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 2ag5_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRLDGKVIIL TAAAQGIGQA AALAFAREGA KVIATDINES KLQELEKYPG DATA SEQUENCE IQTRVLDVTK KKQIDQFANE VERLDVLFNV AGFVHHGTVL DCEEKDWDFS DATA SEQUENCE MNLNVRSMYL MIKAFLPKML AQKSGNIINM SSVASSVKGV VNRCVYSTTK DATA SEQUENCE AAVIGLTKSV AADFIQQGIR CNCVCPGTVD TPSLQERIQA RGNPEEARND DATA SEQUENCE FLKRQKTGRF ATAEEIAMLC VYLASDESAY VTGNPVIIDG GWSL 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.916 174.900 0.027 0.000 0.946 2 G CA 0.000 45.119 45.100 0.032 0.000 0.502 3 R N -0.468 120.054 120.500 0.036 0.000 2.280 3 R HA 0.132 4.471 4.340 -0.001 0.000 0.207 3 R C 1.103 177.408 176.300 0.008 0.000 1.043 3 R CA 0.749 56.867 56.100 0.030 0.000 1.006 3 R CB -0.052 30.278 30.300 0.050 0.000 0.885 3 R HN 0.342 nan 8.270 nan 0.000 0.467 4 L N 0.196 121.423 121.223 0.006 0.000 3.168 4 L HA 0.207 4.547 4.340 -0.001 0.000 0.277 4 L C -0.408 176.446 176.870 -0.026 0.000 1.245 4 L CA -0.525 54.297 54.840 -0.030 0.000 1.035 4 L CB 0.462 42.495 42.059 -0.043 0.000 1.399 4 L HN -0.035 nan 8.230 nan 0.000 0.580 5 D N 0.717 121.111 120.400 -0.009 0.000 2.493 5 D HA 0.255 4.894 4.640 -0.001 0.000 0.240 5 D C 1.419 177.709 176.300 -0.018 0.000 1.142 5 D CA 1.856 55.853 54.000 -0.006 0.000 0.872 5 D CB 0.821 41.622 40.800 0.001 0.000 1.173 5 D HN 0.340 nan 8.370 nan 0.000 0.467 6 G N 2.697 111.488 108.800 -0.015 0.000 2.184 6 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.264 6 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.264 6 G C 0.144 175.022 174.900 -0.038 0.000 0.975 6 G CA 0.180 45.267 45.100 -0.021 0.000 0.642 6 G HN 0.480 nan 8.290 nan 0.000 0.536 7 K N 0.531 120.898 120.400 -0.054 0.000 2.234 7 K HA 0.555 4.875 4.320 -0.001 0.000 0.282 7 K C 0.212 176.764 176.600 -0.080 0.000 1.039 7 K CA -0.467 55.768 56.287 -0.086 0.000 0.928 7 K CB 2.049 34.467 32.500 -0.137 0.000 1.039 7 K HN 0.104 nan 8.250 nan 0.000 0.470 8 V N 5.458 125.323 119.914 -0.081 0.000 2.370 8 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 8 V C 0.276 176.303 176.094 -0.112 0.000 1.029 8 V CA -0.625 61.633 62.300 -0.071 0.000 0.870 8 V CB 0.706 32.500 31.823 -0.048 0.000 0.984 8 V HN 0.540 nan 8.190 nan 0.000 0.451 9 I N 6.242 126.747 120.570 -0.108 0.000 2.418 9 I HA 0.505 4.675 4.170 -0.001 0.000 0.287 9 I C -0.568 175.520 176.117 -0.048 0.000 1.008 9 I CA -0.402 60.811 61.300 -0.146 0.000 1.104 9 I CB 2.042 39.860 38.000 -0.303 0.000 1.264 9 I HN 0.409 nan 8.210 nan 0.000 0.438 10 I N 7.174 127.696 120.570 -0.080 0.000 2.412 10 I HA 0.503 4.673 4.170 -0.001 0.000 0.296 10 I C -0.516 175.623 176.117 0.036 0.000 0.987 10 I CA -0.739 60.534 61.300 -0.044 0.000 1.180 10 I CB 1.785 39.629 38.000 -0.260 0.000 1.340 10 I HN 0.438 nan 8.210 nan 0.000 0.455 11 L N 3.490 124.770 121.223 0.095 0.000 2.393 11 L HA 0.820 5.160 4.340 -0.001 0.000 0.260 11 L C -0.334 176.537 176.870 0.002 0.000 1.002 11 L CA -0.518 54.376 54.840 0.089 0.000 0.818 11 L CB 2.200 44.392 42.059 0.220 0.000 1.369 11 L HN 0.578 nan 8.230 nan 0.000 0.412 12 T N -1.536 112.971 114.554 -0.079 0.000 2.948 12 T HA 0.706 5.056 4.350 -0.001 0.000 0.285 12 T C 0.719 175.342 174.700 -0.128 0.000 1.019 12 T CA -0.207 61.842 62.100 -0.084 0.000 1.013 12 T CB 1.497 70.326 68.868 -0.065 0.000 1.117 12 T HN 2.204 nan 8.240 nan 0.000 0.533 13 A N -0.410 122.355 122.820 -0.092 0.000 2.745 13 A HA -0.018 4.302 4.320 -0.001 0.000 0.296 13 A C 1.391 178.918 177.584 -0.096 0.000 1.500 13 A CA 0.893 52.879 52.037 -0.086 0.000 0.766 13 A CB -2.116 16.826 19.000 -0.097 0.000 1.030 13 A HN 1.914 nan 8.150 nan 0.000 0.489 14 A N -1.180 121.592 122.820 -0.081 0.000 2.251 14 A HA 0.562 4.881 4.320 -0.001 0.000 0.209 14 A C 2.073 179.616 177.584 -0.068 0.000 1.187 14 A CA 1.304 53.295 52.037 -0.077 0.000 0.823 14 A CB -0.419 18.549 19.000 -0.052 0.000 0.846 14 A HN 2.077 nan 8.150 nan 0.000 0.486 15 A N -0.436 122.351 122.820 -0.056 0.000 2.067 15 A HA 0.237 4.557 4.320 -0.001 0.000 0.217 15 A C 1.004 178.561 177.584 -0.045 0.000 1.156 15 A CA 1.140 53.150 52.037 -0.044 0.000 0.683 15 A CB -0.147 18.834 19.000 -0.031 0.000 0.808 15 A HN 0.761 nan 8.150 nan 0.000 0.455 16 Q N -4.315 115.455 119.800 -0.049 0.000 2.685 16 Q HA 0.505 4.844 4.340 -0.001 0.000 0.301 16 Q C 0.364 176.332 176.000 -0.053 0.000 0.924 16 Q CA -0.622 55.154 55.803 -0.046 0.000 0.755 16 Q CB 0.257 28.977 28.738 -0.031 0.000 1.470 16 Q HN 1.276 nan 8.270 nan 0.000 0.434 17 G N 0.734 109.504 108.800 -0.049 0.000 2.566 17 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.280 17 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.280 17 G C 0.564 175.431 174.900 -0.054 0.000 1.225 17 G CA 0.383 45.453 45.100 -0.051 0.000 0.966 17 G HN 0.777 nan 8.290 nan 0.000 0.560 18 I N 1.759 122.301 120.570 -0.047 0.000 2.226 18 I HA -0.043 4.126 4.170 -0.001 0.000 0.245 18 I C 3.069 179.154 176.117 -0.053 0.000 1.100 18 I CA 1.975 63.258 61.300 -0.028 0.000 1.374 18 I CB -0.642 37.364 38.000 0.010 0.000 1.057 18 I HN 0.664 nan 8.210 nan 0.000 0.413 19 G N -0.261 108.478 108.800 -0.101 0.000 2.418 19 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 19 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 19 G C 1.555 176.387 174.900 -0.114 0.000 1.158 19 G CA 0.728 45.746 45.100 -0.137 0.000 0.771 19 G HN 0.420 nan 8.290 nan 0.000 0.545 20 Q N 0.170 119.908 119.800 -0.104 0.000 2.016 20 Q HA 0.010 4.349 4.340 -0.001 0.000 0.200 20 Q C 2.839 178.748 176.000 -0.153 0.000 0.978 20 Q CA 1.514 57.246 55.803 -0.119 0.000 0.833 20 Q CB -0.343 28.337 28.738 -0.097 0.000 0.895 20 Q HN 0.369 nan 8.270 nan 0.000 0.427 21 A N 0.980 123.723 122.820 -0.129 0.000 1.908 21 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 21 A C 2.297 179.754 177.584 -0.212 0.000 1.181 21 A CA 1.878 53.833 52.037 -0.137 0.000 0.627 21 A CB -1.022 17.925 19.000 -0.089 0.000 0.818 21 A HN 0.585 nan 8.150 nan 0.000 0.445 22 A N -0.108 122.565 122.820 -0.245 0.000 1.877 22 A HA 0.131 4.450 4.320 -0.001 0.000 0.216 22 A C 2.557 179.693 177.584 -0.746 0.000 1.186 22 A CA 2.314 54.020 52.037 -0.552 0.000 0.620 22 A CB -1.194 17.612 19.000 -0.323 0.000 0.822 22 A HN 1.139 nan 8.150 nan 0.000 0.443 23 A N -0.163 122.452 122.820 -0.341 0.000 1.873 23 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 23 A C 2.203 179.703 177.584 -0.139 0.000 1.193 23 A CA 1.718 53.666 52.037 -0.149 0.000 0.629 23 A CB -0.739 18.214 19.000 -0.077 0.000 0.826 23 A HN 0.490 nan 8.150 nan 0.000 0.447 24 L N -1.120 119.971 121.223 -0.219 0.000 2.083 24 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 24 L C 3.104 179.914 176.870 -0.101 0.000 1.083 24 L CA 1.122 55.830 54.840 -0.220 0.000 0.752 24 L CB -0.649 41.224 42.059 -0.310 0.000 0.899 24 L HN 0.487 nan 8.230 nan 0.000 0.433 25 A N -0.088 122.642 122.820 -0.150 0.000 1.898 25 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 25 A C 1.984 179.609 177.584 0.069 0.000 1.181 25 A CA 1.196 53.187 52.037 -0.076 0.000 0.620 25 A CB -0.589 18.328 19.000 -0.137 0.000 0.819 25 A HN 0.254 nan 8.150 nan 0.000 0.442 26 F N 0.371 120.325 119.950 0.008 0.000 2.102 26 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 26 F C 2.847 178.655 175.800 0.013 0.000 1.105 26 F CA 0.412 58.416 58.000 0.007 0.000 1.239 26 F CB -1.274 37.733 39.000 0.012 0.000 0.991 26 F HN 0.274 nan 8.300 nan 0.000 0.474 27 A N -0.033 122.914 122.820 0.212 0.000 1.902 27 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 27 A C 2.382 180.035 177.584 0.115 0.000 1.181 27 A CA 1.459 53.579 52.037 0.139 0.000 0.623 27 A CB -0.744 18.325 19.000 0.114 0.000 0.818 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 R N -0.449 120.114 120.500 0.104 0.000 2.152 28 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 28 R C 0.762 177.111 176.300 0.081 0.000 1.117 28 R CA 1.220 57.374 56.100 0.089 0.000 0.981 28 R CB -0.034 30.311 30.300 0.074 0.000 0.870 28 R HN 0.445 nan 8.270 nan 0.000 0.451 29 E N -0.836 119.422 120.200 0.096 0.000 2.444 29 E HA 0.095 4.444 4.350 -0.001 0.000 0.191 29 E C 0.788 177.426 176.600 0.063 0.000 1.041 29 E CA 0.436 56.885 56.400 0.082 0.000 0.883 29 E CB 1.064 30.825 29.700 0.101 0.000 1.024 29 E HN 0.508 nan 8.360 nan 0.000 0.470 30 G N 1.048 109.887 108.800 0.065 0.000 2.175 30 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 30 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 30 G C 0.563 175.484 174.900 0.034 0.000 0.982 30 G CA 0.080 45.207 45.100 0.045 0.000 0.641 30 G HN 0.501 nan 8.290 nan 0.000 0.527 31 A N 0.009 122.855 122.820 0.043 0.000 2.386 31 A HA 0.617 4.937 4.320 -0.001 0.000 0.248 31 A C 0.584 178.190 177.584 0.036 0.000 1.082 31 A CA 0.347 52.393 52.037 