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 2wpd_1_A DATA FIRST_RESID 26 DATA SEQUENCE NLNETGRVLA VGDGIARVFG LNNIQAEELV EFSSGVKGMA LNLEPGQVGI DATA SEQUENCE VLFGSDRLVK EGELVKRTGN IVDVPVGPGL LGRVVDALGN PIDGKGPIDA DATA SEQUENCE AGRSRAQVKA PGILPRRSVH EPVQTGLKAV DALVPIGRGQ RELIIGDRQT DATA SEQUENCE GKTAVALDTI LNQKRWNNGS DESKKLYCVY VAVGQKRSTV AQLVQTLEQH DATA SEQUENCE DAMKYSIIVA ATASEAAPLQ YLAPFTAASI GEWFRDNGKH ALIVYDDLSK DATA SEQUENCE QAVAYRQLSL LLRRPPGREA YPGDVFYLHS RLLERAAKLS EKEGSGSLTA DATA SEQUENCE LPVIETQGGD VSAYIPTNVI SITDGQIFLE AELFYKGIRP AINVGLSVSR DATA SEQUENCE VGSAAQVKAL KQVAGSLKLF LAQYREVAAF AQFGSDLDAS TKQTLVRGER DATA SEQUENCE LTQLLKQNQY SPLATEEQVP LIYAGVNGHL DGIELSRIGE FESSFLSYLK DATA SEQUENCE SNHNELLTEI REKGELSKEL LASLKSATES FVATF 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.521 175.510 0.018 0.000 1.280 26 N CA 0.000 53.056 53.050 0.010 0.000 0.885 26 N CB 0.000 38.490 38.487 0.005 0.000 1.341 27 L N 0.893 122.132 121.223 0.026 0.000 4.808 27 L HA -0.200 4.142 4.340 0.002 0.000 0.396 27 L C -0.154 176.738 176.870 0.036 0.000 0.811 27 L CA 2.285 57.154 54.840 0.049 0.000 2.140 27 L CB -1.726 40.373 42.059 0.066 0.000 1.363 27 L HN 0.429 nan 8.230 nan 0.000 0.611 28 N N -0.627 118.083 118.700 0.017 0.000 2.407 28 N HA 0.134 4.875 4.740 0.002 0.000 0.182 28 N C 0.916 176.423 175.510 -0.005 0.000 1.079 28 N CA 1.033 54.086 53.050 0.005 0.000 0.882 28 N CB 0.192 38.682 38.487 0.005 0.000 1.106 28 N HN 0.508 nan 8.380 nan 0.000 0.461 29 E N 0.378 120.576 120.200 -0.005 0.000 2.511 29 E HA 0.106 4.457 4.350 0.002 0.000 0.209 29 E C 0.474 177.062 176.600 -0.020 0.000 0.986 29 E CA 0.273 56.666 56.400 -0.012 0.000 0.974 29 E CB 0.969 30.664 29.700 -0.008 0.000 1.030 29 E HN 0.336 nan 8.360 nan 0.000 0.490 30 T N -2.284 112.262 114.554 -0.014 0.000 2.887 30 T HA 0.821 5.172 4.350 0.002 0.000 0.292 30 T C 0.226 174.920 174.700 -0.009 0.000 1.087 30 T CA -0.700 61.386 62.100 -0.023 0.000 1.009 30 T CB 2.602 71.460 68.868 -0.015 0.000 1.203 30 T HN 0.001 nan 8.240 nan 0.000 0.518 31 G N 0.243 109.031 108.800 -0.021 0.000 2.677 31 G HA2 0.616 4.577 3.960 0.002 0.000 0.291 31 G HA3 0.616 4.577 3.960 0.002 0.000 0.291 31 G C -1.700 173.206 174.900 0.010 0.000 1.435 31 G CA -1.025 44.085 45.100 0.017 0.000 0.826 31 G HN 0.655 nan 8.290 nan 0.000 0.491 32 R N 0.196 120.733 120.500 0.062 0.000 2.514 32 R HA 0.495 4.837 4.340 0.002 0.000 0.301 32 R C -0.331 176.013 176.300 0.073 0.000 0.962 32 R CA -0.800 55.328 56.100 0.046 0.000 0.882 32 R CB 1.901 32.217 30.300 0.026 0.000 1.143 32 R HN 0.338 nan 8.270 nan 0.000 0.452 33 V N 4.891 124.849 119.914 0.072 0.000 2.446 33 V HA -0.050 4.071 4.120 0.002 0.000 0.276 33 V C 1.531 177.675 176.094 0.084 0.000 1.030 33 V CA 0.116 62.478 62.300 0.104 0.000 1.033 33 V CB 0.629 32.540 31.823 0.146 0.000 0.993 33 V HN 0.595 nan 8.190 nan 0.000 0.477 34 L N 5.533 126.813 121.223 0.095 0.000 2.168 34 L HA 0.541 4.882 4.340 0.002 0.000 0.203 34 L C 0.909 177.814 176.870 0.058 0.000 1.078 34 L CA 1.616 56.502 54.840 0.077 0.000 0.780 34 L CB -0.003 42.125 42.059 0.116 0.000 0.939 34 L HN 0.747 nan 8.230 nan 0.000 0.451 35 A N -1.333 121.524 122.820 0.063 0.000 2.547 35 A HA 0.640 4.961 4.320 0.002 0.000 0.297 35 A C -1.673 175.938 177.584 0.044 0.000 1.056 35 A CA -0.226 51.837 52.037 0.044 0.000 0.688 35 A CB 1.372 20.392 19.000 0.034 0.000 1.282 35 A HN -0.027 nan 8.150 nan 0.000 0.400 36 V N 0.965 120.896 119.914 0.028 0.000 2.876 36 V HA 1.000 5.121 4.120 0.002 0.000 0.312 36 V C 0.030 176.121 176.094 -0.005 0.000 1.085 36 V CA 0.755 63.064 62.300 0.014 0.000 0.945 36 V CB 2.085 33.914 31.823 0.010 0.000 1.017 36 V HN 2.470 nan 8.190 nan 0.000 0.428 37 G N 2.801 111.589 108.800 -0.019 0.000 2.340 37 G HA2 0.395 4.356 3.960 0.002 0.000 0.300 37 G HA3 0.395 4.356 3.960 0.002 0.000 0.300 37 G C -0.801 174.080 174.900 -0.032 0.000 1.488 37 G CA 0.015 45.100 45.100 -0.024 0.000 0.878 37 G HN 0.966 nan 8.290 nan 0.000 0.618 38 D N -0.786 119.596 120.400 -0.031 0.000 2.792 38 D HA -0.185 4.456 4.640 0.002 0.000 0.231 38 D C 1.672 177.947 176.300 -0.043 0.000 1.160 38 D CA 2.804 56.784 54.000 -0.034 0.000 0.697 38 D CB -1.179 39.600 40.800 -0.034 0.000 1.070 38 D HN 2.343 nan 8.370 nan 0.000 0.426 39 G N -0.540 108.230 108.800 -0.051 0.000 2.166 39 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 39 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 39 G C 0.335 175.186 174.900 -0.081 0.000 0.986 39 G CA 0.569 45.628 45.100 -0.069 0.000 0.683 39 G HN 0.573 nan 8.290 nan 0.000 0.527 40 I N 0.420 120.952 120.570 -0.063 0.000 2.478 40 I HA 0.621 4.792 4.170 0.002 0.000 0.287 40 I C 0.154 176.259 176.117 -0.021 0.000 1.042 40 I CA -0.700 60.571 61.300 -0.049 0.000 1.067 40 I CB 2.034 40.007 38.000 -0.045 0.000 1.233 40 I HN 0.234 nan 8.210 nan 0.000 0.431 41 A N 6.548 129.375 122.820 0.012 0.000 2.331 41 A HA 0.742 5.063 4.320 0.002 0.000 0.320 41 A C -0.481 177.156 177.584 0.088 0.000 1.138 41 A CA -0.678 51.397 52.037 0.063 0.000 0.790 41 A CB 0.944 20.014 19.000 0.117 0.000 1.206 41 A HN 0.738 nan 8.150 nan 0.000 0.470 42 R N 1.587 122.128 120.500 0.069 0.000 2.207 42 R HA 0.507 4.849 4.340 0.002 0.000 0.334 42 R C -0.835 175.514 176.300 0.081 0.000 1.013 42 R CA -0.280 55.855 56.100 0.059 0.000 0.858 42 R CB 1.367 31.692 30.300 0.041 0.000 1.094 42 R HN 0.494 nan 8.270 nan 0.000 0.457 43 V N 3.576 123.529 119.914 0.065 0.000 2.850 43 V HA 0.421 4.543 4.120 0.002 0.000 0.315 43 V C -0.623 175.520 176.094 0.082 0.000 1.064 43 V CA -0.762 61.582 62.300 0.073 0.000 0.979 43 V CB 1.624 33.453 31.823 0.009 0.000 1.039 43 V HN 0.497 nan 8.190 nan 0.000 0.452 44 F N 1.863 121.803 119.950 -0.016 0.000 2.467 44 F HA 0.830 5.358 4.527 0.002 0.000 0.336 44 F C 0.501 176.287 175.800 -0.024 0.000 1.123 44 F CA 0.779 58.769 58.000 -0.016 0.000 0.964 44 F CB 1.196 40.190 39.000 -0.010 0.000 1.136 44 F HN 0.850 nan 8.300 nan 0.000 0.447 45 G N 3.942 112.729 108.800 -0.022 0.000 2.301 45 G HA2 -0.049 3.912 3.960 0.002 0.000 0.194 45 G HA3 -0.049 3.912 3.960 0.002 0.000 0.194 45 G C -0.235 174.632 174.900 -0.055 0.000 1.266 45 G CA -0.494 44.641 45.100 0.059 0.000 1.210 45 G HN 1.154 nan 8.290 nan 0.000 0.524 46 L N 0.064 121.274 121.223 -0.023 0.000 3.739 46 L HA -0.202 4.139 4.340 0.002 0.000 0.442 46 L C 1.292 178.133 176.870 -0.049 0.000 1.241 46 L CA 0.489 55.305 54.840 -0.040 0.000 0.819 46 L CB -1.410 40.617 42.059 -0.054 0.000 1.679 46 L HN 0.605 nan 8.230 nan 0.000 0.889 47 N N 0.614 119.289 118.700 -0.041 0.000 2.635 47 N HA -0.076 4.666 4.740 0.002 0.000 0.191 47 N C 1.051 176.541 175.510 -0.033 0.000 1.155 47 N CA 0.902 53.924 53.050 -0.047 0.000 0.927 47 N CB -0.037 38.431 38.487 -0.031 0.000 0.976 47 N HN 0.637 nan 8.380 nan 0.000 0.448 48 N N 0.148 118.833 118.700 -0.026 0.000 2.170 48 N HA 0.124 4.865 4.740 0.002 0.000 0.222 48 N C 0.265 175.765 175.510 -0.017 0.000 1.218 48 N CA -0.207 52.833 53.050 -0.018 0.000 0.889 48 N CB 1.507 39.987 38.487 -0.011 0.000 1.083 48 N HN 0.240 nan 8.380 nan 0.000 0.520 49 I N 1.739 122.295 120.570 -0.023 0.000 2.692 49 I HA -0.060 4.112 4.170 0.002 0.000 0.284 49 I C 0.296 176.406 176.117 -0.012 0.000 1.159 49 I CA -0.016 61.273 61.300 -0.018 0.000 1.423 49 I CB 0.737 38.721 38.000 -0.026 0.000 1.380 49 I HN -0.003 nan 8.210 nan 0.000 0.580 50 Q N 4.930 124.729 119.800 -0.002 0.000 2.237 50 Q HA 0.511 4.853 4.340 0.002 0.000 0.219 50 Q C -0.261 175.745 176.000 0.010 0.000 0.999 50 Q CA -0.890 54.916 55.803 0.004 0.000 0.959 50 Q CB 0.925 29.669 28.738 0.010 0.000 1.173 50 Q HN 0.783 nan 8.270 nan 0.000 0.527 51 A N 0.939 123.768 122.820 0.015 0.000 2.409 51 A HA 0.149 4.470 4.320 0.002 0.000 0.262 51 A C -0.051 177.557 177.584 0.040 0.000 1.113 51 A CA -0.018 52.033 52.037 0.024 0.000 0.790 51 A CB -0.156 18.858 19.000 0.023 0.000 1.046 51 A HN 0.904 nan 8.150 nan 0.000 0.496 52 E N -0.328 119.905 120.200 0.055 0.000 2.971 52 E HA -0.216 4.135 4.350 0.002 0.000 0.278 52 E C 0.172 176.825 176.600 0.087 0.000 1.009 52 E CA 1.233 57.684 56.400 0.084 0.000 0.862 52 E CB -1.239 28.518 29.700 0.095 0.000 1.436 52 E HN 0.906 nan 8.360 nan 0.000 0.434 53 E N 0.772 121.011 120.200 0.065 0.000 2.343 53 E HA 0.310 4.661 4.350 0.002 0.000 0.269 53 E C 0.065 176.719 176.600 0.090 0.000 1.047 53 E CA -0.405 56.034 56.400 0.065 0.000 0.874 53 E CB 0.704 30.427 29.700 0.038 0.000 1.033 53 E HN 0.132 nan 8.360 nan 0.000 0.409 54 L N 3.182 124.471 121.223 0.110 0.000 2.453 54 L HA 0.343 4.684 4.340 0.002 0.000 0.261 54 L C 0.055 176.987 176.870 0.102 0.000 1.179 54 L CA -0.479 54.454 54.840 0.155 0.000 0.813 54 L CB 0.916 43.078 42.059 0.172 0.000 1.110 54 L HN 0.461 nan 8.230 nan 0.000 0.466 55 V N -1.116 118.872 119.914 0.122 0.000 3.147 55 V HA 0.599 4.720 4.120 0.002 0.000 0.306 55 V C -1.133 175.017 176.094 0.095 0.000 1.209 55 V CA -0.790 61.535 62.300 0.042 0.000 1.023 55 V CB 2.007 33.790 31.823 -0.067 0.000 1.059 55 V HN 0.848 nan 8.190 nan 0.000 0.435 56 E N 1.382 121.589 120.200 0.013 0.000 2.224 56 E HA 0.598 4.949 4.350 0.002 0.000 0.265 56 E C -1.769 174.848 176.600 0.028 0.000 0.878 56 E CA -0.643 55.824 56.400 0.111 0.000 0.759 56 E CB 1.699 31.456 29.700 0.094 0.000 1.164 56 E HN 0.613 nan 8.360 nan 0.000 0.414 57 F N 1.643 121.617 119.950 0.041 0.000 2.370 57 F HA 0.159 4.688 4.527 0.003 0.000 0.319 57 F C 1.934 177.751 175.800 0.029 0.000 1.129 57 F CA -0.248 57.771 58.000 0.031 0.000 1.109 57 F CB 1.313 40.329 39.000 0.028 0.000 1.262 57 F HN 0.493 nan 8.300 nan 0.000 0.534 58 S N 0.379 116.203 115.700 0.206 0.000 2.387 58 S HA -0.213 4.259 4.470 0.002 0.000 0.230 58 S C 2.189 176.858 174.600 0.117 0.000 1.035 58 S CA 2.050 60.324 58.200 0.122 0.000 1.014 58 S CB -0.534 62.724 63.200 0.096 0.000 0.836 58 S HN 0.749 nan 8.310 nan 0.000 0.466 59 S N -0.545 115.239 115.700 0.140 0.000 2.383 59 S HA 0.273 4.745 4.470 0.002 0.000 0.227 59 S C 1.772 176.421 174.600 0.082 0.000 1.026 59 S CA 1.337 59.589 58.200 0.087 0.000 0.981 59 S CB -0.552 62.682 63.200 0.057 0.000 0.818 59 S HN 1.077 nan 8.310 nan 0.000 0.472 60 G N 0.093 108.963 108.800 0.118 0.000 2.705 60 G HA2 -0.139 3.822 3.960 0.002 0.000 0.193 60 G HA3 -0.139 3.822 3.960 0.002 0.000 0.193 60 G C 0.095 175.069 174.900 0.122 0.000 1.015 60 G CA -0.174 44.989 45.100 0.105 0.000 0.743 60 G HN 0.872 nan 8.290 nan 0.000 0.476 61 V N 2.344 122.315 119.914 0.094 0.000 2.763 61 V HA 0.498 4.619 4.120 0.002 0.000 0.306 61 V C 0.405 176.618 176.094 0.198 0.000 1.059 61 V CA 0.516 62.864 62.300 0.079 0.000 1.138 61 V CB 0.956 32.742 31.823 -0.062 0.000 0.940 61 V HN 0.352 nan 8.190 nan 0.000 0.489 62 K N 4.263 124.828 120.400 0.274 0.000 2.238 62 K HA 0.842 5.164 4.320 0.002 0.000 0.239 62 K C -0.084 176.749 176.600 0.388 0.000 0.987 62 K CA -0.230 56.303 56.287 0.410 0.000 0.857 62 K CB 2.007 34.737 32.500 0.384 0.000 1.154 62 K HN 0.927 nan 8.250 nan 0.000 0.439 63 G N 0.503 109.503 108.800 0.332 0.000 2.682 63 G HA2 0.584 4.546 3.960 0.002 0.000 0.290 63 G HA3 0.584 4.546 3.960 0.002 0.000 0.290 63 G C -1.478 173.446 174.900 0.039 0.000 1.425 63 G CA -0.984 44.064 45.100 -0.086 0.000 0.807 63 G HN 0.553 nan 8.290 nan 0.000 0.482 64 M N -0.242 119.292 119.600 -0.109 0.000 2.393 64 M HA 0.806 5.287 4.480 0.002 0.000 0.299 64 M C -0.331 175.984 176.300 0.025 0.000 1.103 64 M CA -1.013 54.322 55.300 0.057 0.000 0.910 64 M CB 2.508 35.216 32.600 0.179 0.000 1.659 64 M HN 0.771 nan 8.290 nan 0.000 0.445 65 A N 4.056 126.900 122.820 0.040 0.000 2.395 65 A HA 0.524 4.845 4.320 0.002 0.000 0.286 65 A C 0.428 178.031 177.584 0.031 0.000 1.193 65 A CA -0.607 51.443 52.037 0.022 0.000 0.852 65 A CB -0.147 18.857 19.000 0.008 0.000 1.118 65 A HN 1.066 nan 8.150 nan 0.000 0.524 66 L N 1.972 123.209 121.223 0.023 0.000 2.357 66 L HA 0.126 4.467 4.340 0.002 0.000 0.211 66 L C 0.383 177.263 176.870 0.017 0.000 1.075 66 L CA 0.237 55.098 54.840 0.035 0.000 0.830 66 L CB -0.099 41.978 42.059 0.029 0.000 0.996 66 L HN 0.569 nan 8.230 nan 0.000 0.467 67 N N 1.135 119.833 118.700 -0.003 0.000 2.408 67 N HA 0.420 5.161 4.740 0.002 0.000 0.280 67 N C -0.931 174.567 175.510 -0.021 0.000 1.002 67 N CA -0.128 52.914 53.050 -0.013 0.000 0.907 67 N CB 2.331 40.804 38.487 -0.023 0.000 1.161 67 N HN 0.026 nan 8.380 nan 0.000 0.488 68 L N 2.500 123.709 121.223 -0.024 0.000 2.387 68 L HA 0.345 4.686 4.340 0.002 0.000 0.259 68 L C 0.279 177.120 176.870 -0.049 0.000 1.050 68 L CA -0.410 54.407 54.840 -0.038 0.000 0.922 68 L CB 0.643 42.684 42.059 -0.030 0.000 1.280 68 L HN 0.288 nan 8.230 nan 0.000 0.449 69 E N 2.558 122.720 120.200 -0.063 0.000 2.283 69 E HA 0.228 4.579 4.350 0.002 0.000 0.271 69 E C -1.612 174.930 176.600 -0.096 0.000 1.031 69 E CA -1.818 54.542 56.400 -0.067 0.000 0.868 69 E CB 1.175 30.839 29.700 -0.060 0.000 1.094 69 E HN 0.229 nan 8.360 nan 0.000 0.401 70 P HA -0.157 nan 4.420 nan 0.000 0.218 70 P C 1.005 178.220 177.300 -0.141 0.000 1.148 70 P CA 1.222 64.269 63.100 -0.088 0.000 0.822 70 P CB 0.214 31.883 31.700 -0.051 0.000 0.784 71 G N -1.194 107.518 108.800 -0.147 0.000 2.497 71 G HA2 0.011 3.972 3.960 0.002 0.000 0.210 71 G HA3 0.011 3.972 3.960 0.002 0.000 0.210 71 G C 0.568 175.174 174.900 -0.491 0.000 1.177 71 G CA 0.186 45.156 45.100 -0.218 0.000 0.822 71 G HN 0.410 nan 8.290 nan 0.000 0.550 72 Q N -1.069 118.564 119.800 -0.279 0.000 2.633 72 Q HA 0.710 5.051 4.340 0.002 0.000 0.292 72 Q C -1.831 174.070 176.000 -0.165 0.000 1.089 72 Q CA -0.930 54.719 55.803 -0.256 0.000 0.811 72 Q CB 2.582 31.283 28.738 -0.061 0.000 1.472 72 Q HN -0.021 nan 8.270 nan 0.000 0.464 73 V N 0.462 120.310 119.914 -0.110 0.000 2.525 73 V HA 0.556 4.677 4.120 0.002 0.000 0.299 73 V C -0.027 176.051 176.094 -0.028 0.000 1.034 73 V CA -0.576 61.682 62.300 -0.070 0.000 0.863 73 V CB 1.503 33.281 31.823 -0.075 0.000 0.999 73 V HN 0.872 nan 8.190 nan 0.000 0.423 74 G N 5.200 113.988 108.800 -0.021 0.000 2.355 74 G HA2 0.644 4.605 3.960 0.002 0.000 0.276 74 G HA3 0.644 4.605 3.960 0.002 0.000 0.276 74 G C -0.629 174.271 174.900 0.001 0.000 1.198 74 G CA -0.175 44.920 45.100 -0.007 0.000 0.876 74 G HN 0.627 nan 8.290 nan 0.000 0.478 75 I N 2.879 123.462 120.570 0.022 0.000 2.478 75 I HA 0.213 4.385 4.170 0.002 0.000 0.287 75 I C 0.385 176.502 176.117 0.001 0.000 1.042 75 I CA -1.173 60.147 61.300 0.032 0.000 1.067 75 I CB 2.111 40.172 38.000 0.103 0.000 1.233 75 I HN 0.426 nan 8.210 nan 0.000 0.431 76 V N 4.949 124.819 119.914 -0.074 0.000 3.003 76 V HA 0.485 4.606 4.120 0.002 0.000 0.305 76 V C -0.167 175.763 176.094 -0.272 0.000 1.078 76 V CA -0.457 61.751 62.300 -0.153 0.000 1.083 76 V CB 1.239 32.961 31.823 -0.168 0.000 1.039 76 V HN 0.546 nan 8.190 nan 0.000 0.481 77 L N 1.997 123.051 121.223 -0.282 0.000 2.334 77 L HA 0.497 4.838 4.340 0.002 0.000 0.273 77 L C 0.142 176.818 176.870 -0.323 0.000 1.013 77 L CA -0.441 54.206 54.840 -0.323 0.000 0.816 77 L CB 1.757 43.675 42.059 -0.235 0.000 1.278 77 L HN 0.626 nan 8.230 nan 0.000 0.431 78 F N 0.312 120.266 119.950 0.007 0.000 2.727 78 F HA 0.298 4.826 4.527 0.002 0.000 0.302 78 F C 1.228 177.028 175.800 0.000 0.000 1.097 78 F CA -0.369 57.646 58.000 0.024 0.000 1.330 78 F CB 0.347 39.374 39.000 0.044 0.000 1.084 78 F HN 0.458 nan 8.300 nan 0.000 0.578 79 G N -1.169 107.683 108.800 0.088 0.000 2.949 79 G HA2 0.422 4.383 3.960 0.002 0.000 0.285 79 G HA3 0.422 4.383 3.960 0.002 0.000 0.285 79 G C -0.802 174.083 174.900 -0.024 0.000 1.395 79 G CA -0.717 44.405 45.100 0.037 0.000 0.901 79 G HN -0.132 nan 8.290 nan 0.000 0.519 80 S N 0.600 116.287 115.700 -0.022 0.000 2.558 80 S HA 0.071 4.542 4.470 0.002 0.000 0.291 80 S C 1.081 175.636 174.600 -0.075 0.000 1.306 80 S CA 0.398 58.576 58.200 -0.037 0.000 1.056 80 S CB 0.733 63.919 63.200 -0.023 0.000 0.836 80 S HN 0.713 nan 8.310 nan 0.000 0.504 81 D N 1.929 122.284 120.400 -0.075 0.000 2.336 81 D HA -0.066 4.576 4.640 0.002 0.000 0.229 81 D C 1.351 177.608 176.300 -0.072 0.000 1.061 81 D CA -0.018 53.924 54.000 -0.098 0.000 0.875 81 D CB -0.034 40.718 40.800 -0.080 0.000 0.904 81 D HN 0.530 nan 8.370 nan 0.000 0.525 82 R N 0.614 121.082 120.500 -0.053 0.000 2.153 82 R HA 0.036 4.377 4.340 0.002 0.000 0.218 82 R C 2.029 178.308 176.300 -0.036 0.000 1.072 82 R CA 0.240 56.319 56.100 -0.035 0.000 0.990 82 R CB -0.078 30.208 30.300 -0.023 0.000 0.889 82 R HN 0.164 nan 8.270 nan 0.000 0.452 83 L N 0.723 121.914 121.223 -0.054 0.000 2.179 83 L HA 0.052 4.394 4.340 0.002 0.000 0.208 83 L C 0.514 177.354 176.870 -0.051 0.000 1.096 83 L CA 0.235 55.047 54.840 -0.047 0.000 0.779 83 L CB 0.128 42.154 42.059 -0.055 0.000 0.922 83 L HN -0.064 nan 8.230 nan 0.000 0.443 84 V N 1.161 121.014 119.914 -0.102 0.000 2.461 84 V HA 0.144 4.265 4.120 0.002 0.000 0.275 84 V C 0.196 176.285 176.094 -0.009 0.000 1.047 84 V CA -0.226 62.026 62.300 -0.080 0.000 0.955 84 V CB 1.044 32.730 31.823 -0.228 0.000 0.988 84 V HN 0.199 nan 8.190 nan 0.000 0.471 85 K N 2.647 123.072 120.400 0.041 0.000 2.316 