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 4lip_1_D DATA FIRST_RESID 2 DATA SEQUENCE DNYAATRYPI ILVHGLTGTD KYAGVLEYWY GIQEDLQQRG ATVYVANLSG DATA SEQUENCE FQSDDGPNGR GEQLLAYVKT VLAATGATKV NLVGHSQGGL TSRYVAAVAP DATA SEQUENCE DLVASVTTIG TPHRGSEFAD FVQGVLAYDP TGLSSTVIAA FVNVFGILTS DATA SEQUENCE SSNNTNQDAL AALKTLTTAQ AATYNQNYPS AGLGAPGScQ TGAPTETVGG DATA SEQUENCE NTHLLYSWAG TAIQPTISVF GVTGATDTST IPLVDPANAL DPSTLALFGT DATA SEQUENCE GTVMVNRGSG QNDGVVSKcS ALYGQVLSTS YKWNHLDEIN QLLGVRGANA DATA SEQUENCE EDPVAVIRTH ANRLKLAGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.330 176.300 0.050 0.000 2.045 2 D CA 0.000 54.021 54.000 0.035 0.000 0.868 2 D CB 0.000 40.827 40.800 0.044 0.000 0.688 3 N N -1.155 117.585 118.700 0.067 0.000 2.291 3 N HA 0.078 4.820 4.740 0.003 0.000 0.244 3 N C 0.275 175.833 175.510 0.080 0.000 1.216 3 N CA -0.169 52.914 53.050 0.054 0.000 0.879 3 N CB 0.132 38.632 38.487 0.022 0.000 1.167 3 N HN 0.326 nan 8.380 nan 0.000 0.515 4 Y N 1.840 122.134 120.300 -0.010 0.000 2.193 4 Y HA -0.202 4.350 4.550 0.002 0.000 0.285 4 Y C 1.785 177.678 175.900 -0.011 0.000 1.166 4 Y CA 1.921 60.016 58.100 -0.008 0.000 1.181 4 Y CB 0.180 38.638 38.460 -0.004 0.000 0.976 4 Y HN 0.129 nan 8.280 nan 0.000 0.520 5 A N -0.448 122.391 122.820 0.032 0.000 2.423 5 A HA 0.609 4.931 4.320 0.003 0.000 0.246 5 A C 0.953 178.505 177.584 -0.053 0.000 1.278 5 A CA 0.198 52.202 52.037 -0.055 0.000 0.903 5 A CB -0.898 18.127 19.000 0.043 0.000 0.997 5 A HN 0.377 nan 8.150 nan 0.000 0.510 6 A N 1.782 124.575 122.820 -0.045 0.000 2.666 6 A HA 0.478 4.800 4.320 0.003 0.000 0.301 6 A C 0.915 178.461 177.584 -0.064 0.000 1.470 6 A CA 0.397 52.410 52.037 -0.041 0.000 1.159 6 A CB -1.177 17.807 19.000 -0.027 0.000 1.116 6 A HN 0.597 nan 8.150 nan 0.000 0.548 7 T N -0.600 113.919 114.554 -0.058 0.000 2.882 7 T HA 0.319 4.670 4.350 0.003 0.000 0.287 7 T C 1.211 175.856 174.700 -0.092 0.000 1.014 7 T CA -0.419 61.642 62.100 -0.065 0.000 1.049 7 T CB 1.233 70.083 68.868 -0.030 0.000 1.001 7 T HN 0.653 nan 8.240 nan 0.000 0.525 8 R N 0.299 120.699 120.500 -0.166 0.000 2.073 8 R HA -0.043 4.298 4.340 0.003 0.000 0.234 8 R C -0.255 175.811 176.300 -0.390 0.000 1.134 8 R CA 1.019 56.910 56.100 -0.348 0.000 0.952 8 R CB -0.203 29.756 30.300 -0.568 0.000 0.850 8 R HN 0.707 nan 8.270 nan 0.000 0.433 9 Y N 0.563 120.860 120.300 -0.004 0.000 2.361 9 Y HA 0.402 4.953 4.550 0.002 0.000 0.332 9 Y C -2.031 173.870 175.900 0.002 0.000 1.101 9 Y CA -3.539 54.558 58.100 -0.004 0.000 1.137 9 Y CB 0.861 39.319 38.460 -0.005 0.000 1.207 9 Y HN 0.084 nan 8.280 nan 0.000 0.463 10 P HA 0.080 nan 4.420 nan 0.000 0.267 10 P C -0.534 176.835 177.300 0.114 0.000 1.200 10 P CA 0.256 63.439 63.100 0.138 0.000 0.772 10 P CB 0.578 32.361 31.700 0.137 0.000 0.855 11 I N 3.591 124.219 120.570 0.098 0.000 2.331 11 I HA 0.286 4.458 4.170 0.003 0.000 0.292 11 I C 0.358 176.510 176.117 0.057 0.000 0.998 11 I CA -0.304 61.026 61.300 0.050 0.000 1.267 11 I CB 0.524 38.527 38.000 0.005 0.000 1.386 11 I HN 0.114 nan 8.210 nan 0.000 0.476 12 I N 7.372 127.959 120.570 0.029 0.000 2.355 12 I HA 0.306 4.477 4.170 0.003 0.000 0.288 12 I C -0.349 175.716 176.117 -0.087 0.000 0.999 12 I CA -0.555 60.774 61.300 0.048 0.000 1.163 12 I CB 1.247 39.305 38.000 0.097 0.000 1.316 12 I HN 0.330 nan 8.210 nan 0.000 0.454 13 L N 7.191 128.269 121.223 -0.242 0.000 2.290 13 L HA 0.409 4.751 4.340 0.003 0.000 0.284 13 L C -0.473 176.257 176.870 -0.234 0.000 1.078 13 L CA -0.629 53.836 54.840 -0.626 0.000 0.815 13 L CB 1.195 42.439 42.059 -1.358 0.000 1.162 13 L HN 0.297 nan 8.230 nan 0.000 0.435 14 V N 2.460 122.398 119.914 0.039 0.000 2.376 14 V HA 0.209 4.330 4.120 0.003 0.000 0.287 14 V C -0.101 176.154 176.094 0.269 0.000 1.015 14 V CA -0.913 61.443 62.300 0.093 0.000 0.834 14 V CB 0.962 32.776 31.823 -0.015 0.000 1.001 14 V HN 0.814 nan 8.190 nan 0.000 0.428 15 H N 2.662 121.771 119.070 0.066 0.000 2.671 15 H HA 0.737 5.295 4.556 0.003 0.000 0.372 15 H C 0.572 175.719 175.328 -0.301 0.000 1.227 15 H CA 0.329 56.081 56.048 -0.494 0.000 1.426 15 H CB 0.833 29.798 29.762 -1.328 0.000 1.480 15 H HN 0.634 nan 8.280 nan 0.000 0.611 16 G N 0.277 109.067 108.800 -0.017 0.000 2.940 16 G HA2 0.341 4.302 3.960 0.003 0.000 0.164 16 G HA3 0.341 4.302 3.960 0.003 0.000 0.164 16 G C -0.647 174.313 174.900 0.100 0.000 1.326 16 G CA -0.921 44.201 45.100 0.037 0.000 1.020 16 G HN 0.742 nan 8.290 nan 0.000 0.586 17 L N 1.005 122.259 121.223 0.052 0.000 2.559 17 L HA 0.212 4.554 4.340 0.003 0.000 0.282 17 L C 1.844 178.694 176.870 -0.032 0.000 1.232 17 L CA 2.323 57.142 54.840 -0.036 0.000 0.885 17 L CB 0.120 42.206 42.059 0.045 0.000 1.131 17 L HN 1.431 nan 8.230 nan 0.000 0.498 18 T N 0.061 114.348 114.554 -0.446 0.000 7.679 18 T HA -0.189 4.162 4.350 0.003 0.000 0.300 18 T C 0.746 175.420 174.700 -0.043 0.000 2.098 18 T CA 0.857 62.779 62.100 -0.297 0.000 3.313 18 T CB -2.528 66.553 68.868 0.355 0.000 1.898 18 T HN 1.378 nan 8.240 nan 0.000 1.144 19 G N -0.087 108.613 108.800 -0.167 0.000 2.653 19 G HA2 0.524 4.486 3.960 0.003 0.000 0.265 19 G HA3 0.524 4.486 3.960 0.003 0.000 0.265 19 G C -0.110 174.041 174.900 -1.249 0.000 1.237 19 G CA 0.511 45.216 45.100 -0.658 0.000 0.946 19 G HN 1.492 nan 8.290 nan 0.000 0.522 20 T N -2.457 111.119 114.554 -1.630 0.000 2.676 20 T HA 0.205 4.556 4.350 0.003 0.000 0.308 20 T C 0.450 174.728 174.700 -0.704 0.000 1.740 20 T CA 0.492 61.968 62.100 -1.041 0.000 0.982 20 T CB 0.951 69.434 68.868 -0.641 0.000 1.724 20 T HN 0.572 nan 8.240 nan 0.000 0.497 21 D N 1.070 121.287 120.400 -0.306 0.000 2.144 21 D HA 0.025 4.666 4.640 0.003 0.000 0.200 21 D C 0.239 176.498 176.300 -0.069 0.000 0.978 21 D CA 1.088 55.033 54.000 -0.091 0.000 0.833 21 D CB 0.179 40.953 40.800 -0.043 0.000 0.961 21 D HN 0.526 nan 8.370 nan 0.000 0.470 22 K N -0.355 119.956 120.400 -0.148 0.000 2.601 22 K HA 0.212 4.534 4.320 0.003 0.000 0.249 22 K C -1.464 175.069 176.600 -0.112 0.000 0.966 22 K CA -0.663 55.585 56.287 -0.064 0.000 0.827 22 K CB 1.735 34.235 32.500 -0.001 0.000 1.178 22 K HN -0.106 nan 8.250 nan 0.000 0.437 23 Y N 1.393 121.689 120.300 -0.007 0.000 2.650 23 Y HA 0.004 4.556 4.550 0.002 0.000 0.331 23 Y C 1.259 177.133 175.900 -0.043 0.000 1.165 23 Y CA 1.063 59.136 58.100 -0.044 0.000 1.473 23 Y CB 0.700 39.150 38.460 -0.017 0.000 1.224 23 Y HN 0.909 nan 8.280 nan 0.000 0.533 24 A N 2.980 125.837 122.820 0.062 0.000 2.826 24 A HA -0.175 4.146 4.320 0.003 0.000 0.274 24 A C 1.736 179.328 177.584 0.015 0.000 1.443 24 A CA 1.251 53.299 52.037 0.018 0.000 0.833 24 A CB -2.107 16.912 19.000 0.031 0.000 1.023 24 A HN 2.104 nan 8.150 nan 0.000 0.600 25 G N -3.735 105.067 108.800 0.002 0.000 2.166 25 G HA2 -0.127 3.835 3.960 0.003 0.000 0.260 25 G HA3 -0.127 3.835 3.960 0.003 0.000 0.260 25 G C 1.456 176.372 174.900 0.026 0.000 0.986 25 G CA 1.739 46.840 45.100 0.002 0.000 0.683 25 G HN 2.278 nan 8.290 nan 0.000 0.527 26 V N -3.926 116.021 119.914 0.056 0.000 3.137 26 V HA 0.653 4.775 4.120 0.003 0.000 0.236 26 V C 0.905 177.064 176.094 0.108 0.000 1.260 26 V CA 0.826 63.167 62.300 0.069 0.000 1.244 26 V CB 0.278 32.137 31.823 0.060 0.000 1.016 26 V HN 0.710 nan 8.190 nan 0.000 0.477 27 L N 2.625 123.944 121.223 0.160 0.000 2.262 27 L HA 0.536 4.878 4.340 0.003 0.000 0.288 27 L C 0.092 177.124 176.870 0.269 0.000 1.035 27 L CA -0.465 54.510 54.840 0.225 0.000 0.820 27 L CB 0.452 42.639 42.059 0.212 0.000 1.204 27 L HN 0.346 nan 8.230 nan 0.000 0.424 28 E N 3.611 123.951 120.200 0.235 0.000 2.465 28 E HA -0.131 4.221 4.350 0.003 0.000 0.260 28 E C -0.064 176.721 176.600 0.308 0.000 0.980 28 E CA 0.461 56.992 56.400 0.220 0.000 0.927 28 E CB 0.630 30.411 29.700 0.134 0.000 0.934 28 E HN 0.684 nan 8.360 nan 0.000 0.459 29 Y N 3.543 123.915 120.300 0.121 0.000 2.114 29 Y HA -0.173 4.378 4.550 0.002 0.000 0.284 29 Y C 0.350 176.222 175.900 -0.047 0.000 1.143 29 Y CA 1.288 59.413 58.100 0.041 0.000 1.135 29 Y CB 0.212 38.588 38.460 -0.140 0.000 0.980 29 Y HN 0.549 nan 8.280 nan 0.000 0.499 30 W N 0.960 122.431 121.300 0.286 0.000 1.864 30 W HA 0.152 4.813 4.660 0.002 0.000 0.425 30 W C -0.709 175.859 176.519 0.082 0.000 0.791 30 W CA -0.810 56.625 57.345 0.149 0.000 1.650 30 W CB -1.072 28.480 29.460 0.153 0.000 1.791 30 W HN -0.010 nan 8.180 nan 0.000 0.266 31 Y N 2.471 122.809 120.300 0.063 0.000 2.834 31 Y HA 0.160 4.711 4.550 0.002 0.000 0.355 31 Y C 1.540 177.468 175.900 0.046 0.000 1.287 31 Y CA 1.556 59.674 58.100 0.030 0.000 1.647 31 Y CB 0.141 38.569 38.460 -0.053 0.000 1.221 31 Y HN 0.703 nan 8.280 nan 0.000 0.519 32 G N 5.002 113.558 108.800 -0.406 0.000 2.196 32 G HA2 -0.339 3.623 3.960 0.003 0.000 0.268 32 G HA3 -0.339 3.623 3.960 0.003 0.000 0.268 32 G C 0.871 175.730 174.900 -0.068 0.000 0.975 32 G CA 0.525 45.453 45.100 -0.286 0.000 0.648 32 G HN 0.599 nan 8.290 nan 0.000 0.538 33 I N 0.494 121.084 120.570 0.034 0.000 2.193 33 I HA -0.087 4.084 4.170 0.003 0.000 0.240 33 I C 2.660 178.791 176.117 0.024 0.000 1.084 33 I CA 2.069 63.419 61.300 0.084 0.000 1.365 33 I CB -1.424 36.708 38.000 0.220 0.000 1.064 33 I HN 0.510 nan 8.210 nan 0.000 0.410 34 Q N 1.217 121.020 119.800 0.004 0.000 2.077 34 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 34 Q C 2.091 178.063 176.000 -0.047 0.000 0.989 34 Q CA 2.126 57.903 55.803 -0.044 0.000 0.853 34 Q CB 0.049 28.755 28.738 -0.054 0.000 0.907 34 Q HN 0.521 nan 8.270 nan 0.000 0.418 35 E N 0.215 120.385 120.200 -0.049 0.000 2.077 35 E HA -0.221 4.131 4.350 0.003 0.000 0.193 35 E C 1.715 178.296 176.600 -0.032 0.000 0.989 35 E CA 1.314 57.684 56.400 -0.050 0.000 0.800 35 E CB -0.119 29.541 29.700 -0.066 0.000 0.746 35 E HN 0.471 nan 8.360 nan 0.000 0.452 36 D N 0.725 121.113 120.400 -0.020 0.000 2.104 36 D HA -0.157 4.485 4.640 0.003 0.000 0.194 36 D C 1.983 178.294 176.300 0.017 0.000 0.994 36 D CA 1.020 55.021 54.000 0.002 0.000 0.830 36 D CB -0.008 40.803 40.800 0.018 0.000 0.959 36 D HN 0.042 nan 8.370 nan 0.000 0.452 37 L N -0.125 121.109 121.223 0.017 0.000 2.017 37 L HA -0.181 4.161 4.340 0.003 0.000 0.208 37 L C 2.709 179.583 176.870 0.006 0.000 1.073 37 L CA 1.202 56.056 54.840 0.023 0.000 0.745 37 L CB -0.540 41.523 42.059 0.005 0.000 0.894 37 L HN 0.183 nan 8.230 nan 0.000 0.432 38 Q N -0.488 119.300 119.800 -0.019 0.000 2.124 38 Q HA -0.290 4.052 4.340 0.003 0.000 0.202 38 Q C 2.203 178.195 176.000 -0.014 0.000 0.977 38 Q CA 1.580 57.365 55.803 -0.029 0.000 0.850 38 Q CB -0.142 28.564 28.738 -0.054 0.000 0.901 38 Q HN 0.497 nan 8.270 nan 0.000 0.429 39 Q N 0.352 120.147 119.800 -0.008 0.000 2.291 39 Q HA -0.124 4.217 4.340 0.003 0.000 0.205 39 Q C 0.827 176.836 176.000 0.014 0.000 0.970 39 Q CA 0.753 56.555 55.803 -0.003 0.000 0.876 39 Q CB 0.372 29.106 28.738 -0.007 0.000 0.935 39 Q HN 0.086 nan 8.270 nan 0.000 0.455 40 R N -0.814 119.706 120.500 0.034 0.000 2.515 40 R HA 0.192 4.534 4.340 0.003 0.000 0.294 40 R C 0.704 177.042 176.300 0.063 0.000 1.021 40 R CA 0.551 56.694 56.100 0.072 0.000 1.081 40 R CB 0.427 30.811 30.300 0.140 0.000 1.263 40 R HN 0.398 nan 8.270 nan 0.000 0.557 41 G N 