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 3cq5_1_A DATA FIRST_RESID 3 DATA SEQUENCE KITLSDLPLR EELRGEHAYG APQLNVDIRL NTNENPYPPS EALVADLVAT DATA SEQUENCE VDKIATELNR YPERDAVELR DELAAYITKQ TGVAVTRDNL WAANGSNEIL DATA SEQUENCE QQLLQAFGGP GRTALGFQPS YSMHPILAKG THTEFIAVSR GADFRIDMDV DATA SEQUENCE ALEEIRAKQP DIVFVTTPNN PTGDVTSLDD VERIINVAPG IVIVDEAYAE DATA SEQUENCE FSPSPSATTL LEKYPTKLVV SRTMSKAFDF AGGRLGYFVA NPAFIDAVML DATA SEQUENCE VRLPYHLSAL SQAAAIVALR HSADTLGTVE KLSVERVRVA ARLEELGYAV DATA SEQUENCE VPSESNFVFF GDFSDQHAAW QAFLDRGVLI RDVGIAGHLR TTIGVPEEND DATA SEQUENCE AFLDAAAEII KLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -0.606 119.966 120.570 0.003 0.000 2.822 4 I HA 0.690 4.865 4.170 0.008 0.000 0.312 4 I C 0.008 176.126 176.117 0.002 0.000 1.011 4 I CA -0.317 60.985 61.300 0.002 0.000 1.105 4 I CB 2.104 40.105 38.000 0.002 0.000 1.291 4 I HN 0.576 nan 8.210 nan 0.000 0.474 5 T N 1.253 115.807 114.554 0.001 0.000 2.864 5 T HA 0.323 4.678 4.350 0.008 0.000 0.289 5 T C 0.584 175.283 174.700 -0.001 0.000 1.082 5 T CA -0.721 61.379 62.100 0.000 0.000 1.009 5 T CB 1.428 70.296 68.868 -0.000 0.000 1.234 5 T HN 0.708 nan 8.240 nan 0.000 0.526 6 L N 1.668 122.889 121.223 -0.003 0.000 2.081 6 L HA -0.055 4.289 4.340 0.008 0.000 0.212 6 L C 2.642 179.508 176.870 -0.007 0.000 1.080 6 L CA 2.811 57.647 54.840 -0.006 0.000 0.754 6 L CB -1.248 40.805 42.059 -0.011 0.000 0.893 6 L HN 0.923 nan 8.230 nan 0.000 0.433 7 S N -1.867 113.828 115.700 -0.008 0.000 2.419 7 S HA -0.172 4.303 4.470 0.008 0.000 0.233 7 S C 1.570 176.167 174.600 -0.004 0.000 1.016 7 S CA 1.182 59.377 58.200 -0.008 0.000 0.974 7 S CB -0.705 62.491 63.200 -0.007 0.000 0.786 7 S HN 0.551 nan 8.310 nan 0.000 0.492 8 D N 1.252 121.651 120.400 -0.003 0.000 2.347 8 D HA 0.194 4.839 4.640 0.008 0.000 0.215 8 D C 0.502 176.802 176.300 -0.000 0.000 0.976 8 D CA 0.323 54.323 54.000 -0.001 0.000 0.884 8 D CB -0.004 40.796 40.800 0.000 0.000 0.915 8 D HN 0.442 nan 8.370 nan 0.000 0.526 9 L N 1.812 123.035 121.223 -0.001 0.000 2.379 9 L HA 0.248 4.593 4.340 0.008 0.000 0.269 9 L C -1.783 175.087 176.870 0.000 0.000 1.084 9 L CA -1.746 53.095 54.840 0.001 0.000 0.802 9 L CB 0.750 42.810 42.059 0.001 0.000 1.175 9 L HN -0.260 nan 8.230 nan 0.000 0.448 10 P HA 0.094 nan 4.420 nan 0.000 0.228 10 P C -0.242 177.061 177.300 0.004 0.000 1.748 10 P CA -0.359 62.742 63.100 0.002 0.000 0.909 10 P CB -0.014 31.688 31.700 0.003 0.000 1.882 11 L N 1.023 122.248 121.223 0.002 0.000 2.506 11 L HA 0.039 4.384 4.340 0.008 0.000 0.281 11 L C 0.887 177.760 176.870 0.006 0.000 1.228 11 L CA 0.144 54.986 54.840 0.003 0.000 0.850 11 L CB 0.069 42.126 42.059 -0.004 0.000 1.110 11 L HN 0.107 nan 8.230 nan 0.000 0.496 12 R N 2.533 123.041 120.500 0.014 0.000 2.640 12 R HA -0.083 4.262 4.340 0.008 0.000 0.270 12 R C 1.010 177.318 176.300 0.014 0.000 1.024 12 R CA 0.200 56.313 56.100 0.022 0.000 1.085 12 R CB 0.338 30.665 30.300 0.045 0.000 0.963 12 R HN 0.696 nan 8.270 nan 0.000 0.426 13 E N 2.812 123.019 120.200 0.013 0.000 2.058 13 E HA -0.263 4.092 4.350 0.008 0.000 0.194 13 E C 1.456 178.059 176.600 0.005 0.000 0.997 13 E CA 2.118 58.522 56.400 0.006 0.000 0.801 13 E CB 0.068 29.772 29.700 0.007 0.000 0.746 13 E HN 0.714 nan 8.360 nan 0.000 0.450 14 E N 0.153 120.364 120.200 0.019 0.000 2.401 14 E HA -0.180 4.175 4.350 0.008 0.000 0.199 14 E C 1.705 178.303 176.600 -0.004 0.000 1.023 14 E CA 0.854 57.264 56.400 0.016 0.000 0.859 14 E CB -0.225 29.501 29.700 0.043 0.000 0.780 14 E HN 0.391 nan 8.360 nan 0.000 0.523 15 L N 0.466 121.684 121.223 -0.008 0.000 2.529 15 L HA 0.139 4.484 4.340 0.008 0.000 0.223 15 L C 0.905 177.744 176.870 -0.051 0.000 1.113 15 L CA -0.347 54.475 54.840 -0.029 0.000 0.861 15 L CB 0.027 42.075 42.059 -0.018 0.000 1.012 15 L HN -0.051 nan 8.230 nan 0.000 0.461 16 R N 1.055 121.530 120.500 -0.041 0.000 2.570 16 R HA 0.135 4.479 4.340 0.008 0.000 0.277 16 R C 1.127 177.378 176.300 -0.083 0.000 1.039 16 R CA 0.774 56.842 56.100 -0.054 0.000 1.065 16 R CB -0.291 29.989 30.300 -0.033 0.000 0.964 16 R HN 0.334 nan 8.270 nan 0.000 0.428 17 G N 1.724 110.450 108.800 -0.123 0.000 2.155 17 G HA2 -0.254 3.711 3.960 0.008 0.000 0.257 17 G HA3 -0.254 3.711 3.960 0.008 0.000 0.257 17 G C 0.099 174.795 174.900 -0.341 0.000 0.983 17 G CA 0.254 45.245 45.100 -0.181 0.000 0.676 17 G HN 0.535 nan 8.290 nan 0.000 0.528 18 E N -0.106 119.902 120.200 -0.319 0.000 2.280 18 E HA 0.630 4.984 4.350 0.008 0.000 0.264 18 E C -0.081 176.211 176.600 -0.513 0.000 1.064 18 E CA -0.379 55.830 56.400 -0.319 0.000 0.900 18 E CB 0.834 30.459 29.700 -0.125 0.000 1.123 18 E HN 0.603 nan 8.360 nan 0.000 0.418 19 H N -1.118 117.945 119.070 -0.012 0.000 2.747 19 H HA 0.533 5.094 4.556 0.007 0.000 0.371 19 H C -0.543 174.786 175.328 0.002 0.000 1.161 19 H CA -0.816 55.224 56.048 -0.013 0.000 1.167 19 H CB 1.611 31.355 29.762 -0.030 0.000 1.732 19 H HN 0.540 nan 8.280 nan 0.000 0.544 20 A N 1.775 124.666 122.820 0.119 0.000 2.440 20 A HA 0.187 4.512 4.320 0.008 0.000 0.251 20 A C -0.862 176.776 177.584 0.089 0.000 1.089 20 A CA -0.149 51.939 52.037 0.086 0.000 0.779 20 A CB -0.328 18.706 19.000 0.056 0.000 1.022 20 A HN 0.686 nan 8.150 nan 0.000 0.492 21 Y N 1.724 122.016 120.300 -0.013 0.000 2.346 21 Y HA 0.462 5.016 4.550 0.007 0.000 0.330 21 Y C 0.711 176.598 175.900 -0.023 0.000 1.178 21 Y CA 1.083 59.163 58.100 -0.034 0.000 1.331 21 Y CB 0.804 39.227 38.460 -0.062 0.000 1.253 21 Y HN 1.256 nan 8.280 nan 0.000 0.529 22 G N 2.866 111.214 108.800 -0.753 0.000 2.306 22 G HA2 0.423 4.387 3.960 0.008 0.000 0.340 22 G HA3 0.423 4.387 3.960 0.008 0.000 0.340 22 G C -1.496 173.184 174.900 -0.367 0.000 1.630 22 G CA -0.660 44.162 45.100 -0.464 0.000 0.937 22 G HN 0.973 nan 8.290 nan 0.000 0.693 23 A N 2.677 125.343 122.820 -0.256 0.000 2.483 23 A HA 0.679 5.004 4.320 0.008 0.000 0.238 23 A C -1.093 176.457 177.584 -0.058 0.000 1.070 23 A CA -0.331 51.622 52.037 -0.139 0.000 0.770 23 A CB -0.374 18.594 19.000 -0.053 0.000 1.008 23 A HN 0.767 nan 8.150 nan 0.000 0.497 24 P HA 0.060 nan 4.420 nan 0.000 0.265 24 P C -0.851 176.482 177.300 0.056 0.000 1.193 24 P CA 0.251 63.381 63.100 0.050 0.000 0.765 24 P CB 0.340 32.129 31.700 0.147 0.000 0.823 25 Q N 2.250 122.071 119.800 0.035 0.000 2.835 25 Q HA 0.288 4.632 4.340 0.008 0.000 0.235 25 Q C -0.420 175.598 176.000 0.031 0.000 1.313 25 Q CA -0.184 55.636 55.803 0.028 0.000 1.053 25 Q CB -0.160 28.588 28.738 0.017 0.000 1.443 25 Q HN 0.429 nan 8.270 nan 0.000 0.576 26 L N 1.770 123.016 121.223 0.038 0.000 2.272 26 L HA 0.266 4.611 4.340 0.008 0.000 0.289 26 L C 0.451 177.325 176.870 0.007 0.000 1.032 26 L CA -0.704 54.151 54.840 0.026 0.000 0.810 26 L CB 0.934 43.013 42.059 0.033 0.000 1.205 26 L HN 0.331 nan 8.230 nan 0.000 0.422 27 N N 3.353 122.054 118.700 0.002 0.000 3.193 27 N HA 0.143 4.888 4.740 0.008 0.000 0.312 27 N C -0.473 175.029 175.510 -0.012 0.000 1.261 27 N CA -0.363 52.684 53.050 -0.004 0.000 1.208 27 N CB 0.028 38.513 38.487 -0.003 0.000 1.471 27 N HN 0.388 nan 8.380 nan 0.000 0.548 28 V N -1.551 118.352 119.914 -0.019 0.000 3.109 28 V HA 0.434 4.558 4.120 0.008 0.000 0.317 28 V C 1.039 177.120 176.094 -0.021 0.000 1.074 28 V CA -0.565 61.718 62.300 -0.027 0.000 1.033 28 V CB 1.243 33.038 31.823 -0.047 0.000 1.111 28 V HN 0.076 nan 8.190 nan 0.000 0.458 29 D N 0.296 120.684 120.400 -0.020 0.000 2.144 29 D HA 0.033 4.678 4.640 0.008 0.000 0.199 29 D C 0.560 176.852 176.300 -0.013 0.000 0.984 29 D CA 1.776 55.768 54.000 -0.014 0.000 0.834 29 D CB 0.040 40.834 40.800 -0.011 0.000 0.955 29 D HN 0.406 nan 8.370 nan 0.000 0.465 30 I N 1.538 122.101 120.570 -0.012 0.000 2.411 30 I HA 0.238 4.413 4.170 0.008 0.000 0.284 30 I C -0.109 175.997 176.117 -0.018 0.000 1.012 30 I CA -0.327 60.969 61.300 -0.008 0.000 1.119 30 I CB 1.366 39.377 38.000 0.018 0.000 1.261 30 I HN -0.298 nan 8.210 nan 0.000 0.448 31 R N 7.312 127.796 120.500 -0.026 0.000 2.320 31 R HA 0.565 4.910 4.340 0.008 0.000 0.319 31 R C -0.491 175.785 176.300 -0.040 0.000 0.969 31 R CA -0.487 55.596 56.100 -0.027 0.000 0.857 31 R CB 1.906 32.196 30.300 -0.016 0.000 1.160 31 R HN 0.552 nan 8.270 nan 0.000 0.491 32 L N 3.793 124.984 121.223 -0.055 0.000 3.025 32 L HA 0.185 4.530 4.340 0.008 0.000 0.307 32 L C 0.645 177.467 176.870 -0.079 0.000 1.303 32 L CA -0.099 54.686 54.840 -0.092 0.000 0.817 32 L CB 0.275 42.233 42.059 -0.167 0.000 1.227 32 L HN 0.535 nan 8.230 nan 0.000 0.571 33 N N -1.485 117.196 118.700 -0.031 0.000 2.166 33 N HA -0.002 4.742 4.740 0.008 0.000 0.213 33 N C 0.836 176.340 175.510 -0.009 0.000 1.222 33 N CA 0.564 53.611 53.050 -0.005 0.000 0.900 33 N CB 0.534 39.052 38.487 0.053 0.000 1.055 33 N HN 0.213 nan 8.380 nan 0.000 0.515 34 T N -3.036 111.518 114.554 0.000 0.000 3.231 34 T HA 0.269 4.624 4.350 0.008 0.000 0.292 34 T C -0.090 174.639 174.700 0.049 0.000 1.001 34 T CA -0.408 61.704 62.100 0.021 0.000 0.920 34 T CB -0.198 68.693 68.868 0.039 0.000 1.140 34 T HN -0.030 nan 8.240 nan 0.000 0.525 35 N N 1.279 120.005 118.700 0.043 0.000 2.782 35 N HA -0.136 4.609 4.740 0.008 0.000 0.251 35 N C -0.549 175.069 175.510 0.179 0.000 1.101 35 N CA 0.921 54.048 53.050 0.129 0.000 0.764 35 N CB -1.487 37.131 38.487 0.218 0.000 1.122 35 N HN 0.748 nan 8.380 nan 0.000 0.561 36 E N 0.591 120.861 120.200 0.117 0.000 2.383 36 E HA 0.110 4.465 4.350 0.008 0.000 0.264 36 E C 0.679 177.367 176.600 0.146 0.000 1.050 36 E CA -0.518 55.959 56.400 0.128 0.000 0.896 36 E CB 0.471 30.218 29.700 0.078 0.000 0.982 36 E HN 0.131 nan 8.360 nan 0.000 0.424 37 N N 3.309 122.130 118.700 0.201 0.000 2.468 37 N HA -0.003 4.742 4.740 0.008 0.000 0.265 37 N C -1.686 173.896 175.510 0.121 0.000 1.199 37 N CA -1.389 51.796 53.050 0.225 0.000 0.928 37 N CB 0.836 39.496 38.487 0.289 0.000 1.059 37 N HN 0.283 nan 8.380 nan 0.000 0.467 38 P HA -0.017 nan 4.420 nan 0.000 0.241 38 P C -0.434 176.725 177.300 -0.234 0.000 1.191 38 P CA 0.525 63.533 63.100 -0.153 0.000 0.771 38 P CB 0.068 31.592 31.700 -0.293 0.000 0.929 39 Y N 1.830 122.172 120.300 0.070 0.000 2.335 39 Y HA 0.293 4.847 4.550 0.008 0.000 0.331 39 Y C -1.672 174.266 175.900 0.064 0.000 1.094 39 Y CA -2.644 55.493 58.100 0.061 0.000 1.253 39 Y CB -0.329 38.169 38.460 0.062 0.000 1.203 39 Y HN -0.043 nan 8.280 nan 0.000 0.508 40 P HA 0.111 nan 4.420 nan 0.000 0.272 40 P C -2.499 174.886 177.300 0.143 0.000 1.223 40 P CA -1.263 61.914 63.100 0.129 0.000 0.784 40 P CB 0.057 31.810 31.700 0.088 0.000 0.923 41 P HA -0.005 nan 4.420 nan 0.000 0.266 41 P C 0.060 177.399 177.300 0.064 0.000 1.193 41 P CA 0.197 63.369 63.100 0.119 0.000 0.770 41 P CB 0.105 31.891 31.700 0.142 0.000 0.836 42 S N 1.081 116.797 115.700 0.027 0.000 2.579 42 S HA 0.036 4.510 4.470 0.008 0.000 0.275 42 S C 1.100 175.681 174.600 -0.033 0.000 1.345 42 S CA -0.255 57.943 58.200 -0.005 0.000 1.031 42 S CB 0.412 63.597 63.200 -0.025 0.000 0.892 42 S HN 0.451 nan 8.310 nan 0.000 0.529 43 E N 1.681 121.870 120.200 -0.018 0.000 2.118 43 E HA -0.174 4.180 4.350 0.008 0.000 0.195 43 E C 2.351 178.919 176.600 -0.053 0.000 0.992 43 E CA 1.351 57.738 56.400 -0.022 0.000 0.804 43 E CB -0.477 29.221 29.700 -0.004 0.000 0.741 43 E HN 0.843 nan 8.360 nan 0.000 0.458 44 A N 1.385 124.164 122.820 -0.069 0.000 1.902 44 A HA -0.169 4.156 4.320 0.008 0.000 0.217 44 A C 2.185 179.584 177.584 -0.309 0.000 1.181 44 A CA 1.040 53.024 52.037 -0.089 0.000 0.623 44 A CB -0.666 18.335 19.000 0.002 0.000 0.818 44 A HN 0.282 nan 8.150 nan 0.000 0.443 45 L N -0.141 120.772 121.223 -0.516 0.000 2.017 45 L HA -0.157 4.188 4.340 0.008 0.000 0.208 45 L C 2.421 179.136 176.870 -0.259 0.000 1.073 45 L CA 1.738 56.165 54.840 -0.689 0.000 0.745 45 L CB -0.284 41.522 42.059 -0.422 0.000 0.894 45 L HN 0.224 nan 8.230 nan 0.000 0.432 46 V N 0.390 120.231 119.914 -0.123 0.000 2.287 46 V HA -0.339 3.786 4.120 0.008 0.000 0.248 46 V C 2.834 178.908 176.094 -0.034 0.000 1.053 46 V CA 1.846 64.123 62.300 -0.040 0.000 1.027 46 V CB -1.229 30.587 31.823 -0.012 0.000 0.646 46 V HN 0.629 nan 8.190 nan 0.000 0.447 47 A N -0.235 122.560 122.820 -0.041 0.000 1.933 47 A HA -0.290 4.034 4.320 0.008 0.000 0.218 47 A C 2.123 179.706 177.584 -0.002 0.000 1.175 47 A CA 2.041 54.069 52.037 -0.015 0.000 0.628 47 A CB -0.665 18.332 19.000 -0.006 0.000 0.814 47 A HN 0.564 nan 8.150 nan 0.000 0.444 48 D N -0.384 120.011 120.400 -0.007 0.000 2.117 48 D HA -0.141 4.504 4.640 0.008 0.000 0.197 48 D C 1.815 178.132 176.300 0.028 0.000 0.987 48 D CA 1.326 55.351 54.000 0.042 0.000 0.829 48 D CB -0.275 40.611 40.800 0.142 0.000 0.961 48 D HN 0.249 nan 8.370 nan 