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 2ofw_1_H DATA FIRST_RESID 35 DATA SEQUENCE VSRNKRGQVV GTRGGFRGCT IWLTGLSGAG KTTVSMALEE YLVCHGIPCY DATA SEQUENCE TLDGDNIRQG LNKNLGFSPE DREENVRRIA EVAKLFADAG LVCITSFISP DATA SEQUENCE YTQDRNNARQ IHEGASLPFF EVFVDAPLHV CEQRDVKGLY KKARAGEIKG DATA SEQUENCE FTGIDSEYEK PEAPELVLKT DSCDVNDCVQ QVVELLNERD ILP 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 35 V HA 0.000 nan 4.120 nan 0.000 0.244 35 V C 0.000 176.072 176.094 -0.037 0.000 1.182 35 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 35 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 36 S N 4.349 120.021 115.700 -0.047 0.000 2.593 36 S HA 0.432 4.907 4.470 0.007 0.000 0.269 36 S C 1.078 175.610 174.600 -0.113 0.000 1.334 36 S CA -0.394 57.756 58.200 -0.083 0.000 1.015 36 S CB 1.322 64.475 63.200 -0.078 0.000 0.912 36 S HN 0.693 nan 8.310 nan 0.000 0.541 37 R N 1.091 121.450 120.500 -0.234 0.000 2.105 37 R HA -0.134 4.211 4.340 0.007 0.000 0.239 37 R C 2.344 178.475 176.300 -0.283 0.000 1.135 37 R CA 1.405 57.237 56.100 -0.446 0.000 0.967 37 R CB -0.568 29.036 30.300 -1.160 0.000 0.861 37 R HN 0.758 nan 8.270 nan 0.000 0.442 38 N N 1.294 119.873 118.700 -0.200 0.000 2.061 38 N HA -0.234 4.510 4.740 0.007 0.000 0.193 38 N C 1.654 177.175 175.510 0.019 0.000 1.030 38 N CA 1.599 54.618 53.050 -0.052 0.000 0.856 38 N CB 0.050 38.509 38.487 -0.047 0.000 1.023 38 N HN 0.050 nan 8.380 nan 0.000 0.424 39 K N 1.172 121.572 120.400 0.001 0.000 2.097 39 K HA 0.023 4.347 4.320 0.007 0.000 0.205 39 K C 2.204 178.837 176.600 0.056 0.000 1.050 39 K CA 0.890 57.192 56.287 0.024 0.000 0.938 39 K CB -0.031 32.473 32.500 0.007 0.000 0.718 39 K HN 0.143 nan 8.250 nan 0.000 0.442 40 R N -0.795 119.750 120.500 0.074 0.000 2.091 40 R HA -0.081 4.263 4.340 0.007 0.000 0.238 40 R C 2.347 178.755 176.300 0.179 0.000 1.136 40 R CA 1.461 57.638 56.100 0.130 0.000 0.959 40 R CB -0.710 29.699 30.300 0.182 0.000 0.856 40 R HN 0.392 nan 8.270 nan 0.000 0.437 41 G N 1.421 110.378 108.800 0.261 0.000 2.498 41 G HA2 -0.265 3.699 3.960 0.007 0.000 0.219 41 G HA3 -0.265 3.699 3.960 0.007 0.000 0.219 41 G C 1.187 176.169 174.900 0.136 0.000 1.119 41 G CA 0.560 45.812 45.100 0.252 0.000 0.766 41 G HN 0.516 nan 8.290 nan 0.000 0.552 42 Q N -0.847 119.015 119.800 0.103 0.000 2.282 42 Q HA 0.389 4.733 4.340 0.007 0.000 0.206 42 Q C 1.421 177.454 176.000 0.056 0.000 0.878 42 Q CA 0.089 55.933 55.803 0.070 0.000 0.944 42 Q CB 0.490 29.262 28.738 0.056 0.000 1.100 42 Q HN 0.244 nan 8.270 nan 0.000 0.509 43 V N -0.503 119.449 119.914 0.062 0.000 3.359 43 V HA 0.002 4.127 4.120 0.007 0.000 0.245 43 V C 1.803 177.926 176.094 0.050 0.000 1.247 43 V CA 0.304 62.633 62.300 0.049 0.000 1.145 43 V CB 0.978 32.827 31.823 0.042 0.000 0.906 43 V HN 0.218 nan 8.190 nan 0.000 0.464 44 V N 0.858 120.810 119.914 0.063 0.000 2.295 44 V HA 0.059 4.183 4.120 0.007 0.000 0.246 44 V C 1.337 177.460 176.094 0.048 0.000 1.049 44 V CA 1.972 64.307 62.300 0.058 0.000 1.024 44 V CB -0.569 31.296 31.823 0.069 0.000 0.648 44 V HN 0.614 nan 8.190 nan 0.000 0.447 45 G N -1.917 106.910 108.800 0.046 0.000 2.816 45 G HA2 0.442 4.407 3.960 0.007 0.000 0.288 45 G HA3 0.442 4.407 3.960 0.007 0.000 0.288 45 G C 0.545 175.467 174.900 0.036 0.000 1.334 45 G CA 0.562 45.686 45.100 0.040 0.000 0.978 45 G HN 0.203 nan 8.290 nan 0.000 0.493 46 T N -3.683 110.889 114.554 0.030 0.000 3.100 46 T HA 0.308 4.662 4.350 0.007 0.000 0.253 46 T C 1.198 175.915 174.700 0.028 0.000 1.118 46 T CA 0.933 63.048 62.100 0.026 0.000 1.058 46 T CB -0.095 68.784 68.868 0.018 0.000 0.953 46 T HN 0.820 nan 8.240 nan 0.000 0.515 47 R N 1.528 122.048 120.500 0.033 0.000 2.369 47 R HA 0.731 5.075 4.340 0.007 0.000 0.310 47 R C 0.709 177.034 176.300 0.042 0.000 1.141 47 R CA -0.298 55.824 56.100 0.036 0.000 1.116 47 R CB -0.482 29.842 30.300 0.039 0.000 1.135 47 R HN 0.515 nan 8.270 nan 0.000 0.529 48 G N 0.154 108.981 108.800 0.044 0.000 2.664 48 G HA2 0.556 4.520 3.960 0.007 0.000 0.242 48 G HA3 0.556 4.520 3.960 0.007 0.000 0.242 48 G C 0.713 175.653 174.900 0.066 0.000 1.225 48 G CA 0.468 45.602 45.100 0.055 0.000 0.849 48 G HN 1.840 nan 8.290 nan 0.000 0.581 49 G N -1.391 107.463 108.800 0.090 0.000 2.784 49 G HA2 0.212 4.176 3.960 0.007 0.000 0.686 49 G HA3 0.212 4.176 3.960 0.007 0.000 0.686 49 G C -0.565 174.426 174.900 0.153 0.000 1.156 49 G CA -0.422 44.749 45.100 0.119 0.000 0.757 49 G HN 1.165 nan 8.290 nan 0.000 0.642 50 F N 4.056 124.037 119.950 0.051 0.000 2.471 50 F HA 0.564 5.095 4.527 0.007 0.000 0.365 50 F C 1.777 177.623 175.800 0.076 0.000 1.095 50 F CA -0.481 57.555 58.000 0.060 0.000 1.174 50 F CB 0.734 39.766 39.000 0.053 0.000 1.105 50 F HN 0.527 nan 8.300 nan 0.000 0.535 51 R N 4.370 124.565 120.500 -0.508 0.000 2.613 51 R HA 0.279 4.623 4.340 0.007 0.000 0.361 51 R C 0.186 176.214 176.300 -0.453 0.000 1.072 51 R CA -0.019 55.883 56.100 -0.331 0.000 1.089 51 R CB -0.643 29.588 30.300 -0.114 0.000 1.343 51 R HN 0.701 nan 8.270 nan 0.000 0.571 52 G N 1.580 109.730 108.800 -1.085 0.000 2.313 52 G HA2 0.306 4.270 3.960 0.007 0.000 0.250 52 G HA3 0.306 4.270 3.960 0.007 0.000 0.250 52 G C 0.192 175.044 174.900 -0.079 0.000 1.281 52 G CA 0.491 45.253 45.100 -0.564 0.000 0.917 52 G HN 0.695 nan 8.290 nan 0.000 0.501 53 C N -0.374 118.967 119.300 0.068 0.000 3.231 53 C HA 0.798 5.262 4.460 0.007 0.000 0.343 53 C C -0.279 174.801 174.990 0.151 0.000 1.349 53 C CA -1.000 58.098 59.018 0.134 0.000 1.209 53 C CB 1.305 29.170 27.740 0.207 0.000 1.475 53 C HN 0.759 nan 8.230 nan 0.000 0.460 54 T N 2.073 116.653 114.554 0.043 0.000 2.792 54 T HA 0.586 4.941 4.350 0.007 0.000 0.280 54 T C -0.279 174.363 174.700 -0.097 0.000 0.990 54 T CA -0.176 61.916 62.100 -0.014 0.000 0.960 54 T CB 0.727 69.569 68.868 -0.045 0.000 0.939 54 T HN 0.620 nan 8.240 nan 0.000 0.439 55 I N 3.142 123.736 120.570 0.040 0.000 2.297 55 I HA 0.241 4.416 4.170 0.007 0.000 0.291 55 I C -0.328 175.772 176.117 -0.029 0.000 1.033 55 I CA -0.621 60.709 61.300 0.050 0.000 1.253 55 I CB 0.698 38.738 38.000 0.067 0.000 1.396 55 I HN 0.539 nan 8.210 nan 0.000 0.476 56 W N 9.029 130.133 121.300 -0.328 0.000 2.282 56 W HA 0.453 5.117 4.660 0.007 0.000 0.322 56 W C -1.344 175.129 176.519 -0.077 0.000 1.011 56 W CA -0.709 56.478 57.345 -0.263 0.000 1.392 56 W CB 1.042 30.209 29.460 -0.489 0.000 1.215 56 W HN 0.394 nan 8.180 nan 0.000 0.394 57 L N 5.356 126.484 121.223 -0.158 0.000 2.395 57 L HA 0.446 4.790 4.340 0.007 0.000 0.269 57 L C 0.742 177.619 176.870 0.011 0.000 1.133 57 L CA 0.137 54.964 54.840 -0.023 0.000 0.812 57 L CB 1.279 43.309 42.059 -0.048 0.000 1.125 57 L HN 0.263 nan 8.230 nan 0.000 0.452 58 T N 0.823 115.517 114.554 0.233 0.000 