.000 1.940 227 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 227 A C 0.913 178.507 177.584 0.017 0.000 1.176 227 A CA 0.968 53.009 52.037 0.007 0.000 0.631 227 A CB -0.462 18.532 19.000 -0.010 0.000 0.814 227 A HN 0.656 nan 8.150 nan 0.000 0.446 228 L N 2.482 123.715 121.223 0.017 0.000 2.382 228 L HA 0.100 4.440 4.340 -0.000 0.000 0.259 228 L C 0.811 177.705 176.870 0.040 0.000 1.291 228 L CA -0.553 54.303 54.840 0.027 0.000 1.176 228 L CB -0.502 41.565 42.059 0.013 0.000 1.373 228 L HN 0.459 nan 8.230 nan 0.000 0.426 229 S N -1.012 114.716 115.700 0.046 0.000 2.587 229 S HA 0.027 4.497 4.470 -0.000 0.000 0.260 229 S C 0.872 175.518 174.600 0.076 0.000 1.353 229 S CA -0.696 57.538 58.200 0.056 0.000 0.995 229 S CB 1.124 64.352 63.200 0.047 0.000 0.912 229 S HN 0.442 nan 8.310 nan 0.000 0.568 230 D N 0.856 121.306 120.400 0.084 0.000 2.123 230 D HA -0.088 4.551 4.640 -0.000 0.000 0.196 230 D C 1.392 177.738 176.300 0.078 0.000 0.992 230 D CA 1.463 55.520 54.000 0.097 0.000 0.833 230 D CB -0.468 40.380 40.800 0.080 0.000 0.954 230 D HN 0.606 nan 8.370 nan 0.000 0.455 231 D N -0.172 120.265 120.400 0.060 0.000 2.117 231 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 231 D C 2.300 178.636 176.300 0.060 0.000 0.982 231 D CA 0.349 54.381 54.000 0.053 0.000 0.828 231 D CB -0.268 40.557 40.800 0.042 0.000 0.967 231 D HN 0.046 nan 8.370 nan 0.000 0.464 232 V N 0.787 120.738 119.914 0.062 0.000 2.287 232 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 232 V C 2.473 178.617 176.094 0.084 0.000 1.053 232 V CA 1.995 64.336 62.300 0.068 0.000 1.027 232 V CB -0.773 31.085 31.823 0.058 0.000 0.646 232 V HN 0.232 nan 8.190 nan 0.000 0.447 233 T N -0.748 113.860 114.554 0.091 0.000 2.788 233 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 233 T C 1.953 176.717 174.700 0.106 0.000 1.044 233 T CA 1.687 63.854 62.100 0.111 0.000 1.139 233 T CB -0.205 68.750 68.868 0.146 0.000 0.867 233 T HN 0.438 nan 8.240 nan 0.000 0.454 234 K N 0.617 121.071 120.400 0.089 0.000 2.063 234 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 234 K C 2.281 178.919 176.600 0.062 0.000 1.048 234 K CA 1.496 57.823 56.287 0.066 0.000 0.928 234 K CB -0.418 32.113 32.500 0.052 0.000 0.713 234 K HN 0.379 nan 8.250 nan 0.000 0.442 235 G N -0.033 108.811 108.800 0.073 0.000 2.920 235 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 235 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 235 G C 0.963 175.932 174.900 0.116 0.000 1.159 235 G CA 0.023 45.172 45.100 0.082 0.000 0.784 235 G HN 0.222 nan 8.290 nan 0.000 0.535 236 L N -0.105 121.193 121.223 0.126 0.000 2.906 236 L HA 0.211 4.551 4.340 -0.000 0.000 0.255 236 L C 2.164 179.122 176.870 0.146 0.000 1.166 236 L CA -0.095 54.859 54.840 0.189 0.000 0.977 236 L CB 0.670 42.838 42.059 0.181 0.000 1.313 236 L HN 0.029 nan 8.230 nan 0.000 0.549 237 S N 0.845 116.585 115.700 0.067 0.000 2.447 237 S HA -0.149 4.320 4.470 -0.000 0.000 0.233 237 S C 1.896 176.476 174.600 -0.034 0.000 1.006 237 S CA 1.172 59.394 58.200 0.037 0.000 0.957 237 S CB -0.062 63.155 63.200 0.029 0.000 0.773 237 S HN 0.520 nan 8.310 nan 0.000 0.507 238 K N 0.153 120.467 120.400 -0.144 0.000 2.442 238 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 