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 3cpr_1_A DATA FIRST_RESID 3 DATA SEQUENCE ITSTGLTAKT GVEHFGTVGV AMVTPFTESG DIDIAAGREV AAYLVDKGLD DATA SEQUENCE SLVLAGTTGE SPTTTAAEKL ELLKAVREEV GDRAKLIAGV GTNNTRTSVE DATA SEQUENCE LAEAAASAGA DGLLVVTPYY SKPSQEGLLA HFGAIAAATE VPICLYDIPG DATA SEQUENCE RSGIPIESDT MRRLSELPTI LAVXDAKGDL VAATSLIKET GLAWYSGDDP DATA SEQUENCE LNLVWLALGG SGFISVIGHA APTALRELYT SFEEGDLVRA REINAKLSPL DATA SEQUENCE VAAQGRLGGV SLAKAALRLQ GINVGDPRLP IMAPNEQELE ALREDMKKAG DATA SEQUENCE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.118 176.117 0.001 0.000 1.063 3 I CA 0.000 61.300 61.300 0.000 0.000 1.566 3 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 4 T N 5.040 119.595 114.554 0.002 0.000 3.193 4 T HA 0.607 4.952 4.350 -0.008 0.000 0.332 4 T C -1.171 173.531 174.700 0.004 0.000 1.208 4 T CA -0.556 61.547 62.100 0.004 0.000 1.080 4 T CB 1.574 70.445 68.868 0.005 0.000 1.180 4 T HN 0.596 nan 8.240 nan 0.000 0.469 5 S N 1.451 117.155 115.700 0.006 0.000 2.542 5 S HA 0.451 4.916 4.470 -0.008 0.000 0.245 5 S C -0.056 174.548 174.600 0.007 0.000 1.325 5 S CA -0.799 57.404 58.200 0.005 0.000 1.176 5 S CB 0.540 63.743 63.200 0.005 0.000 1.045 5 S HN 0.564 nan 8.310 nan 0.000 0.481 6 T N 3.597 118.153 114.554 0.004 0.000 2.799 6 T HA 0.476 4.822 4.350 -0.008 0.000 0.296 6 T C 1.045 175.743 174.700 -0.004 0.000 0.947 6 T CA 0.059 62.162 62.100 0.005 0.000 1.141 6 T CB 0.605 69.475 68.868 0.004 0.000 0.891 6 T HN 0.795 nan 8.240 nan 0.000 0.533 7 G N 1.484 110.285 108.800 0.001 0.000 2.532 7 G HA2 0.478 4.434 3.960 -0.008 0.000 0.291 7 G HA3 0.478 4.434 3.960 -0.008 0.000 0.291 7 G C 0.832 175.712 174.900 -0.033 0.000 1.349 7 G CA -0.868 44.219 45.100 -0.022 0.000 1.038 7 G HN 0.718 nan 8.290 nan 0.000 0.518 8 L N -0.261 120.913 121.223 -0.081 0.000 2.492 8 L HA 0.122 4.458 4.340 -0.008 0.000 0.223 8 L C 0.889 177.811 176.870 0.087 0.000 1.132 8 L CA 0.501 55.283 54.840 -0.098 0.000 0.850 8 L CB -0.380 41.457 42.059 -0.371 0.000 0.966 8 L HN 0.276 nan 8.230 nan 0.000 0.454 9 T N 0.992 115.614 114.554 0.112 0.000 2.845 9 T HA 0.517 4.862 4.350 -0.008 0.000 0.288 9 T C 0.412 175.171 174.700 0.099 0.000 0.980 9 T CA -0.557 61.639 62.100 0.160 0.000 1.071 9 T CB 1.854 70.726 68.868 0.006 0.000 0.941 9 T HN 0.198 nan 8.240 nan 0.000 0.487 10 A N 2.908 125.779 122.820 0.084 0.000 2.498 10 A HA 0.269 4.585 4.320 -0.008 0.000 0.239 10 A C 1.111 178.729 177.584 0.057 0.000 1.068 10 A CA -0.162 51.908 52.037 0.056 0.000 0.766 10 A CB 0.211 19.232 19.000 0.035 0.000 1.003 10 A HN 0.678 nan 8.150 nan 0.000 0.497 11 K N 1.256 121.690 120.400 0.058 0.000 2.358 11 K HA 0.088 4.403 4.320 -0.008 0.000 0.197 11 K C 0.222 176.861 176.600 0.064 0.000 1.025 11 K CA 0.232 56.558 56.287 0.065 0.000 1.104 11 K CB -0.231 32.305 32.500 0.060 0.000 0.855 11 K HN 0.737 nan 8.250 nan 0.000 0.531 12 T N 1.089 115.678 114.554 0.059 0.000 2.849 12 T HA 0.099 4.444 4.350 -0.008 0.000 0.289 12 T C 1.239 176.024 174.700 0.143 0.000 1.010 12 T CA 1.164 63.316 62.100 0.087 0.000 1.161 12 T CB 0.303 69.219 68.868 0.079 0.000 0.989 12 T HN 0.561 nan 8.240 nan 0.000 0.523 13 G N 1.981 110.904 108.800 0.206 0.000 2.200 13 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.268 13 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.268 13 G C 1.082 176.205 174.900 0.372 0.000 0.986 13 G CA 0.722 46.041 45.100 0.365 0.000 0.677 13 G HN 1.299 nan 8.290 nan 0.000 0.532 14 V N -2.718 117.324 119.914 0.214 0.000 3.078 14 V HA 0.103 4.219 4.120 -0.008 0.000 0.265 14 V C 2.019 178.118 176.094 0.009 0.000 1.122 14 V CA 2.154 64.555 62.300 0.169 0.000 1.141 14 V CB -0.072 31.807 31.823 0.093 0.000 0.735 14 V HN 0.304 nan 8.190 nan 0.000 0.498 15 E N 0.063 120.192 120.200 -0.119 0.000 2.482 15 E HA -0.016 4.330 4.350 -0.008 0.000 0.196 15 E C 1.651 177.939 176.600 -0.519 0.000 1.047 15 E CA 0.801 57.012 56.400 -0.315 0.000 0.869 15 E CB -0.139 29.322 29.700 -0.397 0.000 0.836 15 E HN 0.825 nan 8.360 nan 0.000 0.520 16 H N -2.131 116.819 119.070 -0.201 0.000 2.657 16 H HA 0.170 4.721 4.556 -0.008 0.000 0.262 16 H C 0.830 175.705 175.328 -0.754 0.000 0.965 16 H CA 0.334 56.049 56.048 -0.554 0.000 1.184 16 H CB 0.242 29.480 29.762 -0.873 0.000 1.443 16 H HN 0.099 nan 8.280 nan 0.000 0.462 17 F N 0.576 120.538 119.950 0.021 0.000 2.706 17 F HA 0.411 4.935 4.527 -0.004 0.000 0.313 17 F C 1.539 177.234 175.800 -0.175 0.000 1.096 17 F CA 0.320 58.224 58.000 -0.160 0.000 1.219 17 F CB 0.921 39.682 39.000 -0.398 0.000 1.051 17 F HN 0.230 nan 8.300 nan 0.000 0.568 18 G N 1.367 110.202 108.800 0.058 0.000 2.598 18 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.244 18 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.244 18 G C 0.718 175.659 174.900 0.069 0.000 1.302 18 G CA 0.467 45.570 45.100 0.004 0.000 0.903 18 G HN 0.395 nan 8.290 nan 0.000 0.575 19 T N -4.462 110.035 114.554 -0.095 0.000 3.232 19 T HA 0.493 4.839 4.350 -0.008 0.000 0.259 19 T C 0.585 175.069 174.700 -0.360 0.000 0.987 19 T CA 1.110 63.055 62.100 -0.259 0.000 1.096 19 T CB 0.298 68.739 68.868 -0.712 0.000 1.131 19 T HN 1.460 nan 8.240 nan 0.000 0.445 20 V N 2.009 121.724 119.914 -0.332 0.000 2.350 20 V HA 0.821 4.936 4.120 -0.008 0.000 0.285 20 V C 0.349 176.408 176.094 -0.059 0.000 1.014 20 V CA -0.168 62.029 62.300 -0.171 0.000 0.831 20 V CB 0.670 32.411 31.823 -0.135 0.000 1.000 20 V HN 0.886 nan 8.190 nan 0.000 0.433 21 G N 2.960 111.763 108.800 0.004 0.000 2.727 21 G HA2 0.840 4.795 3.960 -0.008 0.000 0.289 21 G HA3 0.840 4.795 3.960 -0.008 0.000 0.289 21 G C -1.233 173.654 174.900 -0.022 0.000 1.418 21 G CA -0.226 44.852 45.100 -0.036 0.000 0.818 21 G HN 1.082 nan 8.290 nan 0.000 0.486 22 V N -3.390 116.472 119.914 -0.086 0.000 3.078 22 V HA 0.891 5.007 4.120 -0.008 0.000 0.311 22 V C 0.116 176.159 176.094 -0.086 0.000 1.138 22 V CA -0.775 61.459 62.300 -0.110 0.000 1.007 22 V CB 1.556 33.186 31.823 -0.322 0.000 1.045 22 V HN 1.842 nan 8.190 nan 0.000 0.432 23 A N 4.663 127.477 122.820 -0.009 0.000 2.671 23 A HA 0.532 4.847 4.320 -0.008 0.000 0.306 23 A C 0.184 177.846 177.584 0.130 0.000 1.473 23 A CA -0.284 51.768 52.037 0.024 0.000 1.155 23 A CB -0.488 18.531 19.000 0.031 0.000 1.123 23 A HN 1.091 nan 8.150 nan 0.000 0.545 24 M N 3.444 123.085 119.600 0.067 0.000 2.249 24 M HA 0.186 4.661 4.480 -0.008 0.000 0.340 24 M C 0.542 176.958 176.300 0.193 0.000 1.166 24 M CA -0.009 55.400 55.300 0.182 0.000 1.115 24 M CB 0.534 33.164 32.600 0.049 0.000 1.606 24 M HN 0.632 nan 8.290 nan 0.000 0.448 25 V N 2.154 122.219 119.914 0.253 0.000 3.237 25 V HA 0.276 4.392 4.120 -0.008 0.000 0.305 25 V C 0.063 176.098 176.094 -0.099 0.000 1.096 25 V CA -0.433 61.846 62.300 -0.034 0.000 1.130 25 V CB 0.746 32.474 31.823 -0.159 0.000 1.048 25 V HN 0.848 nan 8.190 nan 0.000 0.484 26 T N 4.170 118.571 114.554 -0.255 0.000 2.947 26 T HA 0.436 4.782 4.350 -0.008 0.000 0.337 26 T C -2.595 171.678 174.700 -0.711 0.000 1.139 26 T CA -0.857 61.033 62.100 -0.351 0.000 0.992 26 T CB 0.994 69.689 68.868 -0.288 0.000 1.043 26 T HN 0.699 nan 8.240 nan 0.000 0.498 27 P HA 0.212 nan 4.420 nan 0.000 0.265 27 P C -0.828 176.278 177.300 -0.324 0.000 1.193 27 P CA 0.107 62.997 63.100 -0.350 0.000 0.765 27 P CB 0.286 31.906 31.700 -0.134 0.000 0.823 28 F N -0.101 119.844 119.950 -0.008 0.000 2.563 28 F HA 0.374 4.896 4.527 -0.007 0.000 0.316 28 F C 1.325 177.119 175.800 -0.010 0.000 1.076 28 F CA -0.867 57.129 58.000 -0.008 0.000 0.921 28 F CB 1.803 40.797 39.000 -0.010 0.000 1.209 28 F HN 0.196 nan 8.300 nan 0.000 0.462 29 T N -2.341 112.336 114.554 0.204 0.000 2.732 29 T HA 0.138 4.483 4.350 -0.008 0.000 0.287 29 T C 0.904 175.654 174.700 0.082 0.000 0.993 29 T CA -0.539 61.621 62.100 0.099 0.000 0.966 29 T CB 0.862 69.768 68.868 0.063 0.000 1.047 29 T HN 0.715 nan 8.240 nan 0.000 0.527 30 E N 0.221 120.448 120.200 0.046 0.000 2.171 30 E HA -0.103 4.243 4.350 -0.008 0.000 0.197 30 E C 1.747 178.359 176.600 0.020 0.000 0.997 30 E CA 1.301 57.719 56.400 0.031 0.000 0.810 30 E CB -0.157 29.553 29.700 0.017 0.000 0.738 30 E HN 0.568 nan 8.360 nan 0.000 0.467 31 S N -0.969 114.737 115.700 0.010 0.000 2.597 31 S HA 0.212 4.677 4.470 -0.008 0.000 0.224 31 S C 1.069 175.642 174.600 -0.046 0.000 0.955 31 S CA 0.403 58.595 58.200 -0.014 0.000 0.933 31 S CB 0.980 64.171 63.200 -0.016 0.000 0.788 31 S HN 0.496 nan 8.310 nan 0.000 0.488 32 G N 1.879 110.652 108.800 -0.044 0.000 2.176 32 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.253 32 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.253 32 G C -0.367 174.361 174.900 -0.286 0.000 0.979 32 G CA -0.189 44.804 45.100 -0.177 0.000 0.641 32 G HN 0.510 nan 8.290 nan 0.000 0.530 33 D N 0.067 120.408 120.400 -0.099 0.000 2.313 33 D HA 0.354 4.989 4.640 -0.008 0.000 0.247 33 D C 0.809 177.172 176.300 0.106 0.000 1.094 33 D CA -0.385 53.581 54.000 -0.057 0.000 0.925 33 D CB 1.766 42.560 40.800 -0.010 0.000 1.188 33 D HN 0.299 nan 8.370 nan 0.000 0.430 34 I N 1.082 121.743 120.570 0.151 0.000 2.752 34 I HA -0.123 4.042 4.170 -0.008 0.000 0.287 34 I C 0.037 176.267 176.117 0.187 0.000 1.188 34 I CA 0.361 61.859 61.300 0.330 0.000 1.427 34 I CB 0.504 38.646 38.000 0.237 0.000 1.365 34 I HN 0.202 nan 8.210 nan 0.000 0.585 35 D N 8.165 128.661 120.400 0.161 0.000 2.458 35 D HA 0.159 4.795 4.640 -0.008 0.000 0.258 35 D C 1.021 177.347 176.300 0.043 0.000 1.134 35 D CA -0.434 53.614 54.000 0.080 0.000 0.915 35 D CB 0.697 41.536 40.800 0.065 0.000 1.028 35 D HN 0.357 nan 8.370 nan 0.000 0.508 36 I N 2.075 122.670 120.570 0.042 0.000 2.264 36 I HA -0.243 3.922 4.170 -0.008 0.000 0.248 36 I C 2.258 178.386 176.117 0.017 0.000 1.111 36 I CA 0.992 62.309 61.300 0.028 0.000 1.382 36 I CB -1.335 36.681 38.000 0.028 0.000 1.060 36 I HN 0.393 nan 8.210 nan 0.000 0.418 37 A N 0.890 123.720 122.820 0.016 0.000 1.877 37 A HA -0.113 4.203 4.320 -0.008 0.000 0.216 37 A C 2.558 180.146 177.584 0.006 0.000 1.186 37 A CA 2.060 54.103 52.037 0.011 0.000 0.620 37 A CB -0.818 18.188 19.000 0.010 0.000 0.822 37 A HN 0.415 nan 8.150 nan 0.000 0.443 38 A N -0.633 122.188 122.820 0.001 0.000 2.015 38 A HA 0.178 4.493 4.320 -0.008 0.000 0.219 38 A C 2.326 179.904 177.584 -0.012 0.000 1.163 38 A CA 1.753 53.783 52.037 -0.011 0.000 0.646 38 A CB -1.197 17.791 19.000 -0.020 0.000 0.806 38 A HN 0.697 nan 8.150 nan 0.000 0.448 39 G N -0.308 108.487 108.800 -0.009 0.000 2.402 39 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.216 39 