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 3e7d_1_D DATA FIRST_RESID 4 DATA SEQUENCE YIRDGQAIYD RSFAIIRAEA DLRHIPADLE KLAVRVIHAC GMVDVANDLA DATA SEQUENCE FSEGAGKAGR NALLAGAPIL CDARMVAEGI TRSRLPADNR VIYTLSDPSV DATA SEQUENCE PELAKKIGNT RSAAALDLWL PHIEGSIVAI GNAPTALFRL FELLDAGAPK DATA SEQUENCE PALIIGMPVG FVGAAESKDE LAANSRGVPY VIVRGRRGGS AMTAAAVNAL DATA SEQUENCE ASER 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.902 175.900 0.004 0.000 1.272 4 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 4 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 5 I N 2.611 123.216 120.570 0.058 0.000 2.662 5 I HA 0.364 4.535 4.170 0.001 0.000 0.285 5 I C 0.641 176.764 176.117 0.009 0.000 1.161 5 I CA -0.036 61.260 61.300 -0.007 0.000 1.415 5 I CB -0.130 37.899 38.000 0.048 0.000 1.385 5 I HN 0.804 nan 8.210 nan 0.000 0.552 6 R N 2.934 123.365 120.500 -0.115 0.000 2.393 6 R HA 0.190 4.531 4.340 0.001 0.000 0.244 6 R C -0.397 175.909 176.300 0.009 0.000 0.920 6 R CA 0.132 56.203 56.100 -0.048 0.000 1.076 6 R CB 0.397 30.604 30.300 -0.155 0.000 1.119 6 R HN 0.912 nan 8.270 nan 0.000 0.524 7 D N -0.006 120.403 120.400 0.014 0.000 2.472 7 D HA 0.157 4.798 4.640 0.001 0.000 0.234 7 D C 1.239 177.568 176.300 0.047 0.000 1.088 7 D CA -0.351 53.663 54.000 0.022 0.000 0.882 7 D CB 1.175 41.981 40.800 0.011 0.000 1.037 7 D HN 0.108 nan 8.370 nan 0.000 0.520 8 G N 2.988 111.817 108.800 0.047 0.000 2.649 8 G HA2 -0.419 3.542 3.960 0.001 0.000 0.220 8 G HA3 -0.419 3.542 3.960 0.001 0.000 0.220 8 G C 1.241 176.189 174.900 0.081 0.000 1.189 8 G CA 1.335 46.470 45.100 0.057 0.000 0.777 8 G HN 0.536 nan 8.290 nan 0.000 0.602 9 Q N 0.698 120.533 119.800 0.057 0.000 2.234 9 Q HA 0.115 4.455 4.340 0.001 0.000 0.206 9 Q C 2.525 178.616 176.000 0.153 0.000 0.980 9 Q CA 1.985 57.839 55.803 0.085 0.000 0.869 9 Q CB -0.556 28.208 28.738 0.042 0.000 0.912 9 Q HN 0.466 nan 8.270 nan 0.000 0.436 10 A N -0.580 122.303 122.820 0.106 0.000 2.021 10 A HA 0.057 4.377 4.320 0.001 0.000 0.216 10 A C 1.978 179.623 177.584 0.103 0.000 1.163 10 A CA 0.708 52.802 52.037 0.095 0.000 0.676 10 A CB -0.324 18.709 19.000 0.055 0.000 0.818 10 A HN 0.430 nan 8.150 nan 0.000 0.453 11 I N -1.844 118.792 120.570 0.111 0.000 2.439 11 I HA -0.195 3.975 4.170 0.001 0.000 0.251 11 I C 2.358 178.541 176.117 0.111 0.000 1.139 11 I CA 1.173 62.530 61.300 0.096 0.000 1.438 11 I CB -0.283 37.775 38.000 0.097 0.000 1.085 11 I HN 0.507 nan 8.210 nan 0.000 0.427 12 Y N 2.156 122.473 120.300 0.029 0.000 2.084 12 Y HA -0.293 4.258 4.550 0.001 0.000 0.279 12 Y C 2.248 178.178 175.900 0.050 0.000 1.119 12 Y CA 1.775 59.887 58.100 0.020 0.000 1.101 12 Y CB -0.463 38.067 38.460 0.118 0.000 0.989 12 Y HN 0.129 nan 8.280 nan 0.000 0.484 13 D N -0.005 120.549 120.400 0.258 0.000 2.170 13 D HA -0.266 4.375 4.640 0.001 0.000 0.193 13 D C 2.268 178.617 176.300 0.083 0.000 1.004 13 D CA 1.982 56.094 54.000 0.187 0.000 0.860 13 D CB -0.403 40.495 40.800 0.162 0.000 0.931 13 D HN 0.383 nan 8.370 nan 0.000 0.448 14 R N 0.315 120.837 120.500 0.037 0.000 2.090 14 R HA -0.005 4.335 4.340 0.001 0.000 0.228 14 R C 2.241 178.518 176.300 -0.037 0.000 1.110 14 R CA 1.160 57.267 56.100 0.011 0.000 0.973 14 R CB -0.021 30.289 30.300 0.016 0.000 0.869 14 R HN -0.066 nan 8.270 nan 0.000 0.440 15 S N 0.320 115.944 115.700 -0.127 0.000 2.353 15 S HA -0.132 4.338 4.470 0.001 0.000 0.222 15 S C 1.542 176.023 174.600 -0.199 0.000 1.035 15 S CA 1.665 59.739 58.200 -0.210 0.000 1.025 15 S CB -0.386 62.604 63.200 -0.351 0.000 0.902 15 S HN 0.329 nan 8.310 nan 0.000 0.440 16 F N 1.760 121.642 119.950 -0.114 0.000 2.161 16 F HA -0.184 4.344 4.527 0.001 0.000 0.300 16 F C 2.568 178.319 175.800 -0.081 0.000 1.089 16 F CA 0.755 58.667 58.000 -0.146 0.000 1.282 16 F CB -0.485 38.349 39.000 -0.278 0.000 1.010 16 F HN 0.204 nan 8.300 nan 0.000 0.485 17 A N 0.491 123.368 122.820 0.095 0.000 1.877 17 A HA -0.153 4.168 4.320 0.001 0.000 0.216 17 A C 2.157 179.758 177.584 0.028 0.000 1.186 17 A CA 1.570 53.637 52.037 0.050 0.000 0.620 17 A CB -1.030 17.991 19.000 0.035 0.000 0.822 17 A HN 0.389 nan 8.150 nan 0.000 0.443 18 I N -0.288 120.289 120.570 0.012 0.000 2.286 18 I HA -0.253 3.918 4.170 0.001 0.000 0.248 18 I C 2.282 178.405 176.117 0.009 0.000 1.115 18 I CA 1.127 62.428 61.300 0.002 0.000 1.392 18 I CB -0.253 37.738 38.000 -0.014 0.000 1.065 18 I HN 0.333 nan 8.210 nan 0.000 0.418 19 I N 0.330 120.911 120.570 0.020 0.000 2.142 19 I HA -0.283 3.888 4.170 0.001 0.000 0.240 19 I C 2.662 178.800 176.117 0.034 0.000 1.078 19 I CA 1.412 62.732 61.300 0.034 0.000 1.343 19 I CB -0.444 37.599 38.000 0.072 0.000 1.046 19 I HN 0.143 nan 8.210 nan 0.000 0.405 20 R N 0.757 121.282 120.500 0.041 0.000 2.127 20 R HA -0.138 4.202 4.340 0.001 0.000 0.238 20 R C 2.241 178.547 176.300 0.011 0.000 1.134 20 R CA 1.431 57.545 56.100 0.023 0.000 0.975 20 R CB -0.403 29.909 30.300 0.020 0.000 0.865 20 R HN 0.390 nan 8.270 nan 0.000 0.447 21 A N 0.812 123.639 122.820 0.011 0.000 2.067 21 A HA -0.089 4.232 4.320 0.001 0.000 0.217 21 A C 1.387 178.973 177.584 0.004 0.000 1.156 21 A CA 0.901 52.941 52.037 0.005 0.000 0.683 21 A CB 0.120 19.123 19.000 0.006 0.000 0.808 21 A HN 0.325 nan 8.150 nan 0.000 0.455 22 E N -0.939 119.264 120.200 0.006 0.000 2.474 22 E HA 0.327 4.677 4.350 0.001 0.000 0.215 22 E C 0.488 177.093 176.600 0.008 0.000 0.867 22 E CA 0.216 56.619 56.400 0.006 0.000 1.135 22 E CB 0.398 30.100 29.700 0.005 0.000 1.147 22 E HN 0.430 nan 8.360 nan 0.000 0.534 23 A N 2.053 124.880 122.820 0.011 0.000 2.363 23 A HA 0.144 4.465 4.320 0.001 0.000 0.270 23 A C -0.364 177.224 177.584 0.005 0.000 1.121 23 A CA -0.353 51.693 52.037 0.015 0.000 0.800 23 A CB 0.437 19.451 19.000 0.023 0.000 1.052 23 A HN -0.048 nan 8.150 nan 0.000 0.493 24 D N 2.613 123.018 120.400 0.008 0.000 2.422 24 D HA 0.274 4.915 4.640 0.001 0.000 0.227 24 D C 0.134 176.426 176.300 -0.014 0.000 1.190 24 D CA 0.090 54.084 54.000 -0.010 0.000 0.905 24 D CB 0.040 40.844 40.800 0.006 0.000 1.034 24 D HN 0.407 nan 8.370 nan 0.000 0.507 25 L N 3.597 124.797 121.223 -0.039 0.000 2.791 25 L HA 0.294 4.634 4.340 0.001 0.000 0.239 25 L C 2.117 178.936 176.870 -0.085 0.000 1.203 25 L CA -0.307 54.513 54.840 -0.033 0.000 1.002 25 L CB 0.164 42.207 42.059 -0.026 0.000 1.295 25 L HN 0.188 nan 8.230 nan 0.000 0.504 26 R N -0.355 120.021 120.500 -0.206 0.000 2.115 26 R HA -0.056 4.284 4.340 0.001 0.000 0.230 26 R C 1.052 177.169 176.300 -0.304 0.000 1.111 26 R CA 0.927 56.827 56.100 -0.334 0.000 0.976 26 R CB 0.039 30.013 30.300 -0.543 0.000 0.870 26 R HN 0.485 nan 8.270 nan 0.000 0.445 27 H N -0.608 118.501 119.070 0.065 0.000 2.507 27 H HA 0.204 4.760 4.556 0.001 0.000 0.294 27 H C -0.142 175.291 175.328 0.175 0.000 1.064 27 H CA -0.033 56.077 56.048 0.103 0.000 1.138 27 H CB 0.437 30.256 29.762 0.094 0.000 1.515 27 H HN -0.025 nan 8.280 nan 0.000 0.547 28 I N 4.113 124.767 120.570 0.141 0.000 2.354 28 I HA 0.229 4.399 4.170 0.001 0.000 0.292 28 I C -2.039 174.059 176.117 -0.032 0.000 0.989 28 I CA -2.451 