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 3n1h_1_A DATA FIRST_RESID 55 DATA SEQUENCE GRVFAPYSVF KGKAALSAEP RLPTFNRLDS GGVKLNRRGV IMLTFWPSVG DATA SEQUENCE ERKYDWEKRQ LFALSATEVG SLISMGTRDS SEFFHDPSML SSNAGQVRKS DATA SEQUENCE LSIKPNADGS GYFISLSVVN NNLKTNDRFT VPVTTAEFAV MRTAFSFALP DATA SEQUENCE HIMGWDRFTN R 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.866 174.900 -0.057 0.000 0.946 55 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 56 R N -1.404 119.047 120.500 -0.082 0.000 2.738 56 R HA 0.673 5.013 4.340 -0.000 0.000 0.275 56 R C -0.449 175.669 176.300 -0.304 0.000 1.121 56 R CA -0.476 55.480 56.100 -0.240 0.000 1.207 56 R CB 0.465 30.544 30.300 -0.369 0.000 1.141 56 R HN 0.347 nan 8.270 nan 0.000 0.571 57 V N 0.842 120.454 119.914 -0.504 0.000 2.686 57 V HA 0.401 4.520 4.120 -0.000 0.000 0.306 57 V C -1.389 174.346 176.094 -0.598 0.000 1.065 57 V CA -0.652 61.425 62.300 -0.371 0.000 0.894 57 V CB 1.572 33.292 31.823 -0.173 0.000 1.004 57 V HN 0.539 nan 8.190 nan 0.000 0.424 58 F N 3.164 123.113 119.950 -0.001 0.000 2.434 58 F HA 0.752 5.279 4.527 -0.000 0.000 0.355 58 F C 0.396 176.196 175.800 0.000 0.000 1.115 58 F CA -0.469 57.529 58.000 -0.004 0.000 1.010 58 F CB 1.991 40.979 39.000 -0.021 0.000 1.234 58 F HN 0.545 nan 8.300 nan 0.000 0.439 59 A N 4.114 127.017 122.820 0.138 0.000 3.474 59 A HA 0.428 4.748 4.320 -0.000 0.000 0.251 59 A C -2.763 174.889 177.584 0.113 0.000 1.062 59 A CA -0.985 51.114 52.037 0.104 0.000 0.945 59 A CB -0.299 18.736 19.000 0.059 0.000 1.296 59 A HN 0.349 nan 8.150 nan 0.000 0.592 60 P HA 0.181 nan 4.420 nan 0.000 0.272 60 P C -1.007 176.395 177.300 0.170 0.000 1.223 60 P CA 0.051 63.237 63.100 0.142 0.000 0.784 60 P CB 0.660 32.434 31.700 0.123 0.000 0.923 61 Y N 1.477 121.811 120.300 0.056 0.000 2.326 61 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 61 Y C -0.540 175.345 175.900 -0.026 0.000 1.023 61 Y CA -0.145 57.969 58.100 0.023 0.000 1.143 61 Y CB 0.979 39.454 38.460 0.025 0.000 1.183 61 Y HN 0.264 nan 8.280 nan 0.000 0.485 62 S N 4.534 119.849 115.700 -0.643 0.000 2.513 62 S HA 0.737 5.207 4.470 -0.000 0.000 0.299 62 S C -1.415 172.605 174.600 -0.967 0.000 1.087 62 S CA -0.795 56.972 58.200 -0.721 0.000 1.012 62 S CB 1.801 64.688 63.200 -0.522 0.000 1.044 62 S HN 0.456 nan 8.310 nan 0.000 0.485 63 V N 3.420 122.745 119.914 -0.981 0.000 2.443 63 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 63 V C -1.549 174.043 176.094 -0.837 0.000 1.021 63 V CA -0.545 61.337 62.300 -0.697 0.000 0.848 63 V CB 0.758 32.313 31.823 -0.447 0.000 0.998 63 V HN 0.815 nan 8.190 nan 0.000 0.424 64 F N 4.769 124.523 119.950 -0.327 0.000 2.402 64 F HA 0.705 5.232 4.527 -0.000 0.000 0.355 64 F C 0.477 176.210 175.800 -0.112 0.000 1.123 64 F CA -0.552 57.215 58.000 -0.389 0.000 1.021 64 F CB 1.501 40.295 39.000 -0.344 0.000 1.160 64 F HN 0.265 nan 8.300 nan 0.000 0.451 65 K N 0.951 121.413 120.400 0.102 0.000 2.246 65 K HA 0.517 4.837 4.320 -0.000 0.000 0.239 65 K C 1.211 177.941 176.600 0.216 0.000 1.089 65 K CA -0.478 55.891 56.287 0.136 0.000 0.892 65 K CB 0.719 33.254 32.500 0.058 0.000 1.334 65 K HN 0.578 nan 8.250 nan 0.000 0.507 66 G N 1.071 109.953 108.800 0.137 0.000 2.476 66 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 66 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 66 G C 1.054 176.019 174.900 0.108 0.000 1.164 66 G CA 1.063 46.224 45.100 0.102 0.000 0.768 66 G HN 0.334 nan 8.290 nan 0.000 0.560 67 K N -0.118 120.364 120.400 0.137 0.000 2.348 67 K HA 0.512 4.832 4.320 -0.000 0.000 0.194 67 K C 0.585 177.298 176.600 0.188 0.000 1.052 67 K CA 0.726 57.096 56.287 0.138 0.000 1.004 67 K CB 1.170 33.749 32.500 0.131 0.000 0.873 67 K HN 0.369 nan 8.250 nan 0.000 0.523 68 A N 0.508 123.447 122.820 0.198 0.000 2.599 68 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 68 A C -1.680 175.797 177.584 -0.179 0.000 1.101 68 A CA -0.469 51.626 52.037 0.097 0.000 0.674 68 A CB 1.179 20.254 19.000 0.126 0.000 1.277 68 A HN 0.067 nan 8.150 nan 0.000 0.419 69 A N -0.510 121.874 122.820 -0.726 0.000 2.350 69 A HA 0.887 5.207 4.320 -0.000 0.000 0.318 69 A C -1.259 175.623 177.584 -1.170 0.000 1.132 69 A CA -0.493 50.764 52.037 -1.300 0.000 0.811 69 A CB 1.400 18.997 19.000 -2.337 0.000 1.313 69 A HN 2.132 nan 8.150 nan 0.000 0.454 70 L N 1.020 121.600 121.223 -1.071 0.000 2.464 70 L HA 0.751 5.091 4.340 -0.000 0.000 0.266 70 L C -0.282 176.279 176.870 -0.515 0.000 0.965 70 L CA 0.134 54.492 54.840 -0.804 0.000 0.833 70 L CB 2.093 43.713 42.059 -0.733 0.000 1.296 70 L HN 1.018 nan 8.230 nan 0.000 0.405 71 S N 3.502 119.147 115.700 -0.093 0.000 2.599 71 S HA 1.026 5.496 4.470 -0.000 0.000 0.287 71 S C -0.831 173.808 174.600 0.065 0.000 1.105 71 S CA -0.147 58.061 58.200 0.014 0.000 0.899 71 S CB 1.905 65.246 63.200 0.235 0.000 1.100 71 S HN 1.367 nan 8.310 nan 0.000 0.482 72 A N 0.992 123.892 122.820 0.132 0.000 2.393 72 A HA 0.866 5.186 4.320 -0.000 0.000 0.306 72 A C -0.760 176.930 177.584 0.176 0.000 1.050 72 A CA -0.555 51.599 52.037 0.196 0.000 0.724 72 A CB 1.553 20.792 19.000 0.399 0.000 1.248 72 A HN 0.926 nan 8.150 nan 0.000 0.424 73 E N 1.937 122.197 120.200 0.100 0.000 2.335 73 E HA 0.515 4.865 4.350 -0.000 0.000 0.280 73 E C -2.983 173.618 176.600 0.002 0.000 0.918 73 E CA -1.939 54.505 56.400 0.073 0.000 0.765 73 E CB 2.741 32.496 29.700 0.092 0.000 1.218 73 E HN 0.425 nan 8.360 nan 0.000 0.425 74 P HA 0.187 nan 4.420 nan 0.000 0.274 74 P C -1.247 176.036 177.300 -0.028 0.000 1.231 74 P CA -0.274 62.802 63.100 -0.040 0.000 0.790 74 P CB 0.536 32.231 31.700 -0.009 0.000 0.951 75 R N 2.970 123.451 120.500 -0.032 0.000 2.451 75 R HA 0.386 4.726 4.340 -0.000 0.000 0.307 75 R C -0.442 175.851 176.300 -0.011 0.000 0.965 75 R CA -0.691 55.395 56.100 -0.024 0.000 0.865 75 R CB 0.457 30.746 30.300 -0.019 0.000 1.174 75 R HN 0.458 nan 8.270 nan 0.000 0.455 76 L N 5.664 126.889 121.223 0.003 0.000 2.482 76 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 76 L C -1.619 175.279 176.870 0.047 0.000 1.228 76 L CA -1.529 53.337 54.840 0.043 0.000 0.827 76 L CB 0.267 42.360 42.059 0.057 0.000 1.099 76 L HN 0.483 nan 8.230 nan 0.000 0.494 77 P HA 0.155 nan 4.420 nan 0.000 0.276 77 P C -0.866 176.498 177.300 0.107 0.000 1.252 77 P CA -0.445 62.673 63.100 0.029 0.000 0.802 77 P CB 0.944 32.628 31.700 -0.028 0.000 1.035 78 T N -1.677 112.889 114.554 0.019 0.000 2.925 78 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 78 T C -0.596 174.117 174.700 0.022 0.000 1.021 78 T CA -0.437 61.730 62.100 0.112 0.000 1.042 78 T CB 0.426 69.319 68.868 0.042 0.000 1.037 78 T HN 0.117 nan 8.240 nan 0.000 0.481 79 F N 0.863 120.799 119.950 -0.023 0.000 2.546 79 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 79 F C 0.190 175.976 175.800 -0.023 0.000 1.076 79 F CA -1.344 56.640 58.000 -0.026 0.000 0.928 79 F CB 1.962 40.938 39.000 -0.038 0.000 1.189 79 F HN 0.476 nan 8.300 nan 0.000 0.465 80 N N 1.735 120.516 118.700 0.135 0.000 2.444 80 N HA 0.227 4.967 4.740 -0.000 0.000 0.262 80 N C -0.531 175.031 175.510 0.087 0.000 0.974 80 N CA -0.591 52.507 53.050 0.079 0.000 0.933 80 N CB 1.506 40.011 38.487 0.032 0.000 1.137 80 N HN 0.530 nan 8.380 nan 0.000 0.498 81 R N 2.680 123.219 120.500 0.065 0.000 2.370 81 R HA 0.148 4.488 4.340 -0.000 0.000 0.309 81 R C -0.365 175.952 176.300 0.028 0.000 1.059 81 R CA -0.368 55.757 56.100 0.041 0.000 0.981 81 R CB 0.240 30.550 30.300 0.016 0.000 0.972 81 R HN 0.346 nan 8.270 nan 0.000 0.437 82 L N 4.132 125.370 121.223 0.026 0.000 2.453 82 L HA 0.019 4.359 4.340 -0.000 0.000 0.261 82 L C 1.684 178.560 176.870 0.010 0.000 1.179 82 L CA 0.321 55.172 54.840 0.018 0.000 0.813 82 L CB 0.800 42.870 42.059 0.018 0.000 1.110 82 L HN 0.781 nan 8.230 nan 0.000 0.466 83 D N -0.045 120.360 120.400 0.007 0.000 2.097 83 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 83 D C 1.764 178.066 176.300 0.003 0.000 0.989 83 D CA 1.663 55.666 54.000 0.004 0.000 0.827 83 D CB -0.263 40.539 40.800 0.003 0.000 0.966 83 D HN 0.651 nan 8.370 nan 0.000 0.456 84 S N 0.612 116.315 115.700 0.004 0.000 2.374 84 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 84 S C 1.385 175.985 174.600 0.001 0.000 1.037 84 S CA 1.041 59.242 58.200 0.003 0.000 1.024 84 S CB -0.763 62.440 63.200 0.005 0.000 0.861 84 S HN 0.841 nan 8.310 nan 0.000 0.456 85 G N -1.230 107.571 108.800 0.002 0.000 2.316 85 G HA2 0.526 4.486 3.960 -0.000 0.000 0.468 85 G HA3 0.526 4.486 3.960 -0.000 0.000 0.468 85 G C 0.062 174.961 174.900 -0.002 0.000 1.523 85 G CA -0.276 44.823 45.100 -0.002 0.000 0.972 85 G HN 1.704 nan 8.290 nan 0.000 0.667 86 G N -1.678 107.115 108.800 -0.011 0.000 2.697 86 G HA2 0.409 4.369 3.960 -0.000 0.000 0.240 86 G HA3 0.409 4.369 3.960 -0.000 0.000 0.240 86 G C 0.362 175.263 174.900 0.002 0.000 1.346 86 G CA 0.772 45.861 45.100 -0.018 0.000 0.887 86 G HN 2.467 nan 8.290 nan 0.000 0.569 87 V N -3.100 116.822 119.914 0.014 0.000 2.914 87 V HA 0.947 5.067 4.120 -0.000 0.000 0.314 87 V C -0.232 175.972 176.094 0.184 0.000 1.084 87 V CA -0.367 61.991 62.300 0.096 0.000 0.963 87 V CB 1.947 33.803 31.823 0.056 0.000 1.025 87 V HN 1.322 nan 8.190 nan 0.000 0.432 88 K N 3.208 123.733 120.400 0.208 0.000 2.426 88 K HA 0.615 4.935 4.320 -0.000 0.000 0.254 88 K C -0.891 175.658 176.600 -0.086 0.000 0.936 88 K CA -0.814 55.531 56.287 0.097 0.000 0.801 88 K CB 2.101 34.620 32.500 0.032 0.000 1.139 88 K HN 0.989 nan 8.250 nan 0.000 0.424 89 L N 4.275 125.260 121.223 -0.398 0.000 2.540 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.276 89 L C 0.371 177.001 176.870 -0.401 0.000 1.212 89 L CA 0.214 54.521 54.840 -0.888 0.000 0.893 89 L CB 0.360 41.990 42.059 -0.715 0.000 1.138 89 L HN 0.888 nan 8.230 nan 0.000 0.491 90 N N 3.597 122.081 118.700 -0.361 0.000 2.514 90 N HA 0.069 4.809 4.740 -0.000 0.000 0.232 90 N C -0.130 175.288 175.510 -0.154 0.000 1.107 90 N CA 0.088 53.033 53.050 -0.175 0.000 1.174 90 N CB 0.173 38.599 38.487 -0.101 0.000 1.545 90 N HN 0.645 nan 8.380 nan 0.000 0.591 91 R N 1.259 121.685 120.500 -0.123 0.000 2.340 91 R HA 0.214 4.554 4.340 -0.000 0.000 0.300 91 R C -0.053 176.181 176.300 -0.109 0.000 1.069 91 R CA -0.596 55.447 56.100 -0.096 0.000 0.984 91 R CB 0.533 30.797 30.300 -0.060 0.000 1.003 91 R HN 0.380 nan 8.270 nan 0.000 0.459 92 R N 2.623 123.064 120.500 -0.098 0.000 2.698 92 R HA 0.200 4.540 4.340 -0.000 0.000 0.266 92 R C 0.003 176.260 176.300 -0.072 0.000 1.026 92 R CA 0.032 56.076 56.100 -0.093 0.000 1.102 92 R CB 0.310 30.557 30.300 -0.089 0.000 0.978 92 R HN 0.714 nan 8.270 nan 0.000 0.436 93 G N 0.731 109.495 108.800 -0.060 0.000 2.539 93 G HA2 0.448 4.408 3.960 -0.000 0.000 0.258 93 G HA3 0.448 4.408 3.960 -0.000 0.000 0.258 93 G C -0.400 174.462 174.900 -0.063 0.000 1.202 93 G CA -0.292 44.783 45.100 -0.042 0.000 0.851 93 G HN 0.741 nan 8.290 nan 0.000 0.556 94 V N -1.195 118.681 119.914 -0.063 0.000 3.206 94 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 94 V C -0.562 175.469 176.094 -0.105 0.000 1.257 94 V CA -1.336 60.915 62.300 -0.083 0.000 1.057 94 V CB 1.790 33.572 31.823 -0.067 0.000 1.075 94 V HN 0.645 nan 8.190 nan 0.000 0.443 95 I N 2.577 123.053 120.570 -0.157 0.000 2.312 95 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 95 I C -0.242 175.814 176.117 -0.102 0.000 1.008 95 I CA -0.395 60.766 61.300 -0.232 0.000 1.226 95 I CB 1.603 