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 2pdt_1_D DATA FIRST_RESID 45 DATA SEQUENCE YDIMGYLIQI MNRPNPQVEL GPVDTSCALI LCDLKQKDTP IVYASEAFLY DATA SEQUENCE MTGYSNAEVL GRNCRFLQSP DGMVKPKSTR KYVDSNTINT MRKAIDRNAE DATA SEQUENCE VQVEVVNFKK NGQRFVNFLT MIPVRDETGE YRYSMGFQCE 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.728 175.900 -0.287 0.000 1.272 45 Y CA 0.000 58.001 58.100 -0.165 0.000 1.940 45 Y CB 0.000 38.358 38.460 -0.170 0.000 1.050 46 D N 1.652 121.910 120.400 -0.237 0.000 2.713 46 D HA 0.227 4.867 4.640 -0.000 0.000 0.229 46 D C 0.942 176.821 176.300 -0.701 0.000 1.136 46 D CA 0.227 53.932 54.000 -0.491 0.000 1.010 46 D CB -0.010 40.436 40.800 -0.589 0.000 1.084 46 D HN 0.445 nan 8.370 nan 0.000 0.495 47 I N 1.103 121.428 120.570 -0.409 0.000 2.163 47 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 47 I C 2.246 178.252 176.117 -0.186 0.000 1.085 47 I CA 1.119 62.240 61.300 -0.298 0.000 1.347 47 I CB -0.697 37.033 38.000 -0.449 0.000 1.044 47 I HN 0.437 nan 8.210 nan 0.000 0.408 48 M N 0.220 119.715 119.600 -0.175 0.000 2.159 48 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 48 M C 2.304 178.543 176.300 -0.100 0.000 1.063 48 M CA 1.947 57.193 55.300 -0.091 0.000 1.110 48 M CB -0.844 31.712 32.600 -0.073 0.000 1.374 48 M HN 0.341 nan 8.290 nan 0.000 0.411 49 G N -0.740 107.927 108.800 -0.222 0.000 2.422 49 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 49 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 49 G C 1.020 175.868 174.900 -0.086 0.000 1.146 49 G CA 0.731 45.708 45.100 -0.205 0.000 0.769 49 G HN 0.359 nan 8.290 nan 0.000 0.547 50 Y N 0.402 120.691 120.300 -0.018 0.000 2.263 50 Y HA 0.176 4.726 4.550 -0.000 0.000 0.292 50 Y C 2.711 178.645 175.900 0.057 0.000 1.130 50 Y CA -0.083 58.022 58.100 0.009 0.000 1.179 50 Y CB -0.725 37.715 38.460 -0.033 0.000 0.998 50 Y HN 0.073 nan 8.280 nan 0.000 0.532 51 L N -0.573 120.770 121.223 0.199 0.000 2.042 51 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 51 L C 2.178 179.128 176.870 0.133 0.000 1.076 51 L CA 1.438 56.393 54.840 0.192 0.000 0.749 51 L CB -0.584 41.565 42.059 0.151 0.000 0.893 51 L HN 0.187 nan 8.230 nan 0.000 0.432 52 I N -0.911 119.712 120.570 0.089 0.000 2.315 52 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 52 I C 2.696 178.859 176.117 0.076 0.000 1.117 52 I CA 1.081 62.418 61.300 0.062 0.000 1.404 52 I CB -0.285 37.733 38.000 0.031 0.000 1.071 52 I HN 0.373 nan 8.210 nan 0.000 0.419 53 Q N 1.403 121.268 119.800 0.109 0.000 2.050 53 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 53 Q C 2.381 178.446 176.000 0.109 0.000 0.980 53 Q CA 1.810 57.683 55.803 0.116 0.000 0.840 53 Q CB -0.021 28.821 28.738 0.174 0.000 0.898 53 Q HN 0.507 nan 8.270 nan 0.000 0.424 54 I N 0.335 120.985 120.570 0.133 0.000 2.142 54 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 54 I C 2.507 178.658 176.117 0.057 0.000 1.078 54 I CA 1.296 62.662 61.300 0.111 0.000 1.343 54 I CB -0.229 37.863 38.000 0.153 0.000 1.046 54 I HN 0.334 nan 8.210 nan 0.000 0.405 55 M N -0.007 119.621 119.600 0.047 0.000 2.358 55 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 55 M C 1.313 177.626 176.300 0.022 0.000 1.064 55 M CA 1.379 56.690 55.300 0.019 0.000 1.093 55 M CB -0.406 32.206 32.600 0.020 0.000 1.401 55 M HN 0.290 nan 8.290 nan 0.000 0.440 56 N N 0.774 119.495 118.700 0.036 0.000 2.280 56 N HA 0.037 4.777 4.740 -0.000 0.000 0.192 56 N C -0.027 175.504 175.510 0.034 0.000 1.109 56 N CA 0.018 53.087 53.050 0.031 0.000 0.855 56 N CB 0.179 38.686 38.487 0.033 0.000 0.974 56 N HN 0.479 nan 8.380 nan 0.000 0.482 57 R N 2.165 122.690 120.500 0.043 0.000 2.585 57 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 57 R C -1.746 174.576 176.300 0.036 0.000 1.018 57 R CA -0.580 55.549 56.100 0.048 0.000 1.072 57 R CB 0.147 30.486 30.300 0.064 0.000 0.953 57 R HN -0.058 nan 8.270 nan 0.000 0.419 58 P HA -0.059 nan 4.420 nan 0.000 0.235 58 P C -0.577 176.740 177.300 0.028 0.000 1.177 58 P CA 0.564 63.681 63.100 0.027 0.000 0.785 58 P CB 0.193 31.909 31.700 0.025 0.000 0.885 59 N N 0.702 119.424 118.700 0.038 0.000 2.839 59 N HA 0.151 4.890 4.740 -0.000 0.000 0.314 59 N C -2.374 173.152 175.510 0.027 0.000 1.449 59 N CA -1.616 51.455 53.050 0.034 0.000 1.050 59 N CB -0.203 38.313 38.487 0.048 0.000 1.364 59 N HN 0.205 nan 8.380 nan 0.000 0.512 60 P HA 0.109 nan 4.420 nan 0.000 0.269 60 P C 0.025 177.328 177.300 0.005 0.000 1.252 60 P CA 0.147 63.253 63.100 0.010 0.000 0.780 60 P CB 1.245 32.948 31.700 0.004 0.000 0.829 61 Q N 1.428 121.229 119.800 0.001 0.000 2.319 61 Q HA 0.195 4.535 4.340 -0.000 0.000 0.209 61 Q C 0.486 176.484 176.000 -0.003 0.000 0.884 61 Q CA 0.191 55.993 55.803 -0.002 0.000 0.938 61 Q CB 0.821 29.554 28.738 -0.008 0.000 1.098 61 Q HN 0.322 nan 8.270 nan 0.000 0.517 62 V N 0.498 120.409 119.914 -0.004 0.000 3.078 62 V HA 0.282 4.402 4.120 -0.000 0.000 0.311 62 V C -0.232 175.862 176.094 -0.001 0.000 1.138 62 