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 3eiw_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 NPERMIIMTD HAKKDSAEFK KLQEDATWKK DATA SEQUENCE LNAVKNNRVD IVDRDVWARS RGLISSEEMA KELVELSKKE QK 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 -0.012 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 37 S N 1.424 117.117 115.700 -0.012 0.000 2.580 37 S HA 0.784 5.230 4.470 -0.040 0.000 0.274 37 S C 0.440 175.030 174.600 -0.016 0.000 1.329 37 S CA 0.329 58.522 58.200 -0.013 0.000 1.036 37 S CB 1.113 64.306 63.200 -0.012 0.000 0.919 37 S HN 1.843 nan 8.310 nan 0.000 0.515 38 T N -1.144 113.400 114.554 -0.017 0.000 2.916 38 T HA 0.709 5.035 4.350 -0.040 0.000 0.292 38 T C -0.545 174.142 174.700 -0.022 0.000 1.064 38 T CA -0.970 61.117 62.100 -0.021 0.000 1.011 38 T CB 0.688 69.544 68.868 -0.021 0.000 1.152 38 T HN 0.602 nan 8.240 nan 0.000 0.510 39 I N 2.568 123.122 120.570 -0.027 0.000 2.355 39 I HA 0.349 4.495 4.170 -0.040 0.000 0.288 39 I C 0.512 176.611 176.117 -0.031 0.000 0.999 39 I CA -0.795 60.487 61.300 -0.029 0.000 1.163 39 I CB 1.885 39.863 38.000 -0.035 0.000 1.316 39 I HN 0.884 nan 8.210 nan 0.000 0.454 40 S N 7.330 123.014 115.700 -0.026 0.000 2.474 40 S HA 0.624 5.071 4.470 -0.040 0.000 0.276 40 S C -0.328 174.255 174.600 -0.029 0.000 1.227 40 S CA -0.545 57.639 58.200 -0.026 0.000 1.050 40 S CB 0.972 64.160 63.200 -0.020 0.000 0.939 40 S HN 0.488 nan 8.310 nan 0.000 0.490 41 V N 0.519 120.412 119.914 -0.034 0.000 3.074 41 V HA 0.732 4.829 4.120 -0.040 0.000 0.314 41 V C -0.934 175.141 176.094 -0.032 0.000 1.117 41 V CA -1.261 61.017 62.300 -0.037 0.000 1.014 41 V CB 1.788 33.580 31.823 -0.051 0.000 1.057 41 V HN 0.746 nan 8.190 nan 0.000 0.438 42 K N 2.786 123.170 120.400 -0.028 0.000 2.183 42 K HA 0.530 4.826 4.320 -0.040 0.000 0.274 42 K C -0.661 175.924 176.600 -0.025 0.000 1.009 42 K CA -0.133 56.141 56.287 -0.021 0.000 0.888 42 K CB 1.552 34.044 32.500 -0.013 0.000 1.078 42 K HN 1.098 nan 8.250 nan 0.000 0.459 43 D N 0.230 120.617 120.400 -0.022 0.000 2.784 43 D HA 0.154 4.770 4.640 -0.040 0.000 0.256 43 D C 0.380 176.677 176.300 -0.005 0.000 1.129 43 D CA -0.411 53.576 54.000 -0.021 0.000 1.102 43 D CB 0.444 41.221 40.800 -0.037 0.000 1.330 43 D HN 0.127 nan 8.370 nan 0.000 0.626 44 E N -0.748 119.454 120.200 0.004 0.000 2.478 44 E HA 0.012 4.338 4.350 -0.040 0.000 0.198 44 E C 0.295 176.901 176.600 0.010 0.000 1.046 44 E CA 0.397 56.806 56.400 0.015 0.000 0.870 44 E CB -0.150 29.568 29.700 0.030 0.000 0.818 44 E HN 0.338 nan 8.360 nan 0.000 0.527 45 N N -0.183 118.519 118.700 0.003 0.000 2.184 45 N HA 0.132 4.848 4.740 -0.040 0.000 0.206 45 N C 0.801 176.309 175.510 -0.003 0.000 1.151 45 N CA 0.759 53.810 53.050 0.001 0.000 0.878 45 N CB 1.818 40.306 38.487 0.001 0.000 1.014 45 N HN 0.175 nan 8.380 nan 0.000 0.512 46 G N -0.200 108.597 108.800 -0.005 0.000 2.317 46 G HA2 -0.185 3.751 3.960 -0.040 0.000 0.196 46 G HA3 -0.185 3.751 3.960 -0.040 0.000 0.196 46 G C -0.907 173.986 174.900 -0.012 0.000 1.255 46 G CA -0.643 44.453 45.100 -0.007 0.000 1.243 46 G HN 0.074 nan 8.290 nan 0.000 0.535 47 T N 0.556 115.102 114.554 -0.013 0.000 2.889 47 T HA 0.576 4.902 4.350 -0.040 0.000 0.291 47 T C -0.112 174.576 174.700 -0.021 0.000 0.995 47 T CA 0.053 62.143 62.100 -0.017 0.000 1.092 47 T CB 1.560 70.419 68.868 -0.015 0.000 0.954 47 T HN 1.015 nan 8.240 nan 0.000 0.506 48 V N 3.894 123.792 119.914 -0.027 0.000 2.588 48 V HA 0.389 4.486 4.120 -0.040 0.000 0.304 48 V C -0.198 175.877 176.094 -0.032 0.000 1.042 48 V CA -1.015 61.267 62.300 -0.031 0.000 0.877 48 V CB 2.058 33.857 31.823 -0.040 0.000 0.996 48 V HN 0.739 nan 8.190 nan 0.000 0.425 49 K N 3.469 123.851 120.400 -0.029 0.000 2.268 49 K HA 0.541 4.837 4.320 -0.040 0.000 0.276 49 K C -0.919 175.662 176.600 -0.032 0.000 1.080 49 K CA -0.406 55.864 56.287 -0.028 0.000 0.910 49 K CB 1.724 34.210 32.500 -0.022 0.000 1.163 49 K HN 0.450 nan 8.250 nan 0.000 0.465 50 V N 5.741 125.633 119.914 -0.037 0.000 2.432 50 V HA 0.172 4.268 4.120 -0.040 0.000 0.275 50 V C -2.127 173.946 176.094 -0.035 0.000 1.043 50 V CA -2.306 59.970 62.300 -0.041 0.000 0.925 50 V CB 1.026 32.818 31.823 -0.052 0.000 0.985 50 V HN 0.588 nan 8.190 nan 0.000 0.466 51 P HA 0.118 nan 4.420 nan 0.000 0.266 51 P C 0.524 177.808 177.300 -0.027 0.000 1.195 51 P CA -0.041 63.044 63.100 -0.026 0.000 0.768 51 P CB 0.535 32.221 31.700 -0.023 0.000 0.838 52 K N 1.714 122.100 120.400 -0.023 0.000 2.362 52 K HA -0.119 4.177 4.320 -0.040 0.000 0.200 52 K C 0.742 177.330 176.600 -0.021 0.000 1.046 52 K CA 1.273 57.546 56.287 -0.023 0.000 0.952 52 K CB -0.174 32.314 32.500 -0.019 0.000 0.753 52 K HN 0.604 nan 8.250 nan 0.000 0.466 53 D N -0.055 120.334 120.400 -0.019 0.000 2.342 53 D HA 0.033 4.649 4.640 -0.040 0.000 0.221 53 D C -0.015 176.274 176.300 -0.018 0.000 1.101 53 D CA -0.278 53.712 54.000 -0.016 0.000 0.837 53 D CB -0.057 40.735 40.800 -0.013 0.000 0.938 53 D HN -0.055 nan 8.370 nan 0.000 0.508 54 A N 0.654 123.460 122.820 -0.023 0.000 2.484 54 A HA 0.252 4.548 4.320 -0.040 0.000 0.268 54 A C 0.900 178.470 177.584 -0.023 0.000 1.114 54 A CA -0.075 51.947 52.037 -0.025 0.000 0.780 54 A CB 0.258 19.237 19.000 -0.035 0.000 1.061 54 A HN 0.213 nan 8.150 nan 0.000 0.505 55 K N 1.502 121.892 120.400 -0.017 0.000 2.548 55 K HA 0.110 4.406 4.320 -0.040 0.000 0.209 55 K C 0.082 176.678 176.600 -0.007 0.000 1.420 55 K CA 0.172 56.452 56.287 -0.011 0.000 0.985 55 K CB 0.707 33.203 32.500 -0.006 0.000 1.249 55 K HN 0.658 nan 8.250 nan 0.000 0.557 56 R N 1.699 122.195 120.500 -0.006 0.000 2.246 56 R HA 0.467 4.783 4.340 -0.040 0.000 0.332 56 R C -0.839 175.458 176.300 -0.005 0.000 0.974 56 R CA -0.198 55.902 56.100 0.000 0.000 0.837 56 R CB 1.057 31.359 30.300 0.004 0.000 1.145 56 R HN 0.009 nan 8.270 nan 0.000 0.467 57 I N 2.683 123.252 120.570 -0.003 0.000 2.498 57 I HA 0.343 4.490 4.170 -0.040 0.000 0.290 57 I C -0.395 175.722 176.117 -0.001 0.000 1.032 57 I CA -1.253 60.039 61.300 -0.013 0.000 1.073 57 I CB 2.407 40.393 38.000 -0.024 0.000 1.251 57 I HN 0.171 nan 8.210 nan 0.000 0.426 58 V N 6.265 126.174 119.914 -0.007 0.000 2.427 58 V HA 0.445 4.541 4.120 -0.040 0.000 0.286 58 V C -0.114 175.985 176.094 0.009 0.000 1.034 58 V CA -0.627 61.676 62.300 0.005 0.000 0.893 58 V CB 1.913 33.736 31.823 -0.001 0.000 0.982 58 V HN 0.525 nan 8.190 nan 0.000 0.452 59 V N 4.532 124.471 119.914 0.042 0.000 2.604 59 V HA 0.613 4.709 4.120 -0.040 0.000 0.305 59 V C -0.103 176.082 176.094 0.151 0.000 1.043 59 V CA -0.583 61.793 62.300 0.127 0.000 0.888 59 V CB 1.860 33.796 31.823 0.190 0.000 0.995 59 V HN 0.674 nan 8.190 nan 0.000 0.429 60 L N 1.961 123.332 121.223 0.246 0.000 2.910 60 L HA 0.595 4.911 4.340 -0.040 0.000 0.252 60 L C 0.455 177.436 176.870 0.185 0.000 1.195 60 L CA 0.265 55.199 54.840 0.157 0.000 1.003 60 L CB 0.081 42.112 42.059 -0.048 0.000 1.328 60 L HN 0.740 nan 8.230 nan 0.000 0.540 61 E N -1.410 118.843 120.200 0.090 0.000 2.413 61 E HA 0.219 4.545 4.350 -0.040 0.000 0.277 61 E C -0.422 176.088 176.600 -0.149 0.000 0.958 61 E CA -0.550 55.689 56.400 -0.268 0.000 0.779 61 E CB 1.717 30.990 29.700 -0.711 0.000 1.278 61 E HN -0.133 nan 8.360 nan 0.000 0.456 62 Y N 0.324 120.499 120.300 -0.208 0.000 2.242 62 Y HA -0.188 4.337 4.550 -0.041 0.000 0.291 62 Y C 2.419 178.223 175.900 -0.159 0.000 1.137 62 Y CA 1.452 59.463 58.100 -0.148 0.000 1.181 62 Y CB -1.115 37.275 38.460 -0.117 0.000 0.989 62 Y HN 0.434 nan 8.280 nan 0.000 0.527 63 S N 0.062 115.682 115.700 -0.132 0.000 2.383 63 S HA -0.205 4.242 4.470 -0.040 0.000 0.229 63 S C 1.812 176.443 174.600 0.051 0.000 1.030 63 S CA 1.354 59.483 58.200 -0.118 0.000 1.002 63 S CB -1.133 61.925 63.200 -0.238 0.000 0.829 63 S HN 0.231 nan 8.310 nan 0.000 0.467 64 F N 2.605 122.588 119.950 0.056 0.000 2.234 64 F HA 0.314 4.810 4.527 -0.051 0.000 0.299 64 F C 2.839 178.660 175.800 0.036 0.000 1.087 64 F CA -0.326 57.701 58.000 0.046 0.000 1.340 64 F CB -1.441 37.577 39.000 0.030 0.000 1.031 64 F HN 0.329 nan 8.300 nan 0.000 0.500 65 A N -0.110 122.823 122.820 0.188 0.000 1.898 65 A HA -0.214 4.082 4.320 -0.040 0.000 0.216 65 A C 2.241 179.868 177.584 0.073 0.000 1.181 65 A CA 1.808 53.892 52.037 0.079 0.000 0.620 65 A CB -0.981 18.017 19.000 -0.005 0.000 0.819 65 A HN 0.409 nan 8.150 nan 0.000 0.442 66 D N 0.301 120.748 120.400 0.078 0.000 2.117 66 D HA -0.133 4.484 4.640 -0.040 0.000 0.197 66 D C 2.083 178.465 176.300 0.136 0.000 0.987 66 D CA 1.509 55.550 54.000 0.068 0.000 0.829 66 D CB -0.123 40.695 40.800 0.030 0.000 0.961 66 D HN 0.322 nan 8.370 nan 0.000 0.460 67 A N 1.231 124.187 122.820 0.226 0.000 1.883 67 A HA -0.135 4.161 4.320 -0.040 0.000 0.217 67 A C 2.663 180.391 177.584 0.240 0.000 1.186 67 A CA 1.173 53.442 52.037 0.386 0.000 0.624 67 A CB -0.902 18.323 19.000 0.375 0.000 0.822 67 A HN 0.358 nan 8.150 nan 0.000 0.444 68 L N -0.902 120.402 121.223 0.135 0.000 2.046 68 L HA -0.213 4.103 4.340 -0.040 0.000 0.208 68 L C 3.127 180.044 176.870 0.079 0.000 1.077 68 L CA 1.153 56.035 54.840 0.071 0.000 0.747 68 L CB -0.644 41.440 42.059 0.042 0.000 0.896 68 L HN 0.463 nan 8.230 nan 0.000 0.432 69 A N 0.054 122.922 122.820 0.080 0.000 1.933 69 A HA -0.170 4.126 4.320 -0.040 0.000 0.218 69 A C 2.505 180.141 177.584 0.086 0.000 1.175 69 A CA 1.678 53.754 52.037 0.066 0.000 0.628 69 A CB -0.637 18.391 19.000 0.047 0.000 0.814 69 A HN 0.418 nan 8.150 nan 0.000 0.444 70 A N -0.594 122.304 122.820 0.131 0.000 2.019 70 A HA 0.061 4.357 4.320 -0.040 0.000 0.219 70 A C 1.803 179.489 177.584 0.169 0.000 1.164 70 A CA 1.295 53.425 52.037 0.155 0.000 0.644 70 A CB -0.426 18.702 19.000 0.213 0.000 0.805 70 A HN 0.470 nan 8.150 nan 0.000 0.449 71 L N -0.649 120.665 121.223 0.151 0.000 2.653 71 L HA 0.105 4.422 4.340 -0.040 0.000 0.231 71 L C -0.376 176.524 176.870 0.051 0.000 1.153 71 L CA -0.109 54.782 54.840 0.086 0.000 0.933 71 L CB -0.186 41.886 42.059 0.020 0.000 1.175 71 L HN 0.250 nan 8.230 nan 0.000 0.473 72 D N 0.256 120.689 120.400 0.055 0.000 2.772 72 D HA -0.135 4.481 4.640 -0.040 0.000 0.233 72 D C -0.384 175.933 176.300 0.029 0.000 1.143 72 D CA 0.490 54.514 54.000 0.040 0.000 0.700 72 D CB -1.219 39.601 40.800 0.034 0.000 