0.014 0.000 0.789 31 A CB 0.320 19.312 19.000 -0.013 0.000 1.025 31 A HN 0.418 nan 8.150 nan 0.000 0.490 32 K N 1.352 121.760 120.400 0.013 0.000 2.273 32 K HA 0.415 4.734 4.320 -0.001 0.000 0.287 32 K C -1.096 175.526 176.600 0.035 0.000 1.089 32 K CA -0.190 56.114 56.287 0.028 0.000 0.909 32 K CB 1.017 33.526 32.500 0.016 0.000 1.123 32 K HN 0.382 nan 8.250 nan 0.000 0.473 33 V N 5.366 125.322 119.914 0.070 0.000 2.427 33 V HA 0.355 4.474 4.120 -0.001 0.000 0.286 33 V C 0.010 176.157 176.094 0.089 0.000 1.034 33 V CA -0.802 61.556 62.300 0.096 0.000 0.893 33 V CB 1.203 33.117 31.823 0.152 0.000 0.982 33 V HN 0.599 nan 8.190 nan 0.000 0.452 34 I N 4.371 124.998 120.570 0.095 0.000 2.371 34 I HA 0.602 4.771 4.170 -0.001 0.000 0.282 34 I C 0.412 176.589 176.117 0.100 0.000 1.031 34 I CA -0.307 61.060 61.300 0.111 0.000 1.180 34 I CB 1.374 39.484 38.000 0.183 0.000 1.336 34 I HN 0.654 nan 8.210 nan 0.000 0.467 35 A N 4.751 127.607 122.820 0.059 0.000 2.274 35 A HA 0.772 5.091 4.320 -0.001 0.000 0.309 35 A C 0.188 177.756 177.584 -0.028 0.000 1.226 35 A CA -0.328 51.726 52.037 0.027 0.000 0.853 35 A CB 0.567 19.577 19.000 0.017 0.000 1.146 35 A HN 0.683 nan 8.150 nan 0.000 0.518 36 T N -0.443 114.081 114.554 -0.050 0.000 2.907 36 T HA 0.790 5.139 4.350 -0.001 0.000 0.292 36 T C -1.120 173.530 174.700 -0.083 0.000 1.043 36 T CA -0.601 61.435 62.100 -0.108 0.000 1.003 36 T CB 2.188 70.947 68.868 -0.181 0.000 1.084 36 T HN 0.664 nan 8.240 nan 0.000 0.483 37 D N 0.165 120.513 120.400 -0.087 0.000 2.742 37 D HA 0.159 4.799 4.640 -0.001 0.000 0.262 37 D C 0.841 177.106 176.300 -0.058 0.000 1.240 37 D CA -0.520 53.443 54.000 -0.062 0.000 0.752 37 D CB 1.815 42.586 40.800 -0.049 0.000 1.290 37 D HN 0.714 nan 8.370 nan 0.000 0.420 38 I N -0.914 119.633 120.570 -0.038 0.000 3.059 38 I HA 0.163 4.332 4.170 -0.001 0.000 0.270 38 I C 0.775 176.879 176.117 -0.022 0.000 1.238 38 I CA 0.223 61.505 61.300 -0.030 0.000 1.478 38 I CB -0.119 37.872 38.000 -0.015 0.000 1.097 38 I HN -0.012 nan 8.210 nan 0.000 0.455 39 N N 3.056 121.745 118.700 -0.019 0.000 2.555 39 N HA -0.016 4.723 4.740 -0.001 0.000 0.244 39 N C 0.861 176.360 175.510 -0.017 0.000 1.114 39 N CA 0.232 53.274 53.050 -0.013 0.000 0.963 39 N CB 0.462 38.944 38.487 -0.008 0.000 1.276 39 N HN 0.420 nan 8.380 nan 0.000 0.510 40 E N 1.967 122.157 120.200 -0.017 0.000 2.051 40 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 40 E C 1.229 177.822 176.600 -0.011 0.000 0.991 40 E CA 1.495 57.884 56.400 -0.019 0.000 0.799 40 E CB 0.158 29.847 29.700 -0.018 0.000 0.748 40 E HN 0.667 nan 8.360 nan 0.000 0.449 41 S N 0.255 115.952 115.700 -0.006 0.000 2.383 41 S HA -0.141 4.329 4.470 -0.001 0.000 0.227 41 S C 1.968 176.569 174.600 0.002 0.000 1.026 41 S CA 1.194 59.393 58.200 -0.001 0.000 0.981 41 S CB -0.167 63.033 63.200 0.000 0.000 0.818 41 S HN 0.033 nan 8.310 nan 0.000 0.472 42 K N 1.384 121.783 120.400 -0.002 0.000 2.062 42 K HA 0.184 4.503 4.320 -0.001 0.000 0.205 42 K C 1.980 178.578 176.600 -0.002 0.000 1.051 42 K CA 0.934 57.221 56.287 -0.001 0.000 0.941 42 K CB -0.986 31.511 32.500 -0.005 0.000 0.719 42 K HN 0.379 nan 8.250 nan 0.000 0.440 43 L N 1.339 122.556 121.223 -0.010 0.000 2.046 43 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 43 L C 1.890 178.760 176.870 -0.001 0.000 1.077 43 L CA 1.787 56.618 54.840 -0.015 0.000 0.747 43 L CB -0.496 41.547 42.059 -0.027 0.000 0.896 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 Q N -0.531 119.272 119.800 0.005 0.000 2.291 44 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 44 Q C 1.914 177.936 176.000 0.037 0.000 0.976 44 Q CA 1.348 57.161 55.803 0.016 0.000 0.875 44 Q CB -0.137 28.607 28.738 0.010 0.000 0.927 44 Q HN 0.680 nan 8.270 nan 0.000 0.450 45 E N 0.717 120.942 120.200 0.042 0.000 2.130 45 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 45 E C 1.852 178.536 176.600 0.140 0.000 0.998 45 E CA 0.854 57.300 56.400 0.077 0.000 0.806 45 E CB -0.143 29.598 29.700 0.068 0.000 0.738 45 E HN 0.388 nan 8.360 nan 0.000 0.459 46 L N 1.079 122.361 121.223 0.099 0.000 2.362 46 L HA -0.126 4.213 4.340 -0.001 0.000 0.219 46 L C 2.188 179.173 176.870 0.191 0.000 1.134 46 L CA 0.510 55.425 54.840 0.125 0.000 0.807 46 L CB -0.354 41.705 42.059 -0.000 0.000 0.927 46 L HN 0.051 nan 8.230 nan 0.000 0.447 47 E N 0.793 121.066 120.200 0.121 0.000 2.209 47 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 47 E C 1.835 178.496 176.600 0.102 0.000 0.993 47 E CA 0.985 57.442 56.400 0.094 0.000 0.819 47 E CB -0.059 29.674 29.700 0.055 0.000 0.745 47 E HN 0.480 nan 8.360 nan 0.000 0.477 48 K N -0.048 120.420 120.400 0.114 0.000 2.504 48 K HA -0.041 4.278 4.320 -0.001 0.000 0.195 48 K C -0.012 176.544 176.600 -0.074 0.000 1.036 48 K CA 0.203 56.493 56.287 0.004 0.000 0.984 48 K CB 0.099 32.557 32.500 -0.070 0.000 0.788 48 K HN 0.113 nan 8.250 nan 0.000 0.488 49 Y N 1.644 121.952 120.300 0.013 0.000 2.341 49 Y HA 0.175 4.724 4.550 -0.001 0.000 0.340 49 Y C -2.083 173.830 175.900 0.022 0.000 0.997 49 Y CA -2.907 55.203 58.100 0.017 0.000 1.149 49 Y CB 0.703 39.175 38.460 0.019 0.000 1.171 49 Y HN -0.017 nan 8.280 nan 0.000 0.494 50 P HA 0.038 nan 4.420 nan 0.000 0.264 50 P C 0.816 178.185 177.300 0.115 0.000 1.183 50 P CA 1.288 64.444 63.100 0.092 0.000 0.763 50 P CB 0.594 32.331 31.700 0.062 0.000 0.807 51 G N 2.184 111.037 108.800 0.089 0.000 2.199 51 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.254 51 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.254 51 G C 0.031 174.985 174.900 0.090 0.000 0.982 51 G CA -0.266 44.884 45.100 0.084 0.000 0.632 51 G HN 0.510 nan 8.290 nan 0.000 0.529 52 I N 1.907 122.538 120.570 0.102 0.000 2.339 52 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 52 I C 0.435 176.597 176.117 0.076 0.000 0.994 52 I CA -0.794 60.560 61.300 0.090 0.000 1.191 52 I CB 1.560 39.614 38.000 0.089 0.000 1.343 52 I HN 0.396 nan 8.210 nan 0.000 0.458 53 Q N 4.693 124.532 119.800 0.066 0.000 2.306 53 Q HA 0.683 5.022 4.340 -0.001 0.000 0.265 53 Q C -0.777 175.249 176.000 0.043 0.000 1.022 53 Q CA -0.803 55.033 55.803 0.055 0.000 0.853 53 Q CB 2.261 31.034 28.738 0.058 0.000 1.327 53 Q HN 0.660 nan 8.270 nan 0.000 0.449 54 T N -0.362 114.205 114.554 0.023 0.000 2.932 54 T HA 0.694 5.043 4.350 -0.001 0.000 0.289 54 T C -0.553 174.122 174.700 -0.043 0.000 1.039 54 T CA -1.009 61.086 62.100 -0.008 0.000 1.024 54 T CB 1.973 70.836 68.868 -0.010 0.000 1.090 54 T HN 0.707 nan 8.240 nan 0.000 0.496 55 R N 1.633 122.069 120.500 -0.107 0.000 2.515 55 R HA 0.463 4.802 4.340 -0.001 0.000 0.278 55 R C -1.587 174.585 176.300 -0.214 0.000 1.107 55 R CA -0.596 55.394 56.100 -0.184 0.000 0.945 55 R CB 2.228 32.326 30.300 -0.337 0.000 1.219 55 R HN 0.664 nan 8.270 nan 0.000 0.434 56 V N 5.087 124.907 119.914 -0.157 0.000 2.572 56 V HA 0.245 4.365 4.120 -0.001 0.000 0.291 56 V C -0.093 175.896 176.094 -0.176 0.000 1.039 56 V CA -0.090 62.131 62.300 -0.132 0.000 1.055 56 V CB 0.938 32.713 31.823 -0.080 0.000 0.969 56 V HN 0.574 nan 8.190 nan 0.000 0.482 57 L N 4.485 125.618 121.223 -0.149 0.000 2.614 57 L HA 0.512 4.852 4.340 -0.001 0.000 0.264 57 L C -1.040 175.789 176.870 -0.067 0.000 0.940 57 L CA -0.227 54.532 54.840 -0.136 0.000 0.903 57 L CB 1.997 43.923 42.059 -0.221 0.000 1.306 57 L HN 0.658 nan 8.230 nan 0.000 0.410 58 D N 3.453 123.830 120.400 -0.039 0.000 2.347 58 D HA 0.189 4.829 4.640 -0.001 0.000 0.235 58 D C 1.126 177.419 176.300 -0.012 0.000 1.149 58 D CA -0.050 53.935 54.000 -0.025 0.000 0.850 58 D CB 1.745 42.533 40.800 -0.019 0.000 1.061 58 D HN 0.482 nan 8.370 nan 0.000 0.487 59 V N 2.089 121.995 119.914 -0.013 0.000 3.444 59 V HA -0.045 4.075 4.120 -0.001 0.000 0.271 59 V C 1.526 177.612 176.094 -0.014 0.000 1.188 59 V CA 1.545 63.846 62.300 0.003 0.000 1.168 59 V CB -1.184 30.640 31.823 0.001 0.000 0.810 59 V HN 0.634 nan 8.190 nan 0.000 0.500 60 T N -3.091 111.442 114.554 -0.035 0.000 3.107 60 T HA 0.218 4.567 4.350 -0.001 0.000 0.249 60 T C 0.650 175.339 174.700 -0.018 0.000 1.096 60 T CA -0.141 61.932 62.100 -0.044 0.000 1.012 60 T CB -0.202 68.611 68.868 -0.091 0.000 0.977 60 T HN 0.499 nan 8.240 nan 0.000 0.527 61 K N 2.104 122.500 120.400 -0.006 0.000 2.414 61 K HA 0.292 4.612 4.320 -0.001 0.000 0.251 61 K C 0.789 177.393 176.600 0.007 0.000 1.037 61 K CA -0.362 55.925 56.287 0.001 0.000 0.980 61 K CB 1.902 34.402 32.500 0.001 0.000 1.280 61 K HN 0.209 nan 8.250 nan 0.000 0.451 62 K N 1.734 122.135 120.400 0.002 0.000 2.089 62 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 62 K C 1.610 178.203 176.600 -0.011 0.000 1.048 62 K CA 1.763 58.043 56.287 -0.012 0.000 0.926 62 K CB 0.232 32.724 32.500 -0.013 0.000 