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 2vm9_1_A DATA FIRST_RESID 6 DATA SEQUENCE GSVSCLANAL LNLRSSTDYN ADHGVKNSIL NFSNSKDASR FDGSESWSSS DATA SEQUENCE VLDKNQFIVA GSDSVKHFVA ISTQGRGDHD QWVTSYKLRY TLDNVNWVEY DATA SEQUENCE NNGEIINANK DRNSIVTINF NPPIKARSIA IHPQTYNNHI SLRWELYALP DATA SEQUENCE VKSYSNPSVQ VGEVSIGDRS LNSGTGSRTI VRHVKFPVEF LSVPIVSIGC DATA SEQUENCE KKVDAHTDNG QMRWEGKSEN ITTKGFDLTF ITWGNNAVYD LTFDYVAVEF DATA SEQUENCE NN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 6 G C 0.000 174.903 174.900 0.005 0.000 0.946 6 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 7 S N -0.793 114.925 115.700 0.030 0.000 2.689 7 S HA 0.831 5.296 4.470 -0.008 0.000 0.306 7 S C -0.513 174.155 174.600 0.113 0.000 1.104 7 S CA -0.882 57.364 58.200 0.076 0.000 0.973 7 S CB 2.606 65.872 63.200 0.109 0.000 1.121 7 S HN 0.440 nan 8.310 nan 0.000 0.523 8 V N 2.549 122.531 119.914 0.114 0.000 2.439 8 V HA 0.464 4.579 4.120 -0.008 0.000 0.282 8 V C 0.249 176.394 176.094 0.084 0.000 1.039 8 V CA -0.647 61.697 62.300 0.074 0.000 0.913 8 V CB 1.412 33.241 31.823 0.011 0.000 0.983 8 V HN 1.027 nan 8.190 nan 0.000 0.460 9 S N 3.143 118.865 115.700 0.037 0.000 2.416 9 S HA 0.107 4.572 4.470 -0.008 0.000 0.302 9 S C 1.001 175.501 174.600 -0.167 0.000 1.120 9 S CA -0.661 57.446 58.200 -0.155 0.000 1.067 9 S CB 0.317 63.480 63.200 -0.063 0.000 1.057 9 S HN 0.747 nan 8.310 nan 0.000 0.518 10 C N 3.046 122.216 119.300 -0.216 0.000 2.432 10 C HA -0.064 4.391 4.460 -0.008 0.000 0.277 10 C C 2.613 177.508 174.990 -0.158 0.000 1.249 10 C CA 0.413 59.347 59.018 -0.140 0.000 1.725 10 C CB -1.392 26.298 27.740 -0.083 0.000 2.028 10 C HN 0.914 nan 8.230 nan 0.000 0.477 11 L N 1.081 122.157 121.223 -0.244 0.000 2.093 11 L HA -0.102 4.233 4.340 -0.008 0.000 0.208 11 L C 2.911 179.708 176.870 -0.122 0.000 1.085 11 L CA 1.540 56.256 54.840 -0.206 0.000 0.755 11 L CB -1.009 40.871 42.059 -0.298 0.000 0.904 11 L HN 0.329 nan 8.230 nan 0.000 0.435 12 A N 0.095 122.846 122.820 -0.115 0.000 1.933 12 A HA -0.186 4.128 4.320 -0.008 0.000 0.218 12 A C 1.889 179.451 177.584 -0.037 0.000 1.175 12 A CA 1.593 53.598 52.037 -0.053 0.000 0.628 12 A CB -0.476 18.504 19.000 -0.034 0.000 0.814 12 A HN 0.465 nan 8.150 nan 0.000 0.444 13 N N -0.602 118.069 118.700 -0.049 0.000 2.322 13 N HA 0.236 4.971 4.740 -0.008 0.000 0.194 13 N C 0.578 176.068 175.510 -0.033 0.000 1.126 13 N CA 0.765 53.795 53.050 -0.033 0.000 0.845 13 N CB 0.182 38.649 38.487 -0.033 0.000 0.976 13 N HN 0.563 nan 8.380 nan 0.000 0.475 14 A N 0.602 123.397 122.820 -0.042 0.000 2.791 14 A HA -0.180 4.135 4.320 -0.008 0.000 0.292 14 A C 1.002 178.567 177.584 -0.032 0.000 1.487 14 A CA 0.496 52.513 52.037 -0.035 0.000 0.760 14 A CB -2.209 16.780 19.000 -0.019 0.000 1.031 14 A HN 0.365 nan 8.150 nan 0.000 0.503 15 L N -1.868 119.330 121.223 -0.042 0.000 2.529 15 L HA 0.302 4.637 4.340 -0.008 0.000 0.223 15 L C 0.709 177.566 176.870 -0.021 0.000 1.113 15 L CA 0.459 55.280 54.840 -0.032 0.000 0.861 15 L CB 0.051 42.087 42.059 -0.039 0.000 1.012 15 L HN 0.555 nan 8.230 nan 0.000 0.461 16 L N -0.408 120.799 121.223 -0.028 0.000 2.381 16 L HA 0.337 4.672 4.340 -0.008 0.000 0.268 16 L C -0.683 176.185 176.870 -0.004 0.000 0.997 16 L CA -0.625 54.211 54.840 -0.007 0.000 0.818 16 L CB 2.039 44.089 42.059 -0.014 0.000 1.310 16 L HN -0.013 nan 8.230 nan 0.000 0.416 17 N N 2.487 121.199 118.700 0.020 0.000 2.530 17 N HA 0.517 5.252 4.740 -0.008 0.000 0.273 17 N C -1.154 174.380 175.510 0.041 0.000 1.173 17 N CA -0.351 52.715 53.050 0.026 0.000 0.967 17 N CB 0.977 39.485 38.487 0.036 0.000 1.109 17 N HN 0.329 nan 8.380 nan 0.000 0.453 18 L N 1.612 122.856 121.223 0.035 0.000 2.346 18 L HA 0.566 4.901 4.340 -0.008 0.000 0.274 18 L C -0.045 176.836 176.870 0.018 0.000 1.007 18 L CA -0.781 54.090 54.840 0.050 0.000 0.818 18 L CB 1.877 43.969 42.059 0.057 0.000 1.284 18 L HN 0.485 nan 8.230 nan 0.000 0.424 19 R N 1.741 122.249 120.500 0.013 0.000 2.502 19 R HA 0.396 4.731 4.340 -0.008 0.000 0.298 19 R C -0.717 175.532 176.300 -0.086 0.000 1.018 19 R CA -0.313 55.783 56.100 -0.007 0.000 0.899 19 R CB 1.804 32.143 30.300 0.066 0.000 1.181 19 R HN 0.814 nan 8.270 nan 0.000 0.444 20 S N 1.865 117.419 115.700 -0.243 0.000 2.652 20 S HA 0.150 4.615 4.470 -0.008 0.000 0.270 20 S C 1.217 175.564 174.600 -0.422 0.000 1.243 20 S CA -0.206 57.695 58.200 -0.498 0.000 0.999 20 S CB 1.754 64.573 63.200 -0.635 0.000 0.973 20 S HN 0.712 nan 8.310 nan 0.000 0.544 21 S N 1.145 116.325 115.700 -0.866 0.000 2.338 21 S HA 0.069 4.534 4.470 -0.008 0.000 0.218 21 S C 1.032 175.451 174.600 -0.302 0.000 1.032 21 S CA 0.895 58.525 58.200 -0.950 0.000 0.999 21 S CB -1.254 61.117 63.200 -1.382 0.000 0.905 21 S HN 1.317 nan 8.310 nan 0.000 0.439 22 T N -1.388 113.111 114.554 -0.092 0.000 2.864 22 T HA 0.671 5.015 4.350 -0.008 0.000 0.299 22 T C -2.333 172.503 174.700 0.228 0.000 1.166 22 T CA -0.998 61.117 62.100 0.025 0.000 1.007 22 T CB 2.171 71.019 68.868 -0.032 0.000 1.219 22 T HN 0.031 nan 8.240 nan 0.000 0.506 23 D N 0.238 120.732 120.400 0.156 0.000 2.649 23 D HA 0.316 4.951 4.640 -0.008 0.000 0.249 23 D C 0.166 176.502 176.300 0.061 0.000 1.112 23 D CA -0.578 53.547 54.000 0.208 0.000 0.850 23 D CB 1.848 42.781 40.800 0.221 0.000 1.399 23 D HN 0.616 nan 8.370 nan 0.000 0.503 24 Y N 2.825 123.056 120.300 -0.115 0.000 2.151 24 Y HA -0.304 4.241 4.550 -0.008 0.000 0.284 24 Y C 0.509 176.330 175.900 -0.132 0.000 1.166 24 Y CA 1.923 59.880 58.100 -0.237 0.000 1.163 24 Y CB 0.250 38.328 38.460 -0.636 0.000 0.974 24 Y HN 0.619 nan 8.280 nan 0.000 0.511 25 N N -3.996 114.772 118.700 0.112 0.000 3.387 25 N HA 0.298 5.033 4.740 -0.008 0.000 0.294 25 N C 0.148 175.790 175.510 0.222 0.000 1.519 25 N CA -0.158 52.964 53.050 0.119 0.000 0.875 25 N CB 0.095 38.658 38.487 0.128 0.000 1.657 25 N HN -0.077 nan 8.380 nan 0.000 0.527 26 A N -0.844 122.073 122.820 0.162 0.000 2.015 26 A HA -0.070 4.245 4.320 -0.008 0.000 0.219 26 A C 0.944 178.616 177.584 0.147 0.000 1.163 26 A CA 1.590 53.708 52.037 0.134 0.000 0.646 26 A CB -0.817 18.234 19.000 0.084 0.000 0.806 26 A HN 0.649 nan 8.150 nan 0.000 0.448 27 D N -0.958 119.561 120.400 0.197 0.000 2.378 27 D HA -0.029 4.606 4.640 -0.008 0.000 0.227 27 D C 0.007 176.310 176.300 0.006 0.000 1.012 27 D CA 0.793 54.858 54.000 0.108 0.000 0.905 27 D CB -0.124 40.775 40.800 0.166 0.000 0.895 27 D HN 0.660 nan 8.370 nan 0.000 0.532 28 H N -1.494 117.676 119.070 0.166 0.000 2.510 28 H HA 0.370 4.921 4.556 -0.008 0.000 0.266 28 H C 1.033 176.467 175.328 0.177 0.000 1.146 28 H CA -0.303 55.828 56.048 0.139 0.000 0.993 28 H CB 0.632 30.462 29.762 0.113 0.000 1.727 28 H HN -0.076 nan 8.280 nan 0.000 0.590 29 G N 0.150 109.099 108.800 0.248 0.000 2.616 29 G HA2 0.215 4.170 3.960 -0.008 0.000 0.268 29 G HA3 0.215 4.170 3.960 -0.008 0.000 0.268 29 G C 1.393 176.442 174.900 0.249 0.000 1.213 29 G CA -0.015 45.251 45.100 0.277 0.000 0.926 29 G HN 0.296 nan 8.290 nan 0.000 0.523 30 V N -0.982 119.013 119.914 0.136 0.000 2.720 30 V HA -0.152 3.963 4.120 -0.008 0.000 0.256 30 V C 2.382 178.480 176.094 0.007 0.000 1.082 30 V CA 2.281 64.591 62.300 0.017 0.000 1.101 30 V CB -0.877 30.873 31.823 -0.122 0.000 0.693 30 V HN 0.848 nan 8.190 nan 0.000 0.479 31 K N 0.755 121.137 120.400 -0.031 0.000 2.360 31 K HA -0.095 4.219 4.320 -0.008 0.000 0.201 31 K C 1.064 177.494 176.600 -0.283 0.000 1.046 31 K CA 1.735 57.962 56.287 -0.101 0.000 0.945 31 K CB -0.485 31.969 32.500 -0.077 0.000 0.750 31 K HN 0.491 nan 8.250 nan 0.000 0.464 32 N N 0.921 119.429 118.700 -0.321 0.000 2.251 32 N HA -0.000 4.735 4.740 -0.008 0.000 0.217 32 N C 0.342 175.588 175.510 -0.439 0.000 1.124 32 N CA 0.436 53.021 53.050 -0.776 0.000 0.843 32 N CB 1.169 39.351 38.487 -0.509 0.000 1.024 32 N HN 0.421 nan 8.380 nan 0.000 0.501 33 S N -1.049 114.584 115.700 -0.111 0.000 2.540 33 S HA 0.221 4.686 4.470 -0.008 0.000 0.218 33 S C 0.695 175.452 174.600 0.261 0.000 0.977 33 S CA -0.502 57.803 58.200 0.176 0.000 0.918 33 S CB 0.228 63.620 63.200 0.320 0.000 0.806 33 S HN 0.239 nan 8.310 nan 0.000 0.496 34 I N 2.448 123.088 120.570 0.118 0.000 2.752 34 I HA 0.123 4.288 4.170 -0.008 0.000 0.287 34 I C 0.182 176.424 176.117 0.208 0.000 1.188 34 I CA -0.691 60.685 61.300 0.127 0.000 1.427 34 I CB 0.554 38.600 38.000 0.077 0.000 1.365 34 I HN 0.238 nan 8.210 nan 0.000 0.585 35 L N 9.022 130.337 121.223 0.154 0.000 2.615 35 L HA -0.126 4.209 4.340 -0.008 0.000 0.284 35 L C 0.916 177.883 176.870 0.162 0.000 1.237 35 L CA 0.888 55.827 54.840 0.166 0.000 0.905 35 L CB -0.369 41.765 42.059 0.125 0.000 1.149 35 L HN 0.870 nan 8.230 nan 0.000 0.499 36 N N 2.186 120.982 118.700 0.159 0.000 2.828 36 N HA -0.322 4.413 4.740 -0.008 0.000 0.248 36 N C -0.046 175.532 175.510 0.113 0.000 1.044 36 N CA 1.116 54.234 53.050 0.114 0.000 0.851 36 N