0.000 0.460 49 L N 0.258 121.487 121.223 0.009 0.000 2.017 49 L HA -0.123 4.222 4.340 0.008 0.000 0.208 49 L C 2.455 179.336 176.870 0.019 0.000 1.073 49 L CA 1.363 56.218 54.840 0.025 0.000 0.745 49 L CB -0.763 41.322 42.059 0.044 0.000 0.894 49 L HN -0.056 nan 8.230 nan 0.000 0.432 50 V N 0.119 120.040 119.914 0.012 0.000 2.287 50 V HA -0.317 3.808 4.120 0.008 0.000 0.248 50 V C 2.796 178.895 176.094 0.008 0.000 1.053 50 V CA 1.743 64.048 62.300 0.008 0.000 1.027 50 V CB -1.377 30.449 31.823 0.005 0.000 0.646 50 V HN 0.623 nan 8.190 nan 0.000 0.447 51 A N -0.564 122.262 122.820 0.010 0.000 1.930 51 A HA -0.201 4.123 4.320 0.008 0.000 0.217 51 A C 2.393 179.982 177.584 0.009 0.000 1.175 51 A CA 2.374 54.417 52.037 0.010 0.000 0.627 51 A CB -0.903 18.105 19.000 0.014 0.000 0.815 51 A HN 0.505 nan 8.150 nan 0.000 0.443 52 T N -0.241 114.321 114.554 0.012 0.000 2.708 52 T HA -0.126 4.229 4.350 0.008 0.000 0.266 52 T C 1.888 176.591 174.700 0.005 0.000 1.037 52 T CA 1.644 63.749 62.100 0.009 0.000 1.146 52 T CB -0.473 68.402 68.868 0.013 0.000 0.865 52 T HN 0.146 nan 8.240 nan 0.000 0.435 53 V N 1.979 121.897 119.914 0.006 0.000 2.332 53 V HA -0.188 3.937 4.120 0.008 0.000 0.248 53 V C 2.453 178.546 176.094 -0.002 0.000 1.055 53 V CA 1.893 64.194 62.300 0.001 0.000 1.038 53 V CB -0.614 31.210 31.823 0.002 0.000 0.651 53 V HN 0.452 nan 8.190 nan 0.000 0.450 54 D N -0.050 120.350 120.400 -0.000 0.000 2.144 54 D HA -0.198 4.447 4.640 0.008 0.000 0.199 54 D C 2.227 178.526 176.300 -0.002 0.000 0.984 54 D CA 1.423 55.422 54.000 -0.002 0.000 0.834 54 D CB -0.080 40.720 40.800 0.000 0.000 0.955 54 D HN 0.414 nan 8.370 nan 0.000 0.465 55 K N -0.018 120.382 120.400 -0.001 0.000 2.031 55 K HA -0.056 4.268 4.320 0.008 0.000 0.205 55 K C 2.230 178.827 176.600 -0.004 0.000 1.049 55 K CA 1.268 57.554 56.287 -0.002 0.000 0.939 55 K CB -0.146 32.354 32.500 -0.000 0.000 0.717 55 K HN 0.344 nan 8.250 nan 0.000 0.438 56 I N -2.870 117.697 120.570 -0.005 0.000 3.603 56 I HA 0.204 4.379 4.170 0.008 0.000 0.297 56 I C 1.863 177.972 176.117 -0.012 0.000 1.269 56 I CA 0.483 61.778 61.300 -0.008 0.000 1.361 56 I CB 0.143 38.139 38.000 -0.008 0.000 1.063 56 I HN -0.066 nan 8.210 nan 0.000 0.448 57 A N 2.249 125.061 122.820 -0.012 0.000 2.024 57 A HA -0.183 4.142 4.320 0.008 0.000 0.220 57 A C 2.368 179.940 177.584 -0.020 0.000 1.164 57 A CA 2.307 54.334 52.037 -0.017 0.000 0.643 57 A CB -1.337 17.654 19.000 -0.015 0.000 0.806 57 A HN 0.654 nan 8.150 nan 0.000 0.451 58 T N -2.758 111.787 114.554 -0.015 0.000 3.113 58 T HA 0.029 4.384 4.350 0.008 0.000 0.263 58 T C 0.865 175.554 174.700 -0.018 0.000 1.143 58 T CA 1.107 63.198 62.100 -0.016 0.000 1.090 58 T CB -0.006 68.855 68.868 -0.011 0.000 0.922 58 T HN 0.418 nan 8.240 nan 0.000 0.521 59 E N 0.368 120.556 120.200 -0.020 0.000 2.501 59 E HA 0.319 4.674 4.350 0.008 0.000 0.200 59 E C 1.548 178.125 176.600 -0.038 0.000 1.016 59 E CA -0.118 56.269 56.400 -0.022 0.000 0.921 59 E CB 0.157 29.849 29.700 -0.012 0.000 1.034 59 E HN 0.507 nan 8.360 nan 0.000 0.468 60 L N 1.907 123.103 121.223 -0.045 0.000 2.456 60 L HA -0.126 4.219 4.340 0.008 0.000 0.224 60 L C 2.008 178.819 176.870 -0.099 0.000 1.148 60 L CA 0.658 55.458 54.840 -0.066 0.000 0.825 60 L CB -0.367 41.658 42.059 -0.056 0.000 0.937 60 L HN 0.161 nan 8.230 nan 0.000 0.450 61 N N 0.047 118.696 118.700 -0.085 0.000 2.453 61 N HA -0.116 4.628 4.740 0.008 0.000 0.183 61 N C 0.606 176.030 175.510 -0.143 0.000 1.041 61 N CA 0.594 53.580 53.050 -0.106 0.000 0.900 61 N CB 0.013 38.459 38.487 -0.068 0.000 0.961 61 N HN 0.175 nan 8.380 nan 0.000 0.443 62 R N 0.493 120.924 120.500 -0.115 0.000 2.486 62 R HA 0.234 4.579 4.340 0.008 0.000 0.286 62 R C -0.378 175.829 176.300 -0.156 0.000 0.999 62 R CA -0.875 55.169 56.100 -0.092 0.000 0.993 62 R CB 0.179 30.471 30.300 -0.014 0.000 1.084 62 R HN 0.102 nan 8.270 nan 0.000 0.487 63 Y N 2.648 122.857 120.300 -0.150 0.000 2.788 63 Y HA -0.021 4.533 4.550 0.008 0.000 0.341 63 Y C -1.022 174.837 175.900 -0.069 0.000 1.258 63 Y CA -0.040 57.915 58.100 -0.242 0.000 1.503 63 Y CB -0.235 37.836 38.460 -0.648 0.000 1.325 63 Y HN 0.422 nan 8.280 nan 0.000 0.614 64 P HA -0.026 nan 4.420 nan 0.000 0.275 64 P C -0.587 176.865 177.300 0.253 0.000 1.266 64 P CA -0.476 62.720 63.100 0.159 0.000 0.793 64 P CB 0.598 32.374 31.700 0.127 0.000 1.074 65 E N 1.027 121.316 120.200 0.148 0.000 2.351 65 E HA -0.066 4.289 4.350 0.008 0.000 0.266 65 E C 1.177 177.854 176.600 0.128 0.000 1.031 65 E CA 0.124 56.604 56.400 0.133 0.000 0.911 65 E CB 0.299 30.036 29.700 0.062 0.000 0.986 65 E HN 0.355 nan 8.360 nan 0.000 0.446 66 R N 3.750 124.321 120.500 0.120 0.000 2.092 66 R HA -0.127 4.218 4.340 0.008 0.000 0.231 66 R C 0.281 176.588 176.300 0.011 0.000 1.119 66 R CA 1.407 57.485 56.100 -0.038 0.000 0.970 66 R CB 0.324 30.431 30.300 -0.321 0.000 0.864 66 R HN 0.414 nan 8.270 nan 0.000 0.440 67 D N -0.314 120.110 120.400 0.040 0.000 2.349 67 D HA 0.135 4.780 4.640 0.008 0.000 0.214 67 D C 0.305 176.607 176.300 0.002 0.000 1.063 67 D CA 0.762 54.815 54.000 0.088 0.000 0.847 67 D CB 0.821 41.690 40.800 0.115 0.000 0.933 67 D HN 0.288 nan 8.370 nan 0.000 0.513 68 A N 0.246 123.038 122.820 -0.046 0.000 2.745 68 A HA -0.242 4.082 4.320 0.008 0.000 0.296 68 A C 1.791 179.330 177.584 -0.075 0.000 1.500 68 A CA 0.564 52.539 52.037 -0.103 0.000 0.766 68 A CB -2.091 16.773 19.000 -0.227 0.000 1.030 68 A HN 0.194 nan 8.150 nan 0.000 0.489 69 V N -0.490 119.409 119.914 -0.025 0.000 2.343 69 V HA -0.272 3.853 4.120 0.008 0.000 0.247 69 V C 2.373 178.449 176.094 -0.030 0.000 1.051 69 V CA 2.676 64.971 62.300 -0.009 0.000 1.036 69 V CB -0.419 31.412 31.823 0.013 0.000 0.654 69 V HN 0.874 nan 8.190 nan 0.000 0.451 70 E N -0.202 119.976 120.200 -0.037 0.000 2.072 70 E HA -0.250 4.105 4.350 0.008 0.000 0.191 70 E C 2.205 178.761 176.600 -0.073 0.000 0.985 70 E CA 1.426 57.799 56.400 -0.045 0.000 0.801 70 E CB -0.130 29.547 29.700 -0.039 0.000 0.750 70 E HN 0.433 nan 8.360 nan 0.000 0.452 71 L N 1.472 122.636 121.223 -0.098 0.000 2.012 71 L HA -0.182 4.163 4.340 0.008 0.000 0.210 71 L C 2.243 179.020 176.870 -0.156 0.000 1.073 71 L CA 1.819 56.573 54.840 -0.144 0.000 0.748 71 L CB -0.358 41.599 42.059 -0.171 0.000 0.891 71 L HN 0.003 nan 8.230 nan 0.000 0.431 72 R N -0.434 119.990 120.500 -0.128 0.000 2.120 72 R HA -0.136 4.208 4.340 0.008 0.000 0.234 72 R C 1.940 178.200 176.300 -0.067 0.000 1.123 72 R CA 1.304 57.342 56.100 -0.104 0.000 0.975 72 R CB -0.474 29.793 30.300 -0.055 0.000 0.866 72 R HN 0.458 nan 8.270 nan 0.000 0.446 73 D N 0.486 120.855 120.400 -0.051 0.000 2.097 73 D HA -0.143 4.502 4.640 0.008 0.000 0.195 73 D C 1.814 178.090 176.300 -0.041 0.000 0.989 73 D CA 1.133 55.114 54.000 -0.032 0.000 0.827 73 D CB -0.010 40.775 40.800 -0.026 0.000 0.966 73 D HN 0.161 nan 8.370 nan 0.000 0.456 74 E N 0.405 120.564 120.200 -0.068 0.000 2.107 74 E HA -0.047 4.308 4.350 0.008 0.000 0.191 74 E C 2.549 179.102 176.600 -0.078 0.000 0.982 74 E CA 0.099 56.456 56.400 -0.071 0.000 0.809 74 E CB -0.277 29.363 29.700 -0.100 0.000 0.756 74 E HN 0.353 nan 8.360 nan 0.000 0.459 75 L N 0.608 121.738 121.223 -0.156 0.000 2.046 75 L HA -0.155 4.190 4.340 0.008 0.000 0.208 75 L C 2.500 179.348 176.870 -0.038 0.000 1.077 75 L CA 1.229 55.939 54.840 -0.217 0.000 0.747 75 L CB -0.497 41.296 42.059 -0.443 0.000 0.896 75 L HN 0.068 nan 8.230 nan 0.000 0.432 76 A N -0.182 122.626 122.820 -0.020 0.000 1.930 76 A HA -0.119 4.206 4.320 0.008 0.000 0.217 76 A C 2.515 180.119 177.584 0.033 0.000 1.175 76 A CA 1.545 53.598 52.037 0.027 0.000 0.627 76 A CB -0.607 18.407 19.000 0.023 0.000 0.815 76 A HN 0.397 nan 8.150 nan 0.000 0.443 77 A N -1.270 121.567 122.820 0.029 0.000 1.902 77 A HA -0.094 4.231 4.320 0.008 0.000 0.217 77 A C 2.130 179.750 177.584 0.060 0.000 1.181 77 A CA 1.664 53.720 52.037 0.032 0.000 0.623 77 A CB -0.824 18.189 19.000 0.022 0.000 0.818 77 A HN 0.744 nan 8.150 nan 0.000 0.443 78 Y N 0.682 120.976 120.300 -0.010 0.000 2.114 78 Y HA -0.208 4.346 4.550 0.008 0.000 0.284 78 Y C 2.031 177.962 175.900 0.052 0.000 1.143 78 Y CA 1.698 59.817 58.100 0.032 0.000 1.135 78 Y CB -0.209 38.290 38.460 0.065 0.000 0.980 78 Y HN 0.228 nan 8.280 nan 0.000 0.499 79 I N -0.084 120.439 120.570 -0.077 0.000 2.286 79 I HA -0.280 3.895 4.170 0.008 0.000 0.248 79 I C 2.194 178.234 176.117 -0.129 0.000 1.115 79 I CA 1.891 63.114 61.300 -0.128 0.000 1.392 79 I CB -1.647 36.415 38.000 0.103 0.000 1.065 79 I HN 0.294 nan 8.210 nan 0.000 0.418 80 T N 0.691 115.207 114.554 -0.064 0.000 2.684 80 T HA -0.240 4.115 4.350 0.008 0.000 0.267 80 T C 1.997 176.647 174.700 -0.083 0.000 1.036 80 T CA 1.662 63.732 62.100 -0.049 0.000 1.148 80 T CB -0.125 68.731 68.868 -0.019 0.000 0.863 80 T HN 0.317 nan 8.240 nan 0.000 0.436 81 K N 0.454 120.786 120.400 -0.113 0.000 2.062 81 K HA -0.125 4.200 4.320 0.008 0.000 0.205 81 K C 2.503 179.000 176.600 -0.171 0.000 1.051 81 K CA 1.257 57.475 56.287 -0.114 0.000 0.941 81 K CB -0.075 32.378 32.500 -0.079 0.000 0.719 81 K HN 0.150 nan 8.250 nan 0.000 0.440 82 Q N 0.339 119.945 119.800 -0.324 0.000 2.079 82 Q HA -0.102 4.242 4.340 0.008 0.000 0.200 82 Q C 1.694 177.576 176.000 -0.197 0.000 0.974 82 Q CA 2.421 58.011 55.803 -0.354 0.000 0.840 82 Q CB -0.122 28.163 28.738 -0.755 0.000 0.898 82 Q HN 0.453 nan 8.270 nan 0.000 0.430 83 T N -4.959 109.499 114.554 -0.161 0.000 3.022 83 T HA 0.349 4.703 4.350 0.008 0.000 0.250 83 T C 1.335 176.004 174.700 -0.052 0.000 1.060 83 T CA 0.510 62.562 62.100 -0.080 0.000 1.013 83 T CB 0.332 69.172 68.868 -0.047 0.000 0.982 83 T HN 0.535 nan 8.240 nan 0.000 0.508 84 G N 0.975 109.740 108.800 -0.058 0.000 2.162 84 G HA2 -0.224 3.741 3.960 0.008 0.000 0.260 84 G HA3 -0.224 3.741 3.960 0.008 0.000 0.260 84 G C 0.032 174.920 174.900 -0.020 0.000 0.976 84 G CA 0.114 45.192 45.100 -0.036 0.000 0.655 84 G HN 0.782 nan 8.290 nan 0.000 0.533 85 V N 1.309 121.214 119.914 -0.015 0.000 2.364 85 V HA 0.700 4.824 4.120 0.008 0.000 0.272 85 V C 0.946 177.043 176.094 0.006 0.000 1.036 85 V CA -0.441 61.860 62.300 0.002 0.000 0.880 85 V CB 1.193 33.025 31.823 0.016 0.000 0.991 85 V HN 1.083 nan 8.190 nan 0.000 0.460 86 A N 6.094 128.919 122.820 0.008 0.000 2.484 86 A HA 0.550 4.874 4.320 0.008 0.000 0.268 86 A C 0.045 177.644 177.584 0.026 0.000 1.114 86 A CA 0.062 52.106 52.037 0.012 0.000 0.780 86 A CB -0.132 18.874 19.000 0.010 0.000 1.061 86 A HN 1.349 nan 8.150 nan 0.000 0.505 87 V N 0.538 120.471 119.914 0.031 0.000 3.130 87 V HA 0.966 5.090 4.120 0.008 0.000 0.310 87 V C -0.084 176.035 176.094 0.042 0.000 1.158 87 V CA -0.044 62.285 62.300 0.048 0.000 1.029 87 V CB 1.505 33.370 31.823 0.070 0.000 1.057 87 V HN 1.289 nan 8.190 nan 0.000 0.436 88 T N -1.017 113.567 114.554 0.051 0.000 2.858 88 T HA 0.492 4.847 4.350 0.008 0.000 0.285 88 T C 0.979 175.710 174.700 0.051 0.000 1.052 88 T CA -0.204 61.922 62.100 0.042 0.000 1.009 88 T CB 1.838 70.730 68.868 0.039 0.000 1.241 88 T HN 1.099 nan 8.240 nan 0.000 0.542 89 R N 0.415 120.938 120.500 0.040 0.000 2.170 89 R HA -0.114 4.230 4.340 0.008 0.000 0.242 89 R C 0.906 177.254 176.300 0.079 0.000 1.145 89 R CA 1.942 58.069 56.100 0.045 0.000 0.984 89 R CB -0.968 29.352 30.300 0.032 0.000 0.869 89 R HN 0.537 nan 8.270 nan 0.000 0.455 90 D N 0.848 121.297 120.400 0.081 0.000 2.218 90 D HA -0.107 4.538 4.640 0.008 0.000 0.204 90 D C 0.908 177.288 176.300 0.134 0.000 0.976 90 D CA 0.919 54.980 54.000 0.101 0.000 0.853 90 D CB -0.230 40.620 40.800 0.083 0.000 0.939 90 D HN 0.418 nan 8.370 nan 0.000 0.481 91 N N -0.079 118.700 118.700 0.131 0.000 2.336 91 N HA 0.023 4.768 4.740 0.008 0.000 0.189 91 N C -0.117 175.500 175.510 0.178 0.000 1.113 91 N CA 0.058 53.211 53.050 0.171 0.000 0.858 91 N CB 1.026 39.601 38.487 0.147 0.000 0.970 91 N HN 0.117 nan 8.380 nan 0.000 0.471 92 L N -0.112 121.185 121.223 0.123 0.000 2.346 92 L HA 0.483 4.828 4.340 0.008 0.000 0.274 92 L C -0.760 176.128 176.870 0.031 0.000 1.007 92 L CA -0.607 54.270 54.840 0.063 0.000 0.818 92 L CB 2.191 44.273 42.059 0.038 0.000 1.284 92 L HN 0.057 nan 8.230 nan 0.000 0.424 93 W N 3.409 124.445 121.300 -0.439 0.000 3.274 93 W HA 0.776 5.440 4.660 0.007 0.000 0.327 93 W C -1.647 174.727 176.519 -0.241 0.000 1.172 93 W CA -0.868 56.203 57.345 -0.457 0.000 1.217 93 W CB 2.217 31.117 29.460 -0.932 0.000 1.376 93 W HN 0.645 nan 8.180 nan 0.000 0.507 94 A N 3.106 125.406 122.820 -0.866 0.000 2.355 94 A HA 0.978 5.303 4.320 0.008 0.000 0.324 94 A C -1.238 176.067 177.584 -0.466 0.000 1.117 94 A CA -0.139 51.609 52.037 -0.480 0.000 0.785 94 A CB 1.633 20.424 