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 2qcu_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKDLIVIGGG INGAGIAADA AGRGLSVLML EAQDLACATS SASSKLIHGG DATA SEQUENCE LRYLEHYEFR LVSEALAERE VLLKMAPHIA FPMRFRLPHR PHLRPAWMIR DATA SEQUENCE IGLFMYDHLG KRTSLPGSTG LRFGANSVLK PEIKRGFEYS DCWVDDARLV DATA SEQUENCE LANAQMVVRK GGEVLTRTRA TSARRENGLW IVEAEDIDTG KKYSWQARGL DATA SEQUENCE VNATGPWVKQ FFDDGMHLPS PYGIRLIKGS HIVVPRVHTQ KQAYILQNED DATA SEQUENCE KRIVFVIPWM DEFSIIGTTD VEYKGDPKAV KIEESEINYL LNVYNTHFKK DATA SEQUENCE QLSRDDIVWT YSGVRPLCDD ESDSPQAITR DYTLDIHDEN GKAPLLSVFG DATA SEQUENCE GKLTTYRKLA EHALEKLTPY YQGIGPAWTK ESVLPGGAIE GDRDDYAARL DATA SEQUENCE RRRYPFLTES LARHYARTYG SNSELLLGNA GTVSDLGEDF GHEFYEAELK DATA SEQUENCE YLVDHEWVRR ADDALWRRTK QGMWLNADQQ SRVSQWLVEY TQQRLSLAS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.770 174.700 0.116 0.000 1.109 3 T CA 0.000 62.183 62.100 0.138 0.000 1.349 3 T CB 0.000 68.936 68.868 0.113 0.000 0.612 4 K N 1.972 122.437 120.400 0.108 0.000 2.154 4 K HA 0.333 4.649 4.320 -0.006 0.000 0.264 4 K C 0.709 177.367 176.600 0.097 0.000 1.008 4 K CA -0.605 55.714 56.287 0.053 0.000 0.937 4 K CB 1.258 33.734 32.500 -0.039 0.000 1.002 4 K HN 0.409 nan 8.250 nan 0.000 0.469 5 D N 0.355 120.809 120.400 0.091 0.000 2.097 5 D HA -0.093 4.543 4.640 -0.006 0.000 0.195 5 D C 0.240 176.654 176.300 0.190 0.000 0.989 5 D CA 1.283 55.398 54.000 0.191 0.000 0.827 5 D CB 0.158 41.005 40.800 0.078 0.000 0.966 5 D HN 0.179 nan 8.370 nan 0.000 0.456 6 L N 0.169 121.404 121.223 0.019 0.000 2.436 6 L HA 0.419 4.755 4.340 -0.006 0.000 0.268 6 L C -1.381 175.424 176.870 -0.108 0.000 0.974 6 L CA -0.451 54.377 54.840 -0.020 0.000 0.826 6 L CB 2.108 44.101 42.059 -0.111 0.000 1.291 6 L HN -0.204 nan 8.230 nan 0.000 0.406 7 I N 4.971 125.455 120.570 -0.143 0.000 2.404 7 I HA 0.530 4.696 4.170 -0.006 0.000 0.293 7 I C -0.841 175.118 176.117 -0.263 0.000 0.992 7 I CA -0.931 60.224 61.300 -0.241 0.000 1.149 7 I CB 2.013 39.855 38.000 -0.263 0.000 1.315 7 I HN 0.245 nan 8.210 nan 0.000 0.446 8 V N 7.281 127.028 119.914 -0.278 0.000 2.409 8 V HA 0.436 4.552 4.120 -0.006 0.000 0.291 8 V C -0.017 175.884 176.094 -0.322 0.000 1.020 8 V CA -0.491 61.645 62.300 -0.274 0.000 0.848 8 V CB 1.743 33.431 31.823 -0.224 0.000 0.990 8 V HN 0.454 nan 8.190 nan 0.000 0.430 9 I N 4.504 124.854 120.570 -0.366 0.000 2.328 9 I HA 0.765 4.931 4.170 -0.006 0.000 0.287 9 I C 0.621 176.507 176.117 -0.385 0.000 1.012 9 I CA -0.134 60.906 61.300 -0.433 0.000 1.195 9 I CB 1.356 38.970 38.000 -0.643 0.000 1.350 9 I HN 0.862 nan 8.210 nan 0.000 0.464 10 G N 3.537 112.136 108.800 -0.334 0.000 3.101 10 G HA2 0.145 4.102 3.960 -0.006 0.000 0.672 10 G HA3 0.145 4.102 3.960 -0.006 0.000 0.672 10 G C -0.250 174.504 174.900 -0.243 0.000 1.331 10 G CA -0.502 44.435 45.100 -0.272 0.000 0.925 10 G HN 0.927 nan 8.290 nan 0.000 0.596 11 G N 0.485 109.148 108.800 -0.229 0.000 4.547 11 G HA2 0.695 4.651 3.960 -0.006 0.000 0.301 11 G HA3 0.695 4.651 3.960 -0.006 0.000 0.301 11 G C 0.790 175.581 174.900 -0.181 0.000 1.240 11 G CA 0.949 45.913 45.100 -0.226 0.000 0.970 11 G HN 1.266 nan 8.290 nan 0.000 0.574 12 G N 0.077 108.789 108.800 -0.147 0.000 2.508 12 G HA2 0.343 4.299 3.960 -0.006 0.000 0.278 12 G HA3 0.343 4.299 3.960 -0.006 0.000 0.278 12 G C 1.027 175.832 174.900 -0.158 0.000 1.389 12 G CA -0.426 44.600 45.100 -0.123 0.000 1.050 12 G HN 0.114 nan 8.290 nan 0.000 0.522 13 I N -0.085 120.386 120.570 -0.164 0.000 2.226 13 I HA -0.143 4.023 4.170 -0.006 0.000 0.245 13 I C 2.287 178.296 176.117 -0.179 0.000 1.100 13 I CA 1.500 62.651 61.300 -0.249 0.000 1.374 13 I CB -0.588 37.245 38.000 -0.279 0.000 1.057 13 I HN 0.590 nan 8.210 nan 0.000 0.413 14 N N -0.104 118.533 118.700 -0.105 0.000 2.142 14 N HA -0.089 4.647 4.740 -0.006 0.000 0.186 14 N C 1.927 177.383 175.510 -0.090 0.000 1.023 14 N CA 1.133 54.142 53.050 -0.068 0.000 0.852 14 N CB -0.538 37.902 38.487 -0.080 0.000 0.998 14 N HN 0.487 nan 8.380 nan 0.000 0.424 15 G N 0.579 109.303 108.800 -0.126 0.000 2.421 15 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.216 15 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.216 15 G C 1.559 176.373 174.900 -0.143 0.000 1.171 15 G CA 0.853 45.862 45.100 -0.152 0.000 0.775 15 G HN 0.377 nan 8.290 nan 0.000 0.543 16 A N 0.739 123.466 122.820 -0.155 0.000 1.930 16 A HA 0.205 4.521 4.320 -0.006 0.000 0.217 16 A C 2.663 180.200 177.584 -0.079 0.000 1.175 16 A CA 1.996 53.943 52.037 -0.151 0.000 0.627 16 A CB -0.893 17.992 19.000 -0.192 0.000 0.815 16 A HN 0.499 nan 8.150 nan 0.000 0.443 17 G N -0.140 108.640 108.800 -0.034 0.000 2.403 17 G HA2 -0.110 3.846 3.960 -0.006 0.000 0.216 17 G HA3 -0.110 3.846 3.960 -0.006 0.000 0.216 17 G C 1.510 176.440 174.900 0.050 0.000 1.154 17 G CA 1.022 46.203 45.100 0.135 0.000 0.784 17 G HN 0.461 nan 8.290 nan 0.000 0.538 18 I N 1.289 121.854 120.570 -0.008 0.000 2.202 18 I HA -0.114 4.052 4.170 -0.006 0.000 0.242 18 I C 3.284 179.382 176.117 -0.032 0.000 1.091 18 I CA 0.891 62.170 61.300 -0.036 0.000 1.368 18 I CB -0.178 37.782 38.000 -0.067 0.000 1.058 18 I HN 0.227 nan 8.210 nan 0.000 0.410 19 A N 0.810 123.596 122.820 -0.057 0.000 1.908 19 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 19 A C 2.524 180.114 177.584 0.009 0.000 1.181 19 A CA 2.076 54.077 52.037 -0.061 0.000 0.627 19 A CB -0.887 18.048 19.000 -0.109 0.000 0.818 19 A HN 0.443 nan 8.150 nan 0.000 0.445 20 A N -0.409 122.439 122.820 0.047 0.000 1.898 20 A HA -0.186 4.130 4.320 -0.006 0.000 0.216 20 A C 1.979 179.743 177.584 0.300 0.000 1.181 20 A CA 1.937 54.065 52.037 0.152 0.000 0.620 20 A CB -0.553 18.532 19.000 0.141 0.000 0.819 20 A HN 0.546 nan 8.150 nan 0.000 0.442 21 D N 0.175 120.683 120.400 0.180 0.000 2.097 21 D HA -0.070 4.567 4.640 -0.006 0.000 0.197 21 D C 2.138 178.659 176.300 0.369 0.000 0.984 21 D CA 1.542 55.676 54.000 0.223 0.000 0.826 21 D CB -0.244 40.536 40.800 -0.034 0.000 0.973 21 D HN 0.295 nan 8.370 nan 0.000 0.460 22 A N 1.085 123.994 122.820 0.148 0.000 1.883 22 A HA -0.060 4.257 4.320 -0.006 0.000 0.217 22 A C 2.477 180.085 177.584 0.039 0.000 1.186 22 A CA 2.692 54.759 52.037 0.050 0.000 0.624 22 A CB -1.022 17.945 19.000 -0.055 0.000 0.822 22 A HN 0.336 nan 8.150 nan 0.000 0.444 23 A N -0.674 122.179 122.820 0.054 0.000 1.933 23 A HA 0.111 4.427 4.320 -0.006 0.000 0.218 23 A C 2.297 179.847 177.584 -0.056 0.000 1.175 23 A CA 1.838 53.876 52.037 0.002 0.000 0.628 23 A CB -1.252 17.758 19.000 0.017 0.000 0.814 23 A HN 0.844 nan 8.150 nan 0.000 0.444 24 G N -1.302 107.490 108.800 -0.014 0.000 2.744 24 G HA2 -0.032 3.924 3.960 -0.006 0.000 0.211 24 G HA3 -0.032 3.924 3.960 -0.006 0.000 0.211 24 G C 1.377 175.906 174.900 -0.618 0.000 1.143 24 G CA 0.227 44.959 45.100 -0.614 0.000 0.788 24 G HN 0.541 nan 8.290 nan 0.000 0.534 25 R N -0.401 120.018 120.500 -0.133 0.000 2.427 25 R HA 0.258 4.594 4.340 -0.006 0.000 0.262 25 R C 1.550 177.799 176.300 -0.086 0.000 0.943 25 R CA 0.385 56.445 56.100 -0.068 0.000 1.081 25 R CB 0.442 30.792 30.300 0.083 0.000 1.166 25 R HN 0.278 nan 8.270 nan 0.000 0.534 26 G N 1.299 110.027 108.800 -0.119 0.000 2.159 26 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.256 26 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.256 26 G C 0.168 175.025 174.900 -0.071 0.000 0.977 26 G CA -0.259 44.787 45.100 -0.091 0.000 0.652 26 G HN 0.164 nan 8.290 nan 0.000 0.531 27 L N 1.718 122.882 121.223 -0.098 0.000 2.439 27 L HA 0.431 4.767 4.340 -0.006 0.000 0.269 27 L C 1.303 178.123 176.870 -0.084 0.000 1.179 27 L CA 0.189 54.953 54.840 -0.126 0.000 0.828 27 L CB 1.023 42.925 42.059 -0.263 0.000 1.106 27 L HN 0.422 nan 8.230 nan 0.000 0.467 28 S N 1.978 117.646 115.700 -0.054 0.000 2.455 28 S HA 0.483 4.950 4.470 -0.006 0.000 0.278 28 S C -0.359 174.198 174.600 -0.072 0.000 1.216 28 S CA -0.844 57.329 58.200 -0.044 0.000 1.055 28 S CB 0.931 64.124 63.200 -0.012 0.000 0.939 28 S HN 0.310 nan 8.310 nan 0.000 0.494 29 V N 4.195 124.056 119.914 -0.089 0.000 2.680 29 V HA 0.635 4.752 4.120 -0.006 0.000 0.309 29 V C -0.528 175.468 176.094 -0.165 0.000 1.052 29 V CA -0.902 61.324 62.300 -0.124 0.000 0.908 29 V CB 1.614 33.373 31.823 -0.106 0.000 1.001 29 V HN 0.898 nan 8.190 nan 0.000 0.431 30 L N 5.008 126.087 121.223 -0.240 0.000 2.381 30 L HA 0.716 5.052 4.340 -0.006 0.000 0.274 30 L C -0.706 175.956 176.870 -0.346 0.000 0.988 30 L CA -0.289 54.348 54.840 -0.338 0.000 0.824 30 L CB 1.582 43.308 42.059 -0.555 0.000 1.263 30 L HN 0.798 nan 8.230 nan 0.000 0.410 31 M N 5.027 124.435 119.600 -0.320 0.000 2.294 31 M HA 0.532 5.008 4.480 -0.006 0.000 0.335 31 M C -1.838 174.249 176.300 -0.355 0.000 1.079 31 M CA -0.740 54.369 55.300 -0.318 0.000 0.982 31 M CB 1.271 33.703 32.600 -0.280 0.000 1.651 31 M HN 0.548 nan 8.290 nan 0.000 0.437 32 L N 4.198 125.209 121.223 -0.353 0.000 2.322 32 L HA 0.555 4.891 4.340 -0.006 0.000 0.281 32 L C -0.694 175.998 176.870 -0.296 0.000 1.014 32 L CA -0.145 54.498 54.840 -0.327 0.000 0.815 32 L CB 1.611 43.481 42.059 -0.314 0.000 1.247 32 L HN 0.663 nan 8.230 nan 0.000 0.421 33 E N 1.771 121.812 120.200 -0.265 0.000 2.224 33 E HA 0.632 4.978 4.350 -0.006 0.000 0.265 33 E C 0.207 176.685 176.600 -0.203 0.000 0.878 33 E CA -0.241 56.009 56.400 -0.249 0.000 0.759 33 E CB 1.812 31.359 29.700 -0.255 0.000 1.164 33 E HN 0.584 nan 8.360 nan 0.000 0.414 34 A N 4.243 126.927 122.820 -0.227 0.000 1.933 34 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 34 A C 1.633 179.134 177.584 -0.140 0.000 1.175 34 A CA 2.037 53.956 52.037 -0.196 0.000 0.628 34 A CB -0.199 18.631 19.000 -0.283 0.000 0.814 34 A HN 0.715 nan 8.150 nan 0.000 0.444 35 Q N -1.905 117.809 119.800 -0.143 0.000 1.981 35 Q HA 0.211 4.547 4.340 -0.006 0.000 0.157 35 Q C -0.913 175.054 176.000 -0.056 0.000 0.503 35 Q CA 0.022 55.777 55.803 -0.079 0.000 0.695 35 Q CB 0.572 29.268 28.738 -0.069 0.000 1.038 35 Q HN 0.426 nan 8.270 nan 0.000 0.388 36 D N -0.299 120.072 120.400 -0.048 0.000 2.490 36 D HA 0.347 4.983 4.640 -0.006 0.000 0.232 36 D C -1.104 175.159 176.300 -0.063 0.000 1.053 36 D CA -0.596 53.389 54.000 -0.024 0.000 0.914 36 D CB 1.484 42.305 40.800 0.035 0.000 1.431 36 D HN 0.317 nan 8.370 nan 0.000 0.483 37 L N 2.186 123.362 121.223 -0.079 0.000 2.597 37 L HA 0.354 4.690 4.340 -0.006 0.000 0.271 37 L C 1.032 177.865 176.870 -0.063 0.000 1.157 37 L CA 0.400 55.168 54.840 -0.119 0.000 0.928 37 L CB 0.049 42.011 42.059 -0.162 0.000 1.216 37 L HN 0.738 nan 8.230 nan 0.000 0.481 38 A N 1.905 124.679 122.820 -0.076 0.000 3.061 38 A HA -0.207 4.109 4.320 -0.006 0.000 0.244 38 A C 1.418 178.995 177.584 -0.011 0.000 1.357 38 A CA 0.625 52.632 52.037 -0.049 0.000 0.889 38 A CB -2.250 16.722 19.000 -0.046 0.000 1.092 38 A HN 1.079 nan 8.150 nan 0.000 0.694 39 C N -2.269 117.026 119.300 -0.008 0.000 2.472 39 C HA 0.541 4.997 4.460 -0.006 0.000 0.278 39 C C 1.916 176.937 174.990 0.051 0.000 1.447 39 C CA 1.037 60.068 59.018 0.022 0.000 1.773 39 C CB -1.386 26.359 27.740 0.007 0.000 1.793 39 C HN 1.917 nan 8.230 nan 0.000 0.544 40 A N 1.319 124.179 122.820 0.066 0.000 3.132 40 A HA 0.444 4.761 4.320 -0.006 0.000 0.202 40 A C 1.863 179.481 177.584 0.056 0.000 1.689 40 A CA 0.810 52.923 52.037 0.126 0.000 1.770 40 A CB -1.017 18.181 19.000 0.330 0.000 1.510 40 A HN 0.258 nan 8.150 nan 0.000 0.470 41 T N 0.892 115.478 114.554 0.052 0.000 2.867 41 T HA -0.049 4.297 4.350 -0.006 0.000 0.268 41 T C 1.741 176.433 174.700 -0.014 0.000 1.057 41 T CA 1.820 63.922 62.100 0.004 0.000 1.136 41 T CB -0.252 68.611 68.868 -0.008 0.000 0.874 41 T HN 0.329 nan 8.240 nan 0.000 0.466 42 S N 1.471 117.156 115.700 -0.024 0.000 2.607 42 S HA 0.012 4.478 4.470 -0.006 0.000 0.224 42 S C 1.973 176.529 174.600 -0.074 0.000 0.969 42 S CA 0.639 58.802 58.200 -0.061 0.000 0.927 42 S CB -0.179 62.970 63.200 -0.084 0.000 0.772 42 S HN 0.700 nan 8.310 nan 0.000 0.533 43 S N -0.074 115.592 115.700 -0.056 0.000 2.559 43 S HA 0.488 4.954 4.470 -0.006 0.000 0.226 43 S C 0.960 175.466 174.600 -0.156 0.000 1.000 43 S CA 0.011 58.163 58.200 -0.080 0.000 0.948 43 S CB 0.481 63.667 63.200 -0.024 0.000 0.870 43 S HN 0.340 nan 8.310 nan 0.000 0.497 44 A N 1.690 124.460 122.820 -0.083 0.000 2.535 44 A HA 0.605 4.921 4.320 -0.006 0.000 0.273 44 A C 0.964 178.634 177.584 0.145 0.000 1.267 44 A CA -0.039 52.009 52.037 0.018 0.000 0.940 44 A CB -0.213 18.832 19.000 0.075 0.000 1.101 44 A HN 0.584 nan 8.150 nan 0.000 0.521 45 S N -1.070 114.630 115.700 -0.000 0.000 2.686 45 S HA 0.338 4.804 4.470 -0.006 0.000 0.270 45 S C 0.806 175.365 174.600 -0.068 0.000 1.194 45 S CA 0.311 58.522 58.200 0.019 0.000 0.990 45 S CB 1.070 64.235 63.200 -0.059 0.000 1.029 45 S HN 0.133 nan 8.310 nan 0.000 0.560 46 S N 0.360 116.061 115.700 0.002 0.000 2.603 46 S HA 0.157 4.623 4.470 -0.006 0.000 0.220 46 S C -0.009 174.458 174.600 -0.222 0.000 0.967 46 S CA -0.019 58.161 58.200 -0.032 0.000 0.920 46 S CB -0.758 62.528 63.200 0.144 0.000 0.773 46 S HN 0.782 nan 8.310 nan 0.000 0.529 47 K N 0.349 120.551 120.400 -0.330 0.000 3.129 47 K HA -0.145 4.171 4.320 -0.006 0.000 0.273 47 K C -0.787 175.364 176.600 -0.748 0.000 1.123 47 K CA 0.513 56.410 56.287 -0.650 0.000 0.800 47 K CB -1.948 30.014 32.500 -0.897 0.000 1.238 47 K HN 0.364 nan 8.250 nan 0.000 0.492 48 L N 0.917 121.866 121.223 -0.457 0.000 2.317 48 L HA 0.504 4.841 4.340 -0.006 0.000 0.281 48 L C 0.378 177.144 176.870 -0.174 0.000 1.024 48 L CA -0.951 53.658 54.840 -0.384 0.000 0.810 48 L CB 1.268 42.933 42.059 -0.657 0.000 1.240 48 L HN 0.047 nan 8.230 nan 0.000 0.427 49 I N 3.754 124.280 120.570 -0.075 0.000 2.306 49 I HA 0.141 4.307 4.170 -0.006 0.000 0.288 49 I C 0.665 176.876 176.117 0.157 0.000 1.036 49 I CA -0.329 61.008 61.300 0.061 0.000 1.221 49 I CB 0.493 38.501 38.000 0.012 0.000 1.385 49 I HN 0.725 nan 8.210 nan 0.000 0.472 50 H N 4.088 123.146 119.070 -0.020 0.000 2.317 50 H HA 0.364 4.916 4.556 -0.006 0.000 0.291 50 H C 1.248 176.584 175.328 0.013 0.000 0.999 50 H CA 0.853 56.903 56.048 0.004 0.000 1.336 50 H CB 0.249 29.990 29.762 -0.036 0.000 1.485 50 H HN 0.594 nan 8.280 nan 0.000 0.597 51 G N 0.226 108.931 108.800 -0.158 0.000 2.475 51 G HA2 -0.082 3.875 3.960 -0.006 0.000 0.209 51 G HA3 -0.082 3.875 3.960 -0.006 0.000 0.209 51 G C 1.074 175.908 174.900 -0.109 0.000 1.127 51 G CA 0.937 45.933 45.100 -0.174 0.000 0.681 51 G HN 1.469 nan 8.290 nan 0.000 0.517 52 G N -0.535 108.143 108.800 -0.204 0.000 2.638 52 G HA2 0.120 4.076 3.960 -0.006 0.000 0.269 52 G HA3 0.120 4.076 3.960 -0.006 0.000 0.269 52 G C 0.793 175.506 174.900 -0.310 0.000 1.141 52 G CA 0.566 45.342 45.100 -0.540 0.000 1.081 52 G HN 1.636 nan 8.290 nan 0.000 0.527 53 L N 0.876 122.014 121.223 -0.142 0.000 2.064 53 L HA -0.167 4.169 4.340 -0.006 0.000 0.216 53 L C 2.945 179.638 176.870 -0.294 0.000 1.077 53 L CA 3.315 57.920 54.840 -0.392 0.000 0.766 53 L CB -0.182 41.423 42.059 -0.757 0.000 0.890 53 L HN 0.765 nan 8.230 nan 0.000 0.435 54 R N -2.588 117.705 120.500 -0.344 0.000 2.235 54 R HA -0.151 4.185 4.340 -0.006 0.000 0.213 54 R C 1.627 177.914 176.300 -0.021 0.000 1.059 54 R CA 1.174 57.146 56.100 -0.214 0.000 0.997 54 R CB -0.725 29.476 30.300 -0.165 0.000 0.884 54 R HN 0.343 nan 8.270 nan 0.000 0.462 55 Y N 1.233 121.549 120.300 0.026 0.000 2.516 55 Y HA 0.104 4.650 4.550 -0.006 0.000 0.291 55 Y C 2.007 177.866 175.900 -0.068 0.000 1.131 55 Y CA -0.403 57.712 58.100 0.025 0.000 1.281 55 Y CB -0.408 38.030 38.460 -0.037 0.000 1.013 55 Y HN -0.029 nan 8.280 nan 0.000 0.554 56 L N -0.116 121.124 121.223 0.029 0.000 2.042 56 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 56 L C 2.273 179.012 176.870 -0.218 0.000 1.076 56 L CA 1.553 56.364 54.840 -0.048 0.000 0.749 56 L CB -0.495 41.587 42.059 0.038 0.000 0.893 56 L HN 0.186 nan 8.230 nan 0.000 0.432 57 E N -0.822 119.214 120.200 -0.273 0.000 2.273 57 E HA -0.232 4.114 4.350 -0.006 0.000 0.198 57 E C 1.595 177.666 176.600 -0.882 0.000 1.002 57 E CA 0.937 57.033 56.400 -0.506 0.000 0.828 57 E CB 0.045 29.458 29.700 -0.478 0.000 0.747 57 E HN 0.589 nan 8.360 nan 0.000 0.491 58 H N -1.817 116.929 119.070 -0.541 0.000 2.586 58 H HA 0.031 4.583 4.556 -0.007 0.000 0.273 58 H C -0.240 174.724 175.328 -0.606 0.000 0.997 58 H CA 0.384 56.099 56.048 -0.555 0.000 1.177 58 H CB 0.628 30.248 29.762 -0.237 0.000 1.471 58 H HN 0.196 nan 8.280 nan 0.000 0.538 59 Y N -0.001 120.131 120.300 -0.280 0.000 4.569 59 Y HA -0.202 4.344 4.550 -0.006 0.000 0.237 59 Y C 0.183 175.547 175.900 -0.894 0.000 1.090 59 Y CA -0.071 57.565 58.100 -0.773 0.000 2.052 59 Y CB -2.634 35.564 38.460 -0.437 0.000 1.621 59 Y HN 0.250 nan 8.280 nan 0.000 0.682 60 E N 0.873 120.830 120.200 -0.405 0.000 2.346 60 E HA 0.139 4.485 4.350 -0.006 0.000 0.317 60 E C 0.755 177.263 176.600 -0.153 0.000 1.404 60 E CA -0.066 56.196 56.400 -0.231 0.000 1.534 60 E CB -0.614 29.005 29.700 -0.135 0.000 1.309 60 E HN 0.411 nan 8.360 nan 0.000 0.499 61 F N 0.927 120.919 119.950 0.069 0.000 2.095 61 F HA -0.179 4.344 4.527 -0.007 0.000 0.298 61 F C 2.561 178.361 175.800 -0.001 0.000 1.104 61 F CA 0.998 59.020 58.000 0.038 0.000 1.232 61 F CB -0.606 38.416 39.000 0.036 0.000 0.987 61 F HN 0.244 nan 8.300 nan 0.000 0.475 62 R N 0.773 121.362 120.500 0.150 0.000 2.080 62 R HA -0.213 4.123 4.340 -0.006 0.000 0.236 62 R C 2.287 178.591 176.300 0.007 0.000 1.137 62 R CA 1.921 58.049 56.100 0.048 0.000 0.943 62 R CB -0.913 29.379 30.300 -0.013 0.000 0.846 62 R HN 0.354 nan 8.270 nan 0.000 0.431 63 L N 0.898 122.109 121.223 -0.019 0.000 1.976 63 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 