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 2c1s_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKcELQGLWR NELGSNMTIS ALDVAGTFSG SYQTAVTATN KQILVSPLKG DATA SEQUENCE AQQPPGTKGQ QPTFGFTVQW QFADSTTVFV GQcFVDRRGK EMLEMAWLLR DATA SEQUENCE EEVPSRKDTW KATRVGTNVF TRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.297 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 2 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 3 K N 1.714 122.117 120.400 0.006 0.000 2.412 3 K HA 0.124 4.444 4.320 0.000 0.000 0.281 3 K C 0.312 176.936 176.600 0.039 0.000 1.027 3 K CA 0.378 56.681 56.287 0.026 0.000 0.989 3 K CB 0.494 33.015 32.500 0.034 0.000 0.935 3 K HN 0.836 nan 8.250 nan 0.000 0.475 4 c N 1.068 119.721 118.600 0.088 0.000 4.497 4 c HA -0.153 4.417 4.570 0.000 0.000 0.268 4 c C 0.795 174.912 174.090 0.046 0.000 1.343 4 c CA 0.575 56.971 56.329 0.112 0.000 1.742 4 c CB -2.114 40.419 42.510 0.038 0.000 1.450 4 c HN 0.928 nan 8.230 nan 0.000 0.733 5 E N 0.102 120.323 120.200 0.036 0.000 2.480 5 E HA 0.168 4.518 4.350 0.000 0.000 0.258 5 E C 1.113 177.726 176.600 0.022 0.000 0.984 5 E CA -0.090 56.299 56.400 -0.018 0.000 0.930 5 E CB 0.326 30.011 29.700 -0.026 0.000 0.936 5 E HN 0.593 nan 8.360 nan 0.000 0.466 6 L N 3.362 124.481 121.223 -0.173 0.000 2.131 6 L HA -0.149 4.191 4.340 0.000 0.000 0.210 6 L C 1.572 178.413 176.870 -0.048 0.000 1.092 6 L CA 0.777 55.443 54.840 -0.290 0.000 0.759 6 L CB -0.487 41.082 42.059 -0.816 0.000 0.903 6 L HN 0.695 nan 8.230 nan 0.000 0.435 7 Q N 0.520 120.256 119.800 -0.107 0.000 2.283 7 Q HA 0.304 4.644 4.340 0.000 0.000 0.301 7 Q C 0.238 176.218 176.000 -0.034 0.000 1.063 7 Q CA 0.869 56.626 55.803 -0.076 0.000 0.952 7 Q CB 0.456 29.145 28.738 -0.081 0.000 1.166 7 Q HN 0.328 nan 8.270 nan 0.000 0.381 8 G N 2.112 110.876 108.800 -0.059 0.000 2.298 8 G HA2 -0.051 3.909 3.960 0.000 0.000 0.309 8 G HA3 -0.051 3.909 3.960 0.000 0.000 0.309 8 G C -1.549 173.236 174.900 -0.192 0.000 1.279 8 G CA -0.648 44.353 45.100 -0.166 0.000 1.042 8 G HN 0.624 nan 8.290 nan 0.000 0.480 9 L N -0.544 120.457 121.223 -0.371 0.000 2.313 9 L HA 0.758 5.098 4.340 0.000 0.000 0.283 9 L C -0.734 175.867 176.870 -0.449 0.000 1.013 9 L CA -0.571 54.109 54.840 -0.267 0.000 0.816 9 L CB 1.542 43.489 42.059 -0.186 0.000 1.236 9 L HN 0.603 nan 8.230 nan 0.000 0.419 10 W N 2.275 123.543 121.300 -0.053 0.000 2.962 10 W HA 0.733 5.394 4.660 0.001 0.000 0.341 10 W C -0.317 176.286 176.519 0.139 0.000 1.155 10 W CA -0.650 56.725 57.345 0.050 0.000 1.165 10 W CB 1.800 31.273 29.460 0.021 0.000 1.435 10 W HN 0.299 nan 8.180 nan 0.000 0.546 11 R N 2.312 123.097 120.500 0.476 0.000 2.604 11 R HA 0.342 4.683 4.340 0.000 0.000 0.281 11 R C -0.757 175.653 176.300 0.183 0.000 1.020 11 R CA -0.589 55.673 56.100 0.271 0.000 0.899 11 R CB 1.214 31.587 30.300 0.123 0.000 1.205 11 R HN 0.692 nan 8.270 nan 0.000 0.450 12 N N 1.559 120.210 118.700 -0.082 0.000 2.563 12 N HA 0.025 4.766 4.740 0.000 0.000 0.288 12 N C 0.598 176.035 175.510 -0.121 0.000 1.246 12 N CA -0.571 52.265 53.050 -0.356 0.000 0.946 12 N CB 0.578 38.471 38.487 -0.990 0.000 1.213 12 N HN 0.662 nan 8.380 nan 0.000 0.578 13 E N 0.153 120.295 120.200 -0.097 0.000 2.333 13 E HA -0.134 4.216 4.350 0.000 0.000 0.198 13 E C 1.007 177.608 176.600 0.002 0.000 1.007 13 E CA 1.024 57.413 56.400 -0.017 0.000 0.845 13 E CB -0.448 29.256 29.700 0.007 0.000 0.766 13 E HN 0.697 nan 8.360 nan 0.000 0.507 14 L N -0.110 121.114 121.223 0.002 0.000 2.554 14 L HA 0.196 4.536 4.340 0.000 0.000 0.226 14 L C 1.590 178.475 176.870 0.025 0.000 1.137 14 L CA 0.519 55.377 54.840 0.030 0.000 0.863 14 L CB -0.217 41.877 42.059 0.060 0.000 0.985 14 L HN 0.397 nan 8.230 nan 0.000 0.451 15 G N -0.549 108.258 108.800 0.012 0.000 2.157 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.239 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.239 15 G C 0.288 175.202 174.900 0.023 0.000 0.982 15 G CA 0.188 45.297 45.100 0.016 0.000 0.650 15 G HN 0.307 nan 8.290 nan 0.000 0.527 16 S N 0.938 116.660 115.700 0.037 0.000 2.576 16 S HA 0.518 4.988 4.470 0.000 0.000 0.276 16 S C 0.265 174.858 174.600 -0.011 0.000 1.339 16 S CA -0.270 57.953 58.200 0.039 0.000 1.039 16 S CB 0.950 