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 1evx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.627 177.584 0.071 0.000 1.274 2 A CA 0.000 52.089 52.037 0.086 0.000 0.836 2 A CB 0.000 19.036 19.000 0.059 0.000 0.831 3 L N 1.993 123.256 121.223 0.067 0.000 2.436 3 L HA 0.517 4.857 4.340 -0.001 0.000 0.265 3 L C 1.509 178.386 176.870 0.012 0.000 1.168 3 L CA -0.299 54.554 54.840 0.022 0.000 0.815 3 L CB 1.135 43.190 42.059 -0.007 0.000 1.109 3 L HN 0.820 nan 8.230 nan 0.000 0.462 4 T N -2.525 112.028 114.554 -0.001 0.000 2.766 4 T HA -0.025 4.325 4.350 -0.001 0.000 0.295 4 T C 1.050 175.738 174.700 -0.019 0.000 1.024 4 T CA -0.415 61.682 62.100 -0.006 0.000 1.018 4 T CB 0.696 69.560 68.868 -0.007 0.000 1.002 4 T HN 0.701 nan 8.240 nan 0.000 0.532 5 N N 0.595 119.282 118.700 -0.022 0.000 2.104 5 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 5 N C 2.097 177.579 175.510 -0.047 0.000 1.024 5 N CA 1.403 54.431 53.050 -0.036 0.000 0.853 5 N CB -0.528 37.940 38.487 -0.031 0.000 1.008 5 N HN 0.794 nan 8.380 nan 0.000 0.424 6 A N 1.075 123.872 122.820 -0.037 0.000 1.877 6 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 6 A C 2.158 179.714 177.584 -0.046 0.000 1.186 6 A CA 1.333 53.347 52.037 -0.039 0.000 0.620 6 A CB -0.679 18.304 19.000 -0.027 0.000 0.822 6 A HN 0.491 nan 8.150 nan 0.000 0.443 7 Q N -0.647 119.129 119.800 -0.041 0.000 2.124 7 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 7 Q C 1.990 177.947 176.000 -0.073 0.000 0.977 7 Q CA 1.479 57.254 55.803 -0.046 0.000 0.850 7 Q CB -0.315 28.400 28.738 -0.040 0.000 0.901 7 Q HN 0.749 nan 8.270 nan 0.000 0.429 8 I N 0.417 120.933 120.570 -0.089 0.000 2.315 8 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 8 I C 2.045 178.054 176.117 -0.179 0.000 1.117 8 I CA 0.889 62.098 61.300 -0.151 0.000 1.404 8 I CB -0.138 37.778 38.000 -0.140 0.000 1.071 8 I HN 0.215 nan 8.210 nan 0.000 0.419 9 L N 0.450 121.595 121.223 -0.131 0.000 2.083 9 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 9 L C 2.828 179.633 176.870 -0.108 0.000 1.083 9 L CA 1.274 56.039 54.840 -0.126 0.000 0.752 9 L CB -0.781 41.224 42.059 -0.091 0.000 0.899 9 L HN 0.243 nan 8.230 nan 0.000 0.433 10 A N -0.351 122.420 122.820 -0.082 0.000 1.969 10 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 10 A C 2.331 179.887 177.584 -0.046 0.000 1.169 10 A CA 1.396 53.402 52.037 -0.052 0.000 0.635 10 A CB -0.598 18.383 19.000 -0.031 0.000 0.810 10 A HN 0.197 nan 8.150 nan 0.000 0.445 11 V N 0.070 119.928 119.914 -0.094 0.000 2.307 11 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 11 V C 2.395 178.409 176.094 -0.134 0.000 1.045 11 V CA 1.937 64.175 62.300 -0.104 0.000 1.024 11 V CB -0.595 31.029 31.823 -0.332 0.000 0.651 11 V HN 0.571 nan 8.190 nan 0.000 0.449 12 I N 0.069 120.496 120.570 -0.238 0.000 2.226 12 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 12 I C 2.266 178.336 176.117 -0.079 0.000 1.100 12 I CA 1.492 62.638 61.300 -0.256 0.000 1.374 12 I CB -0.443 37.361 38.000 -0.326 0.000 1.057 12 I HN 0.316 nan 8.210 nan 0.000 0.413 13 D N 0.455 120.813 120.400 -0.070 0.000 2.117 13 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 13 D C 2.412 178.709 176.300 -0.005 0.000 0.987 13 D CA 1.900 55.877 54.000 -0.038 0.000 0.829 13 D CB -0.246 40.528 40.800 -0.044 0.000 0.961 13 D HN 0.357 nan 8.370 nan 0.000 0.460 14 S N -0.652 115.068 115.700 0.033 0.000 2.383 14 S HA -0.167 4.303 4.470 -0.001 0.000 0.227 14 S C 2.063 176.709 174.600 0.077 0.000 1.026 14 S CA 0.663 58.910 58.200 0.078 0.000 0.981 14 S CB -0.945 62.344 63.200 0.147 0.000 0.818 14 S HN 0.488 nan 8.310 nan 0.000 0.472 15 W N 2.419 123.586 121.300 -0.221 0.000 2.355 15 W HA -0.034 4.626 4.660 -0.001 0.000 0.309 15 W C 2.171 178.481 176.519 -0.349 0.000 1.206 15 W CA 1.706 58.733 57.345 -0.531 0.000 1.284 15 W CB -0.240 28.745 29.460 -0.792 0.000 1.145 15 W HN 0.332 nan 8.180 nan 0.000 0.502 16 E N -0.125 120.101 120.200 0.043 0.000 2.077 16 E HA -0.316 4.033 4.350 -0.001 0.000 0.193 16 E C 2.009 178.438 176.600 -0.285 0.000 0.989 16 E CA 1.727 58.050 56.400 -0.129 0.000 0.800 16 E CB -0.394 29.296 29.700 -0.016 0.000 0.746 16 E HN 0.494 nan 8.360 nan 0.000 0.452 17 E N 0.161 120.253 120.200 -0.179 0.000 2.077 17 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 17 E C 1.858 178.331 176.600 -0.211 0.000 0.989 17 E CA 1.634 57.941 56.400 -0.155 0.000 0.800 17 E CB 0.122 29.777 29.700 -0.076 0.000 0.746 17 E HN 0.082 nan 8.360 nan 0.000 0.452 18 T N 0.268 114.680 114.554 -0.237 0.000 2.737 18 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 18 T C 1.906 176.208 174.700 -0.664 0.000 1.038 18 T CA 1.215 63.167 62.100 -0.246 0.000 1.144 18 T CB -0.136 68.731 68.868 -0.002 0.000 0.866 18 T HN 0.029 nan 8.240 nan 0.000 0.434 19 V N 1.543 120.796 119.914 -1.102 0.000 2.594 19 V HA -0.064 4.055 4.120 -0.001 0.000 0.253 19 V C 2.797 178.336 176.094 -0.924 0.000 1.069 19 V CA 1.748 62.971 62.300 -1.795 0.000 1.082 19 V CB -1.234 29.505 31.823 -1.808 0.000 0.680 19 V HN 0.606 nan 8.190 nan 0.000 0.469 20 G N -1.082 107.389 108.800 -0.549 0.000 2.498 20 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 20 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 20 G C 1.353 176.238 174.900 -0.025 0.000 1.119 20 G CA 0.316 45.283 45.100 -0.221 0.000 0.766 20 G HN 0.568 nan 8.290 nan 0.000 0.552 21 Q N -0.645 119.093 119.800 -0.103 0.000 2.280 21 Q HA 0.274 4.613 4.340 -0.001 0.000 0.201 21 Q C -0.059 176.023 176.000 0.137 0.000 0.890 21 Q CA -0.523 55.286 55.803 0.011 0.000 0.947 21 Q CB 