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 3goc_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTVRIPAGWP ATEEEARAVQ DELRGRVILD EPGPPPGTGR VTGVDVAYDD DATA SEQUENCE ERDVVVAAAV VLDAATLDVV AEATAVGEVS FPYVPGLLAF REIPTVLAAL DATA SEQUENCE DALPCPPGLI VCDGYGVAHP RRFGLASHLG VLTGLPTIGV AKNPFTFSYE DATA SEQUENCE DPGAPRGSAA PLLAGADEVG RALRTQSGVK PVFVSVGHRV DLDHACAHTL DATA SEQUENCE ALTPKYRIPE TTRRADSLCR RALKEATA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 T N 2.185 116.721 114.554 -0.031 0.000 2.870 3 T HA 0.409 4.860 4.350 0.168 0.000 0.300 3 T C 0.643 175.315 174.700 -0.046 0.000 0.989 3 T CA -0.417 61.660 62.100 -0.038 0.000 1.139 3 T CB 0.429 69.279 68.868 -0.030 0.000 0.920 3 T HN 0.679 nan 8.240 nan 0.000 0.537 4 V N 6.395 126.272 119.914 -0.062 0.000 2.421 4 V HA 0.125 4.346 4.120 0.168 0.000 0.271 4 V C 1.177 177.221 176.094 -0.083 0.000 1.031 4 V CA -0.359 61.894 62.300 -0.078 0.000 1.032 4 V CB -0.712 31.047 31.823 -0.105 0.000 1.009 4 V HN 0.772 nan 8.190 nan 0.000 0.477 5 R N 5.186 125.645 120.500 -0.068 0.000 2.583 5 R HA 0.567 5.007 4.340 0.168 0.000 0.268 5 R C -0.262 175.983 176.300 -0.093 0.000 1.101 5 R CA -0.886 55.179 56.100 -0.058 0.000 1.180 5 R CB 0.827 31.110 30.300 -0.028 0.000 1.128 5 R HN 0.477 nan 8.270 nan 0.000 0.568 6 I N 1.983 122.512 120.570 -0.069 0.000 2.598 6 I HA 0.047 4.318 4.170 0.168 0.000 0.284 6 I C -1.731 174.366 176.117 -0.033 0.000 1.140 6 I CA -1.712 59.530 61.300 -0.097 0.000 1.420 6 I CB 0.239 38.250 38.000 0.018 0.000 1.387 6 I HN 0.359 nan 8.210 nan 0.000 0.553 7 P HA -0.106 nan 4.420 nan 0.000 0.266 7 P C 0.538 177.939 177.300 0.168 0.000 1.186 7 P CA 0.138 63.285 63.100 0.078 0.000 0.767 7 P CB 0.669 32.487 31.700 0.197 0.000 0.820 8 A N 3.423 126.318 122.820 0.125 0.000 1.958 8 A HA -0.115 4.306 4.320 0.168 0.000 0.221 8 A C 1.688 179.359 177.584 0.145 0.000 1.178 8 A CA 2.134 54.239 52.037 0.113 0.000 0.642 8 A CB -1.280 17.770 19.000 0.083 0.000 0.816 8 A HN 0.660 nan 8.150 nan 0.000 0.453 9 G N -2.635 106.277 108.800 0.187 0.000 4.547 9 G HA2 0.363 4.424 3.960 0.168 0.000 0.301 9 G HA3 0.363 4.424 3.960 0.168 0.000 0.301 9 G C -0.149 174.892 174.900 0.236 0.000 1.240 9 G CA -0.523 44.681 45.100 0.172 0.000 0.970 9 G HN 0.421 nan 8.290 nan 0.000 0.574 10 W N 1.718 123.076 121.300 0.097 0.000 2.218 10 W HA 0.320 5.076 4.660 0.161 0.000 0.326 10 W C -2.128 174.488 176.519 0.161 0.000 1.276 10 W CA -1.776 55.652 57.345 0.139 0.000 1.210 10 W CB 1.156 30.706 29.460 0.150 0.000 1.143 10 W HN 0.070 nan 8.180 nan 0.000 0.563 11 P HA -0.021 nan 4.420 nan 0.000 0.264 11 P C -0.155 177.298 177.300 0.255 0.000 1.183 11 P CA 0.776 63.796 63.100 -0.132 0.000 0.763 11 P CB 0.846 32.247 31.700 -0.499 0.000 0.807 12 A N 1.941 124.888 122.820 0.212 0.000 2.287 12 A HA 0.240 4.661 4.320 0.168 0.000 0.214 12 A C 0.751 178.380 177.584 0.074 0.000 1.228 12 A CA 0.809 52.949 52.037 0.171 0.000 0.939 12 A CB -0.086 18.970 19.000 0.094 0.000 0.992 12 A HN 0.551 nan 8.150 nan 0.000 0.502 13 T N -3.573 111.059 114.554 0.130 0.000 2.924 13 T HA 0.495 4.945 4.350 0.168 0.000 0.291 13 T C 0.299 175.103 174.700 0.173 0.000 1.045 13 T CA -0.264 61.879 62.100 0.071 0.000 1.015 13 T CB 1.642 70.521 68.868 0.018 0.000 1.103 13 T HN 0.163 nan 8.240 nan 0.000 0.496 14 E N 0.205 120.488 120.200 0.138 0.000 2.153 14 E HA -0.169 4.282 4.350 0.168 0.000 0.194 14 E C 1.788 178.378 176.600 -0.017 0.000 0.988 14 E CA 1.126 57.596 56.400 0.117 0.000 0.811 14 E CB 0.069 29.817 29.700 0.080 0.000 0.746 14 E HN 0.865 nan 8.360 nan 0.000 0.466 15 E N 1.123 121.313 120.200 -0.017 0.000 2.072 15 E HA -0.212 4.238 4.350 0.168 0.000 0.191 15 E C 1.727 178.279 176.600 -0.081 0.000 0.985 15 E CA 1.003 57.377 56.400 -0.043 0.000 0.801 15 E CB 0.162 29.846 29.700 -0.027 0.000 0.750 15 E HN 0.267 nan 8.360 nan 0.000 0.452 16 E N 0.075 120.224 120.200 -0.085 0.000 2.106 16 E HA -0.152 4.298 4.350 0.168 0.000 0.192 16 E C 2.028 178.475 176.600 -0.255 0.000 0.984 16 E CA 0.739 57.063 56.400 -0.127 0.000 0.806 16 E CB -0.078 29.569 29.700 -0.090 0.000 0.750 16 E HN 0.319 nan 8.360 nan 0.000 0.458 17 A N 1.725 124.298 122.820 -0.412 0.000 1.877 17 A HA -0.188 4.233 4.320 0.168 0.000 0.216 17 A C 2.079 179.373 177.584 -0.484 0.000 1.186 17 A CA 1.271 52.760 52.037 -0.913 0.000 0.620 17 A CB -0.384 17.768 19.000 -1.413 0.000 0.822 17 A HN 0.074 nan 8.150 nan 0.000 0.443 18 R N -0.437 119.907 120.500 -0.261 0.000 2.120 18 R HA -0.032 4.409 4.340 0.168 0.000 0.234 18 R C 2.397 178.633 176.300 -0.107 0.000 1.123 18 R CA 1.018 57.048 56.100 -0.116 0.000 0.975 18 R CB -0.449 29.810 30.300 -0.068 0.000 0.866 18 R HN 0.516 nan 8.270 nan 0.000 0.446 19 A N 0.842 123.588 122.820 -0.124 0.000 1.902 19 A HA -0.110 4.311 4.320 0.168 0.000 0.217 19 A C 2.354 179.865 177.584 -0.122 0.000 1.181 19 A CA 1.316 53.289 52.037 -0.108 0.000 0.623 19 A CB -0.492 18.451 19.000 -0.096 0.000 0.818 19 A HN 0.104 nan 8.150 nan 0.000 0.443 20 V N 0.086 119.930 119.914 -0.116 0.000 2.295 20 V HA -0.326 3.895 4.120 0.168 0.000 0.246 20 V C 2.671 178.647 176.094 -0.196 0.000 1.049 20 V CA 2.287 64.531 62.300 -0.094 0.000 1.024 20 V CB -0.949 30.902 31.823 0.047 0.000 0.648 20 V HN 0.648 nan 8.190 nan 0.000 0.447 21 Q N -0.496 119.224 119.800 -0.132 0.000 2.050 21 Q HA -0.230 4.211 4.340 0.168 0.000 0.202 21 Q C 2.060 177.769 176.000 -0.485 0.000 0.980 21 Q CA 1.715 57.314 55.803 -0.340 0.000 0.840 21 Q CB -0.306 28.443 28.738 0.018 0.000 0.898 21 Q HN 0.602 nan 8.270 nan 0.000 0.424 22 D N 0.265 120.514 120.400 -0.252 0.000 2.263 22 D HA -0.154 4.586 4.640 0.168 0.000 0.208 22 D C 1.612 177.770 176.300 -0.236 0.000 0.971 22 D CA 0.892 54.766 54.000 -0.210 0.000 0.867 22 D CB 0.051 40.778 40.800 -0.120 0.000 0.929 22 D HN 0.374 nan 8.370 nan 0.000 0.492 23 E N 0.263 120.311 120.200 -0.253 0.000 2.060 23 E HA -0.032 4.419 4.350 0.168 0.000 0.189 23 E C 2.203 178.639 176.600 -0.273 0.000 0.974 23 E CA 0.130 56.404 56.400 -0.209 0.000 0.808 23 E CB 0.138 29.747 29.700 -0.153 0.000 0.768 23 E HN 0.181 nan 8.360 nan 0.000 0.453 24 L N 1.074 122.038 121.223 -0.431 0.000 2.240 24 L HA -0.038 4.403 4.340 0.168 0.000 0.211 24 L C 2.702 179.210 176.870 -0.603 0.000 1.106 24 L CA 0.887 55.448 54.840 -0.465 0.000 0.793 24 L CB -0.455 41.334 42.059 -0.449 0.000 0.927 24 L HN 0.139 nan 8.230 nan 0.000 0.446 25 R N 0.769 120.723 120.500 -0.911 0.000 2.127 25 R HA -0.109 4.332 4.340 0.168 0.000 0.238 25 R C 2.063 178.258 176.300 -0.175 0.000 1.134 25 R CA 1.543 57.297 56.100 -0.575 0.000 0.975 25 R CB -1.185 28.856 30.300 -0.433 0.000 0.865 25 R HN 0.196 nan 8.270 nan 0.000 0.447 26 G N 0.433 109.133 108.800 -0.166 0.000 2.598 26 G HA2 -0.144 3.917 3.960 0.168 0.000 0.215 26 G HA3 -0.144 3.917 3.960 0.168 0.000 0.215 26 G C 1.259 176.145 174.900 -0.024 0.000 1.131 26 G CA -0.033 45.025 45.100 -0.070 0.000 0.785 26 G HN 0.302 nan 8.290 nan 0.000 0.539 27 R N -0.501 119.983 120.500 -0.027 0.000 2.359 27 R HA 0.239 4.680 4.340 0.168 0.000 0.231 27 R C 0.032 176.412 176.300 0.133 0.000 0.913 27 R CA -0.308 55.813 56.100 0.035 0.000 1.075 27 R CB 0.712 31.015 30.300 0.005 0.000 1.087 27 R HN 0.158 nan 8.270 nan 0.000 0.515 28 V N 2.384 122.386 119.914 0.146 0.000 2.637 28 V HA 0.034 4.255 4.120 0.168 0.000 0.296 28 V C 0.396 176.655 176.094 0.275 0.000 1.046 28 V CA 0.086 62.560 62.300 0.290 0.000 1.066 28 V CB 1.081 33.057 31.823 0.254 0.000 0.968 28 V HN 0.137 nan 8.190 nan 0.000 0.483 29 I N 6.481 127.241 120.570 0.316 0.000 2.315 29 I HA 0.288 4.559 4.170 0.168 0.000 0.291 29 I C 0.565 176.679 176.117 -0.005 0.000 1.006 29 I CA 0.150 61.465 61.300 0.024 0.000 1.265 29 I CB 1.373 39.251 38.000 -0.204 0.000 1.387 29 I HN 0.573 nan 8.210 nan 0.000 0.475 30 L N 4.145 125.372 121.223 0.007 