64.245 63.200 0.158 0.000 0.902 16 S HN 0.457 nan 8.310 nan 0.000 0.516 17 N N 1.843 120.485 118.700 -0.098 0.000 2.272 17 N HA 0.630 5.370 4.740 0.000 0.000 0.305 17 N C -0.730 174.614 175.510 -0.278 0.000 1.103 17 N CA -0.530 52.470 53.050 -0.084 0.000 0.791 17 N CB 1.846 40.309 38.487 -0.040 0.000 1.356 17 N HN 0.703 nan 8.380 nan 0.000 0.486 18 M N -1.259 118.245 119.600 -0.160 0.000 2.484 18 M HA 0.552 5.032 4.480 0.000 0.000 0.289 18 M C -1.375 174.890 176.300 -0.059 0.000 1.206 18 M CA -0.538 54.628 55.300 -0.224 0.000 0.892 18 M CB 2.198 34.559 32.600 -0.399 0.000 1.712 18 M HN 0.075 nan 8.290 nan 0.000 0.462 19 T N 3.741 118.252 114.554 -0.072 0.000 2.779 19 T HA 0.682 5.032 4.350 0.000 0.000 0.280 19 T C -0.449 174.208 174.700 -0.072 0.000 0.987 19 T CA -0.462 61.612 62.100 -0.042 0.000 0.966 19 T CB 1.047 69.888 68.868 -0.044 0.000 0.933 19 T HN 0.588 nan 8.240 nan 0.000 0.442 20 I N 2.785 123.316 120.570 -0.066 0.000 2.441 20 I HA 0.353 4.523 4.170 0.000 0.000 0.295 20 I C 1.023 177.086 176.117 -0.090 0.000 0.994 20 I CA -0.780 60.434 61.300 -0.143 0.000 1.144 20 I CB 1.882 39.669 38.000 -0.354 0.000 1.314 20 I HN 0.699 nan 8.210 nan 0.000 0.445 21 S N 4.989 120.668 115.700 -0.035 0.000 2.617 21 S HA 0.569 5.039 4.470 0.000 0.000 0.259 21 S C 0.313 174.894 174.600 -0.032 0.000 1.301 21 S CA -0.763 57.430 58.200 -0.011 0.000 0.984 21 S CB 1.117 64.339 63.200 0.036 0.000 0.954 21 S HN 0.715 nan 8.310 nan 0.000 0.572 22 A N 0.490 123.299 122.820 -0.019 0.000 2.466 22 A HA 0.457 4.777 4.320 0.000 0.000 0.238 22 A C -0.049 177.547 177.584 0.019 0.000 1.074 22 A CA -0.466 51.558 52.037 -0.021 0.000 0.774 22 A CB -0.513 18.478 19.000 -0.015 0.000 1.015 22 A HN 0.716 nan 8.150 nan 0.000 0.498 23 L N 2.493 123.724 121.223 0.013 0.000 2.367 23 L HA 0.187 4.527 4.340 0.000 0.000 0.275 23 L C 0.534 177.435 176.870 0.052 0.000 1.129 23 L CA 0.329 55.211 54.840 0.070 0.000 0.839 23 L CB 0.336 42.425 42.059 0.050 0.000 1.133 23 L HN 0.658 nan 8.230 nan 0.000 0.453 24 D N 1.825 122.263 120.400 0.063 0.000 2.372 24 D HA 0.014 4.654 4.640 0.000 0.000 0.243 24 D C 1.409 177.728 176.300 0.031 0.000 1.297 24 D CA -0.310 53.712 54.000 0.036 0.000 0.958 24 D CB 0.730 41.548 40.800 0.029 0.000 1.114 24 D HN 0.219 nan 8.370 nan 0.000 0.496 25 V N 0.506 120.432 119.914 0.020 0.000 2.392 25 V HA -0.220 3.900 4.120 0.000 0.000 0.249 25 V C 2.063 178.170 176.094 0.022 0.000 1.059 25 V CA 2.304 64.614 62.300 0.017 0.000 1.051 25 V CB -0.683 31.147 31.823 0.011 0.000 0.658 25 V HN 0.665 nan 8.190 nan 0.000 0.455 26 A N -0.598 122.236 122.820 0.023 0.000 2.259 26 A HA 0.404 4.725 4.320 0.000 0.000 0.208 26 A C 1.936 179.544 177.584 0.040 0.000 1.201 26 A CA 0.892 52.943 52.037 0.024 0.000 0.824 26 A CB -0.745 18.264 19.000 0.014 0.000 0.838 26 A HN 1.172 nan 8.150 nan 0.000 0.485 27 G N -1.098 107.737 108.800 0.058 0.000 2.148 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 27 G C 0.421 175.410 174.900 0.148 0.000 0.981 27 G CA 0.586 45.746 45.100 0.100 0.000 0.670 27 G HN 0.612 nan 8.290 nan 0.000 0.528 28 T N 0.864 115.465 114.554 0.078 0.000 2.919 28 T HA 0.564 4.914 4.350 0.000 0.000 0.302 28 T C 0.032 174.791 174.700 0.099 0.000 1.031 28 T CA 0.916 63.019 62.100 0.005 0.000 1.127 28 T CB 0.680 69.525 68.868 -0.039 0.000 0.952 28 T HN 0.955 nan 8.240 nan 0.000 0.540 29 F N -0.602 119.342 119.950 -0.010 0.000 2.664 29 F HA 0.833 5.360 4.527 0.000 0.000 0.317 29 F C -0.085 175.688 175.800 -0.046 0.000 1.108 29 F CA -1.342 56.635 58.000 -0.038 0.000 0.957 29 F CB 1.058 40.017 39.000 -0.070 0.000 1.365 29 F HN 0.566 nan 8.300 nan 0.000 0.475 30 S N -0.074 115.728 115.700 0.171 0.000 2.806 30 S HA 1.057 5.527 4.470 0.000 0.000 0.315 30 S C -0.476 174.191 174.600 0.112 0.000 1.127 30 S CA -0.375 57.864 58.200 0.065 0.000 0.918 30 S CB 1.491 64.696 63.200 0.008 0.000 1.240 30 S HN 1.997 nan 8.310 nan 0.000 0.552 31 G N -0.186 108.625 108.800 0.019 0.000 2.321 31 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 31 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 31 G C -1.230 173.654 174.900 -0.027 0.000 1.287 31 G CA -0.124 44.964 45.100 -0.020 0.000 0.846 31 G HN 1.748 nan 8.290 nan 0.000 0.508 32 S N -1.528 