CB -1.653 36.880 38.487 0.077 0.000 1.136 36 N HN 0.517 nan 8.380 nan 0.000 0.572 37 F N 1.930 121.912 119.950 0.053 0.000 2.623 37 F HA 0.194 4.716 4.527 -0.008 0.000 0.383 37 F C 0.757 176.571 175.800 0.024 0.000 1.077 37 F CA 0.418 58.441 58.000 0.039 0.000 1.268 37 F CB 0.473 39.506 39.000 0.055 0.000 1.053 37 F HN -0.011 nan 8.300 nan 0.000 0.571 38 S N 4.478 119.626 115.700 -0.920 0.000 2.546 38 S HA 0.651 5.116 4.470 -0.008 0.000 0.274 38 S C -0.817 173.229 174.600 -0.924 0.000 1.121 38 S CA -0.668 57.118 58.200 -0.691 0.000 0.887 38 S CB 1.002 64.013 63.200 -0.316 0.000 1.094 38 S HN 0.895 nan 8.310 nan 0.000 0.474 39 N N 1.225 119.573 118.700 -0.587 0.000 3.512 39 N HA 0.443 5.178 4.740 -0.008 0.000 0.360 39 N C -0.642 174.744 175.510 -0.207 0.000 1.593 39 N CA -0.620 52.199 53.050 -0.386 0.000 0.672 39 N CB 0.096 38.407 38.487 -0.294 0.000 2.105 39 N HN 0.413 nan 8.380 nan 0.000 0.645 40 S N -0.614 115.002 115.700 -0.139 0.000 2.560 40 S HA 0.105 4.570 4.470 -0.008 0.000 0.284 40 S C 0.578 175.131 174.600 -0.078 0.000 1.327 40 S CA -0.365 57.780 58.200 -0.091 0.000 1.055 40 S CB 0.028 63.191 63.200 -0.063 0.000 0.868 40 S HN 0.414 nan 8.310 nan 0.000 0.506 41 K N 2.245 122.608 120.400 -0.061 0.000 2.444 41 K HA 0.062 4.376 4.320 -0.008 0.000 0.193 41 K C 0.049 176.635 176.600 -0.023 0.000 1.024 41 K CA 0.005 56.265 56.287 -0.045 0.000 1.077 41 K CB -0.396 32.078 32.500 -0.043 0.000 0.833 41 K HN 0.613 nan 8.250 nan 0.000 0.517 42 D N 1.459 121.848 120.400 -0.018 0.000 2.402 42 D HA -0.013 4.622 4.640 -0.008 0.000 0.268 42 D C 0.743 177.053 176.300 0.016 0.000 1.294 42 D CA 0.035 54.034 54.000 -0.002 0.000 0.945 42 D CB 0.847 41.646 40.800 -0.002 0.000 1.112 42 D HN 0.132 nan 8.370 nan 0.000 0.517 43 A N 3.105 125.937 122.820 0.020 0.000 2.209 43 A HA -0.080 4.235 4.320 -0.008 0.000 0.212 43 A C 1.941 179.556 177.584 0.052 0.000 1.158 43 A CA 0.997 53.057 52.037 0.037 0.000 0.742 43 A CB -0.219 18.797 19.000 0.027 0.000 0.790 43 A HN 0.540 nan 8.150 nan 0.000 0.472 44 S N -0.184 115.541 115.700 0.043 0.000 2.593 44 S HA 0.139 4.604 4.470 -0.008 0.000 0.217 44 S C 0.673 175.310 174.600 0.061 0.000 0.966 44 S CA -0.023 58.204 58.200 0.045 0.000 0.914 44 S CB -0.191 63.027 63.200 0.030 0.000 0.776 44 S HN 0.754 nan 8.310 nan 0.000 0.523 45 R N -1.066 119.482 120.500 0.080 0.000 2.707 45 R HA 0.598 4.933 4.340 -0.008 0.000 0.272 45 R C -1.943 174.458 176.300 0.167 0.000 1.011 45 R CA -0.926 55.237 56.100 0.105 0.000 0.893 45 R CB 0.447 30.784 30.300 0.062 0.000 1.233 45 R HN 0.091 nan 8.270 nan 0.000 0.464 46 F N 3.597 123.559 119.950 0.019 0.000 2.361 46 F HA 0.307 4.829 4.527 -0.008 0.000 0.364 46 F C -0.141 175.669 175.800 0.016 0.000 1.117 46 F CA -1.259 56.752 58.000 0.018 0.000 1.071 46 F CB 1.358 40.376 39.000 0.030 0.000 1.188 46 F HN 0.777 nan 8.300 nan 0.000 0.464 47 D N 3.021 123.141 120.400 -0.467 0.000 2.368 47 D HA 0.402 5.037 4.640 -0.008 0.000 0.218 47 D C 0.619 176.596 176.300 -0.539 0.000 1.112 47 D CA 0.280 54.062 54.000 -0.363 0.000 0.834 47 D CB 0.154 40.852 40.800 -0.170 0.000 0.953 47 D HN 0.791 nan 8.370 nan 0.000 0.505 48 G N 0.220 108.259 108.800 -1.267 0.000 2.465 48 G HA2 0.155 4.110 3.960 -0.008 0.000 0.681 48 G HA3 0.155 4.110 3.960 -0.008 0.000 0.681 48 G C -0.384 174.076 174.900 -0.734 0.000 1.340 48 G CA -0.491 44.022 45.100 -0.979 0.000 0.884 48 G HN 0.545 nan 8.290 nan 0.000 0.650 49 S N -0.320 115.157 115.700 -0.372 0.000 2.576 49 S HA 0.443 4.908 4.470 -0.008 0.000 0.276 49 S C 0.406 175.086 174.600 0.133 0.000 1.339 49 S CA -0.040 58.149 58.200 -0.018 0.000 1.039 49 S CB 1.579 64.765 63.200 -0.023 0.000 0.902 49 S HN 0.647 nan 8.310 nan 0.000 0.516 50 E N 1.860 122.189 120.200 0.215 0.000 2.346 50 E HA 0.287 4.632 4.350 -0.008 0.000 0.317 50 E C -0.291 176.499 176.600 0.317 0.000 1.404 50 E CA -0.299 56.336 56.400 0.392 0.000 1.534 50 E CB -0.331 29.484 29.700 0.193 0.000 1.309 50 E HN 0.769 nan 8.360 nan 0.000 0.499 51 S N -0.425 115.414 115.700 0.232 0.000 2.686 51 S HA 0.153 4.618 4.470 -0.008 0.000 0.273 51 S C -1.459 173.246 174.600 0.175 0.000 1.060 51 S CA -1.296 57.020 58.200 0.193 0.000 0.845 51 S CB 0.121 63.417 63.200 0.161 0.000 1.086 51 S HN 0.374 nan 8.310 nan 0.000 0.461 52 W N 2.419 123.734 121.300 0.024 0.000 2.238 52 W HA 0.713 5.368 4.660 -0.008 0.000 0.321 52 W C -0.754 175.802 176.519 0.062 0.000 1.293 52 W CA 0.092 57.447 57.345 0.018 0.000 1.204 52 W CB 0.927 30.359 29.460 -0.046 0.000 1.167 52 W HN 0.720 nan 8.180 nan 0.000 0.553 53 S N 3.936 119.277 115.700 -0.599 0.000 2.594 53 S HA 0.366 4.831 4.470 -0.008 0.000 0.296 53 S C -0.209 173.832 174.600 -0.931 0.000 1.124 53 S CA -0.813 56.942 58.200 -0.742 0.000 1.011 53 S CB 1.313 64.335 63.200 -0.296 0.000 1.016 53 S HN 0.589 nan 8.310 nan 0.000 0.485 54 S N 1.760 116.827 115.700 -1.054 0.000 2.596 54 S HA 0.284 4.749 4.470 -0.008 0.000 0.260 54 S C 1.236 175.807 174.600 -0.048 0.000 1.336 54 S CA -0.012 57.875 58.200 -0.521 0.000 0.993 54 S CB 1.085 63.986 63.200 -0.498 0.000 0.923 54 S HN 0.584 nan 8.310 nan 0.000 0.567 55 S N 0.080 115.764 115.700 -0.027 0.000 2.412 55 S HA 0.168 4.633 4.470 -0.008 0.000 0.223 55 S C 0.472 175.041 174.600 -0.052 0.000 1.048 55 S CA 0.101 58.294 58.200 -0.011 0.000 0.954 55 S CB -0.372 62.758 63.200 -0.117 0.000 0.840 55 S HN 0.595 nan 8.310 nan 0.000 0.503 56 V N 3.164 123.011 119.914 -0.112 0.000 2.546 56 V HA 0.380 4.495 4.120 -0.008 0.000 0.284 56 V C -0.369 175.583 176.094 -0.237 0.000 1.050 56 V CA -0.292 61.927 62.300 -0.134 0.000 0.981 56 V CB 1.279 33.044 31.823 -0.097 0.000 0.990 56 V HN 0.367 nan 8.190 nan 0.000 0.474 57 L N 6.354 127.426 121.223 -0.251 0.000 2.277 57 L HA 0.576 4.911 4.340 -0.008 0.000 0.284 57 L C -0.449 176.351 176.870 -0.116 0.000 1.028 57 L CA -0.209 54.414 54.840 -0.363 0.000 0.835 57 L CB 0.857 42.666 42.059 -0.418 0.000 1.215 57 L HN 0.899 nan 8.230 nan 0.000 0.425 58 D N 1.091 121.453 120.400 -0.064 0.000 2.946 58 D HA 0.150 4.785 4.640 -0.008 0.000 0.337 58 D C -0.269 176.105 176.300 0.122 0.000 1.332 58 D CA -0.746 53.293 54.000 0.065 0.000 0.935 58 D CB 0.953 41.770 40.800 0.029 0.000 1.440 58 D HN 0.044 nan 8.370 nan 0.000 0.540 59 K N -0.812 119.663 120.400 0.126 0.000 2.469 59 K HA 0.276 4.591 4.320 -0.008 0.000 0.201 59 K C 0.253 176.956 176.600 0.172 0.000 1.028 59 K CA -0.151 56.230 56.287 0.155 0.000 1.170 59 K CB 0.033 32.608 32.500 0.126 0.000 0.874 59 K HN 0.217 nan 8.250 nan 0.000 0.507 60 N N 0.752 119.539 118.700 0.145 0.000 2.187 60 N HA 0.018 4.753 4.740 -0.008 0.000 0.212 60 N C -0.171 175.449 175.510 0.183 0.000 1.152 60 N CA 0.175 53.340 53.050 0.191 0.000 0.872 60 N CB 0.661 39.224 38.487 0.127 0.000 1.025 60 N HN 0.147 nan 8.380 nan 0.000 0.514 61 Q N 0.666 120.520 119.800 0.090 0.000 2.317 61 Q HA 0.456 4.791 4.340 -0.008 0.000 0.229 61 Q C -0.117 175.852 176.000 -0.051 0.000 0.984 61 Q CA -0.213 55.555 55.803 -0.059 0.000 0.911 61 Q CB 1.013 29.771 28.738 0.033 0.000 1.217 61 Q HN 0.201 nan 8.270 nan 0.000 0.501 62 F N -2.176 117.675 119.950 -0.165 0.000 2.770 62 F HA 0.616 5.138 4.527 -0.008 0.000 0.313 62 F C -1.467 173.919 175.800 -0.690 0.000 1.154 62 F CA -1.247 56.444 58.000 -0.515 0.000 0.923 62 F CB 0.791 39.248 39.000 -0.905 0.000 1.301 62 F HN 0.299 nan 8.300 nan 0.000 0.449 63 I N 2.382 122.672 120.570 -0.468 0.000 2.465 63 I HA 0.576 4.741 4.170 -0.008 0.000 0.291 63 I C -0.962 175.133 176.117 -0.035 0.000 1.014 63 I CA -1.349 59.698 61.300 -0.421 0.000 1.093 63 I CB 2.030 39.583 38.000 -0.745 0.000 1.267 63 I HN 0.477 nan 8.210 nan 0.000 0.431 64 V N 4.924 124.907 119.914 0.115 0.000 2.439 64 V HA 0.664 4.779 4.120 -0.008 0.000 0.282 64 V C 0.347 176.560 176.094 0.199 0.000 1.039 64 V CA -0.452 61.942 62.300 0.156 0.000 0.913 64 V CB 1.429 33.318 31.823 0.111 0.000 0.983 64 V HN 0.837 nan 8.190 nan 0.000 0.460 65 A N 3.585 126.548 122.820 0.237 0.000 2.318 65 A HA 0.937 5.252 4.320 -0.008 0.000 0.317 65 A C 0.115 177.787 177.584 0.147 0.000 1.159 65 A CA -0.032 52.100 52.037 0.157 0.000 0.799 65 A CB 1.401 20.440 19.000 0.066 0.000 1.194 65 A HN 1.157 nan 8.150 nan 0.000 0.479 66 G N 0.195 109.066 108.800 0.118 0.000 2.690 66 G HA2 0.795 4.750 3.960 -0.008 0.000 0.291 66 G HA3 0.795 4.750 3.960 -0.008 0.000 0.291 66 G C -0.702 174.243 174.900 0.075 0.000 1.403 66 G CA 0.108 45.276 45.100 0.115 0.000 0.864 66 G HN 1.930 nan 8.290 nan 0.000 0.480 67 S N -0.964 114.770 115.700 0.058 0.000 2.615 67 S HA 0.386 4.851 4.470 -0.008 0.000 0.268 67 S C -0.401 174.206 174.600 0.011 0.000 1.146 67 S CA -0.451 57.766 58.200 0.028 0.000 0.818 67 S CB 1.544 64.752 63.200 0.014 0.000 1.111 67 S HN 0.330 nan 8.310 nan 0.000 0.465 68 D N 1.815 122.216 120.400 0.003 0.000 2.263 68 D HA 0.026 4.661 4.640 -0.008 0.000 0.208 68 D C 1.147 177.434 176.300 -0.022 0.000 0.971 68 D