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 1piv_1_1 DATA FIRST_RESID 24 DATA SEQUENCE QDSLPDTKAS GPAHSKEVPA LTAVETGATN PLAPSDTVQT RHVVQRRSRS DATA SEQUENCE ESTIESFFAR GACVAIIEVD NEQPTTRAQK LFAMWRITYK DTVQLRRKLE DATA SEQUENCE FFTYSRFDME FTFVVTANFT NANNGHALNQ VYQIMYIPPG APTPKSWDDY DATA SEQUENCE TWQTSSNPSI FYTYGAAPAR ISVPYVGLAN AYSHFYDGFA KVPLKTDAND DATA SEQUENCE QIGDSLYSAM TVDDFGVLAV RVVNDHNPTK VTSKVRIYMK PKHVRVWCPR DATA SEQUENCE PPRAVPYYGP GVDYRNNLDP LSEKGLTTY 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 24 Q HA 0.000 nan 4.340 nan 0.000 0.214 24 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 24 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 24 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 25 D N -0.462 119.937 120.400 -0.001 0.000 2.582 25 D HA 0.047 4.687 4.640 0.000 0.000 0.246 25 D C 0.004 176.302 176.300 -0.003 0.000 1.334 25 D CA -0.169 53.829 54.000 -0.003 0.000 0.805 25 D CB 0.306 41.104 40.800 -0.004 0.000 1.087 25 D HN 0.348 nan 8.370 nan 0.000 0.499 26 S N -0.044 115.655 115.700 -0.002 0.000 2.592 26 S HA 0.459 4.929 4.470 0.000 0.000 0.271 26 S C 0.515 175.115 174.600 -0.000 0.000 1.326 26 S CA -0.798 57.401 58.200 -0.002 0.000 1.024 26 S CB 1.212 64.411 63.200 -0.002 0.000 0.921 26 S HN 0.204 nan 8.310 nan 0.000 0.527 27 L N 1.593 122.815 121.223 -0.002 0.000 2.472 27 L HA 0.363 4.703 4.340 0.000 0.000 0.260 27 L C -1.946 174.928 176.870 0.006 0.000 1.209 27 L CA -2.113 52.727 54.840 0.000 0.000 0.817 27 L CB -0.219 41.839 42.059 -0.003 0.000 1.106 27 L HN 0.504 nan 8.230 nan 0.000 0.479 28 P HA 0.037 nan 4.420 nan 0.000 0.268 28 P C -1.200 176.115 177.300 0.026 0.000 1.204 28 P CA -0.290 62.821 63.100 0.019 0.000 0.768 28 P CB 0.250 31.960 31.700 0.018 0.000 0.842 29 D N 1.286 121.713 120.400 0.045 0.000 2.472 29 D HA 0.037 4.677 4.640 0.000 0.000 0.237 29 D C 0.323 176.672 176.300 0.082 0.000 1.141 29 D CA 0.719 54.761 54.000 0.070 0.000 0.875 29 D CB -0.063 40.833 40.800 0.160 0.000 1.192 29 D HN 0.204 nan 8.370 nan 0.000 0.450 30 T N 3.600 118.198 114.554 0.074 0.000 2.814 30 T HA 0.121 4.471 4.350 0.000 0.000 0.297 30 T C 0.526 175.326 174.700 0.167 0.000 0.956 30 T CA -0.582 61.567 62.100 0.081 0.000 1.123 30 T CB 0.603 69.496 68.868 0.041 0.000 0.902 30 T HN -0.017 nan 8.240 nan 0.000 0.528 31 K N 2.284 122.746 120.400 0.103 0.000 2.205 31 K HA 0.479 4.799 4.320 0.000 0.000 0.279 31 K C 0.162 176.800 176.600 0.065 0.000 1.027 31 K CA -0.567 55.766 56.287 0.077 0.000 0.932 31 K CB 1.084 33.598 32.500 0.022 0.000 1.032 31 K HN 0.707 nan 8.250 nan 0.000 0.466 32 A N 2.083 124.935 122.820 0.054 0.000 2.515 32 A HA 0.122 4.442 4.320 0.000 0.000 0.263 32 A C 0.266 177.862 177.584 0.020 0.000 1.096 32 A CA 0.252 52.316 52.037 0.045 0.000 0.769 32 A CB -0.062 18.960 19.000 0.036 0.000 1.040 32 A HN 0.494 nan 8.150 nan 0.000 0.505 33 S N 2.064 117.778 115.700 0.023 0.000 2.502 33 S HA 0.705 5.175 4.470 0.000 0.000 0.304 33 S C 0.492 175.101 174.600 0.015 0.000 1.097 33 S CA 0.054 58.263 58.200 0.015 0.000 1.045 33 S CB 1.027 64.236 63.200 0.016 0.000 1.019 33 S HN 1.228 nan 8.310 nan 0.000 0.481 34 G N 3.355 112.163 108.800 0.013 0.000 2.583 34 G HA2 0.653 4.613 3.960 0.000 0.000 0.280 34 G HA3 0.653 4.613 3.960 0.000 0.000 0.280 34 G C -2.768 172.142 174.900 0.016 0.000 1.376 34 G CA -1.395 43.714 45.100 0.014 0.000 1.043 34 G HN 0.583 nan 8.290 nan 0.000 0.538 35 P HA 0.453 nan 4.420 nan 0.000 0.272 35 P C -0.753 176.567 177.300 0.033 0.000 1.223 35 P CA -0.074 63.041 63.100 0.026 0.000 0.784 35 P CB 1.298 33.016 31.700 0.030 0.000 0.923 36 A N 1.271 124.114 122.820 0.038 0.000 2.414 36 A HA 0.543 4.863 4.320 0.000 0.000 0.306 36 A C -1.287 176.347 177.584 0.082 0.000 1.054 36 A CA -0.421 51.645 52.037 0.050 0.000 0.724 36 A CB 0.849 19.864 19.000 0.025 0.000 1.267 36 A HN 0.735 nan 8.150 nan 0.000 0.418 37 H N 1.026 120.097 119.070 0.002 0.000 2.488 37 H HA 0.541 5.097 4.556 0.000 0.000 0.237 37 H C -0.328 175.001 175.328 0.001 0.000 1.395 37 H CA 0.544 56.593 56.048 0.001 0.000 1.491 37 H CB 0.527 30.289 29.762 0.001 0.000 1.567 37 H HN 0.886 nan 8.280 nan 0.000 0.508 38 S N 1.717 117.465 115.700 0.081 0.000 2.651 38 S HA 0.320 4.790 4.470 0.000 0.000 0.279 38 S C 0.332 174.952 174.600 0.032 0.000 1.148 38 S CA -1.030 57.214 58.200 0.073 0.000 0.837 38 S CB 2.064 65.294 63.200 0.050 0.000 1.138 38 S HN 0.512 nan 8.310 nan 0.000 0.478 39 K N 0.305 120.725 120.400 0.033 0.000 2.487 39 K HA 0.138 4.458 4.320 0.000 0.000 0.192 39 K C -0.226 176.379 176.600 0.010 0.000 1.027 39 K CA 0.417 56.715 56.287 0.018 0.000 1.054 39 K CB -0.016 32.496 32.500 0.021 0.000 0.824 39 K HN 0.597 nan 8.250 nan 0.000 0.510 40 E N 1.435 121.642 120.200 0.011 0.000 2.223 40 E HA 0.086 4.436 4.350 0.000 0.000 0.282 40 E C -0.686 175.914 176.600 0.001 0.000 1.046 40 E CA -0.190 56.214 56.400 0.007 0.000 0.857 40 E CB 1.459 31.164 29.700 0.009 0.000 1.055 40 E HN -0.154 nan 8.360 nan 0.000 0.409 41 V N 5.558 125.472 119.914 -0.001 0.000 2.326 41 V HA 0.101 4.221 4.120 0.000 0.000 0.254 41 V C -1.705 174.387 176.094 -0.003 0.000 1.022 41 V CA -1.088 61.209 62.300 -0.005 0.000 1.074 41 V CB 0.414 32.233 31.823 -0.007 0.000 1.305 41 V HN 0.583 nan 8.190 nan 0.000 0.506 42 P HA -0.148 nan 4.420 nan 0.000 0.219 42 P C 1.677 178.977 177.300 -0.000 0.000 1.146 42 P CA 1.550 64.650 63.100 0.001 0.000 0.808 42 P CB 0.357 32.058 31.700 0.002 0.000 0.779 43 A N -0.670 122.149 122.820 -0.002 0.000 2.019 43 A HA -0.062 4.258 4.320 0.000 0.000 0.219 43 A C 1.336 178.918 177.584 -0.003 0.000 1.164 43 A CA 0.827 52.862 52.037 -0.003 0.000 0.644 43 A CB -1.003 17.994 19.000 -0.005 0.000 0.805 43 A HN 0.172 nan 8.150 nan 0.000 0.449 44 L N -0.682 120.538 121.223 -0.004 0.000 2.334 44 L HA 0.542 4.882 4.340 0.000 0.000 0.277 44 L C 0.382 177.251 176.870 -0.001 0.000 1.075 44 L CA -0.261 54.577 54.840 -0.003 0.000 0.804 44 L CB 1.706 43.763 42.059 -0.004 0.000 1.174 44 L HN 0.275 nan 8.230 nan 0.000 0.438 45 T N 1.238 115.791 114.554 -0.001 0.000 2.653 45 T HA 0.700 5.050 4.350 0.000 0.000 0.306 45 T C -1.984 172.716 174.700 0.001 0.000 1.426 45 T CA -0.122 61.978 62.100 0.001 0.000 1.008 45 T CB 1.684 70.553 68.868 0.002 0.000 1.692 45 T HN 0.618 nan 8.240 nan 0.000 0.483 46 A N 1.836 124.657 122.820 0.002 0.000 2.745 46 A HA 0.556 4.876 4.320 0.000 0.000 0.301 46 A C 1.099 178.684 177.584 0.002 0.000 1.188 46 A CA 0.021 52.059 52.037 0.001 0.000 0.746 46 A CB 0.174 19.175 19.000 0.002 0.000 1.207 46 A HN 1.493 nan 8.150 nan 0.000 0.432 47 V N 0.150 120.065 119.914 0.002 0.000 3.186 47 V HA -0.161 3.959 4.120 0.000 0.000 0.270 47 V C 1.464 177.560 176.094 0.003 0.000 1.149 47 V CA 2.320 64.621 62.300 0.002 0.000 1.160 47 V CB -0.960 30.863 31.823 0.001 0.000 0.758 47 V HN 0.718 nan 8.190 nan 0.000 0.516 48 E N 2.016 122.218 120.200 0.002 0.000 2.160 48 E HA -0.157 4.193 4.350 0.000 0.000 0.195 48 E C 2.405 179.008 176.600 0.005 0.000 0.991 48 E CA 1.943 58.345 56.400 0.003 0.000 0.810 48 E CB -0.749 28.952 29.700 0.002 0.000 0.742 48 E HN 0.946 nan 8.360 nan 0.000 0.466 49 T N -3.210 111.348 114.554 0.005 0.000 2.897 49 T HA -0.084 4.266 4.350 0.000 0.000 0.271 49 T C 1.815 176.520 174.700 0.009 0.000 1.084 49 T CA 1.137 63.241 62.100 0.007 0.000 1.123 49 T CB -0.274 68.598 68.868 0.007 0.000 0.865 49 T HN 0.352 nan 8.240 nan 0.000 0.496 50 G N 0.944 109.749 108.800 0.008 0.000 2.232 50 G HA2 0.021 3.981 3.960 0.000 0.000 0.226 50 G HA3 0.021 3.981 3.960 0.000 0.000 0.226 50 G C 0.262 175.169 174.900 0.012 0.000 0.996 50 G CA -0.097 45.010 45.100 0.010 0.000 0.626 50 G HN 1.231 nan 8.290 nan 0.000 0.509 51 A N 0.133 122.960 122.820 0.011 0.000 2.293 51 A HA 0.786 5.106 4.320 0.000 0.000 0.302 51 A C 0.376 177.965 177.584 0.009 0.000 1.119 51 A CA 0.724 52.767 52.037 0.011 0.000 0.823 51 A CB 0.801 19.807 19.000 0.011 0.000 1.097 51 A HN 0.661 nan 8.150 nan 0.000 0.491 52 T N 2.105 116.665 114.554 0.010 0.000 2.799 52 T HA 0.208 4.558 4.350 0.000 0.000 0.286 52 T C 0.269 174.973 174.700 0.007 0.000 0.973 52 T CA -0.346 61.759 62.100 0.008 0.000 1.035 52 T CB 0.352 69.226 68.868 0.009 0.000 0.932 52 T HN 0.623 nan 8.240 nan 0.000 0.469 53 N N 4.529 123.232 118.700 0.006 0.000 2.434 53 N HA 0.089 4.829 4.740 0.000 0.000 0.268 53 N C -1.963 173.551 175.510 0.006 0.000 1.256 53 N CA -1.627 51.426 53.050 0.005 0.000 0.914 53 N CB 0.661 39.150 38.487 0.004 0.000 1.088 53 N HN 0.279 nan 8.380 nan 0.000 0.478 54 P HA 0.090 nan 4.420 nan 0.000 0.238 54 P C -0.438 176.866 177.300 0.006 0.000 1.714 54 P CA 0.214 63.319 63.100 0.007 0.000 0.908 54 P CB -0.254 31.451 31.700 0.007 0.000 1.893 55 L N 0.295 121.522 121.223 0.006 0.000 2.334 55 L HA 0.639 4.979 4.340 0.000 0.000 0.277 55 L C 0.712 177.586 176.870 0.006 0.000 1.075 55 L CA -0.907 53.936 54.840 0.006 0.000 0.804 55 L CB 1.354 43.416 42.059 0.005 0.000 1.174 55 L HN 0.061 nan 8.230 nan 0.000 0.438 56 A N 3.480 126.305 122.820 0.007 0.000 2.337 56 A HA 0.676 4.996 4.320 0.000 0.000 0.331 56 A C -1.845 175.744 177.584 0.009 0.000 1.137 56 A CA -1.565 50.477 52.037 0.008 0.000 0.807 56 A CB 0.957 19.963 19.000 0.011 0.000 1.250 56 A HN 0.563 nan 8.150 nan 0.000 0.468 57 P HA -0.229 nan 4.420 nan 0.000 0.217 57 P C 1.511 178.817 177.300 0.010 0.000 1.151 57 P CA 2.308 65.413 63.100 0.009 0.000 0.849 57 P CB -0.154 31.551 31.700 0.009 0.000 0.787 58 S N -1.222 114.485 115.700 0.013 0.000 2.493 58 S HA -0.159 4.311 4.470 0.000 0.000 0.243 58 S C 1.484 176.090 174.600 0.010 0.000 0.991 58 S CA 1.242 59.450 58.200 0.014 0.000 0.957 58 S CB -1.010 62.200 63.200 0.016 0.000 