1.076 72 D HN 0.053 nan 8.370 nan 0.000 0.430 73 V N 0.303 120.234 119.914 0.029 0.000 2.495 73 V HA 0.292 4.388 4.120 -0.040 0.000 0.298 73 V C 0.459 176.568 176.094 0.026 0.000 1.031 73 V CA -0.737 61.575 62.300 0.020 0.000 0.871 73 V CB 2.387 34.214 31.823 0.007 0.000 0.988 73 V HN -0.073 nan 8.190 nan 0.000 0.432 74 K N 5.900 126.316 120.400 0.027 0.000 2.292 74 K HA 0.435 4.731 4.320 -0.040 0.000 0.270 74 K C -2.576 174.043 176.600 0.032 0.000 1.062 74 K CA -1.566 54.742 56.287 0.035 0.000 0.916 74 K CB 1.250 33.779 32.500 0.047 0.000 1.166 74 K HN 0.421 nan 8.250 nan 0.000 0.458 75 P HA -0.078 nan 4.420 nan 0.000 0.269 75 P C 0.863 178.193 177.300 0.052 0.000 1.209 75 P CA -0.267 62.842 63.100 0.016 0.000 0.776 75 P CB 0.810 32.500 31.700 -0.018 0.000 0.876 76 V N -0.125 119.822 119.914 0.055 0.000 3.052 76 V HA 0.351 4.447 4.120 -0.040 0.000 0.254 76 V C 0.764 176.931 176.094 0.122 0.000 1.100 76 V CA 1.207 63.557 62.300 0.084 0.000 1.112 76 V CB -0.726 31.128 31.823 0.052 0.000 0.738 76 V HN 0.640 nan 8.190 nan 0.000 0.469 77 G N -0.181 108.675 108.800 0.094 0.000 2.667 77 G HA2 0.753 4.689 3.960 -0.040 0.000 0.298 77 G HA3 0.753 4.689 3.960 -0.040 0.000 0.298 77 G C -1.507 173.427 174.900 0.057 0.000 1.377 77 G CA -0.742 44.432 45.100 0.122 0.000 0.964 77 G HN 0.213 nan 8.290 nan 0.000 0.493 78 I N 0.648 121.261 120.570 0.073 0.000 2.656 78 I HA 0.473 4.619 4.170 -0.040 0.000 0.292 78 I C 0.263 176.431 176.117 0.084 0.000 1.144 78 I CA -1.151 60.134 61.300 -0.025 0.000 1.038 78 I CB 2.548 40.328 38.000 -0.367 0.000 1.244 78 I HN 0.616 nan 8.210 nan 0.000 0.420 79 A N 3.600 126.475 122.820 0.091 0.000 2.671 79 A HA 0.276 4.572 4.320 -0.040 0.000 0.306 79 A C 0.334 178.044 177.584 0.209 0.000 1.473 79 A CA -0.267 51.842 52.037 0.119 0.000 1.155 79 A CB -0.587 18.460 19.000 0.078 0.000 1.123 79 A HN 0.754 nan 8.150 nan 0.000 0.545 80 D N 1.054 121.582 120.400 0.214 0.000 2.368 80 D HA 0.040 4.656 4.640 -0.040 0.000 0.218 80 D C -0.172 176.263 176.300 0.225 0.000 1.112 80 D CA 0.013 54.156 54.000 0.239 0.000 0.834 80 D CB -0.096 40.816 40.800 0.186 0.000 0.953 80 D HN 0.450 nan 8.370 nan 0.000 0.505 81 D N -0.162 120.357 120.400 0.198 0.000 3.012 81 D HA -0.170 4.446 4.640 -0.040 0.000 0.222 81 D C 1.246 177.612 176.300 0.110 0.000 1.167 81 D CA 1.266 55.355 54.000 0.148 0.000 0.854 81 D CB -1.496 39.416 40.800 0.186 0.000 1.107 81 D HN 0.616 nan 8.370 nan 0.000 0.421 82 G N 0.066 108.930 108.800 0.107 0.000 2.168 82 G HA2 -0.361 3.575 3.960 -0.040 0.000 0.257 82 G HA3 -0.361 3.575 3.960 -0.040 0.000 0.257 82 G C 0.130 175.072 174.900 0.069 0.000 0.997 82 G CA 0.867 46.014 45.100 0.079 0.000 0.708 82 G HN 0.455 nan 8.290 nan 0.000 0.520 83 K N -0.108 120.340 120.400 0.079 0.000 2.575 83 K HA 0.366 4.662 4.320 -0.040 0.000 0.236 83 K C 1.167 177.793 176.600 0.043 0.000 0.976 83 K CA -0.716 55.606 56.287 0.057 0.000 0.985 83 K CB 1.298 33.833 32.500 0.059 0.000 1.198 83 K HN 0.092 nan 8.250 nan 0.000 0.464 84 K N 1.101 121.533 120.400 0.053 0.000 2.160 84 K HA -0.165 4.131 4.320 -0.040 0.000 0.206 84 K C 1.242 177.855 176.600 0.022 0.000 1.047 84 K CA 1.243 57.573 56.287 0.071 0.000 0.930 84 K CB 0.136 32.664 32.500 0.047 0.000 0.720 84 K HN 0.215 nan 8.250 nan 0.000 0.450 85 K N 0.561 120.968 120.400 0.011 0.000 2.439 85 K HA -0.028 4.268 4.320 -0.040 0.000 0.197 85 K C 1.716 178.281 176.600 -0.059 0.000 1.041 85 K CA 0.640 56.927 56.287 0.000 0.000 0.970 85 K CB 0.009 32.535 32.500 0.043 0.000 0.773 85 K HN 0.117 nan 8.250 nan 0.000 0.479 86 R N 0.543 120.966 120.500 -0.129 0.000 2.189 86 R HA 0.025 4.341 4.340 -0.040 0.000 0.223 86 R C 0.612 176.586 176.300 -0.543 0.000 1.092 86 R CA 0.449 56.355 56.100 -0.323 0.000 0.989 86 R CB -0.097 29.969 30.300 -0.389 0.000 0.876 86 R HN 0.073 nan 8.270 nan 0.000 0.457 87 I N 2.120 122.471 120.570 -0.366 0.000 2.337 87 I HA 0.124 4.270 4.170 -0.040 0.000 0.291 87 I C 0.924 176.956 176.117 -0.143 0.000 1.046 87 I CA -1.276 59.846 61.300 -0.295 0.000 1.324 87 I CB 0.154 38.036 38.000 -0.196 0.000 1.409 87 I HN -0.048 nan 8.210 nan 0.000 0.494 88 I N 6.308 126.808 120.570 -0.117 0.000 2.845 88 I HA -0.153 3.993 4.170 -0.040 0.000 0.296 88 I C 1.773 177.875 176.117 -0.024 0.000 1.216 88 I CA 0.422 61.690 61.300 -0.053 0.000 1.438 88 I CB 0.633 38.610 38.000 -0.038 0.000 1.342 88 I HN 0.708 nan 8.210 nan 0.000 0.577 89 K N 7.098 127.495 120.400 -0.004 0.000 2.052 89 K HA -0.171 4.125 4.320 -0.040 0.000 0.215 89 K C -0.973 175.636 176.600 0.015 0.000 1.053 89 K CA 2.271 58.564 56.287 0.010 0.000 0.934 89 K CB -0.887 31.625 32.500 0.019 0.000 0.717 89 K HN 0.546 nan 8.250 nan 0.000 0.450 90 P HA -0.104 nan 4.420 nan 0.000 0.218 90 P C 1.355 178.667 177.300 0.021 0.000 1.149 90 P CA 0.856 63.970 63.100 0.023 0.000 0.817 90 P CB 0.129 31.845 31.700 0.027 0.000 0.785 91 V N 0.007 119.928 119.914 0.011 0.000 2.307 91 V HA -0.204 3.892 4.120 -0.040 0.000 0.245 91 V C 2.668 178.769 176.094 0.011 0.000 1.045 91 V CA 1.751 64.055 62.300 0.007 0.000 1.024 91 V CB -0.979 30.839 31.823 -0.009 0.000 0.651 91 V HN 0.023 nan 8.190 nan 0.000 0.449 92 R N 0.185 120.690 120.500 0.009 0.000 2.096 92 R HA -0.226 4.090 4.340 -0.040 0.000 0.240 92 R C 2.248 178.584 176.300 0.060 0.000 1.139 92 R CA 2.223 58.347 56.100 0.040 0.000 0.952 92 R CB -0.206 30.116 30.300 0.036 0.000 0.854 92 R HN 0.630 nan 8.270 nan 0.000 0.436 93 E N -0.262 119.964 120.200 0.043 0.000 2.158 93 E HA -0.173 4.153 4.350 -0.040 0.000 0.191 93 E C 1.894 178.520 176.600 0.043 0.000 0.982 93 E CA 0.807 57.233 56.400 0.042 0.000 0.823 93 E CB 0.051 29.771 29.700 0.033 0.000 0.766 93 E HN 0.310 nan 8.360 nan 0.000 0.468 94 K N 1.219 121.643 120.400 0.040 0.000 2.057 94 K HA -0.092 4.205 4.320 -0.040 0.000 0.206 94 K C 2.075 178.703 176.600 0.047 0.000 1.050 94 K CA 0.834 57.144 56.287 0.040 0.000 0.935 94 K CB 0.031 32.553 32.500 0.037 0.000 0.715 94 K HN 0.020 nan 8.250 nan 0.000 0.439 95 I N 0.573 121.175 120.570 0.053 0.000 2.226 95 I HA -0.139 4.007 4.170 -0.040 0.000 0.245 95 I C 1.458 177.633 176.117 0.098 0.000 1.100 95 I CA 0.995 62.336 61.300 0.068 0.000 1.374 95 I CB -0.652 37.381 38.000 0.056 0.000 1.057 95 I HN 0.574 nan 8.210 nan 0.000 0.413 96 G N 0.824 109.688 108.800 0.107 0.000 2.562 96 G HA2 -0.241 3.695 3.960 -0.040 0.000 0.250 96 G HA3 -0.241 3.695 3.960 -0.040 0.000 0.250 96 G C -0.491 174.495 174.900 0.144 0.000 1.269 96 G CA -0.256 44.903 45.100 0.098 0.000 0.919 96 G HN 0.264 nan 8.290 nan 0.000 0.574 97 D N 0.806 121.249 120.400 0.072 0.000 2.449 97 D HA 0.520 5.136 4.640 -0.040 0.000 0.236 97 D C 0.443 176.815 176.300 0.121 0.000 1.149 97 D CA 1.757 55.765 54.000 0.013 0.000 0.878 97 D CB 0.365 41.153 40.800 -0.020 0.000 1.198 97 D HN 0.799 nan 8.370 nan 0.000 0.446 98 Y N -2.752 117.554 120.300 0.010 0.000 2.725 98 Y HA 0.520 5.043 4.550 -0.045 0.000 0.333 98 Y C -0.968 174.940 175.900 0.012 0.000 1.242 98 Y CA -1.204 56.904 58.100 0.013 0.000 1.059 98 Y CB 0.749 39.220 38.460 0.018 0.000 1.306 98 Y HN 0.070 nan 8.280 nan 0.000 0.454 99 T N 1.848 116.513 114.554 0.186 0.000 2.771 99 T HA 0.401 4.728 4.350 -0.040 0.000 0.281 99 T C -0.415 174.428 174.700 0.238 0.000 0.982 99 T CA -0.617 61.533 62.100 0.084 0.000 0.978 99 T CB 1.134 70.042 68.868 0.068 0.000 0.930 99 T HN 0.751 nan 8.240 nan 0.000 0.447 100 S N 1.992 117.771 115.700 0.131 0.000 2.549 100 S HA 0.189 4.635 4.470 -0.040 0.000 0.279 100 S C 1.084 175.760 174.600 0.126 0.000 1.321 100 S CA -0.751 57.575 58.200 0.208 0.000 1.054 100 S CB 0.187 63.468 63.200 0.136 0.000 0.899 100 S HN 0.653 nan 8.310 nan 0.000 0.497 101 V N 2.618 122.604 119.914 0.121 0.000 3.177 101 V HA 0.668 4.764 4.120 -0.040 0.000 0.342 101 V C 1.017 177.145 176.094 0.056 0.000 1.379 101 V CA 0.401 62.741 62.300 0.067 0.000 1.191 101 V CB -1.187 30.663 31.823 0.044 0.000 1.167 101 V HN 1.375 nan 8.190 nan 0.000 0.471 102 G N 1.397 110.242 108.800 0.076 0.000 2.508 102 G HA2 -0.123 3.814 3.960 -0.040 0.000 0.220 102 G HA3 -0.123 3.814 3.960 -0.040 0.000 0.220 102 G C 0.043 174.988 174.900 0.075 0.000 1.287 102 G CA 0.085 45.224 45.100 0.064 0.000 0.916 102 G HN 1.505 nan 8.290 nan 0.000 0.574 103 T N -1.328 113.261 114.554 0.059 0.000 2.882 103 T HA 0.593 4.920 4.350 -0.040 0.000 0.287 103 T C 1.523 176.258 174.700 0.059 0.000 1.014 103 T CA 0.565 62.702 62.100 0.061 0.000 1.049 103 T CB 1.576 70.468 68.868 0.041 0.000 1.001 103 T HN 0.764 nan 8.240 nan 0.000 0.525 104 R N 0.620 121.147 120.500 0.045 0.000 2.092 104 R HA -0.020 4.296 4.340 -0.040 0.000 0.231 104 R C 2.509 178.853 176.300 0.073 0.000 1.119 104 R CA 1.245 57.374 56.100 0.048 0.000 0.970 104 R CB -0.177 30.062 30.300 -0.102 0.000 0.864 104 R HN 0.667 nan 8.270 nan 0.000 0.440 105 K N 0.355 120.744 120.400 -0.019 0.000 2.097 105 K HA -0.108 4.188 4.320 -0.040 0.000 0.205 105 K C 0.546 177.158 176.600 0.019 0.000 1.050 105 K CA 1.090 57.346 56.287 -0.053 0.000 0.938 105 K CB 0.178 32.638 32.500 -0.067 0.000 0.718 105 K HN 0.176 nan 8.250 nan 0.000 0.442 106 Q N 0.144 119.965 119.800 0.035 0.000 3.484 106 Q HA 0.225 4.541 4.340 -0.040 0.000 0.255 106 Q C -2.690 173.323 176.000 0.022 0.000 0.909 106 Q CA -1.694 54.128 55.803 0.031 0.000 0.774 106 Q CB 1.833 30.581 28.738 0.016 0.000 1.431 106 Q HN -0.021 nan 8.270 nan 0.000 0.423 107 P HA -0.104 nan 4.420 nan 0.000 0.267 107 P C -0.425 176.866 177.300 -0.015 0.000 1.200 107 P CA -0.041 63.046 63.100 -0.021 0.000 0.772 107 P CB 0.564 32.199 31.700 -0.108 0.000 0.855 108 N N 2.669 121.366 118.700 -0.004 0.000 2.439 108 N HA 0.046 4.762 4.740 -0.040 0.000 0.243 108 N C 0.612 176.117 175.510 -0.008 0.000 1.088 108 N CA 0.053 53.103 53.050 -0.000 0.000 0.940 108 N CB -0.105 38.388 38.487 0.010 0.000 1.180 108 N HN 0.176 nan 8.380 nan 0.000 0.505 109 L N 3.252 124.467 121.223 -0.013 0.000 2.201 109 L HA -0.015 4.301 4.340 -0.040 0.000 0.212 109 L C 2.085 178.950 176.870 -0.010 0.000 1.105 109 L CA 1.193 56.022 54.840 -0.017 0.000 0.775 109 L CB -0.172 41.877 42.059 -0.018 0.000 0.913 109 L HN 0.599 nan 8.230 nan 0.000 0.440 110 E N -0.724 119.473 120.200 -0.004 0.000 2.077 110 E HA -0.266 4.060 4.350 -0.040 0.000 0.193 110 E C 1.985 178.586 176.600 0.001 0.000 0.989 