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 1znn_1_A DATA FIRST_RESID 18 DATA SEQUENCE KGGVIMDVVN AEQAKIAEAA GAVAVMALEX XXXXXXXXGG VARMADPTVI DATA SEQUENCE EEVMNAVSIP VMAKVRIGHY VEARVLEALG VDYIDESEVL TPADEEFHID DATA SEQUENCE KRQFTVPFVC GCRDLGEAAR RIAEGASMLR TKGEPGTGNI VEAVRHMRKV DATA SEQUENCE NAQIRKVVNM SEDELVAEAK QLGAPVEVLR EIKRLGRLPV VNFAAGGVTT DATA SEQUENCE PADAALMMHL GADGVFVGSG IFKSENPEKY ARAIVEATTH YEDYELIAHL DATA SEQUENCE SKGL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.557 176.600 -0.072 0.000 0.988 18 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 18 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 19 G N 2.052 110.745 108.800 -0.178 0.000 2.171 19 G HA2 -0.198 3.763 3.960 0.003 0.000 0.238 19 G HA3 -0.198 3.763 3.960 0.003 0.000 0.238 19 G C 0.276 175.048 174.900 -0.213 0.000 1.039 19 G CA 0.046 45.019 45.100 -0.212 0.000 0.759 19 G HN 0.841 nan 8.290 nan 0.000 0.501 20 G N -1.417 107.244 108.800 -0.230 0.000 2.539 20 G HA2 0.626 4.588 3.960 0.003 0.000 0.258 20 G HA3 0.626 4.588 3.960 0.003 0.000 0.258 20 G C -0.158 174.624 174.900 -0.196 0.000 1.202 20 G CA 0.058 45.080 45.100 -0.130 0.000 0.851 20 G HN 1.027 nan 8.290 nan 0.000 0.556 21 V N 2.008 121.864 119.914 -0.096 0.000 2.487 21 V HA 0.390 4.512 4.120 0.003 0.000 0.298 21 V C -0.055 176.001 176.094 -0.064 0.000 1.028 21 V CA -0.500 61.742 62.300 -0.097 0.000 0.860 21 V CB 1.468 33.241 31.823 -0.083 0.000 0.991 21 V HN 0.578 nan 8.190 nan 0.000 0.427 22 I N 5.325 125.827 120.570 -0.112 0.000 2.412 22 I HA 0.530 4.702 4.170 0.003 0.000 0.296 22 I C -0.212 175.915 176.117 0.017 0.000 0.987 22 I CA -0.348 60.878 61.300 -0.122 0.000 1.180 22 I CB 1.756 39.509 38.000 -0.412 0.000 1.340 22 I HN 0.421 nan 8.210 nan 0.000 0.455 23 M N 4.297 123.935 119.600 0.063 0.000 2.383 23 M HA 0.347 4.829 4.480 0.003 0.000 0.325 23 M C -1.181 175.209 176.300 0.150 0.000 1.092 23 M CA -0.901 54.465 55.300 0.110 0.000 0.961 23 M CB 1.894 34.559 32.600 0.107 0.000 1.672 23 M HN 0.365 nan 8.290 nan 0.000 0.438 24 D N 2.736 123.235 120.400 0.166 0.000 2.390 24 D HA 0.364 5.006 4.640 0.003 0.000 0.249 24 D C -0.604 175.777 176.300 0.136 0.000 1.144 24 D CA 0.179 54.259 54.000 0.134 0.000 0.880 24 D CB 1.022 41.891 40.800 0.115 0.000 1.182 24 D HN 0.405 nan 8.370 nan 0.000 0.451 25 V N -0.079 119.858 119.914 0.039 0.000 2.925 25 V HA 0.544 4.665 4.120 0.003 0.000 0.311 25 V C 0.448 176.482 176.094 -0.101 0.000 1.104 25 V CA -0.864 61.385 62.300 -0.085 0.000 0.954 25 V CB 1.804 33.575 31.823 -0.087 0.000 1.022 25 V HN 0.292 nan 8.190 nan 0.000 0.427 26 V N -0.025 119.788 119.914 -0.168 0.000 3.605 26 V HA 0.515 4.637 4.120 0.003 0.000 0.284 26 V C 0.221 176.248 176.094 -0.111 0.000 1.386 26 V CA 1.061 63.294 62.300 -0.112 0.000 1.053 26 V CB -0.936 30.829 31.823 -0.096 0.000 0.857 26 V HN 1.231 nan 8.190 nan 0.000 0.436 27 N N -1.186 117.426 118.700 -0.146 0.000 3.039 27 N HA 0.652 5.394 4.740 0.003 0.000 0.257 27 N C 0.600 176.045 175.510 -0.108 0.000 1.497 27 N CA -0.099 52.886 53.050 -0.110 0.000 0.861 27 N CB 1.024 39.449 38.487 -0.103 0.000 1.479 27 N HN 0.063 nan 8.380 nan 0.000 0.547 28 A N -0.268 122.509 122.820 -0.073 0.000 1.940 28 A HA -0.196 4.126 4.320 0.003 0.000 0.219 28 A C 1.772 179.321 177.584 -0.057 0.000 1.176 28 A CA 1.977 53.983 52.037 -0.053 0.000 0.631 28 A CB -1.047 17.932 19.000 -0.034 0.000 0.814 28 A HN 0.842 nan 8.150 nan 0.000 0.446 29 E N -0.410 119.747 120.200 -0.071 0.000 2.077 29 E HA -0.248 4.104 4.350 0.003 0.000 0.193 29 E C 2.171 178.722 176.600 -0.083 0.000 0.989 29 E CA 1.409 57.774 56.400 -0.058 0.000 0.800 29 E CB -0.142 29.527 29.700 -0.051 0.000 0.746 29 E HN 0.779 nan 8.360 nan 0.000 0.452 30 Q N -0.255 119.406 119.800 -0.232 0.000 2.123 30 Q HA -0.078 4.264 4.340 0.003 0.000 0.199 30 Q C 2.220 178.148 176.000 -0.120 0.000 0.966 30 Q CA 0.978 56.511 55.803 -0.450 0.000 0.845 30 Q CB -0.069 28.026 28.738 -1.072 0.000 0.907 30 Q HN 0.299 nan 8.270 nan 0.000 0.439 31 A N 1.909 124.672 122.820 -0.095 0.000 1.883 31 A HA -0.241 4.081 4.320 0.003 0.000 0.217 31 A C 1.964 179.566 177.584 0.030 0.000 1.186 31 A CA 1.619 53.648 52.037 -0.013 0.000 0.624 31 A CB -0.337 18.648 19.000 -0.025 0.000 0.822 31 A HN 0.181 nan 8.150 nan 0.000 0.444 32 K N -0.615 119.799 120.400 0.022 0.000 2.057 32 K HA -0.035 4.286 4.320 0.003 0.000 0.207 32 K C 1.839 178.480 176.600 0.068 0.000 1.049 32 K CA 1.436 57.746 56.287 0.037 0.000 0.931 32 K CB -0.368 32.147 32.500 0.025 0.000 0.714 32 K HN 0.545 nan 8.250 nan 0.000 0.440 33 I N 1.112 121.749 120.570 0.111 0.000 2.208 33 I HA -0.299 3.872 4.170 0.003 0.000 0.245 33 I C 2.535 178.740 176.117 0.147 0.000 1.097 33 I CA 1.157 62.554 61.300 0.161 0.000 1.363 33 I CB -0.390 37.792 38.000 0.303 0.000 1.051 33 I HN 0.156 nan 8.210 nan 0.000 0.413 34 A N 0.218 123.150 122.820 0.186 0.000 1.877 34 A HA -0.268 4.053 4.320 0.003 0.000 0.216 34 A C 2.316 179.941 177.584 0.067 0.000 1.186 34 A CA 1.922 54.040 52.037 0.134 0.000 0.620 34 A CB -0.678 18.419 19.000 0.161 0.000 0.822 34 A HN 0.483 nan 8.150 nan 0.000 0.443 35 E N -0.142 120.093 120.200 0.059 0.000 2.038 35 E HA -0.172 4.179 4.350 0.003 0.000 0.195 35 E C 2.110 178.730 176.600 0.033 0.000 1.000 35 E CA 1.191 57.613 56.400 0.037 0.000 0.803 35 E CB -0.281 29.438 29.700 0.031 0.000 0.750 35 E HN 0.523 nan 8.360 nan 0.000 0.448 36 A N 0.687 123.531 122.820 0.040 0.000 2.070 36 A HA -0.055 4.266 4.320 0.003 0.000 0.220 36 A C 2.196 179.799 177.584 0.031 0.000 1.159 36 A CA 1.572 53.629 52.037 0.035 0.000 0.656 36 A CB -0.457 18.567 19.000 0.039 0.000 0.800 36 A HN 0.392 nan 8.150 nan 0.000 0.453 37 A N -2.031 120.807 122.820 0.031 0.000 2.169 37 A HA 0.417 4.739 4.320 0.003 0.000 0.212 37 A C 1.702 179.294 177.584 0.015 0.000 1.153 37 A CA 1.227 53.276 52.037 0.020 0.000 0.756 37 A CB -0.614 18.387 19.000 0.003 0.000 0.813 37 A HN 1.830 nan 8.150 nan 0.000 0.471 38 G N -2.005 106.804 108.800 0.015 0.000 2.138 38 G HA2 0.178 4.140 3.960 0.003 0.000 0.193 38 G HA3 0.178 4.140 3.960 0.003 0.000 0.193 38 G C 0.351 175.251 174.900 -0.000 0.000 0.998 38 G CA 0.110 45.215 45.100 0.009 0.000 0.668 38 G HN 1.473 nan 8.290 nan 0.000 0.516 39 A N -0.063 122.758 122.820 0.002 0.000 2.483 39 A HA 0.626 4.948 4.320 0.003 0.000 0.238 39 A C 1.866 179.446 177.584 -0.007 0.000 1.070 39 A CA 0.750 52.783 52.037 -0.006 0.000 0.770 39 A CB 0.610 19.614 19.000 0.007 0.000 1.008 39 A HN 1.612 nan 8.150 nan 0.000 0.497 40 V N -0.995 118.910 119.914 -0.016 0.000 3.129 40 V HA 0.483 4.604 4.120 0.003 0.000 0.259 40 V C 0.803 176.881 176.094 -0.027 0.000 1.116 40 V CA 1.224 63.516 62.300 -0.014 0.000 1.127 40 V CB -1.557 30.264 31.823 -0.004 0.000 0.742 40 V HN 1.750 nan 8.190 nan 0.000 0.474 41 A N -0.153 122.644 122.820 -0.038 0.000 2.586 41 A HA 0.796 5.117 4.320 0.003 0.000 0.290 41 A C -0.864 176.713 177.584 -0.013 0.000 1.086 41 A CA 0.022 52.037 52.037 -0.038 0.000 0.665 41 A CB 1.694 20.639 19.000 -0.091 0.000 1.279 41 A HN 1.295 nan 8.150 nan 0.000 0.423 42 V N -1.888 118.031 119.914 0.009 0.000 2.769 42 V HA 0.889 5.011 4.120 0.003 0.000 0.312 42 V C -0.366 175.758 176.094 0.050 0.000 1.061 42 V CA -0.776 61.546 62.300 0.037 0.000 0.931 42 V CB 1.661 33.506 31.823 0.037 0.000 1.010 42 V HN 1.194 nan 8.190 nan 0.000 0.433 43 M N 4.359 124.007 119.600 0.080 0.000 2.055 43 M HA 0.783 5.264 4.480 0.003 0.000 0.347 43 M C 0.016 176.339 176.300 0.040 0.000 1.123 43 M CA -0.588 54.760 55.300 0.079 0.000 1.035 43 M CB 0.275 32.954 32.600 0.130 0.000 1.484 43 M HN 1.164 nan 8.290 nan 0.000 0.428 44 A N 6.616 129.445 122.820 0.015 0.000 2.409 44 A HA 0.663 4.985 4.320 0.003 0.000 0.267 44 A C -0.925 176.653 177.584 -0.010 0.000 1.127 44 A CA -0.342 51.692 52.037 -0.005 0.000 0.795 44 A CB -0.065 18.926 19.000 -0.014 0.000 1.061 44 A HN 0.921 nan 8.150 nan 0.000 0.502 45 L N 1.479 122.693 121.223 -0.016 0.000 2.333 45 L HA 0.575 4.917 4.340 0.003 0.000 0.263 45 L C 0.291 177.147 176.870 -0.023 0.000 1.014 45 L CA -0.638 54.193 54.840 -0.016 0.000 0.820 45 L CB 2.002 44.057 42.059 -0.007 0.000 1.352 45 L HN 0.921 nan 8.230 nan 0.000 0.421 57 G N -0.000 108.803 108.800 0.006 0.000 3.038 57 G HA2 0.172 4.133 3.960 0.003 0.000 0.241 57 G HA3 0.172 4.133 3.960 0.003 0.000 0.241 57 G C -0.222 174.682 174.900 0.007 0.000 0.968 57 G CA -0.104 45.000 45.100 0.006 0.000 0.949 57 G HN 1.280 nan 8.290 nan 0.000 0.394 58 V N 2.612 122.531 119.914 0.009 0.000 2.488 58 V HA 0.607 