58.880 61.300 0.051 0.000 1.188 28 I CB 1.602 39.589 38.000 -0.021 0.000 1.342 28 I HN -0.078 nan 8.210 nan 0.000 0.457 29 P HA 0.239 nan 4.420 nan 0.000 0.276 29 P C 0.478 177.702 177.300 -0.126 0.000 1.252 29 P CA -0.382 62.662 63.100 -0.094 0.000 0.802 29 P CB 1.176 32.815 31.700 -0.102 0.000 1.035 30 A N 1.896 124.666 122.820 -0.084 0.000 1.933 30 A HA -0.196 4.125 4.320 0.001 0.000 0.218 30 A C 1.711 179.236 177.584 -0.098 0.000 1.175 30 A CA 1.930 53.919 52.037 -0.079 0.000 0.628 30 A CB -1.348 17.618 19.000 -0.055 0.000 0.814 30 A HN 0.714 nan 8.150 nan 0.000 0.444 31 D N -0.255 120.079 120.400 -0.110 0.000 2.309 31 D HA -0.105 4.535 4.640 0.001 0.000 0.212 31 D C 1.282 177.491 176.300 -0.150 0.000 0.968 31 D CA 0.935 54.866 54.000 -0.115 0.000 0.882 31 D CB -0.219 40.517 40.800 -0.106 0.000 0.918 31 D HN 0.500 nan 8.370 nan 0.000 0.503 32 L N -0.206 120.897 121.223 -0.201 0.000 2.966 32 L HA 0.140 4.480 4.340 0.001 0.000 0.262 32 L C 2.169 178.933 176.870 -0.177 0.000 1.165 32 L CA -0.242 54.457 54.840 -0.235 0.000 0.978 32 L CB 0.492 42.294 42.059 -0.430 0.000 1.337 32 L HN -0.108 nan 8.230 nan 0.000 0.563 33 E N 1.719 121.837 120.200 -0.136 0.000 2.058 33 E HA -0.244 4.107 4.350 0.001 0.000 0.194 33 E C 1.539 178.089 176.600 -0.083 0.000 0.997 33 E CA 1.490 57.831 56.400 -0.097 0.000 0.801 33 E CB 0.255 29.906 29.700 -0.081 0.000 0.746 33 E HN 0.430 nan 8.360 nan 0.000 0.450 34 K N 0.379 120.722 120.400 -0.094 0.000 2.148 34 K HA -0.104 4.216 4.320 0.001 0.000 0.204 34 K C 2.411 178.968 176.600 -0.072 0.000 1.050 34 K CA 0.770 56.997 56.287 -0.099 0.000 0.942 34 K CB -0.172 32.258 32.500 -0.117 0.000 0.724 34 K HN 0.177 nan 8.250 nan 0.000 0.446 35 L N 0.899 122.081 121.223 -0.069 0.000 2.017 35 L HA -0.168 4.173 4.340 0.001 0.000 0.208 35 L C 2.378 179.241 176.870 -0.010 0.000 1.073 35 L CA 1.526 56.342 54.840 -0.040 0.000 0.745 35 L CB -0.361 41.663 42.059 -0.058 0.000 0.894 35 L HN 0.103 nan 8.230 nan 0.000 0.432 36 A N -0.749 122.056 122.820 -0.025 0.000 1.883 36 A HA -0.193 4.127 4.320 0.001 0.000 0.217 36 A C 2.248 179.855 177.584 0.039 0.000 1.186 36 A CA 2.167 54.209 52.037 0.008 0.000 0.624 36 A CB -1.141 17.855 19.000 -0.006 0.000 0.822 36 A HN 0.340 nan 8.150 nan 0.000 0.444 37 V N -0.409 119.523 119.914 0.031 0.000 2.358 37 V HA -0.210 3.911 4.120 0.001 0.000 0.246 37 V C 2.661 178.849 176.094 0.156 0.000 1.047 37 V CA 2.171 64.519 62.300 0.080 0.000 1.035 37 V CB -0.681 31.169 31.823 0.045 0.000 0.658 37 V HN 0.533 nan 8.190 nan 0.000 0.452 38 R N -0.592 119.980 120.500 0.120 0.000 2.115 38 R HA -0.086 4.254 4.340 0.001 0.000 0.230 38 R C 2.152 178.563 176.300 0.185 0.000 1.111 38 R CA 1.168 57.379 56.100 0.185 0.000 0.976 38 R CB -0.199 30.155 30.300 0.090 0.000 0.870 38 R HN 0.411 nan 8.270 nan 0.000 0.445 39 V N 0.931 120.915 119.914 0.117 0.000 2.548 39 V HA -0.195 3.926 4.120 0.001 0.000 0.249 39 V C 2.120 178.272 176.094 0.097 0.000 1.055 39 V CA 1.391 63.749 62.300 0.097 0.000 1.065 39 V CB -0.234 31.630 31.823 0.068 0.000 0.681 39 V HN 0.293 nan 8.190 nan 0.000 0.462 40 I N -0.184 120.449 120.570 0.105 0.000 2.315 40 I HA -0.244 3.927 4.170 0.001 0.000 0.248 40 I C 2.476 178.641 176.117 0.080 0.000 1.117 40 I CA 1.734 63.082 61.300 0.080 0.000 1.404 40 I CB -0.448 37.597 38.000 0.075 0.000 1.071 40 I HN 0.416 nan 8.210 nan 0.000 0.419 41 H N 1.109 120.192 119.070 0.023 0.000 2.423 41 H HA -0.077 4.480 4.556 0.001 0.000 0.297 41 H C 2.143 177.459 175.328 -0.020 0.000 1.075 41 H CA 1.573 57.598 56.048 -0.038 0.000 1.342 41 H CB 0.167 29.912 29.762 -0.028 0.000 1.395 41 H HN 0.284 nan 8.280 nan 0.000 0.530 42 A N -0.272 122.593 122.820 0.075 0.000 1.968 42 A HA -0.074 4.247 4.320 0.001 0.000 0.217 42 A C 2.459 180.023 177.584 -0.033 0.000 1.169 42 A CA 1.165 53.221 52.037 0.033 0.000 0.638 42 A CB -0.802 18.251 19.000 0.088 0.000 0.812 42 A HN 0.776 nan 8.150 nan 0.000 0.446 43 C N -4.236 115.050 119.300 -0.023 0.000 3.188 43 C HA 0.577 5.038 4.460 0.001 0.000 0.315 43 C C 1.826 176.794 174.990 -0.038 0.000 1.285 43 C CA 0.403 59.408 59.018 -0.021 0.000 1.729 43 C CB -0.149 27.593 27.740 0.003 0.000 2.257 43 C HN 1.614 nan 8.230 nan 0.000 0.645 44 G N 1.469 110.235 108.800 -0.058 0.000 2.148 44 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 44 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 44 G C -0.181 174.701 174.900 -0.031 0.000 0.981 44 G CA 0.721 45.784 45.100 -0.062 0.000 0.670 44 G HN 0.643 nan 8.290 nan 0.000 0.528 45 M N 1.026 120.619 119.600 -0.012 0.000 2.018 45 M HA 0.372 4.853 4.480 0.001 0.000 0.311 45 M C 1.642 177.950 176.300 0.012 0.000 0.928 45 M CA -0.544 54.756 55.300 0.000 0.000 0.911 45 M CB 1.800 34.402 32.600 0.004 0.000 1.447 45 M HN 0.295 nan 8.290 nan 0.000 0.407 46 V N -0.703 119.218 119.914 0.012 0.000 2.568 46 V HA -0.199 3.922 4.120 0.001 0.000 0.253 46 V C 1.617 177.728 176.094 0.028 0.000 1.072 46 V CA 2.197 64.510 62.300 0.021 0.000 1.084 46 V CB -0.857 30.976 31.823 0.017 0.000 0.676 46 V HN 0.919 nan 8.190 nan 0.000 0.469 47 D N 1.931 122.345 120.400 0.024 0.000 2.378 47 D HA -0.133 4.508 4.640 0.001 0.000 0.222 47 D C 1.829 178.150 176.300 0.035 0.000 0.980 47 D CA 1.426 55.444 54.000 0.029 0.000 0.907 47 D CB -0.462 40.352 40.800 0.023 0.000 0.899 47 D HN 0.582 nan 8.370 nan 0.000 0.527 48 V N -2.188 117.747 119.914 0.035 0.000 2.809 48 V HA 0.059 4.179 4.120 0.001 0.000 0.256 48 V C 2.507 178.637 176.094 0.060 0.000 1.080 48 V CA 1.000 63.325 62.300 0.041 0.000 1.102 48 V CB -1.170 30.677 31.823 0.039 0.000 0.705 48 V HN 0.222 nan 8.190 nan 0.000 0.475 49 A N 1.543 124.401 122.820 0.064 0.000 1.986 49 A HA -0.251 4.070 4.320 0.001 0.000 0.220 49 A C 2.012 179.658 177.584 0.103 0.000 1.171 49 A CA 2.338 54.426 52.037 0.085 0.000 0.640 49 A CB -0.923 18.120 19.000 0.072 0.000 0.811 49 A HN 0.631 nan 8.150 nan 0.000 0.451 50 N N 0.362 119.110 118.700 0.081 0.000 2.244 50 N HA -0.092 4.649 4.740 0.001 0.000 0.183 50 N C 0.561 176.110 175.510 0.066 0.000 1.016 50 N CA 1.452 54.549 53.050 0.078 0.000 0.866 50 N CB -0.273 38.248 38.487 0.055 0.000 0.980 50 N HN 0.440 nan 8.380 nan 0.000 0.430 51 D N -0.030 120.408 120.400 0.062 0.000 2.349 51 D HA 0.137 4.777 4.640 0.001 0.000 0.214 51 D C 0.168 176.511 176.300 0.070 0.000 1.063 51 D CA -0.085 53.944 54.000 0.048 0.000 0.847 51 D CB 0.366 41.186 40.800 0.034 0.000 0.933 51 D HN 0.174 nan 8.370 nan 0.000 0.513 52 L N 1.207 122.499 121.223 0.114 0.000 2.513 52 L HA 0.251 4.592 4.340 0.001 0.000 0.272 52 L C 0.437 177.393 176.870 0.143 0.000 1.187 52 L CA -0.052 54.902 54.840 0.190 0.000 0.895 52 L CB 0.565 42.792 42.059 0.280 0.000 1.147 52 L HN -0.095 nan 8.230 nan 0.000 0.483 53 A N 4.681 127.580 122.820 0.131 0.000 2.435 53 A HA 0.955 5.276 4.320 0.001 0.000 0.304 53 A C -1.021 176.582 177.584 0.033 0.000 1.064 53 A CA -0.424 51.545 52.037 -0.112 0.000 0.727 53 A CB 1.435 20.439 19.000 0.005 0.000 1.284 53 A HN 0.603 nan 8.150 nan 0.000 0.415 54 F N -0.820 119.083 119.950 -0.077 0.000 2.744 54 F HA 0.650 5.178 4.527 