39.258 38.000 -0.575 0.000 1.371 95 I HN 0.716 nan 8.210 nan 0.000 0.468 96 M N 8.462 128.043 119.600 -0.032 0.000 2.120 96 M HA 0.388 4.868 4.480 -0.000 0.000 0.354 96 M C -1.095 175.276 176.300 0.118 0.000 1.287 96 M CA 0.171 55.508 55.300 0.062 0.000 1.103 96 M CB 0.363 33.003 32.600 0.067 0.000 1.623 96 M HN 0.349 nan 8.290 nan 0.000 0.471 97 L N 4.574 125.926 121.223 0.215 0.000 2.325 97 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 97 L C -0.201 176.840 176.870 0.284 0.000 1.054 97 L CA -0.635 54.349 54.840 0.240 0.000 0.804 97 L CB 1.662 43.938 42.059 0.362 0.000 1.200 97 L HN 0.617 nan 8.230 nan 0.000 0.436 98 T N 1.996 116.666 114.554 0.194 0.000 2.841 98 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 98 T C -0.771 174.111 174.700 0.304 0.000 0.991 98 T CA -0.388 61.883 62.100 0.285 0.000 0.966 98 T CB 0.885 69.872 68.868 0.198 0.000 0.962 98 T HN 0.073 nan 8.240 nan 0.000 0.438 99 F N 2.603 122.736 119.950 0.305 0.000 2.480 99 F HA 0.794 5.321 4.527 -0.000 0.000 0.329 99 F C -0.341 175.480 175.800 0.036 0.000 1.091 99 F CA -1.203 56.894 58.000 0.161 0.000 0.972 99 F CB 1.506 40.593 39.000 0.145 0.000 1.150 99 F HN 0.744 nan 8.300 nan 0.000 0.467 100 W N 2.625 123.690 121.300 -0.391 0.000 3.363 100 W HA 0.723 5.383 4.660 -0.000 0.000 0.306 100 W C -3.409 172.889 176.519 -0.367 0.000 1.253 100 W CA -2.477 54.516 57.345 -0.588 0.000 1.195 100 W CB 0.782 30.098 29.460 -0.240 0.000 1.366 100 W HN 0.189 nan 8.180 nan 0.000 0.551 101 P HA 0.117 nan 4.420 nan 0.000 0.275 101 P C -0.180 177.250 177.300 0.216 0.000 1.227 101 P CA 0.054 63.199 63.100 0.075 0.000 0.781 101 P CB 1.771 33.619 31.700 0.247 0.000 0.906 102 S N 1.469 117.282 115.700 0.188 0.000 2.528 102 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 102 S C 0.462 175.029 174.600 -0.056 0.000 1.297 102 S CA -0.559 57.593 58.200 -0.080 0.000 1.052 102 S CB -0.432 62.676 63.200 -0.154 0.000 0.917 102 S HN 0.331 nan 8.310 nan 0.000 0.492 103 V N 1.866 121.711 119.914 -0.114 0.000 2.666 103 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 103 V C 0.248 176.296 176.094 -0.078 0.000 1.156 103 V CA 0.123 62.399 62.300 -0.040 0.000 1.274 103 V CB -0.465 31.374 31.823 0.026 0.000 1.536 103 V HN 1.273 nan 8.190 nan 0.000 0.640 104 G N 0.705 109.434 108.800 -0.119 0.000 2.885 104 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 104 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 104 G C -0.652 174.145 174.900 -0.171 0.000 1.216 104 G CA -0.593 44.443 45.100 -0.107 0.000 0.790 104 G HN 0.765 nan 8.290 nan 0.000 0.631 105 E N 0.581 120.706 120.200 -0.125 0.000 2.905 105 E HA 0.263 4.613 4.350 -0.000 0.000 0.240 105 E C 1.304 177.808 176.600 -0.160 0.000 0.990 105 E CA 1.129 57.452 56.400 -0.129 0.000 0.954 105 E CB 0.207 29.867 29.700 -0.065 0.000 0.908 105 E HN 1.224 nan 8.360 nan 0.000 0.532 106 R N 2.026 122.388 120.500 -0.231 0.000 3.875 106 R HA -0.175 4.165 4.340 -0.000 0.000 0.321 106 R C -1.259 174.885 176.300 -0.260 0.000 1.196 106 R CA 1.120 57.117 56.100 -0.171 0.000 0.868 106 R CB -1.350 28.923 30.300 -0.045 0.000 1.333 106 R HN 0.336 nan 8.270 nan 0.000 0.522 107 K N 0.756 120.878 120.400 -0.464 0.000 2.292 107 K HA 0.454 4.774 4.320 -0.000 0.000 0.257 107 K C -0.722 175.578 176.600 -0.500 0.000 0.940 107 K CA -0.423 55.697 56.287 -0.278 0.000 0.811 107 K CB 1.304 33.724 32.500 -0.133 0.000 1.120 107 K HN 0.114 nan 8.250 nan 0.000 0.428 108 Y N -0.263 120.131 120.300 0.156 0.000 2.512 108 Y HA 0.182 4.732 4.550 -0.000 0.000 0.348 108 Y C -0.097 176.028 175.900 0.374 0.000 0.990 108 Y CA -1.078 57.169 58.100 0.245 0.000 1.033 108 Y CB 1.932 40.565 38.460 0.288 0.000 1.259 108 Y HN 0.441 nan 8.280 nan 0.000 0.461 109 D N 1.952 122.673 120.400 0.534 0.000 2.485 109 D HA -0.011 4.629 4.640 -0.000 0.000 0.221 109 D C 0.500 177.063 176.300 0.439 0.000 1.112 109 D CA -0.327 53.911 54.000 0.398 0.000 0.911 109 D CB 0.213 41.157 40.800 0.240 0.000 1.019 109 D HN 0.748 nan 8.370 nan 0.000 0.516 110 W N 3.203 124.603 121.300 0.166 0.000 2.331 110 W HA -0.200 4.460 4.660 -0.000 0.000 0.291 110 W C 0.708 177.182 176.519 -0.075 0.000 1.214 110 W CA 0.793 58.049 57.345 -0.148 0.000 1.228 110 W CB 0.407 29.724 29.460 -0.238 0.000 1.135 110 W HN 0.385 nan 8.180 nan 0.000 0.537 111 E N 0.264 120.469 120.200 0.009 0.000 2.347 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 111 E C 1.222 177.771 176.600 -0.086 0.000 1.008 111 E CA 1.002 57.357 56.400 -0.075 0.000 0.852 111 E CB -0.184 29.539 29.700 0.039 0.000 0.783 111 E HN 0.119 nan 8.360 nan 0.000 0.505 112 K N 1.017 121.404 120.400 -0.022 0.000 2.570 112 K HA 0.120 4.440 4.320 -0.000 0.000 0.210 112 K C -0.119 176.492 176.600 0.019 0.000 1.048 112 K CA -0.267 56.055 56.287 0.059 0.000 1.167 112 K CB 0.326 32.931 32.500 0.176 0.000 0.892 112 K HN 0.070 nan 8.250 nan 0.000 0.480 113 R N 0.720 121.101 120.500 -0.198 0.000 2.543 113 R HA 0.146 4.486 4.340 -0.000 0.000 0.277 113 R C -0.528 175.755 176.300 -0.027 0.000 1.074 113 R CA -0.164 55.797 56.100 -0.231 0.000 1.076 113 R CB 0.659 30.506 30.300 -0.756 0.000 0.993 113 R HN -0.099 nan 8.270 nan 0.000 0.459 114 Q N 3.165 123.064 119.800 0.165 0.000 2.365 114 Q HA 0.446 4.786 4.340 -0.000 0.000 0.269 114 Q C -0.546 175.626 176.000 0.288 0.000 1.061 114 Q CA -0.848 55.101 55.803 0.244 0.000 0.816 114 Q CB 2.633 31.599 28.738 0.381 0.000 1.325 114 Q HN 0.585 nan 8.270 nan 0.000 0.446 115 L N 1.184 122.545 121.223 0.230 0.000 2.334 115 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 115 L C -0.667 176.411 176.870 0.346 0.000 1.018 115 L CA -0.942 54.060 54.840 0.269 0.000 0.811 115 L CB 1.100 43.248 42.059 0.148 0.000 1.271 115 L HN 