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 3epd_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 0.000 175.999 176.000 -0.002 0.000 1.003 24 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 24 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 25 D N -0.525 119.873 120.400 -0.004 0.000 2.582 25 D HA 0.039 4.679 4.640 0.000 0.000 0.246 25 D C 0.097 176.393 176.300 -0.007 0.000 1.334 25 D CA -0.154 53.842 54.000 -0.005 0.000 0.805 25 D CB 0.308 41.104 40.800 -0.006 0.000 1.087 25 D HN 0.312 nan 8.370 nan 0.000 0.499 26 S N -0.093 115.604 115.700 -0.006 0.000 2.603 26 S HA 0.468 4.938 4.470 0.000 0.000 0.268 26 S C 0.616 175.212 174.600 -0.006 0.000 1.317 26 S CA -0.825 57.370 58.200 -0.007 0.000 1.012 26 S CB 1.260 64.456 63.200 -0.008 0.000 0.926 26 S HN 0.203 nan 8.310 nan 0.000 0.539 27 L N 1.786 123.004 121.223 -0.009 0.000 2.472 27 L HA 0.363 4.703 4.340 0.000 0.000 0.260 27 L C -1.785 175.083 176.870 -0.003 0.000 1.209 27 L CA -2.069 52.767 54.840 -0.007 0.000 0.817 27 L CB -0.121 41.932 42.059 -0.010 0.000 1.106 27 L HN 0.515 nan 8.230 nan 0.000 0.479 28 P HA 0.040 nan 4.420 nan 0.000 0.269 28 P C -1.204 176.102 177.300 0.009 0.000 1.209 28 P CA -0.355 62.751 63.100 0.009 0.000 0.776 28 P CB 0.468 32.175 31.700 0.012 0.000 0.876 29 D N 0.849 121.263 120.400 0.023 0.000 2.382 29 D HA 0.108 4.748 4.640 0.000 0.000 0.240 29 D C 0.274 176.598 176.300 0.040 0.000 1.146 29 D CA 0.586 54.600 54.000 0.023 0.000 0.897 29 D CB 0.081 40.934 40.800 0.087 0.000 1.197 29 D HN 0.197 nan 8.370 nan 0.000 0.432 30 T N 2.931 117.497 114.554 0.020 0.000 2.817 30 T HA 0.166 4.516 4.350 0.000 0.000 0.293 30 T C 0.464 175.249 174.700 0.141 0.000 0.964 30 T CA -0.651 61.477 62.100 0.047 0.000 1.085 30 T CB 0.727 69.601 68.868 0.011 0.000 0.921 30 T HN -0.027 nan 8.240 nan 0.000 0.502 31 K N 2.140 122.610 120.400 0.116 0.000 2.174 31 K HA 0.535 4.856 4.320 0.000 0.000 0.275 31 K C 0.195 176.849 176.600 0.090 0.000 1.015 31 K CA -0.565 55.793 56.287 0.118 0.000 0.933 31 K CB 1.158 33.689 32.500 0.051 0.000 1.025 31 K HN 0.720 nan 8.250 nan 0.000 0.463 32 A N 2.020 124.889 122.820 0.083 0.000 2.488 32 A HA 0.314 4.634 4.320 0.000 0.000 0.249 32 A C 0.029 177.631 177.584 0.029 0.000 1.083 32 A CA -0.001 52.070 52.037 0.057 0.000 0.768 32 A CB -0.185 18.841 19.000 0.044 0.000 1.017 32 A HN 0.710 nan 8.150 nan 0.000 0.496 33 S N 1.433 117.149 115.700 0.025 0.000 2.564 33 S HA 0.843 5.313 4.470 0.000 0.000 0.274 33 S C 0.117 174.727 174.600 0.016 0.000 1.124 33 S CA -0.195 58.016 58.200 0.017 0.000 0.869 33 S CB 1.570 64.780 63.200 0.017 0.000 1.105 33 S HN 1.405 nan 8.310 nan 0.000 0.472 34 G N 0.361 109.170 108.800 0.014 0.000 2.857 34 G HA2 0.776 4.736 3.960 0.000 0.000 0.217 34 G HA3 0.776 4.736 3.960 0.000 0.000 0.217 34 G C -2.975 171.935 174.900 0.018 0.000 1.357 34 G CA -1.844 43.265 45.100 0.015 0.000 1.033 34 G HN 0.618 nan 8.290 nan 0.000 0.571 35 P HA 0.499 nan 4.420 nan 0.000 0.272 35 P C -0.684 176.637 177.300 0.035 0.000 1.240 35 P CA -0.016 63.100 63.100 0.028 0.000 0.791 35 P CB 1.226 32.945 31.700 0.032 0.000 0.978 36 A N 0.629 123.476 122.820 0.045 0.000 2.515 36 A HA 0.621 4.941 4.320 0.000 0.000 0.298 36 A C -1.628 176.015 177.584 0.098 0.000 1.059 36 A CA -0.346 51.725 52.037 0.057 0.000 0.698 36 A CB 1.029 20.048 19.000 0.033 0.000 1.289 36 A HN 0.736 nan 8.150 nan 0.000 0.404 37 H N 0.564 119.635 119.070 0.002 0.000 2.852 37 H HA 0.566 5.122 4.556 0.000 0.000 0.274 37 H C -0.471 174.858 175.328 0.002 0.000 1.321 37 H CA 0.579 56.628 56.048 0.002 0.000 1.582 37 H CB 0.676 30.439 29.762 0.002 0.000 1.699 37 H HN 1.093 nan 8.280 nan 0.000 0.546 38 S N 2.293 118.055 115.700 0.102 0.000 2.727 38 S HA 0.298 4.768 4.470 0.000 0.000 0.278 38 S C 0.028 174.655 174.600 0.044 0.000 1.186 38 S CA -1.113 57.143 58.200 0.094 0.000 0.836 38 S CB 1.711 64.949 63.200 0.062 0.000 1.186 38 S HN 0.495 nan 8.310 nan 0.000 0.499 39 K N 0.351 120.774 120.400 0.039 0.000 2.444 39 K HA 0.179 4.499 4.320 0.000 0.000 0.193 39 K C -0.298 176.310 176.600 0.013 0.000 1.024 39 K CA 0.327 56.627 56.287 0.022 0.000 1.077 39 K CB 0.004 32.518 32.500 0.023 0.000 0.833 39 K HN 0.549 nan 8.250 nan 0.000 0.517 40 E N 1.459 121.668 120.200 0.015 0.000 2.194 40 E HA 0.104 4.454 4.350 0.000 0.000 0.284 40 E C -0.781 175.822 176.600 0.005 0.000 1.035 40 E CA -0.207 56.199 56.400 0.010 0.000 0.836 40 E CB 1.602 31.309 29.700 0.012 0.000 1.070 40 E HN -0.166 nan 8.360 nan 0.000 0.401 41 V N 6.063 125.979 119.914 0.002 0.000 2.260 41 V HA 0.101 4.221 4.120 0.000 0.000 0.263 41 V C -1.316 174.778 176.094 -0.001 0.000 1.036 41 V CA -0.997 61.301 62.300 -0.002 0.000 0.874 41 V CB 0.674 32.494 31.823 -0.005 0.000 1.116 41 V HN 0.657 nan 8.190 nan 0.000 0.454 42 P HA -0.115 nan 4.420 nan 0.000 0.222 42 P C 1.420 178.721 177.300 0.001 0.000 1.147 42 P CA 1.313 64.414 63.100 0.002 0.000 0.790 42 P CB 0.527 32.229 31.700 0.004 0.000 0.780 43 A N -0.411 122.409 122.820 -0.001 0.000 2.066 43 A HA 0.037 4.357 4.320 0.000 0.000 0.218 43 A C 1.459 179.042 177.584 -0.002 0.000 1.157 43 A CA 0.518 52.553 52.037 -0.002 0.000 0.670 43 A CB -0.791 18.206 19.000 -0.004 0.000 0.804 43 A HN 0.188 nan 8.150 nan 0.000 0.453 44 L N -0.875 120.346 121.223 -0.003 0.000 2.343 44 L HA 0.562 4.902 4.340 0.000 0.000 0.275 44 L C 0.410 177.280 176.870 -0.001 0.000 1.056 44 L CA -0.306 54.533 54.840 -0.002 0.000 0.804 44 L CB 1.808 43.865 42.059 -0.004 0.000 1.203 44 L HN 0.232 nan 8.230 nan 0.000 0.440 45 T N 0.904 115.458 114.554 -0.000 0.000 2.648 45 T HA 0.729 5.080 4.350 0.000 0.000 0.304 45 T C -2.000 172.700 174.700 0.001 0.000 1.312 45 T CA -0.185 61.916 62.100 0.001 0.000 1.023 45 T CB 1.706 70.575 68.868 0.002 0.000 1.612 45 T HN 0.632 nan 8.240 nan 0.000 0.487 46 A N 1.706 124.527 122.820 0.002 0.000 2.522 46 A HA 0.568 4.888 4.320 0.000 0.000 0.285 46 A C 0.989 178.575 177.584 0.003 0.000 1.198 46 A CA -0.089 51.949 52.037 0.002 0.000 0.742 46 A CB 0.421 19.422 19.000 0.002 0.000 1.176 46 A HN 1.424 nan 8.150 nan 0.000 0.444 47 V N 0.342 120.257 119.914 0.002 0.000 3.383 47 V HA -0.075 4.045 4.120 0.000 0.000 0.272 47 V C 1.362 177.458 176.094 0.003 0.000 1.181 47 V CA 2.019 64.321 62.300 0.003 0.000 1.171 47 V CB -0.927 30.898 31.823 0.002 0.000 0.800 47 V HN 0.725 nan 8.190 nan 0.000 0.515 48 E N 2.046 122.247 120.200 0.003 0.000 2.204 48 E HA -0.139 4.211 4.350 0.000 0.000 0.195 48 E C 2.378 178.981 176.600 0.005 0.000 0.990 48 E CA 1.824 58.226 56.400 0.003 0.000 0.821 48 E CB -0.620 29.081 29.700 0.003 0.000 0.750 48 E HN 0.937 nan 8.360 nan 0.000 0.477 49 T N -3.474 111.084 114.554 0.006 0.000 2.962 49 T HA 0.023 4.373 4.350 0.000 0.000 0.270 49 T C 1.727 176.433 174.700 0.009 0.000 1.088 49 T CA 0.844 62.949 62.100 0.007 0.000 1.127 49 T CB -0.057 68.816 68.868 0.007 0.000 0.883 49 T HN 0.302 nan 8.240 nan 0.000 0.493 50 G N 0.658 109.463 108.800 0.008 0.000 2.179 50 G HA2 0.114 4.074 3.960 0.000 0.000 0.220 50 G HA3 0.114 4.074 3.960 0.000 0.000 0.220 50 G C 0.119 175.026 174.900 0.012 0.000 0.990 50 G CA -0.180 44.926 45.100 0.010 0.000 0.646 50 G HN 1.171 nan 8.290 nan 0.000 0.517 51 A N -0.146 122.681 122.820 0.010 0.000 2.320 51 A HA 0.870 5.190 4.320 0.000 0.000 0.334 51 A C 0.267 177.857 177.584 0.009 0.000 1.147 51 A CA 0.346 52.389 52.037 0.011 0.000 0.820 51 A CB 1.158 20.164 19.000 0.011 0.000 1.218 51 A HN 0.637 nan 8.150 nan 0.000 0.482 52 T N 1.959 116.519 114.554 0.010 0.000 2.845 52 T HA 0.235 4.585 4.350 0.000 0.000 0.288 52 T C 0.206 174.911 174.700 0.007 0.000 0.980 52 T CA -0.279 61.826 62.100 0.008 0.000 1.071 52 T CB 0.409 69.283 68.868 0.008 0.000 0.941 52 T HN 0.614 nan 8.240 nan 0.000 0.487 53 N N 4.432 123.136 118.700 0.006 0.000 2.431 53 N HA 0.148 4.888 4.740 0.000 0.000 0.265 53 N C -1.792 173.722 175.510 0.006 0.000 1.184 53 N CA -1.808 51.245 53.050 0.005 0.000 0.943 53 N CB 0.689 39.179 38.487 0.004 0.000 1.080 53 N HN 0.316 nan 8.380 nan 0.000 0.477 54 P HA 0.104 nan 4.420 nan 0.000 0.220 54 P C -0.301 177.002 177.300 0.006 0.000 1.778 54 P CA 0.033 63.136 63.100 0.006 0.000 0.912 54 P CB -0.129 31.576 31.700 0.007 0.000 1.861 55 L N 0.486 121.712 121.223 0.005 0.000 2.439 55 L HA 0.593 4.933 4.340 0.000 0.000 0.261 55 L C 0.805 177.678 176.870 0.006 0.000 1.153 55 L CA -0.652 54.192 54.840 0.005 0.000 0.808 55 L CB 0.807 42.869 42.059 0.005 0.000 1.126 55 L HN 0.125 nan 8.230 nan 0.000 0.460 56 A N 1.834 124.658 122.820 0.007 0.000 2.423 56 A HA 0.666 4.986 4.320 0.000 0.000 0.304 56 A C -2.012 175.577 177.584 0.008 0.000 1.104 56 A CA -1.331 50.711 52.037 0.007 0.000 0.757 56 A CB 1.288 20.294 19.000 0.010 0.000 1.313 56 A HN 0.534 nan 8.150 nan 0.000 0.423 57 P HA -0.160 nan 4.420 nan 0.000 0.219 57 P C 1.258 178.563 177.300 0.010 0.000 1.146 57 P CA 2.042 65.147 63.100 0.007 0.000 0.808 57 P CB -0.069 31.634 31.700 0.006 0.000 0.779 58 S N -1.374 114.333 115.700 0.013 0.000 2.603 58 S HA -0.060 4.410 4.470 0.000 0.000 0.229 58 S C 1.387 175.995 174.600 0.012 0.000 0.972 58 S CA 0.573 58.782 58.200 0.014 0.000 0.935 58 S CB -0.770 62.441 63.200 0.019 0.000 0.769 58 S HN 0.091 nan 8.310 nan 0.000 0.536 59 D N 2.005 122.410 120.400 0.010 0.000 2.289 59 D HA 0.016 4.656 4.640 0.000 0.000 0.207 59 D C 1.704 178.008 176.300 0.006 0.000 0.966 59 D CA 1.649 55.654 54.000 0.008 0.000 0.868 59 D CB 0.123 40.927 40.800 0.007 0.000 0.943 59 D HN 0.748 nan 8.370 nan 0.000 0.514 60 T N -2.576 111.982 114.554 0.006 0.000 3.016 60 T HA 0.290 4.640 4.350 0.000 0.000 0.271 60 T C 