CA 1.480 55.476 54.000 -0.006 0.000 0.867 68 D CB -0.373 40.426 40.800 -0.002 0.000 0.929 68 D HN 0.726 nan 8.370 nan 0.000 0.492 69 S N 0.130 115.810 115.700 -0.032 0.000 2.580 69 S HA 0.272 4.737 4.470 -0.008 0.000 0.274 69 S C 0.224 174.772 174.600 -0.087 0.000 1.329 69 S CA -0.938 57.232 58.200 -0.050 0.000 1.036 69 S CB 2.017 65.184 63.200 -0.054 0.000 0.919 69 S HN -0.133 nan 8.310 nan 0.000 0.515 70 V N 3.368 123.225 119.914 -0.094 0.000 2.439 70 V HA 0.222 4.337 4.120 -0.008 0.000 0.271 70 V C 0.424 176.370 176.094 -0.246 0.000 1.040 70 V CA -0.045 62.157 62.300 -0.163 0.000 1.002 70 V CB -0.168 31.575 31.823 -0.133 0.000 1.000 70 V HN 0.826 nan 8.190 nan 0.000 0.477 71 K N 3.334 123.496 120.400 -0.396 0.000 2.118 71 K HA 0.563 4.878 4.320 -0.008 0.000 0.254 71 K C -0.899 175.276 176.600 -0.708 0.000 0.961 71 K CA -0.760 55.177 56.287 -0.583 0.000 0.876 71 K CB 1.251 33.141 32.500 -1.016 0.000 1.077 71 K HN 0.681 nan 8.250 nan 0.000 0.440 72 H N 1.532 120.355 119.070 -0.412 0.000 2.691 72 H HA 0.232 4.783 4.556 -0.008 0.000 0.281 72 H C -1.093 174.112 175.328 -0.205 0.000 1.121 72 H CA -0.444 55.463 56.048 -0.235 0.000 1.254 72 H CB -0.023 29.674 29.762 -0.108 0.000 1.390 72 H HN 0.287 nan 8.280 nan 0.000 0.491 73 F N 2.470 122.442 119.950 0.037 0.000 2.472 73 F HA 0.035 4.557 4.527 -0.008 0.000 0.364 73 F C 1.448 177.437 175.800 0.316 0.000 1.090 73 F CA -0.367 57.710 58.000 0.129 0.000 1.188 73 F CB 0.828 39.851 39.000 0.039 0.000 1.105 73 F HN 0.429 nan 8.300 nan 0.000 0.536 74 V N 0.560 120.765 119.914 0.485 0.000 3.431 74 V HA 0.686 4.801 4.120 -0.008 0.000 0.253 74 V C 0.600 176.796 176.094 0.170 0.000 1.184 74 V CA 0.637 63.142 62.300 0.341 0.000 1.104 74 V CB -0.393 31.536 31.823 0.176 0.000 0.799 74 V HN 0.734 nan 8.190 nan 0.000 0.462 75 A N -0.303 122.633 122.820 0.192 0.000 2.601 75 A HA 0.810 5.125 4.320 -0.008 0.000 0.291 75 A C -1.522 176.126 177.584 0.107 0.000 1.075 75 A CA -0.353 51.566 52.037 -0.197 0.000 0.671 75 A CB 1.817 20.744 19.000 -0.121 0.000 1.277 75 A HN 0.479 nan 8.150 nan 0.000 0.417 76 I N 0.392 120.922 120.570 -0.067 0.000 2.608 76 I HA 0.701 4.866 4.170 -0.008 0.000 0.295 76 I C -0.812 175.433 176.117 0.213 0.000 1.049 76 I CA -0.341 61.072 61.300 0.188 0.000 1.063 76 I CB 2.199 40.373 38.000 0.291 0.000 1.248 76 I HN 0.556 nan 8.210 nan 0.000 0.424 77 S N 3.877 119.749 115.700 0.286 0.000 2.500 77 S HA 0.663 5.128 4.470 -0.008 0.000 0.301 77 S C -0.572 174.192 174.600 0.273 0.000 1.092 77 S CA -0.571 57.789 58.200 0.267 0.000 1.030 77 S CB 1.837 65.225 63.200 0.315 0.000 1.031 77 S HN 0.739 nan 8.310 nan 0.000 0.483 78 T N 0.438 115.143 114.554 0.252 0.000 2.916 78 T HA 0.782 5.127 4.350 -0.008 0.000 0.292 78 T C -0.964 173.858 174.700 0.203 0.000 1.055 78 T CA -0.758 61.488 62.100 0.243 0.000 1.009 78 T CB 1.907 70.896 68.868 0.201 0.000 1.118 78 T HN 0.572 nan 8.240 nan 0.000 0.497 79 Q N -0.072 119.847 119.800 0.199 0.000 2.462 79 Q HA 0.589 4.924 4.340 -0.008 0.000 0.285 79 Q C -0.064 176.052 176.000 0.194 0.000 1.035 79 Q CA -0.923 54.978 55.803 0.164 0.000 0.799 79 Q CB 1.918 30.752 28.738 0.160 0.000 1.452 79 Q HN 1.081 nan 8.270 nan 0.000 0.404 80 G N 0.982 109.893 108.800 0.186 0.000 2.508 80 G HA2 0.254 4.209 3.960 -0.008 0.000 0.278 80 G HA3 0.254 4.209 3.960 -0.008 0.000 0.278 80 G C -0.802 174.251 174.900 0.254 0.000 1.389 80 G CA -0.469 44.809 45.100 0.296 0.000 1.050 80 G HN 0.628 nan 8.290 nan 0.000 0.522 81 R N -0.535 120.139 120.500 0.290 0.000 2.340 81 R HA 0.349 4.684 4.340 -0.008 0.000 0.300 81 R C 1.494 177.912 176.300 0.197 0.000 1.069 81 R CA 0.327 56.563 56.100 0.227 0.000 0.984 81 R CB 0.727 31.150 30.300 0.205 0.000 1.003 81 R HN 0.479 nan 8.270 nan 0.000 0.459 82 G N 2.663 111.557 108.800 0.155 0.000 2.422 82 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.218 82 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.218 82 G C 0.605 175.531 174.900 0.043 0.000 1.140 82 G CA 0.810 45.965 45.100 0.093 0.000 0.775 82 G HN 0.867 nan 8.290 nan 0.000 0.545 83 D N -1.922 118.489 120.400 0.018 0.000 2.433 83 D HA 0.092 4.727 4.640 -0.008 0.000 0.211 83 D C 0.011 176.066 176.300 -0.409 0.000 1.114 83 D CA -0.050 53.864 54.000 -0.143 0.000 0.837 83 D CB 0.285 41.011 40.800 -0.122 0.000 0.984 83 D HN 0.226 nan 8.370 nan 0.000 0.505 84 H N 0.067 119.197 119.070 0.101 0.000 3.017 84 H HA 0.205 4.756 4.556 -0.008 0.000 0.346 84 H C -0.995 174.404 175.328 0.120 0.000 1.286 84 H CA -0.535 55.557 56.048 0.073 0.000 1.120 84 H CB 1.587 31.355 29.762 0.011 0.000 1.860 84 H HN -0.132 nan 8.280 nan 0.000 0.542 85 D N 2.453 122.997 120.400 0.240 0.000 2.608 85 D HA 0.137 4.772 4.640 -0.008 0.000 0.224 85 D C -0.213 175.968 176.300 -0.199 0.000 1.123 85 D CA 0.278 54.383 54.000 0.176 0.000 1.030 85 D CB 0.098 40.964 40.800 0.111 0.000 1.093 85 D HN 0.266 nan 8.370 nan 0.000 0.497 86 Q N 0.935 120.723 119.800 -0.019 0.000 2.331 86 Q HA 0.644 4.979 4.340 -0.008 0.000 0.272 86 Q C -1.087 174.995 176.000 0.137 0.000 1.062 86 Q CA -1.120 54.584 55.803 -0.164 0.000 0.806 86 Q CB 2.405 31.124 28.738 -0.032 0.000 1.312 86 Q HN 0.362 nan 8.270 nan 0.000 0.431 87 W N -0.758 120.606 121.300 0.107 0.000 3.275 87 W HA 0.579 5.234 4.660 -0.008 0.000 0.306 87 W C -1.977 174.628 176.519 0.143 0.000 1.259 87 W CA -0.991 56.421 57.345 0.111 0.000 1.194 87 W CB 0.025 29.548 29.460 0.106 0.000 1.375 87 W HN 0.246 nan 8.180 nan 0.000 0.564 88 V N 2.753 122.905 119.914 0.397 0.000 2.488 88 V HA 0.220 4.335 4.120 -0.008 0.000 0.277 88 V C 1.098 177.443 176.094 0.417 0.000 1.046 88 V CA 0.672 63.184 62.300 0.352 0.000 0.986 88 V CB 1.054 33.048 31.823 0.286 0.000 0.989 88 V HN 0.821 nan 8.190 nan 0.000 0.475 89 T N -0.046 114.721 114.554 0.354 0.000 3.051 89 T HA 0.158 4.503 4.350 -0.008 0.000 0.255 89 T C 0.596 175.428 174.700 0.219 0.000 1.085 89 T CA 0.485 62.770 62.100 0.308 0.000 1.109 89 T CB 0.173 69.185 68.868 0.241 0.000 0.921 89 T HN 0.796 nan 8.240 nan 0.000 0.488 90 S N 0.267 116.104 115.700 0.228 0.000 2.547 90 S HA 0.681 5.146 4.470 -0.008 0.000 0.270 90 S C -1.524 173.235 174.600 0.265 0.000 1.150 90 S CA -1.173 57.117 58.200 0.150 0.000 0.850 90 S CB 1.621 64.863 63.200 0.071 0.000 1.118 90 S HN 0.700 nan 8.310 nan 0.000 0.461 91 Y N -0.942 119.454 120.300 0.161 0.000 2.670 91 Y HA 0.811 5.356 4.550 -0.008 0.000 0.334 91 Y C -1.226 174.790 175.900 0.192 0.000 1.185 91 Y CA -1.222 56.985 58.100 0.178 0.000 1.053 91 Y CB 0.712 39.277 38.460 0.175 0.000 1.298 91 Y HN 0.779 nan 8.280 nan 0.000 0.459 92 K N 1.495 122.148 120.400 0.423 0.000 2.238 92 K HA 0.769 5.084 4.320 -0.008 0.000 0.239 92 K C -1.518 175.380 176.600 0.497 0.000 0.987 92 K CA -0.915 55.586 56.287 0.356 0.000 0.857 92 K CB 2.185 34.819 32.500 0.223 0.000 1.154 92 K HN 0.659 nan 8.250 nan 0.000 0.439 93 L N 1.582 123.062 121.223 0.429 0.000 2.381 93 L HA 0.560 4.894 4.340 -0.008 0.000 0.268 93 L C -0.529 176.553 176.870 0.352 0.000 0.997 93 L CA -0.817 54.267 54.840 0.408 0.000 0.818 93 L CB 2.024 44.280 42.059 0.329 0.000 1.310 93 L HN 0.473 nan 8.230 nan 0.000 0.416 94 R N 1.786 122.504 120.500 0.364 0.000 2.744 94 R HA 0.697 5.032 4.340 -0.008 0.000 0.279 94 R C -1.680 174.929 176.300 0.516 0.000 0.977 94 R CA -0.821 55.480 56.100 0.336 0.000 0.906 94 R CB 2.589 33.031 30.300 0.238 0.000 1.197 94 R HN 0.546 nan 8.270 nan 0.000 0.463 95 Y N -2.508 117.946 120.300 0.257 0.000 2.655 95 Y HA 0.750 5.295 4.550 -0.008 0.000 0.336 95 Y C -0.974 174.610 175.900 -0.526 0.000 1.154 95 Y CA -1.076 56.952 58.100 -0.120 0.000 1.055 95 Y CB 2.064 40.464 38.460 -0.100 0.000 1.295 95 Y HN 0.481 nan 8.280 nan 0.000 0.465 96 T N 1.378 115.542 114.554 -0.650 0.000 2.993 96 T HA 0.378 4.723 4.350 -0.008 0.000 0.312 96 T C -0.714 173.801 174.700 -0.309 0.000 1.115 96 T CA -0.507 61.147 62.100 -0.743 0.000 1.027 96 T CB 1.527 69.467 68.868 -1.546 0.000 1.116 96 T HN 0.862 nan 8.240 nan 0.000 0.464 97 L N 3.766 124.884 121.223 -0.175 0.000 2.221 97 L HA 0.355 4.690 4.340 -0.008 0.000 0.202 97 L C 1.720 178.517 176.870 -0.122 0.000 1.074 97 L CA 1.844 56.621 54.840 -0.105 0.000 0.795 97 L CB -0.080 41.952 42.059 -0.046 0.000 0.960 97 L HN 0.830 nan 8.230 nan 0.000 0.458 98 D N -2.391 117.930 120.400 -0.132 0.000 2.349 98 D HA -0.002 4.633 4.640 -0.008 0.000 0.214 98 D C 0.457 176.705 176.300 -0.085 0.000 1.063 98 D CA 0.220 54.167 54.000 -0.087 0.000 0.847 98 D CB -0.668 40.098 40.800 -0.057 0.000 0.933 98 D HN 0.467 nan 8.370 nan 0.000 0.513 99 N N -1.483 117.121 118.700 -0.159 0.000 2.741 99 N HA -0.180 4.555 4.740 -0.008 0.000 0.251 99 N C 0.201 175.735 175.510 0.040 0.000 1.112 99 N CA 0.717 53.718 53.050 -0.082 0.000 0.750 99 N CB -1.057 37.428 38.487 -0.002 0.000 1.119 99 N HN 0.202 nan 8.380 nan 0.000 0.561 100 V N -1.353 118.564 119.914 0.004 0.000 3.102 100 V HA 0.134 4.249 4.120 -0.008 0.000 0.225 100 V C 0.453 176.622 176.094 0.126 0.000 1.301 100 V CA 0.440 62.789 62.300 0.081 0.000 1.308 100 V CB 0.275 32.120 31.823 0.037 0.000 1.129 100 V HN 0.246 nan 8.190 nan 0.000 0.502 101 N N 0.390 119.100 118.700 0.016 0.000 2.437 101 N HA 0.266 5.001 4.740 -0.008 0.000 0.259 101 N C -1.584 173.882 175.510 -0.072 0.000 0.983 101 N CA -0.149 52.917 53.050 0.027 0.000 0.937 101 N CB 1.326 39.803 38.487 -0.016 0.000 1.122 101 N HN 0.285 nan 8.380 nan 0.000 0.499 102 W N 1.703 122.948 121.300 -0.093 0.000 2.496 102 W HA 0.474 5.129 4.660 -0.008 0.000 0.327 102 W C 0.424 176.821 176.519 -0.204 0.000 1.086 102 W CA -0.640 56.619 57.345 -0.143 0.000 1.222 102 W CB 1.096 30.482 29.460 -0.123 0.000 1.304 102 W HN 0.132 nan 8.180 nan 0.000 0.547 103 V N -0.410 119.405 119.914 -0.165 0.000 2.914 103 V HA 0.645 4.760 4.120 -0.008 0.000 0.314 103 V C -0.679 175.260 176.094 -0.259 0.000 1.084 103 V CA -1.470 60.676 62.300 -0.256 0.000 0.963 103 V CB 1.845 33.436 31.823 -0.386 0.000 1.025 103 V HN 0.438 nan 8.190 nan 0.000 0.432 104 E N 1.770 121.894 120.200 -0.127 0.000 2.283 104 E HA 0.383 4.728 4.350 -0.008 0.000 0.278 104 E C -0.903 175.729 176.600 0.055 0.000 1.027 104 E CA -0.403 55.986 56.400 -0.018 0.000 0.843 104 E CB 1.012 30.710 29.700 -0.003 0.000 1.062 104 E HN 0.762 nan 8.360 nan 0.000 0.401 105 Y N 3.714 124.073 120.300 0.099 0.000 2.544 105 Y HA -0.003 4.541 4.550 -0.009 0.000 0.330 105 Y C 0.562 176.545 175.900 0.139 0.000 1.136 105 Y CA -0.153 58.077 58.100 0.217 0.000 1.417 105 Y CB 0.133 38.739 38.460 0.244 0.000 1.229 105 Y HN 0.662 nan 8.280 nan 0.000 0.532 106 N N 4.212 122.586 118.700 -0.544 0.000 2.714 106 N HA -0.337 4.398 4.740 -0.008 0.000 0.252 106 N C -0.256 175.134 175.510 -0.200 0.000 1.014 106 N CA 1.490 54.240 53.050 -0.501 0.000 0.735 106 N CB -1.641 36.345 38.487 -0.835 0.000 0.924 106 N HN 0.906 nan 8.380 nan 0.000 0.540 107 N N -1.061 117.576 118.700 -0.105 0.000 2.725 107 N HA -0.186 4.549 4.740 -0.008 0.000 0.249 107 N C 0.592 176.087 175.510 -0.025 0.000 1.103 107 N CA 2.032 55.051 53.050 -0.052 0.000 0.707 107 N CB -1.212 37.248 38.487 -0.046 0.000 1.043 107 N HN 1.062 nan 8.380 nan 0.000 0.553 108 G N -0.255 108.545 108.800 -0.001 0.000 2.137 108 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.237 108 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.237 108 G C -0.229 174.700 174.900 0.048 0.000 1.002 108 G CA 0.287 45.407 45.100 0.033 0.000 0.702 108 G HN 0.742 nan 8.290 nan 0.000 0.515 109 E N 0.047 120.272 120.200 0.041 0.000 2.529 109 E HA 0.178 4.523 4.350 -0.008 0.000 0.259 109 E C 0.587 177.238 176.600 0.086 0.000 0.966 109 E CA -0.167 56.264 56.400 0.050 0.000 0.937 109 E CB 0.141 29.865 29.700 0.040 0.000 0.923 109 E HN 0.424 nan 8.360 nan 0.000 0.468 110 I N 6.495 127.094 120.570 0.048 0.000 2.337 110 I HA 0.134 4.299 4.170 -0.008 0.000 0.291 110 I C 0.216 176.318 176.117 -0.024 0.000 1.046 110 I CA -0.347 60.969 61.300 0.026 0.000 1.324 110 I CB 0.577 38.594 38.000 0.028 0.000 1.409 110 I HN 0.443 nan 8.210 nan 0.000 0.494 111 I N 6.954 127.440 120.570 -0.141 0.000 2.371 111 I HA 0.128 4.293 4.170 -0.008 0.000 0.290 111 I C 0.252 176.211 176.117 -0.264 0.000 1.028 111 I CA -0.449 60.701 61.300 -0.251 0.000 1.345 111 I CB 0.430 38.111 38.000 -0.532 0.000 1.407 111 I HN 0.519 nan 8.210 nan 0.000 0.501 112 N N 5.383 124.018 118.700 -0.109 0.000 2.497 112 N HA 0.349 5.084 4.740 -0.008 0.000 0.271 112 N C 0.072 175.579 175.510 -0.006 0.000 1.142 112 N CA 0.015 53.044 53.050 -0.035 0.000 0.965 112 N CB 1.772 40.262 38.487 0.005 0.000 1.077 112 N HN 0.757 nan 8.380 nan 0.000 0.462 113 A N 3.346 126.213 122.820 0.079 0.000 3.324 113 A HA 0.405 4.720 4.320 -0.008 0.000 0.196 113 A C 0.055 177.737 177.584 0.162 0.000 1.506 113 A CA -0.263 51.888 52.037 0.191 0.000 1.687 113 A CB -0.116 19.131 19.000 0.412 0.000 1.570 113 A HN 0.644 nan 8.150 nan 0.000 0.533 114 N N -0.318 118.505 118.700 0.206 0.000 2.493 114 N HA 0.502 5.237 4.740 -0.008 0.000 0.275 114 N C -0.294 175.202 175.510 -0.023 0.000 1.186 114 N CA -0.198 52.896 53.050 0.073 0.000 0.978 114 N CB 0.910 39.450 38.487 0.088 0.000 1.184 114 N HN 0.446 nan 8.380 nan 0.000 0.487 115 K N -0.121 120.053 120.400 -0.377 0.000 2.562 115 K HA 0.116 4.431 4.320 -0.008 0.000 0.201 115 K C -1.212 174.654 176.600 -1.225 0.000 1.131 115 K CA -0.067 55.943 56.287 -0.462 0.000 1.059 115 K CB 0.298 32.721 32.500 -0.127 0.000 0.913 115 K HN 0.727 nan 8.250 nan 0.000 0.563 116 D N -2.015 117.310 120.400 -1.792 0.000 2.851 116 D HA 0.139 4.774 4.640 -0.008 0.000 0.339 116 D C 0.419 176.100 176.300 -1.032 0.000 1.347 116 D CA -0.798 52.136 54.000 -1.778 0.000 0.888 116 D CB 0.537 40.916 40.800 -0.702 0.000 1.431 116 D HN -0.264 nan 8.370 nan 0.000 0.509 117 R N -0.877 119.390 120.500 -0.389 0.000 2.073 117 R HA 0.139 4.474 4.340 -0.008 0.000 0.229 117 R C 0.761 177.067 176.300 0.010 0.000 1.120 117 R CA 1.048 57.170 56.100 0.037 0.000 0.967 117 R CB -0.174 30.198 30.300 0.120 0.000 0.862 117 R HN 0.421 nan 8.270 nan 0.000 0.436 118 N N -0.610 118.058 118.700 -0.054 0.000 2.210 118 N HA 0.077 4.812 4.740 -0.008 0.000 0.203 118 N C -0.387 175.113 175.510 -0.016 0.000 1.175 118 N CA 0.115 53.160 53.050 -0.008 0.000 0.894 118 N CB 0.949 39.433 38.487 -0.005 0.000 1.041 118 N HN -0.083 nan 8.380 nan 0.000 0.506 119 S N 1.407 117.069 115.700 -0.063 0.000 2.548 119 S HA 0.341 4.806 4.470 -0.008 0.000 0.277 119 S C 0.586 175.183 174.600 -0.005 0.000 1.315 119 S CA -0.309 57.865 58.200 -0.043 0.000 1.050 119 S CB 1.069 64.224 63.200 -0.075 0.000 0.918 119 S HN 0.086 nan 8.310 nan 0.000 0.497 120 I N 2.921 123.504 120.570 0.022 0.000 2.395 120 I HA 0.263 4.428 4.170 -0.008 0.000 0.289 120 I C -0.502 175.648 176.117 0.055 0.000 1.023 120 I CA -0.496 60.839 61.300 0.058 0.000 1.350 120 I CB 1.025 39.066 38.000 0.069 0.000 1.409 120 I HN 0.230 nan 8.210 nan 0.000 0.507 121 V N 5.342 125.310 119.914 0.091 0.000 2.409 121 V HA 0.389 4.504 4.120 -0.008 0.000 0.291 121 V C -0.070 176.094 176.094 0.117 0.000 1.020 121 V CA -0.386 61.970 62.300 0.093 0.000 0.848 121 V CB 1.727 33.619 31.823 0.115 0.000 0.990 121 V HN 0.745 nan 8.190 nan 0.000 0.430 122 T N 6.193 120.787 114.554 0.065 0.000 2.824 122 T HA 0.628 4.973 4.350 -0.008 0.000 0.282 122 T C -0.576 174.116 174.700 -0.012 0.000 0.993 122 T CA -0.368 61.753 62.100 0.036 0.000 0.967 122 T CB 1.314 70.170 68.868 -0.019 0.000 0.960 122 T HN 0.279 nan 8.240 nan 0.000 0.441 123 I N 3.623 124.156 120.570 -0.062 0.000 2.404 123 I HA 0.384 4.549 4.170 -0.008 0.000 0.293 123 I C 0.052 175.897 176.117 -0.453 0.000 0.992 123 I CA -0.949 60.253 61.300 -0.164 0.000 1.149 123 I CB 1.498 39.447 38.000 -0.085 0.000 1.315 123 I HN 0.547 nan 8.210 nan 0.000 0.446 124 N N 5.628 124.124 118.700 -0.340 0.000 2.430 124 N HA 0.444 5.179 4.740 -0.008 0.000 0.292 124 N C -1.191 174.147 175.510 -0.288 0.000 1.051 124 N CA -0.374 52.459 53.050 -0.362 0.000 0.917 124 N CB 1.868 40.273 38.487 -0.136 0.000 1.164 124 N HN 0.198 nan 8.380 nan 0.000 0.484 125 F N 1.112 121.118 119.950 0.093 0.000 2.385 125 F HA 0.360 4.881 4.527 -0.008 0.000 0.360 125 F C 0.521 176.393 175.800 0.120 0.000 1.122 125 F CA -0.830 57.246 58.000 0.127 0.000 1.090 125 F CB 0.597 39.651 39.000 0.091 0.000 1.150 125 F HN 0.126 nan 8.300 nan 0.000 0.472 126 N N 4.961 123.843 118.700 0.303 0.000 2.573 126 N HA 0.323 5.058 4.740 -0.008 0.000 0.262 126 N C -2.456 173.165 175.510 0.186 0.000 1.029 126 N CA -0.944 52.222 53.050 0.193 0.000 0.882 126 N CB 1.872 40.437 38.487 0.129 0.000 1.204 126 N HN 0.375 nan 8.380 nan 0.000 0.519 127 P HA 0.451 nan 4.420 nan 0.000 0.276 127 P C -2.758 174.666 177.300 0.207 0.000 1.261 127 P CA -1.112 62.081 63.100 0.156 0.000 0.800 127 P CB -0.183 31.588 31.700 0.119 0.000 1.066 128 P HA 0.109 nan 4.420 nan 0.000 0.267 128 P C -0.121 177.239 177.300 0.098 0.000 1.200 128 P CA 0.349 63.582 63.100 0.222 0.000 0.772 128 P CB 0.216 32.050 31.700 0.223 0.000 0.855 129 I N 2.382 122.932 120.570 -0.034 0.000 2.396 129 I HA 0.106 4.271 4.170 -0.008 0.000 0.289 129 I C 1.096 177.066 176.117 -0.245 0.000 1.056 129 I CA -0.106 60.993 61.300 -0.335 0.000 1.365 129 I CB 0.253 37.799 38.000 -0.756 0.000 1.407 129 I HN 0.184 nan 8.210 nan 0.000 0.509 130 K N 6.636 126.864 120.400 -0.286 0.000 2.264 130 K HA 0.723 5.038 4.320 -0.008 0.000 0.277 130 K C -1.042 175.417 176.600 -0.235 0.000 1.067 130 K CA -0.274 55.814 56.287 -0.333 0.000 0.900 130 K CB 0.887 33.242 32.500 -0.241 0.000 1.124 130 K HN 0.775 nan 8.250 nan 0.000 0.469 131 A N 4.036 126.728 122.820 -0.214 0.000 2.604 131 A HA 0.369 4.684 4.320 -0.008 0.000 0.295 131 A C -0.205 177.345 177.584 -0.057 0.000 1.067 131 A CA -0.806 51.197 52.037 -0.055 0.000 0.683 131 A CB 1.463 20.506 19.000 0.072 0.000 1.281 131 A HN 0.873 nan 8.150 nan 