0.001 0.000 0.311 54 F C 0.011 175.430 175.800 -0.635 0.000 1.144 54 F CA -0.620 57.097 58.000 -0.472 0.000 0.938 54 F CB 0.825 39.679 39.000 -0.244 0.000 1.292 54 F HN 0.626 nan 8.300 nan 0.000 0.444 55 S N -0.365 114.868 115.700 -0.778 0.000 2.584 55 S HA 0.414 4.885 4.470 0.001 0.000 0.273 55 S C -0.388 174.205 174.600 -0.013 0.000 1.311 55 S CA -0.622 57.370 58.200 -0.347 0.000 1.034 55 S CB 1.378 64.399 63.200 -0.298 0.000 0.939 55 S HN 0.718 nan 8.310 nan 0.000 0.513 56 E N 0.929 121.156 120.200 0.044 0.000 2.480 56 E HA 0.383 4.734 4.350 0.001 0.000 0.258 56 E C 1.405 178.017 176.600 0.020 0.000 0.984 56 E CA 1.628 58.071 56.400 0.072 0.000 0.930 56 E CB -0.223 29.512 29.700 0.057 0.000 0.936 56 E HN 1.124 nan 8.360 nan 0.000 0.466 57 G N 2.918 111.717 108.800 -0.002 0.000 2.162 57 G HA2 -0.361 3.599 3.960 0.001 0.000 0.260 57 G HA3 -0.361 3.599 3.960 0.001 0.000 0.260 57 G C 1.092 175.967 174.900 -0.042 0.000 0.976 57 G CA 0.731 45.815 45.100 -0.027 0.000 0.655 57 G HN 0.772 nan 8.290 nan 0.000 0.533 58 A N -0.082 122.705 122.820 -0.056 0.000 2.084 58 A HA 0.255 4.575 4.320 0.001 0.000 0.221 58 A C 2.635 180.178 177.584 -0.069 0.000 1.161 58 A CA 2.331 54.330 52.037 -0.064 0.000 0.653 58 A CB -0.684 18.261 19.000 -0.092 0.000 0.802 58 A HN 1.607 nan 8.150 nan 0.000 0.457 59 G N -1.028 107.710 108.800 -0.102 0.000 2.411 59 G HA2 0.088 4.049 3.960 0.001 0.000 0.213 59 G HA3 0.088 4.049 3.960 0.001 0.000 0.213 59 G C 1.735 176.594 174.900 -0.069 0.000 1.166 59 G CA 1.470 46.508 45.100 -0.103 0.000 0.802 59 G HN 0.756 nan 8.290 nan 0.000 0.533 60 K N 0.988 121.352 120.400 -0.060 0.000 2.097 60 K HA 0.377 4.698 4.320 0.001 0.000 0.205 60 K C 2.731 179.313 176.600 -0.029 0.000 1.050 60 K CA 1.663 57.925 56.287 -0.042 0.000 0.938 60 K CB -0.996 31.483 32.500 -0.035 0.000 0.718 60 K HN 0.501 nan 8.250 nan 0.000 0.442 61 A N 0.925 123.730 122.820 -0.025 0.000 1.883 61 A HA 0.093 4.414 4.320 0.001 0.000 0.217 61 A C 2.786 180.364 177.584 -0.010 0.000 1.186 61 A CA 2.091 54.121 52.037 -0.011 0.000 0.624 61 A CB -1.044 17.954 19.000 -0.002 0.000 0.822 61 A HN 0.650 nan 8.150 nan 0.000 0.444 62 G N -1.231 107.559 108.800 -0.016 0.000 2.453 62 G HA2 -0.101 3.860 3.960 0.001 0.000 0.215 62 G HA3 -0.101 3.860 3.960 0.001 0.000 0.215 62 G C 1.698 176.586 174.900 -0.020 0.000 1.147 62 G CA 0.834 45.926 45.100 -0.014 0.000 0.802 62 G HN 0.558 nan 8.290 nan 0.000 0.535 63 R N 0.293 120.776 120.500 -0.027 0.000 2.073 63 R HA -0.015 4.326 4.340 0.001 0.000 0.229 63 R C 2.250 178.536 176.300 -0.024 0.000 1.120 63 R CA 1.299 57.381 56.100 -0.030 0.000 0.967 63 R CB -0.222 30.055 30.300 -0.037 0.000 0.862 63 R HN 0.171 nan 8.270 nan 0.000 0.436 64 N N 0.715 119.403 118.700 -0.021 0.000 2.166 64 N HA -0.126 4.615 4.740 0.001 0.000 0.186 64 N C 1.536 177.038 175.510 -0.012 0.000 1.019 64 N CA 1.510 54.550 53.050 -0.016 0.000 0.856 64 N CB -0.352 38.128 38.487 -0.013 0.000 0.993 64 N HN 0.337 nan 8.380 nan 0.000 0.426 65 A N 0.978 123.791 122.820 -0.011 0.000 1.858 65 A HA -0.061 4.260 4.320 0.001 0.000 0.216 65 A C 2.329 179.905 177.584 -0.013 0.000 1.190 65 A CA 1.004 53.036 52.037 -0.008 0.000 0.617 65 A CB -0.892 18.105 19.000 -0.005 0.000 0.827 65 A HN 0.232 nan 8.150 nan 0.000 0.443 66 L N -0.525 120.687 121.223 -0.018 0.000 2.187 66 L HA -0.143 4.198 4.340 0.001 0.000 0.213 66 L C 2.402 179.260 176.870 -0.020 0.000 1.100 66 L CA 0.719 55.546 54.840 -0.022 0.000 0.765 66 L CB -0.256 41.788 42.059 -0.025 0.000 0.904 66 L HN 0.392 nan 8.230 nan 0.000 0.437 67 L N -1.012 120.201 121.223 -0.018 0.000 2.240 67 L HA -0.071 4.269 4.340 0.001 0.000 0.211 67 L C 2.256 179.118 176.870 -0.013 0.000 1.106 67 L CA 0.831 55.661 54.840 -0.017 0.000 0.793 67 L CB -0.317 41.732 42.059 -0.017 0.000 0.927 67 L HN 0.236 nan 8.230 nan 0.000 0.446 68 A N -0.975 121.838 122.820 -0.011 0.000 2.307 68 A HA 0.364 4.684 4.320 0.001 0.000 0.218 68 A C 1.470 179.050 177.584 -0.007 0.000 1.228 68 A CA 0.611 52.643 52.037 -0.008 0.000 0.857 68 A CB -0.133 18.864 19.000 -0.005 0.000 0.897 68 A HN 0.482 nan 8.150 nan 0.000 0.495 69 G N -1.576 107.217 108.800 -0.011 0.000 2.131 69 G HA2 0.131 4.091 3.960 0.001 0.000 0.223 69 G HA3 0.131 4.091 3.960 0.001 0.000 0.223 69 G C 0.456 175.347 174.900 -0.016 0.000 0.990 69 G CA 0.110 45.202 45.100 -0.013 0.000 0.671 69 G HN 1.625 nan 8.290 nan 0.000 0.521 70 A N 0.932 123.742 122.820 -0.016 0.000 2.587 70 A HA 0.523 4.843 4.320 0.001 0.000 0.233 70 A C -0.950 176.612 177.584 -0.037 0.000 1.049 70 A CA 0.463 52.488 52.037 -0.020 0.000 0.754 70 A CB 0.208 19.197 19.000 -0.018 0.000 0.977 70 A HN 0.369 nan 8.150 nan 0.000 0.509 71 P HA 0.517 nan 4.420 nan 0.000 0.282 71 P C -0.951 176.282 177.300 -0.113 0.000 1.259 71 P CA -0.350 62.700 63.100 -0.085 0.000 0.826 71 P CB 0.996 32.637 31.700 -0.099 0.000 1.064 72 I N 1.984 122.470 120.570 -0.139 0.000 2.354 72 I HA 0.239 4.410 4.170 0.001 0.000 0.286 72 I C -0.301 175.660 176.117 -0.261 0.000 1.007 72 I CA -0.818 60.385 61.300 -0.162 0.000 1.167 72 I CB 0.989 38.926 38.000 -0.104 0.000 1.320 72 I HN 0.011 nan 8.210 nan 0.000 0.458 73 L N 6.937 127.910 121.223 -0.417 0.000 2.257 73 L HA 0.414 4.755 4.340 0.001 0.000 0.290 73 L C -0.446 176.057 176.870 -0.612 0.000 1.044 73 L CA -0.111 54.239 54.840 -0.816 0.000 0.810 73 L CB 0.914 42.035 42.059 -1.565 0.000 1.193 73 L HN 0.632 nan 8.230 nan 0.000 0.425 74 C N 1.486 120.648 119.300 -0.231 0.000 2.411 74 C HA 0.375 4.836 4.460 0.001 0.000 0.330 74 C C 1.478 176.741 174.990 0.455 0.000 1.224 74 C CA -0.841 58.248 59.018 0.117 0.000 1.770 74 C CB 1.562 29.356 27.740 0.090 0.000 2.297 74 C HN 0.905 nan 8.230 nan 0.000 0.507 75 D N 0.912 121.571 120.400 0.431 0.000 2.289 75 D HA 0.103 4.744 4.640 0.001 0.000 0.207 75 D C 0.450 176.985 176.300 0.392 0.000 0.966 75 D CA 0.593 54.840 54.000 0.411 0.000 0.868 75 D CB 0.337 41.278 40.800 0.235 0.000 0.943 75 D HN 0.633 nan 8.370 nan 0.000 0.514 76 A N -1.036 121.988 122.820 0.341 0.000 2.539 76 A HA 0.648 4.969 4.320 0.001 0.000 0.296 76 A C 1.204 178.695 177.584 -0.155 0.000 1.073 76 A CA -0.070 52.100 52.037 0.222 0.000 0.700 76 A CB 1.573 20.638 19.000 0.109 0.000 1.296 76 A HN 0.094 nan 8.150 nan 0.000 0.405 77 R N 0.745 120.980 120.500 -0.442 0.000 2.083 77 R HA -0.129 4.212 4.340 0.001 0.000 0.237 77 R C 1.632 177.724 176.300 -0.346 0.000 1.137 77 R CA 2.395 58.035 56.100 -0.765 0.000 0.951 77 R CB -1.255 28.763 30.300 -0.471 0.000 0.851 77 R HN 0.798 nan 8.270 nan 0.000 0.434 78 M N 0.584 120.080 119.600 -0.173 0.000 2.213 78 M HA -0.062 4.419 4.480 0.001 0.000 0.263 78 M C 2.340 178.597 176.300 -0.071 0.000 1.062 78 M CA 1.271 56.516 55.300 -0.092 0.000 1.105 78 M CB -0.560 32.014 32.600 -0.042 0.000 1.385 78 M HN 0.215 nan 8.290 nan 0.000 0.417 79 V N 0.639 120.516 119.914 -0.063 0.000 2.307 79 V HA -0.183 3.938 4.120 0.001 0.000 0.245 79 V C 2.766 178.832 176.094 -0.046 0.000 1.045 79 V CA 1.846 64.131 62.300 -0.026 0.000 1.024 79 V CB -1.274 30.559 31.823 0.018 0.000 0.651 79 V HN 0.476 nan 8.190 nan 