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 2vmc_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 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.902 174.900 0.003 0.000 0.946 6 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 7 S N -0.308 115.404 115.700 0.020 0.000 2.614 7 S HA 0.687 5.157 4.470 -0.000 0.000 0.265 7 S C 0.107 174.771 174.600 0.106 0.000 1.303 7 S CA -0.482 57.758 58.200 0.067 0.000 1.000 7 S CB 2.088 65.343 63.200 0.092 0.000 0.935 7 S HN 0.444 nan 8.310 nan 0.000 0.551 8 V N 2.721 122.702 119.914 0.112 0.000 2.407 8 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 8 V C 0.338 176.488 176.094 0.092 0.000 1.037 8 V CA -0.629 61.716 62.300 0.076 0.000 0.900 8 V CB 1.214 33.044 31.823 0.012 0.000 0.983 8 V HN 1.032 nan 8.190 nan 0.000 0.459 9 S N 3.435 119.168 115.700 0.055 0.000 2.416 9 S HA 0.090 4.560 4.470 -0.000 0.000 0.302 9 S C 1.050 175.557 174.600 -0.155 0.000 1.120 9 S CA -0.653 57.471 58.200 -0.127 0.000 1.067 9 S CB 0.302 63.478 63.200 -0.040 0.000 1.057 9 S HN 0.746 nan 8.310 nan 0.000 0.518 10 C N 3.005 122.178 119.300 -0.212 0.000 2.436 10 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 10 C C 2.499 177.397 174.990 -0.153 0.000 1.241 10 C CA 0.400 59.334 59.018 -0.140 0.000 1.721 10 C CB -1.355 26.333 27.740 -0.087 0.000 2.043 10 C HN 0.870 nan 8.230 nan 0.000 0.472 11 L N 1.575 122.658 121.223 -0.234 0.000 2.046 11 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 11 L C 2.768 179.571 176.870 -0.111 0.000 1.077 11 L CA 2.137 56.861 54.840 -0.193 0.000 0.747 11 L CB -1.205 40.688 42.059 -0.277 0.000 0.896 11 L HN 0.328 nan 8.230 nan 0.000 0.432 12 A N -0.705 122.051 122.820 -0.106 0.000 1.940 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 12 A C 2.013 179.578 177.584 -0.031 0.000 1.176 12 A CA 1.847 53.856 52.037 -0.046 0.000 0.631 12 A CB -0.585 18.397 19.000 -0.030 0.000 0.814 12 A HN 0.554 nan 8.150 nan 0.000 0.446 13 N N -0.630 118.044 118.700 -0.043 0.000 2.398 13 N HA 0.228 4.967 4.740 -0.000 0.000 0.188 13 N C 0.617 176.110 175.510 -0.028 0.000 1.122 13 N CA 0.767 53.800 53.050 -0.029 0.000 0.866 13 N CB 0.133 38.602 38.487 -0.030 0.000 0.970 13 N HN 0.575 nan 8.380 nan 0.000 0.462 14 A N 0.617 123.416 122.820 -0.035 0.000 2.791 14 A HA -0.182 4.138 4.320 -0.000 0.000 0.292 14 A C 1.020 178.588 177.584 -0.027 0.000 1.487 14 A CA 0.493 52.514 52.037 -0.028 0.000 0.760 14 A CB -2.217 16.775 19.000 -0.013 0.000 1.031 14 A HN 0.361 nan 8.150 nan 0.000 0.503 15 L N -1.879 119.321 121.223 -0.038 0.000 2.477 15 L HA 0.293 4.633 4.340 -0.000 0.000 0.220 15 L C 0.710 177.569 176.870 -0.019 0.000 1.106 15 L CA 0.495 55.317 54.840 -0.029 0.000 0.851 15 L CB 0.046 42.083 42.059 -0.037 0.000 0.994 15 L HN 0.556 nan 8.230 nan 0.000 0.462 16 L N -0.182 121.027 121.223 -0.024 0.000 2.381 16 L HA 0.385 4.725 4.340 -0.000 0.000 0.268 16 L C -0.519 176.350 176.870 -0.001 0.000 0.997 16 L CA -0.737 54.101 54.840 -0.004 0.000 0.818 16 L CB 1.735 43.787 42.059 -0.012 0.000 1.310 16 L HN -0.001 nan 8.230 nan 0.000 0.416 17 N N 3.358 122.070 118.700 0.020 0.000 2.513 17 N HA 0.423 5.163 4.740 -0.000 0.000 0.268 17 N C -0.869 174.664 175.510 0.040 0.000 1.180 17 N CA -0.059 53.007 53.050 0.027 0.000 0.948 17 N CB 1.447 39.955 38.487 0.036 0.000 1.083 17 N HN 0.375 nan 8.380 nan 0.000 0.455 18 L N 1.440 122.684 121.223 0.035 0.000 2.342 18 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 18 L C 0.392 177.273 176.870 0.017 0.000 1.008 18 L CA -0.764 54.104 54.840 0.048 0.000 0.818 18 L CB 1.962 44.056 42.059 0.058 0.000 1.296 18 L HN 0.361 nan 8.230 nan 0.000 0.427 19 R N 1.601 122.103 120.500 0.004 0.000 2.512 19 R HA 0.384 4.723 4.340 -0.000 0.000 0.291 19 R C -0.980 175.259 176.300 -0.103 0.000 1.097 19 R CA -0.286 55.802 56.100 -0.019 0.000 0.940 19 R CB 1.851 32.182 30.300 0.053 0.000 1.198 19 R HN 0.839 nan 8.270 nan 0.000 0.429 20 S N 1.809 117.357 115.700 -0.255 0.000 2.632 20 S HA 0.165 4.635 4.470 -0.000 0.000 0.271 20 S C 1.252 175.600 174.600 -0.420 0.000 1.260 20 S CA -0.213 57.688 58.200 -0.498 0.000 1.010 20 S CB 1.800 64.650 63.200 -0.583 0.000 0.965 20 S HN 0.708 nan 8.310 nan 0.000 0.534 21 S N 1.327 116.531 115.700 -0.827 0.000 2.348 21 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 21 S C 1.033 175.463 174.600 -0.284 0.000 1.033 21 S CA 0.957 58.640 58.200 -0.860 0.000 1.010 21 S CB -1.235 61.206 63.200 -1.264 0.000 0.891 21 S HN 1.321 nan 8.310 nan 0.000 0.442 22 T N -1.404 113.098 114.554 -0.086 0.000 2.868 22 T HA 0.671 5.021 4.350 -0.000 0.000 0.306 22 T C -2.311 172.523 174.700 0.223 0.000 1.224 22 T CA -1.013 61.103 62.100 0.028 0.000 1.012 22 T CB 2.192 71.044 68.868 -0.026 0.000 1.221 22 T HN 0.028 nan 8.240 nan 0.000 0.499 23 D N 0.201 120.691 120.400 0.151 0.000 2.646 23 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 23 D C 0.231 176.561 176.300 0.050 0.000 1.099 23 D CA -0.605 53.508 54.000 0.188 0.000 0.849 23 D CB 1.883 42.808 40.800 0.209 0.000 1.448 23 D HN 0.621 nan 8.370 nan 0.000 0.489 24 Y N 2.702 122.909 120.300 -0.154 0.000 2.114 24 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 24 Y C 0.505 176.292 175.900 -0.187 0.000 1.165 24 Y CA 1.972 59.902 58.100 -0.283 0.000 1.148 24 Y CB 0.255 38.304 38.460 -0.685 0.000 0.972 24 Y HN 0.628 nan 8.280 nan 0.000 0.504 25 N N -3.871 114.875 118.700 0.076 0.000 3.387 25 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 25 N C 0.148 175.779 175.510 0.201 0.000 1.519 25 N CA -0.175 52.936 53.050 0.102 0.000 0.875 25 N CB 0.155 38.703 38.487 0.101 0.000 1.657 25 N HN -0.051 nan 8.380 nan 0.000 0.527 26 A N -0.847 122.062 122.820 0.149 0.000 2.019 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 26 A C 1.034 178.695 177.584 0.128 0.000 1.164 26 A CA 1.665 53.774 52.037 0.121 0.000 0.644 26 A CB -0.849 18.195 19.000 0.074 0.000 0.805 26 A HN 0.656 nan 8.150 nan 0.000 0.449 27 D N -1.048 119.462 120.400 0.183 0.000 2.378 27 D HA -0.031 4.609 4.640 -0.000 0.000 0.227 27 D C 0.109 176.393 176.300 -0.026 0.000 1.012 27 D CA 0.809 54.857 54.000 0.079 0.000 0.905 27 D CB -0.110 40.762 40.800 0.121 0.000 0.895 27 D HN 0.655 nan 8.370 nan 0.000 0.532 28 H N -1.546 117.586 119.070 0.104 0.000 2.567 28 H HA 0.393 4.949 4.556 -0.000 0.000 0.267 28 H C 1.026 176.425 175.328 0.117 0.000 1.148 28 H CA -0.286 55.803 56.048 0.069 0.000 1.031 28 H CB 0.555 30.340 29.762 0.038 0.000 1.691 28 H HN -0.085 nan 8.280 nan 0.000 0.588 29 G N 0.122 109.048 108.800 0.209 0.000 2.588 29 G HA2 0.229 4.189 3.960 -0.000 0.000 0.281 29 G HA3 0.229 4.189 3.960 -0.000 0.000 0.281 29 G C 1.386 176.429 174.900 0.237 0.000 1.236 29 G CA -0.027 45.230 45.100 0.262 0.000 0.969 29 G HN 0.281 nan 8.290 nan 0.000 0.504 30 V N -0.982 119.021 119.914 0.149 0.000 2.688 30 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 30 V C 2.436 178.541 176.094 0.018 0.000 1.084 30 V CA 2.355 64.676 62.300 0.036 0.000 1.103 30 V CB -0.910 30.858 31.823 -0.092 0.000 0.688 30 V HN 0.849 nan 8.190 nan 0.000 0.480 31 K N 0.875 121.263 120.400 -0.021 0.000 2.360 31 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 31 K C 1.132 177.583 176.600 -0.248 0.000 1.046 31 K CA 1.873 58.110 56.287 -0.082 0.000 0.945 31 K CB -0.539 31.925 32.500 -0.060 0.000 0.750 31 K HN 0.498 nan 8.250 nan 0.000 0.464 32 N N 0.923 119.431 118.700 -0.319 0.000 2.276 32 N HA -0.002 4.738 4.740 -0.000 0.000 0.212 32 N C 0.408 175.608 175.510 -0.517 0.000 1.127 32 N CA 0.516 53.078 53.050 -0.813 0.000 0.834 32 N CB 1.091 39.200 38.487 -0.632 0.000 1.014 32 N HN 0.431 nan 8.380 nan 0.000 0.491 33 S N -1.029 114.592 115.700 -0.132 0.000 2.540 33 S HA 0.211 4.681 4.470 -0.000 0.000 0.218 33 S C 0.711 175.464 174.600 0.255 0.000 0.977 33 S CA -0.509 57.783 58.200 0.152 0.000 0.918 33 S CB 0.235 63.621 63.200 0.310 0.000 0.806 33 S HN 0.246 nan 8.310 nan 0.000 0.496 34 I N 2.443 123.091 120.570 0.129 0.000 2.752 34 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 34 I C 0.171 176.413 176.117 0.208 0.000 1.188 34 I CA -0.721 60.660 61.300 0.136 0.000 1.427 34 I CB 0.555 38.605 38.000 0.085 0.000 1.365 34 I HN 0.222 nan 8.210 nan 0.000 0.585 35 L N 8.991 130.309 121.223 0.160 0.000 2.653 35 L HA -0.137 4.203 4.340 -0.000 0.000 0.288 35 L C 0.946 177.915 176.870 0.165 0.000 1.243 35 L CA 0.902 55.843 54.840 0.169 0.000 0.906 35 L CB -0.367 41.771 42.059 0.133 0.000 1.154 35 L HN 0.871 nan 8.230 nan 0.000 0.498 36 N N 2.152 120.949 118.700 0.162 0.000 2.828 36 N HA -0.326 4.414 4.740 -0.000 0.000 0.248 36 N C -0.018 175.569 175.510 0.127 0.000 1.044 36 N CA 1.132 54.255 53.050 0.121 0.000 0.851 36 N CB -1.659 36.877 38.487 0.080 0.000 1.136 36 N HN 0.523 nan 8.380 nan 0.000 0.572 37 F N 1.927 121.913 119.950 0.060 0.000 2.623 37 F HA 0.188 4.715 4.527 -0.000 0.000 0.383 37 F C 0.726 176.547 175.800 0.035 0.000 1.077 37 F CA 0.541 58.569 58.000 0.046 0.000 1.268 