85 K HA 0.523 4.845 4.320 0.002 0.000 0.234 85 K C -0.371 176.265 176.600 0.059 0.000 1.054 85 K CA -0.930 55.380 56.287 0.038 0.000 0.879 85 K CB 1.849 34.369 32.500 0.033 0.000 1.252 85 K HN 0.699 nan 8.250 nan 0.000 0.471 86 E N -0.099 120.126 120.200 0.042 0.000 2.313 86 E HA 0.157 4.508 4.350 0.002 0.000 0.276 86 E C 0.376 177.000 176.600 0.041 0.000 1.031 86 E CA 0.565 56.991 56.400 0.043 0.000 0.857 86 E CB 0.574 30.290 29.700 0.027 0.000 1.040 86 E HN 0.732 nan 8.360 nan 0.000 0.408 87 G N 3.582 112.408 108.800 0.043 0.000 2.212 87 G HA2 -0.365 3.596 3.960 0.002 0.000 0.266 87 G HA3 -0.365 3.596 3.960 0.002 0.000 0.266 87 G C 0.298 175.223 174.900 0.040 0.000 0.978 87 G CA 0.594 45.712 45.100 0.030 0.000 0.632 87 G HN 0.671 nan 8.290 nan 0.000 0.537 88 E N 0.115 120.354 120.200 0.065 0.000 2.437 88 E HA 0.311 4.662 4.350 0.002 0.000 0.263 88 E C 0.327 176.962 176.600 0.060 0.000 1.030 88 E CA -0.586 55.861 56.400 0.080 0.000 0.934 88 E CB 0.268 30.049 29.700 0.135 0.000 0.943 88 E HN 0.369 nan 8.360 nan 0.000 0.444 89 L N 4.803 126.050 121.223 0.040 0.000 2.375 89 L HA 0.435 4.776 4.340 0.002 0.000 0.271 89 L C -1.020 175.814 176.870 -0.059 0.000 1.107 89 L CA -0.212 54.626 54.840 -0.004 0.000 0.806 89 L CB 1.580 43.639 42.059 0.001 0.000 1.146 89 L HN 0.359 nan 8.230 nan 0.000 0.447 90 V N 5.310 125.140 119.914 -0.140 0.000 2.760 90 V HA 0.640 4.761 4.120 0.002 0.000 0.309 90 V C -1.129 174.854 176.094 -0.186 0.000 1.077 90 V CA -0.586 61.537 62.300 -0.294 0.000 0.910 90 V CB 2.023 33.475 31.823 -0.618 0.000 1.008 90 V HN 0.969 nan 8.190 nan 0.000 0.424 91 K N 5.508 125.816 120.400 -0.154 0.000 2.328 91 K HA 0.724 5.046 4.320 0.002 0.000 0.246 91 K C -0.471 176.086 176.600 -0.071 0.000 0.955 91 K CA -1.047 55.190 56.287 -0.084 0.000 0.817 91 K CB 2.442 34.917 32.500 -0.042 0.000 1.208 91 K HN 0.610 nan 8.250 nan 0.000 0.432 92 R N -0.014 120.459 120.500 -0.044 0.000 2.801 92 R HA 0.072 4.413 4.340 0.002 0.000 0.273 92 R C 0.757 177.055 176.300 -0.004 0.000 1.080 92 R CA 0.554 56.639 56.100 -0.025 0.000 1.197 92 R CB 0.376 30.666 30.300 -0.017 0.000 1.109 92 R HN 0.984 nan 8.270 nan 0.000 0.535 93 T N -3.663 110.898 114.554 0.011 0.000 2.986 93 T HA 0.163 4.514 4.350 0.002 0.000 0.264 93 T C 1.275 175.986 174.700 0.019 0.000 0.964 93 T CA 0.243 62.357 62.100 0.023 0.000 0.895 93 T CB 0.625 69.519 68.868 0.043 0.000 1.163 93 T HN 0.801 nan 8.240 nan 0.000 0.517 94 G N 2.166 110.975 108.800 0.015 0.000 2.212 94 G HA2 -0.242 3.720 3.960 0.002 0.000 0.267 94 G HA3 -0.242 3.720 3.960 0.002 0.000 0.267 94 G C -0.223 174.687 174.900 0.016 0.000 1.002 94 G CA 0.307 45.414 45.100 0.012 0.000 0.729 94 G HN 0.675 nan 8.290 nan 0.000 0.517 95 N N -0.318 118.396 118.700 0.024 0.000 2.260 95 N HA 0.494 5.235 4.740 0.002 0.000 0.293 95 N C 0.120 175.652 175.510 0.035 0.000 1.058 95 N CA -0.739 52.326 53.050 0.024 0.000 0.824 95 N CB 1.516 40.016 38.487 0.021 0.000 1.551 95 N HN -0.027 nan 8.380 nan 0.000 0.475 96 I N 0.927 121.514 120.570 0.030 0.000 2.945 96 I HA 0.135 4.306 4.170 0.002 0.000 0.292 96 I C 0.982 177.122 176.117 0.039 0.000 1.093 96 I CA -0.595 60.727 61.300 0.038 0.000 1.336 96 I CB 0.302 38.316 38.000 0.023 0.000 1.435 96 I HN 0.181 nan 8.210 nan 0.000 0.593 97 V N 4.965 124.913 119.914 0.056 0.000 2.539 97 V HA -0.084 4.037 4.120 0.002 0.000 0.294 97 V C 0.234 176.333 176.094 0.008 0.000 0.994 97 V CA 0.330 62.656 62.300 0.044 0.000 1.169 97 V CB -1.322 30.539 31.823 0.063 0.000 0.898 97 V HN 0.847 nan 8.190 nan 0.000 0.471 98 D N 4.242 124.639 120.400 -0.005 0.000 2.575 98 D HA 0.599 5.241 4.640 0.002 0.000 0.236 98 D C -0.973 175.309 176.300 -0.030 0.000 1.075 98 D CA -0.631 53.361 54.000 -0.015 0.000 0.860 98 D CB 2.540 43.333 40.800 -0.011 0.000 1.475 98 D HN 0.323 nan 8.370 nan 0.000 0.474 99 V N 0.971 120.866 119.914 -0.032 0.000 2.789 99 V HA 0.510 4.631 4.120 0.002 0.000 0.311 99 V C -2.730 173.328 176.094 -0.060 0.000 1.073 99 V CA -2.139 60.133 62.300 -0.047 0.000 0.921 99 V CB 2.525 34.323 31.823 -0.041 0.000 1.009 99 V HN 0.505 nan 8.190 nan 0.000 0.426 100 P HA 0.284 nan 4.420 nan 0.000 0.276 100 P C -0.687 176.513 177.300 -0.166 0.000 1.235 100 P CA 0.229 63.262 63.100 -0.112 0.000 0.772 100 P CB 1.370 33.006 31.700 -0.106 0.000 0.871 101 V N 0.159 119.930 119.914 -0.238 0.000 3.158 101 V HA 1.023 5.145 4.120 0.002 0.000 0.315 101 V C 0.139 175.782 176.094 -0.750 0.000 1.148 101 V CA -0.355 61.706 62.300 -0.398 0.000 1.042 101 V CB 1.167 32.809 31.823 -0.302 0.000 1.101 101 V HN 0.966 nan 8.190 nan 0.000 0.448 102 G N 0.551 108.589 108.800 -1.270 0.000 2.381 102 G HA2 0.128 4.089 3.960 0.002 0.000 0.672 102 G HA3 0.128 4.089 3.960 0.002 0.000 0.672 102 G C -2.578 171.619 174.900 -1.172 0.000 1.324 102 G CA -0.064 43.887 45.100 -1.915 0.000 0.975 102 G HN 0.782 nan 8.290 nan 0.000 0.593 103 P HA 0.090 nan 4.420 nan 0.000 0.245 103 P C 1.591 178.771 177.300 -0.200 0.000 1.212 103 P CA 1.374 64.276 63.100 -0.331 0.000 0.774 103 P CB 0.090 31.727 31.700 -0.106 0.000 0.999 104 G N 0.575 109.225 108.800 -0.250 0.000 2.484 104 G HA2 -0.129 3.832 3.960 0.002 0.000 0.218 104 G HA3 -0.129 3.832 3.960 0.002 0.000 0.218 104 G C 1.514 176.346 174.900 -0.114 0.000 1.130 104 G CA 0.105 45.115 45.100 -0.150 0.000 0.784 104 G HN 0.226 nan 8.290 nan 0.000 0.543 105 L N -0.067 121.076 121.223 -0.133 0.000 2.201 105 L HA 0.103 4.444 4.340 0.002 0.000 0.212 105 L C 0.604 177.458 176.870 -0.026 0.000 1.105 105 L CA -0.371 54.423 54.840 -0.077 0.000 0.775 105 L CB -0.452 41.559 42.059 -0.080 0.000 0.913 105 L HN 0.071 nan 8.230 nan 0.000 0.440 106 L N 1.198 122.414 121.223 -0.012 0.000 2.660 106 L HA 0.040 4.381 4.340 0.002 0.000 0.272 106 L C 1.243 178.114 176.870 0.001 0.000 1.194 106 L CA 1.504 56.353 54.840 0.015 0.000 0.945 106 L CB -0.423 41.639 42.059 0.006 0.000 1.212 106 L HN 0.320 nan 8.230 nan 0.000 0.490 107 G N 1.727 110.525 108.800 -0.002 0.000 2.159 107 G HA2 -0.187 3.774 3.960 0.002 0.000 0.227 107 G HA3 -0.187 3.774 3.960 0.002 0.000 0.227 107 G C 0.516 175.405 174.900 -0.018 0.000 0.986 107 G CA -0.448 44.641 45.100 -0.019 0.000 0.651 107 G HN 0.415 nan 8.290 nan 0.000 0.523 108 R N -0.913 119.579 120.500 -0.012 0.000 2.893 108 R HA 0.853 5.195 4.340 0.002 0.000 0.245 108 R C -0.426 175.872 176.300 -0.004 0.000 1.192 108 R CA -0.833 55.259 56.100 -0.013 0.000 1.077 108 R CB 1.265 31.552 30.300 -0.021 0.000 1.253 108 R HN 0.376 nan 8.270 nan 0.000 0.505 109 V N 1.516 121.428 119.914 -0.004 0.000 2.509 109 V HA 0.320 4.441 4.120 0.002 0.000 0.289 109 V C -0.356 175.736 176.094 -0.003 0.000 1.026 109 V CA -0.818 61.485 62.300 0.005 0.000 0.872 109 V CB 1.655 33.484 31.823 0.010 0.000 1.017 109 V HN 0.583 nan 8.190 nan 0.000 0.436 110 V N 1.171 121.082 119.914 -0.005 0.000 3.019 110 V HA 0.828 4.949 4.120 0.002 0.000 0.317 110 V C -0.335 175.750 176.094 -0.015 0.000 1.094 110 V CA -0.691 61.599 62.300 -0.016 0.000 1.000 110 V CB 2.207 34.013 31.823 -0.027 0.000 1.060 110 V HN 0.794 nan 8.190 nan 0.000 0.443 111 D N 1.868 122.253 120.400 -0.024 0.000 2.466 111 D HA 0.457 5.098 4.640 0.002 0.000 0.262 111 D C 1.256 177.531 176.300 -0.041 0.000 1.177 111 D CA 0.031 54.015 54.000 -0.027 0.000 1.035 111 D CB 1.776 42.559 40.800 -0.028 0.000 1.105 111 D HN 0.815 nan 8.370 nan 0.000 0.551 112 A N -0.013 122.781 122.820 -0.042 0.000 1.927 112 A HA -0.185 4.137 4.320 0.002 0.000 0.220 112 A C 2.456 179.992 177.584 -0.080 0.000 1.185 112 A CA 1.618 53.626 52.037 -0.049 0.000 0.639 112 A CB -0.995 17.984 19.000 -0.035 0.000 0.820 112 A HN 0.597 nan 8.150 nan 0.000 0.451 113 L N -2.206 118.944 121.223 -0.121 0.000 2.109 113 L HA 0.107 4.448 4.340 0.002 0.000 0.207 113 L C 1.818 178.634 176.870 -0.091 0.000 1.086 113 L CA 0.917 55.672 54.840 -0.142 0.000 0.760 113 L CB -0.358 41.587 42.059 -0.191 0.000 0.910 113 L HN 0.649 nan 8.230 nan 0.000 0.437 114 G N -0.645 108.112 108.800 -0.072 0.000 2.147 114 G HA2 -0.177 3.785 3.960 0.002 0.000 0.128 114 G HA3 -0.177 3.785 3.960 0.002 0.000 0.128 114 G C -0.250 174.617 174.900 -0.056 0.000 1.026 114 G CA -0.633 44.431 45.100 -0.061 0.000 0.693 114 G HN 0.217 nan 8.290 nan 0.000 0.499 115 N N 1.481 120.150 118.700 -0.052 0.000 2.508 115 N HA 0.511 5.252 4.740 0.002 0.000 0.285 115 N C -2.562 172.929 175.510 -0.033 0.000 1.144 115 N CA -1.216 51.809 53.050 -0.042 0.000 0.978 115 N CB 1.617 40.081 38.487 -0.039 0.000 1.180 115 N HN 0.142 nan 8.380 nan 0.000 0.484 116 P HA 0.188 nan 4.420 nan 0.000 0.275 116 P C 0.368 177.658 177.300 -0.016 0.000 1.227 116 P CA -0.042 63.045 63.100 -0.022 0.000 0.781 116 P CB 0.761 32.448 31.700 -0.022 0.000 0.906 117 I N -0.662 119.902 120.570 -0.011 0.000 4.442 117 I HA 0.164 4.335 4.170 0.002 0.000 0.331 117 I C 0.509 176.624 176.117 -0.003 0.000 1.364 117 I CA -0.161 61.136 61.300 -0.006 0.000 1.207 117 I CB 0.171 38.170 38.000 -0.002 0.000 1.298 117 I HN 0.050 nan 8.210 nan 0.000 0.463 118 D N 1.647 122.044 120.400 -0.006 0.000 2.305 118 D HA 0.158 4.800 4.640 0.002 0.000 0.206 118 D C 1.607 177.903 176.300 -0.007 0.000 0.974 118 D CA 0.927 54.924 54.000 -0.005 0.000 0.871 118 D CB -0.074 40.721 40.800 -0.007 0.000 0.947 118 D HN 0.423 nan 8.370 nan 0.000 0.516 119 G N 0.550 109.345 108.800 -0.008 0.000 2.303 119 G HA2 -0.293 3.668 3.960 0.002 0.000 0.260 119 G HA3 -0.293 3.668 3.960 0.002 0.000 0.260 119 G C 0.399 175.294 174.900 -0.009 0.000 1.106 119 G CA 0.160 45.255 45.100 -0.008 0.000 0.900 119 G HN 0.404 nan 8.290 nan 0.000 0.495 120 K N -0.233 120.160 120.400 -0.012 0.000 2.438 120 K HA 0.487 4.809 4.320 0.002 0.000 0.205 120 K C 1.255 177.846 176.600 -0.015 0.000 1.033 120 K CA 0.248 56.527 56.287 -0.013 0.000 1.089 120 K CB 0.914 33.405 32.500 -0.015 0.000 0.857 120 K HN 1.627 nan 8.250 nan 0.000 0.522 121 G N 2.788 111.579 108.800 -0.014 0.000 2.592 121 G HA2 -0.158 3.803 3.960 0.002 0.000 0.684 121 G HA3 -0.158 3.803 3.960 0.002 0.000 0.684 121 G C -2.866 172.022 174.900 -0.020 0.000 1.291 121 G CA -1.224 43.867 45.100 -0.016 0.000 0.891 121 G HN -0.019 nan 8.290 nan 0.000 0.544 122 P HA 0.463 nan 4.420 nan 0.000 0.271 122 P C 0.284 177.563 177.300 -0.034 0.000 1.218 122 P CA -0.148 62.937 63.100 -0.026 0.000 0.780 122 P CB 0.597 32.282 31.700 -0.024 0.000 0.901 123 I N 1.596 122.140 120.570 -0.042 0.000 2.662 123 I HA 0.099 4.270 4.170 0.002 0.000 0.291 123 I C 0.212 176.291 176.117 -0.064 0.000 1.046 123 I CA 0.049 61.315 61.300 -0.056 0.000 1.361 123 I CB 0.314 38.274 38.000 -0.066 0.000 1.429 123 I HN 0.199 nan 8.210 nan 0.000 0.558 124 D N 4.709 125.062 120.400 -0.077 0.000 2.479 124 D HA 0.457 5.098 4.640 0.002 0.000 0.247 124 D C -0.212 176.012 176.300 -0.126 0.000 1.119 124 D CA -0.051 53.899 54.000 -0.083 0.000 0.922 124 D CB 1.187 41.947 40.800 -0.067 0.000 1.014 124 D HN 0.561 nan 8.370 nan 0.000 0.510 125 A N 0.944 123.682 122.820 -0.136 0.000 2.279 125 A HA 0.690 5.011 4.320 0.002 0.000 0.303 125 A C 0.898 178.375 177.584 -0.177 0.000 1.108 125 A CA -0.558 51.359 52.037 -0.200 0.000 0.830 125 A CB 1.016 19.902 19.000 -0.190 0.000 1.106 125 A HN 0.469 nan 8.150 nan 0.000 0.493 126 A N 0.258 122.930 122.820 -0.247 0.000 2.460 126 A HA 0.584 4.905 4.320 0.002 0.000 0.258 126 A C 0.870 178.417 177.584 -0.062 0.000 1.300 126 A CA 0.776 52.734 52.037 -0.130 0.000 0.913 126 A CB -0.881 18.058 19.000 -0.103 0.000 1.031 126 A HN 2.518 nan 8.150 nan 0.000 0.512 127 G N -0.729 108.012 108.800 -0.098 0.000 2.369 127 G HA2 0.321 4.282 3.960 0.002 0.000 0.307 127 G HA3 0.321 4.282 3.960 0.002 0.000 0.307 127 G C -1.185 173.671 174.900 -0.072 0.000 1.327 127 G CA -1.111 43.961 45.100 -0.046 0.000 0.963 127 G HN 0.349 nan 8.290 nan 0.000 0.590 128 R N -0.796 119.683 120.500 -0.035 0.000 2.892 128 R HA 0.854 5.195 4.340 0.002 0.000 0.265 128 R C -0.864 175.430 176.300 -0.011 0.000 1.025 128 R CA -0.816 55.261 56.100 -0.038 0.000 0.982 128 R CB 2.222 32.503 30.300 -0.031 0.000 1.185 128 R HN 0.538 nan 8.270 nan 0.000 0.484 129 S N 0.525 116.218 115.700 -0.012 0.000 2.540 129 S HA 0.403 4.874 4.470 0.002 0.000 0.275 129 S C -0.746 173.852 174.600 -0.002 0.000 1.123 129 S CA -0.912 57.291 58.200 0.005 0.000 0.907 129 S CB 2.100 65.315 63.200 0.025 0.000 1.081 129 S HN 0.388 nan 8.310 nan 0.000 0.476 130 R N 0.945 121.444 120.500 -0.003 0.000 2.590 130 R HA 0.247 4.589 4.340 0.002 0.000 0.274 130 R C 1.431 177.720 176.300 -0.019 0.000 1.061 130 R CA 0.138 56.231 56.100 -0.012 0.000 1.081 130 R CB 0.239 30.529 30.300 -0.017 0.000 0.984 130 R HN 0.828 nan 8.270 nan 0.000 0.448 131 A N 3.385 126.189 122.820 -0.027 0.000 1.948 131 A HA -0.158 4.163 4.320 0.002 0.000 0.220 131 A C 0.533 178.050 177.584 -0.111 0.000 1.177 131 A CA 1.379 53.397 52.037 -0.033 0.000 0.636 131 A CB 0.037 19.014 19.000 -0.040 0.000 0.815 131 A HN 0.563 nan 8.150 nan 0.000 0.449 132 Q N 0.238 119.950 119.800 -0.148 0.000 2.398 132 Q HA 0.508 4.849 4.340 0.002 0.000 0.251 132 Q C -1.282 174.651 176.000 -0.112 0.000 0.999 132 Q CA -0.066 55.605 55.803 -0.219 0.000 0.874 132 Q CB 1.407 30.009 28.738 -0.227 0.000 1.215 132 Q HN 0.165 nan 8.270 nan 0.000 0.470 133 V N 2.959 122.820 119.914 -0.088 0.000 2.680 133 V HA 0.351 4.473 4.120 0.002 0.000 0.309 133 V C 0.049 176.122 176.094 -0.036 0.000 1.052 133 V CA -1.082 61.196 62.300 -0.037 0.000 0.908 133 V CB 2.154 33.977 31.823 -0.001 0.000 1.001 133 V HN 0.473 nan 8.190 nan 0.000 0.431 134 K N 2.809 123.196 120.400 -0.021 0.000 2.298 134 K HA 0.535 4.856 4.320 0.002 0.000 0.280 134 K C 0.322 176.921 176.600 -0.001 0.000 1.032 134 K CA 0.009 56.288 56.287 -0.013 0.000 0.958 134 K CB 1.274 33.773 32.500 -0.001 0.000 0.978 134 K HN 0.853 nan 8.250 nan 0.000 0.472 135 A N 4.995 127.814 122.820 -0.001 0.000 2.466 135 A HA 0.252 4.574 4.320 0.002 0.000 0.238 135 A C -1.892 175.699 177.584 0.013 0.000 1.074 135 A CA -0.889 51.154 52.037 0.009 0.000 0.774 135 A CB -0.672 18.332 19.000 0.006 0.000 1.015 135 A HN 0.429 nan 8.150 nan 0.000 0.498 136 P HA 0.210 nan 4.420 nan 0.000 0.265 136 P C 0.689 177.999 177.300 0.016 0.000 1.193 136 P CA 0.660 63.769 63.100 0.015 0.000 0.765 136 P CB 0.438 32.149 31.700 0.017 0.000 0.823 137 G N 2.249 111.057 108.800 0.014 0.000 2.683 137 G HA2 0.039 4.001 3.960 0.002 0.000 0.260 137 G HA3 0.039 4.001 3.960 0.002 0.000 0.260 137 G C 1.131 176.040 174.900 0.016 0.000 1.238 137 G CA -0.542 44.567 45.100 0.015 0.000 0.934 137 G HN 0.372 nan 8.290 nan 0.000 0.534 138 I N -0.289 120.291 120.570 0.016 0.000 2.226 138 I HA -0.113 4.058 4.170 0.002 0.000 0.245 138 I C 2.604 178.728 176.117 0.013 0.000 1.100 138 I CA 1.012 62.322 61.300 0.016 0.000 1.374 138 I CB -1.118 36.891 38.000 0.016 0.000 1.057 138 I HN 0.350 nan 8.210 nan 0.000 0.413 139 L N 1.881 123.110 121.223 0.010 0.000 2.068 139 L HA 0.050 4.391 4.340 0.002 0.000 0.204 139 L C -1.059 175.815 176.870 0.007 0.000 1.076 139 L CA 1.652 56.496 54.840 0.007 0.000 0.753 139 L CB -1.880 40.182 42.059 0.005 0.000 0.910 139 L HN 0.076 nan 8.230 nan 0.000 0.439 140 P HA 0.111 nan 4.420 nan 0.000 0.238 140 P C -0.798 176.510 177.300 0.012 0.000 1.714 140 P CA 0.405 63.509 63.100 0.007 0.000 0.908 140 P CB -0.160 31.544 31.700 0.005 0.000 1.893 141 R N 0.156 120.665 120.500 0.014 0.000 2.817 141 R HA 0.610 4.952 4.340 0.002 0.000 0.268 141 R C -0.232 176.081 176.300 0.023 0.000 1.027 141 R CA -0.934 55.179 56.100 0.022 0.000 0.928 141 R CB 2.558 32.871 30.300 0.023 0.000 1.228 141 R HN 0.016 nan 8.270 nan 0.000 0.469 142 R N 0.120 120.642 120.500 0.036 0.000 2.673 142 R HA 0.248 4.589 4.340 0.002 0.000 0.281 142 R C -0.757 175.576 176.300 0.054 0.000 0.991 142 R CA -0.747 55.375 56.100 0.036 0.000 0.896 142 R CB 2.403 32.734 30.300 0.051 0.000 1.201 142 R HN 0.830 nan 8.270 nan 0.000 0.457 143 S N 0.824 116.544 115.700 0.033 0.000 2.596 143 S HA 0.030 4.501 4.470 0.002 0.000 0.298 143 S C 0.687 175.358 174.600 0.117 0.000 1.255 143 S CA -0.748 57.479 58.200 0.045 0.000 1.083 143 S CB 0.213 63.421 63.200 0.013 0.000 0.837 143 S HN 0.325 nan 8.310 nan 0.000 0.499 144 V N 5.489 125.459 119.914 0.094 0.000 2.644 144 V HA 0.047 4.168 4.120 0.002 0.000 0.305 144 V C 1.557 177.735 176.094 0.140 0.000 1.053 144 V CA 0.701 63.056 62.300 0.092 0.000 1.186 144 V CB -0.690 31.143 31.823 0.017 0.000 0.895 144 V HN 1.160 nan 8.190 nan 0.000 0.490 145 H N 1.194 120.234 119.070 -0.051 0.000 3.726 145 H HA 0.310 4.867 4.556 0.002 0.000 0.262 145 H C 0.035 175.311 175.328 -0.087 0.000 1.181 145 H CA -0.432 55.582 56.048 -0.058 0.000 1.143 145 H CB 0.449 30.184 29.762 -0.045 0.000 1.627 145 H HN 0.647 nan 8.280 nan 0.000 0.750 146 E N 4.973 124.869 120.200 -0.506 0.000 2.081 146 E HA 0.278 4.629 4.350 0.002 0.000 0.276 146 E C -2.559 173.846 176.600 -0.325 0.000 0.950 146 E CA -2.082 54.036 56.400 -0.471 0.000 0.776 146 E CB 2.067 31.402 29.700 -0.608 0.000 1.094 146 E HN 0.254 nan 8.360 nan 0.000 0.402 147 P HA -0.023 nan 4.420 nan 0.000 0.269 147 P C -0.280 176.856 177.300 -0.274 0.000 1.215 147 P CA -0.170 