0.289 29.026 28.738 -0.001 0.000 1.081 21 Q HN 0.492 nan 8.270 nan 0.000 0.502 22 F N 2.305 122.203 119.950 -0.086 0.000 2.471 22 F HA 0.152 4.678 4.527 -0.001 0.000 0.353 22 F C -1.691 174.022 175.800 -0.145 0.000 1.113 22 F CA -2.673 55.245 58.000 -0.138 0.000 1.262 22 F CB 0.543 39.449 39.000 -0.156 0.000 1.146 22 F HN -0.080 nan 8.300 nan 0.000 0.578 23 P HA -0.045 nan 4.420 nan 0.000 0.262 23 P C -0.838 176.358 177.300 -0.174 0.000 1.182 23 P CA 0.084 63.126 63.100 -0.098 0.000 0.761 23 P CB 0.460 32.095 31.700 -0.109 0.000 0.795 24 V N 5.560 125.311 119.914 -0.272 0.000 2.364 24 V HA 0.228 4.347 4.120 -0.001 0.000 0.272 24 V C 0.420 176.376 176.094 -0.230 0.000 1.036 24 V CA -0.354 61.703 62.300 -0.405 0.000 0.880 24 V CB 0.642 32.130 31.823 -0.558 0.000 0.991 24 V HN 0.355 nan 8.190 nan 0.000 0.460 25 I N 3.835 124.285 120.570 -0.200 0.000 2.377 25 I HA 0.360 4.529 4.170 -0.001 0.000 0.293 25 I C 0.491 176.389 176.117 -0.366 0.000 0.987 25 I CA -0.189 60.949 61.300 -0.269 0.000 1.185 25 I CB 1.594 39.422 38.000 -0.287 0.000 1.341 25 I HN 0.470 nan 8.210 nan 0.000 0.455 26 T N 6.081 120.401 114.554 -0.390 0.000 2.733 26 T HA 0.383 4.732 4.350 -0.001 0.000 0.294 26 T C -0.262 174.061 174.700 -0.628 0.000 0.956 26 T CA -0.256 61.576 62.100 -0.447 0.000 0.987 26 T CB 0.043 68.738 68.868 -0.287 0.000 0.920 26 T HN 0.394 nan 8.240 nan 0.000 0.470 27 H N 1.560 120.404 119.070 -0.375 0.000 2.469 27 H HA 0.422 4.978 4.556 -0.001 0.000 0.342 27 H C -0.488 174.557 175.328 -0.472 0.000 1.115 27 H CA -0.746 55.115 56.048 -0.311 0.000 1.204 27 H CB 0.924 30.610 29.762 -0.127 0.000 1.492 27 H HN 0.634 nan 8.280 nan 0.000 0.499 28 H N 1.327 120.444 119.070 0.079 0.000 2.504 28 H HA 0.440 4.996 4.556 -0.001 0.000 0.322 28 H C -0.422 174.927 175.328 0.035 0.000 1.055 28 H CA -0.866 55.199 56.048 0.028 0.000 1.231 28 H CB 0.960 30.729 29.762 0.013 0.000 1.417 28 H HN 0.398 nan 8.280 nan 0.000 0.472 29 V N 1.072 121.040 119.914 0.089 0.000 3.001 29 V HA 0.654 4.774 4.120 -0.001 0.000 0.314 29 V C -2.765 173.350 176.094 0.034 0.000 1.099 29 V CA -3.017 59.311 62.300 0.046 0.000 0.989 29 V CB 2.483 34.311 31.823 0.009 0.000 1.040 29 V HN 0.527 nan 8.190 nan 0.000 0.434 30 P HA 0.300 nan 4.420 nan 0.000 0.271 30 P C 0.180 177.473 177.300 -0.013 0.000 1.216 30 P CA 0.051 63.155 63.100 0.007 0.000 0.771 30 P CB 1.264 32.968 31.700 0.006 0.000 0.864 31 L N 1.526 122.740 121.223 -0.015 0.000 2.638 31 L HA 0.336 4.676 4.340 -0.001 0.000 0.232 31 L C 1.176 178.012 176.870 -0.056 0.000 1.099 31 L CA 0.447 55.272 54.840 -0.026 0.000 0.883 31 L CB -0.249 41.806 42.059 -0.007 0.000 1.136 31 L HN 0.698 nan 8.230 nan 0.000 0.492 32 G N -0.801 107.958 108.800 -0.068 0.000 2.662 32 G HA2 0.138 4.097 3.960 -0.001 0.000 0.686 32 G HA3 0.138 4.097 3.960 -0.001 0.000 0.686 32 G C 0.493 175.368 174.900 -0.042 0.000 1.271 32 G CA -0.469 44.568 45.100 -0.105 0.000 0.816 32 G HN 0.437 nan 8.290 nan 0.000 0.608 33 G N -0.963 107.823 108.800 -0.023 0.000 2.179 33 G HA2 0.341 4.301 3.960 -0.001 0.000 0.257 33 G HA3 0.341 4.301 3.960 -0.001 0.000 0.257 33 G C 2.070 176.978 174.900 0.013 0.000 1.010 33 G CA 1.125 46.227 45.100 0.003 0.000 0.736 33 G HN 3.123 nan 8.290 nan 0.000 0.513 34 G N -2.550 106.261 108.800 0.019 0.000 2.184 34 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.264 34 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.264 34 G C 0.357 175.268 174.900 0.017 0.000 0.975 34 G CA 0.848 45.962 45.100 0.023 0.000 0.642 34 G HN 1.263 nan 8.290 nan 0.000 0.536 35 L N -0.106 121.124 121.223 0.012 0.000 2.399 35 L HA 0.802 5.142 4.340 -0.001 0.000 0.265 35 L C 0.426 177.306 176.870 0.017 0.000 1.089 35 L CA -0.736 54.112 54.840 0.013 0.000 0.802 35 L CB 1.436 43.502 42.059 0.011 0.000 1.180 35 L HN 0.389 nan 8.230 nan 0.000 0.454 36 Q N -0.536 119.279 119.800 0.025 0.000 2.387 36 Q HA 0.759 5.099 4.340 -0.001 0.000 0.273 36 Q C -0.570 175.461 176.000 0.051 0.000 1.089 36 Q CA -0.440 55.387 55.803 0.040 0.000 0.824 36 Q CB 2.254 31.019 28.738 0.046 0.000 1.367 36 Q HN 0.810 nan 8.270 nan 0.000 0.443 37 G N 0.154 108.991 108.800 0.062 0.000 2.730 37 G HA2 0.638 4.597 3.960 -0.001 0.000 0.289 37 G HA3 0.638 4.597 3.960 -0.001 0.000 0.289 37 G C -1.343 173.600 174.900 0.070 0.000 1.341 37 G CA -0.618 44.518 45.100 0.061 0.000 0.932 37 G HN 0.499 nan 8.290 nan 0.000 0.481 38 T N 0.983 115.558 114.554 0.035 0.000 2.792 38 T HA 0.609 4.958 4.350 -0.001 0.000 0.280 38 T C -0.344 174.262 174.700 -0.158 0.000 0.990 38 T CA -0.202 61.846 62.100 -0.087 0.000 0.960 38 T CB 1.042 69.884 68.868 -0.043 0.000 0.939 38 T HN 0.275 nan 8.240 nan 0.000 0.439 39 L N 3.168 124.246 121.223 -0.242 0.000 2.362 39 L HA 0.501 4.841 4.340 -0.001 0.000 0.271 39 L C -0.703 176.046 176.870 -0.202 0.000 1.002 39 L CA -1.012 53.774 54.840 -0.090 0.000 0.818 39 L CB 1.857 43.912 42.059 -0.006 0.000 1.298 39 L HN 0.751 nan 8.230 nan 0.000 0.420 40 H N 0.879 120.117 119.070 0.281 0.000 2.673 40 H HA 0.295 4.851 4.556 -0.001 0.000 0.293 40 H C -0.692 174.758 175.328 0.203 0.000 1.065 40 H CA -0.373 55.758 56.048 0.138 0.000 1.236 40 H CB 0.922 30.727 29.762 0.073 0.000 1.389 40 H HN 0.467 nan 8.280 nan 0.000 0.481 41 C N 3.140 122.608 119.300 0.279 0.000 2.401 41 C HA 0.225 4.685 4.460 -0.001 0.000 0.365 41 C C -0.210 174.884 174.990 0.174 0.000 1.250 41 C CA -0.649 58.559 59.018 0.317 0.000 2.131 41 C CB -0.669 27.316 27.740 0.408 0.000 2.445 41 C HN 0.721 nan 8.230 nan 0.000 0.550 42 Y N 1.862 122.210 120.300 0.080 0.000 2.595 42 Y HA 0.301 4.851 4.550 -0.001 0.000 