63 L C 2.316 179.202 176.870 0.027 0.000 1.071 63 L CA 1.681 56.509 54.840 -0.021 0.000 0.746 63 L CB -0.747 41.270 42.059 -0.069 0.000 0.890 63 L HN 0.012 nan 8.230 nan 0.000 0.432 64 V N 0.387 120.340 119.914 0.064 0.000 2.282 64 V HA -0.329 3.787 4.120 -0.006 0.000 0.249 64 V C 2.773 178.861 176.094 -0.011 0.000 1.057 64 V CA 2.080 64.414 62.300 0.057 0.000 1.032 64 V CB -1.540 30.355 31.823 0.119 0.000 0.645 64 V HN 0.751 nan 8.190 nan 0.000 0.447 65 S N 0.105 115.818 115.700 0.022 0.000 2.359 65 S HA -0.325 4.141 4.470 -0.006 0.000 0.224 65 S C 1.944 176.522 174.600 -0.036 0.000 1.035 65 S CA 1.870 60.060 58.200 -0.018 0.000 1.018 65 S CB -0.564 62.641 63.200 0.008 0.000 0.876 65 S HN 0.749 nan 8.310 nan 0.000 0.448 66 E N 1.982 122.172 120.200 -0.016 0.000 2.031 66 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 66 E C 2.246 178.830 176.600 -0.028 0.000 0.994 66 E CA 1.068 57.459 56.400 -0.016 0.000 0.800 66 E CB -0.544 29.164 29.700 0.012 0.000 0.752 66 E HN 0.600 nan 8.360 nan 0.000 0.447 67 A N 0.614 123.420 122.820 -0.023 0.000 1.908 67 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 67 A C 2.095 179.633 177.584 -0.076 0.000 1.181 67 A CA 1.259 53.275 52.037 -0.035 0.000 0.627 67 A CB -0.589 18.391 19.000 -0.034 0.000 0.818 67 A HN 0.300 nan 8.150 nan 0.000 0.445 68 L N -0.558 120.590 121.223 -0.125 0.000 2.046 68 L HA -0.101 4.235 4.340 -0.006 0.000 0.208 68 L C 2.929 179.728 176.870 -0.119 0.000 1.077 68 L CA 1.988 56.717 54.840 -0.186 0.000 0.747 68 L CB -0.974 40.904 42.059 -0.301 0.000 0.896 68 L HN 0.395 nan 8.230 nan 0.000 0.432 69 A N -1.523 121.244 122.820 -0.089 0.000 2.014 69 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 69 A C 2.140 179.692 177.584 -0.052 0.000 1.163 69 A CA 0.810 52.808 52.037 -0.065 0.000 0.652 69 A CB -0.279 18.688 19.000 -0.054 0.000 0.808 69 A HN 0.336 nan 8.150 nan 0.000 0.449 70 E N 0.291 120.458 120.200 -0.055 0.000 2.204 70 E HA -0.139 4.208 4.350 -0.006 0.000 0.194 70 E C 2.063 178.641 176.600 -0.036 0.000 0.989 70 E CA 0.546 56.912 56.400 -0.056 0.000 0.824 70 E CB -0.303 29.356 29.700 -0.067 0.000 0.756 70 E HN 0.594 nan 8.360 nan 0.000 0.477 71 R N 0.694 121.178 120.500 -0.028 0.000 2.113 71 R HA -0.166 4.170 4.340 -0.006 0.000 0.244 71 R C 2.169 178.473 176.300 0.007 0.000 1.142 71 R CA 1.492 57.590 56.100 -0.003 0.000 0.953 71 R CB -0.110 30.189 30.300 -0.003 0.000 0.860 71 R HN 0.225 nan 8.270 nan 0.000 0.438 72 E N -0.006 120.193 120.200 -0.002 0.000 2.152 72 E HA -0.109 4.237 4.350 -0.006 0.000 0.192 72 E C 2.162 178.768 176.600 0.010 0.000 0.983 72 E CA 0.944 57.351 56.400 0.011 0.000 0.818 72 E CB 0.017 29.720 29.700 0.005 0.000 0.758 72 E HN 0.157 nan 8.360 nan 0.000 0.467 73 V N 1.560 121.468 119.914 -0.010 0.000 2.255 73 V HA -0.257 3.859 4.120 -0.006 0.000 0.247 73 V C 2.370 178.462 176.094 -0.003 0.000 1.051 73 V CA 1.395 63.685 62.300 -0.018 0.000 1.018 73 V CB -0.419 31.373 31.823 -0.053 0.000 0.641 73 V HN 0.167 nan 8.190 nan 0.000 0.445 74 L N -0.824 120.400 121.223 0.001 0.000 2.083 74 L HA -0.113 4.223 4.340 -0.006 0.000 0.209 74 L C 2.210 179.113 176.870 0.056 0.000 1.083 74 L CA 1.620 56.480 54.840 0.034 0.000 0.752 74 L CB -0.905 41.181 42.059 0.044 0.000 0.899 74 L HN 0.242 nan 8.230 nan 0.000 0.433 75 L N -1.056 120.200 121.223 0.056 0.000 2.131 75 L HA -0.255 4.081 4.340 -0.006 0.000 0.210 75 L C 2.413 179.334 176.870 0.085 0.000 1.092 75 L CA 1.260 56.148 54.840 0.080 0.000 0.759 75 L CB -0.392 41.716 42.059 0.082 0.000 0.903 75 L HN 0.267 nan 8.230 nan 0.000 0.435 76 K N -0.706 119.733 120.400 0.065 0.000 2.167 76 K HA -0.030 4.286 4.320 -0.006 0.000 0.203 76 K C 2.096 178.738 176.600 0.070 0.000 1.052 76 K CA 0.963 57.287 56.287 0.062 0.000 0.956 76 K CB 0.041 32.567 32.500 0.044 0.000 0.735 76 K HN 0.246 nan 8.250 nan 0.000 0.451 77 M N -0.384 119.259 119.600 0.070 0.000 2.288 77 M HA -0.016 4.460 4.480 -0.006 0.000 0.266 77 M C 0.625 177.004 176.300 0.131 0.000 1.072 77 M CA 0.826 56.175 55.300 0.083 0.000 1.132 77 M CB 0.567 33.208 32.600 0.067 0.000 1.386 77 M HN 0.008 nan 8.290 nan 0.000 0.432 78 A N -0.103 122.806 122.820 0.148 0.000 3.365 78 A HA 0.349 4.666 4.320 -0.006 0.000 0.258 78 A C -2.040 175.658 177.584 0.190 0.000 0.964 78 A CA -0.871 51.298 52.037 0.219 0.000 0.988 78 A CB -0.204 18.870 19.000 0.124 0.000 1.193 78 A HN 0.076 nan 8.150 nan 0.000 0.508 79 P HA -0.232 nan 4.420 nan 0.000 0.219 79 P C 1.199 178.624 177.300 0.207 0.000 1.146 79 P CA 1.673 64.882 63.100 0.182 0.000 0.808 79 P CB -0.234 31.545 31.700 0.132 0.000 0.779 80 H N 0.946 120.042 119.070 0.043 0.000 2.423 80 H HA -0.040 4.511 4.556 -0.007 0.000 0.297 80 H C 1.759 177.159 175.328 0.120 0.000 1.075 80 H CA 1.401 57.468 56.048 0.032 0.000 1.342 80 H CB -1.127 28.613 29.762 -0.037 0.000 1.395 80 H HN 0.291 nan 8.280 nan 0.000 0.530 81 I N -2.491 117.899 120.570 -0.299 0.000 4.154 81 I HA 0.635 4.801 4.170 -0.006 0.000 0.334 81 I C 0.591 176.812 176.117 0.173 0.000 1.371 81 I CA -0.431 60.808 61.300 -0.102 0.000 1.110 81 I CB 0.687 38.474 38.000 -0.355 0.000 1.085 81 I HN 0.222 nan 8.210 nan 0.000 0.398 82 A N 2.051 124.981 122.820 0.184 0.000 2.371 82 A HA 0.834 5.150 4.320 -0.006 0.000 0.311 82 A C -0.935 176.854 177.584 0.342 0.000 1.068 82 A CA -0.419 51.731 52.037 0.189 0.000 0.744 82 A CB 1.075 20.111 19.000 0.060 0.000 1.239 82 A HN 0.420 nan 8.150 nan 0.000 0.435 83 F N 0.072 120.142 119.950 0.200 0.000 2.668 83 F HA 0.808 5.332 4.527 -0.005 0.000 0.309 83 F C -3.323 172.585 175.800 0.181 0.000 1.117 83 F CA -2.796 55.302 58.000 0.164 0.000 0.951 83 F CB 0.923 40.009 39.000 0.144 0.000 1.323 83 F HN 0.264 nan 8.300 nan 0.000 0.451 84 P HA 0.319 nan 4.420 nan 0.000 0.271 84 P C -0.962 176.490 177.300 0.254 0.000 1.216 84 P CA -0.169 63.065 63.100 0.222 0.000 0.776 84 P CB 0.947 32.766 31.700 0.199 0.000 0.881 85 M N 2.242 121.951 119.600 0.183 0.000 2.550 85 M HA 0.448 4.925 4.480 -0.006 0.000 0.292 85 M C -0.964 175.369 176.300 0.055 0.000 1.221 85 M CA -0.800 54.552 55.300 0.086 0.000 0.873 85 M CB 1.966 34.547 32.600 -0.032 0.000 1.727 85 M HN 0.087 nan 8.290 nan 0.000 0.459 86 R N 2.417 122.857 120.500 -0.101 0.000 2.474 86 R HA 0.549 4.886 4.340 -0.006 0.000 0.295 86 R C -1.763 174.302 176.300 -0.392 0.000 0.980 86 R CA -0.203 55.834 56.100 -0.105 0.000 0.934 86 R CB 0.887 31.152 30.300 -0.057 0.000 1.101 86 R HN 0.553 nan 8.270 nan 0.000 0.469 87 F N 1.493 121.232 119.950 -0.350 0.000 2.482 87 F HA 0.476 4.999 4.527 -0.006 0.000 0.331 87 F C 0.736 176.349 175.800 -0.312 0.000 1.115 87 F CA -0.716 57.053 58.000 -0.385 0.000 0.955 87 F CB 1.581 40.177 39.000 -0.672 0.000 1.136 87 F HN 0.095 nan 8.300 nan 0.000 0.452 88 R N 2.884 123.312 120.500 -0.121 0.000 2.338 88 R HA 0.580 4.916 4.340 -0.006 0.000 0.317 88 R C -1.436 174.958 176.300 0.156 0.000 0.968 88 R CA -1.044 55.010 56.100 -0.076 0.000 0.849 88 R CB 1.824 31.820 30.300 -0.507 0.000 1.128 88 R HN 0.493 nan 8.270 nan 0.000 0.448 89 L N 5.784 127.206 121.223 0.331 0.000 2.295 89 L HA 0.449 4.785 4.340 -0.006 0.000 0.281 89 L C -2.530 174.600 176.870 0.433 0.000 1.018 89 L CA -2.167 52.901 54.840 0.381 0.000 0.841 89 L CB 1.327 43.639 42.059 0.421 0.000 1.218 89 L HN 0.403 nan 8.230 nan 0.000 0.424 90 P HA 0.101 nan 4.420 nan 0.000 0.271 90 P C -1.208 176.305 177.300 0.356 0.000 1.220 90 P CA -0.005 63.276 63.100 0.300 0.000 0.768 90 P CB 0.303 32.085 31.700 0.136 0.000 0.848 91 H N 4.083 123.308 119.070 0.258 0.000 2.848 91 H HA 0.237 4.789 4.556 -0.007 0.000 0.317 91 H C -0.029 175.393 175.328 0.158 0.000 1.046 91 H CA 0.415 56.624 56.048 0.268 0.000 1.470 91 H CB 0.318 30.197 29.762 0.196 0.000 1.483 91 H HN 0.229 nan 8.280 nan 0.000 0.548 92 R N 6.629 126.982 120.500 -0.246 0.000 2.607 92 R HA 0.142 4.478 4.340 -0.006 0.000 0.278 92 R C -2.193 173.880 176.300 -0.377 0.000 1.637 92 R CA -1.602 54.349 56.100 -0.248 0.000 1.325 92 R CB 1.419 31.640 30.300 -0.131 0.000 1.211 92 R HN 0.583 nan 8.270 nan 0.000 0.565 93 P HA -0.164 nan 4.420 nan 0.000 0.229 93 P C 0.972 178.225 177.300 -0.079 0.000 1.160 93 P CA 1.055 63.982 63.100 -0.289 0.000 0.777 93 P CB -0.012 31.593 31.700 -0.158 0.000 0.814 94 H N -0.453 118.548 119.070 -0.115 0.000 2.521 94 H HA 0.056 4.608 4.556 -0.007 0.000 0.286 94 H C 1.382 176.673 175.328 -0.062 0.000 1.034 94 H CA 0.708 56.715 56.048 -0.067 0.000 1.278 94 H CB -0.745 28.980 29.762 -0.063 0.000 1.386 94 H HN 0.174 nan 8.280 nan 0.000 0.567 95 L N -0.214 120.710 121.223 -0.498 0.000 2.347 95 L HA 0.273 4.609 4.340 -0.006 0.000 0.196 95 L C 0.720 177.454 176.870 -0.227 0.000 1.072 95 L CA 0.213 54.814 54.840 -0.398 0.000 0.817 95 L CB 0.295 42.071 42.059 -0.472 0.000 1.029 95 L HN -0.028 nan 8.230 nan 0.000 0.478 96 R N 0.462 120.840 120.500 -0.203 0.000 2.628 96 R HA 0.375 4.711 4.340 -0.006 0.000 0.288 96 R C -2.659 173.566 176.300 -0.124 0.000 0.980 96 R CA -1.761 54.227 56.100 -0.187 0.000 0.891 96 R CB 1.955 32.138 30.300 -0.194 0.000 1.188 96 R HN -0.127 nan 8.270 nan 0.000 0.450 97 P HA 0.091 nan 4.420 nan 0.000 0.282 97 P C 0.145 177.404 177.300 -0.068 0.000 1.249 97 P CA -0.144 62.898 63.100 -0.098 0.000 0.806 97 P CB 1.459 33.001 31.700 -0.263 0.000 0.984 98 A N 4.489 127.456 122.820 0.247 0.000 1.958 98 A HA -0.194 4.123 4.320 -0.006 0.000 0.221 98 A C 2.028 179.643 177.584 0.052 0.000 1.178 98 A CA 1.997 54.103 52.037 0.114 0.000 0.642 98 A CB -1.912 17.120 19.000 0.054 0.000 0.816 98 A HN 0.846 nan 8.150 nan 0.000 0.453 99 W N -0.767 120.566 121.300 0.054 0.000 2.358 99 W HA -0.200 4.456 4.660 -0.006 0.000 0.303 99 W C 2.030 178.545 176.519 -0.007 0.000 1.208 99 W CA 1.379 58.736 57.345 0.020 0.000 1.274 99 W CB -1.081 28.394 29.460 0.025 0.000 1.138 99 W HN 0.400 nan 8.180 nan 0.000 0.515 100 M N 1.042 120.207 119.600 -0.725 0.000 2.117 100 M HA -0.210 4.266 4.480 -0.006 0.000 0.262 100 M C 2.014 178.121 176.300 -0.322 0.000 1.065 100 M CA 1.963 56.855 55.300 -0.679 0.000 1.114 100 M CB -0.380 31.616 32.600 -1.006 0.000 1.361 100 M HN -0.150 nan 8.290 nan 0.000 0.408 101 I N 0.324 120.674 120.570 -0.366 0.000 2.226 101 I HA -0.241 3.925 4.170 -0.006 0.000 0.245 101 I C 2.145 178.047 176.117 -0.359 0.000 1.100 101 I CA 1.508 62.529 61.300 -0.466 0.000 1.374 101 I CB -1.397 36.090 38.000 -0.856 0.000 1.057 101 I HN 0.394 nan 8.210 nan 0.000 0.413 102 R N 0.076 120.458 120.500 -0.197 0.000 2.339 102 R HA 0.066 4.402 4.340 -0.006 0.000 0.199 102 R C 1.872 178.202 176.300 0.050 0.000 1.018 102 R CA 0.591 56.674 56.100 -0.028 0.000 1.036 102 R CB 0.126 30.480 30.300 0.090 0.000 0.899 102 R HN 0.412 nan 8.270 nan 0.000 0.473 103 I N -1.950 118.660 120.570 0.067 0.000 3.136 103 I HA 0.064 4.230 4.170 -0.006 0.000 0.262 103 I C 2.373 178.640 176.117 0.251 0.000 1.132 103 I CA 0.411 61.822 61.300 0.185 0.000 1.450 103 I CB -0.522 37.599 38.000 0.203 0.000 1.315 103 I HN 0.116 nan 8.210 nan 0.000 0.460 104 G N 2.283 111.131 108.800 0.079 0.000 2.661 104 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.224 104 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.224 104 G C 1.541 176.446 174.900 0.009 0.000 1.114 104 G CA 1.168 46.272 45.100 0.006 0.000 0.751 104 G HN 0.159 nan 8.290 nan 0.000 0.609 105 L N -0.105 121.117 121.223 -0.001 0.000 2.156 105 L HA 0.178 4.514 4.340 -0.006 0.000 0.208 105 L C 2.475 179.456 176.870 0.185 0.000 1.095 105 L CA 1.198 56.043 54.840 0.009 0.000 0.770 105 L CB -1.080 40.971 42.059 -0.014 0.000 0.914 105 L HN 0.485 nan 8.230 nan 0.000 0.439 106 F N -1.152 118.859 119.950 0.101 0.000 2.259 106 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 106 F C 2.225 178.190 175.800 0.275 0.000 1.088 106 F CA 0.917 59.051 58.000 0.222 0.000 1.358 106 F CB -0.264 38.852 39.000 0.193 0.000 1.040 106 F HN -0.032 nan 8.300 nan 0.000 0.505 107 M N -0.495 118.934 119.600 -0.285 0.000 2.067 107 M HA -0.220 4.256 4.480 -0.006 0.000 0.260 107 M C 2.053 178.290 176.300 -0.106 0.000 1.069 107 M CA 1.914 57.025 55.300 -0.315 0.000 1.117 107 M CB -1.011 31.556 32.600 -0.055 0.000 1.334 107 M HN 0.239 nan 8.290 nan 0.000 0.407 108 Y N 1.184 121.398 120.300 -0.143 0.000 2.465 108 Y HA -0.243 4.303 4.550 -0.007 0.000 0.289 108 Y C 1.834 177.644 175.900 -0.151 0.000 1.150 108 Y CA 1.465 59.481 58.100 -0.140 0.000 1.293 108 Y CB -0.232 38.113 38.460 -0.193 0.000 0.977 108 Y HN 0.262 nan 8.280 nan 0.000 0.556 109 D N -2.148 118.184 120.400 -0.114 0.000 2.301 109 D HA -0.008 4.628 4.640 -0.006 0.000 0.206 109 D C 0.383 176.268 176.300 -0.691 0.000 0.979 109 D CA 1.054 54.824 54.000 -0.383 0.000 0.874 109 D CB 0.059 40.614 40.800 -0.408 0.000 0.968 109 D HN 0.445 nan 8.370 nan 0.000 0.510 110 H N -0.094 118.874 119.070 -0.170 0.000 2.716 110 H HA 0.209 4.761 4.556 -0.006 0.000 0.230 110 H C 0.423 175.619 175.328 -0.221 0.000 1.401 110 H CA -0.146 55.796 56.048 -0.177 0.000 1.168 110 H CB 0.799 30.454 29.762 -0.179 0.000 1.935 110 H HN -0.058 nan 8.280 nan 0.000 0.538 111 L N -0.128 121.017 121.223 -0.129 0.000 2.609 111 L HA 0.299 4.635 4.340 -0.006 0.000 0.230 111 L C 2.049 178.862 176.870 -0.095 0.000 1.087 111 L CA 0.958 55.731 54.840 -0.112 0.000 0.874 111 L CB 0.617 42.613 42.059 -0.105 0.000 1.114 111 L HN 0.506 nan 8.230 nan 0.000 0.488 112 G N -2.079 106.654 108.800 -0.112 0.000 2.780 112 G HA2 0.096 4.052 3.960 -0.006 0.000 0.198 112 G HA3 0.096 4.052 3.960 -0.006 0.000 0.198 112 G C 0.675 175.537 174.900 -0.063 0.000 1.067 112 G CA 0.310 45.354 45.100 -0.093 0.000 0.765 112 G HN 0.156 nan 8.290 nan 0.000 0.581 113 K N -0.275 120.087 120.400 -0.064 0.000 3.339 113 K HA -0.115 4.201 4.320 -0.006 0.000 0.276 113 K C 0.565 177.150 176.600 -0.025 0.000 1.375 113 K CA 0.329 56.600 56.287 -0.027 0.000 0.850 113 K CB -1.128 31.369 32.500 -0.005 0.000 1.665 113 K HN 0.625 nan 8.250 nan 0.000 0.503 114 R N 0.094 120.565 120.500 -0.048 0.000 2.442 114 R HA -0.146 4.190 4.340 -0.006 0.000 0.274 114 R C -0.042 176.257 176.300 -0.001 0.000 0.944 114 R CA 1.630 57.714 56.100 -0.027 0.000 1.097 114 R CB 0.014 30.294 30.300 -0.033 0.000 0.847 114 R HN 0.060 nan 8.270 nan 0.000 0.430 115 T N 0.513 115.073 114.554 0.010 0.000 3.022 115 T HA 0.012 4.358 4.350 -0.006 0.000 0.250 115 T C 1.179 175.897 174.700 0.031 0.000 1.060 115 T CA 0.852 62.965 62.100 0.021 0.000 1.013 115 T CB 0.049 68.930 68.868 0.021 0.000 0.982 115 T HN 0.823 nan 8.240 nan 0.000 0.508 116 S N -0.785 114.935 115.700 0.034 0.000 2.483 116 S HA 0.320 4.786 4.470 -0.006 0.000 0.280 116 S C 0.015 174.649 174.600 0.056 0.000 1.059 116 S CA -0.477 57.751 58.200 0.046 0.000 1.359 116 S CB -0.159 63.071 63.200 0.050 0.000 1.171 116 S HN 0.215 nan 8.310 nan 0.000 0.625 117 L N 3.386 124.642 121.223 0.055 0.000 2.331 117 L HA 0.528 4.864 4.340 -0.006 0.000 0.278 117 L C -2.290 174.624 176.870 0.074 0.000 1.106 117 L CA -2.039 52.845 54.840 0.074 0.000 0.824 117 L CB 0.558 42.663 42.059 0.077 0.000 1.142 117 L HN 0.109 nan 8.230 nan 0.000 0.443 118 P HA 0.031 nan 4.420 nan 0.000 0.272 118 P C 0.677 178.035 177.300 0.097 0.000 1.254 118 P CA -0.193 62.957 63.100 0.084 0.000 0.795 118 P CB 0.559 32.310 31.700 0.086 0.000 1.022 119 G N -0.370 108.487 108.800 0.094 0.000 2.604 119 G HA2 0.015 3.971 3.960 -0.006 0.000 0.216 119 G HA3 0.015 3.971 3.960 -0.006 0.000 0.216 119 G C 0.058 175.043 174.900 0.141 0.000 1.265 119 G CA 1.298 46.460 45.100 0.104 0.000 0.804 119 G HN 0.823 nan 8.290 nan 0.000 0.579 120 S N -3.027 112.768 115.700 0.158 0.000 2.783 120 S HA 0.297 4.763 4.470 -0.006 0.000 0.469 120 S C -0.778 173.923 174.600 0.169 0.000 0.728 120 S CA 0.609 58.928 58.200 0.199 0.000 1.471 120 S CB -0.704 62.624 63.200 0.214 0.000 1.099 120 S HN 1.340 nan 8.310 nan 0.000 0.368 121 T N 2.926 117.588 114.554 0.179 0.000 2.821 121 T HA 0.776 5.123 4.350 -0.006 0.000 0.306 121 T C 0.301 175.076 174.700 0.126 0.000 1.313 121 T CA 0.287 62.462 62.100 0.125 0.000 1.012 121 T CB 1.351 70.261 68.868 0.071 0.000 1.298 121 T HN 1.652 nan 8.240 nan 0.000 0.502 122 G N 1.101 109.926 108.800 0.042 0.000 2.451 122 G HA2 0.702 4.658 3.960 -0.006 0.000 0.303 122 G HA3 0.702 4.658 3.960 -0.006 0.000 0.303 122 G C -1.169 173.632 174.900 -0.165 0.000 1.166 122 G CA -0.744 44.309 45.100 -0.079 0.000 0.884 122 G HN 0.821 nan 8.290 nan 0.000 0.514 123 L N 0.206 121.240 121.223 -0.315 0.000 2.371 123 L HA 0.644 4.980 4.340 -0.006 0.000 0.262 123 L C -0.075 176.474 176.870 -0.535 0.000 1.006 123 L CA -1.076 53.500 54.840 -0.439 0.000 0.818 123 L CB 2.445 44.142 42.059 -0.604 0.000 1.354 123 L HN 0.326 nan 8.230 nan 0.000 0.415 124 R N 1.248 121.428 120.500 -0.534 0.000 2.670 124 R HA 0.621 4.957 4.340 -0.006 0.000 0.289 124 R C -1.626 174.330 176.300 -0.574 0.000 0.965 124 R CA -0.644 55.190 56.100 -0.444 0.000 0.899 124 R CB 2.314 32.488 30.300 -0.210 0.000 1.173 124 R HN 0.357 nan 8.270 nan 0.000 0.456 125 F N -0.171 119.761 119.950 -0.030 0.000 2.482 125 F HA 0.516 5.039 4.527 -0.007 0.000 0.331 125 F C 1.036 176.824 175.800 -0.020 0.000 1.115 125 F CA -0.593 57.395 58.000 -0.019 0.000 0.955 125 F CB 2.193 41.181 39.000 -0.020 0.000 1.136 125 F HN 0.555 nan 8.300 nan 0.000 0.452 126 G N 0.558 109.450 108.800 0.153 0.000 2.887 126 G HA2 0.519 4.475 3.960 -0.006 0.000 0.277 126 G HA3 0.519 4.475 3.960 -0.006 0.000 0.277 126 G C 0.532 175.475 174.900 0.070 0.000 1.346 126 G CA -0.364 44.783 45.100 0.079 0.000 1.058 126 G HN 0.761 nan 8.290 nan 0.000 0.535 127 A N -0.855 121.990 122.820 0.043 0.000 2.067 127 A HA -0.007 4.309 4.320 -0.006 0.000 0.219 127 A C 1.669 179.272 177.584 0.033 0.000 1.158 127 A CA 1.464 53.519 52.037 0.030 0.000 