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 3cm1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSSGTSITCE VGLQLIVPDR APVPLVARLD YSVDDPYAIR AAFHVGDDEP DATA SEQUENCE VEWIFARELL TVGIIRETGE GDVRIWPSQD GKERXVNIAL SSPFGQARFH DATA SEQUENCE AQVAPLSEFL HRTYELVPAG QESDYIDIDA EIAEHL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.186 0.000 1.055 2 S CA 0.000 58.298 58.200 0.164 0.000 1.107 2 S CB 0.000 63.259 63.200 0.099 0.000 0.593 3 S N 0.910 116.666 115.700 0.093 0.000 2.573 3 S HA 0.588 5.062 4.470 0.007 0.000 0.277 3 S C 1.545 176.198 174.600 0.089 0.000 1.346 3 S CA 0.199 58.440 58.200 0.069 0.000 1.034 3 S CB -0.343 62.875 63.200 0.029 0.000 0.879 3 S HN 1.259 nan 8.310 nan 0.000 0.528 4 S N 1.077 116.822 115.700 0.075 0.000 2.440 4 S HA 0.117 4.591 4.470 0.007 0.000 0.238 4 S C 1.880 176.493 174.600 0.021 0.000 1.010 4 S CA 1.829 60.073 58.200 0.073 0.000 0.972 4 S CB -0.467 62.759 63.200 0.045 0.000 0.774 4 S HN 1.237 nan 8.310 nan 0.000 0.501 5 G N 0.412 109.214 108.800 0.003 0.000 2.939 5 G HA2 0.312 4.276 3.960 0.007 0.000 0.210 5 G HA3 0.312 4.276 3.960 0.007 0.000 0.210 5 G C 0.592 175.468 174.900 -0.039 0.000 1.160 5 G CA 0.481 45.569 45.100 -0.020 0.000 0.770 5 G HN 0.422 nan 8.290 nan 0.000 0.543 6 T N 0.729 115.258 114.554 -0.042 0.000 2.940 6 T HA 0.413 4.768 4.350 0.007 0.000 0.309 6 T C 0.023 174.674 174.700 -0.082 0.000 1.056 6 T CA 0.417 62.486 62.100 -0.052 0.000 1.137 6 T CB 1.432 70.272 68.868 -0.047 0.000 0.976 6 T HN 0.149 nan 8.240 nan 0.000 0.547 7 S N 1.292 116.962 115.700 -0.050 0.000 2.537 7 S HA 0.687 5.161 4.470 0.007 0.000 0.271 7 S C -1.347 173.263 174.600 0.017 0.000 1.148 7 S CA -1.020 57.157 58.200 -0.037 0.000 0.868 7 S CB 0.657 63.828 63.200 -0.048 0.000 1.115 7 S HN 0.737 nan 8.310 nan 0.000 0.461 8 I N 0.297 120.915 120.570 0.080 0.000 2.828 8 I HA 0.831 5.005 4.170 0.007 0.000 0.302 8 I C -0.746 175.512 176.117 0.234 0.000 1.101 8 I CA -0.653 60.724 61.300 0.128 0.000 1.031 8 I CB 2.364 40.422 38.000 0.098 0.000 1.231 8 I HN 0.468 nan 8.210 nan 0.000 0.427 9 T N 2.745 117.413 114.554 0.190 0.000 2.916 9 T HA 0.668 5.022 4.350 0.007 0.000 0.305 9 T C -0.842 173.873 174.700 0.027 0.000 1.119 9 T CA -0.479 61.675 62.100 0.089 0.000 1.008 9 T CB 1.734 70.598 68.868 -0.005 0.000 1.129 9 T HN 1.036 nan 8.240 nan 0.000 0.480 10 C N 1.024 120.212 119.300 -0.186 0.000 3.323 10 C HA 0.849 5.313 4.460 0.007 0.000 0.324 10 C C -1.389 173.446 174.990 -0.259 0.000 1.428 10 C CA -0.910 57.998 59.018 -0.184 0.000 1.368 10 C CB 1.198 28.855 27.740 -0.138 0.000 1.731 10 C HN 0.904 nan 8.230 nan 0.000 0.455 11 E N 0.353 120.443 120.200 -0.183 0.000 2.199 11 E HA 0.715 5.069 4.350 0.007 0.000 0.269 11 E C -1.394 175.103 176.600 -0.171 0.000 0.899 11 E CA -0.588 55.705 56.400 -0.179 0.000 0.772 11 E CB 2.402 32.034 29.700 -0.113 0.000 1.155 11 E HN 0.551 nan 8.360 nan 0.000 0.408 12 V N 1.580 121.376 119.914 -0.198 0.000 2.709 12 V HA 0.443 4.567 4.120 0.007 0.000 0.308 12 V C 0.118 176.121 176.094 -0.152 0.000 1.062 12 V CA -0.735 61.465 62.300 -0.167 0.000 0.901 12 V CB 2.152 33.859 31.823 -0.193 0.000 1.003 12 V HN 0.810 nan 8.190 nan 0.000 0.425 13 G N 4.527 113.261 108.800 -0.110 0.000 2.378 13 G HA2 0.556 4.520 3.960 0.007 0.000 0.255 13 G HA3 0.556 4.520 3.960 0.007 0.000 0.255 13 G C -0.844 174.004 174.900 -0.087 0.000 1.270 13 G CA 0.034 45.078 45.100 -0.093 0.000 0.876 13 G HN 0.549 nan 8.290 nan 0.000 0.521 14 L N 0.912 122.088 121.223 -0.078 0.000 2.341 14 L HA 0.552 4.896 4.340 0.007 0.000 0.254 14 L C -0.320 176.559 176.870 0.015 0.000 1.040 14 L CA -0.956 53.862 54.840 -0.037 0.000 0.837 14 L CB 2.526 44.544 42.059 -0.067 0.000 1.425 14 L HN 0.452 nan 8.230 nan 0.000 0.414 15 Q N 1.525 121.382 119.800 0.095 0.000 2.347 15 Q HA 0.448 4.792 4.340 0.007 0.000 0.271 15 Q C -1.501 174.623 176.000 0.206 0.000 1.064 15 Q CA -0.914 54.966 55.803 0.128 0.000 0.800 15 Q CB 3.306 32.134 28.738 0.150 0.000 1.304 15 Q HN 0.271 nan 8.270 nan 0.000 0.438 16 L N 3.626 124.955 121.223 0.175 0.000 2.261 16 L HA 0.418 4.762 4.340 0.007 0.000 0.289 16 L C -1.137 175.776 176.870 0.071 0.000 1.059 16 L CA 0.085 55.033 54.840 0.181 0.000 0.816 16 L CB 0.399 42.557 42.059 0.164 0.000 1.191 16 L HN 0.576 nan 8.230 nan 0.000 0.431 17 I N 6.304 126.894 120.570 0.033 0.000 2.312 17 I HA 0.426 4.600 4.170 0.007 0.000 0.291 17 I C 0.113 176.221 176.117 -0.016 0.000 1.031 17 I CA -0.321 60.974 61.300 -0.007 0.000 1.293 17 I CB 1.351 39.325 38.000 -0.044 0.000 1.403 17 I HN 0.562 nan 