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 3i4k_1_C DATA FIRST_RESID 5 DATA SEQUENCE DLTIQKVESR ILDVPLIRPH GFATTTSTEQ HILLVSVHLE NGVIGYGEGV DATA SEQUENCE VPGGPWWGGE SVETXKALVD GYLAPVLIGR AVSELAGIXA DLERVVARAR DATA SEQUENCE YAKAAVDVAX HDAWARSLNV PVRDLLGGTV RDKVDVTWAL GVLPLDVAVA DATA SEQUENCE EIEERIEEFG NRSFKLKXGA GDPAEDTRRV AELAREVGDR VSLRIDINAR DATA SEQUENCE WDRRTALHYL PILAEAGVEL FEQPTPADDL ETLREITRRT NVSVXADESV DATA SEQUENCE WTPAEALAVV KAQAADVIAL KTTKHGGLLE SKKIAAIAEA GGLACHGATS DATA SEQUENCE LEGPIGTAAS LQFAASTKAI SYGTELFGPQ LLKDTYIVQE FEYKDGQVAI DATA SEQUENCE PQGPGLGVDV DXDKVNFYTR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.289 176.300 -0.019 0.000 2.045 5 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 L N 1.665 122.865 121.223 -0.039 0.000 2.611 6 L HA 0.438 4.775 4.340 -0.004 0.000 0.229 6 L C 0.064 176.877 176.870 -0.095 0.000 1.137 6 L CA 0.876 55.675 54.840 -0.069 0.000 0.901 6 L CB -0.382 41.612 42.059 -0.107 0.000 1.098 6 L HN 0.024 nan 8.230 nan 0.000 0.456 7 T N 0.807 115.321 114.554 -0.068 0.000 2.867 7 T HA 0.108 4.456 4.350 -0.004 0.000 0.297 7 T C 0.386 175.056 174.700 -0.051 0.000 0.989 7 T CA 0.006 62.068 62.100 -0.064 0.000 1.159 7 T CB 0.253 69.095 68.868 -0.044 0.000 0.928 7 T HN -0.118 nan 8.240 nan 0.000 0.538 8 I N 4.586 125.121 120.570 -0.059 0.000 2.421 8 I HA 0.081 4.248 4.170 -0.004 0.000 0.291 8 I C 1.523 177.630 176.117 -0.016 0.000 1.089 8 I CA 0.270 61.548 61.300 -0.036 0.000 1.354 8 I CB 0.970 38.944 38.000 -0.044 0.000 1.413 8 I HN 0.552 nan 8.210 nan 0.000 0.513 9 Q N 4.856 124.658 119.800 0.003 0.000 2.204 9 Q HA 0.129 4.467 4.340 -0.004 0.000 0.198 9 Q C 0.617 176.615 176.000 -0.003 0.000 0.946 9 Q CA 0.903 56.705 55.803 -0.002 0.000 0.859 9 Q CB 0.289 29.027 28.738 0.000 0.000 0.946 9 Q HN 0.648 nan 8.270 nan 0.000 0.474 10 K N -0.422 119.993 120.400 0.025 0.000 2.556 10 K HA 0.425 4.743 4.320 -0.004 0.000 0.274 10 K C -1.602 175.066 176.600 0.113 0.000 0.966 10 K CA -0.540 55.755 56.287 0.013 0.000 0.865 10 K CB 2.205 34.648 32.500 -0.095 0.000 1.444 10 K HN -0.130 nan 8.250 nan 0.000 0.433 11 V N -0.226 119.739 119.914 0.086 0.000 2.525 11 V HA 0.572 4.689 4.120 -0.004 0.000 0.299 11 V C -0.943 175.215 176.094 0.108 0.000 1.034 11 V CA -0.822 61.554 62.300 0.128 0.000 0.863 11 V CB 1.314 33.176 31.823 0.065 0.000 0.999 11 V HN 0.850 nan 8.190 nan 0.000 0.423 12 E N 2.671 122.974 120.200 0.171 0.000 2.299 12 E HA 0.811 5.159 4.350 -0.004 0.000 0.265 12 E C -0.755 175.923 176.600 0.130 0.000 0.911 12 E CA -0.823 55.656 56.400 0.132 0.000 0.789 12 E CB 2.440 32.237 29.700 0.162 0.000 1.246 12 E HN 0.915 nan 8.360 nan 0.000 0.427 13 S N 1.611 117.369 115.700 0.097 0.000 2.575 13 S HA 0.637 5.104 4.470 -0.004 0.000 0.278 13 S C -0.736 173.906 174.600 0.070 0.000 1.139 13 S CA -1.067 57.186 58.200 0.089 0.000 0.954 13 S CB 1.475 64.717 63.200 0.071 0.000 1.054 13 S HN 0.472 nan 8.310 nan 0.000 0.483 14 R N 1.928 122.468 120.500 0.067 0.000 2.628 14 R HA 0.548 4.886 4.340 -0.004 0.000 0.288 14 R C -0.936 175.376 176.300 0.019 0.000 0.980 14 R CA -0.709 55.415 56.100 0.041 0.000 0.891 14 R CB 1.870 32.196 30.300 0.043 0.000 1.188 14 R HN 0.645 nan 8.270 nan 0.000 0.450 15 I N 4.382 124.958 120.570 0.010 0.000 2.371 15 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 15 I C -0.220 175.895 176.117 -0.003 0.000 1.028 15 I CA -0.295 61.008 61.300 0.005 0.000 1.345 15 I CB 0.684 38.683 38.000 -0.002 0.000 1.407 15 I HN 0.320 nan 8.210 nan 0.000 0.501 16 L N 6.192 127.405 121.223 -0.017 0.000 2.322 16 L HA 0.462 4.799 4.340 -0.004 0.000 0.281 16 L C -0.748 176.136 176.870 0.023 0.000 1.014 16 L CA -0.688 54.130 54.840 -0.038 0.000 0.815 16 L CB 1.629 43.563 42.059 -0.209 0.000 1.247 16 L HN 0.486 nan 8.230 nan 0.000 0.421 17 D N 3.276 123.716 120.400 0.067 0.000 2.458 17 D HA 0.172 4.809 4.640 -0.004 0.000 0.258 17 D C -0.657 175.650 176.300 0.012 0.000 1.134 17 D CA 0.006 54.070 54.000 0.107 0.000 0.915 17 D CB 2.481 43.382 40.800 0.169 0.000 1.028 17 D HN 0.109 nan 8.370 nan 0.000 0.508 18 V N 2.887 122.715 119.914 -0.143 0.000 2.432 18 V HA 0.345 4.462 4.120 -0.004 0.000 0.275 18 V C -2.443 173.561 176.094 -0.151 0.000 1.043 18 V CA -1.924 60.172 62.300 -0.340 0.000 0.925 18 V CB 1.650 33.221 31.823 -0.419 0.000 0.985 18 V HN 0.141 nan 8.190 nan 0.000 0.466 19 P HA 0.186 nan 4.420 nan 0.000 0.270 19 P C -1.126 176.169 177.300 -0.009 0.000 1.223 19 P CA -0.177 62.923 63.100 -0.000 0.000 0.785 19 P CB 0.418 32.160 31.700 0.070 0.000 0.923 20 L N 2.481 123.711 121.223 0.011 0.000 2.309 20 L HA 0.288 4.626 4.340 -0.004 0.000 0.282 20 L C 1.488 178.383 176.870 0.041 0.000 1.036 20 L CA 0.038 54.888 54.840 0.017 0.000 0.806 20 L CB 0.499 42.566 42.059 0.015 0.000 1.220 20 L HN 0.389 nan 8.230 nan 0.000 0.429 21 I N 1.549 122.149 120.570 0.051 0.000 2.423 21 I HA -0.196 3.971 4.170 -0.004 0.000 0.254 21 I C 0.518 176.674 176.117 0.065 0.000 1.151 21 I CA 1.205 62.543 61.300 0.063 0.000 1.421 21 I CB -0.226 37.819 38.000 0.075 0.000 1.079 21 I HN 0.592 nan 8.210 nan 0.000 0.431 22 R N -0.880 119.661 120.500 0.070 0.000 2.680 22 R HA 0.387 4.725 4.340 -0.004 0.000 0.269 22 R C -2.754 173.585 176.300 0.066 0.000 1.026 22 R CA -1.745 54.396 56.100 0.068 0.000 0.889 22 R CB 0.977 31.329 30.300 0.087 0.000 1.241 22 R HN -0.286 nan 8.270 nan 0.000 0.463 23 P HA 0.022 nan 4.420 nan 0.000 0.268 23 P C -1.099 176.213 177.300 0.020 0.000 1.204 23 P CA 0.017 63.133 63.100 0.027 0.000 0.768 23 P CB 0.391 32.091 31.700 0.000 0.000 0.842 24 H N 1.645 120.635 119.070 -0.132 0.000 2.691 24 H HA 0.511 5.064 4.556 -0.004 0.000 0.281 24 H C 0.372 175.422 175.328 -0.462 0.000 1.121 24 H CA -0.236 55.645 56.048 -0.278 0.000 1.254 24 H CB 0.085 29.688 29.762 -0.264 0.000 1.390 24 H HN 0.456 nan 8.280 nan 0.000 0.491 25 G N 3.755 112.216 108.800 -0.566 0.000 2.372 25 G HA2 0.373 4.331 3.960 -0.004 0.000 0.283 25 G HA3 0.373 4.331 3.960 -0.004 0.000 0.283 25 G C -0.834 173.654 174.900 -0.687 0.000 1.177 25 G CA -0.239 44.568 45.100 -0.488 0.000 0.842 25 G HN 0.389 nan 8.290 nan 0.000 0.503 26 F N 0.684 120.491 119.950 -0.238 0.000 2.656 26 F HA 0.582 5.106 4.527 -0.004 0.000 0.394 26 F C 1.755 177.378 175.800 -0.294 0.000 1.168 26 F CA -0.110 57.718 58.000 -0.287 0.000 1.135 26 F CB 0.811 39.487 39.000 -0.540 0.000 1.480 26 F HN 0.489 nan 8.300 nan 0.000 0.500 27 A N -0.307 122.470 122.820 -0.072 0.000 1.873 27 A HA -0.067 4.251 4.320 -0.004 0.000 0.215 27 A C 1.661 179.170 177.584 -0.126 0.000 1.186 27 A CA 2.341 54.324 52.037 -0.089 0.000 0.616 27 A CB -1.326 17.647 19.000 -0.045 0.000 0.823 27 A HN 0.755 nan 8.150 nan 0.000 0.442 28 T N -4.118 110.286 114.554 -0.250 0.000 3.043 28 T HA 0.362 4.710 4.350 -0.004 0.000 0.272 28 T C 0.300 174.854 174.700 -0.242 0.000 0.990 28 T CA 0.713 62.695 62.100 -0.196 0.000 0.897 28 T CB -0.257 68.531 68.868 -0.133 0.000 1.111 28 T HN 0.735 nan 8.240 nan 0.000 0.529 29 T N -1.351 113.003 114.554 -0.334 0.000 2.821 29 T HA 0.635 4.982 4.350 -0.004 0.000 0.306 29 T C -1.317 173.336 174.700 -0.079 0.000 1.313 29 T CA -0.613 61.349 62.100 -0.232 0.000 1.012 29 T CB 1.975 70.609 68.868 -0.389 0.000 1.298 29 T HN -0.049 nan 8.240 nan 0.000 0.502 30 T N 1.775 116.325 114.554 -0.007 0.000 2.879 30 T HA 0.650 4.997 4.350 -0.004 0.000 0.290 30 T C -0.615 174.132 174.700 0.079 0.000 0.993 30 T CA -0.599 61.502 62.100 0.001 0.000 0.975 30 T CB 1.632 70.473 68.868 -0.045 0.000 0.981 30 T HN 0.718 nan 8.240 nan 0.000 0.439 31 S N 1.443 117.215 115.700 0.120 0.000 2.525 31 S HA 0.467 4.935 4.470 -0.004 0.000 0.290 31 S C 1.345 175.992 174.600 0.078 0.000 1.152 31 S CA -0.735 57.553 58.200 0.146 0.000 1.072 31 S CB 1.366 64.718 63.200 0.255 0.000 1.027 31 S HN 0.908 nan 8.310 nan 0.000 0.500 32 T N -1.154 113.436 114.554 0.060 0.000 2.971 32 T HA 0.262 4.610 4.350 -0.004 0.000 0.252 32 T C 0.190 174.904 174.700 0.023 0.000 1.022 32 T CA -0.220 61.906 62.100 0.044 0.000 0.980 32 T CB -0.150 68.748 68.868 0.050 0.000 1.044 32 T HN 0.757 nan 8.240 nan 0.000 0.501 33 E N 0.358 120.549 120.200 -0.015 0.000 2.413 33 E HA 0.607 4.954 4.350 -0.004 0.000 0.277 33 E C -1.526 174.927 176.600 -0.245 0.000 0.958 33 E CA -1.250 55.102 56.400 -0.080 0.000 0.779 33 E CB 1.334 31.019 29.700 -0.026 0.000 1.278 33 E HN 0.015 nan 8.360 nan 0.000 0.456 34 Q N 1.223 120.873 119.800 -0.251 0.000 2.312 34 Q HA 0.287 4.625 4.340 -0.004 0.000 0.263 34 Q C -1.530 174.277 176.000 -0.322 0.000 0.995 34 Q CA -0.587 55.031 55.803 -0.308 0.000 0.853 34 Q CB 1.120 29.779 28.738 -0.132 0.000 1.300 34 Q HN 0.569 nan 8.270 nan 0.000 0.448 35 H N 4.600 123.669 119.070 -0.001 0.000 2.488 35 H HA 0.485 5.038 4.556 -0.004 0.000 0.322 35 H C -0.480 174.825 175.328 -0.038 0.000 1.078 35 H CA -0.372 55.664 56.048 -0.020 0.000 1.260 35 H CB 0.581 30.336 29.762 -0.011 0.000 1.425 35 H HN 0.583 nan 8.280 nan 0.000 0.471 36 I N 3.654 124.261 120.570 0.062 0.000 2.533 36 I HA 0.066 4.234 4.170 -0.004 0.000 0.290 36 I C -0.485 175.642 176.117 0.017 0.000 1.056 36 I CA -0.925 60.389 61.300 0.023 0.000 1.057 36 I CB 2.585 40.595 38.000 0.018 0.000 1.240 36 I HN 0.226 nan 8.210 nan 0.000 0.423 37 L N 7.579 128.818 121.223 0.027 0.000 2.302 37 L HA 0.391 4.729 4.340 -0.004 0.000 0.285 37 L C -0.727 176.177 176.870 0.056 0.000 1.090 37 L CA -0.328 54.533 54.840 0.034 0.000 0.866 37 L CB 0.661 42.742 42.059 0.037 0.000 1.244 37 L HN 0.496 nan 8.230 nan 0.000 0.435 38 L N 6.453 127.708 121.223 0.053 0.000 2.407 38 L HA 0.347 4.685 4.340 -0.004 0.000 0.282 38 L C -0.511 176.448 176.870 0.148 0.000 1.110 38 L CA 0.387 55.290 54.840 0.106 0.000 0.863 38 L CB 0.650 42.747 42.059 0.064 0.000 1.207 38 L HN 0.379 nan 8.230 nan 0.000 0.454 39 V N 4.340 124.350 119.914 0.159 0.000 2.539 39 V HA 0.669 4.787 4.120 -0.004 0.000 0.292 39 V C 0.156 176.347 176.094 0.161 0.000 1.045 39 V CA -0.283 62.102 62.300 0.140 0.000 0.945 39 V CB 1.641 33.525 31.823 0.100 0.000 0.993 39 V HN 0.919 nan 8.190 nan 0.000 0.464 40 S N 3.101 118.858 115.700 0.095 0.000 2.571 40 S HA 0.757 5.225 4.470 -0.004 0.000 0.284 40 S C -1.141 173.364 174.600 -0.157 0.000 1.128 40 S CA -0.735 57.384 58.200 -0.136 0.000 0.970 40 S CB 1.752 64.844 63.200 -0.181 0.000 1.039 40 S HN 0.378 nan 8.310 nan 0.000 0.485 41 V N 4.609 124.347 119.914 -0.294 0.000 2.357 41 V HA 0.421 4.539 4.120 -0.004 0.000 0.284 41 V C -0.344 175.578 176.094 -0.285 0.000 1.018 41 V CA -0.535 61.674 62.300 -0.151 0.000 0.841 41 V CB 0.739 32.506 31.823 -0.094 0.000 0.991 41 V HN 0.927 nan 8.190 nan 0.000 0.437 42 H N 5.542 124.561 119.070 -0.086 0.000 2.488 42 H HA 0.546 5.100 4.556 -0.004 0.000 0.322 42 H C -0.529 174.766 175.328 -0.056 0.000 1.078 42 H CA -0.465 55.539 56.048 -0.074 0.000 1.260 42 H CB 1.960 31.691 29.762 -0.051 0.000 1.425 42 H HN 0.431 nan 8.280 nan 0.000 0.471 43 L N 1.383 122.625 121.223 0.032 0.000 2.365 43 L HA 0.108 4.445 4.340 -0.004 0.000 0.267 43 L C 1.805 178.687 176.870 0.020 0.000 1.033 43 L CA -0.553 54.291 54.840 0.008 0.000 0.802 43 L CB 1.107 43.156 42.059 -0.016 0.000 1.267 43 L HN 0.563 nan 8.230 nan 0.000 0.457 44 E N 1.516 121.718 120.200 0.003 0.000 2.085 44 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 44 E C 1.340 177.947 176.600 0.011 0.000 0.994 44 E CA 2.084 58.486 56.400 0.004 0.000 0.801 44 E CB -0.187 29.509 29.700 -0.006 0.000 0.743 44 E HN 0.701 nan 8.360 nan 0.000 0.453 45 N N -1.455 117.252 118.700 0.012 0.000 2.501 45 N HA 0.011 4.748 4.740 -0.004 0.000 0.195 45 N C 1.153 176.677 175.510 0.023 0.000 1.213 45 N CA 0.493 53.554 53.050 0.017 0.000 0.864 45 N CB 0.237 38.736 38.487 0.020 0.000 0.999 45 N HN 0.277 nan 8.380 nan 0.000 0.454 46 G N 0.250 109.067 108.800 0.028 0.000 2.253 46 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.251 46 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.251 46 G C 0.080 174.999 174.900 0.032 0.000 0.998 46 G CA 0.264 45.387 45.100 0.039 0.000 0.621 46 G HN 0.410 nan 8.290 nan 0.000 0.524 47 V N 1.755 121.678 119.914 0.015 0.000 2.740 47 V HA 0.572 4.689 4.120 -0.004 0.000 0.303 47 V C 0.544 176.596 176.094 -0.069 0.000 1.054 47 V CA 0.030 62.327 62.300 -0.005 0.000 1.106 47 V CB 0.895 32.723 31.823 0.008 0.000 0.957 47 V HN 0.320 nan 8.190 nan 0.000 0.486 48 I N 5.820 126.307 120.570 -0.139 0.000 2.465 48 I HA 0.588 4.755 4.170 -0.004 0.000 0.291 48 I C 0.533 176.370 176.117 -0.467 0.000 1.014 48 I CA -0.466 60.599 61.300 -0.392 0.000 1.093 48 I CB 1.894 39.591 38.000 -0.504 0.000 1.267 48 I HN 0.742 nan 8.210 nan 0.000 0.431 49 G N 4.723 113.210 108.800 -0.523 0.000 2.388 49 G HA2 0.648 4.606 3.960 -0.004 0.000 0.330 49 G HA3 0.648 4.606 3.960 -0.004 0.000 0.330 49 G C -1.673 172.907 174.900 -0.534 0.000 1.142 49 G CA -0.227 44.658 45.100 -0.360 0.000 0.908 49 G HN 0.381 nan 8.290 nan 0.000 0.473 50 Y N -0.107 120.203 120.300 0.017 0.000 2.409 50 Y HA 0.681 5.229 4.550 -0.004 0.000 0.343 50 Y C 0.679 176.616 175.900 0.061 0.000 0.973 50 Y CA -0.585 57.539 58.100 0.039 0.000 1.064 50 Y CB 2.830 41.327 38.460 0.062 0.000 1.207 50 Y HN 0.794 nan 8.280 nan 0.000 0.452 51 G N 1.531 110.466 108.800 0.226 0.000 2.659 51 G HA2 0.617 4.575 3.960 -0.004 0.000 0.296 51 G HA3 0.617 4.575 3.960 -0.004 0.000 0.296 51 G C -1.635 173.350 174.900 0.142 0.000 1.369 51 G CA -0.919 44.271 45.100 0.151 0.000 0.937 51 G HN 0.512 nan 8.290 nan 0.000 0.485 52 E N -0.197 120.063 120.200 0.100 0.000 2.171 52 E HA 0.512 4.860 4.350 -0.004 0.000 0.271 52 E C -0.218 176.411 176.600 0.049 0.000 0.916 52 E CA -0.817 55.633 56.400 0.083 0.000 0.774 52 E CB 2.213 31.958 29.700 0.075 0.000 1.128 52 E HN 0.521 nan 8.360 nan 0.000 0.403 53 G N 1.869 110.698 108.800 0.047 0.000 2.547 53 G HA2 0.445 4.402 3.960 -0.004 0.000 0.327 53 G HA3 0.445 4.402 3.960 -0.004 0.000 0.327 53 G C -1.044 173.854 174.900 -0.003 0.000 1.118 53 G CA -0.255 44.868 45.100 0.037 0.000 1.022 53 G HN 0.287 nan 8.290 nan 0.000 0.464 54 V N 3.631 123.521 119.914 -0.039 0.000 2.932 54 V HA 0.775 4.893 4.120 -0.004 0.000 0.307 54 V C -0.581 175.319 176.094 -0.323 0.000 1.147 54 V CA -0.543 61.678 62.300 -0.133 0.000 0.951 54 V CB 2.301 34.065 31.823 -0.097 0.000 1.031 54 V HN 0.933 nan 8.190 nan 0.000 0.426 55 V N 3.120 122.765 119.914 -0.449 0.000 3.113 55 V HA 0.792 4.909 4.120 -0.004 0.000 0.316 55 V C -2.800 172.974 176.094 -0.534 0.000 1.125 55 V CA -2.817 59.023 62.300 -0.766 0.000 1.026 55 V CB 1.822 33.114 31.823 -0.886 0.000 1.080 55 V HN 0.737 nan 8.190 nan 0.000 0.444 56 P HA 0.333 nan 4.420 nan 0.000 0.263 56 P C 0.939 178.133 177.300 -0.176 0.000 1.601 56 P CA 1.399 64.272 63.100 -0.379 0.000 1.161 56 P CB 0.350 31.756 31.700 -0.489 0.000 1.730 57 G N 2.381 111.210 108.800 0.048 0.000 2.550 57 G HA2 -0.112 3.845 3.960 -0.004 0.000 0.233 57 G HA3 -0.112 3.845 3.960 -0.004 0.000 0.233 57 G C 0.418 175.485 174.900 0.279 0.000 1.170 57 G CA -0.119 45.144 45.100 0.271 0.000 0.693 57 G HN 0.898 nan 8.290 nan 0.000 0.512 58 G N -1.449 107.422 108.800 0.119 0.000 2.349 58 G HA2 0.670 4.628 3.960 -0.004 0.000 0.294 58 G HA3 0.670 4.628 3.960 -0.004 0.000 0.294 58 G C -2.032 172.757 174.900 -0.185 0.000 1.380 58 G CA 0.492 45.655 45.100 0.105 0.000 0.811 58 G HN 0.399 nan 8.290 nan 0.000 0.519 59 P HA -0.099 nan 4.420 nan 0.000 0.224 59 P C 1.674 178.942 177.300 -0.054 0.000 1.142 59 P CA 1.407 64.463 63.100 -0.073 0.000 0.778 59 P CB -0.131 31.579 31.700 0.017 0.000 0.764 60 W N -1.658 119.664 121.300 0.037 0.000 2.421 60 W HA -0.113 4.544 4.660 -0.005 0.000 0.270 60 W C 1.736 178.280 176.519 0.042 0.000 1.233 60 W CA -0.122 57.239 57.345 0.026 0.000 1.226 60 W CB -1.839 27.622 29.460 0.001 0.000 1.121 60 W HN 0.001 nan 8.180 nan 0.000 0.579 61 W N 1.849 122.436 121.300 -1.188 0.000 2.452 61 W HA 0.120 4.779 4.660 -0.003 0.000 0.313 61 W C 2.308 178.620 176.519 -0.344 0.000 1.176 61 W CA 3.113 59.795 57.345 -1.104 0.000 1.350 61 W CB -0.396 28.212 29.460 -1.420 0.000 1.148 61 W HN -0.101 nan 8.180 nan 0.000 0.498 62 G N -2.315 106.648 108.800 0.271 0.000 4.213 62 G HA2 0.366 4.323 3.960 -0.004 0.000 0.274 62 G HA3 0.366 4.323 3.960 -0.004 0.000 0.274 62 G C 0.675 175.803 174.900 0.380 0.000 1.033 62 G CA 0.060 45.509 45.100 0.581 0.000 0.822 62 G HN 0.782 nan 8.290 nan 0.000 0.432 63 G N -0.122 108.769 108.800 0.151 0.000 2.175 63 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.244 63 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.244 63 G C -0.028 174.920 174.900 0.080 0.000 0.982 63 G CA 0.305 45.466 45.100 0.102 0.000 0.641 63 G HN 0.533 nan 8.290 nan 0.000 0.527 64 E N 0.281 120.510 120.200 0.050 0.000 2.227 64 E HA 0.667 5.014 4.350 -0.004 0.000 0.268 64 E C 0.035 176.573 176.600 -0.104 0.000 0.907 64 E CA -0.039 56.361 56.400 0.001 0.000 0.786 64 E CB 1.938 31.670 29.700 0.053 0.000 1.191 64 E HN 0.502 nan 8.360 nan 0.000 0.411 65 S N -0.553 115.110 115.700 -0.062 0.000 2.685 65 S HA 0.256 4.723 4.470 -0.004 0.000 0.282 65 S C 0.974 175.549 174.600 -0.043 0.000 1.159 65 S CA -0.488 57.671 58.200 -0.067 0.000 0.833 65 S CB 0.855 64.037 63.200 -0.030 0.000 1.151 65 S HN 0.335 nan 8.310 nan 0.000 0.485 66 V N -1.019 118.876 119.914 -0.032 0.000 2.469 66 V HA -0.095 4.023 4.120 -0.004 0.000 0.251 66 V C 1.953 178.041 176.094 -0.010 0.000 1.064 66 V CA 2.108 64.400 62.300 -0.014 0.000 1.066 66 V CB -1.617 30.208 31.823 0.003 0.000 0.667 66 V HN 0.819 nan 8.190 nan 0.000 0.461 67 E N 0.780 120.966 120.200 -0.022 0.000 2.046 67 E HA 0.002 4.350 4.350 -0.004 0.000 0.190 67 E C 1.521 178.129 176.600 0.012 0.000 0.982 67 E CA 1.139 57.534 56.400 -0.010 0.000 0.800 67 E CB -0.778 28.911 29.700 -0.019 0.000 0.756 67 E HN 0.641 nan 8.360 nan 0.000 0.449 71 A N 1.982 124.846 122.820 0.073 0.000 1.883 71 A HA -0.077 4.240 4.320 -0.004 0.000 0.217 71 A C 1.950 179.646 177.584 0.187 0.000 1.186 71 A CA 1.728 53.830 52.037 0.109 0.000 0.624 71 A CB -0.700 18.363 19.000 0.105 0.000 0.822 71 A HN 0.297 nan 8.150 nan 0.000 0.444 72 L N -0.746 120.582 121.223 0.174 0.000 2.072 72 L HA -0.129 4.208 4.340 -0.004 0.000 0.205 72 L C 2.550 179.551 176.870 0.218 0.000 1.079 72 L CA 0.921 55.903 54.840 0.237 0.000 0.752 72 L CB -0.678 41.441 42.059 0.101 0.000 0.906 72 L HN 0.246 nan 8.230 nan 0.000 0.436 73 V N 0.114 120.107 119.914 0.132 0.000 2.220 73 V HA -0.320 3.797 4.120 -0.004 0.000 0.246 73 V C 2.176 178.320 176.094 0.084 0.000 1.049 73 V CA 2.158 64.518 62.300 0.101 0.000 1.003 73 V CB -0.533 31.337 31.823 0.079 0.000 0.634 73 V HN 0.439 nan 8.190 nan 0.000 0.444 74 D N 0.465 120.904 120.400 0.065 0.000 2.117 74 D HA -0.098 4.539 4.640 -0.004 0.000 0.197 74 D C 2.085 178.371 176.300 -0.023 0.000 0.987 74 D CA 1.746 55.761 54.000 0.025 0.000 0.829 74 D CB -0.466 40.345 40.800 0.017 0.000 0.961 74 D HN 0.517 nan 8.370 nan 0.000 0.460 75 G N -1.764 107.014 108.800 -0.036 0.000 2.683 75 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.213 75 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.213 75 G C 0.782 175.364 174.900 -0.530 0.000 1.142 75 G CA 0.219 45.141 45.100 -0.297 0.000 0.793 75 G HN 0.270 nan 8.290 nan 0.000 0.534 76 Y N -1.252 119.056 120.300 0.013 0.000 2.640 76 Y HA 0.379 4.926 4.550 -0.004 0.000 0.274 76 Y C 2.237 178.144 175.900 0.012 0.000 1.164 76 Y CA -0.445 57.662 58.100 0.012 0.000 1.189 76 Y CB 0.136 38.604 38.460 0.014 0.000 1.333 76 Y HN -0.024 nan 8.280 nan 0.000 0.494 77 L N -0.281 121.049 121.223 0.177 0.000 2.071 77 L HA 0.065 4.402 4.340 -0.004 0.000 0.201 77 L C 2.674 179.582 176.870 0.062 0.000 1.076 77 L CA 1.063 55.966 54.840 0.104 0.000 0.755 77 L CB -0.898 41.217 42.059 0.093 0.000 0.915 77 L HN 0.185 nan 8.230 nan 0.000 0.445 78 A N 1.320 124.172 122.820 0.054 0.000 1.881 78 A HA -0.211 4.106 4.320 -0.004 0.000 0.219 78 A C 0.117 177.710 177.584 0.014 0.000 1.215 78 A CA 2.618 54.674 52.037 0.032 0.000 0.648 78 A CB -2.263 16.753 19.000 0.028 0.000 0.832 78 A HN 0.356 nan 8.150 nan 0.000 0.455 79 P HA -0.109 nan 4.420 nan 0.000 0.218 79 P C 1.464 178.762 177.300 -0.003 0.000 1.146 79 P CA 1.617 64.712 63.100 -0.009 0.000 0.813 79 P CB -0.268 31.416 31.700 -0.028 0.000 0.778 80 V N -0.645 119.275 119.914 0.011 0.000 2.515 80 V HA -0.191 3.926 4.120 -0.004 0.000 0.250 80 V C 2.623 178.713 176.094 -0.007 0.000 1.058 80 V CA 1.407 63.712 62.300 0.008 0.000 1.064 80 V CB -1.062 30.774 31.823 0.021 0.000 0.675 80 V HN -0.006 nan 8.190 nan 0.000 0.461 81 L N -0.656 120.562 121.223 -0.007 0.000 2.044 81 L HA 0.088 4.426 4.340 -0.004 0.000 0.205 81 L C 1.125 177.977 176.870 -0.029 0.000 1.075 81 L CA 0.992 55.818 54.840 -0.023 0.000 0.747 81 L CB -0.618 41.430 42.059 -0.019 0.000 0.903 81 L HN 0.143 nan 8.230 nan 0.000 0.435 82 I N 0.946 121.505 120.570 -0.019 0.000 3.114 82 I HA -0.075 4.093 4.170 -0.004 0.000 0.320 82 I C 1.478 177.578 176.117 -0.027 0.000 1.230 82 I CA 1.176 62.463 61.300 -0.021 0.000 1.440 82 I CB -0.751 37.239 38.000 -0.017 0.000 1.334 82 I HN 0.549 nan 8.210 nan 0.000 0.532 83 G N 4.800 113.581 108.800 -0.032 0.000 2.175 83 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.244 83 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.244 83 G C 0.287 175.160 174.900 -0.045 0.000 0.982 83 G CA -0.369 44.711 45.100 -0.034 0.000 0.641 83 G HN 0.611 nan 8.290 nan 0.000 0.527 84 R N 0.285 120.751 120.500 -0.058 0.000 2.668 84 R HA 0.733 5.071 4.340 -0.004 0.000 0.279 84 R C 0.438 176.672 176.300 -0.110 0.000 0.976 84 R CA -0.174 55.879 56.100 -0.078 0.000 0.978 84 R CB 1.460 31.713 30.300 -0.079 0.000 1.133 84 R HN 0.487 nan 8.270 nan 0.000 0.484 85 A N 1.451 124.190 122.820 -0.135 0.000 2.450 85 A HA 0.054 4.371 4.320 -0.004 0.000 0.255 85 A C 1.125 178.531 177.584 -0.296 0.000 1.096 85 A CA -0.354 51.568 52.037 -0.190 0.000 0.778 85 A CB 0.727 19.618 19.000 -0.181 0.000 1.031 85 A HN 0.658 nan 8.150 nan 0.000 0.494 86 V N 3.136 122.834 119.914 -0.361 0.000 3.026 86 V HA -0.137 3.980 4.120 -0.004 0.000 0.265 86 V C 2.074 177.571 176.094 -0.994 0.000 1.121 86 V CA 2.523 64.525 62.300 -0.497 0.000 1.142 86 V CB -0.632 30.959 31.823 -0.387 0.000 0.730 86 V HN 1.123 nan 8.190 nan 0.000 0.503 87 S N -1.354 113.716 115.700 -1.050 0.000 2.650 87 S HA 0.097 4.565 4.470 -0.004 0.000 0.219 87 S C 1.091 175.253 174.600 -0.729 0.000 0.960 87 S CA 0.456 57.809 58.200 -1.411 0.000 0.925 87 S CB -0.217 62.608 63.200 -0.626 0.000 0.775 87 S HN 0.790 nan 8.310 nan 0.000 0.525 88 E N 0.445 120.342 120.200 -0.505 0.000 2.496 88 E HA 0.221 4.568 4.350 -0.004 0.000 0.200 88 E C 1.051 177.523 176.600 -0.213 0.000 1.016 88 E CA -0.330 55.915 56.400 -0.257 0.000 0.962 88 E CB 0.137 29.731 29.700 -0.177 0.000 1.071 88 E HN 0.260 nan 8.360 nan 0.000 0.457 89 L N 1.717 122.755 121.223 -0.308 0.000 1.997 89 L HA -0.331 4.006 4.340 -0.004 0.000 0.227 89 L C 2.201 179.047 176.870 -0.040 0.000 1.087 89 L CA 2.631 57.371 54.840 -0.166 0.000 0.797 89 L CB -0.926 41.060 42.059 -0.122 0.000 0.902 89 L HN 0.206 nan 8.230 nan 0.000 0.441 90 A N -1.176 121.655 122.820 0.019 0.000 1.933 90 A HA -0.059 4.259 4.320 -0.004 0.000 0.218 90 A C 2.316 179.911 177.584 0.020 0.000 1.175 90 A CA 1.656 53.722 52.037 0.049 0.000 0.628 90 A CB -1.440 17.607 19.000 0.077 0.000 0.814 90 A HN 0.601 nan 8.150 nan 0.000 0.444 91 G N -0.343 108.454 108.800 -0.006 0.000 2.408 91 G HA2 0.064 4.022 3.960 -0.004 0.000 0.217 91 G HA3 0.064 4.022 3.960 -0.004 0.000 0.217 91 G C 0.921 175.812 174.900 -0.015 0.000 1.150 91 G CA 0.575 45.668 45.100 -0.011 0.000 0.776 91 G HN 0.472 nan 8.290 nan 0.000 0.542 95 D N 1.014 121.421 120.400 0.011 0.000 2.219 95 D HA -0.029 4.608 4.640 -0.004 0.000 0.205 95 D C 1.764 178.075 176.300 0.019 0.000 0.970 95 D CA 0.917 54.924 54.000 0.012 0.000 0.851 95 D CB -0.123 40.680 40.800 0.005 0.000 0.943 95 D HN 0.526 nan 8.370 nan 0.000 0.488 96 L N 0.902 122.139 121.223 0.023 0.000 2.353 96 L HA -0.122 4.215 4.340 -0.004 0.000 0.220 96 L C 2.125 179.012 176.870 0.029 0.000 1.133 96 L CA 0.793 55.653 54.840 0.032 0.000 0.798 96 L CB -0.196 41.885 42.059 0.036 0.000 0.922 96 L HN -0.066 nan 8.230 nan 0.000 0.445 97 E N 0.387 120.600 120.200 0.022 0.000 2.208 97 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 97 E C 2.171 178.777 176.600 0.011 0.000 0.988 97 E CA 0.692 57.101 56.400 0.015 0.000 0.828 97 E CB -0.027 29.681 29.700 0.013 0.000 0.763 97 E HN 0.510 nan 8.360 nan 0.000 0.478 98 R N 0.516 121.026 120.500 0.016 0.000 2.189 98 R HA -0.058 4.280 4.340 -0.004 0.000 0.223 98 R C 2.254 178.568 176.300 0.022 0.000 1.092 98 R CA 1.258 57.367 56.100 0.016 0.000 0.989 98 R CB -0.020 30.290 30.300 0.017 0.000 0.876 98 R HN 0.145 nan 8.270 nan 0.000 0.457 99 V N -4.153 115.780 119.914 0.032 0.000 3.612 99 V HA 0.282 4.400 4.120 -0.004 0.000 0.268 99 V C 0.313 176.410 176.094 0.006 0.000 1.365 99 V CA -0.213 62.117 