110 E CA 1.190 57.589 56.400 -0.002 0.000 0.800 110 E CB 0.097 29.797 29.700 0.000 0.000 0.746 110 E HN 0.384 nan 8.360 nan 0.000 0.452 111 E N 1.133 121.335 120.200 0.004 0.000 2.072 111 E HA -0.119 4.207 4.350 -0.040 0.000 0.190 111 E C 1.886 178.491 176.600 0.008 0.000 0.982 111 E CA 0.811 57.216 56.400 0.009 0.000 0.803 111 E CB -0.186 29.524 29.700 0.017 0.000 0.755 111 E HN 0.206 nan 8.360 nan 0.000 0.453 112 I N 0.193 120.764 120.570 0.002 0.000 2.163 112 I HA -0.319 3.828 4.170 -0.040 0.000 0.243 112 I C 2.345 178.460 176.117 -0.004 0.000 1.085 112 I CA 1.327 62.625 61.300 -0.003 0.000 1.347 112 I CB -0.404 37.584 38.000 -0.019 0.000 1.044 112 I HN 0.067 nan 8.210 nan 0.000 0.408 113 S N 0.396 116.093 115.700 -0.006 0.000 2.359 113 S HA -0.265 4.181 4.470 -0.040 0.000 0.224 113 S C 2.021 176.620 174.600 -0.002 0.000 1.035 113 S CA 1.632 59.828 58.200 -0.005 0.000 1.018 113 S CB -0.305 62.891 63.200 -0.006 0.000 0.876 113 S HN 0.365 nan 8.310 nan 0.000 0.448 114 K N 0.916 121.317 120.400 0.001 0.000 2.152 114 K HA -0.038 4.258 4.320 -0.040 0.000 0.206 114 K C 1.797 178.400 176.600 0.005 0.000 1.048 114 K CA 1.020 57.308 56.287 0.003 0.000 0.933 114 K CB -0.231 32.272 32.500 0.005 0.000 0.721 114 K HN 0.301 nan 8.250 nan 0.000 0.447 115 L N 0.922 122.150 121.223 0.008 0.000 2.376 115 L HA -0.060 4.256 4.340 -0.040 0.000 0.219 115 L C 0.202 177.076 176.870 0.007 0.000 1.133 115 L CA 0.497 55.343 54.840 0.011 0.000 0.816 115 L CB -0.137 41.933 42.059 0.019 0.000 0.933 115 L HN 0.183 nan 8.230 nan 0.000 0.449 116 K N -1.095 119.306 120.400 0.002 0.000 3.148 116 K HA -0.148 4.148 4.320 -0.040 0.000 0.267 116 K C -2.208 174.390 176.600 -0.003 0.000 0.996 116 K CA 0.257 56.543 56.287 -0.002 0.000 0.737 116 K CB -1.974 30.526 32.500 -0.001 0.000 1.308 116 K HN 0.310 nan 8.250 nan 0.000 0.470 117 P HA 0.128 nan 4.420 nan 0.000 0.274 117 P C 0.382 177.674 177.300 -0.013 0.000 1.237 117 P CA -0.160 62.936 63.100 -0.007 0.000 0.793 117 P CB 0.660 32.354 31.700 -0.009 0.000 0.977 118 D N -0.256 120.135 120.400 -0.015 0.000 2.234 118 D HA 0.072 4.688 4.640 -0.040 0.000 0.205 118 D C 0.468 176.751 176.300 -0.028 0.000 0.962 118 D CA 1.227 55.216 54.000 -0.019 0.000 0.855 118 D CB 0.050 40.838 40.800 -0.019 0.000 0.951 118 D HN 0.147 nan 8.370 nan 0.000 0.500 119 L N 0.060 121.264 121.223 -0.032 0.000 2.545 119 L HA 0.402 4.718 4.340 -0.040 0.000 0.258 119 L C -1.874 174.966 176.870 -0.049 0.000 0.942 119 L CA -0.576 54.236 54.840 -0.046 0.000 0.855 119 L CB 2.177 44.203 42.059 -0.056 0.000 1.374 119 L HN -0.253 nan 8.230 nan 0.000 0.411 120 I N 4.980 125.514 120.570 -0.060 0.000 2.474 120 I HA 0.506 4.652 4.170 -0.040 0.000 0.294 120 I C -0.681 175.375 176.117 -0.101 0.000 1.005 120 I CA -0.499 60.763 61.300 -0.065 0.000 1.113 120 I CB 1.895 39.861 38.000 -0.057 0.000 1.289 120 I HN 0.427 nan 8.210 nan 0.000 0.436 121 I N 5.579 126.076 120.570 -0.121 0.000 2.354 121 I HA 0.610 4.756 4.170 -0.040 0.000 0.286 121 I C 0.037 176.077 176.117 -0.129 0.000 1.007 121 I CA -0.366 60.777 61.300 -0.262 0.000 1.167 121 I CB 1.454 39.169 38.000 -0.477 0.000 1.320 121 I HN 0.588 nan 8.210 nan 0.000 0.458 122 A N 5.153 127.937 122.820 -0.061 0.000 2.330 122 A HA 0.467 4.763 4.320 -0.040 0.000 0.329 122 A C -0.833 177.008 177.584 0.428 0.000 1.135 122 A CA -0.626 51.538 52.037 0.211 0.000 0.817 122 A CB 1.409 20.471 19.000 0.103 0.000 1.269 122 A HN 0.699 nan 8.150 nan 0.000 0.469 123 D N 0.921 121.730 120.400 0.681 0.000 2.264 123 D HA 0.188 4.804 4.640 -0.040 0.000 0.250 123 D C 1.295 177.692 176.300 0.162 0.000 1.113 123 D CA 0.520 54.744 54.000 0.374 0.000 0.871 123 D CB 1.351 42.182 40.800 0.051 0.000 1.167 123 D HN 0.481 nan 8.370 nan 0.000 0.447 124 S N 1.990 117.782 115.700 0.153 0.000 2.474 124 S HA -0.142 4.304 4.470 -0.040 0.000 0.235 124 S C 1.728 176.355 174.600 0.044 0.000 0.997 124 S CA 0.913 59.166 58.200 0.088 0.000 0.949 124 S CB 0.191 63.444 63.200 0.088 0.000 0.766 124 S HN 0.364 nan 8.310 nan 0.000 0.517 125 S N 1.491 117.208 115.700 0.028 0.000 2.452 125 S HA 0.170 4.616 4.470 -0.040 0.000 0.225 125 S C 2.043 176.556 174.600 -0.144 0.000 1.057 125 S CA -0.126 58.077 58.200 0.006 0.000 0.949 125 S CB -0.226 63.066 63.200 0.153 0.000 0.836 125 S HN 0.537 nan 8.310 nan 0.000 0.518 126 R N -0.381 119.901 120.500 -0.362 0.000 2.115 126 R HA 0.048 4.364 4.340 -0.040 0.000 0.226 126 R C 0.763 176.776 176.300 -0.478 0.000 1.100 126 R CA 1.342 57.059 56.100 -0.638 0.000 0.980 126 R CB -0.248 29.352 30.300 -1.165 0.000 0.875 126 R HN 0.601 nan 8.270 nan 0.000 0.445 127 H N -0.819 118.226 119.070 -0.043 0.000 2.512 127 H HA 0.234 4.792 4.556 0.002 0.000 0.276 127 H C 0.879 176.200 175.328 -0.012 0.000 1.126 127 H CA -0.354 55.679 56.048 -0.025 0.000 1.060 127 H CB 0.685 30.445 29.762 -0.003 0.000 1.646 127 H HN 0.003 nan 8.280 nan 0.000 0.571 128 K N 0.525 120.956 120.400 0.051 0.000 2.097 128 K HA -0.100 4.196 4.320 -0.040 0.000 0.206 128 K C 2.304 178.924 176.600 0.034 0.000 1.049 128 K CA 1.266 57.575 56.287 0.036 0.000 0.933 128 K CB -0.075 32.433 32.500 0.013 0.000 0.717 128 K HN 0.364 nan 8.250 nan 0.000 0.442 129 G N 2.234 111.053 108.800 0.031 0.000 2.418 129 G HA2 -0.212 3.724 3.960 -0.040 0.000 0.217 129 G HA3 -0.212 3.724 3.960 -0.040 0.000 0.217 129 G C 1.506 176.422 174.900 0.027 0.000 1.158 129 G CA 0.963 46.077 45.100 0.023 0.000 0.771 129 G HN 0.446 nan 8.290 nan 0.000 0.545 130 I N -2.012 118.584 120.570 0.044 0.000 3.793 130 I HA 0.186 4.332 4.170 -0.040 0.000 0.315 130 I C 1.824 177.951 176.117 0.016 0.000 1.275 130 I CA 0.176 61.490 61.300 0.024 0.000 1.214 130 I CB -0.189 37.819 38.000 0.013 0.000 1.018 130 I HN 0.041 nan 8.210 nan 0.000 0.439 131 N N 2.973 121.690 118.700 0.028 0.000 2.069 131 N HA -0.293 4.423 4.740 -0.040 0.000 0.191 131 N C 1.883 177.395 175.510 0.004 0.000 1.031 131 N CA 1.844 54.905 53.050 0.019 0.000 0.852 131 N CB -0.040 38.462 38.487 0.026 0.000 1.018 131 N HN 0.497 nan 8.380 nan 0.000 0.423 132 K N 0.828 121.230 120.400 0.004 0.000 2.044 132 K HA -0.181 4.116 4.320 -0.040 0.000 0.210 132 K C 1.794 178.391 176.600 -0.005 0.000 1.049 132 K CA 1.730 58.016 56.287 -0.001 0.000 0.927 132 K CB -0.033 32.468 32.500 0.000 0.000 0.713 132 K HN 0.292 nan 8.250 nan 0.000 0.443 133 E N 0.502 120.699 120.200 -0.005 0.000 2.072 133 E HA -0.164 4.162 4.350 -0.040 0.000 0.191 133 E C 2.109 178.700 176.600 -0.015 0.000 0.985 133 E CA 1.178 57.572 56.400 -0.009 0.000 0.801 133 E CB -0.050 29.645 29.700 -0.009 0.000 0.750 133 E HN 0.293 nan 8.360 nan 0.000 0.452 134 L N 0.799 122.011 121.223 -0.019 0.000 2.083 134 L HA -0.196 4.121 4.340 -0.040 0.000 0.209 134 L C 1.898 178.754 176.870 -0.023 0.000 1.083 134 L CA 1.180 56.003 54.840 -0.028 0.000 0.752 134 L CB -0.400 41.636 42.059 -0.037 0.000 0.899 134 L HN 0.132 nan 8.230 nan 0.000 0.433 135 N N -0.468 118.221 118.700 -0.018 0.000 2.309 135 N HA -0.146 4.570 4.740 -0.040 0.000 0.182 135 N C 1.652 177.152 175.510 -0.016 0.000 1.018 135 N CA 0.624 53.663 53.050 -0.017 0.000 0.876 135 N CB 0.094 38.573 38.487 -0.014 0.000 0.972 135 N HN 0.135 nan 8.380 nan 0.000 0.434 136 K N 0.561 120.953 120.400 -0.014 0.000 2.147 136 K HA -0.021 4.275 4.320 -0.040 0.000 0.205 136 K C 1.694 178.286 176.600 -0.013 0.000 1.049 136 K CA 0.818 57.098 56.287 -0.012 0.000 0.936 136 K CB -0.198 32.296 32.500 -0.010 0.000 0.722 136 K HN 0.373 nan 8.250 nan 0.000 0.446 137 I N 0.048 120.609 120.570 -0.016 0.000 2.339 137 I HA -0.071 4.075 4.170 -0.040 0.000 0.245 137 I C 0.876 176.982 176.117 -0.017 0.000 1.096 137 I CA 0.376 61.667 61.300 -0.016 0.000 1.408 137 I CB 0.096 38.085 38.000 -0.019 0.000 1.092 137 I HN -0.030 nan 8.210 nan 0.000 0.423 138 A N -0.461 122.346 122.820 -0.021 0.000 2.597 138 A HA 0.548 4.844 4.320 -0.040 0.000 0.292 138 A C -2.747 174.820 177.584 -0.028 0.000 1.057 138 A CA -0.989 51.034 52.037 -0.024 0.000 0.674 138 A CB 0.249 19.234 19.000 -0.025 0.000 1.278 138 A HN -0.203 nan 8.150 nan 0.000 0.416 139 P HA 0.177 nan 4.420 nan 0.000 0.260 139 P C -0.461 176.813 177.300 -0.044 0.000 1.172 139 P CA 1.035 64.114 63.100 -0.035 0.000 0.760 139 P CB 0.384 32.062 31.700 -0.036 0.000 0.773 140 T N 4.598 119.125 114.554 -0.045 0.000 2.841 140 T HA 0.437 4.764 4.350 -0.040 0.000 0.285 140 T C -0.132 174.530 174.700 -0.063 0.000 0.991 140 T CA -0.525 61.542 62.100 -0.054 0.000 0.966 140 T CB 0.469 69.313 68.868 -0.040 0.000 0.962 140 T HN 0.126 nan 8.240 nan 0.000 0.438 141 L N 2.475 123.640 121.223 -0.097 0.000 2.292 141 L HA 0.567 4.883 4.340 -0.040 0.000 0.284 141 L C 0.570 177.375 176.870 -0.109 0.000 1.065 141 L CA -0.553 54.218 54.840 -0.115 0.000 0.806 141 L CB 1.474 43.428 42.059 -0.175 0.000 1.175 141 L HN 0.540 nan 8.230 nan 0.000 0.431 142 S N 4.994 120.658 115.700 -0.061 0.000 2.520 142 S HA 0.679 5.125 4.470 -0.040 0.000 0.324 142 S C -0.680 173.923 174.600 0.005 0.000 1.069 142 S CA -0.556 57.641 58.200 -0.005 0.000 1.121 142 S CB 0.073 63.286 63.200 0.021 0.000 0.971 142 S HN 0.434 nan 8.310 nan 0.000 0.463 143 L N 3.739 124.985 121.223 0.038 0.000 2.333 143 L HA 0.580 4.897 4.340 -0.040 0.000 0.263 143 L C -0.105 176.933 176.870 0.280 0.000 1.014 143 L CA -1.154 53.743 54.840 0.094 0.000 0.820 143 L CB 1.993 44.024 42.059 -0.047 0.000 1.352 143 L HN 0.424 nan 8.230 nan 0.000 0.421 144 K N 0.398 120.932 120.400 0.223 0.000 2.350 144 K HA 0.242 4.538 4.320 -0.040 0.000 0.279 144 K C 0.167 176.906 176.600 0.231 0.000 1.027 144 K CA 0.056 56.464 56.287 0.202 0.000 0.969 144 K CB 1.383 33.964 32.500 0.135 0.000 0.954 144 K HN 0.630 nan 8.250 nan 0.000 0.474 145 S N 2.265 118.036 115.700 0.119 0.000 4.736 145 S HA -0.015 4.431 4.470 -0.040 0.000 0.170 145 S C 1.152 175.748 174.600 -0.007 0.000 1.074 145 S CA -0.426 57.747 58.200 -0.044 0.000 1.250 145 S CB -0.683 62.283 63.200 -0.390 0.000 1.772 145 S HN 0.616 nan 8.310 nan 0.000 0.633 146 F N 4.006 123.864 119.950 -0.154 0.000 2.120 146 F HA -0.052 4.460 4.527 -0.026 0.000 0.300 146 F C 1.522 177.288 175.800 -0.057 0.000 1.095 146 F CA 2.584 60.506 58.000 -0.129 0.000 1.249 146 F CB -0.118 38.789 39.000 -0.156 0.000 0.995 146 F HN 0.498 nan 8.300 nan 0.000 0.480 147 D N -0.604 119.816 120.400 