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 3dmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFGKLREKLK SFVKRVEEEV EKEEEEVEXX XXXXXXLTVE IKEKDVDKAL DATA SEQUENCE DELEIDLLEA DVALEVVDAL REKIKQKLVG KKVRIGTDKG KIIEEAVKEA DATA SEQUENCE VSEILETSRR IDLIEEIRKA EKPYVIMFVG FNGSGKTTTI AKLANWLKNH DATA SEQUENCE GFSVVIAASD TFRAGAIEQL EEHAKRIGVK VIKHSYGADP AAVAYDAIQH DATA SEQUENCE AKARGIDVVL IDTAGRSETN RNLMDEMKKI ARVTKPNLVI FVGDALAGNA DATA SEQUENCE IVEQARQFNE AVKIDGIILT KLDADARGGA ALSISYVIDA PILFVGVGQG DATA SEQUENCE YDDLRPFEKE WFLERIFG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.362 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 1 M CB 0.000 32.283 32.600 -0.528 0.000 1.302 2 F N 0.987 120.858 119.950 -0.130 0.000 3.093 2 F HA -0.226 4.302 4.527 0.002 0.000 0.283 2 F C 1.324 177.041 175.800 -0.139 0.000 0.848 2 F CA 1.461 59.365 58.000 -0.160 0.000 1.059 2 F CB -2.402 36.436 39.000 -0.271 0.000 1.191 2 F HN 0.819 nan 8.300 nan 0.000 0.514 3 G N -0.359 108.457 108.800 0.027 0.000 2.476 3 G HA2 -0.333 3.628 3.960 0.002 0.000 0.218 3 G HA3 -0.333 3.628 3.960 0.002 0.000 0.218 3 G C 1.621 176.520 174.900 -0.002 0.000 1.164 3 G CA 1.337 46.433 45.100 -0.007 0.000 0.768 3 G HN 0.429 nan 8.290 nan 0.000 0.560 4 K N -0.323 120.084 120.400 0.013 0.000 2.026 4 K HA 0.010 4.332 4.320 0.002 0.000 0.208 4 K C 2.339 178.930 176.600 -0.015 0.000 1.048 4 K CA 0.808 57.097 56.287 0.003 0.000 0.929 4 K CB -0.557 31.951 32.500 0.013 0.000 0.713 4 K HN 0.212 nan 8.250 nan 0.000 0.439 5 L N 1.422 122.631 121.223 -0.023 0.000 2.012 5 L HA -0.150 4.191 4.340 0.002 0.000 0.210 5 L C 2.322 179.126 176.870 -0.109 0.000 1.073 5 L CA 1.879 56.672 54.840 -0.079 0.000 0.748 5 L CB -0.737 41.244 42.059 -0.130 0.000 0.891 5 L HN 0.227 nan 8.230 nan 0.000 0.431 6 R N -0.531 119.906 120.500 -0.106 0.000 2.083 6 R HA -0.238 4.104 4.340 0.002 0.000 0.237 6 R C 2.330 178.596 176.300 -0.057 0.000 1.137 6 R CA 1.912 57.937 56.100 -0.125 0.000 0.951 6 R CB -0.369 29.874 30.300 -0.095 0.000 0.851 6 R HN 0.614 nan 8.270 nan 0.000 0.434 7 E N 0.055 120.237 120.200 -0.029 0.000 2.118 7 E HA -0.208 4.144 4.350 0.002 0.000 0.195 7 E C 1.326 177.933 176.600 0.012 0.000 0.992 7 E CA 1.277 57.675 56.400 -0.004 0.000 0.804 7 E CB 0.225 29.923 29.700 -0.003 0.000 0.741 7 E HN 0.195 nan 8.360 nan 0.000 0.458 8 K N 0.206 120.608 120.400 0.003 0.000 2.137 8 K HA 0.004 4.326 4.320 0.002 0.000 0.202 8 K C 2.310 178.947 176.600 0.061 0.000 1.052 8 K CA 0.371 56.673 56.287 0.025 0.000 0.961 8 K CB -0.282 32.218 32.500 0.001 0.000 0.741 8 K HN 0.256 nan 8.250 nan 0.000 0.452 9 L N 1.284 122.524 121.223 0.028 0.000 2.046 9 L HA -0.147 4.195 4.340 0.002 0.000 0.208 9 L C 2.722 179.702 176.870 0.184 0.000 1.077 9 L CA 1.337 56.231 54.840 0.090 0.000 0.747 9 L CB -0.375 41.677 42.059 -0.011 0.000 0.896 9 L HN 0.191 nan 8.230 nan 0.000 0.432 10 K N 0.165 120.631 120.400 0.111 0.000 2.057 10 K HA -0.179 4.142 4.320 0.002 0.000 0.207 10 K C 2.333 178.991 176.600 0.096 0.000 1.049 10 K CA 1.744 58.096 56.287 0.108 0.000 0.931 10 K CB 0.006 32.545 32.500 0.065 0.000 0.714 10 K HN 0.359 nan 8.250 nan 0.000 0.440 11 S N 0.360 116.113 115.700 0.090 0.000 2.382 11 S HA -0.180 4.291 4.470 0.002 0.000 0.228 11 S C 1.864 176.521 174.600 0.095 0.000 1.027 11 S CA 0.963 59.207 58.200 0.073 0.000 0.991 11 S CB -0.714 62.524 63.200 0.063 0.000 0.823 11 S HN 0.442 nan 8.310 nan 0.000 0.469 12 F N 2.985 122.945 119.950 0.017 0.000 2.102 12 F HA -0.056 4.472 4.527 0.002 0.000 0.298 12 F C 2.213 178.028 175.800 0.024 0.000 1.105 12 F CA 1.277 59.288 58.000 0.019 0.000 1.239 12 F CB -0.698 38.315 39.000 0.021 0.000 0.991 12 F HN 0.048 nan 8.300 nan 0.000 0.474 13 V N 1.132 121.030 119.914 -0.027 0.000 2.332 13 V HA -0.330 3.791 4.120 0.002 0.000 0.248 13 V C 2.471 178.463 176.094 -0.170 0.000 1.055 13 V CA 2.189 64.410 62.300 -0.132 0.000 1.038 13 V CB -0.702 31.162 31.823 0.068 0.000 0.651 13 V HN 0.264 nan 8.190 nan 0.000 0.450 14 K N 0.063 120.411 120.400 -0.087 0.000 2.155 14 K HA -0.043 4.279 4.320 0.002 0.000 0.203 14 K C 2.120 178.655 176.600 -0.108 0.000 1.052 14 K CA 1.014 57.257 56.287 -0.073 0.000 0.948 14 K CB -0.524 31.960 32.500 -0.027 0.000 0.728 14 K HN 0.428 nan 8.250 nan 0.000 0.448 15 R N 0.560 120.976 120.500 -0.140 0.000 2.081 15 R HA -0.047 4.294 4.340 0.002 0.000 0.235 15 R C 2.280 178.461 176.300 -0.197 0.000 1.131 15 R CA 1.226 57.242 56.100 -0.140 0.000 0.960 15 R CB -0.482 29.754 30.300 -0.106 0.000 0.856 15 R HN -0.042 nan 8.270 nan 0.000 0.436 16 V N 0.984 120.689 119.914 -0.349 0.000 2.379 16 V HA -0.204 3.917 4.120 0.002 0.000 0.245 16 V C 2.297 178.285 176.094 -0.178 0.000 1.044 16 V CA 1.723 63.839 62.300 -0.307 0.000 1.036 16 V CB -0.517 31.023 31.823 -0.471 0.000 0.664 16 V HN 0.380 nan 8.190 nan 0.000 0.453 17 E N 0.599 120.702 120.200 -0.161 0.000 2.086 17 E HA -0.318 4.034 4.350 0.002 0.000 0.200 17 E C 2.138 178.695 176.600 -0.071 0.000 1.012 17 E CA 2.123 58.465 56.400 -0.096 0.000 0.812 17 E CB -0.127 29.527 29.700 -0.076 0.000 0.743 17 E HN 0.731 nan 8.360 nan 0.000 0.453 18 E N -0.037 120.120 120.200 -0.071 0.000 2.070 18 E HA -0.222 4.129 4.350 0.002 0.000 0.197 18 E C 2.152 178.724 176.600 -0.047 0.000 1.004 18 E CA 1.322 57.691 56.400 -0.051 0.000 0.805 18 E CB -0.064 29.608 29.700 -0.046 0.000 0.744 18 E HN 0.291 nan 8.360 nan 0.000 0.451 19 E N 0.362 120.528 120.200 -0.057 0.000 2.150 19 E HA -0.122 4.229 4.350 0.002 0.000 0.193 19 E C 2.291 178.867 176.600 -0.039 0.000 0.985 19 E CA 0.694 57.067 56.400 -0.045 0.000 0.814 19 E CB -0.096 29.575 29.700 -0.049 0.000 0.752 19 E HN 0.166 nan 8.360 nan 0.000 0.466 20 V N 1.457 121.343 119.914 -0.047 0.000 2.488 20 V HA -0.190 3.931 4.120 0.002 0.000 0.246 20 V C 2.702 178.779 176.094 -0.029 0.000 1.046 20 V CA 2.175 64.453 62.300 -0.037 0.000 1.053 20 V CB -1.012 30.785 31.823 -0.042 0.000 0.679 20 V HN 0.369 nan 8.190 nan 0.000 0.458 21 E N 0.802 120.984 120.200 -0.031 0.000 2.077 21 E HA -0.289 4.063 4.350 0.002 0.000 0.193 21 E C 2.163 178.751 176.600 -0.020 0.000 0.989 21 E CA 1.676 58.062 56.400 -0.024 0.000 0.800 21 E CB -0.581 29.105 29.700 -0.024 0.000 0.746 21 E HN 0.664 nan 8.360 nan 0.000 0.452 22 K N -0.337 120.050 120.400 -0.021 0.000 2.616 22 K HA -0.079 4.243 4.320 0.002 0.000 0.192 22 K C 1.544 178.135 176.600 -0.015 0.000 1.031 22 K CA 1.295 57.572 56.287 -0.017 0.000 1.004 22 K CB -0.031 32.458 32.500 -0.018 0.000 0.810 22 K HN 0.450 nan 8.250 nan 0.000 0.497 23 E N -0.497 119.694 120.200 -0.015 0.000 2.441 23 E HA 0.027 4.378 4.350 0.002 0.000 0.212 23 E C 1.136 177.729 176.600 -0.011 0.000 0.840 23 E CA -0.132 56.260 56.400 -0.012 0.000 1.143 23 E CB 0.436 30.129 29.700 -0.013 0.000 1.153 23 E HN 0.243 nan 8.360 nan 0.000 0.539 24 E N 1.163 121.356 120.200 -0.012 0.000 2.118 24 E HA -0.197 4.154 4.350 0.002 0.000 0.195 24 E C 0.812 177.407 176.600 -0.009 0.000 0.992 24 E CA 1.316 57.709 56.400 -0.011 0.000 0.804 24 E CB 0.075 29.768 29.700 -0.012 0.000 0.741 24 E HN 0.362 nan 8.360 nan 0.000 0.458 25 E N 0.087 120.282 120.200 -0.010 0.000 2.296 25 E HA -0.002 4.349 4.350 0.002 0.000 0.196 25 E C 0.960 177.556 176.600 -0.007 0.000 1.143 25 E CA 0.114 56.509 56.400 -0.008 0.000 1.145 25 E CB 0.423 30.118 29.700 -0.009 0.000 1.215 25 E HN 0.159 nan 8.360 nan 0.000 0.447 26 E N 0.020 120.216 120.200 -0.007 0.000 2.414 26 E HA 0.075 4.426 4.350 0.002 0.000 0.208 26 E C 0.193 176.790 176.600 -0.005 0.000 0.820 26 E CA -0.012 56.385 56.400 -0.006 0.000 1.143 26 E CB 0.867 30.563 29.700 -0.006 0.000 1.150 26 E HN 0.105 nan 8.360 nan 0.000 0.540 27 V N 2.409 122.320 119.914 -0.005 0.000 3.096 27 V HA 0.112 4.233 4.120 0.002 0.000 0.306 27 V C 0.110 176.202 176.094 -0.004 0.000 1.088 27 V CA 0.331 62.628 62.300 -0.004 0.000 1.129 27 V CB 0.751 32.571 31.823 -0.005 0.000 1.014 27 V HN 0.470 nan 8.190 nan 0.000 0.486 38 T N -0.648 113.904 114.554 -0.003 0.000 2.900 38 T HA 0.680 5.032 4.350 0.002 0.000 0.303 38 T C -1.805 172.893 174.700 -0.004 0.000 1.142 38 T CA 0.025 62.123 62.100 -0.003 0.000 1.007 38 T CB 1.784 70.650 68.868 -0.003 0.000 1.156 38 T HN 0.125 nan 8.240 nan 0.000 0.490 39 V N 3.306 123.217 119.914 -0.005 0.000 2.604 39 V HA 0.722 4.843 4.120 0.002 0.000 0.305 39 V C -0.581 175.510 176.094 -0.005 0.000 1.043 39 V CA -0.615 61.681 62.300 -0.006 0.000 0.888 39 V CB 1.633 33.452 31.823 -0.008 0.000 0.995 39 V HN 0.975 nan 8.190 nan 0.000 0.429 40 E N 6.064 126.262 120.200 -0.004 0.000 2.133 40 E HA 0.416 4.768 4.350 0.002 0.000 0.274 40 E C -0.681 175.918 176.600 -0.003 0.000 0.930 40 E CA -0.741 55.658 56.400 -0.002 0.000 0.770 40 E CB 1.308 31.008 29.700 -0.000 0.000 1.104 40 E HN 0.772 nan 8.360 nan 0.000 0.403 41 I N 4.616 125.185 120.570 -0.002 0.000 2.598 41 I HA 0.009 4.181 4.170 0.002 0.000 0.284 41 I C 0.683 176.802 176.117 0.003 0.000 1.140 41 I CA 0.610 61.909 61.300 -0.002 0.000 1.420 41 I CB 0.297 38.297 38.000 -0.001 0.000 1.387 41 I HN 0.317 nan 8.210 nan 0.000 0.553 42 K N 4.443 124.845 120.400 0.002 0.000 2.221 42 K HA 0.186 4.507 4.320 0.002 0.000 0.243 42 K C 0.684 177.291 176.600 0.011 0.000 0.968 42 K CA -0.728 55.563 56.287 0.006 0.000 0.846 42 K CB 1.947 34.449 32.500 0.003 0.000 1.141 42 K HN 0.408 nan 8.250 nan 0.000 0.434 43 E N 2.160 122.369 120.200 0.015 0.000 2.114 43 E HA -0.268 4.083 4.350 0.002 0.000 0.199 43 E C 1.374 177.986 176.600 0.020 0.000 1.008 43 E CA 2.136 58.549 56.400 0.021 0.000 0.810 43 E CB 0.013 29.724 29.700 0.018 0.000 0.739 43 E HN 0.549 nan 8.360 nan 0.000 0.456 44 K N -0.337 120.070 120.400 0.012 0.000 2.442 44 K HA -0.127 4.195 4.320 0.002 0.000 0.198 44 K C 0.962 177.565 176.600 0.006 0.000 1.044 44 K CA 1.582 57.875 56.287 0.010 0.000 0.948 44 K CB 0.097 32.600 32.500 0.005 0.000 0.762 44 K HN 0.078 nan 8.250 nan 0.000 0.472 45 D N 0.944 121.345 120.400 0.003 0.000 2.289 45 D HA -0.066 4.576 4.640 0.002 0.000 0.207 45 D C 1.843 178.135 176.300 -0.013 0.000 0.966 45 D CA 1.265 55.258 54.000 -0.012 0.000 0.868 45 D CB 0.653 41.442 40.800 -0.019 0.000 0.943 45 D HN 0.328 nan 8.370 nan 0.000 0.514 46 V N -2.639 117.288 119.914 0.023 0.000 3.635 46 V HA 0.122 4.244 4.120 0.002 0.000 0.266 46 V C 1.489 177.651 176.094 0.114 0.000 1.316 46 V CA 0.177 62.518 62.300 0.069 0.000 1.060 46 V CB 0.426 32.322 31.823 0.120 0.000 0.820 46 V HN -0.278 nan 8.190 nan 0.000 0.447 47 D N 1.913 122.355 120.400 0.071 0.000 2.088 47 D HA -0.191 4.451 4.640 0.002 0.000 0.191 47 D C 2.003 178.348 176.300 0.074 0.000 0.992 47 D CA 2.396 56.436 54.000 0.066 0.000 0.831 47 D CB -0.179 40.645 40.800 0.040 0.000 0.973 47 D HN 0.538 nan 8.370 nan 0.000 0.447 48 K N 0.337 120.770 120.400 0.056 0.000 2.097 48 K HA -0.109 4.213 4.320 0.002 0.000 0.206 48 K C 1.958 178.608 176.600 0.084 0.000 1.049 48 K CA 1.319 57.638 56.287 0.052 0.000 