0.000 2.781 30 L HA 0.106 4.547 4.340 0.168 0.000 0.245 30 L C 0.698 177.558 176.870 -0.016 0.000 1.118 30 L CA 0.106 54.949 54.840 0.005 0.000 0.918 30 L CB 0.046 42.122 42.059 0.029 0.000 1.246 30 L HN 0.521 nan 8.230 nan 0.000 0.526 31 D N -0.844 119.540 120.400 -0.027 0.000 2.358 31 D HA 0.039 4.780 4.640 0.168 0.000 0.224 31 D C 0.227 176.495 176.300 -0.055 0.000 1.123 31 D CA -0.004 53.977 54.000 -0.031 0.000 0.833 31 D CB 0.114 40.901 40.800 -0.020 0.000 0.946 31 D HN 0.208 nan 8.370 nan 0.000 0.505 32 E N 0.791 120.942 120.200 -0.082 0.000 2.183 32 E HA 0.191 4.642 4.350 0.168 0.000 0.271 32 E C -1.736 174.768 176.600 -0.159 0.000 0.919 32 E CA -2.206 54.126 56.400 -0.113 0.000 0.781 32 E CB 2.444 32.066 29.700 -0.129 0.000 1.140 32 E HN -0.048 nan 8.360 nan 0.000 0.402 33 P HA -0.051 nan 4.420 nan 0.000 0.218 33 P C 0.461 177.403 177.300 -0.596 0.000 1.152 33 P CA 1.012 63.806 63.100 -0.509 0.000 0.826 33 P CB 0.430 31.792 31.700 -0.563 0.000 0.790 34 G N 0.459 109.070 108.800 -0.315 0.000 2.603 34 G HA2 -0.055 4.005 3.960 0.168 0.000 0.686 34 G HA3 -0.055 4.005 3.960 0.168 0.000 0.686 34 G C -3.020 171.870 174.900 -0.017 0.000 1.286 34 G CA -0.574 44.445 45.100 -0.135 0.000 0.871 34 G HN 0.136 nan 8.290 nan 0.000 0.568 35 P HA 0.346 nan 4.420 nan 0.000 0.269 35 P C -2.654 174.833 177.300 0.312 0.000 1.209 35 P CA -0.832 62.361 63.100 0.156 0.000 0.776 35 P CB 0.150 31.911 31.700 0.103 0.000 0.876 36 P HA 0.239 nan 4.420 nan 0.000 0.271 36 P C -2.315 175.028 177.300 0.072 0.000 1.220 36 P CA -1.075 62.101 63.100 0.126 0.000 0.768 36 P CB -0.839 30.904 31.700 0.072 0.000 0.848 37 P HA 0.065 nan 4.420 nan 0.000 0.267 37 P C 0.962 178.239 177.300 -0.038 0.000 1.200 37 P CA 0.988 63.952 63.100 -0.226 0.000 0.772 37 P CB 0.266 31.690 31.700 -0.460 0.000 0.855 38 G N 0.615 109.431 108.800 0.027 0.000 2.162 38 G HA2 -0.191 3.870 3.960 0.168 0.000 0.260 38 G HA3 -0.191 3.870 3.960 0.168 0.000 0.260 38 G C 0.191 175.110 174.900 0.031 0.000 0.976 38 G CA 0.422 45.534 45.100 0.020 0.000 0.655 38 G HN 0.874 nan 8.290 nan 0.000 0.533 39 T N -2.706 111.881 114.554 0.054 0.000 2.893 39 T HA 0.866 5.317 4.350 0.168 0.000 0.291 39 T C 1.193 175.924 174.700 0.051 0.000 1.028 39 T CA 0.692 62.819 62.100 0.045 0.000 0.995 39 T CB 2.322 71.216 68.868 0.044 0.000 1.051 39 T HN 2.198 nan 8.240 nan 0.000 0.470 40 G N 2.583 111.402 108.800 0.032 0.000 2.566 40 G HA2 -0.184 3.877 3.960 0.168 0.000 0.280 40 G HA3 -0.184 3.877 3.960 0.168 0.000 0.280 40 G C -0.507 174.405 174.900 0.021 0.000 1.225 40 G CA 0.024 45.138 45.100 0.024 0.000 0.966 40 G HN 1.027 nan 8.290 nan 0.000 0.560 41 R N -1.457 119.050 120.500 0.012 0.000 2.854 41 R HA 0.733 5.173 4.340 0.168 0.000 0.271 41 R C -0.934 175.361 176.300 -0.008 0.000 0.996 41 R CA -0.582 55.520 56.100 0.003 0.000 0.961 41 R CB 2.543 32.840 30.300 -0.005 0.000 1.182 41 R HN 0.854 nan 8.270 nan 0.000 0.479 42 V N 0.948 120.854 119.914 -0.013 0.000 2.760 42 V HA 0.526 4.747 4.120 0.168 0.000 0.309 42 V C -1.269 174.805 176.094 -0.033 0.000 1.077 42 V CA -0.220 62.059 62.300 -0.035 0.000 0.910 42 V CB 2.466 34.274 31.823 -0.024 0.000 1.008 42 V HN 0.798 nan 8.190 nan 0.000 0.424 43 T N 5.217 119.744 114.554 -0.046 0.000 2.824 43 T HA 0.696 5.147 4.350 0.168 0.000 0.282 43 T C 0.030 174.701 174.700 -0.047 0.000 0.993 43 T CA -0.060 62.015 62.100 -0.042 0.000 0.967 43 T CB 1.503 70.345 68.868 -0.042 0.000 0.960 43 T HN 1.089 nan 8.240 nan 0.000 0.441 44 G N 1.300 110.075 108.800 -0.043 0.000 2.371 44 G HA2 0.641 4.702 3.960 0.168 0.000 0.326 44 G HA3 0.641 4.702 3.960 0.168 0.000 0.326 44 G C -0.476 174.393 174.900 -0.051 0.000 1.127 44 G CA -0.693 44.379 45.100 -0.046 0.000 0.885 44 G HN 0.835 nan 8.290 nan 0.000 0.477 45 V N -0.524 119.356 119.914 -0.057 0.000 2.735 45 V HA 0.886 5.106 4.120 0.168 0.000 0.310 45 V C -1.228 174.829 176.094 -0.062 0.000 1.061 45 V CA -1.057 61.205 62.300 -0.063 0.000 0.913 45 V CB 2.032 33.812 31.823 -0.070 0.000 1.005 45 V HN 0.688 nan 8.190 nan 0.000 0.428 46 D N 1.227 121.588 120.400 -0.065 0.000 2.622 46 D HA 0.731 5.472 4.640 0.168 0.000 0.255 46 D C -1.158 175.094 176.300 -0.080 0.000 1.246 46 D CA 0.110 54.074 54.000 -0.059 0.000 0.795 46 D CB 2.509 43.281 40.800 -0.047 0.000 1.369 46 D HN 1.161 nan 8.370 nan 0.000 0.425 47 V N -1.389 118.476 119.914 -0.082 0.000 3.102 47 V HA 1.051 5.272 4.120 0.168 0.000 0.312 47 V C -1.160 174.851 176.094 -0.138 0.000 1.135 47 V CA -0.793 61.411 62.300 -0.159 0.000 1.022 47 V CB 1.464 33.127 31.823 -0.267 0.000 1.056 47 V HN 0.845 nan 8.190 nan 0.000 0.436 48 A N 1.814 124.508 122.820 -0.209 0.000 2.359 48 A HA 0.859 5.280 4.320 0.168 0.000 0.303 48 A C -1.545 175.926 177.584 -0.188 0.000 1.066 48 A CA -0.505 51.468 52.037 -0.106 0.000 0.730 48 A CB 1.105 20.072 19.000 -0.055 0.000 1.211 48 A HN 0.910 nan 8.150 nan 0.000 0.439 49 Y N 0.838 121.151 120.300 0.021 0.000 2.342 49 Y HA 0.425 5.086 4.550 0.185 0.000 0.334 49 Y C 0.402 176.315 175.900 0.021 0.000 1.067 49 Y CA -0.034 58.083 58.100 0.028 0.000 1.128 49 Y CB 1.602 40.093 38.460 0.053 0.000 1.200 49 Y HN 0.811 nan 8.280 nan 0.000 0.464 50 D N 1.121 121.621 120.400 0.167 0.000 2.255 50 D HA 0.107 4.848 4.640 0.168 0.000 0.249 50 D C 0.143 176.503 176.300 0.101 0.000 1.078 50 D CA -0.110 53.950 54.000 0.099 0.000 0.896 50 D CB 1.002 41.837 40.800 0.058 0.000 1.194 50 D HN 0.509 nan 8.370 nan 0.000 0.429 51 D N 2.024 122.463 120.400 0.065 0.000 2.249 51 D HA -0.066 4.675 4.640 0.168 0.000 0.205 51 D C 1.055 177.374 176.300 0.031 0.000 0.962 51 D CA 0.646 54.672 54.000 0.043 0.000 0.860 51 D CB 0.454 41.270 40.800 0.027 0.000 0.955 51 D HN 0.492 nan 8.370 nan 0.000 0.505 52 E N 0.533 120.751 120.200 0.030 0.000 2.166 52 E HA 0.099 4.550 4.350 0.168 0.000 0.192 52 E C 0.652 177.267 176.600 0.025 0.000 0.967 52 E CA 0.389 56.802 56.400 0.022 0.000 0.840 52 E CB 0.673 30.383 29.700 0.016 0.000 0.795 52 E HN 0.212 nan 8.360 nan 0.000 0.470 53 R N 1.181 121.700 120.500 0.032 0.000 2.532 53 R HA 0.209 4.650 4.340 0.168 0.000 0.295 53 R C -0.425 175.906 176.300 0.052 0.000 0.968 53 R CA -0.526 55.593 56.100 0.033 0.000 0.916 53 R CB 0.944 31.258 30.300 0.024 0.000 1.124 53 R HN -0.188 nan 8.270 nan 0.000 0.463 54 D N 2.712 123.142 120.400 0.051 0.000 2.767 54 D HA 0.075 4.815 4.640 0.168 0.000 0.231 54 D C -0.675 175.671 176.300 0.077 0.000 1.105 54 D CA 0.029 54.073 54.000 0.074 0.000 1.024 54 D CB -0.073 40.764 40.800 0.061 0.000 1.123 54 D HN 0.292 nan 8.370 nan 0.000 0.470 55 V N -1.324 118.637 119.914 0.077 0.000 2.914 55 V HA 0.752 4.973 4.120 0.168 0.000 0.314 55 V C -0.615 175.494 176.094 0.024 0.000 1.084 55 V CA -1.020 61.303 62.300 0.039 0.000 0.963 55 V CB 2.122 33.948 31.823 0.005 0.000 1.025 55 V HN -0.127 nan 8.190 nan 0.000 0.432 56 V N 3.247 123.116 119.914 -0.075 0.000 2.709 56 V HA 0.780 5.000 4.120 0.168 0.000 0.308 56 V C -0.941 175.017 176.094 -0.227 0.000 1.062 56 V CA -0.310 61.827 62.300 -0.273 0.000 0.901 56 V CB 2.233 33.770 31.823 -0.478 0.000 1.003 56 V HN 0.962 nan 8.190 nan 0.000 0.425 57 V N 6.261 126.031 119.914 -0.240 0.000 2.417 57 V HA 0.868 5.089 4.120 0.168 0.000 0.291 57 V C 0.405 176.392 176.094 -0.178 0.000 1.024 57 V CA -0.021 62.180 62.300 -0.165 0.000 0.861 57 V CB 1.369 33.125 31.823 -0.112 0.000 0.985 57 V HN 1.160 nan 8.190 nan 0.000 0.436 58 A N 3.923 126.655 122.820 -0.148 0.000 2.325 58 A HA 0.996 5.417 4.320 0.168 0.000 0.333 58 A C -0.147 177.378 177.584 -0.098 0.000 1.155 58 A CA -0.315 51.642 52.037 -0.133 0.000 0.814 58 A CB 1.584 20.503 19.000 -0.135 0.000 1.206 58 A HN 1.387 nan 8.150 nan 0.000 0.482 59 A N 0.413 123.182 122.820 -0.086 0.000 2.414 59 A HA 0.836 5.257 4.320 0.168 0.000 0.306 59 A C -0.383 177.163 177.584 -0.064 0.000 