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 3ndd_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKITPNLAEF AFSLYRQLAH QSNSTNIFFS PVSIATAFAM LSLGTKADTH DATA SEQUENCE DEILEGLNFN LTEIPEAQIH EGFQELLRTL NQPDSQLQLT TGNGLFLSEG DATA SEQUENCE LKLVDKFLED VKKLYHSEAF TVNFGDTEEA KKQINDYVEK GTQGKIVDLV DATA SEQUENCE KELDRDTVFA LVNYIFFKGK WERPFEVKDT EEEDFHVDQV TTVKVPMMKR DATA SEQUENCE LGMFNIQHAK KLSSWVLLMK YLGNATAIFF LPDEGKLQHL ENELTHDIIT DATA SEQUENCE KFLENEDRRS ASLHLPKLSI TGTYDLKSVL GQLGITKVFS NGADLSGVTE DATA SEQUENCE EAPLKLSKAV HKAVLTIDEK GTEAAPDDDD EAIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.493 175.510 -0.028 0.000 1.280 24 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 24 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 25 K N 1.841 122.224 120.400 -0.027 0.000 2.432 25 K HA 0.052 4.398 4.320 0.044 0.000 0.196 25 K C 1.746 178.343 176.600 -0.005 0.000 1.038 25 K CA 1.063 57.344 56.287 -0.009 0.000 0.986 25 K CB -1.001 31.498 32.500 -0.000 0.000 0.782 25 K HN 0.680 nan 8.250 nan 0.000 0.485 26 I N -2.062 118.487 120.570 -0.036 0.000 3.578 26 I HA 0.118 4.314 4.170 0.044 0.000 0.295 26 I C 1.739 177.799 176.117 -0.096 0.000 1.280 26 I CA 0.540 61.848 61.300 0.013 0.000 1.347 26 I CB -0.645 37.329 38.000 -0.044 0.000 1.051 26 I HN 0.013 nan 8.210 nan 0.000 0.460 27 T N 2.821 117.311 114.554 -0.107 0.000 2.635 27 T HA -0.076 4.301 4.350 0.044 0.000 0.267 27 T C -0.319 174.216 174.700 -0.275 0.000 1.040 27 T CA 2.266 64.280 62.100 -0.143 0.000 1.156 27 T CB -1.188 67.640 68.868 -0.066 0.000 0.863 27 T HN 0.375 nan 8.240 nan 0.000 0.430 28 P HA 0.001 nan 4.420 nan 0.000 0.220 28 P C 0.838 177.914 177.300 -0.372 0.000 1.148 28 P CA 0.938 63.738 63.100 -0.500 0.000 0.803 28 P CB -0.202 31.391 31.700 -0.179 0.000 0.782 29 N N -0.328 118.189 118.700 -0.306 0.000 2.058 29 N HA -0.120 4.646 4.740 0.044 0.000 0.191 29 N C 1.641 176.932 175.510 -0.366 0.000 1.037 29 N CA 1.045 53.834 53.050 -0.435 0.000 0.848 29 N CB -1.121 36.855 38.487 -0.851 0.000 1.021 29 N HN 0.088 nan 8.380 nan 0.000 0.422 30 L N 0.236 121.285 121.223 -0.291 0.000 2.079 30 L HA -0.157 4.209 4.340 0.044 0.000 0.210 30 L C 2.363 179.145 176.870 -0.147 0.000 1.081 30 L CA 1.147 55.920 54.840 -0.111 0.000 0.752 30 L CB -0.573 41.436 42.059 -0.083 0.000 0.896 30 L HN 0.277 nan 8.230 nan 0.000 0.433 31 A N -0.704 121.940 122.820 -0.295 0.000 1.929 31 A HA -0.124 4.222 4.320 0.044 0.000 0.216 31 A C 2.211 179.557 177.584 -0.396 0.000 1.176 31 A CA 1.013 52.814 52.037 -0.393 0.000 0.628 31 A CB -0.208 18.546 19.000 -0.410 0.000 0.816 31 A HN 0.293 nan 8.150 nan 0.000 0.444 32 E N -0.912 119.177 120.200 -0.186 0.000 2.152 32 E HA -0.117 4.259 4.350 0.044 0.000 0.192 32 E C 1.660 178.249 176.600 -0.019 0.000 0.983 32 E CA 0.746 57.136 56.400 -0.016 0.000 0.818 32 E CB -0.374 29.345 29.700 0.032 0.000 0.758 32 E HN 0.671 nan 8.360 nan 0.000 0.467 33 F N 1.910 121.749 119.950 -0.186 0.000 2.134 33 F HA -0.131 4.421 4.527 0.042 0.000 0.299 33 F C 2.182 177.927 175.800 -0.091 0.000 1.097 33 F CA 1.263 59.184 58.000 -0.132 0.000 1.264 33 F CB -0.432 38.482 39.000 -0.143 0.000 1.001 33 F HN -0.041 nan 8.300 nan 0.000 0.479 34 A N 0.262 122.864 122.820 -0.364 0.000 1.883 34 A HA -0.196 4.150 4.320 0.044 0.000 0.217 34 A C 2.077 179.513 177.584 -0.247 0.000 1.186 34 A CA 2.005 53.798 52.037 -0.407 0.000 0.624 34 A CB -1.495 17.154 19.000 -0.585 0.000 0.822 34 A HN 0.404 nan 8.150 nan 0.000 0.444 35 F N 0.643 120.557 119.950 -0.061 0.000 2.206 35 F HA -0.049 4.504 4.527 0.043 0.000 0.298 35 F C 2.788 178.565 175.800 -0.039 0.000 1.090 35 F CA 0.949 58.930 58.000 -0.031 0.000 1.323 35 F CB -0.960 38.007 39.000 -0.054 0.000 1.028 35 F HN 0.125 nan 8.300 nan 0.000 0.492 36 S N 0.498 116.227 115.700 0.047 0.000 2.356 36 S HA -0.174 4.322 4.470 0.044 0.000 0.223 36 S C 2.051 176.565 174.600 -0.143 0.000 1.032 36 S CA 1.230 59.415 58.200 -0.025 0.000 1.005 36 S CB -0.705 62.488 63.200 -0.012 0.000 0.867 36 S HN 0.261 nan 8.310 nan 0.000 0.449 37 L N 0.756 121.768 121.223 -0.351 0.000 2.027 37 L HA -0.024 4.342 4.340 0.044 0.000 0.206 37 L C 2.002 178.596 176.870 -0.459 0.000 1.074 37 L CA 1.724 56.250 54.840 -0.524 0.000 0.745 37 L CB -1.135 40.385 42.059 -0.898 0.000 0.898 37 L HN 0.351 nan 8.230 nan 0.000 0.433 38 Y N 0.617 120.741 120.300 -0.294 0.000 2.102 38 Y HA -0.341 4.235 4.550 0.043 0.000 0.280 38 Y C 2.704 178.482 175.900 -0.204 0.000 1.178 38 Y CA 2.293 60.301 58.100 -0.152 0.000 1.146 38 Y CB -0.171 38.379 38.460 0.151 0.000 0.968 38 Y HN 0.171 nan 8.280 nan 0.000 0.504 39 R N -0.482 119.983 120.500 -0.058 0.000 2.120 39 R HA -0.173 4.193 4.340 0.044 0.000 0.234 39 R C 2.214 178.306 176.300 -0.347 0.000 1.123 39 R CA 1.398 57.367 56.100 -0.217 0.000 0.975 39 R CB -0.226 30.020 30.300 -0.091 0.000 0.866 39 R HN 0.434 nan 8.270 nan 0.000 0.446 40 Q N 0.581 120.239 119.800 -0.237 0.000 2.083 40 Q HA -0.054 4.312 4.340 0.044 0.000 0.198 40 Q C 2.278 178.124 176.000 -0.256 0.000 0.969 40 Q CA 1.149 56.852 55.803 -0.167 0.000 0.838 40 Q CB -0.123 28.514 28.738 -0.168 0.000 0.900 40 Q HN 0.387 nan 8.270 nan 0.000 0.436 41 L N 0.141 121.101 121.223 -0.437 0.000 2.093 41 L HA -0.133 4.234 4.340 0.044 0.000 0.208 41 L C 2.388 179.029 176.870 -0.382 0.000 1.085 41 L CA 1.055 55.614 54.840 -0.468 0.000 0.755 41 L CB -0.578 41.042 42.059 -0.731 0.000 0.904 41 L HN 0.111 nan 8.230 nan 0.000 0.435 42 A N -1.030 121.473 122.820 -0.528 0.000 1.930 42 A HA -0.208 4.138 4.320 0.044 0.000 0.217 42 A C 2.087 179.543 177.584 -0.214 0.000 1.175 42 A CA 1.232 53.019 52.037 -0.418 0.000 0.627 42 A CB -0.626 18.053 19.000 -0.535 0.000 0.815 42 A HN 0.385 nan 8.150 nan 0.000 0.443 43 H N -0.619 118.358 119.070 -0.155 0.000 2.357 43 H HA -0.136 4.446 4.556 0.043 0.000 0.301 43 H C 2.166 177.445 175.328 -0.082 0.000 1.082 43 H CA 1.783 57.775 56.048 -0.094 0.000 1.342 43 H CB -0.476 29.234 29.762 -0.087 0.000 1.389 43 H HN 0.757 nan 8.280 nan 0.000 0.511 44 Q N 0.407 120.219 119.800 0.020 0.000 2.096 44 Q HA -0.099 4.267 4.340 0.044 0.000 0.204 44 Q C 0.116 176.117 176.000 0.001 0.000 0.982 44 Q CA 1.303 57.100 55.803 -0.010 0.000 0.850 44 Q CB 0.227 28.933 28.738 -0.052 0.000 0.901 44 Q HN 0.137 nan 8.270 nan 0.000 0.422 45 S N -1.723 113.971 115.700 -0.009 0.000 2.737 45 S HA 0.429 4.925 4.470 0.044 0.000 0.269 45 S C -0.426 174.176 174.600 0.005 0.000 1.150 45 S CA 0.093 58.301 58.200 0.014 0.000 1.077 45 S CB 0.822 64.045 63.200 0.038 0.000 1.075 45 S HN 0.440 nan 8.310 nan 0.000 0.476 46 N N 2.058 120.770 118.700 0.020 0.000 2.280 46 N HA 0.381 5.148 4.740 0.044 0.000 0.192 46 N C 0.935 176.471 175.510 0.044 0.000 1.109 46 N CA 0.495 53.557 53.050 0.020 0.000 0.855 46 N CB 0.189 38.699 38.487 0.038 0.000 0.974 46 N HN 0.908 nan 8.380 nan 0.000 0.482 47 S N 0.005 115.736 115.700 0.052 0.000 2.902 47 S HA 0.438 4.934 4.470 0.044 0.000 0.250 47 S C 0.481 175.128 174.600 0.078 0.000 1.046 47 S CA 0.251 58.492 58.200 0.069 0.000 1.069 47 S CB -0.328 62.909 63.200 0.062 0.000 0.967 47 S HN 0.573 nan 8.310 nan 0.000 0.530 48 T N -1.071 113.532 114.554 0.082 0.000 2.906 48 T HA 0.622 4.998 4.350 0.044 0.000 0.295 48 T C -0.657 174.118 174.700 0.125 0.000 1.075 48 T CA -0.987 61.169 62.100 0.093 0.000 1.005 48 T CB 0.769 69.688 68.868 0.086 0.000 1.136 48 T HN 0.058 nan 8.240 nan 0.000 0.498 49 N N 0.801 119.579 118.700 0.131 0.000 2.395 49 N HA 0.253 5.019 4.740 0.044 0.000 0.246 49 N C -0.566 175.096 175.510 0.252 0.000 1.246 49 N CA 0.120 53.276 53.050 0.178 0.000 0.879 49 N CB 0.143 38.718 38.487 0.146 0.000 1.098 49 N HN 0.593 nan 8.380 nan 0.000 0.444 50 I N 1.529 122.294 120.570 0.325 0.000 2.498 50 I HA 0.421 4.617 4.170 0.044 0.000 0.290 50 I C -1.026 175.448 176.117 0.594 0.000 1.032 50 I CA -0.742 60.810 61.300 0.421 0.000 1.073 50 I CB 1.410 39.568 38.000 0.264 0.000 1.251 50 I HN 0.277 nan 8.210 nan 0.000 0.426 51 F N 8.647 128.896 119.950 0.499 0.000 2.623 51 F HA 0.625 5.180 4.527 0.046 0.000 0.323 51 F C -1.632 174.525 175.800 0.596 0.000 1.158 51 F CA -0.938 57.308 58.000 0.410 0.000 1.030 51 F CB 1.426 40.583 39.000 0.262 0.000 1.280 51 F HN 0.326 nan 8.300 nan 0.000 0.474 52 F N 2.085 121.739 119.950 -0.494 0.000 2.711 52 F HA 0.733 5.284 4.527 0.041 0.000 0.313 52 F C -1.471 174.130 175.800 -0.331 0.000 1.141 52 F CA -1.434 56.461 58.000 -0.174 0.000 0.941 52 F CB 1.268 40.153 39.000 -0.192 0.000 1.349 52 F HN 0.320 nan 8.300 nan 0.000 0.464 53 S N 1.825 117.554 115.700 0.049 0.000 2.520 53 S HA 0.518 5.014 4.470 0.044 0.000 0.324 53 S C -2.192 172.404 174.600 -0.008 0.000 1.069 53 S CA -1.525 56.604 58.200 -0.118 0.000 1.121 53 S CB 0.966 64.239 63.200 0.122 0.000 0.971 53 S HN 0.490 nan 8.310 nan 0.000 0.463 54 P HA -0.083 nan 4.420 nan 0.000 0.217 54 P C 1.491 178.952 177.300 0.269 0.000 1.150 54 P CA 0.670 63.837 63.100 0.111 0.000 0.832 54 P CB 0.151 31.800 31.700 -0.084 0.000 0.787 55 V N -0.457 119.545 119.914 0.147 0.000 2.358 55 V HA -0.200 3.946 4.120 0.044 0.000 0.246 55 V C 2.616 178.878 176.094 0.280 0.000 1.047 55 V CA 2.354 64.784 62.300 0.215 0.000 1.035 55 V CB -1.340 30.561 31.823 0.130 0.000 0.658 55 V HN 0.219 nan 8.190 nan 0.000 0.452 56 S N -0.357 115.499 115.700 0.259 0.000 2.368 56 S HA -0.134 4.362 4.470 0.044 0.000 0.225 56 S C 1.897 176.700 174.600 0.339 0.000 1.030 56 S CA 1.656 60.034 58.200 0.296 0.000 0.999 56 S CB -0.317 63.085 63.200 0.336 0.000 0.844 56 S HN 0.524 nan 8.310 nan 0.000 0.459 57 I N 1.503 122.299 120.570 0.376 0.000 2.252 57 I HA -0.100 4.097 4.170 0.044 0.000 0.245 57 I C 2.793 179.139 176.117 0.381 0.000 1.102 57 I CA 1.049 62.600 61.300 0.419 0.000 1.385 57 I CB -0.501 37.715 38.000 0.360 0.000 1.064 57 I HN 0.364 nan 8.210 nan 0.000 0.414 58 A N 0.437 123.451 122.820 0.322 0.000 1.933 58 A HA -0.180 4.166 4.320 0.044 0.000 0.218 58 A C 2.384 180.006 177.584 0.063 0.000 1.175 58 A CA 2.322 54.453 52.037 0.156 0.000 0.628 58 A CB -1.026 18.147 19.000 0.289 0.000 0.814 58 A HN 0.377 nan 8.150 nan 0.000 0.444 59 T N 0.375 115.031 114.554 0.170 0.000 2.708 59 T HA -0.027 4.349 4.350 0.044 0.000 0.266 59 T C 2.265 176.852 174.700 -0.188 0.000 1.037 59 T CA 1.634 63.709 62.100 -0.041 0.000 1.146 59 T CB -0.504 68.495 68.868 0.218 0.000 0.865 59 T HN 0.597 nan 8.240 nan 0.000 0.435 60 A N 0.752 123.560 122.820 -0.019 0.000 1.883 60 A HA -0.031 4.316 4.320 0.044 0.000 0.217 60 A C 2.013 179.402 177.584 -0.324 0.000 1.186 60 A CA 1.458 53.420 52.037 -0.125 0.000 0.624 60 A CB -1.000 18.020 19.000 0.033 0.000 0.822 60 A HN 0.482 nan 8.150 nan 0.000 0.444 61 F N -0.269 119.585 119.950 -0.161 0.000 2.293 61 F HA 0.067 4.618 4.527 0.040 0.000 0.297 61 F C 2.718 178.350 175.800 -0.281 0.000 1.089 61 F CA 0.825 58.722 58.000 -0.173 0.000 1.377 61 F CB -0.187 38.741 39.000 -0.119 0.000 1.051 61 F HN 0.256 nan 8.300 nan 0.000 0.511 62 A N -0.116 122.528 122.820 -0.294 0.000 1.930 62 A HA -0.221 4.125 4.320 0.044 0.000 0.217 62 A C 2.223 179.473 177.584 -0.557 0.000 1.175 62 A CA 1.647 53.436 52.037 -0.414 0.000 0.627 62 A CB -0.766 17.715 19.000 -0.865 0.000 0.815 62 A HN 0.437 nan 8.150 nan 0.000 0.443 63 M N -0.895 118.070 119.600 -1.058 0.000 2.086 63 M HA -0.128 4.378 4.480 0.044 0.000 0.261 63 M C 2.036 178.008 176.300 -0.547 0.000 1.067 63 M CA 2.027 56.518 55.300 -1.349 0.000 1.116 63 M CB -0.212 31.630 32.600 -1.263 0.000 1.348 63 M HN 0.367 nan 8.290 nan 0.000 0.407 64 L N 0.669 121.652 121.223 -0.400 0.000 2.079 64 L HA -0.170 4.196 4.340 0.044 0.000 0.210 64 L C 2.558 179.365 176.870 -0.105 0.000 1.081 64 L CA 2.364 57.073 54.840 -0.218 0.000 0.752 64 L CB -0.821 41.034 42.059 -0.340 0.000 0.896 64 L HN 0.599 nan 8.230 nan 0.000 0.433 65 S N -1.234 114.404 115.700 -0.102 0.000 2.442 65 S HA -0.173 4.323 4.470 0.044 0.000 0.236 65 S C 1.975 176.656 174.600 0.134 0.000 1.007 65 S CA 1.219 59.429 58.200 0.016 0.000 0.965 65 S CB -0.981 62.186 63.200 -0.054 0.000 0.773 65 S HN 0.548 nan 8.310 nan 0.000 0.504 66 L N 0.948 122.192 121.223 0.035 0.000 2.265 66 L HA 0.041 4.407 4.340 0.044 0.000 0.215 66 L C 2.512 179.473 176.870 0.151 0.000 1.117 66 L CA 1.043 55.917 54.840 0.055 0.000 0.782 66 L CB -0.672 41.355 42.059 -0.054 0.000 0.914 66 L HN 0.573 nan 8.230 nan 0.000 0.441 67 G N -1.124 107.708 108.800 0.054 0.000 3.189 67 G HA2 0.071 4.057 3.960 0.044 0.000 0.225 67 G HA3 0.071 4.057 3.960 0.044 0.000 0.225 67 G C 0.555 175.345 174.900 -0.183 0.000 1.159 67 G CA 0.441 45.348 45.100 -0.321 0.000 0.763 67 G HN 0.338 nan 8.290 nan 0.000 0.549 68 T N -2.279 112.259 114.554 -0.028 0.000 2.949 68 T HA 0.756 5.133 4.350 0.044 0.000 0.287 68 T C -0.642 174.078 174.700 0.034 0.000 1.034 68 T CA -0.849 61.257 62.100 0.010 0.000 1.018 68 T CB 2.954 71.860 68.868 0.063 0.000 1.135 68 T HN -0.115 nan 8.240 nan 0.000 0.532 69 K N -0.010 120.404 120.400 0.023 0.000 2.433 69 K HA 0.783 5.129 4.320 0.044 0.000 0.252 69 K C 0.543 177.160 176.600 0.028 0.000 1.015 69 K CA -0.256 56.016 56.287 -0.025 0.000 0.860 69 K CB 1.783 34.255 32.500 -0.048 0.000 1.359 69 K HN 1.152 nan 8.250 nan 0.000 0.452 70 A N 1.306 124.120 122.820 -0.009 0.000 5.585 70 A HA -0.301 4.046 4.320 0.044 0.000 0.295 70 A C 1.057 178.693 177.584 0.087 0.000 1.985 70 A CA 1.739 53.792 52.037 0.026 0.000 0.716 70 A CB -1.869 17.139 19.000 0.013 0.000 1.237 70 A HN 0.992 nan 8.150 nan 0.000 0.371 71 D N -1.164 119.275 120.400 0.066 0.000 2.219 71 D HA -0.067 4.599 4.640 0.044 0.000 0.205 71 D C 1.646 177.993 176.300 0.077 0.000 0.970 71 D CA 2.072 56.115 54.000 0.071 0.000 0.851 71 D CB -1.288 39.542 40.800 0.049 0.000 0.943 71 D HN 0.628 nan 8.370 nan 0.000 0.488 72 T N 0.319 114.915 114.554 0.070 0.000 2.635 72 T HA -0.248 4.129 4.350 0.044 0.000 0.267 72 T C 1.714 176.464 174.700 0.084 0.000 1.040 72 T CA 1.603 63.739 62.100 0.059 0.000 1.156 72 T CB -0.633 68.256 68.868 0.036 0.000 0.863 72 T HN 0.410 nan 8.240 nan 0.000 0.430 73 H N 1.467 120.542 119.070 0.009 0.000 2.290 73 H HA -0.118 4.463 4.556 0.043 0.000 0.298 73 H C 1.728 177.077 175.328 0.036 0.000 1.087 73 H CA 1.958 58.018 56.048 0.020 0.000 1.291 73 H CB -0.255 29.518 29.762 0.018 0.000 1.369 73 H HN 0.250 nan 8.280 nan 0.000 0.492 74 D N 0.578 121.073 120.400 0.158 0.000 2.144 74 D HA -0.113 4.553 4.640 0.044 0.000 0.199 74 D C 2.203 178.510 176.300 0.011 0.000 0.984 74 D CA 0.775 54.823 54.000 0.080 0.000 0.834 74 D CB -0.335 40.550 40.800 0.142 0.000 0.955 74 D HN 0.583 nan 8.370 nan 0.000 0.465 75 E N 0.098 120.316 120.200 0.030 0.000 2.118 75 E HA -0.132 4.245 4.350 0.044 0.000 0.195 75 E C 2.258 178.863 176.600 0.009 0.000 0.992 75 E CA 0.499 56.916 56.400 0.028 0.000 0.804 75 E CB -0.006 29.721 29.700 0.044 0.000 0.741 75 E HN 0.332 nan 8.360 nan 0.000 0.458 76 I N 0.757 121.317 120.570 -0.017 0.000 2.163 76 I HA -0.278 3.918 4.170 0.044 0.000 0.240 76 I C 2.305 178.407 176.117 -0.026 0.000 1.081 76 I CA 1.020 62.315 61.300 -0.008 0.000 1.353 76 I CB -0.198 37.811 38.000 0.016 0.000 1.054 76 I HN 0.108 nan 8.210 nan 0.000 0.407 77 L N 0.223 121.398 121.223 -0.080 0.000 2.141 77 L HA -0.158 4.208 4.340 0.044 0.000 0.209 77 L C 2.394 179.352 176.870 0.146 0.000 1.094 77 L CA 1.253 56.113 54.840 0.032 0.000 0.763 77 L CB -0.592 41.396 42.059 -0.118 0.000 0.908 77 L HN 0.282 nan 8.230 nan 0.000 0.437 78 E N 0.236 120.474 120.200 0.064 0.000 2.150 78 E HA -0.136 4.240 4.350 0.044 0.000 0.193 78 E C 2.236 178.856 176.600 0.034 0.000 0.985 78 E CA 0.924 57.363 56.400 0.064 0.000 0.814 78 E CB -0.236 29.494 29.700 0.050 0.000 0.752 78 E HN 0.533 nan 8.360 nan 0.000 0.466 79 G N 1.051 109.860 108.800 0.015 0.000 2.471 79 G HA2 -0.182 3.804 3.960 0.044 0.000 0.219 79 G HA3 -0.182 3.804 3.960 0.044 0.000 0.219 79 G C 1.343 176.224 174.900 -0.033 0.000 1.125 79 G CA 0.262 45.366 45.100 0.007 0.000 0.775 79 G HN 0.121 nan 8.290 nan 0.000 0.548 80 L N -0.367 120.767 121.223 -0.149 0.000 2.629 80 L HA 0.245 4.612 4.340 0.044 0.000 0.230 80 L C 0.613 177.262 176.870 -0.369 0.000 1.151 80 L CA -0.076 54.510 54.840 -0.424 0.000 0.924 80 L CB -0.548 41.354 42.059 -0.262 0.000 1.137 80 L HN 0.263 nan 8.230 nan 0.000 0.457 81 N N -1.087 117.510 118.700 -0.172 0.000 2.776 81 N HA -0.201 4.565 4.740 0.044 0.000 0.250 81 N C -0.525 174.780 175.510 -0.342 0.000 1.112 81 N CA 0.129 53.062 53.050 -0.196 0.000 0.733 81 N CB -1.231 37.172 38.487 -0.140 0.000 1.097 81 N HN 0.176 nan 8.380 nan 0.000 0.558 82 F N 0.820 120.761 119.950 -0.015 0.000 2.404 82 F HA 0.291 4.797 4.527 -0.034 0.000 0.345 82 F C 1.071 176.868 175.800 -0.006 0.000 1.110 82 F CA -0.874 57.117 58.000 -0.015 0.000 1.130 82 F CB 0.668 39.655 39.000 -0.023 0.000 1.129 82 F HN -0.009 nan 8.300 nan 0.000 0.500 83 N N 4.117 122.923 118.700 0.176 0.000 2.420 83 N HA 0.161 4.928 4.740 0.044 0.000 0.249 83 N C 0.375 175.953 175.510 0.113 0.000 1.033 83 N CA -0.028 53.090 53.050 0.112 0.000 0.944 83 N CB 0.672 39.203 38.487 0.073 0.000 1.113 83 N HN 0.698 nan 8.380 nan 0.000 0.502 84 L N 1.922 123.203 121.223 0.096 0.000 2.478 84 L HA -0.014 4.352 4.340 0.044 0.000 0.223 84 L C 1.455 178.363 176.870 0.062 0.000 1.140 84 L CA 0.897 55.785 54.840 0.080 0.000 0.842 84 L CB -0.373 41.739 42.059 0.089 0.000 0.953 84 L HN 0.610 nan 8.230 nan 0.000 0.452 85 T N -4.816 109.772 114.554 0.057 0.000 3.122 85 T HA 0.052 4.428 4.350 0.044 0.000 0.250 85 T C 1.144 175.868 174.700 0.040 0.000 1.067 85 T CA 0.069 62.196 62.100 0.044 0.000 0.966 85 T CB 0.520 69.411 68.868 0.038 0.000 1.002 85 T HN 0.376 nan 8.240 nan 0.000 0.542 86 E N 0.418 120.646 120.200 0.048 0.000 2.378 86 E HA 0.344 4.720 4.350 0.044 0.000 0.200 86 E C 0.190 176.817 176.600 0.045 0.000 0.882 86 E CA -0.392 56.035 56.400 0.045 0.000 1.061 86 E CB 0.523 30.254 29.700 0.052 0.000 1.049 86 E HN 0.498 nan 8.360 nan 0.000 0.494 87 I N 2.827 123.430 120.570 0.056 0.000 2.321 87 I HA 0.365 4.561 4.170 0.044 0.000 0.291 87 I C -2.516 173.607 176.117 0.010 0.000 0.998 87 I CA -2.975 58.348 61.300 0.038 0.000 1.227 87 I CB 1.378 39.417 38.000 0.064 0.000 1.368 87 I HN -0.006 nan 8.210 nan 0.000 0.466 88 P HA 0.074 nan 4.420 nan 0.000 0.269 88 P C 0.276 177.557 177.300 -0.030 0.000 1.209 88 P CA -0.122 62.978 63.100 0.000 0.000 0.776 88 P CB 0.643 32.346 31.700 0.006 0.000 0.876 89 E N 1.695 121.891 120.200 -0.007 0.000 2.110 89 E HA -0.227 4.149 4.350 0.044 0.000 0.193 89 E C 1.791 178.378 176.600 -0.020 0.000 0.988 89 E CA 1.482 57.864 56.400 -0.029 0.000 0.804 89 E CB -0.226 29.535 29.700 0.102 0.000 0.745 89 E HN 0.511 nan 8.360 nan 0.000 0.458 90 A N 0.910 123.756 122.820 0.044 0.000 1.972 90 A HA -0.217 4.129 4.320 0.044 0.000 0.219 90 A C 1.979 179.574 177.584 0.018 0.000 1.169 90 A CA 1.260 53.340 52.037 0.071 0.000 0.635 90 A CB -0.326 18.704 19.000 0.051 0.000 0.810 90 A HN 0.266 nan 8.150 nan 0.000 0.446 91 Q N -0.781 119.001 119.800 -0.030 0.000 2.245 91 Q HA 0.013 4.379 4.340 0.044 0.000 0.201 91 Q C 1.965 177.897 176.000 -0.113 0.000 0.955 91 Q CA 0.890 56.663 55.803 -0.050 0.000 0.870 91 Q CB -0.188 28.528 28.738 -0.037 0.000 0.945 91 Q HN 0.754 nan 8.270 nan 0.000 0.461 92 I N 0.558 120.993 120.570 -0.224 0.000 2.113 92 I HA -0.305 3.891 4.170 0.044 0.000 0.238 92 I C 2.272 178.273 176.117 -0.193 0.000 1.070 92 I CA 1.210 62.275 61.300 -0.391 0.000 1.332 92 I CB -0.458 37.099 38.000 -0.739 0.000 1.044 92 I HN 0.268 nan 8.210 nan 0.000 0.402 93 H N 0.870 119.964 119.070 0.041 0.000 2.353 93 H HA -0.133 4.458 4.556 0.059 0.000 0.300 93 H C 2.101 177.399 175.328 -0.051 0.000 1.090 93 H CA 1.370 57.462 56.048 0.074 0.000 1.327 93 H CB -0.381 29.429 29.762 0.080 0.000 1.383 93 H HN 0.479 nan 8.280 nan 0.000 0.508 94 E N 0.102 120.327 120.200 0.041 0.000 2.153 94 E HA -0.106 4.270 4.350 0.044 0.000 0.194 94 E C 2.495 179.062 176.600 -0.054 0.000 0.988 94 E CA 0.665 57.054 56.400 -0.018 0.000 0.811 94 E CB -0.134 29.560 29.700 -0.010 0.000 0.746 94 E HN 0.486 nan 8.360 nan 0.000 0.466 95 G N 0.564 109.317 108.800 -0.078 0.000 2.402 95 G HA2 -0.232 3.754 3.960 0.044 0.000 0.216 95 G HA3 -0.232 3.754 3.960 0.044 0.000 0.216 95 G C 1.230 176.001 174.900 -0.216 0.000 1.162 95 G CA 0.339 45.350 45.100 -0.147 0.000 0.777 95 G HN 0.127 nan 8.290 nan 0.000 0.539 96 F N 0.646 120.519 119.950 -0.129 0.000 2.134 96 F HA -0.052 4.517 4.527 0.071 0.000 0.299 96 F C 2.913 178.535 175.800 -0.298 0.000 1.097 96 F CA 1.514 59.412 58.000 -0.170 0.000 1.264 96 F CB -0.215 38.682 39.000 -0.172 0.000 1.001 96 F HN 0.095 nan 8.300 nan 0.000 0.479 97 Q N 1.052 120.730 119.800 -0.202 0.000 2.061 97 Q HA -0.237 4.129 4.340 0.044 0.000 0.204 97 Q C 1.959 177.918 176.000 -0.067 0.000 0.984 97 Q CA 2.043 57.695 55.803 -0.251 0.000 0.846 97 Q CB -0.290 28.348 28.738 -0.166 0.000 0.902 97 Q HN 0.522 nan 8.270 nan 0.000 0.421 98 E N 0.153 120.327 120.200 -0.043 0.000 2.106 98 E HA -0.170 4.206 4.350 0.044 0.000 0.192 98 E C 2.102 178.702 176.600 0.001 0.000 0.984 98 E CA 0.776 57.173 56.400 -0.006 0.000 0.806 98 E CB -0.158 29.530 29.700 -0.020 0.000 0.750 98 E HN 0.177 nan 8.360 nan 0.000 0.458 99 L N 1.301 122.501 121.223 -0.038 0.000 1.990 99 L HA -0.218 4.148 4.340 0.044 0.000 0.213 99 L C 2.061 178.954 176.870 0.037 0.000 1.072 99 L CA 1.716 56.544 54.840 -0.020 0.000 0.755 99 L CB -0.475 41.539 42.059 -0.075 0.000 0.889 99 L HN 0.118 nan 8.230 nan 0.000 0.432 100 L N -0.809 120.440 121.223 0.043 0.000 2.083 100 L HA -0.214 4.152 4.340 0.044 0.000 0.209 100 L C 2.778 179.755 176.870 0.178 0.000 1.083 100 L CA 1.656 56.551 54.840 0.091 0.000 0.752 100 L CB -0.645 41.394 42.059 -0.034 0.000 0.899 100 L HN 0.351 nan 8.230 nan 0.000 0.433 101 R N -0.165 120.464 120.500 0.214 0.000 2.096 101 R HA -0.151 4.215 4.340 0.044 0.000 0.235 101 R C 2.198 178.545 176.300 0.079 0.000 1.127 101 R CA 1.942 58.132 56.100 0.150 0.000 0.968 101 R CB -0.253 30.120 30.300 0.122 0.000 0.861 101 R HN 0.204 nan 8.270 nan 0.000 0.440 102 T N 1.461 116.054 114.554 0.064 0.000 2.777 102 T HA -0.061 4.316 4.350 0.044 0.000 0.266 102 T C 1.753 176.488 174.700 0.058 0.000 1.040 102 T CA 1.335 63.464 62.100 0.049 0.000 1.141 102 T CB -0.114 68.778 68.868 0.039 0.000 0.868 102 T HN 0.173 nan 8.240 nan 0.000 0.444 103 L N 1.244 122.509 121.223 0.071 0.000 2.081 103 L HA -0.126 4.240 4.340 0.044 0.000 0.212 103 L C 2.093 179.010 176.870 0.080 0.000 1.080 103 L CA 1.093 55.982 54.840 0.082 0.000 0.754 103 L CB -0.532 41.584 42.059 0.094 0.000 0.893 103 L HN 0.263 nan 8.230 nan 0.000 0.433 104 N N -0.011 118.737 118.700 0.080 0.000 2.383 104 N HA -0.009 4.758 4.740 0.044 0.000 0.192 104 N C 0.092 175.631 175.510 0.047 0.000 1.141 104 N CA 0.449 53.541 53.050 0.071 0.000 0.851 104 N CB 0.430 38.961 38.487 0.073 0.000 0.976 104 N HN 0.501 nan 8.380 nan 0.000 0.465 105 Q N 0.955 120.780 119.800 0.041 0.000 2.831 105 Q HA 0.266 4.632 4.340 0.044 0.000 0.366 105 Q C -2.351 173.665 176.000 0.026 0.000 0.899 105 Q CA -1.399 54.420 55.803 0.027 0.000 0.987 105 Q CB 1.527 30.278 28.738 0.022 0.000 1.382 105 Q HN 0.164 nan 8.270 nan 0.000 0.403 106 P HA -0.012 nan 4.420 nan 0.000 0.275 106 P C -0.147 177.159 177.300 0.010 0.000 1.266 106 P CA -0.350 62.759 63.100 0.015 0.000 0.793 106 P CB 0.878 32.574 31.700 -0.008 0.000 1.074 107 D N -0.280 120.127 120.400 0.012 0.000 2.449 107 D HA -0.092 4.574 4.640 0.044 0.000 0.236 107 D C 1.275 177.574 176.300 -0.002 0.000 1.149 107 D CA 0.334 54.341 54.000 0.010 0.000 0.878 107 D CB 0.841 41.652 40.800 0.019 0.000 1.198 107 D HN 0.240 nan 8.370 nan 0.000 