0.336 42 Y C 0.719 176.742 175.900 0.206 0.000 0.996 42 Y CA -0.266 57.897 58.100 0.105 0.000 1.260 42 Y CB 0.061 38.532 38.460 0.019 0.000 1.108 42 Y HN 0.637 nan 8.280 nan 0.000 0.509 43 E N 3.554 123.847 120.200 0.154 0.000 2.259 43 E HA 0.240 4.589 4.350 -0.001 0.000 0.281 43 E C -0.382 175.944 176.600 -0.456 0.000 1.027 43 E CA -0.712 55.681 56.400 -0.012 0.000 0.838 43 E CB 2.083 31.776 29.700 -0.011 0.000 1.066 43 E HN 0.566 nan 8.360 nan 0.000 0.401 44 I N 4.172 124.296 120.570 -0.742 0.000 2.588 44 I HA 0.077 4.247 4.170 -0.001 0.000 0.283 44 I C -2.171 173.507 176.117 -0.731 0.000 1.119 44 I CA -1.968 58.473 61.300 -1.431 0.000 1.419 44 I CB 0.756 37.842 38.000 -1.524 0.000 1.394 44 I HN 0.272 nan 8.210 nan 0.000 0.562 45 P HA -0.118 nan 4.420 nan 0.000 0.269 45 P C 0.332 177.641 177.300 0.014 0.000 1.211 45 P CA -0.234 62.718 63.100 -0.246 0.000 0.781 45 P CB 0.423 31.962 31.700 -0.268 0.000 0.877 46 L N 0.421 121.670 121.223 0.043 0.000 2.395 46 L HA 0.190 4.530 4.340 -0.001 0.000 0.218 46 L C 0.928 177.944 176.870 0.242 0.000 1.130 46 L CA 1.049 55.996 54.840 0.179 0.000 0.826 46 L CB -1.568 40.548 42.059 0.095 0.000 0.941 46 L HN 0.440 nan 8.230 nan 0.000 0.451 47 A N -2.117 120.710 122.820 0.012 0.000 2.610 47 A HA 0.752 5.071 4.320 -0.001 0.000 0.291 47 A C -0.563 176.528 177.584 -0.822 0.000 1.086 47 A CA -0.224 51.696 52.037 -0.194 0.000 0.677 47 A CB 0.273 19.235 19.000 -0.063 0.000 1.278 47 A HN 0.049 nan 8.150 nan 0.000 0.414 48 A N 1.624 123.898 122.820 -0.910 0.000 2.561 48 A HA 0.519 4.839 4.320 -0.001 0.000 0.234 48 A C -1.797 175.553 177.584 -0.391 0.000 1.055 48 A CA -0.155 51.427 52.037 -0.759 0.000 0.756 48 A CB -0.845 17.994 19.000 -0.269 0.000 0.986 48 A HN 0.628 nan 8.150 nan 0.000 0.505 49 P HA 0.306 nan 4.420 nan 0.000 0.286 49 P C -0.649 176.476 177.300 -0.292 0.000 1.269 49 P CA -0.055 62.906 63.100 -0.232 0.000 0.787 49 P CB 0.471 32.122 31.700 -0.082 0.000 0.920 50 Y N 1.634 121.945 120.300 0.019 0.000 2.490 50 Y HA 0.355 4.904 4.550 -0.001 0.000 0.285 50 Y C 1.701 177.579 175.900 -0.037 0.000 1.117 50 Y CA 1.127 59.178 58.100 -0.080 0.000 1.262 50 Y CB -0.088 38.373 38.460 0.002 0.000 1.043 50 Y HN 0.700 nan 8.280 nan 0.000 0.553 51 G N -0.724 108.239 108.800 0.272 0.000 2.402 51 G HA2 0.013 3.973 3.960 -0.001 0.000 0.666 51 G HA3 0.013 3.973 3.960 -0.001 0.000 0.666 51 G C -1.344 173.813 174.900 0.428 0.000 1.402 51 G CA -1.132 44.170 45.100 0.336 0.000 0.920 51 G HN -0.116 nan 8.290 nan 0.000 0.651 52 V N 1.913 122.011 119.914 0.307 0.000 2.506 52 V HA 0.331 4.451 4.120 -0.001 0.000 0.296 52 V C 1.957 178.202 176.094 0.251 0.000 1.004 52 V CA 2.439 64.877 62.300 0.231 0.000 1.150 52 V CB 0.319 32.233 31.823 0.151 0.000 0.911 52 V HN 2.782 nan 8.190 nan 0.000 0.476 53 G N 4.527 113.384 108.800 0.096 0.000 2.195 53 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.246 53 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.246 53 G C -0.119 174.683 174.900 -0.164 0.000 0.984 53 G CA -0.138 44.847 45.100 -0.191 0.000 0.633 53 G HN 0.538 nan 8.290 nan 0.000 0.525 54 F N 1.509 121.606 119.950 0.246 0.000 2.422 54 F HA 0.769 5.295 4.527 -0.001 0.000 0.333 54 F C 0.592 176.528 175.800 0.227 0.000 1.095 54 F CA 0.085 58.247 58.000 0.271 0.000 1.038 54 F CB 2.155 41.305 39.000 0.251 0.000 1.156 54 F HN 0.443 nan 8.300 nan 0.000 0.483 55 A N 2.683 125.709 122.820 0.344 0.000 2.606 55 A HA 0.566 4.886 4.320 -0.001 0.000 0.293 55 A C -1.214 176.433 177.584 0.104 0.000 1.082 55 A CA -1.037 51.120 52.037 0.201 0.000 0.685 55 A CB 1.581 20.689 19.000 0.180 0.000 1.284 55 A HN 0.509 nan 8.150 nan 0.000 0.408 56 K N 0.871 121.239 120.400 -0.053 0.000 2.350 56 K HA 0.162 4.481 4.320 -0.001 0.000 0.279 56 K C -0.589 175.976 176.600 -0.058 0.000 1.027 56 K CA 0.047 56.250 56.287 -0.140 0.000 0.969 56 K CB 0.777 33.200 32.500 -0.128 0.000 0.954 56 K HN 0.668 nan 8.250 nan 0.000 0.474 57 N N 1.234 119.864 118.700 -0.116 0.000 2.644 57 N HA 0.203 4.942 4.740 -0.001 0.000 0.313 57 N C -0.475 174.980 175.510 -0.092 0.000 1.863 57 N CA 0.360 53.385 53.050 -0.042 0.000 0.918 57 N CB 0.322 38.833 38.487 0.040 0.000 1.320 57 N HN 0.828 nan 8.380 nan 0.000 0.490 58 G N 0.939 109.664 108.800 -0.124 0.000 2.422 58 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.607 58 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.607 58 G C -3.108 171.669 174.900 -0.206 0.000 1.270 58 G CA -0.918 44.110 45.100 -0.120 0.000 0.992 58 G HN 0.160 nan 8.290 nan 0.000 0.499 59 P HA 0.347 nan 4.420 nan 0.000 0.287 59 P C 0.692 177.825 177.300 -0.277 0.000 1.281 59 P CA 1.558 64.544 63.100 -0.190 0.000 0.781 59 P CB 0.819 32.461 31.700 -0.096 0.000 0.903 60 T N -0.198 114.099 114.554 -0.428 0.000 4.543 60 T HA -0.263 4.086 4.350 -0.001 0.000 0.313 60 T C 0.096 174.355 174.700 -0.735 0.000 1.051 60 T CA 1.057 62.847 62.100 -0.517 0.000 2.160 60 T CB -2.279 66.500 68.868 -0.148 0.000 1.904 60 T HN 0.685 nan 8.240 nan 0.000 0.924 61 R N -0.359 119.565 120.500 -0.960 0.000 2.673 61 R HA 0.790 5.129 4.340 -0.001 0.000 0.281 61 R C -1.226 174.694 176.300 -0.634 0.000 0.991 61 R CA -0.676 55.122 56.100 -0.503 0.000 0.896 61 R CB 1.295 31.506 30.300 -0.149 0.000 1.201 61 R HN 0.450 nan 8.270 nan 0.000 0.457 62 W N 1.653 123.061 121.300 0.181 0.000 3.029 62 W HA 0.477 5.137 4.660 -0.001 0.000 0.339 62 W C -0.625 176.038 176.519 0.240 0.000 1.198 62 W CA -0.653 56.783 57.345 0.152 0.000 1.148 62 W CB 2.151 31.700 29.460 0.149 0.000 1.451 62 W HN 0.311 nan 8.180 nan 0.000 0.564 63 Q N 0.437 120.516 119.800 0.466 