V CA -0.915 61.385 62.300 0.001 0.000 1.007 62 V CB 2.804 34.624 31.823 -0.005 0.000 1.045 62 V HN -0.090 nan 8.190 nan 0.000 0.432 63 E N 1.781 121.991 120.200 0.016 0.000 2.026 63 E HA 0.206 4.556 4.350 -0.000 0.000 0.253 63 E C 0.213 176.813 176.600 0.000 0.000 1.056 63 E CA -0.234 56.170 56.400 0.006 0.000 0.927 63 E CB 1.132 30.842 29.700 0.017 0.000 1.172 63 E HN 0.635 nan 8.360 nan 0.000 0.445 64 L N 2.910 124.103 121.223 -0.049 0.000 2.127 64 L HA 0.192 4.532 4.340 -0.000 0.000 0.203 64 L C 0.926 177.733 176.870 -0.106 0.000 1.080 64 L CA 1.842 56.613 54.840 -0.114 0.000 0.768 64 L CB -0.361 41.545 42.059 -0.254 0.000 0.924 64 L HN 0.596 nan 8.230 nan 0.000 0.444 65 G N -0.569 108.182 108.800 -0.081 0.000 2.829 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.628 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.628 65 G C -2.426 172.433 174.900 -0.068 0.000 1.412 65 G CA -0.376 44.689 45.100 -0.058 0.000 0.864 65 G HN 0.406 nan 8.290 nan 0.000 0.544 66 P HA 0.479 nan 4.420 nan 0.000 0.268 66 P C -0.267 177.026 177.300 -0.013 0.000 1.205 66 P CA 0.056 63.143 63.100 -0.021 0.000 0.771 66 P CB 1.674 33.371 31.700 -0.004 0.000 0.858 67 V N 2.211 122.131 119.914 0.010 0.000 3.078 67 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 67 V C -1.429 174.735 176.094 0.117 0.000 1.138 67 V CA -0.568 61.775 62.300 0.072 0.000 1.007 67 V CB 2.538 34.409 31.823 0.080 0.000 1.045 67 V HN 0.820 nan 8.190 nan 0.000 0.432 68 D N 0.661 121.147 120.400 0.144 0.000 2.744 68 D HA 0.329 4.968 4.640 -0.000 0.000 0.304 68 D C 0.593 176.981 176.300 0.146 0.000 1.179 68 D CA 0.381 54.456 54.000 0.124 0.000 1.024 68 D CB 1.252 42.102 40.800 0.083 0.000 1.453 68 D HN 0.618 nan 8.370 nan 0.000 0.529 69 T N -3.096 111.528 114.554 0.116 0.000 3.155 69 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 69 T C 1.420 176.196 174.700 0.126 0.000 1.160 69 T CA 0.993 63.169 62.100 0.125 0.000 1.075 69 T CB -0.633 68.298 68.868 0.105 0.000 0.921 69 T HN 0.432 nan 8.240 nan 0.000 0.533 70 S N 0.269 116.035 115.700 0.111 0.000 2.593 70 S HA 0.128 4.598 4.470 -0.000 0.000 0.217 70 S C 1.047 175.716 174.600 0.115 0.000 0.966 70 S CA -0.258 58.002 58.200 0.100 0.000 0.914 70 S CB -1.244 62.002 63.200 0.076 0.000 0.776 70 S HN 0.826 nan 8.310 nan 0.000 0.523 71 C N 0.326 119.711 119.300 0.141 0.000 2.531 71 C HA 0.942 5.402 4.460 -0.000 0.000 0.369 71 C C 0.695 175.786 174.990 0.169 0.000 1.258 71 C CA -1.045 58.066 59.018 0.155 0.000 1.876 71 C CB 0.402 28.248 27.740 0.178 0.000 2.256 71 C HN 0.480 nan 8.230 nan 0.000 0.510 72 A N 1.457 124.384 122.820 0.178 0.000 2.484 72 A HA 0.551 4.871 4.320 -0.000 0.000 0.268 72 A C -0.332 177.344 177.584 0.153 0.000 1.114 72 A CA 0.204 52.367 52.037 0.210 0.000 0.780 72 A CB -0.889 18.242 19.000 0.218 0.000 1.061 72 A HN 1.705 nan 8.150 nan 0.000 0.505 73 L N 1.488 122.745 121.223 0.057 0.000 2.568 73 L HA 0.944 5.284 4.340 -0.000 0.000 0.257 73 L C -0.757 175.937 176.870 -0.295 0.000 1.024 73 L CA -0.864 53.859 54.840 -0.196 0.000 0.854 73 L CB 1.531 43.410 42.059 -0.299 0.000 1.460 73 L HN 0.814 nan 8.230 nan 0.000 0.409 74 I N -0.767 119.563 120.570 -0.400 0.000 3.004 74 I HA 0.767 4.937 4.170 -0.000 0.000 0.305 74 I C -2.003 173.965 176.117 -0.249 0.000 1.312 74 I CA -1.055 60.019 61.300 -0.377 0.000 0.992 74 I CB 2.395 39.999 38.000 -0.661 0.000 1.282 74 I HN 0.755 nan 8.210 nan 0.000 0.449 75 L N 4.258 125.393 121.223 -0.148 0.000 2.356 75 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 75 L C -1.036 175.745 176.870 -0.148 0.000 0.996 75 L CA 0.142 54.880 54.840 -0.171 0.000 0.822 75 L CB 1.403 43.314 42.059 -0.246 0.000 1.256 75 L HN 0.871 nan 8.230 nan 0.000 0.413 76 C N 2.470 121.722 119.300 -0.080 0.000 2.493 76 C HA 0.488 4.948 4.460 -0.000 0.000 0.326 76 C C -0.363 174.671 174.990 0.073 0.000 1.200 76 C CA -0.907 58.094 59.018 -0.029 0.000 1.739 76 C CB 1.532 29.241 27.740 -0.053 0.000 2.300 76 C HN 0.699 nan 8.230 nan 0.000 0.500 77 D N 1.467 121.902 120.400 0.058 0.000 2.313 77 D HA 0.251 4.891 4.640 -0.000 0.000 0.239 77 D C 0.652 176.906 176.300 -0.077 0.000 1.142 77 D CA -0.038 53.961 54.000 -0.002 0.000 0.847 77 D CB 0.916 41.737 40.800 0.035 0.000 1.082 77 D HN 0.504 nan 8.370 nan 0.000 0.480 78 L N 3.113 124.248 121.223 -0.145 0.000 2.478 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.223 78 L C 1.766 178.576 176.870 -0.099 0.000 1.140 78 L CA 0.595 55.373 54.840 -0.105 0.000 0.842 78 L CB 0.037 42.037 42.059 -0.098 0.000 0.953 78 L HN 0.097 nan 8.230 nan 0.000 0.452 79 K N -0.472 119.848 120.400 -0.133 0.000 2.367 79 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 79 K C 0.350 176.919 176.600 -0.051 0.000 1.027 79 K CA 0.265 56.496 56.287 -0.093 0.000 1.075 79 K CB 0.303 32.731 32.500 -0.119 0.000 0.845 79 K HN 0.220 nan 8.250 nan 0.000 0.529 80 Q N 0.419 120.195 119.800 -0.039 0.000 2.226 80 Q HA 0.192 4.532 4.340 -0.000 0.000 0.256 80 Q C -0.739 175.256 176.000 -0.007 0.000 0.962 80 Q CA -0.727 55.071 55.803 -0.008 0.000 0.887 80 Q CB 1.601 30.349 28.738 0.016 0.000 1.282 80 Q HN -0.086 nan 8.270 nan 0.000 0.449 81 K N 1.751 122.152 120.400 0.001 0.000 2.437 81 K HA -0.163 4.157 4.320 -0.000 0.000 0.277 81 K C -0.579 176.023 176.600 0.004 0.000 1.073 81 K CA 0.712 56.999 56.287 0.001 0.000 1.105 81 K CB 0.051 32.554 32.500 0.005 0.000 0.881 81 K HN 0.640 nan 8.250 nan 0.000 0.475 82 D N 2.834 123.234 120.400 -0.002 0.000 3.091 82 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 82 D C -1.065 175.234 176.300 -0.001 0.000 1.129 82 D CA 1.538 55.538 54.000 0.001 0.000 0.913 82 D CB -1.441 39.365 40.800 0.010 0.000 1.101 82 D HN 0.876 nan 8.370 nan 0.000 0.426 83 T N -1.022 113.525 114.554 -0.010 0.000 3.357 83 T HA -0.185 4.165 4.350 -0.000 0.000 0.422 83 T C -2.211 172.485 174.700 -0.006 0.000 0.768 83 T CA 0.749 62.839 62.100 -0.017 0.000 2.153 83 T CB -0.899 67.952 68.868 -0.029 0.000 1.688 83 T HN 0.383 nan 8.240 nan 0.000 0.659 84 P HA 0.382 nan 4.420 nan 0.000 0.274 84 P C 0.392 177.695 177.300 0.006 0.000 1.231 84 P CA -0.645 62.467 63.100 0.020 0.000 0.790 84 P CB 0.817 32.537 31.700 0.034 0.000 0.951 85 I N 2.477 123.049 120.570 0.003 0.000 2.452 85 I HA -0.023 4.147 4.170 -0.000 0.000 0.287 85 I C 1.570 177.675 176.117 -0.021 0.000 1.079 85 I CA -0.016 61.260 61.300 -0.040 0.000 1.387 85 I CB 0.951 38.925 38.000 -0.043 0.000 1.404 85 I HN 0.199 nan 8.210 nan 0.000 0.522 86 V N 4.254 124.127 119.914 -0.067 0.000 3.528 86 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 86 V C -0.366 175.706 176.094 -0.037 0.000 1.404 86 V CA -0.219 62.048 62.300 -0.055 0.000 1.065 86 V CB -0.593 31.119 31.823 -0.185 0.000 0.904 86 V HN 0.714 nan 8.190 nan 0.000 0.435 87 Y N -0.108 120.074 120.300 -0.197 0.000 2.393 87 Y HA 0.677 5.227 4.550 -0.000 0.000 0.320 87 Y C -1.104 174.702 175.900 -0.156 0.000 1.241 87 Y CA -0.274 57.740 58.100 -0.143 0.000 1.122 87 Y CB 0.939 39.278 38.460 -0.202 0.000 1.322 87 Y HN 0.245 nan 8.280 nan 0.000 0.441 88 A N 3.855 126.103 122.820 -0.954 0.000 2.374 88 A HA 0.696 5.016 4.320 -0.000 0.000 0.305 88 A C -0.737 176.432 177.584 -0.691 0.000 1.053 88 A CA -0.230 51.421 52.037 -0.643 0.000 0.726 88 A CB 1.024 19.918 19.000 -0.178 0.000 1.229 88 A HN 1.166 nan 8.150 nan 0.000 0.431 89 S N 1.504 117.023 115.700 -0.302 0.000 2.592 89 S HA 0.236 4.706 4.470 -0.000 0.000 0.271 89 S C 0.644 175.286 174.600 0.071 0.000 1.326 89 S CA 0.080 58.250 58.200 -0.050 0.000 1.024 89 S CB 0.820 64.092 63.200 0.120 0.000 0.921 89 S HN 0.711 nan 8.310 nan 0.000 0.527 90 E N 1.725 121.972 120.200 0.079 0.000 2.114 90 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 90 E C 2.296 178.993 176.600 0.161 0.000 1.008 90 E CA 1.515 57.977 56.400 0.103 0.000 0.810 90 E CB -0.513 29.233 29.700 0.078 0.000 0.739 90 E HN 0.878 nan 8.360 nan 0.000 0.456 91 A N 0.673 123.596 122.820 0.172 0.000 1.978 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 91 A C 1.900 179.591 177.584 0.178 0.000 1.170 91 A CA 1.115 53.281 52.037 0.213 0.000 0.636 91 A CB -0.588 18.519 19.000 0.179 0.000 0.810 91 A HN 0.339 nan 8.150 nan 0.000 0.448 92 F N 0.447 120.422 119.950 0.041 0.000 2.074 92 F HA -0.060 4.467 4.527 -0.000 0.000 0.293 92 F C 1.916 177.735 175.800 0.031 0.000 1.116 92 F CA 1.612 59.617 58.000 0.007 0.000 1.212 92 F CB -0.469 38.517 39.000 -0.024 0.000 0.998 92 F HN 0.126 nan 8.300 nan 0.000 0.471 93 L N -0.525 120.752 121.223 0.090 0.000 2.051 93 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 93 L C 2.478 179.338 176.870 -0.017 0.000 1.076 93 L CA 2.017 56.882 54.840 0.042 0.000 0.758 93 L CB -1.173 40.970 42.059 0.140 0.000 0.890 93 L HN 0.369 nan 8.230 nan 0.000 0.433 94 Y N 0.314 120.571 120.300 -0.072 0.000 2.109 94 Y HA -0.294 4.256 4.550 -0.000 0.000 0.285 94 Y C 2.656 178.467 175.900 -0.149 0.000 1.131 94 Y CA 1.768 59.818 58.100 -0.083 0.000 1.121 94 Y CB -0.486 37.943 38.460 -0.052 0.000 0.987 94 Y HN 0.043 nan 8.280 nan 0.000 0.495 95 M N 0.062 119.253 119.600 -0.682 0.000 2.106 95 M HA -0.224 4.255 4.480 -0.000 0.000 0.259 95 M C 1.988 177.891 176.300 -0.661 0.000 1.068 95 M CA 2.830 57.647 55.300 -0.805 0.000 1.100 95 M CB -0.432 31.844 32.600 -0.539 0.000 1.351 95 M HN 0.585 nan 8.290 nan 0.000 0.404 96 T N -3.657 110.592 114.554 -0.508 0.000 3.035 96 T HA 0.268 4.618 4.350 -0.000 0.000 0.259 96 T C 1.515 176.206 174.700 -0.015 0.000 1.078 96 T CA 1.085 63.058 62.100 -0.211 0.000 1.132 96 T CB 0.050 68.749 68.868 -0.282 0.000 0.900 96 T HN 0.691 nan 8.240 nan 0.000 0.480 97 G N 0.100 108.839 108.800 -0.102 0.000 2.176 97 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.232 97 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.232 97 G C -0.167 174.643 174.900 -0.150 0.000 0.986 97 G CA 0.008 45.031 45.100 -0.127 0.000 0.643 97 G HN 0.615 nan 8.290 nan 0.000 0.522 98 Y N 1.774 122.065 120.300 -0.015 0.000 2.403 98 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 