0.446 108 S N 2.147 117.848 115.700 0.001 0.000 2.440 108 S HA -0.220 4.276 4.470 0.044 0.000 0.240 108 S C 1.552 176.145 174.600 -0.012 0.000 1.014 108 S CA 1.502 59.699 58.200 -0.004 0.000 0.980 108 S CB -0.006 63.195 63.200 0.001 0.000 0.775 108 S HN 0.534 nan 8.310 nan 0.000 0.499 109 Q N -0.560 119.234 119.800 -0.011 0.000 2.425 109 Q HA 0.249 4.615 4.340 0.044 0.000 0.204 109 Q C -0.387 175.582 176.000 -0.053 0.000 0.933 109 Q CA 0.048 55.842 55.803 -0.016 0.000 0.939 109 Q CB 0.266 29.008 28.738 0.007 0.000 1.044 109 Q HN 0.424 nan 8.270 nan 0.000 0.513 110 L N 0.471 121.647 121.223 -0.080 0.000 2.341 110 L HA 0.303 4.669 4.340 0.044 0.000 0.278 110 L C -1.029 175.735 176.870 -0.177 0.000 1.005 110 L CA -0.504 54.226 54.840 -0.183 0.000 0.818 110 L CB 1.943 43.895 42.059 -0.178 0.000 1.259 110 L HN -0.162 nan 8.230 nan 0.000 0.418 111 Q N 3.949 123.600 119.800 -0.248 0.000 2.296 111 Q HA 0.610 4.976 4.340 0.044 0.000 0.257 111 Q C -1.756 174.137 176.000 -0.179 0.000 0.942 111 Q CA -0.481 55.254 55.803 -0.113 0.000 0.939 111 Q CB 1.101 29.840 28.738 0.002 0.000 1.198 111 Q HN 0.670 nan 8.270 nan 0.000 0.429 112 L N 3.913 125.122 121.223 -0.023 0.000 2.562 112 L HA 0.568 4.935 4.340 0.044 0.000 0.266 112 L C -1.361 175.588 176.870 0.131 0.000 0.949 112 L CA 0.078 54.941 54.840 0.039 0.000 0.879 112 L CB 2.277 44.340 42.059 0.006 0.000 1.278 112 L HN 0.753 nan 8.230 nan 0.000 0.404 113 T N 0.253 114.939 114.554 0.220 0.000 2.883 113 T HA 0.879 5.255 4.350 0.044 0.000 0.296 113 T C -0.625 174.191 174.700 0.195 0.000 1.117 113 T CA -0.552 61.677 62.100 0.215 0.000 1.006 113 T CB 2.071 71.108 68.868 0.282 0.000 1.191 113 T HN 0.744 nan 8.240 nan 0.000 0.508 114 T N -0.813 113.786 114.554 0.075 0.000 2.889 114 T HA 0.790 5.167 4.350 0.044 0.000 0.315 114 T C -0.720 173.772 174.700 -0.346 0.000 1.291 114 T CA 0.124 62.115 62.100 -0.182 0.000 1.028 114 T CB 1.313 70.155 68.868 -0.044 0.000 1.235 114 T HN 1.514 nan 8.240 nan 0.000 0.491 115 G N 2.071 110.335 108.800 -0.894 0.000 2.623 115 G HA2 0.572 4.558 3.960 0.044 0.000 0.290 115 G HA3 0.572 4.558 3.960 0.044 0.000 0.290 115 G C -2.028 172.768 174.900 -0.173 0.000 1.437 115 G CA -0.577 44.281 45.100 -0.402 0.000 0.798 115 G HN 0.758 nan 8.290 nan 0.000 0.488 116 N N -0.470 118.365 118.700 0.226 0.000 2.336 116 N HA 0.575 5.342 4.740 0.044 0.000 0.290 116 N C -0.668 175.003 175.510 0.269 0.000 1.058 116 N CA -0.284 52.920 53.050 0.256 0.000 0.865 116 N CB 2.241 40.791 38.487 0.106 0.000 1.581 116 N HN 0.898 nan 8.380 nan 0.000 0.480 117 G N 1.879 110.788 108.800 0.182 0.000 2.530 117 G HA2 0.540 4.526 3.960 0.044 0.000 0.316 117 G HA3 0.540 4.526 3.960 0.044 0.000 0.316 117 G C -1.400 173.417 174.900 -0.139 0.000 1.298 117 G CA -0.407 44.550 45.100 -0.239 0.000 0.948 117 G HN 0.425 nan 8.290 nan 0.000 0.486 118 L N 2.636 123.670 121.223 -0.315 0.000 2.318 118 L HA 0.659 5.025 4.340 0.044 0.000 0.277 118 L C -1.380 175.392 176.870 -0.162 0.000 1.008 118 L CA -1.122 53.637 54.840 -0.135 0.000 0.846 118 L CB 0.465 42.398 42.059 -0.209 0.000 1.220 118 L HN 0.349 nan 8.230 nan 0.000 0.423 119 F N 5.976 126.054 119.950 0.214 0.000 2.371 119 F HA 0.483 5.036 4.527 0.043 0.000 0.363 119 F C -0.105 175.921 175.800 0.376 0.000 1.122 119 F CA -0.281 57.882 58.000 0.272 0.000 1.129 119 F CB 0.766 39.915 39.000 0.249 0.000 1.173 119 F HN 0.245 nan 8.300 nan 0.000 0.489 120 L N 3.079 124.524 121.223 0.371 0.000 2.317 120 L HA 0.452 4.819 4.340 0.044 0.000 0.281 120 L C 0.192 177.288 176.870 0.377 0.000 1.024 120 L CA -1.020 54.045 54.840 0.375 0.000 0.810 120 L CB 1.829 44.000 42.059 0.187 0.000 1.240 120 L HN 0.590 nan 8.230 nan 0.000 0.427 121 S N 0.667 116.660 115.700 0.488 0.000 2.537 121 S HA 0.069 4.565 4.470 0.044 0.000 0.286 121 S C -0.014 174.707 174.600 0.200 0.000 1.299 121 S CA -0.780 57.661 58.200 0.402 0.000 1.067 121 S CB 0.119 63.549 63.200 0.384 0.000 0.864 121 S HN 0.650 nan 8.310 nan 0.000 0.494 122 E N 1.891 122.169 120.200 0.130 0.000 2.366 122 E HA 0.432 4.808 4.350 0.044 0.000 0.266 122 E C 1.110 177.755 176.600 0.075 0.000 1.015 122 E CA -0.360 56.086 56.400 0.077 0.000 0.906 122 E CB -0.148 29.577 29.700 0.041 0.000 0.979 122 E HN 1.093 nan 8.360 nan 0.000 0.443 123 G N 2.649 111.486 108.800 0.062 0.000 2.232 123 G HA2 -0.290 3.697 3.960 0.044 0.000 0.226 123 G HA3 -0.290 3.697 3.960 0.044 0.000 0.226 123 G C 0.013 174.946 174.900 0.056 0.000 0.996 123 G CA -0.064 45.067 45.100 0.052 0.000 0.626 123 G HN 0.590 nan 8.290 nan 0.000 0.509 124 L N 1.992 123.261 121.223 0.076 0.000 2.462 124 L HA 0.532 4.898 4.340 0.044 0.000 0.272 124 L C 0.809 177.713 176.870 0.055 0.000 1.166 124 L CA 0.017 54.901 54.840 0.074 0.000 0.880 124 L CB 0.544 42.669 42.059 0.110 0.000 1.142 124 L HN 0.250 nan 8.230 nan 0.000 0.473 125 K N 5.826 126.249 120.400 0.039 0.000 2.310 125 K HA 0.337 4.684 4.320 0.044 0.000 0.290 125 K C -0.964 175.652 176.600 0.027 0.000 1.077 125 K CA -0.386 55.918 56.287 0.028 0.000 0.922 125 K CB 0.207 32.717 32.500 0.017 0.000 1.057 125 K HN 0.701 nan 8.250 nan 0.000 0.479 126 L N 3.599 124.842 121.223 0.033 0.000 2.399 126 L HA 0.301 4.667 4.340 0.044 0.000 0.265 126 L C -0.154 176.733 176.870 0.028 0.000 1.089 126 L CA -1.211 53.652 54.840 0.038 0.000 0.802 126 L CB 1.611 43.718 42.059 0.080 0.000 1.180 126 L HN 0.290 nan 8.230 nan 0.000 0.454 127 V N 1.610 121.538 119.914 0.024 0.000 2.446 127 V HA -0.052 4.094 4.120 0.044 0.000 0.276 127 V C 0.625 176.756 176.094 0.062 0.000 1.030 127 V CA 0.022 62.338 62.300 0.028 0.000 1.033 127 V CB 0.648 32.474 31.823 0.005 0.000 0.993 127 V HN 0.726 nan 8.190 nan 0.000 0.477 128 D N 3.350 123.769 120.400 0.031 0.000 2.149 128 D HA -0.175 4.491 4.640 0.044 0.000 0.198 128 D C 1.969 178.281 176.300 0.019 0.000 0.990 128 D CA 1.382 55.393 54.000 0.019 0.000 0.839 128 D CB 0.075 40.876 40.800 0.001 0.000 0.948 128 D HN 0.639 nan 8.370 nan 0.000 0.460 129 K N -0.367 120.049 120.400 0.027 0.000 2.103 129 K HA -0.176 4.170 4.320 0.044 0.000 0.207 129 K C 2.083 178.706 176.600 0.039 0.000 1.048 129 K CA 0.670 56.968 56.287 0.017 0.000 0.930 129 K CB -0.265 32.245 32.500 0.018 0.000 0.716 129 K HN 0.034 nan 8.250 nan 0.000 0.444 130 F N 1.655 121.552 119.950 -0.089 0.000 2.095 130 F HA -0.231 4.321 4.527 0.042 0.000 0.298 130 F C 1.812 177.536 175.800 -0.126 0.000 1.104 130 F CA 1.304 59.231 58.000 -0.121 0.000 1.232 130 F CB -0.309 38.610 39.000 -0.135 0.000 0.987 130 F HN -0.011 nan 8.300 nan 0.000 0.475 131 L N 0.416 121.561 121.223 -0.129 0.000 2.093 131 L HA -0.169 4.197 4.340 0.044 0.000 0.208 131 L C 2.777 179.509 176.870 -0.229 0.000 1.085 131 L CA 2.167 56.859 54.840 -0.246 0.000 0.755 131 L CB -1.768 40.229 42.059 -0.104 0.000 0.904 131 L HN 0.413 nan 8.230 nan 0.000 0.435 132 E N -0.098 120.018 120.200 -0.140 0.000 2.077 132 E HA -0.259 4.118 4.350 0.044 0.000 0.193 132 E C 1.805 178.324 176.600 -0.135 0.000 0.989 132 E CA 1.672 58.003 56.400 -0.114 0.000 0.800 132 E CB -0.529 29.131 29.700 -0.068 0.000 0.746 132 E HN 0.453 nan 8.360 nan 0.000 0.452 133 D N -0.105 120.198 120.400 -0.161 0.000 2.149 133 D HA -0.103 4.563 4.640 0.044 0.000 0.201 133 D C 2.301 178.495 176.300 -0.177 0.000 0.972 133 D CA 2.120 56.030 54.000 -0.151 0.000 0.835 133 D CB -0.060 40.651 40.800 -0.148 0.000 0.966 133 D HN 0.483 nan 8.370 nan 0.000 0.476 134 V N -0.696 119.010 119.914 -0.347 0.000 2.515 134 V HA -0.136 4.010 4.120 0.044 0.000 0.250 134 V C 1.956 177.962 176.094 -0.147 0.000 1.058 134 V CA 1.223 63.347 62.300 -0.293 0.000 1.064 134 V CB -0.553 30.896 31.823 -0.623 0.000 0.675 134 V HN -0.014 nan 8.190 nan 0.000 0.461 135 K N 0.716 121.012 120.400 -0.173 0.000 2.025 135 K HA -0.135 4.211 4.320 0.044 0.000 0.207 135 K C 2.373 178.961 176.600 -0.019 0.000 1.049 135 K CA 1.929 58.158 56.287 -0.098 0.000 0.933 135 K CB -0.237 32.189 32.500 -0.123 0.000 0.714 135 K HN 0.547 nan 8.250 nan 0.000 0.438 136 K N 0.986 121.362 120.400 -0.040 0.000 2.044 136 K HA -0.047 4.299 4.320 0.044 0.000 0.204 136 K C 1.989 178.589 176.600 0.001 0.000 1.049 136 K CA 0.889 57.173 56.287 -0.005 0.000 0.945 136 K CB 0.129 32.610 32.500 -0.033 0.000 0.724 136 K HN 0.016 nan 8.250 nan 0.000 0.440 137 L N -0.713 120.455 121.223 -0.093 0.000 2.202 137 L HA -0.023 4.343 4.340 0.044 0.000 0.205 137 L C 1.289 177.759 176.870 -0.667 0.000 1.083 137 L CA 0.696 55.360 54.840 -0.294 0.000 0.790 137 L CB 0.060 41.966 42.059 -0.254 0.000 0.942 137 L HN 0.169 nan 8.230 nan 0.000 0.452 138 Y N -1.764 118.395 120.300 -0.236 0.000 2.481 138 Y HA 0.163 4.737 4.550 0.041 0.000 0.247 138 Y C 0.395 176.127 175.900 -0.280 0.000 1.151 138 Y CA -0.556 57.356 58.100 -0.314 0.000 1.238 138 Y CB -0.243 38.076 38.460 -0.235 0.000 1.179 138 Y HN 0.195 nan 8.280 nan 0.000 0.524 139 H N -1.512 117.549 119.070 -0.014 0.000 2.820 139 H HA -0.196 4.387 4.556 0.045 0.000 0.295 139 H C 0.639 175.955 175.328 -0.020 0.000 1.187 139 H CA 0.181 56.216 56.048 -0.022 0.000 1.144 139 H CB -1.430 28.328 29.762 -0.007 0.000 1.354 139 H HN 0.180 nan 8.280 nan 0.000 0.395 140 S N 0.883 116.601 115.700 0.031 0.000 2.531 140 S HA 0.119 4.615 4.470 0.044 0.000 0.279 140 S C 0.424 174.934 174.600 -0.150 0.000 1.305 140 S CA -0.573 57.593 58.200 -0.057 0.000 1.058 140 S CB 0.645 63.755 63.200 -0.151 0.000 0.899 140 S HN 0.357 nan 8.310 nan 0.000 0.493 141 E N 3.069 123.152 120.200 -0.196 0.000 2.105 141 E HA 0.425 4.801 4.350 0.044 0.000 0.285 141 E C -0.200 175.883 176.600 -0.861 0.000 1.055 141 E CA -0.423 55.698 56.400 -0.464 0.000 0.843 141 E CB 1.011 30.510 29.700 -0.335 0.000 1.067 141 E HN 0.649 nan 8.360 nan 0.000 0.398 142 A N 4.012 126.377 122.820 -0.758 0.000 2.363 142 A HA 0.519 4.865 4.320 0.044 0.000 0.270 142 A C -0.859 176.137 177.584 -0.980 0.000 1.121 142 A CA -0.150 51.461 52.037 -0.710 0.000 0.800 142 A CB 0.047 18.817 19.000 -0.384 0.000 1.052 142 A HN 0.492 nan 8.150 nan 0.000 0.493 143 F N 0.020 119.733 119.950 -0.395 0.000 2.588 143 F HA 0.530 5.084 4.527 0.044 0.000 0.314 143 F C 0.563 176.274 175.800 -0.148 0.000 1.069 143 F CA -0.419 57.395 58.000 -0.309 0.000 0.931 143 F CB 2.473 41.163 39.000 -0.517 0.000 1.260 143 F HN 0.405 nan 8.300 nan 0.000 0.465 144 T N 2.757 117.386 114.554 0.126 0.000 2.794 144 T HA 0.687 5.064 4.350 0.044 0.000 0.280 144 T C -0.787 173.951 174.700 0.062 0.000 0.987 144 T CA -0.546 61.606 62.100 0.087 0.000 0.993 144 T CB 1.232 70.131 68.868 0.052 0.000 0.939 144 T HN 0.576 nan 8.240 nan 0.000 0.449 145 V N 1.181 121.082 119.914 -0.021 0.000 3.114 145 V HA 0.729 4.875 4.120 0.044 0.000 0.308 145 V C -0.808 175.134 176.094 -0.254 0.000 1.168 145 V CA -1.326 60.867 62.300 -0.178 0.000 1.015 145 V CB 2.301 33.921 31.823 -0.339 0.000 1.050 145 V HN 0.664 nan 8.190 nan 0.000 0.433 146 N N 1.448 120.021 118.700 -0.211 0.000 2.558 146 N HA 0.402 5.168 4.740 0.044 0.000 0.233 146 N C 0.098 175.517 175.510 -0.150 0.000 1.038 146 N CA -0.730 52.250 53.050 -0.117 0.000 0.934 146 N CB 0.160 38.622 38.487 -0.041 0.000 1.175 146 N HN 0.671 nan 8.380 nan 0.000 0.512 147 F N 1.364 121.339 119.950 0.041 0.000 2.333 147 F HA 0.087 4.640 4.527 0.043 0.000 0.300 147 F C 2.311 178.119 175.800 0.013 0.000 1.083 147 F CA 0.966 58.981 58.000 0.025 0.000 1.395 147 F CB -0.388 38.627 39.000 0.026 0.000 1.056 147 F HN 0.612 nan 8.300 nan 0.000 0.529 148 G N -1.187 107.703 108.800 0.151 0.000 2.450 148 G HA2 -0.253 3.733 3.960 0.044 0.000 0.220 148 G HA3 -0.253 3.733 3.960 0.044 0.000 0.220 148 G C 0.564 175.496 174.900 0.053 0.000 1.130 148 G CA 0.892 46.044 45.100 0.087 0.000 0.760 148 G HN 0.234 nan 8.290 nan 0.000 0.557 149 D N -0.264 120.154 120.400 0.029 0.000 2.499 149 D HA 0.265 4.932 4.640 0.044 0.000 0.225 149 