0.000 2.413 63 Q HA 0.354 4.694 4.340 -0.001 0.000 0.276 63 Q C -1.837 174.380 176.000 0.361 0.000 1.099 63 Q CA -0.974 55.055 55.803 0.377 0.000 0.814 63 Q CB 3.626 32.496 28.738 0.220 0.000 1.379 63 Q HN 0.381 nan 8.270 nan 0.000 0.436 64 Y N 1.953 122.354 120.300 0.169 0.000 2.341 64 Y HA 0.390 4.939 4.550 -0.001 0.000 0.338 64 Y C -1.250 174.752 175.900 0.169 0.000 0.965 64 Y CA -0.572 57.494 58.100 -0.056 0.000 1.108 64 Y CB 0.956 39.392 38.460 -0.040 0.000 1.180 64 Y HN 0.329 nan 8.280 nan 0.000 0.458 65 K N 6.433 126.600 120.400 -0.389 0.000 2.375 65 K HA 0.679 4.999 4.320 -0.001 0.000 0.249 65 K C -1.088 175.316 176.600 -0.326 0.000 0.942 65 K CA -1.202 54.948 56.287 -0.229 0.000 0.806 65 K CB 2.740 35.154 32.500 -0.143 0.000 1.227 65 K HN 0.558 nan 8.250 nan 0.000 0.430 66 R N 0.792 121.256 120.500 -0.060 0.000 2.651 66 R HA 0.360 4.700 4.340 -0.001 0.000 0.278 66 R C -0.970 175.369 176.300 0.065 0.000 1.010 66 R CA -0.757 55.347 56.100 0.007 0.000 0.896 66 R CB 2.308 32.717 30.300 0.182 0.000 1.211 66 R HN 0.617 nan 8.270 nan 0.000 0.456 67 T N 3.560 118.140 114.554 0.044 0.000 2.743 67 T HA 0.564 4.914 4.350 -0.001 0.000 0.292 67 T C 0.327 175.078 174.700 0.084 0.000 0.972 67 T CA -0.271 61.868 62.100 0.065 0.000 0.967 67 T CB 0.351 69.234 68.868 0.025 0.000 0.926 67 T HN 0.307 nan 8.240 nan 0.000 0.459 68 I N 3.576 124.230 120.570 0.139 0.000 2.447 68 I HA 0.329 4.499 4.170 -0.001 0.000 0.287 68 I C -0.168 176.010 176.117 0.101 0.000 1.023 68 I CA -0.984 60.366 61.300 0.083 0.000 1.083 68 I CB 1.541 39.533 38.000 -0.014 0.000 1.245 68 I HN 0.466 nan 8.210 nan 0.000 0.434 69 N N 5.655 124.390 118.700 0.059 0.000 2.725 69 N HA -0.222 4.517 4.740 -0.001 0.000 0.251 69 N C 0.091 175.631 175.510 0.050 0.000 1.031 69 N CA 1.065 54.145 53.050 0.051 0.000 0.720 69 N CB -0.820 37.702 38.487 0.057 0.000 0.930 69 N HN 0.822 nan 8.380 nan 0.000 0.543 70 Q N -4.532 115.292 119.800 0.040 0.000 2.452 70 Q HA -0.240 4.100 4.340 -0.001 0.000 0.248 70 Q C -0.715 175.295 176.000 0.017 0.000 0.874 70 Q CA 1.244 57.061 55.803 0.024 0.000 1.208 70 Q CB -1.559 27.187 28.738 0.014 0.000 1.569 70 Q HN 0.353 nan 8.270 nan 0.000 0.579 71 V N 0.708 120.646 119.914 0.041 0.000 2.604 71 V HA 0.410 4.529 4.120 -0.001 0.000 0.305 71 V C 0.343 176.438 176.094 0.002 0.000 1.043 71 V CA -0.869 61.424 62.300 -0.012 0.000 0.888 71 V CB 2.127 33.923 31.823 -0.046 0.000 0.995 71 V HN 0.043 nan 8.190 nan 0.000 0.429 72 V N 4.897 124.753 119.914 -0.097 0.000 2.488 72 V HA 0.303 4.422 4.120 -0.001 0.000 0.277 72 V C 0.035 175.968 176.094 -0.269 0.000 1.046 72 V CA -0.230 62.008 62.300 -0.103 0.000 0.986 72 V CB 0.387 32.146 31.823 -0.106 0.000 0.989 72 V HN 0.776 nan 8.190 nan 0.000 0.475 73 H N 5.160 124.056 119.070 -0.289 0.000 2.492 73 H HA 0.633 5.189 4.556 -0.001 0.000 0.345 73 H C -0.449 174.408 175.328 -0.784 0.000 1.136 73 H CA -0.770 54.916 56.048 -0.603 0.000 1.202 73 H CB 2.044 31.349 29.762 -0.760 0.000 1.524 73 H HN 0.546 nan 8.280 nan 0.000 0.506 74 R N 2.015 122.054 120.500 -0.769 0.000 2.621 74 R HA 0.373 4.713 4.340 -0.001 0.000 0.292 74 R C -0.959 175.045 176.300 -0.494 0.000 0.969 74 R CA -0.708 55.116 56.100 -0.460 0.000 0.887 74 R CB 2.482 32.661 30.300 -0.201 0.000 1.180 74 R HN 0.499 nan 8.270 nan 0.000 0.450 75 W N 0.367 121.744 121.300 0.128 0.000 3.031 75 W HA 0.392 5.052 4.660 -0.001 0.000 0.337 75 W C 0.105 176.741 176.519 0.195 0.000 1.187 75 W CA -1.375 56.057 57.345 0.145 0.000 1.166 75 W CB 1.948 31.476 29.460 0.113 0.000 1.437 75 W HN 0.756 nan 8.180 nan 0.000 0.551 76 G N 0.830 109.899 108.800 0.448 0.000 2.340 76 G HA2 0.176 4.135 3.960 -0.001 0.000 0.245 76 G HA3 0.176 4.135 3.960 -0.001 0.000 0.245 76 G C 1.051 176.227 174.900 0.461 0.000 1.294 76 G CA 0.338 45.688 45.100 0.415 0.000 0.896 76 G HN 0.503 nan 8.290 nan 0.000 0.522 77 S N 1.793 117.815 115.700 0.535 0.000 2.407 77 S HA -0.246 4.223 4.470 -0.001 0.000 0.235 77 S C 1.598 176.562 174.600 0.607 0.000 1.036 77 S CA 1.894 60.504 58.200 0.682 0.000 1.013 77 S CB -0.439 63.284 63.200 0.872 0.000 0.820 77 S HN 0.744 nan 8.310 nan 0.000 0.476 78 H N 0.895 120.282 119.070 0.527 0.000 2.553 78 H HA 0.191 4.746 4.556 -0.001 0.000 0.265 78 H C 2.382 177.798 175.328 0.146 0.000 0.964 78 H CA 1.078 57.313 56.048 0.312 0.000 1.156 78 H CB 0.099 29.968 29.762 0.178 0.000 1.411 78 H HN 0.714 nan 8.280 nan 0.000 0.558 79 T N -2.322 112.361 114.554 0.215 0.000 3.067 79 T HA -0.026 4.324 4.350 -0.001 0.000 0.257 79 T C 2.053 176.490 174.700 -0.439 0.000 1.105 79 T CA 0.424 62.547 62.100 0.038 0.000 1.104 79 T CB -0.562 68.444 68.868 0.230 0.000 0.925 79 T HN 0.086 nan 8.240 nan 0.000 0.498 80 V N 2.951 122.444 119.914 -0.701 0.000 2.324 80 V HA -0.105 4.014 4.120 -0.001 0.000 0.250 80 V C -0.194 175.169 176.094 -1.217 0.000 1.060 80 V CA 2.009 63.628 62.300 -1.135 0.000 1.042 80 V CB -1.656 29.143 31.823 -1.707 0.000 0.650 80 V HN 0.438 nan 8.190 nan 0.000 0.450 81 P HA -0.119 nan 4.420 nan 0.000 0.221 81 P C 0.785 177.296 177.300 -1.314 0.000 1.145 81 P CA 1.382 63.652 63.100 -1.383 0.000 0.795 81 P CB -0.133 30.633 31.700 -1.556 0.000 0.775 82 F N -1.980 117.510 119.950 -0.768 0.000 2.750 82 F HA 0.265 4.792 4.527 -0.000 0.000 0.297 82 F C 1.556 176.892 175.800 -0.773 0.000 1.138 82 F CA -0.234 57.242 58.000 -0.873 0.000 1.346 82 F CB -0.858 37.221 39.000 -1.534 0.000 0.965 82 F HN -0.219 nan 8.300 nan 0.000 0.514 83 L N -0.134 120.778 121.223 -0.519 0.000 2.456 83 L HA -0.079 4.261 4.340 -0.001 0.000 0.224 83 L C 1.615 178.356 176.870 -0.215 0.000 1.148 