98 Y C 1.212 177.134 175.900 0.037 0.000 1.226 98 Y CA -0.311 57.808 58.100 0.032 0.000 1.235 98 Y CB 1.354 39.869 38.460 0.092 0.000 1.248 98 Y HN 0.355 nan 8.280 nan 0.000 0.489 99 S N -0.226 115.590 115.700 0.193 0.000 2.661 99 S HA 0.122 4.592 4.470 -0.000 0.000 0.265 99 S C 0.957 175.643 174.600 0.143 0.000 1.225 99 S CA -0.233 58.043 58.200 0.127 0.000 0.986 99 S CB 0.614 63.863 63.200 0.081 0.000 1.008 99 S HN 0.871 nan 8.310 nan 0.000 0.565 100 N N 0.185 118.944 118.700 0.099 0.000 2.142 100 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 100 N C 1.908 177.463 175.510 0.075 0.000 1.023 100 N CA 0.930 54.030 53.050 0.082 0.000 0.852 100 N CB -0.460 38.058 38.487 0.051 0.000 0.998 100 N HN 0.770 nan 8.380 nan 0.000 0.424 101 A N 0.940 123.798 122.820 0.064 0.000 2.019 101 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 101 A C 1.751 179.359 177.584 0.041 0.000 1.164 101 A CA 1.230 53.296 52.037 0.049 0.000 0.644 101 A CB -0.335 18.690 19.000 0.040 0.000 0.805 101 A HN 0.451 nan 8.150 nan 0.000 0.449 102 E N -0.624 119.615 120.200 0.064 0.000 2.435 102 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 102 E C 1.740 178.306 176.600 -0.058 0.000 1.029 102 E CA 0.981 57.404 56.400 0.039 0.000 0.865 102 E CB 0.082 29.885 29.700 0.172 0.000 0.833 102 E HN 0.674 nan 8.360 nan 0.000 0.510 103 V N -2.053 117.881 119.914 0.033 0.000 3.151 103 V HA 0.119 4.239 4.120 -0.000 0.000 0.241 103 V C 0.674 176.809 176.094 0.068 0.000 1.173 103 V CA -0.277 62.067 62.300 0.072 0.000 1.154 103 V CB -0.080 31.913 31.823 0.282 0.000 0.898 103 V HN -0.051 nan 8.190 nan 0.000 0.473 104 L N 2.755 124.010 121.223 0.053 0.000 2.525 104 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 104 L C 1.584 178.478 176.870 0.040 0.000 1.218 104 L CA 2.121 56.989 54.840 0.046 0.000 0.878 104 L CB -0.006 42.086 42.059 0.055 0.000 1.127 104 L HN 0.696 nan 8.230 nan 0.000 0.492 105 G N 2.215 111.043 108.800 0.046 0.000 2.299 105 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.237 105 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.237 105 G C 0.511 175.434 174.900 0.039 0.000 1.027 105 G CA 0.078 45.203 45.100 0.041 0.000 0.619 105 G HN 0.534 nan 8.290 nan 0.000 0.513 106 R N 0.683 121.212 120.500 0.048 0.000 2.643 106 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 106 R C 0.334 176.712 176.300 0.130 0.000 0.995 106 R CA -0.657 55.488 56.100 0.075 0.000 1.032 106 R CB 0.466 30.789 30.300 0.039 0.000 1.126 106 R HN 0.265 nan 8.270 nan 0.000 0.505 107 N N 0.393 119.171 118.700 0.130 0.000 2.508 107 N HA -0.066 4.674 4.740 -0.000 0.000 0.264 107 N C 0.213 175.809 175.510 0.144 0.000 1.216 107 N CA 0.051 53.159 53.050 0.096 0.000 0.943 107 N CB 1.000 39.525 38.487 0.062 0.000 1.113 107 N HN 0.567 nan 8.380 nan 0.000 0.447 108 C N 3.481 122.776 119.300 -0.007 0.000 2.511 108 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 108 C C 2.366 177.160 174.990 -0.326 0.000 1.451 108 C CA -0.120 58.776 59.018 -0.203 0.000 1.735 108 C CB -1.652 25.974 27.740 -0.191 0.000 1.704 108 C HN 0.806 nan 8.230 nan 0.000 0.571 109 R N 0.534 120.962 120.500 -0.119 0.000 2.237 109 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 109 R C 1.861 178.123 176.300 -0.064 0.000 1.080 109 R CA 1.941 57.989 56.100 -0.086 0.000 0.995 109 R CB -1.050 29.247 30.300 -0.005 0.000 0.875 109 R HN 0.582 nan 8.270 nan 0.000 0.462 110 F N 0.892 120.845 119.950 0.005 0.000 2.250 110 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 110 F C 1.588 177.419 175.800 0.052 0.000 1.077 110 F CA 0.644 58.654 58.000 0.016 0.000 1.348 110 F CB -0.552 38.430 39.000 -0.030 0.000 1.040 110 F HN -0.103 nan 8.300 nan 0.000 0.509 111 L N 0.357 121.213 121.223 -0.612 0.000 2.261 111 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 111 L C 2.290 179.162 176.870 0.003 0.000 1.114 111 L CA 1.286 55.957 54.840 -0.281 0.000 0.777 111 L CB -0.952 40.871 42.059 -0.393 0.000 0.910 111 L HN 0.312 nan 8.230 nan 0.000 0.440 112 Q N -1.010 118.801 119.800 0.018 0.000 2.541 112 Q HA -0.017 4.323 4.340 -0.000 0.000 0.215 112 Q C 0.535 176.791 176.000 0.428 0.000 0.977 112 Q CA 0.179 56.066 55.803 0.140 0.000 0.934 112 Q CB 0.167 28.944 28.738 0.065 0.000 0.988 112 Q HN 0.218 nan 8.270 nan 0.000 0.521 113 S N 0.296 116.256 115.700 0.433 0.000 2.571 113 S HA 0.310 4.780 4.470 -0.000 0.000 0.284 113 S C -2.468 172.219 174.600 0.145 0.000 1.128 113 S CA -1.858 56.528 58.200 0.311 0.000 0.970 113 S CB 1.306 64.633 63.200 0.212 0.000 1.039 113 S HN -0.099 nan 8.310 nan 0.000 0.485 114 P HA 0.154 nan 4.420 nan 0.000 0.285 114 P C -0.474 176.772 177.300 -0.089 0.000 1.521 114 P CA 0.486 63.326 63.100 -0.435 0.000 0.792 114 P CB -0.530 30.589 31.700 -0.969 0.000 1.613 115 D N -4.154 116.281 120.400 0.058 0.000 2.601 115 D HA 0.074 4.714 4.640 -0.000 0.000 0.350 115 D C 1.149 177.547 176.300 0.163 0.000 1.386 115 D CA 0.171 54.223 54.000 0.087 0.000 0.929 115 D CB -1.021 