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.216 39 G C 1.761 176.665 174.900 0.007 0.000 1.162 39 G CA 0.782 45.878 45.100 -0.008 0.000 0.777 39 G HN 0.570 nan 8.290 nan 0.000 0.539 40 R N 0.183 120.688 120.500 0.010 0.000 2.115 40 R HA 0.023 4.358 4.340 -0.008 0.000 0.230 40 R C 2.411 178.726 176.300 0.025 0.000 1.111 40 R CA 1.116 57.225 56.100 0.015 0.000 0.976 40 R CB -0.271 30.036 30.300 0.012 0.000 0.870 40 R HN 0.534 nan 8.270 nan 0.000 0.445 41 E N 0.966 121.179 120.200 0.022 0.000 2.047 41 E HA -0.153 4.192 4.350 -0.008 0.000 0.191 41 E C 1.890 178.528 176.600 0.063 0.000 0.987 41 E CA 1.297 57.716 56.400 0.031 0.000 0.799 41 E CB 0.157 29.860 29.700 0.005 0.000 0.752 41 E HN 0.083 nan 8.360 nan 0.000 0.449 42 V N 1.488 121.429 119.914 0.046 0.000 2.343 42 V HA -0.257 3.858 4.120 -0.008 0.000 0.247 42 V C 2.546 178.720 176.094 0.134 0.000 1.051 42 V CA 1.813 64.166 62.300 0.089 0.000 1.036 42 V CB -0.807 31.050 31.823 0.056 0.000 0.654 42 V HN 0.451 nan 8.190 nan 0.000 0.451 43 A N 0.027 122.889 122.820 0.070 0.000 1.877 43 A HA -0.115 4.201 4.320 -0.008 0.000 0.216 43 A C 2.427 180.036 177.584 0.042 0.000 1.186 43 A CA 2.114 54.175 52.037 0.041 0.000 0.620 43 A CB -0.809 18.201 19.000 0.015 0.000 0.822 43 A HN 0.567 nan 8.150 nan 0.000 0.443 44 A N -1.508 121.345 122.820 0.056 0.000 1.933 44 A HA -0.080 4.235 4.320 -0.008 0.000 0.218 44 A C 2.126 179.748 177.584 0.064 0.000 1.175 44 A CA 1.663 53.726 52.037 0.045 0.000 0.628 44 A CB -0.821 18.207 19.000 0.047 0.000 0.814 44 A HN 0.761 nan 8.150 nan 0.000 0.444 45 Y N 0.715 121.008 120.300 -0.010 0.000 2.097 45 Y HA -0.216 4.328 4.550 -0.009 0.000 0.282 45 Y C 1.968 177.861 175.900 -0.012 0.000 1.152 45 Y CA 2.044 60.140 58.100 -0.007 0.000 1.136 45 Y CB -0.441 38.019 38.460 -0.000 0.000 0.975 45 Y HN 0.211 nan 8.280 nan 0.000 0.498 46 L N -0.963 120.239 121.223 -0.035 0.000 2.012 46 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 46 L C 2.376 179.150 176.870 -0.159 0.000 1.073 46 L CA 1.378 56.131 54.840 -0.143 0.000 0.748 46 L CB -0.891 41.148 42.059 -0.033 0.000 0.891 46 L HN 0.169 nan 8.230 nan 0.000 0.431 47 V N -0.427 119.429 119.914 -0.097 0.000 2.295 47 V HA -0.279 3.836 4.120 -0.008 0.000 0.246 47 V C 2.066 178.100 176.094 -0.100 0.000 1.049 47 V CA 1.876 64.125 62.300 -0.085 0.000 1.024 47 V CB -0.533 31.258 31.823 -0.055 0.000 0.648 47 V HN 0.396 nan 8.190 nan 0.000 0.447 48 D N -0.123 120.211 120.400 -0.110 0.000 2.221 48 D HA -0.123 4.512 4.640 -0.008 0.000 0.204 48 D C 2.147 178.359 176.300 -0.148 0.000 0.982 48 D CA 0.847 54.782 54.000 -0.107 0.000 0.857 48 D CB -0.149 40.597 40.800 -0.091 0.000 0.934 48 D HN 0.271 nan 8.370 nan 0.000 0.475 49 K N -0.840 119.420 120.400 -0.234 0.000 2.432 49 K HA 0.106 4.421 4.320 -0.008 0.000 0.196 49 K C 1.433 177.957 176.600 -0.127 0.000 1.038 49 K CA 0.805 56.953 56.287 -0.232 0.000 0.986 49 K CB 0.778 33.054 32.500 -0.374 0.000 0.782 49 K HN 0.261 nan 8.250 nan 0.000 0.485 50 G N 0.211 108.949 108.800 -0.103 0.000 2.485 50 G HA2 -0.142 3.814 3.960 -0.008 0.000 0.181 50 G HA3 -0.142 3.814 3.960 -0.008 0.000 0.181 50 G C -0.003 174.858 174.900 -0.066 0.000 0.999 50 G CA -0.544 44.517 45.100 -0.064 0.000 0.721 50 G HN 0.102 nan 8.290 nan 0.000 0.486 51 L N 2.020 123.195 121.223 -0.079 0.000 2.426 51 L HA 0.427 4.763 4.340 -0.008 0.000 0.271 51 L C 0.794 177.614 176.870 -0.083 0.000 1.169 51 L CA 0.465 55.258 54.840 -0.077 0.000 0.836 51 L CB 0.765 42.775 42.059 -0.082 0.000 1.112 51 L HN 0.367 nan 8.230 nan 0.000 0.465 52 D N -0.455 119.888 120.400 -0.094 0.000 2.535 52 D HA 0.117 4.752 4.640 -0.008 0.000 0.229 52 D C -0.003 176.245 176.300 -0.088 0.000 1.238 52 D CA -0.146 53.799 54.000 -0.092 0.000 0.824 52 D CB 0.842 41.578 40.800 -0.107 0.000 1.045 52 D HN 0.303 nan 8.370 nan 0.000 0.500 53 S N -0.364 115.285 115.700 -0.085 0.000 2.537 53 S HA 0.686 5.151 4.470 -0.008 0.000 0.271 53 S C -2.097 172.455 174.600 -0.080 0.000 1.148 53 S CA -0.768 57.382 58.200 -0.083 0.000 0.868 53 S CB 0.837 63.980 63.200 -0.095 0.000 1.115 53 S HN 0.180 nan 8.310 nan 0.000 0.461 54 L N 3.320 124.499 121.223 -0.073 0.000 2.470 54 L HA 0.584 4.919 4.340 -0.008 0.000 0.268 54 L C -1.037 175.799 176.870 -0.058 0.000 0.964 54 L CA -0.917 53.883 54.840 -0.067 0.000 0.839 54 L CB 2.201 44.227 42.059 -0.054 0.000 1.276 54 L HN 0.442 nan 8.230 nan 0.000 0.403 55 V N 4.659 124.537 119.914 -0.060 0.000 2.383 55 V HA 0.409 4.524 4.120 -0.008 0.000 0.275 55 V C 0.087 176.168 176.094 -0.022 0.000 1.036 55 V CA -0.271 61.998 62.300 -0.050 0.000 0.889 55 V CB 1.557 33.332 31.823 -0.081 0.000 0.985 55 V HN 0.472 nan 8.190 nan 0.000 0.459 56 L N 4.306 125.523 121.223 -0.010 0.000 2.317 56 L HA 0.691 5.027 4.340 -0.008 0.000 0.281 56 L C 0.830 177.712 176.870 0.019 0.000 1.024 56 L CA -0.518 54.325 54.840 0.005 0.000 0.810 56 L CB 1.475 43.536 42.059 0.004 0.000 1.240 56 L HN 0.831 nan 8.230 nan 0.000 0.427 57 A N 1.967 124.804 122.820 0.028 0.000 2.996 57 A HA -0.100 4.216 4.320 -0.008 0.000 0.257 57 A C 0.628 178.246 177.584 0.056 0.000 1.394 57 A CA 0.620 52.685 52.037 0.045 0.000 0.820 57 A CB -2.278 16.752 19.000 0.051 0.000 1.054 57 A HN 0.966 nan 8.150 nan 0.000 0.619 58 G N -1.609 107.219 108.800 0.047 0.000 2.531 58 G HA2 0.508 4.463 3.960 -0.008 0.000 0.281 58 G HA3 0.508 4.463 3.960 -0.008 0.000 0.281 58 G C 1.001 175.951 174.900 0.083 0.000 1.382 58 G CA 0.704 45.842 45.100 0.064 0.000 1.045 58 G HN 0.675 nan 8.290 nan 0.000 0.533 59 T N 0.205 114.834 114.554 0.124 0.000 2.652 59 T HA -0.152 4.193 4.350 -0.008 0.000 0.267 59 T C 2.561 177.296 174.700 0.058 0.000 1.039 59 T CA 2.118 64.278 62.100 0.100 0.000 1.153 59 T CB -0.577 68.382 68.868 0.151 0.000 0.863 59 T HN 0.428 nan 8.240 nan 0.000 0.428 60 T N 1.068 115.658 114.554 0.061 0.000 2.929 60 T HA 0.017 4.362 4.350 -0.008 0.000 0.271 60 T C 1.975 176.678 174.700 0.004 0.000 1.085 60 T CA 1.076 63.194 62.100 0.030 0.000 1.125 60 T CB -0.475 68.432 68.868 0.066 0.000 0.874 60 T HN 0.529 nan 8.240 nan 0.000 0.494 61 G N 0.562 109.376 108.800 0.023 0.000 3.088 61 G HA2 0.146 4.101 3.960 -0.008 0.000 0.212 61 G HA3 0.146 4.101 3.960 -0.008 0.000 0.212 61 G C 0.104 175.011 174.900 0.012 0.000 1.173 61 G CA -0.297 44.805 45.100 0.002 0.000 0.779 61 G HN 0.559 nan 8.290 nan 0.000 0.540 62 E N -0.076 120.142 120.200 0.029 0.000 2.320 62 E HA -0.258 4.088 4.350 -0.008 0.000 0.234 62 E C 1.752 178.400 176.600 0.081 0.000 1.183 62 E CA 0.233 56.672 56.400 0.066 0.000 0.713 62 E CB -1.494 28.284 29.700 0.130 0.000 1.226 62 E HN 0.637 nan 8.360 nan 0.000 0.382 63 S N -1.501 114.232 115.700 0.056 0.000 2.419 63 S HA -0.112 4.353 4.470 -0.008 0.000 0.235 63 S C -0.773 173.850 174.600 0.039 0.000 1.019 63 S CA 0.952 59.188 58.200 0.059 0.000 0.982 63 S CB -0.481 62.759 63.200 0.066 0.000 0.789 63 S HN 0.223 nan 8.310 nan 0.000 0.490 64 P HA 0.051 nan 4.420 nan 0.000 0.222 64 P C 1.403 178.703 177.300 -0.001 0.000 1.153 64 P CA 1.385 64.470 63.100 -0.025 0.000 0.798 64 P CB -0.272 31.379 31.700 -0.082 0.000 0.796 65 T N -5.167 109.402 114.554 0.025 0.000 3.105 65 T HA 0.133 4.479 4.350 -0.008 0.000 0.253 65 T C 0.581 175.293 174.700 0.020 0.000 1.047 65 T CA -0.161 61.947 62.100 0.013 0.000 0.944 65 T CB -0.954 67.920 68.868 0.010 0.000 1.016 65 T HN 0.079 nan 8.240 nan 0.000 0.544 66 T N 0.875 115.468 114.554 0.065 0.000 2.895 66 T HA 0.602 4.947 4.350 -0.008 0.000 0.283 66 T C 0.280 175.009 174.700 0.048 0.000 1.014 66 T CA -0.574 61.572 62.100 0.077 0.000 1.037 66 T CB 1.575 70.532 68.868 0.149 0.000 1.006 66 T HN 0.324 nan 8.240 nan 0.000 0.468 67 T N -0.433 114.141 114.554 0.035 0.000 2.816 67 T HA 0.543 4.889 4.350 -0.008 0.000 0.282 67 T C 1.793 176.516 174.700 0.038 0.000 0.993 67 T CA -0.385 61.731 62.100 0.028 0.000 0.994 67 T CB 0.568 69.445 68.868 0.014 0.000 1.025 67 T HN 0.882 nan 8.240 nan 0.000 0.529 68 A N 0.997 123.837 122.820 0.034 0.000 1.933 68 A HA 0.168 4.484 4.320 -0.008 0.000 0.218 68 A C 2.615 180.218 177.584 0.032 0.000 1.175 68 A CA 1.813 53.871 52.037 0.035 0.000 0.628 68 A CB -1.517 17.501 19.000 0.030 0.000 0.814 68 A HN 1.227 nan 8.150 nan 0.000 0.444 69 A N -0.268 122.569 122.820 0.027 0.000 1.898 69 A HA -0.135 4.181 4.320 -0.008 0.000 0.216 69 A C 1.903 179.507 177.584 0.033 0.000 1.181 69 A CA 1.539 53.591 52.037 0.025 0.000 0.620 69 A CB -0.496 18.515 19.000 0.019 0.000 0.819 69 A HN 0.616 nan 8.150 nan 0.000 0.442 70 E N -0.041 120.184 120.200 0.042 0.000 2.110 70 E HA -0.204 4.142 4.350 -0.008 0.000 0.193 70 E C 2.047 178.684 176.600 0.062 0.000 0.988 70 E CA 1.425 57.862 56.400 0.061 0.000 0.804 70 E CB -0.129 29.621 29.700 0.083 0.000 0.745 70 E HN 0.592 nan 8.360 nan 0.000 0.458 71 K N 0.465 120.899 120.400 0.057 0.000 1.985 71 K HA -0.165 4.151 4.320 -0.008 0.000 0.210 71 K C 2.221 178.844 176.600 0.037 0.000 1.047 71 K CA 0.964 57.282 56.287 0.051 0.000 0.932 71 K CB -0.293 32.237 32.500 0.050 0.000 0.716 71 K HN 0.025 nan 8.250 nan 0.000 0.439 72 L N 2.092 123.334 121.223 0.032 0.000 2.079 72 L HA -0.217 4.118 4.340 -0.008 0.000 0.210 72 L C 2.199 179.082 176.870 0.021 0.000 1.081 72 L CA 1.807 56.661 54.840 0.023 0.000 0.752 72 L CB -0.423 41.648 42.059 0.020 0.000 0.896 72 L HN 0.221 nan 8.230 nan 0.000 0.433 73 E N -0.957 119.258 120.200 0.026 0.000 2.051 73 E HA -0.269 4.077 4.350 -0.008 0.000 0.192 73 E C 2.187 178.802 176.600 0.025 0.000 0.991 73 E CA 1.504 57.919 56.400 0.025 0.000 0.799 73 E CB -0.278 29.441 29.700 0.032 0.000 0.748 73 E HN 0.436 nan 8.360 nan 0.000 0.449 74 L N 0.802 122.043 121.223 0.030 0.000 2.046 74 L HA -0.145 4.190 4.340 -0.008 0.000 0.208 74 L C 2.254 179.133 176.870 0.014 0.000 1.077 74 L CA 1.393 56.247 54.840 0.023 0.000 0.747 74 L CB -0.696 41.378 42.059 0.026 0.000 0.896 74 L HN 0.296 nan 8.230 nan 0.000 0.432 75 L N -0.128 121.104 121.223 0.014 0.000 1.989 75 L HA -0.246 4.090 4.340 -0.008 0.000 0.211 75 L C 2.463 179.336 176.870 0.003 0.000 1.071 75 L CA 1.976 56.820 54.840 0.007 0.000 0.749 75 L CB -0.864 41.200 42.059 0.009 0.000 0.890 75 L HN 0.274 nan 8.230 nan 0.000 0.431 76 K N -0.604 119.800 120.400 0.006 0.000 2.097 76 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 76 K C 2.040 178.642 176.600 0.003 0.000 1.049 76 K CA 1.267 57.556 56.287 0.003 0.000 0.933 76 K CB -0.370 32.133 32.500 0.005 0.000 0.717 76 K HN 0.516 nan 8.250 nan 0.000 0.442 77 A N 1.068 123.892 122.820 0.007 0.000 1.873 77 A HA -0.103 4.213 4.320 -0.008 0.000 0.215 77 