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 3dad_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVVTVRVQYL EDTDPFASAN FPEPRRAPTC SLDGALPLGA QIPAVHRLLG DATA SEQUENCE APLKLEDSAL QVSPSGYYLD TELSLEEQRE MXXGFYEEIS KGRKPTLILR DATA SEQUENCE TQLSVRVNAI LEKLYSSSGP ELRRSLFSLK QIFQEDKDLV PEFVHSEGLS DATA SEQUENCE CLIRVGAAAD HNYQSYILRA LGQLMLFVDG MLGVVAHSDT IQWLYTLCAS DATA SEQUENCE LSRLVVKTAL KLLLVFVEYS ENNAPLFIRA VNSVASTTGA PPWANLVSIL DATA SEQUENCE EEKNGADPEL LVYTVTLINK TLAALPDQDS FYDVTDALEQ QGMEALVQRH DATA SEQUENCE LGTAGTDVDL RTQLVLYENA LKLEDG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.644 174.600 0.073 0.000 1.055 14 S CA 0.000 58.230 58.200 0.050 0.000 1.107 14 S CB 0.000 63.223 63.200 0.038 0.000 0.593 15 V N 0.135 120.088 119.914 0.065 0.000 2.532 15 V HA 0.976 5.100 4.120 0.007 0.000 0.295 15 V C 0.049 176.193 176.094 0.083 0.000 1.041 15 V CA -0.217 62.125 62.300 0.069 0.000 0.926 15 V CB 0.677 32.529 31.823 0.048 0.000 0.992 15 V HN 1.886 nan 8.190 nan 0.000 0.457 16 V N 0.855 120.824 119.914 0.091 0.000 2.789 16 V HA 0.784 4.908 4.120 0.007 0.000 0.311 16 V C -0.228 175.904 176.094 0.062 0.000 1.073 16 V CA -0.250 62.103 62.300 0.088 0.000 0.921 16 V CB 1.600 33.502 31.823 0.132 0.000 1.009 16 V HN 0.978 nan 8.190 nan 0.000 0.426 17 T N 4.436 119.013 114.554 0.039 0.000 2.794 17 T HA 0.785 5.139 4.350 0.007 0.000 0.280 17 T C -0.039 174.675 174.700 0.025 0.000 0.987 17 T CA -0.123 61.995 62.100 0.031 0.000 0.993 17 T CB 1.373 70.253 68.868 0.020 0.000 0.939 17 T HN 1.515 nan 8.240 nan 0.000 0.449 18 V N 1.358 121.297 119.914 0.041 0.000 3.105 18 V HA 0.788 4.912 4.120 0.007 0.000 0.311 18 V C -0.767 175.351 176.094 0.041 0.000 1.287 18 V CA -1.542 60.788 62.300 0.049 0.000 1.066 18 V CB 2.109 33.995 31.823 0.104 0.000 1.105 18 V HN 0.790 nan 8.190 nan 0.000 0.462 19 R N 0.163 120.690 120.500 0.045 0.000 2.664 19 R HA 0.859 5.203 4.340 0.007 0.000 0.286 19 R C -1.280 175.045 176.300 0.042 0.000 0.967 19 R CA -0.291 55.831 56.100 0.037 0.000 0.933 19 R CB 2.030 32.348 30.300 0.029 0.000 1.146 19 R HN 1.376 nan 8.270 nan 0.000 0.468 20 V N 0.108 120.047 119.914 0.041 0.000 2.760 20 V HA 0.588 4.712 4.120 0.007 0.000 0.309 20 V C -1.168 174.960 176.094 0.057 0.000 1.077 20 V CA -0.761 61.567 62.300 0.046 0.000 0.910 20 V CB 1.932 33.785 31.823 0.049 0.000 1.008 20 V HN 0.858 nan 8.190 nan 0.000 0.424 21 Q N 2.225 122.063 119.800 0.063 0.000 2.495 21 Q HA 0.560 4.904 4.340 0.007 0.000 0.287 21 Q C -2.062 174.018 176.000 0.134 0.000 1.078 21 Q CA -0.784 55.071 55.803 0.087 0.000 0.793 21 Q CB 3.311 32.082 28.738 0.054 0.000 1.459 21 Q HN 0.907 nan 8.270 nan 0.000 0.422 22 Y N 1.155 121.465 120.300 0.017 0.000 2.341 22 Y HA 0.538 5.093 4.550 0.007 0.000 0.337 22 Y C -1.674 174.233 175.900 0.012 0.000 1.014 22 Y CA -0.890 57.218 58.100 0.013 0.000 1.111 22 Y CB 0.780 39.256 38.460 0.026 0.000 1.194 22 Y HN 0.529 nan 8.280 nan 0.000 0.462 23 L N 6.506 127.290 121.223 -0.732 0.000 2.305 23 L HA 0.410 4.754 4.340 0.007 0.000 0.284 23 L C -0.489 175.850 176.870 -0.885 0.000 1.013 23 L CA -0.582 53.888 54.840 -0.618 0.000 0.819 23 L CB 1.063 42.943 42.059 -0.298 0.000 1.227 23 L HN 0.649 nan 8.230 nan 0.000 0.417 24 E N 3.496 123.307 120.200 -0.649 0.000 1.861 24 E HA 0.071 4.425 4.350 0.007 0.000 0.263 24 E C -0.734 175.755 176.600 -0.185 0.000 1.137 24 E CA -0.045 56.128 56.400 -0.379 0.000 0.944 24 E CB 0.521 30.131 29.700 -0.151 0.000 1.092 24 E HN 0.563 nan 8.360 nan 0.000 0.420 25 D N 0.376 120.689 120.400 -0.145 0.000 2.670 25 D HA 0.050 4.694 4.640 0.007 0.000 0.255 25 D C 0.976 177.250 176.300 -0.042 0.000 1.286 25 D CA -0.283 53.661 54.000 -0.093 0.000 0.830 25 D CB 0.551 41.294 40.800 -0.095 0.000 1.065 25 D HN -0.012 nan 8.370 nan 0.000 0.486 26 T N -0.041 114.509 114.554 -0.007 0.000 2.665 26 T HA -0.191 4.163 4.350 0.007 0.000 0.268 26 T C 0.357 175.074 174.700 0.027 0.000 1.035 26 T CA 1.494 63.610 62.100 0.027 0.000 1.151 26 T CB -0.268 68.634 68.868 0.055 0.000 0.862 26 T HN 0.250 nan 8.240 nan 0.000 0.438 27 D N 0.473 120.887 120.400 0.024 0.000 2.453 27 D HA 0.317 4.961 4.640 0.007 0.000 0.238 27 D C -1.975 174.322 176.300 -0.006 0.000 1.088 27 D CA -2.386 51.648 54.000 0.057 0.000 0.854 27 D CB 1.682 42.535 40.800 0.089 0.000 1.076 27 D HN -0.085 nan 8.370 nan 0.000 0.533 28 P HA -0.096 nan 4.420 nan 0.000 0.218 28 P C 0.651 177.713 177.300 -0.396 0.000 1.148 28 P CA 0.888 63.804 63.100 -0.307 0.000 0.822 28 P CB 0.082 31.492 31.700 -0.484 0.000 0.784 29 F N -0.942 118.957 119.950 -0.085 0.000 2.748 29 F HA 0.151 4.682 4.527 0.007 0.000 0.299 29 F C 1.629 177.389 175.800 -0.066 0.000 1.154 29 F CA -0.227 57.723 58.000 -0.084 0.000 1.446 29 F CB -0.945 38.012 39.000 -0.073 0.000 1.112 29 F HN -0.164 nan 8.300 nan 0.000 0.584 30 A N 0.229 123.085 122.820 0.060 0.000 2.327 30 A HA 0.591 4.915 4.320 0.007 0.000 0.255 30 A C 0.875 178.443 177.584 -0.025 0.000 1.099 30 A CA 0.049 52.100 52.037 0.023 0.000 0.801 30 A CB -0.461 18.545 19.000 0.010 0.000 1.062 30 A HN 0.334 nan 8.150 nan 0.000 0.496 31 S N -0.432 115.252 115.700 -0.027 0.000 2.600 31 S HA 0.551 5.025 4.470 0.007 0.000 0.265 31 S C 0.611 175.152 174.600 -0.098 0.000 1.325 31 S CA -0.011 58.157 58.200 -0.054 0.000 1.002 31 S CB -0.020 63.159 63.200 -0.035 0.000 0.921 31 S HN 2.069 nan 8.310 nan 0.000 0.554 32 A N 2.516 125.250 122.820 -0.143 0.000 2.524 32 A HA 0.448 4.772 4.320 0.007 0.000 0.250 32 A C 0.275 177.678 177.584 -0.302 0.000 1.078 32 A CA -0.247 51.653 52.037 -0.229 0.000 0.761 32 A CB -0.319 18.515 19.000 -0.276 0.000 1.012 32 A HN 0.742 nan 8.150 nan 0.000 0.500 33 N N 0.934 119.464 118.700 -0.283 0.000 2.384 33 N HA 0.595 5.339 4.740 0.007 0.000 0.301 33 N C -0.905 174.419 175.510 -0.310 0.000 1.133 33 N CA -0.163 52.752 53.050 -0.226 0.000 0.853 33 N CB 1.187 39.615 38.487 -0.098 0.000 1.241 33 N HN 0.472 nan 8.380 nan 0.000 0.502 34 F N 0.342 120.264 119.950 -0.047 0.000 2.368 34 F HA 0.429 4.961 4.527 0.007 0.000 0.315 34 F C -0.955 174.808 175.800 -0.062 0.000 1.145 34 F CA -1.355 56.618 58.000 -0.045 0.000 1.095 34 F CB -0.530 38.455 39.000 -0.025 0.000 1.286 34 F HN 0.265 nan 8.300 nan 0.000 0.530 35 P HA 0.222 nan 4.420 nan 0.000 0.252 35 P C 0.590 177.931 177.300 0.069 0.000 1.635 35 P CA 0.910 64.037 63.100 0.046 0.000 1.206 35 P CB -1.065 30.658 31.700 0.038 0.000 1.911 36 E N 1.845 122.081 120.200 0.060 0.000 2.549 36 E HA -0.264 4.091 4.350 0.007 0.000 0.249 36 E C 0.240 176.909 176.600 0.115 0.000 1.084 36 E CA 2.193 58.660 56.400 0.112 0.000 1.243 36 E CB -2.776 27.034 29.700 0.183 0.000 1.105 36 E HN 0.687 nan 8.360 nan 0.000 0.477 37 P HA 0.573 nan 4.420 nan 0.000 0.263 37 P C 0.071 177.404 177.300 0.054 0.000 1.276 37 P CA 0.886 64.040 63.100 0.090 0.000 0.986 37 P CB -1.390 nan 31.700 nan 0.000 1.105 38 R N 2.548 123.071 120.500 0.039 0.000 2.457 38 R HA 0.553 4.897 4.340 0.007 0.000 0.335 38 R C 1.609 177.917 176.300 0.013 0.000 1.003 38 R CA 1.386 57.495 56.100 0.014 0.000 1.003 38 R CB -1.500 28.801 30.300 0.002 0.000 0.950 38 R HN 1.342 nan 8.270 nan 0.000 0.428 39 R N 0.246 120.752 120.500 0.011 0.000 1.322 39 R HA 0.257 4.601 4.340 0.007 0.000 0.064 39 R C 1.128 177.439 176.300 0.018 0.000 0.942 39 R CA 1.815 57.921 56.100 0.010 0.000 1.964 39 R CB -2.466 nan 30.300 nan 0.000 0.343 39 R HN 2.974 nan 8.270 nan 0.000 0.717 40 A N 0.256 123.091 122.820 0.026 0.000 2.412 40 A HA 0.333 4.657 4.320 0.007 0.000 0.676 40 A C -1.584 176.016 177.584 0.027 0.000 0.183 40 A CA 0.275 52.331 52.037 0.032 0.000 0.107 40 A CB -1.366 nan 19.000 nan 0.000 3.914 40 A HN 1.529 nan 8.150 nan 0.000 0.540 41 P HA 0.544 nan 4.420 nan 0.000 0.275 41 P C 0.062 177.377 177.300 0.026 0.000 1.266 41 P CA 0.096 63.211 63.100 0.025 0.000 0.793 41 P CB 0.663 32.378 31.700 0.025 0.000 1.074 42 T N -0.039 114.528 114.554 0.022 0.000 2.888 42 T HA 0.460 4.814 4.350 0.007 0.000 0.284 42 T C -0.614 174.101 174.700 0.024 0.000 1.017 42 T CA -0.292 61.822 62.100 0.023 0.000 1.022 42 T CB 0.930 69.809 68.868 0.018 0.000 1.013 42 T HN 0.607 nan 8.240 nan 0.000 0.465 43 C N 1.715 121.032 119.300 0.029 0.000 2.783 43 C HA 0.709 5.173 4.460 0.007 0.000 0.312 43 C C -0.583 174.427 174.990 0.033 0.000 1.182 43 C CA -0.516 58.520 59.018 0.030 0.000 1.432 43 C CB 1.019 28.779 27.740 0.034 0.000 1.933 43 C HN 0.820 nan 8.230 nan 0.000 0.473 44 S N 5.175 120.894 115.700 0.032 0.000 2.512 44 S HA 0.475 4.949 4.470 0.007 0.000 0.291 44 S C -0.257 174.367 174.600 0.041 0.000 1.151 44 S CA -0.349 57.872 58.200 0.035 0.000 1.120 44 S CB 0.020 63.237 63.200 0.029 0.000 1.029 44 S HN 0.619 nan 8.310 nan 0.000 0.485 45 L N 1.845 123.099 121.223 0.051 0.000 2.456 45 L HA 0.472 4.816 4.340 0.007 0.000 0.257 45 L C 0.368 177.275 176.870 0.062 0.000 1.162 45 L CA -0.786 54.086 54.840 0.054 0.000 0.808 45 L CB 0.436 42.531 42.059 0.059 0.000 1.136 45 L HN 0.368 nan 8.230 nan 0.000 0.466 46 D N -0.012 120.423 120.400 0.058 0.000 2.233 46 D HA 0.272 4.916 4.640 0.007 0.000 0.240 46 D C 0.898 177.246 176.300 0.079 0.000 1.074 46 D CA -0.259 53.779 54.000 0.063 0.000 0.838 46 D CB 1.967 42.795 40.800 0.048 0.000 1.124 46 D HN 0.560 nan 8.370 nan 0.000 0.475 47 G N 2.609 111.470 108.800 0.103 0.000 2.471 47 G HA2 -0.074 3.891 3.960 0.007 0.000 0.219 47 G HA3 -0.074 3.891 3.960 0.007 0.000 0.219 47 G C 1.141 176.103 174.900 0.104 0.000 1.125 47 G CA 0.638 45.818 45.100 0.133 0.000 0.775 47 G HN 0.586 nan 8.290 nan 0.000 0.548 48 A N -0.483 122.381 122.820 0.075 0.000 2.178 48 A HA 0.555 4.880 4.320 0.007 0.000 0.211 48 A C 0.851 178.464 177.584 0.048 0.000 1.157 48 A CA -0.070 52.001 52.037 0.058 0.000 0.780 48 A CB 0.042 19.069 19.000 0.044 0.000 0.828 48 A HN 0.281 nan 8.150 nan 0.000 0.476 49 L N 1.442 122.693 121.223 0.047 0.000 2.325 49 L HA 0.354 4.698 4.340 0.007 0.000 0.278 49 L C -2.265 174.627 176.870 0.037 0.000 1.023 49 L CA -2.560 52.303 54.840 0.038 0.000 0.811 49 L CB 1.548 43.627 42.059 0.033 0.000 1.249 49 L HN 0.015 nan 8.230 nan 0.000 0.431 50 P HA -0.060 nan 4.420 nan 0.000 0.261 50 P C 0.832 178.146 177.300 0.023 0.000 1.173 50 P CA 0.223 63.339 63.100 0.027 0.000 0.760 50 P CB 0.828 32.540 31.700 0.021 0.000 0.783 51 L N 3.143 124.378 121.223 0.019 0.000 2.079 51 L HA -0.176 4.168 4.340 0.007 0.000 0.210 51 L C 2.817 179.694 176.870 0.012 0.000 1.081 51 L CA 2.111 56.958 54.840 0.013 0.000 0.752 51 L CB -1.265 40.793 42.059 -0.002 0.000 0.896 51 L HN 0.525 nan 8.230 nan 0.000 0.433 52 G N -0.322 108.484 108.800 0.010 0.000 2.475 52 G HA2 -0.292 3.672 3.960 0.007 0.000 0.220 52 G HA3 -0.292 3.672 3.960 0.007 0.000 0.220 52 G C 1.605 176.515 174.900 0.017 0.000 1.125 52 G CA 0.843 45.950 45.100 0.011 0.000 0.755 52 G HN 0.507 nan 8.290 nan 0.000 0.565 53 A N -0.498 122.333 122.820 0.018 0.000 2.206 53 A HA 0.195 4.519 4.320 0.007 0.000 0.211 53 A C 2.141 179.739 177.584 0.023 0.000 1.158 53 A CA 1.211 53.260 52.037 0.020 0.000 0.761 53 A CB -0.024 18.988 19.000 0.019 0.000 0.801 53 A HN 0.491 nan 8.150 nan 0.000 0.473 54 Q N -1.112 118.702 119.800 0.024 0.000 2.316 54 Q HA 0.292 4.636 4.340 0.007 0.000 0.235 54 Q C 1.463 177.482 176.000 0.032 0.000 0.863 54 Q CA -0.044 55.775 55.803 