1.054 59 A CA 0.050 52.045 52.037 -0.069 0.000 0.724 59 A CB 1.446 20.410 19.000 -0.061 0.000 1.267 59 A HN 2.327 nan 8.150 nan 0.000 0.418 60 A N 1.488 124.275 122.820 -0.056 0.000 2.335 60 A HA 0.678 5.099 4.320 0.168 0.000 0.304 60 A C -1.097 176.461 177.584 -0.043 0.000 1.118 60 A CA -0.434 51.573 52.037 -0.051 0.000 0.757 60 A CB 1.127 20.096 19.000 -0.051 0.000 1.188 60 A HN 1.267 nan 8.150 nan 0.000 0.460 61 V N 3.431 123.321 119.914 -0.040 0.000 2.444 61 V HA 0.381 4.602 4.120 0.168 0.000 0.294 61 V C -0.240 175.836 176.094 -0.030 0.000 1.022 61 V CA -0.595 61.685 62.300 -0.034 0.000 0.850 61 V CB 1.592 33.395 31.823 -0.033 0.000 0.992 61 V HN 0.654 nan 8.190 nan 0.000 0.426 62 V N 6.722 126.621 119.914 -0.025 0.000 2.407 62 V HA 0.491 4.712 4.120 0.168 0.000 0.278 62 V C -0.032 176.053 176.094 -0.015 0.000 1.037 62 V CA -0.321 61.966 62.300 -0.021 0.000 0.900 62 V CB 1.290 33.101 31.823 -0.020 0.000 0.983 62 V HN 0.625 nan 8.190 nan 0.000 0.459 63 L N 2.976 124.192 121.223 -0.012 0.000 2.333 63 L HA 0.568 5.009 4.340 0.168 0.000 0.269 63 L C -0.288 176.583 176.870 0.002 0.000 1.010 63 L CA -0.830 54.007 54.840 -0.004 0.000 0.818 63 L CB 2.012 44.071 42.059 -0.000 0.000 1.306 63 L HN 0.572 nan 8.230 nan 0.000 0.430 64 D N 0.791 121.194 120.400 0.005 0.000 2.343 64 D HA 0.284 5.024 4.640 0.168 0.000 0.255 64 D C 0.848 177.158 176.300 0.017 0.000 1.187 64 D CA 0.134 54.140 54.000 0.009 0.000 0.875 64 D CB 1.856 42.660 40.800 0.008 0.000 1.136 64 D HN 0.605 nan 8.370 nan 0.000 0.469 65 A N 4.041 126.876 122.820 0.024 0.000 1.940 65 A HA -0.073 4.348 4.320 0.168 0.000 0.219 65 A C 2.121 179.726 177.584 0.034 0.000 1.176 65 A CA 1.843 53.904 52.037 0.040 0.000 0.631 65 A CB -0.846 18.191 19.000 0.061 0.000 0.814 65 A HN 0.697 nan 8.150 nan 0.000 0.446 66 A N -0.663 122.171 122.820 0.023 0.000 1.872 66 A HA -0.035 4.385 4.320 0.168 0.000 0.214 66 A C 2.386 179.978 177.584 0.012 0.000 1.187 66 A CA 2.402 54.449 52.037 0.015 0.000 0.614 66 A CB -0.975 18.032 19.000 0.011 0.000 0.826 66 A HN 0.773 nan 8.150 nan 0.000 0.442 67 T N -4.317 110.244 114.554 0.013 0.000 3.015 67 T HA 0.354 4.805 4.350 0.168 0.000 0.250 67 T C 0.789 175.498 174.700 0.015 0.000 1.057 67 T CA 0.603 62.710 62.100 0.012 0.000 1.066 67 T CB -0.205 68.668 68.868 0.009 0.000 0.959 67 T HN 0.703 nan 8.240 nan 0.000 0.488 68 L N 0.049 121.282 121.223 0.017 0.000 4.800 68 L HA -0.131 4.310 4.340 0.168 0.000 0.412 68 L C -0.936 175.942 176.870 0.014 0.000 1.063 68 L CA 0.358 55.209 54.840 0.019 0.000 1.114 68 L CB -2.081 39.993 42.059 0.026 0.000 2.089 68 L HN 0.361 nan 8.230 nan 0.000 0.686 69 D N 0.687 121.093 120.400 0.010 0.000 2.372 69 D HA 0.338 5.079 4.640 0.168 0.000 0.243 69 D C 0.470 176.771 176.300 0.002 0.000 1.121 69 D CA -0.107 53.897 54.000 0.006 0.000 0.898 69 D CB 1.480 42.284 40.800 0.005 0.000 1.202 69 D HN -0.162 nan 8.370 nan 0.000 0.428 70 V N 2.252 122.165 119.914 -0.002 0.000 2.508 70 V HA 0.036 4.257 4.120 0.168 0.000 0.281 70 V C 1.477 177.568 176.094 -0.006 0.000 1.041 70 V CA -0.052 62.244 62.300 -0.007 0.000 1.016 70 V CB 1.250 33.067 31.823 -0.010 0.000 0.984 70 V HN 0.506 nan 8.190 nan 0.000 0.478 71 V N 1.697 121.606 119.914 -0.008 0.000 3.572 71 V HA 0.795 5.016 4.120 0.168 0.000 0.260 71 V C 0.501 176.588 176.094 -0.011 0.000 1.324 71 V CA 0.644 62.939 62.300 -0.008 0.000 1.068 71 V CB 0.187 32.007 31.823 -0.006 0.000 0.837 71 V HN 0.964 nan 8.190 nan 0.000 0.450 72 A N -0.227 122.585 122.820 -0.014 0.000 2.604 72 A HA 0.838 5.259 4.320 0.168 0.000 0.295 72 A C -1.176 176.396 177.584 -0.021 0.000 1.067 72 A CA -0.549 51.478 52.037 -0.016 0.000 0.683 72 A CB 1.693 20.684 19.000 -0.016 0.000 1.281 72 A HN 0.400 nan 8.150 nan 0.000 0.407 73 E N -0.612 119.575 120.200 -0.022 0.000 2.390 73 E HA 0.720 5.171 4.350 0.168 0.000 0.277 73 E C -0.860 175.723 176.600 -0.029 0.000 0.939 73 E CA -0.719 55.665 56.400 -0.027 0.000 0.769 73 E CB 2.556 32.241 29.700 -0.026 0.000 1.251 73 E HN 1.454 nan 8.360 nan 0.000 0.450 74 A N 0.993 123.792 122.820 -0.035 0.000 2.594 74 A HA 0.749 5.169 4.320 0.168 0.000 0.296 74 A C -0.929 176.628 177.584 -0.045 0.000 1.061 74 A CA -0.649 51.366 52.037 -0.037 0.000 0.689 74 A CB 1.724 20.702 19.000 -0.037 0.000 1.280 74 A HN 0.540 nan 8.150 nan 0.000 0.406 75 T N -1.282 113.244 114.554 -0.046 0.000 2.883 75 T HA 0.971 5.422 4.350 0.168 0.000 0.296 75 T C -0.428 174.237 174.700 -0.058 0.000 1.117 75 T CA -0.192 61.875 62.100 -0.055 0.000 1.006 75 T CB 1.813 70.650 68.868 -0.051 0.000 1.191 75 T HN 2.404 nan 8.240 nan 0.000 0.508 76 A N 0.714 123.492 122.820 -0.070 0.000 2.547 76 A HA 0.791 5.211 4.320 0.168 0.000 0.297 76 A C -1.155 176.379 177.584 -0.083 0.000 1.056 76 A CA -0.787 51.206 52.037 -0.073 0.000 0.688 76 A CB 1.919 20.871 19.000 -0.080 0.000 1.282 76 A HN 1.451 nan 8.150 nan 0.000 0.400 77 V N 1.555 121.425 119.914 -0.074 0.000 2.459 77 V HA 0.904 5.125 4.120 0.168 0.000 0.295 77 V C 0.276 176.324 176.094 -0.077 0.000 1.029 77 V CA 0.745 63.000 62.300 -0.075 0.000 0.874 77 V CB 1.473 33.262 31.823 -0.056 0.000 0.985 77 V HN 1.749 nan 8.190 nan 0.000 0.438 78 G N 4.243 112.991 108.800 -0.086 0.000 2.695 78 G HA2 0.570 4.630 3.960 0.168 0.000 0.290 78 G HA3 0.570 4.630 3.960 0.168 0.000 0.290 78 G C -1.314 173.550 174.900 -0.059 0.000 1.410 78 G CA -0.772 44.278 45.100 -0.083 0.000 0.844 78 G HN 0.708 nan 8.290 nan 0.000 0.478 79 E N -0.114 120.056 120.200 -0.050 0.000 2.313 79 E HA 0.316 4.766 4.350 0.168 0.000 0.276 79 E C -0.115 176.487 176.600 0.003 0.000 1.031 79 E CA -0.535 55.857 56.400 -0.014 0.000 0.857 79 E CB 2.211 31.905 29.700 -0.011 0.000 1.040 79 E HN 0.153 nan 8.360 nan 0.000 0.408 80 V N 3.448 123.402 119.914 0.068 0.000 2.475 80 V HA -0.112 4.109 4.120 0.168 0.000 0.292 80 V C 1.213 177.385 176.094 0.130 0.000 1.003 80 V CA 0.748 63.135 62.300 0.145 0.000 1.120 80 V CB 0.433 32.384 31.823 0.213 0.000 0.937 80 V HN 0.805 nan 8.190 nan 0.000 0.476 81 S N 4.217 119.992 115.700 0.125 0.000 2.671 81 S HA 0.297 4.868 4.470 0.168 0.000 0.220 81 S C -0.219 174.695 174.600 0.522 0.000 0.951 81 S CA -0.173 58.118 58.200 0.153 0.000 0.932 81 S CB -0.264 62.772 63.200 -0.274 0.000 0.777 81 S HN 0.581 nan 8.310 nan 0.000 0.508 82 F N 1.506 121.611 119.950 0.258 0.000 2.690 82 F HA 0.416 5.038 4.527 0.159 0.000 0.311 82 F C -2.755 173.151 175.800 0.178 0.000 1.111 82 F CA -1.535 56.624 58.000 0.265 0.000 1.003 82 F CB 1.406 40.635 39.000 0.383 0.000 1.283 82 F HN -0.152 nan 8.300 nan 0.000 0.442 83 P HA -0.004 nan 4.420 nan 0.000 0.271 83 P C -1.275 176.093 177.300 0.113 0.000 1.244 83 P CA -0.022 63.024 63.100 -0.090 0.000 0.793 83 P CB 0.576 32.130 31.700 -0.243 0.000 0.984 84 Y N 1.135 121.452 120.300 0.029 0.000 2.531 84 Y HA 0.291 4.884 4.550 0.071 0.000 0.347 84 Y C -0.559 175.393 175.900 0.086 0.000 1.024 84 Y CA 0.303 58.441 58.100 0.063 0.000 1.306 84 Y CB -0.075 38.385 38.460 -0.000 0.000 1.149 84 Y HN -0.022 nan 8.280 nan 0.000 0.527 85 V N 9.252 129.127 119.914 -0.065 0.000 2.462 85 V HA 0.273 4.494 4.120 0.168 0.000 0.288 85 V C -2.362 173.684 176.094 -0.080 0.000 1.020 85 V CA -2.109 60.212 62.300 0.034 0.000 0.857 85 V CB 1.635 33.567 31.823 0.181 0.000 1.013 85 V HN 0.685 nan 8.190 nan 0.000 0.431 86 P HA 0.214 nan 4.420 nan 0.000 0.260 86 P C 1.069 178.379 177.300 0.017 0.000 1.172 86 P CA 1.762 64.836 63.100 -0.042 0.000 0.760 86 P CB 0.549 32.293 31.700 0.074 0.000 0.773 87 G N 2.622 111.437 108.800 0.026 0.000 2.213 87 G HA2 -0.222 3.839 3.960 0.168 0.000 0.226 87 G HA3 -0.222 3.839 3.960 0.168 0.000 0.226 87 G C 0.333 175.412 174.900 0.299 0.000 0.992 87 G CA -0.066 45.087 45.100 0.088 0.000 0.632 87 G HN 0.500 nan 8.290 nan 0.000 0.511 88 L N 0.842 122.188 121.223 0.206 0.000 3.358 