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 2oz2_1_C DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.076 0.000 1.274 1 A CA 0.000 52.079 52.037 0.069 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 P HA 0.489 nan 4.420 nan 0.000 0.268 2 P C 1.149 178.493 177.300 0.073 0.000 1.208 2 P CA 0.331 63.452 63.100 0.034 0.000 0.777 2 P CB 0.723 32.399 31.700 -0.040 0.000 0.875 3 A N 1.118 123.934 122.820 -0.007 0.000 1.933 3 A HA 0.271 4.583 4.320 -0.012 0.000 0.218 3 A C 0.984 178.521 177.584 -0.077 0.000 1.175 3 A CA 1.703 53.730 52.037 -0.016 0.000 0.628 3 A CB -0.641 18.324 19.000 -0.059 0.000 0.814 3 A HN 0.769 nan 8.150 nan 0.000 0.444 4 A N -1.902 120.767 122.820 -0.251 0.000 2.566 4 A HA 0.590 4.903 4.320 -0.012 0.000 0.297 4 A C -1.243 175.966 177.584 -0.625 0.000 1.059 4 A CA -0.332 51.392 52.037 -0.520 0.000 0.691 4 A CB 1.297 20.089 19.000 -0.347 0.000 1.282 4 A HN 0.554 nan 8.150 nan 0.000 0.401 5 V N 1.779 121.151 119.914 -0.903 0.000 2.638 5 V HA 0.618 4.731 4.120 -0.012 0.000 0.306 5 V C -1.400 174.377 176.094 -0.528 0.000 1.052 5 V CA -0.469 61.407 62.300 -0.707 0.000 0.885 5 V CB 2.133 33.530 31.823 -0.711 0.000 0.999 5 V HN 0.915 nan 8.190 nan 0.000 0.424 6 D N 2.544 122.675 120.400 -0.448 0.000 2.421 6 D HA 0.284 4.916 4.640 -0.012 0.000 0.254 6 D C 0.205 176.375 176.300 -0.216 0.000 1.238 6 D CA -0.448 53.406 54.000 -0.243 0.000 0.919 6 D CB 1.082 41.787 40.800 -0.157 0.000 1.152 6 D HN 0.513 nan 8.370 nan 0.000 0.552 7 W N 2.582 123.893 121.300 0.017 0.000 2.421 7 W HA -0.038 4.615 4.660 -0.012 0.000 0.270 7 W C 2.151 178.673 176.519 0.004 0.000 1.233 7 W CA 0.073 57.441 57.345 0.038 0.000 1.226 7 W CB 0.249 29.762 29.460 0.089 0.000 1.121 7 W HN 0.301 nan 8.180 nan 0.000 0.579 8 R N 0.164 120.763 120.500 0.164 0.000 2.073 8 R HA -0.121 4.212 4.340 -0.012 0.000 0.234 8 R C 2.387 178.698 176.300 0.019 0.000 1.134 8 R CA 1.508 57.644 56.100 0.060 0.000 0.952 8 R CB -1.067 29.205 30.300 -0.046 0.000 0.850 8 R HN 0.124 nan 8.270 nan 0.000 0.433 9 A N 1.224 124.034 122.820 -0.015 0.000 2.076 9 A HA -0.142 4.170 4.320 -0.012 0.000 0.220 9 A C 1.841 179.427 177.584 0.004 0.000 1.160 9 A CA 1.187 53.206 52.037 -0.030 0.000 0.653 9 A CB -0.262 18.695 19.000 -0.072 0.000 0.801 9 A HN 0.217 nan 8.150 nan 0.000 0.455 10 R N -1.538 118.994 120.500 0.053 0.000 2.317 10 R HA 0.238 4.571 4.340 -0.012 0.000 0.208 10 R C 1.120 177.516 176.300 0.160 0.000 0.914 10 R CA 0.481 56.665 56.100 0.140 0.000 1.060 10 R CB 0.016 30.453 30.300 0.229 0.000 1.015 10 R HN 0.621 nan 8.270 nan 0.000 0.498 11 G N 0.533 109.348 108.800 0.025 0.000 2.160 11 G HA2 -0.337 3.615 3.960 -0.012 0.000 0.251 11 G HA3 -0.337 3.615 3.960 -0.012 0.000 0.251 11 G C 0.603 175.128 174.900 -0.625 0.000 1.008 11 G CA 0.314 45.315 45.100 -0.165 0.000 0.724 11 G HN 0.444 nan 8.290 nan 0.000 0.514 12 A N -1.157 121.454 122.820 -0.348 0.000 2.308 12 A HA 0.663 4.975 4.320 -0.012 0.000 0.217 12 A C 0.810 178.270 177.584 -0.207 0.000 1.216 12 A CA 1.088 52.849 52.037 -0.461 0.000 0.864 12 A CB 0.595 19.686 19.000 0.151 0.000 0.902 12 A HN 1.061 nan 8.150 nan 0.000 0.499 13 V N 1.308 121.158 119.914 -0.106 0.000 2.531 13 V HA 0.376 4.489 4.120 -0.012 0.000 0.301 13 V C 0.536 176.641 176.094 0.018 0.000 1.034 13 V CA -0.347 61.969 62.300 0.026 0.000 0.865 13 V CB 1.373 33.287 31.823 0.152 0.000 0.995 13 V HN 0.470 nan 8.190 nan 0.000 0.424 14 T N 2.223 116.798 114.554 0.036 0.000 2.766 14 T HA 0.636 4.978 4.350 -0.012 0.000 0.295 14 T C 0.570 175.317 174.700 0.079 0.000 1.024 14 T CA 0.113 62.239 62.100 0.043 0.000 1.018 14 T CB 0.997 69.889 68.868 0.041 0.000 1.002 14 T HN 1.247 nan 8.240 nan 0.000 0.532 15 A N 1.052 123.915 122.820 0.072 0.000 2.507 15 A HA 0.419 4.732 4.320 -0.012 0.000 0.235 15 A C 0.619 178.247 177.584 0.073 0.000 1.070 15 A CA -0.627 51.462 52.037 0.087 0.000 0.768 15 A CB -0.385 18.659 19.000 0.072 0.000 1.011 15 A HN 0.892 nan 8.150 nan 0.000 0.502 16 V N 3.920 123.874 119.914 0.066 0.000 2.599 16 V HA 0.066 4.178 4.120 -0.012 0.000 0.300 16 V C 0.612 176.719 176.094 0.022 0.000 1.034 16 V CA 0.379 62.676 62.300 -0.004 0.000 1.115 16 V CB 0.133 31.933 31.823 -0.039 0.000 0.934 16 V HN 0.892 nan 8.190 nan 0.000 0.485 17 K N 2.863 123.270 120.400 0.012 0.000 2.288 17 K HA 0.513 4.825 4.320 -0.012 0.000 0.234 17 K C -0.689 175.863 176.600 -0.079 0.000 1.037 17 K CA -0.833 55.474 56.287 0.034 0.000 0.914 17 K CB 1.117 33.735 32.500 0.197 0.000 1.197 17 K HN 0.625 nan 8.250 nan 0.000 0.471 18 D N 1.209 121.536 120.400 -0.122 0.000 2.505 18 D HA 0.068 4.700 4.640 -0.012 0.000 0.250 18 D C 0.682 176.717 176.300 -0.442 0.000 1.164 18 D CA -0.243 53.642 54.000 -0.191 0.000 0.870 18 D CB 1.075 41.860 40.800 -0.025 0.000 1.160 18 D HN 0.463 nan 8.370 nan 0.000 0.549 19 Q N 2.964 122.307 119.800 -0.761 0.000 2.291 19 Q HA 0.121 4.453 4.340 -0.012 0.000 0.205 19 Q C 1.092 177.058 176.000 -0.056 0.000 0.970 19 Q CA 0.712 56.049 55.803 -0.777 0.000 0.876 19 Q CB -0.018 28.256 28.738 -0.773 0.000 0.935 19 Q HN 0.537 nan 8.270 nan 0.000 0.455 20 G N 1.479 110.244 108.800 -0.058 0.000 2.562 20 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.250 20 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.250 20 G C -0.543 174.333 174.900 -0.040 0.000 1.269 20 G CA 0.101 45.207 45.100 0.010 0.000 0.919 20 G HN 0.446 nan 8.290 nan 0.000 0.574 21 Q N -0.155 119.631 119.800 -0.023 0.000 3.170 21 Q HA 0.440 4.773 4.340 -0.012 0.000 0.346 21 Q C -0.019 175.967 176.000 -0.023 0.000 1.333 21 Q CA 0.163 55.936 55.803 -0.050 0.000 0.958 21 Q CB 0.037 28.746 28.738 -0.047 0.000 1.600 21 Q HN 0.703 nan 8.270 nan 0.000 0.482 22 c N -1.176 117.424 118.600 0.000 0.000 2.701 22 c HA 0.569 5.132 4.570 -0.012 0.000 0.336 22 c C 1.063 175.190 174.090 0.060 0.000 1.123 22 c CA -0.573 55.785 56.329 0.049 0.000 1.326 22 c CB 1.022 43.599 42.510 0.112 0.000 1.833 22 c HN 0.692 nan 8.230 nan 0.000 0.473 23 G N 3.663 112.513 108.800 0.084 0.000 3.392 23 G HA2 0.223 4.175 3.960 -0.012 0.000 0.247 23 G HA3 0.223 4.175 3.960 -0.012 0.000 0.247 23 G C 0.860 175.909 174.900 0.248 0.000 1.161 23 G CA 0.534 45.711 45.100 0.127 0.000 1.739 23 G HN 1.256 nan 8.290 nan 0.000 0.619 24 S N -1.145 114.650 115.700 0.159 0.000 2.614 24 S HA -0.045 4.417 4.470 -0.012 0.000 0.230 24 S C 2.216 176.741 174.600 -0.125 0.000 0.952 24 S CA 0.175 58.360 58.200 -0.026 0.000 0.949 24 S CB -0.931 62.345 63.200 0.127 0.000 0.786 24 S HN 0.697 nan 8.310 nan 0.000 0.478 25 C N 1.307 120.655 119.300 0.081 0.000 2.391 25 C HA -0.123 4.330 4.460 -0.012 0.000 0.276 25 C C 2.725 177.717 174.990 0.004 0.000 1.217 25 C CA 0.705 59.791 59.018 0.113 0.000 1.766 25 C CB -2.110 25.841 27.740 0.352 0.000 2.046 25 C HN 0.888 nan 8.230 nan 0.000 0.475 26 W N 2.655 123.963 121.300 0.014 0.000 2.342 26 W HA -0.047 4.604 4.660 -0.016 0.000 0.297 26 W C 2.228 178.670 176.519 -0.128 0.000 1.213 26 W CA 1.598 58.889 57.345 -0.090 0.000 1.251 26 W CB -1.582 27.812 29.460 -0.109 0.000 1.136 26 W HN 0.499 nan 8.180 nan 0.000 0.526 27 A N 0.636 122.796 122.820 -1.101 0.000 1.897 27 A HA -0.032 4.281 4.320 -0.012 0.000 0.215 27 A C 1.877 179.098 177.584 -0.605 0.000 1.181 27 A CA 1.245 52.642 52.037 -1.067 0.000 0.620 27 A CB -1.349 16.760 19.000 -1.486 0.000 0.821 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 F N 0.115 119.776 119.950 -0.482 0.000 2.171 28 F HA -0.126 4.391 4.527 -0.018 0.000 0.300 28 F C 2.950 178.606 175.800 -0.239 0.000 1.090 28 F CA 1.542 59.345 58.000 -0.329 0.000 1.293 28 F CB -0.384 38.438 39.000 -0.296 0.000 1.013 28 F HN 0.265 nan 8.300 nan 0.000 0.486 29 S N -0.202 115.454 115.700 -0.073 0.000 2.345 29 S HA -0.147 4.315 4.470 -0.012 0.000 0.220 29 S C 2.359 176.922 174.600 -0.062 0.000 1.031 29 S CA 1.132 59.285 58.200 -0.079 0.000 0.996 29 S CB -0.610 62.526 63.200 -0.108 0.000 0.882 29 S HN 0.283 nan 8.310 nan 0.000 0.445 30 A N 1.914 124.633 122.820 -0.168 0.000 1.883 30 A HA -0.026 4.286 4.320 -0.012 0.000 0.217 30 A C 2.115 179.702 177.584 0.006 0.000 1.186 30 A CA 1.586 53.500 52.037 -0.204 0.000 0.624 30 A CB -0.721 17.973 19.000 -0.510 0.000 0.822 30 A HN 0.570 nan 8.150 nan 0.000 0.444 31 I N -0.153 120.339 120.570 -0.130 0.000 2.286 31 I HA -0.144 4.018 4.170 -0.012 0.000 0.245 31 I C 2.728 178.820 176.117 -0.040 0.000 1.104 31 I CA 1.376 62.605 61.300 -0.118 0.000 1.397 31 I CB -2.018 35.812 38.000 -0.283 0.000 1.072 31 I HN 0.355 nan 8.210 nan 0.000 0.417 32 G N 1.570 110.348 108.800 -0.036 0.000 2.476 32 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.218 32 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.218 32 G C 1.519 176.463 174.900 0.074 0.000 1.164 32 G CA 1.083 46.196 45.100 0.022 0.000 0.768 32 G HN 0.457 nan 8.290 nan 0.000 0.560 33 N N 0.452 119.220 118.700 0.114 0.000 2.069 33 N HA -0.138 4.595 4.740 -0.012 0.000 0.191 33 N C 2.316 177.913 175.510 0.144 0.000 1.031 33 N CA 1.905 55.048 53.050 0.155 0.000 0.852 33 N CB -0.216 38.427 38.487 0.260 0.000 1.018 33 N HN 0.213 nan 8.380 nan 0.000 0.423 34 V N 1.663 121.674 119.914 0.163 0.000 2.295 34 V HA -0.195 3.918 4.120 -0.012 0.000 0.246 34 V C 2.239 178.422 176.094 0.148 0.000 1.049 34 V CA 1.772 64.152 62.300 0.134 0.000 1.024 34 V CB -0.704 31.180 31.823 0.102 0.000 0.648 34 V HN 0.348 nan 8.190 nan 0.000 0.447 35 E N -0.592 119.676 120.200 0.113 0.000 2.070 35 E HA -0.274 4.068 4.350 -0.012 0.000 0.197 35 E C 2.263 178.994 176.600 0.218 0.000 1.004 35 E CA 1.984 58.475 56.400 0.151 0.000 0.805 35 E CB -0.355 29.397 29.700 0.087 0.000 0.744 35 E HN 0.636 nan 8.360 nan 0.000 0.451 36 C N 0.804 120.193 119.300 0.149 0.000 2.466 36 C HA -0.065 4.388 4.460 -0.012 0.000 0.278 36 C C 2.578 177.647 174.990 0.132 0.000 1.288 36 C CA 0.237 59.325 59.018 0.118 0.000 1.722 36 C CB -0.589 27.170 27.740 0.032 0.000 2.017 36 C HN 0.436 nan 8.230 nan 0.000 0.488 37 Q N -0.518 119.357 119.800 0.125 0.000 2.170 37 Q HA -0.173 4.159 4.340 -0.012 0.000 0.203 37 Q C 2.033 178.149 176.000 0.192 0.000 0.976 37 Q CA 1.218 57.085 55.803 0.107 0.000 0.858 37 Q CB -0.530 28.274 28.738 0.110 0.000 0.907 37 Q HN 0.881 nan 8.270 nan 0.000 0.433 38 W N 0.192 121.535 121.300 0.072 0.000 2.379 38 W HA -0.223 4.431 4.660 -0.010 0.000 0.307 38 W C 1.847 178.477 176.519 0.186 0.000 1.200 38 W CA 0.891 58.293 57.345 0.094 0.000 1.297 38 W CB -0.440 29.046 29.460 0.044 0.000 1.140 38 W HN 0.142 nan 8.180 nan 0.000 0.507 39 F N 1.433 121.448 119.950 0.108 0.000 2.161 39 F HA -0.214 4.306 4.527 -0.012 0.000 0.300 39 F C 2.118 177.868 175.800 -0.082 0.000 1.089 39 F CA 1.906 59.907 58.000 0.001 0.000 1.282 39 F CB -0.636 38.396 39.000 0.054 0.000 1.010 39 F HN -0.267 nan 8.300 nan 0.000 0.485 40 L N -0.156 121.023 121.223 -0.073 0.000 2.395 40 L HA -0.012 4.320 4.340 -0.012 0.000 0.218 40 L C 2.337 179.053 176.870 -0.257 0.000 1.130 40 L CA 0.657 55.369 54.840 -0.213 0.000 0.826 40 L CB -0.767 41.179 42.059 -0.188 0.000 0.941 40 L HN 0.235 nan 8.230 nan 0.000 0.451 41 A N -0.430 122.249 122.820 -0.235 0.000 2.238 41 A HA 0.339 4.652 4.320 -0.012 0.000 0.208 41 A C 1.651 178.957 177.584 -0.462 0.000 1.177 41 A CA 0.744 52.626 52.037 -0.260 0.000 0.804 41 A CB -0.277 18.633 19.000 -0.150 0.000 0.823 41 A HN 0.487 nan 8.150 nan 0.000 0.482 42 G N -1.558 106.908 108.800 -0.557 0.000 2.168 42 G HA2 -0.151 3.801 3.960 -0.012 0.000 0.197 42 G HA3 -0.151 3.801 3.960 -0.012 0.000 0.197 42 G C 0.010 174.492 174.900 -0.697 0.000 0.997 42 G CA 0.056 44.785 45.100 -0.619 0.000 0.658 42 G HN 0.639 nan 8.290 nan 0.000 0.513 43 H N 0.620 119.342 119.070 -0.579 0.000 2.496 43 H HA 0.405 4.954 4.556 -0.012 0.000 0.342 43 H C -2.305 172.923 175.328 -0.166 0.000 1.170 43 H CA -1.551 54.213 56.048 -0.473 0.000 1.274 43 H CB 1.220 30.367 29.762 -1.025 0.000 1.538 43 H HN 0.056 nan 8.280 nan 0.000 0.542 44 P HA -0.072 nan 4.420 nan 0.000 0.266 44 P C -0.092 177.467 177.300 0.432 0.000 1.195 44 P CA -0.366 62.906 63.100 0.288 0.000 0.768 44 P CB 0.473 32.310 31.700 0.228 0.000 0.838 45 L N 4.111 125.628 121.223 0.491 0.000 2.534 45 L HA 0.154 4.487 4.340 -0.012 0.000 0.271 45 L C -0.229 176.784 176.870 0.238 0.000 1.178 45 L CA 1.558 56.595 54.840 0.327 0.000 0.907 45 L CB -0.534 41.534 42.059 0.014 0.000 1.164 45 L HN 0.355 nan 8.230 nan 0.000 0.482 46 T N 4.401 119.105 114.554 0.251 0.000 2.881 46 T HA 0.372 4.715 4.350 -0.012 0.000 0.290 46 T C -0.402 174.361 174.700 0.105 0.000 1.000 46 T CA -0.826 61.380 62.100 0.176 0.000 0.978 46 T CB 1.031 70.019 68.868 0.199 0.000 0.997 46 T HN 0.445 nan 8.240 nan 0.000 0.443 47 N N 2.834 121.575 118.700 0.068 0.000 2.468 47 N HA 0.325 5.058 4.740 -0.012 0.000 0.265 47 N C -0.456 175.057 175.510 0.004 0.000 1.199 47 N CA 0.063 53.131 53.050 0.030 0.000 0.928 47 N CB 0.488 38.993 38.487 0.030 0.000 1.059 47 N HN 0.499 nan 8.380 nan 0.000 0.467 48 L N -0.021 121.179 121.223 -0.038 0.000 2.298 48 L HA 0.417 4.749 4.340 -0.012 0.000 0.268 48 L C 0.801 177.605 176.870 -0.109 0.000 1.010 48 L CA -0.919 53.881 54.840 -0.066 0.000 0.812 48 L CB 1.214 43.214 42.059 -0.097 0.000 1.331 48 L HN 0.332 nan 8.230 nan 0.000 0.450 49 S N -0.400 115.238 115.700 -0.103 0.000 2.409 49 S HA 0.146 4.609 4.470 -0.012 0.000 0.308 49 S C 0.576 174.994 174.600 -0.304 0.000 1.080 49 S CA -0.514 57.598 58.200 -0.147 0.000 1.081 49 S CB 0.383 63.566 63.200 -0.027 0.000 1.009 49 S HN 0.586 nan 8.310 nan 0.000 0.502 50 E N 2.877 122.810 120.200 -0.444 0.000 2.153 50 E HA -0.147 4.196 4.350 -0.012 0.000 0.194 50 E C 1.850 178.177 176.600 -0.457 0.000 0.988 50 E CA 0.984 57.000 56.400 -0.640 0.000 0.811 50 E CB -0.046 28.894 29.700 -1.267 0.000 0.746 50 E HN 0.676 nan 8.360 nan 0.000 0.466 51 Q N 0.108 119.703 119.800 -0.342 0.000 2.119 51 Q HA -0.072 4.260 4.340 -0.012 0.000 0.201 51 Q C 1.999 177.525 176.000 -0.788 0.000 0.972 51 Q CA 1.310 56.852 55.803 -0.435 0.000 0.847 51 Q CB -0.166 28.340 28.738 -0.386 0.000 0.903 51 Q HN 0.375 nan 8.270 nan 0.000 0.433 52 M N -0.660 118.384 119.600 -0.926 0.000 2.088 52 M HA -0.262 4.210 4.480 -0.012 0.000 0.256 52 M C 1.575 177.603 176.300 -0.454 0.000 1.071 52 M CA 1.733 56.627 55.300 -0.678 0.000 1.097 52 M CB -0.179 32.310 32.600 -0.184 0.000 1.315 52 M HN 0.374 nan 8.290 nan 0.000 0.406 53 L N -0.731 120.233 121.223 -0.432 0.000 2.005 53 L HA -0.194 4.139 4.340 -0.012 0.000 0.207 53 L C 2.425 179.128 176.870 -0.278 0.000 1.072 53 L CA 1.037 55.623 54.840 -0.424 0.000 0.744 53 L CB -0.811 40.998 42.059 -0.416 0.000 0.895 53 L HN 0.196 nan 8.230 nan 0.000 0.433 54 V N -0.670 119.067 119.914 -0.296 0.000 2.282 54 V HA -0.309 3.803 4.120 -0.012 0.000 0.249 54 V C 2.572 178.620 176.094 -0.078 0.000 1.057 54 V CA 2.210 64.455 62.300 -0.092 0.000 1.032 54 V CB -0.449 31.309 31.823 -0.108 0.000 0.645 54 V HN 0.378 nan 8.190 nan 0.000 0.447 55 S N -1.627 113.970 115.700 -0.171 0.000 2.377 55 S HA -0.137 4.325 4.470 -0.012 0.000 0.223 55 S C 1.792 176.338 174.600 -0.089 0.000 1.030 55 S CA 1.652 59.796 58.200 -0.092 0.000 0.970 55 S CB -0.197 62.982 63.200 -0.034 0.000 0.830 55 S HN 0.663 nan 8.310 nan 0.000 0.473 56 c N 0.848 119.327 118.600 -0.202 0.000 2.791 56 c HA 0.248 4.810 4.570 -0.012 0.000 0.288 56 c C 0.811 174.573 174.090 -0.546 0.000 1.271 56 c CA -0.896 55.326 56.329 -0.179 0.000 1.726 56 c CB -0.655 41.888 42.510 0.055 0.000 2.145 56 c HN 0.485 nan 8.230 nan 0.000 0.572 57 D N 1.486 121.318 120.400 -0.946 0.000 2.402 57 D HA 0.087 4.720 4.640 -0.012 0.000 0.235 57 D C 0.990 176.988 176.300 -0.503 0.000 1.226 57 D CA 0.284 53.511 54.000 -1.288 0.000 0.918 57 D CB 0.430 40.595 40.800 -1.059 0.000 1.043 57 D HN 0.076 nan 8.370 nan 0.000 0.506 58 K N 1.683 121.916 120.400 -0.279 0.000 2.487 58 K HA -0.001 4.311 4.320 -0.012 0.000 0.192 58 K C 1.594 178.134 176.600 -0.099 0.000 1.027 58 K CA 0.391 56.609 56.287 -0.114 0.000 1.054 58 K CB -0.269 32.226 32.500 -0.008 0.000 0.824 58 K HN 0.542 nan 8.250 nan 0.000 0.510 59 T N -1.951 112.538 114.554 -0.108 0.000 3.113 59 T HA 0.046 4.388 4.350 -0.012 0.000 0.256 59 T C 0.447 175.006 174.700 -0.235 0.000 1.131 59 T CA 0.175 62.214 62.100 -0.101 0.000 1.074 59 T CB 0.275 69.138 68.868 -0.007 0.000 0.944 59 T HN -0.094 nan 8.240 nan 0.000 0.516 60 D N 0.575 120.758 120.400 -0.362 0.000 2.525 60 D HA 0.477 5.109 4.640 -0.012 0.000 0.249 60 D C -0.410 175.629 176.300 -0.434 0.000 1.072 60 D CA -0.681 52.954 54.000 -0.608 0.000 1.067 60 D CB 2.141 42.194 40.800 -1.244 0.000 1.282 60 D HN 0.050 nan 8.370 nan 0.000 0.587 61 S N -0.211 115.213 115.700 -0.460 0.000 2.581 61 S HA 0.431 4.894 4.470 -0.012 0.000 0.245 61 S C 0.866 175.453 174.600 -0.020 0.000 1.115 61 S CA -0.095 57.987 58.200 -0.197 0.000 1.093 61 S CB 0.514 63.609 63.200 -0.176 0.000 0.853 61 S HN 0.761 nan 8.310 nan 0.000 0.479 62 G N 1.495 110.388 108.800 0.155 0.000 2.660 62 G HA2 -0.393 3.560 3.960 -0.012 0.000 0.321 62 G HA3 -0.393 3.560 3.960 -0.012 0.000 0.321 62 G C 0.996 176.097 174.900 0.336 0.000 1.246 62 G CA 0.551 45.824 45.100 0.289 0.000 1.000 62 G HN 0.559 nan 8.290 nan 0.000 0.550 63 c N 1.153 119.856 118.600 0.171 0.000 2.539 63 c HA 0.447 5.009 4.570 -0.012 0.000 0.271 63 c C 2.514 176.675 174.090 0.118 0.000 1.412 63 c CA 1.106 57.523 56.329 0.147 0.000 1.729 63 c CB -1.056 41.495 42.510 0.070 0.000 1.739 63 c HN 0.547 nan 8.230 nan 0.000 0.570 64 S N 0.098 115.854 115.700 0.093 0.000 2.575 64 S HA 0.479 4.942 4.470 -0.012 0.000 0.237 64 S C 0.745 175.349 174.600 0.008 0.000 0.975 64 S CA 0.707 58.927 58.200 0.034 0.000 0.960 64 S CB 0.092 63.286 63.200 -0.009 0.000 0.822 64 S HN 0.880 nan 8.310 nan 0.000 0.472 65 G N -0.184 108.665 108.800 0.082 0.000 2.603 65 G HA2 0.389 4.341 3.960 -0.012 0.000 0.686 65 G HA3 0.389 4.341 3.960 -0.012 0.000 0.686 65 G C -0.361 174.163 174.900 -0.626 0.000 1.286 65 G CA -0.519 44.562 45.100 -0.032 0.000 0.871 65 G HN 0.860 nan 8.290 nan 0.000 0.568 66 G N -1.681 106.581 108.800 -0.896 0.000 2.340 66 G HA2 0.679 4.631 3.960 -0.012 0.000 0.299 66 G HA3 0.679 4.631 3.960 -0.012 0.000 0.299 66 G C -1.612 172.925 174.900 -0.604 0.000 1.291 66 G CA -0.294 44.057 45.100 -1.248 0.000 0.841 66 G HN 1.367 nan 8.290 nan 0.000 0.500 67 L N 0.404 121.340 121.223 -0.478 0.000 2.386 67 L HA 0.401 4.734 4.340 -0.012 0.000 0.271 67 L C 1.136 177.921 176.870 -0.141 0.000 0.993 67 L CA -0.971 53.749 54.840 -0.200 0.000 0.819 67 L CB 2.155 44.105 42.059 -0.182 0.000 1.294 67 L HN 0.561 nan 8.230 nan 0.000 0.414 68 M N 1.097 120.624 119.600 -0.123 0.000 2.149 68 M HA -0.133 4.340 4.480 -0.012 0.000 0.261 68 M C 1.756 177.732 176.300 -0.540 0.000 1.064 68 M CA 1.673 56.765 55.300 -0.347 0.000 1.102 68 M CB -0.530 31.866 32.600 -0.339 0.000 1.369 68 M HN 0.567 nan 8.290 nan 0.000 0.408 69 N N 0.410 118.961 118.700 -0.247 0.000 2.120 69 N HA -0.136 4.596 4.740 -0.012 0.000 0.188 69 N C 1.405 176.798 175.510 -0.194 0.000 1.024 69 N CA 1.193 54.126 53.050 -0.195 0.000 0.852 69 N CB -0.649 37.842 38.487 0.005 0.000 1.003 69 N HN 0.373 nan 8.380 nan 0.000 0.424 70 N N 1.090 119.704 118.700 -0.144 0.000 2.104 70 N HA -0.080 4.652 4.740 -0.012 0.000 0.190 70 N C 1.650 177.135 175.510 -0.041 0.000 1.024 70 N CA 1.330 54.324 53.050 -0.092 0.000 0.853 70 N CB -0.524 37.867 38.487 -0.161 0.000 1.008 70 N HN 0.260 nan 8.380 nan 0.000 0.424 71 A N 0.299 123.053 122.820 -0.109 0.000 1.877 71 A HA -0.095 4.218 4.320 -0.012 0.000 0.216 71 A C 1.879 179.477 177.584 0.023 0.000 1.186 71 A CA 1.102 53.131 52.037 -0.013 0.000 0.620 71 A CB -0.891 18.090 19.000 -0.033 0.000 0.822 71 A HN 0.182 nan 8.150 nan 0.000 0.443 72 F N 0.451 120.371 119.950 -0.050 0.000 2.134 72 F HA -0.113 4.407 4.527 -0.011 0.000 0.299 72 F C 2.520 178.307 175.800 -0.022 0.000 1.097 72 F CA 1.289 59.225 58.000 -0.106 0.000 1.264 72 F CB -0.656 38.110 39.000 -0.389 0.000 1.001 72 F HN 0.215 nan 8.300 nan 0.000 0.479 73 E N -0.993 119.288 120.200 0.135 0.000 2.072 73 E HA -0.244 4.098 4.350 -0.012 0.000 0.191 73 E C 2.134 178.822 176.600 0.148 0.000 0.985 73 E CA 1.123 57.619 56.400 0.160 0.000 0.801 73 E CB -0.807 28.978 29.700 0.142 0.000 0.750 73 E HN 0.613 nan 8.360 nan 0.000 0.452 74 W N 1.526 122.832 121.300 0.011 0.000 2.358 74 W HA -0.133 4.522 4.660 -0.008 0.000 0.303 74 W C 1.998 178.522 176.519 0.008 0.000 1.208 74 W CA 1.327 58.675 57.345 0.005 0.000 1.274 74 W CB -0.342 29.116 29.460 -0.004 0.000 1.138 74 W HN -0.059 nan 8.180 nan 0.000 0.515 75 I N -0.177 120.503 120.570 0.184 0.000 2.163 75 I HA -0.361 3.802 4.170 -0.012 0.000 0.243 75 I C 2.156 178.147 176.117 -0.209 0.000 1.085 75 I CA 1.635 62.911 61.300 -0.039 0.000 1.347 75 I CB -0.962 37.120 38.000 0.137 0.000 1.044 75 I HN -0.149 nan 8.210 nan 0.000 0.408 76 V N -0.068 119.800 119.914 -0.076 0.000 2.323 76 V HA -0.196 3.916 4.120 -0.012 0.000 0.244 76 V C 2.330 178.346 176.094 -0.130 0.000 1.041 76 V CA 1.500 63.757 62.300 -0.070 0.000 1.025 76 V CB -0.519 31.318 31.823 0.024 0.000 0.656 76 V HN 0.425 nan 8.190 nan 0.000 0.451 77 Q N -0.685 119.029 119.800 -0.143 0.000 2.250 77 Q HA -0.007 4.325 4.340 -0.012 0.000 0.200 77 Q C 1.965 177.815 176.000 -0.250 0.000 0.941 77 Q CA 0.835 56.553 55.803 -0.143 0.000 0.872 77 Q CB 0.080 28.779 28.738 -0.064 0.000 0.965 77 Q HN 0.591 nan 8.270 nan 0.000 0.480 78 E N -0.263 119.636 120.200 -0.502 0.000 2.413 78 E HA 0.088 4.431 4.350 -0.012 0.000 0.203 78 E C 0.666 176.847 176.600 -0.699 0.000 0.957 78 E CA 0.104 56.121 56.400 -0.638 0.000 0.950 78 E CB 0.315 29.463 29.700 -0.920 0.000 0.957 78 E HN 0.281 nan 8.360 nan 0.000 0.497 79 N N 1.309 119.532 118.700 -0.795 0.000 2.282 79 N HA 0.014 4.747 4.740 -0.012 0.000 0.240 79 N C -0.420 174.904 175.510 -0.311 0.000 1.182 79 N CA -0.029 52.676 53.050 -0.574 0.000 0.874 79 N CB 0.190 38.222 38.487 -0.758 0.000 1.126 79 N HN -0.099 nan 8.380 nan 0.000 0.516 80 N N 0.477 119.034 118.700 -0.237 0.000 2.714 80 N HA -0.208 4.524 4.740 -0.012 0.000 0.250 80 N C 0.822 176.256 175.510 -0.126 0.000 1.117 80 N CA 1.363 54.328 53.050 -0.141 0.000 0.719 80 N CB -1.462 36.968 38.487 -0.095 0.000 1.081 80 N HN 0.645 nan 8.380 nan 0.000 0.557 81 G N -2.039 106.669 108.800 -0.152 0.000 2.179 81 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.260 81 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.260 81 G C 0.234 175.044 174.900 -0.149 0.000 0.977 81 G CA 0.908 45.941 45.100 -0.111 0.000 0.641 81 G HN 1.159 nan 8.290 nan 0.000 0.533 82 A N -0.220 122.472 