62.300 0.050 0.000 1.044 99 V CB 1.098 32.985 31.823 0.106 0.000 0.820 99 V HN -0.149 nan 8.190 nan 0.000 0.444 100 V N 1.597 121.505 119.914 -0.009 0.000 2.610 100 V HA 0.851 4.969 4.120 -0.004 0.000 0.298 100 V C 0.174 176.250 176.094 -0.029 0.000 1.067 100 V CA -0.221 62.048 62.300 -0.052 0.000 0.894 100 V CB 1.110 32.912 31.823 -0.036 0.000 1.015 100 V HN 0.552 nan 8.190 nan 0.000 0.432 101 A N 4.983 127.778 122.820 -0.043 0.000 2.302 101 A HA 0.890 5.207 4.320 -0.004 0.000 0.285 101 A C 0.810 178.381 177.584 -0.021 0.000 1.105 101 A CA -0.105 51.915 52.037 -0.027 0.000 0.816 101 A CB 0.470 19.449 19.000 -0.035 0.000 1.067 101 A HN 0.985 nan 8.150 nan 0.000 0.489 102 R N 0.126 120.621 120.500 -0.009 0.000 3.835 102 R HA -0.271 4.066 4.340 -0.004 0.000 0.455 102 R C 0.976 177.305 176.300 0.049 0.000 0.241 102 R CA 1.257 57.361 56.100 0.007 0.000 1.439 102 R CB -1.813 28.468 30.300 -0.033 0.000 0.987 102 R HN 2.529 nan 8.270 nan 0.000 0.570 103 A N 0.745 123.616 122.820 0.085 0.000 2.704 103 A HA -0.272 4.045 4.320 -0.004 0.000 0.299 103 A C 1.305 178.979 177.584 0.150 0.000 1.507 103 A CA 1.732 53.849 52.037 0.133 0.000 0.776 103 A CB -0.865 18.175 19.000 0.067 0.000 1.027 103 A HN 0.477 nan 8.150 nan 0.000 0.475 104 R N -1.402 119.206 120.500 0.180 0.000 2.105 104 R HA -0.193 4.144 4.340 -0.004 0.000 0.239 104 R C 1.503 177.800 176.300 -0.005 0.000 1.135 104 R CA 2.234 58.382 56.100 0.081 0.000 0.967 104 R CB -0.703 29.648 30.300 0.085 0.000 0.861 104 R HN 0.794 nan 8.270 nan 0.000 0.442 105 Y N 0.758 121.082 120.300 0.039 0.000 2.207 105 Y HA -0.196 4.351 4.550 -0.004 0.000 0.287 105 Y C 2.527 178.405 175.900 -0.036 0.000 1.156 105 Y CA 1.512 59.567 58.100 -0.074 0.000 1.182 105 Y CB -0.486 37.901 38.460 -0.122 0.000 0.979 105 Y HN 0.130 nan 8.280 nan 0.000 0.521 106 A N -0.141 122.776 122.820 0.163 0.000 1.897 106 A HA -0.144 4.173 4.320 -0.004 0.000 0.215 106 A C 2.138 179.768 177.584 0.077 0.000 1.181 106 A CA 1.459 53.559 52.037 0.105 0.000 0.620 106 A CB -0.411 18.647 19.000 0.098 0.000 0.821 106 A HN 0.372 nan 8.150 nan 0.000 0.443 107 K N -0.030 120.410 120.400 0.067 0.000 2.147 107 K HA -0.029 4.289 4.320 -0.004 0.000 0.205 107 K C 2.228 178.852 176.600 0.040 0.000 1.049 107 K CA 0.973 57.292 56.287 0.052 0.000 0.936 107 K CB -0.311 32.217 32.500 0.047 0.000 0.722 107 K HN 0.433 nan 8.250 nan 0.000 0.446 108 A N 1.684 124.512 122.820 0.015 0.000 1.908 108 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 108 A C 2.396 179.994 177.584 0.024 0.000 1.181 108 A CA 1.975 54.006 52.037 -0.010 0.000 0.627 108 A CB -0.771 18.180 19.000 -0.082 0.000 0.818 108 A HN 0.341 nan 8.150 nan 0.000 0.445 109 A N -0.634 122.211 122.820 0.041 0.000 1.940 109 A HA -0.016 4.302 4.320 -0.004 0.000 0.219 109 A C 2.228 179.854 177.584 0.071 0.000 1.176 109 A CA 1.906 53.979 52.037 0.060 0.000 0.631 109 A CB -0.858 18.182 19.000 0.067 0.000 0.814 109 A HN 0.427 nan 8.150 nan 0.000 0.446 110 V N 0.713 120.667 119.914 0.066 0.000 2.323 110 V HA -0.222 3.896 4.120 -0.004 0.000 0.244 110 V C 2.468 178.611 176.094 0.082 0.000 1.041 110 V CA 2.119 64.457 62.300 0.064 0.000 1.025 110 V CB -0.727 31.129 31.823 0.055 0.000 0.656 110 V HN 0.744 nan 8.190 nan 0.000 0.451 111 D N 0.634 121.094 120.400 0.100 0.000 2.104 111 D HA -0.166 4.471 4.640 -0.004 0.000 0.194 111 D C 2.092 178.557 176.300 0.275 0.000 0.994 111 D CA 1.843 55.949 54.000 0.177 0.000 0.830 111 D CB -0.003 40.892 40.800 0.157 0.000 0.959 111 D HN 0.282 nan 8.370 nan 0.000 0.452 112 V N 1.516 121.529 119.914 0.165 0.000 2.407 112 V HA -0.095 4.022 4.120 -0.004 0.000 0.248 112 V C 1.799 177.993 176.094 0.167 0.000 1.055 112 V CA 1.197 63.586 62.300 0.148 0.000 1.049 112 V CB -0.892 30.974 31.823 0.072 0.000 0.662 112 V HN 0.382 nan 8.190 nan 0.000 0.455 116 D N 1.774 122.307 120.400 0.223 0.000 2.097 116 D HA -0.039 4.598 4.640 -0.004 0.000 0.195 116 D C 2.113 178.476 176.300 0.105 0.000 0.989 116 D CA 1.746 55.831 54.000 0.141 0.000 0.827 116 D CB 0.009 40.883 40.800 0.123 0.000 0.966 116 D HN 0.382 nan 8.370 nan 0.000 0.456 117 A N -0.292 122.573 122.820 0.075 0.000 1.902 117 A HA -0.148 4.169 4.320 -0.004 0.000 0.217 117 A C 2.186 179.861 177.584 0.152 0.000 1.181 117 A CA 1.452 53.515 52.037 0.043 0.000 0.623 117 A CB -1.290 17.693 19.000 -0.027 0.000 0.818 117 A HN 0.513 nan 8.150 nan 0.000 0.443 118 W N 0.691 121.970 121.300 -0.036 0.000 2.379 118 W HA -0.031 4.626 4.660 -0.004 0.000 0.307 118 W C 2.537 179.051 176.519 -0.008 0.000 1.200 118 W CA 1.331 58.655 57.345 -0.034 0.000 1.297 118 W CB -0.782 28.637 29.460 -0.069 0.000 1.140 118 W HN 0.377 nan 8.180 nan 0.000 0.507 119 A N 0.727 123.623 122.820 0.125 0.000 1.883 119 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 119 A C 2.111 179.709 177.584 0.022 0.000 1.186 119 A CA 2.021 54.047 52.037 -0.018 0.000 0.624 119 A CB -0.821 18.185 19.000 0.010 0.000 0.822 119 A HN 0.355 nan 8.150 nan 0.000 0.444 120 R N -0.252 120.285 120.500 0.062 0.000 2.096 120 R HA -0.074 4.263 4.340 -0.004 0.000 0.235 120 R C 2.440 178.774 176.300 0.056 0.000 1.127 120 R CA 1.476 57.607 56.100 0.050 0.000 0.968 120 R CB -0.328 30.003 30.300 0.051 0.000 0.861 120 R HN 0.512 nan 8.270 nan 0.000 0.440 121 S N 0.869 116.625 115.700 0.093 0.000 2.399 121 S HA -0.032 4.435 4.470 -0.004 0.000 0.231 121 S C 1.671 176.321 174.600 0.084 0.000 1.022 121 S CA 0.900 59.161 58.200 0.102 0.000 0.983 121 S CB 0.018 63.317 63.200 0.165 0.000 0.803 121 S HN 0.252 nan 8.310 nan 0.000 0.480 122 L N 1.042 122.301 121.223 0.061 0.000 2.592 122 L HA 0.243 4.580 4.340 -0.004 0.000 0.227 122 L C 0.631 177.497 176.870 -0.006 0.000 1.127 122 L CA -0.024 54.824 54.840 0.014 0.000 0.884 122 L CB -0.475 41.549 42.059 -0.058 0.000 1.065 122 L HN 0.266 nan 8.230 nan 0.000 0.457 123 N N 0.366 119.068 118.700 0.003 0.000 2.754 123 N HA -0.165 4.573 4.740 -0.004 0.000 0.248 123 N C -0.610 174.890 175.510 -0.018 0.000 1.093 123 N CA 0.897 53.946 53.050 -0.002 0.000 0.699 123 N CB -1.047 37.441 38.487 0.002 0.000 1.016 123 N HN 0.267 nan 8.380 nan 0.000 0.552 124 V N -4.117 115.778 119.914 -0.032 0.000 3.001 124 V HA 0.917 5.034 4.120 -0.004 0.000 0.314 124 V C -2.450 173.622 176.094 -0.037 0.000 1.099 124 V CA -2.109 60.164 62.300 -0.044 0.000 0.989 124 V CB 2.183 33.962 31.823 -0.074 0.000 1.040 124 V HN -0.084 nan 8.190 nan 0.000 0.434 125 P HA 0.292 nan 4.420 nan 0.000 0.272 125 P C 0.935 178.220 177.300 -0.025 0.000 1.240 125 P CA -0.149 62.939 63.100 -0.020 0.000 0.791 125 P CB 0.865 32.551 31.700 -0.023 0.000 0.978 126 V N 1.791 121.705 119.914 -0.000 0.000 2.490 126 V HA -0.242 3.875 4.120 -0.004 0.000 0.250 126 V C 2.390 178.475 176.094 -0.015 0.000 1.061 126 V CA 2.058 64.367 62.300 0.014 0.000 1.064 126 V CB -1.207 30.643 31.823 0.045 0.000 0.670 126 V HN 0.632 nan 8.190 nan 0.000 0.461 127 R N 0.202 120.685 120.500 -0.029 0.000 2.152 127 R HA -0.170 4.167 4.340 -0.004 0.000 0.232 127 R C 1.429 177.690 176.300 -0.064 0.000 1.117 127 R CA 1.899 57.968 56.100 -0.051 0.000 0.981 127 R CB -0.660 29.605 30.300 -0.058 0.000 0.870 127 R HN 0.350 nan 8.270 nan 0.000 0.451 128 D N 0.850 121.210 120.400 -0.067 0.000 2.378 128 D HA 0.001 4.638 4.640 -0.004 0.000 0.222 128 D C 1.400 177.634 176.300 -0.110 0.000 0.980 128 D CA 0.742 54.692 54.000 -0.083 0.000 0.907 128 D CB 0.168 40.918 40.800 -0.084 0.000 0.899 128 D HN 0.311 nan 8.370 nan 0.000 0.527 129 L N -0.571 120.589 121.223 -0.105 0.000 2.640 129 L HA 0.202 4.540 4.340 -0.004 0.000 0.230 129 L C 0.932 177.778 176.870 -0.040 0.000 1.123 129 L CA 0.194 54.956 54.840 -0.130 0.000 0.900 129 L CB 0.451 42.428 42.059 -0.136 0.000 1.146 129 L HN -0.055 nan 8.230 nan 0.000 0.484 130 L N -0.685 120.514 121.223 -0.040 0.000 3.141 130 L HA 0.452 4.790 4.340 -0.004 0.000 0.267 130 L C 1.083 177.912 176.870 -0.067 0.000 1.281 130 L CA 0.201 55.021 54.840 -0.033 0.000 1.037 130 L CB 0.518 42.550 42.059 -0.046 0.000 1.407 130 L HN 0.248 nan 8.230 nan 0.000 0.566 131 G N -0.870 107.893 108.800 -0.062 0.000 2.238 131 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.217 131 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.217 131 G C 0.576 175.434 174.900 -0.069 0.000 0.996 131 G CA -0.303 44.758 45.100 -0.065 0.000 0.632 131 G HN 0.920 nan 8.290 nan 0.000 0.503 132 G N -1.648 107.107 108.800 -0.075 0.000 2.428 132 G HA2 0.471 4.429 3.960 -0.004 0.000 0.202 132 G HA3 0.471 4.429 3.960 -0.004 0.000 0.202 132 G C 0.116 174.972 174.900 -0.075 0.000 1.247 132 G CA 0.866 45.925 45.100 -0.068 0.000 1.020 132 G HN 2.340 nan 8.290 nan 0.000 0.529 133 T N -2.077 112.438 114.554 -0.064 0.000 2.823 133 T HA 0.682 5.030 4.350 -0.004 0.000 0.279 133 T C 0.715 175.377 174.700 -0.063 0.000 0.998 133 T CA 0.418 62.479 62.100 -0.066 0.000 0.994 133 T CB 1.849 70.685 68.868 -0.053 0.000 0.960 133 T HN 1.327 nan 8.240 nan 0.000 0.448 134 V N 2.818 122.689 119.914 -0.071 0.000 3.570 134 V HA 0.358 4.475 4.120 -0.004 0.000 0.257 134 V C 0.790 176.853 176.094 -0.051 0.000 1.272 134 V CA 0.515 62.777 62.300 -0.063 0.000 1.079 134 V CB -0.391 31.384 31.823 -0.079 0.000 0.829 134 V HN 1.007 nan 8.190 nan 0.000 0.454 135 R N 0.144 120.612 120.500 -0.054 0.000 2.692 135 R HA 0.437 4.775 4.340 -0.004 0.000 0.269 135 R C -1.486 174.789 176.300 -0.042 0.000 1.030 135 R CA -0.231 55.843 56.100 -0.043 0.000 0.882 135 R CB 0.989 31.265 30.300 -0.041 0.000 1.250 135 R HN 0.133 nan 8.270 nan 0.000 0.465 136 D N 0.333 120.713 120.400 -0.033 0.000 2.501 136 D HA 0.172 4.809 4.640 -0.004 0.000 0.224 136 D C -0.586 175.696 176.300 -0.030 0.000 1.202 136 D CA -0.389 53.592 54.000 -0.031 0.000 0.829 136 D CB 0.360 41.144 40.800 -0.027 0.000 1.023 136 D HN 0.640 nan 8.370 nan 0.000 0.499 137 K N -0.625 119.756 120.400 -0.032 0.000 2.598 137 K HA 0.553 4.870 4.320 -0.004 0.000 0.271 137 K C -1.493 175.088 176.600 -0.030 0.000 0.947 137 K CA -1.101 55.167 56.287 -0.032 0.000 0.854 137 K CB 1.892 34.379 32.500 -0.022 0.000 1.401 137 K HN 0.014 nan 8.250 nan 0.000 0.415 138 V N -1.898 117.997 119.914 -0.033 0.000 3.078 138 V HA 0.552 4.669 4.120 -0.004 0.000 0.311 138 V C -1.105 174.981 176.094 -0.014 0.000 1.138 138 V CA -0.922 61.361 62.300 -0.029 0.000 1.007 138 V CB 1.924 33.720 31.823 -0.045 0.000 1.045 138 V HN 0.850 nan 8.190 nan 0.000 0.432 139 D N 1.498 121.889 120.400 -0.014 0.000 2.345 139 D HA 0.515 5.152 4.640 -0.004 0.000 0.247 139 D C -0.532 175.771 176.300 0.004 0.000 1.108 139 D CA 0.188 54.186 54.000 -0.004 0.000 0.894 139 D CB 2.075 42.861 40.800 -0.023 0.000 1.203 139 D HN 0.514 nan 8.370 nan 0.000 0.430 140 V N 1.636 121.573 119.914 0.039 0.000 2.487 140 V HA 0.290 4.408 4.120 -0.004 0.000 0.298 140 V C 0.430 176.558 176.094 0.057 0.000 1.028 140 V CA -0.768 61.582 62.300 0.084 0.000 0.860 140 V CB 1.884 33.820 31.823 0.188 0.000 0.991 140 V HN 0.678 nan 8.190 nan 0.000 0.427 141 T N 2.482 117.091 114.554 0.091 0.000 2.837 141 T HA 0.414 4.762 4.350 -0.004 0.000 0.285 141 T C -0.567 174.189 174.700 0.094 0.000 0.984 141 T CA -0.519 61.588 62.100 0.011 0.000 1.049 141 T CB 1.396 70.287 68.868 0.038 0.000 0.947 141 T HN 0.715 nan 8.240 nan 0.000 0.472 142 W N 3.794 124.879 121.300 -0.358 0.000 2.390 142 W HA 0.607 5.265 4.660 -0.004 0.000 0.312 142 W C -0.867 175.507 176.519 -0.242 0.000 1.123 142 W CA -1.158 55.926 57.345 -0.435 0.000 1.202 142 W CB 1.236 30.409 29.460 -0.477 0.000 1.251 142 W HN 0.999 nan 8.180 nan 0.000 0.511 143 A N 6.170 128.314 122.820 -1.126 0.000 2.312 143 A HA 0.713 5.031 4.320 -0.004 0.000 0.326 143 A C -1.606 175.483 177.584 -0.825 0.000 1.172 143 A CA -0.679 50.995 52.037 -0.606 0.000 0.821 143 A CB 1.222 20.148 19.000 -0.123 0.000 1.166 143 A HN 0.570 nan 8.150 nan 0.000 0.493 144 L N 2.201 123.245 121.223 -0.298 0.000 2.333 144 L HA 0.581 4.919 4.340 -0.004 0.000 0.280 144 L C 1.069 177.793 176.870 -0.243 0.000 1.004 144 L CA 0.043 54.777 54.840 -0.177 0.000 0.820 144 L CB 1.433 43.502 42.059 0.018 0.000 1.247 144 L HN 0.856 nan 8.230 nan 0.000 0.416 145 G N 1.219 109.741 108.800 -0.464 0.000 2.683 145 G HA2 0.270 4.227 3.960 -0.004 0.000 0.260 145 G HA3 0.270 4.227 3.960 -0.004 0.000 0.260 145 G C -0.188 174.504 174.900 -0.346 0.000 1.238 145 G CA -0.566 44.134 45.100 -0.666 0.000 0.934 145 G HN 0.503 nan 8.290 nan 0.000 0.534 146 V N 0.498 120.224 119.914 -0.313 0.000 2.452 146 V HA 0.344 4.462 4.120 -0.004 