0.661 127 A CB -0.430 18.583 19.000 0.021 0.000 0.801 127 A HN 0.637 nan 8.150 nan 0.000 0.452 128 N N -0.353 118.373 118.700 0.043 0.000 2.230 128 N HA 0.074 4.810 4.740 -0.006 0.000 0.202 128 N C 0.535 176.081 175.510 0.060 0.000 1.119 128 N CA 0.316 53.393 53.050 0.045 0.000 0.851 128 N CB 0.423 38.934 38.487 0.040 0.000 0.990 128 N HN 0.482 nan 8.380 nan 0.000 0.497 129 S N -0.059 115.687 115.700 0.076 0.000 2.641 129 S HA 0.097 4.563 4.470 -0.006 0.000 0.261 129 S C 1.556 176.181 174.600 0.043 0.000 1.257 129 S CA -0.641 57.620 58.200 0.101 0.000 0.983 129 S CB 0.955 64.278 63.200 0.206 0.000 0.990 129 S HN 0.019 nan 8.310 nan 0.000 0.572 130 V N -1.227 118.701 119.914 0.023 0.000 3.306 130 V HA 0.340 4.456 4.120 -0.006 0.000 0.264 130 V C 0.634 176.653 176.094 -0.125 0.000 1.149 130 V CA 0.284 62.600 62.300 0.027 0.000 1.143 130 V CB -1.302 30.589 31.823 0.114 0.000 0.767 130 V HN 0.621 nan 8.190 nan 0.000 0.476 131 L N 0.763 121.794 121.223 -0.319 0.000 2.379 131 L HA 0.414 4.750 4.340 -0.006 0.000 0.269 131 L C 0.585 177.286 176.870 -0.282 0.000 1.084 131 L CA -0.600 53.932 54.840 -0.514 0.000 0.802 131 L CB 0.869 42.475 42.059 -0.754 0.000 1.175 131 L HN 0.039 nan 8.230 nan 0.000 0.448 132 K N 2.395 122.629 120.400 -0.275 0.000 2.436 132 K HA 0.029 4.345 4.320 -0.006 0.000 0.275 132 K C -1.437 175.083 176.600 -0.134 0.000 0.999 132 K CA -1.127 55.058 56.287 -0.169 0.000 0.980 132 K CB 0.641 33.038 32.500 -0.171 0.000 0.919 132 K HN 0.346 nan 8.250 nan 0.000 0.484 133 P HA -0.235 nan 4.420 nan 0.000 0.219 133 P C 0.773 178.049 177.300 -0.040 0.000 1.146 133 P CA 1.349 64.424 63.100 -0.042 0.000 0.808 133 P CB 0.087 31.772 31.700 -0.026 0.000 0.779 134 E N 0.638 120.799 120.200 -0.064 0.000 2.209 134 E HA -0.143 4.203 4.350 -0.006 0.000 0.196 134 E C 0.769 177.339 176.600 -0.050 0.000 0.993 134 E CA 0.650 57.015 56.400 -0.059 0.000 0.819 134 E CB -0.865 28.785 29.700 -0.082 0.000 0.745 134 E HN 0.329 nan 8.360 nan 0.000 0.477 135 I N 2.321 122.845 120.570 -0.078 0.000 2.337 135 I HA 0.073 4.239 4.170 -0.006 0.000 0.291 135 I C 1.221 177.377 176.117 0.066 0.000 1.046 135 I CA -0.132 61.138 61.300 -0.049 0.000 1.324 135 I CB 0.947 38.845 38.000 -0.171 0.000 1.409 135 I HN -0.067 nan 8.210 nan 0.000 0.494 136 K N 5.767 126.256 120.400 0.149 0.000 2.412 136 K HA 0.275 4.591 4.320 -0.006 0.000 0.202 136 K C 0.585 177.322 176.600 0.228 0.000 1.102 136 K CA -0.203 56.197 56.287 0.188 0.000 1.027 136 K CB 1.178 33.733 32.500 0.093 0.000 0.931 136 K HN 0.496 nan 8.250 nan 0.000 0.557 137 R N 0.381 121.046 120.500 0.274 0.000 2.771 137 R HA 0.509 4.845 4.340 -0.006 0.000 0.274 137 R C -1.079 175.343 176.300 0.203 0.000 0.987 137 R CA -0.463 55.686 56.100 0.082 0.000 0.908 137 R CB 2.177 32.463 30.300 -0.023 0.000 1.213 137 R HN 0.136 nan 8.270 nan 0.000 0.468 138 G N 1.264 109.980 108.800 -0.140 0.000 2.650 138 G HA2 0.576 4.533 3.960 -0.006 0.000 0.310 138 G HA3 0.576 4.533 3.960 -0.006 0.000 0.310 138 G C -1.827 172.729 174.900 -0.575 0.000 1.270 138 G CA -0.637 44.406 45.100 -0.095 0.000 0.810 138 G HN 0.357 nan 8.290 nan 0.000 0.493 139 F N -0.607 119.442 119.950 0.165 0.000 2.631 139 F HA 0.717 5.240 4.527 -0.006 0.000 0.308 139 F C -0.266 175.633 175.800 0.166 0.000 1.097 139 F CA -0.743 57.331 58.000 0.124 0.000 0.952 139 F CB 2.918 41.993 39.000 0.124 0.000 1.307 139 F HN 0.523 nan 8.300 nan 0.000 0.450 140 E N 1.515 121.920 120.200 0.342 0.000 2.290 140 E HA 0.510 4.856 4.350 -0.006 0.000 0.274 140 E C -1.962 174.821 176.600 0.304 0.000 0.889 140 E CA -0.648 55.893 56.400 0.236 0.000 0.760 140 E CB 2.426 32.180 29.700 0.090 0.000 1.206 140 E HN 0.580 nan 8.360 nan 0.000 0.419 141 Y N -0.281 120.137 120.300 0.195 0.000 2.677 141 Y HA 0.680 5.226 4.550 -0.006 0.000 0.334 141 Y C -0.990 175.074 175.900 0.273 0.000 1.154 141 Y CA -1.157 57.061 58.100 0.197 0.000 1.070 141 Y CB 1.130 39.686 38.460 0.159 0.000 1.294 141 Y HN 0.193 nan 8.280 nan 0.000 0.475 142 S N 1.453 117.356 115.700 0.339 0.000 2.525 142 S HA 0.576 5.042 4.470 -0.006 0.000 0.290 142 S C -1.194 173.622 174.600 0.361 0.000 1.152 142 S CA -0.379 57.987 58.200 0.277 0.000 1.072 142 S CB 1.065 64.397 63.200 0.220 0.000 1.027 142 S HN 0.704 nan 8.310 nan 0.000 0.500 143 D N -0.368 120.239 120.400 0.344 0.000 3.158 143 D HA 0.556 5.192 4.640 -0.006 0.000 0.314 143 D C -1.189 175.274 176.300 0.272 0.000 1.308 143 D CA -0.168 53.985 54.000 0.254 0.000 1.001 143 D CB 1.644 42.457 40.800 0.020 0.000 1.389 143 D HN 0.545 nan 8.370 nan 0.000 0.595 144 C N 0.225 119.637 119.300 0.186 0.000 2.898 144 C HA 0.598 5.054 4.460 -0.006 0.000 0.304 144 C C -1.023 173.990 174.990 0.037 0.000 1.237 144 C CA -0.802 58.273 59.018 0.094 0.000 1.529 144 C CB 1.099 28.865 27.740 0.043 0.000 2.021 144 C HN 0.618 nan 8.230 nan 0.000 0.474 145 W N 1.290 122.369 121.300 -0.368 0.000 2.570 145 W HA 0.760 5.417 4.660 -0.005 0.000 0.337 145 W C -0.926 175.364 176.519 -0.382 0.000 1.067 145 W CA -0.373 56.720 57.345 -0.421 0.000 1.229 145 W CB 1.139 30.187 29.460 -0.687 0.000 1.355 145 W HN 0.541 nan 8.180 nan 0.000 0.555 146 V N 5.560 124.923 119.914 -0.918 0.000 2.932 146 V HA 0.220 4.337 4.120 -0.006 0.000 0.307 146 V C -1.309 174.152 176.094 -1.055 0.000 1.147 146 V CA -0.770 61.148 62.300 -0.637 0.000 0.951 146 V CB 2.058 33.678 31.823 -0.338 0.000 1.031 146 V HN 0.482 nan 8.190 nan 0.000 0.426 147 D N 4.179 124.296 120.400 -0.471 0.000 2.416 147 D HA 0.099 4.735 4.640 -0.006 0.000 0.240 147 D C 0.959 177.129 176.300 -0.217 0.000 1.250 147 D CA 0.243 54.104 54.000 -0.231 0.000 0.967 147 D CB 1.146 42.024 40.800 0.129 0.000 1.059 147 D HN 0.760 nan 8.370 nan 0.000 0.512 148 D N 3.130 123.356 120.400 -0.290 0.000 2.106 148 D HA -0.254 4.382 4.640 -0.006 0.000 0.191 148 D C 1.675 177.891 176.300 -0.140 0.000 0.997 148 D CA 1.563 55.429 54.000 -0.224 0.000 0.834 148 D CB -0.578 40.087 40.800 -0.225 0.000 0.956 148 D HN 0.321 nan 8.370 nan 0.000 0.448 149 A N 0.114 122.888 122.820 -0.076 0.000 1.969 149 A HA -0.092 4.224 4.320 -0.006 0.000 0.218 149 A C 2.308 179.884 177.584 -0.012 0.000 1.169 149 A CA 1.194 53.212 52.037 -0.030 0.000 0.635 149 A CB -0.462 18.555 19.000 0.029 0.000 0.810 149 A HN 0.175 nan 8.150 nan 0.000 0.445 150 R N -1.363 119.133 120.500 -0.006 0.000 2.200 150 R HA 0.058 4.394 4.340 -0.006 0.000 0.208 150 R C 1.860 178.150 176.300 -0.016 0.000 1.033 150 R CA 0.703 56.814 56.100 0.017 0.000 1.000 150 R CB -0.331 29.979 30.300 0.017 0.000 0.906 150 R HN 0.466 nan 8.270 nan 0.000 0.462 151 L N 0.719 121.888 121.223 -0.090 0.000 2.093 151 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 151 L C 2.006 178.765 176.870 -0.185 0.000 1.085 151 L CA 1.513 56.268 54.840 -0.141 0.000 0.755 151 L CB -0.208 41.727 42.059 -0.206 0.000 0.904 151 L HN -0.134 nan 8.230 nan 0.000 0.435 152 V N -0.486 119.321 119.914 -0.179 0.000 2.358 152 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 152 V C 2.448 178.484 176.094 -0.097 0.000 1.047 152 V CA 1.594 63.785 62.300 -0.182 0.000 1.035 152 V CB -0.755 30.977 31.823 -0.153 0.000 0.658 152 V HN 0.476 nan 8.190 nan 0.000 0.452 153 L N 0.849 122.064 121.223 -0.012 0.000 2.042 153 L HA -0.188 4.148 4.340 -0.006 0.000 0.210 153 L C 2.493 179.445 176.870 0.138 0.000 1.076 153 L CA 2.758 57.654 54.840 0.094 0.000 0.749 153 L CB -1.142 41.021 42.059 0.172 0.000 0.893 153 L HN 0.352 nan 8.230 nan 0.000 0.432 154 A N 0.104 122.991 122.820 0.111 0.000 1.902 154 A HA -0.229 4.087 4.320 -0.006 0.000 0.217 154 A C 2.002 179.651 177.584 0.109 0.000 1.181 154 A CA 1.675 53.802 52.037 0.149 0.000 0.623 154 A CB -0.677 18.419 19.000 0.160 0.000 0.818 154 A HN 0.616 nan 8.150 nan 0.000 0.443 155 N N 0.240 118.955 118.700 0.025 0.000 2.166 155 N HA -0.131 4.605 4.740 -0.006 0.000 0.186 155 N C 1.962 177.480 175.510 0.013 0.000 1.019 155 N CA 1.344 54.400 53.050 0.010 0.000 0.856 155 N CB -0.293 38.144 38.487 -0.083 0.000 0.993 155 N HN 0.489 nan 8.380 nan 0.000 0.426 156 A N 1.499 124.297 122.820 -0.037 0.000 1.930 156 A HA -0.152 4.164 4.320 -0.006 0.000 0.217 156 A C 2.140 179.814 177.584 0.149 0.000 1.175 156 A CA 1.079 53.035 52.037 -0.135 0.000 0.627 156 A CB -0.458 18.265 19.000 -0.462 0.000 0.815 156 A HN 0.316 nan 8.150 nan 0.000 0.443 157 Q N -1.738 118.247 119.800 0.308 0.000 2.124 157 Q HA -0.215 4.121 4.340 -0.006 0.000 0.202 157 Q C 2.092 178.229 176.000 0.228 0.000 0.977 157 Q CA 1.688 57.704 55.803 0.355 0.000 0.850 157 Q CB -0.284 28.619 28.738 0.275 0.000 0.901 157 Q HN 0.667 nan 8.270 nan 0.000 0.429 158 M N 0.274 119.981 119.600 0.179 0.000 2.099 158 M HA -0.130 4.347 4.480 -0.006 0.000 0.262 158 M C 1.996 178.390 176.300 0.156 0.000 1.067 158 M CA 1.278 56.683 55.300 0.175 0.000 1.124 158 M CB -0.375 32.345 32.600 0.200 0.000 1.353 158 M HN -0.025 nan 8.290 nan 0.000 0.410 159 V N -0.744 119.244 119.914 0.124 0.000 2.233 159 V HA -0.341 3.775 4.120 -0.006 0.000 0.252 159 V C 2.367 178.515 176.094 0.091 0.000 1.063 159 V CA 2.179 64.527 62.300 0.080 0.000 1.032 159 V CB -1.209 30.620 31.823 0.011 0.000 0.645 159 V HN 0.420 nan 8.190 nan 0.000 0.446 160 V N -0.165 119.840 119.914 0.151 0.000 2.407 160 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 160 V C 2.596 178.748 176.094 0.097 0.000 1.055 160 V CA 2.387 64.779 62.300 0.153 0.000 1.049 160 V CB -0.796 31.177 31.823 0.251 0.000 0.662 160 V HN 0.543 nan 8.190 nan 0.000 0.455 161 R N 0.490 121.050 120.500 0.100 0.000 2.091 161 R HA -0.162 4.174 4.340 -0.006 0.000 0.238 161 R C 1.832 178.149 176.300 0.029 0.000 1.136 161 R CA 1.358 57.497 56.100 0.065 0.000 0.959 161 R CB -0.089 30.257 30.300 0.077 0.000 0.856 161 R HN 0.290 nan 8.270 nan 0.000 0.437 162 K N -0.413 120.002 120.400 0.025 0.000 2.505 162 K HA 0.091 4.407 4.320 -0.006 0.000 0.192 162 K C 0.872 177.458 176.600 -0.024 0.000 1.025 162 K CA 0.831 57.101 56.287 -0.028 0.000 1.086 162 K CB 0.543 33.011 32.500 -0.053 0.000 0.840 162 K HN 0.570 nan 8.250 nan 0.000 0.514 163 G N 0.465 109.267 108.800 0.002 0.000 2.175 163 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.244 163 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.244 163 G C 0.574 175.474 174.900 0.000 0.000 0.982 163 G CA -0.043 45.056 45.100 0.000 0.000 0.641 163 G HN 0.564 nan 8.290 nan 0.000 0.527 164 G N -0.544 108.258 108.800 0.003 0.000 2.653 164 G HA2 0.549 4.505 3.960 -0.006 0.000 0.265 164 G HA3 0.549 4.505 3.960 -0.006 0.000 0.265 164 G C -0.255 174.644 174.900 -0.001 0.000 1.237 164 G CA -0.006 45.084 45.100 -0.016 0.000 0.946 164 G HN 0.462 nan 8.290 nan 0.000 0.522 165 E N -1.688 118.485 120.200 -0.045 0.000 2.248 165 E HA 0.511 4.857 4.350 -0.006 0.000 0.267 165 E C -1.207 175.339 176.600 -0.089 0.000 0.877 165 E CA -0.614 55.764 56.400 -0.037 0.000 0.759 165 E CB 2.802 32.452 29.700 -0.085 0.000 1.182 165 E HN 0.192 nan 8.360 nan 0.000 0.418 166 V N 3.909 123.810 119.914 -0.022 0.000 2.577 166 V HA 0.422 4.538 4.120 -0.006 0.000 0.303 166 V C -0.810 175.220 176.094 -0.106 0.000 1.042 166 V CA -0.672 61.524 62.300 -0.174 0.000 0.872 166 V CB 1.432 33.018 31.823 -0.395 0.000 0.998 166 V HN 0.537 nan 8.190 nan 0.000 0.423 167 L N 4.835 125.930 121.223 -0.214 0.000 2.376 167 L HA 0.668 5.004 4.340 -0.006 0.000 0.275 167 L C 0.377 177.135 176.870 -0.187 0.000 0.987 167 L CA -0.261 54.497 54.840 -0.136 0.000 0.828 167 L CB 2.392 44.338 42.059 -0.188 0.000 1.249 167 L HN 0.844 nan 8.230 nan 0.000 0.409 168 T N -1.059 113.431 114.554 -0.108 0.000 2.922 168 T HA 0.485 4.832 4.350 -0.006 0.000 0.281 168 T C 0.607 175.292 174.700 -0.026 0.000 1.005 168 T CA -0.709 61.329 62.100 -0.104 0.000 0.982 168 T CB 1.238 70.054 68.868 -0.087 0.000 1.158 168 T HN 0.644 nan 8.240 nan 0.000 0.566 169 R N -0.516 119.969 120.500 -0.024 0.000 3.627 169 R HA -0.124 4.212 4.340 -0.006 0.000 0.281 169 R C -0.733 175.576 176.300 0.015 0.000 1.140 169 R CA 0.850 56.952 56.100 0.004 0.000 0.761 169 R CB -2.797 27.529 30.300 0.043 0.000 1.181 169 R HN 0.781 nan 8.270 nan 0.000 0.472 170 T N 0.300 114.838 114.554 -0.026 0.000 3.008 170 T HA 0.253 4.599 4.350 -0.006 0.000 0.328 170 T C -0.345 174.331 174.700 -0.039 0.000 1.020 170 T CA -0.672 61.427 62.100 -0.001 0.000 1.043 170 T CB 1.429 70.264 68.868 -0.054 0.000 1.010 170 T HN 0.208 nan 8.240 nan 0.000 0.466 171 R N 2.526 123.023 120.500 -0.005 0.000 2.254 171 R HA 0.686 5.022 4.340 -0.006 0.000 0.318 171 R C 0.050 176.360 176.300 0.016 0.000 1.031 171 R CA -0.480 55.595 56.100 -0.042 0.000 0.905 171 R CB 0.541 30.815 30.300 -0.043 0.000 1.050 171 R HN 0.682 nan 8.270 nan 0.000 0.456 172 A N 2.991 125.798 122.820 -0.023 0.000 2.450 172 A HA 0.180 4.496 4.320 -0.006 0.000 0.255 172 A C 0.927 178.627 177.584 0.194 0.000 1.096 172 A CA -0.077 52.006 52.037 0.077 0.000 0.778 172 A CB 0.589 19.555 19.000 -0.056 0.000 1.031 172 A HN 0.953 nan 8.150 nan 0.000 0.494 173 T N -1.418 113.248 114.554 0.187 0.000 2.969 173 T HA 0.375 4.722 4.350 -0.006 0.000 0.250 173 T C 0.523 175.268 174.700 0.076 0.000 1.021 173 T CA 0.634 62.814 62.100 0.134 0.000 1.003 173 T CB -0.342 68.573 68.868 0.078 0.000 1.040 173 T HN 1.622 nan 8.240 nan 0.000 0.492 174 S N -0.048 115.716 115.700 0.106 0.000 2.567 174 S HA 0.773 5.239 4.470 -0.006 0.000 0.270 174 S C -1.700 172.963 174.600 0.105 0.000 1.152 174 S CA -0.621 57.578 58.200 -0.002 0.000 0.835 174 S CB 1.515 64.688 63.200 -0.045 0.000 1.115 174 S HN 0.979 nan 8.310 nan 0.000 0.459 175 A N 1.951 124.799 122.820 0.046 0.000 2.408 175 A HA 0.916 5.232 4.320 -0.006 0.000 0.295 175 A C -0.439 177.320 177.584 0.291 0.000 1.040 175 A CA -0.949 51.196 52.037 0.179 0.000 0.707 175 A CB 1.210 20.253 19.000 0.072 0.000 1.235 175 A HN 1.220 nan 8.150 nan 0.000 0.418 176 R N 1.715 122.460 120.500 0.408 0.000 2.740 176 R HA 0.676 5.012 4.340 -0.006 0.000 0.273 176 R C -1.299 175.083 176.300 0.135 0.000 0.998 176 R CA -0.936 55.326 56.100 0.270 0.000 0.900 176 R CB 1.636 32.008 30.300 0.119 0.000 1.223 176 R HN 0.602 nan 8.270 nan 0.000 0.466 177 R N 1.591 121.982 120.500 -0.181 0.000 2.221 177 R HA 0.231 4.567 4.340 -0.006 0.000 0.327 177 R C -0.777 175.404 176.300 -0.199 0.000 1.033 177 R CA -0.372 55.462 56.100 -0.443 0.000 0.887 177 R CB 1.358 31.271 30.300 -0.645 0.000 1.057 177 R HN 0.622 nan 8.270 nan 0.000 0.455 178 E N 2.311 122.427 120.200 -0.140 0.000 2.246 178 E HA 0.169 4.515 4.350 -0.006 0.000 0.266 178 E C -0.620 175.933 176.600 -0.078 0.000 0.880 178 E CA -0.717 55.635 56.400 -0.079 0.000 0.762 178 E CB 1.822 31.507 29.700 -0.025 0.000 1.180 178 E HN 0.561 nan 8.360 nan 0.000 0.416 179 N N 1.837 120.493 118.700 -0.073 0.000 2.747 179 N HA -0.265 4.471 4.740 -0.006 0.000 0.249 179 N C 0.651 176.120 175.510 -0.068 0.000 1.107 179 N CA 0.498 53.515 53.050 -0.055 0.000 0.707 179 N CB -0.699 37.770 38.487 -0.029 0.000 1.054 179 N HN 0.972 nan 8.380 nan 0.000 0.555 180 G N -1.613 107.119 108.800 -0.113 0.000 2.175 180 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.244 180 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.244 180 G C -0.062 174.754 174.900 -0.140 0.000 0.982 180 G CA 0.465 45.492 45.100 -0.121 0.000 0.641 180 G HN 0.338 nan 8.290 nan 0.000 0.527 181 L N -1.231 119.908 121.223 -0.139 0.000 2.323 181 L HA 0.718 5.054 4.340 -0.006 0.000 0.265 181 L C 0.001 176.782 176.870 -0.148 0.000 1.012 181 L CA -1.468 53.321 54.840 -0.085 0.000 0.820 181 L CB 1.345 43.418 42.059 0.024 0.000 1.334 181 L HN 0.145 nan 8.230 nan 0.000 0.427 182 W N 2.083 123.401 121.300 0.030 0.000 2.272 182 W HA 0.383 5.039 4.660 -0.006 0.000 0.318 182 W C -0.372 176.187 176.519 0.065 0.000 1.255 182 W CA -0.434 56.935 57.345 0.039 0.000 1.200 182 W CB 0.794 30.278 29.460 0.040 0.000 1.170 182 W HN 0.015 nan 8.180 nan 0.000 0.549 183 I N 4.549 125.319 120.570 0.333 0.000 2.330 183 I HA 0.255 4.421 4.170 -0.006 0.000 0.289 183 I C -0.336 175.947 176.117 0.278 0.000 1.001 183 I CA -1.352 60.098 61.300 0.250 0.000 1.193 183 I CB 0.565 38.656 38.000 0.152 0.000 1.345 183 I HN 0.017 nan 8.210 nan 0.000 0.461 184 V N 6.833 126.918 119.914 0.285 0.000 2.448 184 V HA 0.407 4.524 4.120 -0.006 0.000 0.295 184 V C 0.134 176.394 176.094 0.275 0.000 1.025 184 V CA -0.733 61.733 62.300 0.276 0.000 0.859 184 V CB 2.036 34.026 31.823 0.277 0.000 0.988 184 V HN 0.652 nan 8.190 nan 0.000 0.431 185 E N 2.604 122.924 120.200 0.199 0.000 2.202 185 E HA 0.846 5.192 4.350 -0.006 0.000 0.272 185 E C -0.450 176.260 176.600 0.183 0.000 0.951 185 E CA -0.535 55.944 56.400 0.131 0.000 0.813 185 E CB 2.361 32.105 29.700 0.073 0.000 1.151 185 E HN 0.863 nan 8.360 nan 0.000 0.398 186 A N 2.393 125.319 122.820 0.177 0.000 2.609 186 A HA 0.599 4.915 4.320 -0.006 0.000 0.291 186 A C -1.469 176.264 177.584 0.248 0.000 1.096 186 A CA -0.648 51.528 52.037 0.232 0.000 0.684 186 A CB 1.994 21.207 19.000 0.355 0.000 1.282 186 A HN 0.634 nan 8.150 nan 0.000 0.412 187 E N 0.678 121.010 120.200 0.220 0.000 2.308 187 E HA 0.272 4.618 4.350 -0.006 0.000 0.275 187 E C -1.507 175.217 176.600 0.207 0.000 0.890 187 E CA -0.614 55.899 56.400 0.188 0.000 0.754 187 E CB 1.653 31.402 29.700 0.083 0.000 1.207 187 E HN 0.713 nan 8.360 nan 0.000 0.426 188 D N 4.621 125.167 120.400 0.242 0.000 2.450 188 D HA 0.011 4.647 4.640 -0.006 0.000 0.247 188 D C 1.425 177.780 176.300 0.092 0.000 1.162 188 D CA 0.031 54.145 54.000 0.191 0.000 0.879 188 D CB 0.723 41.636 40.800 0.187 0.000 1.163 188 D HN 0.607 nan 8.370 nan 0.000 0.472 189 I N 0.949 121.560 120.570 0.067 0.000 2.830 189 I HA -0.097 4.069 4.170 -0.006 0.000 0.263 189 I C 0.734 176.873 176.117 0.036 0.000 1.230 189 I CA 0.547 