37 F CB 0.516 39.551 39.000 0.058 0.000 1.053 37 F HN -0.003 nan 8.300 nan 0.000 0.571 38 S N 4.661 119.828 115.700 -0.888 0.000 2.546 38 S HA 0.558 5.028 4.470 -0.000 0.000 0.272 38 S C -0.951 173.171 174.600 -0.797 0.000 1.140 38 S CA -0.751 57.083 58.200 -0.610 0.000 0.920 38 S CB 0.809 63.846 63.200 -0.271 0.000 1.083 38 S HN 0.911 nan 8.310 nan 0.000 0.476 39 N N 1.688 120.081 118.700 -0.512 0.000 3.369 39 N HA 0.475 5.215 4.740 -0.000 0.000 0.362 39 N C -0.556 174.855 175.510 -0.166 0.000 1.523 39 N CA -0.670 52.177 53.050 -0.338 0.000 0.684 39 N CB 0.149 38.480 38.487 -0.260 0.000 1.796 39 N HN 0.399 nan 8.380 nan 0.000 0.641 40 S N -0.495 115.140 115.700 -0.108 0.000 2.537 40 S HA 0.057 4.526 4.470 -0.000 0.000 0.286 40 S C 0.287 174.863 174.600 -0.039 0.000 1.299 40 S CA -0.381 57.781 58.200 -0.062 0.000 1.067 40 S CB -0.164 63.011 63.200 -0.042 0.000 0.864 40 S HN 0.397 nan 8.310 nan 0.000 0.494 41 K N 3.139 123.523 120.400 -0.026 0.000 2.627 41 K HA 0.102 4.422 4.320 -0.000 0.000 0.212 41 K C -0.152 176.456 176.600 0.012 0.000 1.041 41 K CA -0.111 56.174 56.287 -0.003 0.000 1.205 41 K CB -0.632 31.865 32.500 -0.005 0.000 0.936 41 K HN 0.576 nan 8.250 nan 0.000 0.489 42 D N 0.799 121.207 120.400 0.013 0.000 2.339 42 D HA 0.115 4.754 4.640 -0.000 0.000 0.256 42 D C 0.743 177.071 176.300 0.047 0.000 1.214 42 D CA -0.101 53.913 54.000 0.024 0.000 0.877 42 D CB 1.238 42.048 40.800 0.018 0.000 1.111 42 D HN 0.162 nan 8.370 nan 0.000 0.478 43 A N 2.937 125.785 122.820 0.047 0.000 2.169 43 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 43 A C 1.853 179.474 177.584 0.061 0.000 1.153 43 A CA 0.954 53.027 52.037 0.060 0.000 0.756 43 A CB -0.189 18.838 19.000 0.046 0.000 0.813 43 A HN 0.550 nan 8.150 nan 0.000 0.471 44 S N -1.252 114.478 115.700 0.051 0.000 2.548 44 S HA 0.212 4.682 4.470 -0.000 0.000 0.215 44 S C 0.689 175.325 174.600 0.061 0.000 0.976 44 S CA -0.137 58.090 58.200 0.046 0.000 0.908 44 S CB -0.040 63.180 63.200 0.032 0.000 0.781 44 S HN 0.487 nan 8.310 nan 0.000 0.519 45 R N -0.053 120.495 120.500 0.081 0.000 2.510 45 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 45 R C -2.050 174.341 176.300 0.152 0.000 1.084 45 R CA -0.784 55.375 56.100 0.098 0.000 0.934 45 R CB 0.911 31.245 30.300 0.057 0.000 1.201 45 R HN 0.240 nan 8.270 nan 0.000 0.431 46 F N 5.323 125.275 119.950 0.003 0.000 2.424 46 F HA 0.208 4.735 4.527 0.000 0.000 0.356 46 F C 0.404 176.205 175.800 0.000 0.000 1.110 46 F CA -0.720 57.278 58.000 -0.004 0.000 1.161 46 F CB 1.050 40.047 39.000 -0.005 0.000 1.115 46 F HN 0.620 nan 8.300 nan 0.000 0.507 47 D N 3.025 123.139 120.400 -0.476 0.000 2.440 47 D HA 0.389 5.029 4.640 -0.000 0.000 0.216 47 D C 0.544 176.484 176.300 -0.600 0.000 1.150 47 D CA 0.308 54.069 54.000 -0.398 0.000 0.832 47 D CB 0.050 40.746 40.800 -0.173 0.000 0.992 47 D HN 0.816 nan 8.370 nan 0.000 0.502 48 G N 0.351 108.316 108.800 -1.392 0.000 2.576 48 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 48 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 48 G C -0.289 174.171 174.900 -0.734 0.000 1.242 48 G CA -0.494 43.962 45.100 -1.074 0.000 0.819 48 G HN 0.631 nan 8.290 nan 0.000 0.655 49 S N -0.379 115.051 115.700 -0.450 0.000 2.572 49 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 49 S C 0.423 175.065 174.600 0.070 0.000 1.341 49 S CA 0.126 58.255 58.200 -0.119 0.000 1.043 49 S CB 1.488 64.561 63.200 -0.211 0.000 0.887 49 S HN 0.666 nan 8.310 nan 0.000 0.516 50 E N 1.877 122.199 120.200 0.203 0.000 2.346 50 E HA 0.307 4.657 4.350 -0.000 0.000 0.317 50 E C -0.339 176.427 176.600 0.277 0.000 1.404 50 E CA -0.300 56.345 56.400 0.408 0.000 1.534 50 E CB -0.322 29.552 29.700 0.290 0.000 1.309 50 E HN 0.768 nan 8.360 nan 0.000 0.499 51 S N -0.423 115.361 115.700 0.141 0.000 2.683 51 S HA 0.120 4.590 4.470 -0.000 0.000 0.278 51 S C -1.423 173.232 174.600 0.092 0.000 1.059 51 S CA -1.300 56.971 58.200 0.119 0.000 0.847 51 S CB 0.021 63.286 63.200 0.109 0.000 1.078 51 S HN 0.383 nan 8.310 nan 0.000 0.456 52 W N 2.593 123.876 121.300 -0.028 0.000 2.216 52 W HA 0.680 5.340 4.660 0.000 0.000 0.326 52 W C -0.656 175.877 176.519 0.024 0.000 1.319 52 W CA 0.305 57.638 57.345 -0.021 0.000 1.213 52 W CB 0.771 30.186 29.460 -0.075 0.000 1.171 52 W HN 0.733 nan 8.180 nan 0.000 0.557 53 S N 3.835 119.112 115.700 -0.705 0.000 2.538 53 S HA 0.403 4.873 4.470 -0.000 0.000 0.288 53 S C -0.249 173.734 174.600 -1.028 0.000 1.108 53 S CA -0.832 56.870 58.200 -0.830 0.000 0.971 53 S CB 1.430 64.401 63.200 -0.380 0.000 1.041 53 S HN 0.568 nan 8.310 nan 0.000 0.483 54 S N 1.489 116.567 115.700 -1.036 0.000 2.608 54 S HA 0.369 4.839 4.470 -0.000 0.000 0.261 54 S C 1.160 175.724 174.600 -0.060 0.000 1.314 54 S CA -0.129 57.762 58.200 -0.514 0.000 0.992 54 S CB 1.217 64.144 63.200 -0.455 0.000 0.935 54 S HN 0.566 nan 8.310 nan 0.000 0.564 55 S N -0.082 115.598 115.700 -0.034 0.000 2.398 55 S HA 0.175 4.645 4.470 -0.000 0.000 0.220 55 S C 0.484 175.042 174.600 -0.070 0.000 1.046 55 S CA 0.063 58.247 58.200 -0.027 0.000 0.953 55 S CB -0.376 62.761 63.200 -0.105 0.000 0.856 55 S HN 0.592 nan 8.310 nan 0.000 0.506 56 V N 3.418 123.267 119.914 -0.108 0.000 2.530 56 V HA 0.311 4.431 4.120 -0.000 0.000 0.282 56 V C -0.329 175.637 176.094 -0.214 0.000 1.048 56 V CA -0.087 62.139 62.300 -0.125 0.000 0.997 56 V CB 1.078 32.848 31.823 -0.088 0.000 0.987 56 V HN 0.371 nan 8.190 nan 0.000 0.477 57 L N 6.640 127.725 121.223 -0.230 0.000 2.272 57 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 57 L C -0.357 176.452 176.870 -0.101 0.000 1.045 57 L CA -0.205 54.439 54.840 -0.328 0.000 0.842 57 L CB 0.649 42.470 42.059 -0.397 0.000 1.224 57 L HN 0.887 nan 8.230 nan 0.000 0.430 58 D N 0.941 121.309 120.400 -0.053 0.000 2.851 58 D HA 0.145 4.785 4.640 -0.000 0.000 0.339 58 D C -0.225 176.147 176.300 0.120 0.000 1.347 58 D CA -0.782 53.257 54.000 0.066 0.000 0.888 58 D CB 0.934 41.754 40.800 0.033 0.000 1.431 58 D HN 0.026 nan 8.370 nan 0.000 0.509 59 K N -0.833 119.642 120.400 0.125 0.000 2.437 59 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 59 K C 0.291 176.991 176.600 0.167 0.000 1.024 59 K CA -0.090 56.288 56.287 0.152 0.000 1.148 59 K CB -0.012 32.560 32.500 0.121 0.000 0.860 59 K HN 0.220 nan 8.250 nan 0.000 0.515 60 N N 0.715 119.501 118.700 0.145 0.000 2.187 60 N HA 0.018 4.758 4.740 -0.000 0.000 0.212 60 N C -0.214 175.413 175.510 0.195 0.000 1.152 60 N CA 0.194 53.357 53.050 0.187 0.000 0.872 60 N CB 0.659 39.219 38.487 0.121 0.000 1.025 60 N HN 0.144 nan 8.380 nan 0.000 0.514 61 Q N 0.642 120.513 119.800 0.119 0.000 2.256 61 Q HA 0.485 4.825 4.340 -0.000 0.000 0.232 61 Q C -0.139 175.873 176.000 0.020 0.000 0.965 61 Q CA -0.313 55.482 55.803 -0.014 0.000 0.908 61 Q CB 1.175 29.955 28.738 0.070 0.000 1.209 61 Q HN 0.197 nan 8.270 nan 0.000 0.489 62 F N -2.161 117.697 119.950 -0.154 0.000 2.807 62 F HA 0.620 5.147 4.527 0.000 0.000 0.316 62 F C -1.529 173.842 175.800 -0.716 0.000 1.162 62 F CA -1.248 56.443 58.000 -0.515 0.000 0.910 62 F CB 0.798 39.264 39.000 -0.889 0.000 1.314 62 F HN 0.306 nan 8.300 nan 0.000 0.454 63 I N 2.446 122.718 120.570 -0.496 0.000 2.465 63 I HA 0.569 4.739 4.170 -0.000 0.000 0.291 63 I C -0.937 175.142 176.117 -0.063 0.000 1.014 63 I CA -1.339 59.693 61.300 -0.447 0.000 1.093 63 I CB 2.031 39.574 38.000 -0.762 0.000 1.267 63 I HN 0.488 nan 8.210 nan 0.000 0.431 64 V N 4.942 124.913 119.914 0.095 0.000 2.481 64 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 64 V C 0.360 176.565 176.094 0.185 0.000 1.042 64 V CA -0.464 61.921 62.300 0.141 0.000 0.928 64 V CB 1.397 33.291 31.823 0.118 0.000 0.986 64 V HN 0.832 nan 8.190 nan 0.000 0.462 65 A N 3.494 126.443 122.820 0.216 0.000 2.318 65 A HA 0.944 5.264 4.320 -0.000 0.000 0.317 65 A C 0.110 177.772 177.584 0.130 0.000 1.159 65 A CA -0.013 52.108 52.037 0.139 0.000 0.799 65 A CB 1.444 20.465 19.000 0.035 0.000 1.194 65 A HN 1.178 nan 8.150 nan 0.000 0.479 66 G N 0.159 109.025 108.800 0.109 0.000 2.690 66 G HA2 0.806 4.766 3.960 -0.000 0.000 0.291 66 G HA3 0.806 4.766 3.960 -0.000 0.000 0.291 66 G C -0.705 174.239 174.900 0.073 0.000 1.403 66 G CA 0.107 45.272 45.100 0.109 0.000 0.864 66 G HN 1.932 nan 8.290 nan 0.000 0.480 67 S N -1.109 114.625 115.700 0.057 0.000 2.615 67 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 67 S C -0.361 174.247 174.600 0.013 0.000 1.146 67 S CA -0.450 57.768 58.200 0.029 0.000 0.818 67 S CB 1.534 64.743 63.200 0.015 0.000 1.111 67 S HN 0.340 nan 8.310 nan 0.000 0.465 68 D N 1.819 122.221 120.400 0.004 0.000 2.218 68 D HA 0.011 4.651 4.640 -0.000 0.000 0.204 68 D C 1.192 177.481 176.300 -0.019 0.000 0.976 68 D CA 1.595 55.592 54.000 -0.004 0.000 0.853 68 D CB -0.353 40.446 40.800 -0.001 0.000 0.939 68 D HN 0.730 nan 8.370 nan 0.000 0.481 69 S N 0.183 115.866 115.700 -0.029 0.000 2.580 69 S HA 0.250 4.720 4.470 -0.000 0.000 0.274 69 