114.157 115.700 -0.025 0.000 2.569 32 S HA 0.788 5.258 4.470 0.000 0.000 0.280 32 S C -1.643 172.987 174.600 0.049 0.000 1.111 32 S CA -0.783 57.431 58.200 0.023 0.000 0.887 32 S CB 2.342 65.559 63.200 0.028 0.000 1.095 32 S HN 1.285 nan 8.310 nan 0.000 0.476 33 Y N 0.937 121.236 120.300 -0.002 0.000 2.373 33 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 33 Y C -0.726 175.299 175.900 0.207 0.000 0.979 33 Y CA -0.439 57.703 58.100 0.070 0.000 1.080 33 Y CB 2.164 40.629 38.460 0.008 0.000 1.190 33 Y HN 0.822 nan 8.280 nan 0.000 0.446 34 Q N 4.273 124.127 119.800 0.090 0.000 2.508 34 Q HA 0.251 4.591 4.340 0.000 0.000 0.247 34 Q C -0.621 175.507 176.000 0.213 0.000 1.047 34 Q CA -0.351 55.559 55.803 0.178 0.000 0.783 34 Q CB 1.033 29.797 28.738 0.044 0.000 1.172 34 Q HN 0.667 nan 8.270 nan 0.000 0.515 35 T N 1.388 116.252 114.554 0.517 0.000 2.930 35 T HA 0.400 4.750 4.350 0.000 0.000 0.306 35 T C 0.985 175.779 174.700 0.157 0.000 1.045 35 T CA 0.515 62.880 62.100 0.442 0.000 1.134 35 T CB 0.818 69.953 68.868 0.445 0.000 0.961 35 T HN 0.679 nan 8.240 nan 0.000 0.545 36 A N 4.157 127.045 122.820 0.113 0.000 2.067 36 A HA 0.363 4.683 4.320 0.000 0.000 0.217 36 A C 0.883 178.471 177.584 0.008 0.000 1.156 36 A CA 0.992 53.052 52.037 0.039 0.000 0.683 36 A CB -0.249 18.773 19.000 0.036 0.000 0.808 36 A HN 1.061 nan 8.150 nan 0.000 0.455 37 V N -4.381 115.540 119.914 0.011 0.000 2.962 37 V HA 0.833 4.953 4.120 0.000 0.000 0.313 37 V C -0.602 175.456 176.094 -0.061 0.000 1.099 37 V CA -0.063 62.223 62.300 -0.023 0.000 0.971 37 V CB 1.520 33.337 31.823 -0.010 0.000 1.028 37 V HN 0.170 nan 8.190 nan 0.000 0.430 38 T N 1.449 115.970 114.554 -0.055 0.000 2.916 38 T HA 0.719 5.069 4.350 0.000 0.000 0.305 38 T C 0.605 175.272 174.700 -0.055 0.000 1.119 38 T CA 0.302 62.370 62.100 -0.054 0.000 1.008 38 T CB 1.907 70.835 68.868 0.101 0.000 1.129 38 T HN 1.567 nan 8.240 nan 0.000 0.480 39 A N 2.373 125.140 122.820 -0.089 0.000 2.178 39 A HA 0.308 4.629 4.320 0.000 0.000 0.211 39 A C 1.377 178.937 177.584 -0.040 0.000 1.157 39 A CA 1.072 53.072 52.037 -0.062 0.000 0.780 39 A CB -0.716 18.238 19.000 -0.077 0.000 0.828 39 A HN 0.975 nan 8.150 nan 0.000 0.476 40 T N -2.691 111.847 114.554 -0.027 0.000 2.770 40 T HA 0.236 4.586 4.350 0.000 0.000 0.281 40 T C 0.364 175.076 174.700 0.021 0.000 0.981 40 T CA -0.398 61.704 62.100 0.003 0.000 0.955 40 T CB 0.469 69.359 68.868 0.036 0.000 1.060 40 T HN 0.162 nan 8.240 nan 0.000 0.531 41 N N 0.311 119.027 118.700 0.026 0.000 2.234 41 N HA 0.141 4.881 4.740 0.000 0.000 0.227 41 N C -0.339 175.189 175.510 0.030 0.000 1.151 41 N CA -0.274 52.787 53.050 0.019 0.000 0.865 41 N CB 0.467 38.960 38.487 0.010 0.000 1.066 41 N HN 0.436 nan 8.380 nan 0.000 0.515 42 K N 1.053 121.495 120.400 0.070 0.000 2.090 42 K HA 0.148 4.468 4.320 0.000 0.000 0.250 42 K C 0.540 177.150 176.600 0.017 0.000 1.004 42 K CA -0.482 55.856 56.287 0.086 0.000 0.919 42 K CB 1.162 33.777 32.500 0.191 0.000 1.045 42 K HN 0.067 nan 8.250 nan 0.000 0.471 43 Q N 1.415 121.199 119.800 -0.025 0.000 2.313 43 Q HA 0.155 4.495 4.340 0.000 0.000 0.266 43 Q C -0.607 175.189 176.000 -0.340 0.000 0.989 43 Q CA 0.213 55.941 55.803 -0.125 0.000 0.890 43 Q CB 0.272 28.969 28.738 -0.069 0.000 1.200 43 Q HN 0.446 nan 8.270 nan 0.000 0.396 44 I N 4.850 125.100 120.570 -0.533 0.000 2.556 44 I HA 0.124 4.294 4.170 0.000 0.000 0.284 44 I C -0.297 175.481 176.117 -0.565 0.000 1.114 44 I CA 0.017 60.691 61.300 -1.043 0.000 1.418 44 I CB 0.263 37.861 38.000 -0.671 0.000 1.394 44 I HN 0.568 nan 8.210 nan 0.000 0.552 45 L N 6.581 127.502 121.223 -0.503 0.000 2.381 45 L HA 0.438 4.778 4.340 0.000 0.000 0.268 45 L C -0.210 176.769 176.870 0.183 0.000 0.997 45 L CA -1.067 53.765 54.840 -0.014 0.000 0.818 45 L CB 1.985 44.128 42.059 0.140 0.000 1.310 45 L HN 0.257 nan 8.230 nan 0.000 0.416 46 V N 2.394 122.399 119.914 0.153 0.000 2.681 46 V HA 0.024 4.144 4.120 0.000 0.000 0.306 46 V C 0.130 176.377 176.094 0.254 0.000 1.077 46 V CA 0.714 63.131 62.300 0.196 0.000 1.224 46 V CB 0.953 32.841 31.823 0.109 0.000 0.879 46 V HN 0.867 nan 8.190 nan 0.000 0.494 47 S N 8.173 124.048 115.700 0.292 0.000 2.542 47 S HA 0.639 5.110 4.470 0.000 0.000 