61.870 61.300 0.039 0.000 1.480 189 I CB 0.096 38.107 38.000 0.018 0.000 1.095 189 I HN 0.125 nan 8.210 nan 0.000 0.455 190 D N 1.550 121.976 120.400 0.043 0.000 2.468 190 D HA -0.066 4.570 4.640 -0.006 0.000 0.243 190 D C 2.280 178.596 176.300 0.027 0.000 0.994 190 D CA 2.099 56.121 54.000 0.035 0.000 0.932 190 D CB -0.185 40.639 40.800 0.040 0.000 1.078 190 D HN 0.474 nan 8.370 nan 0.000 0.473 191 T N -2.419 112.152 114.554 0.028 0.000 3.081 191 T HA 0.306 4.652 4.350 -0.006 0.000 0.250 191 T C 1.693 176.390 174.700 -0.006 0.000 1.100 191 T CA 0.850 62.956 62.100 0.009 0.000 1.038 191 T CB 0.400 69.271 68.868 0.005 0.000 0.962 191 T HN 0.235 nan 8.240 nan 0.000 0.516 192 G N 1.984 110.786 108.800 0.003 0.000 2.205 192 G HA2 -0.370 3.586 3.960 -0.006 0.000 0.269 192 G HA3 -0.370 3.586 3.960 -0.006 0.000 0.269 192 G C 0.072 174.941 174.900 -0.052 0.000 0.977 192 G CA 0.581 45.674 45.100 -0.012 0.000 0.652 192 G HN 0.907 nan 8.290 nan 0.000 0.539 193 K N 0.816 121.166 120.400 -0.083 0.000 2.491 193 K HA 0.200 4.516 4.320 -0.006 0.000 0.279 193 K C 0.463 176.868 176.600 -0.326 0.000 1.026 193 K CA 0.442 56.593 56.287 -0.226 0.000 1.070 193 K CB 0.139 32.460 32.500 -0.299 0.000 0.887 193 K HN 0.333 nan 8.250 nan 0.000 0.481 194 K N 3.215 123.405 120.400 -0.350 0.000 2.118 194 K HA 0.265 4.581 4.320 -0.006 0.000 0.267 194 K C -1.151 175.138 176.600 -0.518 0.000 0.991 194 K CA -0.486 55.631 56.287 -0.283 0.000 0.916 194 K CB 0.891 33.292 32.500 -0.165 0.000 1.041 194 K HN 0.370 nan 8.250 nan 0.000 0.455 195 Y N -0.569 119.569 120.300 -0.271 0.000 2.545 195 Y HA 0.459 5.005 4.550 -0.006 0.000 0.348 195 Y C -0.117 175.397 175.900 -0.643 0.000 1.002 195 Y CA -0.879 56.865 58.100 -0.592 0.000 1.039 195 Y CB 2.612 40.498 38.460 -0.957 0.000 1.271 195 Y HN 0.452 nan 8.280 nan 0.000 0.467 196 S N 2.405 117.719 115.700 -0.644 0.000 2.614 196 S HA 0.591 5.057 4.470 -0.006 0.000 0.275 196 S C -1.841 172.478 174.600 -0.468 0.000 1.161 196 S CA -0.564 57.399 58.200 -0.395 0.000 0.969 196 S CB 0.617 63.715 63.200 -0.169 0.000 1.059 196 S HN 0.626 nan 8.310 nan 0.000 0.482 197 W N 2.335 123.686 121.300 0.086 0.000 2.882 197 W HA 0.485 5.142 4.660 -0.006 0.000 0.345 197 W C -0.270 176.300 176.519 0.084 0.000 1.125 197 W CA -0.781 56.608 57.345 0.073 0.000 1.167 197 W CB 1.596 31.085 29.460 0.048 0.000 1.431 197 W HN 0.522 nan 8.180 nan 0.000 0.543 198 Q N 0.798 120.797 119.800 0.331 0.000 2.245 198 Q HA 0.701 5.037 4.340 -0.006 0.000 0.256 198 Q C -0.569 175.577 176.000 0.244 0.000 0.942 198 Q CA -0.392 55.560 55.803 0.248 0.000 0.896 198 Q CB 2.259 31.099 28.738 0.171 0.000 1.272 198 Q HN 0.449 nan 8.270 nan 0.000 0.442 199 A N 1.516 124.489 122.820 0.255 0.000 2.539 199 A HA 0.449 4.765 4.320 -0.006 0.000 0.296 199 A C -0.243 177.509 177.584 0.281 0.000 1.073 199 A CA -0.685 51.491 52.037 0.231 0.000 0.700 199 A CB 1.370 20.477 19.000 0.179 0.000 1.296 199 A HN 0.854 nan 8.150 nan 0.000 0.405 200 R N 0.220 120.872 120.500 0.253 0.000 2.240 200 R HA 0.260 4.596 4.340 -0.006 0.000 0.203 200 R C 0.772 177.253 176.300 0.301 0.000 1.011 200 R CA 0.954 57.189 56.100 0.224 0.000 1.007 200 R CB 0.402 30.812 30.300 0.184 0.000 0.911 200 R HN 0.855 nan 8.270 nan 0.000 0.468 201 G N 0.185 109.223 108.800 0.395 0.000 2.703 201 G HA2 0.470 4.426 3.960 -0.006 0.000 0.294 201 G HA3 0.470 4.426 3.960 -0.006 0.000 0.294 201 G C -2.338 172.593 174.900 0.052 0.000 1.451 201 G CA -0.609 44.694 45.100 0.339 0.000 0.869 201 G HN -0.040 nan 8.290 nan 0.000 0.516 202 L N 1.229 122.329 121.223 -0.206 0.000 2.410 202 L HA 0.818 5.154 4.340 -0.006 0.000 0.270 202 L C -0.999 175.669 176.870 -0.338 0.000 0.983 202 L CA -0.849 53.667 54.840 -0.540 0.000 0.822 202 L CB 2.285 43.502 42.059 -1.405 0.000 1.285 202 L HN 0.416 nan 8.230 nan 0.000 0.409 203 V N 4.193 123.928 119.914 -0.298 0.000 2.448 203 V HA 0.467 4.583 4.120 -0.006 0.000 0.295 203 V C -0.432 175.485 176.094 -0.295 0.000 1.025 203 V CA -0.685 61.476 62.300 -0.231 0.000 0.859 203 V CB 1.667 33.386 31.823 -0.172 0.000 0.988 203 V HN 0.785 nan 8.190 nan 0.000 0.431 204 N N 4.194 122.735 118.700 -0.265 0.000 2.678 204 N HA 0.403 5.139 4.740 -0.006 0.000 0.231 204 N C -0.006 175.361 175.510 -0.238 0.000 1.038 204 N CA -0.258 52.608 53.050 -0.307 0.000 0.932 204 N CB 1.299 39.617 38.487 -0.283 0.000 1.176 204 N HN 0.759 nan 8.380 nan 0.000 0.511 205 A N 2.573 125.244 122.820 -0.249 0.000 3.213 205 A HA 0.196 4.512 4.320 -0.006 0.000 0.308 205 A C 0.971 178.456 177.584 -0.165 0.000 1.177 205 A CA -0.455 51.467 52.037 -0.191 0.000 1.010 205 A CB -0.744 18.152 19.000 -0.173 0.000 1.092 205 A HN 0.565 nan 8.150 nan 0.000 0.583 206 T N -3.484 110.985 114.554 -0.141 0.000 3.163 206 T HA 0.451 4.797 4.350 -0.006 0.000 0.252 206 T C 1.324 176.118 174.700 0.158 0.000 1.056 206 T CA 0.837 62.913 62.100 -0.040 0.000 0.947 206 T CB -0.225 68.599 68.868 -0.074 0.000 1.016 206 T HN 1.740 nan 8.240 nan 0.000 0.554 207 G N 2.608 111.433 108.800 0.041 0.000 2.565 207 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.295 207 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.295 207 G C -1.630 173.285 174.900 0.024 0.000 1.165 207 G CA 0.068 45.199 45.100 0.052 0.000 0.977 207 G HN 0.395 nan 8.290 nan 0.000 0.546 208 P HA -0.001 nan 4.420 nan 0.000 0.221 208 P C 1.228 178.353 177.300 -0.291 0.000 1.145 208 P CA 1.823 64.741 63.100 -0.304 0.000 0.795 208 P CB -0.056 31.202 31.700 -0.737 0.000 0.775 209 W N -1.324 119.985 121.300 0.015 0.000 3.290 209 W HA 0.170 4.826 4.660 -0.007 0.000 0.287 209 W C 1.764 178.336 176.519 0.088 0.000 1.288 209 W CA -0.106 57.273 57.345 0.056 0.000 1.725 209 W CB -0.451 29.033 29.460 0.040 0.000 1.103 209 W HN -0.155 nan 8.180 nan 0.000 0.670 210 V N 1.611 121.641 119.914 0.193 0.000 2.287 210 V HA -0.321 3.795 4.120 -0.006 0.000 0.248 210 V C 2.418 178.731 176.094 0.366 0.000 1.053 210 V CA 2.479 64.864 62.300 0.141 0.000 1.027 210 V CB -0.214 31.506 31.823 -0.171 0.000 0.646 210 V HN 0.077 nan 8.190 nan 0.000 0.447 211 K N -0.879 119.732 120.400 0.352 0.000 2.062 211 K HA -0.210 4.106 4.320 -0.006 0.000 0.205 211 K C 2.354 179.175 176.600 0.370 0.000 1.051 211 K CA 1.714 58.249 56.287 0.414 0.000 0.941 211 K CB -0.372 32.294 32.500 0.277 0.000 0.719 211 K HN 0.592 nan 8.250 nan 0.000 0.440 212 Q N -0.181 119.798 119.800 0.298 0.000 2.152 212 Q HA -0.220 4.117 4.340 -0.006 0.000 0.206 212 Q C 1.886 178.058 176.000 0.287 0.000 0.985 212 Q CA 1.674 57.645 55.803 0.279 0.000 0.863 212 Q CB -0.141 28.782 28.738 0.307 0.000 0.904 212 Q HN 0.377 nan 8.270 nan 0.000 0.422 213 F N -0.130 119.930 119.950 0.184 0.000 2.186 213 F HA -0.155 4.368 4.527 -0.006 0.000 0.299 213 F C 1.596 177.415 175.800 0.032 0.000 1.090 213 F CA 0.943 58.977 58.000 0.057 0.000 1.307 213 F CB -0.303 38.673 39.000 -0.040 0.000 1.019 213 F HN 0.033 nan 8.300 nan 0.000 0.489 214 F N 0.898 120.913 119.950 0.108 0.000 2.095 214 F HA -0.265 4.258 4.527 -0.007 0.000 0.298 214 F C 2.404 178.196 175.800 -0.014 0.000 1.104 214 F CA 2.027 60.056 58.000 0.048 0.000 1.232 214 F CB -0.712 38.377 39.000 0.149 0.000 0.987 214 F HN -0.056 nan 8.300 nan 0.000 0.475 215 D N -0.363 120.184 120.400 0.245 0.000 2.103 215 D HA -0.119 4.517 4.640 -0.006 0.000 0.199 215 D C 1.698 178.081 176.300 0.138 0.000 0.978 215 D CA 1.478 55.593 54.000 0.192 0.000 0.829 215 D CB -0.318 40.584 40.800 0.171 0.000 0.981 215 D HN 0.265 nan 8.370 nan 0.000 0.464 216 D N -0.952 119.453 120.400 0.009 0.000 2.379 216 D HA 0.077 4.713 4.640 -0.006 0.000 0.218 216 D C 2.006 178.103 176.300 -0.338 0.000 1.006 216 D CA 0.643 54.614 54.000 -0.048 0.000 0.893 216 D CB -0.105 40.711 40.800 0.027 0.000 1.019 216 D HN 0.205 nan 8.370 nan 0.000 0.503 217 G N -0.154 108.277 108.800 -0.614 0.000 2.459 217 G HA2 -0.011 3.945 3.960 -0.006 0.000 0.213 217 G HA3 -0.011 3.945 3.960 -0.006 0.000 0.213 217 G C 1.417 175.810 174.900 -0.845 0.000 1.155 217 G CA 0.137 44.627 45.100 -1.017 0.000 0.811 217 G HN 0.119 nan 8.290 nan 0.000 0.534 218 M N -0.819 118.372 119.600 -0.682 0.000 2.296 218 M HA 0.231 4.708 4.480 -0.006 0.000 0.291 218 M C 0.045 176.259 176.300 -0.142 0.000 1.013 218 M CA -0.206 54.882 55.300 -0.354 0.000 1.089 218 M CB 0.693 33.151 32.600 -0.237 0.000 1.677 218 M HN 0.154 nan 8.290 nan 0.000 0.584 219 H N 1.231 120.293 119.070 -0.013 0.000 2.626 219 H HA -0.105 4.447 4.556 -0.006 0.000 0.317 219 H C -0.875 174.515 175.328 0.104 0.000 1.140 219 H CA 0.735 56.811 56.048 0.045 0.000 1.134 219 H CB -2.212 27.566 29.762 0.026 0.000 1.486 219 H HN 0.352 nan 8.280 nan 0.000 0.417 220 L N 0.915 122.306 121.223 0.280 0.000 2.354 220 L HA 0.466 4.802 4.340 -0.006 0.000 0.264 220 L C -1.881 175.189 176.870 0.333 0.000 1.008 220 L CA -1.904 53.130 54.840 0.324 0.000 0.819 220 L CB 2.584 44.898 42.059 0.426 0.000 1.339 220 L HN -0.097 nan 8.230 nan 0.000 0.420 221 P HA 0.054 nan 4.420 nan 0.000 0.282 221 P C -0.511 176.638 177.300 -0.250 0.000 1.262 221 P CA -0.166 62.944 63.100 0.017 0.000 0.773 221 P CB 1.470 33.165 31.700 -0.008 0.000 0.879 222 S N 4.322 119.744 115.700 -0.464 0.000 2.549 222 S HA 0.138 4.604 4.470 -0.006 0.000 0.283 222 S C -0.836 173.404 174.600 -0.600 0.000 1.320 222 S CA -1.158 56.464 58.200 -0.964 0.000 1.058 222 S CB -0.121 62.812 63.200 -0.445 0.000 0.882 222 S HN 0.347 nan 8.310 nan 0.000 0.498 223 P HA 0.023 nan 4.420 nan 0.000 0.221 223 P C -0.669 175.977 177.300 -1.091 0.000 1.150 223 P CA 1.152 63.795 63.100 -0.762 0.000 0.800 223 P CB 0.015 31.287 31.700 -0.714 0.000 0.787 224 Y N -1.287 118.655 120.300 -0.596 0.000 2.581 224 Y HA 0.599 5.145 4.550 -0.006 0.000 0.345 224 Y C 1.123 176.885 175.900 -0.230 0.000 1.036 224 Y CA -1.160 56.636 58.100 -0.507 0.000 1.042 224 Y CB 0.972 38.939 38.460 -0.821 0.000 1.289 224 Y HN -0.203 nan 8.280 nan 0.000 0.471 225 G N 0.723 109.545 108.800 0.038 0.000 2.599 225 G HA2 0.484 4.441 3.960 -0.006 0.000 0.264 225 G HA3 0.484 4.441 3.960 -0.006 0.000 0.264 225 G C -1.494 173.494 174.900 0.147 0.000 1.200 225 G CA -0.244 44.903 45.100 0.079 0.000 0.896 225 G HN 0.485 nan 8.290 nan 0.000 0.536 226 I N -0.646 120.005 120.570 0.136 0.000 2.545 226 I HA 0.464 4.630 4.170 -0.006 0.000 0.292 226 I C -0.556 175.599 176.117 0.064 0.000 1.040 226 I CA -1.009 60.374 61.300 0.138 0.000 1.068 226 I CB 2.006 40.104 38.000 0.162 0.000 1.251 226 I HN 0.225 nan 8.210 nan 0.000 0.424 227 R N 7.942 128.467 120.500 0.041 0.000 2.346 227 R HA 0.414 4.750 4.340 -0.006 0.000 0.309 227 R C -1.198 175.104 176.300 0.004 0.000 1.119 227 R CA -0.616 55.493 56.100 0.014 0.000 1.112 227 R CB 0.449 30.747 30.300 -0.002 0.000 1.132 227 R HN 0.595 nan 8.270 nan 0.000 0.538 228 L N 4.810 126.039 121.223 0.011 0.000 2.485 228 L HA 0.183 4.519 4.340 -0.006 0.000 0.279 228 L C 0.191 177.071 176.870 0.016 0.000 1.124 228 L CA 0.188 55.029 54.840 0.002 0.000 0.888 228 L CB 0.205 42.296 42.059 0.054 0.000 1.217 228 L HN 0.209 nan 8.230 nan 0.000 0.464 229 I N 4.483 125.034 120.570 -0.032 0.000 2.354 229 I HA 0.217 4.383 4.170 -0.006 0.000 0.286 229 I C 0.333 176.400 176.117 -0.083 0.000 1.007 229 I CA -0.547 60.732 61.300 -0.036 0.000 1.167 229 I CB 1.409 39.384 38.000 -0.042 0.000 1.320 229 I HN 0.555 nan 8.210 nan 0.000 0.458 230 K N 4.647 124.992 120.400 -0.091 0.000 2.326 230 K HA 0.540 4.856 4.320 -0.006 0.000 0.275 230 K C 0.025 176.540 176.600 -0.142 0.000 1.018 230 K CA -0.154 56.029 56.287 -0.173 0.000 0.962 230 K CB 0.981 33.384 32.500 -0.162 0.000 0.953 230 K HN 0.841 nan 8.250 nan 0.000 0.475 231 G N 1.482 110.190 108.800 -0.152 0.000 2.638 231 G HA2 0.478 4.434 3.960 -0.006 0.000 0.302 231 G HA3 0.478 4.434 3.960 -0.006 0.000 0.302 231 G C -1.419 173.353 174.900 -0.213 0.000 1.365 231 G CA -0.618 44.376 45.100 -0.176 0.000 0.987 231 G HN 0.567 nan 8.290 nan 0.000 0.495 232 S N -0.299 115.213 115.700 -0.314 0.000 2.634 232 S HA 0.781 5.247 4.470 -0.006 0.000 0.296 232 S C -1.139 173.097 174.600 -0.608 0.000 1.104 232 S CA -0.625 57.361 58.200 -0.358 0.000 0.920 232 S CB 1.667 64.697 63.200 -0.283 0.000 1.111 232 S HN 0.701 nan 8.310 nan 0.000 0.493 233 H N 0.103 118.758 119.070 -0.692 0.000 2.821 233 H HA 0.678 5.230 4.556 -0.006 0.000 0.373 233 H C -0.457 174.495 175.328 -0.627 0.000 1.165 233 H CA -0.763 54.847 56.048 -0.729 0.000 1.154 233 H CB 1.168 30.176 29.762 -1.256 0.000 1.765 233 H HN 0.609 nan 8.280 nan 0.000 0.549 234 I N -0.865 119.541 120.570 -0.273 0.000 2.693 234 I HA 0.796 4.962 4.170 -0.006 0.000 0.303 234 I C -1.148 174.888 176.117 -0.135 0.000 1.025 234 I CA -1.209 59.958 61.300 -0.222 0.000 1.086 234 I CB 2.072 39.979 38.000 -0.155 0.000 1.268 234 I HN 0.209 nan 8.210 nan 0.000 0.440 235 V N 4.644 124.522 119.914 -0.061 0.000 2.604 235 V HA 0.691 4.808 4.120 -0.006 0.000 0.305 235 V C -0.054 176.076 176.094 0.060 0.000 1.043 235 V CA -0.539 61.794 62.300 0.054 0.000 0.888 235 V CB 1.832 33.770 31.823 0.193 0.000 0.995 235 V HN 0.741 nan 8.190 nan 0.000 0.429 236 V N 2.361 122.330 119.914 0.092 0.000 3.078 236 V HA 0.766 4.882 4.120 -0.006 0.000 0.311 236 V C -2.920 173.308 176.094 0.222 0.000 1.138 236 V CA -3.069 59.280 62.300 0.081 0.000 1.007 236 V CB 2.009 33.789 31.823 -0.070 0.000 1.045 236 V HN 0.642 nan 8.190 nan 0.000 0.432 237 P HA 0.103 nan 4.420 nan 0.000 0.264 237 P C -0.343 176.972 177.300 0.024 0.000 1.179 237 P CA 0.012 63.192 63.100 0.133 0.000 0.763 237 P CB 0.151 31.877 31.700 0.044 0.000 0.806 238 R N 1.979 122.458 120.500 -0.034 0.000 2.537 238 R HA 0.017 4.353 4.340 -0.006 0.000 0.281 238 R C 0.874 177.088 176.300 -0.144 0.000 0.988 238 R CA -0.244 55.803 56.100 -0.088 0.000 1.077 238 R CB -0.320 29.921 30.300 -0.098 0.000 0.932 238 R HN 0.354 nan 8.270 nan 0.000 0.409 239 V N -0.312 119.443 119.914 -0.265 0.000 2.871 239 V HA 0.016 4.132 4.120 -0.006 0.000 0.256 239 V C 0.283 176.303 176.094 -0.125 0.000 1.082 239 V CA 1.210 63.367 62.300 -0.238 0.000 1.105 239 V CB -1.594 30.029 31.823 -0.334 0.000 0.713 239 V HN 1.074 nan 8.190 nan 0.000 0.473 240 H N -3.941 115.148 119.070 0.032 0.000 2.948 240 H HA 0.545 5.097 4.556 -0.007 0.000 0.315 240 H C 0.001 175.370 175.328 0.068 0.000 1.360 240 H CA -0.105 55.986 56.048 0.071 0.000 1.125 240 H CB 0.792 30.629 29.762 0.124 0.000 1.844 240 H HN -0.231 nan 8.280 nan 0.000 0.529 241 T N 0.532 115.271 114.554 0.309 0.000 3.144 241 T HA 0.108 4.455 4.350 -0.006 0.000 0.249 241 T C 0.078 174.921 174.700 0.239 0.000 1.089 241 T CA 0.056 62.274 62.100 0.197 0.000 0.989 241 T CB -0.264 68.672 68.868 0.114 0.000 0.992 241 T HN 0.410 nan 8.240 nan 0.000 0.540 242 Q N 1.246 121.301 119.800 0.426 0.000 2.299 242 Q HA 0.228 4.564 4.340 -0.006 0.000 0.246 242 Q C 1.218 177.366 176.000 0.247 0.000 0.935 242 Q CA -0.304 55.648 55.803 0.249 0.000 0.887 242 Q CB 0.949 29.735 28.738 0.080 0.000 1.223 242 Q HN 0.382 nan 8.270 nan 0.000 0.439 243 K N 0.504 120.981 120.400 0.128 0.000 2.365 243 K HA -0.033 4.284 4.320 -0.006 0.000 0.197 243 K C 0.268 176.903 176.600 0.059 0.000 1.042 243 K CA 0.294 56.633 56.287 0.085 0.000 0.987 243 K CB 0.262 32.788 32.500 0.043 0.000 0.779 243 K HN 0.461 nan 8.250 nan 0.000 0.484 244 Q N 1.614 121.441 119.800 0.045 0.000 2.340 244 Q HA 0.381 4.717 4.340 -0.006 0.000 0.249 244 Q C -0.314 175.668 176.000 -0.030 0.000 0.957 244 Q CA -0.257 55.496 55.803 -0.083 0.000 0.882 244 Q CB 0.928 29.549 28.738 -0.195 0.000 1.235 244 Q HN 0.190 nan 8.270 nan 0.000 0.439 245 A N 2.094 124.740 122.820 -0.289 0.000 2.286 245 A HA 0.568 4.884 4.320 -0.006 0.000 0.286 245 A C -1.113 176.457 177.584 -0.023 0.000 1.097 245 A CA -0.457 51.495 52.037 -0.142 0.000 0.821 245 A CB 0.396 19.035 19.000 -0.602 0.000 1.076 245 A HN 0.632 nan 8.150 nan 0.000 0.490 246 Y N -0.421 120.030 120.300 0.253 0.000 2.429 246 Y HA 0.564 5.110 4.550 -0.007 0.000 0.342 246 Y C 0.022 176.155 175.900 0.387 0.000 1.004 246 Y CA -0.481 57.808 58.100 0.314 0.000 1.075 246 Y CB 1.928 40.619 38.460 0.386 0.000 1.214 246 Y HN 0.617 nan 8.280 nan 0.000 0.455 247 I N 4.703 125.545 120.570 0.453 0.000 2.382 247 I HA 0.456 4.623 4.170 -0.006 0.000 0.286 247 I C -1.701 174.469 176.117 0.089 0.000 1.002 247 I CA -0.548 60.914 61.300 0.270 0.000 1.135 247 I CB 0.458 38.646 38.000 0.313 0.000 1.288 247 I HN 0.478 nan 8.210 nan 0.000 0.448 248 L N 7.395 128.574 121.223 -0.073 0.000 2.282 248 L HA 0.446 4.783 4.340 -0.006 0.000 0.288 248 L C -0.273 176.506 176.870 -0.151 0.000 1.033 248 L CA -0.667 54.023 54.840 -0.250 0.000 0.807 248 L CB 1.470 43.275 42.059 -0.424 0.000 1.209 248 L HN 0.567 nan 8.230 nan 0.000 0.423 249 Q N 3.207 122.978 119.800 -0.048 0.000 2.307 249 Q HA 0.213 4.549 4.340 -0.006 0.000 0.259 249 Q C -0.560 175.452 176.000 0.020 0.000 0.998 249 Q CA -0.011 55.778 55.803 -0.023 0.000 0.923 249 Q CB 1.201 29.929 28.738 -0.017 0.000 1.196 249 Q HN 0.544 nan 8.270 nan 0.000 0.416 250 N N 0.993 119.678 118.700 -0.025 0.000 2.434 250 N HA 0.025 4.761 4.740 -0.006 0.000 0.266 250 N C 0.568 176.065 175.510 -0.022 0.000 1.223 250 N CA -0.524 52.513 53.050 -0.023 0.000 0.972 250 N CB 0.873 39.317 38.487 -0.071 0.000 1.207 250 N HN 0.492 nan 8.380 nan 0.000 0.525 251 E N 0.271 120.467 120.200 -0.006 0.000 2.347 251 E HA -0.137 4.209 4.350 -0.006 0.000 0.196 251 E C 0.294 176.904 176.600 0.017 0.000 1.008 251 E CA 0.785 57.195 56.400 0.018 0.000 0.852 251 E CB -0.091 29.636 29.700 0.045 0.000 0.783 251 E HN 0.617 nan 8.360 nan 0.000 0.505 252 D N 0.182 120.603 120.400 0.036 0.000 2.340 252 D HA -0.055 4.581 4.640 -0.006 0.000 0.220 252 D C 0.462 176.778 176.300 0.026 0.000 1.039 252 D CA 0.083 54.114 54.000 0.052 0.000 0.866 