8.210 nan 0.000 0.484 18 V N 8.005 127.914 119.914 -0.009 0.000 2.378 18 V HA 0.402 4.526 4.120 0.007 0.000 0.288 18 V C -1.728 174.363 176.094 -0.004 0.000 1.016 18 V CA -1.891 60.404 62.300 -0.007 0.000 0.840 18 V CB 1.210 33.033 31.823 -0.000 0.000 0.994 18 V HN 0.427 nan 8.190 nan 0.000 0.431 19 P HA -0.267 nan 4.420 nan 0.000 0.216 19 P C 0.928 178.226 177.300 -0.002 0.000 1.062 19 P CA 2.741 65.840 63.100 -0.002 0.000 0.995 19 P CB 0.108 31.809 31.700 0.001 0.000 0.762 20 D N -1.965 118.435 120.400 0.000 0.000 2.561 20 D HA 0.486 5.130 4.640 0.007 0.000 0.232 20 D C 0.698 176.999 176.300 0.001 0.000 1.198 20 D CA 0.425 54.425 54.000 0.000 0.000 0.826 20 D CB -0.513 40.288 40.800 0.002 0.000 0.992 20 D HN 0.453 nan 8.370 nan 0.000 0.490 21 R N -0.807 119.693 120.500 0.000 0.000 2.774 21 R HA 0.933 5.277 4.340 0.007 0.000 0.272 21 R C -0.037 176.263 176.300 -0.000 0.000 1.000 21 R CA -0.097 56.004 56.100 0.002 0.000 0.906 21 R CB 0.636 30.939 30.300 0.004 0.000 1.227 21 R HN 0.991 nan 8.270 nan 0.000 0.468 22 A N 2.177 124.998 122.820 0.001 0.000 2.366 22 A HA 0.643 4.967 4.320 0.007 0.000 0.249 22 A C -1.942 175.645 177.584 0.004 0.000 1.084 22 A CA -1.043 50.995 52.037 0.001 0.000 0.794 22 A CB -0.342 18.660 19.000 0.003 0.000 1.034 22 A HN 0.673 nan 8.150 nan 0.000 0.491 23 P HA 0.292 nan 4.420 nan 0.000 0.267 23 P C -0.984 176.328 177.300 0.020 0.000 1.200 23 P CA -0.036 63.072 63.100 0.014 0.000 0.772 23 P CB 0.510 32.220 31.700 0.016 0.000 0.855 24 V N 5.014 124.946 119.914 0.030 0.000 2.378 24 V HA 0.334 4.458 4.120 0.007 0.000 0.288 24 V C -2.037 174.072 176.094 0.025 0.000 1.016 24 V CA -1.878 60.437 62.300 0.025 0.000 0.840 24 V CB 1.461 33.301 31.823 0.029 0.000 0.994 24 V HN 0.577 nan 8.190 nan 0.000 0.431 25 P HA 0.521 nan 4.420 nan 0.000 0.275 25 P C -1.237 176.037 177.300 -0.043 0.000 1.228 25 P CA -0.272 62.822 63.100 -0.009 0.000 0.786 25 P CB 1.552 33.243 31.700 -0.015 0.000 0.927 26 L N 0.661 121.839 121.223 -0.075 0.000 2.582 26 L HA 0.693 5.037 4.340 0.007 0.000 0.257 26 L C -1.106 175.641 176.870 -0.206 0.000 0.974 26 L CA -1.255 53.488 54.840 -0.161 0.000 0.851 26 L CB 1.401 43.379 42.059 -0.135 0.000 1.424 26 L HN 0.155 nan 8.230 nan 0.000 0.412 27 V N 1.175 120.890 119.914 -0.332 0.000 2.483 27 V HA 0.949 5.073 4.120 0.007 0.000 0.295 27 V C 0.007 175.924 176.094 -0.295 0.000 1.035 27 V CA 0.249 62.389 62.300 -0.267 0.000 0.896 27 V CB 1.415 33.131 31.823 -0.179 0.000 0.986 27 V HN 1.303 nan 8.190 nan 0.000 0.447 28 A N 6.674 129.312 122.820 -0.303 0.000 2.330 28 A HA 0.752 5.076 4.320 0.007 0.000 0.327 28 A C -0.243 177.106 177.584 -0.392 0.000 1.155 28 A CA -0.850 50.903 52.037 -0.474 0.000 0.803 28 A CB 0.952 19.471 19.000 -0.802 0.000 1.208 28 A HN 0.897 nan 8.150 nan 0.000 0.477 29 R N 3.050 123.326 120.500 -0.372 0.000 2.207 29 R HA 0.531 4.875 4.340 0.007 0.000 0.334 29 R C -1.312 174.745 176.300 -0.404 0.000 1.013 29 R CA -0.322 55.589 56.100 -0.316 0.000 0.858 29 R CB 0.282 30.455 30.300 -0.212 0.000 1.094 29 R HN 0.741 nan 8.270 nan 0.000 0.457 30 L N 4.455 125.387 121.223 -0.485 0.000 2.307 30 L HA 0.437 4.781 4.340 0.007 0.000 0.282 30 L C -0.502 176.105 176.870 -0.439 0.000 1.051 30 L CA -0.660 53.839 54.840 -0.568 0.000 0.804 30 L CB 1.560 43.036 42.059 -0.972 0.000 1.197 30 L HN 0.755 nan 8.230 nan 0.000 0.431 31 D N 0.805 121.118 120.400 -0.145 0.000 2.661 31 D HA 0.432 5.076 4.640 0.007 0.000 0.228 31 D C -1.388 175.077 176.300 0.276 0.000 1.210 31 D CA -0.576 53.496 54.000 0.120 0.000 0.826 31 D CB 1.620 42.431 40.800 0.019 0.000 1.542 31 D HN 0.325 nan 8.370 nan 0.000 0.447 32 Y N 0.470 120.873 120.300 0.171 0.000 2.406 32 Y HA 0.605 5.159 4.550 0.007 0.000 0.340 32 Y C -1.407 174.458 175.900 -0.057 0.000 0.975 32 Y CA -0.741 57.371 58.100 0.020 0.000 1.056 32 Y CB 2.294 40.700 38.460 -0.089 0.000 1.210 32 Y HN 0.596 nan 8.280 nan 0.000 0.448 33 S N 5.055 120.333 115.700 -0.705 0.000 2.532 33 S HA 0.357 4.831 4.470 0.007 0.000 0.299 33 S C 0.644 174.776 174.600 -0.780 0.000 1.105 33 S CA -0.202 57.677 58.200 -0.534 0.000 1.018 33 S CB 1.035 64.056 63.200 -0.297 0.000 1.021 33 S HN 1.156 nan 8.310 nan 0.000 0.483 34 V N 1.672 121.255 119.914 -0.552 0.000 2.688 34 V HA -0.047 4.077 4.120 0.007 0.000 0.256 34 V C 1.419 177.284 176.094 -0.381 0.000 1.084 34 V CA 1.966 63.912 62.300 -0.591 0.000 1.103 34 V CB -0.817 30.612 31.823 -0.656 0.000 0.688 34 V HN 0.786 nan 8.190 nan 0.000 0.480 35 D N 0.385 120.645 120.400 -0.234 0.000 2.310 35 D HA -0.013 4.631 