0.293 47 S C -2.776 171.868 174.600 0.073 0.000 1.089 47 S CA -1.031 57.291 58.200 0.204 0.000 0.961 47 S CB 2.169 65.526 63.200 0.262 0.000 1.062 47 S HN 0.792 nan 8.310 nan 0.000 0.483 48 P HA 0.504 nan 4.420 nan 0.000 0.276 48 P C -1.323 175.932 177.300 -0.075 0.000 1.244 48 P CA -0.635 62.454 63.100 -0.019 0.000 0.801 48 P CB 0.486 32.177 31.700 -0.015 0.000 1.006 49 L N -0.437 120.749 121.223 -0.062 0.000 2.371 49 L HA 0.854 5.195 4.340 0.000 0.000 0.262 49 L C -0.848 175.980 176.870 -0.069 0.000 1.006 49 L CA -0.679 54.123 54.840 -0.063 0.000 0.818 49 L CB 2.174 44.167 42.059 -0.111 0.000 1.354 49 L HN 0.054 nan 8.230 nan 0.000 0.415 50 K N 1.301 121.658 120.400 -0.070 0.000 2.513 50 K HA 0.875 5.195 4.320 0.000 0.000 0.251 50 K C -0.554 175.886 176.600 -0.267 0.000 0.939 50 K CA -0.196 55.986 56.287 -0.175 0.000 0.793 50 K CB 2.045 34.474 32.500 -0.118 0.000 1.241 50 K HN 1.116 nan 8.250 nan 0.000 0.431 51 G N 0.030 108.406 108.800 -0.707 0.000 2.706 51 G HA2 0.796 4.756 3.960 0.000 0.000 0.307 51 G HA3 0.796 4.756 3.960 0.000 0.000 0.307 51 G C -1.759 172.597 174.900 -0.905 0.000 1.307 51 G CA -0.319 44.319 45.100 -0.770 0.000 0.790 51 G HN 0.597 nan 8.290 nan 0.000 0.503 52 A N -0.797 121.770 122.820 -0.420 0.000 2.574 52 A HA 0.803 5.124 4.320 0.000 0.000 0.297 52 A C -1.023 176.770 177.584 0.349 0.000 1.062 52 A CA -0.333 51.698 52.037 -0.011 0.000 0.686 52 A CB 1.993 20.986 19.000 -0.012 0.000 1.285 52 A HN 0.849 nan 8.150 nan 0.000 0.403 53 Q N 1.142 121.163 119.800 0.369 0.000 2.394 53 Q HA 0.448 4.788 4.340 0.000 0.000 0.273 53 Q C -0.841 175.266 176.000 0.178 0.000 1.089 53 Q CA -0.792 55.209 55.803 0.330 0.000 0.812 53 Q CB 1.428 30.308 28.738 0.236 0.000 1.353 53 Q HN 0.760 nan 8.270 nan 0.000 0.438 54 Q N 2.767 122.656 119.800 0.149 0.000 2.421 54 Q HA 0.256 4.596 4.340 0.000 0.000 0.255 54 Q C -2.131 173.908 176.000 0.064 0.000 1.013 54 Q CA -1.323 54.533 55.803 0.088 0.000 0.895 54 Q CB 0.457 29.240 28.738 0.074 0.000 1.271 54 Q HN 0.525 nan 8.270 nan 0.000 0.460 55 P HA 0.175 nan 4.420 nan 0.000 0.275 55 P C -2.408 174.905 177.300 0.022 0.000 1.228 55 P CA -1.254 61.864 63.100 0.029 0.000 0.786 55 P CB -0.261 31.454 31.700 0.024 0.000 0.927 56 P HA 0.087 nan 4.420 nan 0.000 0.269 56 P C 0.614 177.919 177.300 0.009 0.000 1.209 56 P CA 0.265 63.369 63.100 0.006 0.000 0.776 56 P CB 0.475 32.173 31.700 -0.002 0.000 0.876 57 G N 1.058 109.863 108.800 0.009 0.000 2.504 57 G HA2 0.373 4.334 3.960 0.000 0.000 0.257 57 G HA3 0.373 4.334 3.960 0.000 0.000 0.257 57 G C 0.373 175.279 174.900 0.010 0.000 1.451 57 G CA 0.119 45.226 45.100 0.011 0.000 1.059 57 G HN 0.565 nan 8.290 nan 0.000 0.550 58 T N -3.431 111.130 114.554 0.012 0.000 3.231 58 T HA 0.355 4.705 4.350 0.000 0.000 0.292 58 T C 0.779 175.488 174.700 0.014 0.000 1.001 58 T CA -0.270 61.837 62.100 0.012 0.000 0.920 58 T CB 0.278 69.153 68.868 0.011 0.000 1.140 58 T HN 0.349 nan 8.240 nan 0.000 0.525 59 K N 1.133 121.543 120.400 0.017 0.000 2.440 59 K HA 0.435 4.755 4.320 0.000 0.000 0.206 59 K C 1.283 177.899 176.600 0.026 0.000 1.025 59 K CA 0.032 56.332 56.287 0.022 0.000 1.135 59 K CB 0.383 32.898 32.500 0.025 0.000 0.856 59 K HN 0.445 nan 8.250 nan 0.000 0.502 60 G N 1.975 110.788 108.800 0.023 0.000 2.153 60 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 60 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 60 G C -0.283 174.635 174.900 0.029 0.000 0.994 60 G CA 0.251 45.367 45.100 0.027 0.000 0.698 60 G HN 0.402 nan 8.290 nan 0.000 0.521 61 Q N -0.213 119.598 119.800 0.018 0.000 2.309 61 Q HA 0.567 4.908 4.340 0.000 0.000 0.264 61 Q C -0.266 175.711 176.000 -0.039 0.000 1.008 61 Q CA -0.967 54.837 55.803 0.002 0.000 0.853 61 Q CB 1.460 30.211 28.738 0.022 0.000 1.314 61 Q HN 0.233 nan 8.270 nan 0.000 0.448 62 Q N 2.254 121.990 119.800 -0.107 0.000 2.327 62 Q HA 0.334 4.674 4.340 0.000 0.000 0.254 62 Q C -2.177 173.774 176.000 -0.082 0.000 0.952 62 Q CA -1.810 53.926 55.803 -0.112 0.000 0.884 62 Q CB 0.334 28.967 28.738 -0.175 0.000 1.224 62 Q HN 0.403 nan 8.270 nan 0.000 0.422 63 P HA 0.101 nan 4.420 nan 0.000 0.276 63 P C -0.367 176.992 177.300 0.099 0.000 1.252 63 P CA -0.339 62.779 63.100 0.028 0.000 0.802 63 P