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 1cj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDEVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.679 32.600 0.131 0.000 1.302 2 K N 0.643 121.081 120.400 0.063 0.000 2.542 2 K HA 0.826 5.146 4.320 0.000 0.000 0.259 2 K C -1.777 174.856 176.600 0.055 0.000 0.932 2 K CA -0.240 56.081 56.287 0.058 0.000 0.820 2 K CB 2.953 35.476 32.500 0.038 0.000 1.345 2 K HN 0.797 nan 8.250 nan 0.000 0.432 3 T N 0.513 115.103 114.554 0.060 0.000 2.671 3 T HA 0.227 4.577 4.350 0.000 0.000 0.300 3 T C -0.257 174.480 174.700 0.063 0.000 1.238 3 T CA -0.311 61.819 62.100 0.051 0.000 1.020 3 T CB 1.769 70.668 68.868 0.051 0.000 1.503 3 T HN 0.666 nan 8.240 nan 0.000 0.497 4 Q N -0.309 119.523 119.800 0.053 0.000 2.178 4 Q HA 0.322 4.662 4.340 0.000 0.000 0.195 4 Q C -0.111 176.007 176.000 0.197 0.000 0.960 4 Q CA 0.678 56.542 55.803 0.102 0.000 0.843 4 Q CB 0.494 29.186 28.738 -0.077 0.000 0.927 4 Q HN 0.345 nan 8.270 nan 0.000 0.487 5 V N 1.287 121.289 119.914 0.146 0.000 2.407 5 V HA 0.519 4.639 4.120 0.000 0.000 0.291 5 V C -0.762 175.398 176.094 0.110 0.000 1.018 5 V CA -0.776 61.636 62.300 0.188 0.000 0.842 5 V CB 1.245 33.177 31.823 0.182 0.000 0.996 5 V HN 0.218 nan 8.190 nan 0.000 0.426 6 A N 6.660 129.546 122.820 0.110 0.000 2.301 6 A HA 0.842 5.162 4.320 0.000 0.000 0.298 6 A C -0.453 177.156 177.584 0.042 0.000 1.185 6 A CA -0.317 51.754 52.037 0.056 0.000 0.830 6 A CB 0.283 19.318 19.000 0.058 0.000 1.112 6 A HN 0.789 nan 8.150 nan 0.000 0.508 7 I N 3.898 124.466 120.570 -0.004 0.000 2.418 7 I HA 0.243 4.413 4.170 0.000 0.000 0.287 7 I C -0.809 175.274 176.117 -0.057 0.000 1.008 7 I CA -0.626 60.665 61.300 -0.015 0.000 1.104 7 I CB 1.596 39.584 38.000 -0.019 0.000 1.264 7 I HN 0.398 nan 8.210 nan 0.000 0.438 8 I N 5.468 126.012 120.570 -0.043 0.000 2.301 8 I HA 0.524 4.694 4.170 0.000 0.000 0.292 8 I C 0.726 176.809 176.117 -0.056 0.000 1.046 8 I CA -0.298 60.963 61.300 -0.064 0.000 1.282 8 I CB -0.037 37.935 38.000 -0.047 0.000 1.409 8 I HN 0.825 nan 8.210 nan 0.000 0.484 9 G N 4.749 113.501 108.800 -0.080 0.000 3.233 9 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 9 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 9 G C -0.286 174.578 174.900 -0.061 0.000 1.153 9 G CA -0.409 44.656 45.100 -0.058 0.000 0.853 9 G HN 0.953 nan 8.290 nan 0.000 0.582 10 A N 1.720 124.506 122.820 -0.057 0.000 3.003 10 A HA 0.777 5.097 4.320 0.000 0.000 0.301 10 A C 1.351 178.952 177.584 0.029 0.000 1.280 10 A CA 1.087 53.102 52.037 -0.036 0.000 0.973 10 A CB -0.243 18.703 19.000 -0.090 0.000 1.110 10 A HN 2.073 nan 8.150 nan 0.000 0.590 11 G N 0.180 108.992 108.800 0.021 0.000 2.510 11 G HA2 0.449 4.409 3.960 0.000 0.000 0.280 11 G HA3 0.449 4.409 3.960 0.000 0.000 0.280 11 G C -0.843 174.074 174.900 0.029 0.000 1.386 11 G CA -0.759 44.360 45.100 0.033 0.000 1.047 11 G HN 0.135 nan 8.290 nan 0.000 0.527 12 P HA -0.094 nan 4.420 nan 0.000 0.215 12 P C 1.959 179.277 177.300 0.030 0.000 1.153 12 P CA 1.562 64.681 63.100 0.032 0.000 0.853 12 P CB 0.055 31.778 31.700 0.037 0.000 0.788 13 S N 0.348 116.067 115.700 0.032 0.000 2.359 13 S HA -0.132 4.338 4.470 0.000 0.000 0.222 13 S C 2.363 176.976 174.600 0.022 0.000 1.038 13 S CA 1.873 60.094 58.200 0.034 0.000 1.051 13 S CB -1.527 61.694 63.200 0.036 0.000 0.944 13 S HN 0.333 nan 8.310 nan 0.000 0.433 14 G N 1.500 110.306 108.800 0.011 0.000 2.446 14 G HA2 -0.167 3.794 3.960 0.000 0.000 0.217 14 G HA3 -0.167 3.794 3.960 0.000 0.000 0.217 14 G C 1.373 176.266 174.900 -0.011 0.000 1.168 14 G CA 0.850 45.947 45.100 -0.004 0.000 0.771 14 G HN 0.434 nan 8.290 nan 0.000 0.551 15 L N -0.398 120.821 121.223 -0.007 0.000 2.083 15 L HA -0.027 4.313 4.340 0.000 0.000 0.209 15 L C 2.685 179.547 176.870 -0.012 0.000 1.083 15 L CA 0.451 55.286 54.840 -0.009 0.000 0.752 15 L CB -0.405 41.659 42.059 0.010 0.000 0.899 15 L HN 0.220 nan 8.230 nan 0.000 0.433 16 L N -0.298 120.923 121.223 -0.004 0.000 2.027 16 L HA -0.176 4.164 4.340 0.000 0.000 0.206 16 L C 2.283 179.128 176.870 -0.041 0.000 1.074 16 L CA 1.571 56.402 54.840 -0.016 0.000 0.745 16 L CB -0.558 41.505 42.059 0.006 0.000 0.898 16 L HN 0.124 nan 8.230 nan 0.000 0.433 17 L N -0.151 121.062 121.223 -0.018 0.000 2.046 17 L HA -0.008 4.332 4.340 0.000 0.000 0.208 17 L C 2.302 179.160 176.870 -0.020 0.000 1.077 17 L CA 2.142 56.973 54.840 -0.015 0.000 0.747 17 L CB -1.457 40.612 42.059 0.018 0.000 0.896 17 L HN 0.300 nan 8.230 nan 0.000 0.432 18 G N -1.498 107.294 108.800 -0.014 0.000 2.422 18 G HA2 -0.326 3.635 3.960 0.000 0.000 0.218 18 G HA3 -0.326 3.635 3.960 0.000 0.000 0.218 18 G C 1.511 176.409 174.900 -0.004 0.000 1.146 18 G CA 0.823 45.919 45.100 -0.006 0.000 0.769 18 G HN 0.464 nan 8.290 nan 0.000 0.547 19 Q N 0.079 119.860 119.800 -0.032 0.000 2.079 19 Q HA 0.112 4.452 4.340 0.000 0.000 0.200 19 Q C 2.513 178.486 176.000 -0.045 0.000 0.974 19 Q CA 0.983 56.770 55.803 -0.028 0.000 0.840 19 Q CB -0.401 28.313 28.738 -0.040 0.000 0.898 19 Q HN 0.498 nan 8.270 nan 0.000 0.430 20 L N -0.549 120.577 121.223 -0.161 0.000 2.017 20 L HA -0.176 4.164 4.340 0.000 0.000 0.208 20 L C 2.318 179.073 176.870 -0.191 0.000 1.073 20 L CA 0.986 55.602 54.840 -0.375 0.000 0.745 20 L CB -0.495 41.039 42.059 -0.874 0.000 0.894 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 L N -1.019 120.181 121.223 -0.037 0.000 2.012 21 L HA -0.299 4.041 4.340 0.000 0.000 0.210 21 L C 2.693 179.613 176.870 0.083 0.000 1.073 21 L CA 1.554 56.463 54.840 0.115 0.000 0.748 21 L CB -0.724 41.394 42.059 0.098 0.000 0.891 21 L HN 0.334 nan 8.230 nan 0.000 0.431 22 H N 0.356 119.416 119.070 -0.017 0.000 2.319 22 H HA -0.178 4.378 4.556 0.000 0.000 0.297 22 H C 2.249 177.572 175.328 -0.008 0.000 1.097 22 H CA 1.695 57.732 56.048 -0.018 0.000 1.285 22 H CB 0.197 29.946 29.762 -0.023 0.000 1.368 22 H HN -0.009 nan 8.280 nan 0.000 0.495 23 K N 0.084 120.525 120.400 0.068 0.000 2.103 23 K HA -0.036 4.284 4.320 0.000 0.000 0.207 23 K C 2.037 178.635 176.600 -0.003 0.000 1.048 23 K CA 1.061 57.359 56.287 0.018 0.000 0.930 23 K CB -0.432 32.083 32.500 0.026 0.000 0.716 23 K HN 0.434 nan 8.250 nan 0.000 0.444 24 A N -0.103 122.744 122.820 0.046 0.000 2.238 24 A HA 0.251 4.571 4.320 0.000 0.000 0.208 24 A C 1.320 178.898 177.584 -0.010 0.000 1.177 24 A CA 1.052 53.132 52.037 0.071 0.000 0.804 24 A CB -0.229 18.896 19.000 0.207 0.000 0.823 24 A HN 0.396 nan 8.150 nan 0.000 0.482 25 G N -1.066 107.681 108.800 -0.088 0.000 2.175 25 G HA2 -0.211 3.750 3.960 0.000 0.000 0.244 25 G HA3 -0.211 3.750 3.960 0.000 0.000 0.244 25 G C 0.065 174.874 174.900 -0.151 0.000 0.982 25 G CA 0.182 45.200 45.100 -0.135 0.000 0.641 25 G HN 0.470 nan 8.290 nan 0.000 0.527 26 I N 2.275 122.762 120.570 -0.138 0.000 2.304 26 I HA 0.269 4.439 4.170 0.000 0.000 0.291 26 I C -0.298 175.740 176.117 -0.131 0.000 1.018 26 I CA -0.881 60.288 61.300 -0.218 0.000 1.260 26 I CB 0.856 38.703 38.000 -0.256 0.000 1.390 26 I HN -0.046 nan 8.210 nan 0.000 0.475 27 D N 6.124 126.445 120.400 -0.132 0.000 2.424 27 D HA 0.150 4.790 4.640 0.000 0.000 0.244 27 D C -0.404 175.895 176.300 -0.003 0.000 1.134 27 D CA 0.338 54.319 54.000 -0.031 0.000 0.881 27 D CB 0.776 41.562 40.800 -0.024 0.000 1.191 27 D HN 0.646 nan 8.370 nan 0.000 0.445 28 N N -1.105 117.621 118.700 0.044 0.000 2.331 28 N HA 0.533 5.273 4.740 0.000 0.000 0.280 28 N C -1.727 173.794 175.510 0.018 0.000 1.155 28 N CA -0.925 52.147 53.050 0.036 0.000 0.822 28 N CB 1.482 39.992 38.487 0.039 0.000 1.619 28 N HN 0.039 nan 8.380 nan 0.000 0.476 29 V N 1.558 121.472 119.914 -0.001 0.000 2.540 29 V HA 0.497 4.617 4.120 0.000 0.000 0.302 29 V C -0.330 175.716 176.094 -0.080 0.000 1.035 29 V CA -0.682 61.594 62.300 -0.039 0.000 0.873 29 V CB 1.390 33.194 31.823 -0.031 0.000 0.992 29 V HN 0.688 nan 8.190 nan 0.000 0.428 30 I N 5.216 125.709 120.570 -0.129 0.000 2.377 30 I HA 0.401 4.571 4.170 0.000 0.000 0.293 30 I C -1.139 174.818 176.117 -0.266 0.000 0.987 30 I CA -0.712 60.483 61.300 -0.174 0.000 1.185 30 I CB 1.795 39.686 38.000 -0.181 0.000 1.341 30 I HN 0.299 nan 8.210 nan 0.000 0.455 31 L N 6.215 127.276 121.223 -0.269 0.000 2.298 31 L HA 0.411 4.751 4.340 0.000 0.000 0.284 31 L C -0.251 176.459 176.870 -0.267 0.000 1.013 31 L CA -0.362 54.274 54.840 -0.340 0.000 0.824 31 L CB 1.207 43.034 42.059 -0.387 0.000 1.221 31 L HN 0.482 nan 8.230 nan 0.000 0.418 32 E N 2.415 122.438 120.200 -0.295 0.000 2.199 32 E HA 0.418 4.768 4.350 0.000 0.000 0.269 32 E C 0.632 177.191 176.600 -0.067 0.000 0.899 32 E CA -0.435 55.856 56.400 -0.183 0.000 0.772 32 E CB 1.546 31.094 29.700 -0.254 0.000 1.155 32 E HN 0.400 nan 8.360 nan 0.000 0.408 33 R N 1.885 122.377 120.500 -0.012 0.000 2.073 33 R HA -0.004 4.336 4.340 0.000 0.000 0.229 33 R C 0.505 176.843 176.300 0.064 0.000 1.120 33 R CA 1.109 57.223 56.100 0.023 0.000 0.967 33 R CB 0.203 30.513 30.300 0.017 0.000 0.862 33 R HN 0.609 nan 8.270 nan 0.000 0.436 34 Q N -0.132 119.721 119.800 0.089 0.000 2.177 34 Q HA 0.121 4.461 4.340 0.000 0.000 0.183 34 Q C 0.194 176.294 176.000 0.167 0.000 1.040 34 Q CA 0.075 55.938 55.803 0.101 0.000 1.089 34 Q CB 0.559 29.343 28.738 0.077 0.000 1.130 34 Q HN 0.183 nan 8.270 nan 0.000 0.575 35 T N -3.272 111.328 114.554 0.078 0.000 2.927 35 T HA 0.306 4.656 4.350 0.000 0.000 0.281 35 T C -2.045 172.570 174.700 -0.141 0.000 0.998 35 T CA -1.902 60.186 62.100 -0.020 0.000 1.019 35 T CB 1.145 69.983 68.868 -0.050 0.000 1.061 35 T HN 0.104 nan 8.240 nan 0.000 0.518 36 P HA -0.078 nan 4.420 nan 0.000 0.216 36 P C 0.585 177.773 177.300 -0.187 0.000 1.150 36 P CA 1.207 64.017 63.100 -0.482 0.000 0.843 36 P CB -0.077 31.253 31.700 -0.617 0.000 0.787 37 D N -0.525 119.787 120.400 -0.146 0.000 2.097 37 D HA -0.160 4.480 4.640 0.000 0.000 0.195 37 D C 1.841 178.113 176.300 -0.047 0.000 0.989 37 D CA 1.036 54.987 54.000 -0.081 0.000 0.827 37 D CB -0.575 40.184 40.800 -0.067 0.000 0.966 37 D HN 0.310 nan 8.370 nan 0.000 0.456 38 E N 0.426 120.605 120.200 -0.034 0.000 2.110 38 E HA -0.127 4.223 4.350 0.000 0.000 0.193 38 E C 2.187 178.788 176.600 0.003 0.000 0.988 38 E CA 0.630 57.025 56.400 -0.009 0.000 0.804 38 E CB 0.030 29.732 29.700 0.004 0.000 0.745 38 E HN 0.135 nan 8.360 nan 0.000 0.458 39 V N 1.148 121.069 119.914 0.012 0.000 2.358 39 V HA -0.205 3.915 4.120 0.000 0.000 0.246 39 V C 2.040 178.140 176.094 0.010 0.000 1.047 39 V CA 1.118 63.437 62.300 0.031 0.000 1.035 39 V CB -0.242 31.627 31.823 0.076 0.000 0.658 39 V HN 0.230 nan 8.190 nan 0.000 0.452 40 L N 1.081 122.298 121.223 -0.011 0.000 2.465 40 L HA 0.096 4.436 4.340 0.000 0.000 0.224 40 L C 2.305 179.162 176.870 -0.021 0.000 1.145 40 L CA 1.722 56.550 54.840 -0.020 0.000 0.834 40 L CB -1.406 40.633 42.059 -0.034 0.000 0.944 40 L HN 0.345 nan 8.230 nan 0.000 0.451 41 G N -0.959 107.831 108.800 -0.016 0.000 2.572 41 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 41 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 41 G C 0.868 175.761 174.900 -0.012 0.000 1.133 41 G CA -0.317 44.774 45.100 -0.016 0.000 0.791 41 G HN 0.273 nan 8.290 nan 0.000 0.538 42 R N 0.742 121.239 120.500 -0.004 0.000 2.351 42 R HA 0.205 4.546 4.340 0.000 0.000 0.318 42 R C 0.774 177.072 176.300 -0.003 0.000 1.055 42 R CA -0.635 55.467 56.100 0.003 0.000 0.968 42 R CB 0.974 31.282 30.300 0.013 0.000 0.974 42 R HN 0.026 nan 8.270 nan 0.000 0.439 43 I N 2.444 123.014 120.570 -0.000 0.000 2.130 43 I HA -0.142 4.028 4.170 0.000 0.000 0.234 43 I C 1.628 177.756 176.117 0.019 0.000 1.067 43 I CA 1.081 62.379 61.300 -0.004 0.000 1.339 43 I CB -0.822 37.171 38.000 -0.011 0.000 1.073 43 I HN 0.738 nan 8.210 nan 0.000 0.405 44 R N -0.407 120.126 120.500 0.055 0.000 3.910 44 R HA -0.240 4.100 4.340 0.000 0.000 0.415 44 R C 0.662 177.020 176.300 0.097 0.000 0.241 44 R CA 1.006 57.152 56.100 0.076 0.000 1.327 44 R CB -1.977 28.349 30.300 0.043 0.000 1.012 44 R HN 0.457 nan 8.270 nan 0.000 0.557 45 A N 0.172 123.032 122.820 0.066 0.000 2.507 45 A HA 0.399 4.719 4.320 0.000 0.000 0.235 45 A C 1.221 178.838 177.584 0.054 0.000 1.070 45 A CA 0.857 52.935 52.037 0.068 0.000 0.768 45 A CB 0.234 19.261 19.000 0.046 0.000 1.011 45 A HN 0.784 nan 8.150 nan 0.000 0.502 46 G N -0.466 108.376 108.800 0.070 0.000 2.578 46 G HA2 0.399 4.359 3.960 0.000 0.000 0.184 46 G HA3 0.399 4.359 3.960 0.000 0.000 0.184 46 G C -0.247 174.680 174.900 0.046 0.000 1.289 46 G CA 0.478 45.605 45.100 0.044 0.000 0.847 46 G HN 0.771 nan 8.290 nan 0.000 0.880 47 V N 2.612 122.565 119.914 0.065 0.000 2.398 47 V HA 0.596 4.716 4.120 0.000 0.000 0.286 47 V C -0.420 175.701 176.094 0.044 0.000 1.026 47 V CA -0.561 61.772 62.300 0.055 0.000 0.868 47 V CB 1.424 33.303 31.823 0.094 0.000 0.982 47 V HN 0.156 nan 8.190 nan 0.000 0.443 48 L N 3.931 125.183 121.223 0.048 0.000 2.341 48 L HA 0.608 4.948 4.340 0.000 0.000 0.278 48 L C 0.152 177.045 176.870 0.039 0.000 1.005 48 L CA -0.641 54.230 54.840 0.052 0.000 0.818 48 L CB 2.035 44.142 42.059 0.081 0.000 1.259 48 L HN 0.579 nan 8.230 nan 0.000 0.418 49 E N 0.833 121.053 120.200 0.034 0.000 2.374 49 E HA 0.002 4.352 4.350 0.000 0.000 0.260 49 E C 0.217 176.839 176.600 0.037 0.000 1.101 49 E CA -0.351 56.069 56.400 0.032 0.000 0.907 49 E CB 1.151 30.880 29.700 0.048 0.000 1.014 49 E HN 0.430 nan 8.360 nan 0.000 0.427 50 Q N 1.563 121.375 119.800 0.021 0.000 2.181 50 Q HA -0.132 4.208 4.340 0.000 0.000 0.205 50 Q C 1.819 177.791 176.000 -0.046 0.000 0.980 50 Q CA 2.163 57.962 55.803 -0.007 0.000 0.862 50 Q CB -0.595 28.134 28.738 -0.015 0.000 0.905 50 Q HN 0.786 nan 8.270 nan 0.000 0.429 51 G N 0.344 109.108 108.800 -0.060 0.000 2.440 51 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 51 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 51 G C 1.458 176.328 174.900 -0.050 0.000 1.154 51 G CA 1.091 46.059 45.100 -0.219 0.000 0.767 51 G HN 0.498 nan 8.290 nan 0.000 0.552 52 M N 0.267 119.918 119.600 0.084 0.000 2.156 52 M HA 0.051 4.531 4.480 0.000 0.000 0.264 52 M C 2.451 178.777 176.300 0.043 0.000 1.067 52 M CA 1.184 56.543 55.300 0.099 0.000 1.131 52 M CB -0.132 32.531 32.600 0.104 0.000 1.368 52 M HN 0.002 nan 8.290 nan 0.000 0.416 53 V N 1.163 121.089 119.914 0.021 0.000 2.287 53 V HA -0.318 3.802 4.120 0.000 0.000 0.248 53 V C 1.897 177.980 176.094 -0.020 0.000 1.053 53 V CA 2.292 64.592 62.300 -0.000 0.000 1.027 53 V CB -1.061 30.758 31.823 -0.007 0.000 0.646 53 V HN 0.503 nan 8.190 nan 0.000 0.447 54 D N -0.454 119.921 120.400 -0.040 0.000 2.178 54 D HA -0.114 4.526 4.640 0.000 0.000 0.202 54 D C 1.925 178.203 176.300 -0.037 0.000 0.974 54 D CA 0.866 54.834 54.000 -0.053 0.000 0.841 54 D CB -0.186 40.558 40.800 -0.094 0.000 0.953 54 D HN 0.316 nan 8.370 nan 0.000 0.478 55 L N 0.494 121.705 121.223 -0.020 0.000 2.141 55 L HA -0.036 4.304 4.340 0.000 0.000 0.209 55 L C 2.146 179.012 176.870 -0.006 0.000 1.094 55 L CA 1.078 55.921 54.840 0.006 0.000 0.763 55 L CB -0.323 41.775 42.059 0.064 0.000 0.908 55 L HN -0.001 nan 8.230 nan 0.000 0.437 56 L N -1.190 120.034 121.223 0.001 0.000 2.156 56 L HA -0.151 4.189 4.340 0.000 0.000 0.208 56 L C 2.680 179.541 176.870 -0.015 0.000 1.095 56 L CA 1.001 55.840 54.840 -0.001 0.000 0.770 56 L CB -0.434 41.633 42.059 0.013 0.000 0.914 56 L HN 0.253 nan 8.230 nan 0.000 0.439 57 R N 0.486 120.974 120.500 -0.020 0.000 2.092 57 R HA -0.209 4.131 4.340 0.000 0.000 0.231 57 R C 2.201 178.490 176.300 -0.018 0.000 1.119 57 R CA 1.598 57.685 56.100 -0.022 0.000 0.970 57 R CB -0.032 30.253 30.300 -0.025 0.000 0.864 57 R HN 0.367 nan 8.270 nan 0.000 0.440 58 E N -0.197 119.991 120.200 -0.019 0.000 2.106 58 E HA -0.133 4.217 4.350 0.000 0.000 0.192 58 E C 1.420 177.999 176.600 -0.035 0.000 0.984 58 E CA 1.056 57.446 56.400 -0.016 0.000 0.806 58 E CB -0.052 29.644 29.700 -0.007 0.000 0.750 58 E HN 0.452 nan 8.360 nan 0.000 0.458 59 A N 0.150 122.940 122.820 -0.051 0.000 2.206 59 A HA 0.182 4.503 4.320 0.000 0.000 0.211 59 A C 1.742 179.310 177.584 -0.027 0.000 1.158 59 A CA 0.946 52.946 52.037 -0.061 0.000 0.761 59 A CB -0.591 18.369 19.000 -0.067 0.000 0.801 59 A HN 0.505 nan 8.150 nan 0.000 0.473 60 G N -1.318 107.472 108.800 -0.017 0.000 2.143 60 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 60 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 60 G C 0.446 175.343 174.900 -0.004 0.000 0.991 60 G CA 0.680 45.776 45.100 -0.006 0.000 0.689 60 G HN 1.748 nan 8.290 nan 0.000 0.522 61 V N -1.888 118.023 119.914 -0.005 0.000 2.592 61 V HA 0.631 4.751 4.120 0.000 0.000 0.278 61 V C 0.506 176.599 176.094 -0.002 0.000 1.087 61 V CA 0.239 62.541 62.300 0.004 0.000 1.282 61 V CB 0.725 32.557 31.823 0.016 0.000 1.543 61 V HN 0.314 nan 8.190 nan 0.000 0.606 62 D N 0.340 120.727 120.400 -0.021 0.000 2.500 62 D HA 0.028 4.669 4.640 0.000 0.000 0.217 62 D C 1.522 177.777 176.300 -0.074 0.000 1.159 62 D CA -0.245 53.724 54.000 -0.053 0.000 0.828 62 D CB 0.381 41.151 40.800 -0.050 0.000 1.039 62 D HN 0.451 nan 8.370 nan 0.000 0.512 63 R N 1.482 121.955 120.500 -0.044 0.000 2.096 63 R HA -0.082 4.258 4.340 0.000 0.000 0.229 63 R C 2.294 178.557 176.300 -0.062 0.000 1.134 63 R CA 1.328 57.403 56.100 -0.041 0.000 0.917 63 R CB -0.093 30.197 30.300 -0.016 0.000 0.832 63 R HN -0.006 nan 8.270 nan 0.000 0.430 64 R N 0.078 120.553 120.500 -0.042 0.000 2.127 64 R HA -0.166 4.174 4.340 0.000 0.000 0.238 64 R C 2.445 178.626 176.300 -0.200 0.000 1.134 64 R CA 2.012 58.093 56.100 -0.032 0.000 0.975 64 R CB -0.220 30.123 30.300 0.071 0.000 0.865 64 R HN 0.402 nan 8.270 nan 0.000 0.447 65 M N -0.497 118.875 119.600 -0.380 0.000 2.132 65 M HA -0.101 4.379 4.480 0.000 0.000 0.263 65 M C 2.058 178.093 176.300 -0.441 0.000 1.065 65 M CA 1.966 56.772 55.300 -0.823 0.000 1.122 65 M CB -0.054 32.146 32.600 -0.666 0.000 1.365 65 M HN 0.207 nan 8.290 nan 0.000 0.411 66 A N 0.471 123.152 122.820 -0.232 0.000 2.019 66 A HA -0.199 4.122 4.320 0.000 0.000 0.219 66 A C 2.219 179.743 177.584 -0.099 0.000 1.164 66 A CA 1.833 53.790 52.037 -0.133 0.000 0.644 66 A CB -0.724 18.225 19.000 -0.084 0.000 0.805 66 A HN 0.666 nan 8.150 nan 0.000 0.449 67 R N -0.913 119.528 120.500 -0.098 0.000 2.090 67 R HA -0.052 4.288 4.340 0.000 0.000 0.219 67 R C 0.643 176.926 176.300 -0.027 0.000 1.100 67 R CA 1.402 57.474 56.100 -0.046 0.000 0.991 67 R CB -0.017 30.268 30.300 -0.024 0.000 0.893 67 R HN 0.350 nan 8.270 nan 0.000 0.443 68 D N -0.243 120.131 120.400 -0.044 0.000 2.367 68 D HA 0.094 4.734 4.640 0.000 0.000 0.207 68 D C 0.436 176.784 176.300 0.080 0.000 1.034 68 D CA 0.386 54.419 54.000 0.054 0.000 0.861 68 D CB 0.325 41.237 40.800 0.188 0.000 0.943 68 D HN 0.290 nan 8.370 nan 0.000 0.515 69 G N 0.567 109.315 108.800 -0.086 0.000 2.483 69 G HA2 0.419 4.379 3.960 0.000 0.000 0.248 69 G HA3 0.419 4.379 3.960 0.000 0.000 0.248 69 G C -0.312 174.627 174.900 0.064 0.000 1.248 69 G CA -0.343 44.755 45.100 -0.003 0.000 0.838 69 G HN 0.090 nan 8.290 nan 0.000 0.566 70 L N 1.782 123.076 121.223 0.119 0.000 2.305 70 L HA 0.297 4.637 4.340 0.000 0.000 0.284 70 L C -0.073 176.929 176.870 0.219 0.000 1.013 70 L CA -0.940 54.006 54.840 0.178 0.000 0.819 70 L CB 1.947 44.162 42.059 0.260 0.000 1.227 70 L HN 0.155 nan 8.230 nan 0.000 0.417 71 V N 3.052 123.089 119.914 0.206 0.000 2.488 71 V HA 0.175 4.295 4.120 0.000 0.000 0.277 71 V C 0.068 176.362 176.094 0.332 0.000 1.046 71 V CA -0.228 62.193 62.300 0.200 0.000 0.986 71 V CB 0.475 32.368 31.823 0.116 0.000 0.989 71 V HN 0.607 nan 8.190 nan 0.000 0.475 72 H N 3.756 122.878 119.070 0.086 0.000 2.466 72 H HA 0.344 4.900 4.556 0.000 0.000 0.338 72 H C 0.128 175.508 175.328 0.087 0.000 1.091 72 H CA -0.582 55.518 56.048 0.086 0.000 1.207 72 H CB 2.169 31.989 29.762 0.097 0.000 1.466 72 H HN 0.699 nan 8.280 nan 0.000 0.493 73 E N 2.154 122.434 120.200 0.134 0.000 2.472 73 E HA 0.175 4.526 4.350 0.000 0.000 0.196 73 E C 0.631 177.281 176.600 0.083 0.000 1.033 73 E CA -0.252 56.209 56.400 0.102 0.000 0.886 73 E CB 1.200 30.944 29.700 0.073 0.000 0.944 73 E HN 0.699 nan 8.360 nan 0.000 0.492 74 G N 0.616 109.458 108.800 0.070 0.000 2.623 74 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 74 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 74 G C -1.055 173.859 174.900 0.023 0.000 1.437 74 G CA -0.461 44.661 45.100 0.037 0.000 0.798 74 G HN 0.036 nan 8.290 nan 0.000 0.488 75 V N -2.714 117.196 119.914 -0.006 0.000 3.167 75 V HA 0.937 5.057 4.120 0.000 0.000 0.310 75 V C -0.794 175.315 176.094 0.025 0.000 1.207 75 V CA -1.072 61.236 62.300 0.014 0.000 1.059 75 V CB 1.962 33.757 31.823 -0.046 0.000 1.079 75 V HN 0.969 nan 8.190 nan 0.000 0.446 76 E N 0.605 120.856 120.200 0.085 0.000 2.292 76 E HA 0.598 4.948 4.350 0.000 0.000 0.272 76 E C -1.919 174.776 176.600 0.158 0.000 0.881 76 E CA -0.810 55.645 56.400 0.091 0.000 0.754 76 E CB 2.193 31.927 29.700 0.057 0.000 1.201 76 E HN 0.710 nan 8.360 nan 0.000 0.425 77 I N 2.727 123.387 120.570 0.151 0.000 2.378 77 I HA 0.490 4.660 4.170 0.000 0.000 0.291 77 I C -0.251 176.003 176.117 0.229 0.000 0.992 77 I CA -0.611 60.804 61.300 0.192 0.000 1.154 77 I CB 1.146 39.235 38.000 0.148 0.000 1.315 77 I HN 0.540 nan 8.210 nan 0.000 0.448 78 A N 7.599 130.547 122.820 0.213 0.000 2.318 78 A HA 0.913 5.233 4.320 0.000 0.000 0.324 78 A C -0.982 176.772 177.584 0.283 0.000 1.170 78 A CA -0.339 51.807 52.037 0.183 0.000 0.810 78 A CB 1.048 20.097 19.000 0.081 0.000 1.198 78 A HN 0.629 nan 8.150 nan 0.000 0.484 79 F N -0.707 119.257 119.950 0.023 0.000 2.703 79 F HA 0.610 5.137 4.527 0.000 0.000 0.308 79 F C 0.244 176.046 175.800 0.003 0.000 1.126 79 F CA -0.454 57.553 58.000 0.011 0.000 0.959 79 F CB 1.064 40.069 39.000 0.009 0.000 1.297 79 F HN 1.867 nan 8.300 nan 0.000 0.441 80 A N 1.585 124.306 122.820 -0.165 0.000 2.704 80 A HA 0.273 4.593 4.320 0.000 0.000 0.299 80 A C 1.786 179.199 177.584 -0.286 0.000 1.507 80 A CA 1.613 53.503 52.037 -0.245 0.000 0.776 80 A CB -2.296 16.545 19.000 -0.265 0.000 1.027 80 A HN 3.076 nan 8.150 nan 0.000 0.475 81 G N -2.228 106.458 108.800 -0.190 0.000 2.179 81 G HA2 -0.220 3.741 3.960 0.000 0.000 0.257 81 G HA3 -0.220 3.741 3.960 0.000 0.000 0.257 81 G C -0.085 174.704 174.900 -0.186 0.000 1.010 81 G CA 1.183 46.197 45.100 -0.142 0.000 0.736 81 G HN 1.455 nan 8.290 nan 0.000 0.513 82 Q N -1.372 118.253 119.800 -0.292 0.000 2.433 82 Q HA 0.753 5.094 4.340 0.000 0.000 0.279 82 Q C -0.072 175.841 176.000 -0.146 0.000 1.105 82 Q CA -0.962 54.679 55.803 -0.270 0.000 0.815 82 Q CB 1.797 30.245 28.738 -0.483 0.000 1.403 82 Q HN 0.326 nan 8.270 nan 0.000 0.435 83 R N 1.266 121.735 120.500 -0.053 0.000 2.507 83 R HA 0.412 4.752 4.340 0.000 0.000 0.298 83 R C -0.961 175.374 176.300 0.057 0.000 1.087 83 R CA -0.731 55.384 56.100 0.025 0.000 0.917 83 R CB 1.433 31.743 30.300 0.018 0.000 1.173 83 R HN 0.223 nan 8.270 nan 0.000 0.472 84 R N 2.397 122.969 120.500 0.120 0.000 2.338 84 R HA 0.332 4.672 4.340 0.000 0.000 0.317 84 R C -0.204 176.155 176.300 0.098 0.000 0.968 84 R CA -0.720 55.454 56.100 0.123 0.000 0.849 84 R CB 2.087 32.507 30.300 0.200 0.000 1.128 84 R HN 0.455 nan 8.270 nan 0.000 0.448 85 R N 3.440 123.982 120.500 0.069 0.000 2.407 85 R HA 0.423 4.764 4.340 0.000 0.000 0.303 85 R C -0.518 175.807 176.300 0.042 0.000 0.981 85 R CA -0.481 55.650 56.100 0.051 0.000 0.905 85 R CB 0.802 31.128 30.300 0.044 0.000 1.099 85 R HN 0.525 nan 8.270 nan 0.000 0.459 86 I N 3.524 124.109 120.570 0.026 0.000 2.328 86 I HA 0.115 4.286 4.170 0.000 0.000 0.287 86 I C -0.305 175.822 176.117 0.016 0.000 1.012 86 I CA -0.589 60.721 61.300 0.017 0.000 1.195 86 I CB 1.581 39.578 38.000 -0.006 0.000 1.350 86 I HN 0.508 nan 8.210 nan 0.000 0.464 87 D N 7.340 127.755 120.400 0.025 0.000 2.402 87 D HA 0.145 4.785 4.640 0.000 0.000 0.235 87 D C 1.028 177.348 176.300 0.035 0.000 1.226 87 D CA 0.081 54.099 54.000 0.031 0.000 0.918 87 D CB 0.886 41.705 40.800 0.030 0.000 1.043 87 D HN 0.489 nan 8.370 nan 0.000 0.506 88 L N 3.264 124.515 121.223 0.046 0.000 2.017 88 L HA -0.203 4.138 4.340 0.000 0.000 0.208 88 L C 2.383 179.288 176.870 0.059 0.000 1.073 88 L CA 1.037 55.915 54.840 0.064 0.000 0.745 88 L CB -0.370 41.754 42.059 0.108 0.000 0.894 88 L HN 0.278 nan 8.230 nan 0.000 0.432 89 K N 0.649 121.084 120.400 0.058 0.000 2.020 89 K HA -0.241 4.079 4.320 0.000 0.000 0.212 89 K C 2.266 178.887 176.600 0.035 0.000 1.050 89 K CA 1.711 58.027 56.287 0.049 0.000 0.929 89 K CB -0.221 32.308 32.500 0.049 0.000 0.714 89 K HN 0.065 nan 8.250 nan 0.000 0.443 90 R N -0.079 120.440 120.500 0.031 0.000 2.057 90 R HA -0.014 4.326 4.340 0.000 0.000 0.229 90 R C 2.312 178.624 176.300 0.019 0.000 1.136 90 R CA 1.587 57.701 56.100 0.023 0.000 0.952 90 R CB -0.340 29.973 30.300 0.021 0.000 0.848 90 R HN 0.238 nan 8.270 nan 0.000 0.430 91 L N 0.829 122.064 121.223 0.020 0.000 2.201 91 L HA -0.086 4.254 4.340 0.000 0.000 0.212 91 L C 2.222 179.099 176.870 0.011 0.000 1.105 91 L CA 1.394 56.242 54.840 0.013 0.000 0.775 91 L CB -0.168 41.898 42.059 0.012 0.000 0.913 91 L HN 0.344 nan 8.230 nan 0.000 0.440 92 S N -1.136 114.575 115.700 0.018 0.000 2.575 92 S HA 0.235 4.705 4.470 0.000 0.000 0.215 92 S C 1.336 175.942 174.600 0.011 0.000 0.966 92 S CA 0.248 58.455 58.200 0.013 0.000 0.911 92 S CB 0.558 63.772 63.200 0.023 0.000 0.780 92 S HN 0.469 nan 8.310 nan 0.000 0.514 93 G N 0.170 108.977 108.800 0.013 0.000 2.165 93 G HA2 0.221 4.181 3.960 0.000 0.000 0.226 93 G HA3 0.221 4.181 3.960 0.000 0.000 0.226 93 G C 0.924 175.832 174.900 0.013 0.000 1.035 93 G CA 0.162 45.268 45.100 0.010 0.000 0.744 93 G HN 1.790 nan 8.290 nan 0.000 0.501 94 G N -1.470 107.341 108.800 0.019 0.000 2.195 94 G HA2 -0.188 3.772 3.960 0.000 0.000 0.224 94 G HA3 -0.188 3.772 3.960 0.000 0.000 0.224 94 G C 0.435 175.351 174.900 0.026 0.000 0.990 94 G CA 0.756 45.869 45.100 0.021 0.000 0.639 94 G HN 0.966 nan 8.290 nan 0.000 0.514 95 K N 1.054 121.471 120.400 0.029 0.000 2.126 95 K HA 0.623 4.943 4.320 0.000 0.000 0.257 95 K C 0.609 177.244 176.600 0.059 0.000 1.007 95 K CA 0.507 56.815 56.287 0.036 0.000 0.928 95 K CB 0.988 33.505 32.500 0.029 0.000 1.013 95 K HN 0.426 nan 8.250 nan 0.000 0.473 96 T N -3.008 111.588 114.554 0.069 0.000 2.787 96 T HA 0.580 4.930 4.350 0.000 0.000 0.297 96 T C -0.523 174.244 174.700 0.111 0.000 1.221 96 T CA -1.024 61.137 62.100 0.103 0.000 1.006 96 T CB 1.008 69.934 68.868 0.097 0.000 1.328 96 T HN 0.371 nan 8.240 nan 0.000 0.509 97 V N -1.914 118.090 119.914 0.150 0.000 2.960 97 V HA 0.916 5.036 4.120 0.000 0.000 0.315 97 V C -0.545 175.608 176.094 0.099 0.000 1.087 97 V CA -0.754 61.620 62.300 0.123 0.000 0.982 97 V CB 1.626 33.549 31.823 0.167 0.000 1.039 97 V HN 1.104 nan 8.190 nan 0.000 0.437 98 T N 2.021 116.610 114.554 0.058 0.000 2.807 98 T HA 0.577 4.927 4.350 0.000 0.000 0.279 98 T C -0.480 174.227 174.700 0.013 0.000 0.993 98 T CA -0.318 61.806 62.100 0.041 0.000 0.970 98 T CB 1.517 70.411 68.868 0.043 0.000 0.950 98 T HN 0.692 nan 8.240 nan 0.000 0.441 99 V N 4.985 124.867 119.914 -0.052 0.000 2.368 99 V HA 0.455 4.575 4.120 0.000 0.000 0.266 99 V C -1.005 175.171 176.094 0.137 0.000 1.045 99 V CA -0.412 61.854 62.300 -0.056 0.000 0.899 99 V CB -0.048 31.621 31.823 -0.257 0.000 1.006 99 V HN 0.814 nan 8.190 nan 0.000 0.470 100 Y N 3.527 123.813 120.300 -0.024 0.000 2.348 100 Y HA 0.584 5.134 4.550 0.000 0.000 0.321 100 Y C 0.409 176.312 175.900 0.005 0.000 1.163 100 Y CA -0.828 57.271 58.100 -0.002 0.000 1.070 100 Y CB 1.480 39.943 38.460 0.005 0.000 1.250 100 Y HN 0.706 nan 8.280 nan 0.000 0.425 101 G N 3.913 112.489 108.800 -0.373 0.000 2.491 101 G HA2 0.069 4.029 3.960 0.000 0.000 0.238 101 G HA3 0.069 4.029 3.960 0.000 0.000 0.238 101 G C 0.557 175.299 174.900 -0.263 0.000 1.277 101 G CA 0.043 44.981 45.100 -0.269 0.000 0.851 101 G HN 0.903 nan 8.290 nan 0.000 0.573 102 Q N 0.747 120.480 119.800 -0.112 0.000 2.124 102 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 102 Q C 2.414 178.367 176.000 -0.079 0.000 0.977 102 Q CA 1.945 57.711 55.803 -0.061 0.000 0.850 102 Q CB -0.176 28.555 28.738 -0.011 0.000 0.901 102 Q HN 0.661 nan 8.270 nan 0.000 0.429 103 T N 0.648 115.143 114.554 -0.097 0.000 2.720 103 T HA -0.162 4.188 4.350 0.000 0.000 0.268 103 T C 1.369 176.001 174.700 -0.112 0.000 1.037 103 T CA 1.596 63.645 62.100 -0.084 0.000 1.144 103 T CB -0.164 68.655 68.868 -0.082 0.000 0.864 103 T HN 0.332 nan 8.240 nan 0.000 0.444 104 E N 0.559 120.623 120.200 -0.227 0.000 2.047 104 E HA -0.033 4.317 4.350 0.000 0.000 0.191 104 E C 2.376 178.910 176.600 -0.110 0.000 0.987 104 E CA 0.496 56.730 56.400 -0.276 0.000 0.799 104 E CB -0.642 28.592 29.700 -0.778 0.000 0.752 104 E HN 0.222 nan 8.360 nan 0.000 0.449 105 V N 0.689 120.542 119.914 -0.102 0.000 2.332 105 V HA -0.292 3.828 4.120 0.000 0.000 0.248 105 V C 2.127 178.253 176.094 0.053 0.000 1.055 105 V CA 2.235 64.587 62.300 0.086 0.000 1.038 105 V CB -0.800 31.075 31.823 0.086 0.000 0.651 105 V HN 0.350 nan 8.190 nan 0.000 0.450 106 T N -0.540 114.022 114.554 0.013 0.000 2.708 106 T HA -0.225 4.125 4.350 0.000 0.000 0.266 106 T C 2.053 176.768 174.700 0.024 0.000 1.037 106 T CA 1.719 63.832 62.100 0.021 0.000 1.146 106 T CB -0.269 68.606 68.868 0.012 0.000 0.865 106 T HN 0.379 nan 8.240 nan 0.000 0.435 107 R N 0.888 121.394 120.500 0.010 0.000 2.083 107 R HA -0.149 4.192 4.340 0.000 0.000 0.237 107 R C 1.854 178.174 176.300 0.032 0.000 1.137 107 R CA 1.887 57.995 56.100 0.013 0.000 0.951 107 R CB -0.301 29.999 30.300 -0.000 0.000 0.851 107 R HN 0.297 nan 8.270 nan 0.000 0.434 108 D N 0.585 121.019 120.400 0.056 0.000 2.117 108 D HA -0.166 4.474 4.640 0.000 0.000 0.197 108 D C 1.992 178.319 176.300 0.045 0.000 0.987 108 D CA 1.092 55.132 54.000 0.067 0.000 0.829 108 D CB -0.182 40.686 40.800 0.114 0.000 0.961 108 D HN 0.280 nan 8.370 nan 0.000 0.460 109 L N -0.192 121.057 121.223 0.043 0.000 2.109 109 L HA -0.070 4.270 4.340 0.000 0.000 0.207 109 L C 2.553 179.437 176.870 0.024 0.000 1.086 109 L CA 0.680 55.537 54.840 0.028 0.000 0.760 109 L CB -0.241 41.835 42.059 0.028 0.000 0.910 109 L HN -0.001 nan 8.230 nan 0.000 0.437 110 M N -0.765 118.856 119.600 0.035 0.000 2.117 110 M HA -0.221 4.259 4.480 0.000 0.000 0.262 110 M C 2.166 178.482 176.300 0.027 0.000 1.065 110 M CA 1.732 57.059 55.300 0.045 0.000 1.114 110 M CB -0.319 32.310 32.600 0.049 0.000 1.361 110 M HN 0.207 nan 8.290 nan 0.000 0.408 111 E N 0.222 120.433 120.200 0.019 0.000 2.051 111 E HA -0.166 4.184 4.350 0.000 0.000 0.192 111 E C 2.126 178.728 176.600 0.005 0.000 0.991 111 E CA 1.282 57.689 56.400 0.012 0.000 0.799 111 E CB -0.187 29.522 29.700 0.015 0.000 0.748 111 E HN 0.518 nan 8.360 nan 0.000 0.449 112 A N 1.596 124.418 122.820 0.004 0.000 1.908 112 A HA -0.223 4.097 4.320 0.000 0.000 0.218 112 A C 2.119 179.683 177.584 -0.033 0.000 1.181 112 A CA 1.616 53.649 52.037 -0.007 0.000 0.627 112 A CB -0.458 18.540 19.000 -0.004 0.000 0.818 112 A HN 0.071 nan 8.150 nan 0.000 0.445 113 R N -0.768 119.710 120.500 -0.038 0.000 2.073 113 R HA -0.105 4.235 4.340 0.000 0.000 0.229 113 R C 2.231 178.492 176.300 -0.065 0.000 1.120 113 R CA 1.267 57.320 56.100 -0.078 0.000 0.967 113 R CB -0.215 30.052 30.300 -0.056 0.000 0.862 113 R HN 0.559 nan 8.270 nan 0.000 0.436 114 E N 0.376 120.565 120.200 -0.019 0.000 2.058 114 E HA -0.210 4.141 4.350 0.000 0.000 0.194 114 E C 1.735 178.325 176.600 -0.016 0.000 0.997 114 E CA 1.590 57.987 56.400 -0.005 0.000 0.801 114 E CB -0.126 29.579 29.700 0.009 0.000 0.746 114 E HN 0.443 nan 8.360 nan 0.000 0.450 115 A N 0.983 123.793 122.820 -0.016 0.000 1.902 115 A HA -0.187 4.133 4.320 0.000 0.000 0.217 115 A C 2.369 179.944 177.584 -0.016 0.000 1.181 115 A CA 2.395 54.427 52.037 -0.009 0.000 0.623 115 A CB -0.753 18.246 19.000 -0.001 0.000 0.818 115 A HN 0.414 nan 8.150 nan 0.000 0.443 116 S N -1.422 114.247 115.700 -0.052 0.000 2.419 116 S HA 0.205 4.675 4.470 0.000 0.000 0.233 116 S C 1.666 176.226 174.600 -0.066 0.000 1.016 116 S CA 1.511 59.667 58.200 -0.073 0.000 0.974 116 S CB -0.764 62.277 63.200 -0.265 0.000 0.786 116 S HN 2.061 nan 8.310 nan 0.000 0.492 117 G N 0.755 109.510 108.800 -0.075 0.000 2.159 117 G HA2 -0.079 3.882 3.960 0.000 0.000 0.256 117 G HA3 -0.079 3.882 3.960 0.000 0.000 0.256 117 G C 0.225 175.092 174.900 -0.056 0.000 0.977 117 G CA 0.132 45.212 45.100 -0.034 0.000 0.652 117 G HN 1.355 nan 8.290 nan 0.000 0.531 118 A N 0.271 122.984 122.820 -0.179 0.000 2.407 118 A HA 0.650 4.971 4.320 0.000 0.000 0.248 118 A C 0.955 178.495 177.584 -0.073 0.000 1.082 118 A CA 0.984 52.931 52.037 -0.150 0.000 0.785 118 A CB 0.241 19.033 19.000 -0.348 0.000 1.020 118 A HN 0.928 nan 8.150 nan 0.000 0.489 119 T N 2.376 116.912 114.554 -0.031 0.000 2.902 119 T HA 0.410 4.760 4.350 0.000 0.000 0.301 119 T C 0.025 174.685 174.700 -0.067 0.000 1.012 119 T CA 0.660 62.743 62.100 -0.028 0.000 1.151 119 T CB 0.029 68.893 68.868 -0.007 0.000 0.946 119 T HN 0.633 nan 8.240 nan 0.000 0.542 120 T N 2.738 117.248 114.554 -0.073 0.000 3.143 120 T HA 0.364 4.714 4.350 0.000 0.000 0.312 120 T C -0.531 174.072 174.700 -0.163 0.000 0.986 120 T CA -0.610 61.391 62.100 -0.165 0.000 1.024 120 T CB 1.147 69.927 68.868 -0.146 0.000 1.030 120 T HN 0.349 nan 8.240 nan 0.000 0.448 121 V N 4.556 124.321 119.914 -0.248 0.000 2.294 121 V HA 0.386 4.506 4.120 0.000 0.000 0.272 121 V C -0.668 175.280 176.094 -0.244 0.000 1.027 121 V CA -0.807 61.395 62.300 -0.162 0.000 0.823 121 V CB -0.247 31.473 31.823 -0.171 0.000 1.030 121 V HN 0.775 nan 8.190 nan 0.000 0.457 122 Y N 2.204 122.489 120.300 -0.024 0.000 2.298 122 Y HA 0.261 4.811 4.550 0.000 0.000 0.329 122 Y C 1.320 177.222 175.900 0.002 0.000 1.293 122 Y CA -0.125 57.964 58.100 -0.018 0.000 1.388 122 Y CB 0.464 38.919 38.460 -0.009 0.000 1.309 122 Y HN 0.616 nan 8.280 nan 0.000 0.544 123 Q N -0.529 119.378 119.800 0.178 0.000 2.457 123 Q HA -0.232 4.108 4.340 0.000 0.000 0.283 123 Q C -0.771 175.289 176.000 0.099 0.000 1.234 123 Q CA 0.336 56.209 55.803 0.116 0.000 0.877 123 Q CB -1.217 27.588 28.738 0.113 0.000 1.250 123 Q HN 0.615 nan 8.270 nan 0.000 0.481 124 A N 0.219 123.071 122.820 0.054 0.000 2.415 124 A HA 0.660 4.980 4.320 0.000 0.000 0.309 124 A C 0.448 178.091 177.584 0.098 0.000 1.356 124 A CA 0.427 52.511 52.037 0.080 0.000 0.998 124 A CB 0.372 19.275 19.000 -0.161 0.000 1.145 124 A HN 0.488 nan 8.150 nan 0.000 0.545 125 A N 2.266 125.175 122.820 0.148 0.000 2.264 125 A HA 0.644 4.964 4.320 0.000 0.000 0.304 125 A C 0.611 178.272 177.584 0.128 0.000 1.100 125 A CA -0.280 51.821 52.037 0.107 0.000 0.839 125 A CB -0.061 18.989 19.000 0.085 0.000 1.121 125 A HN 1.030 nan 8.150 nan 0.000 0.496 126 E N -0.970 119.280 120.200 0.084 0.000 2.360 126 E HA -0.140 4.210 4.350 0.000 0.000 0.238 126 E C -0.300 176.362 176.600 0.103 0.000 1.186 126 E CA 0.823 57.270 56.400 0.078 0.000 0.719 126 E CB -1.847 27.896 29.700 0.072 0.000 1.236 126 E HN 0.478 nan 8.360 nan 0.000 0.386 127 V N 1.020 120.988 119.914 0.090 0.000 2.540 127 V HA 0.065 4.185 4.120 0.000 0.000 0.297 127 V C 0.832 176.940 176.094 0.022 0.000 1.024 127 V CA 0.609 62.961 62.300 0.086 0.000 1.105 127 V CB 0.704 32.539 31.823 0.021 0.000 0.938 127 V HN 0.165 nan 8.190 nan 0.000 0.482 128 R N 4.893 125.398 120.500 0.008 0.000 2.574 128 R HA 0.564 4.904 4.340 0.000 0.000 0.288 128 R C -1.149 174.943 176.300 -0.346 0.000 1.004 128 R CA -0.706 55.297 56.100 -0.161 0.000 0.895 128 R CB 2.026 32.244 30.300 -0.135 0.000 1.191 128 R HN 0.574 nan 8.270 nan 0.000 0.444 129 L N 3.790 124.757 121.223 -0.426 0.000 2.325 129 L HA 0.532 4.872 4.340 0.000 0.000 0.279 129 L C 0.227 176.672 176.870 -0.707 0.000 1.054 129 L CA -0.640 53.955 54.840 -0.409 0.000 0.804 129 L CB 0.950 42.886 42.059 -0.204 0.000 1.200 129 L HN 0.373 nan 8.230 nan 0.000 0.436 130 H N 1.712 120.547 119.070 -0.391 0.000 2.821 130 H HA 0.185 4.741 4.556 0.000 0.000 0.373 130 H C -0.785 174.323 175.328 -0.368 0.000 1.165 130 H CA -0.729 55.005 56.048 -0.522 0.000 1.154 130 H CB 2.114 31.156 29.762 -1.200 0.000 1.765 130 H HN 0.614 nan 8.280 nan 0.000 0.549 131 D N 1.799 122.161 120.400 -0.062 0.000 2.697 131 D HA -0.179 4.461 4.640 0.000 0.000 0.235 131 D C 1.379 177.653 176.300 -0.042 0.000 1.167 131 D CA 0.396 54.396 54.000 -0.001 0.000 0.656 131 D CB -1.006 39.855 40.800 0.102 0.000 1.025 131 D HN 0.509 nan 8.370 nan 0.000 0.419 132 L N -0.439 120.737 121.223 -0.078 0.000 2.127 132 L HA -0.212 4.128 4.340 0.000 0.000 0.211 132 L C 2.304 179.051 176.870 -0.205 0.000 1.089 132 L CA 1.367 56.127 54.840 -0.133 0.000 0.757 132 L CB -0.283 41.706 42.059 -0.115 0.000 0.899 132 L HN 0.204 nan 8.230 nan 0.000 0.434 133 Q N -0.386 119.303 119.800 -0.186 0.000 2.319 133 Q HA 0.146 4.486 4.340 0.000 0.000 0.202 133 Q C 1.048 176.992 176.000 -0.092 0.000 0.896 133 Q CA -0.049 55.643 55.803 -0.185 0.000 0.942 133 Q CB 0.564 29.194 28.738 -0.179 0.000 1.083 133 Q HN 0.462 nan 8.270 nan 0.000 0.510 134 G N 0.446 109.211 108.800 -0.059 0.000 2.535 134 G HA2 0.036 3.996 3.960 0.000 0.000 0.282 134 G HA3 0.036 3.996 3.960 0.000 0.000 0.282 134 G C 0.372 175.248 174.900 -0.040 0.000 1.350 134 G CA -0.335 44.749 45.100 -0.028 0.000 1.039 134 G HN 0.057 nan 8.290 nan 0.000 0.509 135 E N -0.789 119.394 120.200 -0.029 0.000 2.400 135 E HA 0.047 4.397 4.350 0.000 0.000 0.195 135 E C 0.446 177.013 176.600 -0.054 0.000 1.012 135 E CA 0.221 56.591 56.400 -0.049 0.000 0.875 135 E CB 0.450 30.129 29.700 -0.035 0.000 0.859 135 E HN 0.040 nan 8.360 nan 0.000 0.498 136 R N 1.553 122.047 120.500 -0.010 0.000 2.564 136 R HA 0.262 4.602 4.340 0.000 0.000 0.282 136 R C -2.581 173.780 176.300 0.102 0.000 1.573 136 R CA -2.005 54.108 56.100 0.022 0.000 1.588 136 R CB 0.888 31.204 30.300 0.026 0.000 1.154 136 R HN 0.080 nan 8.270 nan 0.000 0.606 137 P HA 0.203 nan 4.420 nan 0.000 0.276 137 P C -1.012 176.427 177.300 0.232 0.000 1.252 137 P CA -0.085 63.078 63.100 0.106 0.000 0.802 137 P CB 0.738 32.441 31.700 0.006 0.000 1.035 138 Y N -2.113 118.241 120.300 0.089 0.000 2.625 138 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 138 Y C -1.529 174.488 175.900 0.196 0.000 1.123 138 Y CA -1.529 56.642 58.100 0.117 0.000 1.046 138 Y CB 0.606 39.120 38.460 0.089 0.000 1.299 138 Y HN 0.080 nan 8.280 nan 0.000 0.464 139 V N 1.952 122.053 119.914 0.312 0.000 2.555 139 V HA 0.705 4.825 4.120 0.000 0.000 0.302 139 V C -0.388 175.963 176.094 0.429 0.000 1.038 139 V CA -0.367 62.088 62.300 0.260 0.000 0.887 139 V CB 1.870 33.797 31.823 0.174 0.000 0.991 139 V HN 1.013 nan 8.190 nan 0.000 0.434 140 T N 1.828 116.631 114.554 0.415 0.000 2.856 140 T HA 0.909 5.260 4.350 0.000 0.000 0.283 140 T C -0.804 174.130 174.700 0.391 0.000 1.008 140 T CA -0.544 61.777 62.100 0.367 0.000 0.997 140 T CB 1.792 70.861 68.868 0.335 0.000 0.992 140 T HN 0.761 nan 8.240 nan 0.000 0.454 141 F N -1.436 118.566 119.950 0.087 0.000 2.741 141 F HA 0.780 5.307 4.527 0.000 0.000 0.313 141 F C -1.316 174.511 175.800 0.045 0.000 1.153 141 F CA -1.343 56.688 58.000 0.053 0.000 0.931 141 F CB 1.180 40.202 39.000 0.036 0.000 1.335 141 F HN 0.570 nan 8.300 nan 0.000 0.460 142 E N 1.152 121.441 120.200 0.147 0.000 2.171 142 E HA 0.446 4.796 4.350 0.000 0.000 0.271 142 E C -1.275 175.407 176.600 0.137 0.000 0.916 142 E CA -1.046 55.370 56.400 0.027 0.000 0.774 142 E CB 2.537 32.264 29.700 0.045 0.000 1.128 142 E HN 0.573 nan 8.360 nan 0.000 0.403 143 R N 3.195 123.727 120.500 0.053 0.000 2.422 143 R HA 0.107 4.447 4.340 0.000 0.000 0.307 143 R C -1.148 175.186 176.300 0.056 0.000 1.004 143 R CA -0.332 55.843 56.100 0.125 0.000 0.882 143 R CB 0.349 30.762 30.300 0.188 0.000 1.164 143 R HN 0.502 nan 8.270 nan 0.000 0.489 144 D N 3.703 124.139 120.400 0.060 0.000 2.697 144 D HA -0.187 4.453 4.640 0.000 0.000 0.238 144 D C 0.878 177.190 176.300 0.019 0.000 1.152 144 D CA 1.971 55.994 54.000 0.038 0.000 0.666 144 D CB -0.970 39.852 40.800 0.038 0.000 1.037 144 D HN 1.062 nan 8.370 nan 0.000 0.423 145 G N -0.111 108.699 108.800 0.016 0.000 2.417 145 G HA2 -0.350 3.610 3.960 0.000 0.000 0.233 145 G HA3 -0.350 3.610 3.960 0.000 0.000 0.233 145 G C 0.148 175.038 174.900 -0.015 0.000 1.103 145 G CA 0.568 45.670 45.100 0.003 0.000 0.647 145 G HN 0.708 nan 8.290 nan 0.000 0.512 146 E N 0.970 121.152 120.200 -0.029 0.000 2.283 146 E HA 0.607 4.957 4.350 0.000 0.000 0.278 146 E C 0.139 176.671 176.600 -0.113 0.000 1.027 146 E CA -0.927 55.437 56.400 -0.060 0.000 0.843 146 E CB 1.361 31.026 29.700 -0.058 0.000 1.062 146 E HN 0.407 nan 8.360 nan 0.000 0.401 147 R N 4.209 124.636 120.500 -0.121 0.000 2.216 147 R HA 0.257 4.597 4.340 0.000 0.000 0.332 147 R C -0.637 175.503 176.300 -0.267 0.000 1.056 147 R CA -0.319 55.673 56.100 -0.180 0.000 0.901 147 R CB 0.360 30.603 30.300 -0.095 0.000 1.039 147 R HN 0.610 nan 8.270 nan 0.000 0.456 148 L N 3.624 124.528 121.223 -0.533 0.000 2.332 148 L HA 0.613 4.953 4.340 0.000 0.000 0.269 148 L C 0.153 176.779 176.870 -0.405 0.000 