0.523 nan 8.230 nan 0.000 0.443 116 F N 1.072 121.145 119.950 0.204 0.000 2.607 116 F HA 0.602 5.129 4.527 -0.000 0.000 0.322 116 F C -0.446 175.446 175.800 0.153 0.000 1.176 116 F CA -0.543 57.556 58.000 0.164 0.000 0.977 116 F CB 1.499 40.586 39.000 0.144 0.000 1.242 116 F HN 0.458 nan 8.300 nan 0.000 0.465 117 A N 7.395 130.144 122.820 -0.117 0.000 2.279 117 A HA 0.587 4.907 4.320 -0.000 0.000 0.306 117 A C -0.882 176.713 177.584 0.019 0.000 1.300 117 A CA -0.484 51.541 52.037 -0.021 0.000 0.925 117 A CB 0.012 18.971 19.000 -0.069 0.000 1.152 117 A HN 0.774 nan 8.150 nan 0.000 0.544 118 L N 3.586 124.860 121.223 0.084 0.000 2.315 118 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 118 L C 1.171 178.003 176.870 -0.065 0.000 1.089 118 L CA -0.355 54.506 54.840 0.036 0.000 0.833 118 L CB 0.820 42.881 42.059 0.003 0.000 1.170 118 L HN 0.902 nan 8.230 nan 0.000 0.442 119 S N 2.463 118.113 115.700 -0.084 0.000 2.617 119 S HA 0.273 4.743 4.470 -0.000 0.000 0.259 119 S C 1.302 175.832 174.600 -0.118 0.000 1.301 119 S CA -0.131 58.005 58.200 -0.107 0.000 0.984 119 S CB 1.398 64.532 63.200 -0.109 0.000 0.954 119 S HN 0.664 nan 8.310 nan 0.000 0.572 120 A N 1.093 123.846 122.820 -0.112 0.000 1.908 120 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 120 A C 2.265 179.789 177.584 -0.100 0.000 1.181 120 A CA 2.162 54.130 52.037 -0.115 0.000 0.627 120 A CB -1.921 16.999 19.000 -0.133 0.000 0.818 120 A HN 0.892 nan 8.150 nan 0.000 0.445 121 T N -0.129 114.369 114.554 -0.095 0.000 2.777 121 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 121 T C 1.740 176.390 174.700 -0.082 0.000 1.040 121 T CA 1.583 63.642 62.100 -0.070 0.000 1.141 121 T CB -0.235 68.604 68.868 -0.048 0.000 0.868 121 T HN 0.671 nan 8.240 nan 0.000 0.444 122 E N 0.532 120.619 120.200 -0.189 0.000 2.077 122 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 122 E C 2.349 178.861 176.600 -0.148 0.000 0.989 122 E CA 0.861 57.012 56.400 -0.415 0.000 0.800 122 E CB -0.248 28.982 29.700 -0.784 0.000 0.746 122 E HN 0.229 nan 8.360 nan 0.000 0.452 123 V N 0.958 120.830 119.914 -0.071 0.000 2.287 123 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 123 V C 2.386 178.528 176.094 0.080 0.000 1.053 123 V CA 2.032 64.360 62.300 0.048 0.000 1.027 123 V CB -1.113 30.701 31.823 -0.014 0.000 0.646 123 V HN 0.442 nan 8.190 nan 0.000 0.447 124 G N -0.745 108.069 108.800 0.023 0.000 2.469 124 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 124 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 124 G C 1.928 176.879 174.900 0.085 0.000 1.150 124 G CA 1.516 46.635 45.100 0.032 0.000 0.763 124 G HN 0.566 nan 8.290 nan 0.000 0.561 125 S N -0.373 115.403 115.700 0.125 0.000 2.406 125 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 125 S C 2.337 177.084 174.600 0.245 0.000 1.020 125 S CA 1.072 59.396 58.200 0.206 0.000 0.965 125 S CB -0.142 63.249 63.200 0.319 0.000 0.798 125 S HN 0.317 nan 8.310 nan 0.000 0.488 126 L N 1.690 123.080 121.223 0.279 0.000 2.056 126 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 126 L C 2.306 179.281 176.870 0.175 0.000 1.078 126 L CA 1.656 56.664 54.840 0.282 0.000 0.749 126 L CB -0.364 41.885 42.059 0.316 0.000 0.901 126 L HN 0.602 nan 8.230 nan 0.000 0.433 127 I N -3.426 117.208 120.570 0.108 0.000 2.928 127 I HA -0.035 4.135 4.170 -0.000 0.000 0.266 127 I C 1.674 177.837 176.117 0.077 0.000 1.234 127 I CA 1.030 62.354 61.300 0.040 0.000 1.483 127 I CB -0.359 37.660 38.000 0.031 0.000 1.097 127 I HN 0.280 nan 8.210 nan 0.000 0.455 128 S N 0.037 115.798 115.700 0.102 0.000 2.583 128 S HA 0.404 4.874 4.470 -0.000 0.000 0.239 128 S C 0.432 175.103 174.600 0.118 0.000 0.966 128 S CA -0.670 57.587 58.200 0.096 0.000 0.973 128 S CB -0.354 62.893 63.200 0.077 0.000 0.794 128 S HN 0.329 nan 8.310 nan 0.000 0.463 129 M N 2.486 122.181 119.600 0.158 0.000 2.180 129 M HA 0.429 4.909 4.480 -0.000 0.000 0.358 129 M C 0.830 177.238 176.300 0.180 0.000 1.233 129 M CA -0.247 55.147 55.300 0.157 0.000 1.114 129 M CB 1.155 33.840 32.600 0.142 0.000 1.594 129 M HN 0.487 nan 8.290 nan 0.000 0.467 130 G N 1.419 110.305 108.800 0.143 0.000 2.528 130 G HA2 0.267 4.227 3.960 -0.000 0.000 0.289 130 G HA3 0.267 4.227 3.960 -0.000 0.000 0.289 130 G C 0.729 175.724 174.900 0.159 0.000 1.192 130 G CA -0.588 44.592 45.100 0.133 0.000 0.921 130 G HN 0.778 nan 8.290 nan 0.000 0.512 131 T N 0.609 115.221 114.554 0.097 0.000 2.721 131 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 131 T C 1.952 176.614 174.700 -0.062 0.000 1.038 131 T CA 1.083 63.181 62.100 -0.004 0.000 1.145 131 T CB -0.050 68.796 68.868 -0.037 0.000 0.858 131 T HN 0.343 nan 8.240 nan 0.000 0.459 132 R N 1.010 121.509 120.500 -0.001 0.000 2.362 132 R HA 0.261 4.601 4.340 -0.000 0.000 0.227 132 R C -0.239 176.079 176.300 0.029 0.000 0.905 132 R CA -0.057 56.036 56.100 -0.012 0.000 1.067 132 R CB 0.015 30.311 30.300 -0.007 0.000 1.078 132 R HN 0.445 nan 8.270 nan 0.000 0.516 133 D N 0.493 120.942 120.400 0.082 0.000 2.283 133 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 133 D C -0.335 176.024 176.300 0.097 0.000 1.072 133 D CA 0.235 54.285 54.000 0.084 0.000 0.929 133 D CB 1.785 42.638 40.800 0.089 0.000 1.182 133 D HN -0.169 nan 8.370 nan 0.000 0.433 134 S N -0.138 115.584 115.700 0.036 0.000 2.548 134 S HA 0.701 5.171 4.470 -0.000 0.000 0.286 134 S C -1.016 173.539 174.600 -0.075 0.000 1.098 134 S CA -0.506 57.691 58.200 -0.005 0.000 0.930 134 S CB 0.890 64.088 63.200 -0.002 0.000 1.070 134 S HN 0.446 nan 8.310 nan 0.000 0.480 135 S N 2.211 117.802 115.700 -0.181 0.000 2.651 135 S HA 0.772 5.242 4.470 -0.000 0.000 0.279 135 S C -1.326 172.968 174.600 -0.509 0.000 