0.714 62 K HN 0.062 nan 8.250 nan 0.000 0.448 63 K N 0.520 120.919 120.400 -0.003 0.000 2.097 63 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 63 K C 2.233 178.839 176.600 0.010 0.000 1.049 63 K CA 1.852 58.137 56.287 -0.002 0.000 0.933 63 K CB -0.419 32.081 32.500 0.000 0.000 0.717 63 K HN 0.503 nan 8.250 nan 0.000 0.442 64 Q N -0.360 119.452 119.800 0.021 0.000 2.046 64 Q HA 0.003 4.343 4.340 -0.001 0.000 0.200 64 Q C 2.289 178.344 176.000 0.092 0.000 0.975 64 Q CA 1.733 57.560 55.803 0.041 0.000 0.836 64 Q CB -0.360 28.392 28.738 0.024 0.000 0.896 64 Q HN 0.423 nan 8.270 nan 0.000 0.428 65 I N 1.261 121.883 120.570 0.087 0.000 2.163 65 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 65 I C 1.645 177.779 176.117 0.030 0.000 1.085 65 I CA 1.170 62.552 61.300 0.136 0.000 1.347 65 I CB -0.320 37.725 38.000 0.075 0.000 1.044 65 I HN 0.156 nan 8.210 nan 0.000 0.408 66 D N 0.458 120.832 120.400 -0.043 0.000 2.117 66 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 66 D C 2.244 178.494 176.300 -0.083 0.000 0.987 66 D CA 1.212 55.144 54.000 -0.113 0.000 0.829 66 D CB -0.304 40.440 40.800 -0.093 0.000 0.961 66 D HN 0.441 nan 8.370 nan 0.000 0.460 67 Q N -0.813 118.987 119.800 -0.000 0.000 2.079 67 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 67 Q C 2.006 178.070 176.000 0.107 0.000 0.974 67 Q CA 0.590 56.413 55.803 0.033 0.000 0.840 67 Q CB -0.160 28.606 28.738 0.047 0.000 0.898 67 Q HN 0.233 nan 8.270 nan 0.000 0.430 68 F N 1.489 121.427 119.950 -0.019 0.000 2.046 68 F HA -0.203 4.324 4.527 -0.001 0.000 0.297 68 F C 2.164 177.978 175.800 0.024 0.000 1.123 68 F CA 1.410 59.438 58.000 0.046 0.000 1.199 68 F CB -0.949 38.124 39.000 0.121 0.000 0.972 68 F HN 0.011 nan 8.300 nan 0.000 0.474 69 A N 0.779 123.377 122.820 -0.370 0.000 1.903 69 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 69 A C 2.076 179.443 177.584 -0.362 0.000 1.191 69 A CA 2.200 53.763 52.037 -0.790 0.000 0.638 69 A CB -1.152 17.215 19.000 -1.053 0.000 0.823 69 A HN 0.555 nan 8.150 nan 0.000 0.451 70 N N -0.063 118.516 118.700 -0.202 0.000 2.289 70 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 70 N C 1.506 176.985 175.510 -0.051 0.000 1.016 70 N CA 1.429 54.411 53.050 -0.114 0.000 0.872 70 N CB -0.415 38.029 38.487 -0.071 0.000 0.973 70 N HN 0.705 nan 8.380 nan 0.000 0.433 71 E N -0.116 120.084 120.200 0.000 0.000 2.268 71 E HA -0.020 4.330 4.350 -0.001 0.000 0.195 71 E C -0.104 176.517 176.600 0.035 0.000 0.995 71 E CA 0.354 56.788 56.400 0.056 0.000 0.836 71 E CB 0.350 30.153 29.700 0.171 0.000 0.763 71 E HN 0.027 nan 8.360 nan 0.000 0.491 72 V N 2.064 121.966 119.914 -0.020 0.000 2.406 72 V HA -0.003 4.116 4.120 -0.001 0.000 0.272 72 V C 1.195 177.282 176.094 -0.012 0.000 1.043 72 V CA -0.033 62.264 62.300 -0.006 0.000 0.915 72 V CB 1.380 33.203 31.823 0.001 0.000 0.988 72 V HN 0.184 nan 8.190 nan 0.000 0.466 73 E N 6.017 126.217 120.200 0.001 0.000 2.076 73 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 73 E C 0.721 177.316 176.600 -0.008 0.000 0.979 73 E CA 0.580 56.977 56.400 -0.006 0.000 0.807 73 E CB 0.401 30.102 29.700 0.001 0.000 0.761 73 E HN 0.788 nan 8.360 nan 0.000 0.454 74 R N -0.125 120.373 120.500 -0.003 0.000 2.664 74 R HA 0.491 4.830 4.340 -0.001 0.000 0.266 74 R C -1.128 175.162 176.300 -0.016 0.000 1.046 74 R CA -0.949 55.146 56.100 -0.009 0.000 0.885 74 R CB 0.794 31.085 30.300 -0.016 0.000 1.254 74 R HN 0.116 nan 8.270 nan 0.000 0.465 75 L N -1.387 119.821 121.223 -0.026 0.000 2.359 75 L HA 0.661 5.001 4.340 -0.001 0.000 0.256 75 L C -0.809 176.019 176.870 -0.071 0.000 1.026 75 L CA -1.092 53.709 54.840 -0.065 0.000 0.828 75 L CB 2.536 44.525 42.059 -0.118 0.000 1.406 75 L HN 0.597 nan 8.230 nan 0.000 0.413 76 D N 0.116 120.460 120.400 -0.094 0.000 2.394 76 D HA 0.197 4.837 4.640 -0.001 0.000 0.226 76 D C 0.140 176.366 176.300 -0.123 0.000 0.990 76 D CA 1.031 54.970 54.000 -0.100 0.000 0.902 76 D CB 1.545 42.282 40.800 -0.105 0.000 1.038 76 D HN 0.270 nan 8.370 nan 0.000 0.499 77 V N 1.704 121.526 119.914 -0.153 0.000 2.709 77 V HA 0.356 4.475 4.120 -0.001 0.000 0.308 77 V C -0.955 175.050 176.094 -0.150 0.000 1.062 77 V CA -0.969 61.231 62.300 -0.167 0.000 0.901 77 V CB 2.819 34.489 31.823 -0.256 0.000 1.003 77 V HN -0.042 nan 8.190 nan 0.000 0.425 78 L N 4.868 126.029 121.223 -0.103 0.000 2.325 78 L HA 0.695 5.034 4.340 -0.001 0.000 0.281 78 L C -1.407 175.521 176.870 0.097 0.000 1.004 78 L CA -0.180 54.617 54.840 -0.073 0.000 0.823 78 L CB 1.358 43.341 42.059 -0.127 0.000 1.236 78 L HN 0.572 nan 8.230 nan 0.000 0.415 79 F N 4.842 124.768 119.950 -0.040 0.000 2.325 79 F HA 0.493 5.020 4.527 -0.001 0.000 0.369 79 F C -0.349 175.469 175.800 0.031 0.000 1.095 79 F CA -1.332 56.688 58.000 0.034 0.000 1.082 79 F CB 0.533 39.623 39.000 0.150 0.000 1.289 79 F HN 0.591 nan 8.300 nan 0.000 0.462 80 N N 4.876 123.664 118.700 0.146 0.000 2.402 80 N HA 0.258 4.998 4.740 -0.001 0.000 0.252 80 N C 0.548 175.932 175.510 -0.210 0.000 1.118 80 N CA -0.267 52.761 53.050 -0.038 0.000 0.945 80 N CB 1.555 40.066 38.487 0.040 0.000 1.147 80 N HN 0.403 nan 8.380 nan 0.000 0.495 81 V N 1.282 120.975 119.914 -0.369 0.000 3.212 81 V HA 0.195 4.315 4.120 -0.001 0.000 0.244 81 V C 1.066 177.057 176.094 -0.172 0.000 1.151 81 V CA 0.125 62.170 62.300 -0.426 0.000 1.119 81 V CB -0.210 31.227 31.823 -0.645 0.000 0.838 81 V HN 0.688 nan 8.190 nan 0.000 0.470 82 A N 0.781 123.530 122.820 -0.117 0.000 2.567 82 A HA 0.495 4.814 4.320 -0.001 0.000 0.240 82 A C 0.603 178.189 177.584 0.002 0.000 1.053 82 A CA 1.209 53.219 52.037 -0.045 0.000 0.755 82 A CB -0.619 18.358 19.000 -0.039 0.000 0.978 82 A HN 0.790 nan 8.150 nan 0.000 0.507 83 G N 0.466 109.302 108.800 0.060 0.000 2.596 83 G HA2 0.498 4.457 3.960 -0.001 0.000 0.296 83 G HA3 0.498 4.457 3.960 -0.001 0.000 0.296 83 G C -1.383 173.664 174.900 0.245 0.000 1.513 83 G CA -0.605 44.577 45.100 0.137 0.000 0.851 83 G HN 1.055 nan 8.290 nan 0.000 0.548 84 F N 2.058 122.105 119.950 0.162 0.000 2.508 84 F HA 0.721 5.247 4.527 -0.001 0.000 0.325 84 F C -0.437 175.483 175.800 0.200 0.000 1.090 84 F CA -1.088 57.030 58.000 0.197 0.000 0.945 84 F CB 2.400 41.610 39.000 0.351 0.000 1.156 84 F HN 0.351 nan 8.300 nan 0.000 0.463 85 V N 6.119 125.501 119.914 -0.886 0.000 2.294 85 V HA 0.167 4.286 4.120 -0.001 0.000 0.272 85 V C 0.052 175.573 176.094 -0.954 0.000 1.027 85 V CA -0.659 61.111 62.300 -0.883 0.000 0.823 85 V CB 0.278 31.571 31.823 -0.883 0.000 1.030 85 V HN 0.748 nan 8.190 nan 0.000 0.457 86 H N 5.042 123.820 119.070 -0.487 0.000 2.683 86 H HA 0.182 4.738 4.556 -0.001 0.000 0.339 86 H C -0.642 174.671 175.328 -0.024 0.000 1.081 86 H CA -0.230 55.759 56.048 -0.097 0.000 1.432 86 H CB 0.770 30.672 29.762 0.233 0.000 1.462 86 H HN 0.738 nan 8.280 nan 0.000 0.557 87 H N 3.624 122.293 119.070 -0.669 0.000 2.552 87 H HA 0.415 4.970 4.556 -0.001 0.000 0.311 87 H C -0.502 174.560 175.328 -0.443 0.000 1.071 87 H CA 0.440 56.246 56.048 -0.403 0.000 1.307 87 H CB 0.323 29.936 29.762 -0.248 0.000 1.416 87 H HN 0.982 nan 8.280 nan 0.000 0.464 88 G N 2.970 111.442 108.800 -0.546 0.000 2.350 88 G HA2 0.030 3.989 3.960 -0.001 0.000 0.305 88 G HA3 0.030 3.989 3.960 -0.001 0.000 0.305 88 G C -0.454 174.422 174.900 -0.040 0.000 1.479 88 G CA -0.374 44.573 45.100 -0.255 0.000 0.949 88 G HN 0.719 nan 8.290 nan 0.000 0.651 89 T N -1.880 112.671 114.554 -0.005 0.000 2.770 89 T HA 0.473 4.822 4.350 -0.001 0.000 0.281 89 T C 1.706 176.475 174.700 0.115 0.000 0.981 89 T CA 0.540 62.670 62.100 0.050 0.000 0.955 89 T CB 1.385 70.269 68.868 0.028 0.000 1.060 89 T HN 1.663 nan 8.240 nan 0.000 0.531 90 V N 0.734 120.712 119.914 0.106 0.000 2.380 90 V HA -0.115 4.004 4.120 -0.001 0.000 0.251 90 V C 2.336 178.467 176.094 0.062 0.000 1.063 90 V CA 1.867 64.225 62.300 0.098 0.000 1.055 90 V CB -0.998 30.855 31.823 0.049 0.000 0.657 90 V HN 0.780 nan 8.190 nan 0.000 0.455 91 L N -0.544 120.709 121.223 0.051 0.000 2.217 91 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 91 L C 1.995 178.903 176.870 0.063 0.000 1.107 91 L CA 1.265 56.128 54.840 0.038 0.000 0.783 91 L CB -0.581 41.494 42.059 0.027 0.000 0.919 91 L HN 0.333 nan 8.230 nan 0.000 0.442 92 D N -0.785 119.674 120.400 0.097 0.000 2.355 92 D HA 0.007 4.646 4.640 -0.001 0.000 0.218 92 D C 0.428 176.857 176.300 0.215 0.000 1.004 92 D CA 0.373 54.458 54.000 0.141 0.000 0.880 92 D CB 0.098 40.982 40.800 0.142 0.000 0.911 92 D HN 0.257 nan 8.370 nan 0.000 0.528 93 C N 3.034 122.443 119.300 0.181 0.000 2.303 93 C HA 0.226 4.686 4.460 -0.001 0.000 0.341 93 C C 0.762 175.805 174.990 0.089 0.000 1.244 93 C CA -0.847 58.258 59.018 0.145 0.000 1.765 93 C CB 0.235 28.096 27.740 0.202 