CB 0.381 32.106 31.700 0.042 0.000 1.035 64 T N -0.977 113.635 114.554 0.097 0.000 2.860 64 T HA 0.589 4.939 4.350 0.000 0.000 0.299 64 T C -0.059 174.798 174.700 0.262 0.000 1.045 64 T CA -0.210 61.960 62.100 0.117 0.000 1.071 64 T CB -0.197 68.688 68.868 0.028 0.000 0.985 64 T HN 0.465 nan 8.240 nan 0.000 0.537 65 F N -2.109 117.875 119.950 0.056 0.000 2.686 65 F HA 0.829 5.356 4.527 0.000 0.000 0.311 65 F C -0.415 175.477 175.800 0.152 0.000 1.128 65 F CA -1.132 56.952 58.000 0.139 0.000 0.946 65 F CB 1.229 40.343 39.000 0.191 0.000 1.336 65 F HN 0.972 nan 8.300 nan 0.000 0.457 66 G N 0.543 109.535 108.800 0.319 0.000 2.692 66 G HA2 0.753 4.713 3.960 0.000 0.000 0.291 66 G HA3 0.753 4.713 3.960 0.000 0.000 0.291 66 G C -2.172 172.930 174.900 0.336 0.000 1.423 66 G CA -0.848 44.326 45.100 0.124 0.000 0.843 66 G HN 1.269 nan 8.290 nan 0.000 0.486 67 F N -1.933 118.118 119.950 0.168 0.000 2.741 67 F HA 0.822 5.350 4.527 0.000 0.000 0.313 67 F C -0.635 175.205 175.800 0.067 0.000 1.153 67 F CA -1.272 56.760 58.000 0.054 0.000 0.931 67 F CB 1.409 40.480 39.000 0.118 0.000 1.335 67 F HN 0.454 nan 8.300 nan 0.000 0.460 68 T N 1.895 116.580 114.554 0.218 0.000 2.779 68 T HA 0.608 4.958 4.350 0.000 0.000 0.280 68 T C -0.888 173.855 174.700 0.071 0.000 0.987 68 T CA -0.614 61.535 62.100 0.082 0.000 0.966 68 T CB 1.604 70.466 68.868 -0.011 0.000 0.933 68 T HN 0.573 nan 8.240 nan 0.000 0.442 69 V N 4.093 123.954 119.914 -0.089 0.000 2.370 69 V HA 0.351 4.471 4.120 0.000 0.000 0.279 69 V C 0.352 176.057 176.094 -0.648 0.000 1.029 69 V CA -0.692 61.324 62.300 -0.474 0.000 0.870 69 V CB 1.361 32.595 31.823 -0.982 0.000 0.984 69 V HN 0.824 nan 8.190 nan 0.000 0.451 70 Q N 4.905 124.440 119.800 -0.441 0.000 2.503 70 Q HA 0.194 4.535 4.340 0.000 0.000 0.227 70 Q C -1.026 174.834 176.000 -0.234 0.000 1.109 70 Q CA -0.575 55.059 55.803 -0.281 0.000 0.922 70 Q CB 0.413 29.074 28.738 -0.128 0.000 1.249 70 Q HN 0.759 nan 8.270 nan 0.000 0.530 71 W N 2.566 123.813 121.300 -0.087 0.000 2.264 71 W HA 0.013 4.673 4.660 0.000 0.000 0.331 71 W C 1.250 177.676 176.519 -0.155 0.000 1.364 71 W CA -0.475 56.755 57.345 -0.191 0.000 1.253 71 W CB 0.672 29.817 29.460 -0.526 0.000 1.215 71 W HN 0.452 nan 8.180 nan 0.000 0.561 72 Q N 2.322 122.295 119.800 0.287 0.000 2.360 72 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 72 Q C 0.808 176.985 176.000 0.295 0.000 0.915 72 Q CA 0.514 56.475 55.803 0.264 0.000 0.943 72 Q CB -0.105 28.813 28.738 0.300 0.000 1.064 72 Q HN 0.771 nan 8.270 nan 0.000 0.511 73 F N -3.403 116.643 119.950 0.159 0.000 2.915 73 F HA 0.715 5.242 4.527 0.001 0.000 0.347 73 F C 0.158 175.995 175.800 0.062 0.000 1.104 73 F CA -0.886 57.168 58.000 0.090 0.000 1.126 73 F CB 0.302 39.345 39.000 0.071 0.000 1.145 73 F HN -0.149 nan 8.300 nan 0.000 0.541 74 A N 0.330 122.923 122.820 -0.377 0.000 2.566 74 A HA 0.571 4.891 4.320 0.000 0.000 0.292 74 A C -0.401 177.105 177.584 -0.129 0.000 1.112 74 A CA -0.519 51.343 52.037 -0.293 0.000 0.707 74 A CB 0.887 19.555 19.000 -0.553 0.000 1.302 74 A HN 0.080 nan 8.150 nan 0.000 0.409 75 D N 0.693 121.045 120.400 -0.081 0.000 2.349 75 D HA 0.064 4.704 4.640 0.000 0.000 0.215 75 D C 1.162 177.453 176.300 -0.014 0.000 1.016 75 D CA 1.114 55.094 54.000 -0.034 0.000 0.870 75 D CB 0.118 40.901 40.800 -0.028 0.000 0.917 75 D HN 0.574 nan 8.370 nan 0.000 0.524 76 S N -0.355 115.336 115.700 -0.015 0.000 2.624 76 S HA 0.486 4.957 4.470 0.000 0.000 0.263 76 S C 0.292 175.008 174.600 0.193 0.000 1.287 76 S CA -0.314 57.912 58.200 0.043 0.000 0.990 76 S CB 1.799 64.981 63.200 -0.031 0.000 0.950 76 S HN -0.096 nan 8.310 nan 0.000 0.561 77 T N 1.237 115.892 114.554 0.169 0.000 2.912 77 T HA 0.599 4.949 4.350 0.000 0.000 0.299 77 T C -0.957 173.829 174.700 0.143 0.000 1.052 77 T CA -0.541 61.628 62.100 0.115 0.000 0.996 77 T CB 1.867 70.740 68.868 0.007 0.000 1.070 77 T HN 0.738 nan 8.240 nan 0.000 0.465 78 T N 2.179 116.797 114.554 0.105 0.000 2.856 78 T HA 0.716 5.066 4.350 0.000 0.000 0.283 78 T C -0.183 174.485 174.700 -0.053 0.000 1.008 78 T CA -0.721 61.412 62.100 0.056 0.000 0.997 78 T CB 1.385 70.347 68.868 0.157 0.000 0.992 78 T HN 0.613 nan 8.240 nan 0.000 0.454 79 V N 0.252 120.096 