2.883 58 T HA 0.844 5.199 4.350 0.007 0.000 0.301 58 T C -0.553 174.374 174.700 0.378 0.000 1.158 58 T CA 0.117 62.420 62.100 0.339 0.000 1.007 58 T CB 1.897 71.051 68.868 0.477 0.000 1.186 58 T HN 1.036 nan 8.240 nan 0.000 0.499 59 G N 1.532 110.488 108.800 0.259 0.000 2.359 59 G HA2 0.270 4.234 3.960 0.007 0.000 0.314 59 G HA3 0.270 4.234 3.960 0.007 0.000 0.314 59 G C -1.581 173.111 174.900 -0.347 0.000 1.364 59 G CA -0.851 44.218 45.100 -0.053 0.000 0.978 59 G HN 0.871 nan 8.290 nan 0.000 0.615 60 L N 0.637 121.618 121.223 -0.404 0.000 2.473 60 L HA 0.440 4.784 4.340 0.007 0.000 0.268 60 L C 1.647 178.457 176.870 -0.100 0.000 1.215 60 L CA -0.128 54.541 54.840 -0.285 0.000 0.823 60 L CB 1.073 43.044 42.059 -0.147 0.000 1.099 60 L HN 0.670 nan 8.230 nan 0.000 0.483 61 S N 1.105 116.770 115.700 -0.059 0.000 2.575 61 S HA 0.200 4.674 4.470 0.007 0.000 0.295 61 S C 1.033 175.753 174.600 0.201 0.000 1.267 61 S CA 0.439 58.657 58.200 0.029 0.000 1.074 61 S CB -0.173 63.016 63.200 -0.018 0.000 0.829 61 S HN 0.990 nan 8.310 nan 0.000 0.497 62 G N 3.238 112.106 108.800 0.114 0.000 2.153 62 G HA2 -0.243 3.721 3.960 0.007 0.000 0.252 62 G HA3 -0.243 3.721 3.960 0.007 0.000 0.252 62 G C 0.796 175.707 174.900 0.019 0.000 0.994 62 G CA 0.343 45.502 45.100 0.099 0.000 0.698 62 G HN 1.366 nan 8.290 nan 0.000 0.521 63 A N -0.753 122.057 122.820 -0.016 0.000 2.067 63 A HA 0.550 4.874 4.320 0.007 0.000 0.217 63 A C 2.369 179.908 177.584 -0.076 0.000 1.156 63 A CA 2.092 54.088 52.037 -0.069 0.000 0.683 63 A CB -0.140 18.801 19.000 -0.099 0.000 0.808 63 A HN 2.411 nan 8.150 nan 0.000 0.455 64 G N -1.210 107.555 108.800 -0.058 0.000 2.174 64 G HA2 -0.128 3.836 3.960 0.007 0.000 0.140 64 G HA3 -0.128 3.836 3.960 0.007 0.000 0.140 64 G C 0.716 175.581 174.900 -0.058 0.000 1.031 64 G CA 0.373 45.437 45.100 -0.060 0.000 0.728 64 G HN 0.378 nan 8.290 nan 0.000 0.496 65 K N -0.067 120.300 120.400 -0.055 0.000 2.007 65 K HA 0.000 4.324 4.320 0.007 0.000 0.206 65 K C 2.548 179.108 176.600 -0.067 0.000 1.047 65 K CA 1.797 58.050 56.287 -0.056 0.000 0.937 65 K CB -0.256 32.211 32.500 -0.055 0.000 0.718 65 K HN 0.246 nan 8.250 nan 0.000 0.438 66 T N 0.916 115.427 114.554 -0.072 0.000 2.746 66 T HA -0.130 4.224 4.350 0.007 0.000 0.267 66 T C 1.944 176.605 174.700 -0.065 0.000 1.039 66 T CA 1.807 63.861 62.100 -0.077 0.000 1.142 66 T CB -0.437 68.384 68.868 -0.078 0.000 0.866 66 T HN 0.266 nan 8.240 nan 0.000 0.444 67 T N 2.079 116.599 114.554 -0.056 0.000 2.635 67 T HA -0.124 4.230 4.350 0.007 0.000 0.267 67 T C 2.186 176.856 174.700 -0.050 0.000 1.040 67 T CA 1.318 63.389 62.100 -0.049 0.000 1.156 67 T CB -0.706 68.135 68.868 -0.045 0.000 0.863 67 T HN 0.156 nan 8.240 nan 0.000 0.430 68 V N 2.025 121.905 119.914 -0.056 0.000 2.255 68 V HA -0.195 3.929 4.120 0.007 0.000 0.247 68 V C 2.868 178.926 176.094 -0.059 0.000 1.051 68 V CA 2.160 64.425 62.300 -0.060 0.000 1.018 68 V CB -1.049 30.736 31.823 -0.064 0.000 0.641 68 V HN 0.700 nan 8.190 nan 0.000 0.445 69 S N -0.674 114.988 115.700 -0.064 0.000 2.402 69 S HA -0.195 4.279 4.470 0.007 0.000 0.229 69 S C 1.935 176.494 174.600 -0.068 0.000 1.021 69 S CA 1.455 59.613 58.200 -0.070 0.000 0.974 69 S CB -0.330 62.820 63.200 -0.084 0.000 0.800 69 S HN 0.372 nan 8.310 nan 0.000 0.484 70 M N 1.509 121.070 119.600 -0.065 0.000 2.288 70 M HA 0.300 4.784 4.480 0.007 0.000 0.266 70 M C 2.505 178.789 176.300 -0.028 0.000 1.072 70 M CA 1.128 56.392 55.300 -0.059 0.000 1.132 70 M CB -1.745 30.819 32.600 -0.061 0.000 1.386 70 M HN 0.577 nan 8.290 nan 0.000 0.432 71 A N -0.206 122.603 122.820 -0.019 0.000 1.935 71 A HA -0.044 4.280 4.320 0.007 0.000 0.214 71 A C 2.176 179.785 177.584 0.042 0.000 1.178 71 A CA 0.783 52.828 52.037 0.013 0.000 0.640 71 A CB -0.701 18.299 19.000 0.000 0.000 0.825 71 A HN 0.391 nan 8.150 nan 0.000 0.447 72 L N 0.296 121.517 121.223 -0.003 0.000 2.046 72 L HA -0.144 4.200 4.340 0.007 0.000 0.208 72 L C 2.274 179.174 176.870 0.050 0.000 1.077 72 L CA 2.667 57.504 54.840 -0.005 0.000 0.747 72 L CB -0.517 41.508 42.059 -0.057 0.000 0.896 72 L HN 0.596 nan 8.230 nan 0.000 0.432 73 E N -0.484 119.725 120.200 0.015 0.000 2.058 73 E HA -0.327 4.027 4.350 0.007 0.000 0.194 73 E C 2.117 178.747 176.600 0.050 0.000 0.997 73 E CA 1.603 58.013 56.400 0.017 0.000 0.801 73 E CB -0.243 29.431 29.700 -0.043 0.000 0.746 73 E HN 0.700 nan 8.360 nan 0.000 0.450 74 E N -0.687 119.544 120.200 0.052 0.000 2.085 74 E HA -0.247 4.108 4.350 0.007 0.000 0.194 74 E C 1.946 178.612 176.600 0.111 0.000 0.994 74 E CA 1.249 57.687 56.400 0.063 0.000 0.801 74 E CB -0.245 29.485 29.700 0.051 0.000 0.743 74 E HN 0.395 nan 8.360 nan 0.000 0.453 75 Y N 0.671 120.990 120.300 0.031 0.000 2.163 75 Y HA -0.200 4.354 4.550 0.007 0.000 0.288 75 Y C 2.118 178.094 175.900 0.127 0.000 1.136 75 Y CA 1.244 59.387 58.100 0.070 0.000 1.147 75 Y CB -0.122 38.328 38.460 -0.016 0.000 0.987 75 Y HN 0.073 nan 8.280 nan 0.000 0.509 76 L N -0.816 120.568 121.223 0.268 0.000 2.042 76 L HA -0.212 4.132 4.340 0.007 0.000 0.210 76 L C 2.422 179.373 176.870 0.135 0.000 1.076 76 L CA 1.464 56.417 54.840 0.189 0.000 0.749 76 L CB -1.514 40.621 42.059 0.126 0.000 0.893 76 L HN 0.202 nan 8.230 nan 0.000 0.432 77 V N -1.005 118.966 119.914 0.095 0.000 2.515 77 V HA -0.264 3.860 4.120 0.007 0.000 0.250 77 V C 2.503 178.607 176.094 0.018 0.000 1.058 77 V CA 1.290 63.624 62.300 0.058 0.000 1.064 77 V CB -0.360 31.493 31.823 0.049 0.000 0.675 77 V HN 0.508 nan 8.190 nan 0.000 0.461 78 C N -0.540 118.758 119.300 -0.003 0.000 2.491 78 C HA -0.006 4.458 4.460 0.007 0.000 0.277 78 C C 1.723 176.545 174.990 -0.281 0.000 1.455 78 C CA 0.373 59.316 59.018 -0.125 0.000 1.758 78 C CB -1.625 26.017 27.740 -0.164 0.000 1.745 78 C HN 0.668 nan 8.230 nan 0.000 0.558 79 H N -0.689 118.305 119.070 -0.127 0.000 2.486 79 H HA 0.340 4.900 4.556 0.007 0.000 0.284 79 H C 1.610 176.919 175.328 -0.032 0.000 1.103 79 H CA 0.552 56.544 56.048 -0.094 0.000 1.089 79 H CB -0.279 29.422 29.762 -0.101 0.000 1.603 79 H HN 0.310 nan 8.280 nan 0.000 0.557 80 G N 1.024 109.844 108.800 0.033 0.000 2.166 80 G HA2 -0.269 3.695 3.960 0.007 0.000 0.260 80 G HA3 -0.269 3.695 3.960 0.007 0.000 0.260 80 G C 0.002 174.933 174.900 0.052 0.000 0.986 80 G CA 0.293 45.412 45.100 0.031 0.000 0.683 80 G HN 0.301 nan 8.290 nan 0.000 0.527 81 I N 0.994 121.608 120.570 0.073 0.000 2.306 81 I HA 0.279 4.454 4.170 0.007 0.000 0.288 81 I C -2.169 173.990 176.117 0.071 0.000 1.036 81 I CA -2.826 58.514 61.300 0.068 0.000 1.221 81 I CB 0.788 38.833 38.000 0.075 0.000 1.385 81 I HN -0.176 nan 8.210 nan 0.000 0.472 82 P HA 0.131 nan 4.420 nan 0.000 0.267 82 P C -0.342 177.022 177.300 0.107 0.000 1.205 82 P CA 0.061 63.214 