88 L HA 0.430 4.871 4.340 0.168 0.000 0.301 88 L C 2.053 179.089 176.870 0.276 0.000 1.276 88 L CA -0.313 54.698 54.840 0.285 0.000 1.028 88 L CB 0.187 42.285 42.059 0.065 0.000 1.421 88 L HN 0.119 nan 8.230 nan 0.000 0.604 89 L N 0.537 121.836 121.223 0.127 0.000 2.127 89 L HA -0.168 4.273 4.340 0.168 0.000 0.211 89 L C 2.785 179.726 176.870 0.118 0.000 1.089 89 L CA 1.455 56.317 54.840 0.037 0.000 0.757 89 L CB -0.475 41.536 42.059 -0.080 0.000 0.899 89 L HN 0.456 nan 8.230 nan 0.000 0.434 90 A N -0.139 122.725 122.820 0.074 0.000 2.019 90 A HA -0.169 4.252 4.320 0.168 0.000 0.219 90 A C 1.875 179.425 177.584 -0.056 0.000 1.164 90 A CA 1.177 53.179 52.037 -0.057 0.000 0.644 90 A CB -0.757 18.107 19.000 -0.226 0.000 0.805 90 A HN 0.357 nan 8.150 nan 0.000 0.449 91 F N -0.052 119.942 119.950 0.074 0.000 2.641 91 F HA -0.047 4.576 4.527 0.160 0.000 0.298 91 F C 2.331 178.379 175.800 0.413 0.000 1.146 91 F CA 0.998 59.133 58.000 0.225 0.000 1.464 91 F CB -0.102 38.700 39.000 -0.331 0.000 1.101 91 F HN 0.180 nan 8.300 nan 0.000 0.585 92 R N 0.182 120.932 120.500 0.416 0.000 2.189 92 R HA -0.008 4.433 4.340 0.168 0.000 0.203 92 R C 1.646 178.081 176.300 0.225 0.000 1.012 92 R CA 1.270 57.601 56.100 0.384 0.000 1.015 92 R CB -0.125 30.412 30.300 0.394 0.000 0.938 92 R HN 0.438 nan 8.270 nan 0.000 0.472 93 E N 0.057 120.335 120.200 0.131 0.000 2.508 93 E HA 0.096 4.547 4.350 0.168 0.000 0.217 93 E C 1.642 178.157 176.600 -0.141 0.000 0.896 93 E CA -0.090 56.295 56.400 -0.024 0.000 1.118 93 E CB 0.000 29.698 29.700 -0.003 0.000 1.133 93 E HN 0.116 nan 8.360 nan 0.000 0.526 94 I N 2.150 122.621 120.570 -0.164 0.000 2.151 94 I HA -0.208 4.063 4.170 0.168 0.000 0.243 94 I C -0.568 175.376 176.117 -0.289 0.000 1.080 94 I CA 1.594 62.753 61.300 -0.235 0.000 1.339 94 I CB -1.087 36.764 38.000 -0.248 0.000 1.039 94 I HN 0.128 nan 8.210 nan 0.000 0.409 95 P HA -0.141 nan 4.420 nan 0.000 0.215 95 P C 1.600 178.743 177.300 -0.262 0.000 1.153 95 P CA 1.644 64.480 63.100 -0.439 0.000 0.853 95 P CB -0.090 31.218 31.700 -0.653 0.000 0.788 96 T N -1.201 113.212 114.554 -0.235 0.000 2.857 96 T HA -0.062 4.389 4.350 0.168 0.000 0.266 96 T C 1.828 176.438 174.700 -0.150 0.000 1.048 96 T CA 0.937 62.933 62.100 -0.174 0.000 1.139 96 T CB -0.925 67.840 68.868 -0.171 0.000 0.874 96 T HN -0.111 nan 8.240 nan 0.000 0.455 97 V N 1.678 121.498 119.914 -0.156 0.000 2.343 97 V HA -0.104 4.117 4.120 0.168 0.000 0.247 97 V C 2.469 178.495 176.094 -0.113 0.000 1.051 97 V CA 1.431 63.652 62.300 -0.130 0.000 1.036 97 V CB -0.670 31.073 31.823 -0.133 0.000 0.654 97 V HN 0.435 nan 8.190 nan 0.000 0.451 98 L N 0.047 121.197 121.223 -0.121 0.000 2.083 98 L HA -0.155 4.286 4.340 0.168 0.000 0.209 98 L C 2.711 179.532 176.870 -0.081 0.000 1.083 98 L CA 1.463 56.247 54.840 -0.093 0.000 0.752 98 L CB -0.774 41.231 42.059 -0.091 0.000 0.899 98 L HN 0.366 nan 8.230 nan 0.000 0.433 99 A N 0.053 122.816 122.820 -0.094 0.000 1.902 99 A HA -0.164 4.256 4.320 0.168 0.000 0.217 99 A C 2.541 180.085 177.584 -0.068 0.000 1.181 99 A CA 1.716 53.706 52.037 -0.078 0.000 0.623 99 A CB -0.640 18.307 19.000 -0.088 0.000 0.818 99 A HN 0.398 nan 8.150 nan 0.000 0.443 100 A N -0.232 122.543 122.820 -0.075 0.000 1.877 100 A HA -0.022 4.399 4.320 0.168 0.000 0.216 100 A C 2.172 179.723 177.584 -0.056 0.000 1.186 100 A CA 1.465 53.462 52.037 -0.066 0.000 0.620 100 A CB -0.621 18.335 19.000 -0.074 0.000 0.822 100 A HN 0.464 nan 8.150 nan 0.000 0.443 101 L N -0.423 120.766 121.223 -0.058 0.000 2.046 101 L HA -0.205 4.236 4.340 0.168 0.000 0.208 101 L C 2.026 178.872 176.870 -0.039 0.000 1.077 101 L CA 1.471 56.282 54.840 -0.047 0.000 0.747 101 L CB -0.697 41.332 42.059 -0.049 0.000 0.896 101 L HN 0.289 nan 8.230 nan 0.000 0.432 102 D N 0.271 120.647 120.400 -0.040 0.000 2.182 102 D HA -0.150 4.590 4.640 0.168 0.000 0.201 102 D C 2.057 178.340 176.300 -0.029 0.000 0.986 102 D CA 1.402 55.383 54.000 -0.032 0.000 0.847 102 D CB -0.004 40.776 40.800 -0.033 0.000 0.942 102 D HN 0.328 nan 8.370 nan 0.000 0.467 103 A N 0.052 122.852 122.820 -0.033 0.000 2.235 103 A HA 0.091 4.511 4.320 0.168 0.000 0.208 103 A C 1.068 178.636 177.584 -0.027 0.000 1.172 103 A CA -0.048 51.971 52.037 -0.030 0.000 0.786 103 A CB -0.292 18.687 19.000 -0.034 0.000 0.804 103 A HN 0.149 nan 8.150 nan 0.000 0.479 104 L N 0.545 121.751 121.223 -0.027 0.000 2.439 104 L HA 0.155 4.596 4.340 0.168 0.000 0.269 104 L C -0.869 175.989 176.870 -0.019 0.000 1.179 104 L CA -1.232 53.593 54.840 -0.024 0.000 0.828 104 L CB 0.656 42.700 42.059 -0.026 0.000 1.106 104 L HN 0.176 nan 8.230 nan 0.000 0.467 105 P HA 0.056 nan 4.420 nan 0.000 0.255 105 P C -0.366 176.927 177.300 -0.012 0.000 1.248 105 P CA 0.099 63.190 63.100 -0.014 0.000 0.807 105 P CB 0.101 31.794 31.700 -0.013 0.000 1.150 106 C N -3.080 116.212 119.300 -0.013 0.000 3.241 106 C HA 0.738 5.298 4.460 0.168 0.000 0.312 106 C C -3.100 171.882 174.990 -0.013 0.000 1.350 106 C CA -2.633 56.378 59.018 -0.011 0.000 1.415 106 C CB 0.879 28.613 27.740 -0.010 0.000 1.770 106 C HN -0.110 nan 8.230 nan 0.000 0.466 107 P HA 0.334 nan 4.420 nan 0.000 0.271 107 P C -2.026 175.265 177.300 -0.015 0.000 1.216 107 P CA -0.615 62.478 63.100 -0.011 0.000 0.776 107 P CB 0.343 32.038 31.700 -0.008 0.000 0.881 108 P HA -0.120 nan 4.420 nan 0.000 0.218 108 P C 1.059 178.342 177.300 -0.028 0.000 1.149 108 P CA 1.830 64.915 63.100 -0.026 0.000 0.817 108 P CB -0.130 31.553 31.700 -0.030 0.000 0.785 109 G N -0.888 107.897 108.800 -0.025 0.000 5.045 109 G HA2 -0.261 3.800 3.960 0.168 0.000 0.229 109 G HA3 -0.261 3.800 3.960 0.168 0.000 0.229 109 G C -0.347 174.524 174.900 -0.048 0.000 1.440 109 G CA 0.214 45.297 45.100 -0.028 0.000 0.936 109 G HN 0.528 nan 8.290 nan 0.000 0.690 110 L N 0.861 122.040 121.223 -0.073 0.000 2.516 110 L HA 0.770 5.210 4.340 0.168 0.000 0.267 110 L C -0.692 176.119 176.870 -0.099 0.000 0.957 110 L CA -0.801 53.970 54.840 -0.114 0.000 0.860 110 L CB 1.636 43.557 42.059 -0.229 0.000 1.265 110 L HN 0.427 nan 8.230 nan 0.000 0.403 111 I N 5.699 126.222 120.570 -0.079 0.000 2.315 111 I HA 0.392 4.663 4.170 0.168 0.000 0.291 111 I C -0.542 175.530 176.117 -0.074 0.000 1.006 111 I CA -0.811 60.448 61.300 -0.068 0.000 1.265 111 I CB 1.565 39.532 38.000 -0.054 0.000 1.387 111 I HN 0.313 nan 8.210 nan 0.000 0.475 112 V N 6.281 126.152 119.914 -0.071 0.000 2.347 112 V HA 0.249 4.470 4.120 0.168 0.000 0.280 112 V C -0.019 176.037 176.094 -0.063 0.000 1.021 112 V CA -0.499 61.762 62.300 -0.065 0.000 0.847 112 V CB 1.161 32.950 31.823 -0.056 0.000 0.990 112 V HN 0.810 nan 8.190 nan 0.000 0.444 113 C N 3.350 122.609 119.300 -0.068 0.000 2.365 113 C HA 0.364 4.924 4.460 0.168 0.000 0.351 113 C C 0.707 175.645 174.990 -0.087 0.000 1.240 113 C CA -0.604 58.369 59.018 -0.075 0.000 2.062 113 C CB 1.012 28.704 27.740 -0.080 0.000 2.387 113 C HN 0.888 nan 8.230 nan 0.000 0.537 114 D N 0.916 121.268 120.400 -0.080 0.000 2.558 114 D HA 0.488 5.229 4.640 0.168 0.000 0.221 114 D C 0.499 176.721 176.300 -0.129 0.000 1.143 114 D CA 0.741 54.687 54.000 -0.091 0.000 1.010 114 D CB -0.397 40.370 40.800 -0.054 0.000 1.068 114 D HN 0.867 nan 8.370 nan 0.000 0.511 115 G N 1.149 109.811 108.800 -0.231 0.000 2.485 115 G HA2 0.262 4.322 3.960 0.168 0.000 0.182 115 G HA3 0.262 4.322 3.960 0.168 0.000 0.182 115 G C -1.689 172.884 174.900 -0.545 0.000 1.172 115 G CA -0.723 44.167 45.100 -0.349 0.000 0.996 115 G HN 0.166 nan 8.290 nan 0.000 0.496 116 Y N -0.432 119.870 120.300 0.003 0.000 2.570 116 Y HA 0.718 5.353 4.550 0.140 0.000 0.345 116 Y C 0.972 176.854 175.900 -0.029 0.000 1.014 116 Y CA -0.057 58.058 58.100 0.026 0.000 1.063 116 Y CB 2.021 40.539 38.460 0.096 0.000 1.272 116 Y HN 0.818 nan 8.280 nan 0.000 0.477 117 G N 0.166 