D C 1.456 177.760 176.300 0.008 0.000 1.124 149 D CA -0.182 53.823 54.000 0.009 0.000 0.938 149 D CB 0.576 41.369 40.800 -0.012 0.000 1.014 149 D HN -0.043 nan 8.370 nan 0.000 0.517 150 T N 1.990 116.563 114.554 0.031 0.000 2.720 150 T HA -0.163 4.213 4.350 0.044 0.000 0.268 150 T C 1.434 176.142 174.700 0.013 0.000 1.037 150 T CA 1.310 63.436 62.100 0.043 0.000 1.144 150 T CB 0.195 69.093 68.868 0.051 0.000 0.864 150 T HN 0.277 nan 8.240 nan 0.000 0.444 151 E N 0.733 120.934 120.200 0.001 0.000 2.110 151 E HA -0.076 4.300 4.350 0.044 0.000 0.193 151 E C 2.287 178.870 176.600 -0.029 0.000 0.988 151 E CA 1.105 57.498 56.400 -0.012 0.000 0.804 151 E CB -0.574 29.120 29.700 -0.009 0.000 0.745 151 E HN 0.651 nan 8.360 nan 0.000 0.458 152 E N 0.469 120.648 120.200 -0.035 0.000 2.046 152 E HA -0.055 4.321 4.350 0.044 0.000 0.190 152 E C 2.073 178.621 176.600 -0.087 0.000 0.982 152 E CA 1.028 57.396 56.400 -0.053 0.000 0.800 152 E CB -0.280 29.392 29.700 -0.048 0.000 0.756 152 E HN 0.366 nan 8.360 nan 0.000 0.449 153 A N 1.002 123.758 122.820 -0.107 0.000 1.877 153 A HA -0.166 4.180 4.320 0.044 0.000 0.216 153 A C 2.304 179.798 177.584 -0.151 0.000 1.186 153 A CA 2.005 53.930 52.037 -0.187 0.000 0.620 153 A CB -0.600 18.259 19.000 -0.235 0.000 0.822 153 A HN 0.469 nan 8.150 nan 0.000 0.443 154 K N -0.330 120.027 120.400 -0.071 0.000 2.032 154 K HA -0.214 4.133 4.320 0.044 0.000 0.209 154 K C 2.234 178.774 176.600 -0.100 0.000 1.048 154 K CA 1.817 58.063 56.287 -0.069 0.000 0.927 154 K CB -0.195 32.289 32.500 -0.026 0.000 0.712 154 K HN 0.540 nan 8.250 nan 0.000 0.441 155 K N 1.395 121.745 120.400 -0.083 0.000 2.057 155 K HA -0.210 4.136 4.320 0.044 0.000 0.207 155 K C 2.154 178.692 176.600 -0.103 0.000 1.049 155 K CA 1.527 57.768 56.287 -0.077 0.000 0.931 155 K CB 0.069 32.536 32.500 -0.055 0.000 0.714 155 K HN 0.155 nan 8.250 nan 0.000 0.440 156 Q N 0.205 119.924 119.800 -0.136 0.000 2.084 156 Q HA -0.145 4.221 4.340 0.044 0.000 0.202 156 Q C 2.206 178.039 176.000 -0.279 0.000 0.978 156 Q CA 1.713 57.428 55.803 -0.147 0.000 0.844 156 Q CB -0.081 28.585 28.738 -0.119 0.000 0.898 156 Q HN 0.423 nan 8.270 nan 0.000 0.426 157 I N 0.969 121.231 120.570 -0.513 0.000 2.202 157 I HA -0.260 3.937 4.170 0.044 0.000 0.242 157 I C 1.784 177.772 176.117 -0.215 0.000 1.091 157 I CA 0.777 61.650 61.300 -0.713 0.000 1.368 157 I CB -0.272 37.325 38.000 -0.672 0.000 1.058 157 I HN 0.175 nan 8.210 nan 0.000 0.410 158 N N 0.761 119.379 118.700 -0.136 0.000 2.188 158 N HA -0.161 4.605 4.740 0.044 0.000 0.184 158 N C 1.424 176.915 175.510 -0.031 0.000 1.018 158 N CA 1.214 54.231 53.050 -0.054 0.000 0.858 158 N CB -0.408 38.050 38.487 -0.049 0.000 0.989 158 N HN 0.287 nan 8.380 nan 0.000 0.426 159 D N -0.234 120.144 120.400 -0.036 0.000 2.117 159 D HA -0.155 4.512 4.640 0.044 0.000 0.197 159 D C 1.780 178.076 176.300 -0.006 0.000 0.987 159 D CA 0.679 54.663 54.000 -0.027 0.000 0.829 159 D CB -0.377 40.407 40.800 -0.027 0.000 0.961 159 D HN 0.347 nan 8.370 nan 0.000 0.460 160 Y N 1.103 121.364 120.300 -0.066 0.000 2.181 160 Y HA -0.209 4.366 4.550 0.042 0.000 0.288 160 Y C 2.149 178.022 175.900 -0.046 0.000 1.146 160 Y CA 1.208 59.307 58.100 -0.001 0.000 1.164 160 Y CB -0.149 38.430 38.460 0.198 0.000 0.982 160 Y HN -0.200 nan 8.280 nan 0.000 0.515 161 V N 0.498 120.443 119.914 0.051 0.000 2.453 161 V HA -0.246 3.900 4.120 0.044 0.000 0.247 161 V C 2.287 178.276 176.094 -0.175 0.000 1.048 161 V CA 2.146 64.418 62.300 -0.047 0.000 1.049 161 V CB -0.554 31.324 31.823 0.092 0.000 0.672 161 V HN 0.462 nan 8.190 nan 0.000 0.457 162 E N 0.338 120.464 120.200 -0.122 0.000 2.110 162 E HA -0.279 4.098 4.350 0.044 0.000 0.193 162 E C 2.293 178.770 176.600 -0.205 0.000 0.988 162 E CA 1.479 57.804 56.400 -0.125 0.000 0.804 162 E CB -0.043 29.609 29.700 -0.081 0.000 0.745 162 E HN 0.560 nan 8.360 nan 0.000 0.458 163 K N -0.371 119.873 120.400 -0.260 0.000 2.025 163 K HA -0.102 4.245 4.320 0.044 0.000 0.207 163 K C 2.093 178.416 176.600 -0.460 0.000 1.049 163 K CA 1.440 57.545 56.287 -0.304 0.000 0.933 163 K CB -0.323 32.016 32.500 -0.269 0.000 0.714 163 K HN 0.193 nan 8.250 nan 0.000 0.438 164 G N -0.138 108.206 108.800 -0.759 0.000 2.408 164 G HA2 -0.226 3.761 3.960 0.044 0.000 0.217 164 G HA3 -0.226 3.761 3.960 0.044 0.000 0.217 164 G C 1.377 175.842 174.900 -0.725 0.000 1.150 164 G CA 1.347 45.661 45.100 -1.310 0.000 0.776 164 G HN 0.535 nan 8.290 nan 0.000 0.542 165 T N -2.125 112.183 114.554 -0.410 0.000 3.188 165 T HA 0.255 4.631 4.350 0.044 0.000 0.250 165 T C 0.850 175.501 174.700 -0.082 0.000 1.077 165 T CA 0.392 62.483 62.100 -0.015 0.000 0.967 165 T CB -0.183 68.733 68.868 0.079 0.000 1.006 165 T HN 0.449 nan 8.240 nan 0.000 0.552 166 Q N 0.205 119.804 119.800 -0.336 0.000 2.453 166 Q HA -0.222 4.144 4.340 0.044 0.000 0.294 166 Q C 1.113 177.002 176.000 -0.185 0.000 1.295 166 Q CA 0.538 56.088 55.803 -0.422 0.000 0.853 166 Q CB -2.084 26.055 28.738 -0.998 0.000 1.193 166 Q HN 1.057 nan 8.270 nan 0.000 0.461 167 G N -0.801 107.931 108.800 -0.113 0.000 2.176 167 G HA2 -0.355 3.631 3.960 0.044 0.000 0.253 167 G HA3 -0.355 3.631 3.960 0.044 0.000 0.253 167 G C 0.683 175.589 174.900 0.009 0.000 0.979 167 G CA 0.577 45.648 45.100 -0.049 0.000 0.641 167 G HN 0.388 nan 8.290 nan 0.000 0.530 168 K N -0.480 119.956 120.400 0.060 0.000 2.228 168 K HA 0.313 4.659 4.320 0.044 0.000 0.202 168 K C 0.879 177.522 176.600 0.072 0.000 1.051 168 K CA 0.730 57.077 56.287 0.099 0.000 0.960 168 K CB 0.323 32.935 32.500 0.188 0.000 0.743 168 K HN 0.469 nan 8.250 nan 0.000 0.458 169 I N 2.020 122.622 120.570 0.054 0.000 2.390 169 I HA 0.166 4.362 4.170 0.044 0.000 0.283 169 I C -0.941 175.185 176.117 0.014 0.000 1.016 169 I CA -0.765 60.560 61.300 0.042 0.000 1.151 169 I CB 1.731 39.767 38.000 0.060 0.000 1.293 169 I HN -0.264 nan 8.210 nan 0.000 0.458 170 V N 4.906 124.826 119.914 0.009 0.000 2.581 170 V HA 0.302 4.448 4.120 0.044 0.000 0.303 170 V C -0.057 176.035 176.094 -0.002 0.000 1.041 170 V CA -0.516 61.782 62.300 -0.004 0.000 0.907 170 V CB 1.657 33.478 31.823 -0.005 0.000 0.994 170 V HN 0.764 nan 8.190 nan 0.000 0.442 171 D N 1.937 122.332 120.400 -0.009 0.000 2.686 171 D HA -0.201 4.465 4.640 0.044 0.000 0.235 171 D C 0.873 177.172 176.300 -0.002 0.000 1.160 171 D CA 0.741 54.736 54.000 -0.009 0.000 0.645 171 D CB -0.552 40.242 40.800 -0.009 0.000 1.039 171 D HN 0.488 nan 8.370 nan 0.000 0.423 172 L N -0.575 120.650 121.223 0.004 0.000 2.013 172 L HA -0.134 4.232 4.340 0.044 0.000 0.212 172 L C 0.767 177.646 176.870 0.015 0.000 1.073 172 L CA 1.709 56.559 54.840 0.017 0.000 0.753 172 L CB 0.184 42.264 42.059 0.034 0.000 0.890 172 L HN 0.109 nan 8.230 nan 0.000 0.432 173 V N 1.232 121.149 119.914 0.005 0.000 2.383 173 V HA 0.228 4.374 4.120 0.044 0.000 0.275 173 V C 0.839 176.935 176.094 0.002 0.000 1.036 173 V CA -0.560 61.744 62.300 0.007 0.000 0.889 173 V CB 1.169 32.991 31.823 -0.001 0.000 0.985 173 V HN 0.252 nan 8.190 nan 0.000 0.459 174 K N 2.708 123.112 120.400 0.007 0.000 2.350 174 K HA 0.297 4.643 4.320 0.044 0.000 0.196 174 K C 0.682 177.287 176.600 0.007 0.000 1.084 174 K CA 0.789 57.078 56.287 0.004 0.000 0.967 174 K CB 0.808 33.310 32.500 0.004 0.000 0.950 174 K HN 0.785 nan 8.250 nan 0.000 0.512 175 E N 1.096 121.302 120.200 0.011 0.000 2.275 175 E HA 0.581 4.957 4.350 0.044 0.000 0.270 175 E C -1.577 175.033 176.600 0.016 0.000 0.882 175 E CA -0.812 55.596 56.400 0.012 0.000 0.758 175 E CB 1.766 31.471 29.700 0.008 0.000 1.195 175 E HN 0.065 nan 8.360 nan 0.000 0.419 176 L N 2.039 123.276 121.223 0.024 0.000 2.482 176 L HA 0.403 4.769 4.340 0.044 0.000 0.269 176 L C -0.934 175.950 176.870 0.025 0.000 0.967 176 L CA -0.643 54.216 54.840 0.031 0.000 0.851 176 L CB 2.218 44.327 42.059 0.083 0.000 1.242 176 L HN 0.715 nan 8.230 nan 0.000 0.404 177 D N 3.521 123.908 120.400 -0.023 0.000 2.487 177 D HA 0.102 4.768 4.640 0.044 0.000 0.243 177 D C 1.392 177.682 176.300 -0.016 0.000 1.154 177 D CA 0.885 54.864 54.000 -0.035 0.000 0.876 177 D CB 1.413 42.168 40.800 -0.075 0.000 1.161 177 D HN 0.740 nan 8.370 nan 0.000 0.478 178 R N 3.455 123.969 120.500 0.024 0.000 2.200 178 R HA -0.133 4.233 4.340 0.044 0.000 0.234 178 R C 1.212 177.541 176.300 0.049 0.000 1.127 178 R CA 1.622 57.762 56.100 0.068 0.000 0.989 178 R CB -0.531 29.800 30.300 0.052 0.000 0.869 178 R HN 0.563 nan 8.270 nan 0.000 0.459 179 D N -0.065 120.322 120.400 -0.023 0.000 2.342 179 D HA 0.055 4.721 4.640 0.044 0.000 0.221 179 D C -0.325 175.886 176.300 -0.149 0.000 1.101 179 D CA 0.232 54.203 54.000 -0.049 0.000 0.837 179 D CB 0.277 41.050 40.800 -0.045 0.000 0.938 179 D HN 0.332 nan 8.370 nan 0.000 0.508 180 T N 0.405 114.787 114.554 -0.287 0.000 2.928 180 T HA 0.054 4.430 4.350 0.044 0.000 0.305 180 T C 1.741 176.087 174.700 -0.590 0.000 1.035 180 T CA -0.109 61.641 62.100 -0.583 0.000 1.145 180 T CB 2.256 70.478 68.868 -1.075 0.000 0.963 180 T HN -0.182 nan 8.240 nan 0.000 0.545 181 V N 2.725 122.381 119.914 -0.431 0.000 2.795 181 V HA 0.293 4.440 4.120 0.044 0.000 0.243 181 V C 0.140 176.262 176.094 0.047 0.000 1.069 181 V CA 0.828 63.039 62.300 -0.147 0.000 1.089 181 V CB -0.352 31.402 31.823 -0.116 0.000 0.756 181 V HN 0.917 nan 8.190 nan 0.000 0.471 182 F N -1.689 118.183 119.950 -0.129 0.000 2.678 182 F HA 0.863 5.416 4.527 0.044 0.000 0.308 182 F C -0.873 174.940 175.800 0.022 0.000 1.118 182 F CA -1.138 56.904 58.000 0.070 0.000 0.959 182 F CB 1.307 40.376 39.000 0.116 0.000 1.305 182 F HN -0.181 nan 8.300 nan 0.000 0.443 183 A N 3.508 126.665 122.820 0.562 0.000 2.335 183 A HA 0.687 5.033 4.320 0.044 0.000 0.304 183 A C -1.824 176.083 177.584 0.540 0.000 1.118 183 A CA -0.709 51.584 52.037 0.426 0.000 0.757 183 A CB 1.366 20.578 19.000 0.353 0.000 1.188 183 A HN 1.072 nan 8.150 nan 0.000 0.460 184 L N 3.834 125.318 121.223 0.435 0.000 2.275 184 L HA 0.752 5.118 4.340 0.044 0.000 0.288 184 L C -1.402 175.626 176.870 0.263 0.000 1.046 184 L CA -0.540 54.471 54.840 0.286 0.000 0.805 184 L CB 1.258 43.408 42.059 0.152 0.000 1.193 184 L HN 0.420 nan 8.230 nan 0.000 0.426 185 V N 4.768 124.868 119.914 0.310 0.000 2.525 185 V HA 0.405 4.551 4.120 0.044 0.000 0.299 185 V C -0.746 175.586 176.094 0.396 0.000 1.034 185 V CA -0.639 61.877 62.300 0.361 0.000 0.863 185 V CB 1.978 34.072 31.823 0.451 0.000 0.999 185 V HN 0.819 nan 8.190 nan 0.000 0.423 186 N N 3.615 122.516 118.700 0.335 0.000 2.314 186 N HA 0.718 5.484 4.740 0.044 0.000 0.294 186 N C -1.195 174.506 175.510 0.319 0.000 1.029 186 N CA -0.513 52.702 53.050 0.275 0.000 0.845 186 N CB 1.704 40.299 38.487 0.181 0.000 1.321 186 N HN 0.658 nan 8.380 nan 0.000 0.481 187 Y N 1.304 121.755 120.300 0.252 0.000 2.638 187 Y HA 0.782 5.360 4.550 0.047 0.000 0.339 187 Y C -1.243 174.780 175.900 0.205 0.000 1.084 187 Y CA -1.118 57.107 58.100 0.209 0.000 1.068 187 Y CB 1.116 39.682 38.460 0.176 0.000 1.294 187 Y HN 0.271 nan 8.280 nan 0.000 0.480 188 I N 1.827 122.600 120.570 0.338 0.000 2.828 188 I HA 0.444 4.640 4.170 0.044 0.000 0.302 188 I C -1.714 174.695 176.117 0.487 0.000 1.101 188 I CA -0.901 60.578 61.300 0.298 0.000 1.031 188 I CB 2.663 40.780 38.000 0.196 0.000 1.231 188 I HN 0.675 nan 8.210 nan 0.000 0.427 189 F N 5.523 125.654 119.950 0.302 0.000 2.529 189 F HA 0.602 5.155 4.527 0.044 0.000 0.320 189 F C -1.668 174.262 175.800 0.217 0.000 1.118 189 F CA -0.831 57.309 58.000 0.233 0.000 0.915 189 F CB 1.521 40.622 39.000 0.169 0.000 1.161 189 F HN 0.252 nan 8.300 nan 0.000 0.445 190 F N 6.849 126.290 119.950 -0.849 0.000 2.518 190 F HA 0.545 5.097 4.527 0.042 0.000 0.323 190 F C -1.420 173.872 175.800 -0.848 0.000 1.129 190 F CA -0.590 57.045 58.000 -0.608 0.000 0.920 190 F CB 1.214 