A C 2.377 179.964 177.584 0.004 0.000 1.186 77 A CA 1.270 53.311 52.037 0.007 0.000 0.616 77 A CB -0.576 18.431 19.000 0.011 0.000 0.823 77 A HN 0.061 nan 8.150 nan 0.000 0.442 78 V N -0.012 119.903 119.914 0.002 0.000 2.427 78 V HA -0.226 3.890 4.120 -0.008 0.000 0.248 78 V C 2.614 178.704 176.094 -0.006 0.000 1.051 78 V CA 2.170 64.470 62.300 -0.001 0.000 1.048 78 V CB -0.819 31.002 31.823 -0.003 0.000 0.666 78 V HN 0.661 nan 8.190 nan 0.000 0.456 79 R N 0.318 120.813 120.500 -0.008 0.000 2.091 79 R HA -0.211 4.125 4.340 -0.008 0.000 0.238 79 R C 2.254 178.548 176.300 -0.010 0.000 1.136 79 R CA 2.049 58.141 56.100 -0.012 0.000 0.959 79 R CB -0.209 30.084 30.300 -0.012 0.000 0.856 79 R HN 0.627 nan 8.270 nan 0.000 0.437 80 E N -0.439 119.758 120.200 -0.006 0.000 2.153 80 E HA -0.222 4.123 4.350 -0.008 0.000 0.194 80 E C 1.785 178.383 176.600 -0.004 0.000 0.988 80 E CA 1.230 57.627 56.400 -0.005 0.000 0.811 80 E CB 0.041 29.740 29.700 -0.001 0.000 0.746 80 E HN 0.341 nan 8.360 nan 0.000 0.466 81 E N 0.460 120.658 120.200 -0.003 0.000 2.021 81 E HA -0.107 4.239 4.350 -0.008 0.000 0.189 81 E C 1.641 178.238 176.600 -0.005 0.000 0.980 81 E CA 1.369 57.768 56.400 -0.001 0.000 0.803 81 E CB 0.382 30.085 29.700 0.004 0.000 0.766 81 E HN 0.159 nan 8.360 nan 0.000 0.449 82 V N -2.029 117.879 119.914 -0.009 0.000 3.070 82 V HA 0.532 4.648 4.120 -0.008 0.000 0.345 82 V C 1.429 177.509 176.094 -0.024 0.000 1.403 82 V CA 0.321 62.611 62.300 -0.016 0.000 1.155 82 V CB 0.231 32.043 31.823 -0.018 0.000 1.140 82 V HN 0.222 nan 8.190 nan 0.000 0.505 83 G N 0.948 109.735 108.800 -0.022 0.000 2.432 83 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.219 83 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.219 83 G C 0.820 175.702 174.900 -0.031 0.000 1.135 83 G CA 1.212 46.295 45.100 -0.027 0.000 0.767 83 G HN 0.578 nan 8.290 nan 0.000 0.550 84 D N -0.577 119.807 120.400 -0.026 0.000 2.363 84 D HA 0.084 4.719 4.640 -0.008 0.000 0.226 84 D C 2.034 178.315 176.300 -0.032 0.000 1.020 84 D CA 0.428 54.411 54.000 -0.027 0.000 0.892 84 D CB 0.127 40.914 40.800 -0.021 0.000 0.900 84 D HN 0.611 nan 8.370 nan 0.000 0.531 85 R N -1.218 119.261 120.500 -0.035 0.000 2.518 85 R HA 0.627 4.963 4.340 -0.008 0.000 0.419 85 R C -0.604 175.667 176.300 -0.048 0.000 0.902 85 R CA -0.418 55.658 56.100 -0.040 0.000 1.146 85 R CB 0.439 30.718 30.300 -0.034 0.000 1.652 85 R HN -0.027 nan 8.270 nan 0.000 0.555 86 A N 1.315 124.104 122.820 -0.051 0.000 2.589 86 A HA 0.546 4.862 4.320 -0.008 0.000 0.296 86 A C -1.455 176.090 177.584 -0.065 0.000 1.062 86 A CA -1.005 50.996 52.037 -0.059 0.000 0.686 86 A CB 1.472 20.439 19.000 -0.055 0.000 1.282 86 A HN 0.050 nan 8.150 nan 0.000 0.404 87 K N 1.781 122.136 120.400 -0.076 0.000 2.297 87 K HA 0.420 4.735 4.320 -0.008 0.000 0.286 87 K C -0.839 175.715 176.600 -0.075 0.000 1.053 87 K CA 0.092 56.326 56.287 -0.088 0.000 0.940 87 K CB 0.627 33.063 32.500 -0.107 0.000 1.019 87 K HN 0.588 nan 8.250 nan 0.000 0.475 88 L N 5.409 126.590 121.223 -0.070 0.000 2.280 88 L HA 0.472 4.808 4.340 -0.008 0.000 0.287 88 L C 0.078 176.918 176.870 -0.049 0.000 1.023 88 L CA -0.641 54.167 54.840 -0.052 0.000 0.819 88 L CB 0.599 42.634 42.059 -0.040 0.000 1.212 88 L HN 0.378 nan 8.230 nan 0.000 0.420 89 I N 3.073 123.622 120.570 -0.035 0.000 2.339 89 I HA 0.477 4.642 4.170 -0.008 0.000 0.290 89 I C 0.332 176.447 176.117 -0.004 0.000 0.994 89 I CA -0.356 60.938 61.300 -0.009 0.000 1.191 89 I CB 1.864 39.873 38.000 0.016 0.000 1.343 89 I HN 0.604 nan 8.210 nan 0.000 0.458 90 A N 4.843 127.668 122.820 0.008 0.000 2.274 90 A HA 0.681 4.996 4.320 -0.008 0.000 0.309 90 A C 0.412 178.016 177.584 0.034 0.000 1.226 90 A CA -0.504 51.544 52.037 0.017 0.000 0.853 90 A CB 0.575 19.585 19.000 0.016 0.000 1.146 90 A HN 0.850 nan 8.150 nan 0.000 0.518 91 G N 0.894 109.718 108.800 0.041 0.000 2.358 91 G HA2 0.450 4.405 3.960 -0.008 0.000 0.273 91 G HA3 0.450 4.405 3.960 -0.008 0.000 0.273 91 G C 0.533 175.484 174.900 0.084 0.000 1.215 91 G CA 0.416 45.558 45.100 0.070 0.000 0.910 91 G HN 1.643 nan 8.290 nan 0.000 0.467 92 V N 0.563 120.536 119.914 0.099 0.000 3.451 92 V HA 0.462 4.578 4.120 -0.008 0.000 0.288 92 V C 1.040 177.207 176.094 0.122 0.000 1.502 92 V CA 0.397 62.753 62.300 0.093 0.000 1.026 92 V CB -0.133 31.729 31.823 0.065 0.000 0.840 92 V HN 0.703 nan 8.190 nan 0.000 0.437 93 G N 1.637 110.539 108.800 0.170 0.000 2.432 93 G HA2 0.529 4.485 3.960 -0.008 0.000 0.257 93 G HA3 0.529 4.485 3.960 -0.008 0.000 0.257 93 G C 0.036 175.075 174.900 0.232 0.000 1.238 93 G CA 0.815 46.042 45.100 0.212 0.000 0.838 93 G HN 0.769 nan 8.290 nan 0.000 0.547 94 T N -1.307 113.351 114.554 0.173 0.000 2.626 94 T HA 0.397 4.742 4.350 -0.008 0.000 0.279 94 T C 0.492 175.047 174.700 -0.243 0.000 0.983 94 T CA -0.574 61.603 62.100 0.128 0.000 1.059 94 T CB 1.637 70.584 68.868 0.132 0.000 1.396 94 T HN 0.425 nan 8.240 nan 0.000 0.519 95 N N 0.171 118.588 118.700 -0.471 0.000 2.273 95 N HA 0.187 4.922 4.740 -0.008 0.000 0.231 95 N C -0.394 174.957 175.510 -0.263 0.000 1.134 95 N CA -0.543 52.153 53.050 -0.591 0.000 0.856 95 N CB -0.264 37.755 38.487 -0.780 0.000 1.068 95 N HN 0.563 nan 8.380 nan 0.000 0.510 96 N N 0.011 118.650 118.700 -0.102 0.000 2.504 96 N HA 0.194 4.929 4.740 -0.008 0.000 0.280 96 N C 0.037 175.589 175.510 0.070 0.000 1.052 96 N CA -0.142 52.896 53.050 -0.019 0.000 0.887 96 N CB 1.632 40.123 38.487 0.006 0.000 1.323 96 N HN -0.079 nan 8.380 nan 0.000 0.509 97 T N 2.327 116.944 114.554 0.106 0.000 2.759 97 T HA -0.181 4.165 4.350 -0.008 0.000 0.269 97 T C 1.717 176.430 174.700 0.023 0.000 1.042 97 T CA 1.404 63.581 62.100 0.127 0.000 1.140 97 T CB 0.102 69.044 68.868 0.122 0.000 0.864 97 T HN 0.527 nan 8.240 nan 0.000 0.455 98 R N 1.394 121.906 120.500 0.020 0.000 2.070 98 R HA -0.117 4.218 4.340 -0.008 0.000 0.233 98 R C 2.598 178.906 176.300 0.012 0.000 1.137 98 R CA 2.318 58.423 56.100 0.008 0.000 0.945 98 R CB -0.981 29.324 30.300 0.008 0.000 0.845 98 R HN 0.533 nan 8.270 nan 0.000 0.430 99 T N -2.429 112.140 114.554 0.025 0.000 2.915 99 T HA 0.010 4.356 4.350 -0.008 0.000 0.269 99 T C 2.050 176.772 174.700 0.036 0.000 1.071 99 T CA 1.331 63.449 62.100 0.032 0.000 1.132 99 T CB -0.302 68.591 68.868 0.042 0.000 0.878 99 T HN 0.152 nan 8.240 nan 0.000 0.479 100 S N 0.905 116.629 115.700 0.041 0.000 2.383 100 S HA -0.020 4.445 4.470 -0.008 0.000 0.227 100 S C 2.169 176.766 174.600 -0.004 0.000 1.026 100 S CA 0.971 59.192 58.200 0.034 0.000 0.981 100 S CB -0.506 62.713 63.200 0.031 0.000 0.818 100 S HN 0.402 nan 8.310 nan 0.000 0.472 101 V N 1.776 121.676 119.914 -0.023 0.000 2.358 101 V HA -0.168 3.947 4.120 -0.008 0.000 0.246 101 V C 2.279 178.370 176.094 -0.005 0.000 1.047 101 V CA 1.636 63.921 62.300 -0.026 0.000 1.035 101 V CB -0.629 31.176 31.823 -0.030 0.000 0.658 101 V HN 0.478 nan 8.190 nan 0.000 0.452 102 E N -0.254 119.948 120.200 0.004 0.000 2.058 102 E HA -0.248 4.098 4.350 -0.008 0.000 0.194 102 E C 2.149 178.757 176.600 0.014 0.000 0.997 102 E CA 1.245 57.651 56.400 0.009 0.000 0.801 102 E CB -0.207 29.501 29.700 0.014 0.000 0.746 102 E HN 0.287 nan 8.360 nan 0.000 0.450 103 L N 0.508 121.745 121.223 0.023 0.000 2.083 103 L HA -0.121 4.214 4.340 -0.008 0.000 0.209 103 L C 2.218 179.103 176.870 0.024 0.000 1.083 103 L CA 1.740 56.598 54.840 0.030 0.000 0.752 103 L CB -0.904 41.184 42.059 0.047 0.000 0.899 103 L HN 0.071 nan 8.230 nan 0.000 0.433 104 A N -1.121 121.710 122.820 0.018 0.000 1.929 104 A HA -0.166 4.149 4.320 -0.008 0.000 0.216 104 A C 2.169 179.756 177.584 0.005 0.000 1.176 104 A CA 1.353 53.397 52.037 0.013 0.000 0.628 104 A CB -0.344 18.659 19.000 0.006 0.000 0.816 104 A HN 0.518 nan 8.150 nan 0.000 0.444 105 E N -0.088 120.114 120.200 0.003 0.000 2.072 105 E HA -0.039 4.306 4.350 -0.008 0.000 0.190 105 E C 2.297 178.898 176.600 0.002 0.000 0.982 105 E CA 0.809 57.208 56.400 -0.000 0.000 0.803 105 E CB -0.279 29.420 29.700 -0.001 0.000 0.755 105 E HN 0.591 nan 8.360 nan 0.000 0.453 106 A N 1.633 124.457 122.820 0.006 0.000 1.933 106 A HA -0.101 4.214 4.320 -0.008 0.000 0.218 106 A C 2.383 179.971 177.584 0.006 0.000 1.175 106 A CA 1.664 53.706 52.037 0.008 0.000 0.628 106 A CB -0.538 18.469 19.000 0.013 0.000 0.814 106 A HN 0.282 nan 8.150 nan 0.000 0.444 107 A N -0.295 122.530 122.820 0.008 0.000 1.929 107 A HA 0.263 4.579 4.320 -0.008 0.000 0.216 107 A C 2.472 180.054 177.584 -0.003 0.000 1.176 107 A CA 1.762 53.803 52.037 0.005 0.000 0.628 107 A CB -0.900 18.106 19.000 0.011 0.000 0.816 107 A HN 0.950 nan 8.150 nan 0.000 0.444 108 A N -0.238 122.579 122.820 -0.005 0.000 1.858 108 A HA -0.094 4.222 4.320 -0.008 0.000 0.216 108 A C 2.409 179.987 177.584 -0.011 0.000 1.190 108 A CA 2.086 54.116 52.037 -0.011 0.000 0.617 108 A CB -1.029 17.964 19.000 -0.012 0.000 0.827 108 A HN 0.449 nan 8.150 nan 0.000 0.443 109 S N -0.044 115.652 115.700 -0.007 0.000 2.419 109 S HA -0.046 4.420 4.470 -0.008 0.000 0.235 109 S C 2.000 176.596 174.600 -0.006 0.000 1.019 109 S CA 1.070 59.267 58.200 -0.006 0.000 0.982 109 S CB -0.368 62.830 63.200 -0.003 0.000 0.789 109 S HN 0.797 nan 8.310 nan 0.000 0.490 110 A N 0.347 123.164 122.820 -0.005 0.000 2.206 110 A HA 0.457 4.773 4.320 -0.008 0.000 0.211 110 A C 1.606 179.184 177.584 -0.010 0.000 1.158 110 A CA 0.831 52.865 52.037 -0.005 0.000 0.761 110 A CB -0.658 18.341 19.000 -0.001 0.000 0.801 110 A HN 0.950 nan 8.150 nan 0.000 0.473 111 G N -1.892 106.900 108.800 -0.014 0.000 2.140 111 G HA2 0.164 4.119 3.960 -0.008 0.000 0.211 111 G HA3 0.164 4.119 3.960 -0.008 0.000 0.211 111 G C 0.299 175.183 174.900 -0.027 0.000 1.013 111 G CA 0.148 45.236 45.100 -0.020 0.000 0.705 111 G HN 1.521 nan 8.290 nan 0.000 0.508 112 A N -0.048 122.756 122.820 -0.027 0.000 2.511 112 A HA 0.511 4.826 4.320 -0.008 0.000 0.242 112 A C 1.246 178.796 177.584 -0.057 0.000 1.069 112 A CA 0.786 52.802 52.037 -0.035 0.000 0.763 112 A CB 0.311 19.296 19.000 -0.024 0.000 1.001 112 A HN 0.293 nan 8.150 nan 0.000 0.498 113 D N 1.422 121.775 120.400 -0.079 0.000 2.234 113 D HA 0.119 4.755 4.640 -0.008 0.000 0.205 113 D C 0.917 177.096 176.300 -0.202 0.000 0.962 113 D CA 1.697 55.625 54.000 -0.120 0.000 0.855 113 D CB 0.373 41.093 40.800 -0.134 0.000 0.951 113 D HN 0.714 nan 8.370 nan 0.000 0.500 114 G N -0.261 108.443 108.800 -0.159 0.000 2.649 114 G HA2 0.585 4.540 3.960 -0.008 0.000 0.290 114 G HA3 0.585 4.540 3.960 -0.008 0.000 0.290 114 G C -1.772 173.144 174.900 