39.801 40.800 0.037 0.000 1.456 115 D HN 0.085 nan 8.370 nan 0.000 0.430 116 G N 1.012 109.971 108.800 0.265 0.000 2.187 116 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.261 116 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.261 116 G C -0.011 175.002 174.900 0.189 0.000 1.000 116 G CA 0.689 45.975 45.100 0.309 0.000 0.718 116 G HN 0.308 nan 8.290 nan 0.000 0.519 117 M N 0.421 120.112 119.600 0.152 0.000 2.027 117 M HA 0.577 5.056 4.480 -0.000 0.000 0.329 117 M C -0.343 176.018 176.300 0.101 0.000 0.971 117 M CA -0.762 54.599 55.300 0.102 0.000 0.933 117 M CB 1.125 33.764 32.600 0.066 0.000 1.392 117 M HN 0.320 nan 8.290 nan 0.000 0.394 118 V N 6.340 126.319 119.914 0.108 0.000 2.577 118 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 118 V C -0.590 175.543 176.094 0.065 0.000 1.052 118 V CA -0.739 61.611 62.300 0.084 0.000 0.891 118 V CB 1.603 33.488 31.823 0.104 0.000 1.017 118 V HN 0.803 nan 8.190 nan 0.000 0.436 119 K N 6.282 126.705 120.400 0.039 0.000 2.185 119 K HA 0.572 4.892 4.320 -0.000 0.000 0.271 119 K C -2.872 173.740 176.600 0.021 0.000 1.013 119 K CA -1.618 54.686 56.287 0.028 0.000 0.943 119 K CB 0.934 33.444 32.500 0.017 0.000 0.998 119 K HN 0.389 nan 8.250 nan 0.000 0.468 120 P HA -0.008 nan 4.420 nan 0.000 0.269 120 P C -0.324 176.978 177.300 0.002 0.000 1.215 120 P CA 0.066 63.172 63.100 0.010 0.000 0.780 120 P CB 0.401 32.107 31.700 0.010 0.000 0.898 121 K N -1.859 118.540 120.400 -0.003 0.000 3.606 121 K HA -0.155 4.165 4.320 -0.000 0.000 0.279 121 K C 0.406 177.000 176.600 -0.010 0.000 1.137 121 K CA 1.524 57.806 56.287 -0.008 0.000 1.058 121 K CB -2.837 29.659 32.500 -0.007 0.000 1.343 121 K HN 0.729 nan 8.250 nan 0.000 0.462 122 S N 1.315 117.009 115.700 -0.009 0.000 2.572 122 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 122 S C 0.266 174.852 174.600 -0.022 0.000 1.341 122 S CA -0.188 58.003 58.200 -0.015 0.000 1.043 122 S CB 1.071 64.264 63.200 -0.013 0.000 0.887 122 S HN 0.162 nan 8.310 nan 0.000 0.516 123 T N 4.020 118.556 114.554 -0.031 0.000 2.743 123 T HA 0.227 4.577 4.350 -0.000 0.000 0.290 123 T C 0.352 175.016 174.700 -0.059 0.000 0.908 123 T CA -0.257 61.819 62.100 -0.040 0.000 1.092 123 T CB -0.203 68.640 68.868 -0.042 0.000 0.882 123 T HN 0.505 nan 8.240 nan 0.000 0.531 124 R N 3.166 123.634 120.500 -0.053 0.000 2.623 124 R HA 0.064 4.404 4.340 -0.000 0.000 0.271 124 R C 1.869 178.082 176.300 -0.145 0.000 1.043 124 R CA -0.089 55.967 56.100 -0.073 0.000 1.083 124 R CB 0.464 30.752 30.300 -0.020 0.000 0.974 124 R HN 0.557 nan 8.270 nan 0.000 0.436 125 K N 2.233 122.445 120.400 -0.313 0.000 2.314 125 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 125 K C 0.243 176.538 176.600 -0.510 0.000 1.045 125 K CA 1.364 57.356 56.287 -0.491 0.000 0.988 125 K CB 0.336 32.387 32.500 -0.749 0.000 0.783 125 K HN 0.539 nan 8.250 nan 0.000 0.484 126 Y N 0.910 121.250 120.300 0.066 0.000 2.445 126 Y HA 0.289 4.838 4.550 -0.000 0.000 0.247 126 Y C 0.566 176.513 175.900 0.079 0.000 1.129 126 Y CA -0.830 57.340 58.100 0.116 0.000 1.251 126 Y CB 0.857 39.478 38.460 0.268 0.000 1.176 126 Y HN -0.273 nan 8.280 nan 0.000 0.522 127 V N 1.066 121.054 119.914 0.123 0.000 2.604 127 V HA 0.157 4.277 4.120 -0.000 0.000 0.305 127 V C -0.297 175.806 176.094 0.014 0.000 1.043 127 V CA -1.561 60.772 62.300 0.055 0.000 0.888 127 V CB 2.077 33.918 31.823 0.030 0.000 0.995 127 V HN 0.078 nan 8.190 nan 0.000 0.429 128 D N 2.790 123.192 120.400 0.003 0.000 2.450 128 D HA 0.024 4.664 4.640 -0.000 0.000 0.247 128 D C 1.130 177.420 176.300 -0.016 0.000 1.162 128 D CA 0.301 54.297 54.000 -0.007 0.000 0.879 128 D CB 1.583 42.377 40.800 -0.009 0.000 1.163 128 D HN 0.519 nan 8.370 nan 0.000 0.472 129 S N 3.549 119.238 115.700 -0.018 0.000 2.383 129 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 129 S C 1.626 176.212 174.600 -0.023 0.000 1.030 129 S CA 1.328 59.516 58.200 -0.021 0.000 1.002 129 S CB -0.229 62.959 63.200 -0.021 0.000 0.829 129 S HN 0.689 nan 8.310 nan 0.000 0.467 130 N N 0.878 119.565 118.700 -0.021 0.000 2.188 130 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 130 N C 1.570 177.063 175.510 -0.030 0.000 1.018 130 N CA 1.803 54.839 53.050 -0.023 0.000 0.858 130 N CB -0.334 38.141 38.487 -0.020 0.000 0.989 130 N HN 0.239 nan 8.380 nan 0.000 0.426 131 T N 0.387 114.922 114.554 -0.032 0.000 2.777 131 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 131 T C 1.829 176.502 174.700 -0.046 0.000 1.040 131 T CA 1.117 63.191 62.100 -0.043 0.000 1.141 131 T CB -0.215 68.626 68.868 -0.046 0.000 0.868 131 T HN 0.227 nan 8.240 nan 0.000 0.444 132 I N 1.429 121.976 120.570 -0.039 0.000 2.361 132 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 132 I C 2.170 178.264 176.117 -0.037 0.000 1.133 132 I CA 1.126 62.403 61.300 -0.039 0.000 1.413 132 I CB -0.414 37.568 38.000 -0.030 0.000 1.073 132 I HN 0.195 nan 8.210 nan 0.000 0.424 133 N N 0.049 118.729 118.700 -0.034 0.000 2.216 133 