1.016 148 L CA -1.079 53.437 54.840 -0.542 0.000 0.809 148 L CB 1.647 43.208 42.059 -0.830 0.000 1.280 148 L HN 0.546 nan 8.230 nan 0.000 0.447 149 R N 1.405 121.821 120.500 -0.139 0.000 2.670 149 R HA 0.674 5.014 4.340 0.000 0.000 0.289 149 R C -1.829 174.571 176.300 0.166 0.000 0.965 149 R CA -0.720 55.418 56.100 0.062 0.000 0.899 149 R CB 1.915 32.216 30.300 0.001 0.000 1.173 149 R HN 0.470 nan 8.270 nan 0.000 0.456 150 L N 3.864 125.262 121.223 0.291 0.000 2.372 150 L HA 0.452 4.792 4.340 0.000 0.000 0.273 150 L C -1.474 175.529 176.870 0.222 0.000 0.989 150 L CA -0.339 54.655 54.840 0.257 0.000 0.841 150 L CB 1.744 43.986 42.059 0.306 0.000 1.225 150 L HN 0.648 nan 8.230 nan 0.000 0.414 151 D N 4.454 124.941 120.400 0.145 0.000 2.255 151 D HA 0.625 5.265 4.640 0.000 0.000 0.249 151 D C -0.391 175.974 176.300 0.108 0.000 1.078 151 D CA 0.156 54.233 54.000 0.129 0.000 0.896 151 D CB 1.649 42.481 40.800 0.054 0.000 1.194 151 D HN 0.809 nan 8.370 nan 0.000 0.429 152 C N -0.231 119.131 119.300 0.102 0.000 3.320 152 C HA 0.389 4.849 4.460 0.000 0.000 0.335 152 C C 0.565 175.567 174.990 0.021 0.000 1.430 152 C CA -0.687 58.378 59.018 0.078 0.000 1.271 152 C CB 1.247 29.047 27.740 0.100 0.000 1.609 152 C HN 0.456 nan 8.230 nan 0.000 0.457 153 D N -0.215 120.180 120.400 -0.009 0.000 2.202 153 D HA 0.193 4.833 4.640 0.000 0.000 0.214 153 D C -0.184 175.830 176.300 -0.477 0.000 0.967 153 D CA 1.755 55.599 54.000 -0.260 0.000 0.871 153 D CB -0.076 40.583 40.800 -0.236 0.000 1.020 153 D HN 0.700 nan 8.370 nan 0.000 0.474 154 Y N -0.691 119.709 120.300 0.167 0.000 2.536 154 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 154 Y C -0.196 175.799 175.900 0.157 0.000 1.000 154 Y CA -1.015 57.200 58.100 0.192 0.000 1.051 154 Y CB 2.006 40.627 38.460 0.269 0.000 1.259 154 Y HN -0.315 nan 8.280 nan 0.000 0.468 155 I N 1.875 122.634 120.570 0.315 0.000 2.465 155 I HA 0.690 4.860 4.170 0.000 0.000 0.291 155 I C -0.737 175.509 176.117 0.216 0.000 1.014 155 I CA -1.062 60.349 61.300 0.185 0.000 1.093 155 I CB 1.928 39.976 38.000 0.080 0.000 1.267 155 I HN 0.711 nan 8.210 nan 0.000 0.431 156 A N 4.415 127.325 122.820 0.151 0.000 2.267 156 A HA 0.685 5.005 4.320 0.000 0.000 0.315 156 A C 0.235 177.860 177.584 0.067 0.000 1.297 156 A CA -0.549 51.564 52.037 0.126 0.000 0.865 156 A CB 0.666 19.715 19.000 0.081 0.000 1.165 156 A HN 0.873 nan 8.150 nan 0.000 0.513 157 G N 0.922 109.760 108.800 0.064 0.000 2.519 157 G HA2 0.407 4.367 3.960 0.000 0.000 0.306 157 G HA3 0.407 4.367 3.960 0.000 0.000 0.306 157 G C 0.088 175.002 174.900 0.024 0.000 0.965 157 G CA -0.144 44.973 45.100 0.028 0.000 1.291 157 G HN 0.761 nan 8.290 nan 0.000 0.450 158 C N 2.817 122.123 119.300 0.009 0.000 2.557 158 C HA 0.202 4.662 4.460 0.000 0.000 0.281 158 C C 0.854 175.841 174.990 -0.005 0.000 1.490 158 C CA -1.029 57.993 59.018 0.006 0.000 1.771 158 C CB -0.624 27.122 27.740 0.010 0.000 2.887 158 C HN 0.803 nan 8.230 nan 0.000 0.527 159 D N 0.034 120.426 120.400 -0.013 0.000 2.358 159 D HA 0.343 4.983 4.640 0.000 0.000 0.224 159 D C 1.118 177.414 176.300 -0.006 0.000 1.123 159 D CA 0.523 54.515 54.000 -0.014 0.000 0.833 159 D CB -0.180 40.605 40.800 -0.025 0.000 0.946 159 D HN 0.522 nan 8.370 nan 0.000 0.505 160 G N 0.429 109.227 108.800 -0.004 0.000 2.804 160 G HA2 -0.350 3.610 3.960 0.000 0.000 0.230 160 G HA3 -0.350 3.610 3.960 0.000 0.000 0.230 160 G C 0.309 175.203 174.900 -0.010 0.000 1.386 160 G CA -0.254 44.856 45.100 0.016 0.000 0.875 160 G HN 0.118 nan 8.290 nan 0.000 0.557 161 F N 0.514 120.364 119.950 -0.167 0.000 2.115 161 F HA -0.109 4.418 4.527 0.000 0.000 0.300 161 F C 2.334 177.883 175.800 -0.418 0.000 1.092 161 F CA 2.818 60.608 58.000 -0.349 0.000 1.245 161 F CB -0.218 38.513 39.000 -0.449 0.000 0.995 161 F HN 0.516 nan 8.300 nan 0.000 0.481 162 H N -0.813 118.147 119.070 -0.183 0.000 2.537 162 H HA 0.315 4.871 4.556 0.000 0.000 0.295 162 H C 1.124 176.355 175.328 -0.161 0.000 1.054 162 H CA 0.050 55.961 56.048 -0.228 0.000 1.156 162 H CB -0.537 29.163 29.762 -0.103 0.000 1.468 162 H HN 0.199 nan 8.280 nan 0.000 0.551 163 G N 0.045 108.796 108.800 -0.082 0.000 2.634 163 G HA2 0.065 4.025 3.960 0.000 0.000 0.255 163 G HA3 0.065 4.025 3.960 0.000 0.000 0.255 163 G C 0.953 175.808 174.900 -0.075 0.000 1.205 163 G CA -0.368 44.698 45.100 -0.056 0.000 0.884 163 G HN 0.336 nan 8.290 nan 0.000 0.549 164 I N 0.126 120.663 120.570 -0.056 0.000 2.500 164 I HA -0.059 4.111 4.170 0.000 0.000 0.252 164 I C 2.680 178.755 176.117 -0.069 0.000 1.142 164 I CA 1.282 62.545 61.300 -0.062 0.000 1.451 164 I CB -0.224 37.744 38.000 -0.053 0.000 1.093 164 I HN 0.406 nan 8.210 nan 0.000 0.430 165 S N 0.821 116.485 115.700 -0.060 0.000 2.369 165 S HA -0.303 4.168 4.470 0.000 0.000 0.225 165 S C 2.177 176.747 174.600 -0.050 0.000 1.043 165 S CA 1.935 60.105 58.200 -0.049 0.000 1.074 165 S CB -0.553 62.630 63.200 -0.028 0.000 0.962 165 S HN 0.497 nan 8.310 nan 0.000 0.433 166 R N 0.944 121.409 120.500 -0.060 0.000 2.120 166 R HA -0.078 4.262 4.340 0.000 0.000 0.234 166 R C 2.226 178.485 176.300 -0.069 0.000 1.123 166 R CA 1.283 57.351 56.100 -0.053 0.000 0.975 166 R CB -0.143 30.122 30.300 -0.058 0.000 0.866 166 R HN 0.515 nan 8.270 nan 0.000 0.446 167 Q N -0.923 118.825 119.800 -0.086 0.000 2.378 167 Q HA 0.017 4.358 4.340 0.000 0.000 0.205 167 Q C 1.412 177.366 176.000 -0.077 0.000 0.954 167 Q CA 1.073 56.826 55.803 -0.083 0.000 0.901 167 Q CB 0.511 29.198 28.738 -0.084 0.000 0.981 167 Q HN 0.210 nan 8.270 nan 0.000 0.483 168 S N 0.306 115.961 115.700 -0.076 0.000 2.603 168 S HA 0.130 4.601 4.470 0.000 0.000 0.220 168 S C 0.609 175.166 174.600 -0.071 0.000 0.967 168 S CA 0.185 58.340 58.200 -0.075 0.000 0.920 168 S CB 0.182 63.333 63.200 -0.083 0.000 0.773 168 S HN 0.229 nan 8.310 nan 0.000 0.529 169 I N 2.625 123.132 120.570 -0.106 0.000 2.385 169 I HA 0.271 4.441 4.170 0.000 0.000 0.294 169 I C -2.549 173.433 176.117 -0.225 0.000 0.988 169 I CA -2.697 58.465 61.300 -0.230 0.000 1.265 169 I CB 1.036 38.904 38.000 -0.221 0.000 1.388 169 I HN -0.199 nan 8.210 nan 0.000 0.480 170 P HA -0.031 nan 4.420 nan 0.000 0.260 170 P C 0.475 177.689 177.300 -0.144 0.000 1.185 170 P CA 0.175 63.171 63.100 -0.173 0.000 0.763 170 P CB 0.860 32.458 31.700 -0.170 0.000 0.776 171 A N 4.658 127.421 122.820 -0.095 0.000 1.927 171 A HA -0.282 4.038 4.320 0.000 0.000 0.220 171 A C 1.748 179.289 177.584 -0.071 0.000 1.185 171 A CA 1.747 53.740 52.037 -0.073 0.000 0.639 171 A CB -0.951 18.017 19.000 -0.054 0.000 0.820 171 A HN 0.622 nan 8.150 nan 0.000 0.451 172 E N -1.528 118.631 120.200 -0.067 0.000 2.472 172 E HA -0.122 4.228 4.350 0.000 0.000 0.200 172 E C 1.876 178.441 176.600 -0.060 0.000 1.046 172 E CA 0.552 56.918 56.400 -0.056 0.000 0.871 172 E CB -0.016 29.658 29.700 -0.043 0.000 0.806 172 E HN 0.440 nan 8.360 nan 0.000 0.533 173 R N 0.072 120.520 120.500 -0.086 0.000 2.280 173 R HA 0.178 4.518 4.340 0.000 0.000 0.195 173 R C 0.016 176.281 176.300 -0.057 0.000 0.935 173 R CA 0.289 56.339 56.100 -0.084 0.000 1.033 173 R CB 0.436 30.633 30.300 -0.172 0.000 0.964 173 R HN -0.021 nan 8.270 nan 0.000 0.489 174 L N 1.605 122.792 121.223 -0.060 0.000 2.346 174 L HA 0.438 4.778 4.340 0.000 0.000 0.274 174 L C -0.648 176.190 176.870 -0.053 0.000 1.007 174 L CA -1.013 53.806 54.840 -0.036 0.000 0.818 174 L CB 2.104 44.143 42.059 -0.032 0.000 1.284 174 L HN -0.001 nan 8.230 nan 0.000 0.424 175 K N 2.097 122.471 120.400 -0.044 0.000 2.339 175 K HA 0.632 4.952 4.320 0.000 0.000 0.264 175 K C -1.140 175.312 176.600 -0.247 0.000 0.986 175 K CA -0.723 55.468 56.287 -0.160 0.000 0.866 175 K CB 2.021 34.438 32.500 -0.138 0.000 1.103 175 K HN 0.199 nan 8.250 nan 0.000 0.441 176 V N 4.122 123.816 119.914 -0.368 0.000 2.481 176 V HA 0.398 4.518 4.120 0.000 0.000 0.286 176 V C -0.914 174.819 176.094 -0.602 0.000 1.042 176 V CA -0.573 61.495 62.300 -0.387 0.000 0.928 176 V CB 0.315 32.007 31.823 -0.219 0.000 0.986 176 V HN 0.595 nan 8.190 nan 0.000 0.462 177 F N 3.160 122.984 119.950 -0.210 0.000 2.477 177 F HA 0.654 5.181 4.527 0.000 0.000 0.335 177 F C 0.114 175.841 175.800 -0.121 0.000 1.130 177 F CA -0.497 57.466 58.000 -0.062 0.000 0.948 177 F CB 1.567 40.660 39.000 0.156 0.000 1.154 177 F HN 0.503 nan 8.300 nan 0.000 0.439 178 E N 2.840 123.095 120.200 0.091 0.000 2.383 178 E HA 0.625 4.975 4.350 0.000 0.000 0.275 178 E C -1.485 175.149 176.600 0.056 0.000 0.918 178 E CA -0.981 55.489 56.400 0.118 0.000 0.764 178 E CB 2.088 31.907 29.700 0.198 0.000 1.252 178 E HN 0.492 nan 8.360 nan 0.000 0.449 179 R N 2.817 123.321 120.500 0.007 0.000 2.515 179 R HA 0.358 4.698 4.340 0.000 0.000 0.278 179 R C -2.049 174.098 176.300 -0.255 0.000 1.107 179 R CA -0.528 55.485 56.100 -0.145 0.000 0.945 179 R CB 1.783 31.968 30.300 -0.192 0.000 1.219 179 R HN 0.381 nan 8.270 nan 0.000 0.434 180 V N 5.585 125.333 119.914 -0.276 0.000 2.435 180 V HA 0.443 4.563 4.120 0.000 0.000 0.290 180 V C -0.524 175.316 176.094 -0.423 0.000 1.030 180 V CA -0.737 61.409 62.300 -0.257 0.000 0.881 180 V CB 1.372 33.120 31.823 -0.123 0.000 0.983 180 V HN 0.540 nan 8.190 nan 0.000 0.445 181 Y N 5.616 125.760 120.300 -0.261 0.000 2.301 181 Y HA 0.341 4.892 4.550 0.000 0.000 0.325 181 Y C -1.192 174.349 175.900 -0.598 0.000 1.203 181 Y CA -2.103 55.683 58.100 -0.524 0.000 1.255 181 Y CB 0.849 38.820 38.460 -0.815 0.000 1.232 181 Y HN 0.447 nan 8.280 nan 0.000 0.501 182 P HA 0.005 nan 4.420 nan 0.000 0.263 182 P C -1.150 176.033 177.300 -0.195 0.000 1.386 182 P CA 0.665 63.587 63.100 -0.298 0.000 0.797 182 P CB -0.546 31.079 31.700 -0.124 0.000 1.381 183 F N -3.003 116.956 119.950 0.015 0.000 2.741 183 F HA 0.802 5.329 4.527 0.000 0.000 0.313 183 F C -0.223 175.592 175.800 0.025 0.000 1.153 183 F CA -1.645 56.366 58.000 0.018 0.000 0.931 183 F CB 0.404 39.404 39.000 -0.000 0.000 1.335 183 F HN -0.126 nan 8.300 nan 0.000 0.460 184 G N -1.050 107.972 108.800 0.370 0.000 2.816 184 G HA2 0.551 4.511 3.960 0.000 0.000 0.288 184 G HA3 0.551 4.511 3.960 0.000 0.000 0.288 184 G C -2.618 172.550 174.900 0.446 0.000 1.334 184 G CA -0.817 44.446 45.100 0.272 0.000 0.978 184 G HN 0.564 nan 8.290 nan 0.000 0.493 185 W N 0.083 121.438 121.300 0.091 0.000 2.532 185 W HA 0.553 5.213 4.660 0.000 0.000 0.321 185 W C -0.697 175.895 176.519 0.121 0.000 1.037 185 W CA -1.166 56.255 57.345 0.126 0.000 1.220 185 W CB 1.646 31.166 29.460 0.101 0.000 1.361 185 W HN 0.305 nan 8.180 nan 0.000 0.468 186 L N 4.570 125.940 121.223 0.244 0.000 2.255 186 L HA 0.765 5.105 4.340 0.000 0.000 0.289 186 L C 0.294 177.259 176.870 0.158 0.000 1.046 186 L CA -0.028 54.854 54.840 0.071 0.000 0.816 186 L CB 0.206 42.135 42.059 -0.217 0.000 1.197 186 L HN 0.409 nan 8.230 nan 0.000 0.427 187 G N 5.244 114.087 108.800 0.072 0.000 2.389 187 G HA2 0.589 4.549 3.960 0.000 0.000 0.328 187 G HA3 0.589 4.549 3.960 0.000 0.000 0.328 187 G C -1.696 172.899 174.900 -0.508 0.000 1.133 187 G CA -0.610 44.323 45.100 -0.279 0.000 0.891 187 G HN 0.737 nan 8.290 nan 0.000 0.485 188 L N 1.937 122.731 121.223 -0.715 0.000 2.476 188 L HA 0.593 4.933 4.340 0.000 0.000 0.269 188 L C -1.475 175.126 176.870 -0.448 0.000 0.965 188 L CA -0.989 53.419 54.840 -0.719 0.000 0.845 188 L CB 1.925 43.154 42.059 -1.382 0.000 1.259 188 L HN 0.470 nan 8.230 nan 0.000 0.403 189 L N 5.300 126.349 121.223 -0.290 0.000 2.275 189 L HA 0.888 5.228 4.340 0.000 0.000 0.288 189 L C -0.432 176.398 176.870 -0.067 0.000 1.046 189 L CA 0.205 54.944 54.840 -0.169 0.000 0.805 189 L CB 1.368 43.348 42.059 -0.131 0.000 1.193 189 L HN 0.704 nan 8.230 nan 0.000 0.426 190 A N 3.197 126.033 122.820 0.027 0.000 2.454 190 A HA 0.506 4.826 4.320 0.000 0.000 0.302 190 A C -0.723 176.916 177.584 0.091 0.000 1.079 190 A CA -0.589 51.526 52.037 0.130 0.000 0.731 190 A CB 1.111 20.329 19.000 0.362 0.000 1.299 190 A HN 0.609 nan 8.150 nan 0.000 0.413 191 D N 1.867 122.314 120.400 0.079 0.000 3.134 191 D HA 0.300 4.940 4.640 0.000 0.000 0.248 191 D C 0.181 176.513 176.300 0.054 0.000 1.273 191 D CA 0.590 54.619 54.000 0.049 0.000 0.904 191 D CB -0.134 40.685 40.800 0.033 0.000 1.089 191 D HN 0.647 nan 8.370 nan 0.000 0.478 192 T N -2.209 112.392 114.554 0.077 0.000 2.916 192 T HA 0.622 4.972 4.350 0.000 0.000 0.292 192 T C -2.921 171.820 174.700 0.069 0.000 1.055 192 T CA -2.177 59.960 62.100 0.062 0.000 1.009 192 T CB 2.477 71.380 68.868 0.059 0.000 1.118 192 T HN -0.156 nan 8.240 nan 0.000 0.497 193 P HA 0.251 nan 4.420 nan 0.000 0.271 193 P C -2.489 174.864 177.300 0.089 0.000 1.220 193 P CA -1.322 61.810 63.100 0.054 0.000 0.768 193 P CB -0.371 31.349 31.700 0.034 0.000 0.848 194 P HA -0.065 nan 4.420 nan 0.000 0.266 194 P C 1.112 178.495 177.300 0.138 0.000 1.195 194 P CA 0.039 63.207 63.100 0.112 0.000 0.768 194 P CB 0.881 32.612 31.700 0.052 0.000 0.838 195 V N 1.620 121.658 119.914 0.207 0.000 2.913 195 V HA -0.085 4.036 4.120 0.000 0.000 0.260 195 V C 1.004 177.161 176.094 0.105 0.000 1.098 195 V CA 2.038 64.422 62.300 0.140 0.000 1.121 195 V CB -0.326 31.586 31.823 0.148 0.000 0.714 195 V HN 0.774 nan 8.190 nan 0.000 0.487 196 S N -2.023 113.741 115.700 0.108 0.000 2.579 196 S HA 0.351 4.822 4.470 0.000 0.000 0.272 196 S C 0.573 175.235 174.600 0.103 0.000 1.141 196 S CA -0.181 58.083 58.200 0.107 0.000 0.843 196 S CB 1.260 64.495 63.200 0.058 0.000 1.122 196 S HN 0.604 nan 8.310 nan 0.000 0.468 197 H N 1.203 120.267 119.070 -0.010 0.000 2.551 197 H HA 0.427 4.984 4.556 0.000 0.000 0.266 197 H C -0.014 175.215 175.328 -0.165 0.000 0.977 197 H CA 0.234 56.245 56.048 -0.061 0.000 1.163 197 H CB 0.225 29.942 29.762 -0.076 0.000 1.381 197 H