0.000 2.379 93 C HN 0.109 nan 8.230 nan 0.000 0.530 94 E N 1.870 122.118 120.200 0.079 0.000 2.280 94 E HA 0.149 4.498 4.350 -0.001 0.000 0.261 94 E C 0.949 177.598 176.600 0.081 0.000 1.088 94 E CA -0.390 56.046 56.400 0.060 0.000 0.915 94 E CB 0.624 30.359 29.700 0.059 0.000 1.141 94 E HN 0.610 nan 8.360 nan 0.000 0.433 95 E N 0.572 120.808 120.200 0.061 0.000 2.118 95 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 95 E C 1.816 178.503 176.600 0.146 0.000 0.992 95 E CA 1.601 58.056 56.400 0.092 0.000 0.804 95 E CB 0.059 29.790 29.700 0.051 0.000 0.741 95 E HN 0.212 nan 8.360 nan 0.000 0.458 96 K N 1.188 121.649 120.400 0.101 0.000 2.103 96 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 96 K C 1.417 178.090 176.600 0.121 0.000 1.048 96 K CA 1.872 58.220 56.287 0.101 0.000 0.930 96 K CB -0.543 31.989 32.500 0.054 0.000 0.716 96 K HN 0.234 nan 8.250 nan 0.000 0.444 97 D N -0.872 119.577 120.400 0.081 0.000 2.117 97 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 97 D C 1.843 178.203 176.300 0.100 0.000 0.982 97 D CA 1.236 55.237 54.000 0.002 0.000 0.828 97 D CB -0.469 40.167 40.800 -0.273 0.000 0.967 97 D HN 0.548 nan 8.370 nan 0.000 0.464 98 W N 2.281 123.561 121.300 -0.034 0.000 2.354 98 W HA -0.170 4.489 4.660 -0.001 0.000 0.315 98 W C 1.290 177.840 176.519 0.051 0.000 1.206 98 W CA 1.246 58.595 57.345 0.006 0.000 1.290 98 W CB -0.005 29.455 29.460 0.000 0.000 1.152 98 W HN -0.081 nan 8.180 nan 0.000 0.489 99 D N -0.165 120.394 120.400 0.265 0.000 2.144 99 D HA -0.190 4.449 4.640 -0.001 0.000 0.199 99 D C 1.831 178.176 176.300 0.075 0.000 0.984 99 D CA 1.396 55.483 54.000 0.145 0.000 0.834 99 D CB -1.102 39.800 40.800 0.171 0.000 0.955 99 D HN 0.143 nan 8.370 nan 0.000 0.465 100 F N 1.564 121.505 119.950 -0.015 0.000 2.095 100 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 100 F C 2.456 178.231 175.800 -0.041 0.000 1.104 100 F CA 1.319 59.291 58.000 -0.045 0.000 1.232 100 F CB -0.048 38.902 39.000 -0.084 0.000 0.987 100 F HN -0.180 nan 8.300 nan 0.000 0.475 101 S N 0.172 115.963 115.700 0.151 0.000 2.368 101 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 101 S C 2.017 176.538 174.600 -0.133 0.000 1.029 101 S CA 1.295 59.538 58.200 0.072 0.000 0.988 101 S CB -0.227 63.057 63.200 0.140 0.000 0.838 101 S HN 0.300 nan 8.310 nan 0.000 0.462 102 M N 1.616 121.073 119.600 -0.238 0.000 2.117 102 M HA -0.078 4.401 4.480 -0.001 0.000 0.262 102 M C 2.024 178.232 176.300 -0.153 0.000 1.065 102 M CA 1.252 56.404 55.300 -0.246 0.000 1.114 102 M CB -1.666 30.766 32.600 -0.280 0.000 1.361 102 M HN 0.274 nan 8.290 nan 0.000 0.408 103 N N 1.083 119.689 118.700 -0.156 0.000 2.006 103 N HA -0.166 4.573 4.740 -0.001 0.000 0.196 103 N C 1.603 177.008 175.510 -0.174 0.000 1.057 103 N CA 1.498 54.458 53.050 -0.149 0.000 0.853 103 N CB -0.555 37.824 38.487 -0.180 0.000 1.051 103 N HN 0.195 nan 8.380 nan 0.000 0.423 104 L N 0.722 121.766 121.223 -0.299 0.000 2.083 104 L HA -0.026 4.314 4.340 -0.001 0.000 0.209 104 L C 1.273 178.077 176.870 -0.109 0.000 1.083 104 L CA 1.762 56.450 54.840 -0.253 0.000 0.752 104 L CB -0.810 40.997 42.059 -0.420 0.000 0.899 104 L HN 0.214 nan 8.230 nan 0.000 0.433 105 N N -1.861 116.789 118.700 -0.083 0.000 2.409 105 N HA 0.044 4.783 4.740 -0.001 0.000 0.174 105 N C 1.371 176.856 175.510 -0.042 0.000 1.037 105 N CA 1.268 54.297 53.050 -0.035 0.000 0.898 105 N CB 0.479 38.954 38.487 -0.020 0.000 1.010 105 N HN 0.299 nan 8.380 nan 0.000 0.445 106 V N -0.644 119.239 119.914 -0.052 0.000 3.103 106 V HA 0.189 4.309 4.120 -0.001 0.000 0.229 106 V C 2.044 178.155 176.094 0.029 0.000 1.304 106 V CA 0.020 62.305 62.300 -0.025 0.000 1.298 106 V CB 0.113 31.901 31.823 -0.059 0.000 1.093 106 V HN -0.015 nan 8.190 nan 0.000 0.489 107 R N 1.511 122.024 120.500 0.021 0.000 2.096 107 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 107 R C 2.563 178.942 176.300 0.132 0.000 1.127 107 R CA 1.833 57.994 56.100 0.101 0.000 0.968 107 R CB -0.221 30.113 30.300 0.056 0.000 0.861 107 R HN 0.676 nan 8.270 nan 0.000 0.440 108 S N 0.390 116.116 115.700 0.043 0.000 2.365 108 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 108 S C 2.069 176.698 174.600 0.048 0.000 1.039 108 S CA 1.585 59.802 58.200 0.028 0.000 1.033 108 S CB -0.341 62.852 63.200 -0.011 0.000 0.887 108 S HN 0.318 nan 8.310 nan 0.000 0.447 109 M N -0.018 119.619 119.600 0.062 0.000 2.132 109 M HA -0.026 4.453 4.480 -0.001 0.000 0.263 109 M C 2.322 178.680 176.300 0.096 0.000 1.065 109 M CA 1.950 57.292 55.300 0.070 0.000 1.122 109 M CB -0.735 31.904 32.600 0.066 0.000 1.365 109 M HN 0.523 nan 8.290 nan 0.000 0.411 110 Y N 1.827 122.136 120.300 0.015 0.000 2.081 110 Y HA -0.243 4.307 4.550 -0.001 0.000 0.280 110 Y C 1.912 177.825 175.900 0.021 0.000 1.163 110 Y CA 1.758 59.869 58.100 0.018 0.000 1.135 110 Y CB -0.727 37.739 38.460 0.009 0.000 0.970 110 Y HN 0.084 nan 8.280 nan 0.000 0.498 111 L N -0.612 120.423 121.223 -0.312 0.000 2.046 111 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 111 L C 2.553 179.314 176.870 -0.182 0.000 1.077 111 L CA 1.278 55.887 54.840 -0.384 0.000 0.747 111 L CB -0.577 41.387 42.059 -0.158 0.000 0.896 111 L HN 0.325 nan 8.230 nan 0.000 0.432 112 M N -0.547 119.039 119.600 -0.023 0.000 2.132 112 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 112 M C 2.367 178.748 176.300 0.134 0.000 1.065 112 M CA 1.767 57.147 55.300 0.133 0.000 1.122 112 M CB -0.703 31.984 32.600 0.145 0.000 1.365 112 M HN 0.213 nan 8.290 nan 0.000 0.411 113 I N -0.092 120.495 120.570 0.028 0.000 2.202 113 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 113 I C 2.551 178.627 176.117 -0.068 0.000 1.091 113 I CA 1.246 62.549 61.300 0.006 0.000 1.368 113 I CB -0.449 37.559 38.000 0.015 0.000 1.058 113 I HN 0.307 nan 8.210 nan 0.000 0.410 114 K N 1.332 121.636 120.400 -0.161 0.000 2.148 114 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 114 K C 2.107 178.583 176.600 -0.207 0.000 1.050 114 K CA 1.349 57.516 56.287 -0.200 0.000 0.942 114 K CB -0.028 32.266 32.500 -0.343 0.000 0.724 114 K HN 0.296 nan 8.250 nan 0.000 0.446 115 A N -0.135 122.545 122.820 -0.232 0.000 1.930 115 A HA -0.006 4.314 4.320 -0.001 0.000 0.215 115 A C 1.620 178.913 177.584 -0.486 0.000 1.176 115 A CA 0.903 52.721 52.037 -0.366 0.000 0.632 115 A CB -0.330 18.400 19.000 -0.451 0.000 0.819 115 A HN 0.330 nan 8.150 nan 0.000 0.445 116 F N -1.630 118.223 119.950 -0.162 0.000 2.500 116 F HA 0.154 4.680 4.527 -0.001 0.000 0.285 116 F C 1.795 177.495 175.800 -0.167 0.000 1.088 116 F CA 0.350 58.249 58.000 -0.168 0.000 1.432 116 F CB -0.283 38.620 39.000 -0.162 0.000 1.131 116 F HN 0.185 nan 8.300 nan 0.000 0.582 117 L N 1.876 123.080 121.223 -0.031 0.000 2.051 117 L HA -0.155 4.184 4.340 -0.001 0.000 0.214 117 L C -0.871 175.894 176.870 -0.176 0.000 1.076 117 L CA 2.396 57.142 54.840 -0.157 0.000 0.758 117 L CB -1.794 40.088 42.059 -0.294 0.000 0.890 117 L HN -0.074 nan 8.230 nan 0.000 0.433 118 P HA -0.196 nan 4.420 nan 0.000 0.216 118 P C 1.411 178.655 177.300 -0.093 0.000 1.150 118 P CA 1.683 64.708 63.100 -0.126 0.000 0.843 118 P CB -0.060 31.570 31.700 -0.118 0.000 0.787 119 K N -1.017 119.334 120.400 -0.081 0.000 2.032 119 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 119 K C 2.115 178.689 176.600 -0.044 0.000 1.048 119 K CA 1.650 57.908 56.287 -0.049 0.000 0.927 119 K CB -0.475 32.019 32.500 -0.010 0.000 0.712 119 K HN 0.188 nan 8.250 nan 0.000 0.441 120 M N 0.599 120.167 119.600 -0.054 0.000 2.132 120 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 120 M C 2.117 178.381 176.300 -0.060 0.000 1.065 120 M CA 1.385 56.650 55.300 -0.059 0.000 1.122 120 M CB -0.263 32.293 32.600 -0.074 0.000 1.365 120 M HN 0.095 nan 8.290 nan 0.000 0.411 121 L N -0.094 121.079 121.223 -0.083 0.000 2.042 121 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 121 L C 2.782 179.638 176.870 -0.024 0.000 1.076 121 L CA 1.243 56.053 54.840 -0.050 0.000 0.749 121 L CB -0.980 41.042 42.059 -0.062 0.000 0.893 121 L HN 0.311 nan 8.230 nan 0.000 0.432 122 A N -0.290 122.511 122.820 -0.032 0.000 2.070 122 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 122 A C 2.097 179.670 177.584 -0.018 0.000 1.159 122 A CA 1.258 53.281 52.037 -0.022 0.000 0.656 122 A CB -0.335 18.648 19.000 -0.028 0.000 0.800 122 A HN 0.589 nan 8.150 nan 0.000 0.453 123 Q N -0.779 119.008 119.800 -0.021 0.000 2.425 123 Q HA 0.110 4.449 4.340 -0.001 0.000 0.204 123 Q C -0.321 175.670 176.000 -0.013 0.000 0.933 123 Q CA 0.273 56.065 55.803 -0.018 0.000 0.939 123 Q CB -0.011 28.712 28.738 -0.024 0.000 1.044 123 Q HN 0.601 nan 8.270 nan 0.000 0.513 124 K N 0.804 121.198 120.400 -0.010 0.000 3.035 124 K HA -0.173 4.147 