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 3dku_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 F N 2.471 122.424 119.950 0.005 0.000 2.623 2 F HA 0.427 4.682 4.527 -0.454 0.000 0.383 2 F C -0.546 175.263 175.800 0.015 0.000 1.077 2 F CA 0.853 58.856 58.000 0.005 0.000 1.268 2 F CB 0.314 39.313 39.000 -0.000 0.000 1.053 2 F HN 0.359 nan 8.300 nan 0.000 0.571 3 K N 7.851 127.644 120.400 -1.011 0.000 2.535 3 K HA 0.356 4.404 4.320 -0.453 0.000 0.250 3 K C -2.677 173.361 176.600 -0.937 0.000 0.948 3 K CA -1.837 53.963 56.287 -0.812 0.000 0.796 3 K CB 1.851 34.158 32.500 -0.322 0.000 1.216 3 K HN 0.368 nan 8.250 nan 0.000 0.432 4 P HA 0.105 nan 4.420 nan 0.000 0.274 4 P C -0.722 176.569 177.300 -0.015 0.000 1.246 4 P CA -0.256 62.673 63.100 -0.285 0.000 0.795 4 P CB 0.658 32.353 31.700 -0.007 0.000 1.006 5 H N -0.828 118.138 119.070 -0.174 0.000 2.683 5 H HA 0.270 4.554 4.556 -0.455 0.000 0.339 5 H C -0.278 175.199 175.328 0.249 0.000 1.081 5 H CA -0.747 55.306 56.048 0.008 0.000 1.432 5 H CB 1.082 30.785 29.762 -0.098 0.000 1.462 5 H HN 0.086 nan 8.280 nan 0.000 0.557 6 V N 3.476 123.628 119.914 0.397 0.000 2.417 6 V HA 0.228 4.076 4.120 -0.453 0.000 0.291 6 V C 0.332 176.692 176.094 0.445 0.000 1.024 6 V CA -0.546 62.012 62.300 0.431 0.000 0.861 6 V CB 1.639 33.663 31.823 0.335 0.000 0.985 6 V HN 0.927 nan 8.190 nan 0.000 0.436 7 T N 1.643 116.463 114.554 0.444 0.000 2.906 7 T HA 0.860 4.938 4.350 -0.453 0.000 0.295 7 T C -0.651 174.250 174.700 0.336 0.000 1.075 7 T CA -0.755 61.507 62.100 0.269 0.000 1.005 7 T CB 1.934 70.840 68.868 0.063 0.000 1.136 7 T HN 0.861 nan 8.240 nan 0.000 0.498 8 V N -1.686 118.382 119.914 0.258 0.000 2.914 8 V HA 1.042 4.891 4.120 -0.453 0.000 0.314 8 V C -0.418 175.831 176.094 0.259 0.000 1.084 8 V CA -1.103 61.418 62.300 0.369 0.000 0.963 8 V CB 0.979 33.076 31.823 0.457 0.000 1.025 8 V HN 1.607 nan 8.190 nan 0.000 0.432 9 A N 1.942 124.956 122.820 0.324 0.000 2.556 9 A HA 0.888 4.936 4.320 -0.453 0.000 0.294 9 A C -0.824 176.948 177.584 0.314 0.000 1.091 9 A CA -0.458 51.710 52.037 0.218 0.000 0.704 9 A CB 1.811 20.873 19.000 0.104 0.000 1.300 9 A HN 1.357 nan 8.150 nan 0.000 0.406 10 C N 0.921 120.350 119.300 0.215 0.000 2.441 10 C HA 0.635 4.824 4.460 -0.453 0.000 0.318 10 C C -0.033 175.055 174.990 0.163 0.000 1.222 10 C CA -0.724 58.436 59.018 0.238 0.000 1.474 10 C CB 0.812 28.667 27.740 0.192 0.000 2.125 10 C HN 0.611 nan 8.230 nan 0.000 0.479 11 V N 4.050 124.093 119.914 0.215 0.000 2.368 11 V HA 0.322 4.170 4.120 -0.453 0.000 0.266 11 V C 0.041 176.294 176.094 0.264 0.000 1.045 11 V CA -0.037 62.391 62.300 0.214 0.000 0.899 11 V CB 0.889 32.871 31.823 0.265 0.000 1.006 11 V HN 0.717 nan 8.190 nan 0.000 0.470 12 V N 5.278 125.311 119.914 0.199 0.000 2.398 12 V HA 0.457 4.305 4.120 -0.453 0.000 0.286 12 V C -0.158 176.099 176.094 0.272 0.000 1.026 12 V CA -0.570 61.856 62.300 0.210 0.000 0.868 12 V CB 1.441 33.318 31.823 0.090 0.000 0.982 12 V HN 0.889 nan 8.190 nan 0.000 0.443 13 H N 3.721 122.874 119.070 0.138 0.000 2.689 13 H HA 0.817 5.101 4.556 -0.452 0.000 0.346 13 H C -0.977 174.335 175.328 -0.028 0.000 1.037 13 H CA -0.212 55.763 56.048 -0.122 0.000 1.234 13 H CB 2.093 31.635 29.762 -0.367 0.000 1.572 13 H HN 0.819 nan 8.280 nan 0.000 0.524 14 A N 3.832 126.324 122.820 -0.546 0.000 2.566 14 A HA 0.335 4.383 4.320 -0.453 0.000 0.297 14 A C -0.340 176.869 177.584 -0.626 0.000 1.059 14 A CA -0.540 51.198 52.037 -0.499 0.000 0.691 14 A CB 0.938 19.619 19.000 -0.533 0.000 1.282 14 A HN 0.906 nan 8.150 nan 0.000 0.401 15 E N 0.784 120.724 120.200 -0.433 0.000 2.199 15 E HA -0.245 3.833 4.350 -0.453 0.000 0.208 15 E C 1.028 177.429 176.600 -0.332 0.000 1.310 15 E CA 1.269 57.475 56.400 -0.323 0.000 0.709 15 E CB -1.571 27.945 29.700 -0.307 0.000 1.127 15 E HN 2.399 nan 8.360 nan 0.000 0.354 16 G N 0.025 108.588 108.800 -0.395 0.000 2.153 16 G HA2 -0.363 3.325 3.960 -0.453 0.000 0.252 16 G HA3 -0.363 3.325 3.960 -0.453 0.000 0.252 16 G C 0.119 174.821 174.900 -0.330 0.000 0.994 16 G CA 1.112 46.066 45.100 -0.243 0.000 0.698 16 G HN 0.315 nan 8.290 nan 0.000 0.521 17 K