0.027 0.000 1.426 114 G CA -0.661 44.358 45.100 -0.134 0.000 0.794 114 G HN 0.006 nan 8.290 nan 0.000 0.483 115 L N 0.129 121.423 121.223 0.118 0.000 2.410 115 L HA 0.571 4.907 4.340 -0.008 0.000 0.270 115 L C -1.073 175.848 176.870 0.085 0.000 0.983 115 L CA -0.899 53.989 54.840 0.080 0.000 0.822 115 L CB 2.254 44.346 42.059 0.054 0.000 1.285 115 L HN 0.426 nan 8.230 nan 0.000 0.409 116 L N 4.119 125.372 121.223 0.051 0.000 2.272 116 L HA 0.586 4.922 4.340 -0.008 0.000 0.289 116 L C -0.768 176.163 176.870 0.101 0.000 1.032 116 L CA -0.157 54.694 54.840 0.019 0.000 0.810 116 L CB 1.614 43.651 42.059 -0.037 0.000 1.205 116 L HN 0.314 nan 8.230 nan 0.000 0.422 117 V N 6.453 126.450 119.914 0.138 0.000 2.357 117 V HA 0.309 4.424 4.120 -0.008 0.000 0.281 117 V C 0.112 176.430 176.094 0.374 0.000 1.015 117 V CA -0.722 61.734 62.300 0.260 0.000 0.827 117 V CB 1.388 33.390 31.823 0.298 0.000 1.018 117 V HN 0.604 nan 8.190 nan 0.000 0.432 118 V N 4.701 124.841 119.914 0.377 0.000 3.096 118 V HA 0.226 4.341 4.120 -0.008 0.000 0.306 118 V C 0.963 177.240 176.094 0.306 0.000 1.088 118 V CA 0.508 63.005 62.300 0.329 0.000 1.129 118 V CB 1.781 33.762 31.823 0.262 0.000 1.014 118 V HN 0.946 nan 8.190 nan 0.000 0.486 119 T N 8.022 122.703 114.554 0.211 0.000 2.888 119 T HA 0.199 4.544 4.350 -0.008 0.000 0.301 119 T C -2.476 172.193 174.700 -0.052 0.000 1.001 119 T CA -0.336 61.860 62.100 0.161 0.000 1.147 119 T CB 0.744 69.678 68.868 0.110 0.000 0.931 119 T HN 0.643 nan 8.240 nan 0.000 0.541 120 P HA 0.018 nan 4.420 nan 0.000 0.260 120 P C -0.769 176.317 177.300 -0.357 0.000 1.172 120 P CA 0.170 62.955 63.100 -0.524 0.000 0.760 120 P CB -0.017 31.268 31.700 -0.690 0.000 0.773 121 Y N 2.665 122.934 120.300 -0.052 0.000 2.432 121 Y HA 0.401 4.946 4.550 -0.008 0.000 0.322 121 Y C 1.511 177.470 175.900 0.098 0.000 1.246 121 Y CA -1.262 56.843 58.100 0.008 0.000 1.268 121 Y CB -0.142 38.330 38.460 0.020 0.000 1.276 121 Y HN 0.502 nan 8.280 nan 0.000 0.499 122 Y N 0.163 120.550 120.300 0.145 0.000 2.769 122 Y HA -0.452 4.094 4.550 -0.008 0.000 0.487 122 Y C 2.067 177.968 175.900 0.002 0.000 1.131 122 Y CA 3.387 61.538 58.100 0.085 0.000 2.888 122 Y CB -1.944 36.611 38.460 0.157 0.000 0.920 122 Y HN 0.787 nan 8.280 nan 0.000 0.553 123 S N 0.703 116.284 115.700 -0.198 0.000 2.489 123 S HA 0.019 4.484 4.470 -0.008 0.000 0.228 123 S C 0.767 175.230 174.600 -0.228 0.000 0.995 123 S CA 0.866 58.887 58.200 -0.298 0.000 0.934 123 S CB -0.310 62.782 63.200 -0.181 0.000 0.771 123 S HN 0.537 nan 8.310 nan 0.000 0.522 124 K N 1.842 122.139 120.400 -0.172 0.000 3.974 124 K HA -0.097 4.218 4.320 -0.008 0.000 0.280 124 K C -2.509 174.017 176.600 -0.123 0.000 0.949 124 K CA 0.467 56.677 56.287 -0.128 0.000 0.817 124 K CB -1.567 30.865 32.500 -0.113 0.000 1.535 124 K HN 0.530 nan 8.250 nan 0.000 0.444 125 P HA 0.050 nan 4.420 nan 0.000 0.274 125 P C 0.064 177.312 177.300 -0.087 0.000 1.256 125 P CA -0.460 62.564 63.100 -0.127 0.000 0.795 125 P CB 0.880 32.473 31.700 -0.179 0.000 1.038 126 S N 0.310 115.971 115.700 -0.065 0.000 2.624 126 S HA 0.062 4.527 4.470 -0.008 0.000 0.263 126 S C 1.335 175.920 174.600 -0.024 0.000 1.287 126 S CA -0.542 57.636 58.200 -0.037 0.000 0.990 126 S CB 0.415 63.599 63.200 -0.027 0.000 0.950 126 S HN 0.397 nan 8.310 nan 0.000 0.561 127 Q N 0.404 120.205 119.800 0.001 0.000 2.170 127 Q HA -0.082 4.254 4.340 -0.008 0.000 0.203 127 Q C 1.801 177.820 176.000 0.032 0.000 0.976 127 Q CA 1.216 57.036 55.803 0.028 0.000 0.858 127 Q CB -0.419 28.343 28.738 0.039 0.000 0.907 127 Q HN 0.717 nan 8.270 nan 0.000 0.433 128 E N 0.057 120.267 120.200 0.016 0.000 2.106 128 E HA -0.094 4.252 4.350 -0.008 0.000 0.192 128 E C 2.015 178.621 176.600 0.009 0.000 0.984 128 E CA 1.129 57.540 56.400 0.017 0.000 0.806 128 E CB -0.354 29.350 29.700 0.008 0.000 0.750 128 E HN 0.478 nan 8.360 nan 0.000 0.458 129 G N 0.941 109.731 108.800 -0.016 0.000 2.432 129 G HA2 -0.199 3.757 3.960 -0.008 0.000 0.219 129 G HA3 -0.199 3.757 3.960 -0.008 0.000 0.219 129 G C 1.732 176.603 174.900 -0.049 0.000 1.135 129 G CA 0.381 45.456 45.100 -0.041 0.000 0.767 129 G HN 0.183 nan 8.290 nan 0.000 0.550 130 L N -0.182 121.018 121.223 -0.037 0.000 2.056 130 L HA 0.021 4.357 4.340 -0.008 0.000 0.207 130 L C 2.879 179.818 176.870 0.115 0.000 1.078 130 L CA 0.529 55.348 54.840 -0.036 0.000 0.749 130 L CB -0.390 41.729 42.059 0.100 0.000 0.901 130 L HN 0.190 nan 8.230 nan 0.000 0.433 131 L N -0.379 120.923 121.223 0.132 0.000 2.083 131 L HA -0.182 4.154 4.340 -0.008 0.000 0.209 131 L C 2.838 179.771 176.870 0.105 0.000 1.083 131 L CA 1.137 56.066 54.840 0.148 0.000 0.752 131 L CB -0.660 41.455 42.059 0.094 0.000 0.899 131 L HN 0.240 nan 8.230 nan 0.000 0.433 132 A N -0.818 122.037 122.820 0.058 0.000 1.929 132 A HA -0.246 4.069 4.320 -0.008 0.000 0.216 132 A C 2.072 179.673 177.584 0.027 0.000 1.176 132 A CA 1.588 53.646 52.037 0.035 0.000 0.628 132 A CB -0.662 18.348 19.000 0.017 0.000 0.816 132 A HN 0.492 nan 8.150 nan 0.000 0.444 133 H N -1.140 117.860 119.070 -0.118 0.000 2.256 133 H HA -0.112 4.439 4.556 -0.007 0.000 0.299 133 H C 1.610 176.852 175.328 -0.143 0.000 1.071 133 H CA 2.313 58.235 56.048 -0.210 0.000 1.280 133 H CB -0.462 29.047 29.762 -0.422 0.000 1.370 133 H HN 0.365 nan 8.280 nan 0.000 0.490 134 F N 0.464 120.398 119.950 -0.028 0.000 2.161 134 F HA -0.031 4.491 4.527 -0.008 0.000 0.300 134 F C 2.787 178.536 175.800 -0.086 0.000 1.089 134 F CA 1.289 59.236 58.000 -0.089 0.000 1.282 134 F CB -1.094 37.911 39.000 0.008 0.000 1.010 134 F HN 0.375 nan 8.300 nan 0.000 0.485 135 G N -0.342 108.537 108.800 0.130 0.000 2.459 135 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.217 135 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.217 135 G C 1.955 176.862 174.900 0.012 0.000 1.183 135 G CA 1.079 46.217 45.100 0.063 0.000 0.776 135 G HN 0.467 nan 8.290 nan 0.000 0.552 136 A N 0.715 123.519 122.820 -0.026 0.000 1.908 136 A HA -0.006 4.310 4.320 -0.008 0.000 0.218 136 A C 2.438 179.987 177.584 -0.057 0.000 1.181 136 A CA 1.491 53.500 52.037 -0.046 0.000 0.627 136 A CB -0.392 18.569 19.000 -0.066 0.000 0.818 136 A HN 0.403 nan 8.150 nan 0.000 0.445 137 I N -0.257 120.256 120.570 -0.095 0.000 2.179 137 I HA -0.276 3.889 4.170 -0.008 0.000 0.242 137 I C 2.930 179.034 176.117 -0.020 0.000 1.088 137 I CA 1.150 62.406 61.300 -0.073 0.000 1.357 137 I CB -0.385 37.558 38.000 -0.094 0.000 1.051 137 I HN 0.342 nan 8.210 nan 0.000 0.409 138 A N 0.574 123.396 122.820 0.004 0.000 2.019 138 A HA -0.087 4.229 4.320 -0.008 0.000 0.219 138 A C 2.412 179.993 177.584 -0.005 0.000 1.164 138 A CA 1.745 53.784 52.037 0.004 0.000 0.644 138 A CB -0.625 18.383 19.000 0.013 0.000 0.805 138 A HN 0.462 nan 8.150 nan 0.000 0.449 139 A N -0.724 122.092 122.820 -0.006 0.000 2.072 139 A HA 0.431 4.746 4.320 -0.008 0.000 0.216 139 A C 2.275 179.852 177.584 -0.011 0.000 1.156 139 A CA 1.240 53.272 52.037 -0.008 0.000 0.701 139 A CB -0.557 18.440 19.000 -0.006 0.000 0.816 139 A HN 0.872 nan 8.150 nan 0.000 0.458 140 A N -0.418 122.394 122.820 -0.015 0.000 2.014 140 A HA 0.250 4.565 4.320 -0.008 0.000 0.218 140 A C 1.492 179.069 177.584 -0.012 0.000 1.163 140 A CA 1.841 53.869 52.037 -0.014 0.000 0.652 140 A CB -0.507 18.482 19.000 -0.018 0.000 0.808 140 A HN 0.805 nan 8.150 nan 0.000 0.449 141 T N -5.092 109.454 114.554 -0.014 0.000 2.778 141 T HA 0.515 4.861 4.350 -0.008 0.000 0.293 141 T C -0.388 174.299 174.700 -0.020 0.000 1.144 141 T CA -0.475 61.616 62.100 -0.016 0.000 1.010 141 T CB 1.313 70.172 68.868 -0.015 0.000 1.325 141 T HN -0.061 nan 8.240 nan 0.000 0.515 142 E N 0.352 120.537 120.200 -0.025 0.000 2.476 142 E HA 0.256 4.601 4.350 -0.008 0.000 0.196 142 E C 0.330 176.898 176.600 -0.055 0.000 1.029 142 E CA -0.055 56.324 56.400 -0.034 0.000 0.896 142 E CB 0.315 29.998 29.700 -0.028 0.000 1.012 142 E HN 0.507 nan 8.360 nan 0.000 0.475 143 V N 3.509 123.392 119.914 -0.051 0.000 2.572 143 V HA 0.087 4.203 4.120 -0.008 0.000 0.291 143 V C -2.111 173.928 176.094 -0.091 0.000 1.039 143 V CA -1.369 60.887 62.300 -0.074 0.000 1.055 143 V CB 0.353 32.146 31.823 -0.049 0.000 0.969 143 V HN -0.038 nan 8.190 nan 0.000 0.482 144 P HA 0.190 nan 4.420 nan 0.000 0.266 144 P C -0.507 176.837 177.300 0.072 0.000 1.195 144 P CA 0.326 63.332 63.100 -0.157 0.000 0.768 144 P CB 0.417 31.810 31.700 -0.512 0.000 0.838 145 I N 2.356 123.005 120.570 0.132 0.000 2.474 145 I HA 0.322 4.487 4.170 -0.008 0.000 0.294 145 I C -0.213 175.910 176.117 0.010 0.000 1.005 145 I CA -0.700 60.660 61.300 0.100 0.000 1.113 145 I CB 1.759 39.759 38.000 0.000 0.000 1.289 145 I HN 0.317 nan 8.210 nan 0.000 0.436 146 C N 7.847 127.078 119.300 -0.115 0.000 2.293 146 C HA 0.533 4.988 4.460 -0.008 0.000 0.323 146 C C 0.055 174.878 174.990 -0.279 0.000 1.240 146 C CA -0.668 58.098 59.018 -0.420 0.000 1.497 146 C CB -0.568 26.747 27.740 -0.709 0.000 2.171 146 C HN 0.650 nan 8.230 nan 0.000 0.465 147 L N 5.443 126.464 121.223 -0.336 0.000 2.439 147 L HA 0.244 4.580 4.340 -0.008 0.000 0.269 147 L C -0.346 176.440 176.870 -0.139 0.000 1.179 147 L CA -0.168 54.491 54.840 -0.302 0.000 0.828 147 L CB 0.313 42.084 42.059 -0.480 0.000 1.106 147 L HN 0.602 nan 8.230 nan 0.000 0.467 148 Y N 2.550 122.763 120.300 -0.145 0.000 2.447 148 Y HA 0.274 4.821 4.550 -0.006 0.000 0.325 148 Y C -0.689 175.195 175.900 -0.026 0.000 0.976 148 Y CA -1.887 56.163 58.100 -0.085 0.000 1.280 148 Y CB 0.856 39.312 38.460 -0.007 0.000 1.104 148 Y HN 0.468 nan 8.280 nan 0.000 0.486 149 D N 6.466 126.936 120.400 0.116 0.000 2.347 149 D HA 0.278 4.913 4.640 -0.008 0.000 0.235 149 D C -0.678 175.612 176.300 -0.017 0.000 1.149 149 D CA 0.244 54.252 54.000 0.014 0.000 0.850 149 D CB 0.272 41.075 40.800 0.006 0.000 1.061 149 D HN 0.667 nan 8.370 nan 0.000 0.487 150 I N 6.020 126.517 120.570 -0.122 0.000 2.806 150 I HA 0.175 4.341 4.170 -0.008 0.000 0.272 150 I C -1.991 174.085 176.117 -0.068 0.000 1.558 150 I CA -1.584 59.644 61.300 -0.120 0.000 0.842 150 I CB 1.662 39.464 38.000 -0.330 0.000 1.567 150 I HN 0.154 nan 8.210 nan 0.000 0.561 151 P HA -0.122 nan 4.420 nan 0.000 0.218 151 P C 1.448 178.757 177.300 0.015 0.000 1.146 151 P CA 1.638 64.746 63.100 0.014 0.000 0.813 151 P CB 0.091 31.811 31.700 0.034 0.000 0.778 152 G N -0.227 108.583 108.800 0.016 0.000 2.470 152 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.220 152 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.220 152 G C 1.795 176.703 174.900 