122.820 -0.213 0.000 2.363 82 A HA 0.723 5.036 4.320 -0.012 0.000 0.270 82 A C 0.125 177.481 177.584 -0.380 0.000 1.121 82 A CA 0.216 52.081 52.037 -0.287 0.000 0.800 82 A CB 1.310 20.136 19.000 -0.289 0.000 1.052 82 A HN 1.171 nan 8.150 nan 0.000 0.493 83 V N 3.597 123.285 119.914 -0.376 0.000 2.444 83 V HA 0.259 4.371 4.120 -0.012 0.000 0.294 83 V C -0.747 175.169 176.094 -0.296 0.000 1.022 83 V CA -0.447 61.649 62.300 -0.341 0.000 0.850 83 V CB 0.726 32.416 31.823 -0.222 0.000 0.992 83 V HN 0.834 nan 8.190 nan 0.000 0.426 84 Y N 1.955 122.235 120.300 -0.033 0.000 2.326 84 Y HA 0.336 4.878 4.550 -0.013 0.000 0.333 84 Y C 1.588 177.465 175.900 -0.037 0.000 1.240 84 Y CA -0.418 57.679 58.100 -0.004 0.000 1.365 84 Y CB 0.835 39.350 38.460 0.092 0.000 1.289 84 Y HN 0.736 nan 8.280 nan 0.000 0.548 85 T N -1.653 113.005 114.554 0.172 0.000 2.926 85 T HA -0.015 4.328 4.350 -0.012 0.000 0.307 85 T C 0.987 175.752 174.700 0.108 0.000 1.059 85 T CA -0.557 61.596 62.100 0.088 0.000 1.122 85 T CB 1.203 70.118 68.868 0.080 0.000 0.972 85 T HN 0.789 nan 8.240 nan 0.000 0.545 86 E N 1.264 121.499 120.200 0.058 0.000 2.049 86 E HA -0.213 4.129 4.350 -0.012 0.000 0.198 86 E C 1.480 178.138 176.600 0.097 0.000 1.007 86 E CA 2.020 58.455 56.400 0.058 0.000 0.809 86 E CB -0.599 29.118 29.700 0.027 0.000 0.749 86 E HN 0.765 nan 8.360 nan 0.000 0.450 87 D N -0.855 119.596 120.400 0.085 0.000 2.309 87 D HA -0.089 4.543 4.640 -0.012 0.000 0.212 87 D C 1.642 177.997 176.300 0.090 0.000 0.968 87 D CA 1.305 55.355 54.000 0.082 0.000 0.882 87 D CB -0.217 40.623 40.800 0.066 0.000 0.918 87 D HN 0.319 nan 8.370 nan 0.000 0.503 88 S N -1.702 114.066 115.700 0.114 0.000 2.535 88 S HA 0.009 4.472 4.470 -0.012 0.000 0.214 88 S C 0.575 175.307 174.600 0.219 0.000 0.980 88 S CA -0.473 57.796 58.200 0.114 0.000 0.907 88 S CB 0.120 63.369 63.200 0.082 0.000 0.790 88 S HN 0.357 nan 8.310 nan 0.000 0.510 89 Y N 2.282 122.624 120.300 0.070 0.000 2.542 89 Y HA 0.337 4.875 4.550 -0.019 0.000 0.316 89 Y C -2.962 172.948 175.900 0.017 0.000 1.107 89 Y CA -2.274 55.832 58.100 0.010 0.000 1.233 89 Y CB 1.330 39.666 38.460 -0.206 0.000 1.111 89 Y HN 0.191 nan 8.280 nan 0.000 0.613 90 P HA -0.043 nan 4.420 nan 0.000 0.271 90 P C -0.731 176.674 177.300 0.176 0.000 1.218 90 P CA 0.184 63.394 63.100 0.183 0.000 0.780 90 P CB 1.012 32.796 31.700 0.141 0.000 0.901 91 Y N 2.375 122.681 120.300 0.011 0.000 2.620 91 Y HA 0.214 4.766 4.550 0.005 0.000 0.330 91 Y C 0.913 176.834 175.900 0.035 0.000 1.186 91 Y CA 0.684 58.780 58.100 -0.006 0.000 1.467 91 Y CB 0.184 38.658 38.460 0.023 0.000 1.262 91 Y HN 0.542 nan 8.280 nan 0.000 0.550 92 A N 3.139 125.686 122.820 -0.455 0.000 2.538 92 A HA 0.244 4.557 4.320 -0.012 0.000 0.276 92 A C 0.594 177.925 177.584 -0.422 0.000 0.908 92 A CA 0.039 51.895 52.037 -0.300 0.000 1.042 92 A CB -0.185 18.750 19.000 -0.109 0.000 1.218 92 A HN 0.542 nan 8.150 nan 0.000 0.517 93 S N -0.305 114.882 115.700 -0.855 0.000 2.568 93 S HA 0.183 4.645 4.470 -0.012 0.000 0.232 93 S C 1.672 176.078 174.600 -0.323 0.000 0.975 93 S CA 0.441 58.326 58.200 -0.525 0.000 0.949 93 S CB 0.464 63.399 63.200 -0.442 0.000 0.829 93 S HN 0.707 nan 8.310 nan 0.000 0.479 94 G N 1.746 110.387 108.800 -0.266 0.000 2.559 94 G HA2 -0.114 3.839 3.960 -0.012 0.000 0.216 94 G HA3 -0.114 3.839 3.960 -0.012 0.000 0.216 94 G C 0.896 175.795 174.900 -0.002 0.000 1.126 94 G CA 0.347 45.462 45.100 0.025 0.000 0.778 94 G HN 0.507 nan 8.290 nan 0.000 0.543 95 E N -0.660 119.515 120.200 -0.041 0.000 2.465 95 E HA 0.320 4.662 4.350 -0.012 0.000 0.195 95 E C 1.560 178.139 176.600 -0.035 0.000 1.028 95 E CA 0.147 56.528 56.400 -0.031 0.000 0.899 95 E CB 0.341 30.023 29.700 -0.030 0.000 1.032 95 E HN 0.338 nan 8.360 nan 0.000 0.468 96 G N 1.511 110.287 108.800 -0.039 0.000 2.175 96 G HA2 -0.266 3.686 3.960 -0.012 0.000 0.244 96 G HA3 -0.266 3.686 3.960 -0.012 0.000 0.244 96 G C 0.179 175.059 174.900 -0.033 0.000 0.982 96 G CA -0.215 44.868 45.100 -0.028 0.000 0.641 96 G HN 0.236 nan 8.290 nan 0.000 0.527 97 I N 1.921 122.461 120.570 -0.051 0.000 2.355 97 I HA 0.487 4.649 4.170 -0.012 0.000 0.288 97 I C 0.431 176.507 176.117 -0.069 0.000 0.999 97 I CA -0.651 60.621 61.300 -0.046 0.000 1.163 97 I CB 1.937 39.915 38.000 -0.036 0.000 1.316 97 I HN 0.118 nan 8.210 nan 0.000 0.454 98 S N 8.461 124.128 115.700 -0.054 0.000 2.513 98 S HA 0.474 4.936 4.470 -0.012 0.000 0.276 98 S C -2.078 172.501 174.600 -0.035 0.000 1.254 98 S CA -1.278 56.882 58.200 -0.067 0.000 1.053 98 S CB 0.625 63.798 63.200 -0.044 0.000 0.958 98 S HN 0.350 nan 8.310 nan 0.000 0.491 99 P HA 0.285 nan 4.420 nan 0.000 0.270 99 P C -2.715 174.611 177.300 0.043 0.000 1.223 99 P CA -1.287 61.824 63.100 0.018 0.000 0.785 99 P CB -0.842 30.887 31.700 0.049 0.000 0.923 100 P HA -0.006 nan 4.420 nan 0.000 0.270 100 P C 0.102 177.472 177.300 0.116 0.000 1.223 100 P CA -0.303 62.834 63.100 0.062 0.000 0.785 100 P CB 0.192 31.922 31.700 0.050 0.000 0.923 101 c N 2.779 121.452 118.600 0.123 0.000 2.642 101 c HA 0.320 4.883 4.570 -0.012 0.000 0.420 101 c C 0.322 174.529 174.090 0.194 0.000 1.349 101 c CA 0.501 56.950 56.329 0.199 0.000 1.821 101 c CB -1.595 41.017 42.510 0.170 0.000 2.637 101 c HN 0.711 nan 8.230 nan 0.000 0.605 102 T N 2.019 116.724 114.554 0.251 0.000 2.848 102 T HA 0.443 4.785 4.350 -0.012 0.000 0.285 102 T C 0.624 175.476 174.700 0.254 0.000 0.995 102 T CA 0.009 62.206 62.100 0.161 0.000 0.970 102 T CB 1.494 70.385 68.868 0.039 0.000 0.976 102 T HN 0.780 nan 8.240 nan 0.000 0.441 103 T N -0.456 114.200 114.554 0.170 0.000 3.057 103 T HA 0.208 4.551 4.350 -0.012 0.000 0.254 103 T C 0.847 175.596 174.700 0.083 0.000 1.094 103 T CA -0.086 62.140 62.100 0.210 0.000 1.088 103 T CB 0.056 69.020 68.868 0.161 0.000 0.934 103 T HN 0.478 nan 8.240 nan 0.000 0.497 104 S N 0.115 115.751 115.700 -0.107 0.000 2.608 104 S HA 0.590 5.052 4.470 -0.012 0.000 0.291 104 S C 1.138 175.330 174.600 -0.680 0.000 1.146 104 S CA -0.020 58.018 58.200 -0.270 0.000 1.043 104 S CB 1.094 64.189 63.200 -0.175 0.000 1.037 104 S HN 0.861 nan 8.310 nan 0.000 0.520 105 G N 1.729 110.184 108.800 -0.576 0.000 2.132 105 G HA2 -0.154 3.798 3.960 -0.012 0.000 0.234 105 G HA3 -0.154 3.798 3.960 -0.012 0.000 0.234 105 G C -0.176 174.271 174.900 -0.755 0.000 0.989 105 G CA -0.117 44.616 45.100 -0.612 0.000 0.676 105 G HN 0.725 nan 8.290 nan 0.000 0.522 106 H N -0.320 118.498 119.070 -0.420 0.000 2.651 106 H HA 0.740 5.287 4.556 -0.015 0.000 0.353 106 H C -0.361 174.746 175.328 -0.369 0.000 1.178 106 H CA 0.117 55.813 56.048 -0.586 0.000 1.224 106 H CB 1.733 30.704 29.762 -1.317 0.000 1.702 106 H HN 0.117 nan 8.280 nan 0.000 0.550 107 T N 1.510 116.035 114.554 -0.049 0.000 2.841 107 T HA 0.223 4.565 4.350 -0.012 0.000 0.285 107 T C 0.065 174.933 174.700 0.279 0.000 0.991 107 T CA -0.699 61.458 62.100 0.096 0.000 0.966 107 T CB 1.574 70.478 68.868 0.061 0.000 0.962 107 T HN 0.217 nan 8.240 nan 0.000 0.438 108 V N 3.389 123.460 119.914 0.261 0.000 2.485 108 V HA 0.320 4.432 4.120 -0.012 0.000 0.287 108 V C 1.448 177.535 176.094 -0.011 0.000 1.022 108 V CA 0.502 62.895 62.300 0.155 0.000 1.067 108 V CB 0.865 32.716 31.823 0.047 0.000 0.967 108 V HN 1.173 nan 8.190 nan 0.000 0.479 109 G N 3.200 111.925 108.800 -0.125 0.000 2.673 109 G HA2 0.541 4.493 3.960 -0.012 0.000 0.208 109 G HA3 0.541 4.493 3.960 -0.012 0.000 0.208 109 G C 0.329 174.761 174.900 -0.779 0.000 1.128 109 G CA 0.745 