0.236 109.053 108.800 0.027 0.000 2.141 41 G HA2 -0.292 3.670 3.960 0.003 0.000 0.242 41 G HA3 -0.292 3.670 3.960 0.003 0.000 0.242 41 G C 0.262 175.163 174.900 0.000 0.000 0.982 41 G CA 0.190 45.297 45.100 0.013 0.000 0.662 41 G HN 0.572 nan 8.290 nan 0.000 0.527 42 A N -0.213 122.606 122.820 -0.001 0.000 2.302 42 A HA 0.774 5.096 4.320 0.003 0.000 0.285 42 A C 0.522 178.095 177.584 -0.019 0.000 1.105 42 A CA 0.622 52.653 52.037 -0.010 0.000 0.816 42 A CB 0.744 19.739 19.000 -0.008 0.000 1.067 42 A HN 0.695 nan 8.150 nan 0.000 0.489 43 T N 1.964 116.517 114.554 -0.002 0.000 2.762 43 T HA 0.495 4.846 4.350 0.003 0.000 0.303 43 T C -0.482 174.229 174.700 0.018 0.000 0.977 43 T CA -0.106 62.000 62.100 0.010 0.000 0.961 43 T CB 0.171 69.088 68.868 0.081 0.000 0.944 43 T HN 0.426 nan 8.240 nan 0.000 0.481 44 V N 4.514 124.369 119.914 -0.098 0.000 2.540 44 V HA 0.536 4.658 4.120 0.003 0.000 0.302 44 V C -1.164 174.765 176.094 -0.274 0.000 1.035 44 V CA -1.029 61.213 62.300 -0.096 0.000 0.873 44 V CB 1.408 33.166 31.823 -0.109 0.000 0.992 44 V HN 0.748 nan 8.190 nan 0.000 0.428 45 Y N 2.165 122.458 120.300 -0.013 0.000 2.446 45 Y HA 0.678 5.230 4.550 0.002 0.000 0.345 45 Y C -0.117 175.814 175.900 0.051 0.000 0.984 45 Y CA -0.937 57.199 58.100 0.060 0.000 1.058 45 Y CB 2.401 40.916 38.460 0.093 0.000 1.220 45 Y HN 0.366 nan 8.280 nan 0.000 0.455 46 V N 3.452 123.471 119.914 0.175 0.000 2.334 46 V HA 0.611 4.732 4.120 0.003 0.000 0.281 46 V C 0.155 176.233 176.094 -0.027 0.000 1.016 46 V CA -1.124 61.201 62.300 0.042 0.000 0.832 46 V CB 0.839 32.673 31.823 0.018 0.000 0.999 46 V HN 0.926 nan 8.190 nan 0.000 0.439 47 A N 4.144 126.895 122.820 -0.115 0.000 2.483 47 A HA 0.300 4.621 4.320 0.003 0.000 0.238 47 A C 0.423 177.852 177.584 -0.259 0.000 1.070 47 A CA -0.001 51.751 52.037 -0.475 0.000 0.770 47 A CB 0.038 18.855 19.000 -0.305 0.000 1.008 47 A HN 0.928 nan 8.150 nan 0.000 0.497 48 N N 2.213 120.694 118.700 -0.366 0.000 2.664 48 N HA 0.497 5.238 4.740 0.003 0.000 0.257 48 N C -1.149 174.311 175.510 -0.084 0.000 1.108 48 N CA -0.346 52.626 53.050 -0.130 0.000 0.822 48 N CB 0.302 38.685 38.487 -0.173 0.000 1.199 48 N HN 0.608 nan 8.380 nan 0.000 0.529 49 L N 0.498 121.798 121.223 0.129 0.000 2.271 49 L HA 0.521 4.863 4.340 0.003 0.000 0.265 49 L C 0.725 177.629 176.870 0.057 0.000 1.013 49 L CA -1.123 53.706 54.840 -0.017 0.000 0.820 49 L CB 1.380 43.307 42.059 -0.219 0.000 1.352 49 L HN 0.259 nan 8.230 nan 0.000 0.443 50 S N 0.441 116.133 115.700 -0.013 0.000 2.546 50 S HA 0.032 4.504 4.470 0.003 0.000 0.290 50 S C 1.054 175.645 174.600 -0.015 0.000 1.290 50 S CA 0.196 58.391 58.200 -0.008 0.000 1.069 50 S CB 1.074 64.270 63.200 -0.006 0.000 0.846 50 S HN 0.866 nan 8.310 nan 0.000 0.495 51 G N 1.955 110.688 108.800 -0.111 0.000 2.464 51 G HA2 0.074 4.036 3.960 0.003 0.000 0.217 51 G HA3 0.074 4.036 3.960 0.003 0.000 0.217 51 G C -0.038 174.447 174.900 -0.691 0.000 1.138 51 G CA 0.318 45.190 45.100 -0.380 0.000 0.793 51 G HN 0.570 nan 8.290 nan 0.000 0.539 52 F N 0.240 120.230 119.950 0.066 0.000 2.577 52 F HA 0.646 5.175 4.527 0.002 0.000 0.344 52 F C -0.043 175.767 175.800 0.016 0.000 1.145 52 F CA -0.806 57.226 58.000 0.054 0.000 0.996 52 F CB 1.888 40.932 39.000 0.074 0.000 1.248 52 F HN -0.164 nan 8.300 nan 0.000 0.447 53 Q N 0.650 120.514 119.800 0.106 0.000 2.943 53 Q HA 0.283 4.624 4.340 0.003 0.000 0.305 53 Q C -0.819 175.169 176.000 -0.021 0.000 0.873 53 Q CA -0.605 55.221 55.803 0.039 0.000 0.773 53 Q CB 2.369 31.104 28.738 -0.006 0.000 1.501 53 Q HN 0.625 nan 8.270 nan 0.000 0.442 54 S N -0.562 115.112 115.700 -0.043 0.000 2.655 54 S HA 0.371 4.843 4.470 0.003 0.000 0.265 54 S C 0.261 174.766 174.600 -0.158 0.000 1.240 54 S CA -0.216 57.933 58.200 -0.086 0.000 0.986 54 S CB 0.708 63.881 63.200 -0.044 0.000 0.985 54 S HN 0.522 nan 8.310 nan 0.000 0.562 55 D N 0.650 120.913 120.400 -0.228 0.000 2.277 55 D HA 0.057 4.699 4.640 0.003 0.000 0.209 55 D C 0.282 176.315 176.300 -0.446 0.000 0.970 55 D CA 0.717 54.523 54.000 -0.324 0.000 0.874 55 D CB -0.162 40.423 40.800 -0.359 0.000 0.982 55 D HN 0.788 nan 8.370 nan 0.000 0.504 56 D N -0.160 120.119 120.400 -0.201 0.000 2.466 56 D HA 0.433 5.075 4.640 0.003 0.000 0.262 56 D C 0.796 177.063 176.300 -0.055 0.000 1.177 56 D CA -0.474 53.450 54.000 -0.126 0.000 1.035 56 D CB 1.056 42.056 40.800 0.334 0.000 1.105 56 D HN 0.146 nan 8.370 nan 0.000 0.551 57 G N -0.803 108.028 108.800 0.053 0.000 2.675 57 G HA2 -0.068 3.894 3.960 0.003 0.000 0.686 57 G HA3 -0.068 3.894 3.960 0.003 0.000 0.686 57 G C -2.015 172.897 174.900 0.020 0.000 1.215 57 G CA -0.374 44.755 45.100 0.048 0.000 0.777 57 G HN 0.466 nan 8.290 nan 0.000 0.638 58 P HA -0.064 nan 4.420 nan 0.000 0.218 58 P C 1.052 178.355 177.300 0.004 0.000 1.149 58 P CA 1.241 64.360 63.100 0.031 0.000 0.817 58 P CB 0.079 31.800 31.700 0.036 0.000 0.785 59 N N -0.499 118.198 118.700 -0.006 0.000 2.270 59 N HA 0.087 4.828 4.740 0.003 0.000 0.198 59 N C 1.192 176.677 175.510 -0.043 0.000 1.117 59 N CA 0.217 53.258 53.050 -0.015 0.000 0.845 59 N CB 0.087 38.572 38.487 -0.002 0.000 0.980 59 N HN 0.123 nan 8.380 nan 0.000 0.486 60 G N 0.241 108.994 108.800 -0.078 0.000 2.634 60 G HA2 0.080 4.041 3.960 0.003 0.000 0.255 60 G HA3 0.080 4.041 3.960 0.003 0.000 0.255 60 G C 0.904 175.697 174.900 -0.178 0.000 1.205 60 G CA -0.408 44.608 45.100 -0.139 0.000 0.884 60 G HN 0.106 nan 8.290 nan 0.000 0.549 61 R N 0.011 120.386 120.500 -0.207 0.000 2.148 61 R HA -0.034 4.307 4.340 0.003 0.000 0.227 61 R C 2.726 178.874 176.300 -0.253 0.000 1.103 61 R CA 1.122 57.098 56.100 -0.208 0.000 0.983 61 R CB -0.216 29.956 30.300 -0.212 0.000 0.874 61 R HN 0.587 nan 8.270 nan 0.000 0.451 62 G N 1.057 109.593 108.800 -0.440 0.000 2.421 62 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 62 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 62 G C 1.208 175.974 174.900 -0.224 0.000 1.171 62 G CA 0.415 45.179 45.100 -0.560 0.000 0.775 62 G HN 0.170 nan 8.290 nan 0.000 0.543 63 E N 0.606 120.675 120.200 -0.220 0.000 2.106 63 E HA -0.105 4.246 4.350 0.003 0.000 0.192 63 E C 2.677 179.278 176.600 0.001 0.000 0.984 63 E CA 0.806 57.207 56.400 0.002 0.000 0.806 63 E CB -0.269 29.435 29.700 0.006 0.000 0.750 63 E HN 0.600 nan 8.360 nan 0.000 0.458 64 Q N 0.082 119.853 119.800 -0.047 0.000 2.079 64 Q HA -0.128 4.213 4.340 0.003 0.000 0.200 64 Q C 2.246 178.252 176.000 0.011 0.000 0.974 64 Q CA 0.868 56.657 55.803 -0.025 0.000 0.840 64 Q CB -0.137 28.564 28.738 -0.063 0.000 0.898 64 Q HN 0.118 nan 8.270 nan 0.000 0.430 65 L N 0.510 121.727 121.223 -0.010 0.000 2.093 65 L HA -0.118 4.224 4.340 0.003 0.000 0.208 65 L C 2.002 178.926 176.870 0.090 0.000 1.085 65 L CA 1.204 56.069 54.840 0.042 0.000 0.755 65 L CB -0.534 41.523 42.059 -0.004 0.000 0.904 65 L HN 0.209 nan 8.230 nan 0.000 0.435 66 L N 0.038 121.310 121.223 0.081 0.000 2.012 66 L HA -0.113 4.229 4.340 0.003 0.000 0.210 66 L C 2.527 179.427 176.870 0.050 0.000 1.073 66 L CA 2.175 57.060 54.840 0.075 0.000 0.748 66 L CB -1.217 40.910 42.059 0.112 0.000 0.891 66 L HN 0.273 nan 8.230 nan 0.000 0.431 67 A N -1.434 121.422 122.820 0.060 0.000 1.908 67 A HA -0.310 4.012 4.320 0.003 0.000 0.218 67 A C 2.327 179.946 177.584 0.059 0.000 1.181 67 A CA 1.998 54.064 52.037 0.050 0.000 0.627 67 A CB -1.266 17.766 19.000 0.054 0.000 0.818 67 A HN 0.645 nan 8.150 nan 0.000 0.445 68 Y N 0.446 120.723 120.300 -0.038 0.000 2.200 68 Y HA -0.131 4.421 4.550 0.002 0.000 0.290 68 Y C 2.385 178.238 175.900 -0.079 0.000 1.137 68 Y CA 1.537 59.605 58.100 -0.052 0.000 1.163 68 Y CB -0.400 38.033 38.460 -0.046 0.000 0.988 68 Y HN 0.060 nan 8.280 nan 0.000 0.518 69 V N 0.717 120.560 119.914 -0.119 0.000 2.332 69 V HA -0.353 3.768 4.120 0.003 0.000 0.248 69 V C 2.268 178.224 176.094 -0.231 0.000 1.055 69 V CA 2.394 64.572 62.300 -0.203 0.000 1.038 69 V CB -0.552 31.223 31.823 -0.080 0.000 0.651 69 V HN 0.353 nan 8.190 nan 0.000 0.450 70 K N 0.182 120.494 120.400 -0.146 0.000 2.097 70 K HA -0.175 4.146 4.320 0.003 0.000 0.206 70 K C 2.248 178.745 176.600 -0.170 0.000 1.049 70 K CA 1.916 58.127 56.287 -0.125 0.000 0.933 70 K CB -0.502 31.959 32.500 -0.065 0.000 0.717 70 K HN 0.735 nan 8.250 nan 0.000 0.442 71 T N -1.241 113.185 114.554 -0.213 0.000 2.867 71 T HA -0.066 4.285 4.350 0.003 0.000 0.268 71 T C 2.043 176.529 174.700 -0.356 0.000 1.057 71 T CA 0.940 62.904 62.100 -0.227 0.000 1.136 71 T CB -0.406 68.360 68.868 -0.170 0.000 0.874 71 T HN -0.086 nan 8.240 nan 0.000 0.466 72 V N 1.556 121.130 119.914 -0.567 0.000 2.358 72 V HA 0.001 4.122 4.120 0.003 0.000 0.246 72 V C 2.778 178.604 176.094 -0.448 0.000 1.047 72 V CA 1.314 63.170 62.300 -0.741 0.000 1.035 72 V CB -0.706 30.551 31.823 -0.944 0.000 0.658 72 V HN 0.459 nan 8.190 nan 0.000 0.452 73 L N 0.073 121.117 121.223 -0.298 0.000 2.046 73 L HA -0.152 4.189 4.340 0.003 0.000 0.208 73 L C 2.739 179.531 176.870 -0.131 0.000 1.077 73 L CA 1.574 56.310 54.840 -0.173 0.000 0.747 73 L CB -0.811 41.172 42.059 -0.127 0.000 0.896 73 L HN 0.371 nan 8.230 nan 0.000 0.432 74 A N 0.088 122.826 122.820 -0.137 0.000 1.873 74 A HA -0.138 4.183 4.320 0.003 0.000 0.215 74 A C 2.522 180.056 177.584 -0.084 0.000 1.186 74 A CA 1.680 53.662 52.037 -0.092 0.000 0.616 74 A CB -0.665 18.284 19.000 -0.084 0.000 0.823 74 A HN 0.390 nan 8.150 nan 0.000 0.442 75 A N -0.523 122.225 122.820 -0.121 0.000 1.930 75 A HA -0.053 4.268 4.320 0.003 0.000 0.217 75 A C 2.335 179.897 177.584 -0.038 0.000 1.175 75 A CA 2.387 54.378 52.037 -0.076 0.000 0.627 75 A CB -1.008 17.936 19.000 -0.093 0.000 0.815 75 A HN 0.745 nan 8.150 nan 0.000 0.443 76 T N -5.241 109.272 114.554 -0.069 0.000 3.037 76 T HA 0.403 4.754 4.350 0.003 0.000 0.252 76 T C 1.499 176.195 174.700 -0.007 0.000 1.073 76 T CA 1.125 63.219 62.100 -0.011 0.000 1.091 76 T CB 0.186 69.047 68.868 -0.011 0.000 0.935 76 T HN 1.658 nan 8.240 nan 0.000 0.488 77 G N 1.487 110.273 108.800 -0.024 0.000 2.159 77 G HA2 -0.045 3.916 3.960 0.003 0.000 0.256 77 G HA3 -0.045 3.916 3.960 0.003 0.000 0.256 77 G C 0.328 175.232 174.900 0.006 0.000 0.977 77 G CA 0.014 45.108 45.100 -0.010 0.000 0.652 77 G HN 1.144 nan 8.290 nan 0.000 0.531 78 A N -0.315 122.512 122.820 0.011 0.000 2.313 78 A HA 0.761 5.083 4.320 0.003 0.000 0.261 78 A C 1.583 179.201 177.584 0.056 0.000 1.090 78 A CA 1.315 53.392 52.037 0.067 0.000 0.807 78 A CB 0.461 19.522 19.000 0.101 0.000 1.055 78 A HN 1.403 nan 8.150 nan 0.000 0.492 79 T N -2.130 112.496 114.554 0.119 0.000 2.990 79 T HA 0.317 4.669 4.350 0.003 0.000 0.249 79 T C 0.528 175.189 174.700 -0.066 0.000 1.039 79 T CA 0.438 62.562 62.100 0.041 0.000 1.036 79 T CB -0.087 68.826 68.868 0.074 0.000 0.994 79 T HN 0.619 nan 8.240 nan 0.000 0.489 80 K N 0.645 120.959 120.400 -0.143 0.000 2.495 80 K HA 0.705 5.027 4.320 0.003 0.000 0.268 80 K C -1.462 174.985 176.600 -0.255 0.000 1.008 80 K CA -1.070 54.978 56.287 -0.399 0.000 0.882 80 K CB 3.058 34.980 32.500 -0.962 0.000 1.443 80 K HN 0.105 nan 8.250 nan 0.000 0.447 81 V N -1.728 118.054 119.914 -0.220 0.000 3.102 81 V HA 0.584 4.706 4.120 0.003 0.000 