1.148 135 S CA -0.926 57.071 58.200 -0.339 0.000 0.837 135 S CB 1.786 64.706 63.200 -0.467 0.000 1.138 135 S HN 0.798 nan 8.310 nan 0.000 0.478 136 E N 0.075 119.907 120.200 -0.614 0.000 2.291 136 E HA 0.582 4.932 4.350 -0.000 0.000 0.276 136 E C -2.050 174.157 176.600 -0.654 0.000 0.896 136 E CA -0.583 55.416 56.400 -0.669 0.000 0.774 136 E CB 1.022 30.485 29.700 -0.396 0.000 1.227 136 E HN 0.488 nan 8.360 nan 0.000 0.413 137 F N 3.338 123.029 119.950 -0.431 0.000 2.480 137 F HA 0.561 5.088 4.527 -0.000 0.000 0.329 137 F C -0.595 174.947 175.800 -0.430 0.000 1.091 137 F CA -0.804 57.063 58.000 -0.222 0.000 0.972 137 F CB 1.018 40.010 39.000 -0.013 0.000 1.150 137 F HN 0.314 nan 8.300 nan 0.000 0.467 138 F N 1.592 121.770 119.950 0.380 0.000 2.449 138 F HA 0.447 4.973 4.527 -0.000 0.000 0.342 138 F C -0.034 176.047 175.800 0.469 0.000 1.127 138 F CA -0.646 57.545 58.000 0.319 0.000 0.975 138 F CB 1.196 40.312 39.000 0.194 0.000 1.146 138 F HN 0.442 nan 8.300 nan 0.000 0.444 139 H N 1.554 120.840 119.070 0.359 0.000 2.489 139 H HA 0.222 4.778 4.556 -0.000 0.000 0.343 139 H C -1.240 174.159 175.328 0.120 0.000 1.086 139 H CA -1.018 55.115 56.048 0.142 0.000 1.198 139 H CB 2.198 31.902 29.762 -0.098 0.000 1.490 139 H HN 0.421 nan 8.280 nan 0.000 0.504 140 D N 4.364 124.865 120.400 0.168 0.000 2.392 140 D HA 0.148 4.788 4.640 -0.000 0.000 0.228 140 D C -1.760 174.554 176.300 0.023 0.000 1.074 140 D CA -2.469 51.587 54.000 0.092 0.000 0.838 140 D CB 1.846 42.685 40.800 0.066 0.000 1.067 140 D HN 0.271 nan 8.370 nan 0.000 0.511 141 P HA -0.065 nan 4.420 nan 0.000 0.217 141 P C 0.269 177.558 177.300 -0.019 0.000 1.148 141 P CA 0.878 63.972 63.100 -0.010 0.000 0.828 141 P CB 0.407 32.115 31.700 0.014 0.000 0.783 142 S N -1.918 113.780 115.700 -0.004 0.000 2.661 142 S HA 0.242 4.712 4.470 -0.000 0.000 0.245 142 S C 1.076 175.672 174.600 -0.007 0.000 1.117 142 S CA -0.407 57.788 58.200 -0.008 0.000 1.091 142 S CB -0.633 62.567 63.200 0.000 0.000 0.887 142 S HN 0.052 nan 8.310 nan 0.000 0.491 143 M N 1.160 120.753 119.600 -0.012 0.000 2.116 143 M HA -0.180 4.300 4.480 -0.000 0.000 0.255 143 M C 0.996 177.290 176.300 -0.010 0.000 1.075 143 M CA 2.219 57.514 55.300 -0.008 0.000 1.087 143 M CB -0.221 32.368 32.600 -0.019 0.000 1.340 143 M HN 0.438 nan 8.290 nan 0.000 0.402 144 L N -0.847 120.366 121.223 -0.017 0.000 2.513 144 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 144 L C 1.627 178.490 176.870 -0.012 0.000 1.096 144 L CA -0.004 54.827 54.840 -0.015 0.000 0.857 144 L CB -0.336 41.711 42.059 -0.021 0.000 1.026 144 L HN 0.383 nan 8.230 nan 0.000 0.469 145 S N -0.809 114.884 115.700 -0.011 0.000 2.598 145 S HA 0.064 4.534 4.470 -0.000 0.000 0.267 145 S C 1.460 176.058 174.600 -0.004 0.000 1.189 145 S CA 0.068 58.263 58.200 -0.008 0.000 1.010 145 S CB 0.835 64.030 63.200 -0.008 0.000 1.084 145 S HN 0.213 nan 8.310 nan 0.000 0.541 146 S N 0.267 115.965 115.700 -0.002 0.000 2.527 146 S HA 0.050 4.520 4.470 -0.000 0.000 0.222 146 S C 0.785 175.386 174.600 0.001 0.000 0.985 146 S CA 0.052 58.252 58.200 -0.001 0.000 0.921 146 S CB -0.736 62.464 63.200 -0.000 0.000 0.772 146 S HN 0.704 nan 8.310 nan 0.000 0.529 147 N N 2.311 121.012 118.700 0.002 0.000 2.314 147 N HA 0.315 5.055 4.740 -0.000 0.000 0.200 147 N C 0.312 175.827 175.510 0.008 0.000 1.135 147 N CA 0.403 53.456 53.050 0.005 0.000 0.835 147 N CB 0.241 38.731 38.487 0.006 0.000 0.989 147 N HN 0.549 nan 8.380 nan 0.000 0.478 148 A N 0.124 122.948 122.820 0.006 0.000 2.531 148 A HA 0.430 4.750 4.320 -0.000 0.000 0.236 148 A C 1.488 179.079 177.584 0.012 0.000 1.062 148 A CA 0.813 52.855 52.037 0.009 0.000 0.760 148 A CB -0.213 18.790 19.000 0.005 0.000 0.995 148 A HN 0.441 nan 8.150 nan 0.000 0.501 149 G N 1.164 109.975 108.800 0.018 0.000 2.225 149 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 149 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 149 G C 0.843 175.755 174.900 0.020 0.000 0.988 149 G CA 0.925 46.036 45.100 0.019 0.000 0.625 149 G HN 0.790 nan 8.290 nan 0.000 0.527 150 Q N -0.641 119.172 119.800 0.020 0.000 2.096 150 Q HA 0.318 4.658 4.340 -0.000 0.000 0.197 150 Q C 0.909 176.926 176.000 0.028 0.000 0.964 150 Q CA 1.473 57.288 55.803 0.020 0.000 0.838 150 Q CB 0.398 29.146 28.738 0.017 0.000 0.906 150 Q HN 0.482 nan 8.270 nan 0.000 0.444 151 V N 0.814 120.750 119.914 0.037 0.000 2.495 151 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 151 V C -0.614 175.523 176.094 0.072 0.000 1.031 151 V CA -0.857 61.473 62.300 0.049 0.000 0.871 151 V CB 1.843 33.695 31.823 0.048 0.000 0.988 151 V HN 0.122 nan 8.190 nan 0.000 0.432 152 R N 3.609 124.162 120.500 0.088 0.000 2.532 152 R HA 0.602 4.942 4.340 -0.000 0.000 0.297 152 R C -1.144 175.250 176.300 0.156 0.000 0.984 152 R CA -0.686 55.494 56.100 0.133 0.000 0.884 152 R CB 1.607 31.981 30.300 0.124 0.000 1.182 152 R HN 0.741 nan 8.270 nan 0.000 0.442 153 K N 1.759 122.293 120.400 0.224 0.000 2.259 153 K HA 0.364 4.684 4.320 -0.000 0.000 0.252 153 K C -1.154 175.607 176.600 0.268 0.000 0.936 153 K CA -0.761 55.672 56.287 0.244 0.000 0.810 153 K CB 2.239 34.944 32.500 0.341 0.000 1.143 153 K HN 0.531 nan 8.250 nan 0.000 0.427 154 S N 3.159 118.892 115.700 0.055 0.000 2.571 154 S HA 0.547 5.017 4.470 -0.000 0.000 0.284 154 S C -1.693 172.621 174.600 -0.477 0.000 1.128 154 S CA -0.870 57.190 58.200 -0.234 0.000 0.970 154 S CB 0.874 63.965 63.200 -0.182 0.000 1.039 154 S HN 0.510 nan 8.310 nan 0.000 0.485 155 L N 4.645 125.421 121.223 -0.746 0.000 2.349 155 L HA 0.825 5.165 4.340 -0.000 0.000 0.278 155 L C -0.542 175.977 176.870 -0.584 0.000 0.996 155 L CA 0.121 54.490 54.840 -0.784 0.000 0.825 155 L CB 