S C 0.186 174.736 174.600 -0.084 0.000 1.329 69 S CA -0.912 57.260 58.200 -0.046 0.000 1.036 69 S CB 1.987 65.159 63.200 -0.047 0.000 0.919 69 S HN -0.132 nan 8.310 nan 0.000 0.515 70 V N 3.703 123.561 119.914 -0.093 0.000 2.415 70 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 70 V C 0.439 176.378 176.094 -0.259 0.000 1.042 70 V CA -0.047 62.154 62.300 -0.165 0.000 1.000 70 V CB -0.329 31.411 31.823 -0.139 0.000 1.015 70 V HN 0.829 nan 8.190 nan 0.000 0.478 71 K N 3.962 124.128 120.400 -0.391 0.000 2.123 71 K HA 0.518 4.838 4.320 -0.000 0.000 0.259 71 K C -0.406 175.776 176.600 -0.696 0.000 0.960 71 K CA -0.694 55.252 56.287 -0.569 0.000 0.872 71 K CB 1.173 33.114 32.500 -0.932 0.000 1.079 71 K HN 0.656 nan 8.250 nan 0.000 0.440 72 H N 2.901 121.734 119.070 -0.395 0.000 2.690 72 H HA 0.165 4.721 4.556 -0.000 0.000 0.280 72 H C -0.757 174.449 175.328 -0.203 0.000 1.138 72 H CA -0.536 55.377 56.048 -0.226 0.000 1.241 72 H CB 0.042 29.740 29.762 -0.106 0.000 1.394 72 H HN 0.319 nan 8.280 nan 0.000 0.489 73 F N 2.316 122.291 119.950 0.043 0.000 2.467 73 F HA -0.038 4.489 4.527 -0.000 0.000 0.362 73 F C 1.616 177.605 175.800 0.316 0.000 1.090 73 F CA -0.313 57.768 58.000 0.134 0.000 1.202 73 F CB 0.979 40.008 39.000 0.048 0.000 1.113 73 F HN 0.346 nan 8.300 nan 0.000 0.541 74 V N 0.314 120.515 119.914 0.479 0.000 3.621 74 V HA 0.718 4.838 4.120 -0.000 0.000 0.263 74 V C 0.537 176.708 176.094 0.129 0.000 1.272 74 V CA 0.547 63.044 62.300 0.328 0.000 1.080 74 V CB -0.340 31.583 31.823 0.167 0.000 0.816 74 V HN 0.747 nan 8.190 nan 0.000 0.451 75 A N -0.229 122.673 122.820 0.136 0.000 2.601 75 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 75 A C -1.586 176.027 177.584 0.048 0.000 1.075 75 A CA -0.376 51.517 52.037 -0.241 0.000 0.671 75 A CB 1.853 20.772 19.000 -0.135 0.000 1.277 75 A HN 0.454 nan 8.150 nan 0.000 0.417 76 I N 0.578 121.083 120.570 -0.108 0.000 2.545 76 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 76 I C -0.807 175.428 176.117 0.196 0.000 1.040 76 I CA -0.304 61.093 61.300 0.161 0.000 1.068 76 I CB 2.156 40.317 38.000 0.269 0.000 1.251 76 I HN 0.565 nan 8.210 nan 0.000 0.424 77 S N 4.182 120.046 115.700 0.274 0.000 2.482 77 S HA 0.662 5.132 4.470 -0.000 0.000 0.303 77 S C -0.477 174.279 174.600 0.260 0.000 1.091 77 S CA -0.578 57.775 58.200 0.255 0.000 1.057 77 S CB 1.803 65.181 63.200 0.297 0.000 1.031 77 S HN 0.732 nan 8.310 nan 0.000 0.485 78 T N 0.509 115.208 114.554 0.242 0.000 2.916 78 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 78 T C -0.981 173.837 174.700 0.197 0.000 1.055 78 T CA -0.761 61.479 62.100 0.234 0.000 1.009 78 T CB 1.869 70.856 68.868 0.198 0.000 1.118 78 T HN 0.558 nan 8.240 nan 0.000 0.497 79 Q N -0.138 119.777 119.800 0.192 0.000 2.418 79 Q HA 0.585 4.925 4.340 -0.000 0.000 0.282 79 Q C 0.076 176.187 176.000 0.185 0.000 1.044 79 Q CA -0.924 54.974 55.803 0.158 0.000 0.813 79 Q CB 2.008 30.840 28.738 0.158 0.000 1.428 79 Q HN 1.090 nan 8.270 nan 0.000 0.402 80 G N 1.008 109.915 108.800 0.179 0.000 2.489 80 G HA2 0.201 4.161 3.960 -0.000 0.000 0.271 80 G HA3 0.201 4.161 3.960 -0.000 0.000 0.271 80 G C -0.737 174.310 174.900 0.244 0.000 1.427 80 G CA -0.380 44.890 45.100 0.285 0.000 1.057 80 G HN 0.615 nan 8.290 nan 0.000 0.532 81 R N -0.507 120.159 120.500 0.277 0.000 2.340 81 R HA 0.359 4.699 4.340 -0.000 0.000 0.300 81 R C 1.439 177.866 176.300 0.211 0.000 1.069 81 R CA 0.278 56.511 56.100 0.223 0.000 0.984 81 R CB 0.775 31.192 30.300 0.195 0.000 1.003 81 R HN 0.476 nan 8.270 nan 0.000 0.459 82 G N 2.557 111.467 108.800 0.184 0.000 2.448 82 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 82 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 82 G C 0.563 175.544 174.900 0.135 0.000 1.135 82 G CA 0.686 45.873 45.100 0.144 0.000 0.784 82 G HN 0.856 nan 8.290 nan 0.000 0.543 83 D N -1.899 118.598 120.400 0.162 0.000 2.431 83 D HA 0.158 4.798 4.640 -0.000 0.000 0.213 83 D C -0.023 176.417 176.300 0.232 0.000 1.130 83 D CA -0.346 53.753 54.000 0.164 0.000 0.834 83 D CB 0.218 41.113 40.800 0.160 0.000 0.985 83 D HN 0.302 nan 8.370 nan 0.000 0.504 84 H N -0.473 118.653 119.070 0.094 0.000 3.037 84 H HA 0.231 4.787 4.556 -0.000 0.000 0.336 84 H C -1.388 174.010 175.328 0.116 0.000 1.323 84 H CA -0.556 55.532 56.048 0.067 0.000 1.159 84 H CB 1.515 31.280 29.762 0.005 0.000 1.882 84 H HN -0.306 nan 8.280 nan 0.000 0.535 85 D N 3.021 123.304 120.400 -0.195 0.000 2.545 85 D HA 0.130 4.770 4.640 -0.000 0.000 0.227 85 D C -0.610 175.569 176.300 -0.203 0.000 1.150 85 D CA 0.436 54.421 54.000 -0.025 0.000 1.046 85 D CB 0.036 40.758 40.800 -0.130 0.000 1.098 85 D HN 0.322 nan 8.370 nan 0.000 0.502 86 Q N 1.157 120.950 119.800 -0.010 0.000 2.315 86 Q HA 0.611 4.951 4.340 -0.000 0.000 0.273 86 Q C -1.148 174.943 176.000 0.152 0.000 1.053 86 Q CA -1.117 54.616 55.803 -0.117 0.000 0.817 86 Q CB 2.327 31.080 28.738 0.024 0.000 1.326 86 Q HN 0.399 nan 8.270 nan 0.000 0.423 87 W N -0.573 120.792 121.300 0.108 0.000 3.275 87 W HA 0.614 5.274 4.660 0.000 0.000 0.306 87 W C -1.933 174.672 176.519 0.144 0.000 1.259 87 W CA -0.987 56.423 57.345 0.109 0.000 1.194 87 W CB 0.060 29.580 29.460 0.099 0.000 1.375 87 W HN 0.246 nan 8.180 nan 0.000 0.564 88 V N 2.661 122.809 119.914 0.390 0.000 2.488 88 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 88 V C 1.089 177.429 176.094 0.409 0.000 1.046 88 V CA 0.674 63.182 62.300 0.347 0.000 0.986 88 V CB 1.122 33.116 31.823 0.285 0.000 0.989 88 V HN 0.828 nan 8.190 nan 0.000 0.475 89 T N -0.161 114.600 114.554 0.345 0.000 3.037 89 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 89 T C 0.581 175.407 174.700 0.210 0.000 1.073 89 T CA 0.483 62.761 62.100 0.295 0.000 1.091 89 T CB 0.202 69.209 68.868 0.231 0.000 0.935 89 T HN 0.803 nan 8.240 nan 0.000 0.488 90 S N 0.248 116.078 115.700 0.218 0.000 2.565 90 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 90 S C -1.578 173.176 174.600 0.257 0.000 1.153 90 S CA -1.145 57.139 58.200 0.141 0.000 0.835 90 S CB 1.644 64.883 63.200 0.066 0.000 1.122 90 S HN 0.736 nan 8.310 nan 0.000 0.462 91 Y N -1.042 119.352 120.300 0.158 0.000 2.656 91 Y HA 0.823 5.373 4.550 -0.000 0.000 0.334 91 Y C -1.314 174.698 175.900 0.187 0.000 1.179 91 Y CA -1.193 57.012 58.100 0.174 0.000 1.050 91 Y CB 0.672 39.234 38.460 0.170 0.000 1.308 91 Y HN 0.789 nan 8.280 nan 0.000 0.456 92 K N 1.627 122.280 120.400 0.423 0.000 2.238 92 K HA 0.776 5.096 4.320 -0.000 0.000 0.239 92 K C -1.486 175.402 176.600 0.480 0.000 0.987 92 K CA -0.834 55.661 56.287 0.347 0.000 0.857 92 K CB 2.195 34.820 32.500 0.208 0.000 1.154 92 K HN 0.660 nan 8.250 nan 0.000 0.439 93 L N 1.635 123.111 121.223 0.421 0.000 2.354 93 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 93 L C -0.471 176.607 176.870 0.347 0.000 1.005 93 L CA -0.892 54.185 54.840 0.395 0.000 0.819 93 L CB 1.916 44.157 42.059 0.303 0.000 1.311 93 L HN 0.484 nan 8.230 nan 0.000 0.423 94 R N 1.711 122.428 120.500 0.361 0.000 2.771 94 R HA 0.695 5.034 4.340 -0.000 0.000 0.274 94 R C -1.747 174.858 176.300 0.509 0.000 0.987 94 R CA -0.915 55.389 56.100 0.340 0.000 0.908 94 R CB 2.548 33.006 30.300 0.264 0.000 1.213 94 R HN 0.571 nan 8.270 nan 0.000 0.468 95 Y N -2.542 117.930 120.300 0.286 0.000 2.670 95 Y HA 0.745 5.294 4.550 -0.000 0.000 0.334 95 Y C -1.085 174.532 175.900 -0.472 0.000 1.185 95 Y CA -1.061 56.995 58.100 -0.073 0.000 1.053 95 Y CB 2.126 40.535 38.460 -0.084 0.000 1.298 95 Y HN 0.505 nan 8.280 nan 0.000 0.459 96 T N 1.634 115.810 114.554 -0.631 0.000 2.993 96 T HA 0.374 4.724 4.350 -0.000 0.000 0.312 96 T C -0.695 173.822 174.700 -0.304 0.000 1.115 96 T CA -0.505 61.152 62.100 -0.738 0.000 1.027 96 T CB 1.480 69.433 68.868 -1.525 0.000 1.116 96 T HN 0.865 nan 8.240 nan 0.000 0.464 97 L N 3.950 125.071 121.223 -0.169 0.000 2.221 97 L HA 0.337 4.677 4.340 -0.000 0.000 0.202 97 L C 1.780 178.579 176.870 -0.120 0.000 1.074 97 L CA 1.876 56.657 54.840 -0.099 0.000 0.795 97 L CB -0.108 41.928 42.059 -0.039 0.000 0.960 97 L HN 0.828 nan 8.230 nan 0.000 0.458 98 D N -2.260 118.058 120.400 -0.135 0.000 2.350 98 D HA -0.023 4.617 4.640 -0.000 0.000 0.213 98 D C 0.497 176.741 176.300 -0.094 0.000 1.031 98 D CA 0.354 54.298 54.000 -0.094 0.000 0.861 98 D CB -0.640 40.122 40.800 -0.063 0.000 0.926 98 D HN 0.481 nan 8.370 nan 0.000 0.520 99 N N -1.510 117.088 118.700 -0.170 0.000 2.741 99 N HA -0.176 4.563 4.740 -0.000 0.000 0.251 99 N C 0.212 175.728 175.510 0.011 0.000 1.112 99 N CA 0.714 53.704 53.050 -0.100 0.000 0.750 99 N CB -1.129 37.349 38.487 -0.015 0.000 1.119 99 N HN 0.207 nan 8.380 nan 0.000 0.561 100 V N -1.392 118.506 119.914 -0.026 0.000 3.102 100 V HA 0.135 4.255 4.120 -0.000 0.000 0.225 100 V C 0.452 176.600 176.094 0.090 0.000 1.301 100 V CA 0.436 62.770 62.300 0.057 0.000 1.308 100 V CB 0.244 32.082 31.823 0.025 0.000 1.129 100 V HN 0.245 nan 8.190 nan 0.000 0.502 