0.028 0.000 0.939 54 Q CB 0.159 28.913 28.738 0.028 0.000 1.108 54 Q HN 0.642 nan 8.270 nan 0.000 0.522 55 I N 1.850 122.439 120.570 0.031 0.000 2.264 55 I HA -0.215 3.959 4.170 0.007 0.000 0.248 55 I C -0.841 175.318 176.117 0.068 0.000 1.111 55 I CA 1.139 62.462 61.300 0.038 0.000 1.382 55 I CB -1.196 36.819 38.000 0.024 0.000 1.060 55 I HN 0.101 nan 8.210 nan 0.000 0.418 56 P HA -0.206 nan 4.420 nan 0.000 0.216 56 P C 1.546 178.885 177.300 0.064 0.000 1.150 56 P CA 1.894 65.045 63.100 0.085 0.000 0.843 56 P CB -0.006 31.724 31.700 0.050 0.000 0.787 57 A N -0.823 122.023 122.820 0.043 0.000 1.902 57 A HA -0.156 4.168 4.320 0.007 0.000 0.217 57 A C 2.315 179.924 177.584 0.041 0.000 1.181 57 A CA 1.789 53.843 52.037 0.029 0.000 0.623 57 A CB -1.647 17.368 19.000 0.026 0.000 0.818 57 A HN 0.043 nan 8.150 nan 0.000 0.443 58 V N -0.639 119.311 119.914 0.060 0.000 2.379 58 V HA -0.260 3.864 4.120 0.007 0.000 0.245 58 V C 2.387 178.547 176.094 0.110 0.000 1.044 58 V CA 2.123 64.464 62.300 0.069 0.000 1.036 58 V CB -1.025 30.834 31.823 0.061 0.000 0.664 58 V HN 0.838 nan 8.190 nan 0.000 0.453 59 H N 0.154 119.219 119.070 -0.008 0.000 2.290 59 H HA -0.238 4.322 4.556 0.007 0.000 0.298 59 H C 2.676 177.977 175.328 -0.045 0.000 1.087 59 H CA 2.031 58.060 56.048 -0.032 0.000 1.291 59 H CB 0.217 29.962 29.762 -0.030 0.000 1.369 59 H HN 0.186 nan 8.280 nan 0.000 0.492 60 R N 0.161 120.641 120.500 -0.034 0.000 2.096 60 R HA -0.156 4.188 4.340 0.007 0.000 0.240 60 R C 2.507 178.774 176.300 -0.056 0.000 1.139 60 R CA 1.473 57.501 56.100 -0.120 0.000 0.952 60 R CB -0.470 29.783 30.300 -0.078 0.000 0.854 60 R HN 0.328 nan 8.270 nan 0.000 0.436 61 L N 0.246 121.464 121.223 -0.007 0.000 2.187 61 L HA -0.102 4.242 4.340 0.007 0.000 0.213 61 L C 1.224 178.098 176.870 0.007 0.000 1.100 61 L CA 1.789 56.631 54.840 0.003 0.000 0.765 61 L CB -0.018 42.053 42.059 0.021 0.000 0.904 61 L HN 0.225 nan 8.230 nan 0.000 0.437 62 L N -1.107 120.125 121.223 0.015 0.000 2.693 62 L HA 0.367 4.711 4.340 0.007 0.000 0.235 62 L C 1.520 178.370 176.870 -0.033 0.000 1.127 62 L CA 0.358 55.205 54.840 0.013 0.000 0.914 62 L CB -0.306 41.781 42.059 0.047 0.000 1.193 62 L HN 0.325 nan 8.230 nan 0.000 0.502 63 G N 1.373 110.138 108.800 -0.059 0.000 2.380 63 G HA2 -0.362 3.603 3.960 0.007 0.000 0.298 63 G HA3 -0.362 3.603 3.960 0.007 0.000 0.298 63 G C 0.643 175.478 174.900 -0.109 0.000 0.989 63 G CA 0.366 45.405 45.100 -0.102 0.000 0.836 63 G HN 0.554 nan 8.290 nan 0.000 0.511 64 A N 0.654 123.413 122.820 -0.101 0.000 2.591 64 A HA 0.408 4.732 4.320 0.007 0.000 0.244 64 A C -0.549 176.843 177.584 -0.320 0.000 1.031 64 A CA 0.279 52.051 52.037 -0.442 0.000 0.767 64 A CB 0.328 19.016 19.000 -0.520 0.000 0.942 64 A HN 0.360 nan 8.150 nan 0.000 0.514 65 P HA 0.318 nan 4.420 nan 0.000 0.225 65 P C -1.013 176.240 177.300 -0.077 0.000 1.813 65 P CA 0.149 63.164 63.100 -0.142 0.000 1.013 65 P CB -0.286 31.389 31.700 -0.042 0.000 1.961 66 L N 0.088 121.263 121.223 -0.080 0.000 2.513 66 L HA 0.568 4.912 4.340 0.007 0.000 0.261 66 L C -0.301 176.517 176.870 -0.088 0.000 0.945 66 L CA -0.779 54.039 54.840 -0.037 0.000 0.848 66 L CB 1.683 43.754 42.059 0.020 0.000 1.334 66 L HN 0.010 nan 8.230 nan 0.000 0.407 67 K N 2.898 123.285 120.400 -0.021 0.000 2.469 67 K HA 0.195 4.520 4.320 0.007 0.000 0.274 67 K C 0.547 177.088 176.600 -0.097 0.000 0.983 67 K CA 0.986 57.273 56.287 -0.001 0.000 0.974 67 K CB -0.053 32.456 32.500 0.015 0.000 0.913 67 K HN 0.879 nan 8.250 nan 0.000 0.493 68 L N 0.153 121.364 121.223 -0.019 0.000 2.509 68 L HA 0.062 4.407 4.340 0.007 0.000 0.222 68 L C 2.420 179.281 176.870 -0.016 0.000 1.123 68 L CA 1.001 55.811 54.840 -0.050 0.000 0.856 68 L CB 0.189 42.347 42.059 0.165 0.000 0.985 68 L HN 0.998 nan 8.230 nan 0.000 0.456 69 E N -0.463 119.737 120.200 0.001 0.000 2.285 69 E HA -0.160 4.194 4.350 0.007 0.000 0.194 69 E C 0.371 176.968 176.600 -0.006 0.000 0.997 69 E CA 0.940 57.342 56.400 0.004 0.000 0.845 69 E CB 0.275 29.982 29.700 0.012 0.000 0.782 69 E HN 0.549 nan 8.360 nan 0.000 0.491 70 D N 0.160 120.551 120.400 -0.015 0.000 2.395 70 D HA 0.107 4.752 4.640 0.007 0.000 0.213 70 D C -0.149 176.141 176.300 -0.017 0.000 1.110 70 D CA 0.036 54.030 54.000 -0.010 0.000 0.835 70 D CB 0.779 41.580 40.800 0.002 0.000 0.965 70 D HN -0.090 nan 8.370 nan 0.000 0.505 71 S N 0.464 116.139 115.700 -0.040 0.000 2.617 71 S HA 0.692 5.166 4.470 0.007 0.000 0.269 71 S C 0.203 174.797 174.600 -0.010 0.000 1.292 71 S CA -0.497 57.679 58.200 -0.040 0.000 1.010 71 S CB 1.722 64.857 63.200 -0.108 0.000 0.944 71 S HN 0.302 nan 8.310 nan 0.000 0.536 72 A N 1.345 124.171 122.820 0.010 0.000 2.609 72 A HA 0.743 5.067 4.320 0.007 0.000 0.291 72 A C -1.735 175.849 177.584 0.001 0.000 1.096 72 A CA -0.680 51.374 52.037 0.027 0.000 0.684 72 A CB 0.983 20.041 19.000 0.097 0.000 1.282 72 A HN 0.682 nan 8.150 nan 0.000 0.412 73 L N 1.370 122.574 121.223 -0.031 0.000 2.325 73 L HA 0.584 4.928 4.340 0.007 0.000 0.281 73 L C -0.236 176.510 176.870 -0.208 0.000 1.004 73 L CA -0.280 54.503 54.840 -0.094 0.000 0.823 73 L CB 1.817 43.828 42.059 -0.080 0.000 1.236 73 L HN 0.884 nan 8.230 nan 0.000 0.415 74 Q N 2.903 122.527 119.800 -0.293 0.000 2.337 74 Q HA 0.479 4.823 4.340 0.007 0.000 0.270 74 Q C -1.358 174.471 176.000 -0.284 0.000 1.043 74 Q CA -0.732 54.785 55.803 -0.477 0.000 0.794 74 Q CB 2.742 30.969 28.738 -0.853 0.000 1.281 74 Q HN 0.418 nan 8.270 nan 0.000 0.446 75 V N 3.197 122.978 119.914 -0.221 0.000 2.715 75 V HA 0.144 4.268 4.120 0.007 0.000 0.299 75 V C 1.539 177.585 176.094 -0.079 0.000 1.054 75 V CA 1.138 63.375 62.300 -0.105 0.000 1.077 75 V CB 0.839 32.633 31.823 -0.048 0.000 0.972 75 V HN 1.113 nan 8.190 nan 0.000 0.484 76 S N 4.735 120.417 115.700 -0.030 0.000 2.387 76 S HA 0.035 4.509 4.470 0.007 0.000 0.226 76 S C 0.824 175.422 174.600 -0.003 0.000 1.026 76 S CA 1.519 59.703 58.200 -0.026 0.000 0.972 76 S CB -1.385 61.812 63.200 -0.005 0.000 0.814 76 S HN 0.768 nan 8.310 nan 0.000 0.477 77 P HA -0.004 nan 4.420 nan 0.000 0.213 77 P C 2.117 179.436 177.300 0.030 0.000 1.170 77 P CA 2.287 65.408 63.100 0.035 0.000 0.889 77 P CB -0.238 31.496 31.700 0.057 0.000 0.782 78 S N -2.938 112.787 115.700 0.042 0.000 2.503 78 S HA 0.385 4.859 4.470 0.007 0.000 0.217 78 S C 1.892 176.517 174.600 0.041 0.000 0.999 78 S CA 1.308 59.537 58.200 0.049 0.000 0.914 78 S CB -0.190 63.052 63.200 0.070 0.000 0.782 78 S HN 0.969 nan 8.310 nan 0.000 0.520 79 G N 0.559 109.351 108.800 -0.012 0.000 2.179 79 G HA2 -0.348 3.616 3.960 0.007 0.000 0.260 79 G HA3 -0.348 3.616 3.960 0.007 0.000 0.260 79 G C -0.062 174.780 174.900 -0.097 0.000 0.977 79 G CA 0.293 45.344 45.100 -0.081 0.000 0.641 79 G HN 0.760 nan 8.290 nan 0.000 0.533 80 Y N 1.168 121.396 120.300 -0.121 0.000 2.620 80 Y HA 0.463 5.017 4.550 0.007 0.000 0.330 80 Y C 0.102 175.915 175.900 -0.144 0.000 1.186 80 Y CA -0.744 57.318 58.100 -0.064 0.000 1.467 80 Y CB 0.172 38.597 38.460 -0.057 0.000 1.262 80 Y HN 0.184 nan 8.280 nan 0.000 0.550 81 Y N 6.798 126.605 120.300 -0.822 0.000 2.383 81 Y HA 0.291 4.845 4.550 0.007 0.000 0.344 81 Y C -0.147 175.150 175.900 -1.006 0.000 0.986 81 Y CA -0.532 57.154 58.100 -0.689 0.000 1.175 81 Y CB 0.445 38.662 38.460 -0.405 0.000 1.152 81 Y HN 0.490 nan 8.280 nan 0.000 0.511 82 L N 3.786 124.713 121.223 -0.494 0.000 2.490 82 L HA 0.023 4.367 4.340 0.007 0.000 0.274 82 L C 0.579 177.358 176.870 -0.153 0.000 1.201 82 L CA 0.075 54.752 54.840 -0.272 0.000 0.869 82 L CB 0.332 42.307 42.059 -0.139 0.000 1.123 82 L HN 0.579 nan 8.230 nan 0.000 0.484 83 D N 2.015 122.377 120.400 -0.064 0.000 2.402 83 D HA -0.016 4.628 4.640 0.007 0.000 0.235 83 D C 1.377 177.668 176.300 -0.014 0.000 1.226 83 D CA -0.137 53.845 54.000 -0.030 0.000 0.918 83 D CB 1.011 41.821 40.800 0.017 0.000 1.043 83 D HN 0.683 nan 8.370 nan 0.000 0.506 84 T N 0.666 115.206 114.554 -0.024 0.000 3.026 84 T HA -0.190 4.164 4.350 0.007 0.000 0.271 84 T C 1.181 175.880 174.700 -0.001 0.000 1.149 84 T CA 1.078 63.171 62.100 -0.013 0.000 1.088 84 T CB -0.066 68.794 68.868 -0.013 0.000 0.857 84 T HN 0.454 nan 8.240 nan 0.000 0.551 85 E N -0.142 120.058 120.200 0.001 0.000 2.447 85 E HA 0.302 4.656 4.350 0.007 0.000 0.195 85 E C 0.326 176.936 176.600 0.016 0.000 1.028 85 E CA -0.003 56.401 56.400 0.007 0.000 0.876 85 E CB 0.219 29.922 29.700 0.004 0.000 0.885 85 E HN 0.560 nan 8.360 nan 0.000 0.500 86 L N 0.308 121.544 121.223 0.021 0.000 2.303 86 L HA 0.311 4.655 4.340 0.007 0.000 0.266 86 L C 0.477 177.370 176.870 0.038 0.000 1.011 86 L CA -0.984 53.875 54.840 0.032 0.000 0.818 86 L CB 1.763 43.847 42.059 0.042 0.000 1.326 86 L HN -0.042 nan 8.230 nan 0.000 0.435 87 S N -0.116 115.612 115.700 0.047 0.000 2.624 87 S HA 0.256 4.730 4.470 0.007 0.000 0.263 87 S C 1.055 175.699 174.600 0.074 0.000 1.287 87 S CA -0.642 57.592 58.200 0.057 0.000 0.990 87 S CB 0.763 64.000 63.200 0.063 0.000 0.950 87 S HN 0.588 nan 8.310 nan 0.000 0.561 88 L N 0.512 121.790 121.223 0.091 0.000 2.079 88 L HA -0.144 4.200 4.340 0.007 0.000 0.210 88 L C 2.698 179.687 176.870 0.198 0.000 1.081 88 L CA 1.726 56.634 54.840 0.114 0.000 0.752 88 L CB -0.534 41.618 42.059 0.155 0.000 0.896 88 L HN 0.804 nan 8.230 nan 0.000 0.433 89 E N -0.653 119.668 120.200 0.201 0.000 2.230 89 E HA -0.148 4.206 4.350 0.007 0.000 0.192 89 E C 1.862 178.531 176.600 0.114 0.000 0.987 89 E CA 0.308 56.821 56.400 0.189 0.000 0.841 89 E CB 0.104 29.886 29.700 0.137 0.000 0.783 89 E HN 0.444 nan 8.360 nan 0.000 0.481 90 E N 0.905 121.158 120.200 0.089 0.000 2.333 90 E HA -0.175 4.179 4.350 0.007 0.000 0.198 90 E C 1.040 177.681 176.600 0.068 0.000 1.007 90 E CA 0.836 57.275 56.400 0.065 0.000 0.845 90 E CB 0.074 29.806 29.700 0.054 0.000 0.766 90 E HN 0.336 nan 8.360 nan 0.000 0.507 91 Q N -0.233 119.620 119.800 0.088 0.000 2.158 91 Q HA 0.168 4.512 4.340 0.007 0.000 0.306 91 Q C 0.856 176.905 176.000 0.081 0.000 0.878 91 Q CA -0.339 55.514 55.803 0.082 0.000 1.136 91 Q CB 0.332 29.139 28.738 0.116 0.000 1.253 91 Q HN 0.120 nan 8.270 nan 0.000 0.441 92 R N -0.116 120.459 120.500 0.124 0.000 2.189 92 R HA -0.012 4.332 4.340 0.007 0.000 0.223 92 R C 1.142 177.507 176.300 0.109 0.000 1.092 92 R CA 0.649 56.874 56.100 0.208 0.000 0.989 92 R CB -0.146 30.277 30.300 0.205 0.000 0.876 92 R HN 0.124 nan 8.270 nan 0.000 0.457 93 E N 0.572 120.794 120.200 0.038 0.000 2.284 93 E HA -0.123 4.232 4.350 0.007 0.000 0.200 93 E C 0.548 177.114 176.600 -0.056 0.000 1.008 93 E CA 1.024 57.423 56.400 -0.001 0.000 0.829 93 E CB 0.067 29.763 29.700 -0.007 0.000 0.744 93 E HN 0.347 nan 8.360 nan 0.000 0.491 98 F N 1.754 121.717 119.950 0.021 0.000 2.186 98 F HA 0.134 4.665 4.527 0.007 0.000 0.299 98 F C 1.760 177.483 175.800 -0.129 0.000 1.090 98 F CA 0.768 58.714 58.000 -0.091 0.000 1.307 98 F CB -0.060 38.815 39.000 -0.209 0.000 1.019 98 F HN 0.146 nan 8.300 nan 0.000 0.489 99 Y N 1.999 122.130 120.300 -0.281 0.000 2.584 99 Y HA -0.034 4.520 4.550 0.007 0.000 0.317 99 Y C 2.357 178.108 175.900 -0.248 0.000 1.208 99 Y CA 0.505 58.379 58.100 -0.377 0.000 1.299 99 Y CB -1.298 37.060 38.460 -0.170 0.000 1.047 99 Y HN 0.316 nan 8.280 nan 0.000 0.506 100 E N 1.005 