0.000 0.449 80 A N -0.312 122.454 122.820 -0.090 0.000 1.933 80 A HA -0.218 4.103 4.320 0.001 0.000 0.218 80 A C 2.127 179.665 177.584 -0.077 0.000 1.175 80 A CA 1.742 53.729 52.037 -0.083 0.000 0.628 80 A CB -0.428 18.505 19.000 -0.112 0.000 0.814 80 A HN 0.638 nan 8.150 nan 0.000 0.444 81 E N -0.765 119.377 120.200 -0.096 0.000 2.274 81 E HA -0.038 4.312 4.350 0.001 0.000 0.194 81 E C 1.884 178.460 176.600 -0.040 0.000 0.996 81 E CA 0.480 56.838 56.400 -0.070 0.000 0.840 81 E CB -0.195 29.457 29.700 -0.080 0.000 0.772 81 E HN 0.616 nan 8.360 nan 0.000 0.491 82 G N 1.064 109.844 108.800 -0.033 0.000 2.572 82 G HA2 -0.031 3.929 3.960 0.001 0.000 0.216 82 G HA3 -0.031 3.929 3.960 0.001 0.000 0.216 82 G C 0.763 175.662 174.900 -0.002 0.000 1.133 82 G CA -0.222 44.873 45.100 -0.009 0.000 0.791 82 G HN 0.058 nan 8.290 nan 0.000 0.538 83 I N 2.181 122.743 120.570 -0.014 0.000 2.452 83 I HA 0.078 4.249 4.170 0.001 0.000 0.287 83 I C 0.005 176.115 176.117 -0.013 0.000 1.079 83 I CA -0.010 61.283 61.300 -0.012 0.000 1.387 83 I CB 1.150 39.136 38.000 -0.023 0.000 1.404 83 I HN -0.171 nan 8.210 nan 0.000 0.522 84 T N 6.956 121.507 114.554 -0.006 0.000 2.739 84 T HA 0.142 4.492 4.350 0.001 0.000 0.298 84 T C 1.446 176.137 174.700 -0.016 0.000 0.929 84 T CA -0.327 61.768 62.100 -0.009 0.000 1.014 84 T CB 0.905 69.772 68.868 -0.002 0.000 0.914 84 T HN 0.813 nan 8.240 nan 0.000 0.509 85 R N 2.325 122.814 120.500 -0.019 0.000 2.152 85 R HA -0.090 4.250 4.340 0.001 0.000 0.232 85 R C 2.526 178.813 176.300 -0.022 0.000 1.117 85 R CA 1.973 58.060 56.100 -0.022 0.000 0.981 85 R CB -1.301 28.986 30.300 -0.022 0.000 0.870 85 R HN 0.726 nan 8.270 nan 0.000 0.451 86 S N -0.570 115.117 115.700 -0.022 0.000 2.561 86 S HA 0.008 4.479 4.470 0.001 0.000 0.225 86 S C 1.892 176.478 174.600 -0.024 0.000 0.977 86 S CA 0.663 58.849 58.200 -0.023 0.000 0.926 86 S CB -0.064 63.120 63.200 -0.026 0.000 0.769 86 S HN 0.686 nan 8.310 nan 0.000 0.533 87 R N 0.123 120.609 120.500 -0.022 0.000 2.254 87 R HA 0.351 4.691 4.340 0.001 0.000 0.195 87 R C -0.035 176.251 176.300 -0.023 0.000 0.957 87 R CA 0.053 56.140 56.100 -0.022 0.000 1.024 87 R CB -0.066 30.224 30.300 -0.017 0.000 0.952 87 R HN 0.401 nan 8.270 nan 0.000 0.484 88 L N 3.458 124.667 121.223 -0.023 0.000 2.361 88 L HA 0.158 4.498 4.340 0.001 0.000 0.278 88 L C -1.503 175.354 176.870 -0.023 0.000 1.113 88 L CA -1.289 53.536 54.840 -0.024 0.000 0.849 88 L CB 0.802 42.845 42.059 -0.026 0.000 1.155 88 L HN -0.119 nan 8.230 nan 0.000 0.452 89 P HA 0.127 nan 4.420 nan 0.000 0.262 89 P C 0.133 177.421 177.300 -0.019 0.000 1.304 89 P CA 0.216 63.303 63.100 -0.021 0.000 0.859 89 P CB 0.763 32.450 31.700 -0.022 0.000 1.310 90 A N -1.106 121.702 122.820 -0.020 0.000 3.066 90 A HA 0.459 4.779 4.320 0.001 0.000 0.194 90 A C 0.613 178.185 177.584 -0.019 0.000 0.972 90 A CA 0.406 52.432 52.037 -0.018 0.000 1.183 90 A CB -0.999 17.991 19.000 -0.017 0.000 1.269 90 A HN 0.058 nan 8.150 nan 0.000 0.567 91 D N 0.234 120.622 120.400 -0.020 0.000 2.860 91 D HA -0.234 4.406 4.640 0.001 0.000 0.229 91 D C 0.006 176.290 176.300 -0.026 0.000 1.169 91 D CA 1.210 55.198 54.000 -0.021 0.000 0.737 91 D CB -2.351 38.439 40.800 -0.017 0.000 1.080 91 D HN 0.793 nan 8.370 nan 0.000 0.424 92 N N -0.468 118.215 118.700 -0.029 0.000 2.225 92 N HA 0.183 4.923 4.740 0.001 0.000 0.257 92 N C 0.459 175.940 175.510 -0.047 0.000 1.252 92 N CA 0.504 53.531 53.050 -0.037 0.000 0.833 92 N CB 0.592 39.056 38.487 -0.038 0.000 1.068 92 N HN 0.717 nan 8.380 nan 0.000 0.468 93 R N 1.342 121.805 120.500 -0.061 0.000 2.404 93 R HA 0.344 4.685 4.340 0.001 0.000 0.291 93 R C -1.162 175.078 176.300 -0.101 0.000 1.025 93 R CA -0.484 55.568 56.100 -0.081 0.000 0.991 93 R CB 0.838 31.076 30.300 -0.104 0.000 1.053 93 R HN 0.267 nan 8.270 nan 0.000 0.479 94 V N 6.532 126.391 119.914 -0.092 0.000 2.357 94 V HA 0.403 4.524 4.120 0.001 0.000 0.284 94 V C -0.486 175.550 176.094 -0.096 0.000 1.018 94 V CA -0.640 61.605 62.300 -0.091 0.000 0.841 94 V CB 1.233 33.022 31.823 -0.058 0.000 0.991 94 V HN 0.637 nan 8.190 nan 0.000 0.437 95 I N 5.963 126.445 120.570 -0.147 0.000 2.378 95 I HA 0.449 4.619 4.170 0.001 0.000 0.291 95 I C -0.815 175.285 176.117 -0.028 0.000 0.992 95 I CA -0.410 60.797 61.300 -0.155 0.000 1.154 95 I CB 1.385 39.185 38.000 -0.334 0.000 1.315 95 I HN 0.623 nan 8.210 nan 0.000 0.448 96 Y N 5.067 125.334 120.300 -0.054 0.000 2.354 96 Y HA 0.449 4.999 4.550 0.001 0.000 0.330 96 Y C 0.420 176.381 175.900 0.102 0.000 1.011 96 Y CA -0.746 57.384 58.100 0.050 0.000 1.099 96 Y CB 1.904 40.385 38.460 0.034 0.000 1.179 96 Y HN 0.674 nan 8.280 nan 0.000 0.442 97 T N 2.296 116.667 114.554 -0.305 0.000 3.040 97 T HA 0.009 4.360 4.350 0.001 0.000 0.266 97 T C 1.248 175.732 174.700 -0.360 0.000 1.005 97 T CA 0.251 62.233 62.100 -0.198 0.000 0.906 97 T CB 0.109 69.035 68.868 0.098 0.000 1.082 97 T HN 0.533 nan 8.240 nan 0.000 0.531 98 L N 3.086 123.863 121.223 -0.742 0.000 2.265 98 L HA 0.131 4.471 4.340 0.001 0.000 0.215 98 L C 1.873 178.584 176.870 -0.265 0.000 1.117 98 L CA 1.634 56.212 54.840 -0.436 0.000 0.782 98 L CB -0.473 41.395 42.059 -0.318 0.000 0.914 98 L HN 0.446 nan 8.230 nan 0.000 0.441 99 S N -2.425 113.091 115.700 -0.307 0.000 2.583 99 S HA 0.128 4.598 4.470 0.001 0.000 0.239 99 S C 0.532 175.107 174.600 -0.042 0.000 0.966 99 S CA -0.698 57.465 58.200 -0.062 0.000 0.973 99 S CB -0.767 62.485 63.200 0.087 0.000 0.794 99 S HN 0.431 nan 8.310 nan 0.000 0.463 100 D N 3.196 123.554 120.400 -0.071 0.000 2.414 100 D HA 0.103 4.743 4.640 0.001 0.000 0.242 100 D C -1.349 174.941 176.300 -0.017 0.000 1.129 100 D CA -1.238 52.745 54.000 -0.029 0.000 0.885 100 D CB 1.535 42.321 40.800 -0.025 0.000 1.198 100 D HN 0.103 nan 8.370 nan 0.000 0.437 101 P HA -0.091 nan 4.420 nan 0.000 0.226 101 P C 1.109 178.406 177.300 -0.004 0.000 1.153 101 P CA 0.597 63.696 63.100 -0.001 0.000 0.777 101 P CB 0.157 31.860 31.700 0.005 0.000 0.794 102 S N -1.286 114.410 115.700 -0.007 0.000 2.470 102 S HA -0.026 4.444 4.470 0.001 0.000 0.225 102 S C 1.962 176.552 174.600 -0.016 0.000 1.006 102 S CA 0.332 58.527 58.200 -0.008 0.000 0.934 102 S CB -1.513 61.684 63.200 -0.005 0.000 0.778 102 S HN -0.095 nan 8.310 nan 0.000 0.517 103 V N 3.635 123.535 119.914 -0.023 0.000 2.231 103 V HA -0.152 3.968 4.120 0.001 0.000 0.250 103 V C -0.366 175.712 176.094 -0.027 0.000 1.058 103 V CA 2.439 64.719 62.300 -0.034 0.000 1.022 103 V CB -1.762 30.033 31.823 -0.047 0.000 0.640 103 V HN 0.404 nan 8.190 nan 0.000 0.445 104 P HA -0.073 nan 4.420 nan 0.000 0.218 104 P C 1.581 178.873 177.300 -0.013 0.000 1.149 104 P CA 2.180 65.272 63.100 -0.013 0.000 0.817 104 P CB -0.070 31.626 31.700 -0.006 0.000 0.785 105 E N 0.036 120.229 120.200 -0.013 0.000 2.028 105 E HA -0.150 4.201 4.350 0.001 0.000 0.190 105 E C 1.896 178.487 176.600 -0.015 0.000 0.984 105 E CA 1.210 57.603 56.400 -0.011 0.000 0.800 105 E CB -1.677 28.018 29.700 -0.009 0.000 0.758 105 E HN 0.077 nan 8.360 nan 0.000 0.448 106 L N 0.580 121.791 121.223 -0.019 