0.000 0.286 146 V C -0.086 175.918 176.094 -0.150 0.000 0.995 146 V CA 0.697 62.887 62.300 -0.183 0.000 1.116 146 V CB -1.021 30.709 31.823 -0.155 0.000 0.954 146 V HN 0.429 nan 8.190 nan 0.000 0.473 147 L N 6.597 127.759 121.223 -0.101 0.000 2.424 147 L HA 0.581 4.918 4.340 -0.004 0.000 0.258 147 L C -2.480 174.363 176.870 -0.045 0.000 0.995 147 L CA -2.063 52.735 54.840 -0.070 0.000 0.821 147 L CB 2.534 44.559 42.059 -0.058 0.000 1.383 147 L HN 0.369 nan 8.230 nan 0.000 0.410 148 P HA 0.021 nan 4.420 nan 0.000 0.269 148 P C 0.502 177.789 177.300 -0.022 0.000 1.215 148 P CA -0.406 62.679 63.100 -0.025 0.000 0.780 148 P CB 0.627 32.315 31.700 -0.021 0.000 0.898 149 L N 2.590 123.803 121.223 -0.017 0.000 2.137 149 L HA -0.242 4.095 4.340 -0.004 0.000 0.213 149 L C 0.981 177.840 176.870 -0.019 0.000 1.085 149 L CA 2.212 57.043 54.840 -0.016 0.000 0.760 149 L CB -0.994 41.059 42.059 -0.009 0.000 0.893 149 L HN 0.314 nan 8.230 nan 0.000 0.434 150 D N -1.619 118.770 120.400 -0.018 0.000 2.149 150 D HA -0.072 4.565 4.640 -0.004 0.000 0.206 150 D C 2.237 178.524 176.300 -0.021 0.000 0.967 150 D CA 1.287 55.275 54.000 -0.019 0.000 0.848 150 D CB -0.193 40.598 40.800 -0.016 0.000 0.998 150 D HN 0.178 nan 8.370 nan 0.000 0.474 151 V N 1.464 121.367 119.914 -0.018 0.000 2.287 151 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 151 V C 2.453 178.539 176.094 -0.013 0.000 1.053 151 V CA 1.958 64.250 62.300 -0.013 0.000 1.027 151 V CB -0.994 30.822 31.823 -0.012 0.000 0.646 151 V HN 0.233 nan 8.190 nan 0.000 0.447 152 A N 0.125 122.935 122.820 -0.018 0.000 1.851 152 A HA -0.197 4.120 4.320 -0.004 0.000 0.216 152 A C 2.399 179.956 177.584 -0.045 0.000 1.195 152 A CA 2.389 54.415 52.037 -0.019 0.000 0.622 152 A CB -0.996 17.990 19.000 -0.024 0.000 0.831 152 A HN 0.326 nan 8.150 nan 0.000 0.444 153 V N 0.062 119.941 119.914 -0.057 0.000 2.380 153 V HA -0.317 3.800 4.120 -0.004 0.000 0.251 153 V C 3.020 179.061 176.094 -0.088 0.000 1.063 153 V CA 2.141 64.390 62.300 -0.085 0.000 1.055 153 V CB -1.453 30.333 31.823 -0.062 0.000 0.657 153 V HN 0.663 nan 8.190 nan 0.000 0.455 154 A N -0.445 122.342 122.820 -0.056 0.000 1.858 154 A HA -0.296 4.022 4.320 -0.004 0.000 0.216 154 A C 2.300 179.852 177.584 -0.054 0.000 1.190 154 A CA 2.094 54.102 52.037 -0.049 0.000 0.617 154 A CB -0.571 18.411 19.000 -0.030 0.000 0.827 154 A HN 0.613 nan 8.150 nan 0.000 0.443 155 E N -0.257 119.925 120.200 -0.031 0.000 2.058 155 E HA -0.197 4.150 4.350 -0.004 0.000 0.194 155 E C 1.918 178.483 176.600 -0.058 0.000 0.997 155 E CA 1.488 57.886 56.400 -0.003 0.000 0.801 155 E CB -0.254 29.503 29.700 0.095 0.000 0.746 155 E HN 0.668 nan 8.360 nan 0.000 0.450 156 I N 1.230 121.705 120.570 -0.159 0.000 2.163 156 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 156 I C 2.418 178.350 176.117 -0.309 0.000 1.085 156 I CA 1.155 62.172 61.300 -0.472 0.000 1.347 156 I CB -0.392 37.179 38.000 -0.714 0.000 1.044 156 I HN 0.148 nan 8.210 nan 0.000 0.408 157 E N 0.556 120.640 120.200 -0.195 0.000 2.118 157 E HA -0.293 4.054 4.350 -0.004 0.000 0.195 157 E C 1.975 178.528 176.600 -0.078 0.000 0.992 157 E CA 1.417 57.747 56.400 -0.117 0.000 0.804 157 E CB -0.277 29.370 29.700 -0.088 0.000 0.741 157 E HN 0.597 nan 8.360 nan 0.000 0.458 158 E N 0.497 120.649 120.200 -0.080 0.000 2.046 158 E HA -0.129 4.219 4.350 -0.004 0.000 0.190 158 E C 2.096 178.645 176.600 -0.085 0.000 0.982 158 E CA 0.394 56.745 56.400 -0.082 0.000 0.800 158 E CB 0.207 29.860 29.700 -0.078 0.000 0.756 158 E HN -0.021 nan 8.360 nan 0.000 0.449 159 R N 0.500 120.968 120.500 -0.052 0.000 2.127 159 R HA -0.123 4.215 4.340 -0.004 0.000 0.238 159 R C 2.365 178.719 176.300 0.090 0.000 1.134 159 R CA 0.950 57.049 56.100 -0.002 0.000 0.975 159 R CB -0.623 29.662 30.300 -0.026 0.000 0.865 159 R HN 0.399 nan 8.270 nan 0.000 0.447 160 I N 0.606 121.257 120.570 0.136 0.000 2.142 160 I HA -0.224 3.944 4.170 -0.004 0.000 0.240 160 I C 2.539 178.670 176.117 0.023 0.000 1.078 160 I CA 1.186 62.566 61.300 0.134 0.000 1.343 160 I CB -0.336 37.731 38.000 0.112 0.000 1.046 160 I HN 0.083 nan 8.210 nan 0.000 0.405 161 E N 0.711 120.891 120.200 -0.034 0.000 2.150 161 E HA -0.240 4.107 4.350 -0.004 0.000 0.193 161 E C 1.957 178.469 176.600 -0.147 0.000 0.985 161 E CA 1.321 57.676 56.400 -0.075 0.000 0.814 161 E CB 0.133 29.785 29.700 -0.080 0.000 0.752 161 E HN 0.537 nan 8.360 nan 0.000 0.466 162 E N -1.624 118.425 120.200 -0.251 0.000 2.127 162 E HA -0.038 4.310 4.350 -0.004 0.000 0.191 162 E C 1.233 177.450 176.600 -0.638 0.000 0.964 162 E CA 0.359 56.449 56.400 -0.517 0.000 0.832 162 E CB 0.134 29.362 29.700 -0.787 0.000 0.790 162 E HN 0.111 nan 8.360 nan 0.000 0.465 163 F N -0.736 119.162 119.950 -0.086 0.000 2.727 163 F HA 0.379 4.904 4.527 -0.004 0.000 0.302 163 F C 1.343 177.124 175.800 -0.032 0.000 1.107 163 F CA 0.477 58.436 58.000 -0.070 0.000 1.277 163 F CB 1.183 40.088 39.000 -0.159 0.000 1.079 163 F HN 0.164 nan 8.300 nan 0.000 0.594 164 G N 1.349 110.212 108.800 0.106 0.000 2.176 164 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.252 164 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.252 164 G C -0.186 174.757 174.900 0.072 0.000 1.024 164 G CA -0.068 45.082 45.100 0.083 0.000 0.755 164 G HN 0.405 nan 8.290 nan 0.000 0.507 165 N N -0.273 118.453 118.700 0.043 0.000 2.458 165 N HA 0.368 5.106 4.740 -0.004 0.000 0.258 165 N C 1.511 176.965 175.510 -0.094 0.000 1.219 165 N CA 0.077 53.054 53.050 -0.121 0.000 0.902 165 N CB 0.443 38.678 38.487 -0.420 0.000 1.076 165 N HN 0.306 nan 8.380 nan 0.000 0.455 166 R N 0.209 120.651 120.500 -0.097 0.000 2.282 166 R HA 0.108 4.445 4.340 -0.004 0.000 0.195 166 R C -0.136 176.161 176.300 -0.005 0.000 0.909 166 R CA 0.269 56.371 56.100 0.003 0.000 1.039 166 R CB 0.126 30.433 30.300 0.011 0.000 1.015 166 R HN 0.640 nan 8.270 nan 0.000 0.513 167 S N -0.137 115.451 115.700 -0.186 0.000 2.548 167 S HA 0.686 5.154 4.470 -0.004 0.000 0.286 167 S C -0.766 173.614 174.600 -0.368 0.000 1.098 167 S CA -0.805 57.328 58.200 -0.113 0.000 0.930 167 S CB 1.609 64.758 63.200 -0.085 0.000 1.070 167 S HN 0.013 nan 8.310 nan 0.000 0.480 168 F N 0.761 120.761 119.950 0.082 0.000 2.565 168 F HA 0.596 5.121 4.527 -0.004 0.000 0.313 168 F C 0.064 175.898 175.800 0.058 0.000 1.091 168 F CA -0.717 57.342 58.000 0.098 0.000 0.915 168 F CB 2.367 41.434 39.000 0.113 0.000 1.208 168 F HN 0.653 nan 8.300 nan 0.000 0.453 169 K N 4.484 124.993 120.400 0.181 0.000 2.367 169 K HA 0.580 4.898 4.320 -0.004 0.000 0.263 169 K C -1.656 174.989 176.600 0.076 0.000 1.000 169 K CA -0.400 55.953 56.287 0.110 0.000 0.891 169 K CB 0.764 33.318 32.500 0.091 0.000 1.117 169 K HN 0.711 nan 8.250 nan 0.000 0.443 170 L N 5.213 126.479 121.223 0.073 0.000 2.257 170 L HA 0.342 4.680 4.340 -0.004 0.000 0.290 170 L C 0.349 177.217 176.870 -0.003 0.000 1.044 170 L CA -0.641 54.215 54.840 0.027 0.000 0.810 170 L CB 1.090 43.169 42.059 0.033 0.000 1.193 170 L HN 0.576 nan 8.230 nan 0.000 0.425 174 A N 0.832 123.667 122.820 0.025 0.000 2.276 174 A HA 0.795 5.113 4.320 -0.004 0.000 0.300 174 A C 1.199 178.798 177.584 0.025 0.000 1.235 174 A CA 0.807 52.847 52.037 0.006 0.000 0.867 174 A CB 0.101 19.078 19.000 -0.038 0.000 1.137 174 A HN 2.081 nan 8.150 nan 0.000 0.527 175 G N 2.172 110.984 108.800 0.020 0.000 2.645 175 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.239 175 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.239 175 G C -0.151 174.753 174.900 0.007 0.000 1.331 175 G CA 0.197 45.300 45.100 0.006 0.000 0.890 175 G HN 1.262 nan 8.290 nan 0.000 0.572 176 D N 1.011 121.394 120.400 -0.029 0.000 2.531 176 D HA 0.352 4.989 4.640 -0.004 0.000 0.239 176 D C -0.468 175.761 176.300 -0.117 0.000 1.144 176 D CA -0.330 53.623 54.000 -0.079 0.000 0.869 176 D CB 0.927 41.679 40.800 -0.080 0.000 1.160 176 D HN 0.089 nan 8.370 nan 0.000 0.484 177 P HA -0.142 nan 4.420 nan 0.000 0.215 177 P C 0.930 177.813 177.300 -0.694 0.000 1.157 177 P CA 1.696 64.495 63.100 -0.500 0.000 0.863 177 P CB 0.051 31.148 31.700 -1.006 0.000 0.787 178 A N 0.089 122.424 122.820 -0.809 0.000 1.883 178 A HA -0.271 4.047 4.320 -0.004 0.000 0.217 178 A C 2.117 179.573 177.584 -0.213 0.000 1.186 178 A CA 1.946 53.640 52.037 -0.570 0.000 0.624 178 A CB -1.302 17.594 19.000 -0.174 0.000 0.822 178 A HN 0.218 nan 8.150 nan 0.000 0.444 179 E N -0.907 119.209 120.200 -0.141 0.000 2.107 179 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 179 E C 1.670 178.253 176.600 -0.029 0.000 0.982 179 E CA 0.942 57.308 56.400 -0.057 0.000 0.809 179 E CB -0.187 29.487 29.700 -0.043 0.000 0.756 179 E HN 0.599 nan 8.360 nan 0.000 0.459 180 D N 0.180 120.567 120.400 -0.020 0.000 2.144 180 D HA -0.104 4.533 4.640 -0.004 0.000 0.199 180 D C 1.778 178.124 176.300 0.076 0.000 0.984 180 D CA 1.196 55.226 54.000 0.050 0.000 0.834 180 D CB 0.028 40.916 40.800 0.146 0.000 0.955 180 D HN -0.001 nan 8.370 nan 0.000 0.465 181 T N -0.629 113.966 114.554 0.068 0.000 2.857 181 T HA -0.067 4.281 4.350 -0.004 0.000 0.266 181 T C 2.009 176.763 174.700 0.090 0.000 1.048 181 T CA 0.819 62.994 62.100 0.125 0.000 1.139 181 T CB -0.055 68.887 68.868 0.124 0.000 0.874 181 T HN 0.070 nan 8.240 nan 0.000 0.455 182 R N 0.838 121.368 120.500 0.050 0.000 2.096 182 R HA 0.011 4.348 4.340 -0.004 0.000 0.235 182 R C 2.576 178.900 176.300 0.040 0.000 1.127 182 R CA 1.187 57.317 56.100 0.049 0.000 0.968 182 R CB -0.104 30.215 30.300 0.031 0.000 0.861 182 R HN 0.261 nan 8.270 nan 0.000 0.440 183 R N -0.145 120.372 120.500 0.029 0.000 2.088 183 R HA -0.148 4.190 4.340 -0.004 0.000 0.232 183 R C 1.918 178.234 176.300 0.026 0.000 1.136 183 R CA 2.224 58.335 56.100 0.019 0.000 0.926 183 R CB -0.510 29.795 30.300 0.009 0.000 0.837 183 R HN 0.117 nan 8.270 nan 0.000 0.429 184 V N 1.327 121.263 119.914 0.038 0.000 2.332 184 V HA -0.247 3.870 4.120 -0.004 0.000 0.248 184 V C 2.578 178.709 176.094 0.061 0.000 1.055 184 V CA 1.949 64.277 62.300 0.047 0.000 1.038 184 V CB -0.978 30.880 31.823 0.058 0.000 0.651 184 V HN 0.621 nan 8.190 nan 0.000 0.450 185 A N -0.201 122.664 122.820 0.075 0.000 1.883 185 A HA -0.266 4.052 4.320 -0.004 0.000 0.217 185 A C 2.207 179.824 177.584 0.055 0.000 1.186 185 A CA 2.047 54.131 52.037 0.079 0.000 0.624 185 A CB -0.514 18.541 19.000 0.091 0.000 0.822 185 A HN 0.630 nan 8.150 nan 0.000 0.444 186 E N -0.602 119.624 120.200 0.042 0.000 2.077 186 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 186 E C 2.032 178.643 176.600 0.018 0.000 0.989 186 E CA 1.072 57.488 56.400 0.028 0.000 0.800 186 E CB -0.270 29.442 29.700 0.021 0.000 0.746 186 E HN 0.647 nan 8.360 nan 0.000 0.452 187 L N 0.677 121.909 121.223 0.016 0.000 2.131 187 L HA -0.135 4.203 4.340 -0.004 0.000 0.210 187 L C 2.367 179.241 176.870 0.006 0.000 1.092 187 L CA 1.109 55.950 54.840 0.002 0.000 0.759 187 L CB -0.193 41.864 42.059 -0.003 0.000 0.903 187 L HN 0.072 nan 8.230 nan 0.000 0.435 188 A N 0.230 123.066 122.820 0.027 0.000 1.940 188 A HA -0.231 4.087 4.320 -0.004 0.000 0.219 188 A C 2.307 179.907 177.584 0.027 0.000 1.176 188 A CA 1.770 53.829 52.037 0.037 0.000 0.631 188 A CB -0.478 18.558 19.000 0.060 0.000 0.814 188 A HN 0.506 nan 8.150 nan 0.000 0.446 189 R N -0.611 119.903 120.500 0.025 0.000 2.073 189 R HA -0.056 4.282 4.340 -0.004 0.000 0.229 189 R C 2.106 178.411 176.300 0.008 0.000 1.120 189 R CA 1.290 57.402 56.100 0.019 0.000 0.967 189 R CB -0.354 29.959 30.300 0.021 0.000 0.862 189 R HN 0.645 nan 8.270 nan 0.000 0.436 190 E N 0.205 120.405 120.200 -0.000 0.000 2.118 190 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 190 E C 1.667 178.256 176.600 -0.020 0.000 0.992 190 E CA 1.494 57.888 56.400 -0.011 0.000 0.804 190 E CB 0.189 29.878 29.700 -0.019 0.000 0.741 190 E HN 0.123 nan 8.360 nan 0.000 0.458 191 V N -1.083 118.817 119.914 -0.023 0.000 3.355 191 V HA 0.133 4.251 4.120 -0.004 0.000 0.210 191 V C 1.857 177.950 176.094 -0.002 0.000 1.157 191 V CA 0.815 63.096 62.300 -0.032 0.000 1.336 191 V CB -0.859 30.920 31.823 -0.073 0.000 1.317 191 V HN 0.448 nan 8.190 nan 0.000 0.503 192 G N 1.081 109.888 108.800 0.012 0.000 3.344 192 G HA2 -0.498 3.459 3.960 -0.004 0.000 0.370 192 G HA3 -0.498 3.459 3.960 -0.004 0.000 0.370 192 G C 0.967 175.890 174.900 0.039 0.000 1.646 192 G CA 1.408 46.529 45.100 0.034 0.000 1.686 192 G HN 0.508 nan 8.290 nan 0.000 0.823 193 D N 0.672 121.089 