0.756 58 S HN 0.135 nan 8.310 nan 0.000 0.521 59 D N 1.605 122.010 120.400 0.008 0.000 2.289 59 D HA 0.025 4.665 4.640 0.000 0.000 0.207 59 D C 1.857 178.160 176.300 0.004 0.000 0.966 59 D CA 1.679 55.682 54.000 0.006 0.000 0.868 59 D CB 0.041 40.844 40.800 0.005 0.000 0.943 59 D HN 0.780 nan 8.370 nan 0.000 0.514 60 T N -2.714 111.843 114.554 0.004 0.000 2.986 60 T HA 0.259 4.609 4.350 0.000 0.000 0.264 60 T C 0.521 175.223 174.700 0.003 0.000 0.964 60 T CA -0.257 61.845 62.100 0.002 0.000 0.895 60 T CB 0.211 69.080 68.868 0.002 0.000 1.163 60 T HN -0.036 nan 8.240 nan 0.000 0.517 61 V N -1.249 118.669 119.914 0.006 0.000 3.078 61 V HA 0.601 4.721 4.120 0.000 0.000 0.311 61 V C -1.128 174.972 176.094 0.009 0.000 1.138 61 V CA -1.379 60.925 62.300 0.007 0.000 1.007 61 V CB 2.016 33.843 31.823 0.006 0.000 1.045 61 V HN 0.189 nan 8.190 nan 0.000 0.432 62 Q N 2.227 122.033 119.800 0.010 0.000 2.286 62 Q HA 0.449 4.789 4.340 0.000 0.000 0.267 62 Q C 0.123 176.131 176.000 0.014 0.000 1.028 62 Q CA 0.211 56.022 55.803 0.012 0.000 0.901 62 Q CB 1.088 29.834 28.738 0.012 0.000 1.183 62 Q HN 1.023 nan 8.270 nan 0.000 0.392 63 T N 0.045 114.609 114.554 0.018 0.000 2.912 63 T HA 0.642 4.992 4.350 0.000 0.000 0.288 63 T C -0.094 174.624 174.700 0.031 0.000 1.030 63 T CA -1.162 60.951 62.100 0.022 0.000 1.020 63 T CB 1.637 70.520 68.868 0.025 0.000 1.056 63 T HN 0.662 nan 8.240 nan 0.000 0.480 64 R N 0.316 120.836 120.500 0.034 0.000 2.541 64 R HA 0.509 4.850 4.340 0.000 0.000 0.254 64 R C -0.419 175.937 176.300 0.095 0.000 1.130 64 R CA -0.830 55.301 56.100 0.051 0.000 1.152 64 R CB 0.105 30.423 30.300 0.031 0.000 1.222 64 R HN 0.743 nan 8.270 nan 0.000 0.579 65 H N 0.187 119.257 119.070 -0.000 0.000 2.668 65 H HA 0.331 4.887 4.556 0.000 0.000 0.303 65 H C -1.279 174.049 175.328 -0.001 0.000 1.074 65 H CA -0.608 55.440 56.048 -0.000 0.000 1.406 65 H CB 0.794 30.556 29.762 -0.000 0.000 1.442 65 H HN 0.340 nan 8.280 nan 0.000 0.482 66 V N 6.604 126.387 119.914 -0.218 0.000 2.459 66 V HA 0.184 4.304 4.120 0.000 0.000 0.295 66 V C -0.233 175.619 176.094 -0.404 0.000 1.029 66 V CA -0.996 61.127 62.300 -0.294 0.000 0.874 66 V CB 1.819 33.577 31.823 -0.107 0.000 0.985 66 V HN 0.597 nan 8.190 nan 0.000 0.438 67 V N 4.651 124.333 119.914 -0.387 0.000 2.356 67 V HA 0.200 4.320 4.120 0.000 0.000 0.258 67 V C 0.295 176.333 176.094 -0.094 0.000 1.065 67 V CA -0.295 61.885 62.300 -0.201 0.000 0.935 67 V CB 1.085 32.822 31.823 -0.144 0.000 1.061 67 V HN 0.935 nan 8.190 nan 0.000 0.484 68 Q N 4.806 124.577 119.800 -0.049 0.000 2.296 68 Q HA 0.213 4.553 4.340 0.000 0.000 0.263 68 Q C 0.882 176.871 176.000 -0.019 0.000 1.026 68 Q CA 0.612 56.397 55.803 -0.029 0.000 0.912 68 Q CB 0.591 29.322 28.738 -0.013 0.000 1.198 68 Q HN 0.579 nan 8.270 nan 0.000 0.407 69 R N 2.715 123.203 120.500 -0.021 0.000 2.308 69 R HA 0.225 4.565 4.340 0.000 0.000 0.202 69 R C 0.086 176.379 176.300 -0.013 0.000 0.898 69 R CA -0.194 55.897 56.100 -0.015 0.000 1.046 69 R CB 0.518 30.808 30.300 -0.017 0.000 1.026 69 R HN 0.440 nan 8.270 nan 0.000 0.512 70 R N 0.977 121.469 120.500 -0.013 0.000 2.734 70 R HA 0.075 4.415 4.340 0.000 0.000 0.266 70 R C 0.003 176.297 176.300 -0.010 0.000 1.044 70 R CA 0.547 56.640 56.100 -0.012 0.000 1.128 70 R CB 0.771 31.064 30.300 -0.012 0.000 1.010 70 R HN -0.069 nan 8.270 nan 0.000 0.461 71 S N 0.370 116.063 115.700 -0.010 0.000 2.546 71 S HA 0.322 4.792 4.470 0.000 0.000 0.274 71 S C -0.091 174.502 174.600 -0.011 0.000 1.121 71 S CA -0.954 57.240 58.200 -0.010 0.000 0.887 71 S CB 1.572 64.766 63.200 -0.009 0.000 1.094 71 S HN 0.638 nan 8.310 nan 0.000 0.474 72 R N 1.839 122.331 120.500 -0.012 0.000 2.423 72 R HA 0.105 4.445 4.340 0.000 0.000 0.248 72 R C 1.797 178.088 176.300 -0.014 0.000 1.019 72 R CA 0.557 56.648 56.100 -0.015 0.000 1.119 72 R CB -0.275 30.014 30.300 -0.018 0.000 1.176 72 R HN 0.803 nan 8.270 nan 0.000 0.526 73 S N 0.747 116.441 115.700 -0.011 0.000 2.380 73 S HA -0.272 4.198 4.470 0.000 0.000 0.229 73 S C 1.777 176.373 174.600 -0.007 0.000 1.043 73 S CA 1.344 59.539 58.200 -0.009 0.000 1.038 73 S CB -0.098 63.097 63.200 -0.008 0.000 0.872 73 S HN 0.438 nan 8.310 nan 0.000 0.456 74 E N 1.149 121.344 120.200 -0.008 0.000 2.427 74 E HA -0.011 4.339 4.350 0.000 0.000 0.196 74 E C 1.265 177.870 176.600 0.008 0.000 1.028 74 E CA 0.788 57.185 56.400 -0.004 0.000 0.864 74 E CB 0.017 29.712 29.700 -0.009 0.000 0.813 74 E HN 0.808 nan 8.360 nan 0.000 0.514 75 S N -0.329 115.369 115.700 -0.002 0.000 2.577 75 S HA 0.006 4.477 4.470 0.000 0.000 0.219 75 S C 0.749 175.331 174.600 -0.030 0.000 0.962 75 S CA -0.100 58.093 58.200 -0.013 0.000 0.921 75 S CB -0.153 63.019 63.200 -0.048 0.000 0.789 75 S HN 0.185 nan 8.310 nan 0.000 0.497 76 T N 0.761 115.309 114.554 -0.010 0.000 2.940 76 T HA 0.233 4.583 4.350 0.000 0.000 0.309 76 T C 1.470 176.179 174.700 0.015 0.000 1.056 76 T CA -0.687 61.407 62.100 -0.011 0.000 1.137 76 T CB 0.108 68.974 68.868 -0.003 0.000 0.976 76 T HN 0.004 nan 8.240 nan 0.000 0.547 77 I N 1.148 121.721 120.570 0.004 0.000 2.145 77 I HA -0.181 3.989 4.170 0.000 0.000 0.244 77 I C 2.518 178.765 176.117 0.217 0.000 1.075 77 I CA 1.787 63.138 61.300 0.085 0.000 1.332 77 I CB -1.592 36.405 38.000 -0.005 0.000 1.033 77 I HN 0.844 nan 8.210 nan 0.000 0.410 78 E N 1.145 121.414 120.200 0.115 0.000 2.023 78 E HA -0.181 4.169 4.350 0.000 0.000 0.196 78 E C 2.365 179.017 176.600 0.086 0.000 1.003 78 E CA 2.081 58.542 56.400 0.100 0.000 0.809 78 E CB -0.161 29.564 29.700 0.041 0.000 0.755 78 E HN 0.311 nan 8.360 nan 0.000 0.449 79 S N -0.507 115.224 115.700 0.051 0.000 2.399 79 S HA -0.124 4.346 4.470 0.000 0.000 0.231 79 S C 1.571 176.174 174.600 0.005 0.000 1.022 79 S CA 0.955 59.166 58.200 0.019 0.000 0.983 79 S CB -0.453 62.753 63.200 0.011 0.000 0.803 79 S HN 0.386 nan 8.310 nan 0.000 0.480 80 F N 1.000 120.854 119.950 -0.160 0.000 2.186 80 F HA 0.026 4.553 4.527 0.000 0.000 0.299 80 F C 1.237 176.796 175.800 -0.401 0.000 1.090 80 F CA 1.135 58.939 58.000 -0.327 0.000 1.307 80 F CB -0.144 38.566 39.000 -0.484 0.000 1.019 80 F HN 0.149 nan 8.300 nan 0.000 0.489 81 F N -0.002 119.912 119.950 -0.060 0.000 2.749 81 F HA 0.374 4.901 4.527 0.000 0.000 0.300 81 F C 1.685 177.365 175.800 -0.201 0.000 1.103 81 F CA 0.249 58.137 58.000 -0.186 0.000 1.342 81 F CB -0.876 38.048 39.000 -0.126 0.000 1.098 81 F HN -0.071 nan 8.300 nan 0.000 0.586 82 A N 1.252 124.067 122.820 -0.009 0.000 3.046 82 A HA 0.388 4.708 4.320 0.000 0.000 0.259 82 A C 0.238 177.769 177.584 -0.088 0.000 1.843 82 A CA 0.348 52.352 52.037 -0.056 0.000 1.451 82 A CB -0.930 18.043 19.000 -0.046 0.000 1.025 82 A HN 0.220 nan 8.150 nan 0.000 0.625 83 R N -0.142 120.298 120.500 -0.100 0.000 2.536 83 R HA 0.448 4.788 4.340 0.000 0.000 0.269 83 R C -0.090 176.150 176.300 -0.099 0.000 1.113 83 R CA 0.290 56.326 56.100 -0.106 0.000 0.948 83 R CB 1.177 31.397 30.300 -0.133 0.000 1.237 83 R HN 0.433 nan 8.270 nan 0.000 0.441 84 G N 2.472 111.221 108.800 -0.086 0.000 2.439 84 G HA2 0.464 4.424 3.960 0.000 0.000 0.298 84 G HA3 0.464 4.424 3.960 0.000 0.000 0.298 84 G C -0.416 174.512 174.900 0.046 0.000 1.044 84 G CA 0.123 45.193 45.100 -0.051 0.000 1.168 84 G HN 0.652 nan 8.290 nan 0.000 0.433 85 A N 2.567 125.384 122.820 -0.006 0.000 2.309 85 A HA 0.443 4.763 4.320 0.000 0.000 0.298 85 A C 0.600 178.126 177.584 -0.097 0.000 1.165 85 A CA -0.521 51.513 52.037 -0.005 0.000 0.821 85 A CB 0.682 19.642 19.000 -0.067 0.000 1.102 85 A HN 0.942 nan 8.150 nan 0.000 0.500 86 C N 4.118 123.312 119.300 -0.178 0.000 2.667 86 C HA 0.326 4.786 4.460 0.000 0.000 0.392 86 C C 1.602 176.379 174.990 -0.355 0.000 1.332 86 C CA 0.315 58.982 59.018 -0.585 0.000 1.594 86 C CB -1.792 25.668 27.740 -0.467 0.000 2.345 86 C HN 0.988 nan 8.230 nan 0.000 0.594 87 V N 3.789 123.480 119.914 -0.373 0.000 3.565 87 V HA 0.560 4.680 4.120 0.000 0.000 0.260 87 V C 0.757 176.724 176.094 -0.211 0.000 1.231 87 V CA 0.890 63.081 62.300 -0.182 0.000 1.100 87 V CB -0.836 30.960 31.823 -0.045 0.000 0.807 87 V HN 1.174 nan 8.190 nan 0.000 0.454 88 A N 0.042 122.596 122.820 -0.444 0.000 2.594 88 A HA 0.800 5.121 4.320 0.000 0.000 0.296 88 A C -1.238 176.060 177.584 -0.477 0.000 1.061 88 A CA -0.529 51.182 52.037 -0.545 0.000 0.689 88 A CB 1.319 19.558 19.000 -1.269 0.000 1.280 88 A HN 0.267 nan 8.150 nan 0.000 0.406 89 I N 2.660 123.030 120.570 -0.334 0.000 2.437 89 I HA 0.322 4.492 4.170 0.000 0.000 0.279 89 I C -0.866 175.147 176.117 -0.173 0.000 1.028 89 I CA -0.138 61.030 61.300 -0.220 0.000 1.142 89 I CB 1.044 38.966 38.000 -0.129 0.000 1.266 89 I HN 0.467 nan 8.210 nan 0.000 0.461 90 I N 5.568 126.040 120.570 -0.164 0.000 2.315 90 I HA 0.223 4.393 4.170 0.000 0.000 0.291 90 I C 0.413 176.519 176.117 -0.018 0.000 1.006 90 I CA -0.268 60.989 61.300 -0.071 0.000 1.265 90 I CB 1.159 39.137 38.000 -0.037 0.000 1.387 90 I HN 0.604 nan 8.210 nan 0.000 0.475 91 E N 6.581 126.782 120.200 0.002 0.000 2.174 91 E HA 0.507 4.857 4.350 0.000 0.000 0.282 91 E C -1.579 175.042 176.600 0.035 0.000 0.992 91 E CA -0.533 55.877 56.400 0.015 0.000 0.803 91 E CB 2.025 31.729 29.700 0.006 0.000 1.090 91 E HN 0.412 nan 8.360 nan 0.000 0.396 92 V N 4.611 124.560 119.914 0.057 0.000 2.760 92 V HA 0.344 4.464 4.120 0.000 0.000 0.309 92 V C -1.548 174.575 176.094 0.048 0.000 1.077 92 V CA -0.724 61.617 62.300 0.069 0.000 0.910 92 V CB 2.103 34.006 31.823 0.134 0.000 1.008 92 V HN 0.766 nan 8.190 nan 0.000 0.424 93 D N 4.223 124.625 120.400 0.002 0.000 2.217 93 D HA 0.361 5.001 4.640 0.000 0.000 0.248 93 D C -0.591 175.649 176.300 -0.101 