45.688 45.100 -0.262 0.000 0.805 109 G HN 1.012 nan 8.290 nan 0.000 0.526 110 A N -0.968 121.293 122.820 -0.932 0.000 2.606 110 A HA 0.752 5.064 4.320 -0.012 0.000 0.293 110 A C -1.048 176.027 177.584 -0.848 0.000 1.082 110 A CA -0.369 50.662 52.037 -1.677 0.000 0.685 110 A CB 1.377 19.562 19.000 -1.358 0.000 1.284 110 A HN 0.058 nan 8.150 nan 0.000 0.408 111 T N 1.660 115.811 114.554 -0.671 0.000 2.886 111 T HA 0.641 4.983 4.350 -0.012 0.000 0.292 111 T C -0.290 174.399 174.700 -0.019 0.000 1.012 111 T CA -0.148 61.827 62.100 -0.208 0.000 0.982 111 T CB 0.920 69.738 68.868 -0.084 0.000 1.018 111 T HN 0.969 nan 8.240 nan 0.000 0.451 112 I N -0.242 120.318 120.570 -0.018 0.000 2.693 112 I HA 0.691 4.853 4.170 -0.012 0.000 0.303 112 I C 0.897 177.030 176.117 0.027 0.000 1.025 112 I CA -0.972 60.349 61.300 0.034 0.000 1.086 112 I CB 2.336 40.355 38.000 0.030 0.000 1.268 112 I HN 0.641 nan 8.210 nan 0.000 0.440 113 T N 0.074 114.651 114.554 0.038 0.000 3.001 113 T HA 0.664 5.006 4.350 -0.012 0.000 0.251 113 T C 0.667 175.384 174.700 0.029 0.000 1.040 113 T CA 0.172 62.289 62.100 0.028 0.000 0.985 113 T CB 0.163 69.050 68.868 0.032 0.000 1.011 113 T HN 1.262 nan 8.240 nan 0.000 0.509 114 G N 0.826 109.651 108.800 0.041 0.000 2.360 114 G HA2 0.450 4.403 3.960 -0.012 0.000 0.276 114 G HA3 0.450 4.403 3.960 -0.012 0.000 0.276 114 G C -1.879 173.063 174.900 0.071 0.000 1.256 114 G CA -0.455 44.685 45.100 0.066 0.000 0.890 114 G HN 0.840 nan 8.290 nan 0.000 0.486 115 H N -1.742 117.275 119.070 -0.089 0.000 3.037 115 H HA 0.717 5.266 4.556 -0.011 0.000 0.355 115 H C -1.130 174.126 175.328 -0.120 0.000 1.263 115 H CA -0.420 55.506 56.048 -0.204 0.000 1.129 115 H CB 1.328 30.889 29.762 -0.334 0.000 1.861 115 H HN 1.313 nan 8.280 nan 0.000 0.546 116 V N -0.547 119.247 119.914 -0.200 0.000 2.581 116 V HA 0.557 4.669 4.120 -0.012 0.000 0.303 116 V C -0.136 175.842 176.094 -0.195 0.000 1.041 116 V CA -0.906 61.256 62.300 -0.231 0.000 0.907 116 V CB 1.810 33.530 31.823 -0.171 0.000 0.994 116 V HN 0.801 nan 8.190 nan 0.000 0.442 117 E N 4.123 124.221 120.200 -0.171 0.000 2.113 117 E HA 0.542 4.885 4.350 -0.012 0.000 0.273 117 E C -0.946 175.558 176.600 -0.160 0.000 0.924 117 E CA -0.504 55.836 56.400 -0.099 0.000 0.764 117 E CB 1.986 31.672 29.700 -0.024 0.000 1.104 117 E HN 0.644 nan 8.360 nan 0.000 0.406 118 L N 4.124 125.219 121.223 -0.214 0.000 2.418 118 L HA 0.353 4.686 4.340 -0.012 0.000 0.265 118 L C -1.930 174.869 176.870 -0.118 0.000 1.143 118 L CA -2.093 52.605 54.840 -0.238 0.000 0.809 118 L CB 0.013 41.866 42.059 -0.342 0.000 1.124 118 L HN 0.261 nan 8.230 nan 0.000 0.456 119 P HA -0.006 nan 4.420 nan 0.000 0.267 119 P C -1.037 176.251 177.300 -0.020 0.000 1.200 119 P CA -0.087 62.995 63.100 -0.030 0.000 0.772 119 P CB 0.289 31.988 31.700 -0.002 0.000 0.855 120 Q N 1.698 121.493 119.800 -0.008 0.000 3.026 120 Q HA 0.145 4.478 4.340 -0.012 0.000 0.258 120 Q C -0.363 175.652 176.000 0.024 0.000 1.388 120 Q CA 0.420 56.223 55.803 0.002 0.000 1.000 120 Q CB -0.221 28.517 28.738 0.001 0.000 1.634 120 Q HN 0.340 nan 8.270 nan 0.000 0.571 121 D N 0.609 121.033 120.400 0.040 0.000 2.591 121 D HA 0.038 4.671 4.640 -0.012 0.000 0.222 121 D C 0.034 176.402 176.300 0.114 0.000 1.360 121 D CA -0.128 53.912 54.000 0.066 0.000 0.967 121 D CB 1.169 42.000 40.800 0.052 0.000 1.456 121 D HN 0.232 nan 8.370 nan 0.000 0.588 122 E N 1.698 121.997 120.200 0.165 0.000 2.110 122 E HA -0.143 4.199 4.350 -0.012 0.000 0.193 122 E C 1.841 178.598 176.600 0.262 0.000 0.988 122 E CA 1.181 57.779 56.400 0.330 0.000 0.804 122 E CB 0.253 30.183 29.700 0.385 0.000 0.745 122 E HN 0.539 nan 8.360 nan 0.000 0.458 123 A N 1.332 124.213 122.820 0.103 0.000 1.902 123 A HA -0.244 4.069 4.320 -0.012 0.000 0.217 123 A C 2.063 179.682 177.584 0.058 0.000 1.181 123 A CA 1.348 53.394 52.037 0.015 0.000 0.623 123 A CB -0.398 18.600 19.000 -0.003 0.000 0.818 123 A HN 0.171 nan 8.150 nan 0.000 0.443 124 Q N -0.622 119.235 119.800 0.095 0.000 2.119 124 Q HA -0.080 4.253 4.340 -0.012 0.000 0.201 124 Q C 2.051 178.167 176.000 0.193 0.000 0.972 124 Q CA 1.381 57.258 55.803 0.123 0.000 0.847 124 Q CB -0.316 28.480 28.738 0.096 0.000 0.903 124 Q HN 0.747 nan 8.270 nan 0.000 0.433 125 I N 0.863 121.553 120.570 0.199 0.000 2.163 125 I HA -0.304 3.859 4.170 -0.012 0.000 0.243 125 I C 2.494 178.856 176.117 0.409 0.000 1.085 125 I CA 1.062 62.514 61.300 0.253 0.000 1.347 125 I CB -0.485 37.600 38.000 0.143 0.000 1.044 125 I HN 0.148 nan 8.210 nan 0.000 0.408 126 A N 0.822 123.881 122.820 0.398 0.000 1.883 126 A HA -0.240 4.073 4.320 -0.012 0.000 0.217 126 A C 2.549 180.229 177.584 0.161 0.000 1.186 126 A CA 2.222 54.328 52.037 0.115 0.000 0.624 126 A CB -1.003 17.627 19.000 -0.616 0.000 0.822 126 A HN 0.452 nan 8.150 nan 0.000 0.444 127 A N -1.978 120.927 122.820 0.142 0.000 1.902 127 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 127 A C 2.013 179.750 177.584 0.255 0.000 1.181 127 A CA 1.504 53.645 52.037 0.173 0.000 0.623 127 A CB -0.899 18.175 19.000 0.122 0.000 0.818 127 A HN 0.831 nan 8.150 nan 0.000 0.443 128 W N 0.296 121.681 121.300 0.141 0.000 2.358 128 W HA -0.150 4.503 4.660 -0.013 0.000 0.303 128 W C 1.930 178.574 176.519 0.209 0.000 1.208 128 W CA 1.806 59.236 57.345 0.141 0.000 1.274 128 W CB -0.186 29.337 29.460 0.105 0.000 1.138 128 W HN 0.318 nan 8.180 nan 0.000 0.515 129 L N 0.765 122.358 121.223 0.615 0.000 2.083 129 L HA -0.120 4.213 4.340 -0.012 0.000 0.209 129 L C 2.463 179.706 176.870 0.622 0.000 1.083 129 L CA 2.062 57.279 54.840 0.628 0.000 0.752 129 L CB -0.879 41.611 42.059 0.717 0.000 0.899 129 L HN 0.040 nan 8.230 nan 0.000 0.433 130 A N -0.899 122.227 122.820 0.510 0.000 1.940 130 A HA -0.159 4.153 4.320 -0.012 0.000 0.219 130 A C 2.127 179.916 177.584 0.343 0.000 1.176 130 A CA 2.154 54.421 52.037 0.384 0.000 0.631 130 A CB -0.759 18.415 19.000 0.290 0.000 0.814 130 A HN 0.357 nan 8.150 nan 0.000 0.446 131 V N -0.468 119.548 119.914 0.170 0.000 2.575 131 V HA -0.078 4.035 4.120 -0.012 0.000 0.242 131 V C 1.539 177.570 176.094 -0.104 0.000 1.045 131 V CA 1.917 64.233 62.300 0.026 0.000 1.065 131 V CB -0.655 31.107 31.823 -0.101 0.000 0.717 131 V HN 0.644 nan 8.190 nan 0.000 0.467 132 N N -0.617 117.851 118.700 -0.386 0.000 2.197 132 N HA 0.451 5.183 4.740 -0.012 0.000 0.201 132 N C 0.568 175.755 175.510 -0.538 0.000 1.148 132 N CA 0.647 53.261 53.050 -0.726 0.000 0.883 132 N CB 1.373 38.760 38.487 -1.833 0.000 1.012 132 N HN 0.510 nan 8.380 nan 0.000 0.507 133 G N 0.853 109.458 108.800 -0.325 0.000 2.610 133 G HA2 -0.172 3.781 3.960 -0.012 0.000 0.304 133 G HA3 -0.172 3.781 3.960 -0.012 0.000 0.304 133 G C -2.860 171.973 174.900 -0.112 0.000 1.309 133 G CA -1.278 43.405 45.100 -0.696 0.000 0.906 133 G HN -0.111 nan 8.290 nan 0.000 0.521 134 P HA 0.351 nan 4.420 nan 0.000 0.265 134 P C -0.094 177.335 177.300 0.214 0.000 1.187 134 P CA -0.110 63.072 63.100 0.136 0.000 0.766 134 P CB 0.823 32.578 31.700 0.092 0.000 0.820 135 V N 2.708 122.748 119.914 0.210 0.000 2.540 135 V HA 0.547 4.660 4.120 -0.012 0.000 0.302 135 V C 0.246 176.385 176.094 0.075 0.000 1.035 135 V CA -0.998 61.381 62.300 0.132 0.000 0.873 135 V CB 1.604 33.477 31.823 0.084 0.000 0.992 135 V HN 0.617 nan 8.190 nan 0.000 0.428 136 A N 4.835 127.712 122.820 0.096 0.000 2.450 136 A HA 0.657 4.970 4.320 -0.012 0.000 0.255 136 A C -0.127 177.459 177.584 0.004 0.000 1.096 136 A CA -0.114 51.972 52.037 0.081 0.000 