120.400 0.029 0.000 2.218 193 D HA -0.164 4.474 4.640 -0.004 0.000 0.194 193 D C 2.539 178.860 176.300 0.036 0.000 1.007 193 D CA 1.711 55.728 54.000 0.029 0.000 0.879 193 D CB -0.197 40.616 40.800 0.021 0.000 0.918 193 D HN 0.621 nan 8.370 nan 0.000 0.449 194 R N 0.098 120.621 120.500 0.038 0.000 2.140 194 R HA 0.079 4.417 4.340 -0.004 0.000 0.213 194 R C 1.013 177.363 176.300 0.083 0.000 1.059 194 R CA 0.371 56.501 56.100 0.050 0.000 1.000 194 R CB 0.504 30.826 30.300 0.038 0.000 0.910 194 R HN 0.157 nan 8.270 nan 0.000 0.455 195 V N -3.049 116.928 119.914 0.106 0.000 3.102 195 V HA 0.444 4.561 4.120 -0.004 0.000 0.312 195 V C -0.336 175.847 176.094 0.148 0.000 1.135 195 V CA -1.235 61.166 62.300 0.168 0.000 1.022 195 V CB 2.000 34.027 31.823 0.340 0.000 1.056 195 V HN -0.060 nan 8.190 nan 0.000 0.436 196 S N 1.894 117.681 115.700 0.145 0.000 2.448 196 S HA 0.575 5.043 4.470 -0.004 0.000 0.279 196 S C -0.495 174.193 174.600 0.146 0.000 1.195 196 S CA -0.449 57.817 58.200 0.111 0.000 1.051 196 S CB -0.786 62.459 63.200 0.076 0.000 0.948 196 S HN 0.629 nan 8.310 nan 0.000 0.493 197 L N 5.429 126.724 121.223 0.120 0.000 2.295 197 L HA 0.645 4.983 4.340 -0.004 0.000 0.285 197 L C -0.008 176.917 176.870 0.092 0.000 1.035 197 L CA -0.794 54.124 54.840 0.131 0.000 0.806 197 L CB 1.451 43.575 42.059 0.108 0.000 1.214 197 L HN 0.619 nan 8.230 nan 0.000 0.426 198 R N 2.659 123.222 120.500 0.104 0.000 2.888 198 R HA 0.780 5.117 4.340 -0.004 0.000 0.266 198 R C -1.128 175.236 176.300 0.107 0.000 1.020 198 R CA -0.690 55.461 56.100 0.084 0.000 0.963 198 R CB 1.860 32.201 30.300 0.069 0.000 1.197 198 R HN 0.520 nan 8.270 nan 0.000 0.481 199 I N -3.002 117.645 120.570 0.129 0.000 3.042 199 I HA 0.727 4.894 4.170 -0.004 0.000 0.310 199 I C -1.273 174.894 176.117 0.083 0.000 1.117 199 I CA -0.650 60.712 61.300 0.104 0.000 1.003 199 I CB 2.609 40.678 38.000 0.115 0.000 1.228 199 I HN 0.344 nan 8.210 nan 0.000 0.443 200 D N 2.731 123.145 120.400 0.024 0.000 2.891 200 D HA 0.448 5.085 4.640 -0.004 0.000 0.224 200 D C -0.460 175.808 176.300 -0.053 0.000 1.321 200 D CA -0.278 53.740 54.000 0.030 0.000 0.929 200 D CB 1.755 42.621 40.800 0.110 0.000 1.551 200 D HN 0.702 nan 8.370 nan 0.000 0.574 201 I N 1.780 122.272 120.570 -0.130 0.000 3.976 201 I HA 0.112 4.279 4.170 -0.004 0.000 0.337 201 I C 0.587 176.657 176.117 -0.079 0.000 1.359 201 I CA -0.379 60.778 61.300 -0.238 0.000 1.098 201 I CB -0.179 37.473 38.000 -0.581 0.000 1.027 201 I HN 0.327 nan 8.210 nan 0.000 0.394 202 N N 2.435 121.146 118.700 0.019 0.000 2.716 202 N HA -0.269 4.469 4.740 -0.004 0.000 0.250 202 N C 0.858 176.354 175.510 -0.024 0.000 1.033 202 N CA 0.905 53.980 53.050 0.041 0.000 0.727 202 N CB -0.550 38.075 38.487 0.230 0.000 0.950 202 N HN 0.658 nan 8.380 nan 0.000 0.541 203 A N -1.130 121.670 122.820 -0.033 0.000 2.826 203 A HA -0.282 4.035 4.320 -0.004 0.000 0.274 203 A C 1.315 178.924 177.584 0.041 0.000 1.443 203 A CA 1.561 53.593 52.037 -0.008 0.000 0.833 203 A CB -0.713 18.257 19.000 -0.051 0.000 1.023 203 A HN 0.460 nan 8.150 nan 0.000 0.600 204 R N -1.964 118.569 120.500 0.056 0.000 2.334 204 R HA 0.120 4.457 4.340 -0.004 0.000 0.216 204 R C -0.283 176.200 176.300 0.304 0.000 0.905 204 R CA 0.100 56.278 56.100 0.130 0.000 1.064 204 R CB 0.006 30.366 30.300 0.099 0.000 1.046 204 R HN 0.641 nan 8.270 nan 0.000 0.508 205 W N 2.347 123.651 121.300 0.006 0.000 2.496 205 W HA 0.181 4.840 4.660 -0.002 0.000 0.327 205 W C 0.260 176.785 176.519 0.010 0.000 1.086 205 W CA -1.857 55.492 57.345 0.008 0.000 1.222 205 W CB 0.772 30.237 29.460 0.009 0.000 1.304 205 W HN 0.035 nan 8.180 nan 0.000 0.547 206 D N 0.853 121.352 120.400 0.166 0.000 2.383 206 D HA 0.128 4.765 4.640 -0.004 0.000 0.248 206 D C 1.374 177.731 176.300 0.095 0.000 1.170 206 D CA -0.468 53.588 54.000 0.094 0.000 0.977 206 D CB 0.620 41.441 40.800 0.034 0.000 1.120 206 D HN 0.425 nan 8.370 nan 0.000 0.481 207 R N 0.075 120.615 120.500 0.067 0.000 2.096 207 R HA -0.232 4.105 4.340 -0.004 0.000 0.240 207 R C 2.146 178.474 176.300 0.047 0.000 1.139 207 R CA 1.470 57.607 56.100 0.062 0.000 0.952 207 R CB -0.155 30.170 30.300 0.041 0.000 0.854 207 R HN 0.556 nan 8.270 nan 0.000 0.436 208 R N -0.363 120.146 120.500 0.015 0.000 2.081 208 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 208 R C 1.961 178.245 176.300 -0.027 0.000 1.131 208 R CA 2.161 58.255 56.100 -0.010 0.000 0.960 208 R CB -0.346 29.933 30.300 -0.035 0.000 0.856 208 R HN 0.317 nan 8.270 nan 0.000 0.436 209 T N 0.643 115.161 114.554 -0.060 0.000 2.708 209 T HA -0.123 4.225 4.350 -0.004 0.000 0.266 209 T C 1.823 176.497 174.700 -0.043 0.000 1.037 209 T CA 1.445 63.459 62.100 -0.144 0.000 1.146 209 T CB -0.299 68.350 68.868 -0.365 0.000 0.865 209 T HN 0.440 nan 8.240 nan 0.000 0.435 210 A N 1.241 124.148 122.820 0.145 0.000 1.902 210 A HA 0.031 4.349 4.320 -0.004 0.000 0.217 210 A C 2.294 179.968 177.584 0.150 0.000 1.181 210 A CA 1.171 53.415 52.037 0.345 0.000 0.623 210 A CB -0.868 18.326 19.000 0.323 0.000 0.818 210 A HN 0.481 nan 8.150 nan 0.000 0.443 211 L N -1.375 119.895 121.223 0.078 0.000 2.201 211 L HA -0.170 4.167 4.340 -0.004 0.000 0.212 211 L C 2.669 179.531 176.870 -0.014 0.000 1.105 211 L CA 1.342 56.201 54.840 0.031 0.000 0.775 211 L CB -0.556 41.517 42.059 0.023 0.000 0.913 211 L HN 0.601 nan 8.230 nan 0.000 0.440 212 H N -0.708 118.266 119.070 -0.161 0.000 2.355 212 H HA -0.106 4.448 4.556 -0.003 0.000 0.303 212 H C 1.894 176.976 175.328 -0.410 0.000 1.061 212 H CA 1.751 57.592 56.048 -0.346 0.000 1.368 212 H CB 0.280 29.708 29.762 -0.556 0.000 1.412 212 H HN 0.250 nan 8.280 nan 0.000 0.523 213 Y N 0.333 120.682 120.300 0.080 0.000 2.436 213 Y HA 0.054 4.601 4.550 -0.005 0.000 0.288 213 Y C 2.805 178.757 175.900 0.088 0.000 1.112 213 Y CA 0.068 58.216 58.100 0.080 0.000 1.220 213 Y CB -0.215 38.264 38.460 0.032 0.000 1.073 213 Y HN 0.021 nan 8.280 nan 0.000 0.552 214 L N 0.325 121.663 121.223 0.192 0.000 2.129 214 L HA -0.203 4.134 4.340 -0.004 0.000 0.212 214 L C -0.669 176.229 176.870 0.046 0.000 1.087 214 L CA 1.312 56.103 54.840 -0.083 0.000 0.757 214 L CB -1.661 40.118 42.059 -0.466 0.000 0.896 214 L HN 0.190 nan 8.230 nan 0.000 0.434 215 P HA -0.179 nan 4.420 nan 0.000 0.218 215 P C 1.754 179.125 177.300 0.118 0.000 1.148 215 P CA 1.419 64.576 63.100 0.094 0.000 0.822 215 P CB 0.037 31.740 31.700 0.005 0.000 0.784 216 I N -1.523 119.115 120.570 0.114 0.000 2.226 216 I HA -0.218 3.950 4.170 -0.004 0.000 0.245 216 I C 2.251 178.466 176.117 0.164 0.000 1.100 216 I CA 1.328 62.704 61.300 0.128 0.000 1.374 216 I CB -0.699 37.397 38.000 0.159 0.000 1.057 216 I HN -0.086 nan 8.210 nan 0.000 0.413 217 L N 0.600 121.953 121.223 0.217 0.000 2.056 217 L HA -0.177 4.161 4.340 -0.004 0.000 0.207 217 L C 2.943 179.991 176.870 0.297 0.000 1.078 217 L CA 1.234 56.236 54.840 0.270 0.000 0.749 217 L CB -0.818 41.455 42.059 0.356 0.000 0.901 217 L HN 0.248 nan 8.230 nan 0.000 0.433 218 A N 0.241 123.285 122.820 0.373 0.000 1.865 218 A HA -0.297 4.021 4.320 -0.004 0.000 0.217 218 A C 2.270 179.937 177.584 0.138 0.000 1.191 218 A CA 2.126 54.322 52.037 0.264 0.000 0.623 218 A CB -0.640 18.523 19.000 0.273 0.000 0.826 218 A HN 0.499 nan 8.150 nan 0.000 0.444 219 E N -0.262 120.012 120.200 0.124 0.000 2.153 219 E HA -0.087 4.261 4.350 -0.004 0.000 0.194 219 E C 1.839 178.485 176.600 0.076 0.000 0.988 219 E CA 0.907 57.356 56.400 0.082 0.000 0.811 219 E CB -0.225 29.517 29.700 0.068 0.000 0.746 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 A N -0.207 122.670 122.820 0.095 0.000 2.206 220 A HA 0.203 4.521 4.320 -0.004 0.000 0.211 220 A C 1.737 179.364 177.584 0.072 0.000 1.158 220 A CA 1.056 53.142 52.037 0.082 0.000 0.761 220 A CB -0.181 18.876 19.000 0.095 0.000 0.801 220 A HN 0.501 nan 8.150 nan 0.000 0.473 221 G N -2.105 106.738 108.800 0.072 0.000 2.192 221 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.193 221 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.193 221 G C 0.122 175.045 174.900 0.038 0.000 0.999 221 G CA -0.118 45.012 45.100 0.049 0.000 0.659 221 G HN 0.701 nan 8.290 nan 0.000 0.503 222 V N 1.601 121.551 119.914 0.060 0.000 2.529 222 V HA 0.201 4.319 4.120 -0.004 0.000 0.292 222 V C 1.357 177.363 176.094 -0.147 0.000 1.028 222 V CA 1.124 63.435 62.300 0.019 0.000 1.074 222 V CB 1.128 33.046 31.823 0.157 0.000 0.958 222 V HN 0.507 nan 8.190 nan 0.000 0.481 223 E N 3.752 123.875 120.200 -0.128 0.000 2.474 223 E HA 0.231 4.579 4.350 -0.004 0.000 0.194 223 E C -0.203 176.243 176.600 -0.256 0.000 1.041 223 E CA 0.020 56.321 56.400 -0.164 0.000 0.874 223 E CB 0.705 30.381 29.700 -0.040 0.000 0.914 223 E HN 0.458 nan 8.360 nan 0.000 0.498 224 L N 0.289 121.334 121.223 -0.296 0.000 2.543 224 L HA 0.334 4.672 4.340 -0.004 0.000 0.265 224 L C -1.874 174.898 176.870 -0.163 0.000 0.945 224 L CA -0.592 54.100 54.840 -0.246 0.000 0.869 224 L CB 1.333 43.369 42.059 -0.039 0.000 1.294 224 L HN -0.224 nan 8.230 nan 0.000 0.405 225 F N 3.333 123.296 119.950 0.022 0.000 2.308 225 F HA 0.450 4.976 4.527 -0.003 0.000 0.370 225 F C 0.526 176.333 175.800 0.012 0.000 1.100 225 F CA -0.724 57.284 58.000 0.013 0.000 1.108 225 F CB 1.009 40.023 39.000 0.023 0.000 1.293 225 F HN 0.473 nan 8.300 nan 0.000 0.478 226 E N 2.144 122.456 120.200 0.186 0.000 2.289 226 E HA 0.100 4.447 4.350 -0.004 0.000 0.278 226 E C 0.032 176.690 176.600 0.098 0.000 1.032 226 E CA -0.659 55.817 56.400 0.126 0.000 0.854 226 E CB 0.666 30.434 29.700 0.114 0.000 1.046 226 E HN 0.506 nan 8.360 nan 0.000 0.409 227 Q N 4.045 123.900 119.800 0.092 0.000 2.368 227 Q HA -0.174 4.163 4.340 -0.004 0.000 0.371 227 Q C -1.916 174.094 176.000 0.016 0.000 1.284 227 Q CA 0.593 56.431 55.803 0.059 0.000 1.193 227 Q CB 0.017 28.785 28.738 0.049 0.000 1.376 227 Q HN 0.447 nan 8.270 nan 0.000 0.320 228 P HA -0.037 nan 4.420 nan 0.000 0.227 228 P C 0.023 177.342 177.300 0.032 0.000 1.161 228 P CA 1.062 64.127 63.100 -0.057 0.000 0.788 228 P CB 0.426 32.084 31.700 -0.070 0.000 0.822 229 T N -4.747 109.844 114.554 0.060 0.000 2.888 229 T HA 0.558 4.905 4.350 -0.004 0.000 0.288 229 T C -3.097 171.632 174.700 0.047 0.000 1.063 229 T CA -2.863 59.287 62.100 0.083 0.000 1.010 229 T CB 0.666 69.592 68.868 0.096 0.000 1.214 229 T HN -0.307 nan 8.240 nan 0.000 0.533 230 P HA 0.122 nan 4.420 nan 0.000 0.264 230 P C 0.656 177.963 177.300 0.012 0.000 1.173 230 P CA 0.267 63.378 63.100 0.019 0.000 0.761 230 P CB 0.149 31.862 31.700 0.023 0.000 0.794 231 A N 4.257 127.073 122.820 -0.006 0.000 1.933 231 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 231 A C 1.710 179.299 177.584 0.009 0.000 1.175 231 A CA 1.955 53.996 52.037 0.007 0.000 0.628 231 A CB -1.039 17.960 19.000 -0.001 0.000 0.814 231 A HN 0.689 nan 8.150 nan 0.000 0.444 232 D N -0.781 119.616 120.400 -0.006 0.000 2.312 232 D HA -0.119 4.519 4.640 -0.004 0.000 0.211 232 D C -0.084 176.219 176.300 0.006 0.000 0.964 232 D CA 0.731 54.725 54.000 -0.008 0.000 0.877 232 D CB -0.352 40.437 40.800 -0.018 0.000 0.924 232 D HN 0.272 nan 8.370 nan 0.000 0.515 233 D N 0.874 121.283 120.400 0.015 0.000 2.631 233 D HA 0.119 4.756 4.640 -0.004 0.000 0.227 233 D C 1.567 177.885 176.300 0.030 0.000 1.146 233 D CA -0.235 53.779 54.000 0.022 0.000 1.009 233 D CB 0.138 40.954 40.800 0.027 0.000 1.057 233 D HN 0.167 nan 8.370 nan 0.000 0.509 234 L N 0.945 122.184 121.223 0.028 0.000 2.083 234 L HA -0.129 4.209 4.340 -0.004 0.000 0.209 234 L C 2.083 178.974 176.870 0.034 0.000 1.083 234 L CA 0.936 55.796 54.840 0.034 0.000 0.752 234 L CB -0.120 41.956 42.059 0.029 0.000 0.899 234 L HN 0.283 nan 8.230 nan 0.000 0.433 235 E N -0.440 119.777 120.200 0.028 0.000 2.110 235 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 235 E C 2.089 178.710 176.600 0.034 0.000 0.988 235 E CA 1.619 58.035 56.400 0.028 0.000 0.804 235 E CB -0.025 29.688 29.700 0.022 0.000 0.745 235 E HN 0.399 nan 8.360 nan 0.000 0.458 236 T N 1.133 115.709 114.554 0.038 0.000 2.821 236 T HA -0.057 4.290 4.350 -0.004 0.000 0.267 236 T C 1.843 176.578 174.700 0.058 0.000 1.046 236 T CA 0.586 62.714 62.100 0.046 0.000 1.139 236 T CB -0.045 68.852 68.868 0.048 0.000 0.871 236 T HN 0.094 nan 8.240 nan 0.000 0.454 237 L N 0.685 121.944 121.223 0.060 0.000 2.083 237 L HA -0.074 4.264 4.340 -0.004 0.000 0.209 237 L C 2.800 179.713 176.870 0.072 0.000 1.083 237 L CA 