N -1.378 118.656 120.400 -0.611 0.000 2.443 17 K HA 0.779 4.827 4.320 -0.453 0.000 0.251 17 K C -0.968 175.415 176.600 -0.362 0.000 0.972 17 K CA -0.809 55.300 56.287 -0.296 0.000 0.833 17 K CB 1.384 33.856 32.500 -0.047 0.000 1.317 17 K HN 0.016 nan 8.250 nan 0.000 0.441 18 F N 1.878 121.897 119.950 0.114 0.000 2.467 18 F HA 0.379 4.618 4.527 -0.479 0.000 0.336 18 F C -0.431 175.250 175.800 -0.198 0.000 1.123 18 F CA -1.033 56.979 58.000 0.020 0.000 0.964 18 F CB 1.219 40.172 39.000 -0.079 0.000 1.136 18 F HN 0.169 nan 8.300 nan 0.000 0.447 19 L N 4.320 125.304 121.223 -0.397 0.000 2.410 19 L HA 0.510 4.579 4.340 -0.453 0.000 0.273 19 L C -0.676 175.911 176.870 -0.472 0.000 1.152 19 L CA 0.125 54.385 54.840 -0.967 0.000 0.855 19 L CB 0.658 41.953 42.059 -1.273 0.000 1.129 19 L HN 0.480 nan 8.230 nan 0.000 0.463 20 V N 5.956 125.571 119.914 -0.500 0.000 2.841 20 V HA 0.639 4.487 4.120 -0.453 0.000 0.310 20 V C -0.930 174.949 176.094 -0.358 0.000 1.090 20 V CA -0.484 61.606 62.300 -0.348 0.000 0.930 20 V CB 2.646 34.265 31.823 -0.340 0.000 1.014 20 V HN 0.678 nan 8.190 nan 0.000 0.425 21 V N 2.691 122.470 119.914 -0.226 0.000 2.581 21 V HA 0.693 4.542 4.120 -0.453 0.000 0.303 21 V C -0.278 175.765 176.094 -0.084 0.000 1.041 21 V CA -0.653 61.541 62.300 -0.176 0.000 0.907 21 V CB 1.722 33.470 31.823 -0.124 0.000 0.994 21 V HN 0.870 nan 8.190 nan 0.000 0.442 22 E N 2.930 123.094 120.200 -0.060 0.000 2.200 22 E HA 0.456 4.534 4.350 -0.453 0.000 0.283 22 E C -0.699 175.944 176.600 0.071 0.000 1.015 22 E CA -0.227 56.224 56.400 0.086 0.000 0.819 22 E CB 2.215 31.980 29.700 0.108 0.000 1.081 22 E HN 0.867 nan 8.360 nan 0.000 0.397 23 E N 1.968 122.227 120.200 0.098 0.000 2.312 23 E HA 0.335 4.413 4.350 -0.453 0.000 0.267 23 E C -1.229 175.412 176.600 0.069 0.000 0.894 23 E CA -0.617 55.823 56.400 0.067 0.000 0.773 23 E CB 1.956 31.690 29.700 0.056 0.000 1.241 23 E HN 0.221 nan 8.360 nan 0.000 0.432 24 T N 4.045 118.631 114.554 0.054 0.000 2.771 24 T HA 0.359 4.438 4.350 -0.453 0.000 0.281 24 T C 0.344 175.069 174.700 0.042 0.000 0.982 24 T CA -0.541 61.585 62.100 0.044 0.000 0.978 24 T CB 0.644 69.535 68.868 0.039 0.000 0.930 24 T HN 0.342 nan 8.240 nan 0.000 0.447 25 I N 2.252 122.845 120.570 0.037 0.000 5.420 25 I HA 0.252 4.150 4.170 -0.453 0.000 0.236 25 I C 1.100 177.237 176.117 0.034 0.000 0.905 25 I CA -0.115 61.209 61.300 0.041 0.000 2.003 25 I CB -0.640 37.388 38.000 0.047 0.000 1.473 25 I HN 0.443 nan 8.210 nan 0.000 0.475 26 N N 1.143 119.860 118.700 0.029 0.000 3.259 26 N HA 0.262 4.730 4.740 -0.453 0.000 0.308 26 N C 0.748 176.268 175.510 0.016 0.000 1.334 26 N CA 0.655 53.719 53.050 0.023 0.000 1.202 26 N CB -0.522 37.979 38.487 0.022 0.000 1.485 26 N HN 0.637 nan 8.380 nan 0.000 0.549 27 G N 0.379 109.190 108.800 0.018 0.000 2.180 27 G HA2 -0.320 3.369 3.960 -0.453 0.000 0.263 27 G HA3 -0.320 3.369 3.960 -0.453 0.000 0.263 27 G C 0.070 174.976 174.900 0.009 0.000 0.989 27 G CA 0.442 45.551 45.100 0.014 0.000 0.692 27 G HN 0.461 nan 8.290 nan 0.000 0.526 28 K N -0.241 120.163 120.400 0.007 0.000 2.281 28 K HA 0.723 4.771 4.320 -0.453 0.000 0.242 28 K C 0.029 176.630 176.600 0.002 0.000 0.971 28 K CA -0.266 56.019 56.287 -0.004 0.000 0.834 28 K CB 1.998 34.486 32.500 -0.020 0.000 1.181 28 K HN 0.402 nan 8.250 nan 0.000 0.435 29 A N 3.136 125.952 122.820 -0.006 0.000 2.279 29 A HA 0.395 4.444 4.320 -0.453 0.000 0.306 29 A C -0.795 176.780 177.584 -0.015 0.000 1.300 29 A CA -0.471 51.578 52.037 0.021 0.000 0.925 29 A CB -0.133 18.894 19.000 0.044 0.000 1.152 29 A HN 0.323 nan 8.150 nan 0.000 0.544 30 L N 2.751 123.998 121.223 0.039 0.000 2.329 30 L HA 0.489 4.557 4.340 -0.453 0.000 0.279 30 L C -0.719 176.276 176.870 0.209 0.000 1.014 30 L CA -0.773 54.086 54.840 0.031 0.000 0.814 30 L CB 1.047 43.119 42.059 0.022 0.000 1.257 30 L HN 0.697 nan 8.230 nan 0.000 0.424 31 W N 2.611 123.885 121.300 -0.044 0.000 2.365 31 W HA 0.496 5.028 4.660 -0.213 0.000 0.316 31 W C 0.485 176.961 176.519 -0.072 0.000 1.164 31 W CA -0.561 56.748 57.345 -0.059 0.000 1.204 31 W CB 0.659 30.082 29.460 -0.063 0.000 1.213 31 W HN 0.475 nan 