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 1fva_1_B DATA FIRST_RESID 28 DATA SEQUENCE IVSPQEALPG RKEPLVVAAK HHVNGNRTVE PFPEGTQMAV FGMGCFWGAE DATA SEQUENCE RKFWTLKGVY STQVGFAGGY TPNPTYKEVC SGKTGHAEVV RVVFQPEHIS DATA SEQUENCE FEELLKVFWE NHDPTQGMRQ GNDHGSQYRS AIYPTSAEHV GAALKSKEDY DATA SEQUENCE QKVLSEHGFG LITTDIREGQ TFYYAEDYHQ QYLSKDPDGY CGLGGTGVSC DATA SEQUENCE P 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.155 176.117 0.063 0.000 1.063 28 I CA 0.000 61.323 61.300 0.038 0.000 1.566 28 I CB 0.000 38.028 38.000 0.046 0.000 1.214 29 V N 6.428 126.378 119.914 0.061 0.000 2.839 29 V HA -0.019 4.101 4.120 0.001 0.000 0.296 29 V C 0.829 177.007 176.094 0.141 0.000 1.239 29 V CA 1.346 63.696 62.300 0.084 0.000 1.349 29 V CB 0.517 32.383 31.823 0.072 0.000 0.852 29 V HN 0.953 nan 8.190 nan 0.000 0.504 30 S N 7.782 123.500 115.700 0.031 0.000 2.510 30 S HA 0.271 4.741 4.470 0.001 0.000 0.279 30 S C -1.371 173.095 174.600 -0.223 0.000 1.284 30 S CA -0.775 57.397 58.200 -0.046 0.000 1.059 30 S CB 1.120 64.286 63.200 -0.057 0.000 0.901 30 S HN 0.698 nan 8.310 nan 0.000 0.491 31 P HA -0.328 nan 4.420 nan 0.000 0.217 31 P C 1.911 178.884 177.300 -0.545 0.000 1.158 31 P CA 1.921 64.288 63.100 -1.223 0.000 0.887 31 P CB -0.138 30.925 31.700 -1.061 0.000 0.792 32 Q N 0.355 119.965 119.800 -0.316 0.000 2.173 32 Q HA -0.253 4.088 4.340 0.001 0.000 0.208 32 Q C 1.812 177.729 176.000 -0.138 0.000 0.989 32 Q CA 1.961 57.654 55.803 -0.184 0.000 0.872 32 Q CB -0.869 27.795 28.738 -0.122 0.000 0.909 32 Q HN 0.325 nan 8.270 nan 0.000 0.420 33 E N 0.198 120.324 120.200 -0.122 0.000 2.474 33 E HA 0.229 4.579 4.350 0.001 0.000 0.194 33 E C -0.059 176.503 176.600 -0.064 0.000 1.041 33 E CA 0.125 56.480 56.400 -0.076 0.000 0.874 33 E CB 0.329 29.999 29.700 -0.049 0.000 0.914 33 E HN 0.490 nan 8.360 nan 0.000 0.498 34 A N 0.911 123.681 122.820 -0.082 0.000 2.520 34 A HA 0.119 4.439 4.320 0.001 0.000 0.235 34 A C 0.160 177.723 177.584 -0.035 0.000 1.065 34 A CA -0.174 51.849 52.037 -0.024 0.000 0.764 34 A CB 0.126 19.157 19.000 0.050 0.000 1.002 34 A HN 0.256 nan 8.150 nan 0.000 0.502 35 L N 2.827 124.031 121.223 -0.031 0.000 2.514 35 L HA 0.069 4.409 4.340 0.001 0.000 0.280 35 L C -1.139 175.708 176.870 -0.038 0.000 1.223 35 L CA -1.264 53.551 54.840 -0.042 0.000 0.864 35 L CB -0.029 41.996 42.059 -0.056 0.000 1.118 35 L HN 0.567 nan 8.230 nan 0.000 0.494 36 P HA -0.147 nan 4.420 nan 0.000 0.214 36 P C 0.912 178.191 177.300 -0.035 0.000 1.163 36 P CA 1.540 64.621 63.100 -0.033 0.000 0.889 36 P CB 0.115 31.798 31.700 -0.029 0.000 0.790 37 G N -0.157 108.616 108.800 -0.046 0.000 2.513 37 G HA2 -0.099 3.861 3.960 0.001 0.000 0.227 37 G HA3 -0.099 3.861 3.960 0.001 0.000 0.227 37 G C -0.708 174.164 174.900 -0.046 0.000 1.176 37 G CA -0.003 45.059 45.100 -0.063 0.000 0.967 37 G HN 0.649 nan 8.290 nan 0.000 0.587 38 R N -0.315 120.156 120.500 -0.050 0.000 2.739 38 R HA 0.448 4.789 4.340 0.001 0.000 0.266 38 R C 0.329 176.626 176.300 -0.005 0.000 1.044 38 R CA -0.046 56.041 56.100 -0.021 0.000 0.885 38 R CB 0.479 30.771 30.300 -0.013 0.000 1.260 38 R HN 0.755 nan 8.270 nan 0.000 0.477 39 K N 0.458 120.869 120.400 0.018 0.000 2.262 39 K HA 0.151 4.471 4.320 0.001 0.000 0.200 39 K C 0.073 176.705 176.600 0.054 0.000 1.049 39 K CA 0.523 56.835 56.287 0.042 0.000 0.979 39 K CB 0.352 32.875 32.500 0.038 0.000 0.773 39 K HN 0.505 nan 8.250 nan 0.000 0.474 40 E N 3.013 123.237 120.200 0.040 0.000 2.194 40 E HA 0.129 4.479 4.350 0.001 0.000 0.284 40 E C -2.346 174.289 176.600 0.058 0.000 1.035 40 E CA -2.604 53.824 56.400 0.045 0.000 0.836 40 E CB 0.848 30.567 29.700 0.033 0.000 1.070 40 E HN 0.020 nan 8.360 nan 0.000 0.401 41 P HA 0.110 nan 4.420 nan 0.000 0.276 41 P C -0.421 176.929 177.300 0.084 0.000 1.261 41 P CA -0.297 62.868 63.100 0.108 0.000 0.800 41 P CB 0.785 32.557 31.700 0.121 0.000 1.066 42 L N -0.076 121.214 121.223 0.111 0.000 2.439 42 L HA 0.399 4.740 4.340 0.001 0.000 0.261 42 L C 0.172 177.064 176.870 0.036 0.000 1.153 42 L CA -1.064 53.836 54.840 0.100 0.000 0.808 42 L CB 0.391 42.553 42.059 0.172 0.000 1.126 42 L HN 0.073 nan 8.230 nan 0.000 0.460 43 V N 2.095 122.030 119.914 0.035 0.000 2.435 43 V HA 0.557 4.677 4.120 0.001 0.000 0.290 43 V C 0.126 176.227 176.094 0.011 0.000 1.030 43 V CA -0.565 61.731 62.300 -0.006 0.000 0.881 43 V CB 1.605 33.431 31.823 0.004 0.000 0.983 43 V HN 0.605 nan 8.190 nan 0.000 0.445 44 V N 1.497 121.393 119.914 -0.030 0.000 3.160 44 V HA 1.005 5.125 4.120 0.001 0.000 0.310 44 V C 0.231 176.328 176.094 0.005 0.000 1.181 44 V CA -1.043 61.269 62.300 0.019 0.000 1.047 44 V CB 1.735 33.601 31.823 0.072 0.000 1.068 44 V HN 1.163 nan 8.190 nan 0.000 0.441 45 A N 0.876 123.714 122.820 0.030 0.000 2.531 45 A HA 0.621 4.941 4.320 0.001 0.000 0.236 45 A C 1.378 178.984 177.584 0.036 0.000 1.062 45 A CA 0.358 52.410 52.037 0.025 0.000 0.760 45 A CB 0.340 19.355 19.000 0.026 0.000 0.995 45 A HN 2.228 nan 8.150 nan 0.000 0.501 46 A N 1.629 124.463 122.820 0.022 0.000 2.208 46 A HA 0.203 4.524 4.320 0.001 0.000 0.209 46 A C 0.830 178.453 177.584 0.065 0.000 1.161 46 A CA 0.867 52.923 52.037 0.032 0.000 0.782 46 A CB -0.082 18.920 19.000 0.003 0.000 0.816 46 A HN 0.556 nan 8.150 nan 0.000 0.477 47 K N 0.178 120.610 120.400 0.054 0.000 2.259 47 K HA 0.303 4.624 4.320 0.001 0.000 0.249 47 K C -0.624 176.019 176.600 0.072 0.000 0.942 47 K CA -0.808 55.515 56.287 0.060 0.000 0.816 47 K CB 0.654 33.163 32.500 0.015 0.000 1.155 47 K HN 0.349 nan 8.250 nan 0.000 0.428 48 H N 2.808 121.861 119.070 -0.029 0.000 2.848 48 H HA -0.026 4.531 4.556 0.001 0.000 0.317 48 H C 1.110 176.371 175.328 -0.112 0.000 1.046 48 H CA 0.803 56.814 56.048 -0.062 0.000 1.470 48 H CB 0.586 30.277 29.762 -0.118 0.000 1.483 48 H HN 0.621 nan 8.280 nan 0.000 0.548 49 H N 4.130 122.943 119.070 -0.428 0.000 2.387 49 H HA -0.126 4.430 4.556 0.001 0.000 0.299 49 H C 1.404 176.560 175.328 -0.285 0.000 1.099 49 H CA 2.015 57.855 56.048 -0.347 0.000 1.315 49 H CB 0.538 30.037 29.762 -0.438 0.000 1.380 49 H HN 0.412 nan 8.280 nan 0.000 0.513 50 V N 1.684 121.471 119.914 -0.212 0.000 2.256 50 V HA -0.212 3.908 4.120 0.001 0.000 0.240 50 V C 1.849 177.885 176.094 -0.096 0.000 1.036 50 V CA 2.001 64.188 62.300 -0.188 0.000 1.008 50 V CB -0.381 31.209 31.823 -0.388 0.000 0.648 50 V HN 0.575 nan 8.190 nan 0.000 0.453 51 N N -0.054 118.642 118.700 -0.006 0.000 2.205 51 N HA 0.227 4.967 4.740 0.001 0.000 0.201 51 N C 1.310 176.764 175.510 -0.094 0.000 1.128 51 N CA 0.810 53.804 53.050 -0.094 0.000 0.867 51 N CB 0.712 39.101 38.487 -0.162 0.000 0.996 51 N HN 0.480 nan 8.380 nan 0.000 0.503 52 G N -0.251 108.516 108.800 -0.055 0.000 2.212 52 G HA2 -0.362 3.599 3.960 0.001 0.000 0.266 52 G HA3 -0.362 3.599 3.960 0.001 0.000 0.266 52 G C -0.012 174.861 174.900 -0.045 0.000 0.978 52 G CA 0.303 45.374 45.100 -0.048 0.000 0.632 52 G HN 0.488 nan 8.290 nan 0.000 0.537 53 N N 0.488 119.103 118.700 -0.142 