0.000 1.008 93 D CA -0.097 53.881 54.000 -0.037 0.000 0.914 93 D CB 1.754 42.527 40.800 -0.045 0.000 1.182 93 D HN 0.664 nan 8.370 nan 0.000 0.451 94 N N 1.285 119.911 118.700 -0.122 0.000 2.524 94 N HA 0.184 4.924 4.740 0.000 0.000 0.261 94 N C -1.059 174.375 175.510 -0.128 0.000 0.998 94 N CA -0.270 52.665 53.050 -0.191 0.000 0.915 94 N CB 1.455 39.813 38.487 -0.215 0.000 1.187 94 N HN 0.534 nan 8.380 nan 0.000 0.507 95 E N 1.903 122.009 120.200 -0.156 0.000 2.435 95 E HA 0.124 4.474 4.350 0.000 0.000 0.272 95 E C -1.244 175.193 176.600 -0.271 0.000 1.031 95 E CA -0.885 55.441 56.400 -0.123 0.000 0.872 95 E CB 1.102 30.741 29.700 -0.102 0.000 1.588 95 E HN 0.245 nan 8.360 nan 0.000 0.460 96 Q N 1.085 120.627 119.800 -0.429 0.000 2.255 96 Q HA 0.140 4.481 4.340 0.000 0.000 0.280 96 Q C -1.969 173.797 176.000 -0.389 0.000 1.068 96 Q CA -1.544 53.771 55.803 -0.813 0.000 0.911 96 Q CB 0.301 28.684 28.738 -0.591 0.000 1.157 96 Q HN 0.215 nan 8.270 nan 0.000 0.380 97 P HA -0.057 nan 4.420 nan 0.000 0.258 97 P C -0.241 177.031 177.300 -0.046 0.000 1.214 97 P CA 0.277 63.331 63.100 -0.077 0.000 0.872 97 P CB 0.359 32.102 31.700 0.073 0.000 0.890 98 T N -0.516 114.016 114.554 -0.038 0.000 3.204 98 T HA 0.240 4.590 4.350 0.000 0.000 0.312 98 T C 0.885 175.596 174.700 0.018 0.000 1.254 98 T CA 0.309 62.400 62.100 -0.015 0.000 0.913 98 T CB 0.229 69.082 68.868 -0.024 0.000 2.143 98 T HN 0.164 nan 8.240 nan 0.000 0.569 99 T N 0.146 114.712 114.554 0.019 0.000 3.111 99 T HA 0.266 4.616 4.350 0.000 0.000 0.284 99 T C 0.456 175.174 174.700 0.029 0.000 0.983 99 T CA -0.768 61.351 62.100 0.031 0.000 0.900 99 T CB -0.268 68.617 68.868 0.028 0.000 1.132 99 T HN 0.680 nan 8.240 nan 0.000 0.531 100 R N 0.440 120.952 120.500 0.021 0.000 2.797 100 R HA 0.837 5.177 4.340 0.000 0.000 0.251 100 R C -0.132 176.179 176.300 0.018 0.000 1.107 100 R CA -0.632 55.478 56.100 0.017 0.000 1.084 100 R CB 0.388 30.693 30.300 0.009 0.000 1.205 100 R HN 0.062 nan 8.270 nan 0.000 0.515 101 A N 1.402 124.230 122.820 0.013 0.000 2.548 101 A HA 0.108 4.428 4.320 0.000 0.000 0.247 101 A C -0.307 177.275 177.584 -0.005 0.000 1.067 101 A CA 0.290 52.330 52.037 0.006 0.000 0.757 101 A CB -0.036 18.963 19.000 -0.002 0.000 0.996 101 A HN 0.681 nan 8.150 nan 0.000 0.504 102 Q N 0.870 120.664 119.800 -0.009 0.000 2.495 102 Q HA 0.386 4.726 4.340 0.000 0.000 0.287 102 Q C -0.764 175.207 176.000 -0.049 0.000 1.078 102 Q CA -0.803 54.988 55.803 -0.020 0.000 0.793 102 Q CB 2.225 30.958 28.738 -0.008 0.000 1.459 102 Q HN 0.690 nan 8.270 nan 0.000 0.422 103 K N 1.245 121.616 120.400 -0.049 0.000 2.994 103 K HA 0.232 4.552 4.320 0.000 0.000 0.231 103 K C 0.693 177.275 176.600 -0.030 0.000 1.174 103 K CA 0.043 56.292 56.287 -0.063 0.000 1.221 103 K CB 0.073 32.550 32.500 -0.040 0.000 1.166 103 K HN 0.383 nan 8.250 nan 0.000 0.453 104 L N 0.589 121.816 121.223 0.007 0.000 2.362 104 L HA -0.007 4.333 4.340 0.000 0.000 0.219 104 L C 0.487 177.497 176.870 0.233 0.000 1.134 104 L CA 0.744 55.600 54.840 0.027 0.000 0.807 104 L CB -0.311 41.742 42.059 -0.011 0.000 0.927 104 L HN 0.281 nan 8.230 nan 0.000 0.447 105 F N -1.963 118.070 119.950 0.138 0.000 2.645 105 F HA 0.813 5.340 4.527 0.000 0.000 0.310 105 F C -0.861 175.057 175.800 0.196 0.000 1.102 105 F CA -1.285 56.838 58.000 0.205 0.000 0.952 105 F CB 1.014 40.239 39.000 0.376 0.000 1.326 105 F HN -0.314 nan 8.300 nan 0.000 0.456 106 A N 2.898 125.856 122.820 0.231 0.000 2.515 106 A HA 0.894 5.214 4.320 0.000 0.000 0.296 106 A C -1.516 176.220 177.584 0.253 0.000 1.094 106 A CA -1.019 51.062 52.037 0.073 0.000 0.718 106 A CB 1.908 20.959 19.000 0.085 0.000 1.307 106 A HN 0.871 nan 8.150 nan 0.000 0.408 107 M N 0.885 120.594 119.600 0.180 0.000 2.326 107 M HA 0.414 4.894 4.480 0.000 0.000 0.306 107 M C -1.484 174.972 176.300 0.260 0.000 1.054 107 M CA 0.076 55.516 55.300 0.233 0.000 0.922 107 M CB 2.236 34.948 32.600 0.188 0.000 1.632 107 M HN 0.775 nan 8.290 nan 0.000 0.436 108 W N 4.352 125.702 121.300 0.082 0.000 2.600 108 W HA 0.485 5.145 4.660 0.000 0.000 0.325 108 W C -0.686 175.873 176.519 0.067 0.000 1.034 108 W CA -0.637 56.746 57.345 0.064 0.000 1.226 108 W CB 1.010 30.513 29.460 0.072 0.000 1.379 108 W HN 0.461 nan 8.180 nan 0.000 0.466 109 R N 6.527 126.722 120.500 -0.508 0.000 2.404 109 R HA 0.134 4.474 4.340 0.000 0.000 0.315 109 R C -0.123 175.441 176.300 -1.228 0.000 1.032 109 R CA -0.215 55.520 56.100 -0.608 0.000 0.992 109 R CB 0.081 30.146 30.300 -0.393 0.000 0.959 109 R HN 0.618 nan 8.270 nan 0.000 0.428 110 I N 2.416 122.464 120.570 -0.870 0.000 2.664 110 I HA -0.068 4.102 4.170 0.000 0.000 0.284 110 I C 1.068 176.870 176.117 -0.525 0.000 1.154 110 I CA 1.080 61.806 61.300 -0.957 0.000 1.402 110 I CB 0.288 38.162 38.000 -0.210 0.000 1.395 110 I HN 0.423 nan 8.210 nan 0.000 0.545 111 T N 4.984 119.233 114.554 -0.508 0.000 2.942 111 T HA 0.302 4.652 4.350 0.000 0.000 0.327 111 T C 0.165 174.884 174.700 0.032 0.000 1.360 111 T CA -0.611 61.361 62.100 -0.212 0.000 1.055 111 T CB 0.812 69.504 68.868 -0.292 0.000 1.261 111 T HN 0.431 nan 8.240 nan 0.000 0.485 112 Y N 1.900 122.195 120.300 -0.008 0.000 2.490 112 Y HA 0.518 5.068 4.550 0.000 0.000 0.281 112 Y C 1.418 177.286 175.900 -0.054 0.000 1.174 112 Y CA -0.048 58.037 58.100 -0.025 0.000 1.295 112 Y CB -0.261 38.142 38.460 -0.095 0.000 1.062 112 Y HN 0.448 nan 8.280 nan 0.000 0.522 113 K N 0.271 120.548 120.400 -0.206 0.000 2.374 113 K HA 0.031 4.351 4.320 0.000 0.000 0.196 113 K C 0.232 176.776 176.600 -0.093 0.000 1.023 113 K CA 0.241 56.409 56.287 -0.198 0.000 1.103 113 K CB 0.219 32.499 32.500 -0.366 0.000 0.848 113 K HN 0.252 nan 8.250 nan 0.000 0.528 114 D N 0.594 121.003 120.400 0.016 0.000 2.355 114 D HA -0.015 4.625 4.640 0.000 0.000 0.218 114 D C 0.205 176.521 176.300 0.027 0.000 1.004 114 D CA 0.805 54.832 54.000 0.045 0.000 0.880 114 D CB 0.508 41.397 40.800 0.148 0.000 0.911 114 D HN -0.049 nan 8.370 nan 0.000 0.528 115 T N -0.621 113.945 114.554 0.019 0.000 2.912 115 T HA 0.311 4.661 4.350 0.000 0.000 0.288 115 T C 1.510 176.224 174.700 0.024 0.000 1.030 115 T CA -0.708 61.402 62.100 0.017 0.000 1.020 115 T CB 2.606 71.473 68.868 -0.001 0.000 1.056 115 T HN -0.172 nan 8.240 nan 0.000 0.480 116 V N 1.075 121.031 119.914 0.070 0.000 2.795 116 V HA 0.042 4.162 4.120 0.000 0.000 0.243 116 V C 2.006 178.199 176.094 0.166 0.000 1.069 116 V CA 0.615 63.004 62.300 0.147 0.000 1.089 116 V CB -0.839 31.145 31.823 0.268 0.000 0.756 116 V HN 0.782 nan 8.190 nan 0.000 0.471 117 Q N 0.342 120.207 119.800 0.107 0.000 2.002 117 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 117 Q C 2.305 178.357 176.000 0.086 0.000 0.988 117 Q CA 2.391 58.249 55.803 0.092 0.000 0.843 117 Q CB -0.446 28.316 28.738 0.041 0.000 0.908 117 Q HN 0.600 nan 8.270 nan 0.000 0.420 118 L N 1.039 122.288 121.223 0.043 0.000 2.046 118 L HA -0.179 4.161 4.340 0.000 0.000 0.208 118 L C 2.419 179.310 176.870 0.036 0.000 1.077 118 L CA 1.711 56.566 54.840 0.026 0.000 0.747 118 L CB -0.505 41.533 42.059 -0.035 0.000 0.896 118 L HN 0.101 nan 8.230 nan 0.000 0.432 119 R N -0.445 120.088 120.500 0.054 0.000 2.113 119 R HA -0.264 4.076 4.340 0.000 0.000 0.244 119 R C 2.586 178.976 176.300 0.150 0.000 1.142 119 R CA 2.191 58.325 56.100 0.057 0.000 0.953 119 R CB -0.374 29.939 30.300 0.022 0.000 0.860 119 R HN 0.391 nan 8.270 nan 0.000 0.438 120 R N 0.460 121.132 120.500 0.287 0.000 2.096 120 R HA -0.116 4.224 4.340 0.000 0.000 0.235 120 R C 2.062 178.615 176.300 0.422 0.000 1.127 120 R CA 1.759 58.079 56.100 0.366 0.000 0.968 120 R CB 0.041 30.540 30.300 0.331 0.000 0.861 120 R HN 0.234 nan 8.270 nan 0.000 0.440 121 K N 0.243 120.896 120.400 0.422 0.000 2.026 121 K HA -0.121 4.199 4.320 0.000 0.000 0.208 121 K C 2.108 179.192 176.600 0.807 0.000 1.048 121 K CA 1.339 57.990 56.287 0.606 0.000 0.929 121 K CB -0.167 32.507 32.500 0.290 0.000 0.713 121 K HN 0.187 nan 8.250 nan 0.000 0.439 122 L N 1.168 122.715 121.223 0.541 0.000 2.131 122 L HA -0.180 4.160 4.340 0.000 0.000 0.210 122 L C 1.836 178.937 176.870 0.384 0.000 1.092 122 L CA 1.222 56.254 54.840 0.319 0.000 0.759 122 L CB -0.243 41.541 42.059 -0.459 0.000 0.903 122 L HN 0.224 nan 8.230 nan 0.000 0.435 123 E N -0.763 119.637 120.200 0.333 0.000 2.511 123 E HA -0.099 4.251 4.350 0.000 0.000 0.196 123 E C 1.587 178.383 176.600 0.327 0.000 1.066 123 E CA 0.127 56.792 56.400 0.441 0.000 0.871 123 E CB 0.082 30.041 29.700 0.431 0.000 0.863 123 E HN 0.387 nan 8.360 nan 0.000 0.520 124 F N -0.094 119.882 119.950 0.043 0.000 2.546 124 F HA -0.026 4.501 4.527 0.000 0.000 0.298 124 F C 0.328 175.738 175.800 -0.650 0.000 1.120 124 F CA 0.759 58.519 58.000 -0.401 0.000 1.456 124 F CB 0.185 38.712 39.000 -0.788 0.000 1.088 124 F HN -0.110 nan 8.300 nan 0.000 0.572 125 F N -1.926 118.333 119.950 0.515 0.000 2.563 125 F HA 0.304 4.832 4.527 0.000 0.000 0.316 125 F C 1.200 177.250 175.800 0.417 0.000 1.076 125 F CA -1.119 57.126 58.000 0.408 0.000 0.921 125 F CB 0.892 40.126 39.000 0.391 0.000 1.209 125 F HN -0.436 nan 8.300 nan 0.000 0.462 126 T N -0.400 114.388 114.554 0.389 0.000 2.770 126 T HA -0.047 4.304 4.350 0.000 0.000 0.263 126 T C -0.312 174.246 174.700 -0.236 0.000 1.039 126 T CA 1.435 63.589 62.100 0.089 0.000 1.142 126 T CB -0.220 68.491 68.868 -0.262 0.000 0.868 126 T HN 0.327 nan 8.240 nan 0.000 0.435 127 Y N 0.974 121.407 120.300 0.223 0.000 2.485 127 Y HA 0.607 5.157 4.550 0.000 0.000 0.345 127 Y C 0.160 176.163 175.900 0.171 0.000 0.998 127 Y CA -1.359 56.804 58.100 0.104 0.000 1.059 127 Y CB 1.846 40.395 38.460 0.149 0.000 1.234 127 