0.033 0.000 2.388 147 D HA 0.188 4.804 4.640 -0.040 0.000 0.221 147 D C 0.666 176.971 176.300 0.009 0.000 1.133 147 D CA 0.222 54.186 54.000 -0.061 0.000 0.831 147 D CB -0.652 40.163 40.800 0.025 0.000 0.962 147 D HN 0.221 nan 8.370 nan 0.000 0.502 148 G N 0.518 109.348 108.800 0.049 0.000 2.389 148 G HA2 0.448 4.384 3.960 -0.040 0.000 0.328 148 G HA3 0.448 4.384 3.960 -0.040 0.000 0.328 148 G C -0.129 174.889 174.900 0.196 0.000 1.133 148 G CA -0.600 44.566 45.100 0.111 0.000 0.891 148 G HN 0.190 nan 8.290 nan 0.000 0.485 149 D N -0.112 120.413 120.400 0.209 0.000 2.425 149 D HA 0.026 4.643 4.640 -0.040 0.000 0.274 149 D C 1.257 177.744 176.300 0.311 0.000 1.242 149 D CA -0.635 53.527 54.000 0.272 0.000 1.060 149 D CB 0.196 41.115 40.800 0.198 0.000 1.112 149 D HN 0.298 nan 8.370 nan 0.000 0.561 150 Y N 0.100 120.369 120.300 -0.051 0.000 2.145 150 Y HA -0.092 4.435 4.550 -0.039 0.000 0.286 150 Y C 2.074 178.000 175.900 0.043 0.000 1.145 150 Y CA 1.945 59.908 58.100 -0.227 0.000 1.148 150 Y CB -0.076 38.169 38.460 -0.358 0.000 0.981 150 Y HN 0.252 nan 8.280 nan 0.000 0.507 151 K N -0.194 120.216 120.400 0.016 0.000 2.097 151 K HA -0.198 4.098 4.320 -0.040 0.000 0.205 151 K C 2.097 178.689 176.600 -0.013 0.000 1.050 151 K CA 1.727 57.990 56.287 -0.041 0.000 0.938 151 K CB -0.215 32.327 32.500 0.070 0.000 0.718 151 K HN 0.495 nan 8.250 nan 0.000 0.442 152 Q N 0.466 120.299 119.800 0.055 0.000 2.119 152 Q HA -0.084 4.232 4.340 -0.040 0.000 0.201 152 Q C 1.856 177.909 176.000 0.089 0.000 0.972 152 Q CA 0.952 56.802 55.803 0.077 0.000 0.847 152 Q CB -0.025 28.773 28.738 0.100 0.000 0.903 152 Q HN 0.327 nan 8.270 nan 0.000 0.433 153 N N 0.514 119.274 118.700 0.100 0.000 2.188 153 N HA -0.089 4.627 4.740 -0.040 0.000 0.184 153 N C 1.780 177.326 175.510 0.060 0.000 1.018 153 N CA 0.976 54.092 53.050 0.111 0.000 0.858 153 N CB 0.036 38.629 38.487 0.176 0.000 0.989 153 N HN 0.273 nan 8.380 nan 0.000 0.426 154 I N 1.379 121.908 120.570 -0.069 0.000 2.394 154 I HA -0.191 3.955 4.170 -0.040 0.000 0.251 154 I C 1.551 177.721 176.117 0.089 0.000 1.136 154 I CA 0.658 61.925 61.300 -0.056 0.000 1.425 154 I CB -0.212 37.657 38.000 -0.218 0.000 1.079 154 I HN 0.040 nan 8.210 nan 0.000 0.425 155 N N 0.584 119.321 118.700 0.062 0.000 2.188 155 N HA -0.119 4.597 4.740 -0.040 0.000 0.184 155 N C 2.013 177.577 175.510 0.090 0.000 1.018 155 N CA 1.242 54.337 53.050 0.076 0.000 0.858 155 N CB -0.255 38.266 38.487 0.057 0.000 0.989 155 N HN 0.191 nan 8.380 nan 0.000 0.426 156 S N 0.504 116.279 115.700 0.124 0.000 2.368 156 S HA -0.063 4.383 4.470 -0.040 0.000 0.224 156 S C 1.657 176.328 174.600 0.120 0.000 1.029 156 S CA 0.421 58.701 58.200 0.134 0.000 0.988 156 S CB -0.342 63.013 63.200 0.257 0.000 0.838 156 S HN 0.402 nan 8.310 nan 0.000 0.462 157 F N 2.659 122.632 119.950 0.039 0.000 2.126 157 F HA -0.152 4.350 4.527 -0.040 0.000 0.299 157 F C 1.973 177.770 175.800 -0.006 0.000 1.096 157 F CA 1.508 59.516 58.000 0.015 0.000 1.255 157 F CB -0.246 38.742 39.000 -0.021 0.000 0.997 157 F HN 0.033 nan 8.300 nan 0.000 0.479 158 K N -0.450 119.967 120.400 0.029 0.000 2.057 158 K HA -0.139 4.157 4.320 -0.040 0.000 0.207 158 K C 1.971 178.486 176.600 -0.141 0.000 1.049 158 K CA 1.986 58.233 56.287 -0.067 0.000 0.931 158 K CB -0.631 31.902 32.500 0.055 0.000 0.714 158 K HN 0.261 nan 8.250 nan 0.000 0.440 159 T N 1.699 116.198 114.554 -0.092 0.000 2.746 159 T HA -0.093 4.234 4.350 -0.040 0.000 0.267 159 T C 1.916 176.520 174.700 -0.159 0.000 1.039 159 T CA 1.092 63.132 62.100 -0.100 0.000 1.142 159 T CB -0.180 68.647 68.868 -0.068 0.000 0.866 159 T HN 0.130 nan 8.240 nan 0.000 0.444 160 I N 1.332 121.774 120.570 -0.212 0.000 2.179 160 I HA -0.181 3.965 4.170 -0.040 0.000 0.242 160 I C 2.926 178.878 176.117 -0.276 0.000 1.088 160 I CA 1.107 62.261 61.300 -0.243 0.000 1.357 160 I CB -0.487 37.367 38.000 -0.244 0.000 1.051 160 I HN 0.189 nan 8.210 nan 0.000 0.409 161 A N 0.626 123.197 122.820 -0.415 0.000 1.908 161 A HA -0.286 4.010 4.320 -0.040 0.000 0.218 161 A C 2.399 179.868 177.584 -0.192 0.000 1.181 161 A CA 2.063 53.887 52.037 -0.355 0.000 0.627 161 A CB -0.568 18.153 19.000 -0.465 0.000 0.818 161 A HN 0.365 nan 8.150 nan 0.000 0.445 162 K N -0.438 119.867 120.400 -0.159 0.000 2.057 162 K HA -0.056 4.240 4.320 -0.040 0.000 0.206 162 K C 2.154 178.700 176.600 -0.090 0.000 1.050 162 K CA 1.134 57.361 56.287 -0.100 0.000 0.935 162 K CB -0.340 32.113 32.500 -0.078 0.000 0.715 162 K HN 0.358 nan 8.250 nan 0.000 0.439 163 A N 1.059 123.816 122.820 -0.105 0.000 1.978 163 A HA -0.109 4.187 4.320 -0.040 0.000 0.220 163 A C 1.753 179.288 177.584 -0.083 0.000 1.170 163 A CA 1.243 53.225 52.037 -0.092 0.000 0.636 163 A CB -0.360 18.575 19.000 -0.108 0.000 0.810 163 A HN 0.353 nan 8.150 nan 0.000 0.448 164 L N -1.179 119.988 121.223 -0.094 0.000 2.700 164 L HA 0.139 4.456 4.340 -0.040 0.000 0.234 164 L C 0.612 177.445 176.870 -0.061 0.000 1.156 164 L CA 0.103 54.897 54.840 -0.076 0.000 0.946 164 L CB -0.433 41.575 42.059 -0.086 0.000 1.216 164 L HN 0.510 nan 8.230 nan 0.000 0.493 165 N N 2.106 120.771 118.700 -0.059 0.000 2.725 165 N HA -0.233 4.483 4.740 -0.040 0.000 0.251 165 N C 0.071 175.556 175.510 -0.042 0.000 1.031 165 N CA 0.880 53.904 53.050 -0.044 0.000 0.720 165 N CB -0.723 37.744 38.487 -0.032 0.000 0.930 165 N HN 0.389 nan 8.380 nan 0.000 0.543 166 K N -0.270 120.095 120.400 -0.058 0.000 2.972 166 K HA 0.119 4.415 4.320 -0.040 0.000 0.209 166 K C 0.791 177.358 176.600 -0.055 0.000 1.128 166 K CA -0.218 56.038 56.287 -0.051 0.000 1.024 166 K CB 0.484 32.947 32.500 -0.062 0.000 0.754 166 K HN 0.334 nan 8.250 nan 0.000 0.454 167 E N 2.004 122.176 120.200 -0.047 0.000 2.058 167 E HA -0.239 4.088 4.350 -0.040 0.000 0.194 167 E C 1.826 178.425 176.600 -0.002 0.000 0.997 167 E CA 1.476 57.855 56.400 -0.035 0.000 0.801 167 E CB 0.288 29.972 29.700 -0.026 0.000 0.746 167 E HN 0.192 nan 8.360 nan 0.000 0.450 168 K N 0.330 120.733 120.400 0.005 0.000 2.057 168 K HA -0.222 4.074 4.320 -0.040 0.000 0.207 168 K C 1.922 178.545 176.600 0.038 0.000 1.049 168 K CA 1.832 58.131 56.287 0.021 0.000 0.931 168 K CB 0.039 32.548 32.500 0.015 0.000 0.714 168 K HN 0.016 nan 8.250 nan 0.000 0.440 169 E N -0.299 119.921 120.200 0.033 0.000 2.077 169 E HA -0.119 4.207 4.350 -0.040 0.000 0.193 169 E C 1.901 178.567 176.600 0.109 0.000 0.989 169 E CA 1.416 57.850 56.400 0.057 0.000 0.800 169 E CB -0.385 29.340 29.700 0.041 0.000 0.746 169 E HN 0.549 nan 8.360 nan 0.000 0.452 170 G N 0.578 109.435 108.800 0.096 0.000 2.408 170 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.217 170 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.217 170 G C 1.308 176.367 174.900 0.267 0.000 1.150 170 G CA 0.692 45.927 45.100 0.225 0.000 0.776 170 G HN 0.227 nan 8.290 nan 0.000 0.542 171 E N 0.034 120.319 120.200 0.142 0.000 2.077 171 E HA -0.109 4.217 4.350 -0.040 0.000 0.193 171 E C 2.335 178.997 176.600 0.103 0.000 0.989 171 E CA 1.081 57.549 56.400 0.114 0.000 0.800 171 E CB -0.076 29.666 29.700 0.070 0.000 0.746 171 E HN 0.449 nan 8.360 nan 0.000 0.452 172 K N 0.924 121.379 120.400 0.091 0.000 2.025 172 K HA -0.201 4.095 4.320 -0.040 0.000 0.207 172 K C 2.292 178.941 176.600 0.082 0.000 1.049 172 K CA 1.179 57.510 56.287 0.073 0.000 0.933 172 K CB 0.047 32.584 32.500 0.062 0.000 0.714 172 K HN -0.150 nan 8.250 nan 0.000 0.438 173 R N 1.072 121.639 120.500 0.112 0.000 2.081 173 R HA -0.035 4.281 4.340 -0.040 0.000 0.235 173 R C 2.085 178.412 176.300 0.046 0.000 1.131 173 R CA 1.446 57.598 56.100 0.086 0.000 0.960 173 R CB -0.589 29.795 30.300 0.139 0.000 0.856 173 R HN 0.284 nan 8.270 nan 0.000 0.436 174 L N -0.362 120.901 121.223 0.066 0.000 2.141 174 L HA -0.010 4.306 4.340 -0.040 0.000 0.209 174 L C 2.409 179.337 176.870 0.097 0.000 1.094 174 L CA 1.113 55.983 54.840 0.050 0.000 0.763 174 L CB -0.548 41.559 42.059 0.080 0.000 0.908 174 L HN 0.331 nan 8.230 nan 0.000 0.437 175 A N -0.201 122.666 122.820 0.079 0.000 1.902 175 A HA -0.255 4.041 4.320 -0.040 0.000 0.217 175 A C 2.260 179.872 177.584 0.047 0.000 1.181 175 A CA 1.770 53.842 52.037 0.059 0.000 0.623 175 A CB -0.477 18.551 19.000 0.047 0.000 0.818 175 A HN 0.459 nan 8.150 nan 0.000 0.443 176 E N -0.951 119.280 120.200 0.051 0.000 2.058 176 E HA -0.319 4.007 4.350 -0.040 0.000 0.194 176 E C 1.904 178.529 176.600 0.041 0.000 0.997 176 E CA 1.651 58.072 56.400 0.035 0.000 0.801 176 E CB -0.305 29.420 29.700 0.041 0.000 0.746 176 E HN 0.802 nan 8.360 nan 0.000 0.450 177 H N 0.865 119.923 119.070 -0.020 0.000 2.290 177 H HA -0.139 4.394 4.556 -0.038 0.000 0.298 177 H C 1.664 177.008 175.328 0.028 0.000 1.087 177 H CA 2.397 58.440 56.048 -0.008 0.000 1.291 177 H CB -0.181 29.550 29.762 -0.052 0.000 1.369 177 H HN 0.201 nan 8.280 nan 0.000 0.492 178 D N 0.046 120.434 120.400 -0.021 0.000 2.144 178 D HA -0.130 4.487 4.640 -0.040 0.000 0.199 178 D C 2.128 178.379 176.300 -0.081 0.000 0.984 178 D CA 1.089 55.058 54.000 -0.053 0.000 0.834 178 D CB -0.223 40.607 40.800 0.050 0.000 0.955 178 D HN 0.422 nan 8.370 nan 0.000 0.465 179 K N 0.102 120.464 120.400 -0.063 0.000 2.057 179 K HA -0.129 4.168 4.320 -0.040 0.000 0.207 179 K C 2.056 178.571 176.600 -0.141 0.000 1.049 179 K CA 0.555 56.795 56.287 -0.079 0.000 0.931 179 K CB -0.133 32.334 32.500 -0.056 0.000 0.714 179 K HN -0.023 nan 8.250 nan 0.000 0.440 180 L N 1.316 122.432 121.223 -0.179 0.000 2.017 180 L HA -0.154 4.162 4.340 -0.040 0.000 0.208 180 L C 1.933 178.608 176.870 -0.326 0.000 1.073 180 L CA 1.479 56.133 54.840 -0.310 0.000 0.745 180 L CB -0.412 41.498 42.059 -0.249 0.000 0.894 180 L HN 0.216 nan 8.230 nan 0.000 0.432 181 I N 0.131 120.582 120.570 -0.198 0.000 2.264 181 I HA -0.299 3.848 4.170 -0.040 0.000 0.248 181 I C 2.164 178.257 176.117 -0.041 0.000 1.111 181 I CA 1.272 62.545 61.300 -0.045 0.000 1.382 181 I CB -1.485 36.468 38.000 -0.078 0.000 1.060 181 I HN 0.435 nan 8.210 nan 0.000 0.418 182 N N 0.810 119.459 118.700 -0.086 0.000 2.270 182 N HA -0.169 4.547 4.740 -0.040 0.000 0.181 182 N C 1.863 177.329 175.510 -0.074 0.000 1.016 182 N CA 0.782 53.792 53.050 -0.067 0.000 0.870 182 N CB -0.102 38.350 38.487 -0.058 0.000 0.979 182 N HN 0.439 nan 8.380 