0.312 81 V C -1.159 174.900 176.094 -0.059 0.000 1.135 81 V CA -1.019 61.239 62.300 -0.070 0.000 1.022 81 V CB 2.024 33.805 31.823 -0.070 0.000 1.056 81 V HN 0.639 nan 8.190 nan 0.000 0.436 82 N N 2.426 121.143 118.700 0.029 0.000 2.444 82 N HA 0.560 5.301 4.740 0.003 0.000 0.262 82 N C -0.979 174.551 175.510 0.032 0.000 0.974 82 N CA -0.176 52.902 53.050 0.047 0.000 0.933 82 N CB 1.790 40.328 38.487 0.085 0.000 1.137 82 N HN 0.689 nan 8.380 nan 0.000 0.498 83 L N 2.022 123.262 121.223 0.028 0.000 2.276 83 L HA 0.461 4.802 4.340 0.003 0.000 0.286 83 L C -0.168 176.735 176.870 0.055 0.000 1.061 83 L CA -0.760 54.096 54.840 0.025 0.000 0.807 83 L CB 1.213 43.280 42.059 0.013 0.000 1.177 83 L HN 0.054 nan 8.230 nan 0.000 0.429 84 V N 2.606 122.528 119.914 0.013 0.000 2.376 84 V HA 0.605 4.727 4.120 0.003 0.000 0.287 84 V C 0.374 176.506 176.094 0.062 0.000 1.015 84 V CA -0.474 61.839 62.300 0.022 0.000 0.834 84 V CB 1.495 33.297 31.823 -0.036 0.000 1.001 84 V HN 0.866 nan 8.190 nan 0.000 0.428 85 G N 2.151 111.032 108.800 0.135 0.000 2.452 85 G HA2 0.522 4.483 3.960 0.003 0.000 0.324 85 G HA3 0.522 4.483 3.960 0.003 0.000 0.324 85 G C -1.142 173.933 174.900 0.292 0.000 1.214 85 G CA -0.446 44.791 45.100 0.229 0.000 0.947 85 G HN 0.747 nan 8.290 nan 0.000 0.478 86 H N 2.163 121.401 119.070 0.280 0.000 2.467 86 H HA 0.480 5.037 4.556 0.002 0.000 0.326 86 H C 0.843 176.168 175.328 -0.003 0.000 1.094 86 H CA 0.423 56.495 56.048 0.040 0.000 1.253 86 H CB 1.510 31.135 29.762 -0.228 0.000 1.439 86 H HN 0.733 nan 8.280 nan 0.000 0.479 87 S N 2.617 117.965 115.700 -0.587 0.000 4.114 87 S HA -0.383 4.089 4.470 0.003 0.000 0.618 87 S C 1.716 176.179 174.600 -0.228 0.000 1.937 87 S CA 1.777 59.734 58.200 -0.406 0.000 4.228 87 S CB -1.267 61.653 63.200 -0.467 0.000 0.216 87 S HN 0.931 nan 8.310 nan 0.000 0.528 88 Q N 0.935 120.636 119.800 -0.165 0.000 2.297 88 Q HA -0.061 4.280 4.340 0.003 0.000 0.208 88 Q C 2.118 178.012 176.000 -0.177 0.000 0.981 88 Q CA 1.662 57.361 55.803 -0.172 0.000 0.876 88 Q CB -0.997 27.658 28.738 -0.139 0.000 0.921 88 Q HN 0.773 nan 8.270 nan 0.000 0.446 89 G N -0.255 108.461 108.800 -0.139 0.000 2.450 89 G HA2 -0.242 3.719 3.960 0.003 0.000 0.220 89 G HA3 -0.242 3.719 3.960 0.003 0.000 0.220 89 G C 1.209 176.059 174.900 -0.083 0.000 1.130 89 G CA 0.718 45.752 45.100 -0.109 0.000 0.760 89 G HN 0.517 nan 8.290 nan 0.000 0.557 90 G N 0.679 109.410 108.800 -0.114 0.000 2.422 90 G HA2 -0.068 3.894 3.960 0.003 0.000 0.218 90 G HA3 -0.068 3.894 3.960 0.003 0.000 0.218 90 G C 1.744 176.556 174.900 -0.147 0.000 1.140 90 G CA 0.560 45.578 45.100 -0.137 0.000 0.775 90 G HN 0.439 nan 8.290 nan 0.000 0.545 91 L N 0.544 121.660 121.223 -0.179 0.000 2.109 91 L HA -0.028 4.314 4.340 0.003 0.000 0.207 91 L C 3.093 179.966 176.870 0.005 0.000 1.086 91 L CA 1.361 56.148 54.840 -0.089 0.000 0.760 91 L CB -0.744 41.149 42.059 -0.277 0.000 0.910 91 L HN 0.138 nan 8.230 nan 0.000 0.437 92 T N -1.101 113.405 114.554 -0.080 0.000 2.777 92 T HA -0.134 4.217 4.350 0.003 0.000 0.266 92 T C 2.170 176.886 174.700 0.027 0.000 1.040 92 T CA 1.536 63.598 62.100 -0.063 0.000 1.141 92 T CB -0.118 68.665 68.868 -0.142 0.000 0.868 92 T HN 0.214 nan 8.240 nan 0.000 0.444 93 S N 1.033 116.737 115.700 0.006 0.000 2.382 93 S HA -0.043 4.428 4.470 0.003 0.000 0.228 93 S C 2.178 176.817 174.600 0.064 0.000 1.027 93 S CA 0.851 59.068 58.200 0.028 0.000 0.991 93 S CB -0.190 63.020 63.200 0.016 0.000 0.823 93 S HN 0.418 nan 8.310 nan 0.000 0.469 94 R N -0.476 120.073 120.500 0.082 0.000 2.096 94 R HA -0.097 4.245 4.340 0.003 0.000 0.235 94 R C 2.200 178.573 176.300 0.122 0.000 1.127 94 R CA 1.460 57.636 56.100 0.126 0.000 0.968 94 R CB -0.409 29.986 30.300 0.159 0.000 0.861 94 R HN 0.507 nan 8.270 nan 0.000 0.440 95 Y N 0.980 121.266 120.300 -0.023 0.000 2.145 95 Y HA -0.251 4.301 4.550 0.002 0.000 0.286 95 Y C 2.082 177.945 175.900 -0.062 0.000 1.145 95 Y CA 1.504 59.508 58.100 -0.160 0.000 1.148 95 Y CB -0.210 38.129 38.460 -0.201 0.000 0.981 95 Y HN -0.232 nan 8.280 nan 0.000 0.507 96 V N 0.404 120.415 119.914 0.160 0.000 2.343 96 V HA -0.319 3.802 4.120 0.003 0.000 0.247 96 V C 2.639 178.734 176.094 0.002 0.000 1.051 96 V CA 1.785 64.130 62.300 0.076 0.000 1.036 96 V CB -1.537 30.335 31.823 0.082 0.000 0.654 96 V HN 0.575 nan 8.190 nan 0.000 0.451 97 A N -0.257 122.571 122.820 0.014 0.000 2.019 97 A HA -0.029 4.293 4.320 0.003 0.000 0.219 97 A C 2.349 180.026 177.584 0.154 0.000 1.164 97 A CA 1.924 53.983 52.037 0.038 0.000 0.644 97 A CB -0.514 18.505 19.000 0.032 0.000 0.805 97 A HN 0.558 nan 8.150 nan 0.000 0.449 98 A N -0.288 122.569 122.820 0.062 0.000 1.898 98 A HA 0.119 4.440 4.320 0.003 0.000 0.214 98 A C 2.212 179.782 177.584 -0.024 0.000 1.183 98 A CA 1.690 53.754 52.037 0.045 0.000 0.622 98 A CB -0.898 18.151 19.000 0.082 0.000 0.824 98 A HN 1.098 nan 8.150 nan 0.000 0.444 99 V N -4.435 115.398 119.914 -0.135 0.000 3.052 99 V HA 0.561 4.683 4.120 0.003 0.000 0.254 99 V C 1.079 177.139 176.094 -0.057 0.000 1.100 99 V CA 1.028 63.244 62.300 -0.141 0.000 1.112 99 V CB -0.199 31.441 31.823 -0.306 0.000 0.738 99 V HN 0.779 nan 8.190 nan 0.000 0.469 100 A N 1.056 123.862 122.820 -0.024 0.000 3.355 100 A HA 0.636 4.958 4.320 0.003 0.000 0.290 100 A C -1.224 176.386 177.584 0.043 0.000 0.973 100 A CA -0.638 51.400 52.037 0.002 0.000 0.933 100 A CB 0.265 19.261 19.000 -0.006 0.000 1.138 100 A HN 0.356 nan 8.150 nan 0.000 0.490 101 P HA -0.202 nan 4.420 nan 0.000 0.218 101 P C 0.748 178.173 177.300 0.208 0.000 1.148 101 P CA 1.566 64.809 63.100 0.238 0.000 0.822 101 P CB 0.078 31.827 31.700 0.082 0.000 0.784 102 D N 0.163 120.603 120.400 0.065 0.000 2.310 102 D HA -0.113 4.528 4.640 0.003 0.000 0.212 102 D C 1.728 178.014 176.300 -0.023 0.000 0.965 102 D CA 0.756 54.768 54.000 0.019 0.000 0.879 102 D CB -0.764 40.035 40.800 -0.002 0.000 0.921 102 D HN 0.282 nan 8.370 nan 0.000 0.510 103 L N 0.424 121.627 121.223 -0.033 0.000 2.607 103 L HA 0.205 4.546 4.340 0.003 0.000 0.228 103 L C 0.191 176.970 176.870 -0.151 0.000 1.123 103 L CA -0.138 54.648 54.840 -0.090 0.000 0.890 103 L CB 0.729 42.747 42.059 -0.069 0.000 1.103 103 L HN -0.169 nan 8.230 nan 0.000 0.468 104 V N -0.377 119.440 119.914 -0.161 0.000 2.604 104 V HA 0.489 4.611 4.120 0.003 0.000 0.305 104 V C 0.692 176.610 176.094 -0.293 0.000 1.043 104 V CA -0.147 61.979 62.300 -0.291 0.000 0.888 104 V CB 1.716 33.260 31.823 -0.466 0.000 0.995 104 V HN 0.098 nan 8.190 nan 0.000 0.429 105 A N 3.295 125.954 122.820 -0.268 0.000 2.085 105 A HA 0.567 4.888 4.320 0.003 0.000 0.208 105 A C 0.805 178.393 177.584 0.006 0.000 1.191 105 A CA 0.802 52.757 52.037 -0.137 0.000 0.799 105 A CB 0.244 19.117 19.000 -0.212 0.000 0.877 105 A HN 1.133 nan 8.150 nan 0.000 0.473 106 S N -1.910 113.778 115.700 -0.020 0.000 2.565 106 S HA 0.620 5.091 4.470 0.003 0.000 0.269 106 S C -1.455 173.206 174.600 0.102 0.000 1.153 106 S CA -0.534 57.731 58.200 0.109 0.000 0.835 106 S CB 1.528 64.880 63.200 0.255 0.000 1.122 106 S HN 0.512 nan 8.310 nan 0.000 0.462 107 V N 1.590 121.637 119.914 0.223 0.000 2.569 107 V HA 0.668 4.790 4.120 0.003 0.000 0.301 107 V C -0.667 175.676 176.094 0.414 0.000 1.044 107 V CA -0.334 62.122 62.300 0.259 0.000 0.874 107 V CB 1.797 33.800 31.823 0.300 0.000 1.002 107 V HN 1.051 nan 8.190 nan 0.000 0.424 108 T N 3.026 117.769 114.554 0.315 0.000 2.812 108 T HA 0.608 4.960 4.350 0.003 0.000 0.282 108 T C -0.047 174.701 174.700 0.080 0.000 0.990 108 T CA -0.480 61.786 62.100 0.276 0.000 0.960 108 T CB 1.573 70.582 68.868 0.234 0.000 0.948 108 T HN 0.876 nan 8.240 nan 0.000 0.438 109 T N 1.143 115.727 114.554 0.049 0.000 2.807 109 T HA 0.753 5.104 4.350 0.003 0.000 0.279 109 T C -0.429 174.142 174.700 -0.214 0.000 0.993 109 T CA -0.811 61.269 62.100 -0.034 0.000 0.970 109 T CB 0.408 69.310 68.868 0.057 0.000 0.950 109 T HN 0.471 nan 8.240 nan 0.000 0.441 110 I N 2.788 123.225 120.570 -0.223 0.000 2.382 110 I HA 0.517 4.688 4.170 0.003 0.000 0.285 110 I C 1.157 177.270 176.117 -0.007 0.000 1.007 110 I CA -0.753 60.373 61.300 -0.290 0.000 1.142 110 I CB 1.229 39.112 38.000 -0.195 0.000 1.289 110 I HN 1.114 nan 8.210 nan 0.000 0.453 111 G N 3.751 112.601 108.800 0.083 0.000 2.323 111 G HA2 -0.231 3.731 3.960 0.003 0.000 0.292 111 G HA3 -0.231 3.731 3.960 0.003 0.000 0.292 111 G C 0.163 175.079 174.900 0.027 0.000 1.040 111 G CA 0.126 45.312 45.100 0.143 0.000 0.942 111 G HN 0.558 nan 8.290 nan 0.000 0.506 112 T N 2.086 116.613 114.554 -0.044 0.000 2.806 112 T HA 0.503 4.855 4.350 0.003 0.000 0.290 112 T C -1.741 172.829 174.700 -0.217 0.000 0.966 112 T CA -0.849 61.119 62.100 -0.221 0.000 1.060 112 T CB 2.058 70.652 68.868 -0.456 0.000 0.927 112 T HN 0.153 nan 8.240 nan 0.000 0.485 113 P HA 0.177 nan 4.420 nan 0.000 0.231 113 P C 0.730 177.968 177.300 -0.103 0.000 1.811 113 P CA -0.315 62.733 63.100 -0.086 0.000 1.051 113 P CB -0.015 31.652 31.700 -0.054 0.000 1.951 114 H N 1.850 120.943 119.070 0.039 0.000 2.457 114 H HA -0.029 4.529 4.556 0.003 0.000 0.297 114 H C 1.105 176.492 175.328 0.098 0.000 1.092 114 H CA 1.217 57.307 56.048 0.070 0.000 1.309 114 H CB 0.302 30.117 29.762 0.089 0.000 1.382 114 H HN 0.274 nan 8.280 nan 0.000 0.535 115 R N 0.346 120.958 120.500 0.186 0.000 2.468 115 R HA 0.246 4.588 4.340 0.003 0.000 0.280 115 R C 0.800 177.157 176.300 0.095 0.000 0.963 115 R CA 0.397 56.581 56.100 0.141 0.000 1.083 115 R CB 0.488 30.866 30.300 0.130 0.000 1.200 115 R HN 0.383 nan 8.270 nan 0.000 0.541 116 G N 0.565 109.404 108.800 0.066 0.000 2.728 116 G HA2 -0.236 3.726 3.960 0.003 0.000 0.294 116 G HA3 -0.236 3.726 3.960 0.003 0.000 0.294 116 G C -0.919 174.008 174.900 0.046 0.000 1.342 116 G CA -0.199 44.926 45.100 0.041 0.000 0.866 116 G HN 0.217 nan 8.290 nan 0.000 0.534 117 S N -1.061 114.669 115.700 0.049 0.000 2.532 117 S HA 0.621 5.092 4.470 0.003 0.000 0.299 117 S C 0.845 175.501 174.600 0.094 0.000 1.105 117 S CA 0.345 58.588 58.200 0.072 0.000 1.018 117 S CB 1.815 65.060 63.200 0.075 0.000 1.021 117 S HN 0.659 nan 8.310 nan 0.000 0.483 118 E N 2.597 122.860 120.200 0.105 0.000 2.204 118 E HA 0.011 4.363 4.350 0.003 0.000 0.194 118 E C 0.927 177.615 176.600 0.147 0.000 0.989 118 E CA 0.971 57.433 56.400 0.104 0.000 0.824 118 E CB -0.115 29.637 29.700 0.086 0.000 0.756 118 E HN 0.745 nan 8.360 nan 0.000 0.477 119 F N 0.592 120.577 119.950 0.059 0.000 2.206 119 F HA -0.012 4.517 4.527 0.002 0.000 0.298 119 F C 2.087 177.980 175.800 0.155 0.000 1.090 119 F CA 1.047 59.120 58.000 0.121 0.000 1.323 119 F CB -0.283 38.749 39.000 0.055 0.000 1.028 119 F HN 0.026 nan 8.300 nan 0.000 0.492 120 A N -0.149 122.735 122.820 0.107 0.000 1.898 120 A HA -0.178 4.143 4.320 0.003 0.000 0.216 120 A C 1.977 179.545 177.584 -0.027 0.000 1.181 120 A CA 1.934 53.986 52.037 0.025 0.000 0.620 120 A CB -0.930 18.101 19.000 0.052 0.000 0.819 120 A HN 0.352 nan 8.150 nan 0.000 0.442 121 D N -0.936 119.474 120.400 0.016 0.000 2.123 121 D HA -0.157 4.484 4.640 0.003 0.000 0.196 121 D C 1.578 177.881 176.300 0.005 0.000 0.992 121 D CA 1.431 55.443 54.000 0.019 0.000 0.833 121 