63.100 0.088 0.000 0.765 82 P CB 0.622 32.371 31.700 0.082 0.000 0.828 83 C N 2.415 121.797 119.300 0.137 0.000 3.336 83 C HA 0.815 5.279 4.460 0.007 0.000 0.339 83 C C -1.697 173.432 174.990 0.231 0.000 1.468 83 C CA -0.943 58.167 59.018 0.153 0.000 1.287 83 C CB 1.027 28.824 27.740 0.095 0.000 1.682 83 C HN 0.538 nan 8.230 nan 0.000 0.451 84 Y N -0.558 119.736 120.300 -0.010 0.000 2.474 84 Y HA 0.556 5.110 4.550 0.006 0.000 0.326 84 Y C -0.492 175.306 175.900 -0.171 0.000 1.160 84 Y CA 0.055 58.100 58.100 -0.092 0.000 1.056 84 Y CB 2.036 40.396 38.460 -0.166 0.000 1.330 84 Y HN 0.960 nan 8.280 nan 0.000 0.447 85 T N 6.558 120.794 114.554 -0.529 0.000 2.767 85 T HA 0.554 4.908 4.350 0.007 0.000 0.284 85 T C -0.685 173.818 174.700 -0.328 0.000 0.973 85 T CA -0.505 61.390 62.100 -0.343 0.000 0.996 85 T CB 0.391 69.092 68.868 -0.278 0.000 0.927 85 T HN 0.415 nan 8.240 nan 0.000 0.456 86 L N 3.573 124.720 121.223 -0.127 0.000 2.276 86 L HA 0.488 4.832 4.340 0.007 0.000 0.286 86 L C -0.158 176.795 176.870 0.138 0.000 1.024 86 L CA -0.790 54.068 54.840 0.030 0.000 0.826 86 L CB 0.998 43.099 42.059 0.071 0.000 1.211 86 L HN 0.584 nan 8.230 nan 0.000 0.422 87 D N 1.766 122.160 120.400 -0.009 0.000 2.278 87 D HA 0.382 5.026 4.640 0.007 0.000 0.245 87 D C 1.236 177.191 176.300 -0.574 0.000 1.052 87 D CA -0.098 53.775 54.000 -0.212 0.000 0.834 87 D CB 2.173 42.861 40.800 -0.186 0.000 1.194 87 D HN 0.472 nan 8.370 nan 0.000 0.481 88 G N 3.198 111.233 108.800 -1.275 0.000 2.703 88 G HA2 -0.416 3.548 3.960 0.007 0.000 0.222 88 G HA3 -0.416 3.548 3.960 0.007 0.000 0.222 88 G C 1.066 175.599 174.900 -0.612 0.000 1.183 88 G CA 1.502 45.681 45.100 -1.534 0.000 0.775 88 G HN 0.644 nan 8.290 nan 0.000 0.615 89 D N 0.004 120.195 120.400 -0.347 0.000 2.117 89 D HA -0.038 4.606 4.640 0.007 0.000 0.198 89 D C 2.445 178.676 176.300 -0.115 0.000 0.982 89 D CA 1.059 54.964 54.000 -0.159 0.000 0.828 89 D CB -0.206 40.533 40.800 -0.102 0.000 0.967 89 D HN 0.501 nan 8.370 nan 0.000 0.464 90 N N 0.435 119.059 118.700 -0.126 0.000 2.025 90 N HA -0.147 4.597 4.740 0.007 0.000 0.194 90 N C 1.639 177.134 175.510 -0.025 0.000 1.044 90 N CA 0.676 53.688 53.050 -0.063 0.000 0.851 90 N CB -0.008 38.443 38.487 -0.060 0.000 1.036 90 N HN 0.070 nan 8.380 nan 0.000 0.422 91 I N 1.530 122.085 120.570 -0.025 0.000 2.264 91 I HA -0.208 3.966 4.170 0.007 0.000 0.248 91 I C 2.015 178.156 176.117 0.041 0.000 1.111 91 I CA 1.297 62.636 61.300 0.066 0.000 1.382 91 I CB -0.872 37.261 38.000 0.220 0.000 1.060 91 I HN 0.168 nan 8.210 nan 0.000 0.418 92 R N 0.347 120.832 120.500 -0.024 0.000 2.328 92 R HA -0.114 4.230 4.340 0.007 0.000 0.207 92 R C 1.542 177.843 176.300 0.002 0.000 1.056 92 R CA 0.529 56.617 56.100 -0.021 0.000 1.016 92 R CB -0.066 30.200 30.300 -0.057 0.000 0.872 92 R HN 0.525 nan 8.270 nan 0.000 0.471 93 Q N -1.234 118.571 119.800 0.008 0.000 2.319 93 Q HA 0.138 4.482 4.340 0.007 0.000 0.202 93 Q C 0.921 176.939 176.000 0.029 0.000 0.896 93 Q CA 0.145 55.959 55.803 0.018 0.000 0.942 93 Q CB 1.483 30.230 28.738 0.015 0.000 1.083 93 Q HN 0.336 nan 8.270 nan 0.000 0.510 94 G N -0.207 108.616 108.800 0.039 0.000 2.710 94 G HA2 0.024 3.988 3.960 0.007 0.000 0.198 94 G HA3 0.024 3.988 3.960 0.007 0.000 0.198 94 G C 0.581 175.514 174.900 0.054 0.000 1.797 94 G CA -0.207 44.922 45.100 0.050 0.000 0.759 94 G HN 0.150 nan 8.290 nan 0.000 0.808 95 L N 1.226 122.492 121.223 0.073 0.000 2.021 95 L HA -0.029 4.315 4.340 0.007 0.000 0.215 95 L C 1.183 178.091 176.870 0.064 0.000 1.074 95 L CA 2.176 57.062 54.840 0.076 0.000 0.760 95 L CB -0.515 41.606 42.059 0.104 0.000 0.889 95 L HN 0.262 nan 8.230 nan 0.000 0.433 96 N N -0.256 118.484 118.700 0.067 0.000 2.279 96 N HA 0.024 4.768 4.740 0.007 0.000 0.226 96 N C 1.135 176.651 175.510 0.009 0.000 1.126 96 N CA 0.532 53.609 53.050 0.046 0.000 0.846 96 N CB -0.046 38.487 38.487 0.077 0.000 1.050 96 N HN 0.617 nan 8.380 nan 0.000 0.502 97 K N -0.531 119.878 120.400 0.016 0.000 2.360 97 K HA -0.039 4.285 4.320 0.007 0.000 0.201 97 K C 1.133 177.732 176.600 -0.000 0.000 1.046 97 K CA 0.969 57.261 56.287 0.008 0.000 0.940 97 K CB 0.064 32.576 32.500 0.019 0.000 0.748 97 K HN -0.144 nan 8.250 nan 0.000 0.465 98 N N 0.562 119.262 118.700 0.001 0.000 2.550 98 N HA 0.061 4.805 4.740 0.007 0.000 0.186 98 N C -0.499 175.001 175.510 -0.017 0.000 1.110 98 N CA 0.510 53.560 53.050 -0.000 0.000 0.912 98 N CB 0.047 38.539 38.487 0.009 0.000 0.968 98 N HN 0.235 nan 8.380 nan 0.000 0.448 99 L N -1.130 120.064 121.223 -0.048 0.000 2.388 99 L HA 0.554 4.898 4.340 0.007 0.000 0.264 99 L C 0.961 177.727 176.870 -0.173 0.000 0.998 99 L CA -0.990 53.798 54.840 -0.086 0.000 0.817 99 L CB 2.199 44.206 42.059 -0.087 0.000 1.338 99 L HN -0.153 nan 8.230 nan 0.000 0.414 100 G N 0.174 108.884 108.800 -0.151 0.000 2.773 100 G HA2 0.364 4.328 3.960 0.007 0.000 0.186 100 G HA3 0.364 4.328 3.960 0.007 0.000 0.186 100 G C -0.228 174.426 174.900 -0.410 0.000 1.411 100 G CA -0.052 44.947 45.100 -0.168 0.000 1.054 100 G HN 0.457 nan 8.290 nan 0.000 0.579 101 F N 0.672 120.652 119.950 0.050 0.000 2.683 101 F HA 0.272 4.803 4.527 0.007 0.000 0.306 101 F C 1.694 177.541 175.800 0.078 0.000 1.102 101 F CA -0.273 57.759 58.000 0.053 0.000 1.244 101 F CB 0.373 39.387 39.000 0.023 0.000 1.029 101 F HN 0.301 nan 8.300 nan 0.000 0.545 102 S N 0.631 116.434 115.700 0.171 0.000 2.572 102 S HA 0.062 4.536 4.470 0.007 0.000 0.267 102 S C -1.609 173.084 174.600 0.155 0.000 1.361 102 S CA -0.838 57.446 58.200 0.140 0.000 1.009 102 S CB 0.793 64.044 63.200 0.085 0.000 0.888 102 S HN -0.074 nan 8.310 nan 0.000 0.553 103 P HA -0.072 nan 4.420 nan 0.000 0.215 103 P C 1.083 178.399 177.300 0.027 0.000 1.153 103 P CA 1.326 64.475 63.100 0.082 0.000 0.853 103 P CB -0.023 31.648 31.700 -0.047 0.000 0.788 104 E N -0.680 119.530 120.200 0.016 0.000 2.072 104 E HA -0.146 4.208 4.350 0.007 0.000 0.191 104 E C 1.702 178.319 176.600 0.029 0.000 0.985 104 E CA 1.179 57.583 56.400 0.006 0.000 0.801 104 E CB -0.870 28.830 29.700 0.001 0.000 0.750 104 E HN 0.252 nan 8.360 nan 0.000 0.452 105 D N -0.046 120.377 120.400 0.037 0.000 2.149 105 D HA -0.043 4.601 4.640 0.007 0.000 0.201 105 D C 1.798 178.117 176.300 0.033 0.000 0.972 105 D CA 0.700 54.710 54.000 0.015 0.000 0.835 105 D CB -0.087 40.699 40.800 -0.023 0.000 0.966 105 D HN 0.055 nan 8.370 nan 0.000 0.476 106 R N 0.578 121.135 120.500 0.096 0.000 2.120 106 R HA -0.090 4.255 4.340 0.007 0.000 0.234 106 R C 2.124 178.544 176.300 0.200 0.000 1.123 106 R CA 0.858 57.059 56.100 0.168 0.000 0.975 106 R CB -0.062 30.419 30.300 0.302 0.000 0.866 106 R HN 0.323 nan 8.270 nan 0.000 0.446 107 E N 0.915 121.211 120.200 0.160 0.000 2.031 107 E HA -0.252 4.103 