121.149 120.200 -0.094 0.000 2.023 100 E HA -0.264 4.090 4.350 0.007 0.000 0.196 100 E C 1.330 177.880 176.600 -0.084 0.000 1.003 100 E CA 1.824 58.192 56.400 -0.053 0.000 0.809 100 E CB -0.378 29.304 29.700 -0.031 0.000 0.755 100 E HN 0.582 nan 8.360 nan 0.000 0.449 101 E N 0.616 120.734 120.200 -0.137 0.000 2.051 101 E HA -0.178 4.176 4.350 0.007 0.000 0.192 101 E C 2.562 179.092 176.600 -0.117 0.000 0.991 101 E CA 1.707 58.038 56.400 -0.114 0.000 0.799 101 E CB -0.525 29.104 29.700 -0.118 0.000 0.748 101 E HN 0.479 nan 8.360 nan 0.000 0.449 102 I N 0.823 121.280 120.570 -0.188 0.000 2.069 102 I HA -0.200 3.974 4.170 0.007 0.000 0.237 102 I C 2.200 178.288 176.117 -0.048 0.000 1.053 102 I CA 2.261 63.486 61.300 -0.126 0.000 1.311 102 I CB -1.241 36.661 38.000 -0.162 0.000 1.030 102 I HN 0.067 nan 8.210 nan 0.000 0.398 103 S N -0.335 115.351 115.700 -0.023 0.000 3.305 103 S HA 0.154 4.628 4.470 0.007 0.000 0.248 103 S C 0.892 175.482 174.600 -0.017 0.000 1.288 103 S CA 0.761 58.958 58.200 -0.005 0.000 1.249 103 S CB -1.019 62.188 63.200 0.010 0.000 1.116 103 S HN 0.740 nan 8.310 nan 0.000 0.465 104 K N -0.378 120.007 120.400 -0.025 0.000 2.744 104 K HA 0.226 4.550 4.320 0.007 0.000 0.165 104 K C 0.686 177.273 176.600 -0.021 0.000 1.171 104 K CA 0.507 56.781 56.287 -0.022 0.000 1.150 104 K CB -0.479 32.005 32.500 -0.026 0.000 0.862 104 K HN 0.358 nan 8.250 nan 0.000 0.460 105 G N 1.708 110.496 108.800 -0.020 0.000 2.212 105 G HA2 -0.346 3.618 3.960 0.007 0.000 0.267 105 G HA3 -0.346 3.618 3.960 0.007 0.000 0.267 105 G C -0.079 174.809 174.900 -0.020 0.000 1.002 105 G CA 1.087 46.177 45.100 -0.016 0.000 0.729 105 G HN 0.377 nan 8.290 nan 0.000 0.517 106 R N -0.369 120.112 120.500 -0.031 0.000 2.832 106 R HA 0.697 5.041 4.340 0.007 0.000 0.271 106 R C 0.008 176.280 176.300 -0.047 0.000 0.996 106 R CA 0.033 56.114 56.100 -0.033 0.000 0.977 106 R CB 0.893 31.173 30.300 -0.033 0.000 1.168 106 R HN 0.319 nan 8.270 nan 0.000 0.482 107 K N 3.556 123.934 120.400 -0.035 0.000 2.316 107 K HA 0.362 4.687 4.320 0.007 0.000 0.267 107 K C -2.533 174.048 176.600 -0.032 0.000 1.025 107 K CA -1.998 54.267 56.287 -0.037 0.000 0.896 107 K CB 0.839 33.333 32.500 -0.011 0.000 1.124 107 K HN 0.477 nan 8.250 nan 0.000 0.451 108 P HA 0.083 nan 4.420 nan 0.000 0.267 108 P C -0.336 177.007 177.300 0.072 0.000 1.200 108 P CA 0.130 63.224 63.100 -0.010 0.000 0.772 108 P CB 0.670 32.308 31.700 -0.103 0.000 0.855 109 T N 2.873 117.473 114.554 0.078 0.000 2.909 109 T HA 0.472 4.826 4.350 0.007 0.000 0.286 109 T C -0.024 174.715 174.700 0.065 0.000 1.002 109 T CA -0.132 62.005 62.100 0.061 0.000 1.074 109 T CB 0.462 69.351 68.868 0.035 0.000 0.984 109 T HN 0.194 nan 8.240 nan 0.000 0.495 110 L N 2.957 124.201 121.223 0.035 0.000 2.401 110 L HA 0.607 4.951 4.340 0.007 0.000 0.266 110 L C -1.186 175.674 176.870 -0.017 0.000 0.991 110 L CA -0.720 54.118 54.840 -0.004 0.000 0.818 110 L CB 1.900 43.959 42.059 0.001 0.000 1.321 110 L HN 0.513 nan 8.230 nan 0.000 0.413 111 I N 3.880 124.414 120.570 -0.060 0.000 2.465 111 I HA 0.368 4.542 4.170 0.007 0.000 0.291 111 I C -0.677 175.409 176.117 -0.052 0.000 1.014 111 I CA -0.734 60.533 61.300 -0.056 0.000 1.093 111 I CB 1.746 39.687 38.000 -0.098 0.000 1.267 111 I HN 0.381 nan 8.210 nan 0.000 0.431 112 L N 8.510 129.743 121.223 0.016 0.000 2.264 112 L HA 0.572 4.916 4.340 0.007 0.000 0.289 112 L C 0.001 176.906 176.870 0.059 0.000 1.044 112 L CA 0.148 55.025 54.840 0.062 0.000 0.807 112 L CB 0.122 42.270 42.059 0.149 0.000 1.192 112 L HN 0.785 nan 8.230 nan 0.000 0.425 113 R N 1.500 122.013 120.500 0.022 0.000 2.752 113 R HA 0.577 4.921 4.340 0.007 0.000 0.271 113 R C -0.954 175.370 176.300 0.039 0.000 1.026 113 R CA -0.888 55.210 56.100 -0.003 0.000 0.901 113 R CB 0.458 30.721 30.300 -0.062 0.000 1.243 113 R HN 0.382 nan 8.270 nan 0.000 0.463 114 T N 2.164 116.736 114.554 0.031 0.000 2.946 114 T HA -0.005 4.349 4.350 0.007 0.000 0.311 114 T C 0.143 174.864 174.700 0.034 0.000 1.063 114 T CA 0.077 62.195 62.100 0.030 0.000 1.139 114 T CB 0.395 69.274 68.868 0.018 0.000 0.994 114 T HN 0.361 nan 8.240 nan 0.000 0.547 115 Q N 1.349 121.157 119.800 0.013 0.000 2.432 115 Q HA 0.160 4.504 4.340 0.007 0.000 0.264 115 Q C 1.456 177.421 176.000 -0.058 0.000 1.035 115 Q CA -0.408 55.386 55.803 -0.015 0.000 0.908 115 Q CB 0.445 29.167 28.738 -0.028 0.000 1.280 115 Q HN 0.579 nan 8.270 nan 0.000 0.455 116 L N 0.922 122.050 121.223 -0.159 0.000 2.079 116 L HA -0.270 4.074 4.340 0.007 0.000 0.210 116 L C 2.472 179.289 176.870 -0.089 0.000 1.081 116 L CA 1.686 56.408 54.840 -0.196 0.000 0.752 116 L CB -0.516 41.322 42.059 -0.368 0.000 0.896 116 L HN 0.785 nan 8.230 nan 0.000 0.433 117 S N -1.008 114.649 115.700 -0.072 0.000 2.382 117 S HA -0.138 4.336 4.470 0.007 0.000 0.228 117 S C 1.888 176.494 174.600 0.010 0.000 1.027 117 S CA 1.200 59.387 58.200 -0.021 0.000 0.991 117 S CB -0.836 62.350 63.200 -0.024 0.000 0.823 117 S HN 0.191 nan 8.310 nan 0.000 0.469 118 V N 2.191 122.107 119.914 0.003 0.000 2.427 118 V HA -0.085 4.039 4.120 0.007 0.000 0.248 118 V C 2.888 179.002 176.094 0.034 0.000 1.051 118 V CA 1.828 64.141 62.300 0.021 0.000 1.048 118 V CB -0.806 31.027 31.823 0.016 0.000 0.666 118 V HN 0.428 nan 8.190 nan 0.000 0.456 119 R N -0.424 120.086 120.500 0.018 0.000 2.092 119 R HA -0.097 4.247 4.340 0.007 0.000 0.231 119 R C 2.260 178.592 176.300 0.052 0.000 1.119 119 R CA 1.251 57.359 56.100 0.013 0.000 0.970 119 R CB -0.422 29.861 30.300 -0.029 0.000 0.864 119 R HN 0.397 nan 8.270 nan 0.000 0.440 120 V N 1.672 121.636 119.914 0.084 0.000 2.358 120 V HA -0.232 3.892 4.120 0.007 0.000 0.246 120 V C 1.783 177.985 176.094 0.180 0.000 1.047 120 V CA 1.602 64.010 62.300 0.180 0.000 1.035 120 V CB -0.473 31.469 31.823 0.197 0.000 0.658 120 V HN 0.355 nan 8.190 nan 0.000 0.452 121 N N 0.361 119.133 118.700 0.121 0.000 2.289 121 N HA -0.113 4.631 4.740 0.007 0.000 0.184 121 N C 1.825 177.417 175.510 0.137 0.000 1.016 121 N CA 1.533 54.652 53.050 0.115 0.000 0.872 121 N CB -0.213 38.320 38.487 0.076 0.000 0.973 121 N HN 0.518 nan 8.380 nan 0.000 0.433 122 A N 1.043 123.944 122.820 0.135 0.000 1.897 122 A HA 0.003 4.327 4.320 0.007 0.000 0.215 122 A C 2.304 180.047 177.584 0.265 0.000 1.181 122 A CA 0.613 52.747 52.037 0.161 0.000 0.620 122 A CB -0.458 18.624 19.000 0.135 0.000 0.821 122 A HN 0.165 nan 8.150 nan 0.000 0.443 123 I N -0.120 120.628 120.570 0.296 0.000 2.179 123 I HA -0.267 3.907 4.170 0.007 0.000 0.242 123 I C 2.333 178.657 176.117 0.344 0.000 1.088 123 I CA 1.165 62.736 61.300 0.452 0.000 1.357 123 I CB -0.401 37.741 38.000 0.237 0.000 1.051 123 I HN 0.274 nan 8.210 nan 0.000 0.409 124 L N 0.318 121.713 121.223 0.287 0.000 2.083 124 L HA -0.213 4.131 4.340 0.007 0.000 0.209 124 L C 2.482 179.503 176.870 0.250 0.000 1.083 124 L CA 1.506 56.479 54.840 0.223 0.000 0.752 124 L CB -0.628 41.577 42.059 0.243 0.000 0.899 124 L HN 0.300 nan 8.230 nan 0.000 0.433 125 E N -0.083 120.247 120.200 0.216 0.000 2.107 125 E HA -0.229 4.125 4.350 0.007 0.000 0.191 125 E C 2.053 178.710 176.600 0.094 0.000 0.982 125 E CA 0.774 57.280 56.400 0.176 0.000 0.809 125 E CB 0.052 29.822 29.700 0.116 0.000 0.756 125 E HN 0.183 nan 8.360 nan 0.000 0.459 126 K N 1.387 121.802 120.400 0.025 0.000 2.026 126 K HA -0.095 4.229 4.320 0.007 0.000 0.208 126 K C 1.923 178.413 176.600 -0.182 0.000 1.048 126 K CA 1.072 57.258 56.287 -0.169 0.000 0.929 126 K CB -0.252 31.944 32.500 -0.508 0.000 0.713 126 K HN 0.053 nan 8.250 nan 0.000 0.439 127 L N -0.816 120.325 121.223 -0.137 0.000 2.056 127 L HA -0.163 4.181 4.340 0.007 0.000 0.207 127 L C 2.096 178.897 176.870 -0.116 0.000 1.078 127 L CA 1.388 56.132 54.840 -0.161 0.000 0.749 127 L CB -0.496 41.462 42.059 -0.169 0.000 0.901 127 L HN 0.233 nan 8.230 nan 0.000 0.433 128 Y N -0.196 120.094 120.300 -0.017 0.000 2.439 128 Y HA -0.166 4.388 4.550 0.006 0.000 0.292 128 Y C 2.706 178.590 175.900 -0.026 0.000 1.130 128 Y CA 0.972 59.062 58.100 -0.017 0.000 1.254 128 Y CB 0.142 38.597 38.460 -0.009 0.000 1.000 128 Y HN 0.276 nan 8.280 nan 0.000 0.554 129 S N -2.428 113.337 115.700 0.109 0.000 2.559 129 S HA 0.195 4.669 4.470 0.007 0.000 0.226 129 S C 0.461 175.060 174.600 -0.001 0.000 1.000 129 S CA -0.486 57.742 58.200 0.047 0.000 0.948 129 S CB 0.118 63.336 63.200 0.030 0.000 0.870 129 S HN -0.021 nan 8.310 nan 0.000 0.497 130 S N 1.194 116.872 115.700 -0.035 0.000 2.672 130 S HA 0.867 5.341 4.470 0.007 0.000 0.276 130 S C 0.114 174.696 174.600 -0.030 0.000 1.207 130 S CA 0.029 58.191 58.200 -0.064 0.000 1.002 130 S CB 1.330 64.445 63.200 -0.141 0.000 0.998 130 S HN 0.883 nan 8.310 nan 0.000 0.542 131 S N -0.469 115.217 115.700 -0.022 0.000 2.588 131 S HA 0.773 5.247 4.470 0.007 0.000 0.269 131 S C 0.235 174.857 174.600 0.036 0.000 1.157 131 S CA -0.351 57.865 58.200 0.027 0.000 0.824 131 S CB 0.643 63.865 63.200 0.037 0.000 1.126 131 S HN 1.565 nan 8.310 nan 0.000 0.464 132 G N 1.246 110.111 108.800 0.108 0.000 2.578 132 G HA2 -0.130 3.834 3.960 0.007 0.000 0.275 132 G HA3 -0.130 3.834 3.960 0.007 0.000 0.275 132 G C -1.482 173.473 174.900 0.091 0.000 1.271 132 G CA 0.612 45.784 45.100 0.120 0.000 0.941 132 G HN 0.760 nan 8.290 nan 0.000 0.564 133 P HA -0.078 nan 4.420 nan 0.000 0.217 133 P C 1.591 178.876 177.300 -0.025 0.000 1.151 133 P CA 2.035 65.155 63.100 0.033 0.000 0.849 133 P CB -0.050 31.662 31.700 0.019 0.000 0.787 134 E N -1.110 119.063 120.200 -0.045 0.000 2.150 134 E HA -0.180 4.174 4.350 0.007 0.000 0.193 134 E C 1.778 178.287 176.600 -0.152 0.000 0.985 134 E CA 0.622 56.967 56.400 -0.092 0.000 0.814 134 E CB -0.388 29.259 29.700 -0.088 0.000 0.752 134 E HN 0.053 nan 8.360 nan 0.000 0.466 135 L N 1.237 122.365 121.223 -0.159 0.000 2.049 135 L HA -0.078 4.266 4.340 0.007 0.000 0.203 135 L C 2.472 179.137 176.870 -0.343 0.000 1.074 135 L CA 1.689 56.378 54.840 -0.251 0.000 0.749 135 L CB -0.601 41.316 42.059 -0.237 0.000 0.907 135 L HN -0.023 nan 8.230 nan 0.000 0.439 136 R N -0.468 119.795 120.500 -0.396 0.000 2.113 136 R HA -0.264 4.081 4.340 0.007 0.000 0.244 136 R C 2.537 178.799 176.300 -0.063 0.000 1.142 136 R CA 2.183 58.114 56.100 -0.282 0.000 0.953 136 R CB -0.356 29.987 30.300 0.073 0.000 0.860 136 R HN 0.337 nan 8.270 nan 0.000 0.438 137 R N -0.214 120.243 120.500 -0.073 0.000 2.081 137 R HA -0.072 4.272 4.340 0.007 0.000 0.235 137 R C 2.305 178.611 176.300 0.010 0.000 1.131 137 R CA 2.069 58.143 56.100 -0.044 0.000 0.960 137 R CB -0.076 30.190 30.300 -0.057 0.000 0.856 137 R HN 0.236 nan 8.270 nan 0.000 0.436 138 S N 0.666 116.322 115.700 -0.075 0.000 2.383 138 S HA -0.068 4.406 4.470 0.007 0.000 0.227 138 S C 1.856 176.526 174.600 0.116 0.000 1.026 138 S CA 0.888 59.059 58.200 -0.049 0.000 0.981 138 S CB -0.118 62.756 63.200 -0.544 0.000 0.818 138 S HN 0.254 nan 8.310 nan 0.000 0.472 139 L N -0.046 121.184 121.223 0.012 0.000 2.056 139 L HA -0.073 4.271 4.340 0.007 0.000 0.207 139 L C 2.233 179.127 176.870 0.038 0.000 1.078 139 L CA 1.320 56.197 54.840 0.062 0.000 0.749 139 L CB -0.470 41.646 42.059 0.095 0.000 0.901 139 L HN 0.277 nan 8.230 nan 0.000 0.433 140 F N 0.419 120.251 119.950 -0.195 0.000 2.134 140 F HA -0.225 