8.180 nan 0.000 0.539 32 N N 0.635 119.412 118.700 0.128 0.000 2.610 32 N HA 0.221 4.689 4.740 -0.453 0.000 0.264 32 N C -1.069 174.423 175.510 -0.029 0.000 1.348 32 N CA -0.695 52.371 53.050 0.027 0.000 0.819 32 N CB 1.266 39.758 38.487 0.008 0.000 1.521 32 N HN 0.261 nan 8.380 nan 0.000 0.497 33 Q N 0.604 120.375 119.800 -0.049 0.000 2.474 33 Q HA 0.319 4.388 4.340 -0.453 0.000 0.256 33 Q C -2.127 173.842 176.000 -0.052 0.000 1.048 33 Q CA -0.747 55.020 55.803 -0.059 0.000 0.922 33 Q CB 0.067 28.787 28.738 -0.031 0.000 1.288 33 Q HN 0.394 nan 8.270 nan 0.000 0.484 34 P HA 0.062 nan 4.420 nan 0.000 0.258 34 P C -1.544 175.760 177.300 0.006 0.000 1.187 34 P CA 0.527 63.601 63.100 -0.043 0.000 0.767 34 P CB 0.428 32.095 31.700 -0.054 0.000 0.770 35 A N 3.271 126.094 122.820 0.005 0.000 2.539 35 A HA 0.913 4.961 4.320 -0.453 0.000 0.296 35 A C -0.312 177.273 177.584 0.000 0.000 1.073 35 A CA -0.218 51.823 52.037 0.006 0.000 0.700 35 A CB 2.032 21.013 19.000 -0.031 0.000 1.296 35 A HN 0.583 nan 8.150 nan 0.000 0.405 36 G N 0.063 108.847 108.800 -0.026 0.000 2.495 36 G HA2 0.565 4.254 3.960 -0.453 0.000 0.294 36 G HA3 0.565 4.254 3.960 -0.453 0.000 0.294 36 G C -1.786 173.048 174.900 -0.110 0.000 1.397 36 G CA -0.723 44.355 45.100 -0.037 0.000 0.790 36 G HN 0.782 nan 8.290 nan 0.000 0.486 37 H N -0.329 118.835 119.070 0.157 0.000 2.457 37 H HA 0.439 4.724 4.556 -0.451 0.000 0.335 37 H C -0.271 175.142 175.328 0.142 0.000 1.115 37 H CA -0.465 55.689 56.048 0.177 0.000 1.219 37 H CB 2.403 32.264 29.762 0.166 0.000 1.471 37 H HN 0.418 nan 8.280 nan 0.000 0.491 38 L N 2.684 124.056 121.223 0.249 0.000 2.453 38 L HA 0.097 4.165 4.340 -0.453 0.000 0.272 38 L C 0.177 177.135 176.870 0.148 0.000 1.182 38 L CA 0.380 55.320 54.840 0.167 0.000 0.858 38 L CB 0.297 42.443 42.059 0.145 0.000 1.120 38 L HN 0.637 nan 8.230 nan 0.000 0.474 39 E N 2.929 123.198 120.200 0.115 0.000 2.334 39 E HA 0.677 4.755 4.350 -0.453 0.000 0.256 39 E C -0.601 176.051 176.600 0.088 0.000 0.958 39 E CA -1.125 55.330 56.400 0.091 0.000 0.821 39 E CB 1.005 30.756 29.700 0.085 0.000 1.269 39 E HN 0.833 nan 8.360 nan 0.000 0.413 40 A N 1.402 124.261 122.820 0.066 0.000 2.561 40 A HA 0.004 4.052 4.320 -0.453 0.000 0.234 40 A C -0.285 177.356 177.584 0.094 0.000 1.055 40 A CA 0.519 52.593 52.037 0.062 0.000 0.756 40 A CB -0.740 18.276 19.000 0.028 0.000 0.986 40 A HN 0.825 nan 8.150 nan 0.000 0.505 41 D N -0.107 120.355 120.400 0.103 0.000 2.813 41 D HA -0.195 4.173 4.640 -0.453 0.000 0.218 41 D C 0.005 176.488 176.300 0.305 0.000 1.240 41 D CA 1.589 55.668 54.000 0.132 0.000 0.644 41 D CB -1.012 39.746 40.800 -0.069 0.000 0.966 41 D HN 0.794 nan 8.370 nan 0.000 0.398 42 E N -0.805 119.611 120.200 0.360 0.000 2.317 42 E HA 0.486 4.564 4.350 -0.453 0.000 0.270 42 E C -0.919 175.760 176.600 0.132 0.000 0.885 42 E CA -0.928 55.629 56.400 0.263 0.000 0.760 42 E CB 1.767 31.544 29.700 0.128 0.000 1.227 42 E HN 0.109 nan 8.360 nan 0.000 0.434 43 T N 2.934 117.434 114.554 -0.089 0.000 2.899 43 T HA 0.245 4.324 4.350 -0.453 0.000 0.284 43 T C 1.520 176.071 174.700 -0.248 0.000 1.004 43 T CA -0.355 61.510 62.100 -0.391 0.000 1.043 43 T CB 0.704 69.214 68.868 -0.597 0.000 1.013 43 T HN 0.521 nan 8.240 nan 0.000 0.518 44 L N 3.043 124.092 121.223 -0.290 0.000 1.990 44 L HA -0.136 3.932 4.340 -0.453 0.000 0.213 44 L C 2.789 179.518 176.870 -0.234 0.000 1.072 44 L CA 1.775 56.492 54.840 -0.206 0.000 0.755 44 L CB -0.727 41.167 42.059 -0.276 0.000 0.889 44 L HN 0.689 nan 8.230 nan 0.000 0.432 45 V N -2.906 116.813 119.914 -0.326 0.000 2.407 45 V HA -0.248 3.600 4.120 -0.453 0.000 0.248 45 V C 2.036 177.938 176.094 -0.319 0.000 1.055 45 V CA 1.791 63.806 62.300 -0.476 0.000 1.049 45 V CB -0.668 30.928 31.823 -0.378 0.000 0.662 45 V HN 0.455 nan 8.190 nan 0.000 0.455 46 E N 0.809 120.880 120.200 -0.214 0.000 2.153 46 E HA -0.066 4.012 4.350 -0.453 0.000 0.194 46 E C 2.351 178.905 176.600 -0.077 0.000 0.988 46 E CA 1.377 57.701 56.400 -0.126 0.000 0.811 46 E CB -0.355 29.293 29.700 -0.088 0.000 0.746 46 E HN 0.764 nan 8.360 nan 0.000 0.466 47 A N 1.012 123.791 122.820 -0.067 0.000 