0.000 2.297 53 N HA 0.255 4.995 4.740 0.001 0.000 0.232 53 N C 0.945 176.437 175.510 -0.030 0.000 1.311 53 N CA 0.034 52.939 53.050 -0.243 0.000 0.897 53 N CB 0.143 38.079 38.487 -0.917 0.000 1.137 53 N HN 0.471 nan 8.380 nan 0.000 0.449 54 R N -0.276 120.336 120.500 0.185 0.000 2.590 54 R HA 0.078 4.418 4.340 0.001 0.000 0.274 54 R C 0.858 177.424 176.300 0.443 0.000 1.061 54 R CA 0.259 56.524 56.100 0.274 0.000 1.081 54 R CB 0.201 30.641 30.300 0.234 0.000 0.984 54 R HN 0.684 nan 8.270 nan 0.000 0.448 55 T N -2.233 112.540 114.554 0.365 0.000 3.044 55 T HA 0.183 4.533 4.350 0.001 0.000 0.260 55 T C 0.545 175.615 174.700 0.617 0.000 1.019 55 T CA -0.288 62.126 62.100 0.522 0.000 0.921 55 T CB 0.096 69.191 68.868 0.378 0.000 1.053 55 T HN 0.393 nan 8.240 nan 0.000 0.533 56 V N -2.208 117.840 119.914 0.224 0.000 3.114 56 V HA 0.694 4.815 4.120 0.001 0.000 0.308 56 V C -0.878 174.812 176.094 -0.674 0.000 1.168 56 V CA -1.569 60.742 62.300 0.017 0.000 1.015 56 V CB 1.986 33.791 31.823 -0.029 0.000 1.050 56 V HN 0.098 nan 8.190 nan 0.000 0.433 57 E N 3.113 122.935 120.200 -0.630 0.000 2.467 57 E HA 0.273 4.624 4.350 0.001 0.000 0.264 57 E C -2.309 174.049 176.600 -0.403 0.000 1.020 57 E CA -0.350 55.655 56.400 -0.658 0.000 0.945 57 E CB 0.458 30.025 29.700 -0.221 0.000 0.942 57 E HN 0.783 nan 8.360 nan 0.000 0.449 58 P HA 0.189 nan 4.420 nan 0.000 0.284 58 P C -1.041 175.950 177.300 -0.515 0.000 1.258 58 P CA -0.174 62.709 63.100 -0.361 0.000 0.824 58 P CB 0.593 32.193 31.700 -0.167 0.000 1.038 59 F N 0.577 120.494 119.950 -0.054 0.000 2.450 59 F HA 0.462 4.989 4.527 0.001 0.000 0.328 59 F C -1.470 174.186 175.800 -0.241 0.000 1.068 59 F CA -2.084 55.830 58.000 -0.144 0.000 1.007 59 F CB -0.209 38.714 39.000 -0.129 0.000 1.251 59 F HN 0.158 nan 8.300 nan 0.000 0.492 60 P HA 0.013 nan 4.420 nan 0.000 0.270 60 P C -0.866 176.349 177.300 -0.142 0.000 1.223 60 P CA -0.353 62.611 63.100 -0.226 0.000 0.785 60 P CB 0.417 31.901 31.700 -0.360 0.000 0.923 61 E N 0.313 120.450 120.200 -0.105 0.000 2.415 61 E HA 0.246 4.596 4.350 0.001 0.000 0.263 61 E C 1.103 177.643 176.600 -0.100 0.000 0.995 61 E CA 0.994 57.342 56.400 -0.086 0.000 0.915 61 E CB -0.405 29.257 29.700 -0.064 0.000 0.951 61 E HN 0.732 nan 8.360 nan 0.000 0.449 62 G N 2.919 111.655 108.800 -0.108 0.000 2.234 62 G HA2 -0.306 3.654 3.960 0.001 0.000 0.235 62 G HA3 -0.306 3.654 3.960 0.001 0.000 0.235 62 G C 0.425 175.217 174.900 -0.181 0.000 0.997 62 G CA 0.281 45.307 45.100 -0.124 0.000 0.623 62 G HN 0.762 nan 8.290 nan 0.000 0.514 63 T N -0.949 113.487 114.554 -0.198 0.000 2.860 63 T HA 0.635 4.985 4.350 0.001 0.000 0.299 63 T C 0.016 174.495 174.700 -0.368 0.000 1.045 63 T CA 0.330 62.255 62.100 -0.291 0.000 1.071 63 T CB 1.941 70.652 68.868 -0.262 0.000 0.985 63 T HN 0.545 nan 8.240 nan 0.000 0.537 64 Q N 0.460 119.886 119.800 -0.625 0.000 2.528 64 Q HA 0.608 4.949 4.340 0.001 0.000 0.289 64 Q C -1.012 174.661 176.000 -0.546 0.000 1.091 64 Q CA -0.987 54.452 55.803 -0.607 0.000 0.797 64 Q CB 2.790 31.156 28.738 -0.619 0.000 1.466 64 Q HN 0.658 nan 8.270 nan 0.000 0.436 65 M N 0.887 120.360 119.600 -0.212 0.000 2.395 65 M HA 0.681 5.161 4.480 0.001 0.000 0.307 65 M C -1.202 175.133 176.300 0.058 0.000 1.091 65 M CA -0.702 54.540 55.300 -0.097 0.000 0.919 65 M CB 2.261 34.720 32.600 -0.236 0.000 1.662 65 M HN 0.688 nan 8.290 nan 0.000 0.440 66 A N 2.647 125.470 122.820 0.006 0.000 2.337 66 A HA 0.871 5.192 4.320 0.001 0.000 0.329 66 A C -0.985 176.224 177.584 -0.626 0.000 1.146 66 A CA -0.666 51.211 52.037 -0.267 0.000 0.800 66 A CB 1.272 20.088 19.000 -0.307 0.000 1.220 66 A HN 0.613 nan 8.150 nan 0.000 0.472 67 V N 2.411 121.842 119.914 -0.805 0.000 2.443 67 V HA 0.529 4.650 4.120 0.001 0.000 0.293 67 V C -1.223 174.423 176.094 -0.747 0.000 1.021 67 V CA -0.115 61.837 62.300 -0.580 0.000 0.848 67 V CB 0.494 32.210 31.823 -0.178 0.000 0.998 67 V HN 0.735 nan 8.190 nan 0.000 0.424 68 F N 1.830 121.626 119.950 -0.257 0.000 2.551 68 F HA 0.778 5.306 4.527 0.001 0.000 0.316 68 F C 0.722 176.453 175.800 -0.115 0.000 1.089 68 F CA -0.860 56.933 58.000 -0.345 0.000 0.915 68 F CB 2.360 41.129 39.000 -0.384 0.000 1.186 68 F HN 0.543 nan 8.300 nan 0.000 0.456 69 G N 2.124 110.986 108.800 0.103 0.000 2.370 69 G HA2 0.579 4.540 3.960 0.001 0.000 0.317 69 G HA3 0.579 4.540 3.960 0.001 0.000 0.317 69 G C -0.468 174.432 174.900 0.000 0.000 1.162 69 G CA -0.473 44.684 45.100 0.096 0.000 0.922 69 G HN 0.755 nan 8.290 nan 0.000 0.454 70 M N 2.265 121.816 119.600 -0.082 0.000 2.410 70 M HA 0.323 4.803 4.480 0.001 0.000 0.376 70 M C 0.972 177.212 176.300 -0.099 0.000 1.051 70 M CA 0.522 55.583 55.300 -0.398 0.000 0.949 70 M CB 1.110 33.515 32.600 -0.324 0.000 1.577 70 M HN 0.961 nan 8.290 nan 0.000 0.560 71 G N 0.821 109.649 108.800 0.047 0.000 2.464 71 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 71 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 71 G C -0.584 174.421 174.900 0.174 0.000 1.186 71 G CA -0.509 44.671 45.100 0.133 0.000 1.010 71 G HN 0.311 nan 8.290 nan 0.000 0.585 72 C N 2.198 121.544 119.300 0.077 0.000 2.633 72 C HA 0.455 4.916 4.460 0.001 0.000 0.415 72 C C 2.400 177.447 174.990 0.096 0.000 1.393 72 C CA 0.489 59.511 59.018 0.007 0.000 1.700 72 C CB -1.690 26.009 27.740 -0.069 0.000 2.541 72 C HN 1.191 nan 8.230 nan 0.000 0.603 73 F N 5.285 125.233 119.950 -0.002 0.000 2.604 73 F HA 0.141 4.668 4.527 0.001 0.000 0.298 73 F C 1.365 177.290 175.800 0.208 0.000 1.131 73 F CA -0.422 57.626 58.000 0.079 0.000 1.457 73 F CB -1.558 37.487 39.000 0.075 0.000 1.095 73 F HN 0.666 nan 8.300 nan 0.000 0.574 74 W N 1.892 123.495 121.300 0.504 0.000 2.353 74 W HA 0.102 4.763 4.660 0.001 0.000 0.319 74 W C 2.715 179.334 176.519 0.166 0.000 1.207 74 W CA 1.399 58.921 57.345 0.295 0.000 1.291 74 W CB -1.585 27.994 29.460 0.198 0.000 1.159 74 W HN 0.180 nan 8.180 nan 0.000 0.478 75 G N 0.183 109.185 108.800 0.337 0.000 2.422 75 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 75 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 75 G C 1.772 176.682 174.900 0.017 0.000 1.146 75 G CA 1.797 46.954 45.100 0.095 0.000 0.769 75 G HN 0.281 nan 8.290 nan 0.000 0.547 76 A N 0.546 123.428 122.820 0.103 0.000 1.898 76 A HA 0.005 4.326 4.320 0.001 0.000 0.216 76 A C 2.123 179.798 177.584 0.152 0.000 1.181 76 A CA 1.905 54.009 52.037 0.112 0.000 0.620 76 A CB -0.440 18.678 19.000 0.198 0.000 0.819 76 A HN 0.441 nan 8.150 nan 0.000 0.442 77 E N -0.393 119.908 120.200 0.168 0.000 2.085 77 E HA -0.259 4.092 4.350 0.001 0.000 0.194 77 E C 2.257 178.658 176.600 -0.332 0.000 0.994 77 E CA 1.330 57.824 56.400 0.157 0.000 0.801 77 E CB -0.138 29.754 29.700 0.320 0.000 0.743 77 E HN 0.574 nan 8.360 nan 0.000 0.453 78 R N 0.383 120.408 120.500 -0.793 0.000 2.159 78 R HA -0.121 4.219 4.340 0.001 0.000 0.237 78 R C 1.937 177.667 176.300 -0.950 0.000 1.131 78 R CA 1.189 56.363 56.100 -1.542 0.000 0.982 78 R CB 0.130 29.933 