1.113 55.997 54.840 0.073 0.000 0.752 237 L CB -0.410 41.691 42.059 0.069 0.000 0.899 237 L HN 0.122 nan 8.230 nan 0.000 0.433 238 R N 0.859 121.392 120.500 0.056 0.000 2.062 238 R HA -0.198 4.140 4.340 -0.004 0.000 0.229 238 R C 2.083 178.414 176.300 0.052 0.000 1.128 238 R CA 1.679 57.808 56.100 0.049 0.000 0.960 238 R CB -0.434 29.888 30.300 0.036 0.000 0.855 238 R HN 0.209 nan 8.270 nan 0.000 0.432 239 E N 0.520 120.749 120.200 0.049 0.000 2.153 239 E HA -0.135 4.212 4.350 -0.004 0.000 0.194 239 E C 1.889 178.525 176.600 0.060 0.000 0.988 239 E CA 1.694 58.122 56.400 0.046 0.000 0.811 239 E CB -0.401 29.322 29.700 0.038 0.000 0.746 239 E HN 0.613 nan 8.360 nan 0.000 0.466 240 I N -1.995 118.621 120.570 0.078 0.000 2.315 240 I HA -0.141 4.027 4.170 -0.004 0.000 0.248 240 I C 1.986 178.184 176.117 0.135 0.000 1.117 240 I CA 1.662 63.023 61.300 0.102 0.000 1.404 240 I CB -0.631 37.436 38.000 0.112 0.000 1.071 240 I HN -0.110 nan 8.210 nan 0.000 0.419 241 T N 0.787 115.417 114.554 0.126 0.000 2.867 241 T HA -0.055 4.293 4.350 -0.004 0.000 0.268 241 T C 2.011 176.757 174.700 0.076 0.000 1.057 241 T CA 1.269 63.435 62.100 0.111 0.000 1.136 241 T CB -0.261 68.652 68.868 0.076 0.000 0.874 241 T HN 0.384 nan 8.240 nan 0.000 0.466 242 R N 0.787 121.323 120.500 0.061 0.000 2.073 242 R HA 0.035 4.373 4.340 -0.004 0.000 0.234 242 R C 2.522 178.849 176.300 0.045 0.000 1.134 242 R CA 1.162 57.288 56.100 0.044 0.000 0.952 242 R CB -0.128 30.193 30.300 0.035 0.000 0.850 242 R HN 0.330 nan 8.270 nan 0.000 0.433 243 R N -0.452 120.080 120.500 0.053 0.000 2.275 243 R HA -0.016 4.322 4.340 -0.004 0.000 0.199 243 R C 1.698 178.037 176.300 0.064 0.000 0.989 243 R CA 1.477 57.605 56.100 0.047 0.000 1.016 243 R CB 0.231 30.552 30.300 0.036 0.000 0.918 243 R HN 0.345 nan 8.270 nan 0.000 0.473 244 T N -4.128 110.486 114.554 0.100 0.000 2.954 244 T HA 0.110 4.458 4.350 -0.004 0.000 0.252 244 T C 0.627 175.386 174.700 0.098 0.000 0.983 244 T CA -0.327 61.852 62.100 0.132 0.000 0.941 244 T CB 0.317 69.343 68.868 0.264 0.000 1.141 244 T HN 0.017 nan 8.240 nan 0.000 0.500 245 N N 0.592 119.336 118.700 0.073 0.000 2.782 245 N HA -0.124 4.613 4.740 -0.004 0.000 0.251 245 N C -0.306 175.207 175.510 0.005 0.000 1.101 245 N CA 0.953 54.024 53.050 0.035 0.000 0.764 245 N CB -1.714 36.787 38.487 0.024 0.000 1.122 245 N HN 0.672 nan 8.380 nan 0.000 0.561 246 V N -0.375 119.542 119.914 0.005 0.000 2.555 246 V HA 0.583 4.700 4.120 -0.004 0.000 0.302 246 V C 0.547 176.569 176.094 -0.120 0.000 1.038 246 V CA -0.472 61.751 62.300 -0.129 0.000 0.887 246 V CB 1.977 33.594 31.823 -0.343 0.000 0.991 246 V HN 0.204 nan 8.190 nan 0.000 0.434 247 S N 4.147 119.755 115.700 -0.154 0.000 2.563 247 S HA 0.381 4.848 4.470 -0.004 0.000 0.284 247 S C -0.031 174.524 174.600 -0.076 0.000 1.331 247 S CA -0.169 57.965 58.200 -0.111 0.000 1.047 247 S CB 1.093 64.200 63.200 -0.154 0.000 0.859 247 S HN 0.772 nan 8.310 nan 0.000 0.514 251 D N -0.008 120.491 120.400 0.165 0.000 3.054 251 D HA 0.063 4.701 4.640 -0.004 0.000 0.209 251 D C 1.377 177.837 176.300 0.268 0.000 1.527 251 D CA 0.855 54.986 54.000 0.218 0.000 1.427 251 D CB 0.218 41.168 40.800 0.251 0.000 1.059 251 D HN 0.475 nan 8.370 nan 0.000 0.243 252 E N 0.767 121.066 120.200 0.165 0.000 2.333 252 E HA -0.059 4.288 4.350 -0.004 0.000 0.198 252 E C 1.804 178.617 176.600 0.356 0.000 1.007 252 E CA 0.565 57.070 56.400 0.175 0.000 0.845 252 E CB -0.319 29.199 29.700 -0.303 0.000 0.766 252 E HN 0.069 nan 8.360 nan 0.000 0.507 253 S N 0.221 116.054 115.700 0.221 0.000 2.481 253 S HA 0.027 4.495 4.470 -0.004 0.000 0.231 253 S C 0.702 175.448 174.600 0.242 0.000 0.996 253 S CA 0.281 58.587 58.200 0.177 0.000 0.942 253 S CB 0.310 63.578 63.200 0.115 0.000 0.768 253 S HN 0.034 nan 8.310 nan 0.000 0.520 254 V N 1.332 121.458 119.914 0.354 0.000 2.380 254 V HA 0.278 4.396 4.120 -0.004 0.000 0.286 254 V C -0.638 175.786 176.094 0.549 0.000 1.015 254 V CA -0.626 61.894 62.300 0.368 0.000 0.834 254 V CB 1.085 33.061 31.823 0.254 0.000 1.009 254 V HN 0.464 nan 8.190 nan 0.000 0.428 255 W N 1.851 123.248 121.300 0.162 0.000 3.178 255 W HA 0.211 4.868 4.660 -0.004 0.000 0.241 255 W C 1.433 178.094 176.519 0.236 0.000 1.122 255 W CA 0.671 58.115 57.345 0.166 0.000 1.595 255 W CB -0.240 29.252 29.460 0.052 0.000 0.918 255 W HN 0.549 nan 8.180 nan 0.000 0.700 256 T N -2.585 112.168 114.554 0.332 0.000 2.944 256 T HA 0.372 4.720 4.350 -0.004 0.000 0.284 256 T C -1.929 172.810 174.700 0.064 0.000 1.010 256 T CA -1.968 60.224 62.100 0.153 0.000 1.025 256 T CB 2.459 71.379 68.868 0.086 0.000 1.079 256 T HN -0.368 nan 8.240 nan 0.000 0.516 257 P HA -0.009 nan 4.420 nan 0.000 0.215 257 P C 1.677 178.982 177.300 0.008 0.000 1.153 257 P CA 1.477 64.570 63.100 -0.011 0.000 0.853 257 P CB -0.262 31.431 31.700 -0.011 0.000 0.788 258 A N 0.037 122.866 122.820 0.014 0.000 1.902 258 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 258 A C 2.082 179.678 177.584 0.019 0.000 1.181 258 A CA 1.749 53.793 52.037 0.012 0.000 0.623 258 A CB -1.202 17.801 19.000 0.005 0.000 0.818 258 A HN 0.212 nan 8.150 nan 0.000 0.443 259 E N -0.324 119.897 120.200 0.034 0.000 2.152 259 E HA -0.022 4.326 4.350 -0.004 0.000 0.192 259 E C 2.237 178.873 176.600 0.059 0.000 0.983 259 E CA 0.727 57.157 56.400 0.050 0.000 0.818 259 E CB -0.248 29.502 29.700 0.082 0.000 0.758 259 E HN 0.632 nan 8.360 nan 0.000 0.467 260 A N 1.445 124.296 122.820 0.051 0.000 1.930 260 A HA -0.129 4.188 4.320 -0.004 0.000 0.217 260 A C 2.146 179.748 177.584 0.029 0.000 1.175 260 A CA 0.742 52.804 52.037 0.041 0.000 0.627 260 A CB -0.527 18.477 19.000 0.007 0.000 0.815 260 A HN 0.214 nan 8.150 nan 0.000 0.443 261 L N -0.649 120.587 121.223 0.020 0.000 2.017 261 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 261 L C 2.977 179.858 176.870 0.018 0.000 1.073 261 L CA 1.518 56.367 54.840 0.016 0.000 0.745 261 L CB -0.544 41.522 42.059 0.011 0.000 0.894 261 L HN 0.449 nan 8.230 nan 0.000 0.432 262 A N -0.763 122.069 122.820 0.020 0.000 1.908 262 A HA -0.200 4.117 4.320 -0.004 0.000 0.218 262 A C 2.206 179.805 177.584 0.025 0.000 1.181 262 A CA 1.978 54.027 52.037 0.019 0.000 0.627 262 A CB -0.896 18.115 19.000 0.018 0.000 0.818 262 A HN 0.326 nan 8.150 nan 0.000 0.445 263 V N -0.628 119.306 119.914 0.034 0.000 2.407 263 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 263 V C 2.570 178.681 176.094 0.029 0.000 1.055 263 V CA 1.896 64.219 62.300 0.038 0.000 1.049 263 V CB -0.551 31.303 31.823 0.052 0.000 0.662 263 V HN 0.387 nan 8.190 nan 0.000 0.455 264 V N -0.276 119.653 119.914 0.025 0.000 2.295 264 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 264 V C 2.422 178.526 176.094 0.016 0.000 1.049 264 V CA 2.073 64.384 62.300 0.019 0.000 1.024 264 V CB -0.607 31.225 31.823 0.016 0.000 0.648 264 V HN 0.539 nan 8.190 nan 0.000 0.447 265 K N 0.120 120.529 120.400 0.015 0.000 2.147 265 K HA -0.060 4.258 4.320 -0.004 0.000 0.205 265 K C 1.941 178.550 176.600 0.014 0.000 1.049 265 K CA 1.412 57.706 56.287 0.013 0.000 0.936 265 K CB -0.264 32.243 32.500 0.011 0.000 0.722 265 K HN 0.480 nan 8.250 nan 0.000 0.446 266 A N 0.684 123.514 122.820 0.017 0.000 2.275 266 A HA -0.028 4.289 4.320 -0.004 0.000 0.212 266 A C 0.154 177.751 177.584 0.020 0.000 1.201 266 A CA 0.015 52.063 52.037 0.019 0.000 0.843 266 A CB -0.060 18.953 19.000 0.021 0.000 0.873 266 A HN 0.334 nan 8.150 nan 0.000 0.492 267 Q N -1.986 117.825 119.800 0.019 0.000 2.434 267 Q HA -0.291 4.047 4.340 -0.004 0.000 0.299 267 Q C 1.030 177.044 176.000 0.024 0.000 1.286 267 Q CA 0.277 56.091 55.803 0.019 0.000 0.872 267 Q CB -1.940 26.808 28.738 0.015 0.000 1.193 267 Q HN 0.815 nan 8.270 nan 0.000 0.466 268 A N -0.588 122.249 122.820 0.030 0.000 2.123 268 A HA 0.488 4.805 4.320 -0.004 0.000 0.214 268 A C 0.817 178.427 177.584 0.043 0.000 1.152 268 A CA 1.105 53.165 52.037 0.039 0.000 0.728 268 A CB 0.528 19.553 19.000 0.042 0.000 0.814 268 A HN 0.738 nan 8.150 nan 0.000 0.464 269 A N -1.099 121.742 122.820 0.034 0.000 2.566 269 A HA 0.537 4.855 4.320 -0.004 0.000 0.297 269 A C -0.620 176.968 177.584 0.006 0.000 1.059 269 A CA -0.327 51.727 52.037 0.029 0.000 0.691 269 A CB 0.533 19.560 19.000 0.045 0.000 1.282 269 A HN -0.045 nan 8.150 nan 0.000 0.401 270 D N -0.064 120.324 120.400 -0.020 0.000 2.249 270 D HA 0.173 4.811 4.640 -0.004 0.000 0.205 270 D C 0.437 176.693 176.300 -0.072 0.000 0.962 270 D CA 1.562 55.529 54.000 -0.054 0.000 0.860 270 D CB 0.396 41.139 40.800 -0.094 0.000 0.955 270 D HN 0.303 nan 8.370 nan 0.000 0.505 271 V N 1.093 120.969 119.914 -0.062 0.000 2.789 271 V HA 0.403 4.521 4.120 -0.004 0.000 0.311 271 V C -0.190 175.929 176.094 0.043 0.000 1.073 271 V CA -0.857 61.416 62.300 -0.045 0.000 0.921 271 V CB 2.869 34.603 31.823 -0.149 0.000 1.009 271 V HN -0.149 nan 8.190 nan 0.000 0.426 272 I N 2.626 123.251 120.570 0.091 0.000 2.404 272 I HA 0.622 4.789 4.170 -0.004 0.000 0.293 272 I C 0.526 176.757 176.117 0.189 0.000 0.992 272 I CA -0.709 60.669 61.300 0.131 0.000 1.149 272 I CB 1.948 40.019 38.000 0.118 0.000 1.315 272 I HN 0.737 nan 8.210 nan 0.000 0.446 273 A N 7.300 130.238 122.820 0.196 0.000 2.671 273 A HA 0.313 4.630 4.320 -0.004 0.000 0.306 273 A C -0.401 177.287 177.584 0.174 0.000 1.473 273 A CA -0.304 51.861 52.037 0.213 0.000 1.155 273 A CB -0.249 18.865 19.000 0.190 0.000 1.123 273 A HN 0.522 nan 8.150 nan 0.000 0.545 274 L N 3.050 124.388 121.223 0.190 0.000 2.325 274 L HA 0.368 4.706 4.340 -0.004 0.000 0.284 274 L C -0.226 176.641 176.870 -0.003 0.000 1.089 274 L CA 0.332 55.314 54.840 0.236 0.000 0.836 274 L CB -0.179 41.993 42.059 0.188 0.000 1.184 274 L HN 0.511 nan 8.230 nan 0.000 0.444 275 K N 3.528 123.781 120.400 -0.246 0.000 2.450 275 K HA 0.269 4.586 4.320 -0.004 0.000 0.257 275 K C 1.109 177.428 176.600 -0.468 0.000 0.953 275 K CA 0.131 56.177 56.287 -0.402 0.000 0.844 275 K CB 1.476 33.673 32.500 -0.505 0.000 1.103 275 K HN 0.713 nan 8.250 nan 0.000 0.429 276 T N -1.792 112.546 114.554 -0.360 0.000 2.849 276 T HA -0.218 4.130 4.350 -0.004 0.000 0.270 276 T C 1.806 176.318 174.700 -0.313 0.000 1.066 276 T CA 2.070 63.960 62.100 -0.351 0.000 1.130 276 T CB -0.445 68.231 68.868 -0.320 0.000 0.864 276 T HN 0.640 nan 8.240 nan 0.000 0.481 277 T N 0.176 114.521 114.554 -0.348 0.000 2.852 277 T HA 0.104 4.452 4.350 -0.004 0.000 0.256 277 T C 1.922 176.220 174.700 -0.670 0.000 1.038 277 T CA 0.956 62.860 62.100 -0.326 0.000 1.141 277 T CB -0.338 68.418 68.868 -0.186 0.000 0.869 277 T HN 0.453 nan 8.240 nan 0.000 0.439 278 K N 0.488 120.293 120.400 -0.992 0.000 2.103 278 K HA -0.194 4.123 4.320 -0.004 0.000 0.207 278 K C 2.084 178.109 176.600 -0.959 0.000 1.048 278 K CA 1.416 56.751 56.287 -1.587 0.000 0.930 278 K CB -0.231 31.447 32.500 -1.371 0.000 0.716 278 K HN 0.481 nan 8.250 nan 0.000 0.444 279 H N -1.078 117.728 119.070 -0.440 0.000 2.551 279 H HA 0.110 4.663 4.556 -0.004 0.000 0.266 279 H C 1.033 176.259 175.328 -0.170 0.000 0.977 279 H CA 1.001 56.913 56.048 -0.226 0.000 1.163 279 H CB 0.560 30.201 29.762 -0.202 0.000 1.381 279 H HN 0.538 nan 8.280 nan 0.000 0.581 280 G N -0.002 108.711 108.800 -0.145 0.000 2.165 280 G HA2 0.006 3.963 3.960 -0.004 0.000 0.226 280 G HA3 0.006 3.963 3.960 -0.004 0.000 0.226 280 G C 0.545 175.425 174.900 -0.033 0.000 1.035 280 G CA 0.314 45.373 45.100 -0.068 0.000 0.744 280 G HN 0.914 nan 8.290 nan 0.000 0.501 281 G N -2.090 106.666 108.800 -0.072 0.000 2.440 281 G HA2 0.191 4.148 3.960 -0.004 0.000 0.684 281 G HA3 0.191 4.148 3.960 -0.004 0.000 0.684 281 G C 0.637 175.477 174.900 -0.099 0.000 1.309 281 G CA -0.129 44.943 45.100 -0.046 0.000 0.931 281 G HN 1.027 nan 8.290 nan 0.000 0.612 282 L N 0.284 121.440 121.223 -0.111 0.000 2.141 282 L HA 0.027 4.365 4.340 -0.004 0.000 0.209 282 L C 2.992 179.853 176.870 -0.015 0.000 1.094 282 L CA 1.106 55.853 54.840 -0.155 0.000 0.763 282 L CB -0.460 41.393 42.059 -0.342 0.000 0.908 282 L HN 0.536 nan 8.230 nan 0.000 0.437 283 L N -0.722 120.543 121.223 0.069 0.000 2.056 283 L HA -0.142 4.196 4.340 -0.004 0.000 0.207 283 L C 2.701 179.606 176.870 0.059 0.000 1.078 283 L CA 0.986 55.895 54.840 0.115 0.000 0.749 283 L CB -0.543 41.611 42.059 0.158 0.000 0.901 283 L HN 0.271 nan 8.230 nan 0.000 0.433 284 E N 0.006 120.217 120.200 0.017 0.000 2.107 284 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 284 E C 2.383 