238 K C 0.625 176.989 176.600 -0.394 0.000 1.044 238 K CA 1.266 57.379 56.287 -0.290 0.000 0.948 238 K CB -0.372 31.886 32.500 -0.405 0.000 0.762 238 K HN 0.347 nan 8.250 nan 0.000 0.472 239 Y N 1.400 121.676 120.300 -0.041 0.000 2.457 239 Y HA 0.286 4.836 4.550 -0.000 0.000 0.263 239 Y C 0.366 176.261 175.900 -0.009 0.000 1.164 239 Y CA -0.747 57.325 58.100 -0.047 0.000 1.274 239 Y CB 0.056 38.455 38.460 -0.102 0.000 1.097 239 Y HN -0.099 nan 8.280 nan 0.000 0.523 240 L N 1.540 122.822 121.223 0.098 0.000 2.485 240 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 240 L C 0.106 177.015 176.870 0.065 0.000 1.207 240 L CA 0.638 55.528 54.840 0.083 0.000 0.855 240 L CB 0.433 42.524 42.059 0.054 0.000 1.114 240 L HN 0.068 nan 8.230 nan 0.000 0.485 241 K N 2.972 123.414 120.400 0.069 0.000 2.575 241 K HA 0.397 4.717 4.320 -0.000 0.000 0.236 241 K C 0.537 177.140 176.600 0.005 0.000 0.976 241 K CA 0.035 56.353 56.287 0.051 0.000 0.985 241 K CB 1.529 34.080 32.500 0.085 0.000 1.198 241 K HN 0.832 nan 8.250 nan 0.000 0.464 242 G N 4.267 113.050 108.800 -0.027 0.000 2.629 242 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.313 242 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.313 242 G C -1.286 173.520 174.900 -0.157 0.000 1.217 242 G CA 0.140 45.186 45.100 -0.091 0.000 0.994 242 G HN 0.522 nan 8.290 nan 0.000 0.549 243 P HA 0.248 nan 4.420 nan 0.000 0.249 243 P C -0.394 176.624 177.300 -0.470 0.000 1.229 243 P CA 0.936 63.744 63.100 -0.486 0.000 0.788 243 P CB 0.113 31.289 31.700 -0.873 0.000 1.072 244 Y N -0.740 119.528 120.300 -0.054 0.000 2.602 244 Y HA 0.540 5.090 4.550 -0.000 0.000 0.342 244 Y C -0.023 175.875 175.900 -0.003 0.000 1.029 244 Y CA -1.944 56.109 58.100 -0.079 0.000 1.080 244 Y CB 0.817 39.206 38.460 -0.118 0.000 1.284 244 Y HN -0.339 nan 8.280 nan 0.000 0.485 245 L N 2.144 123.481 121.223 0.190 0.000 2.298 245 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 245 L C -0.655 176.277 176.870 0.104 0.000 1.013 245 L CA -0.763 54.157 54.840 0.134 0.000 0.824 245 L CB 1.230 43.352 42.059 0.106 0.000 1.221 245 L HN 0.633 nan 8.230 nan 0.000 0.418 246 Q N 4.509 124.370 119.800 0.102 0.000 2.307 246 Q HA 0.433 4.773 4.340 -0.000 0.000 0.259 246 Q C -1.600 174.349 176.000 -0.084 0.000 0.998 246 Q CA 0.489 56.319 55.803 0.044 0.000 0.923 246 Q CB 0.500 29.284 28.738 0.077 0.000 1.196 246 Q HN 0.659 nan 8.270 nan 0.000 0.416 247 L N 4.551 125.731 121.223 -0.071 0.000 2.294 247 L HA 0.395 4.735 4.340 -0.000 0.000 0.283 247 L C -0.189 176.648 176.870 -0.055 0.000 1.015 247 L CA -1.136 53.637 54.840 -0.111 0.000 0.831 247 L CB 1.105 43.156 42.059 -0.014 0.000 1.217 247 L HN 0.723 nan 8.230 nan 0.000 0.420 248 D N 0.021 120.365 120.400 -0.094 0.000 2.411 248 D HA 0.077 4.716 4.640 -0.000 0.000 0.251 248 D C 1.283 177.622 176.300 0.065 0.000 1.201 248 D CA -0.234 53.768 54.000 0.004 0.000 0.996 248 D CB 0.592 41.397 40.800 0.008 0.000 1.101 248 D HN 0.564 nan 8.370 nan 0.000 0.504 249 T N -3.161 111.439 114.554 0.077 0.000 2.867 249 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 249 T C 1.506 176.234 174.700 0.047 0.000 1.057 249 T CA 1.451 63.611 62.100 0.099 0.000 1.136 249 T CB -0.516 68.421 68.868 0.115 0.000 0.874 