0.778 136 A CB 0.322 19.443 19.000 0.202 0.000 1.031 136 A HN 1.480 nan 8.150 nan 0.000 0.494 137 V N -0.225 119.656 119.914 -0.055 0.000 2.789 137 V HA 0.878 4.990 4.120 -0.012 0.000 0.311 137 V C 0.138 176.164 176.094 -0.114 0.000 1.073 137 V CA -0.545 61.697 62.300 -0.096 0.000 0.921 137 V CB 1.110 32.843 31.823 -0.150 0.000 1.009 137 V HN 1.541 nan 8.190 nan 0.000 0.426 138 A N 3.451 126.212 122.820 -0.100 0.000 2.327 138 A HA 0.911 5.224 4.320 -0.012 0.000 0.283 138 A C 0.033 177.547 177.584 -0.116 0.000 1.127 138 A CA 0.031 52.003 52.037 -0.108 0.000 0.810 138 A CB 1.036 19.991 19.000 -0.075 0.000 1.066 138 A HN 2.280 nan 8.150 nan 0.000 0.492 139 V N -0.691 119.134 119.914 -0.149 0.000 3.078 139 V HA 0.589 4.701 4.120 -0.012 0.000 0.311 139 V C -0.738 175.242 176.094 -0.190 0.000 1.138 139 V CA -1.033 61.172 62.300 -0.158 0.000 1.007 139 V CB 1.982 33.682 31.823 -0.205 0.000 1.045 139 V HN 0.754 nan 8.190 nan 0.000 0.432 140 D N 2.108 122.408 120.400 -0.167 0.000 2.352 140 D HA 0.555 5.187 4.640 -0.012 0.000 0.245 140 D C 0.615 176.656 176.300 -0.431 0.000 1.224 140 D CA 0.421 54.306 54.000 -0.191 0.000 0.879 140 D CB 1.443 42.195 40.800 -0.080 0.000 1.057 140 D HN 0.976 nan 8.370 nan 0.000 0.491 141 A N 2.920 125.381 122.820 -0.599 0.000 2.460 141 A HA 0.069 4.382 4.320 -0.012 0.000 0.258 141 A C 1.873 179.206 177.584 -0.418 0.000 1.300 141 A CA 0.283 51.647 52.037 -1.122 0.000 0.913 141 A CB -0.217 18.057 19.000 -1.211 0.000 1.031 141 A HN 0.522 nan 8.150 nan 0.000 0.512 142 S N 0.558 116.138 115.700 -0.200 0.000 2.400 142 S HA -0.167 4.296 4.470 -0.012 0.000 0.232 142 S C 1.627 176.271 174.600 0.073 0.000 1.025 142 S CA 1.672 59.844 58.200 -0.047 0.000 0.993 142 S CB -0.681 62.501 63.200 -0.031 0.000 0.808 142 S HN 1.026 nan 8.310 nan 0.000 0.478 143 S N -1.236 114.552 115.700 0.147 0.000 2.618 143 S HA 0.273 4.736 4.470 -0.012 0.000 0.242 143 S C 0.008 174.937 174.600 0.548 0.000 0.972 143 S CA -0.806 57.568 58.200 0.290 0.000 1.004 143 S CB -0.667 62.686 63.200 0.255 0.000 0.778 143 S HN 0.622 nan 8.310 nan 0.000 0.459 144 W N 0.953 122.412 121.300 0.265 0.000 3.239 144 W HA 0.507 5.159 4.660 -0.013 0.000 0.368 144 W C 1.268 178.143 176.519 0.592 0.000 1.154 144 W CA -1.109 56.504 57.345 0.447 0.000 1.860 144 W CB -0.355 29.398 29.460 0.489 0.000 1.094 144 W HN 0.317 nan 8.180 nan 0.000 0.643 145 M N -0.300 119.632 119.600 0.552 0.000 2.394 145 M HA -0.017 4.456 4.480 -0.012 0.000 0.264 145 M C 1.692 178.211 176.300 0.366 0.000 1.073 145 M CA 1.529 57.067 55.300 0.397 0.000 1.111 145 M CB -1.867 30.850 32.600 0.194 0.000 1.401 145 M HN 0.088 nan 8.290 nan 0.000 0.448 146 T N -4.562 110.191 114.554 0.332 0.000 3.044 146 T HA 0.076 4.419 4.350 -0.012 0.000 0.260 146 T C 0.266 175.053 174.700 0.144 0.000 1.019 146 T CA -0.494 61.727 62.100 0.201 0.000 0.921 146 T CB -0.503 68.443 68.868 0.130 0.000 1.053 146 T HN 0.180 nan 8.240 nan 0.000 0.533 147 Y N 3.474 123.824 120.300 0.084 0.000 2.632 147 Y HA 0.305 4.847 4.550 -0.013 0.000 0.329 147 Y C 1.321 176.995 175.900 -0.376 0.000 1.174 147 Y CA 0.791 58.802 58.100 -0.148 0.000 1.469 147 Y CB 0.900 39.237 38.460 -0.204 0.000 1.242 147 Y HN 0.291 nan 8.280 nan 0.000 0.540 148 T N 1.478 115.489 114.554 -0.904 0.000 3.016 148 T HA 0.603 4.946 4.350 -0.012 0.000 0.271 148 T C 0.415 174.562 174.700 -0.922 0.000 0.968 148 T CA 0.142 61.788 62.100 -0.758 0.000 0.891 148 T CB 0.126 68.762 68.868 -0.386 0.000 1.149 148 T HN 1.058 nan 8.240 nan 0.000 0.524 149 G N -0.957 106.968 108.800 -1.457 0.000 2.336 149 G HA2 0.553 4.506 3.960 -0.012 0.000 0.300 149 G HA3 0.553 4.506 3.960 -0.012 0.000 0.300 149 G C -0.123 174.449 174.900 -0.547 0.000 1.375 149 G CA 0.005 44.578 45.100 -0.877 0.000 0.885 149 G HN 1.449 nan 8.290 nan 0.000 0.599 150 G N -2.287 106.382 108.800 -0.218 0.000 2.728 150 G HA2 0.278 4.230 3.960 -0.012 0.000 0.294 150 G HA3 0.278 4.230 3.960 -0.012 0.000 0.294 150 G C -0.458 174.448 174.900 0.011 0.000 1.342 150 G CA 0.090 45.134 45.100 -0.093 0.000 0.866 150 G HN 1.786 nan 8.290 nan 0.000 0.534 151 V N 1.556 121.462 119.914 -0.014 0.000 2.348 151 V HA 0.498 4.611 4.120 -0.012 0.000 0.270 151 V C 1.095 177.227 176.094 0.063 0.000 1.037 151 V CA 0.121 62.422 62.300 0.002 0.000 0.872 151 V CB 1.278 33.106 31.823 0.009 0.000 1.002 151 V HN 0.818 nan 8.190 nan 0.000 0.464 152 M N 5.165 124.801 119.600 0.059 0.000 2.246 152 M HA 0.120 4.592 4.480 -0.012 0.000 0.350 152 M C 1.025 177.376 176.300 0.086 0.000 1.406 152 M CA 0.499 55.836 55.300 0.062 0.000 1.089 152 M CB 0.888 33.459 32.600 -0.048 0.000 1.782 152 M HN 0.855 nan 8.290 nan 0.000 0.457 153 T N -0.925 113.685 114.554 0.093 0.000 2.975 153 T HA 0.155 4.497 4.350 -0.012 0.000 0.257 153 T C 0.796 175.555 174.700 0.100 0.000 1.003 153 T CA 0.103 62.261 62.100 0.095 0.000 0.932 153 T CB 0.151 69.065 68.868 0.078 0.000 1.087 153 T HN 0.588 nan 8.240 nan 0.000 0.512 154 S N 0.888 116.653 115.700 0.107 0.000 2.499 154 S HA 0.372 4.835 4.470 -0.012 0.000 0.238 154 S C 0.171 174.852 174.600 0.135 0.000 1.205 154 S CA -0.717 57.547 58.200 0.107 0.000 1.203 154 S CB -1.026 62.228 63.200 0.090 0.000 0.954 154 S HN 0.618 nan 8.310 nan 0.000 0.484 155 c N 2.414 121.112 118.600 0.163 0.000 2.648 155 c HA 0.455 5.018 4.570 -0.012 0.000 0.419 155 c C 0.729 174.922 174.090 0.172 0.000 1.352 155 c CA -0.249 56.212 56.329 0.220 0.000 1.816 155 c CB -0.791 41.894 42.510 0.292 0.000 2.598 155 c HN 0.485 nan 8.230 nan 0.000 0.598 156 V N 7.826 127.838 119.914 0.164 0.000 2.485 156 V HA 0.148 4.260 4.120 -0.012 0.000 0.287 156 V C 0.695 176.839 176.094 0.083 0.000 1.022 156 V CA 0.829 63.193 62.300 0.106 0.000 1.067 156 V CB 0.978 32.854 31.823 0.088 0.000 0.967 156 V HN 0.997 nan 8.190 nan 0.000 0.479 157 S N 4.561 120.301 115.700 0.067 0.000 2.080 157 S HA 0.352 4.814 4.470 -0.012 0.000 0.162 157 S C 0.584 175.202 174.600 0.031 0.000 1.618 157 S CA -0.628 57.604 58.200 0.053 0.000 1.200 157 S CB 0.334 63.576 63.200 0.071 0.000 1.135 157 S HN 0.889 nan 8.310 nan 0.000 0.455 158 E N 0.845 121.054 120.200 0.015 0.000 2.399 158 E HA 0.143 4.485 4.350 -0.012 0.000 0.206 158 E C 0.222 176.819 176.600 -0.006 0.000 0.812 158 E CA 0.092 56.497 56.400 0.008 0.000 1.138 158 E CB 0.475 30.181 29.700 0.010 0.000 1.140 158 E HN 0.285 nan 8.360 nan 0.000 0.536 159 Q N 1.133 120.922 119.800 -0.018 0.000 2.275 159 Q HA 0.288 4.620 4.340 -0.012 0.000 0.258 159 Q C -1.706 174.267 176.000 -0.045 0.000 0.960 159 Q CA -0.133 55.653 55.803 -0.028 0.000 0.801 159 Q CB 1.340 30.062 28.738 -0.028 0.000 1.302 159 Q HN 0.056 nan 8.270 nan 0.000 0.433 160 L N 4.028 125.225 121.223 -0.044 0.000 2.534 160 L HA 0.155 4.488 4.340 -0.012 0.000 0.271 160 L C 0.199 177.038 176.870 -0.052 0.000 1.178 160 L CA 0.685 55.492 54.840 -0.056 0.000 0.907 160 L CB 0.286 42.316 42.059 -0.049 0.000 1.164 160 L HN 0.824 nan 8.230 nan 0.000 0.482 161 D N -0.525 119.841 120.400 -0.056 0.000 2.497 161 D HA 0.097 4.729 4.640 -0.012 0.000 0.256 161 D C -0.031 176.288 176.300 0.033 0.000 1.273 161 D CA -0.193 53.787 54.000 -0.033 0.000 0.812 161 D CB 0.238 41.004 40.800 -0.058 0.000 1.190 161 D HN 0.448 nan 8.370 nan 0.000 0.524 162 H N -0.558 118.433 119.070 -0.131 0.000 3.046 162 H HA 0.689 5.237 4.556 -0.013 0.000 0.361 162 H C -1.134 174.118 175.328 -0.127 0.000 1.235 162 H CA -0.459 55.505 56.048 -0.139 0.000 1.146 162 H CB 2.166 31.768 29.762 -0.268 0.000 1.859 162 H HN 0.069 nan 8.280 nan 0.000 