4.350 0.007 0.000 0.193 107 E C 1.801 178.451 176.600 0.083 0.000 0.994 107 E CA 1.416 57.882 56.400 0.110 0.000 0.800 107 E CB 0.126 29.844 29.700 0.029 0.000 0.752 107 E HN 0.117 nan 8.360 nan 0.000 0.447 108 E N 0.891 121.127 120.200 0.060 0.000 2.110 108 E HA -0.211 4.143 4.350 0.007 0.000 0.193 108 E C 1.762 178.403 176.600 0.068 0.000 0.988 108 E CA 1.574 58.003 56.400 0.048 0.000 0.804 108 E CB -0.395 29.322 29.700 0.029 0.000 0.745 108 E HN 0.211 nan 8.360 nan 0.000 0.458 109 N N -0.403 118.347 118.700 0.084 0.000 2.036 109 N HA -0.166 4.579 4.740 0.007 0.000 0.195 109 N C 1.678 177.271 175.510 0.137 0.000 1.037 109 N CA 2.128 55.253 53.050 0.124 0.000 0.855 109 N CB -0.418 38.150 38.487 0.136 0.000 1.033 109 N HN 0.122 nan 8.380 nan 0.000 0.423 110 V N 0.801 120.811 119.914 0.161 0.000 2.343 110 V HA -0.152 3.973 4.120 0.007 0.000 0.247 110 V C 2.602 178.784 176.094 0.146 0.000 1.051 110 V CA 1.771 64.184 62.300 0.188 0.000 1.036 110 V CB -0.630 31.361 31.823 0.280 0.000 0.654 110 V HN 0.383 nan 8.190 nan 0.000 0.451 111 R N 0.060 120.616 120.500 0.093 0.000 2.073 111 R HA -0.159 4.185 4.340 0.007 0.000 0.234 111 R C 2.576 178.912 176.300 0.060 0.000 1.134 111 R CA 1.688 57.821 56.100 0.055 0.000 0.952 111 R CB -0.171 30.147 30.300 0.030 0.000 0.850 111 R HN 0.437 nan 8.270 nan 0.000 0.433 112 R N -0.088 120.449 120.500 0.062 0.000 2.081 112 R HA -0.137 4.207 4.340 0.007 0.000 0.235 112 R C 2.296 178.641 176.300 0.076 0.000 1.131 112 R CA 1.421 57.560 56.100 0.064 0.000 0.960 112 R CB -0.404 29.936 30.300 0.068 0.000 0.856 112 R HN 0.218 nan 8.270 nan 0.000 0.436 113 I N 0.759 121.357 120.570 0.046 0.000 2.439 113 I HA -0.105 4.069 4.170 0.007 0.000 0.251 113 I C 2.089 178.296 176.117 0.151 0.000 1.139 113 I CA 0.797 62.099 61.300 0.004 0.000 1.438 113 I CB -0.208 37.562 38.000 -0.384 0.000 1.085 113 I HN 0.104 nan 8.210 nan 0.000 0.427 114 A N 0.013 122.985 122.820 0.253 0.000 1.908 114 A HA -0.190 4.134 4.320 0.007 0.000 0.218 114 A C 2.196 179.902 177.584 0.202 0.000 1.181 114 A CA 1.683 53.928 52.037 0.346 0.000 0.627 114 A CB -0.600 18.501 19.000 0.168 0.000 0.818 114 A HN 0.431 nan 8.150 nan 0.000 0.445 115 E N -0.121 120.141 120.200 0.102 0.000 2.077 115 E HA -0.126 4.229 4.350 0.007 0.000 0.193 115 E C 2.233 178.886 176.600 0.088 0.000 0.989 115 E CA 1.426 57.855 56.400 0.048 0.000 0.800 115 E CB -0.615 29.105 29.700 0.034 0.000 0.746 115 E HN 0.414 nan 8.360 nan 0.000 0.452 116 V N 1.622 121.623 119.914 0.146 0.000 2.358 116 V HA -0.226 3.899 4.120 0.007 0.000 0.246 116 V C 2.477 178.776 176.094 0.342 0.000 1.047 116 V CA 1.687 64.124 62.300 0.228 0.000 1.035 116 V CB -0.902 31.069 31.823 0.246 0.000 0.658 116 V HN 0.232 nan 8.190 nan 0.000 0.452 117 A N 0.145 123.151 122.820 0.310 0.000 1.908 117 A HA -0.296 4.028 4.320 0.007 0.000 0.218 117 A C 2.349 180.148 177.584 0.359 0.000 1.181 117 A CA 2.311 54.579 52.037 0.386 0.000 0.627 117 A CB -0.559 18.731 19.000 0.483 0.000 0.818 117 A HN 0.548 nan 8.150 nan 0.000 0.445 118 K N -0.156 120.299 120.400 0.091 0.000 2.044 118 K HA -0.165 4.159 4.320 0.007 0.000 0.210 118 K C 1.905 178.523 176.600 0.031 0.000 1.049 118 K CA 1.747 57.923 56.287 -0.184 0.000 0.927 118 K CB -0.390 31.904 32.500 -0.344 0.000 0.713 118 K HN 0.495 nan 8.250 nan 0.000 0.443 119 L N -0.109 121.159 121.223 0.073 0.000 2.012 119 L HA -0.181 4.163 4.340 0.007 0.000 0.210 119 L C 2.462 179.361 176.870 0.049 0.000 1.073 119 L CA 1.420 56.283 54.840 0.039 0.000 0.748 119 L CB -0.543 41.511 42.059 -0.009 0.000 0.891 119 L HN 0.153 nan 8.230 nan 0.000 0.431 120 F N 0.033 120.025 119.950 0.070 0.000 2.134 120 F HA -0.231 4.299 4.527 0.006 0.000 0.299 120 F C 2.613 178.474 175.800 0.102 0.000 1.097 120 F CA 1.317 59.363 58.000 0.077 0.000 1.264 120 F CB -0.508 38.552 39.000 0.100 0.000 1.001 120 F HN 0.021 nan 8.300 nan 0.000 0.479 121 A N -0.486 122.524 122.820 0.316 0.000 1.898 121 A HA -0.239 4.085 4.320 0.007 0.000 0.216 121 A C 1.850 179.609 177.584 0.290 0.000 1.181 121 A CA 2.004 54.195 52.037 0.257 0.000 0.620 121 A CB -0.946 18.235 19.000 0.302 0.000 0.819 121 A HN 0.362 nan 8.150 nan 0.000 0.442 122 D N -0.006 120.541 120.400 0.245 0.000 2.144 122 D HA -0.032 4.612 4.640 0.007 0.000 0.199 122 D C 1.879 178.327 176.300 0.246 0.000 0.984 122 D CA 1.411 55.555 54.000 0.239 0.000 0.834 122 D CB -0.195 40.661 40.800 0.093 0.000 0.955 122 D HN 0.337 nan 8.370 nan 0.000 0.465 123 A N -0.797 122.112 122.820 0.149 0.000 2.216 123 A HA 0.304 4.629 4.320 0.007 0.000 0.214 123 A C 1.836 179.525 177.584 0.175 0.000 1.160 123 A CA 1.366 53.464 52.037 0.102 0.000 0.725 123 A CB -0.624 18.355 19.000 -0.034 0.000 0.784 123 A HN 0.529 nan 8.150 nan 0.000 0.472 124 G N -2.474 106.457 108.800 0.217 0.000 2.130 124 G HA2 -0.136 3.828 3.960 0.007 0.000 0.216 124 G HA3 -0.136 3.828 3.960 0.007 0.000 0.216 124 G C -0.201 174.656 174.900 -0.072 0.000 0.999 124 G CA 0.213 45.312 45.100 -0.001 0.000 0.686 124 G HN 0.385 nan 8.290 nan 0.000 0.515 125 L N 0.299 121.550 121.223 0.047 0.000 2.344 125 L HA 0.703 5.047 4.340 0.007 0.000 0.272 125 L C 0.799 177.723 176.870 0.090 0.000 1.035 125 L CA -0.863 54.040 54.840 0.105 0.000 0.807 125 L CB 1.978 44.189 42.059 0.253 0.000 1.237 125 L HN -0.009 nan 8.230 nan 0.000 0.442 126 V N 2.029 121.994 119.914 0.085 0.000 2.427 126 V HA 0.093 4.217 4.120 0.007 0.000 0.268 126 V C 0.021 176.184 176.094 0.115 0.000 1.046 126 V CA -0.381 61.972 62.300 0.089 0.000 0.970 126 V CB 0.844 32.707 31.823 0.066 0.000 1.001 126 V HN 0.804 nan 8.190 nan 0.000 0.476 127 C N 8.042 127.418 119.300 0.127 0.000 2.295 127 C HA 0.668 5.132 4.460 0.007 0.000 0.331 127 C C -0.066 174.949 174.990 0.042 0.000 1.280 127 C CA -0.689 58.381 59.018 0.086 0.000 1.746 127 C CB -0.865 26.964 27.740 0.148 0.000 2.328 127 C HN 0.790 nan 8.230 nan 0.000 0.521 128 I N 6.031 126.591 120.570 -0.017 0.000 2.406 128 I HA 0.392 4.566 4.170 0.007 0.000 0.290 128 I C 0.428 176.493 176.117 -0.086 0.000 0.999 128 I CA 0.025 61.298 61.300 -0.045 0.000 1.124 128 I CB 1.963 39.931 38.000 -0.053 0.000 1.289 128 I HN 0.721 nan 8.210 nan 0.000 0.441 129 T N 1.462 115.937 114.554 -0.133 0.000 2.797 129 T HA 0.543 4.897 4.350 0.007 0.000 0.279 129 T C -0.174 174.401 174.700 -0.209 0.000 0.991 129 T CA -0.673 61.305 62.100 -0.203 0.000 0.979 129 T CB 1.387 69.955 68.868 -0.500 0.000 0.943 129 T HN 0.502 nan 8.240 nan 0.000 0.444 130 S N 3.660 119.350 115.700 -0.018 0.000 2.150 130 S HA 0.492 4.967 4.470 0.007 0.000 0.171 130 S C -0.872 173.705 174.600 -0.039 0.000 1.620 130 S CA -0.761 57.399 58.200 -0.066 0.000 1.190 130 S CB -0.685 62.453 63.200 -0.104 0.000 1.102 130 S HN 0.689 nan 8.310 nan 0.000 0.464 131 F N 0.541 120.296 