0.000 0.407 132 R N 0.078 120.546 120.500 -0.055 0.000 2.128 132 R HA 0.252 4.587 4.340 -0.008 0.000 0.211 132 R C -0.047 176.276 176.300 0.038 0.000 1.067 132 R CA 1.139 57.218 56.100 -0.034 0.000 1.010 132 R CB 0.220 30.485 30.300 -0.060 0.000 0.922 132 R HN 0.629 nan 8.270 nan 0.000 0.457 133 S N -0.017 115.670 115.700 -0.021 0.000 2.548 133 S HA 0.529 4.994 4.470 -0.008 0.000 0.286 133 S C -1.032 173.587 174.600 0.032 0.000 1.098 133 S CA -0.675 57.553 58.200 0.048 0.000 0.930 133 S CB 2.608 65.864 63.200 0.092 0.000 1.070 133 S HN 0.157 nan 8.310 nan 0.000 0.480 134 I N 1.252 121.924 120.570 0.169 0.000 2.802 134 I HA 0.799 4.964 4.170 -0.008 0.000 0.298 134 I C -1.531 174.780 176.117 0.322 0.000 1.176 134 I CA -0.712 60.698 61.300 0.183 0.000 1.025 134 I CB 1.717 39.600 38.000 -0.194 0.000 1.243 134 I HN 0.787 nan 8.210 nan 0.000 0.424 135 A N 7.421 130.477 122.820 0.394 0.000 2.374 135 A HA 0.622 4.937 4.320 -0.008 0.000 0.305 135 A C -1.312 176.416 177.584 0.241 0.000 1.053 135 A CA -0.521 51.673 52.037 0.261 0.000 0.726 135 A CB 1.362 20.448 19.000 0.143 0.000 1.229 135 A HN 0.748 nan 8.150 nan 0.000 0.431 136 I N 2.517 123.092 120.570 0.008 0.000 2.365 136 I HA 0.353 4.518 4.170 -0.008 0.000 0.291 136 I C -0.649 175.423 176.117 -0.075 0.000 1.004 136 I CA -0.324 60.928 61.300 -0.080 0.000 1.311 136 I CB 0.418 38.116 38.000 -0.504 0.000 1.401 136 I HN 0.672 nan 8.210 nan 0.000 0.491 137 H N 7.583 126.731 119.070 0.130 0.000 2.645 137 H HA 0.327 4.878 4.556 -0.008 0.000 0.257 137 H C -2.436 173.034 175.328 0.238 0.000 1.269 137 H CA -1.613 54.550 56.048 0.191 0.000 1.409 137 H CB 0.865 30.734 29.762 0.179 0.000 1.434 137 H HN 0.393 nan 8.280 nan 0.000 0.505 138 P HA -0.068 nan 4.420 nan 0.000 0.264 138 P C 0.799 178.278 177.300 0.298 0.000 1.183 138 P CA 0.333 63.613 63.100 0.299 0.000 0.763 138 P CB 1.178 33.013 31.700 0.225 0.000 0.807 139 Q N 0.668 120.642 119.800 0.290 0.000 2.462 139 Q HA 0.104 4.439 4.340 -0.008 0.000 0.224 139 Q C 0.749 176.853 176.000 0.173 0.000 0.911 139 Q CA 1.244 57.177 55.803 0.215 0.000 0.925 139 Q CB 0.075 28.910 28.738 0.162 0.000 1.063 139 Q HN 0.578 nan 8.270 nan 0.000 0.572 140 T N -1.102 113.545 114.554 0.156 0.000 2.906 140 T HA 0.688 5.033 4.350 -0.008 0.000 0.295 140 T C -0.835 173.907 174.700 0.071 0.000 1.075 140 T CA -0.795 61.281 62.100 -0.041 0.000 1.005 140 T CB 1.772 70.598 68.868 -0.070 0.000 1.136 140 T HN 0.146 nan 8.240 nan 0.000 0.498 141 Y N -1.253 119.048 120.300 0.002 0.000 2.609 141 Y HA 0.591 5.136 4.550 -0.008 0.000 0.336 141 Y C -0.843 174.975 175.900 -0.137 0.000 1.129 141 Y CA -1.371 56.704 58.100 -0.042 0.000 1.040 141 Y CB 1.257 39.664 38.460 -0.089 0.000 1.310 141 Y HN 0.843 nan 8.280 nan 0.000 0.460 142 N N 2.354 120.960 118.700 -0.156 0.000 2.426 142 N HA 0.211 4.946 4.740 -0.008 0.000 0.257 142 N C -0.390 174.912 175.510 -0.346 0.000 1.002 142 N CA 0.120 52.913 53.050 -0.429 0.000 0.942 142 N CB 0.343 38.166 38.487 -1.105 0.000 1.112 142 N HN 0.926 nan 8.380 nan 0.000 0.499 143 N N 1.372 119.987 118.700 -0.141 0.000 1.904 143 N HA -0.270 4.465 4.740 -0.008 0.000 0.217 143 N C -0.703 174.822 175.510 0.024 0.000 1.020 143 N CA 1.789 54.790 53.050 -0.082 0.000 3.606 143 N CB -0.951 37.417 38.487 -0.198 0.000 0.733 143 N HN 0.864 nan 8.380 nan 0.000 0.351 144 H N -1.114 117.871 119.070 -0.141 0.000 3.037 144 H HA 0.569 5.120 4.556 -0.008 0.000 0.336 144 H C -0.896 174.195 175.328 -0.394 0.000 1.323 144 H CA -0.570 55.282 56.048 -0.327 0.000 1.159 144 H CB 0.918 30.482 29.762 -0.331 0.000 1.882 144 H HN 0.018 nan 8.280 nan 0.000 0.535 145 I N 3.360 123.471 120.570 -0.765 0.000 2.372 145 I HA 0.182 4.346 4.170 -0.008 0.000 0.298 145 I C -0.467 175.421 176.117 -0.382 0.000 1.137 145 I CA 0.581 61.563 61.300 -0.530 0.000 1.314 145 I CB -0.161 37.427 38.000 -0.686 0.000 1.444 145 I HN 0.321 nan 8.210 nan 0.000 0.541 146 S N 7.130 122.734 115.700 -0.159 0.000 2.571 146 S HA 0.822 5.286 4.470 -0.008 0.000 0.284 146 S C -0.698 173.940 174.600 0.063 0.000 1.128 146 S CA -0.678 57.461 58.200 -0.102 0.000 0.970 146 S CB 2.202 65.394 63.200 -0.013 0.000 1.039 146 S HN 0.449 nan 8.310 nan 0.000 0.485 147 L N 0.288 121.583 121.223 0.121 0.000 2.671 147 L HA 0.799 5.134 4.340 -0.008 0.000 0.259 147 L C -1.128 175.870 176.870 0.214 0.000 1.021 147 L CA -0.933 54.012 54.840 0.175 0.000 0.871 147 L CB 1.485 43.615 42.059 0.118 0.000 1.472 147 L HN 0.520 nan 8.230 nan 0.000 0.410 148 R N 0.842 121.484 120.500 0.237 0.000 2.854 148 R HA 0.864 5.199 4.340 -0.008 0.000 0.271 148 R C -1.703 174.839 176.300 0.404 0.000 0.996 148 R CA -0.502 55.789 56.100 0.318 0.000 0.961 148 R CB 2.237 32.706 30.300 0.282 0.000 1.182 148 R HN 0.851 nan 8.270 nan 0.000 0.479 149 W N 0.246 121.583 121.300 0.060 0.000 2.989 149 W HA 0.616 5.271 4.660 -0.008 0.000 0.344 149 W C -1.805 174.704 176.519 -0.017 0.000 1.233 149 W CA -0.952 56.406 57.345 0.021 0.000 1.187 149 W CB 0.624 30.068 29.460 -0.026 0.000 1.443 149 W HN 0.542 nan 8.180 nan 0.000 0.573 150 E N 0.860 120.987 120.200 -0.121 0.000 2.390 150 E HA 0.728 5.073 4.350 -0.008 0.000 0.277 150 E C -2.161 174.110 176.600 -0.549 0.000 0.939 150 E CA -0.660 55.450 56.400 -0.483 0.000 0.769 150 E CB 2.109 31.562 29.700 -0.411 0.000 1.251 150 E HN 0.538 nan 8.360 nan 0.000 0.450 151 L N 3.647 124.452 121.223 -0.697 0.000 2.341 151 L HA 0.539 4.874 4.340 -0.008 0.000 0.278 151 L C -1.079 175.550 176.870 -0.402 0.000 1.005 151 L CA -0.913 53.678 54.840 -0.416 0.000 0.818 151 L CB 1.165 42.979 42.059 -0.408 0.000 1.259 151 L HN 0.578 nan 8.230 nan 0.000 0.418 152 Y N 1.979 122.372 120.300 0.156 0.000 2.352 152 Y HA 0.726 5.271 4.550 -0.009 0.000 0.339 152 Y C 0.311 176.342 175.900 0.219 0.000 0.992 152 Y CA -0.596 57.584 58.100 0.134 0.000 1.100 152 Y CB 1.966 40.465 38.460 0.066 0.000 1.192 152 Y HN 0.574 nan 8.280 nan 0.000 0.458 153 A N 3.249 126.198 122.820 0.215 0.000 2.423 153 A HA 0.751 5.066 4.320 -0.008 0.000 0.304 153 A C -1.064 176.546 177.584 0.045 0.000 1.104 153 A CA -0.952 51.119 52.037 0.058 0.000 0.757 153 A CB 1.059 19.942 19.000 -0.195 0.000 1.313 153 A HN 0.789 nan 8.150 nan 0.000 0.423 154 L N 1.683 122.918 121.223 0.020 0.000 2.485 154 L HA 0.210 4.545 4.340 -0.008 0.000 0.275 154 L C -1.823 175.028 176.870 -0.031 0.000 1.207 154 L CA -1.260 53.579 54.840 -0.002 0.000 0.855 154 L CB 0.054 42.096 42.059 -0.028 0.000 1.114 154 L HN 0.472 nan 8.230 nan 0.000 0.485 155 P HA 0.050 nan 4.420 nan 0.000 0.270 155 P C -0.586 176.663 177.300 -0.084 0.000 1.223 155 P CA -0.429 62.638 63.100 -0.056 0.000 0.785 155 P CB 0.419 32.084 31.700 -0.058 0.000 0.923 156 V N 2.853 122.715 119.914 -0.086 0.000 2.655 156 V HA 0.013 4.128 4.120 -0.008 0.000 0.300 156 V C 1.081 177.064 176.094 -0.184 0.000 1.044 156 V CA 0.123 62.358 62.300 -0.108 0.000 1.095 156 V CB -0.263 31.515 31.823 -0.076 0.000 0.952 156 V HN 0.432 nan 8.190 nan 0.000 0.485 157 K N 2.738 122.957 120.400 -0.301 0.000 2.202 157 K HA 0.192 4.507 4.320 -0.008 0.000 0.264 157 K C 1.484 177.800 176.600 -0.474 0.000 1.010 157 K CA 0.303 56.247 56.287 -0.571 0.000 0.940 157 K CB 1.102 32.837 32.500 -1.275 0.000 0.983 157 K HN 0.850 nan 8.250 nan 0.000 0.475 158 S N 0.708 116.153 115.700 -0.425 0.000 2.442 158 S HA -0.188 4.277 4.470 -0.008 0.000 0.236 158 S C 1.652 176.177 174.600 -0.124 0.000 1.007 158 S CA 1.064 59.130 58.200 -0.222 0.000 0.965 158 S CB -0.591 62.494 63.200 -0.190 0.000 0.773 158 S HN 0.670 nan 8.310 nan 0.000 0.504 159 Y N 2.988 123.257 120.300 -0.052 0.000 2.490 159 Y HA 0.462 5.007 4.550 -0.008 0.000 0.281 159 Y C 0.645 176.626 175.900 0.136 0.000 1.174 159 Y CA -1.069 57.044 58.100 0.022 0.000 1.295 159 Y CB -1.380 37.043 38.460 -0.061 0.000 1.062 159 Y HN 0.311 nan 8.280 nan 0.000 0.522 160 S N 0.283 116.099 115.700 0.194 0.000 2.610 160 S HA 0.266 4.731 4.470 -0.008 0.000 0.273 160 S C 0.050 174.735 174.600 0.142 0.000 1.274 160 S CA -0.385 57.933 58.200 0.196 0.000 1.023 160 S CB 0.369 63.614 63.200 0.075 0.000 0.962 160 S HN 0.555 nan 8.310 nan 0.000 0.523 161 N N 0.019 118.787 118.700 0.113 0.000 2.738 161 N HA -0.112 4.623 4.740 -0.008 0.000 0.249 161 N C -2.586 172.957 175.510 0.055 0.000 1.047 161 N CA 0.731 53.821 53.050 0.067 0.000 0.707 161 N CB -1.508 37.005 38.487 0.044 0.000 0.937 161 N HN 0.665 nan 8.380 nan 0.000 0.545 162 P HA 0.207 nan 4.420 nan 0.000 0.274 162 P C -0.319 176.940 177.300 -0.069 0.000 1.237 162 P CA -0.120 62.949 63.100 -0.053 0.000 0.793 162 P CB 1.035 32.642 31.700 -0.155 0.000 0.977 163 S N -0.186 115.456 115.700 -0.097 0.000 2.565 163 S HA 0.543 5.008 4.470 -0.008 0.000 0.290 163 S C -0.280 174.314 174.600 -0.011 0.000 1.150 163 S CA -0.560 57.637 58.200 -0.005 0.000 1.058 163 S CB 0.981 64.238 63.200 0.095 0.000 1.032 163 S HN 0.277 nan 8.310 nan 0.000 0.510 164 V N 2.690 122.636 