252 D CB 0.085 40.954 40.800 0.115 0.000 0.913 252 D HN -0.048 nan 8.370 nan 0.000 0.523 253 K N -1.047 119.349 120.400 -0.006 0.000 3.548 253 K HA -0.170 4.146 4.320 -0.006 0.000 0.296 253 K C 0.184 176.772 176.600 -0.020 0.000 1.324 253 K CA 0.524 56.791 56.287 -0.034 0.000 0.976 253 K CB -1.325 31.149 32.500 -0.042 0.000 1.294 253 K HN 0.319 nan 8.250 nan 0.000 0.464 254 R N 0.808 121.318 120.500 0.017 0.000 2.637 254 R HA 0.411 4.747 4.340 -0.006 0.000 0.269 254 R C 0.585 176.862 176.300 -0.039 0.000 1.089 254 R CA -0.353 55.758 56.100 0.018 0.000 1.177 254 R CB 0.293 30.647 30.300 0.091 0.000 1.091 254 R HN 0.142 nan 8.270 nan 0.000 0.540 255 I N -2.298 118.212 120.570 -0.101 0.000 2.562 255 I HA 0.511 4.677 4.170 -0.006 0.000 0.301 255 I C -0.613 175.334 176.117 -0.284 0.000 1.003 255 I CA -0.797 60.375 61.300 -0.213 0.000 1.127 255 I CB 1.930 39.747 38.000 -0.305 0.000 1.304 255 I HN 0.096 nan 8.210 nan 0.000 0.446 256 V N 4.984 124.723 119.914 -0.292 0.000 2.656 256 V HA 0.509 4.625 4.120 -0.006 0.000 0.307 256 V C -0.654 175.308 176.094 -0.220 0.000 1.051 256 V CA -0.345 61.824 62.300 -0.219 0.000 0.893 256 V CB 1.621 33.408 31.823 -0.060 0.000 0.999 256 V HN 0.580 nan 8.190 nan 0.000 0.426 257 F N 2.878 122.903 119.950 0.125 0.000 2.399 257 F HA 0.684 5.207 4.527 -0.006 0.000 0.328 257 F C 0.222 176.134 175.800 0.186 0.000 1.084 257 F CA -0.790 57.328 58.000 0.196 0.000 1.053 257 F CB 1.692 40.828 39.000 0.227 0.000 1.209 257 F HN 0.124 nan 8.300 nan 0.000 0.502 258 V N 4.335 124.520 119.914 0.451 0.000 2.419 258 V HA 0.405 4.521 4.120 -0.006 0.000 0.287 258 V C -0.429 175.847 176.094 0.303 0.000 1.017 258 V CA -0.566 61.915 62.300 0.302 0.000 0.844 258 V CB 1.186 33.162 31.823 0.254 0.000 1.011 258 V HN 0.527 nan 8.190 nan 0.000 0.429 259 I N 6.950 127.654 120.570 0.224 0.000 2.406 259 I HA 0.452 4.618 4.170 -0.006 0.000 0.290 259 I C -2.427 173.782 176.117 0.154 0.000 0.999 259 I CA -2.205 59.203 61.300 0.180 0.000 1.124 259 I CB 2.844 40.971 38.000 0.211 0.000 1.289 259 I HN 0.363 nan 8.210 nan 0.000 0.441 260 P HA 0.002 nan 4.420 nan 0.000 0.271 260 P C -1.316 176.091 177.300 0.179 0.000 1.216 260 P CA 0.024 63.194 63.100 0.116 0.000 0.776 260 P CB 0.411 32.155 31.700 0.073 0.000 0.881 261 W N 5.692 126.998 121.300 0.011 0.000 2.884 261 W HA 0.373 5.030 4.660 -0.006 0.000 0.336 261 W C -0.331 176.260 176.519 0.120 0.000 1.038 261 W CA -0.854 56.509 57.345 0.030 0.000 1.247 261 W CB 0.560 30.137 29.460 0.196 0.000 1.351 261 W HN 0.349 nan 8.180 nan 0.000 0.446 262 M N 6.329 125.841 119.600 -0.146 0.000 2.461 262 M HA -0.353 4.123 4.480 -0.006 0.000 0.203 262 M C 0.429 176.694 176.300 -0.058 0.000 0.428 262 M CA 1.653 56.858 55.300 -0.159 0.000 0.509 262 M CB -1.280 31.172 32.600 -0.246 0.000 1.851 262 M HN 0.616 nan 8.290 nan 0.000 0.834 263 D N -1.513 118.846 120.400 -0.068 0.000 2.808 263 D HA -0.244 4.392 4.640 -0.006 0.000 0.195 263 D C 0.895 177.117 176.300 -0.129 0.000 1.057 263 D CA 2.269 56.221 54.000 -0.080 0.000 1.026 263 D CB -0.663 40.086 40.800 -0.084 0.000 1.115 263 D HN 0.913 nan 8.370 nan 0.000 0.421 264 E N -1.345 118.706 120.200 -0.248 0.000 2.474 264 E HA 0.145 4.491 4.350 -0.006 0.000 0.215 264 E C 0.047 176.209 176.600 -0.729 0.000 0.867 264 E CA -0.033 56.029 56.400 -0.563 0.000 1.135 264 E CB 0.736 29.944 29.700 -0.821 0.000 1.147 264 E HN 0.066 nan 8.360 nan 0.000 0.534 265 F N 0.097 120.080 119.950 0.054 0.000 2.654 265 F HA 0.570 5.093 4.527 -0.005 0.000 0.334 265 F C -0.204 175.672 175.800 0.128 0.000 1.078 265 F CA -1.085 56.983 58.000 0.113 0.000 0.986 265 F CB 2.064 41.228 39.000 0.274 0.000 1.362 265 F HN -0.303 nan 8.300 nan 0.000 0.498 266 S N 0.993 116.879 115.700 0.310 0.000 2.521 266 S HA 0.658 5.124 4.470 -0.006 0.000 0.295 266 S C -0.793 173.909 174.600 0.171 0.000 1.098 266 S CA -0.557 57.745 58.200 0.170 0.000 0.999 266 S CB 1.363 64.537 63.200 -0.043 0.000 1.034 266 S HN 0.352 nan 8.310 nan 0.000 0.483 267 I N 3.176 123.831 120.570 0.142 0.000 2.365 267 I HA 0.419 4.585 4.170 -0.006 0.000 0.291 267 I C -0.669 175.494 176.117 0.077 0.000 1.004 267 I CA -0.368 60.958 61.300 0.042 0.000 1.311 267 I CB 0.851 38.810 38.000 -0.069 0.000 1.401 267 I HN 0.451 nan 8.210 nan 0.000 0.491 268 I N 5.394 125.983 120.570 0.031 0.000 2.418 268 I HA 0.734 4.900 4.170 -0.006 0.000 0.287 268 I C 0.210 176.342 176.117 0.025 0.000 1.008 268 I CA -0.243 61.089 61.300 0.052 0.000 1.104 268 I CB 1.816 39.800 38.000 -0.027 0.000 1.264 268 I HN 0.714 nan 8.210 nan 0.000 0.438 269 G N 2.787 111.632 108.800 0.076 0.000 2.489 269 G HA2 0.532 4.488 3.960 -0.006 0.000 0.291 269 G HA3 0.532 4.488 3.960 -0.006 0.000 0.291 269 G C -1.398 173.494 174.900 -0.015 0.000 1.487 269 G CA -0.262 44.736 45.100 -0.170 0.000 0.795 269 G HN 0.531 nan 8.290 nan 0.000 0.513 270 T N -1.631 112.854 114.554 -0.116 0.000 2.598 270 T HA 0.866 5.212 4.350 -0.006 0.000 0.289 270 T C -0.089 174.508 174.700 -0.171 0.000 1.056 270 T CA 0.673 62.556 62.100 -0.361 0.000 1.088 270 T CB 1.370 69.875 68.868 -0.606 0.000 1.519 270 T HN 1.579 nan 8.240 nan 0.000 0.488 271 T N -0.615 113.797 114.554 -0.237 0.000 2.888 271 T HA 0.735 5.081 4.350 -0.006 0.000 0.288 271 T C -1.657 172.915 174.700 -0.213 0.000 1.063 271 T CA -0.738 61.196 62.100 -0.275 0.000 1.010 271 T CB 1.801 70.474 68.868 -0.325 0.000 1.214 271 T HN 0.429 nan 8.240 nan 0.000 0.533 272 D N 0.917 121.180 120.400 -0.229 0.000 2.336 272 D HA 0.468 5.104 4.640 -0.006 0.000 0.248 272 D C -1.358 174.857 176.300 -0.143 0.000 1.326 272 D CA -0.139 53.776 54.000 -0.142 0.000 0.973 272 D CB 1.814 42.549 40.800 -0.107 0.000 1.255 272 D HN 0.443 nan 8.370 nan 0.000 0.558 273 V N 2.198 122.046 119.914 -0.110 0.000 2.443 273 V HA 0.212 4.328 4.120 -0.006 0.000 0.293 273 V C 0.283 176.367 176.094 -0.016 0.000 1.021 273 V CA -0.922 61.332 62.300 -0.077 0.000 0.848 273 V CB 2.061 33.838 31.823 -0.077 0.000 0.998 273 V HN 0.317 nan 8.190 nan 0.000 0.424 274 E N 3.377 123.569 120.200 -0.014 0.000 2.414 274 E HA 0.180 4.526 4.350 -0.006 0.000 0.263 274 E C -1.371 175.267 176.600 0.064 0.000 1.000 274 E CA 0.326 56.734 56.400 0.014 0.000 0.914 274 E CB 0.490 30.183 29.700 -0.012 0.000 0.948 274 E HN 0.584 nan 8.360 nan 0.000 0.444 275 Y N 3.458 123.716 120.300 -0.070 0.000 2.477 275 Y HA 0.462 5.008 4.550 -0.006 0.000 0.347 275 Y C -1.235 174.625 175.900 -0.067 0.000 0.981 275 Y CA -0.899 57.157 58.100 -0.072 0.000 1.033 275 Y CB 1.343 39.752 38.460 -0.085 0.000 1.245 275 Y HN 0.341 nan 8.280 nan 0.000 0.455 276 K N 4.394 124.464 120.400 -0.551 0.000 2.482 276 K HA 0.731 5.047 4.320 -0.006 0.000 0.251 276 K C -0.556 175.709 176.600 -0.560 0.000 0.936 276 K CA -0.289 55.783 56.287 -0.358 0.000 0.791 276 K CB 1.889 34.261 32.500 -0.213 0.000 1.213 276 K HN 1.024 nan 8.250 nan 0.000 0.428 277 G N 1.787 110.418 108.800 -0.282 0.000 2.280 277 G HA2 -0.157 3.799 3.960 -0.006 0.000 0.277 277 G HA3 -0.157 3.799 3.960 -0.006 0.000 0.277 277 G C -1.723 173.189 174.900 0.020 0.000 1.288 277 G CA -0.804 44.188 45.100 -0.180 0.000 1.075 277 G HN 0.510 nan 8.290 nan 0.000 0.480 278 D N 1.141 121.592 120.400 0.085 0.000 2.339 278 D HA 0.474 5.110 4.640 -0.006 0.000 0.256 278 D C -0.873 175.547 176.300 0.201 0.000 1.214 278 D CA -1.798 52.288 54.000 0.143 0.000 0.877 278 D CB 1.516 42.404 40.800 0.146 0.000 1.111 278 D HN -0.008 nan 8.370 nan 0.000 0.478 279 P HA -0.127 nan 4.420 nan 0.000 0.219 279 P C 0.959 178.253 177.300 -0.011 0.000 1.146 279 P CA 0.994 63.973 63.100 -0.202 0.000 0.808 279 P CB 0.347 31.551 31.700 -0.827 0.000 0.779 280 K N -0.447 120.072 120.400 0.198 0.000 2.365 280 K HA 0.080 4.396 4.320 -0.006 0.000 0.199 280 K C 1.678 178.348 176.600 0.117 0.000 1.045 280 K CA 0.795 57.205 56.287 0.205 0.000 0.962 280 K CB -0.702 31.951 32.500 0.256 0.000 0.759 280 K HN -0.010 nan 8.250 nan 0.000 0.469 281 A N -0.042 122.855 122.820 0.128 0.000 2.275 281 A HA 0.129 4.445 4.320 -0.006 0.000 0.212 281 A C 0.212 177.860 177.584 0.107 0.000 1.201 281 A CA -0.282 51.826 52.037 0.118 0.000 0.843 281 A CB 0.082 19.164 19.000 0.137 0.000 0.873 281 A HN 0.079 nan 8.150 nan 0.000 0.492 282 V N 1.815 121.745 119.914 0.027 0.000 2.655 282 V HA 0.390 4.506 4.120 -0.006 0.000 0.300 282 V C -0.020 176.037 176.094 -0.061 0.000 1.044 282 V CA 0.417 62.660 62.300 -0.094 0.000 1.095 282 V CB 0.508 32.079 31.823 -0.419 0.000 0.952 282 V HN 0.655 nan 8.190 nan 0.000 0.485 283 K N 5.482 125.860 120.400 -0.036 0.000 2.575 283 K HA 0.499 4.815 4.320 -0.006 0.000 0.279 283 K C -0.813 175.742 176.600 -0.076 0.000 0.969 283 K CA -0.990 55.256 56.287 -0.069 0.000 0.868 283 K CB 1.715 34.188 32.500 -0.045 0.000 1.457 283 K HN 0.580 nan 8.250 nan 0.000 0.426 284 I N 1.731 122.230 120.570 -0.118 0.000 2.754 284 I HA -0.027 4.139 4.170 -0.006 0.000 0.285 284 I C 0.049 176.118 176.117 -0.079 0.000 1.166 284 I CA 0.302 61.529 61.300 -0.122 0.000 1.417 284 I CB 0.582 38.481 38.000 -0.168 0.000 1.382 284 I HN 0.797 nan 8.210 nan 0.000 0.588 285 E N 4.252 124.411 120.200 -0.069 0.000 2.299 285 E HA 0.212 4.558 4.350 -0.006 0.000 0.260 285 E C 0.157 176.730 176.600 -0.044 0.000 0.944 285 E CA -0.666 55.706 56.400 -0.046 0.000 0.815 285 E CB 1.304 30.984 29.700 -0.033 0.000 1.252 285 E HN 0.586 nan 8.360 nan 0.000 0.418 286 E N 1.032 121.214 120.200 -0.030 0.000 2.085 286 E HA -0.237 4.109 4.350 -0.006 0.000 0.194 286 E C 1.867 178.460 176.600 -0.012 0.000 0.994 286 E CA 2.559 58.946 56.400 -0.021 0.000 0.801 286 E CB -0.282 29.410 29.700 -0.014 0.000 0.743 286 E HN 0.586 nan 8.360 nan 0.000 0.453 287 S N -0.471 115.221 115.700 -0.013 0.000 2.447 287 S HA -0.125 4.341 4.470 -0.006 0.000 0.233 287 S C 1.829 176.438 174.600 0.015 0.000 1.006 287 S CA 1.043 59.245 58.200 0.004 0.000 0.957 287 S CB -0.289 62.907 63.200 -0.006 0.000 0.773 287 S HN 0.346 nan 8.310 nan 0.000 0.507 288 E N 1.185 121.368 120.200 -0.029 0.000 2.047 288 E HA -0.010 4.336 4.350 -0.006 0.000 0.191 288 E C 1.989 178.600 176.600 0.018 0.000 0.987 288 E CA 1.347 57.723 56.400 -0.040 0.000 0.799 288 E CB -0.365 29.272 29.700 -0.105 0.000 0.752 288 E HN 0.564 nan 8.360 nan 0.000 0.449 289 I N 1.960 122.521 120.570 -0.015 0.000 2.151 289 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 289 I C 1.967 178.098 176.117 0.024 0.000 1.080 289 I CA 0.975 62.266 61.300 -0.015 0.000 1.339 289 I CB -0.415 37.566 38.000 -0.032 0.000 1.039 289 I HN 0.119 nan 8.210 nan 0.000 0.409 290 N N 0.229 118.953 118.700 0.040 0.000 2.166 290 N HA -0.246 4.491 4.740 -0.006 0.000 0.186 290 N C 1.794 177.355 175.510 0.086 0.000 1.019 290 N CA 1.454 54.535 53.050 0.051 0.000 0.856 290 N CB -0.662 37.853 38.487 0.047 0.000 0.993 290 N HN 0.448 nan 8.380 nan 0.000 0.426 291 Y N 1.682 121.968 120.300 -0.022 0.000 2.114 291 Y HA -0.072 4.474 4.550 -0.006 0.000 0.284 291 Y C 2.267 178.162 175.900 -0.007 0.000 1.143 291 Y CA 1.367 59.457 58.100 -0.017 0.000 1.135 291 Y CB -0.382 38.057 38.460 -0.036 0.000 0.980 291 Y HN -0.070 nan 8.280 nan 0.000 0.499 292 L N -0.407 120.913 121.223 0.162 0.000 2.046 292 L HA -0.244 4.092 4.340 -0.006 0.000 0.208 292 L C 2.456 179.342 176.870 0.025 0.000 1.077 292 L CA 1.198 56.073 54.840 0.058 0.000 0.747 292 L CB -0.633 41.453 42.059 0.046 0.000 0.896 292 L HN 0.318 nan 8.230 nan 0.000 0.432 293 L N -0.259 120.982 121.223 0.029 0.000 2.083 293 L HA -0.237 4.099 4.340 -0.006 0.000 0.209 293 L C 2.534 179.460 176.870 0.093 0.000 1.083 293 L CA 1.251 56.128 54.840 0.062 0.000 0.752 293 L CB -0.757 41.320 42.059 0.031 0.000 0.899 293 L HN 0.478 nan 8.230 nan 0.000 0.433 294 N N 0.362 119.073 118.700 0.018 0.000 2.018 294 N HA -0.232 4.505 4.740 -0.006 0.000 0.196 294 N C 1.925 177.433 175.510 -0.004 0.000 1.043 294 N CA 2.076 55.119 53.050 -0.011 0.000 0.856 294 N CB -0.101 38.346 38.487 -0.066 0.000 1.042 294 N HN 0.182 nan 8.380 nan 0.000 0.423 295 V N 0.601 120.473 119.914 -0.069 0.000 2.515 295 V HA -0.192 3.924 4.120 -0.006 0.000 0.250 295 V C 2.094 178.281 176.094 0.154 0.000 1.058 295 V CA 1.691 63.986 62.300 -0.008 0.000 1.064 295 V CB -0.831 30.899 31.823 -0.154 0.000 0.675 295 V HN 0.454 nan 8.190 nan 0.000 0.461 296 Y N 1.565 121.900 120.300 0.059 0.000 2.133 296 Y HA -0.231 4.315 4.550 -0.007 0.000 0.287 296 Y C 2.281 178.317 175.900 0.226 0.000 1.134 296 Y CA 2.536 60.720 58.100 0.140 0.000 1.133 296 Y CB -0.474 37.980 38.460 -0.009 0.000 0.987 296 Y HN 0.387 nan 8.280 nan 0.000 0.502 297 N N -0.884 117.895 118.700 0.131 0.000 2.309 297 N HA -0.151 4.585 4.740 -0.006 0.000 0.182 297 N C 1.649 177.140 175.510 -0.033 0.000 1.018 297 N CA 1.424 54.508 53.050 0.058 0.000 0.876 297 N CB -0.161 38.411 38.487 0.140 0.000 0.972 297 N HN 0.554 nan 8.380 nan 0.000 0.434 298 T N -2.393 112.149 114.554 -0.020 0.000 2.915 298 T HA -0.086 4.260 4.350 -0.006 0.000 0.269 298 T C 1.354 175.919 174.700 -0.225 0.000 1.071 298 T CA 1.182 63.221 62.100 -0.102 0.000 1.132 298 T CB -0.206 68.599 68.868 -0.105 0.000 0.878 298 T HN 0.292 nan 8.240 nan 0.000 0.479 299 H N -0.557 118.383 119.070 -0.216 0.000 2.439 299 H HA 0.430 4.982 4.556 -0.007 0.000 0.299 299 H C -0.139 174.854 175.328 -0.558 0.000 1.033 299 H CA 0.139 55.958 56.048 -0.381 0.000 1.348 299 H CB 0.189 29.685 29.762 -0.443 0.000 1.449 299 H HN 0.328 nan 8.280 nan 0.000 0.544 300 F N 0.917 120.623 119.950 -0.406 0.000 2.399 300 F HA 0.264 4.787 4.527 -0.007 0.000 0.334 300 F C 1.390 177.045 175.800 -0.242 0.000 1.097 300 F CA -0.594 57.153 58.000 -0.421 0.000 1.076 300 F CB 1.435 39.998 39.000 -0.728 0.000 1.162 300 F HN -0.163 nan 8.300 nan 0.000 0.495 301 K N 0.981 121.394 120.400 0.022 0.000 2.026 301 K HA -0.149 4.167 4.320 -0.006 0.000 0.208 301 K C 0.767 177.420 176.600 0.089 0.000 1.048 301 K CA 1.146 57.453 56.287 0.034 0.000 0.929 301 K CB -0.033 32.485 32.500 0.030 0.000 0.713 301 K HN 0.401 nan 8.250 nan 0.000 0.439 302 K N 2.646 123.139 120.400 0.155 0.000 2.336 302 K HA -0.023 4.293 4.320 -0.006 0.000 0.290 302 K C -0.428 176.318 176.600 0.243 0.000 1.067 302 K CA -0.071 56.317 56.287 0.168 0.000 0.962 302 K CB 0.484 33.090 32.500 0.178 0.000 1.008 302 K HN -0.002 nan 8.250 nan 0.000 0.467 303 Q N 3.473 123.378 119.800 0.175 0.000 2.327 303 Q HA 0.196 4.532 4.340 -0.006 0.000 0.254 303 Q C -0.087 176.011 176.000 0.164 0.000 0.952 303 Q CA -0.060 55.865 55.803 0.202 0.000 0.884 303 Q CB 1.197 30.002 28.738 0.112 0.000 1.224 303 Q HN 0.589 nan 8.270 nan 0.000 0.422 304 L N 1.056 122.377 121.223 0.163 0.000 2.331 304 L HA 0.444 4.780 4.340 -0.006 0.000 0.275 304 L C 0.443 177.322 176.870 0.015 0.000 1.022 304 L CA -0.503 54.338 54.840 0.001 0.000 0.812 304 L CB 1.805 43.742 42.059 -0.204 0.000 1.257 304 L HN 0.731 nan 8.230 nan 0.000 0.435 305 S N 1.508 117.204 115.700 -0.006 0.000 2.759 305 S HA 0.450 4.916 4.470 -0.006 0.000 0.310 305 S C 0.737 175.327 174.600 -0.018 0.000 1.123 305 S CA -0.781 57.418 58.200 -0.001 0.000 0.959 305 S CB 1.823 65.027 63.200 0.007 0.000 1.172 305 S HN 0.651 nan 8.310 nan 0.000 0.539 306 R N 0.090 120.583 120.500 -0.011 0.000 2.096 306 R HA -0.089 4.248 4.340 -0.006 0.000 0.235 306 R C 0.804 177.096 176.300 -0.013 0.000 1.127 306 R CA 1.952 58.042 56.100 -0.016 0.000 0.968 306 R CB -0.566 29.729 30.300 -0.009 0.000 0.861 306 R HN 0.698 nan 8.270 nan 0.000 0.440 307 D N 0.410 120.807 120.400 -0.006 0.000 2.309 307 D HA -0.134 4.502 4.640 -0.006 0.000 0.212 307 D C 0.897 177.198 176.300 0.001 0.000 0.968 307 D CA 0.930 54.930 54.000 0.001 0.000 0.882 307 D CB -0.141 40.662 40.800 0.005 0.000 0.918 307 D HN 0.279 nan 8.370 nan 0.000 0.503 308 D N 0.176 120.570 120.400 -0.010 0.000 2.317 308 D HA 0.020 4.656 4.640 -0.006 0.000 0.211 308 D C 0.923 177.220 176.300 -0.005 0.000 0.966 308 D CA 0.051 54.045 54.000 -0.011 0.000 0.876 308 D CB 0.578 41.356 40.800 -0.037 0.000 0.927 308 D HN 0.276 nan 8.370 nan 0.000 0.519 309 I N 1.610 122.172 120.570 -0.013 0.000 2.618 309 I HA -0.098 4.068 4.170 -0.006 0.000 0.284 309 I C 1.666 177.801 176.117 0.030 0.000 1.146 309 I CA -0.139 61.157 61.300 -0.007 0.000 1.425 309 I CB 1.389 39.369 38.000 -0.033 0.000 1.383 309 I HN -0.179 nan 8.210 nan 0.000 0.562 310 V N 3.424 123.376 119.914 0.063 0.000 3.645 310 V HA 0.323 4.439 4.120 -0.006 0.000 0.275 310 V C -0.165 176.044 176.094 0.193 0.000 1.356 310 V CA -0.126 62.229 62.300 0.091 0.000 1.051 310 V CB 0.055 31.922 31.823 0.072 0.000 0.828 310 V HN 0.812 nan 8.190 nan 0.000 0.441 311 W N 0.612 121.876 121.300 -0.060 0.000 3.059 311 W HA 0.664 5.321 4.660 -0.006 0.000 0.329 311 W C -1.102 175.383 176.519 -0.056 0.000 1.246 311 W CA 0.157 57.472 57.345 -0.051 0.000 1.190 311 W CB 1.174 30.626 29.460 -0.013 0.000 1.423 311 W HN 0.206 nan 8.180 nan 0.000 0.571 312 T N 0.615 114.709 114.554 -0.766 0.000 2.864 312 T HA 0.844 5.190 4.350 -0.006 0.000 0.299 312 T C -1.303 172.698 174.700 -1.164 0.000 1.166 312 T CA -0.568 61.074 62.100 -0.763 0.000 1.007 312 T CB 2.423 71.034 68.868 -0.428 0.000 1.219 312 T HN 0.985 nan 8.240 nan 0.000 0.506 313 Y N -1.938 117.837 120.300 -0.876 0.000 2.656 313 Y HA 0.858 5.404 4.550 -0.007 0.000 0.334 313 Y C -0.850 174.840 175.900 -0.350 0.000 1.179 313 Y CA -1.092 56.575 58.100 -0.723 0.000 1.050 313 Y CB 1.327 39.243 38.460 -0.907 0.000 1.308 313 Y HN 0.952 nan 8.280 nan 0.000 0.456 314 S N -0.005 115.667 115.700 -0.046 0.000 2.550 314 S HA 0.896 5.362 4.470 -0.006 0.000 0.270 314 S C -0.883 173.692 174.600 -0.042 0.000 1.145 314 S CA 0.035 58.182 58.200 -0.088 0.000 0.852 314 S CB 1.654 64.758 63.200 -0.159 0.000 1.119 314 S HN 1.699 nan 8.310 nan 0.000 0.465 315 G N 0.360 109.111 