83 L CA 1.015 55.634 54.840 -0.369 0.000 0.825 83 L CB -0.183 41.593 42.059 -0.471 0.000 0.937 83 L HN 0.361 nan 8.230 nan 0.000 0.450 84 L N -1.398 119.700 121.223 -0.209 0.000 2.607 84 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 84 L C 0.616 177.451 176.870 -0.058 0.000 1.123 84 L CA -0.060 54.711 54.840 -0.116 0.000 0.890 84 L CB 0.088 42.076 42.059 -0.119 0.000 1.103 84 L HN 0.120 nan 8.230 nan 0.000 0.468 85 E N 1.163 121.323 120.200 -0.067 0.000 2.227 85 E HA 0.361 4.710 4.350 -0.001 0.000 0.268 85 E C -2.195 174.491 176.600 0.144 0.000 0.990 85 E CA -2.068 54.353 56.400 0.036 0.000 0.856 85 E CB 0.623 30.339 29.700 0.027 0.000 1.159 85 E HN -0.124 nan 8.360 nan 0.000 0.401 86 P HA 0.005 nan 4.420 nan 0.000 0.269 86 P C 0.097 177.617 177.300 0.366 0.000 1.209 86 P CA 0.004 63.225 63.100 0.201 0.000 0.776 86 P CB 0.516 32.297 31.700 0.135 0.000 0.876 87 D N 0.482 121.061 120.400 0.298 0.000 2.340 87 D HA -0.014 4.626 4.640 -0.001 0.000 0.220 87 D C -0.114 176.248 176.300 0.103 0.000 1.039 87 D CA -0.072 54.141 54.000 0.355 0.000 0.866 87 D CB -0.596 40.383 40.800 0.299 0.000 0.913 87 D HN 0.581 nan 8.370 nan 0.000 0.523 88 N N -0.969 117.764 118.700 0.055 0.000 3.049 88 N HA 0.209 4.949 4.740 -0.001 0.000 0.244 88 N C -1.860 173.643 175.510 -0.012 0.000 1.203 88 N CA -0.834 52.199 53.050 -0.029 0.000 0.945 88 N CB 0.780 39.262 38.487 -0.009 0.000 1.616 88 N HN -0.197 nan 8.380 nan 0.000 0.505 89 I N 1.974 122.520 120.570 -0.041 0.000 2.388 89 I HA 0.368 4.537 4.170 -0.001 0.000 0.281 89 I C 0.371 176.477 176.117 -0.019 0.000 1.046 89 I CA -0.131 61.157 61.300 -0.020 0.000 1.187 89 I CB -0.486 37.498 38.000 -0.028 0.000 1.351 89 I HN 0.960 nan 8.210 nan 0.000 0.472 90 N N 4.628 123.324 118.700 -0.006 0.000 2.780 90 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 90 N C 1.099 176.603 175.510 -0.009 0.000 1.102 90 N CA 0.517 53.564 53.050 -0.005 0.000 0.697 90 N CB -0.463 38.020 38.487 -0.006 0.000 1.028 90 N HN 1.058 nan 8.380 nan 0.000 0.554 91 G N -0.002 108.792 108.800 -0.010 0.000 2.284 91 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.230 91 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.230 91 G C 0.113 174.997 174.900 -0.027 0.000 1.021 91 G CA 0.473 45.566 45.100 -0.012 0.000 0.619 91 G HN 0.386 nan 8.290 nan 0.000 0.510 92 K N 2.632 123.008 120.400 -0.039 0.000 2.351 92 K HA 0.413 4.732 4.320 -0.001 0.000 0.287 92 K C 0.350 176.893 176.600 -0.095 0.000 1.068 92 K CA 0.353 56.604 56.287 -0.060 0.000 0.998 92 K CB 0.058 32.521 32.500 -0.062 0.000 0.968 92 K HN 0.218 nan 8.250 nan 0.000 0.464 93 T N 3.698 118.192 114.554 -0.099 0.000 2.902 93 T HA -0.008 4.341 4.350 -0.001 0.000 0.301 93 T C 0.144 174.678 174.700 -0.276 0.000 1.012 93 T CA -0.340 61.675 62.100 -0.142 0.000 1.151 93 T CB 0.081 68.890 68.868 -0.098 0.000 0.946 93 T HN 0.550 nan 8.240 nan 0.000 0.542 94 C N 4.057 123.084 119.300 -0.455 0.000 2.463 94 C HA 0.681 5.140 4.460 -0.001 0.000 0.380 94 C C 1.236 175.559 174.990 -1.112 0.000 1.264 94 C CA -0.729 57.728 59.018 -0.935 0.000 2.161 94 C CB -0.144 26.672 27.740 -1.540 0.000 2.515 94 C HN 1.040 nan 8.230 nan 0.000 0.565 95 T N -0.215 113.757 114.554 -0.969 0.000 2.906 95 T HA 0.707 5.057 4.350 -0.001 0.000 0.295 95 T C -0.550 173.973 174.700 -0.295 0.000 1.061 95 T CA -0.572 61.205 62.100 -0.539 0.000 1.000 95 T CB 1.576 70.311 68.868 -0.222 0.000 1.103 95 T HN 0.938 nan 8.240 nan 0.000 0.486 96 A N 2.006 124.912 122.820 0.143 0.000 2.410 96 A HA 0.565 4.885 4.320 -0.001 0.000 0.292 96 A C 0.581 178.171 177.584 0.010 0.000 1.232 96 A CA -0.468 51.733 52.037 0.274 0.000 0.893 96 A CB -0.524 18.724 19.000 0.413 0.000 1.131 96 A HN 0.901 nan 8.150 nan 0.000 0.530 97 S N 2.384 118.049 115.700 -0.059 0.000 2.457 97 S HA 0.382 4.851 4.470 -0.001 0.000 0.289 97 S C -0.390 174.122 174.600 -0.146 0.000 1.163 97 S CA -0.506 57.638 58.200 -0.093 0.000 1.078 97 S CB -0.015 63.121 63.200 -0.107 0.000 0.987 97 S HN 0.726 nan 8.310 nan 0.000 0.482 98 H N 4.959 123.944 119.070 -0.142 0.000 2.846 98 H HA 0.272 4.827 4.556 -0.001 0.000 0.278 98 H C 0.973 176.078 175.328 -0.373 0.000 1.117 98 H CA -0.145 55.793 56.048 -0.183 0.000 1.406 98 H CB 0.567 30.220 29.762 -0.182 0.000 1.445 98 H HN 0.568 nan 8.280 nan 0.000 0.469 99 L N 2.343 123.452 121.223 -0.190 0.000 2.362 99 L HA -0.136 4.204 4.340 -0.001 0.000 0.219 99 L C 1.735 178.356 176.870 -0.416 0.000 1.134 99 L CA 0.666 55.316 54.840 -0.316 0.000 0.807 99 L CB -0.148 41.815 42.059 -0.160 0.000 0.927 99 L HN 0.732 nan 8.230 nan 0.000 0.447 100 C N -3.311 115.823 119.300 -0.277 0.000 2.791 100 C HA 0.198 4.657 4.460 -0.001 0.000 0.270 100 C C 1.161 176.101 174.990 -0.083 0.000 1.257 100 C CA -0.586 58.322 59.018 -0.185 0.000 1.699 100 C CB -0.987 26.694 27.740 -0.099 0.000 1.904 100 C HN 0.594 nan 8.230 nan 0.000 0.603 101 H N 1.098 120.152 119.070 -0.028 0.000 2.741 101 H HA -0.174 4.381 4.556 -0.001 0.000 0.305 101 H C -0.260 174.962 175.328 -0.177 0.000 1.169 101 H CA 1.510 57.500 56.048 -0.097 0.000 1.144 101 H CB -1.961 27.730 29.762 -0.118 0.000 1.397 101 H HN 0.739 nan 8.280 nan 0.000 0.409 102 N N 0.655 119.241 118.700 -0.190 0.000 2.623 102 N HA 0.124 4.864 4.740 -0.001 0.000 0.256 102 N C 0.908 176.130 175.510 -0.480 0.000 1.045 102 N CA 0.117 53.041 53.050 -0.210 0.000 0.863 102 N CB 0.925 39.362 38.487 -0.082 0.000 1.182 102 N HN 0.063 nan 8.380 nan 0.000 0.523 103 T N 2.042 116.350 114.554 -0.411 0.000 2.699 103 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 103 T C 1.638 176.425 174.700 0.144 