nan 0.000 0.431 183 K N 0.229 120.551 120.400 -0.131 0.000 2.026 183 K HA -0.150 4.146 4.320 -0.040 0.000 0.208 183 K C 1.591 178.146 176.600 -0.074 0.000 1.048 183 K CA 1.194 57.393 56.287 -0.148 0.000 0.929 183 K CB -0.106 32.243 32.500 -0.253 0.000 0.713 183 K HN 0.042 nan 8.250 nan 0.000 0.439 184 Y N 1.388 121.667 120.300 -0.036 0.000 2.242 184 Y HA -0.151 4.375 4.550 -0.040 0.000 0.291 184 Y C 2.345 178.219 175.900 -0.043 0.000 1.137 184 Y CA 1.250 59.334 58.100 -0.027 0.000 1.181 184 Y CB -0.522 37.935 38.460 -0.004 0.000 0.989 184 Y HN 0.113 nan 8.280 nan 0.000 0.527 185 K N 0.337 120.790 120.400 0.089 0.000 2.044 185 K HA -0.229 4.067 4.320 -0.040 0.000 0.210 185 K C 1.378 177.958 176.600 -0.033 0.000 1.049 185 K CA 2.139 58.420 56.287 -0.011 0.000 0.927 185 K CB -0.204 32.258 32.500 -0.062 0.000 0.713 185 K HN 0.177 nan 8.250 nan 0.000 0.443 186 D N 0.535 120.920 120.400 -0.026 0.000 2.264 186 D HA -0.104 4.512 4.640 -0.040 0.000 0.208 186 D C 1.488 177.773 176.300 -0.026 0.000 0.966 186 D CA 0.851 54.829 54.000 -0.037 0.000 0.864 186 D CB 0.108 40.886 40.800 -0.037 0.000 0.933 186 D HN 0.300 nan 8.370 nan 0.000 0.499 187 E N -0.092 120.112 120.200 0.007 0.000 2.447 187 E HA 0.089 4.416 4.350 -0.040 0.000 0.195 187 E C 0.615 177.198 176.600 -0.029 0.000 1.028 187 E CA -0.125 56.281 56.400 0.009 0.000 0.876 187 E CB 0.758 30.498 29.700 0.067 0.000 0.885 187 E HN 0.353 nan 8.360 nan 0.000 0.500 188 I N 2.276 122.824 120.570 -0.035 0.000 2.436 188 I HA -0.012 4.134 4.170 -0.040 0.000 0.289 188 I C 1.498 177.530 176.117 -0.143 0.000 1.083 188 I CA 0.216 61.461 61.300 -0.091 0.000 1.372 188 I CB 0.643 38.652 38.000 0.016 0.000 1.408 188 I HN -0.258 nan 8.210 nan 0.000 0.516 189 K N 4.978 125.232 120.400 -0.244 0.000 2.418 189 K HA 0.079 4.375 4.320 -0.040 0.000 0.195 189 K C 0.101 176.655 176.600 -0.077 0.000 1.035 189 K CA 0.258 56.445 56.287 -0.167 0.000 1.003 189 K CB 0.044 32.443 32.500 -0.169 0.000 0.793 189 K HN 0.283 nan 8.250 nan 0.000 0.494 190 F N 2.516 122.478 119.950 0.020 0.000 2.602 190 F HA -0.078 4.425 4.527 -0.040 0.000 0.367 190 F C 1.069 176.848 175.800 -0.035 0.000 1.126 190 F CA -0.870 57.154 58.000 0.039 0.000 1.321 190 F CB -0.074 39.034 39.000 0.180 0.000 1.094 190 F HN -0.025 nan 8.300 nan 0.000 0.594 191 D N 3.225 123.750 120.400 0.208 0.000 2.363 191 D HA -0.004 4.612 4.640 -0.040 0.000 0.263 191 D C 1.105 177.429 176.300 0.039 0.000 1.258 191 D CA -0.108 53.937 54.000 0.075 0.000 0.907 191 D CB 0.595 41.433 40.800 0.064 0.000 1.107 191 D HN 0.272 nan 8.370 nan 0.000 0.495 192 R N 3.389 123.856 120.500 -0.055 0.000 2.285 192 R HA -0.030 4.286 4.340 -0.040 0.000 0.213 192 R C 0.702 176.992 176.300 -0.017 0.000 1.068 192 R CA 0.247 56.283 56.100 -0.106 0.000 1.004 192 R CB -0.349 29.826 30.300 -0.209 0.000 0.873 192 R HN 0.499 nan 8.270 nan 0.000 0.467 193 N N 1.211 119.908 118.700 -0.004 0.000 2.515 193 N HA -0.065 4.651 4.740 -0.040 0.000 0.185 193 N C -0.006 175.513 175.510 0.015 0.000 1.109 193 N CA 0.407 53.460 53.050 0.005 0.000 0.903 193 N CB 0.150 38.636 38.487 -0.001 0.000 0.969 193 N HN 0.358 nan 8.380 nan 0.000 0.450 194 Q N 1.316 121.133 119.800 0.029 0.000 2.344 194 Q HA 0.156 4.472 4.340 -0.040 0.000 0.253 194 Q C -0.250 175.770 176.000 0.034 0.000 1.050 194 Q CA 0.090 55.902 55.803 0.015 0.000 0.912 194 Q CB 0.812 29.549 28.738 -0.002 0.000 1.258 194 Q HN 0.049 nan 8.270 nan 0.000 0.443 195 K N 1.254 121.661 120.400 0.012 0.000 2.382 195 K HA 0.239 4.536 4.320 -0.040 0.000 0.275 195 K C -0.467 176.122 176.600 -0.018 0.000 1.009 195 K CA -0.214 56.084 56.287 0.019 0.000 0.970 195 K CB 1.122 33.625 32.500 0.005 0.000 0.934 195 K HN 0.255 nan 8.250 nan 0.000 0.479 196 V N 4.391 124.294 119.914 -0.019 0.000 2.513 196 V HA 0.364 4.460 4.120 -0.040 0.000 0.299 196 V C -1.383 174.655 176.094 -0.092 0.000 1.035 196 V CA -1.004 61.237 62.300 -0.099 0.000 0.889 196 V CB 1.563 33.270 31.823 -0.193 0.000 0.988 196 V HN 0.556 nan 8.190 nan 0.000 0.440 197 L N 9.937 131.092 121.223 -0.114 0.000 2.294 197 L HA 0.739 5.055 4.340 -0.040 0.000 0.283 197 L C -2.532 174.261 176.870 -0.129 0.000 1.015 197 L CA -1.635 53.150 54.840 -0.093 0.000 0.831 197 L CB 1.956 43.971 42.059 -0.075 0.000 1.217 197 L HN 0.500 nan 8.230 nan 0.000 0.420 198 P HA 0.617 nan 4.420 nan 0.000 0.290 198 P C -1.457 175.725 177.300 -0.196 0.000 1.276 198 P CA -0.377 62.616 63.100 -0.179 0.000 0.808 198 P CB 1.914 33.547 31.700 -0.112 0.000 0.966 199 A N 2.353 124.995 122.820 -0.296 0.000 2.601 199 A HA 0.650 4.946 4.320 -0.040 0.000 0.291 199 A C -0.652 176.727 177.584 -0.342 0.000 1.075 199 A CA -0.559 51.327 52.037 -0.253 0.000 0.671 199 A CB 1.152 20.076 19.000 -0.126 0.000 1.277 199 A HN 0.387 nan 8.150 nan 0.000 0.417 200 V N -1.403 118.347 119.914 -0.274 0.000 3.093 200 V HA 0.897 4.993 4.120 -0.040 0.000 0.320 200 V C -0.109 175.839 176.094 -0.242 0.000 1.093 200 V CA -0.839 61.300 62.300 -0.268 0.000 1.016 200 V CB 1.439 33.140 31.823 -0.205 0.000 1.096 200 V HN 0.912 nan 8.190 nan 0.000 0.452 201 V N 1.675 121.419 119.914 -0.283 0.000 2.465 201 V HA 0.836 4.932 4.120 -0.040 0.000 0.279 201 V C 0.435 176.444 176.094 -0.142 0.000 1.045 201 V CA 0.528 62.668 62.300 -0.265 0.000 0.938 201 V CB 0.535 32.120 31.823 -0.395 0.000 0.986 201 V HN 1.504 nan 8.190 nan 0.000 0.467 202 A N 4.932 127.698 122.820 -0.090 0.000 2.532 202 A HA 0.658 4.954 4.320 -0.040 0.000 0.296 202 A C -0.056 177.514 177.584 -0.023 0.000 1.058 202 A CA -0.492 51.518 52.037 -0.045 0.000 0.729 202 A CB 1.065 20.048 19.000 -0.028 0.000 1.285 202 A HN 1.222 nan 8.150 nan 0.000 0.396 203 K N 1.358 121.751 120.400 -0.012 0.000 4.040 203 K HA -0.073 4.223 4.320 -0.040 0.000 0.279 203 K C 0.686 177.285 176.600 -0.002 0.000 0.890 203 K CA 1.445 57.731 56.287 -0.001 0.000 0.782 203 K CB -2.322 30.185 32.500 0.011 0.000 1.613 203 K HN 2.622 nan 8.250 nan 0.000 0.440 204 A N -0.986 121.829 122.820 -0.008 0.000 3.100 204 A HA -0.227 4.069 4.320 -0.040 0.000 0.268 204 A C 0.913 178.496 177.584 -0.001 0.000 1.227 204 A CA 2.160 54.192 52.037 -0.009 0.000 0.967 204 A CB -1.819 17.180 19.000 -0.002 0.000 1.066 204 A HN 1.738 nan 8.150 nan 0.000 0.787 205 G N -2.418 106.381 108.800 -0.002 0.000 3.183 205 G HA2 0.645 4.581 3.960 -0.040 0.000 0.247 205 G HA3 0.645 4.581 3.960 -0.040 0.000 0.247 205 G C -0.754 174.147 174.900 0.002 0.000 1.211 205 G CA -0.450 44.660 45.100 0.017 0.000 0.835 205 G HN 0.692 nan 8.290 nan 0.000 0.604 206 L N 0.326 121.559 121.223 0.016 0.000 2.346 206 L HA 0.513 4.829 4.340 -0.040 0.000 0.276 206 L C -1.045 175.814 176.870 -0.018 0.000 1.006 206 L CA -0.814 54.018 54.840 -0.013 0.000 0.817 206 L CB 2.123 44.199 42.059 0.029 0.000 1.272 206 L HN 0.317 nan 8.230 nan 0.000 0.421 207 L N 3.590 124.789 121.223 -0.040 0.000 2.270 207 L HA 0.563 4.879 4.340 -0.040 0.000 0.286 207 L C 0.229 177.101 176.870 0.004 0.000 1.059 207 L CA 0.020 54.854 54.840 -0.010 0.000 0.839 207 L CB 0.809 42.854 42.059 -0.024 0.000 1.221 207 L HN 0.654 nan 8.230 nan 0.000 0.431 208 A N 4.397 127.249 122.820 0.054 0.000 2.327 208 A HA 0.374 4.670 4.320 -0.040 0.000 0.283 208 A C -0.427 177.264 177.584 0.179 0.000 1.127 208 A CA -0.341 51.742 52.037 0.078 0.000 0.810 208 A CB 0.064 19.089 19.000 0.043 0.000 1.066 208 A HN 0.797 nan 8.150 nan 0.000 0.492 209 H N 2.688 121.721 119.070 -0.063 0.000 2.640 209 H HA 0.239 4.771 4.556 -0.040 0.000 0.297 209 H C -2.195 173.100 175.328 -0.054 0.000 1.073 209 H CA -1.616 54.446 56.048 0.023 0.000 1.305 209 H CB 0.912 30.666 29.762 -0.013 0.000 1.404 209 H HN 0.504 nan 8.280 nan 0.000 0.459 210 P HA -0.052 nan 4.420 nan 0.000 0.286 210 P C 0.738 177.832 177.300 -0.345 0.000 1.293 210 P CA -0.445 62.465 63.100 -0.316 0.000 0.770 210 P CB 0.783 32.069 31.700 -0.690 0.000 1.206 211 N N -0.309 118.229 118.700 -0.271 0.000 2.453 211 N HA -0.200 4.516 4.740 -0.040 0.000 0.183 211 N C 1.067 176.561 175.510 -0.027 0.000 1.041 211 N CA 1.439 54.439 53.050 -0.083 0.000 0.900 211 N CB -1.312 37.186 38.487 0.018 0.000 0.961 211 N HN 0.526 nan 8.380 nan 0.000 0.443 212 Y N -1.042 119.301 120.300 0.072 0.000 2.457 212 Y HA 0.470 4.995 4.550 -0.041 0.000 0.263 212 Y C 0.744 176.691 175.900 0.079 0.000 1.164 212 Y CA -0.972 57.166 58.100 0.063 0.000 1.274 212 Y CB -0.923 37.559 38.460 0.038 0.000 1.097 212 Y HN 0.103 nan 8.280 nan 0.000 0.523 213 S N -0.680 115.001 115.700 -0.031 0.000 2.608 213 S HA -0.024 4.422 4.470 -0.040 0.000 0.261 213 S C 1.002 175.732 174.600 0.217 0.000 1.314 213 S CA -0.334 57.937 58.200 0.118 0.000 0.992 213 S CB 0.321 63.594 63.200 0.123 0.000 0.935 213 S HN 0.458 nan 8.310 nan 0.000 0.564 214 Y N 1.203 121.603 120.300 0.167 0.000 2.081 214 Y HA -0.173 4.355 4.550 -0.037 0.000 0.280 214 Y C 2.487 178.526 175.900 0.231 0.000 1.163 214 Y CA 2.346 60.566 58.100 0.200 0.000 1.135 214 Y CB -0.757 37.796 38.460 0.154 0.000 0.970 214 Y HN 0.486 nan 8.280 nan 0.000 0.498 215 V N 0.250 120.417 119.914 0.423 0.000 2.358 215 V HA -0.123 3.973 4.120 -0.040 0.000 0.246 215 V C 2.302 178.509 176.094 0.188 0.000 1.047 215 V CA 2.242 64.741 62.300 0.332 0.000 1.035 215 V CB -1.216 30.837 31.823 0.384 0.000 0.658 215 V HN 0.632 nan 8.190 nan 0.000 0.452 216 G N -1.215 107.677 108.800 0.154 0.000 2.446 216 G HA2 -0.373 3.563 3.960 -0.040 0.000 0.217 216 G HA3 -0.373 3.563 3.960 -0.040 0.000 0.217 216 G C 1.529 176.460 174.900 0.051 0.000 1.168 216 G CA 1.130 46.273 45.100 0.072 0.000 0.771 216 G HN 0.593 nan 8.290 nan 0.000 0.551 217 Q N -1.033 118.803 119.800 0.060 0.000 2.079 217 Q HA -0.083 4.233 4.340 -0.040 0.000 0.200 217 Q C 2.233 178.216 176.000 -0.028 0.000 0.974 217 Q CA 0.983 56.816 55.803 0.050 0.000 0.840 217 Q CB -0.270 28.531 28.738 0.105 0.000 0.898 217 Q HN 0.403 nan 8.270 nan 0.000 0.430 218 F N 1.105 120.868 119.950 -0.313 0.000 2.126 218 F HA -0.209 4.295 4.527 -0.038 0.000 0.299 218 F C 1.716 177.367 175.800 -0.247 0.000 1.096 218 F CA 1.352 59.026 58.000 -0.543 0.000 1.255 218 F CB -0.295 38.288 39.000 -0.695 0.000 0.997 218 F HN 0.073 nan 8.300 nan 0.000 0.479 219 L N 0.023 121.150 121.223 -0.159 0.000 2.046 219 L HA -0.279 4.037 4.340 -0.040 0.000 0.208 219 L C 2.531 179.415 176.870 0.023 0.000 