4.306 4.527 0.007 0.000 0.299 140 F C 2.569 178.230 175.800 -0.230 0.000 1.097 140 F CA 1.646 59.381 58.000 -0.441 0.000 1.264 140 F CB -0.066 38.530 39.000 -0.674 0.000 1.001 140 F HN -0.076 nan 8.300 nan 0.000 0.479 141 S N 0.645 116.367 115.700 0.036 0.000 2.447 141 S HA -0.127 4.347 4.470 0.007 0.000 0.233 141 S C 1.829 176.276 174.600 -0.255 0.000 1.006 141 S CA 0.685 58.860 58.200 -0.042 0.000 0.957 141 S CB -0.466 62.784 63.200 0.084 0.000 0.773 141 S HN 0.232 nan 8.310 nan 0.000 0.507 142 L N 2.340 123.404 121.223 -0.264 0.000 2.010 142 L HA -0.211 4.133 4.340 0.007 0.000 0.219 142 L C 2.329 178.886 176.870 -0.522 0.000 1.077 142 L CA 1.855 56.410 54.840 -0.476 0.000 0.773 142 L CB -0.835 41.042 42.059 -0.304 0.000 0.892 142 L HN 0.268 nan 8.230 nan 0.000 0.436 143 K N -1.000 119.208 120.400 -0.320 0.000 2.020 143 K HA -0.294 4.030 4.320 0.007 0.000 0.212 143 K C 2.197 178.687 176.600 -0.182 0.000 1.050 143 K CA 2.170 58.340 56.287 -0.195 0.000 0.929 143 K CB -0.296 32.066 32.500 -0.230 0.000 0.714 143 K HN 0.456 nan 8.250 nan 0.000 0.443 144 Q N 0.534 120.194 119.800 -0.234 0.000 2.084 144 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 144 Q C 2.126 178.009 176.000 -0.195 0.000 0.978 144 Q CA 1.783 57.484 55.803 -0.170 0.000 0.844 144 Q CB -0.116 28.533 28.738 -0.149 0.000 0.898 144 Q HN 0.468 nan 8.270 nan 0.000 0.426 145 I N -0.097 120.267 120.570 -0.344 0.000 2.163 145 I HA -0.292 3.883 4.170 0.007 0.000 0.243 145 I C 1.952 177.897 176.117 -0.286 0.000 1.085 145 I CA 1.413 62.459 61.300 -0.423 0.000 1.347 145 I CB -0.333 37.231 38.000 -0.727 0.000 1.044 145 I HN 0.220 nan 8.210 nan 0.000 0.408 146 F N 0.183 120.023 119.950 -0.183 0.000 2.325 146 F HA -0.179 4.353 4.527 0.007 0.000 0.299 146 F C 2.742 178.538 175.800 -0.007 0.000 1.090 146 F CA 0.600 58.528 58.000 -0.120 0.000 1.392 146 F CB -0.162 38.779 39.000 -0.098 0.000 1.053 146 F HN 0.112 nan 8.300 nan 0.000 0.521 147 Q N 0.844 120.739 119.800 0.159 0.000 2.123 147 Q HA -0.150 4.194 4.340 0.007 0.000 0.199 147 Q C 1.196 177.248 176.000 0.086 0.000 0.966 147 Q CA 1.233 57.125 55.803 0.149 0.000 0.845 147 Q CB 0.041 28.812 28.738 0.056 0.000 0.907 147 Q HN 0.415 nan 8.270 nan 0.000 0.439 148 E N -0.042 120.163 120.200 0.009 0.000 2.403 148 E HA 0.003 4.357 4.350 0.007 0.000 0.187 148 E C -0.696 175.891 176.600 -0.022 0.000 1.073 148 E CA -0.015 56.374 56.400 -0.019 0.000 0.888 148 E CB 0.517 30.180 29.700 -0.063 0.000 1.035 148 E HN 0.116 nan 8.360 nan 0.000 0.471 149 D N 0.356 120.751 120.400 -0.008 0.000 3.198 149 D HA -0.015 4.629 4.640 0.007 0.000 0.237 149 D C 0.632 176.885 176.300 -0.078 0.000 1.468 149 D CA 0.002 53.989 54.000 -0.022 0.000 0.948 149 D CB 0.000 40.788 40.800 -0.020 0.000 1.479 149 D HN 0.010 nan 8.370 nan 0.000 0.611 150 K N -0.293 119.992 120.400 -0.193 0.000 2.127 150 K HA -0.181 4.143 4.320 0.007 0.000 0.208 150 K C 0.936 177.269 176.600 -0.445 0.000 1.047 150 K CA 1.246 57.190 56.287 -0.571 0.000 0.927 150 K CB 0.040 31.968 32.500 -0.953 0.000 0.716 150 K HN 0.074 nan 8.250 nan 0.000 0.450 151 D N 1.092 121.337 120.400 -0.257 0.000 2.315 151 D HA -0.137 4.507 4.640 0.007 0.000 0.211 151 D C 1.799 177.961 176.300 -0.229 0.000 0.977 151 D CA 0.946 54.801 54.000 -0.242 0.000 0.894 151 D CB -0.047 40.605 40.800 -0.246 0.000 0.910 151 D HN 0.312 nan 8.370 nan 0.000 0.490 152 L N 0.313 121.442 121.223 -0.157 0.000 2.291 152 L HA -0.106 4.238 4.340 0.007 0.000 0.214 152 L C 2.429 179.270 176.870 -0.048 0.000 1.120 152 L CA 0.206 55.015 54.840 -0.051 0.000 0.799 152 L CB -0.070 42.039 42.059 0.083 0.000 0.925 152 L HN -0.071 nan 8.230 nan 0.000 0.446 153 V N 0.730 120.526 119.914 -0.197 0.000 2.261 153 V HA -0.168 3.956 4.120 0.007 0.000 0.246 153 V C -0.156 175.880 176.094 -0.097 0.000 1.047 153 V CA 2.027 64.170 62.300 -0.262 0.000 1.015 153 V CB -1.874 29.764 31.823 -0.308 0.000 0.642 153 V HN 0.373 nan 8.190 nan 0.000 0.446 154 P HA -0.154 nan 4.420 nan 0.000 0.220 154 P C 1.427 178.728 177.300 0.001 0.000 1.148 154 P CA 1.318 64.393 63.100 -0.043 0.000 0.803 154 P CB 0.074 31.732 31.700 -0.071 0.000 0.782 155 E N -1.064 119.131 120.200 -0.008 0.000 2.112 155 E HA -0.083 4.271 4.350 0.007 0.000 0.190 155 E C 1.840 178.509 176.600 0.115 0.000 0.979 155 E CA 0.532 56.950 56.400 0.031 0.000 0.814 155 E CB -0.765 28.928 29.700 -0.011 0.000 0.762 155 E HN 0.191 nan 8.360 nan 0.000 0.460 156 F N 1.349 121.280 119.950 -0.032 0.000 2.102 156 F HA -0.211 4.320 4.527 0.007 0.000 0.298 156 F C 2.218 178.004 175.800 -0.024 0.000 1.105 156 F CA 0.978 58.974 58.000 -0.008 0.000 1.239 156 F CB -0.381 38.584 39.000 -0.058 0.000 0.991 156 F HN -0.207 nan 8.300 nan 0.000 0.474 157 V N 0.005 119.931 119.914 0.021 0.000 2.255 157 V HA -0.359 3.765 4.120 0.007 0.000 0.247 157 V C 2.556 178.617 176.094 -0.055 0.000 1.051 157 V CA 2.391 64.656 62.300 -0.058 0.000 1.018 157 V CB -1.051 30.778 31.823 0.010 0.000 0.641 157 V HN 0.470 nan 8.190 nan 0.000 0.445 158 H N -0.271 118.758 119.070 -0.067 0.000 2.543 158 H HA -0.023 4.537 4.556 0.007 0.000 0.286 158 H C 1.613 176.901 175.328 -0.066 0.000 1.037 158 H CA 1.281 57.298 56.048 -0.051 0.000 1.250 158 H CB 0.264 30.005 29.762 -0.035 0.000 1.373 158 H HN 0.422 nan 8.280 nan 0.000 0.580 159 S N 0.819 116.491 115.700 -0.046 0.000 2.573 159 S HA 0.072 4.546 4.470 0.007 0.000 0.244 159 S C 0.096 174.597 174.600 -0.165 0.000 0.984 159 S CA -0.286 57.868 58.200 -0.078 0.000 1.001 159 S CB 0.217 63.401 63.200 -0.027 0.000 0.788 159 S HN 0.426 nan 8.310 nan 0.000 0.456 160 E N -0.081 120.000 120.200 -0.198 0.000 2.513 160 E HA -0.194 4.160 4.350 0.007 0.000 0.257 160 E C 1.084 177.491 176.600 -0.321 0.000 1.098 160 E CA 0.386 56.678 56.400 -0.180 0.000 0.752 160 E CB -1.755 27.895 29.700 -0.083 0.000 1.324 160 E HN 0.633 nan 8.360 nan 0.000 0.403 161 G N 0.486 108.898 108.800 -0.647 0.000 2.402 161 G HA2 -0.156 3.808 3.960 0.007 0.000 0.216 161 G HA3 -0.156 3.808 3.960 0.007 0.000 0.216 161 G C 1.491 175.974 174.900 -0.696 0.000 1.162 161 G CA 0.757 45.080 45.100 -1.296 0.000 0.777 161 G HN 0.250 nan 8.290 nan 0.000 0.539 162 L N 0.809 121.728 121.223 -0.507 0.000 2.083 162 L HA -0.098 4.246 4.340 0.007 0.000 0.209 162 L C 3.173 179.782 176.870 -0.436 0.000 1.083 162 L CA 1.153 55.715 54.840 -0.464 0.000 0.752 162 L CB -0.454 41.097 42.059 -0.847 0.000 0.899 162 L HN 0.172 nan 8.230 nan 0.000 0.433 163 S N -0.743 114.765 115.700 -0.320 0.000 2.356 163 S HA -0.253 4.221 4.470 0.007 0.000 0.223 163 S C 2.184 176.737 174.600 -0.079 0.000 1.032 163 S CA 1.498 59.676 58.200 -0.037 0.000 1.005 163 S CB -0.607 62.655 63.200 0.103 0.000 0.867 163 S HN 0.590 nan 8.310 nan 0.000 0.449 164 C N 2.087 121.320 119.300 -0.112 0.000 2.398 164 C HA -0.089 4.375 4.460 0.007 0.000 0.276 164 C C 2.455 177.296 174.990 -0.248 0.000 1.222 164 C CA 0.845 59.713 59.018 -0.251 0.000 1.746 164 C CB -1.649 25.833 27.740 -0.429 0.000 2.039 164 C HN 0.577 nan 8.230 nan 0.000 0.470 165 L N 0.648 121.782 121.223 -0.149 0.000 2.012 165 L HA -0.161 4.183 4.340 0.007 0.000 0.210 165 L C 2.686 179.366 176.870 -0.317 0.000 1.073 165 L CA 1.505 56.281 54.840 -0.107 0.000 0.748 165 L CB -0.753 41.330 42.059 0.039 0.000 0.891 165 L HN 0.340 nan 8.230 nan 0.000 0.431 166 I N -0.052 120.279 120.570 -0.399 0.000 2.179 166 I HA -0.260 3.914 4.170 0.007 0.000 0.242 166 I C 2.700 178.495 176.117 -0.537 0.000 1.088 166 I CA 1.563 62.434 61.300 -0.714 0.000 1.357 166 I CB -1.132 36.611 38.000 -0.429 0.000 1.051 166 I HN 0.273 nan 8.210 nan 0.000 0.409 167 R N 0.224 120.570 120.500 -0.258 0.000 2.081 167 R HA -0.106 4.238 4.340 0.007 0.000 0.235 167 R C 2.250 178.483 176.300 -0.111 0.000 1.131 167 R CA 1.150 57.175 56.100 -0.125 0.000 0.960 167 R CB -0.345 29.980 30.300 0.043 0.000 0.856 167 R HN 0.206 nan 8.270 nan 0.000 0.436 168 V N -0.606 119.221 119.914 -0.144 0.000 3.041 168 V HA -0.019 4.105 4.120 0.007 0.000 0.260 168 V C 1.888 177.962 176.094 -0.034 0.000 1.105 168 V CA 1.783 64.035 62.300 -0.080 0.000 1.125 168 V CB 0.278 32.029 31.823 -0.121 0.000 0.730 168 V HN 0.547 nan 8.190 nan 0.000 0.479 169 G N -0.891 107.819 108.800 -0.150 0.000 2.784 169 G HA2 0.157 4.122 3.960 0.007 0.000 0.208 169 G HA3 0.157 4.122 3.960 0.007 0.000 0.208 169 G C 1.648 176.618 174.900 0.117 0.000 1.120 169 G CA 0.717 45.818 45.100 0.001 0.000 0.774 169 G HN 0.472 nan 8.290 nan 0.000 0.528 170 A N 1.061 123.779 122.820 -0.171 0.000 1.927 170 A HA 0.241 4.565 4.320 0.007 0.000 0.220 170 A C 2.143 179.838 177.584 0.186 0.000 1.185 170 A CA 2.195 54.263 52.037 0.052 0.000 0.639 170 A CB -0.379 18.551 19.000 -0.116 0.000 0.820 170 A HN 0.996 nan 8.150 nan 0.000 0.451 171 A N -1.652 121.231 122.820 0.104 0.000 2.793 171 A HA 0.708 5.032 4.320 0.007 0.000 0.301 171 A C 0.487 178.119 177.584 0.080 0.000 1.172 171 A CA 0.475 52.566 52.037 0.090 0.000 0.973 171 A CB -0.676 18.355 19.000 0.052 0.000 1.164 171 A HN 1.003 nan 8.150 nan 0.000 0.542 172 A N -0.362 122.533 122.820 0.125 0.000 2.288 172 A HA 0.658 4.982 4.320 0.007 0.000 0.328 172 A C -0.581 176.983 177.584 -0.035 0.000 1.123 172 A CA -0.572 51.517 52.037 0.086 0.000 0.861 172 A CB 0.375 19.534 19.000 0.266 0.000 1.272 172 A HN 0.324 nan 8.150 nan 0.000 0.490 173 D N -0.123 120.092 120.400 -0.308 0.000 2.423 173 D HA 0.200 4.845 4.640 0.007 0.000 0.238 173 D C 1.151 177.352 176.300 -0.164 0.000 1.142 173 D CA 0.655 54.423 54.000 -0.386 0.000 0.884 173 D CB 0.170 40.568 40.800 -0.669 0.000 1.199 173 D HN 0.634 nan 8.370 nan 0.000 0.438 174 H N 0.969 119.942 119.070 -0.162 0.000 2.400 174 H HA -0.192 4.368 4.556 0.007 0.000 0.295 174 H C 1.366 176.589 175.328 -0.174 0.000 1.118 174 H CA 0.820 56.791 56.048 -0.128 0.000 1.256 174 H CB 0.222 29.919 29.762 -0.108 0.000 1.365 174 H HN 0.345 nan 8.280 nan 0.000 0.502 175 N N 0.214 118.845 118.700 -0.116 0.000 2.142 175 N HA -0.150 4.594 4.740 0.007 0.000 0.186 175 N C 1.620 176.759 175.510 -0.617 0.000 1.023 175 N CA 1.056 53.888 53.050 -0.364 0.000 0.852 175 N CB -0.339 38.021 38.487 -0.211 0.000 0.998 175 N HN 0.390 nan 8.380 nan 0.000 0.424 176 Y N 2.087 122.178 120.300 -0.349 0.000 2.163 176 Y HA -0.042 4.512 4.550 0.007 0.000 0.288 176 Y C 2.491 178.371 175.900 -0.034 0.000 1.136 176 Y CA 0.637 58.656 58.100 -0.135 0.000 1.147 176 Y CB -0.945 37.535 38.460 0.033 0.000 0.987 176 Y HN 0.172 nan 8.280 nan 0.000 0.509 177 Q N -0.650 119.266 119.800 0.195 0.000 2.061 177 Q HA -0.218 4.126 4.340 0.007 0.000 0.204 177 Q C 2.531 178.588 176.000 0.096 0.000 0.984 177 Q CA 2.030 57.968 55.803 0.224 0.000 0.846 177 Q CB -0.565 28.262 28.738 0.150 0.000 0.902 177 Q HN 0.379 nan 8.270 nan 0.000 0.421 178 S N 0.066 115.744 115.700 -0.038 0.000 2.370 178 S HA -0.187 4.287 4.470 0.007 0.000 0.226 178 S C 1.846 176.511 174.600 0.107 0.000 1.033 178 S CA 1.099 59.278 58.200 -0.035 0.000 1.011 178 S CB -0.388 62.758 63.200 -0.091 0.000 0.852 178 S HN 0.490 nan 8.310 nan 0.000 0.457 179 Y N 0.788 121.162 120.300 0.124 0.000 2.274 179 Y HA -0.026 4.528 4.550 0.007 0.000 0.290 179 Y C 2.343 178.272 175.900 0.048 0.000 1.145 179 Y CA 0.781 58.918 58.100 0.062 0.000 1.203 179 Y CB -0.220 38.305 38.460 0.108 0.000 0.984 179 Y HN 0.287 