40.011 39.000 -0.340 0.000 1.160 190 F HN 0.512 nan 8.300 nan 0.000 0.440 191 K N 4.991 124.805 120.400 -0.977 0.000 2.668 191 K HA 0.613 4.959 4.320 0.044 0.000 0.246 191 K C -1.090 175.044 176.600 -0.776 0.000 0.976 191 K CA -0.572 55.332 56.287 -0.639 0.000 0.902 191 K CB 1.377 33.737 32.500 -0.233 0.000 1.172 191 K HN 0.846 nan 8.250 nan 0.000 0.452 192 G N 2.749 111.048 108.800 -0.834 0.000 2.420 192 G HA2 0.464 4.451 3.960 0.044 0.000 0.331 192 G HA3 0.464 4.451 3.960 0.044 0.000 0.331 192 G C -1.269 173.481 174.900 -0.249 0.000 1.168 192 G CA -0.618 44.067 45.100 -0.693 0.000 0.936 192 G HN 0.340 nan 8.290 nan 0.000 0.479 193 K N 0.741 121.103 120.400 -0.063 0.000 2.185 193 K HA 0.333 4.679 4.320 0.044 0.000 0.269 193 K C -0.491 176.199 176.600 0.151 0.000 0.987 193 K CA -0.529 55.755 56.287 -0.005 0.000 0.865 193 K CB 0.876 33.391 32.500 0.025 0.000 1.090 193 K HN 0.573 nan 8.250 nan 0.000 0.450 194 W N 2.008 123.450 121.300 0.237 0.000 2.231 194 W HA -0.043 4.642 4.660 0.042 0.000 0.341 194 W C 1.673 178.208 176.519 0.027 0.000 1.298 194 W CA 0.029 57.414 57.345 0.068 0.000 1.266 194 W CB 0.342 29.802 29.460 -0.000 0.000 1.172 194 W HN 0.733 nan 8.180 nan 0.000 0.568 195 E N 1.308 121.662 120.200 0.256 0.000 2.160 195 E HA -0.202 4.174 4.350 0.044 0.000 0.195 195 E C 0.363 176.997 176.600 0.056 0.000 0.991 195 E CA 1.029 57.500 56.400 0.118 0.000 0.810 195 E CB 0.218 29.958 29.700 0.067 0.000 0.742 195 E HN 0.207 nan 8.360 nan 0.000 0.466 196 R N 1.094 121.608 120.500 0.024 0.000 2.473 196 R HA 0.328 4.694 4.340 0.044 0.000 0.303 196 R C -2.543 173.707 176.300 -0.085 0.000 1.002 196 R CA -1.996 54.062 56.100 -0.070 0.000 0.884 196 R CB 1.470 31.650 30.300 -0.200 0.000 1.173 196 R HN 0.125 nan 8.270 nan 0.000 0.464 197 P HA 0.203 nan 4.420 nan 0.000 0.274 197 P C -0.433 176.805 177.300 -0.103 0.000 1.237 197 P CA -0.343 62.821 63.100 0.107 0.000 0.793 197 P CB 0.555 32.366 31.700 0.185 0.000 0.977 198 F N 0.039 120.040 119.950 0.085 0.000 2.418 198 F HA 0.147 4.699 4.527 0.043 0.000 0.341 198 F C 1.577 177.399 175.800 0.036 0.000 1.120 198 F CA 0.200 58.208 58.000 0.013 0.000 1.232 198 F CB 0.209 39.201 39.000 -0.013 0.000 1.175 198 F HN 0.138 nan 8.300 nan 0.000 0.569 199 E N 1.678 121.989 120.200 0.184 0.000 2.200 199 E HA 0.141 4.517 4.350 0.044 0.000 0.283 199 E C 0.933 177.598 176.600 0.108 0.000 1.015 199 E CA -0.159 56.311 56.400 0.116 0.000 0.819 199 E CB 1.680 31.418 29.700 0.064 0.000 1.081 199 E HN 0.430 nan 8.360 nan 0.000 0.397 200 V N 4.459 124.428 119.914 0.091 0.000 2.380 200 V HA -0.329 3.817 4.120 0.044 0.000 0.251 200 V C 2.321 178.439 176.094 0.039 0.000 1.063 200 V CA 2.481 64.820 62.300 0.064 0.000 1.055 200 V CB -0.609 31.248 31.823 0.057 0.000 0.657 200 V HN 0.702 nan 8.190 nan 0.000 0.455 201 K N -0.052 120.369 120.400 0.036 0.000 2.360 201 K HA -0.220 4.126 4.320 0.044 0.000 0.201 201 K C 1.116 177.726 176.600 0.018 0.000 1.046 201 K CA 2.003 58.304 56.287 0.023 0.000 0.940 201 K CB -0.284 32.228 32.500 0.021 0.000 0.748 201 K HN 0.405 nan 8.250 nan 0.000 0.465 202 D N 0.904 121.317 120.400 0.022 0.000 2.350 202 D HA 0.011 4.677 4.640 0.044 0.000 0.213 202 D C -0.153 176.141 176.300 -0.010 0.000 1.031 202 D CA 0.375 54.380 54.000 0.010 0.000 0.861 202 D CB 0.353 41.163 40.800 0.017 0.000 0.926 202 D HN 0.131 nan 8.370 nan 0.000 0.520 203 T N 1.484 116.031 114.554 -0.012 0.000 2.870 203 T HA 0.457 4.834 4.350 0.044 0.000 0.300 203 T C 0.349 175.034 174.700 -0.024 0.000 0.989 203 T CA 0.152 62.229 62.100 -0.039 0.000 1.139 203 T CB 0.997 69.841 68.868 -0.041 0.000 0.920 203 T HN 0.247 nan 8.240 nan 0.000 0.537 204 E N 2.031 122.216 120.200 -0.025 0.000 2.356 204 E HA 0.441 4.818 4.350 0.044 0.000 0.275 204 E C -0.684 175.910 176.600 -0.009 0.000 0.904 204 E CA -0.991 55.404 56.400 -0.009 0.000 0.757 204 E CB 1.012 30.714 29.700 0.003 0.000 1.232 204 E HN 0.790 nan 8.360 nan 0.000 0.442 205 E N 0.890 121.086 120.200 -0.007 0.000 2.376 205 E HA 0.274 4.650 4.350 0.044 0.000 0.266 205 E C -0.371 176.227 176.600 -0.004 0.000 1.009 205 E CA 0.457 56.853 56.400 -0.007 0.000 0.902 205 E CB 0.439 30.135 29.700 -0.006 0.000 0.972 205 E HN 0.534 nan 8.360 nan 0.000 0.439 206 E N 2.945 123.143 120.200 -0.004 0.000 2.433 206 E HA 0.216 4.592 4.350 0.044 0.000 0.273 206 E C -1.393 175.194 176.600 -0.022 0.000 0.950 206 E CA -1.034 55.358 56.400 -0.013 0.000 0.796 206 E CB 1.182 30.875 29.700 -0.012 0.000 1.330 206 E HN 0.456 nan 8.360 nan 0.000 0.455 207 D N 0.930 121.288 120.400 -0.070 0.000 2.389 207 D HA 0.190 4.856 4.640 0.044 0.000 0.247 207 D C -1.208 174.946 176.300 -0.244 0.000 1.128 207 D CA 0.420 54.330 54.000 -0.151 0.000 0.884 207 D CB 0.309 40.973 40.800 -0.227 0.000 1.194 207 D HN 0.188 nan 8.370 nan 0.000 0.441 208 F N 1.848 121.607 119.950 -0.319 0.000 2.477 208 F HA 0.243 4.796 4.527 0.043 0.000 0.335 208 F C -0.201 175.443 175.800 -0.260 0.000 1.130 208 F CA -0.826 57.011 58.000 -0.272 0.000 0.948 208 F CB 0.922 39.854 39.000 -0.113 0.000 1.154 208 F HN 0.302 nan 8.300 nan 0.000 0.439 209 H N 5.668 124.576 119.070 -0.270 0.000 3.008 209 H HA 0.209 4.791 4.556 0.043 0.000 0.268 209 H C 1.080 176.400 175.328 -0.014 0.000 1.323 209 H CA -0.492 55.495 56.048 -0.101 0.000 1.401 209 H CB 0.809 30.479 29.762 -0.153 0.000 1.556 209 H HN 0.560 nan 8.280 nan 0.000 0.502 210 V N 2.047 122.147 119.914 0.310 0.000 2.255 210 V HA -0.240 3.906 4.120 0.044 0.000 0.247 210 V C 0.951 177.163 176.094 0.196 0.000 1.051 210 V CA 2.098 64.593 62.300 0.324 0.000 1.018 210 V CB -0.322 31.650 31.823 0.248 0.000 0.641 210 V HN 0.868 nan 8.190 nan 0.000 0.445 211 D N -4.040 116.449 120.400 0.148 0.000 2.759 211 D HA 0.161 4.827 4.640 0.044 0.000 0.321 211 D C 0.549 176.893 176.300 0.074 0.000 1.267 211 D CA -0.680 53.378 54.000 0.098 0.000 0.933 211 D CB 0.726 41.576 40.800 0.084 0.000 1.431 211 D HN -0.132 nan 8.370 nan 0.000 0.504 212 Q N -1.225 118.599 119.800 0.040 0.000 2.234 212 Q HA -0.076 4.290 4.340 0.044 0.000 0.206 212 Q C 1.449 177.462 176.000 0.022 0.000 0.980 212 Q CA 1.986 57.796 55.803 0.012 0.000 0.869 212 Q CB 0.023 28.765 28.738 0.006 0.000 0.912 212 Q HN 0.465 nan 8.270 nan 0.000 0.436 213 V N -4.118 115.821 119.914 0.041 0.000 3.276 213 V HA 0.304 4.450 4.120 0.044 0.000 0.319 213 V C -0.110 176.020 176.094 0.060 0.000 1.427 213 V CA -0.272 62.054 62.300 0.043 0.000 1.102 213 V CB 1.182 33.024 31.823 0.032 0.000 1.020 213 V HN -0.096 nan 8.190 nan 0.000 0.456 214 T N 1.293 115.897 114.554 0.084 0.000 2.949 214 T HA 0.567 4.943 4.350 0.044 0.000 0.300 214 T C -0.369 174.411 174.700 0.133 0.000 0.988 214 T CA -0.088 62.069 62.100 0.096 0.000 0.993 214 T CB 1.699 70.623 68.868 0.093 0.000 0.984 214 T HN 0.362 nan 8.240 nan 0.000 0.442 215 T N 2.904 117.528 114.554 0.118 0.000 2.824 215 T HA 0.719 5.095 4.350 0.044 0.000 0.282 215 T C 0.141 174.890 174.700 0.082 0.000 0.993 215 T CA -0.706 61.462 62.100 0.114 0.000 0.967 215 T CB 1.406 70.345 68.868 0.118 0.000 0.960 215 T HN 0.604 nan 8.240 nan 0.000 0.441 216 V N 0.269 120.239 119.914 0.093 0.000 3.113 216 V HA 0.787 4.933 4.120 0.044 0.000 0.316 216 V C -0.826 175.293 176.094 0.042 0.000 1.125 216 V CA -1.238 61.095 62.300 0.055 0.000 1.026 216 V CB 1.795 33.638 31.823 0.034 0.000 1.080 216 V HN 0.507 nan 8.190 nan 0.000 0.444 217 K N 1.744 122.153 120.400 0.014 0.000 2.143 217 K HA 0.759 5.105 4.320 0.044 0.000 0.272 217 K C -0.502 176.093 176.600 -0.010 0.000 1.001 217 K CA -0.295 55.995 56.287 0.005 0.000 0.915 217 K CB 1.721 34.219 32.500 -0.002 0.000 1.047 217 K HN 1.219 nan 8.250 nan 0.000 0.458 218 V N -0.843 119.069 119.914 -0.004 0.000 2.971 218 V HA 0.557 4.703 4.120 0.044 0.000 0.309 218 V C -2.850 173.231 176.094 -0.023 0.000 1.130 218 V CA -2.743 59.541 62.300 -0.028 0.000 0.964 218 V CB 2.090 33.893 31.823 -0.034 0.000 1.029 218 V HN 0.446 nan 8.190 nan 0.000 0.427 219 P HA 0.410 nan 4.420 nan 0.000 0.276 219 P C -0.745 176.517 177.300 -0.064 0.000 1.264 219 P CA 0.011 63.085 63.100 -0.043 0.000 0.769 219 P CB 0.616 32.290 31.700 -0.044 0.000 0.840 220 M N 5.351 124.917 119.600 -0.057 0.000 2.088 220 M HA 0.329 4.836 4.480 0.044 0.000 0.346 220 M C -0.478 175.732 176.300 -0.150 0.000 1.111 220 M CA -0.307 54.946 55.300 -0.079 0.000 1.017 220 M CB 0.250 32.845 32.600 -0.009 0.000 1.568 220 M HN 0.230 nan 8.290 nan 0.000 0.445 221 M N 4.864 124.280 119.600 -0.307 0.000 2.228 221 M HA 0.402 4.909 4.480 0.044 0.000 0.326 221 M C -0.236 175.817 176.300 -0.412 0.000 1.122 221 M CA 0.024 55.052 55.300 -0.454 0.000 1.161 221 M CB 0.785 32.769 32.600 -1.027 0.000 1.437 221 M HN 0.600 nan 8.290 nan 0.000 0.465 222 K N 1.014 121.295 120.400 -0.198 0.000 2.532 222 K HA 0.804 5.150 4.320 0.044 0.000 0.265 222 K C -1.482 175.181 176.600 0.105 0.000 0.948 222 K CA -1.159 55.008 56.287 -0.200 0.000 0.842 222 K CB 2.726 34.874 32.500 -0.587 0.000 1.392 222 K HN 0.757 nan 8.250 nan 0.000 0.436 223 R N 1.647 122.179 120.500 0.053 0.000 2.594 223 R HA 0.335 4.701 4.340 0.044 0.000 0.265 223 R C -1.936 174.397 176.300 0.055 0.000 1.070 223 R CA -0.917 55.206 56.100 0.039 0.000 0.909 223 R CB 1.589 31.858 30.300 -0.051 0.000 1.243 223 R HN 0.673 nan 8.270 nan 0.000 0.455 224 L N 3.347 124.585 121.223 0.025 0.000 2.260 224 L HA 0.761 5.127 4.340 0.044 0.000 0.289 224 L C -0.542 176.322 176.870 -0.009 0.000 1.057 224 L CA 0.485 55.356 54.840 0.052 0.000 0.811 224 L CB 1.217 43.281 42.059 0.009 0.000 1.184 224 L HN 0.768 nan 8.230 nan 0.000 0.429 225 G N 4.742 113.545 108.800 0.005 0.000 2.708 225 G HA2 0.474 4.460 3.960 0.044 0.000 0.289 225 G HA3 0.474 4.460 3.960 0.044 0.000 0.289 225 G C -1.277 173.325 174.900 -0.496 0.000 1.416 225 G CA -0.945 43.876 45.100 -0.466 0.000 0.829 225 G HN 0.312 nan 8.290 nan 0.000 0.480 226 M N 1.063 120.315 119.600 -0.579 0.000 2.108 226 M HA 0.450 4.957 4.480 0.044 0.000 0.347 226 M C -1.363 174.625 176.300 -0.520 0.000 1.326 226 M CA -0.219 54.858 55.300 -0.373 0.000 1.126 226 M CB -0.181 32.285 32.600 -0.223 0.000 1.606 226 M HN 0.272 nan 8.290 nan 0.000 0.462 227 F N 1.498 121.406 119.950 -0.071 0.000 2.546 227 F HA 0.358 4.910 4.527 0.043 0.000 0.320 227 F C 0.934 176.712 175.800 -0.036 0.000 1.076 227 F CA -1.018 56.936 58.000 -0.076 0.000 0.928 227 F CB 1.056 39.989 39.000 -0.112 0.000 1.189 227 F HN 0.451 nan 8.300 nan 0.000 0.465 228 N N 3.460 122.258 118.700 0.162 0.000 2.421 228 N HA 0.236 5.002 4.740 0.044 0.000 0.260 228 N C -1.330 174.241 175.510 0.102 0.000 1.173 228 N CA 0.390 53.508 53.050 0.112 0.000 0.960 228 N CB -0.016 38.522 38.487 0.084 0.000 1.273 228 N HN 0.679 nan 8.380 nan 0.000 0.497 229 I N 2.590 123.234 120.570 0.123 0.000 2.607 229 I HA 0.250 4.446 4.170 0.044 0.000 0.290 229 I C -1.455 174.806 176.117 0.241 0.000 1.129 229 I CA -0.501 60.882 61.300 0.138 0.000 1.042 229 I CB 1.513 39.554 38.000 0.069 0.000 1.242 229 I HN 0.540 nan 8.210 nan 0.000 0.421 230 Q N 6.228 126.190 119.800 0.271 0.000 2.482 230 Q HA 0.397 4.763 4.340 0.044 0.000 0.286 230 Q C -1.732 174.291 176.000 0.038 0.000 1.007 230 Q CA -0.962 54.969 55.803 0.213 0.000 0.801 230 Q CB 1.915 30.715 28.738 0.104 0.000 1.455 230 Q HN 0.625 nan 8.270 nan 0.000 0.398 231 H N 1.135 119.929 119.070 -0.461 0.000 2.594 231 H HA 0.573 5.156 4.556 0.045 0.000 0.304 231 H C -1.367 173.783 175.328 -0.296 0.000 1.068 231 H CA 0.086 55.694 56.048 -0.734 0.000 1.308 231 H CB 1.338 30.298 29.762 -1.337 0.000 1.409 231 H HN 0.743 nan 8.280 nan 0.000 0.460 232 A N 4.642 127.196 122.820 -0.442 0.000 2.279 232 A HA 0.412 4.758 4.320 0.044 0.000 0.306 232 A C 1.483 178.998 177.584 -0.114 0.000 1.300 232 A CA 0.011 51.985 52.037 -0.106 0.000 0.925 232 A CB 0.157 19.238 19.000 0.136 0.000 1.152 