108.800 -0.081 0.000 2.649 315 G HA2 0.640 4.596 3.960 -0.006 0.000 0.290 315 G HA3 0.640 4.596 3.960 -0.006 0.000 0.290 315 G C -1.313 173.463 174.900 -0.206 0.000 1.426 315 G CA -0.082 44.948 45.100 -0.116 0.000 0.794 315 G HN 1.503 nan 8.290 nan 0.000 0.483 316 V N -1.549 118.221 119.914 -0.240 0.000 2.407 316 V HA 0.668 4.785 4.120 -0.006 0.000 0.291 316 V C -0.025 175.976 176.094 -0.155 0.000 1.018 316 V CA -1.315 60.828 62.300 -0.261 0.000 0.842 316 V CB 1.123 32.700 31.823 -0.410 0.000 0.996 316 V HN 0.729 nan 8.190 nan 0.000 0.426 317 R N 5.766 126.206 120.500 -0.100 0.000 2.421 317 R HA 0.247 4.583 4.340 -0.006 0.000 0.305 317 R C -1.542 174.722 176.300 -0.060 0.000 1.039 317 R CA -1.148 54.919 56.100 -0.056 0.000 1.003 317 R CB 0.712 30.994 30.300 -0.029 0.000 0.959 317 R HN 0.557 nan 8.270 nan 0.000 0.427 318 P HA -0.177 nan 4.420 nan 0.000 0.215 318 P C -0.139 177.163 177.300 0.004 0.000 1.153 318 P CA 0.779 63.858 63.100 -0.035 0.000 0.853 318 P CB 0.065 31.750 31.700 -0.025 0.000 0.788 319 L N -1.934 119.293 121.223 0.007 0.000 3.382 319 L HA -0.197 4.139 4.340 -0.006 0.000 0.517 319 L C 0.633 177.528 176.870 0.040 0.000 1.002 319 L CA -0.380 54.463 54.840 0.006 0.000 1.175 319 L CB -1.884 40.157 42.059 -0.029 0.000 0.949 319 L HN 0.204 nan 8.230 nan 0.000 0.667 320 C N 4.198 123.521 119.300 0.039 0.000 2.523 320 C HA -0.014 4.442 4.460 -0.006 0.000 0.406 320 C C 1.161 176.129 174.990 -0.037 0.000 1.449 320 C CA 0.067 59.088 59.018 0.006 0.000 1.588 320 C CB -0.092 27.572 27.740 -0.128 0.000 2.514 320 C HN 0.769 nan 8.230 nan 0.000 0.606 321 D N 3.828 124.224 120.400 -0.007 0.000 2.441 321 D HA 0.069 4.706 4.640 -0.006 0.000 0.243 321 D C 0.848 177.130 176.300 -0.029 0.000 1.257 321 D CA 0.062 54.057 54.000 -0.009 0.000 1.027 321 D CB 0.273 41.086 40.800 0.021 0.000 1.084 321 D HN 0.738 nan 8.370 nan 0.000 0.514 322 D N 2.329 122.697 120.400 -0.054 0.000 2.319 322 D HA -0.040 4.596 4.640 -0.006 0.000 0.230 322 D C 0.339 176.617 176.300 -0.036 0.000 1.094 322 D CA -0.063 53.904 54.000 -0.054 0.000 0.856 322 D CB -0.282 40.470 40.800 -0.080 0.000 0.915 322 D HN 0.564 nan 8.370 nan 0.000 0.517 323 E N -1.340 118.843 120.200 -0.028 0.000 3.801 323 E HA -0.176 4.170 4.350 -0.006 0.000 0.319 323 E C -0.588 175.999 176.600 -0.022 0.000 0.784 323 E CA 0.633 57.021 56.400 -0.020 0.000 1.183 323 E CB -1.660 28.032 29.700 -0.014 0.000 1.601 323 E HN 0.238 nan 8.360 nan 0.000 0.441 324 S N 0.771 116.452 115.700 -0.032 0.000 2.558 324 S HA -0.086 4.380 4.470 -0.006 0.000 0.293 324 S C 1.014 175.600 174.600 -0.024 0.000 1.292 324 S CA 0.268 58.450 58.200 -0.031 0.000 1.063 324 S CB 0.826 63.996 63.200 -0.051 0.000 0.831 324 S HN 0.228 nan 8.310 nan 0.000 0.499 325 D N 1.381 121.771 120.400 -0.015 0.000 2.183 325 D HA -0.053 4.583 4.640 -0.006 0.000 0.203 325 D C 0.409 176.699 176.300 -0.016 0.000 0.969 325 D CA 0.695 54.687 54.000 -0.013 0.000 0.842 325 D CB 0.301 41.097 40.800 -0.006 0.000 0.957 325 D HN 0.431 nan 8.370 nan 0.000 0.484 326 S N -0.387 115.303 115.700 -0.017 0.000 2.437 326 S HA 0.314 4.780 4.470 -0.006 0.000 0.305 326 S C -1.848 172.732 174.600 -0.034 0.000 1.109 326 S CA -1.679 56.510 58.200 -0.018 0.000 1.099 326 S CB 1.905 65.104 63.200 -0.001 0.000 1.004 326 S HN -0.147 nan 8.310 nan 0.000 0.475 327 P HA -0.203 nan 4.420 nan 0.000 0.215 327 P C 1.522 178.788 177.300 -0.055 0.000 1.157 327 P CA 1.092 64.163 63.100 -0.048 0.000 0.874 327 P CB 0.005 31.675 31.700 -0.050 0.000 0.790 328 Q N -0.427 119.349 119.800 -0.040 0.000 2.368 328 Q HA -0.117 4.219 4.340 -0.006 0.000 0.210 328 Q C 1.531 177.486 176.000 -0.076 0.000 0.982 328 Q CA 1.806 57.594 55.803 -0.024 0.000 0.884 328 Q CB -0.737 28.010 28.738 0.015 0.000 0.933 328 Q HN 0.142 nan 8.270 nan 0.000 0.460 329 A N 0.657 123.418 122.820 -0.099 0.000 2.267 329 A HA 0.282 4.598 4.320 -0.006 0.000 0.213 329 A C 0.802 178.228 177.584 -0.263 0.000 1.192 329 A CA -0.503 51.399 52.037 -0.224 0.000 0.851 329 A CB 0.061 19.043 19.000 -0.029 0.000 0.881 329 A HN 0.325 nan 8.150 nan 0.000 0.494 330 I N 1.154 121.616 120.570 -0.180 0.000 2.648 330 I HA 0.005 4.171 4.170 -0.006 0.000 0.284 330 I C 1.169 177.146 176.117 -0.233 0.000 1.153 330 I CA -0.010 61.192 61.300 -0.163 0.000 1.426 330 I CB 0.839 38.774 38.000 -0.108 0.000 1.381 330 I HN 0.088 nan 8.210 nan 0.000 0.571 331 T N 4.877 119.295 114.554 -0.226 0.000 2.939 331 T HA -0.002 4.344 4.350 -0.006 0.000 0.319 331 T C 0.973 175.501 174.700 -0.287 0.000 1.082 331 T CA 0.221 62.151 62.100 -0.283 0.000 1.133 331 T CB 0.323 69.058 68.868 -0.222 0.000 1.019 331 T HN 0.510 nan 8.240 nan 0.000 0.548 332 R N 1.679 121.927 120.500 -0.421 0.000 2.362 332 R HA 0.293 4.629 4.340 -0.006 0.000 0.227 332 R C 0.003 176.175 176.300 -0.213 0.000 0.905 332 R CA -0.224 55.670 56.100 -0.342 0.000 1.067 332 R CB 0.129 30.105 30.300 -0.540 0.000 1.078 332 R HN 0.571 nan 8.270 nan 0.000 0.516 333 D N 0.185 120.451 120.400 -0.224 0.000 2.372 333 D HA -0.021 4.615 4.640 -0.006 0.000 0.243 333 D C -0.346 175.907 176.300 -0.079 0.000 1.121 333 D CA -0.177 53.725 54.000 -0.165 0.000 0.898 333 D CB 0.556 41.211 40.800 -0.241 0.000 1.202 333 D HN 0.037 nan 8.370 nan 0.000 0.428 334 Y N -0.576 119.695 120.300 -0.050 0.000 2.316 334 Y HA 0.573 5.119 4.550 -0.006 0.000 0.324 334 Y C -0.055 175.837 175.900 -0.013 0.000 1.267 334 Y CA -0.765 57.326 58.100 -0.014 0.000 1.311 334 Y CB 0.579 39.051 38.460 0.020 0.000 1.267 334 Y HN 0.022 nan 8.280 nan 0.000 0.516 335 T N 3.956 118.602 114.554 0.153 0.000 2.879 335 T HA 0.477 4.823 4.350 -0.006 0.000 0.290 335 T C -0.728 174.129 174.700 0.261 0.000 0.993 335 T CA -0.694 61.445 62.100 0.065 0.000 0.975 335 T CB 0.649 69.355 68.868 -0.270 0.000 0.981 335 T HN 0.593 nan 8.240 nan 0.000 0.439 336 L N 2.820 124.193 121.223 0.250 0.000 2.307 336 L HA 0.627 4.963 4.340 -0.006 0.000 0.282 336 L C -0.126 176.895 176.870 0.251 0.000 1.051 336 L CA -0.795 54.182 54.840 0.227 0.000 0.804 336 L CB 1.327 43.410 42.059 0.039 0.000 1.197 336 L HN 0.607 nan 8.230 nan 0.000 0.431 337 D N 2.739 123.346 120.400 0.345 0.000 2.375 337 D HA 0.585 5.221 4.640 -0.006 0.000 0.247 337 D C -1.224 175.235 176.300 0.265 0.000 1.061 337 D CA -0.363 53.828 54.000 0.318 0.000 0.834 337 D CB 2.040 43.090 40.800 0.417 0.000 1.247 337 D HN 0.420 nan 8.370 nan 0.000 0.489 338 I N 3.049 123.746 120.570 0.211 0.000 2.545 338 I HA 0.475 4.642 4.170 -0.006 0.000 0.292 338 I C -1.844 174.432 176.117 0.267 0.000 1.040 338 I CA -0.640 60.791 61.300 0.219 0.000 1.068 338 I CB 1.506 39.615 38.000 0.182 0.000 1.251 338 I HN 0.494 nan 8.210 nan 0.000 0.424 339 H N 4.614 123.784 119.070 0.166 0.000 2.894 339 H HA 0.542 5.094 4.556 -0.006 0.000 0.367 339 H C -1.710 173.694 175.328 0.127 0.000 1.144 339 H CA -0.906 55.235 56.048 0.155 0.000 1.180 339 H CB 1.757 31.622 29.762 0.173 0.000 1.758 339 H HN 0.738 nan 8.280 nan 0.000 0.541 340 D N 0.798 121.292 120.400 0.156 0.000 2.525 340 D HA 0.379 5.015 4.640 -0.006 0.000 0.249 340 D C -0.718 175.462 176.300 -0.201 0.000 1.072 340 D CA -0.897 53.090 54.000 -0.021 0.000 1.067 340 D CB 1.493 42.367 40.800 0.124 0.000 1.282 340 D HN 0.433 nan 8.370 nan 0.000 0.587 341 E N -0.330 119.770 120.200 -0.166 0.000 2.182 341 E HA 0.324 4.671 4.350 -0.006 0.000 0.258 341 E C -0.762 175.785 176.600 -0.088 0.000 0.879 341 E CA -0.664 55.634 56.400 -0.169 0.000 0.754 341 E CB 0.066 29.636 29.700 -0.217 0.000 1.162 341 E HN 0.429 nan 8.360 nan 0.000 0.419 342 N N 3.759 122.432 118.700 -0.044 0.000 2.747 342 N HA -0.214 4.522 4.740 -0.006 0.000 0.249 342 N C 0.599 176.113 175.510 0.008 0.000 1.107 342 N CA 1.419 54.458 53.050 -0.019 0.000 0.707 342 N CB -1.476 36.988 38.487 -0.038 0.000 1.054 342 N HN 0.990 nan 8.380 nan 0.000 0.555 343 G N -1.577 107.255 108.800 0.052 0.000 2.179 343 G HA2 -0.347 3.609 3.960 -0.006 0.000 0.260 343 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.260 343 G C 0.072 175.086 174.900 0.190 0.000 0.977 343 G CA 1.019 46.186 45.100 0.112 0.000 0.641 343 G HN 0.562 nan 8.290 nan 0.000 0.533 344 K N -0.820 119.639 120.400 0.099 0.000 2.395 344 K HA 0.716 5.032 4.320 -0.006 0.000 0.245 344 K C 0.653 177.202 176.600 -0.085 0.000 1.017 344 K CA -0.551 55.763 56.287 0.044 0.000 0.852 344 K CB 1.917 34.398 32.500 -0.031 0.000 1.311 344 K HN 1.486 nan 8.250 nan 0.000 0.452 345 A N 1.133 123.873 122.820 -0.133 0.000 2.578 345 A HA -0.085 4.231 4.320 -0.006 0.000 0.298 345 A C -2.335 175.235 177.584 -0.024 0.000 1.472 345 A CA -0.145 51.764 52.037 -0.214 0.000 0.734 345 A CB -1.861 16.743 19.000 -0.661 0.000 1.091 345 A HN 0.360 nan 8.150 nan 0.000 0.426 346 P HA 0.377 nan 4.420 nan 0.000 0.268 346 P C -0.292 177.153 177.300 0.242 0.000 1.205 346 P CA -0.040 62.956 63.100 -0.175 0.000 0.771 346 P CB 1.003 32.229 31.700 -0.790 0.000 0.858 347 L N 4.698 126.089 121.223 0.281 0.000 2.287 347 L HA 0.482 4.819 4.340 -0.006 0.000 0.287 347 L C -0.904 176.052 176.870 0.143 0.000 1.022 347 L CA -0.667 54.290 54.840 0.196 0.000 0.814 347 L CB 0.704 42.945 42.059 0.305 0.000 1.217 347 L HN 0.268 nan 8.230 nan 0.000 0.420 348 L N 5.180 126.436 121.223 0.054 0.000 2.305 348 L HA 0.713 5.049 4.340 -0.006 0.000 0.284 348 L C -0.541 176.370 176.870 0.068 0.000 1.013 348 L CA -0.003 54.888 54.840 0.085 0.000 0.819 348 L CB 1.479 43.562 42.059 0.040 0.000 1.227 348 L HN 0.842 nan 8.230 nan 0.000 0.417 349 S N 3.661 119.472 115.700 0.186 0.000 2.503 349 S HA 0.749 5.215 4.470 -0.006 0.000 0.301 349 S C -0.721 173.939 174.600 0.099 0.000 1.087 349 S CA -0.830 57.464 58.200 0.157 0.000 1.042 349 S CB 1.951 65.447 63.200 0.493 0.000 1.043 349 S HN 0.323 nan 8.310 nan 0.000 0.489 350 V N 2.854 122.681 119.914 -0.145 0.000 2.398 350 V HA 0.504 4.621 4.120 -0.006 0.000 0.286 350 V C -1.278 174.607 176.094 -0.349 0.000 1.026 350 V CA -0.509 61.725 62.300 -0.110 0.000 0.868 350 V CB 0.431 32.189 31.823 -0.109 0.000 0.982 350 V HN 0.858 nan 8.190 nan 0.000 0.443 351 F N 3.427 123.429 119.950 0.086 0.000 2.403 351 F HA 0.749 5.272 4.527 -0.006 0.000 0.355 351 F C 0.894 176.713 175.800 0.031 0.000 1.119 351 F CA 0.349 58.378 58.000 0.048 0.000 1.007 351 F CB 1.534 40.525 39.000 -0.016 0.000 1.194 351 F HN 0.857 nan 8.300 nan 0.000 0.443 352 G N 1.745 110.616 108.800 0.117 0.000 2.593 352 G HA2 0.356 4.312 3.960 -0.006 0.000 0.237 352 G HA3 0.356 4.312 3.960 -0.006 0.000 0.237 352 G C -0.056 174.893 174.900 0.082 0.000 1.312 352 G CA -0.102 45.049 45.100 0.086 0.000 0.896 352 G HN 1.938 nan 8.290 nan 0.000 0.574 353 G N -1.060 107.802 108.800 0.103 0.000 2.992 353 G HA2 0.362 4.318 3.960 -0.006 0.000 0.677 353 G HA3 0.362 4.318 3.960 -0.006 0.000 0.677 353 G C -0.264 174.663 174.900 0.046 0.000 1.191 353 G CA 0.595 45.740 45.100 0.075 0.000 1.178 353 G HN 0.826 nan 8.290 nan 0.000 0.506 354 K N 1.100 121.548 120.400 0.080 0.000 2.336 354 K HA 0.265 4.581 4.320 -0.006 0.000 0.262 354 K C 1.700 178.346 176.600 0.076 0.000 0.992 354 K CA -0.542 55.797 56.287 0.087 0.000 0.927 354 K CB 0.905 33.479 32.500 0.123 0.000 0.956 354 K HN 0.353 nan 8.250 nan 0.000 0.495 355 L N 2.466 123.731 121.223 0.069 0.000 2.043 355 L HA -0.248 4.088 4.340 -0.006 0.000 0.212 355 L C 2.007 178.962 176.870 0.142 0.000 1.075 355 L CA 2.049 56.926 54.840 0.063 0.000 0.752 355 L CB -0.483 41.574 42.059 -0.004 0.000 0.891 355 L HN 0.783 nan 8.230 nan 0.000 0.432 356 T N -1.744 112.881 114.554 0.119 0.000 2.833 356 T HA -0.146 4.201 4.350 -0.006 0.000 0.269 356 T C 1.466 176.200 174.700 0.056 0.000 1.054 356 T CA 1.713 63.874 62.100 0.102 0.000 1.135 356 T CB -0.446 68.485 68.868 0.104 0.000 0.869 356 T HN 0.656 nan 8.240 nan 0.000 0.466 357 T N -0.412 114.170 114.554 0.048 0.000 3.105 357 T HA 0.128 4.474 4.350 -0.006 0.000 0.253 357 T C 1.623 176.222 174.700 -0.168 0.000 1.047 357 T CA -0.331 61.755 62.100 -0.025 0.000 0.944 357 T CB -0.644 68.286 68.868 0.104 0.000 1.016 357 T HN 0.593 nan 8.240 nan 0.000 0.544 358 Y N 1.887 122.107 120.300 -0.132 0.000 2.207 358 Y HA 0.028 4.574 4.550 -0.007 0.000 0.287 358 Y C 2.465 178.259 175.900 -0.177 0.000 1.156 358 Y CA 0.967 58.961 58.100 -0.177 0.000 1.182 358 Y CB -0.341 38.039 38.460 -0.134 0.000 0.979 358 Y HN 0.114 nan 8.280 nan 0.000 0.521 359 R N 0.817 120.514 120.500 -1.338 0.000 2.075 359 R HA -0.110 4.227 4.340 -0.006 0.000 0.232 359 R C 2.201 178.220 176.300 -0.469 0.000 1.126 359 R CA 1.305 56.788 56.100 -1.029 0.000 0.963 359 R CB -0.066 29.682 30.300 -0.919 0.000 0.858 359 R HN 0.310 nan 8.270 nan 0.000 0.435 360 K N 0.839 121.030 120.400 -0.348 0.000 2.057 360 K HA -0.161 4.156 4.320 -0.006 0.000 0.206 360 K C 2.160 178.684 176.600 -0.126 0.000 1.050 360 K CA 0.970 57.160 56.287 -0.161 0.000 0.935 360 K CB -0.411 32.059 32.500 -0.049 0.000 0.715 360 K HN 0.239 nan 8.250 nan 0.000 0.439 361 L N 0.893 121.919 121.223 -0.330 0.000 1.990 361 L HA -0.246 4.091 4.340 -0.006 0.000 0.213 361 L C 2.365 179.116 176.870 -0.199 0.000 1.072 361 L CA 1.857 56.395 54.840 -0.503 0.000 0.755 361 L CB -0.417 41.142 42.059 -0.834 0.000 0.889 361 L HN 0.136 nan 8.230 nan 0.000 0.432 362 A N -0.622 122.086 122.820 -0.186 0.000 1.908 362 A HA -0.303 4.013 4.320 -0.006 0.000 0.218 362 A C 2.140 179.681 177.584 -0.071 0.000 1.181 362 A CA 2.036 54.007 52.037 -0.111 0.000 0.627 362 A CB -0.719 18.220 19.000 -0.102 0.000 0.818 362 A HN 0.613 nan 8.150 nan 0.000 0.445 363 E N -1.328 118.820 120.200 -0.087 0.000 2.077 363 E HA -0.219 4.128 4.350 -0.006 0.000 0.193 363 E C 1.892 178.542 176.600 0.083 0.000 0.989 363 E CA 1.185 57.566 56.400 -0.032 0.000 0.800 363 E CB -0.292 29.361 29.700 -0.079 0.000 0.746 363 E HN 0.847 nan 8.360 nan 0.000 0.452 364 H N -0.786 118.284 119.070 -0.000 0.000 2.319 364 H HA -0.168 4.384 4.556 -0.007 0.000 0.299 364 H C 1.956 177.330 175.328 0.076 0.000 1.092 364 H CA 1.107 57.193 56.048 0.063 0.000 1.302 364 H CB 0.058 29.901 29.762 0.136 0.000 1.373 364 H HN 0.274 nan 8.280 nan 0.000 0.497 365 A N 1.408 124.209 122.820 -0.032 0.000 1.892 365 A HA -0.176 4.141 4.320 -0.006 0.000 0.218 365 A C 2.443 180.044 177.584 0.029 0.000 1.188 365 A CA 1.451 53.458 52.037 -0.050 0.000 0.631 365 A CB -0.665 18.306 19.000 -0.049 0.000 0.822 365 A HN 0.411 nan 8.150 nan 0.000 0.447 366 L N -0.328 120.925 121.223 0.049 0.000 2.217 366 L HA -0.107 4.229 4.340 -0.006 0.000 0.211 366 L C 2.484 179.431 176.870 0.127 0.000 1.107 366 L CA 1.933 56.821 54.840 0.080 0.000 0.783 366 L CB -1.161 40.937 42.059 0.065 0.000 0.919 366 L HN 0.686 nan 8.230 nan 0.000 0.442 367 E N 0.642 120.922 120.200 0.134 0.000 2.051 367 E HA -0.242 4.104 4.350 -0.006 0.000 0.192 367 E C 1.953 178.659 176.600 0.176 0.000 0.991 367 E CA 1.239 57.735 56.400 0.160 0.000 0.799 367 E CB 0.177 29.993 29.700 0.194 0.000 0.748 367 E HN 0.405 nan 8.360 nan 0.000 0.449 368 K N 0.133 120.630 120.400 0.162 0.000 2.147 368 K HA -0.076 4.240 4.320 -0.006 0.000 0.205 368 K C 2.224 178.988 176.600 0.273 0.000 1.049 368 K CA 0.954 57.348 56.287 0.178 0.000 0.936 368 K CB -0.042 32.514 32.500 0.094 0.000 0.722 368 K HN 0.213 nan 8.250 nan 0.000 0.446 369 L N 0.417 121.802 121.223 0.270 0.000 2.395 369 L HA -0.075 4.261 4.340 -0.006 0.000 0.218 369 L C 2.090 179.280 176.870 0.534 0.000 1.130 369 L CA 0.623 55.715 54.840 0.420 0.000 0.826 369 L CB -0.286 41.973 42.059 0.334 0.000 0.941 369 L HN 0.159 nan 8.230 nan 0.000 0.451 370 T N 0.409 115.167 114.554 0.341 0.000 2.720 370 T HA -0.101 4.245 4.350 -0.006 0.000 0.268 370 T C -0.508 174.319 174.700 0.210 0.000 1.037 370 T CA 1.326 63.595 62.100 0.282 0.000 1.144 370 T CB -0.840 68.133 68.868 0.176 0.000 0.864 370 T HN 0.207 nan 8.240 nan 0.000 0.444 371 P HA -0.073 nan 4.420 nan 0.000 0.220 371 P C 0.386 177.519 177.300 -0.278 0.000 1.144 371 P CA 1.085 64.093 63.100 -0.154 0.000 0.800 371 P CB -0.210 31.289 31.700 -0.335 0.000 0.772 372 Y N -3.669 116.615 120.300 -0.027 0.000 2.466 372 Y HA 0.126 4.672 4.550 -0.007 0.000 0.272 372 Y C 0.284 175.870 175.900 -0.523 0.000 1.169 372 Y CA 0.085 58.019 58.100 -0.277 0.000 1.285 372 Y CB -0.292 37.934 38.460 -0.391 0.000 1.078 372 Y HN -0.065 nan 8.280 nan 0.000 0.523 373 Y N 0.408 120.800 120.300 0.153 0.000 2.488 373 Y HA 0.368 4.915 4.550 -0.006 0.000 0.330 373 Y C -0.545 175.395 175.900 0.067 0.000 1.013 373 Y CA -1.976 56.191 58.100 0.110 0.000 1.304 373 Y CB 0.440 38.967 38.460 0.112 0.000 1.098 373 Y HN -0.086 nan 8.280 nan 0.000 0.498 374 Q N 1.167 121.050 119.800 0.138 0.000 2.263 374 Q HA 0.380 4.716 4.340 -0.006 0.000 0.289 374 Q C 1.160 177.223 176.000 0.105 0.000 1.061 374 Q CA 1.193 57.052 55.803 0.092 0.000 0.927 374 Q CB 0.385 29.157 28.738 0.057 0.000 1.154 374 Q HN 0.930 nan 8.270 nan 0.000 0.378 375 G N 2.472 111.322 108.800 0.084 0.000 2.147 375 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.244 375 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.244 375 G C 0.040 174.983 174.900 0.072 0.000 1.005 375 G CA -0.073 45.067 45.100 0.067 0.000 0.713 375 G HN 0.678 nan 8.290 nan 0.000 0.515 376 I N 1.369 122.001 120.570 0.102 0.000 2.692 376 I HA 0.499 4.665 4.170 -0.006 0.000 0.284 376 I C 1.263 177.418 176.117 0.063 0.000 1.159 376 I CA 0.262 61.613 61.300 0.086 0.000 1.423 376 I CB 0.529 38.606 38.000 0.130 0.000 1.380 376 I HN 0.210 nan 8.210 nan 0.000 0.580 377 G N 7.114 115.935 108.800 0.036 0.000 2.636 377 G HA2 0.327 4.283 3.960 -0.006 0.000 0.246 377 G HA3 0.327 4.283 3.960 -0.006 0.000 0.246 377 G C -2.538 172.415 174.900 0.088 0.000 1.216 377 G CA -0.832 44.288 45.100 0.035 0.000 0.854 377 G HN 0.543 nan 8.290 nan 0.000 0.572 378 P HA 0.342 nan 4.420 nan 