nan 8.280 nan 0.000 0.533 180 I N -0.078 120.650 120.570 0.262 0.000 2.252 180 I HA -0.293 3.881 4.170 0.007 0.000 0.245 180 I C 2.071 178.308 176.117 0.201 0.000 1.102 180 I CA 1.164 62.610 61.300 0.243 0.000 1.385 180 I CB -0.333 37.875 38.000 0.347 0.000 1.064 180 I HN 0.272 nan 8.210 nan 0.000 0.414 181 L N 0.136 121.447 121.223 0.147 0.000 2.093 181 L HA -0.183 4.161 4.340 0.007 0.000 0.208 181 L C 2.728 179.622 176.870 0.040 0.000 1.085 181 L CA 1.284 56.161 54.840 0.060 0.000 0.755 181 L CB -0.564 41.475 42.059 -0.033 0.000 0.904 181 L HN 0.175 nan 8.230 nan 0.000 0.435 182 R N -0.052 120.477 120.500 0.049 0.000 2.073 182 R HA -0.132 4.212 4.340 0.007 0.000 0.234 182 R C 2.482 178.789 176.300 0.011 0.000 1.134 182 R CA 1.475 57.580 56.100 0.009 0.000 0.952 182 R CB -0.451 29.841 30.300 -0.012 0.000 0.850 182 R HN 0.348 nan 8.270 nan 0.000 0.433 183 A N 0.908 123.755 122.820 0.045 0.000 1.902 183 A HA -0.152 4.173 4.320 0.007 0.000 0.217 183 A C 2.139 179.801 177.584 0.130 0.000 1.181 183 A CA 1.063 53.162 52.037 0.104 0.000 0.623 183 A CB -0.611 18.461 19.000 0.119 0.000 0.818 183 A HN 0.301 nan 8.150 nan 0.000 0.443 184 L N -0.598 120.690 121.223 0.108 0.000 2.042 184 L HA -0.154 4.190 4.340 0.007 0.000 0.210 184 L C 2.605 179.485 176.870 0.017 0.000 1.076 184 L CA 1.389 56.274 54.840 0.076 0.000 0.749 184 L CB -0.519 41.599 42.059 0.099 0.000 0.893 184 L HN 0.474 nan 8.230 nan 0.000 0.432 185 G N -1.340 107.460 108.800 -0.000 0.000 2.422 185 G HA2 -0.347 3.617 3.960 0.007 0.000 0.218 185 G HA3 -0.347 3.617 3.960 0.007 0.000 0.218 185 G C 1.416 176.274 174.900 -0.069 0.000 1.146 185 G CA 0.775 45.851 45.100 -0.041 0.000 0.769 185 G HN 0.359 nan 8.290 nan 0.000 0.547 186 Q N 0.121 119.897 119.800 -0.040 0.000 2.119 186 Q HA 0.055 4.399 4.340 0.007 0.000 0.201 186 Q C 2.333 178.279 176.000 -0.090 0.000 0.972 186 Q CA 1.145 56.913 55.803 -0.057 0.000 0.847 186 Q CB -0.515 28.253 28.738 0.051 0.000 0.903 186 Q HN 0.460 nan 8.270 nan 0.000 0.433 187 L N -0.724 120.481 121.223 -0.029 0.000 2.141 187 L HA -0.033 4.311 4.340 0.007 0.000 0.209 187 L C 1.917 178.759 176.870 -0.047 0.000 1.094 187 L CA 1.151 55.966 54.840 -0.042 0.000 0.763 187 L CB -0.039 41.928 42.059 -0.154 0.000 0.908 187 L HN 0.313 nan 8.230 nan 0.000 0.437 188 M N -0.977 118.563 119.600 -0.099 0.000 2.659 188 M HA -0.059 4.425 4.480 0.007 0.000 0.243 188 M C 1.434 177.616 176.300 -0.197 0.000 1.111 188 M CA 0.682 55.910 55.300 -0.120 0.000 1.070 188 M CB 0.122 32.674 32.600 -0.080 0.000 1.525 188 M HN 0.265 nan 8.290 nan 0.000 0.517 189 L N -1.137 119.877 121.223 -0.349 0.000 2.492 189 L HA 0.109 4.453 4.340 0.007 0.000 0.223 189 L C -0.103 176.444 176.870 -0.539 0.000 1.132 189 L CA 0.140 54.689 54.840 -0.485 0.000 0.850 189 L CB -0.036 41.609 42.059 -0.689 0.000 0.966 189 L HN 0.120 nan 8.230 nan 0.000 0.454 190 F N -1.869 118.046 119.950 -0.059 0.000 2.443 190 F HA 0.209 4.739 4.527 0.006 0.000 0.335 190 F C 1.273 177.034 175.800 -0.065 0.000 1.104 190 F CA -0.736 57.235 58.000 -0.049 0.000 1.013 190 F CB 1.372 40.335 39.000 -0.061 0.000 1.136 190 F HN -0.402 nan 8.300 nan 0.000 0.470 191 V N 1.722 121.731 119.914 0.158 0.000 2.324 191 V HA -0.308 3.816 4.120 0.007 0.000 0.250 191 V C 1.661 177.785 176.094 0.051 0.000 1.060 191 V CA 2.147 64.497 62.300 0.083 0.000 1.042 191 V CB -0.335 31.567 31.823 0.131 0.000 0.650 191 V HN 0.800 nan 8.190 nan 0.000 0.450 192 D N 0.017 120.464 120.400 0.079 0.000 2.219 192 D HA -0.093 4.551 4.640 0.007 0.000 0.205 192 D C 2.102 178.419 176.300 0.028 0.000 0.970 192 D CA 1.485 55.511 54.000 0.042 0.000 0.851 192 D CB -0.161 40.648 40.800 0.013 0.000 0.943 192 D HN 0.535 nan 8.370 nan 0.000 0.488 193 G N 0.962 109.792 108.800 0.051 0.000 2.394 193 G HA2 -0.231 3.733 3.960 0.007 0.000 0.214 193 G HA3 -0.231 3.733 3.960 0.007 0.000 0.214 193 G C 1.563 176.447 174.900 -0.027 0.000 1.176 193 G CA 0.665 45.773 45.100 0.014 0.000 0.786 193 G HN 0.099 nan 8.290 nan 0.000 0.533 194 M N 0.842 120.385 119.600 -0.096 0.000 2.065 194 M HA 0.039 4.523 4.480 0.007 0.000 0.259 194 M C 2.442 178.689 176.300 -0.088 0.000 1.071 194 M CA 1.382 56.562 55.300 -0.200 0.000 1.109 194 M CB -0.848 31.383 32.600 -0.614 0.000 1.313 194 M HN 0.159 nan 8.290 nan 0.000 0.408 195 L N -0.711 120.475 121.223 -0.061 0.000 2.081 195 L HA -0.197 4.147 4.340 0.007 0.000 0.212 195 L C 2.444 179.353 176.870 0.064 0.000 1.080 195 L CA 1.362 56.223 54.840 0.035 0.000 0.754 195 L CB -1.757 40.337 42.059 0.057 0.000 0.893 195 L HN 0.605 nan 8.230 nan 0.000 0.433 196 G N -0.474 108.352 108.800 0.043 0.000 2.418 196 G HA2 -0.176 3.789 3.960 0.007 0.000 0.217 196 G HA3 -0.176 3.789 3.960 0.007 0.000 0.217 196 G C 1.568 176.518 174.900 0.083 0.000 1.158 196 G CA 0.901 46.032 45.100 0.052 0.000 0.771 196 G HN 0.221 nan 8.290 nan 0.000 0.545 197 V N 0.474 120.435 119.914 0.079 0.000 2.453 197 V HA -0.111 4.013 4.120 0.007 0.000 0.247 197 V C 2.977 179.183 176.094 0.186 0.000 1.048 197 V CA 1.077 63.438 62.300 0.103 0.000 1.049 197 V CB -0.109 31.752 31.823 0.064 0.000 0.672 197 V HN 0.227 nan 8.190 nan 0.000 0.457 198 V N 0.511 120.582 119.914 0.261 0.000 2.469 198 V HA -0.246 3.878 4.120 0.007 0.000 0.251 198 V C 2.463 178.689 176.094 0.220 0.000 1.064 198 V CA 2.093 64.597 62.300 0.340 0.000 1.066 198 V CB -0.838 31.125 31.823 0.233 0.000 0.667 198 V HN 0.577 nan 8.190 nan 0.000 0.461 199 A N -2.484 120.431 122.820 0.159 0.000 2.147 199 A HA 0.019 4.343 4.320 0.007 0.000 0.211 199 A C 1.432 179.078 177.584 0.103 0.000 1.160 199 A CA 0.138 52.245 52.037 0.115 0.000 0.781 199 A CB -0.270 18.785 19.000 0.091 0.000 0.842 199 A HN 0.573 nan 8.150 nan 0.000 0.475 200 H N 0.696 119.784 119.070 0.030 0.000 2.702 200 H HA 0.301 4.861 4.556 0.008 0.000 0.252 200 H C 1.219 176.545 175.328 -0.003 0.000 1.493 200 H CA 0.547 56.596 56.048 0.003 0.000 1.273 200 H CB 0.745 30.500 29.762 -0.011 0.000 1.537 200 H HN 0.366 nan 8.280 nan 0.000 0.547 201 S N 2.653 118.301 115.700 -0.087 0.000 2.380 201 S HA -0.178 4.296 4.470 0.007 0.000 0.229 201 S C 1.387 175.964 174.600 -0.038 0.000 1.043 201 S CA 1.730 59.899 58.200 -0.050 0.000 1.038 201 S CB 0.145 63.312 63.200 -0.055 0.000 0.872 201 S HN 0.661 nan 8.310 nan 0.000 0.456 202 D N 0.419 120.736 120.400 -0.139 0.000 2.221 202 D HA -0.066 4.578 4.640 0.007 0.000 0.204 202 D C 1.954 178.369 176.300 0.192 0.000 0.982 202 D CA 1.466 55.467 54.000 0.001 0.000 0.857 202 D CB -0.742 40.024 40.800 -0.057 0.000 0.934 202 D HN 0.467 nan 8.370 nan 0.000 0.475 203 T N 1.146 115.897 114.554 0.328 0.000 2.777 203 T HA -0.064 4.290 4.350 0.007 0.000 0.266 203 T C 1.979 176.765 174.700 0.142 0.000 1.040 203 T CA 0.360 62.623 62.100 0.272 0.000 1.141 203 T CB 0.135 69.119 68.868 0.193 0.000 0.868 203 T HN 0.108 nan 8.240 nan 0.000 0.444 204 I N 1.407 121.979 120.570 0.003 0.000 2.315 204 I HA -0.089 4.085 4.170 0.007 0.000 0.248 204 I C 2.450 178.606 176.117 0.065 0.000 1.117 204 I CA 1.273 62.510 61.300 -0.104 0.000 1.404 204 I CB -1.273 36.586 38.000 -0.235 0.000 1.071 204 I HN 0.344 nan 8.210 nan 0.000 0.419 205 Q N -0.551 119.315 119.800 0.110 0.000 2.050 205 Q HA -0.249 4.095 4.340 0.007 0.000 0.202 205 Q C 2.168 178.314 176.000 0.242 0.000 0.980 205 Q CA 1.871 57.770 55.803 0.160 0.000 0.840 205 Q CB -0.296 28.514 28.738 0.120 0.000 0.898 205 Q HN 0.524 nan 8.270 nan 0.000 0.424 206 W N 1.200 122.522 121.300 0.038 0.000 2.338 206 W HA -0.169 4.495 4.660 0.006 0.000 0.304 206 W C 1.529 178.056 176.519 0.013 0.000 1.212 206 W CA 1.251 58.611 57.345 0.025 0.000 1.264 206 W CB -0.422 29.053 29.460 0.025 0.000 1.142 206 W HN 0.084 nan 8.180 nan 0.000 0.512 207 L N -0.757 120.470 121.223 0.008 0.000 2.042 207 L HA -0.286 4.058 4.340 0.007 0.000 0.210 207 L C 2.478 179.297 176.870 -0.086 0.000 1.076 207 L CA 1.906 56.651 54.840 -0.159 0.000 0.749 207 L CB -1.419 40.575 42.059 -0.109 0.000 0.893 207 L HN 0.042 nan 8.230 nan 0.000 0.432 208 Y N 0.908 121.172 120.300 -0.059 0.000 2.200 208 Y HA -0.241 4.314 4.550 0.008 0.000 0.290 208 Y C 2.656 178.513 175.900 -0.072 0.000 1.137 208 Y CA 1.936 60.026 58.100 -0.017 0.000 1.163 208 Y CB -0.673 37.794 38.460 0.012 0.000 0.988 208 Y HN 0.037 nan 8.280 nan 0.000 0.518 209 T N 1.485 115.938 114.554 -0.168 0.000 2.635 209 T HA -0.236 4.118 4.350 0.007 0.000 0.267 209 T C 1.981 176.492 174.700 -0.315 0.000 1.040 209 T CA 2.062 64.015 62.100 -0.245 0.000 1.156 209 T CB -0.701 68.159 68.868 -0.013 0.000 0.863 209 T HN 0.347 nan 8.240 nan 0.000 0.430 210 L N 0.595 121.584 121.223 -0.389 0.000 2.447 210 L HA -0.094 4.250 4.340 0.007 0.000 0.225 210 L C 2.422 179.106 176.870 -0.310 0.000 1.148 210 L CA 0.354 54.944 54.840 -0.417 0.000 0.808 210 L CB -0.650 41.031 42.059 -0.631 0.000 0.928 210 L HN 0.418 nan 8.230 nan 0.000 0.448 211 C N -0.328 118.796 119.300 -0.293 0.000 2.456 211 C HA 0.033 4.497 4.460 0.007 0.000 0.279 211 C C 2.471 177.337 174.990 -0.207 0.000 1.427 211 C CA 0.623 59.510 59.018 -0.219 0.000 1.778 211 C CB -1.019 26.619 27.740 -0.169 0.000 1.842 211 C HN 0.580 nan 8.230 nan 0.000 0.531 212 A N -0.297 122.376 122.820 -0.245 0.000 2.379 212 A HA 0.276 4.600 4.320 0.007 0.000 0.236 212 A C 1.008 178.508 177.584 -0.139 0.000 1.272 212 A CA 0.229 52.159 52.037 -0.178 0.000 0.886 212 A CB -0.179 18.709 19.000 -0.187 0.000 0.962 212 A HN 0.393 nan 8.150 nan 0.000 0.504 213 S N -0.582 115.017 115.700 -0.169 0.000 2.576 213 S HA 0.374 4.848 4.470 0.007 0.000 0.276 213 S C 1.148 175.648 174.600 -0.165 0.000 1.339 213 S CA -0.501 57.593 58.200 -0.177 0.000 1.039 213 S CB 0.330 63.370 63.200 -0.267 0.000 0.902 213 S HN 0.404 nan 8.310 nan 0.000 0.516 214 L N 2.972 124.110 121.223 -0.141 0.000 2.395 214 L HA 0.111 4.455 4.340 0.007 0.000 0.218 214 L C 1.396 178.165 176.870 -0.169 0.000 1.130 214 L CA 0.296 55.086 54.840 -0.082 0.000 0.826 214 L CB -0.235 41.854 42.059 0.049 0.000 0.941 214 L HN 0.526 nan 8.230 nan 0.000 0.451 215 S N 0.155 115.577 115.700 -0.464 0.000 2.448 215 S HA 0.111 4.585 4.470 0.007 0.000 0.279 215 S C 1.236 175.682 174.600 -0.257 0.000 1.195 215 S CA -0.538 57.387 58.200 -0.457 0.000 1.051 215 S CB 0.872 63.523 63.200 -0.915 0.000 0.948 215 S HN 0.233 nan 8.310 nan 0.000 0.493 216 R N 3.562 123.980 120.500 -0.136 0.000 2.115 216 R HA -0.061 4.283 4.340 0.007 0.000 0.230 216 R C 1.906 178.156 176.300 -0.084 0.000 1.111 216 R CA 1.338 57.386 56.100 -0.087 0.000 0.976 216 R CB -0.310 29.966 30.300 -0.039 0.000 0.870 216 R HN 0.683 nan 8.270 nan 0.000 0.445 217 L N 0.463 121.634 121.223 -0.087 0.000 2.046 217 L HA -0.105 4.239 4.340 0.007 0.000 0.208 217 L C 1.962 178.768 176.870 -0.108 0.000 1.077 217 L CA 1.559 56.358 54.840 -0.068 0.000 0.747 217 L CB -0.449 41.585 42.059 -0.043 0.000 0.896 217 L HN 0.002 nan 8.230 nan 0.000 0.432 218 V N -1.279 118.536 119.914 -0.166 0.000 2.358 218 V HA -0.226 3.898 4.120 0.007 0.000 0.246 218 V C 2.503 178.473 176.094 -0.207 0.000 1.047 218 V CA 1.499 63.675 62.300 -0.206 0.000 1.035 218 V CB -0.229 31.425 31.823 -0.282 0.000 0.658 218 V HN 0.333 nan 8.190 nan 0.000 0.452 219 V N -0.138 119.666 119.914 -0.183 0.000 2.358 219 V HA -0.259 3.865 4.120 0.007 0.000 0.246 219 V C 2.395 178.420 