1.929 47 A HA -0.002 4.046 4.320 -0.453 0.000 0.216 47 A C 2.313 179.901 177.584 0.007 0.000 1.176 47 A CA 1.322 53.363 52.037 0.007 0.000 0.628 47 A CB -0.472 18.556 19.000 0.047 0.000 0.816 47 A HN 0.297 nan 8.150 nan 0.000 0.444 48 A N 0.202 122.977 122.820 -0.075 0.000 1.858 48 A HA 0.120 4.169 4.320 -0.453 0.000 0.216 48 A C 2.535 180.092 177.584 -0.045 0.000 1.190 48 A CA 2.265 54.256 52.037 -0.077 0.000 0.617 48 A CB -1.165 17.616 19.000 -0.364 0.000 0.827 48 A HN 1.063 nan 8.150 nan 0.000 0.443 49 A N -0.372 122.396 122.820 -0.087 0.000 1.908 49 A HA -0.197 3.851 4.320 -0.453 0.000 0.218 49 A C 2.271 179.896 177.584 0.069 0.000 1.181 49 A CA 1.935 53.963 52.037 -0.016 0.000 0.627 49 A CB -0.546 18.423 19.000 -0.051 0.000 0.818 49 A HN 0.596 nan 8.150 nan 0.000 0.445 50 R N -0.512 120.023 120.500 0.059 0.000 2.070 50 R HA -0.165 3.904 4.340 -0.453 0.000 0.232 50 R C 2.050 178.458 176.300 0.181 0.000 1.138 50 R CA 1.726 57.902 56.100 0.126 0.000 0.936 50 R CB -0.317 30.038 30.300 0.091 0.000 0.839 50 R HN 0.469 nan 8.270 nan 0.000 0.429 51 E N 0.927 121.201 120.200 0.123 0.000 2.049 51 E HA -0.243 3.835 4.350 -0.453 0.000 0.198 51 E C 2.043 178.694 176.600 0.085 0.000 1.007 51 E CA 1.312 57.777 56.400 0.108 0.000 0.809 51 E CB -0.566 29.186 29.700 0.086 0.000 0.749 51 E HN 0.294 nan 8.360 nan 0.000 0.450 52 L N 0.103 121.371 121.223 0.075 0.000 1.990 52 L HA -0.200 3.868 4.340 -0.453 0.000 0.213 52 L C 2.297 179.189 176.870 0.037 0.000 1.072 52 L CA 2.165 57.031 54.840 0.042 0.000 0.755 52 L CB -0.747 41.343 42.059 0.052 0.000 0.889 52 L HN 0.270 nan 8.230 nan 0.000 0.432 53 W N 0.840 122.119 121.300 -0.036 0.000 2.333 53 W HA -0.227 4.174 4.660 -0.430 0.000 0.316 53 W C 2.449 178.925 176.519 -0.071 0.000 1.215 53 W CA 2.154 59.464 57.345 -0.057 0.000 1.278 53 W CB -0.268 29.177 29.460 -0.026 0.000 1.154 53 W HN 0.228 nan 8.180 nan 0.000 0.486 54 E N -0.546 119.747 120.200 0.155 0.000 2.267 54 E HA -0.234 3.844 4.350 -0.453 0.000 0.197 54 E C 1.686 178.178 176.600 -0.180 0.000 0.998 54 E CA 1.547 57.949 56.400 0.003 0.000 0.830 54 E CB -0.094 29.746 29.700 0.233 0.000 0.751 54 E HN 0.499 nan 8.360 nan 0.000 0.491 55 E N -1.575 118.517 120.200 -0.180 0.000 2.485 55 E HA 0.005 4.083 4.350 -0.453 0.000 0.213 55 E C 1.410 177.877 176.600 -0.221 0.000 0.923 55 E CA 0.814 57.123 56.400 -0.152 0.000 1.054 55 E CB 0.891 30.546 29.700 -0.076 0.000 1.077 55 E HN 0.213 nan 8.360 nan 0.000 0.509 56 T N -4.441 109.933 114.554 -0.301 0.000 2.954 56 T HA 0.279 4.357 4.350 -0.453 0.000 0.252 56 T C 1.582 176.037 174.700 -0.408 0.000 0.983 56 T CA 0.605 62.529 62.100 -0.294 0.000 0.941 56 T CB 1.001 69.739 68.868 -0.216 0.000 1.141 56 T HN 0.155 nan 8.240 nan 0.000 0.500 57 G N 2.396 110.769 108.800 -0.712 0.000 2.205 57 G HA2 -0.238 3.451 3.960 -0.453 0.000 0.261 57 G HA3 -0.238 3.451 3.960 -0.453 0.000 0.261 57 G C 0.190 174.856 174.900 -0.389 0.000 0.980 57 G CA 0.218 44.741 45.100 -0.962 0.000 0.632 57 G HN 1.125 nan 8.290 nan 0.000 0.533 58 I N 0.850 121.310 120.570 -0.183 0.000 2.581 58 I HA 0.670 4.568 4.170 -0.453 0.000 0.288 58 I C 0.366 176.571 176.117 0.146 0.000 1.047 58 I CA 0.176 61.485 61.300 0.015 0.000 1.374 58 I CB 1.637 39.675 38.000 0.064 0.000 1.423 58 I HN 0.438 nan 8.210 nan 0.000 0.549 59 S N 6.340 122.165 115.700 0.209 0.000 2.520 59 S HA 0.842 5.040 4.470 -0.453 0.000 0.324 59 S C -0.539 174.131 174.600 0.117 0.000 1.069 59 S CA -0.357 57.976 58.200 0.222 0.000 1.121 59 S CB 0.988 64.323 63.200 0.226 0.000 0.971 59 S HN 1.137 nan 8.310 nan 0.000 0.463 60 A N 3.340 126.218 122.820 0.097 0.000 2.574 60 A HA 0.694 4.742 4.320 -0.453 0.000 0.297 60 A C -0.922 176.683 177.584 0.034 0.000 1.062 60 A CA -0.874 51.202 52.037 0.065 0.000 0.686 60 A CB 1.332 20.381 19.000 0.083 0.000 1.285 60 A HN 0.664 nan 8.150 nan 0.000 0.403 61 Q N 0.993 120.799 119.800 0.010 0.000 2.299 61 Q HA 0.392 4.460 4.340 -0.453 0.000 0.246 61 Q C -2.355 173.627 176.000 -0.029 0.000 0.935 61 Q CA -1.661 54.121 55.803 -0.034 0.000 0.887 61 Q CB 0.500 29.212 28.738 -0.043 0.000 1.223 61 Q HN 0.441 nan 8.270 nan 0.000 0.439 62 P HA -0.018 nan 