62.803 63.100 -0.212 0.000 0.780 147 P CB 0.934 32.534 31.700 -0.168 0.000 0.898 148 V N 3.501 123.292 119.914 -0.206 0.000 2.235 148 V HA 0.146 4.268 4.120 0.002 0.000 0.266 148 V C 0.620 176.634 176.094 -0.133 0.000 1.055 148 V CA -0.321 61.853 62.300 -0.210 0.000 0.844 148 V CB -0.026 31.709 31.823 -0.147 0.000 1.097 148 V HN 0.485 nan 8.190 nan 0.000 0.453 149 Q N 1.801 121.510 119.800 -0.152 0.000 2.244 149 Q HA 0.073 4.414 4.340 0.002 0.000 0.278 149 Q C 1.490 177.547 176.000 0.095 0.000 1.093 149 Q CA 0.512 56.328 55.803 0.021 0.000 0.916 149 Q CB 0.866 29.712 28.738 0.181 0.000 1.159 149 Q HN 0.895 nan 8.270 nan 0.000 0.384 150 T N -1.043 113.549 114.554 0.062 0.000 3.067 150 T HA 0.154 4.505 4.350 0.002 0.000 0.257 150 T C 1.385 176.129 174.700 0.073 0.000 1.105 150 T CA 0.317 62.453 62.100 0.060 0.000 1.104 150 T CB 0.163 69.049 68.868 0.029 0.000 0.925 150 T HN 0.843 nan 8.240 nan 0.000 0.498 151 G N 1.288 110.138 108.800 0.083 0.000 2.179 151 G HA2 -0.202 3.759 3.960 0.002 0.000 0.260 151 G HA3 -0.202 3.759 3.960 0.002 0.000 0.260 151 G C -0.080 174.844 174.900 0.041 0.000 0.977 151 G CA 0.170 45.309 45.100 0.065 0.000 0.641 151 G HN 0.626 nan 8.290 nan 0.000 0.533 152 L N 0.350 121.594 121.223 0.036 0.000 2.272 152 L HA 0.399 4.741 4.340 0.002 0.000 0.289 152 L C 1.658 178.546 176.870 0.029 0.000 1.032 152 L CA -0.851 54.005 54.840 0.025 0.000 0.810 152 L CB 1.257 43.327 42.059 0.018 0.000 1.205 152 L HN 0.074 nan 8.230 nan 0.000 0.422 153 K N 2.461 122.878 120.400 0.029 0.000 2.057 153 K HA -0.143 4.178 4.320 0.002 0.000 0.207 153 K C 1.880 178.499 176.600 0.032 0.000 1.049 153 K CA 1.538 57.844 56.287 0.033 0.000 0.931 153 K CB -0.102 32.417 32.500 0.033 0.000 0.714 153 K HN 0.764 nan 8.250 nan 0.000 0.440 154 A N 0.925 123.763 122.820 0.029 0.000 2.172 154 A HA -0.041 4.280 4.320 0.002 0.000 0.216 154 A C 2.138 179.741 177.584 0.032 0.000 1.154 154 A CA 1.001 53.056 52.037 0.031 0.000 0.701 154 A CB -0.229 18.789 19.000 0.029 0.000 0.789 154 A HN 0.078 nan 8.150 nan 0.000 0.465 155 V N -0.417 119.514 119.914 0.029 0.000 2.484 155 V HA -0.062 4.059 4.120 0.002 0.000 0.236 155 V C 1.754 177.863 176.094 0.024 0.000 1.062 155 V CA 1.262 63.578 62.300 0.027 0.000 1.081 155 V CB -0.658 31.179 31.823 0.023 0.000 0.751 155 V HN 0.419 nan 8.190 nan 0.000 0.484 156 D N 0.909 121.325 120.400 0.025 0.000 2.309 156 D HA -0.086 4.555 4.640 0.002 0.000 0.212 156 D C 1.914 178.228 176.300 0.025 0.000 0.968 156 D CA 1.516 55.530 54.000 0.022 0.000 0.882 156 D CB 0.144 40.963 40.800 0.031 0.000 0.918 156 D HN 0.467 nan 8.370 nan 0.000 0.503 157 A N 0.023 122.861 122.820 0.031 0.000 1.901 157 A HA 0.104 4.426 4.320 0.002 0.000 0.210 157 A C 2.235 179.839 177.584 0.032 0.000 1.208 157 A CA 0.255 52.313 52.037 0.035 0.000 0.644 157 A CB -0.178 18.848 19.000 0.042 0.000 0.863 157 A HN 0.091 nan 8.150 nan 0.000 0.454 158 L N -0.776 120.466 121.223 0.032 0.000 2.187 158 L HA 0.127 4.468 4.340 0.002 0.000 0.197 158 L C 0.048 176.934 176.870 0.026 0.000 1.090 158 L CA 0.493 55.352 54.840 0.031 0.000 0.781 158 L CB -0.088 41.993 42.059 0.037 0.000 0.956 158 L HN 0.058 nan 8.230 nan 0.000 0.463 159 V N 2.336 122.266 119.914 0.026 0.000 2.239 159 V HA 0.268 4.390 4.120 0.002 0.000 0.267 159 V C -2.287 173.815 176.094 0.014 0.000 1.056 159 V CA -1.504 60.810 62.300 0.023 0.000 0.830 159 V CB 0.423 32.264 31.823 0.030 0.000 1.090 159 V HN 0.076 nan 8.190 nan 0.000 0.459 160 P HA 0.357 nan 4.420 nan 0.000 0.276 160 P C -0.491 176.802 177.300 -0.012 0.000 1.230 160 P CA 0.010 63.108 63.100 -0.004 0.000 0.776 160 P CB 1.633 33.328 31.700 -0.007 0.000 0.888 161 I N 1.615 122.170 120.570 -0.025 0.000 2.460 161 I HA 0.547 4.718 4.170 0.002 0.000 0.298 161 I C 0.926 177.006 176.117 -0.062 0.000 0.989 161 I CA -0.571 60.709 61.300 -0.034 0.000 1.173 161 I CB 2.089 40.071 38.000 -0.030 0.000 1.338 161 I HN 0.358 nan 8.210 nan 0.000 0.456 162 G N 3.720 112.484 108.800 -0.061 0.000 2.482 162 G HA2 0.499 4.460 3.960 0.002 0.000 0.317 162 G HA3 0.499 4.460 3.960 0.002 0.000 0.317 162 G C -0.696 174.145 174.900 -0.098 0.000 1.241 162 G CA -0.822 44.225 45.100 -0.089 0.000 0.967 162 G HN 0.525 nan 8.290 nan 0.000 0.482 163 R N 0.653 121.061 120.500 -0.154 0.000 2.457 163 R HA 0.349 4.690 4.340 0.002 0.000 0.335 163 R C 1.282 177.539 176.300 -0.071 0.000 1.003 163 R CA 1.406 57.420 56.100 -0.144 0.000 1.003 163 R CB 0.233 30.380 30.300 -0.256 0.000 0.950 163 R HN 1.116 nan 8.270 nan 0.000 0.428 164 G N 1.758 110.540 108.800 -0.030 0.000 2.211 164 G HA2 -0.258 3.703 3.960 0.002 0.000 0.201 164 G HA3 -0.258 3.703 3.960 0.002 0.000 0.201 164 G C 0.157 175.059 174.900 0.004 0.000 0.997 164 G CA -0.315 44.786 45.100 0.002 0.000 0.652 164 G HN 0.562 nan 8.290 nan 0.000 0.500 165 Q N 0.290 120.084 119.800 -0.009 0.000 2.382 165 Q HA 0.611 4.952 4.340 0.002 0.000 0.229 165 Q C 0.028 176.031 176.000 0.005 0.000 1.006 165 Q CA -0.497 55.305 55.803 -0.002 0.000 0.916 165 Q CB 0.406 29.137 28.738 -0.011 0.000 1.235 165 Q HN 0.401 nan 8.270 nan 0.000 0.512 166 R N 2.474 122.980 120.500 0.010 0.000 2.363 166 R HA 0.203 4.544 4.340 0.002 0.000 0.297 166 R C -1.237 175.070 176.300 0.012 0.000 1.208 166 R CA -0.516 55.593 56.100 0.015 0.000 1.121 166 R CB 1.001 31.312 30.300 0.018 0.000 1.124 166 R HN 0.435 nan 8.270 nan 0.000 0.561 167 E N 2.589 122.794 120.200 0.009 0.000 2.200 167 E HA 0.177 4.529 4.350 0.002 0.000 0.283 167 E C -1.278 175.329 176.600 0.011 0.000 1.015 167 E CA -0.794 55.612 56.400 0.011 0.000 0.819 167 E CB 0.953 30.657 29.700 0.007 0.000 1.081 167 E HN 0.284 nan 8.360 nan 0.000 0.397 168 L N 5.796 127.027 121.223 0.012 0.000 2.289 168 L HA 0.465 4.806 4.340 0.002 0.000 0.285 168 L C -0.727 176.143 176.870 -0.000 0.000 1.049 168 L CA -0.150 54.692 54.840 0.003 0.000 0.804 168 L CB 0.899 42.958 42.059 -0.001 0.000 1.195 168 L HN 0.669 nan 8.230 nan 0.000 0.428 169 I N 7.182 127.744 120.570 -0.012 0.000 2.317 169 I HA 0.271 4.442 4.170 0.002 0.000 0.286 169 I C -0.009 176.071 176.117 -0.062 0.000 1.119 169 I CA -0.068 61.219 61.300 -0.023 0.000 1.228 169 I CB 0.219 38.212 38.000 -0.012 0.000 1.476 169 I HN 0.545 nan 8.210 nan 0.000 0.514 170 I N 4.516 125.027 120.570 -0.099 0.000 2.385 170 I HA 0.787 4.959 4.170 0.002 0.000 0.294 170 I C 0.196 176.108 176.117 -0.342 0.000 0.988 170 I CA 0.163 61.347 61.300 -0.193 0.000 1.265 170 I CB 1.318 39.198 38.000 -0.199 0.000 1.388 170 I HN 0.581 nan 8.210 nan 0.000 0.480 171 G N 5.772 114.374 108.800 -0.330 0.000 2.411 171 G HA2 0.126 4.087 3.960 0.002 0.000 0.295 171 G HA3 0.126 4.087 3.960 0.002 0.000 0.295 171 G C -1.624 173.147 174.900 -0.215 0.000 1.542 171 G CA -0.763 44.118 45.100 -0.366 0.000 0.814 171 G HN 0.550 nan 8.290 nan 0.000 0.557 172 D N 0.059 120.355 120.400 -0.174 0.000 2.352 172 D HA 0.157 4.798 4.640 0.002 0.000 0.238 172 D C 1.177 177.427 176.300 -0.083 0.000 1.286 172 D CA 0.173 54.118 54.000 -0.091 0.000 0.923 172 D CB 0.618 41.392 40.800 -0.042 0.000 1.146 172 D HN 0.659 nan 8.370 nan 0.000 0.471 173 R N 0.019 120.486 120.500 -0.055 0.000 2.590 173 R HA 0.047 4.388 4.340 0.002 0.000 0.274 173 R C -0.271 175.973 176.300 -0.093 0.000 1.061 173 R CA -0.168 55.898 56.100 -0.057 0.000 1.081 173 R CB 0.138 30.421 30.300 -0.028 0.000 0.984 173 R HN 0.386 nan 8.270 nan 0.000 0.448 174 Q N 0.436 120.167 119.800 -0.115 0.000 2.459 174 Q HA -0.181 4.160 4.340 0.002 0.000 0.322 174 Q C -0.032 175.769 176.000 -0.332 0.000 1.427 174 Q CA 1.097 56.785 55.803 -0.191 0.000 0.861 174 Q CB -1.496 27.147 28.738 -0.157 0.000 1.137 174 Q HN 1.029 nan 8.270 nan 0.000 0.394 175 T N -5.334 109.062 114.554 -0.263 0.000 2.964 175 T HA 0.445 4.796 4.350 0.002 0.000 0.249 175 T C 1.145 175.750 174.700 -0.157 0.000 1.000 175 T CA 0.648 62.590 62.100 -0.263 0.000 0.992 175 T CB 1.212 69.999 68.868 -0.135 0.000 1.087 175 T HN 0.970 nan 8.240 nan 0.000 0.489 176 G N 1.367 110.102 108.800 -0.108 0.000 2.157 176 G HA2 -0.115 3.846 3.960 0.002 0.000 0.114 176 G HA3 -0.115 3.846 3.960 0.002 0.000 0.114 176 G C 0.548 175.437 174.900 -0.018 0.000 1.041 176 G CA 0.119 45.207 45.100 -0.020 0.000 0.714 176 G HN 0.422 nan 8.290 nan 0.000 0.492 177 K N -0.369 120.010 120.400 -0.036 0.000 2.031 177 K HA -0.006 4.315 4.320 0.002 0.000 0.205 177 K C 2.494 179.090 176.600 -0.008 0.000 1.049 177 K CA 1.707 57.980 56.287 -0.024 0.000 0.939 177 K CB -0.142 32.337 32.500 -0.035 0.000 0.717 177 K HN 0.254 nan 8.250 nan 0.000 0.438 178 T N 1.183 115.734 114.554 -0.006 0.000 2.821 178 T HA -0.088 4.263 4.350 0.002 0.000 0.267 178 T C 1.955 176.632 174.700 -0.038 0.000 1.046 178 T CA 1.140 63.242 62.100 0.003 0.000 1.139 178 T CB -0.207 68.667 68.868 0.010 0.000 0.871 178 T HN 0.303 nan 8.240 nan 0.000 0.454 179 A N 1.234 124.020 122.820 -0.057 0.000 1.892 179 A HA -0.129 4.192 4.320 0.002 0.000 0.218 179 A C 2.548 180.088 177.584 -0.075 0.000 1.188 179 A CA 1.790 53.766 52.037 -0.101 0.000 0.631 179 A CB -1.201 17.745 19.000 -0.090 0.000 0.822 179 A HN 0.359 nan 8.150 nan 0.000 0.447 180 V N -0.258 119.635 119.914 -0.035 0.000 2.233 180 V HA -0.292 3.829 4.120 0.002 0.000 0.247 180 V C 3.073 179.159 176.094 -0.013 0.000 1.050 180 V CA 2.300 64.590 62.300 -0.017 0.000 1.010 180 V CB -1.460 30.363 31.823 -0.000 0.000 0.637 180 V HN 0.663 nan 8.190 nan 0.000 0.444 181 A N -0.255 122.561 122.820 -0.006 0.000 1.858 181 A HA -0.207 4.114 4.320 0.002 0.000 0.216 181 A C 2.187 179.759 177.584 -0.019 0.000 1.190 181 A CA 2.170 54.209 52.037 0.004 0.000 0.617 181 A CB -0.768 18.255 19.000 0.038 0.000 0.827 181 A HN 0.442 nan 8.150 nan 0.000 0.443 182 L N 0.332 121.520 121.223 -0.058 0.000 2.021 182 L HA -0.251 4.090 4.340 0.002 0.000 0.215 182 L C 1.766 178.611 176.870 -0.041 0.000 1.074 182 L CA 2.708 57.497 54.840 -0.085 0.000 0.760 182 L CB -0.762 41.236 42.059 -0.101 0.000 0.889 182 L HN 0.406 nan 8.230 nan 0.000 0.433 183 D N -1.308 119.065 120.400 -0.045 0.000 2.144 183 D HA -0.160 4.482 4.640 0.002 0.000 0.199 183 D C 2.021 178.337 176.300 0.025 0.000 0.984 183 D CA 1.784 55.775 54.000 -0.014 0.000 0.834 183 D CB -0.142 40.637 40.800 -0.036 0.000 0.955 183 D HN 0.436 nan 8.370 nan 0.000 0.465 184 T N 1.498 116.066 114.554 0.024 0.000 2.652 184 T HA -0.138 4.213 4.350 0.002 0.000 0.267 184 T C 2.258 177.007 174.700 0.082 0.000 1.039 184 T CA 0.773 62.903 62.100 0.049 0.000 1.153 184 T CB -0.266 68.621 68.868 0.032 0.000 0.863 184 T HN 0.183 nan 8.240 nan 0.000 0.428 185 I N 0.887 121.505 120.570 0.079 0.000 2.127 185 I HA -0.180 3.991 4.170 0.002 0.000 0.241 185 I C 2.360 178.602 176.117 0.209 0.000 1.075 185 I CA 1.407 62.796 61.300 0.150 0.000 1.334 185 I CB -0.569 37.488 38.000 0.095 0.000 1.040 185 I HN 0.199 nan 8.210 nan 0.000 0.405 186 L N 0.487 121.782 121.223 0.121 0.000 2.127 186 L HA -0.225 4.116 4.340 0.002 0.000 0.211 186 L C 2.015 178.964 176.870 0.131 0.000 1.089 186 L CA 1.393 56.309 54.840 0.128 0.000 0.757 186 L CB -0.838 41.263 42.059 0.069 0.000 0.899 186 L HN 0.345 nan 8.230 nan 0.000 0.434 187 N N -0.302 118.460 118.700 0.103 0.000 2.575 187 N HA -0.135 4.606 4.740 0.002 0.000 0.192 187 N C 1.527 177.078 175.510 0.068 0.000 1.200 187 N CA 0.465 53.553 53.050 0.064 0.000 0.897 187 N CB 0.206 38.750 38.487 0.094 0.000 0.990 187 N HN 0.273 nan 8.380 nan 0.000 0.449 188 Q N -0.331 119.538 119.800 0.115 0.000 2.356 188 Q HA 0.110 4.452 4.340 0.002 0.000 0.205 188 Q C 0.888 176.826 176.000 -0.104 0.000 0.901 188 Q CA 0.225 56.076 55.803 0.080 0.000 0.938 188 Q CB 0.274 28.955 28.738 -0.095 0.000 1.081 188 Q HN 0.463 nan 8.270 nan 0.000 0.517 189 K N 0.694 121.083 120.400 -0.017 0.000 2.519 189 K HA -0.033 4.288 4.320 0.002 0.000 0.196 189 K C 1.632 178.109 176.600 -0.205 0.000 1.041 189 K CA 0.466 56.748 56.287 -0.008 0.000 0.954 189 K CB 0.095 32.635 32.500 0.066 0.000 0.774 189 K HN 0.133 nan 8.250 nan 0.000 0.480 190 R N -0.660 119.552 120.500 -0.479 0.000 2.236 190 R HA -0.033 4.308 4.340 0.002 0.000 0.208 190 R C 1.198 176.972 176.300 -0.877 0.000 1.036 190 R CA 0.746 56.333 56.100 -0.856 0.000 1.001 190 R CB 0.186 29.603 30.300 -1.472 0.000 0.896 190 R HN 0.366 nan 8.270 nan 0.000 0.464 191 W N -0.990 120.234 121.300 -0.126 0.000 3.336 191 W HA 0.237 4.898 4.660 0.002 0.000 0.221 191 W C 1.168 177.583 176.519 -0.173 0.000 1.086 191 W CA -0.547 56.712 57.345 -0.142 0.000 1.457 191 W CB -0.379 28.982 29.460 -0.166 0.000 0.756 191 W HN -0.016 nan 8.180 nan 0.000 0.783 192 N N 1.421 120.097 118.700 -0.040 0.000 2.244 192 N HA -0.109 4.632 4.740 0.002 0.000 0.183 192 N C 0.946 176.450 175.510 -0.011 0.000 1.016 192 N CA 1.020 53.983 53.050 -0.145 0.000 0.866 192 N CB -0.540 37.671 38.487 -0.460 0.000 0.980 192 N HN 0.188 nan 8.380 nan 0.000 0.430 193 N N 0.639 119.344 118.700 0.008 0.000 2.461 193 N HA 0.019 4.760 4.740 0.002 0.000 0.188 193 N C 1.053 176.573 175.510 0.018 0.000 1.134 193 N CA 0.065 53.135 53.050 0.034 0.000 0.878 193 N CB 0.357 38.860 38.487 0.027 0.000 0.972 193 N HN 0.164 nan 8.380 nan 0.000 0.456 194 G N -0.168 108.642 108.800 0.016 0.000 2.508 194 G HA2 0.226 4.187 3.960 0.002 0.000 0.278 194 G HA3 0.226 4.187 3.960 0.002 0.000 0.278 194 G C 0.674 175.595 174.900 0.034 0.000 1.389 194 G CA -0.233 44.882 45.100 0.025 0.000 1.050 194 G HN 0.085 nan 8.290 nan 0.000 0.522 195 S N -1.141 114.580 115.700 0.034 0.000 2.506 195 S HA 0.085 4.556 4.470 0.002 0.000 0.230 195 S C 0.620 175.240 174.600 0.035 0.000 1.066 195 S CA 0.076 58.297 58.200 0.034 0.000 0.940 195 S CB 0.026 63.242 63.200 0.027 0.000 0.818 195 S HN 0.680 nan 8.310 nan 0.000 0.518 196 D N 1.648 122.068 120.400 0.033 0.000 2.424 196 D HA 0.064 4.706 4.640 0.002 0.000 0.244 196 D C 0.915 177.226 176.300 0.018 0.000 1.134 196 D CA 0.336 54.351 54.000 0.026 0.000 0.881 196 D CB 0.649 41.465 40.800 0.025 0.000 1.191 196 D HN -0.052 nan 8.370 nan 0.000 0.445 197 E N 1.216 121.424 120.200 0.014 0.000 2.127 197 E HA -0.078 4.273 4.350 0.002 0.000 0.191 197 E C 1.791 178.386 176.600 -0.009 0.000 0.964 197 E CA 0.552 56.951 56.400 -0.001 0.000 0.832 197 E CB -0.444 29.267 29.700 0.018 0.000 0.790 197 E HN 0.580 nan 8.360 nan 0.000 0.465 198 S N 0.678 116.389 115.700 0.019 0.000 2.653 198 S HA -0.022 4.449 4.470 0.002 0.000 0.233 198 S C 1.617 176.295 174.600 0.129 0.000 0.970 198 S CA 0.845 59.118 58.200 0.121 0.000 0.947 198 S CB 0.039 63.295 63.200 0.092 0.000 0.771 198 S HN 0.080 nan 8.310 nan 0.000 0.538 199 K N 0.687 121.089 120.400 0.003 0.000 2.399 199 K HA 0.225 4.547 4.320 0.002 0.000 0.196 199 K C 0.393 176.875 176.600 -0.197 0.000 1.117 199 K CA -0.146 56.052 56.287 -0.148 0.000 0.965 199 K CB 0.306 32.752 32.500 -0.091 0.000 0.983 199 K HN 0.244 nan 8.250 nan 0.000 0.531 200 K N 0.672 120.998 120.400 -0.124 0.000 2.156 200 K HA 0.134 4.455 4.320 0.002 0.000 0.242 200 K C -0.673 175.724 176.600 -0.338 0.000 1.033 200 K CA -0.158 55.982 56.287 -0.245 0.000 0.878 200 K CB 0.436 32.705 32.500 -0.386 0.000 1.057 200 K HN -0.064 nan 8.250 nan 0.000 0.505 201 L N 1.703 122.631 121.223 -0.492 0.000 2.680 201 L HA 0.232 4.574 4.340 0.002 0.000 0.260 201 L C -1.874 174.731 176.870 -0.441 0.000 0.975 201 L CA -0.279 54.317 54.840 -0.407 0.000 0.920 201 L CB 0.668 42.571 42.059 -0.261 0.000 1.234 201 L HN 0.402 nan 8.230 nan 0.000 0.429 202 Y N 3.118 123.271 120.300 -0.244 0.000 2.377 202 Y HA 0.405 4.956 4.550 0.002 0.000 0.330 202 Y C 0.663 176.494 175.900 -0.114 0.000 1.108 202 Y CA -0.141 57.810 58.100 -0.247 0.000 1.308 202 Y CB 0.765 38.811 38.460 -0.690 0.000 1.216 202 Y HN 0.513 nan 8.280 nan 0.000 0.518 203 C N 3.693 123.128 119.300 0.225 0.000 2.303 203 C HA 0.640 5.101 4.460 0.002 0.000 0.326 203 C C -0.184 174.896 174.990 0.150 0.000 1.285 203 C CA -1.084 58.036 59.018 0.170 0.000 1.675 203 C CB 0.145 28.018 27.740 0.223 0.000 2.289 203 C HN 0.573 nan 8.230 nan 0.000 0.512 204 V N 4.608 124.588 119.914 0.111 0.000 2.325 204 V HA 0.227 4.348 4.120 0.002 0.000 0.280 204 V C -0.715 175.422 176.094 0.073 0.000 1.016 204 V CA -0.539 61.821 62.300 0.100 0.000 0.818 204 V CB 0.502 32.381 31.823 0.094 0.000 1.019 204 V HN 0.775 nan 8.190 nan 0.000 0.434 205 Y N 4.824 125.106 120.300 -0.030 0.000 2.308 205 Y HA 0.598 5.149 4.550 0.002 0.000 0.329 205 Y C -0.060 175.817 175.900 -0.039 0.000 1.111 205 Y CA -0.650 57.420 58.100 -0.049 0.000 1.179 205 Y CB 1.730 40.174 38.460 -0.026 0.000 1.201 205 Y HN 0.370 nan 8.280 nan 0.000 0.483 206 V N 6.655 126.206 119.914 -0.605 0.000 2.266 206 V HA 0.484 4.605 4.120 0.002 0.000 0.271 206 V C -0.074 175.691 176.094 -0.547 0.000 1.032 206 V CA -0.902 61.156 62.300 -0.404 0.000 0.806 206 V CB 0.403 32.118 31.823 -0.180 0.000 1.052 206 V HN 0.960 nan 8.190 nan 0.000 0.449 207 A N 5.113 127.680 122.820 -0.422 0.000 2.395 207 A HA 0.630 4.951 4.320 0.002 0.000 0.286 207 A C -0.210 177.300 177.584 -0.123 0.000 1.193 207 A CA -0.083 51.796 52.037 -0.264 0.000 0.852 207 A CB 0.193 19.165 19.000 -0.046 0.000 1.118 207 A HN 0.639 nan 8.150 nan 0.000 0.524 208 