176.094 -0.114 0.000 1.047 219 V CA 2.278 64.489 62.300 -0.149 0.000 1.035 219 V CB -0.595 31.160 31.823 -0.113 0.000 0.658 219 V HN 0.539 nan 8.190 nan 0.000 0.452 220 K N -0.219 120.128 120.400 -0.088 0.000 2.057 220 K HA -0.178 4.146 4.320 0.007 0.000 0.207 220 K C 2.163 178.652 176.600 -0.184 0.000 1.049 220 K CA 1.953 58.191 56.287 -0.083 0.000 0.931 220 K CB -0.242 32.248 32.500 -0.017 0.000 0.714 220 K HN 0.495 nan 8.250 nan 0.000 0.440 221 T N 0.706 115.166 114.554 -0.157 0.000 2.777 221 T HA -0.088 4.266 4.350 0.007 0.000 0.266 221 T C 1.851 176.441 174.700 -0.184 0.000 1.040 221 T CA 1.191 63.192 62.100 -0.164 0.000 1.141 221 T CB -0.258 68.536 68.868 -0.123 0.000 0.868 221 T HN 0.390 nan 8.240 nan 0.000 0.444 222 A N 1.468 124.172 122.820 -0.194 0.000 1.883 222 A HA -0.018 4.306 4.320 0.007 0.000 0.217 222 A C 2.314 179.794 177.584 -0.173 0.000 1.186 222 A CA 1.274 53.190 52.037 -0.201 0.000 0.624 222 A CB -0.965 17.895 19.000 -0.233 0.000 0.822 222 A HN 0.463 nan 8.150 nan 0.000 0.444 223 L N -0.490 120.637 121.223 -0.160 0.000 2.042 223 L HA -0.248 4.096 4.340 0.007 0.000 0.210 223 L C 2.596 179.342 176.870 -0.207 0.000 1.076 223 L CA 1.864 56.620 54.840 -0.140 0.000 0.749 223 L CB -0.464 41.542 42.059 -0.089 0.000 0.893 223 L HN 0.383 nan 8.230 nan 0.000 0.432 224 K N -0.575 119.639 120.400 -0.310 0.000 2.148 224 K HA -0.137 4.187 4.320 0.007 0.000 0.204 224 K C 2.037 178.535 176.600 -0.170 0.000 1.050 224 K CA 0.873 56.976 56.287 -0.307 0.000 0.942 224 K CB -0.172 32.099 32.500 -0.383 0.000 0.724 224 K HN 0.122 nan 8.250 nan 0.000 0.446 225 L N 1.235 122.368 121.223 -0.151 0.000 2.056 225 L HA -0.088 4.256 4.340 0.007 0.000 0.207 225 L C 2.158 178.985 176.870 -0.071 0.000 1.078 225 L CA 1.388 56.169 54.840 -0.098 0.000 0.749 225 L CB -0.667 41.330 42.059 -0.104 0.000 0.901 225 L HN 0.105 nan 8.230 nan 0.000 0.433 226 L N -1.888 119.256 121.223 -0.132 0.000 2.093 226 L HA -0.212 4.132 4.340 0.007 0.000 0.208 226 L C 2.336 179.143 176.870 -0.105 0.000 1.085 226 L CA 0.412 55.142 54.840 -0.184 0.000 0.755 226 L CB -0.425 41.404 42.059 -0.382 0.000 0.904 226 L HN 0.226 nan 8.230 nan 0.000 0.435 227 L N -0.783 120.384 121.223 -0.092 0.000 2.056 227 L HA -0.151 4.193 4.340 0.007 0.000 0.207 227 L C 2.352 179.223 176.870 0.002 0.000 1.078 227 L CA 1.546 56.363 54.840 -0.039 0.000 0.749 227 L CB -0.396 41.639 42.059 -0.040 0.000 0.901 227 L HN -0.043 nan 8.230 nan 0.000 0.433 228 V N -1.118 118.799 119.914 0.005 0.000 2.427 228 V HA -0.283 3.841 4.120 0.007 0.000 0.248 228 V C 2.255 178.400 176.094 0.085 0.000 1.051 228 V CA 1.605 63.925 62.300 0.032 0.000 1.048 228 V CB -0.783 31.044 31.823 0.007 0.000 0.666 228 V HN 0.416 nan 8.190 nan 0.000 0.456 229 F N 1.041 120.959 119.950 -0.053 0.000 2.069 229 F HA -0.193 4.338 4.527 0.006 0.000 0.298 229 F C 2.249 178.072 175.800 0.040 0.000 1.113 229 F CA 2.028 60.012 58.000 -0.027 0.000 1.214 229 F CB -0.504 38.448 39.000 -0.080 0.000 0.978 229 F HN -0.029 nan 8.300 nan 0.000 0.474 230 V N 0.403 120.295 119.914 -0.036 0.000 2.407 230 V HA -0.277 3.848 4.120 0.007 0.000 0.248 230 V C 2.203 178.262 176.094 -0.058 0.000 1.055 230 V CA 2.253 64.504 62.300 -0.082 0.000 1.049 230 V CB -0.747 31.102 31.823 0.044 0.000 0.662 230 V HN 0.358 nan 8.190 nan 0.000 0.455 231 E N -0.980 119.215 120.200 -0.007 0.000 2.204 231 E HA -0.226 4.128 4.350 0.007 0.000 0.194 231 E C 2.029 178.633 176.600 0.007 0.000 0.989 231 E CA 1.196 57.599 56.400 0.006 0.000 0.824 231 E CB -0.221 29.493 29.700 0.024 0.000 0.756 231 E HN 0.766 nan 8.360 nan 0.000 0.477 232 Y N 1.041 121.274 120.300 -0.112 0.000 2.207 232 Y HA -0.152 4.401 4.550 0.006 0.000 0.287 232 Y C 0.660 176.496 175.900 -0.106 0.000 1.156 232 Y CA 1.242 59.280 58.100 -0.104 0.000 1.182 232 Y CB 0.422 38.809 38.460 -0.120 0.000 0.979 232 Y HN -0.126 nan 8.280 nan 0.000 0.521 233 S N -1.057 114.540 115.700 -0.173 0.000 2.542 233 S HA 0.158 4.632 4.470 0.007 0.000 0.276 233 S C 0.349 174.876 174.600 -0.122 0.000 1.148 233 S CA -0.213 57.855 58.200 -0.219 0.000 0.886 233 S CB 0.759 63.815 63.200 -0.239 0.000 1.109 233 S HN 0.491 nan 8.310 nan 0.000 0.458 234 E N 3.129 123.276 120.200 -0.089 0.000 2.209 234 E HA -0.210 4.144 4.350 0.007 0.000 0.196 234 E C 0.818 177.404 176.600 -0.024 0.000 0.993 234 E CA 1.738 58.113 56.400 -0.041 0.000 0.819 234 E CB -0.589 29.094 29.700 -0.029 0.000 0.745 234 E HN 0.714 nan 8.360 nan 0.000 0.477 235 N N 0.704 119.383 118.700 -0.035 0.000 2.520 235 N HA -0.067 4.677 4.740 0.007 0.000 0.185 235 N C 1.037 176.545 175.510 -0.003 0.000 1.068 235 N CA 0.914 53.961 53.050 -0.004 0.000 0.911 235 N CB 0.016 38.505 38.487 0.004 0.000 0.961 235 N HN 0.185 nan 8.380 nan 0.000 0.446 236 N N 0.259 118.905 118.700 -0.090 0.000 2.416 236 N HA 0.099 4.843 4.740 0.007 0.000 0.177 236 N C 1.513 177.054 175.510 0.052 0.000 1.036 236 N CA 0.473 53.397 53.050 -0.210 0.000 0.901 236 N CB -0.171 37.801 38.487 -0.858 0.000 0.976 236 N HN 0.210 nan 8.380 nan 0.000 0.444 237 A N 1.968 124.843 122.820 0.092 0.000 1.865 237 A HA -0.077 4.247 4.320 0.007 0.000 0.217 237 A C -0.375 177.362 177.584 0.255 0.000 1.191 237 A CA 1.427 53.603 52.037 0.231 0.000 0.623 237 A CB -1.528 17.570 19.000 0.164 0.000 0.826 237 A HN 0.228 nan 8.150 nan 0.000 0.444 238 P HA -0.072 nan 4.420 nan 0.000 0.230 238 P C 1.297 178.695 177.300 0.164 0.000 1.158 238 P CA 0.754 63.938 63.100 0.140 0.000 0.769 238 P CB -0.100 31.659 31.700 0.097 0.000 0.807 239 L N -2.070 119.299 121.223 0.242 0.000 2.209 239 L HA 0.001 4.345 4.340 0.007 0.000 0.207 239 L C 2.623 179.705 176.870 0.354 0.000 1.094 239 L CA 0.922 55.938 54.840 0.293 0.000 0.790 239 L CB -0.741 41.565 42.059 0.410 0.000 0.932 239 L HN -0.075 nan 8.230 nan 0.000 0.447 240 F N 1.125 121.248 119.950 0.289 0.000 2.084 240 F HA -0.216 4.316 4.527 0.008 0.000 0.296 240 F C 2.411 178.221 175.800 0.018 0.000 1.111 240 F CA 1.352 59.464 58.000 0.185 0.000 1.224 240 F CB 0.086 39.264 39.000 0.296 0.000 0.991 240 F HN -0.138 nan 8.300 nan 0.000 0.471 241 I N 0.758 121.272 120.570 -0.093 0.000 2.151 241 I HA -0.365 3.809 4.170 0.007 0.000 0.243 241 I C 2.680 178.683 176.117 -0.191 0.000 1.080 241 I CA 1.773 62.961 61.300 -0.187 0.000 1.339 241 I CB -0.619 37.423 38.000 0.069 0.000 1.039 241 I HN 0.184 nan 8.210 nan 0.000 0.409 242 R N 1.114 121.580 120.500 -0.056 0.000 2.081 242 R HA -0.191 4.153 4.340 0.007 0.000 0.235 242 R C 2.367 178.603 176.300 -0.107 0.000 1.131 242 R CA 1.595 57.663 56.100 -0.053 0.000 0.960 242 R CB -0.249 30.058 30.300 0.012 0.000 0.856 242 R HN 0.374 nan 8.270 nan 0.000 0.436 243 A N 0.315 123.078 122.820 -0.096 0.000 1.877 243 A HA -0.116 4.208 4.320 0.007 0.000 0.216 243 A C 2.270 179.699 177.584 -0.260 0.000 1.186 243 A CA 1.684 53.662 52.037 -0.098 0.000 0.620 243 A CB -0.617 18.386 19.000 0.004 0.000 0.822 243 A HN 0.231 nan 8.150 nan 0.000 0.443 244 V N 1.188 120.749 119.914 -0.588 0.000 2.295 244 V HA -0.267 3.857 4.120 0.007 0.000 0.246 244 V C 2.209 177.916 176.094 -0.645 0.000 1.049 244 V CA 2.135 63.792 62.300 -1.071 0.000 1.024 244 V CB -0.942 29.727 31.823 -1.924 0.000 0.648 244 V HN 0.577 nan 8.190 nan 0.000 0.447 245 N N -0.269 118.170 118.700 -0.435 0.000 2.309 245 N HA -0.121 4.623 4.740 0.007 0.000 0.182 245 N C 2.078 177.507 175.510 -0.135 0.000 1.018 245 N CA 1.566 54.479 53.050 -0.228 0.000 0.876 245 N CB -0.292 38.121 38.487 -0.123 0.000 0.972 245 N HN 0.444 nan 8.380 nan 0.000 0.434 246 S N 0.268 115.894 115.700 -0.123 0.000 2.387 246 S HA 0.000 4.474 4.470 0.007 0.000 0.226 246 S C 2.006 176.589 174.600 -0.029 0.000 1.026 246 S CA 0.457 58.623 58.200 -0.058 0.000 0.972 246 S CB -0.060 63.115 63.200 -0.041 0.000 0.814 246 S HN 0.029 nan 8.310 nan 0.000 0.477 247 V N 1.914 121.814 119.914 -0.024 0.000 2.453 247 V HA -0.047 4.078 4.120 0.007 0.000 0.247 247 V C 2.780 178.901 176.094 0.045 0.000 1.048 247 V CA 1.563 63.898 62.300 0.058 0.000 1.049 247 V CB -1.115 30.834 31.823 0.209 0.000 0.672 247 V HN 0.582 nan 8.190 nan 0.000 0.457 248 A N -0.680 122.141 122.820 0.000 0.000 1.933 248 A HA -0.228 4.096 4.320 0.007 0.000 0.218 248 A C 2.558 180.145 177.584 0.004 0.000 1.175 248 A CA 2.156 54.196 52.037 0.005 0.000 0.628 248 A CB -0.725 18.254 19.000 -0.036 0.000 0.814 248 A HN 0.494 nan 8.150 nan 0.000 0.444 249 S N -0.992 114.703 115.700 -0.009 0.000 2.356 249 S HA -0.150 4.324 4.470 0.007 0.000 0.223 249 S C 2.069 176.673 174.600 0.006 0.000 1.032 249 S CA 2.285 60.483 58.200 -0.003 0.000 1.005 249 S CB -0.605 62.590 63.200 -0.009 0.000 0.867 249 S HN 0.583 nan 8.310 nan 0.000 0.449 250 T N 1.071 115.631 114.554 0.010 0.000 2.821 250 T HA -0.057 4.297 4.350 0.007 0.000 0.267 250 T C 1.940 176.651 174.700 0.018 0.000 1.046 250 T CA 1.837 63.946 62.100 0.015 0.000 1.139 250 T CB -0.572 68.309 68.868 0.021 0.000 0.871 250 T HN 0.809 nan 8.240 nan 0.000 0.454 251 T N -1.691 112.876 114.554 0.023 0.000 3.060 251 T HA 0.410 4.764 4.350 0.007 0.000 0.249 251 T C 1.832 176.543 174.700 0.019 0.000 1.079 251 T CA 0.764 62.877 62.100 0.022 0.000 1.013 251 T CB 0.072 68.954 68.868 0.024 0.000 0.975 251 T HN 0.464 nan 8.240 nan 0.000 0.518 252 G N 1.386 110.196 108.800 0.018 0.000 2.184 252 G HA2 -0.100 3.865 3.960 0.007 0.000 0.264 252 G HA3 -0.100 3.865 3.960 0.007 0.000 0.264 252 G C 0.350 175.263 174.900 0.022 0.000 0.975 252 G CA 0.063 45.173 45.100 0.017 0.000 0.642 252 G HN 1.175 nan 8.290 nan 0.000 0.536 253 A N 0.708 123.544 122.820 0.027 0.000 2.287 253 A HA 0.784 5.108 4.320 0.007 0.000 0.273 253 A C -1.534 176.076 177.584 0.043 0.000 1.091 253 A CA -0.833 51.225 52.037 0.035 0.000 0.817 253 A CB 0.637 19.659 19.000 0.038 0.000 1.069 253 A HN 0.262 nan 8.150 nan 0.000 0.492 254 P HA 0.234 nan 4.420 nan 0.000 0.280 254 P C -2.748 174.600 177.300 0.081 0.000 1.244 254 P CA -1.296 61.846 63.100 0.069 0.000 0.784 254 P CB 0.283 32.032 31.700 0.081 0.000 0.913 255 P HA -0.133 nan 4.420 nan 0.000 0.264 255 P C -0.410 176.919 177.300 0.048 0.000 1.183 255 P CA 0.595 63.635 63.100 -0.100 0.000 0.763 255 P CB 0.010 31.657 31.700 -0.089 0.000 0.807 256 W N 0.248 121.563 121.300 0.025 0.000 1.619 256 W HA -0.254 4.408 4.660 0.004 0.000 0.250 256 W C 1.716 178.343 176.519 0.180 0.000 1.014 256 W CA 0.538 57.937 57.345 0.090 0.000 0.427 256 W CB -2.708 26.742 29.460 -0.016 0.000 2.027 256 W HN 0.464 nan 8.180 nan 0.000 1.216 257 A N 0.339 123.334 122.820 0.291 0.000 1.940 257 A HA -0.253 4.071 4.320 0.007 0.000 0.219 257 A C 1.877 179.541 177.584 0.133 0.000 1.176 257 A CA 2.230 54.375 52.037 0.180 0.000 0.631 257 A CB -0.612 18.455 19.000 0.111 0.000 0.814 257 A HN 0.422 nan 8.150 nan 0.000 0.446 258 N N 0.075 118.833 118.700 0.097 0.000 2.309 258 N HA -0.059 4.685 4.740 0.007 0.000 0.182 258 N C 1.534 177.085 175.510 0.068 0.000 1.018 258 N CA 1.120 54.129 53.050 -0.069 0.000 0.876 258 N CB -0.382 37.797 38.487 -0.513 0.000 0.972 258 N HN 0.535 nan 8.380 nan 0.000 0.434 259 L N -0.170 121.202 121.223 0.248 0.000 2.127 259 L HA 0.024 4.368 4.340 0.007 0.000 0.203 259 L C 2.046 179.009 176.870 0.156 0.000 1.080 259 L CA 0.520 55.509 54.840 0.247 0.000 0.768 259 L CB -0.350 41.957 42.059 0.414 0.000 0.924 259 L HN -0.054 nan 8.230 nan 0.000 0.444 260 V N -0.725 119.286 119.914 0.161 0.000 2.427 260 V HA -0.271 3.853 4.120 0.007 0.000 0.248 260 V C 2.733 178.867 176.094 0.067 0.000 1.051 260 V CA 1.920 64.277 62.300 0.096 0.000 1.048 260 V CB -0.285 31.599 31.823 0.101 0.000 0.666 260 V HN 0.429 nan 8.190 nan 0.000 0.456 261 S N -0.186 115.552 115.700 0.064 0.000 2.370 261 S HA -0.193 4.281 4.470 0.007 0.000 0.226 261 S C 1.894 176.511 174.600 0.028 0.000 1.033 261 S CA 1.890 60.111 58.200 0.035 0.000 1.011 261 S CB -0.375 62.833 63.200 0.013 0.000 0.852 261 S HN 0.548 nan 8.310 nan 0.000 0.457 262 I N 1.079 121.667 120.570 0.031 0.000 2.394 262 I HA -0.120 4.054 4.170 0.007 0.000 0.251 262 I C 1.904 178.037 176.117 0.027 0.000 1.136 262 I CA 0.907 62.221 61.300 0.024 0.000 1.425 262 I CB -0.261 37.758 38.000 0.031 0.000 1.079 262 I HN 0.296 nan 8.210 nan 0.000 0.425 263 L N 0.168 121.410 121.223 0.032 0.000 2.465 263 L HA -0.117 4.227 4.340 0.007 0.000 0.224 263 L C 1.876 178.799 176.870 0.088 0.000 1.145 263 L CA 0.904 55.760 54.840 0.028 0.000 0.834 263 L CB -0.446 41.616 42.059 0.005 0.000 0.944 263 L HN 0.260 nan 8.230 nan 0.000 0.451 264 E N 0.291 120.532 120.200 0.067 0.000 2.502 264 E HA -0.059 4.295 4.350 0.007 0.000 0.194 264 E C -0.286 176.349 176.600 0.059 0.000 1.062 264 E CA -0.144 56.295 56.400 0.066 0.000 0.867 264 E CB 0.184 29.908 29.700 0.040 0.000 0.888 264 E HN 0.345 nan 8.360 nan 0.000 0.510 265 E N 0.448 120.683 120.200 0.057 0.000 2.197 265 E HA -0.292 4.062 4.350 0.007 0.000 0.184 265 E C 0.319 176.935 176.600 0.027 0.000 1.439 265 E CA 0.219 56.645 56.400 0.044 0.000 0.688 265 E CB -0.831 28.910 29.700 0.067 0.000 1.090 265 E HN 0.298 nan 8.360 nan 0.000 0.341 266 K N 0.535 120.946 120.400 0.018 0.000 2.147 266 K HA -0.099 4.225 4.320 0.007 0.000 0.205 266 K C 1.470 178.074 176.600 0.007 0.000 1.049 266 K CA 0.766 57.059 56.287 0.010 0.000 0.936 266 K CB -0.009 32.495 32.500 0.006 0.000 0.722 266 K HN 0.135 nan 8.250 nan 0.000 0.446 267 N N 0.341 119.045 118.700 0.006 0.000 2.279 267 N HA 0.052 4.796 4.740 0.007 0.000 0.226 267 N C -0.321 175.193 175.510 0.007 0.000 1.126 267 N CA 0.589 53.642 53.050 0.004 0.000 0.846 267 N CB 0.667 39.154 38.487 0.000 0.000 1.050 267 N HN 0.291 nan 8.380 nan 0.000 0.502 268 G N -0.153 108.654 108.800 0.010 0.000 2.603 268 G HA2 -0.008 3.956 3.960 0.007 0.000 0.686 268 G HA3 -0.008 3.956 3.960 0.007 0.000 0.686 268 G C -0.568 174.342 174.900 0.018 0.000 1.286 268 G CA -0.497 44.610 45.100 0.012 0.000 0.871 268 G HN 0.398 nan 8.290 nan 0.000 0.568 269 A N 0.066 122.898 122.820 0.020 0.000 2.567 269 A HA 0.472 4.796 4.320 0.007 0.000 0.240 269 A C 0.634 178.226 177.584 0.012 0.000 1.053 269 A CA 1.553 53.605 52.037 0.025 0.000 0.755 269 A CB 0.305 19.319 19.000 0.022 0.000 0.978 269 A HN 1.432 nan 8.150 nan 0.000 0.507 270 D N 3.064 123.468 120.400 0.007 0.000 3.285 270 D HA 0.167 4.811 4.640 0.007 0.000 0.273 270 D C -1.771 174.506 176.300 -0.038 0.000 1.295 270 D CA -0.665 53.329 54.000 -0.010 0.000 0.762 270 D CB 0.619 41.417 40.800 -0.002 0.000 1.379 270 D HN 0.269 nan 8.370 nan 0.000 0.612 271 P HA -0.227 nan 4.420 nan 0.000 0.216 271 P C 1.372 178.584 177.300 -0.147 0.000 1.154 271 P CA 1.020 64.065 63.100 -0.091 0.000 0.865 271 P CB 0.567 32.224 31.700 -0.072 0.000 0.789 272 E N -0.567 119.543 120.200 -0.150 0.000 2.097 272 E HA -0.196 4.158 4.350 0.007 0.000 0.196 272 E C 1.989 178.381 176.600 -0.347 0.000 1.000 272 E CA 1.025 57.262 56.400 -0.273 0.000 0.804 272 E CB -0.317 29.291 29.700 -0.152 0.000 0.740 272 E HN 0.091 nan 8.360 nan 0.000 0.454 273 L N 0.454 121.619 121.223 -0.096 0.000 2.240 273 L HA -0.081 4.263 4.340 0.007 0.000 0.211 273 L C 2.166 179.033 176.870 -0.006 0.000 1.106 273 L CA 0.964 55.830 54.840 0.044 0.000 0.793 273 L CB -0.236 41.859 42.059 0.060 0.000 0.927 273 L HN 0.219 nan 8.230 nan 0.000 0.446 274 L N -2.199 118.972 121.223 -0.086 0.000 2.156 274 L HA -0.128 4.216 4.340 0.007 0.000 0.208 274 L C 2.372 179.171 176.870 -0.119 0.000 1.095 274 L CA 0.422 55.197 54.840 -0.109 0.000 0.770 274 L CB -0.534 41.413 42.059 -0.187 0.000 0.914 274 L HN 0.056 nan 8.230 nan 0.000 0.439 275 V N -0.627 119.176 119.914 -0.185 0.000 2.261 275 V HA -0.327 3.797 4.120 0.007 0.000 0.246 275 V C 2.240 178.280 176.094 -0.090 0.000 1.047 275 V CA 1.894 64.081 62.300 -0.189 0.000 1.015 275 V CB -0.705 30.937 31.823 -0.302 0.000 0.642 275 V HN 0.312 nan 8.190 nan 0.000 0.446 276 Y N 0.696 120.985 120.300 -0.017 0.000 2.097 276 Y HA -0.292 4.262 4.550 0.007 0.000 0.282 276 Y C 2.889 178.796 175.900 0.010 0.000 1.152 276 Y CA 1.723 59.819 58.100 -0.005 0.000 1.136 276 Y CB -0.801 37.653 38.460 -0.011 0.000 0.975 276 Y HN 0.224 nan 8.280 nan 0.000 0.498 277 T N -0.374 114.285 114.554 0.174 0.000 2.652 277 T HA -0.184 4.170 4.350 0.007 0.000 0.267 277 T C 1.964 176.716 174.700 0.087 0.000 1.039 277 T CA 1.708 63.885 62.100 0.127 0.000 1.153 277 T CB -0.705 68.215 68.868 0.086 0.000 0.863 277 T HN 0.106 nan 8.240 nan 0.000 0.428 278 V N 1.508 121.433 119.914 0.017 0.000 2.427 278 V HA -0.143 3.981 4.120 0.007 0.000 0.248 278 V C 2.749 178.869 176.094 0.044 0.000 1.051 278 V CA 1.804 64.093 62.300 -0.019 0.000 1.048 278 V CB -1.165 30.613 31.823 -0.076 0.000 0.666 278 V HN 0.528 nan 8.190 nan 0.000 0.456 279 T N 0.705 115.298 114.554 0.064 0.000 2.821 279 T HA -0.151 4.203 4.350 0.007 0.000 0.267 279 T C 1.887 176.652 174.700 0.109 0.000 1.046 279 T CA 1.648 63.799 62.100 0.085 0.000 1.139 279 T CB -0.277 68.650 68.868 0.097 0.000 0.871 279 T HN 0.323 nan 8.240 nan 0.000 0.454 280 L N 0.941 122.243 121.223 0.132 0.000 2.056 280 L HA 0.113 4.458 4.340 0.007 0.000 0.207 280 L C 2.063 179.066 176.870 0.220 0.000 1.078 280 L CA 1.463 56.398 54.840 0.160 0.000 0.749 280 L CB -0.565 41.592 42.059 0.164 0.000 0.901 280 L HN 0.253 nan 8.230 nan 0.000 0.433 281 I N -0.308 120.371 120.570 0.181 0.000 2.202 281 I HA -0.268 3.906 4.170 0.007 0.000 0.242 281 I C 2.149 178.321 176.117 0.092 0.000 1.091 281 I CA 1.045 62.413 61.300 0.113 0.000 1.368 281 I CB -0.567 37.432 38.000 -0.002 0.000 1.058 281 I HN 0.353 nan 8.210 nan 0.000 0.410 282 N N 1.154 119.927 118.700 0.121 0.000 2.043 282 N HA -0.173 4.571 4.740 0.007 0.000 0.193 282 N C 1.787 177.356 175.510 0.098 0.000 1.037 282 N CA 1.253 54.377 53.050 0.122 0.000 0.851 282 N CB -0.321 38.240 38.487 0.125 0.000 1.027 282 N HN 0.231 nan 8.380 nan 0.000 0.422 283 K N 0.548 121.009 120.400 0.102 0.000 2.152 283 K HA -0.020 4.304 4.320 0.007 0.000 0.206 283 K C 1.983 178.651 176.600 0.113 0.000 1.048 283 K CA 0.944 57.287 56.287 0.094 0.000 0.933 283 K CB -0.828 31.723 32.500 0.086 0.000 0.721 283 K HN 0.266 nan 8.250 nan 0.000 0.447 284 T N 2.118 116.766 114.554 0.158 0.000 2.737 284 T HA -0.023 4.331 4.350 0.007 0.000 0.265 284 T C 2.014 176.777 174.700 0.105 0.000 1.038 284 T CA 0.845 63.066 62.100 0.201 0.000 1.144 284 T CB -0.123 68.948 68.868 0.338 0.000 0.866 284 T HN 0.106 nan 8.240 nan 0.000 0.434 285 L N 0.777 122.023 121.223 0.039 0.000 2.201 285 L HA -0.013 4.331 4.340 0.007 0.000 0.212 285 L C 2.964 179.919 176.870 0.141 0.000 1.105 285 L CA 0.868 55.717 54.840 0.016 0.000 0.775 285 L CB -0.622 41.349 42.059 -0.148 0.000 0.913 285 L HN 0.239 nan 8.230 nan 0.000 0.440 286 A N 0.114 122.997 122.820 0.105 0.000 1.969 286 A HA -0.066 4.258 4.320 0.007 0.000 0.218 286 A C 2.447 180.068 177.584 0.062 0.000 1.169 286 A CA 1.507 53.593 52.037 0.082 0.000 0.635 286 A CB -0.448 18.588 19.000 0.059 0.000 0.810 286 A HN 0.376 nan 8.150 nan 0.000 0.445 287 A N -0.570 122.290 122.820 0.066 0.000 2.119 287 A HA 0.343 4.667 4.320 0.007 0.000 0.216 287 A C 0.921 178.536 177.584 0.052 0.000 1.152 287 A CA -0.117 51.949 52.037 0.048 0.000 0.708 287 A CB -0.418 18.611 19.000 0.049 0.000 0.805 287 A HN 0.431 nan 8.150 nan 0.000 0.460 288 L N 1.239 122.507 121.223 0.075 0.000 2.462 288 L HA 0.082 4.426 4.340 0.007 0.000 0.272 288 L C -0.683 176.213 176.870 0.043 0.000 1.166 288 L CA -1.164 53.720 54.840 0.073 0.000 0.880 288 L CB 0.317 42.441 42.059 0.108 0.000 1.142 288 L HN 0.258 nan 8.230 nan 0.000 0.473 289 P HA -0.078 nan 4.420 nan 0.000 0.217 289 P C -0.197 177.102 177.300 -0.002 0.000 1.154 289 P CA 0.812 63.917 63.100 0.010 0.000 0.841 289 P CB 0.044 31.753 31.700 0.015 0.000 0.788 290 D N -1.681 118.726 120.400 0.013 0.000 2.269 290 D HA 0.134 4.778 4.640 0.007 0.000 0.244 290 D C 1.122 177.424 176.300 0.003 0.000 0.992 290 D CA -0.959 53.044 54.000 0.005 0.000 0.894 290 D CB 1.049 41.863 40.800 0.024 0.000 1.248 290 D HN -0.103 nan 8.370 nan 0.000 0.468 291 Q N 0.015 119.797 119.800 -0.029 0.000 2.124 291 Q HA -0.207 4.137 4.340 0.007 0.000 0.202 291 Q C 0.732 176.776 176.000 0.072 0.000 0.977 291 Q CA 1.571 57.327 55.803 -0.079 0.000 0.850 291 Q CB 0.057 28.770 28.738 -0.042 0.000 0.901 291 Q HN 0.507 nan 8.270 nan 0.000 0.429 292 D N -0.391 120.087 120.400 0.130 0.000 2.103 292 D HA -0.157 4.487 4.640 0.007 0.000 0.190 292 D C 2.011 178.406 176.300 0.159 0.000 0.997 292 D CA 1.682 55.786 54.000 0.173 0.000 0.833 292 D CB -0.323 40.544 40.800 0.111 0.000 0.961 292 D HN 0.155 nan 8.370 nan 0.000 0.447 293 S N -0.088 115.678 115.700 0.110 0.000 2.383 293 S HA -0.171 4.304 4.470 0.007 0.000 0.229 293 S C 1.753 176.402 174.600 0.083 0.000 1.030 293 S CA 0.621 58.875 58.200 0.091 0.000 1.002 293 S CB -0.430 62.816 63.200 0.076 0.000 0.829 293 S HN 0.312 nan 8.310 nan 0.000 0.467 294 F N 1.056 120.945 119.950 -0.101 0.000 2.102 294 F HA -0.178 4.352 4.527 0.005 0.000 0.298 294 F C 1.977 177.671 175.800 -0.177 0.000 1.105 294 F CA 1.441 59.319 58.000 -0.203 0.000 1.239 294 F CB -0.310 38.474 39.000 -0.359 0.000 0.991 294 F HN 0.143 nan 8.300 nan 0.000 0.474 295 Y N 0.700 121.144 120.300 0.240 0.000 2.293 295 Y HA -0.168 4.385 4.550 0.004 0.000 0.291 295 Y C 2.326 178.221 175.900 -0.009 0.000 1.137 295 Y CA 1.141 59.308 58.100 0.112 0.000 1.202 295 Y CB -1.104 37.436 38.460 0.133 0.000 0.990 295 Y HN 0.093 nan 8.280 nan 0.000 0.537 296 D N -0.512 119.977 120.400 0.149 0.000 2.133 296 D HA -0.164 4.481 4.640 0.007 0.000 0.195 296 D C 2.321 178.621 176.300 -0.001 0.000 0.997 296 D CA 1.421 55.470 54.000 0.081 0.000 0.840 296 D CB -0.234 40.614 40.800 0.081 0.000 0.947 296 D HN 0.162 nan 8.370 nan 0.000 0.452 297 V N 0.851 120.684 119.914 -0.135 0.000 2.302 297 V HA -0.185 3.939 4.120 0.007 0.000 0.243 297 V C 2.702 178.550 176.094 -0.410 0.000 1.036 297 V CA 2.101 64.158 62.300 -0.405 0.000 1.020 297 V CB -0.936 30.510 31.823 -0.628 0.000 0.657 297 V HN 0.343 nan 8.190 nan 0.000 0.453 298 T N -2.000 112.349 114.554 -0.341 0.000 2.833 298 T HA -0.220 4.134 4.350 0.007 0.000 0.269 298 T C 1.496 176.178 174.700 -0.030 0.000 1.054 298 T CA 1.644 63.627 62.100 -0.194 0.000 1.135 298 T CB -0.453 68.300 68.868 -0.192 0.000 0.869 298 T HN 0.398 nan 8.240 nan 0.000 0.466 299 D N 1.788 122.201 120.400 0.021 0.000 2.178 299 D HA 0.127 4.771 4.640 0.007 0.000 0.202 299 D C 2.421 178.734 176.300 0.023 0.000 0.974 299 D CA 1.199 55.222 54.000 0.040 0.000 0.841 299 D CB -0.489 40.341 40.800 0.049 0.000 0.953 299 D HN 0.585 nan 8.370 nan 0.000 0.478 300 A N 0.764 123.585 122.820 0.003 0.000 1.873 