D CB -0.458 40.373 40.800 0.051 0.000 0.954 121 D HN 0.474 nan 8.370 nan 0.000 0.455 122 F N 1.496 121.334 119.950 -0.186 0.000 2.075 122 F HA -0.202 4.327 4.527 0.003 0.000 0.297 122 F C 2.173 177.806 175.800 -0.278 0.000 1.113 122 F CA 1.069 58.914 58.000 -0.257 0.000 1.218 122 F CB -0.626 38.130 39.000 -0.407 0.000 0.984 122 F HN -0.192 nan 8.300 nan 0.000 0.472 123 V N 1.058 120.589 119.914 -0.637 0.000 2.392 123 V HA -0.347 3.775 4.120 0.003 0.000 0.249 123 V C 2.516 178.396 176.094 -0.357 0.000 1.059 123 V CA 2.290 64.217 62.300 -0.622 0.000 1.051 123 V CB -1.012 30.575 31.823 -0.394 0.000 0.658 123 V HN 0.569 nan 8.190 nan 0.000 0.455 124 Q N 0.259 119.931 119.800 -0.214 0.000 2.084 124 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 124 Q C 2.246 178.182 176.000 -0.105 0.000 0.978 124 Q CA 2.040 57.771 55.803 -0.121 0.000 0.844 124 Q CB -0.483 28.216 28.738 -0.064 0.000 0.898 124 Q HN 0.615 nan 8.270 nan 0.000 0.426 125 G N 0.130 108.868 108.800 -0.103 0.000 2.422 125 G HA2 -0.192 3.769 3.960 0.003 0.000 0.218 125 G HA3 -0.192 3.769 3.960 0.003 0.000 0.218 125 G C 1.425 176.344 174.900 0.033 0.000 1.146 125 G CA 0.893 45.989 45.100 -0.007 0.000 0.769 125 G HN 0.291 nan 8.290 nan 0.000 0.547 126 V N 0.934 120.730 119.914 -0.198 0.000 2.343 126 V HA -0.137 3.985 4.120 0.003 0.000 0.247 126 V C 2.892 178.951 176.094 -0.059 0.000 1.051 126 V CA 1.393 63.566 62.300 -0.212 0.000 1.036 126 V CB -0.429 31.088 31.823 -0.509 0.000 0.654 126 V HN 0.344 nan 8.190 nan 0.000 0.451 127 L N 0.137 121.300 121.223 -0.100 0.000 2.131 127 L HA -0.162 4.179 4.340 0.003 0.000 0.210 127 L C 2.609 179.465 176.870 -0.023 0.000 1.092 127 L CA 1.459 56.260 54.840 -0.064 0.000 0.759 127 L CB -0.670 41.340 42.059 -0.081 0.000 0.903 127 L HN 0.380 nan 8.230 nan 0.000 0.435 128 A N -1.296 121.515 122.820 -0.014 0.000 2.121 128 A HA -0.193 4.128 4.320 0.003 0.000 0.218 128 A C 1.763 179.266 177.584 -0.136 0.000 1.154 128 A CA 1.011 53.005 52.037 -0.072 0.000 0.679 128 A CB -0.624 18.313 19.000 -0.105 0.000 0.795 128 A HN 0.420 nan 8.150 nan 0.000 0.458 129 Y N -0.084 120.173 120.300 -0.071 0.000 2.546 129 Y HA 0.044 4.595 4.550 0.002 0.000 0.287 129 Y C 0.638 176.507 175.900 -0.051 0.000 1.158 129 Y CA 0.049 58.115 58.100 -0.057 0.000 1.307 129 Y CB 0.177 38.601 38.460 -0.060 0.000 1.036 129 Y HN 0.244 nan 8.280 nan 0.000 0.532 130 D N 0.520 120.944 120.400 0.040 0.000 2.336 130 D HA 0.089 4.731 4.640 0.003 0.000 0.249 130 D C -1.935 174.352 176.300 -0.021 0.000 1.213 130 D CA -2.208 51.797 54.000 0.008 0.000 0.870 130 D CB 1.454 42.248 40.800 -0.009 0.000 1.076 130 D HN 0.055 nan 8.370 nan 0.000 0.483 131 P HA -0.095 nan 4.420 nan 0.000 0.220 131 P C 1.156 178.438 177.300 -0.029 0.000 1.148 131 P CA 1.213 64.294 63.100 -0.033 0.000 0.803 131 P CB 0.197 31.885 31.700 -0.021 0.000 0.782 132 T N -5.778 108.763 114.554 -0.022 0.000 3.051 132 T HA 0.252 4.604 4.350 0.003 0.000 0.255 132 T C 1.734 176.421 174.700 -0.022 0.000 1.085 132 T CA 0.709 62.797 62.100 -0.020 0.000 1.109 132 T CB -0.858 68.000 68.868 -0.016 0.000 0.921 132 T HN 0.199 nan 8.240 nan 0.000 0.488 133 G N 1.390 110.175 108.800 -0.026 0.000 2.189 133 G HA2 -0.285 3.677 3.960 0.003 0.000 0.267 133 G HA3 -0.285 3.677 3.960 0.003 0.000 0.267 133 G C 0.796 175.682 174.900 -0.024 0.000 0.975 133 G CA 0.537 45.621 45.100 -0.027 0.000 0.644 133 G HN 0.561 nan 8.290 nan 0.000 0.537 134 L N 1.390 122.600 121.223 -0.021 0.000 2.201 134 L HA -0.049 4.292 4.340 0.003 0.000 0.212 134 L C 3.079 179.936 176.870 -0.022 0.000 1.105 134 L CA 1.927 56.757 54.840 -0.018 0.000 0.775 134 L CB -0.447 41.603 42.059 -0.015 0.000 0.913 134 L HN 0.543 nan 8.230 nan 0.000 0.440 135 S N -1.741 113.942 115.700 -0.028 0.000 2.402 135 S HA -0.140 4.332 4.470 0.003 0.000 0.229 135 S C 2.118 176.695 174.600 -0.038 0.000 1.021 135 S CA 1.147 59.325 58.200 -0.037 0.000 0.974 135 S CB -0.282 62.891 63.200 -0.045 0.000 0.800 135 S HN 0.282 nan 8.310 nan 0.000 0.484 136 S N 1.831 117.509 115.700 -0.036 0.000 2.359 136 S HA -0.101 4.370 4.470 0.003 0.000 0.224 136 S C 2.083 176.667 174.600 -0.027 0.000 1.035 136 S CA 1.882 60.061 58.200 -0.036 0.000 1.018 136 S CB -0.937 62.244 63.200 -0.033 0.000 0.876 136 S HN 0.763 nan 8.310 nan 0.000 0.448 137 T N 1.761 116.304 114.554 -0.020 0.000 2.737 137 T HA -0.034 4.317 4.350 0.003 0.000 0.265 137 T C 1.958 176.656 174.700 -0.003 0.000 1.038 137 T CA 1.268 63.361 62.100 -0.011 0.000 1.144 137 T CB -0.447 68.416 68.868 -0.009 0.000 0.866 137 T HN 0.187 nan 8.240 nan 0.000 0.434 138 V N 1.394 121.306 119.914 -0.004 0.000 2.295 138 V HA -0.110 4.012 4.120 0.003 0.000 0.246 138 V C 2.399 178.509 176.094 0.026 0.000 1.049 138 V CA 1.510 63.816 62.300 0.010 0.000 1.024 138 V CB -0.602 31.218 31.823 -0.004 0.000 0.648 138 V HN 0.459 nan 8.190 nan 0.000 0.447 139 I N 0.417 120.982 120.570 -0.008 0.000 2.315 139 I HA -0.163 4.009 4.170 0.003 0.000 0.248 139 I C 2.636 178.762 176.117 0.015 0.000 1.117 139 I CA 1.280 62.574 61.300 -0.011 0.000 1.404 139 I CB -0.588 37.371 38.000 -0.068 0.000 1.071 139 I HN 0.257 nan 8.210 nan 0.000 0.419 140 A N 0.898 123.708 122.820 -0.015 0.000 1.902 140 A HA -0.155 4.167 4.320 0.003 0.000 0.217 140 A C 2.558 180.126 177.584 -0.028 0.000 1.181 140 A CA 1.842 53.854 52.037 -0.042 0.000 0.623 140 A CB -0.804 18.174 19.000 -0.037 0.000 0.818 140 A HN 0.416 nan 8.150 nan 0.000 0.443 141 A N -1.215 121.612 122.820 0.012 0.000 1.902 141 A HA -0.052 4.270 4.320 0.003 0.000 0.217 141 A C 2.061 179.669 177.584 0.040 0.000 1.181 141 A CA 1.584 53.633 52.037 0.019 0.000 0.623 141 A CB -0.723 18.295 19.000 0.031 0.000 0.818 141 A HN 0.661 nan 8.150 nan 0.000 0.443 142 F N 0.695 120.614 119.950 -0.051 0.000 2.102 142 F HA -0.165 4.363 4.527 0.002 0.000 0.298 142 F C 2.241 178.022 175.800 -0.033 0.000 1.105 142 F CA 2.096 60.077 58.000 -0.032 0.000 1.239 142 F CB -0.198 38.775 39.000 -0.045 0.000 0.991 142 F HN 0.034 nan 8.300 nan 0.000 0.474 143 V N 0.606 120.579 119.914 0.098 0.000 2.358 143 V HA -0.318 3.803 4.120 0.003 0.000 0.246 143 V C 1.889 177.823 176.094 -0.267 0.000 1.047 143 V CA 2.368 64.589 62.300 -0.132 0.000 1.035 143 V CB -1.017 30.612 31.823 -0.323 0.000 0.658 143 V HN 0.385 nan 8.190 nan 0.000 0.452 144 N N -0.059 118.520 118.700 -0.200 0.000 2.120 144 N HA -0.145 4.597 4.740 0.003 0.000 0.188 144 N C 1.753 177.241 175.510 -0.037 0.000 1.024 144 N CA 1.284 54.268 53.050 -0.110 0.000 0.852 144 N CB -0.180 38.272 38.487 -0.058 0.000 1.003 144 N HN 0.288 nan 8.380 nan 0.000 0.424 145 V N 0.922 120.791 119.914 -0.074 0.000 2.343 145 V HA -0.224 3.897 4.120 0.003 0.000 0.247 145 V C 1.822 177.866 176.094 -0.083 0.000 1.051 145 V CA 1.456 63.699 62.300 -0.093 0.000 1.036 145 V CB -0.678 31.056 31.823 -0.147 0.000 0.654 145 V HN 0.310 nan 8.190 nan 0.000 0.451 146 F N 2.101 121.906 119.950 -0.242 0.000 2.126 146 F HA -0.108 4.420 4.527 0.002 0.000 0.299 146 F C 2.139 177.981 175.800 0.070 0.000 1.096 146 F CA 1.844 59.761 58.000 -0.137 0.000 1.255 146 F CB -0.849 38.076 39.000 -0.125 0.000 0.997 146 F HN 0.131 nan 8.300 nan 0.000 0.479 147 G N 0.870 109.763 108.800 0.155 0.000 2.421 147 G HA2 -0.225 3.737 3.960 0.003 0.000 0.216 147 G HA3 -0.225 3.737 3.960 0.003 0.000 0.216 147 G C 1.781 176.673 174.900 -0.014 0.000 1.171 147 G CA 1.245 46.473 45.100 0.213 0.000 0.775 147 G HN 0.492 nan 8.290 nan 0.000 0.543 148 I N 0.378 120.940 120.570 -0.013 0.000 2.226 148 I HA -0.116 4.055 4.170 0.003 0.000 0.245 148 I C 2.689 178.753 176.117 -0.088 0.000 1.100 148 I CA 0.697 61.971 61.300 -0.042 0.000 1.374 148 I CB -0.242 37.742 38.000 -0.028 0.000 1.057 148 I HN 0.117 nan 8.210 nan 0.000 0.413 149 L N 0.283 121.432 121.223 -0.123 0.000 2.093 149 L HA -0.168 4.174 4.340 0.003 0.000 0.208 149 L C 2.707 179.480 176.870 -0.163 0.000 1.085 149 L CA 1.917 56.679 54.840 -0.131 0.000 0.755 149 L CB -0.939 41.042 42.059 -0.129 0.000 0.904 149 L HN 0.435 nan 8.230 nan 0.000 0.435 150 T N -4.484 109.906 114.554 -0.274 0.000 3.054 150 T HA -0.012 4.340 4.350 0.003 0.000 0.259 150 T C 1.153 175.753 174.700 -0.166 0.000 1.092 150 T CA 0.182 62.142 62.100 -0.233 0.000 1.121 150 T CB -0.112 68.522 68.868 -0.390 0.000 0.912 150 T HN 0.149 nan 8.240 nan 0.000 0.489 151 S N 2.225 117.818 115.700 -0.177 0.000 2.546 151 S HA 0.101 4.573 4.470 0.003 0.000 0.290 151 S C 1.735 176.256 174.600 -0.132 0.000 1.290 151 S CA 0.134 58.231 58.200 -0.172 0.000 1.069 151 S CB 0.449 63.576 63.200 -0.121 0.000 0.846 151 S HN 0.615 nan 8.310 nan 0.000 0.495 152 S N 3.300 118.913 115.700 -0.144 0.000 2.419 152 S HA -0.114 4.358 4.470 0.003 0.000 0.235 152 S C 1.383 175.943 174.600 -0.067 0.000 1.019 152 S CA 1.162 59.305 58.200 -0.095 0.000 0.982 152 S CB -0.584 62.558 63.200 -0.096 0.000 0.789 152 S HN 1.052 nan 8.310 nan 0.000 0.490 153 S N 0.762 116.420 115.700 -0.071 0.000 2.593 153 S HA 0.304 4.776 4.470 0.003 0.000 0.236 153 S C 0.168 174.742 174.600 -0.044 0.000 0.991 153 S CA -0.488 57.683 58.200 -0.049 0.000 0.963 153 S CB -0.488 62.685 63.200 -0.045 0.000 0.865 153 S HN 0.405 nan 8.310 nan 0.000 0.488 154 N N 2.596 121.263 118.700 -0.055 0.000 2.716 154 N HA -0.206 4.535 4.740 0.003 0.000 0.250 154 N C -0.458 175.030 175.510 -0.036 0.000 1.033 154 N CA 0.677 53.698 53.050 -0.048 0.000 0.727 154 N CB -2.010 36.454 38.487 -0.039 0.000 0.950 154 N HN 0.851 nan 8.380 nan 0.000 0.541 155 N N 0.520 119.196 118.700 -0.040 0.000 2.414 155 N HA -0.018 4.724 4.740 0.003 0.000 0.268 155 N C 1.484 176.988 175.510 -0.009 0.000 1.286 155 N CA 0.727 53.762 53.050 -0.025 0.000 0.896 155 N CB 0.545 39.012 38.487 -0.032 0.000 1.093 155 N HN 0.281 nan 8.380 nan 0.000 0.480 156 T N 0.233 114.784 114.554 -0.004 0.000 3.113 156 T HA -0.092 4.259 4.350 0.003 0.000 0.256 156 T C 0.725 175.435 174.700 0.016 0.000 1.131 156 T CA 0.198 62.300 62.100 0.004 0.000 1.074 156 T CB -0.301 68.566 68.868 -0.001 0.000 0.944 156 T HN 0.564 nan 8.240 nan 0.000 0.516 157 N N 2.074 120.784 118.700 0.017 0.000 2.605 157 N HA 0.047 4.789 4.740 0.003 0.000 0.258 157 N C -0.874 174.668 175.510 0.053 0.000 1.156 157 N CA -0.339 52.725 53.050 0.025 0.000 1.008 157 N CB 0.060 38.554 38.487 0.011 0.000 1.354 157 N HN 0.282 nan 8.380 nan 0.000 0.509 158 Q N 1.896 121.741 119.800 0.075 0.000 2.323 158 Q HA 0.228 4.569 4.340 0.003 0.000 0.271 158 Q C -1.557 174.509 176.000 0.109 0.000 1.048 158 Q CA -0.536 55.356 55.803 0.148 0.000 0.792 158 Q CB 2.239 31.093 28.738 0.193 0.000 1.280 158 Q HN 0.497 nan 8.270 nan 0.000 0.441 159 D N 1.201 121.688 120.400 0.144 0.000 2.364 159 D HA 0.365 5.006 4.640 0.003 0.000 0.251 159 D C 0.430 176.799 176.300 0.116 0.000 1.282 159 D CA -0.245 53.806 54.000 0.085 0.000 0.927 159 D CB 1.092 41.928 40.800 0.060 0.000 1.267 159 D HN 0.528 nan 8.370 nan 0.000 0.531 160 A N 3.257 126.099 122.820 0.036 0.000 1.908 160 A HA -0.144 4.178 4.320 0.003 0.000 0.218 160 A C 2.157 179.763 177.584 0.037 0.000 1.181 160 A CA 1.074 53.100 52.037 -0.019 0.000 0.627 160 A CB -0.385 18.457 19.000 -0.264 0.000 0.818 160 A HN 0.631 nan 8.150 nan 0.000 0.445 161 L N -1.029 120.200 