4.729 4.120 0.003 0.000 0.277 58 V C 1.089 177.189 176.094 0.010 0.000 1.046 58 V CA 0.266 62.573 62.300 0.012 0.000 0.986 58 V CB 1.440 33.274 31.823 0.018 0.000 0.989 58 V HN 1.714 nan 8.190 nan 0.000 0.475 59 A N 7.088 129.913 122.820 0.009 0.000 2.260 59 A HA 0.656 4.978 4.320 0.003 0.000 0.312 59 A C 0.307 177.894 177.584 0.005 0.000 1.321 59 A CA -0.516 51.524 52.037 0.004 0.000 0.928 59 A CB 0.189 19.189 19.000 0.001 0.000 1.158 59 A HN 0.888 nan 8.150 nan 0.000 0.542 60 R N 1.720 122.220 120.500 -0.001 0.000 2.843 60 R HA 0.547 4.889 4.340 0.003 0.000 0.232 60 R C 0.447 176.728 176.300 -0.032 0.000 1.305 60 R CA -1.031 55.063 56.100 -0.010 0.000 1.096 60 R CB 0.772 31.067 30.300 -0.009 0.000 1.455 60 R HN 0.865 nan 8.270 nan 0.000 0.520 61 M N 1.278 120.840 119.600 -0.063 0.000 2.250 61 M HA 0.125 4.607 4.480 0.003 0.000 0.337 61 M C -0.325 175.944 176.300 -0.051 0.000 1.161 61 M CA 0.252 55.510 55.300 -0.070 0.000 1.088 61 M CB 0.669 33.201 32.600 -0.114 0.000 1.639 61 M HN 0.686 nan 8.290 nan 0.000 0.447 62 A N 3.831 126.625 122.820 -0.043 0.000 2.445 62 A HA 0.053 4.375 4.320 0.003 0.000 0.242 62 A C -0.004 177.559 177.584 -0.034 0.000 1.075 62 A CA -0.306 51.711 52.037 -0.034 0.000 0.777 62 A CB 0.031 19.013 19.000 -0.031 0.000 1.013 62 A HN 0.926 nan 8.150 nan 0.000 0.493 63 D N 2.138 122.521 120.400 -0.027 0.000 2.531 63 D HA 0.013 4.654 4.640 0.003 0.000 0.239 63 D C -1.394 174.890 176.300 -0.025 0.000 1.144 63 D CA -0.938 53.048 54.000 -0.024 0.000 0.869 63 D CB 0.854 41.642 40.800 -0.019 0.000 1.160 63 D HN 0.155 nan 8.370 nan 0.000 0.484 64 P HA -0.131 nan 4.420 nan 0.000 0.217 64 P C 1.277 178.564 177.300 -0.021 0.000 1.148 64 P CA 1.190 64.276 63.100 -0.024 0.000 0.828 64 P CB 0.160 31.848 31.700 -0.021 0.000 0.783 65 T N -0.795 113.748 114.554 -0.019 0.000 2.684 65 T HA -0.127 4.225 4.350 0.003 0.000 0.267 65 T C 1.818 176.505 174.700 -0.021 0.000 1.036 65 T CA 1.419 63.509 62.100 -0.018 0.000 1.148 65 T CB -1.012 67.846 68.868 -0.016 0.000 0.863 65 T HN -0.074 nan 8.240 nan 0.000 0.436 66 V N 0.875 120.775 119.914 -0.023 0.000 2.343 66 V HA -0.129 3.993 4.120 0.003 0.000 0.247 66 V C 2.348 178.426 176.094 -0.027 0.000 1.051 66 V CA 1.430 63.714 62.300 -0.027 0.000 1.036 66 V CB -0.557 31.249 31.823 -0.028 0.000 0.654 66 V HN 0.399 nan 8.190 nan 0.000 0.451 67 I N -0.084 120.471 120.570 -0.026 0.000 2.226 67 I HA -0.226 3.945 4.170 0.003 0.000 0.245 67 I C 2.501 178.605 176.117 -0.021 0.000 1.100 67 I CA 1.667 62.952 61.300 -0.024 0.000 1.374 67 I CB -0.397 37.587 38.000 -0.027 0.000 1.057 67 I HN 0.349 nan 8.210 nan 0.000 0.413 68 E N 0.036 120.224 120.200 -0.020 0.000 2.072 68 E HA -0.292 4.059 4.350 0.003 0.000 0.191 68 E C 2.076 178.666 176.600 -0.016 0.000 0.985 68 E CA 1.338 57.728 56.400 -0.017 0.000 0.801 68 E CB -0.206 29.485 29.700 -0.015 0.000 0.750 68 E HN 0.565 nan 8.360 nan 0.000 0.452 69 E N 1.042 121.230 120.200 -0.019 0.000 2.077 69 E HA -0.183 4.169 4.350 0.003 0.000 0.193 69 E C 2.069 178.656 176.600 -0.022 0.000 0.989 69 E CA 1.295 57.683 56.400 -0.021 0.000 0.800 69 E CB 0.095 29.780 29.700 -0.025 0.000 0.746 69 E HN 0.027 nan 8.360 nan 0.000 0.452 70 V N 1.068 120.967 119.914 -0.024 0.000 2.358 70 V HA -0.260 3.861 4.120 0.003 0.000 0.246 70 V C 2.515 178.601 176.094 -0.013 0.000 1.047 70 V CA 2.004 64.291 62.300 -0.022 0.000 1.035 70 V CB -0.458 31.350 31.823 -0.024 0.000 0.658 70 V HN 0.392 nan 8.190 nan 0.000 0.452 71 M N 0.324 119.917 119.600 -0.012 0.000 2.149 71 M HA -0.194 4.288 4.480 0.003 0.000 0.261 71 M C 1.924 178.221 176.300 -0.006 0.000 1.064 71 M CA 1.731 57.027 55.300 -0.007 0.000 1.102 71 M CB -0.610 31.985 32.600 -0.009 0.000 1.369 71 M HN 0.371 nan 8.290 nan 0.000 0.408 72 N N 0.393 119.088 118.700 -0.008 0.000 2.459 72 N HA 0.007 4.748 4.740 0.003 0.000 0.181 72 N C 1.460 176.967 175.510 -0.005 0.000 1.046 72 N CA 1.178 54.224 53.050 -0.006 0.000 0.904 72 N CB -0.235 38.247 38.487 -0.008 0.000 0.964 72 N HN 0.327 nan 8.380 nan 0.000 0.444 73 A N 0.029 122.845 122.820 -0.007 0.000 2.030 73 A HA 0.179 4.500 4.320 0.003 0.000 0.215 73 A C 0.936 178.520 177.584 0.000 0.000 1.164 73 A CA 0.531 52.564 52.037 -0.006 0.000 0.697 73 A CB 0.061 19.053 19.000 -0.012 0.000 0.827 73 A HN 0.088 nan 8.150 nan 0.000 0.457 74 V N -4.898 115.017 119.914 0.002 0.000 3.102 74 V HA 0.703 4.824 4.120 0.003 0.000 0.312 74 V C 0.395 176.494 176.094 0.007 0.000 1.135 74 V CA -0.003 62.301 62.300 0.007 0.000 1.022 74 V CB 1.535 33.364 31.823 0.010 0.000 1.056 74 V HN -0.048 nan 8.190 nan 0.000 0.436 75 S N 1.096 116.802 115.700 0.009 0.000 2.502 75 S HA 0.383 4.854 4.470 0.003 0.000 0.215 75 S C 0.755 175.361 174.600 0.010 0.000 1.009 75 S CA 0.286 58.492 58.200 0.009 0.000 0.908 75 S CB -0.308 62.897 63.200 0.009 0.000 0.801 75 S HN 0.804 nan 8.310 nan 0.000 0.505 76 I N 0.563 121.139 120.570 0.011 0.000 2.945 76 I HA 0.392 4.563 4.170 0.003 0.000 0.292 76 I C -2.818 173.306 176.117 0.012 0.000 1.093 76 I CA -2.501 58.805 61.300 0.010 0.000 1.336 76 I CB -0.280 37.725 38.000 0.008 0.000 1.435 76 I HN -0.193 nan 8.210 nan 0.000 0.593 77 P HA 0.096 nan 4.420 nan 0.000 0.266 77 P C -0.807 176.504 177.300 0.019 0.000 1.195 77 P CA -0.046 63.068 63.100 0.024 0.000 0.768 77 P CB 0.650 32.369 31.700 0.033 0.000 0.838 78 V N 4.616 124.546 119.914 0.027 0.000 2.417 78 V HA 0.405 4.527 4.120 0.003 0.000 0.291 78 V C 0.319 176.435 176.094 0.036 0.000 1.024 78 V CA -0.322 61.992 62.300 0.022 0.000 0.861 78 V CB 1.198 33.027 31.823 0.009 0.000 0.985 78 V HN 0.479 nan 8.190 nan 0.000 0.436 79 M N 3.608 123.231 119.600 0.038 0.000 2.654 79 M HA 0.920 5.401 4.480 0.003 0.000 0.310 79 M C -0.190 176.119 176.300 0.015 0.000 1.211 79 M CA -0.554 54.775 55.300 0.049 0.000 0.947 79 M CB 2.213 34.855 32.600 0.070 0.000 1.647 79 M HN 0.705 nan 8.290 nan 0.000 0.481 80 A N 1.001 123.815 122.820 -0.010 0.000 2.602 80 A HA 0.758 5.079 4.320 0.003 0.000 0.290 80 A C -1.570 175.985 177.584 -0.048 0.000 1.114 80 A CA -0.985 51.034 52.037 -0.030 0.000 0.683 80 A CB 1.763 20.738 19.000 -0.042 0.000 1.281 80 A HN 0.784 nan 8.150 nan 0.000 0.416 81 K N 0.178 120.551 120.400 -0.045 0.000 2.156 81 K HA 0.675 4.997 4.320 0.003 0.000 0.254 81 K C -0.588 175.984 176.600 -0.048 0.000 0.950 81 K CA -0.706 55.555 56.287 -0.043 0.000 0.849 81 K CB 2.058 34.537 32.500 -0.035 0.000 1.100 81 K HN 0.828 nan 8.250 nan 0.000 0.434 82 V N -1.350 118.546 119.914 -0.030 0.000 3.001 82 V HA 0.532 4.654 4.120 0.003 0.000 0.314 82 V C -0.353 175.750 176.094 0.015 0.000 1.099 82 V CA -1.418 60.868 62.300 -0.022 0.000 0.989 82 V CB 1.645 33.461 31.823 -0.011 0.000 1.040 82 V HN 0.673 nan 8.190 nan 0.000 0.434 83 R N 1.523 122.041 120.500 0.031 0.000 2.623 83 R HA 0.411 4.752 4.340 0.003 0.000 0.271 83 R C -0.152 176.188 176.300 0.067 0.000 1.043 83 R CA -0.246 55.889 56.100 0.059 0.000 1.083 83 R CB 0.412 30.780 30.300 0.113 0.000 0.974 83 R HN 0.690 nan 8.270 nan 0.000 0.436 84 I N 2.094 122.663 120.570 -0.001 0.000 2.826 84 I HA -0.170 4.002 4.170 0.003 0.000 0.295 84 I C 1.496 177.578 176.117 -0.059 0.000 1.213 84 I CA 1.501 62.748 61.300 -0.088 0.000 1.436 84 I CB 0.337 38.190 38.000 -0.246 0.000 1.348 84 I HN 1.020 nan 8.210 nan 0.000 0.570 85 G N 4.246 113.029 108.800 -0.028 0.000 2.205 85 G HA2 -0.299 3.663 3.960 0.003 0.000 0.261 85 G HA3 -0.299 3.663 3.960 0.003 0.000 0.261 85 G C 0.474 175.455 174.900 0.135 0.000 0.980 85 G CA -0.152 44.975 45.100 0.045 0.000 0.632 85 G HN 0.752 nan 8.290 nan 0.000 0.533 86 H N 0.186 119.304 119.070 0.079 0.000 2.982 86 H HA 0.330 4.887 4.556 0.002 0.000 0.261 86 H C 1.235 176.672 175.328 0.182 0.000 1.603 86 H CA -0.276 55.842 56.048 0.116 0.000 1.398 86 H CB -0.463 29.342 29.762 0.071 0.000 1.693 86 H HN 0.417 nan 8.280 nan 0.000 0.535 87 Y N 3.739 124.214 120.300 0.291 0.000 2.165 87 Y HA -0.269 4.282 4.550 0.002 0.000 0.286 87 Y C 1.556 177.696 175.900 0.399 0.000 1.155 87 Y CA 1.974 60.274 58.100 0.334 0.000 1.164 87 Y CB -0.008 38.597 38.460 0.243 0.000 0.978 87 Y HN 0.339 nan 8.280 nan 0.000 0.513 88 V N 0.395 120.614 119.914 0.509 0.000 2.453 88 V HA -0.222 3.900 4.120 0.003 0.000 0.247 88 V C 2.136 178.298 176.094 0.114 0.000 1.048 88 V CA 1.967 64.444 62.300 0.295 0.000 1.049 88 V CB -0.602 31.428 31.823 0.345 0.000 0.672 88 V HN 0.377 nan 8.190 nan 0.000 0.457 89 E N 0.582 120.762 120.200 -0.033 0.000 2.097 89 E HA -0.282 4.069 4.350 0.003 0.000 0.196 89 E C 2.330 178.894 176.600 -0.060 