249 T HN 0.649 nan 8.240 nan 0.000 0.466 250 E N 0.976 121.184 120.200 0.014 0.000 2.038 250 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 250 E C 2.064 178.559 176.600 -0.175 0.000 1.000 250 E CA 1.658 58.005 56.400 -0.088 0.000 0.803 250 E CB -0.330 29.291 29.700 -0.132 0.000 0.750 250 E HN 0.767 nan 8.360 nan 0.000 0.448 251 H N 0.022 119.052 119.070 -0.066 0.000 2.428 251 H HA 0.031 4.587 4.556 -0.000 0.000 0.296 251 H C 2.063 177.364 175.328 -0.045 0.000 1.062 251 H CA 1.285 57.288 56.048 -0.075 0.000 1.350 251 H CB 0.004 29.660 29.762 -0.176 0.000 1.403 251 H HN 0.161 nan 8.280 nan 0.000 0.533 252 L N -0.207 121.054 121.223 0.064 0.000 2.083 252 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 252 L C 2.619 179.479 176.870 -0.017 0.000 1.083 252 L CA 0.916 55.775 54.840 0.032 0.000 0.752 252 L CB -0.445 41.656 42.059 0.070 0.000 0.899 252 L HN 0.362 nan 8.230 nan 0.000 0.433 253 A N -0.279 122.525 122.820 -0.027 0.000 1.898 253 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 253 A C 1.957 179.508 177.584 -0.055 0.000 1.181 253 A CA 2.032 54.039 52.037 -0.051 0.000 0.620 253 A CB -0.550 18.422 19.000 -0.047 0.000 0.819 253 A HN 0.396 nan 8.150 nan 0.000 0.442 254 D N -0.742 119.621 120.400 -0.060 0.000 2.117 254 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 254 D C 1.774 178.060 176.300 -0.022 0.000 0.982 254 D CA 1.152 55.123 54.000 -0.049 0.000 0.828 254 D CB -0.142 40.618 40.800 -0.066 0.000 0.967 254 D HN 0.250 nan 8.370 nan 0.000 0.464 255 L N 0.869 122.087 121.223 -0.009 0.000 2.027 255 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 255 L C 0.321 177.175 176.870 -0.027 0.000 1.074 255 L CA 1.086 55.924 54.840 -0.003 0.000 0.745 255 L CB -0.688 41.378 42.059 0.011 0.000 0.898 255 L HN 0.090 nan 8.230 nan 0.000 0.433 256 N N -0.222 118.449 118.700 -0.048 0.000 2.688 256 N HA -0.133 4.607 4.740 -0.000 0.000 0.258 256 N C -2.330 173.136 175.510 -0.074 0.000 1.016 256 N CA 0.717 53.723 53.050 -0.074 0.000 0.747 256 N CB -0.868 37.579 38.487 -0.067 0.000 0.895 256 N HN 0.369 nan 8.380 nan 0.000 0.543 257 P HA 0.092 nan 4.420 nan 0.000 0.271 257 P C 0.396 177.638 177.300 -0.096 0.000 1.218 257 P CA 0.013 63.069 63.100 -0.074 0.000 0.780 257 P CB 0.699 32.354 31.700 -0.076 0.000 0.901 258 E N 0.566 120.719 120.200 -0.079 0.000 2.268 258 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 258 E C 1.225 177.752 176.600 -0.121 0.000 0.995 258 E CA 1.144 57.490 56.400 -0.089 0.000 0.836 258 E CB 0.068 29.731 29.700 -0.062 0.000 0.763 258 E HN 0.399 nan 8.360 nan 0.000 0.491 265 D N 2.392 122.679 120.400 -0.187 0.000 2.487 265 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 265 D C 1.056 177.185 176.300 -0.286 0.000 1.154 265 D CA 1.142 54.945 54.000 -0.328 0.000 0.876 265 D CB -0.104 40.492 40.800 -0.339 0.000 1.161 265 D HN 0.782 nan 8.370 nan 0.000 0.478 266 H N 1.453 120.512 119.070 -0.019 0.000 3.179 266 H HA -0.259 4.297 4.556 -0.000 0.000 0.250 266 H C 0.831 176.143 175.328 -0.027 0.000 1.142 266 H CA 0.806 56.846 56.048 -0.014 0.000 1.165 266 H CB -1.852 27.905 29.762 -0.009 0.000 1.253 266 H HN 0.676 nan 8.280 nan 0.000 0.325 267 A N -0.544 122.272 122.820 -0.007 0.000 2.783 267 A HA -0.273 4.047 4.320 -0.000 0.000 0.292 267 A C 0.554 178.128 177.584 -0.017 0.000 1.495 267 A CA 1.630 53.641 52.037 -0.043 0.000 0.787 267 A CB -0.848 18.135 19.000 -0.027 0.000 1.017 267 A HN 0.355 nan 8.150 nan 0.000 0.516 268 K N -0.210 120.188 120.400 -0.002 0.000 2.118 268 K HA 0.400 4.720 4.320 -0.000 0.000 0.267 268 K C 1.101 177.697 176.600 -0.008 0.000 0.991 268 K CA 0.185 56.483 56.287 0.018 0.000 0.916 268 K CB 1.238 33.771 32.500 0.054 0.000 1.041 268 K HN 0.687 nan 8.250 nan 0.000 0.455 269 K N 0.139 120.572 120.400 0.056 0.000 2.506 269 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 269 K C -0.146 176.599 176.600 0.241 0.000 1.045 269 K CA -0.117 56.274 56.287 0.174 0.000 1.074 269 K CB 0.385 33.021 32.500 0.227 0.000 0.842 269 K HN 0.351 nan 8.250 nan 0.000 0.514 270 D N 0.956 121.429 120.400 0.122 0.000 2.462 270 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 270 D C 0.101 176.436 176.300 0.059 0.000 1.173 270 D CA -0.309 53.736 54.000 0.075 0.000 0.831 270 D CB 0.223 41.047 40.800 0.040 0.000 1.001 270 D HN 0.195 nan 8.370 nan 0.000 0.499 271 S N -0.711 115.039 115.700 0.084 0.000 2.573 271 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 271 S C 1.646 176.268 174.600 0.037 0.000 1.346 271 S CA -0.108 58.125 58.200 0.055 0.000 1.034 271 S CB 1.681 64.912 63.200 0.051 0.000 0.879 271 S HN 0.235 nan 8.310 nan 0.000 0.528 272 A N 2.179 125.006 122.820 0.012 0.000 1.908 272 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 272 A C 1.999 179.570 177.584 -0.022 0.000 1.181 272 A CA 1.918 53.949 52.037 -0.011 0.000 0.627 272 A CB -1.139 17.855 19.000 -0.010 0.000 0.818 272 A HN 0.940 nan 8.150 nan 0.000 0.445 273 E N -1.076 119.124 120.200 0.000 0.000 2.031 273 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 273 E C 1.687 178.285 176.600 -0.003 0.000 0.994 273 E CA 1.381 57.779 56.400 -0.004 0.000 0.800 273 E CB -0.441 29.267 29.700 0.013 0.000 0.752 273 E HN 0.612 nan 8.360 nan 0.000 0.447 274 F N 1.655 121.517 119.950 -0.148 0.000 2.234 274 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 274 F C 1.639 177.286 175.800 -0.255 0.000 1.087 274 F CA 1.135 59.004 58.000 -0.220 0.000 1.340 274 F CB 0.122 39.014 39.000 -0.180 0.000 1.031 274 F HN -0.177 nan 8.300 nan 0.000 0.500 275 K N 0.434 120.696 120.400 -0.230 0.000 2.097 275 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 275 K C 2.046 178.460 176.600 -0.310 0.000 1.050 275 K CA 0.917 57.021 56.287 -0.305 0.000 0.938 275 K CB -0.359 32.049 32.500 -0.153 0.000 0.718 275 K HN 0.247 nan 8.250 nan 0.000 0.442 276 K N 0.894 121.159 120.400 -0.226 0.000 2.057 276 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 276 K C 2.092 178.532 176.600 -0.267 0.000 1.050 276 K CA 0.460 56.633 56.287 -0.190 0.000 0.935 276 K CB -0.497 31.933 32.500 -0.117 0.000 0.715 276 K HN 0.044 nan 8.250 nan 0.000 0.439 277 L N 2.208 123.213 121.223 -0.363 0.000 2.129 277 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 277 L C 1.922 178.352 176.870 -0.733 0.000 1.087 277 L CA 1.788 56.339 54.840 -0.482 0.000 0.757 277 L CB -0.419 41.308 42.059 -0.553 0.000 0.896 277 L HN 0.200 nan 8.230 nan 0.000 0.434 278 Q N -1.024 118.239 119.800 -0.894 0.000 2.331 278 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 