19.000 -0.347 0.000 1.254 94 A HN 1.186 nan 8.150 nan 0.000 0.453 95 A N 0.839 123.606 122.820 -0.089 0.000 2.529 95 A HA 0.670 4.994 4.320 0.008 0.000 0.296 95 A C -0.948 176.681 177.584 0.074 0.000 1.205 95 A CA -0.829 51.274 52.037 0.111 0.000 0.671 95 A CB 0.629 19.809 19.000 0.301 0.000 1.301 95 A HN 0.690 nan 8.150 nan 0.000 0.450 96 N N 1.318 120.090 118.700 0.121 0.000 2.671 96 N HA 0.405 5.150 4.740 0.008 0.000 0.274 96 N C 0.442 176.011 175.510 0.098 0.000 1.188 96 N CA 1.437 54.534 53.050 0.079 0.000 1.065 96 N CB 0.034 38.569 38.487 0.080 0.000 1.415 96 N HN 1.505 nan 8.380 nan 0.000 0.511 97 G N 0.607 109.461 108.800 0.091 0.000 2.755 97 G HA2 -0.256 3.709 3.960 0.008 0.000 0.686 97 G HA3 -0.256 3.709 3.960 0.008 0.000 0.686 97 G C 0.785 175.764 174.900 0.132 0.000 1.427 97 G CA -0.402 44.759 45.100 0.102 0.000 0.873 97 G HN 0.320 nan 8.290 nan 0.000 0.580 98 S N 0.369 116.142 115.700 0.121 0.000 2.407 98 S HA -0.210 4.265 4.470 0.008 0.000 0.235 98 S C 2.222 176.935 174.600 0.187 0.000 1.036 98 S CA 2.177 60.465 58.200 0.148 0.000 1.013 98 S CB -0.385 62.881 63.200 0.111 0.000 0.820 98 S HN 0.688 nan 8.310 nan 0.000 0.476 99 N N 0.490 119.292 118.700 0.170 0.000 2.104 99 N HA -0.170 4.575 4.740 0.008 0.000 0.190 99 N C 1.918 177.518 175.510 0.150 0.000 1.024 99 N CA 1.297 54.438 53.050 0.151 0.000 0.853 99 N CB -0.116 38.438 38.487 0.111 0.000 1.008 99 N HN 0.493 nan 8.380 nan 0.000 0.424 100 E N 0.572 120.870 120.200 0.163 0.000 2.107 100 E HA -0.109 4.245 4.350 0.008 0.000 0.191 100 E C 1.824 178.571 176.600 0.245 0.000 0.982 100 E CA 0.504 57.017 56.400 0.187 0.000 0.809 100 E CB 0.216 30.036 29.700 0.201 0.000 0.756 100 E HN 0.225 nan 8.360 nan 0.000 0.459 101 I N 1.274 122.013 120.570 0.282 0.000 2.163 101 I HA -0.307 3.867 4.170 0.008 0.000 0.243 101 I C 2.404 178.715 176.117 0.323 0.000 1.085 101 I CA 1.345 62.874 61.300 0.382 0.000 1.347 101 I CB -1.008 37.225 38.000 0.390 0.000 1.044 101 I HN 0.292 nan 8.210 nan 0.000 0.408 102 L N -0.182 121.196 121.223 0.259 0.000 2.093 102 L HA -0.226 4.119 4.340 0.008 0.000 0.208 102 L C 2.663 179.654 176.870 0.202 0.000 1.085 102 L CA 1.122 56.106 54.840 0.239 0.000 0.755 102 L CB -0.616 41.591 42.059 0.247 0.000 0.904 102 L HN 0.355 nan 8.230 nan 0.000 0.435 103 Q N 0.220 120.121 119.800 0.169 0.000 2.061 103 Q HA -0.291 4.054 4.340 0.008 0.000 0.204 103 Q C 2.213 178.293 176.000 0.133 0.000 0.984 103 Q CA 1.976 57.856 55.803 0.129 0.000 0.846 103 Q CB -0.031 28.770 28.738 0.106 0.000 0.902 103 Q HN 0.543 nan 8.270 nan 0.000 0.421 104 Q N -0.009 119.891 119.800 0.168 0.000 2.084 104 Q HA -0.139 4.205 4.340 0.008 0.000 0.202 104 Q C 2.270 178.353 176.000 0.139 0.000 0.978 104 Q CA 1.414 57.307 55.803 0.150 0.000 0.844 104 Q CB -0.049 28.823 28.738 0.222 0.000 0.898 104 Q HN 0.424 nan 8.270 nan 0.000 0.426 105 L N 0.154 121.491 121.223 0.190 0.000 2.056 105 L HA -0.197 4.148 4.340 0.008 0.000 0.207 105 L C 2.253 179.252 176.870 0.214 0.000 1.078 105 L CA 0.864 55.837 54.840 0.222 0.000 0.749 105 L CB -0.308 41.828 42.059 0.127 0.000 0.901 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 L N -0.846 120.472 121.223 0.158 0.000 2.083 106 L HA -0.241 4.103 4.340 0.008 0.000 0.209 106 L C 2.689 179.608 176.870 0.082 0.000 1.083 106 L CA 1.265 56.184 54.840 0.131 0.000 0.752 106 L CB -0.420 41.726 42.059 0.144 0.000 0.899 106 L HN 0.327 nan 8.230 nan 0.000 0.433 107 Q N -0.554 119.280 119.800 0.055 0.000 2.084 107 Q HA -0.185 4.160 4.340 0.008 0.000 0.202 107 Q C 2.388 178.340 176.000 -0.080 0.000 0.978 107 Q CA 1.645 57.451 55.803 0.005 0.000 0.844 107 Q CB -0.220 28.522 28.738 0.006 0.000 0.898 107 Q HN 0.578 nan 8.270 nan 0.000 0.426 108 A N -0.562 122.163 122.820 -0.158 0.000 1.970 108 A HA -0.044 4.281 4.320 0.008 0.000 0.216 108 A C 1.227 178.401 177.584 -0.683 0.000 1.170 108 A CA 0.955 52.706 52.037 -0.475 0.000 0.645 108 A CB -0.017 18.582 19.000 -0.669 0.000 0.816 108 A HN 0.329 nan 8.150 nan 0.000 0.447 109 F N -1.876 118.061 119.950 -0.021 0.000 2.784 109 F HA 0.343 4.875 4.527 0.008 0.000 0.323 109 F C 1.616 177.395 175.800 -0.035 0.000 1.085 109 F CA -0.068 57.913 58.000 -0.032 0.000 1.196 109 F CB 0.149 39.133 39.000 -0.027 0.000 1.053 109 F HN 0.259 nan 8.300 nan 0.000 0.578 110 G N -0.665 108.200 108.800 0.108 0.000 3.310 110 G HA2 0.559 4.524 3.960 0.008 0.000 0.176 110 G HA3 0.559 4.524 3.960 0.008 0.000 0.176 110 G C 0.353 175.282 174.900 0.050 0.000 1.307 110 G CA -0.054 45.089 45.100 0.072 0.000 0.935 110 G HN 0.527 nan 8.290 nan 0.000 0.628 111 G N -1.012 107.827 108.800 0.066 0.000 2.728 111 G HA2 0.023 3.988 3.960 0.008 0.000 0.294 111 G HA3 0.023 3.988 3.960 0.008 0.000 0.294 111 G C -2.971 171.971 174.900 0.071 0.000 1.342 111 G CA -0.345 44.799 45.100 0.073 0.000 0.866 111 G HN 0.646 nan 8.290 nan 0.000 0.534 112 P HA 0.304 nan 4.420 nan 0.000 0.261 112 P C 1.129 178.441 177.300 0.020 0.000 1.173 112 P CA 2.474 65.597 63.100 0.038 0.000 0.760 112 P CB 0.357 32.052 31.700 -0.008 0.000 0.783 113 G N 2.188 111.001 108.800 0.021 0.000 2.179 113 G HA2 -0.257 3.708 3.960 0.008 0.000 0.260 113 G HA3 -0.257 3.708 3.960 0.008 0.000 0.260 113 G C 0.255 175.162 174.900 0.012 0.000 0.977 113 G CA -0.229 44.878 45.100 0.011 0.000 0.641 113 G HN 0.574 nan 8.290 nan 0.000 0.533 114 R N -0.149 120.365 120.500 0.023 0.000 2.902 114 R HA 0.748 5.092 4.340 0.008 0.000 0.258 114 R C -0.129 176.184 176.300 0.021 0.000 1.071 114 R CA 0.007 56.118 56.100 0.018 0.000 1.024 114 R CB 1.608 31.922 30.300 0.023 0.000 1.184 114 R HN 0.401 nan 8.270 nan 0.000 0.492 115 T N -2.175 112.379 114.554 0.000 0.000 2.900 115 T HA 0.763 5.117 4.350 0.008 0.000 0.295 115 T C -0.932 173.741 174.700 -0.045 0.000 1.044 115 T CA -0.895 61.195 62.100 -0.015 0.000 0.995 115 T CB 2.043 70.884 68.868 -0.046 0.000 1.072 115 T HN 0.638 nan 8.240 nan 0.000 0.473 116 A N 2.635 125.432 122.820 -0.038 0.000 2.355 116 A HA 0.813 5.137 4.320 0.008 0.000 0.317 116 A C -0.912 176.507 177.584 -0.274 0.000 1.094 116 A CA -0.948 51.038 52.037 -0.085 0.000 0.764 116 A CB 1.283 20.374 19.000 0.153 0.000 1.230 116 A HN 1.097 nan 8.150 nan 0.000 0.448 117 L N 2.428 123.446 121.223 -0.342 0.000 2.329 117 L HA 0.859 5.204 4.340 0.008 0.000 0.279 117 L C 0.212 176.770 176.870 -0.519 0.000 1.014 117 L CA -0.144 54.367 54.840 -0.550 0.000 0.814 117 L CB 1.842 43.640 42.059 -0.436 0.000 1.257 117 L HN 0.839 nan 8.230 nan 0.000 0.424 118 G N 2.618 110.980 108.800 -0.730 0.000 2.658 118 G HA2 0.590 4.555 3.960 0.008 0.000 0.292 118 G HA3 0.590 4.555 3.960 0.008 0.000 0.292 118 G C -1.792 172.785 174.900 -0.539 0.000 1.320 118 G CA -0.511 44.392 45.100 -0.329 0.000 0.933 118 G HN 0.372 nan 8.290 nan 0.000 0.476 119 F N 1.209 121.265 119.950 0.176 0.000 2.311 119 F HA 0.383 4.911 4.527 0.003 0.000 0.371 119 F C 0.554 176.440 175.800 0.144 0.000 1.083 119 F CA -0.797 57.276 58.000 0.122 0.000 1.113 119 F CB 1.674 40.731 39.000 0.096 0.000 1.349 119 F HN 0.036 nan 8.300 nan 0.000 0.470 120 Q N 4.759 124.704 119.800 0.241 0.000 2.259 120 Q HA 0.323 4.667 4.340 0.008 0.000 0.249 120 Q C -2.446 173.664 176.000 0.182 0.000 0.914 120 Q CA -1.906 54.016 55.803 0.199 0.000 0.904 120 Q CB 1.577 30.423 28.738 0.179 0.000 1.213 120 Q HN 0.251 nan 8.270 nan 0.000 0.428 121 P HA 0.177 nan 4.420 nan 0.000 0.285 121 P C -0.612 176.729 177.300 0.069 0.000 1.259 121 P CA -0.020 63.142 63.100 0.104 0.000 0.794 121 P CB 1.581 33.322 31.700 0.068 0.000 0.940 122 S N 2.297 118.033 115.700 0.060 0.000 2.998 122 S HA 0.330 4.805 4.470 0.008 0.000 0.321 122 S C -1.252 173.335 174.600 -0.022 0.000 1.171 122 S CA -0.804 57.426 58.200 0.050 0.000 0.882 122 S CB 0.189 63.491 63.200 0.169 0.000 1.301 122 S HN 0.417 nan 8.310 nan 0.000 0.629 123 Y N 2.262 122.390 120.300 -0.286 0.000 2.721 123 Y HA 0.077 4.632 4.550 0.007 0.000 0.329 123 Y C 1.709 177.358 175.900 -0.418 0.000 1.211 123 Y CA 0.575 58.426 58.100 -0.415 0.000 1.512 123 Y CB 0.648 38.690 38.460 -0.697 0.000 1.249 123 Y HN 0.755 nan 8.280 nan 0.000 0.549 124 S N 4.673 120.145 115.700 -0.381 0.000 2.447 124 S HA -0.170 4.304 4.470 0.008 0.000 0.233 124 S C 1.495 175.603 174.600 -0.820 0.000 1.006 124 S CA 0.735 58.665 58.200 -0.449 0.000 0.957 124 S CB -0.042 63.086 63.200 -0.119 0.000 0.773 124 S HN 0.810 nan 8.310 nan 0.000 0.507 125 M N 1.409 120.150 119.600 -1.432 0.000 2.476 125 M HA 0.050 4.534 4.480 0.008 0.000 0.262 125 M C 1.741 177.579 176.300 -0.770 0.000 1.079 125 M CA 0.991 55.556 55.300 -1.223 0.000 1.104 125 M CB -1.368 30.450 32.600 -1.304 0.000 1.409 125 M HN 0.549 nan 8.290 nan 0.000 0.467 126 H N 0.501 119.060 119.070 -0.852 0.000 2.267 126 H HA -0.109 4.451 4.556 0.007 0.000 0.297 126 H C -0.528 174.370 175.328 -0.717 0.000 1.080 126 H CA 1.372 56.930 56.048 -0.817 0.000 1.278 126 H CB -1.172 28.013 29.762 -0.962 0.000 1.365 126 H HN 0.271 nan 8.280 nan 0.000 0.489 127 P HA -0.114 nan 4.420 nan 0.000 0.219 127 P C 1.409 178.411 177.300 -0.496 0.000 1.150 127 P CA 1.264 63.708 63.100 -1.094 0.000 0.814 127 P CB -0.010 30.809 31.700 -1.468 0.000 0.787 128 I N -0.602 119.692 120.570 -0.459 0.000 2.202 128 I HA -0.205 3.970 4.170 0.008 0.000 0.242 128 I C 2.586 178.554 176.117 -0.249 0.000 1.091 128 I CA 1.230 62.327 61.300 -0.338 0.000 1.368 128 I CB -0.610 37.130 38.000 -0.434 0.000 1.058 128 I HN -0.159 nan 8.210 nan 0.000 0.410 129 L N 0.387 121.463 121.223 -0.245 0.000 2.093 129 L HA -0.173 4.171 4.340 0.008 0.000 0.208 129 L C 2.857 179.700 176.870 -0.046 0.000 1.085 129 L CA 1.136 55.902 54.840 -0.122 0.000 0.755 129 L CB -0.764 41.250 42.059 -0.075 0.000 0.904 129 L HN 0.233 nan 8.230 nan 0.000 0.435 130 A N 0.304 123.116 122.820 -0.012 0.000 1.865 130 A HA -0.280 4.045 4.320 0.008 0.000 0.217 130 A C 2.423 180.011 177.584 0.008 0.000 1.191 130 A CA 2.130 54.222 52.037 0.091 0.000 0.623 130 A CB -0.533 18.615 19.000 0.247 0.000 0.826 130 A HN 0.308 nan 8.150 nan 0.000 0.444 131 K N -0.839 119.527 120.400 -0.056 0.000 2.032 131 K HA -0.147 4.178 4.320 0.008 0.000 0.209 131 K C 2.030 178.500 176.600 -0.218 0.000 1.048 131 K CA 1.492 57.720 56.287 -0.099 0.000 0.927 131 K CB -0.590 31.848 32.500 -0.103 0.000 0.712 131 K HN 0.423 nan 8.250 nan 0.000 0.441 132 G N -0.088 108.596 108.800 -0.192 0.000 2.462 132 G HA2 -0.235 3.730 3.960 0.008 0.000 0.220 132 G HA3 -0.235 3.730 3.960 0.008 0.000 0.220 132 G C 1.299 176.041 174.900 -0.263 0.000 1.121 132 G CA 1.472 46.438 45.100 -0.222 0.000 0.758 132 G HN 0.552 nan 8.290 nan 0.000 0.559 133 T N -3.490 110.963 114.554 -0.167 0.000 3.105 133 T HA 0.179 4.533 4.350 0.008 0.000 0.253 133 T C 0.851 175.560 174.700 0.015 0.000 1.047 133 T CA 0.215 62.282 62.100 -0.055 0.000 0.944 133 T CB -0.274 68.612 68.868 0.031 0.000 1.016 133 T HN 0.500 nan 8.240 nan 0.000 0.544 134 H N 0.301 119.388 119.070 0.028 0.000 2.862 134 H HA -0.115 4.446 4.556 0.008 0.000 0.290 134 H C -0.702 174.648 175.328 0.037 0.000 1.211 134 H CA 1.089 57.153 56.048 0.026 0.000 1.140 134 H CB -2.506 27.265 29.762 0.015 0.000 1.341 134 H HN 0.457 nan 8.280 nan 0.000 0.392 135 T N 1.016 115.633 114.554 0.105 0.000 2.767 135 T HA 0.246 4.601 4.350 0.008 0.000 0.284 135 T C 0.625 175.398 174.700 0.121 0.000 0.973 135 T CA -0.671 61.495 62.100 0.109 0.000 0.996 135 T CB 2.446 71.387 68.868 0.121 0.000 0.927 135 T HN 0.279 nan 8.240 nan 0.000 0.456 136 E N 2.706 122.968 120.200 0.103 0.000 2.344 136 E HA 0.147 4.502 4.350 0.008 0.000 0.270 136 E C -1.094 175.594 176.600 0.148 0.000 1.021 136 E CA -0.360 56.103 56.400 0.106 0.000 0.887 136 E CB 0.440 30.175 29.700 0.058 0.000 0.997 136 E HN 0.470 nan 8.360 nan 0.000 0.429 137 F N 5.470 125.429 119.950 0.014 0.000 2.415 137 F HA 0.390 4.921 4.527 0.005 0.000 0.348 137 F C -0.576 175.222 175.800 -0.005 0.000 1.119 137 F CA -0.679 57.331 58.000 0.016 0.000 1.069 137 F CB 0.661 39.668 39.000 0.011 0.000 1.124 137 F HN 0.355 nan 8.300 nan 0.000 0.472 138 I N 6.196 126.419 120.570 -0.578 0.000 2.330 138 I HA 0.420 4.595 4.170 0.008 0.000 0.289 138 I C -0.240 175.474 176.117 -0.671 0.000 1.001 138 I CA -0.672 60.364 61.300 -0.441 0.000 1.193 138 I CB 1.348 39.154 38.000 -0.325 0.000 1.345 138 I HN 0.716 nan 8.210 nan 0.000 0.461 139 A N 7.061 129.713 122.820 -0.279 0.000 2.276 139 A HA 0.665 4.990 4.320 0.008 0.000 0.300 139 A C -0.410 177.114 177.584 -0.101 0.000 1.235 139 A CA -0.397 51.572 52.037 -0.114 0.000 0.867 139 A CB 0.560 19.652 19.000 0.153 0.000 1.137 139 A HN 0.477 nan 8.150 nan 0.000 0.527 140 V N 2.884 122.718 119.914 -0.134 0.000 2.417 140 V HA 0.299 4.424 4.120 0.008 0.000 0.291 140 V C 0.521 176.678 176.094 