232 A HN 1.001 nan 8.150 nan 0.000 0.544 233 K N 2.221 122.623 120.400 0.005 0.000 2.077 233 K HA -0.229 4.118 4.320 0.044 0.000 0.213 233 K C 2.141 178.774 176.600 0.054 0.000 1.051 233 K CA 2.960 59.270 56.287 0.038 0.000 0.929 233 K CB -1.424 31.100 32.500 0.040 0.000 0.715 233 K HN 1.173 nan 8.250 nan 0.000 0.451 234 K N 0.576 121.009 120.400 0.056 0.000 2.280 234 K HA 0.205 4.551 4.320 0.044 0.000 0.202 234 K C 2.126 178.774 176.600 0.081 0.000 1.047 234 K CA 1.541 57.867 56.287 0.065 0.000 0.942 234 K CB -0.407 32.099 32.500 0.011 0.000 0.739 234 K HN 0.523 nan 8.250 nan 0.000 0.457 235 L N -0.215 121.042 121.223 0.057 0.000 2.664 235 L HA 0.142 4.508 4.340 0.044 0.000 0.233 235 L C 0.229 177.153 176.870 0.090 0.000 1.113 235 L CA -0.028 54.819 54.840 0.013 0.000 0.896 235 L CB 0.184 42.250 42.059 0.012 0.000 1.163 235 L HN 0.220 nan 8.230 nan 0.000 0.497 236 S N 0.676 116.413 115.700 0.061 0.000 3.559 236 S HA -0.165 4.331 4.470 0.044 0.000 0.369 236 S C 0.141 174.692 174.600 -0.081 0.000 0.987 236 S CA 0.597 58.814 58.200 0.029 0.000 1.187 236 S CB -1.488 61.779 63.200 0.112 0.000 0.914 236 S HN 0.517 nan 8.310 nan 0.000 0.480 237 S N -0.949 114.527 115.700 -0.374 0.000 2.556 237 S HA 0.563 5.060 4.470 0.044 0.000 0.271 237 S C -0.549 173.746 174.600 -0.509 0.000 1.135 237 S CA -1.038 57.021 58.200 -0.234 0.000 0.858 237 S CB 0.850 64.075 63.200 0.041 0.000 1.114 237 S HN 0.455 nan 8.310 nan 0.000 0.468 238 W N 1.516 122.734 121.300 -0.136 0.000 2.190 238 W HA 0.501 5.186 4.660 0.043 0.000 0.330 238 W C -0.427 175.994 176.519 -0.162 0.000 1.299 238 W CA -0.141 57.146 57.345 -0.097 0.000 1.215 238 W CB 0.598 30.058 29.460 -0.001 0.000 1.147 238 W HN 0.286 nan 8.180 nan 0.000 0.563 239 V N 5.410 125.326 119.914 0.003 0.000 2.483 239 V HA 0.376 4.522 4.120 0.044 0.000 0.297 239 V C -0.964 174.982 176.094 -0.246 0.000 1.027 239 V CA -1.012 61.082 62.300 -0.343 0.000 0.855 239 V CB 1.232 32.572 31.823 -0.805 0.000 0.995 239 V HN 0.309 nan 8.190 nan 0.000 0.424 240 L N 6.505 127.577 121.223 -0.253 0.000 2.356 240 L HA 0.750 5.116 4.340 0.044 0.000 0.277 240 L C -1.234 175.580 176.870 -0.094 0.000 0.996 240 L CA -0.221 54.533 54.840 -0.143 0.000 0.822 240 L CB 1.591 43.548 42.059 -0.169 0.000 1.256 240 L HN 0.483 nan 8.230 nan 0.000 0.413 241 L N 6.108 127.312 121.223 -0.032 0.000 2.275 241 L HA 0.559 4.926 4.340 0.044 0.000 0.288 241 L C -0.274 176.654 176.870 0.096 0.000 1.046 241 L CA 0.031 54.892 54.840 0.035 0.000 0.805 241 L CB 1.485 43.569 42.059 0.042 0.000 1.193 241 L HN 0.569 nan 8.230 nan 0.000 0.426 242 M N 3.439 123.119 119.600 0.133 0.000 2.023 242 M HA 0.295 4.801 4.480 0.044 0.000 0.325 242 M C -0.295 176.049 176.300 0.074 0.000 0.963 242 M CA -0.964 54.395 55.300 0.098 0.000 0.928 242 M CB 1.158 33.800 32.600 0.070 0.000 1.429 242 M HN 0.361 nan 8.290 nan 0.000 0.404 243 K N 2.650 123.094 120.400 0.074 0.000 2.350 243 K HA 0.264 4.610 4.320 0.044 0.000 0.279 243 K C -1.312 175.330 176.600 0.070 0.000 1.027 243 K CA 0.309 56.650 56.287 0.090 0.000 0.969 243 K CB 0.486 33.041 32.500 0.092 0.000 0.954 243 K HN 0.316 nan 8.250 nan 0.000 0.474 244 Y N 2.813 123.282 120.300 0.282 0.000 2.316 244 Y HA 0.218 4.794 4.550 0.042 0.000 0.324 244 Y C 0.209 176.181 175.900 0.120 0.000 1.267 244 Y CA -1.103 57.119 58.100 0.203 0.000 1.311 244 Y CB 0.569 39.114 38.460 0.143 0.000 1.267 244 Y HN 0.288 nan 8.280 nan 0.000 0.516 245 L N 2.301 123.670 121.223 0.244 0.000 2.499 245 L HA 0.228 4.594 4.340 0.044 0.000 0.273 245 L C 0.848 177.785 176.870 0.112 0.000 1.195 245 L CA 0.842 55.763 54.840 0.134 0.000 0.882 245 L CB -0.856 41.254 42.059 0.085 0.000 1.133 245 L HN 0.923 nan 8.230 nan 0.000 0.483 246 G N 3.861 112.713 108.800 0.087 0.000 2.632 246 G HA2 -0.251 3.735 3.960 0.044 0.000 0.224 246 G HA3 -0.251 3.735 3.960 0.044 0.000 0.224 246 G C 0.121 175.085 174.900 0.106 0.000 1.341 246 G CA -0.006 45.134 45.100 0.067 0.000 0.880 246 G HN 0.930 nan 8.290 nan 0.000 0.566 247 N N 1.235 119.985 118.700 0.084 0.000 3.250 247 N HA 0.555 5.321 4.740 0.044 0.000 0.307 247 N C 0.048 175.656 175.510 0.163 0.000 1.355 247 N CA 0.731 53.846 53.050 0.107 0.000 1.192 247 N CB 0.477 39.010 38.487 0.077 0.000 1.478 247 N HN 1.789 nan 8.380 nan 0.000 0.543 248 A N -0.222 122.747 122.820 0.248 0.000 2.612 248 A HA 0.765 5.111 4.320 0.044 0.000 0.293 248 A C -0.955 176.930 177.584 0.503 0.000 1.075 248 A CA -0.566 51.688 52.037 0.361 0.000 0.680 248 A CB 1.541 20.799 19.000 0.430 0.000 1.279 248 A HN 0.184 nan 8.150 nan 0.000 0.411 249 T N 0.605 115.419 114.554 0.433 0.000 2.909 249 T HA 0.723 5.099 4.350 0.044 0.000 0.299 249 T C -0.357 174.546 174.700 0.339 0.000 1.073 249 T CA 0.204 62.515 62.100 0.352 0.000 0.999 249 T CB 1.770 70.759 68.868 0.202 0.000 1.098 249 T HN 1.638 nan 8.240 nan 0.000 0.477 250 A N 2.627 125.610 122.820 0.271 0.000 2.305 250 A HA 0.869 5.215 4.320 0.044 0.000 0.322 250 A C -0.627 176.958 177.584 0.001 0.000 1.187 250 A CA -0.658 51.468 52.037 0.147 0.000 0.825 250 A CB 0.229 19.384 19.000 0.258 0.000 1.164 250 A HN 0.816 nan 8.150 nan 0.000 0.498 251 I N 1.820 122.287 120.570 -0.173 0.000 2.389 251 I HA 0.399 4.595 4.170 0.044 0.000 0.288 251 I C -1.264 174.548 176.117 -0.508 0.000 0.999 251 I CA -0.121 61.024 61.300 -0.259 0.000 1.129 251 I CB 1.489 39.348 38.000 -0.235 0.000 1.288 251 I HN 0.542 nan 8.210 nan 0.000 0.444 252 F N 5.475 125.186 119.950 -0.399 0.000 2.469 252 F HA 0.558 5.113 4.527 0.046 0.000 0.332 252 F C -0.472 175.001 175.800 -0.546 0.000 1.103 252 F CA -0.531 57.301 58.000 -0.281 0.000 0.979 252 F CB 1.419 40.337 39.000 -0.138 0.000 1.137 252 F HN 0.162 nan 8.300 nan 0.000 0.463 253 F N 3.980 124.024 119.950 0.156 0.000 2.427 253 F HA 0.465 5.017 4.527 0.041 0.000 0.348 253 F C -0.615 175.257 175.800 0.120 0.000 1.125 253 F CA -0.872 57.176 58.000 0.080 0.000 0.989 253 F CB 1.471 40.480 39.000 0.015 0.000 1.165 253 F HN 0.149 nan 8.300 nan 0.000 0.442 254 L N 7.520 128.906 121.223 0.271 0.000 2.277 254 L HA 0.585 4.951 4.340 0.044 0.000 0.284 254 L C -2.432 174.575 176.870 0.228 0.000 1.028 254 L CA -2.464 52.517 54.840 0.235 0.000 0.835 254 L CB 0.602 42.786 42.059 0.209 0.000 1.215 254 L HN 0.200 nan 8.230 nan 0.000 0.425 255 P HA 0.147 nan 4.420 nan 0.000 0.275 255 P C -0.829 176.561 177.300 0.150 0.000 1.228 255 P CA -0.315 62.872 63.100 0.145 0.000 0.786 255 P CB 0.866 32.639 31.700 0.122 0.000 0.927 256 D N 0.677 121.167 120.400 0.149 0.000 2.354 256 D HA 0.007 4.673 4.640 0.044 0.000 0.238 256 D C 0.521 176.874 176.300 0.089 0.000 1.250 256 D CA 0.157 54.243 54.000 0.144 0.000 0.911 256 D CB 0.187 41.073 40.800 0.144 0.000 1.163 256 D HN 0.442 nan 8.370 nan 0.000 0.456 257 E N -0.599 119.638 120.200 0.061 0.000 2.480 257 E HA 0.205 4.581 4.350 0.044 0.000 0.258 257 E C 0.982 177.601 176.600 0.030 0.000 0.984 257 E CA 0.810 57.229 56.400 0.033 0.000 0.930 257 E CB -0.100 29.606 29.700 0.010 0.000 0.936 257 E HN 0.590 nan 8.360 nan 0.000 0.466 258 G N 4.567 113.386 108.800 0.032 0.000 2.179 258 G HA2 -0.281 3.705 3.960 0.044 0.000 0.260 258 G HA3 -0.281 3.705 3.960 0.044 0.000 0.260 258 G C 0.690 175.616 174.900 0.043 0.000 0.977 258 G CA 0.485 45.602 45.100 0.029 0.000 0.641 258 G HN 0.518 nan 8.290 nan 0.000 0.533 259 K N -0.307 120.131 120.400 0.064 0.000 2.373 259 K HA 0.395 4.741 4.320 0.044 0.000 0.202 259 K C 2.021 178.694 176.600 0.123 0.000 1.025 259 K CA 0.224 56.569 56.287 0.097 0.000 1.115 259 K CB 0.317 32.877 32.500 0.101 0.000 0.858 259 K HN 0.425 nan 8.250 nan 0.000 0.525 260 L N 2.328 123.610 121.223 0.098 0.000 2.012 260 L HA -0.289 4.077 4.340 0.044 0.000 0.210 260 L C 2.506 179.425 176.870 0.082 0.000 1.073 260 L CA 2.800 57.697 54.840 0.094 0.000 0.748 260 L CB -0.934 41.186 42.059 0.100 0.000 0.891 260 L HN 0.298 nan 8.230 nan 0.000 0.431 261 Q N -1.230 118.623 119.800 0.088 0.000 2.170 261 Q HA -0.291 4.075 4.340 0.044 0.000 0.203 261 Q C 2.222 178.264 176.000 0.070 0.000 0.976 261 Q CA 1.991 57.839 55.803 0.074 0.000 0.858 261 Q CB -1.590 27.194 28.738 0.077 0.000 0.907 261 Q HN 0.859 nan 8.270 nan 0.000 0.433 262 H N -0.048 119.021 119.070 -0.001 0.000 2.321 262 H HA -0.034 4.549 4.556 0.045 0.000 0.300 262 H C 2.016 177.313 175.328 -0.052 0.000 1.087 262 H CA 1.823 57.859 56.048 -0.020 0.000 1.319 262 H CB -0.226 29.528 29.762 -0.013 0.000 1.379 262 H HN 0.440 nan 8.280 nan 0.000 0.501 263 L N 1.005 122.164 121.223 -0.106 0.000 1.989 263 L HA -0.170 4.196 4.340 0.044 0.000 0.211 263 L C 2.006 178.706 176.870 -0.283 0.000 1.071 263 L CA 2.195 56.904 54.840 -0.219 0.000 0.749 263 L CB -0.785 41.219 42.059 -0.093 0.000 0.890 263 L HN 0.430 nan 8.230 nan 0.000 0.431 264 E N -0.537 119.568 120.200 -0.158 0.000 2.118 264 E HA -0.281 4.095 4.350 0.044 0.000 0.195 264 E C 1.960 178.463 176.600 -0.161 0.000 0.992 264 E CA 1.516 57.847 56.400 -0.116 0.000 0.804 264 E CB -0.300 29.454 29.700 0.090 0.000 0.741 264 E HN 0.610 nan 8.360 nan 0.000 0.458 265 N N 0.233 118.837 118.700 -0.161 0.000 2.300 265 N HA -0.114 4.652 4.740 0.044 0.000 0.179 265 N C 1.321 176.687 175.510 -0.240 0.000 1.016 265 N CA 0.786 53.744 53.050 -0.153 0.000 0.876 265 N CB 0.325 38.764 38.487 -0.080 0.000 0.979 265 N HN 0.012 nan 8.380 nan 0.000 0.432 266 E N -0.194 119.793 120.200 -0.355 0.000 2.474 266 E HA 0.105 4.481 4.350 0.044 0.000 0.194 266 E C -0.040 176.321 176.600 -0.399 0.000 1.041 266 E CA -0.089 56.092 56.400 -0.366 0.000 0.874 266 E CB 0.151 29.568 29.700 -0.472 0.000 0.914 266 E HN 0.413 nan 8.360 nan 0.000 0.498 267 L N 2.046 122.939 121.223 -0.549 0.000 2.499 267 L HA 0.048 4.414 4.340 0.044 0.000 0.273 267 L C 0.869 177.202 176.870 -0.894 0.000 1.195 267 L CA 0.379 54.743 54.840 -0.794 0.000 0.882 267 L CB 0.171 41.517 42.059 -1.189 0.000 1.133 267 L HN 0.005 nan 8.230 nan 0.000 0.483 268 T N -2.674 111.511 114.554 -0.614 0.000 2.865 268 T HA 0.218 4.595 4.350 0.044 0.000 0.294 268 T C 0.578 175.331 174.700 0.088 0.000 1.119 268 T CA -0.699 61.237 62.100 -0.274 0.000 1.007 268 T CB 1.396 70.195 68.868 -0.114 0.000 1.225 268 T HN 0.569 nan 8.240 nan 0.000 0.515 269 H N 0.393 119.609 119.070 0.242 0.000 2.353 269 H HA -0.021 4.563 4.556 0.047 0.000 0.300 269 H C 1.392 176.771 175.328 0.085 0.000 1.090 269 H CA 2.309 58.500 56.048 0.238 0.000 1.327 269 H CB -0.359 29.494 29.762 0.152 0.000 1.383 269 H HN 0.665 nan 8.280 nan 0.000 0.508 270 D N -0.114 120.242 120.400 -0.073 0.000 2.149 270 D HA -0.129 4.538 4.640 0.044 0.000 0.198 270 D C 2.382 178.553 176.300 -0.214 0.000 0.990 270 D CA 1.256 55.149 54.000 -0.179 0.000 0.839 270 D CB -0.212 40.528 40.800 -0.100 0.000 0.948 270 D HN 0.472 nan 8.370 nan 0.000 0.460 271 I N 0.556 121.011 120.570 -0.192 0.000 2.252 271 I HA -0.219 3.978 4.170 0.044 0.000 0.245 271 I C 2.077 178.007 176.117 -0.311 0.000 1.102 271 I CA 0.447 61.557 61.300 -0.317 0.000 1.385 271 I CB -0.027 37.823 38.000 -0.251 0.000 1.064 271 I HN -0.024 nan 8.210 nan 0.000 0.414 272 I N 0.552 121.118 120.570 -0.006 0.000 2.226 272 I HA -0.251 3.946 4.170 0.044 0.000 0.245 272 I C 2.603 178.755 176.117 0.059 0.000 1.100 272 I CA 1.749 63.170 61.300 0.200 0.000 1.374 272 I CB -1.819 36.373 38.000 0.319 0.000 1.057 272 I HN 0.237 nan 8.210 nan 0.000 0.413 273 T N 1.256 115.735 114.554 -0.125 0.000 2.708 273 T HA -0.204 4.172 4.350 0.044 0.000 0.266 273 T C 2.278 176.922 174.700 -0.092 0.000 1.037 273 T CA 2.525 64.539 62.100 -0.143 0.000 1.146 273 T CB -0.423 68.266 68.868 -0.298 0.000 0.865 273 T HN 0.526 nan 8.240 nan 0.000 0.435 274 K N 1.039 121.329 120.400 -0.184 0.000 2.032 274 K HA -0.087 4.259 4.320 0.044 0.000 0.209 274 K C 1.901 178.447 176.600 -0.090 0.000 1.048 274 K CA 1.838 58.012 56.287 -0.187 0.000 0.927 