0.000 0.276 378 P C 0.126 177.562 177.300 0.227 0.000 1.252 378 P CA -0.230 62.949 63.100 0.132 0.000 0.802 378 P CB 0.717 32.479 31.700 0.104 0.000 1.035 379 A N 1.938 124.868 122.820 0.183 0.000 2.609 379 A HA 0.082 4.399 4.320 -0.006 0.000 0.232 379 A C 0.831 178.561 177.584 0.243 0.000 1.041 379 A CA 0.414 52.548 52.037 0.161 0.000 0.753 379 A CB -0.866 18.171 19.000 0.062 0.000 0.966 379 A HN 0.928 nan 8.150 nan 0.000 0.510 380 W N 0.700 122.002 121.300 0.003 0.000 1.904 380 W HA -0.028 4.628 4.660 -0.007 0.000 0.179 380 W C 0.948 177.468 176.519 0.002 0.000 0.832 380 W CA 0.787 58.135 57.345 0.004 0.000 0.958 380 W CB -1.017 28.447 29.460 0.006 0.000 0.765 380 W HN 0.808 nan 8.180 nan 0.000 0.616 381 T N -0.320 113.746 114.554 -0.814 0.000 2.962 381 T HA -0.094 4.252 4.350 -0.006 0.000 0.270 381 T C 1.621 176.122 174.700 -0.331 0.000 1.088 381 T CA 1.654 63.235 62.100 -0.865 0.000 1.127 381 T CB -0.157 68.134 68.868 -0.961 0.000 0.883 381 T HN 0.181 nan 8.240 nan 0.000 0.493 382 K N 0.885 121.162 120.400 -0.205 0.000 2.147 382 K HA -0.097 4.219 4.320 -0.006 0.000 0.205 382 K C 1.662 178.236 176.600 -0.042 0.000 1.049 382 K CA 1.180 57.399 56.287 -0.113 0.000 0.936 382 K CB 0.055 32.508 32.500 -0.078 0.000 0.722 382 K HN 0.252 nan 8.250 nan 0.000 0.446 383 E N 0.679 120.882 120.200 0.005 0.000 2.489 383 E HA -0.012 4.335 4.350 -0.006 0.000 0.193 383 E C 0.485 177.137 176.600 0.087 0.000 1.057 383 E CA 0.134 56.568 56.400 0.057 0.000 0.866 383 E CB 0.456 30.208 29.700 0.088 0.000 0.916 383 E HN 0.299 nan 8.360 nan 0.000 0.500 384 S N -0.283 115.463 115.700 0.077 0.000 2.652 384 S HA 0.467 4.933 4.470 -0.006 0.000 0.270 384 S C 0.269 174.926 174.600 0.095 0.000 1.243 384 S CA -0.797 57.488 58.200 0.143 0.000 0.999 384 S CB 1.918 65.223 63.200 0.175 0.000 0.973 384 S HN -0.131 nan 8.310 nan 0.000 0.544 385 V N 2.354 122.337 119.914 0.115 0.000 2.407 385 V HA 0.341 4.457 4.120 -0.006 0.000 0.291 385 V C 0.029 176.185 176.094 0.103 0.000 1.018 385 V CA -0.756 61.597 62.300 0.090 0.000 0.842 385 V CB 1.124 32.986 31.823 0.065 0.000 0.996 385 V HN 0.858 nan 8.190 nan 0.000 0.426 386 L N 6.222 127.511 121.223 0.111 0.000 2.482 386 L HA 0.223 4.559 4.340 -0.006 0.000 0.273 386 L C -2.020 174.901 176.870 0.085 0.000 1.228 386 L CA -1.345 53.572 54.840 0.128 0.000 0.827 386 L CB 0.443 42.599 42.059 0.162 0.000 1.099 386 L HN 0.402 nan 8.230 nan 0.000 0.494 387 P HA -0.005 nan 4.420 nan 0.000 0.261 387 P C 0.618 177.887 177.300 -0.052 0.000 1.183 387 P CA 1.116 64.242 63.100 0.044 0.000 0.761 387 P CB 0.594 32.355 31.700 0.103 0.000 0.785 388 G N 2.955 111.644 108.800 -0.186 0.000 2.241 388 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.244 388 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.244 388 G C 1.163 175.583 174.900 -0.800 0.000 0.998 388 G CA 0.097 44.886 45.100 -0.518 0.000 0.621 388 G HN 0.744 nan 8.290 nan 0.000 0.519 389 G N 0.424 108.962 108.800 -0.436 0.000 2.920 389 G HA2 0.468 4.425 3.960 -0.006 0.000 0.208 389 G HA3 0.468 4.425 3.960 -0.006 0.000 0.208 389 G C 1.005 175.831 174.900 -0.124 0.000 1.159 389 G CA 1.192 46.182 45.100 -0.185 0.000 0.784 389 G HN 1.619 nan 8.290 nan 0.000 0.535 390 A N 0.893 123.618 122.820 -0.158 0.000 3.135 390 A HA 0.597 4.913 4.320 -0.006 0.000 0.253 390 A C 0.881 178.384 177.584 -0.135 0.000 1.638 390 A CA -0.491 51.490 52.037 -0.094 0.000 1.295 390 A CB -0.838 18.130 19.000 -0.054 0.000 1.106 390 A HN 0.528 nan 8.150 nan 0.000 0.648 391 I N -3.162 117.298 120.570 -0.184 0.000 4.701 391 I HA 0.666 4.832 4.170 -0.006 0.000 0.198 391 I C 0.006 176.124 176.117 0.002 0.000 1.312 391 I CA -0.850 60.323 61.300 -0.212 0.000 1.480 391 I CB 0.915 38.620 38.000 -0.491 0.000 1.461 391 I HN 0.229 nan 8.210 nan 0.000 0.513 392 E N 0.534 120.773 120.200 0.065 0.000 3.165 392 E HA 0.395 4.741 4.350 -0.006 0.000 0.299 392 E C -0.460 176.196 176.600 0.092 0.000 1.083 392 E CA -0.258 56.190 56.400 0.079 0.000 1.121 392 E CB 0.083 29.830 29.700 0.078 0.000 1.274 392 E HN 1.306 nan 8.360 nan 0.000 0.394 393 G N 1.693 110.548 108.800 0.092 0.000 3.444 393 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.685 393 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.685 393 G C -0.151 174.819 174.900 0.116 0.000 1.145 393 G CA -0.196 44.960 45.100 0.093 0.000 0.973 393 G HN 0.182 nan 8.290 nan 0.000 0.525 394 D N 0.885 121.341 120.400 0.093 0.000 2.097 394 D HA -0.080 4.556 4.640 -0.006 0.000 0.197 394 D C 2.402 178.764 176.300 0.104 0.000 0.984 394 D CA 0.872 54.934 54.000 0.103 0.000 0.826 394 D CB 0.183 41.010 40.800 0.045 0.000 0.973 394 D HN 0.371 nan 8.370 nan 0.000 0.460 395 R N 0.279 120.802 120.500 0.039 0.000 2.064 395 R HA -0.097 4.239 4.340 -0.006 0.000 0.228 395 R C 0.826 177.140 176.300 0.023 0.000 1.144 395 R CA 1.930 58.035 56.100 0.007 0.000 0.932 395 R CB -0.387 29.899 30.300 -0.023 0.000 0.833 395 R HN 0.312 nan 8.270 nan 0.000 0.429 396 D N -1.590 118.830 120.400 0.032 0.000 4.409 396 D HA -0.097 4.539 4.640 -0.006 0.000 0.099 396 D C -1.204 175.134 176.300 0.063 0.000 0.406 396 D CA 0.638 54.661 54.000 0.037 0.000 0.584 396 D CB -0.970 39.847 40.800 0.028 0.000 1.629 396 D HN 0.387 nan 8.370 nan 0.000 0.071 397 D N -0.317 120.128 120.400 0.074 0.000 2.892 397 D HA 0.075 4.711 4.640 -0.006 0.000 0.291 397 D C 0.965 177.301 176.300 0.060 0.000 1.341 397 D CA -0.531 53.498 54.000 0.048 0.000 0.844 397 D CB -0.658 40.148 40.800 0.011 0.000 1.093 397 D HN 0.304 nan 8.370 nan 0.000 0.480 398 Y N 1.888 122.194 120.300 0.010 0.000 2.163 398 Y HA -0.045 4.502 4.550 -0.005 0.000 0.288 398 Y C 2.497 178.407 175.900 0.016 0.000 1.136 398 Y CA 2.044 60.155 58.100 0.019 0.000 1.147 398 Y CB -0.179 38.301 38.460 0.033 0.000 0.987 398 Y HN 0.193 nan 8.280 nan 0.000 0.509 399 A N 0.121 122.958 122.820 0.029 0.000 1.933 399 A HA -0.136 4.180 4.320 -0.006 0.000 0.218 399 A C 2.413 179.931 177.584 -0.109 0.000 1.175 399 A CA 1.898 53.909 52.037 -0.042 0.000 0.628 399 A CB -1.430 17.568 19.000 -0.004 0.000 0.814 399 A HN 0.552 nan 8.150 nan 0.000 0.444 400 A N -0.116 122.651 122.820 -0.087 0.000 1.877 400 A HA -0.165 4.152 4.320 -0.006 0.000 0.216 400 A C 2.219 179.725 177.584 -0.130 0.000 1.186 400 A CA 1.616 53.599 52.037 -0.091 0.000 0.620 400 A CB -0.482 18.482 19.000 -0.060 0.000 0.822 400 A HN 0.543 nan 8.150 nan 0.000 0.443 401 R N -0.524 119.873 120.500 -0.172 0.000 2.096 401 R HA -0.096 4.240 4.340 -0.006 0.000 0.240 401 R C 2.118 178.256 176.300 -0.270 0.000 1.139 401 R CA 1.588 57.555 56.100 -0.223 0.000 0.952 401 R CB -0.597 29.554 30.300 -0.248 0.000 0.854 401 R HN 0.510 nan 8.270 nan 0.000 0.436 402 L N 0.010 121.017 121.223 -0.360 0.000 2.012 402 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 402 L C 2.730 179.561 176.870 -0.065 0.000 1.073 402 L CA 1.539 56.272 54.840 -0.178 0.000 0.748 402 L CB -0.326 41.641 42.059 -0.154 0.000 0.891 402 L HN 0.197 nan 8.230 nan 0.000 0.431 403 R N -0.327 120.103 120.500 -0.116 0.000 2.148 403 R HA -0.177 4.159 4.340 -0.006 0.000 0.227 403 R C 2.387 178.609 176.300 -0.129 0.000 1.103 403 R CA 1.109 57.134 56.100 -0.124 0.000 0.983 403 R CB -0.033 30.196 30.300 -0.117 0.000 0.874 403 R HN 0.164 nan 8.270 nan 0.000 0.451 404 R N -0.191 120.231 120.500 -0.130 0.000 2.075 404 R HA -0.109 4.227 4.340 -0.006 0.000 0.232 404 R C 2.211 178.410 176.300 -0.169 0.000 1.126 404 R CA 1.383 57.406 56.100 -0.130 0.000 0.963 404 R CB -0.090 30.141 30.300 -0.115 0.000 0.858 404 R HN -0.048 nan 8.270 nan 0.000 0.435 405 R N -0.312 120.052 120.500 -0.227 0.000 2.090 405 R HA -0.058 4.278 4.340 -0.006 0.000 0.228 405 R C -0.242 175.735 176.300 -0.539 0.000 1.110 405 R CA 1.435 57.291 56.100 -0.407 0.000 0.973 405 R CB -0.048 29.929 30.300 -0.537 0.000 0.869 405 R HN 0.215 nan 8.270 nan 0.000 0.440 406 Y N 0.073 120.220 120.300 -0.255 0.000 2.837 406 Y HA 0.373 4.919 4.550 -0.007 0.000 0.356 406 Y C -1.824 173.716 175.900 -0.600 0.000 1.035 406 Y CA -2.634 55.184 58.100 -0.469 0.000 1.165 406 Y CB 1.898 39.971 38.460 -0.645 0.000 1.147 406 Y HN 0.104 nan 8.280 nan 0.000 0.628 407 P HA -0.154 nan 4.420 nan 0.000 0.226 407 P C 1.382 178.611 177.300 -0.117 0.000 1.153 407 P CA 1.083 64.098 63.100 -0.142 0.000 0.777 407 P CB -0.182 31.491 31.700 -0.045 0.000 0.794 408 F N -1.418 118.540 119.950 0.013 0.000 2.408 408 F HA 0.014 4.537 4.527 -0.006 0.000 0.300 408 F C 0.697 176.478 175.800 -0.031 0.000 1.090 408 F CA -0.108 57.882 58.000 -0.017 0.000 1.427 408 F CB -1.573 37.410 39.000 -0.028 0.000 1.070 408 F HN -0.260 nan 8.300 nan 0.000 0.549 409 L N 2.931 123.880 121.223 -0.456 0.000 2.462 409 L HA 0.129 4.465 4.340 -0.006 0.000 0.272 409 L C 1.139 177.924 176.870 -0.140 0.000 1.166 409 L CA -0.321 54.362 54.840 -0.260 0.000 0.880 409 L CB 0.457 42.325 42.059 -0.319 0.000 1.142 409 L HN 0.308 nan 8.230 nan 0.000 0.473 410 T N -0.936 113.558 114.554 -0.100 0.000 2.795 410 T HA 0.007 4.354 4.350 -0.006 0.000 0.314 410 T C 1.014 175.637 174.700 -0.128 0.000 1.069 410 T CA -0.462 61.576 62.100 -0.103 0.000 1.071 410 T CB 0.845 69.652 68.868 -0.102 0.000 0.988 410 T HN 0.657 nan 8.240 nan 0.000 0.543 411 E N 0.688 120.820 120.200 -0.113 0.000 2.110 411 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 411 E C 2.533 179.052 176.600 -0.134 0.000 0.988 411 E CA 1.492 57.826 56.400 -0.111 0.000 0.804 411 E CB -0.170 29.474 29.700 -0.094 0.000 0.745 411 E HN 0.861 nan 8.360 nan 0.000 0.458 412 S N 1.117 116.720 115.700 -0.161 0.000 2.357 412 S HA -0.125 4.341 4.470 -0.006 0.000 0.221 412 S C 2.061 176.521 174.600 -0.234 0.000 1.031 412 S CA 0.537 58.613 58.200 -0.206 0.000 0.982 412 S CB -0.343 62.700 63.200 -0.262 0.000 0.853 412 S HN 0.116 nan 8.310 nan 0.000 0.458 413 L N 2.333 123.399 121.223 -0.261 0.000 2.056 413 L HA 0.243 4.579 4.340 -0.006 0.000 0.207 413 L C 2.669 179.308 176.870 -0.384 0.000 1.078 413 L CA 1.565 56.182 54.840 -0.371 0.000 0.749 413 L CB -1.337 40.510 42.059 -0.353 0.000 0.901 413 L HN 0.355 nan 8.230 nan 0.000 0.433 414 A N -0.310 122.373 122.820 -0.228 0.000 1.940 414 A HA -0.268 4.048 4.320 -0.006 0.000 0.219 414 A C 2.529 180.080 177.584 -0.055 0.000 1.176 414 A CA 1.856 53.820 52.037 -0.121 0.000 0.631 414 A CB -0.656 18.280 19.000 -0.106 0.000 0.814 414 A HN 0.534 nan 8.150 nan 0.000 0.446 415 R N -1.301 119.152 120.500 -0.078 0.000 2.075 415 R HA -0.208 4.128 4.340 -0.006 0.000 0.232 415 R C 2.173 178.470 176.300 -0.006 0.000 1.126 415 R CA 1.952 58.026 56.100 -0.043 0.000 0.963 415 R CB -0.496 29.757 30.300 -0.079 0.000 0.858 415 R HN 0.715 nan 8.270 nan 0.000 0.435 416 H N -0.494 118.491 119.070 -0.143 0.000 2.326 416 H HA -0.149 4.403 4.556 -0.007 0.000 0.301 416 H C 1.349 176.719 175.328 0.070 0.000 1.081 416 H CA 2.188 58.175 56.048 -0.102 0.000 1.334 416 H CB -0.316 29.320 29.762 -0.209 0.000 1.385 416 H HN 0.238 nan 8.280 nan 0.000 0.504 417 Y N 0.290 120.578 120.300 -0.020 0.000 2.181 417 Y HA -0.039 4.507 4.550 -0.006 0.000 0.288 417 Y C 2.884 178.811 175.900 0.045 0.000 1.146 417 Y CA 0.942 59.058 58.100 0.027 0.000 1.164 417 Y CB -1.292 37.219 38.460 0.086 0.000 0.982 417 Y HN 0.421 nan 8.280 nan 0.000 0.515 418 A N 0.405 123.372 122.820 0.244 0.000 1.902 418 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 418 A C 2.241 179.917 177.584 0.154 0.000 1.181 418 A CA 1.671 53.881 52.037 0.289 0.000 0.623 418 A CB -0.537 18.653 19.000 0.316 0.000 0.818 418 A HN 0.439 nan 8.150 nan 0.000 0.443 419 R N -1.230 119.305 120.500 0.060 0.000 2.299 419 R HA 0.078 4.414 4.340 -0.006 0.000 0.197 419 R C 1.302 177.586 176.300 -0.026 0.000 0.971 419 R CA 1.175 57.294 56.100 0.031 0.000 1.030 419 R CB -0.068 30.233 30.300 0.000 0.000 0.932 419 R HN 0.506 nan 8.270 nan 0.000 0.477 420 T N -0.878 113.570 114.554 -0.176 0.000 3.234 420 T HA 0.051 4.398 4.350 -0.006 0.000 0.235 420 T C 0.990 175.471 174.700 -0.364 0.000 0.971 420 T CA 0.513 62.356 62.100 -0.428 0.000 1.292 420 T CB -0.160 68.131 68.868 -0.961 0.000 0.994 420 T HN 0.078 nan 8.240 nan 0.000 0.412 421 Y N 1.658 122.000 120.300 0.071 0.000 2.490 421 Y HA 0.366 4.912 4.550 -0.007 0.000 0.285 421 Y C 2.031 177.902 175.900 -0.049 0.000 1.117 421 Y CA -0.069 58.045 58.100 0.024 0.000 1.262 421 Y CB -0.825 37.543 38.460 -0.154 0.000 1.043 421 Y HN 0.484 nan 8.280 nan 0.000 0.553 422 G N 0.774 109.611 108.800 0.060 0.000 2.583 422 G HA2 -0.420 3.536 3.960 -0.006 0.000 0.292 422 G HA3 -0.420 3.536 3.960 -0.006 0.000 0.292 422 G C 1.436 176.187 174.900 -0.249 0.000 1.203 422 G CA 1.240 46.225 45.100 -0.193 0.000 0.987 422 G HN 0.613 nan 8.290 nan 0.000 0.554 423 S N 0.313 115.780 115.700 -0.389 0.000 2.507 423 S HA -0.007 4.459 4.470 -0.006 0.000 0.235 423 S C 1.535 176.093 174.600 -0.070 0.000 0.988 423 S CA 1.600 59.677 58.200 -0.205 0.000 0.944 423 S CB -0.295 62.782 63.200 -0.205 0.000 0.762 423 S HN 0.686 nan 8.310 nan 0.000 0.526 424 N N 1.058 119.709 118.700 -0.081 0.000 2.461 424 N HA 0.143 4.879 4.740 -0.006 0.000 0.188 424 N C 1.208 176.583 175.510 -0.227 0.000 1.134 424 N CA 0.377 53.376 53.050 -0.086 0.000 0.878 424 N CB -0.041 38.458 38.487 0.020 0.000 0.972 424 N HN 0.307 nan 8.380 nan 0.000 0.456 425 S N 1.343 116.967 115.700 -0.126 0.000 2.383 425 S HA -0.214 4.252 4.470 -0.006 0.000 0.229 425 S C 1.864 176.256 174.600 -0.345 0.000 1.030 425 S CA 1.230 59.265 58.200 -0.275 0.000 1.002 425 S CB -0.207 62.977 63.200 -0.026 0.000 0.829 425 S HN 0.608 nan 8.310 nan 0.000 0.467 426 E N 1.095 121.219 120.200 -0.128 0.000 2.204 426 E HA -0.087 4.259 4.350 -0.006 0.000 0.194 426 E C 2.026 178.549 176.600 -0.128 0.000 0.989 426 E CA 0.785 57.154 56.400 -0.053 0.000 0.824 426 E CB -0.405 29.359 29.700 0.107 0.000 0.756 426 E HN 0.423 nan 8.360 nan 0.000 0.477 427 L N 0.540 121.646 121.223 -0.196 0.000 2.093 427 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 427 L C 2.601 179.304 176.870 -0.279 0.000 1.085 427 L CA 0.757 55.488 54.840 -0.182 0.000 0.755 427 L CB -0.129 41.837 42.059 -0.155 0.000 0.904 427 L HN 0.324 nan 8.230 nan 0.000 0.435 428 L N -0.530 120.280 121.223 -0.689 0.000 2.017 428 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 428 L C 2.268 178.865 176.870 -0.455 0.000 1.073 428 L CA 1.453 55.806 54.840 -0.811 0.000 0.745 428 L CB -0.036 41.205 42.059 -1.363 0.000 0.894 428 L HN 0.228 nan 8.230 nan 0.000 0.432 429 L N -0.734 120.222 121.223 -0.445 0.000 2.418 429 L HA 0.119 4.455 4.340 -0.006 0.000 0.218 429 L C 1.737 178.532 176.870 -0.124 0.000 1.125 429 L CA 0.426 55.070 54.840 -0.326 0.000 0.835 429 L CB -0.832 40.895 42.059 -0.553 0.000 0.953 429 L HN 0.558 nan 8.230 nan 0.000 0.454 430 G N 1.909 110.659 108.800 -0.085 0.000 2.672 430 G HA2 -0.480 3.476 3.960 -0.006 0.000 0.324 430 G HA3 -0.480 3.476 3.960 -0.006 0.000 0.324 430 G C 0.532 175.457 174.900 0.042 0.000 1.286 430 G CA 0.780 45.875 45.100 -0.010 0.000 1.004 430 G HN 0.585 nan 8.290 nan 0.000 0.548 431 N N 1.690 120.403 118.700 0.021 0.000 2.313 431 N HA 0.533 5.269 4.740 -0.006 0.000 0.207 431 N C 0.667 176.179 175.510 0.003 0.000 1.141 431 N CA 1.090 54.157 53.050 0.027 0.000 0.830 431 N CB -0.198 38.293 38.487 0.008 0.000 1.008 431 N HN 1.176 nan 8.380 nan 0.000 0.481 432 A N -0.390 122.423 122.820 -0.013 0.000 2.511 432 A HA 0.526 4.842 4.320 -0.006 0.000 0.242 432 A C 1.151 178.646 177.584 -0.149 0.000 1.069 432 A CA 0.182 52.134 52.037 -0.141 0.000 0.763 432 A CB -0.058 18.826 19.000 -0.194 0.000 1.001 432 A HN 0.445 nan 8.150 nan 0.000 0.498 433 G N 0.781 109.354 108.800 -0.379 0.000 3.829 433 G HA2 0.441 4.397 3.960 -0.006 0.000 0.279 433 G HA3 0.441 4.397 3.960 -0.006 0.000 0.279 433 G C 0.208 174.709 174.900 -0.666 0.000 1.008 433 G CA 0.747 45.645 45.100 -0.337 0.000 0.840 433 G HN 1.277 nan 8.290 nan 0.000 0.474 434 T N -4.007 109.931 114.554 -1.027 0.000 2.787 434 T HA 0.410 4.756 4.350 -0.006 0.000 0.297 434 T C 0.986 175.176 174.700 -0.851 0.000 1.221 434 T CA -0.175 61.461 62.100 -0.773 0.000 1.006 434 T CB 1.664 70.325 68.868 -0.344 0.000 1.328 434 T HN -0.094 nan 8.240 nan 0.000 0.509 435 V N 1.515 121.201 119.914 -0.379 0.000 2.392 435 V HA -0.179 3.937 4.120 -0.006 0.000 0.249 435 V C 3.065 178.929 176.094 -0.382 0.000 1.059 435 V CA 2.707 64.816 62.300 -0.319 0.000 1.051 435 V CB -1.140 30.589 31.823 -0.157 0.000 0.658 435 V HN 1.089 nan 8.190 nan 0.000 0.455 436 S N -0.604 114.928 115.700 -0.279 0.000 2.447 436 S HA -0.191 4.276 4.470 -0.006 0.000 0.233 436 S C 1.547 176.007 174.600 -0.234 0.000 1.006 436 S CA 1.259 59.328 58.200 -0.218 0.000 0.957 436 S CB -0.439 62.674 63.200 -0.145 0.000 0.773 436 S HN 0.556 nan 8.310 nan 0.000 0.507 437 D N 1.875 122.097 120.400 -0.296 0.000 2.310 437 D HA 0.051 4.687 4.640 -0.006 0.000 0.212 437 D C 1.634 177.782 176.300 -0.254 0.000 0.965 437 D CA 0.593 54.434 54.000 -0.265 0.000 0.879 437 D CB -0.297 40.305 40.800 -0.330 0.000 0.921 437 D HN 0.455 nan 8.370 nan 0.000 0.510 438 L N -0.464 120.556 121.223 -0.338 0.000 2.465 438 L HA 0.106 4.442 4.340 -0.006 0.000 0.224 438 L C 1.575 178.330 176.870 -0.192 0.000 1.145 438 L CA 0.351 54.998 54.840 -0.321 0.000 0.834 438 L CB -0.762 40.929 42.059 -0.614 0.000 0.944 438 L HN 0.080 nan 8.230 nan 0.000 0.451 439 G N 0.786 109.488 108.800 -0.163 0.000 2.553 439 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.242 439 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.242 439 G C -0.138 174.715 174.900 -0.079 0.000 1.277 439 G CA -0.025 45.018 45.100 -0.095 0.000 0.910 439 G HN 0.342 nan 8.290 nan 0.000 0.576 440 E N 0.542 120.632 120.200 -0.184 0.000 2.465 440 E HA 0.274 4.620 4.350 -0.006 0.000 