0.000 1.036 103 T CA 1.356 63.263 62.100 -0.321 0.000 1.147 103 T CB 0.047 68.941 68.868 0.043 0.000 0.862 103 T HN 0.478 nan 8.240 nan 0.000 0.446 104 R N -0.175 120.447 120.500 0.202 0.000 2.189 104 R HA 0.078 4.418 4.340 -0.001 0.000 0.223 104 R C 1.413 177.861 176.300 0.246 0.000 1.092 104 R CA 0.111 56.319 56.100 0.180 0.000 0.989 104 R CB -0.508 29.860 30.300 0.115 0.000 0.876 104 R HN 0.367 nan 8.270 nan 0.000 0.457 105 C N 0.941 120.403 119.300 0.269 0.000 2.653 105 C HA 0.048 4.508 4.460 -0.001 0.000 0.421 105 C C 0.744 176.032 174.990 0.496 0.000 1.334 105 C CA -0.265 58.987 59.018 0.391 0.000 1.885 105 C CB -0.158 27.802 27.740 0.366 0.000 2.645 105 C HN 0.475 nan 8.230 nan 0.000 0.601 106 H N 2.040 121.329 119.070 0.365 0.000 2.785 106 H HA 0.276 4.831 4.556 -0.001 0.000 0.268 106 H C 0.312 175.718 175.328 0.131 0.000 1.153 106 H CA -0.187 56.055 56.048 0.324 0.000 1.111 106 H CB -0.237 29.576 29.762 0.085 0.000 1.633 106 H HN 0.662 nan 8.280 nan 0.000 0.576 107 N N 3.213 121.999 118.700 0.144 0.000 2.434 107 N HA -0.037 4.702 4.740 -0.001 0.000 0.268 107 N C -1.546 173.957 175.510 -0.011 0.000 1.256 107 N CA -1.369 51.586 53.050 -0.160 0.000 0.914 107 N CB 1.204 39.485 38.487 -0.343 0.000 1.088 107 N HN 0.149 nan 8.380 nan 0.000 0.478 108 P HA -0.101 nan 4.420 nan 0.000 0.223 108 P C 1.131 178.447 177.300 0.027 0.000 1.151 108 P CA 0.959 64.082 63.100 0.039 0.000 0.787 108 P CB 0.290 31.990 31.700 -0.001 0.000 0.788 109 L N -1.317 119.904 121.223 -0.004 0.000 2.610 109 L HA 0.004 4.344 4.340 -0.001 0.000 0.232 109 L C 1.807 178.852 176.870 0.292 0.000 1.149 109 L CA 0.711 55.607 54.840 0.093 0.000 0.872 109 L CB -1.003 41.093 42.059 0.061 0.000 0.992 109 L HN 0.162 nan 8.230 nan 0.000 0.447 110 H N -0.989 118.123 119.070 0.070 0.000 2.672 110 H HA 0.370 4.926 4.556 -0.001 0.000 0.277 110 H C -0.044 175.307 175.328 0.038 0.000 1.074 110 H CA -0.371 55.719 56.048 0.071 0.000 1.173 110 H CB 0.903 30.738 29.762 0.121 0.000 1.558 110 H HN 0.170 nan 8.280 nan 0.000 0.539 111 L N 1.158 122.495 121.223 0.189 0.000 2.341 111 L HA 0.477 4.817 4.340 -0.001 0.000 0.267 111 L C -0.326 176.719 176.870 0.291 0.000 1.009 111 L CA -1.053 53.889 54.840 0.171 0.000 0.819 111 L CB 2.315 44.518 42.059 0.240 0.000 1.323 111 L HN 0.198 nan 8.230 nan 0.000 0.425 112 C N -1.451 117.923 119.300 0.123 0.000 3.080 112 C HA 0.549 5.009 4.460 -0.001 0.000 0.307 112 C C -1.130 173.618 174.990 -0.402 0.000 1.311 112 C CA -0.916 58.068 59.018 -0.057 0.000 1.533 112 C CB 1.917 29.631 27.740 -0.043 0.000 1.970 112 C HN 0.981 nan 8.230 nan 0.000 0.467 113 W N 2.809 123.557 121.300 -0.920 0.000 2.318 113 W HA 0.575 5.235 4.660 -0.000 0.000 0.315 113 W C -0.572 175.712 176.519 -0.391 0.000 1.033 113 W CA -0.100 56.720 57.345 -0.875 0.000 1.275 113 W CB 0.979 29.759 29.460 -1.134 0.000 1.250 113 W HN 1.032 nan 8.180 nan 0.000 0.421 114 E N 2.171 122.111 120.200 -0.434 0.000 2.447 114 E HA 0.338 4.688 4.350 -0.001 0.000 0.279 114 E C -0.918 175.472 176.600 -0.349 0.000 1.053 114 E CA -0.840 55.363 56.400 -0.329 0.000 0.840 114 E CB 1.175 30.773 29.700 -0.169 0.000 1.409 114 E HN 0.180 nan 8.360 nan 0.000 0.461 115 S N 0.350 115.912 115.700 -0.230 0.000 2.589 115 S HA 0.079 4.548 4.470 -0.001 0.000 0.265 115 S C 1.240 175.766 174.600 -0.123 0.000 1.342 115 S CA -0.731 57.361 58.200 -0.181 0.000 1.005 115 S CB 0.619 63.751 63.200 -0.112 0.000 0.909 115 S HN 0.644 nan 8.310 nan 0.000 0.555 116 L N 0.305 121.471 121.223 -0.094 0.000 2.042 116 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 116 L C 1.957 178.828 176.870 0.002 0.000 1.076 116 L CA 2.017 56.830 54.840 -0.044 0.000 0.749 116 L CB -0.738 41.304 42.059 -0.028 0.000 0.893 116 L HN 0.767 nan 8.230 nan 0.000 0.432 117 D N -0.093 120.310 120.400 0.005 0.000 2.117 117 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 117 D C 1.762 178.106 176.300 0.073 0.000 0.987 117 D CA 1.223 55.249 54.000 0.042 0.000 0.829 117 D CB -0.101 40.713 40.800 0.023 0.000 0.961 117 D HN 0.330 nan 8.370 nan 0.000 0.460 118 D N 0.112 120.538 120.400 0.043 0.000 2.117 118 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 118 D C 1.786 178.123 176.300 0.062 0.000 0.987 118 D CA 0.526 54.572 54.000 0.077 0.000 0.829 118 D CB -0.341 40.477 40.800 0.031 0.000 0.961 118 D HN 0.108 nan 8.370 nan 0.000 0.460 119 N N 1.273 119.980 118.700 0.011 0.000 2.025 119 N HA -0.159 4.580 4.740 -0.001 0.000 0.194 119 N C 1.484 177.030 175.510 0.061 0.000 1.044 119 N CA 1.209 54.258 53.050 -0.002 0.000 0.851 119 N CB 0.025 38.497 38.487 -0.025 0.000 1.036 119 N HN 0.112 nan 8.380 nan 0.000 0.422 120 K N -0.292 120.172 120.400 0.106 0.000 2.032 120 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 120 K C 2.076 178.877 176.600 0.336 0.000 1.048 120 K CA 1.358 57.760 56.287 0.192 0.000 0.927 120 K CB -0.570 32.077 32.500 0.245 0.000 0.712 120 K HN 0.303 nan 8.250 nan 0.000 0.441 121 G N 1.342 110.355 108.800 0.355 0.000 2.462 121 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 121 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 121 G C 1.344 176.510 174.900 0.444 0.000 1.121 121 G CA 0.579 45.962 45.100 0.471 0.000 0.758 121 G HN 0.261 nan 8.290 nan 0.000 0.559 122 R N 0.061 120.703 120.500 0.236 0.000 2.193 122 R HA -0.039 4.300 4.340 -0.001 0.000 0.229 122 R C 2.207 178.571 176.300 0.107 0.000 1.110 122 R CA 1.059 57.242 56.100 0.138 0.000 0.988 122 R CB -0.366 29.933 30.300 -0.001 0.000 0.871 122 R HN 0.460 nan 8.270 nan 0.000 0.458 123 N N -0.431 118.219 118.700 -0.084 0.000 2.272 123 N HA -0.166 4.574 4.740 -0.001 0.000 0.185 123 N C 0.623 175.776 175.510 -0.595 0.000 1.014 123 N CA 0.943 53.641 53.050 -0.587 0.000 0.870 123 N CB 0.092 37.832 38.487 -1.245 0.000 0.975 123 N HN 0.324 nan 8.380 nan 0.000 0.433 124 W N -0.349 121.002 121.300 0.084 0.000 3.005 124 W HA 0.359 5.019 4.660 0.000 0.000 0.374 124 W C -0.014 176.637 176.519 0.220 0.000 1.076 124 W CA -1.025 56.406 57.345 0.144 0.000 1.794 124 W CB -0.797 28.728 29.460 0.109 0.000 1.113 124 W HN -0.069 nan 8.180 nan 0.000 0.584 125 C N 4.679 124.164 119.300 0.309 0.000 2.653 125 C HA 0.035 4.494 4.460 -0.001 0.000 0.421 125 C C 0.190 175.156 174.990 -0.041 0.000 1.334 125 C CA -1.075 58.072 59.018 0.215 0.000 1.885 125 C CB 0.619 28.508 27.740 0.249 0.000 2.645 125 C HN 0.058 nan 8.230 nan 0.000 0.601 126 P HA 0.144 nan 4.420 nan 0.000 0.225 126 P C 0.561 177.596 177.300 -0.442 0.000 1.148 126 P CA 1.853 64.498 63.100 -0.758 0.000 0.779 126 P CB -0.131 31.333 31.700 -0.392 0.000 0.780 127 G N 0.109 108.803 108.800 -0.177 0.000 2.555 127 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.686 127 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.686 127 G C -2.450 172.424 174.900 -0.043 0.000 1.275 127 G CA -0.222 44.820 45.100 -0.096 0.000 0.871 127 G HN -0.143 nan 8.290 nan 0.000 0.603 128 P HA -0.036 nan 4.420 nan 0.000 0.225 128 P C 0.846 178.142 177.300 -0.007 0.000 1.148 128 P CA 1.389 64.489 63.100 -0.001 0.000 0.779 128 P CB -0.016 31.686 31.700 0.004 0.000 0.780 129 N N -1.328 117.359 118.700 -0.022 0.000 2.184 129 N HA 0.162 4.901 4.740 -0.001 0.000 0.206 129 N C 1.398 176.891 175.510 -0.028 0.000 1.151 129 N CA 0.197 53.237 53.050 -0.016 0.000 0.878 129 N CB 0.195 38.676 38.487 -0.010 0.000 1.014 129 N HN 0.082 nan 8.380 nan 0.000 0.512 130 G N -0.808 107.959 108.800 -0.056 0.000 3.324 130 G HA2 0.437 4.397 3.960 -0.001 0.000 0.251 130 G HA3 0.437 4.397 3.960 -0.001 0.000 0.251 130 G C 0.768 175.639 174.900 -0.049 0.000 1.072 130 G CA 0.018 45.074 45.100 -0.074 0.000 0.787 130 G HN 0.288 nan 8.290 nan 0.000 0.537 131 G N -0.959 107.825 108.800 -0.026 0.000 2.151 131 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.140 131 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.140 131 G C 0.450 175.351 174.900 0.002 0.000 1.020 131 G CA -0.127 44.970 45.100 -0.005 0.000 0.688 131 G HN 0.929 nan 8.290 nan 0.000 0.500 132 C N 1.526 120.831 119.300 0.009 0.000 2.596 132 C HA 0.445 4.905 4.460 -0.001 0.000 0.414 132 C C 2.091 177.100 174.990 0.032 0.000 1.396 132 C CA 0.936 59.985 59.018 0.051 0.000 1.698 132 C CB 0.016 27.809 27.740 0.090 0.000 2.572 132 C HN 1.390 nan 8.230 nan 0.000 0.604 133 V N 2.613 122.518 119.914 -0.015 0.000 3.380 133 V HA 0.323 4.443 4.120 -0.001 0.000 0.307 133 V C 0.676 176.734 176.094 -0.061 0.000 1.434 133 V CA -0.030 62.243 62.300 -0.045 0.000 1.075 133 V CB -1.548 30.232 31.823 -0.072 0.000 0.954 133 V HN 0.937 nan 8.190 nan 0.000 0.444 134 H N 1.132 120.213 119.070 0.019 0.000 3.034 134 H HA 0.498 5.054 4.556 -0.001 0.000 0.324 134 H C 1.650 176.986 175.328 0.013 0.000 1.015 134 H CA 0.809 56.868 56.048 0.018 0.000 1.429 134 H CB 1.677 31.451 29.762 0.020 0.000 1.429 134 H HN 0.372 nan 8.280 nan 0.000 0.585 135 A N 3.686 126.578 122.820 0.119 0.000 1.892 135 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 135 A C 1.007 178.637 177.584 0.076 0.000 1.188 135 A CA 1.234 53.314 52.037 0.072 0.000 0.631 135 A CB -0.096 18.936 19.000 0.053 0.000 0.822 135 A HN 0.433 nan 8.150 nan 0.000 0.447 136 V N 1.122 121.090 119.914 0.089 0.000 2.284 136 V HA 0.224 4.344 4.120 -0.001 0.000 0.260 136 V C 0.386 176.517 176.094 0.061 0.000 1.084 136 V CA -0.474 61.861 62.300 0.058 0.000 0.894 136 V CB 0.526 32.370 31.823 0.035 0.000 1.119 136 V HN 0.312 nan 8.190 nan 0.000 0.484 137 V N 5.920 125.872 119.914 0.064 0.000 2.843 137 V HA -0.080 4.039 4.120 -0.001 0.000 0.305 137 V C 0.794 176.896 176.094 0.014 0.000 1.120 137 V CA 0.361 62.698 62.300 0.062 0.000 1.254 137 V CB 0.539 32.391 31.823 0.048 0.000 0.901 137 V HN 0.994 nan 8.190 nan 0.000 0.503 138 C N 6.482 125.789 119.300 0.011 0.000 2.657 138 C HA 0.201 4.661 4.460 -0.001 0.000 0.404 138 C C 1.746 176.721 174.990 -0.025 0.000 1.291 138 C CA -0.395 58.602 59.018 -0.037 0.000 2.218 138 C CB 0.154 27.891 27.740 -0.005 0.000 2.687 138 C HN 0.923 nan 8.230 nan 0.000 0.634 139 L N 1.175 122.365 121.223 -0.056 0.000 2.416 139 L HA 0.130 4.469 4.340 -0.001 0.000 0.216 139 L C 1.117 177.960 176.870 -0.045 0.000 1.098 139 L CA 0.847 55.648 54.840 -0.063 0.000 0.840 139 L CB -0.375 41.596 42.059 -0.146 0.000 0.981 139 L HN 0.803 nan 8.230 nan 0.000 0.462 140 R N -1.406 119.083 120.500 -0.018 0.000 2.766 140 R HA 0.328 4.668 4.340 -0.001 0.000 0.270 140 R C -0.885 175.420 176.300 0.009 0.000 1.035 140 R CA -0.836 55.264 56.100 -0.000 0.000 0.911 140 R CB 0.909 31.217 30.300 0.013 0.000 1.243 140 R HN -0.198 nan 8.270 nan 0.000 0.460 141 Q N 0.787 120.563 119.800 -0.040 0.000 2.332 141 Q HA 0.266 4.605 4.340 -0.001 0.000 0.263 141 Q C -0.063 175.880 176.000 -0.095 0.000 0.979 141 Q CA 0.003 55.745 55.803 -0.103 0.000 0.885 141 Q CB 0.948 29.592 28.738 -0.157 0.000 1.218 141 Q HN 0.769 nan 8.270 nan 0.000 0.405 142 G N 4.313 113.051 108.800 -0.103 0.000 2.414 142 G HA2 0.083 4.043 3.960 -0.001 0.000 0.236 142 G HA3 0.083 4.043 3.960 -0.001 0.000 0.236 142 G C -1.885 172.845 174.900 -0.285 0.000 1.293 142 G CA -1.042 43.891 45.100 -0.278 0.000 0.869 142 G HN 0.655 nan 8.290 nan 0.000 0.556 143 P HA -0.078 nan 4.420 nan 0.000 0.219 143 P C 1.504 178.674 177.300 -0.217 0.000 1.146 143 P CA 0.929 63.845 63.100 -0.306 0.000 0.808 143 P CB 0.163 31.647 31.700 -0.360 0.000 0.779 144 L N -3.656 117.371 121.223 -0.326 0.000 2.607 144 L HA 0.159 4.499 4.340 -0.001 0.000 0.228 144 L C 0.956 177.828 176.870 0.003 0.000 1.123 144 L CA -0.646 54.045 54.840 -0.248 0.000 0.890 144 L CB -0.632 41.071 42.059 -0.594 0.000 1.103 144 L HN -0.031 nan 8.230 nan 0.000 0.468 145 Y N 1.772 122.037 120.300 -0.059 0.000 2.480 145 Y HA 0.433 4.982 4.550 -0.001 0.000 0.338 145 Y C 0.688 176.629 175.900 0.068 0.000 1.220 145 Y CA 0.801 58.951 58.100 0.083 0.000 1.430 145 Y CB 0.594 39.082 38.460 0.047 0.000 1.311 145 Y HN 0.061 nan 8.280 nan 0.000 0.575 146 G N 4.252 112.523 108.800 -0.883 0.000 2.369 146 G HA2 0.033 3.992 3.960 -0.001 0.000 0.295 146 G HA3 0.033 3.992 3.960 -0.001 0.000 0.295 146 G C -2.191 172.486 174.900 -0.372 0.000 1.298 146 G CA -0.530 44.190 45.100 -0.633 0.000 0.940 146 G HN 0.457 nan 8.290 nan 0.000 0.536 147 P HA 0.302 nan 4.420 nan 0.000 0.222 147 P C 1.294 178.544 177.300 -0.083 0.000 1.147 147 P CA 2.243 65.267 63.100 -0.126 0.000 0.790 147 P CB -0.231 31.421 31.700 -0.081 0.000 0.780 148 G N -0.526 108.236 108.800 -0.064 0.000 2.760 148 G HA2 0.105 4.065 3.960 -0.001 0.000 0.246 148 G HA3 0.105 4.065 3.960 -0.001 0.000 0.246 148 G C -0.342 174.547 174.900 -0.020 0.000 1.359 148 G CA -0.488 44.597 45.100 -0.025 0.000 0.861 148 G HN 0.510 nan 8.290 nan 0.000 0.541 149 A N -0.398 122.417 122.820 -0.009 0.000 3.258 149 A HA 0.705 5.024 4.320 -0.001 0.000 0.318 149 A C 0.316 177.894 177.584 -0.009 0.000 0.990 149 A CA 0.825 52.857 52.037 -0.008 0.000 0.885 149 A CB 0.308 19.307 19.000 -0.002 0.000 1.090 149 A HN 1.487 nan 8.150 nan 0.000 0.479 150 T N 1.223 115.767 114.554 -0.016 0.000 2.752 150 T HA 0.201 4.550 4.350 -0.001 0.000 0.295 150 T C 1.666 176.357 174.700 -0.016 0.000 0.923 150 T CA -0.076 62.013 62.100 -0.018 0.000 1.112 150 T CB 1.215 70.068 68.868 -0.025 0.000 0.884 150 T HN 0.241 nan 8.240 nan 0.000 0.525 151 V N 2.400 122.306 119.914 -0.013 0.000 2.307 151 V HA 0.071 4.191 4.120 -0.001 0.000 0.245 151 V C 1.235 177.321 176.094 -0.013 0.000 1.045 151 V CA 1.702 63.995 62.300 -0.011 0.000 1.024 151 V CB -0.471 31.347 31.823 -0.009 0.000 0.651 151 V HN 1.022 nan 8.190 nan 0.000 0.449 152 A N -1.252 121.558 122.820 -0.017 0.000 2.455 152 A HA 0.744 5.064 4.320 -0.001 0.000 0.300 152 A C -0.076 177.494 177.584 -0.023 0.000 1.040 152 A CA 0.120 52.146 52.037 -0.018 0.000 0.697 152 A CB 1.386 20.376 19.000 -0.016 0.000 1.265 152 A HN 0.329 nan 8.150 nan 0.000 0.407 153 G N 0.818 109.604 108.800 -0.023 0.000 2.568 153 G HA2 0.733 4.692 3.960 -0.001 0.000 0.293 153 G HA3 0.733 4.692 3.960 -0.001 0.000 0.293 153 G C -2.469 172.412 174.900 -0.032 0.000 1.347 153 G CA -1.568 43.516 45.100 -0.028 0.000 1.039 153 G HN 0.604 nan 8.290 nan 0.000 0.523 154 P HA 0.173 nan 4.420 nan 0.000 0.268 154 P C -0.817 176.463 177.300 -0.033 0.000 1.205 154 P CA 0.324 63.397 63.100 -0.046 0.000 0.771 154 P CB 0.916 32.587 31.700 -0.047 0.000 0.858 155 Q N 0.982 120.759 119.800 -0.038 0.000 2.736 155 Q HA 0.358 4.697 4.340 -0.001 0.000 0.273 155 Q C -1.813 174.184 176.000 -0.005 0.000 0.948 155 Q CA -0.976 54.819 55.803 -0.013 0.000 0.854 155 Q CB 1.285 30.019 28.738 -0.007 0.000 1.569 155 Q HN 0.600 nan 8.270 nan 0.000 0.405 156 Q N 0.700 120.524 119.800 0.039 0.000 2.423 156 Q HA 0.604 4.944 4.340 -0.001 0.000 0.278 156 Q C -0.544 175.511 176.000 0.093 0.000 1.097 156 Q CA -0.961 54.903 55.803 0.102 0.000 0.809 156 Q CB 2.678 31.551 28.738 0.225 0.000 1.391 156 Q HN 0.710 nan 8.270 nan 0.000 0.428 157 R N 1.311 121.878 120.500 0.112 0.000 2.064 157 R HA 0.155 4.494 4.340 -0.001 0.000 0.221 157 R C 1.183 177.509 176.300 0.044 0.000 1.136 157 R CA 1.097 57.240 56.100 0.071 0.000 0.980 157 R CB -0.243 30.102 30.300 0.073 0.000 0.876 157 R HN 0.751 nan 8.270 nan 0.000 0.437 158 G N -0.254 108.572 108.800 0.043 0.000 2.783 158 G HA2 0.085 4.044 3.960 -0.001 0.000 0.182 158 G HA3 0.085 4.044 3.960 -0.001 0.000 0.182 158 G C -0.026 174.800 174.900 -0.124 0.000 1.516 158 G CA -0.159 44.882 45.100 -0.097 0.000 1.079 158 G HN 0.300 nan 8.290 nan 0.000 0.573 159 S N -1.066 114.450 115.700 -0.307 0.000 2.809 159 S HA 0.243 4.712 4.470 -0.001 0.000 0.248 159 S C 0.761 175.196 174.600 -0.274 0.000 1.071 159 S CA -0.448 57.633 58.200 -0.198 0.000 1.059 159 S CB 0.028 63.137 63.200 -0.151 0.000 0.923 159 S HN 0.530 nan 8.310 nan 0.000 0.516 160 H N 1.043 119.966 119.070 -0.244 0.000 2.495 160 H HA 0.237 4.792 4.556 -0.001 0.000 0.287 160 H C -0.161 174.714 175.328 -0.754 0.000 1.033 160 H CA 0.665 56.355 56.048 -0.598 0.000 1.307 160 H CB 0.054 29.220 29.762 -0.994 0.000 1.401 160 H HN 0.462 nan 8.280 nan 0.000 0.555 161 F N -0.323 119.684 119.950 0.095 0.000 2.598 161 F HA 0.453 4.979 4.527 -0.002 0.000 0.327 161 F C 0.131 175.945 175.800 0.023 0.000 1.057 161 F CA -1.428 56.604 58.000 0.054 0.000 0.957 161 F CB 1.702 40.731 39.000 0.049 0.000 1.278 161 F HN -0.278 nan 8.300 nan 0.000 0.484 162 V N -0.785 119.267 119.914 0.231 0.000 3.007 162 V HA 0.810 4.930 4.120 -0.001 0.000 0.311 162 V C -0.275 175.882 176.094 0.104 0.000 1.120 162 V CA -1.244 61.129 62.300 0.121 0.000 0.980 162 V CB 0.941 32.807 31.823 0.072 0.000 1.033 162 V HN 0.856 nan 8.190 nan 0.000 0.429 163 V N 0.000 119.950 119.914 0.060 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 163 V CA 0.000 62.320 62.300 0.033 0.000 1.235 163 V CB 0.000 31.832 31.823 0.015 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556