119.914 0.052 0.000 2.808 164 V HA 0.472 4.587 4.120 -0.008 0.000 0.308 164 V C -0.844 175.292 176.094 0.069 0.000 1.099 164 V CA -0.720 61.604 62.300 0.040 0.000 0.920 164 V CB 2.001 33.811 31.823 -0.021 0.000 1.014 164 V HN 0.852 nan 8.190 nan 0.000 0.425 165 Q N 2.111 121.983 119.800 0.120 0.000 2.423 165 Q HA 0.864 5.199 4.340 -0.008 0.000 0.278 165 Q C -1.204 174.840 176.000 0.073 0.000 1.097 165 Q CA -0.847 54.987 55.803 0.051 0.000 0.809 165 Q CB 3.222 31.937 28.738 -0.039 0.000 1.391 165 Q HN 0.749 nan 8.270 nan 0.000 0.428 166 V N -2.465 117.411 119.914 -0.063 0.000 3.102 166 V HA 1.057 5.172 4.120 -0.008 0.000 0.312 166 V C -0.382 175.357 176.094 -0.592 0.000 1.135 166 V CA -0.249 61.832 62.300 -0.366 0.000 1.022 166 V CB 1.793 33.490 31.823 -0.211 0.000 1.056 166 V HN 0.922 nan 8.190 nan 0.000 0.436 167 G N 1.540 109.695 108.800 -1.075 0.000 2.428 167 G HA2 0.648 4.603 3.960 -0.008 0.000 0.304 167 G HA3 0.648 4.603 3.960 -0.008 0.000 0.304 167 G C -1.581 173.179 174.900 -0.233 0.000 1.303 167 G CA -0.109 44.691 45.100 -0.500 0.000 0.825 167 G HN 1.466 nan 8.290 nan 0.000 0.484 168 E N -2.012 118.266 120.200 0.130 0.000 2.393 168 E HA 0.760 5.105 4.350 -0.008 0.000 0.273 168 E C -1.735 175.064 176.600 0.330 0.000 0.918 168 E CA -1.192 55.352 56.400 0.240 0.000 0.773 168 E CB 2.920 32.701 29.700 0.135 0.000 1.275 168 E HN 1.107 nan 8.360 nan 0.000 0.451 169 V N 0.960 121.098 119.914 0.374 0.000 2.851 169 V HA 0.637 4.752 4.120 -0.008 0.000 0.307 169 V C -1.598 174.758 176.094 0.436 0.000 1.129 169 V CA -0.218 62.299 62.300 0.362 0.000 0.932 169 V CB 2.298 34.339 31.823 0.362 0.000 1.024 169 V HN 0.880 nan 8.190 nan 0.000 0.426 170 S N 5.035 120.886 115.700 0.251 0.000 2.632 170 S HA 0.603 5.068 4.470 -0.008 0.000 0.289 170 S C 0.854 175.255 174.600 -0.332 0.000 1.115 170 S CA -0.615 57.614 58.200 0.048 0.000 0.889 170 S CB 1.922 65.111 63.200 -0.017 0.000 1.116 170 S HN 0.694 nan 8.310 nan 0.000 0.486 171 I N 1.218 121.349 120.570 -0.731 0.000 2.142 171 I HA -0.028 4.137 4.170 -0.008 0.000 0.240 171 I C 2.041 177.961 176.117 -0.329 0.000 1.078 171 I CA 1.489 62.356 61.300 -0.722 0.000 1.343 171 I CB -0.666 36.950 38.000 -0.639 0.000 1.046 171 I HN 1.005 nan 8.210 nan 0.000 0.405 172 G N 1.214 109.873 108.800 -0.235 0.000 2.179 172 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.260 172 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.260 172 G C -0.092 174.719 174.900 -0.147 0.000 0.977 172 G CA 0.629 45.643 45.100 -0.143 0.000 0.641 172 G HN 0.603 nan 8.290 nan 0.000 0.533 173 D N -3.064 117.217 120.400 -0.199 0.000 2.838 173 D HA 0.471 5.106 4.640 -0.008 0.000 0.334 173 D C 0.521 176.652 176.300 -0.281 0.000 1.315 173 D CA -0.958 52.914 54.000 -0.212 0.000 0.917 173 D CB -0.114 40.597 40.800 -0.148 0.000 1.435 173 D HN -0.113 nan 8.370 nan 0.000 0.517 174 R N -0.006 120.335 120.500 -0.266 0.000 2.568 174 R HA 0.325 4.660 4.340 -0.008 0.000 0.288 174 R C 0.960 177.164 176.300 -0.160 0.000 1.077 174 R CA -0.157 55.775 56.100 -0.281 0.000 1.102 174 R CB -0.542 29.592 30.300 -0.277 0.000 1.278 174 R HN 0.378 nan 8.270 nan 0.000 0.560 175 S N 0.883 116.502 115.700 -0.135 0.000 2.387 175 S HA -0.043 4.422 4.470 -0.008 0.000 0.230 175 S C 1.538 176.112 174.600 -0.042 0.000 1.035 175 S CA 1.037 59.190 58.200 -0.079 0.000 1.014 175 S CB 0.059 63.214 63.200 -0.076 0.000 0.836 175 S HN 0.343 nan 8.310 nan 0.000 0.466 176 L N 0.871 122.068 121.223 -0.045 0.000 2.769 176 L HA 0.284 4.618 4.340 -0.008 0.000 0.240 176 L C 1.047 177.923 176.870 0.011 0.000 1.163 176 L CA -0.050 54.797 54.840 0.011 0.000 0.962 176 L CB -0.181 41.911 42.059 0.055 0.000 1.258 176 L HN 0.125 nan 8.230 nan 0.000 0.513 177 N N 0.555 119.238 118.700 -0.029 0.000 2.370 177 N HA -0.018 4.717 4.740 -0.008 0.000 0.198 177 N C -0.048 175.462 175.510 0.000 0.000 1.156 177 N CA 0.036 53.078 53.050 -0.014 0.000 0.839 177 N CB 0.412 38.853 38.487 -0.076 0.000 0.989 177 N HN 0.347 nan 8.380 nan 0.000 0.468 178 S N -2.918 112.784 115.700 0.004 0.000 2.611 178 S HA 0.814 5.279 4.470 -0.008 0.000 0.268 178 S C -0.139 174.471 174.600 0.017 0.000 1.156 178 S CA -0.286 57.917 58.200 0.004 0.000 0.817 178 S CB 1.502 64.698 63.200 -0.006 0.000 1.122 178 S HN 0.375 nan 8.310 nan 0.000 0.466 179 G N -0.224 108.586 108.800 0.017 0.000 2.525 179 G HA2 0.352 4.307 3.960 -0.008 0.000 0.685 179 G HA3 0.352 4.307 3.960 -0.008 0.000 0.685 179 G C -0.521 174.400 174.900 0.036 0.000 1.290 179 G CA -0.167 44.949 45.100 0.027 0.000 0.915 179 G HN 1.686 nan 8.290 nan 0.000 0.548 180 T N -0.631 113.950 114.554 0.044 0.000 2.900 180 T HA 0.862 5.206 4.350 -0.008 0.000 0.295 180 T C 0.745 175.488 174.700 0.072 0.000 1.044 180 T CA 1.747 63.878 62.100 0.052 0.000 0.995 180 T CB 1.044 69.935 68.868 0.040 0.000 1.072 180 T HN 2.860 nan 8.240 nan 0.000 0.473 181 G N 2.140 110.997 108.800 0.095 0.000 2.741 181 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.222 181 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.222 181 G C 0.039 175.044 174.900 0.176 0.000 1.364 181 G CA -0.127 45.049 45.100 0.127 0.000 0.866 181 G HN 1.445 nan 8.290 nan 0.000 0.555 182 S N -0.134 115.673 115.700 0.178 0.000 2.525 182 S HA 0.539 5.004 4.470 -0.008 0.000 0.285 182 S C 0.541 175.230 174.600 0.149 0.000 1.283 182 S CA 0.619 58.936 58.200 0.195 0.000 1.072 182 S CB 0.034 63.297 63.200 0.105 0.000 0.867 182 S HN 0.711 nan 8.310 nan 0.000 0.492 183 R N 2.367 122.975 120.500 0.180 0.000 2.574 183 R HA 0.525 4.860 4.340 -0.008 0.000 0.288 183 R C -0.980 175.414 176.300 0.157 0.000 1.004 183 R CA -0.618 55.566 56.100 0.139 0.000 0.895 183 R CB 2.261 32.636 30.300 0.125 0.000 1.191 183 R HN 0.785 nan 8.270 nan 0.000 0.444 184 T N 0.003 114.629 114.554 0.120 0.000 2.903 184 T HA 0.757 5.102 4.350 -0.008 0.000 0.299 184 T C -0.565 174.199 174.700 0.108 0.000 1.093 184 T CA -0.877 61.303 62.100 0.133 0.000 1.002 184 T CB 1.390 70.320 68.868 0.103 0.000 1.127 184 T HN 0.440 nan 8.240 nan 0.000 0.488 185 I N -0.902 119.752 120.570 0.141 0.000 2.769 185 I HA 0.862 5.027 4.170 -0.008 0.000 0.298 185 I C -1.324 174.868 176.117 0.126 0.000 1.128 185 I CA -1.361 59.997 61.300 0.097 0.000 1.031 185 I CB 2.117 40.148 38.000 0.053 0.000 1.235 185 I HN 0.523 nan 8.210 nan 0.000 0.423 186 V N 4.516 124.437 119.914 0.011 0.000 2.459 186 V HA 0.647 4.762 4.120 -0.008 0.000 0.295 186 V C -0.198 175.767 176.094 -0.215 0.000 1.029 186 V CA -0.576 61.661 62.300 -0.105 0.000 0.874 186 V CB 1.599 33.282 31.823 -0.233 0.000 0.985 186 V HN 0.640 nan 8.190 nan 0.000 0.438 187 R N 3.451 123.868 120.500 -0.138 0.000 2.343 187 R HA 0.432 4.767 4.340 -0.008 0.000 0.320 187 R C -0.522 175.558 176.300 -0.368 0.000 0.956 187 R CA -0.582 55.411 56.100 -0.178 0.000 0.836 187 R CB 1.096 31.456 30.300 0.100 0.000 1.151 187 R HN 0.729 nan 8.270 nan 0.000 0.450 188 H N 1.977 120.964 119.070 -0.138 0.000 2.690 188 H HA 0.218 4.770 4.556 -0.007 0.000 0.314 188 H C 0.014 175.148 175.328 -0.323 0.000 1.069 188 H CA -0.324 55.579 56.048 -0.243 0.000 1.436 188 H CB 1.270 30.934 29.762 -0.163 0.000 1.462 188 H HN 0.100 nan 8.280 nan 0.000 0.511 189 V N 4.301 123.918 119.914 -0.496 0.000 2.417 189 V HA 0.172 4.287 4.120 -0.008 0.000 0.291 189 V C 0.376 176.178 176.094 -0.486 0.000 1.024 189 V CA -0.833 61.139 62.300 -0.547 0.000 0.861 189 V CB 1.860 33.055 31.823 -1.046 0.000 0.985 189 V HN 0.628 nan 8.190 nan 0.000 0.436 190 K N 3.930 124.176 120.400 -0.256 0.000 2.213 190 K HA 0.530 4.845 4.320 -0.008 0.000 0.270 190 K C -0.918 175.637 176.600 -0.076 0.000 1.002 190 K CA -0.618 55.542 56.287 -0.212 0.000 0.868 190 K CB 0.776 33.225 32.500 -0.085 0.000 1.093 190 K HN 0.403 nan 8.250 nan 0.000 0.454 191 F N 4.919 124.927 119.950 0.098 0.000 2.518 191 F HA 0.140 4.662 4.527 -0.009 0.000 0.359 191 F C -1.233 174.589 175.800 0.036 0.000 1.118 191 F CA -1.852 56.218 58.000 0.116 0.000 1.287 191 F CB 0.219 39.246 39.000 0.045 0.000 1.132 191 F HN 0.593 nan 8.300 nan 0.000 0.587 192 P HA -0.150 nan 4.420 nan 0.000 0.216 192 P C -0.320 177.006 177.300 0.043 0.000 1.154 192 P CA 1.396 64.558 63.100 0.103 0.000 0.865 192 P CB 0.156 31.898 31.700 0.069 0.000 0.789 193 V N -1.246 118.659 119.914 -0.014 0.000 2.789 193 V HA 0.215 4.330 4.120 -0.008 0.000 0.311 193 V C -0.019 176.010 176.094 -0.109 0.000 1.073 193 V CA -1.262 60.994 62.300 -0.073 0.000 0.921 193 V CB 2.170 33.912 31.823 -0.135 0.000 1.009 193 V HN -0.101 nan 8.190 nan 0.000 0.426 194 E N 2.310 122.494 120.200 -0.027 0.000 2.344 194 E HA 0.255 4.600 4.350 -0.008 0.000 0.270 194 E C -1.036 175.552 176.600 -0.020 0.000 1.021 194 E CA -0.332 56.096 56.400 0.046 0.000 0.887 194 E CB 0.490 30.241 29.700 0.085 0.000 0.997 194 E HN 0.442 nan 8.360 nan 0.000 0.429 195 F N 3.398 123.399 119.950 0.085 0.000 2.444 195 F HA 0.049 4.570 4.527 -0.009 0.000 0.331 