4.320 -0.001 0.000 0.262 124 K C -0.621 175.976 176.600 -0.005 0.000 1.024 124 K CA 0.676 56.963 56.287 -0.000 0.000 0.748 124 K CB -1.632 30.871 32.500 0.006 0.000 1.247 124 K HN 0.154 nan 8.250 nan 0.000 0.482 125 S N -1.035 114.655 115.700 -0.017 0.000 2.570 125 S HA 0.676 5.146 4.470 -0.001 0.000 0.286 125 S C -0.875 173.703 174.600 -0.038 0.000 1.143 125 S CA -0.014 58.172 58.200 -0.024 0.000 0.921 125 S CB 1.978 65.163 63.200 -0.025 0.000 1.108 125 S HN 0.656 nan 8.310 nan 0.000 0.456 126 G N 2.598 111.372 108.800 -0.043 0.000 2.547 126 G HA2 0.519 4.478 3.960 -0.001 0.000 0.291 126 G HA3 0.519 4.478 3.960 -0.001 0.000 0.291 126 G C -2.226 172.637 174.900 -0.061 0.000 1.471 126 G CA -0.607 44.458 45.100 -0.058 0.000 0.798 126 G HN 0.676 nan 8.290 nan 0.000 0.504 127 N N -0.176 118.479 118.700 -0.076 0.000 2.454 127 N HA 0.524 5.263 4.740 -0.001 0.000 0.291 127 N C -1.344 174.122 175.510 -0.072 0.000 1.079 127 N CA -0.568 52.434 53.050 -0.080 0.000 0.893 127 N CB 1.526 39.947 38.487 -0.111 0.000 1.512 127 N HN 0.469 nan 8.380 nan 0.000 0.497 128 I N 4.179 124.723 120.570 -0.043 0.000 2.382 128 I HA 0.453 4.623 4.170 -0.001 0.000 0.286 128 I C -0.264 175.860 176.117 0.011 0.000 1.002 128 I CA -0.621 60.674 61.300 -0.009 0.000 1.135 128 I CB 1.328 39.331 38.000 0.004 0.000 1.288 128 I HN 0.384 nan 8.210 nan 0.000 0.448 129 I N 6.431 127.029 120.570 0.045 0.000 2.378 129 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 129 I C -0.471 175.802 176.117 0.261 0.000 0.992 129 I CA -0.543 60.800 61.300 0.073 0.000 1.154 129 I CB 1.156 39.084 38.000 -0.120 0.000 1.315 129 I HN 0.494 nan 8.210 nan 0.000 0.448 130 N N 6.803 125.625 118.700 0.202 0.000 2.321 130 N HA 0.443 5.183 4.740 -0.001 0.000 0.299 130 N C -0.799 174.841 175.510 0.215 0.000 1.048 130 N CA -0.724 52.445 53.050 0.199 0.000 0.836 130 N CB 2.099 40.648 38.487 0.105 0.000 1.269 130 N HN 0.381 nan 8.380 nan 0.000 0.486 131 M N 1.246 120.964 119.600 0.196 0.000 2.156 131 M HA 0.170 4.649 4.480 -0.001 0.000 0.345 131 M C 0.877 177.220 176.300 0.072 0.000 1.398 131 M CA 0.197 55.593 55.300 0.160 0.000 1.148 131 M CB 0.092 32.746 32.600 0.090 0.000 1.663 131 M HN 0.506 nan 8.290 nan 0.000 0.464 132 S N 2.410 118.147 115.700 0.061 0.000 2.589 132 S HA 0.749 5.218 4.470 -0.001 0.000 0.272 132 S C -0.281 174.323 174.600 0.007 0.000 1.096 132 S CA -0.390 57.809 58.200 -0.003 0.000 0.985 132 S CB 1.398 64.593 63.200 -0.008 0.000 1.278 132 S HN 0.740 nan 8.310 nan 0.000 0.528 133 S N -1.260 114.429 115.700 -0.018 0.000 2.567 133 S HA 0.317 4.786 4.470 -0.001 0.000 0.270 133 S C 0.527 175.123 174.600 -0.007 0.000 1.152 133 S CA -0.061 58.163 58.200 0.041 0.000 0.835 133 S CB 0.830 64.084 63.200 0.089 0.000 1.115 133 S HN 1.267 nan 8.310 nan 0.000 0.459 134 V N 1.032 120.947 119.914 0.002 0.000 2.759 134 V HA 0.345 4.465 4.120 -0.001 0.000 0.256 134 V C 1.113 177.080 176.094 -0.212 0.000 1.080 134 V CA 1.470 63.686 62.300 -0.140 0.000 1.101 134 V CB -1.358 30.314 31.823 -0.252 0.000 0.698 134 V HN 1.076 nan 8.190 nan 0.000 0.477 135 A N 1.105 123.863 122.820 -0.103 0.000 2.539 135 A HA 0.665 4.985 4.320 -0.001 0.000 0.306 135 A C 0.612 178.148 177.584 -0.079 0.000 1.392 135 A CA 0.698 52.713 52.037 -0.036 0.000 1.060 135 A CB -0.719 18.411 19.000 0.217 0.000 1.134 135 A HN 1.382 nan 8.150 nan 0.000 0.542 136 S N 0.175 115.820 115.700 -0.092 0.000 2.862 136 S HA 0.138 4.607 4.470 -0.001 0.000 0.287 136 S C 0.884 175.441 174.600 -0.072 0.000 1.239 136 S CA 0.313 58.454 58.200 -0.100 0.000 1.307 136 S CB -0.532 62.602 63.200 -0.111 0.000 1.317 136 S HN 1.381 nan 8.310 nan 0.000 0.423 137 S N 0.444 116.107 115.700 -0.061 0.000 2.515 137 S HA 0.076 4.546 4.470 -0.001 0.000 0.231 137 S C 1.746 176.312 174.600 -0.056 0.000 0.987 137 S CA 0.930 59.102 58.200 -0.046 0.000 0.936 137 S CB -0.675 62.505 63.200 -0.034 0.000 0.766 137 S HN 0.789 nan 8.310 nan 0.000 0.528 138 V N 2.205 122.074 119.914 -0.075 0.000 2.237 138 V HA -0.035 4.084 4.120 -0.001 0.000 0.245 138 V C 1.104 177.131 176.094 -0.111 0.000 1.046 138 V CA 1.840 64.088 62.300 -0.087 0.000 1.007 138 V CB -0.770 30.994 31.823 -0.098 0.000 0.638 138 V HN 0.827 nan 8.190 nan 0.000 0.445 139 K N -0.781 119.528 120.400 -0.151 0.000 2.533 139 K HA 0.604 4.924 4.320 -0.001 0.000 0.272 139 K C -0.382 176.135 176.600 -0.139 0.000 0.985 139 K CA -0.505 55.684 56.287 -0.163 0.000 0.876 139 K CB 1.784 34.130 32.500 -0.257 0.000 1.452 139 K HN 0.102 nan 8.250 nan 0.000 0.439 140 G N 0.782 109.525 108.800 -0.096 0.000 2.353 140 G HA2 0.504 4.464 3.960 -0.001 0.000 0.284 140 G HA3 0.504 4.464 3.960 -0.001 0.000 0.284 140 G C -0.995 173.883 174.900 -0.037 0.000 1.172 140 G CA -0.624 44.450 45.100 -0.043 0.000 0.854 140 G HN 0.277 nan 8.290 nan 0.000 0.485 141 V N 2.881 122.806 119.914 0.018 0.000 2.656 141 V HA 0.424 4.543 4.120 -0.001 0.000 0.307 141 V C 0.502 176.669 176.094 0.121 0.000 1.051 141 V CA -0.837 61.530 62.300 0.111 0.000 0.893 141 V CB 1.826 33.748 31.823 0.164 0.000 0.999 141 V HN 0.882 nan 8.190 nan 0.000 0.426 142 V N 2.690 122.679 119.914 0.125 0.000 2.811 142 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 142 V C 0.794 176.908 176.094 0.033 0.000 1.063 142 V CA -0.420 61.920 62.300 0.067 0.000 1.088 142 V CB 0.434 32.286 31.823 0.048 0.000 0.982 142 V HN 1.003 nan 8.190 nan 0.000 0.485 143 N N 1.929 120.611 118.700 -0.031 0.000 2.741 143 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 143 N C 0.167 175.606 175.510 -0.118 0.000 1.115 143 N CA 1.113 54.059 53.050 -0.173 0.000 0.724 143 N CB -0.715 37.565 38.487 -0.346 0.000 1.090 143 N HN 0.852 nan 8.380 nan 0.000 0.558 144 R N -0.721 119.803 120.500 0.040 0.000 2.688 144 R HA 0.203 4.542 4.340 -0.001 0.000 0.396 144 R C 1.209 177.625 176.300 0.193 0.000 1.081 144 R CA -0.362 55.822 56.100 0.140 0.000 1.093 144 R CB -0.610 29.824 30.300 0.223 0.000 1.338 144 R HN 0.328 nan 8.270 nan 0.000 0.613 145 C N -0.385 119.025 119.300 0.183 0.000 2.440 145 C HA -0.093 4.367 4.460 -0.001 0.000 0.282 145 C C 2.471 177.602 174.990 0.234 0.000 1.223 145 C CA 1.421 60.566 59.018 0.212 0.000 1.744 145 C CB -0.648 27.234 27.740 0.236 0.000 2.061 145 C HN 0.425 nan 8.230 nan 0.000 0.456 146 V N -0.217 119.851 119.914 0.256 0.000 2.427 146 V HA -0.135 3.984 4.120 -0.001 0.000 0.248 146 V C 2.065 178.160 176.094 0.002 0.000 1.051 146 V CA 2.402 64.709 62.300 0.012 0.000 1.048 146 V CB -1.011 30.750 31.823 -0.102 0.000 0.666 146 V HN 0.745 nan 8.190 nan 0.000 0.456 147 Y N 1.304 121.621 120.300 0.028 0.000 2.097 147 Y HA -0.241 4.308 4.550 -0.001 0.000 0.282 147 Y C 2.790 178.687 175.900 -0.004 0.000 1.152 147 Y CA 2.284 60.392 58.100 0.014 0.000 1.136 147 Y CB -0.629 37.852 38.460 0.036 0.000 0.975 147 Y HN 0.333 nan 8.280 nan 0.000 0.498 148 S N -0.763 114.961 115.700 0.039 0.000 2.382 148 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 148 S C 1.920 176.465 174.600 -0.092 0.000 1.027 148 S CA 1.644 59.808 58.200 -0.060 0.000 0.991 148 S CB -0.663 62.562 63.200 0.041 0.000 0.823 148 S HN 0.586 nan 8.310 nan 0.000 0.469 149 T N 2.198 116.722 114.554 -0.051 0.000 2.684 149 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 149 T C 2.426 177.043 174.700 -0.139 0.000 1.036 149 T CA 1.928 63.993 62.100 -0.059 0.000 1.148 149 T CB -0.892 67.954 68.868 -0.036 0.000 0.863 149 T HN 0.776 nan 8.240 nan 0.000 0.436 150 T N 0.554 114.982 114.554 -0.211 0.000 2.821 150 T HA -0.022 4.328 4.350 -0.001 0.000 0.267 150 T C 1.912 176.495 174.700 -0.195 0.000 1.046 150 T CA 0.668 62.644 62.100 -0.206 0.000 1.139 150 T CB -0.146 68.602 68.868 -0.201 0.000 0.871 150 T HN 0.109 nan 8.240 nan 0.000 0.454 151 K N 1.641 121.870 120.400 -0.285 0.000 2.217 151 K HA 0.337 4.656 4.320 -0.001 0.000 0.202 151 K C 2.660 179.169 176.600 -0.152 0.000 1.051 151 K CA 1.111 57.239 56.287 -0.266 0.000 0.952 151 K CB -1.059 31.178 32.500 -0.438 0.000 0.736 151 K HN 0.528 nan 8.250 nan 0.000 0.453 152 A N 1.662 124.406 122.820 -0.126 0.000 1.883 152 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 152 A C 2.433 179.983 177.584 -0.055 0.000 1.186 152 A CA 2.231 54.224 52.037 -0.073 0.000 0.624 152 A CB -0.729 18.241 19.000 -0.051 0.000 0.822 152 A HN 0.276 nan 8.150 nan 0.000 0.444 153 A N -0.560 122.222 122.820 -0.063 0.000 1.940 153 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 153 A C 2.225 179.789 177.584 -0.033 0.000 1.176 153 A CA 1.907 53.917 52.037 -0.045 0.000 0.631 153 A CB -1.023 17.941 19.000 -0.060 0.000 0.814 153 A HN 0.445 nan 8.150 nan 0.000 0.446 154 V N 0.256 120.143 119.914 -0.045 0.000 2.332 154 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 154 V C 2.405 178.495 176.094 -0.005 0.000 1.055 