Y HN 0.067 nan 8.280 nan 0.000 0.461 128 S N 1.875 117.742 115.700 0.278 0.000 2.588 128 S HA 0.810 5.280 4.470 0.000 0.000 0.275 128 S C -1.379 173.318 174.600 0.162 0.000 1.130 128 S CA -1.157 57.242 58.200 0.333 0.000 0.855 128 S CB 2.712 66.197 63.200 0.473 0.000 1.116 128 S HN 0.753 nan 8.310 nan 0.000 0.472 129 R N 0.867 121.411 120.500 0.074 0.000 2.515 129 R HA 0.692 5.032 4.340 0.000 0.000 0.291 129 R C -1.953 174.286 176.300 -0.103 0.000 1.046 129 R CA -0.678 55.204 56.100 -0.363 0.000 0.914 129 R CB 1.057 31.191 30.300 -0.277 0.000 1.191 129 R HN 0.818 nan 8.270 nan 0.000 0.435 130 F N -0.330 119.651 119.950 0.051 0.000 2.719 130 F HA 0.445 4.972 4.527 0.000 0.000 0.309 130 F C -1.355 174.589 175.800 0.241 0.000 1.138 130 F CA -1.397 56.680 58.000 0.129 0.000 0.943 130 F CB 0.784 39.824 39.000 0.067 0.000 1.304 130 F HN 0.188 nan 8.300 nan 0.000 0.445 131 D N 1.656 122.351 120.400 0.491 0.000 2.283 131 D HA 0.465 5.105 4.640 0.000 0.000 0.248 131 D C -0.875 175.649 176.300 0.372 0.000 1.072 131 D CA 0.041 54.286 54.000 0.408 0.000 0.929 131 D CB 1.811 42.852 40.800 0.402 0.000 1.182 131 D HN 0.643 nan 8.370 nan 0.000 0.433 132 M N 1.362 121.135 119.600 0.288 0.000 2.253 132 M HA 0.174 4.654 4.480 0.000 0.000 0.314 132 M C -0.894 175.444 176.300 0.063 0.000 1.019 132 M CA -0.427 54.954 55.300 0.136 0.000 0.932 132 M CB 1.686 34.386 32.600 0.168 0.000 1.606 132 M HN 0.156 nan 8.290 nan 0.000 0.430 133 E N 4.014 124.163 120.200 -0.085 0.000 2.146 133 E HA 0.313 4.663 4.350 0.000 0.000 0.282 133 E C -1.669 174.803 176.600 -0.213 0.000 0.989 133 E CA -0.278 56.090 56.400 -0.054 0.000 0.799 133 E CB 0.699 30.358 29.700 -0.069 0.000 1.088 133 E HN 0.648 nan 8.360 nan 0.000 0.397 134 F N 2.547 122.427 119.950 -0.117 0.000 2.385 134 F HA 0.262 4.789 4.527 0.000 0.000 0.360 134 F C 0.228 175.783 175.800 -0.409 0.000 1.122 134 F CA -0.332 57.485 58.000 -0.305 0.000 1.090 134 F CB 1.897 40.673 39.000 -0.373 0.000 1.150 134 F HN 0.177 nan 8.300 nan 0.000 0.472 135 T N 4.410 118.791 114.554 -0.288 0.000 2.807 135 T HA 0.522 4.872 4.350 0.000 0.000 0.279 135 T C -0.874 173.649 174.700 -0.295 0.000 0.993 135 T CA -0.498 61.483 62.100 -0.198 0.000 0.970 135 T CB 0.609 69.424 68.868 -0.088 0.000 0.950 135 T HN 0.124 nan 8.240 nan 0.000 0.441 136 F N 1.808 121.771 119.950 0.021 0.000 2.375 136 F HA 0.481 5.008 4.527 0.000 0.000 0.361 136 F C 0.042 175.726 175.800 -0.194 0.000 1.117 136 F CA -1.104 56.857 58.000 -0.064 0.000 1.037 136 F CB 1.037 39.946 39.000 -0.150 0.000 1.192 136 F HN 0.186 nan 8.300 nan 0.000 0.452 137 V N 4.946 124.891 119.914 0.052 0.000 2.364 137 V HA 0.385 4.505 4.120 0.000 0.000 0.272 137 V C -0.208 175.799 176.094 -0.144 0.000 1.036 137 V CA -0.644 61.607 62.300 -0.082 0.000 0.880 137 V CB 1.404 33.215 31.823 -0.020 0.000 0.991 137 V HN 0.474 nan 8.190 nan 0.000 0.460 138 V N 4.995 124.724 119.914 -0.308 0.000 2.384 138 V HA 0.598 4.718 4.120 0.000 0.000 0.287 138 V C 0.241 176.264 176.094 -0.117 0.000 1.020 138 V CA -0.423 61.698 62.300 -0.299 0.000 0.850 138 V CB 1.944 33.414 31.823 -0.588 0.000 0.987 138 V HN 0.987 nan 8.190 nan 0.000 0.436 139 T N 1.856 116.419 114.554 0.014 0.000 2.887 139 T HA 0.934 5.284 4.350 0.000 0.000 0.288 139 T C -0.408 174.437 174.700 0.243 0.000 1.021 139 T CA -0.583 61.616 62.100 0.166 0.000 1.000 139 T CB 2.240 71.149 68.868 0.068 0.000 1.034 139 T HN 1.078 nan 8.240 nan 0.000 0.467 140 A N 2.484 125.473 122.820 0.282 0.000 2.556 140 A HA 0.910 5.230 4.320 0.000 0.000 0.294 140 A C -0.979 176.553 177.584 -0.087 0.000 1.091 140 A CA -1.044 50.998 52.037 0.008 0.000 0.704 140 A CB 1.566 20.422 19.000 -0.240 0.000 1.300 140 A HN 1.169 nan 8.150 nan 0.000 0.406 141 N N -0.529 118.079 118.700 -0.153 0.000 2.708 141 N HA 0.533 5.273 4.740 0.000 0.000 0.257 141 N C -1.684 173.699 175.510 -0.212 0.000 1.373 141 N CA -0.517 52.426 53.050 -0.179 0.000 0.843 141 N CB 0.906 39.378 38.487 -0.025 0.000 1.503 141 N HN 0.286 nan 8.380 nan 0.000 0.504 142 F N 0.334 120.284 119.950 0.000 0.000 2.412 142 F HA 0.320 4.847 4.527 0.000 0.000 0.348 142 F C 2.056 177.860 175.800 0.006 0.000 1.102 142 F CA -0.194 57.808 58.000 0.003 0.000 1.196 142 F CB 1.374 40.382 39.000 0.014 0.000 1.144 142 F HN 0.504 nan 8.300 nan 0.000 0.541 143 T N 1.296 115.971 114.554 0.201 0.000 2.770 143 T HA -0.021 4.329 4.350 0.000 0.000 0.258 143 T C 0.652 175.408 174.700 0.093 0.000 1.039 143 T CA 0.830 62.996 62.100 0.110 0.000 1.143 143 T CB -0.114 68.797 68.868 0.072 0.000 0.866 143 T HN 0.358 nan 8.240 nan 0.000 0.428 144 N N 0.462 119.216 118.700 0.091 0.000 2.456 144 N HA 0.489 5.229 4.740 0.000 0.000 0.296 144 N C 1.069 176.592 175.510 0.022 0.000 1.102 144 N CA 0.088 53.166 53.050 0.046 0.000 0.924 144 N CB 1.550 40.053 38.487 0.028 0.000 1.186 144 N HN 0.156 nan 8.380 nan 0.000 0.492 145 A N 2.215 125.039 122.820 0.006 0.000 1.929 145 A HA -0.217 4.103 4.320 0.000 0.000 0.221 145 A C 0.534 178.088 177.584 -0.049 0.000 1.211 145 A CA 1.689 53.717 52.037 -0.014 0.000 0.657 145 A CB -0.493 18.502 19.000 -0.010 0.000 0.827 145 A HN 0.903 nan 8.150 nan 0.000 0.462 146 N N -2.825 115.843 118.700 -0.053 0.000 4.430 146 N HA 0.132 4.872 4.740 0.000 0.000 0.181 146 N C -1.944 173.520 175.510 -0.077 0.000 1.061 146 N CA -0.311 52.689 53.050 -0.083 0.000 1.089 146 N CB 0.433 38.876 38.487 -0.074 0.000 1.586 146 N HN 0.183 nan 8.380 nan 0.000 0.881 147 N N 1.934 120.579 118.700 -0.092 0.000 2.660 147 N HA 0.373 5.113 4.740 0.000 0.000 0.316 147 N C 0.341 175.759 175.510 -0.154 0.000 1.774 147 N CA 0.508 53.504 53.050 -0.090 0.000 0.946 147 N CB 1.274 39.733 38.487 -0.046 0.000 1.322 147 N HN 0.851 nan 8.380 nan 0.000 0.492 148 G N -0.029 108.606 108.800 -0.275 0.000 2.584 148 G HA2 -0.224 3.736 3.960 0.000 0.000 0.229 148 G HA3 -0.224 3.736 3.960 0.000 0.000 0.229 148 G C -0.876 173.597 174.900 -0.711 0.000 1.320 148 G CA -0.505 44.275 45.100 -0.533 0.000 0.891 148 G HN 0.372 nan 8.290 nan 0.000 0.573 149 H N -0.754 118.279 119.070 -0.061 0.000 3.471 149 H HA 0.875 5.431 4.556 0.000 0.000 0.318 149 H C 0.544 175.959 175.328 0.146 0.000 1.676 149 H CA 0.099 56.150 56.048 0.004 0.000 1.293 149 H CB 1.002 30.780 29.762 0.027 0.000 1.738 149 H HN 1.604 nan 8.280 nan 0.000 0.690 150 A N 0.720 123.782 122.820 0.402 0.000 2.475 150 A HA 0.594 4.914 4.320 0.000 0.000 0.301 150 A C -0.823 176.828 177.584 0.111 0.000 1.059 150 A CA -0.606 51.547 52.037 0.194 0.000 0.710 150 A CB 1.070 20.161 19.000 0.152 0.000 1.288 150 A HN 0.421 nan 8.150 nan 0.000 0.408 151 L N 0.927 122.172 121.223 0.037 0.000 2.439 151 L HA 0.282 4.622 4.340 0.000 0.000 0.259 151 L C 0.694 177.552 176.870 -0.021 0.000 1.129 151 L CA -0.863 53.987 54.840 0.017 0.000 0.803 151 L CB 0.587 42.647 42.059 0.002 0.000 1.161 151 L HN 0.851 nan 8.230 nan 0.000 0.462 152 N N 1.278 119.976 118.700 -0.003 0.000 2.359 152 N HA -0.054 4.686 4.740 0.000 0.000 0.261 152 N C -0.845 174.644 175.510 -0.035 0.000 1.267 152 N CA 0.490 53.541 53.050 0.001 0.000 0.864 152 N CB 0.378 38.897 38.487 0.053 0.000 1.063 152 N HN 0.413 nan 8.380 nan 0.000 0.474 153 Q N 1.119 120.878 119.800 -0.069 0.000 2.235 153 Q HA 0.413 4.753 4.340 0.000 0.000 0.250 153 Q C -0.769 175.178 176.000 -0.088 0.000 0.909 153 Q CA -0.799 54.902 55.803 -0.169 0.000 0.910 153 Q CB 1.640 30.133 28.738 -0.409 0.000 1.223 153 Q HN 0.299 nan 8.270 nan 0.000 0.432 154 V N 3.378 123.208 119.914 -0.140 0.000 2.394 154 V HA 0.260 4.380 4.120 0.000 0.000 0.282 154 V C -1.009 175.039 176.094 -0.076 0.000 1.031 154 V CA -0.572 61.733 62.300 0.009 0.000 0.881 154 V CB 0.255 32.120 31.823 0.071 0.000 0.982 154 V HN 0.590 nan 8.190 nan 0.000 0.451 155 Y N 2.942 123.333 120.300 0.152 0.000 2.342 155 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 155 Y C 0.348 176.253 175.900 0.008 0.000 1.067 155 Y CA -0.498 57.669 58.100 0.112 0.000 1.128 155 Y CB 1.281 39.850 38.460 0.181 0.000 1.200 155 Y HN 0.537 nan 8.280 nan 0.000 0.464 156 Q N 3.691 123.503 119.800 0.020 0.000 2.307 156 Q HA 0.570 4.910 4.340 0.000 0.000 0.262 156 Q C -1.455 174.505 176.000 -0.066 0.000 0.961 156 Q CA -0.516 55.136 55.803 -0.253 0.000 0.882 156 Q CB 0.891 29.407 28.738 -0.369 0.000 1.264 156 Q HN 0.745 nan 8.270 nan 0.000 0.446 157 I N 4.867 125.339 120.570 -0.162 0.000 2.371 157 I HA 0.298 4.468 4.170 0.000 0.000 0.282 157 I C -0.357 175.728 176.117 -0.054 0.000 1.031 157 I CA -0.364 60.881 61.300 -0.092 0.000 1.180 157 I CB 1.286 39.083 38.000 -0.338 0.000 1.336 157 I HN 0.558 nan 8.210 nan 0.000 0.467 158 M N 6.687 126.335 119.600 0.080 0.000 2.157 158 M HA 0.340 4.820 4.480 0.000 0.000 0.354 158 M C -1.170 175.172 176.300 0.070 0.000 1.170 158 M CA -0.653 54.669 55.300 0.036 0.000 1.060 158 M CB 1.181 33.763 32.600 -0.030 0.000 1.615 158 M HN 0.476 nan 8.290 nan 0.000 0.460 159 Y N 6.529 126.795 120.300 -0.058 0.000 2.359 159 Y HA 0.453 5.003 4.550 0.000 0.000 0.334 159 Y C -1.133 174.723 175.900 -0.073 0.000 1.058 159 Y CA -0.750 57.320 58.100 -0.051 0.000 1.244 159 Y CB 0.422 38.855 38.460 -0.044 0.000 1.187 159 Y HN 0.599 nan 8.280 nan 0.000 0.510 160 I N 9.870 130.171 120.570 -0.448 0.000 2.428 160 I HA 0.292 4.462 4.170 0.000 0.000 0.279 160 I C -2.409 173.280 176.117 -0.713 0.000 1.040 160 I CA -2.149 58.835 61.300 -0.527 0.000 1.171 160 I CB 1.133 38.951 38.000 -0.303 0.000 1.312 160 I HN 0.459 nan 8.210 nan 0.000 0.470 161 P HA 0.169 nan 4.420 nan 0.000 0.272 161 P C -2.476 174.662 177.300 -0.270 0.000 1.223 161 P CA -1.568 61.181 63.100 -0.584 0.000 0.784 161 P CB -0.413 31.034 31.700 -0.423 0.000 0.923 162 P HA 0.057 nan 