121.223 0.009 0.000 2.083 161 L HA -0.183 4.159 4.340 0.003 0.000 0.209 161 L C 3.085 179.971 176.870 0.027 0.000 1.083 161 L CA 0.986 55.832 54.840 0.009 0.000 0.752 161 L CB -0.585 41.472 42.059 -0.004 0.000 0.899 161 L HN 0.459 nan 8.230 nan 0.000 0.433 162 A N 0.120 122.963 122.820 0.038 0.000 1.898 162 A HA -0.128 4.193 4.320 0.003 0.000 0.216 162 A C 2.557 180.166 177.584 0.041 0.000 1.181 162 A CA 1.601 53.660 52.037 0.035 0.000 0.620 162 A CB -0.634 18.386 19.000 0.034 0.000 0.819 162 A HN 0.381 nan 8.150 nan 0.000 0.442 163 A N -0.358 122.512 122.820 0.085 0.000 1.902 163 A HA -0.055 4.266 4.320 0.003 0.000 0.217 163 A C 2.148 179.778 177.584 0.076 0.000 1.181 163 A CA 1.791 53.888 52.037 0.100 0.000 0.623 163 A CB -0.670 18.475 19.000 0.242 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.443 164 L N 0.034 121.305 121.223 0.081 0.000 2.017 164 L HA -0.145 4.197 4.340 0.003 0.000 0.208 164 L C 2.301 179.184 176.870 0.022 0.000 1.073 164 L CA 2.755 57.624 54.840 0.050 0.000 0.745 164 L CB -0.610 41.464 42.059 0.025 0.000 0.894 164 L HN 0.462 nan 8.230 nan 0.000 0.432 165 K N -1.378 119.032 120.400 0.016 0.000 2.057 165 K HA -0.178 4.144 4.320 0.003 0.000 0.207 165 K C 1.876 178.481 176.600 0.007 0.000 1.049 165 K CA 1.935 58.229 56.287 0.011 0.000 0.931 165 K CB -0.243 32.265 32.500 0.014 0.000 0.714 165 K HN 0.427 nan 8.250 nan 0.000 0.440 166 T N 1.634 116.184 114.554 -0.007 0.000 2.759 166 T HA -0.123 4.228 4.350 0.003 0.000 0.269 166 T C 1.540 176.205 174.700 -0.059 0.000 1.042 166 T CA 1.312 63.383 62.100 -0.048 0.000 1.140 166 T CB -0.052 68.761 68.868 -0.091 0.000 0.864 166 T HN 0.206 nan 8.240 nan 0.000 0.455 167 L N 1.500 122.704 121.223 -0.031 0.000 2.591 167 L HA 0.125 4.466 4.340 0.003 0.000 0.228 167 L C 1.397 178.272 176.870 0.008 0.000 1.133 167 L CA -0.061 54.767 54.840 -0.021 0.000 0.880 167 L CB -0.778 41.280 42.059 -0.001 0.000 1.033 167 L HN 0.317 nan 8.230 nan 0.000 0.450 168 T N -3.881 110.682 114.554 0.015 0.000 2.860 168 T HA 0.046 4.398 4.350 0.003 0.000 0.299 168 T C 1.525 176.247 174.700 0.038 0.000 1.045 168 T CA 0.051 62.167 62.100 0.027 0.000 1.071 168 T CB 1.194 70.075 68.868 0.022 0.000 0.985 168 T HN 0.290 nan 8.240 nan 0.000 0.537 169 T N -0.357 114.225 114.554 0.046 0.000 2.746 169 T HA -0.070 4.282 4.350 0.003 0.000 0.267 169 T C 2.310 177.046 174.700 0.061 0.000 1.039 169 T CA 0.877 63.011 62.100 0.057 0.000 1.142 169 T CB -0.926 67.976 68.868 0.057 0.000 0.866 169 T HN 0.826 nan 8.240 nan 0.000 0.444 170 A N 1.291 124.142 122.820 0.052 0.000 1.902 170 A HA -0.079 4.243 4.320 0.003 0.000 0.217 170 A C 2.439 180.063 177.584 0.066 0.000 1.181 170 A CA 1.869 53.938 52.037 0.053 0.000 0.623 170 A CB -0.944 18.081 19.000 0.041 0.000 0.818 170 A HN 0.512 nan 8.150 nan 0.000 0.443 171 Q N -0.296 119.541 119.800 0.063 0.000 2.123 171 Q HA 0.077 4.419 4.340 0.003 0.000 0.199 171 Q C 2.022 178.093 176.000 0.118 0.000 0.966 171 Q CA 1.806 57.657 55.803 0.079 0.000 0.845 171 Q CB -0.599 28.172 28.738 0.055 0.000 0.907 171 Q HN 0.548 nan 8.270 nan 0.000 0.439 172 A N 0.114 122.995 122.820 0.101 0.000 1.972 172 A HA -0.043 4.279 4.320 0.003 0.000 0.219 172 A C 2.230 179.933 177.584 0.198 0.000 1.169 172 A CA 1.690 53.814 52.037 0.144 0.000 0.635 172 A CB -0.975 18.083 19.000 0.098 0.000 0.810 172 A HN 0.473 nan 8.150 nan 0.000 0.446 173 A N -1.062 121.843 122.820 0.142 0.000 1.930 173 A HA -0.067 4.255 4.320 0.003 0.000 0.217 173 A C 2.293 179.956 177.584 0.131 0.000 1.175 173 A CA 2.215 54.328 52.037 0.126 0.000 0.627 173 A CB -1.127 17.927 19.000 0.090 0.000 0.815 173 A HN 0.412 nan 8.150 nan 0.000 0.443 174 T N -1.689 112.947 114.554 0.137 0.000 2.777 174 T HA -0.132 4.219 4.350 0.003 0.000 0.266 174 T C 1.784 176.595 174.700 0.184 0.000 1.040 174 T CA 1.545 63.722 62.100 0.129 0.000 1.141 174 T CB -0.411 68.527 68.868 0.118 0.000 0.868 174 T HN 0.543 nan 8.240 nan 0.000 0.444 175 Y N 2.505 122.880 120.300 0.125 0.000 2.165 175 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 175 Y C 2.006 178.037 175.900 0.219 0.000 1.155 175 Y CA 1.420 59.644 58.100 0.207 0.000 1.164 175 Y CB -0.716 37.851 38.460 0.178 0.000 0.978 175 Y HN 0.302 nan 8.280 nan 0.000 0.513 176 N N -0.636 118.191 118.700 0.213 0.000 2.223 176 N HA -0.197 4.545 4.740 0.003 0.000 0.185 176 N C 1.655 177.179 175.510 0.024 0.000 1.016 176 N CA 1.166 54.285 53.050 0.115 0.000 0.863 176 N CB -0.156 38.428 38.487 0.161 0.000 0.983 176 N HN 0.540 nan 8.380 nan 0.000 0.429 177 Q N 0.324 120.134 119.800 0.017 0.000 2.123 177 Q HA 0.014 4.356 4.340 0.003 0.000 0.199 177 Q C 1.279 177.208 176.000 -0.118 0.000 0.966 177 Q CA 0.830 56.616 55.803 -0.029 0.000 0.845 177 Q CB 0.143 28.877 28.738 -0.007 0.000 0.907 177 Q HN 0.359 nan 8.270 nan 0.000 0.439 178 N N -0.528 118.066 118.700 -0.177 0.000 2.300 178 N HA -0.071 4.670 4.740 0.003 0.000 0.179 178 N C -0.310 174.702 175.510 -0.829 0.000 1.016 178 N CA 0.990 53.777 53.050 -0.439 0.000 0.876 178 N CB 0.302 38.555 38.487 -0.390 0.000 0.979 178 N HN 0.226 nan 8.380 nan 0.000 0.432 179 Y N 0.826 120.967 120.300 -0.265 0.000 2.658 179 Y HA 0.364 4.915 4.550 0.002 0.000 0.362 179 Y C -2.180 173.621 175.900 -0.165 0.000 1.017 179 Y CA -2.324 55.607 58.100 -0.282 0.000 1.134 179 Y CB 0.928 39.075 38.460 -0.523 0.000 1.144 179 Y HN -0.040 nan 8.280 nan 0.000 0.655 180 P HA 0.187 nan 4.420 nan 0.000 0.272 180 P C -0.156 177.179 177.300 0.059 0.000 1.230 180 P CA -0.048 63.060 63.100 0.012 0.000 0.788 180 P CB 2.018 33.707 31.700 -0.020 0.000 0.949 181 S N -0.613 115.135 115.700 0.080 0.000 2.536 181 S HA 0.526 4.997 4.470 0.003 0.000 0.271 181 S C 0.823 175.449 174.600 0.043 0.000 1.134 181 S CA -0.151 58.110 58.200 0.102 0.000 0.897 181 S CB 1.096 64.437 63.200 0.236 0.000 1.094 181 S HN 0.427 nan 8.310 nan 0.000 0.473 182 A N 3.028 125.848 122.820 0.000 0.000 2.067 182 A HA 0.185 4.507 4.320 0.003 0.000 0.219 182 A C 1.855 179.386 177.584 -0.088 0.000 1.158 182 A CA 1.643 53.654 52.037 -0.042 0.000 0.661 182 A CB -1.050 17.915 19.000 -0.058 0.000 0.801 182 A HN 1.178 nan 8.150 nan 0.000 0.452 183 G N -0.962 107.750 108.800 -0.147 0.000 2.744 183 G HA2 0.286 4.248 3.960 0.003 0.000 0.211 183 G HA3 0.286 4.248 3.960 0.003 0.000 0.211 183 G C 0.463 175.248 174.900 -0.191 0.000 1.143 183 G CA -0.023 44.867 45.100 -0.349 0.000 0.788 183 G HN 0.400 nan 8.290 nan 0.000 0.534 184 L N 0.832 122.042 121.223 -0.022 0.000 2.309 184 L HA 0.581 4.923 4.340 0.003 0.000 0.282 184 L C 1.062 177.941 176.870 0.015 0.000 1.036 184 L CA -0.913 53.948 54.840 0.035 0.000 0.806 184 L CB 1.789 43.906 42.059 0.097 0.000 1.220 184 L HN 0.094 nan 8.230 nan 0.000 0.429 185 G N 1.248 110.060 108.800 0.020 0.000 2.543 185 G HA2 0.560 4.522 3.960 0.003 0.000 0.290 185 G HA3 0.560 4.522 3.960 0.003 0.000 0.290 185 G C -0.361 174.558 174.900 0.032 0.000 1.310 185 G CA -0.433 44.678 45.100 0.019 0.000 1.025 185 G HN 0.753 nan 8.290 nan 0.000 0.502 186 A N 0.218 123.054 122.820 0.027 0.000 2.477 186 A HA 0.535 4.857 4.320 0.003 0.000 0.246 186 A C -2.057 175.552 177.584 0.041 0.000 1.078 186 A CA -0.734 51.322 52.037 0.031 0.000 0.770 186 A CB -0.189 18.825 19.000 0.023 0.000 1.011 186 A HN 0.409 nan 8.150 nan 0.000 0.494 187 P HA 0.259 nan 4.420 nan 0.000 0.266 187 P C 1.070 178.398 177.300 0.047 0.000 1.195 187 P CA 1.749 64.882 63.100 0.055 0.000 0.768 187 P CB 0.652 32.384 31.700 0.054 0.000 0.838 188 G N 2.170 111.000 108.800 0.051 0.000 2.184 188 G HA2 -0.308 3.654 3.960 0.003 0.000 0.264 188 G HA3 -0.308 3.654 3.960 0.003 0.000 0.264 188 G C 1.002 175.925 174.900 0.039 0.000 0.975 188 G CA 0.643 45.769 45.100 0.044 0.000 0.642 188 G HN 0.631 nan 8.290 nan 0.000 0.536 189 S N -1.646 114.078 115.700 0.040 0.000 2.517 189 S HA 0.251 4.722 4.470 0.003 0.000 0.214 189 S C 1.556 176.179 174.600 0.038 0.000 0.991 189 S CA 1.179 59.400 58.200 0.034 0.000 0.906 189 S CB 0.149 63.367 63.200 0.030 0.000 0.789 189 S HN 1.991 nan 8.310 nan 0.000 0.513 190 c N 2.186 120.815 118.600 0.047 0.000 4.235 190 c HA -0.121 4.451 4.570 0.003 0.000 0.301 190 c C -0.135 173.984 174.090 0.048 0.000 1.409 190 c CA 0.420 56.781 56.329 0.053 0.000 2.024 190 c CB -2.579 39.960 42.510 0.049 0.000 1.286 190 c HN 0.731 nan 8.230 nan 0.000 0.746 191 Q N 0.146 119.973 119.800 0.044 0.000 2.413 191 Q HA 0.583 4.925 4.340 0.003 0.000 0.276 191 Q C 0.237 176.258 176.000 0.035 0.000 1.099 191 Q CA -0.105 55.719 55.803 0.035 0.000 0.814 191 Q CB 1.912 30.664 28.738 0.024 0.000 1.379 191 Q HN 0.594 nan 8.270 nan 0.000 0.436 192 T N -0.614 113.955 114.554 0.025 0.000 2.852 192 T HA 0.647 4.999 4.350 0.003 0.000 0.281 192 T C 0.367 175.057 174.700 -0.018 0.000 0.993 192 T CA 0.342 62.447 62.100 0.008 0.000 0.933 192 T CB 0.884 69.756 68.868 0.006 0.000 1.187 192 T HN 0.647 nan 8.240 nan 0.000 0.559 193 G N -0.056 108.709 108.800 -0.057 0.000 3.271 193 G HA2 0.656 4.617 3.960 0.003 0.000 0.174 193 G HA3 0.656 4.617 3.960 0.003 0.000 0.174 193 G C -0.303 174.544 174.900 -0.089 0.000 1.385 193 G CA -0.040 45.020 45.100 -0.066 0.000 0.979 193 G HN 0.974 nan 8.290 nan 0.000 0.610 194 A N 0.240 122.993 122.820 -0.112 0.000 2.286 194 A HA 0.650 4.972 4.320 0.003 0.000 0.286 194 A C -1.200 176.283 177.584 -0.168 0.000 1.097 194 A CA -1.046 50.923 52.037 -0.113 0.000 0.821 194 A CB 1.013 19.957 19.000 -0.093 0.000 1.076 194 A HN 0.353 nan 8.150 nan 0.000 0.490 195 P HA 0.026 nan 4.420 nan 0.000 0.236 195 P C 0.375 177.535 177.300 -0.234 0.000 1.177 195 P CA 1.317 64.295 63.100 -0.204 0.000 0.773 195 P CB 0.030 31.644 31.700 -0.144 0.000 0.878 196 T N -3.570 110.886 114.554 -0.163 0.000 2.841 196 T HA 0.582 4.933 4.350 0.003 0.000 0.296 196 T C -1.492 173.148 174.700 -0.099 0.000 1.166 196 T CA -0.825 61.202 62.100 -0.121 0.000 1.007 196 T CB 2.815 71.636 68.868 -0.079 0.000 1.253 196 T HN -0.067 nan 8.240 nan 0.000 0.511 197 E N -0.107 120.048 120.200 -0.075 0.000 2.308 197 E HA 0.556 4.907 4.350 0.003 0.000 0.275 197 E C -1.601 174.906 176.600 -0.155 0.000 0.890 197 E CA -0.730 55.612 56.400 -0.096 0.000 0.754 197 E CB 2.132 31.791 29.700 -0.068 0.000 1.207 197 E HN 0.726 nan 8.360 nan 0.000 0.426 198 T N 2.917 117.386 114.554 -0.140 0.000 2.847 198 T HA 0.374 4.726 4.350 0.003 0.000 0.291 198 T C -1.115 173.499 174.700 -0.143 0.000 0.998 198 T CA -0.488 61.521 62.100 -0.151 0.000 0.967 198 T CB 1.196 70.009 68.868 -0.092 0.000 0.954 198 T HN 0.223 nan 8.240 nan 0.000 0.441 199 V N 3.789 123.597 119.914 -0.176 0.000 2.350 199 V HA 0.701 4.823 4.120 0.003 0.000 0.285 199 V C 1.095 177.133 176.094 -0.094 0.000 1.014 199 V CA 0.284 62.510 62.300 -0.124 0.000 0.831 199 V CB 0.510 32.257 31.823 -0.127 0.000 1.000 199 V HN 1.224 nan 8.190 nan 0.000 0.433 200 G N 5.263 114.023 108.800 -0.066 0.000 2.596 200 G HA2 -0.238 3.723 3.960 0.003 0.000 0.304 200 G HA3 -0.238 3.723 3.960 0.003 0.000 0.304 200 G C 0.975 175.846 174.900 -0.048 0.000 1.189 200 G CA 0.464 45.535 45.100 -0.049 0.000 0.986 200 G HN 1.459 nan 8.290 nan 0.000 0.548 201 G N 0.659 109.435 108.800 -0.040 0.000 3.189 201 G HA2 0.353 4.315 3.960 0.003 0.000 0.225 