178.930 176.600 -0.089 0.000 0.982 284 E CA 0.989 57.380 56.400 -0.015 0.000 0.809 284 E CB -0.089 29.613 29.700 0.004 0.000 0.756 284 E HN 0.336 nan 8.360 nan 0.000 0.459 285 S N 1.085 116.692 115.700 -0.155 0.000 2.383 285 S HA -0.109 4.358 4.470 -0.004 0.000 0.229 285 S C 1.780 176.360 174.600 -0.034 0.000 1.030 285 S CA 0.902 58.897 58.200 -0.342 0.000 1.002 285 S CB 0.005 62.632 63.200 -0.955 0.000 0.829 285 S HN 0.129 nan 8.310 nan 0.000 0.467 286 K N 1.479 121.997 120.400 0.197 0.000 2.147 286 K HA -0.008 4.310 4.320 -0.004 0.000 0.205 286 K C 1.914 178.582 176.600 0.113 0.000 1.049 286 K CA 1.072 57.526 56.287 0.278 0.000 0.936 286 K CB -0.229 32.390 32.500 0.199 0.000 0.722 286 K HN 0.390 nan 8.250 nan 0.000 0.446 287 K N 0.418 120.840 120.400 0.038 0.000 2.062 287 K HA -0.004 4.314 4.320 -0.004 0.000 0.205 287 K C 2.132 178.711 176.600 -0.034 0.000 1.051 287 K CA 0.755 57.043 56.287 0.001 0.000 0.941 287 K CB -0.077 32.416 32.500 -0.012 0.000 0.719 287 K HN -0.006 nan 8.250 nan 0.000 0.440 288 I N 1.553 122.053 120.570 -0.116 0.000 2.163 288 I HA -0.266 3.902 4.170 -0.004 0.000 0.243 288 I C 2.545 178.634 176.117 -0.045 0.000 1.085 288 I CA 1.502 62.697 61.300 -0.174 0.000 1.347 288 I CB -1.377 36.329 38.000 -0.491 0.000 1.044 288 I HN 0.123 nan 8.210 nan 0.000 0.408 289 A N 0.903 123.745 122.820 0.036 0.000 1.908 289 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 289 A C 2.590 180.201 177.584 0.044 0.000 1.181 289 A CA 2.138 54.226 52.037 0.086 0.000 0.627 289 A CB -0.777 18.326 19.000 0.170 0.000 0.818 289 A HN 0.447 nan 8.150 nan 0.000 0.445 290 A N -0.063 122.777 122.820 0.034 0.000 1.877 290 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 290 A C 2.139 179.731 177.584 0.013 0.000 1.186 290 A CA 1.561 53.609 52.037 0.020 0.000 0.620 290 A CB -0.606 18.405 19.000 0.018 0.000 0.822 290 A HN 0.497 nan 8.150 nan 0.000 0.443 291 I N -0.310 120.264 120.570 0.007 0.000 2.179 291 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 291 I C 3.008 179.131 176.117 0.010 0.000 1.088 291 I CA 1.020 62.323 61.300 0.005 0.000 1.357 291 I CB -0.405 37.594 38.000 -0.001 0.000 1.051 291 I HN 0.363 nan 8.210 nan 0.000 0.409 292 A N 0.514 123.342 122.820 0.013 0.000 1.865 292 A HA -0.304 4.014 4.320 -0.004 0.000 0.217 292 A C 2.319 179.915 177.584 0.020 0.000 1.191 292 A CA 2.172 54.222 52.037 0.021 0.000 0.623 292 A CB -0.836 18.185 19.000 0.034 0.000 0.826 292 A HN 0.518 nan 8.150 nan 0.000 0.444 293 E N -0.133 120.080 120.200 0.021 0.000 2.070 293 E HA -0.198 4.150 4.350 -0.004 0.000 0.197 293 E C 2.110 178.716 176.600 0.011 0.000 1.004 293 E CA 1.401 57.810 56.400 0.016 0.000 0.805 293 E CB -0.326 29.382 29.700 0.014 0.000 0.744 293 E HN 0.523 nan 8.360 nan 0.000 0.451 294 A N 0.464 123.290 122.820 0.010 0.000 1.940 294 A HA -0.092 4.225 4.320 -0.004 0.000 0.219 294 A C 2.294 179.882 177.584 0.007 0.000 1.176 294 A CA 1.658 53.699 52.037 0.007 0.000 0.631 294 A CB -0.825 18.179 19.000 0.007 0.000 0.814 294 A HN 0.440 nan 8.150 nan 0.000 0.446 295 G N -2.322 106.483 108.800 0.009 0.000 2.985 295 G HA2 0.373 4.331 3.960 -0.004 0.000 0.209 295 G HA3 0.373 4.331 3.960 -0.004 0.000 0.209 295 G C 1.128 176.032 174.900 0.006 0.000 1.165 295 G CA 0.508 45.613 45.100 0.008 0.000 0.776 295 G HN 1.625 nan 8.290 nan 0.000 0.541 296 G N -0.338 108.466 108.800 0.006 0.000 2.143 296 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.249 296 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.249 296 G C 0.340 175.240 174.900 0.000 0.000 0.981 296 G CA 0.220 45.322 45.100 0.003 0.000 0.665 296 G HN 0.470 nan 8.290 nan 0.000 0.528 297 L N 0.774 122.000 121.223 0.006 0.000 2.305 297 L HA 0.658 4.996 4.340 -0.004 0.000 0.281 297 L C 1.116 177.994 176.870 0.013 0.000 1.085 297 L CA -0.274 54.568 54.840 0.004 0.000 0.813 297 L CB 1.260 43.328 42.059 0.015 0.000 1.157 297 L HN 0.301 nan 8.230 nan 0.000 0.436 298 A N 2.837 125.655 122.820 -0.003 0.000 2.386 298 A HA 0.401 4.718 4.320 -0.004 0.000 0.248 298 A C -0.344 177.289 177.584 0.082 0.000 1.082 298 A CA -0.243 51.810 52.037 0.028 0.000 0.789 298 A CB 0.440 19.425 19.000 -0.025 0.000 1.025 298 A HN 0.803 nan 8.150 nan 0.000 0.490 299 C N 0.759 120.143 119.300 0.140 0.000 2.417 299 C HA 0.629 5.086 4.460 -0.004 0.000 0.324 299 C C -0.050 175.107 174.990 0.279 0.000 1.240 299 C CA -0.262 58.868 59.018 0.186 0.000 1.632 299 C CB 0.579 28.415 27.740 0.161 0.000 2.241 299 C HN 0.999 nan 8.230 nan 0.000 0.499 300 H N 0.438 119.618 119.070 0.184 0.000 2.457 300 H HA 0.520 5.074 4.556 -0.004 0.000 0.335 300 H C 0.515 175.911 175.328 0.113 0.000 1.115 300 H CA 0.122 56.280 56.048 0.183 0.000 1.219 300 H CB 1.180 31.082 29.762 0.233 0.000 1.471 300 H HN 0.807 nan 8.280 nan 0.000 0.491 301 G N 4.082 112.706 108.800 -0.294 0.000 2.821 301 G HA2 0.443 4.401 3.960 -0.004 0.000 0.289 301 G HA3 0.443 4.401 3.960 -0.004 0.000 0.289 301 G C 0.043 174.703 174.900 -0.399 0.000 0.771 301 G CA 0.129 45.091 45.100 -0.230 0.000 1.908 301 G HN 0.821 nan 8.290 nan 0.000 0.539 302 A N 2.166 124.853 122.820 -0.222 0.000 2.296 302 A HA 0.815 5.132 4.320 -0.004 0.000 0.264 302 A C 0.590 178.042 177.584 -0.220 0.000 1.097 302 A CA -0.160 51.790 52.037 -0.146 0.000 0.811 302 A CB 1.124 20.142 19.000 0.030 0.000 1.072 302 A HN 0.644 nan 8.150 nan 0.000 0.495 303 T N -1.103 113.309 114.554 -0.237 0.000 2.900 303 T HA 0.473 4.820 4.350 -0.004 0.000 0.295 303 T C 0.243 174.754 174.700 -0.315 0.000 1.044 303 T CA -0.207 61.701 62.100 -0.320 0.000 0.995 303 T CB 1.373 69.956 68.868 -0.475 0.000 1.072 303 T HN 0.414 nan 8.240 nan 0.000 0.473 304 S N 2.901 118.398 115.700 -0.338 0.000 2.582 304 S HA 0.260 4.728 4.470 -0.004 0.000 0.234 304 S C -0.104 174.310 174.600 -0.310 0.000 0.961 304 S CA -0.322 57.642 58.200 -0.393 0.000 0.953 304 S CB -0.485 62.493 63.200 -0.370 0.000 0.800 304 S HN 0.711 nan 8.310 nan 0.000 0.471 305 L N 1.588 122.638 121.223 -0.289 0.000 3.512 305 L HA -0.146 4.192 4.340 -0.004 0.000 0.446 305 L C -0.067 176.686 176.870 -0.196 0.000 1.290 305 L CA 0.356 55.049 54.840 -0.245 0.000 0.871 305 L CB -2.144 39.843 42.059 -0.121 0.000 1.767 305 L HN 0.251 nan 8.230 nan 0.000 0.855 306 E N -0.451 119.622 120.200 -0.212 0.000 2.392 306 E HA 0.528 4.876 4.350 -0.004 0.000 0.259 306 E C 1.167 177.713 176.600 -0.090 0.000 1.108 306 E CA 0.580 56.898 56.400 -0.136 0.000 0.916 306 E CB 0.379 29.994 29.700 -0.141 0.000 0.989 306 E HN 0.398 nan 8.360 nan 0.000 0.432 307 G N 1.305 110.105 108.800 0.000 0.000 2.489 307 G HA2 0.083 4.041 3.960 -0.004 0.000 0.271 307 G HA3 0.083 4.041 3.960 -0.004 0.000 0.271 307 G C -1.460 173.427 174.900 -0.022 0.000 1.427 307 G CA -0.607 44.523 45.100 0.051 0.000 1.057 307 G HN 0.452 nan 8.290 nan 0.000 0.532 308 P HA -0.054 nan 4.420 nan 0.000 0.218 308 P C 1.825 179.176 177.300 0.085 0.000 1.149 308 P CA 0.791 63.939 63.100 0.079 0.000 0.817 308 P CB 0.221 31.887 31.700 -0.056 0.000 0.785 309 I N 0.183 120.739 120.570 -0.022 0.000 2.286 309 I HA -0.086 4.081 4.170 -0.004 0.000 0.245 309 I C 2.640 178.793 176.117 0.060 0.000 1.104 309 I CA 1.826 63.158 61.300 0.053 0.000 1.397 309 I CB -1.884 36.181 38.000 0.107 0.000 1.072 309 I HN 0.017 nan 8.210 nan 0.000 0.417 310 G N 0.134 108.953 108.800 0.031 0.000 2.394 310 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.215 310 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.215 310 G C 1.638 176.498 174.900 -0.068 0.000 1.165 310 G CA 1.112 46.202 45.100 -0.016 0.000 0.784 310 G HN 0.295 nan 8.290 nan 0.000 0.535 311 T N 1.676 116.166 114.554 -0.107 0.000 2.788 311 T HA -0.000 4.347 4.350 -0.004 0.000 0.268 311 T C 2.744 177.345 174.700 -0.165 0.000 1.044 311 T CA 1.426 63.400 62.100 -0.210 0.000 1.139 311 T CB -0.253 68.396 68.868 -0.365 0.000 0.867 311 T HN 0.362 nan 8.240 nan 0.000 0.454 312 A N 1.207 124.019 122.820 -0.014 0.000 1.929 312 A HA 0.293 4.610 4.320 -0.004 0.000 0.216 312 A C 2.622 180.229 177.584 0.038 0.000 1.176 312 A CA 1.526 53.619 52.037 0.092 0.000 0.628 312 A CB -0.923 18.205 19.000 0.213 0.000 0.816 312 A HN 0.491 nan 8.150 nan 0.000 0.444 313 A N -0.467 122.364 122.820 0.018 0.000 1.902 313 A HA -0.059 4.259 4.320 -0.004 0.000 0.217 313 A C 2.413 180.000 177.584 0.004 0.000 1.181 313 A CA 2.027 54.070 52.037 0.010 0.000 0.623 313 A CB -0.767 18.231 19.000 -0.004 0.000 0.818 313 A HN 0.434 nan 8.150 nan 0.000 0.443 314 S N -0.269 115.410 115.700 -0.035 0.000 2.406 314 S HA -0.002 4.465 4.470 -0.004 0.000 0.228 314 S C 1.763 176.380 174.600 0.028 0.000 1.020 314 S CA 1.099 59.285 58.200 -0.023 0.000 0.965 314 S CB -0.358 62.776 63.200 -0.111 0.000 0.798 314 S HN 0.496 nan 8.310 nan 0.000 0.488 315 L N 1.304 122.512 121.223 -0.024 0.000 2.093 315 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 315 L C 2.707 179.579 176.870 0.002 0.000 1.085 315 L CA 0.910 55.733 54.840 -0.029 0.000 0.755 315 L CB -0.408 41.617 42.059 -0.055 0.000 0.904 315 L HN 0.273 nan 8.230 nan 0.000 0.435 316 Q N -0.837 118.977 119.800 0.024 0.000 2.167 316 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 316 Q C 2.115 178.124 176.000 0.014 0.000 0.970 316 Q CA 1.504 57.315 55.803 0.012 0.000 0.855 316 Q CB -0.301 28.448 28.738 0.019 0.000 0.911 316 Q HN 0.458 nan 8.270 nan 0.000 0.438 317 F N 1.372 121.274 119.950 -0.079 0.000 2.113 317 F HA -0.154 4.370 4.527 -0.004 0.000 0.297 317 F C 2.219 177.980 175.800 -0.065 0.000 1.103 317 F CA 1.456 59.408 58.000 -0.080 0.000 1.248 317 F CB -0.135 38.815 39.000 -0.084 0.000 0.999 317 F HN 0.043 nan 8.300 nan 0.000 0.475 318 A N 0.279 123.092 122.820 -0.011 0.000 2.019 318 A HA -0.057 4.261 4.320 -0.004 0.000 0.219 318 A C 2.277 179.777 177.584 -0.141 0.000 1.164 318 A CA 1.461 53.443 52.037 -0.091 0.000 0.644 318 A CB -1.438 17.555 19.000 -0.012 0.000 0.805 318 A HN 0.506 nan 8.150 nan 0.000 0.449 319 A N 0.028 122.779 122.820 -0.115 0.000 2.015 319 A HA 0.004 4.321 4.320 -0.004 0.000 0.219 319 A C 2.217 179.719 177.584 -0.136 0.000 1.163 319 A CA 1.962 53.938 52.037 -0.101 0.000 0.646 319 A CB -0.507 18.451 19.000 -0.070 0.000 0.806 319 A HN 1.007 nan 8.150 nan 0.000 0.448 320 S N -2.178 113.396 115.700 -0.209 0.000 2.539 320 S HA 0.177 4.644 4.470 -0.004 0.000 0.221 320 S C 0.198 174.615 174.600 -0.305 0.000 0.987 320 S CA 0.180 58.246 58.200 -0.224 0.000 0.929 320 S CB -0.008 63.066 63.200 -0.210 0.000 0.832 320 S HN 0.186 nan 8.310 nan 0.000 0.492 321 T N 2.844 117.160 114.554 -0.396 0.000 2.893 321 T HA 0.378 4.726 4.350 -0.004 0.000 0.324 321 T C 0.625 175.200 174.700 -0.208 0.000 1.082 321 T CA -0.733 61.124 62.100 -0.404 0.000 0.983 321 T CB 1.567 69.955 68.868 -0.800 0.000 1.005 321 T HN -0.049 nan 8.240 nan 0.000 0.475 322 K N 3.066 123.386 120.400 -0.134 0.000 2.063 322 K HA -0.078 4.240 4.320 -0.004 0.000 0.208 322 K C 2.216 178.792 176.600 -0.040 0.000 1.048 322 K CA 1.463 57.708 56.287 -0.071 0.000 0.928 322 K CB -0.584 31.884 32.500 -0.052 0.000 0.713 322 K HN 0.677 nan 8.250 nan 0.000 0.442 323 A N 0.993 123.789 122.820 -0.039 0.000 2.186 323 A HA -0.100 4.218 4.320 -0.004 0.000 0.219 323 A C 0.948 178.559 177.584 0.045 0.000 1.159 323 A CA 0.555 52.597 52.037 0.008 0.000 0.680 323 A CB -0.356 18.655 19.000 0.019 0.000 0.787 323 A HN 0.187 nan 8.150 nan 0.000 0.467 324 I N 1.818 122.403 120.570 0.024 0.000 2.293 324 I HA 0.039 4.206 4.170 -0.004 0.000 0.299 324 I C 0.994 177.152 176.117 0.068 0.000 1.153 324 I CA 0.592 61.934 61.300 0.070 0.000 1.302 324 I CB -0.191 37.830 38.000 0.034 0.000 1.460 324 I HN 0.351 nan 8.210 nan 0.000 0.552 325 S N 4.458 120.228 115.700 0.116 0.000 2.559 325 S HA 0.069 4.536 4.470 -0.004 0.000 0.226 325 S C 0.503 175.239 174.600 0.227 0.000 1.000 325 S CA -0.146 58.130 58.200 0.127 0.000 0.948 325 S CB 0.006 63.265 63.200 0.099 0.000 0.870 325 S HN 0.521 nan 8.310 nan 0.000 0.497 326 Y N 2.786 123.145 120.300 0.099 0.000 2.578 326 Y HA 0.494 5.042 4.550 -0.004 0.000 0.317 326 Y C 0.869 176.914 175.900 0.242 0.000 0.940 326 Y CA -0.351 57.832 58.100 0.138 0.000 1.174 326 Y CB -0.004 38.535 38.460 0.131 0.000 1.198 326 Y HN 0.455 nan 8.280 nan 0.000 0.597 327 G N 1.250 110.081 108.800 0.051 0.000 2.641 327 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.254 327 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.254 327 G C -0.127 174.707 174.900 -0.111 0.000 1.315 327 G CA 0.091 45.175 45.100 -0.027 