V N 2.477 122.330 119.914 -0.102 0.000 2.487 208 V HA 0.650 4.772 4.120 0.002 0.000 0.298 208 V C 1.172 177.263 176.094 -0.005 0.000 1.028 208 V CA 0.408 62.684 62.300 -0.040 0.000 0.860 208 V CB 0.967 32.765 31.823 -0.042 0.000 0.991 208 V HN 1.783 nan 8.190 nan 0.000 0.427 209 G N 3.858 112.669 108.800 0.018 0.000 2.155 209 G HA2 -0.242 3.720 3.960 0.002 0.000 0.257 209 G HA3 -0.242 3.720 3.960 0.002 0.000 0.257 209 G C 0.112 175.030 174.900 0.031 0.000 0.983 209 G CA 0.346 45.465 45.100 0.032 0.000 0.676 209 G HN 0.681 nan 8.290 nan 0.000 0.528 210 Q N 0.439 120.256 119.800 0.029 0.000 2.241 210 Q HA 0.453 4.794 4.340 0.002 0.000 0.254 210 Q C 0.691 176.714 176.000 0.038 0.000 0.917 210 Q CA -0.627 55.198 55.803 0.038 0.000 0.919 210 Q CB 1.138 29.908 28.738 0.054 0.000 1.237 210 Q HN 0.631 nan 8.270 nan 0.000 0.434 211 K N 1.504 121.925 120.400 0.036 0.000 2.397 211 K HA 0.049 4.370 4.320 0.002 0.000 0.265 211 K C 0.381 177.001 176.600 0.034 0.000 0.982 211 K CA -0.163 56.144 56.287 0.032 0.000 0.931 211 K CB 0.923 33.440 32.500 0.029 0.000 0.943 211 K HN 0.501 nan 8.250 nan 0.000 0.501 212 R N 0.744 121.262 120.500 0.030 0.000 2.083 212 R HA -0.174 4.168 4.340 0.002 0.000 0.237 212 R C 2.542 178.859 176.300 0.029 0.000 1.137 212 R CA 2.160 58.277 56.100 0.029 0.000 0.951 212 R CB -0.524 29.790 30.300 0.023 0.000 0.851 212 R HN 0.946 nan 8.270 nan 0.000 0.434 213 S N 0.106 115.821 115.700 0.025 0.000 2.380 213 S HA -0.220 4.251 4.470 0.002 0.000 0.229 213 S C 1.966 176.582 174.600 0.027 0.000 1.043 213 S CA 2.056 60.270 58.200 0.023 0.000 1.038 213 S CB -0.808 62.405 63.200 0.021 0.000 0.872 213 S HN 0.263 nan 8.310 nan 0.000 0.456 214 T N 2.229 116.804 114.554 0.034 0.000 2.737 214 T HA -0.008 4.343 4.350 0.002 0.000 0.265 214 T C 1.981 176.710 174.700 0.049 0.000 1.038 214 T CA 1.396 63.521 62.100 0.042 0.000 1.144 214 T CB -0.624 68.275 68.868 0.051 0.000 0.866 214 T HN 0.306 nan 8.240 nan 0.000 0.434 215 V N 2.004 121.954 119.914 0.059 0.000 2.255 215 V HA -0.203 3.918 4.120 0.002 0.000 0.247 215 V C 2.941 179.059 176.094 0.041 0.000 1.051 215 V CA 1.788 64.131 62.300 0.071 0.000 1.018 215 V CB -1.340 30.527 31.823 0.073 0.000 0.641 215 V HN 0.536 nan 8.190 nan 0.000 0.445 216 A N -0.586 122.251 122.820 0.029 0.000 1.986 216 A HA -0.334 3.987 4.320 0.002 0.000 0.220 216 A C 2.171 179.759 177.584 0.007 0.000 1.171 216 A CA 2.460 54.506 52.037 0.015 0.000 0.640 216 A CB -0.506 18.502 19.000 0.013 0.000 0.811 216 A HN 0.577 nan 8.150 nan 0.000 0.451 217 Q N -0.443 119.363 119.800 0.010 0.000 2.062 217 Q HA 0.016 4.357 4.340 0.002 0.000 0.196 217 Q C 1.941 177.934 176.000 -0.013 0.000 0.967 217 Q CA 1.546 57.350 55.803 0.002 0.000 0.832 217 Q CB -0.534 28.211 28.738 0.012 0.000 0.899 217 Q HN 0.593 nan 8.270 nan 0.000 0.442 218 L N -0.389 120.828 121.223 -0.010 0.000 2.043 218 L HA -0.206 4.136 4.340 0.002 0.000 0.212 218 L C 1.990 178.817 176.870 -0.073 0.000 1.075 218 L CA 1.445 56.254 54.840 -0.052 0.000 0.752 218 L CB -0.318 41.708 42.059 -0.056 0.000 0.891 218 L HN 0.170 nan 8.230 nan 0.000 0.432 219 V N -0.294 119.597 119.914 -0.037 0.000 2.295 219 V HA -0.348 3.773 4.120 0.002 0.000 0.246 219 V C 2.424 178.492 176.094 -0.045 0.000 1.049 219 V CA 2.194 64.471 62.300 -0.039 0.000 1.024 219 V CB -0.709 31.107 31.823 -0.012 0.000 0.648 219 V HN 0.636 nan 8.190 nan 0.000 0.447 220 Q N -0.475 119.306 119.800 -0.032 0.000 2.364 220 Q HA -0.199 4.142 4.340 0.002 0.000 0.209 220 Q C 2.007 177.986 176.000 -0.036 0.000 0.977 220 Q CA 1.910 57.695 55.803 -0.030 0.000 0.885 220 Q CB -0.071 28.654 28.738 -0.021 0.000 0.941 220 Q HN 0.695 nan 8.270 nan 0.000 0.464 221 T N 0.683 115.200 114.554 -0.061 0.000 2.894 221 T HA 0.010 4.361 4.350 0.002 0.000 0.258 221 T C 1.714 176.362 174.700 -0.087 0.000 1.043 221 T CA 0.700 62.741 62.100 -0.099 0.000 1.141 221 T CB -0.050 68.715 68.868 -0.172 0.000 0.873 221 T HN 0.250 nan 8.240 nan 0.000 0.449 222 L N 0.858 122.013 121.223 -0.113 0.000 2.131 222 L HA -0.094 4.248 4.340 0.002 0.000 0.210 222 L C 2.616 179.458 176.870 -0.047 0.000 1.092 222 L CA 1.369 56.141 54.840 -0.113 0.000 0.759 222 L CB -0.582 41.392 42.059 -0.140 0.000 0.903 222 L HN 0.362 nan 8.230 nan 0.000 0.435 223 E N -0.059 120.121 120.200 -0.033 0.000 2.046 223 E HA -0.217 4.135 4.350 0.002 0.000 0.190 223 E C 2.076 178.676 176.600 0.000 0.000 0.982 223 E CA 0.823 57.207 56.400 -0.027 0.000 0.800 223 E CB -0.067 29.614 29.700 -0.032 0.000 0.756 223 E HN 0.541 nan 8.360 nan 0.000 0.449 224 Q N -0.182 119.637 119.800 0.031 0.000 2.508 224 Q HA -0.135 4.206 4.340 0.002 0.000 0.214 224 Q C 0.711 176.652 176.000 -0.099 0.000 0.979 224 Q CA 0.871 56.661 55.803 -0.022 0.000 0.911 224 Q CB 0.030 28.746 28.738 -0.035 0.000 0.969 224 Q HN 0.392 nan 8.270 nan 0.000 0.504 225 H N -1.134 117.879 119.070 -0.095 0.000 2.893 225 H HA 0.095 4.652 4.556 0.002 0.000 0.270 225 H C -0.698 174.594 175.328 -0.060 0.000 1.095 225 H CA -0.131 55.873 56.048 -0.074 0.000 1.186 225 H CB 0.632 30.353 29.762 -0.069 0.000 1.562 225 H HN 0.097 nan 8.280 nan 0.000 0.536 226 D N 0.159 120.572 120.400 0.023 0.000 2.828 226 D HA -0.179 4.462 4.640 0.002 0.000 0.241 226 D C 0.627 176.884 176.300 -0.072 0.000 1.142 226 D CA 0.739 54.726 54.000 -0.021 0.000 0.755 226 D CB -0.934 39.864 40.800 -0.004 0.000 1.014 226 D HN 0.489 nan 8.370 nan 0.000 0.420 227 A N 1.256 123.973 122.820 -0.171 0.000 2.287 227 A HA 0.185 4.506 4.320 0.002 0.000 0.214 227 A C 1.937 179.136 177.584 -0.641 0.000 1.228 227 A CA 0.117 51.877 52.037 -0.461 0.000 0.939 227 A CB 0.131 18.972 19.000 -0.265 0.000 0.992 227 A HN 0.323 nan 8.150 nan 0.000 0.502 228 M N 0.210 119.620 119.600 -0.317 0.000 2.358 228 M HA -0.055 4.426 4.480 0.002 0.000 0.264 228 M C 1.769 177.945 176.300 -0.206 0.000 1.064 228 M CA 1.278 56.442 55.300 -0.226 0.000 1.093 228 M CB -0.922 31.608 32.600 -0.117 0.000 1.401 228 M HN 0.405 nan 8.290 nan 0.000 0.440 229 K N 1.038 121.308 120.400 -0.218 0.000 2.286 229 K HA -0.187 4.134 4.320 0.002 0.000 0.203 229 K C 0.686 177.316 176.600 0.051 0.000 1.045 229 K CA 1.420 57.670 56.287 -0.062 0.000 0.935 229 K CB -0.279 32.232 32.500 0.017 0.000 0.737 229 K HN 0.539 nan 8.250 nan 0.000 0.460 230 Y N -3.182 117.172 120.300 0.091 0.000 2.777 230 Y HA 0.558 5.109 4.550 0.002 0.000 0.248 230 Y C -0.757 175.215 175.900 0.119 0.000 1.127 230 Y CA -1.129 57.065 58.100 0.156 0.000 1.149 230 Y CB -0.204 38.389 38.460 0.222 0.000 1.230 230 Y HN -0.196 nan 8.280 nan 0.000 0.586 231 S N 1.741 117.442 115.700 0.001 0.000 2.503 231 S HA 0.734 5.206 4.470 0.002 0.000 0.301 231 S C -0.668 173.963 174.600 0.051 0.000 1.087 231 S CA -0.592 57.632 58.200 0.040 0.000 1.042 231 S CB 1.682 64.835 63.200 -0.078 0.000 1.043 231 S HN 0.305 nan 8.310 nan 0.000 0.489 232 I N 3.172 123.797 120.570 0.092 0.000 2.389 232 I HA 0.383 4.555 4.170 0.002 0.000 0.288 232 I C -0.925 175.245 176.117 0.089 0.000 0.999 232 I CA -0.606 60.743 61.300 0.082 0.000 1.129 232 I CB 1.214 39.279 38.000 0.108 0.000 1.288 232 I HN 0.362 nan 8.210 nan 0.000 0.444 233 I N 7.367 127.980 120.570 0.071 0.000 2.312 233 I HA 0.220 4.392 4.170 0.002 0.000 0.290 233 I C 0.038 176.184 176.117 0.048 0.000 1.008 233 I CA -0.571 60.785 61.300 0.093 0.000 1.226 233 I CB 1.536 39.593 38.000 0.096 0.000 1.371 233 I HN 0.189 nan 8.210 nan 0.000 0.468 234 V N 6.735 126.663 119.914 0.023 0.000 2.247 234 V HA 0.378 4.500 4.120 0.002 0.000 0.262 234 V C 0.846 176.927 176.094 -0.021 0.000 1.096 234 V CA -0.723 61.573 62.300 -0.008 0.000 0.895 234 V CB 0.793 32.604 31.823 -0.020 0.000 1.141 234 V HN 0.814 nan 8.190 nan 0.000 0.478 235 A N 3.645 126.466 122.820 0.001 0.000 2.409 235 A HA 0.729 5.050 4.320 0.002 0.000 0.262 235 A C 0.674 178.257 177.584 -0.001 0.000 1.113 235 A CA 0.296 52.337 52.037 0.006 0.000 0.790 235 A CB 0.568 19.582 19.000 0.024 0.000 1.046 235 A HN 1.322 nan 8.150 nan 0.000 0.496 236 A N 3.243 126.062 122.820 -0.001 0.000 3.355 236 A HA 0.536 4.857 4.320 0.002 0.000 0.290 236 A C 0.534 178.132 177.584 0.023 0.000 0.973 236 A CA 0.144 52.187 52.037 0.011 0.000 0.933 236 A CB -0.782 18.222 19.000 0.007 0.000 1.138 236 A HN 1.431 nan 8.150 nan 0.000 0.490 237 T N -1.788 112.782 114.554 0.027 0.000 2.854 237 T HA 0.293 4.644 4.350 0.002 0.000 0.336 237 T C 1.453 176.176 174.700 0.038 0.000 1.095 237 T CA 0.242 62.361 62.100 0.031 0.000 1.118 237 T CB 0.839 69.725 68.868 0.030 0.000 1.025 237 T HN 1.127 nan 8.240 nan 0.000 0.549 238 A N 1.580 124.422 122.820 0.037 0.000 1.968 238 A HA 0.012 4.333 4.320 0.002 0.000 0.217 238 A C 2.610 180.218 177.584 0.040 0.000 1.169 238 A CA 1.431 53.492 52.037 0.040 0.000 0.638 238 A CB -1.223 17.799 19.000 0.036 0.000 0.812 238 A HN 1.150 nan 8.150 nan 0.000 0.446 239 S N 0.143 115.865 115.700 0.035 0.000 2.447 239 S HA -0.073 4.398 4.470 0.002 0.000 0.233 239 S C 0.647 175.271 174.600 0.040 0.000 1.006 239 S CA 0.445 58.665 58.200 0.033 0.000 0.957 239 S CB -0.363 62.853 63.200 0.027 0.000 0.773 239 S HN 0.663 nan 8.310 nan 0.000 0.507 240 E N 1.480 121.709 120.200 0.048 0.000 2.404 240 E HA 0.488 4.839 4.350 0.002 0.000 0.261 240 E C 0.341 176.990 176.600 0.081 0.000 1.074 240 E CA -0.184 56.254 56.400 0.063 0.000 0.917 240 E CB 0.484 30.223 29.700 0.065 0.000 0.965 240 E HN 0.480 nan 8.360 nan 0.000 0.433 241 A N 1.709 124.591 122.820 0.104 0.000 2.547 241 A HA 0.150 4.471 4.320 0.002 0.000 0.233 241 A C 1.267 178.934 177.584 0.139 0.000 1.067 241 A CA 0.671 52.775 52.037 0.112 0.000 0.763 241 A CB 0.212 19.294 19.000 0.137 0.000 1.007 241 A HN 0.801 nan 8.150 nan 0.000 0.506 242 A N 2.498 125.385 122.820 0.112 0.000 1.883 242 A HA -0.061 4.260 4.320 0.002 0.000 0.217 242 A C -0.093 177.622 177.584 0.219 0.000 1.186 242 A CA 2.120 54.236 52.037 0.133 0.000 0.624 242 A CB -1.780 17.270 19.000 0.083 0.000 0.822 242 A HN 0.641 nan 8.150 nan 0.000 0.444 243 P HA -0.143 nan 4.420 nan 0.000 0.218 243 P C 1.455 179.042 177.300 0.480 0.000 1.148 243 P CA 0.850 64.194 63.100 0.407 0.000 0.822 243 P CB -0.183 31.706 31.700 0.315 0.000 0.784 244 L N -0.795 120.663 121.223 0.391 0.000 2.012 244 L HA -0.231 4.110 4.340 0.002 0.000 0.210 244 L C 2.420 179.394 176.870 0.174 0.000 1.073 244 L CA 1.692 56.673 54.840 0.236 0.000 0.748 244 L CB -1.047 41.109 42.059 0.162 0.000 0.891 244 L HN 0.036 nan 8.230 nan 0.000 0.431 245 Q N -1.575 118.336 119.800 0.184 0.000 2.436 245 Q HA -0.201 4.141 4.340 0.002 0.000 0.209 245 Q C 1.753 177.869 176.000 0.192 0.000 0.965 245 Q CA 0.923 56.812 55.803 0.143 0.000 0.910 245 Q CB 0.010 28.827 28.738 0.132 0.000 0.980 245 Q HN 0.505 nan 8.270 nan 0.000 0.491 246 Y N 0.165 120.549 120.300 0.141 0.000 2.301 246 Y HA 0.022 4.573 4.550 0.002 0.000 0.295 246 Y C 1.412 177.408 175.900 0.160 0.000 1.119 246 Y CA 0.880 59.079 58.100 0.165 0.000 1.162 246 Y CB 0.089 38.705 38.460 0.260 0.000 1.046 246 Y HN -0.036 nan 8.280 nan 0.000 0.538 247 L N -0.195 121.014 121.223 -0.023 0.000 2.375 247 L HA 0.106 4.447 4.340 0.002 0.000 0.215 247 L C 2.659 179.501 176.870 -0.046 0.000 1.108 247 L CA 0.602 55.397 54.840 -0.076 0.000 0.830 247 L CB -0.826 41.256 42.059 0.038 0.000 0.959 247 L HN 0.257 nan 8.230 nan 0.000 0.457 248 A N 1.595 124.389 122.820 -0.043 0.000 1.869 248 A HA -0.188 4.133 4.320 0.002 0.000 0.218 248 A C -0.040 177.494 177.584 -0.082 0.000 1.203 248 A CA 2.109 54.117 52.037 -0.048 0.000 0.638 248 A CB -1.908 17.070 19.000 -0.036 0.000 0.831 248 A HN 0.259 nan 8.150 nan 0.000 0.450 249 P HA -0.122 nan 4.420 nan 0.000 0.215 249 P C 1.048 178.202 177.300 -0.244 0.000 1.153 249 P CA 1.164 64.105 63.100 -0.265 0.000 0.853 249 P CB -0.190 31.086 31.700 -0.707 0.000 0.788 250 F N -0.643 119.229 119.950 -0.131 0.000 2.146 250 F HA -0.117 4.412 4.527 0.002 0.000 0.298 250 F C 2.400 178.169 175.800 -0.052 0.000 1.096 250 F CA 1.346 59.278 58.000 -0.114 0.000 1.275 250 F CB -1.986 36.897 39.000 -0.195 0.000 1.008 250 F HN -0.127 nan 8.300 nan 0.000 0.480 251 T N 0.348 114.967 114.554 0.109 0.000 2.597 251 T HA -0.303 4.049 4.350 0.002 0.000 0.267 251 T C 2.304 177.035 174.700 0.051 0.000 1.053 251 T CA 1.900 64.031 62.100 0.051 0.000 1.165 251 T CB -0.904 67.969 68.868 0.008 0.000 0.863 251 T HN 0.300 nan 8.240 nan 0.000 0.427 252 A N 1.304 124.154 122.820 0.050 0.000 1.978 252 A HA 0.125 4.446 4.320 0.002 0.000 0.220 252 A C 2.629 180.271 177.584 0.096 0.000 1.170 252 A CA 1.941 54.012 52.037 0.057 0.000 0.636 252 A CB -1.104 17.917 19.000 0.036 0.000 0.810 252 A HN 0.545 nan 8.150 nan 0.000 0.448 253 A N -0.215 122.691 122.820 0.144 0.000 1.865 253 A HA -0.131 4.190 4.320 0.002 0.000 0.217 253 A C 2.471 180.134 177.584 0.133 0.000 1.191 253 A CA 2.259 54.401 52.037 0.174 0.000 0.623 253 A CB -1.074 18.052 19.000 0.210 0.000 0.826 253 A HN 0.488 nan 8.150 nan 0.000 0.444 254 S N 0.113 115.877 115.700 0.108 0.000 2.353 254 S HA -0.180 4.291 4.470 0.002 0.000 0.222 254 S C 1.807 176.449 174.600 0.071 0.000 1.035 254 S CA 1.622 59.870 58.200 0.080 0.000 1.025 254 S CB -0.678 62.552 63.200 0.051 0.000 0.902 254 S HN 0.533 nan 8.310 nan 0.000 0.440 255 I N 1.528 122.124 120.570 0.043 0.000 2.185 255 I HA -0.244 3.928 4.170 0.002 0.000 0.246 255 I C 2.609 178.759 176.117 0.055 0.000 1.088 255 I CA 1.450 62.748 61.300 -0.003 0.000 1.347 255 I CB -0.901 37.107 38.000 0.014 0.000 1.041 255 I HN 0.405 nan 8.210 nan 0.000 0.415 256 G N -0.103 108.813 108.800 0.193 0.000 2.430 256 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 256 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 256 G C 1.480 176.571 174.900 0.318 0.000 1.146 256 G CA 0.136 45.471 45.100 0.392 0.000 0.793 256 G HN 0.395 nan 8.290 nan 0.000 0.537 257 E N -0.439 119.870 120.200 0.182 0.000 2.118 257 E HA -0.199 4.152 4.350 0.002 0.000 0.195 257 E C 1.917 178.575 176.600 0.097 0.000 0.992 257 E CA 0.766 57.243 56.400 0.129 0.000 0.804 257 E CB -0.204 29.552 29.700 0.094 0.000 0.741 257 E HN 0.597 nan 8.360 nan 0.000 0.458 258 W N 1.086 122.301 121.300 -0.141 0.000 2.290 258 W HA -0.308 4.354 4.660 0.002 0.000 0.328 258 W C 1.767 178.163 176.519 -0.204 0.000 1.272 258 W CA 2.061 59.250 57.345 -0.260 0.000 1.262 258 W CB -0.639 28.517 29.460 -0.507 0.000 1.151 258 W HN 0.019 nan 8.180 nan 0.000 0.473 259 F N 0.135 120.215 119.950 0.216 0.000 2.126 259 F HA -0.198 4.330 4.527 0.002 0.000 0.299 259 F C 2.668 178.417 175.800 -0.084 0.000 1.096 259 F CA 2.220 60.255 58.000 0.059 0.000 1.255 259 F CB -1.519 37.631 39.000 0.249 0.000 0.997 259 F HN -0.078 nan 8.300 nan 0.000 0.479 260 R N 0.624 121.212 120.500 0.147 0.000 2.066 260 R HA -0.147 4.194 4.340 0.002 0.000 0.232 260 R C 1.869 178.139 176.300 -0.050 0.000 1.131 260 R CA 1.963 58.094 56.100 0.050 0.000 0.955 260 R CB -0.397 29.949 30.300 0.077 0.000 0.851 260 R HN 0.199 nan 8.270 nan 0.000 0.432 261 D N 0.473 120.812 120.400 -0.102 0.000 2.097 261 D HA -0.140 4.501 4.640 0.002 0.000 0.195 261 D C 1.157 177.329 176.300 -0.213 0.000 0.989 261 D CA 0.981 54.895 54.000 -0.144 0.000 0.827 261 D CB -0.422 40.285 40.800 -0.155 0.000 0.966 261 D HN 0.304 nan 8.370 nan 0.000 0.456 262 N N 0.441 118.926 118.700 -0.359 0.000 2.609 262 N HA 0.004 4.745 4.740 0.002 0.000 0.190 262 N C 0.764 176.132 175.510 -0.236 0.000 1.157 262 N CA 0.766 53.584 53.050 -0.386 0.000 0.918 262 N CB 0.463 38.527 38.487 -0.706 0.000 0.978 262 N HN 0.216 nan 8.380 nan 0.000 0.448 263 G N 1.009 109.701 108.800 -0.180 0.000 2.470 263 G HA2 -0.245 3.717 3.960 0.002 0.000 0.286 263 G HA3 -0.245 3.717 3.960 0.002 0.000 0.286 263 G C -0.036 174.733 174.900 -0.218 0.000 1.115 263 G CA 0.050 45.055 45.100 -0.159 0.000 1.122 263 G HN 0.329 nan 8.290 nan 0.000 0.522 264 K N -0.773 119.469 120.400 -0.263 0.000 1.893 264 K HA 0.669 4.990 4.320 0.002 0.000 0.252 264 K C -0.752 175.450 176.600 -0.664 0.000 0.877 264 K CA -1.120 54.911 56.287 -0.428 0.000 0.735 264 K CB 1.220 33.707 32.500 -0.021 0.000 1.814 264 K HN 0.308 nan 8.250 nan 0.000 0.602 265 H N -0.537 118.532 119.070 -0.002 0.000 2.877 265 H HA 0.587 5.145 4.556 0.002 0.000 0.347 265 H C -1.432 173.855 175.328 -0.068 0.000 1.042 265 H CA -0.857 55.154 56.048 -0.062 0.000 1.276 265 H CB 1.945 31.609 29.762 -0.163 0.000 1.681 265 H HN 0.682 nan 8.280 nan 0.000 0.521 266 A N 3.059 125.946 122.820 0.111 0.000 2.398 266 A HA 0.498 4.819 4.320 0.002 0.000 0.301 266 A C -1.440 176.177 177.584 0.056 0.000 1.041 266 A CA -0.626 51.457 52.037 0.077 0.000 0.711 266 A CB 1.760 20.913 19.000 0.255 0.000 1.240 266 A HN 0.396 nan 8.150 nan 0.000 0.420 267 L N 3.299 124.535 121.223 0.022 0.000 2.305 267 L HA 0.730 5.071 4.340 0.002 0.000 0.284 267 L C -0.853 176.010 176.870 -0.012 0.000 1.013 267 L CA -0.489 54.349 54.840 -0.002 0.000 0.819 267 L CB 0.949 43.000 42.059 -0.012 0.000 1.227 267 L HN 0.671 nan 8.230 nan 0.000 0.417 268 I N 5.578 126.098 120.570 -0.084 0.000 2.436 268 I HA 0.538 4.710 4.170 0.002 0.000 0.289 268 I C -1.330 174.569 176.117 -0.363 0.000 1.010 268 I CA -0.704 60.465 61.300 -0.217 0.000 1.098 268 I CB 1.834 39.644 38.000 -0.317 0.000 1.266 268 I HN 0.355 nan 8.210 nan 0.000 0.434 269 V N 8.095 127.828 119.914 -0.302 0.000 2.350 269 V HA 0.297 4.418 4.120 0.002 0.000 0.285 269 V C -1.032 174.861 176.094 -0.335 0.000 1.014 269 V CA -0.481 61.684 62.300 -0.224 0.000 0.831 269 V CB 1.078 32.935 31.823 0.058 0.000 1.000 269 V HN 0.482 nan 8.190 nan 0.000 0.433 270 Y N 2.614 122.844 120.300 -0.116 0.000 2.504 270 Y HA 0.468 5.019 4.550 0.002 0.000 0.351 270 Y C 0.310 176.102 175.900 -0.179 0.000 0.988 270 Y CA -0.861 57.123 58.100 -0.193 0.000 1.239 270 Y CB 0.640 38.970 38.460 -0.216 0.000 1.128 270 Y HN 0.644 nan 8.280 nan 0.000 0.525 271 D N 3.747 124.077 120.400 -0.117 0.000 2.408 271 D HA 0.193 4.835 4.640 0.002 0.000 0.261 271 D C -1.499 174.742 176.300 -0.099 0.000 1.190 271 D CA -0.485 53.466 54.000 -0.082 0.000 0.910 271 D CB 0.430 41.225 40.800 -0.009 0.000 1.097 271 D HN 0.595 nan 8.370 nan 0.000 0.522 272 D N 2.311 122.677 120.400 -0.056 0.000 2.645 272 D HA 0.137 4.778 4.640 0.002 0.000 0.228 272 D C 1.019 177.275 176.300 -0.074 0.000 1.148 272 D CA -0.687 53.285 54.000 -0.047 0.000 0.860 272 D CB 1.396 42.179 40.800 -0.028 0.000 1.548 272 D HN 0.208 nan 8.370 nan 0.000 0.460 273 L N 0.529 121.673 121.223 -0.131 0.000 2.191 273 L HA -0.175 4.166 4.340 0.002 0.000 0.212 273 L C 2.366 179.180 176.870 -0.094 0.000 1.103 273 L CA 1.016 55.712 54.840 -0.240 0.000 0.769 273 L CB -0.443 41.320 42.059 -0.493 0.000 0.908 273 L HN 0.382 nan 8.230 nan 0.000 0.438 274 S N -0.126 115.550 115.700 -0.040 0.000 2.359 274 S HA -0.167 4.305 4.470 0.002 0.000 0.224 274 S C 1.950 176.597 174.600 0.078 0.000 1.035 274 S CA 1.181 59.400 58.200 0.032 0.000 1.018 274 S CB -0.144 63.072 63.200 0.027 0.000 0.876 274 S HN 0.338 nan 8.310 nan 0.000 0.448 275 K N 1.434 121.866 120.400 0.052 0.000 2.097 275 K HA -0.092 4.229 4.320 0.002 0.000 0.206 275 K C 2.293 178.957 176.600 0.106 0.000 1.049 275 K CA 0.981 57.312 56.287 0.075 0.000 0.933 275 K CB -0.601 31.926 32.500 0.045 0.000 0.717 275 K HN 0.550 nan 8.250 nan 0.000 0.442 276 Q N 0.714 120.563 119.800 0.080 0.000 2.061 276 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 276 Q C 1.998 178.139 176.000 0.236 0.000 0.984 276 Q CA 1.787 57.663 55.803 0.123 0.000 0.846 276 Q CB -0.111 28.644 28.738 0.027 0.000 0.902 276 Q HN 0.244 nan 8.270 nan 0.000 0.421 277 A N 0.273 123.243 122.820 0.250 0.000 1.908 277 A HA -0.164 4.158 4.320 0.002 0.000 0.218 277 A C 2.264 180.116 177.584 0.447 0.000 1.181 277 A CA 1.741 53.962 52.037 0.306 0.000 0.627 277 A CB -0.911 18.152 19.000 0.104 0.000 0.818 277 A HN 0.325 nan 8.150 nan 0.000 0.445 278 V N -0.078 120.053 119.914 0.362 0.000 2.287 278 V HA -0.302 3.820 4.120 0.002 0.000 0.248 278 V C 3.061 179.280 176.094 0.208 0.000 1.053 278 V CA 2.109 64.582 62.300 0.289 0.000 1.027 278 V CB -1.436 30.500 31.823 0.189 0.000 0.646 278 V HN 0.650 nan 8.190 nan 0.000 0.447 279 A N -0.735 122.207 122.820 0.204 0.000 1.865 279 A HA -0.309 4.012 4.320 0.002 0.000 0.217 279 A C 2.198 179.895 177.584 0.189 0.000 1.191 279 A CA 2.336 54.480 52.037 0.179 0.000 0.623 279 A CB -0.948 18.174 19.000 0.203 0.000 0.826 279 A HN 0.617 nan 8.150 nan 0.000 0.444 280 Y N 0.519 120.891 120.300 0.119 0.000 2.207 280 Y HA -0.231 4.320 4.550 0.002 0.000 0.287 280 Y C 2.521 178.444 175.900 0.038 0.000 1.156 280 Y CA 2.098 60.215 58.100 0.029 0.000 1.182 280 Y CB -0.407 38.104 38.460 0.085 0.000 0.979 280 Y HN 0.364 nan 8.280 nan 0.000 0.521 281 R N 0.210 120.773 120.500 0.106 0.000 2.091 281 R HA -0.257 4.084 4.340 0.002 0.000 0.238 281 R C 2.465 178.689 176.300 -0.126 0.000 1.136 281 R CA 1.963 58.049 56.100 -0.023 0.000 0.959 281 R CB -0.437 29.862 30.300 -0.002 0.000 0.856 281 R HN 0.572 nan 8.270 nan 0.000 0.437 282 Q N 0.495 120.256 119.800 -0.065 0.000 2.061 282 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 282 Q C 2.193 178.126 176.000 -0.111 0.000 0.984 282 Q CA 1.950 57.710 55.803 -0.071 0.000 0.846 282 Q CB -0.131 28.595 28.738 -0.021 0.000 0.902 282 Q HN 0.458 nan 8.270 nan 0.000 0.421 283 L N 0.083 121.221 121.223 -0.142 0.000 2.017 283 L HA -0.191 4.151 4.340 0.002 0.000 0.208 283 L C 2.666 179.399 176.870 -0.228 0.000 1.073 283 L CA 1.313 56.047 54.840 -0.176 0.000 0.745 283 L CB -0.552 41.383 42.059 -0.206 0.000 0.894 283 L HN 0.212 nan 8.230 nan 0.000 0.432 284 S N 0.097 115.586 115.700 -0.352 0.000 2.368 284 S HA -0.129 4.342 4.470 0.002 0.000 0.225 284 S C 1.985 176.471 174.600 -0.190 0.000 1.030 284 S CA 1.252 59.256 58.200 -0.327 0.000 0.999 284 S CB -0.288 62.644 63.200 -0.447 0.000 0.844 284 S HN 0.261 nan 8.310 nan 0.000 0.459 285 L N 1.003 122.127 121.223 -0.165 0.000 1.994 285 L HA -0.095 4.246 4.340 0.002 0.000 0.208 285 L C 2.255 179.067 176.870 -0.095 0.000 1.071 285 L CA 1.092 55.861 54.840 -0.119 0.000 0.745 285 L CB -0.719 41.272 42.059 -0.114 0.000 0.892 285 L HN 0.276 nan 8.230 nan 0.000 0.431 286 L N -0.299 120.868 121.223 -0.094 0.000 2.127 286 L HA -0.230 4.111 4.340 0.002 0.000 0.211 286 L C 2.233 179.063 176.870 -0.068 0.000 1.089 286 L CA 1.132 55.929 54.840 -0.073 0.000 0.757 286 L CB -0.450 41.568 42.059 -0.069 0.000 0.899 286 L HN 0.303 nan 8.230 nan 0.000 0.434 287 L N -0.542 120.631 121.223 -0.083 0.000 2.610 287 L HA 0.037 4.378 4.340 0.002 0.000 0.232 287 L C 0.679 177.512 176.870 -0.062 0.000 1.149 287 L CA 0.079 54.877 54.840 -0.071 0.000 0.872 287 L CB -0.285 41.723 42.059 -0.085 0.000 0.992 287 L HN 0.262 nan 8.230 nan 0.000 0.447 288 R N 0.199 120.660 120.500 -0.064 0.000 3.531 288 R HA -0.155 4.186 4.340 0.002 0.000 0.280 288 R C -0.161 176.107 176.300 -0.053 0.000 1.130 288 R CA 0.405 56.473 56.100 -0.054 0.000 0.757 288 R CB -1.746 28.529 30.300 -0.040 0.000 1.218 288 R HN 0.437 nan 8.270 nan 0.000 0.454 289 R N 0.929 121.388 120.500 -0.067 0.000 2.459 289 R HA 0.261 4.602 4.340 0.002 0.000 0.281 289 R C -2.089 174.179 176.300 -0.054 0.000 1.050 289 R CA -1.896 54.169 56.100 -0.058 0.000 1.055 289 R CB 0.283 30.541 30.300 -0.071 0.000 1.045 289 R HN -0.151 nan 8.270 nan 0.000 0.495 290 P HA -0.048 nan 4.420 nan 0.000 0.259 290 P C -2.311 174.966 177.300 -0.038 0.000 1.163 290 P CA -0.374 62.706 63.100 -0.033 0.000 0.760 290 P CB 0.035 31.724 31.700 -0.020 0.000 0.762 291 P HA 0.273 nan 4.420 nan 0.000 0.296 291 P C -0.085 177.179 177.300 -0.060 0.000 1.306 291 P CA -0.130 62.932 63.100 -0.063 0.000 0.818 291 P CB 1.853 33.508 31.700 -0.076 0.000 0.969 292 G N 2.694 111.454 108.800 -0.065 0.000 2.828 292 G HA2 0.350 4.311 3.960 0.002 0.000 0.244 292 G HA3 0.350 4.311 3.960 0.002 0.000 0.244 292 G C -0.488 174.317 174.900 -0.159 0.000 1.365 292 G CA -1.047 43.994 45.100 -0.097 0.000 1.041 292 G HN 0.590 nan 8.290 nan 0.000 0.560 293 R N 0.322 120.664 120.500 -0.263 0.000 2.481 293 R HA -0.027 4.314 4.340 0.002 0.000 0.291 293 R C 0.143 176.315 176.300 -0.213 0.000 0.934 293 R CA 1.247 57.175 56.100 -0.287 0.000 1.116 293 R CB -0.347 29.658 30.300 -0.490 0.000 0.895 293 R HN 0.746 nan 8.270 nan 0.000 0.410 294 E N 2.374 122.507 120.200 -0.112 0.000 2.971 294 E HA -0.324 4.027 4.350 0.002 0.000 0.278 294 E C 0.120 176.565 176.600 -0.259 0.000 1.009 294 E CA 0.556 56.904 56.400 -0.087 0.000 0.862 294 E CB -1.260 28.497 29.700 0.094 0.000 1.436 294 E HN 0.914 nan 8.360 nan 0.000 0.434 295 A N -1.842 120.843 122.820 -0.226 0.000 2.945 295 A HA -0.262 4.060 4.320 0.002 0.000 0.251 295 A C -0.473 176.907 177.584 -0.340 0.000 1.355 295 A CA 1.562 53.437 52.037 -0.270 0.000 0.905 295 A CB -2.081 16.748 19.000 -0.284 0.000 1.104 295 A HN 0.379 nan 8.150 nan 0.000 0.733 296 Y N -0.558 119.699 120.300 -0.071 0.000 2.331 296 Y HA 0.519 5.071 4.550 0.003 0.000 0.338 296 Y C -1.889 174.007 175.900 -0.006 0.000 0.976 296 Y CA -2.359 55.741 58.100 0.000 0.000 1.137 296 Y CB 0.827 39.356 38.460 0.116 0.000 1.172 296 Y HN 0.137 nan 8.280 nan 0.000 0.478 297 P HA -0.011 nan 4.420 nan 0.000 0.269 297 P C 0.974 178.390 177.300 0.194 0.000 1.217 297 P CA 0.415 63.586 63.100 0.118 0.000 0.783 297 P CB 0.847 32.590 31.700 0.073 0.000 0.898 298 G N 1.714 110.599 108.800 0.143 0.000 2.479 298 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 298 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 298 G C 0.714 175.750 174.900 0.226 0.000 1.115 298 G CA 0.663 45.862 45.100 0.167 0.000 0.757 298 G HN 0.614 nan 8.290 nan 0.000 0.560 299 D N 0.206 120.754 120.400 0.247 0.000 2.328 299 D HA 0.030 4.671 4.640 0.002 0.000 0.226 299 D C 1.956 178.458 176.300 0.336 0.000 1.066 299 D CA 0.048 54.228 54.000 0.301 0.000 0.861 299 D CB -0.092 40.886 40.800 0.297 0.000 0.912 299 D HN 0.144 nan 8.370 nan 0.000 0.521 300 V N -0.478 119.631 119.914 0.326 0.000 2.427 300 V HA -0.133 3.989 4.120 0.002 0.000 0.248 300 V C 1.762 177.832 176.094 -0.040 0.000 1.051 300 V CA 1.296 63.703 62.300 0.179 0.000 1.048 300 V CB -0.629 31.331 31.823 0.227 0.000 0.666 300 V HN 0.201 nan 8.190 nan 0.000 0.456 301 F N -0.140 119.792 119.950 -0.030 0.000 2.163 301 F HA -0.114 4.414 4.527 0.001 0.000 0.297 301 F C 2.115 177.922 175.800 0.012 0.000 1.094 301 F CA 1.973 59.925 58.000 -0.079 0.000 1.290 301 F CB -0.556 38.431 39.000 -0.021 0.000 1.017 301 F HN 0.345 nan 8.300 nan 0.000 0.483 302 Y N 0.362 120.717 120.300 0.092 0.000 2.384 302 Y HA -0.198 4.353 4.550 0.002 0.000 0.289 302 Y C 1.933 177.798 175.900 -0.059 0.000 1.152 302 Y CA 1.382 59.495 58.100 0.022 0.000 1.258 302 Y CB -0.499 38.018 38.460 0.094 0.000 0.979 302 Y HN 0.239 nan 8.280 nan 0.000 0.549 303 L N -0.252 120.900 121.223 -0.119 0.000 1.973 303 L HA -0.174 4.167 4.340 0.002 0.000 0.208 303 L C 2.289 179.100 176.870 -0.099 0.000 1.073 303 L CA 2.213 56.973 54.840 -0.134 0.000 0.746 303 L CB -1.152 40.777 42.059 -0.217 0.000 0.891 303 L HN 0.327 nan 8.230 nan 0.000 0.433 304 H N -1.262 117.638 119.070 -0.284 0.000 2.389 304 H HA -0.084 4.473 4.556 0.002 0.000 0.299 304 H C 2.316 177.415 175.328 -0.383 0.000 1.081 304 H CA 1.009 56.843 56.048 -0.356 0.000 1.345 304 H CB -0.016 29.530 29.762 -0.360 0.000 1.393 304 H HN 0.542 nan 8.280 nan 0.000 0.520 305 S N 1.122 116.582 115.700 -0.399 0.000 2.382 305 S HA -0.185 4.287 4.470 0.002 0.000 0.228 305 S C 1.990 176.450 174.600 -0.233 0.000 1.027 305 S CA 0.954 58.927 58.200 -0.379 0.000 0.991 305 S CB -0.171 62.728 63.200 -0.502 0.000 0.823 305 S HN 0.348 nan 8.310 nan 0.000 0.469 306 R N -0.071 120.259 120.500 -0.283 0.000 2.313 306 R HA 0.239 4.580 4.340 0.002 0.000 0.199 306 R C 1.677 177.953 176.300 -0.040 0.000 0.958 306 R CA 0.308 56.258 56.100 -0.249 0.000 1.047 306 R CB -0.099 29.876 30.300 -0.542 0.000 0.955 306 R HN 0.484 nan 8.270 nan 0.000 0.481 307 L N -0.445 120.763 121.223 -0.025 0.000 2.435 307 L HA 0.156 4.498 4.340 0.002 0.000 0.195 307 L C 1.643 178.470 176.870 -0.072 0.000 1.072 307 L CA 1.062 55.887 54.840 -0.025 0.000 0.833 307 L CB -0.165 41.691 42.059 -0.338 0.000 1.081 307 L HN 0.083 nan 8.230 nan 0.000 0.485 308 L N -0.145 121.008 121.223 -0.116 0.000 2.083 308 L HA -0.107 4.234 4.340 0.002 0.000 0.209 308 L C 2.250 179.115 176.870 -0.008 0.000 1.083 308 L CA 0.853 55.665 54.840 -0.047 0.000 0.752 308 L CB -0.724 41.289 42.059 -0.076 0.000 0.899 308 L HN 0.287 nan 8.230 nan 0.000 0.433 309 E N 0.494 120.678 120.200 -0.028 0.000 2.409 309 E HA -0.144 4.207 4.350 0.002 0.000 0.198 309 E C 2.149 178.757 176.600 0.014 0.000 1.024 309 E CA 0.606 57.001 56.400 -0.007 0.000 0.861 309 E CB -0.088 29.601 29.700 -0.018 0.000 0.788 309 E HN 0.504 nan 8.360 nan 0.000 0.521 310 R N 0.519 121.035 120.500 0.027 0.000 2.148 310 R HA 0.060 4.401 4.340 0.002 0.000 0.223 310 R C 0.986 177.322 176.300 0.060 0.000 1.088 310 R CA 0.686 56.816 56.100 0.048 0.000 0.985 310 R CB 0.036 30.381 30.300 0.076 0.000 0.880 310 R HN -0.062 nan 8.270 nan 0.000 0.451 311 A N 0.865 123.725 122.820 0.065 0.000 2.328 311 A HA 0.670 4.991 4.320 0.002 0.000 0.284 311 A C -0.180 177.432 177.584 0.046 0.000 1.160 311 A CA 0.041 52.117 52.037 0.064 0.000 0.818 311 A CB 0.807 19.850 19.000 0.072 0.000 1.087 311 A HN 0.317 nan 8.150 nan 0.000 0.504 312 A N 1.850 124.696 122.820 0.044 0.000 2.809 312 A HA 0.772 5.093 4.320 0.002 0.000 0.310 312 A C -1.126 176.482 177.584 0.040 0.000 1.138 312 A CA -0.506 51.553 52.037 0.036 0.000 0.610 312 A CB 0.554 19.573 19.000 0.033 0.000 1.432 312 A HN 0.849 nan 8.150 nan 0.000 0.597 313 K N 1.214 121.638 120.400 0.041 0.000 2.521 313 K HA 0.628 4.950 4.320 0.002 0.000 0.248 313 K C -1.246 175.385 176.600 0.052 0.000 0.978 313 K CA -0.278 56.040 56.287 0.052 0.000 0.947 313 K CB 0.049 32.585 32.500 0.060 0.000 1.165 313 K HN 0.580 nan 8.250 nan 0.000 0.445 314 L N 3.114 124.364 121.223 0.045 0.000 2.485 314 L HA 0.105 4.446 4.340 0.002 0.000 0.275 314 L C 0.874 177.768 176.870 0.039 0.000 1.207 314 L CA -0.089 54.770 54.840 0.032 0.000 0.855 314 L CB 0.569 42.637 42.059 0.016 0.000 1.114 314 L HN 0.817 nan 8.230 nan 0.000 0.485 315 S N 1.313 117.029 115.700 0.026 0.000 2.626 315 S HA 0.067 4.538 4.470 0.002 0.000 0.257 315 S C 0.848 175.459 174.600 0.018 0.000 1.288 315 S CA -0.591 57.622 58.200 0.022 0.000 0.980 315 S CB 0.726 63.931 63.200 0.009 0.000 0.975 315 S HN 0.663 nan 8.310 nan 0.000 0.577 316 E N 0.335 120.542 120.200 0.012 0.000 2.110 316 E HA -0.159 4.192 4.350 0.002 0.000 0.193 316 E C 1.970 178.569 176.600 -0.002 0.000 0.988 316 E CA 1.042 57.447 56.400 0.008 0.000 0.804 316 E CB -0.149 29.552 29.700 0.001 0.000 0.745 316 E HN 0.697 nan 8.360 nan 0.000 0.458 317 K N 1.026 121.424 120.400 -0.005 0.000 2.155 317 K HA -0.185 4.136 4.320 0.002 0.000 0.203 317 K C 1.996 178.588 176.600 -0.013 0.000 1.052 317 K CA 1.154 57.435 56.287 -0.009 0.000 0.948 317 K CB 0.176 32.671 32.500 -0.008 0.000 0.728 317 K HN -0.118 nan 8.250 nan 0.000 0.448 318 E N -0.734 119.460 120.200 -0.011 0.000 2.285 318 E HA -0.034 4.317 4.350 0.002 0.000 0.194 318 E C 0.786 177.369 176.600 -0.028 0.000 0.997 318 E CA 1.245 57.635 56.400 -0.017 0.000 0.845 318 E CB 0.432 30.127 29.700 -0.009 0.000 0.782 318 E HN 0.486 nan 8.360 nan 0.000 0.491 319 G N -1.808 106.977 108.800 -0.025 0.000 2.370 319 G HA2 -0.185 3.776 3.960 0.002 0.000 0.174 319 G HA3 -0.185 3.776 3.960 0.002 0.000 0.174 319 G C 0.568 175.450 174.900 -0.030 0.000 1.002 319 G CA 0.163 45.239 45.100 -0.039 0.000 0.730 319 G HN 0.259 nan 8.290 nan 0.000 0.497 320 S N -1.164 114.536 115.700 0.000 0.000 3.257 320 S HA -0.181 4.290 4.470 0.002 0.000 0.300 320 S C 1.641 176.260 174.600 0.032 0.000 1.275 320 S CA 1.774 59.996 58.200 0.036 0.000 1.023 320 S CB -1.470 61.760 63.200 0.050 0.000 1.180 320 S HN 2.106 nan 8.310 nan 0.000 0.660 321 G N 0.956 109.746 108.800 -0.018 0.000 2.667 321 G HA2 0.517 4.478 3.960 0.002 0.000 0.250 321 G HA3 0.517 4.478 3.960 0.002 0.000 0.250 321 G C -0.081 174.846 174.900 0.044 0.000 1.212 321 G CA 0.380 45.455 45.100 -0.043 0.000 0.874 321 G HN 1.305 nan 8.290 nan 0.000 0.561 322 S N -1.130 114.620 115.700 0.084 0.000 2.537 322 S HA 0.546 5.017 4.470 0.002 0.000 0.271 322 S C -1.529 173.139 174.600 0.114 0.000 1.148 322 S CA -0.846 57.424 58.200 0.116 0.000 0.868 322 S CB 1.901 65.201 63.200 0.168 0.000 1.115 322 S HN 1.078 nan 8.310 nan 0.000 0.461 323 L N 2.017 123.290 121.223 0.082 0.000 2.406 323 L HA 0.680 5.021 4.340 0.002 0.000 0.270 323 L C -0.596 176.302 176.870 0.046 0.000 0.982 323 L CA 0.218 55.107 54.840 0.082 0.000 0.843 323 L CB 1.607 43.723 42.059 0.096 0.000 1.225 323 L HN 0.939 nan 8.230 nan 0.000 0.412 324 T N 3.753 118.321 114.554 0.023 0.000 2.909 324 T HA 0.831 5.183 4.350 0.002 0.000 0.286 324 T C -0.239 174.452 174.700 -0.014 0.000 1.002 324 T CA -0.167 61.931 62.100 -0.003 0.000 1.074 324 T CB 1.412 70.262 68.868 -0.030 0.000 0.984 324 T HN 0.800 nan 8.240 nan 0.000 0.495 325 A N 2.923 125.740 122.820 -0.006 0.000 2.343 325 A HA 0.727 5.048 4.320 0.002 0.000 0.308 325 A C -0.719 176.860 177.584 -0.009 0.000 1.092 325 A CA -0.731 51.298 52.037 -0.013 0.000 0.751 325 A CB 0.621 19.677 19.000 0.092 0.000 1.203 325 A HN 0.833 nan 8.150 nan 0.000 0.452 326 L N 4.715 125.911 121.223 -0.044 0.000 2.408 326 L HA 0.347 4.688 4.340 0.002 0.000 0.257 326 L C -2.399 174.477 176.870 0.010 0.000 1.053 326 L CA -1.711 53.122 54.840 -0.013 0.000 0.922 326 L CB 1.683 43.733 42.059 -0.016 0.000 1.261 326 L HN 0.483 nan 8.230 nan 0.000 0.458 327 P HA 0.165 nan 4.420 nan 0.000 0.279 327 P C -0.578 176.724 177.300 0.004 0.000 1.239 327 P CA -0.204 62.943 63.100 0.077 0.000 0.789 327 P CB 2.185 33.899 31.700 0.022 0.000 0.933 328 V N 4.826 124.734 119.914 -0.010 0.000 2.417 328 V HA 0.375 4.496 4.120 0.002 0.000 0.291 328 V C 0.360 176.421 176.094 -0.055 0.000 1.024 328 V CA -0.552 61.732 62.300 -0.027 0.000 0.861 328 V CB 1.496 33.316 31.823 -0.005 0.000 0.985 328 V HN 0.409 nan 8.190 nan 0.000 0.436 329 I N 3.712 124.243 120.570 -0.065 0.000 2.465 329 I HA 0.449 4.620 4.170 0.002 0.000 0.291 329 I C -0.017 176.056 176.117 -0.073 0.000 1.014 329 I CA -0.471 60.788 61.300 -0.068 