HN 0.552 nan 8.280 nan 0.000 0.581 198 E N 0.228 120.128 120.200 -0.500 0.000 2.416 198 E HA 0.378 4.728 4.350 0.000 0.000 0.273 198 E C -1.058 175.505 176.600 -0.062 0.000 0.935 198 E CA -1.279 54.907 56.400 -0.358 0.000 0.784 198 E CB 2.325 31.716 29.700 -0.515 0.000 1.301 198 E HN -0.057 nan 8.360 nan 0.000 0.454 199 L N 1.509 122.778 121.223 0.076 0.000 2.439 199 L HA 0.271 4.611 4.340 0.000 0.000 0.269 199 L C -0.320 176.554 176.870 0.007 0.000 1.179 199 L CA 0.679 55.540 54.840 0.034 0.000 0.828 199 L CB 0.227 42.326 42.059 0.067 0.000 1.106 199 L HN 0.384 nan 8.230 nan 0.000 0.467 200 I N 2.808 123.338 120.570 -0.066 0.000 2.439 200 I HA 0.236 4.406 4.170 0.000 0.000 0.283 200 I C -1.122 174.926 176.117 -0.116 0.000 1.023 200 I CA -0.610 60.676 61.300 -0.023 0.000 1.100 200 I CB 0.952 38.942 38.000 -0.017 0.000 1.238 200 I HN 0.358 nan 8.210 nan 0.000 0.445 201 Y N 4.660 124.959 120.300 -0.002 0.000 2.313 201 Y HA 0.648 5.198 4.550 0.000 0.000 0.332 201 Y C 0.493 176.370 175.900 -0.039 0.000 1.071 201 Y CA -0.446 57.657 58.100 0.004 0.000 1.169 201 Y CB 1.720 40.266 38.460 0.143 0.000 1.192 201 Y HN 0.583 nan 8.280 nan 0.000 0.487 202 A N 3.735 126.508 122.820 -0.078 0.000 2.343 202 A HA 0.445 4.765 4.320 0.000 0.000 0.308 202 A C -1.077 176.518 177.584 0.019 0.000 1.092 202 A CA -0.865 51.150 52.037 -0.037 0.000 0.751 202 A CB 0.856 19.778 19.000 -0.131 0.000 1.203 202 A HN 0.678 nan 8.150 nan 0.000 0.452 203 N N 1.612 120.385 118.700 0.121 0.000 2.419 203 N HA 0.442 5.183 4.740 0.000 0.000 0.277 203 N C -1.176 174.409 175.510 0.126 0.000 1.006 203 N CA 0.059 53.177 53.050 0.113 0.000 0.923 203 N CB 0.852 39.397 38.487 0.098 0.000 1.140 203 N HN 0.853 nan 8.380 nan 0.000 0.488 204 H N 2.451 121.513 119.070 -0.013 0.000 2.961 204 H HA 0.432 4.989 4.556 0.000 0.000 0.371 204 H C -1.978 173.341 175.328 -0.015 0.000 1.190 204 H CA -1.364 54.671 56.048 -0.022 0.000 1.138 204 H CB 2.174 31.896 29.762 -0.067 0.000 1.816 204 H HN 0.313 nan 8.280 nan 0.000 0.551 205 P HA -0.106 nan 4.420 nan 0.000 0.218 205 P C 0.743 178.056 177.300 0.021 0.000 1.148 205 P CA 1.413 64.405 63.100 -0.180 0.000 0.822 205 P CB 0.241 31.784 31.700 -0.261 0.000 0.784 206 R N -1.399 119.246 120.500 0.241 0.000 2.276 206 R HA 0.282 4.622 4.340 0.000 0.000 0.203 206 R C 1.034 177.394 176.300 0.101 0.000 1.017 206 R CA 0.630 56.846 56.100 0.193 0.000 1.010 206 R CB -0.301 30.126 30.300 0.212 0.000 0.900 206 R HN 0.224 nan 8.270 nan 0.000 0.469 207 G N 0.372 109.224 108.800 0.087 0.000 2.354 207 G HA2 -0.143 3.818 3.960 0.000 0.000 0.582 207 G HA3 -0.143 3.818 3.960 0.000 0.000 0.582 207 G C -1.246 173.638 174.900 -0.028 0.000 1.316 207 G CA -0.945 44.152 45.100 -0.006 0.000 0.995 207 G HN 0.096 nan 8.290 nan 0.000 0.573 208 F N 1.259 121.017 119.950 -0.319 0.000 2.459 208 F HA 0.660 5.187 4.527 0.000 0.000 0.346 208 F C 0.536 176.110 175.800 -0.377 0.000 1.128 208 F CA 0.817 58.561 58.000 -0.426 0.000 1.268 208 F CB 1.016 39.508 39.000 -0.845 0.000 1.161 208 F HN 1.357 nan 8.300 nan 0.000 0.583 209 A N 5.787 127.820 122.820 -1.312 0.000 2.549 209 A HA 0.720 5.040 4.320 0.000 0.000 0.297 209 A C -2.294 174.457 177.584 -1.387 0.000 1.061 209 A CA -0.686 50.686 52.037 -1.109 0.000 0.690 209 A CB 1.542 20.194 19.000 -0.580 0.000 1.287 209 A HN 0.951 nan 8.150 nan 0.000 0.402 210 L N 1.228 121.898 121.223 -0.921 0.000 2.436 210 L HA 0.725 5.065 4.340 0.000 0.000 0.268 210 L C -1.363 175.384 176.870 -0.205 0.000 0.974 210 L CA -0.254 54.204 54.840 -0.636 0.000 0.826 210 L CB 1.607 43.279 42.059 -0.644 0.000 1.291 210 L HN 0.666 nan 8.230 nan 0.000 0.406 211 C N 3.409 122.623 119.300 -0.143 0.000 2.239 211 C HA 0.810 5.270 4.460 0.000 0.000 0.323 211 C C 0.682 175.594 174.990 -0.130 0.000 1.205 211 C CA -0.285 58.753 59.018 0.034 0.000 1.584 211 C CB -0.140 27.695 27.740 0.158 0.000 2.201 211 C HN 0.908 nan 8.230 nan 0.000 0.475 212 S N 1.843 117.387 115.700 -0.260 0.000 2.823 212 S HA 0.830 5.300 4.470 0.000 0.000 0.316 212 S C -1.183 173.272 174.600 -0.242 0.000 1.116 212 S CA -0.393 57.705 58.200 -0.170 0.000 0.911 212 S CB 1.527 64.695 63.200 -0.052 0.000 1.276 212 S HN 0.883 nan 8.310 nan 0.000 0.565 213 Q N -0.333 119.397 119.800 -0.116 0.000 2.630 213 Q HA 0.575 4.916 4.340 0.000 0.000 0.295 213 Q C -0.853 175.120 176.000 -0.045 0.000 0.944 213 Q CA -1.005 54.744 55.803 -0.090 0.000 0.766 213 Q CB 0.933 29.669 28.738 -0.004 0.000 1.471 213 Q HN 0.433 nan 8.270 nan 0.000 0.416 214 R N -0.249 120.232 120.500 -0.031 0.000 2.412 214 R HA 0.332 4.672 4.340 0.000 0.000 0.212 214 R C 0.264 176.579 176.300 0.026 0.000 0.878 214 R CA 1.252 57.341 56.100 -0.018 0.000 1.022 214 R CB 1.291 31.563 30.300 -0.046 0.000 1.265 214 R HN 0.899 nan 8.270 nan 0.000 0.620 215 S N -2.190 113.532 115.700 0.036 0.000 2.724 215 S HA 0.455 4.925 4.470 0.000 0.000 0.278 215 S C 0.244 174.881 174.600 0.062 0.000 1.190 215 S CA -0.125 58.113 58.200 0.064 0.000 0.860 215 S CB 0.789 64.021 63.200 0.054 0.000 1.206 215 S HN -0.033 nan 8.310 nan 0.000 0.507 216 A N 0.490 123.348 122.820 0.063 0.000 2.206 216 A HA 0.291 4.611 4.320 0.000 0.000 0.211 216 A C 1.507 179.117 177.584 0.043 0.000 1.158 216 A CA 1.521 53.592 52.037 0.057 0.000 0.761 216 A CB -1.059 17.973 19.000 0.053 0.000 0.801 216 A HN 1.541 nan 8.150 nan 0.000 0.473 217 T N -3.985 110.591 114.554 0.037 0.000 3.275 217 T HA 0.441 4.792 4.350 0.000 0.000 0.298 217 T C 0.075 174.792 174.700 0.028 0.000 0.988 217 T CA -0.392 61.726 62.100 0.031 0.000 0.936 217 T CB -0.130 68.753 68.868 0.025 0.000 1.159 217 T HN 0.312 nan 8.240 nan 0.000 0.519 218 R N 0.805 121.318 120.500 0.022 0.000 2.515 218 R HA 0.640 4.980 4.340 0.000 0.000 0.291 218 R C -1.474 174.811 176.300 -0.026 0.000 1.046 218 R CA -0.176 55.928 56.100 0.005 0.000 0.914 218 R CB 1.665 31.962 30.300 -0.005 0.000 1.191 218 R HN 0.154 nan 8.270 nan 0.000 0.435 219 S N 2.119 117.793 115.700 -0.044 0.000 2.664 219 S HA 0.640 5.110 4.470 0.000 0.000 0.304 219 S C -1.200 173.221 174.600 -0.299 0.000 1.099 219 S CA -0.780 57.306 58.200 -0.191 0.000 1.003 219 S CB 1.743 64.848 63.200 -0.158 0.000 1.092 219 S HN 0.553 nan 8.310 nan 0.000 0.525 220 R N 1.272 121.448 120.500 -0.539 0.000 2.518 220 R HA 0.486 4.826 4.340 0.000 0.000 0.296 220 R C -2.379 173.498 176.300 -0.705 0.000 1.080 220 R CA -0.317 55.483 56.100 -0.501 0.000 0.922 220 R CB 0.018 30.136 30.300 -0.303 0.000 1.184 220 R HN 0.623 nan 8.270 nan 0.000 0.445 221 Y N 3.369 123.460 120.300 -0.348 0.000 2.549 221 Y HA 0.610 5.160 4.550 0.000 0.000 0.339 221 Y C -0.659 175.000 175.900 -0.402 0.000 1.053 221 Y CA -0.545 57.422 58.100 -0.222 0.000 1.105 221 Y CB 1.830 40.327 38.460 0.062 0.000 1.258 221 Y HN 0.452 nan 8.280 nan 0.000 0.478 222 Y N -0.257 120.079 120.300 0.060 0.000 2.562 222 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 222 Y C -0.832 174.889 175.900 -0.298 0.000 1.045 222 Y CA -1.429 56.611 58.100 -0.099 0.000 1.028 222 Y CB 2.143 40.357 38.460 -0.409 0.000 1.297 222 Y HN 0.386 nan 8.280 nan 0.000 0.463 223 V N -0.657 119.198 119.914 -0.099 0.000 2.888 223 V HA 0.510 4.630 4.120 0.000 0.000 0.309 223 V C -0.993 175.005 176.094 -0.160 0.000 1.114 223 V CA -1.102 61.024 62.300 -0.290 0.000 0.940 223 V CB 1.741 33.312 31.823 -0.420 0.000 1.021 223 V HN 0.864 nan 8.190 nan 0.000 0.426 224 Q N 2.556 122.295 119.800 -0.101 0.000 2.332 224 Q HA 0.609 4.949 4.340 0.000 0.000 0.263 224 Q C -0.589 175.412 176.000 0.001 0.000 0.979 224 Q CA -0.110 55.723 55.803 0.049 0.000 0.885 224 Q CB 1.606 30.336 28.738 -0.014 0.000 1.218 224 Q HN 1.527 nan 8.270 nan 0.000 0.405 225 V N 0.935 120.895 119.914 0.077 0.000 3.078 225 V HA 0.689 4.809 4.120 0.000 0.000 0.311 225 V C -2.825 173.369 176.094 0.167 0.000 1.138 225 V CA -2.638 59.700 62.300 0.064 0.000 1.007 225 V CB 1.585 33.358 31.823 -0.082 0.000 1.045 225 V HN 0.734 nan 8.190 nan 0.000 0.432 226 P HA 0.339 nan 4.420 nan 0.000 0.270 226 P C 0.856 178.248 177.300 0.153 0.000 1.223 226 P CA -0.150 63.058 63.100 0.180 0.000 0.785 226 P CB 0.512 32.309 31.700 0.162 0.000 0.923 227 L N 0.754 122.053 121.223 0.127 0.000 2.549 227 L HA -0.091 4.249 4.340 0.000 0.000 0.229 227 L C 1.808 178.732 176.870 0.090 0.000 1.158 227 L CA 1.388 56.284 54.840 0.094 0.000 0.842 227 L CB -1.050 41.045 42.059 0.060 0.000 0.952 227 L HN 0.503 nan 8.230 nan 0.000 0.452 228 T N -4.574 110.042 114.554 0.103 0.000 3.100 228 T HA 0.063 4.413 4.350 0.000 0.000 0.253 228 T C 0.783 175.557 174.700 0.123 0.000 1.118 228 T CA -0.176 61.983 62.100 0.099 0.000 1.058 228 T CB -0.047 68.876 68.868 0.093 0.000 0.953 228 T HN 0.066 nan 8.240 nan 0.000 0.515 229 E N 1.945 122.237 120.200 0.154 0.000 2.366 229 E HA 0.374 4.725 4.350 0.000 0.000 0.266 229 E C -0.403 176.302 176.600 0.175 0.000 1.051 229 E CA -0.007 56.521 56.400 0.214 0.000 0.884 229 E CB 0.981 30.849 29.700 0.279 0.000 1.006 229 E HN 0.501 nan 8.360 nan 0.000 0.417 230 K N 0.919 121.448 120.400 0.215 0.000 2.270 230 K HA 0.226 4.546 4.320 0.000 0.000 0.255 230 K C 0.804 177.542 176.600 0.231 0.000 0.936 230 K CA -0.544 55.842 56.287 0.166 0.000 0.809 230 K CB 2.351 34.927 32.500 0.127 0.000 1.131 230 K HN 0.142 nan 8.250 nan 0.000 0.427 231 V N 3.051 123.057 119.914 0.152 0.000 2.490 231 V HA -0.216 3.904 4.120 0.000 0.000 0.250 231 V C 1.861 178.066 176.094 0.185 0.000 1.061 231 V CA 2.048 64.439 62.300 0.151 0.000 1.064 231 V CB -0.372 31.489 31.823 0.062 0.000 0.670 231 V HN 0.851 nan 8.190 nan 0.000 0.461 232 E N -0.835 119.446 120.200 0.134 0.000 2.409 232 E HA -0.214 4.136 4.350 0.000 0.000 0.198 232 E C 1.102 177.764 176.600 0.104 0.000 1.024 232 E CA 1.288 57.749 56.400 0.101 0.000 0.861 232 E CB -0.413 29.326 29.700 0.064 0.000 0.788 232 E HN 0.611 nan 8.360 nan 0.000 0.521 233 D N -0.303 120.189 120.400 0.153 0.000 2.349 233 D HA 0.028 4.668 4.640 0.000 0.000 0.215 233 D C -0.645 175.615 176.300 -0.068 0.000 1.016 233 D CA 0.324 54.349 54.000 0.042 0.000 0.870 233 D CB -0.099 40.723 40.800 0.036 0.000 0.917 233 D HN 0.213 nan 8.370 nan 0.000 0.524 234 W N 2.025 123.339 121.300 0.023 0.000 2.322 234 W HA 0.320 4.980 4.660 0.000 0.000 0.321 234 W C 0.333 176.860 176.519 0.012 0.000 0.991 234 W CA -0.819 56.544 57.345 0.030 0.000 1.448 234 W CB 0.521 30.015 29.460 0.057 0.000 1.239 234 W HN -0.263 nan 8.180 nan 0.000 0.399 235 S N 0.343 116.122 115.700 0.131 0.000 2.614 235 S HA 0.113 4.583 4.470 0.000 0.000 0.265 235 S C 0.944 175.616 174.600 0.121 0.000 1.303 235 S CA -0.325 57.932 58.200 0.096 0.000 1.000 235 S CB 1.407 64.637 63.200 0.049 0.000 0.935 235 S HN 0.429 nan 8.310 nan 0.000 0.551 236 D N 0.870 121.317 120.400 0.079 0.000 2.104 236 D HA -0.153 4.487 4.640 0.000 0.000 0.194 236 D C 1.777 178.172 176.300 0.159 0.000 0.994 236 D CA 1.863 55.887 54.000 0.040 0.000 0.830 236 D CB -0.537 40.351 40.800 0.148 0.000 0.959 236 D HN 0.890 nan 8.370 nan 0.000 0.452 237 E N 0.608 120.939 120.200 0.219 0.000 2.065 237 E HA -0.273 4.077 4.350 0.000 0.000 0.201 237 E C 2.186 178.896 176.600 0.183 0.000 1.016 237 E CA 1.276 57.815 56.400 0.232 0.000 0.818 237 E CB 0.032 29.808 29.700 0.127 0.000 0.749 237 E HN 0.103 nan 8.360 nan 0.000 0.453 238 R N -0.715 119.852 120.500 0.112 0.000 2.096 238 R HA -0.160 4.180 4.340 0.000 0.000 0.235 238 R C 2.316 178.728 176.300 0.187 0.000 1.127 238 R CA 1.457 57.587 56.100 0.050 0.000 0.968 238 R CB -0.419 29.808 30.300 -0.121 0.000 0.861 238 R HN 0.293 nan 8.270 nan 0.000 0.440 239 F N -0.091 119.932 119.950 0.121 0.000 2.102 239 F HA -0.185 4.342 4.527 0.000 0.000 0.298 239 F C 1.516 177.262 175.800 -0.089 0.000 1.105 239 F CA 1.742 59.762 58.000 0.034 0.000 1.239 239 F CB -0.402 38.431 39.000 -0.277 0.000 0.991 239 F HN 0.064 nan 8.300 nan 0.000 0.474 240 W N 0.296 121.708 121.300 0.186 0.000 2.338 240 W HA -0.215 4.445 4.660 0.000 0.000 0.304 240 W C 2.562 179.011 176.519 -0.116 0.000 1.212 240 W CA 1.444 58.793 57.345 0.005 0.000 1.264 240 W CB -1.048 28.434 29.460 0.037 0.000 1.142 240 W HN -0.138 nan 8.180 nan 0.000 0.512 241 T N -0.121 114.526 114.554 0.154 0.000 2.746 241 T HA -0.253 4.097 4.350 0.000 0.000 0.267 241 T C 1.425 176.098 174.700 -0.046 0.000 1.039 241 T CA 1.814 63.936 62.100 0.037 0.000 1.142 241 T CB -0.309 68.575 68.868 0.026 0.000 0.866 241 T HN 0.050 nan 8.240 nan 0.000 0.444 242 E N 1.066 121.222 120.200 -0.073 0.000 2.047 242 E HA 0.003 4.353 4.350 0.000 0.000 0.191 242 E C 2.061 178.502 176.600 -0.265 0.000 0.987 242 E CA 0.702 57.031 56.400 -0.119 0.000 0.799 242 E CB -0.639 29.074 29.700 0.021 0.000 0.752 242 E HN 0.348 nan 8.360 nan 0.000 0.449 243 L N 0.456 121.430 121.223 -0.415 0.000 2.012 243 L HA -0.266 4.074 4.340 0.000 0.000 0.210 243 L C 2.191 178.890 176.870 -0.283 0.000 1.073 243 L CA 1.891 56.463 54.840 -0.447 0.000 0.748 243 L CB -0.306 41.459 42.059 -0.490 0.000 0.891 243 L HN 0.186 nan 8.230 nan 0.000 0.431 244 K N -0.397 119.894 120.400 -0.182 0.000 2.063 244 K HA -0.195 4.125 4.320 0.000 0.000 0.208 244 K C 2.001 178.492 176.600 -0.181 0.000 1.048 244 K CA 1.547 57.747 56.287 -0.145 0.000 0.928 244 K CB -0.263 32.187 32.500 -0.084 0.000 0.713 244 K HN 0.442 nan 8.250 nan 0.000 0.442 245 A N 1.198 123.901 122.820 -0.195 0.000 2.070 245 A HA -0.139 4.181 4.320 0.000 0.000 0.220 245 A C 1.696 178.988 177.584 -0.488 0.000 1.159 245 A CA 1.175 53.076 52.037 -0.228 0.000 0.656 245 A CB -0.231 18.675 19.000 -0.156 0.000 0.800 245 A HN 0.231 nan 8.150 nan 0.000 0.453 246 R N -1.237 118.934 120.500 -0.549 0.000 2.334 246 R HA 0.375 4.716 4.340 0.000 0.000 0.216 246 R C -0.483 175.526 176.300 -0.486 0.000 0.905 246 R CA -0.089 55.504 56.100 -0.846 