195 F C 1.371 177.186 175.800 0.026 0.000 1.167 195 F CA -0.137 57.867 58.000 0.006 0.000 1.262 195 F CB 0.502 39.471 39.000 -0.052 0.000 1.196 195 F HN 0.523 nan 8.300 nan 0.000 0.583 196 L N 0.321 121.687 121.223 0.239 0.000 2.240 196 L HA -0.003 4.332 4.340 -0.008 0.000 0.211 196 L C 0.770 177.707 176.870 0.112 0.000 1.106 196 L CA 0.720 55.640 54.840 0.135 0.000 0.793 196 L CB -0.542 41.574 42.059 0.094 0.000 0.927 196 L HN 0.668 nan 8.230 nan 0.000 0.446 197 S N -2.206 113.556 115.700 0.103 0.000 2.697 197 S HA 0.515 4.980 4.470 -0.008 0.000 0.289 197 S C -0.557 174.047 174.600 0.006 0.000 1.149 197 S CA -0.923 57.306 58.200 0.050 0.000 0.850 197 S CB 1.887 65.099 63.200 0.019 0.000 1.151 197 S HN -0.210 nan 8.310 nan 0.000 0.491 198 V N 3.519 123.432 119.914 -0.001 0.000 2.479 198 V HA 0.346 4.461 4.120 -0.008 0.000 0.281 198 V C -1.616 174.385 176.094 -0.155 0.000 1.031 198 V CA -0.855 61.436 62.300 -0.016 0.000 1.038 198 V CB 0.060 31.900 31.823 0.028 0.000 0.981 198 V HN 0.811 nan 8.190 nan 0.000 0.478 199 P HA 0.472 nan 4.420 nan 0.000 0.279 199 P C -0.639 176.519 177.300 -0.236 0.000 1.276 199 P CA -0.613 62.179 63.100 -0.513 0.000 0.801 199 P CB 1.193 32.240 31.700 -1.089 0.000 1.127 200 I N -2.218 118.223 120.570 -0.214 0.000 2.677 200 I HA 0.562 4.727 4.170 -0.008 0.000 0.305 200 I C -0.576 175.437 176.117 -0.172 0.000 0.988 200 I CA -0.836 60.402 61.300 -0.104 0.000 1.260 200 I CB 0.895 38.915 38.000 0.034 0.000 1.410 200 I HN -0.023 nan 8.210 nan 0.000 0.523 201 V N 3.633 123.440 119.914 -0.178 0.000 2.447 201 V HA 0.486 4.601 4.120 -0.008 0.000 0.292 201 V C -0.146 175.837 176.094 -0.185 0.000 1.021 201 V CA -0.408 61.731 62.300 -0.269 0.000 0.850 201 V CB 1.070 32.479 31.823 -0.691 0.000 1.005 201 V HN 0.976 nan 8.190 nan 0.000 0.426 202 S N 6.273 121.929 115.700 -0.073 0.000 2.541 202 S HA 0.862 5.327 4.470 -0.008 0.000 0.283 202 S C -0.508 174.120 174.600 0.046 0.000 1.196 202 S CA -0.504 57.689 58.200 -0.013 0.000 1.062 202 S CB 0.927 64.138 63.200 0.019 0.000 1.009 202 S HN 0.742 nan 8.310 nan 0.000 0.502 203 I N 0.557 121.164 120.570 0.062 0.000 2.969 203 I HA 0.980 5.145 4.170 -0.008 0.000 0.307 203 I C -0.241 176.033 176.117 0.262 0.000 1.149 203 I CA -1.138 60.256 61.300 0.156 0.000 1.008 203 I CB 2.095 40.093 38.000 -0.003 0.000 1.232 203 I HN 0.755 nan 8.210 nan 0.000 0.435 204 G N 2.152 111.203 108.800 0.419 0.000 2.753 204 G HA2 0.470 4.425 3.960 -0.008 0.000 0.297 204 G HA3 0.470 4.425 3.960 -0.008 0.000 0.297 204 G C -1.627 173.493 174.900 0.367 0.000 1.430 204 G CA -0.572 44.760 45.100 0.387 0.000 1.040 204 G HN 0.894 nan 8.290 nan 0.000 0.530 205 C N 2.281 121.698 119.300 0.195 0.000 2.593 205 C HA 0.612 5.067 4.460 -0.008 0.000 0.409 205 C C 1.355 176.233 174.990 -0.187 0.000 1.304 205 C CA -0.383 58.414 59.018 -0.368 0.000 2.007 205 C CB -0.111 27.326 27.740 -0.505 0.000 2.614 205 C HN 0.844 nan 8.230 nan 0.000 0.585 206 K N 3.363 123.614 120.400 -0.248 0.000 2.483 206 K HA 0.314 4.629 4.320 -0.008 0.000 0.206 206 K C -0.174 176.328 176.600 -0.163 0.000 1.086 206 K CA -0.261 55.945 56.287 -0.134 0.000 1.052 206 K CB 0.277 32.744 32.500 -0.055 0.000 0.904 206 K HN 0.579 nan 8.250 nan 0.000 0.557 207 K N 1.207 121.443 120.400 -0.273 0.000 2.571 207 K HA 0.247 4.562 4.320 -0.008 0.000 0.252 207 K C -1.953 174.431 176.600 -0.360 0.000 0.956 207 K CA -0.654 55.490 56.287 -0.237 0.000 0.822 207 K CB 2.443 34.847 32.500 -0.161 0.000 1.286 207 K HN -0.023 nan 8.250 nan 0.000 0.439 208 V N 3.169 122.904 119.914 -0.299 0.000 2.487 208 V HA 0.358 4.473 4.120 -0.008 0.000 0.298 208 V C -1.112 174.876 176.094 -0.177 0.000 1.028 208 V CA -0.585 61.509 62.300 -0.344 0.000 0.860 208 V CB 1.671 33.289 31.823 -0.343 0.000 0.991 208 V HN 0.776 nan 8.190 nan 0.000 0.427 209 D N 4.024 124.348 120.400 -0.127 0.000 2.389 209 D HA 0.718 5.353 4.640 -0.008 0.000 0.256 209 D C -0.630 175.683 176.300 0.021 0.000 1.239 209 D CA 0.052 54.020 54.000 -0.054 0.000 0.925 209 D CB 1.555 42.343 40.800 -0.021 0.000 1.145 209 D HN 0.812 nan 8.370 nan 0.000 0.542 210 A N 3.047 125.878 122.820 0.019 0.000 2.589 210 A HA 0.523 4.838 4.320 -0.008 0.000 0.296 210 A C -1.585 176.049 177.584 0.083 0.000 1.062 210 A CA -0.747 51.339 52.037 0.083 0.000 0.686 210 A CB 1.143 20.193 19.000 0.082 0.000 1.282 210 A HN 0.577 nan 8.150 nan 0.000 0.404 211 H N 0.753 119.847 119.070 0.039 0.000 2.467 211 H HA 0.580 5.134 4.556 -0.005 0.000 0.331 211 H C 1.068 176.406 175.328 0.016 0.000 1.120 211 H CA 1.042 57.103 56.048 0.022 0.000 1.270 211 H CB 1.266 31.040 29.762 0.021 0.000 1.466 211 H HN 0.870 nan 8.280 nan 0.000 0.504 212 T N 0.904 115.383 114.554 -0.126 0.000 2.813 212 T HA 0.026 4.371 4.350 -0.008 0.000 0.297 212 T C 0.199 174.945 174.700 0.077 0.000 1.036 212 T CA -0.859 61.220 62.100 -0.035 0.000 1.044 212 T CB 0.800 69.617 68.868 -0.085 0.000 0.993 212 T HN 0.583 nan 8.240 nan 0.000 0.535 213 D N 0.758 121.171 120.400 0.021 0.000 2.473 213 D HA 0.176 4.811 4.640 -0.008 0.000 0.226 213 D C -0.178 176.131 176.300 0.014 0.000 1.089 213 D CA -0.508 53.509 54.000 0.028 0.000 0.883 213 D CB -1.168 39.617 40.800 -0.025 0.000 1.029 213 D HN 0.721 nan 8.370 nan 0.000 0.517 214 N N 3.169 121.893 118.700 0.040 0.000 2.699 214 N HA -0.246 4.489 4.740 -0.008 0.000 0.256 214 N C 0.980 176.491 175.510 0.001 0.000 0.993 214 N CA 0.723 53.787 53.050 0.024 0.000 0.759 214 N CB -0.702 37.795 38.487 0.017 0.000 0.906 214 N HN 0.739 nan 8.380 nan 0.000 0.541 215 G N -1.171 107.623 108.800 -0.011 0.000 2.241 215 G HA2 -0.380 3.575 3.960 -0.008 0.000 0.244 215 G HA3 -0.380 3.575 3.960 -0.008 0.000 0.244 215 G C 0.010 174.888 174.900 -0.037 0.000 0.998 215 G CA 0.437 45.521 45.100 -0.028 0.000 0.621 215 G HN 0.543 nan 8.290 nan 0.000 0.519 216 Q N 0.467 120.241 119.800 -0.043 0.000 2.294 216 Q HA 0.732 5.067 4.340 -0.008 0.000 0.257 216 Q C 0.152 176.094 176.000 -0.097 0.000 0.955 216 Q CA -0.421 55.339 55.803 -0.071 0.000 0.936 216 Q CB 0.836 29.524 28.738 -0.084 0.000 1.188 216 Q HN 0.396 nan 8.270 nan 0.000 0.420 217 M N 3.978 123.520 119.600 -0.097 0.000 2.188 217 M HA 0.426 4.901 4.480 -0.008 0.000 0.357 217 M C -1.343 174.819 176.300 -0.229 0.000 1.204 217 M CA 0.299 55.546 55.300 -0.089 0.000 1.095 217 M CB 0.839 33.435 32.600 -0.007 0.000 1.604 217 M HN 0.587 nan 8.290 nan 0.000 0.464 218 R N 6.318 126.636 120.500 -0.304 0.000 2.518 218 R HA 0.528 4.863 4.340 -0.008 0.000 0.296 218 R C -1.755 174.361 176.300 -0.306 0.000 1.080 218 R CA -0.537 55.135 56.100 -0.714 0.000 0.922 218 R CB 1.327 30.732 30.300 -1.491 0.000 1.184 218 R HN 0.924 nan 8.270 nan 0.000 0.445 219 W N 1.922 123.172 121.300 -0.084 0.000 3.167 219 W HA 0.679 5.328 4.660 -0.018 0.000 0.324 219 W C -1.513 175.242 176.519 0.393 0.000 1.230 219 W CA -0.825 56.632 57.345 0.186 0.000 1.184 219 W CB 1.598 31.153 29.460 0.159 0.000 1.414 219 W HN 0.518 nan 8.180 nan 0.000 0.551 220 E N 0.903 121.602 120.200 0.833 0.000 2.392 220 E HA 0.586 4.931 4.350 -0.008 0.000 0.279 220 E C -1.260 175.656 176.600 0.528 0.000 0.964 220 E CA -0.650 56.112 56.400 0.603 0.000 0.777 220 E CB 2.450 32.353 29.700 0.339 0.000 1.249 220 E HN 0.788 nan 8.360 nan 0.000 0.449 221 G N 2.319 111.286 108.800 0.278 0.000 2.524 221 G HA2 0.621 4.576 3.960 -0.008 0.000 0.310 221 G HA3 0.621 4.576 3.960 -0.008 0.000 0.310 221 G C -1.347 173.350 174.900 -0.338 0.000 1.279 221 G CA -0.537 44.341 45.100 -0.369 0.000 0.974 221 G HN 0.315 nan 8.290 nan 0.000 0.484 222 K N 0.586 120.784 120.400 -0.338 0.000 2.468 222 K HA 0.489 4.804 4.320 -0.008 0.000 0.252 222 K C -0.426 176.058 176.600 -0.193 0.000 0.932 222 K CA -0.708 55.452 56.287 -0.213 0.000 0.794 222 K CB 2.289 34.717 32.500 -0.119 0.000 1.241 222 K HN 0.647 nan 8.250 nan 0.000 0.428 223 S N 2.061 117.679 115.700 -0.136 0.000 2.499 223 S HA 0.405 4.870 4.470 -0.008 0.000 0.279 223 S C -0.423 174.178 174.600 0.002 0.000 1.219 223 S CA -0.642 57.546 58.200 -0.019 0.000 1.062 223 S CB 1.027 64.089 63.200 -0.231 0.000 0.978 223 S HN 0.562 nan 8.310 nan 0.000 0.489 224 E N 1.127 121.379 120.200 0.086 0.000 2.456 224 E HA 0.406 4.751 4.350 -0.008 0.000 0.276 224 E C -0.849 175.801 176.600 0.083 0.000 0.981 224 E CA -1.379 55.047 56.400 0.044 0.000 0.814 224 E CB 0.727 30.433 29.700 0.010 0.000 1.382 224 E HN 0.590 nan 8.360 nan 0.000 0.459 225 N N 0.601 119.333 118.700 0.054 0.000 2.714 225 N HA -0.191 4.544 4.740 -0.008 0.000 0.252 225 N C -0.742 174.823 175.510 0.092 0.000 1.014 225 N CA 0.848 53.934 53.050 0.060 0.000 0.735 225 N CB -1.473 37.045 38.487 0.052 0.000 0.924 225 N HN 0.443 nan 8.380 nan 0.000 0.540 226 I N 0.478 121.110 120.570 0.104 0.000 2.496 226 I HA 0.078 4.243 4.170 -0.008 0.000 0.285 226 I C 1.460 177.659 176.117 0.137 0.000 1.080 226 I CA 0.158 61.549 61.300 0.152 0.000 1.404 226 I CB 0.774 38.838 38.000 