0.000 1.093 329 I CB 2.040 39.997 38.000 -0.071 0.000 1.267 329 I HN 0.754 nan 8.210 nan 0.000 0.431 330 E N 5.059 125.230 120.200 -0.049 0.000 2.081 330 E HA 0.355 4.706 4.350 0.002 0.000 0.276 330 E C -0.375 176.204 176.600 -0.036 0.000 0.950 330 E CA -0.411 55.960 56.400 -0.049 0.000 0.776 330 E CB 1.016 30.702 29.700 -0.023 0.000 1.094 330 E HN 0.717 nan 8.360 nan 0.000 0.402 331 T N 1.932 116.446 114.554 -0.065 0.000 2.874 331 T HA 0.243 4.595 4.350 0.002 0.000 0.281 331 T C 0.184 174.881 174.700 -0.005 0.000 0.994 331 T CA -0.913 61.166 62.100 -0.035 0.000 1.015 331 T CB 1.329 70.155 68.868 -0.069 0.000 1.028 331 T HN 0.355 nan 8.240 nan 0.000 0.523 332 Q N 0.895 120.711 119.800 0.025 0.000 2.626 332 Q HA 0.420 4.762 4.340 0.002 0.000 0.239 332 Q C 0.797 176.824 176.000 0.046 0.000 1.101 332 Q CA -0.003 55.822 55.803 0.036 0.000 0.918 332 Q CB 0.666 29.433 28.738 0.049 0.000 1.151 332 Q HN 1.318 nan 8.270 nan 0.000 0.531 333 G N 0.615 109.442 108.800 0.045 0.000 2.204 333 G HA2 -0.178 3.783 3.960 0.002 0.000 0.244 333 G HA3 -0.178 3.783 3.960 0.002 0.000 0.244 333 G C 0.739 175.690 174.900 0.086 0.000 1.062 333 G CA 0.356 45.494 45.100 0.063 0.000 0.798 333 G HN 1.037 nan 8.290 nan 0.000 0.496 334 G N -0.655 108.201 108.800 0.093 0.000 2.184 334 G HA2 -0.243 3.719 3.960 0.002 0.000 0.264 334 G HA3 -0.243 3.719 3.960 0.002 0.000 0.264 334 G C 0.334 175.332 174.900 0.164 0.000 0.975 334 G CA 1.037 46.241 45.100 0.173 0.000 0.642 334 G HN 1.691 nan 8.290 nan 0.000 0.536 335 D N 0.839 121.300 120.400 0.103 0.000 2.441 335 D HA 0.352 4.993 4.640 0.002 0.000 0.243 335 D C 1.857 178.213 176.300 0.094 0.000 1.257 335 D CA 0.561 54.619 54.000 0.097 0.000 1.027 335 D CB 0.344 41.192 40.800 0.080 0.000 1.084 335 D HN 0.670 nan 8.370 nan 0.000 0.514 336 V N 0.976 120.966 119.914 0.126 0.000 3.573 336 V HA 0.018 4.139 4.120 0.002 0.000 0.270 336 V C 1.691 177.842 176.094 0.094 0.000 1.221 336 V CA 0.880 63.249 62.300 0.117 0.000 1.163 336 V CB 0.018 31.960 31.823 0.198 0.000 0.847 336 V HN 0.405 nan 8.190 nan 0.000 0.468 337 S N 0.241 115.996 115.700 0.092 0.000 2.558 337 S HA 0.452 4.923 4.470 0.002 0.000 0.217 337 S C 1.321 175.979 174.600 0.096 0.000 0.975 337 S CA 0.314 58.564 58.200 0.084 0.000 0.912 337 S CB -0.486 62.761 63.200 0.078 0.000 0.776 337 S HN 1.006 nan 8.310 nan 0.000 0.526 338 A N 0.520 123.401 122.820 0.101 0.000 2.433 338 A HA 0.280 4.602 4.320 0.002 0.000 0.250 338 A C 0.787 178.469 177.584 0.164 0.000 1.113 338 A CA 0.145 52.263 52.037 0.135 0.000 0.794 338 A CB -0.425 18.650 19.000 0.125 0.000 1.067 338 A HN 0.556 nan 8.150 nan 0.000 0.510 339 Y N 0.407 120.754 120.300 0.078 0.000 2.084 339 Y HA -0.184 4.367 4.550 0.002 0.000 0.279 339 Y C 2.081 178.001 175.900 0.032 0.000 1.119 339 Y CA 2.145 60.285 58.100 0.066 0.000 1.101 339 Y CB -0.298 38.227 38.460 0.107 0.000 0.989 339 Y HN 0.480 nan 8.280 nan 0.000 0.484 340 I N 0.778 121.342 120.570 -0.010 0.000 2.087 340 I HA -0.280 3.891 4.170 0.002 0.000 0.240 340 I C -0.307 175.765 176.117 -0.075 0.000 1.054 340 I CA 2.018 63.231 61.300 -0.144 0.000 1.311 340 I CB -2.858 35.085 38.000 -0.094 0.000 1.024 340 I HN 0.225 nan 8.210 nan 0.000 0.402 341 P HA -0.130 nan 4.420 nan 0.000 0.215 341 P C 1.840 179.139 177.300 -0.001 0.000 1.157 341 P CA 1.897 64.995 63.100 -0.003 0.000 0.874 341 P CB -0.218 31.492 31.700 0.017 0.000 0.790 342 T N -0.672 113.876 114.554 -0.011 0.000 2.759 342 T HA -0.148 4.204 4.350 0.002 0.000 0.269 342 T C 1.623 176.326 174.700 0.005 0.000 1.042 342 T CA 1.364 63.462 62.100 -0.004 0.000 1.140 342 T CB -0.850 68.009 68.868 -0.015 0.000 0.864 342 T HN 0.151 nan 8.240 nan 0.000 0.455 343 N N 0.905 119.582 118.700 -0.038 0.000 2.058 343 N HA -0.076 4.665 4.740 0.002 0.000 0.191 343 N C 2.075 177.680 175.510 0.158 0.000 1.037 343 N CA 1.080 54.224 53.050 0.157 0.000 0.848 343 N CB -0.748 37.791 38.487 0.088 0.000 1.021 343 N HN 0.234 nan 8.380 nan 0.000 0.422 344 V N 2.408 122.358 119.914 0.060 0.000 2.261 344 V HA -0.172 3.949 4.120 0.002 0.000 0.246 344 V C 2.383 178.490 176.094 0.022 0.000 1.047 344 V CA 1.265 63.574 62.300 0.014 0.000 1.015 344 V CB -0.549 31.256 31.823 -0.030 0.000 0.642 344 V HN 0.237 nan 8.190 nan 0.000 0.446 345 I N 0.357 120.947 120.570 0.032 0.000 2.335 345 I HA -0.257 3.914 4.170 0.002 0.000 0.251 345 I C 2.649 178.801 176.117 0.059 0.000 1.129 345 I CA 1.858 63.183 61.300 0.043 0.000 1.402 345 I CB -0.465 37.566 38.000 0.051 0.000 1.069 345 I HN 0.356 nan 8.210 nan 0.000 0.424 346 S N 0.740 116.493 115.700 0.087 0.000 2.406 346 S HA -0.017 4.454 4.470 0.002 0.000 0.228 346 S C 1.897 176.566 174.600 0.116 0.000 1.020 346 S CA 0.864 59.131 58.200 0.112 0.000 0.965 346 S CB -0.046 63.247 63.200 0.155 0.000 0.798 346 S HN 0.350 nan 8.310 nan 0.000 0.488 347 I N 1.198 121.823 120.570 0.092 0.000 2.429 347 I HA 0.008 4.179 4.170 0.002 0.000 0.247 347 I C 1.725 177.853 176.117 0.019 0.000 1.099 347 I CA 0.669 61.993 61.300 0.040 0.000 1.422 347 I CB -1.104 36.860 38.000 -0.060 0.000 1.112 347 I HN 0.347 nan 8.210 nan 0.000 0.430 348 T N -0.697 113.863 114.554 0.010 0.000 2.560 348 T HA -0.072 4.279 4.350 0.002 0.000 0.354 348 T C 0.311 175.025 174.700 0.023 0.000 1.051 348 T CA 0.120 62.226 62.100 0.010 0.000 1.032 348 T CB 0.382 69.254 68.868 0.008 0.000 1.057 348 T HN 0.137 nan 8.240 nan 0.000 0.529 349 D N 0.139 120.551 120.400 0.021 0.000 2.804 349 D HA 0.451 5.092 4.640 0.002 0.000 0.308 349 D C 0.547 176.862 176.300 0.024 0.000 1.371 349 D CA 0.121 54.135 54.000 0.023 0.000 0.823 349 D CB 0.190 41.002 40.800 0.019 0.000 1.126 349 D HN 1.054 nan 8.370 nan 0.000 0.467 350 G N 0.607 109.425 108.800 0.030 0.000 2.321 350 G HA2 0.205 4.166 3.960 0.002 0.000 0.339 350 G HA3 0.205 4.166 3.960 0.002 0.000 0.339 350 G C -1.657 173.268 174.900 0.041 0.000 1.518 350 G CA -0.981 44.140 45.100 0.035 0.000 0.994 350 G HN -0.047 nan 8.290 nan 0.000 0.668 351 Q N -0.802 119.033 119.800 0.058 0.000 2.413 351 Q HA 0.748 5.089 4.340 0.002 0.000 0.276 351 Q C 0.130 176.182 176.000 0.086 0.000 1.099 351 Q CA -0.660 55.186 55.803 0.072 0.000 0.814 351 Q CB 2.527 31.331 28.738 0.110 0.000 1.379 351 Q HN 0.559 nan 8.270 nan 0.000 0.436 352 I N 1.717 122.332 120.570 0.075 0.000 3.010 352 I HA 0.236 4.407 4.170 0.002 0.000 0.330 352 I C -0.565 175.625 176.117 0.120 0.000 1.334 352 I CA -0.571 60.781 61.300 0.086 0.000 0.945 352 I CB 0.089 38.118 38.000 0.048 0.000 2.027 352 I HN 0.510 nan 8.210 nan 0.000 0.564 353 F N 3.875 123.834 119.950 0.015 0.000 2.604 353 F HA 0.029 4.557 4.527 0.002 0.000 0.390 353 F C -0.118 175.691 175.800 0.016 0.000 1.053 353 F CA 0.745 58.755 58.000 0.016 0.000 1.256 353 F CB 0.298 39.309 39.000 0.019 0.000 0.996 353 F HN 0.106 nan 8.300 nan 0.000 0.564 354 L N 6.070 127.361 121.223 0.114 0.000 2.386 354 L HA 0.485 4.826 4.340 0.002 0.000 0.271 354 L C -0.749 176.224 176.870 0.173 0.000 0.993 354 L CA -0.847 54.084 54.840 0.152 0.000 0.819 354 L CB 2.139 44.214 42.059 0.027 0.000 1.294 354 L HN 0.508 nan 8.230 nan 0.000 0.414 355 E N 0.934 121.255 120.200 0.203 0.000 2.222 355 E HA 0.416 4.768 4.350 0.002 0.000 0.267 355 E C 0.173 176.790 176.600 0.029 0.000 0.884 355 E CA -0.534 55.966 56.400 0.167 0.000 0.764 355 E CB 2.502 32.325 29.700 0.205 0.000 1.169 355 E HN 0.730 nan 8.360 nan 0.000 0.413 356 A N 2.911 125.698 122.820 -0.054 0.000 1.908 356 A HA -0.258 4.064 4.320 0.002 0.000 0.218 356 A C 1.953 179.235 177.584 -0.503 0.000 1.181 356 A CA 1.855 53.709 52.037 -0.305 0.000 0.627 356 A CB -0.345 18.533 19.000 -0.204 0.000 0.818 356 A HN 0.827 nan 8.150 nan 0.000 0.445 357 E N -0.071 120.077 120.200 -0.087 0.000 2.049 357 E HA -0.218 4.133 4.350 0.002 0.000 0.198 357 E C 1.920 178.555 176.600 0.058 0.000 1.007 357 E CA 1.509 57.981 56.400 0.120 0.000 0.809 357 E CB -0.274 29.528 29.700 0.170 0.000 0.749 357 E HN 0.637 nan 8.360 nan 0.000 0.450 358 L N 0.089 121.339 121.223 0.044 0.000 2.187 358 L HA -0.186 4.156 4.340 0.002 0.000 0.213 358 L C 2.464 179.346 176.870 0.021 0.000 1.100 358 L CA 0.897 55.767 54.840 0.050 0.000 0.765 358 L CB -0.448 41.648 42.059 0.063 0.000 0.904 358 L HN 0.235 nan 8.230 nan 0.000 0.437 359 F N -0.173 119.659 119.950 -0.197 0.000 2.146 359 F HA -0.243 4.286 4.527 0.003 0.000 0.298 359 F C 2.300 178.020 175.800 -0.132 0.000 1.096 359 F CA 1.410 59.279 58.000 -0.219 0.000 1.275 359 F CB -0.199 38.584 39.000 -0.362 0.000 1.008 359 F HN -0.047 nan 8.300 nan 0.000 0.480 360 Y N 0.571 121.015 120.300 0.241 0.000 2.242 360 Y HA -0.139 4.412 4.550 0.002 0.000 0.291 360 Y C 2.313 178.233 175.900 0.033 0.000 1.137 360 Y CA 1.137 59.328 58.100 0.151 0.000 1.181 360 Y CB -1.160 37.384 38.460 0.140 0.000 0.989 360 Y HN -0.005 nan 8.280 nan 0.000 0.527 361 K N -1.055 119.439 120.400 0.156 0.000 2.152 361 K HA -0.064 4.258 4.320 0.002 0.000 0.206 361 K C 1.730 178.336 176.600 0.010 0.000 1.048 361 K CA 1.342 57.676 56.287 0.078 0.000 0.933 361 K CB -0.356 32.183 32.500 0.065 0.000 0.721 361 K HN 0.547 nan 8.250 nan 0.000 0.447 362 G N 0.419 109.177 108.800 -0.070 0.000 2.705 362 G HA2 -0.168 3.794 3.960 0.002 0.000 0.193 362 G HA3 -0.168 3.794 3.960 0.002 0.000 0.193 362 G C 0.201 174.995 174.900 -0.177 0.000 1.015 362 G CA -0.354 44.666 45.100 -0.133 0.000 0.743 362 G HN 0.136 nan 8.290 nan 0.000 0.476 363 I N 2.733 123.236 120.570 -0.113 0.000 3.051 363 I HA 0.129 4.301 4.170 0.002 0.000 0.290 363 I C 0.552 176.582 176.117 -0.146 0.000 1.166 363 I CA 0.756 62.004 61.300 -0.086 0.000 1.479 363 I CB -0.346 37.642 38.000 -0.020 0.000 1.505 363 I HN 0.113 nan 8.210 nan 0.000 0.654 364 R N 7.836 128.236 120.500 -0.166 0.000 2.513 364 R HA 0.434 4.776 4.340 0.002 0.000 0.301 364 R C -2.549 173.709 176.300 -0.070 0.000 0.968 364 R CA -1.751 54.245 56.100 -0.172 0.000 0.872 364 R CB 1.855 31.961 30.300 -0.324 0.000 1.177 364 R HN 0.274 nan 8.270 nan 0.000 0.444 365 P HA 0.064 nan 4.420 nan 0.000 0.275 365 P C -0.617 176.708 177.300 0.042 0.000 1.227 365 P CA -0.320 62.798 63.100 0.030 0.000 0.781 365 P CB 1.253 32.971 31.700 0.031 0.000 0.906 366 A N 5.045 127.924 122.820 0.097 0.000 3.026 366 A HA 0.223 4.544 4.320 0.002 0.000 0.272 366 A C 0.612 178.256 177.584 0.100 0.000 1.782 366 A CA -0.359 51.733 52.037 0.092 0.000 1.451 366 A CB -1.488 17.596 19.000 0.140 0.000 1.081 366 A HN 0.475 nan 8.150 nan 0.000 0.611 367 I N 1.642 122.260 120.570 0.080 0.000 2.281 367 I HA 0.042 4.214 4.170 0.002 0.000 0.293 367 I C 0.470 176.642 176.117 0.091 0.000 1.085 367 I CA -0.544 60.811 61.300 0.092 0.000 1.257 367 I CB 0.455 38.497 38.000 0.070 0.000 1.430 367 I HN 0.480 nan 8.210 nan 0.000 0.489 368 N N 5.827 124.597 118.700 0.116 0.000 2.380 368 N HA -0.026 4.715 4.740 0.002 0.000 0.292 368 N C 1.047 176.582 175.510 0.042 0.000 1.302 368 N CA 0.113 53.200 53.050 0.063 0.000 1.007 368 N CB 0.691 39.183 38.487 0.008 0.000 1.408 368 N HN 0.430 nan 8.380 nan 0.000 0.487 369 V N 3.032 122.973 119.914 0.044 0.000 2.380 369 V HA -0.242 3.879 4.120 0.002 0.000 0.251 369 V C 2.350 178.457 176.094 0.021 0.000 1.063 369 V CA 2.202 64.527 62.300 0.041 0.000 1.055 369 V CB -1.209 30.645 31.823 0.053 0.000 0.657 369 V HN 0.785 nan 8.190 nan 0.000 0.455 370 G N -0.280 108.521 108.800 0.001 0.000 2.440 370 G HA2 -0.199 3.763 3.960 0.002 0.000 0.218 370 G HA3 -0.199 3.763 3.960 0.002 0.000 0.218 370 G C 1.555 176.428 174.900 -0.044 0.000 1.154 370 G CA 1.179 46.265 45.100 -0.023 0.000 0.767 370 G HN 0.492 nan 8.290 nan 0.000 0.552 371 L N 0.330 121.506 121.223 -0.079 0.000 2.200 371 L HA 0.157 4.499 4.340 0.002 0.000 0.200 371 L C 1.344 178.225 176.870 0.018 0.000 1.072 371 L CA -0.068 54.721 54.840 -0.085 0.000 0.787 371 L CB -0.444 41.444 42.059 -0.284 0.000 0.957 371 L HN -0.025 nan 8.230 nan 0.000 0.459 372 S N 1.084 116.819 115.700 0.059 0.000 2.626 372 S HA 0.208 4.679 4.470 0.002 0.000 0.303 372 S C -0.115 174.517 174.600 0.054 0.000 1.256 372 S CA -0.106 58.145 58.200 0.085 0.000 1.069 372 S CB 0.191 63.442 63.200 0.085 0.000 0.807 372 S HN 0.216 nan 8.310 nan 0.000 0.500 373 V N 0.472 120.419 119.914 0.054 0.000 3.159 373 V HA 0.973 5.094 4.120 0.002 0.000 0.308 373 V C -0.488 175.627 176.094 0.035 0.000 1.190 373 V CA -0.841 61.482 62.300 0.038 0.000 1.037 373 V CB 2.217 34.059 31.823 0.033 0.000 1.060 373 V HN 0.648 nan 8.190 nan 0.000 0.437 374 S N 0.255 115.970 115.700 0.026 0.000 2.720 374 S HA 0.506 4.977 4.470 0.002 0.000 0.278 374 S C 0.485 175.095 174.600 0.017 0.000 1.172 374 S CA -0.672 57.540 58.200 0.021 0.000 1.019 374 S CB 1.764 64.974 63.200 0.016 0.000 1.049 374 S HN 0.859 nan 8.310 nan 0.000 0.483 375 R N 2.745 123.255 120.500 0.018 0.000 2.148 375 R HA -0.003 4.338 4.340 0.002 0.000 0.223 375 R C 1.599 177.907 176.300 0.013 0.000 1.088 375 R CA 1.230 57.340 56.100 0.016 0.000 0.985 375 R CB -0.327 29.985 30.300 0.019 0.000 0.880 375 R HN 0.522 nan 8.270 nan 0.000 0.451 376 V N 0.379 120.299 119.914 0.011 0.000 2.407 376 V HA -0.013 4.108 4.120 0.002 0.000 0.245 376 V C 1.748 177.846 176.094 0.006 0.000 1.041 376 V CA 1.452 63.757 62.300 0.008 0.000 1.040 376 V CB -0.929 30.897 31.823 0.004 0.000 0.671 376 V HN 0.661 nan 8.190 nan 0.000 0.455 377 G N 0.569 109.372 108.800 0.005 0.000 2.614 377 G HA2 -0.394 3.567 3.960 0.002 0.000 0.303 377 G HA3 -0.394 3.567 3.960 0.002 0.000 0.303 377 G C 1.089 175.990 174.900 0.001 0.000 1.270 377 G CA 0.670 45.773 45.100 0.004 0.000 0.988 377 G HN 0.410 nan 8.290 nan 0.000 0.551 378 S N 0.843 116.545 115.700 0.002 0.000 2.440 378 S HA -0.025 4.446 4.470 0.002 0.000 0.240 378 S C 2.752 177.352 174.600 0.001 0.000 1.014 378 S CA 2.029 60.230 58.200 0.001 0.000 0.980 378 S CB -0.660 62.542 63.200 0.003 0.000 0.775 378 S HN 1.671 nan 8.310 nan 0.000 0.499 379 A N 0.848 123.671 122.820 0.004 0.000 2.042 379 A HA 0.062 4.384 4.320 0.002 0.000 0.222 379 A C 1.699 179.288 177.584 0.009 0.000 1.167 379 A CA 1.665 53.710 52.037 0.013 0.000 0.649 379 A CB -0.445 18.566 19.000 0.018 0.000 0.809 379 A HN 0.584 nan 8.150 nan 0.000 0.457 380 A N -1.401 121.412 122.820 -0.013 0.000 2.643 380 A HA 0.508 4.829 4.320 0.002 0.000 0.295 380 A C 0.105 177.658 177.584 -0.052 0.000 1.065 380 A CA -0.042 51.969 52.037 -0.043 0.000 0.986 380 A CB -0.007 18.960 19.000 -0.055 0.000 1.212 380 A HN 0.506 nan 8.150 nan 0.000 0.516 381 Q N 0.540 120.321 119.800 -0.033 0.000 2.375 381 Q HA 0.565 4.906 4.340 0.002 0.000 0.271 381 Q C -1.257 174.728 176.000 -0.024 0.000 1.074 381 Q CA -0.577 55.210 55.803 -0.028 0.000 0.808 381 Q CB 2.342 31.074 28.738 -0.010 0.000 1.327 381 Q HN 0.136 nan 8.270 nan 0.000 0.441 382 V N 4.745 124.645 119.914 -0.024 0.000 2.540 382 V HA -0.065 4.057 4.120 0.002 0.000 0.297 382 V C 1.144 177.235 176.094 -0.006 0.000 1.024 382 V CA 0.557 62.847 62.300 -0.017 0.000 1.105 382 V CB 0.630 32.449 31.823 -0.008 0.000 0.938 382 V HN 0.883 nan 8.190 nan 0.000 0.482 383 K N 3.634 124.030 120.400 -0.007 0.000 2.209 383 K HA -0.152 4.169 4.320 0.002 0.000 0.204 383 K C 2.124 178.723 176.600 -0.001 0.000 1.048 383 K CA 1.325 57.611 56.287 -0.002 0.000 0.940 383 K CB -0.173 32.325 32.500 -0.004 0.000 0.729 383 K HN 0.842 nan 8.250 nan 0.000 0.451 384 A N 0.945 123.763 122.820 -0.003 0.000 1.972 384 A HA -0.142 4.179 4.320 0.002 0.000 0.219 384 A C 1.975 179.563 177.584 0.006 0.000 1.169 384 A CA 1.214 53.248 52.037 -0.005 0.000 0.635 384 A CB -0.187 18.810 19.000 -0.005 0.000 0.810 384 A HN 0.226 nan 8.150 nan 0.000 0.446 385 L N -0.987 120.246 121.223 0.015 0.000 2.408 385 L HA 0.211 4.553 4.340 0.002 0.000 0.215 385 L C 2.031 178.920 176.870 0.032 0.000 1.081 385 L CA 1.652 56.510 54.840 0.030 0.000 0.840 385 L CB -0.360 41.717 42.059 0.030 0.000 1.002 385 L HN 0.398 nan 8.230 nan 0.000 0.468 386 K N -0.601 119.812 120.400 0.021 0.000 2.147 386 K HA -0.190 4.131 4.320 0.002 0.000 0.205 386 K C 1.780 178.397 176.600 0.028 0.000 1.049 386 K CA 1.549 57.849 56.287 0.021 0.000 0.936 386 K CB -0.005 32.501 32.500 0.011 0.000 0.722 386 K HN 0.473 nan 8.250 nan 0.000 0.446 387 Q N 0.005 119.823 119.800 0.029 0.000 2.436 387 Q HA -0.065 4.276 4.340 0.002 0.000 0.209 387 Q C 1.557 177.600 176.000 0.071 0.000 0.965 387 Q CA 1.164 56.990 55.803 0.038 0.000 0.910 387 Q CB 0.452 29.203 28.738 0.022 0.000 0.980 387 Q HN 0.351 nan 8.270 nan 0.000 0.491 388 V N -5.862 114.101 119.914 0.082 0.000 3.432 388 V HA 0.461 4.583 4.120 0.002 0.000 0.298 388 V C 1.199 177.357 176.094 0.105 0.000 1.464 388 V CA 0.503 62.879 62.300 0.127 0.000 1.046 388 V CB 0.553 32.475 31.823 0.165 0.000 0.887 388 V HN 0.100 nan 8.190 nan 0.000 0.441 389 A N 1.074 123.937 122.820 0.072 0.000 2.140 389 A HA 0.492 4.813 4.320 0.002 0.000 0.209 389 A C 2.080 179.689 177.584 0.041 0.000 1.181 389 A CA 0.939 53.012 52.037 0.060 0.000 0.824 389 A CB -0.491 18.536 19.000 0.046 0.000 0.879 389 A HN 0.637 nan 8.150 nan 0.000 0.480 390 G N 0.765 109.583 108.800 0.030 0.000 2.450 390 G HA2 -0.203 3.759 3.960 0.002 0.000 0.220 390 G HA3 -0.203 3.759 3.960 0.002 0.000 