101 N N 0.417 119.108 118.700 -0.015 0.000 2.437 101 N HA 0.260 5.000 4.740 -0.000 0.000 0.259 101 N C -1.553 173.887 175.510 -0.116 0.000 0.983 101 N CA -0.150 52.901 53.050 0.001 0.000 0.937 101 N CB 1.306 39.778 38.487 -0.025 0.000 1.122 101 N HN 0.296 nan 8.380 nan 0.000 0.499 102 W N 1.391 122.633 121.300 -0.097 0.000 2.438 102 W HA 0.461 5.121 4.660 0.000 0.000 0.324 102 W C 0.151 176.542 176.519 -0.214 0.000 1.119 102 W CA -0.492 56.763 57.345 -0.150 0.000 1.221 102 W CB 1.074 30.458 29.460 -0.127 0.000 1.253 102 W HN 0.018 nan 8.180 nan 0.000 0.555 103 V N 3.740 123.544 119.914 -0.183 0.000 2.680 103 V HA 0.294 4.414 4.120 -0.000 0.000 0.309 103 V C -0.207 175.714 176.094 -0.289 0.000 1.052 103 V CA -1.233 60.862 62.300 -0.342 0.000 0.908 103 V CB 1.763 33.175 31.823 -0.684 0.000 1.001 103 V HN 0.317 nan 8.190 nan 0.000 0.431 104 E N 2.907 123.030 120.200 -0.128 0.000 2.259 104 E HA 0.150 4.500 4.350 -0.000 0.000 0.281 104 E C -0.695 175.948 176.600 0.071 0.000 1.037 104 E CA -0.413 55.980 56.400 -0.012 0.000 0.854 104 E CB 0.956 30.651 29.700 -0.009 0.000 1.051 104 E HN 0.585 nan 8.360 nan 0.000 0.409 105 Y N 3.672 124.034 120.300 0.104 0.000 2.544 105 Y HA -0.075 4.474 4.550 -0.000 0.000 0.330 105 Y C 0.824 176.806 175.900 0.136 0.000 1.136 105 Y CA 0.010 58.234 58.100 0.207 0.000 1.417 105 Y CB 0.173 38.772 38.460 0.232 0.000 1.229 105 Y HN 0.624 nan 8.280 nan 0.000 0.532 106 N N 4.335 122.697 118.700 -0.563 0.000 2.705 106 N HA -0.340 4.400 4.740 -0.000 0.000 0.255 106 N C -0.437 174.954 175.510 -0.199 0.000 1.008 106 N CA 1.544 54.294 53.050 -0.501 0.000 0.742 106 N CB -1.650 36.355 38.487 -0.803 0.000 0.906 106 N HN 0.917 nan 8.380 nan 0.000 0.541 107 N N -1.145 117.493 118.700 -0.104 0.000 2.725 107 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 107 N C 0.589 176.085 175.510 -0.023 0.000 1.103 107 N CA 1.717 54.738 53.050 -0.050 0.000 0.707 107 N CB -1.297 37.163 38.487 -0.045 0.000 1.043 107 N HN 1.028 nan 8.380 nan 0.000 0.553 108 G N -0.027 108.775 108.800 0.003 0.000 2.160 108 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.244 108 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.244 108 G C -0.213 174.716 174.900 0.050 0.000 1.022 108 G CA 0.309 45.430 45.100 0.036 0.000 0.741 108 G HN 0.732 nan 8.290 nan 0.000 0.508 109 E N -0.081 120.147 120.200 0.047 0.000 2.652 109 E HA 0.155 4.505 4.350 -0.000 0.000 0.255 109 E C 0.642 177.295 176.600 0.088 0.000 0.952 109 E CA -0.129 56.305 56.400 0.058 0.000 0.947 109 E CB 0.122 29.857 29.700 0.059 0.000 0.912 109 E HN 0.426 nan 8.360 nan 0.000 0.489 110 I N 6.929 127.528 120.570 0.047 0.000 2.308 110 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 110 I C 0.225 176.325 176.117 -0.028 0.000 1.078 110 I CA -0.335 60.979 61.300 0.023 0.000 1.292 110 I CB 0.417 38.433 38.000 0.027 0.000 1.423 110 I HN 0.423 nan 8.210 nan 0.000 0.493 111 I N 6.620 127.106 120.570 -0.140 0.000 2.416 111 I HA 0.109 4.278 4.170 -0.000 0.000 0.288 111 I C 0.363 176.326 176.117 -0.257 0.000 1.051 111 I CA -0.240 60.912 61.300 -0.246 0.000 1.375 111 I CB 0.400 38.091 38.000 -0.515 0.000 1.407 111 I HN 0.571 nan 8.210 nan 0.000 0.516 112 N N 4.664 123.300 118.700 -0.107 0.000 2.475 112 N HA 0.355 5.095 4.740 -0.000 0.000 0.267 112 N C 0.076 175.581 175.510 -0.008 0.000 1.169 112 N CA -0.130 52.899 53.050 -0.035 0.000 0.947 112 N CB 1.219 39.709 38.487 0.004 0.000 1.061 112 N HN 0.745 nan 8.380 nan 0.000 0.466 113 A N 3.260 126.124 122.820 0.073 0.000 3.324 113 A HA 0.376 4.696 4.320 -0.000 0.000 0.196 113 A C -0.210 177.468 177.584 0.157 0.000 1.506 113 A CA -0.327 51.820 52.037 0.184 0.000 1.687 113 A CB -0.021 19.214 19.000 0.392 0.000 1.570 113 A HN 0.675 nan 8.150 nan 0.000 0.533 114 N N -0.286 118.533 118.700 0.200 0.000 2.493 114 N HA 0.500 5.240 4.740 -0.000 0.000 0.275 114 N C -0.327 175.178 175.510 -0.009 0.000 1.186 114 N CA -0.185 52.910 53.050 0.076 0.000 0.978 114 N CB 0.938 39.480 38.487 0.092 0.000 1.184 114 N HN 0.443 nan 8.380 nan 0.000 0.487 115 K N -0.014 120.183 120.400 -0.338 0.000 2.533 115 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 115 K C -1.233 174.670 176.600 -1.162 0.000 1.096 115 K CA -0.084 55.940 56.287 -0.439 0.000 1.056 115 K CB 0.266 32.688 32.500 -0.129 0.000 0.890 115 K HN 0.723 nan 8.250 nan 0.000 0.552 116 D N -2.146 117.194 120.400 -1.766 0.000 2.792 116 D HA 0.134 4.774 4.640 -0.000 0.000 0.335 116 D C 0.398 176.065 176.300 -1.055 0.000 1.353 116 D CA -0.831 52.109 54.000 -1.765 0.000 0.839 116 D CB 0.536 40.908 40.800 -0.713 0.000 1.396 116 D HN -0.265 nan 8.370 nan 0.000 0.479 117 R N -0.850 119.392 120.500 -0.431 0.000 2.073 117 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 117 R C 0.758 177.055 176.300 -0.004 0.000 1.120 117 R CA 1.158 57.261 56.100 0.004 0.000 0.967 117 R CB -0.201 30.155 30.300 0.094 0.000 0.862 117 R HN 0.425 nan 8.270 nan 0.000 0.436 118 N N -0.683 117.979 118.700 -0.063 0.000 2.257 118 N HA 0.069 4.809 4.740 -0.000 0.000 0.200 118 N C -0.354 175.145 175.510 -0.018 0.000 1.163 118 N CA 0.108 53.151 53.050 -0.011 0.000 0.891 118 N CB 0.865 39.351 38.487 -0.002 0.000 1.067 118 N HN -0.086 nan 8.380 nan 0.000 0.497 119 S N 1.580 117.241 115.700 -0.064 0.000 2.531 119 S HA 0.272 4.742 4.470 -0.000 0.000 0.279 119 S C 0.613 175.210 174.600 -0.006 0.000 1.305 119 S CA -0.224 57.950 58.200 -0.043 0.000 1.058 119 S CB 0.803 63.958 63.200 -0.075 0.000 0.899 119 S HN 0.101 nan 8.310 nan 0.000 0.493 120 I N 3.165 123.748 120.570 0.022 0.000 2.441 120 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 120 I C -0.387 175.762 176.117 0.054 0.000 1.049 120 I CA -0.378 60.956 61.300 0.057 0.000 1.381 120 I CB 0.906 38.946 38.000 0.068 0.000 1.409 120 I HN 0.238 nan 8.210 nan 0.000 0.523 121 V N 5.369 125.336 119.914 0.088 0.000 2.409 121 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 121 V C -0.080 176.082 176.094 0.114 0.000 1.020 121 V CA -0.393 61.962 62.300 0.091 0.000 0.848 121 V CB 1.754 33.645 31.823 0.113 0.000 0.990 121 V HN 0.737 nan 8.190 nan 0.000 0.430 122 T N 6.211 120.805 114.554 0.066 0.000 2.824 122 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 122 T C -0.596 174.101 174.700 -0.004 0.000 0.993 122 T CA -0.340 61.783 62.100 0.039 0.000 0.967 122 T CB 1.228 70.089 68.868 -0.011 0.000 0.960 122 T HN 0.281 nan 8.240 nan 0.000 0.441 123 I N 3.646 124.188 120.570 -0.048 0.000 2.404 123 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 123 I C 0.004 175.883 176.117 -0.397 0.000 0.992 123 I CA -0.888 60.333 61.300 -0.132 0.000 1.149 123 I CB 1.701 39.674 38.000 -0.045 0.000 1.315 123 I HN 0.544 nan 8.210 nan 0.000 0.446 124 N N 5.515 124.033 118.700 -0.302 0.000 2.430 124 N HA 0.446 5.186 4.740 -0.000 0.000 0.292 124 N C -1.203 174.156 175.510 -0.251 0.000 1.051 124 N CA -0.383 52.462 53.050 -0.342 0.000 0.917 124 N CB 1.899 40.307 38.487 -0.132 0.000 1.164 124 N HN 0.198 nan 8.380 nan 0.000 0.484 125 F N 0.980 120.987 119.950 0.094 0.000 2.385 125 F HA 0.329 4.855 4.527 -0.000 0.000 0.360 125 F C 0.507 176.376 175.800 0.116 0.000 1.122 125 F CA -0.994 57.081 58.000 0.126 0.000 1.090 125 F CB 0.399 39.453 39.000 0.090 0.000 1.150 125 F HN 0.339 nan 8.300 nan 0.000 0.472 126 N N 4.015 122.891 118.700 0.294 0.000 2.480 126 N HA 0.496 5.236 4.740 -0.000 0.000 0.289 126 N C -2.527 173.088 175.510 0.176 0.000 1.073 126 N CA -1.370 51.796 53.050 0.194 0.000 0.885 126 N CB 1.431 39.991 38.487 0.122 0.000 1.421 126 N HN 0.278 nan 8.380 nan 0.000 0.503 127 P HA 0.373 nan 4.420 nan 0.000 0.273 127 P C -2.754 174.660 177.300 0.191 0.000 1.250 127 P CA -1.027 62.159 63.100 0.144 0.000 0.793 127 P CB -0.235 31.532 31.700 0.111 0.000 1.011 128 P HA 0.079 nan 4.420 nan 0.000 0.266 128 P C -0.066 177.284 177.300 0.083 0.000 1.193 128 P CA 0.396 63.619 63.100 0.204 0.000 0.770 128 P CB 0.206 32.027 31.700 0.202 0.000 0.836 129 I N 2.475 123.021 120.570 -0.041 0.000 2.452 129 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 129 I C 1.138 177.118 176.117 -0.229 0.000 1.079 129 I CA -0.062 61.032 61.300 -0.344 0.000 1.387 129 I CB 0.124 37.669 38.000 -0.758 0.000 1.404 129 I HN 0.195 nan 8.210 nan 0.000 0.522 130 K N 6.786 127.027 120.400 -0.264 0.000 2.267 130 K HA 0.702 5.021 4.320 -0.000 0.000 0.282 130 K C -0.976 175.505 176.600 -0.199 0.000 1.078 130 K CA -0.256 55.861 56.287 -0.284 0.000 0.903 130 K CB 0.798 33.173 32.500 -0.208 0.000 1.111 130 K HN 0.770 nan 8.250 nan 0.000 0.475 131 A N 4.085 126.798 122.820 -0.178 0.000 2.604 131 A HA 0.359 4.679 4.320 -0.000 0.000 0.295 131 A C -0.193 177.376 177.584 -0.026 0.000 1.067 131 A CA -0.817 51.206 52.037 -0.023 0.000 0.683 131 A CB 1.455 20.520 19.000 0.108 0.000 1.281 131 A HN 0.867 nan 8.150 nan 0.000 0.407 132 R N 0.110 120.590 120.500 -0.034 0.000 2.105 132 R HA 0.246 4.586 4.340 -0.000 0.000 0.214 132 R C -0.016 176.314 176.300 0.050 0.000 1.091 