0.933 48 K CB -0.090 32.428 32.500 0.031 0.000 0.717 48 K HN 0.060 nan 8.250 nan 0.000 0.442 49 A N 1.295 124.182 122.820 0.111 0.000 1.933 49 A HA -0.111 4.210 4.320 0.002 0.000 0.218 49 A C 2.103 179.909 177.584 0.370 0.000 1.175 49 A CA 1.100 53.263 52.037 0.209 0.000 0.628 49 A CB -0.489 18.558 19.000 0.078 0.000 0.814 49 A HN 0.326 nan 8.150 nan 0.000 0.444 50 L N -0.546 120.865 121.223 0.313 0.000 2.017 50 L HA -0.190 4.151 4.340 0.002 0.000 0.208 50 L C 2.132 179.033 176.870 0.051 0.000 1.073 50 L CA 1.548 56.480 54.840 0.152 0.000 0.745 50 L CB -0.621 41.501 42.059 0.105 0.000 0.894 50 L HN 0.325 nan 8.230 nan 0.000 0.432 51 D N -0.020 120.416 120.400 0.060 0.000 2.123 51 D HA -0.206 4.435 4.640 0.002 0.000 0.196 51 D C 2.071 178.389 176.300 0.031 0.000 0.992 51 D CA 1.226 55.245 54.000 0.031 0.000 0.833 51 D CB -0.072 40.747 40.800 0.031 0.000 0.954 51 D HN 0.375 nan 8.370 nan 0.000 0.455 52 E N -0.276 119.958 120.200 0.058 0.000 2.204 52 E HA -0.114 4.237 4.350 0.002 0.000 0.194 52 E C 1.980 178.607 176.600 0.045 0.000 0.989 52 E CA 0.075 56.507 56.400 0.054 0.000 0.824 52 E CB 0.016 29.759 29.700 0.072 0.000 0.756 52 E HN 0.102 nan 8.360 nan 0.000 0.477 53 L N 1.427 122.677 121.223 0.045 0.000 2.093 53 L HA -0.167 4.175 4.340 0.002 0.000 0.208 53 L C 2.239 179.071 176.870 -0.063 0.000 1.085 53 L CA 1.865 56.685 54.840 -0.033 0.000 0.755 53 L CB -0.274 41.660 42.059 -0.209 0.000 0.904 53 L HN 0.051 nan 8.230 nan 0.000 0.435 54 E N -0.125 120.043 120.200 -0.054 0.000 2.038 54 E HA -0.258 4.093 4.350 0.002 0.000 0.195 54 E C 2.189 178.770 176.600 -0.032 0.000 1.000 54 E CA 2.124 58.493 56.400 -0.051 0.000 0.803 54 E CB -0.353 29.323 29.700 -0.039 0.000 0.750 54 E HN 0.595 nan 8.360 nan 0.000 0.448 55 I N 1.524 122.085 120.570 -0.015 0.000 2.118 55 I HA -0.321 3.851 4.170 0.002 0.000 0.241 55 I C 2.096 178.207 176.117 -0.010 0.000 1.070 55 I CA 1.645 62.940 61.300 -0.008 0.000 1.327 55 I CB -0.422 37.579 38.000 0.002 0.000 1.034 55 I HN 0.198 nan 8.210 nan 0.000 0.405 56 D N 0.661 121.056 120.400 -0.008 0.000 2.123 56 D HA -0.144 4.497 4.640 0.002 0.000 0.196 56 D C 2.348 178.635 176.300 -0.022 0.000 0.992 56 D CA 1.288 55.283 54.000 -0.008 0.000 0.833 56 D CB -0.235 40.566 40.800 0.001 0.000 0.954 56 D HN 0.330 nan 8.370 nan 0.000 0.455 57 L N 0.177 121.377 121.223 -0.038 0.000 2.072 57 L HA -0.090 4.251 4.340 0.002 0.000 0.205 57 L C 2.603 179.451 176.870 -0.037 0.000 1.079 57 L CA 0.496 55.306 54.840 -0.050 0.000 0.752 57 L CB -0.362 41.651 42.059 -0.076 0.000 0.906 57 L HN 0.029 nan 8.230 nan 0.000 0.436 58 L N -0.406 120.798 121.223 -0.032 0.000 2.042 58 L HA -0.212 4.130 4.340 0.002 0.000 0.210 58 L C 2.556 179.418 176.870 -0.013 0.000 1.076 58 L CA 1.097 55.924 54.840 -0.022 0.000 0.749 58 L CB -0.520 41.527 42.059 -0.019 0.000 0.893 58 L HN 0.292 nan 8.230 nan 0.000 0.432 59 E N 0.040 120.233 120.200 -0.011 0.000 2.409 59 E HA -0.080 4.272 4.350 0.002 0.000 0.198 59 E C 1.543 178.142 176.600 -0.003 0.000 1.024 59 E CA 0.939 57.337 56.400 -0.005 0.000 0.861 59 E CB 0.076 29.774 29.700 -0.003 0.000 0.788 59 E HN 0.433 nan 8.360 nan 0.000 0.521 60 A N 0.979 123.794 122.820 -0.008 0.000 2.545 60 A HA 0.129 4.450 4.320 0.002 0.000 0.277 60 A C -0.289 177.296 177.584 0.001 0.000 1.301 60 A CA -0.113 51.922 52.037 -0.003 0.000 0.935 60 A CB 0.220 19.212 19.000 -0.013 0.000 1.093 60 A HN -0.028 nan 8.150 nan 0.000 0.519 61 D N -1.466 118.935 120.400 0.001 0.000 3.090 61 D HA -0.129 4.513 4.640 0.002 0.000 0.215 61 D C -0.059 176.241 176.300 -0.001 0.000 1.140 61 D CA 1.068 55.073 54.000 0.008 0.000 0.937 61 D CB -2.167 38.648 40.800 0.026 0.000 1.108 61 D HN 0.278 nan 8.370 nan 0.000 0.420 62 V N 0.611 120.515 119.914 -0.018 0.000 2.508 62 V HA 0.470 4.592 4.120 0.002 0.000 0.281 62 V C 1.350 177.427 176.094 -0.029 0.000 1.041 62 V CA -0.205 62.075 62.300 -0.032 0.000 1.016 62 V CB 1.294 33.083 31.823 -0.057 0.000 0.984 62 V HN 0.372 nan 8.190 nan 0.000 0.478 63 A N 4.428 127.234 122.820 -0.024 0.000 2.520 63 A HA 0.244 4.566 4.320 0.002 0.000 0.235 63 A C 1.096 178.661 177.584 -0.032 0.000 1.065 63 A CA -0.171 51.856 52.037 -0.016 0.000 0.764 63 A CB 0.033 19.034 19.000 0.002 0.000 1.002 63 A HN 0.952 nan 8.150 nan 0.000 0.502 64 L N 1.589 122.799 121.223 -0.022 0.000 2.042 64 L HA -0.171 4.171 4.340 0.002 0.000 0.210 64 L C 2.163 179.012 176.870 -0.035 0.000 1.076 64 L CA 2.735 57.558 54.840 -0.028 0.000 0.749 64 L CB -0.691 41.358 42.059 -0.016 0.000 0.893 64 L HN 0.951 nan 8.230 nan 0.000 0.432 65 E N -0.940 119.255 120.200 -0.009 0.000 2.097 65 E HA -0.221 4.131 4.350 0.002 0.000 0.196 65 E C 1.980 178.524 176.600 -0.093 0.000 1.000 65 E CA 1.913 58.322 56.400 0.015 0.000 0.804 65 E CB -0.027 29.737 29.700 0.107 0.000 0.740 65 E HN 0.461 nan 8.360 nan 0.000 0.454 66 V N 0.202 120.022 119.914 -0.157 0.000 2.488 66 V HA -0.175 3.946 4.120 0.002 0.000 0.246 66 V C 2.358 178.301 176.094 -0.251 0.000 1.046 66 V CA 1.057 63.150 62.300 -0.345 0.000 1.053 66 V CB 0.050 31.727 31.823 -0.243 0.000 0.679 66 V HN 0.187 nan 8.190 nan 0.000 0.458 67 V N 0.333 120.156 119.914 -0.152 0.000 2.407 67 V HA -0.248 3.873 4.120 0.002 0.000 0.248 67 V C 2.235 178.254 176.094 -0.124 0.000 1.055 67 V CA 2.147 64.370 62.300 -0.127 0.000 1.049 67 V CB -0.600 31.170 31.823 -0.088 0.000 0.662 67 V HN 0.559 nan 8.190 nan 0.000 0.455 68 D N 0.199 120.535 120.400 -0.107 0.000 2.137 68 D HA -0.025 4.617 4.640 0.002 0.000 0.202 68 D C 2.249 178.495 176.300 -0.091 0.000 0.970 68 D CA 1.479 55.432 54.000 -0.078 0.000 0.837 68 D CB -0.264 40.511 40.800 -0.042 0.000 0.981 68 D HN 0.416 nan 8.370 nan 0.000 0.475 69 A N 0.734 123.467 122.820 -0.145 0.000 1.933 69 A HA -0.106 4.215 4.320 0.002 0.000 0.218 69 A C 2.362 179.859 177.584 -0.144 0.000 1.175 69 A CA 0.847 52.791 52.037 -0.155 0.000 0.628 69 A CB -0.724 18.071 19.000 -0.341 0.000 0.814 69 A HN 0.186 nan 8.150 nan 0.000 0.444 70 L N -1.220 119.896 121.223 -0.178 0.000 2.056 70 L HA -0.182 4.160 4.340 0.002 0.000 0.207 70 L C 2.883 179.679 176.870 -0.123 0.000 1.078 70 L CA 1.360 56.113 54.840 -0.145 0.000 0.749 70 L CB -0.453 41.507 42.059 -0.165 0.000 0.901 70 L HN 0.364 nan 8.230 nan 0.000 0.433 71 R N -0.129 120.298 120.500 -0.121 0.000 2.094 71 R HA -0.258 4.083 4.340 0.002 0.000 0.239 71 R C 2.256 178.525 176.300 -0.052 0.000 1.137 71 R CA 2.068 58.112 56.100 -0.094 0.000 0.943 71 R CB -0.408 29.849 30.300 -0.072 0.000 0.850 71 R HN 0.397 nan 8.270 nan 0.000 0.433 72 E N 0.954 121.128 120.200 -0.042 0.000 2.058 72 E HA -0.242 4.110 4.350 0.002 0.000 0.194 72 E C 1.756 178.350 176.600 -0.009 0.000 0.997 72 E CA 1.573 57.963 56.400 -0.017 0.000 0.801 72 E CB 0.139 29.833 29.700 -0.010 0.000 0.746 72 E HN 0.243 nan 8.360 nan 0.000 0.450 73 K N 0.177 120.566 120.400 -0.018 0.000 2.025 73 K HA -0.109 4.213 4.320 0.002 0.000 0.207 73 K C 2.279 178.883 176.600 0.006 0.000 1.049 73 K CA 1.508 57.793 56.287 -0.004 0.000 0.933 73 K CB -0.177 32.318 32.500 -0.009 0.000 0.714 73 K HN 0.198 nan 8.250 nan 0.000 0.438 74 I N 1.345 121.912 120.570 -0.005 0.000 2.163 74 I HA -0.334 3.838 4.170 0.002 0.000 0.243 74 I C 2.558 178.709 176.117 0.057 0.000 1.085 74 I CA 1.346 62.663 61.300 0.028 0.000 1.347 74 I CB -0.210 37.781 38.000 -0.016 0.000 1.044 74 I HN 0.174 nan 8.210 nan 0.000 0.408 75 K N 0.736 121.159 120.400 0.038 0.000 2.057 75 K HA -0.281 4.041 4.320 0.002 0.000 0.207 75 K C 2.186 178.807 176.600 0.036 0.000 1.049 75 K CA 2.011 58.325 56.287 0.046 0.000 0.931 75 K CB -0.039 32.479 32.500 0.030 0.000 0.714 75 K HN 0.346 nan 8.250 nan 0.000 0.440 76 Q N 0.613 120.428 119.800 0.025 0.000 2.230 76 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 76 Q C 1.341 177.355 176.000 0.024 0.000 0.963 76 Q CA 1.532 57.348 55.803 0.022 0.000 0.866 76 Q CB 0.096 28.845 28.738 0.017 0.000 0.931 76 Q HN 0.145 nan 8.270 nan 0.000 0.452 77 K N -0.133 120.284 120.400 0.028 0.000 2.167 77 K HA 0.089 4.410 4.320 0.002 0.000 0.203 77 K C 1.810 178.429 176.600 0.031 0.000 1.052 77 K CA 1.104 57.407 56.287 0.028 0.000 0.956 77 K CB 0.143 32.661 32.500 0.029 0.000 0.735 77 K HN 0.235 nan 8.250 nan 0.000 0.451 78 L N 0.375 121.624 121.223 0.043 0.000 2.269 78 L HA 0.072 4.413 4.340 0.002 0.000 0.200 78 L C 0.592 177.480 176.870 0.031 0.000 1.069 78 L CA -0.022 54.844 54.840 0.043 0.000 0.804 78 L CB 0.214 42.316 42.059 0.071 0.000 0.987 78 L HN -0.139 nan 8.230 nan 0.000 0.468 79 V N 1.454 121.388 119.914 0.034 0.000 2.529 79 V HA 0.219 4.340 4.120 0.002 0.000 0.292 79 V C 1.255 177.359 176.094 0.017 0.000 1.028 79 V CA 1.167 63.482 62.300 0.025 0.000 1.074 79 V CB 0.206 32.045 31.823 0.027 0.000 0.958 79 V HN 0.687 nan 8.190 nan 0.000 0.481 80 G N 4.171 112.978 108.800 0.013 0.000 2.199 80 G HA2 -0.292 3.669 3.960 0.002 0.000 0.254 80 G HA3 -0.292 3.669 3.960 0.002 0.000 0.254 80 G C 0.354 175.259 174.900 0.008 0.000 0.982 80 G CA 0.348 45.453 45.100 0.009 0.000 0.632 80 G HN 0.902 nan 8.290 nan 0.000 0.529 81 K N 1.429 121.834 120.400 0.009 0.000 2.416 81 K HA 0.469 4.791 4.320 0.002 0.000 0.283 81 K C 0.235 176.836 176.600 0.003 0.000 1.037 81 K CA 0.215 56.506 56.287 0.007 0.000 0.995 81 K CB 0.245 32.750 32.500 0.009 0.000 0.938 81 K HN 0.273 nan 8.250 nan 0.000 0.475 82 K N 3.473 123.874 120.400 0.002 0.000 2.185 82 K HA 0.351 4.673 4.320 0.002 0.000 0.269 82 K C -0.993 175.605 176.600 -0.002 0.000 0.987 82 K CA -0.938 55.349 56.287 -0.000 0.000 0.865 82 K CB 1.633 34.133 32.500 -0.000 0.000 1.090 82 K HN 0.515 nan 8.250 nan 0.000 0.450 83 V N 0.007 119.919 119.914 -0.004 0.000 2.735 83 V HA 0.526 4.647 4.120 0.002 0.000 0.310 83 V C -0.248 175.843 176.094 -0.006 0.000 1.061 83 V CA -1.238 61.059 62.300 -0.005 0.000 0.913 83 V CB 1.711 33.529 31.823 -0.008 0.000 1.005 83 V HN 0.657 nan 8.190 nan 0.000 0.428 84 R N 3.824 124.320 120.500 -0.006 0.000 2.623 84 R HA 0.299 4.641 4.340 0.002 0.000 0.271 84 R C 0.348 176.644 176.300 -0.006 0.000 1.043 84 R CA -0.273 55.824 56.100 -0.005 0.000 1.083 84 R CB 0.777 31.075 30.300 -0.005 0.000 0.974 84 R HN 0.920 nan 8.270 nan 0.000 0.436 85 I N -0.674 119.893 120.570 -0.006 0.000 2.836 85 I HA 0.129 4.300 4.170 0.002 0.000 0.285 85 I C 1.043 177.156 176.117 -0.007 0.000 1.174 85 I CA 0.855 62.151 61.300 -0.007 0.000 1.405 85 I CB 0.214 38.210 38.000 -0.006 0.000 1.385 85 I HN 0.873 nan 8.210 nan 0.000 0.594 86 G N 3.793 112.589 108.800 -0.007 0.000 2.241 86 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 86 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 86 G C 0.423 175.318 174.900 -0.008 0.000 0.998 86 G CA 0.450 45.545 45.100 -0.007 0.000 0.621 86 G HN 1.263 nan 8.290 nan 0.000 0.519 87 T N -0.933 113.616 114.554 -0.008 0.000 2.828 87 T HA 0.466 4.818 4.350 0.002 0.000 0.290 87 T C -0.113 174.581 174.700 -0.011 0.000 1.019 87 T CA 0.332 