119.950 -0.325 0.000 2.522 131 F HA 0.511 5.041 4.527 0.006 0.000 0.324 131 F C 1.551 177.292 175.800 -0.099 0.000 1.077 131 F CA -1.323 56.555 58.000 -0.202 0.000 0.944 131 F CB 1.054 39.906 39.000 -0.247 0.000 1.175 131 F HN 0.218 nan 8.300 nan 0.000 0.468 132 I N 0.947 121.570 120.570 0.089 0.000 2.194 132 I HA -0.311 3.863 4.170 0.007 0.000 0.246 132 I C 1.110 177.382 176.117 0.257 0.000 1.093 132 I CA 1.240 62.599 61.300 0.099 0.000 1.355 132 I CB -0.633 37.375 38.000 0.013 0.000 1.046 132 I HN 0.771 nan 8.210 nan 0.000 0.413 133 S N -0.053 115.816 115.700 0.281 0.000 3.292 133 S HA -0.125 4.349 4.470 0.007 0.000 0.360 133 S C -1.233 173.493 174.600 0.210 0.000 0.930 133 S CA 0.416 58.819 58.200 0.338 0.000 1.317 133 S CB -1.630 61.932 63.200 0.602 0.000 0.920 133 S HN 0.421 nan 8.310 nan 0.000 0.540 134 P HA 0.054 nan 4.420 nan 0.000 0.237 134 P C -0.246 176.776 177.300 -0.464 0.000 1.178 134 P CA 0.785 63.746 63.100 -0.232 0.000 0.766 134 P CB -0.093 31.370 31.700 -0.395 0.000 0.876 135 Y N -0.464 119.817 120.300 -0.032 0.000 2.335 135 Y HA 0.245 4.799 4.550 0.006 0.000 0.338 135 Y C 2.024 177.873 175.900 -0.086 0.000 0.977 135 Y CA -0.553 57.507 58.100 -0.067 0.000 1.114 135 Y CB 0.620 39.072 38.460 -0.013 0.000 1.182 135 Y HN -0.303 nan 8.280 nan 0.000 0.463 136 T N 0.657 115.230 114.554 0.032 0.000 2.652 136 T HA -0.284 4.070 4.350 0.007 0.000 0.267 136 T C 1.843 176.522 174.700 -0.036 0.000 1.039 136 T CA 2.007 64.082 62.100 -0.041 0.000 1.153 136 T CB -0.115 68.714 68.868 -0.064 0.000 0.863 136 T HN 0.755 nan 8.240 nan 0.000 0.428 137 Q N 0.420 120.207 119.800 -0.021 0.000 2.197 137 Q HA -0.205 4.140 4.340 0.007 0.000 0.207 137 Q C 1.572 177.538 176.000 -0.055 0.000 0.984 137 Q CA 1.709 57.481 55.803 -0.050 0.000 0.869 137 Q CB -0.059 28.644 28.738 -0.059 0.000 0.906 137 Q HN 0.468 nan 8.270 nan 0.000 0.426 138 D N -0.428 119.971 120.400 -0.002 0.000 2.120 138 D HA -0.073 4.571 4.640 0.007 0.000 0.202 138 D C 1.877 178.122 176.300 -0.092 0.000 0.972 138 D CA 0.813 54.814 54.000 0.001 0.000 0.837 138 D CB -0.151 40.725 40.800 0.127 0.000 0.989 138 D HN 0.239 nan 8.370 nan 0.000 0.469 139 R N 0.568 121.016 120.500 -0.087 0.000 2.096 139 R HA -0.062 4.282 4.340 0.007 0.000 0.235 139 R C 1.793 177.876 176.300 -0.361 0.000 1.127 139 R CA 0.866 56.805 56.100 -0.268 0.000 0.968 139 R CB -0.157 30.079 30.300 -0.108 0.000 0.861 139 R HN 0.136 nan 8.270 nan 0.000 0.440 140 N N 0.623 119.182 118.700 -0.236 0.000 2.142 140 N HA -0.170 4.574 4.740 0.007 0.000 0.186 140 N C 1.388 176.722 175.510 -0.293 0.000 1.023 140 N CA 0.992 53.892 53.050 -0.249 0.000 0.852 140 N CB -0.556 37.837 38.487 -0.157 0.000 0.998 140 N HN 0.315 nan 8.380 nan 0.000 0.424 141 N N 0.724 119.283 118.700 -0.235 0.000 2.166 141 N HA -0.116 4.628 4.740 0.007 0.000 0.186 141 N C 1.450 176.790 175.510 -0.284 0.000 1.019 141 N CA 1.173 54.096 53.050 -0.211 0.000 0.856 141 N CB 0.047 38.453 38.487 -0.136 0.000 0.993 141 N HN 0.186 nan 8.380 nan 0.000 0.426 142 A N 1.627 124.207 122.820 -0.401 0.000 1.933 142 A HA -0.138 4.187 4.320 0.007 0.000 0.218 142 A C 2.271 179.400 177.584 -0.757 0.000 1.175 142 A CA 0.962 52.703 52.037 -0.494 0.000 0.628 142 A CB -0.602 17.912 19.000 -0.809 0.000 0.814 142 A HN 0.368 nan 8.150 nan 0.000 0.444 143 R N -0.404 119.401 120.500 -1.158 0.000 2.075 143 R HA -0.142 4.202 4.340 0.007 0.000 0.232 143 R C 2.175 178.102 176.300 -0.622 0.000 1.126 143 R CA 1.695 56.915 56.100 -1.467 0.000 0.963 143 R CB -0.286 29.346 30.300 -1.114 0.000 0.858 143 R HN 0.664 nan 8.270 nan 0.000 0.435 144 Q N 0.104 119.664 119.800 -0.400 0.000 2.226 144 Q HA -0.107 4.237 4.340 0.007 0.000 0.204 144 Q C 2.068 177.968 176.000 -0.168 0.000 0.975 144 Q CA 1.314 56.980 55.803 -0.228 0.000 0.866 144 Q CB 0.005 28.635 28.738 -0.181 0.000 0.915 144 Q HN 0.421 nan 8.270 nan 0.000 0.440 145 I N -0.332 120.136 120.570 -0.170 0.000 2.202 145 I HA -0.279 3.895 4.170 0.007 0.000 0.242 145 I C 1.736 177.780 176.117 -0.121 0.000 1.091 145 I CA 1.255 62.481 61.300 -0.123 0.000 1.368 145 I CB -0.066 37.870 38.000 -0.108 0.000 1.058 145 I HN 0.246 nan 8.210 nan 0.000 0.410 146 H N 0.186 119.156 119.070 -0.166 0.000 2.395 146 H HA -0.092 4.468 4.556 0.007 0.000 0.299 146 H C 2.120 177.407 175.328 -0.068 0.000 1.070 146 H CA 1.026 57.032 56.048 -0.069 0.000 1.356 146 H CB 0.026 29.786 29.762 -0.002 0.000 1.401 146 H HN 0.166 nan 8.280 nan 0.000 0.524 147 E N -0.088 120.109 120.200 -0.005 0.000 2.072 147 E HA -0.061 4.293 4.350 0.007 0.000 0.191 147 E C 2.628 179.209 176.600 -0.031 0.000 0.985 147 E CA 0.907 57.292 56.400 -0.026 0.000 0.801 147 E CB -0.910 28.750 29.700 -0.066 0.000 0.750 147 E HN 0.557 nan 8.360 nan 0.000 0.452 148 G N 1.173 109.942 108.800 -0.052 0.000 2.503 148 G HA2 -0.272 3.692 3.960 0.007 0.000 0.221 148 G HA3 -0.272 3.692 3.960 0.007 0.000 0.221 148 G C 1.462 176.338 174.900 -0.040 0.000 1.131 148 G CA 1.288 46.358 45.100 -0.050 0.000 0.756 148 G HN 0.410 nan 8.290 nan 0.000 0.572 149 A N -1.087 121.710 122.820 -0.038 0.000 2.345 149 A HA 0.572 4.897 4.320 0.007 0.000 0.225 149 A C 1.463 179.049 177.584 0.003 0.000 1.243 149 A CA 1.140 53.159 52.037 -0.029 0.000 0.875 149 A CB -0.014 18.955 19.000 -0.052 0.000 0.929 149 A HN 0.710 nan 8.150 nan 0.000 0.502 150 S N -1.868 113.841 115.700 0.015 0.000 3.586 150 S HA -0.128 4.346 4.470 0.007 0.000 0.309 150 S C -0.151 174.500 174.600 0.085 0.000 1.195 150 S CA 0.846 59.067 58.200 0.035 0.000 0.895 150 S CB -1.779 61.430 63.200 0.014 0.000 0.983 150 S HN 0.531 nan 8.310 nan 0.000 0.563 151 L N 1.076 122.370 121.223 0.117 0.000 2.329 151 L HA 0.549 4.893 4.340 0.007 0.000 0.279 151 L C -2.265 174.693 176.870 0.146 0.000 1.014 151 L CA -2.498 52.456 54.840 0.189 0.000 0.814 151 L CB 1.395 43.608 42.059 0.257 0.000 1.257 151 L HN -0.109 nan 8.230 nan 0.000 0.424 152 P HA 0.128 nan 4.420 nan 0.000 0.271 152 P C -1.286 175.757 177.300 -0.429 0.000 1.216 152 P CA 0.097 63.082 63.100 -0.191 0.000 0.776 152 P CB 0.393 32.010 31.700 -0.138 0.000 0.881 153 F N 3.613 123.038 119.950 -0.876 0.000 2.573 153 F HA 0.558 5.089 4.527 0.006 0.000 0.316 153 F C -1.625 173.683 175.800 -0.821 0.000 1.148 153 F CA -0.791 56.760 58.000 -0.750 0.000 0.940 153 F CB 1.063 39.779 39.000 -0.474 0.000 1.214 153 F HN 0.119 nan 8.300 nan 0.000 0.448 154 F N 4.434 124.127 119.950 -0.427 0.000 2.445 154 F HA 0.305 4.836 4.527 0.007 0.000 0.348 154 F C -0.134 175.481 175.800 -0.310 0.000 1.125 154 F CA -0.830 57.037 58.000 -0.221 0.000 0.983 154 F CB 1.591 40.517 39.000 -0.123 0.000 1.198 154 F HN 0.426 nan 8.300 nan 0.000 0.436 155 E N 3.640 123.857 120.200 0.029 0.000 2.129 155 E HA 0.380 4.735 4.350 0.007 0.000 0.283 155 E C -1.200 175.511 