274 K CB -1.512 30.797 32.500 -0.318 0.000 0.712 274 K HN 0.374 nan 8.250 nan 0.000 0.441 275 F N 0.607 120.572 119.950 0.025 0.000 2.134 275 F HA -0.021 4.533 4.527 0.045 0.000 0.299 275 F C 2.085 177.906 175.800 0.036 0.000 1.097 275 F CA 0.691 58.713 58.000 0.037 0.000 1.264 275 F CB -0.687 38.347 39.000 0.056 0.000 1.001 275 F HN -0.007 nan 8.300 nan 0.000 0.479 276 L N -0.140 121.219 121.223 0.226 0.000 2.275 276 L HA -0.137 4.229 4.340 0.044 0.000 0.215 276 L C 2.054 178.986 176.870 0.102 0.000 1.119 276 L CA 1.382 56.309 54.840 0.147 0.000 0.790 276 L CB -1.218 40.913 42.059 0.121 0.000 0.919 276 L HN 0.223 nan 8.230 nan 0.000 0.443 277 E N -0.955 119.292 120.200 0.078 0.000 2.385 277 E HA -0.070 4.307 4.350 0.044 0.000 0.194 277 E C 0.605 177.241 176.600 0.060 0.000 1.013 277 E CA -0.177 56.254 56.400 0.052 0.000 0.866 277 E CB 0.087 29.800 29.700 0.021 0.000 0.832 277 E HN 0.397 nan 8.360 nan 0.000 0.500 278 N N 0.448 119.199 118.700 0.086 0.000 2.470 278 N HA -0.004 4.762 4.740 0.044 0.000 0.268 278 N C 0.489 176.047 175.510 0.080 0.000 1.136 278 N CA 0.701 53.803 53.050 0.086 0.000 0.961 278 N CB 1.111 39.669 38.487 0.118 0.000 1.067 278 N HN 0.031 nan 8.380 nan 0.000 0.468 279 E N 2.604 122.840 120.200 0.060 0.000 2.340 279 E HA -0.021 4.355 4.350 0.044 0.000 0.194 279 E C 0.088 176.716 176.600 0.047 0.000 0.996 279 E CA 0.302 56.732 56.400 0.050 0.000 0.869 279 E CB -0.493 29.229 29.700 0.037 0.000 0.835 279 E HN 0.786 nan 8.360 nan 0.000 0.493 280 D N 0.448 120.880 120.400 0.053 0.000 2.506 280 D HA 0.122 4.788 4.640 0.044 0.000 0.234 280 D C -0.010 176.322 176.300 0.054 0.000 1.143 280 D CA 0.628 54.658 54.000 0.050 0.000 0.871 280 D CB 0.565 41.400 40.800 0.058 0.000 1.190 280 D HN 0.241 nan 8.370 nan 0.000 0.459 281 R N 1.129 121.653 120.500 0.040 0.000 2.807 281 R HA 0.574 4.940 4.340 0.044 0.000 0.276 281 R C -0.196 176.129 176.300 0.041 0.000 0.979 281 R CA -0.895 55.227 56.100 0.037 0.000 0.928 281 R CB 2.539 32.835 30.300 -0.007 0.000 1.191 281 R HN 0.498 nan 8.270 nan 0.000 0.471 282 R N -0.650 119.886 120.500 0.060 0.000 2.740 282 R HA 0.393 4.759 4.340 0.044 0.000 0.273 282 R C -1.053 175.287 176.300 0.067 0.000 0.998 282 R CA -0.746 55.392 56.100 0.063 0.000 0.900 282 R CB 1.823 32.178 30.300 0.091 0.000 1.223 282 R HN 0.458 nan 8.270 nan 0.000 0.466 283 S N 0.630 116.357 115.700 0.044 0.000 2.533 283 S HA 0.520 5.017 4.470 0.044 0.000 0.282 283 S C -0.580 174.071 174.600 0.086 0.000 1.304 283 S CA 0.358 58.582 58.200 0.039 0.000 1.063 283 S CB 0.219 63.430 63.200 0.019 0.000 0.881 283 S HN 0.738 nan 8.310 nan 0.000 0.493 284 A N 3.596 126.505 122.820 0.149 0.000 2.574 284 A HA 0.632 4.978 4.320 0.044 0.000 0.297 284 A C -0.532 177.119 177.584 0.113 0.000 1.062 284 A CA -0.653 51.441 52.037 0.095 0.000 0.686 284 A CB 1.594 20.622 19.000 0.047 0.000 1.285 284 A HN 0.747 nan 8.150 nan 0.000 0.403 285 S N 1.043 116.751 115.700 0.014 0.000 2.399 285 S HA 0.485 4.982 4.470 0.044 0.000 0.301 285 S C -0.555 174.027 174.600 -0.030 0.000 1.093 285 S CA -0.383 57.837 58.200 0.033 0.000 1.077 285 S CB -0.516 62.739 63.200 0.092 0.000 0.980 285 S HN 1.139 nan 8.310 nan 0.000 0.494 286 L N 7.055 128.182 121.223 -0.160 0.000 2.292 286 L HA 0.530 4.896 4.340 0.044 0.000 0.284 286 L C -0.682 176.063 176.870 -0.208 0.000 1.065 286 L CA 0.097 54.755 54.840 -0.304 0.000 0.806 286 L CB 0.794 42.412 42.059 -0.735 0.000 1.175 286 L HN 0.673 nan 8.230 nan 0.000 0.431 287 H N 6.188 125.113 119.070 -0.240 0.000 2.589 287 H HA 0.516 5.098 4.556 0.043 0.000 0.335 287 H C -1.365 173.803 175.328 -0.268 0.000 1.019 287 H CA -0.774 55.152 56.048 -0.203 0.000 1.213 287 H CB 2.149 31.814 29.762 -0.161 0.000 1.472 287 H HN 0.491 nan 8.280 nan 0.000 0.508 288 L N 6.222 127.273 121.223 -0.287 0.000 2.436 288 L HA 0.447 4.813 4.340 0.044 0.000 0.268 288 L C -2.715 173.969 176.870 -0.309 0.000 0.974 288 L CA -1.861 52.771 54.840 -0.346 0.000 0.826 288 L CB 2.428 44.167 42.059 -0.532 0.000 1.291 288 L HN 0.350 nan 8.230 nan 0.000 0.406 289 P HA 0.167 nan 4.420 nan 0.000 0.279 289 P C -1.473 175.756 177.300 -0.117 0.000 1.239 289 P CA -0.508 62.532 63.100 -0.099 0.000 0.789 289 P CB 0.987 32.683 31.700 -0.006 0.000 0.933 290 K N 3.302 123.635 120.400 -0.112 0.000 2.270 290 K HA 0.391 4.738 4.320 0.044 0.000 0.276 290 K C -0.426 176.143 176.600 -0.052 0.000 1.023 290 K CA -0.304 55.947 56.287 -0.061 0.000 0.955 290 K CB -0.039 32.428 32.500 -0.055 0.000 0.975 290 K HN 0.462 nan 8.250 nan 0.000 0.471 291 L N -0.486 120.721 121.223 -0.028 0.000 2.671 291 L HA 0.556 4.922 4.340 0.044 0.000 0.259 291 L C -1.168 175.675 176.870 -0.045 0.000 1.021 291 L CA -0.763 54.044 54.840 -0.054 0.000 0.871 291 L CB 1.902 43.914 42.059 -0.078 0.000 1.472 291 L HN 0.446 nan 8.230 nan 0.000 0.410 292 S N 1.012 116.676 115.700 -0.061 0.000 2.677 292 S HA 0.893 5.389 4.470 0.044 0.000 0.283 292 S C -0.874 173.683 174.600 -0.071 0.000 1.159 292 S CA -0.502 57.661 58.200 -0.062 0.000 1.001 292 S CB 0.671 63.850 63.200 -0.035 0.000 1.032 292 S HN 0.994 nan 8.310 nan 0.000 0.487 293 I N 1.144 121.654 120.570 -0.099 0.000 3.042 293 I HA 0.836 5.032 4.170 0.044 0.000 0.310 293 I C -0.952 175.146 176.117 -0.031 0.000 1.117 293 I CA -0.663 60.599 61.300 -0.063 0.000 1.003 293 I CB 2.498 40.465 38.000 -0.054 0.000 1.228 293 I HN 0.407 nan 8.210 nan 0.000 0.443 294 T N 2.025 116.603 114.554 0.041 0.000 2.912 294 T HA 0.681 5.058 4.350 0.044 0.000 0.299 294 T C -0.328 174.447 174.700 0.125 0.000 1.052 294 T CA -0.649 61.509 62.100 0.097 0.000 0.996 294 T CB 1.789 70.683 68.868 0.044 0.000 1.070 294 T HN 1.030 nan 8.240 nan 0.000 0.465 295 G N 1.176 110.092 108.800 0.194 0.000 2.415 295 G HA2 0.602 4.588 3.960 0.044 0.000 0.327 295 G HA3 0.602 4.588 3.960 0.044 0.000 0.327 295 G C -0.819 173.857 174.900 -0.374 0.000 1.182 295 G CA -0.484 44.570 45.100 -0.078 0.000 0.924 295 G HN 0.632 nan 8.290 nan 0.000 0.470 296 T N 1.489 115.637 114.554 -0.677 0.000 2.812 296 T HA 0.547 4.923 4.350 0.044 0.000 0.282 296 T C -1.377 172.929 174.700 -0.657 0.000 0.990 296 T CA -0.094 61.730 62.100 -0.460 0.000 0.960 296 T CB 0.842 69.600 68.868 -0.183 0.000 0.948 296 T HN 0.410 nan 8.240 nan 0.000 0.438 297 Y N 0.807 121.178 120.300 0.118 0.000 2.421 297 Y HA 0.347 4.924 4.550 0.045 0.000 0.339 297 Y C 0.026 175.973 175.900 0.078 0.000 0.996 297 Y CA -1.257 56.891 58.100 0.080 0.000 1.046 297 Y CB 1.460 39.958 38.460 0.062 0.000 1.226 297 Y HN 0.501 nan 8.280 nan 0.000 0.445 298 D N 3.720 124.230 120.400 0.184 0.000 2.336 298 D HA 0.145 4.812 4.640 0.044 0.000 0.249 298 D C 0.435 176.784 176.300 0.082 0.000 1.213 298 D CA 0.230 54.297 54.000 0.111 0.000 0.870 298 D CB 1.112 41.937 40.800 0.041 0.000 1.076 298 D HN 0.728 nan 8.370 nan 0.000 0.483 299 L N 3.113 124.396 121.223 0.101 0.000 2.554 299 L HA -0.101 4.265 4.340 0.044 0.000 0.226 299 L C 2.503 179.307 176.870 -0.111 0.000 1.137 299 L CA -0.061 54.792 54.840 0.022 0.000 0.863 299 L CB -0.108 42.011 42.059 0.100 0.000 0.985 299 L HN 0.181 nan 8.230 nan 0.000 0.451 300 K N -0.359 119.899 120.400 -0.237 0.000 2.001 300 K HA -0.226 4.120 4.320 0.044 0.000 0.214 300 K C 2.379 178.744 176.600 -0.391 0.000 1.050 300 K CA 1.673 57.592 56.287 -0.614 0.000 0.934 300 K CB -0.998 31.043 32.500 -0.765 0.000 0.718 300 K HN 0.446 nan 8.250 nan 0.000 0.443 301 S N 0.632 116.192 115.700 -0.233 0.000 2.356 301 S HA -0.161 4.335 4.470 0.044 0.000 0.223 301 S C 2.142 176.662 174.600 -0.134 0.000 1.032 301 S CA 1.759 59.864 58.200 -0.159 0.000 1.005 301 S CB -0.588 62.547 63.200 -0.109 0.000 0.867 301 S HN 0.391 nan 8.310 nan 0.000 0.449 302 V N 0.563 120.393 119.914 -0.140 0.000 2.358 302 V HA -0.011 4.135 4.120 0.044 0.000 0.246 302 V C 2.325 178.343 176.094 -0.128 0.000 1.047 302 V CA 1.760 63.973 62.300 -0.145 0.000 1.035 302 V CB -1.158 30.538 31.823 -0.211 0.000 0.658 302 V HN 0.512 nan 8.190 nan 0.000 0.452 303 L N 1.284 122.430 121.223 -0.128 0.000 2.201 303 L HA 0.090 4.457 4.340 0.044 0.000 0.212 303 L C 2.853 179.707 176.870 -0.028 0.000 1.105 303 L CA 1.353 56.144 54.840 -0.081 0.000 0.775 303 L CB -1.206 40.790 42.059 -0.106 0.000 0.913 303 L HN 0.493 nan 8.230 nan 0.000 0.440 304 G N -0.683 108.085 108.800 -0.054 0.000 2.442 304 G HA2 -0.238 3.748 3.960 0.044 0.000 0.219 304 G HA3 -0.238 3.748 3.960 0.044 0.000 0.219 304 G C 1.510 176.400 174.900 -0.017 0.000 1.141 304 G CA 0.239 45.327 45.100 -0.021 0.000 0.763 304 G HN 0.286 nan 8.290 nan 0.000 0.554 305 Q N -0.043 119.734 119.800 -0.037 0.000 2.226 305 Q HA 0.074 4.440 4.340 0.044 0.000 0.204 305 Q C 2.465 178.459 176.000 -0.009 0.000 0.975 305 Q CA 0.592 56.379 55.803 -0.026 0.000 0.866 305 Q CB -0.168 28.547 28.738 -0.037 0.000 0.915 305 Q HN 0.520 nan 8.270 nan 0.000 0.440 306 L N -0.941 120.279 121.223 -0.006 0.000 2.591 306 L HA 0.145 4.511 4.340 0.044 0.000 0.228 306 L C 1.107 177.994 176.870 0.028 0.000 1.133 306 L CA 0.529 55.381 54.840 0.020 0.000 0.880 306 L CB -0.114 41.974 42.059 0.048 0.000 1.033 306 L HN 0.314 nan 8.230 nan 0.000 0.450 307 G N 0.723 109.538 108.800 0.026 0.000 2.179 307 G HA2 -0.234 3.752 3.960 0.044 0.000 0.220 307 G HA3 -0.234 3.752 3.960 0.044 0.000 0.220 307 G C 0.197 175.129 174.900 0.053 0.000 0.990 307 G CA -0.486 44.635 45.100 0.035 0.000 0.646 307 G HN 0.264 nan 8.290 nan 0.000 0.517 308 I N 2.867 123.477 120.570 0.067 0.000 2.276 308 I HA 0.342 4.538 4.170 0.044 0.000 0.290 308 I C 1.504 177.761 176.117 0.233 0.000 1.109 308 I CA 0.507 61.877 61.300 0.116 0.000 1.229 308 I CB 0.701 38.749 38.000 0.079 0.000 1.452 308 I HN 0.290 nan 8.210 nan 0.000 0.497 309 T N 0.335 115.008 114.554 0.199 0.000 3.176 309 T HA 0.058 4.434 4.350 0.044 0.000 0.259 309 T C 1.654 176.494 174.700 0.234 0.000 0.978 309 T CA -0.212 62.032 62.100 0.240 0.000 1.050 309 T CB 0.045 68.984 68.868 0.119 0.000 1.136 309 T HN 0.333 nan 8.240 nan 0.000 0.465 310 K N 0.915 121.392 120.400 0.129 0.000 2.097 310 K HA 0.056 4.402 4.320 0.044 0.000 0.206 310 K C 2.137 178.771 176.600 0.057 0.000 1.049 310 K CA 1.098 57.437 56.287 0.086 0.000 0.933 310 K CB -0.485 32.047 32.500 0.054 0.000 0.717 310 K HN 0.208 nan 8.250 nan 0.000 0.442 311 V N 0.577 120.489 119.914 -0.004 0.000 2.720 311 V HA -0.176 3.970 4.120 0.044 0.000 0.256 311 V C 1.094 177.060 176.094 -0.214 0.000 1.082 311 V CA 1.571 63.783 62.300 -0.146 0.000 1.101 311 V CB -0.377 31.300 31.823 -0.242 0.000 0.693 311 V HN 0.297 nan 8.190 nan 0.000 0.479 312 F N 0.203 120.186 119.950 0.055 0.000 2.765 312 F HA 0.231 4.784 4.527 0.043 0.000 0.302 312 F C 1.463 177.270 175.800 0.012 0.000 1.111 312 F CA 0.402 58.424 58.000 0.037 0.000 1.359 312 F CB -0.043 38.985 39.000 0.047 0.000 1.097 312 F HN 0.253 nan 8.300 nan 0.000 0.577 313 S N 0.165 115.961 115.700 0.161 0.000 2.745 313 S HA 0.182 4.678 4.470 0.044 0.000 0.292 313 S C 0.819 175.449 174.600 0.050 0.000 1.133 313 S CA -0.617 57.643 58.200 0.100 0.000 0.998 313 S CB 0.918 64.170 63.200 0.087 0.000 1.087 313 S HN 0.267 nan 8.310 nan 0.000 0.551 314 N N -0.370 118.351 118.700 0.034 0.000 2.434 314 N HA 0.136 4.902 4.740 0.044 0.000 0.196 314 N C 0.931 176.448 175.510 0.011 0.000 1.183 314 N CA 0.440 53.499 53.050 0.015 0.000 0.849 314 N CB -0.548 37.944 38.487 0.010 0.000 0.992 314 N HN 0.753 nan 8.380 nan 0.000 0.460 315 G N -1.068 107.743 108.800 0.018 0.000 3.088 315 G HA2 0.360 4.346 3.960 0.044 0.000 0.217 315 G HA3 0.360 4.346 3.960 0.044 0.000 0.217 315 G C 0.395 175.300 174.900 0.008 0.000 1.159 315 G CA 0.065 45.173 45.100 0.013 0.000 0.760 315 G HN 0.550 nan 8.290 nan 0.000 0.550 316 A N 0.712 123.534 122.820 0.004 0.000 2.565 316 A HA 0.339 4.685 4.320 0.044 0.000 0.237 316 A C -0.234 177.338 177.584 -0.019 