0.106 0.000 1.024 140 V CA -0.470 61.817 62.300 -0.021 0.000 0.861 140 V CB 1.741 33.540 31.823 -0.040 0.000 0.985 140 V HN 0.906 nan 8.190 nan 0.000 0.436 141 S N 4.733 120.495 115.700 0.103 0.000 2.531 141 S HA 0.374 4.849 4.470 0.008 0.000 0.279 141 S C 0.408 175.087 174.600 0.133 0.000 1.305 141 S CA -0.445 57.819 58.200 0.107 0.000 1.058 141 S CB 0.380 63.616 63.200 0.059 0.000 0.899 141 S HN 0.620 nan 8.310 nan 0.000 0.493 142 R N 0.978 121.558 120.500 0.133 0.000 2.801 142 R HA 0.349 4.694 4.340 0.008 0.000 0.273 142 R C 1.218 177.513 176.300 -0.008 0.000 1.080 142 R CA 0.066 56.218 56.100 0.087 0.000 1.197 142 R CB 0.150 30.519 30.300 0.115 0.000 1.109 142 R HN 0.735 nan 8.270 nan 0.000 0.535 143 G N -0.564 108.214 108.800 -0.036 0.000 2.621 143 G HA2 0.271 4.236 3.960 0.008 0.000 0.271 143 G HA3 0.271 4.236 3.960 0.008 0.000 0.271 143 G C 0.671 175.454 174.900 -0.195 0.000 1.236 143 G CA 0.036 45.089 45.100 -0.079 0.000 0.958 143 G HN 0.658 nan 8.290 nan 0.000 0.512 144 A N -0.274 122.441 122.820 -0.175 0.000 2.019 144 A HA -0.061 4.264 4.320 0.008 0.000 0.219 144 A C 1.832 179.248 177.584 -0.280 0.000 1.164 144 A CA 2.122 54.008 52.037 -0.252 0.000 0.644 144 A CB -0.346 18.584 19.000 -0.116 0.000 0.805 144 A HN 0.642 nan 8.150 nan 0.000 0.449 145 D N -3.024 117.306 120.400 -0.118 0.000 2.336 145 D HA 0.057 4.701 4.640 0.008 0.000 0.229 145 D C 0.320 176.724 176.300 0.173 0.000 1.061 145 D CA -0.113 53.911 54.000 0.040 0.000 0.875 145 D CB -0.708 40.129 40.800 0.063 0.000 0.904 145 D HN 0.348 nan 8.370 nan 0.000 0.525 146 F N -0.816 119.163 119.950 0.050 0.000 2.794 146 F HA -0.279 4.262 4.527 0.024 0.000 0.335 146 F C 0.693 176.501 175.800 0.013 0.000 0.653 146 F CA 0.466 58.485 58.000 0.031 0.000 1.266 146 F CB -1.695 37.327 39.000 0.036 0.000 1.666 146 F HN 0.018 nan 8.300 nan 0.000 0.314 147 R N 0.474 121.048 120.500 0.123 0.000 2.543 147 R HA 0.641 4.986 4.340 0.008 0.000 0.268 147 R C 0.386 176.696 176.300 0.018 0.000 1.067 147 R CA -1.082 55.056 56.100 0.063 0.000 1.142 147 R CB 0.892 31.215 30.300 0.039 0.000 1.110 147 R HN 0.088 nan 8.270 nan 0.000 0.549 148 I N 1.719 122.267 120.570 -0.035 0.000 2.598 148 I HA -0.108 4.066 4.170 0.008 0.000 0.284 148 I C 0.454 176.515 176.117 -0.092 0.000 1.140 148 I CA 0.337 61.566 61.300 -0.118 0.000 1.420 148 I CB 0.209 38.016 38.000 -0.322 0.000 1.387 148 I HN 0.418 nan 8.210 nan 0.000 0.553 149 D N 8.077 128.443 120.400 -0.057 0.000 2.365 149 D HA 0.069 4.713 4.640 0.008 0.000 0.237 149 D C 0.852 177.119 176.300 -0.055 0.000 1.190 149 D CA -0.321 53.656 54.000 -0.037 0.000 0.867 149 D CB 1.007 41.803 40.800 -0.007 0.000 1.050 149 D HN 0.377 nan 8.370 nan 0.000 0.491 150 M N 2.399 121.958 119.600 -0.069 0.000 2.175 150 M HA -0.118 4.366 4.480 0.008 0.000 0.264 150 M C 1.095 177.373 176.300 -0.036 0.000 1.063 150 M CA 0.980 56.233 55.300 -0.079 0.000 1.119 150 M CB -0.480 32.076 32.600 -0.073 0.000 1.377 150 M HN 0.385 nan 8.290 nan 0.000 0.415 151 D N 0.132 120.520 120.400 -0.019 0.000 2.104 151 D HA -0.136 4.508 4.640 0.008 0.000 0.194 151 D C 2.154 178.461 176.300 0.012 0.000 0.994 151 D CA 1.193 55.191 54.000 -0.003 0.000 0.830 151 D CB -0.406 40.392 40.800 -0.002 0.000 0.959 151 D HN 0.235 nan 8.370 nan 0.000 0.452 152 V N 0.864 120.790 119.914 0.021 0.000 2.358 152 V HA -0.169 3.956 4.120 0.008 0.000 0.246 152 V C 2.191 178.337 176.094 0.086 0.000 1.047 152 V CA 2.188 64.516 62.300 0.046 0.000 1.035 152 V CB -0.491 31.363 31.823 0.053 0.000 0.658 152 V HN 0.171 nan 8.190 nan 0.000 0.452 153 A N 0.198 123.079 122.820 0.102 0.000 1.873 153 A HA -0.188 4.137 4.320 0.008 0.000 0.218 153 A C 2.182 179.855 177.584 0.149 0.000 1.193 153 A CA 2.435 54.601 52.037 0.216 0.000 0.629 153 A CB -0.775 18.207 19.000 -0.029 0.000 0.826 153 A HN 0.609 nan 8.150 nan 0.000 0.447 154 L N -1.030 120.226 121.223 0.056 0.000 2.056 154 L HA -0.174 4.171 4.340 0.008 0.000 0.207 154 L C 2.670 179.559 176.870 0.032 0.000 1.078 154 L CA 1.704 56.564 54.840 0.034 0.000 0.749 154 L CB -0.574 41.488 42.059 0.005 0.000 0.901 154 L HN 0.644 nan 8.230 nan 0.000 0.433 155 E N 0.529 120.747 120.200 0.030 0.000 2.058 155 E HA -0.299 4.056 4.350 0.008 0.000 0.194 155 E C 2.052 178.664 176.600 0.021 0.000 0.997 155 E CA 1.564 57.977 56.400 0.021 0.000 0.801 155 E CB 0.126 29.837 29.700 0.019 0.000 0.746 155 E HN 0.300 nan 8.360 nan 0.000 0.450 156 E N 0.485 120.706 120.200 0.035 0.000 2.107 156 E HA -0.082 4.273 4.350 0.008 0.000 0.191 156 E C 1.950 178.550 176.600 -0.001 0.000 0.982 156 E CA 0.922 57.331 56.400 0.015 0.000 0.809 156 E CB -0.137 29.576 29.700 0.021 0.000 0.756 156 E HN 0.396 nan 8.360 nan 0.000 0.459 157 I N 0.118 120.702 120.570 0.023 0.000 2.179 157 I HA -0.285 3.890 4.170 0.008 0.000 0.242 157 I C 2.449 178.561 176.117 -0.009 0.000 1.088 157 I CA 1.139 62.441 61.300 0.003 0.000 1.357 157 I CB -0.235 37.786 38.000 0.036 0.000 1.051 157 I HN 0.054 nan 8.210 nan 0.000 0.409 158 R N 0.603 121.103 120.500 0.001 0.000 2.091 158 R HA -0.153 4.192 4.340 0.008 0.000 0.238 158 R C 2.395 178.689 176.300 -0.009 0.000 1.136 158 R CA 1.616 57.714 56.100 -0.004 0.000 0.959 158 R CB -0.409 29.892 30.300 0.001 0.000 0.856 158 R HN 0.388 nan 8.270 nan 0.000 0.437 159 A N 0.831 123.646 122.820 -0.009 0.000 1.930 159 A HA -0.065 4.259 4.320 0.008 0.000 0.215 159 A C 1.765 179.337 177.584 -0.020 0.000 1.176 159 A CA 1.025 53.055 52.037 -0.012 0.000 0.632 159 A CB 0.067 19.062 19.000 -0.009 0.000 0.819 159 A HN 0.032 nan 8.150 nan 0.000 0.445 160 K N -0.788 119.594 120.400 -0.029 0.000 2.323 160 K HA 0.056 4.381 4.320 0.008 0.000 0.197 160 K C -0.213 176.362 176.600 -0.042 0.000 1.043 160 K CA 0.150 56.413 56.287 -0.041 0.000 0.997 160 K CB 0.174 32.637 32.500 -0.063 0.000 0.807 160 K HN 0.441 nan 8.250 nan 0.000 0.497 161 Q N 0.811 120.588 119.800 -0.038 0.000 2.443 161 Q HA -0.143 4.202 4.340 0.008 0.000 0.337 161 Q C -2.308 173.663 176.000 -0.050 0.000 1.401 161 Q CA 0.532 56.313 55.803 -0.037 0.000 0.943 161 Q CB -1.823 26.900 28.738 -0.026 0.000 1.177 161 Q HN 0.322 nan 8.270 nan 0.000 0.394 162 P HA 0.046 nan 4.420 nan 0.000 0.271 162 P C 0.514 177.764 177.300 -0.083 0.000 1.218 162 P CA -0.115 62.931 63.100 -0.091 0.000 0.780 162 P CB 0.736 32.353 31.700 -0.137 0.000 0.901 163 D N 1.130 121.486 120.400 -0.072 0.000 2.183 163 D HA 0.016 4.661 4.640 0.008 0.000 0.203 163 D C 0.721 176.963 176.300 -0.097 0.000 0.969 163 D CA 1.390 55.358 54.000 -0.053 0.000 0.842 163 D CB 0.331 41.122 40.800 -0.015 0.000 0.957 163 D HN 0.380 nan 8.370 nan 0.000 0.484 164 I N 0.828 121.302 120.570 -0.159 0.000 2.582 164 I HA 0.185 4.359 4.170 0.008 0.000 0.292 164 I C -0.757 175.156 176.117 -0.339 0.000 1.066 164 I CA -0.787 60.340 61.300 -0.289 0.000 1.053 164 I CB 3.065 40.829 38.000 -0.393 0.000 1.241 164 I HN -0.384 nan 8.210 nan 0.000 0.421 165 V N 5.810 125.521 119.914 -0.337 0.000 2.448 165 V HA 0.419 4.543 4.120 0.008 0.000 0.295 165 V C -0.570 175.357 176.094 -0.278 0.000 1.025 165 V CA -0.571 61.578 62.300 -0.251 0.000 0.859 165 V CB 1.475 33.251 31.823 -0.078 0.000 0.988 165 V HN 0.377 nan 8.190 nan 0.000 0.431 166 F N 3.516 123.438 119.950 -0.047 0.000 2.404 166 F HA 0.593 5.123 4.527 0.006 0.000 0.345 166 F C 0.162 176.091 175.800 0.214 0.000 1.110 166 F CA -0.581 57.425 58.000 0.010 0.000 1.130 166 F CB 1.680 40.657 39.000 -0.039 0.000 1.129 166 F HN 0.173 nan 8.300 nan 0.000 0.500 167 V N 2.713 122.854 119.914 0.377 0.000 2.443 167 V HA 0.325 4.449 4.120 0.008 0.000 0.293 167 V C -0.404 175.872 176.094 0.304 0.000 1.021 167 V CA -0.756 61.750 62.300 0.343 0.000 0.848 167 V CB 1.696 33.627 31.823 0.180 0.000 0.998 167 V HN 0.749 nan 8.190 nan 0.000 0.424 168 T N 3.067 117.818 114.554 0.330 0.000 2.743 168 T HA 0.533 4.888 4.350 0.008 0.000 0.292 168 T C -0.009 174.817 174.700 0.210 0.000 0.972 168 T CA -0.255 62.021 62.100 0.293 0.000 0.967 168 T CB 1.151 70.204 68.868 0.308 0.000 0.926 168 T HN 0.723 nan 8.240 nan 0.000 0.459 169 T N 4.734 119.400 114.554 0.186 0.000 3.109 169 T HA 0.458 4.812 4.350 0.008 0.000 0.311 169 T C -2.911 171.888 174.700 0.165 0.000 1.011 169 T CA -1.775 60.413 62.100 0.146 0.000 1.026 169 T CB 0.980 69.905 68.868 0.095 0.000 1.047 169 T HN 0.139 nan 8.240 nan 0.000 0.448 170 P HA 0.139 nan 4.420 nan 0.000 0.265 170 P C -0.455 176.963 177.300 0.196 0.000 1.187 170 P CA -0.174 63.009 63.100 0.138 0.000 0.766 170 P CB 0.352 32.102 31.700 0.083 0.000 0.820 171 N N 2.399 121.178 118.700 0.131 0.000 2.530 171 N HA 0.067 4.812 4.740 0.008 0.000 0.273 171 N C -0.368 175.256 175.510 0.190 0.000 1.173 171 N CA -0.048 53.092 53.050 0.150 0.000 0.967 171 N CB -0.039 38.502 38.487 0.089 0.000 1.109 171 N HN 0.233 nan 8.380 nan 0.000 0.453 172 N N 3.227 122.005 118.700 0.130 0.000 2.424 172 N HA 0.398 5.143 4.740 0.008 0.000 0.271 172 N C -2.286 173.131 175.510 -0.155 0.000 0.985 172 N CA -2.097 50.893 53.050 -0.101 0.000 0.921 172 N CB 1.668 40.072 38.487 -0.138 0.000 1.149 172 N HN 0.405 nan 8.380 nan 0.000 0.492 173 P HA 0.121 nan 4.420 nan 0.000 0.267 173 P C 0.628 177.669 177.300 -0.431 0.000 1.289 173 P CA 0.336 63.136 63.100 -0.500 0.000 0.866 173 P CB 0.296 31.660 31.700 -0.560 0.000 1.309 174 T N -4.703 109.604 114.554 -0.412 0.000 3.014 174 T HA 0.263 4.618 4.350 0.008 0.000 0.263 174 T C 1.692 176.363 174.700 -0.048 0.000 1.078 174 T CA 1.192 63.038 62.100 -0.423 0.000 1.135 174 T CB -0.923 67.746 68.868 -0.332 0.000 0.895 174 T HN 0.175 nan 8.240 nan 0.000 0.480 175 G N 2.141 110.952 108.800 0.017 0.000 2.176 175 G HA2 -0.200 3.765 3.960 0.008 0.000 0.232 175 G HA3 -0.200 3.765 3.960 0.008 0.000 0.232 175 G C -0.285 174.551 174.900 -0.107 0.000 0.986 175 G CA 0.022 45.021 45.100 -0.169 0.000 0.643 175 G HN 0.955 nan 8.290 nan 0.000 0.522 176 D N 0.097 120.485 120.400 -0.020 0.000 2.304 176 D HA 0.518 5.163 4.640 0.008 0.000 0.247 176 D C 0.296 176.608 176.300 0.020 0.000 1.089 176 D CA -0.776 53.228 54.000 0.006 0.000 0.910 176 D CB 1.941 42.763 40.800 0.037 0.000 1.199 176 D HN 0.191 nan 8.370 nan 0.000 0.426 177 V N 1.894 121.819 119.914 0.018 0.000 2.465 177 V HA 0.257 4.382 4.120 0.008 0.000 0.279 177 V C 0.312 176.417 176.094 0.018 0.000 1.045 177 V CA -0.545 61.772 62.300 0.029 0.000 0.938 177 V CB 1.495 33.333 31.823 0.026 0.000 0.986 177 V HN 0.717 nan 8.190 nan 0.000 0.467 178 T N 4.178 118.742 114.554 0.017 0.000 2.743 178 T HA 0.260 4.614 4.350 0.008 0.000 0.293 178 T C 0.439 175.135 174.700 -0.005 0.000 0.945 178 T CA -0.301 61.792 62.100 -0.010 0.000 1.030 178 T CB 0.756 69.605 68.868 -0.033 0.000 0.912 178 T HN 0.927 nan 8.240 nan 0.000 0.483 179 S N 3.773 119.467 115.700 -0.010 0.000 2.576 179 S HA 0.171 4.646 4.470 0.008 0.000 0.272 179 S C 1.560 176.158 174.600 -0.004 0.000 1.352 179 S CA -0.779 57.420 58.200 -0.002 0.000 1.021 179 S CB 0.286 63.484 63.200 -0.004 0.000 0.887 179 S HN 0.622 nan 8.310 nan 0.000 0.542 180 L N 0.540 121.767 121.223 0.007 0.000 2.131 180 L HA -0.122 4.223 4.340 0.008 0.000 0.210 180 L C 2.068 178.942 176.870 0.007 0.000 1.092 180 L CA 1.398 56.245 54.840 0.012 0.000 0.759 180 L CB -0.756 41.319 42.059 0.026 0.000 0.903 180 L HN 0.667 nan 8.230 nan 0.000 0.435 181 D N 0.085 120.489 120.400 0.007 0.000 2.123 181 D HA -0.188 4.457 4.640 0.008 0.000 0.196 181 D C 1.800 178.090 176.300 -0.016 0.000 0.992 181 D CA 1.212 55.215 54.000 0.005 0.000 0.833 181 D CB -0.161 40.642 40.800 0.004 0.000 0.954 181 D HN 0.272 nan 8.370 nan 0.000 0.455 182 D N -0.285 120.097 120.400 -0.030 0.000 2.149 182 D HA -0.069 4.576 4.640 0.008 0.000 0.201 182 D C 2.282 178.536 176.300 -0.076 0.000 0.972 182 D CA 0.279 54.245 54.000 -0.056 0.000 0.835 182 D CB -0.153 40.607 40.800 -0.067 0.000 0.966 182 D HN 0.054 nan 8.370 nan 0.000 0.476 183 V N 1.426 121.302 119.914 -0.064 0.000 2.332 183 V HA -0.228 3.897 4.120 0.008 0.000 0.248 183 V C 2.299 178.318 176.094 -0.126 0.000 1.055 183 V CA 1.598 63.850 62.300 -0.079 0.000 1.038 183 V CB -0.422 31.372 31.823 -0.048 0.000 0.651 183 V HN 0.222 nan 8.190 nan 0.000 0.450 184 E N -0.134 120.006 120.200 -0.100 0.000 2.110 184 E HA -0.235 4.120 4.350 0.008 0.000 0.193 184 E C 2.474 178.986 176.600 -0.148 0.000 0.988 184 E CA 1.202 57.513 56.400 -0.149 0.000 0.804 184 E CB -0.175 29.538 29.700 0.022 0.000 0.745 184 E HN 0.569 nan 8.360 nan 0.000 0.458 185 R N 0.348 120.798 120.500 -0.083 0.000 2.081 185 R HA -0.094 4.251 4.340 0.008 0.000 0.235 185 R C 2.409 178.660 176.300 -0.082 0.000 1.131 185 R CA 1.046 57.108 56.100 -0.064 0.000 0.960 185 R CB -0.254 30.018 30.300 -0.047 0.000 0.856 185 R HN 0.187 nan 8.270 nan 0.000 0.436 186 