278 Q C 1.729 177.557 176.000 -0.287 0.000 0.944 278 Q CA 0.947 56.237 55.803 -0.854 0.000 0.892 278 Q CB 0.038 28.283 28.738 -0.821 0.000 0.983 278 Q HN 0.626 nan 8.270 nan 0.000 0.482 279 E N 1.192 121.254 120.200 -0.229 0.000 2.482 279 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 279 E C 0.178 176.746 176.600 -0.053 0.000 1.047 279 E CA -0.017 56.319 56.400 -0.107 0.000 0.869 279 E CB 0.163 29.801 29.700 -0.104 0.000 0.836 279 E HN 0.232 nan 8.360 nan 0.000 0.520 280 D N 0.140 120.507 120.400 -0.054 0.000 2.417 280 D HA -0.006 4.634 4.640 -0.000 0.000 0.250 280 D C 0.900 177.243 176.300 0.073 0.000 1.166 280 D CA 0.092 54.100 54.000 0.013 0.000 0.881 280 D CB 1.270 42.087 40.800 0.029 0.000 1.164 280 D HN 0.073 nan 8.370 nan 0.000 0.467 281 A N 3.529 126.377 122.820 0.046 0.000 1.933 281 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 281 A C 2.106 179.723 177.584 0.055 0.000 1.175 281 A CA 1.636 53.699 52.037 0.042 0.000 0.628 281 A CB -0.342 18.669 19.000 0.019 0.000 0.814 281 A HN 0.692 nan 8.150 nan 0.000 0.444 282 T N -1.415 113.179 114.554 0.065 0.000 2.812 282 T HA -0.149 4.201 4.350 -0.000 0.000 0.264 282 T C 1.614 176.366 174.700 0.087 0.000 1.042 282 T CA 0.936 63.068 62.100 0.054 0.000 1.140 282 T CB -0.336 68.558 68.868 0.043 0.000 0.870 282 T HN 0.709 nan 8.240 nan 0.000 0.445 283 W N 2.755 124.028 121.300 -0.044 0.000 2.321 283 W HA -0.158 4.503 4.660 0.000 0.000 0.306 283 W C 1.541 178.030 176.519 -0.050 0.000 1.217 283 W CA 1.301 58.617 57.345 -0.049 0.000 1.257 283 W CB -0.235 29.183 29.460 -0.070 0.000 1.145 283 W HN 0.270 nan 8.180 nan 0.000 0.509 284 K N 0.164 120.647 120.400 0.139 0.000 2.283 284 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 284 K C 1.832 178.397 176.600 -0.059 0.000 1.048 284 K CA 1.141 57.454 56.287 0.043 0.000 0.948 284 K CB -0.188 32.357 32.500 0.075 0.000 0.742 284 K HN 0.110 nan 8.250 nan 0.000 0.458 285 K N 0.642 121.004 120.400 -0.064 0.000 2.393 285 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 285 K C 0.194 176.719 176.600 -0.124 0.000 1.026 285 K CA -0.056 56.185 56.287 -0.076 0.000 1.064 285 K CB 0.156 32.628 32.500 -0.046 0.000 0.833 285 K HN 0.067 nan 8.250 nan 0.000 0.521 286 L N 2.196 123.294 121.223 -0.208 0.000 2.490 286 L HA -0.036 4.304 4.340 -0.000 0.000 0.274 286 L C 1.854 178.592 176.870 -0.220 0.000 1.201 286 L CA -0.112 54.576 54.840 -0.253 0.000 0.869 286 L CB 0.217 42.012 42.059 -0.441 0.000 1.123 286 L HN 0.250 nan 8.230 nan 0.000 0.484 287 N N 2.367 120.966 118.700 -0.169 0.000 2.094 287 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 287 N C 1.564 176.981 175.510 -0.155 0.000 1.023 287 N CA 1.750 54.719 53.050 -0.134 0.000 0.857 287 N CB 0.236 38.660 38.487 -0.104 0.000 1.013 287 N HN 0.834 nan 8.380 nan 0.000 0.426 288 A N 0.662 123.361 122.820 -0.201 0.000 1.930 288 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 288 A C 2.510 179.969 177.584 -0.208 0.000 1.175 288 A CA 1.243 53.160 52.037 -0.200 0.000 0.627 288 A CB -0.597 18.265 19.000 -0.229 0.000 0.815 288 A HN 0.217 nan 8.150 nan 0.000 0.443 289 V N -0.017 119.717 119.914 -0.299 0.000 2.323 289 V HA -0.226 3.894 4.120 -0.000 0.000 0.244 289 V C 2.369 178.378 176.094 -0.142 0.000 1.041 289 V CA 2.240 64.381 62.300 -0.266 0.000 1.025 289 V CB -0.660 30.877 31.823 -0.477 0.000 0.656 289 V HN 0.526 nan 8.190 nan 0.000 0.451 290 K N 0.516 120.833 120.400 -0.138 0.000 2.147 290 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 290 K C 1.299 177.863 176.600 -0.060 0.000 1.049 290 K CA 1.337 57.575 56.287 -0.082 0.000 0.936 290 K CB -0.137 32.316 32.500 -0.078 0.000 0.722 290 K HN 0.440 nan 8.250 nan 0.000 0.446 291 N N 0.858 119.516 118.700 -0.069 0.000 2.238 291 N HA 0.045 4.785 4.740 -0.000 0.000 0.222 291 N C -0.782 174.705 175.510 -0.038 0.000 1.133 291 N CA 0.070 53.092 53.050 -0.047 0.000 0.854 291 N CB 0.620 39.077 38.487 -0.050 0.000 1.041 291 N HN 0.112 nan 8.380 nan 0.000 0.510 292 N N 1.177 119.853 118.700 -0.040 0.000 2.727 292 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 292 N C -0.248 175.244 175.510 -0.029 0.000 1.048 292 N CA 0.517 53.555 53.050 -0.020 0.000 0.714 292 N CB -0.905 37.584 38.487 0.004 0.000 0.959 292 N HN 0.459 nan 8.380 nan 0.000 0.544 293 R N -0.042 120.414 120.500 -0.072 0.000 2.791 293 R HA 0.268 4.608 4.340 -0.000 0.000 0.357 293 R C -0.330 175.889 176.300 -0.136 0.000 1.173 293 R CA -0.142 55.887 56.100 -0.119 0.000 1.060 293 R CB 0.897 31.109 30.300 -0.147 0.000 1.406 293 R HN -0.076 nan 8.270 nan 0.000 0.580 294 V N 1.314 121.180 119.914 -0.080 0.000 2.357 294 V HA 0.270 4.389 4.120 -0.000 0.000 0.284 294 V C -0.368 175.707 176.094 -0.031 0.000 1.018 294 V CA -0.710 61.561 62.300 -0.049 0.000 0.841 294 V CB 1.899 33.751 31.823 0.049 0.000 0.991 294 V HN 0.151 nan 8.190 nan 0.000 0.437 295 D N 4.334 124.677 120.400 -0.095 0.000 2.375 295 D HA 0.516 5.156 4.640 -0.000 0.000 0.247 295 D C -0.804 175.388 176.300 -0.180 0.000 1.061 295 D CA -0.364 53.574 54.000 -0.104 0.000 0.834 295 D CB 2.986 43.720 40.800 -0.110 0.000 1.247 295 D HN 0.234 nan 8.370 nan 0.000 0.489 296 I N 2.335 122.814 120.570 -0.151 0.000 2.321 296 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 296 I C 0.311 176.282 176.117 -0.244 0.000 0.998 296 I CA -0.664 60.504 61.300 -0.219 0.000 1.227 296 I CB 1.351 39.258 38.000 -0.155 0.000 1.368 296 I HN 0.111 nan 8.210 nan 0.000 0.466 297 V N 2.528 122.217 119.914 -0.375 0.000 3.126 297 V HA 0.603 4.722 4.120 -0.000 0.000 0.314 297 V C -0.353 175.566 176.094 -0.291 0.000 1.138 297 V CA -0.941 61.113 62.300 -0.411 0.000 1.034 297 V CB 2.036 33.290 31.823 -0.949 0.000 1.075 297 V HN 0.670 nan 8.190 nan 0.000 0.442 298 D N 1.103 121.440 120.400 -0.104 0.000 2.339 298 D HA 0.146 4.786 4.640 -0.000 0.000 0.256 298 D C 0.975 177.300 176.300 0.040 0.000 1.214 298 D CA -0.022 53.977 54.000 -0.002 0.000 0.877 298 D CB 1.353 42.206 40.800 0.087 0.000 1.111 298 D HN 0.748 nan 8.370 nan 0.000 0.478 299 R N 3.413 123.884 120.500 -0.048 0.000 2.115 299 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 299 R C 0.988 177.310 176.300 0.037 0.000 1.111 299 R CA 1.160 57.245 56.100 -0.025 0.000 0.976 299 R CB 0.233 30.478 30.300 -0.092 0.000 0.870 299 R HN 0.485 nan 8.270 nan 0.000 0.445 300 D N -0.223 120.188 120.400 0.018 0.000 2.117 300 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 300 D C 1.887 178.227 176.300 0.066 0.000 0.987 300 D CA 1.272 55.299 54.000 