119.914 -0.117 0.000 2.715 79 V HA 0.866 4.986 4.120 0.000 0.000 0.310 79 V C -1.281 174.656 176.094 -0.262 0.000 1.054 79 V CA -1.082 61.148 62.300 -0.117 0.000 0.928 79 V CB 1.318 33.090 31.823 -0.084 0.000 1.007 79 V HN 0.786 nan 8.190 nan 0.000 0.437 80 F N 2.102 121.784 119.950 -0.446 0.000 2.551 80 F HA 0.835 5.362 4.527 0.000 0.000 0.316 80 F C -0.114 175.396 175.800 -0.483 0.000 1.089 80 F CA -0.871 56.855 58.000 -0.455 0.000 0.915 80 F CB 2.387 40.851 39.000 -0.892 0.000 1.186 80 F HN 0.585 nan 8.300 nan 0.000 0.456 81 V N 1.820 121.645 119.914 -0.149 0.000 2.841 81 V HA 0.979 5.099 4.120 0.000 0.000 0.310 81 V C -0.639 175.265 176.094 -0.317 0.000 1.090 81 V CA 0.014 62.155 62.300 -0.265 0.000 0.930 81 V CB 1.734 33.458 31.823 -0.164 0.000 1.014 81 V HN 0.965 nan 8.190 nan 0.000 0.425 82 G N 4.003 112.440 108.800 -0.606 0.000 2.490 82 G HA2 0.577 4.537 3.960 0.000 0.000 0.308 82 G HA3 0.577 4.537 3.960 0.000 0.000 0.308 82 G C -1.740 172.850 174.900 -0.516 0.000 1.286 82 G CA -0.229 44.557 45.100 -0.523 0.000 0.825 82 G HN 0.897 nan 8.290 nan 0.000 0.479 83 Q N -1.248 118.479 119.800 -0.121 0.000 2.352 83 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 83 Q C -1.386 174.600 176.000 -0.023 0.000 1.006 83 Q CA -0.696 55.109 55.803 0.003 0.000 0.880 83 Q CB 2.393 31.049 28.738 -0.136 0.000 1.392 83 Q HN 0.884 nan 8.270 nan 0.000 0.401 84 c N 3.823 122.371 118.600 -0.088 0.000 2.466 84 c HA 0.741 5.311 4.570 0.000 0.000 0.379 84 c C -0.986 172.799 174.090 -0.507 0.000 1.251 84 c CA -0.112 56.133 56.329 -0.139 0.000 2.263 84 c CB -0.437 42.014 42.510 -0.098 0.000 2.511 84 c HN 0.694 nan 8.230 nan 0.000 0.573 85 F N 3.366 123.388 119.950 0.120 0.000 2.563 85 F HA 0.585 5.112 4.527 -0.000 0.000 0.316 85 F C 0.060 175.926 175.800 0.111 0.000 1.076 85 F CA -0.710 57.352 58.000 0.103 0.000 0.921 85 F CB 1.692 40.747 39.000 0.091 0.000 1.209 85 F HN 0.415 nan 8.300 nan 0.000 0.462 86 V N 3.513 123.577 119.914 0.251 0.000 2.409 86 V HA 0.472 4.592 4.120 0.000 0.000 0.291 86 V C -0.832 175.358 176.094 0.161 0.000 1.020 86 V CA -0.470 61.936 62.300 0.177 0.000 0.848 86 V CB 1.051 32.944 31.823 0.116 0.000 0.990 86 V HN 0.824 nan 8.190 nan 0.000 0.430 87 D N 5.794 126.275 120.400 0.135 0.000 2.447 87 D HA 0.223 4.863 4.640 0.000 0.000 0.265 87 D C 1.149 177.494 176.300 0.075 0.000 1.250 87 D CA -0.316 53.744 54.000 0.101 0.000 1.046 87 D CB 0.568 41.419 40.800 0.085 0.000 1.095 87 D HN 0.513 nan 8.370 nan 0.000 0.555 88 R N -0.668 119.866 120.500 0.058 0.000 2.133 88 R HA -0.142 4.198 4.340 0.000 0.000 0.247 88 R C 1.910 178.234 176.300 0.040 0.000 1.151 88 R CA 1.442 57.568 56.100 0.044 0.000 0.971 88 R CB -0.350 29.971 30.300 0.035 0.000 0.866 88 R HN 0.439 nan 8.270 nan 0.000 0.447 89 R N -0.457 120.067 120.500 0.041 0.000 2.334 89 R HA 0.107 4.447 4.340 0.000 0.000 0.220 89 R C 0.866 177.188 176.300 0.036 0.000 0.917 89 R CA 0.467 56.587 56.100 0.034 0.000 1.073 89 R CB 0.758 31.077 30.300 0.031 0.000 1.056 89 R HN 0.430 nan 8.270 nan 0.000 0.506 90 G N 2.020 110.848 108.800 0.047 0.000 2.148 90 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 90 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 90 G C 0.030 174.964 174.900 0.056 0.000 0.981 90 G CA 0.149 45.277 45.100 0.048 0.000 0.670 90 G HN 0.326 nan 8.290 nan 0.000 0.528 91 K N 0.988 121.429 120.400 0.068 0.000 2.339 91 K HA 0.393 4.713 4.320 0.000 0.000 0.286 91 K C 0.309 176.991 176.600 0.137 0.000 1.050 91 K CA -0.135 56.202 56.287 0.084 0.000 0.956 91 K CB 0.235 32.783 32.500 0.080 0.000 0.990 91 K HN 0.445 nan 8.250 nan 0.000 0.475 92 E N 3.565 123.868 120.200 0.171 0.000 2.266 92 E HA 0.269 4.619 4.350 0.000 0.000 0.277 92 E C -0.954 175.878 176.600 0.387 0.000 1.018 92 E CA -0.426 56.145 56.400 0.285 0.000 0.840 92 E CB 1.248 31.166 29.700 0.363 0.000 1.082 92 E HN 0.344 nan 8.360 nan 0.000 0.395 93 M N 2.375 122.203 119.600 0.380 0.000 2.326 93 M HA 0.314 4.794 4.480 0.000 0.000 0.292 93 M C -1.436 175.067 176.300 0.337 0.000 1.081 93 M CA -0.203 55.328 55.300 0.385 0.000 0.919 93 M CB 1.685 34.471 32.600 0.311 0.000 1.634 93 M HN 0.285 nan 8.290 nan 0.000 0.451 94 L N 3.270 124.656 121.223 0.271 0.000 2.260 94 L HA 0.418 