I N 0.519 121.030 120.570 -0.098 0.000 2.202 186 I HA -0.271 3.904 4.170 0.008 0.000 0.242 186 I C 2.173 178.221 176.117 -0.115 0.000 1.091 186 I CA 1.353 62.607 61.300 -0.077 0.000 1.368 186 I CB -0.185 37.778 38.000 -0.063 0.000 1.058 186 I HN 0.113 nan 8.210 nan 0.000 0.410 187 I N 0.729 121.168 120.570 -0.218 0.000 2.226 187 I HA -0.299 3.876 4.170 0.008 0.000 0.245 187 I C 1.993 177.957 176.117 -0.255 0.000 1.100 187 I CA 1.715 62.824 61.300 -0.318 0.000 1.374 187 I CB -0.563 37.042 38.000 -0.658 0.000 1.057 187 I HN 0.272 nan 8.210 nan 0.000 0.413 188 N N 0.187 118.755 118.700 -0.219 0.000 2.166 188 N HA -0.161 4.584 4.740 0.008 0.000 0.186 188 N C 1.803 177.289 175.510 -0.040 0.000 1.019 188 N CA 1.667 54.669 53.050 -0.080 0.000 0.856 188 N CB -0.018 38.458 38.487 -0.018 0.000 0.993 188 N HN 0.326 nan 8.380 nan 0.000 0.426 189 V N -2.060 117.827 119.914 -0.046 0.000 2.788 189 V HA 0.307 4.432 4.120 0.008 0.000 0.251 189 V C 0.858 176.934 176.094 -0.030 0.000 1.068 189 V CA 0.127 62.412 62.300 -0.025 0.000 1.090 189 V CB -0.928 30.886 31.823 -0.014 0.000 0.710 189 V HN 0.137 nan 8.190 nan 0.000 0.467 190 A N 2.890 125.681 122.820 -0.048 0.000 2.492 190 A HA 0.449 4.774 4.320 0.008 0.000 0.254 190 A C -0.601 176.954 177.584 -0.049 0.000 1.091 190 A CA -0.406 51.599 52.037 -0.055 0.000 0.768 190 A CB -0.063 18.889 19.000 -0.079 0.000 1.028 190 A HN 0.477 nan 8.150 nan 0.000 0.498 191 P HA 0.049 nan 4.420 nan 0.000 0.230 191 P C 1.080 178.361 177.300 -0.032 0.000 1.168 191 P CA 1.434 64.516 63.100 -0.029 0.000 0.793 191 P CB 0.481 32.166 31.700 -0.025 0.000 0.851 192 G N 0.969 109.738 108.800 -0.051 0.000 2.968 192 G HA2 0.493 4.458 3.960 0.008 0.000 0.206 192 G HA3 0.493 4.458 3.960 0.008 0.000 0.206 192 G C 0.183 175.028 174.900 -0.091 0.000 2.051 192 G CA -0.153 44.914 45.100 -0.055 0.000 0.773 192 G HN 0.272 nan 8.290 nan 0.000 0.741 193 I N -1.639 118.841 120.570 -0.150 0.000 2.846 193 I HA 0.789 4.964 4.170 0.008 0.000 0.307 193 I C -1.261 174.715 176.117 -0.234 0.000 1.053 193 I CA -1.239 59.935 61.300 -0.209 0.000 1.050 193 I CB 2.615 40.406 38.000 -0.348 0.000 1.239 193 I HN 0.105 nan 8.210 nan 0.000 0.439 194 V N 5.243 125.012 119.914 -0.241 0.000 2.444 194 V HA 0.442 4.567 4.120 0.008 0.000 0.294 194 V C -0.061 175.874 176.094 -0.266 0.000 1.022 194 V CA -0.378 61.785 62.300 -0.229 0.000 0.850 194 V CB 1.510 33.234 31.823 -0.166 0.000 0.992 194 V HN 0.535 nan 8.190 nan 0.000 0.426 195 I N 5.157 125.558 120.570 -0.282 0.000 2.291 195 I HA 0.295 4.469 4.170 0.008 0.000 0.290 195 I C -0.237 175.861 176.117 -0.032 0.000 1.050 195 I CA -0.520 60.658 61.300 -0.204 0.000 1.245 195 I CB 1.498 39.363 38.000 -0.225 0.000 1.405 195 I HN 0.291 nan 8.210 nan 0.000 0.478 196 V N 5.560 125.461 119.914 -0.021 0.000 2.368 196 V HA 0.085 4.210 4.120 0.008 0.000 0.266 196 V C 0.215 176.366 176.094 0.094 0.000 1.045 196 V CA -0.328 62.006 62.300 0.056 0.000 0.899 196 V CB 1.088 32.925 31.823 0.025 0.000 1.006 196 V HN 0.608 nan 8.190 nan 0.000 0.470 197 D N 4.636 125.144 120.400 0.179 0.000 2.393 197 D HA 0.129 4.774 4.640 0.008 0.000 0.232 197 D C 0.565 176.947 176.300 0.137 0.000 1.192 197 D CA -0.117 53.997 54.000 0.190 0.000 0.882 197 D CB 0.846 41.854 40.800 0.346 0.000 1.038 197 D HN 0.623 nan 8.370 nan 0.000 0.499 198 E N 2.445 122.687 120.200 0.070 0.000 2.405 198 E HA 0.160 4.515 4.350 0.008 0.000 0.214 198 E C 1.326 177.922 176.600 -0.006 0.000 1.101 198 E CA -0.375 56.060 56.400 0.059 0.000 1.254 198 E CB 0.576 30.306 29.700 0.049 0.000 1.240 198 E HN 0.541 nan 8.360 nan 0.000 0.439 199 A N 0.180 122.943 122.820 -0.095 0.000 1.958 199 A HA -0.212 4.113 4.320 0.008 0.000 0.221 199 A C 1.143 178.474 177.584 -0.422 0.000 1.178 199 A CA 1.437 53.269 52.037 -0.342 0.000 0.642 199 A CB -0.374 18.258 19.000 -0.614 0.000 0.816 199 A HN 0.382 nan 8.150 nan 0.000 0.453 200 Y N -1.361 119.047 120.300 0.180 0.000 2.607 200 Y HA 0.496 5.051 4.550 0.008 0.000 0.266 200 Y C 2.151 178.198 175.900 0.245 0.000 1.178 200 Y CA -0.357 57.930 58.100 0.311 0.000 1.226 200 Y CB -0.459 38.177 38.460 0.293 0.000 1.144 200 Y HN 0.282 nan 8.280 nan 0.000 0.528 201 A N 0.298 123.235 122.820 0.195 0.000 1.940 201 A HA -0.230 4.095 4.320 0.008 0.000 0.219 201 A C 1.907 179.532 177.584 0.068 0.000 1.176 201 A CA 1.920 54.033 52.037 0.128 0.000 0.631 201 A CB -0.276 18.774 19.000 0.084 0.000 0.814 201 A HN 0.380 nan 8.150 nan 0.000 0.446 202 E N -0.848 119.334 120.200 -0.029 0.000 2.265 202 E HA -0.120 4.235 4.350 0.008 0.000 0.196 202 E C 1.100 177.546 176.600 -0.258 0.000 0.996 202 E CA 0.970 57.256 56.400 -0.189 0.000 0.832 202 E CB -0.365 29.122 29.700 -0.354 0.000 0.756 202 E HN 0.737 nan 8.360 nan 0.000 0.491 203 F N -0.412 119.575 119.950 0.060 0.000 2.780 203 F HA 0.147 4.679 4.527 0.008 0.000 0.299 203 F C 0.964 176.766 175.800 0.004 0.000 1.146 203 F CA 0.169 58.186 58.000 0.028 0.000 1.428 203 F CB 0.324 39.339 39.000 0.024 0.000 1.115 203 F HN -0.238 nan 8.300 nan 0.000 0.583 204 S N 1.234 117.021 115.700 0.144 0.000 2.449 204 S HA 0.336 4.811 4.470 0.008 0.000 0.310 204 S C -1.514 173.113 174.600 0.044 0.000 1.096 204 S CA -1.548 56.703 58.200 0.085 0.000 1.095 204 S CB 1.214 64.462 63.200 0.080 0.000 1.007 204 S HN -0.124 nan 8.310 nan 0.000 0.474 205 P HA 0.079 nan 4.420 nan 0.000 0.237 205 P C 0.203 177.509 177.300 0.011 0.000 1.178 205 P CA 0.145 63.253 63.100 0.013 0.000 0.766 205 P CB 0.029 31.736 31.700 0.011 0.000 0.876 206 S N 1.651 117.363 115.700 0.019 0.000 2.593 206 S HA 0.320 4.795 4.470 0.008 0.000 0.269 206 S C -2.079 172.531 174.600 0.016 0.000 1.334 206 S CA -0.787 57.423 58.200 0.017 0.000 1.015 206 S CB -0.266 62.946 63.200 0.020 0.000 0.912 206 S HN 0.112 nan 8.310 nan 0.000 0.541 207 P HA 0.127 nan 4.420 nan 0.000 0.269 207 P C -0.418 176.894 177.300 0.021 0.000 1.209 207 P CA -0.263 62.845 63.100 0.012 0.000 0.776 207 P CB 0.377 32.084 31.700 0.012 0.000 0.876 208 S N 1.275 116.986 115.700 0.019 0.000 2.576 208 S HA 0.293 4.767 4.470 0.008 0.000 0.276 208 S C 1.553 176.173 174.600 0.034 0.000 1.339 208 S CA -0.012 58.205 58.200 0.029 0.000 1.039 208 S CB 0.083 63.299 63.200 0.026 0.000 0.902 208 S HN 0.471 nan 8.310 nan 0.000 0.516 209 A N 3.083 125.926 122.820 0.038 0.000 2.225 209 A HA -0.030 4.295 4.320 0.008 0.000 0.215 209 A C 2.184 179.795 177.584 0.046 0.000 1.164 209 A CA 1.845 53.906 52.037 0.039 0.000 0.710 209 A CB -1.507 17.511 19.000 0.029 0.000 0.780 209 A HN 1.121 nan 8.150 nan 0.000 0.473 210 T N -1.930 112.651 114.554 0.046 0.000 2.849 210 T HA -0.209 4.145 4.350 0.008 0.000 0.270 210 T C 1.726 176.454 174.700 0.048 0.000 1.066 210 T CA 2.105 64.237 62.100 0.052 0.000 1.130 210 T CB -1.367 67.534 68.868 0.055 0.000 0.864 210 T HN 0.689 nan 8.240 nan 0.000 0.481 211 T N -0.023 114.556 114.554 0.042 0.000 3.072 211 T HA 0.186 4.541 4.350 0.008 0.000 0.266 211 T C 1.656 176.387 174.700 0.052 0.000 1.127 211 T CA 0.430 62.552 62.100 0.037 0.000 1.107 211 T CB -0.566 68.319 68.868 0.029 0.000 0.910 211 T HN 0.477 nan 8.240 nan 0.000 0.513 212 L N -0.408 120.865 121.223 0.082 0.000 2.640 212 L HA 0.393 4.737 4.340 0.008 0.000 0.230 212 L C 2.188 179.146 176.870 0.148 0.000 1.123 212 L CA -0.062 54.866 54.840 0.146 0.000 0.900 212 L CB -0.235 41.958 42.059 0.224 0.000 1.146 212 L HN 0.214 nan 8.230 nan 0.000 0.484 213 L N 0.179 121.457 121.223 0.092 0.000 2.046 213 L HA -0.209 4.136 4.340 0.008 0.000 0.208 213 L C 2.561 179.464 176.870 0.056 0.000 1.077 213 L CA 1.429 56.319 54.840 0.084 0.000 0.747 213 L CB -0.271 41.831 42.059 0.071 0.000 0.896 213 L HN 0.355 nan 8.230 nan 0.000 0.432 214 E N 0.543 120.755 120.200 0.021 0.000 2.118 214 E HA -0.299 4.056 4.350 0.008 0.000 0.195 214 E C 2.158 178.711 176.600 -0.080 0.000 0.992 214 E CA 1.415 57.806 56.400 -0.014 0.000 0.804 214 E CB 0.132 29.821 29.700 -0.018 0.000 0.741 214 E HN 0.299 nan 8.360 nan 0.000 0.458 215 K N -0.902 119.398 120.400 -0.167 0.000 2.243 215 K HA -0.068 4.256 4.320 0.008 0.000 0.201 215 K C -0.073 176.147 176.600 -0.633 0.000 1.051 215 K CA 0.675 56.691 56.287 -0.451 0.000 0.970 215 K CB 0.282 32.395 32.500 -0.645 0.000 0.755 215 K HN 0.110 nan 8.250 nan 0.000 0.465 216 Y N 0.109 120.416 120.300 0.012 0.000 2.480 216 Y HA 0.266 4.821 4.550 0.009 0.000 0.356 216 Y C -2.101 173.817 175.900 0.031 0.000 0.922 216 Y CA -2.266 55.840 58.100 0.011 0.000 1.146 216 Y CB 1.131 39.588 38.460 -0.006 0.000 1.185 216 Y HN 0.099 nan 8.280 nan 0.000 0.624 217 P HA -0.138 nan 4.420 nan 0.000 0.221 217 P C 1.428 178.859 177.300 0.219 0.000 1.150 217 P CA 1.641 64.832 63.100 0.153 0.000 0.800 217 P CB 0.127 31.885 31.700 0.096 0.000 0.787 218 T N -4.159 110.488 114.554 0.156 0.000 3.113 218 T HA 0.152 4.507 4.350 0.008 0.000 0.256 218 T C 1.589 176.384 174.700 0.159 0.000 1.131 218 T CA 0.534 62.703 62.100 0.116 0.000 1.074 218 T CB -0.220 68.675 68.868 0.044 0.000 0.944 218 T HN 0.152 nan 8.240 nan 0.000 0.516 219 K N -0.548 119.952 120.400 0.167 0.000 2.380 219 K HA 0.359 4.683 4.320 0.008 0.000 0.200 219 K C -0.102 176.461 176.600 -0.063 0.000 1.201 219 K CA -0.329 55.991 56.287 0.056 0.000 0.916 219 K CB 0.325 32.834 32.500 0.015 0.000 1.187 219 K HN 0.199 nan 8.250 nan 0.000 0.498 220 L N 2.223 123.404 121.223 -0.069 0.000 2.275 220 L HA 0.309 4.654 4.340 0.008 0.000 0.288 220 L C -1.052 175.561 176.870 -0.430 0.000 1.046 220 L CA -0.400 54.325 54.840 -0.192 0.000 0.805 220 L CB 1.500 43.534 42.059 -0.041 0.000 1.193 220 L HN -0.242 nan 8.230 nan 0.000 0.426 221 V N 5.843 125.450 119.914 -0.511 0.000 2.531 221 V HA 0.483 4.608 4.120 0.008 0.000 0.301 221 V C -0.548 175.390 176.094 -0.260 0.000 1.034 221 V CA -0.749 61.202 62.300 -0.583 0.000 0.865 221 V CB 1.988 33.261 31.823 -0.917 0.000 0.995 221 V HN 0.479 nan 8.190 nan 0.000 0.424 222 V N 3.614 123.467 119.914 -0.102 0.000 2.347 222 V HA 0.449 4.573 4.120 0.008 0.000 0.280 222 V C 0.355 176.478 176.094 0.048 0.000 1.021 222 V CA -0.185 62.110 62.300 -0.008 0.000 0.847 222 V CB 1.658 33.499 31.823 0.030 0.000 0.990 222 V HN 0.881 nan 8.190 nan 0.000 0.444 223 S N 6.437 122.156 115.700 0.031 0.000 2.508 223 S HA 0.737 5.212 4.470 0.008 0.000 0.284 223 S C -0.366 174.181 174.600 -0.089 0.000 1.192 223 S CA -0.721 57.500 58.200 0.035 0.000 1.070 223 S CB 0.550 63.807 63.200 0.095 0.000 1.004 223 S HN 0.690 nan 8.310 nan 0.000 0.493 224 R N 1.536 121.857 120.500 -0.298 0.000 2.817 224 R HA 0.639 4.983 4.340 0.008 0.000 0.268 224 R C -0.845 175.188 176.300 -0.445 0.000 1.027 224 R CA -0.759 55.051 56.100 -0.482 0.000 0.928 224 R CB 1.215 30.952 30.300 -0.939 0.000 1.228 224 R HN 0.671 nan 8.270 nan 0.000 0.469 225 T N -0.435 113.998 114.554 -0.202 0.000 2.868 225 T HA 0.431 4.785 4.350 0.008 0.000 0.306 225 T C 0.120 174.930 174.700 0.183 0.000 1.224 225 T CA -0.528 61.576 62.100 0.007 0.000 1.012 225 T CB 1.305 70.159 68.868 -0.024 0.000 1.221 225 T HN 0.490 nan 8.240 nan 0.000 0.499 226 M N 1.839 121.551 119.600 0.188 0.000 2.431 226 M HA 0.174 4.659 4.480 0.008 0.000 0.237 226 M C 1.656 178.099 176.300 0.238 0.000 1.130 226 M CA 0.011 55.418 55.300 0.178 0.000 1.002 226 M CB 0.257 32.837 32.600 -0.034 0.000 1.524 226 M HN 0.435 nan 8.290 nan 0.000 0.482 227 S N 0.235 116.035 115.700 0.167 0.000 2.470 227 S HA 0.037 4.512 4.470 0.008 0.000 0.225 227 S C 1.621 176.327 174.600 0.178 0.000 1.006 227 S CA 0.707 58.994 58.200 0.145 0.000 0.934 227 S CB 0.259 63.505 63.200 0.078 0.000 0.778 227 S HN 0.343 nan 8.310 nan 0.000 0.517 228 K N 1.498 122.017 120.400 0.199 0.000 3.956 228 K HA 0.471 4.796 4.320 0.008 0.000 0.194 228 K C 2.212 179.025 176.600 0.355 0.000 1.153 228 K CA 0.671 57.136 56.287 0.297 0.000 1.676 228 K CB -1.367 31.306 32.500 0.289 0.000 2.322 228 K HN 0.105 nan 8.250 nan 0.000 0.493 229 A N 1.107 124.093 122.820 0.277 0.000 1.948 229 A HA -0.171 4.154 4.320 0.008 0.000 0.220 229 A C 1.994 179.590 177.584 0.020 0.000 1.177 229 A CA 1.684 53.685 52.037 -0.060 0.000 0.636 229 A CB -0.817 17.759 19.000 -0.707 0.000 0.815 229 A HN 0.326 nan 8.150 nan 0.000 0.449 230 F N -0.392 119.564 119.950 0.011 0.000 2.771 230 F HA 0.068 4.600 4.527 0.008 0.000 0.299 230 F C 0.857 176.713 175.800 0.093 0.000 1.177 230 F CA 0.770 58.769 58.000 -0.002 0.000 1.450 230 F CB -0.455 38.516 39.000 -0.050 0.000 1.114 230 F HN 0.477 nan 8.300 nan 0.000 0.587 231 D N -1.750 118.857 120.400 0.345 0.000 2.835 231 D HA -0.300 4.345 4.640 0.008 0.000 0.230 231 D C -0.020 176.517 176.300 0.394 0.000 1.130 231 D CA 0.574 54.761 54.000 0.313 0.000 0.738 231 D CB -1.720 39.244 40.800 0.273 0.000 1.090 231 D HN 0.232 nan 8.370 nan 