109.054 108.800 0.147 0.000 2.727 117 G HA2 0.190 4.251 3.960 0.168 0.000 0.212 117 G HA3 0.190 4.251 3.960 0.168 0.000 0.212 117 G C 0.959 175.901 174.900 0.069 0.000 2.076 117 G CA 0.280 45.400 45.100 0.035 0.000 0.744 117 G HN 0.704 nan 8.290 nan 0.000 0.775 118 V N -0.805 119.156 119.914 0.078 0.000 2.913 118 V HA 0.365 4.586 4.120 0.168 0.000 0.260 118 V C 1.760 177.910 176.094 0.093 0.000 1.098 118 V CA 1.147 63.505 62.300 0.097 0.000 1.121 118 V CB -0.969 30.895 31.823 0.070 0.000 0.714 118 V HN 0.573 nan 8.190 nan 0.000 0.487 119 A N 0.974 123.836 122.820 0.070 0.000 2.990 119 A HA 0.501 4.922 4.320 0.168 0.000 0.282 119 A C -0.036 177.713 177.584 0.275 0.000 1.688 119 A CA 0.080 52.056 52.037 -0.101 0.000 1.391 119 A CB -1.278 17.641 19.000 -0.135 0.000 1.112 119 A HN 0.885 nan 8.150 nan 0.000 0.588 120 H N 1.440 120.651 119.070 0.235 0.000 2.930 120 H HA 0.462 5.115 4.556 0.161 0.000 0.371 120 H C -2.266 173.256 175.328 0.323 0.000 1.169 120 H CA -1.381 54.819 56.048 0.253 0.000 1.157 120 H CB 2.178 32.021 29.762 0.135 0.000 1.789 120 H HN 0.106 nan 8.280 nan 0.000 0.547 121 P HA -0.145 nan 4.420 nan 0.000 0.224 121 P C 0.629 177.904 177.300 -0.041 0.000 1.142 121 P CA 1.156 64.203 63.100 -0.088 0.000 0.778 121 P CB 0.420 32.036 31.700 -0.140 0.000 0.764 122 R N -0.884 119.631 120.500 0.025 0.000 2.566 122 R HA 0.153 4.593 4.340 0.168 0.000 0.388 122 R C -0.001 176.505 176.300 0.342 0.000 0.989 122 R CA -0.374 55.862 56.100 0.226 0.000 1.164 122 R CB 0.397 30.858 30.300 0.268 0.000 1.459 122 R HN -0.273 nan 8.270 nan 0.000 0.553 123 R N -0.492 120.234 120.500 0.377 0.000 3.651 123 R HA -0.225 4.216 4.340 0.168 0.000 0.292 123 R C -0.959 175.555 176.300 0.358 0.000 1.161 123 R CA 1.078 57.362 56.100 0.308 0.000 0.787 123 R CB -2.703 27.710 30.300 0.189 0.000 1.249 123 R HN 0.361 nan 8.270 nan 0.000 0.476 124 F N -0.757 119.270 119.950 0.128 0.000 2.824 124 F HA 0.425 5.054 4.527 0.169 0.000 0.368 124 F C 0.944 176.467 175.800 -0.461 0.000 1.398 124 F CA -0.201 57.730 58.000 -0.114 0.000 1.142 124 F CB 0.628 39.568 39.000 -0.100 0.000 1.997 124 F HN 0.110 nan 8.300 nan 0.000 0.598 125 G N 0.996 109.480 108.800 -0.527 0.000 2.588 125 G HA2 0.180 4.240 3.960 0.168 0.000 0.278 125 G HA3 0.180 4.240 3.960 0.168 0.000 0.278 125 G C 0.811 175.440 174.900 -0.452 0.000 1.307 125 G CA -0.386 44.373 45.100 -0.567 0.000 1.016 125 G HN 0.527 nan 8.290 nan 0.000 0.503 126 L N 0.642 121.707 121.223 -0.263 0.000 2.010 126 L HA -0.202 4.238 4.340 0.168 0.000 0.219 126 L C 3.025 179.758 176.870 -0.229 0.000 1.077 126 L CA 3.201 57.907 54.840 -0.224 0.000 0.773 126 L CB -0.841 41.148 42.059 -0.118 0.000 0.892 126 L HN 0.577 nan 8.230 nan 0.000 0.436 127 A N -1.726 120.994 122.820 -0.166 0.000 1.908 127 A HA -0.214 4.207 4.320 0.168 0.000 0.218 127 A C 2.376 179.853 177.584 -0.180 0.000 1.181 127 A CA 2.208 54.164 52.037 -0.134 0.000 0.627 127 A CB -0.998 17.958 19.000 -0.073 0.000 0.818 127 A HN 0.586 nan 8.150 nan 0.000 0.445 128 S N -1.826 113.703 115.700 -0.285 0.000 2.387 128 S HA -0.126 4.445 4.470 0.168 0.000 0.226 128 S C 1.831 176.068 174.600 -0.605 0.000 1.026 128 S CA 1.174 59.154 58.200 -0.366 0.000 0.972 128 S CB -0.511 62.462 63.200 -0.378 0.000 0.814 128 S HN 0.831 nan 8.310 nan 0.000 0.477 129 H N 0.849 119.289 119.070 -1.050 0.000 2.321 129 H HA 0.072 4.727 4.556 0.165 0.000 0.300 129 H C 1.976 177.093 175.328 -0.351 0.000 1.087 129 H CA 1.167 56.698 56.048 -0.861 0.000 1.319 129 H CB -0.057 29.226 29.762 -0.799 0.000 1.379 129 H HN 0.220 nan 8.280 nan 0.000 0.501 130 L N -0.378 120.748 121.223 -0.162 0.000 2.083 130 L HA -0.108 4.333 4.340 0.168 0.000 0.209 130 L C 2.855 179.673 176.870 -0.088 0.000 1.083 130 L CA 0.904 55.672 54.840 -0.121 0.000 0.752 130 L CB -0.568 41.414 42.059 -0.128 0.000 0.899 130 L HN 0.442 nan 8.230 nan 0.000 0.433 131 G N -0.289 108.436 108.800 -0.125 0.000 2.459 131 G HA2 -0.216 3.845 3.960 0.168 0.000 0.217 131 G HA3 -0.216 3.845 3.960 0.168 0.000 0.217 131 G C 1.571 176.292 174.900 -0.298 0.000 1.183 131 G CA 0.986 46.019 45.100 -0.112 0.000 0.776 131 G HN 0.189 nan 8.290 nan 0.000 0.552 132 V N 0.930 120.589 119.914 -0.425 0.000 2.407 132 V HA -0.083 4.138 4.120 0.168 0.000 0.248 132 V C 2.881 178.944 176.094 -0.052 0.000 1.055 132 V CA 1.292 63.417 62.300 -0.292 0.000 1.049 132 V CB -0.359 31.410 31.823 -0.091 0.000 0.662 132 V HN 0.328 nan 8.190 nan 0.000 0.455 133 L N 0.478 121.711 121.223 0.016 0.000 2.141 133 L HA -0.108 4.333 4.340 0.168 0.000 0.209 133 L C 2.522 179.408 176.870 0.027 0.000 1.094 133 L CA 1.967 56.838 54.840 0.052 0.000 0.763 133 L CB -0.707 41.400 42.059 0.080 0.000 0.908 133 L HN 0.599 nan 8.230 nan 0.000 0.437 134 T N -5.165 109.396 114.554 0.012 0.000 3.014 134 T HA 0.231 4.681 4.350 0.168 0.000 0.250 134 T C 1.527 176.253 174.700 0.043 0.000 1.060 134 T CA 0.520 62.631 62.100 0.019 0.000 1.040 134 T CB 0.788 69.658 68.868 0.004 0.000 0.971 134 T HN 0.383 nan 8.240 nan 0.000 0.497 135 G N 1.481 110.326 108.800 0.074 0.000 2.184 135 G HA2 -0.227 3.834 3.960 0.168 0.000 0.264 135 G HA3 -0.227 3.834 3.960 0.168 0.000 0.264 135 G C -0.025 174.965 174.900 0.149 0.000 0.975 135 G CA 0.421 45.605 45.100 0.140 0.000 0.642 135 G HN 0.643 nan 8.290 nan 0.000 0.536 136 L N 0.952 122.245 121.223 0.116 0.000 2.421 136 L HA 0.480 4.921 4.340 0.168 0.000 0.263 136 L C -1.871 175.056 176.870 0.095 0.000 1.122 136 L CA -2.288 52.595 54.840 0.071 0.000 0.804 136 L CB 0.873 42.947 42.059 0.025 0.000 1.150 136 L HN -0.132 nan 8.230 nan 0.000 0.457 137 P HA 0.168 nan 4.420 nan 0.000 0.276 137 P C -0.943 176.351 177.300 -0.011 0.000 1.230 137 P CA -0.220 62.867 63.100 -0.022 0.000 0.776 137 P CB 1.026 32.688 31.700 -0.064 0.000 0.888 138 T N 0.595 115.155 114.554 0.011 0.000 2.868 138 T HA 0.834 5.285 4.350 0.168 0.000 0.306 138 T C -0.541 174.151 174.700 -0.012 0.000 1.224 138 T CA -0.815 61.278 62.100 -0.011 0.000 1.012 138 T CB 0.928 69.796 68.868 -0.000 0.000 1.221 138 T HN 0.390 nan 8.240 nan 0.000 0.499 139 I N -1.768 118.782 120.570 -0.032 0.000 3.095 139 I HA 0.930 5.201 4.170 0.168 0.000 0.310 139 I C -0.398 175.699 176.117 -0.033 0.000 1.196 139 I CA -1.399 59.890 61.300 -0.018 0.000 0.985 139 I CB 2.087 40.081 38.000 -0.010 0.000 1.250 139 I HN 0.979 nan 8.210 nan 0.000 0.446 140 G N 2.142 110.927 108.800 -0.025 0.000 2.452 140 G HA2 0.663 4.724 3.960 0.168 0.000 0.324 140 G HA3 0.663 4.724 3.960 0.168 0.000 0.324 140 G C -1.468 173.392 174.900 -0.067 0.000 1.214 140 G CA -0.734 44.331 45.100 -0.058 0.000 0.947 140 G HN 0.516 nan 8.290 nan 0.000 0.478 141 V N 1.133 120.983 119.914 -0.107 0.000 2.482 141 V HA 0.711 4.932 4.120 0.168 0.000 0.295 141 V C 0.190 176.196 176.094 -0.148 0.000 1.026 141 V CA -0.710 61.537 62.300 -0.088 0.000 0.856 141 V CB 1.067 32.858 31.823 -0.054 0.000 1.001 141 V HN 1.157 nan 8.190 nan 0.000 0.424 142 A N 4.052 126.780 122.820 -0.153 0.000 2.337 142 A HA 0.742 5.163 4.320 0.168 0.000 0.331 142 A C 0.644 178.293 177.584 0.108 0.000 1.137 142 A CA -0.659 51.262 52.037 -0.193 0.000 0.807 142 A CB 1.360 19.972 19.000 -0.647 0.000 1.250 142 A HN 0.833 nan 8.150 nan 0.000 0.468 143 K N 0.150 120.617 120.400 0.111 0.000 2.305 143 K HA -0.005 4.415 4.320 0.168 0.000 0.199 143 K C 0.100 176.908 176.600 0.347 0.000 1.047 143 K CA 1.252 57.657 56.287 0.196 0.000 0.976 143 K CB -0.085 32.486 32.500 0.118 0.000 0.765 143 K HN 0.837 nan 8.250 nan 0.000 0.474 144 N N -0.753 118.111 118.700 0.274 0.000 2.312 144 N HA 0.180 5.021 4.740 0.168 0.000 0.296 144 N C -2.626 172.706 175.510 -0.296 0.000 1.193 144 N CA -1.953 51.153 53.050 0.094 0.000 0.773 144 N CB 1.444 40.005 38.487 0.123 0.000 1.435 144 N HN -0.333 nan 8.380 nan 0.000 0.484 145 P HA 0.061 nan 4.420 nan 0.000 