0.000 1.000 89 E CA 1.582 57.854 56.400 -0.213 0.000 0.804 89 E CB -0.305 29.113 29.700 -0.470 0.000 0.740 89 E HN 0.609 nan 8.360 nan 0.000 0.454 90 A N 1.392 124.223 122.820 0.019 0.000 1.898 90 A HA -0.166 4.156 4.320 0.003 0.000 0.216 90 A C 2.021 179.702 177.584 0.162 0.000 1.181 90 A CA 1.072 53.121 52.037 0.019 0.000 0.620 90 A CB -0.322 18.653 19.000 -0.042 0.000 0.819 90 A HN 0.087 nan 8.150 nan 0.000 0.442 91 R N -0.514 120.108 120.500 0.202 0.000 2.148 91 R HA -0.055 4.287 4.340 0.003 0.000 0.227 91 R C 1.965 178.282 176.300 0.029 0.000 1.103 91 R CA 1.295 57.454 56.100 0.098 0.000 0.983 91 R CB -0.670 29.557 30.300 -0.121 0.000 0.874 91 R HN 0.426 nan 8.270 nan 0.000 0.451 92 V N 1.749 121.669 119.914 0.010 0.000 2.307 92 V HA -0.194 3.928 4.120 0.003 0.000 0.245 92 V C 2.469 178.550 176.094 -0.022 0.000 1.045 92 V CA 1.460 63.753 62.300 -0.012 0.000 1.024 92 V CB -0.392 31.416 31.823 -0.025 0.000 0.651 92 V HN 0.234 nan 8.190 nan 0.000 0.449 93 L N -0.057 121.144 121.223 -0.036 0.000 2.012 93 L HA -0.250 4.091 4.340 0.003 0.000 0.210 93 L C 2.614 179.456 176.870 -0.048 0.000 1.073 93 L CA 2.278 57.084 54.840 -0.056 0.000 0.748 93 L CB -0.634 41.367 42.059 -0.098 0.000 0.891 93 L HN 0.488 nan 8.230 nan 0.000 0.431 94 E N 0.480 120.667 120.200 -0.022 0.000 2.058 94 E HA -0.270 4.082 4.350 0.003 0.000 0.194 94 E C 2.179 178.772 176.600 -0.011 0.000 0.997 94 E CA 1.422 57.821 56.400 -0.003 0.000 0.801 94 E CB -0.048 29.706 29.700 0.091 0.000 0.746 94 E HN 0.443 nan 8.360 nan 0.000 0.450 95 A N 0.975 123.790 122.820 -0.009 0.000 1.972 95 A HA -0.122 4.199 4.320 0.003 0.000 0.219 95 A C 2.180 179.754 177.584 -0.017 0.000 1.169 95 A CA 1.064 53.092 52.037 -0.014 0.000 0.635 95 A CB -0.553 18.439 19.000 -0.014 0.000 0.810 95 A HN 0.360 nan 8.150 nan 0.000 0.446 96 L N -1.475 119.735 121.223 -0.021 0.000 2.465 96 L HA 0.084 4.426 4.340 0.003 0.000 0.224 96 L C 1.643 178.500 176.870 -0.022 0.000 1.145 96 L CA 0.659 55.486 54.840 -0.021 0.000 0.834 96 L CB -0.377 41.667 42.059 -0.026 0.000 0.944 96 L HN 0.620 nan 8.230 nan 0.000 0.451 97 G N 0.597 109.383 108.800 -0.025 0.000 2.140 97 G HA2 -0.223 3.738 3.960 0.003 0.000 0.211 97 G HA3 -0.223 3.738 3.960 0.003 0.000 0.211 97 G C 0.262 175.146 174.900 -0.027 0.000 1.013 97 G CA 0.070 45.156 45.100 -0.023 0.000 0.705 97 G HN 0.211 nan 8.290 nan 0.000 0.508 98 V N -2.448 117.442 119.914 -0.039 0.000 3.096 98 V HA 0.508 4.630 4.120 0.003 0.000 0.306 98 V C 1.142 177.212 176.094 -0.040 0.000 1.088 98 V CA 0.632 62.910 62.300 -0.037 0.000 1.129 98 V CB 1.182 32.973 31.823 -0.054 0.000 1.014 98 V HN 0.115 nan 8.190 nan 0.000 0.486 99 D N 0.662 121.061 120.400 -0.002 0.000 2.305 99 D HA 0.125 4.766 4.640 0.003 0.000 0.206 99 D C -0.370 175.943 176.300 0.022 0.000 0.974 99 D CA 1.534 55.548 54.000 0.023 0.000 0.871 99 D CB 0.332 41.180 40.800 0.080 0.000 0.947 99 D HN 0.715 nan 8.370 nan 0.000 0.516 100 Y N -0.543 119.686 120.300 -0.120 0.000 2.521 100 Y HA 0.319 4.870 4.550 0.002 0.000 0.328 100 Y C -1.207 174.551 175.900 -0.236 0.000 1.151 100 Y CA -0.755 57.248 58.100 -0.162 0.000 1.054 100 Y CB 1.722 40.125 38.460 -0.095 0.000 1.338 100 Y HN -0.331 nan 8.280 nan 0.000 0.453 101 I N 3.439 123.854 120.570 -0.258 0.000 2.404 101 I HA 0.250 4.422 4.170 0.003 0.000 0.293 101 I C -1.027 175.013 176.117 -0.128 0.000 0.992 101 I CA -0.706 60.377 61.300 -0.362 0.000 1.149 101 I CB 1.485 38.940 38.000 -0.909 0.000 1.315 101 I HN 0.494 nan 8.210 nan 0.000 0.446 102 D N 6.367 126.746 120.400 -0.035 0.000 2.359 102 D HA 0.049 4.690 4.640 0.003 0.000 0.230 102 D C -0.171 176.156 176.300 0.045 0.000 1.118 102 D CA -0.224 53.786 54.000 0.017 0.000 0.844 102 D CB 0.872 41.643 40.800 -0.048 0.000 1.059 102 D HN 0.467 nan 8.370 nan 0.000 0.493 103 E N 2.971 123.263 120.200 0.153 0.000 2.003 103 E HA 0.161 4.512 4.350 0.003 0.000 0.279 103 E C -1.059 175.587 176.600 0.076 0.000 1.132 103 E CA -0.240 56.250 56.400 0.150 0.000 0.888 103 E CB 0.315 30.149 29.700 0.224 0.000 1.056 103 E HN 0.181 nan 8.360 nan 0.000 0.399 104 S N 3.767 119.485 115.700 0.029 0.000 2.498 104 S HA 0.065 4.536 4.470 0.003 0.000 0.317 104 S C 0.827 175.423 174.600 -0.007 0.000 1.090 104 S CA -0.811 57.386 58.200 -0.004 0.000 1.089 104 S CB 1.143 64.326 63.200 -0.027 0.000 0.997 104 S HN 0.664 nan 8.310 nan 0.000 0.470 105 E N 4.399 124.596 120.200 -0.006 0.000 2.478 105 E HA -0.081 4.270 4.350 0.003 0.000 0.198 105 E C 1.513 178.106 176.600 -0.011 0.000 1.046 105 E CA 1.077 57.472 56.400 -0.008 0.000 0.870 105 E CB -0.603 29.098 29.700 0.001 0.000 0.818 105 E HN 0.565 nan 8.360 nan 0.000 0.527 106 V N -1.617 118.288 119.914 -0.016 0.000 3.235 106 V HA 0.130 4.251 4.120 0.003 0.000 0.259 106 V C 1.023 177.111 176.094 -0.009 0.000 1.133 106 V CA -0.143 62.150 62.300 -0.012 0.000 1.128 106 V CB -0.476 31.337 31.823 -0.016 0.000 0.757 106 V HN -0.040 nan 8.190 nan 0.000 0.469 107 L N 1.218 122.435 121.223 -0.010 0.000 2.475 107 L HA 0.403 4.744 4.340 0.003 0.000 0.253 107 L C 0.875 177.744 176.870 -0.000 0.000 1.198 107 L CA 0.646 55.484 54.840 -0.004 0.000 0.814 107 L CB 0.624 42.681 42.059 -0.004 0.000 1.134 107 L HN 0.153 nan 8.230 nan 0.000 0.478 108 T N 2.986 117.544 114.554 0.007 0.000 2.752 108 T HA 0.210 4.562 4.350 0.003 0.000 0.295 108 T C -2.327 172.379 174.700 0.009 0.000 0.923 108 T CA -0.868 61.236 62.100 0.007 0.000 1.112 108 T CB 0.292 69.168 68.868 0.013 0.000 0.884 108 T HN 0.322 nan 8.240 nan 0.000 0.525 109 P HA 0.123 nan 4.420 nan 0.000 0.264 109 P C 0.193 177.488 177.300 -0.008 0.000 1.183 109 P CA -0.045 63.040 63.100 -0.026 0.000 0.763 109 P CB 0.499 32.165 31.700 -0.057 0.000 0.807 110 A N 2.602 125.425 122.820 0.005 0.000 2.044 110 A HA 0.039 4.360 4.320 0.003 0.000 0.213 110 A C 0.715 178.278 177.584 -0.035 0.000 1.169 110 A CA 1.036 53.071 52.037 -0.004 0.000 0.724 110 A CB -0.053 18.946 19.000 -0.001 0.000 0.840 110 A HN 0.483 nan 8.150 nan 0.000 0.463 111 D N -0.790 119.583 120.400 -0.045 0.000 2.542 111 D HA 0.312 4.954 4.640 0.003 0.000 0.252 111 D C -0.262 175.974 176.300 -0.106 0.000 1.222 111 D CA -0.228 53.747 54.000 -0.041 0.000 0.895 111 D CB 1.432 42.245 40.800 0.022 0.000 1.207 111 D HN 0.220 nan 8.370 nan 0.000 0.558 112 E N 1.426 121.560 120.200 -0.110 0.000 2.502 112 E HA 0.003 4.354 4.350 0.003 0.000 0.194 112 E C 0.619 177.094 176.600 -0.207 0.000 1.062 112 E CA 0.623 56.941 56.400 -0.137 0.000 0.867 112 E CB 0.670 30.312 29.700 -0.096 0.000 0.888 112 E HN 0.516 nan 8.360 nan 0.000 0.510 113 E N -1.089 118.911 120.200 -0.333 0.000 2.391 113 E HA 0.107 4.459 4.350 0.003 0.000 0.206 113 E C -0.513 175.622 176.600 -0.776 0.000 0.851 113 E CA 0.042 56.048 56.400 -0.656 0.000 1.059 113 E CB 0.664 29.717 29.700 -1.078 0.000 1.065 113 E HN -0.001 nan 8.360 nan 0.000 0.512 114 F N 1.272 121.233 119.950 0.017 0.000 2.477 114 F HA 0.360 4.888 4.527 0.002 0.000 0.335 114 F C 0.436 176.259 175.800 0.039 0.000 1.130 114 F CA -0.988 57.046 58.000 0.057 0.000 0.948 114 F CB 0.955 39.970 39.000 0.024 0.000 1.154 114 F HN -0.118 nan 8.300 nan 0.000 0.439 115 H N 2.587 121.732 119.070 0.126 0.000 2.603 115 H HA 0.362 4.920 4.556 0.003 0.000 0.370 115 H C 0.282 175.646 175.328 0.060 0.000 1.225 115 H CA -0.496 55.588 56.048 0.060 0.000 1.410 115 H CB 1.357 31.121 29.762 0.003 0.000 1.495 115 H HN 0.458 nan 8.280 nan 0.000 0.602 116 I N 1.361 121.999 120.570 0.113 0.000 2.775 116 I HA -0.181 3.991 4.170 0.003 0.000 0.290 116 I C 0.911 177.027 176.117 -0.003 0.000 1.203 116 I CA 0.379 61.714 61.300 0.058 0.000 1.433 116 I CB 0.084 38.010 38.000 -0.124 0.000 1.354 116 I HN 0.467 nan 8.210 nan 0.000 0.579 117 D N 6.385 126.848 120.400 0.106 0.000 2.441 117 D HA 0.019 4.661 4.640 0.003 0.000 0.243 117 D C 0.898 177.249 176.300 0.085 0.000 1.257 117 D CA 0.238 54.288 54.000 0.083 0.000 1.027 117 D CB 0.394 41.263 40.800 0.115 0.000 1.084 117 D HN 0.364 nan 8.370 nan 0.000 0.514 118 K N 1.588 121.881 120.400 -0.177 0.000 2.365 118 K HA -0.009 4.312 4.320 0.003 0.000 0.199 118 K C 1.789 178.412 176.600 0.039 0.000 1.045 118 K CA 0.398 56.435 56.287 -0.417 0.000 0.962 118 K CB 0.374 32.354 32.500 -0.868 0.000 0.759 118 K HN 0.268 nan 8.250 nan 0.000 0.469 119 R N 0.703 121.242 120.500 0.066 0.000 2.152 119 R HA -0.100 4.241 4.340 0.003 0.000 0.232 119 R C 1.580 177.968 176.300 0.147 0.000 1.117 119 R CA 0.889 57.045 56.100 0.094 0.000 0.981 119 R CB -0.049 30.283 30.300 0.053 0.000 0.870 119 R HN 0.183 nan 