0.045 0.000 0.829 300 D CB -0.021 40.782 40.800 0.006 0.000 0.961 300 D HN 0.110 nan 8.370 nan 0.000 0.460 301 V N -0.281 119.689 119.914 0.093 0.000 2.323 301 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 301 V C 2.095 178.213 176.094 0.039 0.000 1.041 301 V CA 1.251 63.593 62.300 0.070 0.000 1.025 301 V CB -0.485 31.409 31.823 0.119 0.000 0.656 301 V HN 0.212 nan 8.190 nan 0.000 0.451 302 W N -0.264 121.003 121.300 -0.055 0.000 2.494 302 W HA 0.217 4.877 4.660 -0.000 0.000 0.286 302 W C 2.440 178.921 176.519 -0.064 0.000 1.218 302 W CA 1.280 58.594 57.345 -0.051 0.000 1.313 302 W CB -0.376 29.042 29.460 -0.070 0.000 1.105 302 W HN 0.178 nan 8.180 nan 0.000 0.561 303 A N -0.333 122.569 122.820 0.137 0.000 1.963 303 A HA 0.130 4.450 4.320 -0.000 0.000 0.207 303 A C 1.959 179.534 177.584 -0.015 0.000 1.243 303 A CA 0.513 52.590 52.037 0.066 0.000 0.728 303 A CB -0.195 18.843 19.000 0.063 0.000 0.895 303 A HN 0.137 nan 8.150 nan 0.000 0.467 304 R N -0.475 120.037 120.500 0.020 0.000 2.156 304 R HA 0.138 4.478 4.340 -0.000 0.000 0.207 304 R C 2.201 178.522 176.300 0.035 0.000 1.040 304 R CA 1.104 57.228 56.100 0.040 0.000 1.013 304 R CB -0.122 30.288 30.300 0.185 0.000 0.931 304 R HN 0.405 nan 8.270 nan 0.000 0.465 305 S N 0.712 116.419 115.700 0.013 0.000 2.357 305 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 305 S C 0.571 175.094 174.600 -0.128 0.000 1.031 305 S CA 0.469 58.678 58.200 0.016 0.000 0.982 305 S CB 0.012 63.198 63.200 -0.023 0.000 0.853 305 S HN 0.273 nan 8.310 nan 0.000 0.458 306 R N 0.723 121.031 120.500 -0.320 0.000 3.516 306 R HA -0.145 4.195 4.340 -0.000 0.000 0.271 306 R C 0.325 176.536 176.300 -0.148 0.000 1.098 306 R CA 0.229 56.021 56.100 -0.513 0.000 0.732 306 R CB -2.205 27.716 30.300 -0.631 0.000 1.152 306 R HN 0.473 nan 8.270 nan 0.000 0.455 307 G N -0.836 107.913 108.800 -0.085 0.000 2.820 307 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 307 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 307 G C 0.963 175.811 174.900 -0.088 0.000 1.323 307 G CA -0.846 44.219 45.100 -0.058 0.000 1.055 307 G HN 0.026 nan 8.290 nan 0.000 0.520 308 L N -0.128 120.982 121.223 -0.188 0.000 2.027 308 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 308 L C 2.753 179.604 176.870 -0.031 0.000 1.074 308 L CA 0.644 55.304 54.840 -0.301 0.000 0.745 308 L CB -0.380 41.394 42.059 -0.475 0.000 0.898 308 L HN 0.375 nan 8.230 nan 0.000 0.433 309 I N 0.301 120.855 120.570 -0.026 0.000 2.252 309 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 309 I C 2.896 179.014 176.117 0.002 0.000 1.102 309 I CA 1.895 63.208 61.300 0.020 0.000 1.385 309 I CB -1.076 36.929 38.000 0.009 0.000 1.064 309 I HN 0.369 nan 8.210 nan 0.000 0.414 310 S N 1.028 116.702 115.700 -0.043 0.000 2.383 310 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 310 S C 2.158 176.649 174.600 -0.181 0.000 1.026 310 S CA 1.369 59.510 58.200 -0.098 0.000 0.981 310 S CB -0.815 62.319 63.200 -0.110 0.000 0.818 310 S HN 0.559 nan 8.310 nan 0.000 0.472 311 S N 2.113 117.713 115.700 -0.167 0.000 2.383 311 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 311 S C 1.739 176.278 174.600 -0.101 0.000 1.026 311 S CA 1.002 58.975 58.200 -0.378 0.000 0.981 311 S CB -0.666 62.266 63.200 -0.447 0.000 0.818 311 S HN 0.674 nan 8.310 nan 0.000 0.472 312 E N 1.629 121.892 120.200 0.105 0.000 2.077 312 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 312 E C 1.058 177.675 176.600 0.029 0.000 0.989 312 E CA 0.871 57.390 56.400 0.198 0.000 0.800 312 E CB -0.112 29.746 29.700 0.263 0.000 0.746 312 E HN 0.682 nan 8.360 nan 0.000 0.452 316 K N 0.696 120.660 120.400 -0.727 0.000 2.057 316 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 316 K C 1.783 178.236 176.600 -0.245 0.000 1.049 316 K CA 1.914 57.736 56.287 -0.775 0.000 0.931 316 K CB -0.103 32.026 32.500 -0.619 0.000 0.714 316 K HN 0.580 nan 8.250 nan 0.000 0.440 317 E N 0.588 120.739 120.200 -0.082 0.000 2.077 317 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 317 E C 2.066 178.736 176.600 0.117 0.000 0.989 317 E CA 1.046 57.489 56.400 0.072 0.000 0.800 317 E CB -0.042 29.791 29.700 0.222 0.000 0.746 317 E HN 0.334 nan 8.360 nan 0.000 0.452 318 L N 0.186 121.510 121.223 0.168 0.000 2.083 318 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 318 L C 2.508 179.399 176.870 0.035 0.000 1.083 318 L CA 0.641 55.621 54.840 0.232 0.000 0.752 318 L CB -0.341 41.923 42.059 0.343 0.000 0.899 318 L HN 0.114 nan 8.230 nan 0.000 0.433 319 V N 0.055 119.949 119.914 -0.034 0.000 2.255 319 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 319 V C 2.385 178.416 176.094 -0.104 0.000 1.051 319 V CA 2.078 64.327 62.300 -0.084 0.000 1.018 319 V CB -0.511 31.287 31.823 -0.042 0.000 0.641 319 V HN 0.469 nan 8.190 nan 0.000 0.445 320 E N -0.021 120.146 120.200 -0.054 0.000 2.058 320 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 320 E C 2.212 178.793 176.600 -0.032 0.000 0.997 320 E CA 1.425 57.806 56.400 -0.031 0.000 0.801 320 E CB -0.278 29.421 29.700 -0.002 0.000 0.746 320 E HN 0.497 nan 8.360 nan 0.000 0.450 321 L N 1.011 122.237 121.223 0.005 0.000 2.083 321 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 321 L C 2.662 179.493 176.870 -0.065 0.000 1.083 321 L CA 1.338 56.220 54.840 0.071 0.000 0.752 321 L CB -0.553 41.655 42.059 0.250 0.000 0.899 321 L HN 0.214 nan 8.230 nan 0.000 0.433 322 S N -0.682 114.731 115.700 -0.479 0.000 2.453 322 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 322 S C 1.742 176.141 174.600 -0.335 0.000 1.005 322 S CA 0.688 58.350 58.200 -0.897 0.000 0.949 322 S CB -0.151 62.287 63.200 -1.270 0.000 0.774 322 S HN 0.410 nan 8.310 nan 0.000 0.510 323 K N 0.613 120.903 120.400 -0.185 0.000 2.374 323 K HA 0.242 4.562 4.320 -0.000 0.000 0.196 323 K C 0.061 176.636 176.600 -0.041 0.000 1.023 323 K CA -0.101 56.130 56.287 -0.093 0.000 1.103 323 K CB 0.289 32.747 32.500 -0.071 0.000 0.848 323 K HN 0.327 nan 8.250 nan 0.000 0.528 324 K N 2.049 122.436 120.400 -0.022 0.000 2.355 324 K HA -0.002 4.318 4.320 -0.000 0.000 0.270 324 K C 0.420 177.030 176.600 0.016 0.000 1.003 324 K CA 0.059 56.351 56.287 0.009 0.000 0.957 324 K CB 0.587 33.106 32.500 0.033 0.000 0.939 324 K HN 0.099 nan 8.250 nan 0.000 0.482 325 E N 0.000 120.210 120.200 0.016 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 325 E CA 0.000 56.410 56.400 0.017 0.000 0.976 325 E CB 0.000 29.709 29.700 0.015 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440