62.427 62.100 -0.009 0.000 1.031 87 T CB 1.843 70.706 68.868 -0.009 0.000 1.001 87 T HN 0.172 nan 8.240 nan 0.000 0.531 88 D N 0.981 121.375 120.400 -0.011 0.000 2.365 88 D HA 0.172 4.813 4.640 0.002 0.000 0.237 88 D C 0.897 177.187 176.300 -0.016 0.000 1.190 88 D CA -0.558 53.434 54.000 -0.013 0.000 0.867 88 D CB 0.836 41.629 40.800 -0.011 0.000 1.050 88 D HN 0.372 nan 8.370 nan 0.000 0.491 89 K N 2.783 123.171 120.400 -0.019 0.000 2.026 89 K HA -0.061 4.260 4.320 0.002 0.000 0.208 89 K C 1.968 178.551 176.600 -0.028 0.000 1.048 89 K CA 1.063 57.335 56.287 -0.025 0.000 0.929 89 K CB -0.897 31.584 32.500 -0.031 0.000 0.713 89 K HN 0.544 nan 8.250 nan 0.000 0.439 90 G N 1.998 110.781 108.800 -0.027 0.000 2.505 90 G HA2 -0.304 3.657 3.960 0.002 0.000 0.220 90 G HA3 -0.304 3.657 3.960 0.002 0.000 0.220 90 G C 1.621 176.512 174.900 -0.015 0.000 1.145 90 G CA 1.071 46.156 45.100 -0.024 0.000 0.761 90 G HN 0.342 nan 8.290 nan 0.000 0.571 91 K N -0.436 119.955 120.400 -0.015 0.000 2.116 91 K HA 0.177 4.499 4.320 0.002 0.000 0.203 91 K C 2.459 179.044 176.600 -0.024 0.000 1.052 91 K CA 0.447 56.723 56.287 -0.018 0.000 0.952 91 K CB -0.105 32.385 32.500 -0.017 0.000 0.729 91 K HN 0.326 nan 8.250 nan 0.000 0.446 92 I N 1.055 121.613 120.570 -0.020 0.000 2.252 92 I HA -0.270 3.901 4.170 0.002 0.000 0.245 92 I C 2.097 178.207 176.117 -0.012 0.000 1.102 92 I CA 1.226 62.515 61.300 -0.018 0.000 1.385 92 I CB -0.190 37.801 38.000 -0.015 0.000 1.064 92 I HN 0.090 nan 8.210 nan 0.000 0.414 93 I N 0.464 121.028 120.570 -0.010 0.000 2.179 93 I HA -0.306 3.866 4.170 0.002 0.000 0.242 93 I C 2.624 178.766 176.117 0.041 0.000 1.088 93 I CA 1.597 62.903 61.300 0.009 0.000 1.357 93 I CB -0.507 37.473 38.000 -0.034 0.000 1.051 93 I HN 0.304 nan 8.210 nan 0.000 0.409 94 E N 1.143 121.355 120.200 0.021 0.000 2.160 94 E HA -0.312 4.039 4.350 0.002 0.000 0.195 94 E C 2.011 178.554 176.600 -0.095 0.000 0.991 94 E CA 1.574 57.982 56.400 0.014 0.000 0.810 94 E CB 0.068 29.772 29.700 0.008 0.000 0.742 94 E HN 0.424 nan 8.360 nan 0.000 0.466 95 E N 0.710 120.858 120.200 -0.087 0.000 2.072 95 E HA -0.141 4.210 4.350 0.002 0.000 0.191 95 E C 1.772 178.321 176.600 -0.085 0.000 0.985 95 E CA 1.546 57.875 56.400 -0.118 0.000 0.801 95 E CB -0.412 29.243 29.700 -0.074 0.000 0.750 95 E HN 0.319 nan 8.360 nan 0.000 0.452 96 A N 0.489 123.294 122.820 -0.025 0.000 1.859 96 A HA -0.197 4.124 4.320 0.002 0.000 0.217 96 A C 2.567 180.164 177.584 0.021 0.000 1.198 96 A CA 2.078 54.121 52.037 0.010 0.000 0.629 96 A CB -1.130 17.898 19.000 0.047 0.000 0.830 96 A HN 0.212 nan 8.150 nan 0.000 0.446 97 V N 0.277 120.229 119.914 0.063 0.000 2.332 97 V HA -0.306 3.816 4.120 0.002 0.000 0.248 97 V C 2.573 178.713 176.094 0.077 0.000 1.055 97 V CA 2.517 64.887 62.300 0.116 0.000 1.038 97 V CB -0.697 31.276 31.823 0.250 0.000 0.651 97 V HN 0.694 nan 8.190 nan 0.000 0.450 98 K N -0.181 120.116 120.400 -0.173 0.000 2.097 98 K HA -0.215 4.107 4.320 0.002 0.000 0.206 98 K C 2.140 178.684 176.600 -0.093 0.000 1.049 98 K CA 1.729 57.775 56.287 -0.402 0.000 0.933 98 K CB -0.097 31.914 32.500 -0.814 0.000 0.717 98 K HN 0.578 nan 8.250 nan 0.000 0.442 99 E N -0.097 120.065 120.200 -0.064 0.000 2.077 99 E HA -0.185 4.167 4.350 0.002 0.000 0.193 99 E C 1.977 178.592 176.600 0.025 0.000 0.989 99 E CA 0.992 57.385 56.400 -0.012 0.000 0.800 99 E CB -0.103 29.590 29.700 -0.011 0.000 0.746 99 E HN 0.413 nan 8.360 nan 0.000 0.452 100 A N 0.970 123.809 122.820 0.030 0.000 1.883 100 A HA -0.173 4.149 4.320 0.002 0.000 0.217 100 A C 2.514 180.126 177.584 0.047 0.000 1.186 100 A CA 1.377 53.432 52.037 0.030 0.000 0.624 100 A CB -0.798 18.210 19.000 0.013 0.000 0.822 100 A HN 0.125 nan 8.150 nan 0.000 0.444 101 V N -0.219 119.756 119.914 0.102 0.000 2.343 101 V HA -0.225 3.896 4.120 0.002 0.000 0.247 101 V C 2.864 179.038 176.094 0.133 0.000 1.051 101 V CA 2.373 64.755 62.300 0.136 0.000 1.036 101 V CB -0.765 31.231 31.823 0.288 0.000 0.654 101 V HN 0.712 nan 8.190 nan 0.000 0.451 102 S N -0.375 115.405 115.700 0.133 0.000 2.382 102 S HA -0.254 4.218 4.470 0.002 0.000 0.228 102 S C 1.918 176.574 174.600 0.093 0.000 1.027 102 S CA 2.022 60.293 58.200 0.118 0.000 0.991 102 S CB -0.275 62.978 63.200 0.088 0.000 0.823 102 S HN 0.740 nan 8.310 nan 0.000 0.469 103 E N 0.319 120.564 120.200 0.074 0.000 2.150 103 E HA -0.061 4.290 4.350 0.002 0.000 0.193 103 E C 1.982 178.644 176.600 0.103 0.000 0.985 103 E CA 0.996 57.441 56.400 0.076 0.000 0.814 103 E CB -0.130 29.607 29.700 0.061 0.000 0.752 103 E HN 0.440 nan 8.360 nan 0.000 0.466 104 I N 0.877 121.497 120.570 0.084 0.000 2.286 104 I HA -0.230 3.941 4.170 0.002 0.000 0.248 104 I C 2.093 178.297 176.117 0.144 0.000 1.115 104 I CA 1.400 62.758 61.300 0.096 0.000 1.392 104 I CB -0.729 37.247 38.000 -0.041 0.000 1.065 104 I HN 0.187 nan 8.210 nan 0.000 0.418 105 L N 0.703 121.982 121.223 0.093 0.000 2.552 105 L HA -0.037 4.304 4.340 0.002 0.000 0.227 105 L C 1.200 178.110 176.870 0.066 0.000 1.146 105 L CA 0.156 55.033 54.840 0.061 0.000 0.858 105 L CB -0.812 41.292 42.059 0.075 0.000 0.969 105 L HN 0.242 nan 8.230 nan 0.000 0.451 106 E N 1.211 121.460 120.200 0.082 0.000 2.180 106 E HA 0.371 4.723 4.350 0.002 0.000 0.283 106 E C 0.332 176.951 176.600 0.031 0.000 1.061 106 E CA -0.143 56.293 56.400 0.060 0.000 0.861 106 E CB 0.071 29.808 29.700 0.060 0.000 1.056 106 E HN 0.286 nan 8.360 nan 0.000 0.407 107 T N -1.427 113.130 114.554 0.004 0.000 2.934 107 T HA 0.391 4.743 4.350 0.002 0.000 0.283 107 T C 1.282 175.964 174.700 -0.030 0.000 1.005 107 T CA 0.059 62.139 62.100 -0.032 0.000 1.041 107 T CB 1.443 70.283 68.868 -0.046 0.000 1.042 107 T HN 0.775 nan 8.240 nan 0.000 0.505 108 S N -0.428 115.241 115.700 -0.051 0.000 2.641 108 S HA 0.261 4.732 4.470 0.002 0.000 0.239 108 S C 0.825 175.409 174.600 -0.026 0.000 0.972 108 S CA 0.130 58.305 58.200 -0.041 0.000 0.954 108 S CB -1.037 62.129 63.200 -0.056 0.000 0.767 108 S HN 1.448 nan 8.310 nan 0.000 0.539 109 R N 0.621 121.108 120.500 -0.021 0.000 3.325 109 R HA 0.484 4.826 4.340 0.002 0.000 0.296 109 R C -0.690 175.605 176.300 -0.008 0.000 1.157 109 R CA -0.551 55.542 56.100 -0.011 0.000 1.156 109 R CB -0.557 29.736 30.300 -0.013 0.000 1.293 109 R HN 0.458 nan 8.270 nan 0.000 0.405 110 R N 1.120 121.621 120.500 0.003 0.000 2.738 110 R HA 0.633 4.974 4.340 0.002 0.000 0.268 110 R C -0.223 176.081 176.300 0.006 0.000 1.062 110 R CA -0.002 56.103 56.100 0.008 0.000 1.158 110 R CB 0.543 30.855 30.300 0.020 0.000 1.046 110 R HN 0.649 nan 8.270 nan 0.000 0.493 111 I N 1.789 122.361 120.570 0.003 0.000 2.512 111 I HA 0.095 4.267 4.170 0.002 0.000 0.287 111 I C -1.114 175.006 176.117 0.006 0.000 1.069 111 I CA -0.719 60.585 61.300 0.006 0.000 1.056 111 I CB 2.019 40.023 38.000 0.006 0.000 1.229 111 I HN 0.524 nan 8.210 nan 0.000 0.429 112 D N 6.180 126.590 120.400 0.017 0.000 2.428 112 D HA 0.144 4.786 4.640 0.002 0.000 0.221 112 D C 0.661 176.978 176.300 0.029 0.000 1.123 112 D CA -0.428 53.590 54.000 0.030 0.000 0.869 112 D CB 1.263 42.086 40.800 0.037 0.000 1.032 112 D HN 0.352 nan 8.370 nan 0.000 0.506 113 L N 5.334 126.588 121.223 0.052 0.000 1.989 113 L HA -0.131 4.210 4.340 0.002 0.000 0.211 113 L C 1.911 178.765 176.870 -0.026 0.000 1.071 113 L CA 1.757 56.620 54.840 0.038 0.000 0.749 113 L CB -0.577 41.576 42.059 0.157 0.000 0.890 113 L HN 0.589 nan 8.230 nan 0.000 0.431 114 I N -0.624 120.020 120.570 0.122 0.000 2.163 114 I HA -0.297 3.875 4.170 0.002 0.000 0.243 114 I C 2.491 178.654 176.117 0.077 0.000 1.085 114 I CA 1.572 62.968 61.300 0.161 0.000 1.347 114 I CB -0.436 37.712 38.000 0.246 0.000 1.044 114 I HN 0.354 nan 8.210 nan 0.000 0.408 115 E N 1.191 121.420 120.200 0.049 0.000 2.077 115 E HA -0.228 4.124 4.350 0.002 0.000 0.193 115 E C 2.048 178.623 176.600 -0.043 0.000 0.989 115 E CA 1.404 57.819 56.400 0.025 0.000 0.800 115 E CB -0.075 29.642 29.700 0.029 0.000 0.746 115 E HN 0.293 nan 8.360 nan 0.000 0.452 116 E N 0.032 120.164 120.200 -0.113 0.000 2.110 116 E HA -0.136 4.215 4.350 0.002 0.000 0.193 116 E C 2.305 178.649 176.600 -0.426 0.000 0.988 116 E CA 0.940 57.227 56.400 -0.187 0.000 0.804 116 E CB -0.218 29.390 29.700 -0.152 0.000 0.745 116 E HN 0.426 nan 8.360 nan 0.000 0.458 117 I N 0.544 120.714 120.570 -0.666 0.000 2.163 117 I HA -0.272 3.899 4.170 0.002 0.000 0.240 117 I C 2.611 178.571 176.117 -0.262 0.000 1.081 117 I CA 1.074 61.907 61.300 -0.778 0.000 1.353 117 I CB -0.281 37.071 38.000 -1.080 0.000 1.054 117 I HN -0.002 nan 8.210 nan 0.000 0.407 118 R N 1.505 121.984 120.500 -0.036 0.000 2.096 118 R HA -0.210 4.132 4.340 0.002 0.000 0.240 118 R C 2.142 178.474 176.300 0.053 0.000 1.139 118 R CA 1.940 58.113 56.100 0.122 0.000 0.952 118 R CB -0.446 29.953 30.300 0.165 0.000 0.854 118 R HN 0.472 nan 8.270 nan 0.000 0.436 119 K N 0.227 120.638 120.400 0.020 0.000 2.555 119 K HA 0.168 4.489 4.320 0.002 0.000 0.193 119 K C 0.168 176.791 176.600 0.038 0.000 1.032 119 K CA 0.588 56.892 56.287 0.028 0.000 1.004 119 K CB 0.418 32.932 32.500 0.023 0.000 0.804 119 K HN 0.029 nan 8.250 nan 0.000 0.496 120 A N 1.993 124.837 122.820 0.040 0.000 2.325 120 A HA 0.189 4.511 4.320 0.002 0.000 0.333 120 A C -0.855 176.778 177.584 0.082 0.000 1.155 120 A CA -0.770 51.321 52.037 0.090 0.000 0.814 120 A CB 0.746 19.873 19.000 0.211 0.000 1.206 120 A HN 0.397 nan 8.150 nan 0.000 0.482 121 E N 2.359 122.603 120.200 0.073 0.000 2.328 121 E HA 0.084 4.435 4.350 0.002 0.000 0.265 121 E C -0.403 176.233 176.600 0.061 0.000 1.057 121 E CA -0.423 56.010 56.400 0.055 0.000 0.916 121 E CB 0.438 30.161 29.700 0.038 0.000 0.993 121 E HN 0.365 nan 8.360 nan 0.000 0.446 122 K N 4.959 125.392 120.400 0.055 0.000 2.355 122 K HA 0.223 4.544 4.320 0.002 0.000 0.270 122 K C -2.213 174.404 176.600 0.028 0.000 1.003 122 K CA -1.593 54.726 56.287 0.054 0.000 0.957 122 K CB 0.201 32.732 32.500 0.052 0.000 0.939 122 K HN 0.476 nan 8.250 nan 0.000 0.482 123 P HA 0.176 nan 4.420 nan 0.000 0.286 123 P C -1.024 176.314 177.300 0.063 0.000 1.261 123 P CA -0.579 62.546 63.100 0.041 0.000 0.821 123 P CB 0.361 32.072 31.700 0.018 0.000 1.013 124 Y N 2.252 122.518 120.300 -0.057 0.000 2.436 124 Y HA 0.289 4.841 4.550 0.003 0.000 0.336 124 Y C -0.439 175.427 175.900 -0.057 0.000 1.049 124 Y CA 0.102 58.160 58.100 -0.070 0.000 1.294 124 Y CB 0.402 38.790 38.460 -0.120 0.000 1.179 124 Y HN 0.039 nan 8.280 nan 0.000 0.520 125 V N 8.788 128.520 119.914 -0.303 0.000 2.347 125 V HA 0.316 4.438 4.120 0.002 0.000 0.280 125 V C -0.093 175.830 176.094 -0.285 0.000 1.021 125 V CA -0.760 61.421 62.300 -0.198 0.000 0.847 125 V CB 0.978 32.715 31.823 -0.142 0.000 0.990 125 V HN 0.597 nan 8.190 nan 0.000 0.444 126 I N 5.755 126.240 120.570 -0.142 0.000 2.354 126 I HA 0.499 4.671 4.170 0.002 0.000 0.292 126 I C -0.109 175.919 176.117 -0.148 0.000 0.989 126 I CA -0.286 60.896 61.300 -0.196 0.000 1.188 126 I CB 1.615 39.523 38.000 -0.153 0.000 1.342 126 I HN 0.581 nan 8.210 nan 0.000 0.457 127 M N 7.078 126.534 119.600 -0.240 0.000 2.205 127 M HA 0.523 5.005 4.480 0.002 0.000 0.344 127 M C -1.685 174.455 176.300 -0.266 0.000 1.085 127 M CA -0.260 54.965 55.300 -0.124 0.000 1.001 127 M CB 1.034 33.576 32.600 -0.096 0.000 1.626 127 M HN 0.336 nan 8.290 nan 0.000 0.442 128 F N 4.708 124.589 119.950 -0.114 0.000 2.404 128 F HA 0.619 5.147 4.527 0.002 0.000 0.339 128 F C 0.091 175.754 175.800 -0.227 0.000 1.105 128 F CA -0.704 57.199 58.000 -0.161 0.000 1.087 128 F CB 1.545 40.451 39.000 -0.157 0.000 1.143 128 F HN 0.433 nan 8.300 nan 0.000 0.491 129 V N 0.236 120.031 119.914 -0.199 0.000 2.914 129 V HA 1.090 5.212 4.120 0.002 0.000 0.314 129 V C -0.343 175.271 176.094 -0.801 0.000 1.084 129 V CA -0.698 61.278 62.300 -0.540 0.000 0.963 129 V CB 1.252 32.655 31.823 -0.701 0.000 1.025 129 V HN 1.133 nan 8.190 nan 0.000 0.432 130 G N 1.172 109.341 108.800 -1.050 0.000 2.347 130 G HA2 0.413 4.375 3.960 0.002 0.000 0.303 130 G HA3 0.413 4.375 3.960 0.002 0.000 0.303 130 G C -1.559 173.247 174.900 -0.157 0.000 1.481 130 G CA -0.895 43.814 45.100 -0.652 0.000 0.914 130 G HN 0.773 nan 8.290 nan 0.000 0.638 131 F N 0.959 121.059 119.950 0.250 0.000 2.380 131 F HA 0.409 4.937 4.527 0.002 0.000 0.325 131 F C 1.287 177.138 175.800 0.085 0.000 1.136 131 F CA -0.617 57.512 58.000 0.214 0.000 1.171 131 F CB 0.839 39.972 39.000 0.221 0.000 1.230 131 F HN 0.277 nan 8.300 nan 0.000 0.554 132 N N 0.871 119.738 118.700 0.279 0.000 2.374 132 N HA 0.187 4.929 4.740 0.002 0.000 0.241 132 N C 1.078 176.664 175.510 0.126 0.000 1.262 132 N CA 1.203 54.343 53.050 0.149 0.000 0.880 132 N CB 0.508 39.070 38.487 0.125 0.000 1.105 132 N HN 0.866 nan 8.380 nan 0.000 0.438 133 G N -0.438 108.406 108.800 0.074 0.000 2.179 133 G HA2 -0.335 3.627 3.960 0.002 0.000 0.260 133 G HA3 -0.335 3.627 3.960 0.002 0.000 0.260 133 G C 0.819 175.750 174.900 0.051 0.000 0.977 133 G CA 0.759 45.894 45.100 0.058 0.000 0.641 133 G HN 0.704 nan 8.290 nan 0.000 0.533 134 S N -0.304 115.423 115.700 0.045 0.000 2.558 134 S HA 0.421 4.893 4.470 0.002 0.000 0.217 134 S C 2.096 176.680 174.600 -0.025 0.000 0.975 134 S CA 1.287 59.493 58.200 0.010 0.000 0.912 134 S CB 0.273 63.453 63.200 -0.033 0.000 0.776 134 S HN 2.351 nan 8.310 nan 0.000 0.526 135 G N 1.816 110.603 108.800 -0.021 0.000 2.132 135 G HA2 -0.310 3.652 3.960 0.002 0.000 0.234 135 G HA3 -0.310 3.652 3.960 0.002 0.000 0.234 135 G C 0.619 175.478 174.900 -0.069 0.000 0.989 135 G CA 0.457 45.538 45.100 -0.031 0.000 0.676 135 G HN 0.538 nan 8.290 nan 0.000 0.522 136 K N -0.212 120.133 120.400 -0.092 0.000 2.032 136 K HA -0.133 4.188 4.320 0.002 0.000 0.209 136 K C 2.519 179.006 176.600 -0.188 0.000 1.048 136 K CA 2.177 58.374 56.287 -0.150 0.000 0.927 136 K CB -0.342 32.072 32.500 -0.143 0.000 0.712 136 K HN 0.384 nan 8.250 nan 0.000 0.441 137 T N 0.239 114.720 114.554 -0.122 0.000 2.737 137 T HA -0.102 4.249 4.350 0.002 0.000 0.265 137 T C 1.849 176.507 174.700 -0.070 0.000 1.038 137 T CA 1.868 63.900 62.100 -0.113 0.000 1.144 137 T CB -0.434 68.392 68.868 -0.070 0.000 0.866 137 T HN 0.342 nan 8.240 nan 0.000 0.434 138 T N 1.866 116.409 114.554 -0.017 0.000 2.746 138 T HA -0.107 4.245 4.350 0.002 0.000 0.267 138 T C 2.289 176.981 174.700 -0.013 0.000 1.039 138 T CA 1.575 63.702 62.100 0.045 0.000 1.142 138 T CB -0.696 68.187 68.868 0.026 0.000 0.866 138 T HN 0.387 nan 8.240 nan 0.000 0.444 139 T N 2.005 116.508 114.554 -0.086 0.000 2.759 139 T HA 0.016 4.367 4.350 0.002 0.000 0.269 139 T C 1.928 176.505 174.700 -0.206 0.000 1.042 139 T CA 0.867 62.892 62.100 -0.125 0.000 1.140 139 T CB -0.380 68.407 68.868 -0.135 0.000 0.864 139 T HN 0.335 nan 8.240 nan 0.000 0.455 140 I N 1.075 121.445 120.570 -0.333 0.000 2.315 140 I HA -0.142 4.029 4.170 0.002 0.000 0.248 140 I C 2.836 178.851 176.117 -0.170 0.000 1.117 140 I CA 0.920 61.950 61.300 -0.450 0.000 1.404 140 I CB -0.399 37.231 38.000 -0.617 0.000 1.071 140 I HN 0.187 nan 8.210 nan 0.000 0.419 141 A N 0.970 123.765 122.820 -0.041 0.000 1.877 141 A HA -0.224 4.097 4.320 0.002 0.000 0.216 141 A C 2.314 179.959 177.584 0.103 0.000 1.186 141 A CA 1.641 53.732 52.037 0.090 0.000 0.620 141 A CB -0.444 18.721 19.000 0.275 0.000 0.822 141 A HN 0.308 nan 8.150 nan 0.000 0.443 142 K N -0.932 119.558 120.400 0.148 0.000 2.057 142 K HA -0.106 4.216 4.320 0.002 0.000 0.207 142 K C 1.897 178.514 176.600 0.029 0.000 1.049 142 K CA 1.355 57.751 56.287 0.182 0.000 0.931 142 K CB -0.379 32.212 32.500 0.152 0.000 0.714 142 K HN 0.380 nan 8.250 nan 0.000 0.440 143 L N 1.136 122.312 121.223 -0.079 0.000 2.093 143 L HA -0.091 4.250 4.340 0.002 0.000 0.208 143 L C 2.194 179.093 176.870 0.047 0.000 1.085 143 L CA 1.526 56.290 54.840 -0.126 0.000 0.755 143 L CB -0.544 41.410 42.059 -0.175 0.000 0.904 143 L HN 0.112 nan 8.230 nan 0.000 0.435 144 A N -0.396 122.438 122.820 0.024 0.000 1.902 144 A HA -0.269 4.053 4.320 0.002 0.000 0.217 144 A C 2.192 179.803 177.584 0.044 0.000 1.181 144 A CA 1.821 53.886 52.037 0.046 0.000 0.623 144 A CB -0.967 18.039 19.000 0.010 0.000 0.818 144 A HN 0.593 nan 8.150 nan 0.000 0.443 145 N N -1.347 117.334 118.700 -0.033 0.000 2.069 145 N HA -0.224 4.517 4.740 0.002 0.000 0.191 145 N C 1.456 177.010 175.510 0.073 0.000 1.031 145 N CA 2.003 54.992 53.050 -0.101 0.000 0.852 145 N CB -0.505 37.749 38.487 -0.388 0.000 1.018 145 N HN 0.635 nan 8.380 nan 0.000 0.423 146 W N 0.896 122.178 121.300 -0.030 0.000 2.335 146 W HA -0.072 4.589 4.660 0.002 0.000 0.311 146 W C 1.945 178.549 176.519 0.141 0.000 1.213 146 W CA 1.400 58.788 57.345 0.070 0.000 1.274 146 W CB -0.411 29.049 29.460 0.001 0.000 1.148 146 W HN 0.108 nan 8.180 nan 0.000 0.498 147 L N 0.348 121.785 121.223 0.356 0.000 2.046 147 L HA -0.229 4.112 4.340 0.002 0.000 0.208 147 L C 2.588 179.587 176.870 0.216 0.000 1.077 147 L CA 1.513 56.531 54.840 0.296 0.000 0.747 147 L CB -0.866 41.370 42.059 0.294 0.000 0.896 147 L HN -0.100 nan 8.230 nan 0.000 0.432 148 K N -0.055 120.425 120.400 0.133 0.000 2.057 148 K HA -0.141 4.180 4.320 0.002 0.000 0.207 148 K C 1.777 178.375 176.600 -0.003 0.000 1.049 148 K CA 1.267 57.591 56.287 0.062 0.000 0.931 148 K CB -0.235 32.276 32.500 0.020 0.000 0.714 148 K HN 0.293 nan 8.250 nan 0.000 0.440 149 N N 0.671 119.363 118.700 -0.014 0.000 2.443 149 N HA -0.107 4.635 4.740 0.002 0.000 0.184 149 N C 0.748 176.109 175.510 -0.247 0.000 1.037 149 N CA 1.077 54.060 53.050 -0.111 0.000 0.896 149 N CB -0.125 38.294 38.487 -0.114 0.000 0.959 149 N HN 0.322 nan 8.380 nan 0.000 0.442 150 H N -1.212 117.674 119.070 -0.306 0.000 2.505 150 H HA 0.370 4.927 4.556 0.002 0.000 0.289 150 H C 1.082 176.156 175.328 -0.424 0.000 1.052 150 H CA 0.125 55.960 56.048 -0.355 0.000 1.156 150 H CB 0.032 29.546 29.762 -0.414 0.000 1.507 150 H HN 0.149 nan 8.280 nan 0.000 0.548 151 G N 0.157 108.820 108.800 -0.229 0.000 2.171 151 G HA2 -0.266 3.695 3.960 0.002 0.000 0.238 151 G HA3 -0.266 3.695 3.960 0.002 0.000 0.238 151 G C -0.423 174.255 174.900 -0.371 0.000 1.039 151 G CA -0.340 44.587 45.100 -0.289 0.000 0.759 151 G HN 0.198 nan 8.290 nan 0.000 0.501 152 F N 1.508 121.454 119.950 -0.007 0.000 2.450 152 F HA 0.658 5.186 4.527 0.002 0.000 0.332 152 F C 1.108 176.913 175.800 0.009 0.000 1.093 152 F CA -0.585 57.418 58.000 0.005 0.000 1.003 152 F CB 1.842 40.853 39.000 0.018 0.000 1.151 152 F HN 0.256 nan 8.300 nan 0.000 0.474 153 S N 1.475 117.309 115.700 0.224 0.000 2.565 153 S HA 0.791 5.263 4.470 0.002 0.000 0.274 153 S C -0.719 173.959 174.600 0.131 0.000 1.309 153 S CA -0.663 57.615 58.200 0.129 0.000 1.043 153 S CB 1.296 64.548 63.200 0.086 0.000 0.939 153 S HN 0.388 nan 8.310 nan 0.000 0.504 154 V N 2.202 122.174 119.914 0.097 0.000 2.841 154 V HA 0.763 4.884 4.120 0.002 0.000 0.310 154 V C -0.569 175.569 176.094 0.073 0.000 1.090 154 V CA -0.797 61.556 62.300 0.088 0.000 0.930 154 V CB 1.785 33.661 31.823 0.088 0.000 1.014 154 V HN 0.874 nan 8.190 nan 0.000 0.425 155 V N 5.219 125.176 119.914 0.072 0.000 2.925 155 V HA 0.672 4.793 4.120 0.002 0.000 0.311 155 V C -1.182 174.939 176.094 0.046 0.000 1.104 155 V CA -0.511 61.829 62.300 0.067 0.000 0.954 155 V CB 2.222 34.108 31.823 0.106 0.000 1.022 155 V HN 0.777 nan 8.190 nan 0.000 0.427 156 I N 5.085 125.668 120.570 0.023 0.000 2.404 156 I HA 0.693 4.864 4.170 0.002 0.000 0.293 156 I C 0.316 176.421 176.117 -0.020 0.000 0.992 156 I CA -0.589 60.711 61.300 -0.001 0.000 1.149 156 I CB 1.903 39.890 38.000 -0.022 0.000 1.315 156 I HN 0.741 nan 8.210 nan 0.000 0.446 157 A N 5.087 127.893 122.820 -0.023 0.000 2.276 157 A HA 0.700 5.021 4.320 0.002 0.000 0.300 157 A C 0.393 177.938 177.584 -0.066 0.000 1.235 157 A CA -0.494 51.513 52.037 -0.051 0.000 0.867 157 A CB 0.586 19.560 19.000 -0.043 0.000 1.137 157 A HN 0.828 nan 8.150 nan 0.000 0.527 158 A N 2.984 125.752 122.820 -0.086 0.000 3.037 158 A HA 0.419 4.741 4.320 0.002 0.000 0.272 158 A C 0.983 178.507 177.584 -0.099 0.000 1.723 158 A CA -0.017 51.969 52.037 -0.085 0.000 1.413 158 A CB -0.673 18.280 19.000 -0.078 0.000 1.112 158 A HN 0.738 nan 8.150 nan 0.000 0.606 159 S N 0.244 115.896 115.700 -0.080 0.000 2.593 159 S HA -0.021 4.450 4.470 0.002 0.000 0.217 159 S C 0.798 175.368 174.600 -0.049 0.000 0.966 159 S CA 0.162 58.318 58.200 -0.073 0.000 0.914 159 S CB -0.128 63.045 63.200 -0.045 0.000 0.776 159 S HN 0.752 nan 8.310 nan 0.000 0.523 160 D N 2.424 122.797 120.400 -0.045 0.000 2.845 160 D HA 0.060 4.702 4.640 0.002 0.000 0.235 160 D C 1.480 177.758 176.300 -0.036 0.000 1.158 160 D CA 0.006 53.997 54.000 -0.015 0.000 0.990 160 D CB -0.095 40.697 40.800 -0.014 0.000 1.094 160 D HN 0.306 nan 8.370 nan 0.000 0.486 161 T N -1.884 112.613 114.554 -0.095 0.000 3.051 161 T HA -0.117 4.235 4.350 0.002 0.000 0.269 161 T C 1.308 175.696 174.700 -0.521 0.000 1.127 161 T CA 0.566 62.498 62.100 -0.281 0.000 1.107 161 T CB -0.430 68.198 68.868 -0.399 0.000 0.898 161 T HN 0.164 nan 8.240 nan 0.000 0.517 162 F N 1.330 121.136 119.950 -0.241 0.000 2.641 162 F HA 0.462 4.990 4.527 0.002 0.000 0.302 162 F C 1.035 176.831 175.800 -0.007 0.000 1.098 162 F CA -0.777 57.028 58.000 -0.325 0.000 1.318 162 F CB 0.306 39.185 39.000 -0.202 0.000 1.035 162 F HN -0.099 nan 8.300 nan 0.000 0.551 163 R N -0.089 120.500 120.500 0.150 0.000 2.402 163 R HA 0.434 4.775 4.340 0.002 0.000 0.290 163 R C 1.084 177.470 176.300 0.144 0.000 1.321 163 R CA -0.195 56.007 56.100 0.169 0.000 1.283 163 R CB 0.894 31.254 30.300 0.101 0.000 1.111 163 R HN 0.130 nan 8.270 nan 0.000 0.578 164 A N 1.729 124.684 122.820 0.225 0.000 1.978 164 A HA -0.113 4.208 4.320 0.002 0.000 0.220 164 A C 2.021 179.642 177.584 0.061 0.000 1.170 164 A CA 1.948 54.073 52.037 0.146 0.000 