8.270 nan 0.000 0.451 120 Q N -0.379 119.556 119.800 0.224 0.000 2.444 120 Q HA 0.092 4.434 4.340 0.003 0.000 0.206 120 Q C -0.228 175.787 176.000 0.024 0.000 0.948 120 Q CA 0.605 56.483 55.803 0.125 0.000 0.946 120 Q CB 0.244 29.055 28.738 0.122 0.000 1.027 120 Q HN 0.217 nan 8.270 nan 0.000 0.513 121 F N 0.110 120.109 119.950 0.082 0.000 2.458 121 F HA 0.134 4.662 4.527 0.002 0.000 0.330 121 F C 1.772 177.613 175.800 0.068 0.000 1.082 121 F CA -0.405 57.658 58.000 0.105 0.000 0.995 121 F CB 1.648 40.814 39.000 0.277 0.000 1.170 121 F HN -0.120 nan 8.300 nan 0.000 0.478 122 T N -0.643 114.015 114.554 0.173 0.000 2.894 122 T HA -0.012 4.339 4.350 0.003 0.000 0.258 122 T C 0.827 175.571 174.700 0.074 0.000 1.043 122 T CA 0.392 62.548 62.100 0.093 0.000 1.141 122 T CB -0.320 68.566 68.868 0.030 0.000 0.873 122 T HN 0.307 nan 8.240 nan 0.000 0.449 123 V N 4.890 124.851 119.914 0.078 0.000 2.694 123 V HA 0.278 4.399 4.120 0.003 0.000 0.306 123 V C -2.100 173.899 176.094 -0.159 0.000 1.054 123 V CA -1.920 60.328 62.300 -0.087 0.000 1.161 123 V CB 0.684 32.414 31.823 -0.154 0.000 0.916 123 V HN 0.413 nan 8.190 nan 0.000 0.490 124 P HA 0.300 nan 4.420 nan 0.000 0.274 124 P C -1.201 175.738 177.300 -0.602 0.000 1.237 124 P CA 0.011 62.798 63.100 -0.523 0.000 0.793 124 P CB 0.462 31.506 31.700 -1.094 0.000 0.977 125 F N -0.263 119.521 119.950 -0.276 0.000 2.532 125 F HA 0.423 4.952 4.527 0.002 0.000 0.321 125 F C 0.306 176.232 175.800 0.210 0.000 1.089 125 F CA -1.059 56.919 58.000 -0.037 0.000 0.926 125 F CB 2.105 41.054 39.000 -0.084 0.000 1.168 125 F HN 0.017 nan 8.300 nan 0.000 0.459 126 V N 3.133 123.295 119.914 0.414 0.000 2.532 126 V HA 0.634 4.755 4.120 0.003 0.000 0.295 126 V C -0.978 175.215 176.094 0.164 0.000 1.041 126 V CA -0.384 62.069 62.300 0.254 0.000 0.926 126 V CB 1.170 33.070 31.823 0.128 0.000 0.992 126 V HN 0.914 nan 8.190 nan 0.000 0.457 127 C N 4.253 123.616 119.300 0.104 0.000 2.802 127 C HA 0.838 5.300 4.460 0.003 0.000 0.307 127 C C 0.686 175.688 174.990 0.019 0.000 1.222 127 C CA -0.551 58.505 59.018 0.063 0.000 1.580 127 C CB 1.333 29.103 27.740 0.050 0.000 2.119 127 C HN 1.133 nan 8.230 nan 0.000 0.479 128 G N -0.049 108.753 108.800 0.003 0.000 2.504 128 G HA2 0.652 4.614 3.960 0.003 0.000 0.288 128 G HA3 0.652 4.614 3.960 0.003 0.000 0.288 128 G C -0.436 174.446 174.900 -0.032 0.000 1.182 128 G CA -0.019 45.070 45.100 -0.018 0.000 0.894 128 G HN 1.387 nan 8.290 nan 0.000 0.521 129 C N -0.835 118.433 119.300 -0.053 0.000 3.311 129 C HA 0.774 5.236 4.460 0.003 0.000 0.325 129 C C 0.499 175.380 174.990 -0.181 0.000 1.352 129 C CA -1.038 57.925 59.018 -0.091 0.000 1.308 129 C CB 1.469 29.179 27.740 -0.050 0.000 1.619 129 C HN 0.825 nan 8.230 nan 0.000 0.469 130 R N 0.402 120.762 120.500 -0.233 0.000 2.517 130 R HA 0.363 4.705 4.340 0.003 0.000 0.265 130 R C -0.856 175.383 176.300 -0.103 0.000 0.921 130 R CA 0.498 56.365 56.100 -0.388 0.000 1.054 130 R CB 0.526 30.496 30.300 -0.550 0.000 1.340 130 R HN 0.964 nan 8.270 nan 0.000 0.551 131 D N -1.908 118.456 120.400 -0.060 0.000 2.692 131 D HA 0.009 4.650 4.640 0.003 0.000 0.290 131 D C 0.097 176.387 176.300 -0.017 0.000 1.281 131 D CA -0.815 53.176 54.000 -0.016 0.000 0.804 131 D CB 0.485 41.276 40.800 -0.015 0.000 1.331 131 D HN -0.202 nan 8.370 nan 0.000 0.432 132 L N 0.748 121.967 121.223 -0.006 0.000 2.156 132 L HA 0.266 4.607 4.340 0.003 0.000 0.208 132 L C 2.073 178.934 176.870 -0.015 0.000 1.095 132 L CA 2.420 57.257 54.840 -0.005 0.000 0.770 132 L CB -0.928 41.132 42.059 0.002 0.000 0.914 132 L HN 0.749 nan 8.230 nan 0.000 0.439 133 G N -0.956 107.833 108.800 -0.018 0.000 2.446 133 G HA2 -0.344 3.617 3.960 0.003 0.000 0.217 133 G HA3 -0.344 3.617 3.960 0.003 0.000 0.217 133 G C 1.497 176.374 174.900 -0.039 0.000 1.168 133 G CA 0.833 45.918 45.100 -0.024 0.000 0.771 133 G HN 0.532 nan 8.290 nan 0.000 0.551 134 E N 0.459 120.630 120.200 -0.049 0.000 2.077 134 E HA -0.024 4.328 4.350 0.003 0.000 0.193 134 E C 2.782 179.339 176.600 -0.072 0.000 0.989 134 E CA 0.971 57.327 56.400 -0.072 0.000 0.800 134 E CB -0.265 29.388 29.700 -0.079 0.000 0.746 134 E HN 0.330 nan 8.360 nan 0.000 0.452 135 A N 1.266 124.058 122.820 -0.046 0.000 1.908 135 A HA -0.153 4.169 4.320 0.003 0.000 0.218 135 A C 2.407 179.972 177.584 -0.031 0.000 1.181 135 A CA 1.993 54.011 52.037 -0.031 0.000 0.627 135 A CB -0.843 18.153 19.000 -0.007 0.000 0.818 135 A HN 0.429 nan 8.150 nan 0.000 0.445 136 A N -0.441 122.362 122.820 -0.028 0.000 1.930 136 A HA -0.122 4.200 4.320 0.003 0.000 0.217 136 A C 2.228 179.790 177.584 -0.037 0.000 1.175 136 A CA 1.376 53.399 52.037 -0.023 0.000 0.627 136 A CB -0.431 18.559 19.000 -0.016 0.000 0.815 136 A HN 0.557 nan 8.150 nan 0.000 0.443 137 R N -0.794 119.672 120.500 -0.056 0.000 2.081 137 R HA -0.077 4.265 4.340 0.003 0.000 0.235 137 R C 2.327 178.567 176.300 -0.101 0.000 1.131 137 R CA 1.242 57.297 56.100 -0.075 0.000 0.960 137 R CB -0.273 29.969 30.300 -0.097 0.000 0.856 137 R HN 0.344 nan 8.270 nan 0.000 0.436 138 R N 0.732 121.160 120.500 -0.120 0.000 2.081 138 R HA -0.062 4.280 4.340 0.003 0.000 0.235 138 R C 2.275 178.535 176.300 -0.066 0.000 1.131 138 R CA 1.188 57.214 56.100 -0.124 0.000 0.960 138 R CB -0.629 29.608 30.300 -0.104 0.000 0.856 138 R HN 0.296 nan 8.270 nan 0.000 0.436 139 I N 0.893 121.440 120.570 -0.037 0.000 2.179 139 I HA -0.252 3.920 4.170 0.003 0.000 0.242 139 I C 2.528 178.634 176.117 -0.017 0.000 1.088 139 I CA 1.436 62.728 61.300 -0.013 0.000 1.357 139 I CB -0.465 37.535 38.000 0.000 0.000 1.051 139 I HN 0.092 nan 8.210 nan 0.000 0.409 140 A N 0.375 123.181 122.820 -0.023 0.000 1.978 140 A HA -0.230 4.092 4.320 0.003 0.000 0.220 140 A C 2.084 179.656 177.584 -0.021 0.000 1.170 140 A CA 1.707 53.734 52.037 -0.017 0.000 0.636 140 A CB -0.607 18.383 19.000 -0.017 0.000 0.810 140 A HN 0.498 nan 8.150 nan 0.000 0.448 141 E N -1.751 118.425 120.200 -0.039 0.000 2.478 141 E HA 0.233 4.584 4.350 0.003 0.000 0.198 141 E C 1.137 177.700 176.600 -0.061 0.000 1.046 141 E CA 0.400 56.773 56.400 -0.045 0.000 0.870 141 E CB -0.088 29.573 29.700 -0.065 0.000 0.818 141 E HN 0.762 nan 8.360 nan 0.000 0.527 142 G N 0.566 109.338 108.800 -0.046 0.000 2.168 142 G HA2 -0.219 3.743 3.960 0.003 0.000 0.197 142 G HA3 -0.219 3.743 3.960 0.003 0.000 0.197 142 G C 0.342 175.227 174.900 -0.024 0.000 0.997 142 G CA -0.281 44.800 45.100 -0.032 0.000 0.658 142 G HN 0.444 nan 8.290 nan 0.000 0.513 143 A N 0.372 123.176 122.820 -0.026 0.000 2.565 143 A HA 0.592 4.914 4.320 0.003 0.000 0.237 143 A C 1.406 179.041 177.584 0.086 0.000 1.053 143 A CA 1.411 53.476 52.037 0.046 0.000 0.755 143 A CB 0.353 19.378 19.000 0.040 0.000 0.980 143 A HN 0.993 nan 8.150 nan 0.000 0.506 144 S N 0.975 116.763 115.700 0.147 0.000 2.535 144 S HA 0.298 4.770 4.470 0.003 0.000 0.214 144 S C 0.304 175.020 174.600 0.193 0.000 0.980 144 S CA 0.431 58.720 58.200 0.148 0.000 0.907 144 S CB -0.268 63.004 63.200 0.121 0.000 0.790 144 S HN 0.798 nan 8.310 nan 0.000 0.510 145 M N 0.835 120.553 119.600 0.197 0.000 2.562 145 M HA 0.445 4.926 4.480 0.003 0.000 0.281 145 M C -2.457 173.904 176.300 0.102 0.000 1.195 145 M CA -0.534 54.843 55.300 0.128 0.000 0.888 145 M CB 1.246 33.898 32.600 0.086 0.000 1.731 145 M HN -0.003 nan 8.290 nan 0.000 0.493 146 L N 2.388 123.657 121.223 0.077 0.000 2.309 146 L HA 0.790 5.132 4.340 0.003 0.000 0.261 146 L C -0.789 176.157 176.870 0.126 0.000 1.021 146 L CA -0.902 53.988 54.840 0.083 0.000 0.823 146 L CB 2.543 44.645 42.059 0.071 0.000 1.366 146 L HN 0.824 nan 8.230 nan 0.000 0.423 147 R N -1.570 118.996 120.500 0.109 0.000 2.781 147 R HA 0.605 4.947 4.340 0.003 0.000 0.269 147 R C -1.036 175.326 176.300 0.103 0.000 1.025 147 R CA -0.856 55.346 56.100 0.169 0.000 0.914 147 R CB 1.255 31.629 30.300 0.125 0.000 1.236 147 R HN 0.565 nan 8.270 nan 0.000 0.465 148 T N -1.147 113.492 114.554 0.141 0.000 2.899 148 T HA 0.213 4.565 4.350 0.003 0.000 0.295 148 T C 0.687 175.460 174.700 0.122 0.000 1.033 148 T CA -0.703 61.489 62.100 0.154 0.000 1.084 148 T CB 1.210 70.211 68.868 0.221 0.000 0.979 148 T HN 0.661 nan 8.240 nan 0.000 0.532 149 K N 1.529 122.003 120.400 0.124 0.000 2.103 149 K HA 0.177 4.499 4.320 0.003 0.000 0.204 149 K C 1.621 178.334 176.600 0.189 0.000 1.052 149 K CA 0.695 57.037 56.287 0.092 0.000 0.945 149 K CB -0.893 31.596 32.500 -0.019 0.000 0.722 149 K HN 0.998 nan 8.250 nan 0.000 0.443 150 G N 1.905 110.930 108.800 0.375 0.000 2.598 