201 G HA3 0.353 4.315 3.960 0.003 0.000 0.225 201 G C 0.381 175.259 174.900 -0.036 0.000 1.159 201 G CA 0.563 45.644 45.100 -0.031 0.000 0.763 201 G HN 0.634 nan 8.290 nan 0.000 0.549 202 N N 1.165 119.825 118.700 -0.065 0.000 2.425 202 N HA 0.291 5.033 4.740 0.003 0.000 0.268 202 N C -0.927 174.490 175.510 -0.155 0.000 0.991 202 N CA 0.119 53.120 53.050 -0.081 0.000 0.931 202 N CB 1.784 40.219 38.487 -0.085 0.000 1.130 202 N HN -0.181 nan 8.380 nan 0.000 0.493 203 T N 1.611 116.123 114.554 -0.070 0.000 2.797 203 T HA 0.335 4.687 4.350 0.003 0.000 0.279 203 T C -0.477 174.270 174.700 0.078 0.000 0.991 203 T CA -0.424 61.638 62.100 -0.064 0.000 0.979 203 T CB 0.831 69.692 68.868 -0.012 0.000 0.943 203 T HN 0.379 nan 8.240 nan 0.000 0.444 204 H N 1.725 120.786 119.070 -0.015 0.000 2.489 204 H HA 0.456 5.013 4.556 0.002 0.000 0.343 204 H C -0.426 174.888 175.328 -0.023 0.000 1.086 204 H CA -1.077 54.970 56.048 -0.002 0.000 1.198 204 H CB 1.467 31.236 29.762 0.012 0.000 1.490 204 H HN 0.273 nan 8.280 nan 0.000 0.504 205 L N 4.998 126.297 121.223 0.126 0.000 2.290 205 L HA 0.290 4.631 4.340 0.003 0.000 0.284 205 L C -0.524 176.291 176.870 -0.092 0.000 1.078 205 L CA -0.381 54.445 54.840 -0.022 0.000 0.815 205 L CB 0.632 42.755 42.059 0.106 0.000 1.162 205 L HN 0.380 nan 8.230 nan 0.000 0.435 206 L N 4.371 125.396 121.223 -0.329 0.000 2.322 206 L HA 0.565 4.907 4.340 0.003 0.000 0.281 206 L C -0.975 175.640 176.870 -0.426 0.000 1.014 206 L CA -0.620 54.056 54.840 -0.273 0.000 0.815 206 L CB 1.248 43.036 42.059 -0.452 0.000 1.247 206 L HN 0.428 nan 8.230 nan 0.000 0.421 207 Y N 0.418 120.822 120.300 0.174 0.000 2.644 207 Y HA 0.694 5.246 4.550 0.002 0.000 0.338 207 Y C -0.002 176.061 175.900 0.272 0.000 1.119 207 Y CA -0.791 57.440 58.100 0.219 0.000 1.060 207 Y CB 2.504 41.146 38.460 0.304 0.000 1.294 207 Y HN 0.604 nan 8.280 nan 0.000 0.472 208 S N -0.214 115.754 115.700 0.446 0.000 2.578 208 S HA 0.739 5.211 4.470 0.003 0.000 0.272 208 S C -2.086 172.795 174.600 0.469 0.000 1.145 208 S CA -0.981 57.411 58.200 0.320 0.000 0.835 208 S CB 1.219 64.638 63.200 0.366 0.000 1.104 208 S HN 0.968 nan 8.310 nan 0.000 0.458 209 W N 0.256 121.714 121.300 0.265 0.000 3.137 209 W HA 0.933 5.594 4.660 0.001 0.000 0.324 209 W C -1.065 175.638 176.519 0.307 0.000 1.253 209 W CA -0.726 56.786 57.345 0.279 0.000 1.183 209 W CB 0.940 30.629 29.460 0.382 0.000 1.424 209 W HN 1.145 nan 8.180 nan 0.000 0.566 210 A N 0.927 124.098 122.820 0.585 0.000 2.515 210 A HA 0.906 5.228 4.320 0.003 0.000 0.296 210 A C -0.597 177.276 177.584 0.482 0.000 1.094 210 A CA -0.531 51.774 52.037 0.446 0.000 0.718 210 A CB 1.346 20.520 19.000 0.291 0.000 1.307 210 A HN 1.533 nan 8.150 nan 0.000 0.408 211 G N -0.117 108.960 108.800 0.461 0.000 2.343 211 G HA2 0.507 4.468 3.960 0.003 0.000 0.319 211 G HA3 0.507 4.468 3.960 0.003 0.000 0.319 211 G C 0.081 175.148 174.900 0.279 0.000 1.126 211 G CA 0.236 45.600 45.100 0.441 0.000 0.889 211 G HN 1.280 nan 8.290 nan 0.000 0.457 212 T N -0.609 114.060 114.554 0.192 0.000 3.448 212 T HA 0.477 4.829 4.350 0.003 0.000 0.271 212 T C 1.537 176.308 174.700 0.118 0.000 1.002 212 T CA 0.443 62.623 62.100 0.134 0.000 0.995 212 T CB 0.990 69.908 68.868 0.083 0.000 1.153 212 T HN 0.599 nan 8.240 nan 0.000 0.510 213 A N 1.747 124.662 122.820 0.158 0.000 1.902 213 A HA 0.178 4.500 4.320 0.003 0.000 0.217 213 A C 1.119 178.771 177.584 0.113 0.000 1.181 213 A CA 0.685 52.803 52.037 0.134 0.000 0.623 213 A CB -0.406 18.696 19.000 0.169 0.000 0.818 213 A HN 0.622 nan 8.150 nan 0.000 0.443 214 I N 1.430 122.079 120.570 0.131 0.000 2.363 214 I HA 0.224 4.395 4.170 0.003 0.000 0.292 214 I C -0.387 175.796 176.117 0.109 0.000 1.075 214 I CA 0.001 61.387 61.300 0.143 0.000 1.333 214 I CB 0.043 38.133 38.000 0.149 0.000 1.415 214 I HN 0.300 nan 8.210 nan 0.000 0.502 215 Q N 8.207 128.068 119.800 0.103 0.000 2.333 215 Q HA 0.459 4.801 4.340 0.003 0.000 0.267 215 Q C -2.416 173.631 176.000 0.079 0.000 1.012 215 Q CA -1.886 53.962 55.803 0.075 0.000 0.824 215 Q CB 2.547 31.318 28.738 0.055 0.000 1.290 215 Q HN 0.346 nan 8.270 nan 0.000 0.449 216 P HA 0.071 nan 4.420 nan 0.000 0.276 216 P C 0.190 177.519 177.300 0.049 0.000 1.243 216 P CA 0.070 63.202 63.100 0.053 0.000 0.768 216 P CB 0.742 32.465 31.700 0.037 0.000 0.856 217 T N 0.885 115.472 114.554 0.054 0.000 3.016 217 T HA 0.397 4.748 4.350 0.003 0.000 0.271 217 T C 0.415 175.138 174.700 0.039 0.000 0.968 217 T CA -0.169 61.958 62.100 0.044 0.000 0.891 217 T CB 0.046 68.941 68.868 0.045 0.000 1.149 217 T HN 0.426 nan 8.240 nan 0.000 0.524 218 I N 0.112 120.706 120.570 0.041 0.000 2.785 218 I HA 0.599 4.771 4.170 0.003 0.000 0.293 218 I C -2.122 174.017 176.117 0.036 0.000 1.446 218 I CA -0.585 60.737 61.300 0.037 0.000 1.028 218 I CB 2.161 40.185 38.000 0.040 0.000 1.349 218 I HN 0.018 nan 8.210 nan 0.000 0.438 219 S N 5.488 121.208 115.700 0.034 0.000 2.605 219 S HA 0.798 5.270 4.470 0.003 0.000 0.308 219 S C -1.482 173.147 174.600 0.049 0.000 1.113 219 S CA -0.409 57.811 58.200 0.034 0.000 1.049 219 S CB 1.478 64.692 63.200 0.024 0.000 1.001 219 S HN 0.397 nan 8.310 nan 0.000 0.480 220 V N 5.447 125.402 119.914 0.067 0.000 2.569 220 V HA 0.537 4.659 4.120 0.003 0.000 0.301 220 V C -0.426 175.784 176.094 0.193 0.000 1.044 220 V CA -0.615 61.750 62.300 0.108 0.000 0.874 220 V CB 1.221 33.097 31.823 0.089 0.000 1.002 220 V HN 1.014 nan 8.190 nan 0.000 0.424 221 F N 4.957 124.906 119.950 -0.000 0.000 3.074 221 F HA -0.207 4.321 4.527 0.003 0.000 0.287 221 F C 1.324 177.122 175.800 -0.004 0.000 0.932 221 F CA 1.605 59.604 58.000 -0.002 0.000 0.995 221 F CB -0.774 38.224 39.000 -0.003 0.000 0.966 221 F HN 1.225 nan 8.300 nan 0.000 0.721 222 G N -0.298 108.452 108.800 -0.083 0.000 2.168 222 G HA2 -0.179 3.782 3.960 0.003 0.000 0.263 222 G HA3 -0.179 3.782 3.960 0.003 0.000 0.263 222 G C -0.062 174.807 174.900 -0.052 0.000 0.977 222 G CA 0.156 45.184 45.100 -0.120 0.000 0.659 222 G HN 1.194 nan 8.290 nan 0.000 0.533 223 V N 1.000 120.919 119.914 0.009 0.000 2.448 223 V HA 0.655 4.777 4.120 0.003 0.000 0.295 223 V C 0.361 176.465 176.094 0.017 0.000 1.025 223 V CA -0.269 62.040 62.300 0.015 0.000 0.859 223 V CB 1.874 33.726 31.823 0.048 0.000 0.988 223 V HN 0.245 nan 8.190 nan 0.000 0.431 224 T N 3.759 118.313 114.554 -0.000 0.000 2.767 224 T HA 0.592 4.944 4.350 0.003 0.000 0.284 224 T C 0.428 175.132 174.700 0.006 0.000 0.973 224 T CA -0.248 61.856 62.100 0.007 0.000 0.996 224 T CB 1.428 70.296 68.868 0.001 0.000 0.927 224 T HN 0.935 nan 8.240 nan 0.000 0.456 225 G N 1.227 110.044 108.800 0.028 0.000 2.389 225 G HA2 0.689 4.650 3.960 0.003 0.000 0.328 225 G HA3 0.689 4.650 3.960 0.003 0.000 0.328 225 G C -0.712 174.236 174.900 0.080 0.000 1.133 225 G CA -0.675 44.453 45.100 0.047 0.000 0.891 225 G HN 0.941 nan 8.290 nan 0.000 0.485 226 A N 0.596 123.501 122.820 0.143 0.000 2.344 226 A HA 0.946 5.268 4.320 0.003 0.000 0.307 226 A C -0.179 177.622 177.584 0.361 0.000 1.151 226 A CA -0.633 51.538 52.037 0.224 0.000 0.842 226 A CB 1.757 20.883 19.000 0.209 0.000 1.350 226 A HN 0.725 nan 8.150 nan 0.000 0.459 227 T N 0.920 115.617 114.554 0.238 0.000 2.881 227 T HA 0.403 4.754 4.350 0.003 0.000 0.290 227 T C -1.550 173.146 174.700 -0.006 0.000 1.000 227 T CA -0.299 61.830 62.100 0.048 0.000 0.978 227 T CB 1.387 70.260 68.868 0.008 0.000 0.997 227 T HN 0.622 nan 8.240 nan 0.000 0.443 228 D N 2.411 122.660 120.400 -0.253 0.000 2.441 228 D HA 0.142 4.784 4.640 0.003 0.000 0.221 228 D C 1.511 177.755 176.300 -0.094 0.000 1.156 228 D CA -0.334 53.576 54.000 -0.149 0.000 0.896 228 D CB 0.836 41.451 40.800 -0.308 0.000 1.028 228 D HN 0.599 nan 8.370 nan 0.000 0.509 229 T N -0.342 114.203 114.554 -0.015 0.000 3.113 229 T HA -0.126 4.225 4.350 0.003 0.000 0.263 229 T C 1.703 176.413 174.700 0.016 0.000 1.143 229 T CA 0.838 62.936 62.100 -0.004 0.000 1.090 229 T CB -0.214 68.662 68.868 0.013 0.000 0.922 229 T HN 0.236 nan 8.240 nan 0.000 0.521 230 S N 1.402 117.124 115.700 0.037 0.000 2.453 230 S HA 0.021 4.493 4.470 0.003 0.000 0.231 230 S C 1.102 175.724 174.600 0.036 0.000 1.005 230 S CA 0.338 58.583 58.200 0.074 0.000 0.949 230 S CB -0.845 62.428 63.200 0.122 0.000 0.774 230 S HN 0.811 nan 8.310 nan 0.000 0.510 231 T N 0.021 114.569 114.554 -0.010 0.000 2.940 231 T HA 0.665 5.017 4.350 0.003 0.000 0.288 231 T C -0.153 174.525 174.700 -0.038 0.000 1.033 231 T CA -1.106 60.977 62.100 -0.029 0.000 1.033 231 T CB 0.873 69.703 68.868 -0.064 0.000 1.079 231 T HN 0.041 nan 8.240 nan 0.000 0.496 232 I N 2.492 123.044 120.570 -0.030 0.000 2.533 232 I HA 0.247 4.418 4.170 0.003 0.000 0.284 232 I C -2.142 173.945 176.117 -0.049 0.000 1.109 232 I CA -2.791 58.491 61.300 -0.030 0.000 1.412 232 I CB 0.000 37.988 38.000 -0.021 0.000 1.396 232 I HN 0.499 nan 8.210 nan 0.000 0.543 233 P HA 0.012 nan 4.420 nan 0.000 0.257 233 P C 0.821 178.085 177.300 -0.060 0.000 1.162 233 P CA 0.387 63.445 63.100 -0.070 0.000 0.762 233 P CB 0.376 32.043 31.700 -0.055 0.000 0.753 234 L N 1.563 122.741 121.223 -0.076 0.000 3.447 234 L HA -0.342 3.999 4.340 0.003 0.000 0.337 234 L C 1.828 178.674 176.870 -0.041 0.000 4.145 234 L CA 1.940 56.746 54.840 -0.057 0.000 1.229 234 L CB -2.203 39.833 42.059 -0.039 0.000 3.307 234 L HN 0.292 nan 8.230 nan 0.000 0.751 235 V N -2.519 117.375 119.914 -0.034 0.000 3.305 235 V HA 0.047 4.168 4.120 0.003 0.000 0.269 235 V C 1.098 177.177 176.094 -0.025 0.000 1.157 235 V CA 1.260 63.544 62.300 -0.025 0.000 1.157 235 V CB -0.541 31.270 31.823 -0.020 0.000 0.772 235 V HN 0.468 nan 8.190 nan 0.000 0.498 236 D N 1.946 122.328 120.400 -0.031 0.000 2.487 236 D HA 0.080 4.721 4.640 0.003 0.000 0.243 236 D C -1.463 174.822 176.300 -0.024 0.000 1.154 236 D CA -1.158 52.826 54.000 -0.026 0.000 0.876 236 D CB 1.860 42.641 40.800 -0.031 0.000 1.161 236 D HN 0.201 nan 8.370 nan 0.000 0.478 237 P HA -0.100 nan 4.420 nan 0.000 0.221 237 P C 0.883 178.168 177.300 -0.025 0.000 1.145 237 P CA 0.926 64.013 63.100 -0.020 0.000 0.795 237 P CB 0.211 31.901 31.700 -0.017 0.000 0.775 238 A N -0.281 122.523 122.820 -0.026 0.000 2.019 238 A HA -0.238 4.084 4.320 0.003 0.000 0.219 238 A C 1.976 179.541 177.584 -0.032 0.000 1.164 238 A CA 1.843 53.861 52.037 -0.032 0.000 0.644 238 A CB -1.607 17.377 19.000 -0.027 0.000 0.805 238 A HN 0.257 nan 8.150 nan 0.000 0.449 239 N N -0.381 118.301 118.700 -0.029 0.000 2.381 239 N HA 0.040 4.781 4.740 0.003 0.000 0.182 239 N C 1.696 177.193 175.510 -0.020 0.000 1.025 239 N CA 0.823 53.859 53.050 -0.024 0.000 0.888 239 N CB -0.113 38.358 38.487 -0.028 0.000 0.965 239 N HN 0.531 nan 8.380 nan 0.000 0.438 240 A N 0.369 123.175 122.820 -0.023 0.000 1.924 240 A HA 0.159 4.481 4.320 0.003 0.000 0.211 240 A C 1.835 179.402 177.584 -0.028 0.000 1.198 240 A CA 0.383 52.407 52.037 -0.022 0.000 0.657 240 A CB -0.129 18.860 19.000 -0.020 0.000 0.852 240 A HN 0.110 nan 8.150 nan 0.000 0.454 241 L N -0.509 120.693 121.223 -0.035 0.000 2.509 241 L HA 0.125 4.467 4.340 0.003 0.000 0.222 241 L C -0.016 176.817 176.870 -0.061 0.000 1.123 241 L CA 0.371 55.184 54.840 -0.045 