4.420 nan 0.000 0.257 162 P C 0.962 178.195 177.300 -0.112 0.000 1.189 162 P CA 1.123 64.149 63.100 -0.124 0.000 0.780 162 P CB -0.373 31.263 31.700 -0.107 0.000 0.772 163 G N 2.300 111.034 108.800 -0.110 0.000 2.617 163 G HA2 -0.051 3.909 3.960 0.000 0.000 0.197 163 G HA3 -0.051 3.909 3.960 0.000 0.000 0.197 163 G C 0.317 175.160 174.900 -0.094 0.000 1.017 163 G CA -0.018 45.028 45.100 -0.090 0.000 0.713 163 G HN 0.791 nan 8.290 nan 0.000 0.481 164 A N 1.911 124.654 122.820 -0.128 0.000 2.445 164 A HA 0.616 4.936 4.320 0.000 0.000 0.242 164 A C -1.589 175.912 177.584 -0.137 0.000 1.075 164 A CA -0.255 51.700 52.037 -0.137 0.000 0.777 164 A CB -0.319 18.564 19.000 -0.194 0.000 1.013 164 A HN 0.268 nan 8.150 nan 0.000 0.493 165 P HA 0.163 nan 4.420 nan 0.000 0.263 165 P C 0.002 177.162 177.300 -0.232 0.000 1.195 165 P CA 0.260 63.280 63.100 -0.132 0.000 0.762 165 P CB 0.141 31.792 31.700 -0.082 0.000 0.799 166 T N 1.594 116.034 114.554 -0.189 0.000 2.845 166 T HA 0.434 4.784 4.350 0.000 0.000 0.288 166 T C -2.429 172.112 174.700 -0.265 0.000 0.980 166 T CA -2.364 59.607 62.100 -0.216 0.000 1.071 166 T CB 0.203 69.010 68.868 -0.101 0.000 0.941 166 T HN 0.153 nan 8.240 nan 0.000 0.487 167 P HA 0.201 nan 4.420 nan 0.000 0.265 167 P C 0.335 177.522 177.300 -0.188 0.000 1.193 167 P CA -0.436 62.368 63.100 -0.494 0.000 0.765 167 P CB 0.618 31.787 31.700 -0.884 0.000 0.823 168 K N -0.046 120.288 120.400 -0.110 0.000 2.334 168 K HA 0.159 4.479 4.320 0.000 0.000 0.195 168 K C 0.802 177.522 176.600 0.200 0.000 1.045 168 K CA 0.513 56.870 56.287 0.117 0.000 1.004 168 K CB 0.310 32.863 32.500 0.087 0.000 0.837 168 K HN 0.388 nan 8.250 nan 0.000 0.510 169 S N 0.438 116.113 115.700 -0.042 0.000 2.549 169 S HA 0.258 4.728 4.470 0.000 0.000 0.280 169 S C 0.339 174.875 174.600 -0.107 0.000 1.109 169 S CA -0.951 57.285 58.200 0.059 0.000 0.905 169 S CB 0.714 63.923 63.200 0.015 0.000 1.081 169 S HN 0.360 nan 8.310 nan 0.000 0.477 170 W N 2.873 124.199 121.300 0.042 0.000 2.421 170 W HA 0.062 4.722 4.660 0.000 0.000 0.270 170 W C -0.109 176.175 176.519 -0.390 0.000 1.233 170 W CA 1.346 58.622 57.345 -0.114 0.000 1.226 170 W CB -0.325 29.152 29.460 0.029 0.000 1.121 170 W HN 0.647 nan 8.180 nan 0.000 0.579 171 D N 1.707 121.377 120.400 -1.216 0.000 2.957 171 D HA 0.052 4.693 4.640 0.000 0.000 0.352 171 D C -0.347 175.720 176.300 -0.388 0.000 1.352 171 D CA -0.277 53.082 54.000 -1.067 0.000 0.831 171 D CB -0.250 39.500 40.800 -1.750 0.000 1.147 171 D HN 0.043 nan 8.370 nan 0.000 0.467 172 D N -1.256 119.103 120.400 -0.068 0.000 2.478 172 D HA -0.028 4.612 4.640 0.000 0.000 0.269 172 D C 1.718 178.031 176.300 0.023 0.000 1.232 172 D CA -0.570 53.421 54.000 -0.017 0.000 1.059 172 D CB -0.090 40.683 40.800 -0.045 0.000 1.104 172 D HN 0.180 nan 8.370 nan 0.000 0.566 173 Y N -1.496 118.789 120.300 -0.024 0.000 2.315 173 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 173 Y C 2.164 178.035 175.900 -0.048 0.000 1.154 173 Y CA 2.004 60.089 58.100 -0.025 0.000 1.229 173 Y CB -1.787 36.648 38.460 -0.042 0.000 0.980 173 Y HN 0.390 nan 8.280 nan 0.000 0.540 174 T N -3.239 110.697 114.554 -1.030 0.000 2.759 174 T HA -0.299 4.051 4.350 0.000 0.000 0.269 174 T C 1.327 175.734 174.700 -0.488 0.000 1.042 174 T CA 1.482 63.070 62.100 -0.853 0.000 1.140 174 T CB -1.230 67.046 68.868 -0.986 0.000 0.864 174 T HN 0.644 nan 8.240 nan 0.000 0.455 175 W N 2.163 123.303 121.300 -0.268 0.000 2.538 175 W HA 0.116 4.776 4.660 0.000 0.000 0.254 175 W C 2.577 179.069 176.519 -0.045 0.000 1.249 175 W CA 0.065 57.323 57.345 -0.145 0.000 1.253 175 W CB -0.458 28.911 29.460 -0.151 0.000 1.130 175 W HN 0.351 nan 8.180 nan 0.000 0.618 176 Q N -0.345 119.535 119.800 0.133 0.000 2.368 176 Q HA -0.181 4.159 4.340 0.000 0.000 0.210 176 Q C 1.430 177.498 176.000 0.112 0.000 0.982 176 Q CA 1.486 57.363 55.803 0.123 0.000 0.884 176 Q CB -0.510 28.289 28.738 0.100 0.000 0.933 176 Q HN 0.048 nan 8.270 nan 0.000 0.460 177 T N 0.076 114.669 114.554 0.065 0.000 3.669 177 T HA -0.231 4.119 4.350 0.000 0.000 0.371 177 T C 1.049 175.785 174.700 0.060 0.000 0.763 177 T CA 0.519 62.647 62.100 0.048 0.000 1.877 177 T CB -1.123 67.809 68.868 0.106 0.000 1.799 177 T HN 0.660 nan 8.240 nan 0.000 0.720 178 S N -1.074 114.654 115.700 0.047 0.000 2.419 178 S HA -0.046 4.425 4.470 0.000 0.000 0.233 178 S C 1.830 176.451 174.600 0.036 0.000 1.016 178 S CA 1.424 59.651 58.200 0.046 0.000 0.974 178 S CB 0.109 63.333 63.200 0.040 0.000 0.786 178 S HN 0.648 nan 8.310 nan 0.000 0.492 179 S N 0.672 116.383 115.700 0.020 0.000 2.631 179 S HA 0.309 4.779 4.470 0.000 0.000 0.246 179 S C -0.018 174.588 174.600 0.010 0.000 1.068 179 S CA -0.619 57.590 58.200 0.015 0.000 0.995 179 S CB -0.090 63.111 63.200 0.001 0.000 0.944 179 S HN 0.397 nan 8.310 nan 0.000 0.529 180 N N 3.486 122.178 118.700 -0.013 0.000 2.518 180 N HA 0.299 5.040 4.740 0.000 0.000 0.266 180 N C -2.918 172.621 175.510 0.048 0.000 1.196 180 N CA -1.273 51.763 53.050 -0.022 0.000 0.947 180 N CB 0.046 38.476 38.487 -0.096 0.000 1.098 180 N HN 0.130 nan 8.380 nan 0.000 0.450 181 P HA 0.186 nan 4.420 nan 0.000 0.276 181 P C -0.793 176.566 177.300 0.097 0.000 1.235 181 P CA -0.034 63.139 63.100 0.122 0.000 0.772 181 P CB 0.700 32.492 31.700 0.154 0.000 0.871 182 S N 2.851 118.597 115.700 0.076 0.000 2.536 182 S HA 0.546 5.016 4.470 0.000 0.000 0.287 182 S C -0.323 174.258 174.600 -0.032 0.000 1.101 182 S CA -0.596 57.602 58.200 -0.003 0.000 0.950 182 S CB 0.902 64.073 63.200 -0.048 0.000 1.056 182 S HN 0.231 nan 8.310 nan 0.000 0.481 183 I N 2.806 123.291 120.570 -0.141 0.000 2.336 183 I HA 0.353 4.523 4.170 0.000 0.000 0.292 183 I C -1.000 174.979 176.117 -0.229 0.000 0.991 183 I CA -0.431 60.810 61.300 -0.098 0.000 1.227 183 I CB 0.611 38.518 38.000 -0.155 0.000 1.366 183 I HN 0.563 nan 8.210 nan 0.000 0.466 184 F N 6.797 126.798 119.950 0.084 0.000 2.313 184 F HA 0.218 4.746 4.527 0.000 0.000 0.369 184 F C 0.100 175.974 175.800 0.124 0.000 1.109 184 F CA -0.602 57.459 58.000 0.100 0.000 1.132 184 F CB 0.441 39.481 39.000 0.066 0.000 1.291 184 F HN 0.324 nan 8.300 nan 0.000 0.496 185 Y N 2.984 123.383 120.300 0.165 0.000 2.350 185 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 185 Y C 0.246 176.300 175.900 0.256 0.000 1.006 185 Y CA -0.623 57.572 58.100 0.158 0.000 1.166 185 Y CB 0.689 39.184 38.460 0.058 0.000 1.168 185 Y HN 0.401 nan 8.280 nan 0.000 0.502 186 T N 7.531 121.718 114.554 -0.611 0.000 2.780 186 T HA 0.065 4.415 4.350 0.000 0.000 0.294 186 T C -0.885 173.408 174.700 -0.679 0.000 0.949 186 T CA -0.098 61.754 62.100 -0.414 0.000 1.074 186 T CB -0.217 68.523 68.868 -0.213 0.000 0.910 186 T HN 0.555 nan 8.240 nan 0.000 0.501 187 Y N 2.450 122.624 120.300 -0.211 0.000 2.717 187 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 187 Y C 1.452 177.347 175.900 -0.009 0.000 1.217 187 Y CA 1.715 59.843 58.100 0.047 0.000 1.506 187 Y CB 0.027 38.634 38.460 0.246 0.000 1.268 187 Y HN 0.939 nan 8.280 nan 0.000 0.561 188 G N 2.616 111.197 108.800 -0.366 0.000 2.234 188 G HA2 -0.226 3.734 3.960 0.000 0.000 0.235 188 G HA3 -0.226 3.734 3.960 0.000 0.000 0.235 188 G C 0.314 175.162 174.900 -0.087 0.000 0.997 188 G CA -0.040 44.939 45.100 -0.201 0.000 0.623 188 G HN 1.199 nan 8.290 nan 0.000 0.514 189 A N 0.621 123.386 122.820 -0.091 0.000 2.327 189 A HA 0.853 5.173 4.320 0.000 0.000 0.255 189 A C 1.163 178.816 177.584 0.115 0.000 1.099 189 A CA 1.035 53.061 52.037 -0.018 0.000 0.801 189 A CB 0.175 19.113 19.000 -0.103 0.000 1.062 189 A HN 2.149 nan 8.150 nan 0.000 0.496 190 A N 1.241 124.118 122.820 0.096 0.000 2.520 190 A HA 0.495 4.815 4.320 0.000 0.000 0.235 190 A C -2.037 175.645 177.584 0.162 0.000 1.065 190 A CA -0.850 51.241 52.037 0.089 0.000 0.764 190 A CB -0.920 18.113 19.000 0.055 0.000 1.002 190 A HN 0.650 nan 8.150 nan 0.000 0.502 191 P HA 0.185 nan 4.420 nan 0.000 0.261 191 P C -0.002 177.358 177.300 0.099 0.000 1.173 191 P CA 0.594 63.697 63.100 0.006 0.000 0.760 191 P CB 0.165 31.823 31.700 -0.070 0.000 0.783 192 A N 3.911 126.803 122.820 0.120 0.000 2.540 192 A HA 0.252 4.572 4.320 0.000 0.000 0.239 192 A C 0.547 178.335 177.584 0.340 0.000 1.061 192 A CA 0.288 52.489 52.037 0.272 0.000 0.758 192 A CB -0.390 18.762 19.000 0.255 0.000 0.991 192 A HN 0.616 nan 8.150 nan 0.000 0.502 193 R N 1.300 121.965 120.500 0.275 0.000 2.533 193 R HA 0.617 4.957 4.340 0.000 0.000 0.288 193 R C -1.211 175.225 176.300 0.227 0.000 1.039 193 R CA -0.417 55.818 56.100 0.224 0.000 0.909 193 R CB 0.999 31.372 30.300 0.121 0.000 1.195 193 R HN 0.910 nan 8.270 nan 0.000 0.438 194 I N -0.510 120.215 120.570 0.258 0.000 2.934 194 I HA 0.666 4.836 4.170 0.000 0.000 0.306 194 I C -0.807 175.437 176.117 0.213 0.000 1.110 194 I CA -0.617 60.818 61.300 0.223 0.000 1.019 194 I CB 2.794 40.935 38.000 0.235 0.000 1.227 194 I HN 0.353 nan 8.210 nan 0.000 0.434 195 S N 1.915 117.721 115.700 0.177 0.000 2.532 195 S HA 0.833 5.303 4.470 0.000 0.000 0.301 195 S C -0.745 173.961 174.600 0.176 0.000 1.083 195 S CA -0.623 57.684 58.200 0.178 0.000 1.025 195 S CB 2.025 65.316 63.200 0.151 0.000 1.056 195 S HN 0.498 nan 8.310 nan 0.000 0.494 196 V N 4.484 124.519 119.914 0.203 0.000 2.656 196 V HA 0.491 4.611 4.120 0.000 0.000 0.307 196 V C -2.158 174.046 176.094 0.183 0.000 1.051 196 V CA -1.983 60.421 62.300 0.173 0.000 0.893 196 V CB 2.015 33.962 31.823 0.206 0.000 0.999 196 V HN 0.656 nan 8.190 nan 0.000 0.426 197 P HA 0.070 nan 4.420 nan 0.000 0.275 197 P C -0.984 176.424 177.300 0.179 0.000 1.270 197 P CA -0.271 62.924 63.100 0.159 0.000 0.791 197 P CB 