0.636 164 A CB -0.458 18.613 19.000 0.119 0.000 0.810 164 A HN 0.742 nan 8.150 nan 0.000 0.448 165 G N -0.485 108.348 108.800 0.055 0.000 2.433 165 G HA2 0.009 3.970 3.960 0.002 0.000 0.216 165 G HA3 0.009 3.970 3.960 0.002 0.000 0.216 165 G C 1.763 176.661 174.900 -0.003 0.000 1.186 165 G CA 1.377 46.489 45.100 0.020 0.000 0.779 165 G HN 0.813 nan 8.290 nan 0.000 0.543 166 A N 0.415 123.237 122.820 0.005 0.000 1.972 166 A HA 0.105 4.426 4.320 0.002 0.000 0.219 166 A C 2.383 179.938 177.584 -0.048 0.000 1.169 166 A CA 1.144 53.167 52.037 -0.024 0.000 0.635 166 A CB -0.300 18.695 19.000 -0.009 0.000 0.810 166 A HN 0.399 nan 8.150 nan 0.000 0.446 167 I N -0.772 119.782 120.570 -0.026 0.000 2.353 167 I HA -0.203 3.969 4.170 0.002 0.000 0.248 167 I C 2.449 178.534 176.117 -0.052 0.000 1.119 167 I CA 1.202 62.479 61.300 -0.039 0.000 1.417 167 I CB -0.330 37.659 38.000 -0.018 0.000 1.078 167 I HN 0.402 nan 8.210 nan 0.000 0.421 168 E N 0.489 120.663 120.200 -0.043 0.000 2.077 168 E HA -0.318 4.033 4.350 0.002 0.000 0.193 168 E C 2.137 178.673 176.600 -0.106 0.000 0.989 168 E CA 1.407 57.775 56.400 -0.055 0.000 0.800 168 E CB -0.119 29.559 29.700 -0.037 0.000 0.746 168 E HN 0.496 nan 8.360 nan 0.000 0.452 169 Q N 0.806 120.521 119.800 -0.142 0.000 2.061 169 Q HA -0.226 4.116 4.340 0.002 0.000 0.204 169 Q C 2.306 178.050 176.000 -0.428 0.000 0.984 169 Q CA 1.256 56.890 55.803 -0.282 0.000 0.846 169 Q CB -0.151 28.444 28.738 -0.238 0.000 0.902 169 Q HN 0.211 nan 8.270 nan 0.000 0.421 170 L N 1.338 122.411 121.223 -0.249 0.000 1.989 170 L HA -0.207 4.135 4.340 0.002 0.000 0.211 170 L C 2.004 178.808 176.870 -0.110 0.000 1.071 170 L CA 2.144 56.883 54.840 -0.169 0.000 0.749 170 L CB -0.493 41.506 42.059 -0.099 0.000 0.890 170 L HN 0.307 nan 8.230 nan 0.000 0.431 171 E N -0.820 119.327 120.200 -0.088 0.000 2.110 171 E HA -0.239 4.113 4.350 0.002 0.000 0.193 171 E C 1.990 178.576 176.600 -0.023 0.000 0.988 171 E CA 1.397 57.771 56.400 -0.043 0.000 0.804 171 E CB -0.075 29.604 29.700 -0.036 0.000 0.745 171 E HN 0.643 nan 8.360 nan 0.000 0.458 172 E N 0.027 120.193 120.200 -0.058 0.000 2.017 172 E HA -0.182 4.169 4.350 0.002 0.000 0.193 172 E C 1.988 178.658 176.600 0.116 0.000 0.997 172 E CA 1.148 57.549 56.400 0.002 0.000 0.804 172 E CB -0.220 29.463 29.700 -0.027 0.000 0.757 172 E HN 0.482 nan 8.360 nan 0.000 0.448 173 H N 0.238 119.340 119.070 0.054 0.000 2.319 173 H HA -0.129 4.428 4.556 0.003 0.000 0.297 173 H C 2.208 177.586 175.328 0.084 0.000 1.097 173 H CA 0.644 56.758 56.048 0.111 0.000 1.285 173 H CB -0.099 29.747 29.762 0.141 0.000 1.368 173 H HN 0.204 nan 8.280 nan 0.000 0.495 174 A N 1.303 124.220 122.820 0.160 0.000 1.940 174 A HA -0.227 4.095 4.320 0.002 0.000 0.219 174 A C 2.211 179.828 177.584 0.056 0.000 1.176 174 A CA 1.757 53.840 52.037 0.077 0.000 0.631 174 A CB -0.461 18.561 19.000 0.036 0.000 0.814 174 A HN 0.345 nan 8.150 nan 0.000 0.446 175 K N -0.578 119.857 120.400 0.059 0.000 2.097 175 K HA -0.190 4.131 4.320 0.002 0.000 0.206 175 K C 2.539 179.168 176.600 0.048 0.000 1.049 175 K CA 1.473 57.786 56.287 0.044 0.000 0.933 175 K CB -0.294 32.229 32.500 0.038 0.000 0.717 175 K HN 0.416 nan 8.250 nan 0.000 0.442 176 R N 1.442 121.988 120.500 0.077 0.000 2.105 176 R HA -0.089 4.252 4.340 0.002 0.000 0.239 176 R C 1.987 178.305 176.300 0.029 0.000 1.135 176 R CA 1.924 58.069 56.100 0.074 0.000 0.967 176 R CB -1.282 29.100 30.300 0.136 0.000 0.861 176 R HN 0.635 nan 8.270 nan 0.000 0.442 177 I N -3.723 116.849 120.570 0.002 0.000 3.891 177 I HA 0.529 4.701 4.170 0.002 0.000 0.331 177 I C 0.965 177.064 176.117 -0.030 0.000 1.406 177 I CA 0.293 61.558 61.300 -0.059 0.000 1.139 177 I CB 0.114 38.015 38.000 -0.166 0.000 1.056 177 I HN 0.351 nan 8.210 nan 0.000 0.399 178 G N 1.915 110.713 108.800 -0.003 0.000 2.314 178 G HA2 -0.183 3.778 3.960 0.002 0.000 0.292 178 G HA3 -0.183 3.778 3.960 0.002 0.000 0.292 178 G C -0.266 174.640 174.900 0.011 0.000 1.059 178 G CA 0.300 45.403 45.100 0.005 0.000 0.982 178 G HN 0.384 nan 8.290 nan 0.000 0.505 179 V N 0.266 120.190 119.914 0.016 0.000 2.531 179 V HA 0.496 4.618 4.120 0.002 0.000 0.301 179 V C 0.497 176.606 176.094 0.025 0.000 1.034 179 V CA -1.013 61.301 62.300 0.024 0.000 0.865 179 V CB 1.943 33.777 31.823 0.019 0.000 0.995 179 V HN 0.519 nan 8.190 nan 0.000 0.424 180 K N 3.515 123.936 120.400 0.035 0.000 2.249 180 K HA 0.594 4.915 4.320 0.002 0.000 0.280 180 K C -1.010 175.594 176.600 0.007 0.000 1.033 180 K CA -0.311 55.991 56.287 0.024 0.000 0.946 180 K CB 1.347 33.874 32.500 0.045 0.000 1.005 180 K HN 0.479 nan 8.250 nan 0.000 0.469 181 V N 5.808 125.714 119.914 -0.014 0.000 2.435 181 V HA 0.327 4.448 4.120 0.002 0.000 0.290 181 V C -0.050 176.012 176.094 -0.053 0.000 1.030 181 V CA -0.932 61.350 62.300 -0.030 0.000 0.881 181 V CB 1.387 33.191 31.823 -0.031 0.000 0.983 181 V HN 0.675 nan 8.190 nan 0.000 0.445 182 I N 5.508 126.038 120.570 -0.066 0.000 2.336 182 I HA 0.534 4.705 4.170 0.002 0.000 0.292 182 I C -0.024 176.037 176.117 -0.093 0.000 0.991 182 I CA -0.362 60.885 61.300 -0.088 0.000 1.227 182 I CB 1.297 39.236 38.000 -0.101 0.000 1.366 182 I HN 0.810 nan 8.210 nan 0.000 0.466 183 K N 4.875 125.241 120.400 -0.058 0.000 2.508 183 K HA 0.621 4.942 4.320 0.002 0.000 0.260 183 K C -1.183 175.465 176.600 0.080 0.000 0.949 183 K CA -0.873 55.377 56.287 -0.061 0.000 0.834 183 K CB 2.340 34.819 32.500 -0.035 0.000 1.365 183 K HN 0.511 nan 8.250 nan 0.000 0.437 184 H N -0.190 118.847 119.070 -0.054 0.000 3.164 184 H HA 0.348 4.905 4.556 0.003 0.000 0.252 184 H C 0.086 175.384 175.328 -0.051 0.000 1.619 184 H CA -1.124 54.894 56.048 -0.050 0.000 1.642 184 H CB 1.401 31.131 29.762 -0.054 0.000 1.612 184 H HN 0.815 nan 8.280 nan 0.000 0.951 185 S N -0.179 115.583 115.700 0.103 0.000 2.608 185 S HA -0.028 4.444 4.470 0.002 0.000 0.261 185 S C -0.317 174.285 174.600 0.002 0.000 1.314 185 S CA -0.714 57.513 58.200 0.044 0.000 0.992 185 S CB 0.341 63.556 63.200 0.025 0.000 0.935 185 S HN 0.496 nan 8.310 nan 0.000 0.564 186 Y N 1.322 121.565 120.300 -0.095 0.000 2.717 186 Y HA 0.354 4.905 4.550 0.002 0.000 0.330 186 Y C 1.464 177.175 175.900 -0.316 0.000 1.217 186 Y CA 1.112 59.111 58.100 -0.169 0.000 1.506 186 Y CB -0.433 37.967 38.460 -0.101 0.000 1.268 186 Y HN 1.275 nan 8.280 nan 0.000 0.561 187 G N 3.635 111.632 108.800 -1.339 0.000 2.160 187 G HA2 -0.215 3.747 3.960 0.002 0.000 0.251 187 G HA3 -0.215 3.747 3.960 0.002 0.000 0.251 187 G C 0.294 174.694 174.900 -0.834 0.000 1.008 187 G CA 0.082 44.072 45.100 -1.851 0.000 0.724 187 G HN 1.239 nan 8.290 nan 0.000 0.514 188 A N -0.298 122.242 122.820 -0.467 0.000 2.429 188 A HA 0.449 4.771 4.320 0.002 0.000 0.242 188 A C 0.754 178.259 177.584 -0.130 0.000 1.088 188 A CA 0.491 52.423 52.037 -0.175 0.000 0.784 188 A CB 0.266 19.251 19.000 -0.025 0.000 1.038 188 A HN 0.556 nan 8.150 nan 0.000 0.501 189 D N 0.994 121.383 120.400 -0.019 0.000 2.434 189 D HA 0.105 4.746 4.640 0.002 0.000 0.252 189 D C -1.561 174.729 176.300 -0.016 0.000 1.185 189 D CA -1.254 52.751 54.000 0.007 0.000 0.886 189 D CB 0.930 41.749 40.800 0.032 0.000 1.148 189 D HN 0.096 nan 8.370 nan 0.000 0.483 190 P HA -0.113 nan 4.420 nan 0.000 0.215 190 P C 0.986 178.272 177.300 -0.022 0.000 1.153 190 P CA 1.354 64.436 63.100 -0.031 0.000 0.853 190 P CB 0.150 31.852 31.700 0.004 0.000 0.788 191 A N -0.009 122.812 122.820 0.002 0.000 1.930 191 A HA -0.071 4.250 4.320 0.002 0.000 0.217 191 A C 2.329 179.938 177.584 0.041 0.000 1.175 191 A CA 1.963 54.010 52.037 0.016 0.000 0.627 191 A CB -1.565 17.437 19.000 0.003 0.000 0.815 191 A HN 0.189 nan 8.150 nan 0.000 0.443 192 A N -0.429 122.414 122.820 0.039 0.000 1.902 192 A HA -0.018 4.303 4.320 0.002 0.000 0.217 192 A C 2.233 179.851 177.584 0.057 0.000 1.181 192 A CA 1.865 53.964 52.037 0.102 0.000 0.623 192 A CB -0.944 18.142 19.000 0.142 0.000 0.818 192 A HN 0.390 nan 8.150 nan 0.000 0.443 193 V N -0.135 119.683 119.914 -0.161 0.000 2.295 193 V HA -0.243 3.879 4.120 0.002 0.000 0.246 193 V C 3.071 179.069 176.094 -0.160 0.000 1.049 193 V CA 1.977 64.022 62.300 -0.425 0.000 1.024 193 V CB -1.365 30.186 31.823 -0.454 0.000 0.648 193 V HN 0.615 nan 8.190 nan 0.000 0.447 194 A N -0.958 121.826 122.820 -0.060 0.000 1.908 194 A HA -0.290 4.032 4.320 0.002 0.000 0.218 194 A C 2.181 179.797 177.584 0.053 0.000 1.181 194 A CA 2.221 54.256 52.037 -0.003 0.000 0.627 194 A CB -0.831 18.179 19.000 0.018 0.000 0.818 194 A HN 0.621 nan 8.150 nan 0.000 0.445 195 Y N 0.836 121.122 120.300 -0.023 0.000 2.145 195 Y HA -0.231 4.320 4.550 0.002 0.000 0.286 195 Y C 2.203 178.117 175.900 0.022 0.000 1.145 195 Y CA 2.004 60.106 58.100 0.003 0.000 1.148 195 Y CB -0.353 38.115 38.460 0.013 0.000 0.981 195 Y HN 0.442 nan 8.280 nan 0.000 0.507 196 D N -0.094 120.358 120.400 0.087 0.000 2.106 196 D HA -0.236 4.406 4.640 0.002 0.000 0.191 196 D C 2.226 178.519 176.300 -0.011 0.000 0.997 196 D CA 1.720 55.749 54.000 0.048 0.000 0.834 196 D CB -0.519 40.375 40.800 0.157 0.000 0.956 196 D HN 0.431 nan 8.370 nan 0.000 0.448 197 A N 0.203 123.010 122.820 -0.021 0.000 1.940 197 A HA -0.144 4.177 4.320 0.002 0.000 0.219 197 A C 2.619 180.209 177.584 0.010 0.000 1.176 197 A CA 1.355 53.394 52.037 0.002 0.000 0.631 197 A CB -0.766 18.226 19.000 -0.014 0.000 0.814 197 A HN 0.403 nan 8.150 nan 0.000 0.446 198 I N -0.649 119.881 120.570 -0.067 0.000 2.315 198 I HA -0.236 3.935 4.170 0.002 0.000 0.248 198 I C 2.595 178.631 176.117 -0.135 0.000 1.117 198 I CA 0.972 62.210 61.300 -0.105 0.000 1.404 198 I CB -0.237 37.669 38.000 -0.156 0.000 1.071 198 I HN 0.287 nan 8.210 nan 0.000 0.419 199 Q N -0.264 119.415 119.800 -0.202 0.000 2.084 199 Q HA -0.255 4.086 4.340 0.002 0.000 0.202 199 Q C 2.084 178.064 176.000 -0.034 0.000 0.978 199 Q CA 1.687 57.394 55.803 -0.161 0.000 0.844 199 Q CB -0.787 27.841 28.738 -0.184 0.000 0.898 199 Q HN 0.569 nan 8.270 nan 0.000 0.426 200 H N 0.934 119.958 119.070 -0.076 0.000 2.267 200 H HA -0.090 4.467 4.556 0.002 0.000 0.297 200 H C 1.855 177.164 175.328 -0.032 0.000 1.080 200 H CA 2.375 58.400 56.048 -0.039 0.000 1.278 200 H CB -0.260 29.488 29.762 -0.023 0.000 1.365 200 H HN 0.235 nan 8.280 nan 0.000 0.489 201 A N 0.798 123.609 122.820 -0.016 0.000 1.903 201 A HA -0.291 4.030 4.320 0.002 0.000 0.219 201 A C 2.298 179.828 177.584 -0.090 0.000 1.191 201 A CA 2.283 54.282 52.037 -0.063 0.000 0.638 201 A CB -0.629 18.370 19.000 -0.002 0.000 0.823 201 A HN 0.553 nan 8.150 nan 0.000 0.451 202 K N -0.533 119.823 120.400 -0.074 0.000 2.001 202 K HA -0.140 4.181 4.320 0.002 0.000 0.214 202 K C 2.303 178.854 176.600 -0.082 0.000 1.050 202 K CA 1.469 57.716 56.287 -0.066 0.000 0.934 202 K CB -0.463 31.999 32.500 -0.064 0.000 0.718 202 K HN 0.451 nan 8.250 nan 0.000 0.443 203 A N 1.120 123.878 122.820 -0.104 0.000 