4.758 4.340 0.000 0.000 0.289 94 L C 0.045 177.151 176.870 0.392 0.000 1.057 94 L CA -0.631 54.347 54.840 0.230 0.000 0.811 94 L CB 0.496 42.554 42.059 -0.002 0.000 1.184 94 L HN 0.529 nan 8.230 nan 0.000 0.429 95 E N 5.576 126.011 120.200 0.392 0.000 2.130 95 E HA 0.454 4.804 4.350 0.000 0.000 0.284 95 E C -0.535 176.221 176.600 0.260 0.000 1.018 95 E CA -0.003 56.599 56.400 0.336 0.000 0.817 95 E CB 1.773 31.691 29.700 0.364 0.000 1.078 95 E HN 0.514 nan 8.360 nan 0.000 0.396 96 M N 1.356 121.131 119.600 0.293 0.000 2.530 96 M HA 0.619 5.100 4.480 0.000 0.000 0.307 96 M C -0.472 175.959 176.300 0.217 0.000 1.161 96 M CA -0.983 54.479 55.300 0.270 0.000 0.903 96 M CB 2.331 35.240 32.600 0.516 0.000 1.711 96 M HN 0.388 nan 8.290 nan 0.000 0.451 97 A N 2.622 125.498 122.820 0.093 0.000 2.356 97 A HA 0.964 5.284 4.320 0.000 0.000 0.323 97 A C -1.700 175.868 177.584 -0.026 0.000 1.119 97 A CA -0.572 51.435 52.037 -0.050 0.000 0.790 97 A CB 1.376 20.303 19.000 -0.122 0.000 1.273 97 A HN 0.960 nan 8.150 nan 0.000 0.452 98 W N 0.554 121.727 121.300 -0.211 0.000 3.107 98 W HA 0.690 5.350 4.660 0.000 0.000 0.331 98 W C -2.559 173.771 176.519 -0.315 0.000 1.204 98 W CA -1.003 56.069 57.345 -0.454 0.000 1.184 98 W CB 0.880 29.756 29.460 -0.973 0.000 1.421 98 W HN 0.512 nan 8.180 nan 0.000 0.544 99 L N 3.557 124.824 121.223 0.074 0.000 2.362 99 L HA 0.487 4.827 4.340 0.000 0.000 0.275 99 L C -0.788 176.199 176.870 0.195 0.000 0.998 99 L CA -1.074 53.842 54.840 0.125 0.000 0.820 99 L CB 1.916 43.971 42.059 -0.007 0.000 1.270 99 L HN 0.329 nan 8.230 nan 0.000 0.415 100 L N 3.898 125.290 121.223 0.283 0.000 2.298 100 L HA 0.565 4.906 4.340 0.000 0.000 0.284 100 L C -0.435 176.479 176.870 0.074 0.000 1.013 100 L CA -0.284 54.639 54.840 0.138 0.000 0.824 100 L CB 1.156 43.260 42.059 0.075 0.000 1.221 100 L HN 0.510 nan 8.230 nan 0.000 0.418 101 R N 3.421 123.947 120.500 0.043 0.000 2.295 101 R HA 0.479 4.819 4.340 0.000 0.000 0.324 101 R C -0.755 175.540 176.300 -0.008 0.000 0.968 101 R CA -0.210 55.894 56.100 0.006 0.000 0.837 101 R CB 0.804 31.105 30.300 0.002 0.000 1.133 101 R HN 0.731 nan 8.270 nan 0.000 0.450 102 E N 1.783 121.960 120.200 -0.038 0.000 2.283 102 E HA 0.108 4.458 4.350 0.000 0.000 0.271 102 E C -0.858 175.711 176.600 -0.051 0.000 1.031 102 E CA -0.614 55.754 56.400 -0.052 0.000 0.868 102 E CB 1.207 30.863 29.700 -0.075 0.000 1.094 102 E HN 0.511 nan 8.360 nan 0.000 0.401 103 E N 2.423 122.596 120.200 -0.044 0.000 2.180 103 E HA 0.157 4.507 4.350 0.000 0.000 0.283 103 E C -0.772 175.799 176.600 -0.047 0.000 1.061 103 E CA -0.524 55.853 56.400 -0.038 0.000 0.861 103 E CB 0.685 30.369 29.700 -0.027 0.000 1.056 103 E HN 0.297 nan 8.360 nan 0.000 0.407 104 V N 2.370 122.253 119.914 -0.051 0.000 2.732 104 V HA 0.419 4.539 4.120 0.000 0.000 0.310 104 V C -1.936 174.138 176.094 -0.034 0.000 1.053 104 V CA -1.494 60.772 62.300 -0.057 0.000 0.957 104 V CB 1.056 32.827 31.823 -0.087 0.000 1.018 104 V HN 0.634 nan 8.190 nan 0.000 0.452 105 P HA 0.055 nan 4.420 nan 0.000 0.219 105 P C 0.403 177.700 177.300 -0.004 0.000 1.150 105 P CA 1.389 64.481 63.100 -0.013 0.000 0.814 105 P CB 0.064 31.759 31.700 -0.008 0.000 0.787 106 S N -2.827 112.872 115.700 -0.002 0.000 2.607 106 S HA 0.408 4.878 4.470 0.000 0.000 0.273 106 S C 0.659 175.269 174.600 0.016 0.000 1.148 106 S CA -0.958 57.249 58.200 0.011 0.000 0.833 106 S CB 1.964 65.177 63.200 0.022 0.000 1.130 106 S HN -0.160 nan 8.310 nan 0.000 0.470 107 R N 0.799 121.313 120.500 0.024 0.000 2.120 107 R HA 0.009 4.349 4.340 0.000 0.000 0.234 107 R C 1.496 177.834 176.300 0.064 0.000 1.123 107 R CA 1.429 57.548 56.100 0.033 0.000 0.975 107 R CB -0.317 30.000 30.300 0.030 0.000 0.866 107 R HN 0.724 nan 8.270 nan 0.000 0.446 108 K N -0.113 120.334 120.400 0.078 0.000 2.362 108 K HA -0.089 4.231 4.320 0.000 0.000 0.200 108 K C 0.522 177.258 176.600 0.227 0.000 1.046 108 K CA 0.964 57.332 56.287 0.135 0.000 0.952 108 K CB 0.194 32.758 32.500 0.106 0.000 0.753 108 K HN 0.218 nan 8.250 nan 0.000 0.466 109 D N -0.133 120.332 120.400 0.108 0.000 2.349 109 D HA -0.037 4.603 4.640 0.000 0.000 0.214 109 D C 1.540 177.729 176.300 -0.186 0.000 1.063 109 D CA 0.631 54.619 54.000 -0.020 