0.000 2.187 106 L HA 0.039 4.380 4.340 0.001 0.000 0.213 106 L C 2.657 179.510 176.870 -0.028 0.000 1.100 106 L CA 2.016 56.842 54.840 -0.024 0.000 0.765 106 L CB -0.807 41.234 42.059 -0.030 0.000 0.904 106 L HN 0.397 nan 8.230 nan 0.000 0.437 107 A N -0.605 122.198 122.820 -0.028 0.000 1.897 107 A HA -0.124 4.197 4.320 0.001 0.000 0.215 107 A C 2.592 180.163 177.584 -0.021 0.000 1.181 107 A CA 2.156 54.177 52.037 -0.028 0.000 0.620 107 A CB -0.801 18.183 19.000 -0.026 0.000 0.821 107 A HN 0.390 nan 8.150 nan 0.000 0.443 108 K N 0.403 120.793 120.400 -0.017 0.000 2.032 108 K HA -0.164 4.156 4.320 0.001 0.000 0.209 108 K C 2.119 178.711 176.600 -0.014 0.000 1.048 108 K CA 1.947 58.226 56.287 -0.013 0.000 0.927 108 K CB -0.726 31.768 32.500 -0.010 0.000 0.712 108 K HN 0.427 nan 8.250 nan 0.000 0.441 109 K N 0.436 120.827 120.400 -0.015 0.000 1.971 109 K HA -0.118 4.203 4.320 0.001 0.000 0.221 109 K C 2.170 178.760 176.600 -0.017 0.000 1.050 109 K CA 2.094 58.372 56.287 -0.015 0.000 0.967 109 K CB -0.521 31.970 32.500 -0.016 0.000 0.733 109 K HN 0.665 nan 8.250 nan 0.000 0.445 110 I N -1.763 118.795 120.570 -0.021 0.000 3.334 110 I HA 0.090 4.261 4.170 0.001 0.000 0.282 110 I C 0.694 176.797 176.117 -0.022 0.000 1.313 110 I CA 0.879 62.165 61.300 -0.023 0.000 1.396 110 I CB -0.751 37.232 38.000 -0.029 0.000 1.054 110 I HN 0.332 nan 8.210 nan 0.000 0.495 111 G N 2.365 111.152 108.800 -0.021 0.000 2.333 111 G HA2 -0.335 3.625 3.960 0.001 0.000 0.296 111 G HA3 -0.335 3.625 3.960 0.001 0.000 0.296 111 G C -0.424 174.462 174.900 -0.023 0.000 1.059 111 G CA 0.639 45.727 45.100 -0.020 0.000 1.050 111 G HN 0.735 nan 8.290 nan 0.000 0.508 112 N N -1.786 116.900 118.700 -0.024 0.000 3.278 112 N HA 0.729 5.470 4.740 0.001 0.000 0.307 112 N C 0.593 176.090 175.510 -0.022 0.000 1.551 112 N CA -0.357 52.678 53.050 -0.025 0.000 0.794 112 N CB 1.062 39.529 38.487 -0.033 0.000 1.770 112 N HN 0.337 nan 8.380 nan 0.000 0.612 113 T N -1.441 113.102 114.554 -0.019 0.000 2.828 113 T HA 0.255 4.605 4.350 0.001 0.000 0.290 113 T C 1.094 175.776 174.700 -0.029 0.000 1.019 113 T CA -0.067 62.024 62.100 -0.015 0.000 1.031 113 T CB 1.093 69.959 68.868 -0.003 0.000 1.001 113 T HN 0.446 nan 8.240 nan 0.000 0.531 114 R N 0.372 120.860 120.500 -0.021 0.000 2.096 114 R HA -0.058 4.283 4.340 0.001 0.000 0.235 114 R C 2.906 179.176 176.300 -0.050 0.000 1.127 114 R CA 1.570 57.652 56.100 -0.031 0.000 0.968 114 R CB -0.546 29.746 30.300 -0.014 0.000 0.861 114 R HN 0.702 nan 8.270 nan 0.000 0.440 115 S N 0.278 115.957 115.700 -0.035 0.000 2.382 115 S HA -0.155 4.315 4.470 0.001 0.000 0.228 115 S C 1.906 176.435 174.600 -0.118 0.000 1.027 115 S CA 1.280 59.453 58.200 -0.045 0.000 0.991 115 S CB -0.068 63.127 63.200 -0.008 0.000 0.823 115 S HN 0.494 nan 8.310 nan 0.000 0.469 116 A N 1.429 124.184 122.820 -0.107 0.000 1.874 116 A HA 0.341 4.661 4.320 0.001 0.000 0.214 116 A C 2.362 179.837 177.584 -0.181 0.000 1.189 116 A CA 1.294 53.243 52.037 -0.146 0.000 0.615 116 A CB -1.110 17.840 19.000 -0.082 0.000 0.830 116 A HN 0.483 nan 8.150 nan 0.000 0.443 117 A N 0.158 122.901 122.820 -0.128 0.000 1.940 117 A HA 0.096 4.417 4.320 0.001 0.000 0.219 117 A C 2.427 179.916 177.584 -0.158 0.000 1.176 117 A CA 2.096 54.062 52.037 -0.119 0.000 0.631 117 A CB -0.998 17.956 19.000 -0.076 0.000 0.814 117 A HN 1.132 nan 8.150 nan 0.000 0.446 118 A N -0.834 121.875 122.820 -0.184 0.000 2.024 118 A HA -0.055 4.266 4.320 0.001 0.000 0.220 118 A C 1.917 179.297 177.584 -0.339 0.000 1.164 118 A CA 1.644 53.563 52.037 -0.198 0.000 0.643 118 A CB -0.483 18.412 19.000 -0.174 0.000 0.806 118 A HN 0.423 nan 8.150 nan 0.000 0.451 119 L N -0.208 120.676 121.223 -0.565 0.000 2.275 119 L HA -0.130 4.210 4.340 0.001 0.000 0.215 119 L C 1.766 178.413 176.870 -0.372 0.000 1.119 119 L CA 1.508 55.775 54.840 -0.954 0.000 0.790 119 L CB -0.494 41.024 42.059 -0.902 0.000 0.919 119 L HN 0.289 nan 8.230 nan 0.000 0.443 120 D N -0.598 119.686 120.400 -0.194 0.000 2.149 120 D HA -0.159 4.482 4.640 0.001 0.000 0.198 120 D C 1.951 178.268 176.300 0.028 0.000 0.990 120 D CA 1.139 55.102 54.000 -0.062 0.000 0.839 120 D CB 0.049 40.819 40.800 -0.049 0.000 0.948 120 D HN 0.175 nan 8.370 nan 0.000 0.460 121 L N -0.662 120.595 121.223 0.058 0.000 2.551 121 L HA -0.058 4.283 4.340 0.001 0.000 0.228 121 L C 1.570 178.649 176.870 0.349 0.000 1.153 121 L CA 0.407 55.346 54.840 0.166 0.000 0.851 121 L CB -0.508 41.639 42.059 0.147 0.000 0.959 121 L HN 0.146 nan 8.230 nan 0.000 0.451 122 W N -1.056 120.277 121.300 0.055 0.000 2.737 122 W HA 0.139 4.800 4.660 0.001 0.000 0.262 122 W C 2.059 178.624 176.519 0.077 0.000 1.282 122 W CA -0.274 57.130 57.345 0.099 0.000 1.386 122 W CB -0.566 28.927 29.460 0.056 0.000 1.099 122 W HN 0.064 nan 8.180 nan 0.000 0.621 123 L N 0.770 122.139 121.223 0.244 0.000 2.021 123 L HA -0.216 4.125 4.340 0.001 0.000 0.215 123 L C -0.335 176.543 176.870 0.013 0.000 1.074 123 L CA 1.594 56.503 54.840 0.115 0.000 0.760 123 L CB -2.026 40.069 42.059 0.059 0.000 0.889 123 L HN -0.131 nan 8.230 nan 0.000 0.433 124 P HA -0.074 nan 4.420 nan 0.000 0.242 124 P C 0.703 177.734 177.300 -0.449 0.000 1.197 124 P CA 1.203 64.105 63.100 -0.330 0.000 0.765 124 P CB 0.068 31.468 31.700 -0.500 0.000 0.936 125 H N -2.841 116.253 119.070 0.039 0.000 3.360 125 H HA 0.271 4.828 4.556 0.001 0.000 0.262 125 H C 1.577 176.901 175.328 -0.008 0.000 1.149 125 H CA -0.247 55.800 56.048 -0.002 0.000 1.181 125 H CB 0.243 29.978 29.762 -0.045 0.000 1.564 125 H HN 0.116 nan 8.280 nan 0.000 0.565 126 I N 1.211 121.855 120.570 0.123 0.000 2.546 126 I HA -0.082 4.089 4.170 0.001 0.000 0.255 126 I C 0.947 177.111 176.117 0.077 0.000 1.163 126 I CA 0.643 62.013 61.300 0.116 0.000 1.457 126 I CB 0.265 38.371 38.000 0.177 0.000 1.092 126 I HN 0.057 nan 8.210 nan 0.000 0.434 127 E N 1.036 121.273 120.200 0.061 0.000 2.498 127 E HA 0.049 4.400 4.350 0.001 0.000 0.252 127 E C 0.924 177.547 176.600 0.038 0.000 1.025 127 E CA 0.717 57.145 56.400 0.046 0.000 0.938 127 E CB -0.010 29.709 29.700 0.033 0.000 0.947 127 E HN 0.549 nan 8.360 nan 0.000 0.478 128 G N 3.489 112.312 108.800 0.038 0.000 2.168 128 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 128 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 128 G C 0.257 175.166 174.900 0.016 0.000 0.997 128 G CA 0.579 45.696 45.100 0.027 0.000 0.708 128 G HN 0.676 nan 8.290 nan 0.000 0.520 129 S N -0.605 115.103 115.700 0.014 0.000 2.655 129 S HA 0.766 5.236 4.470 0.001 0.000 0.265 129 S C 0.390 174.981 174.600 -0.015 0.000 1.240 129 S CA -0.917 57.274 58.200 -0.016 0.000 0.986 129 S CB 1.566 64.738 63.200 -0.047 0.000 0.985 129 S HN 0.442 nan 8.310 nan 0.000 0.562 130 I N 1.977 122.519 120.570 -0.046 0.000 2.321 130 I HA 0.321 4.491 4.170 0.001 0.000 0.291 130 I C -0.530 175.540 176.117 -0.078 0.000 0.998 130 I CA -0.732 60.545 61.300 -0.039 0.000 1.227 130 I CB 0.819 38.794 38.000 -0.041 0.000 1.368 130 I HN 0.417 nan 8.210 nan 0.000 0.466 131 V N 6.056 125.957 119.914 -0.021 0.000 2.383 131 V HA 0.571 