132 R CA 1.188 57.275 56.100 -0.021 0.000 1.007 132 R CB 0.192 30.459 30.300 -0.055 0.000 0.912 132 R HN 0.647 nan 8.270 nan 0.000 0.450 133 S N -0.141 115.556 115.700 -0.006 0.000 2.570 133 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 133 S C -1.021 173.604 174.600 0.042 0.000 1.099 133 S CA -0.669 57.563 58.200 0.052 0.000 0.913 133 S CB 2.637 65.884 63.200 0.079 0.000 1.085 133 S HN 0.161 nan 8.310 nan 0.000 0.480 134 I N 1.034 121.697 120.570 0.153 0.000 2.827 134 I HA 0.773 4.943 4.170 -0.000 0.000 0.298 134 I C -1.651 174.635 176.117 0.282 0.000 1.235 134 I CA -0.706 60.694 61.300 0.168 0.000 1.021 134 I CB 1.744 39.621 38.000 -0.205 0.000 1.259 134 I HN 0.795 nan 8.210 nan 0.000 0.427 135 A N 7.443 130.468 122.820 0.341 0.000 2.374 135 A HA 0.625 4.945 4.320 -0.000 0.000 0.305 135 A C -1.346 176.351 177.584 0.187 0.000 1.053 135 A CA -0.500 51.657 52.037 0.200 0.000 0.726 135 A CB 1.358 20.396 19.000 0.063 0.000 1.229 135 A HN 0.733 nan 8.150 nan 0.000 0.431 136 I N 2.756 123.310 120.570 -0.027 0.000 2.342 136 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 136 I C -0.685 175.357 176.117 -0.125 0.000 1.010 136 I CA -0.347 60.889 61.300 -0.106 0.000 1.308 136 I CB 0.405 38.110 38.000 -0.491 0.000 1.400 136 I HN 0.672 nan 8.210 nan 0.000 0.488 137 H N 7.610 126.749 119.070 0.115 0.000 2.645 137 H HA 0.319 4.875 4.556 -0.000 0.000 0.257 137 H C -2.438 173.028 175.328 0.231 0.000 1.269 137 H CA -1.650 54.504 56.048 0.177 0.000 1.409 137 H CB 0.856 30.715 29.762 0.163 0.000 1.434 137 H HN 0.391 nan 8.280 nan 0.000 0.505 138 P HA -0.083 nan 4.420 nan 0.000 0.261 138 P C 0.788 178.264 177.300 0.294 0.000 1.173 138 P CA 0.405 63.685 63.100 0.300 0.000 0.760 138 P CB 1.122 32.962 31.700 0.233 0.000 0.783 139 Q N 0.679 120.648 119.800 0.281 0.000 2.511 139 Q HA 0.107 4.447 4.340 -0.000 0.000 0.236 139 Q C 0.758 176.862 176.000 0.173 0.000 0.893 139 Q CA 1.212 57.140 55.803 0.209 0.000 0.947 139 Q CB 0.140 28.972 28.738 0.156 0.000 1.110 139 Q HN 0.579 nan 8.270 nan 0.000 0.591 140 T N -1.134 113.518 114.554 0.163 0.000 2.883 140 T HA 0.693 5.042 4.350 -0.000 0.000 0.296 140 T C -0.872 173.892 174.700 0.106 0.000 1.117 140 T CA -0.795 61.299 62.100 -0.010 0.000 1.006 140 T CB 1.804 70.636 68.868 -0.060 0.000 1.191 140 T HN 0.146 nan 8.240 nan 0.000 0.508 141 Y N -1.140 119.164 120.300 0.008 0.000 2.592 141 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 141 Y C -1.021 174.799 175.900 -0.132 0.000 1.136 141 Y CA -1.461 56.617 58.100 -0.038 0.000 1.042 141 Y CB 0.937 39.349 38.460 -0.079 0.000 1.325 141 Y HN 0.747 nan 8.280 nan 0.000 0.457 142 N N 2.523 121.126 118.700 -0.162 0.000 2.420 142 N HA 0.321 5.061 4.740 -0.000 0.000 0.249 142 N C 0.057 175.376 175.510 -0.319 0.000 1.033 142 N CA 0.358 53.153 53.050 -0.425 0.000 0.944 142 N CB 0.228 38.035 38.487 -1.133 0.000 1.113 142 N HN 0.816 nan 8.380 nan 0.000 0.502 143 N N 1.106 119.742 118.700 -0.105 0.000 1.904 143 N HA -0.287 4.453 4.740 -0.000 0.000 0.217 143 N C -0.816 174.742 175.510 0.080 0.000 1.020 143 N CA 1.830 54.861 53.050 -0.031 0.000 3.606 143 N CB -1.063 37.345 38.487 -0.131 0.000 0.733 143 N HN 0.841 nan 8.380 nan 0.000 0.351 144 H N -1.002 118.015 119.070 -0.087 0.000 3.042 144 H HA 0.583 5.139 4.556 -0.000 0.000 0.346 144 H C -0.881 174.233 175.328 -0.356 0.000 1.294 144 H CA -0.567 55.312 56.048 -0.281 0.000 1.141 144 H CB 0.959 30.552 29.762 -0.281 0.000 1.872 144 H HN 0.025 nan 8.280 nan 0.000 0.541 145 I N 3.273 123.410 120.570 -0.722 0.000 2.372 145 I HA 0.193 4.363 4.170 -0.000 0.000 0.298 145 I C -0.460 175.452 176.117 -0.341 0.000 1.137 145 I CA 0.567 61.575 61.300 -0.486 0.000 1.314 145 I CB -0.138 37.482 38.000 -0.634 0.000 1.444 145 I HN 0.311 nan 8.210 nan 0.000 0.541 146 S N 7.064 122.679 115.700 -0.141 0.000 2.575 146 S HA 0.801 5.271 4.470 -0.000 0.000 0.278 146 S C -0.732 173.906 174.600 0.064 0.000 1.139 146 S CA -0.665 57.479 58.200 -0.094 0.000 0.954 146 S CB 2.199 65.389 63.200 -0.017 0.000 1.054 146 S HN 0.459 nan 8.310 nan 0.000 0.483 147 L N 0.436 121.722 121.223 0.106 0.000 2.540 147 L HA 0.802 5.142 4.340 -0.000 0.000 0.256 147 L C -1.070 175.911 176.870 0.186 0.000 1.001 147 L CA -0.920 54.015 54.840 0.158 0.000 0.843 147 L CB 1.523 43.644 42.059 0.104 0.000 1.436 147 L HN 0.505 nan 8.230 nan 0.000 0.410 148 R N 1.012 121.640 120.500 0.215 0.000 2.854 148 R HA 0.864 5.204 4.340 -0.000 0.000 0.271 148 R C -1.667 174.859 176.300 0.377 0.000 0.996 148 R CA -0.506 55.768 56.100 0.290 0.000 0.961 148 R CB 2.156 32.614 30.300 0.264 0.000 1.182 148 R HN 0.853 nan 8.270 nan 0.000 0.479 149 W N 0.240 121.574 121.300 0.057 0.000 3.059 149 W HA 0.591 5.251 4.660 -0.000 0.000 0.329 149 W C -1.894 174.614 176.519 -0.019 0.000 1.246 149 W CA -0.969 56.387 57.345 0.017 0.000 1.190 149 W CB 0.656 30.099 29.460 -0.028 0.000 1.423 149 W HN 0.546 nan 8.180 nan 0.000 0.571 150 E N 1.092 121.228 120.200 -0.106 0.000 2.366 150 E HA 0.711 5.061 4.350 -0.000 0.000 0.278 150 E C -2.098 174.178 176.600 -0.539 0.000 0.923 150 E CA -0.635 55.487 56.400 -0.463 0.000 0.761 150 E CB 2.077 31.522 29.700 -0.426 0.000 1.231 150 E HN 0.530 nan 8.360 nan 0.000 0.443 151 L N 3.864 124.677 121.223 -0.683 0.000 2.322 151 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 151 L C -1.004 175.617 176.870 -0.416 0.000 1.014 151 L CA -0.926 53.670 54.840 -0.406 0.000 0.815 151 L CB 1.058 42.891 42.059 -0.376 0.000 1.247 151 L HN 0.574 nan 8.230 nan 0.000 0.421 152 Y N 1.896 122.283 120.300 0.144 0.000 2.352 152 Y HA 0.726 5.276 4.550 -0.000 0.000 0.339 152 Y C 0.297 176.318 175.900 0.202 0.000 0.992 152 Y CA -0.620 57.554 58.100 0.123 0.000 1.100 152 Y CB 1.943 40.435 38.460 0.054 0.000 1.192 152 Y HN 0.578 nan 8.280 nan 0.000 0.458 153 A N 3.224 126.165 122.820 0.202 0.000 2.423 153 A HA 0.763 5.083 4.320 -0.000 0.000 0.304 153 A C -1.070 176.535 177.584 0.036 0.000 1.104 153 A CA -0.957 51.106 52.037 0.043 0.000 0.757 153 A CB 1.055 19.930 19.000 -0.209 0.000 1.313 153 A HN 0.785 nan 8.150 nan 0.000 0.423 154 L N 1.723 122.953 121.223 0.011 0.000 2.483 154 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 154 L C -1.803 175.045 176.870 -0.037 0.000 1.213 154 L CA -1.304 53.529 54.840 -0.012 0.000 0.843 154 L CB 0.008 42.041 42.059 -0.043 0.000 1.107 154 L HN 0.479 nan 8.230 nan 0.000 0.487 155 P HA 0.072 nan 4.420 nan 0.000 0.272 155 P C -0.591 176.658 177.300 -0.085 0.000 1.230 155 P CA -0.427 62.638 63.100 -0.058 0.000 0.788 155 P CB 0.472 32.136 31.700 -0.059 0.000 0.949 156 V N 2.798 122.661 119.914 -0.084 0.000 2.637 156 V HA 0.049 4.169 4.120 -0.000 0.000 0.296 156 V C 1.068 177.056 176.094 -0.175 0.000 1.046 156 V CA -0.180 62.059 62.300 -0.102 0.000 1.066 156 V CB -0.122 31.661 31.823 -0.068 0.000 0.968 156 V HN 0.435 nan 8.190 nan 0.000 0.483 157 K N 2.866 123.098 120.400 -0.281 0.000 2.355 157 K HA 0.107 4.427 4.320 -0.000 0.000 0.270 157 K C 1.579 177.906 176.600 -0.456 0.000 1.003 157 K CA 0.483 56.447 56.287 -0.538 0.000 0.957 157 K CB 0.801 32.614 32.500 -1.145 0.000 0.939 157 K HN 0.882 nan 8.250 nan 0.000 0.482 158 S N 1.257 116.698 115.700 -0.431 0.000 2.400 158 S HA -0.217 4.253 4.470 -0.000 0.000 0.232 158 S C 1.696 176.187 174.600 -0.182 0.000 1.025 158 S CA 1.396 59.446 58.200 -0.250 0.000 0.993 158 S CB -0.636 62.436 63.200 -0.214 0.000 0.808 158 S HN 0.674 nan 8.310 nan 0.000 0.478 159 Y N 2.896 123.126 120.300 -0.118 0.000 2.490 159 Y HA 0.487 5.037 4.550 -0.000 0.000 0.281 159 Y C 0.522 176.487 175.900 0.108 0.000 1.174 159 Y CA -1.145 56.891 58.100 -0.107 0.000 1.295 159 Y CB -1.406 36.946 38.460 -0.180 0.000 1.062 159 Y HN 0.251 nan 8.280 nan 0.000 0.522 160 S N 0.404 116.239 115.700 0.225 0.000 2.632 160 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 160 S C 0.016 174.718 174.600 0.171 0.000 1.260 160 S CA -0.442 57.892 58.200 0.223 0.000 1.010 160 S CB 0.357 63.622 63.200 0.108 0.000 0.965 160 S HN 0.541 nan 8.310 nan 0.000 0.534 161 N N -0.217 118.562 118.700 0.132 0.000 2.725 161 N HA -0.116 4.624 4.740 -0.000 0.000 0.251 161 N C -2.662 172.890 175.510 0.070 0.000 1.031 161 N CA 0.664 53.763 53.050 0.082 0.000 0.720 161 N CB -1.634 36.886 38.487 0.055 0.000 0.930 161 N HN 0.596 nan 8.380 nan 0.000 0.543 162 P HA 0.200 nan 4.420 nan 0.000 0.274 162 P C -0.279 176.971 177.300 -0.083 0.000 1.231 162 P CA -0.120 62.938 63.100 -0.070 0.000 0.790 162 P CB 1.037 32.609 31.700 -0.214 0.000 0.951 163 S N 0.072 115.707 115.700 -0.109 0.000 2.585 163 S HA 0.491 4.960 4.470 -0.000 0.000 0.277 163 S C -0.174 174.421 174.600 -0.008 0.000 1.241 163 S CA -0.537 57.660 58.200 -0.006 0.000 1.041 163 S CB 0.817 64.084 63.200 0.112 0.000 0.987 163 S HN 0.257 nan 8.310 nan 0.000 0.512 164 V N 3.072 123.015 119.914 0.049 0.000 2.760 164 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 164 V C -0.716 175.419 176.094 0.068 0.000 1.077 164 V CA -0.734 