30.300 -0.828 0.000 0.868 78 R HN -0.062 nan 8.270 nan 0.000 0.453 79 K N -0.507 119.541 120.400 -0.586 0.000 2.362 79 K HA -0.115 4.205 4.320 0.001 0.000 0.200 79 K C 1.257 177.389 176.600 -0.781 0.000 1.046 79 K CA 1.175 57.070 56.287 -0.654 0.000 0.952 79 K CB 0.022 32.065 32.500 -0.762 0.000 0.753 79 K HN 0.275 nan 8.250 nan 0.000 0.466 80 F N -1.425 118.358 119.950 -0.278 0.000 2.637 80 F HA 0.020 4.548 4.527 0.001 0.000 0.284 80 F C 1.836 177.632 175.800 -0.007 0.000 1.105 80 F CA -0.553 57.379 58.000 -0.115 0.000 1.356 80 F CB -0.476 38.515 39.000 -0.015 0.000 1.096 80 F HN 0.061 nan 8.300 nan 0.000 0.616 81 W N 1.075 122.502 121.300 0.210 0.000 2.525 81 W HA -0.005 4.655 4.660 0.001 0.000 0.259 81 W C 1.678 178.228 176.519 0.051 0.000 1.253 81 W CA 1.224 58.643 57.345 0.123 0.000 1.262 81 W CB -2.115 27.475 29.460 0.218 0.000 1.122 81 W HN 0.032 nan 8.180 nan 0.000 0.607 82 T N -1.755 112.942 114.554 0.239 0.000 3.081 82 T HA 0.234 4.585 4.350 0.001 0.000 0.250 82 T C 0.759 175.509 174.700 0.083 0.000 1.100 82 T CA -0.142 62.069 62.100 0.185 0.000 1.038 82 T CB -0.456 68.439 68.868 0.046 0.000 0.962 82 T HN 0.123 nan 8.240 nan 0.000 0.516 83 L N 1.552 122.817 121.223 0.070 0.000 2.418 83 L HA 0.397 4.737 4.340 0.001 0.000 0.265 83 L C 0.675 177.591 176.870 0.076 0.000 1.143 83 L CA -0.943 53.925 54.840 0.048 0.000 0.809 83 L CB 0.671 42.756 42.059 0.044 0.000 1.124 83 L HN 0.067 nan 8.230 nan 0.000 0.456 84 K N 1.077 121.511 120.400 0.056 0.000 2.350 84 K HA 0.254 4.575 4.320 0.001 0.000 0.279 84 K C 0.837 177.505 176.600 0.114 0.000 1.027 84 K CA 0.880 57.202 56.287 0.058 0.000 0.969 84 K CB 0.667 33.181 32.500 0.023 0.000 0.954 84 K HN 0.826 nan 8.250 nan 0.000 0.474 85 G N 1.982 110.871 108.800 0.149 0.000 2.234 85 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 85 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 85 G C -0.199 174.876 174.900 0.291 0.000 0.997 85 G CA -0.005 45.258 45.100 0.271 0.000 0.623 85 G HN 0.505 nan 8.290 nan 0.000 0.514 86 V N 2.184 122.234 119.914 0.227 0.000 2.389 86 V HA 0.395 4.515 4.120 0.001 0.000 0.264 86 V C 1.163 177.365 176.094 0.181 0.000 1.049 86 V CA 0.213 62.654 62.300 0.236 0.000 0.932 86 V CB 0.799 32.748 31.823 0.211 0.000 1.011 86 V HN 0.396 nan 8.190 nan 0.000 0.475 87 Y N 5.149 125.495 120.300 0.077 0.000 2.220 87 Y HA 0.050 4.601 4.550 0.001 0.000 0.291 87 Y C 1.296 177.169 175.900 -0.046 0.000 1.129 87 Y CA 1.188 59.304 58.100 0.026 0.000 1.161 87 Y CB 0.483 38.965 38.460 0.036 0.000 0.997 87 Y HN 0.739 nan 8.280 nan 0.000 0.522 88 S N -1.409 114.252 115.700 -0.066 0.000 2.643 88 S HA 0.565 5.036 4.470 0.001 0.000 0.266 88 S C -0.760 173.841 174.600 0.002 0.000 1.130 88 S CA -0.332 57.728 58.200 -0.233 0.000 0.817 88 S CB 1.296 64.337 63.200 -0.266 0.000 1.107 88 S HN 0.544 nan 8.310 nan 0.000 0.471 89 T N -0.871 113.781 114.554 0.163 0.000 2.883 89 T HA 0.863 5.214 4.350 0.001 0.000 0.301 89 T C -1.416 173.446 174.700 0.271 0.000 1.158 89 T CA -0.650 61.593 62.100 0.238 0.000 1.007 89 T CB 1.777 70.908 68.868 0.438 0.000 1.186 89 T HN 0.796 nan 8.240 nan 0.000 0.499 90 Q N -0.077 119.777 119.800 0.089 0.000 2.501 90 Q HA 0.745 5.086 4.340 0.001 0.000 0.288 90 Q C -1.052 174.973 176.000 0.042 0.000 1.051 90 Q CA -1.068 54.780 55.803 0.074 0.000 0.788 90 Q CB 2.513 31.245 28.738 -0.011 0.000 1.469 90 Q HN 0.957 nan 8.270 nan 0.000 0.416 91 V N -2.076 117.838 119.914 0.000 0.000 2.769 91 V HA 1.073 5.194 4.120 0.001 0.000 0.312 91 V C -0.162 175.763 176.094 -0.283 0.000 1.061 91 V CA 0.098 62.282 62.300 -0.194 0.000 0.931 91 V CB 1.329 32.703 31.823 -0.748 0.000 1.010 91 V HN 0.888 nan 8.190 nan 0.000 0.433 92 G N 2.195 110.831 108.800 -0.274 0.000 2.588 92 G HA2 0.666 4.627 3.960 0.001 0.000 0.281 92 G HA3 0.666 4.627 3.960 0.001 0.000 0.281 92 G C -1.887 172.589 174.900 -0.706 0.000 1.223 92 G CA -0.727 43.883 45.100 -0.817 0.000 0.871 92 G HN 0.742 nan 8.290 nan 0.000 0.492 93 F N 0.360 120.171 119.950 -0.231 0.000 2.556 93 F HA 0.819 5.346 4.527 0.001 0.000 0.314 93 F C 0.431 176.035 175.800 -0.326 0.000 1.106 93 F CA -0.445 57.425 58.000 -0.217 0.000 0.911 93 F CB 2.703 41.482 39.000 -0.369 0.000 1.190 93 F HN 0.806 nan 8.300 nan 0.000 0.448 94 A N 0.942 123.803 122.820 0.067 0.000 2.610 94 A HA 0.720 5.041 4.320 0.001 0.000 0.291 94 A C 0.337 178.026 177.584 0.175 0.000 1.086 94 A CA -0.253 51.827 52.037 0.071 0.000 0.677 94 A CB 1.173 20.174 19.000 0.001 0.000 1.278 94 A HN 1.641 nan 8.150 nan 0.000 0.414 95 G N -1.194 107.511 108.800 -0.159 0.000 2.176 95 G HA2 0.127 4.087 3.960 0.001 0.000 0.253 95 G HA3 0.127 4.087 3.960 0.001 0.000 0.253 95 G C 1.108 175.845 174.900 -0.271 0.000 0.979 95 G CA 1.073 45.971 45.100 -0.336 0.000 0.641 95 G HN 2.111 nan 8.290 nan 0.000 0.530 96 G N -1.318 107.252 108.800 -0.384 0.000 2.940 96 G HA2 0.630 4.590 3.960 0.001 0.000 0.164 96 G HA3 0.630 4.590 3.960 0.001 0.000 0.164 96 G C 0.414 174.642 174.900 -1.120 0.000 1.326 96 G CA 0.158 44.542 45.100 -1.193 0.000 1.020 96 G HN 0.309 nan 8.290 nan 0.000 0.586 97 Y N -1.001 118.959 120.300 -0.567 0.000 2.638 97 Y HA 0.230 4.780 4.550 0.001 0.000 0.275 97 Y C 1.451 177.279 175.900 -0.121 0.000 1.122 97 Y CA -0.114 57.855 58.100 -0.218 0.000 1.266 97 Y CB 0.167 38.533 38.460 -0.156 0.000 1.317 97 Y HN 0.145 nan 8.280 nan 0.000 0.501 98 T N 5.622 120.171 114.554 -0.010 0.000 2.761 98 T HA 0.086 4.436 4.350 0.001 0.000 0.287 98 T C -2.526 172.113 174.700 -0.102 0.000 0.931 98 T CA -1.067 61.025 62.100 -0.012 0.000 1.164 98 T CB 0.283 69.121 68.868 -0.051 0.000 0.876 98 T HN -0.016 nan 8.240 nan 0.000 0.534 99 P HA 0.134 nan 4.420 nan 0.000 0.275 99 P C 0.086 177.048 177.300 -0.563 0.000 1.228 99 P CA -0.411 62.372 63.100 -0.529 0.000 0.786 99 P CB 0.449 32.098 31.700 -0.084 0.000 0.927 100 N N -1.741 116.407 118.700 -0.919 0.000 2.716 100 N HA -0.119 4.622 4.740 0.001 0.000 0.250 100 N C -1.952 173.433 175.510 -0.208 0.000 1.033 100 N CA 0.418 53.271 53.050 -0.327 0.000 0.727 100 N CB -1.677 36.773 38.487 -0.063 0.000 0.950 100 N HN 0.446 nan 8.380 nan 0.000 0.541 101 P HA 0.054 nan 4.420 nan 0.000 0.272 101 P C 0.447 177.664 177.300 -0.138 0.000 1.230 101 P CA 0.253 63.213 63.100 -0.235 0.000 0.788 101 P CB 0.538 32.022 31.700 -0.360 0.000 0.949 102 T N -1.687 112.795 114.554 -0.120 0.000 2.934 102 T HA 0.171 4.522 4.350 0.001 0.000 0.283 102 T C 0.953 175.625 174.700 -0.046 0.000 1.005 102 T CA -0.407 61.713 62.100 0.034 0.000 1.041 102 T CB 0.469 69.379 68.868 0.069 0.000 1.042 102 T HN 0.321 nan 8.240 nan 0.000 0.505 103 Y N 1.919 122.283 120.300 0.107 0.000 2.151 103 Y HA -0.172 4.378 4.550 0.001 0.000 0.284 103 Y C 2.493 178.377 175.900 -0.026 0.000 1.166 103 Y CA 2.235 60.415 58.100 0.135 0.000 1.163 103 Y CB -0.402 38.278 38.460 0.368 0.000 0.974 103 Y HN 0.847 nan 8.280 nan 0.000 0.511 104 K N 0.275 120.726 120.400 0.085 0.000 2.020 104 K HA -0.255 4.065 4.320 0.001 0.000 0.212 104 K C 1.999 