176.600 0.184 0.000 1.080 155 E CA -0.358 56.119 56.400 0.129 0.000 0.867 155 E CB 0.876 30.699 29.700 0.205 0.000 1.056 155 E HN 0.446 nan 8.360 nan 0.000 0.404 156 V N 6.282 126.313 119.914 0.194 0.000 2.347 156 V HA 0.205 4.329 4.120 0.007 0.000 0.280 156 V C -0.334 175.927 176.094 0.278 0.000 1.021 156 V CA -0.800 61.607 62.300 0.179 0.000 0.847 156 V CB 0.677 32.555 31.823 0.093 0.000 0.990 156 V HN 0.570 nan 8.190 nan 0.000 0.444 157 F N 6.246 126.254 119.950 0.096 0.000 2.375 157 F HA 0.486 5.017 4.527 0.007 0.000 0.362 157 F C 0.088 175.924 175.800 0.060 0.000 1.129 157 F CA -1.178 56.889 58.000 0.112 0.000 1.154 157 F CB 1.080 40.156 39.000 0.126 0.000 1.205 157 F HN 0.259 nan 8.300 nan 0.000 0.513 158 V N 6.501 126.476 119.914 0.102 0.000 2.370 158 V HA 0.079 4.203 4.120 0.007 0.000 0.257 158 V C -0.229 175.620 176.094 -0.409 0.000 1.064 158 V CA -0.151 62.064 62.300 -0.142 0.000 0.975 158 V CB 0.468 32.263 31.823 -0.047 0.000 1.067 158 V HN 0.554 nan 8.190 nan 0.000 0.485 159 D N 4.983 125.006 120.400 -0.627 0.000 2.477 159 D HA 0.576 5.221 4.640 0.007 0.000 0.239 159 D C -0.118 175.962 176.300 -0.367 0.000 1.102 159 D CA -0.065 53.461 54.000 -0.791 0.000 0.901 159 D CB 1.337 41.471 40.800 -1.111 0.000 1.026 159 D HN 0.593 nan 8.370 nan 0.000 0.515 160 A N 3.880 126.545 122.820 -0.258 0.000 2.350 160 A HA 0.771 5.095 4.320 0.007 0.000 0.324 160 A C -2.569 174.918 177.584 -0.161 0.000 1.118 160 A CA -1.439 50.482 52.037 -0.193 0.000 0.783 160 A CB 1.123 20.019 19.000 -0.174 0.000 1.236 160 A HN 0.346 nan 8.150 nan 0.000 0.457 161 P HA 0.205 nan 4.420 nan 0.000 0.274 161 P C 1.048 178.245 177.300 -0.172 0.000 1.237 161 P CA -0.567 62.456 63.100 -0.129 0.000 0.793 161 P CB 0.621 32.236 31.700 -0.142 0.000 0.977 162 L N 2.470 123.665 121.223 -0.047 0.000 2.013 162 L HA -0.251 4.093 4.340 0.007 0.000 0.212 162 L C 2.473 179.257 176.870 -0.143 0.000 1.073 162 L CA 1.964 56.779 54.840 -0.043 0.000 0.753 162 L CB -1.238 40.862 42.059 0.068 0.000 0.890 162 L HN 0.561 nan 8.230 nan 0.000 0.432 163 H N -2.037 116.982 119.070 -0.086 0.000 2.457 163 H HA -0.086 4.474 4.556 0.007 0.000 0.297 163 H C 1.859 177.105 175.328 -0.136 0.000 1.092 163 H CA 1.772 57.755 56.048 -0.109 0.000 1.309 163 H CB -0.723 29.001 29.762 -0.063 0.000 1.382 163 H HN 0.367 nan 8.280 nan 0.000 0.535 164 V N 0.834 120.357 119.914 -0.653 0.000 2.535 164 V HA -0.193 3.931 4.120 0.007 0.000 0.246 164 V C 3.035 178.954 176.094 -0.293 0.000 1.045 164 V CA 1.235 63.272 62.300 -0.439 0.000 1.058 164 V CB -0.606 30.956 31.823 -0.434 0.000 0.689 164 V HN 0.520 nan 8.190 nan 0.000 0.461 165 C N 0.020 119.134 119.300 -0.310 0.000 2.453 165 C HA -0.149 4.315 4.460 0.007 0.000 0.277 165 C C 2.761 177.409 174.990 -0.571 0.000 1.262 165 C CA 1.273 60.111 59.018 -0.300 0.000 1.718 165 C CB -0.761 26.873 27.740 -0.175 0.000 2.031 165 C HN 0.684 nan 8.230 nan 0.000 0.480 166 E N 0.882 120.562 120.200 -0.867 0.000 2.118 166 E HA -0.306 4.048 4.350 0.007 0.000 0.195 166 E C 2.181 178.567 176.600 -0.357 0.000 0.992 166 E CA 1.678 57.553 56.400 -0.876 0.000 0.804 166 E CB -0.159 29.186 29.700 -0.593 0.000 0.741 166 E HN 0.695 nan 8.360 nan 0.000 0.458 167 Q N 0.857 120.513 119.800 -0.240 0.000 2.050 167 Q HA -0.180 4.164 4.340 0.007 0.000 0.202 167 Q C 2.001 177.934 176.000 -0.110 0.000 0.980 167 Q CA 1.831 57.557 55.803 -0.128 0.000 0.840 167 Q CB -0.176 28.512 28.738 -0.084 0.000 0.898 167 Q HN 0.179 nan 8.270 nan 0.000 0.424 168 R N 0.435 120.858 120.500 -0.127 0.000 2.080 168 R HA -0.135 4.209 4.340 0.007 0.000 0.236 168 R C 0.526 176.800 176.300 -0.044 0.000 1.137 168 R CA 1.086 57.139 56.100 -0.078 0.000 0.943 168 R CB -0.654 29.602 30.300 -0.073 0.000 0.846 168 R HN 0.366 nan 8.270 nan 0.000 0.431 169 D N 0.112 120.492 120.400 -0.034 0.000 2.730 169 D HA -0.151 4.493 4.640 0.007 0.000 0.227 169 D C 0.828 177.156 176.300 0.047 0.000 1.196 169 D CA 0.572 54.612 54.000 0.067 0.000 0.620 169 D CB -0.605 40.217 40.800 0.036 0.000 1.012 169 D HN 0.085 nan 8.370 nan 0.000 0.411 170 V N 0.447 120.386 119.914 0.043 0.000 2.380 170 V HA -0.246 3.878 4.120 0.007 0.000 0.251 170 V C 1.975 178.074 176.094 0.009 0.000 1.063 170 V CA 2.388 64.698 62.300 0.016 0.000 1.055 170 V CB -0.021 31.808 31.823 0.009 0.000 0.657 170 V HN 0.399 nan 8.190 nan 0.000 0.455 171 K N -1.125 119.285 120.400 0.017 0.000 2.373 171 K HA 0.345 4.669 4.320 0.007 0.000 0.202 171 K C 1.197 177.781 176.600 -0.027 0.000 1.025 171 K CA 0.572 56.855 56.287 -0.007 0.000 1.115 171 K CB 0.620 33.115 32.500 -0.008 0.000 0.858 171 K HN 0.617 nan 8.250 nan 0.000 0.525 172 G N 1.522 110.312 108.800 -0.018 0.000 2.162 172 G HA2 -0.308 3.657 3.960 0.007 0.000 0.260 172 G HA3 -0.308 3.657 3.960 0.007 0.000 0.260 172 G C 0.774 175.608 174.900 -0.110 0.000 0.976 172 G CA 0.333 45.408 45.100 -0.043 0.000 0.655 172 G HN 0.249 nan 8.290 nan 0.000 0.533 173 L N -1.383 119.733 121.223 -0.177 0.000 2.046 173 L HA -0.053 4.291 4.340 0.007 0.000 0.208 173 L C 2.604 179.067 176.870 -0.678 0.000 1.077 173 L CA 1.799 56.368 54.840 -0.451 0.000 0.747 173 L CB -0.428 41.309 42.059 -0.537 0.000 0.896 173 L HN 0.363 nan 8.230 nan 0.000 0.432 174 Y N -0.205 119.799 120.300 -0.493 0.000 2.200 174 Y HA -0.250 4.305 4.550 0.008 0.000 0.290 174 Y C 2.699 178.442 175.900 -0.262 0.000 1.137 174 Y CA 1.343 59.197 58.100 -0.410 0.000 1.163 174 Y CB -0.254 38.089 38.460 -0.196 0.000 0.988 174 Y HN 0.051 nan 8.280 nan 0.000 0.518 175 K N 0.848 121.225 120.400 -0.038 0.000 2.032 175 K HA -0.225 4.100 4.320 0.007 0.000 0.209 175 K C 1.882 178.426 176.600 -0.094 0.000 1.048 175 K CA 1.631 57.887 56.287 -0.051 0.000 0.927 175 K CB -0.114 32.362 32.500 -0.040 0.000 0.712 175 K HN 0.294 nan 8.250 nan 0.000 0.441 176 K N -0.009 120.301 120.400 -0.149 0.000 2.057 176 K HA -0.128 4.196 4.320 0.007 0.000 0.207 176 K C 2.199 178.699 176.600 -0.166 0.000 1.049 176 K CA 1.220 57.416 56.287 -0.151 0.000 0.931 176 K CB -0.179 32.217 32.500 -0.174 0.000 0.714 176 K HN 0.173 nan 8.250 nan 0.000 0.440 177 A N 1.935 124.589 122.820 -0.275 0.000 1.865 177 A HA -0.204 4.121 4.320 0.007 0.000 0.217 177 A C 2.065 179.597 177.584 -0.087 0.000 1.191 177 A CA 1.483 53.385 52.037 -0.225 0.000 0.623 177 A CB -0.413 18.343 19.000 -0.407 0.000 0.826 177 A HN 0.140 nan 8.150 nan 0.000 0.444 178 R N -0.359 120.104 120.500 -0.062 0.000 2.127 178 R HA -0.074 4.270 4.340 0.007 0.000 0.238 178 R C 2.139 178.427 176.300 -0.019 0.000 1.134 178 R CA 1.353 57.444 56.100 -0.015 0.000 0.975 178 R CB -1.233 29.067 30.300 -0.001 0.000 0.865 178 R HN 0.550 nan 8.270 nan 0.000 0.447 179 A N -0.289 122.510 122.820 -0.036 0.000 2.206 179 A HA 0.231 4.556 4.320 0.007 0.000 0.211 179 A C 1.371 178.941 