0.000 0.433 232 F N -1.098 118.920 119.950 0.113 0.000 2.608 232 F HA 0.621 5.152 4.527 0.008 0.000 0.383 232 F C 1.453 177.274 175.800 0.035 0.000 1.371 232 F CA 0.226 58.256 58.000 0.050 0.000 1.123 232 F CB -0.185 38.811 39.000 -0.007 0.000 1.207 232 F HN 0.075 nan 8.300 nan 0.000 0.512 233 A N 0.084 122.936 122.820 0.053 0.000 1.978 233 A HA -0.047 4.278 4.320 0.008 0.000 0.220 233 A C 2.457 179.989 177.584 -0.086 0.000 1.170 233 A CA 1.972 54.016 52.037 0.012 0.000 0.636 233 A CB -1.136 17.889 19.000 0.042 0.000 0.810 233 A HN 0.512 nan 8.150 nan 0.000 0.448 234 G N -0.819 107.867 108.800 -0.189 0.000 2.471 234 G HA2 0.087 4.052 3.960 0.008 0.000 0.219 234 G HA3 0.087 4.052 3.960 0.008 0.000 0.219 234 G C 1.309 176.023 174.900 -0.311 0.000 1.125 234 G CA 1.062 46.025 45.100 -0.228 0.000 0.775 234 G HN 0.706 nan 8.290 nan 0.000 0.548 235 G N -0.088 108.405 108.800 -0.513 0.000 2.712 235 G HA2 0.073 4.038 3.960 0.008 0.000 0.212 235 G HA3 0.073 4.038 3.960 0.008 0.000 0.212 235 G C 0.738 175.577 174.900 -0.101 0.000 1.142 235 G CA -0.333 44.519 45.100 -0.413 0.000 0.789 235 G HN 0.248 nan 8.290 nan 0.000 0.535 236 R N -0.793 119.671 120.500 -0.059 0.000 2.939 236 R HA -0.135 4.210 4.340 0.008 0.000 0.255 236 R C -0.885 175.436 176.300 0.036 0.000 0.882 236 R CA 0.320 56.423 56.100 0.006 0.000 0.658 236 R CB -2.046 28.255 30.300 0.002 0.000 1.447 236 R HN 0.304 nan 8.270 nan 0.000 0.506 237 L N 0.930 122.196 121.223 0.071 0.000 2.457 237 L HA 0.584 4.929 4.340 0.008 0.000 0.266 237 L C 0.337 177.284 176.870 0.128 0.000 0.979 237 L CA 0.045 54.928 54.840 0.073 0.000 0.857 237 L CB 1.793 43.885 42.059 0.055 0.000 1.213 237 L HN 0.512 nan 8.230 nan 0.000 0.418 238 G N 3.601 112.483 108.800 0.137 0.000 2.489 238 G HA2 0.671 4.636 3.960 0.008 0.000 0.327 238 G HA3 0.671 4.636 3.960 0.008 0.000 0.327 238 G C -1.680 173.373 174.900 0.255 0.000 1.189 238 G CA -0.340 44.862 45.100 0.170 0.000 0.962 238 G HN 0.600 nan 8.290 nan 0.000 0.486 239 Y N -1.153 119.193 120.300 0.077 0.000 2.656 239 Y HA 0.764 5.319 4.550 0.009 0.000 0.334 239 Y C -1.387 174.632 175.900 0.198 0.000 1.179 239 Y CA -2.504 55.628 58.100 0.053 0.000 1.050 239 Y CB 1.240 39.681 38.460 -0.031 0.000 1.308 239 Y HN 0.798 nan 8.280 nan 0.000 0.456 240 F N -0.214 119.908 119.950 0.286 0.000 2.593 240 F HA 0.919 5.451 4.527 0.009 0.000 0.320 240 F C -1.936 174.016 175.800 0.253 0.000 1.060 240 F CA -1.916 56.184 58.000 0.166 0.000 0.940 240 F CB 1.565 40.638 39.000 0.121 0.000 1.268 240 F HN 0.385 nan 8.300 nan 0.000 0.475 241 V N 2.110 122.318 119.914 0.491 0.000 2.487 241 V HA 0.943 5.068 4.120 0.008 0.000 0.298 241 V C -0.171 176.122 176.094 0.332 0.000 1.028 241 V CA -0.084 62.433 62.300 0.362 0.000 0.860 241 V CB 0.370 32.342 31.823 0.249 0.000 0.991 241 V HN 1.360 nan 8.190 nan 0.000 0.427 242 A N 3.731 126.751 122.820 0.334 0.000 2.536 242 A HA 0.577 4.901 4.320 0.008 0.000 0.293 242 A C -0.651 177.091 177.584 0.264 0.000 1.119 242 A CA -0.731 51.419 52.037 0.189 0.000 0.654 242 A CB 1.100 20.079 19.000 -0.036 0.000 1.291 242 A HN 0.669 nan 8.150 nan 0.000 0.439 243 N N 0.070 118.948 118.700 0.297 0.000 2.441 243 N HA 0.098 4.843 4.740 0.008 0.000 0.251 243 N C -1.721 173.983 175.510 0.323 0.000 1.242 243 N CA -0.769 52.454 53.050 0.288 0.000 0.898 243 N CB 1.038 39.694 38.487 0.282 0.000 1.100 243 N HN 0.156 nan 8.380 nan 0.000 0.443 244 P HA -0.073 nan 4.420 nan 0.000 0.221 244 P C 0.749 178.143 177.300 0.157 0.000 1.145 244 P CA 1.019 64.230 63.100 0.184 0.000 0.795 244 P CB 0.048 31.819 31.700 0.118 0.000 0.775 245 A N -1.176 121.711 122.820 0.111 0.000 1.978 245 A HA -0.208 4.117 4.320 0.008 0.000 0.220 245 A C 1.850 179.423 177.584 -0.017 0.000 1.170 245 A CA 1.468 53.504 52.037 -0.003 0.000 0.636 245 A CB -1.812 17.128 19.000 -0.100 0.000 0.810 245 A HN 0.125 nan 8.150 nan 0.000 0.448 246 F N -0.747 119.278 119.950 0.125 0.000 2.293 246 F HA -0.084 4.447 4.527 0.008 0.000 0.300 246 F C 1.924 177.842 175.800 0.197 0.000 1.086 246 F CA 0.854 58.954 58.000 0.167 0.000 1.375 246 F CB -0.268 38.786 39.000 0.090 0.000 1.045 246 F HN 0.122 nan 8.300 nan 0.000 0.516 247 I N 0.056 120.814 120.570 0.314 0.000 2.252 247 I HA -0.245 3.930 4.170 0.008 0.000 0.245 247 I C 1.980 178.024 176.117 -0.122 0.000 1.102 247 I CA 1.302 62.633 61.300 0.052 0.000 1.385 247 I CB -0.813 37.248 38.000 0.101 0.000 1.064 247 I HN -0.007 nan 8.210 nan 0.000 0.414 248 D N 0.710 121.086 120.400 -0.039 0.000 2.123 248 D HA -0.185 4.460 4.640 0.008 0.000 0.196 248 D C 2.292 178.515 176.300 -0.129 0.000 0.992 248 D CA 1.627 55.577 54.000 -0.083 0.000 0.833 248 D CB -0.331 40.438 40.800 -0.052 0.000 0.954 248 D HN 0.354 nan 8.370 nan 0.000 0.455 249 A N 0.831 123.591 122.820 -0.100 0.000 1.858 249 A HA -0.162 4.162 4.320 0.008 0.000 0.216 249 A C 2.497 179.959 177.584 -0.204 0.000 1.190 249 A CA 2.457 54.401 52.037 -0.154 0.000 0.617 249 A CB -0.951 18.010 19.000 -0.065 0.000 0.827 249 A HN 0.237 nan 8.150 nan 0.000 0.443 250 V N -2.972 116.822 119.914 -0.200 0.000 2.809 250 V HA -0.151 3.973 4.120 0.008 0.000 0.256 250 V C 2.207 178.056 176.094 -0.407 0.000 1.080 250 V CA 1.916 64.039 62.300 -0.294 0.000 1.102 250 V CB -0.990 30.625 31.823 -0.346 0.000 0.705 250 V HN 0.482 nan 8.190 nan 0.000 0.475 251 M N -0.007 119.315 119.600 -0.464 0.000 2.358 251 M HA -0.021 4.463 4.480 0.008 0.000 0.264 251 M C 1.962 178.162 176.300 -0.168 0.000 1.064 251 M CA 1.707 56.819 55.300 -0.315 0.000 1.093 251 M CB -0.375 32.080 32.600 -0.241 0.000 1.401 251 M HN 0.376 nan 8.290 nan 0.000 0.440 252 L N -0.733 120.390 121.223 -0.167 0.000 2.395 252 L HA -0.066 4.279 4.340 0.008 0.000 0.218 252 L C 2.067 178.874 176.870 -0.105 0.000 1.130 252 L CA 0.435 55.200 54.840 -0.126 0.000 0.826 252 L CB -0.404 41.570 42.059 -0.142 0.000 0.941 252 L HN 0.291 nan 8.230 nan 0.000 0.451 253 V N -2.881 116.967 119.914 -0.110 0.000 3.572 253 V HA 0.157 4.281 4.120 0.008 0.000 0.260 253 V C 1.068 177.139 176.094 -0.037 0.000 1.324 253 V CA -0.543 61.715 62.300 -0.069 0.000 1.068 253 V CB -0.245 31.534 31.823 -0.074 0.000 0.837 253 V HN 0.382 nan 8.190 nan 0.000 0.450 254 R N 1.802 122.271 120.500 -0.052 0.000 2.623 254 R HA 0.353 4.698 4.340 0.008 0.000 0.271 254 R C -0.231 176.061 176.300 -0.014 0.000 1.043 254 R CA -0.183 55.891 56.100 -0.043 0.000 1.083 254 R CB -0.386 29.883 30.300 -0.052 0.000 0.974 254 R HN 0.427 nan 8.270 nan 0.000 0.436 255 L N 4.238 125.475 121.223 0.024 0.000 2.455 255 L HA 0.248 4.592 4.340 0.008 0.000 0.272 255 L C -1.647 175.299 176.870 0.126 0.000 1.174 255 L CA -1.967 52.928 54.840 0.091 0.000 0.869 255 L CB 0.493 42.639 42.059 0.144 0.000 1.130 255 L HN 0.604 nan 8.230 nan 0.000 0.474 256 P HA -0.048 nan 4.420 nan 0.000 0.267 256 P C -0.832 176.575 177.300 0.178 0.000 1.205 256 P CA 0.124 63.225 63.100 0.001 0.000 0.765 256 P CB 0.229 31.910 31.700 -0.032 0.000 0.828 257 Y N -0.063 120.362 120.300 0.210 0.000 3.689 257 Y HA -0.268 4.287 4.550 0.008 0.000 0.221 257 Y C 1.969 177.977 175.900 0.180 0.000 1.247 257 Y CA 0.963 59.176 58.100 0.188 0.000 1.671 257 Y CB -3.120 35.468 38.460 0.214 0.000 1.521 257 Y HN 0.606 nan 8.280 nan 0.000 0.632 258 H N -1.154 118.011 119.070 0.159 0.000 2.489 258 H HA 0.067 4.628 4.556 0.008 0.000 0.293 258 H C 0.638 176.017 175.328 0.085 0.000 1.066 258 H CA 1.060 57.184 56.048 0.126 0.000 1.305 258 H CB 0.205 30.038 29.762 0.120 0.000 1.386 258 H HN 0.375 nan 8.280 nan 0.000 0.551 259 L N 3.270 124.208 121.223 -0.476 0.000 2.280 259 L HA 0.229 4.574 4.340 0.008 0.000 0.287 259 L C 0.145 176.934 176.870 -0.135 0.000 1.023 259 L CA -0.705 53.900 54.840 -0.391 0.000 0.819 259 L CB 1.357 43.042 42.059 -0.623 0.000 1.212 259 L HN 0.380 nan 8.230 nan 0.000 0.420 260 S N 3.152 118.810 115.700 -0.070 0.000 2.580 260 S HA 0.347 4.822 4.470 0.008 0.000 0.266 260 S C 1.445 176.026 174.600 -0.033 0.000 1.354 260 S CA 0.048 58.232 58.200 -0.026 0.000 1.008 260 S CB 0.855 64.039 63.200 -0.026 0.000 0.898 260 S HN 0.777 nan 8.310 nan 0.000 0.555 261 A N 1.383 124.192 122.820 -0.019 0.000 1.877 261 A HA 0.009 4.333 4.320 0.008 0.000 0.216 261 A C 2.219 179.789 177.584 -0.023 0.000 1.186 261 A CA 1.463 53.489 52.037 -0.018 0.000 0.620 261 A CB -1.061 17.928 19.000 -0.018 0.000 0.822 261 A HN 0.838 nan 8.150 nan 0.000 0.443 262 L N -0.641 120.568 121.223 -0.023 0.000 2.093 262 L HA -0.124 4.221 4.340 0.008 0.000 0.208 262 L C 2.834 179.700 176.870 -0.007 0.000 1.085 262 L CA 1.271 56.103 54.840 -0.014 0.000 0.755 262 L CB -0.457 41.593 42.059 -0.016 0.000 0.904 262 L HN 0.332 nan 8.230 nan 0.000 0.435 263 S N -0.406 115.281 115.700 -0.021 0.000 2.356 263 S HA -0.233 4.242 4.470 0.008 0.000 0.223 263 S C 1.930 176.513 174.600 -0.027 0.000 1.032 263 S CA 1.321 59.510 58.200 -0.019 0.000 1.005 263 S CB -0.188 62.982 63.200 -0.050 0.000 0.867 263 S HN 0.457 nan 8.310 nan 0.000 0.449 264 Q N 0.680 120.444 119.800 -0.059 0.000 2.050 264 Q HA -0.042 4.303 4.340 0.008 0.000 0.202 264 Q C 2.529 178.493 176.000 -0.059 0.000 0.980 264 Q CA 1.451 57.207 55.803 -0.079 0.000 0.840 264 Q CB -0.357 28.331 28.738 -0.084 0.000 0.898 264 Q HN 0.592 nan 8.270 nan 0.000 0.424 265 A N 1.013 123.813 122.820 -0.033 0.000 1.930 265 A HA -0.045 4.279 4.320 0.008 0.000 0.217 265 A C 2.281 179.857 177.584 -0.013 0.000 1.175 265 A CA 1.422 53.444 52.037 -0.025 0.000 0.627 265 A CB -0.665 18.328 19.000 -0.012 0.000 0.815 265 A HN 0.383 nan 8.150 nan 0.000 0.443 266 A N -0.040 122.799 122.820 0.031 0.000 1.898 266 A HA 0.188 4.512 4.320 0.008 0.000 0.216 266 A C 2.490 180.079 177.584 0.007 0.000 1.181 266 A CA 1.972 54.077 52.037 0.113 0.000 0.620 266 A CB -0.974 18.175 19.000 0.249 0.000 0.819 266 A HN 1.006 nan 8.150 nan 0.000 0.442 267 A N -0.135 122.669 122.820 -0.026 0.000 1.933 267 A HA -0.058 4.267 4.320 0.008 0.000 0.218 267 A C 2.104 179.504 177.584 -0.306 0.000 1.175 267 A CA 1.449 53.345 52.037 -0.235 0.000 0.628 267 A CB -0.597 18.303 19.000 -0.167 0.000 0.814 267 A HN 0.490 nan 8.150 nan 0.000 0.444 268 I N -0.467 119.990 120.570 -0.188 0.000 2.163 268 I HA -0.241 3.933 4.170 0.008 0.000 0.243 268 I C 2.380 178.413 176.117 -0.140 0.000 1.085 268 I CA 1.257 62.462 61.300 -0.159 0.000 1.347 268 I CB -0.340 37.599 38.000 -0.102 0.000 1.044 268 I HN 0.165 nan 8.210 nan 0.000 0.408 269 V N 1.028 120.881 119.914 -0.103 0.000 2.255 269 V HA -0.347 3.778 4.120 0.008 0.000 0.247 269 V C 2.725 178.790 176.094 -0.048 0.000 1.051 269 V CA 2.144 64.426 62.300 -0.030 0.000 1.018 269 V CB -1.142 30.683 31.823 0.003 0.000 0.641 269 V HN 0.527 nan 8.190 nan 0.000 0.445 270 A N -0.405 122.225 122.820 -0.316 0.000 1.908 270 A HA -0.196 4.129 4.320 0.008 0.000 0.218 270 A C 2.227 179.659 177.584 -0.253 0.000 1.181 270 A CA 1.983 53.741 52.037 -0.465 0.000 0.627 270 A CB -0.607 17.653 19.000 -1.233 0.000 0.818 270 A HN 0.517 nan 8.150 nan 0.000 0.445 271 L N -0.317 120.709 121.223 -0.329 0.000 2.083 271 L HA -0.204 4.141 4.340 0.008 0.000 0.209 271 L C 2.684 179.518 176.870 -0.061 0.000 1.083 271 L CA 1.718 56.427 54.840 -0.218 0.000 0.752 271 L CB -0.421 41.477 42.059 -0.268 0.000 0.899 271 L HN 0.580 nan 8.230 nan 0.000 0.433 272 R N -1.203 119.241 120.500 -0.093 0.000 2.323 272 R HA -0.083 4.261 4.340 0.008 0.000 0.198 272 R C 0.585 176.699 176.300 -0.310 0.000 0.988 272 R CA 0.877 56.878 56.100 -0.166 0.000 1.041 272 R CB -0.439 29.741 30.300 -0.201 0.000 0.926 272 R HN 0.415 nan 8.270 nan 0.000 0.476 273 H N 0.222 119.278 119.070 -0.024 0.000 2.528 273 H HA 0.148 4.709 4.556 0.008 0.000 0.282 273 H C 1.511 176.853 175.328 0.023 0.000 1.097 273 H CA 0.312 56.356 56.048 -0.007 0.000 1.121 273 H CB 1.091 30.840 29.762 -0.022 0.000 1.590 273 H HN 0.344 nan 8.280 nan 0.000 0.553 274 S N 0.002 115.779 115.700 0.128 0.000 2.368 274 S HA -0.213 4.261 4.470 0.008 0.000 0.225 274 S C 2.417 177.007 174.600 -0.017 0.000 1.030 274 S CA 0.898 59.159 58.200 0.102 0.000 0.999 274 S CB -0.304 62.994 63.200 0.164 0.000 0.844 274 S HN 0.423 nan 8.310 nan 0.000 0.459 275 A N 2.073 124.899 122.820 0.010 0.000 1.877 275 A HA -0.139 4.185 4.320 0.008 0.000 0.216 275 A C 1.982 179.550 177.584 -0.026 0.000 1.186 275 A CA 1.969 53.997 52.037 -0.016 0.000 0.620 275 A CB -1.338 17.658 19.000 -0.008 0.000 0.822 275 A HN 0.634 nan 8.150 nan 0.000 0.443 276 D N -1.268 119.134 120.400 0.004 0.000 2.084 276 D HA -0.116 4.529 4.640 0.008 0.000 0.194 276 D C 1.987 178.274 176.300 -0.021 0.000 0.990 276 D CA 2.050 56.052 54.000 0.003 0.000 0.826 276 D CB -0.182 40.646 40.800 0.047 0.000 0.971 276 D HN 0.342 nan 8.370 nan 0.000 0.453 277 T N 0.123 114.677 114.554 