0.500 175.203 174.700 0.004 0.000 0.968 60 T CA -0.281 61.821 62.100 0.004 0.000 0.891 60 T CB 0.185 69.055 68.868 0.003 0.000 1.149 60 T HN -0.028 nan 8.240 nan 0.000 0.524 61 V N -1.880 118.038 119.914 0.007 0.000 3.181 61 V HA 0.613 4.734 4.120 0.000 0.000 0.308 61 V C -1.435 174.665 176.094 0.010 0.000 1.214 61 V CA -1.454 60.850 62.300 0.007 0.000 1.053 61 V CB 1.971 33.798 31.823 0.006 0.000 1.069 61 V HN 0.159 nan 8.190 nan 0.000 0.441 62 Q N 1.765 121.572 119.800 0.011 0.000 2.288 62 Q HA 0.541 4.881 4.340 0.000 0.000 0.258 62 Q C -0.038 175.970 176.000 0.014 0.000 0.957 62 Q CA 0.001 55.812 55.803 0.013 0.000 0.919 62 Q CB 1.395 30.140 28.738 0.013 0.000 1.185 62 Q HN 1.018 nan 8.270 nan 0.000 0.408 63 T N -0.235 114.330 114.554 0.019 0.000 2.942 63 T HA 0.695 5.045 4.350 0.000 0.000 0.289 63 T C -0.187 174.532 174.700 0.032 0.000 1.044 63 T CA -1.151 60.962 62.100 0.022 0.000 1.023 63 T CB 1.590 70.473 68.868 0.024 0.000 1.123 63 T HN 0.667 nan 8.240 nan 0.000 0.512 64 R N -0.177 120.344 120.500 0.034 0.000 2.700 64 R HA 0.590 4.930 4.340 0.000 0.000 0.253 64 R C -0.507 175.846 176.300 0.089 0.000 1.091 64 R CA -0.901 55.230 56.100 0.052 0.000 1.104 64 R CB 0.219 30.539 30.300 0.033 0.000 1.202 64 R HN 0.748 nan 8.270 nan 0.000 0.532 65 H N 0.085 119.155 119.070 -0.000 0.000 2.646 65 H HA 0.358 4.914 4.556 0.000 0.000 0.325 65 H C -1.220 174.107 175.328 -0.001 0.000 1.075 65 H CA -0.303 55.745 56.048 -0.001 0.000 1.421 65 H CB 0.968 30.730 29.762 -0.000 0.000 1.461 65 H HN 0.325 nan 8.280 nan 0.000 0.525 66 V N 6.398 126.089 119.914 -0.372 0.000 2.577 66 V HA 0.167 4.287 4.120 0.000 0.000 0.303 66 V C -0.525 175.307 176.094 -0.437 0.000 1.042 66 V CA -1.000 61.103 62.300 -0.329 0.000 0.872 66 V CB 1.972 33.713 31.823 -0.137 0.000 0.998 66 V HN 0.613 nan 8.190 nan 0.000 0.423 67 V N 4.539 124.228 119.914 -0.375 0.000 2.405 67 V HA 0.225 4.345 4.120 0.000 0.000 0.264 67 V C 0.270 176.295 176.094 -0.115 0.000 1.048 67 V CA -0.207 61.961 62.300 -0.220 0.000 0.966 67 V CB 1.182 32.923 31.823 -0.136 0.000 1.015 67 V HN 0.924 nan 8.190 nan 0.000 0.477 68 Q N 4.915 124.668 119.800 -0.077 0.000 2.288 68 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 68 Q C 0.636 176.617 176.000 -0.032 0.000 0.957 68 Q CA 0.464 56.238 55.803 -0.048 0.000 0.919 68 Q CB 0.821 29.540 28.738 -0.033 0.000 1.185 68 Q HN 0.588 nan 8.270 nan 0.000 0.408 69 R N 2.487 122.970 120.500 -0.029 0.000 2.446 69 R HA 0.282 4.622 4.340 0.000 0.000 0.254 69 R C 0.010 176.300 176.300 -0.018 0.000 0.918 69 R CA -0.279 55.808 56.100 -0.021 0.000 1.069 69 R CB 0.732 31.019 30.300 -0.021 0.000 1.194 69 R HN 0.455 nan 8.270 nan 0.000 0.534 70 R N 1.203 121.692 120.500 -0.019 0.000 2.738 70 R HA 0.113 4.453 4.340 0.000 0.000 0.268 70 R C 0.231 176.522 176.300 -0.015 0.000 1.062 70 R CA 0.521 56.611 56.100 -0.017 0.000 1.158 70 R CB 0.869 31.158 30.300 -0.018 0.000 1.046 70 R HN 0.062 nan 8.270 nan 0.000 0.493 71 S N 0.291 115.983 115.700 -0.015 0.000 2.651 71 S HA 0.382 4.852 4.470 0.000 0.000 0.279 71 S C -0.141 174.449 174.600 -0.017 0.000 1.148 71 S CA -1.129 57.062 58.200 -0.014 0.000 0.837 71 S CB 2.021 65.214 63.200 -0.012 0.000 1.138 71 S HN 0.625 nan 8.310 nan 0.000 0.478 72 R N 1.200 121.689 120.500 -0.018 0.000 2.702 72 R HA 0.221 4.561 4.340 0.000 0.000 0.314 72 R C 1.487 177.774 176.300 -0.021 0.000 1.152 72 R CA 0.399 56.486 56.100 -0.023 0.000 1.097 72 R CB -0.155 30.129 30.300 -0.028 0.000 1.343 72 R HN 0.818 nan 8.270 nan 0.000 0.575 73 S N 0.397 116.088 115.700 -0.015 0.000 2.383 73 S HA -0.222 4.248 4.470 0.000 0.000 0.229 73 S C 1.644 176.238 174.600 -0.010 0.000 1.030 73 S CA 1.083 59.276 58.200 -0.011 0.000 1.002 73 S CB 0.001 63.196 63.200 -0.009 0.000 0.829 73 S HN 0.425 nan 8.310 nan 0.000 0.467 74 E N 1.054 121.248 120.200 -0.011 0.000 2.479 74 E HA 0.077 4.427 4.350 0.000 0.000 0.193 74 E C 0.547 177.147 176.600 0.000 0.000 1.049 74 E CA 0.456 56.853 56.400 -0.005 0.000 0.870 74 E CB 0.175 29.871 29.700 -0.007 0.000 0.944 74 E HN 0.764 nan 8.360 nan 0.000 0.492 75 S N -0.499 115.190 115.700 -0.019 0.000 2.664 75 S HA 0.050 4.520 4.470 0.000 0.000 0.245 75 S C 0.580 175.145 174.600 -0.058 0.000 1.019 75 S CA -0.442 57.731 58.200 -0.045 0.000 0.996 75 S CB 0.043 63.192 63.200 -0.084 0.000 0.878 75 S HN 0.141 nan 8.310 nan 0.000 0.493 76 T N 0.372 114.912 114.554 -0.024 0.000 2.855 76 T HA 0.274 4.624 4.350 0.000 0.000 0.314 76 T C 1.501 176.204 174.700 0.005 0.000 1.077 76 T CA -0.665 61.422 62.100 -0.020 0.000 1.095 76 T CB 0.146 69.011 68.868 -0.005 0.000 0.987 76 T HN 0.007 nan 8.240 nan 0.000 0.546 77 I N 0.564 121.137 120.570 0.004 0.000 2.208 77 I HA -0.130 4.040 4.170 0.000 0.000 0.245 77 I C 2.559 178.807 176.117 0.219 0.000 1.097 77 I CA 1.653 63.013 61.300 0.100 0.000 1.363 77 I CB -1.509 36.491 38.000 -0.000 0.000 1.051 77 I HN 0.826 nan 8.210 nan 0.000 0.413 78 E N 1.144 121.414 120.200 0.117 0.000 2.051 78 E HA -0.153 4.197 4.350 0.000 0.000 0.192 78 E C 2.332 178.991 176.600 0.098 0.000 0.991 78 E CA 1.823 58.289 56.400 0.109 0.000 0.799 78 E CB -0.060 29.674 29.700 0.057 0.000 0.748 78 E HN 0.305 nan 8.360 nan 0.000 0.449 79 S N -0.346 115.392 115.700 0.064 0.000 2.423 79 S HA -0.078 4.392 4.470 0.000 0.000 0.231 79 S C 1.527 176.149 174.600 0.036 0.000 1.014 79 S CA 0.713 58.934 58.200 0.036 0.000 0.965 79 S CB -0.395 62.818 63.200 0.021 0.000 0.785 79 S HN 0.370 nan 8.310 nan 0.000 0.495 80 F N 1.197 121.054 119.950 -0.155 0.000 2.234 80 F HA 0.058 4.585 4.527 0.000 0.000 0.299 80 F C 1.117 176.661 175.800 -0.427 0.000 1.087 80 F CA 0.946 58.749 58.000 -0.328 0.000 1.340 80 F CB -0.175 38.547 39.000 -0.464 0.000 1.031 80 F HN 0.138 nan 8.300 nan 0.000 0.500 81 F N -0.120 119.792 119.950 -0.064 0.000 2.727 81 F HA 0.385 4.912 4.527 0.000 0.000 0.302 81 F C 1.582 177.264 175.800 -0.197 0.000 1.097 81 F CA 0.215 58.095 58.000 -0.199 0.000 1.330 81 F CB -0.686 38.224 39.000 -0.150 0.000 1.084 81 F HN -0.053 nan 8.300 nan 0.000 0.578 82 A N 1.323 124.134 122.820 -0.015 0.000 3.074 82 A HA 0.390 4.710 4.320 0.000 0.000 0.251 82 A C 0.374 177.910 177.584 -0.080 0.000 1.695 82 A CA 0.006 52.016 52.037 -0.046 0.000 1.343 82 A CB -0.682 18.299 19.000 -0.032 0.000 1.078 82 A HN 0.008 nan 8.150 nan 0.000 0.644 83 R N -0.230 120.212 120.500 -0.097 0.000 2.651 83 R HA 0.426 4.766 4.340 0.000 0.000 0.278 83 R C -0.032 176.210 176.300 -0.097 0.000 1.010 83 R CA -0.372 55.667 56.100 -0.102 0.000 0.896 83 R CB 1.686 31.915 30.300 -0.119 0.000 1.211 83 R HN 0.412 nan 8.270 nan 0.000 0.456 84 G N 0.659 109.408 108.800 -0.085 0.000 2.364 84 G HA2 0.485 4.445 3.960 0.000 0.000 0.267 84 G HA3 0.485 4.445 3.960 0.000 0.000 0.267 84 G C -0.563 174.361 174.900 0.040 0.000 1.233 84 G CA -0.144 44.930 45.100 -0.044 0.000 0.885 84 G HN 0.565 nan 8.290 nan 0.000 0.490 85 A N 2.115 124.944 122.820 0.016 0.000 2.342 85 A HA 0.522 4.842 4.320 0.000 0.000 0.323 85 A C 0.157 177.698 177.584 -0.072 0.000 1.125 85 A CA -0.564 51.478 52.037 0.009 0.000 0.785 85 A CB 1.087 20.049 19.000 -0.063 0.000 1.221 85 A HN 1.016 nan 8.150 nan 0.000 0.463 86 C N 3.079 122.285 119.300 -0.157 0.000 2.648 86 C HA 0.381 4.841 4.460 0.000 0.000 0.415 86 C C 1.540 176.336 174.990 -0.323 0.000 1.366 86 C CA 0.558 59.256 59.018 -0.533 0.000 1.756 86 C CB -1.041 26.423 27.740 -0.459 0.000 2.549 86 C HN 1.123 nan 8.230 nan 0.000 0.597 87 V N 3.309 123.004 119.914 -0.365 0.000 3.556 87 V HA 0.625 4.745 4.120 0.000 0.000 0.287 87 V C 0.523 176.461 176.094 -0.261 0.000 1.422 87 V CA 0.711 62.899 62.300 -0.186 0.000 1.038 87 V CB -0.833 30.971 31.823 -0.032 0.000 0.850 87 V HN 1.240 nan 8.190 nan 0.000 0.437 88 A N 0.264 122.787 122.820 -0.495 0.000 2.594 88 A HA 0.834 5.154 4.320 0.000 0.000 0.296 88 A C -1.416 175.864 177.584 -0.506 0.000 1.061 88 A CA -0.476 51.175 52.037 -0.642 0.000 0.689 88 A CB 1.430 19.524 19.000 -1.509 0.000 1.280 88 A HN 0.298 nan 8.150 nan 0.000 0.406 89 I N 2.266 122.619 120.570 -0.361 0.000 2.439 89 I HA 0.402 4.572 4.170 0.000 0.000 0.283 89 I C -0.967 175.035 176.117 -0.191 0.000 1.023 89 I CA -0.200 60.957 61.300 -0.238 0.000 1.100 89 I CB 1.545 39.456 38.000 -0.148 0.000 1.238 89 I HN 0.490 nan 8.210 nan 0.000 0.445 90 I N 5.527 126.002 120.570 -0.158 0.000 2.377 90 I HA 0.343 4.513 4.170 0.000 0.000 0.293 90 I C -0.003 176.099 176.117 -0.025 0.000 0.987 90 I CA -0.470 60.785 61.300 -0.075 0.000 1.185 90 I CB 1.878 39.851 38.000 -0.045 0.000 1.341 90 I HN 0.597 nan 8.210 nan 0.000 0.455 91 E N 5.787 125.985 120.200 -0.003 0.000 2.166 91 E HA 0.608 4.958 4.350 0.000 0.000 0.275 91 E C -1.694 174.922 176.600 0.027 0.000 0.941 91 E CA -0.578 55.827 56.400 0.008 0.000 0.784 91 E CB 2.432 32.130 29.700 -0.004 0.000 1.115 91 E HN 0.399 nan 8.360 nan 0.000 0.399 92 V N 4.253 124.195 119.914 0.047 0.000 2.808 92 V HA 0.365 4.485 4.120 0.000 0.000 0.308 92 V C -1.638 174.472 176.094 0.028 0.000 1.099 92 V CA -0.684 61.647 62.300 0.053 0.000 0.920 92 V CB 2.183 34.077 31.823 0.119 0.000 1.014 92 V HN 0.752 nan 8.190 nan 0.000 0.425 93 D N 3.887 124.275 120.400 -0.020 0.000 2.272 93 D HA 0.400 5.040 4.640 0.000 0.000 0.247 93 D C -0.735 175.493 176.300 -0.121 0.000 0.990 93 D CA -0.180 53.786 54.000 -0.057 0.000 0.931 93 D CB 1.906 42.668 40.800 -0.063 0.000 1.195 93 D HN 0.678 nan 8.370 nan 0.000 0.477 94 N N 0.969 119.589 118.700 -0.134 0.000 2.540 94 N HA 0.210 4.950 4.740 0.000 0.000 0.275 94 N C -1.284 174.148 175.510 -0.131 0.000 1.053 94 N CA -0.304 52.628 53.050 -0.196 0.000 0.876 94 N CB 1.434 