4.640 0.007 0.000 0.212 35 D C 0.863 177.096 176.300 -0.112 0.000 0.965 35 D CA 1.569 55.507 54.000 -0.104 0.000 0.879 35 D CB -0.140 40.615 40.800 -0.076 0.000 0.921 35 D HN 0.656 nan 8.370 nan 0.000 0.510 36 D N -0.749 119.519 120.400 -0.220 0.000 2.613 36 D HA 0.093 4.737 4.640 0.007 0.000 0.312 36 D C -1.882 174.276 176.300 -0.237 0.000 1.202 36 D CA -1.679 52.231 54.000 -0.151 0.000 0.825 36 D CB 1.070 41.799 40.800 -0.119 0.000 1.113 36 D HN -0.051 nan 8.370 nan 0.000 0.502 37 P HA -0.108 nan 4.420 nan 0.000 0.226 37 P C 0.736 177.993 177.300 -0.072 0.000 1.153 37 P CA 0.618 63.571 63.100 -0.245 0.000 0.777 37 P CB 0.104 31.647 31.700 -0.262 0.000 0.794 38 Y N -0.214 120.153 120.300 0.111 0.000 2.457 38 Y HA 0.409 4.964 4.550 0.007 0.000 0.263 38 Y C 1.581 177.579 175.900 0.162 0.000 1.164 38 Y CA -0.291 57.899 58.100 0.150 0.000 1.274 38 Y CB -0.130 38.400 38.460 0.116 0.000 1.097 38 Y HN -0.066 nan 8.280 nan 0.000 0.523 39 A N 0.419 123.389 122.820 0.249 0.000 2.311 39 A HA 0.740 5.064 4.320 0.007 0.000 0.334 39 A C -0.786 176.912 177.584 0.190 0.000 1.139 39 A CA -0.516 51.626 52.037 0.175 0.000 0.830 39 A CB 0.949 19.996 19.000 0.077 0.000 1.234 39 A HN 0.088 nan 8.150 nan 0.000 0.483 40 I N 1.304 121.922 120.570 0.079 0.000 2.499 40 I HA 0.330 4.504 4.170 0.007 0.000 0.288 40 I C -0.129 175.841 176.117 -0.245 0.000 1.048 40 I CA -0.260 61.057 61.300 0.028 0.000 1.062 40 I CB 1.861 39.896 38.000 0.057 0.000 1.238 40 I HN 0.785 nan 8.210 nan 0.000 0.426 41 R N 3.738 124.149 120.500 -0.147 0.000 2.404 41 R HA 0.756 5.100 4.340 0.007 0.000 0.291 41 R C -0.362 175.789 176.300 -0.250 0.000 1.025 41 R CA -0.465 55.525 56.100 -0.184 0.000 0.991 41 R CB 1.791 32.034 30.300 -0.095 0.000 1.053 41 R HN 0.734 nan 8.270 nan 0.000 0.479 42 A N 1.444 124.118 122.820 -0.243 0.000 2.385 42 A HA 0.626 4.950 4.320 0.007 0.000 0.290 42 A C -1.047 176.305 177.584 -0.387 0.000 1.094 42 A CA -0.633 51.168 52.037 -0.393 0.000 0.729 42 A CB 1.651 20.406 19.000 -0.407 0.000 1.194 42 A HN 0.724 nan 8.150 nan 0.000 0.442 43 A N 2.675 125.231 122.820 -0.440 0.000 2.273 43 A HA 0.729 5.053 4.320 0.007 0.000 0.320 43 A C -0.835 176.527 177.584 -0.369 0.000 1.358 43 A CA -0.276 51.605 52.037 -0.260 0.000 0.910 43 A CB -0.328 18.582 19.000 -0.150 0.000 1.159 43 A HN 0.626 nan 8.150 nan 0.000 0.526 44 F N 1.668 121.494 119.950 -0.206 0.000 2.399 44 F HA 0.609 5.140 4.527 0.006 0.000 0.334 44 F C 0.807 176.591 175.800 -0.026 0.000 1.097 44 F CA 0.257 58.101 58.000 -0.260 0.000 1.076 44 F CB 1.452 40.122 39.000 -0.549 0.000 1.162 44 F HN 0.796 nan 8.300 nan 0.000 0.495 45 H N -1.614 117.460 119.070 0.006 0.000 3.085 45 H HA 0.667 5.227 4.556 0.006 0.000 0.356 45 H C -2.131 173.201 175.328 0.006 0.000 1.178 45 H CA -1.296 54.758 56.048 0.012 0.000 1.214 45 H CB 0.789 30.543 29.762 -0.013 0.000 1.881 45 H HN 0.322 nan 8.280 nan 0.000 0.538 46 V N 3.929 123.836 119.914 -0.012 0.000 2.333 46 V HA 0.519 4.643 4.120 0.007 0.000 0.274 46 V C 1.351 177.436 176.094 -0.016 0.000 1.028 46 V CA 0.661 62.928 62.300 -0.055 0.000 0.851 46 V CB 0.047 31.878 31.823 0.013 0.000 1.000 46 V HN 1.337 nan 8.190 nan 0.000 0.456 47 G N 5.619 114.378 108.800 -0.070 0.000 2.565 47 G HA2 -0.280 3.684 3.960 0.007 0.000 0.295 47 G HA3 -0.280 3.684 3.960 0.007 0.000 0.295 47 G C 0.159 175.114 174.900 0.092 0.000 1.165 47 G CA 0.436 45.536 45.100 0.000 0.000 0.977 47 G HN 0.673 nan 8.290 nan 0.000 0.546 48 D N 2.768 123.215 120.400 0.079 0.000 2.676 48 D HA 0.421 5.065 4.640 0.007 0.000 0.239 48 D C -0.193 176.162 176.300 0.092 0.000 1.213 48 D CA 0.285 54.334 54.000 0.082 0.000 0.835 48 D CB 0.018 40.844 40.800 0.042 0.000 1.009 48 D HN 0.296 nan 8.370 nan 0.000 0.479 49 D N 0.551 121.052 120.400 0.168 0.000 2.185 49 D HA 0.346 4.990 4.640 0.007 0.000 0.247 49 D C 0.668 177.005 176.300 0.063 0.000 1.027 49 D CA -0.298 53.777 54.000 0.126 0.000 0.861 49 D CB 0.834 41.720 40.800 0.144 0.000 1.202 49 D HN 0.200 nan 8.370 nan 0.000 0.453 50 E N 1.704 121.910 120.200 0.010 0.000 2.392 50 E HA 0.365 4.719 4.350 0.007 0.000 0.264 50 E C -2.329 174.269 176.600 -0.005 0.000 1.024 50 E CA -1.186 55.189 56.400 -0.042 0.000 0.903 50 E CB -0.607 29.082 29.700 -0.019 0.000 0.963 50 E HN 0.207 nan 8.360 nan 0.000 0.432 51 P HA 0.416 nan 4.420 nan 0.000 0.276 51 P C -0.736 176.610 177.300 0.076 0.000 1.252 51 P CA -0.625 62.492 63.100 0.029 0.000 0.802 51 P CB 1.324 32.995 31.700 -0.048 0.000 1.035 52 V N 0.352 120.350 119.914 0.140 0.000 2.513 52 V HA 0.349 4.473 4.120 