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 133 N C 1.780 177.268 175.510 -0.037 0.000 1.017 133 N CA 1.326 54.357 53.050 -0.032 0.000 0.861 133 N CB -0.199 38.272 38.487 -0.027 0.000 0.986 133 N HN 0.149 nan 8.380 nan 0.000 0.428 134 T N 0.769 115.299 114.554 -0.040 0.000 2.720 134 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 134 T C 1.838 176.508 174.700 -0.051 0.000 1.037 134 T CA 1.106 63.180 62.100 -0.044 0.000 1.144 134 T CB -0.162 68.677 68.868 -0.048 0.000 0.864 134 T HN 0.216 nan 8.240 nan 0.000 0.444 135 M N 0.257 119.824 119.600 -0.055 0.000 2.086 135 M HA -0.067 4.412 4.480 -0.000 0.000 0.261 135 M C 2.562 178.830 176.300 -0.054 0.000 1.067 135 M CA 1.518 56.783 55.300 -0.059 0.000 1.116 135 M CB -0.418 32.145 32.600 -0.062 0.000 1.348 135 M HN 0.094 nan 8.290 nan 0.000 0.407 136 R N 0.925 121.396 120.500 -0.047 0.000 2.081 136 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 136 R C 2.016 178.289 176.300 -0.045 0.000 1.131 136 R CA 1.659 57.733 56.100 -0.043 0.000 0.960 136 R CB 0.010 30.288 30.300 -0.036 0.000 0.856 136 R HN 0.283 nan 8.270 nan 0.000 0.436 137 K N -0.461 119.913 120.400 -0.043 0.000 2.148 137 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 137 K C 2.013 178.581 176.600 -0.053 0.000 1.050 137 K CA 1.140 57.401 56.287 -0.043 0.000 0.942 137 K CB -0.014 32.463 32.500 -0.038 0.000 0.724 137 K HN 0.212 nan 8.250 nan 0.000 0.446 138 A N 1.312 124.097 122.820 -0.058 0.000 1.898 138 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 138 A C 2.072 179.604 177.584 -0.086 0.000 1.181 138 A CA 1.165 53.160 52.037 -0.070 0.000 0.620 138 A CB -0.480 18.480 19.000 -0.067 0.000 0.819 138 A HN 0.153 nan 8.150 nan 0.000 0.442 139 I N -0.595 119.929 120.570 -0.077 0.000 2.315 139 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 139 I C 2.116 178.182 176.117 -0.085 0.000 1.117 139 I CA 1.400 62.650 61.300 -0.083 0.000 1.404 139 I CB -0.300 37.660 38.000 -0.067 0.000 1.071 139 I HN 0.321 nan 8.210 nan 0.000 0.419 140 D N 0.970 121.329 120.400 -0.069 0.000 2.149 140 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 140 D C 2.151 178.410 176.300 -0.068 0.000 0.972 140 D CA 1.033 54.998 54.000 -0.059 0.000 0.835 140 D CB 0.160 40.933 40.800 -0.045 0.000 0.966 140 D HN 0.276 nan 8.370 nan 0.000 0.476 141 R N 0.113 120.566 120.500 -0.079 0.000 2.297 141 R HA 0.058 4.398 4.340 -0.000 0.000 0.197 141 R C 0.141 176.356 176.300 -0.143 0.000 0.943 141 R CA -0.066 55.983 56.100 -0.085 0.000 1.038 141 R CB 0.222 30.480 30.300 -0.069 0.000 0.957 141 R HN 0.044 nan 8.270 nan 0.000 0.484 142 N N -0.038 118.544 118.700 -0.197 0.000 2.758 142 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 142 N C -1.207 174.092 175.510 -0.353 0.000 1.076 142 N CA 1.137 53.962 53.050 -0.376 0.000 0.696 142 N CB -0.980 37.154 38.487 -0.589 0.000 0.979 142 N HN 0.302 nan 8.380 nan 0.000 0.550 143 A N 0.165 122.865 122.820 -0.201 0.000 2.342 143 A HA 0.531 4.851 4.320 -0.000 0.000 0.323 143 A C 0.330 177.851 177.584 -0.106 0.000 1.125 143 A CA -0.645 51.310 52.037 -0.137 0.000 0.785 143 A CB 1.169 20.115 19.000 -0.090 0.000 1.221 143 A HN 0.229 nan 8.150 nan 0.000 0.463 144 E N 0.170 120.324 120.200 -0.077 0.000 2.415 144 E HA 0.333 4.683 4.350 -0.000 0.000 0.262 144 E C -0.533 176.039 176.600 -0.046 0.000 1.038 144 E CA 0.160 56.532 56.400 -0.047 0.000 0.921 144 E CB 1.197 30.883 29.700 -0.024 0.000 0.950 144 E HN 0.465 nan 8.360 nan 0.000 0.438 145 V N 1.673 121.561 119.914 -0.043 0.000 3.120 145 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 145 V C -1.847 174.201 176.094 -0.076 0.000 1.238 145 V CA -0.518 61.747 62.300 -0.058 0.000 1.008 145 V CB 2.296 34.079 31.823 -0.066 0.000 1.064 145 V HN 0.782 nan 8.190 nan 0.000 0.434 146 Q N 2.904 122.634 119.800 -0.117 0.000 2.289 146 Q HA 0.791 5.131 4.340 -0.000 0.000 0.270 146 Q C -1.681 174.150 176.000 -0.283 0.000 1.038 146 Q CA -0.394 55.276 55.803 -0.222 0.000 0.812 146 Q CB 2.262 30.885 28.738 -0.192 0.000 1.300 146 Q HN 1.378 nan 8.270 nan 0.000 0.427 147 V N -0.280 119.404 119.914 -0.385 0.000 3.181 147 V HA 0.679 4.799 4.120 -0.000 0.000 0.307 147 V C -1.581 174.293 176.094 -0.366 0.000 1.310 147 V CA -0.843 61.274 62.300 -0.304 0.000 1.067 147 V CB 2.437 34.156 31.823 -0.173 0.000 1.081 147 V HN 0.854 nan 8.190 nan 0.000 0.453 148 E N 0.363 120.444 120.200 -0.199 0.000 2.185 148 E HA 0.675 5.025 4.350 -0.000 0.000 0.261 148 E C -1.599 174.946 176.600 -0.090 0.000 0.879 148 E CA -0.489 55.846 56.400 -0.108 0.000 0.756 148 E CB 2.350 32.042 29.700 -0.013 0.000 1.152 148 E HN 0.703 nan 8.360 nan 0.000 0.416 149 V N 3.853 123.705 119.914 -0.104 0.000 2.735 149 V HA 0.359 4.479 4.120 -0.000 0.000 0.310 149 V C -0.656 175.311 176.094 -0.211 0.000 1.061 149 V CA -0.720 61.502 62.300 -0.129 0.000 0.913 149 V CB 2.068 33.814 31.823 -0.128 0.000 1.005 149 V HN 0.408 nan 8.190 nan 0.000 0.428 150 V N 7.166 126.935 119.914 -0.241 0.000 2.508 150 