2.042 43.344 42.059 -1.263 0.000 1.243 155 L HN 0.844 nan 8.230 nan 0.000 0.412 156 S N 4.846 120.300 115.700 -0.409 0.000 2.513 156 S HA 0.782 5.252 4.470 -0.000 0.000 0.299 156 S C -0.646 173.834 174.600 -0.201 0.000 1.087 156 S CA -0.688 57.306 58.200 -0.344 0.000 1.012 156 S CB 1.481 64.525 63.200 -0.261 0.000 1.044 156 S HN 0.519 nan 8.310 nan 0.000 0.485 157 I N 2.252 122.697 120.570 -0.208 0.000 2.420 157 I HA 0.400 4.570 4.170 -0.000 0.000 0.282 157 I C -0.452 175.645 176.117 -0.033 0.000 1.019 157 I CA -0.418 60.815 61.300 -0.112 0.000 1.130 157 I CB 1.505 39.397 38.000 -0.180 0.000 1.262 157 I HN 0.545 nan 8.210 nan 0.000 0.454 158 K N 7.331 127.791 120.400 0.100 0.000 2.323 158 K HA 0.503 4.823 4.320 -0.000 0.000 0.259 158 K C -2.629 174.116 176.600 0.242 0.000 0.947 158 K CA -1.840 54.537 56.287 0.150 0.000 0.819 158 K CB 1.893 34.470 32.500 0.130 0.000 1.109 158 K HN 0.137 nan 8.250 nan 0.000 0.429 159 P HA -0.031 nan 4.420 nan 0.000 0.269 159 P C -1.104 176.173 177.300 -0.039 0.000 1.209 159 P CA -0.365 62.647 63.100 -0.147 0.000 0.776 159 P CB 0.357 31.964 31.700 -0.154 0.000 0.876 160 N N 1.023 119.635 118.700 -0.147 0.000 2.508 160 N HA 0.305 5.045 4.740 -0.000 0.000 0.285 160 N C 1.126 176.614 175.510 -0.036 0.000 1.144 160 N CA -0.604 52.476 53.050 0.051 0.000 0.978 160 N CB -0.011 38.541 38.487 0.108 0.000 1.180 160 N HN 0.316 nan 8.380 nan 0.000 0.484 161 A N 1.351 124.182 122.820 0.019 0.000 1.909 161 A HA -0.333 3.987 4.320 -0.000 0.000 0.221 161 A C 1.452 179.009 177.584 -0.045 0.000 1.223 161 A CA 2.231 54.260 52.037 -0.014 0.000 0.658 161 A CB -1.086 17.916 19.000 0.004 0.000 0.831 161 A HN 0.853 nan 8.150 nan 0.000 0.462 162 D N -1.295 119.076 120.400 -0.049 0.000 2.170 162 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 162 D C 1.550 177.794 176.300 -0.094 0.000 1.004 162 D CA 2.064 56.025 54.000 -0.065 0.000 0.860 162 D CB -0.643 40.116 40.800 -0.069 0.000 0.931 162 D HN 1.059 nan 8.370 nan 0.000 0.448 163 G N -0.057 108.654 108.800 -0.148 0.000 2.132 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.234 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.234 163 G C 1.011 175.790 174.900 -0.202 0.000 0.989 163 G CA 0.984 45.972 45.100 -0.187 0.000 0.676 163 G HN 0.503 nan 8.290 nan 0.000 0.522 164 S N -1.121 114.459 115.700 -0.200 0.000 2.524 164 S HA 0.600 5.070 4.470 -0.000 0.000 0.216 164 S C 1.332 175.801 174.600 -0.218 0.000 0.987 164 S CA 0.987 59.086 58.200 -0.168 0.000 0.909 164 S CB 1.037 64.163 63.200 -0.123 0.000 0.781 164 S HN 2.117 nan 8.310 nan 0.000 0.521 165 G N -0.478 108.103 108.800 -0.365 0.000 2.392 165 G HA2 0.487 4.447 3.960 -0.000 0.000 0.260 165 G HA3 0.487 4.447 3.960 -0.000 0.000 0.260 165 G C -2.173 172.294 174.900 -0.722 0.000 1.226 165 G CA -0.850 43.998 45.100 -0.421 0.000 0.913 165 G HN 0.197 nan 8.290 nan 0.000 0.483 166 Y N -1.269 118.783 120.300 -0.413 0.000 2.588 166 Y HA 0.687 5.237 4.550 -0.000 0.000 0.343 166 Y C -0.935 174.672 175.900 -0.489 0.000 1.065 166 Y CA -0.697 57.164 58.100 -0.398 0.000 1.038 166 Y CB 2.259 40.467 38.460 -0.421 0.000 1.297 166 Y HN 0.427 nan 8.280 nan 0.000 0.467 167 F N 2.952 122.954 119.950 0.087 0.000 2.411 167 F HA 0.552 5.079 4.527 -0.000 0.000 0.352 167 F C -0.223 175.610 175.800 0.055 0.000 1.123 167 F CA -0.655 57.380 58.000 0.058 0.000 1.044 167 F CB 0.825 39.837 39.000 0.020 0.000 1.135 167 F HN 0.090 nan 8.300 nan 0.000 0.461 168 I N 2.620 123.331 120.570 0.235 0.000 2.339 168 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 168 I C -0.210 176.051 176.117 0.240 0.000 0.994 168 I CA -0.403 61.023 61.300 0.209 0.000 1.191 168 I CB 1.680 39.836 38.000 0.260 0.000 1.343 168 I HN 0.485 nan 8.210 nan 0.000 0.458 169 S N 6.908 122.635 115.700 0.046 0.000 2.594 169 S HA 0.602 5.072 4.470 -0.000 0.000 0.296 169 S C -1.152 173.222 174.600 -0.377 0.000 1.124 169 S CA -0.565 57.581 58.200 -0.090 0.000 1.011 169 S CB 1.422 64.580 63.200 -0.070 0.000 1.016 169 S HN 0.453 nan 8.310 nan 0.000 0.485 170 L N 4.973 125.801 121.223 -0.658 0.000 2.287 170 L HA 0.728 5.068 4.340 -0.000 0.000 0.287 170 L C -0.269 176.361 176.870 -0.400 0.000 1.022 170 L CA 0.144 54.552 54.840 -0.721 0.000 0.814 170 L CB 1.552 42.878 42.059 -1.221 0.000 1.217 170 L HN 0.614 nan 8.230 nan 0.000 0.420 171 S N 4.616 120.146 115.700 -0.284 0.000 2.451 171 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 171 S C -1.025 173.517 174.600 -0.097 0.000 1.116 171 S CA -0.533 57.553 58.200 -0.190 0.000 1.093 171 S CB 1.127 64.247 63.200 -0.133 0.000 1.017 171 S HN 0.480 nan 8.310 nan 0.000 0.482 172 V N 5.831 125.691 119.914 -0.090 0.000 2.376 172 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 172 V C -0.596 175.487 176.094 -0.018 0.000 1.015 172 V CA -0.648 61.644 62.300 -0.012 0.000 0.834 172 V CB 1.534 33.365 31.823 0.013 0.000 1.001 172 V HN 0.766 nan 8.190 nan 0.000 0.428 173 V N 4.826 124.749 119.914 0.015 0.000 2.417 173 V HA 0.515 4.635 4.120 -0.000 0.000 0.291 173 V C -0.136 175.972 176.094 0.023 0.000 1.024 173 V CA -0.528 61.779 62.300 0.011 0.000 0.861 173 V CB 1.918 33.752 31.823 0.018 0.000 0.985 173 V HN 0.842 nan 8.190 nan 0.000 0.436 174 N N 4.357 123.066 118.700 0.015 0.000 2.531 174 N HA 0.276 5.016 4.740 -0.000 0.000 0.268 174 N C 0.323 175.841 175.510 0.014 0.000 1.023 174 N CA -0.326 52.736 53.050 0.020 0.000 0.896 174 N CB 1.335 39.835 38.487 0.021 0.000 1.233 174 N HN 0.540 nan 8.380 nan 0.000 0.512 175 N N 2.479 121.188 118.700 0.015 0.000 2.494 175 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 175 N C 0.630 176.146 175.510 0.010 0.000 1.076 175 N CA 0.326 53.383 53.050 0.011 0.000 0.908 175 N CB 0.317 38.810 