300 A HA -0.075 4.249 4.320 0.007 0.000 0.215 300 A C 2.356 179.960 177.584 0.034 0.000 1.186 300 A CA 0.713 52.778 52.037 0.048 0.000 0.616 300 A CB -0.692 18.382 19.000 0.123 0.000 0.823 300 A HN 0.173 nan 8.150 nan 0.000 0.442 301 L N -1.019 120.176 121.223 -0.047 0.000 2.083 301 L HA -0.194 4.150 4.340 0.007 0.000 0.209 301 L C 2.606 179.487 176.870 0.017 0.000 1.083 301 L CA 1.738 56.560 54.840 -0.030 0.000 0.752 301 L CB -0.568 41.427 42.059 -0.106 0.000 0.899 301 L HN 0.483 nan 8.230 nan 0.000 0.433 302 E N -0.126 120.094 120.200 0.032 0.000 2.077 302 E HA -0.295 4.059 4.350 0.007 0.000 0.193 302 E C 2.147 178.771 176.600 0.040 0.000 0.989 302 E CA 1.154 57.584 56.400 0.049 0.000 0.800 302 E CB 0.056 29.789 29.700 0.056 0.000 0.746 302 E HN 0.239 nan 8.360 nan 0.000 0.452 303 Q N 0.574 120.397 119.800 0.039 0.000 2.291 303 Q HA -0.145 4.199 4.340 0.007 0.000 0.206 303 Q C 0.869 176.894 176.000 0.042 0.000 0.976 303 Q CA 1.424 57.250 55.803 0.039 0.000 0.875 303 Q CB 0.153 28.916 28.738 0.042 0.000 0.927 303 Q HN 0.293 nan 8.270 nan 0.000 0.450 304 Q N -1.536 118.293 119.800 0.048 0.000 2.201 304 Q HA 0.317 4.661 4.340 0.007 0.000 0.217 304 Q C 0.224 176.248 176.000 0.040 0.000 0.860 304 Q CA 0.272 56.105 55.803 0.050 0.000 0.984 304 Q CB 0.628 29.409 28.738 0.072 0.000 1.095 304 Q HN 0.463 nan 8.270 nan 0.000 0.477 305 G N 1.115 109.935 108.800 0.034 0.000 2.132 305 G HA2 -0.336 3.628 3.960 0.007 0.000 0.234 305 G HA3 -0.336 3.628 3.960 0.007 0.000 0.234 305 G C 0.580 175.495 174.900 0.026 0.000 0.989 305 G CA 0.478 45.596 45.100 0.029 0.000 0.676 305 G HN 0.318 nan 8.290 nan 0.000 0.522 306 M N 0.755 120.367 119.600 0.022 0.000 2.082 306 M HA -0.004 4.480 4.480 0.007 0.000 0.258 306 M C 2.243 178.561 176.300 0.029 0.000 1.071 306 M CA 2.903 58.202 55.300 -0.003 0.000 1.103 306 M CB -0.451 32.136 32.600 -0.020 0.000 1.307 306 M HN 0.361 nan 8.290 nan 0.000 0.409 307 E N -0.147 120.094 120.200 0.068 0.000 2.068 307 E HA -0.281 4.073 4.350 0.007 0.000 0.207 307 E C 1.860 178.495 176.600 0.058 0.000 1.032 307 E CA 2.192 58.642 56.400 0.084 0.000 0.839 307 E CB -0.514 29.231 29.700 0.075 0.000 0.758 307 E HN 0.599 nan 8.360 nan 0.000 0.457 308 A N 1.105 123.949 122.820 0.039 0.000 1.908 308 A HA -0.179 4.145 4.320 0.007 0.000 0.218 308 A C 2.498 180.094 177.584 0.019 0.000 1.181 308 A CA 1.537 53.587 52.037 0.023 0.000 0.627 308 A CB -0.788 18.220 19.000 0.014 0.000 0.818 308 A HN 0.352 nan 8.150 nan 0.000 0.445 309 L N -0.692 120.551 121.223 0.033 0.000 1.989 309 L HA -0.190 4.155 4.340 0.007 0.000 0.211 309 L C 2.592 179.542 176.870 0.132 0.000 1.071 309 L CA 1.434 56.314 54.840 0.067 0.000 0.749 309 L CB -0.384 41.718 42.059 0.072 0.000 0.890 309 L HN 0.268 nan 8.230 nan 0.000 0.431 310 V N -0.692 119.277 119.914 0.092 0.000 2.332 310 V HA -0.303 3.821 4.120 0.007 0.000 0.248 310 V C 2.544 178.701 176.094 0.105 0.000 1.055 310 V CA 1.545 63.908 62.300 0.105 0.000 1.038 310 V CB -0.562 31.320 31.823 0.100 0.000 0.651 310 V HN 0.499 nan 8.190 nan 0.000 0.450 311 Q N -0.131 119.709 119.800 0.067 0.000 2.020 311 Q HA -0.202 4.142 4.340 0.007 0.000 0.202 311 Q C 2.421 178.429 176.000 0.013 0.000 0.982 311 Q CA 1.471 57.299 55.803 0.042 0.000 0.838 311 Q CB -0.654 28.100 28.738 0.027 0.000 0.899 311 Q HN 0.512 nan 8.270 nan 0.000 0.423 312 R N 0.282 120.761 120.500 -0.035 0.000 2.133 312 R HA -0.191 4.153 4.340 0.007 0.000 0.247 312 R C 1.834 178.039 176.300 -0.158 0.000 1.151 312 R CA 1.456 57.482 56.100 -0.124 0.000 0.971 312 R CB -0.159 30.012 30.300 -0.215 0.000 0.866 312 R HN 0.446 nan 8.270 nan 0.000 0.447 313 H N -0.274 118.794 119.070 -0.003 0.000 2.482 313 H HA 0.021 4.581 4.556 0.007 0.000 0.286 313 H C 2.033 177.360 175.328 -0.001 0.000 1.017 313 H CA 0.916 56.960 56.048 -0.006 0.000 1.322 313 H CB 0.233 29.986 29.762 -0.014 0.000 1.426 313 H HN 0.226 nan 8.280 nan 0.000 0.546 314 L N -0.589 120.701 121.223 0.110 0.000 2.307 314 L HA 0.099 4.443 4.340 0.007 0.000 0.211 314 L C 2.188 179.083 176.870 0.041 0.000 1.099 314 L CA 0.618 55.501 54.840 0.071 0.000 0.816 314 L CB 0.036 42.134 42.059 0.065 0.000 0.952 314 L HN 0.162 nan 8.230 nan 0.000 0.455 315 G N -0.543 108.272 108.800 0.025 0.000 3.327 315 G HA2 0.056 4.020 3.960 0.007 0.000 0.240 315 G HA3 0.056 4.020 3.960 0.007 0.000 0.240 315 G C 0.150 175.052 174.900 0.004 0.000 1.222 315 G CA 0.084 45.190 45.100 0.011 0.000 0.871 315 G HN 0.112 nan 8.290 nan 0.000 0.525 316 T N 0.125 114.686 114.554 0.012 0.000 2.841 316 T HA 0.505 4.859 4.350 0.007 0.000 0.285 316 T C 1.185 175.896 174.700 0.019 0.000 0.991 316 T CA 0.145 62.251 62.100 0.009 0.000 0.966 316 T CB 1.864 70.734 68.868 0.003 0.000 0.962 316 T HN 0.075 nan 8.240 nan 0.000 0.438 317 A N 2.637 125.464 122.820 0.012 0.000 1.929 317 A HA 0.187 4.511 4.320 0.007 0.000 0.216 317 A C 2.300 179.893 177.584 0.014 0.000 1.176 317 A CA 1.525 53.570 52.037 0.013 0.000 0.628 317 A CB -0.934 18.071 19.000 0.008 0.000 0.816 317 A HN 0.891 nan 8.150 nan 0.000 0.444 318 G N -0.538 108.271 108.800 0.015 0.000 2.586 318 G HA2 0.078 4.042 3.960 0.007 0.000 0.215 318 G HA3 0.078 4.042 3.960 0.007 0.000 0.215 318 G C 0.662 175.576 174.900 0.023 0.000 1.128 318 G CA 0.945 46.055 45.100 0.016 0.000 0.774 318 G HN 0.398 nan 8.290 nan 0.000 0.543 319 T N 1.720 116.295 114.554 0.034 0.000 2.867 319 T HA 0.088 4.442 4.350 0.007 0.000 0.297 319 T C 0.278 174.987 174.700 0.016 0.000 0.989 319 T CA -0.223 61.903 62.100 0.043 0.000 1.159 319 T CB 1.080 69.986 68.868 0.064 0.000 0.928 319 T HN 0.222 nan 8.240 nan 0.000 0.538 320 D N 2.561 122.962 120.400 0.001 0.000 2.472 320 D HA -0.050 4.594 4.640 0.007 0.000 0.237 320 D C 1.328 177.617 176.300 -0.019 0.000 1.141 320 D CA -0.134 53.855 54.000 -0.018 0.000 0.875 320 D CB 1.004 41.779 40.800 -0.040 0.000 1.192 320 D HN 0.204 nan 8.370 nan 0.000 0.450 321 V N 4.108 124.012 119.914 -0.017 0.000 2.255 321 V HA -0.276 3.848 4.120 0.007 0.000 0.247 321 V C 1.983 178.065 176.094 -0.020 0.000 1.051 321 V CA 1.967 64.259 62.300 -0.013 0.000 1.018 321 V CB -0.420 31.397 31.823 -0.011 0.000 0.641 321 V HN 0.627 nan 8.190 nan 0.000 0.445 322 D N -0.228 120.152 120.400 -0.033 0.000 2.149 322 D HA -0.164 4.480 4.640 0.007 0.000 0.198 322 D C 2.006 178.276 176.300 -0.050 0.000 0.990 322 D CA 1.283 55.257 54.000 -0.042 0.000 0.839 322 D CB -0.197 40.566 40.800 -0.062 0.000 0.948 322 D HN 0.366 nan 8.370 nan 0.000 0.460 323 L N 1.286 122.470 121.223 -0.065 0.000 2.005 323 L HA -0.086 4.258 4.340 0.007 0.000 0.207 323 L C 2.415 179.255 176.870 -0.049 0.000 1.072 323 L CA 1.536 56.327 54.840 -0.082 0.000 0.744 323 L CB -0.539 41.452 42.059 -0.112 0.000 0.895 323 L HN -0.169 nan 8.230 nan 0.000 0.433 324 R N -1.138 119.347 120.500 -0.024 0.000 2.103 324 R HA -0.201 4.143 4.340 0.007 0.000 0.242 324 R C 2.005 178.311 176.300 0.010 0.000 1.142 324 R CA 2.269 58.371 56.100 0.003 0.000 0.960 324 R CB -0.573 29.733 30.300 0.011 0.000 0.858 324 R HN 0.447 nan 8.270 nan 0.000 0.439 325 T N 1.070 115.626 114.554 0.003 0.000 2.684 325 T HA -0.145 4.209 4.350 0.007 0.000 0.267 325 T C 1.769 176.482 174.700 0.023 0.000 1.036 325 T CA 1.305 63.412 62.100 0.012 0.000 1.148 325 T CB -0.172 68.699 68.868 0.005 0.000 0.863 325 T HN 0.300 nan 8.240 nan 0.000 0.436 326 Q N 0.676 120.483 119.800 0.013 0.000 2.084 326 Q HA 0.048 4.392 4.340 0.007 0.000 0.202 326 Q C 2.518 178.555 176.000 0.063 0.000 0.978 326 Q CA 1.069 56.890 55.803 0.030 0.000 0.844 326 Q CB -0.718 28.022 28.738 0.002 0.000 0.898 326 Q HN 0.508 nan 8.270 nan 0.000 0.426 327 L N -0.300 120.946 121.223 0.039 0.000 1.989 327 L HA -0.187 4.157 4.340 0.007 0.000 0.211 327 L C 2.452 179.403 176.870 0.135 0.000 1.071 327 L CA 0.980 55.865 54.840 0.075 0.000 0.749 327 L CB -0.724 41.358 42.059 0.038 0.000 0.890 327 L HN 0.028 nan 8.230 nan 0.000 0.431 328 V N 0.101 120.067 119.914 0.086 0.000 2.332 328 V HA -0.299 3.825 4.120 0.007 0.000 0.248 328 V C 2.433 178.574 176.094 0.078 0.000 1.055 328 V CA 1.628 63.974 62.300 0.076 0.000 1.038 328 V CB -0.458 31.394 31.823 0.047 0.000 0.651 328 V HN 0.356 nan 8.190 nan 0.000 0.450 329 L N -1.376 119.895 121.223 0.080 0.000 2.083 329 L HA -0.229 4.115 4.340 0.007 0.000 0.209 329 L C 2.483 179.405 176.870 0.087 0.000 1.083 329 L CA 2.091 56.972 54.840 0.069 0.000 0.752 329 L CB -0.671 41.429 42.059 0.068 0.000 0.899 329 L HN 0.410 nan 8.230 nan 0.000 0.433 330 Y N 0.977 121.289 120.300 0.020 0.000 2.114 330 Y HA -0.307 4.247 4.550 0.007 0.000 0.284 330 Y C 2.637 178.562 175.900 0.042 0.000 1.143 330 Y CA 2.040 60.153 58.100 0.022 0.000 1.135 330 Y CB -0.134 38.325 38.460 -0.002 0.000 0.980 330 Y HN 0.147 nan 8.280 nan 0.000 0.499 331 E N -0.418 119.844 120.200 0.103 0.000 2.153 331 E HA -0.252 4.103 4.350 0.007 0.000 0.194 331 E C 1.893 178.478 176.600 -0.026 0.000 0.988 331 E CA 1.240 57.661 56.400 0.036 0.000 0.811 331 E CB -0.209 29.553 29.700 0.103 0.000 0.746 331 E HN 0.491 nan 8.360 nan 0.000 0.466 332 N N -0.085 118.608 118.700 -0.012 0.000 2.171 332 N HA -0.082 4.662 4.740 0.007 0.000 0.184 332 N C 1.532 177.014 175.510 -0.046 0.000 1.021 332 N CA 1.326 54.365 53.050 -0.019 0.000 0.854 332 N CB -0.116 38.370 38.487 -0.003 0.000 0.994 332 N HN 0.164 nan 8.380 nan 0.000 0.426 333 A N 0.036 122.823 122.820 -0.056 0.000 1.972 333 A HA -0.071 4.253 4.320 0.007 0.000 0.219 333 A C 2.023 179.571 177.584 -0.060 0.000 1.169 333 A CA 0.933 52.942 52.037 -0.046 0.000 0.635 333 A CB -0.674 18.346 19.000 0.034 0.000 0.810 333 A HN 0.342 nan 8.150 nan 0.000 0.446 334 L N -0.261 120.926 121.223 -0.060 0.000 2.072 334 L HA -0.069 4.275 4.340 0.007 0.000 0.205 334 L C 2.279 179.141 176.870 -0.014 0.000 1.079 334 L CA 1.901 56.739 54.840 -0.003 0.000 0.752 334 L CB -0.540 41.470 42.059 -0.082 0.000 0.906 334 L HN 0.338 nan 8.230 nan 0.000 0.436 335 K N -0.855 119.527 120.400 -0.030 0.000 2.057 335 K HA -0.140 4.184 4.320 0.007 0.000 0.207 335 K C 2.025 178.598 176.600 -0.046 0.000 1.049 335 K CA 1.323 57.598 56.287 -0.021 0.000 0.931 335 K CB -0.308 32.182 32.500 -0.017 0.000 0.714 335 K HN 0.282 nan 8.250 nan 0.000 0.440 336 L N 1.077 122.251 121.223 -0.083 0.000 2.083 336 L HA -0.188 4.156 4.340 0.007 0.000 0.209 336 L C 2.313 179.093 176.870 -0.149 0.000 1.083 336 L CA 1.066 55.841 54.840 -0.110 0.000 0.752 336 L CB -0.411 41.570 42.059 -0.131 0.000 0.899 336 L HN 0.191 nan 8.230 nan 0.000 0.433 337 E N 0.005 120.067 120.200 -0.230 0.000 2.112 337 E HA -0.142 4.212 4.350 0.007 0.000 0.190 337 E C 1.799 178.384 176.600 -0.025 0.000 0.979 337 E CA 0.867 57.099 56.400 -0.281 0.000 0.814 337 E CB -0.192 29.088 29.700 -0.700 0.000 0.762 337 E HN 0.472 nan 8.360 nan 0.000 0.460 338 D N 0.153 120.582 120.400 0.048 0.000 2.097 338 D HA 0.002 4.646 4.640 0.007 0.000 0.197 338 D C 1.269 177.587 176.300 0.031 0.000 0.984 338 D CA 1.509 55.565 54.000 0.094 0.000 0.826 338 D CB -0.009 40.839 40.800 0.079 0.000 0.973 338 D HN 0.233 nan 8.370 nan 0.000 0.460 339 G N 0.000 108.800 108.800 0.000 0.000 5.446 339 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 339 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 339 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925