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 150 V C 0.354 176.027 176.094 -0.701 0.000 1.041 150 V CA 0.123 62.155 62.300 -0.447 0.000 1.016 150 V CB 0.484 32.114 31.823 -0.322 0.000 0.984 150 V HN 1.006 nan 8.190 nan 0.000 0.478 151 N N 2.789 120.800 118.700 -1.148 0.000 2.701 151 N HA 0.769 5.509 4.740 -0.000 0.000 0.290 151 N C -1.718 172.777 175.510 -1.691 0.000 1.338 151 N CA -0.704 51.636 53.050 -1.183 0.000 0.799 151 N CB 2.238 40.169 38.487 -0.926 0.000 1.491 151 N HN 0.460 nan 8.380 nan 0.000 0.540 152 F N 0.669 120.393 119.950 -0.377 0.000 2.573 152 F HA 0.394 4.921 4.527 -0.000 0.000 0.316 152 F C 0.133 176.077 175.800 0.241 0.000 1.148 152 F CA -0.973 56.976 58.000 -0.085 0.000 0.940 152 F CB 1.421 40.400 39.000 -0.035 0.000 1.214 152 F HN 0.081 nan 8.300 nan 0.000 0.448 153 K N 1.662 122.384 120.400 0.537 0.000 2.188 153 K HA 0.087 4.407 4.320 -0.000 0.000 0.246 153 K C 1.201 177.953 176.600 0.253 0.000 1.026 153 K CA -0.525 56.002 56.287 0.399 0.000 0.871 153 K CB 0.785 33.389 32.500 0.172 0.000 1.042 153 K HN 0.663 nan 8.250 nan 0.000 0.509 154 K N 1.626 121.950 120.400 -0.125 0.000 2.063 154 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 154 K C 1.716 178.220 176.600 -0.160 0.000 1.048 154 K CA 2.244 58.218 56.287 -0.522 0.000 0.928 154 K CB -0.247 31.605 32.500 -1.080 0.000 0.713 154 K HN 0.699 nan 8.250 nan 0.000 0.442 155 N N -1.362 117.276 118.700 -0.104 0.000 2.272 155 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 155 N C 1.155 176.668 175.510 0.006 0.000 1.014 155 N CA 1.092 54.115 53.050 -0.045 0.000 0.870 155 N CB -0.057 38.412 38.487 -0.030 0.000 0.975 155 N HN 0.316 nan 8.380 nan 0.000 0.433 156 G N 0.095 108.937 108.800 0.070 0.000 2.184 156 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.206 156 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.206 156 G C -0.276 174.719 174.900 0.159 0.000 0.995 156 G CA 0.030 45.182 45.100 0.086 0.000 0.651 156 G HN 0.586 nan 8.290 nan 0.000 0.511 157 Q N 1.080 120.984 119.800 0.174 0.000 2.262 157 Q HA 0.291 4.631 4.340 -0.000 0.000 0.272 157 Q C 0.852 177.039 176.000 0.312 0.000 1.076 157 Q CA -0.368 55.550 55.803 0.192 0.000 0.905 157 Q CB 0.325 29.142 28.738 0.132 0.000 1.182 157 Q HN 0.547 nan 8.270 nan 0.000 0.390 158 R N 4.516 125.188 120.500 0.287 0.000 2.537 158 R HA 0.233 4.573 4.340 -0.000 0.000 0.280 158 R C -1.189 175.154 176.300 0.072 0.000 1.058 158 R CA 0.087 56.276 56.100 0.147 0.000 1.057 158 R CB 0.268 30.683 30.300 0.190 0.000 0.973 158 R HN 0.540 nan 8.270 nan 0.000 0.438 159 F N 1.098 120.927 119.950 -0.202 0.000 2.628 159 F HA 0.420 4.947 4.527 -0.000 0.000 0.309 159 F C -1.509 174.183 175.800 -0.180 0.000 1.108 159 F CA -1.390 56.524 58.000 -0.144 0.000 0.971 159 F CB 0.865 39.799 39.000 -0.111 0.000 1.279 159 F HN 0.084 nan 8.300 nan 0.000 0.441 160 V N 2.746 122.685 119.914 0.043 0.000 2.686 160 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 160 V C -0.329 175.852 176.094 0.145 0.000 1.055 160 V CA -0.338 61.947 62.300 -0.025 0.000 1.050 160 V CB 1.129 32.972 31.823 0.035 0.000 0.984 160 V HN 0.792 nan 8.190 nan 0.000 0.482 161 N N 3.359 122.080 118.700 0.035 0.000 2.518 161 N HA 0.225 4.964 4.740 -0.000 0.000 0.254 161 N C -1.121 174.476 175.510 0.145 0.000 0.979 161 N CA -0.559 52.591 53.050 0.166 0.000 0.930 161 N CB 1.042 39.580 38.487 0.086 0.000 1.152 161 N HN 0.553 nan 8.380 nan 0.000 0.505 162 F N 5.126 125.120 119.950 0.073 0.000 2.464 162 F HA 0.326 4.853 4.527 -0.000 0.000 0.353 162 F C -0.578 175.265 175.800 0.072 0.000 1.191 162 F CA -0.723 57.308 58.000 0.052 0.000 1.147 162 F CB 0.262 39.291 39.000 0.048 0.000 1.294 162 F HN 0.378 nan 8.300 nan 0.000 0.583 163 L N 6.182 127.304 121.223 -0.168 0.000 2.309 163 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 163 L C -0.556 176.226 176.870 -0.146 0.000 1.036 163 L CA 0.189 54.986 54.840 -0.070 0.000 0.806 163 L CB 1.597 43.621 42.059 -0.058 0.000 1.220 163 L HN 0.533 nan 8.230 nan 0.000 0.429 164 T N 6.026 120.609 114.554 0.048 0.000 2.861 164 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 164 T C -0.489 174.315 174.700 0.173 0.000 1.003 164 T CA -0.481 61.660 62.100 0.069 0.000 0.977 164 T CB 1.374 70.318 68.868 0.127 0.000 0.996 164 T HN 0.535 nan 8.240 nan 0.000 0.448 165 M N 3.389 123.047 119.600 0.096 0.000 2.393 165 M HA 0.608 5.088 4.480 -0.000 0.000 0.299 165 M C -1.343 175.009 176.300 0.087 0.000 1.103 165 M CA -0.708 54.652 55.300 0.100 0.000 0.910 165 M CB 2.399 35.004 32.600 0.008 0.000 1.659 165 M HN 0.435 nan 8.290 nan 0.000 0.445 166 I N 4.029 124.674 120.570 0.124 0.000 2.548 166 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 166 I C -2.320 173.835 176.117 0.063 0.000 1.103 166 I CA -1.837 59.517 61.300 0.091 0.000 1.049 166 I CB 2.682 40.777 38.000 0.158 0.000 1.232 166 I HN 0.375 nan 8.210 nan 0.000 0.429 167 P HA 0.126 nan 4.420 nan 0.000 0.269 167 P C -0.862 176.557 177.300 0.198 0.000 1.209 167 P CA -0.041 63.048 63.100 -0.018 0.000 0.776 167 P CB 1.485 32.921 31.700 -0.440 0.000 0.876 168 V N 3.741 123.795 119.914 0.232 0.000 2.656 168 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 168 V C 0.582 176.764 176.094 0.147 0.000 1.051 168 V CA -0.841 61.542 62.300 0.137 0.000 0.893 168 V CB 2.034 33.769 31.823 -0.148 0.000 0.999 168 V HN 0.476 nan 8.190 nan 0.000 0.426 169 R N 2.458 122.987 120.500 0.048 0.000 2.404 169 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 169 R C -0.525 175.830 176.300 0.093 0.000 1.025 169 R CA -0.658 55.422 56.100 -0.033 0.000 0.991 169 R CB 1.162 31.368 30.300 -0.156 0.000 1.053 169 R HN 0.909 nan 8.270 nan 0.000 0.479 170 D N 0.951 121.432 120.400 0.135 0.000 2.530 170 D HA 0.020 4.660 4.640 -0.000 0.000 0.282 170 D C 0.512 176.913 176.300 0.168 0.000 1.204 170 D CA -0.441 53.721 54.000 0.269 0.000 1.093 170 D CB 0.328 41.337 40.800 0.348 0.000 1.154 170 D HN 0.250 nan 8.370 nan 0.000 0.593 171 E N -0.751 119.546 120.200 0.162 0.000 2.265 171 E HA -0.083 4.266 4.350 -0.000 0.000 0.196 171 E C 1.854 178.485 176.600 0.051 0.000 0.996 171 E CA 0.978 57.432 56.400 0.091 0.000 0.832 171 E CB -0.615 29.132 29.700 0.077 0.000 0.756 171 E HN 0.528 nan 8.360 nan 0.000 0.491 172 T N -0.669 113.913 114.554 0.047 0.000 2.962 172 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 172 T C 1.487 176.179 174.700 -0.012 0.000 1.088 172 T CA 1.272 63.380 62.100 0.014 0.000 1.127 172 T CB -0.059 68.813 68.868 0.006 0.000 0.883 172 T HN 0.451 nan 8.240 nan 0.000 0.493 173 G N 1.127 109.914 108.800 -0.022 0.000 2.217 173 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.246 173 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.246 173 G C -0.073 174.738 174.900 -0.148 0.000 0.990 173 G CA -0.036 45.024 45.100 -0.068 0.000 0.627 173 G HN 0.537 nan 8.290 nan 0.000 0.522 174 E N -0.521 119.606 120.200 -0.122 0.000 2.250 174 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 174 E C -0.616 175.880 176.600 -0.172 0.000 1.018 174 E CA -1.065 55.239 56.400 -0.161 0.000 0.873 174 E CB 0.821 30.484 29.700 -0.062 0.000 1.134 174 E HN 0.192 nan 8.360 nan 0.000 0.403 175 Y N 1.371 121.658 120.300 -0.023 0.000 2.677 175 Y HA -0.010 4.540 4.550 -0.000 0.000 0.335 175 Y C 1.320 177.163 175.900 -0.095 0.000 1.162 175 Y CA 0.494 58.570 58.100 -0.040 0.000 1.483 175 Y CB 0.229 38.668 38.460 -0.035 0.000 1.209 175 Y HN 0.460 nan 8.280 nan 0.000 0.528 176 R N 1.677 122.179 120.500 0.002 0.000 2.383 176 R HA 0.242 4.581 4.340 -0.000 0.000 0.205 176 R C -1.224 174.760 176.300 -0.526 0.000 0.875 176 R CA 0.489 56.406 56.100 -0.306 0.000 1.039 176 R CB 0.355 30.380 30.300 -0.457 0.000 1.267 176 R HN 0.554 nan 8.270 nan 0.000 0.635 177 Y N -1.679 118.587 120.300 -0.057 0.000 2.665 177 Y HA 0.665 5.215 4.550 -0.000 0.000 0.336 177 Y C -0.532 175.306 175.900 -0.104 0.000 1.085 177 Y CA -1.231 56.797 58.100 -0.120 0.000 1.096 177 Y CB 1.974 40.285 38.460 -0.249 0.000 1.301 177 Y HN -0.169 nan 8.280 nan 0.000 0.493 178 S N 1.404 117.142 115.700 0.064 0.000 2.557 178 S HA 0.611 5.080 4.470 -0.000 0.000 0.291 178 S C -1.355 173.216 174.600 -0.047 0.000 1.116 178 S CA -0.673 57.526 58.200 -0.002 0.000 0.992 178 S CB 0.685 63.866 63.200 -0.033 0.000 1.028 178 S HN 0.671 nan 8.310 nan 0.000 0.484 179 M N 4.507 124.081 119.600 -0.044 0.000 2.205 179 M HA 0.601 5.081 4.480 -0.000 0.000 0.344 179 M C 0.060 176.234 176.300 -0.210 0.000 1.085 179 M CA -0.436 54.767 55.300 -0.162 0.000 1.001 179 M CB 1.069 33.581 32.600 -0.146 0.000 1.626 179 M HN 0.777 nan 8.290 nan 0.000 0.442 180 G N 4.155 112.751 108.800 -0.340 0.000 2.343 180 G HA2 0.625 4.585 3.960 -0.000 0.000 0.319 180 G HA3 0.625 4.585 3.960 -0.000 0.000 0.319 180 G C -1.578 173.067 174.900 -0.425 0.000 1.126 180 G CA -0.408 44.543 45.100 -0.249 0.000 0.889 180 G HN 0.669 nan 8.290 nan 0.000 0.457 181 F N 0.971 120.937 119.950 0.027 0.000 2.382 181 F HA 0.396 4.923 4.527 -0.000 0.000 0.361 181 F C 0.254 176.123 175.800 0.115 0.000 1.109 181 F CA -0.750 57.296 58.000 0.076 0.000 1.031 181 F CB 2.219 41.270 39.000 0.086 0.000 1.234 181 F HN 0.244 nan 8.300 nan 0.000 0.445 182 Q N 2.354 122.306 119.800 0.254 0.000 2.274 182 Q HA 0.702 5.042 4.340 -0.000 0.000 0.260 182 Q C -1.156 174.988 176.000 0.239 0.000 0.974 182 Q CA -0.393 55.564 55.803 0.257 0.000 0.876 182 Q CB 2.193 31.099 28.738 0.281 0.000 1.297 182 Q HN 0.603 nan 8.270 nan 0.000 0.446 183 C N 1.652 121.097 119.300 0.240 0.000 2.516 183 C HA 0.372 4.832 4.460 -0.000 0.000 0.338 183 C C 0.097 175.175 174.990 0.147 0.000 1.132 183 C CA -0.792 58.326 59.018 0.167 0.000 1.310 183 C CB 1.303 29.138 27.740 0.159 0.000 1.898 183 C HN 0.892 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.223 120.200 0.038 0.000 2.725 184 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 184 E CA 0.000 56.410 56.400 0.017 0.000 0.976 184 E CB 0.000 29.577 29.700 -0.205 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440