61.589 62.300 0.039 0.000 0.910 164 V CB 1.938 33.748 31.823 -0.021 0.000 1.008 164 V HN 0.849 nan 8.190 nan 0.000 0.424 165 Q N 2.267 122.138 119.800 0.118 0.000 2.423 165 Q HA 0.862 5.202 4.340 -0.000 0.000 0.278 165 Q C -1.237 174.810 176.000 0.079 0.000 1.097 165 Q CA -0.865 54.971 55.803 0.056 0.000 0.809 165 Q CB 3.230 31.950 28.738 -0.029 0.000 1.391 165 Q HN 0.742 nan 8.270 nan 0.000 0.428 166 V N -2.536 117.349 119.914 -0.048 0.000 3.130 166 V HA 1.052 5.172 4.120 -0.000 0.000 0.310 166 V C -0.403 175.353 176.094 -0.563 0.000 1.158 166 V CA -0.216 61.874 62.300 -0.350 0.000 1.029 166 V CB 1.806 33.509 31.823 -0.200 0.000 1.057 166 V HN 0.944 nan 8.190 nan 0.000 0.436 167 G N 1.667 109.865 108.800 -1.004 0.000 2.342 167 G HA2 0.619 4.579 3.960 -0.000 0.000 0.297 167 G HA3 0.619 4.579 3.960 -0.000 0.000 0.297 167 G C -1.573 173.185 174.900 -0.236 0.000 1.313 167 G CA -0.102 44.710 45.100 -0.480 0.000 0.830 167 G HN 1.488 nan 8.290 nan 0.000 0.506 168 E N -1.984 118.288 120.200 0.120 0.000 2.369 168 E HA 0.768 5.118 4.350 -0.000 0.000 0.270 168 E C -1.706 175.090 176.600 0.326 0.000 0.909 168 E CA -1.206 55.336 56.400 0.236 0.000 0.775 168 E CB 2.917 32.698 29.700 0.135 0.000 1.270 168 E HN 1.129 nan 8.360 nan 0.000 0.445 169 V N 0.920 121.056 119.914 0.370 0.000 2.851 169 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 169 V C -1.581 174.773 176.094 0.434 0.000 1.129 169 V CA -0.213 62.304 62.300 0.363 0.000 0.932 169 V CB 2.258 34.297 31.823 0.360 0.000 1.024 169 V HN 0.867 nan 8.190 nan 0.000 0.426 170 S N 5.013 120.863 115.700 0.251 0.000 2.632 170 S HA 0.600 5.070 4.470 -0.000 0.000 0.289 170 S C 0.860 175.267 174.600 -0.321 0.000 1.115 170 S CA -0.610 57.620 58.200 0.051 0.000 0.889 170 S CB 1.919 65.111 63.200 -0.012 0.000 1.116 170 S HN 0.695 nan 8.310 nan 0.000 0.486 171 I N 1.276 121.432 120.570 -0.689 0.000 2.142 171 I HA -0.025 4.145 4.170 -0.000 0.000 0.240 171 I C 2.060 177.988 176.117 -0.316 0.000 1.078 171 I CA 1.402 62.299 61.300 -0.672 0.000 1.343 171 I CB -0.681 36.962 38.000 -0.596 0.000 1.046 171 I HN 0.995 nan 8.210 nan 0.000 0.405 172 G N 1.243 109.908 108.800 -0.226 0.000 2.184 172 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 172 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 172 G C -0.065 174.748 174.900 -0.146 0.000 0.975 172 G CA 0.680 45.696 45.100 -0.140 0.000 0.642 172 G HN 0.612 nan 8.290 nan 0.000 0.536 173 D N -3.080 117.202 120.400 -0.197 0.000 2.838 173 D HA 0.465 5.105 4.640 -0.000 0.000 0.334 173 D C 0.574 176.709 176.300 -0.275 0.000 1.315 173 D CA -0.992 52.883 54.000 -0.208 0.000 0.917 173 D CB -0.097 40.614 40.800 -0.148 0.000 1.435 173 D HN -0.120 nan 8.370 nan 0.000 0.517 174 R N 0.004 120.347 120.500 -0.262 0.000 2.449 174 R HA 0.298 4.638 4.340 -0.000 0.000 0.262 174 R C 1.056 177.258 176.300 -0.164 0.000 1.006 174 R CA -0.130 55.802 56.100 -0.281 0.000 1.104 174 R CB -0.607 29.524 30.300 -0.282 0.000 1.206 174 R HN 0.385 nan 8.270 nan 0.000 0.538 175 S N 0.946 116.563 115.700 -0.138 0.000 2.392 175 S HA -0.063 4.407 4.470 -0.000 0.000 0.232 175 S C 1.537 176.108 174.600 -0.048 0.000 1.041 175 S CA 1.079 59.228 58.200 -0.084 0.000 1.026 175 S CB 0.043 63.191 63.200 -0.087 0.000 0.845 175 S HN 0.344 nan 8.310 nan 0.000 0.465 176 L N 0.782 121.974 121.223 -0.052 0.000 2.769 176 L HA 0.286 4.626 4.340 -0.000 0.000 0.240 176 L C 1.073 177.946 176.870 0.004 0.000 1.163 176 L CA -0.054 54.788 54.840 0.003 0.000 0.962 176 L CB -0.170 41.916 42.059 0.046 0.000 1.258 176 L HN 0.126 nan 8.230 nan 0.000 0.513 177 N N 0.553 119.231 118.700 -0.036 0.000 2.370 177 N HA -0.020 4.720 4.740 -0.000 0.000 0.198 177 N C 0.003 175.510 175.510 -0.005 0.000 1.156 177 N CA 0.054 53.092 53.050 -0.020 0.000 0.839 177 N CB 0.429 38.864 38.487 -0.087 0.000 0.989 177 N HN 0.352 nan 8.380 nan 0.000 0.468 178 S N -2.944 112.755 115.700 -0.002 0.000 2.611 178 S HA 0.809 5.279 4.470 -0.000 0.000 0.268 178 S C -0.116 174.491 174.600 0.011 0.000 1.156 178 S CA -0.278 57.921 58.200 -0.001 0.000 0.817 178 S CB 1.455 64.648 63.200 -0.011 0.000 1.122 178 S HN 0.395 nan 8.310 nan 0.000 0.466 179 G N -0.203 108.604 108.800 0.012 0.000 2.592 179 G HA2 0.336 4.296 3.960 -0.000 0.000 0.684 179 G HA3 0.336 4.296 3.960 -0.000 0.000 0.684 179 G C -0.496 174.423 174.900 0.031 0.000 1.291 179 G CA -0.171 44.942 45.100 0.022 0.000 0.891 179 G HN 1.684 nan 8.290 nan 0.000 0.544 180 T N -0.485 114.092 114.554 0.039 0.000 2.893 180 T HA 0.837 5.187 4.350 -0.000 0.000 0.291 180 T C 0.794 175.536 174.700 0.069 0.000 1.028 180 T CA 1.773 63.902 62.100 0.048 0.000 0.995 180 T CB 0.964 69.854 68.868 0.037 0.000 1.051 180 T HN 2.824 nan 8.240 nan 0.000 0.470 181 G N 2.326 111.180 108.800 0.090 0.000 2.693 181 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 181 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 181 G C 0.067 175.069 174.900 0.170 0.000 1.354 181 G CA -0.129 45.045 45.100 0.124 0.000 0.873 181 G HN 1.462 nan 8.290 nan 0.000 0.562 182 S N 0.023 115.828 115.700 0.176 0.000 2.515 182 S HA 0.523 4.993 4.470 -0.000 0.000 0.285 182 S C 0.561 175.248 174.600 0.145 0.000 1.265 182 S CA 0.596 58.913 58.200 0.194 0.000 1.079 182 S CB -0.079 63.190 63.200 0.116 0.000 0.877 182 S HN 0.704 nan 8.310 nan 0.000 0.493 183 R N 2.690 123.293 120.500 0.172 0.000 2.575 183 R HA 0.548 4.888 4.340 -0.000 0.000 0.293 183 R C -0.782 175.609 176.300 0.152 0.000 0.983 183 R CA -0.668 55.511 56.100 0.132 0.000 0.887 183 R CB 2.225 32.592 30.300 0.112 0.000 1.184 183 R HN 0.749 nan 8.270 nan 0.000 0.445 184 T N -0.092 114.532 114.554 0.118 0.000 2.903 184 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 184 T C -0.439 174.323 174.700 0.103 0.000 1.093 184 T CA -0.881 61.297 62.100 0.131 0.000 1.002 184 T CB 1.322 70.254 68.868 0.106 0.000 1.127 184 T HN 0.456 nan 8.240 nan 0.000 0.488 185 I N -0.964 119.686 120.570 0.133 0.000 2.969 185 I HA 0.875 5.045 4.170 -0.000 0.000 0.307 185 I C -1.293 174.893 176.117 0.115 0.000 1.149 185 I CA -1.424 59.928 61.300 0.087 0.000 1.008 185 I CB 2.110 40.133 38.000 0.038 0.000 1.232 185 I HN 0.523 nan 8.210 nan 0.000 0.435 186 V N 3.534 123.452 119.914 0.007 0.000 2.555 186 V HA 0.665 4.785 4.120 -0.000 0.000 0.302 186 V C -0.227 175.752 176.094 -0.191 0.000 1.038 186 V CA -0.622 61.628 62.300 -0.084 0.000 0.887 186 V CB 1.610 33.312 31.823 -0.201 0.000 0.991 186 V HN 0.640 nan 8.190 nan 0.000 0.434 187 R N 2.967 123.396 120.500 -0.117 0.000 2.343 187 R HA 0.423 4.763 4.340 -0.000 0.000 0.320 187 R C -0.659 175.439 176.300 -0.336 0.000 0.956 187 R CA -0.623 55.371 56.100 -0.176 0.000 0.836 187 R CB 1.091 31.444 30.300 0.088 0.000 1.151 187 R HN 0.729 nan 8.270 nan 0.000 0.450 188 H N 2.215 121.200 119.070 -0.142 0.000 2.800 188 H HA 0.190 4.746 4.556 -0.000 0.000 0.291 188 H C 0.102 175.236 175.328 -0.322 0.000 1.076 188 H CA -0.207 55.697 56.048 -0.240 0.000 1.452 188 H CB 0.960 30.627 29.762 -0.159 0.000 1.461 188 H HN 0.103 nan 8.280 nan 0.000 0.488 189 V N 4.372 123.993 119.914 -0.488 0.000 2.483 189 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 189 V C 0.431 176.233 176.094 -0.488 0.000 1.035 189 V CA -0.818 61.154 62.300 -0.545 0.000 0.896 189 V CB 1.998 33.200 31.823 -1.035 0.000 0.986 189 V HN 0.602 nan 8.190 nan 0.000 0.447 190 K N 3.534 123.777 120.400 -0.262 0.000 2.265 190 K HA 0.520 4.840 4.320 -0.000 0.000 0.267 190 K C -0.955 175.609 176.600 -0.060 0.000 0.994 190 K CA -0.633 55.532 56.287 -0.204 0.000 0.860 190 K CB 0.794 33.246 32.500 -0.080 0.000 1.099 190 K HN 0.434 nan 8.250 nan 0.000 0.448 191 F N 4.516 124.528 119.950 0.104 0.000 2.563 191 F HA 0.075 4.602 4.527 -0.000 0.000 0.363 191 F C -1.136 174.693 175.800 0.049 0.000 1.123 191 F CA -1.738 56.341 58.000 0.132 0.000 1.307 191 F CB 0.035 39.088 39.000 0.089 0.000 1.115 191 F HN 0.565 nan 8.300 nan 0.000 0.592 192 P HA -0.131 nan 4.420 nan 0.000 0.216 192 P C -0.260 177.068 177.300 0.047 0.000 1.150 192 P CA 1.295 64.461 63.100 0.110 0.000 0.843 192 P CB 0.162 31.908 31.700 0.077 0.000 0.787 193 V N -0.774 119.133 119.914 -0.011 0.000 2.735 193 V HA 0.212 4.332 4.120 -0.000 0.000 0.310 193 V C 0.080 176.103 176.094 -0.119 0.000 1.061 193 V CA -1.273 60.979 62.300 -0.081 0.000 0.913 193 V CB 2.084 33.817 31.823 -0.150 0.000 1.005 193 V HN -0.078 nan 8.190 nan 0.000 0.428 194 E N 2.442 122.621 120.200 -0.036 0.000 2.376 194 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 194 E C -1.060 175.513 176.600 -0.046 0.000 1.009 194 E CA -0.292 56.126 56.400 0.031 0.000 0.902 194 E CB 0.494 30.238 29.700 0.074 0.000 0.972 194 E HN 0.450 nan 8.360 nan 0.000 0.439 195 F N 3.269 123.269 119.950 0.084 0.000 2.406 195 F HA 0.087 4.614 4.527 -0.000 0.000 0.327 195 F C 1.291 177.107 175.800 0.028 0.000 1.153 195 F CA -0.221 57.786 58.000 0.012 0.000 1.218 195 F CB 0.557 39.536 39.000 -0.036 0.000 1.215 195 F HN 0.505 