0.013 0.000 1.121 152 G CA 0.340 45.453 45.100 0.021 0.000 0.766 152 G HN 0.304 nan 8.290 nan 0.000 0.553 153 R N -0.666 119.830 120.500 -0.007 0.000 2.225 153 R HA 0.173 4.508 4.340 -0.008 0.000 0.194 153 R C 2.622 178.942 176.300 0.034 0.000 0.949 153 R CA 0.630 56.725 56.100 -0.009 0.000 1.088 153 R CB 0.093 30.360 30.300 -0.054 0.000 1.106 153 R HN 0.229 nan 8.270 nan 0.000 0.566 154 S N -0.653 115.072 115.700 0.041 0.000 2.446 154 S HA 0.102 4.568 4.470 -0.008 0.000 0.225 154 S C 1.365 176.017 174.600 0.085 0.000 1.016 154 S CA 1.022 59.290 58.200 0.113 0.000 0.943 154 S CB 0.712 63.953 63.200 0.068 0.000 0.786 154 S HN 0.644 nan 8.310 nan 0.000 0.508 155 G N 1.266 110.094 108.800 0.047 0.000 2.259 155 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.217 155 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.217 155 G C 0.082 174.989 174.900 0.011 0.000 1.001 155 G CA 0.021 45.139 45.100 0.030 0.000 0.627 155 G HN 0.646 nan 8.290 nan 0.000 0.501 156 I N -1.492 119.083 120.570 0.008 0.000 2.969 156 I HA 0.878 5.043 4.170 -0.008 0.000 0.307 156 I C -2.871 173.259 176.117 0.022 0.000 1.149 156 I CA -2.905 58.399 61.300 0.007 0.000 1.008 156 I CB 2.709 40.702 38.000 -0.011 0.000 1.232 156 I HN -0.005 nan 8.210 nan 0.000 0.435 157 P HA 0.515 nan 4.420 nan 0.000 0.288 157 P C -1.016 176.325 177.300 0.069 0.000 1.297 157 P CA -0.704 62.428 63.100 0.053 0.000 0.864 157 P CB 2.363 34.100 31.700 0.061 0.000 1.237 158 I N 1.001 121.622 120.570 0.084 0.000 2.287 158 I HA 0.191 4.357 4.170 -0.008 0.000 0.290 158 I C 0.965 177.137 176.117 0.093 0.000 1.069 158 I CA -0.396 60.963 61.300 0.098 0.000 1.237 158 I CB 0.189 38.234 38.000 0.076 0.000 1.418 158 I HN 0.239 nan 8.210 nan 0.000 0.481 159 E N 3.417 123.668 120.200 0.085 0.000 2.438 159 E HA 0.016 4.362 4.350 -0.008 0.000 0.261 159 E C 0.944 177.599 176.600 0.091 0.000 1.103 159 E CA -0.128 56.321 56.400 0.081 0.000 0.959 159 E CB 0.734 30.472 29.700 0.064 0.000 0.958 159 E HN 0.540 nan 8.360 nan 0.000 0.447 160 S N 1.621 117.378 115.700 0.094 0.000 2.365 160 S HA -0.190 4.275 4.470 -0.008 0.000 0.225 160 S C 1.191 175.841 174.600 0.083 0.000 1.039 160 S CA 1.369 59.630 58.200 0.101 0.000 1.033 160 S CB -0.160 63.090 63.200 0.085 0.000 0.887 160 S HN 0.492 nan 8.310 nan 0.000 0.447 161 D N 0.946 121.385 120.400 0.066 0.000 2.117 161 D HA -0.055 4.580 4.640 -0.008 0.000 0.197 161 D C 2.075 178.411 176.300 0.059 0.000 0.987 161 D CA 1.265 55.298 54.000 0.056 0.000 0.829 161 D CB -0.767 40.060 40.800 0.045 0.000 0.961 161 D HN 0.344 nan 8.370 nan 0.000 0.460 162 T N 0.940 115.533 114.554 0.065 0.000 2.746 162 T HA -0.177 4.168 4.350 -0.008 0.000 0.267 162 T C 1.888 176.625 174.700 0.062 0.000 1.039 162 T CA 1.095 63.237 62.100 0.072 0.000 1.142 162 T CB -0.165 68.756 68.868 0.089 0.000 0.866 162 T HN 0.025 nan 8.240 nan 0.000 0.444 163 M N 1.317 120.955 119.600 0.064 0.000 2.117 163 M HA 0.008 4.483 4.480 -0.008 0.000 0.262 163 M C 2.112 178.443 176.300 0.051 0.000 1.065 163 M CA 1.468 56.796 55.300 0.046 0.000 1.114 163 M CB -0.320 32.343 32.600 0.104 0.000 1.361 163 M HN 0.018 nan 8.290 nan 0.000 0.408 164 R N -0.700 119.841 120.500 0.068 0.000 2.096 164 R HA -0.095 4.241 4.340 -0.008 0.000 0.235 164 R C 2.128 178.454 176.300 0.043 0.000 1.127 164 R CA 1.241 57.377 56.100 0.061 0.000 0.968 164 R CB -0.388 29.947 30.300 0.058 0.000 0.861 164 R HN 0.363 nan 8.270 nan 0.000 0.440 165 R N 0.981 121.506 120.500 0.041 0.000 2.066 165 R HA -0.062 4.273 4.340 -0.008 0.000 0.232 165 R C 2.363 178.680 176.300 0.028 0.000 1.131 165 R CA 1.112 57.234 56.100 0.037 0.000 0.955 165 R CB -0.972 29.355 30.300 0.044 0.000 0.851 165 R HN 0.274 nan 8.270 nan 0.000 0.432 166 L N 1.816 123.051 121.223 0.019 0.000 2.131 166 L HA -0.130 4.206 4.340 -0.008 0.000 0.210 166 L C 2.426 179.279 176.870 -0.028 0.000 1.092 166 L CA 1.552 56.385 54.840 -0.012 0.000 0.759 166 L CB -0.610 41.405 42.059 -0.073 0.000 0.903 166 L HN 0.268 nan 8.230 nan 0.000 0.435 167 S N -1.027 114.665 115.700 -0.012 0.000 2.507 167 S HA -0.151 4.314 4.470 -0.008 0.000 0.235 167 S C 1.530 176.135 174.600 0.008 0.000 0.988 167 S CA 0.818 59.016 58.200 -0.003 0.000 0.944 167 S CB -0.235 62.984 63.200 0.031 0.000 0.762 167 S HN 0.504 nan 8.310 nan 0.000 0.526 168 E N 0.590 120.797 120.200 0.011 0.000 2.299 168 E HA 0.197 4.543 4.350 -0.008 0.000 0.193 168 E C 0.006 176.612 176.600 0.010 0.000 0.998 168 E CA 0.024 56.433 56.400 0.015 0.000 0.851 168 E CB -0.070 29.641 29.700 0.019 0.000 0.795 168 E HN 0.556 nan 8.360 nan 0.000 0.492 169 L N 3.126 124.351 121.223 0.003 0.000 2.455 169 L HA 0.032 4.368 4.340 -0.008 0.000 0.272 169 L C -1.199 175.668 176.870 -0.005 0.000 1.174 169 L CA -1.187 53.654 54.840 0.001 0.000 0.869 169 L CB 0.220 42.279 42.059 -0.001 0.000 1.130 169 L HN -0.011 nan 8.230 nan 0.000 0.474 170 P HA -0.174 nan 4.420 nan 0.000 0.217 170 P C 1.157 178.446 177.300 -0.019 0.000 1.148 170 P CA 1.498 64.594 63.100 -0.006 0.000 0.828 170 P CB 0.011 31.708 31.700 -0.005 0.000 0.783 171 T N -3.937 110.602 114.554 -0.026 0.000 3.081 171 T HA 0.175 4.521 4.350 -0.008 0.000 0.250 171 T C 0.966 175.647 174.700 -0.033 0.000 1.100 171 T CA -0.169 61.906 62.100 -0.041 0.000 1.038 171 T CB -0.621 68.223 68.868 -0.040 0.000 0.962 171 T HN -0.010 nan 8.240 nan 0.000 0.516 172 I N 2.263 122.812 120.570 -0.035 0.000 2.308 172 I HA 0.277 4.443 4.170 -0.008 0.000 0.293 172 I C 0.482 176.574 176.117 -0.042 0.000 1.078 172 I CA -0.243 61.021 61.300 -0.060 0.000 1.292 172 I CB 0.965 38.908 38.000 -0.095 0.000 1.423 172 I HN 0.215 nan 8.210 nan 0.000 0.493 173 L N 6.357 127.572 121.223 -0.015 0.000 2.966 173 L HA 0.535 4.871 4.340 -0.008 0.000 0.262 173 L C 0.461 177.308 176.870 -0.039 0.000 1.165 173 L CA 0.014 54.877 54.840 0.039 0.000 0.978 173 L CB 0.387 42.545 42.059 0.166 0.000 1.337 173 L HN 0.670 nan 8.230 nan 0.000 0.563 174 A N -0.539 122.132 122.820 -0.248 0.000 2.599 174 A HA 0.809 5.125 4.320 -0.008 0.000 0.290 174 A C -1.238 176.018 177.584 -0.548 0.000 1.101 174 A CA -0.429 51.358 52.037 -0.417 0.000 0.674 174 A CB 1.692 20.288 19.000 -0.674 0.000 1.277 174 A HN -0.210 nan 8.150 nan 0.000 0.419 178 A N 3.900 126.855 122.820 0.225 0.000 2.594 178 A HA 0.174 4.489 4.320 -0.008 0.000 0.287 178 A C 1.393 179.102 177.584 0.209 0.000 1.227 178 A CA -0.187 52.002 52.037 0.253 0.000 0.952 178 A CB 0.281 19.457 19.000 0.293 0.000 1.161 178 A HN 0.347 nan 8.150 nan 0.000 0.524 179 K N -0.458 120.085 120.400 0.237 0.000 2.244 179 K HA 0.258 4.573 4.320 -0.008 0.000 0.200 179 K C 1.220 177.967 176.600 0.244 0.000 1.052 179 K CA 1.067 57.478 56.287 0.207 0.000 0.980 179 K CB -0.053 32.567 32.500 0.200 0.000 0.838 179 K HN 0.804 nan 8.250 nan 0.000 0.481 180 G N 2.077 111.108 108.800 0.385 0.000 2.153 180 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.252 180 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.252 180 G C -0.351 174.664 174.900 0.191 0.000 0.994 180 G CA 0.528 45.817 45.100 0.315 0.000 0.698 180 G HN 0.519 nan 8.290 nan 0.000 0.521 181 D N 0.732 121.279 120.400 0.244 0.000 2.483 181 D HA 0.299 4.934 4.640 -0.008 0.000 0.220 181 D C 1.944 178.320 176.300 0.127 0.000 1.173 181 D CA -0.445 53.645 54.000 0.149 0.000 0.964 181 D CB -0.188 40.704 40.800 0.154 0.000 1.046 181 D HN 0.317 nan 8.370 nan 0.000 0.517 182 L N 2.459 123.679 121.223 -0.005 0.000 2.131 182 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 182 L C 2.353 179.185 176.870 -0.064 0.000 1.092 182 L CA 0.452 55.221 54.840 -0.117 0.000 0.759 182 L CB -0.253 41.665 42.059 -0.235 0.000 0.903 182 L HN 0.265 nan 8.230 nan 0.000 0.435 183 V N 0.412 120.308 119.914 -0.030 0.000 2.261 183 V HA -0.288 3.827 4.120 -0.008 0.000 0.246 183 V C 2.804 178.888 176.094 -0.015 0.000 1.047 183 V CA 2.005 64.290 62.300 -0.024 0.000 1.015 183 V CB -0.850 30.968 31.823 -0.009 0.000 0.642 183 V HN 0.480 nan 8.190 nan 0.000 0.446 184 A N -0.177 122.653 122.820 0.017 0.000 1.898 184 A HA -0.058 4.258 4.320 -0.008 0.000 0.216 184 A C 2.391 179.959 177.584 -0.027 0.000 1.181 184 A CA 1.996 54.048 52.037 0.024 0.000 0.620 184 A CB -0.811 18.235 19.000 0.077 0.000 0.819 184 A HN 0.571 nan 8.150 nan 0.000 0.442 185 A N -1.029 121.768 122.820 -0.038 0.000 1.933 185 A HA -0.068 4.248 4.320 -0.008 0.000 0.218 185 A C 2.253 179.620 177.584 -0.362 0.000 1.175 185 A CA 2.200 54.049 52.037 -0.313 0.000 0.628 185 A CB -1.287 17.692 19.000 -0.036 0.000 0.814 185 A HN 0.417 nan 8.150 nan 0.000 0.444 186 T N -0.411 114.045 114.554 -0.164 0.000 2.737 186 T HA -0.169 4.176 4.350 -0.008 0.000 0.269 186 T C 2.259 176.867 174.700 -0.153 0.000 1.040 186 T CA 1.963 63.976 62.100 -0.145 0.000 1.142 186 T CB -0.262 68.550 68.868 -0.094 0.000 0.861 186 T HN 0.604 nan 8.240 nan 0.000 0.456 187 S N 0.177 115.802 115.700 -0.125 0.000 2.406 187 S HA 0.116 4.581 4.470 -0.008 0.000 0.224 187 S C 2.043 176.583 174.600 -0.100 0.000 1.030 187 S CA 0.306 58.453 58.200 -0.087 0.000 0.958 187 S CB -0.370 62.804 63.200 -0.044 0.000 0.811 187 S HN 0.436 nan 8.310 nan 0.000 0.489 188 L N 1.150 122.289 121.223 -0.140 0.000 2.046 188 L HA -0.065 4.270 4.340 -0.008 0.000 0.208 188 L C 2.409 179.204 176.870 -0.125 0.000 1.077 188 L CA 1.251 56.049 54.840 -0.071 0.000 0.747 188 L CB -0.593 41.489 42.059 0.037 0.000 0.896 188 L HN 0.361 nan 8.230 nan 0.000 0.432 189 I N 0.036 120.336 120.570 -0.449 0.000 2.208 189 I HA -0.350 3.815 4.170 -0.008 0.000 0.245 189 I C 2.728 178.781 176.117 -0.107 0.000 1.097 189 I CA 1.574 62.627 61.300 -0.411 0.000 1.363 189 I CB -0.291 37.400 38.000 -0.514 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 K N 0.971 121.314 120.400 -0.094 0.000 2.116 190 K HA -0.139 4.177 4.320 -0.008 0.000 0.203 190 K C 1.867 178.467 176.600 -0.000 0.000 1.052 190 K CA 1.139 57.407 56.287 -0.033 0.000 0.952 190 K CB 0.125 32.603 32.500 -0.036 0.000 0.729 190 K HN 0.330 nan 8.250 nan 0.000 0.446 191 E N -0.042 120.160 120.200 0.003 0.000 2.008 191 E HA -0.131 4.215 4.350 -0.008 0.000 0.191 191 E C 1.993 178.625 176.600 0.052 0.000 0.986 191 E CA 1.850 58.267 56.400 0.027 0.000 0.807 191 E CB -0.203 29.513 29.700 0.027 0.000 0.766 191 E HN 0.463 nan 8.360 nan 0.000 0.450 192 T N -2.008 112.597 114.554 0.086 0.000 2.962 192 T HA 0.009 4.355 4.350 -0.008 0.000 0.270 192 T C 1.705 176.468 174.700 0.106 0.000 1.088 192 T CA 0.852 63.017 62.100 0.108 0.000 1.127 192 T CB -0.222 68.746 68.868 0.166 0.000 0.883 192 T HN 0.414 nan 8.240 nan 0.000 