0.000 0.847 109 D CB 0.270 41.027 40.800 -0.072 0.000 0.933 109 D HN 0.240 nan 8.370 nan 0.000 0.513 110 T N -1.170 113.370 114.554 -0.025 0.000 2.833 110 T HA -0.170 4.180 4.350 0.000 0.000 0.269 110 T C 2.033 176.685 174.700 -0.080 0.000 1.054 110 T CA 0.610 62.680 62.100 -0.051 0.000 1.135 110 T CB -0.748 68.132 68.868 0.020 0.000 0.869 110 T HN 0.430 nan 8.240 nan 0.000 0.466 111 W N 3.936 125.233 121.300 -0.005 0.000 2.364 111 W HA -0.102 4.558 4.660 -0.000 0.000 0.281 111 W C 1.401 177.917 176.519 -0.006 0.000 1.219 111 W CA 1.231 58.572 57.345 -0.007 0.000 1.220 111 W CB -0.673 28.782 29.460 -0.008 0.000 1.127 111 W HN 0.479 nan 8.180 nan 0.000 0.556 112 K N 0.412 120.099 120.400 -1.189 0.000 2.387 112 K HA 0.498 4.818 4.320 0.000 0.000 0.198 112 K C 1.688 177.980 176.600 -0.514 0.000 1.022 112 K CA 0.632 56.215 56.287 -1.174 0.000 1.128 112 K CB 0.005 31.408 32.500 -1.829 0.000 0.853 112 K HN -0.037 nan 8.250 nan 0.000 0.523 113 A N 1.015 123.634 122.820 -0.335 0.000 2.218 113 A HA 0.098 4.418 4.320 0.000 0.000 0.209 113 A C 0.258 177.774 177.584 -0.113 0.000 1.168 113 A CA 0.305 52.223 52.037 -0.199 0.000 0.804 113 A CB 0.091 19.004 19.000 -0.145 0.000 0.834 113 A HN 0.257 nan 8.150 nan 0.000 0.482 114 T N 0.929 115.427 114.554 -0.092 0.000 2.847 114 T HA 0.484 4.834 4.350 0.000 0.000 0.291 114 T C -0.298 174.392 174.700 -0.017 0.000 0.998 114 T CA -0.522 61.558 62.100 -0.035 0.000 0.967 114 T CB 1.361 70.213 68.868 -0.028 0.000 0.954 114 T HN 0.361 nan 8.240 nan 0.000 0.441 115 R N 1.298 121.821 120.500 0.039 0.000 2.573 115 R HA 0.846 5.186 4.340 0.000 0.000 0.272 115 R C -0.832 175.472 176.300 0.007 0.000 1.009 115 R CA -0.905 55.233 56.100 0.063 0.000 1.059 115 R CB 1.796 32.209 30.300 0.188 0.000 1.112 115 R HN 0.380 nan 8.270 nan 0.000 0.517 116 V N 0.233 119.997 119.914 -0.250 0.000 3.007 116 V HA 0.893 5.013 4.120 0.000 0.000 0.311 116 V C -0.605 174.777 176.094 -1.188 0.000 1.120 116 V CA -0.120 61.791 62.300 -0.648 0.000 0.980 116 V CB 2.065 33.666 31.823 -0.371 0.000 1.033 116 V HN 0.961 nan 8.190 nan 0.000 0.429 117 G N 2.557 110.246 108.800 -1.852 0.000 2.489 117 G HA2 0.704 4.664 3.960 0.000 0.000 0.305 117 G HA3 0.704 4.664 3.960 0.000 0.000 0.305 117 G C -0.773 173.423 174.900 -1.174 0.000 1.311 117 G CA 0.195 44.398 45.100 -1.494 0.000 0.813 117 G HN 1.309 nan 8.290 nan 0.000 0.480 118 T N -2.200 112.093 114.554 -0.434 0.000 2.896 118 T HA 0.773 5.123 4.350 0.000 0.000 0.297 118 T C -0.758 174.115 174.700 0.288 0.000 1.108 118 T CA -0.876 61.191 62.100 -0.055 0.000 1.004 118 T CB 2.233 71.081 68.868 -0.033 0.000 1.159 118 T HN 0.647 nan 8.240 nan 0.000 0.499 119 N N -0.588 118.325 118.700 0.354 0.000 2.416 119 N HA 0.659 5.399 4.740 0.000 0.000 0.276 119 N C -1.824 173.799 175.510 0.189 0.000 1.261 119 N CA -0.957 52.253 53.050 0.267 0.000 0.790 119 N CB 2.643 41.312 38.487 0.303 0.000 1.554 119 N HN 0.540 nan 8.380 nan 0.000 0.481 120 V N 1.888 121.825 119.914 0.039 0.000 2.531 120 V HA 0.508 4.628 4.120 0.000 0.000 0.301 120 V C -1.154 174.948 176.094 0.013 0.000 1.034 120 V CA -0.604 61.770 62.300 0.124 0.000 0.865 120 V CB 0.795 32.690 31.823 0.120 0.000 0.995 120 V HN 0.523 nan 8.190 nan 0.000 0.424 121 F N 2.459 122.543 119.950 0.222 0.000 2.443 121 F HA 0.687 5.214 4.527 0.000 0.000 0.335 121 F C 0.815 176.832 175.800 0.363 0.000 1.104 121 F CA -0.448 57.711 58.000 0.266 0.000 1.013 121 F CB 2.248 41.378 39.000 0.218 0.000 1.136 121 F HN 0.558 nan 8.300 nan 0.000 0.470 122 T N -0.365 114.507 114.554 0.531 0.000 2.932 122 T HA 0.533 4.883 4.350 0.000 0.000 0.289 122 T C -0.459 174.475 174.700 0.389 0.000 1.039 122 T CA -1.129 61.246 62.100 0.458 0.000 1.024 122 T CB 1.668 70.671 68.868 0.226 0.000 1.090 122 T HN 0.568 nan 8.240 nan 0.000 0.496 123 R N 1.706 122.233 120.500 0.044 0.000 2.449 123 R HA 0.434 4.775 4.340 0.000 0.000 0.296 123 R C -0.086 176.065 176.300 -0.248 0.000 1.047 123 R CA -0.200 55.593 56.100 -0.511 0.000 1.018 123 R CB -0.373 29.544 30.300 -0.638 0.000 0.962 123 R HN 0.611 nan 8.270 nan 0.000 0.428 124 V N 0.000 119.758 119.914 -0.261 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 124 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556