nan 8.300 nan 0.000 0.570 196 L N 0.341 121.704 121.223 0.234 0.000 2.270 196 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 196 L C 0.643 177.581 176.870 0.112 0.000 1.104 196 L CA 0.526 55.446 54.840 0.134 0.000 0.804 196 L CB -0.517 41.599 42.059 0.094 0.000 0.937 196 L HN 0.631 nan 8.230 nan 0.000 0.450 197 S N -2.205 113.561 115.700 0.111 0.000 2.661 197 S HA 0.547 5.017 4.470 -0.000 0.000 0.285 197 S C -0.532 174.077 174.600 0.015 0.000 1.138 197 S CA -0.934 57.300 58.200 0.056 0.000 0.855 197 S CB 1.868 65.083 63.200 0.026 0.000 1.136 197 S HN -0.213 nan 8.310 nan 0.000 0.484 198 V N 3.469 123.386 119.914 0.004 0.000 2.479 198 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 198 V C -1.591 174.412 176.094 -0.152 0.000 1.031 198 V CA -0.768 61.523 62.300 -0.015 0.000 1.038 198 V CB -0.054 31.785 31.823 0.026 0.000 0.981 198 V HN 0.817 nan 8.190 nan 0.000 0.478 199 P HA 0.510 nan 4.420 nan 0.000 0.284 199 P C -0.660 176.499 177.300 -0.234 0.000 1.292 199 P CA -0.644 62.159 63.100 -0.496 0.000 0.800 199 P CB 1.093 32.153 31.700 -1.067 0.000 1.188 200 I N -2.543 117.897 120.570 -0.218 0.000 2.783 200 I HA 0.588 4.758 4.170 -0.000 0.000 0.312 200 I C -0.582 175.430 176.117 -0.174 0.000 0.988 200 I CA -0.925 60.306 61.300 -0.114 0.000 1.182 200 I CB 0.940 38.941 38.000 0.002 0.000 1.368 200 I HN -0.035 nan 8.210 nan 0.000 0.511 201 V N 3.112 122.918 119.914 -0.181 0.000 2.447 201 V HA 0.469 4.589 4.120 -0.000 0.000 0.292 201 V C -0.122 175.864 176.094 -0.181 0.000 1.021 201 V CA -0.416 61.723 62.300 -0.268 0.000 0.850 201 V CB 0.937 32.348 31.823 -0.688 0.000 1.005 201 V HN 0.936 nan 8.190 nan 0.000 0.426 202 S N 5.933 121.590 115.700 -0.072 0.000 2.541 202 S HA 0.849 5.319 4.470 -0.000 0.000 0.283 202 S C -0.461 174.165 174.600 0.044 0.000 1.196 202 S CA -0.494 57.698 58.200 -0.013 0.000 1.062 202 S CB 0.781 63.991 63.200 0.017 0.000 1.009 202 S HN 0.723 nan 8.310 nan 0.000 0.502 203 I N 0.797 121.402 120.570 0.058 0.000 2.934 203 I HA 0.996 5.166 4.170 -0.000 0.000 0.306 203 I C -0.216 176.054 176.117 0.256 0.000 1.110 203 I CA -1.087 60.303 61.300 0.148 0.000 1.019 203 I CB 2.187 40.182 38.000 -0.008 0.000 1.227 203 I HN 0.728 nan 8.210 nan 0.000 0.434 204 G N 2.392 111.442 108.800 0.416 0.000 2.753 204 G HA2 0.448 4.408 3.960 -0.000 0.000 0.295 204 G HA3 0.448 4.408 3.960 -0.000 0.000 0.295 204 G C -1.587 173.525 174.900 0.354 0.000 1.437 204 G CA -0.569 44.761 45.100 0.384 0.000 1.094 204 G HN 0.904 nan 8.290 nan 0.000 0.540 205 C N 2.515 121.919 119.300 0.172 0.000 2.585 205 C HA 0.586 5.046 4.460 -0.000 0.000 0.406 205 C C 1.378 176.251 174.990 -0.195 0.000 1.312 205 C CA -0.299 58.484 59.018 -0.392 0.000 1.924 205 C CB -0.236 27.180 27.740 -0.541 0.000 2.578 205 C HN 0.836 nan 8.230 nan 0.000 0.580 206 K N 3.483 123.734 120.400 -0.247 0.000 2.483 206 K HA 0.318 4.638 4.320 -0.000 0.000 0.206 206 K C -0.156 176.349 176.600 -0.158 0.000 1.086 206 K CA -0.274 55.934 56.287 -0.131 0.000 1.052 206 K CB 0.289 32.759 32.500 -0.051 0.000 0.904 206 K HN 0.582 nan 8.250 nan 0.000 0.557 207 K N 1.212 121.453 120.400 -0.266 0.000 2.561 207 K HA 0.283 4.603 4.320 -0.000 0.000 0.254 207 K C -1.925 174.463 176.600 -0.354 0.000 0.942 207 K CA -0.682 55.466 56.287 -0.231 0.000 0.818 207 K CB 2.526 34.933 32.500 -0.156 0.000 1.306 207 K HN -0.023 nan 8.250 nan 0.000 0.435 208 V N 2.981 122.723 119.914 -0.286 0.000 2.531 208 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 208 V C -1.190 174.804 176.094 -0.167 0.000 1.034 208 V CA -0.622 61.481 62.300 -0.327 0.000 0.865 208 V CB 1.744 33.374 31.823 -0.322 0.000 0.995 208 V HN 0.786 nan 8.190 nan 0.000 0.424 209 D N 3.828 124.155 120.400 -0.123 0.000 2.346 209 D HA 0.711 5.351 4.640 -0.000 0.000 0.255 209 D C -0.618 175.696 176.300 0.023 0.000 1.276 209 D CA 0.078 54.050 54.000 -0.047 0.000 0.941 209 D CB 1.525 42.320 40.800 -0.008 0.000 1.199 209 D HN 0.819 nan 8.370 nan 0.000 0.537 210 A N 2.942 125.775 122.820 0.021 0.000 2.574 210 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 210 A C -1.525 176.113 177.584 0.091 0.000 1.062 210 A CA -0.743 51.344 52.037 0.084 0.000 0.686 210 A CB 1.204 20.256 19.000 0.086 0.000 1.285 210 A HN 0.566 nan 8.150 nan 0.000 0.403 211 H N 0.713 119.805 119.070 0.037 0.000 2.473 211 H HA 0.563 5.118 4.556 -0.000 0.000 0.327 211 H C 1.071 176.406 175.328 0.013 0.000 1.105 211 H CA 0.992 57.051 56.048 0.019 0.000 1.280 211 H CB 1.241 31.015 29.762 0.020 0.000 1.450 211 H HN 0.875 nan 8.280 nan 0.000 0.492 212 T N 0.992 115.484 114.554 -0.104 0.000 2.802 212 T HA 0.045 4.394 4.350 -0.000 0.000 0.305 212 T C 0.102 174.852 174.700 0.082 0.000 1.053 212 T CA -0.789 61.294 62.100 -0.029 0.000 1.058 212 T CB 0.828 69.646 68.868 -0.083 0.000 0.988 212 T HN 0.608 nan 8.240 nan 0.000 0.539 213 D N 0.913 121.328 120.400 0.025 0.000 2.454 213 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 213 D C -0.171 176.135 176.300 0.010 0.000 1.129 213 D CA -0.454 53.564 54.000 0.029 0.000 0.877 213 D CB -0.473 40.318 40.800 -0.015 0.000 1.082 213 D HN 0.551 nan 8.370 nan 0.000 0.537 214 N N 3.377 122.094 118.700 0.029 0.000 2.716 214 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 214 N C 1.067 176.576 175.510 -0.001 0.000 1.033 214 N CA 1.542 54.602 53.050 0.015 0.000 0.727 214 N CB -1.075 37.419 38.487 0.011 0.000 0.950 214 N HN 0.898 nan 8.380 nan 0.000 0.541 215 G N -1.468 107.326 108.800 -0.010 0.000 2.225 215 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 215 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 215 G C -0.022 174.857 174.900 -0.035 0.000 0.988 215 G CA 0.642 45.727 45.100 -0.026 0.000 0.625 215 G HN 0.616 nan 8.290 nan 0.000 0.527 216 Q N 0.324 120.100 119.800 -0.040 0.000 2.294 216 Q HA 0.732 5.071 4.340 -0.000 0.000 0.257 216 Q C 0.164 176.109 176.000 -0.091 0.000 0.955 216 Q CA -0.452 55.311 55.803 -0.066 0.000 0.936 216 Q CB 0.855 29.547 28.738 -0.076 0.000 1.188 216 Q HN 0.392 nan 8.270 nan 0.000 0.420 217 M N 4.001 123.546 119.600 -0.092 0.000 2.188 217 M HA 0.416 4.896 4.480 -0.000 0.000 0.357 217 M C -1.332 174.834 176.300 -0.224 0.000 1.204 217 M CA 0.338 55.585 55.300 -0.088 0.000 1.095 217 M CB 0.772 33.367 32.600 -0.008 0.000 1.604 217 M HN 0.570 nan 8.290 nan 0.000 0.464 218 R N 6.328 126.646 120.500 -0.304 0.000 2.502 218 R HA 0.596 4.936 4.340 -0.000 0.000 0.298 218 R C -1.717 174.397 176.300 -0.309 0.000 1.018 218 R CA -0.578 55.103 56.100 -0.699 0.000 0.899 218 R CB 1.400 30.815 30.300 -1.475 0.000 1.181 218 R HN 0.924 nan 8.270 nan 0.000 0.444 219 W N 1.777 123.011 121.300 -0.111 0.000 3.213 219 W HA 0.647 5.306 4.660 -0.000 0.000 0.318 219 W C -1.654 175.098 176.519 0.388 0.000 1.248 219 W CA -0.776 56.675 57.345 0.177 0.000 1.187 219 W CB 1.509 31.062 29.460 0.155 0.000 1.403 219 W HN 0.557 nan 8.180 nan 0.000 0.556 220 E N 0.813 121.497 120.200 0.807 0.000 2.392 220 E HA 0.596 4.946 4.350 -0.000 0.000 0.279 220 E C -1.222 175.695 176.600 0.529 0.000 0.964 220 E CA -0.645 56.115 56.400 0.600 0.000 0.777 220 E CB 2.489 32.396 29.700 0.345 0.000 1.249 220 E HN 0.803 nan 8.360 nan 0.000 0.449 221 G N 2.457 111.439 108.800 0.303 0.000 2.524 221 G HA2 0.625 4.585 3.960 -0.000 0.000 0.310 221 G HA3 0.625 4.585 3.960 -0.000 0.000 0.310 221 G C -1.474 173.235 174.900 -0.319 0.000 1.279 221 G CA -0.690 44.219 45.100 -0.318 0.000 0.974 221 G HN 0.448 nan 8.290 nan 0.000 0.484 222 K N -0.420 119.777 120.400 -0.339 0.000 2.532 222 K HA 0.652 4.972 4.320 -0.000 0.000 0.265 222 K C -0.666 175.819 176.600 -0.191 0.000 0.948 222 K CA -0.758 55.389 56.287 -0.232 0.000 0.842 222 K CB 1.893 34.320 32.500 -0.121 0.000 1.392 222 K HN 0.634 nan 8.250 nan 0.000 0.436 223 S N 1.239 116.858 115.700 -0.135 0.000 2.537 223 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 223 S C -0.576 174.022 174.600 -0.004 0.000 1.272 223 S CA -0.527 57.657 58.200 -0.028 0.000 1.050 223 S CB 0.943 63.998 63.200 -0.242 0.000 0.961 223 S HN 0.663 nan 8.310 nan 0.000 0.496 224 E N 0.787 121.038 120.200 0.085 0.000 2.449 224 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 224 E C -0.929 175.725 176.600 0.090 0.000 0.992 224 E CA -1.225 55.205 56.400 0.050 0.000 0.807 224 E CB 0.979 30.693 29.700 0.023 0.000 1.350 224 E HN 0.631 nan 8.360 nan 0.000 0.462 225 N N 0.634 119.369 118.700 0.058 0.000 2.727 225 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 225 N C -0.770 174.794 175.510 0.089 0.000 1.048 225 N CA 0.865 53.952 53.050 0.061 0.000 0.714 225 N CB -1.437 37.083 38.487 0.056 0.000 0.959 225 N HN 0.437 nan 8.380 nan 0.000 0.544 226 I N 0.450 121.080 120.570 0.099 0.000 2.496 226 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 226 I C 1.425 177.619 176.117 0.127 0.000 1.080 226 I CA 0.138 61.523 61.300 0.142 0.000 1.404 226 I CB 0.882 38.937 38.000 0.091 0.000 1.403 226 I HN 0.224 nan 8.210 nan 0.000 0.539 227 T N -0.417 114.239 