2.032 203 A HA -0.171 4.151 4.320 0.002 0.000 0.221 203 A C 1.683 179.181 177.584 -0.143 0.000 1.165 203 A CA 1.548 53.520 52.037 -0.109 0.000 0.645 203 A CB -0.205 18.736 19.000 -0.098 0.000 0.807 203 A HN 0.132 nan 8.150 nan 0.000 0.453 204 R N -1.491 118.883 120.500 -0.210 0.000 2.432 204 R HA 0.215 4.557 4.340 0.002 0.000 0.260 204 R C 1.005 177.242 176.300 -0.104 0.000 0.935 204 R CA 0.258 56.241 56.100 -0.195 0.000 1.080 204 R CB -0.899 29.198 30.300 -0.339 0.000 1.155 204 R HN 0.739 nan 8.270 nan 0.000 0.531 205 G N 2.363 111.118 108.800 -0.075 0.000 2.371 205 G HA2 -0.238 3.724 3.960 0.002 0.000 0.299 205 G HA3 -0.238 3.724 3.960 0.002 0.000 0.299 205 G C 0.088 174.981 174.900 -0.012 0.000 1.014 205 G CA 0.044 45.125 45.100 -0.032 0.000 1.097 205 G HN 0.141 nan 8.290 nan 0.000 0.512 206 I N 0.207 120.767 120.570 -0.017 0.000 2.472 206 I HA 0.206 4.378 4.170 0.002 0.000 0.290 206 I C 1.066 177.212 176.117 0.049 0.000 1.016 206 I CA -0.563 60.749 61.300 0.020 0.000 1.348 206 I CB 1.172 39.181 38.000 0.015 0.000 1.417 206 I HN 0.096 nan 8.210 nan 0.000 0.521 207 D N 3.726 124.180 120.400 0.090 0.000 2.103 207 D HA -0.011 4.630 4.640 0.002 0.000 0.199 207 D C 0.351 176.681 176.300 0.051 0.000 0.978 207 D CA 1.516 55.574 54.000 0.097 0.000 0.829 207 D CB 0.502 41.433 40.800 0.217 0.000 0.981 207 D HN 0.213 nan 8.370 nan 0.000 0.464 208 V N 1.170 121.119 119.914 0.058 0.000 2.656 208 V HA 0.340 4.461 4.120 0.002 0.000 0.307 208 V C -0.147 175.990 176.094 0.071 0.000 1.051 208 V CA -0.833 61.506 62.300 0.065 0.000 0.893 208 V CB 2.809 34.660 31.823 0.048 0.000 0.999 208 V HN -0.252 nan 8.190 nan 0.000 0.426 209 V N 5.675 125.628 119.914 0.065 0.000 2.448 209 V HA 0.500 4.621 4.120 0.002 0.000 0.295 209 V C -0.333 175.811 176.094 0.083 0.000 1.025 209 V CA -0.462 61.872 62.300 0.058 0.000 0.859 209 V CB 1.704 33.544 31.823 0.029 0.000 0.988 209 V HN 0.649 nan 8.190 nan 0.000 0.431 210 L N 6.083 127.368 121.223 0.105 0.000 2.282 210 L HA 0.592 4.933 4.340 0.002 0.000 0.288 210 L C -0.493 176.456 176.870 0.132 0.000 1.033 210 L CA -0.392 54.563 54.840 0.191 0.000 0.807 210 L CB 1.575 43.730 42.059 0.160 0.000 1.209 210 L HN 0.483 nan 8.230 nan 0.000 0.423 211 I N 2.300 122.993 120.570 0.204 0.000 2.307 211 I HA 0.157 4.329 4.170 0.002 0.000 0.289 211 I C -0.255 175.927 176.117 0.108 0.000 1.021 211 I CA -0.392 60.976 61.300 0.112 0.000 1.224 211 I CB 1.318 39.364 38.000 0.077 0.000 1.376 211 I HN 0.524 nan 8.210 nan 0.000 0.470 212 D N 5.821 126.211 120.400 -0.018 0.000 2.295 212 D HA 0.283 4.925 4.640 0.002 0.000 0.248 212 D C -0.084 176.196 176.300 -0.035 0.000 1.154 212 D CA -0.033 53.921 54.000 -0.077 0.000 0.857 212 D CB 1.010 41.739 40.800 -0.120 0.000 1.117 212 D HN 0.614 nan 8.370 nan 0.000 0.468 213 T N 0.545 115.085 114.554 -0.023 0.000 2.942 213 T HA 0.772 5.123 4.350 0.002 0.000 0.289 213 T C 0.265 174.960 174.700 -0.007 0.000 1.044 213 T CA -0.960 61.134 62.100 -0.009 0.000 1.023 213 T CB 1.360 70.227 68.868 -0.003 0.000 1.123 213 T HN 0.436 nan 8.240 nan 0.000 0.512 214 A N -0.143 122.689 122.820 0.020 0.000 2.466 214 A HA 0.566 4.888 4.320 0.002 0.000 0.238 214 A C 1.204 178.811 177.584 0.038 0.000 1.074 214 A CA -0.072 51.992 52.037 0.044 0.000 0.774 214 A CB -0.540 18.505 19.000 0.074 0.000 1.015 214 A HN 1.415 nan 8.150 nan 0.000 0.498 215 G N 0.355 109.193 108.800 0.064 0.000 3.839 215 G HA2 0.458 4.419 3.960 0.002 0.000 0.286 215 G HA3 0.458 4.419 3.960 0.002 0.000 0.286 215 G C 0.199 175.214 174.900 0.191 0.000 1.005 215 G CA 0.132 45.288 45.100 0.094 0.000 0.824 215 G HN 1.037 nan 8.290 nan 0.000 0.489 216 R N -1.386 119.200 120.500 0.143 0.000 2.710 216 R HA 0.597 4.938 4.340 0.002 0.000 0.270 216 R C -1.240 175.107 176.300 0.078 0.000 1.021 216 R CA -0.557 55.640 56.100 0.161 0.000 0.889 216 R CB 0.528 30.905 30.300 0.129 0.000 1.243 216 R HN -0.074 nan 8.270 nan 0.000 0.464 217 S N 1.166 116.905 115.700 0.065 0.000 2.576 217 S HA 0.142 4.613 4.470 0.002 0.000 0.276 217 S C -0.192 174.371 174.600 -0.061 0.000 1.339 217 S CA -0.475 57.727 58.200 0.003 0.000 1.039 217 S CB 0.920 64.124 63.200 0.008 0.000 0.902 217 S HN 0.434 nan 8.310 nan 0.000 0.516 218 E N 1.080 121.196 120.200 -0.139 0.000 2.504 218 E HA 0.245 4.596 4.350 0.002 0.000 0.253 218 E C -0.067 176.420 176.600 -0.189 0.000 1.151 218 E CA -0.478 55.760 56.400 -0.269 0.000 0.972 218 E CB 0.441 29.781 29.700 -0.600 0.000 1.247 218 E HN 0.464 nan 8.360 nan 0.000 0.519 219 T N 2.473 116.901 114.554 -0.210 0.000 3.416 219 T HA 0.077 4.429 4.350 0.002 0.000 0.247 219 T C 0.444 175.073 174.700 -0.118 0.000 0.973 219 T CA 0.405 62.430 62.100 -0.125 0.000 1.166 219 T CB -0.476 68.335 68.868 -0.095 0.000 1.040 219 T HN 0.333 nan 8.240 nan 0.000 0.746 220 N N 2.039 120.686 118.700 -0.088 0.000 2.531 220 N HA 0.099 4.841 4.740 0.002 0.000 0.354 220 N C -0.929 174.558 175.510 -0.038 0.000 1.125 220 N CA -0.074 52.936 53.050 -0.066 0.000 1.832 220 N CB 0.614 39.038 38.487 -0.105 0.000 0.807 220 N HN 0.574 nan 8.380 nan 0.000 1.712 221 R N 0.027 120.506 120.500 -0.036 0.000 2.728 221 R HA 0.439 4.780 4.340 0.002 0.000 0.274 221 R C -1.367 174.924 176.300 -0.014 0.000 1.030 221 R CA -0.721 55.367 56.100 -0.019 0.000 0.876 221 R CB -0.144 30.151 30.300 -0.009 0.000 1.259 221 R HN 0.220 nan 8.270 nan 0.000 0.468 222 N N 1.278 119.973 118.700 -0.008 0.000 2.223 222 N HA -0.109 4.633 4.740 0.002 0.000 0.271 222 N C 0.979 176.490 175.510 0.000 0.000 1.315 222 N CA 0.025 53.072 53.050 -0.004 0.000 0.835 222 N CB 0.696 39.177 38.487 -0.009 0.000 1.066 222 N HN 0.657 nan 8.380 nan 0.000 0.486 223 L N 5.193 126.419 121.223 0.006 0.000 2.034 223 L HA -0.257 4.085 4.340 0.002 0.000 0.217 223 L C 1.964 178.839 176.870 0.008 0.000 1.077 223 L CA 1.848 56.696 54.840 0.013 0.000 0.769 223 L CB -0.345 41.718 42.059 0.007 0.000 0.890 223 L HN 0.636 nan 8.230 nan 0.000 0.435 224 M N -0.950 118.630 119.600 -0.032 0.000 2.149 224 M HA -0.197 4.285 4.480 0.002 0.000 0.261 224 M C 1.974 178.278 176.300 0.007 0.000 1.064 224 M CA 1.539 56.821 55.300 -0.030 0.000 1.102 224 M CB -1.498 31.060 32.600 -0.070 0.000 1.369 224 M HN 0.314 nan 8.290 nan 0.000 0.408 225 D N 0.072 120.473 120.400 0.002 0.000 2.123 225 D HA -0.114 4.527 4.640 0.002 0.000 0.200 225 D C 2.055 178.364 176.300 0.015 0.000 0.976 225 D CA 0.839 54.843 54.000 0.006 0.000 0.831 225 D CB -0.138 40.663 40.800 0.002 0.000 0.974 225 D HN 0.250 nan 8.370 nan 0.000 0.469 226 E N 0.223 120.435 120.200 0.021 0.000 2.097 226 E HA -0.150 4.201 4.350 0.002 0.000 0.196 226 E C 2.075 178.695 176.600 0.034 0.000 1.000 226 E CA 0.716 57.133 56.400 0.029 0.000 0.804 226 E CB -0.161 29.561 29.700 0.037 0.000 0.740 226 E HN 0.273 nan 8.360 nan 0.000 0.454 227 M N 0.469 120.099 119.600 0.049 0.000 2.132 227 M HA -0.112 4.370 4.480 0.002 0.000 0.263 227 M C 1.987 178.309 176.300 0.037 0.000 1.065 227 M CA 1.313 56.648 55.300 0.059 0.000 1.122 227 M CB -0.769 31.905 32.600 0.123 0.000 1.365 227 M HN 0.013 nan 8.290 nan 0.000 0.411 228 K N 0.094 120.512 120.400 0.031 0.000 2.057 228 K HA -0.178 4.143 4.320 0.002 0.000 0.207 228 K C 2.089 178.693 176.600 0.007 0.000 1.049 228 K CA 1.242 57.539 56.287 0.016 0.000 0.931 228 K CB -0.208 32.299 32.500 0.010 0.000 0.714 228 K HN 0.284 nan 8.250 nan 0.000 0.440 229 K N 1.519 121.923 120.400 0.007 0.000 2.026 229 K HA -0.127 4.194 4.320 0.002 0.000 0.208 229 K C 2.036 178.636 176.600 -0.000 0.000 1.048 229 K CA 1.225 57.511 56.287 -0.000 0.000 0.929 229 K CB -0.076 32.425 32.500 0.002 0.000 0.713 229 K HN 0.032 nan 8.250 nan 0.000 0.439 230 I N 1.088 121.663 120.570 0.008 0.000 2.226 230 I HA -0.270 3.902 4.170 0.002 0.000 0.245 230 I C 2.513 178.634 176.117 0.006 0.000 1.100 230 I CA 1.241 62.547 61.300 0.010 0.000 1.374 230 I CB -0.375 37.633 38.000 0.013 0.000 1.057 230 I HN 0.305 nan 8.210 nan 0.000 0.413 231 A N 0.860 123.680 122.820 0.001 0.000 1.902 231 A HA -0.206 4.115 4.320 0.002 0.000 0.217 231 A C 2.391 179.970 177.584 -0.009 0.000 1.181 231 A CA 1.490 53.522 52.037 -0.009 0.000 0.623 231 A CB -0.564 18.430 19.000 -0.011 0.000 0.818 231 A HN 0.322 nan 8.150 nan 0.000 0.443 232 R N -0.839 119.656 120.500 -0.008 0.000 2.081 232 R HA -0.075 4.266 4.340 0.002 0.000 0.235 232 R C 2.001 178.295 176.300 -0.010 0.000 1.131 232 R CA 1.461 57.553 56.100 -0.012 0.000 0.960 232 R CB -0.559 29.730 30.300 -0.017 0.000 0.856 232 R HN 0.390 nan 8.270 nan 0.000 0.436 233 V N 0.631 120.540 119.914 -0.009 0.000 2.453 233 V HA -0.176 3.946 4.120 0.002 0.000 0.247 233 V C 2.343 178.484 176.094 0.078 0.000 1.048 233 V CA 2.232 64.526 62.300 -0.009 0.000 1.049 233 V CB -0.234 31.569 31.823 -0.033 0.000 0.672 233 V HN 0.568 nan 8.190 nan 0.000 0.457 234 T N -4.018 110.576 114.554 0.065 0.000 3.037 234 T HA 0.097 4.449 4.350 0.002 0.000 0.251 234 T C 0.791 175.503 174.700 0.020 0.000 1.079 234 T CA -0.120 62.024 62.100 0.072 0.000 1.067 234 T CB -0.190 68.701 68.868 0.038 0.000 0.948 234 T HN 0.389 nan 8.240 nan 0.000 0.496 235 K N 1.888 122.288 120.400 -0.000 0.000 3.730 235 K HA -0.100 4.221 4.320 0.002 0.000 0.276 235 K C -2.593 173.967 176.600 -0.067 0.000 0.904 235 K CA -0.088 56.183 56.287 -0.026 0.000 0.741 235 K CB -1.379 31.114 32.500 -0.011 0.000 1.542 235 K HN 0.410 nan 8.250 nan 0.000 0.446 236 P HA -0.097 nan 4.420 nan 0.000 0.263 236 P C 0.399 177.569 177.300 -0.216 0.000 1.175 236 P CA 0.125 63.133 63.100 -0.154 0.000 0.761 236 P CB 0.497 32.113 31.700 -0.141 0.000 0.794 237 N N 1.110 119.588 118.700 -0.370 0.000 2.188 237 N HA -0.083 4.658 4.740 0.002 0.000 0.184 237 N C 0.291 175.567 175.510 -0.390 0.000 1.018 237 N CA 1.085 53.837 53.050 -0.496 0.000 0.858 237 N CB 0.004 37.793 38.487 -1.163 0.000 0.989 237 N HN 0.262 nan 8.380 nan 0.000 0.426 238 L N 0.509 121.499 121.223 -0.388 0.000 2.455 238 L HA 0.383 4.724 4.340 0.002 0.000 0.264 238 L C -1.366 175.361 176.870 -0.239 0.000 0.968 238 L CA -0.535 54.167 54.840 -0.230 0.000 0.827 238 L CB 2.434 44.410 42.059 -0.138 0.000 1.317 238 L HN -0.342 nan 8.230 nan 0.000 0.407 239 V N 5.773 125.573 119.914 -0.190 0.000 2.417 239 V HA 0.541 4.662 4.120 0.002 0.000 0.291 239 V C -0.191 175.773 176.094 -0.217 0.000 1.024 239 V CA -0.380 61.797 62.300 -0.206 0.000 0.861 239 V CB 1.617 33.365 31.823 -0.125 0.000 0.985 239 V HN 0.542 nan 8.190 nan 0.000 0.436 240 I N 5.138 125.503 120.570 -0.342 0.000 2.389 240 I HA 0.381 4.552 4.170 0.002 0.000 0.288 240 I C -0.723 175.302 176.117 -0.154 0.000 0.999 240 I CA -0.497 60.630 61.300 -0.288 0.000 1.129 240 I CB 1.771 39.448 38.000 -0.538 0.000 1.288 240 I HN 0.566 nan 8.210 nan 0.000 0.444 241 F N 8.193 128.040 119.950 -0.171 0.000 2.420 241 F HA 0.461 4.989 4.527 0.002 0.000 0.352 241 F C -0.442 175.320 175.800 -0.064 0.000 1.108 241 F CA -0.298 57.606 58.000 -0.159 0.000 1.162 241 F CB 