0.007 0.000 0.299 52 V C -0.521 175.721 176.094 0.246 0.000 1.035 52 V CA -0.660 61.761 62.300 0.202 0.000 0.889 52 V CB 1.161 33.145 31.823 0.267 0.000 0.988 52 V HN 0.513 nan 8.190 nan 0.000 0.440 53 E N 5.579 125.939 120.200 0.267 0.000 2.151 53 E HA 0.351 4.705 4.350 0.007 0.000 0.275 53 E C -1.751 175.147 176.600 0.498 0.000 0.936 53 E CA -0.679 55.883 56.400 0.268 0.000 0.777 53 E CB 1.043 30.821 29.700 0.129 0.000 1.108 53 E HN 0.714 nan 8.360 nan 0.000 0.401 54 W N 4.275 125.684 121.300 0.182 0.000 2.570 54 W HA 0.533 5.200 4.660 0.011 0.000 0.337 54 W C -0.240 176.285 176.519 0.010 0.000 1.067 54 W CA -0.794 56.676 57.345 0.208 0.000 1.229 54 W CB 0.843 30.580 29.460 0.462 0.000 1.355 54 W HN 0.392 nan 8.180 nan 0.000 0.555 55 I N 4.861 125.557 120.570 0.210 0.000 2.499 55 I HA 0.537 4.711 4.170 0.007 0.000 0.288 55 I C -1.468 174.687 176.117 0.063 0.000 1.048 55 I CA -0.814 60.474 61.300 -0.020 0.000 1.062 55 I CB 0.727 38.742 38.000 0.025 0.000 1.238 55 I HN 0.304 nan 8.210 nan 0.000 0.426 56 F N 5.669 125.743 119.950 0.206 0.000 2.664 56 F HA 0.854 5.384 4.527 0.005 0.000 0.317 56 F C -0.333 175.572 175.800 0.175 0.000 1.108 56 F CA -1.337 56.770 58.000 0.178 0.000 0.957 56 F CB 0.477 39.601 39.000 0.207 0.000 1.365 56 F HN 0.427 nan 8.300 nan 0.000 0.475 57 A N 1.484 124.582 122.820 0.463 0.000 2.524 57 A HA 0.279 4.603 4.320 0.007 0.000 0.250 57 A C 1.591 179.424 177.584 0.415 0.000 1.078 57 A CA 0.146 52.394 52.037 0.352 0.000 0.761 57 A CB -0.019 19.130 19.000 0.248 0.000 1.012 57 A HN 1.015 nan 8.150 nan 0.000 0.500 58 R N 1.713 122.416 120.500 0.337 0.000 2.103 58 R HA -0.249 4.095 4.340 0.007 0.000 0.242 58 R C 1.804 178.261 176.300 0.261 0.000 1.142 58 R CA 2.402 58.664 56.100 0.270 0.000 0.960 58 R CB -0.275 30.109 30.300 0.139 0.000 0.858 58 R HN 0.936 nan 8.270 nan 0.000 0.439 59 E N 0.431 120.790 120.200 0.265 0.000 2.209 59 E HA -0.223 4.131 4.350 0.007 0.000 0.196 59 E C 1.893 178.607 176.600 0.190 0.000 0.993 59 E CA 1.336 57.878 56.400 0.236 0.000 0.819 59 E CB -0.552 29.277 29.700 0.215 0.000 0.745 59 E HN 0.430 nan 8.360 nan 0.000 0.477 60 L N -0.338 121.000 121.223 0.191 0.000 2.093 60 L HA 0.007 4.351 4.340 0.007 0.000 0.208 60 L C 2.178 179.111 176.870 0.105 0.000 1.085 60 L CA 1.288 56.205 54.840 0.129 0.000 0.755 60 L CB -0.342 41.781 42.059 0.106 0.000 0.904 60 L HN 0.344 nan 8.230 nan 0.000 0.435 61 L N -1.466 119.850 121.223 0.154 0.000 2.109 61 L HA -0.101 4.243 4.340 0.007 0.000 0.207 61 L C 2.285 179.241 176.870 0.142 0.000 1.086 61 L CA 1.983 56.907 54.840 0.141 0.000 0.760 61 L CB -0.788 41.421 42.059 0.251 0.000 0.910 61 L HN 0.226 nan 8.230 nan 0.000 0.437 62 T N -1.188 113.471 114.554 0.176 0.000 2.746 62 T HA -0.152 4.202 4.350 0.007 0.000 0.267 62 T C 1.912 176.682 174.700 0.116 0.000 1.039 62 T CA 1.722 63.925 62.100 0.171 0.000 1.142 62 T CB -0.229 68.784 68.868 0.241 0.000 0.866 62 T HN 0.182 nan 8.240 nan 0.000 0.444 63 V N 1.142 121.122 119.914 0.110 0.000 2.379 63 V HA -0.012 4.112 4.120 0.007 0.000 0.245 63 V C 2.865 179.008 176.094 0.081 0.000 1.044 63 V CA 1.817 64.169 62.300 0.086 0.000 1.036 63 V CB -1.230 30.645 31.823 0.086 0.000 0.664 63 V HN 0.571 nan 8.190 nan 0.000 0.453 64 G N -0.213 108.637 108.800 0.083 0.000 2.470 64 G HA2 -0.198 3.766 3.960 0.007 0.000 0.220 64 G HA3 -0.198 3.766 3.960 0.007 0.000 0.220 64 G C 1.535 176.471 174.900 0.061 0.000 1.121 64 G CA 0.708 45.857 45.100 0.081 0.000 0.766 64 G HN 0.508 nan 8.290 nan 0.000 0.553 65 I N 0.502 121.104 120.570 0.053 0.000 2.493 65 I HA -0.081 4.093 4.170 0.007 0.000 0.254 65 I C 2.110 178.253 176.117 0.043 0.000 1.160 65 I CA 0.469 61.791 61.300 0.037 0.000 1.445 65 I CB 0.037 38.064 38.000 0.045 0.000 1.086 65 I HN 0.098 nan 8.210 nan 0.000 0.433 66 I N 0.393 120.996 120.570 0.055 0.000 2.731 66 I HA 0.060 4.234 4.170 0.007 0.000 0.260 66 I C 1.081 177.238 176.117 0.065 0.000 1.138 66 I CA 0.875 62.206 61.300 0.052 0.000 1.461 66 I CB -0.628 37.399 38.000 0.045 0.000 1.128 66 I HN 0.294 nan 8.210 nan 0.000 0.438 67 R N 0.687 121.236 120.500 0.082 0.000 2.692 67 R HA 0.290 4.634 4.340 0.007 0.000 0.269 67 R C -0.477 175.900 176.300 0.129 0.000 1.030 67 R CA -0.686 55.472 56.100 0.097 0.000 0.882 67 R CB 1.582 31.924 30.300 0.070 0.000 1.250 67 R HN -0.113 nan 8.270 nan 0.000 0.465 68 E N 1.740 122.031 120.200 0.151 0.000 2.480 68 E HA 0.049 4.403 4.350 0.007 0.000 0.258 68 E C -1.145 175.525 176.600 0.117 0.000 0.984 68 E CA 0.994 57.502 56.400 0.181 0.000 0.930 68 E CB 0.964 30.730 