0.493 193 G N 1.102 109.968 108.800 0.110 0.000 2.168 193 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.263 193 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.263 193 G C -0.007 174.971 174.900 0.131 0.000 0.977 193 G CA 0.325 45.486 45.100 0.101 0.000 0.659 193 G HN 0.662 nan 8.290 nan 0.000 0.533 194 L N 0.746 122.083 121.223 0.191 0.000 2.397 194 L HA 0.585 4.920 4.340 -0.008 0.000 0.271 194 L C 1.177 178.186 176.870 0.233 0.000 1.148 194 L CA -0.160 54.772 54.840 0.154 0.000 0.825 194 L CB 1.157 43.263 42.059 0.079 0.000 1.117 194 L HN 0.308 nan 8.230 nan 0.000 0.456 195 A N 3.008 125.879 122.820 0.085 0.000 2.409 195 A HA 0.315 4.630 4.320 -0.008 0.000 0.267 195 A C -1.315 176.221 177.584 -0.080 0.000 1.127 195 A CA -0.239 51.829 52.037 0.052 0.000 0.795 195 A CB -0.067 18.980 19.000 0.079 0.000 1.061 195 A HN 0.600 nan 8.150 nan 0.000 0.502 196 W N 1.683 122.799 121.300 -0.307 0.000 2.429 196 W HA 0.583 5.239 4.660 -0.007 0.000 0.314 196 W C -0.843 175.343 176.519 -0.554 0.000 1.062 196 W CA 0.091 57.213 57.345 -0.371 0.000 1.211 196 W CB 0.846 30.089 29.460 -0.361 0.000 1.305 196 W HN 0.578 nan 8.180 nan 0.000 0.476 197 Y N 1.596 121.732 120.300 -0.272 0.000 2.393 197 Y HA 0.315 4.860 4.550 -0.007 0.000 0.341 197 Y C 0.616 176.333 175.900 -0.304 0.000 0.988 197 Y CA -0.993 56.970 58.100 -0.228 0.000 1.078 197 Y CB 2.033 40.348 38.460 -0.241 0.000 1.203 197 Y HN 0.254 nan 8.280 nan 0.000 0.453 198 S N 1.624 117.333 115.700 0.015 0.000 2.498 198 S HA 0.253 4.719 4.470 -0.008 0.000 0.281 198 S C 0.897 175.569 174.600 0.120 0.000 1.265 198 S CA 0.154 58.381 58.200 0.046 0.000 1.071 198 S CB -0.046 63.432 63.200 0.464 0.000 0.894 198 S HN 0.984 nan 8.310 nan 0.000 0.491 199 G N 3.132 111.988 108.800 0.093 0.000 3.575 199 G HA2 0.240 4.195 3.960 -0.008 0.000 0.273 199 G HA3 0.240 4.195 3.960 -0.008 0.000 0.273 199 G C -0.320 174.690 174.900 0.184 0.000 1.053 199 G CA -0.279 44.889 45.100 0.114 0.000 0.803 199 G HN 0.687 nan 8.290 nan 0.000 0.528 200 D N 0.073 120.602 120.400 0.215 0.000 2.478 200 D HA 0.104 4.739 4.640 -0.008 0.000 0.240 200 D C -0.075 176.310 176.300 0.142 0.000 1.364 200 D CA -0.406 53.705 54.000 0.185 0.000 0.987 200 D CB 1.568 42.498 40.800 0.218 0.000 1.328 200 D HN -0.133 nan 8.370 nan 0.000 0.584 201 D N 2.088 122.533 120.400 0.075 0.000 2.170 201 D HA -0.155 4.480 4.640 -0.008 0.000 0.193 201 D C -0.844 175.445 176.300 -0.018 0.000 1.004 201 D CA 1.093 55.094 54.000 0.001 0.000 0.860 201 D CB -0.468 40.330 40.800 -0.003 0.000 0.931 201 D HN 0.478 nan 8.370 nan 0.000 0.448 202 P HA -0.043 nan 4.420 nan 0.000 0.234 202 P C 1.258 178.550 177.300 -0.014 0.000 1.167 202 P CA 0.694 63.791 63.100 -0.005 0.000 0.763 202 P CB 0.009 31.714 31.700 0.007 0.000 0.835 203 L N -1.372 119.871 121.223 0.033 0.000 2.808 203 L HA 0.198 4.534 4.340 -0.008 0.000 0.246 203 L C 1.705 178.643 176.870 0.113 0.000 1.153 203 L CA -0.170 54.676 54.840 0.010 0.000 0.956 203 L CB -0.476 41.591 42.059 0.014 0.000 1.270 203 L HN -0.136 nan 8.230 nan 0.000 0.528 204 N N 1.269 119.988 118.700 0.032 0.000 2.018 204 N HA -0.226 4.509 4.740 -0.008 0.000 0.196 204 N C 1.772 177.325 175.510 0.071 0.000 1.043 204 N CA 1.470 54.477 53.050 -0.073 0.000 0.856 204 N CB -0.228 37.789 38.487 -0.784 0.000 1.042 204 N HN 0.212 nan 8.380 nan 0.000 0.423 205 L N 1.117 122.313 121.223 -0.044 0.000 2.093 205 L HA -0.029 4.306 4.340 -0.008 0.000 0.208 205 L C 2.046 178.875 176.870 -0.069 0.000 1.085 205 L CA 1.137 55.960 54.840 -0.028 0.000 0.755 205 L CB -0.578 41.471 42.059 -0.017 0.000 0.904 205 L HN -0.078 nan 8.230 nan 0.000 0.435 206 V N -1.259 118.602 119.914 -0.088 0.000 2.332 206 V HA -0.323 3.792 4.120 -0.008 0.000 0.248 206 V C 2.215 178.191 176.094 -0.197 0.000 1.055 206 V CA 2.322 64.508 62.300 -0.189 0.000 1.038 206 V CB -0.936 30.694 31.823 -0.321 0.000 0.651 206 V HN 0.577 nan 8.190 nan 0.000 0.450 207 W N -0.463 120.825 121.300 -0.020 0.000 2.402 207 W HA -0.043 4.613 4.660 -0.007 0.000 0.286 207 W C 2.311 178.768 176.519 -0.102 0.000 1.221 207 W CA 0.510 57.848 57.345 -0.012 0.000 1.257 207 W CB -0.261 29.248 29.460 0.082 0.000 1.120 207 W HN 0.168 nan 8.180 nan 0.000 0.551 208 L N -0.200 121.023 121.223 -0.001 0.000 2.056 208 L HA -0.185 4.151 4.340 -0.008 0.000 0.207 208 L C 2.646 179.239 176.870 -0.462 0.000 1.078 208 L CA 1.231 55.822 54.840 -0.416 0.000 0.749 208 L CB -1.260 40.216 42.059 -0.972 0.000 0.901 208 L HN -0.014 nan 8.230 nan 0.000 0.433 209 A N -0.066 122.568 122.820 -0.311 0.000 1.972 209 A HA -0.124 4.192 4.320 -0.008 0.000 0.219 209 A C 2.075 179.692 177.584 0.056 0.000 1.169 209 A CA 1.267 53.327 52.037 0.037 0.000 0.635 209 A CB -0.517 18.519 19.000 0.060 0.000 0.810 209 A HN 0.422 nan 8.150 nan 0.000 0.446 210 L N -1.516 119.713 121.223 0.010 0.000 2.592 210 L HA 0.244 4.580 4.340 -0.008 0.000 0.227 210 L C 1.411 178.308 176.870 0.046 0.000 1.127 210 L CA 0.528 55.379 54.840 0.019 0.000 0.884 210 L CB -0.027 42.026 42.059 -0.010 0.000 1.065 210 L HN 0.580 nan 8.230 nan 0.000 0.457 211 G N -0.182 108.653 108.800 0.059 0.000 2.143 211 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.175 211 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.175 211 G C 0.471 175.393 174.900 0.038 0.000 1.004 211 G CA -0.368 44.760 45.100 0.046 0.000 0.671 211 G HN 0.456 nan 8.290 nan 0.000 0.512 212 G N -0.356 108.479 108.800 0.059 0.000 2.606 212 G HA2 0.494 4.449 3.960 -0.008 0.000 0.252 212 G HA3 0.494 4.449 3.960 -0.008 0.000 0.252 212 G C 0.930 175.765 174.900 -0.108 0.000 1.206 212 G CA 0.723 45.831 45.100 0.015 0.000 0.861 212 G HN 0.637 nan 8.290 nan 0.000 0.561 213 S N -0.615 114.896 115.700 -0.315 0.000 2.511 213 S HA 0.462 4.928 4.470 -0.008 0.000 0.214 213 S C 0.933 175.325 174.600 -0.346 0.000 0.997 213 S CA 0.483 58.470 58.200 -0.355 0.000 0.908 213 S CB 0.261 63.144 63.200 -0.529 0.000 0.803 213 S HN 1.413 nan 8.310 nan 0.000 0.504 214 G N 0.841 109.384 108.800 -0.429 0.000 2.351 214 G HA2 0.374 4.330 3.960 -0.008 0.000 0.279 214 G HA3 0.374 4.330 3.960 -0.008 0.000 0.279 214 G C -1.938 172.817 174.900 -0.241 0.000 1.297 214 G CA -0.959 43.857 45.100 -0.474 0.000 0.886 214 G HN 0.214 nan 8.290 nan 0.000 0.493 215 F N -1.032 119.069 119.950 0.251 0.000 2.613 215 F HA 0.826 5.349 4.527 -0.007 0.000 0.314 215 F C -0.030 175.827 175.800 0.096 0.000 1.075 215 F CA -1.208 56.902 58.000 0.184 0.000 0.945 215 F CB 2.223 41.299 39.000 0.126 0.000 1.310 215 F HN 0.323 nan 8.300 nan 0.000 0.467 216 I N 1.775 122.483 120.570 0.229 0.000 2.698 216 I HA 0.208 4.373 4.170 -0.008 0.000 0.276 216 I C -0.191 175.967 176.117 0.069 0.000 1.166 216 I CA -0.177 61.148 61.300 0.042 0.000 1.101 216 I CB 1.179 39.109 38.000 -0.117 0.000 1.305 216 I HN 0.690 nan 8.210 nan 0.000 0.526 217 S N 2.945 118.706 115.700 0.102 0.000 2.655 217 S HA 0.499 4.964 4.470 -0.008 0.000 0.265 217 S C 0.808 175.463 174.600 0.091 0.000 1.240 217 S CA -0.295 57.957 58.200 0.086 0.000 0.986 217 S CB 1.696 64.944 63.200 0.078 0.000 0.985 217 S HN 0.298 nan 8.310 nan 0.000 0.562 218 V N 2.156 122.140 119.914 0.118 0.000 2.854 218 V HA 0.099 4.214 4.120 -0.008 0.000 0.236 218 V C 1.937 178.174 176.094 0.239 0.000 1.157 218 V CA 0.858 63.273 62.300 0.192 0.000 1.187 218 V CB -0.530 31.363 31.823 0.116 0.000 0.949 218 V HN 0.909 nan 8.190 nan 0.000 0.488 219 I N 0.146 120.792 120.570 0.126 0.000 2.850 219 I HA 0.005 4.170 4.170 -0.008 0.000 0.266 219 I C 2.090 178.276 176.117 0.115 0.000 1.257 219 I CA 1.596 62.959 61.300 0.105 0.000 1.465 219 I CB -1.031 37.000 38.000 0.051 0.000 1.091 219 I HN 0.274 nan 8.210 nan 0.000 0.467 220 G N 0.824 109.681 108.800 0.095 0.000 2.479 220 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.220 220 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.220 220 G C 1.149 176.075 174.900 0.043 0.000 1.115 220 G CA 1.074 46.201 45.100 0.044 0.000 0.757 220 G HN 0.530 nan 8.290 nan 0.000 0.560 221 H N 0.306 119.408 119.070 0.054 0.000 2.387 221 H HA 0.172 4.724 4.556 -0.007 0.000 0.299 221 H C 2.709 178.098 175.328 0.102 0.000 1.090 221 H CA 1.494 57.587 56.048 0.076 0.000 1.332 221 H CB 0.118 29.908 29.762 0.047 0.000 1.386 221 H HN 0.422 nan 8.280 nan 0.000 0.516 222 A N -0.448 122.493 122.820 0.201 0.000 2.095 222 A HA 0.527 4.843 4.320 -0.008 0.000 0.212 222 A C 1.434 179.084 177.584 0.111 0.000 1.162 222 A CA 0.663 52.784 52.037 0.140 0.000 0.753 222 A CB 0.251 19.308 19.000 0.095 0.000 0.840 222 A HN 0.326 nan 8.150 nan 0.000 0.468 223 A N -0.134 122.740 122.820 0.089 0.000 3.234 223 A HA 0.523 4.839 4.320 -0.008 0.000 0.247 223 A C -1.444 176.166 177.584 0.044 0.000 0.938 223 A CA -0.510 51.564 52.037 0.061 0.000 1.039 223 A CB 0.318 19.346 19.000 0.047 0.000 1.197 223 A HN 0.175 nan 8.150 nan 0.000 0.498 224 P HA -0.184 nan 4.420 nan 0.000 0.215 224 P C 1.458 178.758 177.300 -0.000 0.000 1.157 224 P CA 1.910 65.007 63.100 -0.006 0.000 0.868 224 P CB -0.074 31.584 31.700 -0.070 0.000 0.788 225 T N 0.276 114.822 114.554 -0.013 0.000 2.746 225 T HA -0.082 4.263 4.350 -0.008 0.000 0.267 225 T C 2.138 176.861 174.700 0.039 0.000 1.039 225 T CA 1.750 63.851 62.100 0.002 0.000 1.142 225 T CB -0.891 67.973 68.868 -0.008 0.000 0.866 225 T HN 0.119 nan 8.240 nan 0.000 0.444 226 A N 1.399 124.244 122.820 0.042 0.000 1.877 226 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 226 A C 2.339 179.972 177.584 0.083 0.000 1.186 226 A CA 1.195 53.265 52.037 0.055 0.000 0.620 226 A CB -0.921 18.104 19.000 0.041 0.000 0.822 226 A HN 0.457 nan 8.150 nan 0.000 0.443 227 L N -1.075 120.200 121.223 0.086 0.000 2.042 227 L HA -0.221 4.114 4.340 -0.008 0.000 0.210 227 L C 2.820 179.854 176.870 0.274 0.000 1.076 227 L CA 1.876 56.805 54.840 0.148 0.000 0.749 227 L CB -0.471 41.672 42.059 0.140 0.000 0.893 227 L HN 0.451 nan 8.230 nan 0.000 0.432 228 R N 0.753 121.364 120.500 0.185 0.000 2.081 228 R HA -0.223 4.112 4.340 -0.008 0.000 0.235 228 R C 2.055 178.491 176.300 0.228 0.000 1.131 228 R CA 1.887 58.095 56.100 0.180 0.000 0.960 228 R CB -0.484 29.864 30.300 0.080 0.000 0.856 228 R HN 0.399 nan 8.270 nan 0.000 0.436 229 E N -0.171 120.129 120.200 0.167 0.000 2.150 229 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 229 E C 1.943 178.654 176.600 0.185 0.000 0.985 229 E CA 1.026 57.515 56.400 0.149 0.000 0.814 229 E CB -0.149 29.609 29.700 0.097 0.000 0.752 229 E HN 0.443 nan 8.360 nan 0.000 0.466 230 L N 0.215 121.568 121.223 0.217 0.000 2.017 230 