0.000 1.064 246 R CB 0.045 30.025 30.300 -0.533 0.000 1.046 246 R HN 0.381 nan 8.270 nan 0.000 0.508 247 L N 0.604 121.645 121.223 -0.303 0.000 2.303 247 L HA 0.494 4.834 4.340 0.000 0.000 0.266 247 L C -2.283 174.536 176.870 -0.085 0.000 1.011 247 L CA -2.613 52.133 54.840 -0.156 0.000 0.818 247 L CB 1.237 43.213 42.059 -0.139 0.000 1.326 247 L HN -0.302 nan 8.230 nan 0.000 0.435 248 P HA 0.025 nan 4.420 nan 0.000 0.266 248 P C 0.147 177.426 177.300 -0.035 0.000 1.195 248 P CA 0.056 63.142 63.100 -0.023 0.000 0.768 248 P CB 0.951 32.641 31.700 -0.018 0.000 0.838 249 A N 4.342 127.144 122.820 -0.029 0.000 1.927 249 A HA -0.261 4.059 4.320 0.000 0.000 0.220 249 A C 1.897 179.462 177.584 -0.032 0.000 1.185 249 A CA 1.969 53.987 52.037 -0.032 0.000 0.639 249 A CB -0.939 18.046 19.000 -0.025 0.000 0.820 249 A HN 0.707 nan 8.150 nan 0.000 0.451 250 E N 0.002 120.187 120.200 -0.025 0.000 2.150 250 E HA -0.105 4.245 4.350 0.000 0.000 0.193 250 E C 1.900 178.488 176.600 -0.021 0.000 0.985 250 E CA 1.598 57.985 56.400 -0.021 0.000 0.814 250 E CB -0.777 28.914 29.700 -0.014 0.000 0.752 250 E HN 0.382 nan 8.360 nan 0.000 0.466 251 V N 2.036 121.937 119.914 -0.022 0.000 2.407 251 V HA -0.123 3.997 4.120 0.000 0.000 0.245 251 V C 2.741 178.812 176.094 -0.038 0.000 1.041 251 V CA 1.635 63.923 62.300 -0.019 0.000 1.040 251 V CB -0.781 31.033 31.823 -0.016 0.000 0.671 251 V HN 0.409 nan 8.190 nan 0.000 0.455 252 A N 1.153 123.940 122.820 -0.055 0.000 1.940 252 A HA -0.262 4.058 4.320 0.000 0.000 0.219 252 A C 2.149 179.689 177.584 -0.072 0.000 1.176 252 A CA 1.956 53.949 52.037 -0.075 0.000 0.631 252 A CB -0.520 18.432 19.000 -0.080 0.000 0.814 252 A HN 0.801 nan 8.150 nan 0.000 0.446 253 E N -1.162 119.004 120.200 -0.057 0.000 2.482 253 E HA -0.053 4.297 4.350 0.000 0.000 0.196 253 E C 0.998 177.565 176.600 -0.055 0.000 1.047 253 E CA 0.651 57.018 56.400 -0.055 0.000 0.869 253 E CB 0.038 29.712 29.700 -0.043 0.000 0.836 253 E HN 0.298 nan 8.360 nan 0.000 0.520 254 K N 0.627 120.997 120.400 -0.049 0.000 2.358 254 K HA 0.171 4.491 4.320 0.000 0.000 0.197 254 K C 0.110 176.679 176.600 -0.052 0.000 1.025 254 K CA -0.372 55.891 56.287 -0.040 0.000 1.104 254 K CB 0.361 32.850 32.500 -0.017 0.000 0.855 254 K HN 0.164 nan 8.250 nan 0.000 0.531 255 L N 1.899 123.072 121.223 -0.083 0.000 2.410 255 L HA 0.082 4.422 4.340 0.000 0.000 0.273 255 L C -0.521 176.236 176.870 -0.188 0.000 1.144 255 L CA -0.004 54.761 54.840 -0.126 0.000 0.863 255 L CB 0.820 42.774 42.059 -0.175 0.000 1.140 255 L HN -0.243 nan 8.230 nan 0.000 0.463 256 V N 5.361 125.170 119.914 -0.176 0.000 2.348 256 V HA 0.376 4.496 4.120 0.000 0.000 0.270 256 V C 0.624 176.473 176.094 -0.408 0.000 1.037 256 V CA -0.247 61.923 62.300 -0.217 0.000 0.872 256 V CB 0.889 32.646 31.823 -0.110 0.000 1.002 256 V HN 0.975 nan 8.190 nan 0.000 0.464 257 T N 2.152 116.320 114.554 -0.643 0.000 2.849 257 T HA 0.911 5.261 4.350 0.000 0.000 0.276 257 T C 0.244 174.549 174.700 -0.657 0.000 0.971 257 T CA -0.107 61.234 62.100 -1.264 0.000 0.949 257 T CB 1.947 69.804 68.868 -1.684 0.000 1.093 257 T HN 1.197 nan 8.240 nan 0.000 0.545 258 G N -0.052 108.459 108.800 -0.482 0.000 2.325 258 G HA2 0.499 4.459 3.960 0.000 0.000 0.297 258 G HA3 0.499 4.459 3.960 0.000 0.000 0.297 258 G C -3.375 171.718 174.900 0.323 0.000 1.448 258 G CA -1.076 44.020 45.100 -0.008 0.000 0.838 258 G HN 0.717 nan 8.290 nan 0.000 0.579 259 P HA 0.282 nan 4.420 nan 0.000 0.268 259 P C 0.429 177.829 177.300 0.168 0.000 1.205 259 P CA 0.151 63.368 63.100 0.195 0.000 0.771 259 P CB 1.126 32.887 31.700 0.102 0.000 0.858 260 S N 2.157 117.915 115.700 0.095 0.000 2.584 260 S HA 0.241 4.711 4.470 0.000 0.000 0.273 260 S C 1.246 175.839 174.600 -0.011 0.000 1.311 260 S CA -0.747 57.454 58.200 0.001 0.000 1.034 260 S CB 0.596 63.719 63.200 -0.129 0.000 0.939 260 S HN 0.380 nan 8.310 nan 0.000 0.513 261 L N 0.204 121.411 121.223 -0.027 0.000 2.416 261 L HA 0.405 4.746 4.340 0.000 0.000 0.216 261 L C 1.189 178.028 176.870 -0.051 0.000 1.098 261 L CA 0.543 55.366 54.840 -0.028 0.000 0.840 261 L CB -0.064 41.981 42.059 -0.023 0.000 0.981 261 L HN 0.736 nan 8.230 nan 0.000 0.462 262 E N 0.383 120.531 120.200 -0.087 0.000 2.375 262 E HA 0.371 4.721 4.350 0.000 0.000 0.280 262 E C -1.599 174.906 176.600 -0.159 0.000 0.972 262 E CA -0.466 55.875 56.400 -0.098 0.000 0.782 262 E CB 2.711 32.359 29.700 -0.085 0.000 1.229 262 E HN -0.123 nan 8.360 nan 0.000 0.439 263 K N 1.324 121.642 120.400 -0.135 0.000 2.565 263 K HA 0.437 4.757 4.320 0.000 0.000 0.251 263 K C -1.627 174.917 176.600 -0.093 0.000 0.956 263 K CA -0.447 55.736 56.287 -0.173 0.000 0.809 263 K CB 1.763 34.163 32.500 -0.167 0.000 1.267 263 K HN 0.641 nan 8.250 nan 0.000 0.438 264 S N 2.226 117.880 115.700 -0.077 0.000 2.567 264 S HA 0.566 5.036 4.470 0.000 0.000 0.270 264 S C -0.975 173.638 174.600 0.021 0.000 1.152 264 S CA -0.971 57.221 58.200 -0.014 0.000 0.835 264 S CB 1.041 64.245 63.200 0.006 0.000 1.115 264 S HN 0.433 nan 8.310 nan 0.000 0.459 265 I N 1.470 122.063 120.570 0.038 0.000 2.378 265 I HA 0.647 4.817 4.170 0.000 0.000 0.291 265 I C 0.017 176.183 176.117 0.081 0.000 0.992 265 I CA -0.866 60.475 61.300 0.068 0.000 1.154 265 I CB 1.654 39.679 38.000 0.043 0.000 1.315 265 I HN 0.927 nan 8.210 nan 0.000 0.448 266 A N 9.181 132.071 122.820 0.116 0.000 2.273 266 A HA 0.732 5.052 4.320 0.000 0.000 0.315 266 A C -2.544 175.046 177.584 0.010 0.000 1.256 266 A CA -1.551 50.516 52.037 0.051 0.000 0.851 266 A CB 0.621 19.644 19.000 0.038 0.000 1.172 266 A HN 0.405 nan 8.150 nan 0.000 0.508 267 P HA 0.388 nan 4.420 nan 0.000 0.277 267 P C -0.918 176.312 177.300 -0.116 0.000 1.240 267 P CA -0.289 62.793 63.100 -0.030 0.000 0.798 267 P CB 1.060 32.747 31.700 -0.021 0.000 0.979 268 L N 2.862 124.016 121.223 -0.115 0.000 2.325 268 L HA 0.594 4.934 4.340 0.000 0.000 0.279 268 L C 0.970 177.857 176.870 0.028 0.000 1.054 268 L CA 0.045 54.787 54.840 -0.163 0.000 0.804 268 L CB 0.800 42.685 42.059 -0.291 0.000 1.200 268 L HN 0.577 nan 8.230 nan 0.000 0.436 269 R N 0.697 121.211 120.500 0.023 0.000 2.664 269 R HA 0.740 5.081 4.340 0.000 0.000 0.266 269 R C -1.702 174.656 176.300 0.096 0.000 1.046 269 R CA -0.587 55.554 56.100 0.069 0.000 0.885 269 R CB 1.481 31.711 30.300 -0.116 0.000 1.254 269 R HN 0.468 nan 8.270 nan 0.000 0.465 270 S N 1.968 117.751 115.700 0.138 0.000 2.482 270 S HA 0.725 5.196 4.470 0.000 0.000 0.303 270 S C -1.685 173.017 174.600 0.171 0.000 1.091 270 S CA -0.539 57.746 58.200 0.143 0.000 1.057 270 S CB 1.069 64.384 63.200 0.192 0.000 1.031 270 S HN 0.463 nan 8.310 nan 0.000 0.485 271 F N 2.949 122.876 119.950 -0.038 0.000 2.651 271 F HA 0.594 5.121 4.527 0.000 0.000 0.329 271 F C -1.820 173.993 175.800 0.023 0.000 1.186 271 F CA -0.463 57.549 58.000 0.021 0.000 1.046 271 F CB 0.899 39.901 39.000 0.005 0.000 1.296 271 F HN 0.354 nan 8.300 nan 0.000 0.497 272 V N 6.565 126.236 119.914 -0.405 0.000 2.709 272 V HA 0.664 4.784 4.120 0.000 0.000 0.308 272 V C -1.208 174.728 176.094 -0.263 0.000 1.062 272 V CA -0.976 61.139 62.300 -0.307 0.000 0.901 272 V CB 1.735 33.224 31.823 -0.556 0.000 1.003 272 V HN 0.671 nan 8.190 nan 0.000 0.425 273 V N 3.850 123.692 119.914 -0.120 0.000 2.555 273 V HA 0.657 4.777 4.120 0.000 0.000 0.302 273 V C -0.646 175.526 176.094 0.131 0.000 1.038 273 V CA -0.130 62.161 62.300 -0.015 0.000 0.887 273 V CB 2.084 33.915 31.823 0.014 0.000 0.991 273 V HN 1.038 nan 8.190 nan 0.000 0.434 274 E N 7.761 128.082 120.200 0.201 0.000 2.256 274 E HA 0.480 4.830 4.350 0.000 0.000 0.268 274 E C -2.649 174.028 176.600 0.129 0.000 0.877 274 E CA -1.677 54.840 56.400 0.194 0.000 0.757 274 E CB 2.800 32.677 29.700 0.295 0.000 1.183 274 E HN 0.545 nan 8.360 nan 0.000 0.418 275 P HA 0.202 nan 4.420 nan 0.000 0.302 275 P C -0.120 177.248 177.300 0.114 0.000 1.307 275 P CA -0.382 62.782 63.100 0.107 0.000 0.754 275 P CB 0.985 32.747 31.700 0.104 0.000 1.298 276 M N -1.156 118.529 119.600 0.141 0.000 2.560 276 M HA 0.150 4.630 4.480 0.000 0.000 0.297 276 M C 0.439 176.894 176.300 0.259 0.000 1.201 276 M CA 0.216 55.630 55.300 0.189 0.000 0.973 276 M CB -0.013 32.703 32.600 0.193 0.000 1.401 276 M HN 0.330 nan 8.290 nan 0.000 0.497 277 Q N -1.031 118.877 119.800 0.180 0.000 2.534 277 Q HA 0.471 4.812 4.340 0.000 0.000 0.290 277 Q C -1.316 174.721 176.000 0.062 0.000 0.991 277 Q CA -1.038 54.810 55.803 0.075 0.000 0.783 277 Q CB 1.920 30.722 28.738 0.107 0.000 1.470 277 Q HN 0.228 nan 8.270 nan 0.000 0.406 278 H N -0.412 118.545 119.070 -0.189 0.000 3.287 278 H HA 0.455 5.011 4.556 0.000 0.000 0.329 278 H C 0.178 175.395 175.328 -0.185 0.000 1.130 278 H CA 1.001 56.968 56.048 -0.134 0.000 1.593 278 H CB 0.834 30.541 29.762 -0.092 0.000 1.916 278 H HN 1.136 nan 8.280 nan 0.000 0.503 279 G N 4.075 112.651 108.800 -0.373 0.000 2.561 279 G HA2 -0.339 3.621 3.960 0.000 0.000 0.289 279 G HA3 -0.339 3.621 3.960 0.000 0.000 0.289 279 G C 0.773 175.484 174.900 -0.315 0.000 1.169 279 G CA 0.219 45.109 45.100 -0.351 0.000 0.980 279 G HN 0.559 nan 8.290 nan 0.000 0.550 280 R N 0.042 120.397 120.500 -0.242 0.000 2.320 280 R HA 0.248 4.588 4.340 0.000 0.000 0.211 280 R C 0.708 176.867 176.300 -0.236 0.000 0.931 280 R CA 0.189 56.226 56.100 -0.105 0.000 1.071 280 R CB -0.551 29.727 30.300 -0.036 0.000 1.025 280 R HN 0.443 nan 8.270 nan 0.000 0.495 281 L N 0.579 121.541 121.223 -0.436 0.000 2.296 281 L HA 0.470 4.810 4.340 0.000 0.000 0.286 281 L C -1.178 175.332 176.870 -0.600 0.000 1.023 281 L CA -0.447 54.201 54.840 -0.321 0.000 0.812 281 L CB 0.750 42.734 42.059 -0.124 0.000 1.223 281 L HN -0.187 nan 8.230 nan 0.000 0.421 282 F N 5.311 125.258 119.950 -0.006 0.000 2.507 282 F HA 0.542 5.069 4.527 0.000 0.000 0.325 282 F C -0.381 175.418 175.800 -0.002 0.000 1.116 282 F CA -0.689 57.275 58.000 -0.060 0.000 0.930 282 F CB 1.485 40.272 39.000 -0.355 0.000 1.146 282 F HN 0.227 nan 8.300 nan 0.000 0.447 283 L N 3.324 124.697 121.223 0.250 0.000 2.334 283 L HA 0.853 5.193 4.340 0.000 0.000 0.277 283 L C -0.084 176.931 176.870 0.241 0.000 1.075 283 L CA -0.772 54.177 54.840 0.182 0.000 0.804 283 L CB 1.422 43.559 42.059 0.130 0.000 1.174 283 L HN 0.784 nan 8.230 nan 0.000 0.438 284 A N 1.766 124.661 122.820 0.124 0.000 2.486 284 A HA 0.798 5.118 4.320 0.000 0.000 0.300 284 A C 0.062 177.644 177.584 -0.004 0.000 1.048 284 A CA 0.149 52.259 52.037 0.122 0.000 0.696 284 A CB 1.514 20.603 19.000 0.148 0.000 1.278 284 A HN 0.992 nan 8.150 nan 0.000 0.405 285 G N 1.623 110.390 108.800 -0.054 0.000 2.539 285 G HA2 -0.230 3.731 3.960 0.000 0.000 0.256 285 G HA3 -0.230 3.731 3.960 0.000 0.000 0.256 285 G C 0.352 175.069 174.900 -0.304 0.000 1.233 285 G CA 0.764 45.813 45.100 -0.086 0.000 0.936 285 G HN 0.844 nan 8.290 nan 0.000 0.571 286 D N 0.817 121.157 120.400 -0.101 0.000 2.311 286 D HA 0.127 4.767 4.640 0.000 0.000 0.212 286 D C 2.575 178.853 176.300 -0.038 0.000 0.972 286 D CA 1.931 55.900 54.000 -0.052 0.000 0.887 286 D CB -0.560 40.252 40.800 0.020 0.000 0.915 286 D HN 0.890 nan 8.370 nan 0.000 0.497 287 A N 0.129 122.905 122.820 -0.074 0.000 2.015 287 A HA 0.123 4.443 4.320 0.000 0.000 0.219 287 A C 2.135 179.714 177.584 -0.010 0.000 1.163 287 A CA 1.653 53.661 52.037 -0.049 0.000 0.646 287 A CB -0.091 18.888 19.000 -0.035 0.000 0.806 287 A HN 0.238 nan 8.150 nan 0.000 0.448 288 A N -1.230 121.527 122.820 -0.105 0.000 2.167 288 A HA 0.475 4.795 4.320 0.000 0.000 0.208 288 A C 0.559 178.218 177.584 0.125 0.000 1.198 288 A CA 0.917 52.939 52.037 -0.025 0.000 0.863 288 A CB 0.033 18.971 19.000 -0.104 0.000 0.904 288 A HN 0.841 nan 8.150 nan 0.000 0.484 289 H N -2.721 116.508 119.070 0.266 0.000 3.068 289 H HA 0.689 5.245 4.556 0.000 0.000 0.342 289 H C -1.506 173.910 175.328 0.147 0.000 1.284 289 H CA -1.368 54.838 56.048 0.263 0.000 1.181 289 H CB 0.260 30.021 29.762 -0.000 0.000 1.898 289 H HN -0.069 nan 8.280 nan 0.000 0.540 290 I N 2.138 122.886 120.570 0.297 0.000 2.608 290 I HA 0.567 4.737 4.170 0.000 0.000 0.295 290 I C -0.196 175.933 176.117 0.021 0.000 1.049 290 I CA -1.032 60.301 61.300 0.056 0.000 1.063 290 I CB 1.883 39.761 38.000 -0.202 0.000 1.248 290 I HN 0.733 nan 8.210 nan 0.000 0.424 291 V N 2.832 122.724 119.914 -0.036 0.000 2.876 291 V HA 0.685 4.805 4.120 0.000 0.000 0.312 291 V C -2.799 173.217 176.094 -0.131 0.000 1.085 291 V CA -2.438 59.828 62.300 -0.056 0.000 0.945 291 V CB 1.784 33.570 31.823 -0.062 0.000 1.017 291 V HN 0.486 nan 8.190 nan 0.000 0.428 292 P HA 0.261 nan 4.420 nan 0.000 0.268 292 P C -2.082 174.978 177.300 -0.401 0.000 1.205 292 P CA -1.225 61.656 63.100 -0.365 0.000 0.771 292 P CB 0.209 31.616 31.700 -0.488 0.000 0.858 293 P HA -0.123 nan 4.420 nan 0.000 0.231 293 P C 0.853 177.992 177.300 -0.269 0.000 1.158 293 P CA 1.171 63.954 63.100 -0.528 0.000 0.763 293 P CB -0.447 30.763 31.700 -0.818 0.000 0.805 294 T N -0.301 114.100 114.554 -0.255 0.000 2.721 294 T HA -0.141 4.209 4.350 0.000 0.000 0.268 294 T C 2.003 176.789 174.700 0.145 0.000 1.038 294 T CA 1.965 64.155 62.100 0.151 0.000 1.145 294 T CB -0.971 67.868 68.868 -0.049 0.000 0.858 294 T HN 0.266 nan 8.240 nan 0.000 0.459 295 G N -0.112 108.676 108.800 -0.020 0.000 3.042 295 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 295 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 295 G C 0.758 175.724 174.900 0.110 0.000 1.166 295 G CA 0.249 45.363 45.100 0.023 0.000 0.767 295 G HN 0.810 nan 8.290 nan 0.000 0.546 296 A N -0.044 122.833 122.820 0.096 0.000 2.791 296 A HA -0.146 4.174 4.320 0.000 0.000 0.292 296 A C 1.594 179.176 177.584 -0.002 0.000 1.487 296 A CA 1.434 53.504 52.037 