0.000 0.000 2.684 277 T HA -0.131 4.224 4.350 0.008 0.000 0.267 277 T C 1.893 176.542 174.700 -0.086 0.000 1.036 277 T CA 0.985 63.077 62.100 -0.014 0.000 1.148 277 T CB -0.349 68.548 68.868 0.048 0.000 0.863 277 T HN 0.171 nan 8.240 nan 0.000 0.436 278 L N 0.820 121.948 121.223 -0.158 0.000 2.551 278 L HA 0.116 4.460 4.340 0.008 0.000 0.228 278 L C 2.799 179.584 176.870 -0.141 0.000 1.153 278 L CA 0.335 55.046 54.840 -0.215 0.000 0.851 278 L CB -0.706 41.170 42.059 -0.305 0.000 0.959 278 L HN 0.341 nan 8.230 nan 0.000 0.451 279 G N 0.339 109.074 108.800 -0.107 0.000 2.485 279 G HA2 -0.322 3.643 3.960 0.008 0.000 0.221 279 G HA3 -0.322 3.643 3.960 0.008 0.000 0.221 279 G C 1.682 176.518 174.900 -0.107 0.000 1.115 279 G CA 1.370 46.414 45.100 -0.093 0.000 0.751 279 G HN 0.472 nan 8.290 nan 0.000 0.567 280 T N -0.912 113.563 114.554 -0.132 0.000 2.929 280 T HA -0.089 4.266 4.350 0.008 0.000 0.271 280 T C 2.201 176.912 174.700 0.018 0.000 1.085 280 T CA 1.183 63.197 62.100 -0.143 0.000 1.125 280 T CB -0.320 68.471 68.868 -0.129 0.000 0.874 280 T HN 0.045 nan 8.240 nan 0.000 0.494 281 V N 1.836 121.753 119.914 0.004 0.000 2.469 281 V HA -0.184 3.941 4.120 0.008 0.000 0.251 281 V C 2.685 178.842 176.094 0.105 0.000 1.064 281 V CA 2.030 64.375 62.300 0.075 0.000 1.066 281 V CB -0.713 31.042 31.823 -0.113 0.000 0.667 281 V HN 0.618 nan 8.190 nan 0.000 0.461 282 E N 0.062 120.281 120.200 0.032 0.000 2.028 282 E HA -0.223 4.132 4.350 0.008 0.000 0.191 282 E C 2.300 178.929 176.600 0.049 0.000 0.988 282 E CA 1.231 57.648 56.400 0.029 0.000 0.799 282 E CB -0.204 29.494 29.700 -0.004 0.000 0.755 282 E HN 0.556 nan 8.360 nan 0.000 0.447 283 K N 0.704 121.127 120.400 0.039 0.000 2.032 283 K HA -0.142 4.183 4.320 0.008 0.000 0.209 283 K C 2.214 178.890 176.600 0.127 0.000 1.048 283 K CA 1.104 57.434 56.287 0.071 0.000 0.927 283 K CB -0.176 32.353 32.500 0.048 0.000 0.712 283 K HN 0.083 nan 8.250 nan 0.000 0.441 284 L N 0.948 122.277 121.223 0.177 0.000 2.093 284 L HA -0.195 4.150 4.340 0.008 0.000 0.208 284 L C 2.677 179.605 176.870 0.095 0.000 1.085 284 L CA 1.363 56.307 54.840 0.173 0.000 0.755 284 L CB -0.656 41.562 42.059 0.266 0.000 0.904 284 L HN 0.293 nan 8.230 nan 0.000 0.435 285 S N -0.620 115.148 115.700 0.113 0.000 2.368 285 S HA -0.145 4.330 4.470 0.008 0.000 0.225 285 S C 1.916 176.537 174.600 0.034 0.000 1.030 285 S CA 1.266 59.506 58.200 0.066 0.000 0.999 285 S CB -0.819 62.430 63.200 0.081 0.000 0.844 285 S HN 0.170 nan 8.310 nan 0.000 0.459 286 V N 2.337 122.277 119.914 0.043 0.000 2.358 286 V HA -0.094 4.031 4.120 0.008 0.000 0.246 286 V C 2.973 179.083 176.094 0.027 0.000 1.047 286 V CA 1.919 64.239 62.300 0.032 0.000 1.035 286 V CB -0.732 31.112 31.823 0.036 0.000 0.658 286 V HN 0.470 nan 8.190 nan 0.000 0.452 287 E N 0.019 120.240 120.200 0.036 0.000 2.150 287 E HA -0.189 4.165 4.350 0.008 0.000 0.193 287 E C 2.341 178.938 176.600 -0.004 0.000 0.985 287 E CA 0.721 57.135 56.400 0.024 0.000 0.814 287 E CB -0.298 29.424 29.700 0.037 0.000 0.752 287 E HN 0.474 nan 8.360 nan 0.000 0.466 288 R N 1.087 121.573 120.500 -0.022 0.000 2.081 288 R HA -0.120 4.225 4.340 0.008 0.000 0.235 288 R C 2.242 178.521 176.300 -0.035 0.000 1.131 288 R CA 1.251 57.317 56.100 -0.057 0.000 0.960 288 R CB -0.242 30.002 30.300 -0.094 0.000 0.856 288 R HN 0.011 nan 8.270 nan 0.000 0.436 289 V N 1.233 121.138 119.914 -0.015 0.000 2.287 289 V HA -0.256 3.869 4.120 0.008 0.000 0.248 289 V C 2.686 178.782 176.094 0.003 0.000 1.053 289 V CA 2.241 64.539 62.300 -0.004 0.000 1.027 289 V CB -0.673 31.152 31.823 0.004 0.000 0.646 289 V HN 0.418 nan 8.190 nan 0.000 0.447 290 R N -0.268 120.237 120.500 0.008 0.000 2.073 290 R HA -0.133 4.212 4.340 0.008 0.000 0.234 290 R C 2.227 178.537 176.300 0.016 0.000 1.134 290 R CA 1.723 57.832 56.100 0.014 0.000 0.952 290 R CB -0.314 29.998 30.300 0.020 0.000 0.850 290 R HN 0.389 nan 8.270 nan 0.000 0.433 291 V N 1.030 120.951 119.914 0.012 0.000 2.295 291 V HA -0.224 3.901 4.120 0.008 0.000 0.246 291 V C 2.488 178.586 176.094 0.007 0.000 1.049 291 V CA 1.926 64.241 62.300 0.024 0.000 1.024 291 V CB -0.743 31.084 31.823 0.006 0.000 0.648 291 V HN 0.554 nan 8.190 nan 0.000 0.447 292 A N 0.029 122.843 122.820 -0.009 0.000 1.883 292 A HA -0.159 4.166 4.320 0.008 0.000 0.217 292 A C 2.424 180.018 177.584 0.017 0.000 1.186 292 A CA 2.288 54.323 52.037 -0.003 0.000 0.624 292 A CB -0.849 18.150 19.000 -0.001 0.000 0.822 292 A HN 0.579 nan 8.150 nan 0.000 0.444 293 A N -0.489 122.342 122.820 0.017 0.000 1.902 293 A HA -0.132 4.193 4.320 0.008 0.000 0.217 293 A C 2.192 179.793 177.584 0.028 0.000 1.181 293 A CA 2.121 54.172 52.037 0.024 0.000 0.623 293 A CB -0.430 18.581 19.000 0.019 0.000 0.818 293 A HN 0.440 nan 8.150 nan 0.000 0.443 294 R N 0.214 120.728 120.500 0.023 0.000 2.081 294 R HA 0.012 4.357 4.340 0.008 0.000 0.235 294 R C 1.872 178.196 176.300 0.040 0.000 1.131 294 R CA 1.579 57.694 56.100 0.024 0.000 0.960 294 R CB -1.029 29.281 30.300 0.016 0.000 0.856 294 R HN 0.517 nan 8.270 nan 0.000 0.436 295 L N 0.290 121.529 121.223 0.027 0.000 2.042 295 L HA -0.192 4.153 4.340 0.008 0.000 0.210 295 L C 2.329 179.307 176.870 0.181 0.000 1.076 295 L CA 1.868 56.750 54.840 0.070 0.000 0.749 295 L CB -0.481 41.511 42.059 -0.111 0.000 0.893 295 L HN 0.346 nan 8.230 nan 0.000 0.432 296 E N -0.248 120.014 120.200 0.104 0.000 2.072 296 E HA -0.271 4.084 4.350 0.008 0.000 0.191 296 E C 2.062 178.700 176.600 0.064 0.000 0.985 296 E CA 1.168 57.623 56.400 0.092 0.000 0.801 296 E CB -0.024 29.715 29.700 0.065 0.000 0.750 296 E HN 0.472 nan 8.360 nan 0.000 0.452 297 E N 0.570 120.800 120.200 0.050 0.000 2.110 297 E HA -0.208 4.147 4.350 0.008 0.000 0.193 297 E C 1.926 178.538 176.600 0.020 0.000 0.988 297 E CA 0.629 57.046 56.400 0.028 0.000 0.804 297 E CB 0.131 29.844 29.700 0.023 0.000 0.745 297 E HN 0.065 nan 8.360 nan 0.000 0.458 298 L N -0.517 120.734 121.223 0.047 0.000 2.131 298 L HA 0.011 4.356 4.340 0.008 0.000 0.210 298 L C 1.908 178.732 176.870 -0.076 0.000 1.092 298 L CA 2.099 56.952 54.840 0.021 0.000 0.759 298 L CB -0.295 41.845 42.059 0.135 0.000 0.903 298 L HN 0.481 nan 8.230 nan 0.000 0.435 299 G N -4.006 104.758 108.800 -0.060 0.000 2.273 299 G HA2 -0.218 3.747 3.960 0.008 0.000 0.162 299 G HA3 -0.218 3.747 3.960 0.008 0.000 0.162 299 G C -0.003 174.798 174.900 -0.165 0.000 1.006 299 G CA -0.450 44.568 45.100 -0.137 0.000 0.704 299 G HN 0.171 nan 8.290 nan 0.000 0.487 300 Y N 1.257 121.553 120.300 -0.006 0.000 2.326 300 Y HA 0.560 5.114 4.550 0.006 0.000 0.333 300 Y C 0.997 176.907 175.900 0.017 0.000 1.240 300 Y CA 0.284 58.388 58.100 0.006 0.000 1.365 300 Y CB 1.185 39.702 38.460 0.094 0.000 1.289 300 Y HN 0.357 nan 8.280 nan 0.000 0.548 301 A N 2.948 125.868 122.820 0.168 0.000 2.347 301 A HA 0.543 4.867 4.320 0.008 0.000 0.287 301 A C -0.884 176.817 177.584 0.196 0.000 1.199 301 A CA -0.465 51.653 52.037 0.135 0.000 0.851 301 A CB -0.457 18.592 19.000 0.082 0.000 1.118 301 A HN 0.513 nan 8.150 nan 0.000 0.525 302 V N 4.219 124.244 119.914 0.185 0.000 2.417 302 V HA 0.279 4.404 4.120 0.008 0.000 0.291 302 V C 0.109 176.310 176.094 0.178 0.000 1.024 302 V CA -0.633 61.782 62.300 0.191 0.000 0.861 302 V CB 1.610 33.518 31.823 0.141 0.000 0.985 302 V HN 0.607 nan 8.190 nan 0.000 0.436 303 V N 7.096 127.132 119.914 0.204 0.000 2.488 303 V HA 0.256 4.381 4.120 0.008 0.000 0.277 303 V C -2.032 174.144 176.094 0.137 0.000 1.046 303 V CA -1.583 60.838 62.300 0.202 0.000 0.986 303 V CB 1.148 33.128 31.823 0.263 0.000 0.989 303 V HN 0.775 nan 8.190 nan 0.000 0.475 304 P HA 0.140 nan 4.420 nan 0.000 0.265 304 P C -0.496 176.812 177.300 0.013 0.000 1.193 304 P CA 0.400 63.531 63.100 0.052 0.000 0.765 304 P CB 0.582 32.312 31.700 0.050 0.000 0.823 305 S N 1.500 117.175 115.700 -0.041 0.000 2.536 305 S HA 0.299 4.774 4.470 0.008 0.000 0.287 305 S C -0.074 174.435 174.600 -0.152 0.000 1.101 305 S CA -0.593 57.525 58.200 -0.136 0.000 0.950 305 S CB 1.013 64.078 63.200 -0.225 0.000 1.056 305 S HN 0.372 nan 8.310 nan 0.000 0.481 306 E N 1.863 121.955 120.200 -0.180 0.000 2.569 306 E HA 0.197 4.552 4.350 0.008 0.000 0.205 306 E C 0.108 176.600 176.600 -0.179 0.000 1.006 306 E CA -0.198 56.130 56.400 -0.120 0.000 0.985 306 E CB 0.742 30.419 29.700 -0.039 0.000 1.060 306 E HN 0.663 nan 8.360 nan 0.000 0.460 307 S N 0.494 115.912 115.700 -0.469 0.000 2.788 307 S HA 0.223 4.698 4.470 0.008 0.000 0.291 307 S C 0.557 174.587 174.600 -0.950 0.000 1.061 307 S CA -0.753 56.995 58.200 -0.754 0.000 0.923 307 S CB 0.503 62.763 63.200 -1.567 0.000 1.339 307 S HN 0.144 nan 8.310 nan 0.000 0.591 308 N N 0.343 118.302 118.700 -1.235 0.000 2.321 308 N HA 0.257 5.002 4.740 0.008 0.000 0.242 308 N C -0.623 174.641 175.510 -0.410 0.000 1.141 308 N CA -0.529 51.971 53.050 -0.916 0.000 0.864 308 N CB -0.662 37.143 38.487 -1.136 0.000 1.100 308 N HN 0.657 nan 8.380 nan 0.000 0.510 309 F N -2.684 117.035 119.950 -0.385 0.000 2.662 309 F HA 0.784 5.314 4.527 0.006 0.000 0.312 309 F C -1.284 174.407 175.800 -0.182 0.000 1.113 309 F CA -1.463 56.373 58.000 -0.273 0.000 0.951 309 F CB 1.075 39.911 39.000 -0.273 0.000 1.344 309 F HN -0.256 nan 8.300 nan 0.000 0.462 310 V N 2.059 122.057 119.914 0.139 0.000 2.638 310 V HA 0.404 4.529 4.120 0.008 0.000 0.306 310 V C -1.447 174.871 176.094 0.374 0.000 1.052 310 V CA -0.601 61.789 62.300 0.150 0.000 0.885 310 V CB 1.845 33.681 31.823 0.021 0.000 0.999 310 V HN 0.729 nan 8.190 nan 0.000 0.424 311 F N 7.605 127.666 119.950 0.186 0.000 2.404 311 F HA 0.816 5.345 4.527 0.003 0.000 0.354 311 F C -0.596 175.365 175.800 0.268 0.000 1.122 311 F CA -1.331 56.758 58.000 0.148 0.000 1.080 311 F CB 0.887 39.868 39.000 -0.032 0.000 1.131 311 F HN 0.465 nan 8.300 nan 0.000 0.471 312 F N 3.179 123.004 119.950 -0.209 0.000 2.643 312 F HA 0.983 5.516 4.527 0.010 0.000 0.314 312 F C -0.541 175.132 175.800 -0.210 0.000 1.096 312 F CA -1.039 56.887 58.000 -0.123 0.000 0.953 312 F CB 1.296 40.258 39.000 -0.063 0.000 1.345 312 F HN 0.673 nan 8.300 nan 0.000 0.468 313 G N -0.067 108.592 108.800 -0.235 0.000 2.706 313 G HA2 0.487 4.452 3.960 0.008 0.000 0.307 313 G HA3 0.487 4.452 3.960 0.008 0.000 0.307 313 G C -2.357 172.295 174.900 -0.413 0.000 1.307 313 G CA -0.925 43.776 45.100 -0.666 0.000 0.790 313 G HN 0.635 nan 8.290 nan 0.000 0.503 314 D N 0.519 120.602 120.400 -0.529 0.000 2.462 314 D HA 0.452 5.097 4.640 0.008 0.000 0.245 314 D C -0.893 175.128 176.300 -0.466 0.000 1.122 314 D CA -0.018 53.646 54.000 -0.561 0.000 0.864 314 D CB 1.523 42.141 40.800 -0.303 0.000 1.098 314 D HN 0.066 nan 8.370 nan 0.000 0.541 315 F N 0.462 120.343 119.950 -0.115 0.000 2.371 315 F HA 0.145 4.677 4.527 0.007 0.000 0.329 315 F C 2.068 177.853 175.800 -0.024 0.000 1.107 315 F CA -0.583 57.398 58.000 -0.032 0.000 1.137 315 F CB 1.007 40.006 39.000 -0.002 0.000 1.214 315 F HN 0.141 nan 8.300 nan 0.000 0.536 316 S N -0.650 115.164 115.700 0.189 0.000 2.387 316 S HA -0.122 4.353 4.470 0.008 0.000 0.226 316 S C 0.215 174.889 174.600 0.123 0.000 1.026 316 S CA 1.086 59.356 58.200 0.117 0.000 0.972 316 S CB -0.158 63.093 63.200 0.085 0.000 0.814 316 S HN 0.628 nan 8.310 nan 0.000 0.477 317 D N 0.199 120.686 120.400 0.145 0.000 2.389 317 D HA 0.353 4.997 4.640 0.008 0.000 0.256 317 D C 0.275 176.629 176.300 0.090 0.000 1.239 317 D CA -0.374 53.691 54.000 0.109 0.000 0.925 317 D CB 1.063 41.913 40.800 0.082 0.000 1.145 317 D HN -0.093 nan 8.370 nan 0.000 0.542 318 Q N 0.977 120.839 119.800 0.105 0.000 2.124 318 Q HA -0.132 4.213 4.340 0.008 0.000 0.202 318 Q C 1.717 177.704 176.000 -0.022 0.000 0.977 318 Q CA 1.242 57.055 55.803 0.017 0.000 0.850 318 Q CB -0.300 28.488 28.738 0.083 0.000 0.901 318 Q HN 0.601 nan 8.270 nan 0.000 0.429 319 H N 0.023 119.083 119.070 -0.016 0.000 2.423 319 H HA 0.108 4.668 4.556 0.007 0.000 0.297 319 H C 1.740 177.137 175.328 0.114 0.000 1.075 319 H CA 1.264 57.325 56.048 0.021 0.000 1.342 319 H CB 0.241 29.971 29.762 -0.054 0.000 1.395 319 H HN 0.332 nan 8.280 nan 0.000 0.530 320 A N 0.951 123.812 122.820 0.068 0.000 1.898 320 A HA -0.064 4.261 4.320 0.008 0.000 0.216 320 A C 2.693 180.231 177.584 -0.076 0.000 1.181 320 A CA 1.500 53.548 52.037 0.018 0.000 0.620 320 A CB -0.903 18.115 19.000 0.029 0.000 0.819 320 A HN 0.509 nan 8.150 nan 0.000 0.442 321 A N -1.364 121.338 122.820 -0.197 0.000 1.902 321 A HA -0.174 4.151 4.320 0.008 0.000 0.217 321 A C 1.993 179.525 177.584 -0.086 0.000 1.181 321 A CA 1.591 53.400 52.037 -0.380 0.000 0.623 321 A CB -0.997 17.203 19.000 -1.334 0.000 0.818 321 A HN 0.865 nan 8.150 nan 0.000 0.443 322 W N 