178.502 176.600 -0.163 0.000 1.050 104 K CA 2.358 58.617 56.287 -0.046 0.000 0.929 104 K CB -0.266 32.264 32.500 0.049 0.000 0.714 104 K HN 0.514 nan 8.250 nan 0.000 0.443 105 E N -0.266 119.841 120.200 -0.155 0.000 2.110 105 E HA -0.176 4.174 4.350 0.001 0.000 0.193 105 E C 1.995 178.437 176.600 -0.263 0.000 0.988 105 E CA 1.437 57.728 56.400 -0.181 0.000 0.804 105 E CB -0.018 29.585 29.700 -0.161 0.000 0.745 105 E HN 0.112 nan 8.360 nan 0.000 0.458 106 V N 0.958 120.625 119.914 -0.411 0.000 2.343 106 V HA -0.294 3.827 4.120 0.001 0.000 0.247 106 V C 2.319 178.167 176.094 -0.409 0.000 1.051 106 V CA 1.538 63.548 62.300 -0.482 0.000 1.036 106 V CB -0.449 30.878 31.823 -0.827 0.000 0.654 106 V HN 0.472 nan 8.190 nan 0.000 0.451 107 C N 0.752 119.773 119.300 -0.465 0.000 2.449 107 C HA -0.065 4.396 4.460 0.001 0.000 0.283 107 C C 3.084 177.930 174.990 -0.241 0.000 1.453 107 C CA 1.032 59.805 59.018 -0.407 0.000 1.779 107 C CB -1.454 26.004 27.740 -0.469 0.000 1.779 107 C HN 0.771 nan 8.230 nan 0.000 0.546 108 S N 0.158 115.736 115.700 -0.203 0.000 2.461 108 S HA 0.202 4.672 4.470 0.001 0.000 0.228 108 S C 1.736 176.265 174.600 -0.118 0.000 1.005 108 S CA 1.488 59.609 58.200 -0.130 0.000 0.942 108 S CB -0.402 62.731 63.200 -0.111 0.000 0.776 108 S HN 1.028 nan 8.310 nan 0.000 0.514 109 G N 1.435 110.141 108.800 -0.156 0.000 2.199 109 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 109 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 109 G C 0.679 175.522 174.900 -0.095 0.000 0.982 109 G CA 0.456 45.481 45.100 -0.126 0.000 0.632 109 G HN 0.549 nan 8.290 nan 0.000 0.529 110 K N 0.594 120.937 120.400 -0.094 0.000 2.522 110 K HA 0.140 4.461 4.320 0.001 0.000 0.194 110 K C 2.238 178.801 176.600 -0.062 0.000 1.026 110 K CA 1.150 57.398 56.287 -0.065 0.000 1.119 110 K CB 0.024 32.491 32.500 -0.056 0.000 0.856 110 K HN 0.613 nan 8.250 nan 0.000 0.513 111 T N -4.669 109.823 114.554 -0.103 0.000 2.990 111 T HA 0.157 4.507 4.350 0.001 0.000 0.249 111 T C 1.519 176.060 174.700 -0.265 0.000 1.039 111 T CA 0.598 62.618 62.100 -0.133 0.000 1.036 111 T CB 0.538 69.343 68.868 -0.106 0.000 0.994 111 T HN 0.244 nan 8.240 nan 0.000 0.489 112 G N 1.296 109.963 108.800 -0.222 0.000 2.205 112 G HA2 -0.234 3.727 3.960 0.001 0.000 0.261 112 G HA3 -0.234 3.727 3.960 0.001 0.000 0.261 112 G C 0.083 174.782 174.900 -0.335 0.000 0.980 112 G CA 0.259 45.171 45.100 -0.313 0.000 0.632 112 G HN 0.724 nan 8.290 nan 0.000 0.533 113 H N 0.712 119.682 119.070 -0.167 0.000 2.603 113 H HA 0.655 5.211 4.556 0.001 0.000 0.370 113 H C 0.715 176.018 175.328 -0.041 0.000 1.225 113 H CA 0.630 56.624 56.048 -0.089 0.000 1.410 113 H CB 1.366 31.101 29.762 -0.045 0.000 1.495 113 H HN 0.605 nan 8.280 nan 0.000 0.602 114 A N 1.651 124.617 122.820 0.245 0.000 2.325 114 A HA 0.288 4.608 4.320 0.001 0.000 0.333 114 A C -0.025 177.676 177.584 0.195 0.000 1.155 114 A CA -0.735 51.399 52.037 0.162 0.000 0.814 114 A CB 0.751 19.896 19.000 0.242 0.000 1.206 114 A HN 0.739 nan 8.150 nan 0.000 0.482 115 E N 0.575 120.803 120.200 0.047 0.000 2.324 115 E HA 0.362 4.713 4.350 0.001 0.000 0.271 115 E C -0.196 176.528 176.600 0.207 0.000 1.028 115 E CA -0.040 56.376 56.400 0.027 0.000 0.890 115 E CB 0.872 30.289 29.700 -0.472 0.000 1.004 115 E HN 0.565 nan 8.360 nan 0.000 0.431 116 V N -0.012 120.109 119.914 0.344 0.000 3.074 116 V HA 0.629 4.749 4.120 0.001 0.000 0.314 116 V C -0.371 175.914 176.094 0.318 0.000 1.117 116 V CA -1.016 61.470 62.300 0.310 0.000 1.014 116 V CB 1.955 33.962 31.823 0.306 0.000 1.057 116 V HN 0.293 nan 8.190 nan 0.000 0.438 117 V N 1.954 121.986 119.914 0.197 0.000 2.459 117 V HA 0.614 4.734 4.120 0.001 0.000 0.295 117 V C 0.015 176.043 176.094 -0.110 0.000 1.029 117 V CA -0.566 61.786 62.300 0.087 0.000 0.874 117 V CB 1.547 33.414 31.823 0.072 0.000 0.985 117 V HN 1.011 nan 8.190 nan 0.000 0.438 118 R N 3.255 123.604 120.500 -0.252 0.000 2.338 118 R HA 0.717 5.058 4.340 0.001 0.000 0.317 118 R C -1.528 174.558 176.300 -0.355 0.000 0.968 118 R CA -0.360 55.433 56.100 -0.512 0.000 0.849 118 R CB 1.645 31.290 30.300 -1.093 0.000 1.128 118 R HN 0.558 nan 8.270 nan 0.000 0.448 119 V N 5.451 125.172 119.914 -0.322 0.000 2.384 119 V HA 0.321 4.442 4.120 0.001 0.000 0.287 119 V C -0.420 175.649 176.094 -0.043 0.000 1.020 119 V CA -0.844 61.363 62.300 -0.155 0.000 0.850 119 V CB 1.733 33.449 31.823 -0.179 0.000 0.987 119 V HN 0.511 nan 8.190 nan 0.000 0.436 120 V N 6.891 126.771 119.914 -0.058 0.000 2.333 120 V HA 0.547 4.668 4.120 0.001 0.000 0.274 120 V C -0.284 175.887 176.094 0.128 0.000 1.028 120 V CA -0.297 61.926 62.300 -0.129 0.000 0.851 120 V CB 0.377 31.975 31.823 -0.374 0.000 1.000 120 V HN 0.782 nan 8.190 nan 0.000 0.456 121 F N 2.324 122.263 119.950 -0.019 0.000 2.640 121 F HA 0.814 5.341 4.527 0.001 0.000 0.324 121 F C -0.419 175.412 175.800 0.052 0.000 1.077 121 F CA -1.308 56.728 58.000 0.060 0.000 0.965 121 F CB 1.722 40.771 39.000 0.082 0.000 1.351 121 F HN 0.173 nan 8.300 nan 0.000 0.487 122 Q N 2.564 122.483 119.800 0.198 0.000 2.430 122 Q HA 0.395 4.736 4.340 0.001 0.000 0.245 122 Q C -2.090 174.007 176.000 0.163 0.000 1.021 122 Q CA -3.148 52.701 55.803 0.076 0.000 0.867 122 Q CB 1.434 30.282 28.738 0.182 0.000 1.210 122 Q HN 0.356 nan 8.270 nan 0.000 0.487 123 P HA -0.204 nan 4.420 nan 0.000 0.218 123 P C 0.340 177.687 177.300 0.078 0.000 1.146 123 P CA 1.341 64.555 63.100 0.191 0.000 0.813 123 P CB 0.310 32.072 31.700 0.104 0.000 0.778 124 E N -1.674 118.468 120.200 -0.097 0.000 2.274 124 E HA -0.173 4.177 4.350 0.001 0.000 0.194 124 E C 1.268 177.644 176.600 -0.373 0.000 0.996 124 E CA 0.910 57.153 56.400 -0.261 0.000 0.840 124 E CB -0.694 28.764 29.700 -0.404 0.000 0.772 124 E HN 0.451 nan 8.360 nan 0.000 0.491 125 H N -0.156 118.987 119.070 0.122 0.000 2.729 125 H HA 0.435 4.991 4.556 0.001 0.000 0.263 125 H C 0.350 175.751 175.328 0.122 0.000 0.961 125 H CA 0.055 56.169 56.048 0.111 0.000 1.217 125 H CB 1.433 31.260 29.762 0.108 0.000 1.447 125 H HN 0.091 nan 8.280 nan 0.000 0.496 126 I N 1.510 122.242 120.570 0.270 0.000 2.649 126 I HA 0.184 4.355 4.170 0.001 0.000 0.289 126 I C -0.537 175.681 176.117 0.169 0.000 1.222 126 I CA -0.581 60.827 61.300 0.181 0.000 1.046 126 I CB 1.551 39.637 38.000 0.143 0.000 1.272 126 I HN 0.049 nan 8.210 nan 0.000 0.425 127 S N 5.336 121.082 115.700 0.076 0.000 2.632 127 S HA 0.271 4.742 4.470 0.001 0.000 0.271 127 S C 0.746 175.305 174.600 -0.068 0.000 1.260 127 S CA -0.410 57.846 58.200 0.094 0.000 1.010 127 S CB 1.204 64.462 63.200 0.096 0.000 0.965 127 S HN 0.666 nan 8.310 nan 0.000 0.534 128 F N 1.738 121.597 119.950 -0.150 0.000 2.216 128 F HA 0.015 4.543 4.527 0.001 0.000 0.300 128 F C 1.929 177.624 175.800 -0.174 0.000 1.085 128 F CA 1.692 59.491 58.000 -0.336 0.000 1.326 128 F CB -0.552 38.229 39.000 -0.363 0.000 1.027 128 F HN 0.724 nan 8.300 nan 0.000 0.497 129 E N 0.485 120.642 120.200 -0.072 0.000 2.110 129 E HA -0.196 4.154 4.350 0.001 0.000 0.193 129 E C 2.034 178.546 176.600 -0.147 0.000 0.988 129 E CA 1.737 58.074 56.400 -0.105 0.000 0.804 129 E CB -0.320 29.387 29.700 0.011 0.000 0.745 129 E HN 0.565 nan 8.360 nan 0.000 0.458 130 E N 0.274 120.399 120.200 -0.125 0.000 2.106 130 E HA -0.127 4.224 4.350 0.001 0.000 0.192 130 E C 2.041 178.543 176.600 -0.163 0.000 0.984 130 E CA 0.697 57.029 56.400 -0.114 0.000 0.806 130 E CB -0.140 29.519 29.700 -0.069 0.000 0.750 130 E HN 0.239 nan 8.360 nan 0.000 0.458 131 L N 0.694 121.769 121.223 -0.247 0.000 2.083 131 L HA -0.180 4.160 4.340 0.001 0.000 0.209 131 L C 2.437 179.123 176.870 -0.308 0.000 1.083 131 L CA 0.795 55.517 54.840 -0.197 0.000 0.752 131 L CB -0.376 41.512 42.059 -0.286 0.000 0.899 131 L HN 0.169 nan 8.230 nan 0.000 0.433 132 L N 0.005 120.964 121.223 -0.440 0.000 2.046 132 L HA -0.249 4.091 4.340 0.001 0.000 0.208 132 L C 2.740 179.534 176.870 -0.127 0.000 1.077 132 L CA 1.411 56.025 54.840 -0.377 0.000 0.747 132 L CB -0.454 41.458 42.059 -0.245 0.000 0.896 132 L HN 0.256 nan 8.230 nan 0.000 0.432 133 K N 0.049 120.390 120.400 -0.098 0.000 2.032 133 K HA -0.178 4.143 4.320 0.001 0.000 0.209 133 K C 1.961 178.462 176.600 -0.164 0.000 1.048 133 K CA 1.641 57.879 56.287 -0.081 0.000 0.927 133 K CB -0.046 32.399 32.500 -0.092 0.000 0.712 133 K HN 0.078 nan 8.250 nan 0.000 0.441 134 V N 1.238 121.028 119.914 -0.208 0.000 2.343 134 V HA -0.225 3.895 4.120 0.001 0.000 0.247 134 V C 2.075 177.976 176.094 -0.323 0.000 1.051 134 V CA 1.900 64.014 62.300 -0.310 0.000 1.036 134 V CB -0.706 30.859 31.823 -0.431 0.000 0.654 134 V HN 0.370 nan 8.190 nan 0.000 0.451 135 F N 0.167 119.817 119.950 -0.500 0.000 2.046 135 F HA -0.201 4.327 4.527 0.001 0.000 0.297 135 F C 2.068 177.631 175.800 -0.395 0.000 1.123 135 F CA 1.621 59.234 58.000 -0.644 0.000 1.199 135 F CB -0.631 37.553 39.000 -1.360 0.000 0.972 135 F HN 0.163 nan 8.300 nan 0.000 0.474 136 W N 1.003 121.963 121.300 -0.566 0.000 2.358 136 W HA -0.119 4.542 4.660 0.001 0.000 0.303 136 W C 2.461 178.493 176.519 -0.811 0.000 1.208 136 W CA 1.383 58.181 57.345 -0.911 0.000 1.274 136 W CB -0.498 28.220 29.460 -1.237 0.000 1.138 136 W HN 0.073 nan 8.180 nan 0.000 0.515 137 E N -0.270 119.724 120.200 -0.344 0.000 2.208 137 E HA -0.120 4.231 4.350 0.001 0.000 0.193 137 E C 1.344 177.821 176.600 -0.205 0.000 0.988 137 E CA 0.698 56.958 56.400 -0.233 0.000 0.828 137 E CB -0.324 29.261 29.700 -0.191 0.000 0.763 137 E HN 0.354 nan 8.360 nan 0.000 0.478 138 N N 0.855 119.421 118.700 -0.223 0.000 2.322 138 N HA -0.016 4.725 4.740 0.001 0.000 0.194 138 N C -0.200 175.258 175.510 -0.087 0.000 1.126 138 N CA 0.344 53.287 53.050 -0.179 0.000 0.845 138 N CB 0.412 38.752 38.487 -0.244 0.000 0.976 138 N HN 0.332 nan 8.380 nan 0.000 0.475 139 H N -1.907 116.986 119.070 -0.294 0.000 3.014 139 H HA 0.220 4.777 4.556 0.001 0.000 0.337 139 H C -1.894 173.314 175.328 -0.200 0.000 1.320 139 H CA -0.660 55.244 56.048 -0.241 0.000 1.128 139 H CB 0.840 30.448 29.762 -0.257 0.000 1.862 139 H HN -0.245 nan 8.280 nan 0.000 0.536 140 D N 2.539 122.715 120.400 -0.373 0.000 2.380 140 D HA 0.217 4.857 4.640 0.001 0.000 0.230 140 D C -1.926 174.163 176.300 -0.351 0.000 1.154 140 D CA -2.244 51.548 54.000 -0.346 0.000 0.859 140 D CB 1.375 42.086 40.800 -0.148 0.000 1.045 140 D HN 0.323 nan 8.370 nan 0.000 0.495 141 P HA 0.096 nan 4.420 nan 0.000 0.253 141 P C 0.453 177.793 177.300 0.067 0.000 1.459 141 P CA 0.159 63.206 63.100 -0.088 0.000 0.908 141 P CB -0.170 31.639 31.700 0.181 0.000 1.470 142 T N -5.312 109.255 114.554 0.022 0.000 3.145 142 T HA 0.178 4.528 4.350 0.001 0.000 0.281 142 T C 1.055 175.799 174.700 0.074 0.000 1.003 142 T CA -0.036 62.103 62.100 0.065 0.000 0.901 142 T CB -0.342 68.569 68.868 0.070 0.000 1.112 142 T HN 0.001 nan 8.240 nan 0.000 0.535 143 Q N 1.099 120.940 119.800 0.067 0.000 2.360 143 Q HA 0.409 4.750 4.340 0.001 0.000 0.202 143 Q C 1.581 177.629 176.000 0.081 0.000 0.915 143 Q CA 0.047 55.892 55.803 0.069 0.000 0.943 143 Q CB 0.342 29.111 28.738 0.051 0.000 1.064 143 Q HN 0.715 nan 8.270 nan 0.000 0.511 144 G N 2.143 110.998 108.800 0.092 0.000 2.556 144 G HA2 -0.319 3.641 3.960 0.001 0.000 0.283 144 G HA3 -0.319 3.641 3.960 0.001 0.000 0.283 144 G C 0.246 175.206 174.900 0.100 0.000 1.177 144 G CA 0.050 45.206 45.100 0.094 0.000 0.978 144 G HN 0.261 nan 8.290 nan 0.000 0.554 145 M N 2.257 121.914 119.600 0.096 0.000 3.742 145 M HA 0.447 4.928 4.480 0.001 0.000 0.197 145 M C 0.752 177.129 176.300 0.129 0.000 1.417 145 M CA 0.539 55.901 55.300 0.103 0.000 1.653 145 M CB -1.037 31.615 32.600 0.087 0.000 1.079 145 M HN 0.629 nan 8.290 nan 0.000 0.558 146 R N 0.808 121.377 120.500 0.116 0.000 2.753 146 R HA 0.368 4.708 4.340 0.001 0.000 0.272 146 R C -1.929 174.390 176.300 0.031 0.000 1.034 146 R CA -0.488 55.649 56.100 0.062 0.000 0.869 146 R CB 1.403 31.719 30.300 0.027 0.000 1.264 146 R HN 0.188 nan 8.270 nan 0.000 0.481 147 Q N 1.606 121.364 119.800 -0.071 0.000 2.483 147 Q HA 0.440 4.780 4.340 0.001 0.000 0.245 147 Q C -0.067 175.836 176.000 -0.161 0.000 0.902 147 Q CA 0.729 56.493 55.803 -0.064 0.000 0.767 147 Q CB 1.585 30.322 28.738 -0.001 0.000 1.341 147 Q HN 1.002 nan 8.270 nan 0.000 0.453 148 G N 3.603 112.333 108.800 -0.117 0.000 2.556 148 G HA2 -0.368 3.593 3.960 0.001 0.000 0.283 148 G HA3 -0.368 3.593 3.960 0.001 0.000 0.283 148 G C 0.415 175.178 174.900 -0.229 0.000 1.177 148 G CA 0.251 45.281 45.100 -0.117 0.000 0.978 148 G HN 0.604 nan 8.290 nan 0.000 0.554 149 N N 2.340 120.923 118.700 -0.194 0.000 2.336 149 N HA 0.132 4.872 4.740 0.001 0.000 0.189 149 N C -0.288 174.939 175.510 -0.471 0.000 1.113 149 N CA 0.574 53.478 53.050 -0.244 0.000 0.858 149 N CB 0.168 38.641 38.487 -0.023 0.000 0.970 149 N HN 0.486 nan 8.380 nan 0.000 0.471 150 D N 1.118 121.174 120.400 -0.574 0.000 2.347 150 D HA 0.108 4.749 4.640 0.001 0.000 0.235 150 D C 0.006 175.913 176.300 -0.655 0.000 1.149 150 D CA 0.085 53.596 54.000 -0.815 0.000 0.850 150 D CB 0.779 40.708 40.800 -1.451 0.000 1.061 150 D HN 0.169 nan 8.370 nan 0.000 0.487 151 H N 0.912 119.935 119.070 -0.078 0.000 2.458 151 H HA 0.600 5.156 4.556 0.001 0.000 0.330 151 H C 0.971 176.468 175.328 0.282 0.000 1.111 151 H CA -0.606 55.512 56.048 0.117 0.000 1.245 151 H CB 2.026 31.817 29.762 0.048 0.000 1.456 151 H HN 0.645 nan 8.280 nan 0.000 0.488 152 G N 0.498 109.493 108.800 0.325 0.000 2.334 152 G HA2 -0.169 3.791 3.960 0.001 0.000 0.566 152 G HA3 -0.169 3.791 3.960 0.001 0.000 0.566 152 G C 0.603 175.545 174.900 0.070 0.000 1.413 152 G CA -0.184 45.008 45.100 0.154 0.000 0.993 152 G HN 0.542 nan 8.290 nan 0.000 0.642 153 S N -0.404 115.292 115.700 -0.006 0.000 2.500 153 S HA -0.164 4.307 4.470 0.001 0.000 0.239 153 S C 1.910 176.461 174.600 -0.081 0.000 0.989 153 S CA 1.854 60.044 58.200 -0.016 0.000 0.951 153 S CB -0.105 63.085 63.200 -0.017 0.000 0.759 153 S HN 1.160 nan 8.310 nan 0.000 0.523 154 Q N 0.273 119.923 