1.077 219 L CA 1.702 56.489 54.840 -0.087 0.000 0.747 219 L CB -0.928 41.100 42.059 -0.052 0.000 0.896 219 L HN 0.297 nan 8.230 nan 0.000 0.432 220 N N 0.083 118.776 118.700 -0.013 0.000 2.166 220 N HA -0.215 4.501 4.740 -0.040 0.000 0.186 220 N C 1.657 177.129 175.510 -0.065 0.000 1.019 220 N CA 1.168 54.219 53.050 0.002 0.000 0.856 220 N CB 0.136 38.634 38.487 0.019 0.000 0.993 220 N HN 0.322 nan 8.380 nan 0.000 0.426 221 E N 0.826 120.931 120.200 -0.159 0.000 2.160 221 E HA -0.115 4.211 4.350 -0.040 0.000 0.195 221 E C 1.745 178.206 176.600 -0.233 0.000 0.991 221 E CA 0.543 56.828 56.400 -0.192 0.000 0.810 221 E CB -0.144 29.391 29.700 -0.276 0.000 0.742 221 E HN 0.510 nan 8.360 nan 0.000 0.466 222 L N -0.352 120.694 121.223 -0.295 0.000 2.612 222 L HA 0.117 4.433 4.340 -0.040 0.000 0.230 222 L C 1.283 178.033 176.870 -0.200 0.000 1.140 222 L CA 0.399 55.111 54.840 -0.214 0.000 0.896 222 L CB -0.143 41.827 42.059 -0.150 0.000 1.065 222 L HN 0.203 nan 8.230 nan 0.000 0.447 223 G N -0.561 108.149 108.800 -0.150 0.000 2.157 223 G HA2 -0.297 3.639 3.960 -0.040 0.000 0.248 223 G HA3 -0.297 3.639 3.960 -0.040 0.000 0.248 223 G C 0.157 174.925 174.900 -0.220 0.000 0.979 223 G CA -0.399 44.590 45.100 -0.184 0.000 0.650 223 G HN 0.182 nan 8.290 nan 0.000 0.529 224 F N 0.732 120.644 119.950 -0.062 0.000 2.406 224 F HA 0.542 5.045 4.527 -0.039 0.000 0.327 224 F C 1.188 176.967 175.800 -0.035 0.000 1.153 224 F CA 0.088 58.064 58.000 -0.039 0.000 1.218 224 F CB 0.775 39.751 39.000 -0.039 0.000 1.215 224 F HN -0.123 nan 8.300 nan 0.000 0.570 225 K N 1.683 122.192 120.400 0.181 0.000 2.293 225 K HA 0.261 4.557 4.320 -0.040 0.000 0.267 225 K C -1.064 175.587 176.600 0.085 0.000 1.010 225 K CA -0.688 55.656 56.287 0.095 0.000 0.875 225 K CB 0.772 33.305 32.500 0.055 0.000 1.106 225 K HN 0.517 nan 8.250 nan 0.000 0.450 226 N N 1.453 120.189 118.700 0.060 0.000 2.483 226 N HA -0.035 4.681 4.740 -0.040 0.000 0.264 226 N C 1.031 176.552 175.510 0.019 0.000 1.197 226 N CA -0.063 53.004 53.050 0.028 0.000 0.927 226 N CB 1.089 39.588 38.487 0.020 0.000 1.065 226 N HN 0.676 nan 8.380 nan 0.000 0.461 227 A N 3.349 126.170 122.820 0.002 0.000 1.978 227 A HA -0.095 4.201 4.320 -0.040 0.000 0.220 227 A C 0.896 178.487 177.584 0.011 0.000 1.170 227 A CA 0.952 52.989 52.037 0.001 0.000 0.636 227 A CB -0.422 18.568 19.000 -0.017 0.000 0.810 227 A HN 0.652 nan 8.150 nan 0.000 0.448 228 L N 2.448 123.676 121.223 0.009 0.000 2.384 228 L HA 0.114 4.430 4.340 -0.040 0.000 0.258 228 L C 0.788 177.677 176.870 0.031 0.000 1.266 228 L CA -0.582 54.270 54.840 0.020 0.000 1.162 228 L CB -0.387 41.675 42.059 0.004 0.000 1.375 228 L HN 0.448 nan 8.230 nan 0.000 0.420 229 S N -0.987 114.737 115.700 0.040 0.000 2.606 229 S HA 0.041 4.487 4.470 -0.040 0.000 0.257 229 S C 0.867 175.508 174.600 0.070 0.000 1.327 229 S CA -0.698 57.532 58.200 0.050 0.000 0.984 229 S CB 1.103 64.328 63.200 0.042 0.000 0.941 229 S HN 0.441 nan 8.310 nan 0.000 0.576 230 D N 0.825 121.272 120.400 0.078 0.000 2.123 230 D HA -0.094 4.522 4.640 -0.040 0.000 0.196 230 D C 1.420 177.765 176.300 0.075 0.000 0.992 230 D CA 1.455 55.510 54.000 0.092 0.000 0.833 230 D CB -0.473 40.374 40.800 0.079 0.000 0.954 230 D HN 0.591 nan 8.370 nan 0.000 0.455 231 D N -0.095 120.340 120.400 0.058 0.000 2.117 231 D HA -0.086 4.531 4.640 -0.040 0.000 0.198 231 D C 2.317 178.652 176.300 0.058 0.000 0.982 231 D CA 0.342 54.373 54.000 0.051 0.000 0.828 231 D CB -0.241 40.583 40.800 0.040 0.000 0.967 231 D HN 0.048 nan 8.370 nan 0.000 0.464 232 V N 0.898 120.848 119.914 0.059 0.000 2.287 232 V HA -0.247 3.849 4.120 -0.040 0.000 0.248 232 V C 2.500 178.642 176.094 0.080 0.000 1.053 232 V CA 1.989 64.328 62.300 0.065 0.000 1.027 232 V CB -0.780 31.076 31.823 0.054 0.000 0.646 232 V HN 0.228 nan 8.190 nan 0.000 0.447 233 T N -0.753 113.853 114.554 0.086 0.000 2.788 233 T HA -0.234 4.092 4.350 -0.040 0.000 0.268 233 T C 1.956 176.717 174.700 0.102 0.000 1.044 233 T CA 1.735 63.898 62.100 0.105 0.000 1.139 233 T CB -0.208 68.742 68.868 0.136 0.000 0.867 233 T HN 0.435 nan 8.240 nan 0.000 0.454 234 K N 0.588 121.040 120.400 0.086 0.000 2.063 234 K HA -0.093 4.203 4.320 -0.040 0.000 0.208 234 K C 2.335 178.971 176.600 0.060 0.000 1.048 234 K CA 1.501 57.827 56.287 0.064 0.000 0.928 234 K CB -0.452 32.079 32.500 0.051 0.000 0.713 234 K HN 0.376 nan 8.250 nan 0.000 0.442 235 G N 0.012 108.854 108.800 0.071 0.000 2.848 235 G HA2 -0.037 3.899 3.960 -0.040 0.000 0.208 235 G HA3 -0.037 3.899 3.960 -0.040 0.000 0.208 235 G C 1.014 175.981 174.900 0.113 0.000 1.152 235 G CA 0.151 45.298 45.100 0.080 0.000 0.789 235 G HN 0.235 nan 8.290 nan 0.000 0.531 236 L N -0.191 121.106 121.223 0.122 0.000 2.858 236 L HA 0.200 4.516 4.340 -0.040 0.000 0.251 236 L C 2.264 179.218 176.870 0.139 0.000 1.149 236 L CA -0.098 54.854 54.840 0.187 0.000 0.955 236 L CB 0.595 42.764 42.059 0.184 0.000 1.289 236 L HN 0.029 nan 8.230 nan 0.000 0.542 237 S N 1.042 116.780 115.700 0.063 0.000 2.419 237 S HA -0.187 4.259 4.470 -0.040 0.000 0.233 237 S C 1.903 176.479 174.600 -0.040 0.000 1.016 237 S CA 1.515 59.734 58.200 0.033 0.000 0.974 237 S CB -0.113 63.102 63.200 0.025 0.000 0.786 237 S HN 0.527 nan 8.310 nan 0.000 0.492 238 K N 0.205 120.515 120.400 -0.149 0.000 2.442 238 K HA -0.123 4.174 4.320 -0.040 0.000 0.199 238 K C 0.666 177.033 176.600 -0.388 0.000 1.044 238 K CA 1.377 57.490 56.287 -0.290 0.000 0.941 238 K CB -0.386 31.870 32.500 -0.407 0.000 0.759 238 K HN 0.360 nan 8.250 nan 0.000 0.472 239 Y N 1.306 121.580 120.300 -0.043 0.000 2.457 239 Y HA 0.295 4.821 4.550 -0.040 0.000 0.263 239 Y C 0.337 176.229 175.900 -0.014 0.000 1.164 239 Y CA -0.762 57.307 58.100 -0.052 0.000 1.274 239 Y CB 0.116 38.510 38.460 -0.110 0.000 1.097 239 Y HN -0.096 nan 8.280 nan 0.000 0.523 240 L N 1.554 122.836 121.223 0.097 0.000 2.490 240 L HA 0.036 4.353 4.340 -0.040 0.000 0.274 240 L C 0.112 177.021 176.870 0.065 0.000 1.201 240 L CA 0.626 55.515 54.840 0.081 0.000 0.869 240 L CB 0.425 42.516 42.059 0.052 0.000 1.123 240 L HN 0.064 nan 8.230 nan 0.000 0.484 241 K N 3.058 123.501 120.400 0.071 0.000 2.579 241 K HA 0.398 4.694 4.320 -0.040 0.000 0.225 241 K C 0.556 177.166 176.600 0.017 0.000 0.992 241 K CA 0.035 56.356 56.287 0.057 0.000 1.018 241 K CB 1.518 34.070 32.500 0.088 0.000 1.249 241 K HN 0.839 nan 8.250 nan 0.000 0.489 242 G N 4.194 112.984 108.800 -0.018 0.000 2.629 242 G HA2 -0.319 3.617 3.960 -0.040 0.000 0.313 242 G HA3 -0.319 3.617 3.960 -0.040 0.000 0.313 242 G C -1.321 173.489 174.900 -0.150 0.000 1.217 242 G CA 0.136 45.188 45.100 -0.079 0.000 0.994 242 G HN 0.515 nan 8.290 nan 0.000 0.549 243 P HA 0.245 nan 4.420 nan 0.000 0.245 243 P C -0.271 176.718 177.300 -0.519 0.000 1.206 243 P CA 0.980 63.775 63.100 -0.509 0.000 0.781 243 P CB 0.102 31.248 31.700 -0.922 0.000 0.994 244 Y N -0.749 119.523 120.300 -0.047 0.000 2.598 244 Y HA 0.556 5.082 4.550 -0.041 0.000 0.340 244 Y C 0.018 175.915 175.900 -0.005 0.000 1.038 244 Y CA -1.811 56.244 58.100 -0.075 0.000 1.100 244 Y CB 0.777 39.165 38.460 -0.120 0.000 1.281 244 Y HN -0.343 nan 8.280 nan 0.000 0.488 245 L N 2.080 123.416 121.223 0.187 0.000 2.319 245 L HA 0.485 4.802 4.340 -0.040 0.000 0.281 245 L C -0.728 176.198 176.870 0.092 0.000 1.005 245 L CA -0.776 54.140 54.840 0.127 0.000 0.828 245 L CB 1.276 43.395 42.059 0.100 0.000 1.227 245 L HN 0.628 nan 8.230 nan 0.000 0.415 246 Q N 4.434 124.287 119.800 0.088 0.000 2.296 246 Q HA 0.461 4.777 4.340 -0.040 0.000 0.263 246 Q C -1.639 174.297 176.000 -0.106 0.000 1.026 246 Q CA 0.501 56.318 55.803 0.024 0.000 0.912 246 Q CB 0.577 29.348 28.738 0.056 0.000 1.198 246 Q HN 0.659 nan 8.270 nan 0.000 0.407 247 L N 4.465 125.632 121.223 -0.094 0.000 2.319 247 L HA 0.407 4.723 4.340 -0.040 0.000 0.281 247 L C -0.248 176.575 176.870 -0.078 0.000 1.005 247 L CA -1.166 53.591 54.840 -0.138 0.000 0.828 247 L CB 1.264 43.302 42.059 -0.034 0.000 1.227 247 L HN 0.729 nan 8.230 nan 0.000 0.415 248 D N -0.063 120.269 120.400 -0.114 0.000 2.398 248 D HA 0.081 4.697 4.640 -0.040 0.000 0.247 248 D C 1.298 177.635 176.300 0.063 0.000 1.227 248 D CA -0.208 53.789 54.000 -0.005 0.000 0.980 248 D CB 0.552 41.353 40.800 0.002 0.000 1.106 248 D HN 0.581 nan 8.370 nan 0.000 0.493 249 T N -3.052 111.551 114.554 0.082 0.000 2.833 249 T HA -0.209 4.118 4.350 -0.040 0.000 0.269 249 T C 1.564 176.296 174.700 0.054 0.000 1.054 249 T CA 1.484 63.648 62.100 0.106 0.000 1.135 249 T CB -0.509 68.434 68.868 0.125 0.000 0.869 249 T HN 0.569 nan 8.240 nan 0.000 0.466 250 E N 0.583 120.798 120.200 0.025 0.000 2.058 250 E HA -0.226 4.100 4.350 -0.040 0.000 0.194 250 E C 2.109 178.617 176.600 -0.154 0.000 0.997 250 E CA 1.465 57.823 56.400 -0.070 0.000 0.801 250 E CB -0.143 29.494 29.700 -0.104 0.000 0.746 250 E HN 0.762 nan 8.360 nan 0.000 0.450 251 H N -0.474 118.556 119.070 -0.067 0.000 2.470 251 H HA 0.056 4.588 4.556 -0.039 0.000 0.289 251 H C 1.935 177.233 175.328 -0.049 0.000 1.033 251 H CA 0.860 56.863 56.048 -0.076 0.000 1.331 251 H CB 0.127 29.781 29.762 -0.179 0.000 1.414 251 H HN 0.130 nan 8.280 nan 0.000 0.545 252 L N -0.140 121.122 121.223 0.065 0.000 2.046 252 L HA -0.184 4.132 4.340 -0.040 0.000 0.208 252 L C 2.629 179.489 176.870 -0.016 0.000 1.077 252 L CA 1.013 55.871 54.840 0.029 0.000 0.747 252 L CB -0.481 41.616 42.059 0.063 0.000 0.896 252 L HN 0.357 nan 8.230 nan 0.000 0.432 253 A N -0.245 122.561 122.820 -0.023 0.000 1.933 253 A HA -0.282 4.015 4.320 -0.040 0.000 0.218 253 A C 1.954 179.507 177.584 -0.051 0.000 1.175 253 A CA 2.111 54.120 52.037 -0.047 0.000 0.628 253 A CB -0.578 18.397 19.000 -0.042 0.000 0.814 253 A HN 0.431 nan 8.150 nan 0.000 0.444 254 D N -0.841 119.527 120.400 -0.055 0.000 2.117 254 D HA -0.116 4.500 4.640 -0.040 0.000 0.198 254 D C 1.757 178.045 176.300 -0.021 0.000 0.982 254 D CA 1.137 55.109 54.000 -0.046 0.000 0.828 254 D CB -0.127 40.634 40.800 -0.065 0.000 0.967 254 D HN 0.250 nan 8.370 nan 0.000 0.464 255 L N 0.861 122.079 121.223 -0.008 0.000 2.027 255 L HA 0.022 4.338 4.340 -0.040 0.000 0.206 255 L C 0.312 177.165 176.870 -0.028 0.000 1.074 255 L CA 1.095 55.932 54.840 -0.004 0.000 0.745 255 L CB -0.726 41.337 42.059 0.007 