0.055 0.000 0.760 296 A CB -1.531 17.507 19.000 0.064 0.000 1.031 296 A HN 0.290 nan 8.150 nan 0.000 0.503 297 K N -1.079 119.322 120.400 0.002 0.000 2.354 297 K HA 0.154 4.474 4.320 0.000 0.000 0.194 297 K C 2.135 178.729 176.600 -0.011 0.000 1.045 297 K CA 0.971 57.255 56.287 -0.005 0.000 1.026 297 K CB -0.488 32.020 32.500 0.012 0.000 0.866 297 K HN 0.663 nan 8.250 nan 0.000 0.530 298 G N 2.400 111.195 108.800 -0.009 0.000 2.628 298 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 298 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 298 G C 1.458 176.385 174.900 0.045 0.000 1.240 298 G CA 1.004 46.114 45.100 0.016 0.000 0.792 298 G HN 0.254 nan 8.290 nan 0.000 0.593 299 L N 1.200 122.445 121.223 0.036 0.000 2.083 299 L HA -0.022 4.318 4.340 0.000 0.000 0.209 299 L C 2.343 179.245 176.870 0.052 0.000 1.083 299 L CA 1.905 56.773 54.840 0.048 0.000 0.752 299 L CB -0.644 41.441 42.059 0.044 0.000 0.899 299 L HN 0.173 nan 8.230 nan 0.000 0.433 300 N N -0.517 118.205 118.700 0.038 0.000 2.244 300 N HA -0.145 4.596 4.740 0.000 0.000 0.183 300 N C 1.871 177.389 175.510 0.013 0.000 1.016 300 N CA 1.483 54.556 53.050 0.039 0.000 0.866 300 N CB -0.175 38.326 38.487 0.023 0.000 0.980 300 N HN 0.416 nan 8.380 nan 0.000 0.430 301 L N 0.578 121.798 121.223 -0.005 0.000 2.240 301 L HA 0.033 4.374 4.340 0.000 0.000 0.211 301 L C 2.404 179.305 176.870 0.052 0.000 1.106 301 L CA 0.328 55.140 54.840 -0.047 0.000 0.793 301 L CB -0.294 41.674 42.059 -0.151 0.000 0.927 301 L HN 0.072 nan 8.230 nan 0.000 0.446 302 A N 0.276 123.161 122.820 0.109 0.000 1.902 302 A HA -0.173 4.147 4.320 0.000 0.000 0.217 302 A C 2.530 180.162 177.584 0.080 0.000 1.181 302 A CA 1.684 53.790 52.037 0.114 0.000 0.623 302 A CB -0.569 18.484 19.000 0.089 0.000 0.818 302 A HN 0.384 nan 8.150 nan 0.000 0.443 303 A N 0.388 123.249 122.820 0.068 0.000 1.902 303 A HA -0.099 4.221 4.320 0.000 0.000 0.217 303 A C 2.502 180.118 177.584 0.052 0.000 1.181 303 A CA 2.364 54.456 52.037 0.091 0.000 0.623 303 A CB -0.970 18.113 19.000 0.138 0.000 0.818 303 A HN 0.930 nan 8.150 nan 0.000 0.443 304 S N 0.142 115.770 115.700 -0.121 0.000 2.402 304 S HA -0.149 4.321 4.470 0.000 0.000 0.229 304 S C 1.373 175.881 174.600 -0.153 0.000 1.021 304 S CA 1.281 59.227 58.200 -0.423 0.000 0.974 304 S CB -0.447 62.298 63.200 -0.759 0.000 0.800 304 S HN 0.506 nan 8.310 nan 0.000 0.484 305 D N 1.748 122.138 120.400 -0.016 0.000 2.097 305 D HA -0.011 4.630 4.640 0.000 0.000 0.197 305 D C 2.169 178.594 176.300 0.210 0.000 0.984 305 D CA 0.930 54.999 54.000 0.115 0.000 0.826 305 D CB -0.681 40.237 40.800 0.196 0.000 0.973 305 D HN 0.285 nan 8.370 nan 0.000 0.460 306 V N 0.640 120.642 119.914 0.148 0.000 2.295 306 V HA -0.229 3.891 4.120 0.000 0.000 0.246 306 V C 2.591 178.790 176.094 0.176 0.000 1.049 306 V CA 1.933 64.316 62.300 0.138 0.000 1.024 306 V CB -0.524 31.355 31.823 0.093 0.000 0.648 306 V HN 0.202 nan 8.190 nan 0.000 0.447 307 S N -0.734 115.077 115.700 0.184 0.000 2.370 307 S HA -0.223 4.247 4.470 0.000 0.000 0.226 307 S C 2.059 176.808 174.600 0.248 0.000 1.033 307 S CA 2.384 60.747 58.200 0.271 0.000 1.011 307 S CB -0.357 63.060 63.200 0.362 0.000 0.852 307 S HN 0.722 nan 8.310 nan 0.000 0.457 308 T N 2.576 117.236 114.554 0.176 0.000 2.701 308 T HA -0.033 4.317 4.350 0.000 0.000 0.263 308 T C 1.711 176.507 174.700 0.160 0.000 1.040 308 T CA 1.386 63.580 62.100 0.157 0.000 1.147 308 T CB -0.581 68.365 68.868 0.129 0.000 0.865 308 T HN 0.312 nan 8.240 nan 0.000 0.426 309 L N 0.692 122.032 121.223 0.195 0.000 2.042 309 L HA -0.067 4.273 4.340 0.000 0.000 0.210 309 L C 2.191 179.010 176.870 -0.085 0.000 1.076 309 L CA 1.688 56.465 54.840 -0.104 0.000 0.749 309 L CB -1.000 40.900 42.059 -0.265 0.000 0.893 309 L HN 0.347 nan 8.230 nan 0.000 0.432 310 Y N 0.610 120.874 120.300 -0.061 0.000 2.097 310 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 310 Y C 2.641 178.521 175.900 -0.032 0.000 1.152 310 Y CA 2.046 60.122 58.100 -0.039 0.000 1.136 310 Y CB -0.455 38.009 38.460 0.007 0.000 0.975 310 Y HN 0.143 nan 8.280 nan 0.000 0.498 311 R N -0.113 120.211 120.500 -0.294 0.000 2.189 311 R HA -0.072 4.269 4.340 0.000 0.000 0.223 311 R C 2.238 178.383 176.300 -0.257 0.000 1.092 311 R CA 1.384 57.250 56.100 -0.390 0.000 0.989 311 R CB -0.255 29.956 30.300 -0.147 0.000 0.876 311 R HN 0.417 nan 8.270 nan 0.000 0.457 312 L N -0.116 120.989 121.223 -0.196 0.000 2.162 312 L HA -0.061 4.279 4.340 0.000 0.000 0.205 312 L C 1.996 178.713 176.870 -0.255 0.000 1.086 312 L CA 0.733 55.454 54.840 -0.198 0.000 0.778 312 L CB -0.154 41.789 42.059 -0.194 0.000 0.928 312 L HN 0.179 nan 8.230 nan 0.000 0.446 313 L N -0.579 120.479 121.223 -0.275 0.000 2.201 313 L HA -0.186 4.154 4.340 0.000 0.000 0.212 313 L C 2.421 179.266 176.870 -0.041 0.000 1.105 313 L CA 0.797 55.518 54.840 -0.198 0.000 0.775 313 L CB -0.216 41.785 42.059 -0.097 0.000 0.913 313 L HN 0.287 nan 8.230 nan 0.000 0.440 314 L N -0.325 120.803 121.223 -0.158 0.000 2.056 314 L HA -0.200 4.140 4.340 0.000 0.000 0.207 314 L C 2.617 179.445 176.870 -0.071 0.000 1.078 314 L CA 1.417 56.180 54.840 -0.128 0.000 0.749 314 L CB -0.177 41.689 42.059 -0.322 0.000 0.901 314 L HN 0.256 nan 8.230 nan 0.000 0.433 315 K N -0.391 119.942 120.400 -0.112 0.000 2.057 315 K HA -0.130 4.190 4.320 0.000 0.000 0.206 315 K C 2.118 178.674 176.600 -0.072 0.000 1.050 315 K CA 1.240 57.479 56.287 -0.080 0.000 0.935 315 K CB -0.181 32.268 32.500 -0.086 0.000 0.715 315 K HN 0.287 nan 8.250 nan 0.000 0.439 316 A N 0.871 123.616 122.820 -0.125 0.000 1.865 316 A HA -0.189 4.131 4.320 0.000 0.000 0.217 316 A C 1.957 179.442 177.584 -0.164 0.000 1.191 316 A CA 1.458 53.385 52.037 -0.182 0.000 0.623 316 A CB -0.733 18.065 19.000 -0.335 0.000 0.826 316 A HN 0.246 nan 8.150 nan 0.000 0.444 317 Y N -1.074 119.217 120.300 -0.015 0.000 2.176 317 Y HA -0.006 4.545 4.550 0.000 0.000 0.291 317 Y C 2.649 178.549 175.900 -0.000 0.000 1.122 317 Y CA 1.682 59.791 58.100 0.015 0.000 1.128 317 Y CB -0.342 38.130 38.460 0.020 0.000 1.005 317 Y HN 0.244 nan 8.280 nan 0.000 0.509 318 R N 0.401 120.988 120.500 0.145 0.000 2.090 318 R HA -0.088 4.252 4.340 0.000 0.000 0.228 318 R C 1.014 177.336 176.300 0.036 0.000 1.110 318 R CA 1.681 57.824 56.100 0.071 0.000 0.973 318 R CB 0.022 30.343 30.300 0.034 0.000 0.869 318 R HN 0.381 nan 8.270 nan 0.000 0.440 319 E N -1.625 118.583 120.200 0.015 0.000 2.526 319 E HA 0.163 4.514 4.350 0.000 0.000 0.208 319 E C 0.258 176.855 176.600 -0.004 0.000 0.997 319 E CA 0.320 56.721 56.400 0.001 0.000 0.961 319 E CB 1.393 31.086 29.700 -0.012 0.000 1.030 319 E HN 0.509 nan 8.360 nan 0.000 0.483 320 G N 2.795 111.591 108.800 -0.006 0.000 2.203 320 G HA2 -0.346 3.615 3.960 0.000 0.000 0.263 320 G HA3 -0.346 3.615 3.960 0.000 0.000 0.263 320 G C 0.244 175.128 174.900 -0.026 0.000 1.012 320 G CA 0.086 45.176 45.100 -0.016 0.000 0.749 320 G HN 0.185 nan 8.290 nan 0.000 0.512 321 R N 0.289 120.766 120.500 -0.038 0.000 3.785 321 R HA 0.374 4.714 4.340 0.000 0.000 0.255 321 R C 1.732 177.999 176.300 -0.056 0.000 1.485 321 R CA 0.185 56.262 56.100 -0.038 0.000 1.555 321 R CB 0.467 30.746 30.300 -0.035 0.000 1.362 321 R HN 0.245 nan 8.270 nan 0.000 0.702 322 G N 1.053 109.824 108.800 -0.048 0.000 2.598 322 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 322 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 322 G C 0.920 175.815 174.900 -0.009 0.000 1.131 322 G CA 0.123 45.197 45.100 -0.044 0.000 0.785 322 G HN 0.372 nan 8.290 nan 0.000 0.539 323 E N 0.727 120.927 120.200 -0.001 0.000 2.204 323 E HA -0.022 4.328 4.350 0.000 0.000 0.194 323 E C 2.226 178.834 176.600 0.014 0.000 0.989 323 E CA 0.252 56.661 56.400 0.016 0.000 0.824 323 E CB -0.337 29.370 29.700 0.012 0.000 0.756 323 E HN 0.402 nan 8.360 nan 0.000 0.477 324 L N 0.403 121.620 121.223 -0.011 0.000 2.187 324 L HA -0.170 4.170 4.340 0.000 0.000 0.213 324 L C 2.091 178.959 176.870 -0.002 0.000 1.100 324 L CA 0.789 55.622 54.840 -0.013 0.000 0.765 324 L CB -0.455 41.581 42.059 -0.039 0.000 0.904 324 L HN 0.203 nan 8.230 nan 0.000 0.437 325 L N -0.666 120.544 121.223 -0.021 0.000 2.191 325 L HA -0.186 4.154 4.340 0.000 0.000 0.212 325 L C 2.568 179.540 176.870 0.170 0.000 1.103 325 L CA 0.745 55.584 54.840 -0.001 0.000 0.769 325 L CB -0.509 41.523 42.059 -0.046 0.000 0.908 325 L HN 0.259 nan 8.230 nan 0.000 0.438 326 E N 0.428 120.710 120.200 0.138 0.000 2.209 326 E HA -0.195 4.155 4.350 0.000 0.000 0.196 326 E C 2.137 178.825 176.600 0.146 0.000 0.993 326 E CA 1.016 57.504 56.400 0.147 0.000 0.819 326 E CB -0.095 29.659 29.700 0.091 0.000 0.745 326 E HN 0.482 nan 8.360 nan 0.000 0.477 327 R N -0.538 120.033 120.500 0.118 0.000 2.307 327 R HA -0.058 4.282 4.340 0.000 0.000 0.199 327 R C 1.923 178.293 176.300 0.117 0.000 1.000 327 R CA 0.038 56.193 56.100 0.092 0.000 1.023 327 R CB -0.168 30.164 30.300 0.052 0.000 0.908 327 R HN 0.171 nan 8.270 nan 0.000 0.473 328 Y N 1.302 121.634 120.300 0.054 0.000 2.040 328 Y HA -0.343 4.207 4.550 0.000 0.000 0.275 328 Y C 2.212 178.156 175.900 0.073 0.000 1.171 328 Y CA 2.042 60.175 58.100 0.055 0.000 1.123 328 Y CB -0.383 38.138 38.460 0.101 0.000 0.963 328 Y HN -0.074 nan 8.280 nan 0.000 0.493 329 S N 0.353 116.049 115.700 -0.007 0.000 2.368 329 S HA -0.210 4.260 4.470 0.000 0.000 0.225 329 S C 2.269 176.816 174.600 -0.089 0.000 1.030 329 S CA 1.070 59.212 58.200 -0.096 0.000 0.999 329 S CB -0.924 62.316 63.200 0.067 0.000 0.844 329 S HN 0.660 nan 8.310 nan 0.000 0.459 330 A N 1.689 124.492 122.820 -0.028 0.000 1.858 330 A HA -0.061 4.259 4.320 0.000 0.000 0.216 330 A C 2.091 179.645 177.584 -0.049 0.000 1.190 330 A CA 1.348 53.374 52.037 -0.019 0.000 0.617 330 A CB -0.816 18.186 19.000 0.004 0.000 0.827 330 A HN 0.464 nan 8.150 nan 0.000 0.443 331 I N -0.501 120.029 120.570 -0.068 0.000 2.127 331 I HA -0.364 3.806 4.170 0.000 0.000 0.241 331 I C 2.608 178.648 176.117 -0.128 0.000 1.075 331 I CA 1.457 62.710 61.300 -0.078 0.000 1.334 331 I CB -0.617 37.345 38.000 -0.063 0.000 1.040 331 I HN 0.392 nan 8.210 nan 0.000 0.405 332 C N 0.614 119.778 119.300 -0.227 0.000 2.432 332 C HA -0.122 4.338 4.460 0.000 0.000 0.277 332 C C 2.750 177.635 174.990 -0.175 0.000 1.249 332 C CA 0.553 59.418 59.018 -0.254 0.000 1.725 332 C CB -1.003 26.475 27.740 -0.436 0.000 2.028 332 C HN 0.453 nan 8.230 nan 0.000 0.477 333 L N 0.181 121.330 121.223 -0.123 0.000 2.191 333 L HA -0.157 4.183 4.340 0.000 0.000 0.212 333 L C 2.851 179.738 176.870 0.028 0.000 1.103 333 L CA 1.318 56.129 54.840 -0.048 0.000 0.769 333 L CB -0.613 41.480 42.059 0.057 0.000 0.908 333 L HN 0.355 nan 8.230 nan 0.000 0.438 334 R N -0.312 120.190 120.500 0.003 0.000 2.073 334 R HA -0.187 4.154 4.340 0.000 0.000 0.234 334 R C 2.459 178.758 176.300 -0.001 0.000 1.134 334 R CA 1.578 57.691 56.100 0.021 0.000 0.952 334 R CB -0.260 30.034 30.300 -0.009 0.000 0.850 334 R HN 0.282 nan 8.270 nan 0.000 0.433 335 R N 0.656 121.116 120.500 -0.067 0.000 2.090 335 R HA -0.032 4.308 4.340 0.000 0.000 0.228 335 R C 2.225 178.443 176.300 -0.138 0.000 1.110 335 R CA 1.006 57.047 56.100 -0.097 0.000 0.973 335 R CB -0.108 30.103 30.300 -0.149 0.000 0.869 335 R HN 0.154 nan 8.270 nan 0.000 0.440 336 I N -0.673 119.765 120.570 -0.221 0.000 2.163 336 I HA -0.303 3.867 4.170 0.000 0.000 0.243 336 I C 1.789 177.680 176.117 -0.376 0.000 1.085 336 I CA 1.527 62.591 61.300 -0.392 0.000 1.347 336 I CB -0.320 37.356 38.000 -0.540 0.000 1.044 336 I HN 0.314 nan 8.210 nan 0.000 0.408 337 W N 1.329 122.538 121.300 -0.152 0.000 2.363 337 W HA -0.163 4.497 4.660 0.000 0.000 0.296 337 W C 2.630 179.101 176.519 -0.078 0.000 1.212 337 W CA 0.929 58.191 57.345 -0.138 0.000 1.260 337 W CB -0.117 29.241 29.460 -0.170 0.000 1.131 337 W HN -0.046 nan 8.180 nan 0.000 0.530 338 K N -0.291 120.191 120.400 0.137 0.000 2.097 338 K HA -0.105 4.215 4.320 0.000 0.000 0.205 338 K C 2.194 178.862 176.600 0.113 0.000 1.050 338 K CA 1.342 57.693 56.287 0.107 0.000 0.938 338 K CB -0.436 32.093 32.500 0.047 0.000 0.718 338 K HN 0.096 nan 8.250 nan 0.000 0.442 339 A N 1.308 124.151 122.820 0.039 0.000 1.968 339 A HA -0.125 4.195 4.320 0.000 0.000 0.217 339 A C 1.835 179.482 177.584 0.104 0.000 1.169 339 A CA 1.136 53.215 52.037 0.070 0.000 0.638 339 A CB -0.135 18.841 19.000 -0.038 0.000 0.812 339 A HN 0.141 nan 8.150 nan 0.000 0.446 340 E N -0.190 120.020 120.200 0.016 0.000 2.072 340 E HA -0.174 4.176 4.350 0.000 0.000 0.191 340 E C 2.188 178.932 176.600 0.239 0.000 0.985 340 E CA 0.872 57.294 56.400 0.036 0.000 0.801 340 E CB -0.328 29.281 29.700 -0.152 0.000 0.750 340 E HN 0.642 nan 8.360 nan 0.000 0.452 341 R N 0.043 120.718 120.500 0.291 0.000 2.073 341 R HA -0.146 4.194 4.340 0.000 0.000 0.234 341 R C 2.332 178.983 176.300 0.585 0.000 1.134 341 R CA 1.151 57.499 56.100 0.413 0.000 0.952 341 R CB -0.409 30.068 30.300 0.295 0.000 0.850 341 R HN 0.125 nan 8.270 nan 0.000 0.433 342 F N 1.419 121.534 119.950 0.275 0.000 2.102 342 F HA -0.122 4.405 4.527 0.000 0.000 0.298 342 F C 2.193 178.152 175.800 0.265 0.000 1.105 342 F CA 1.851 59.999 58.000 0.248 0.000 1.239 342 F CB -0.452 38.622 39.000 0.124 0.000 0.991 342 F HN -0.040 nan 8.300 nan 0.000 0.474 343 S N -0.355 115.386 115.700 0.068 0.000 2.399 343 S HA -0.231 4.239 4.470 0.000 0.000 0.231 343 S C 1.583 176.157 174.600 -0.044 0.000 1.022 343 S CA 1.213 59.347 58.200 -0.110 0.000 0.983 343 S CB -0.996 62.194 63.200 -0.016 0.000 0.803 343 S HN 0.757 nan 8.310 nan 0.000 0.480 344 W N 1.085 122.384 121.300 -0.002 0.000 2.381 344 W HA -0.076 4.584 4.660 0.000 0.000 0.301 344 W C 1.931 178.472 176.519 0.036 0.000 