150 G HA2 -0.348 3.614 3.960 0.003 0.000 0.269 150 G HA3 -0.348 3.614 3.960 0.003 0.000 0.269 150 G C -0.469 174.493 174.900 0.104 0.000 1.289 150 G CA 0.176 45.352 45.100 0.126 0.000 0.926 150 G HN 0.395 nan 8.290 nan 0.000 0.567 151 E N 0.712 120.938 120.200 0.042 0.000 3.132 151 E HA 0.453 4.804 4.350 0.003 0.000 0.241 151 E C -2.601 174.016 176.600 0.028 0.000 1.196 151 E CA -1.668 54.754 56.400 0.037 0.000 0.869 151 E CB 1.122 30.833 29.700 0.017 0.000 1.387 151 E HN 0.296 nan 8.360 nan 0.000 0.393 152 P HA 0.116 nan 4.420 nan 0.000 0.269 152 P C 0.647 177.961 177.300 0.023 0.000 1.209 152 P CA 0.951 64.065 63.100 0.022 0.000 0.776 152 P CB 0.836 32.542 31.700 0.011 0.000 0.876 153 G N 1.245 110.061 108.800 0.026 0.000 2.176 153 G HA2 -0.285 3.676 3.960 0.003 0.000 0.253 153 G HA3 -0.285 3.676 3.960 0.003 0.000 0.253 153 G C 0.839 175.755 174.900 0.027 0.000 0.979 153 G CA 0.669 45.785 45.100 0.027 0.000 0.641 153 G HN 0.665 nan 8.290 nan 0.000 0.530 154 T N -2.125 112.443 114.554 0.025 0.000 3.022 154 T HA 0.438 4.790 4.350 0.003 0.000 0.250 154 T C 2.378 177.093 174.700 0.024 0.000 1.060 154 T CA 1.470 63.583 62.100 0.021 0.000 1.013 154 T CB 0.359 69.236 68.868 0.016 0.000 0.982 154 T HN 2.106 nan 8.240 nan 0.000 0.508 155 G N 1.940 110.759 108.800 0.031 0.000 2.212 155 G HA2 -0.285 3.676 3.960 0.003 0.000 0.267 155 G HA3 -0.285 3.676 3.960 0.003 0.000 0.267 155 G C -0.033 174.883 174.900 0.025 0.000 1.002 155 G CA 0.273 45.394 45.100 0.035 0.000 0.729 155 G HN 0.762 nan 8.290 nan 0.000 0.517 156 N N 0.157 118.867 118.700 0.017 0.000 2.446 156 N HA 0.440 5.181 4.740 0.003 0.000 0.265 156 N C 1.543 177.053 175.510 -0.001 0.000 0.975 156 N CA -0.632 52.422 53.050 0.006 0.000 0.928 156 N CB 0.727 39.215 38.487 0.001 0.000 1.160 156 N HN 0.424 nan 8.380 nan 0.000 0.495 157 I N 1.263 121.832 120.570 -0.002 0.000 3.444 157 I HA 0.025 4.197 4.170 0.003 0.000 0.287 157 I C 1.557 177.649 176.117 -0.040 0.000 1.302 157 I CA 0.122 61.415 61.300 -0.012 0.000 1.368 157 I CB 0.006 38.005 38.000 -0.002 0.000 1.048 157 I HN 0.212 nan 8.210 nan 0.000 0.487 158 V N 1.980 121.869 119.914 -0.042 0.000 2.380 158 V HA -0.243 3.879 4.120 0.003 0.000 0.251 158 V C 2.616 178.638 176.094 -0.120 0.000 1.063 158 V CA 2.250 64.515 62.300 -0.059 0.000 1.055 158 V CB -0.335 31.464 31.823 -0.040 0.000 0.657 158 V HN 0.518 nan 8.190 nan 0.000 0.455 159 E N 0.080 120.187 120.200 -0.154 0.000 2.076 159 E HA -0.019 4.333 4.350 0.003 0.000 0.190 159 E C 2.305 178.573 176.600 -0.553 0.000 0.979 159 E CA 1.289 57.483 56.400 -0.343 0.000 0.807 159 E CB -0.639 28.924 29.700 -0.228 0.000 0.761 159 E HN 0.655 nan 8.360 nan 0.000 0.454 160 A N 1.278 123.949 122.820 -0.248 0.000 1.940 160 A HA -0.150 4.171 4.320 0.003 0.000 0.219 160 A C 2.592 180.108 177.584 -0.113 0.000 1.176 160 A CA 1.436 53.396 52.037 -0.127 0.000 0.631 160 A CB -0.689 18.308 19.000 -0.005 0.000 0.814 160 A HN 0.124 nan 8.150 nan 0.000 0.446 161 V N -0.032 119.819 119.914 -0.105 0.000 2.343 161 V HA -0.262 3.859 4.120 0.003 0.000 0.247 161 V C 2.634 178.688 176.094 -0.067 0.000 1.051 161 V CA 2.269 64.534 62.300 -0.058 0.000 1.036 161 V CB -0.797 31.004 31.823 -0.037 0.000 0.654 161 V HN 0.699 nan 8.190 nan 0.000 0.451 162 R N -0.499 119.919 120.500 -0.138 0.000 2.083 162 R HA -0.216 4.125 4.340 0.003 0.000 0.237 162 R C 2.289 178.595 176.300 0.009 0.000 1.137 162 R CA 2.364 58.409 56.100 -0.092 0.000 0.951 162 R CB -0.401 29.815 30.300 -0.141 0.000 0.851 162 R HN 0.705 nan 8.270 nan 0.000 0.434 163 H N -0.984 118.095 119.070 0.015 0.000 2.357 163 H HA -0.112 4.445 4.556 0.003 0.000 0.301 163 H C 2.063 177.401 175.328 0.016 0.000 1.082 163 H CA 1.336 57.393 56.048 0.015 0.000 1.342 163 H CB -0.036 29.737 29.762 0.019 0.000 1.389 163 H HN 0.169 nan 8.280 nan 0.000 0.511 164 M N 0.772 120.442 119.600 0.117 0.000 2.132 164 M HA -0.106 4.376 4.480 0.003 0.000 0.263 164 M C 2.008 178.333 176.300 0.042 0.000 1.065 164 M CA 1.345 56.686 55.300 0.068 0.000 1.122 164 M CB -0.022 32.601 32.600 0.038 0.000 1.365 164 M HN -0.006 nan 8.290 nan 0.000 0.411 165 R N -0.042 120.476 120.500 0.031 0.000 2.091 165 R HA -0.174 4.168 4.340 0.003 0.000 0.238 165 R C 2.253 178.571 176.300 0.029 0.000 1.136 165 R CA 1.618 57.730 56.100 0.020 0.000 0.959 165 R CB -0.771 29.538 30.300 0.015 0.000 0.856 165 R HN 0.317 nan 8.270 nan 0.000 0.437 166 K N 0.612 121.043 120.400 0.050 0.000 2.001 166 K HA -0.049 4.273 4.320 0.003 0.000 0.208 166 K C 2.020 178.642 176.600 0.037 0.000 1.048 166 K CA 1.149 57.464 56.287 0.047 0.000 0.932 166 K CB -0.472 32.070 32.500 0.071 0.000 0.715 166 K HN -0.086 nan 8.250 nan 0.000 0.437 167 V N 1.888 121.829 119.914 0.045 0.000 2.287 167 V HA -0.281 3.841 4.120 0.003 0.000 0.248 167 V C 1.907 178.015 176.094 0.023 0.000 1.053 167 V CA 2.211 64.531 62.300 0.033 0.000 1.027 167 V CB -0.698 31.150 31.823 0.042 0.000 0.646 167 V HN 0.398 nan 8.190 nan 0.000 0.447 168 N N 0.124 118.837 118.700 0.021 0.000 2.270 168 N HA -0.025 4.717 4.740 0.003 0.000 0.181 168 N C 1.817 177.330 175.510 0.006 0.000 1.016 168 N CA 1.437 54.493 53.050 0.009 0.000 0.870 168 N CB -0.459 38.027 38.487 -0.002 0.000 0.979 168 N HN 0.482 nan 8.380 nan 0.000 0.431 169 A N 0.974 123.799 122.820 0.008 0.000 1.930 169 A HA -0.140 4.181 4.320 0.003 0.000 0.217 169 A C 2.114 179.703 177.584 0.008 0.000 1.175 169 A CA 1.183 53.224 52.037 0.007 0.000 0.627 169 A CB -0.478 18.527 19.000 0.009 0.000 0.815 169 A HN 0.305 nan 8.150 nan 0.000 0.443 170 Q N -0.649 119.157 119.800 0.011 0.000 2.119 170 Q HA -0.057 4.285 4.340 0.003 0.000 0.201 170 Q C 1.984 177.989 176.000 0.008 0.000 0.972 170 Q CA 1.290 57.099 55.803 0.009 0.000 0.847 170 Q CB -0.274 28.470 28.738 0.010 0.000 0.903 170 Q HN 0.736 nan 8.270 nan 0.000 0.433 171 I N 0.448 121.024 120.570 0.009 0.000 2.179 171 I HA -0.316 3.855 4.170 0.003 0.000 0.242 171 I C 2.352 178.473 176.117 0.007 0.000 1.088 171 I CA 1.303 62.609 61.300 0.009 0.000 1.357 171 I CB -0.192 37.815 38.000 0.011 0.000 1.051 171 I HN 0.135 nan 8.210 nan 0.000 0.409 172 R N 0.510 121.014 120.500 0.005 0.000 2.105 172 R HA -0.226 4.115 4.340 0.003 0.000 0.239 172 R C 2.318 178.621 176.300 0.005 0.000 1.135 172 R CA 1.468 57.570 56.100 0.004 0.000 0.967 172 R CB -0.340 29.961 30.300 0.002 0.000 0.861 172 R HN 0.337 nan 8.270 nan 0.000 0.442 173 K N 0.729 121.132 120.400 0.005 0.000 2.025 173 K HA -0.104 4.217 4.320 0.003 0.000 0.207 173 K C 1.970 178.573 176.600 0.005 0.000 1.049 173 K CA 1.226 57.517 56.287 0.005 0.000 0.933 173 K CB 0.053 32.556 32.500 0.006 0.000 0.714 173 K HN -0.030 nan 8.250 nan 0.000 0.438 174 V N 0.896 120.813 119.914 0.006 0.000 2.295 174 V HA -0.236 3.885 4.120 0.003 0.000 0.246 174 V C 2.327 178.424 176.094 0.006 0.000 1.049 174 V CA 1.583 63.886 62.300 0.006 0.000 1.024 174 V CB -0.189 31.637 31.823 0.006 0.000 0.648 174 V HN 0.183 nan 8.190 nan 0.000 0.447 175 V N 0.625 120.543 119.914 0.007 0.000 2.324 175 V HA -0.268 3.854 4.120 0.003 0.000 0.250 175 V C 2.091 178.189 176.094 0.006 0.000 1.060 175 V CA 2.483 64.787 62.300 0.007 0.000 1.042 175 V CB -0.778 31.049 31.823 0.007 0.000 0.650 175 V HN 0.630 nan 8.190 nan 0.000 0.450 176 N N -0.442 118.262 118.700 0.006 0.000 2.236 176 N HA 0.114 4.856 4.740 0.003 0.000 0.196 176 N C 0.543 176.056 175.510 0.005 0.000 1.114 176 N CA -0.096 52.958 53.050 0.006 0.000 0.859 176 N CB -0.049 38.442 38.487 0.005 0.000 0.982 176 N HN 0.662 nan 8.380 nan 0.000 0.493 177 M N -0.780 118.823 119.600 0.005 0.000 2.241 177 M HA 0.323 4.805 4.480 0.003 0.000 0.335 177 M C 0.481 176.784 176.300 0.004 0.000 1.122 177 M CA -0.396 54.907 55.300 0.005 0.000 1.164 177 M CB 0.912 33.515 32.600 0.004 0.000 1.459 177 M HN -0.171 nan 8.290 nan 0.000 0.461 178 S N 1.343 117.045 115.700 0.004 0.000 2.596 178 S HA -0.051 4.420 4.470 0.003 0.000 0.298 178 S C 1.036 175.638 174.600 0.004 0.000 1.255 178 S CA 0.099 58.302 58.200 0.004 0.000 1.083 178 S CB 0.139 63.342 63.200 0.004 0.000 0.837 178 S HN 0.938 nan 8.310 nan 0.000 0.499 179 E N 3.763 123.966 120.200 0.004 0.000 2.114 179 E HA -0.227 4.125 4.350 0.003 0.000 0.199 179 E C 1.304 177.906 176.600 0.004 0.000 1.008 179 E CA 2.408 58.810 56.400 0.004 0.000 0.810 179 E CB -0.231 29.471 29.700 0.004 0.000 0.739 179 E HN 0.897 nan 8.360 nan 0.000 0.456 180 D N -0.282 120.120 120.400 0.003 0.000 2.378 180 D HA -0.143 4.499 4.640 0.003 0.000 0.222 180 D C 0.886 177.188 176.300 0.003 0.000 0.980 180 D CA 