0.808 39.742 39.000 -0.111 0.000 1.118 241 F HN 0.066 nan 8.300 nan 0.000 0.510 242 V N 5.844 125.262 119.914 -0.827 0.000 2.472 242 V HA 0.802 4.923 4.120 0.002 0.000 0.290 242 V C 0.355 175.811 176.094 -1.063 0.000 1.037 242 V CA -0.326 61.587 62.300 -0.645 0.000 0.908 242 V CB 0.955 32.609 31.823 -0.282 0.000 0.985 242 V HN 1.026 nan 8.190 nan 0.000 0.454 243 G N 1.842 110.330 108.800 -0.519 0.000 2.706 243 G HA2 0.493 4.455 3.960 0.002 0.000 0.297 243 G HA3 0.493 4.455 3.960 0.002 0.000 0.297 243 G C -1.782 173.131 174.900 0.021 0.000 1.403 243 G CA -0.463 44.522 45.100 -0.193 0.000 0.954 243 G HN 0.556 nan 8.290 nan 0.000 0.500 244 D N 1.618 122.063 120.400 0.075 0.000 2.339 244 D HA 0.419 5.060 4.640 0.002 0.000 0.241 244 D C 1.414 177.790 176.300 0.127 0.000 1.183 244 D CA 0.073 54.126 54.000 0.088 0.000 0.859 244 D CB 1.596 42.441 40.800 0.075 0.000 1.067 244 D HN 0.385 nan 8.370 nan 0.000 0.484 245 A N 4.575 127.480 122.820 0.142 0.000 2.024 245 A HA -0.144 4.177 4.320 0.002 0.000 0.220 245 A C 2.205 179.878 177.584 0.149 0.000 1.164 245 A CA 0.934 53.076 52.037 0.175 0.000 0.643 245 A CB -0.413 18.720 19.000 0.221 0.000 0.806 245 A HN 0.750 nan 8.150 nan 0.000 0.451 246 L N -1.145 120.147 121.223 0.114 0.000 2.376 246 L HA -0.032 4.310 4.340 0.002 0.000 0.219 246 L C 1.884 178.803 176.870 0.083 0.000 1.133 246 L CA 0.547 55.441 54.840 0.090 0.000 0.816 246 L CB -0.476 41.624 42.059 0.068 0.000 0.933 246 L HN 0.389 nan 8.230 nan 0.000 0.449 247 A N 0.632 123.508 122.820 0.094 0.000 3.135 247 A HA 0.380 4.701 4.320 0.002 0.000 0.253 247 A C 1.701 179.340 177.584 0.092 0.000 1.638 247 A CA 0.324 52.412 52.037 0.086 0.000 1.295 247 A CB -0.744 18.314 19.000 0.096 0.000 1.106 247 A HN 0.357 nan 8.150 nan 0.000 0.648 248 G N 1.236 110.086 108.800 0.083 0.000 2.448 248 G HA2 -0.233 3.729 3.960 0.002 0.000 0.219 248 G HA3 -0.233 3.729 3.960 0.002 0.000 0.219 248 G C 0.968 175.903 174.900 0.058 0.000 1.127 248 G CA 0.823 45.970 45.100 0.079 0.000 0.766 248 G HN 0.776 nan 8.290 nan 0.000 0.552 249 N N 0.460 119.187 118.700 0.045 0.000 2.375 249 N HA 0.395 5.137 4.740 0.002 0.000 0.220 249 N C 0.888 176.413 175.510 0.025 0.000 1.170 249 N CA 0.656 53.723 53.050 0.029 0.000 0.833 249 N CB 0.661 39.159 38.487 0.018 0.000 1.069 249 N HN 0.333 nan 8.380 nan 0.000 0.479 250 A N 0.541 123.389 122.820 0.046 0.000 1.519 250 A HA 0.129 4.451 4.320 0.002 0.000 0.210 250 A C 1.721 179.365 177.584 0.100 0.000 1.889 250 A CA 0.117 52.182 52.037 0.047 0.000 1.478 250 A CB -0.527 18.491 19.000 0.030 0.000 1.432 250 A HN 0.155 nan 8.150 nan 0.000 0.340 251 I N -0.700 119.961 120.570 0.152 0.000 2.194 251 I HA -0.168 4.003 4.170 0.002 0.000 0.246 251 I C 1.861 178.067 176.117 0.149 0.000 1.093 251 I CA 2.042 63.495 61.300 0.255 0.000 1.355 251 I CB -0.820 37.358 38.000 0.298 0.000 1.046 251 I HN 0.041 nan 8.210 nan 0.000 0.413 252 V N 1.481 121.437 119.914 0.070 0.000 2.343 252 V HA -0.264 3.857 4.120 0.002 0.000 0.247 252 V C 2.765 178.846 176.094 -0.022 0.000 1.051 252 V CA 2.419 64.716 62.300 -0.005 0.000 1.036 252 V CB -0.929 30.899 31.823 0.008 0.000 0.654 252 V HN 0.523 nan 8.190 nan 0.000 0.451 253 E N 0.389 120.599 120.200 0.017 0.000 2.047 253 E HA -0.228 4.123 4.350 0.002 0.000 0.191 253 E C 2.210 178.839 176.600 0.048 0.000 0.987 253 E CA 1.589 57.997 56.400 0.013 0.000 0.799 253 E CB -0.355 29.349 29.700 0.006 0.000 0.752 253 E HN 0.655 nan 8.360 nan 0.000 0.449 254 Q N -0.141 119.744 119.800 0.140 0.000 2.062 254 Q HA -0.257 4.085 4.340 0.002 0.000 0.209 254 Q C 2.244 178.377 176.000 0.222 0.000 0.996 254 Q CA 2.039 58.067 55.803 0.374 0.000 0.859 254 Q CB -0.432 28.716 28.738 0.684 0.000 0.920 254 Q HN 0.425 nan 8.270 nan 0.000 0.415 255 A N 0.955 123.648 122.820 -0.212 0.000 1.930 255 A HA -0.163 4.159 4.320 0.002 0.000 0.217 255 A C 1.991 179.464 177.584 -0.185 0.000 1.175 255 A CA 1.052 52.739 52.037 -0.584 0.000 0.627 255 A CB -0.360 18.008 19.000 -1.054 0.000 0.815 255 A HN 0.211 nan 8.150 nan 0.000 0.443 256 R N -0.561 119.872 120.500 -0.113 0.000 2.083 256 R HA -0.196 4.145 4.340 0.002 0.000 0.237 256 R C 2.455 178.733 176.300 -0.037 0.000 1.137 256 R CA 1.890 57.953 56.100 -0.062 0.000 0.951 256 R CB -0.407 29.867 30.300 -0.043 0.000 0.851 256 R HN 0.697 nan 8.270 nan 0.000 0.434 257 Q N -0.385 119.393 119.800 -0.036 0.000 2.030 257 Q HA -0.164 4.178 4.340 0.002 0.000 0.204 257 Q C 1.982 177.912 176.000 -0.118 0.000 0.986 257 Q CA 1.759 57.509 55.803 -0.088 0.000 0.843 257 Q CB -0.186 28.487 28.738 -0.108 0.000 0.904 257 Q HN 0.227 nan 8.270 nan 0.000 0.420 258 F N 0.883 120.834 119.950 0.001 0.000 2.102 258 F HA -0.197 4.331 4.527 0.003 0.000 0.298 258 F C 2.161 177.940 175.800 -0.036 0.000 1.105 258 F CA 1.348 59.339 58.000 -0.016 0.000 1.239 258 F CB -0.600 38.419 39.000 0.031 0.000 0.991 258 F HN 0.126 nan 8.300 nan 0.000 0.474 259 N N 0.330 119.102 118.700 0.119 0.000 2.272 259 N HA -0.221 4.521 4.740 0.002 0.000 0.185 259 N C 1.722 177.242 175.510 0.017 0.000 1.014 259 N CA 1.344 54.416 53.050 0.035 0.000 0.870 259 N CB -0.207 38.264 38.487 -0.027 0.000 0.975 259 N HN 0.395 nan 8.380 nan 0.000 0.433 260 E N -1.063 119.142 120.200 0.008 0.000 2.106 260 E HA -0.084 4.267 4.350 0.002 0.000 0.192 260 E C 1.620 178.221 176.600 0.001 0.000 0.984 260 E CA 1.077 57.473 56.400 -0.007 0.000 0.806 260 E CB -0.083 29.604 29.700 -0.021 0.000 0.750 260 E HN 0.511 nan 8.360 nan 0.000 0.458 261 A N 0.027 122.858 122.820 0.018 0.000 1.871 261 A HA 0.122 4.443 4.320 0.002 0.000 0.211 261 A C 0.744 178.347 177.584 0.032 0.000 1.207 261 A CA 0.469 52.520 52.037 0.023 0.000 0.620 261 A CB 0.572 19.591 19.000 0.032 0.000 0.860 261 A HN 0.091 nan 8.150 nan 0.000 0.450 262 V N 0.763 120.711 119.914 0.056 0.000 2.525 262 V HA 0.246 4.368 4.120 0.002 0.000 0.299 262 V C -0.264 175.844 176.094 0.024 0.000 1.034 262 V CA -0.993 61.327 62.300 0.033 0.000 0.863 262 V CB 1.609 33.454 31.823 0.036 0.000 0.999 262 V HN 0.500 nan 8.190 nan 0.000 0.423 263 K N 4.917 125.315 120.400 -0.003 0.000 2.472 263 K HA 0.256 4.578 4.320 0.002 0.000 0.280 263 K C -0.505 176.080 176.600 -0.025 0.000 1.028 263 K CA -0.023 56.254 56.287 -0.016 0.000 1.045 263 K CB 0.300 32.784 32.500 -0.026 0.000 0.902 263 K HN 0.593 nan 8.250 nan 0.000 0.478 264 I N 4.574 125.130 120.570 -0.024 0.000 2.428 264 I HA -0.007 4.164 4.170 0.002 0.000 0.289 264 I C 0.818 176.908 176.117 -0.044 0.000 1.019 264 I CA -0.219 61.062 61.300 -0.030 0.000 1.351 264 I CB 1.337 39.328 38.000 -0.014 0.000 1.412 264 I HN 0.765 nan 8.210 nan 0.000 0.513 265 D N 4.059 124.427 120.400 -0.054 0.000 2.338 265 D HA 0.186 4.827 4.640 0.002 0.000 0.208 265 D C 0.663 176.936 176.300 -0.044 0.000 0.997 265 D CA 0.456 54.426 54.000 -0.050 0.000 0.880 265 D CB 1.031 41.800 40.800 -0.052 0.000 0.980 265 D HN 0.703 nan 8.370 nan 0.000 0.509 266 G N 0.130 108.904 108.800 -0.043 0.000 2.660 266 G HA2 0.593 4.554 3.960 0.002 0.000 0.290 266 G HA3 0.593 4.554 3.960 0.002 0.000 0.290 266 G C -1.654 173.248 174.900 0.003 0.000 1.432 266 G CA -0.639 44.442 45.100 -0.033 0.000 0.807 266 G HN -0.030 nan 8.290 nan 0.000 0.485 267 I N 0.273 120.847 120.570 0.007 0.000 2.545 267 I HA 0.489 4.660 4.170 0.002 0.000 0.292 267 I C -0.626 175.523 176.117 0.053 0.000 1.040 267 I CA -0.755 60.593 61.300 0.080 0.000 1.068 267 I CB 2.392 40.434 38.000 0.070 0.000 1.251 267 I HN 0.208 nan 8.210 nan 0.000 0.424 268 I N 6.555 127.168 120.570 0.072 0.000 2.389 268 I HA 0.395 4.567 4.170 0.002 0.000 0.288 268 I C -0.784 175.367 176.117 0.057 0.000 0.999 268 I CA -0.564 60.780 61.300 0.074 0.000 1.129 268 I CB 1.601 39.650 38.000 0.082 0.000 1.288 268 I HN 0.273 nan 8.210 nan 0.000 0.444 269 L N 6.204 127.483 121.223 0.092 0.000 2.272 269 L HA 0.466 4.807 4.340 0.002 0.000 0.289 269 L C 0.465 177.406 176.870 0.119 0.000 1.032 269 L CA -0.466 54.447 54.840 0.121 0.000 0.810 269 L CB 1.671 43.838 42.059 0.181 0.000 1.205 269 L HN 0.626 nan 8.230 nan 0.000 0.422 270 T N -1.189 113.416 114.554 0.086 0.000 2.944 270 T HA 0.383 4.734 4.350 0.002 0.000 0.284 270 T C 0.368 175.124 174.700 0.092 0.000 1.010 270 T CA -0.809 61.334 62.100 0.072 0.000 1.025 270 T CB 1.404 70.290 68.868 0.029 0.000 1.079 270 T HN 0.639 nan 8.240 nan 0.000 0.516 271 K N -0.455 119.990 120.400 0.076 0.000 3.048 271 K HA -0.181 4.140 4.320 0.002 0.000 0.274 271 K C 0.844 177.509 176.600 0.108 0.000 1.098 271 K CA 0.527 56.859 56.287 0.075 0.000 0.807 271 K CB -1.572 30.966 32.500 0.063 0.000 1.217 271 K HN 0.515 nan 8.250 nan 0.000 0.477 272 L N 2.051 123.366 121.223 0.154 0.000 2.083 272 L HA -0.193 4.148 4.340 0.002 0.000 0.209 272 L C 2.250 179.211 176.870 0.151 0.000 1.083 272 L CA 2.486 57.463 54.840 0.228 0.000 0.752 272 L CB -0.294 41.977 42.059 0.354 0.000 0.899 272 L HN 0.376 nan 8.230 nan 0.000 0.433 273 D N -0.607 119.864 120.400 0.118 0.000 2.221 273 D HA -0.210 4.431 4.640 0.002 0.000 0.204 273 D C 1.634 177.924 176.300 -0.017 0.000 0.982 273 D CA 1.230 55.264 54.000 0.057 0.000 0.857 273 D CB -0.103 40.740 40.800 0.071 0.000 0.934 273 D HN 0.470 nan 8.370 nan 0.000 0.475 274 A N 0.350 123.176 122.820 0.009 0.000 2.275 274 A HA 0.016 4.337 4.320 0.002 0.000 0.212 274 A C 0.674 178.253 177.584 -0.008 0.000 1.201 274 A CA -0.078 51.956 52.037 -0.004 0.000 0.843 274 A CB -0.085 18.925 19.000 0.017 0.000 0.873 274 A HN 0.068 nan 8.150 nan 0.000 0.492 275 D N 0.574 120.973 120.400 -0.002 0.000 2.338 275 D HA 0.437 5.078 4.640 0.002 0.000 0.255 275 D C 0.658 176.945 176.300 -0.021 0.000 1.237 275 D CA 0.581 54.611 54.000 0.050 0.000 0.883 275 D CB 0.977 41.895 40.800 0.197 0.000 1.087 275 D HN 0.118 nan 8.370 nan 0.000 0.485 276 A N 4.337 127.169 122.820 0.019 0.000 2.430 276 A HA 0.207 4.528 4.320 0.002 0.000 0.243 276 A C 1.711 179.332 177.584 0.063 0.000 1.254 276 A CA -0.093 51.944 52.037 -0.000 0.000 0.914 276 A CB 0.243 19.233 19.000 -0.015 0.000 0.998 276 A HN 0.543 nan 8.150 nan 0.000 0.515 277 R N -1.834 118.738 120.500 0.120 0.000 2.107 277 R HA 0.357 4.699 4.340 0.002 0.000 0.195 277 R C 1.594 177.985 176.300 0.152 0.000 1.214 277 R CA 0.854 57.019 56.100 0.109 0.000 1.129 277 R CB 0.005 30.349 30.300 0.075 0.000 1.045 277 R HN 0.641 nan 8.270 nan 0.000 0.489 278 G N -0.336 108.589 108.800 0.208 0.000 2.225 278 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 278 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 278 G C 1.006 175.885 174.900 -0.035 0.000 0.988 278 G CA 0.479 45.646 45.100 0.111 0.000 0.625 278 G HN 0.514 nan 8.290 nan 0.000 0.527 279 G N 0.765 109.566 108.800 0.001 0.000 2.442 279 G HA2 0.162 4.123 3.960 0.002 0.000 0.219 279 G HA3 0.162 4.123 3.960 0.002 0.000 0.219 279 G C 1.961 176.867 174.900 0.011 0.000 1.141 279 G CA 2.762 47.852 45.100 -0.016 0.000 0.763 279 G HN 1.629 nan 8.290 nan 0.000 0.554 280 