0.220 390 G C 1.777 176.662 174.900 -0.025 0.000 1.130 390 G CA 1.801 46.904 45.100 0.004 0.000 0.760 390 G HN 0.795 nan 8.290 nan 0.000 0.557 391 S N -0.214 115.479 115.700 -0.012 0.000 2.470 391 S HA 0.133 4.604 4.470 0.002 0.000 0.222 391 S C 2.082 176.632 174.600 -0.085 0.000 1.024 391 S CA 0.582 58.721 58.200 -0.103 0.000 0.931 391 S CB -0.111 63.075 63.200 -0.024 0.000 0.791 391 S HN 0.171 nan 8.310 nan 0.000 0.513 392 L N 1.967 123.240 121.223 0.083 0.000 2.201 392 L HA 0.200 4.541 4.340 0.002 0.000 0.212 392 L C 2.228 179.154 176.870 0.094 0.000 1.105 392 L CA 1.622 56.562 54.840 0.166 0.000 0.775 392 L CB -0.566 41.570 42.059 0.128 0.000 0.913 392 L HN 0.300 nan 8.230 nan 0.000 0.440 393 K N -1.189 119.225 120.400 0.022 0.000 2.228 393 K HA -0.127 4.194 4.320 0.002 0.000 0.202 393 K C 1.968 178.554 176.600 -0.024 0.000 1.051 393 K CA 0.922 57.215 56.287 0.010 0.000 0.960 393 K CB -0.015 32.484 32.500 -0.001 0.000 0.743 393 K HN 0.317 nan 8.250 nan 0.000 0.458 394 L N 0.616 121.766 121.223 -0.121 0.000 1.993 394 L HA -0.062 4.279 4.340 0.002 0.000 0.206 394 L C 1.716 178.498 176.870 -0.146 0.000 1.074 394 L CA 1.722 56.435 54.840 -0.212 0.000 0.746 394 L CB -0.765 41.041 42.059 -0.422 0.000 0.896 394 L HN 0.060 nan 8.230 nan 0.000 0.435 395 F N -0.082 119.875 119.950 0.013 0.000 2.063 395 F HA -0.276 4.252 4.527 0.002 0.000 0.298 395 F C 2.402 178.231 175.800 0.048 0.000 1.109 395 F CA 1.777 59.785 58.000 0.014 0.000 1.212 395 F CB -1.287 37.702 39.000 -0.018 0.000 0.973 395 F HN 0.039 nan 8.300 nan 0.000 0.480 396 L N -0.501 120.858 121.223 0.227 0.000 2.079 396 L HA -0.238 4.103 4.340 0.002 0.000 0.210 396 L C 2.704 179.685 176.870 0.185 0.000 1.081 396 L CA 1.116 56.071 54.840 0.192 0.000 0.752 396 L CB -1.119 41.018 42.059 0.130 0.000 0.896 396 L HN 0.195 nan 8.230 nan 0.000 0.433 397 A N -0.209 122.676 122.820 0.108 0.000 1.877 397 A HA -0.248 4.074 4.320 0.002 0.000 0.216 397 A C 2.209 179.837 177.584 0.074 0.000 1.186 397 A CA 1.608 53.685 52.037 0.067 0.000 0.620 397 A CB -0.460 18.552 19.000 0.019 0.000 0.822 397 A HN 0.500 nan 8.150 nan 0.000 0.443 398 Q N -2.350 117.504 119.800 0.089 0.000 2.297 398 Q HA -0.113 4.228 4.340 0.002 0.000 0.204 398 Q C 1.827 177.898 176.000 0.119 0.000 0.962 398 Q CA 1.216 57.066 55.803 0.079 0.000 0.879 398 Q CB -0.227 28.555 28.738 0.074 0.000 0.947 398 Q HN 0.834 nan 8.270 nan 0.000 0.462 399 Y N 1.434 121.760 120.300 0.043 0.000 2.263 399 Y HA -0.088 4.463 4.550 0.002 0.000 0.292 399 Y C 1.836 177.759 175.900 0.039 0.000 1.130 399 Y CA 1.294 59.418 58.100 0.040 0.000 1.179 399 Y CB 0.146 38.636 38.460 0.050 0.000 0.998 399 Y HN -0.125 nan 8.280 nan 0.000 0.532 400 R N 0.163 120.647 120.500 -0.026 0.000 2.189 400 R HA -0.114 4.227 4.340 0.002 0.000 0.223 400 R C 1.902 178.151 176.300 -0.084 0.000 1.092 400 R CA 1.522 57.557 56.100 -0.108 0.000 0.989 400 R CB -0.165 30.130 30.300 -0.008 0.000 0.876 400 R HN 0.529 nan 8.270 nan 0.000 0.457 401 E N 0.037 120.215 120.200 -0.036 0.000 2.170 401 E HA -0.046 4.305 4.350 0.002 0.000 0.191 401 E C 0.778 177.394 176.600 0.026 0.000 0.981 401 E CA 0.764 57.165 56.400 0.001 0.000 0.830 401 E CB 0.428 30.132 29.700 0.007 0.000 0.775 401 E HN 0.055 nan 8.360 nan 0.000 0.470 402 V N 0.782 120.672 119.914 -0.039 0.000 3.039 402 V HA 0.238 4.359 4.120 0.002 0.000 0.369 402 V C 1.110 177.219 176.094 0.025 0.000 1.344 402 V CA 0.406 62.684 62.300 -0.036 0.000 1.270 402 V CB 0.293 31.986 31.823 -0.217 0.000 1.284 402 V HN 0.190 nan 8.190 nan 0.000 0.518 403 A N 0.577 123.356 122.820 -0.069 0.000 2.072 403 A HA 0.284 4.605 4.320 0.002 0.000 0.216 403 A C 2.279 179.855 177.584 -0.013 0.000 1.156 403 A CA 1.307 53.224 52.037 -0.200 0.000 0.701 403 A CB -0.037 18.758 19.000 -0.342 0.000 0.816 403 A HN 0.591 nan 8.150 nan 0.000 0.458 404 A N -0.870 122.015 122.820 0.107 0.000 1.968 404 A HA 0.110 4.431 4.320 0.002 0.000 0.217 404 A C 1.744 179.375 177.584 0.078 0.000 1.169 404 A CA 1.070 53.132 52.037 0.042 0.000 0.638 404 A CB -0.675 18.348 19.000 0.038 0.000 0.812 404 A HN 0.419 nan 8.150 nan 0.000 0.446 405 F N 0.378 120.401 119.950 0.121 0.000 2.216 405 F HA -0.058 4.470 4.527 0.002 0.000 0.300 405 F C 2.674 178.569 175.800 0.159 0.000 1.085 405 F CA 0.648 58.809 58.000 0.269 0.000 1.326 405 F CB -0.618 38.480 39.000 0.164 0.000 1.027 405 F HN 0.248 nan 8.300 nan 0.000 0.497 406 A N -0.437 122.519 122.820 0.227 0.000 2.131 406 A HA -0.232 4.089 4.320 0.002 0.000 0.220 406 A C 2.036 179.634 177.584 0.024 0.000 1.158 406 A CA 1.549 53.658 52.037 0.119 0.000 0.665 406 A CB -0.700 18.351 19.000 0.085 0.000 0.795 406 A HN 0.520 nan 8.150 nan 0.000 0.460 407 Q N -1.859 117.875 119.800 -0.111 0.000 2.424 407 Q HA 0.157 4.499 4.340 0.002 0.000 0.204 407 Q C -0.449 175.363 176.000 -0.314 0.000 0.933 407 Q CA -0.044 55.599 55.803 -0.268 0.000 0.929 407 Q CB 0.178 28.655 28.738 -0.434 0.000 1.037 407 Q HN 0.655 nan 8.270 nan 0.000 0.511 408 F N 0.142 120.091 119.950 -0.003 0.000 2.380 408 F HA 0.414 4.942 4.527 0.003 0.000 0.319 408 F C 1.443 177.251 175.800 0.014 0.000 1.113 408 F CA -0.778 57.215 58.000 -0.012 0.000 1.056 408 F CB 0.095 39.070 39.000 -0.042 0.000 1.289 408 F HN -0.101 nan 8.300 nan 0.000 0.515 409 G N -0.453 108.492 108.800 0.242 0.000 2.661 409 G HA2 0.074 4.036 3.960 0.002 0.000 0.272 409 G HA3 0.074 4.036 3.960 0.002 0.000 0.272 409 G C 0.847 175.818 174.900 0.119 0.000 1.296 409 G CA 0.003 45.183 45.100 0.132 0.000 0.998 409 G HN 0.642 nan 8.290 nan 0.000 0.553 410 S N -0.881 114.866 115.700 0.079 0.000 2.595 410 S HA -0.060 4.411 4.470 0.002 0.000 0.235 410 S C 1.444 176.082 174.600 0.063 0.000 0.974 410 S CA 0.938 59.178 58.200 0.067 0.000 0.942 410 S CB -0.434 62.792 63.200 0.043 0.000 0.766 410 S HN 0.502 nan 8.310 nan 0.000 0.536 411 D N 1.352 121.790 120.400 0.063 0.000 2.403 411 D HA -0.018 4.623 4.640 0.002 0.000 0.227 411 D C 0.361 176.695 176.300 0.056 0.000 0.995 411 D CA 0.399 54.425 54.000 0.042 0.000 0.928 411 D CB -0.120 40.691 40.800 0.018 0.000 0.887 411 D HN 0.475 nan 8.370 nan 0.000 0.529 412 L N 2.764 124.043 121.223 0.094 0.000 2.453 412 L HA 0.017 4.358 4.340 0.002 0.000 0.272 412 L C 1.186 178.095 176.870 0.066 0.000 1.182 412 L CA -0.531 54.381 54.840 0.120 0.000 0.858 412 L CB 0.390 42.552 42.059 0.171 0.000 1.120 412 L HN -0.007 nan 8.230 nan 0.000 0.474 413 D N 2.593 123.022 120.400 0.049 0.000 2.346 413 D HA -0.023 4.618 4.640 0.002 0.000 0.236 413 D C 0.837 177.144 176.300 0.011 0.000 1.259 413 D CA 0.078 54.091 54.000 0.021 0.000 0.898 413 D CB 1.069 41.875 40.800 0.009 0.000 1.178 413 D HN 0.563 nan 8.370 nan 0.000 0.457 414 A N 0.603 123.424 122.820 0.002 0.000 1.929 414 A HA -0.138 4.184 4.320 0.002 0.000 0.216 414 A C 2.291 179.868 177.584 -0.012 0.000 1.176 414 A CA 1.747 53.782 52.037 -0.004 0.000 0.628 414 A CB -0.770 18.226 19.000 -0.006 0.000 0.816 414 A HN 0.613 nan 8.150 nan 0.000 0.444 415 S N 0.096 115.786 115.700 -0.017 0.000 2.365 415 S HA -0.231 4.240 4.470 0.002 0.000 0.221 415 S C 2.344 176.923 174.600 -0.035 0.000 1.037 415 S CA 3.068 61.254 58.200 -0.023 0.000 1.060 415 S CB -0.921 62.263 63.200 -0.027 0.000 0.974 415 S HN 0.837 nan 8.310 nan 0.000 0.427 416 T N -0.300 114.214 114.554 -0.066 0.000 2.788 416 T HA -0.097 4.254 4.350 0.002 0.000 0.268 416 T C 1.885 176.558 174.700 -0.045 0.000 1.044 416 T CA 1.741 63.775 62.100 -0.110 0.000 1.139 416 T CB -0.631 68.079 68.868 -0.263 0.000 0.867 416 T HN 0.555 nan 8.240 nan 0.000 0.454 417 K N 0.648 121.040 120.400 -0.013 0.000 2.113 417 K HA -0.270 4.051 4.320 0.002 0.000 0.208 417 K C 2.592 179.196 176.600 0.007 0.000 1.047 417 K CA 1.838 58.134 56.287 0.016 0.000 0.928 417 K CB -0.266 32.245 32.500 0.019 0.000 0.716 417 K HN 0.399 nan 8.250 nan 0.000 0.446 418 Q N 0.502 120.297 119.800 -0.009 0.000 2.084 418 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 418 Q C 1.660 177.647 176.000 -0.021 0.000 0.978 418 Q CA 2.459 58.247 55.803 -0.025 0.000 0.844 418 Q CB -0.532 28.191 28.738 -0.025 0.000 0.898 418 Q HN 0.332 nan 8.270 nan 0.000 0.426 419 T N 0.687 115.251 114.554 0.017 0.000 2.684 419 T HA -0.139 4.213 4.350 0.002 0.000 0.267 419 T C 1.532 176.290 174.700 0.096 0.000 1.036 419 T CA 1.404 63.543 62.100 0.066 0.000 1.148 419 T CB -0.271 68.656 68.868 0.099 0.000 0.863 419 T HN 0.157 nan 8.240 nan 0.000 0.436 420 L N 0.889 122.187 121.223 0.126 0.000 2.083 420 L HA -0.066 4.275 4.340 0.002 0.000 0.209 420 L C 2.628 179.522 176.870 0.039 0.000 1.083 420 L CA 1.127 56.083 54.840 0.193 0.000 0.752 420 L CB -1.052 41.106 42.059 0.165 0.000 0.899 420 L HN 0.141 nan 8.230 nan 0.000 0.433 421 V N -0.751 119.151 119.914 -0.019 0.000 2.287 421 V HA -0.274 3.847 4.120 0.002 0.000 0.248 421 V C 2.757 178.760 176.094 -0.151 0.000 1.053 421 V CA 1.534 63.788 62.300 -0.076 0.000 1.027 421 V CB -0.632 31.143 31.823 -0.080 0.000 0.646 421 V HN 0.387 nan 8.190 nan 0.000 0.447 422 R N 0.565 120.950 120.500 -0.191 0.000 2.064 422 R HA -0.053 4.288 4.340 0.002 0.000 0.228 422 R C 2.572 178.661 176.300 -0.352 0.000 1.144 422 R CA 1.634 57.565 56.100 -0.282 0.000 0.932 422 R CB -1.565 28.519 30.300 -0.359 0.000 0.833 422 R HN 0.537 nan 8.270 nan 0.000 0.429 423 G N 1.649 110.146 108.800 -0.505 0.000 2.574 423 G HA2 -0.320 3.641 3.960 0.002 0.000 0.220 423 G HA3 -0.320 3.641 3.960 0.002 0.000 0.220 423 G C 1.320 175.686 174.900 -0.890 0.000 1.173 423 G CA 1.167 45.580 45.100 -1.146 0.000 0.772 423 G HN 0.428 nan 8.290 nan 0.000 0.585 424 E N -0.007 119.875 120.200 -0.530 0.000 2.097 424 E HA -0.167 4.185 4.350 0.002 0.000 0.196 424 E C 2.796 179.287 176.600 -0.181 0.000 1.000 424 E CA 1.083 57.358 56.400 -0.208 0.000 0.804 424 E CB -0.122 29.538 29.700 -0.066 0.000 0.740 424 E HN 0.408 nan 8.360 nan 0.000 0.454 425 R N 0.172 120.551 120.500 -0.202 0.000 2.080 425 R HA 0.028 4.369 4.340 0.002 0.000 0.222 425 R C 2.516 178.724 176.300 -0.155 0.000 1.107 425 R CA 0.575 56.576 56.100 -0.164 0.000 0.980 425 R CB -0.167 30.025 30.300 -0.181 0.000 0.879 425 R HN 0.128 nan 8.270 nan 0.000 0.439 426 L N 0.130 121.236 121.223 -0.195 0.000 2.083 426 L HA -0.155 4.187 4.340 0.002 0.000 0.209 426 L C 2.081 178.889 176.870 -0.104 0.000 1.083 426 L CA 1.315 56.070 54.840 -0.142 0.000 0.752 426 L CB -0.575 41.393 42.059 -0.152 0.000 0.899 426 L HN 0.229 nan 8.230 nan 0.000 0.433 427 T N -1.675 112.795 114.554 -0.141 0.000 2.904 427 T HA -0.194 4.157 4.350 0.002 0.000 0.267 427 T C 1.828 176.503 174.700 -0.042 0.000 1.059 427 T CA 0.934 62.992 62.100 -0.070 0.000 1.137 427 T CB -0.048 68.789 68.868 -0.051 0.000 0.879 427 T HN 0.164 nan 8.240 nan 0.000 0.467 428 Q N 0.710 120.476 119.800 -0.057 0.000 2.230 428 Q HA 0.135 4.477 4.340 0.002 0.000 0.202 428 Q C 1.936 177.926 176.000 -0.017 0.000 0.963 428 Q CA 1.075 56.858 55.803 -0.033 0.000 0.866 428 Q CB -0.529 28.186 28.738 -0.040 0.000 0.931 428 Q HN 0.495 nan 8.270 nan 0.000 0.452 429 L N -0.672 120.539 121.223 -0.019 0.000 2.109 429 L HA -0.082 4.259 4.340 0.002 0.000 0.207 429 L C 2.017 178.895 176.870 0.012 0.000 1.086 429 L CA 0.654 55.498 54.840 0.008 0.000 0.760 429 L CB -0.369 41.694 42.059 0.007 0.000 0.910 429 L HN 0.248 nan 8.230 nan 0.000 0.437 430 L N -0.239 120.986 121.223 0.004 0.000 2.265 430 L HA -0.148 4.193 4.340 0.002 0.000 0.215 430 L C 0.904 177.776 176.870 0.003 0.000 1.117 430 L CA 0.742 55.588 54.840 0.009 0.000 0.782 430 L CB -0.593 41.473 42.059 0.011 0.000 0.914 430 L HN 0.144 nan 8.230 nan 0.000 0.441 431 K N 2.092 122.488 120.400 -0.006 0.000 2.395 431 K HA 0.001 4.322 4.320 0.002 0.000 0.283 431 K C 0.036 176.630 176.600 -0.010 0.000 1.068 431 K CA 0.419 56.695 56.287 -0.019 0.000 1.039 431 K CB 0.192 32.676 32.500 -0.026 0.000 0.924 431 K HN 0.148 nan 8.250 nan 0.000 0.468 432 Q N 3.757 123.548 119.800 -0.016 0.000 2.321 432 Q HA 0.161 4.503 4.340 0.002 0.000 0.270 432 Q C -0.821 175.168 176.000 -0.019 0.000 1.032 432 Q CA -0.859 54.940 55.803 -0.007 0.000 0.784 432 Q CB 1.225 29.964 28.738 0.001 0.000 1.264 432 Q HN 0.492 nan 8.270 nan 0.000 0.448 433 N N 2.631 121.327 118.700 -0.006 0.000 2.381 433 N HA -0.034 4.707 4.740 0.002 0.000 0.241 433 N C -0.420 175.076 175.510 -0.023 0.000 1.279 433 N CA 0.195 53.241 53.050 -0.006 0.000 0.896 433 N CB 0.678 39.180 38.487 0.026 0.000 1.118 433 N HN 0.631 nan 8.380 nan 0.000 0.438 434 Q N 0.384 120.147 119.800 -0.061 0.000 2.373 434 Q HA -0.013 4.329 4.340 0.002 0.000 0.255 434 Q C -0.615 175.326 176.000 -0.099 0.000 0.980 434 Q CA -0.167 55.501 55.803 -0.225 0.000 0.882 434 Q CB 0.258 28.731 28.738 -0.441 0.000 1.249 434 Q HN 0.550 nan 8.270 nan 0.000 0.438 435 Y N 0.047 120.360 120.300 0.022 0.000 4.272 435 Y HA -0.231 4.320 4.550 0.002 0.000 0.232 435 Y C -0.350 175.592 175.900 0.071 0.000 1.149 435 Y CA 0.934 59.058 58.100 0.040 0.000 1.961 435 Y CB -2.081 36.447 38.460 0.113 0.000 1.611 435 Y HN 0.427 nan 8.280 nan 0.000 0.682 436 S N 0.272 116.049 115.700 0.128 0.000 2.300 436 S HA 0.265 4.737 4.470 0.002 0.000 0.172 436 S C -2.370 172.260 174.600 0.050 0.000 1.484 436 S CA -0.826 57.429 58.200 0.092 0.000 1.265 436 S CB 1.429 64.673 63.200 0.074 0.000 1.313 436 S HN 0.089 nan 8.310 nan 0.000 0.387 437 P HA 0.296 nan 4.420 nan 0.000 0.271 437 P C -0.830 176.477 177.300 0.013 0.000 1.218 437 P CA -0.286 62.832 63.100 0.030 0.000 0.780 437 P CB 0.883 32.604 31.700 0.035 0.000 0.901 438 L N 1.458 122.688 121.223 0.012 0.000 2.362 438 L HA 0.623 4.964 4.340 0.002 0.000 0.271 438 L C 0.707 177.577 176.870 0.001 0.000 1.002 438 L CA -1.207 53.633 54.840 -0.001 0.000 0.818 438 L CB 1.923 43.987 42.059 0.009 0.000 1.298 438 L HN 0.376 nan 8.230 nan 0.000 0.420 439 A N 1.370 124.175 122.820 -0.026 0.000 2.346 439 A HA 0.322 4.643 4.320 0.002 0.000 0.252 439 A C 1.177 178.776 177.584 0.026 0.000 1.089 439 A CA -0.067 51.963 52.037 -0.012 0.000 0.797 439 A CB 0.333 19.291 19.000 -0.070 0.000 1.047 439 A HN 0.851 nan 8.150 nan 0.000 0.494 440 T N 0.502 115.093 114.554 0.062 0.000 2.759 440 T HA -0.165 4.187 4.350 0.002 0.000 0.269 440 T C 1.579 176.296 174.700 0.029 0.000 1.042 440 T CA 2.003 64.136 62.100 0.055 0.000 1.140 440 T CB -0.405 68.505 68.868 0.070 0.000 0.864 440 T HN 0.888 nan 8.240 nan 0.000 0.455 441 E N 1.454 121.662 120.200 0.013 0.000 2.267 441 E HA -0.181 4.170 4.350 0.002 0.000 0.197 441 E C 1.605 178.195 176.600 -0.017 0.000 0.998 441 E CA 1.183 57.576 56.400 -0.010 0.000 0.830 441 E CB -0.241 29.442 29.700 -0.028 0.000 0.751 441 E HN 0.567 nan 8.360 nan 0.000 0.491 442 E N 0.160 120.355 120.200 -0.009 0.000 2.460 442 E HA 0.016 4.367 4.350 0.002 0.000 0.200 442 E C 1.876 178.497 176.600 0.034 0.000 1.011 442 E CA 0.006 56.402 56.400 -0.006 0.000 0.912 442 E CB 0.325 30.011 29.700 -0.022 0.000 0.953 442 E HN 0.333 nan 8.360 nan 0.000 0.494 443 Q N 0.320 120.144 119.800 0.040 0.000 2.089 443 Q HA -0.050 4.291 4.340 0.002 0.000 0.195 443 Q C 2.349 178.394 176.000 0.076 0.000 0.963 443 Q CA 0.927 56.764 55.803 0.057 0.000 0.834 443 Q CB 0.159 28.927 28.738 0.050 0.000 0.906 443 Q HN 0.079 nan 8.270 nan 0.000 0.452 444 V N 1.929 121.882 119.914 0.065 0.000 2.250 444 V HA -0.242 3.879 4.120 0.002 0.000 0.250 444 V C -0.814 175.357 176.094 0.129 0.000 1.060 444 V CA 2.253 64.598 62.300 0.075 0.000 1.030 444 V CB -1.674 30.166 31.823 0.030 0.000 0.643 444 V HN 0.262 nan 8.190 nan 0.000 0.445 445 P HA -0.141 nan 4.420 nan 0.000 0.216 445 P C 1.823 179.305 177.300 0.303 0.000 1.150 445 P CA 1.484 64.751 63.100 0.278 0.000 0.843 445 P CB -0.072 31.799 31.700 0.284 0.000 0.787 446 L N -1.799 119.550 121.223 0.211 0.000 2.131 446 L HA -0.077 4.264 4.340 0.002 0.000 0.206 446 L C 2.256 179.179 176.870 0.088 0.000 1.087 446 L CA 0.893 55.809 54.840 0.127 0.000 0.767 446 L CB -0.729 41.398 42.059 0.113 0.000 0.917 446 L HN -0.084 nan 8.230 nan 0.000 0.441 447 I N -0.819 119.815 120.570 0.106 0.000 2.286 447 I HA -0.286 3.885 4.170 0.002 0.000 0.245 447 I C 2.529 178.711 176.117 0.109 0.000 1.104 447 I CA 1.583 62.940 61.300 0.094 0.000 1.397 447 I CB -1.062 36.999 38.000 0.102 0.000 1.072 447 I HN 0.237 nan 8.210 nan 0.000 0.417 448 Y N 2.238 122.547 120.300 0.014 0.000 2.181 448 Y HA -0.178 4.373 4.550 0.002 0.000 0.288 448 Y C 2.570 178.433 175.900 -0.062 0.000 1.146 448 Y CA 1.657 59.752 58.100 -0.008 0.000 1.164 448 Y CB -0.295 38.162 38.460 -0.005 0.000 0.982 448 Y HN 0.114 nan 8.280 nan 0.000 0.515 449 A N -0.367 122.381 122.820 -0.120 0.000 1.968 449 A HA 0.014 4.335 4.320 0.002 0.000 0.217 449 A C 2.433 179.916 177.584 -0.169 0.000 1.169 449 A CA 1.402 53.281 52.037 -0.263 0.000 0.638 449 A CB -1.456 17.419 19.000 -0.208 0.000 0.812 449 A HN 0.562 nan 8.150 nan 0.000 0.446 450 G N -0.459 108.277 108.800 -0.106 0.000 2.404 450 G HA2 -0.025 3.936 3.960 0.002 0.000 0.214 450 G HA3 -0.025 3.936 3.960 0.002 0.000 0.214 450 G C 1.499 176.305 174.900 -0.156 0.000 1.189 450 G CA 1.108 46.140 45.100 -0.114 0.000 0.789 450 G HN 0.261 nan 8.290 nan 0.000 0.533 451 V N 2.008 