39.798 38.487 -0.205 0.000 1.284 94 N HN 0.494 nan 8.380 nan 0.000 0.518 95 E N 1.754 121.855 120.200 -0.164 0.000 2.454 95 E HA 0.110 4.460 4.350 0.000 0.000 0.279 95 E C -1.251 175.171 176.600 -0.297 0.000 1.029 95 E CA -0.936 55.386 56.400 -0.131 0.000 0.831 95 E CB 1.225 30.858 29.700 -0.111 0.000 1.405 95 E HN 0.312 nan 8.360 nan 0.000 0.463 96 Q N 0.929 120.442 119.800 -0.479 0.000 2.263 96 Q HA 0.114 4.454 4.340 0.000 0.000 0.289 96 Q C -1.948 173.810 176.000 -0.404 0.000 1.061 96 Q CA -1.411 53.872 55.803 -0.867 0.000 0.927 96 Q CB 0.227 28.597 28.738 -0.612 0.000 1.154 96 Q HN 0.212 nan 8.270 nan 0.000 0.378 97 P HA -0.021 nan 4.420 nan 0.000 0.264 97 P C -0.736 176.525 177.300 -0.064 0.000 1.236 97 P CA 0.166 63.208 63.100 -0.097 0.000 0.811 97 P CB 0.494 32.224 31.700 0.050 0.000 0.840 98 T N -0.765 113.758 114.554 -0.052 0.000 2.880 98 T HA 0.209 4.559 4.350 0.000 0.000 0.279 98 T C 1.238 175.942 174.700 0.008 0.000 0.990 98 T CA -0.176 61.907 62.100 -0.027 0.000 0.938 98 T CB 0.585 69.433 68.868 -0.033 0.000 1.206 98 T HN 0.131 nan 8.240 nan 0.000 0.573 99 T N -0.481 114.079 114.554 0.011 0.000 3.088 99 T HA 0.123 4.474 4.350 0.000 0.000 0.259 99 T C 1.084 175.798 174.700 0.023 0.000 1.122 99 T CA -0.018 62.096 62.100 0.024 0.000 1.095 99 T CB -0.519 68.361 68.868 0.020 0.000 0.930 99 T HN 0.652 nan 8.240 nan 0.000 0.508 100 R N 0.392 120.899 120.500 0.012 0.000 2.517 100 R HA 0.721 5.061 4.340 0.000 0.000 0.250 100 R C 0.061 176.370 176.300 0.014 0.000 1.213 100 R CA -0.583 55.523 56.100 0.011 0.000 1.146 100 R CB 0.277 30.578 30.300 0.001 0.000 1.279 100 R HN 0.044 nan 8.270 nan 0.000 0.597 101 A N 0.874 123.699 122.820 0.008 0.000 2.454 101 A HA 0.205 4.525 4.320 0.000 0.000 0.260 101 A C -0.386 177.191 177.584 -0.011 0.000 1.106 101 A CA -0.234 51.804 52.037 0.002 0.000 0.780 101 A CB 0.290 19.287 19.000 -0.004 0.000 1.044 101 A HN 0.712 nan 8.150 nan 0.000 0.498 102 Q N 0.695 120.485 119.800 -0.016 0.000 2.892 102 Q HA 0.479 4.819 4.340 0.000 0.000 0.307 102 Q C -0.789 175.176 176.000 -0.058 0.000 1.039 102 Q CA -0.875 54.909 55.803 -0.032 0.000 0.792 102 Q CB 1.835 30.558 28.738 -0.025 0.000 1.504 102 Q HN 0.687 nan 8.270 nan 0.000 0.487 103 K N 1.254 121.616 120.400 -0.063 0.000 3.202 103 K HA 0.304 4.624 4.320 0.000 0.000 0.206 103 K C 0.560 177.128 176.600 -0.053 0.000 1.142 103 K CA 0.063 56.301 56.287 -0.082 0.000 0.979 103 K CB 0.395 32.862 32.500 -0.057 0.000 0.863 103 K HN 0.399 nan 8.250 nan 0.000 0.479 104 L N 0.665 121.878 121.223 -0.018 0.000 2.376 104 L HA 0.025 4.365 4.340 0.000 0.000 0.219 104 L C 0.499 177.501 176.870 0.220 0.000 1.133 104 L CA 0.959 55.799 54.840 -0.001 0.000 0.816 104 L CB -0.268 41.758 42.059 -0.055 0.000 0.933 104 L HN 0.246 nan 8.230 nan 0.000 0.449 105 F N -1.953 118.074 119.950 0.128 0.000 2.645 105 F HA 0.818 5.345 4.527 0.000 0.000 0.310 105 F C -0.824 175.089 175.800 0.188 0.000 1.102 105 F CA -1.447 56.670 58.000 0.195 0.000 0.952 105 F CB 1.021 40.245 39.000 0.373 0.000 1.326 105 F HN -0.307 nan 8.300 nan 0.000 0.456 106 A N 2.825 125.752 122.820 0.178 0.000 2.498 106 A HA 0.880 5.200 4.320 0.000 0.000 0.298 106 A C -1.440 176.274 177.584 0.217 0.000 1.075 106 A CA -0.958 51.110 52.037 0.051 0.000 0.714 106 A CB 1.819 20.867 19.000 0.081 0.000 1.299 106 A HN 0.860 nan 8.150 nan 0.000 0.407 107 M N 1.097 120.799 119.600 0.169 0.000 2.395 107 M HA 0.439 4.919 4.480 0.000 0.000 0.307 107 M C -1.447 175.006 176.300 0.255 0.000 1.091 107 M CA -0.024 55.411 55.300 0.226 0.000 0.919 107 M CB 2.260 34.967 32.600 0.178 0.000 1.662 107 M HN 0.795 nan 8.290 nan 0.000 0.440 108 W N 3.940 125.288 121.300 0.080 0.000 2.683 108 W HA 0.551 5.211 4.660 0.000 0.000 0.329 108 W C -0.935 175.625 176.519 0.068 0.000 1.037 108 W CA -0.834 56.548 57.345 0.061 0.000 1.232 108 W CB 1.005 30.507 29.460 0.070 0.000 1.390 108 W HN 0.594 nan 8.180 nan 0.000 0.465 109 R N 6.382 126.595 120.500 -0.479 0.000 2.316 109 R HA 0.309 4.649 4.340 0.000 0.000 0.314 109 R C 0.000 175.625 176.300 -1.126 0.000 1.069 109 R CA -0.289 55.484 56.100 -0.545 0.000 0.959 109 R CB 0.222 30.326 30.300 -0.327 0.000 0.987 109 R HN 0.653 nan 8.270 nan 0.000 0.446 110 I N 3.864 123.922 120.570 -0.854 0.000 2.598 110 I HA 0.027 4.197 4.170 0.000 0.000 0.284 110 I C 0.630 176.432 176.117 -0.525 0.000 1.140 110 I CA 0.955 61.657 61.300 -0.997 0.000 1.420 110 I CB 1.001 38.848 38.000 -0.255 0.000 1.387 110 I HN 0.660 nan 8.210 nan 0.000 0.553 111 T N 4.689 118.990 114.554 -0.422 0.000 2.775 111 T HA 0.312 4.662 4.350 0.000 0.000 0.320 111 T C -0.247 174.495 174.700 0.069 0.000 1.597 111 T CA -0.557 61.443 62.100 -0.168 0.000 1.022 111 T CB 0.835 69.551 68.868 -0.254 0.000 1.485 111 T HN 0.444 nan 8.240 nan 0.000 0.494 112 Y N 0.754 121.073 120.300 0.031 0.000 2.507 112 Y HA 0.579 5.129 4.550 0.000 0.000 0.254 112 Y C 1.325 177.195 175.900 -0.049 0.000 1.171 112 Y CA -0.340 57.761 58.100 0.001 0.000 1.238 112 Y CB -0.084 38.335 38.460 -0.069 0.000 1.148 112 Y HN 0.417 nan 8.280 nan 0.000 0.525 113 K N 0.431 120.676 120.400 -0.259 0.000 2.387 113 K HA 0.043 4.363 4.320 0.000 0.000 0.198 113 K C 0.211 176.741 176.600 -0.118 0.000 1.022 113 K CA 0.249 56.393 56.287 -0.238 0.000 1.128 113 K CB 0.227 32.506 32.500 -0.367 0.000 0.853 113 K HN 0.233 nan 8.250 nan 0.000 0.523 114 D N 0.880 121.277 120.400 -0.004 0.000 2.323 114 D HA -0.054 4.586 4.640 0.000 0.000 0.209 114 D C 0.932 177.236 176.300 0.008 0.000 0.973 114 D CA 0.876 54.895 54.000 0.032 0.000 0.874 114 D CB 0.370 41.255 40.800 0.140 0.000 0.930 114 D HN 0.258 nan 8.370 nan 0.000 0.521 115 T N -2.516 112.039 114.554 0.002 0.000 2.927 115 T HA 0.453 4.804 4.350 0.000 0.000 0.286 115 T C 1.250 175.948 174.700 -0.005 0.000 1.040 115 T CA -0.560 61.539 62.100 -0.003 0.000 1.010 115 T CB 1.975 70.831 68.868 -0.021 0.000 1.177 115 T HN -0.144 nan 8.240 nan 0.000 0.546 116 V N -1.762 118.174 119.914 0.037 0.000 3.379 116 V HA 0.165 4.285 4.120 0.000 0.000 0.249 116 V C 2.252 178.422 176.094 0.127 0.000 1.184 116 V CA 0.340 62.695 62.300 0.092 0.000 1.106 116 V CB -1.044 30.918 31.823 0.231 0.000 0.826 116 V HN 0.827 nan 8.190 nan 0.000 0.465 117 Q N 0.235 120.083 119.800 0.080 0.000 2.046 117 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 117 Q C 2.219 178.252 176.000 0.055 0.000 0.975 117 Q CA 2.052 57.897 55.803 0.070 0.000 0.836 117 Q CB -0.212 28.542 28.738 0.028 0.000 0.896 117 Q HN 0.596 nan 8.270 nan 0.000 0.428 118 L N 0.930 122.165 121.223 0.020 0.000 2.109 118 L HA -0.119 4.221 4.340 0.000 0.000 0.207 118 L C 2.357 179.231 176.870 0.006 0.000 1.086 118 L CA 1.582 56.419 54.840 -0.005 0.000 0.760 118 L CB -0.457 41.569 42.059 -0.055 0.000 0.910 118 L HN 0.048 nan 8.230 nan 0.000 0.437 119 R N -0.438 120.089 120.500 0.046 0.000 2.113 119 R HA -0.257 4.083 4.340 0.000 0.000 0.244 119 R C 2.577 178.959 176.300 0.137 0.000 1.142 119 R CA 2.153 58.296 56.100 0.072 0.000 0.953 119 R CB -0.347 29.951 30.300 -0.003 0.000 0.860 119 R HN 0.372 nan 8.270 nan 0.000 0.438 120 R N 0.407 121.052 120.500 0.243 0.000 2.092 120 R HA -0.100 4.240 4.340 0.000 0.000 0.231 120 R C 1.964 178.476 176.300 0.354 0.000 1.119 120 R CA 1.640 57.934 56.100 0.322 0.000 0.970 120 R CB 0.070 30.550 30.300 0.300 0.000 0.864 120 R HN 0.220 nan 8.270 nan 0.000 0.440 121 K N 0.171 120.788 120.400 0.361 0.000 2.062 121 K HA -0.078 4.242 4.320 0.000 0.000 0.205 121 K C 2.097 179.159 176.600 0.771 0.000 1.051 121 K CA 1.127 57.740 56.287 0.543 0.000 0.941 121 K CB -0.079 32.480 32.500 0.099 0.000 0.719 121 K HN 0.167 nan 8.250 nan 0.000 0.440 122 L N 1.212 122.742 121.223 0.511 0.000 2.083 122 L HA -0.168 4.172 4.340 0.000 0.000 0.209 122 L C 1.586 178.739 176.870 0.471 0.000 1.083 122 L CA 1.247 56.317 54.840 0.384 0.000 0.752 122 L CB -0.229 41.597 42.059 -0.388 0.000 0.899 122 L HN 0.196 nan 8.230 nan 0.000 0.433 123 E N -0.618 119.796 120.200 0.356 0.000 2.438 123 E HA -0.080 4.270 4.350 0.000 0.000 0.192 123 E C 1.313 178.095 176.600 0.303 0.000 1.110 123 E CA 0.024 56.702 56.400 0.464 0.000 0.893 123 E CB 0.033 30.003 29.700 0.449 0.000 0.990 123 E HN 0.391 nan 8.360 nan 0.000 0.490 124 F N -0.151 119.843 119.950 0.074 0.000 2.748 124 F HA 0.041 4.568 4.527 0.000 0.000 0.299 124 F C 0.282 175.648 175.800 -0.724 0.000 1.154 124 F CA 0.639 58.400 58.000 -0.398 0.000 1.446 124 F CB 0.281 38.837 39.000 -0.740 0.000 1.112 124 F HN -0.091 nan 8.300 nan 0.000 0.584 125 F N -1.977 118.290 119.950 0.527 0.000 2.588 125 F HA 0.291 4.819 4.527 0.000 0.000 0.314 125 F C 1.166 177.189 175.800 0.371 0.000 1.069 125 F CA -1.081 57.156 58.000 0.394 0.000 0.931 125 F CB 0.984 40.221 39.000 0.394 0.000 1.260 125 F HN -0.454 nan 8.300 nan 0.000 0.465 126 T N -0.389 114.334 114.554 0.281 0.000 2.851 126 T HA 0.002 4.352 4.350 0.000 0.000 0.262 126 T C -0.526 173.960 174.700 -0.358 0.000 1.043 126 T CA 1.356 63.433 62.100 -0.038 0.000 1.140 126 T CB -0.170 68.435 68.868 -0.438 0.000 0.872 126 T HN 0.308 nan 8.240 nan 0.000 0.446 127 Y N 0.746 121.141 120.300 0.159 0.000 2.545 127 Y HA 0.617 5.167 4.550 0.000 0.000 0.348 127 Y C 0.043 176.034 175.900 0.151 0.000 1.002 127 Y CA -1.721 56.414 58.100 0.059 0.000 1.039 127 Y CB 1.890 40.426 38.460 0.125 0.000 1.271 127 Y HN 0.031 nan 8.280 nan 0.000 0.467 128 S N 1.474 117.362 115.700 0.314 0.000 2.607 128 S HA 0.836 5.306 4.470 0.000 0.000 0.273 128 S C -1.441 173.304 174.600 0.241 0.000 1.148 128 S CA -1.182 57.241 58.200 0.371 0.000 0.833 128 S CB 2.896 66.402 63.200 0.510 0.000 1.130 128 S HN 0.739 nan 