0.349 32.116 31.700 0.111 0.000 1.089 198 Y N 1.175 121.515 120.300 0.066 0.000 2.584 198 Y HA 0.236 4.786 4.550 0.000 0.000 0.351 198 Y C 0.775 176.679 175.900 0.007 0.000 1.030 198 Y CA -0.389 57.695 58.100 -0.026 0.000 1.332 198 Y CB -0.357 38.019 38.460 -0.140 0.000 1.148 198 Y HN 0.078 nan 8.280 nan 0.000 0.528 199 V N 3.700 123.354 119.914 -0.433 0.000 3.342 199 V HA 0.501 4.621 4.120 0.000 0.000 0.322 199 V C 0.941 176.854 176.094 -0.301 0.000 1.370 199 V CA 0.095 62.231 62.300 -0.272 0.000 1.170 199 V CB -0.686 31.157 31.823 0.033 0.000 1.101 199 V HN 0.876 nan 8.190 nan 0.000 0.442 200 G N 0.156 108.444 108.800 -0.854 0.000 2.483 200 G HA2 0.409 4.369 3.960 0.000 0.000 0.248 200 G HA3 0.409 4.369 3.960 0.000 0.000 0.248 200 G C 0.511 175.288 174.900 -0.206 0.000 1.248 200 G CA -0.493 44.406 45.100 -0.335 0.000 0.838 200 G HN 0.377 nan 8.290 nan 0.000 0.566 201 L N 0.835 122.027 121.223 -0.050 0.000 2.376 201 L HA 0.135 4.475 4.340 0.000 0.000 0.219 201 L C 1.898 178.762 176.870 -0.010 0.000 1.133 201 L CA 0.665 55.481 54.840 -0.040 0.000 0.816 201 L CB -0.508 41.520 42.059 -0.051 0.000 0.933 201 L HN 0.572 nan 8.230 nan 0.000 0.449 202 A N 0.036 122.873 122.820 0.029 0.000 2.326 202 A HA 0.343 4.663 4.320 0.000 0.000 0.303 202 A C 0.481 178.108 177.584 0.072 0.000 1.164 202 A CA -0.486 51.571 52.037 0.033 0.000 0.929 202 A CB 0.298 19.323 19.000 0.040 0.000 1.363 202 A HN 0.163 nan 8.150 nan 0.000 0.498 203 N N -0.615 118.064 118.700 -0.035 0.000 2.461 203 N HA 0.398 5.138 4.740 0.000 0.000 0.188 203 N C -0.212 175.130 175.510 -0.281 0.000 1.134 203 N CA 0.962 53.946 53.050 -0.110 0.000 0.878 203 N CB 0.391 38.759 38.487 -0.198 0.000 0.972 203 N HN 0.810 nan 8.380 nan 0.000 0.456 204 A N -0.454 122.250 122.820 -0.194 0.000 2.594 204 A HA 0.434 4.754 4.320 0.000 0.000 0.296 204 A C -1.680 175.947 177.584 0.071 0.000 1.061 204 A CA -0.773 51.114 52.037 -0.250 0.000 0.689 204 A CB 0.471 19.254 19.000 -0.362 0.000 1.280 204 A HN 0.044 nan 8.150 nan 0.000 0.406 205 Y N 1.144 121.577 120.300 0.222 0.000 2.526 205 Y HA 0.288 4.838 4.550 0.000 0.000 0.330 205 Y C 1.093 177.148 175.900 0.259 0.000 1.156 205 Y CA 0.164 58.423 58.100 0.264 0.000 1.419 205 Y CB 0.767 39.375 38.460 0.247 0.000 1.250 205 Y HN 0.482 nan 8.280 nan 0.000 0.540 206 S N 3.632 119.600 115.700 0.446 0.000 2.409 206 S HA 0.107 4.577 4.470 0.000 0.000 0.308 206 S C 0.679 175.451 174.600 0.286 0.000 1.080 206 S CA -0.591 57.813 58.200 0.340 0.000 1.081 206 S CB -0.357 63.035 63.200 0.319 0.000 1.009 206 S HN 0.740 nan 8.310 nan 0.000 0.502 207 H N 1.631 120.801 119.070 0.167 0.000 2.521 207 H HA 0.068 4.625 4.556 0.000 0.000 0.286 207 H C -0.538 174.447 175.328 -0.570 0.000 1.034 207 H CA 0.608 56.629 56.048 -0.044 0.000 1.278 207 H CB 0.174 29.963 29.762 0.046 0.000 1.386 207 H HN 0.427 nan 8.280 nan 0.000 0.567 208 F N -0.263 119.787 119.950 0.166 0.000 2.557 208 F HA 0.174 4.701 4.527 0.000 0.000 0.316 208 F C -0.960 174.898 175.800 0.097 0.000 1.141 208 F CA -1.150 56.904 58.000 0.091 0.000 0.922 208 F CB 1.485 40.505 39.000 0.033 0.000 1.194 208 F HN -0.087 nan 8.300 nan 0.000 0.443 209 Y N 3.239 123.566 120.300 0.045 0.000 2.805 209 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 209 Y C -0.278 175.533 175.900 -0.149 0.000 1.012 209 Y CA -1.531 56.550 58.100 -0.031 0.000 1.262 209 Y CB 0.399 38.812 38.460 -0.079 0.000 1.100 209 Y HN 0.551 nan 8.280 nan 0.000 0.559 210 D N 3.699 123.870 120.400 -0.382 0.000 2.489 210 D HA 0.453 5.093 4.640 0.000 0.000 0.237 210 D C 0.278 176.218 176.300 -0.600 0.000 1.212 210 D CA 1.314 55.075 54.000 -0.399 0.000 1.058 210 D CB -0.320 40.422 40.800 -0.098 0.000 1.098 210 D HN 0.855 nan 8.370 nan 0.000 0.509 211 G N 0.944 109.191 108.800 -0.921 0.000 2.323 211 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 211 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 211 G C -1.536 172.991 174.900 -0.622 0.000 1.278 211 G CA -0.922 43.782 45.100 -0.660 0.000 0.860 211 G HN 0.159 nan 8.290 nan 0.000 0.504 212 F N -0.269 119.724 119.950 0.071 0.000 2.579 212 F HA 0.702 5.229 4.527 0.000 0.000 0.324 212 F C 1.241 177.191 175.800 0.250 0.000 1.058 212 F CA -0.036 58.082 58.000 0.196 0.000 0.944 212 F CB 2.388 41.467 39.000 0.131 0.000 1.245 212 F HN 0.690 nan 8.300 nan 0.000 0.477 213 A N 0.888 123.915 122.820 0.344 0.000 2.132 213 A HA 0.221 4.541 4.320 0.000 0.000 0.213 213 A C 0.332 178.007 177.584 0.152 0.000 1.154 213 A CA 0.688 52.835 52.037 0.182 0.000 0.753 213 A CB -0.257 18.789 19.000 0.077 0.000 0.826 213 A HN 0.657 nan 8.150 nan 0.000 0.469 214 K N -0.899 119.610 120.400 0.182 0.000 2.469 214 K HA 0.615 4.935 4.320 0.000 0.000 0.254 214 K C -1.629 175.000 176.600 0.049 0.000 0.939 214 K CA -0.619 55.725 56.287 0.095 0.000 0.812 214 K CB 2.929 35.462 32.500 0.056 0.000 1.301 214 K HN -0.083 nan 8.250 nan 0.000 0.433 215 V N 3.250 123.171 119.914 0.012 0.000 2.459 215 V HA 0.350 4.470 4.120 0.000 0.000 0.295 215 V C -2.279 173.784 176.094 -0.052 0.000 1.029 215 V CA -2.025 60.251 62.300 -0.038 0.000 0.874 215 V CB 1.456 33.275 31.823 -0.007 0.000 0.985 215 V HN 0.665 nan 8.190 nan 0.000 0.438 216 P HA 0.334 nan 4.420 nan 0.000 0.276 216 P C -0.914 176.359 177.300 -0.046 0.000 1.243 216 P CA -0.009 63.051 63.100 -0.066 0.000 0.768 216 P CB 0.536 32.184 31.700 -0.087 0.000 0.856 217 L N 3.598 124.803 121.223 -0.030 0.000 2.325 217 L HA 0.334 4.674 4.340 0.000 0.000 0.278 217 L C 1.650 178.508 176.870 -0.020 0.000 1.023 217 L CA -0.829 53.997 54.840 -0.022 0.000 0.811 217 L CB 1.400 43.450 42.059 -0.014 0.000 1.249 217 L HN 0.289 nan 8.230 nan 0.000 0.431 218 K N 0.001 120.391 120.400 -0.017 0.000 2.160 218 K HA -0.155 4.165 4.320 0.000 0.000 0.206 218 K C 1.570 178.162 176.600 -0.012 0.000 1.047 218 K CA 1.895 58.173 56.287 -0.015 0.000 0.930 218 K CB -0.261 32.231 32.500 -0.012 0.000 0.720 218 K HN 0.820 nan 8.250 nan 0.000 0.450 219 T N -0.873 113.675 114.554 -0.010 0.000 3.148 219 T HA 0.004 4.354 4.350 0.000 0.000 0.253 219 T C 0.188 174.882 174.700 -0.009 0.000 1.134 219 T CA -0.176 61.919 62.100 -0.008 0.000 1.051 219 T CB -0.151 68.713 68.868 -0.007 0.000 0.959 219 T HN -0.076 nan 8.240 nan 0.000 0.525 220 D N 1.491 121.884 120.400 -0.011 0.000 2.382 220 D HA 0.524 5.164 4.640 0.000 0.000 0.245 220 D C 1.293 177.587 176.300 -0.009 0.000 1.120 220 D CA 0.105 54.099 54.000 -0.010 0.000 0.890 220 D CB 1.369 42.161 40.800 -0.013 0.000 1.201 220 D HN 0.243 nan 8.370 nan 0.000 0.433 221 A N 4.370 127.186 122.820 -0.008 0.000 1.827 221 A HA -0.147 4.173 4.320 0.000 0.000 0.215 221 A C 0.919 178.499 177.584 -0.007 0.000 1.212 221 A CA 0.985 53.018 52.037 -0.007 0.000 0.624 221 A CB -0.555 18.442 19.000 -0.005 0.000 0.853 221 A HN 0.702 nan 8.150 nan 0.000 0.450 222 N N 0.842 119.538 118.700 -0.007 0.000 2.445 222 N HA 0.226 4.966 4.740 0.000 0.000 0.264 222 N C -0.802 174.702 175.510 -0.010 0.000 1.227 222 N CA 0.236 53.282 53.050 -0.007 0.000 0.963 222 N CB 0.322 38.806 38.487 -0.005 0.000 1.188 222 N HN 0.510 nan 8.380 nan 0.000 0.491 223 D N -1.355 119.038 120.400 -0.011 0.000 2.336 223 D HA -0.017 4.623 4.640 0.000 0.000 0.228 223 D C 0.655 176.946 176.300 -0.015 0.000 1.120 223 D CA 0.303 54.293 54.000 -0.016 0.000 0.839 223 D CB -0.050 40.738 40.800 -0.020 0.000 0.932 223 D HN 0.492 nan 8.370 nan 0.000 0.509 224 Q N 0.118 119.913 119.800 -0.009 0.000 2.096 224 Q HA 0.091 4.431 4.340 0.000 0.000 0.197 224 Q C 2.144 178.141 176.000 -0.004 0.000 0.964 224 Q CA 0.556 56.357 55.803 -0.004 0.000 0.838 224 Q CB 0.156 28.894 28.738 -0.000 0.000 0.906 224 Q HN 0.320 nan 8.270 nan 0.000 0.444 225 I N 0.766 121.332 120.570 -0.006 0.000 2.181 225 I HA -0.263 3.907 4.170 0.000 0.000 0.247 225 I C 1.847 177.961 176.117 -0.006 0.000 1.081 225 I CA 1.457 62.754 61.300 -0.005 0.000 1.340 225 I CB -0.384 37.611 38.000 -0.007 0.000 1.036 225 I HN 0.282 nan 8.210 nan 0.000 0.417 226 G N -0.609 108.182 108.800 -0.015 0.000 3.371 226 G HA2 -0.016 3.944 3.960 0.000 0.000 0.248 226 G HA3 -0.016 3.944 3.960 0.000 0.000 0.248 226 G C -0.132 174.747 174.900 -0.034 0.000 1.161 226 G CA -0.180 44.906 45.100 -0.024 0.000 0.796 226 G HN 0.142 nan 8.290 nan 0.000 0.539 227 D N 0.625 121.017 120.400 -0.013 0.000 2.225 227 D HA 0.582 5.222 4.640 0.000 0.000 0.248 227 D C -0.213 176.121 176.300 0.057 0.000 1.096 227 D CA 0.144 54.145 54.000 0.001 0.000 0.863 227 D CB 1.476 42.282 40.800 0.009 0.000 1.156 227 D HN -0.024 nan 8.370 nan 0.000 0.450 228 S N 1.626 117.404 115.700 0.129 0.000 2.667 228 S HA 0.510 4.980 4.470 0.000 0.000 0.292 228 S C -0.453 174.336 174.600 0.315 0.000 1.126 228 S CA -0.765 57.571 58.200 0.226 0.000 0.881 228 S CB 1.083 64.483 63.200 0.333 0.000 1.132 228 S HN 0.362 nan 8.310 nan 0.000 0.492 229 L N 2.530 123.886 121.223 0.221 0.000 2.319 229 L HA 0.310 4.650 4.340 0.000 0.000 0.280 229 L C -0.355 176.599 176.870 0.140 0.000 1.099 229 L CA -0.471 54.480 54.840 0.185 0.000 0.828 229 L CB 0.142 42.245 42.059 0.074 0.000 1.150 229 L HN 0.701 nan 8.230 nan 0.000 0.442 230 Y N 3.596 123.879 120.300 -0.029 0.000 2.717 230 Y HA -0.151 4.399 4.550 0.000 0.000 0.330 230 Y C 1.389 177.124 175.900 -0.275 0.000 1.217 230 Y CA 1.002 58.809 58.100 -0.488 0.000 1.506 230 Y CB 0.585 38.861 38.460 -0.306 0.000 1.268 230 Y HN 0.807 nan 8.280 nan 0.000 0.561 231 S N 1.091 116.161 115.700 -1.051 0.000 2.981 231 S HA -0.265 4.205 4.470 0.000 0.000 0.274 231 S C 0.042 174.569 174.600 -0.122 0.000 1.297 231 S CA 0.820 58.667 58.200 -0.588 0.000 1.266 231 S CB -1.670 61.181 63.200 -0.582 0.000 1.542 231 S HN 1.155 nan 8.310 