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 230 L C 2.430 179.499 176.870 0.332 0.000 1.073 230 L CA 1.740 56.719 54.840 0.231 0.000 0.745 230 L CB -0.420 41.752 42.059 0.188 0.000 0.894 230 L HN 0.301 nan 8.230 nan 0.000 0.432 231 Y N 0.844 121.340 120.300 0.327 0.000 2.070 231 Y HA -0.359 4.188 4.550 -0.005 0.000 0.280 231 Y C 2.935 178.954 175.900 0.198 0.000 1.148 231 Y CA 2.820 61.074 58.100 0.257 0.000 1.125 231 Y CB -0.655 37.869 38.460 0.107 0.000 0.975 231 Y HN 0.423 nan 8.280 nan 0.000 0.492 232 T N -2.569 112.168 114.554 0.305 0.000 2.720 232 T HA -0.208 4.138 4.350 -0.008 0.000 0.268 232 T C 2.088 176.831 174.700 0.070 0.000 1.037 232 T CA 1.795 63.997 62.100 0.169 0.000 1.144 232 T CB -0.989 67.986 68.868 0.179 0.000 0.864 232 T HN 0.355 nan 8.240 nan 0.000 0.444 233 S N 0.941 116.703 115.700 0.104 0.000 2.359 233 S HA -0.015 4.450 4.470 -0.008 0.000 0.224 233 S C 1.437 176.068 174.600 0.052 0.000 1.035 233 S CA 1.442 59.687 58.200 0.074 0.000 1.018 233 S CB -0.724 62.534 63.200 0.098 0.000 0.876 233 S HN 0.587 nan 8.310 nan 0.000 0.448 234 F N 2.397 122.312 119.950 -0.058 0.000 2.102 234 F HA -0.136 4.386 4.527 -0.008 0.000 0.298 234 F C 2.367 178.083 175.800 -0.141 0.000 1.105 234 F CA 1.923 59.870 58.000 -0.088 0.000 1.239 234 F CB -0.466 38.478 39.000 -0.094 0.000 0.991 234 F HN 0.143 nan 8.300 nan 0.000 0.474 235 E N 0.702 120.862 120.200 -0.066 0.000 2.097 235 E HA -0.258 4.087 4.350 -0.008 0.000 0.196 235 E C 1.712 178.226 176.600 -0.142 0.000 1.000 235 E CA 2.157 58.468 56.400 -0.148 0.000 0.804 235 E CB -0.388 29.201 29.700 -0.184 0.000 0.740 235 E HN 0.641 nan 8.360 nan 0.000 0.454 236 E N -1.547 118.590 120.200 -0.105 0.000 2.489 236 E HA 0.149 4.495 4.350 -0.008 0.000 0.193 236 E C 0.944 177.471 176.600 -0.121 0.000 1.057 236 E CA 0.343 56.693 56.400 -0.084 0.000 0.866 236 E CB 0.391 30.069 29.700 -0.036 0.000 0.916 236 E HN 0.432 nan 8.360 nan 0.000 0.500 237 G N 2.368 111.046 108.800 -0.202 0.000 2.157 237 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.248 237 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.248 237 G C 0.079 174.894 174.900 -0.141 0.000 0.979 237 G CA 0.166 45.135 45.100 -0.220 0.000 0.650 237 G HN 0.285 nan 8.290 nan 0.000 0.529 238 D N 1.265 121.610 120.400 -0.092 0.000 2.619 238 D HA 0.296 4.931 4.640 -0.008 0.000 0.224 238 D C 1.943 178.230 176.300 -0.020 0.000 1.133 238 D CA -0.548 53.427 54.000 -0.042 0.000 1.017 238 D CB -0.190 40.602 40.800 -0.013 0.000 1.077 238 D HN 0.116 nan 8.370 nan 0.000 0.503 239 L N 1.941 123.141 121.223 -0.038 0.000 2.083 239 L HA -0.133 4.202 4.340 -0.008 0.000 0.209 239 L C 2.347 179.236 176.870 0.030 0.000 1.083 239 L CA 0.758 55.604 54.840 0.009 0.000 0.752 239 L CB -0.749 41.304 42.059 -0.010 0.000 0.899 239 L HN 0.242 nan 8.230 nan 0.000 0.433 240 V N -0.086 119.835 119.914 0.012 0.000 2.332 240 V HA -0.280 3.836 4.120 -0.008 0.000 0.248 240 V C 2.753 178.861 176.094 0.024 0.000 1.055 240 V CA 1.715 64.024 62.300 0.015 0.000 1.038 240 V CB -0.628 31.198 31.823 0.006 0.000 0.651 240 V HN 0.378 nan 8.190 nan 0.000 0.450 241 R N 0.993 121.509 120.500 0.026 0.000 2.081 241 R HA -0.078 4.257 4.340 -0.008 0.000 0.235 241 R C 2.162 178.493 176.300 0.051 0.000 1.131 241 R CA 1.882 58.002 56.100 0.034 0.000 0.960 241 R CB -0.992 29.328 30.300 0.033 0.000 0.856 241 R HN 0.445 nan 8.270 nan 0.000 0.436 242 A N 1.415 124.278 122.820 0.071 0.000 1.877 242 A HA -0.218 4.097 4.320 -0.008 0.000 0.216 242 A C 2.122 179.749 177.584 0.071 0.000 1.186 242 A CA 1.927 54.025 52.037 0.100 0.000 0.620 242 A CB -0.633 18.468 19.000 0.168 0.000 0.822 242 A HN 0.570 nan 8.150 nan 0.000 0.443 243 R N -0.267 120.269 120.500 0.059 0.000 2.189 243 R HA -0.005 4.330 4.340 -0.008 0.000 0.218 243 R C 1.546 177.860 176.300 0.025 0.000 1.074 243 R CA 1.460 57.582 56.100 0.037 0.000 0.991 243 R CB -0.404 29.915 30.300 0.031 0.000 0.883 243 R HN 0.597 nan 8.270 nan 0.000 0.457 244 E N 1.155 121.371 120.200 0.027 0.000 2.107 244 E HA -0.056 4.290 4.350 -0.008 0.000 0.191 244 E C 1.990 178.602 176.600 0.021 0.000 0.982 244 E CA 1.115 57.528 56.400 0.021 0.000 0.809 244 E CB -0.044 29.668 29.700 0.021 0.000 0.756 244 E HN 0.375 nan 8.360 nan 0.000 0.459 245 I N 1.346 121.934 120.570 0.029 0.000 2.202 245 I HA -0.247 3.918 4.170 -0.008 0.000 0.242 245 I C 2.368 178.494 176.117 0.014 0.000 1.091 245 I CA 0.935 62.251 61.300 0.028 0.000 1.368 245 I CB -0.276 37.751 38.000 0.044 0.000 1.058 245 I HN 0.097 nan 8.210 nan 0.000 0.410 246 N N 1.309 120.015 118.700 0.010 0.000 2.043 246 N HA -0.202 4.534 4.740 -0.008 0.000 0.193 246 N C 1.841 177.346 175.510 -0.009 0.000 1.037 246 N CA 1.990 55.033 53.050 -0.012 0.000 0.851 246 N CB -0.134 38.346 38.487 -0.012 0.000 1.027 246 N HN 0.320 nan 8.380 nan 0.000 0.422 247 A N 0.047 122.867 122.820 -0.000 0.000 1.933 247 A HA -0.121 4.194 4.320 -0.008 0.000 0.218 247 A C 2.127 179.713 177.584 0.002 0.000 1.175 247 A CA 1.702 53.739 52.037 -0.000 0.000 0.628 247 A CB -0.661 18.341 19.000 0.003 0.000 0.814 247 A HN 0.335 nan 8.150 nan 0.000 0.444 248 K N 0.256 120.660 120.400 0.006 0.000 2.063 248 K HA -0.039 4.276 4.320 -0.008 0.000 0.208 248 K C 1.474 178.079 176.600 0.008 0.000 1.048 248 K CA 1.514 57.807 56.287 0.009 0.000 0.928 248 K CB -0.545 31.963 32.500 0.014 0.000 0.713 248 K HN 0.478 nan 8.250 nan 0.000 0.442 249 L N 0.512 121.737 121.223 0.004 0.000 2.610 249 L HA 0.010 4.345 4.340 -0.008 0.000 0.232 249 L C 1.773 178.644 176.870 0.001 0.000 1.149 249 L CA 0.208 55.050 54.840 0.003 0.000 0.872 249 L CB -0.256 41.800 42.059 -0.005 0.000 0.992 249 L HN 0.118 nan 8.230 nan 0.000 0.447 250 S N 1.031 116.731 115.700 -0.000 0.000 2.372 250 S HA -0.149 4.316 4.470 -0.008 0.000 0.227 250 S C -0.375 174.228 174.600 0.004 0.000 1.044 250 S CA 1.646 59.846 58.200 0.000 0.000 1.050 250 S CB -1.033 62.166 63.200 -0.000 0.000 0.901 250 S HN 0.343 nan 8.310 nan 0.000 0.447 251 P HA -0.082 nan 4.420 nan 0.000 0.217 251 P C 1.270 178.576 177.300 0.010 0.000 1.148 251 P CA 0.913 64.018 63.100 0.008 0.000 0.828 251 P CB -0.139 31.567 31.700 0.009 0.000 0.783 252 L N -1.585 119.646 121.223 0.012 0.000 2.056 252 L HA -0.136 4.199 4.340 -0.008 0.000 0.207 252 L C 2.347 179.227 176.870 0.016 0.000 1.078 252 L CA 1.234 56.084 54.840 0.016 0.000 0.749 252 L CB -1.159 40.913 42.059 0.021 0.000 0.901 252 L HN -0.119 nan 8.230 nan 0.000 0.433 253 V N 0.321 120.242 119.914 0.012 0.000 2.295 253 V HA -0.311 3.804 4.120 -0.008 0.000 0.246 253 V C 2.811 178.914 176.094 0.014 0.000 1.049 253 V CA 1.882 64.190 62.300 0.014 0.000 1.024 253 V CB -0.866 30.962 31.823 0.009 0.000 0.648 253 V HN 0.485 nan 8.190 nan 0.000 0.447 254 A N -0.022 122.804 122.820 0.011 0.000 1.883 254 A HA -0.168 4.147 4.320 -0.008 0.000 0.217 254 A C 2.433 180.023 177.584 0.010 0.000 1.186 254 A CA 2.285 54.328 52.037 0.010 0.000 0.624 254 A CB -0.864 18.140 19.000 0.008 0.000 0.822 254 A HN 0.589 nan 8.150 nan 0.000 0.444 255 A N -1.015 121.811 122.820 0.010 0.000 1.902 255 A HA -0.229 4.086 4.320 -0.008 0.000 0.217 255 A C 2.204 179.793 177.584 0.009 0.000 1.181 255 A CA 1.822 53.864 52.037 0.008 0.000 0.623 255 A CB -0.606 18.398 19.000 0.008 0.000 0.818 255 A HN 0.668 nan 8.150 nan 0.000 0.443 256 Q N -0.663 119.144 119.800 0.013 0.000 2.124 256 Q HA -0.136 4.200 4.340 -0.008 0.000 0.202 256 Q C 2.032 178.041 176.000 0.016 0.000 0.977 256 Q CA 1.561 57.373 55.803 0.015 0.000 0.850 256 Q CB -0.484 28.268 28.738 0.024 0.000 0.901 256 Q HN 0.610 nan 8.270 nan 0.000 0.429 257 G N 0.431 109.241 108.800 0.017 0.000 2.422 257 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.218 257 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.218 257 G C 1.390 176.297 174.900 0.013 0.000 1.146 257 G CA 0.501 45.612 45.100 0.017 0.000 0.769 257 G HN 0.277 nan 8.290 nan 0.000 0.547 258 R N -0.492 120.013 120.500 0.010 0.000 2.100 258 R HA 0.231 4.567 4.340 -0.008 0.000 0.220 258 R C 2.338 178.641 176.300 0.005 0.000 1.091 258 R CA 0.580 56.684 56.100 0.007 0.000 0.986 258 R CB -0.207 30.096 30.300 0.006 0.000 0.888 258 R HN 0.337 nan 8.270 nan 0.000 0.444 259 L N -0.749 120.476 121.223 0.004 0.000 2.408 259 L HA 0.292 4.627 4.340 -0.008 0.000 0.215 259 L C 0.708 177.578 176.870 -0.000 0.000 1.081 259 L CA 0.182 55.022 54.840 0.000 0.000 0.840 259 L CB 0.119 42.175 42.059 -0.004 0.000 1.002 259 L HN 0.302 nan 8.230 nan 0.000 0.468 260 G N -0.521 108.281 108.800 0.004 0.000 2.719 260 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.686 260 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.686 260 G C 0.581 175.480 174.900 -0.001 0.000 1.201 260 G CA -0.499 44.604 45.100 0.005 0.000 0.768 260 G HN 0.207 nan 8.290 nan 0.000 0.629 261 G N -0.422 108.382 108.800 0.007 0.000 2.476 261 G HA2 0.005 3.960 3.960 -0.008 0.000 0.218 261 G HA3 0.005 3.960 3.960 -0.008 0.000 0.218 261 G C 1.957 176.830 174.900 -0.044 0.000 1.164 261 G CA 2.582 47.680 45.100 -0.002 0.000 0.768 261 G HN 1.463 nan 8.290 nan 0.000 0.560 262 V N 1.150 121.041 119.914 -0.039 0.000 2.223 262 V HA -0.202 3.913 4.120 -0.008 0.000 0.244 262 V C 3.128 179.178 176.094 -0.073 0.000 1.045 262 V CA 2.368 64.630 62.300 -0.065 0.000 1.000 262 V CB -0.930 30.875 31.823 -0.031 0.000 0.635 262 V HN 0.402 nan 8.190 nan 0.000 0.445 263 S N 0.370 116.046 115.700 -0.041 0.000 2.374 263 S HA -0.233 4.233 4.470 -0.008 0.000 0.227 263 S C 1.876 176.448 174.600 -0.046 0.000 1.037 263 S CA 2.044 60.223 58.200 -0.034 0.000 1.024 263 S CB -0.548 62.642 63.200 -0.017 0.000 0.861 263 S HN 0.461 nan 8.310 nan 0.000 0.456 264 L N 2.054 123.250 121.223 -0.045 0.000 1.994 264 L HA 0.007 4.342 4.340 -0.008 0.000 0.208 264 L C 2.404 179.230 176.870 -0.074 0.000 1.071 264 L CA 2.057 56.872 54.840 -0.042 0.000 0.745 264 L CB -1.221 40.824 42.059 -0.024 0.000 0.892 264 L HN 0.219 nan 8.230 nan 0.000 0.431 265 A N -0.393 122.344 122.820 -0.138 0.000 1.883 265 A HA -0.263 4.053 4.320 -0.008 0.000 0.217 265 A C 2.355 179.808 177.584 -0.219 0.000 1.186 265 A CA 2.308 54.182 52.037 -0.272 0.000 0.624 265 A CB -0.626 18.005 19.000 -0.615 0.000 0.822 265 A HN 0.570 nan 8.150 nan 0.000 0.444 266 K N -0.646 119.648 120.400 -0.178 0.000 2.103 266 K HA 0.039 4.355 4.320 -0.008 0.000 0.204 266 K C 2.318 178.872 176.600 -0.076 0.000 1.052 266 K CA 0.953 57.164 56.287 -0.126 0.000 0.945 266 K CB -0.271 32.164 32.500 -0.109 0.000 0.722 266 K HN 0.441 nan 8.250 nan 0.000 0.443 267 A N 1.564 124.348 122.820 -0.059 0.000 