119.800 -0.250 0.000 2.472 154 Q HA -0.018 4.322 4.340 0.001 0.000 0.208 154 Q C 0.363 176.061 176.000 -0.503 0.000 0.958 154 Q CA 0.779 56.333 55.803 -0.414 0.000 0.932 154 Q CB -0.604 27.765 28.738 -0.615 0.000 1.007 154 Q HN 0.823 nan 8.270 nan 0.000 0.508 155 Y N 1.647 121.920 120.300 -0.046 0.000 2.584 155 Y HA 0.258 4.809 4.550 0.001 0.000 0.254 155 Y C 0.627 176.527 175.900 -0.000 0.000 1.177 155 Y CA -1.048 57.020 58.100 -0.052 0.000 1.216 155 Y CB 0.551 38.963 38.460 -0.080 0.000 1.172 155 Y HN 0.100 nan 8.280 nan 0.000 0.529 156 R N 0.216 120.786 120.500 0.117 0.000 2.738 156 R HA 0.255 4.595 4.340 0.001 0.000 0.268 156 R C 0.316 176.692 176.300 0.127 0.000 1.062 156 R CA -0.271 55.903 56.100 0.124 0.000 1.158 156 R CB 0.687 31.050 30.300 0.106 0.000 1.046 156 R HN 0.021 nan 8.270 nan 0.000 0.493 157 S N 0.387 116.183 115.700 0.160 0.000 2.564 157 S HA 0.515 4.985 4.470 0.001 0.000 0.278 157 S C -0.666 174.016 174.600 0.136 0.000 1.333 157 S CA 0.190 58.505 58.200 0.193 0.000 1.048 157 S CB 0.498 63.904 63.200 0.343 0.000 0.900 157 S HN 0.790 nan 8.310 nan 0.000 0.505 158 A N 4.153 127.022 122.820 0.080 0.000 2.608 158 A HA 0.750 5.070 4.320 0.001 0.000 0.292 158 A C -1.540 175.767 177.584 -0.461 0.000 1.066 158 A CA -0.719 51.176 52.037 -0.236 0.000 0.676 158 A CB 1.032 19.733 19.000 -0.498 0.000 1.277 158 A HN 0.783 nan 8.150 nan 0.000 0.413 159 I N 0.688 120.851 120.570 -0.679 0.000 2.548 159 I HA 0.328 4.498 4.170 0.001 0.000 0.287 159 I C -1.728 174.027 176.117 -0.604 0.000 1.103 159 I CA -0.126 60.804 61.300 -0.615 0.000 1.049 159 I CB 2.031 39.786 38.000 -0.408 0.000 1.232 159 I HN 0.682 nan 8.210 nan 0.000 0.429 160 Y N 6.232 126.435 120.300 -0.162 0.000 2.842 160 Y HA 0.356 4.907 4.550 0.001 0.000 0.334 160 Y C -2.295 173.533 175.900 -0.120 0.000 1.019 160 Y CA -2.532 55.511 58.100 -0.095 0.000 1.258 160 Y CB 0.901 39.321 38.460 -0.067 0.000 1.106 160 Y HN 0.309 nan 8.280 nan 0.000 0.545 161 P HA -0.011 nan 4.420 nan 0.000 0.268 161 P C 0.908 178.191 177.300 -0.028 0.000 1.205 161 P CA 0.171 63.267 63.100 -0.007 0.000 0.771 161 P CB 1.138 32.853 31.700 0.025 0.000 0.858 162 T N -2.089 112.415 114.554 -0.084 0.000 3.022 162 T HA 0.185 4.536 4.350 0.001 0.000 0.250 162 T C 0.549 175.127 174.700 -0.204 0.000 1.060 162 T CA 0.261 62.286 62.100 -0.125 0.000 1.013 162 T CB -0.217 68.571 68.868 -0.134 0.000 0.982 162 T HN 0.490 nan 8.240 nan 0.000 0.508 163 S N -0.695 114.826 115.700 -0.299 0.000 2.595 163 S HA 0.798 5.268 4.470 0.001 0.000 0.281 163 S C 1.308 175.783 174.600 -0.207 0.000 1.117 163 S CA -0.367 57.637 58.200 -0.327 0.000 0.873 163 S CB 1.424 64.273 63.200 -0.585 0.000 1.108 163 S HN 0.247 nan 8.310 nan 0.000 0.477 164 A N 1.084 123.819 122.820 -0.142 0.000 1.933 164 A HA -0.040 4.280 4.320 0.001 0.000 0.218 164 A C 1.868 179.424 177.584 -0.047 0.000 1.175 164 A CA 1.734 53.730 52.037 -0.069 0.000 0.628 164 A CB -1.097 17.874 19.000 -0.049 0.000 0.814 164 A HN 0.938 nan 8.150 nan 0.000 0.444 165 E N -1.053 119.098 120.200 -0.082 0.000 2.106 165 E HA -0.182 4.169 4.350 0.001 0.000 0.192 165 E C 1.802 178.449 176.600 0.077 0.000 0.984 165 E CA 1.139 57.537 56.400 -0.002 0.000 0.806 165 E CB -0.326 29.370 29.700 -0.007 0.000 0.750 165 E HN 0.844 nan 8.360 nan 0.000 0.458 166 H N -0.230 118.706 119.070 -0.222 0.000 2.389 166 H HA -0.081 4.475 4.556 0.001 0.000 0.299 166 H C 2.295 177.582 175.328 -0.069 0.000 1.081 166 H CA 0.747 56.522 56.048 -0.455 0.000 1.345 166 H CB 0.272 29.434 29.762 -1.000 0.000 1.393 166 H HN -0.011 nan 8.280 nan 0.000 0.520 167 V N 0.388 120.351 119.914 0.080 0.000 2.255 167 V HA -0.232 3.889 4.120 0.001 0.000 0.247 167 V C 2.727 178.907 176.094 0.145 0.000 1.051 167 V CA 1.983 64.348 62.300 0.108 0.000 1.018 167 V CB -0.965 30.894 31.823 0.060 0.000 0.641 167 V HN 0.623 nan 8.190 nan 0.000 0.445 168 G N -0.560 108.312 108.800 0.120 0.000 2.440 168 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 168 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 168 G C 1.775 176.777 174.900 0.170 0.000 1.154 168 G CA 1.190 46.363 45.100 0.123 0.000 0.767 168 G HN 0.631 nan 8.290 nan 0.000 0.552 169 A N 1.151 124.112 122.820 0.235 0.000 1.902 169 A HA 0.238 4.558 4.320 0.001 0.000 0.217 169 A C 2.844 180.614 177.584 0.310 0.000 1.181 169 A CA 2.409 54.626 52.037 0.299 0.000 0.623 169 A CB -0.864 18.411 19.000 0.458 0.000 0.818 169 A HN 0.831 nan 8.150 nan 0.000 0.443 170 A N -0.190 122.860 122.820 0.384 0.000 1.858 170 A HA -0.061 4.260 4.320 0.001 0.000 0.216 170 A C 2.189 179.953 177.584 0.299 0.000 1.190 170 A CA 1.538 53.781 52.037 0.343 0.000 0.617 170 A CB -0.703 18.486 19.000 0.315 0.000 0.827 170 A HN 0.472 nan 8.150 nan 0.000 0.443 171 L N -0.463 120.896 121.223 0.227 0.000 2.042 171 L HA -0.236 4.105 4.340 0.001 0.000 0.210 171 L C 2.688 179.651 176.870 0.155 0.000 1.076 171 L CA 2.071 57.021 54.840 0.183 0.000 0.749 171 L CB -0.467 41.675 42.059 0.137 0.000 0.893 171 L HN 0.547 nan 8.230 nan 0.000 0.432 172 K N 0.408 120.894 120.400 0.144 0.000 2.057 172 K HA -0.190 4.130 4.320 0.001 0.000 0.206 172 K C 2.345 178.995 176.600 0.083 0.000 1.050 172 K CA 1.766 58.114 56.287 0.101 0.000 0.935 172 K CB -0.080 32.477 32.500 0.094 0.000 0.715 172 K HN 0.336 nan 8.250 nan 0.000 0.439 173 S N 0.768 116.550 115.700 0.137 0.000 2.399 173 S HA -0.179 4.292 4.470 0.001 0.000 0.231 173 S C 2.021 176.576 174.600 -0.075 0.000 1.022 173 S CA 1.270 59.526 58.200 0.093 0.000 0.983 173 S CB -0.247 63.139 63.200 0.310 0.000 0.803 173 S HN 0.388 nan 8.310 nan 0.000 0.480 174 K N 1.222 121.691 120.400 0.115 0.000 2.026 174 K HA -0.126 4.195 4.320 0.001 0.000 0.208 174 K C 2.227 178.747 176.600 -0.134 0.000 1.048 174 K CA 1.587 57.864 56.287 -0.017 0.000 0.929 174 K CB -0.297 32.357 32.500 0.258 0.000 0.713 174 K HN 0.530 nan 8.250 nan 0.000 0.439 175 E N 0.394 120.577 120.200 -0.029 0.000 2.085 175 E HA -0.195 4.155 4.350 0.001 0.000 0.194 175 E C 1.729 178.280 176.600 -0.081 0.000 0.994 175 E CA 1.563 57.942 56.400 -0.035 0.000 0.801 175 E CB -0.004 29.701 29.700 0.008 0.000 0.743 175 E HN 0.372 nan 8.360 nan 0.000 0.453 176 D N -0.257 120.091 120.400 -0.086 0.000 2.097 176 D HA -0.159 4.481 4.640 0.001 0.000 0.197 176 D C 1.710 177.928 176.300 -0.136 0.000 0.984 176 D CA 0.882 54.829 54.000 -0.088 0.000 0.826 176 D CB -0.384 40.382 40.800 -0.056 0.000 0.973 176 D HN 0.170 nan 8.370 nan 0.000 0.460 177 Y N 1.322 121.338 120.300 -0.473 0.000 2.242 177 Y HA -0.186 4.365 4.550 0.001 0.000 0.291 177 Y C 2.384 178.039 175.900 -0.409 0.000 1.137 177 Y CA 1.302 59.053 58.100 -0.582 0.000 1.181 177 Y CB -0.330 37.432 38.460 -1.164 0.000 0.989 177 Y HN -0.102 nan 8.280 nan 0.000 0.527 178 Q N 0.800 120.410 119.800 -0.317 0.000 2.135 178 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 178 Q C 2.271 178.155 176.000 -0.193 0.000 0.981 178 Q CA 2.110 57.767 55.803 -0.242 0.000 0.856 178 Q CB -0.278 28.383 28.738 -0.128 0.000 0.902 