29.700 0.110 0.000 0.936 68 E HN 0.565 nan 8.360 nan 0.000 0.466 69 T N 1.632 116.267 114.554 0.135 0.000 2.731 69 T HA 0.768 5.122 4.350 0.007 0.000 0.300 69 T C -0.978 173.777 174.700 0.092 0.000 1.283 69 T CA 0.139 62.294 62.100 0.091 0.000 1.005 69 T CB 1.645 70.562 68.868 0.082 0.000 1.420 69 T HN 0.623 nan 8.240 nan 0.000 0.503 70 G N 0.448 109.285 108.800 0.062 0.000 2.466 70 G HA2 0.544 4.508 3.960 0.007 0.000 0.291 70 G HA3 0.544 4.508 3.960 0.007 0.000 0.291 70 G C -2.041 172.881 174.900 0.037 0.000 1.460 70 G CA -0.458 44.673 45.100 0.052 0.000 0.791 70 G HN 0.713 nan 8.290 nan 0.000 0.505 71 E N -0.145 120.073 120.200 0.030 0.000 2.334 71 E HA 0.483 4.837 4.350 0.007 0.000 0.280 71 E C 0.765 177.374 176.600 0.015 0.000 0.899 71 E CA 0.372 56.789 56.400 0.028 0.000 0.813 71 E CB 0.952 30.681 29.700 0.049 0.000 1.318 71 E HN 2.006 nan 8.360 nan 0.000 0.399 72 G N 5.056 113.859 108.800 0.004 0.000 2.602 72 G HA2 -0.386 3.578 3.960 0.007 0.000 0.310 72 G HA3 -0.386 3.578 3.960 0.007 0.000 0.310 72 G C 0.555 175.443 174.900 -0.020 0.000 1.183 72 G CA 0.692 45.786 45.100 -0.009 0.000 0.979 72 G HN 0.663 nan 8.290 nan 0.000 0.545 73 D N 0.507 120.884 120.400 -0.037 0.000 2.346 73 D HA 0.232 4.876 4.640 0.007 0.000 0.206 73 D C 1.333 177.600 176.300 -0.055 0.000 1.001 73 D CA 0.648 54.614 54.000 -0.056 0.000 0.871 73 D CB 0.288 41.036 40.800 -0.086 0.000 0.943 73 D HN 0.341 nan 8.370 nan 0.000 0.518 74 V N 1.585 121.472 119.914 -0.045 0.000 2.649 74 V HA 0.255 4.380 4.120 0.007 0.000 0.292 74 V C 0.618 176.736 176.094 0.041 0.000 1.055 74 V CA -0.200 62.092 62.300 -0.014 0.000 1.023 74 V CB 1.644 33.450 31.823 -0.027 0.000 0.992 74 V HN -0.036 nan 8.190 nan 0.000 0.480 75 R N 4.326 124.895 120.500 0.116 0.000 2.515 75 R HA 0.588 4.932 4.340 0.007 0.000 0.291 75 R C -1.635 174.876 176.300 0.352 0.000 1.046 75 R CA -0.444 55.776 56.100 0.201 0.000 0.914 75 R CB 1.823 32.233 30.300 0.184 0.000 1.191 75 R HN 0.704 nan 8.270 nan 0.000 0.435 76 I N 4.034 124.788 120.570 0.307 0.000 2.498 76 I HA 0.547 4.722 4.170 0.007 0.000 0.290 76 I C -0.885 175.465 176.117 0.388 0.000 1.032 76 I CA -0.946 60.493 61.300 0.232 0.000 1.073 76 I CB 1.724 39.750 38.000 0.043 0.000 1.251 76 I HN 0.619 nan 8.210 nan 0.000 0.426 77 W N 7.017 128.338 121.300 0.034 0.000 3.213 77 W HA 0.716 5.379 4.660 0.006 0.000 0.318 77 W C -3.282 173.264 176.519 0.046 0.000 1.248 77 W CA -1.840 55.526 57.345 0.035 0.000 1.187 77 W CB 0.648 30.125 29.460 0.030 0.000 1.403 77 W HN 0.058 nan 8.180 nan 0.000 0.556 78 P HA 0.469 nan 4.420 nan 0.000 0.278 78 P C -0.776 176.584 177.300 0.100 0.000 1.266 78 P CA -0.115 63.003 63.100 0.030 0.000 0.807 78 P CB 2.166 33.907 31.700 0.069 0.000 1.094 79 S N -0.453 115.278 115.700 0.053 0.000 2.588 79 S HA 0.369 4.843 4.470 0.007 0.000 0.269 79 S C -1.574 173.072 174.600 0.076 0.000 1.157 79 S CA -0.703 57.563 58.200 0.109 0.000 0.824 79 S CB 1.280 64.566 63.200 0.143 0.000 1.126 79 S HN 0.344 nan 8.310 nan 0.000 0.464 80 Q N 1.008 120.862 119.800 0.089 0.000 2.348 80 Q HA 0.465 4.809 4.340 0.007 0.000 0.271 80 Q C -1.523 174.525 176.000 0.081 0.000 1.067 80 Q CA -0.520 55.323 55.803 0.066 0.000 0.839 80 Q CB 1.808 30.578 28.738 0.054 0.000 1.354 80 Q HN 0.723 nan 8.270 nan 0.000 0.447 81 D N 0.842 121.280 120.400 0.064 0.000 2.749 81 D HA 0.369 5.013 4.640 0.007 0.000 0.338 81 D C 0.727 177.053 176.300 0.044 0.000 1.236 81 D CA 0.495 54.536 54.000 0.068 0.000 0.845 81 D CB 0.573 41.427 40.800 0.090 0.000 1.080 81 D HN 0.809 nan 8.370 nan 0.000 0.497 82 G N 1.138 109.961 108.800 0.038 0.000 2.720 82 G HA2 -0.422 3.542 3.960 0.007 0.000 0.293 82 G HA3 -0.422 3.542 3.960 0.007 0.000 0.293 82 G C 1.400 176.314 174.900 0.024 0.000 1.256 82 G CA 0.685 45.802 45.100 0.028 0.000 0.974 82 G HN 0.603 nan 8.290 nan 0.000 0.551 83 K N 0.734 121.145 120.400 0.019 0.000 2.314 83 K HA 0.430 4.754 4.320 0.007 0.000 0.198 83 K C 1.128 177.735 176.600 0.012 0.000 1.045 83 K CA 1.644 57.939 56.287 0.014 0.000 0.988 83 K CB -0.121 32.385 32.500 0.010 0.000 0.783 83 K HN 0.644 nan 8.250 nan 0.000 0.484 84 E N 1.517 121.724 120.200 0.013 0.000 2.290 84 E HA 0.120 4.474 4.350 0.007 0.000 0.277 84 E C -0.261 176.339 176.600 -0.000 0.000 1.035 84 E CA -0.226 56.176 56.400 0.004 0.000 0.873 84 E CB 0.811 30.514 29.700 0.005 0.000 1.029 84 E HN 0.197 nan 8.360 nan 0.000 0.419 88 N N 6.294 124.652 118.700 -0.570 0.000 2.342 88 N HA 0.684 5.428 4.740 0.007 0.000 0.293 88 N C -1.143 173.923 175.510 -0.739 0.000 1.026 88 N CA -0.306 52.253 53.050 -0.819 0.000 0.857 88 N CB 2.563 40.008 38.487 -1.738 0.000 1.256 88 N HN 0.625 nan 8.380 nan 0.000 0.484 89 I N 1.098 121.489 120.570 -0.298 0.000 2.509 89 I HA 0.605 4.779 4.170 0.007 0.000 0.293 89 I C -0.382 175.775 176.117 0.067 0.000 1.020 89 I CA -0.883 60.406 61.300 -0.018 0.000 1.088 89 I CB 1.988 40.113 38.000 0.208 0.000 1.267 89 I HN 0.422 nan 8.210 nan 0.000 0.430 90 A N 5.261 128.214 122.820 0.221 0.000 2.422 90 A HA 0.887 5.211 4.320 0.007 0.000 0.302 90 A C -0.657 177.042 177.584 0.192 0.000 1.041 90 A CA -0.530 51.627 52.037 0.199 0.000 0.708 90 A CB 1.573 20.787 19.000 0.357 0.000 1.257 90 A HN 0.721 nan 8.150 nan 0.000 0.414 91 L N 1.035 122.349 121.223 0.153 0.000 2.264 91 L HA 0.805 5.149 4.340 0.007 0.000 0.289 91 L C 0.468 177.333 176.870 -0.008 0.000 1.044 91 L CA -0.563 54.270 54.840 -0.011 0.000 0.807 91 L CB 0.322 42.333 42.059 -0.080 0.000 1.192 91 L HN 0.790 nan 8.230 nan 0.000 0.425 92 S N 1.425 117.105 115.700 -0.033 0.000 2.537 92 S HA 0.750 5.224 4.470 0.007 0.000 0.275 92 S C 0.292 174.879 174.600 -0.023 0.000 1.272 92 S CA 0.031 58.218 58.200 -0.023 0.000 1.050 92 S CB 1.133 64.314 63.200 -0.032 0.000 0.961 92 S HN 1.251 nan 8.310 nan 0.000 0.496 93 S N 2.087 117.783 115.700 -0.008 0.000 2.550 93 S HA 0.531 5.005 4.470 0.007 0.000 0.270 93 S C -2.321 172.242 174.600 -0.062 0.000 1.145 93 S CA -1.288 56.919 58.200 0.013 0.000 0.852 93 S CB 1.065 64.337 63.200 0.120 0.000 1.119 93 S HN 0.364 nan 8.310 nan 0.000 0.465 94 P HA 0.082 nan 4.420 nan 0.000 0.220 94 P C 0.474 177.540 177.300 -0.389 0.000 1.148 94 P CA 0.975 63.851 63.100 -0.374 0.000 0.803 94 P CB -0.079 31.247 31.700 -0.624 0.000 0.782 95 F N -0.354 119.589 119.950 -0.011 0.000 2.769 95 F HA 0.381 4.909 4.527 0.001 0.000 0.304 95 F C 1.351 177.146 175.800 -0.009 0.000 1.158 95 F CA 0.459 58.454 58.000 -0.007 0.000 1.398 95 F CB -0.761 38.238 39.000 -0.002 0.000 1.094 95 F HN -0.091 nan 8.300 nan 0.000 0.553 96 G N 0.107 108.957 108.800 0.084 0.000 3.225 96 G HA2 0.262 4.226 3.960 0.007 0.000 0.686 96 G HA3 0.262 4.226 3.960 0.007 0.000 0.686 96 G C -0.530 174.395 174.900 0.042 0.000 1.105 96 G CA -0.753 44.376 45.100 0.048 0.000 0.831 96 G HN 0.459 nan 8.290 nan 0.000 0.578 97 Q N -0.144 119.665 119.800 0.014 0.000 2.311 97 Q HA 0.838 5.182 4.340 0.007 0.000 0.272 97 Q C 0.684 176.681 176.000 -0.006 0.000 1.012 97 Q CA 1.211 57.020 55.803 0.010 0.000 0.891 97 Q CB 1.205 29.950 28.738 0.011 0.000 1.201 97 Q HN 2.534 nan 8.270 nan 0.000 0.391 98 A N 2.741 125.537 122.820 -0.040 0.000 2.320 98 A HA 0.877 5.201 4.320 0.007 0.000 0.334 98 A C -0.164 177.265 177.584 -0.259 0.000 1.147 98 A CA -0.704 51.253 52.037 -0.133 0.000 0.820 98 A CB 1.343 20.252 19.000 -0.152 0.000 1.218 98 A HN 0.794 nan 8.150 nan 0.000 0.482 99 R N 0.588 120.873 120.500 -0.358 0.000 2.533 99 R HA 0.477 4.821 4.340 0.007 0.000 0.288 99 R C -1.886 174.197 176.300 -0.362 0.000 1.039 99 R CA -0.314 55.625 56.100 -0.269 0.000 0.909 99 R CB 1.541 31.832 30.300 -0.015 0.000 1.195 99 R HN 0.621 nan 8.270 nan 0.000 0.438 100 F N 0.978 120.898 119.950 -0.050 0.000 2.432 100 F HA 0.373 4.904 4.527 0.006 0.000 0.329 100 F C 0.356 176.149 175.800 -0.012 0.000 1.076 100 F CA -0.761 57.203 58.000 -0.060 0.000 1.018 100 F CB 1.131 40.056 39.000 -0.126 0.000 1.201 100 F HN 0.426 nan 8.300 nan 0.000 0.489 101 H N 0.838 119.978 119.070 0.117 0.000 2.924 101 H HA 0.763 5.323 4.556 0.006 0.000 0.333 101 H C -1.548 173.784 175.328 0.006 0.000 0.979 101 H CA -0.548 55.500 56.048 0.000 0.000 1.326 101 H CB 1.149 30.911 29.762 0.000 0.000 1.600 101 H HN 0.829 nan 8.280 nan 0.000 0.520 102 A N 4.347 126.989 122.820 -0.296 0.000 2.556 102 A HA 0.478 4.802 4.320 0.007 0.000 0.294 102 A C -0.943 176.479 177.584 -0.270 0.000 1.091 102 A CA -1.048 50.856 52.037 -0.222 0.000 0.704 102 A CB 1.521 20.459 19.000 -0.105 0.000 1.300 102 A HN 0.795 nan 8.150 nan 0.000 0.406 103 Q N 0.846 120.538 119.800 -0.180 0.000 2.340 103 Q HA 0.443 4.787 4.340 0.007 0.000 0.249 103 Q C 0.027 175.974 176.000 -0.087 0.000 0.957 103 Q CA -0.616 55.108 55.803 -0.133 0.000 0.882 103 Q CB 1.058 29.743 28.738 -0.089 0.000 1.235 103 Q HN 0.320 nan 8.270 nan 0.000 0.439 104 V N 2.278 122.152 119.914 -0.066 0.000 2.379 104 V HA -0.273 3.851 4.120 0.007 0.000 0.245 104 V C 2.286 178.375 176.094 -0.008 0.000 1.044 104 V CA 2.268 64.549 62.300 -0.033 0.000 1.036 104 V CB -1.131 30.678 31.823 -0.024 0.000 0.664 104 V HN 0.996 nan 8.190 nan 0.000 0.453 105 A N 0.857 123.670 122.820 -0.012 0.000 1.881 105 A HA -0.226 4.098 4.320 0.007 0.000 0.219 105 A C 0.568 178.162 177.584 0.017 0.000 1.215 105 A CA 2.676 54.713 52.037 0.000 0.000 0.648 105 A CB -2.140 16.855 19.000 -0.007 0.000 0.832 105 A HN 0.557 nan 8.150 nan 0.000 0.455 106 P HA -0.080 nan 4.420 nan 0.000 0.217 106 P C 1.505 178.841 177.300 0.060 0.000 1.150 106 P CA 0.814 63.926 63.100 0.020 0.000 0.832 106 P CB -0.164 31.525 31.700 -0.019 0.000 0.787 107 L N -1.027 120.225 121.223 0.048 0.000 2.056 107 L HA -0.143 4.201 4.340 0.007 0.000 0.207 107 L C 2.622 179.583 176.870 0.151 0.000 1.078 107 L CA 1.687 56.589 54.840 0.104 0.000 0.749 107 L CB -1.232 40.871 42.059 0.072 0.000 0.901 107 L HN 0.064 nan 8.230 nan 0.000 0.433 108 S N -0.118 115.641 115.700 0.100 0.000 2.356 108 S HA -0.244 4.230 4.470 0.007 0.000 0.223 108 S C 1.926 176.601 174.600 0.124 0.000 1.032 108 S CA 1.767 60.028 58.200 0.101 0.000 1.005 108 S CB -0.097 63.137 63.200 0.056 0.000 0.867 108 S HN 0.401 nan 8.310 nan 0.000 0.449 109 E N 0.559 120.828 120.200 0.115 0.000 2.077 109 E HA -0.135 4.219 4.350 0.007 0.000 0.193 109 E C 1.682 178.374 176.600 0.152 0.000 0.989 109 E CA 1.476 57.955 56.400 0.132 0.000 0.800 109 E CB -0.769 28.992 29.700 0.102 0.000 0.746 109 E HN 0.608 nan 8.360 nan 0.000 0.452 110 F N 0.505 120.462 119.950 0.011 0.000 2.102 110 F HA -0.099 4.431 4.527 0.006 0.000 0.298 110 F C 1.909 177.664 175.800 -0.074 0.000 1.105 110 F CA 1.428 59.408 58.000 -0.033 0.000 1.239 110 F CB -0.344 38.629 39.000 -0.045 0.000 0.991 110 F HN 0.053 nan 8.300 nan 0.000 0.474 111 L N -0.469 120.700 121.223 -0.090 0.000 2.046 111 L HA -0.278 4.066 4.340 0.007 0.000 0.208 111 L C 2.747 179.506 176.870 -0.186 0.000 1.077 111 L CA 1.784 56.473 54.840 -0.252 0.000 0.747 111 L CB -1.122 40.954 42.059 0.029 0.000 0.896 111 L HN 0.329 nan 8.230 nan 0.000 0.432 112 H N 0.754 119.789 119.070 -0.057 0.000 2.352 112 H HA -0.161 4.399 4.556 0.007 0.000 0.299 112 H C 2.392 177.661 175.328 -0.098 0.000 1.097 112 H CA 1.622 57.678 56.048 0.014 0.000 1.311 112 H CB 0.231 30.003 29.762 0.016 0.000 1.377 112 H HN 0.273 nan 8.280 nan 0.000 0.504 113 R N -0.143 120.169 120.500 -0.314 0.000 2.096 113 R HA -0.107 4.237 4.340 0.007 0.000 0.235 113 R C 2.701 178.706 176.300 -0.492 0.000 1.127 113 R CA 1.838 57.704 56.100 -0.390 0.000 0.968 113 R CB -0.467 29.659 30.300 -0.290 0.000 0.861 113 R HN 0.521 nan 8.270 nan 0.000 0.440 114 T N -1.496 112.609 114.554 -0.748 0.000 2.746 114 T HA -0.168 4.186 4.350 0.007 0.000 0.267 114 T C 1.775 176.021 174.700 -0.757 0.000 1.039 114 T CA 1.066 62.566 62.100 -1.001 0.000 1.142 114 T CB -0.454 67.420 68.868 -1.656 0.000 0.866 114 T HN 0.178 nan 8.240 nan 0.000 0.444 115 Y N 2.117 122.155 120.300 -0.437 0.000 2.352 115 Y HA 0.117 4.671 4.550 0.007 0.000 0.292 115 Y C 2.618 178.373 175.900 -0.241 0.000 1.136 115 Y CA 0.606 58.539 58.100 -0.278 0.000 1.227 115 Y CB -0.514 37.843 38.460 -0.172 0.000 0.991 115 Y HN 0.426 nan 8.280 nan 0.000 0.545 116 E N -0.132 119.951 120.200 -0.195 0.000 2.106 116 E HA -0.160 4.194 4.350 0.007 0.000 0.192 116 E C 2.055 178.589 176.600 -0.111 0.000 0.984 116 E CA 1.078 57.373 56.400 -0.174 0.000 0.806 116 E CB -0.263 29.286 29.700 -0.251 0.000 0.750 116 E HN 0.439 nan 8.360 nan 0.000 0.458 117 L N 0.165 121.300 121.223 -0.147 0.000 2.044 117 L HA -0.039 4.305 4.340 0.007 0.000 0.205 117 L C 0.628 177.453 176.870 -0.076 0.000 1.075 117 L CA 0.625 55.404 54.840 -0.101 0.000 0.747 117 L CB 0.332 42.328 42.059 -0.106 0.000 0.903 117 L HN -0.083 nan 8.230 nan 0.000 0.435 118 V N 0.187 120.046 119.914 -0.092 0.000 2.439 118 V HA 0.291 4.415 4.120 0.007 0.000 0.277 118 V C -2.408 173.723 176.094 0.063 0.000 1.008 118 V CA -1.428 60.862 62.300 -0.017 0.000 0.846 118 V CB 1.259 33.022 31.823 -0.100 0.000 1.031 118 V HN -0.049 nan 8.190 nan 0.000 0.441 119 P HA 0.148 nan 4.420 nan 0.000 0.267 119 P C 0.077 177.476 177.300 0.166 0.000 1.200 119 P CA 0.156 63.343 63.100 0.144 0.000 0.772 119 P CB 0.597 32.342 31.700 0.075 0.000 0.855 120 A N 2.885 125.802 122.820 0.163 0.000 2.566 120 A HA 0.378 4.702 4.320 0.007 0.000 0.245 120 A C 1.541 179.182 177.584 0.096 0.000 1.056 120 A CA 0.979 53.099 52.037 0.140 0.000 0.757 120 A CB -1.531 17.462 19.000 -0.012 0.000 0.979 120 A HN 0.878 nan 8.150 nan 0.000 0.508 121 G N 1.540 110.414 108.800 0.124 0.000 2.194 121 G HA2 -0.235 3.729 3.960 0.007 0.000 0.236 121 G HA3 -0.235 3.729 3.960 0.007 0.000 0.236 121 G C 0.488 175.445 174.900 0.095 0.000 0.987 121 G CA 0.571 45.736 