154 V CA 2.153 64.441 62.300 -0.021 0.000 1.038 154 V CB -0.720 31.084 31.823 -0.031 0.000 0.651 154 V HN 0.600 nan 8.190 nan 0.000 0.450 155 I N 0.622 121.182 120.570 -0.017 0.000 2.226 155 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 155 I C 2.618 178.736 176.117 0.001 0.000 1.100 155 I CA 1.586 62.882 61.300 -0.006 0.000 1.374 155 I CB -0.991 36.999 38.000 -0.016 0.000 1.057 155 I HN 0.401 nan 8.210 nan 0.000 0.413 156 G N 1.317 110.115 108.800 -0.004 0.000 2.446 156 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 156 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 156 G C 1.652 176.561 174.900 0.015 0.000 1.168 156 G CA 0.803 45.904 45.100 0.002 0.000 0.771 156 G HN 0.268 nan 8.290 nan 0.000 0.551 157 L N 0.949 122.185 121.223 0.021 0.000 2.027 157 L HA 0.020 4.359 4.340 -0.001 0.000 0.206 157 L C 2.921 179.824 176.870 0.056 0.000 1.074 157 L CA 2.638 57.504 54.840 0.044 0.000 0.745 157 L CB -1.086 41.003 42.059 0.050 0.000 0.898 157 L HN 0.201 nan 8.230 nan 0.000 0.433 158 T N -0.114 114.466 114.554 0.044 0.000 2.635 158 T HA -0.251 4.099 4.350 -0.001 0.000 0.267 158 T C 1.901 176.626 174.700 0.042 0.000 1.040 158 T CA 2.064 64.191 62.100 0.045 0.000 1.156 158 T CB -0.237 68.652 68.868 0.034 0.000 0.863 158 T HN 0.357 nan 8.240 nan 0.000 0.430 159 K N 0.686 121.103 120.400 0.028 0.000 2.155 159 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 159 K C 2.784 179.398 176.600 0.022 0.000 1.052 159 K CA 0.954 57.252 56.287 0.018 0.000 0.948 159 K CB -0.242 32.262 32.500 0.006 0.000 0.728 159 K HN 0.217 nan 8.250 nan 0.000 0.448 160 S N 0.856 116.575 115.700 0.032 0.000 2.351 160 S HA -0.145 4.325 4.470 -0.001 0.000 0.220 160 S C 2.042 176.687 174.600 0.075 0.000 1.035 160 S CA 1.480 59.703 58.200 0.038 0.000 1.031 160 S CB -0.237 62.995 63.200 0.052 0.000 0.928 160 S HN 0.073 nan 8.310 nan 0.000 0.433 161 V N 2.294 122.290 119.914 0.136 0.000 2.343 161 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 161 V C 2.908 179.142 176.094 0.232 0.000 1.051 161 V CA 1.785 64.242 62.300 0.261 0.000 1.036 161 V CB -1.468 30.473 31.823 0.197 0.000 0.654 161 V HN 0.638 nan 8.190 nan 0.000 0.451 162 A N 0.029 122.916 122.820 0.112 0.000 1.902 162 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 162 A C 2.407 180.010 177.584 0.033 0.000 1.181 162 A CA 2.185 54.263 52.037 0.068 0.000 0.623 162 A CB -0.748 18.267 19.000 0.025 0.000 0.818 162 A HN 0.573 nan 8.150 nan 0.000 0.443 163 A N -0.538 122.281 122.820 -0.001 0.000 1.929 163 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 163 A C 1.798 179.310 177.584 -0.119 0.000 1.176 163 A CA 1.704 53.711 52.037 -0.050 0.000 0.628 163 A CB -0.441 18.529 19.000 -0.050 0.000 0.816 163 A HN 0.428 nan 8.150 nan 0.000 0.444 164 D N -1.356 118.930 120.400 -0.190 0.000 2.224 164 D HA -0.018 4.621 4.640 -0.001 0.000 0.205 164 D C 0.377 176.211 176.300 -0.777 0.000 0.965 164 D CA 1.066 54.727 54.000 -0.565 0.000 0.852 164 D CB -0.065 40.231 40.800 -0.839 0.000 0.947 164 D HN 0.496 nan 8.370 nan 0.000 0.494 165 F N -0.446 119.497 119.950 -0.011 0.000 2.772 165 F HA 0.313 4.840 4.527 -0.001 0.000 0.316 165 F C 1.584 177.372 175.800 -0.020 0.000 1.114 165 F CA -0.534 57.458 58.000 -0.013 0.000 1.191 165 F CB -0.029 38.967 39.000 -0.008 0.000 1.065 165 F HN -0.203 nan 8.300 nan 0.000 0.534 166 I N 0.469 121.082 120.570 0.070 0.000 2.264 166 I HA -0.287 3.883 4.170 -0.001 0.000 0.248 166 I C 1.990 178.120 176.117 0.020 0.000 1.111 166 I CA 1.702 63.018 61.300 0.026 0.000 1.382 166 I CB 0.096 38.084 38.000 -0.020 0.000 1.060 166 I HN 0.153 nan 8.210 nan 0.000 0.418 167 Q N -0.135 119.674 119.800 0.015 0.000 2.451 167 Q HA -0.096 4.243 4.340 -0.001 0.000 0.206 167 Q C 0.934 176.956 176.000 0.036 0.000 0.947 167 Q CA 0.604 56.415 55.803 0.013 0.000 0.937 167 Q CB 0.156 28.893 28.738 -0.002 0.000 1.025 167 Q HN 0.572 nan 8.270 nan 0.000 0.511 168 Q N -0.573 119.271 119.800 0.072 0.000 2.175 168 Q HA 0.291 4.630 4.340 -0.001 0.000 0.225 168 Q C 0.502 176.538 176.000 0.059 0.000 0.837 168 Q CA 0.412 56.263 55.803 0.080 0.000 1.032 168 Q CB 0.888 29.712 28.738 0.143 0.000 1.137 168 Q HN 0.428 nan 8.270 nan 0.000 0.483 169 G N 0.216 109.042 108.800 0.043 0.000 2.136 169 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 169 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 169 G C -0.125 174.784 174.900 0.014 0.000 0.989 169 G CA -0.257 44.855 45.100 0.021 0.000 0.682 169 G HN 0.251 nan 8.290 nan 0.000 0.522 170 I N 1.155 121.749 120.570 0.040 0.000 2.385 170 I HA 0.504 4.673 4.170 -0.001 0.000 0.294 170 I C 0.912 177.042 176.117 0.022 0.000 0.988 170 I CA -0.922 60.395 61.300 0.028 0.000 1.265 170 I CB 1.151 39.186 38.000 0.058 0.000 1.388 170 I HN 0.413 nan 8.210 nan 0.000 0.480 171 R N 4.332 124.827 120.500 -0.008 0.000 2.778 171 R HA 0.834 5.173 4.340 -0.001 0.000 0.277 171 R C -1.237 175.056 176.300 -0.012 0.000 0.977 171 R CA -0.634 55.455 56.100 -0.018 0.000 0.950 171 R CB 1.914 32.186 30.300 -0.046 0.000 1.165 171 R HN 0.562 nan 8.270 nan 0.000 0.474 172 C N 1.992 121.290 119.300 -0.003 0.000 2.716 172 C HA 0.561 5.021 4.460 -0.001 0.000 0.366 172 C C -1.577 173.416 174.990 0.005 0.000 1.073 172 C CA -0.392 58.631 59.018 0.009 0.000 1.260 172 C CB 1.009 28.773 27.740 0.039 0.000 1.755 172 C HN 0.984 nan 8.230 nan 0.000 0.475 173 N N 2.497 121.200 118.700 0.004 0.000 2.455 173 N HA 0.742 5.481 4.740 -0.001 0.000 0.278 173 N C -0.917 174.611 175.510 0.030 0.000 1.291 173 N CA -0.190 52.866 53.050 0.010 0.000 0.780 173 N CB 2.006 40.491 38.487 -0.004 0.000 1.520 173 N HN 0.900 nan 8.380 nan 0.000 0.486 174 C N -1.395 117.928 119.300 0.038 0.000 2.848 174 C HA 0.815 5.275 4.460 -0.001 0.000 0.317 174 C C -0.197 174.831 174.990 0.063 0.000 1.260 174 C CA -0.718 58.336 59.018 0.060 0.000 1.656 174 C CB 0.744 28.516 27.740 0.054 0.000 2.174 174 C HN 0.378 nan 8.230 nan 0.000 0.479 175 V N 0.891 120.860 119.914 0.091 0.000 2.459 175 V HA 0.454 4.573 4.120 -0.001 0.000 0.295 175 V C -0.257 175.890 176.094 0.088 0.000 1.029 175 V CA -0.127 62.230 62.300 0.095 0.000 0.874 175 V CB 1.311 33.211 31.823 0.129 0.000 0.985 175 V HN 1.118 nan 8.190 nan 0.000 0.438 176 C N 6.977 126.322 119.300 0.075 0.000 2.621 176 C HA 0.433 4.892 4.460 -0.001 0.000 0.272 176 C C -2.403 172.642 174.990 0.092 0.000 1.119 176 C CA -1.340 57.717 59.018 0.065 0.000 1.593 176 C CB 0.150 27.909 27.740 0.031 0.000 1.749 176 C HN 0.636 nan 8.230 nan 0.000 0.420 177 P HA 0.313 nan 4.420 nan 0.000 0.274 177 P C 0.572 178.010 177.300 0.229 0.000 1.237 177 P CA 0.441 63.631 63.100 0.151 0.000 0.793 177 P CB 0.816 32.595 31.700 0.132 0.000 0.977 178 G N 0.543 109.515 108.800 0.287 0.000 2.873 178 G HA2 0.188 4.147 3.960 -0.001 0.000 0.170 178 G HA3 0.188 4.147 3.960 -0.001 0.000 0.170 178 G C -0.602 174.436 174.900 0.230 0.000 1.608 178 G CA -0.194 45.191 45.100 0.475 0.000 1.084 178 G HN 0.437 nan 8.290 nan 0.000 0.563 179 T N 0.463 115.043 114.554 0.042 0.000 2.794 179 T HA 0.458 4.808 4.350 -0.001 0.000 0.296 179 T C -0.269 174.352 174.700 -0.131 0.000 0.949 179 T CA -0.121 61.862 62.100 -0.195 0.000 1.101 179 T CB 1.356 69.990 68.868 -0.390 0.000 0.905 179 T HN 0.253 nan 8.240 nan 0.000 0.516 180 V N 2.930 122.727 119.914 -0.195 0.000 2.495 180 V HA 0.286 4.406 4.120 -0.001 0.000 0.298 180 V C 0.088 176.063 176.094 -0.199 0.000 1.031 180 V CA -1.063 61.173 62.300 -0.106 0.000 0.871 180 V CB 1.950 33.745 31.823 -0.046 0.000 0.988 180 V HN 0.774 nan 8.190 nan 0.000 0.432 181 D N 4.047 124.405 120.400 -0.069 0.000 2.416 181 D HA 0.275 4.914 4.640 -0.001 0.000 0.240 181 D C 0.335 176.595 176.300 -0.066 0.000 1.250 181 D CA 0.299 54.272 54.000 -0.045 0.000 0.967 181 D CB 0.381 41.257 40.800 0.127 0.000 1.059 181 D HN 0.839 nan 8.370 nan 0.000 0.512 182 T N 0.502 114.981 114.554 -0.124 0.000 2.907 182 T HA 0.531 4.880 4.350 -0.001 0.000 0.290 182 T C -2.030 172.612 174.700 -0.096 0.000 1.066 182 T CA -1.727 60.316 62.100 -0.095 0.000 1.012 182 T CB 1.869 70.678 68.868 -0.099 0.000 1.184 182 T HN -0.146 nan 8.240 nan 0.000 0.522 183 P HA -0.055 nan 4.420 nan 0.000 0.218 183 P C 1.836 179.095 177.300 -0.069 0.000 1.149 183 P CA 1.243 64.310 63.100 -0.055 0.000 0.817 183 P CB -0.044 31.636 31.700 -0.033 0.000 0.785 184 S N -0.851 114.801 115.700 -0.080 0.000 2.406 184 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 184 S C 1.887 176.391 174.600 -0.161 0.000 1.020 184 S CA 0.670 58.816 58.200 -0.090 0.000 0.965 184 S CB -1.522 61.634 63.200 -0.073 0.000 0.798 184 S HN 0.000 nan 8.310 nan 0.000 0.488 185 L N 1.618 122.705 121.223 -0.227 0.000 2.046 185 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 185 L C 2.670 179.370 176.870 -0.284 0.000 1.077 185 L CA 1.808 56.427 54.840 -0.367 0.000 0.747 185 L CB -0.804 40.951 42.059 -0.507 0.000 0.896 185 L HN 0.187 nan 8.230 nan 0.000 0.432 186 Q N -0.018 119.675 119.800 -0.177 0.000 2.096 186 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 186 Q C 2.160 178.119 176.000 -0.068 0.000 0.982 186 Q CA 2.034 57.779 55.803 -0.095 0.000 0.850 186 Q CB -0.315 28.390 28.738 -0.054 0.000 0.901 186 Q HN 0.677 nan 8.270 nan 0.000 0.422 187 E N 0.263 120.421 120.200 -0.070 0.000 2.051 187 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 187 E C 2.174 178.744 176.600 -0.051 0.000 0.991 187 E CA 0.821 57.193 56.400 -0.045 0.000 0.799 187 E CB -0.067 29.616 29.700 -0.029 0.000 0.748 187 E HN 0.264 nan 8.360 nan 0.000 0.449 188 R N 0.430 120.880 120.500 -0.083 0.000 2.083 188 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 188 R C 2.454 178.765 176.300 0.018 0.000 1.137 188 R CA 1.319 57.386 56.100 -0.055 0.000 0.951 188 R CB -0.539 29.716 30.300 -0.075 0.000 0.851 188 R HN 0.222 nan 8.270 nan 0.000 0.434 189 I N 0.794 121.386 120.570 0.037 0.000 2.163 189 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 189 I C 2.718 178.855 176.117 0.032 0.000 1.085 189 I CA 1.471 62.832 61.300 0.102 0.000 1.347 189 I CB -0.258 37.792 38.000 0.083 0.000 1.044 189 I HN 0.153 nan 8.210 nan 0.000 0.408 190 Q N 1.153 120.955 119.800 0.003 0.000 2.224 190 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 190 Q C 1.990 177.977 176.000 -0.021 0.000 0.970 190 Q CA 1.810 57.609 55.803 -0.006 0.000 0.865 190 Q CB -0.215 28.517 28.738 -0.009 0.000 0.922 190 Q HN 0.498 nan 8.270 nan 0.000 0.445 191 A N 0.151 122.950 122.820 -0.035 0.000 2.066 191 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 191 A C 0.692 178.227 177.584 -0.081 0.000 1.157 191 A CA 0.237 52.241 52.037 -0.055 0.000 0.670 191 A CB -0.208 18.751 19.000 -0.067 0.000 0.804 191 A HN 0.136 nan 8.150 nan 0.000 0.453 192 R N -0.942 119.506 120.500 -0.087 0.000 2.774 192 R HA 0.240 4.579 4.340 -0.001 0.000 0.269 192 R C 1.639 177.901 176.300 -0.063 0.000 1.068 192 R CA 0.018 56.055 56.100 -0.105 0.000 1.180 192 R CB -0.696 29.543 30.300 -0.101 0.000 1.077 192 R HN 0.175 nan 8.270 nan 0.000 0.513 193 G N 0.828 109.592 108.800 -0.060 0.000 2.446 193 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 193 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 193 G C 0.540 175.424 174.900 -0.028 0.000 1.168 193 G CA 0.648 45.726 45.100 -0.038 0.000 0.771 193 G HN 0.465 nan 8.290 nan 0.000 0.551 194 N N 0.126 118.808 118.700 -0.029 0.000 2.626 194 N HA 0.329 5.068 4.740 -0.001 0.000 0.249 194 N C -2.012 173.490 175.510 -0.014 0.000 1.021 194 N CA -1.998 51.041 53.050 -0.019 0.000 0.886 194 N CB 2.188 40.666 38.487 -0.016 0.000 1.149 194 N HN -0.137 nan 8.380 nan 0.000 0.517 195 P HA -0.088 nan 4.420 nan 0.000 0.218 195 P C 1.050 178.367 177.300 0.029 0.000 1.149 195 P CA 0.846 63.955 63.100 0.014 0.000 0.817 195 P CB 0.641 32.349 31.700 0.013 0.000 0.785 196 E N 0.754 120.964 120.200 0.017 0.000 2.049 196 E HA -0.257 4.093 4.350 -0.001 0.000 0.198 196 E C 2.283 178.894 176.600 0.019 0.000 1.007 196 E CA 2.434 58.845 56.400 0.018 0.000 0.809 196 E CB -1.013 28.691 29.700 0.006 0.000 0.749 196 E HN 0.261 nan 8.360 nan 0.000 0.450 197 E N 0.028 120.230 120.200 0.004 0.000 2.208 197 E HA 0.063 4.413 4.350 -0.001 0.000 0.193 197 E C 2.036 178.628 176.600 -0.012 0.000 0.988 197 E CA 1.295 57.691 56.400 -0.006 0.000 0.828 197 E CB -0.889 28.800 29.700 -0.017 0.000 0.763 197 E HN 0.461 nan 8.360 nan 0.000 0.478 198 A N 0.620 123.436 122.820 -0.006 0.000 1.930 198 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 198 A C 2.308 179.947 177.584 0.092 0.000 1.175 198 A CA 1.611 53.635 52.037 -0.023 0.000 0.627 198 A CB -0.347 18.653 19.000 0.001 0.000 0.815 198 A HN 0.397 nan 8.150 nan 0.000 0.443 199 R N -0.143 120.458 120.500 0.168 0.000 2.091 199 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 199 R C 1.594 178.034 176.300 0.233 0.000 1.136 199 R CA 1.757 58.025 56.100 0.280 0.000 0.959 199 R CB -0.304 30.103 30.300 0.178 0.000 0.856 199 R HN 0.567 nan 8.270 nan 0.000 0.437 200 N N 0.899 119.657 118.700 0.097 0.000 2.188 200 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 200 N C 1.155 176.679 175.510 0.024 0.000 1.018 200 N CA 1.280 54.356 53.050 0.044 0.000 0.858 200 N CB -0.419 38.073 38.487 0.008 0.000 0.989 200 N HN 0.247 nan 8.380 nan 0.000 0.426 201 D N 0.353 120.733 120.400 -0.033 0.000 2.117 201 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 201 D C 1.718 177.958 176.300 -0.100 0.000 0.987 201 D CA 0.733 54.662 54.000 -0.119 0.000 0.829 201 D CB -0.479 40.167 40.800 -0.256 0.000 0.961 201 D HN 0.191 nan 8.370 nan 0.000 0.460 202 F N 0.699 120.659 119.950 0.016 0.000 2.186 202 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 202 F C 2.387 178.260 175.800 0.121 0.000 1.090 202 F CA 0.487 58.489 58.000 0.005 0.000 1.307 202 F CB -0.510 38.489 39.000 -0.002 0.000 1.019 202 F HN -0.065 nan 8.300 nan 0.000 0.489 203 L N -0.047 121.373 121.223 0.329 0.000 2.141 203 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 203 L C 2.751 179.631 176.870 0.017 0.000 1.094 203 L CA 1.434 56.346 54.840 0.119 0.000 0.763 203 L CB -0.958 41.073 42.059 -0.046 0.000 0.908 203 L HN 0.142 nan 8.230 nan 0.000 0.437 204 K N 0.604 121.006 120.400 0.003 0.000 2.147 204 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 204 K C 2.043 178.612 176.600 -0.053 0.000 1.049 204 K CA 1.401 57.674 56.287 -0.022 0.000 0.936 204 K CB -0.801 31.687 32.500 -0.019 0.000 0.722 204 K HN 0.367 nan 8.250 nan 0.000 0.446 205 R N 0.159 120.570 120.500 -0.147 0.000 2.139 205 R HA -0.075 4.265 4.340 -0.001 0.000 0.243 205 R C 0.424 176.596 176.300 -0.213 0.000 1.145 205 R CA 1.099 56.966 56.100 -0.388 0.000 0.976 205 R CB 0.037 29.772 30.300 -0.942 0.000 0.866 205 R HN 0.419 nan 8.270 nan 0.000 0.449 206 Q N 0.447 120.188 119.800 -0.098 0.000 2.425 206 Q HA 0.159 4.498 4.340 -0.001 0.000 0.254 206 Q C -0.047 175.948 176.000 -0.008 0.000 1.032 206 Q CA -0.028 55.757 55.803 -0.030 0.000 0.798 206 Q CB 1.810 30.554 28.738 0.009 0.000 1.210 206 Q HN 0.128 nan 8.270 nan 0.000 0.491 207 K N 0.113 120.527 120.400 0.024 0.000 2.362 207 K HA -0.079 4.240 4.320 -0.001 0.000 0.200 207 K C 1.520 178.124 176.600 0.007 0.000 1.046 207 K CA 1.459 57.759 56.287 0.021 0.000 0.952 207 K CB 0.251 32.777 32.500 0.044 0.000 0.753 207 K HN 0.547 nan 8.250 nan 0.000 0.466 208 T N -2.631 111.927 114.554 0.006 0.000 3.148 208 T HA 0.111 4.460 4.350 -0.001 0.000 0.253 208 T C 1.348 176.025 174.700 -0.038 0.000 1.134 208 T CA 0.461 62.556 62.100 -0.007 0.000 1.051 208 T CB 0.133 69.003 68.868 0.004 0.000 0.959 208 T HN 0.320 nan 8.240 nan 0.000 0.525 209 G N 2.123 110.887 108.800 -0.060 0.000 2.143 209 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 209 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 209 G C 0.013 174.805 174.900 -0.179 0.000 0.991 209 G CA 0.239 45.276 45.100 -0.105 0.000 0.689 209 G HN 1.042 nan 8.290 nan 0.000 0.522 210 R N -1.804 118.589 120.500 -0.178 0.000 2.764 210 R HA 0.789 5.129 4.340 -0.001 0.000 0.270 210 R C -0.787 175.408 176.300 -0.175 0.000 1.014 210 R CA -1.193 54.746 56.100 -0.268 0.000 0.904 210 R CB 0.776 30.988 30.300 -0.147 0.000 1.236 210 R HN 0.038 nan 8.270 nan 0.000 0.466 211 F N 0.673 120.594 119.950 -0.049 0.000 2.370 211 F HA 0.604 5.131 4.527 -0.001 0.000 0.319 211 F C 1.029 176.807 175.800 -0.037 0.000 1.129 211 F CA -0.833 57.130 58.000 -0.061 0.000 1.109 211 F CB 0.839 39.785 39.000 -0.091 0.000 1.262 211 F HN 0.796 nan 8.300 nan 0.000 0.534 212 A N 0.445 123.379 122.820 0.189 0.000 2.386 212 A HA 0.493 4.813 4.320 -0.001 0.000 0.248 212 A C 0.249 177.885 177.584 0.087 0.000 1.082 212 A CA -0.155 51.944 52.037 0.103 0.000 0.789 212 A CB -0.308 18.742 19.000 0.083 0.000 1.025 212 A HN 0.816 nan 8.150 nan 0.000 0.490 213 T N -1.254 113.332 114.554 0.054 0.000 2.899 213 T HA 0.520 4.870 4.350 -0.001 0.000 0.284 213 T C 1.204 175.916 174.700 0.020 0.000 1.004 213 T CA -0.077 62.044 62.100 0.034 0.000 1.043 213 T CB 1.362 70.243 68.868 0.022 0.000 1.013 213 T HN 1.201 nan 8.240 nan 0.000 0.518 214 A N 1.029 123.852 122.820 0.005 0.000 1.972 214 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 214 A C 2.138 179.716 177.584 -0.010 0.000 1.169 214 A CA 1.580 53.613 52.037 -0.006 0.000 0.635 214 A CB -1.005 17.981 19.000 -0.023 0.000 0.810 214 A HN 0.920 nan 8.150 nan 0.000 0.446 215 E N 0.185 120.378 120.200 -0.012 0.000 2.118 215 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 215 E C 1.929 178.526 176.600 -0.005 0.000 0.992 215 E CA 1.580 57.969 56.400 -0.017 