4.420 nan 0.000 0.267 62 P C -0.015 177.293 177.300 0.013 0.000 1.200 62 P CA 0.390 63.458 63.100 -0.054 0.000 0.772 62 P CB 0.685 32.169 31.700 -0.359 0.000 0.855 63 Q N 0.378 120.245 119.800 0.111 0.000 2.499 63 Q HA 0.092 4.160 4.340 -0.453 0.000 0.213 63 Q C -0.012 175.865 176.000 -0.205 0.000 0.929 63 Q CA 0.686 56.491 55.803 0.002 0.000 0.904 63 Q CB 0.242 29.079 28.738 0.165 0.000 1.052 63 Q HN 0.600 nan 8.270 nan 0.000 0.589 64 H N -1.936 117.283 119.070 0.247 0.000 2.894 64 H HA 0.377 4.660 4.556 -0.455 0.000 0.368 64 H C -1.766 173.827 175.328 0.442 0.000 1.181 64 H CA -0.816 55.400 56.048 0.280 0.000 1.146 64 H CB 1.532 31.387 29.762 0.156 0.000 1.839 64 H HN -0.010 nan 8.280 nan 0.000 0.557 65 F N 1.805 121.970 119.950 0.359 0.000 2.415 65 F HA 0.356 4.610 4.527 -0.455 0.000 0.348 65 F C 0.120 176.052 175.800 0.220 0.000 1.119 65 F CA -0.726 57.407 58.000 0.222 0.000 1.069 65 F CB 0.373 39.473 39.000 0.167 0.000 1.124 65 F HN 0.539 nan 8.300 nan 0.000 0.472 66 I N 3.545 123.838 120.570 -0.462 0.000 2.494 66 I HA 0.128 4.026 4.170 -0.453 0.000 0.250 66 I C 0.720 176.465 176.117 -0.620 0.000 1.112 66 I CA 0.419 61.495 61.300 -0.372 0.000 1.438 66 I CB 0.009 37.900 38.000 -0.181 0.000 1.111 66 I HN 0.473 nan 8.210 nan 0.000 0.431 67 R N 0.708 120.404 120.500 -1.339 0.000 3.854 67 R HA 0.216 4.284 4.340 -0.453 0.000 0.268 67 R C -2.075 173.830 176.300 -0.657 0.000 0.968 67 R CA -0.455 55.102 56.100 -0.906 0.000 0.976 67 R CB 0.899 30.910 30.300 -0.482 0.000 1.286 67 R HN 0.002 nan 8.270 nan 0.000 0.567 68 M N 2.955 122.351 119.600 -0.341 0.000 2.364 68 M HA 0.405 4.613 4.480 -0.453 0.000 0.334 68 M C -1.380 174.660 176.300 -0.434 0.000 1.107 68 M CA -0.615 54.496 55.300 -0.315 0.000 0.988 68 M CB 1.363 33.679 32.600 -0.473 0.000 1.673 68 M HN 0.726 nan 8.290 nan 0.000 0.441 69 H N 2.358 121.340 119.070 -0.146 0.000 2.459 69 H HA 0.339 4.623 4.556 -0.453 0.000 0.332 69 H C -0.973 174.403 175.328 0.079 0.000 1.094 69 H CA -0.398 55.622 56.048 -0.047 0.000 1.224 69 H CB 1.597 31.301 29.762 -0.095 0.000 1.449 69 H HN 0.571 nan 8.280 nan 0.000 0.484 70 Q N 4.981 124.918 119.800 0.229 0.000 2.325 70 Q HA 0.304 4.372 4.340 -0.453 0.000 0.262 70 Q C -1.497 174.745 176.000 0.403 0.000 0.968 70 Q CA -0.870 55.097 55.803 0.274 0.000 0.877 70 Q CB 1.386 30.214 28.738 0.150 0.000 1.253 70 Q HN 0.768 nan 8.270 nan 0.000 0.448 71 W N 4.941 126.332 121.300 0.152 0.000 3.248 71 W HA 0.499 4.889 4.660 -0.451 0.000 0.311 71 W C -2.497 174.125 176.519 0.171 0.000 1.258 71 W CA -1.029 56.397 57.345 0.135 0.000 1.191 71 W CB 0.397 29.923 29.460 0.110 0.000 1.389 71 W HN 0.494 nan 8.180 nan 0.000 0.561 72 I N 3.485 123.962 120.570 -0.156 0.000 2.362 72 I HA 0.466 4.364 4.170 -0.453 0.000 0.289 72 I C 0.870 176.657 176.117 -0.550 0.000 0.994 72 I CA -0.801 60.272 61.300 -0.378 0.000 1.158 72 I CB 1.452 39.357 38.000 -0.159 0.000 1.315 72 I HN 0.567 nan 8.210 nan 0.000 0.451 73 A N 8.000 130.313 122.820 -0.845 0.000 2.425 73 A HA 0.324 4.372 4.320 -0.453 0.000 0.242 73 A C -1.650 175.821 177.584 -0.188 0.000 1.077 73 A CA -0.910 50.753 52.037 -0.624 0.000 0.781 73 A CB -0.195 18.588 19.000 -0.362 0.000 1.020 73 A HN 0.578 nan 8.150 nan 0.000 0.494 74 P HA -0.159 nan 4.420 nan 0.000 0.217 74 P C 0.520 177.811 177.300 -0.016 0.000 1.148 74 P CA 1.683 64.792 63.100 0.014 0.000 0.828 74 P CB 0.037 31.777 31.700 0.067 0.000 0.783 75 D N -1.066 119.318 120.400 -0.028 0.000 2.324 75 D HA -0.070 4.298 4.640 -0.453 0.000 0.235 75 D C 0.374 176.626 176.300 -0.080 0.000 1.095 75 D CA 0.152 54.130 54.000 -0.036 0.000 0.871 75 D CB -0.571 40.223 40.800 -0.011 0.000 0.906 75 D HN -0.075 nan 8.370 nan 0.000 0.522 76 K N -1.368 118.965 120.400 -0.111 0.000 3.407 76 K HA -0.141 3.907 4.320 -0.453 0.000 0.312 76 K C -0.239 176.225 176.600 -0.227 0.000 1.302 76 K CA 0.780 56.982 56.287 -0.141 0.000 0.931 76 K CB -3.296 29.151 32.500 -0.089 0.000 1.257 76 K HN 0.333 nan 8.250 nan 0.000 0.454 77 T N 3.754 118.109 114.554 -0.332 0.000 2.834 77 T HA 0.304 4.382 4.350 -0.453 0.000 0.298 77 T C -2.399 171.860 174.700 -0.735 0.000 0.966 77 T CA -0.898 60.835 