0.000 1.053 316 A CA 0.152 52.183 52.037 -0.010 0.000 0.755 316 A CB 0.307 19.288 19.000 -0.031 0.000 0.980 316 A HN 0.125 nan 8.150 nan 0.000 0.506 317 D N 2.679 123.068 120.400 -0.017 0.000 2.485 317 D HA 0.381 5.047 4.640 0.044 0.000 0.229 317 D C -0.247 176.030 176.300 -0.039 0.000 1.101 317 D CA -0.079 53.907 54.000 -0.024 0.000 0.906 317 D CB 0.310 41.102 40.800 -0.012 0.000 1.019 317 D HN 0.397 nan 8.370 nan 0.000 0.516 318 L N 2.583 123.772 121.223 -0.057 0.000 2.912 318 L HA 0.081 4.447 4.340 0.044 0.000 0.240 318 L C 1.890 178.690 176.870 -0.118 0.000 1.262 318 L CA -0.095 54.692 54.840 -0.090 0.000 1.058 318 L CB 0.130 42.150 42.059 -0.065 0.000 1.383 318 L HN 0.268 nan 8.230 nan 0.000 0.512 319 S N -1.817 113.829 115.700 -0.090 0.000 2.515 319 S HA -0.070 4.426 4.470 0.044 0.000 0.231 319 S C 1.932 176.464 174.600 -0.113 0.000 0.987 319 S CA 0.699 58.848 58.200 -0.086 0.000 0.936 319 S CB -0.236 62.931 63.200 -0.056 0.000 0.766 319 S HN 0.468 nan 8.310 nan 0.000 0.528 320 G N 0.902 109.615 108.800 -0.146 0.000 2.598 320 G HA2 0.048 4.034 3.960 0.044 0.000 0.215 320 G HA3 0.048 4.034 3.960 0.044 0.000 0.215 320 G C 1.182 175.878 174.900 -0.339 0.000 1.131 320 G CA 0.737 45.735 45.100 -0.171 0.000 0.785 320 G HN 0.493 nan 8.290 nan 0.000 0.539 321 V N -0.742 118.886 119.914 -0.476 0.000 2.492 321 V HA 0.208 4.355 4.120 0.044 0.000 0.241 321 V C 1.176 177.102 176.094 -0.280 0.000 1.041 321 V CA 1.658 63.531 62.300 -0.711 0.000 1.057 321 V CB 0.507 31.922 31.823 -0.680 0.000 0.711 321 V HN 0.315 nan 8.190 nan 0.000 0.468 322 T N -1.254 113.203 114.554 -0.162 0.000 2.932 322 T HA 0.344 4.721 4.350 0.044 0.000 0.318 322 T C -0.380 174.286 174.700 -0.057 0.000 1.265 322 T CA -0.459 61.599 62.100 -0.070 0.000 1.036 322 T CB 2.162 71.014 68.868 -0.027 0.000 1.209 322 T HN 0.310 nan 8.240 nan 0.000 0.484 323 E N 1.429 121.608 120.200 -0.035 0.000 2.501 323 E HA 0.098 4.474 4.350 0.044 0.000 0.201 323 E C 0.945 177.534 176.600 -0.019 0.000 1.016 323 E CA -0.183 56.199 56.400 -0.030 0.000 0.920 323 E CB 0.505 30.190 29.700 -0.025 0.000 1.023 323 E HN 0.482 nan 8.360 nan 0.000 0.474 324 E N 0.571 120.763 120.200 -0.014 0.000 2.107 324 E HA 0.010 4.386 4.350 0.044 0.000 0.191 324 E C 0.527 177.121 176.600 -0.009 0.000 0.982 324 E CA 0.566 56.962 56.400 -0.007 0.000 0.809 324 E CB 0.298 29.999 29.700 0.002 0.000 0.756 324 E HN 0.187 nan 8.360 nan 0.000 0.459 325 A N 0.712 123.523 122.820 -0.014 0.000 2.599 325 A HA 0.498 4.845 4.320 0.044 0.000 0.294 325 A C -2.761 174.809 177.584 -0.024 0.000 1.055 325 A CA -1.231 50.796 52.037 -0.017 0.000 0.683 325 A CB 1.035 20.027 19.000 -0.014 0.000 1.278 325 A HN -0.139 nan 8.150 nan 0.000 0.412 326 P HA 0.544 nan 4.420 nan 0.000 0.272 326 P C -0.757 176.519 177.300 -0.041 0.000 1.223 326 P CA 0.071 63.152 63.100 -0.032 0.000 0.784 326 P CB 0.610 32.295 31.700 -0.025 0.000 0.923 327 L N 1.331 122.523 121.223 -0.051 0.000 2.256 327 L HA 0.666 5.032 4.340 0.044 0.000 0.261 327 L C 0.534 177.359 176.870 -0.076 0.000 1.022 327 L CA -0.971 53.824 54.840 -0.075 0.000 0.828 327 L CB 1.944 43.952 42.059 -0.085 0.000 1.374 327 L HN 0.454 nan 8.230 nan 0.000 0.436 328 K N 0.123 120.462 120.400 -0.101 0.000 2.533 328 K HA 0.564 4.910 4.320 0.044 0.000 0.272 328 K C -1.664 174.851 176.600 -0.142 0.000 0.985 328 K CA -0.948 55.285 56.287 -0.089 0.000 0.876 328 K CB 2.153 34.635 32.500 -0.031 0.000 1.452 328 K HN 0.240 nan 8.250 nan 0.000 0.439 329 L N 1.900 123.037 121.223 -0.144 0.000 2.313 329 L HA 0.188 4.554 4.340 0.044 0.000 0.282 329 L C 1.032 177.936 176.870 0.056 0.000 1.092 329 L CA 0.540 55.288 54.840 -0.153 0.000 0.831 329 L CB 1.384 43.246 42.059 -0.328 0.000 1.159 329 L HN 0.943 nan 8.230 nan 0.000 0.442 330 S N 4.074 119.781 115.700 0.012 0.000 2.470 330 S HA 0.163 4.659 4.470 0.044 0.000 0.222 330 S C 0.588 175.268 174.600 0.133 0.000 1.024 330 S CA 0.263 58.502 58.200 0.064 0.000 0.931 330 S CB 0.076 63.252 63.200 -0.040 0.000 0.791 330 S HN 0.648 nan 8.310 nan 0.000 0.513 331 K N 0.210 120.702 120.400 0.153 0.000 2.525 331 K HA 0.626 4.972 4.320 0.044 0.000 0.254 331 K C -2.102 174.663 176.600 0.274 0.000 0.934 331 K CA -0.536 55.852 56.287 0.167 0.000 0.802 331 K CB 1.924 34.468 32.500 0.074 0.000 1.295 331 K HN 0.084 nan 8.250 nan 0.000 0.433 332 A N 3.516 126.536 122.820 0.332 0.000 2.499 332 A HA 0.508 4.854 4.320 0.044 0.000 0.280 332 A C -1.568 176.206 177.584 0.315 0.000 1.135 332 A CA -0.575 51.706 52.037 0.408 0.000 0.744 332 A CB 1.174 20.621 19.000 0.745 0.000 1.213 332 A HN 0.313 nan 8.150 nan 0.000 0.434 333 V N 2.523 122.601 119.914 0.274 0.000 2.555 333 V HA 0.492 4.638 4.120 0.044 0.000 0.302 333 V C -0.600 175.682 176.094 0.314 0.000 1.038 333 V CA -0.482 61.964 62.300 0.244 0.000 0.887 333 V CB 1.852 33.769 31.823 0.157 0.000 0.991 333 V HN 0.961 nan 8.190 nan 0.000 0.434 334 H N 3.645 122.859 119.070 0.240 0.000 2.529 334 H HA 0.667 5.250 4.556 0.045 0.000 0.348 334 H C -0.652 174.819 175.328 0.238 0.000 1.079 334 H CA -0.547 55.666 56.048 0.276 0.000 1.198 334 H CB 1.505 31.471 29.762 0.339 0.000 1.521 334 H HN 0.623 nan 8.280 nan 0.000 0.514 335 K N 3.605 123.909 120.400 -0.160 0.000 2.378 335 K HA 0.804 5.151 4.320 0.044 0.000 0.252 335 K C -1.909 174.627 176.600 -0.108 0.000 0.931 335 K CA -0.848 55.401 56.287 -0.064 0.000 0.794 335 K CB 1.504 33.997 32.500 -0.011 0.000 1.181 335 K HN 0.651 nan 8.250 nan 0.000 0.425 336 A N 2.589 125.469 122.820 0.100 0.000 2.486 336 A HA 0.635 4.981 4.320 0.044 0.000 0.300 336 A C -1.283 176.547 177.584 0.411 0.000 1.048 336 A CA -0.702 51.483 52.037 0.248 0.000 0.696 336 A CB 1.456 20.610 19.000 0.258 0.000 1.278 336 A HN 0.596 nan 8.150 nan 0.000 0.405 337 V N 0.043 120.180 119.914 0.372 0.000 2.769 337 V HA 0.938 5.084 4.120 0.044 0.000 0.312 337 V C -0.952 175.179 176.094 0.062 0.000 1.061 337 V CA -0.859 61.555 62.300 0.190 0.000 0.931 337 V CB 1.391 33.279 31.823 0.108 0.000 1.010 337 V HN 1.424 nan 8.190 nan 0.000 0.433 338 L N 3.764 124.832 121.223 -0.257 0.000 2.431 338 L HA 0.955 5.322 4.340 0.044 0.000 0.266 338 L C -0.243 176.495 176.870 -0.219 0.000 0.978 338 L CA 0.353 54.916 54.840 -0.462 0.000 0.822 338 L CB 2.349 43.695 42.059 -1.188 0.000 1.310 338 L HN 1.234 nan 8.230 nan 0.000 0.409 339 T N 3.633 118.122 114.554 -0.109 0.000 2.886 339 T HA 0.665 5.042 4.350 0.044 0.000 0.292 339 T C -1.032 173.680 174.700 0.019 0.000 1.012 339 T CA -0.605 61.469 62.100 -0.042 0.000 0.982 339 T CB 1.444 70.308 68.868 -0.007 0.000 1.018 339 T HN 0.787 nan 8.240 nan 0.000 0.451 340 I N 3.100 123.711 120.570 0.069 0.000 2.498 340 I HA 0.689 4.885 4.170 0.044 0.000 0.290 340 I C -1.686 174.537 176.117 0.177 0.000 1.032 340 I CA -0.462 60.954 61.300 0.193 0.000 1.073 340 I CB 1.775 39.961 38.000 0.309 0.000 1.251 340 I HN 1.099 nan 8.210 nan 0.000 0.426 341 D N 4.493 125.044 120.400 0.251 0.000 2.895 341 D HA 0.274 4.940 4.640 0.044 0.000 0.320 341 D C 0.128 176.652 176.300 0.373 0.000 1.249 341 D CA -0.292 53.827 54.000 0.198 0.000 0.997 341 D CB 0.583 41.456 40.800 0.122 0.000 1.430 341 D HN 0.387 nan 8.370 nan 0.000 0.558 342 E N -0.603 119.769 120.200 0.287 0.000 2.274 342 E HA 0.003 4.379 4.350 0.044 0.000 0.194 342 E C 1.370 178.323 176.600 0.588 0.000 0.996 342 E CA 1.068 57.740 56.400 0.453 0.000 0.840 342 E CB 0.012 29.879 29.700 0.279 0.000 0.772 342 E HN 0.347 nan 8.360 nan 0.000 0.491 343 K N -0.830 119.788 120.400 0.363 0.000 2.186 343 K HA 0.195 4.541 4.320 0.044 0.000 0.202 343 K C 1.002 177.629 176.600 0.046 0.000 1.052 343 K CA 0.779 57.207 56.287 0.236 0.000 0.965 343 K CB 0.625 33.193 32.500 0.114 0.000 0.746 343 K HN 0.164 nan 8.250 nan 0.000 0.457 344 G N -0.324 108.365 108.800 -0.184 0.000 2.512 344 G HA2 0.074 4.060 3.960 0.044 0.000 0.181 344 G HA3 0.074 4.060 3.960 0.044 0.000 0.181 344 G C -1.399 173.210 174.900 -0.484 0.000 1.173 344 G CA -0.727 43.825 45.100 -0.913 0.000 0.988 344 G HN -0.050 nan 8.290 nan 0.000 0.485 345 T N 1.119 115.501 114.554 -0.286 0.000 2.916 345 T HA 0.659 5.035 4.350 0.044 0.000 0.298 345 T C -1.295 173.409 174.700 0.007 0.000 1.031 345 T CA -0.542 61.537 62.100 -0.035 0.000 0.993 345 T CB 2.300 71.226 68.868 0.097 0.000 1.045 345 T HN 0.473 nan 8.240 nan 0.000 0.454 346 E N 0.919 121.127 120.200 0.013 0.000 2.222 346 E HA 0.736 5.112 4.350 0.044 0.000 0.267 346 E C -1.011 175.586 176.600 -0.005 0.000 0.884 346 E CA -0.989 55.399 56.400 -0.021 0.000 0.764 346 E CB 2.421 32.114 29.700 -0.011 0.000 1.169 346 E HN 0.748 nan 8.360 nan 0.000 0.413 347 A N 1.320 124.126 122.820 -0.022 0.000 2.574 347 A HA 0.827 5.173 4.320 0.044 0.000 0.297 347 A C -1.730 175.897 177.584 0.071 0.000 1.062 347 A CA -0.372 51.706 52.037 0.068 0.000 0.686 347 A CB 1.984 21.064 19.000 0.133 0.000 1.285 347 A HN 0.565 nan 8.150 nan 0.000 0.403 348 A N 2.337 125.278 122.820 0.201 0.000 2.480 348 A HA 0.845 5.191 4.320 0.044 0.000 0.289 348 A C -3.398 174.322 177.584 0.226 0.000 1.044 348 A CA -1.136 51.035 52.037 0.223 0.000 0.761 348 A CB 1.741 20.911 19.000 0.283 0.000 1.289 348 A HN 0.561 nan 8.150 nan 0.000 0.401 349 P HA 0.695 nan 4.420 nan 0.000 0.287 349 P C -1.340 176.034 177.300 0.123 0.000 1.290 349 P CA -0.229 62.921 63.100 0.084 0.000 0.889 349 P CB 2.138 33.905 31.700 0.110 0.000 1.190 350 D N -0.499 119.907 120.400 0.010 0.000 2.934 350 D HA 0.270 4.936 4.640 0.044 0.000 0.230 350 D C -1.305 175.050 176.300 0.091 0.000 1.204 350 D CA -0.440 53.638 54.000 0.130 0.000 0.873 350 D CB 1.340 42.246 40.800 0.176 0.000 1.645 350 D HN 0.119 nan 8.370 nan 0.000 0.502 351 D N 1.961 122.506 120.400 0.241 0.000 2.163 351 D HA 0.266 4.932 4.640 0.044 0.000 0.248 351 D C -1.138 175.313 176.300 0.251 0.000 1.035 351 D CA -0.319 53.863 54.000 0.305 0.000 0.872 351 D CB 1.885 42.910 40.800 0.375 0.000 1.183 351 D HN 0.333 nan 8.370 nan 0.000 0.445 352 D N 1.714 122.253 120.400 0.232 0.000 2.421 352 D HA 0.167 4.833 4.640 0.044 0.000 0.254 352 D C -1.426 174.979 176.300 0.175 0.000 1.238 352 D CA -0.512 53.600 54.000 0.188 0.000 0.919 352 D CB 0.619 41.510 40.800 0.152 0.000 1.152 352 D HN 0.041 nan 8.370 nan 0.000 0.552 353 D N 3.345 123.832 120.400 0.146 0.000 2.425 353 D HA 0.275 4.941 4.640 0.044 0.000 0.240 353 D C -0.325 176.013 176.300 0.063 0.000 1.080 353 D CA -0.298 53.757 54.000 0.092 0.000 0.836 353 D CB 1.650 42.421 40.800 -0.049 0.000 1.125 353 D HN 0.415 nan 8.370 nan 0.000 0.525 354 E N 0.664 120.848 120.200 -0.027 0.000 2.199 354 E HA 0.694 5.070 4.350 0.044 0.000 0.269 354 E C -0.831 175.537 176.600 -0.386 0.000 0.899 354 E CA -1.094 55.191 56.400 -0.193 0.000 0.772 354 E CB 2.397 32.015 29.700 -0.137 0.000 1.155 354 E HN 0.413 nan 8.360 nan 0.000 0.408 355 A N 3.092 125.442 122.820 -0.783 0.000 2.355 355 A HA 0.811 5.157 4.320 0.044 0.000 0.324 355 A C -0.446 176.814 177.584 -0.540 0.000 1.117 355 A CA -0.680 50.890 52.037 -0.777 0.000 0.785 355 A CB 0.529 18.693 19.000 -1.393 0.000 1.254 355 A HN 0.663 nan 8.150 nan 0.000 0.453 356 I N -1.461 118.910 120.570 -0.332 0.000 3.145 356 I HA 0.724 4.921 4.170 0.044 0.000 0.313 356 I C -3.000 173.021 176.117 -0.160 0.000 1.122 356 I CA -3.204 57.959 61.300 -0.230 0.000 0.987 356 I CB 2.231 40.133 38.000 -0.163 0.000 1.236 356 I HN 0.242 nan 8.210 nan 0.000 0.453 357 P HA 0.266 nan 4.420 nan 0.000 0.271 357 P C -1.339 175.925 177.300 -0.060 0.000 1.218 357 P CA -0.278 62.779 63.100 -0.073 0.000 0.780 357 P CB 0.594 32.264 31.700 -0.051 0.000 0.901 358 R N 0.000 120.472 120.500 -0.047 0.000 2.786 358 R HA 0.000 4.366 4.340 0.044 0.000 0.208 358 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 358 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 358 R HN 0.000 nan 8.270 nan 0.000 0.535