0.722 54.724 54.000 0.003 0.000 0.907 180 D CB -0.344 40.457 40.800 0.003 0.000 0.899 180 D HN 0.449 nan 8.370 nan 0.000 0.527 181 E N -0.289 119.913 120.200 0.003 0.000 2.472 181 E HA 0.158 4.509 4.350 0.003 0.000 0.196 181 E C 1.915 178.517 176.600 0.003 0.000 1.033 181 E CA -0.229 56.172 56.400 0.003 0.000 0.886 181 E CB 0.270 29.972 29.700 0.003 0.000 0.944 181 E HN 0.298 nan 8.360 nan 0.000 0.492 182 L N 0.429 121.653 121.223 0.003 0.000 2.093 182 L HA -0.136 4.205 4.340 0.003 0.000 0.208 182 L C 2.316 179.187 176.870 0.002 0.000 1.085 182 L CA 0.717 55.559 54.840 0.003 0.000 0.755 182 L CB -0.304 41.757 42.059 0.003 0.000 0.904 182 L HN 0.082 nan 8.230 nan 0.000 0.435 183 V N 0.332 120.248 119.914 0.002 0.000 2.287 183 V HA -0.322 3.800 4.120 0.003 0.000 0.248 183 V C 2.780 178.874 176.094 0.001 0.000 1.053 183 V CA 1.962 64.263 62.300 0.002 0.000 1.027 183 V CB -0.825 30.999 31.823 0.002 0.000 0.646 183 V HN 0.495 nan 8.190 nan 0.000 0.447 184 A N -0.285 122.536 122.820 0.002 0.000 1.933 184 A HA -0.264 4.057 4.320 0.003 0.000 0.218 184 A C 2.176 179.760 177.584 0.001 0.000 1.175 184 A CA 2.088 54.126 52.037 0.001 0.000 0.628 184 A CB -0.507 18.494 19.000 0.002 0.000 0.814 184 A HN 0.581 nan 8.150 nan 0.000 0.444 185 E N 0.286 120.487 120.200 0.002 0.000 2.077 185 E HA -0.057 4.294 4.350 0.003 0.000 0.193 185 E C 2.010 178.610 176.600 0.000 0.000 0.989 185 E CA 1.567 57.968 56.400 0.001 0.000 0.800 185 E CB -0.466 29.235 29.700 0.002 0.000 0.746 185 E HN 0.466 nan 8.360 nan 0.000 0.452 186 A N 1.003 123.823 122.820 0.000 0.000 1.902 186 A HA -0.221 4.101 4.320 0.003 0.000 0.217 186 A C 2.183 179.766 177.584 -0.002 0.000 1.181 186 A CA 1.847 53.883 52.037 -0.001 0.000 0.623 186 A CB -0.603 18.397 19.000 -0.001 0.000 0.818 186 A HN 0.247 nan 8.150 nan 0.000 0.443 187 K N -0.782 119.617 120.400 -0.001 0.000 2.026 187 K HA -0.260 4.062 4.320 0.003 0.000 0.208 187 K C 2.323 178.922 176.600 -0.001 0.000 1.048 187 K CA 1.914 58.201 56.287 -0.001 0.000 0.929 187 K CB -0.157 32.343 32.500 0.000 0.000 0.713 187 K HN 0.460 nan 8.250 nan 0.000 0.439 188 Q N 0.983 120.783 119.800 -0.001 0.000 2.119 188 Q HA -0.074 4.268 4.340 0.003 0.000 0.201 188 Q C 1.830 177.828 176.000 -0.003 0.000 0.972 188 Q CA 1.469 57.272 55.803 -0.001 0.000 0.847 188 Q CB -0.121 28.617 28.738 0.000 0.000 0.903 188 Q HN 0.415 nan 8.270 nan 0.000 0.433 189 L N -0.986 120.235 121.223 -0.003 0.000 2.395 189 L HA 0.163 4.505 4.340 0.003 0.000 0.218 189 L C 1.195 178.059 176.870 -0.009 0.000 1.130 189 L CA 0.445 55.282 54.840 -0.006 0.000 0.826 189 L CB -0.439 41.617 42.059 -0.005 0.000 0.941 189 L HN 0.544 nan 8.230 nan 0.000 0.451 190 G N 0.710 109.505 108.800 -0.008 0.000 2.221 190 G HA2 -0.236 3.726 3.960 0.003 0.000 0.265 190 G HA3 -0.236 3.726 3.960 0.003 0.000 0.265 190 G C 0.185 175.077 174.900 -0.013 0.000 1.041 190 G CA 0.236 45.330 45.100 -0.010 0.000 0.807 190 G HN 0.517 nan 8.290 nan 0.000 0.502 191 A N -0.102 122.712 122.820 -0.011 0.000 2.312 191 A HA 0.874 5.196 4.320 0.003 0.000 0.328 191 A C -2.022 175.557 177.584 -0.008 0.000 1.158 191 A CA -1.676 50.355 52.037 -0.012 0.000 0.821 191 A CB 1.155 20.150 19.000 -0.009 0.000 1.170 191 A HN 0.129 nan 8.150 nan 0.000 0.490 192 P HA 0.066 nan 4.420 nan 0.000 0.266 192 P C 0.943 178.242 177.300 -0.002 0.000 1.215 192 P CA -0.039 63.058 63.100 -0.004 0.000 0.763 192 P CB 0.898 32.594 31.700 -0.005 0.000 0.806 193 V N 3.536 123.450 119.914 -0.000 0.000 2.490 193 V HA -0.214 3.908 4.120 0.003 0.000 0.250 193 V C 1.914 178.009 176.094 0.002 0.000 1.061 193 V CA 1.945 64.246 62.300 0.001 0.000 1.064 193 V CB -0.678 31.146 31.823 0.001 0.000 0.670 193 V HN 0.436 nan 8.190 nan 0.000 0.461 194 E N -0.030 120.171 120.200 0.002 0.000 2.153 194 E HA -0.136 4.216 4.350 0.003 0.000 0.194 194 E C 2.183 178.786 176.600 0.004 0.000 0.988 194 E CA 1.457 57.859 56.400 0.003 0.000 0.811 194 E CB -0.526 29.176 29.700 0.004 0.000 0.746 194 E HN 0.559 nan 8.360 nan 0.000 0.466 195 V N 1.239 121.155 119.914 0.003 0.000 2.343 195 V HA -0.228 3.893 4.120 0.003 0.000 0.247 195 V C 2.477 178.574 176.094 0.005 0.000 1.051 195 V CA 1.307 63.610 62.300 0.004 0.000 1.036 195 V CB -0.531 31.292 31.823 0.001 0.000 0.654 195 V HN 0.229 nan 8.190 nan 0.000 0.451 196 L N -0.567 120.658 121.223 0.003 0.000 2.131 196 L HA -0.177 4.165 4.340 0.003 0.000 0.210 196 L C 2.774 179.647 176.870 0.006 0.000 1.092 196 L CA 1.596 56.438 54.840 0.004 0.000 0.759 196 L CB -0.637 41.424 42.059 0.003 0.000 0.903 196 L HN 0.268 nan 8.230 nan 0.000 0.435 197 R N 0.004 120.507 120.500 0.006 0.000 2.075 197 R HA -0.195 4.146 4.340 0.003 0.000 0.232 197 R C 2.238 178.543 176.300 0.008 0.000 1.126 197 R CA 1.373 57.476 56.100 0.006 0.000 0.963 197 R CB -0.161 30.143 30.300 0.006 0.000 0.858 197 R HN 0.220 nan 8.270 nan 0.000 0.435 198 E N 1.124 121.330 120.200 0.009 0.000 2.106 198 E HA -0.129 4.223 4.350 0.003 0.000 0.192 198 E C 1.693 178.300 176.600 0.012 0.000 0.984 198 E CA 1.111 57.517 56.400 0.011 0.000 0.806 198 E CB -0.102 29.605 29.700 0.012 0.000 0.750 198 E HN 0.268 nan 8.360 nan 0.000 0.458 199 I N 0.423 121.000 120.570 0.012 0.000 2.226 199 I HA -0.276 3.895 4.170 0.003 0.000 0.245 199 I C 2.531 178.655 176.117 0.011 0.000 1.100 199 I CA 1.404 62.711 61.300 0.013 0.000 1.374 199 I CB -0.279 37.728 38.000 0.011 0.000 1.057 199 I HN 0.119 nan 8.210 nan 0.000 0.413 200 K N 0.988 121.394 120.400 0.009 0.000 2.057 200 K HA -0.226 4.096 4.320 0.003 0.000 0.207 200 K C 2.378 178.984 176.600 0.009 0.000 1.049 200 K CA 1.387 57.679 56.287 0.009 0.000 0.931 200 K CB -0.081 32.424 32.500 0.007 0.000 0.714 200 K HN 0.095 nan 8.250 nan 0.000 0.440 201 R N 0.370 120.875 120.500 0.010 0.000 2.073 201 R HA -0.084 4.257 4.340 0.003 0.000 0.234 201 R C 2.171 178.478 176.300 0.012 0.000 1.134 201 R CA 1.542 57.648 56.100 0.010 0.000 0.952 201 R CB -0.145 30.161 30.300 0.010 0.000 0.850 201 R HN 0.235 nan 8.270 nan 0.000 0.433 202 L N -1.250 119.981 121.223 0.013 0.000 2.341 202 L HA 0.137 4.479 4.340 0.003 0.000 0.214 202 L C 1.466 178.345 176.870 0.015 0.000 1.115 202 L CA 0.723 55.572 54.840 0.015 0.000 0.820 202 L CB 0.073 42.143 42.059 0.018 0.000 0.944 202 L HN 0.633 nan 8.230 nan 0.000 0.452 203 G N 1.069 109.877 108.800 0.013 0.000 2.179 203 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 203 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 203 G C 0.335 175.243 174.900 0.014 0.000 0.977 203 G CA 0.581 45.688 45.100 0.013 0.000 0.641 203 G HN 0.545 nan 8.290 nan 0.000 0.533 204 R N -1.881 118.629 120.500 0.016 0.000 2.835 204 R HA 0.703 5.045 4.340 0.003 0.000 0.271 204 R C -0.354 175.959 176.300 0.022 0.000 1.013 204 R CA -1.285 54.826 56.100 0.019 0.000 0.876 204 R CB 0.379 30.692 30.300 0.022 0.000 1.348 204 R HN 0.173 nan 8.270 nan 0.000 0.453 205 L N 1.686 122.925 121.223 0.027 0.000 2.483 205 L HA 0.194 4.536 4.340 0.003 0.000 0.276 205 L C -1.306 175.584 176.870 0.035 0.000 1.213 205 L CA -1.509 53.350 54.840 0.031 0.000 0.843 205 L CB 0.553 42.636 42.059 0.039 0.000 1.107 205 L HN 0.619 nan 8.230 nan 0.000 0.487 206 P HA 0.001 nan 4.420 nan 0.000 0.249 206 P C -0.296 177.031 177.300 0.045 0.000 1.241 206 P CA 0.469 63.590 63.100 0.035 0.000 0.781 206 P CB 0.048 31.766 31.700 0.029 0.000 1.088 207 V N -3.283 116.662 119.914 0.052 0.000 3.141 207 V HA 0.619 4.740 4.120 0.003 0.000 0.312 207 V C 0.143 176.282 176.094 0.074 0.000 1.157 207 V CA -1.546 60.793 62.300 0.065 0.000 1.041 207 V CB 1.698 33.564 31.823 0.071 0.000 1.071 207 V HN -0.128 nan 8.190 nan 0.000 0.441 208 V N 0.360 120.324 119.914 0.084 0.000 2.881 208 V HA 0.631 4.752 4.120 0.003 0.000 0.303 208 V C -0.197 175.984 176.094 0.145 0.000 1.070 208 V CA 0.026 62.401 62.300 0.125 0.000 1.074 208 V CB 1.060 32.981 31.823 0.165 0.000 1.012 208 V HN 1.160 nan 8.190 nan 0.000 0.482 209 N N 2.924 121.758 118.700 0.224 0.000 2.504 209 N HA 0.488 5.229 4.740 0.003 0.000 0.280 209 N C -1.559 174.180 175.510 0.381 0.000 1.052 209 N CA -0.515 52.674 53.050 0.232 0.000 0.887 209 N CB 0.998 39.566 38.487 0.137 0.000 1.323 209 N HN 0.620 nan 8.380 nan 0.000 0.509 210 F N 1.233 121.243 119.950 0.101 0.000 2.432 210 F HA 0.718 5.246 4.527 0.002 0.000 0.329 210 F C 0.924 176.815 175.800 0.152 0.000 1.076 210 F CA -1.343 56.716 58.000 0.098 0.000 1.018 210 F CB 1.425 40.488 39.000 0.105 0.000 1.201 210 F HN 0.459 nan 8.300 nan 0.000 0.489 211 A N 1.505 124.464 122.820 0.232 0.000 2.340 211 A