62.100 -0.612 0.000 1.141 77 T CB 1.162 69.528 68.868 -0.836 0.000 0.905 77 T HN -0.040 nan 8.240 nan 0.000 0.535 78 P HA 0.471 nan 4.420 nan 0.000 0.287 78 P C -0.992 175.991 177.300 -0.529 0.000 1.281 78 P CA -0.439 62.435 63.100 -0.377 0.000 0.781 78 P CB 0.346 32.089 31.700 0.071 0.000 0.903 79 F N 2.651 122.514 119.950 -0.144 0.000 2.563 79 F HA 0.501 4.761 4.527 -0.445 0.000 0.316 79 F C -0.286 175.621 175.800 0.178 0.000 1.076 79 F CA -0.846 57.181 58.000 0.044 0.000 0.921 79 F CB 1.618 40.655 39.000 0.061 0.000 1.209 79 F HN 0.003 nan 8.300 nan 0.000 0.462 80 L N 3.049 124.537 121.223 0.443 0.000 2.401 80 L HA 0.416 4.484 4.340 -0.453 0.000 0.263 80 L C -0.351 176.650 176.870 0.217 0.000 1.004 80 L CA -0.463 54.518 54.840 0.234 0.000 0.881 80 L CB 1.263 43.450 42.059 0.214 0.000 1.219 80 L HN 0.516 nan 8.230 nan 0.000 0.441 81 R N 3.159 123.753 120.500 0.157 0.000 2.215 81 R HA 0.430 4.498 4.340 -0.453 0.000 0.336 81 R C -1.158 175.136 176.300 -0.009 0.000 0.996 81 R CA -0.454 55.737 56.100 0.151 0.000 0.847 81 R CB 0.425 30.819 30.300 0.156 0.000 1.127 81 R HN 0.251 nan 8.270 nan 0.000 0.465 82 F N 5.138 125.186 119.950 0.164 0.000 2.421 82 F HA 0.232 4.485 4.527 -0.456 0.000 0.358 82 F C 0.085 175.890 175.800 0.008 0.000 1.115 82 F CA -0.588 57.476 58.000 0.108 0.000 1.160 82 F CB 1.011 40.005 39.000 -0.009 0.000 1.123 82 F HN 0.341 nan 8.300 nan 0.000 0.508 83 L N 5.829 127.121 121.223 0.115 0.000 2.265 83 L HA 0.548 4.616 4.340 -0.453 0.000 0.289 83 L C -1.236 175.575 176.870 -0.097 0.000 1.033 83 L CA -0.161 54.692 54.840 0.022 0.000 0.814 83 L CB -0.020 42.043 42.059 0.006 0.000 1.203 83 L HN 0.308 nan 8.230 nan 0.000 0.423 84 F N 3.571 123.719 119.950 0.330 0.000 2.470 84 F HA 0.779 5.031 4.527 -0.459 0.000 0.329 84 F C 0.584 176.535 175.800 0.250 0.000 1.072 84 F CA -0.552 57.646 58.000 0.330 0.000 0.989 84 F CB 1.546 40.716 39.000 0.282 0.000 1.193 84 F HN 0.553 nan 8.300 nan 0.000 0.481 85 A N 2.833 125.928 122.820 0.458 0.000 2.324 85 A HA 0.842 4.890 4.320 -0.453 0.000 0.330 85 A C -0.860 176.942 177.584 0.364 0.000 1.165 85 A CA -0.566 51.708 52.037 0.394 0.000 0.813 85 A CB 0.537 19.741 19.000 0.339 0.000 1.197 85 A HN 0.727 nan 8.150 nan 0.000 0.484 86 I N 1.841 122.607 120.570 0.328 0.000 2.499 86 I HA 0.298 4.196 4.170 -0.453 0.000 0.288 86 I C -0.675 175.606 176.117 0.274 0.000 1.048 86 I CA -0.540 60.919 61.300 0.265 0.000 1.062 86 I CB 2.038 40.163 38.000 0.209 0.000 1.238 86 I HN 0.577 nan 8.210 nan 0.000 0.426 87 E N 6.843 127.186 120.200 0.238 0.000 2.191 87 E HA 0.602 4.680 4.350 -0.453 0.000 0.278 87 E C -0.898 175.795 176.600 0.154 0.000 0.972 87 E CA -0.569 55.963 56.400 0.220 0.000 0.804 87 E CB 2.565 32.381 29.700 0.195 0.000 1.110 87 E HN 0.436 nan 8.360 nan 0.000 0.394 88 L N 1.750 123.044 121.223 0.118 0.000 2.333 88 L HA 0.269 4.337 4.340 -0.453 0.000 0.269 88 L C 1.389 178.256 176.870 -0.006 0.000 1.010 88 L CA -0.730 54.140 54.840 0.050 0.000 0.818 88 L CB 1.358 43.441 42.059 0.040 0.000 1.306 88 L HN 0.371 nan 8.230 nan 0.000 0.430 89 E N 0.713 120.902 120.200 -0.019 0.000 2.110 89 E HA -0.136 3.942 4.350 -0.453 0.000 0.193 89 E C -0.183 176.360 176.600 -0.096 0.000 0.988 89 E CA 1.169 57.545 56.400 -0.040 0.000 0.804 89 E CB 0.270 29.951 29.700 -0.031 0.000 0.745 89 E HN 0.563 nan 8.360 nan 0.000 0.458 90 Q N -0.873 118.841 119.800 -0.143 0.000 2.578 90 Q HA 0.203 4.271 4.340 -0.453 0.000 0.284 90 Q C -0.647 175.145 176.000 -0.347 0.000 0.960 90 Q CA -0.704 54.960 55.803 -0.232 0.000 0.809 90 Q CB 0.527 29.158 28.738 -0.178 0.000 1.462 90 Q HN 0.166 nan 8.270 nan 0.000 0.392 91 I N 2.048 122.281 120.570 -0.563 0.000 2.517 91 I HA 0.303 4.201 4.170 -0.453 0.000 0.285 91 I C -0.071 175.746 176.117 -0.500 0.000 1.106 91 I CA -0.408 60.337 61.300 -0.925 0.000 1.402 91 I CB 0.110 37.176 38.000 -1.557 0.000 1.399 91 I HN 0.848 nan 8.210 nan 0.000 0.535 92 C N 5.979 125.113 119.300 -0.276 0.000 2.354 92 C HA 0.785 4.973 4.460 -0.453 0.000 0.381 92 C C -2.260 172.750 174.990 0.033 0.000 1.240 92 C CA -1.713 57.258 59.018 -0.079 0.000 2.089 92 C CB 0.365 28.104 27.740 -0.002 0.000 2.234 