0.253 145 P C 0.175 177.458 177.300 -0.029 0.000 1.260 145 P CA -0.131 62.504 63.100 -0.774 0.000 0.800 145 P CB -0.162 31.011 31.700 -0.878 0.000 1.162 146 F N -0.008 119.835 119.950 -0.179 0.000 2.512 146 F HA -0.404 4.191 4.527 0.113 0.000 0.290 146 F C 1.105 176.676 175.800 -0.383 0.000 1.459 146 F CA 1.874 59.681 58.000 -0.322 0.000 1.366 146 F CB -1.325 37.284 39.000 -0.652 0.000 3.242 146 F HN 0.013 nan 8.300 nan 0.000 0.190 147 T N 1.922 115.752 114.554 -1.206 0.000 3.134 147 T HA 0.352 4.803 4.350 0.168 0.000 0.260 147 T C -0.134 174.203 174.700 -0.605 0.000 1.027 147 T CA -0.175 61.356 62.100 -0.947 0.000 0.913 147 T CB -0.672 67.478 68.868 -1.198 0.000 1.046 147 T HN 0.272 nan 8.240 nan 0.000 0.553 148 F N 1.753 121.639 119.950 -0.107 0.000 2.382 148 F HA 0.520 5.158 4.527 0.184 0.000 0.331 148 F C 1.107 176.967 175.800 0.101 0.000 1.121 148 F CA -0.997 57.009 58.000 0.011 0.000 1.183 148 F CB 0.960 40.005 39.000 0.074 0.000 1.207 148 F HN -0.065 nan 8.300 nan 0.000 0.555 149 S N 0.829 116.725 115.700 0.326 0.000 2.651 149 S HA 0.680 5.251 4.470 0.168 0.000 0.291 149 S C -1.293 173.538 174.600 0.385 0.000 1.141 149 S CA -0.622 57.726 58.200 0.247 0.000 1.027 149 S CB 1.350 64.619 63.200 0.114 0.000 1.043 149 S HN 0.589 nan 8.310 nan 0.000 0.530 150 Y N -1.534 118.847 120.300 0.135 0.000 2.620 150 Y HA 0.552 5.200 4.550 0.164 0.000 0.331 150 Y C -1.296 174.676 175.900 0.121 0.000 1.173 150 Y CA -1.142 57.048 58.100 0.150 0.000 1.076 150 Y CB 0.548 39.152 38.460 0.241 0.000 1.336 150 Y HN 0.498 nan 8.280 nan 0.000 0.459 151 E N 1.861 122.137 120.200 0.127 0.000 2.242 151 E HA 0.180 4.631 4.350 0.168 0.000 0.275 151 E C -1.206 175.484 176.600 0.149 0.000 1.002 151 E CA -1.066 55.353 56.400 0.033 0.000 0.841 151 E CB 0.922 30.654 29.700 0.055 0.000 1.109 151 E HN 0.524 nan 8.360 nan 0.000 0.394 152 D N 4.353 124.800 120.400 0.078 0.000 2.520 152 D HA 0.017 4.757 4.640 0.168 0.000 0.243 152 D C -1.846 174.535 176.300 0.135 0.000 1.160 152 D CA -0.647 53.446 54.000 0.153 0.000 0.877 152 D CB 0.203 41.054 40.800 0.085 0.000 1.150 152 D HN 0.188 nan 8.370 nan 0.000 0.494 153 P HA 0.169 nan 4.420 nan 0.000 0.275 153 P C 0.408 177.739 177.300 0.052 0.000 1.266 153 P CA -0.600 62.549 63.100 0.082 0.000 0.793 153 P CB 0.568 32.299 31.700 0.052 0.000 1.074 154 G N -0.722 108.098 108.800 0.033 0.000 2.690 154 G HA2 0.215 4.276 3.960 0.168 0.000 0.239 154 G HA3 0.215 4.276 3.960 0.168 0.000 0.239 154 G C 1.211 176.121 174.900 0.017 0.000 1.233 154 G CA 0.189 45.303 45.100 0.022 0.000 0.847 154 G HN 0.547 nan 8.290 nan 0.000 0.588 155 A N 1.810 124.638 122.820 0.014 0.000 1.898 155 A HA 0.142 4.563 4.320 0.168 0.000 0.216 155 A C -0.843 176.742 177.584 0.001 0.000 1.181 155 A CA 0.893 52.936 52.037 0.010 0.000 0.620 155 A CB -1.052 17.954 19.000 0.010 0.000 0.819 155 A HN 0.552 nan 8.150 nan 0.000 0.442 156 P HA 0.106 nan 4.420 nan 0.000 0.268 156 P C -0.032 177.260 177.300 -0.014 0.000 1.205 156 P CA -0.236 62.859 63.100 -0.009 0.000 0.771 156 P CB 0.277 31.972 31.700 -0.009 0.000 0.858 157 R N 2.393 122.882 120.500 -0.019 0.000 2.538 157 R HA 0.233 4.674 4.340 0.168 0.000 0.282 157 R C 1.073 177.357 176.300 -0.027 0.000 1.009 157 R CA 1.296 57.381 56.100 -0.026 0.000 1.063 157 R CB -0.862 29.421 30.300 -0.028 0.000 0.945 157 R HN 0.811 nan 8.270 nan 0.000 0.414 158 G N 2.148 110.929 108.800 -0.032 0.000 2.259 158 G HA2 -0.253 3.808 3.960 0.168 0.000 0.217 158 G HA3 -0.253 3.808 3.960 0.168 0.000 0.217 158 G C -0.169 174.714 174.900 -0.028 0.000 1.001 158 G CA 0.067 45.148 45.100 -0.033 0.000 0.627 158 G HN 0.661 nan 8.290 nan 0.000 0.501 159 S N 0.987 116.674 115.700 -0.022 0.000 2.560 159 S HA 0.614 5.185 4.470 0.168 0.000 0.284 159 S C 0.515 175.106 174.600 -0.017 0.000 1.327 159 S CA 0.691 58.883 58.200 -0.012 0.000 1.055 159 S CB 1.480 64.678 63.200 -0.003 0.000 0.868 159 S HN 1.714 nan 8.310 nan 0.000 0.506 160 A N 1.375 124.193 122.820 -0.004 0.000 2.527 160 A HA 0.940 5.361 4.320 0.168 0.000 0.293 160 A C -0.928 176.674 177.584 0.030 0.000 1.117 160 A CA -0.574 51.462 52.037 -0.002 0.000 0.723 160 A CB 1.574 20.569 19.000 -0.008 0.000 1.313 160 A HN 1.195 nan 8.150 nan 0.000 0.411 161 A N 0.589 123.438 122.820 0.050 0.000 2.574 161 A HA 0.836 5.257 4.320 0.168 0.000 0.297 161 A C -3.223 174.428 177.584 0.111 0.000 1.062 161 A CA -1.515 50.578 52.037 0.094 0.000 0.686 161 A CB 1.187 20.279 19.000 0.153 0.000 1.285 161 A HN 0.464 nan 8.150 nan 0.000 0.403 162 P HA 0.279 nan 4.420 nan 0.000 0.268 162 P C -0.794 176.609 177.300 0.171 0.000 1.204 162 P CA 0.055 63.221 63.100 0.111 0.000 0.768 162 P CB 0.423 32.177 31.700 0.089 0.000 0.842 163 L N 5.413 126.722 121.223 0.144 0.000 2.265 163 L HA 0.376 4.817 4.340 0.168 0.000 0.289 163 L C -1.089 175.841 176.870 0.100 0.000 1.033 163 L CA -0.060 54.892 54.840 0.187 0.000 0.814 163 L CB 0.031 42.184 42.059 0.156 0.000 1.203 163 L HN 0.214 nan 8.230 nan 0.000 0.423 164 L N 4.874 126.193 121.223 0.161 0.000 2.334 164 L HA 0.793 5.233 4.340 0.168 0.000 0.276 164 L C 0.048 177.024 176.870 0.177 0.000 1.014 164 L CA -0.837 54.071 54.840 0.114 0.000 0.815 164 L CB 1.776 43.904 42.059 0.116 0.000 1.268 164 L HN 0.704 nan 8.230 nan 0.000 0.428 165 A N 2.066 124.962 122.820 0.127 0.000 2.511 165 A HA 0.679 5.099 4.320 0.168 0.000 0.340 165 A C 0.662 178.327 177.584 0.136 0.000 1.396 165 A CA 0.233 52.413 52.037 0.239 0.000 0.887 165 A CB 0.216 19.328 19.000 0.187 0.000 1.145 165 A HN 1.042 nan 8.150 nan 0.000 0.497 166 G N 1.710 110.580 108.800 0.117 0.000 2.950 166 G HA2 -0.014 4.047 3.960 0.168 0.000 0.299 166 G HA3 -0.014 4.047 3.960 0.168 0.000 0.299 166 G C 1.172 176.108 174.900 0.061 0.000 1.310 166 G CA 0.858 45.999 45.100 0.069 0.000 0.994 166 G HN 2.034 nan 8.290 nan 0.000 0.575 167 A N -0.174 122.677 122.820 0.051 0.000 2.419 167 A HA 0.508 4.929 4.320 0.168 0.000 0.233 167 A C 0.362 177.971 177.584 0.042 0.000 1.217 167 A CA 1.034 53.097 52.037 0.043 0.000 0.944 167 A CB 0.402 19.421 19.000 0.033 0.000 1.025 167 A HN 0.503 nan 8.150 nan 0.000 0.524 168 D N 0.983 121.409 120.400 0.043 0.000 2.210 168 D HA 0.221 4.962 4.640 0.168 0.000 0.249 168 D C -0.424 175.891 176.300 0.024 0.000 1.078 168 D CA -0.071 53.949 54.000 0.033 0.000 0.875 168 D CB 1.279 42.098 40.800 0.031 0.000 1.175 168 D HN 0.426 nan 8.370 nan 0.000 0.440 169 E N 0.991 121.202 120.200 0.019 0.000 2.290 169 E HA 0.168 4.618 4.350 0.168 0.000 0.277 169 E C 0.545 177.131 176.600 -0.023 0.000 1.035 169 E CA -0.353 56.052 56.400 0.009 0.000 0.873 169 E CB 0.793 30.507 29.700 0.023 0.000 1.029 169 E HN 0.297 nan 8.360 nan 0.000 0.419 170 V N 1.043 120.909 119.914 -0.080 0.000 3.432 170 V HA 0.592 4.813 4.120 0.168 0.000 0.298 170 V C 0.456 176.489 176.094 -0.102 0.000 1.464 170 V CA 0.415 62.635 62.300 -0.133 0.000 1.046 170 V CB 0.158 31.783 31.823 -0.330 0.000 0.887 170 V HN 0.685 nan 8.190 nan 0.000 0.441 171 G N 0.258 109.031 108.800 -0.045 0.000 2.336 171 G HA2 0.551 4.612 3.960 0.168 0.000 0.286 171 G HA3 0.551 4.612 3.960 0.168 0.000 0.286 171 G C -1.639 173.286 174.900 0.042 0.000 1.269 171 G CA -0.972 44.134 45.100 0.010 0.000 0.873 171 G HN 0.251 nan 8.290 nan 0.000 0.494 172 R N -0.831 119.704 120.500 0.058 0.000 2.698 172 R HA 0.679 5.120 4.340 0.168 0.000 0.275 172 R C -0.588 175.714 176.300 0.003 0.000 1.001 172 R CA -0.503 55.624 56.100 0.046 0.000 0.896 172 R CB 2.385 32.697 30.300 0.019 0.000 1.218 172 R HN 0.938 nan 8.270 nan 0.000 0.462 173 A N 2.746 125.545 122.820 -0.035 0.000 2.309 173 A HA 0.454 4.875 4.320 0.168 0.000 0.290 173 A C -0.939 176.506 177.584 -0.231 0.000 1.206 173 A CA -0.284 51.573 52.037 -0.300 0.000 0.850 173 A CB 0.287 19.138 19.000 -0.248 0.000 1.118 173 A HN 0.464 nan 8.150 nan 0.000 