4.691 4.120 0.001 0.000 0.275 131 V C 0.552 176.670 176.094 0.040 0.000 1.036 131 V CA -0.589 61.706 62.300 -0.008 0.000 0.889 131 V CB 1.364 33.271 31.823 0.141 0.000 0.985 131 V HN 0.860 nan 8.190 nan 0.000 0.459 132 A N 7.029 129.863 122.820 0.024 0.000 2.328 132 A HA 0.767 5.088 4.320 0.001 0.000 0.318 132 A C -0.572 177.083 177.584 0.120 0.000 1.347 132 A CA -0.350 51.722 52.037 0.057 0.000 0.842 132 A CB 0.132 19.143 19.000 0.019 0.000 1.148 132 A HN 0.786 nan 8.150 nan 0.000 0.499 133 I N 2.903 123.544 120.570 0.119 0.000 2.330 133 I HA 0.370 4.540 4.170 0.001 0.000 0.286 133 I C 1.219 177.373 176.117 0.063 0.000 1.025 133 I CA -0.101 61.266 61.300 0.111 0.000 1.197 133 I CB 1.879 39.924 38.000 0.074 0.000 1.358 133 I HN 0.701 nan 8.210 nan 0.000 0.467 134 G N 3.627 112.466 108.800 0.065 0.000 2.848 134 G HA2 0.012 3.973 3.960 0.001 0.000 0.213 134 G HA3 0.012 3.973 3.960 0.001 0.000 0.213 134 G C 0.809 175.730 174.900 0.035 0.000 1.101 134 G CA 0.205 45.332 45.100 0.045 0.000 0.778 134 G HN 0.491 nan 8.290 nan 0.000 0.536 135 N N -0.323 118.401 118.700 0.041 0.000 2.663 135 N HA 0.269 5.009 4.740 0.001 0.000 0.250 135 N C 0.618 176.143 175.510 0.026 0.000 1.043 135 N CA 0.374 53.446 53.050 0.037 0.000 0.929 135 N CB 0.557 39.075 38.487 0.052 0.000 1.665 135 N HN 0.123 nan 8.380 nan 0.000 0.484 136 A N 1.390 124.225 122.820 0.024 0.000 2.279 136 A HA 0.429 4.750 4.320 0.001 0.000 0.306 136 A C -1.836 175.728 177.584 -0.033 0.000 1.300 136 A CA -1.114 50.929 52.037 0.010 0.000 0.925 136 A CB 0.502 19.509 19.000 0.012 0.000 1.152 136 A HN 0.105 nan 8.150 nan 0.000 0.544 137 P HA -0.133 nan 4.420 nan 0.000 0.218 137 P C 1.644 178.893 177.300 -0.084 0.000 1.149 137 P CA 1.959 64.999 63.100 -0.100 0.000 0.817 137 P CB 0.015 31.718 31.700 0.005 0.000 0.785 138 T N -3.476 111.127 114.554 0.080 0.000 3.072 138 T HA 0.067 4.417 4.350 0.001 0.000 0.266 138 T C 1.777 176.473 174.700 -0.007 0.000 1.127 138 T CA 0.924 63.117 62.100 0.154 0.000 1.107 138 T CB -0.838 68.091 68.868 0.103 0.000 0.910 138 T HN -0.012 nan 8.240 nan 0.000 0.513 139 A N 1.087 123.847 122.820 -0.100 0.000 1.930 139 A HA 0.341 4.661 4.320 0.001 0.000 0.215 139 A C 2.296 179.705 177.584 -0.293 0.000 1.176 139 A CA 0.605 52.524 52.037 -0.197 0.000 0.632 139 A CB -0.695 18.210 19.000 -0.158 0.000 0.819 139 A HN 0.505 nan 8.150 nan 0.000 0.445 140 L N -1.719 119.289 121.223 -0.358 0.000 2.072 140 L HA -0.076 4.265 4.340 0.001 0.000 0.205 140 L C 2.409 178.672 176.870 -1.011 0.000 1.079 140 L CA 1.267 55.729 54.840 -0.629 0.000 0.752 140 L CB -0.309 41.388 42.059 -0.602 0.000 0.906 140 L HN 0.488 nan 8.230 nan 0.000 0.436 141 F N -0.288 119.357 119.950 -0.508 0.000 2.134 141 F HA -0.279 4.248 4.527 0.001 0.000 0.299 141 F C 2.796 178.432 175.800 -0.272 0.000 1.097 141 F CA 1.066 58.871 58.000 -0.324 0.000 1.264 141 F CB -0.177 38.785 39.000 -0.063 0.000 1.001 141 F HN 0.066 nan 8.300 nan 0.000 0.479 142 R N 1.018 121.472 120.500 -0.077 0.000 2.062 142 R HA -0.161 4.179 4.340 0.001 0.000 0.231 142 R C 2.037 178.264 176.300 -0.122 0.000 1.136 142 R CA 1.340 57.391 56.100 -0.082 0.000 0.948 142 R CB -1.222 28.994 30.300 -0.141 0.000 0.845 142 R HN 0.264 nan 8.270 nan 0.000 0.430 143 L N 0.158 121.231 121.223 -0.250 0.000 2.064 143 L HA -0.183 4.158 4.340 0.001 0.000 0.216 143 L C 1.848 178.705 176.870 -0.023 0.000 1.077 143 L CA 1.854 56.584 54.840 -0.184 0.000 0.766 143 L CB -0.736 41.181 42.059 -0.238 0.000 0.890 143 L HN 0.177 nan 8.230 nan 0.000 0.435 144 F N 0.245 120.215 119.950 0.033 0.000 2.171 144 F HA -0.158 4.369 4.527 0.001 0.000 0.300 144 F C 2.503 178.324 175.800 0.036 0.000 1.090 144 F CA 1.441 59.465 58.000 0.041 0.000 1.293 144 F CB -1.048 37.993 39.000 0.068 0.000 1.013 144 F HN 0.264 nan 8.300 nan 0.000 0.486 145 E N 0.020 120.342 120.200 0.202 0.000 2.152 145 E HA -0.134 4.216 4.350 0.001 0.000 0.192 145 E C 2.306 178.951 176.600 0.075 0.000 0.983 145 E CA 0.815 57.286 56.400 0.117 0.000 0.818 145 E CB -0.288 29.455 29.700 0.072 0.000 0.758 145 E HN 0.377 nan 8.360 nan 0.000 0.467 146 L N 0.508 121.766 121.223 0.057 0.000 2.131 146 L HA -0.115 4.225 4.340 0.001 0.000 0.206 146 L C 2.357 179.266 176.870 0.065 0.000 1.087 146 L CA 0.583 55.447 54.840 0.040 0.000 0.767 146 L CB -0.183 41.886 42.059 0.016 0.000 0.917 146 L HN 0.151 nan 8.230 nan 0.000 0.441 147 L N -0.483 120.797 121.223 0.094 0.000 2.027 147 L HA -0.213 4.128 4.340 0.001 0.000 0.206 147 L C 2.184 179.102 176.870 0.080 0.000 1.074 147 L CA 1.085 55.986 54.840 0.101 0.000 0.745 147 L CB -0.540 41.603 42.059 0.139 0.000 0.898 147 L HN 0.261 nan 8.230 nan 0.000 0.433 148 D N 0.237 120.688 120.400 0.085 0.000 2.178 148 D HA -0.139 4.501 4.640 0.001 0.000 0.201 148 D C 2.080 178.407 176.300 0.045 0.000 0.980 148 D CA 1.410 55.446 54.000 0.060 0.000 0.842 148 D CB 0.037 40.873 40.800 0.061 0.000 0.948 148 D HN 0.304 nan 8.370 nan 0.000 0.472 149 A N -0.476 122.371 122.820 0.046 0.000 2.206 149 A HA 0.351 4.672 4.320 0.001 0.000 0.211 149 A C 1.715 179.318 177.584 0.031 0.000 1.158 149 A CA 1.316 53.373 52.037 0.033 0.000 0.761 149 A CB -0.042 18.975 19.000 0.028 0.000 0.801 149 A HN 0.287 nan 8.150 nan 0.000 0.473 150 G N -2.527 106.296 108.800 0.038 0.000 2.159 150 G HA2 0.209 4.169 3.960 0.001 0.000 0.170 150 G HA3 0.209 4.169 3.960 0.001 0.000 0.170 150 G C 0.325 175.248 174.900 0.039 0.000 1.007 150 G CA 0.008 45.129 45.100 0.035 0.000 0.672 150 G HN 1.440 nan 8.290 nan 0.000 0.507 151 A N 0.885 123.734 122.820 0.049 0.000 2.498 151 A HA 0.619 4.940 4.320 0.001 0.000 0.239 151 A C -1.230 176.390 177.584 0.060 0.000 1.068 151 A CA -0.341 51.730 52.037 0.057 0.000 0.766 151 A CB -0.084 18.960 19.000 0.073 0.000 1.003 151 A HN 0.201 nan 8.150 nan 0.000 0.497 152 P HA 0.109 nan 4.420 nan 0.000 0.266 152 P C -0.607 176.734 177.300 0.069 0.000 1.195 152 P CA 0.115 63.247 63.100 0.053 0.000 0.768 152 P CB 0.341 32.066 31.700 0.043 0.000 0.838 153 K N 4.385 124.824 120.400 0.064 0.000 2.339 153 K HA 0.255 4.576 4.320 0.001 0.000 0.286 153 K C -2.127 174.517 176.600 0.073 0.000 1.050 153 K CA -1.535 54.797 56.287 0.075 0.000 0.956 153 K CB -0.202 32.339 32.500 0.069 0.000 0.990 153 K HN 0.365 nan 8.250 nan 0.000 0.475 154 P HA -0.078 nan 4.420 nan 0.000 0.270 154 P C -0.007 177.331 177.300 0.064 0.000 1.227 154 P CA 0.051 63.196 63.100 0.075 0.000 0.788 154 P CB 0.624 32.381 31.700 0.095 0.000 0.926 155 A N 0.882 123.729 122.820 0.046 0.000 1.970 155 A HA 0.149 4.469 4.320 0.001 0.000 0.216 155 A C 0.559 178.172 177.584 0.048 0.000 1.170 155 A CA 1.387 53.447 52.037 0.038 0.000 0.645 155 A CB -0.576 18.436 19.000 0.020 0.000 0.816 155 A HN 0.506 nan 8.150 nan 0.000 0.447 156 L N -1.601 119.656 121.223 0.057 0.000 2.643 156 L HA 0.532 4.873 4.340 0.001 0.000 0.257 156 L C -1.955 174.968 176.870 0.089 0.000 0.922 156 L CA -0.287 54.595 54.840 0.071 0.000 0.909 156 L CB 1.474 43.558 42.059 0.041 0.000 1.424 156 L HN 0.127 nan 8.230 nan 0.000 0.422 157 I N 5.615 126.265 120.570 0.132 0.000 2.355 157 I HA 0.449 