38.487 0.011 0.000 0.967 175 N HN 0.538 nan 8.380 nan 0.000 0.449 176 N N 1.088 119.795 118.700 0.012 0.000 2.083 176 N HA 0.006 4.746 4.740 -0.000 0.000 0.190 176 N C 1.610 177.126 175.510 0.011 0.000 1.047 176 N CA 0.752 53.809 53.050 0.011 0.000 0.845 176 N CB -0.397 38.098 38.487 0.012 0.000 1.025 176 N HN 0.230 nan 8.380 nan 0.000 0.428 177 L N 0.909 122.140 121.223 0.012 0.000 2.599 177 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 177 L C -0.093 176.783 176.870 0.010 0.000 1.141 177 L CA 0.049 54.896 54.840 0.012 0.000 0.877 177 L CB -0.298 41.771 42.059 0.015 0.000 1.009 177 L HN 0.005 nan 8.230 nan 0.000 0.447 178 K N 1.012 121.416 120.400 0.008 0.000 3.148 178 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 178 K C 0.288 176.890 176.600 0.003 0.000 0.996 178 K CA 1.125 57.414 56.287 0.005 0.000 0.737 178 K CB -2.399 30.104 32.500 0.004 0.000 1.308 178 K HN 0.604 nan 8.250 nan 0.000 0.470 179 T N -1.772 112.784 114.554 0.002 0.000 2.932 179 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 179 T C -0.241 174.449 174.700 -0.016 0.000 1.039 179 T CA -0.971 61.127 62.100 -0.003 0.000 1.024 179 T CB 2.618 71.489 68.868 0.004 0.000 1.090 179 T HN 0.155 nan 8.240 nan 0.000 0.496 180 N N 1.385 120.065 118.700 -0.034 0.000 2.594 180 N HA 0.228 4.968 4.740 -0.000 0.000 0.280 180 N C -2.043 173.403 175.510 -0.106 0.000 1.156 180 N CA -0.368 52.648 53.050 -0.057 0.000 0.831 180 N CB 1.444 39.904 38.487 -0.046 0.000 1.379 180 N HN 0.656 nan 8.380 nan 0.000 0.536 181 D N 1.725 122.029 120.400 -0.159 0.000 2.248 181 D HA 0.389 5.029 4.640 -0.000 0.000 0.246 181 D C -0.283 175.742 176.300 -0.459 0.000 1.027 181 D CA -0.237 53.564 54.000 -0.331 0.000 0.853 181 D CB 2.333 42.922 40.800 -0.352 0.000 1.243 181 D HN 0.400 nan 8.370 nan 0.000 0.462 182 R N 1.921 122.046 120.500 -0.625 0.000 2.515 182 R HA 0.380 4.720 4.340 -0.000 0.000 0.291 182 R C -1.693 174.259 176.300 -0.580 0.000 1.046 182 R CA -0.549 55.241 56.100 -0.517 0.000 0.914 182 R CB 0.755 30.898 30.300 -0.260 0.000 1.191 182 R HN 0.149 nan 8.270 nan 0.000 0.435 183 F N 1.625 121.530 119.950 -0.074 0.000 2.482 183 F HA 0.469 4.996 4.527 -0.000 0.000 0.331 183 F C 0.124 175.938 175.800 0.023 0.000 1.115 183 F CA -0.569 57.442 58.000 0.019 0.000 0.955 183 F CB 2.598 41.671 39.000 0.122 0.000 1.136 183 F HN 0.251 nan 8.300 nan 0.000 0.452 184 T N 3.007 117.731 114.554 0.284 0.000 2.848 184 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 184 T C -1.068 173.792 174.700 0.267 0.000 0.995 184 T CA -0.617 61.621 62.100 0.231 0.000 0.970 184 T CB 1.754 70.709 68.868 0.145 0.000 0.976 184 T HN 0.284 nan 8.240 nan 0.000 0.441 185 V N 5.724 125.806 119.914 0.280 0.000 2.525 185 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 185 V C -2.477 173.701 176.094 0.141 0.000 1.034 185 V CA -2.162 60.240 62.300 0.171 0.000 0.863 185 V CB 2.016 33.881 31.823 0.069 0.000 0.999 185 V HN 0.662 nan 8.190 nan 0.000 0.423 186 P HA 0.435 nan 4.420 nan 0.000 0.278 186 P C -1.049 176.198 177.300 -0.088 0.000 1.238 186 P CA -0.335 62.695 63.100 -0.118 0.000 0.794 186 P CB 1.380 32.997 31.700 -0.137 0.000 0.955 187 V N 2.224 122.073 119.914 -0.110 0.000 2.524 187 V HA 0.274 4.394 4.120 -0.000 0.000 0.297 187 V C 0.622 176.715 176.094 -0.000 0.000 1.035 187 V CA -0.548 61.754 62.300 0.003 0.000 0.867 187 V CB 1.633 33.522 31.823 0.110 0.000 1.004 187 V HN 0.714 nan 8.190 nan 0.000 0.426 188 T N 1.038 115.598 114.554 0.009 0.000 2.726 188 T HA 0.091 4.441 4.350 -0.000 0.000 0.294 188 T C 1.402 176.146 174.700 0.073 0.000 1.013 188 T CA 0.522 62.619 62.100 -0.005 0.000 0.996 188 T CB 0.858 69.728 68.868 0.004 0.000 1.016 188 T HN 0.584 nan 8.240 nan 0.000 0.529 189 T N 1.180 115.753 114.554 0.032 0.000 2.720 189 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 189 T C 2.347 177.128 174.700 0.135 0.000 1.037 189 T CA 1.576 63.732 62.100 0.093 0.000 1.144 189 T CB -0.891 67.990 68.868 0.021 0.000 0.864 189 T HN 0.791 nan 8.240 nan 0.000 0.444 190 A N 1.252 124.120 122.820 0.080 0.000 1.898 190 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 190 A C 2.196 179.823 177.584 0.073 0.000 1.181 190 A CA 1.539 53.613 52.037 0.060 0.000 0.620 190 A CB -0.504 18.520 19.000 0.040 0.000 0.819 190 A HN 0.543 nan 8.150 nan 0.000 0.442 191 E N -1.515 118.756 120.200 0.117 0.000 2.077 191 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 191 E C 1.688 178.375 176.600 0.144 0.000 0.989 191 E CA 1.346 57.849 56.400 0.171 0.000 0.800 191 E CB -0.221 29.576 29.700 0.161 0.000 0.746 191 E HN 0.675 nan 8.360 nan 0.000 0.452 192 F N 0.685 120.641 119.950 0.010 0.000 2.259 192 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 192 F C 2.051 177.788 175.800 -0.104 0.000 1.088 192 F CA 0.966 58.935 58.000 -0.052 0.000 1.358 192 F CB -0.075 38.954 39.000 0.048 0.000 1.040 192 F HN -0.059 nan 8.300 nan 0.000 0.505 193 A N -0.453 122.383 122.820 0.028 0.000 1.969 193 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 193 A C 2.276 179.733 177.584 -0.212 0.000 1.169 193 A CA 1.760 53.751 52.037 -0.078 0.000 0.635 193 A CB -1.244 17.755 19.000 -0.002 0.000 0.810 193 A HN 0.222 nan 8.150 nan 0.000 0.445 194 V N -0.151 119.621 119.914 -0.238 0.000 2.295 194 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 194 V C 2.624 178.406 176.094 -0.520 0.000 1.049 194 V CA 2.311 64.375 62.300 -0.393 0.000 1.024 194 V CB -0.731 30.736 31.823 -0.594 0.000 0.648 194 V HN 0.584 nan 8.190 nan 0.000 0.447 195 M N -0.804 118.430 119.600 -0.610 0.000 2.065 195 M HA -0.221 4.259 4.480 -0.000 0.000 0.259 195 M C 2.479 178.156 176.300 -1.039 0.000 1.069 195 M CA 2.013 56.716 55.300 -0.996 0.000 1.110 195 M