1.930 267 A HA -0.066 4.250 4.320 -0.008 0.000 0.217 267 A C 2.358 179.924 177.584 -0.030 0.000 1.175 267 A CA 1.694 53.710 52.037 -0.036 0.000 0.627 267 A CB -0.547 18.438 19.000 -0.026 0.000 0.815 267 A HN 0.310 nan 8.150 nan 0.000 0.443 268 A N -0.260 122.542 122.820 -0.030 0.000 1.898 268 A HA 0.002 4.318 4.320 -0.008 0.000 0.216 268 A C 2.163 179.742 177.584 -0.008 0.000 1.181 268 A CA 1.391 53.422 52.037 -0.009 0.000 0.620 268 A CB -0.559 18.445 19.000 0.007 0.000 0.819 268 A HN 0.458 nan 8.150 nan 0.000 0.442 269 L N -1.041 120.168 121.223 -0.023 0.000 2.046 269 L HA -0.185 4.150 4.340 -0.008 0.000 0.208 269 L C 2.801 179.637 176.870 -0.056 0.000 1.077 269 L CA 1.781 56.599 54.840 -0.037 0.000 0.747 269 L CB -0.450 41.580 42.059 -0.049 0.000 0.896 269 L HN 0.488 nan 8.230 nan 0.000 0.432 270 R N 0.639 121.110 120.500 -0.049 0.000 2.083 270 R HA -0.190 4.145 4.340 -0.008 0.000 0.237 270 R C 2.298 178.579 176.300 -0.033 0.000 1.137 270 R CA 1.500 57.574 56.100 -0.043 0.000 0.951 270 R CB -0.302 29.978 30.300 -0.033 0.000 0.851 270 R HN 0.304 nan 8.270 nan 0.000 0.434 271 L N 0.464 121.673 121.223 -0.023 0.000 2.265 271 L HA -0.169 4.166 4.340 -0.008 0.000 0.215 271 L C 1.854 178.717 176.870 -0.012 0.000 1.117 271 L CA 1.289 56.121 54.840 -0.013 0.000 0.782 271 L CB -0.161 41.895 42.059 -0.005 0.000 0.914 271 L HN 0.367 nan 8.230 nan 0.000 0.441 272 Q N -0.626 119.162 119.800 -0.019 0.000 2.320 272 Q HA 0.146 4.481 4.340 -0.008 0.000 0.201 272 Q C 1.179 177.154 176.000 -0.043 0.000 0.910 272 Q CA 0.483 56.276 55.803 -0.016 0.000 0.946 272 Q CB 0.718 29.455 28.738 -0.001 0.000 1.062 272 Q HN 0.529 nan 8.270 nan 0.000 0.503 273 G N 1.336 110.107 108.800 -0.049 0.000 2.141 273 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.231 273 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.231 273 G C 0.032 174.877 174.900 -0.091 0.000 0.984 273 G CA -0.356 44.710 45.100 -0.057 0.000 0.660 273 G HN 0.337 nan 8.290 nan 0.000 0.525 274 I N 1.342 121.841 120.570 -0.118 0.000 2.464 274 I HA 0.225 4.390 4.170 -0.008 0.000 0.277 274 I C -0.137 175.921 176.117 -0.099 0.000 1.040 274 I CA -0.935 60.276 61.300 -0.148 0.000 1.153 274 I CB 1.220 39.059 38.000 -0.268 0.000 1.274 274 I HN 0.053 nan 8.210 nan 0.000 0.469 275 N N 5.585 124.242 118.700 -0.071 0.000 2.411 275 N HA 0.157 4.892 4.740 -0.008 0.000 0.259 275 N C 0.320 175.800 175.510 -0.050 0.000 1.103 275 N CA -0.137 52.883 53.050 -0.050 0.000 0.954 275 N CB 1.407 39.875 38.487 -0.032 0.000 1.085 275 N HN 0.437 nan 8.380 nan 0.000 0.485 276 V N 1.112 120.994 119.914 -0.055 0.000 3.070 276 V HA 0.592 4.708 4.120 -0.008 0.000 0.345 276 V C 0.968 177.029 176.094 -0.056 0.000 1.403 276 V CA 0.076 62.336 62.300 -0.067 0.000 1.155 276 V CB -0.514 31.252 31.823 -0.096 0.000 1.140 276 V HN 0.755 nan 8.190 nan 0.000 0.505 277 G N 0.878 109.670 108.800 -0.014 0.000 2.693 277 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.226 277 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.226 277 G C -0.905 174.012 174.900 0.029 0.000 1.354 277 G CA 0.157 45.276 45.100 0.032 0.000 0.873 277 G HN 0.530 nan 8.290 nan 0.000 0.562 278 D N 1.168 121.618 120.400 0.084 0.000 2.392 278 D HA 0.686 5.321 4.640 -0.008 0.000 0.246 278 D C -1.913 174.484 176.300 0.162 0.000 1.013 278 D CA -0.766 53.280 54.000 0.077 0.000 0.993 278 D CB 1.726 42.561 40.800 0.059 0.000 1.219 278 D HN 0.367 nan 8.370 nan 0.000 0.538 279 P HA 0.292 nan 4.420 nan 0.000 0.279 279 P C -0.530 176.874 177.300 0.174 0.000 1.276 279 P CA -0.520 62.691 63.100 0.185 0.000 0.801 279 P CB 1.313 33.062 31.700 0.082 0.000 1.127 280 R N 0.119 120.724 120.500 0.174 0.000 2.428 280 R HA 0.448 4.784 4.340 -0.008 0.000 0.294 280 R C 0.177 176.486 176.300 0.014 0.000 1.000 280 R CA -1.008 55.108 56.100 0.027 0.000 0.960 280 R CB 0.440 30.700 30.300 -0.067 0.000 1.076 280 R HN 0.438 nan 8.270 nan 0.000 0.475 281 L N 4.093 125.308 121.223 -0.014 0.000 2.506 281 L HA 0.029 4.364 4.340 -0.008 0.000 0.281 281 L C -0.792 176.065 176.870 -0.021 0.000 1.228 281 L CA -0.889 53.941 54.840 -0.016 0.000 0.850 281 L CB 0.288 42.333 42.059 -0.023 0.000 1.110 281 L HN 0.517 nan 8.230 nan 0.000 0.496 282 P HA 0.024 nan 4.420 nan 0.000 0.242 282 P C 0.152 177.446 177.300 -0.009 0.000 1.197 282 P CA 0.449 63.538 63.100 -0.018 0.000 0.765 282 P CB 0.174 31.858 31.700 -0.026 0.000 0.936 283 I N 0.956 121.526 120.570 -0.000 0.000 2.575 283 I HA 0.223 4.388 4.170 -0.008 0.000 0.285 283 I C 0.948 177.071 176.117 0.011 0.000 1.085 283 I CA -0.060 61.244 61.300 0.007 0.000 1.403 283 I CB 0.186 38.197 38.000 0.019 0.000 1.409 283 I HN -0.041 nan 8.210 nan 0.000 0.557 284 M N 3.627 123.231 119.600 0.007 0.000 2.572 284 M HA 0.573 5.048 4.480 -0.008 0.000 0.299 284 M C -0.171 176.132 176.300 0.005 0.000 1.205 284 M CA -0.740 54.564 55.300 0.007 0.000 0.876 284 M CB 2.404 35.006 32.600 0.002 0.000 1.728 284 M HN 0.651 nan 8.290 nan 0.000 0.458 285 A N 2.079 124.903 122.820 0.006 0.000 2.346 285 A HA 0.667 4.983 4.320 -0.008 0.000 0.252 285 A C -2.516 175.067 177.584 -0.002 0.000 1.089 285 A CA -1.031 51.007 52.037 0.001 0.000 0.797 285 A CB -0.692 18.310 19.000 0.004 0.000 1.047 285 A HN 0.456 nan 8.150 nan 0.000 0.494 286 P HA 0.195 nan 4.420 nan 0.000 0.275 286 P C -0.533 176.765 177.300 -0.002 0.000 1.228 286 P CA -0.359 62.739 63.100 -0.004 0.000 0.786 286 P CB 0.544 32.241 31.700 -0.005 0.000 0.927 287 N N 0.761 119.460 118.700 -0.002 0.000 2.322 287 N HA 0.025 4.760 4.740 -0.008 0.000 0.270 287 N C 0.779 176.288 175.510 -0.001 0.000 1.286 287 N CA -0.168 52.882 53.050 -0.001 0.000 0.948 287 N CB -0.104 38.382 38.487 -0.001 0.000 1.164 287 N HN 0.227 nan 8.380 nan 0.000 0.551 288 E N -0.886 119.314 120.200 -0.001 0.000 2.070 288 E HA -0.245 4.101 4.350 -0.008 0.000 0.197 288 E C 1.732 178.332 176.600 -0.000 0.000 1.004 288 E CA 1.788 58.188 56.400 -0.001 0.000 0.805 288 E CB -0.289 29.411 29.700 -0.000 0.000 0.744 288 E HN 0.578 nan 8.360 nan 0.000 0.451 289 Q N 0.640 120.440 119.800 -0.000 0.000 2.079 289 Q HA -0.115 4.221 4.340 -0.008 0.000 0.200 289 Q C 1.959 177.959 176.000 0.001 0.000 0.974 289 Q CA 1.499 57.303 55.803 0.000 0.000 0.840 289 Q CB -0.059 28.680 28.738 0.001 0.000 0.898 289 Q HN 0.387 nan 8.270 nan 0.000 0.430 290 E N 0.084 120.284 120.200 0.000 0.000 2.110 290 E HA -0.136 4.209 4.350 -0.008 0.000 0.193 290 E C 1.854 178.454 176.600 -0.000 0.000 0.988 290 E CA 0.747 57.147 56.400 0.000 0.000 0.804 290 E CB -0.142 29.557 29.700 -0.001 0.000 0.745 290 E HN 0.299 nan 8.360 nan 0.000 0.458 291 L N 0.772 121.994 121.223 -0.001 0.000 2.191 291 L HA -0.180 4.156 4.340 -0.008 0.000 0.212 291 L C 2.364 179.234 176.870 0.000 0.000 1.103 291 L CA 0.849 55.688 54.840 -0.001 0.000 0.769 291 L CB -0.139 41.918 42.059 -0.002 0.000 0.908 291 L HN 0.091 nan 8.230 nan 0.000 0.438 292 E N 0.192 120.393 120.200 0.001 0.000 2.072 292 E HA -0.130 4.216 4.350 -0.008 0.000 0.190 292 E C 2.210 178.812 176.600 0.002 0.000 0.982 292 E CA 1.320 57.721 56.400 0.002 0.000 0.803 292 E CB -0.123 29.578 29.700 0.002 0.000 0.755 292 E HN 0.369 nan 8.360 nan 0.000 0.453 293 A N 0.343 123.164 122.820 0.002 0.000 1.933 293 A HA -0.135 4.180 4.320 -0.008 0.000 0.218 293 A C 2.119 179.705 177.584 0.004 0.000 1.175 293 A CA 1.337 53.376 52.037 0.003 0.000 0.628 293 A CB -0.628 18.373 19.000 0.003 0.000 0.814 293 A HN 0.332 nan 8.150 nan 0.000 0.444 294 L N -0.139 121.086 121.223 0.003 0.000 2.056 294 L HA -0.090 4.245 4.340 -0.008 0.000 0.207 294 L C 2.358 179.231 176.870 0.005 0.000 1.078 294 L CA 1.875 56.717 54.840 0.004 0.000 0.749 294 L CB -0.652 41.407 42.059 0.001 0.000 0.901 294 L HN 0.338 nan 8.230 nan 0.000 0.433 295 R N -0.335 120.167 120.500 0.005 0.000 2.091 295 R HA -0.176 4.159 4.340 -0.008 0.000 0.238 295 R C 2.131 178.436 176.300 0.008 0.000 1.136 295 R CA 1.843 57.947 56.100 0.006 0.000 0.959 295 R CB -0.349 29.954 30.300 0.005 0.000 0.856 295 R HN 0.560 nan 8.270 nan 0.000 0.437 296 E N 0.374 120.578 120.200 0.007 0.000 2.038 296 E HA -0.202 4.143 4.350 -0.008 0.000 0.195 296 E C 1.643 178.249 176.600 0.008 0.000 1.000 296 E CA 1.364 57.768 56.400 0.007 0.000 0.803 296 E CB -0.089 29.614 29.700 0.006 0.000 0.750 296 E HN 0.311 nan 8.360 nan 0.000 0.448 297 D N 0.301 120.706 120.400 0.008 0.000 2.117 297 D HA -0.142 4.493 4.640 -0.008 0.000 0.197 297 D C 1.974 178.281 176.300 0.013 0.000 0.987 297 D CA 1.132 55.138 54.000 0.010 0.000 0.829 297 D CB -0.127 40.679 40.800 0.009 0.000 0.961 297 D HN 0.196 nan 8.370 nan 0.000 0.460 298 M N 0.235 119.843 119.600 0.014 0.000 2.175 298 M HA -0.115 4.360 4.480 -0.008 0.000 0.264 298 M C 2.064 178.375 176.300 0.018 0.000 1.063 298 M CA 1.216 56.527 55.300 0.018 0.000 1.119 298 M CB -0.007 32.604 32.600 0.018 0.000 1.377 298 M HN -0.106 nan 8.290 nan 0.000 0.415 299 K N 0.239 120.648 120.400 0.015 0.000 2.103 299 K HA -0.096 4.220 4.320 -0.008 0.000 0.204 299 K C 1.937 178.545 176.600 0.014 0.000 1.052 299 K CA 1.066 57.361 56.287 0.015 0.000 0.945 299 K CB -0.029 32.478 32.500 0.012 0.000 0.722 299 K HN 0.291 nan 8.250 nan 0.000 0.443 300 K N 0.549 120.957 120.400 0.012 0.000 2.097 300 K HA -0.069 4.247 4.320 -0.008 0.000 0.206 300 K C 1.997 178.605 176.600 0.013 0.000 1.049 300 K CA 1.201 57.495 56.287 0.012 0.000 0.933 300 K CB -0.069 32.437 32.500 0.010 0.000 0.717 300 K HN 0.087 nan 8.250 nan 0.000 0.442 301 A N 0.545 123.374 122.820 0.015 0.000 2.209 301 A HA 0.087 4.403 4.320 -0.008 0.000 0.212 301 A C 1.392 178.988 177.584 0.020 0.000 1.158 301 A CA 0.987 53.034 52.037 0.017 0.000 0.742 301 A CB -0.566 18.445 19.000 0.019 0.000 0.790 301 A HN 0.450 nan 8.150 nan 0.000 0.472 302 G N -1.434 107.378 108.800 0.020 0.000 2.160 302 G HA2 -0.205 3.751 3.960 -0.008 0.000 0.251 302 G HA3 -0.205 3.751 3.960 -0.008 0.000 0.251 302 G C 0.663 175.580 174.900 0.028 0.000 1.008 302 G CA 0.854 45.967 45.100 0.022 0.000 0.724 302 G HN 1.691 nan 8.290 nan 0.000 0.514 303 V N -3.375 116.557 119.914 0.030 0.000 3.176 303 V HA 0.838 4.953 4.120 -0.008 0.000 0.332 303 V C 0.254 176.371 176.094 0.038 0.000 1.414 303 V CA 0.270 62.594 62.300 0.040 0.000 1.133 303 V CB 0.379 32.230 31.823 0.047 0.000 1.088 303 V HN 0.881 nan 8.190 nan 0.000 0.473 304 L N 0.000 121.241 121.223 0.029 0.000 2.949 304 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 304 L CA 0.000 54.855 54.840 0.025 0.000 0.813 304 L CB 0.000 42.071 42.059 0.020 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502