4.619 4.170 0.001 0.000 0.288 157 I C -0.573 175.633 176.117 0.149 0.000 0.999 157 I CA -0.319 61.068 61.300 0.145 0.000 1.163 157 I CB 1.542 39.650 38.000 0.179 0.000 1.316 157 I HN 0.438 nan 8.210 nan 0.000 0.454 158 I N 5.935 126.571 120.570 0.110 0.000 2.291 158 I HA 0.323 4.494 4.170 0.001 0.000 0.290 158 I C 0.772 176.946 176.117 0.095 0.000 1.050 158 I CA 0.044 61.405 61.300 0.102 0.000 1.245 158 I CB 0.984 39.025 38.000 0.070 0.000 1.405 158 I HN 0.669 nan 8.210 nan 0.000 0.478 159 G N 7.049 115.912 108.800 0.105 0.000 2.800 159 G HA2 0.563 4.523 3.960 0.001 0.000 0.340 159 G HA3 0.563 4.523 3.960 0.001 0.000 0.340 159 G C 0.021 174.952 174.900 0.052 0.000 1.089 159 G CA -0.422 44.716 45.100 0.064 0.000 1.144 159 G HN 0.597 nan 8.290 nan 0.000 0.461 160 M N 3.415 123.037 119.600 0.037 0.000 3.004 160 M HA 0.208 4.689 4.480 0.001 0.000 0.365 160 M C -2.530 173.775 176.300 0.008 0.000 1.317 160 M CA -1.407 53.910 55.300 0.028 0.000 0.821 160 M CB 1.632 34.255 32.600 0.039 0.000 1.387 160 M HN 0.232 nan 8.290 nan 0.000 0.501 161 P HA 0.116 nan 4.420 nan 0.000 0.272 161 P C -0.419 176.866 177.300 -0.024 0.000 1.223 161 P CA 0.008 63.098 63.100 -0.017 0.000 0.784 161 P CB 1.834 33.508 31.700 -0.043 0.000 0.923 162 V N 1.532 121.436 119.914 -0.017 0.000 2.732 162 V HA 0.856 4.976 4.120 0.001 0.000 0.310 162 V C 0.258 176.328 176.094 -0.040 0.000 1.053 162 V CA 0.707 62.984 62.300 -0.039 0.000 0.957 162 V CB 0.866 32.677 31.823 -0.020 0.000 1.018 162 V HN 1.081 nan 8.190 nan 0.000 0.452 163 G N 4.211 112.935 108.800 -0.127 0.000 2.316 163 G HA2 -0.058 3.903 3.960 0.001 0.000 0.349 163 G HA3 -0.058 3.903 3.960 0.001 0.000 0.349 163 G C -0.639 174.099 174.900 -0.269 0.000 1.274 163 G CA 0.057 45.084 45.100 -0.122 0.000 1.018 163 G HN 0.752 nan 8.290 nan 0.000 0.486 164 F N -0.400 119.569 119.950 0.032 0.000 2.724 164 F HA 0.446 4.974 4.527 0.001 0.000 0.306 164 F C 0.942 176.766 175.800 0.041 0.000 1.100 164 F CA 0.029 58.048 58.000 0.032 0.000 1.255 164 F CB 1.494 40.509 39.000 0.025 0.000 1.072 164 F HN 0.285 nan 8.300 nan 0.000 0.589 165 V N 0.241 120.273 119.914 0.196 0.000 2.357 165 V HA 0.594 4.714 4.120 0.001 0.000 0.281 165 V C 0.682 176.864 176.094 0.146 0.000 1.015 165 V CA -0.268 62.122 62.300 0.151 0.000 0.827 165 V CB 0.564 32.466 31.823 0.131 0.000 1.018 165 V HN 0.422 nan 8.190 nan 0.000 0.432 166 G N 4.041 112.938 108.800 0.163 0.000 2.225 166 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 166 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 166 G C 1.078 176.069 174.900 0.152 0.000 0.988 166 G CA 0.686 45.943 45.100 0.262 0.000 0.625 166 G HN 1.211 nan 8.290 nan 0.000 0.527 167 A N 0.760 123.615 122.820 0.058 0.000 1.858 167 A HA 0.365 4.685 4.320 0.001 0.000 0.216 167 A C 2.896 180.461 177.584 -0.032 0.000 1.190 167 A CA 3.234 55.259 52.037 -0.021 0.000 0.617 167 A CB -1.092 17.884 19.000 -0.040 0.000 0.827 167 A HN 1.822 nan 8.150 nan 0.000 0.443 168 A N -0.562 122.251 122.820 -0.012 0.000 1.933 168 A HA -0.139 4.181 4.320 0.001 0.000 0.218 168 A C 1.901 179.496 177.584 0.018 0.000 1.175 168 A CA 2.062 54.094 52.037 -0.008 0.000 0.628 168 A CB -0.467 18.527 19.000 -0.009 0.000 0.814 168 A HN 0.542 nan 8.150 nan 0.000 0.444 169 E N 0.165 120.406 120.200 0.069 0.000 2.046 169 E HA -0.115 4.235 4.350 0.001 0.000 0.190 169 E C 2.459 179.129 176.600 0.116 0.000 0.982 169 E CA 1.546 58.030 56.400 0.141 0.000 0.800 169 E CB -0.336 29.532 29.700 0.279 0.000 0.756 169 E HN 0.749 nan 8.360 nan 0.000 0.449 170 S N 0.768 116.433 115.700 -0.058 0.000 2.383 170 S HA -0.214 4.257 4.470 0.001 0.000 0.229 170 S C 1.777 176.312 174.600 -0.109 0.000 1.030 170 S CA 1.221 59.136 58.200 -0.475 0.000 1.002 170 S CB -0.182 62.384 63.200 -1.056 0.000 0.829 170 S HN 0.102 nan 8.310 nan 0.000 0.467 171 K N 0.723 121.079 120.400 -0.073 0.000 2.116 171 K HA 0.016 4.337 4.320 0.001 0.000 0.203 171 K C 1.765 178.351 176.600 -0.023 0.000 1.052 171 K CA 1.206 57.479 56.287 -0.023 0.000 0.952 171 K CB -0.228 32.262 32.500 -0.016 0.000 0.729 171 K HN 0.327 nan 8.250 nan 0.000 0.446 172 D N 1.054 121.443 120.400 -0.019 0.000 2.144 172 D HA -0.170 4.471 4.640 0.001 0.000 0.199 172 D C 1.831 178.082 176.300 -0.082 0.000 0.984 172 D CA 1.141 55.118 54.000 -0.039 0.000 0.834 172 D CB -0.022 40.770 40.800 -0.012 0.000 0.955 172 D HN 0.173 nan 8.370 nan 0.000 0.465 173 E N 0.551 120.722 120.200 -0.049 0.000 2.110 173 E HA -0.156 4.195 4.350 0.001 0.000 0.193 173 E C 1.938 178.340 176.600 -0.330 0.000 0.988 173 E CA 0.555 56.861 56.400 -0.157 0.000 0.804 173 E CB -0.365 29.292 29.700 -0.071 0.000 0.745 173 E HN 0.193 nan 8.360 nan 0.000 0.458 174 L N 0.059 121.192 121.223 -0.150 0.000 2.056 174 L HA 0.060 4.400 4.340 0.001 0.000 0.207 174 L C 2.146 178.706 176.870 -0.517 0.000 1.078 174 L CA 2.255 57.006 54.840 -0.148 0.000 0.749 174 L CB -0.879 41.233 42.059 0.088 0.000 0.901 174 L HN 0.183 nan 8.230 nan 0.000 0.433 175 A N -0.886 121.600 122.820 -0.556 0.000 2.016 175 A HA 0.191 4.511 4.320 0.001 0.000 0.217 175 A C 2.359 179.664 177.584 -0.465 0.000 1.162 175 A CA 1.130 52.640 52.037 -0.879 0.000 0.662 175 A CB -0.811 17.981 19.000 -0.346 0.000 0.812 175 A HN 0.532 nan 8.150 nan 0.000 0.450 176 A N -0.497 122.144 122.820 -0.298 0.000 1.930 176 A HA 0.055 4.375 4.320 0.001 0.000 0.215 176 A C 1.027 178.498 177.584 -0.187 0.000 1.176 176 A CA 1.418 53.343 52.037 -0.188 0.000 0.632 176 A CB -0.139 18.772 19.000 -0.148 0.000 0.819 176 A HN 0.491 nan 8.150 nan 0.000 0.445 177 N N -0.797 117.746 118.700 -0.261 0.000 2.685 177 N HA 0.085 4.826 4.740 0.001 0.000 0.252 177 N C 0.058 175.413 175.510 -0.259 0.000 1.261 177 N CA 0.474 53.388 53.050 -0.227 0.000 0.768 177 N CB 0.843 39.197 38.487 -0.221 0.000 1.304 177 N HN 0.060 nan 8.380 nan 0.000 0.536 178 S N 1.926 117.530 115.700 -0.161 0.000 2.650 178 S HA 0.099 4.569 4.470 0.001 0.000 0.219 178 S C 0.570 175.193 174.600 0.038 0.000 0.960 178 S CA -0.104 58.062 58.200 -0.056 0.000 0.925 178 S CB -0.157 63.068 63.200 0.041 0.000 0.775 178 S HN 0.512 nan 8.310 nan 0.000 0.525 179 R N 0.391 120.890 120.500 -0.003 0.000 3.525 179 R HA -0.145 4.195 4.340 0.001 0.000 0.276 179 R C 1.071 177.406 176.300 0.057 0.000 1.116 179 R CA 0.809 56.928 56.100 0.032 0.000 0.745 179 R CB -2.463 27.880 30.300 0.071 0.000 1.185 179 R HN 1.227 nan 8.270 nan 0.000 0.454 180 G N -2.197 106.638 108.800 0.058 0.000 2.153 180 G HA2 -0.311 3.650 3.960 0.001 0.000 0.252 180 G HA3 -0.311 3.650 3.960 0.001 0.000 0.252 180 G C 0.148 175.101 174.900 0.090 0.000 0.994 180 G CA 0.105 45.245 45.100 0.068 0.000 0.698 180 G HN 0.394 nan 8.290 nan 0.000 0.521 181 V N 0.713 120.698 119.914 0.119 0.000 2.547 181 V HA 0.573 4.694 4.120 0.001 0.000 0.299 181 V C -1.781 174.431 176.094 0.196 0.000 1.040 181 V CA -1.944 60.439 62.300 0.139 0.000 0.913 181 V CB 1.992 33.901 31.823 0.143 0.000 0.992 181 V HN 0.082 nan 8.190 nan 0.000 0.449 182 P HA 0.308 nan 4.420 nan 0.000 0.271 182 P C -1.508 175.918 177.300 0.210 0.000 1.216 182 P CA 0.057 63.241 63.100 