114.554 0.171 0.000 2.742 227 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 227 T C 1.096 175.974 174.700 0.297 0.000 1.025 227 T CA -0.005 62.193 62.100 0.164 0.000 1.020 227 T CB 1.280 70.210 68.868 0.103 0.000 1.317 227 T HN 0.635 nan 8.240 nan 0.000 0.538 228 T N -1.120 113.587 114.554 0.256 0.000 2.833 228 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 228 T C 1.531 176.529 174.700 0.497 0.000 1.054 228 T CA 1.002 63.319 62.100 0.361 0.000 1.135 228 T CB -0.444 68.564 68.868 0.232 0.000 0.869 228 T HN 0.652 nan 8.240 nan 0.000 0.466 229 K N 0.654 121.240 120.400 0.310 0.000 2.284 229 K HA 0.441 4.761 4.320 -0.000 0.000 0.198 229 K C 1.202 177.786 176.600 -0.026 0.000 1.048 229 K CA 0.411 56.820 56.287 0.203 0.000 0.987 229 K CB 0.497 33.039 32.500 0.070 0.000 0.800 229 K HN 0.536 nan 8.250 nan 0.000 0.486 230 G N 0.226 108.885 108.800 -0.235 0.000 2.364 230 G HA2 0.390 4.350 3.960 -0.000 0.000 0.286 230 G HA3 0.390 4.350 3.960 -0.000 0.000 0.286 230 G C -1.789 172.909 174.900 -0.338 0.000 1.241 230 G CA -0.788 43.812 45.100 -0.833 0.000 0.887 230 G HN 0.131 nan 8.290 nan 0.000 0.484 231 F N -1.733 117.916 119.950 -0.502 0.000 2.817 231 F HA 0.771 5.298 4.527 -0.000 0.000 0.317 231 F C -2.097 173.600 175.800 -0.172 0.000 1.168 231 F CA -1.263 56.586 58.000 -0.251 0.000 0.911 231 F CB 1.437 40.312 39.000 -0.208 0.000 1.337 231 F HN 0.340 nan 8.300 nan 0.000 0.464 232 D N 2.450 122.809 120.400 -0.067 0.000 2.256 232 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 232 D C -1.176 175.079 176.300 -0.075 0.000 1.062 232 D CA -0.109 53.793 54.000 -0.163 0.000 0.832 232 D CB 2.361 43.148 40.800 -0.022 0.000 1.135 232 D HN 0.489 nan 8.370 nan 0.000 0.484 233 L N 3.060 124.142 121.223 -0.236 0.000 2.261 233 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 233 L C -0.344 176.396 176.870 -0.217 0.000 1.059 233 L CA 0.034 54.755 54.840 -0.198 0.000 0.816 233 L CB 0.322 42.226 42.059 -0.259 0.000 1.191 233 L HN 0.218 nan 8.230 nan 0.000 0.431 234 T N 6.401 120.831 114.554 -0.207 0.000 2.743 234 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 234 T C -0.254 174.358 174.700 -0.147 0.000 0.945 234 T CA 0.038 62.085 62.100 -0.089 0.000 1.030 234 T CB 0.102 68.946 68.868 -0.041 0.000 0.912 234 T HN 0.226 nan 8.240 nan 0.000 0.483 235 F N 3.268 123.252 119.950 0.057 0.000 2.420 235 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 235 F C 0.413 176.314 175.800 0.168 0.000 1.113 235 F CA -0.975 57.114 58.000 0.150 0.000 1.059 235 F CB 0.968 40.059 39.000 0.152 0.000 1.128 235 F HN 0.319 nan 8.300 nan 0.000 0.475 236 I N 2.133 122.949 120.570 0.409 0.000 2.582 236 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 236 I C -0.278 176.139 176.117 0.500 0.000 1.066 236 I CA -0.441 61.082 61.300 0.372 0.000 1.053 236 I CB 2.484 40.658 38.000 0.290 0.000 1.241 236 I HN 0.501 nan 8.210 nan 0.000 0.421 237 T N 4.143 118.971 114.554 0.457 0.000 2.865 237 T HA 0.757 5.107 4.350 -0.000 0.000 0.294 237 T C -1.879 173.147 174.700 0.543 0.000 1.119 237 T CA -0.437 61.929 62.100 0.445 0.000 1.007 237 T CB 1.626 70.622 68.868 0.213 0.000 1.225 237 T HN 0.741 nan 8.240 nan 0.000 0.515 238 W N 0.101 121.457 121.300 0.093 0.000 2.871 238 W HA 0.652 5.312 4.660 -0.000 0.000 0.416 238 W C 0.423 176.978 176.519 0.059 0.000 1.108 238 W CA -0.360 57.024 57.345 0.065 0.000 1.179 238 W CB -0.194 29.296 29.460 0.050 0.000 1.479 238 W HN 1.190 nan 8.180 nan 0.000 0.598 239 G N 1.604 110.494 108.800 0.150 0.000 2.594 239 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.297 239 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.297 239 G C 0.145 175.059 174.900 0.024 0.000 1.273 239 G CA 0.898 46.015 45.100 0.030 0.000 0.974 239 G HN 0.919 nan 8.290 nan 0.000 0.552 240 N N 1.793 120.488 118.700 -0.008 0.000 2.275 240 N HA 0.131 4.870 4.740 -0.000 0.000 0.236 240 N C 0.116 175.629 175.510 0.005 0.000 1.154 240 N CA -0.032 53.024 53.050 0.009 0.000 0.866 240 N CB -0.085 38.410 38.487 0.014 0.000 1.093 240 N HN 0.485 nan 8.380 nan 0.000 0.515 241 N N 0.932 119.619 118.700 -0.022 0.000 2.458 241 N HA 0.180 4.920 4.740 -0.000 0.000 0.258 241 N C -0.069 175.467 175.510 0.043 0.000 1.219 241 N CA 0.182 53.235 53.050 0.005 0.000 0.902 241 N CB 0.799 39.256 38.487 -0.050 0.000 1.076 241 N HN 0.127 nan 8.380 nan 0.000 0.455 242 A N 2.232 125.097 122.820 0.075 0.000 2.280 242 A HA 0.394 4.714 4.320 -0.000 0.000 0.320 242 A C -0.489 177.164 177.584 0.115 0.000 1.366 242 A CA -0.664 51.418 52.037 0.075 0.000 0.938 242 A CB 0.193 19.219 19.000 0.042 0.000 1.157 242 A HN 0.474 nan 8.150 nan 0.000 0.536 243 V N 3.987 123.958 119.914 0.095 0.000 2.348 243 V HA 0.078 4.198 4.120 -0.000 0.000 0.270 243 V C 0.796 176.938 176.094 0.081 0.000 1.037 243 V CA 0.032 62.393 62.300 0.101 0.000 0.872 243 V CB 0.306 32.194 31.823 0.107 0.000 1.002 243 V HN 0.990 nan 8.190 nan 0.000 0.464 244 Y N 3.291 123.580 120.300 -0.018 0.000 2.176 244 Y HA 0.088 4.638 4.550 -0.000 0.000 0.291 244 Y C 1.029 176.884 175.900 -0.074 0.000 1.122 244 Y CA 1.520 59.597 58.100 -0.038 0.000 1.128 244 Y CB 0.608 39.053 38.460 -0.026 0.000 1.005 244 Y HN 0.681 nan 8.280 nan 0.000 0.509 245 D N -1.063 119.406 120.400 0.115 0.000 2.623 245 D HA 0.448 5.088 4.640 -0.000 0.000 0.241 245 D C -1.892 174.349 176.300 -0.097 0.000 1.241 245 D CA -0.394 53.587 54.000 -0.032 0.000 0.788 245 D CB 1.507 42.325 40.800 0.029 0.000 1.413 245 D HN 0.064 nan 8.370 nan 0.000 0.429 246 L N 0.857 121.989 121.223 -0.150 0.000 2.445 246 L HA 0.628 4.968 4.340 -0.000 0.000 0.262 246 L C -0.707 176.126 176.870 -0.063 0.000 0.974 246 L CA -0.601 54.139 54.840 -0.166 0.000 0.822 246 L CB 2.667 44.731 42.059 0.008 0.000 1.339 246 L HN 0.311 nan 8.230 nan 0.000 0.409 247 T N 1.454 115.898 114.554 -0.183 0.000 2.861 247 T HA 0.672 5.022 4.350 -0.000 0.000 0.287 247 T C -1.036 173.533 174.700 -0.219 0.000 1.003 247 T CA -0.419 61.662 62.100 -0.032 0.000 0.977 247 T CB 1.232 70.079 68.868 -0.036 0.000 0.996 247 T HN 0.111 nan 8.240 nan 0.000 0.448 248 F N 1.130 121.197 119.950 0.194 0.000 2.532 248 F HA 0.455 4.982 4.527 -0.000 0.000 0.321 248 F C 0.349 176.254 175.800 0.175 0.000 1.089 248 F CA -1.037 57.060 58.000 0.160 0.000 0.926 248 F CB 1.555 40.649 39.000 0.157 0.000 1.168 248 F HN 0.366 nan 8.300 nan 0.000 0.459 249 D N 1.511 122.096 120.400 0.307 0.000 2.255 249 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 249 D C -0.927 175.546 176.300 0.288 0.000 1.078 249 D CA 0.158 54.285 54.000 0.210 0.000 0.896 249 D CB 1.040 41.900 40.800 0.100 0.000 1.194 249 D HN 0.400 nan 8.370 nan 0.000 0.429 250 Y N -0.566 119.862 120.300 0.214 0.000 2.468 250 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 250 Y C -1.260 174.709 175.900 0.115 0.000 1.021 250 Y CA -1.229 56.970 58.100 0.165 0.000 1.079 250 Y CB 1.054 39.662 38.460 0.246 0.000 1.226 250 Y HN 0.028 nan 8.280 nan 0.000 0.460 251 V N 3.484 123.526 119.914 0.214 0.000 2.409 251 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 251 V C -0.330 175.841 176.094 0.129 0.000 1.017 251 V CA -0.739 61.625 62.300 0.107 0.000 0.841 251 V CB 0.850 32.691 31.823 0.030 0.000 1.003 251 V HN 1.095 nan 8.190 nan 0.000 0.426 252 A N 5.116 128.038 122.820 0.171 0.000 2.276 252 A HA 0.847 5.167 4.320 -0.000 0.000 0.316 252 A C -0.602 176.871 177.584 -0.186 0.000 1.229 252 A CA -0.461 51.561 52.037 -0.024 0.000 0.851 252 A CB 1.105 20.079 19.000 -0.044 0.000 1.165 252 A HN 0.700 nan 8.150 nan 0.000 0.513 253 V N 2.826 122.522 119.914 -0.364 0.000 2.487 253 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 253 V C -0.002 175.606 176.094 -0.811 0.000 1.028 253 V CA -0.582 61.397 62.300 -0.535 0.000 0.860 253 V CB 1.519 33.020 31.823 -0.536 0.000 0.991 253 V HN 0.962 nan 8.190 nan 0.000 0.427 254 E N 3.736 123.452 120.200 -0.807 0.000 2.133 254 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 254 E C -1.597 174.681 176.600 -0.537 0.000 0.930 254 E CA -0.469 55.521 56.400 -0.683 0.000 0.770 254 E CB 1.125 30.459 29.700 -0.611 0.000 1.104 254 E HN 0.497 nan 8.360 nan 0.000 0.403 255 F N 2.344 122.228 119.950 -0.111 0.000 2.450 255 F HA 0.172 4.699 4.527 -0.000 0.000 0.328 255 F C 1.109 176.887 175.800 -0.037 0.000 1.068 255 F CA -0.349 57.621 58.000 -0.050 0.000 1.007 255 F CB 0.924 39.904 39.000 -0.034 0.000 1.251 255 F HN 0.709 nan 8.300 nan 0.000 0.492 256 N N -1.207 117.617 118.700 0.208 0.000 2.713 256 N HA -0.290 4.450 4.740 -0.000 0.000 0.251 256 N C -0.982 174.563 175.510 0.059 0.000 1.117 256 N CA 0.886 53.995 53.050 0.098 0.000 0.770 256 N CB -2.051 36.476 38.487 0.067 0.000 1.137 256 N HN 0.545 nan 8.380 nan 0.000 0.566 257 N N 0.000 118.733 118.700 0.054 0.000 1.763 257 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 257 N CA 0.000 53.075 53.050 0.041 0.000 0.885 257 N CB 0.000 38.514 38.487 0.044 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667