0.260 440 E C -0.526 175.788 176.600 -0.476 0.000 0.980 440 E CA 0.198 56.375 56.400 -0.372 0.000 0.927 440 E CB 0.376 29.709 29.700 -0.612 0.000 0.934 440 E HN 0.440 nan 8.360 nan 0.000 0.459 441 D N 4.297 124.493 120.400 -0.341 0.000 2.347 441 D HA 0.059 4.695 4.640 -0.006 0.000 0.235 441 D C -0.296 175.731 176.300 -0.456 0.000 1.149 441 D CA -0.281 53.476 54.000 -0.406 0.000 0.850 441 D CB 0.252 40.927 40.800 -0.209 0.000 1.061 441 D HN 0.393 nan 8.370 nan 0.000 0.487 442 F N 2.181 122.029 119.950 -0.170 0.000 2.789 442 F HA 0.338 4.861 4.527 -0.006 0.000 0.300 442 F C 1.564 177.343 175.800 -0.036 0.000 1.132 442 F CA 0.686 58.658 58.000 -0.046 0.000 1.404 442 F CB 0.129 39.174 39.000 0.075 0.000 1.114 442 F HN 0.546 nan 8.300 nan 0.000 0.584 443 G N -1.444 107.366 108.800 0.016 0.000 2.627 443 G HA2 0.083 4.039 3.960 -0.006 0.000 0.680 443 G HA3 0.083 4.039 3.960 -0.006 0.000 0.680 443 G C -0.429 174.465 174.900 -0.010 0.000 1.341 443 G CA -0.635 44.467 45.100 0.003 0.000 0.835 443 G HN 0.358 nan 8.290 nan 0.000 0.643 444 H N 0.465 119.423 119.070 -0.186 0.000 2.713 444 H HA -0.201 4.351 4.556 -0.006 0.000 0.311 444 H C 1.122 176.243 175.328 -0.344 0.000 1.175 444 H CA 2.520 58.397 56.048 -0.285 0.000 1.143 444 H CB -1.362 28.211 29.762 -0.315 0.000 1.434 444 H HN 1.254 nan 8.280 nan 0.000 0.418 445 E N -2.155 117.777 120.200 -0.447 0.000 2.586 445 E HA -0.282 4.064 4.350 -0.006 0.000 0.259 445 E C -0.540 175.779 176.600 -0.468 0.000 1.107 445 E CA 0.714 56.765 56.400 -0.582 0.000 0.754 445 E CB -1.421 28.057 29.700 -0.370 0.000 1.335 445 E HN 0.442 nan 8.360 nan 0.000 0.411 446 F N 1.460 121.106 119.950 -0.506 0.000 2.334 446 F HA 0.338 4.861 4.527 -0.007 0.000 0.365 446 F C -0.289 175.402 175.800 -0.182 0.000 1.124 446 F CA -0.520 57.346 58.000 -0.223 0.000 1.166 446 F CB 0.220 39.158 39.000 -0.105 0.000 1.355 446 F HN -0.131 nan 8.300 nan 0.000 0.532 447 Y N 3.276 123.440 120.300 -0.226 0.000 2.403 447 Y HA 0.180 4.725 4.550 -0.007 0.000 0.323 447 Y C 1.702 177.407 175.900 -0.325 0.000 1.226 447 Y CA -0.476 57.488 58.100 -0.227 0.000 1.235 447 Y CB 0.886 39.252 38.460 -0.156 0.000 1.248 447 Y HN 0.586 nan 8.280 nan 0.000 0.489 448 E N 1.275 121.410 120.200 -0.109 0.000 2.114 448 E HA -0.330 4.016 4.350 -0.006 0.000 0.199 448 E C 2.017 178.462 176.600 -0.257 0.000 1.008 448 E CA 1.773 58.030 56.400 -0.239 0.000 0.810 448 E CB -0.087 29.486 29.700 -0.212 0.000 0.739 448 E HN 0.866 nan 8.360 nan 0.000 0.456 449 A N 0.838 123.574 122.820 -0.140 0.000 1.940 449 A HA -0.282 4.034 4.320 -0.006 0.000 0.219 449 A C 2.045 179.525 177.584 -0.174 0.000 1.176 449 A CA 1.899 53.856 52.037 -0.135 0.000 0.631 449 A CB -0.587 18.337 19.000 -0.126 0.000 0.814 449 A HN 0.480 nan 8.150 nan 0.000 0.446 450 E N -0.812 119.260 120.200 -0.214 0.000 2.046 450 E HA -0.153 4.193 4.350 -0.006 0.000 0.190 450 E C 1.918 178.376 176.600 -0.236 0.000 0.982 450 E CA 1.127 57.386 56.400 -0.236 0.000 0.800 450 E CB -0.197 29.407 29.700 -0.161 0.000 0.756 450 E HN 0.421 nan 8.360 nan 0.000 0.449 451 L N 1.726 122.645 121.223 -0.507 0.000 2.083 451 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 451 L C 2.297 179.012 176.870 -0.258 0.000 1.083 451 L CA 1.875 56.450 54.840 -0.440 0.000 0.752 451 L CB -0.428 41.132 42.059 -0.833 0.000 0.899 451 L HN 0.017 nan 8.230 nan 0.000 0.433 452 K N -1.733 118.485 120.400 -0.303 0.000 2.026 452 K HA -0.277 4.040 4.320 -0.006 0.000 0.208 452 K C 2.306 178.907 176.600 0.001 0.000 1.048 452 K CA 1.847 58.067 56.287 -0.112 0.000 0.929 452 K CB -0.495 31.940 32.500 -0.107 0.000 0.713 452 K HN 0.408 nan 8.250 nan 0.000 0.439 453 Y N 1.591 121.828 120.300 -0.105 0.000 2.165 453 Y HA -0.232 4.315 4.550 -0.006 0.000 0.286 453 Y C 1.738 177.639 175.900 0.002 0.000 1.155 453 Y CA 1.611 59.682 58.100 -0.049 0.000 1.164 453 Y CB -0.195 38.135 38.460 -0.217 0.000 0.978 453 Y HN 0.031 nan 8.280 nan 0.000 0.513 454 L N -1.327 119.903 121.223 0.012 0.000 2.046 454 L HA -0.218 4.118 4.340 -0.006 0.000 0.208 454 L C 2.354 179.214 176.870 -0.016 0.000 1.077 454 L CA 1.108 55.974 54.840 0.044 0.000 0.747 454 L CB -0.696 41.491 42.059 0.214 0.000 0.896 454 L HN 0.128 nan 8.230 nan 0.000 0.432 455 V N -0.323 119.619 119.914 0.046 0.000 2.307 455 V HA -0.266 3.850 4.120 -0.006 0.000 0.245 455 V C 2.047 178.090 176.094 -0.085 0.000 1.045 455 V CA 1.850 64.205 62.300 0.093 0.000 1.024 455 V CB -0.462 31.568 31.823 0.345 0.000 0.651 455 V HN 0.419 nan 8.190 nan 0.000 0.449 456 D N -1.158 119.139 120.400 -0.171 0.000 2.144 456 D HA -0.109 4.527 4.640 -0.006 0.000 0.200 456 D C 1.881 177.649 176.300 -0.886 0.000 0.978 456 D CA 1.350 55.071 54.000 -0.465 0.000 0.833 456 D CB -0.116 40.395 40.800 -0.481 0.000 0.961 456 D HN 0.515 nan 8.370 nan 0.000 0.470 457 H N -0.831 117.895 119.070 -0.573 0.000 3.170 457 H HA 0.277 4.830 4.556 -0.006 0.000 0.264 457 H C 0.411 175.349 175.328 -0.651 0.000 1.113 457 H CA 0.101 55.733 56.048 -0.693 0.000 1.194 457 H CB 1.137 30.345 29.762 -0.923 0.000 1.553 457 H HN 0.206 nan 8.280 nan 0.000 0.538 458 E N -0.102 119.875 120.200 -0.372 0.000 2.876 458 E HA 0.031 4.377 4.350 -0.006 0.000 0.208 458 E C -0.120 176.623 176.600 0.238 0.000 0.981 458 E CA -0.294 56.112 56.400 0.011 0.000 1.174 458 E CB 0.758 30.557 29.700 0.166 0.000 1.047 458 E HN 0.270 nan 8.360 nan 0.000 0.477 459 W N 0.342 121.643 121.300 0.001 0.000 3.904 459 W HA -0.228 4.428 4.660 -0.007 0.000 0.312 459 W C 0.016 176.560 176.519 0.042 0.000 1.159 459 W CA 0.345 57.698 57.345 0.013 0.000 0.704 459 W CB -1.989 27.474 29.460 0.005 0.000 2.209 459 W HN -0.046 nan 8.180 nan 0.000 1.468 460 V N 2.027 122.059 119.914 0.197 0.000 2.529 460 V HA 0.039 4.155 4.120 -0.006 0.000 0.292 460 V C 1.511 177.710 176.094 0.174 0.000 1.028 460 V CA 0.886 63.300 62.300 0.191 0.000 1.074 460 V CB 1.263 33.198 31.823 0.187 0.000 0.958 460 V HN 0.013 nan 8.190 nan 0.000 0.481 461 R N 3.335 123.932 120.500 0.162 0.000 2.383 461 R HA 0.331 4.667 4.340 -0.006 0.000 0.205 461 R C 0.388 176.767 176.300 0.133 0.000 0.875 461 R CA -0.020 56.164 56.100 0.139 0.000 1.039 461 R CB 0.579 30.951 30.300 0.119 0.000 1.267 461 R HN 0.461 nan 8.270 nan 0.000 0.635 462 R N -0.594 119.985 120.500 0.130 0.000 2.867 462 R HA 0.522 4.858 4.340 -0.006 0.000 0.268 462 R C 0.516 176.890 176.300 0.122 0.000 1.014 462 R CA -0.182 55.989 56.100 0.119 0.000 0.946 462 R CB 1.282 31.645 30.300 0.105 0.000 1.208 462 R HN -0.013 nan 8.270 nan 0.000 0.477 463 A N 0.798 123.683 122.820 0.108 0.000 1.902 463 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 463 A C 1.189 178.829 177.584 0.093 0.000 1.181 463 A CA 1.883 53.968 52.037 0.080 0.000 0.623 463 A CB -0.297 18.738 19.000 0.058 0.000 0.818 463 A HN 0.658 nan 8.150 nan 0.000 0.443 464 D N 0.366 120.861 120.400 0.158 0.000 2.149 464 D HA -0.125 4.511 4.640 -0.006 0.000 0.198 464 D C 1.333 177.763 176.300 0.215 0.000 0.990 464 D CA 1.373 55.530 54.000 0.261 0.000 0.839 464 D CB -0.361 40.587 40.800 0.246 0.000 0.948 464 D HN 0.433 nan 8.370 nan 0.000 0.460 465 D N 0.213 120.710 120.400 0.160 0.000 2.123 465 D HA -0.133 4.503 4.640 -0.006 0.000 0.196 465 D C 1.943 178.331 176.300 0.147 0.000 0.992 465 D CA 1.468 55.560 54.000 0.154 0.000 0.833 465 D CB -0.327 40.565 40.800 0.152 0.000 0.954 465 D HN 0.216 nan 8.370 nan 0.000 0.455 466 A N 0.037 122.929 122.820 0.120 0.000 1.930 466 A HA 0.051 4.367 4.320 -0.006 0.000 0.215 466 A C 2.233 179.786 177.584 -0.052 0.000 1.176 466 A CA 0.559 52.666 52.037 0.116 0.000 0.632 466 A CB -0.335 18.762 19.000 0.162 0.000 0.819 466 A HN 0.186 nan 8.150 nan 0.000 0.445 467 L N -3.714 117.398 121.223 -0.185 0.000 2.513 467 L HA 0.076 4.412 4.340 -0.006 0.000 0.222 467 L C 1.780 178.247 176.870 -0.671 0.000 1.096 467 L CA 0.301 54.820 54.840 -0.535 0.000 0.857 467 L CB -0.025 41.653 42.059 -0.634 0.000 1.026 467 L HN 0.619 nan 8.230 nan 0.000 0.469 468 W N -1.147 120.108 121.300 -0.076 0.000 2.661 468 W HA 0.191 4.848 4.660 -0.006 0.000 0.288 468 W C 2.395 178.921 176.519 0.012 0.000 1.014 468 W CA -0.442 56.864 57.345 -0.065 0.000 1.396 468 W CB 0.675 30.109 29.460 -0.043 0.000 0.963 468 W HN -0.202 nan 8.180 nan 0.000 0.584 469 R N -0.352 120.280 120.500 0.221 0.000 2.125 469 R HA 0.139 4.475 4.340 -0.006 0.000 0.195 469 R C 2.191 178.576 176.300 0.143 0.000 1.138 469 R CA -0.064 56.138 56.100 0.169 0.000 1.123 469 R CB -0.178 30.209 30.300 0.145 0.000 1.049 469 R HN -0.218 nan 8.270 nan 0.000 0.503 470 R N 0.846 121.438 120.500 0.154 0.000 2.091 470 R HA -0.031 4.305 4.340 -0.006 0.000 0.238 470 R C 1.460 177.851 176.300 0.152 0.000 1.136 470 R CA 1.698 57.907 56.100 0.182 0.000 0.959 470 R CB -0.687 29.765 30.300 0.254 0.000 0.856 470 R HN 0.419 nan 8.270 nan 0.000 0.437 471 T N -2.915 111.711 114.554 0.120 0.000 2.669 471 T HA 0.473 4.819 4.350 -0.006 0.000 0.283 471 T C 0.060 174.761 174.700 0.001 0.000 1.019 471 T CA -0.868 61.292 62.100 0.100 0.000 1.039 471 T CB 2.241 71.194 68.868 0.142 0.000 1.374 471 T HN -0.195 nan 8.240 nan 0.000 0.523 472 K N 0.500 120.877 120.400 -0.040 0.000 2.792 472 K HA 0.228 4.544 4.320 -0.006 0.000 0.207 472 K C 1.334 177.701 176.600 -0.389 0.000 1.103 472 K CA -0.283 55.855 56.287 -0.248 0.000 1.048 472 K CB 0.792 33.215 32.500 -0.128 0.000 0.777 472 K HN 0.487 nan 8.250 nan 0.000 0.468 473 Q N -0.183 119.411 119.800 -0.344 0.000 2.368 473 Q HA -0.089 4.248 4.340 -0.006 0.000 0.210 473 Q C 1.715 177.368 176.000 -0.578 0.000 0.982 473 Q CA 1.278 56.889 55.803 -0.319 0.000 0.884 473 Q CB -0.142 28.248 28.738 -0.578 0.000 0.933 473 Q HN 0.475 nan 8.270 nan 0.000 0.460 474 G N 0.474 108.578 108.800 -1.160 0.000 2.479 474 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.220 474 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.220 474 G C 1.325 175.556 174.900 -1.116 0.000 1.115 474 G CA 0.476 44.660 45.100 -1.527 0.000 0.757 474 G HN 0.222 nan 8.290 nan 0.000 0.560 475 M N -0.780 118.161 119.600 -1.097 0.000 2.374 475 M HA 0.084 4.560 4.480 -0.006 0.000 0.264 475 M C 1.891 177.717 176.300 -0.789 0.000 1.067 475 M CA 0.524 55.246 55.300 -0.963 0.000 1.103 475 M CB -0.672 31.066 32.600 -1.437 0.000 1.402 475 M HN 0.542 nan 8.290 nan 0.000 0.444 476 W N -0.875 120.155 121.300 -0.449 0.000 2.866 476 W HA 0.209 4.866 4.660 -0.006 0.000 0.258 476 W C 0.020 176.369 176.519 -0.282 0.000 1.183 476 W CA -0.493 56.606 57.345 -0.409 0.000 1.451 476 W CB 0.098 29.072 29.460 -0.811 0.000 0.959 476 W HN -0.017 nan 8.180 nan 0.000 0.622 477 L N 2.715 123.889 121.223 -0.082 0.000 2.410 477 L HA 0.026 4.362 4.340 -0.006 0.000 0.273 477 L C 0.977 177.822 176.870 -0.041 0.000 1.152 477 L CA 0.364 55.167 54.840 -0.062 0.000 0.855 477 L CB -0.092 41.895 42.059 -0.120 0.000 1.129 477 L HN 0.049 nan 8.230 nan 0.000 0.463 478 N N 2.172 120.873 118.700 0.002 0.000 2.327 478 N HA 0.241 4.977 4.740 -0.006 0.000 0.257 478 N C 0.836 176.363 175.510 0.028 0.000 1.281 478 N CA -0.109 52.951 53.050 0.017 0.000 0.942 478 N CB 0.794 39.297 38.487 0.028 0.000 1.199 478 N HN 0.566 nan 8.380 nan 0.000 0.532 479 A N 0.300 123.143 122.820 0.040 0.000 1.902 479 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 479 A C 1.658 179.274 177.584 0.054 0.000 1.181 479 A CA 1.673 53.740 52.037 0.050 0.000 0.623 479 A CB -0.650 18.382 19.000 0.052 0.000 0.818 479 A HN 0.796 nan 8.150 nan 0.000 0.443 480 D N -0.449 119.983 120.400 0.053 0.000 2.117 480 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 480 D C 2.222 178.568 176.300 0.077 0.000 0.987 480 D CA 1.471 55.508 54.000 0.062 0.000 0.829 480 D CB -0.378 40.456 40.800 0.057 0.000 0.961 480 D HN 0.633 nan 8.370 nan 0.000 0.460 481 Q N 0.042 119.885 119.800 0.071 0.000 2.119 481 Q HA -0.097 4.239 4.340 -0.006 0.000 0.201 481 Q C 2.212 178.256 176.000 0.074 0.000 0.972 481 Q CA 0.860 56.719 55.803 0.095 0.000 0.847 481 Q CB -0.013 28.772 28.738 0.078 0.000 0.903 481 Q HN 0.418 nan 8.270 nan 0.000 0.433 482 Q N -0.009 119.811 119.800 0.035 0.000 2.119 482 Q HA -0.120 4.216 4.340 -0.006 0.000 0.201 482 Q C 2.312 178.339 176.000 0.045 0.000 0.972 482 Q CA 1.546 57.356 55.803 0.012 0.000 0.847 482 Q CB -0.041 28.708 28.738 0.018 0.000 0.903 482 Q HN 0.373 nan 8.270 nan 0.000 0.433 483 S N 0.626 116.366 115.700 0.068 0.000 2.406 483 S HA -0.139 4.327 4.470 -0.006 0.000 0.228 483 S C 1.909 176.573 174.600 0.108 0.000 1.020 483 S CA 0.877 59.127 58.200 0.082 0.000 0.965 483 S CB -0.096 63.150 63.200 0.077 0.000 0.798 483 S HN 0.141 nan 8.310 nan 0.000 0.488 484 R N 1.697 122.278 120.500 0.135 0.000 2.081 484 R HA 0.073 4.409 4.340 -0.006 0.000 0.235 484 R C 2.019 178.438 176.300 0.199 0.000 1.131 484 R CA 1.735 57.962 56.100 0.210 0.000 0.960 484 R CB -1.470 28.999 30.300 0.283 0.000 0.856 484 R HN 0.339 nan 8.270 nan 0.000 0.436 485 V N 0.286 120.221 119.914 0.035 0.000 2.332 485 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 485 V C 2.175 178.295 176.094 0.043 0.000 1.055 485 V CA 2.281 64.473 62.300 -0.180 0.000 1.038 485 V CB -0.586 31.100 31.823 -0.228 0.000 0.651 485 V HN 0.395 nan 8.190 nan 0.000 0.450 486 S N -1.011 114.738 115.700 0.081 0.000 2.368 486 S HA -0.270 4.196 4.470 -0.006 0.000 0.225 486 S C 1.967 176.654 174.600 0.145 0.000 1.030 486 S CA 1.674 59.941 58.200 0.111 0.000 0.999 486 S CB -0.328 62.928 63.200 0.093 0.000 0.844 486 S HN 0.683 nan 8.310 nan 0.000 0.459 487 Q N -0.418 119.478 119.800 0.160 0.000 2.050 487 Q HA -0.196 4.140 4.340 -0.006 0.000 0.202 487 Q C 1.976 178.104 176.000 0.214 0.000 0.980 487 Q CA 1.565 57.467 55.803 0.165 0.000 0.840 487 Q CB -0.269 28.567 28.738 0.163 0.000 0.898 487 Q HN 0.714 nan 8.270 nan 0.000 0.424 488 W N 1.017 122.380 121.300 0.104 0.000 2.342 488 W HA -0.206 4.450 4.660 -0.006 0.000 0.297 488 W C 1.752 178.339 176.519 0.114 0.000 1.213 488 W CA 1.466 58.890 57.345 0.131 0.000 1.251 488 W CB -0.174 29.387 29.460 0.168 0.000 1.136 488 W HN 0.158 nan 8.180 nan 0.000 0.526 489 L N -0.782 120.682 121.223 0.402 0.000 2.056 489 L HA -0.241 4.095 4.340 -0.006 0.000 0.207 489 L C 2.331 179.264 176.870 0.105 0.000 1.078 489 L CA 1.142 56.161 54.840 0.299 0.000 0.749 489 L CB -1.291 40.931 42.059 0.272 0.000 0.901 489 L HN -0.171 nan 8.230 nan 0.000 0.433 490 V N 0.125 120.087 119.914 0.081 0.000 2.282 490 V HA -0.336 3.780 4.120 -0.006 0.000 0.249 490 V C 2.390 178.464 176.094 -0.033 0.000 1.057 490 V CA 2.101 64.419 62.300 0.030 0.000 1.032 490 V CB -0.564 31.283 31.823 0.040 0.000 0.645 490 V HN 0.487 nan 8.190 nan 0.000 0.447 491 E N -1.053 119.103 120.200 -0.073 0.000 2.017 491 E HA -0.259 4.088 4.350 -0.006 0.000 0.193 491 E C 2.187 178.661 176.600 -0.211 0.000 0.997 491 E CA 1.812 58.126 56.400 -0.145 0.000 0.804 491 E CB -0.341 29.252 29.700 -0.179 0.000 0.757 491 E HN 0.691 nan 8.360 nan 0.000 0.448 492 Y N 1.733 121.706 120.300 -0.544 0.000 2.145 492 Y HA -0.223 4.324 4.550 -0.006 0.000 0.286 492 Y C 2.618 178.355 175.900 -0.271 0.000 1.145 492 Y CA 2.030 59.789 58.100 -0.568 0.000 1.148 492 Y CB -0.466 37.374 38.460 -1.033 0.000 0.981 492 Y HN 0.091 nan 8.280 nan 0.000 0.507 493 T N -2.316 112.135 114.554 -0.172 0.000 3.088 493 T HA -0.043 4.303 4.350 -0.006 0.000 0.259 493 T C 1.701 176.315 174.700 -0.143 0.000 1.122 493 T CA 0.968 62.969 62.100 -0.166 0.000 1.095 493 T CB -0.119 68.742 68.868 -0.012 0.000 0.930 493 T HN 0.521 nan 8.240 nan 0.000 0.508 494 Q N 0.277 120.001 119.800 -0.126 0.000 2.089 494 Q HA 0.184 4.520 4.340 -0.006 0.000 0.195 494 Q C 0.720 176.656 176.000 -0.107 0.000 0.963 494 Q CA 0.766 56.517 55.803 -0.088 0.000 0.834 494 Q CB 0.307 29.007 28.738 -0.063 0.000 0.906 494 Q HN 0.604 nan 8.270 nan 0.000 0.452 495 Q N -1.883 117.834 119.800 -0.139 0.000 2.832 495 Q HA 0.270 4.606 4.340 -0.006 0.000 0.331 495 Q C -1.455 174.430 176.000 -0.193 0.000 0.833 495 Q CA -0.791 54.921 55.803 -0.152 0.000 0.794 495 Q CB 1.314 29.992 28.738 -0.100 0.000 1.387 495 Q HN 0.200 nan 8.270 nan 0.000 0.508 496 R N 0.719 121.121 120.500 -0.163 0.000 3.322 496 R HA -0.242 4.094 4.340 -0.006 0.000 0.253 496 R C -1.172 174.925 176.300 -0.339 0.000 0.987 496 R CA 1.063 57.057 56.100 -0.176 0.000 0.666 496 R CB -1.247 28.986 30.300 -0.111 0.000 1.072 496 R HN 0.663 nan 8.270 nan 0.000 0.447 497 L N -1.370 119.633 121.223 -0.367 0.000 1.791 497 L HA 0.143 4.480 4.340 -0.006 0.000 0.194 497 L C -0.024 176.713 176.870 -0.222 0.000 1.229 497 L CA 0.263 54.911 54.840 -0.321 0.000 1.234 497 L CB 0.282 42.046 42.059 -0.492 0.000 2.550 497 L HN 0.166 nan 8.230 nan 0.000 0.511 498 S N 1.171 116.732 115.700 -0.231 0.000 2.558 498 S HA 0.179 4.645 4.470 -0.006 0.000 0.293 498 S C 0.490 175.018 174.600 -0.120 0.000 1.292 498 S CA 0.214 58.328 58.200 -0.144 0.000 1.063 498 S CB 0.829 63.952 63.200 -0.127 0.000 0.831 498 S HN 0.177 nan 8.310 nan 0.000 0.499 499 L N 2.721 123.895 121.223 -0.082 0.000 3.260 499 L HA 0.517 4.853 4.340 -0.006 0.000 0.171 499 L C 1.454 178.291 176.870 -0.054 0.000 1.315 499 L CA 0.524 55.322 54.840 -0.070 0.000 0.886 499 L CB -1.160 40.866 42.059 -0.055 0.000 1.431 499 L HN 0.745 nan 8.230 nan 0.000 0.583 500 A N 0.621 123.417 122.820 -0.041 0.000 2.704 500 A HA -0.181 4.135 4.320 -0.006 0.000 0.299 500 A C 0.727 178.293 177.584 -0.031 0.000 1.507 500 A CA 0.620 52.638 52.037 -0.032 0.000 0.776 500 A CB -1.967 17.015 19.000 -0.031 0.000 1.027 500 A HN 0.553 nan 8.150 nan 0.000 0.475 501 S N 0.000 115.680 115.700 -0.033 0.000 2.498 501 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 501 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 501 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517