0.523 174 L N 2.525 123.557 121.223 -0.318 0.000 2.333 174 L HA 0.656 5.097 4.340 0.168 0.000 0.280 174 L C 0.100 176.861 176.870 -0.181 0.000 1.004 174 L CA -0.624 54.106 54.840 -0.184 0.000 0.820 174 L CB 1.654 43.632 42.059 -0.136 0.000 1.247 174 L HN 0.680 nan 8.230 nan 0.000 0.416 175 R N 1.895 122.331 120.500 -0.107 0.000 2.272 175 R HA 0.268 4.709 4.340 0.168 0.000 0.334 175 R C 0.861 177.123 176.300 -0.063 0.000 1.117 175 R CA 0.767 56.820 56.100 -0.078 0.000 0.966 175 R CB 0.185 30.460 30.300 -0.042 0.000 1.049 175 R HN 0.857 nan 8.270 nan 0.000 0.477 176 T N 0.307 114.822 114.554 -0.066 0.000 3.043 176 T HA 0.111 4.562 4.350 0.168 0.000 0.263 176 T C 0.299 174.981 174.700 -0.031 0.000 1.094 176 T CA 0.388 62.462 62.100 -0.044 0.000 1.127 176 T CB 0.227 69.073 68.868 -0.036 0.000 0.905 176 T HN 0.332 nan 8.240 nan 0.000 0.490 177 Q N 1.063 120.845 119.800 -0.029 0.000 2.289 177 Q HA 0.492 4.932 4.340 0.168 0.000 0.270 177 Q C -1.177 174.811 176.000 -0.020 0.000 1.038 177 Q CA -0.379 55.409 55.803 -0.025 0.000 0.812 177 Q CB 2.503 31.229 28.738 -0.020 0.000 1.300 177 Q HN 0.242 nan 8.270 nan 0.000 0.427 178 S N 0.299 115.987 115.700 -0.020 0.000 2.549 178 S HA 0.351 4.922 4.470 0.168 0.000 0.286 178 S C 1.115 175.712 174.600 -0.006 0.000 1.314 178 S CA 0.792 58.985 58.200 -0.012 0.000 1.062 178 S CB 0.378 63.570 63.200 -0.014 0.000 0.865 178 S HN 0.909 nan 8.310 nan 0.000 0.498 179 G N 1.381 110.182 108.800 0.002 0.000 2.155 179 G HA2 -0.221 3.840 3.960 0.168 0.000 0.257 179 G HA3 -0.221 3.840 3.960 0.168 0.000 0.257 179 G C -0.053 174.855 174.900 0.015 0.000 0.983 179 G CA 0.221 45.327 45.100 0.009 0.000 0.676 179 G HN 0.747 nan 8.290 nan 0.000 0.528 180 V N 0.666 120.588 119.914 0.013 0.000 2.735 180 V HA 0.537 4.758 4.120 0.168 0.000 0.310 180 V C 0.669 176.775 176.094 0.020 0.000 1.061 180 V CA -0.829 61.483 62.300 0.019 0.000 0.913 180 V CB 2.027 33.858 31.823 0.014 0.000 1.005 180 V HN 0.625 nan 8.190 nan 0.000 0.428 181 K N 4.768 125.192 120.400 0.039 0.000 2.469 181 K HA 0.277 4.698 4.320 0.168 0.000 0.274 181 K C -2.421 174.169 176.600 -0.018 0.000 0.983 181 K CA -0.808 55.508 56.287 0.049 0.000 0.974 181 K CB 0.232 32.794 32.500 0.103 0.000 0.913 181 K HN 0.423 nan 8.250 nan 0.000 0.493 182 P HA -0.027 nan 4.420 nan 0.000 0.274 182 P C -0.216 176.777 177.300 -0.512 0.000 1.256 182 P CA -0.570 62.359 63.100 -0.286 0.000 0.795 182 P CB 0.899 32.389 31.700 -0.351 0.000 1.038 183 V N -2.520 117.054 119.914 -0.567 0.000 3.193 183 V HA 0.649 4.870 4.120 0.168 0.000 0.320 183 V C -0.628 174.893 176.094 -0.955 0.000 1.112 183 V CA -0.863 61.114 62.300 -0.539 0.000 1.026 183 V CB 0.927 32.634 31.823 -0.193 0.000 1.128 183 V HN 0.251 nan 8.190 nan 0.000 0.452 184 F N 0.253 120.165 119.950 -0.063 0.000 2.445 184 F HA 0.693 5.330 4.527 0.183 0.000 0.348 184 F C -0.117 175.660 175.800 -0.039 0.000 1.125 184 F CA -0.773 57.198 58.000 -0.048 0.000 0.983 184 F CB 1.752 40.763 39.000 0.017 0.000 1.198 184 F HN 0.287 nan 8.300 nan 0.000 0.436 185 V N 2.807 122.751 119.914 0.050 0.000 2.481 185 V HA 0.704 4.925 4.120 0.168 0.000 0.286 185 V C -0.174 175.957 176.094 0.061 0.000 1.042 185 V CA -0.547 61.773 62.300 0.033 0.000 0.928 185 V CB 1.611 33.435 31.823 0.002 0.000 0.986 185 V HN 0.818 nan 8.190 nan 0.000 0.462 186 S N 3.117 118.850 115.700 0.055 0.000 2.546 186 S HA 0.690 5.261 4.470 0.168 0.000 0.274 186 S C -0.870 173.758 174.600 0.045 0.000 1.121 186 S CA -0.806 57.429 58.200 0.059 0.000 0.887 186 S CB 1.640 64.897 63.200 0.095 0.000 1.094 186 S HN 0.365 nan 8.310 nan 0.000 0.474 187 V N 2.650 122.590 119.914 0.044 0.000 2.740 187 V HA 0.396 4.616 4.120 0.168 0.000 0.303 187 V C 1.461 177.582 176.094 0.044 0.000 1.054 187 V CA 1.182 63.508 62.300 0.044 0.000 1.106 187 V CB 0.921 32.771 31.823 0.045 0.000 0.957 187 V HN 1.198 nan 8.190 nan 0.000 0.486 188 G N 2.662 111.487 108.800 0.042 0.000 2.808 188 G HA2 0.186 4.247 3.960 0.168 0.000 0.210 188 G HA3 0.186 4.247 3.960 0.168 0.000 0.210 188 G C -0.060 174.911 174.900 0.118 0.000 1.177 188 G CA 0.403 45.525 45.100 0.037 0.000 0.853 188 G HN 0.719 nan 8.290 nan 0.000 0.625 189 H N -1.563 117.495 119.070 -0.019 0.000 3.140 189 H HA 0.413 5.070 4.556 0.168 0.000 0.336 189 H C 0.136 175.456 175.328 -0.013 0.000 1.142 189 H CA -0.833 55.212 56.048 -0.005 0.000 1.308 189 H CB 0.718 30.477 29.762 -0.005 0.000 1.970 189 H HN 0.233 nan 8.280 nan 0.000 0.521 190 R N 1.484 121.757 120.500 -0.379 0.000 3.758 190 R HA -0.112 4.329 4.340 0.168 0.000 0.299 190 R C -1.099 175.106 176.300 -0.159 0.000 1.182 190 R CA 1.162 57.065 56.100 -0.328 0.000 0.809 190 R CB -2.135 27.921 30.300 -0.408 0.000 1.249 190 R HN 0.189 nan 8.270 nan 0.000 0.497 191 V N 0.179 120.037 119.914 -0.094 0.000 3.012 191 V HA 0.271 4.492 4.120 0.168 0.000 0.307 191 V C -0.294 175.787 176.094 -0.022 0.000 1.166 191 V CA -0.842 61.425 62.300 -0.054 0.000 0.974 191 V CB 2.527 34.350 31.823 0.001 0.000 1.040 191 V HN 0.257 nan 8.190 nan 0.000 0.428 192 D N 1.810 122.204 120.400 -0.009 0.000 2.385 192 D HA 0.398 5.139 4.640 0.168 0.000 0.254 192 D C 0.824 177.181 176.300 0.094 0.000 1.053 192 D CA -0.770 53.251 54.000 0.035 0.000 0.992 192 D CB 1.287 42.103 40.800 0.026 0.000 1.145 192 D HN 0.251 nan 8.370 nan 0.000 0.523 193 L N 0.467 121.735 121.223 0.076 0.000 2.042 193 L HA -0.124 4.317 4.340 0.168 0.000 0.210 193 L C 1.244 178.163 176.870 0.082 0.000 1.076 193 L CA 1.965 56.848 54.840 0.071 0.000 0.749 193 L CB -0.889 41.199 42.059 0.048 0.000 0.893 193 L HN 0.412 nan 8.230 nan 0.000 0.432 194 D N -1.491 118.967 120.400 0.096 0.000 2.123 194 D HA -0.200 4.541 4.640 0.168 0.000 0.196 194 D C 2.069 178.393 176.300 0.039 0.000 0.992 194 D CA 1.500 55.536 54.000 0.060 0.000 0.833 194 D CB -0.122 40.716 40.800 0.063 0.000 0.954 194 D HN 0.475 nan 8.370 nan 0.000 0.455 195 H N 0.097 119.179 119.070 0.021 0.000 2.395 195 H HA 0.161 4.818 4.556 0.167 0.000 0.299 195 H C 1.983 177.388 175.328 0.128 0.000 1.070 195 H CA 1.211 57.286 56.048 0.045 0.000 1.356 195 H CB -0.211 29.605 29.762 0.091 0.000 1.401 195 H HN 0.100 nan 8.280 nan 0.000 0.524 196 A N -0.127 122.827 122.820 0.223 0.000 1.908 196 A HA -0.200 4.220 4.320 0.168 0.000 0.218 196 A C 2.479 180.128 177.584 0.108 0.000 1.181 196 A CA 1.675 53.809 52.037 0.162 0.000 0.627 196 A CB -1.089 17.968 19.000 0.095 0.000 0.818 196 A HN 0.548 nan 8.150 nan 0.000 0.445 197 C N -1.237 118.096 119.300 0.056 0.000 2.457 197 C HA 0.152 4.713 4.460 0.168 0.000 0.278 197 C C 3.320 178.300 174.990 -0.015 0.000 1.309 197 C CA 0.554 59.578 59.018 0.010 0.000 1.735 197 C CB -1.270 26.465 27.740 -0.008 0.000 1.992 197 C HN 0.707 nan 8.230 nan 0.000 0.493 198 A N -0.100 122.685 122.820 -0.059 0.000 1.902 198 A HA -0.217 4.204 4.320 0.168 0.000 0.217 198 A C 1.988 179.493 177.584 -0.132 0.000 1.181 198 A CA 1.595 53.545 52.037 -0.146 0.000 0.623 198 A CB -0.878 17.948 19.000 -0.290 0.000 0.818 198 A HN 0.731 nan 8.150 nan 0.000 0.443 199 H N -0.425 118.630 119.070 -0.024 0.000 2.389 199 H HA -0.073 4.584 4.556 0.168 0.000 0.299 199 H C 2.260 177.580 175.328 -0.014 0.000 1.081 199 H CA 1.884 57.927 56.048 -0.009 0.000 1.345 199 H CB -0.438 29.331 29.762 0.011 0.000 1.393 199 H HN 0.475 nan 8.280 nan 0.000 0.520 200 T N 1.390 116.004 114.554 0.100 0.000 2.821 200 T HA -0.065 4.386 4.350 0.168 0.000 0.267 200 T C 2.434 177.142 174.700 0.014 0.000 1.046 200 T CA 0.614 62.740 62.100 0.042 0.000 1.139 200 T CB -0.214 68.661 68.868 0.012 0.000 0.871 200 T HN 0.189 nan 8.240 nan 0.000 0.454 201 L N 0.726 121.945 121.223 -0.006 0.000 2.093 201 L HA -0.018 4.423 4.340 0.168 0.000 0.208 201 L C 3.060 179.923 176.870 -0.012 0.000 1.085 201 L CA 1.063 55.891 54.840 -0.020 0.000 0.755 201 L CB -0.672 41.363 