0.000 0.804 215 E CB -0.220 29.473 29.700 -0.011 0.000 0.741 215 E HN 0.766 nan 8.360 nan 0.000 0.458 216 E N -0.058 120.148 120.200 0.010 0.000 2.047 216 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 216 E C 1.973 178.589 176.600 0.027 0.000 0.987 216 E CA 0.841 57.253 56.400 0.020 0.000 0.799 216 E CB -0.065 29.651 29.700 0.028 0.000 0.752 216 E HN 0.199 nan 8.360 nan 0.000 0.449 217 I N 1.332 121.922 120.570 0.034 0.000 2.208 217 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 217 I C 2.555 178.693 176.117 0.035 0.000 1.097 217 I CA 1.284 62.614 61.300 0.050 0.000 1.363 217 I CB -1.613 36.427 38.000 0.066 0.000 1.051 217 I HN 0.032 nan 8.210 nan 0.000 0.413 218 A N 0.788 123.608 122.820 -0.001 0.000 1.948 218 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 218 A C 2.274 179.841 177.584 -0.027 0.000 1.177 218 A CA 1.739 53.739 52.037 -0.061 0.000 0.636 218 A CB -0.465 18.463 19.000 -0.120 0.000 0.815 218 A HN 0.308 nan 8.150 nan 0.000 0.449 219 M N -1.233 118.372 119.600 0.010 0.000 2.254 219 M HA -0.012 4.468 4.480 -0.001 0.000 0.265 219 M C 2.066 178.415 176.300 0.081 0.000 1.066 219 M CA 0.900 56.227 55.300 0.044 0.000 1.123 219 M CB -1.377 31.242 32.600 0.033 0.000 1.388 219 M HN 0.463 nan 8.290 nan 0.000 0.425 220 L N 0.500 121.766 121.223 0.071 0.000 2.017 220 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 220 L C 2.392 179.333 176.870 0.118 0.000 1.073 220 L CA 1.895 56.800 54.840 0.108 0.000 0.745 220 L CB -0.943 41.166 42.059 0.083 0.000 0.894 220 L HN 0.293 nan 8.230 nan 0.000 0.432 221 C N -1.599 117.728 119.300 0.044 0.000 2.413 221 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 221 C C 2.742 177.834 174.990 0.169 0.000 1.265 221 C CA 0.862 59.874 59.018 -0.010 0.000 1.752 221 C CB -1.134 26.513 27.740 -0.155 0.000 1.998 221 C HN 0.504 nan 8.230 nan 0.000 0.489 222 V N -0.085 119.968 119.914 0.233 0.000 2.295 222 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 222 V C 2.172 178.351 176.094 0.140 0.000 1.049 222 V CA 2.362 64.816 62.300 0.257 0.000 1.024 222 V CB -0.963 30.985 31.823 0.207 0.000 0.648 222 V HN 0.596 nan 8.190 nan 0.000 0.447 223 Y N 0.675 120.997 120.300 0.036 0.000 2.128 223 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 223 Y C 2.177 178.071 175.900 -0.010 0.000 1.154 223 Y CA 1.755 59.862 58.100 0.011 0.000 1.149 223 Y CB -0.383 38.084 38.460 0.011 0.000 0.976 223 Y HN 0.151 nan 8.280 nan 0.000 0.505 224 L N -0.299 120.814 121.223 -0.184 0.000 2.141 224 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 224 L C 2.683 179.398 176.870 -0.260 0.000 1.094 224 L CA 0.989 55.660 54.840 -0.283 0.000 0.763 224 L CB -0.843 41.143 42.059 -0.121 0.000 0.908 224 L HN 0.357 nan 8.230 nan 0.000 0.437 225 A N -0.342 122.347 122.820 -0.218 0.000 2.066 225 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 225 A C 1.475 178.922 177.584 -0.229 0.000 1.157 225 A CA 0.840 52.714 52.037 -0.272 0.000 0.670 225 A CB -0.367 18.376 19.000 -0.429 0.000 0.804 225 A HN 0.460 nan 8.150 nan 0.000 0.453 226 S N -0.497 115.086 115.700 -0.196 0.000 2.632 226 S HA 0.263 4.732 4.470 -0.001 0.000 0.271 226 S C 0.129 174.634 174.600 -0.157 0.000 1.260 226 S CA -0.253 57.860 58.200 -0.145 0.000 1.010 226 S CB 0.913 64.064 63.200 -0.081 0.000 0.965 226 S HN 0.254 nan 8.310 nan 0.000 0.534 227 D N 1.029 121.368 120.400 -0.101 0.000 2.309 227 D HA -0.063 4.576 4.640 -0.001 0.000 0.212 227 D C 1.535 177.794 176.300 -0.068 0.000 0.968 227 D CA 0.895 54.848 54.000 -0.078 0.000 0.882 227 D CB -0.235 40.537 40.800 -0.046 0.000 0.918 227 D HN 0.770 nan 8.370 nan 0.000 0.503 228 E N 0.202 120.363 120.200 -0.065 0.000 2.171 228 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 228 E C 1.464 178.029 176.600 -0.058 0.000 0.997 228 E CA 1.345 57.737 56.400 -0.013 0.000 0.810 228 E CB 0.005 29.753 29.700 0.080 0.000 0.738 228 E HN 0.201 nan 8.360 nan 0.000 0.467 229 S N -0.844 114.694 115.700 -0.270 0.000 2.574 229 S HA 0.444 4.914 4.470 -0.001 0.000 0.242 229 S C 1.523 176.036 174.600 -0.145 0.000 0.982 229 S CA 0.056 58.040 58.200 -0.360 0.000 0.977 229 S CB 0.926 63.540 63.200 -0.977 0.000 0.814 229 S HN 0.244 nan 8.310 nan 0.000 0.464 230 A N 1.117 123.903 122.820 -0.057 0.000 1.948 230 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 230 A C 1.652 179.278 177.584 0.069 0.000 1.177 230 A CA 1.375 53.411 52.037 -0.002 0.000 0.636 230 A CB -1.016 18.001 19.000 0.028 0.000 0.815 230 A HN 0.689 nan 8.150 nan 0.000 0.449 231 Y N -0.321 119.956 120.300 -0.038 0.000 2.502 231 Y HA 0.236 4.785 4.550 -0.001 0.000 0.295 231 Y C 0.164 176.059 175.900 -0.008 0.000 1.193 231 Y CA -0.230 57.862 58.100 -0.013 0.000 1.295 231 Y CB 0.187 38.649 38.460 0.004 0.000 1.059 231 Y HN 0.024 nan 8.280 nan 0.000 0.514 232 V N 0.672 120.595 119.914 0.015 0.000 2.328 232 V HA 0.389 4.509 4.120 -0.001 0.000 0.278 232 V C 0.081 176.141 176.094 -0.057 0.000 1.021 232 V CA -0.315 61.978 62.300 -0.011 0.000 0.838 232 V CB 1.172 33.006 31.823 0.018 0.000 0.999 232 V HN 0.115 nan 8.190 nan 0.000 0.447 233 T N 2.860 117.372 114.554 -0.070 0.000 2.923 233 T HA 0.609 4.958 4.350 -0.001 0.000 0.311 233 T C 0.513 175.188 174.700 -0.041 0.000 1.183 233 T CA 0.636 62.701 62.100 -0.058 0.000 1.020 233 T CB 1.498 70.322 68.868 -0.073 0.000 1.165 233 T HN 1.507 nan 8.240 nan 0.000 0.482 234 G N 2.825 111.614 108.800 -0.019 0.000 2.136 234 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.242 234 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.242 234 G C -0.318 174.581 174.900 -0.002 0.000 0.989 234 G CA 0.224 45.318 45.100 -0.009 0.000 0.682 234 G HN 0.870 nan 8.290 nan 0.000 0.522 235 N N 1.245 119.948 118.700 0.004 0.000 2.362 235 N HA 0.595 5.334 4.740 -0.001 0.000 0.298 235 N C -2.862 172.659 175.510 0.020 0.000 1.048 235 N CA -1.791 51.267 53.050 0.013 0.000 0.858 235 N CB 2.609 41.110 38.487 0.024 0.000 1.218 235 N HN 0.031 nan 8.380 nan 0.000 0.488 236 P HA 0.108 nan 4.420 nan 0.000 0.288 236 P C -0.778 176.540 177.300 0.029 0.000 1.363 236 P CA -0.251 62.862 63.100 0.021 0.000 0.837 236 P CB 0.766 32.471 31.700 0.008 0.000 0.981 237 V N 5.920 125.860 119.914 0.043 0.000 2.408 237 V HA 0.139 4.258 4.120 -0.001 0.000 0.267 237 V C 0.925 177.051 176.094 0.053 0.000 1.047 237 V CA -0.428 61.904 62.300 0.054 0.000 0.937 237 V CB 0.445 32.312 31.823 0.074 0.000 0.999 237 V HN 0.401 nan 8.190 nan 0.000 0.472 238 I N 6.017 126.615 120.570 0.046 0.000 2.428 238 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 238 I C 0.085 176.239 176.117 0.062 0.000 1.019 238 I CA -0.141 61.188 61.300 0.049 0.000 1.351 238 I CB 1.285 39.307 38.000 0.036 0.000 1.412 238 I HN 0.592 nan 8.210 nan 0.000 0.513 239 I N 6.364 126.983 120.570 0.081 0.000 2.796 239 I HA 0.219 4.388 4.170 -0.001 0.000 0.277 239 I C -0.457 175.732 176.117 0.120 0.000 1.331 239 I CA -0.063 61.289 61.300 0.086 0.000 0.983 239 I CB 0.227 38.273 38.000 0.076 0.000 1.410 239 I HN 0.621 nan 8.210 nan 0.000 0.561 240 D N 3.408 123.891 120.400 0.139 0.000 2.527 240 D HA 0.200 4.839 4.640 -0.001 0.000 0.224 240 D C 1.156 177.591 176.300 0.224 0.000 1.217 240 D CA 0.424 54.556 54.000 0.221 0.000 0.819 240 D CB 0.617 41.572 40.800 0.259 0.000 1.061 240 D HN 0.578 nan 8.370 nan 0.000 0.515 241 G N 0.454 109.343 108.800 0.148 0.000 2.225 241 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.267 241 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.267 241 G C 1.218 176.200 174.900 0.137 0.000 1.024 241 G CA 0.643 45.817 45.100 0.123 0.000 0.784 241 G HN 1.427 nan 8.290 nan 0.000 0.507 242 G N -2.300 106.590 108.800 0.150 0.000 2.143 242 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.249 242 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.249 242 G C 1.141 176.176 174.900 0.224 0.000 0.981 242 G CA 1.005 46.191 45.100 0.144 0.000 0.665 242 G HN 1.433 nan 8.290 nan 0.000 0.528 243 W N 2.213 123.544 121.300 0.052 0.000 2.354 243 W HA -0.092 4.568 4.660 -0.001 0.000 0.315 243 W C 2.454 179.003 176.519 0.049 0.000 1.206 243 W CA 2.855 60.235 57.345 0.059 0.000 1.290 243 W CB -0.919 28.586 29.460 0.075 0.000 1.152 243 W HN 0.729 nan 8.180 nan 0.000 0.489 244 S N 0.586 116.312 115.700 0.042 0.000 2.603 244 S HA -0.009 4.460 4.470 -0.001 0.000 0.229 244 S C 0.858 175.450 174.600 -0.013 0.000 0.972 244 S CA 0.173 58.311 58.200 -0.103 0.000 0.935 244 S CB -0.816 62.307 63.200 -0.128 0.000 0.769 244 S HN 0.142 nan 8.310 nan 0.000 0.536 245 L N 0.000 121.255 121.223 0.053 0.000 2.949 245 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 245 L CA 0.000 54.868 54.840 0.046 0.000 0.813 245 L CB 0.000 42.098 42.059 0.065 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502