0.621 121.777 121.300 -0.240 0.000 2.317 322 W HA -0.291 4.375 4.660 0.009 0.000 0.318 322 W C 2.293 178.743 176.519 -0.115 0.000 1.227 322 W CA 2.486 59.748 57.345 -0.139 0.000 1.269 322 W CB -0.308 28.969 29.460 -0.305 0.000 1.155 322 W HN 0.408 nan 8.180 nan 0.000 0.484 323 Q N 0.768 120.540 119.800 -0.047 0.000 2.124 323 Q HA -0.146 4.198 4.340 0.008 0.000 0.202 323 Q C 2.175 178.048 176.000 -0.212 0.000 0.977 323 Q CA 2.605 58.291 55.803 -0.196 0.000 0.850 323 Q CB -0.916 27.817 28.738 -0.008 0.000 0.901 323 Q HN 0.318 nan 8.270 nan 0.000 0.429 324 A N -0.797 121.925 122.820 -0.164 0.000 1.933 324 A HA -0.115 4.209 4.320 0.008 0.000 0.218 324 A C 1.852 179.281 177.584 -0.258 0.000 1.175 324 A CA 1.280 53.193 52.037 -0.207 0.000 0.628 324 A CB -0.854 18.003 19.000 -0.237 0.000 0.814 324 A HN 0.457 nan 8.150 nan 0.000 0.444 325 F N -0.780 119.036 119.950 -0.225 0.000 2.134 325 F HA -0.134 4.397 4.527 0.007 0.000 0.299 325 F C 2.071 177.706 175.800 -0.274 0.000 1.097 325 F CA 1.491 59.370 58.000 -0.203 0.000 1.264 325 F CB -0.477 38.426 39.000 -0.161 0.000 1.001 325 F HN 0.247 nan 8.300 nan 0.000 0.479 326 L N 0.342 121.402 121.223 -0.272 0.000 2.046 326 L HA -0.215 4.130 4.340 0.008 0.000 0.208 326 L C 1.862 178.606 176.870 -0.210 0.000 1.077 326 L CA 1.866 56.485 54.840 -0.368 0.000 0.747 326 L CB -0.986 40.651 42.059 -0.705 0.000 0.896 326 L HN -0.002 nan 8.230 nan 0.000 0.432 327 D N -0.300 119.991 120.400 -0.183 0.000 2.221 327 D HA -0.187 4.457 4.640 0.008 0.000 0.204 327 D C 1.935 178.176 176.300 -0.098 0.000 0.982 327 D CA 1.148 55.074 54.000 -0.123 0.000 0.857 327 D CB -0.086 40.647 40.800 -0.112 0.000 0.934 327 D HN 0.395 nan 8.370 nan 0.000 0.475 328 R N -0.770 119.671 120.500 -0.099 0.000 2.334 328 R HA 0.267 4.612 4.340 0.008 0.000 0.220 328 R C 1.124 177.401 176.300 -0.038 0.000 0.917 328 R CA 0.439 56.497 56.100 -0.070 0.000 1.073 328 R CB 0.536 30.784 30.300 -0.088 0.000 1.056 328 R HN 0.111 nan 8.270 nan 0.000 0.506 329 G N 0.361 109.131 108.800 -0.050 0.000 2.132 329 G HA2 -0.231 3.733 3.960 0.008 0.000 0.234 329 G HA3 -0.231 3.733 3.960 0.008 0.000 0.234 329 G C -0.106 174.782 174.900 -0.020 0.000 0.989 329 G CA -0.074 45.003 45.100 -0.038 0.000 0.676 329 G HN 0.148 nan 8.290 nan 0.000 0.522 330 V N 0.941 120.852 119.914 -0.004 0.000 2.378 330 V HA 0.650 4.775 4.120 0.008 0.000 0.288 330 V C -0.039 176.019 176.094 -0.059 0.000 1.016 330 V CA -0.864 61.461 62.300 0.040 0.000 0.840 330 V CB 1.634 33.588 31.823 0.219 0.000 0.994 330 V HN 0.395 nan 8.190 nan 0.000 0.431 331 L N 8.136 129.308 121.223 -0.085 0.000 2.264 331 L HA 0.667 5.012 4.340 0.008 0.000 0.287 331 L C -0.176 176.651 176.870 -0.071 0.000 1.039 331 L CA 0.309 55.070 54.840 -0.131 0.000 0.829 331 L CB 0.520 42.542 42.059 -0.061 0.000 1.211 331 L HN 0.688 nan 8.230 nan 0.000 0.427 332 I N 1.330 121.853 120.570 -0.079 0.000 3.654 332 I HA 0.708 4.883 4.170 0.008 0.000 0.278 332 I C -0.641 175.632 176.117 0.260 0.000 1.193 332 I CA -1.396 59.903 61.300 -0.002 0.000 1.087 332 I CB 1.596 39.507 38.000 -0.148 0.000 1.372 332 I HN 0.541 nan 8.210 nan 0.000 0.507 333 R N 1.441 122.044 120.500 0.173 0.000 2.393 333 R HA 0.308 4.653 4.340 0.008 0.000 0.315 333 R C -1.414 174.922 176.300 0.059 0.000 0.952 333 R CA -0.346 55.828 56.100 0.123 0.000 0.842 333 R CB 0.862 31.164 30.300 0.004 0.000 1.163 333 R HN 0.693 nan 8.270 nan 0.000 0.450 334 D N 4.117 124.432 120.400 -0.141 0.000 2.347 334 D HA 0.067 4.712 4.640 0.008 0.000 0.235 334 D C 0.454 176.670 176.300 -0.141 0.000 1.149 334 D CA -0.434 53.442 54.000 -0.207 0.000 0.850 334 D CB 1.417 41.916 40.800 -0.502 0.000 1.061 334 D HN 0.372 nan 8.370 nan 0.000 0.487 335 V N 1.752 121.647 119.914 -0.031 0.000 3.421 335 V HA 0.410 4.535 4.120 0.008 0.000 0.316 335 V C 1.359 177.456 176.094 0.004 0.000 1.347 335 V CA 0.102 62.395 62.300 -0.012 0.000 1.183 335 V CB -0.401 31.436 31.823 0.024 0.000 1.092 335 V HN 0.708 nan 8.190 nan 0.000 0.433 336 G N 1.047 109.839 108.800 -0.013 0.000 2.160 336 G HA2 -0.202 3.763 3.960 0.008 0.000 0.251 336 G HA3 -0.202 3.763 3.960 0.008 0.000 0.251 336 G C -0.157 174.781 174.900 0.062 0.000 1.008 336 G CA 0.426 45.524 45.100 -0.003 0.000 0.724 336 G HN 0.513 nan 8.290 nan 0.000 0.514 337 I N 0.968 121.612 120.570 0.124 0.000 2.362 337 I HA 0.599 4.774 4.170 0.008 0.000 0.289 337 I C 1.037 177.292 176.117 0.230 0.000 0.994 337 I CA -1.106 60.319 61.300 0.209 0.000 1.158 337 I CB 0.863 39.060 38.000 0.328 0.000 1.315 337 I HN 0.374 nan 8.210 nan 0.000 0.451 338 A N 4.512 127.463 122.820 0.219 0.000 2.584 338 A HA 0.359 4.683 4.320 0.008 0.000 0.239 338 A C 1.451 179.197 177.584 0.271 0.000 1.043 338 A CA 0.965 53.124 52.037 0.204 0.000 0.756 338 A CB -0.462 18.641 19.000 0.172 0.000 0.963 338 A HN 1.463 nan 8.150 nan 0.000 0.511 339 G N 1.789 110.683 108.800 0.158 0.000 2.189 339 G HA2 -0.260 3.705 3.960 0.008 0.000 0.267 339 G HA3 -0.260 3.705 3.960 0.008 0.000 0.267 339 G C 0.133 174.906 174.900 -0.212 0.000 0.975 339 G CA 1.254 46.361 45.100 0.012 0.000 0.644 339 G HN 1.294 nan 8.290 nan 0.000 0.537 340 H N -1.170 117.875 119.070 -0.042 0.000 2.747 340 H HA 0.822 5.381 4.556 0.005 0.000 0.371 340 H C 0.161 175.319 175.328 -0.283 0.000 1.161 340 H CA -0.690 55.138 56.048 -0.367 0.000 1.167 340 H CB 1.722 30.931 29.762 -0.922 0.000 1.732 340 H HN 0.224 nan 8.280 nan 0.000 0.544 341 L N 0.797 121.782 121.223 -0.397 0.000 2.303 341 L HA 0.608 4.953 4.340 0.008 0.000 0.256 341 L C -0.509 176.250 176.870 -0.184 0.000 1.034 341 L CA -0.991 53.691 54.840 -0.262 0.000 0.832 341 L CB 2.405 44.284 42.059 -0.299 0.000 1.403 341 L HN 0.384 nan 8.230 nan 0.000 0.419 342 R N 0.363 120.891 120.500 0.046 0.000 2.439 342 R HA 0.457 4.802 4.340 0.008 0.000 0.310 342 R C -1.280 175.055 176.300 0.059 0.000 0.955 342 R CA -0.229 55.962 56.100 0.151 0.000 0.853 342 R CB 1.928 32.276 30.300 0.081 0.000 1.171 342 R HN 0.649 nan 8.270 nan 0.000 0.449 343 T N 2.336 116.922 114.554 0.053 0.000 2.794 343 T HA 0.313 4.668 4.350 0.008 0.000 0.280 343 T C -0.361 174.231 174.700 -0.180 0.000 0.987 343 T CA -0.168 61.790 62.100 -0.237 0.000 0.993 343 T CB 1.145 69.518 68.868 -0.825 0.000 0.939 343 T HN 0.534 nan 8.240 nan 0.000 0.449 344 T N 5.945 120.391 114.554 -0.180 0.000 2.897 344 T HA 0.370 4.725 4.350 0.008 0.000 0.294 344 T C 0.405 174.998 174.700 -0.179 0.000 1.004 344 T CA -0.634 61.404 62.100 -0.104 0.000 1.106 344 T CB 0.227 69.058 68.868 -0.063 0.000 0.949 344 T HN 0.440 nan 8.240 nan 0.000 0.520 345 I N 3.357 123.841 120.570 -0.144 0.000 2.452 345 I HA 0.295 4.469 4.170 0.008 0.000 0.287 345 I C 1.133 177.193 176.117 -0.095 0.000 1.079 345 I CA 0.080 61.298 61.300 -0.137 0.000 1.387 345 I CB 0.040 37.966 38.000 -0.124 0.000 1.404 345 I HN 0.733 nan 8.210 nan 0.000 0.522 346 G N 5.811 114.551 108.800 -0.100 0.000 2.857 346 G HA2 0.615 4.579 3.960 0.008 0.000 0.217 346 G HA3 0.615 4.579 3.960 0.008 0.000 0.217 346 G C -0.104 174.721 174.900 -0.126 0.000 1.357 346 G CA -0.449 44.584 45.100 -0.112 0.000 1.033 346 G HN 0.516 nan 8.290 nan 0.000 0.571 347 V N -1.752 118.044 119.914 -0.197 0.000 3.003 347 V HA 0.327 4.451 4.120 0.008 0.000 0.305 347 V C -1.439 174.628 176.094 -0.045 0.000 1.078 347 V CA -1.058 61.138 62.300 -0.174 0.000 1.083 347 V CB 1.218 32.893 31.823 -0.248 0.000 1.039 347 V HN 0.445 nan 8.190 nan 0.000 0.481 348 P HA -0.205 nan 4.420 nan 0.000 0.216 348 P C 1.662 178.974 177.300 0.019 0.000 1.157 348 P CA 2.083 65.199 63.100 0.027 0.000 0.880 348 P CB 0.144 31.870 31.700 0.045 0.000 0.791 349 E N -0.164 120.042 120.200 0.010 0.000 2.118 349 E HA -0.243 4.112 4.350 0.008 0.000 0.195 349 E C 1.780 178.388 176.600 0.014 0.000 0.992 349 E CA 1.206 57.612 56.400 0.011 0.000 0.804 349 E CB -0.207 29.495 29.700 0.004 0.000 0.741 349 E HN 0.310 nan 8.360 nan 0.000 0.458 350 E N 0.019 120.218 120.200 -0.001 0.000 2.047 350 E HA -0.150 4.204 4.350 0.008 0.000 0.191 350 E C 2.032 178.664 176.600 0.054 0.000 0.987 350 E CA 0.957 57.362 56.400 0.009 0.000 0.799 350 E CB -0.014 29.666 29.700 -0.033 0.000 0.752 350 E HN 0.260 nan 8.360 nan 0.000 0.449 351 N N 1.235 119.962 118.700 0.044 0.000 2.120 351 N HA -0.148 4.597 4.740 0.008 0.000 0.188 351 N C 1.326 176.924 175.510 0.145 0.000 1.024 351 N CA 1.093 54.203 53.050 0.099 0.000 0.852 351 N CB -0.297 38.221 38.487 0.051 0.000 1.003 351 N HN 0.148 nan 8.380 nan 0.000 0.424 352 D N 1.008 121.456 120.400 0.080 0.000 2.123 352 D HA -0.079 4.566 4.640 0.008 0.000 0.196 352 D C 1.836 178.168 176.300 0.053 0.000 0.992 352 D CA 1.181 55.214 54.000 0.055 0.000 0.833 352 D CB -0.305 40.515 40.800 0.032 0.000 0.954 352 D HN 0.234 nan 8.370 nan 0.000 0.455 353 A N 0.381 123.242 122.820 0.068 0.000 1.902 353 A HA -0.166 4.159 4.320 0.008 0.000 0.217 353 A C 2.110 179.759 177.584 0.109 0.000 1.181 353 A CA 1.102 53.178 52.037 0.066 0.000 0.623 353 A CB -0.969 18.067 19.000 0.059 0.000 0.818 353 A HN 0.283 nan 8.150 nan 0.000 0.443 354 F N 0.383 120.347 119.950 0.023 0.000 2.102 354 F HA -0.152 4.379 4.527 0.007 0.000 0.298 354 F C 1.744 177.602 175.800 0.097 0.000 1.105 354 F CA 1.457 59.490 58.000 0.057 0.000 1.239 354 F CB -0.250 38.724 39.000 -0.043 0.000 0.991 354 F HN 0.121 nan 8.300 nan 0.000 0.474 355 L N 0.666 121.774 121.223 -0.192 0.000 2.093 355 L HA -0.174 4.170 4.340 0.008 0.000 0.208 355 L C 2.145 178.904 176.870 -0.184 0.000 1.085 355 L CA 1.607 56.277 54.840 -0.284 0.000 0.755 355 L CB -1.645 40.376 42.059 -0.063 0.000 0.904 355 L HN 0.141 nan 8.230 nan 0.000 0.435 356 D N -0.194 120.150 120.400 -0.094 0.000 2.104 356 D HA -0.161 4.484 4.640 0.008 0.000 0.194 356 D C 2.215 178.453 176.300 -0.102 0.000 0.994 356 D CA 1.573 55.530 54.000 -0.071 0.000 0.830 356 D CB 0.026 40.803 40.800 -0.037 0.000 0.959 356 D HN 0.288 nan 8.370 nan 0.000 0.452 357 A N 0.834 123.587 122.820 -0.111 0.000 1.898 357 A HA -0.006 4.319 4.320 0.008 0.000 0.216 357 A C 2.296 179.696 177.584 -0.306 0.000 1.181 357 A CA 2.129 54.058 52.037 -0.180 0.000 0.620 357 A CB -0.689 18.274 19.000 -0.062 0.000 0.819 357 A HN 0.233 nan 8.150 nan 0.000 0.442 358 A N -0.138 122.538 122.820 -0.241 0.000 1.933 358 A HA 0.181 4.506 4.320 0.008 0.000 0.218 358 A C 2.467 180.084 177.584 0.055 0.000 1.175 358 A CA 1.948 53.916 52.037 -0.115 0.000 0.628 358 A CB -0.908 17.858 19.000 -0.390 0.000 0.814 358 A HN 1.004 nan 8.150 nan 0.000 0.444 359 A N -0.078 122.723 122.820 -0.032 0.000 1.902 359 A HA -0.178 4.147 4.320 0.008 0.000 0.217 359 A C 1.934 179.494 177.584 -0.039 0.000 1.181 359 A CA 1.629 53.660 52.037 -0.010 0.000 0.623 359 A CB -0.517 18.463 19.000 -0.034 0.000 0.818 359 A HN 0.632 nan 8.150 nan 0.000 0.443 360 E N -0.475 119.675 120.200 -0.083 0.000 2.077 360 E HA -0.137 4.218 4.350 0.008 0.000 0.193 360 E C 1.862 178.403 176.600 -0.099 0.000 0.989 360 E CA 1.240 57.583 56.400 -0.095 0.000 0.800 360 E CB -0.262 29.365 29.700 -0.122 0.000 0.746 360 E HN 0.695 nan 8.360 nan 0.000 0.452 361 I N 0.845 121.333 120.570 -0.136 0.000 2.439 361 I HA -0.192 3.983 4.170 0.008 0.000 0.251 361 I C 2.459 178.602 176.117 0.044 0.000 1.139 361 I CA 0.502 61.733 61.300 -0.116 0.000 1.438 361 I CB 0.011 37.803 38.000 -0.347 0.000 1.085 361 I HN 0.106 nan 8.210 nan 0.000 0.427 362 I N 0.976 121.584 120.570 0.064 0.000 2.493 362 I HA -0.278 3.896 4.170 0.008 0.000 0.254 362 I C 2.211 178.287 176.117 -0.068 0.000 1.160 362 I CA 1.512 62.775 61.300 -0.062 0.000 1.445 362 I CB -0.100 37.688 38.000 -0.354 0.000 1.086 362 I HN 0.122 nan 8.210 nan 0.000 0.433 363 K N 0.264 120.633 120.400 -0.053 0.000 2.365 363 K HA -0.046 4.278 4.320 0.008 0.000 0.199 363 K C 1.741 178.322 176.600 -0.032 0.000 1.045 363 K CA 0.905 57.163 56.287 -0.048 0.000 0.962 363 K CB -0.015 32.456 32.500 -0.047 0.000 0.759 363 K HN 0.413 nan 8.250 nan 0.000 0.469 364 L N 0.558 121.769 121.223 -0.020 0.000 2.492 364 L HA 0.000 4.345 4.340 0.008 0.000 0.223 364 L C 0.335 177.213 176.870 0.013 0.000 1.132 364 L CA -0.150 54.684 54.840 -0.011 0.000 0.850 364 L CB -0.686 41.359 42.059 -0.023 0.000 0.966 364 L HN 0.271 nan 8.230 nan 0.000 0.454 365 N N 1.252 119.968 118.700 0.025 0.000 2.688 365 N HA -0.197 4.548 4.740 0.008 0.000 0.258 365 N C -0.420 175.136 175.510 0.077 0.000 1.016 365 N CA 0.473 53.545 53.050 0.036 0.000 0.747 365 N CB -1.112 37.378 38.487 0.004 0.000 0.895 365 N HN 0.265 nan 8.380 nan 0.000 0.543 366 L N 0.000 121.314 121.223 0.152 0.000 2.949 366 L HA 0.000 4.345 4.340 0.008 0.000 0.249 366 L CA 0.000 54.930 54.840 0.150 0.000 0.813 366 L CB 0.000 42.117 42.059 0.097 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502