177.584 -0.023 0.000 1.158 179 A CA 1.014 53.034 52.037 -0.029 0.000 0.761 179 A CB -0.109 18.870 19.000 -0.036 0.000 0.801 179 A HN 0.422 nan 8.150 nan 0.000 0.473 180 G N -0.928 107.857 108.800 -0.025 0.000 2.132 180 G HA2 -0.246 3.718 3.960 0.007 0.000 0.234 180 G HA3 -0.246 3.718 3.960 0.007 0.000 0.234 180 G C 0.384 175.272 174.900 -0.019 0.000 0.989 180 G CA 0.614 45.706 45.100 -0.014 0.000 0.676 180 G HN 0.557 nan 8.290 nan 0.000 0.522 181 E N -0.779 119.399 120.200 -0.038 0.000 2.452 181 E HA 0.360 4.714 4.350 0.007 0.000 0.197 181 E C 0.713 177.288 176.600 -0.043 0.000 1.022 181 E CA 0.367 56.744 56.400 -0.038 0.000 0.890 181 E CB 0.481 30.153 29.700 -0.047 0.000 0.918 181 E HN 0.631 nan 8.360 nan 0.000 0.496 182 I N 2.143 122.680 120.570 -0.056 0.000 2.476 182 I HA 0.146 4.320 4.170 0.007 0.000 0.281 182 I C -0.444 175.676 176.117 0.004 0.000 1.040 182 I CA -0.926 60.350 61.300 -0.040 0.000 1.094 182 I CB 1.397 39.344 38.000 -0.087 0.000 1.219 182 I HN -0.104 nan 8.210 nan 0.000 0.450 183 K N 4.486 124.901 120.400 0.024 0.000 2.168 183 K HA 0.576 4.900 4.320 0.007 0.000 0.258 183 K C 0.843 177.483 176.600 0.067 0.000 1.010 183 K CA 0.150 56.465 56.287 0.046 0.000 0.929 183 K CB 0.924 33.450 32.500 0.044 0.000 0.998 183 K HN 0.749 nan 8.250 nan 0.000 0.479 184 G N 1.671 110.518 108.800 0.078 0.000 2.273 184 G HA2 -0.302 3.662 3.960 0.007 0.000 0.280 184 G HA3 -0.302 3.662 3.960 0.007 0.000 0.280 184 G C -0.502 174.428 174.900 0.050 0.000 1.047 184 G CA 0.120 45.265 45.100 0.075 0.000 0.869 184 G HN 0.604 nan 8.290 nan 0.000 0.502 185 F N 1.822 121.725 119.950 -0.079 0.000 2.443 185 F HA 0.493 5.024 4.527 0.006 0.000 0.353 185 F C 1.315 177.060 175.800 -0.092 0.000 1.101 185 F CA 0.114 58.025 58.000 -0.149 0.000 1.226 185 F CB 0.778 39.657 39.000 -0.202 0.000 1.140 185 F HN 0.076 nan 8.300 nan 0.000 0.557 186 T N 5.214 119.364 114.554 -0.673 0.000 2.822 186 T HA 0.346 4.700 4.350 0.007 0.000 0.288 186 T C 0.943 175.586 174.700 -0.095 0.000 0.991 186 T CA 1.369 63.261 62.100 -0.346 0.000 1.176 186 T CB -0.057 68.558 68.868 -0.422 0.000 0.951 186 T HN 1.070 nan 8.240 nan 0.000 0.526 187 G N 2.705 111.541 108.800 0.059 0.000 2.234 187 G HA2 -0.217 3.747 3.960 0.007 0.000 0.235 187 G HA3 -0.217 3.747 3.960 0.007 0.000 0.235 187 G C 0.728 175.738 174.900 0.183 0.000 0.997 187 G CA 0.280 45.475 45.100 0.158 0.000 0.623 187 G HN 0.656 nan 8.290 nan 0.000 0.514 188 I N -0.871 119.809 120.570 0.184 0.000 3.570 188 I HA 0.294 4.468 4.170 0.007 0.000 0.270 188 I C 1.119 177.308 176.117 0.121 0.000 1.162 188 I CA 0.932 62.333 61.300 0.169 0.000 1.413 188 I CB 0.489 38.612 38.000 0.205 0.000 1.437 188 I HN 0.083 nan 8.210 nan 0.000 0.457 189 D N 0.510 120.979 120.400 0.116 0.000 2.673 189 D HA 0.244 4.888 4.640 0.007 0.000 0.278 189 D C -0.500 175.850 176.300 0.084 0.000 1.393 189 D CA 0.246 54.300 54.000 0.091 0.000 0.805 189 D CB 0.769 41.620 40.800 0.085 0.000 1.110 189 D HN -0.027 nan 8.370 nan 0.000 0.476 190 S N -0.505 115.242 115.700 0.079 0.000 2.535 190 S HA 0.368 4.842 4.470 0.007 0.000 0.272 190 S C -1.299 173.343 174.600 0.069 0.000 1.149 190 S CA -0.665 57.576 58.200 0.068 0.000 0.888 190 S CB 1.516 64.723 63.200 0.011 0.000 1.110 190 S HN 0.063 nan 8.310 nan 0.000 0.463 191 E N 1.353 121.608 120.200 0.092 0.000 2.319 191 E HA 0.509 4.863 4.350 0.007 0.000 0.268 191 E C -1.645 174.981 176.600 0.044 0.000 1.050 191 E CA -0.293 56.163 56.400 0.093 0.000 0.878 191 E CB 0.826 30.606 29.700 0.133 0.000 1.066 191 E HN 0.493 nan 8.360 nan 0.000 0.406 192 Y N 1.741 122.017 120.300 -0.040 0.000 2.326 192 Y HA 0.301 4.855 4.550 0.007 0.000 0.329 192 Y C -1.116 174.764 175.900 -0.033 0.000 0.973 192 Y CA -0.665 57.390 58.100 -0.075 0.000 1.162 192 Y CB 1.174 39.613 38.460 -0.035 0.000 1.147 192 Y HN 0.479 nan 8.280 nan 0.000 0.456 193 E N 6.436 126.210 120.200 -0.710 0.000 1.993 193 E HA 0.181 4.535 4.350 0.007 0.000 0.271 193 E C -0.719 175.426 176.600 -0.759 0.000 1.008 193 E CA -0.615 55.488 56.400 -0.495 0.000 0.814 193 E CB 0.659 30.220 29.700 -0.232 0.000 1.098 193 E HN 0.530 nan 8.360 nan 0.000 0.407 194 K N 3.402 123.482 120.400 -0.534 0.000 2.524 194 K HA 0.023 4.348 4.320 0.007 0.000 0.279 194 K C -2.227 174.089 176.600 -0.474 0.000 0.993 194 K CA -1.099 54.872 56.287 -0.526 0.000 1.030 194 K CB -0.250 32.152 32.500 -0.164 0.000 0.891 194 K HN 0.197 nan 8.250 nan 0.000 0.488 195 P HA -0.008 nan 4.420 nan 0.000 0.268 195 P C -0.143 177.069 177.300 -0.147 0.000 1.204 195 P CA 0.230 63.156 63.100 -0.290 0.000 0.768 195 P CB 0.697 32.261 31.700 -0.227 0.000 0.842 196 E N 1.994 122.150 120.200 -0.072 0.000 2.216 196 E HA 0.137 4.491 4.350 0.007 0.000 0.192 196 E C 0.665 177.275 176.600 0.017 0.000 0.973 196 E CA 0.282 56.671 56.400 -0.018 0.000 0.851 196 E CB 0.209 29.896 29.700 -0.022 0.000 0.804 196 E HN 0.450 nan 8.360 nan 0.000 0.477 197 A N 1.729 124.559 122.820 0.017 0.000 2.956 197 A HA 0.276 4.600 4.320 0.007 0.000 0.294 197 A C -2.472 175.151 177.584 0.066 0.000 0.993 197 A CA -0.998 51.063 52.037 0.040 0.000 1.032 197 A CB -0.094 18.921 19.000 0.026 0.000 1.129 197 A HN 0.018 nan 8.150 nan 0.000 0.505 198 P HA 0.218 nan 4.420 nan 0.000 0.271 198 P C 0.195 177.571 177.300 0.126 0.000 1.218 198 P CA 0.114 63.291 63.100 0.129 0.000 0.780 198 P CB 1.100 32.912 31.700 0.187 0.000 0.901 199 E N 0.214 120.499 120.200 0.141 0.000 2.204 199 E HA -0.023 4.331 4.350 0.007 0.000 0.195 199 E C 0.351 177.008 176.600 0.095 0.000 0.990 199 E CA 1.117 57.597 56.400 0.133 0.000 0.821 199 E CB -0.187 29.633 29.700 0.201 0.000 0.750 199 E HN 0.243 nan 8.360 nan 0.000 0.477 200 L N -1.012 120.274 121.223 0.106 0.000 2.505 200 L HA 0.370 4.715 4.340 0.007 0.000 0.259 200 L C -1.761 175.175 176.870 0.109 0.000 0.952 200 L CA -0.877 54.006 54.840 0.073 0.000 0.840 200 L CB 2.246 44.322 42.059 0.028 0.000 1.358 200 L HN -0.291 nan 8.230 nan 0.000 0.409 201 V N 5.205 125.162 119.914 0.071 0.000 2.409 201 V HA 0.504 4.628 4.120 0.007 0.000 0.291 201 V C -0.280 175.784 176.094 -0.050 0.000 1.020 201 V CA -0.567 61.756 62.300 0.039 0.000 0.848 201 V CB 1.530 33.384 31.823 0.050 0.000 0.990 201 V HN 0.581 nan 8.190 nan 0.000 0.430 202 L N 5.443 126.604 121.223 -0.103 0.000 2.264 202 L HA 0.518 4.862 4.340 0.007 0.000 0.289 202 L C 0.296 177.067 176.870 -0.165 0.000 1.044 202 L CA -0.624 54.147 54.840 -0.116 0.000 0.807 202 L CB 1.153 43.152 42.059 -0.100 0.000 1.192 202 L HN 0.455 nan 8.230 nan 0.000 0.425 203 K N 2.479 122.804 120.400 -0.126 0.000 2.180 203 K HA 0.127 4.451 4.320 0.007 0.000 0.250 203 K C 1.200 177.733 176.600 -0.111 0.000 1.135 203 K CA -0.091 56.121 56.287 -0.126 0.000 1.037 203 K CB 0.544 32.990 32.500 -0.089 0.000 1.624 