0.548 163 G N 1.947 110.516 108.800 -0.385 0.000 2.590 163 G HA2 0.596 4.548 3.960 -0.012 0.000 0.310 163 G HA3 0.596 4.548 3.960 -0.012 0.000 0.310 163 G C -0.994 173.554 174.900 -0.587 0.000 1.347 163 G CA -0.087 44.804 45.100 -0.349 0.000 0.963 163 G HN 0.774 nan 8.290 nan 0.000 0.494 164 V N -0.103 119.571 119.914 -0.400 0.000 3.084 164 V HA 0.876 4.988 4.120 -0.012 0.000 0.311 164 V C -1.341 174.678 176.094 -0.125 0.000 1.311 164 V CA -1.324 60.790 62.300 -0.309 0.000 1.062 164 V CB 1.666 33.331 31.823 -0.264 0.000 1.113 164 V HN 0.808 nan 8.190 nan 0.000 0.468 165 L N 0.893 122.085 121.223 -0.052 0.000 2.404 165 L HA 0.608 4.941 4.340 -0.012 0.000 0.272 165 L C -0.785 176.142 176.870 0.095 0.000 0.980 165 L CA -0.348 54.509 54.840 0.028 0.000 0.836 165 L CB 1.347 43.437 42.059 0.052 0.000 1.238 165 L HN 0.716 nan 8.230 nan 0.000 0.408 166 L N 5.886 127.162 121.223 0.088 0.000 2.477 166 L HA 0.155 4.488 4.340 -0.012 0.000 0.272 166 L C 1.062 178.113 176.870 0.301 0.000 1.157 166 L CA -0.101 54.840 54.840 0.168 0.000 0.889 166 L CB 0.897 42.987 42.059 0.051 0.000 1.158 166 L HN 0.706 nan 8.230 nan 0.000 0.473 167 V N -0.240 119.901 119.914 0.379 0.000 3.528 167 V HA 0.659 4.771 4.120 -0.012 0.000 0.294 167 V C 0.592 176.973 176.094 0.478 0.000 1.404 167 V CA 0.466 63.028 62.300 0.437 0.000 1.065 167 V CB 0.161 32.220 31.823 0.394 0.000 0.904 167 V HN 0.863 nan 8.190 nan 0.000 0.435 168 G N -0.024 109.059 108.800 0.470 0.000 2.315 168 G HA2 0.530 4.483 3.960 -0.012 0.000 0.294 168 G HA3 0.530 4.483 3.960 -0.012 0.000 0.294 168 G C -1.653 173.516 174.900 0.448 0.000 1.300 168 G CA -0.087 45.212 45.100 0.332 0.000 0.843 168 G HN 1.134 nan 8.290 nan 0.000 0.527 169 Y N -1.655 118.713 120.300 0.112 0.000 2.656 169 Y HA 0.832 5.375 4.550 -0.013 0.000 0.334 169 Y C -1.354 174.365 175.900 -0.301 0.000 1.179 169 Y CA -1.631 56.405 58.100 -0.106 0.000 1.050 169 Y CB 1.895 40.126 38.460 -0.381 0.000 1.308 169 Y HN 0.681 nan 8.280 nan 0.000 0.456 170 N N 1.198 119.621 118.700 -0.462 0.000 2.558 170 N HA 0.251 4.984 4.740 -0.012 0.000 0.285 170 N C -1.128 174.129 175.510 -0.422 0.000 1.112 170 N CA -0.431 52.272 53.050 -0.580 0.000 0.857 170 N CB 1.255 39.157 38.487 -0.975 0.000 1.376 170 N HN 0.833 nan 8.380 nan 0.000 0.526 171 D N 0.851 121.160 120.400 -0.150 0.000 2.355 171 D HA 0.088 4.721 4.640 -0.012 0.000 0.218 171 D C 0.768 176.993 176.300 -0.126 0.000 1.004 171 D CA 0.578 54.501 54.000 -0.129 0.000 0.880 171 D CB 0.507 41.274 40.800 -0.054 0.000 0.911 171 D HN 0.393 nan 8.370 nan 0.000 0.528 172 S N 0.089 115.702 115.700 -0.145 0.000 2.478 172 S HA 0.172 4.634 4.470 -0.012 0.000 0.222 172 S C 1.101 175.651 174.600 -0.084 0.000 1.008 172 S CA -0.171 57.969 58.200 -0.101 0.000 0.928 172 S CB 0.369 63.512 63.200 -0.094 0.000 0.781 172 S HN 0.304 nan 8.310 nan 0.000 0.518 173 A N 1.225 123.976 122.820 -0.115 0.000 2.466 173 A HA 0.616 4.929 4.320 -0.012 0.000 0.238 173 A C 1.625 179.207 177.584 -0.004 0.000 1.074 173 A CA 0.355 52.376 52.037 -0.027 0.000 0.774 173 A CB -0.139 18.887 19.000 0.044 0.000 1.015 173 A HN 0.360 nan 8.150 nan 0.000 0.498 174 A N 1.213 124.049 122.820 0.027 0.000 1.917 174 A HA 0.083 4.395 4.320 -0.012 0.000 0.219 174 A C 0.905 178.506 177.584 0.029 0.000 1.182 174 A CA 1.974 54.025 52.037 0.022 0.000 0.633 174 A CB -0.562 18.454 19.000 0.027 0.000 0.819 174 A HN 1.025 nan 8.150 nan 0.000 0.448 175 V N 1.623 121.574 119.914 0.063 0.000 2.293 175 V HA 0.277 4.389 4.120 -0.012 0.000 0.275 175 V C -2.586 173.563 176.094 0.092 0.000 1.021 175 V CA -1.809 60.535 62.300 0.073 0.000 0.815 175 V CB 1.022 32.900 31.823 0.092 0.000 1.025 175 V HN 0.157 nan 8.190 nan 0.000 0.448 176 P HA 0.148 nan 4.420 nan 0.000 0.265 176 P C -1.179 176.099 177.300 -0.038 0.000 1.187 176 P CA 0.373 63.404 63.100 -0.114 0.000 0.766 176 P CB 0.138 31.751 31.700 -0.145 0.000 0.820 177 Y N -0.943 119.306 120.300 -0.084 0.000 2.581 177 Y HA 0.681 5.223 4.550 -0.012 0.000 0.345 177 Y C -1.199 174.661 175.900 -0.067 0.000 1.036 177 Y CA -1.746 56.326 58.100 -0.047 0.000 1.042 177 Y CB 0.604 39.083 38.460 0.031 0.000 1.289 177 Y HN 0.320 nan 8.280 nan 0.000 0.471 178 W N 2.318 123.827 121.300 0.348 0.000 2.313 178 W HA 0.701 5.354 4.660 -0.012 0.000 0.328 178 W C -0.824 175.904 176.519 0.348 0.000 1.197 178 W CA -0.652 56.881 57.345 0.313 0.000 1.235 178 W CB 1.310 30.902 29.460 0.219 0.000 1.158 178 W HN 0.364 nan 8.180 nan 0.000 0.578 179 I N 3.940 124.871 120.570 0.602 0.000 2.362 179 I HA 0.380 4.542 4.170 -0.012 0.000 0.289 179 I C -0.440 175.911 176.117 0.390 0.000 0.994 179 I CA -0.634 60.908 61.300 0.404 0.000 1.158 179 I CB 0.765 38.947 38.000 0.303 0.000 1.315 179 I HN 0.139 nan 8.210 nan 0.000 0.451 180 I N 6.012 126.786 120.570 0.339 0.000 2.466 180 I HA 0.310 4.473 4.170 -0.012 0.000 0.289 180 I C -0.151 176.127 176.117 0.268 0.000 1.026 180 I CA -0.799 60.661 61.300 0.267 0.000 1.078 180 I CB 2.042 40.133 38.000 0.152 0.000 1.249 180 I HN 0.511 nan 8.210 nan 0.000 0.429 181 K N 5.362 125.847 120.400 0.142 0.000 2.285 181 K HA 0.224 4.536 4.320 -0.012 0.000 0.286 181 K C -0.449 176.006 176.600 -0.241 0.000 1.072 181 K CA -0.312 55.815 56.287 -0.267 0.000 0.913 181 K CB 0.619 33.048 32.500 -0.117 0.000 1.067 181 K HN 0.491 nan 8.250 nan 0.000 0.479 182 N N 0.759 119.267 118.700 -0.320 0.000 2.478 182 N HA 0.181 4.914 4.740 -0.012 0.000 0.275 182 N C -0.579 174.704 175.510 -0.377 0.000 1.221 182 N CA -0.415 52.391 53.050 -0.406 0.000 0.979 182 N CB 1.425 39.526 38.487 -0.643 0.000 1.202 182 N HN 0.545 nan 8.380 nan 0.000 0.564 183 S N -0.253 115.164 115.700 -0.471 0.000 2.592 183 S HA 0.287 4.749 4.470 -0.012 0.000 0.243 183 S C -0.639 173.893 174.600 -0.115 0.000 1.160 183 S CA -0.685 57.324 58.200 -0.319 0.000 1.145 183 S CB -0.489 62.453 63.200 -0.430 0.000 0.909 183 S HN 0.506 nan 8.310 nan 0.000 0.487 184 W N 3.448 124.602 121.300 -0.243 0.000 2.390 184 W HA 0.390 5.043 4.660 -0.011 0.000 0.397 184 W C 0.768 177.262 176.519 -0.041 0.000 0.839 184 W CA -0.394 56.824 57.345 -0.212 0.000 2.576 184 W CB -1.379 27.858 29.460 -0.373 0.000 1.346 184 W HN 0.684 nan 8.180 nan 0.000 0.708 185 T N -3.619 111.018 114.554 0.138 0.000 0.541 185 T HA -0.278 4.065 4.350 -0.012 0.000 0.774 185 T C 0.965 175.771 174.700 0.177 0.000 0.992 185 T CA 1.051 63.227 62.100 0.128 0.000 4.077 185 T CB -0.784 68.160 68.868 0.126 0.000 2.303 185 T HN 0.299 nan 8.240 nan 0.000 0.398 186 T N -1.684 112.953 114.554 0.140 0.000 3.118 186 T HA 0.087 4.430 4.350 -0.012 0.000 0.260 186 T C 1.658 176.451 174.700 0.156 0.000 1.139 186 T CA 1.257 63.446 62.100 0.148 0.000 1.085 186 T CB -0.098 68.840 68.868 0.117 0.000 0.934 186 T HN 0.695 nan 8.240 nan 0.000 0.518 187 Q N 0.023 119.924 119.800 0.169 0.000 2.230 187 Q HA 0.192 4.524 4.340 -0.012 0.000 0.202 187 Q C 0.302 176.427 176.000 0.210 0.000 0.963 187 Q CA 0.429 56.324 55.803 0.153 0.000 0.866 187 Q CB -0.320 28.500 28.738 0.137 0.000 0.931 187 Q HN 0.836 nan 8.270 nan 0.000 0.452 188 W N 0.796 122.171 121.300 0.125 0.000 2.272 188 W HA 0.417 5.070 4.660 -0.011 0.000 0.318 188 W C 1.128 177.746 176.519 0.164 0.000 1.255 188 W CA 1.052 58.507 57.345 0.183 0.000 1.200 188 W CB 0.296 29.950 29.460 0.323 0.000 1.170 188 W HN 0.395 nan 8.180 nan 0.000 0.549 189 G N 4.046 112.395 108.800 -0.751 0.000 2.596 189 G HA2 -0.344 3.608 3.960 -0.012 0.000 0.295 189 G HA3 -0.344 3.608 3.960 -0.012 0.000 0.295 189 G C -0.329 174.404 174.900 -0.279 0.000 1.240 189 G CA 0.352 45.008 45.100 -0.741 0.000 0.985 189 G HN 0.686 nan 8.290 nan 0.000 0.555 190 E N 2.250 122.401 120.200 -0.082 0.000 1.932 190 E HA 0.410 4.753 4.350 -0.012 0.000 0.259 190 E C 0.113 176.800 176.600 0.145 0.000 1.099 190 E CA 0.248 56.650 56.400 0.004 0.000 0.970 190 E CB -0.112 29.597 29.700 0.016 0.000 1.143 190 E HN 0.526 nan 8.360 nan 0.000 0.441 191 E N 1.002 121.268 120.200 0.110 0.000 2.440 191 E HA -0.312 4.031 4.350 -0.012 0.000 0.246 191 E C 0.764 177.520 176.600 0.261 0.000 1.165 191 E CA 0.327 56.831 56.400 0.174 0.000 0.726 191 E CB -1.375 28.426 29.700 0.167 0.000 1.271 191 E HN 0.978 nan 8.360 nan 0.000 0.397 192 G N -1.486 107.453 108.800 0.230 0.000 2.195 192 G HA2 -0.319 3.633 3.960 -0.012 0.000 0.224 192 G HA3 -0.319 3.633 3.960 -0.012 0.000 0.224 192 G C -0.153 174.786 174.900 0.065 0.000 0.990 192 G CA 0.207 45.413 45.100 0.178 0.000 0.639 192 G HN 0.284 nan 8.290 nan 0.000 0.514 193 Y N -0.350 120.068 120.300 0.196 0.000 2.496 193 Y HA 0.782 5.326 4.550 -0.011 0.000 0.331 193 Y C 0.438 176.379 175.900 0.069 0.000 1.140 193 Y CA -0.891 57.297 58.100 0.146 0.000 1.166 193 Y CB 1.789 40.296 38.460 0.079 0.000 1.249 193 Y HN 0.238 nan 8.280 nan 0.000 0.479 194 I N 2.148 122.791 120.570 0.123 0.000 2.545 194 I HA 0.518 4.681 4.170 -0.012 0.000 0.292 194 I C -1.153 174.875 176.117 -0.148 0.000 1.040 194 I CA -0.874 60.257 61.300 -0.282 0.000 1.068 194 I CB 1.220 38.714 38.000 -0.844 0.000 1.251 194 I HN 0.608 nan 8.210 nan 0.000 0.424 195 R N 7.791 128.196 120.500 -0.158 0.000 2.294 195 R HA 0.593 4.926 4.340 -0.012 0.000 0.319 195 R C -0.815 175.427 176.300 -0.097 0.000 0.984 195 R CA -0.588 55.455 56.100 -0.095 0.000 0.861 195 R CB 1.460 31.574 30.300 -0.310 0.000 1.104 195 R HN 0.595 nan 8.270 nan 0.000 0.451 196 I N -0.732 119.878 120.570 0.066 0.000 2.603 196 I HA 0.651 4.813 4.170 -0.012 0.000 0.300 196 I C 0.143 176.411 176.117 0.253 0.000 1.017 196 I CA -1.201 60.168 61.300 0.115 0.000 1.098 196 I CB 2.009 40.101 38.000 0.153 0.000 1.279 196 I HN 0.547 nan 8.210 nan 0.000 0.437 197 A N 4.591 127.532 122.820 0.201 0.000 2.555 197 A HA 0.139 4.452 4.320 -0.012 0.000 0.233 197 A C 0.050 177.764 177.584 0.215 0.000 1.060 197 A CA 0.114 52.265 52.037 0.189 0.000 0.759 197 A CB 0.155 19.238 19.000 0.138 0.000 0.995 197 A HN 0.855 nan 8.150 nan 0.000 0.506 198 K N 1.044 121.481 120.400 0.062 0.000 2.244 198 K HA 0.528 4.840 4.320 -0.012 0.000 0.260 198 K C 0.681 177.262 176.600 -0.031 0.000 0.951 198 K CA 0.252 56.479 56.287 -0.100 0.000 0.826 198 K CB 0.810 32.940 32.500 -0.616 0.000 1.108 198 K HN 1.544 nan 8.250 nan 0.000 0.433 199 G N 1.860 110.703 108.800 0.071 0.000 2.211 199 G HA2 -0.234 3.718 3.960 -0.012 0.000 0.201 199 G HA3 -0.234 3.718 3.960 -0.012 0.000 0.201 199 G C 0.183 175.133 174.900 0.084 0.000 0.997 199 G CA 0.262 45.394 45.100 0.054 0.000 0.652 199 G HN 0.707 nan 8.290 nan 0.000 0.500 200 S N -0.139 115.631 115.700 0.117 0.000 2.754 200 S HA 0.401 4.864 4.470 -0.012 0.000 0.247 200 S C 0.593 175.265 174.600 0.121 0.000 1.031 200 S CA 0.683 58.945 58.200 0.104 0.000 1.014 200 S CB 0.236 63.492 63.200 0.093 0.000 0.918 200 S HN 1.193 nan 8.310 nan 0.000 0.519 201 N N 2.700 121.491 118.700 0.152 0.000 2.714 201 N HA -0.164 4.569 4.740 -0.012 0.000 0.252 201 N C -0.630 174.966 175.510 0.142 0.000 1.014 201 N CA 0.509 53.644 53.050 0.142 0.000 0.735 201 N CB -1.190 37.354 38.487 0.095 0.000 0.924 201 N HN 0.588 nan 8.380 nan 0.000 0.540 202 Q N -0.365 119.548 119.800 0.188 0.000 2.315 202 Q HA 0.053 4.385 4.340 -0.012 0.000 0.289 202 Q C 1.256 177.369 176.000 0.188 0.000 1.044 202 Q CA 0.945 56.863 55.803 0.192 0.000 0.920 202 Q CB 0.118 28.996 28.738 0.232 0.000 1.214 202 Q HN 0.602 nan 8.270 nan 0.000 0.392 203 c N 1.004 119.713 118.600 0.182 0.000 4.265 203 c HA -0.225 4.338 4.570 -0.012 0.000 0.287 203 c C 1.115 175.244 174.090 0.064 0.000 1.451 203 c CA 0.403 56.822 56.329 0.151 0.000 1.966 203 c CB -2.887 39.788 42.510 0.277 0.000 1.302 203 c HN 1.008 nan 8.230 nan 0.000 0.794 204 L N -3.068 118.193 121.223 0.063 0.000 4.040 204 L HA -0.265 4.067 4.340 -0.012 0.000 0.410 204 L C 1.503 178.374 176.870 0.002 0.000 1.187 204 L CA 0.570 55.427 54.840 0.029 0.000 0.956 204 L CB -1.845 40.217 42.059 0.005 0.000 2.022 204 L HN 0.501 nan 8.230 nan 0.000 0.897 205 V N 1.223 121.142 119.914 0.010 0.000 2.546 205 V HA -0.284 3.829 4.120 -0.012 0.000 0.254 205 V C 2.453 178.474 176.094 -0.122 0.000 1.076 205 V CA 2.724 64.977 62.300 -0.079 0.000 1.087 205 V CB -0.268 31.470 31.823 -0.142 0.000 0.674 205 V HN 0.749 nan 8.190 nan 0.000 0.470 206 K N -1.206 119.167 120.400 -0.045 0.000 2.459 206 K HA -0.014 4.298 4.320 -0.012 0.000 0.193 206 K C 1.520 178.098 176.600 -0.036 0.000 1.030 206 K CA 0.756 57.021 56.287 -0.036 0.000 1.026 206 K CB -0.105 32.415 32.500 0.033 0.000 0.809 206 K HN 0.403 nan 8.250 nan 0.000 0.504 207 E N 1.575 121.755 120.200 -0.033 0.000 2.152 207 E HA -0.123 4.219 4.350 -0.012 0.000 0.192 207 E C 0.081 176.661 176.600 -0.034 0.000 0.983 207 E CA 1.036 57.421 56.400 -0.026 0.000 0.818 207 E CB 0.175 29.864 29.700 -0.020 0.000 0.758 207 E HN 0.510 nan 8.360 nan 0.000 0.467 208 E N -0.071 120.101 120.200 -0.047 0.000 3.352 208 E HA 0.404 4.747 4.350 -0.012 0.000 0.254 208 E C -1.570 175.001 176.600 -0.049 0.000 1.229 208 E CA -0.220 56.156 56.400 -0.040 0.000 0.949 208 E CB 0.719 30.398 29.700 -0.034 0.000 1.373 208 E HN 0.066 nan 8.360 nan 0.000 0.392 209 A N 1.754 124.533 122.820 -0.068 0.000 2.292 209 A HA 0.805 5.118 4.320 -0.012 0.000 0.319 209 A C -0.296 177.232 177.584 -0.094 0.000 1.206 209 A CA -0.248 51.733 52.037 -0.094 0.000 0.835 209 A CB 1.080 19.995 19.000 -0.141 0.000 1.164 209 A HN 0.473 nan 8.150 nan 0.000 0.505 210 S N 0.560 116.226 115.700 -0.057 0.000 2.643 210 S HA 0.853 5.316 4.470 -0.012 0.000 0.270 210 S C -0.668 173.889 174.600 -0.073 0.000 1.166 210 S CA -0.192 57.980 58.200 -0.046 0.000 0.815 210 S CB 1.410 64.724 63.200 0.191 0.000 1.139 210 S HN 1.866 nan 8.310 nan 0.000 0.472 211 S N -0.267 115.298 115.700 -0.224 0.000 2.535 211 S HA 0.710 5.173 4.470 -0.012 0.000 0.272 211 S C -0.308 173.968 174.600 -0.541 0.000 1.149 211 S CA -0.180 57.843 58.200 -0.296 0.000 0.888 211 S CB 1.096 64.227 63.200 -0.116 0.000 1.110 211 S HN 1.802 nan 8.310 nan 0.000 0.463 212 A N 2.496 124.834 122.820 -0.803 0.000 2.429 212 A HA 0.600 4.912 4.320 -0.012 0.000 0.242 212 A C -0.323 177.176 177.584 -0.142 0.000 1.088 212 A CA -0.163 51.531 52.037 -0.572 0.000 0.784 212 A CB 0.105 18.880 19.000 -0.375 0.000 1.038 212 A HN 1.035 nan 8.150 nan 0.000 0.501 213 V N 1.974 121.854 119.914 -0.056 0.000 2.487 213 V HA 0.276 4.388 4.120 -0.012 0.000 0.298 213 V C 0.725 176.853 176.094 0.056 0.000 1.028 213 V CA -0.390 61.929 62.300 0.032 0.000 0.860 213 V CB 1.393 33.237 31.823 0.035 0.000 0.991 213 V HN 0.731 nan 8.190 nan 0.000 0.427 214 V N 3.275 123.243 119.914 0.089 0.000 2.575 214 V HA 0.173 4.286 4.120 -0.012 0.000 0.242 214 V C 1.800 177.957 176.094 0.104 0.000 1.045 214 V CA 1.358 63.744 62.300 0.144 0.000 1.065 214 V CB -0.483 31.468 31.823 0.214 0.000 0.717 214 V HN 0.972 nan 8.190 nan 0.000 0.467 215 G N 0.000 108.836 108.800 0.060 0.000 5.446 215 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 215 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 215 G CA 0.000 45.122 45.100 0.037 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925