0.000 0.856 241 L CB 0.097 42.129 42.059 -0.045 0.000 0.985 241 L HN 0.271 nan 8.230 nan 0.000 0.456 242 D N 0.092 120.456 120.400 -0.059 0.000 2.476 242 D HA 0.178 4.819 4.640 0.003 0.000 0.251 242 D C -1.895 174.372 176.300 -0.056 0.000 1.291 242 D CA -1.945 52.010 54.000 -0.074 0.000 0.939 242 D CB 1.936 42.683 40.800 -0.088 0.000 1.221 242 D HN -0.219 nan 8.370 nan 0.000 0.567 243 P HA -0.124 nan 4.420 nan 0.000 0.225 243 P C 1.063 178.341 177.300 -0.036 0.000 1.148 243 P CA 0.650 63.727 63.100 -0.039 0.000 0.779 243 P CB 0.224 31.900 31.700 -0.041 0.000 0.780 244 S N -1.629 114.040 115.700 -0.051 0.000 2.489 244 S HA -0.055 4.416 4.470 0.003 0.000 0.228 244 S C 1.744 176.333 174.600 -0.017 0.000 0.995 244 S CA 1.078 59.252 58.200 -0.044 0.000 0.934 244 S CB -1.541 61.619 63.200 -0.067 0.000 0.771 244 S HN 0.100 nan 8.310 nan 0.000 0.522 245 T N 3.388 117.934 114.554 -0.013 0.000 2.643 245 T HA 0.057 4.409 4.350 0.003 0.000 0.264 245 T C 1.702 176.438 174.700 0.059 0.000 1.045 245 T CA 1.579 63.687 62.100 0.012 0.000 1.155 245 T CB -0.566 68.297 68.868 -0.007 0.000 0.863 245 T HN 0.316 nan 8.240 nan 0.000 0.420 246 L N 0.676 121.935 121.223 0.059 0.000 2.156 246 L HA 0.021 4.362 4.340 0.003 0.000 0.208 246 L C 3.041 179.975 176.870 0.107 0.000 1.095 246 L CA 0.840 55.758 54.840 0.129 0.000 0.770 246 L CB -0.654 41.463 42.059 0.097 0.000 0.914 246 L HN 0.260 nan 8.230 nan 0.000 0.439 247 A N 0.239 123.078 122.820 0.032 0.000 1.902 247 A HA -0.169 4.153 4.320 0.003 0.000 0.217 247 A C 2.202 179.753 177.584 -0.055 0.000 1.181 247 A CA 1.482 53.508 52.037 -0.018 0.000 0.623 247 A CB -0.638 18.341 19.000 -0.035 0.000 0.818 247 A HN 0.373 nan 8.150 nan 0.000 0.443 248 L N -1.935 119.276 121.223 -0.020 0.000 2.313 248 L HA -0.049 4.292 4.340 0.003 0.000 0.214 248 L C 2.339 179.217 176.870 0.013 0.000 1.119 248 L CA 0.744 55.558 54.840 -0.044 0.000 0.809 248 L CB -0.354 41.709 42.059 0.006 0.000 0.933 248 L HN 0.521 nan 8.230 nan 0.000 0.449 249 F N 0.857 120.771 119.950 -0.061 0.000 2.206 249 F HA -0.001 4.527 4.527 0.002 0.000 0.298 249 F C 2.122 177.885 175.800 -0.061 0.000 1.090 249 F CA 1.226 59.200 58.000 -0.044 0.000 1.323 249 F CB -0.751 38.235 39.000 -0.025 0.000 1.028 249 F HN -0.048 nan 8.300 nan 0.000 0.492 250 G N -0.416 108.210 108.800 -0.290 0.000 2.421 250 G HA2 -0.289 3.673 3.960 0.003 0.000 0.216 250 G HA3 -0.289 3.673 3.960 0.003 0.000 0.216 250 G C 1.654 176.374 174.900 -0.301 0.000 1.171 250 G CA 1.648 46.535 45.100 -0.355 0.000 0.775 250 G HN 0.476 nan 8.290 nan 0.000 0.543 251 T N -1.167 113.198 114.554 -0.314 0.000 2.867 251 T HA 0.085 4.437 4.350 0.003 0.000 0.268 251 T C 2.437 176.930 174.700 -0.345 0.000 1.057 251 T CA 1.552 63.342 62.100 -0.518 0.000 1.136 251 T CB -0.528 67.705 68.868 -1.058 0.000 0.874 251 T HN 0.242 nan 8.240 nan 0.000 0.466 252 G N 0.970 109.623 108.800 -0.245 0.000 2.448 252 G HA2 -0.120 3.841 3.960 0.003 0.000 0.219 252 G HA3 -0.120 3.841 3.960 0.003 0.000 0.219 252 G C 1.634 176.456 174.900 -0.129 0.000 1.127 252 G CA 1.222 46.246 45.100 -0.126 0.000 0.766 252 G HN 0.538 nan 8.290 nan 0.000 0.552 253 T N 0.675 115.082 114.554 -0.244 0.000 2.812 253 T HA -0.060 4.292 4.350 0.003 0.000 0.264 253 T C 2.567 177.165 174.700 -0.171 0.000 1.042 253 T CA 1.001 62.956 62.100 -0.242 0.000 1.140 253 T CB -0.124 68.499 68.868 -0.407 0.000 0.870 253 T HN 0.070 nan 8.240 nan 0.000 0.445 254 V N 1.922 121.731 119.914 -0.175 0.000 2.343 254 V HA -0.179 3.943 4.120 0.003 0.000 0.247 254 V C 2.616 178.644 176.094 -0.110 0.000 1.051 254 V CA 1.340 63.520 62.300 -0.200 0.000 1.036 254 V CB -0.579 31.102 31.823 -0.237 0.000 0.654 254 V HN 0.439 nan 8.190 nan 0.000 0.451 255 M N 0.373 119.957 119.600 -0.027 0.000 2.073 255 M HA -0.167 4.315 4.480 0.003 0.000 0.258 255 M C 2.479 178.774 176.300 -0.008 0.000 1.070 255 M CA 2.361 57.670 55.300 0.015 0.000 1.103 255 M CB -1.249 31.362 32.600 0.019 0.000 1.321 255 M HN 0.504 nan 8.290 nan 0.000 0.405 256 V N -1.514 118.387 119.914 -0.022 0.000 2.594 256 V HA -0.171 3.950 4.120 0.003 0.000 0.253 256 V C 1.706 177.786 176.094 -0.023 0.000 1.069 256 V CA 1.803 64.096 62.300 -0.011 0.000 1.082 256 V CB -1.125 30.698 31.823 -0.000 0.000 0.680 256 V HN 0.427 nan 8.190 nan 0.000 0.469 257 N N 0.734 119.404 118.700 -0.051 0.000 2.461 257 N HA 0.069 4.810 4.740 0.003 0.000 0.188 257 N C 1.313 176.793 175.510 -0.051 0.000 1.134 257 N CA 0.532 53.547 53.050 -0.058 0.000 0.878 257 N CB 0.035 38.470 38.487 -0.087 0.000 0.972 257 N HN 0.595 nan 8.380 nan 0.000 0.456 258 R N -0.329 120.148 120.500 -0.038 0.000 2.546 258 R HA 0.153 4.494 4.340 0.003 0.000 0.320 258 R C 0.550 176.853 176.300 0.005 0.000 1.021 258 R CA -0.030 56.061 56.100 -0.016 0.000 1.088 258 R CB 0.609 30.903 30.300 -0.011 0.000 1.278 258 R HN 0.026 nan 8.270 nan 0.000 0.557 259 G N 1.517 110.318 108.800 0.002 0.000 2.176 259 G HA2 -0.334 3.628 3.960 0.003 0.000 0.252 259 G HA3 -0.334 3.628 3.960 0.003 0.000 0.252 259 G C 0.838 175.752 174.900 0.024 0.000 1.024 259 G CA 0.749 45.856 45.100 0.012 0.000 0.755 259 G HN 0.472 nan 8.290 nan 0.000 0.507 260 S N -0.661 115.055 115.700 0.027 0.000 2.436 260 S HA 0.430 4.902 4.470 0.003 0.000 0.228 260 S C 2.074 176.699 174.600 0.042 0.000 1.014 260 S CA 1.323 59.546 58.200 0.039 0.000 0.950 260 S CB 0.076 63.303 63.200 0.044 0.000 0.784 260 S HN 2.568 nan 8.310 nan 0.000 0.504 261 G N 1.715 110.536 108.800 0.035 0.000 2.681 261 G HA2 -0.207 3.755 3.960 0.003 0.000 0.220 261 G HA3 -0.207 3.755 3.960 0.003 0.000 0.220 261 G C -0.534 174.394 174.900 0.047 0.000 1.353 261 G CA -0.359 44.764 45.100 0.039 0.000 0.872 261 G HN 1.019 nan 8.290 nan 0.000 0.557 262 Q N 0.084 119.915 119.800 0.052 0.000 2.333 262 Q HA 0.384 4.725 4.340 0.003 0.000 0.299 262 Q C 0.459 176.504 176.000 0.075 0.000 1.067 262 Q CA 0.847 56.688 55.803 0.063 0.000 0.943 262 Q CB 0.207 28.980 28.738 0.059 0.000 1.233 262 Q HN 1.212 nan 8.270 nan 0.000 0.401 263 N N -0.224 118.528 118.700 0.086 0.000 3.106 263 N HA 0.199 4.941 4.740 0.003 0.000 0.253 263 N C -1.238 174.345 175.510 0.122 0.000 1.506 263 N CA -0.479 52.629 53.050 0.096 0.000 0.876 263 N CB 0.730 39.255 38.487 0.065 0.000 1.452 263 N HN 0.575 nan 8.380 nan 0.000 0.542 264 D N -2.464 118.019 120.400 0.139 0.000 2.363 264 D HA 0.297 4.938 4.640 0.003 0.000 0.214 264 D C 1.076 177.448 176.300 0.120 0.000 1.093 264 D CA 0.397 54.509 54.000 0.187 0.000 0.837 264 D CB 0.042 41.022 40.800 0.300 0.000 0.948 264 D HN 1.009 nan 8.370 nan 0.000 0.507 265 G N -0.149 108.669 108.800 0.029 0.000 2.541 265 G HA2 -0.248 3.714 3.960 0.003 0.000 0.201 265 G HA3 -0.248 3.714 3.960 0.003 0.000 0.201 265 G C 0.796 175.575 174.900 -0.202 0.000 1.026 265 G CA 0.312 45.368 45.100 -0.075 0.000 0.687 265 G HN 0.868 nan 8.290 nan 0.000 0.492 266 V N -2.335 117.460 119.914 -0.199 0.000 3.400 266 V HA 0.672 4.794 4.120 0.003 0.000 0.281 266 V C 0.195 176.220 176.094 -0.116 0.000 1.617 266 V CA 0.317 62.488 62.300 -0.216 0.000 1.044 266 V CB 0.892 32.499 31.823 -0.361 0.000 0.858 266 V HN 0.708 nan 8.190 nan 0.000 0.425 267 V N 2.416 122.291 119.914 -0.065 0.000 2.525 267 V HA 0.666 4.788 4.120 0.003 0.000 0.299 267 V C 0.392 176.533 176.094 0.078 0.000 1.034 267 V CA 0.167 62.480 62.300 0.022 0.000 0.863 267 V CB 1.855 33.716 31.823 0.064 0.000 0.999 267 V HN 0.560 nan 8.190 nan 0.000 0.423 268 S N 3.965 119.713 115.700 0.079 0.000 2.603 268 S HA 0.262 4.733 4.470 0.003 0.000 0.268 268 S C 1.144 175.811 174.600 0.112 0.000 1.317 268 S CA -0.122 58.132 58.200 0.089 0.000 1.012 268 S CB 1.190 64.437 63.200 0.077 0.000 0.926 268 S HN 0.817 nan 8.310 nan 0.000 0.539 269 K N 0.370 120.835 120.400 0.108 0.000 2.032 269 K HA -0.148 4.173 4.320 0.003 0.000 0.209 269 K C 1.930 178.602 176.600 0.120 0.000 1.048 269 K CA 1.910 58.268 56.287 0.118 0.000 0.927 269 K CB -0.775 31.781 32.500 0.094 0.000 0.712 269 K HN 0.790 nan 8.250 nan 0.000 0.441 270 c N 0.382 119.043 118.600 0.101 0.000 2.425 270 c HA -0.048 4.524 4.570 0.003 0.000 0.277 270 c C 3.043 177.208 174.090 0.125 0.000 1.280 270 c CA 1.166 57.555 56.329 0.100 0.000 1.744 270 c CB -0.863 41.695 42.510 0.080 0.000 1.989 270 c HN 0.636 nan 8.230 nan 0.000 0.491 271 S N 0.397 116.174 115.700 0.129 0.000 2.402 271 S HA -0.025 4.446 4.470 0.003 0.000 0.229 271 S C 1.893 176.628 174.600 0.224 0.000 1.021 271 S CA 1.242 59.533 58.200 0.153 0.000 0.974 271 S CB -0.207 63.062 63.200 0.114 0.000 0.800 271 S HN 0.625 nan 8.310 nan 0.000 0.484 272 A N 0.774 123.725 122.820 0.218 0.000 2.167 272 A HA 0.339 4.661 4.320 0.003 0.000 0.214 272 A C 0.682 178.469 177.584 0.338 0.000 1.151 272 A CA -0.002 52.207 52.037 0.287 0.000 0.735 272 A CB -0.370 18.766 19.000 0.227 0.000 0.802 272 A HN 0.521 nan 8.150 nan 0.000 0.467 273 L N 0.187 121.555 121.223 0.241 0.000 2.462 273 L HA 0.297 4.639 4.340 0.003 0.000 0.272 273 L C -0.334 176.611 176.870 0.125 0.000 1.166 273 L CA 0.177 55.123 54.840 0.177 0.000 0.880 273 L CB -0.102 42.029 42.059 0.120 0.000 1.142 273 L HN 0.449 nan 8.230 nan 0.000 0.473 274 Y N 2.996 123.261 120.300 -0.058 0.000 2.474 274 Y HA 0.496 5.047 4.550 0.003 0.000 0.326 274 Y C 0.433 176.310 175.900 -0.039 0.000 1.160 274 Y CA 0.078 58.072 58.100 -0.176 0.000 1.056 274 Y CB 1.313 39.498 38.460 -0.458 0.000 1.330 274 Y HN 0.758 nan 8.280 nan 0.000 0.447 275 G N 4.149 112.610 108.800 -0.565 0.000 2.594 275 G HA2 -0.371 3.591 3.960 0.003 0.000 0.297 275 G HA3 -0.371 3.591 3.960 0.003 0.000 0.297 275 G C -0.274 174.519 174.900 -0.179 0.000 1.273 275 G CA 0.441 45.253 45.100 -0.481 0.000 0.974 275 G HN 0.981 nan 8.290 nan 0.000 0.552 276 Q N 0.035 119.751 119.800 -0.140 0.000 2.324 276 Q HA 0.449 4.790 4.340 0.003 0.000 0.257 276 Q C 0.051 176.148 176.000 0.162 0.000 1.080 276 Q CA -0.538 55.267 55.803 0.004 0.000 0.907 276 Q CB 0.538 29.273 28.738 -0.004 0.000 1.274 276 Q HN 0.510 nan 8.270 nan 0.000 0.434 277 V N 7.502 127.498 119.914 0.137 0.000 2.381 277 V HA -0.041 4.081 4.120 0.003 0.000 0.257 277 V C 1.298 177.510 176.094 0.196 0.000 1.057 277 V CA 0.283 62.696 62.300 0.189 0.000 1.013 277 V CB 0.222 32.125 31.823 0.133 0.000 1.069 277 V HN 0.923 nan 8.190 nan 0.000 0.484 278 L N 3.119 124.514 121.223 0.287 0.000 2.109 278 L HA 0.060 4.401 4.340 0.003 0.000 0.207 278 L C 1.089 177.997 176.870 0.065 0.000 1.086 278 L CA 1.263 56.229 54.840 0.210 0.000 0.760 278 L CB 0.032 42.253 42.059 0.269 0.000 0.910 278 L HN 0.706 nan 8.230 nan 0.000 0.437 279 S N -2.030 113.718 115.700 0.080 0.000 2.580 279 S HA 0.287 4.758 4.470 0.003 0.000 0.281 279 S C -0.016 174.557 174.600 -0.045 0.000 1.129 279 S CA -0.141 57.964 58.200 -0.158 0.000 0.862 279 S CB 1.341 64.131 63.200 -0.683 0.000 1.090 279 S HN 0.178 nan 8.310 nan 0.000 0.451 280 T N -0.172 114.318 114.554 -0.106 0.000 3.275 280 T HA 0.314 4.666 4.350 0.003 0.000 0.298 280 T C 0.741 175.386 174.700 -0.090 0.000 0.988 280 T CA 0.069 62.169 62.100 0.000 0.000 0.936 280 T CB 0.194 69.092 68.868 0.051 0.000 1.159 280 T HN 0.291 nan 8.240 nan 0.000 0.519 281 S N 0.423 115.954 115.700 -0.283 0.000 2.517 281 S HA 0.277 4.749 