203 K HN 0.666 nan 8.250 nan 0.000 0.382 204 T N -2.304 112.172 114.554 -0.130 0.000 3.085 204 T HA -0.111 4.243 4.350 0.007 0.000 0.263 204 T C 1.088 175.728 174.700 -0.100 0.000 1.127 204 T CA 0.726 62.761 62.100 -0.109 0.000 1.103 204 T CB 0.033 68.832 68.868 -0.115 0.000 0.921 204 T HN 0.369 nan 8.240 nan 0.000 0.510 205 D N 2.716 123.051 120.400 -0.109 0.000 2.144 205 D HA -0.104 4.541 4.640 0.007 0.000 0.200 205 D C 1.625 177.883 176.300 -0.069 0.000 0.978 205 D CA 1.361 55.303 54.000 -0.097 0.000 0.833 205 D CB -0.506 40.232 40.800 -0.104 0.000 0.961 205 D HN 0.654 nan 8.370 nan 0.000 0.470 206 S N -0.994 114.669 115.700 -0.062 0.000 2.661 206 S HA 0.455 4.929 4.470 0.007 0.000 0.245 206 S C -0.134 174.439 174.600 -0.045 0.000 1.117 206 S CA -0.900 57.273 58.200 -0.046 0.000 1.091 206 S CB -0.520 62.658 63.200 -0.038 0.000 0.887 206 S HN 0.494 nan 8.310 nan 0.000 0.491 207 C N 0.782 120.052 119.300 -0.050 0.000 3.303 207 C HA 0.609 5.074 4.460 0.007 0.000 0.340 207 C C -1.693 173.267 174.990 -0.049 0.000 1.274 207 C CA -0.531 58.458 59.018 -0.049 0.000 1.234 207 C CB 0.642 28.348 27.740 -0.056 0.000 1.532 207 C HN 0.515 nan 8.230 nan 0.000 0.483 208 D N 1.560 121.934 120.400 -0.045 0.000 2.312 208 D HA 0.355 4.999 4.640 0.007 0.000 0.248 208 D C 1.229 177.500 176.300 -0.048 0.000 1.086 208 D CA -0.356 53.619 54.000 -0.041 0.000 0.948 208 D CB 1.526 42.306 40.800 -0.033 0.000 1.162 208 D HN 0.373 nan 8.370 nan 0.000 0.446 209 V N 1.832 121.720 119.914 -0.043 0.000 2.252 209 V HA -0.324 3.800 4.120 0.007 0.000 0.249 209 V C 1.820 177.884 176.094 -0.051 0.000 1.056 209 V CA 1.982 64.254 62.300 -0.047 0.000 1.022 209 V CB -0.680 31.122 31.823 -0.036 0.000 0.641 209 V HN 0.555 nan 8.190 nan 0.000 0.445 210 N N -0.220 118.457 118.700 -0.039 0.000 2.223 210 N HA -0.196 4.548 4.740 0.007 0.000 0.185 210 N C 1.424 176.893 175.510 -0.069 0.000 1.016 210 N CA 1.444 54.470 53.050 -0.040 0.000 0.863 210 N CB -0.149 38.332 38.487 -0.011 0.000 0.983 210 N HN 0.567 nan 8.380 nan 0.000 0.429 211 D N -0.132 120.231 120.400 -0.062 0.000 2.183 211 D HA -0.025 4.619 4.640 0.007 0.000 0.203 211 D C 1.795 178.041 176.300 -0.091 0.000 0.969 211 D CA 0.592 54.549 54.000 -0.072 0.000 0.842 211 D CB -0.094 40.672 40.800 -0.056 0.000 0.957 211 D HN 0.273 nan 8.370 nan 0.000 0.484 212 C N -0.178 119.069 119.300 -0.087 0.000 2.429 212 C HA -0.066 4.399 4.460 0.007 0.000 0.277 212 C C 2.792 177.710 174.990 -0.120 0.000 1.262 212 C CA 0.233 59.194 59.018 -0.095 0.000 1.733 212 C CB -0.709 26.980 27.740 -0.084 0.000 2.010 212 C HN 0.191 nan 8.230 nan 0.000 0.483 213 V N 0.216 120.046 119.914 -0.139 0.000 2.295 213 V HA -0.231 3.893 4.120 0.007 0.000 0.246 213 V C 2.579 178.504 176.094 -0.282 0.000 1.049 213 V CA 1.916 64.094 62.300 -0.204 0.000 1.024 213 V CB -0.715 30.980 31.823 -0.214 0.000 0.648 213 V HN 0.438 nan 8.190 nan 0.000 0.447 214 Q N -0.198 119.444 119.800 -0.263 0.000 2.135 214 Q HA -0.226 4.118 4.340 0.007 0.000 0.204 214 Q C 2.266 178.150 176.000 -0.193 0.000 0.981 214 Q CA 1.751 57.400 55.803 -0.256 0.000 0.856 214 Q CB -0.458 28.175 28.738 -0.174 0.000 0.902 214 Q HN 0.681 nan 8.270 nan 0.000 0.425 215 Q N -0.861 118.850 119.800 -0.149 0.000 2.124 215 Q HA -0.121 4.223 4.340 0.007 0.000 0.202 215 Q C 2.012 177.928 176.000 -0.139 0.000 0.977 215 Q CA 1.596 57.326 55.803 -0.121 0.000 0.850 215 Q CB 0.025 28.707 28.738 -0.093 0.000 0.901 215 Q HN 0.262 nan 8.270 nan 0.000 0.429 216 V N -0.123 119.695 119.914 -0.161 0.000 2.323 216 V HA -0.201 3.923 4.120 0.007 0.000 0.244 216 V C 2.251 178.213 176.094 -0.221 0.000 1.041 216 V CA 1.294 63.489 62.300 -0.176 0.000 1.025 216 V CB -0.594 31.135 31.823 -0.157 0.000 0.656 216 V HN 0.155 nan 8.190 nan 0.000 0.451 217 V N 0.113 119.874 119.914 -0.255 0.000 2.324 217 V HA -0.312 3.812 4.120 0.007 0.000 0.250 217 V C 2.487 178.457 176.094 -0.206 0.000 1.060 217 V CA 2.248 64.386 62.300 -0.270 0.000 1.042 217 V CB -0.676 30.894 31.823 -0.421 0.000 0.650 217 V HN 0.618 nan 8.190 nan 0.000 0.450 218 E N -0.489 119.603 120.200 -0.181 0.000 2.150 218 E HA -0.214 4.140 4.350 0.007 0.000 0.193 218 E C 2.106 178.622 176.600 -0.140 0.000 0.985 218 E CA 1.189 57.508 56.400 -0.135 0.000 0.814 218 E CB -0.170 29.465 29.700 -0.109 0.000 0.752 218 E HN 0.488 nan 8.360 nan 0.000 0.466 219 L N 0.909 122.026 121.223 -0.177 0.000 2.017 219 L HA -0.178 4.166 4.340 0.007 0.000 0.208 219 L C 1.989 178.672 176.870 -0.312 0.000 1.073 219 L CA 1.624 56.329 54.840 -0.225 0.000 0.745 219 L CB -0.344 41.560 42.059 -0.258 0.000 0.894 219 L HN 0.097 nan 8.230 nan 0.000 0.432 220 L N -0.272 120.746 121.223 -0.342 0.000 2.046 220 L HA -0.198 4.146 4.340 0.007 0.000 0.208 220 L C 2.440 179.207 176.870 -0.173 0.000 1.077 220 L CA 1.100 55.743 54.840 -0.328 0.000 0.747 220 L CB -0.886 41.019 42.059 -0.256 0.000 0.896 220 L HN 0.390 nan 8.230 nan 0.000 0.432 221 N N 0.684 119.306 118.700 -0.130 0.000 2.018 221 N HA -0.256 4.488 4.740 0.007 0.000 0.196 221 N C 1.734 177.211 175.510 -0.055 0.000 1.043 221 N CA 1.987 54.993 53.050 -0.073 0.000 0.856 221 N CB -0.407 38.042 38.487 -0.063 0.000 1.042 221 N HN 0.531 nan 8.380 nan 0.000 0.423 222 E N 0.499 120.659 120.200 -0.067 0.000 2.204 222 E HA -0.108 4.246 4.350 0.007 0.000 0.195 222 E C 1.105 177.696 176.600 -0.016 0.000 0.990 222 E CA 1.030 57.407 56.400 -0.038 0.000 0.821 222 E CB 0.062 29.739 29.700 -0.038 0.000 0.750 222 E HN 0.111 nan 8.360 nan 0.000 0.477 223 R N 0.464 120.942 120.500 -0.038 0.000 2.359 223 R HA 0.077 4.421 4.340 0.007 0.000 0.231 223 R C -0.147 176.190 176.300 0.062 0.000 0.913 223 R CA 0.705 56.826 56.100 0.036 0.000 1.075 223 R CB -0.073 30.267 30.300 0.067 0.000 1.087 223 R HN 0.316 nan 8.270 nan 0.000 0.515 224 D N -0.455 119.959 120.400 0.023 0.000 2.981 224 D HA -0.176 4.468 4.640 0.007 0.000 0.203 224 D C 0.981 177.306 176.300 0.042 0.000 1.049 224 D CA 0.716 54.739 54.000 0.038 0.000 1.003 224 D CB -0.768 40.069 40.800 0.062 0.000 1.085 224 D HN 0.173 nan 8.370 nan 0.000 0.432 225 I N -0.021 120.566 120.570 0.029 0.000 2.353 225 I HA -0.069 4.106 4.170 0.007 0.000 0.248 225 I C 1.193 177.315 176.117 0.007 0.000 1.119 225 I CA 1.030 62.349 61.300 0.032 0.000 1.417 225 I CB -0.206 37.824 38.000 0.050 0.000 1.078 225 I HN -0.021 nan 8.210 nan 0.000 0.421 226 L N 0.703 121.918 121.223 -0.014 0.000 2.325 226 L HA 0.436 4.780 4.340 0.007 0.000 0.278 226 L C -1.969 174.905 176.870 0.007 0.000 1.023 226 L CA -1.600 53.237 54.840 -0.004 0.000 0.811 226 L CB 0.533 42.575 42.059 -0.028 0.000 1.249 226 L HN -0.137 nan 8.230 nan 0.000 0.431 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.118 63.100 0.030 0.000 0.800 227 P CB 0.000 31.728 31.700 0.046 0.000 0.726