nan 0.000 0.674 232 A N 0.430 123.188 122.820 -0.103 0.000 2.327 232 A HA 0.781 5.101 4.320 0.000 0.000 0.283 232 A C 0.749 178.272 177.584 -0.102 0.000 1.127 232 A CA -0.291 51.696 52.037 -0.082 0.000 0.810 232 A CB 0.488 19.448 19.000 -0.067 0.000 1.066 232 A HN 0.403 nan 8.150 nan 0.000 0.492 233 M N 0.674 120.134 119.600 -0.233 0.000 2.094 233 M HA 0.176 4.656 4.480 0.000 0.000 0.163 233 M C 1.060 177.221 176.300 -0.231 0.000 1.495 233 M CA 0.400 55.480 55.300 -0.367 0.000 1.481 233 M CB -0.585 31.713 32.600 -0.502 0.000 0.856 233 M HN 0.789 nan 8.290 nan 0.000 0.650 234 T N -0.258 114.151 114.554 -0.242 0.000 2.919 234 T HA 0.219 4.569 4.350 0.000 0.000 0.302 234 T C 1.059 175.653 174.700 -0.176 0.000 1.031 234 T CA -0.800 61.183 62.100 -0.195 0.000 1.127 234 T CB 1.063 69.797 68.868 -0.223 0.000 0.952 234 T HN 0.180 nan 8.240 nan 0.000 0.540 235 V N 1.746 121.581 119.914 -0.132 0.000 2.282 235 V HA -0.146 3.974 4.120 0.000 0.000 0.249 235 V C 1.961 177.973 176.094 -0.136 0.000 1.057 235 V CA 2.030 64.262 62.300 -0.113 0.000 1.032 235 V CB -0.463 31.311 31.823 -0.082 0.000 0.645 235 V HN 0.914 nan 8.190 nan 0.000 0.447 236 D N -1.714 118.596 120.400 -0.151 0.000 2.340 236 D HA 0.055 4.695 4.640 0.000 0.000 0.217 236 D C 1.129 177.297 176.300 -0.219 0.000 1.081 236 D CA 0.178 54.083 54.000 -0.159 0.000 0.842 236 D CB 0.132 40.855 40.800 -0.128 0.000 0.934 236 D HN 0.349 nan 8.370 nan 0.000 0.511 237 D N 0.573 120.782 120.400 -0.319 0.000 4.002 237 D HA -0.298 4.342 4.640 0.000 0.000 0.429 237 D C 0.701 176.544 176.300 -0.761 0.000 0.498 237 D CA 1.764 55.403 54.000 -0.601 0.000 1.251 237 D CB -0.834 39.618 40.800 -0.580 0.000 0.472 237 D HN 0.316 nan 8.370 nan 0.000 0.263 238 F N 1.156 121.065 119.950 -0.070 0.000 2.654 238 F HA 0.469 4.996 4.527 0.000 0.000 0.303 238 F C 1.551 177.405 175.800 0.090 0.000 1.099 238 F CA 0.609 58.615 58.000 0.010 0.000 1.270 238 F CB 1.021 40.017 39.000 -0.007 0.000 1.024 238 F HN 0.460 nan 8.300 nan 0.000 0.548 239 G N 0.825 109.677 108.800 0.087 0.000 2.642 239 G HA2 -0.014 3.946 3.960 0.000 0.000 0.231 239 G HA3 -0.014 3.946 3.960 0.000 0.000 0.231 239 G C -0.779 174.159 174.900 0.063 0.000 1.338 239 G CA -0.569 44.559 45.100 0.047 0.000 0.883 239 G HN 0.743 nan 8.290 nan 0.000 0.570 240 V N -2.717 117.227 119.914 0.050 0.000 3.074 240 V HA 0.871 4.991 4.120 0.000 0.000 0.314 240 V C 0.221 176.432 176.094 0.195 0.000 1.117 240 V CA -1.317 61.022 62.300 0.065 0.000 1.014 240 V CB 2.004 33.835 31.823 0.014 0.000 1.057 240 V HN 1.086 nan 8.190 nan 0.000 0.438 241 L N 2.715 124.092 121.223 0.257 0.000 2.280 241 L HA 0.794 5.134 4.340 0.000 0.000 0.287 241 L C 0.343 177.368 176.870 0.259 0.000 1.023 241 L CA -0.619 54.398 54.840 0.296 0.000 0.819 241 L CB 1.529 43.835 42.059 0.412 0.000 1.212 241 L HN 0.972 nan 8.230 nan 0.000 0.420 242 A N 4.638 127.571 122.820 0.188 0.000 2.249 242 A HA 0.655 4.975 4.320 0.000 0.000 0.314 242 A C -0.405 177.439 177.584 0.432 0.000 1.290 242 A CA -0.424 51.775 52.037 0.270 0.000 0.893 242 A CB 0.813 19.820 19.000 0.011 0.000 1.165 242 A HN 0.426 nan 8.150 nan 0.000 0.530 243 V N 4.147 124.332 119.914 0.452 0.000 2.435 243 V HA 0.706 4.826 4.120 0.000 0.000 0.290 243 V C 0.275 176.595 176.094 0.377 0.000 1.030 243 V CA -0.482 62.033 62.300 0.359 0.000 0.881 243 V CB 1.069 33.032 31.823 0.233 0.000 0.983 243 V HN 1.108 nan 8.190 nan 0.000 0.445 244 R N 2.762 123.372 120.500 0.183 0.000 2.799 244 R HA 0.827 5.167 4.340 0.000 0.000 0.270 244 R C -1.908 174.376 176.300 -0.026 0.000 1.010 244 R CA -0.917 55.200 56.100 0.029 0.000 0.916 244 R CB 1.937 32.037 30.300 -0.334 0.000 1.228 244 R HN 0.273 nan 8.270 nan 0.000 0.469 245 V N 2.756 122.602 119.914 -0.114 0.000 2.385 245 V HA 0.075 4.195 4.120 0.000 0.000 0.269 245 V C 1.223 177.206 176.094 -0.184 0.000 1.043 245 V CA -0.430 61.692 62.300 -0.297 0.000 0.906 245 V CB 1.458 33.039 31.823 -0.402 0.000 0.995 245 V HN 0.748 nan 8.190 nan 0.000 0.467 246 V N 4.230 124.084 119.914 -0.100 0.000 2.515 246 V HA -0.125 3.995 4.120 0.000 0.000 0.250 246 V C 1.070 177.209 176.094 0.075 0.000 1.058 246 V CA 0.916 63.257 62.300 0.068 0.000 1.064 246 V CB -0.830 31.079 31.823 0.143 0.000 0.675 246 V HN 0.937 nan 8.190 nan 0.000 0.461 247 N N 1.181 119.836 118.700 -0.076 0.000 2.454 247 N HA 0.075 4.815 4.740 0.000 0.000 0.254 247 N C -0.373 175.054 175.510 -0.138 0.000 1.228 247 N CA 0.136 53.132 53.050 -0.089 0.000 0.900 247 N CB 0.003 38.401 38.487 -0.148 0.000 1.089 247 N HN 0.241 nan 8.380 nan 0.000 0.449 248 D N 0.023 120.387 120.400 -0.060 0.000 2.382 248 D HA 0.019 4.659 4.640 0.000 0.000 0.240 248 D C 0.133 176.314 176.300 -0.197 0.000 1.146 248 D CA -0.094 53.850 54.000 -0.094 0.000 0.897 248 D CB 0.190 40.962 40.800 -0.047 0.000 1.197 248 D HN 0.593 nan 8.370 nan 0.000 0.432 249 H N -0.418 118.536 119.070 -0.193 0.000 2.928 249 H HA 0.171 4.727 4.556 0.000 0.000 0.338 249 H C -0.054 175.220 175.328 -0.090 0.000 1.047 249 H CA -0.324 55.623 56.048 -0.168 0.000 1.435 249 H CB 0.164 29.822 29.762 -0.174 0.000 1.428 249 H HN 0.125 nan 8.280 nan 0.000 0.590 250 N N 3.880 122.548 118.700 -0.053 0.000 2.317 250 N HA 0.051 4.791 4.740 0.000 0.000 0.245 250 N C -1.364 174.198 175.510 0.086 0.000 1.294 250 N CA -1.180 51.854 53.050 -0.027 0.000 0.924 250 N CB 0.403 38.901 38.487 0.018 0.000 1.186 250 N HN 0.568 nan 8.380 nan 0.000 0.495 251 P HA -0.093 nan 4.420 nan 0.000 0.214 251 P C 0.360 177.695 177.300 0.059 0.000 1.162 251 P CA 1.225 64.363 63.100 0.064 0.000 0.879 251 P CB -0.161 31.542 31.700 0.004 0.000 0.786 252 T N 0.015 114.597 114.554 0.046 0.000 2.910 252 T HA 0.178 4.528 4.350 0.000 0.000 0.293 252 T C -0.035 174.729 174.700 0.107 0.000 1.015 252 T CA -0.689 61.450 62.100 0.065 0.000 1.094 252 T CB 0.118 69.018 68.868 0.053 0.000 0.968 252 T HN -0.121 nan 8.240 nan 0.000 0.521 253 K N 3.647 124.104 120.400 0.095 0.000 2.276 253 K HA 0.438 4.758 4.320 0.000 0.000 0.283 253 K C -1.205 175.454 176.600 0.099 0.000 1.044 253 K CA -0.586 55.743 56.287 0.070 0.000 0.944 253 K CB 0.557 33.077 32.500 0.034 0.000 1.012 253 K HN 0.384 nan 8.250 nan 0.000 0.472 254 V N 3.950 123.874 119.914 0.017 0.000 2.448 254 V HA 0.222 4.342 4.120 0.000 0.000 0.295 254 V C -0.377 175.682 176.094 -0.059 0.000 1.025 254 V CA -0.732 61.532 62.300 -0.060 0.000 0.859 254 V CB 1.813 33.537 31.823 -0.164 0.000 0.988 254 V HN 0.871 nan 8.190 nan 0.000 0.431 255 T N 3.853 118.379 114.554 -0.046 0.000 2.829 255 T HA 0.586 4.936 4.350 0.000 0.000 0.282 255 T C -0.119 174.579 174.700 -0.002 0.000 0.990 255 T CA -0.347 61.744 62.100 -0.015 0.000 1.028 255 T CB 1.280 70.148 68.868 0.000 0.000 0.951 255 T HN 0.698 nan 8.240 nan 0.000 0.460 256 S N 2.559 118.289 115.700 0.050 0.000 2.568 256 S HA 0.611 5.081 4.470 0.000 0.000 0.293 256 S C -0.784 173.851 174.600 0.058 0.000 1.089 256 S CA -1.127 57.127 58.200 0.091 0.000 0.945 256 S CB 1.845 65.199 63.200 0.257 0.000 1.077 256 S HN 0.518 nan 8.310 nan 0.000 0.485 257 K N 1.296 121.710 120.400 0.024 0.000 2.397 257 K HA 0.585 4.905 4.320 0.000 0.000 0.253 257 K C -1.495 175.073 176.600 -0.054 0.000 0.932 257 K CA -0.682 55.599 56.287 -0.009 0.000 0.795 257 K CB 2.109 34.602 32.500 -0.012 0.000 1.159 257 K HN 0.342 nan 8.250 nan 0.000 0.424 258 V N 3.900 123.775 119.914 -0.064 0.000 2.333 258 V HA 0.309 4.429 4.120 0.000 0.000 0.274 258 V C -0.015 176.028 176.094 -0.085 0.000 1.028 258 V CA -0.683 61.568 62.300 -0.082 0.000 0.851 258 V CB 0.826 32.615 31.823 -0.055 0.000 1.000 258 V HN 0.608 nan 8.190 nan 0.000 0.456 259 R N 4.866 125.328 120.500 -0.063 0.000 2.221 259 R HA 0.574 4.914 4.340 0.000 0.000 0.327 259 R C -0.687 175.506 176.300 -0.177 0.000 1.033 259 R CA -0.338 55.681 56.100 -0.136 0.000 0.887 259 R CB 1.219 31.518 30.300 -0.001 0.000 1.057 259 R HN 0.619 nan 8.270 nan 0.000 0.455 260 I N 4.369 124.681 120.570 -0.431 0.000 2.321 260 I HA 0.207 4.377 4.170 0.000 0.000 0.291 260 I C -0.716 174.991 176.117 -0.683 0.000 0.998 260 I CA -0.646 60.384 61.300 -0.449 0.000 1.227 260 I CB 0.768 38.505 38.000 -0.439 0.000 1.368 260 I HN 0.430 nan 8.210 nan 0.000 0.466 261 Y N 6.389 126.498 120.300 -0.318 0.000 2.331 261 Y HA 0.494 5.044 4.550 0.000 0.000 0.338 261 Y C 0.175 175.849 175.900 -0.377 0.000 0.992 261 Y CA -0.553 57.375 58.100 -0.286 0.000 1.121 261 Y CB 1.682 40.002 38.460 -0.233 0.000 1.184 261 Y HN 0.469 nan 8.280 nan 0.000 0.469 262 M N 4.751 124.179 119.600 -0.287 0.000 2.227 262 M HA 0.419 4.899 4.480 0.000 0.000 0.335 262 M C -1.354 174.751 176.300 -0.326 0.000 1.053 262 M CA -0.635 54.392 55.300 -0.456 0.000 0.973 262 M CB 1.076 33.398 32.600 -0.462 0.000 1.623 262 M HN 0.652 nan 8.290 nan 0.000 0.434 263 K N 6.983 127.176 120.400 -0.345 0.000 2.502 263 K HA 0.569 4.890 4.320 0.000 0.000 0.254 263 K C -2.744 173.659 176.600 -0.329 0.000 0.947 263 K CA -1.729 54.394 56.287 -0.274 0.000 0.834 263 K CB 1.830 34.215 32.500 -0.192 0.000 1.112 263 K HN 0.266 nan 8.250 nan 0.000 0.427 264 P HA 0.032 nan 4.420 nan 0.000 0.271 264 P C -1.511 175.583 177.300 -0.344 0.000 1.220 264 P CA 0.052 62.779 63.100 -0.621 0.000 0.768 264 P CB 0.445 31.380 31.700 -1.274 0.000 0.848 265 K N 1.344 121.609 120.400 -0.224 0.000 2.477 265 K HA 0.501 4.821 4.320 0.000 0.000 0.255 265 K C -0.810 175.646 176.600 -0.240 0.000 0.952 265 K CA -1.061 55.038 56.287 -0.313 0.000 0.826 265 K CB 1.039 33.226 32.500 -0.523 0.000 1.331 265 K HN 0.407 nan 8.250 nan 0.000 0.437 266 H N -1.318 117.783 119.070 0.051 0.000 2.819 266 H HA -0.113 4.443 4.556 0.000 0.000 0.323 266 H C -0.803 174.569 175.328 0.074 0.000 