0.000 0.898 255 L HN 0.098 nan 8.230 nan 0.000 0.433 256 N N -0.208 118.463 118.700 -0.049 0.000 2.688 256 N HA -0.130 4.586 4.740 -0.040 0.000 0.258 256 N C -2.343 173.121 175.510 -0.076 0.000 1.016 256 N CA 0.728 53.733 53.050 -0.075 0.000 0.747 256 N CB -0.888 37.559 38.487 -0.067 0.000 0.895 256 N HN 0.375 nan 8.380 nan 0.000 0.543 257 P HA 0.109 nan 4.420 nan 0.000 0.271 257 P C 0.395 177.635 177.300 -0.101 0.000 1.218 257 P CA -0.018 63.035 63.100 -0.078 0.000 0.780 257 P CB 0.719 32.370 31.700 -0.081 0.000 0.901 258 E N 0.601 120.752 120.200 -0.083 0.000 2.268 258 E HA -0.076 4.250 4.350 -0.040 0.000 0.195 258 E C 1.034 177.559 176.600 -0.126 0.000 0.995 258 E CA 1.140 57.485 56.400 -0.091 0.000 0.836 258 E CB 0.038 29.701 29.700 -0.062 0.000 0.763 258 E HN 0.366 nan 8.360 nan 0.000 0.491 259 R N -0.222 120.193 120.500 -0.141 0.000 2.651 259 R HA 0.485 4.801 4.340 -0.040 0.000 0.278 259 R C -1.421 174.765 176.300 -0.191 0.000 1.010 259 R CA -0.410 55.574 56.100 -0.193 0.000 0.896 259 R CB 1.042 31.198 30.300 -0.240 0.000 1.211 259 R HN -0.045 nan 8.270 nan 0.000 0.456 260 M N 4.878 124.358 119.600 -0.200 0.000 2.464 260 M HA 0.474 4.930 4.480 -0.040 0.000 0.308 260 M C -0.933 175.238 176.300 -0.214 0.000 1.127 260 M CA -0.765 54.429 55.300 -0.177 0.000 0.913 260 M CB 2.540 35.069 32.600 -0.119 0.000 1.689 260 M HN 0.437 nan 8.290 nan 0.000 0.445 261 I N 4.171 124.586 120.570 -0.258 0.000 2.411 261 I HA 0.400 4.546 4.170 -0.040 0.000 0.284 261 I C -0.929 174.972 176.117 -0.361 0.000 1.012 261 I CA -0.664 60.416 61.300 -0.367 0.000 1.119 261 I CB 1.401 39.096 38.000 -0.509 0.000 1.261 261 I HN 0.485 nan 8.210 nan 0.000 0.448 262 I N 6.866 127.242 120.570 -0.323 0.000 2.330 262 I HA 0.380 4.526 4.170 -0.040 0.000 0.289 262 I C -0.025 175.860 176.117 -0.386 0.000 1.001 262 I CA -0.621 60.484 61.300 -0.325 0.000 1.193 262 I CB 1.430 39.270 38.000 -0.267 0.000 1.345 262 I HN 0.532 nan 8.210 nan 0.000 0.461 263 M N 6.558 125.919 119.600 -0.399 0.000 2.080 263 M HA 0.334 4.791 4.480 -0.040 0.000 0.350 263 M C 0.183 176.319 176.300 -0.273 0.000 1.173 263 M CA -0.189 54.903 55.300 -0.348 0.000 1.052 263 M CB 1.232 33.647 32.600 -0.309 0.000 1.577 263 M HN 0.663 nan 8.290 nan 0.000 0.455 264 T N -1.558 112.866 114.554 -0.217 0.000 2.906 264 T HA 0.435 4.761 4.350 -0.040 0.000 0.295 264 T C -0.604 174.015 174.700 -0.135 0.000 1.075 264 T CA -1.198 60.797 62.100 -0.175 0.000 1.005 264 T CB 1.468 70.243 68.868 -0.156 0.000 1.136 264 T HN 0.408 nan 8.240 nan 0.000 0.498 265 D N 2.128 122.439 120.400 -0.149 0.000 2.487 265 D HA 0.131 4.747 4.640 -0.040 0.000 0.243 265 D C 0.901 177.066 176.300 -0.225 0.000 1.154 265 D CA 0.964 54.794 54.000 -0.283 0.000 0.876 265 D CB -0.110 40.508 40.800 -0.304 0.000 1.161 265 D HN 0.777 nan 8.370 nan 0.000 0.478 266 H N 1.451 120.525 119.070 0.006 0.000 3.179 266 H HA -0.263 4.269 4.556 -0.040 0.000 0.250 266 H C 0.823 176.155 175.328 0.007 0.000 1.142 266 H CA 0.834 56.888 56.048 0.011 0.000 1.165 266 H CB -1.829 27.940 29.762 0.011 0.000 1.253 266 H HN 0.675 nan 8.280 nan 0.000 0.325 267 A N -0.527 122.321 122.820 0.047 0.000 2.783 267 A HA -0.270 4.026 4.320 -0.040 0.000 0.292 267 A C 0.558 178.173 177.584 0.052 0.000 1.495 267 A CA 1.624 53.674 52.037 0.021 0.000 0.787 267 A CB -0.847 18.168 19.000 0.025 0.000 1.017 267 A HN 0.355 nan 8.150 nan 0.000 0.516 268 K N -0.202 120.242 120.400 0.074 0.000 2.118 268 K HA 0.415 4.711 4.320 -0.040 0.000 0.267 268 K C 1.102 177.773 176.600 0.117 0.000 0.991 268 K CA 0.203 56.543 56.287 0.088 0.000 0.916 268 K CB 1.212 33.773 32.500 0.101 0.000 1.041 268 K HN 0.689 nan 8.250 nan 0.000 0.455 269 K N 0.052 120.531 120.400 0.131 0.000 2.536 269 K HA 0.086 4.383 4.320 -0.040 0.000 0.203 269 K C -0.215 176.442 176.600 0.095 0.000 1.063 269 K CA -0.135 56.291 56.287 0.231 0.000 1.063 269 K CB 0.388 32.994 32.500 0.176 0.000 0.843 269 K HN 0.344 nan 8.250 nan 0.000 0.521 270 D N 0.929 121.370 120.400 0.068 0.000 2.462 270 D HA -0.036 4.580 4.640 -0.040 0.000 0.221 270 D C 0.182 176.499 176.300 0.028 0.000 1.173 270 D CA -0.300 53.705 54.000 0.010 0.000 0.831 270 D CB 0.244 41.042 40.800 -0.003 0.000 1.001 270 D HN 0.198 nan 8.370 nan 0.000 0.499 271 S N -0.694 115.051 115.700 0.076 0.000 2.573 271 S HA 0.395 4.841 4.470 -0.040 0.000 0.277 271 S C 1.686 176.307 174.600 0.035 0.000 1.346 271 S CA -0.125 58.110 58.200 0.058 0.000 1.034 271 S CB 1.650 64.891 63.200 0.068 0.000 0.879 271 S HN 0.236 nan 8.310 nan 0.000 0.528 272 A N 2.284 125.112 122.820 0.014 0.000 1.892 272 A HA -0.155 4.141 4.320 -0.040 0.000 0.218 272 A C 2.014 179.596 177.584 -0.004 0.000 1.188 272 A CA 2.100 54.135 52.037 -0.004 0.000 0.631 272 A CB -1.299 17.699 19.000 -0.004 0.000 0.822 272 A HN 0.947 nan 8.150 nan 0.000 0.447 273 E N -1.124 119.084 120.200 0.013 0.000 2.051 273 E HA -0.143 4.183 4.350 -0.040 0.000 0.192 273 E C 1.723 178.350 176.600 0.045 0.000 0.991 273 E CA 1.333 57.740 56.400 0.011 0.000 0.799 273 E CB -0.421 29.280 29.700 0.002 0.000 0.748 273 E HN 0.593 nan 8.360 nan 0.000 0.449 274 F N 1.607 121.468 119.950 -0.148 0.000 2.186 274 F HA -0.068 4.435 4.527 -0.039 0.000 0.299 274 F C 1.649 177.292 175.800 -0.262 0.000 1.090 274 F CA 1.082 58.950 58.000 -0.220 0.000 1.307 274 F CB -0.023 38.869 39.000 -0.180 0.000 1.019 274 F HN -0.160 nan 8.300 nan 0.000 0.489 275 K N 0.622 120.930 120.400 -0.153 0.000 2.057 275 K HA -0.202 4.094 4.320 -0.040 0.000 0.207 275 K C 2.171 178.634 176.600 -0.229 0.000 1.049 275 K CA 1.113 57.252 56.287 -0.247 0.000 0.931 275 K CB -0.569 31.843 32.500 -0.147 0.000 0.714 275 K HN 0.288 nan 8.250 nan 0.000 0.440 276 K N 0.793 121.105 120.400 -0.148 0.000 2.097 276 K HA -0.139 4.157 4.320 -0.040 0.000 0.206 276 K C 2.140 178.633 176.600 -0.178 0.000 1.049 276 K CA 0.767 56.980 56.287 -0.125 0.000 0.933 276 K CB -0.100 32.357 32.500 -0.071 0.000 0.717 276 K HN -0.047 nan 8.250 nan 0.000 0.442 277 L N 1.774 122.857 121.223 -0.234 0.000 2.017 277 L HA -0.184 4.132 4.340 -0.040 0.000 0.208 277 L C 2.001 178.443 176.870 -0.713 0.000 1.073 277 L CA 1.767 56.390 54.840 -0.361 0.000 0.745 277 L CB -0.439 41.432 42.059 -0.313 0.000 0.894 277 L HN 0.215 nan 8.230 nan 0.000 0.432 278 Q N -0.782 118.470 119.800 -0.913 0.000 2.364 278 Q HA -0.175 4.141 4.340 -0.040 0.000 0.207 278 Q C 1.752 177.515 176.000 -0.395 0.000 0.970 278 Q CA 1.353 56.543 55.803 -1.022 0.000 0.888 278 Q CB -0.019 28.196 28.738 -0.870 0.000 0.951 278 Q HN 0.632 nan 8.270 nan 0.000 0.469 279 E N 0.685 120.724 120.200 -0.269 0.000 2.442 279 E HA -0.035 4.292 4.350 -0.040 0.000 0.195 279 E C 0.146 176.722 176.600 -0.041 0.000 1.030 279 E CA -0.180 56.152 56.400 -0.114 0.000 0.869 279 E CB 0.281 29.919 29.700 -0.103 0.000 0.857 279 E HN 0.244 nan 8.360 nan 0.000 0.505 280 D N 0.073 120.451 120.400 -0.035 0.000 2.455 280 D HA -0.013 4.603 4.640 -0.040 0.000 0.241 280 D C 0.857 177.224 176.300 0.112 0.000 1.138 280 D CA 0.180 54.207 54.000 0.045 0.000 0.877 280 D CB 1.376 42.214 40.800 0.064 0.000 1.187 280 D HN 0.070 nan 8.370 nan 0.000 0.451 281 A N 3.361 126.226 122.820 0.074 0.000 1.930 281 A HA -0.128 4.169 4.320 -0.040 0.000 0.217 281 A C 2.115 179.743 177.584 0.074 0.000 1.175 281 A CA 1.539 53.614 52.037 0.064 0.000 0.627 281 A CB -0.365 18.656 19.000 0.035 0.000 0.815 281 A HN 0.705 nan 8.150 nan 0.000 0.443 282 T N -1.309 113.295 114.554 0.085 0.000 2.812 282 T HA -0.156 4.170 4.350 -0.040 0.000 0.264 282 T C 1.622 176.382 174.700 0.101 0.000 1.042 282 T CA 0.941 63.082 62.100 0.069 0.000 1.140 282 T CB -0.350 68.552 68.868 0.057 0.000 0.870 282 T HN 0.693 nan 8.240 nan 0.000 0.445 283 W N 2.752 124.040 121.300 -0.020 0.000 2.318 283 W HA -0.183 4.453 4.660 -0.040 0.000 0.313 283 W C 1.612 178.114 176.519 -0.028 0.000 1.221 283 W CA 1.400 58.733 57.345 -0.020 0.000 1.266 283 W CB -0.240 29.207 29.460 -0.022 0.000 1.150 283 W HN 0.265 nan 8.180 nan 0.000 0.496 284 K N 0.125 120.618 120.400 0.155 0.000 2.280 284 K HA -0.143 4.153 4.320 -0.040 0.000 0.202 284 K C 1.840 178.406 176.600 -0.057 0.000 1.047 284 K CA 1.161 57.478 56.287 0.051 0.000 0.942 284 K CB -0.217 32.335 32.500 0.087 0.000 0.739 284 K HN 0.136 nan 8.250 nan 0.000 0.457 285 K N 0.604 120.968 120.400 -0.061 0.000 2.393 285 K HA 0.127 4.423 4.320 -0.040 0.000 0.193 285 K C 0.284 176.810 176.600 -0.123 0.000 1.026 285 K CA -0.056 56.188 56.287 -0.073 0.000 1.064 285 K CB 0.177 32.652 32.500 -0.041 0.000 0.833 285 K HN 0.067 nan 8.250 nan 0.000 0.521 286 L N 2.057 123.155 121.223 -0.208 0.000 2.456 286 L HA -0.020 4.296 4.340 -0.040 0.000 0.272 286 L C 1.829 178.564 176.870 -0.225 0.000 1.189 286 L CA -0.118 54.570 54.840 -0.253 0.000 0.846 286 L CB 0.297 42.090 42.059 -0.443 0.000 1.111 286 L HN 0.239 nan 8.230 nan 0.000 0.475 287 N N 2.236 120.832 118.700 -0.173 0.000 2.104 287 N HA -0.205 4.511 4.740 -0.040 0.000 0.190 287 N C 1.545 176.959 175.510 -0.160 0.000 1.024 287 N CA 1.651 54.618 53.050 -0.137 0.000 0.853 287 N CB 0.248 38.671 38.487 -0.106 0.000 1.008 287 N HN 0.827 nan 8.380 nan 0.000 0.424 288 A N 0.650 123.347 122.820 -0.206 0.000 1.930 288 A HA -0.027 4.269 4.320 -0.040 0.000 0.217 288 A C 2.488 179.938 177.584 -0.224 0.000 1.175 288 A CA 1.117 53.029 52.037 -0.209 0.000 0.627 288 A CB -0.539 18.322 19.000 -0.233 0.000 0.815 288 A HN 0.212 nan 8.150 nan 0.000 0.443 289 V N 0.047 119.769 119.914 -0.320 0.000 2.283 289 V HA -0.229 3.867 4.120 -0.040 0.000 0.243 289 V C 2.364 178.364 176.094 -0.156 0.000 1.039 289 V CA 2.228 64.354 62.300 -0.290 0.000 1.016 289 V CB -0.682 30.825 31.823 -0.527 0.000 0.650 289 V HN 0.529 nan 8.190 nan 0.000 0.449 290 K N 0.607 120.918 120.400 -0.149 0.000 2.152 290 K HA -0.130 4.167 4.320 -0.040 0.000 0.206 290 K C 1.313 177.874 176.600 -0.066 0.000 1.048 290 K CA 1.482 57.715 56.287 -0.089 0.000 0.933 290 K CB -0.181 32.270 32.500 -0.082 0.000 0.721 290 K HN 0.440 nan 8.250 nan 0.000 0.447 291 N N 0.827 119.482 118.700 -0.076 0.000 2.238 291 N HA -0.022 4.694 4.740 -0.040 0.000 0.222 291 N C -0.482 175.002 175.510 -0.044 0.000 1.133 291 N CA 0.072 53.091 53.050 -0.053 0.000 0.854 291 N CB 0.611 39.065 38.487 -0.054 0.000 1.041 291 N HN 0.106 nan 8.380 nan 0.000 