42.059 -0.039 0.000 0.904 201 L HN 0.236 nan 8.230 nan 0.000 0.435 202 A N 0.051 122.864 122.820 -0.012 0.000 1.972 202 A HA -0.137 4.284 4.320 0.168 0.000 0.219 202 A C 2.107 179.704 177.584 0.022 0.000 1.169 202 A CA 1.328 53.363 52.037 -0.004 0.000 0.635 202 A CB -0.583 18.412 19.000 -0.009 0.000 0.810 202 A HN 0.411 nan 8.150 nan 0.000 0.446 203 L N 0.094 121.339 121.223 0.037 0.000 2.599 203 L HA 0.033 4.474 4.340 0.168 0.000 0.230 203 L C 0.752 177.648 176.870 0.043 0.000 1.141 203 L CA 0.937 55.802 54.840 0.041 0.000 0.877 203 L CB -0.090 41.994 42.059 0.042 0.000 1.009 203 L HN 0.511 nan 8.230 nan 0.000 0.447 204 T N -4.491 110.083 114.554 0.034 0.000 3.532 204 T HA 0.254 4.705 4.350 0.168 0.000 0.241 204 T C -1.750 172.961 174.700 0.020 0.000 1.238 204 T CA -1.238 60.888 62.100 0.043 0.000 1.405 204 T CB 0.516 69.400 68.868 0.028 0.000 0.971 204 T HN -0.087 nan 8.240 nan 0.000 0.640 205 P HA -0.012 nan 4.420 nan 0.000 0.221 205 P C 0.967 178.233 177.300 -0.056 0.000 1.150 205 P CA 0.966 64.057 63.100 -0.014 0.000 0.800 205 P CB 0.522 32.220 31.700 -0.004 0.000 0.787 206 K N -2.228 118.123 120.400 -0.082 0.000 2.412 206 K HA 0.096 4.517 4.320 0.168 0.000 0.201 206 K C 0.319 176.697 176.600 -0.369 0.000 1.275 206 K CA 0.030 56.152 56.287 -0.275 0.000 0.910 206 K CB 0.420 32.649 32.500 -0.451 0.000 1.346 206 K HN -0.061 nan 8.250 nan 0.000 0.490 207 Y N 0.707 121.002 120.300 -0.009 0.000 2.458 207 Y HA 0.320 4.971 4.550 0.168 0.000 0.322 207 Y C 1.513 177.405 175.900 -0.013 0.000 1.259 207 Y CA -0.686 57.409 58.100 -0.008 0.000 1.302 207 Y CB 0.825 39.281 38.460 -0.006 0.000 1.314 207 Y HN -0.127 nan 8.280 nan 0.000 0.509 208 R N 0.357 120.957 120.500 0.167 0.000 2.073 208 R HA -0.002 4.439 4.340 0.168 0.000 0.229 208 R C -0.097 176.238 176.300 0.058 0.000 1.120 208 R CA 1.002 57.147 56.100 0.075 0.000 0.967 208 R CB 0.020 30.356 30.300 0.060 0.000 0.862 208 R HN 0.485 nan 8.270 nan 0.000 0.436 209 I N 4.006 124.621 120.570 0.074 0.000 2.395 209 I HA 0.229 4.500 4.170 0.168 0.000 0.289 209 I C -2.054 174.083 176.117 0.033 0.000 1.023 209 I CA -3.201 58.118 61.300 0.031 0.000 1.350 209 I CB 0.925 38.929 38.000 0.007 0.000 1.409 209 I HN 0.083 nan 8.210 nan 0.000 0.507 210 P HA 0.025 nan 4.420 nan 0.000 0.265 210 P C 0.408 177.711 177.300 0.005 0.000 1.187 210 P CA 0.066 63.176 63.100 0.016 0.000 0.766 210 P CB 0.821 32.522 31.700 0.002 0.000 0.820 211 E N 1.181 121.392 120.200 0.018 0.000 2.204 211 E HA -0.141 4.310 4.350 0.168 0.000 0.195 211 E C 1.704 178.293 176.600 -0.019 0.000 0.990 211 E CA 1.846 58.246 56.400 -0.001 0.000 0.821 211 E CB -0.454 29.260 29.700 0.024 0.000 0.750 211 E HN 0.648 nan 8.360 nan 0.000 0.477 212 T N -0.992 113.553 114.554 -0.014 0.000 2.746 212 T HA -0.137 4.313 4.350 0.168 0.000 0.267 212 T C 2.118 176.797 174.700 -0.035 0.000 1.039 212 T CA 1.630 63.715 62.100 -0.025 0.000 1.142 212 T CB -0.560 68.293 68.868 -0.026 0.000 0.866 212 T HN -0.031 nan 8.240 nan 0.000 0.444 213 T N 1.488 116.020 114.554 -0.035 0.000 2.812 213 T HA 0.045 4.496 4.350 0.168 0.000 0.264 213 T C 2.228 176.900 174.700 -0.048 0.000 1.042 213 T CA 0.935 63.011 62.100 -0.041 0.000 1.140 213 T CB -0.212 68.634 68.868 -0.037 0.000 0.870 213 T HN 0.403 nan 8.240 nan 0.000 0.445 214 R N 0.669 121.134 120.500 -0.059 0.000 2.083 214 R HA -0.009 4.431 4.340 0.168 0.000 0.237 214 R C 2.763 179.019 176.300 -0.074 0.000 1.137 214 R CA 1.113 57.162 56.100 -0.085 0.000 0.951 214 R CB -0.115 30.102 30.300 -0.138 0.000 0.851 214 R HN 0.178 nan 8.270 nan 0.000 0.434 215 R N 0.305 120.769 120.500 -0.061 0.000 2.062 215 R HA -0.031 4.410 4.340 0.168 0.000 0.231 215 R C 2.261 178.533 176.300 -0.047 0.000 1.136 215 R CA 1.607 57.677 56.100 -0.051 0.000 0.948 215 R CB -0.884 29.392 30.300 -0.040 0.000 0.845 215 R HN 0.251 nan 8.270 nan 0.000 0.430 216 A N 1.349 124.142 122.820 -0.046 0.000 1.933 216 A HA -0.222 4.199 4.320 0.168 0.000 0.218 216 A C 1.954 179.510 177.584 -0.047 0.000 1.175 216 A CA 1.958 53.967 52.037 -0.047 0.000 0.628 216 A CB -0.579 18.392 19.000 -0.049 0.000 0.814 216 A HN 0.382 nan 8.150 nan 0.000 0.444 217 D N -0.470 119.903 120.400 -0.044 0.000 2.097 217 D HA -0.115 4.626 4.640 0.168 0.000 0.195 217 D C 2.075 178.352 176.300 -0.038 0.000 0.989 217 D CA 1.859 55.837 54.000 -0.038 0.000 0.827 217 D CB -0.098 40.682 40.800 -0.035 0.000 0.966 217 D HN 0.323 nan 8.370 nan 0.000 0.456 218 S N -0.447 115.227 115.700 -0.043 0.000 2.368 218 S HA -0.128 4.443 4.470 0.168 0.000 0.225 218 S C 1.730 176.308 174.600 -0.037 0.000 1.030 218 S CA 0.808 58.984 58.200 -0.040 0.000 0.999 218 S CB -0.416 62.756 63.200 -0.047 0.000 0.844 218 S HN 0.308 nan 8.310 nan 0.000 0.459 219 L N 2.181 123.381 121.223 -0.039 0.000 2.027 219 L HA -0.088 4.353 4.340 0.168 0.000 0.206 219 L C 2.558 179.403 176.870 -0.042 0.000 1.074 219 L CA 1.797 56.613 54.840 -0.039 0.000 0.745 219 L CB -1.027 41.008 42.059 -0.040 0.000 0.898 219 L HN 0.619 nan 8.230 nan 0.000 0.433 220 C N -1.365 117.906 119.300 -0.048 0.000 2.432 220 C HA -0.020 4.541 4.460 0.168 0.000 0.280 220 C C 2.614 177.575 174.990 -0.048 0.000 1.353 220 C CA 0.331 59.314 59.018 -0.057 0.000 1.766 220 C CB -1.407 26.289 27.740 -0.073 0.000 1.924 220 C HN 0.486 nan 8.230 nan 0.000 0.509 221 R N 0.716 121.194 120.500 -0.036 0.000 2.075 221 R HA -0.049 4.392 4.340 0.168 0.000 0.232 221 R C 2.726 179.012 176.300 -0.023 0.000 1.126 221 R CA 1.532 57.617 56.100 -0.025 0.000 0.963 221 R CB -0.439 29.850 30.300 -0.018 0.000 0.858 221 R HN 0.608 nan 8.270 nan 0.000 0.435 222 R N 0.590 121.074 120.500 -0.026 0.000 2.075 222 R HA -0.069 4.372 4.340 0.168 0.000 0.232 222 R C 2.115 178.400 176.300 -0.025 0.000 1.126 222 R CA 1.414 57.500 56.100 -0.023 0.000 0.963 222 R CB -0.185 30.101 30.300 -0.023 0.000 0.858 222 R HN 0.208 nan 8.270 nan 0.000 0.435 223 A N 1.138 123.940 122.820 -0.031 0.000 1.933 223 A HA -0.161 4.260 4.320 0.168 0.000 0.218 223 A C 2.001 179.565 177.584 -0.033 0.000 1.175 223 A CA 1.156 53.173 52.037 -0.034 0.000 0.628 223 A CB -0.507 18.468 19.000 -0.043 0.000 0.814 223 A HN 0.391 nan 8.150 nan 0.000 0.444 224 L N -0.158 121.045 121.223 -0.035 0.000 2.056 224 L HA -0.101 4.340 4.340 0.168 0.000 0.207 224 L C 2.158 179.017 176.870 -0.018 0.000 1.078 224 L CA 2.087 56.909 54.840 -0.030 0.000 0.749 224 L CB -0.515 41.526 42.059 -0.029 0.000 0.901 224 L HN 0.272 nan 8.230 nan 0.000 0.433 225 K N -0.213 120.178 120.400 -0.015 0.000 2.057 225 K HA -0.195 4.226 4.320 0.168 0.000 0.207 225 K C 1.946 178.539 176.600 -0.011 0.000 1.049 225 K CA 1.938 58.219 56.287 -0.010 0.000 0.931 225 K CB -0.191 32.303 32.500 -0.009 0.000 0.714 225 K HN 0.533 nan 8.250 nan 0.000 0.440 226 E N 0.375 120.566 120.200 -0.014 0.000 2.208 226 E HA -0.112 4.338 4.350 0.168 0.000 0.193 226 E C 1.944 178.535 176.600 -0.015 0.000 0.988 226 E CA 0.758 57.150 56.400 -0.014 0.000 0.828 226 E CB -0.002 29.688 29.700 -0.017 0.000 0.763 226 E HN 0.297 nan 8.360 nan 0.000 0.478 227 A N 1.153 123.963 122.820 -0.017 0.000 1.929 227 A HA -0.114 4.307 4.320 0.168 0.000 0.216 227 A C 2.341 179.918 177.584 -0.012 0.000 1.176 227 A CA 1.675 53.702 52.037 -0.018 0.000 0.628 227 A CB -0.574 18.412 19.000 -0.024 0.000 0.816 227 A HN 0.326 nan 8.150 nan 0.000 0.444 228 T N -2.676 111.873 114.554 -0.009 0.000 3.144 228 T HA 0.596 5.047 4.350 0.168 0.000 0.249 228 T C 0.771 175.469 174.700 -0.003 0.000 1.089 228 T CA 0.419 62.517 62.100 -0.004 0.000 0.989 228 T CB -0.321 68.547 68.868 0.000 0.000 0.992 228 T HN 0.519 nan 8.240 nan 0.000 0.540 229 A N 0.000 122.817 122.820 -0.005 0.000 2.254 229 A HA 0.000 4.421 4.320 0.168 0.000 0.244 229 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 229 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486