92 C HN 0.638 nan 8.230 nan 0.000 0.544 93 P HA 0.446 nan 4.420 nan 0.000 0.275 93 P C -0.216 177.126 177.300 0.071 0.000 1.228 93 P CA 0.445 63.578 63.100 0.054 0.000 0.786 93 P CB 0.678 32.392 31.700 0.024 0.000 0.927 94 T N -1.058 113.529 114.554 0.056 0.000 2.906 94 T HA 0.665 4.743 4.350 -0.453 0.000 0.295 94 T C -1.219 173.448 174.700 -0.055 0.000 1.075 94 T CA -0.821 61.275 62.100 -0.007 0.000 1.005 94 T CB 1.875 70.749 68.868 0.010 0.000 1.136 94 T HN 0.485 nan 8.240 nan 0.000 0.498 95 Q N 0.981 120.698 119.800 -0.139 0.000 2.378 95 Q HA 0.302 4.371 4.340 -0.453 0.000 0.262 95 Q C -2.618 173.269 176.000 -0.188 0.000 0.978 95 Q CA -1.882 53.858 55.803 -0.104 0.000 0.918 95 Q CB 2.558 31.284 28.738 -0.019 0.000 1.415 95 Q HN 0.398 nan 8.270 nan 0.000 0.409 96 P HA -0.149 nan 4.420 nan 0.000 0.214 96 P C -0.398 176.845 177.300 -0.096 0.000 1.163 96 P CA 1.578 64.609 63.100 -0.115 0.000 0.883 96 P CB 0.099 31.768 31.700 -0.052 0.000 0.788 97 H N -3.173 115.764 119.070 -0.220 0.000 3.904 97 H HA -0.199 4.088 4.556 -0.448 0.000 0.189 97 H C 0.019 175.273 175.328 -0.123 0.000 0.960 97 H CA 0.773 56.679 56.048 -0.236 0.000 1.226 97 H CB -1.508 27.913 29.762 -0.567 0.000 1.078 97 H HN 0.329 nan 8.280 nan 0.000 0.347 98 D N 0.030 120.442 120.400 0.021 0.000 2.593 98 D HA 0.307 4.675 4.640 -0.453 0.000 0.251 98 D C 0.696 177.009 176.300 0.021 0.000 1.140 98 D CA -0.077 53.942 54.000 0.031 0.000 0.855 98 D CB 1.817 42.640 40.800 0.039 0.000 1.267 98 D HN -0.050 nan 8.370 nan 0.000 0.532 99 S N 2.371 118.087 115.700 0.027 0.000 2.407 99 S HA -0.183 4.015 4.470 -0.453 0.000 0.235 99 S C 1.016 175.630 174.600 0.024 0.000 1.036 99 S CA 1.403 59.617 58.200 0.022 0.000 1.013 99 S CB -0.138 63.077 63.200 0.025 0.000 0.820 99 S HN 0.614 nan 8.310 nan 0.000 0.476 100 D N 0.893 121.312 120.400 0.032 0.000 2.182 100 D HA -0.078 4.290 4.640 -0.453 0.000 0.201 100 D C 0.470 176.785 176.300 0.026 0.000 0.986 100 D CA 0.678 54.699 54.000 0.035 0.000 0.847 100 D CB -0.240 40.589 40.800 0.048 0.000 0.942 100 D HN 0.319 nan 8.370 nan 0.000 0.467 101 I N 2.433 123.010 120.570 0.013 0.000 2.363 101 I HA -0.001 3.897 4.170 -0.453 0.000 0.292 101 I C 1.129 177.244 176.117 -0.003 0.000 1.075 101 I CA -0.170 61.128 61.300 -0.004 0.000 1.333 101 I CB 0.788 38.768 38.000 -0.032 0.000 1.415 101 I HN -0.230 nan 8.210 nan 0.000 0.502 102 D N 5.000 125.403 120.400 0.006 0.000 2.149 102 D HA -0.013 4.355 4.640 -0.453 0.000 0.201 102 D C 0.726 177.021 176.300 -0.008 0.000 0.972 102 D CA 1.074 55.080 54.000 0.010 0.000 0.835 102 D CB 0.587 41.405 40.800 0.030 0.000 0.966 102 D HN 0.770 nan 8.370 nan 0.000 0.476 103 C N -1.949 117.332 119.300 -0.030 0.000 3.167 103 C HA 0.597 4.785 4.460 -0.453 0.000 0.348 103 C C -1.430 173.492 174.990 -0.113 0.000 1.394 103 C CA -1.471 57.512 59.018 -0.058 0.000 1.204 103 C CB 0.855 28.569 27.740 -0.042 0.000 1.467 103 C HN 0.231 nan 8.230 nan 0.000 0.446 104 C N 1.395 120.609 119.300 -0.143 0.000 2.563 104 C HA 0.939 5.127 4.460 -0.453 0.000 0.314 104 C C -0.180 174.660 174.990 -0.249 0.000 1.199 104 C CA -0.420 58.458 59.018 -0.234 0.000 1.564 104 C CB 1.250 28.841 27.740 -0.248 0.000 2.173 104 C HN 0.980 nan 8.230 nan 0.000 0.485 105 R N 0.604 120.878 120.500 -0.376 0.000 2.744 105 R HA 0.410 4.478 4.340 -0.453 0.000 0.279 105 R C -1.965 174.106 176.300 -0.381 0.000 0.977 105 R CA -0.416 55.496 56.100 -0.314 0.000 0.906 105 R CB 1.807 31.847 30.300 -0.433 0.000 1.197 105 R HN 0.708 nan 8.270 nan 0.000 0.463 106 W N 1.915 123.105 121.300 -0.184 0.000 2.278 106 W HA 0.505 5.012 4.660 -0.255 0.000 0.317 106 W C -0.309 176.126 176.519 -0.140 0.000 1.030 106 W CA -0.424 56.831 57.345 -0.151 0.000 1.334 106 W CB 1.590 30.966 29.460 -0.139 0.000 1.215 106 W HN 0.110 nan 8.180 nan 0.000 0.405 107 V N 3.167 123.124 119.914 0.071 0.000 3.126 107 V HA 0.638 4.486 4.120 -0.453 0.000 0.314 107 V C -0.201 175.978 176.094 0.141 0.000 1.138 107 V CA -0.876 61.437 62.300 0.022 0.000 1.034 107 V CB 2.431 34.164 31.823 -0.151 0.000 1.075 107 V HN 0.392 nan 8.190 nan 0.000 0.442 108 S N 2.711 118.495 115.700 0.140 0.000 2.578 108 S HA 0.610 