0.000 0.907 327 G HN 1.074 nan 8.290 nan 0.000 0.572 328 T N -3.548 110.882 114.554 -0.206 0.000 2.787 328 T HA 0.726 5.074 4.350 -0.004 0.000 0.297 328 T C -0.054 174.492 174.700 -0.257 0.000 1.221 328 T CA 0.424 62.226 62.100 -0.496 0.000 1.006 328 T CB 1.969 70.684 68.868 -0.256 0.000 1.328 328 T HN 1.680 nan 8.240 nan 0.000 0.509 329 E N 0.720 120.764 120.200 -0.260 0.000 3.306 329 E HA 0.320 4.667 4.350 -0.004 0.000 0.197 329 E C -0.360 176.055 176.600 -0.309 0.000 0.980 329 E CA -0.568 55.830 56.400 -0.004 0.000 1.259 329 E CB -0.071 29.726 29.700 0.161 0.000 1.112 329 E HN 0.506 nan 8.360 nan 0.000 0.458 330 L N 2.397 123.485 121.223 -0.224 0.000 2.391 330 L HA 0.238 4.576 4.340 -0.004 0.000 0.249 330 L C -0.115 176.668 176.870 -0.144 0.000 1.308 330 L CA -0.380 54.285 54.840 -0.292 0.000 1.209 330 L CB -0.724 41.204 42.059 -0.218 0.000 1.401 330 L HN 0.420 nan 8.230 nan 0.000 0.416 331 F N -2.224 117.673 119.950 -0.088 0.000 2.661 331 F HA 0.430 4.954 4.527 -0.004 0.000 0.306 331 F C 1.695 177.399 175.800 -0.160 0.000 1.094 331 F CA -0.659 57.257 58.000 -0.139 0.000 1.254 331 F CB -0.883 38.064 39.000 -0.089 0.000 1.040 331 F HN 0.157 nan 8.300 nan 0.000 0.562 332 G N 2.546 111.111 108.800 -0.392 0.000 2.732 332 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.222 332 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.222 332 G C -0.518 174.352 174.900 -0.048 0.000 1.203 332 G CA 1.671 46.622 45.100 -0.247 0.000 0.780 332 G HN 0.306 nan 8.290 nan 0.000 0.621 333 P HA -0.131 nan 4.420 nan 0.000 0.216 333 P C 1.841 179.193 177.300 0.086 0.000 1.154 333 P CA 1.599 64.742 63.100 0.072 0.000 0.865 333 P CB -0.153 31.666 31.700 0.198 0.000 0.789 334 Q N -1.668 118.157 119.800 0.042 0.000 2.439 334 Q HA -0.120 4.217 4.340 -0.004 0.000 0.211 334 Q C 1.585 177.637 176.000 0.087 0.000 0.978 334 Q CA 0.642 56.431 55.803 -0.022 0.000 0.897 334 Q CB -0.429 28.146 28.738 -0.271 0.000 0.956 334 Q HN 0.238 nan 8.270 nan 0.000 0.483 335 L N -0.390 120.898 121.223 0.109 0.000 2.354 335 L HA 0.097 4.434 4.340 -0.004 0.000 0.212 335 L C 0.393 177.285 176.870 0.036 0.000 1.091 335 L CA 0.625 55.510 54.840 0.075 0.000 0.828 335 L CB 0.348 42.403 42.059 -0.006 0.000 0.973 335 L HN 0.085 nan 8.230 nan 0.000 0.461 336 L N 0.374 121.616 121.223 0.031 0.000 2.361 336 L HA 0.057 4.394 4.340 -0.004 0.000 0.278 336 L C 1.505 178.396 176.870 0.035 0.000 1.113 336 L CA -0.002 54.848 54.840 0.017 0.000 0.849 336 L CB 0.540 42.609 42.059 0.016 0.000 1.155 336 L HN 0.074 nan 8.230 nan 0.000 0.452 337 K N 1.290 121.710 120.400 0.033 0.000 2.281 337 K HA -0.144 4.173 4.320 -0.004 0.000 0.203 337 K C 0.195 176.839 176.600 0.074 0.000 1.046 337 K CA 1.227 57.549 56.287 0.059 0.000 0.938 337 K CB 0.227 32.769 32.500 0.069 0.000 0.737 337 K HN 0.685 nan 8.250 nan 0.000 0.458 338 D N -2.253 118.182 120.400 0.058 0.000 2.596 338 D HA 0.252 4.890 4.640 -0.004 0.000 0.262 338 D C -1.393 174.953 176.300 0.077 0.000 1.210 338 D CA -0.576 53.484 54.000 0.100 0.000 0.873 338 D CB 2.108 43.039 40.800 0.219 0.000 1.408 338 D HN -0.049 nan 8.370 nan 0.000 0.441 339 T N -0.847 113.785 114.554 0.131 0.000 2.831 339 T HA 0.578 4.926 4.350 -0.004 0.000 0.287 339 T C -1.196 173.650 174.700 0.243 0.000 1.070 339 T CA -0.469 61.697 62.100 0.110 0.000 1.010 339 T CB 0.631 69.502 68.868 0.005 0.000 1.264 339 T HN 0.422 nan 8.240 nan 0.000 0.532 340 Y N 1.065 121.404 120.300 0.065 0.000 2.734 340 Y HA 0.677 5.224 4.550 -0.004 0.000 0.251 340 Y C -0.151 175.747 175.900 -0.004 0.000 1.049 340 Y CA -0.813 57.330 58.100 0.071 0.000 1.103 340 Y CB -0.472 38.052 38.460 0.106 0.000 1.201 340 Y HN 0.342 nan 8.280 nan 0.000 0.618 341 I N 0.087 120.543 120.570 -0.190 0.000 3.621 341 I HA 0.348 4.516 4.170 -0.004 0.000 0.325 341 I C 0.905 176.929 176.117 -0.156 0.000 1.554 341 I CA -0.507 60.662 61.300 -0.218 0.000 1.053 341 I CB 0.100 37.899 38.000 -0.335 0.000 1.302 341 I HN 0.185 nan 8.210 nan 0.000 0.518 342 V N -0.590 119.270 119.914 -0.090 0.000 0.625 342 V HA -0.488 3.629 4.120 -0.004 0.000 0.092 342 V C 1.075 177.104 176.094 -0.109 0.000 1.557 342 V CA 2.325 64.579 62.300 -0.078 0.000 3.302 342 V CB -1.731 30.052 31.823 -0.067 0.000 0.571 342 V HN 0.566 nan 8.190 nan 0.000 0.581 343 Q N 1.166 120.868 119.800 -0.163 0.000 2.500 343 Q HA 0.564 4.902 4.340 -0.004 0.000 0.215 343 Q C 0.071 175.912 176.000 -0.265 0.000 1.062 343 Q CA 0.468 56.151 55.803 -0.201 0.000 0.996 343 Q CB 0.415 29.007 28.738 -0.243 0.000 1.239 343 Q HN 0.767 nan 8.270 nan 0.000 0.578 344 E N -0.428 119.619 120.200 -0.255 0.000 2.320 344 E HA 0.469 4.817 4.350 -0.004 0.000 0.264 344 E C -1.112 175.291 176.600 -0.329 0.000 0.923 344 E CA -0.703 55.567 56.400 -0.216 0.000 0.796 344 E CB 1.103 30.773 29.700 -0.050 0.000 1.262 344 E HN 0.264 nan 8.360 nan 0.000 0.428 345 F N 1.242 121.178 119.950 -0.023 0.000 2.408 345 F HA 0.191 4.716 4.527 -0.004 0.000 0.344 345 F C 0.467 176.173 175.800 -0.157 0.000 1.112 345 F CA -0.546 57.365 58.000 -0.147 0.000 1.096 345 F CB 1.197 40.069 39.000 -0.214 0.000 1.129 345 F HN 0.289 nan 8.300 nan 0.000 0.486 346 E N 3.771 123.949 120.200 -0.036 0.000 1.865 346 E HA 0.074 4.422 4.350 -0.004 0.000 0.269 346 E C -1.380 175.174 176.600 -0.076 0.000 1.177 346 E CA -0.158 56.231 56.400 -0.018 0.000 0.932 346 E CB 0.099 29.788 29.700 -0.018 0.000 1.066 346 E HN 0.435 nan 8.360 nan 0.000 0.405 347 Y N 3.542 123.918 120.300 0.127 0.000 2.454 347 Y HA 0.196 4.743 4.550 -0.004 0.000 0.345 347 Y C 0.298 176.308 175.900 0.183 0.000 0.970 347 Y CA -0.556 57.611 58.100 0.112 0.000 1.204 347 Y CB 0.686 39.159 38.460 0.021 0.000 1.122 347 Y HN 0.268 nan 8.280 nan 0.000 0.514 348 K N 1.435 121.988 120.400 0.254 0.000 2.557 348 K HA 0.395 4.713 4.320 -0.004 0.000 0.261 348 K C -1.390 175.288 176.600 0.129 0.000 0.932 348 K CA -0.950 55.452 56.287 0.191 0.000 0.829 348 K CB 1.839 34.411 32.500 0.121 0.000 1.358 348 K HN 0.409 nan 8.250 nan 0.000 0.430 349 D N 1.712 122.177 120.400 0.109 0.000 2.716 349 D HA -0.150 4.488 4.640 -0.004 0.000 0.239 349 D C 0.725 177.070 176.300 0.076 0.000 1.125 349 D CA 1.778 55.822 54.000 0.073 0.000 0.681 349 D CB -1.458 39.372 40.800 0.050 0.000 1.070 349 D HN 1.249 nan 8.370 nan 0.000 0.432 350 G N -0.121 108.739 108.800 0.100 0.000 2.203 350 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.263 350 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.263 350 G C 0.207 175.154 174.900 0.080 0.000 1.012 350 G CA 1.196 46.340 45.100 0.073 0.000 0.749 350 G HN 0.567 nan 8.290 nan 0.000 0.512 351 Q N -2.098 117.771 119.800 0.114 0.000 2.553 351 Q HA 0.738 5.076 4.340 -0.004 0.000 0.293 351 Q C -1.228 174.832 176.000 0.100 0.000 1.038 351 Q CA -0.896 54.960 55.803 0.088 0.000 0.777 351 Q CB 3.051 31.813 28.738 0.040 0.000 1.487 351 Q HN 0.507 nan 8.270 nan 0.000 0.426 352 V N 0.283 120.192 119.914 -0.008 0.000 2.686 352 V HA 0.785 4.902 4.120 -0.004 0.000 0.306 352 V C -1.260 174.749 176.094 -0.141 0.000 1.065 352 V CA -0.376 61.799 62.300 -0.208 0.000 0.894 352 V CB 1.634 33.157 31.823 -0.499 0.000 1.004 352 V HN 0.904 nan 8.190 nan 0.000 0.424 353 A N 6.224 128.970 122.820 -0.123 0.000 2.351 353 A HA 0.680 4.997 4.320 -0.004 0.000 0.257 353 A C -0.321 177.235 177.584 -0.047 0.000 1.087 353 A CA -0.273 51.726 52.037 -0.063 0.000 0.798 353 A CB 0.209 19.184 19.000 -0.042 0.000 1.033 353 A HN 0.784 nan 8.150 nan 0.000 0.488 354 I N 2.440 122.991 120.570 -0.031 0.000 2.416 354 I HA 0.233 4.401 4.170 -0.004 0.000 0.288 354 I C -1.948 174.174 176.117 0.008 0.000 1.051 354 I CA -1.754 59.539 61.300 -0.012 0.000 1.375 354 I CB 0.776 38.762 38.000 -0.023 0.000 1.407 354 I HN 0.362 nan 8.210 nan 0.000 0.516 355 P HA 0.006 nan 4.420 nan 0.000 0.257 355 P C -0.752 176.545 177.300 -0.005 0.000 1.189 355 P CA -0.018 63.097 63.100 0.024 0.000 0.780 355 P CB 0.179 31.924 31.700 0.076 0.000 0.772 356 Q N 2.353 122.140 119.800 -0.023 0.000 2.306 356 Q HA 0.599 4.937 4.340 -0.004 0.000 0.241 356 Q C 0.897 176.882 176.000 -0.025 0.000 0.948 356 Q CA 0.320 56.109 55.803 -0.023 0.000 0.886 356 Q CB 1.356 30.078 28.738 -0.026 0.000 1.227 356 Q HN 0.719 nan 8.270 nan 0.000 0.457 357 G N 1.867 110.655 108.800 -0.019 0.000 2.440 357 G HA2 -0.069 3.888 3.960 -0.004 0.000 0.684 357 G HA3 -0.069 3.888 3.960 -0.004 0.000 0.684 357 G C -2.936 171.959 174.900 -0.008 0.000 1.309 357 G CA -0.983 44.108 45.100 -0.016 0.000 0.931 357 G HN 0.451 nan 8.290 nan 0.000 0.612 358 P HA 0.447 nan 4.420 nan 0.000 0.271 358 P C 1.305 178.618 177.300 0.021 0.000 1.244 358 P CA 1.588 64.691 63.100 0.006 0.000 0.793 358 P CB 0.435 32.141 31.700 0.010 0.000 0.984 359 G N 0.548 109.366 108.800 0.031 0.000 2.581 359 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.291 359 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.291 359 G C 0.628 175.560 174.900 0.054 0.000 1.277 359 G CA 0.079 45.212 45.100 0.056 0.000 0.959 359 G HN 0.469 nan 8.290 nan 0.000 0.554 360 L N 2.345 123.612 121.223 0.073 0.000 2.633 360 L HA 0.203 4.541 4.340 -0.004 0.000 0.235 360 L C 2.693 179.591 176.870 0.047 0.000 1.163 360 L CA 2.326 57.206 54.840 0.068 0.000 0.859 360 L CB -1.695 40.417 42.059 0.090 0.000 0.973 360 L HN 2.285 nan 8.230 nan 0.000 0.451 361 G N -0.520 108.296 108.800 0.027 0.000 2.147 361 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.244 361 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.244 361 G C 0.103 174.980 174.900 -0.038 0.000 1.005 361 G CA 0.375 45.474 45.100 -0.002 0.000 0.713 361 G HN 0.262 nan 8.290 nan 0.000 0.515 362 V N 0.318 120.213 119.914 -0.032 0.000 2.752 362 V HA 0.513 4.631 4.120 -0.004 0.000 0.302 362 V C -1.538 174.526 176.094 -0.051 0.000 1.133 362 V CA -1.015 61.227 62.300 -0.098 0.000 0.919 362 V CB 1.984 33.718 31.823 -0.147 0.000 1.026 362 V HN 0.221 nan 8.190 nan 0.000 0.429 363 D N 4.173 124.534 120.400 -0.065 0.000 2.177 363 D HA 0.450 5.088 4.640 -0.004 0.000 0.247 363 D C 0.112 176.370 176.300 -0.069 0.000 1.063 363 D CA 0.008 53.992 54.000 -0.027 0.000 0.867 363 D CB 2.137 42.931 40.800 -0.010 0.000 1.168 363 D HN 0.576 nan 8.370 nan 0.000 0.445 364 V N -0.256 119.604 119.914 -0.089 0.000 2.775 364 V HA 0.323 4.441 4.120 -0.004 0.000 0.299 364 V C 0.356 176.421 176.094 -0.049 0.000 1.062 364 V CA -0.417 61.791 62.300 -0.154 0.000 1.063 364 V CB 1.556 33.097 31.823 -0.470 0.000 0.994 364 V HN 0.422 nan 8.190 nan 0.000 0.483 368 K N 1.586 122.049 120.400 0.105 0.000 2.057 368 K HA 0.028 4.346 4.320 -0.004 0.000 0.206 368 K C 2.181 178.936 176.600 0.258 0.000 1.050 368 K CA 0.805 57.209 56.287 0.196 0.000 0.935 368 K CB -0.240 32.423 32.500 0.273 0.000 0.715 368 K HN 0.064 nan 8.250 nan 0.000 0.439 369 V N 2.234 122.253 119.914 0.175 0.000 2.255 369 V HA -0.298 3.819 4.120 -0.004 0.000 0.247 369 V C 1.870 178.008 176.094 0.073 0.000 1.051 369 V CA 2.052 64.399 62.300 0.078 0.000 1.018 369 V CB -0.797 31.049 31.823 0.039 0.000 0.641 369 V HN 0.408 nan 8.190 nan 0.000 0.445 370 N N -0.357 118.388 118.700 0.075 0.000 2.069 370 N HA -0.228 4.509 4.740 -0.004 0.000 0.191 370 N C 1.811 177.335 175.510 0.024 0.000 1.031 370 N CA 1.551 54.631 53.050 0.050 0.000 0.852 370 N CB -0.340 38.181 38.487 0.057 0.000 1.018 370 N HN 0.464 nan 8.380 nan 0.000 0.423 371 F N 0.360 120.223 119.950 -0.146 0.000 2.250 371 F HA -0.179 4.345 4.527 -0.004 0.000 0.301 371 F C 0.920 176.467 175.800 -0.422 0.000 1.077 371 F CA 1.293 59.103 58.000 -0.317 0.000 1.348 371 F CB 0.003 38.715 39.000 -0.480 0.000 1.040 371 F HN 0.101 nan 8.300 nan 0.000 0.509 372 Y N -0.648 119.651 120.300 -0.002 0.000 2.467 372 Y HA 0.229 4.776 4.550 -0.004 0.000 0.250 372 Y C 1.084 176.919 175.900 -0.107 0.000 1.155 372 Y CA -0.365 57.678 58.100 -0.094 0.000 1.249 372 Y CB -0.813 37.634 38.460 -0.021 0.000 1.146 372 Y HN -0.300 nan 8.280 nan 0.000 0.524 373 T N 1.940 116.502 114.554 0.013 0.000 2.926 373 T HA 0.113 4.461 4.350 -0.004 0.000 0.307 373 T C 0.573 175.260 174.700 -0.021 0.000 1.059 373 T CA -0.281 61.817 62.100 -0.004 0.000 1.122 373 T CB 0.963 69.828 68.868 -0.005 0.000 0.972 373 T HN 0.207 nan 8.240 nan 0.000 0.545 374 R N 0.000 120.493 120.500 -0.011 0.000 2.786 374 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 374 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 374 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 374 R HN 0.000 nan 8.270 nan 0.000 0.535