0.510 292 N N 1.382 120.053 118.700 -0.048 0.000 2.758 292 N HA -0.189 4.527 4.740 -0.040 0.000 0.248 292 N C -0.582 174.905 175.510 -0.037 0.000 1.076 292 N CA 0.485 53.519 53.050 -0.028 0.000 0.696 292 N CB -0.963 37.523 38.487 -0.002 0.000 0.979 292 N HN 0.336 nan 8.380 nan 0.000 0.550 293 R N -0.673 119.779 120.500 -0.081 0.000 2.700 293 R HA 0.286 4.602 4.340 -0.040 0.000 0.377 293 R C -0.714 175.497 176.300 -0.148 0.000 1.130 293 R CA -0.290 55.732 56.100 -0.130 0.000 1.055 293 R CB 0.909 31.115 30.300 -0.157 0.000 1.387 293 R HN 0.003 nan 8.270 nan 0.000 0.580 294 V N 1.164 121.024 119.914 -0.090 0.000 2.378 294 V HA 0.302 4.398 4.120 -0.040 0.000 0.288 294 V C -0.396 175.683 176.094 -0.025 0.000 1.016 294 V CA -0.720 61.550 62.300 -0.051 0.000 0.840 294 V CB 2.036 33.880 31.823 0.035 0.000 0.994 294 V HN 0.143 nan 8.190 nan 0.000 0.431 295 D N 4.194 124.550 120.400 -0.074 0.000 2.505 295 D HA 0.516 5.132 4.640 -0.040 0.000 0.249 295 D C -0.880 175.353 176.300 -0.113 0.000 1.082 295 D CA -0.359 53.598 54.000 -0.071 0.000 0.839 295 D CB 3.000 43.744 40.800 -0.093 0.000 1.317 295 D HN 0.244 nan 8.370 nan 0.000 0.497 296 I N 2.456 122.990 120.570 -0.060 0.000 2.321 296 I HA 0.158 4.304 4.170 -0.040 0.000 0.291 296 I C 0.322 176.347 176.117 -0.154 0.000 0.998 296 I CA -0.617 60.631 61.300 -0.085 0.000 1.227 296 I CB 1.349 39.380 38.000 0.051 0.000 1.368 296 I HN 0.107 nan 8.210 nan 0.000 0.466 297 V N 2.559 122.293 119.914 -0.299 0.000 3.113 297 V HA 0.604 4.700 4.120 -0.040 0.000 0.316 297 V C -0.305 175.651 176.094 -0.230 0.000 1.125 297 V CA -0.937 61.155 62.300 -0.346 0.000 1.026 297 V CB 1.997 33.294 31.823 -0.876 0.000 1.080 297 V HN 0.664 nan 8.190 nan 0.000 0.444 298 D N 0.958 121.328 120.400 -0.050 0.000 2.339 298 D HA 0.152 4.768 4.640 -0.040 0.000 0.256 298 D C 0.969 177.313 176.300 0.074 0.000 1.214 298 D CA -0.036 53.986 54.000 0.036 0.000 0.877 298 D CB 1.382 42.250 40.800 0.112 0.000 1.111 298 D HN 0.738 nan 8.370 nan 0.000 0.478 299 R N 3.330 123.819 120.500 -0.018 0.000 2.120 299 R HA -0.128 4.188 4.340 -0.040 0.000 0.234 299 R C 0.992 177.325 176.300 0.055 0.000 1.123 299 R CA 1.197 57.295 56.100 -0.003 0.000 0.975 299 R CB 0.245 30.501 30.300 -0.074 0.000 0.866 299 R HN 0.485 nan 8.270 nan 0.000 0.446 300 D N -0.337 120.083 120.400 0.033 0.000 2.117 300 D HA -0.122 4.494 4.640 -0.040 0.000 0.198 300 D C 1.872 178.218 176.300 0.076 0.000 0.982 300 D CA 1.196 55.227 54.000 0.053 0.000 0.828 300 D CB 0.005 40.809 40.800 0.007 0.000 0.967 300 D HN 0.102 nan 8.370 nan 0.000 0.464 301 V N -0.286 119.692 119.914 0.108 0.000 2.323 301 V HA -0.179 3.917 4.120 -0.040 0.000 0.244 301 V C 2.086 178.222 176.094 0.070 0.000 1.041 301 V CA 1.228 63.580 62.300 0.086 0.000 1.025 301 V CB -0.460 31.444 31.823 0.136 0.000 0.656 301 V HN 0.211 nan 8.190 nan 0.000 0.451 302 W N -0.247 121.039 121.300 -0.024 0.000 2.494 302 W HA 0.194 4.830 4.660 -0.041 0.000 0.286 302 W C 2.435 178.948 176.519 -0.010 0.000 1.218 302 W CA 1.347 58.686 57.345 -0.009 0.000 1.313 302 W CB -0.335 29.105 29.460 -0.034 0.000 1.105 302 W HN 0.177 nan 8.180 nan 0.000 0.561 303 A N -0.510 122.419 122.820 0.182 0.000 1.993 303 A HA 0.144 4.440 4.320 -0.040 0.000 0.207 303 A C 1.939 179.523 177.584 0.000 0.000 1.224 303 A CA 0.439 52.536 52.037 0.101 0.000 0.749 303 A CB -0.159 18.895 19.000 0.091 0.000 0.884 303 A HN 0.136 nan 8.150 nan 0.000 0.467 304 R N -0.519 120.000 120.500 0.031 0.000 2.156 304 R HA 0.133 4.449 4.340 -0.040 0.000 0.207 304 R C 2.188 178.510 176.300 0.036 0.000 1.040 304 R CA 1.132 57.261 56.100 0.048 0.000 1.013 304 R CB -0.118 30.305 30.300 0.205 0.000 0.931 304 R HN 0.404 nan 8.270 nan 0.000 0.465 305 S N 0.664 116.375 115.700 0.019 0.000 2.348 305 S HA -0.017 4.430 4.470 -0.040 0.000 0.219 305 S C 0.555 175.072 174.600 -0.139 0.000 1.033 305 S CA 0.473 58.685 58.200 0.019 0.000 0.974 305 S CB 0.019 63.210 63.200 -0.016 0.000 0.868 305 S HN 0.273 nan 8.310 nan 0.000 0.459 306 R N 0.710 121.014 120.500 -0.325 0.000 3.627 306 R HA -0.145 4.172 4.340 -0.040 0.000 0.281 306 R C 0.358 176.549 176.300 -0.181 0.000 1.140 306 R CA 0.228 56.001 56.100 -0.546 0.000 0.761 306 R CB -2.260 27.592 30.300 -0.748 0.000 1.181 306 R HN 0.472 nan 8.270 nan 0.000 0.472 307 G N -0.746 107.995 108.800 -0.098 0.000 2.820 307 G HA2 0.559 4.495 3.960 -0.040 0.000 0.291 307 G HA3 0.559 4.495 3.960 -0.040 0.000 0.291 307 G C 0.967 175.803 174.900 -0.108 0.000 1.323 307 G CA -0.834 44.221 45.100 -0.074 0.000 1.055 307 G HN 0.027 nan 8.290 nan 0.000 0.520 308 L N -0.138 120.958 121.223 -0.213 0.000 2.044 308 L HA -0.018 4.298 4.340 -0.040 0.000 0.205 308 L C 2.764 179.604 176.870 -0.050 0.000 1.075 308 L CA 0.556 55.190 54.840 -0.344 0.000 0.747 308 L CB -0.373 41.381 42.059 -0.508 0.000 0.903 308 L HN 0.367 nan 8.230 nan 0.000 0.435 309 I N 0.344 120.892 120.570 -0.035 0.000 2.179 309 I HA -0.249 3.897 4.170 -0.040 0.000 0.242 309 I C 2.906 179.025 176.117 0.004 0.000 1.088 309 I CA 1.933 63.244 61.300 0.019 0.000 1.357 309 I CB -1.135 36.870 38.000 0.010 0.000 1.051 309 I HN 0.373 nan 8.210 nan 0.000 0.409 310 S N 1.131 116.807 115.700 -0.040 0.000 2.368 310 S HA -0.159 4.287 4.470 -0.040 0.000 0.224 310 S C 2.177 176.675 174.600 -0.170 0.000 1.029 310 S CA 1.448 59.594 58.200 -0.090 0.000 0.988 310 S CB -0.877 62.264 63.200 -0.097 0.000 0.838 310 S HN 0.560 nan 8.310 nan 0.000 0.462 311 S N 2.052 117.655 115.700 -0.162 0.000 2.399 311 S HA -0.108 4.338 4.470 -0.040 0.000 0.231 311 S C 1.738 176.279 174.600 -0.099 0.000 1.022 311 S CA 1.062 59.026 58.200 -0.393 0.000 0.983 311 S CB -0.670 62.263 63.200 -0.446 0.000 0.803 311 S HN 0.688 nan 8.310 nan 0.000 0.480 312 E N 1.450 121.715 120.200 0.107 0.000 2.077 312 E HA -0.132 4.194 4.350 -0.040 0.000 0.193 312 E C 2.294 178.916 176.600 0.036 0.000 0.989 312 E CA 1.381 57.907 56.400 0.210 0.000 0.800 312 E CB -0.172 29.691 29.700 0.273 0.000 0.746 312 E HN 0.674 nan 8.360 nan 0.000 0.452 313 E N 0.339 120.519 120.200 -0.033 0.000 2.077 313 E HA -0.198 4.128 4.350 -0.040 0.000 0.193 313 E C 2.122 178.631 176.600 -0.151 0.000 0.989 313 E CA 1.105 57.455 56.400 -0.083 0.000 0.800 313 E CB -0.100 29.573 29.700 -0.046 0.000 0.746 313 E HN 0.276 nan 8.360 nan 0.000 0.452 314 M N 0.441 119.874 119.600 -0.279 0.000 2.108 314 M HA -0.193 4.264 4.480 -0.040 0.000 0.261 314 M C 2.450 178.662 176.300 -0.148 0.000 1.066 314 M CA 1.703 56.704 55.300 -0.497 0.000 1.107 314 M CB -0.235 31.720 32.600 -1.076 0.000 1.356 314 M HN 0.115 nan 8.290 nan 0.000 0.406 315 A N 0.092 122.883 122.820 -0.049 0.000 1.898 315 A HA -0.198 4.098 4.320 -0.040 0.000 0.216 315 A C 2.140 179.505 177.584 -0.365 0.000 1.181 315 A CA 1.920 53.927 52.037 -0.049 0.000 0.620 315 A CB -0.670 18.415 19.000 0.142 0.000 0.819 315 A HN 0.456 nan 8.150 nan 0.000 0.442 316 K N -0.219 119.733 120.400 -0.746 0.000 2.063 316 K HA -0.228 4.068 4.320 -0.040 0.000 0.208 316 K C 2.059 178.506 176.600 -0.256 0.000 1.048 316 K CA 1.798 57.600 56.287 -0.808 0.000 0.928 316 K CB -0.171 31.939 32.500 -0.650 0.000 0.713 316 K HN 0.637 nan 8.250 nan 0.000 0.442 317 E N 0.539 120.689 120.200 -0.084 0.000 2.077 317 E HA -0.185 4.142 4.350 -0.040 0.000 0.193 317 E C 2.065 178.742 176.600 0.128 0.000 0.989 317 E CA 0.997 57.445 56.400 0.079 0.000 0.800 317 E CB -0.038 29.808 29.700 0.242 0.000 0.746 317 E HN 0.323 nan 8.360 nan 0.000 0.452 318 L N 0.222 121.554 121.223 0.182 0.000 2.046 318 L HA -0.194 4.123 4.340 -0.040 0.000 0.208 318 L C 2.518 179.415 176.870 0.044 0.000 1.077 318 L CA 0.733 55.725 54.840 0.253 0.000 0.747 318 L CB -0.383 41.896 42.059 0.367 0.000 0.896 318 L HN 0.119 nan 8.230 nan 0.000 0.432 319 V N 0.019 119.915 119.914 -0.031 0.000 2.255 319 V HA -0.307 3.790 4.120 -0.040 0.000 0.247 319 V C 2.389 178.421 176.094 -0.104 0.000 1.051 319 V CA 2.035 64.284 62.300 -0.085 0.000 1.018 319 V CB -0.515 31.281 31.823 -0.044 0.000 0.641 319 V HN 0.475 nan 8.190 nan 0.000 0.445 320 E N 0.066 120.235 120.200 -0.053 0.000 2.058 320 E HA -0.224 4.102 4.350 -0.040 0.000 0.194 320 E C 2.229 178.813 176.600 -0.028 0.000 0.997 320 E CA 1.483 57.866 56.400 -0.028 0.000 0.801 320 E CB -0.306 29.395 29.700 0.002 0.000 0.746 320 E HN 0.489 nan 8.360 nan 0.000 0.450 321 L N 1.128 122.360 121.223 0.015 0.000 2.079 321 L HA -0.211 4.105 4.340 -0.040 0.000 0.210 321 L C 2.709 179.548 176.870 -0.051 0.000 1.081 321 L CA 1.447 56.339 54.840 0.087 0.000 0.752 321 L CB -0.626 41.602 42.059 0.282 0.000 0.896 321 L HN 0.226 nan 8.230 nan 0.000 0.433 322 S N -0.791 114.629 115.700 -0.467 0.000 2.481 322 S HA -0.125 4.321 4.470 -0.040 0.000 0.231 322 S C 1.736 176.127 174.600 -0.348 0.000 0.996 322 S CA 0.639 58.272 58.200 -0.944 0.000 0.942 322 S CB -0.134 62.257 63.200 -1.349 0.000 0.768 322 S HN 0.410 nan 8.310 nan 0.000 0.520 323 K N 0.655 120.941 120.400 -0.190 0.000 2.374 323 K HA 0.236 4.532 4.320 -0.040 0.000 0.196 323 K C 0.078 176.654 176.600 -0.041 0.000 1.023 323 K CA -0.095 56.136 56.287 -0.095 0.000 1.103 323 K CB 0.289 32.746 32.500 -0.071 0.000 0.848 323 K HN 0.340 nan 8.250 nan 0.000 0.528 324 K N 1.651 122.039 120.400 -0.020 0.000 2.380 324 K HA 0.001 4.298 4.320 -0.040 0.000 0.267 324 K C -0.196 176.414 176.600 0.016 0.000 0.990 324 K CA -0.076 56.218 56.287 0.012 0.000 0.946 324 K CB 0.383 32.906 32.500 0.038 0.000 0.937 324 K HN -0.102 nan 8.250 nan 0.000 0.491 325 E N 2.781 122.992 120.200 0.017 0.000 3.072 325 E HA -0.176 4.150 4.350 -0.040 0.000 0.241 325 E C 0.694 177.310 176.600 0.027 0.000 0.962 325 E CA 0.646 57.056 56.400 0.017 0.000 0.955 325 E CB -0.066 29.644 29.700 0.016 0.000 0.899 325 E HN 0.409 nan 8.360 nan 0.000 0.547 326 Q N 4.009 123.824 119.800 0.025 0.000 2.047 326 Q HA -0.288 4.028 4.340 -0.040 0.000 0.211 326 Q C 0.696 176.717 176.000 0.034 0.000 1.005 326 Q CA 1.885 57.710 55.803 0.036 0.000 0.866 326 Q CB -0.424 28.331 28.738 0.028 0.000 0.938 326 Q HN 0.640 nan 8.270 nan 0.000 0.414 327 K N 0.000 120.414 120.400 0.023 0.000 2.780 327 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 327 K CA 0.000 56.298 56.287 0.019 0.000 0.838 327 K CB 0.000 32.512 32.500 0.020 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543