HA 0.795 5.116 4.320 0.003 0.000 0.268 211 A C -0.761 176.991 177.584 0.280 0.000 1.100 211 A CA 0.067 52.215 52.037 0.185 0.000 0.803 211 A CB 0.118 19.157 19.000 0.065 0.000 1.043 211 A HN 1.074 nan 8.150 nan 0.000 0.488 212 A N 0.739 123.683 122.820 0.207 0.000 2.513 212 A HA 0.792 5.114 4.320 0.003 0.000 0.296 212 A C -0.054 177.586 177.584 0.093 0.000 1.052 212 A CA 0.143 52.287 52.037 0.179 0.000 0.714 212 A CB 0.857 19.905 19.000 0.080 0.000 1.279 212 A HN 2.789 nan 8.150 nan 0.000 0.397 213 G N 0.404 109.249 108.800 0.076 0.000 3.353 213 G HA2 0.546 4.507 3.960 0.003 0.000 0.682 213 G HA3 0.546 4.507 3.960 0.003 0.000 0.682 213 G C 1.115 176.039 174.900 0.041 0.000 1.192 213 G CA 0.876 46.005 45.100 0.048 0.000 1.111 213 G HN 2.849 nan 8.290 nan 0.000 0.493 214 G N -0.617 108.207 108.800 0.040 0.000 2.179 214 G HA2 -0.046 3.916 3.960 0.003 0.000 0.260 214 G HA3 -0.046 3.916 3.960 0.003 0.000 0.260 214 G C 0.750 175.674 174.900 0.041 0.000 0.977 214 G CA 0.589 45.709 45.100 0.035 0.000 0.641 214 G HN 1.960 nan 8.290 nan 0.000 0.533 215 V N 1.882 121.824 119.914 0.048 0.000 2.425 215 V HA 0.373 4.494 4.120 0.003 0.000 0.276 215 V C 1.414 177.542 176.094 0.056 0.000 1.017 215 V CA 1.504 63.832 62.300 0.047 0.000 1.062 215 V CB 0.825 32.675 31.823 0.045 0.000 0.997 215 V HN 0.416 nan 8.190 nan 0.000 0.476 216 T N 2.074 116.673 114.554 0.075 0.000 3.058 216 T HA 0.099 4.451 4.350 0.003 0.000 0.247 216 T C 0.836 175.652 174.700 0.193 0.000 0.987 216 T CA 0.640 62.818 62.100 0.129 0.000 1.062 216 T CB 0.553 69.482 68.868 0.102 0.000 1.048 216 T HN 0.742 nan 8.240 nan 0.000 0.468 217 T N 0.184 114.810 114.554 0.120 0.000 2.952 217 T HA 0.431 4.783 4.350 0.003 0.000 0.286 217 T C -2.302 172.461 174.700 0.105 0.000 1.024 217 T CA -1.932 60.233 62.100 0.109 0.000 1.029 217 T CB 1.829 70.723 68.868 0.044 0.000 1.094 217 T HN -0.247 nan 8.240 nan 0.000 0.515 218 P HA -0.115 nan 4.420 nan 0.000 0.216 218 P C 1.682 179.030 177.300 0.080 0.000 1.153 218 P CA 1.751 64.906 63.100 0.092 0.000 0.858 218 P CB -0.272 31.479 31.700 0.084 0.000 0.789 219 A N -0.329 122.529 122.820 0.064 0.000 1.940 219 A HA -0.239 4.083 4.320 0.003 0.000 0.219 219 A C 2.002 179.616 177.584 0.049 0.000 1.176 219 A CA 2.129 54.200 52.037 0.057 0.000 0.631 219 A CB -1.399 17.618 19.000 0.029 0.000 0.814 219 A HN 0.108 nan 8.150 nan 0.000 0.446 220 D N 0.103 120.529 120.400 0.043 0.000 2.097 220 D HA -0.074 4.568 4.640 0.003 0.000 0.195 220 D C 2.272 178.591 176.300 0.031 0.000 0.989 220 D CA 1.661 55.681 54.000 0.035 0.000 0.827 220 D CB -0.493 40.330 40.800 0.038 0.000 0.966 220 D HN 0.423 nan 8.370 nan 0.000 0.456 221 A N 1.005 123.846 122.820 0.035 0.000 1.898 221 A HA -0.019 4.303 4.320 0.003 0.000 0.216 221 A C 2.310 179.896 177.584 0.004 0.000 1.181 221 A CA 2.218 54.260 52.037 0.008 0.000 0.620 221 A CB -0.737 18.268 19.000 0.008 0.000 0.819 221 A HN 0.233 nan 8.150 nan 0.000 0.442 222 A N -0.584 122.275 122.820 0.064 0.000 1.972 222 A HA -0.021 4.300 4.320 0.003 0.000 0.219 222 A C 2.107 179.757 177.584 0.110 0.000 1.169 222 A CA 1.666 53.779 52.037 0.127 0.000 0.635 222 A CB -0.579 18.550 19.000 0.214 0.000 0.810 222 A HN 0.661 nan 8.150 nan 0.000 0.446 223 L N -0.823 120.448 121.223 0.080 0.000 2.042 223 L HA -0.179 4.163 4.340 0.003 0.000 0.210 223 L C 2.309 179.217 176.870 0.062 0.000 1.076 223 L CA 2.049 56.940 54.840 0.085 0.000 0.749 223 L CB -0.478 41.610 42.059 0.049 0.000 0.893 223 L HN 0.296 nan 8.230 nan 0.000 0.432 224 M N -1.340 118.258 119.600 -0.003 0.000 2.149 224 M HA -0.208 4.274 4.480 0.003 0.000 0.261 224 M C 2.175 178.395 176.300 -0.133 0.000 1.064 224 M CA 1.603 56.874 55.300 -0.049 0.000 1.102 224 M CB -1.229 31.335 32.600 -0.060 0.000 1.369 224 M HN 0.302 nan 8.290 nan 0.000 0.408 225 M N -1.315 118.140 119.600 -0.242 0.000 2.132 225 M HA -0.170 4.311 4.480 0.003 0.000 0.263 225 M C 2.246 178.286 176.300 -0.432 0.000 1.065 225 M CA 1.711 56.682 55.300 -0.549 0.000 1.122 225 M CB -1.858 30.109 32.600 -1.056 0.000 1.365 225 M HN 0.362 nan 8.290 nan 0.000 0.411 226 H N 0.702 119.646 119.070 -0.210 0.000 2.422 226 H HA -0.036 4.522 4.556 0.003 0.000 0.298 226 H C 1.667 176.986 175.328 -0.015 0.000 1.098 226 H CA 1.526 57.582 56.048 0.015 0.000 1.315 226 H CB -0.148 29.684 29.762 0.115 0.000 1.382 226 H HN 0.320 nan 8.280 nan 0.000 0.523 227 L N -0.881 120.294 121.223 -0.079 0.000 2.599 227 L HA 0.165 4.507 4.340 0.003 0.000 0.230 227 L C 1.514 178.316 176.870 -0.113 0.000 1.141 227 L CA 0.590 55.365 54.840 -0.108 0.000 0.877 227 L CB 0.167 42.212 42.059 -0.023 0.000 1.009 227 L HN 0.663 nan 8.230 nan 0.000 0.447 228 G N -0.406 108.309 108.800 -0.140 0.000 2.148 228 G HA2 -0.189 3.773 3.960 0.003 0.000 0.203 228 G HA3 -0.189 3.773 3.960 0.003 0.000 0.203 228 G C 0.357 175.197 174.900 -0.100 0.000 0.993 228 G CA -0.172 44.861 45.100 -0.111 0.000 0.661 228 G HN 0.443 nan 8.290 nan 0.000 0.518 229 A N -0.012 122.728 122.820 -0.133 0.000 2.406 229 A HA 0.537 4.859 4.320 0.003 0.000 0.243 229 A C 1.084 178.555 177.584 -0.189 0.000 1.082 229 A CA 0.756 52.718 52.037 -0.125 0.000 0.786 229 A CB 0.326 19.237 19.000 -0.148 0.000 1.029 229 A HN 0.192 nan 8.150 nan 0.000 0.495 230 D N 0.124 120.435 120.400 -0.148 0.000 2.350 230 D HA 0.314 4.956 4.640 0.003 0.000 0.213 230 D C 0.789 176.717 176.300 -0.621 0.000 1.031 230 D CA 1.493 55.381 54.000 -0.187 0.000 0.861 230 D CB 0.522 41.377 40.800 0.090 0.000 0.926 230 D HN 0.819 nan 8.370 nan 0.000 0.520 231 G N -0.650 107.521 108.800 -1.047 0.000 2.317 231 G HA2 0.344 4.305 3.960 0.003 0.000 0.293 231 G HA3 0.344 4.305 3.960 0.003 0.000 0.293 231 G C -1.977 172.180 174.900 -1.238 0.000 1.287 231 G CA -0.555 43.536 45.100 -1.682 0.000 0.850 231 G HN -0.033 nan 8.290 nan 0.000 0.515 232 V N -0.050 119.357 119.914 -0.845 0.000 2.888 232 V HA 0.668 4.789 4.120 0.003 0.000 0.309 232 V C -1.201 174.885 176.094 -0.014 0.000 1.114 232 V CA -0.654 61.519 62.300 -0.212 0.000 0.940 232 V CB 1.880 33.601 31.823 -0.171 0.000 1.021 232 V HN 0.631 nan 8.190 nan 0.000 0.426 233 F N 3.942 123.981 119.950 0.148 0.000 2.421 233 F HA 0.743 5.271 4.527 0.002 0.000 0.337 233 F C 0.266 176.091 175.800 0.043 0.000 1.105 233 F CA -0.555 57.513 58.000 0.112 0.000 1.049 233 F CB 1.947 41.005 39.000 0.096 0.000 1.139 233 F HN 0.384 nan 8.300 nan 0.000 0.479 234 V N 0.117 120.147 119.914 0.193 0.000 3.001 234 V HA 1.011 5.132 4.120 0.003 0.000 0.314 234 V C -0.159 175.989 176.094 0.090 0.000 1.099 234 V CA -0.639 61.713 62.300 0.087 0.000 0.989 234 V CB 1.167 32.973 31.823 -0.029 0.000 1.040 234 V HN 0.834 nan 8.190 nan 0.000 0.434 235 G N 0.648 109.480 108.800 0.054 0.000 2.702 235 G HA2 0.459 4.421 3.960 0.003 0.000 0.254 235 G HA3 0.459 4.421 3.960 0.003 0.000 0.254 235 G C 0.549 175.501 174.900 0.086 0.000 1.380 235 G CA 0.091 45.236 45.100 0.075 0.000 1.042 235 G HN 0.909 nan 8.290 nan 0.000 0.557 236 S N -0.348 115.423 115.700 0.118 0.000 2.555 236 S HA -0.006 4.465 4.470 0.003 0.000 0.230 236 S C 2.369 177.068 174.600 0.165 0.000 0.978 236 S CA 0.822 59.140 58.200 0.198 0.000 0.934 236 S CB -0.117 63.170 63.200 0.145 0.000 0.766 236 S HN 0.793 nan 8.310 nan 0.000 0.533 237 G N 2.952 111.802 108.800 0.083 0.000 2.469 237 G HA2 -0.210 3.751 3.960 0.003 0.000 0.220 237 G HA3 -0.210 3.751 3.960 0.003 0.000 0.220 237 G C 1.280 176.215 174.900 0.058 0.000 1.136 237 G CA 0.688 45.841 45.100 0.087 0.000 0.759 237 G HN 0.424 nan 8.290 nan 0.000 0.562 238 I N 0.544 120.989 120.570 -0.208 0.000 2.113 238 I HA -0.211 3.961 4.170 0.003 0.000 0.242 238 I C 2.374 178.262 176.117 -0.381 0.000 1.057 238 I CA 1.495 62.433 61.300 -0.603 0.000 1.314 238 I CB -1.136 36.313 38.000 -0.919 0.000 1.022 238 I HN 0.150 nan 8.210 nan 0.000 0.408 239 F N 0.577 120.535 119.950 0.012 0.000 2.811 239 F HA -0.008 4.520 4.527 0.002 0.000 0.301 239 F C 2.085 177.921 175.800 0.060 0.000 1.151 239 F CA 0.346 58.370 58.000 0.039 0.000 1.412 239 F CB -0.522 38.487 39.000 0.016 0.000 1.113 239 F HN -0.059 nan 8.300 nan 0.000 0.579 240 K N 0.147 120.658 120.400 0.185 0.000 2.426 240 K HA 0.031 4.352 4.320 0.003 0.000 0.193 240 K C 1.132 177.803 176.600 0.118 0.000 1.028 240 K CA 0.019 56.390 56.287 0.140 0.000 1.047 240 K CB 0.080 32.651 32.500 0.119 0.000 0.821 240 K HN 0.142 nan 8.250 nan 0.000 0.513 241 S N 0.065 115.850 115.700 0.142 0.000 2.614 241 S HA 0.060 4.532 4.470 0.003 0.000 0.265 241 S C 1.098 175.739 174.600 0.068 0.000 1.303 241 S CA -0.498 