178 Q HN 0.420 nan 8.270 nan 0.000 0.425 179 K N -0.645 119.660 120.400 -0.158 0.000 2.002 179 K HA -0.136 4.185 4.320 0.001 0.000 0.209 179 K C 1.883 178.419 176.600 -0.105 0.000 1.048 179 K CA 1.811 58.037 56.287 -0.103 0.000 0.930 179 K CB -0.172 32.285 32.500 -0.072 0.000 0.714 179 K HN 0.304 nan 8.250 nan 0.000 0.438 180 V N -0.665 119.151 119.914 -0.163 0.000 2.667 180 V HA -0.137 3.983 4.120 0.001 0.000 0.252 180 V C 2.100 178.113 176.094 -0.136 0.000 1.065 180 V CA 1.190 63.420 62.300 -0.117 0.000 1.083 180 V CB -0.619 31.111 31.823 -0.156 0.000 0.692 180 V HN 0.200 nan 8.190 nan 0.000 0.468 181 L N 0.451 121.468 121.223 -0.344 0.000 2.056 181 L HA -0.086 4.255 4.340 0.001 0.000 0.207 181 L C 2.902 179.826 176.870 0.091 0.000 1.078 181 L CA 1.797 56.504 54.840 -0.222 0.000 0.749 181 L CB -0.671 41.142 42.059 -0.409 0.000 0.901 181 L HN 0.311 nan 8.230 nan 0.000 0.433 182 S N -0.362 115.333 115.700 -0.008 0.000 2.368 182 S HA -0.211 4.260 4.470 0.001 0.000 0.225 182 S C 1.813 176.428 174.600 0.026 0.000 1.030 182 S CA 1.313 59.523 58.200 0.016 0.000 0.999 182 S CB -0.175 63.013 63.200 -0.020 0.000 0.844 182 S HN 0.421 nan 8.310 nan 0.000 0.459 183 E N -0.209 120.011 120.200 0.034 0.000 2.268 183 E HA -0.096 4.254 4.350 0.001 0.000 0.195 183 E C 1.186 177.780 176.600 -0.010 0.000 0.995 183 E CA 0.673 57.083 56.400 0.015 0.000 0.836 183 E CB -0.029 29.697 29.700 0.044 0.000 0.763 183 E HN 0.600 nan 8.360 nan 0.000 0.491 184 H N -1.409 117.669 119.070 0.013 0.000 2.529 184 H HA 0.138 4.695 4.556 0.001 0.000 0.277 184 H C 1.059 176.334 175.328 -0.088 0.000 1.004 184 H CA 0.518 56.588 56.048 0.037 0.000 1.167 184 H CB 1.159 31.029 29.762 0.179 0.000 1.445 184 H HN 0.326 nan 8.280 nan 0.000 0.554 185 G N 0.737 109.518 108.800 -0.032 0.000 2.176 185 G HA2 -0.248 3.713 3.960 0.001 0.000 0.232 185 G HA3 -0.248 3.713 3.960 0.001 0.000 0.232 185 G C -0.069 174.648 174.900 -0.305 0.000 0.986 185 G CA -0.244 44.739 45.100 -0.193 0.000 0.643 185 G HN 0.174 nan 8.290 nan 0.000 0.522 186 F N 0.717 120.644 119.950 -0.038 0.000 2.362 186 F HA 0.634 5.161 4.527 0.001 0.000 0.311 186 F C 1.573 177.340 175.800 -0.054 0.000 1.161 186 F CA 0.538 58.505 58.000 -0.055 0.000 1.085 186 F CB 0.630 39.574 39.000 -0.093 0.000 1.311 186 F HN 0.149 nan 8.300 nan 0.000 0.524 187 G N -0.115 108.795 108.800 0.184 0.000 2.630 187 G HA2 0.412 4.373 3.960 0.001 0.000 0.223 187 G HA3 0.412 4.373 3.960 0.001 0.000 0.223 187 G C -1.256 173.686 174.900 0.070 0.000 1.434 187 G CA -0.740 44.412 45.100 0.088 0.000 1.057 187 G HN 0.498 nan 8.290 nan 0.000 0.570 188 L N 0.276 121.531 121.223 0.054 0.000 2.410 188 L HA 0.314 4.654 4.340 0.001 0.000 0.273 188 L C 0.395 177.303 176.870 0.064 0.000 1.152 188 L CA -0.102 54.766 54.840 0.047 0.000 0.855 188 L CB 0.553 42.641 42.059 0.048 0.000 1.129 188 L HN 0.244 nan 8.230 nan 0.000 0.463 189 I N 3.627 124.237 120.570 0.066 0.000 2.556 189 I HA -0.010 4.160 4.170 0.001 0.000 0.284 189 I C 1.234 177.440 176.117 0.148 0.000 1.114 189 I CA 0.316 61.689 61.300 0.123 0.000 1.418 189 I CB 0.994 39.086 38.000 0.153 0.000 1.394 189 I HN 0.790 nan 8.210 nan 0.000 0.552 190 T N -0.127 114.525 114.554 0.163 0.000 3.086 190 T HA 0.051 4.402 4.350 0.001 0.000 0.250 190 T C 0.791 175.600 174.700 0.182 0.000 1.074 190 T CA -0.311 61.879 62.100 0.150 0.000 0.988 190 T CB -0.378 68.564 68.868 0.123 0.000 0.988 190 T HN 0.549 nan 8.240 nan 0.000 0.530 191 T N 3.893 118.598 114.554 0.253 0.000 2.923 191 T HA 0.065 4.416 4.350 0.001 0.000 0.304 191 T C -0.140 174.669 174.700 0.183 0.000 1.044 191 T CA 0.191 62.446 62.100 0.257 0.000 1.141 191 T CB 0.227 69.333 68.868 0.398 0.000 1.023 191 T HN 0.374 nan 8.240 nan 0.000 0.533 192 D N 2.800 123.272 120.400 0.119 0.000 2.347 192 D HA 0.269 4.910 4.640 0.001 0.000 0.235 192 D C -0.519 175.797 176.300 0.028 0.000 1.149 192 D CA -0.503 53.559 54.000 0.104 0.000 0.850 192 D CB 0.079 40.963 40.800 0.140 0.000 1.061 192 D HN 0.402 nan 8.370 nan 0.000 0.487 193 I N 4.723 125.347 120.570 0.091 0.000 2.382 193 I HA 0.438 4.608 4.170 0.001 0.000 0.285 193 I C 0.368 176.577 176.117 0.153 0.000 1.007 193 I CA -0.642 60.700 61.300 0.070 0.000 1.142 193 I CB 1.011 39.072 38.000 0.102 0.000 1.289 193 I HN 0.145 nan 8.210 nan 0.000 0.453 194 R N 3.997 124.647 120.500 0.252 0.000 2.774 194 R HA 0.594 4.934 4.340 0.001 0.000 0.272 194 R C -1.218 175.222 176.300 0.234 0.000 1.000 194 R CA -1.018 55.224 56.100 0.237 0.000 0.906 194 R CB 2.612 33.054 30.300 0.236 0.000 1.227 194 R HN 0.402 nan 8.270 nan 0.000 0.468 195 E N -0.710 119.563 120.200 0.122 0.000 2.259 195 E HA 0.490 4.841 4.350 0.001 0.000 0.257 195 E C 0.396 177.014 176.600 0.030 0.000 0.998 195 E CA 0.009 56.454 56.400 0.075 0.000 0.866 195 E CB 1.221 30.947 29.700 0.043 0.000 1.220 195 E HN 0.742 nan 8.360 nan 0.000 0.415 196 G N 0.450 109.252 108.800 0.002 0.000 2.160 196 G HA2 -0.244 3.716 3.960 0.001 0.000 0.251 196 G HA3 -0.244 3.716 3.960 0.001 0.000 0.251 196 G C -0.430 174.442 174.900 -0.047 0.000 1.008 196 G CA -0.058 45.032 45.100 -0.017 0.000 0.724 196 G HN 0.158 nan 8.290 nan 0.000 0.514 197 Q N 0.651 120.397 119.800 -0.090 0.000 2.243 197 Q HA 0.505 4.846 4.340 0.001 0.000 0.252 197 Q C 0.368 176.290 176.000 -0.131 0.000 0.909 197 Q CA 0.065 55.758 55.803 -0.182 0.000 0.922 197 Q CB 1.315 29.762 28.738 -0.486 0.000 1.215 197 Q HN 0.269 nan 8.270 nan 0.000 0.427 198 T N 2.748 117.222 114.554 -0.134 0.000 2.856 198 T HA 0.337 4.688 4.350 0.001 0.000 0.292 198 T C -0.392 174.136 174.700 -0.286 0.000 0.980 198 T CA -0.328 61.641 62.100 -0.217 0.000 1.091 198 T CB 0.202 68.876 68.868 -0.324 0.000 0.936 198 T HN 0.343 nan 8.240 nan 0.000 0.503 199 F N 4.240 123.968 119.950 -0.370 0.000 2.391 199 F HA 0.496 5.023 4.527 0.001 0.000 0.359 199 F C -1.199 174.391 175.800 -0.349 0.000 1.122 199 F CA -1.191 56.633 58.000 -0.293 0.000 1.120 199 F CB 0.254 39.126 39.000 -0.213 0.000 1.142 199 F HN 0.506 nan 8.300 nan 0.000 0.483 200 Y N 5.487 125.412 120.300 -0.624 0.000 2.341 200 Y HA 0.350 4.901 4.550 0.001 0.000 0.337 200 Y C -0.586 174.881 175.900 -0.721 0.000 1.014 200 Y CA -0.806 57.061 58.100 -0.388 0.000 1.111 200 Y CB 0.732 39.127 38.460 -0.109 0.000 1.194 200 Y HN 0.462 nan 8.280 nan 0.000 0.462 201 Y N 1.719 121.805 120.300 -0.357 0.000 2.480 201 Y HA 0.333 4.883 4.550 0.001 0.000 0.338 201 Y C 0.702 176.521 175.900 -0.135 0.000 1.220 201 Y CA -0.164 57.764 58.100 -0.287 0.000 1.430 201 Y CB 0.461 38.943 38.460 0.036 0.000 1.311 201 Y HN 0.676 nan 8.280 nan 0.000 0.575 202 A N 2.192 124.947 122.820 -0.108 0.000 2.252 202 A HA 0.461 4.782 4.320 0.001 0.000 0.305 202 A C -0.165 177.601 177.584 0.303 0.000 1.097 202 A CA -0.901 51.160 52.037 0.040 0.000 0.849 202 A CB 0.192 19.050 19.000 -0.236 0.000 1.142 202 A HN 0.758 nan 8.150 nan 0.000 0.499 203 E N -0.191 120.286 120.200 0.463 0.000 2.485 203 E HA -0.005 4.346 4.350 0.001 0.000 0.266 203 E C 0.504 177.278 176.600 