4.470 0.003 0.000 0.214 281 S C -0.139 174.274 174.600 -0.312 0.000 0.991 281 S CA -0.517 57.520 58.200 -0.271 0.000 0.906 281 S CB -0.292 62.735 63.200 -0.288 0.000 0.789 281 S HN 0.572 nan 8.310 nan 0.000 0.513 282 Y N 3.240 123.340 120.300 -0.333 0.000 2.805 282 Y HA 0.034 4.587 4.550 0.005 0.000 0.331 282 Y C 1.009 176.663 175.900 -0.409 0.000 1.241 282 Y CA -0.279 57.420 58.100 -0.668 0.000 1.546 282 Y CB -0.029 37.602 38.460 -1.381 0.000 1.248 282 Y HN -0.035 nan 8.280 nan 0.000 0.559 283 K N 4.496 124.801 120.400 -0.158 0.000 2.502 283 K HA 0.069 4.390 4.320 0.003 0.000 0.244 283 K C -1.184 175.559 176.600 0.238 0.000 1.249 283 K CA -0.125 56.184 56.287 0.037 0.000 1.193 283 K CB -0.028 32.497 32.500 0.042 0.000 1.674 283 K HN 0.454 nan 8.250 nan 0.000 0.302 284 W N 1.597 122.983 121.300 0.143 0.000 2.761 284 W HA 0.182 4.845 4.660 0.005 0.000 0.340 284 W C 0.316 176.903 176.519 0.113 0.000 1.072 284 W CA -1.788 55.623 57.345 0.111 0.000 1.215 284 W CB 0.770 30.305 29.460 0.126 0.000 1.420 284 W HN 0.345 nan 8.180 nan 0.000 0.519 285 N N -0.488 118.396 118.700 0.308 0.000 2.448 285 N HA 0.097 4.839 4.740 0.003 0.000 0.274 285 N C 0.887 176.533 175.510 0.227 0.000 1.239 285 N CA -0.116 53.067 53.050 0.222 0.000 0.982 285 N CB 0.245 38.813 38.487 0.135 0.000 1.199 285 N HN 0.446 nan 8.380 nan 0.000 0.576 286 H N -0.783 118.346 119.070 0.099 0.000 2.390 286 H HA 0.037 4.594 4.556 0.002 0.000 0.298 286 H C 1.260 176.615 175.328 0.046 0.000 1.106 286 H CA 1.916 58.034 56.048 0.117 0.000 1.297 286 H CB 0.014 29.821 29.762 0.074 0.000 1.375 286 H HN 0.494 nan 8.280 nan 0.000 0.509 287 L N -0.559 120.641 121.223 -0.039 0.000 2.375 287 L HA -0.041 4.301 4.340 0.003 0.000 0.215 287 L C 1.613 178.275 176.870 -0.347 0.000 1.108 287 L CA 0.509 55.200 54.840 -0.248 0.000 0.830 287 L CB -0.146 41.799 42.059 -0.189 0.000 0.959 287 L HN 0.247 nan 8.230 nan 0.000 0.457 288 D N 0.832 121.063 120.400 -0.282 0.000 2.178 288 D HA -0.187 4.454 4.640 0.003 0.000 0.201 288 D C 1.902 177.721 176.300 -0.803 0.000 0.980 288 D CA 1.083 54.800 54.000 -0.472 0.000 0.842 288 D CB 0.076 40.634 40.800 -0.402 0.000 0.948 288 D HN 0.380 nan 8.370 nan 0.000 0.472 289 E N 0.137 119.963 120.200 -0.622 0.000 2.171 289 E HA -0.149 4.203 4.350 0.003 0.000 0.197 289 E C 1.621 177.883 176.600 -0.564 0.000 0.997 289 E CA 0.754 56.812 56.400 -0.569 0.000 0.810 289 E CB -0.077 29.553 29.700 -0.118 0.000 0.738 289 E HN 0.502 nan 8.360 nan 0.000 0.467 290 I N -2.474 117.690 120.570 -0.677 0.000 3.816 290 I HA 0.321 4.493 4.170 0.003 0.000 0.334 290 I C 0.038 175.937 176.117 -0.363 0.000 1.551 290 I CA -0.537 60.397 61.300 -0.611 0.000 1.153 290 I CB 0.184 37.526 38.000 -1.097 0.000 1.197 290 I HN -0.133 nan 8.210 nan 0.000 0.439 291 N N 2.129 120.619 118.700 -0.349 0.000 2.735 291 N HA -0.193 4.548 4.740 0.003 0.000 0.248 291 N C -0.563 174.824 175.510 -0.204 0.000 1.083 291 N CA 0.944 53.868 53.050 -0.210 0.000 0.703 291 N CB -0.463 38.013 38.487 -0.018 0.000 1.005 291 N HN 0.644 nan 8.380 nan 0.000 0.550 292 Q N -0.153 119.460 119.800 -0.310 0.000 2.351 292 Q HA 0.465 4.807 4.340 0.003 0.000 0.273 292 Q C 0.096 175.931 176.000 -0.275 0.000 1.077 292 Q CA -0.795 54.812 55.803 -0.327 0.000 0.843 292 Q CB 1.336 29.857 28.738 -0.362 0.000 1.367 292 Q HN 0.294 nan 8.270 nan 0.000 0.449 293 L N 2.149 123.220 121.223 -0.253 0.000 2.319 293 L HA 0.219 4.561 4.340 0.003 0.000 0.280 293 L C 0.567 177.196 176.870 -0.402 0.000 1.099 293 L CA -0.228 54.428 54.840 -0.307 0.000 0.828 293 L CB 0.103 42.024 42.059 -0.231 0.000 1.150 293 L HN 0.628 nan 8.230 nan 0.000 0.442 294 L N 4.487 125.292 121.223 -0.697 0.000 3.737 294 L HA -0.290 4.052 4.340 0.003 0.000 0.418 294 L C 1.154 177.608 176.870 -0.694 0.000 1.216 294 L CA 0.626 54.804 54.840 -1.102 0.000 0.915 294 L CB -2.054 39.660 42.059 -0.576 0.000 1.834 294 L HN 1.128 nan 8.230 nan 0.000 0.943 295 G N -2.194 106.322 108.800 -0.474 0.000 2.179 295 G HA2 -0.272 3.690 3.960 0.003 0.000 0.260 295 G HA3 -0.272 3.690 3.960 0.003 0.000 0.260 295 G C 0.204 175.034 174.900 -0.116 0.000 0.977 295 G CA 0.032 45.057 45.100 -0.125 0.000 0.641 295 G HN 0.381 nan 8.290 nan 0.000 0.533 296 V N 1.998 121.816 119.914 -0.160 0.000 2.498 296 V HA 0.685 4.807 4.120 0.003 0.000 0.279 296 V C 0.738 176.770 176.094 -0.103 0.000 1.048 296 V CA 0.415 62.649 62.300 -0.110 0.000 0.967 296 V CB 1.057 32.815 31.823 -0.109 0.000 0.988 296 V HN 0.784 nan 8.190 nan 0.000 0.473 297 R N 3.129 123.591 120.500 -0.063 0.000 2.739 297 R HA 0.742 5.083 4.340 0.003 0.000 0.271 297 R C 0.056 176.355 176.300 -0.001 0.000 1.010 297 R CA -0.727 55.348 56.100 -0.041 0.000 0.897 297 R CB 1.466 31.739 30.300 -0.046 0.000 1.236 297 R HN 0.710 nan 8.270 nan 0.000 0.466 298 G N -0.087 108.727 108.800 0.024 0.000 2.664 298 G HA2 0.286 4.247 3.960 0.003 0.000 0.242 298 G HA3 0.286 4.247 3.960 0.003 0.000 0.242 298 G C 0.893 175.818 174.900 0.042 0.000 1.225 298 G CA -0.186 44.930 45.100 0.026 0.000 0.849 298 G HN 0.783 nan 8.290 nan 0.000 0.581 299 A N 0.641 123.476 122.820 0.026 0.000 2.019 299 A HA -0.076 4.245 4.320 0.003 0.000 0.219 299 A C 1.996 179.606 177.584 0.044 0.000 1.164 299 A CA 1.421 53.475 52.037 0.028 0.000 0.644 299 A CB -0.159 18.849 19.000 0.013 0.000 0.805 299 A HN 0.555 nan 8.150 nan 0.000 0.449 300 N N -0.057 118.673 118.700 0.051 0.000 2.280 300 N HA 0.205 4.946 4.740 0.003 0.000 0.192 300 N C 0.316 175.885 175.510 0.098 0.000 1.109 300 N CA 0.718 53.801 53.050 0.056 0.000 0.855 300 N CB 0.033 38.541 38.487 0.035 0.000 0.974 300 N HN 0.414 nan 8.380 nan 0.000 0.482 301 A N 1.023 123.937 122.820 0.156 0.000 2.362 301 A HA 0.299 4.621 4.320 0.003 0.000 0.276 301 A C 0.256 178.040 177.584 0.333 0.000 1.153 301 A CA -0.374 51.848 52.037 0.309 0.000 0.813 301 A CB 0.492 19.722 19.000 0.383 0.000 1.081 301 A HN 0.072 nan 8.150 nan 0.000 0.507 302 E N 0.947 121.386 120.200 0.399 0.000 2.409 302 E HA 0.158 4.509 4.350 0.003 0.000 0.257 302 E C -0.209 176.673 176.600 0.470 0.000 1.150 302 E CA 0.063 56.668 56.400 0.342 0.000 0.942 302 E CB 0.475 30.290 29.700 0.191 0.000 0.979 302 E HN 0.612 nan 8.360 nan 0.000 0.447 303 D N 1.885 122.441 120.400 0.260 0.000 2.338 303 D HA 0.032 4.674 4.640 0.003 0.000 0.255 303 D C -1.699 174.703 176.300 0.170 0.000 1.237 303 D CA -2.050 52.045 54.000 0.159 0.000 0.883 303 D CB 0.885 41.741 40.800 0.094 0.000 1.087 303 D HN 0.107 nan 8.370 nan 0.000 0.485 304 P HA -0.110 nan 4.420 nan 0.000 0.222 304 P C 1.482 178.778 177.300 -0.006 0.000 1.153 304 P CA 0.288 63.283 63.100 -0.175 0.000 0.798 304 P CB 0.458 31.748 31.700 -0.684 0.000 0.796 305 V N 1.179 121.101 119.914 0.014 0.000 2.307 305 V HA -0.199 3.922 4.120 0.003 0.000 0.245 305 V C 2.881 179.025 176.094 0.084 0.000 1.045 305 V CA 2.251 64.587 62.300 0.059 0.000 1.024 305 V CB -1.751 30.098 31.823 0.044 0.000 0.651 305 V HN 0.101 nan 8.190 nan 0.000 0.449 306 A N -0.261 122.603 122.820 0.073 0.000 1.933 306 A HA -0.141 4.180 4.320 0.003 0.000 0.218 306 A C 2.395 180.033 177.584 0.091 0.000 1.175 306 A CA 1.968 54.052 52.037 0.079 0.000 0.628 306 A CB -0.642 18.396 19.000 0.062 0.000 0.814 306 A HN 0.329 nan 8.150 nan 0.000 0.444 307 V N 0.155 120.110 119.914 0.070 0.000 2.295 307 V HA -0.259 3.863 4.120 0.003 0.000 0.246 307 V C 2.409 178.520 176.094 0.028 0.000 1.049 307 V CA 2.056 64.341 62.300 -0.025 0.000 1.024 307 V CB -0.620 31.113 31.823 -0.150 0.000 0.648 307 V HN 0.580 nan 8.190 nan 0.000 0.447 308 I N -0.491 120.187 120.570 0.180 0.000 2.315 308 I HA -0.225 3.946 4.170 0.003 0.000 0.248 308 I C 2.735 179.000 176.117 0.248 0.000 1.117 308 I CA 1.527 63.024 61.300 0.328 0.000 1.404 308 I CB -0.424 37.780 38.000 0.339 0.000 1.071 308 I HN 0.213 nan 8.210 nan 0.000 0.419 309 R N 0.595 121.209 120.500 0.190 0.000 2.073 309 R HA -0.154 4.188 4.340 0.003 0.000 0.234 309 R C 2.244 178.679 176.300 0.226 0.000 1.134 309 R CA 2.030 58.253 56.100 0.204 0.000 0.952 309 R CB -0.305 30.125 30.300 0.215 0.000 0.850 309 R HN 0.236 nan 8.270 nan 0.000 0.433 310 T N -0.282 114.411 114.554 0.231 0.000 2.833 310 T HA -0.169 4.183 4.350 0.003 0.000 0.269 310 T C 1.441 176.180 174.700 0.066 0.000 1.054 310 T CA 1.711 63.923 62.100 0.187 0.000 1.135 310 T CB -0.393 68.568 68.868 0.156 0.000 0.869 310 T HN 0.450 nan 8.240 nan 0.000 0.466 311 H N 1.280 120.353 119.070 0.004 0.000 2.389 311 H HA 0.229 4.786 4.556 0.003 0.000 0.299 311 H C 2.194 177.500 175.328 -0.037 0.000 1.081 311 H CA 1.210 57.255 56.048 -0.004 0.000 1.345 311 H CB -0.498 29.370 29.762 0.177 0.000 1.393 311 H HN 0.299 nan 8.280 nan 0.000 0.520 312 A N 0.348 123.124 122.820 -0.074 0.000 1.902 312 A HA -0.246 4.075 4.320 0.003 0.000 0.217 312 A C 2.350 179.782 177.584 -0.253 0.000 1.181 312 A CA 1.890 53.836 52.037 -0.151 0.000 0.623 312 A CB -0.795 18.177 19.000 -0.047 0.000 0.818 312 A HN 0.624 nan 8.150 nan 0.000 0.443 313 N N -0.424 118.067 118.700 -0.348 0.000 2.120 313 N HA -0.195 4.546 4.740 0.003 0.000 0.188 313 N C 1.906 177.232 175.510 -0.307 0.000 1.024 313 N CA 1.677 54.423 53.050 -0.506 0.000 0.852 313 N CB -0.292 37.562 38.487 -1.055 0.000 1.003 313 N HN 0.521 nan 8.380 nan 0.000 0.424 314 R N 0.172 120.522 120.500 -0.251 0.000 2.091 314 R HA -0.080 4.261 4.340 0.003 0.000 0.238 314 R C 1.994 178.177 176.300 -0.195 0.000 1.136 314 R CA 1.272 57.265 56.100 -0.179 0.000 0.959 314 R CB -0.330 29.881 30.300 -0.147 0.000 0.856 314 R HN 0.301 nan 8.270 nan 0.000 0.437 315 L N 0.826 121.855 121.223 -0.322 0.000 2.046 315 L HA -0.179 4.163 4.340 0.003 0.000 0.208 315 L C 2.790 179.606 176.870 -0.090 0.000 1.077 315 L CA 1.658 56.379 54.840 -0.198 0.000 0.747 315 L CB -0.511 41.404 42.059 -0.240 0.000 0.896 315 L HN 0.286 nan 8.230 nan 0.000 0.432 316 K N 0.842 121.163 120.400 -0.130 0.000 2.026 316 K HA -0.190 4.132 4.320 0.003 0.000 0.208 316 K C 2.131 178.688 176.600 -0.072 0.000 1.048 316 K CA 1.431 57.656 56.287 -0.104 0.000 0.929 316 K CB -0.131 32.283 32.500 -0.144 0.000 0.713 316 K HN 0.239 nan 8.250 nan 0.000 0.439 317 L N 0.414 121.591 121.223 -0.078 0.000 2.191 317 L HA -0.114 4.227 4.340 0.003 0.000 0.212 317 L C 2.394 179.264 176.870 0.001 0.000 1.103 317 L CA 0.990 55.807 54.840 -0.038 0.000 0.769 317 L CB -0.391 41.645 42.059 -0.037 0.000 0.908 317 L HN 0.294 nan 8.230 nan 0.000 0.438 318 A N -0.574 122.259 122.820 0.021 0.000 2.208 318 A HA 0.268 4.590 4.320 0.003 0.000 0.209 318 A C 1.754 179.377 177.584 0.065 0.000 1.161 318 A CA 0.832 52.911 52.037 0.070 0.000 0.782 318 A CB -0.298 18.788 19.000 0.143 0.000 0.816 318 A HN 0.524 nan 8.150 nan 0.000 0.477 319 G N -1.546 107.275 108.800 0.035 0.000 2.159 319 G HA2 -0.120 3.841 3.960 0.003 0.000 0.227 319 G HA3 -0.120 3.841 3.960 0.003 0.000 0.227 319 G C 0.372 175.304 174.900 0.054 0.000 0.986 319 G CA 0.583 45.701 45.100 0.031 0.000 0.651 319 G HN 1.659 nan 8.290 nan 0.000 0.523 320 V N 0.000 119.965 119.914 0.085 0.000 2.409 320 V HA 0.000 4.122 4.120 0.003 0.000 0.244 320 V CA 0.000 62.414 62.300 0.190 0.000 1.235 320 V CB 0.000 31.989 31.823 0.277 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556