8.310 nan 0.000 0.470 129 R N 0.643 121.213 120.500 0.117 0.000 2.533 129 R HA 0.690 5.030 4.340 0.000 0.000 0.288 129 R C -1.956 174.312 176.300 -0.054 0.000 1.039 129 R CA -0.675 55.268 56.100 -0.261 0.000 0.909 129 R CB 1.026 31.220 30.300 -0.177 0.000 1.195 129 R HN 0.809 nan 8.270 nan 0.000 0.438 130 F N -0.316 119.738 119.950 0.173 0.000 2.741 130 F HA 0.486 5.013 4.527 0.000 0.000 0.311 130 F C -1.329 174.618 175.800 0.245 0.000 1.149 130 F CA -1.371 56.723 58.000 0.157 0.000 0.930 130 F CB 0.765 39.804 39.000 0.064 0.000 1.312 130 F HN 0.194 nan 8.300 nan 0.000 0.450 131 D N 1.160 121.832 120.400 0.454 0.000 2.340 131 D HA 0.527 5.167 4.640 0.000 0.000 0.251 131 D C -1.012 175.478 176.300 0.317 0.000 1.080 131 D CA -0.089 54.121 54.000 0.351 0.000 0.971 131 D CB 1.870 42.848 40.800 0.296 0.000 1.137 131 D HN 0.607 nan 8.370 nan 0.000 0.475 132 M N 1.057 120.789 119.600 0.221 0.000 2.263 132 M HA 0.184 4.664 4.480 0.000 0.000 0.295 132 M C -1.052 175.269 176.300 0.035 0.000 1.028 132 M CA -0.460 54.882 55.300 0.071 0.000 0.921 132 M CB 1.815 34.471 32.600 0.094 0.000 1.601 132 M HN 0.187 nan 8.290 nan 0.000 0.440 133 E N 3.709 123.853 120.200 -0.094 0.000 2.174 133 E HA 0.408 4.758 4.350 0.000 0.000 0.282 133 E C -1.716 174.802 176.600 -0.137 0.000 0.992 133 E CA -0.310 56.074 56.400 -0.027 0.000 0.803 133 E CB 0.798 30.462 29.700 -0.062 0.000 1.090 133 E HN 0.624 nan 8.360 nan 0.000 0.396 134 F N 2.183 122.075 119.950 -0.096 0.000 2.444 134 F HA 0.310 4.837 4.527 0.000 0.000 0.342 134 F C 0.190 175.788 175.800 -0.337 0.000 1.121 134 F CA -0.428 57.409 58.000 -0.271 0.000 0.997 134 F CB 2.175 40.973 39.000 -0.337 0.000 1.130 134 F HN 0.197 nan 8.300 nan 0.000 0.454 135 T N 4.090 118.501 114.554 -0.239 0.000 2.829 135 T HA 0.568 4.918 4.350 0.000 0.000 0.280 135 T C -1.005 173.517 174.700 -0.297 0.000 0.999 135 T CA -0.499 61.510 62.100 -0.152 0.000 0.983 135 T CB 0.684 69.510 68.868 -0.071 0.000 0.968 135 T HN 0.135 nan 8.240 nan 0.000 0.446 136 F N 1.691 121.653 119.950 0.020 0.000 2.402 136 F HA 0.527 5.054 4.527 0.000 0.000 0.355 136 F C -0.042 175.650 175.800 -0.180 0.000 1.123 136 F CA -1.061 56.897 58.000 -0.070 0.000 1.021 136 F CB 1.278 40.178 39.000 -0.168 0.000 1.160 136 F HN 0.178 nan 8.300 nan 0.000 0.451 137 V N 4.833 124.770 119.914 0.038 0.000 2.370 137 V HA 0.492 4.612 4.120 0.000 0.000 0.279 137 V C -0.342 175.678 176.094 -0.124 0.000 1.029 137 V CA -0.718 61.548 62.300 -0.056 0.000 0.870 137 V CB 1.630 33.480 31.823 0.046 0.000 0.984 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 V N 4.686 124.461 119.914 -0.232 0.000 2.448 138 V HA 0.677 4.797 4.120 0.000 0.000 0.295 138 V C 0.137 176.234 176.094 0.006 0.000 1.025 138 V CA -0.391 61.785 62.300 -0.207 0.000 0.859 138 V CB 2.142 33.690 31.823 -0.457 0.000 0.988 138 V HN 1.013 nan 8.190 nan 0.000 0.431 139 T N 1.688 116.298 114.554 0.095 0.000 2.893 139 T HA 0.933 5.283 4.350 0.000 0.000 0.291 139 T C -0.470 174.354 174.700 0.207 0.000 1.028 139 T CA -0.603 61.629 62.100 0.220 0.000 0.995 139 T CB 2.237 71.162 68.868 0.094 0.000 1.051 139 T HN 1.072 nan 8.240 nan 0.000 0.470 140 A N 2.409 125.335 122.820 0.176 0.000 2.527 140 A HA 0.941 5.261 4.320 0.000 0.000 0.293 140 A C -0.958 176.553 177.584 -0.121 0.000 1.117 140 A CA -1.016 50.973 52.037 -0.080 0.000 0.723 140 A CB 1.519 20.281 19.000 -0.397 0.000 1.313 140 A HN 1.180 nan 8.150 nan 0.000 0.411 141 N N -0.430 118.164 118.700 -0.176 0.000 2.708 141 N HA 0.506 5.246 4.740 0.000 0.000 0.257 141 N C -1.614 173.769 175.510 -0.210 0.000 1.373 141 N CA -0.486 52.462 53.050 -0.171 0.000 0.843 141 N CB 0.852 39.325 38.487 -0.023 0.000 1.503 141 N HN 0.288 nan 8.380 nan 0.000 0.504 142 F N 0.208 120.165 119.950 0.012 0.000 2.380 142 F HA 0.334 4.861 4.527 0.000 0.000 0.325 142 F C 2.121 177.926 175.800 0.008 0.000 1.136 142 F CA -0.030 57.977 58.000 0.012 0.000 1.171 142 F CB 1.356 40.376 39.000 0.035 0.000 1.230 142 F HN 0.727 nan 8.300 nan 0.000 0.554 143 T N -2.964 111.726 114.554 0.227 0.000 2.969 143 T HA 0.252 4.602 4.350 0.000 0.000 0.250 143 T C 0.159 174.912 174.700 0.088 0.000 1.021 143 T CA -0.100 62.070 62.100 0.116 0.000 1.003 143 T CB -0.051 68.858 68.868 0.068 0.000 1.040 143 T HN 0.349 nan 8.240 nan 0.000 0.492 144 N N 0.833 119.583 118.700 0.083 0.000 2.284 144 N HA 0.630 5.370 4.740 0.000 0.000 0.300 144 N C 1.065 176.561 175.510 -0.023 0.000 1.047 144 N CA 0.001 53.062 53.050 0.019 0.000 0.821 144 N CB 1.909 40.395 38.487 -0.003 0.000 1.337 144 N HN 0.173 nan 8.380 nan 0.000 0.482 145 A N 2.089 124.895 122.820 -0.023 0.000 1.971 145 A HA -0.203 4.117 4.320 0.000 0.000 0.222 145 A C 0.405 177.938 177.584 -0.085 0.000 1.182 145 A CA 1.729 53.744 52.037 -0.037 0.000 0.649 145 A CB -0.472 18.514 19.000 -0.023 0.000 0.818 145 A HN 0.849 nan 8.150 nan 0.000 0.458 146 N N -3.055 115.578 118.700 -0.111 0.000 5.094 146 N HA 0.205 4.946 4.740 0.000 0.000 0.159 146 N C -2.005 173.399 175.510 -0.176 0.000 1.016 146 N CA -0.262 52.677 53.050 -0.184 0.000 1.158 146 N CB 0.539 38.941 38.487 -0.142 0.000 1.540 146 N HN 0.179 nan 8.380 nan 0.000 0.969 147 N N 1.927 120.480 118.700 -0.246 0.000 2.687 147 N HA 0.481 5.221 4.740 0.000 0.000 0.275 147 N C 0.099 175.434 175.510 -0.291 0.000 1.789 147 N CA 0.154 53.090 53.050 -0.191 0.000 0.806 147 N CB 1.354 39.774 38.487 -0.111 0.000 1.256 147 N HN 0.862 nan 8.380 nan 0.000 0.500 148 G N 0.210 108.744 108.800 -0.444 0.000 2.601 148 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 148 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 148 G C -0.726 173.443 174.900 -1.218 0.000 1.294 148 G CA -0.257 44.447 45.100 -0.660 0.000 0.912 148 G HN 0.418 nan 8.290 nan 0.000 0.574 149 H N -0.799 118.239 119.070 -0.054 0.000 3.690 149 H HA 0.836 5.392 4.556 0.000 0.000 0.330 149 H C 0.564 175.980 175.328 0.146 0.000 1.693 149 H CA 0.203 56.268 56.048 0.028 0.000 1.349 149 H CB 1.199 30.989 29.762 0.046 0.000 1.539 149 H HN 1.480 nan 8.280 nan 0.000 0.757 150 A N 0.798 123.838 122.820 0.367 0.000 2.486 150 A HA 0.561 4.882 4.320 0.000 0.000 0.300 150 A C -0.991 176.662 177.584 0.116 0.000 1.048 150 A CA -0.570 51.580 52.037 0.189 0.000 0.696 150 A CB 1.169 20.266 19.000 0.162 0.000 1.278 150 A HN 0.407 nan 8.150 nan 0.000 0.405 151 L N 0.963 122.211 121.223 0.043 0.000 2.416 151 L HA 0.334 4.674 4.340 0.000 0.000 0.262 151 L C 0.646 177.513 176.870 -0.005 0.000 1.093 151 L CA -0.971 53.885 54.840 0.026 0.000 0.801 151 L CB 0.899 42.965 42.059 0.011 0.000 1.191 151 L HN 0.877 nan 8.230 nan 0.000 0.459 152 N N 1.329 120.036 118.700 0.012 0.000 2.357 152 N HA -0.049 4.691 4.740 0.000 0.000 0.257 152 N C -0.785 174.719 175.510 -0.010 0.000 1.250 152 N CA 0.468 53.532 53.050 0.024 0.000 0.862 152 N CB 0.438 38.965 38.487 0.067 0.000 1.066 152 N HN 0.410 nan 8.380 nan 0.000 0.468 153 Q N 1.089 120.869 119.800 -0.033 0.000 2.230 153 Q HA 0.438 4.778 4.340 0.000 0.000 0.248 153 Q C -0.775 175.186 176.000 -0.065 0.000 0.915 153 Q CA -0.774 54.948 55.803 -0.135 0.000 0.900 153 Q CB 1.635 30.173 28.738 -0.334 0.000 1.229 153 Q HN 0.306 nan 8.270 nan 0.000 0.439 154 V N 2.687 122.517 119.914 -0.140 0.000 2.513 154 V HA 0.353 4.473 4.120 0.000 0.000 0.299 154 V C -1.155 174.876 176.094 -0.105 0.000 1.035 154 V CA -0.687 61.620 62.300 0.013 0.000 0.889 154 V CB 0.830 32.697 31.823 0.073 0.000 0.988 154 V HN 0.597 nan 8.190 nan 0.000 0.440 155 Y N 2.486 122.885 120.300 0.165 0.000 2.409 155 Y HA 0.564 5.115 4.550 0.000 0.000 0.339 155 Y C 0.224 176.137 175.900 0.021 0.000 1.033 155 Y CA -0.578 57.593 58.100 0.119 0.000 1.094 155 Y CB 1.611 40.180 38.460 0.182 0.000 1.210 155 Y HN 0.554 nan 8.280 nan 0.000 0.456 156 Q N 3.480 123.287 119.800 0.011 0.000 2.322 156 Q HA 0.607 4.947 4.340 0.000 0.000 0.265 156 Q C -1.614 174.337 176.000 -0.082 0.000 0.985 156 Q CA -0.514 55.116 55.803 -0.289 0.000 0.849 156 Q CB 0.973 29.485 28.738 -0.376 0.000 1.274 156 Q HN 0.760 nan 8.270 nan 0.000 0.449 157 I N 4.934 125.410 120.570 -0.158 0.000 2.359 157 I HA 0.325 4.495 4.170 0.000 0.000 0.284 157 I C -0.411 175.668 176.117 -0.064 0.000 1.018 157 I CA -0.395 60.855 61.300 -0.083 0.000 1.173 157 I CB 1.438 39.252 38.000 -0.311 0.000 1.326 157 I HN 0.593 nan 8.210 nan 0.000 0.462 158 M N 6.873 126.510 119.600 0.061 0.000 2.268 158 M HA 0.379 4.859 4.480 0.000 0.000 0.344 158 M C -1.401 174.939 176.300 0.066 0.000 1.106 158 M CA -0.693 54.620 55.300 0.023 0.000 1.010 158 M CB 1.535 34.117 32.600 -0.029 0.000 1.649 158 M HN 0.494 nan 8.290 nan 0.000 0.443 159 Y N 6.252 126.510 120.300 -0.070 0.000 2.336 159 Y HA 0.492 5.042 4.550 0.000 0.000 0.335 159 Y C -1.294 174.560 175.900 -0.076 0.000 1.046 159 Y CA -0.891 57.173 58.100 -0.060 0.000 1.198 159 Y CB 0.476 38.900 38.460 -0.060 0.000 1.182 159 Y HN 0.612 nan 8.280 nan 0.000 0.502 160 I N 10.148 130.457 120.570 -0.435 0.000 2.371 160 I HA 0.296 4.466 4.170 0.000 0.000 0.282 160 I C -2.354 173.362 176.117 -0.670 0.000 1.031 160 I CA -2.118 58.890 61.300 -0.488 0.000 1.180 160 I CB 1.158 38.987 38.000 -0.286 0.000 1.336 160 I HN 0.505 nan 8.210 nan 0.000 0.467 161 P HA 0.158 nan 4.420 nan 0.000 0.272 161 P C -2.450 174.702 177.300 -0.247 0.000 1.223 161 P CA -1.256 61.526 63.100 -0.530 0.000 0.784 161 P CB -0.212 31.255 31.700 -0.388 0.000 0.923 162 P HA -0.009 nan 4.420 nan 0.000 0.255 162 P C 0.976 178.215 177.300 -0.101 0.000 1.161 162 P CA 1.727 64.764 63.100 -0.106 0.000 0.768 162 P CB -0.393 31.257 31.700 -0.083 0.000 0.746 163 G N 2.217 110.959 108.800 -0.098 0.000 2.307 163 