A N 1.057 123.907 122.820 0.050 0.000 1.897 280 A HA 0.393 4.715 4.320 0.002 0.000 0.215 280 A C 2.817 180.453 177.584 0.087 0.000 1.181 280 A CA 1.987 54.064 52.037 0.067 0.000 0.620 280 A CB -0.771 18.283 19.000 0.091 0.000 0.821 280 A HN 0.774 nan 8.150 nan 0.000 0.443 281 A N -0.409 122.493 122.820 0.137 0.000 1.940 281 A HA -0.063 4.258 4.320 0.002 0.000 0.219 281 A C 2.092 179.755 177.584 0.132 0.000 1.176 281 A CA 1.746 53.905 52.037 0.204 0.000 0.631 281 A CB -0.553 18.694 19.000 0.411 0.000 0.814 281 A HN 0.772 nan 8.150 nan 0.000 0.446 282 L N -0.714 120.569 121.223 0.101 0.000 2.217 282 L HA 0.018 4.360 4.340 0.002 0.000 0.211 282 L C 2.162 179.031 176.870 -0.002 0.000 1.107 282 L CA 2.317 57.195 54.840 0.063 0.000 0.783 282 L CB -0.283 41.782 42.059 0.010 0.000 0.919 282 L HN 0.218 nan 8.230 nan 0.000 0.442 283 S N -0.827 114.877 115.700 0.006 0.000 2.456 283 S HA 0.073 4.545 4.470 0.002 0.000 0.224 283 S C 1.869 176.487 174.600 0.031 0.000 1.035 283 S CA 0.816 59.022 58.200 0.010 0.000 0.940 283 S CB -0.173 63.032 63.200 0.007 0.000 0.799 283 S HN 0.520 nan 8.310 nan 0.000 0.508 284 I N 1.251 121.825 120.570 0.007 0.000 2.226 284 I HA -0.203 3.968 4.170 0.002 0.000 0.245 284 I C 2.447 178.544 176.117 -0.034 0.000 1.100 284 I CA 1.274 62.567 61.300 -0.011 0.000 1.374 284 I CB -0.197 37.806 38.000 0.006 0.000 1.057 284 I HN 0.301 nan 8.210 nan 0.000 0.413 285 S N -0.289 115.376 115.700 -0.057 0.000 2.355 285 S HA -0.299 4.172 4.470 0.002 0.000 0.222 285 S C 2.140 176.726 174.600 -0.022 0.000 1.031 285 S CA 1.560 59.715 58.200 -0.076 0.000 0.993 285 S CB -0.660 62.458 63.200 -0.137 0.000 0.859 285 S HN 0.644 nan 8.310 nan 0.000 0.453 286 Y N 1.837 122.088 120.300 -0.081 0.000 2.165 286 Y HA -0.123 4.428 4.550 0.002 0.000 0.286 286 Y C 2.192 178.059 175.900 -0.055 0.000 1.155 286 Y CA 1.967 60.032 58.100 -0.058 0.000 1.164 286 Y CB -0.435 37.997 38.460 -0.046 0.000 0.978 286 Y HN 0.148 nan 8.280 nan 0.000 0.513 287 V N -0.300 119.685 119.914 0.118 0.000 2.427 287 V HA -0.257 3.865 4.120 0.002 0.000 0.248 287 V C 1.878 177.930 176.094 -0.069 0.000 1.051 287 V CA 1.873 64.200 62.300 0.044 0.000 1.048 287 V CB -0.445 31.408 31.823 0.049 0.000 0.666 287 V HN 0.366 nan 8.190 nan 0.000 0.456 288 I N -0.551 119.966 120.570 -0.089 0.000 3.783 288 I HA 0.136 4.308 4.170 0.002 0.000 0.310 288 I C 0.769 176.816 176.117 -0.116 0.000 1.274 288 I CA 0.359 61.595 61.300 -0.107 0.000 1.294 288 I CB -0.080 37.843 38.000 -0.128 0.000 1.051 288 I HN 0.331 nan 8.210 nan 0.000 0.435 289 D N 1.092 121.406 120.400 -0.143 0.000 2.718 289 D HA -0.168 4.474 4.640 0.002 0.000 0.242 289 D C -0.327 175.910 176.300 -0.105 0.000 1.123 289 D CA 0.862 54.771 54.000 -0.151 0.000 0.690 289 D CB -0.832 39.872 40.800 -0.159 0.000 1.059 289 D HN 0.364 nan 8.370 nan 0.000 0.429 290 A N 0.265 123.028 122.820 -0.096 0.000 2.515 290 A HA 0.782 5.104 4.320 0.002 0.000 0.298 290 A C -2.875 174.654 177.584 -0.092 0.000 1.059 290 A CA -1.311 50.678 52.037 -0.080 0.000 0.698 290 A CB 1.991 20.950 19.000 -0.068 0.000 1.289 290 A HN 0.049 nan 8.150 nan 0.000 0.404 291 P HA 0.381 nan 4.420 nan 0.000 0.275 291 P C -0.581 176.615 177.300 -0.173 0.000 1.228 291 P CA -0.023 63.008 63.100 -0.115 0.000 0.786 291 P CB 0.417 32.077 31.700 -0.066 0.000 0.927 292 I N 2.959 123.323 120.570 -0.344 0.000 2.452 292 I HA 0.030 4.201 4.170 0.002 0.000 0.287 292 I C 1.591 177.528 176.117 -0.300 0.000 1.079 292 I CA 0.079 61.110 61.300 -0.449 0.000 1.387 292 I CB 0.219 37.606 38.000 -1.021 0.000 1.404 292 I HN 0.281 nan 8.210 nan 0.000 0.522 293 L N 6.070 127.214 121.223 -0.132 0.000 2.200 293 L HA 0.252 4.593 4.340 0.002 0.000 0.200 293 L C -0.061 176.597 176.870 -0.354 0.000 1.072 293 L CA 0.739 55.486 54.840 -0.154 0.000 0.787 293 L CB -0.000 42.063 42.059 0.007 0.000 0.957 293 L HN 0.368 nan 8.230 nan 0.000 0.459 294 F N -0.706 119.203 119.950 -0.069 0.000 2.599 294 F HA 0.552 5.081 4.527 0.003 0.000 0.311 294 F C -0.394 175.408 175.800 0.003 0.000 1.076 294 F CA -1.251 56.709 58.000 -0.068 0.000 0.937 294 F CB 2.008 40.904 39.000 -0.172 0.000 1.282 294 F HN -0.392 nan 8.300 nan 0.000 0.460 295 V N -0.415 119.625 119.914 0.210 0.000 2.769 295 V HA 0.966 5.088 4.120 0.002 0.000 0.312 295 V C -0.278 175.885 176.094 0.115 0.000 1.061 295 V CA -0.870 61.538 62.300 0.180 0.000 0.931 295 V CB 1.379 33.349 31.823 0.245 0.000 1.010 295 V HN 0.938 nan 8.190 nan 0.000 0.433 296 G N 1.539 110.404 108.800 0.108 0.000 2.329 296 G HA2 0.544 4.505 3.960 0.002 0.000 0.309 296 G HA3 0.544 4.505 3.960 0.002 0.000 0.309 296 G C 0.055 174.999 174.900 0.073 0.000 1.110 296 G CA 0.081 45.222 45.100 0.069 0.000 0.923 296 G HN 1.894 nan 8.290 nan 0.000 0.430 297 V N 0.639 120.581 119.914 0.048 0.000 2.909 297 V HA 0.796 4.918 4.120 0.002 0.000 0.362 297 V C 0.558 176.676 176.094 0.039 0.000 1.356 297 V CA 0.134 62.468 62.300 0.057 0.000 1.195 297 V CB -0.265 31.587 31.823 0.047 0.000 1.256 297 V HN 1.314 nan 8.190 nan 0.000 0.567 298 G N 0.209 109.025 108.800 0.025 0.000 2.324 298 G HA2 0.302 4.263 3.960 0.002 0.000 0.293 298 G HA3 0.302 4.263 3.960 0.002 0.000 0.293 298 G C -0.683 174.208 174.900 -0.014 0.000 1.297 298 G CA -0.021 45.085 45.100 0.009 0.000 0.853 298 G HN 0.067 nan 8.290 nan 0.000 0.535 299 Q N -0.774 119.004 119.800 -0.036 0.000 2.352 299 Q HA 0.286 4.628 4.340 0.002 0.000 0.212 299 Q C 1.415 177.332 176.000 -0.137 0.000 0.888 299 Q CA 0.385 56.141 55.803 -0.079 0.000 0.934 299 Q CB 1.049 29.743 28.738 -0.073 0.000 1.093 299 Q HN 0.763 nan 8.270 nan 0.000 0.523 300 G N -0.914 107.831 108.800 -0.092 0.000 2.539 300 G HA2 -0.006 3.955 3.960 0.002 0.000 0.258 300 G HA3 -0.006 3.955 3.960 0.002 0.000 0.258 300 G C -0.361 174.500 174.900 -0.065 0.000 1.202 300 G CA -0.343 44.696 45.100 -0.101 0.000 0.851 300 G HN 0.098 nan 8.290 nan 0.000 0.556 301 Y N -0.068 120.224 120.300 -0.013 0.000 2.207 301 Y HA -0.084 4.467 4.550 0.002 0.000 0.287 301 Y C 2.273 178.205 175.900 0.054 0.000 1.156 301 Y CA 1.647 59.750 58.100 0.005 0.000 1.182 301 Y CB 0.143 38.608 38.460 0.008 0.000 0.979 301 Y HN 0.402 nan 8.280 nan 0.000 0.521 302 D N -0.732 119.798 120.400 0.216 0.000 2.336 302 D HA -0.041 4.601 4.640 0.002 0.000 0.229 302 D C 0.712 177.091 176.300 0.132 0.000 1.061 302 D CA 0.494 54.606 54.000 0.186 0.000 0.875 302 D CB -0.175 40.714 40.800 0.148 0.000 0.904 302 D HN 0.327 nan 8.370 nan 0.000 0.525 303 D N -0.087 120.370 120.400 0.095 0.000 2.339 303 D HA 0.020 4.661 4.640 0.002 0.000 0.217 303 D C 0.296 176.628 176.300 0.053 0.000 1.050 303 D CA -0.128 53.904 54.000 0.054 0.000 0.856 303 D CB 0.456 41.271 40.800 0.024 0.000 0.922 303 D HN 0.133 nan 8.370 nan 0.000 0.518 304 L N 2.587 123.858 121.223 0.079 0.000 2.282 304 L HA 0.208 4.550 4.340 0.002 0.000 0.287 304 L C -0.232 176.721 176.870 0.138 0.000 1.075 304 L CA -0.164 54.718 54.840 0.071 0.000 0.839 304 L CB 0.027 42.076 42.059 -0.015 0.000 1.219 304 L HN -0.286 nan 8.230 nan 0.000 0.434 305 R N 5.333 125.901 120.500 0.114 0.000 2.407 305 R HA 0.514 4.855 4.340 0.002 0.000 0.303 305 R C -2.507 173.792 176.300 -0.002 0.000 0.981 305 R CA -2.236 53.901 56.100 0.060 0.000 0.905 305 R CB 0.734 30.973 30.300 -0.101 0.000 1.099 305 R HN 0.362 nan 8.270 nan 0.000 0.459 306 P HA -0.057 nan 4.420 nan 0.000 0.265 306 P C -0.532 176.618 177.300 -0.251 0.000 1.187 306 P CA 0.086 62.878 63.100 -0.512 0.000 0.766 306 P CB 0.237 31.745 31.700 -0.321 0.000 0.820 307 F N 2.957 122.689 119.950 -0.363 0.000 2.410 307 F HA 0.243 4.773 4.527 0.004 0.000 0.348 307 F C 0.255 176.007 175.800 -0.080 0.000 1.106 307 F CA -0.128 57.767 58.000 -0.175 0.000 1.163 307 F CB 0.693 39.615 39.000 -0.129 0.000 1.129 307 F HN 0.277 nan 8.300 nan 0.000 0.516 308 E N 6.162 125.870 120.200 -0.821 0.000 2.185 308 E HA 0.122 4.474 4.350 0.002 0.000 0.261 308 E C 0.502 176.671 176.600 -0.719 0.000 0.879 308 E CA -0.683 55.397 56.400 -0.534 0.000 0.756 308 E CB 1.870 31.470 29.700 -0.168 0.000 1.152 308 E HN 0.664 nan 8.360 nan 0.000 0.416 309 K N 3.239 123.376 120.400 -0.438 0.000 2.059 309 K HA -0.259 4.062 4.320 0.002 0.000 0.212 309 K C 0.992 177.633 176.600 0.069 0.000 1.050 309 K CA 1.612 57.851 56.287 -0.080 0.000 0.927 309 K CB 0.246 32.807 32.500 0.101 0.000 0.714 309 K HN 0.436 nan 8.250 nan 0.000 0.447 310 E N 0.064 120.298 120.200 0.057 0.000 2.058 310 E HA -0.230 4.121 4.350 0.002 0.000 0.194 310 E C 1.681 178.375 176.600 0.156 0.000 0.997 310 E CA 1.349 57.813 56.400 0.106 0.000 0.801 310 E CB -0.763 28.986 29.700 0.082 0.000 0.746 310 E HN 0.562 nan 8.360 nan 0.000 0.450 311 W N 0.913 122.196 121.300 -0.028 0.000 2.321 311 W HA -0.245 4.416 4.660 0.001 0.000 0.306 311 W C 2.156 178.743 176.519 0.114 0.000 1.217 311 W CA 1.661 59.013 57.345 0.013 0.000 1.257 311 W CB -0.578 28.858 29.460 -0.042 0.000 1.145 311 W HN 0.036 nan 8.180 nan 0.000 0.509 312 F N 0.480 120.496 119.950 0.110 0.000 2.134 312 F HA -0.192 4.336 4.527 0.002 0.000 0.299 312 F C 2.246 178.043 175.800 -0.005 0.000 1.097 312 F CA 2.095 60.141 58.000 0.076 0.000 1.264 312 F CB -0.668 38.517 39.000 0.308 0.000 1.001 312 F HN -0.202 nan 8.300 nan 0.000 0.479 313 L N -0.423 120.947 121.223 0.245 0.000 2.093 313 L HA -0.207 4.135 4.340 0.002 0.000 0.208 313 L C 2.295 179.262 176.870 0.162 0.000 1.085 313 L CA 1.486 56.473 54.840 0.245 0.000 0.755 313 L CB -0.662 41.556 42.059 0.264 0.000 0.904 313 L HN 0.149 nan 8.230 nan 0.000 0.435 314 E N -0.435 119.781 120.200 0.026 0.000 2.077 314 E HA -0.183 4.168 4.350 0.002 0.000 0.193 314 E C 2.300 178.828 176.600 -0.120 0.000 0.989 314 E CA 0.668 57.051 56.400 -0.028 0.000 0.800 314 E CB 0.078 29.734 29.700 -0.073 0.000 0.746 314 E HN 0.256 nan 8.360 nan 0.000 0.452 315 R N 0.405 120.725 120.500 -0.299 0.000 2.152 315 R HA -0.072 4.269 4.340 0.002 0.000 0.232 315 R C 2.160 178.391 176.300 -0.115 0.000 1.117 315 R CA 0.870 56.782 56.100 -0.314 0.000 0.981 315 R CB -0.473 29.484 30.300 -0.571 0.000 0.870 315 R HN 0.330 nan 8.270 nan 0.000 0.451 316 I N -0.870 119.622 120.570 -0.130 0.000 2.333 316 I HA -0.163 4.008 4.170 0.002 0.000 0.246 316 I C 1.503 177.398 176.117 -0.371 0.000 1.106 316 I CA 1.161 62.288 61.300 -0.288 0.000 1.411 316 I CB -0.105 37.587 38.000 -0.514 0.000 1.082 316 I HN -0.033 nan 8.210 nan 0.000 0.420 317 F N 0.105 120.035 119.950 -0.032 0.000 2.298 317 F HA 0.401 4.930 4.527 0.003 0.000 0.282 317 F C 1.215 177.002 175.800 -0.023 0.000 1.045 317 F CA 0.771 58.761 58.000 -0.016 0.000 1.280 317 F CB -0.359 38.638 39.000 -0.005 0.000 1.114 317 F HN 0.024 nan 8.300 nan 0.000 0.546 318 G N 0.000 108.893 108.800 0.156 0.000 5.446 318 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 318 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 318 G CA 0.000 45.139 45.100 0.066 0.000 0.502 318 G HN 0.000 nan 8.290 nan 0.000 0.925