0.107 0.000 1.403 226 I HN 0.217 nan 8.210 nan 0.000 0.539 227 T N -0.314 114.349 114.554 0.181 0.000 2.773 227 T HA 0.253 4.598 4.350 -0.008 0.000 0.278 227 T C 1.111 175.999 174.700 0.312 0.000 1.011 227 T CA -0.029 62.175 62.100 0.174 0.000 1.014 227 T CB 1.356 70.291 68.868 0.111 0.000 1.293 227 T HN 0.650 nan 8.240 nan 0.000 0.554 228 T N -1.373 113.340 114.554 0.265 0.000 2.929 228 T HA 0.002 4.346 4.350 -0.008 0.000 0.271 228 T C 1.430 176.438 174.700 0.512 0.000 1.085 228 T CA 0.855 63.178 62.100 0.372 0.000 1.125 228 T CB -0.417 68.596 68.868 0.241 0.000 0.874 228 T HN 0.657 nan 8.240 nan 0.000 0.494 229 K N 0.577 121.173 120.400 0.327 0.000 2.334 229 K HA 0.449 4.764 4.320 -0.008 0.000 0.195 229 K C 1.152 177.724 176.600 -0.048 0.000 1.045 229 K CA 0.368 56.784 56.287 0.215 0.000 1.004 229 K CB 0.641 33.185 32.500 0.074 0.000 0.837 229 K HN 0.529 nan 8.250 nan 0.000 0.510 230 G N 0.625 109.243 108.800 -0.304 0.000 2.335 230 G HA2 0.363 4.318 3.960 -0.008 0.000 0.291 230 G HA3 0.363 4.318 3.960 -0.008 0.000 0.291 230 G C -1.813 172.850 174.900 -0.395 0.000 1.261 230 G CA -0.859 43.656 45.100 -0.975 0.000 0.871 230 G HN 0.121 nan 8.290 nan 0.000 0.491 231 F N -1.733 117.900 119.950 -0.529 0.000 2.779 231 F HA 0.785 5.307 4.527 -0.009 0.000 0.316 231 F C -1.955 173.731 175.800 -0.190 0.000 1.164 231 F CA -1.287 56.558 58.000 -0.258 0.000 0.924 231 F CB 1.440 40.317 39.000 -0.205 0.000 1.348 231 F HN 0.345 nan 8.300 nan 0.000 0.467 232 D N 2.423 122.759 120.400 -0.108 0.000 2.256 232 D HA 0.305 4.940 4.640 -0.008 0.000 0.240 232 D C -1.170 175.043 176.300 -0.144 0.000 1.062 232 D CA -0.133 53.724 54.000 -0.239 0.000 0.832 232 D CB 2.454 43.195 40.800 -0.099 0.000 1.135 232 D HN 0.469 nan 8.370 nan 0.000 0.484 233 L N 2.955 123.996 121.223 -0.304 0.000 2.261 233 L HA 0.273 4.608 4.340 -0.008 0.000 0.289 233 L C -0.341 176.373 176.870 -0.260 0.000 1.059 233 L CA 0.047 54.743 54.840 -0.240 0.000 0.816 233 L CB 0.208 42.096 42.059 -0.285 0.000 1.191 233 L HN 0.212 nan 8.230 nan 0.000 0.431 234 T N 6.512 120.926 114.554 -0.234 0.000 2.728 234 T HA 0.387 4.732 4.350 -0.008 0.000 0.296 234 T C -0.174 174.430 174.700 -0.160 0.000 0.940 234 T CA 0.028 62.064 62.100 -0.107 0.000 1.013 234 T CB -0.022 68.812 68.868 -0.056 0.000 0.912 234 T HN 0.224 nan 8.240 nan 0.000 0.484 235 F N 3.281 123.265 119.950 0.056 0.000 2.404 235 F HA 0.597 5.118 4.527 -0.010 0.000 0.339 235 F C 0.497 176.399 175.800 0.169 0.000 1.105 235 F CA -0.929 57.164 58.000 0.155 0.000 1.087 235 F CB 0.866 39.963 39.000 0.161 0.000 1.143 235 F HN 0.326 nan 8.300 nan 0.000 0.491 236 I N 2.007 122.825 120.570 0.413 0.000 2.582 236 I HA 0.434 4.599 4.170 -0.008 0.000 0.292 236 I C -0.243 176.183 176.117 0.514 0.000 1.066 236 I CA -0.394 61.130 61.300 0.375 0.000 1.053 236 I CB 2.502 40.669 38.000 0.278 0.000 1.241 236 I HN 0.522 nan 8.210 nan 0.000 0.421 237 T N 3.955 118.792 114.554 0.471 0.000 2.838 237 T HA 0.765 5.110 4.350 -0.008 0.000 0.292 237 T C -1.805 173.250 174.700 0.591 0.000 1.113 237 T CA -0.426 61.962 62.100 0.481 0.000 1.008 237 T CB 1.615 70.618 68.868 0.225 0.000 1.259 237 T HN 0.743 nan 8.240 nan 0.000 0.520 238 W N -0.450 120.906 121.300 0.094 0.000 2.894 238 W HA 0.640 5.306 4.660 0.009 0.000 0.424 238 W C 0.479 177.034 176.519 0.060 0.000 1.072 238 W CA -0.350 57.034 57.345 0.065 0.000 1.194 238 W CB -0.273 29.217 29.460 0.050 0.000 1.471 238 W HN 1.175 nan 8.180 nan 0.000 0.608 239 G N 1.593 110.476 108.800 0.138 0.000 2.602 239 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.306 239 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.306 239 G C 0.190 175.104 174.900 0.022 0.000 1.301 239 G CA 0.980 46.093 45.100 0.023 0.000 0.974 239 G HN 0.898 nan 8.290 nan 0.000 0.547 240 N N 1.757 120.452 118.700 -0.008 0.000 2.273 240 N HA 0.111 4.846 4.740 -0.008 0.000 0.231 240 N C 0.173 175.688 175.510 0.008 0.000 1.134 240 N CA 0.009 53.065 53.050 0.011 0.000 0.856 240 N CB -0.131 38.365 38.487 0.015 0.000 1.068 240 N HN 0.484 nan 8.380 nan 0.000 0.510 241 N N 0.932 119.620 118.700 -0.019 0.000 2.454 241 N HA 0.161 4.896 4.740 -0.008 0.000 0.260 241 N C -0.080 175.459 175.510 0.050 0.000 1.218 241 N CA 0.171 53.227 53.050 0.009 0.000 0.904 241 N CB 0.766 39.227 38.487 -0.044 0.000 1.065 241 N HN 0.126 nan 8.380 nan 0.000 0.462 242 A N 2.375 125.244 122.820 0.081 0.000 2.294 242 A HA 0.397 4.712 4.320 -0.008 0.000 0.316 242 A C -0.439 177.217 177.584 0.119 0.000 1.359 242 A CA -0.634 51.452 52.037 0.081 0.000 0.956 242 A CB 0.213 19.245 19.000 0.053 0.000 1.155 242 A HN 0.472 nan 8.150 nan 0.000 0.544 243 V N 3.878 123.851 119.914 0.099 0.000 2.350 243 V HA 0.102 4.217 4.120 -0.008 0.000 0.276 243 V C 0.730 176.877 176.094 0.088 0.000 1.028 243 V CA -0.021 62.343 62.300 0.107 0.000 0.860 243 V CB 0.605 32.495 31.823 0.112 0.000 0.990 243 V HN 0.995 nan 8.190 nan 0.000 0.453 244 Y N 3.293 123.584 120.300 -0.015 0.000 2.231 244 Y HA 0.127 4.672 4.550 -0.008 0.000 0.294 244 Y C 0.934 176.790 175.900 -0.074 0.000 1.120 244 Y CA 1.387 59.465 58.100 -0.036 0.000 1.141 244 Y CB 0.643 39.087 38.460 -0.025 0.000 1.022 244 Y HN 0.695 nan 8.280 nan 0.000 0.523 245 D N -0.978 119.496 120.400 0.122 0.000 2.623 245 D HA 0.435 5.070 4.640 -0.008 0.000 0.241 245 D C -1.901 174.343 176.300 -0.095 0.000 1.241 245 D CA -0.390 53.592 54.000 -0.029 0.000 0.788 245 D CB 1.406 42.232 40.800 0.043 0.000 1.413 245 D HN 0.067 nan 8.370 nan 0.000 0.429 246 L N 0.791 121.921 121.223 -0.155 0.000 2.434 246 L HA 0.668 5.003 4.340 -0.008 0.000 0.260 246 L C -0.650 176.176 176.870 -0.074 0.000 0.983 246 L CA -0.632 54.104 54.840 -0.173 0.000 0.820 246 L CB 2.686 44.743 42.059 -0.003 0.000 1.361 246 L HN 0.309 nan 8.230 nan 0.000 0.410 247 T N 1.241 115.678 114.554 -0.195 0.000 2.886 247 T HA 0.659 5.004 4.350 -0.008 0.000 0.292 247 T C -1.057 173.499 174.700 -0.240 0.000 1.012 247 T CA -0.405 61.672 62.100 -0.040 0.000 0.982 247 T CB 1.184 70.026 68.868 -0.043 0.000 1.018 247 T HN 0.110 nan 8.240 nan 0.000 0.451 248 F N 1.242 121.316 119.950 0.208 0.000 2.508 248 F HA 0.467 4.989 4.527 -0.008 0.000 0.325 248 F C 0.452 176.362 175.800 0.183 0.000 1.090 248 F CA -1.014 57.086 58.000 0.167 0.000 0.945 248 F CB 1.468 40.565 39.000 0.162 0.000 1.156 248 F HN 0.368 nan 8.300 nan 0.000 0.463 249 D N 1.321 121.904 120.400 0.306 0.000 2.264 249 D HA 0.224 4.859 4.640 -0.008 0.000 0.249 249 D C -0.900 175.584 176.300 0.307 0.000 1.070 249 D CA 0.154 54.285 54.000 0.219 0.000 0.912 249 D CB 1.129 41.989 40.800 0.100 0.000 1.193 249 D HN 0.417 nan 8.370 nan 0.000 0.427 250 Y N -1.068 119.360 120.300 0.214 0.000 2.524 250 Y HA 0.701 5.245 4.550 -0.009 0.000 0.344 250 Y C -1.266 174.699 175.900 0.109 0.000 1.012 250 Y CA -1.218 56.977 58.100 0.157 0.000 1.068 250 Y CB 1.086 39.672 38.460 0.210 0.000 1.249 250 Y HN 0.031 nan 8.280 nan 0.000 0.468 251 V N 3.193 123.237 119.914 0.217 0.000 2.409 251 V HA 0.734 4.849 4.120 -0.008 0.000 0.290 251 V C -0.313 175.868 176.094 0.144 0.000 1.017 251 V CA -0.743 61.620 62.300 0.107 0.000 0.841 251 V CB 0.845 32.686 31.823 0.030 0.000 1.003 251 V HN 1.093 nan 8.190 nan 0.000 0.426 252 A N 5.144 128.090 122.820 0.210 0.000 2.274 252 A HA 0.831 5.146 4.320 -0.008 0.000 0.309 252 A C -0.551 176.935 177.584 -0.164 0.000 1.226 252 A CA -0.407 51.632 52.037 0.003 0.000 0.853 252 A CB 1.004 20.009 19.000 0.008 0.000 1.146 252 A HN 0.692 nan 8.150 nan 0.000 0.518 253 V N 2.865 122.556 119.914 -0.372 0.000 2.487 253 V HA 0.407 4.522 4.120 -0.008 0.000 0.298 253 V C -0.046 175.539 176.094 -0.848 0.000 1.028 253 V CA -0.579 61.393 62.300 -0.547 0.000 0.860 253 V CB 1.588 33.067 31.823 -0.573 0.000 0.991 253 V HN 0.977 nan 8.190 nan 0.000 0.427 254 E N 3.596 123.311 120.200 -0.808 0.000 2.158 254 E HA 0.557 4.901 4.350 -0.008 0.000 0.271 254 E C -1.677 174.605 176.600 -0.531 0.000 0.911 254 E CA -0.521 55.459 56.400 -0.700 0.000 0.767 254 E CB 1.193 30.529 29.700 -0.607 0.000 1.120 254 E HN 0.493 nan 8.360 nan 0.000 0.405 255 F N 3.017 122.894 119.950 -0.122 0.000 2.425 255 F HA 0.250 4.771 4.527 -0.009 0.000 0.331 255 F C 1.137 176.910 175.800 -0.045 0.000 1.085 255 F CA -0.721 57.244 58.000 -0.059 0.000 1.028 255 F CB 1.022 39.995 39.000 -0.044 0.000 1.177 255 F HN 0.605 nan 8.300 nan 0.000 0.487 256 N N 1.336 120.145 118.700 0.183 0.000 2.741 256 N HA -0.255 4.480 4.740 -0.008 0.000 0.250 256 N C -1.104 174.437 175.510 0.051 0.000 1.115 256 N CA 0.474 53.578 53.050 0.091 0.000 0.724 256 N CB -1.057 37.473 38.487 0.071 0.000 1.090 256 N HN 0.681 nan 8.380 nan 0.000 0.558 257 N N 0.000 118.726 118.700 0.043 0.000 1.763 257 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 257 N CA 0.000 53.070 53.050 0.033 0.000 0.885 257 N CB 0.000 38.506 38.487 0.032 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667