G HA2 -0.109 3.851 3.960 0.000 0.000 0.210 163 G HA3 -0.109 3.851 3.960 0.000 0.000 0.210 163 G C 0.407 175.253 174.900 -0.089 0.000 1.005 163 G CA -0.074 44.978 45.100 -0.081 0.000 0.634 163 G HN 0.818 nan 8.290 nan 0.000 0.496 164 A N 2.007 124.753 122.820 -0.123 0.000 2.386 164 A HA 0.664 4.984 4.320 0.000 0.000 0.248 164 A C -1.255 176.251 177.584 -0.129 0.000 1.082 164 A CA -0.285 51.675 52.037 -0.129 0.000 0.789 164 A CB -0.052 18.839 19.000 -0.182 0.000 1.025 164 A HN 0.379 nan 8.150 nan 0.000 0.490 165 P HA 0.168 nan 4.420 nan 0.000 0.268 165 P C -0.164 177.004 177.300 -0.220 0.000 1.204 165 P CA 0.209 63.237 63.100 -0.121 0.000 0.768 165 P CB 0.408 32.082 31.700 -0.044 0.000 0.842 166 T N 0.919 115.360 114.554 -0.187 0.000 2.909 166 T HA 0.445 4.795 4.350 0.000 0.000 0.286 166 T C -2.253 172.275 174.700 -0.287 0.000 1.002 166 T CA -2.270 59.696 62.100 -0.224 0.000 1.074 166 T CB 0.564 69.371 68.868 -0.101 0.000 0.984 166 T HN 0.294 nan 8.240 nan 0.000 0.495 167 P HA 0.251 nan 4.420 nan 0.000 0.271 167 P C -0.144 177.012 177.300 -0.241 0.000 1.216 167 P CA -0.446 62.332 63.100 -0.536 0.000 0.771 167 P CB 1.192 32.327 31.700 -0.941 0.000 0.864 168 K N 0.748 121.060 120.400 -0.146 0.000 2.334 168 K HA 0.099 4.419 4.320 0.000 0.000 0.195 168 K C 0.921 177.598 176.600 0.128 0.000 1.045 168 K CA 0.436 56.765 56.287 0.071 0.000 1.004 168 K CB 0.277 32.818 32.500 0.068 0.000 0.837 168 K HN 0.602 nan 8.250 nan 0.000 0.510 169 S N -1.020 114.641 115.700 -0.066 0.000 2.618 169 S HA 0.163 4.633 4.470 0.000 0.000 0.277 169 S C 0.302 174.821 174.600 -0.135 0.000 1.138 169 S CA -1.123 57.121 58.200 0.073 0.000 0.844 169 S CB 0.422 63.680 63.200 0.096 0.000 1.127 169 S HN 0.388 nan 8.310 nan 0.000 0.474 170 W N 1.079 122.376 121.300 -0.005 0.000 2.468 170 W HA 0.090 4.750 4.660 0.000 0.000 0.262 170 W C -0.342 175.944 176.519 -0.388 0.000 1.241 170 W CA 1.641 58.879 57.345 -0.178 0.000 1.232 170 W CB -0.617 28.830 29.460 -0.022 0.000 1.124 170 W HN 0.666 nan 8.180 nan 0.000 0.597 171 D N 1.594 121.333 120.400 -1.102 0.000 2.804 171 D HA 0.035 4.675 4.640 0.000 0.000 0.308 171 D C -0.115 176.005 176.300 -0.299 0.000 1.371 171 D CA -0.256 53.184 54.000 -0.935 0.000 0.823 171 D CB -0.202 39.757 40.800 -1.402 0.000 1.126 171 D HN 0.029 nan 8.370 nan 0.000 0.467 172 D N -1.130 119.254 120.400 -0.027 0.000 2.447 172 D HA -0.070 4.570 4.640 0.000 0.000 0.265 172 D C 1.619 177.926 176.300 0.012 0.000 1.250 172 D CA -0.433 53.563 54.000 -0.007 0.000 1.046 172 D CB -0.088 40.684 40.800 -0.046 0.000 1.095 172 D HN 0.196 nan 8.370 nan 0.000 0.555 173 Y N -2.059 118.222 120.300 -0.031 0.000 2.421 173 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 173 Y C 2.154 178.017 175.900 -0.062 0.000 1.136 173 Y CA 1.489 59.570 58.100 -0.031 0.000 1.255 173 Y CB -1.651 36.782 38.460 -0.045 0.000 0.991 173 Y HN 0.371 nan 8.280 nan 0.000 0.552 174 T N -3.651 110.249 114.554 -1.089 0.000 2.881 174 T HA -0.247 4.103 4.350 0.000 0.000 0.270 174 T C 1.191 175.572 174.700 -0.531 0.000 1.068 174 T CA 1.194 62.752 62.100 -0.904 0.000 1.131 174 T CB -1.068 67.195 68.868 -1.009 0.000 0.871 174 T HN 0.611 nan 8.240 nan 0.000 0.479 175 W N 2.039 123.173 121.300 -0.276 0.000 2.721 175 W HA 0.192 4.852 4.660 0.000 0.000 0.245 175 W C 2.486 178.975 176.519 -0.050 0.000 1.276 175 W CA -0.227 57.028 57.345 -0.150 0.000 1.342 175 W CB -0.383 28.984 29.460 -0.154 0.000 1.135 175 W HN 0.343 nan 8.180 nan 0.000 0.654 176 Q N -0.386 119.479 119.800 0.108 0.000 2.291 176 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 176 Q C 1.376 177.438 176.000 0.103 0.000 0.976 176 Q CA 1.483 57.352 55.803 0.110 0.000 0.875 176 Q CB -0.428 28.363 28.738 0.088 0.000 0.927 176 Q HN 0.038 nan 8.270 nan 0.000 0.450 177 T N 0.039 114.623 114.554 0.050 0.000 3.852 177 T HA -0.212 4.138 4.350 0.000 0.000 0.361 177 T C 1.026 175.756 174.700 0.050 0.000 0.759 177 T CA 0.499 62.622 62.100 0.038 0.000 1.899 177 T CB -1.195 67.736 68.868 0.106 0.000 1.822 177 T HN 0.654 nan 8.240 nan 0.000 0.778 178 S N -1.128 114.595 115.700 0.037 0.000 2.419 178 S HA -0.039 4.432 4.470 0.000 0.000 0.233 178 S C 1.874 176.493 174.600 0.030 0.000 1.016 178 S CA 1.467 59.691 58.200 0.040 0.000 0.974 178 S CB 0.123 63.343 63.200 0.034 0.000 0.786 178 S HN 0.620 nan 8.310 nan 0.000 0.492 179 S N 0.856 116.564 115.700 0.012 0.000 2.670 179 S HA 0.297 4.767 4.470 0.000 0.000 0.241 179 S C 0.102 174.705 174.600 0.004 0.000 1.077 179 S CA -0.592 57.613 58.200 0.009 0.000 0.899 179 S CB -0.149 63.049 63.200 -0.003 0.000 0.835 179 S HN 0.424 nan 8.310 nan 0.000 0.481 180 N N 3.525 122.210 118.700 -0.025 0.000 2.479 180 N HA 0.217 4.957 4.740 0.000 0.000 0.257 180 N C -2.700 172.829 175.510 0.032 0.000 1.232 180 N CA -0.932 52.097 53.050 -0.035 0.000 0.920 180 N CB -0.039 38.385 38.487 -0.105 0.000 1.105 180 N HN 0.212 nan 8.380 nan 0.000 0.444 181 P HA 0.207 nan 4.420 nan 0.000 0.280 181 P C -0.842 176.501 177.300 0.072 0.000 1.244 181 P CA -0.215 62.942 63.100 0.096 0.000 0.784 181 P CB 0.898 32.670 31.700 0.120 0.000 0.913 182 S N 2.322 118.055 115.700 0.054 0.000 2.566 182 S HA 0.584 5.054 4.470 0.000 0.000 0.298 182 S C 0.047 174.618 174.600 -0.048 0.000 1.083 182 S CA -0.674 57.503 58.200 -0.039 0.000 0.978 182 S CB 0.999 64.123 63.200 -0.126 0.000 1.073 182 S HN 0.321 nan 8.310 nan 0.000 0.491 183 I N 2.171 122.646 120.570 -0.158 0.000 2.377 183 I HA 0.389 4.559 4.170 0.000 0.000 0.293 183 I C -1.304 174.701 176.117 -0.186 0.000 0.987 183 I CA -0.406 60.840 61.300 -0.089 0.000 1.185 183 I CB 0.952 38.851 38.000 -0.168 0.000 1.341 183 I HN 0.479 nan 8.210 nan 0.000 0.455 184 F N 6.372 126.373 119.950 0.086 0.000 2.361 184 F HA 0.305 4.832 4.527 0.000 0.000 0.364 184 F C -0.260 175.625 175.800 0.141 0.000 1.117 184 F CA -0.542 57.524 58.000 0.109 0.000 1.071 184 F CB 0.802 39.845 39.000 0.071 0.000 1.188 184 F HN 0.317 nan 8.300 nan 0.000 0.464 185 Y N 2.761 123.177 120.300 0.192 0.000 2.341 185 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 185 Y C -0.198 175.856 175.900 0.257 0.000 1.014 185 Y CA -0.826 57.376 58.100 0.169 0.000 1.111 185 Y CB 1.193 39.702 38.460 0.081 0.000 1.194 185 Y HN 0.473 nan 8.280 nan 0.000 0.462 186 T N 7.193 121.368 114.554 -0.632 0.000 2.767 186 T HA 0.118 4.468 4.350 0.000 0.000 0.288 186 T C -1.018 173.326 174.700 -0.593 0.000 0.963 186 T CA -0.214 61.658 62.100 -0.381 0.000 1.019 186 T CB -0.057 68.692 68.868 -0.199 0.000 0.923 186 T HN 0.557 nan 8.240 nan 0.000 0.468 187 Y N 2.355 122.552 120.300 -0.171 0.000 2.811 187 Y HA 0.282 4.832 4.550 0.000 0.000 0.334 187 Y C 1.464 177.349 175.900 -0.025 0.000 1.247 187 Y CA 1.610 59.732 58.100 0.037 0.000 1.526 187 Y CB 0.006 38.589 38.460 0.205 0.000 1.284 187 Y HN 0.960 nan 8.280 nan 0.000 0.586 188 G N 2.622 111.108 108.800 -0.522 0.000 2.217 188 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 188 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 188 G C 0.292 175.108 174.900 -0.140 0.000 0.990 188 G CA 0.063 44.974 45.100 -0.315 0.000 0.627 188 G HN 1.219 nan 8.290 nan 0.000 0.522 189 A N 0.486 123.222 122.820 -0.139 0.000 2.296 189 A HA 0.873 5.193 4.320 0.000 0.000 0.264 189 A C 1.187 178.832 177.584 0.101 0.000 1.097 189 A CA 0.954 52.963 52.037 -0.048 0.000 0.811 189 A CB 0.221 19.141 19.000 -0.133 0.000 1.072 189 A HN 2.151 nan 8.150 nan 0.000 0.495 190 A N 1.167 124.041 122.820 0.090 0.000 2.561 190 A HA 0.444 4.764 4.320 0.000 0.000 0.234 190 A C -2.065 175.623 177.584 0.173 0.000 1.055 190 A CA -0.581 51.512 52.037 0.092 0.000 0.756 190 A CB -1.083 17.956 19.000 0.064 0.000 0.986 190 A HN 0.628 nan 8.150 nan 0.000 0.505 191 P HA 0.145 nan 4.420 nan 0.000 0.261 191 P C 0.046 177.413 177.300 0.113 0.000 1.165 191 P CA 0.979 64.097 63.100 0.031 0.000 0.759 191 P CB 0.361 32.038 31.700 -0.037 0.000 0.772 192 A N 4.137 127.032 122.820 0.125 0.000 2.406 192 A HA 0.466 4.786 4.320 0.000 0.000 0.243 192 A C 0.340 178.110 177.584 0.310 0.000 1.082 192 A CA 0.182 52.369 52.037 0.249 0.000 0.786 192 A CB 0.108 19.241 19.000 0.222 0.000 1.029 192 A HN 0.635 nan 8.150 nan 0.000 0.495 193 R N 0.316 120.980 120.500 0.275 0.000 2.536 193 R HA 0.551 4.891 4.340 0.000 0.000 0.269 193 R C -1.806 174.631 176.300 0.228 0.000 1.113 193 R CA -0.476 55.767 56.100 0.238 0.000 0.948 193 R CB 1.159 31.537 30.300 0.130 0.000 1.237 193 R HN 0.984 nan 8.270 nan 0.000 0.441 194 I N -0.822 119.903 120.570 0.258 0.000 3.095 194 I HA 0.639 4.809 4.170 0.000 0.000 0.310 194 I C -0.995 175.248 176.117 0.210 0.000 1.196 194 I CA -0.555 60.871 61.300 0.210 0.000 0.985 194 I CB 2.596 40.717 38.000 0.200 0.000 1.250 194 I HN 0.362 nan 8.210 nan 0.000 0.446 195 S N 1.516 117.317 115.700 0.168 0.000 2.568 195 S HA 0.885 5.355 4.470 0.000 0.000 0.302 195 S C -0.890 173.808 174.600 0.163 0.000 1.082 195 S CA -0.693 57.609 58.200 0.170 0.000 1.009 195 S CB 2.143 65.424 63.200 0.136 0.000 1.069 195 S HN 0.562 nan 8.310 nan 0.000 0.500 196 V N 3.660 123.682 119.914 0.181 0.000 2.789 196 V HA 0.549 4.669 4.120 0.000 0.000 0.311 196 V C -2.104 174.081 176.094 0.153 0.000 1.073 196 V CA -1.916 60.469 62.300 0.141 0.000 0.921 196 V CB 2.391 34.308 31.823 0.156 0.000 1.009 196 V HN 0.699 nan 8.190 nan 0.000 0.426 197 P HA 0.124 nan 4.420 nan 0.000 0.289 197 P C -1.099 176.290 177.300 0.148 0.000 1.299 197 P CA -0.405 62.781 63.100 0.144 0.000 0.766 197 P CB 0.590 32.355 31.700 0.109 0.000 1.226 198 Y N 1.183 121.515 120.300 0.053 0.000 2.587 198 Y HA 0.207 4.758 4.550 0.000 0.000 0.344 198 Y C 0.807 