CB -0.515 31.384 32.600 -1.168 0.000 1.328 195 M HN 0.178 nan 8.290 nan 0.000 0.405 196 R N -0.742 119.252 120.500 -0.843 0.000 2.091 196 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 196 R C 2.176 178.331 176.300 -0.242 0.000 1.136 196 R CA 1.908 57.685 56.100 -0.539 0.000 0.959 196 R CB -0.722 29.324 30.300 -0.423 0.000 0.856 196 R HN 0.418 nan 8.270 nan 0.000 0.437 197 T N 0.599 115.023 114.554 -0.217 0.000 2.770 197 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 197 T C 1.907 176.603 174.700 -0.007 0.000 1.039 197 T CA 1.304 63.351 62.100 -0.089 0.000 1.142 197 T CB -0.153 68.649 68.868 -0.110 0.000 0.868 197 T HN 0.356 nan 8.240 nan 0.000 0.435 198 A N 0.924 123.703 122.820 -0.068 0.000 1.969 198 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 198 A C 1.892 179.683 177.584 0.344 0.000 1.169 198 A CA 1.063 53.145 52.037 0.076 0.000 0.635 198 A CB -0.750 18.231 19.000 -0.032 0.000 0.810 198 A HN 0.400 nan 8.150 nan 0.000 0.445 199 F N 0.083 120.020 119.950 -0.021 0.000 2.206 199 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 199 F C 2.897 178.712 175.800 0.025 0.000 1.090 199 F CA 0.710 58.710 58.000 0.001 0.000 1.323 199 F CB -1.135 37.832 39.000 -0.056 0.000 1.028 199 F HN 0.292 nan 8.300 nan 0.000 0.492 200 S N -0.014 115.815 115.700 0.215 0.000 2.368 200 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 200 S C 2.149 176.838 174.600 0.149 0.000 1.030 200 S CA 1.165 59.442 58.200 0.128 0.000 0.999 200 S CB -0.777 62.469 63.200 0.078 0.000 0.844 200 S HN 0.325 nan 8.310 nan 0.000 0.459 201 F N 2.147 122.142 119.950 0.074 0.000 2.171 201 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 201 F C 2.168 178.080 175.800 0.186 0.000 1.090 201 F CA 1.397 59.460 58.000 0.105 0.000 1.293 201 F CB -0.655 38.388 39.000 0.073 0.000 1.013 201 F HN 0.275 nan 8.300 nan 0.000 0.486 202 A N 0.306 123.287 122.820 0.269 0.000 2.016 202 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 202 A C 2.005 179.619 177.584 0.051 0.000 1.162 202 A CA 1.087 53.223 52.037 0.165 0.000 0.662 202 A CB -1.042 18.056 19.000 0.164 0.000 0.812 202 A HN 0.465 nan 8.150 nan 0.000 0.450 203 L N 0.693 121.918 121.223 0.003 0.000 1.997 203 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 203 L C -0.778 176.008 176.870 -0.141 0.000 1.074 203 L CA 2.644 57.439 54.840 -0.074 0.000 0.763 203 L CB -1.444 40.568 42.059 -0.078 0.000 0.890 203 L HN 0.174 nan 8.230 nan 0.000 0.434 204 P HA -0.142 nan 4.420 nan 0.000 0.218 204 P C 1.394 178.568 177.300 -0.209 0.000 1.148 204 P CA 1.503 64.461 63.100 -0.236 0.000 0.822 204 P CB -0.252 31.282 31.700 -0.276 0.000 0.784 205 H N -0.425 118.581 119.070 -0.107 0.000 2.363 205 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 205 H C 2.036 177.361 175.328 -0.005 0.000 1.074 205 H CA 1.436 57.452 56.048 -0.054 0.000 1.354 205 H CB -0.607 29.091 29.762 -0.107 0.000 1.397 205 H HN 0.223 nan 8.280 nan 0.000 0.516 206 I N -1.692 118.920 120.570 0.069 0.000 2.830 206 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 206 I C 2.013 178.128 176.117 -0.003 0.000 1.230 206 I CA 1.112 62.425 61.300 0.022 0.000 1.480 206 I CB -0.329 37.653 38.000 -0.031 0.000 1.095 206 I HN -0.013 nan 8.210 nan 0.000 0.455 207 M N 1.137 120.717 119.600 -0.034 0.000 2.558 207 M HA 0.228 4.708 4.480 -0.000 0.000 0.255 207 M C 1.648 178.041 176.300 0.156 0.000 1.113 207 M CA 1.069 56.337 55.300 -0.054 0.000 1.097 207 M CB 0.126 32.531 32.600 -0.326 0.000 1.426 207 M HN 0.602 nan 8.290 nan 0.000 0.488 208 G N -0.825 108.108 108.800 0.220 0.000 2.179 208 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 208 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 208 G C 0.232 175.387 174.900 0.424 0.000 0.977 208 G CA 0.136 45.470 45.100 0.390 0.000 0.641 208 G HN 0.526 nan 8.290 nan 0.000 0.533 209 W N 1.842 123.200 121.300 0.096 0.000 2.699 209 W HA 0.165 4.825 4.660 -0.000 0.000 0.249 209 W C 2.016 178.584 176.519 0.081 0.000 1.280 209 W CA 0.972 58.446 57.345 0.216 0.000 1.345 209 W CB -0.144 29.401 29.460 0.141 0.000 1.128 209 W HN 0.564 nan 8.180 nan 0.000 0.642 210 D N -0.671 119.779 120.400 0.082 0.000 2.348 210 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 210 D C 1.698 177.961 176.300 -0.062 0.000 0.970 210 D CA 0.654 54.618 54.000 -0.061 0.000 0.889 210 D CB -0.382 40.311 40.800 -0.178 0.000 0.912 210 D HN 0.047 nan 8.370 nan 0.000 0.524 211 R N -0.043 120.363 120.500 -0.155 0.000 2.189 211 R HA 0.042 4.382 4.340 -0.000 0.000 0.218 211 R C 0.431 176.524 176.300 -0.345 0.000 1.074 211 R CA 0.082 55.989 56.100 -0.322 0.000 0.991 211 R CB -0.733 29.258 30.300 -0.515 0.000 0.883 211 R HN 0.301 nan 8.270 nan 0.000 0.457 212 F N 1.932 121.836 119.950 -0.076 0.000 2.661 212 F HA 0.081 4.608 4.527 -0.000 0.000 0.356 212 F C 0.568 176.320 175.800 -0.079 0.000 1.244 212 F CA -0.184 57.752 58.000 -0.108 0.000 1.290 212 F CB -0.029 38.855 39.000 -0.194 0.000 1.677 212 F HN -0.195 nan 8.300 nan 0.000 0.649 213 T N -3.152 111.430 114.554 0.046 0.000 2.876 213 T HA 0.260 4.610 4.350 -0.000 0.000 0.289 213 T C 0.723 175.433 174.700 0.016 0.000 1.014 213 T CA -1.085 61.033 62.100 0.030 0.000 0.986 213 T CB 1.542 70.417 68.868 0.011 0.000 1.021 213 T HN 0.197 nan 8.240 nan 0.000 0.458 214 N N 2.081 120.791 118.700 0.016 0.000 2.626 214 N HA -0.075 4.665 4.740 -0.000 0.000 0.193 214 N C 1.221 176.732 175.510 0.001 0.000 1.213 214 N CA 0.302 53.356 53.050 0.008 0.000 0.914 214 N CB -0.563 37.928 38.487 0.007 0.000 0.994 214 N HN 0.786 nan 8.380 nan 0.000 0.447 215 R N 0.000 120.499 120.500 -0.001 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 215 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535