1.205 344 W CA 0.786 58.172 57.345 0.070 0.000 1.285 344 W CB -0.706 28.855 29.460 0.168 0.000 1.133 344 W HN 0.349 nan 8.180 nan 0.000 0.521 345 W N 1.208 122.281 121.300 -0.379 0.000 2.354 345 W HA -0.260 4.400 4.660 0.000 0.000 0.315 345 W C 2.370 178.552 176.519 -0.562 0.000 1.206 345 W CA 2.920 59.840 57.345 -0.708 0.000 1.290 345 W CB -0.732 28.553 29.460 -0.291 0.000 1.152 345 W HN -0.193 nan 8.180 nan 0.000 0.489 346 M N 0.051 119.356 119.600 -0.491 0.000 2.080 346 M HA -0.212 4.268 4.480 0.000 0.000 0.260 346 M C 1.849 177.839 176.300 -0.516 0.000 1.068 346 M CA 2.372 57.306 55.300 -0.610 0.000 1.109 346 M CB -1.885 30.377 32.600 -0.563 0.000 1.342 346 M HN -0.007 nan 8.290 nan 0.000 0.405 347 T N 0.784 115.090 114.554 -0.413 0.000 2.746 347 T HA -0.096 4.254 4.350 0.000 0.000 0.267 347 T C 1.928 176.554 174.700 -0.122 0.000 1.039 347 T CA 1.939 63.858 62.100 -0.301 0.000 1.142 347 T CB -0.343 68.207 68.868 -0.531 0.000 0.866 347 T HN 0.605 nan 8.240 nan 0.000 0.444 348 S N 1.640 117.131 115.700 -0.349 0.000 2.428 348 S HA -0.049 4.421 4.470 0.000 0.000 0.230 348 S C 2.201 176.629 174.600 -0.287 0.000 1.014 348 S CA 0.928 58.976 58.200 -0.253 0.000 0.957 348 S CB -0.684 62.124 63.200 -0.653 0.000 0.784 348 S HN 0.505 nan 8.310 nan 0.000 0.499 349 V N -1.436 118.134 119.914 -0.574 0.000 3.354 349 V HA 0.387 4.507 4.120 0.000 0.000 0.258 349 V C 1.783 177.686 176.094 -0.317 0.000 1.159 349 V CA 0.468 62.448 62.300 -0.533 0.000 1.125 349 V CB -0.760 30.509 31.823 -0.923 0.000 0.774 349 V HN 0.451 nan 8.190 nan 0.000 0.464 350 L N -0.789 120.282 121.223 -0.252 0.000 2.556 350 L HA 0.410 4.750 4.340 0.000 0.000 0.226 350 L C 0.801 177.533 176.870 -0.229 0.000 1.089 350 L CA 0.094 54.826 54.840 -0.180 0.000 0.864 350 L CB -0.128 41.812 42.059 -0.198 0.000 1.067 350 L HN 0.371 nan 8.230 nan 0.000 0.477 351 H N -0.531 118.422 119.070 -0.194 0.000 2.508 351 H HA 0.370 4.926 4.556 0.000 0.000 0.344 351 H C -0.171 175.051 175.328 -0.176 0.000 1.192 351 H CA -0.669 55.172 56.048 -0.345 0.000 1.290 351 H CB 1.003 30.268 29.762 -0.829 0.000 1.571 351 H HN -0.151 nan 8.280 nan 0.000 0.555 352 R N 2.472 122.866 120.500 -0.177 0.000 2.198 352 R HA 0.212 4.553 4.340 0.000 0.000 0.339 352 R C -1.307 174.987 176.300 -0.010 0.000 1.020 352 R CA -0.409 55.681 56.100 -0.017 0.000 0.864 352 R CB -0.130 30.157 30.300 -0.021 0.000 1.105 352 R HN 0.356 nan 8.270 nan 0.000 0.463 353 F N 5.847 125.908 119.950 0.185 0.000 2.394 353 F HA 0.380 4.907 4.527 0.000 0.000 0.340 353 F C -1.338 174.575 175.800 0.189 0.000 1.105 353 F CA -2.139 56.027 58.000 0.277 0.000 1.124 353 F CB 1.112 40.250 39.000 0.231 0.000 1.145 353 F HN 0.449 nan 8.300 nan 0.000 0.505 354 P HA 0.091 nan 4.420 nan 0.000 0.275 354 P C -0.833 176.588 177.300 0.202 0.000 1.228 354 P CA -0.108 63.124 63.100 0.220 0.000 0.786 354 P CB 0.836 32.645 31.700 0.182 0.000 0.927 355 D N -0.784 119.705 120.400 0.149 0.000 2.716 355 D HA -0.096 4.544 4.640 0.000 0.000 0.239 355 D C -0.606 175.769 176.300 0.124 0.000 1.125 355 D CA 1.043 55.115 54.000 0.120 0.000 0.681 355 D CB -2.139 38.723 40.800 0.104 0.000 1.070 355 D HN 0.339 nan 8.370 nan 0.000 0.432 356 T N 1.356 115.990 114.554 0.133 0.000 2.749 356 T HA 0.336 4.686 4.350 0.000 0.000 0.287 356 T C 0.433 175.192 174.700 0.099 0.000 0.970 356 T CA -0.871 61.301 62.100 0.121 0.000 0.980 356 T CB 1.650 70.604 68.868 0.143 0.000 0.924 356 T HN 0.173 nan 8.240 nan 0.000 0.456 357 D N 2.328 122.787 120.400 0.098 0.000 2.398 357 D HA 0.317 4.957 4.640 0.000 0.000 0.247 357 D C 1.441 177.804 176.300 0.106 0.000 1.227 357 D CA -0.612 53.449 54.000 0.101 0.000 0.980 357 D CB 0.421 41.288 40.800 0.112 0.000 1.106 357 D HN 0.396 nan 8.370 nan 0.000 0.493 358 A N 0.195 123.080 122.820 0.108 0.000 1.908 358 A HA -0.172 4.148 4.320 0.000 0.000 0.218 358 A C 1.988 179.641 177.584 0.115 0.000 1.181 358 A CA 1.464 53.561 52.037 0.099 0.000 0.627 358 A CB -1.155 17.903 19.000 0.096 0.000 0.818 358 A HN 0.588 nan 8.150 nan 0.000 0.445 359 F N 1.455 121.421 119.950 0.026 0.000 2.069 359 F HA -0.186 4.341 4.527 0.000 0.000 0.298 359 F C 2.627 178.442 175.800 0.024 0.000 1.113 359 F CA 2.004 60.019 58.000 0.024 0.000 1.214 359 F CB -0.476 38.537 39.000 0.022 0.000 0.978 359 F HN 0.208 nan 8.300 nan 0.000 0.474 360 S N 0.006 115.735 115.700 0.049 0.000 2.383 360 S HA -0.268 4.202 4.470 0.000 0.000 0.229 360 S C 1.853 176.400 174.600 -0.087 0.000 1.030 360 S CA 1.578 59.755 58.200 -0.038 0.000 1.002 360 S CB -0.484 62.744 63.200 0.046 0.000 0.829 360 S HN 0.546 nan 8.310 nan 0.000 0.467 361 Q N 0.371 120.150 119.800 -0.036 0.000 2.084 361 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 361 Q C 2.457 178.417 176.000 -0.066 0.000 0.978 361 Q CA 0.837 56.626 55.803 -0.024 0.000 0.844 361 Q CB -0.113 28.633 28.738 0.013 0.000 0.898 361 Q HN 0.255 nan 8.270 nan 0.000 0.426 362 R N 0.439 120.872 120.500 -0.111 0.000 2.081 362 R HA -0.076 4.264 4.340 0.000 0.000 0.235 362 R C 2.160 178.349 176.300 -0.186 0.000 1.131 362 R CA 0.940 56.961 56.100 -0.131 0.000 0.960 362 R CB -0.417 29.793 30.300 -0.151 0.000 0.856 362 R HN 0.312 nan 8.270 nan 0.000 0.436 363 I N 1.084 121.463 120.570 -0.319 0.000 2.315 363 I HA -0.251 3.919 4.170 0.000 0.000 0.248 363 I C 2.537 178.578 176.117 -0.127 0.000 1.117 363 I CA 1.146 62.285 61.300 -0.268 0.000 1.404 363 I CB -0.988 36.799 38.000 -0.354 0.000 1.071 363 I HN 0.293 nan 8.210 nan 0.000 0.419 364 Q N 0.688 120.415 119.800 -0.121 0.000 2.084 364 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 364 Q C 2.271 178.216 176.000 -0.092 0.000 0.978 364 Q CA 1.860 57.598 55.803 -0.108 0.000 0.844 364 Q CB -0.034 28.652 28.738 -0.087 0.000 0.898 364 Q HN 0.532 nan 8.270 nan 0.000 0.426 365 Q N -0.683 119.087 119.800 -0.050 0.000 2.079 365 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 365 Q C 1.772 177.777 176.000 0.009 0.000 0.974 365 Q CA 1.929 57.734 55.803 0.002 0.000 0.840 365 Q CB 0.082 28.859 28.738 0.065 0.000 0.898 365 Q HN 0.405 nan 8.270 nan 0.000 0.430 366 T N 1.216 115.777 114.554 0.012 0.000 2.788 366 T HA -0.127 4.223 4.350 0.000 0.000 0.268 366 T C 1.459 176.227 174.700 0.114 0.000 1.044 366 T CA 1.117 63.249 62.100 0.054 0.000 1.139 366 T CB -0.139 68.737 68.868 0.013 0.000 0.867 366 T HN 0.310 nan 8.240 nan 0.000 0.454 367 E N 1.128 121.394 120.200 0.110 0.000 2.038 367 E HA -0.090 4.260 4.350 0.000 0.000 0.195 367 E C 2.318 179.094 176.600 0.293 0.000 1.000 367 E CA 0.974 57.552 56.400 0.297 0.000 0.803 367 E CB -0.437 29.379 29.700 0.193 0.000 0.750 367 E HN 0.469 nan 8.360 nan 0.000 0.448 368 L N 0.833 122.026 121.223 -0.051 0.000 1.994 368 L HA -0.208 4.132 4.340 0.000 0.000 0.208 368 L C 2.475 179.226 176.870 -0.199 0.000 1.071 368 L CA 1.373 56.015 54.840 -0.330 0.000 0.745 368 L CB -0.484 40.931 42.059 -1.074 0.000 0.892 368 L HN 0.116 nan 8.230 nan 0.000 0.431 369 E N -0.839 119.325 120.200 -0.060 0.000 2.085 369 E HA -0.289 4.061 4.350 0.000 0.000 0.194 369 E C 1.992 178.680 176.600 0.146 0.000 0.994 369 E CA 1.788 58.298 56.400 0.184 0.000 0.801 369 E CB -0.249 29.595 29.700 0.239 0.000 0.743 369 E HN 0.448 nan 8.360 nan 0.000 0.453 370 Y N 0.291 120.620 120.300 0.048 0.000 2.130 370 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 370 Y C 1.904 177.775 175.900 -0.049 0.000 1.124 370 Y CA 1.500 59.580 58.100 -0.033 0.000 1.118 370 Y CB -0.698 37.688 38.460 -0.123 0.000 0.994 370 Y HN -0.012 nan 8.280 nan 0.000 0.497 371 Y N 0.230 120.400 120.300 -0.215 0.000 2.256 371 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 371 Y C 2.177 177.964 175.900 -0.187 0.000 1.155 371 Y CA 1.614 59.548 58.100 -0.277 0.000 1.203 371 Y CB -0.383 38.112 38.460 0.060 0.000 0.980 371 Y HN 0.156 nan 8.280 nan 0.000 0.530 372 L N -1.591 119.661 121.223 0.048 0.000 2.591 372 L HA 0.122 4.462 4.340 0.000 0.000 0.228 372 L C 2.024 178.910 176.870 0.026 0.000 1.133 372 L CA 0.699 55.576 54.840 0.061 0.000 0.880 372 L CB -0.175 41.959 42.059 0.126 0.000 1.033 372 L HN 0.226 nan 8.230 nan 0.000 0.450 373 G N -1.636 107.135 108.800 -0.049 0.000 3.079 373 G HA2 -0.005 3.955 3.960 0.000 0.000 0.233 373 G HA3 -0.005 3.955 3.960 0.000 0.000 0.233 373 G C 0.386 175.227 174.900 -0.098 0.000 1.062 373 G CA 0.052 45.131 45.100 -0.034 0.000 0.809 373 G HN 0.146 nan 8.290 nan 0.000 0.535 374 S N 0.171 115.728 115.700 -0.239 0.000 2.462 374 S HA 0.337 4.807 4.470 0.000 0.000 0.294 374 S C 1.061 175.564 174.600 -0.161 0.000 1.144 374 S CA -0.461 57.591 58.200 -0.247 0.000 1.088 374 S CB 1.423 64.289 63.200 -0.556 0.000 1.009 374 S HN 0.129 nan 8.310 nan 0.000 0.484 375 E N 3.522 123.672 120.200 -0.083 0.000 2.110 375 E HA -0.130 4.220 4.350 0.000 0.000 0.193 375 E C 2.069 178.639 176.600 -0.050 0.000 0.988 375 E CA 1.449 57.821 56.400 -0.048 0.000 0.804 375 E CB -0.353 29.333 29.700 -0.023 0.000 0.745 375 E HN 0.789 nan 8.360 nan 0.000 0.458 376 A N 0.658 123.443 122.820 -0.058 0.000 1.968 376 A HA -0.009 4.311 4.320 0.000 0.000 0.217 376 A C 2.401 179.953 177.584 -0.053 0.000 1.169 376 A CA 1.595 53.611 52.037 -0.036 0.000 0.638 376 A CB -0.719 18.277 19.000 -0.007 0.000 0.812 376 A HN 0.322 nan 8.150 nan 0.000 0.446 377 G N 0.085 108.783 108.800 -0.170 0.000 2.414 377 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 377 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 377 G C 1.527 176.444 174.900 0.029 0.000 1.188 377 G CA 0.989 45.993 45.100 -0.161 0.000 0.783 377 G HN 0.413 nan 8.290 nan 0.000 0.537 378 L N 0.868 122.076 121.223 -0.025 0.000 2.079 378 L HA -0.107 4.233 4.340 0.000 0.000 0.210 378 L C 3.392 180.267 176.870 0.009 0.000 1.081 378 L CA 1.027 55.874 54.840 0.012 0.000 0.752 378 L CB -0.367 41.691 42.059 -0.001 0.000 0.896 378 L HN 0.311 nan 8.230 nan 0.000 0.433 379 A N 0.130 122.947 122.820 -0.004 0.000 1.933 379 A HA -0.221 4.099 4.320 0.000 0.000 0.218 379 A C 2.464 180.033 177.584 -0.025 0.000 1.175 379 A CA 2.195 54.227 52.037 -0.009 0.000 0.628 379 A CB -0.955 18.040 19.000 -0.009 0.000 0.814 379 A HN 0.539 nan 8.150 nan 0.000 0.444 380 T N -1.566 112.976 114.554 -0.021 0.000 2.821 380 T HA -0.060 4.290 4.350 0.000 0.000 0.267 380 T C 1.801 176.422 174.700 -0.131 0.000 1.046 380 T CA 1.464 63.523 62.100 -0.068 0.000 1.139 380 T CB -0.539 68.303 68.868 -0.043 0.000 0.871 380 T HN 0.360 nan 8.240 nan 0.000 0.454 381 I N 1.767 122.295 120.570 -0.071 0.000 2.233 381 I HA 0.017 4.187 4.170 0.000 0.000 0.243 381 I C 3.248 179.359 176.117 -0.010 0.000 1.093 381 I CA 0.996 62.305 61.300 0.014 0.000 1.380 381 I CB -0.664 37.405 38.000 0.115 0.000 1.067 381 I HN 0.320 nan 8.210 nan 0.000 0.413 382 A N 1.517 124.338 122.820 0.002 0.000 1.865 382 A HA -0.276 4.044 4.320 0.000 0.000 0.217 382 A C 2.263 179.844 177.584 -0.006 0.000 1.191 382 A CA 2.209 54.262 52.037 0.026 0.000 0.623 382 A CB -0.917 18.097 19.000 0.022 0.000 0.826 382 A HN 0.643 nan 8.150 nan 0.000 0.444 383 E N -0.698 119.466 120.200 -0.059 0.000 2.153 383 E HA -0.197 4.153 4.350 0.000 0.000 0.194 383 E C 1.588 178.090 176.600 -0.162 0.000 0.988 383 E CA 1.289 57.642 56.400 -0.079 0.000 0.811 383 E CB -0.383 29.276 29.700 -0.069 0.000 0.746 383 E HN 0.590 nan 8.360 nan 0.000 0.466 384 N N -0.322 118.184 118.700 -0.325 0.000 2.250 384 N HA -0.106 4.634 4.740 0.000 0.000 0.181 384 N C 1.545 176.657 175.510 -0.664 0.000 1.017 384 N CA 0.881 53.546 53.050 -0.642 0.000 0.866 384 N CB -0.197 37.553 38.487 -1.229 0.000 0.985 384 N HN 0.241 nan 8.380 nan 0.000 0.429 385 Y N 2.303 122.281 120.300 -0.537 0.000 2.163 385 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 385 Y C 2.446 178.330 175.900 -0.027 0.000 1.136 385 Y CA 1.311 59.328 58.100 -0.139 0.000 1.147 385 Y CB -0.307 38.192 38.460 0.065 0.000 0.987 385 Y HN -0.110 nan 8.280 nan 0.000 0.509 386 V N -1.904 118.059 119.914 0.082 0.000 2.515 386 V HA 0.212 4.332 4.120 0.000 0.000 0.250 386 V C 0.962 177.043 176.094 -0.022 0.000 1.058 386 V CA 0.984 63.316 62.300 0.053 0.000 1.064 386 V CB -1.359 30.505 31.823 0.068 0.000 0.675 386 V HN 0.671 nan 8.190 nan 0.000 0.461 387 G N 0.022 108.783 108.800 -0.065 0.000 3.014 387 G HA2 0.117 4.077 3.960 0.000 0.000 0.683 387 G HA3 0.117 4.077 3.960 0.000 0.000 0.683 387 G C -1.171 173.718 174.900 -0.018 0.000 1.271 387 G CA -0.486 44.587 45.100 -0.045 0.000 0.843 387 G HN 0.353 nan 8.290 nan 0.000 0.612 388 L N 3.167 124.374 121.223 -0.027 0.000 2.439 388 L HA 0.471 4.811 4.340 0.000 0.000 0.269 388 L C -1.318 175.593 176.870 0.068 0.000 1.179 388 L CA -1.548 53.289 54.840 -0.005 0.000 0.828 388 L CB 0.085 42.127 42.059 -0.028 0.000 1.106 388 L HN 0.445 nan 8.230 nan 0.000 0.467 389 P HA -0.035 nan 4.420 nan 0.000 0.265 389 P C -1.138 176.288 177.300 0.209 0.000 1.187 389 P CA 0.094 63.264 63.100 0.116 0.000 0.766 389 P CB 0.109 31.843 31.700 0.057 0.000 0.820 390 Y N 1.024 121.319 120.300 -0.008 0.000 2.359 390 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 390 Y C 1.386 177.284 175.900 -0.003 0.000 1.143 390 Y CA -0.432 57.667 58.100 -0.003 0.000 1.318 390 Y CB -0.006 38.460 38.460 0.009 0.000 1.234 390 Y HN 0.414 nan 8.280 nan 0.000 0.522 391 E N 2.398 122.668 120.200 0.118 0.000 2.373 391 E HA 0.105 4.455 4.350 0.000 0.000 0.263 391 E C -0.507 176.141 176.600 0.079 0.000 1.073 391 E CA -0.375 56.065 56.400 0.066 0.000 0.894 391 E CB 0.735 30.446 29.700 0.018 0.000 1.008 391 E HN 0.695 nan 8.360 nan 0.000 0.420 392 E N 0.000 120.233 120.200 0.055 0.000 2.725 392 E HA 0.000 4.350 4.350 0.000 0.000 0.291 392 E CA 0.000 56.429 56.400 0.048 0.000 0.976 392 E CB 0.000 29.721 29.700 0.035 0.000 0.812 392 E HN 0.000 nan 8.360 nan 0.000 0.440