176.693 175.900 -0.023 0.000 1.061 198 Y CA -0.129 57.948 58.100 -0.039 0.000 1.370 198 Y CB -0.271 38.107 38.460 -0.137 0.000 1.163 198 Y HN 0.095 nan 8.280 nan 0.000 0.527 199 V N 3.855 123.446 119.914 -0.539 0.000 3.214 199 V HA 0.514 4.634 4.120 0.000 0.000 0.330 199 V C 0.937 176.832 176.094 -0.332 0.000 1.403 199 V CA 0.075 62.193 62.300 -0.303 0.000 1.143 199 V CB -0.624 31.179 31.823 -0.032 0.000 1.098 199 V HN 0.902 nan 8.190 nan 0.000 0.463 200 G N 0.060 108.303 108.800 -0.929 0.000 2.594 200 G HA2 0.411 4.371 3.960 0.000 0.000 0.243 200 G HA3 0.411 4.371 3.960 0.000 0.000 0.243 200 G C 0.471 175.261 174.900 -0.185 0.000 1.229 200 G CA -0.450 44.407 45.100 -0.406 0.000 0.843 200 G HN 0.351 nan 8.290 nan 0.000 0.578 201 L N 0.545 121.754 121.223 -0.024 0.000 2.418 201 L HA 0.214 4.554 4.340 0.000 0.000 0.218 201 L C 1.821 178.689 176.870 -0.004 0.000 1.125 201 L CA 0.560 55.389 54.840 -0.019 0.000 0.835 201 L CB -0.348 41.697 42.059 -0.025 0.000 0.953 201 L HN 0.585 nan 8.230 nan 0.000 0.454 202 A N -0.094 122.738 122.820 0.020 0.000 2.452 202 A HA 0.349 4.669 4.320 0.000 0.000 0.285 202 A C 0.407 178.015 177.584 0.039 0.000 1.209 202 A CA -0.479 51.563 52.037 0.008 0.000 0.940 202 A CB 0.329 19.326 19.000 -0.004 0.000 1.440 202 A HN 0.142 nan 8.150 nan 0.000 0.480 203 N N -0.677 117.980 118.700 -0.070 0.000 2.467 203 N HA 0.383 5.123 4.740 0.000 0.000 0.184 203 N C -0.056 175.272 175.510 -0.303 0.000 1.106 203 N CA 0.967 53.928 53.050 -0.149 0.000 0.892 203 N CB 0.326 38.680 38.487 -0.221 0.000 0.969 203 N HN 0.793 nan 8.380 nan 0.000 0.454 204 A N -0.629 122.057 122.820 -0.222 0.000 2.606 204 A HA 0.526 4.846 4.320 0.000 0.000 0.293 204 A C -1.662 175.955 177.584 0.056 0.000 1.082 204 A CA -0.706 51.189 52.037 -0.237 0.000 0.685 204 A CB 0.592 19.384 19.000 -0.346 0.000 1.284 204 A HN 0.025 nan 8.150 nan 0.000 0.408 205 Y N 0.925 121.366 120.300 0.236 0.000 2.346 205 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 205 Y C 0.961 177.032 175.900 0.285 0.000 1.178 205 Y CA 0.017 58.278 58.100 0.269 0.000 1.331 205 Y CB 1.132 39.747 38.460 0.259 0.000 1.253 205 Y HN 0.475 nan 8.280 nan 0.000 0.529 206 S N 2.696 118.674 115.700 0.464 0.000 2.422 206 S HA 0.195 4.665 4.470 0.000 0.000 0.308 206 S C 0.431 175.254 174.600 0.372 0.000 1.097 206 S CA -0.700 57.752 58.200 0.420 0.000 1.099 206 S CB 0.095 63.524 63.200 0.382 0.000 0.976 206 S HN 0.750 nan 8.310 nan 0.000 0.471 207 H N 1.525 120.735 119.070 0.234 0.000 2.535 207 H HA 0.189 4.745 4.556 0.000 0.000 0.273 207 H C -0.657 174.419 175.328 -0.421 0.000 0.983 207 H CA 0.477 56.539 56.048 0.025 0.000 1.238 207 H CB 0.295 30.135 29.762 0.130 0.000 1.412 207 H HN 0.411 nan 8.280 nan 0.000 0.562 208 F N -0.043 120.030 119.950 0.205 0.000 2.574 208 F HA 0.209 4.736 4.527 0.000 0.000 0.313 208 F C -1.096 174.792 175.800 0.147 0.000 1.130 208 F CA -1.164 56.908 58.000 0.121 0.000 0.936 208 F CB 1.748 40.781 39.000 0.056 0.000 1.219 208 F HN -0.098 nan 8.300 nan 0.000 0.445 209 Y N 3.042 123.381 120.300 0.064 0.000 2.402 209 Y HA 0.348 4.898 4.550 0.000 0.000 0.325 209 Y C -0.642 175.190 175.900 -0.113 0.000 1.009 209 Y CA -1.411 56.691 58.100 0.003 0.000 1.278 209 Y CB 0.883 39.313 38.460 -0.051 0.000 1.105 209 Y HN 0.553 nan 8.280 nan 0.000 0.476 210 D N 4.276 124.454 120.400 -0.370 0.000 2.551 210 D HA 0.474 5.114 4.640 0.000 0.000 0.223 210 D C 0.147 176.101 176.300 -0.576 0.000 1.144 210 D CA 1.028 54.816 54.000 -0.352 0.000 1.025 210 D CB -0.269 40.485 40.800 -0.077 0.000 1.085 210 D HN 0.885 nan 8.370 nan 0.000 0.506 211 G N 0.479 108.731 108.800 -0.913 0.000 2.427 211 G HA2 0.435 4.395 3.960 0.000 0.000 0.306 211 G HA3 0.435 4.395 3.960 0.000 0.000 0.306 211 G C -1.544 173.024 174.900 -0.553 0.000 1.280 211 G CA -0.816 43.894 45.100 -0.650 0.000 0.837 211 G HN 0.147 nan 8.290 nan 0.000 0.482 212 F N -0.677 119.343 119.950 0.116 0.000 2.620 212 F HA 0.690 5.217 4.527 0.000 0.000 0.320 212 F C 1.156 177.099 175.800 0.238 0.000 1.069 212 F CA -0.043 58.076 58.000 0.199 0.000 0.953 212 F CB 2.455 41.536 39.000 0.135 0.000 1.322 212 F HN 0.667 nan 8.300 nan 0.000 0.479 213 A N 0.642 123.659 122.820 0.329 0.000 2.147 213 A HA 0.268 4.588 4.320 0.000 0.000 0.211 213 A C 0.352 178.030 177.584 0.157 0.000 1.160 213 A CA 0.585 52.730 52.037 0.180 0.000 0.781 213 A CB -0.131 18.917 19.000 0.080 0.000 0.842 213 A HN 0.615 nan 8.150 nan 0.000 0.475 214 K N -1.070 119.440 120.400 0.184 0.000 2.444 214 K HA 0.666 4.986 4.320 0.000 0.000 0.252 214 K C -1.710 174.926 176.600 0.061 0.000 0.993 214 K CA -0.736 55.610 56.287 0.099 0.000 0.847 214 K CB 2.643 35.179 32.500 0.060 0.000 1.340 214 K HN -0.107 nan 8.250 nan 0.000 0.446 215 V N 2.727 122.647 119.914 0.010 0.000 2.531 215 V HA 0.327 4.447 4.120 0.000 0.000 0.301 215 V C -2.289 173.774 176.094 -0.052 0.000 1.034 215 V CA -1.816 60.458 62.300 -0.044 0.000 0.865 215 V CB 1.735 33.551 31.823 -0.011 0.000 0.995 215 V HN 0.719 nan 8.190 nan 0.000 0.424 216 P HA 0.322 nan 4.420 nan 0.000 0.276 216 P C -0.990 176.283 177.300 -0.045 0.000 1.243 216 P CA -0.050 63.014 63.100 -0.060 0.000 0.768 216 P CB 1.068 32.721 31.700 -0.079 0.000 0.856 217 L N 3.317 124.522 121.223 -0.029 0.000 2.344 217 L HA 0.340 4.680 4.340 0.000 0.000 0.272 217 L C 1.905 178.763 176.870 -0.020 0.000 1.035 217 L CA -0.894 53.933 54.840 -0.022 0.000 0.807 217 L CB 1.140 43.191 42.059 -0.014 0.000 1.237 217 L HN 0.289 nan 8.230 nan 0.000 0.442 218 K N -0.041 120.349 120.400 -0.017 0.000 2.211 218 K HA -0.132 4.188 4.320 0.000 0.000 0.204 218 K C 1.430 178.023 176.600 -0.012 0.000 1.047 218 K CA 1.862 58.140 56.287 -0.015 0.000 0.935 218 K CB -0.095 32.397 32.500 -0.012 0.000 0.728 218 K HN 0.811 nan 8.250 nan 0.000 0.452 219 T N -1.034 113.514 114.554 -0.010 0.000 3.144 219 T HA 0.052 4.402 4.350 0.000 0.000 0.249 219 T C 0.146 174.841 174.700 -0.008 0.000 1.089 219 T CA -0.335 61.760 62.100 -0.008 0.000 0.989 219 T CB -0.047 68.817 68.868 -0.007 0.000 0.992 219 T HN -0.099 nan 8.240 nan 0.000 0.540 220 D N 1.603 121.997 120.400 -0.010 0.000 2.382 220 D HA 0.461 5.101 4.640 0.000 0.000 0.245 220 D C 1.368 177.663 176.300 -0.009 0.000 1.120 220 D CA -0.003 53.991 54.000 -0.010 0.000 0.890 220 D CB 1.317 42.109 40.800 -0.013 0.000 1.201 220 D HN 0.219 nan 8.370 nan 0.000 0.433 221 A N 3.288 126.103 122.820 -0.007 0.000 1.933 221 A HA -0.143 4.177 4.320 0.000 0.000 0.218 221 A C 0.735 178.316 177.584 -0.006 0.000 1.175 221 A CA 1.565 53.599 52.037 -0.006 0.000 0.628 221 A CB -0.515 18.482 19.000 -0.005 0.000 0.814 221 A HN 0.784 nan 8.150 nan 0.000 0.444 222 N N -3.342 115.354 118.700 -0.007 0.000 2.934 222 N HA 0.256 4.996 4.740 0.000 0.000 0.253 222 N C -0.735 174.769 175.510 -0.010 0.000 1.466 222 N CA -0.256 52.790 53.050 -0.007 0.000 0.858 222 N CB 0.267 38.751 38.487 -0.005 0.000 1.459 222 N HN -0.124 nan 8.380 nan 0.000 0.532 223 D N -0.654 119.739 120.400 -0.010 0.000 2.312 223 D HA -0.074 4.566 4.640 0.000 0.000 0.211 223 D C 0.698 176.991 176.300 -0.011 0.000 0.964 223 D CA 1.022 55.014 54.000 -0.014 0.000 0.877 223 D CB 0.147 40.939 40.800 -0.014 0.000 0.924 223 D HN 0.456 nan 8.370 nan 0.000 0.515 224 Q N 0.640 120.437 119.800 -0.005 0.000 2.123 224 Q HA 0.000 4.340 4.340 0.000 0.000 0.199 224 Q C 2.289 178.288 176.000 -0.000 0.000 0.966 224 Q CA 0.384 56.187 55.803 -0.000 0.000 0.845 224 Q CB -0.259 28.480 28.738 0.002 0.000 0.907 224 Q HN 0.366 nan 8.270 nan 0.000 0.439 225 I N -0.484 120.084 120.570 -0.004 0.000 2.151 225 I HA -0.231 3.939 4.170 0.000 0.000 0.243 225 I C 1.714 177.829 176.117 -0.003 0.000 1.080 225 I CA 1.563 62.861 61.300 -0.003 0.000 1.339 225 I CB -0.317 37.680 38.000 -0.005 0.000 1.039 225 I HN 0.258 nan 8.210 nan 0.000 0.409 226 G N -0.685 108.108 108.800 -0.012 0.000 3.371 226 G HA2 -0.008 3.952 3.960 0.000 0.000 0.248 226 G HA3 -0.008 3.952 3.960 0.000 0.000 0.248 226 G C -0.138 174.749 174.900 -0.021 0.000 1.161 226 G CA -0.185 44.905 45.100 -0.017 0.000 0.796 226 G HN 0.127 nan 8.290 nan 0.000 0.539 227 D N 1.224 121.622 120.400 -0.003 0.000 2.210 227 D HA 0.534 5.174 4.640 0.000 0.000 0.249 227 D C 0.154 176.491 176.300 0.062 0.000 1.078 227 D CA 0.005 54.011 54.000 0.011 0.000 0.875 227 D CB 1.551 42.360 40.800 0.015 0.000 1.175 227 D HN 0.203 nan 8.370 nan 0.000 0.440 228 S N 2.012 117.793 115.700 0.135 0.000 2.607 228 S HA 0.517 4.987 4.470 0.000 0.000 0.273 228 S C -0.538 174.248 174.600 0.311 0.000 1.148 228 S CA -1.032 57.286 58.200 0.198 0.000 0.833 228 S CB 0.568 63.901 63.200 0.222 0.000 1.130 228 S HN 0.357 nan 8.310 nan 0.000 0.470 229 L N 2.271 123.619 121.223 0.208 0.000 2.416 229 L HA 0.286 4.626 4.340 0.000 0.000 0.272 229 L C -0.118 176.827 176.870 0.124 0.000 1.161 229 L CA -0.656 54.288 54.840 0.172 0.000 0.845 229 L CB 0.114 42.210 42.059 0.062 0.000 1.119 229 L HN 0.789 nan 8.230 nan 0.000 0.464 230 Y N 3.850 124.121 120.300 -0.048 0.000 2.526 230 Y HA 0.001 4.551 4.550 0.000 0.000 0.330 230 Y C 1.163 176.889 175.900 -0.289 0.000 1.156 230 Y CA 0.355 58.178 58.100 -0.461 0.000 1.419 230 Y CB 0.484 38.786 38.460 -0.263 0.000 1.250 230 Y HN 0.826 nan 8.280 nan 0.000 0.540 231 S N 1.566 116.633 115.700 -1.054 0.000 3.228 231 S HA -0.235 4.235 4.470 0.000 0.000 0.282 231 S C -0.154 174.342 174.600 -0.173 0.000 1.286 231 S CA 0.317 58.108 58.200 -0.682 0.000 1.066 231 S CB -2.340 60.397 63.200 -0.772 0.000 1.277 231 S HN 1.631 nan 8.310 nan 0.000 0.661 232 A N 0.746 123.491 122.820 -0.124 0.000 2.295 232 A HA 0.888 5.208 4.320 0.000 0.000 0.318 232 A