121.857 119.914 -0.108 0.000 2.255 451 V HA -0.242 3.879 4.120 0.002 0.000 0.247 451 V C 2.683 178.678 176.094 -0.165 0.000 1.051 451 V CA 1.993 64.242 62.300 -0.085 0.000 1.018 451 V CB -0.582 31.298 31.823 0.095 0.000 0.641 451 V HN 0.339 nan 8.190 nan 0.000 0.445 452 N N 0.505 119.108 118.700 -0.162 0.000 2.149 452 N HA -0.092 4.649 4.740 0.002 0.000 0.188 452 N C 1.487 176.951 175.510 -0.078 0.000 1.019 452 N CA 1.688 54.678 53.050 -0.098 0.000 0.857 452 N CB -0.217 38.197 38.487 -0.122 0.000 0.997 452 N HN 0.689 nan 8.380 nan 0.000 0.426 453 G N 0.066 108.827 108.800 -0.066 0.000 2.327 453 G HA2 -0.165 3.796 3.960 0.002 0.000 0.159 453 G HA3 -0.165 3.796 3.960 0.002 0.000 0.159 453 G C -0.243 174.575 174.900 -0.137 0.000 1.056 453 G CA -0.254 44.757 45.100 -0.150 0.000 0.751 453 G HN 0.405 nan 8.290 nan 0.000 0.488 454 H N -0.751 118.189 119.070 -0.217 0.000 2.539 454 H HA 0.408 4.965 4.556 0.002 0.000 0.267 454 H C 2.162 177.337 175.328 -0.255 0.000 0.982 454 H CA 0.570 56.505 56.048 -0.188 0.000 1.146 454 H CB 0.372 30.047 29.762 -0.146 0.000 1.382 454 H HN 0.390 nan 8.280 nan 0.000 0.577 455 L N -0.418 120.681 121.223 -0.207 0.000 2.672 455 L HA 0.067 4.409 4.340 0.002 0.000 0.236 455 L C 1.489 178.204 176.870 -0.259 0.000 1.092 455 L CA 0.357 54.983 54.840 -0.357 0.000 0.887 455 L CB 0.287 42.090 42.059 -0.426 0.000 1.168 455 L HN 0.088 nan 8.230 nan 0.000 0.502 456 D N 0.491 120.767 120.400 -0.206 0.000 2.190 456 D HA -0.167 4.474 4.640 0.002 0.000 0.200 456 D C 2.038 178.253 176.300 -0.140 0.000 0.992 456 D CA 1.655 55.553 54.000 -0.170 0.000 0.854 456 D CB 0.003 40.704 40.800 -0.165 0.000 0.936 456 D HN 0.418 nan 8.370 nan 0.000 0.462 457 G N 0.182 108.897 108.800 -0.141 0.000 2.551 457 G HA2 0.043 4.004 3.960 0.002 0.000 0.216 457 G HA3 0.043 4.004 3.960 0.002 0.000 0.216 457 G C 0.968 175.815 174.900 -0.088 0.000 1.137 457 G CA -0.180 44.857 45.100 -0.105 0.000 0.798 457 G HN 0.198 nan 8.290 nan 0.000 0.536 458 I N 1.101 121.602 120.570 -0.116 0.000 2.581 458 I HA 0.152 4.323 4.170 0.002 0.000 0.288 458 I C 0.144 176.217 176.117 -0.073 0.000 1.047 458 I CA -0.581 60.675 61.300 -0.074 0.000 1.374 458 I CB 1.117 39.008 38.000 -0.182 0.000 1.423 458 I HN 0.099 nan 8.210 nan 0.000 0.549 459 E N 3.182 123.369 120.200 -0.021 0.000 2.415 459 E HA -0.062 4.290 4.350 0.002 0.000 0.262 459 E C 0.504 177.085 176.600 -0.032 0.000 1.038 459 E CA -0.279 56.108 56.400 -0.023 0.000 0.921 459 E CB 0.810 30.509 29.700 -0.002 0.000 0.950 459 E HN 0.396 nan 8.360 nan 0.000 0.438 460 L N 2.886 124.088 121.223 -0.035 0.000 2.622 460 L HA -0.067 4.275 4.340 0.002 0.000 0.233 460 L C 1.725 178.588 176.870 -0.012 0.000 1.156 460 L CA 1.220 56.038 54.840 -0.036 0.000 0.866 460 L CB -0.210 41.829 42.059 -0.033 0.000 0.980 460 L HN 0.431 nan 8.230 nan 0.000 0.448 461 S N -1.015 114.688 115.700 0.005 0.000 2.492 461 S HA 0.104 4.576 4.470 0.002 0.000 0.218 461 S C 1.770 176.398 174.600 0.045 0.000 1.016 461 S CA -0.020 58.192 58.200 0.021 0.000 0.916 461 S CB -0.003 63.210 63.200 0.020 0.000 0.791 461 S HN 0.564 nan 8.310 nan 0.000 0.513 462 R N 0.674 121.212 120.500 0.063 0.000 2.359 462 R HA 0.320 4.661 4.340 0.002 0.000 0.231 462 R C 1.117 177.488 176.300 0.119 0.000 0.913 462 R CA -0.145 56.030 56.100 0.125 0.000 1.075 462 R CB 0.036 30.468 30.300 0.219 0.000 1.087 462 R HN 0.372 nan 8.270 nan 0.000 0.515 463 I N 0.483 121.084 120.570 0.053 0.000 2.361 463 I HA -0.138 4.034 4.170 0.002 0.000 0.251 463 I C 2.247 178.442 176.117 0.130 0.000 1.133 463 I CA 1.463 62.790 61.300 0.045 0.000 1.413 463 I CB -1.229 36.764 38.000 -0.013 0.000 1.073 463 I HN 0.242 nan 8.210 nan 0.000 0.424 464 G N 1.836 110.696 108.800 0.100 0.000 2.434 464 G HA2 -0.241 3.720 3.960 0.002 0.000 0.214 464 G HA3 -0.241 3.720 3.960 0.002 0.000 0.214 464 G C 1.425 176.394 174.900 0.115 0.000 1.202 464 G CA 0.758 45.913 45.100 0.092 0.000 0.788 464 G HN 0.620 nan 8.290 nan 0.000 0.539 465 E N -0.492 119.787 120.200 0.133 0.000 2.333 465 E HA -0.090 4.261 4.350 0.002 0.000 0.198 465 E C 2.044 178.740 176.600 0.160 0.000 1.007 465 E CA 0.522 57.006 56.400 0.141 0.000 0.845 465 E CB -0.388 29.411 29.700 0.165 0.000 0.766 465 E HN 0.402 nan 8.360 nan 0.000 0.507 466 F N 2.470 122.421 119.950 0.002 0.000 2.134 466 F HA -0.127 4.401 4.527 0.002 0.000 0.299 466 F C 2.237 178.059 175.800 0.037 0.000 1.097 466 F CA 1.910 59.869 58.000 -0.068 0.000 1.264 466 F CB -0.128 38.775 39.000 -0.162 0.000 1.001 466 F HN 0.005 nan 8.300 nan 0.000 0.479 467 E N -0.352 119.849 120.200 0.002 0.000 2.051 467 E HA -0.192 4.159 4.350 0.002 0.000 0.192 467 E C 2.243 178.814 176.600 -0.049 0.000 0.991 467 E CA 1.548 57.922 56.400 -0.042 0.000 0.799 467 E CB -0.173 29.555 29.700 0.046 0.000 0.748 467 E HN 0.432 nan 8.360 nan 0.000 0.449 468 S N 0.538 116.231 115.700 -0.010 0.000 2.354 468 S HA -0.204 4.267 4.470 0.002 0.000 0.219 468 S C 2.200 176.774 174.600 -0.042 0.000 1.035 468 S CA 1.685 59.879 58.200 -0.010 0.000 1.037 468 S CB -0.489 62.728 63.200 0.029 0.000 0.956 468 S HN 0.507 nan 8.310 nan 0.000 0.428 469 S N 1.160 116.857 115.700 -0.004 0.000 2.419 469 S HA -0.087 4.384 4.470 0.002 0.000 0.233 469 S C 1.642 176.094 174.600 -0.247 0.000 1.016 469 S CA 0.967 59.177 58.200 0.016 0.000 0.974 469 S CB -0.649 62.699 63.200 0.246 0.000 0.786 469 S HN 0.443 nan 8.310 nan 0.000 0.492 470 F N 2.381 121.983 119.950 -0.581 0.000 2.128 470 F HA 0.225 4.753 4.527 0.002 0.000 0.295 470 F C 1.893 177.402 175.800 -0.486 0.000 1.100 470 F CA 0.723 58.171 58.000 -0.919 0.000 1.260 470 F CB -0.450 37.969 39.000 -0.968 0.000 1.009 470 F HN 0.119 nan 8.300 nan 0.000 0.476 471 L N 0.042 121.037 121.223 -0.379 0.000 2.017 471 L HA -0.245 4.096 4.340 0.002 0.000 0.208 471 L C 2.783 179.467 176.870 -0.310 0.000 1.073 471 L CA 1.678 56.308 54.840 -0.350 0.000 0.745 471 L CB -1.213 40.747 42.059 -0.164 0.000 0.894 471 L HN 0.310 nan 8.230 nan 0.000 0.432 472 S N -0.863 114.707 115.700 -0.216 0.000 2.400 472 S HA -0.297 4.174 4.470 0.002 0.000 0.232 472 S C 1.992 176.489 174.600 -0.172 0.000 1.025 472 S CA 1.253 59.360 58.200 -0.155 0.000 0.993 472 S CB -0.879 62.272 63.200 -0.081 0.000 0.808 472 S HN 0.457 nan 8.310 nan 0.000 0.478 473 Y N 2.367 122.432 120.300 -0.392 0.000 2.089 473 Y HA -0.041 4.510 4.550 0.002 0.000 0.282 473 Y C 1.986 177.686 175.900 -0.332 0.000 1.139 473 Y CA 1.415 59.284 58.100 -0.385 0.000 1.123 473 Y CB -0.798 37.276 38.460 -0.643 0.000 0.980 473 Y HN 0.199 nan 8.280 nan 0.000 0.493 474 L N 0.789 121.719 121.223 -0.489 0.000 2.042 474 L HA -0.228 4.113 4.340 0.002 0.000 0.210 474 L C 2.036 178.705 176.870 -0.336 0.000 1.076 474 L CA 1.879 56.462 54.840 -0.428 0.000 0.749 474 L CB -0.809 40.993 42.059 -0.429 0.000 0.893 474 L HN 0.119 nan 8.230 nan 0.000 0.432 475 K N -1.100 119.128 120.400 -0.286 0.000 2.611 475 K HA 0.060 4.382 4.320 0.002 0.000 0.193 475 K C 1.173 177.650 176.600 -0.206 0.000 1.026 475 K CA 0.530 56.691 56.287 -0.209 0.000 1.063 475 K CB -0.009 32.391 32.500 -0.168 0.000 0.839 475 K HN 0.219 nan 8.250 nan 0.000 0.505 476 S N -0.587 114.947 115.700 -0.277 0.000 2.648 476 S HA 0.146 4.617 4.470 0.002 0.000 0.270 476 S C 0.858 175.259 174.600 -0.333 0.000 1.082 476 S CA -0.422 57.629 58.200 -0.250 0.000 1.116 476 S CB 0.393 63.475 63.200 -0.198 0.000 1.040 476 S HN 0.250 nan 8.310 nan 0.000 0.572 477 N N 0.535 118.917 118.700 -0.531 0.000 2.325 477 N HA 0.138 4.879 4.740 0.002 0.000 0.220 477 N C -0.265 174.757 175.510 -0.813 0.000 1.176 477 N CA 0.511 53.130 53.050 -0.718 0.000 0.861 477 N CB 0.404 38.252 38.487 -1.065 0.000 1.230 477 N HN 0.302 nan 8.380 nan 0.000 0.479 478 H N -0.112 118.752 119.070 -0.344 0.000 2.549 478 H HA 0.243 4.800 4.556 0.002 0.000 0.253 478 H C 0.629 175.840 175.328 -0.196 0.000 1.170 478 H CA -0.230 55.677 56.048 -0.234 0.000 0.943 478 H CB 0.333 29.958 29.762 -0.227 0.000 1.849 478 H HN 0.128 nan 8.280 nan 0.000 0.603 479 N N 1.512 120.135 118.700 -0.129 0.000 2.272 479 N HA -0.151 4.590 4.740 0.002 0.000 0.185 479 N C 1.515 176.980 175.510 -0.074 0.000 1.014 479 N CA 1.262 54.245 53.050 -0.112 0.000 0.870 479 N CB 0.330 38.744 38.487 -0.122 0.000 0.975 479 N HN 0.452 nan 8.380 nan 0.000 0.433 480 E N -0.404 119.762 120.200 -0.057 0.000 2.204 480 E HA -0.116 4.235 4.350 0.002 0.000 0.194 480 E C 1.793 178.373 176.600 -0.033 0.000 0.989 480 E CA 0.695 57.071 56.400 -0.040 0.000 0.824 480 E CB -0.026 29.656 29.700 -0.030 0.000 0.756 480 E HN 0.461 nan 8.360 nan 0.000 0.477 481 L N 0.462 121.669 121.223 -0.027 0.000 2.044 481 L HA -0.138 4.203 4.340 0.002 0.000 0.205 481 L C 2.445 179.284 176.870 -0.052 0.000 1.075 481 L CA 0.768 55.584 54.840 -0.039 0.000 0.747 481 L CB -0.441 41.590 42.059 -0.046 0.000 0.903 481 L HN 0.149 nan 8.230 nan 0.000 0.435 482 L N -0.079 121.107 121.223 -0.061 0.000 2.042 482 L HA -0.204 4.137 4.340 0.002 0.000 0.210 482 L C 2.851 179.691 176.870 -0.051 0.000 1.076 482 L CA 2.024 56.825 54.840 -0.065 0.000 0.749 482 L CB -1.158 40.850 42.059 -0.085 0.000 0.893 482 L HN 0.472 nan 8.230 nan 0.000 0.432 483 T N -3.584 110.940 114.554 -0.050 0.000 2.915 483 T HA -0.211 4.140 4.350 0.002 0.000 0.269 483 T C 1.629 176.311 174.700 -0.030 0.000 1.071 483 T CA 1.187 63.263 62.100 -0.040 0.000 1.132 483 T CB -0.176 68.667 68.868 -0.042 0.000 0.878 483 T HN 0.390 nan 8.240 nan 0.000 0.479 484 E N 0.694 120.875 120.200 -0.032 0.000 2.216 484 E HA 0.019 4.370 4.350 0.002 0.000 0.192 484 E C 1.981 178.566 176.600 -0.025 0.000 0.988 484 E CA 0.530 56.914 56.400 -0.027 0.000 0.834 484 E CB -0.165 29.517 29.700 -0.030 0.000 0.772 484 E HN 0.627 nan 8.360 nan 0.000 0.479 485 I N 0.306 120.858 120.570 -0.030 0.000 2.500 485 I HA -0.143 4.029 4.170 0.002 0.000 0.252 485 I C 2.718 178.829 176.117 -0.009 0.000 1.142 485 I CA 0.518 61.802 61.300 -0.025 0.000 1.451 485 I CB -0.233 37.748 38.000 -0.033 0.000 1.093 485 I HN 0.052 nan 8.210 nan 0.000 0.430 486 R N 1.299 121.795 120.500 -0.007 0.000 2.092 486 R HA -0.144 4.197 4.340 0.002 0.000 0.231 486 R C 1.958 178.270 176.300 0.020 0.000 1.119 486 R CA 1.452 57.558 56.100 0.011 0.000 0.970 486 R CB 0.110 30.409 30.300 -0.002 0.000 0.864 486 R HN 0.412 nan 8.270 nan 0.000 0.440 487 E N -0.259 119.944 120.200 0.005 0.000 2.075 487 E HA -0.069 4.282 4.350 0.002 0.000 0.190 487 E C 1.948 178.550 176.600 0.003 0.000 0.969 487 E CA 0.754 57.158 56.400 0.007 0.000 0.815 487 E CB 0.194 29.893 29.700 -0.002 0.000 0.776 487 E HN 0.245 nan 8.360 nan 0.000 0.457 488 K N -0.240 120.157 120.400 -0.005 0.000 2.062 488 K HA -0.012 4.309 4.320 0.002 0.000 0.205 488 K C 1.383 177.979 176.600 -0.007 0.000 1.051 488 K CA 0.858 57.140 56.287 -0.008 0.000 0.941 488 K CB 0.059 32.551 32.500 -0.013 0.000 0.719 488 K HN 0.280 nan 8.250 nan 0.000 0.440 489 G N 1.597 110.394 108.800 -0.005 0.000 2.162 489 G HA2 -0.273 3.689 3.960 0.002 0.000 0.260 489 G HA3 -0.273 3.689 3.960 0.002 0.000 0.260 489 G C -0.259 174.635 174.900 -0.010 0.000 0.976 489 G CA 0.598 45.695 45.100 -0.004 0.000 0.655 489 G HN 0.403 nan 8.290 nan 0.000 0.533 490 E N -1.241 118.950 120.200 -0.016 0.000 2.410 490 E HA 0.728 5.079 4.350 0.002 0.000 0.269 490 E C -0.575 176.006 176.600 -0.032 0.000 0.937 490 E CA -1.071 55.317 56.400 -0.020 0.000 0.793 490 E CB 1.687 31.377 29.700 -0.016 0.000 1.314 490 E HN 0.127 nan 8.360 nan 0.000 0.447 491 L N 1.778 122.979 121.223 -0.038 0.000 2.353 491 L HA 0.364 4.706 4.340 0.002 0.000 0.270 491 L C -0.491 176.350 176.870 -0.049 0.000 1.003 491 L CA -0.571 54.233 54.840 -0.059 0.000 0.862 491 L CB 1.484 43.488 42.059 -0.091 0.000 1.221 491 L HN 0.389 nan 8.230 nan 0.000 0.430 492 S N 1.211 116.885 115.700 -0.043 0.000 2.603 492 S HA 0.173 4.645 4.470 0.002 0.000 0.268 492 S C 1.186 175.766 174.600 -0.034 0.000 1.317 492 S CA -0.688 57.493 58.200 -0.031 0.000 1.012 492 S CB 1.374 64.559 63.200 -0.024 0.000 0.926 492 S HN 0.545 nan 8.310 nan 0.000 0.539 493 K N 1.027 121.415 120.400 -0.020 0.000 2.218 493 K HA -0.195 4.126 4.320 0.002 0.000 0.205 493 K C 1.549 178.139 176.600 -0.016 0.000 1.046 493 K CA 1.485 57.764 56.287 -0.012 0.000 0.933 493 K CB -0.111 32.389 32.500 -0.001 0.000 0.728 493 K HN 0.466 nan 8.250 nan 0.000 0.454 494 E N 0.872 121.061 120.200 -0.019 0.000 2.046 494 E HA -0.098 4.254 4.350 0.002 0.000 0.190 494 E C 1.921 178.500 176.600 -0.034 0.000 0.982 494 E CA 0.858 57.248 56.400 -0.018 0.000 0.800 494 E CB -0.186 29.505 29.700 -0.014 0.000 0.756 494 E HN 0.188 nan 8.360 nan 0.000 0.449 495 L N 0.208 121.400 121.223 -0.053 0.000 2.056 495 L HA -0.137 4.204 4.340 0.002 0.000 0.207 495 L C 2.310 179.102 176.870 -0.130 0.000 1.078 495 L CA 0.861 55.651 54.840 -0.084 0.000 0.749 495 L CB -0.488 41.517 42.059 -0.089 0.000 0.901 495 L HN 0.157 nan 8.230 nan 0.000 0.433 496 L N -0.271 120.871 121.223 -0.134 0.000 2.129 496 L HA -0.236 4.105 4.340 0.002 0.000 0.212 496 L C 2.770 179.585 176.870 -0.090 0.000 1.087 496 L CA 1.279 56.006 54.840 -0.188 0.000 0.757 496 L CB -0.746 41.258 42.059 -0.093 0.000 0.896 496 L HN 0.278 nan 8.230 nan 0.000 0.434 497 A N -1.157 121.645 122.820 -0.030 0.000 1.935 497 A HA -0.078 4.244 4.320 0.002 0.000 0.214 497 A C 2.476 180.066 177.584 0.010 0.000 1.178 497 A CA 1.360 53.409 52.037 0.020 0.000 0.640 497 A CB -0.310 18.704 19.000 0.023 0.000 0.825 497 A HN 0.310 nan 8.150 nan 0.000 0.447 498 S N -0.294 115.389 115.700 -0.028 0.000 2.387 498 S HA -0.089 4.382 4.470 0.002 0.000 0.226 498 S C 1.830 176.383 174.600 -0.079 0.000 1.026 498 S CA 1.293 59.469 58.200 -0.041 0.000 0.972 498 S CB -0.317 62.856 63.200 -0.045 0.000 0.814 498 S HN 0.447 nan 8.310 nan 0.000 0.477 499 L N 2.204 123.366 121.223 -0.102 0.000 2.056 499 L HA 0.048 4.389 4.340 0.002 0.000 0.207 499 L C 2.146 179.057 176.870 0.068 0.000 1.078 499 L CA 1.805 56.586 54.840 -0.098 0.000 0.749 499 L CB -0.548 41.356 42.059 -0.259 0.000 0.901 499 L HN 0.128 nan 8.230 nan 0.000 0.433 500 K N -1.354 119.138 120.400 0.154 0.000 2.057 500 K HA -0.186 4.136 4.320 0.002 0.000 0.207 500 K C 2.339 179.034 176.600 0.158 0.000 1.049 500 K CA 1.515 57.974 56.287 0.286 0.000 0.931 500 K CB -0.257 32.427 32.500 0.307 0.000 0.714 500 K HN 0.388 nan 8.250 nan 0.000 0.440 501 S N -0.239 115.524 115.700 0.104 0.000 2.382 501 S HA -0.091 4.380 4.470 0.002 0.000 0.228 501 S C 1.886 176.548 174.600 0.102 0.000 1.027 501 S CA 1.174 59.433 58.200 0.098 0.000 0.991 501 S CB -0.217 63.025 63.200 0.071 0.000 0.823 501 S HN 0.464 nan 8.310 nan 0.000 0.469 502 A N 0.270 123.096 122.820 0.009 0.000 1.968 502 A HA 0.035 4.356 4.320 0.002 0.000 0.217 502 A C 2.291 180.032 177.584 0.262 0.000 1.169 502 A CA 1.860 53.875 52.037 -0.037 0.000 0.638 502 A CB -1.176 17.440 19.000 -0.641 0.000 0.812 502 A HN 0.576 nan 8.150 nan 0.000 0.446 503 T N 0.172 114.878 114.554 0.254 0.000 2.698 503 T HA -0.108 4.243 4.350 0.002 0.000 0.260 503 T C 1.709 176.583 174.700 0.290 0.000 1.044 503 T CA 1.533 63.825 62.100 0.320 0.000 1.149 503 T CB -0.307 68.618 68.868 0.095 0.000 0.864 503 T HN 0.640 nan 8.240 nan 0.000 0.419 504 E N 1.044 121.390 120.200 0.243 0.000 2.209 504 E HA -0.121 4.230 4.350 0.002 0.000 0.196 504 E C 2.358 179.081 176.600 0.206 0.000 0.993 504 E CA 1.011 57.569 56.400 0.263 0.000 0.819 504 E CB -0.142 29.699 29.700 0.234 0.000 0.745 504 E HN 0.312 nan 8.360 nan 0.000 0.477 505 S N -0.071 115.766 115.700 0.228 0.000 2.371 505 S HA -0.129 4.343 4.470 0.002 0.000 0.224 505 S C 1.644 176.358 174.600 0.191 0.000 1.029 505 S CA 0.640 58.969 58.200 0.215 0.000 0.978 505 S CB -0.174 63.197 63.200 0.286 0.000 0.833 505 S HN 0.330 nan 8.310 nan 0.000 0.466 506 F N 2.202 122.186 119.950 0.056 0.000 2.163 506 F HA 0.054 4.582 4.527 0.002 0.000 0.297 506 F C 2.004 177.858 175.800 0.091 0.000 1.094 506 F CA 1.087 59.039 58.000 -0.080 0.000 1.290 506 F CB -0.543 38.391 39.000 -0.111 0.000 1.017 506 F HN 0.049 nan 8.300 nan 0.000 0.483 507 V N 0.571 120.539 119.914 0.091 0.000 2.490 507 V HA -0.280 3.842 4.120 0.002 0.000 0.250 507 V C 2.711 178.821 176.094 0.026 0.000 1.061 507 V CA 1.611 63.940 62.300 0.048 0.000 1.064 507 V CB -1.708 30.195 31.823 0.133 0.000 0.670 507 V HN 0.456 nan 8.190 nan 0.000 0.461 508 A N -0.301 122.540 122.820 0.034 0.000 1.855 508 A HA -0.237 4.084 4.320 0.002 0.000 0.215 508 A C 2.465 180.039 177.584 -0.016 0.000 1.191 508 A CA 2.388 54.436 52.037 0.018 0.000 0.613 508 A CB -1.060 17.966 19.000 0.043 0.000 0.829 508 A HN 0.441 nan 8.150 nan 0.000 0.442 509 T N -1.729 112.803 114.554 -0.037 0.000 3.051 509 T HA 0.020 4.371 4.350 0.002 0.000 0.269 509 T C 0.463 175.109 174.700 -0.089 0.000 1.127 509 T CA 0.392 62.460 62.100 -0.053 0.000 1.107 509 T CB -0.644 68.207 68.868 -0.030 0.000 0.898 509 T HN 0.246 nan 8.240 nan 0.000 0.517 510 F N 0.000 119.751 119.950 -0.331 0.000 2.286 510 F HA 0.000 4.528 4.527 0.002 0.000 0.279 510 F CA 0.000 57.801 58.000 -0.331 0.000 1.383 510 F CB 0.000 38.720 39.000 -0.466 0.000 1.145 510 F HN 0.000 nan 8.300 nan 0.000 0.574