0.139 0.000 0.776 182 P CB 0.211 31.944 31.700 0.055 0.000 0.881 183 Y N -0.046 120.310 120.300 0.093 0.000 2.545 183 Y HA 0.798 5.349 4.550 0.001 0.000 0.348 183 Y C -1.511 174.467 175.900 0.129 0.000 1.002 183 Y CA -1.573 56.588 58.100 0.102 0.000 1.039 183 Y CB 1.009 39.529 38.460 0.099 0.000 1.271 183 Y HN 0.065 nan 8.280 nan 0.000 0.467 184 V N 4.754 124.794 119.914 0.210 0.000 2.638 184 V HA 0.633 4.754 4.120 0.001 0.000 0.306 184 V C -0.248 175.996 176.094 0.249 0.000 1.052 184 V CA -0.751 61.668 62.300 0.198 0.000 0.885 184 V CB 1.471 33.361 31.823 0.111 0.000 0.999 184 V HN 0.928 nan 8.190 nan 0.000 0.424 185 I N 1.494 122.227 120.570 0.271 0.000 3.042 185 I HA 0.866 5.036 4.170 0.001 0.000 0.310 185 I C -1.223 174.980 176.117 0.144 0.000 1.117 185 I CA -1.171 60.240 61.300 0.186 0.000 1.003 185 I CB 2.589 40.693 38.000 0.173 0.000 1.228 185 I HN 0.252 nan 8.210 nan 0.000 0.443 186 V N 3.571 123.541 119.914 0.093 0.000 2.357 186 V HA 0.467 4.588 4.120 0.001 0.000 0.284 186 V C 0.319 176.436 176.094 0.039 0.000 1.018 186 V CA -0.588 61.752 62.300 0.067 0.000 0.841 186 V CB 1.130 32.983 31.823 0.049 0.000 0.991 186 V HN 0.673 nan 8.190 nan 0.000 0.437 187 R N 2.911 123.431 120.500 0.035 0.000 2.694 187 R HA 0.518 4.859 4.340 0.001 0.000 0.268 187 R C 0.965 177.262 176.300 -0.006 0.000 1.061 187 R CA 0.851 56.959 56.100 0.013 0.000 1.133 187 R CB 0.595 30.901 30.300 0.010 0.000 1.020 187 R HN 1.104 nan 8.270 nan 0.000 0.475 188 G N 1.300 110.089 108.800 -0.019 0.000 2.508 188 G HA2 -0.301 3.660 3.960 0.001 0.000 0.220 188 G HA3 -0.301 3.660 3.960 0.001 0.000 0.220 188 G C 0.257 175.111 174.900 -0.077 0.000 1.287 188 G CA -0.089 44.985 45.100 -0.043 0.000 0.916 188 G HN 0.640 nan 8.290 nan 0.000 0.574 189 R N 0.281 120.703 120.500 -0.129 0.000 2.254 189 R HA 0.178 4.519 4.340 0.001 0.000 0.195 189 R C 1.484 177.670 176.300 -0.189 0.000 0.957 189 R CA 0.201 56.163 56.100 -0.230 0.000 1.024 189 R CB 0.163 30.200 30.300 -0.439 0.000 0.952 189 R HN 0.445 nan 8.270 nan 0.000 0.484 190 R N 0.262 120.693 120.500 -0.114 0.000 2.637 190 R HA 0.408 4.748 4.340 0.001 0.000 0.269 190 R C 0.425 176.700 176.300 -0.041 0.000 1.089 190 R CA 0.427 56.486 56.100 -0.069 0.000 1.177 190 R CB 0.848 31.127 30.300 -0.037 0.000 1.091 190 R HN 0.205 nan 8.270 nan 0.000 0.540 191 G N -1.231 107.557 108.800 -0.021 0.000 2.334 191 G HA2 0.378 4.338 3.960 0.001 0.000 0.249 191 G HA3 0.378 4.338 3.960 0.001 0.000 0.249 191 G C -0.573 174.330 174.900 0.004 0.000 1.327 191 G CA -0.190 44.908 45.100 -0.003 0.000 0.979 191 G HN 1.009 nan 8.290 nan 0.000 0.471 192 G N -1.990 106.816 108.800 0.011 0.000 2.384 192 G HA2 0.425 4.386 3.960 0.001 0.000 0.668 192 G HA3 0.425 4.386 3.960 0.001 0.000 0.668 192 G C 1.103 176.017 174.900 0.022 0.000 1.280 192 G CA 0.883 45.993 45.100 0.017 0.000 0.992 192 G HN 2.179 nan 8.290 nan 0.000 0.512 193 S N -0.455 115.258 115.700 0.021 0.000 2.368 193 S HA 0.186 4.657 4.470 0.001 0.000 0.224 193 S C 2.714 177.326 174.600 0.020 0.000 1.029 193 S CA 2.117 60.328 58.200 0.018 0.000 0.988 193 S CB -0.575 62.630 63.200 0.008 0.000 0.838 193 S HN 2.126 nan 8.310 nan 0.000 0.462 194 A N 1.996 124.829 122.820 0.021 0.000 1.877 194 A HA 0.074 4.394 4.320 0.001 0.000 0.216 194 A C 2.350 179.959 177.584 0.041 0.000 1.186 194 A CA 1.638 53.692 52.037 0.030 0.000 0.620 194 A CB -0.778 18.237 19.000 0.025 0.000 0.822 194 A HN 0.512 nan 8.150 nan 0.000 0.443 195 M N -0.894 118.728 119.600 0.037 0.000 2.159 195 M HA -0.127 4.354 4.480 0.001 0.000 0.263 195 M C 2.110 178.437 176.300 0.046 0.000 1.063 195 M CA 1.934 57.260 55.300 0.044 0.000 1.110 195 M CB -0.316 32.306 32.600 0.037 0.000 1.374 195 M HN 0.473 nan 8.290 nan 0.000 0.411 196 T N 0.130 114.707 114.554 0.039 0.000 2.896 196 T HA 0.037 4.387 4.350 0.001 0.000 0.263 196 T C 1.752 176.472 174.700 0.034 0.000 1.050 196 T CA 1.211 63.334 62.100 0.039 0.000 1.140 196 T CB -0.165 68.726 68.868 0.039 0.000 0.877 196 T HN 0.458 nan 8.240 nan 0.000 0.457 197 A N 1.445 124.284 122.820 0.032 0.000 1.930 197 A HA 0.274 4.594 4.320 0.001 0.000 0.217 197 A C 2.597 180.204 177.584 0.038 0.000 1.175 197 A CA 1.554 53.607 52.037 0.027 0.000 0.627 197 A CB -0.943 18.070 19.000 0.023 0.000 0.815 197 A HN 0.476 nan 8.150 nan 0.000 0.443 198 A N -0.073 122.781 122.820 0.056 0.000 1.933 198 A HA 0.187 4.507 4.320 0.001 0.000 0.218 198 A C 2.454 180.069 177.584 0.053 0.000 1.175 198 A CA 1.909 53.992 52.037 0.076 0.000 0.628 198 A CB -0.872 18.192 19.000 0.107 0.000 0.814 198 A HN 0.965 nan 8.150 nan 0.000 0.444 199 A N -0.549 122.296 122.820 0.042 0.000 1.877 199 A HA -0.001 4.319 4.320 0.001 0.000 0.216 199 A C 2.234 179.826 177.584 0.012 0.000 1.186 199 A CA 1.753 53.806 52.037 0.027 0.000 0.620 199 A CB -0.961 18.058 19.000 0.032 0.000 0.822 199 A HN 0.362 nan 8.150 nan 0.000 0.443 200 V N 1.075 120.997 119.914 0.013 0.000 2.295 200 V HA -0.272 3.849 4.120 0.001 0.000 0.246 200 V C 2.323 178.415 176.094 -0.003 0.000 1.049 200 V CA 2.207 64.507 62.300 0.000 0.000 1.024 200 V CB -0.960 30.860 31.823 -0.004 0.000 0.648 200 V HN 0.558 nan 8.190 nan 0.000 0.447 201 N N 0.525 119.230 118.700 0.008 0.000 2.166 201 N HA -0.127 4.613 4.740 0.001 0.000 0.186 201 N C 1.817 177.325 175.510 -0.005 0.000 1.019 201 N CA 1.652 54.706 53.050 0.008 0.000 0.856 201 N CB -0.476 38.030 38.487 0.031 0.000 0.993 201 N HN 0.508 nan 8.380 nan 0.000 0.426 202 A N 0.525 123.342 122.820 -0.006 0.000 2.015 202 A HA 0.021 4.341 4.320 0.001 0.000 0.219 202 A C 2.140 179.698 177.584 -0.043 0.000 1.163 202 A CA 0.767 52.786 52.037 -0.031 0.000 0.646 202 A CB -0.344 18.639 19.000 -0.029 0.000 0.806 202 A HN 0.227 nan 8.150 nan 0.000 0.448 203 L N -1.458 119.745 121.223 -0.033 0.000 2.529 203 L HA 0.119 4.460 4.340 0.001 0.000 0.223 203 L C 2.600 179.450 176.870 -0.034 0.000 1.113 203 L CA 0.542 55.359 54.840 -0.038 0.000 0.861 203 L CB -0.154 41.885 42.059 -0.033 0.000 1.012 203 L HN 0.380 nan 8.230 nan 0.000 0.461 204 A N -1.030 121.773 122.820 -0.029 0.000 2.119 204 A HA 0.120 4.440 4.320 0.001 0.000 0.217 204 A C 1.071 178.637 177.584 -0.030 0.000 1.153 204 A CA 0.839 52.860 52.037 -0.027 0.000 0.692 204 A CB 0.072 19.059 19.000 -0.022 0.000 0.799 204 A HN 0.345 nan 8.150 nan 0.000 0.458 205 S N -5.078 110.600 115.700 -0.036 0.000 2.683 205 S HA 0.499 4.970 4.470 0.001 0.000 0.269 205 S C 0.783 175.353 174.600 -0.050 0.000 1.165 205 S CA 0.160 58.336 58.200 -0.039 0.000 0.840 205 S CB 0.527 63.706 63.200 -0.035 0.000 1.169 205 S HN 0.498 nan 8.310 nan 0.000 0.490 206 E N -0.096 120.073 120.200 -0.050 0.000 2.140 206 E HA 0.532 4.882 4.350 0.001 0.000 0.191 206 E C 0.598 177.154 176.600 -0.073 0.000 0.973 206 E CA 1.323 57.686 56.400 -0.062 0.000 0.829 206 E CB 0.034 29.703 29.700 -0.053 0.000 0.781 206 E HN 0.578 nan 8.360 nan 0.000 0.466 207 R N 0.000 120.466 120.500 -0.056 0.000 2.786 207 R HA 0.000 4.341 4.340 0.001 0.000 0.208 207 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 207 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535