C 0.824 178.346 177.584 -0.102 0.000 1.134 232 A CA -0.303 51.675 52.037 -0.099 0.000 0.827 232 A CB 0.834 19.782 19.000 -0.086 0.000 1.136 232 A HN 0.460 nan 8.150 nan 0.000 0.493 233 M N 0.134 119.600 119.600 -0.225 0.000 2.799 233 M HA 0.178 4.658 4.480 0.000 0.000 0.147 233 M C 1.095 177.265 176.300 -0.215 0.000 1.552 233 M CA 0.510 55.604 55.300 -0.343 0.000 1.501 233 M CB -0.483 31.828 32.600 -0.482 0.000 0.757 233 M HN 0.831 nan 8.290 nan 0.000 0.515 234 T N -0.786 113.631 114.554 -0.228 0.000 2.816 234 T HA 0.301 4.652 4.350 0.000 0.000 0.282 234 T C 0.954 175.554 174.700 -0.166 0.000 0.993 234 T CA -0.893 61.098 62.100 -0.181 0.000 0.994 234 T CB 1.147 69.892 68.868 -0.206 0.000 1.025 234 T HN 0.126 nan 8.240 nan 0.000 0.529 235 V N 0.641 120.476 119.914 -0.131 0.000 2.331 235 V HA -0.027 4.093 4.120 0.000 0.000 0.242 235 V C 1.958 177.969 176.094 -0.139 0.000 1.034 235 V CA 1.470 63.701 62.300 -0.114 0.000 1.027 235 V CB -0.501 31.273 31.823 -0.081 0.000 0.667 235 V HN 0.869 nan 8.190 nan 0.000 0.457 236 D N -1.416 118.896 120.400 -0.146 0.000 2.339 236 D HA 0.041 4.681 4.640 0.000 0.000 0.217 236 D C 0.953 177.132 176.300 -0.202 0.000 1.050 236 D CA 0.331 54.242 54.000 -0.149 0.000 0.856 236 D CB 0.169 40.900 40.800 -0.116 0.000 0.922 236 D HN 0.330 nan 8.370 nan 0.000 0.518 237 D N 0.166 120.390 120.400 -0.293 0.000 4.435 237 D HA -0.294 4.346 4.640 0.000 0.000 0.235 237 D C 0.747 176.687 176.300 -0.600 0.000 0.580 237 D CA 1.634 55.313 54.000 -0.534 0.000 1.063 237 D CB -1.025 39.433 40.800 -0.571 0.000 0.562 237 D HN 0.271 nan 8.370 nan 0.000 0.392 238 F N 1.565 121.478 119.950 -0.061 0.000 2.678 238 F HA 0.470 4.997 4.527 0.000 0.000 0.305 238 F C 1.578 177.429 175.800 0.085 0.000 1.090 238 F CA 0.963 58.972 58.000 0.016 0.000 1.272 238 F CB 1.038 40.035 39.000 -0.005 0.000 1.060 238 F HN 0.569 nan 8.300 nan 0.000 0.576 239 G N 0.590 109.446 108.800 0.094 0.000 2.627 239 G HA2 0.071 4.031 3.960 0.000 0.000 0.214 239 G HA3 0.071 4.031 3.960 0.000 0.000 0.214 239 G C -1.013 173.916 174.900 0.049 0.000 1.331 239 G CA -0.663 44.467 45.100 0.051 0.000 0.891 239 G HN 0.691 nan 8.290 nan 0.000 0.539 240 V N -2.504 117.435 119.914 0.041 0.000 3.001 240 V HA 0.877 4.997 4.120 0.000 0.000 0.314 240 V C 0.244 176.440 176.094 0.170 0.000 1.099 240 V CA -1.307 61.019 62.300 0.043 0.000 0.989 240 V CB 1.925 33.751 31.823 0.005 0.000 1.040 240 V HN 1.071 nan 8.190 nan 0.000 0.434 241 L N 3.063 124.427 121.223 0.235 0.000 2.275 241 L HA 0.809 5.149 4.340 0.000 0.000 0.288 241 L C 0.422 177.444 176.870 0.252 0.000 1.046 241 L CA -0.518 54.491 54.840 0.283 0.000 0.805 241 L CB 1.532 43.831 42.059 0.400 0.000 1.193 241 L HN 0.984 nan 8.230 nan 0.000 0.426 242 A N 4.463 127.403 122.820 0.198 0.000 2.288 242 A HA 0.720 5.040 4.320 0.000 0.000 0.320 242 A C -0.567 177.277 177.584 0.433 0.000 1.217 242 A CA -0.444 51.767 52.037 0.290 0.000 0.840 242 A CB 1.154 20.183 19.000 0.047 0.000 1.179 242 A HN 0.427 nan 8.150 nan 0.000 0.504 243 V N 3.663 123.856 119.914 0.464 0.000 2.555 243 V HA 0.768 4.888 4.120 0.000 0.000 0.302 243 V C 0.136 176.437 176.094 0.344 0.000 1.038 243 V CA -0.588 61.921 62.300 0.348 0.000 0.887 243 V CB 1.570 33.533 31.823 0.234 0.000 0.991 243 V HN 1.135 nan 8.190 nan 0.000 0.434 244 R N 2.401 122.984 120.500 0.137 0.000 2.799 244 R HA 0.836 5.176 4.340 0.000 0.000 0.270 244 R C -1.980 174.296 176.300 -0.040 0.000 1.010 244 R CA -0.868 55.231 56.100 -0.002 0.000 0.916 244 R CB 1.916 31.988 30.300 -0.380 0.000 1.228 244 R HN 0.294 nan 8.270 nan 0.000 0.469 245 V N 2.351 122.192 119.914 -0.121 0.000 2.432 245 V HA 0.089 4.209 4.120 0.000 0.000 0.275 245 V C 1.167 177.172 176.094 -0.149 0.000 1.043 245 V CA -0.425 61.698 62.300 -0.295 0.000 0.925 245 V CB 1.601 33.197 31.823 -0.378 0.000 0.985 245 V HN 0.733 nan 8.190 nan 0.000 0.466 246 V N 4.074 123.940 119.914 -0.080 0.000 2.548 246 V HA -0.082 4.038 4.120 0.000 0.000 0.249 246 V C 1.039 177.207 176.094 0.123 0.000 1.055 246 V CA 0.779 63.135 62.300 0.093 0.000 1.065 246 V CB -0.737 31.167 31.823 0.134 0.000 0.681 246 V HN 0.940 nan 8.190 nan 0.000 0.462 247 N N 1.177 119.856 118.700 -0.035 0.000 2.395 247 N HA 0.049 4.790 4.740 0.000 0.000 0.246 247 N C -0.273 175.195 175.510 -0.070 0.000 1.246 247 N CA 0.199 53.221 53.050 -0.047 0.000 0.879 247 N CB 0.069 38.487 38.487 -0.115 0.000 1.098 247 N HN 0.249 nan 8.380 nan 0.000 0.444 248 D N -0.119 120.276 120.400 -0.008 0.000 2.360 248 D HA 0.037 4.677 4.640 0.000 0.000 0.242 248 D C 0.184 176.401 176.300 -0.138 0.000 1.184 248 D CA -0.146 53.836 54.000 -0.029 0.000 0.930 248 D CB 0.251 41.059 40.800 0.014 0.000 1.161 248 D HN 0.631 nan 8.370 nan 0.000 0.447 249 H N -0.983 117.982 119.070 -0.174 0.000 2.790 249 H HA 0.214 4.770 4.556 0.000 0.000 0.358 249 H C 0.128 175.405 175.328 -0.084 0.000 1.103 249 H CA -0.333 55.621 56.048 -0.156 0.000 1.426 249 H CB 0.454 30.120 29.762 -0.159 0.000 1.424 249 H HN 0.106 nan 8.280 nan 0.000 0.599 250 N N 2.987 121.659 118.700 -0.047 0.000 2.447 250 N HA 0.059 4.799 4.740 0.000 0.000 0.271 250 N C -1.446 174.088 175.510 0.039 0.000 1.226 250 N CA -1.508 51.509 53.050 -0.054 0.000 0.980 250 N CB 0.774 39.260 38.487 -0.002 0.000 1.206 250 N HN 0.583 nan 8.380 nan 0.000 0.558 251 P HA -0.095 nan 4.420 nan 0.000 0.216 251 P C 0.728 178.039 177.300 0.018 0.000 1.153 251 P CA 1.307 64.425 63.100 0.029 0.000 0.848 251 P CB -0.001 31.685 31.700 -0.023 0.000 0.787 252 T N 0.120 114.673 114.554 -0.001 0.000 2.910 252 T HA 0.197 4.547 4.350 0.000 0.000 0.293 252 T C -0.037 174.711 174.700 0.080 0.000 1.015 252 T CA -0.650 61.461 62.100 0.019 0.000 1.094 252 T CB 0.450 69.295 68.868 -0.038 0.000 0.968 252 T HN -0.078 nan 8.240 nan 0.000 0.521 253 K N 3.101 123.546 120.400 0.075 0.000 2.218 253 K HA 0.495 4.815 4.320 0.000 0.000 0.276 253 K C -1.332 175.321 176.600 0.088 0.000 1.022 253 K CA -0.576 55.743 56.287 0.053 0.000 0.946 253 K CB 0.621 33.135 32.500 0.023 0.000 1.000 253 K HN 0.371 nan 8.250 nan 0.000 0.468 254 V N 3.220 123.137 119.914 0.006 0.000 2.531 254 V HA 0.246 4.366 4.120 0.000 0.000 0.301 254 V C -0.639 175.415 176.094 -0.066 0.000 1.034 254 V CA -0.819 61.440 62.300 -0.067 0.000 0.865 254 V CB 1.996 33.725 31.823 -0.156 0.000 0.995 254 V HN 0.891 nan 8.190 nan 0.000 0.424 255 T N 3.467 117.988 114.554 -0.056 0.000 2.824 255 T HA 0.628 4.978 4.350 0.000 0.000 0.280 255 T C -0.153 174.537 174.700 -0.017 0.000 0.995 255 T CA -0.378 61.706 62.100 -0.026 0.000 1.009 255 T CB 1.454 70.316 68.868 -0.011 0.000 0.955 255 T HN 0.672 nan 8.240 nan 0.000 0.452 256 S N 2.244 117.964 115.700 0.033 0.000 2.599 256 S HA 0.627 5.097 4.470 0.000 0.000 0.294 256 S C -0.735 173.891 174.600 0.044 0.000 1.094 256 S CA -1.068 57.173 58.200 0.069 0.000 0.931 256 S CB 1.840 65.175 63.200 0.226 0.000 1.093 256 S HN 0.512 nan 8.310 nan 0.000 0.488 257 K N 1.231 121.640 120.400 0.015 0.000 2.378 257 K HA 0.634 4.954 4.320 0.000 0.000 0.252 257 K C -1.568 175.000 176.600 -0.053 0.000 0.931 257 K CA -0.648 55.630 56.287 -0.015 0.000 0.794 257 K CB 2.081 34.570 32.500 -0.019 0.000 1.181 257 K HN 0.332 nan 8.250 nan 0.000 0.425 258 V N 3.715 123.589 119.914 -0.067 0.000 2.370 258 V HA 0.385 4.505 4.120 0.000 0.000 0.283 258 V C -0.205 175.827 176.094 -0.102 0.000 1.023 258 V CA -0.748 61.501 62.300 -0.085 0.000 0.857 258 V CB 1.227 33.022 31.823 -0.048 0.000 0.985 258 V HN 0.633 nan 8.190 nan 0.000 0.443 259 R N 4.650 125.094 120.500 -0.094 0.000 2.346 259 R HA 0.668 5.008 4.340 0.000 0.000 0.311 259 R C -0.941 175.197 176.300 -0.269 0.000 0.983 259 R CA -0.493 55.485 56.100 -0.203 0.000 0.880 259 R CB 1.757 32.002 30.300 -0.092 0.000 1.100 259 R HN 0.611 nan 8.270 nan 0.000 0.453 260 I N 3.630 123.897 120.570 -0.505 0.000 2.354 260 I HA 0.278 4.448 4.170 0.000 0.000 0.292 260 I C -0.909 174.791 176.117 -0.696 0.000 0.989 260 I CA -0.775 60.224 61.300 -0.502 0.000 1.188 260 I CB 1.119 38.854 38.000 -0.442 0.000 1.342 260 I HN 0.442 nan 8.210 nan 0.000 0.457 261 Y N 6.049 126.148 120.300 -0.335 0.000 2.335 261 Y HA 0.528 5.078 4.550 0.000 0.000 0.338 261 Y C 0.047 175.728 175.900 -0.365 0.000 0.977 261 Y CA -0.615 57.315 58.100 -0.284 0.000 1.114 261 Y CB 1.692 40.013 38.460 -0.232 0.000 1.182 261 Y HN 0.386 nan 8.280 nan 0.000 0.463 262 M N 3.906 123.328 119.600 -0.296 0.000 2.300 262 M HA 0.392 4.872 4.480 0.000 0.000 0.348 262 M C -0.660 175.447 176.300 -0.322 0.000 1.151 262 M CA -0.580 54.440 55.300 -0.467 0.000 1.046 262 M CB 1.679 33.986 32.600 -0.490 0.000 1.647 262 M HN 0.506 nan 8.290 nan 0.000 0.451 263 K N 4.695 124.897 120.400 -0.330 0.000 2.545 263 K HA 0.507 4.827 4.320 0.000 0.000 0.252 263 K C -2.766 173.640 176.600 -0.323 0.000 0.948 263 K CA -1.688 54.444 56.287 -0.260 0.000 0.827 263 K CB 1.776 34.168 32.500 -0.180 0.000 1.128 263 K HN 0.169 nan 8.250 nan 0.000 0.429 264 P HA -0.001 nan 4.420 nan 0.000 0.267 264 P C -1.463 175.649 177.300 -0.314 0.000 1.205 264 P CA 0.101 62.831 63.100 -0.617 0.000 0.765 264 P CB 0.440 31.441 31.700 -1.166 0.000 0.828 265 K N 1.629 121.904 120.400 -0.208 0.000 2.435 265 K HA 0.519 4.839 4.320 0.000 0.000 0.251 265 K C -0.826 175.630 176.600 -0.241 0.000 0.954 265 K CA -1.057 55.051 56.287 -0.297 0.000 0.820 265 K CB 1.194 33.402 32.500 -0.486 0.000 1.292 265 K HN 0.471 nan 8.250 nan 0.000 0.436 266 H N -1.262 117.842 119.070 0.056 0.000 2.827 266 H HA -0.104 4.452 4.556 0.000 0.000 0.330 266 H C -0.987 174.386 175.328 0.074 0.000 1.236 266 H CA -0.001 56.082 56.048 0.057 0.000 1.165 266 H