1.243 266 H CA 0.186 56.268 56.048 0.056 0.000 1.163 266 H CB -1.810 27.992 29.762 0.067 0.000 1.493 266 H HN 0.327 nan 8.280 nan 0.000 0.434 267 V N 0.856 120.831 119.914 0.102 0.000 2.546 267 V HA 0.372 4.492 4.120 0.000 0.000 0.284 267 V C 0.929 177.008 176.094 -0.024 0.000 1.050 267 V CA -0.121 62.226 62.300 0.078 0.000 0.981 267 V CB 1.637 33.452 31.823 -0.013 0.000 0.990 267 V HN 0.391 nan 8.190 nan 0.000 0.474 268 R N 2.594 123.041 120.500 -0.089 0.000 2.628 268 R HA 0.798 5.138 4.340 0.000 0.000 0.288 268 R C -1.358 174.602 176.300 -0.567 0.000 0.980 268 R CA -0.651 55.219 56.100 -0.385 0.000 0.891 268 R CB 2.465 32.490 30.300 -0.458 0.000 1.188 268 R HN 0.689 nan 8.270 nan 0.000 0.450 269 V N -1.387 118.024 119.914 -0.839 0.000 2.876 269 V HA 0.715 4.836 4.120 0.000 0.000 0.312 269 V C -1.014 174.647 176.094 -0.722 0.000 1.085 269 V CA -0.974 60.910 62.300 -0.692 0.000 0.945 269 V CB 2.515 33.752 31.823 -0.977 0.000 1.017 269 V HN 0.676 nan 8.190 nan 0.000 0.428 270 W N 0.193 121.517 121.300 0.040 0.000 2.844 270 W HA 0.570 5.230 4.660 0.000 0.000 0.340 270 W C -0.605 176.112 176.519 0.330 0.000 1.093 270 W CA -0.750 56.702 57.345 0.179 0.000 1.212 270 W CB 1.879 31.464 29.460 0.209 0.000 1.422 270 W HN 1.147 nan 8.180 nan 0.000 0.515 271 C N 2.601 122.210 119.300 0.516 0.000 2.091 271 C HA -0.170 4.290 4.460 0.000 0.000 0.237 271 C C -1.946 173.267 174.990 0.372 0.000 0.957 271 C CA -1.279 57.973 59.018 0.389 0.000 2.999 271 C CB -2.363 25.592 27.740 0.358 0.000 1.741 271 C HN 0.148 nan 8.230 nan 0.000 0.308 272 P HA 0.385 nan 4.420 nan 0.000 0.269 272 P C 0.070 177.407 177.300 0.061 0.000 1.209 272 P CA 0.638 63.862 63.100 0.207 0.000 0.776 272 P CB 0.572 32.372 31.700 0.167 0.000 0.876 273 R N 2.367 122.842 120.500 -0.041 0.000 2.744 273 R HA 0.501 4.841 4.340 0.000 0.000 0.279 273 R C -2.439 173.746 176.300 -0.192 0.000 0.977 273 R CA -2.231 53.798 56.100 -0.120 0.000 0.906 273 R CB 1.032 31.230 30.300 -0.170 0.000 1.197 273 R HN 0.328 nan 8.270 nan 0.000 0.463 274 P HA 0.043 nan 4.420 nan 0.000 0.265 274 P C -2.372 174.710 177.300 -0.364 0.000 1.193 274 P CA -0.909 62.053 63.100 -0.230 0.000 0.765 274 P CB -0.258 31.349 31.700 -0.154 0.000 0.823 275 P HA 0.145 nan 4.420 nan 0.000 0.269 275 P C -0.053 177.064 177.300 -0.304 0.000 1.215 275 P CA -0.310 62.400 63.100 -0.651 0.000 0.780 275 P CB 0.408 31.653 31.700 -0.760 0.000 0.898 276 R N 2.097 122.467 120.500 -0.217 0.000 2.473 276 R HA 0.190 4.531 4.340 0.000 0.000 0.315 276 R C 0.901 177.084 176.300 -0.195 0.000 0.972 276 R CA 0.662 56.647 56.100 -0.192 0.000 1.047 276 R CB -0.799 29.313 30.300 -0.313 0.000 0.932 276 R HN 0.556 nan 8.270 nan 0.000 0.411 277 A N 4.344 127.070 122.820 -0.156 0.000 2.115 277 A HA 0.181 4.501 4.320 0.000 0.000 0.211 277 A C 0.273 177.784 177.584 -0.122 0.000 1.169 277 A CA 0.597 52.558 52.037 -0.127 0.000 0.787 277 A CB 0.106 19.041 19.000 -0.108 0.000 0.858 277 A HN 0.552 nan 8.150 nan 0.000 0.474 278 V N -3.860 115.973 119.914 -0.136 0.000 3.019 278 V HA 0.647 4.767 4.120 0.000 0.000 0.317 278 V C -3.149 172.868 176.094 -0.129 0.000 1.094 278 V CA -2.981 59.252 62.300 -0.112 0.000 1.000 278 V CB 1.270 33.032 31.823 -0.102 0.000 1.060 278 V HN 0.054 nan 8.190 nan 0.000 0.443 279 P HA 0.201 nan 4.420 nan 0.000 0.268 279 P C -1.039 176.289 177.300 0.046 0.000 1.204 279 P CA 0.212 63.295 63.100 -0.028 0.000 0.768 279 P CB -0.111 31.615 31.700 0.044 0.000 0.842 280 Y N 1.646 122.030 120.300 0.140 0.000 2.712 280 Y HA 0.006 4.556 4.550 0.000 0.000 0.333 280 Y C 0.663 176.700 175.900 0.228 0.000 1.225 280 Y CA 0.805 59.004 58.100 0.165 0.000 1.499 280 Y CB -0.071 38.460 38.460 0.119 0.000 1.288 280 Y HN 0.358 nan 8.280 nan 0.000 0.575 281 Y N 3.178 123.628 120.300 0.251 0.000 2.837 281 Y HA 0.527 5.077 4.550 0.000 0.000 0.356 281 Y C 0.394 176.363 175.900 0.115 0.000 1.035 281 Y CA -0.183 58.008 58.100 0.152 0.000 1.165 281 Y CB 0.217 38.751 38.460 0.122 0.000 1.147 281 Y HN 0.844 nan 8.280 nan 0.000 0.628 282 G N 4.765 113.488 108.800 -0.127 0.000 2.632 282 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 282 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 282 G C -1.954 172.893 174.900 -0.089 0.000 1.341 282 G CA -0.393 44.600 45.100 -0.178 0.000 0.880 282 G HN 0.348 nan 8.290 nan 0.000 0.566 283 P HA 0.217 nan 4.420 nan 0.000 0.233 283 P C 1.200 178.453 177.300 -0.080 0.000 1.167 283 P CA 1.874 64.897 63.100 -0.128 0.000 0.770 283 P CB 0.009 31.623 31.700 -0.144 0.000 0.837 284 G N -0.067 108.728 108.800 -0.008 0.000 2.753 284 G HA2 0.354 4.314 3.960 0.000 0.000 0.285 284 G HA3 0.354 4.314 3.960 0.000 0.000 0.285 284 G C 0.582 175.580 174.900 0.162 0.000 1.344 284 G CA -0.227 44.907 45.100 0.056 0.000 1.050 284 G HN -0.048 nan 8.290 nan 0.000 0.532 285 V N -1.648 118.395 119.914 0.214 0.000 3.590 285 V HA 0.125 4.245 4.120 0.000 0.000 0.272 285 V C -0.229 175.960 176.094 0.160 0.000 1.233 285 V CA -0.205 62.251 62.300 0.261 0.000 1.182 285 V CB -1.346 30.640 31.823 0.272 0.000 0.901 285 V HN 0.320 nan 8.190 nan 0.000 0.485 286 D N 2.119 122.598 120.400 0.131 0.000 2.389 286 D HA 0.308 4.948 4.640 0.000 0.000 0.247 286 D C -0.366 176.033 176.300 0.165 0.000 1.128 286 D CA 0.329 54.351 54.000 0.037 0.000 0.884 286 D CB 0.909 41.807 40.800 0.163 0.000 1.194 286 D HN 0.649 nan 8.370 nan 0.000 0.441 287 Y N -0.603 119.794 120.300 0.161 0.000 2.487 287 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 287 Y C 0.881 176.740 175.900 -0.068 0.000 1.076 287 Y CA -1.216 56.928 58.100 0.074 0.000 1.115 287 Y CB 1.565 40.037 38.460 0.020 0.000 1.235 287 Y HN 0.282 nan 8.280 nan 0.000 0.468 288 R N 0.627 121.134 120.500 0.011 0.000 2.580 288 R HA 0.370 4.710 4.340 0.000 0.000 0.161 288 R C -0.451 175.801 176.300 -0.081 0.000 1.659 288 R CA -0.053 55.910 56.100 -0.228 0.000 1.325 288 R CB 0.509 30.317 30.300 -0.819 0.000 1.254 288 R HN 0.818 nan 8.270 nan 0.000 0.474 289 N N 0.077 118.723 118.700 -0.090 0.000 2.831 289 N HA 0.247 4.987 4.740 0.000 0.000 0.276 289 N C -1.421 174.068 175.510 -0.036 0.000 1.416 289 N CA -0.487 52.531 53.050 -0.053 0.000 0.799 289 N CB 1.844 40.297 38.487 -0.057 0.000 1.554 289 N HN 0.310 nan 8.380 nan 0.000 0.541 290 N N 0.873 119.548 118.700 -0.041 0.000 2.806 290 N HA -0.137 4.603 4.740 0.000 0.000 0.248 290 N C -0.106 175.364 175.510 -0.067 0.000 1.081 290 N CA 0.231 53.255 53.050 -0.042 0.000 0.680 290 N CB -1.366 37.106 38.487 -0.025 0.000 0.941 290 N HN 0.486 nan 8.380 nan 0.000 0.554 291 L N 0.096 121.264 121.223 -0.092 0.000 2.672 291 L HA 0.054 4.394 4.340 0.000 0.000 0.236 291 L C 0.632 177.430 176.870 -0.120 0.000 1.186 291 L CA 0.310 55.065 54.840 -0.143 0.000 0.977 291 L CB -0.243 41.696 42.059 -0.199 0.000 1.203 291 L HN 0.135 nan 8.230 nan 0.000 0.448 292 D N -1.388 118.961 120.400 -0.084 0.000 3.018 292 D HA 0.177 4.817 4.640 0.000 0.000 0.331 292 D C -1.574 174.691 176.300 -0.058 0.000 1.334 292 D CA -1.495 52.464 54.000 -0.068 0.000 0.900 292 D CB 0.495 41.263 40.800 -0.053 0.000 1.059 292 D HN 0.036 nan 8.370 nan 0.000 0.498 293 P HA -0.043 nan 4.420 nan 0.000 0.218 293 P C 0.431 177.706 177.300 -0.042 0.000 1.148 293 P CA 0.472 63.540 63.100 -0.054 0.000 0.822 293 P CB 0.440 32.101 31.700 -0.064 0.000 0.784 294 L N -0.227 120.971 121.223 -0.043 0.000 2.326 294 L HA 0.166 4.506 4.340 0.000 0.000 0.278 294 L C 0.892 177.745 176.870 -0.029 0.000 1.092 294 L CA -0.303 54.516 54.840 -0.034 0.000 0.810 294 L CB 0.933 42.970 42.059 -0.036 0.000 1.153 294 L HN -0.181 nan 8.230 nan 0.000 0.439 295 S N 1.227 116.914 115.700 -0.022 0.000 2.608 295 S HA 0.072 4.542 4.470 0.000 0.000 0.261 295 S C -0.030 174.558 174.600 -0.019 0.000 1.314 295 S CA -0.548 57.641 58.200 -0.018 0.000 0.992 295 S CB 0.663 63.855 63.200 -0.013 0.000 0.935 295 S HN 0.580 nan 8.310 nan 0.000 0.564 296 E N 0.859 121.049 120.200 -0.017 0.000 2.229 296 E HA 0.346 4.696 4.350 0.000 0.000 0.283 296 E C -0.795 175.795 176.600 -0.016 0.000 1.030 296 E CA -0.410 55.979 56.400 -0.018 0.000 0.836 296 E CB 0.486 30.176 29.700 -0.016 0.000 1.068 296 E HN 0.242 nan 8.360 nan 0.000 0.401 297 K N 2.692 123.081 120.400 -0.019 0.000 2.553 297 K HA 0.385 4.705 4.320 0.000 0.000 0.250 297 K C -0.829 175.753 176.600 -0.029 0.000 0.953 297 K CA -0.510 55.765 56.287 -0.020 0.000 0.800 297 K CB 1.832 34.321 32.500 -0.018 0.000 1.243 297 K HN 0.526 nan 8.250 nan 0.000 0.435 298 G N 3.595 112.377 108.800 -0.031 0.000 2.365 298 G HA2 0.078 4.038 3.960 0.000 0.000 0.249 298 G HA3 0.078 4.038 3.960 0.000 0.000 0.249 298 G C 0.768 175.632 174.900 -0.060 0.000 1.288 298 G CA -0.293 44.782 45.100 -0.041 0.000 0.887 298 G HN 0.730 nan 8.290 nan 0.000 0.524 299 L N 2.542 123.729 121.223 -0.060 0.000 2.064 299 L HA -0.150 4.190 4.340 0.000 0.000 0.216 299 L C 2.653 179.455 176.870 -0.114 0.000 1.077 299 L CA 2.759 57.555 54.840 -0.074 0.000 0.766 299 L CB -0.320 41.703 42.059 -0.060 0.000 0.890 299 L HN 0.664 nan 8.230 nan 0.000 0.435 300 T N -4.303 110.175 114.554 -0.126 0.000 3.275 300 T HA 0.267 4.617 4.350 0.000 0.000 0.265 300 T C 0.248 174.803 174.700 -0.243 0.000 0.978 300 T CA -0.268 61.715 62.100 -0.195 0.000 0.923 300 T CB -0.590 68.196 68.868 -0.137 0.000 1.126 300 T HN 0.173 nan 8.240 nan 0.000 0.538 301 T N 2.239 116.669 114.554 -0.208 0.000 2.772 301 T HA 0.502 4.852 4.350 0.000 0.000 0.288 301 T C -0.557 174.058 174.700 -0.141 0.000 0.994 301 T CA -0.522 61.493 62.100 -0.142 0.000 0.951 301 T CB 0.576 69.413 68.868 -0.052 0.000 0.933 301 T HN 0.249 nan 8.240 nan 0.000 0.447 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758