45.100 0.109 0.000 0.635 121 G HN 0.801 nan 8.290 nan 0.000 0.520 122 Q N -0.358 119.498 119.800 0.093 0.000 2.179 122 Q HA 0.329 4.673 4.340 0.007 0.000 0.213 122 Q C 1.592 177.662 176.000 0.117 0.000 0.833 122 Q CA 0.099 55.958 55.803 0.094 0.000 0.990 122 Q CB 0.407 29.209 28.738 0.107 0.000 1.132 122 Q HN 0.549 nan 8.270 nan 0.000 0.493 123 E N 0.247 120.467 120.200 0.033 0.000 2.160 123 E HA -0.161 4.193 4.350 0.007 0.000 0.195 123 E C 1.690 178.293 176.600 0.004 0.000 0.991 123 E CA 1.296 57.633 56.400 -0.104 0.000 0.810 123 E CB 0.073 29.297 29.700 -0.792 0.000 0.742 123 E HN 0.140 nan 8.360 nan 0.000 0.466 124 S N 1.166 116.900 115.700 0.057 0.000 2.387 124 S HA -0.219 4.255 4.470 0.007 0.000 0.230 124 S C 1.304 175.908 174.600 0.007 0.000 1.035 124 S CA 1.498 59.743 58.200 0.075 0.000 1.014 124 S CB -0.395 62.850 63.200 0.075 0.000 0.836 124 S HN 0.328 nan 8.310 nan 0.000 0.466 125 D N 0.324 120.680 120.400 -0.073 0.000 2.149 125 D HA -0.104 4.540 4.640 0.007 0.000 0.198 125 D C 1.608 177.704 176.300 -0.340 0.000 0.990 125 D CA 1.243 55.092 54.000 -0.251 0.000 0.839 125 D CB -0.356 40.184 40.800 -0.434 0.000 0.948 125 D HN 0.512 nan 8.370 nan 0.000 0.460 126 Y N 0.510 120.792 120.300 -0.030 0.000 2.337 126 Y HA -0.033 4.520 4.550 0.006 0.000 0.293 126 Y C 2.357 178.244 175.900 -0.021 0.000 1.123 126 Y CA 0.085 58.162 58.100 -0.039 0.000 1.201 126 Y CB -0.105 38.312 38.460 -0.072 0.000 1.011 126 Y HN -0.072 nan 8.280 nan 0.000 0.545 127 I N 0.199 120.830 120.570 0.102 0.000 2.226 127 I HA -0.261 3.913 4.170 0.007 0.000 0.245 127 I C 1.701 177.850 176.117 0.054 0.000 1.100 127 I CA 1.360 62.716 61.300 0.093 0.000 1.374 127 I CB -1.163 36.915 38.000 0.130 0.000 1.057 127 I HN 0.221 nan 8.210 nan 0.000 0.413 128 D N 0.933 121.346 120.400 0.021 0.000 2.123 128 D HA -0.169 4.475 4.640 0.007 0.000 0.196 128 D C 2.354 178.657 176.300 0.005 0.000 0.992 128 D CA 1.236 55.239 54.000 0.005 0.000 0.833 128 D CB -0.182 40.604 40.800 -0.023 0.000 0.954 128 D HN 0.335 nan 8.370 nan 0.000 0.455 129 I N 1.030 121.592 120.570 -0.013 0.000 2.252 129 I HA -0.236 3.938 4.170 0.007 0.000 0.245 129 I C 1.828 177.965 176.117 0.033 0.000 1.102 129 I CA 1.001 62.301 61.300 0.000 0.000 1.385 129 I CB -0.136 37.854 38.000 -0.016 0.000 1.064 129 I HN -0.141 nan 8.210 nan 0.000 0.414 130 D N 1.181 121.608 120.400 0.046 0.000 2.123 130 D HA -0.186 4.458 4.640 0.007 0.000 0.196 130 D C 2.246 178.574 176.300 0.047 0.000 0.992 130 D CA 1.654 55.682 54.000 0.048 0.000 0.833 130 D CB -0.252 40.580 40.800 0.052 0.000 0.954 130 D HN 0.367 nan 8.370 nan 0.000 0.455 131 A N 0.779 123.627 122.820 0.046 0.000 1.898 131 A HA -0.191 4.133 4.320 0.007 0.000 0.216 131 A C 2.078 179.695 177.584 0.054 0.000 1.181 131 A CA 1.433 53.495 52.037 0.042 0.000 0.620 131 A CB -0.489 18.533 19.000 0.036 0.000 0.819 131 A HN 0.198 nan 8.150 nan 0.000 0.442 132 E N -0.365 119.877 120.200 0.070 0.000 2.106 132 E HA -0.139 4.215 4.350 0.007 0.000 0.192 132 E C 1.851 178.586 176.600 0.225 0.000 0.984 132 E CA 1.189 57.669 56.400 0.133 0.000 0.806 132 E CB -0.273 29.492 29.700 0.107 0.000 0.750 132 E HN 0.714 nan 8.360 nan 0.000 0.458 133 I N 1.127 121.774 120.570 0.129 0.000 2.179 133 I HA -0.263 3.911 4.170 0.007 0.000 0.242 133 I C 2.566 178.759 176.117 0.126 0.000 1.088 133 I CA 0.977 62.349 61.300 0.120 0.000 1.357 133 I CB -0.337 37.697 38.000 0.056 0.000 1.051 133 I HN 0.068 nan 8.210 nan 0.000 0.409 134 A N 0.529 123.395 122.820 0.078 0.000 1.940 134 A HA -0.249 4.075 4.320 0.007 0.000 0.219 134 A C 2.111 179.709 177.584 0.025 0.000 1.176 134 A CA 1.838 53.903 52.037 0.046 0.000 0.631 134 A CB -0.676 18.342 19.000 0.030 0.000 0.814 134 A HN 0.493 nan 8.150 nan 0.000 0.446 135 E N -1.640 118.564 120.200 0.006 0.000 2.516 135 E HA -0.105 4.249 4.350 0.007 0.000 0.199 135 E C 1.019 177.415 176.600 -0.339 0.000 1.069 135 E CA 0.819 57.137 56.400 -0.137 0.000 0.876 135 E CB -0.080 29.517 29.700 -0.172 0.000 0.843 135 E HN 0.879 nan 8.360 nan 0.000 0.530 136 H N -1.587 117.484 119.070 0.001 0.000 2.927 136 H HA 0.211 4.771 4.556 0.007 0.000 0.255 136 H C 0.944 176.272 175.328 0.001 0.000 0.974 136 H CA 0.310 56.359 56.048 0.001 0.000 1.199 136 H CB 0.250 30.012 29.762 -0.000 0.000 1.447 136 H HN 0.050 nan 8.280 nan 0.000 0.467 137 L N 0.000 121.283 121.223 0.100 0.000 2.949 137 L HA 0.000 4.344 4.340 0.007 0.000 0.249 137 L CA 0.000 54.873 54.840 0.055 0.000 0.813 137 L CB 0.000 42.086 42.059 0.045 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502