0.290 0.000 1.090 203 E CA 0.913 57.542 56.400 0.381 0.000 0.987 203 E CB 0.315 30.272 29.700 0.428 0.000 0.974 203 E HN 0.730 nan 8.360 nan 0.000 0.455 204 D N 0.677 121.197 120.400 0.201 0.000 2.149 204 D HA -0.263 4.378 4.640 0.001 0.000 0.198 204 D C 1.471 177.820 176.300 0.082 0.000 0.990 204 D CA 1.183 55.260 54.000 0.128 0.000 0.839 204 D CB -0.130 40.722 40.800 0.087 0.000 0.948 204 D HN 0.608 nan 8.370 nan 0.000 0.460 205 Y N 0.631 120.907 120.300 -0.040 0.000 2.132 205 Y HA -0.317 4.233 4.550 0.001 0.000 0.280 205 Y C 2.131 177.919 175.900 -0.187 0.000 1.193 205 Y CA 2.243 60.243 58.100 -0.166 0.000 1.157 205 Y CB -0.492 37.812 38.460 -0.261 0.000 0.966 205 Y HN 0.272 nan 8.280 nan 0.000 0.511 206 H N -0.203 118.925 119.070 0.096 0.000 2.502 206 H HA 0.016 4.572 4.556 0.001 0.000 0.283 206 H C 0.374 175.673 175.328 -0.049 0.000 1.015 206 H CA 0.809 56.901 56.048 0.073 0.000 1.298 206 H CB -0.066 29.773 29.762 0.129 0.000 1.411 206 H HN 0.357 nan 8.280 nan 0.000 0.556 207 Q N 1.552 121.362 119.800 0.016 0.000 2.289 207 Q HA -0.008 4.332 4.340 0.001 0.000 0.273 207 Q C 0.299 176.224 176.000 -0.126 0.000 1.029 207 Q CA 0.104 55.889 55.803 -0.030 0.000 0.896 207 Q CB 0.582 29.323 28.738 0.005 0.000 1.182 207 Q HN 0.301 nan 8.270 nan 0.000 0.385 208 Q N 0.439 120.203 119.800 -0.060 0.000 2.453 208 Q HA -0.282 4.059 4.340 0.001 0.000 0.294 208 Q C 0.194 176.090 176.000 -0.175 0.000 1.295 208 Q CA 0.715 56.415 55.803 -0.172 0.000 0.853 208 Q CB -2.412 25.935 28.738 -0.652 0.000 1.193 208 Q HN 0.731 nan 8.270 nan 0.000 0.461 209 Y N 0.305 120.501 120.300 -0.174 0.000 2.069 209 Y HA -0.288 4.263 4.550 0.001 0.000 0.278 209 Y C 1.415 177.144 175.900 -0.284 0.000 1.175 209 Y CA 2.552 60.406 58.100 -0.410 0.000 1.134 209 Y CB -0.035 38.005 38.460 -0.699 0.000 0.965 209 Y HN 0.446 nan 8.280 nan 0.000 0.498 210 L N -0.739 120.597 121.223 0.188 0.000 2.552 210 L HA -0.092 4.249 4.340 0.001 0.000 0.227 210 L C 2.517 179.479 176.870 0.154 0.000 1.146 210 L CA 1.014 55.969 54.840 0.192 0.000 0.858 210 L CB -0.468 41.776 42.059 0.309 0.000 0.969 210 L HN 0.217 nan 8.230 nan 0.000 0.451 211 S N 0.137 115.845 115.700 0.013 0.000 2.421 211 S HA -0.069 4.401 4.470 0.001 0.000 0.224 211 S C 1.942 176.426 174.600 -0.194 0.000 1.035 211 S CA 0.656 58.804 58.200 -0.087 0.000 0.953 211 S CB 0.202 63.209 63.200 -0.322 0.000 0.810 211 S HN 0.334 nan 8.310 nan 0.000 0.497 212 K N 0.588 120.679 120.400 -0.516 0.000 2.057 212 K HA 0.025 4.346 4.320 0.001 0.000 0.206 212 K C 0.259 176.633 176.600 -0.377 0.000 1.050 212 K CA 1.318 57.254 56.287 -0.586 0.000 0.935 212 K CB -0.030 31.991 32.500 -0.800 0.000 0.715 212 K HN 0.272 nan 8.250 nan 0.000 0.439 213 D N -0.305 119.841 120.400 -0.422 0.000 2.412 213 D HA 0.154 4.794 4.640 0.001 0.000 0.276 213 D C -2.196 174.010 176.300 -0.156 0.000 1.196 213 D CA -2.533 51.279 54.000 -0.314 0.000 0.905 213 D CB 1.175 41.692 40.800 -0.472 0.000 1.081 213 D HN -0.208 nan 8.370 nan 0.000 0.502 214 P HA -0.107 nan 4.420 nan 0.000 0.217 214 P C 0.323 177.639 177.300 0.026 0.000 1.148 214 P CA 1.035 64.140 63.100 0.009 0.000 0.828 214 P CB 0.347 32.058 31.700 0.018 0.000 0.783 215 D N -0.889 119.517 120.400 0.010 0.000 2.342 215 D HA 0.127 4.768 4.640 0.001 0.000 0.221 215 D C 1.318 177.662 176.300 0.074 0.000 1.101 215 D CA 0.173 54.195 54.000 0.037 0.000 0.837 215 D CB 0.006 40.823 40.800 0.028 0.000 0.938 215 D HN 0.112 nan 8.370 nan 0.000 0.508 216 G N 0.154 109.002 108.800 0.080 0.000 2.653 216 G HA2 0.004 3.965 3.960 0.001 0.000 0.265 216 G HA3 0.004 3.965 3.960 0.001 0.000 0.265 216 G C -0.512 174.567 174.900 0.297 0.000 1.237 216 G CA -0.469 44.747 45.100 0.194 0.000 0.946 216 G HN 0.125 nan 8.290 nan 0.000 0.522 217 Y N -0.158 120.340 120.300 0.329 0.000 2.729 217 Y HA 0.179 4.730 4.550 0.001 0.000 0.331 217 Y C 1.316 177.442 175.900 0.377 0.000 1.208 217 Y CA -0.304 58.010 58.100 0.357 0.000 1.521 217 Y CB 0.316 39.078 38.460 0.503 0.000 1.233 217 Y HN 0.504 nan 8.280 nan 0.000 0.539 218 C N 4.489 123.554 119.300 -0.392 0.000 3.115 218 C HA 0.759 5.219 4.460 0.001 0.000 0.277 218 C C 1.041 175.721 174.990 -0.518 0.000 1.460 218 C CA -0.251 58.587 59.018 -0.301 0.000 1.789 218 C CB -1.169 26.510 27.740 -0.102 0.000 2.674 218 C HN 1.421 nan 8.230 nan 0.000 0.582 219 G N 1.801 109.921 108.800 -1.135 0.000 2.645 219 G HA2 -0.217 3.744 3.960 0.001 0.000 0.246 219 G HA3 -0.217 3.744 3.960 0.001 0.000 0.246 219 G C 0.003 174.733 174.900 -0.283 0.000 1.322 219 G CA 0.232 44.955 45.100 -0.628 0.000 0.898 219 G HN 0.688 nan 8.290 nan 0.000 0.573 220 L N 1.708 122.841 121.223 -0.151 0.000 2.693 220 L HA 0.502 4.843 4.340 0.001 0.000 0.235 220 L C 1.717 178.538 176.870 -0.082 0.000 1.127 220 L CA 0.684 55.470 54.840 -0.089 0.000 0.914 220 L CB -0.520 41.510 42.059 -0.048 0.000 1.193 220 L HN 2.080 nan 8.230 nan 0.000 0.502 221 G N 0.102 108.845 108.800 -0.095 0.000 2.741 221 G HA2 -0.153 3.807 3.960 0.001 0.000 0.222 221 G HA3 -0.153 3.807 3.960 0.001 0.000 0.222 221 G C 0.178 175.025 174.900 -0.089 0.000 1.364 221 G CA -0.549 44.495 45.100 -0.094 0.000 0.866 221 G HN 0.370 nan 8.290 nan 0.000 0.555 222 G N -2.255 106.479 108.800 -0.110 0.000 2.510 222 G HA2 0.621 4.581 3.960 0.001 0.000 0.280 222 G HA3 0.621 4.581 3.960 0.001 0.000 0.280 222 G C 1.496 176.317 174.900 -0.132 0.000 1.386 222 G CA 1.316 46.330 45.100 -0.143 0.000 1.047 222 G HN 1.972 nan 8.290 nan 0.000 0.527 223 T N -4.103 110.334 114.554 -0.195 0.000 3.067 223 T HA 0.325 4.675 4.350 0.001 0.000 0.257 223 T C 1.829 176.465 174.700 -0.108 0.000 1.105 223 T CA 1.145 63.107 62.100 -0.230 0.000 1.104 223 T CB 0.149 68.578 68.868 -0.732 0.000 0.925 223 T HN 2.101 nan 8.240 nan 0.000 0.498 224 G N 0.671 109.408 108.800 -0.104 0.000 2.213 224 G HA2 -0.226 3.734 3.960 0.001 0.000 0.236 224 G HA3 -0.226 3.734 3.960 0.001 0.000 0.236 224 G C 0.057 174.890 174.900 -0.112 0.000 0.991 224 G CA -0.119 44.942 45.100 -0.065 0.000 0.629 224 G HN 0.729 nan 8.290 nan 0.000 0.517 225 V N 2.013 121.811 119.914 -0.193 0.000 2.455 225 V HA 0.567 4.688 4.120 0.001 0.000 0.273 225 V C 1.119 177.168 176.094 -0.076 0.000 1.045 225 V CA 0.141 62.260 62.300 -0.302 0.000 0.976 225 V CB 1.377 32.874 31.823 -0.543 0.000 0.993 225 V HN 0.346 nan 8.190 nan 0.000 0.475 226 S N 3.286 118.937 115.700 -0.082 0.000 2.562 226 S HA 0.131 4.602 4.470 0.001 0.000 0.281 226 S C 0.013 174.682 174.600 0.115 0.000 1.333 226 S CA -0.253 57.948 58.200 0.003 0.000 1.052 226 S CB 0.389 63.572 63.200 -0.028 0.000 0.884 226 S HN 0.955 nan 8.310 nan 0.000 0.506 227 C N 7.622 126.965 119.300 0.070 0.000 2.295 227 C HA 0.682 5.143 4.460 0.001 0.000 0.331 227 C C -2.071 172.920 174.990 0.001 0.000 1.280 227 C CA -2.202 56.845 59.018 0.049 0.000 1.746 227 C CB -0.062 27.527 27.740 -0.251 0.000 2.328 227 C HN 0.655 nan 8.230 nan 0.000 0.521 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 228 P CB 0.000 31.701 31.700 0.002 0.000 0.726