CB -1.648 28.154 29.762 0.066 0.000 1.532 266 H HN 0.304 nan 8.280 nan 0.000 0.434 267 V N 1.325 121.307 119.914 0.113 0.000 2.465 267 V HA 0.408 4.528 4.120 0.000 0.000 0.279 267 V C 0.841 176.916 176.094 -0.031 0.000 1.045 267 V CA -0.224 62.122 62.300 0.077 0.000 0.938 267 V CB 1.697 33.519 31.823 -0.000 0.000 0.986 267 V HN 0.382 nan 8.190 nan 0.000 0.467 268 R N 2.790 123.227 120.500 -0.106 0.000 2.686 268 R HA 0.844 5.184 4.340 0.000 0.000 0.286 268 R C -1.284 174.700 176.300 -0.527 0.000 0.969 268 R CA -0.679 55.181 56.100 -0.400 0.000 0.898 268 R CB 2.485 32.477 30.300 -0.512 0.000 1.183 268 R HN 0.677 nan 8.270 nan 0.000 0.456 269 V N -1.643 117.816 119.914 -0.759 0.000 3.007 269 V HA 0.713 4.833 4.120 0.000 0.000 0.311 269 V C -1.144 174.630 176.094 -0.533 0.000 1.120 269 V CA -0.989 60.987 62.300 -0.539 0.000 0.980 269 V CB 2.560 33.852 31.823 -0.884 0.000 1.033 269 V HN 0.696 nan 8.190 nan 0.000 0.429 270 W N 0.040 121.394 121.300 0.090 0.000 3.032 270 W HA 0.558 5.218 4.660 0.000 0.000 0.335 270 W C -0.731 175.974 176.519 0.309 0.000 1.154 270 W CA -0.707 56.760 57.345 0.203 0.000 1.204 270 W CB 1.930 31.542 29.460 0.254 0.000 1.416 270 W HN 1.150 nan 8.180 nan 0.000 0.521 271 C N 2.909 122.500 119.300 0.485 0.000 2.592 271 C HA -0.159 4.301 4.460 0.000 0.000 0.271 271 C C -1.581 173.589 174.990 0.300 0.000 0.964 271 C CA -1.183 58.036 59.018 0.336 0.000 2.771 271 C CB -2.491 25.407 27.740 0.264 0.000 1.632 271 C HN 0.158 nan 8.230 nan 0.000 0.394 272 P HA 0.391 nan 4.420 nan 0.000 0.269 272 P C -0.047 177.262 177.300 0.014 0.000 1.215 272 P CA 0.645 63.831 63.100 0.142 0.000 0.780 272 P CB 0.679 32.471 31.700 0.154 0.000 0.898 273 R N 1.778 122.228 120.500 -0.084 0.000 2.795 273 R HA 0.525 4.865 4.340 0.000 0.000 0.275 273 R C -2.409 173.786 176.300 -0.176 0.000 0.981 273 R CA -2.217 53.799 56.100 -0.142 0.000 0.917 273 R CB 0.813 30.980 30.300 -0.222 0.000 1.202 273 R HN 0.316 nan 8.270 nan 0.000 0.469 274 P HA -0.001 nan 4.420 nan 0.000 0.264 274 P C -2.273 174.833 177.300 -0.324 0.000 1.183 274 P CA -0.633 62.351 63.100 -0.193 0.000 0.763 274 P CB -0.027 31.592 31.700 -0.134 0.000 0.807 275 P HA 0.144 nan 4.420 nan 0.000 0.272 275 P C -0.206 176.923 177.300 -0.286 0.000 1.223 275 P CA -0.442 62.288 63.100 -0.617 0.000 0.784 275 P CB 0.653 31.801 31.700 -0.920 0.000 0.923 276 R N 1.901 122.279 120.500 -0.204 0.000 2.486 276 R HA 0.170 4.510 4.340 0.000 0.000 0.303 276 R C 0.903 177.091 176.300 -0.186 0.000 0.958 276 R CA 0.846 56.831 56.100 -0.191 0.000 1.077 276 R CB -0.713 29.387 30.300 -0.335 0.000 0.921 276 R HN 0.573 nan 8.270 nan 0.000 0.406 277 A N 4.154 126.884 122.820 -0.149 0.000 2.288 277 A HA 0.237 4.557 4.320 0.000 0.000 0.216 277 A C -0.097 177.419 177.584 -0.112 0.000 1.199 277 A CA 0.452 52.419 52.037 -0.117 0.000 0.891 277 A CB 0.238 19.181 19.000 -0.095 0.000 0.923 277 A HN 0.529 nan 8.150 nan 0.000 0.500 278 V N -4.101 115.736 119.914 -0.127 0.000 3.001 278 V HA 0.659 4.779 4.120 0.000 0.000 0.314 278 V C -3.302 172.722 176.094 -0.115 0.000 1.099 278 V CA -2.979 59.262 62.300 -0.098 0.000 0.989 278 V CB 1.231 33.001 31.823 -0.088 0.000 1.040 278 V HN 0.005 nan 8.190 nan 0.000 0.434 279 P HA 0.155 nan 4.420 nan 0.000 0.266 279 P C -1.049 176.269 177.300 0.029 0.000 1.193 279 P CA 0.361 63.452 63.100 -0.015 0.000 0.770 279 P CB -0.049 31.682 31.700 0.052 0.000 0.836 280 Y N 1.422 121.800 120.300 0.131 0.000 2.480 280 Y HA 0.135 4.685 4.550 0.000 0.000 0.338 280 Y C 0.502 176.532 175.900 0.216 0.000 1.220 280 Y CA 0.852 59.041 58.100 0.150 0.000 1.430 280 Y CB 0.182 38.703 38.460 0.103 0.000 1.311 280 Y HN 0.346 nan 8.280 nan 0.000 0.575 281 Y N 2.228 122.670 120.300 0.238 0.000 2.592 281 Y HA 0.532 5.082 4.550 0.000 0.000 0.354 281 Y C 0.078 176.044 175.900 0.109 0.000 1.063 281 Y CA -0.167 58.019 58.100 0.142 0.000 1.205 281 Y CB 0.434 38.964 38.460 0.116 0.000 1.106 281 Y HN 0.809 nan 8.280 nan 0.000 0.649 282 G N 4.550 113.268 108.800 -0.137 0.000 2.631 282 G HA2 -0.171 3.789 3.960 0.000 0.000 0.504 282 G HA3 -0.171 3.789 3.960 0.000 0.000 0.504 282 G C -2.224 172.614 174.900 -0.102 0.000 1.306 282 G CA -0.445 44.535 45.100 -0.200 0.000 0.897 282 G HN 0.309 nan 8.290 nan 0.000 0.520 283 P HA 0.204 nan 4.420 nan 0.000 0.245 283 P C 1.184 178.421 177.300 -0.104 0.000 1.212 283 P CA 1.659 64.672 63.100 -0.146 0.000 0.774 283 P CB 0.267 31.866 31.700 -0.169 0.000 0.999 284 G N 0.525 109.299 108.800 -0.043 0.000 2.736 284 G HA2 0.347 4.307 3.960 0.000 0.000 0.229 284 G HA3 0.347 4.307 3.960 0.000 0.000 0.229 284 G C 0.616 175.579 174.900 0.105 0.000 1.380 284 G CA -0.034 45.069 45.100 0.005 0.000 1.040 284 G HN -0.047 nan 8.290 nan 0.000 0.568 285 V N -1.794 118.209 119.914 0.150 0.000 3.514 285 V HA 0.224 4.344 4.120 0.000 0.000 0.301 285 V C -0.179 175.983 176.094 0.114 0.000 1.346 285 V CA -0.448 61.977 62.300 0.208 0.000 1.156 285 V CB -0.864 31.107 31.823 0.248 0.000 1.029 285 V HN 0.297 nan 8.190 nan 0.000 0.428 286 D N 2.164 122.611 120.400 0.079 0.000 2.400 286 D HA 0.257 4.897 4.640 0.000 0.000 0.238 286 D C -0.389 175.982 176.300 0.119 0.000 1.157 286 D CA 0.721 54.715 54.000 -0.010 0.000 0.889 286 D CB 0.749 41.638 40.800 0.148 0.000 1.199 286 D HN 0.620 nan 8.370 nan 0.000 0.436 287 Y N -1.299 119.109 120.300 0.180 0.000 2.602 287 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 287 Y C 0.745 176.605 175.900 -0.067 0.000 1.029 287 Y CA -1.263 56.890 58.100 0.088 0.000 1.080 287 Y CB 1.519 39.997 38.460 0.030 0.000 1.284 287 Y HN 0.357 nan 8.280 nan 0.000 0.485 288 R N 0.263 120.799 120.500 0.060 0.000 4.379 288 R HA 0.283 4.623 4.340 0.000 0.000 0.112 288 R C -0.818 175.425 176.300 -0.096 0.000 0.659 288 R CA 0.308 56.300 56.100 -0.180 0.000 1.167 288 R CB 0.392 30.250 30.300 -0.737 0.000 1.572 288 R HN 0.964 nan 8.270 nan 0.000 0.426 289 N N 0.260 118.906 118.700 -0.089 0.000 2.545 289 N HA 0.235 4.975 4.740 0.000 0.000 0.289 289 N C -1.084 174.402 175.510 -0.039 0.000 1.279 289 N CA -0.707 52.308 53.050 -0.058 0.000 0.824 289 N CB 1.090 39.545 38.487 -0.052 0.000 1.395 289 N HN 0.129 nan 8.380 nan 0.000 0.526 290 N N 0.107 118.782 118.700 -0.042 0.000 2.727 290 N HA -0.133 4.607 4.740 0.000 0.000 0.251 290 N C -0.220 175.251 175.510 -0.065 0.000 1.040 290 N CA 0.289 53.313 53.050 -0.042 0.000 0.712 290 N CB -1.214 37.259 38.487 -0.024 0.000 0.912 290 N HN 0.592 nan 8.380 nan 0.000 0.545 291 L N 0.075 121.244 121.223 -0.090 0.000 2.672 291 L HA 0.048 4.388 4.340 0.000 0.000 0.236 291 L C 0.552 177.351 176.870 -0.118 0.000 1.186 291 L CA 0.260 55.016 54.840 -0.140 0.000 0.977 291 L CB -0.209 41.731 42.059 -0.197 0.000 1.203 291 L HN 0.135 nan 8.230 nan 0.000 0.448 292 D N -1.250 119.100 120.400 -0.083 0.000 2.749 292 D HA 0.157 4.797 4.640 0.000 0.000 0.338 292 D C -1.385 174.882 176.300 -0.056 0.000 1.236 292 D CA -1.409 52.551 54.000 -0.067 0.000 0.845 292 D CB 0.485 41.252 40.800 -0.054 0.000 1.080 292 D HN 0.039 nan 8.370 nan 0.000 0.497 293 P HA -0.023 nan 4.420 nan 0.000 0.220 293 P C 0.378 177.655 177.300 -0.038 0.000 1.148 293 P CA 0.187 63.257 63.100 -0.049 0.000 0.803 293 P CB 0.724 32.389 31.700 -0.058 0.000 0.782 294 L N 0.751 121.951 121.223 -0.038 0.000 2.312 294 L HA 0.191 4.531 4.340 0.000 0.000 0.281 294 L C 1.154 178.009 176.870 -0.026 0.000 1.070 294 L CA -0.461 54.361 54.840 -0.030 0.000 0.805 294 L CB 1.282 43.322 42.059 -0.032 0.000 1.174 294 L HN -0.017 nan 8.230 nan 0.000 0.434 295 S N 0.935 116.623 115.700 -0.020 0.000 2.713 295 S HA 0.384 4.854 4.470 0.000 0.000 0.277 295 S C -0.301 174.289 174.600 -0.017 0.000 1.168 295 S CA -0.860 57.330 58.200 -0.017 0.000 0.994 295 S CB 1.142 64.335 63.200 -0.012 0.000 1.054 295 S HN 0.624 nan 8.310 nan 0.000 0.555 296 E N 0.090 120.281 120.200 -0.016 0.000 2.283 296 E HA 0.492 4.842 4.350 0.000 0.000 0.278 296 E C -0.989 175.602 176.600 -0.015 0.000 1.027 296 E CA -0.543 55.847 56.400 -0.017 0.000 0.843 296 E CB 0.688 30.379 29.700 -0.015 0.000 1.062 296 E HN 0.503 nan 8.360 nan 0.000 0.401 297 K N 2.147 122.536 120.400 -0.019 0.000 2.561 297 K HA 0.376 4.696 4.320 0.000 0.000 0.254 297 K C -0.938 175.645 176.600 -0.028 0.000 0.942 297 K CA -0.419 55.856 56.287 -0.020 0.000 0.818 297 K CB 1.742 34.231 32.500 -0.018 0.000 1.306 297 K HN 0.547 nan 8.250 nan 0.000 0.435 298 G N 2.804 111.585 108.800 -0.032 0.000 2.441 298 G HA2 0.138 4.098 3.960 0.000 0.000 0.243 298 G HA3 0.138 4.098 3.960 0.000 0.000 0.243 298 G C 0.618 175.482 174.900 -0.060 0.000 1.281 298 G CA -0.353 44.722 45.100 -0.042 0.000 0.854 298 G HN 0.686 nan 8.290 nan 0.000 0.560 299 L N 1.922 123.110 121.223 -0.059 0.000 2.081 299 L HA -0.067 4.273 4.340 0.000 0.000 0.212 299 L C 2.554 179.359 176.870 -0.109 0.000 1.080 299 L CA 2.638 57.435 54.840 -0.071 0.000 0.754 299 L CB -0.291 41.734 42.059 -0.056 0.000 0.893 299 L HN 0.643 nan 8.230 nan 0.000 0.433 300 T N -4.339 110.143 114.554 -0.120 0.000 3.269 300 T HA 0.261 4.611 4.350 0.000 0.000 0.269 300 T C 0.341 174.897 174.700 -0.239 0.000 0.993 300 T CA -0.299 61.689 62.100 -0.187 0.000 0.909 300 T CB -0.593 68.195 68.868 -0.134 0.000 1.115 300 T HN 0.142 nan 8.240 nan 0.000 0.543 301 T N 2.252 116.691 114.554 -0.192 0.000 2.771 301 T HA 0.518 4.868 4.350 0.000 0.000 0.281 301 T C -0.494 174.113 174.700 -0.156 0.000 0.982 301 T CA -0.495 61.521 62.100 -0.140 0.000 0.978 301 T CB 0.653 69.491 68.868 -0.049 0.000 0.930 301 T HN 0.220 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 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758