57.767 58.200 0.108 0.000 1.000 241 S CB 0.928 64.260 63.200 0.221 0.000 0.935 241 S HN 0.086 nan 8.310 nan 0.000 0.551 242 E N 0.994 121.208 120.200 0.024 0.000 2.153 242 E HA -0.065 4.286 4.350 0.003 0.000 0.194 242 E C 0.164 176.785 176.600 0.034 0.000 0.988 242 E CA 0.927 57.340 56.400 0.021 0.000 0.811 242 E CB -0.229 29.468 29.700 -0.005 0.000 0.746 242 E HN 0.629 nan 8.360 nan 0.000 0.466 243 N N -0.738 117.986 118.700 0.039 0.000 2.707 243 N HA 0.131 4.872 4.740 0.003 0.000 0.249 243 N C -2.394 173.155 175.510 0.065 0.000 1.299 243 N CA -1.678 51.399 53.050 0.046 0.000 0.769 243 N CB 1.232 39.735 38.487 0.026 0.000 1.236 243 N HN -0.270 nan 8.380 nan 0.000 0.524 244 P HA -0.135 nan 4.420 nan 0.000 0.216 244 P C 1.213 178.468 177.300 -0.075 0.000 1.153 244 P CA 1.053 64.118 63.100 -0.057 0.000 0.858 244 P CB 0.594 32.258 31.700 -0.060 0.000 0.789 245 E N -0.020 120.182 120.200 0.003 0.000 2.033 245 E HA -0.246 4.105 4.350 0.003 0.000 0.199 245 E C 2.003 178.617 176.600 0.022 0.000 1.011 245 E CA 1.374 57.783 56.400 0.015 0.000 0.815 245 E CB -0.524 29.201 29.700 0.042 0.000 0.755 245 E HN 0.282 nan 8.360 nan 0.000 0.451 246 K N -0.130 120.297 120.400 0.044 0.000 2.097 246 K HA -0.205 4.117 4.320 0.003 0.000 0.206 246 K C 2.294 178.955 176.600 0.102 0.000 1.049 246 K CA 1.196 57.516 56.287 0.055 0.000 0.933 246 K CB -0.289 32.234 32.500 0.039 0.000 0.717 246 K HN 0.078 nan 8.250 nan 0.000 0.442 247 Y N 1.253 121.512 120.300 -0.069 0.000 2.163 247 Y HA -0.048 4.504 4.550 0.003 0.000 0.288 247 Y C 2.115 177.961 175.900 -0.089 0.000 1.136 247 Y CA 0.961 59.013 58.100 -0.081 0.000 1.147 247 Y CB -0.971 37.422 38.460 -0.112 0.000 0.987 247 Y HN 0.161 nan 8.280 nan 0.000 0.509 248 A N 0.788 123.558 122.820 -0.084 0.000 1.908 248 A HA -0.229 4.093 4.320 0.003 0.000 0.218 248 A C 2.433 179.989 177.584 -0.047 0.000 1.181 248 A CA 1.945 53.877 52.037 -0.174 0.000 0.627 248 A CB -0.695 18.184 19.000 -0.202 0.000 0.818 248 A HN 0.508 nan 8.150 nan 0.000 0.445 249 R N -0.764 119.741 120.500 0.008 0.000 2.096 249 R HA -0.063 4.279 4.340 0.003 0.000 0.235 249 R C 2.483 178.817 176.300 0.057 0.000 1.127 249 R CA 1.144 57.264 56.100 0.033 0.000 0.968 249 R CB -0.434 29.892 30.300 0.043 0.000 0.861 249 R HN 0.528 nan 8.270 nan 0.000 0.440 250 A N 1.176 124.046 122.820 0.084 0.000 1.933 250 A HA -0.144 4.177 4.320 0.003 0.000 0.218 250 A C 2.011 179.653 177.584 0.096 0.000 1.175 250 A CA 1.166 53.264 52.037 0.102 0.000 0.628 250 A CB -0.310 18.764 19.000 0.123 0.000 0.814 250 A HN 0.101 nan 8.150 nan 0.000 0.444 251 I N -0.313 120.302 120.570 0.075 0.000 2.286 251 I HA -0.136 4.036 4.170 0.003 0.000 0.245 251 I C 2.518 178.643 176.117 0.015 0.000 1.104 251 I CA 0.989 62.311 61.300 0.038 0.000 1.397 251 I CB -1.284 36.693 38.000 -0.038 0.000 1.072 251 I HN 0.130 nan 8.210 nan 0.000 0.417 252 V N 0.863 120.779 119.914 0.004 0.000 2.295 252 V HA -0.231 3.890 4.120 0.003 0.000 0.246 252 V C 2.562 178.672 176.094 0.026 0.000 1.049 252 V CA 1.649 63.947 62.300 -0.004 0.000 1.024 252 V CB -0.545 31.276 31.823 -0.002 0.000 0.648 252 V HN 0.384 nan 8.190 nan 0.000 0.447 253 E N -0.027 120.224 120.200 0.084 0.000 2.150 253 E HA -0.133 4.219 4.350 0.003 0.000 0.193 253 E C 2.334 179.064 176.600 0.216 0.000 0.985 253 E CA 1.314 57.830 56.400 0.192 0.000 0.814 253 E CB -0.280 29.554 29.700 0.224 0.000 0.752 253 E HN 0.576 nan 8.360 nan 0.000 0.466 254 A N 0.710 123.611 122.820 0.136 0.000 1.930 254 A HA -0.128 4.194 4.320 0.003 0.000 0.217 254 A C 2.387 180.040 177.584 0.114 0.000 1.175 254 A CA 1.805 53.922 52.037 0.133 0.000 0.627 254 A CB -0.631 18.436 19.000 0.112 0.000 0.815 254 A HN 0.179 nan 8.150 nan 0.000 0.443 255 T N -0.638 113.944 114.554 0.046 0.000 2.857 255 T HA -0.077 4.275 4.350 0.003 0.000 0.266 255 T C 2.013 176.727 174.700 0.023 0.000 1.048 255 T CA 1.762 63.861 62.100 -0.002 0.000 1.139 255 T CB -0.390 68.424 68.868 -0.089 0.000 0.874 255 T HN 0.508 nan 8.240 nan 0.000 0.455 256 T N 1.134 115.641 114.554 -0.078 0.000 2.708 256 T HA -0.084 4.268 4.350 0.003 0.000 0.266 256 T C 0.845 175.315 174.700 -0.384 0.000 1.037 256 T CA 0.945 62.885 62.100 -0.267 0.000 1.146 256 T CB -0.222 68.368 68.868 -0.464 0.000 0.865 256 T HN 0.465 nan 8.240 nan 0.000 0.435 257 H N 0.985 120.073 119.070 0.029 0.000 2.452 257 H HA 0.184 4.741 4.556 0.003 0.000 0.240 257 H C 0.440 175.718 175.328 -0.083 0.000 1.498 257 H CA -0.397 55.606 56.048 -0.075 0.000 1.142 257 H CB -0.680 29.039 29.762 -0.071 0.000 1.599 257 H HN 0.633 nan 8.280 nan 0.000 0.527 258 Y N -0.412 119.876 120.300 -0.021 0.000 2.578 258 Y HA 0.158 4.709 4.550 0.002 0.000 0.297 258 Y C 0.872 176.764 175.900 -0.013 0.000 1.176 258 Y CA 0.083 58.189 58.100 0.011 0.000 1.315 258 Y CB 0.168 38.639 38.460 0.017 0.000 1.031 258 Y HN 0.111 nan 8.280 nan 0.000 0.524 259 E N 0.101 120.061 120.200 -0.401 0.000 2.538 259 E HA -0.002 4.350 4.350 0.003 0.000 0.207 259 E C -0.348 175.674 176.600 -0.963 0.000 1.002 259 E CA -0.013 55.994 56.400 -0.656 0.000 0.952 259 E CB 0.269 29.681 29.700 -0.481 0.000 1.031 259 E HN 0.248 nan 8.360 nan 0.000 0.476 260 D N 0.190 120.277 120.400 -0.521 0.000 2.522 260 D HA 0.009 4.651 4.640 0.003 0.000 0.218 260 D C 0.298 176.437 176.300 -0.268 0.000 1.149 260 D CA -0.300 53.477 54.000 -0.371 0.000 0.981 260 D CB 0.018 40.721 40.800 -0.161 0.000 1.041 260 D HN 0.026 nan 8.370 nan 0.000 0.518 261 Y N 1.343 121.641 120.300 -0.003 0.000 2.242 261 Y HA -0.085 4.467 4.550 0.003 0.000 0.291 261 Y C 2.240 178.145 175.900 0.008 0.000 1.137 261 Y CA 0.664 58.766 58.100 0.003 0.000 1.181 261 Y CB -0.460 37.995 38.460 -0.009 0.000 0.989 261 Y HN 0.360 nan 8.280 nan 0.000 0.527 262 E N 0.473 120.734 120.200 0.102 0.000 2.058 262 E HA -0.199 4.152 4.350 0.003 0.000 0.194 262 E C 2.092 178.728 176.600 0.059 0.000 0.997 262 E CA 1.146 57.584 56.400 0.064 0.000 0.801 262 E CB -0.483 29.224 29.700 0.013 0.000 0.746 262 E HN 0.317 nan 8.360 nan 0.000 0.450 263 L N 0.325 121.557 121.223 0.016 0.000 2.027 263 L HA -0.053 4.289 4.340 0.003 0.000 0.206 263 L C 2.107 179.039 176.870 0.103 0.000 1.074 263 L CA 1.628 56.482 54.840 0.024 0.000 0.745 263 L CB -0.492 41.533 42.059 -0.055 0.000 0.898 263 L HN 0.278 nan 8.230 nan 0.000 0.433 264 I N -0.130 120.503 120.570 0.106 0.000 2.208 264 I HA -0.323 3.849 4.170 0.003 0.000 0.245 264 I C 2.621 178.804 176.117 0.110 0.000 1.097 264 I CA 1.244 62.620 61.300 0.127 0.000 1.363 264 I CB -0.691 37.413 38.000 0.174 0.000 1.051 264 I HN 0.389 nan 8.210 nan 0.000 0.413 265 A N -0.043 122.846 122.820 0.115 0.000 1.908 265 A HA -0.309 4.013 4.320 0.003 0.000 0.218 265 A C 2.365 179.991 177.584 0.070 0.000 1.181 265 A CA 2.000 54.086 52.037 0.081 0.000 0.627 265 A CB -1.061 17.988 19.000 0.081 0.000 0.818 265 A HN 0.552 nan 8.150 nan 0.000 0.445 266 H N -0.139 118.939 119.070 0.013 0.000 2.357 266 H HA 0.030 4.587 4.556 0.003 0.000 0.301 266 H C 1.817 177.147 175.328 0.002 0.000 1.082 266 H CA 1.643 57.692 56.048 0.002 0.000 1.342 266 H CB -0.123 29.635 29.762 -0.006 0.000 1.389 266 H HN 0.427 nan 8.280 nan 0.000 0.511 267 L N 0.285 121.544 121.223 0.060 0.000 2.362 267 L HA -0.087 4.255 4.340 0.003 0.000 0.219 267 L C 2.459 179.306 176.870 -0.040 0.000 1.134 267 L CA 0.590 55.441 54.840 0.020 0.000 0.807 267 L CB -0.146 41.967 42.059 0.090 0.000 0.927 267 L HN 0.143 nan 8.230 nan 0.000 0.447 268 S N -0.754 114.923 115.700 -0.038 0.000 2.515 268 S HA -0.012 4.459 4.470 0.003 0.000 0.231 268 S C 0.664 175.206 174.600 -0.096 0.000 0.987 268 S CA 0.681 58.850 58.200 -0.050 0.000 0.936 268 S CB -0.116 63.071 63.200 -0.022 0.000 0.766 268 S HN 0.362 nan 8.310 nan 0.000 0.528 269 K N 0.645 120.959 120.400 -0.144 0.000 2.143 269 K HA 0.468 4.789 4.320 0.003 0.000 0.272 269 K C 0.844 177.350 176.600 -0.155 0.000 1.001 269 K CA 0.102 56.295 56.287 -0.155 0.000 0.915 269 K CB 0.971 33.350 32.500 -0.201 0.000 1.047 269 K HN 0.103 nan 8.250 nan 0.000 0.458 270 G N 2.287 111.013 108.800 -0.122 0.000 2.198 270 G HA2 -0.286 3.675 3.960 0.003 0.000 0.257 270 G HA3 -0.286 3.675 3.960 0.003 0.000 0.257 270 G C 0.056 174.886 174.900 -0.117 0.000 1.042 270 G CA 0.182 45.218 45.100 -0.106 0.000 0.791 270 G HN 0.655 nan 8.290 nan 0.000 0.502 271 L N 0.000 121.134 121.223 -0.148 0.000 2.949 271 L HA 0.000 4.342 4.340 0.003 0.000 0.249 271 L CA 0.000 54.705 54.840 -0.224 0.000 0.813 271 L CB 0.000 41.922 42.059 -0.228 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502