4.808 4.470 -0.453 0.000 0.283 108 S C 1.206 175.940 174.600 0.223 0.000 1.195 108 S CA 0.177 58.504 58.200 0.211 0.000 1.050 108 S CB 1.543 64.826 63.200 0.137 0.000 1.012 108 S HN 1.607 nan 8.310 nan 0.000 0.511 109 A N 2.153 125.159 122.820 0.310 0.000 1.909 109 A HA -0.229 3.819 4.320 -0.453 0.000 0.221 109 A C 2.089 179.695 177.584 0.036 0.000 1.223 109 A CA 2.493 54.572 52.037 0.071 0.000 0.658 109 A CB -1.574 17.501 19.000 0.126 0.000 0.831 109 A HN 0.963 nan 8.150 nan 0.000 0.462 110 E N 0.121 120.368 120.200 0.079 0.000 2.049 110 E HA -0.204 3.874 4.350 -0.453 0.000 0.198 110 E C 1.968 178.609 176.600 0.068 0.000 1.007 110 E CA 1.829 58.264 56.400 0.059 0.000 0.809 110 E CB -0.431 29.307 29.700 0.063 0.000 0.749 110 E HN 0.747 nan 8.360 nan 0.000 0.450 111 E N -0.153 120.108 120.200 0.103 0.000 2.114 111 E HA -0.241 3.837 4.350 -0.453 0.000 0.199 111 E C 2.354 179.064 176.600 0.185 0.000 1.008 111 E CA 1.533 58.025 56.400 0.154 0.000 0.810 111 E CB -0.410 29.404 29.700 0.189 0.000 0.739 111 E HN 0.372 nan 8.360 nan 0.000 0.456 112 I N 1.031 121.688 120.570 0.147 0.000 2.202 112 I HA -0.247 3.651 4.170 -0.453 0.000 0.242 112 I C 2.448 178.582 176.117 0.027 0.000 1.091 112 I CA 0.920 62.291 61.300 0.119 0.000 1.368 112 I CB -0.199 37.816 38.000 0.025 0.000 1.058 112 I HN 0.046 nan 8.210 nan 0.000 0.410 113 L N 0.429 121.650 121.223 -0.003 0.000 2.265 113 L HA -0.208 3.860 4.340 -0.453 0.000 0.215 113 L C 1.907 178.763 176.870 -0.023 0.000 1.117 113 L CA 1.063 55.886 54.840 -0.028 0.000 0.782 113 L CB -0.478 41.563 42.059 -0.030 0.000 0.914 113 L HN 0.458 nan 8.230 nan 0.000 0.441 114 Q N -0.820 118.976 119.800 -0.007 0.000 2.217 114 Q HA 0.347 4.415 4.340 -0.453 0.000 0.217 114 Q C 0.466 176.438 176.000 -0.047 0.000 0.844 114 Q CA 0.085 55.874 55.803 -0.023 0.000 0.957 114 Q CB 0.016 28.747 28.738 -0.013 0.000 1.127 114 Q HN 0.172 nan 8.270 nan 0.000 0.503 115 A N 0.521 123.311 122.820 -0.050 0.000 2.488 115 A HA 0.298 4.346 4.320 -0.453 0.000 0.249 115 A C 0.802 178.282 177.584 -0.174 0.000 1.083 115 A CA 0.035 51.980 52.037 -0.153 0.000 0.768 115 A CB 0.521 19.397 19.000 -0.207 0.000 1.017 115 A HN 0.235 nan 8.150 nan 0.000 0.496 116 S N 0.632 116.209 115.700 -0.205 0.000 2.575 116 S HA -0.016 4.182 4.470 -0.453 0.000 0.215 116 S C 1.067 175.535 174.600 -0.221 0.000 0.966 116 S CA 0.484 58.579 58.200 -0.175 0.000 0.911 116 S CB -0.520 62.602 63.200 -0.129 0.000 0.780 116 S HN 0.938 nan 8.310 nan 0.000 0.514 117 N N 1.374 119.858 118.700 -0.360 0.000 2.758 117 N HA 0.233 4.702 4.740 -0.453 0.000 0.293 117 N C -0.416 174.894 175.510 -0.333 0.000 1.273 117 N CA -0.272 52.552 53.050 -0.376 0.000 1.022 117 N CB 0.068 38.256 38.487 -0.497 0.000 1.334 117 N HN 0.211 nan 8.380 nan 0.000 0.519 118 L N 0.156 121.267 121.223 -0.187 0.000 2.334 118 L HA 0.348 4.416 4.340 -0.453 0.000 0.277 118 L C 1.745 178.585 176.870 -0.049 0.000 1.075 118 L CA -1.100 53.696 54.840 -0.074 0.000 0.804 118 L CB 1.302 43.322 42.059 -0.064 0.000 1.174 118 L HN 0.268 nan 8.230 nan 0.000 0.438 119 R N 0.920 121.413 120.500 -0.011 0.000 2.140 119 R HA -0.154 3.914 4.340 -0.453 0.000 0.250 119 R C 0.516 176.809 176.300 -0.011 0.000 1.150 119 R CA 1.711 57.809 56.100 -0.003 0.000 0.966 119 R CB -0.019 30.284 30.300 0.004 0.000 0.869 119 R HN 0.878 nan 8.270 nan 0.000 0.445 120 S N -2.950 112.709 115.700 -0.068 0.000 2.611 120 S HA 0.232 4.430 4.470 -0.453 0.000 0.268 120 S C -2.487 171.997 174.600 -0.194 0.000 1.156 120 S CA -1.193 56.948 58.200 -0.097 0.000 0.817 120 S CB 2.031 65.154 63.200 -0.128 0.000 1.122 120 S HN -0.156 nan 8.310 nan 0.000 0.466 121 P HA 0.000 nan 4.420 nan 0.000 0.226 121 P C 1.039 178.121 177.300 -0.363 0.000 1.146 121 P CA 0.714 63.668 63.100 -0.244 0.000 0.773 121 P CB -0.173 31.410 31.700 -0.195 0.000 0.772 122 L N -1.455 119.454 121.223 -0.523 0.000 2.509 122 L HA -0.021 4.048 4.340 -0.453 0.000 0.222 122 L C 2.579 179.220 176.870 -0.382 0.000 1.123 122 L CA 0.594 55.082 54.840 -0.587 0.000 0.856 122 L CB -0.692 40.866 42.059 -0.835 0.000 0.985 122 L HN -0.213 nan 8.230 nan 0.000 0.456 123 V N -0.168 119.584 119.914 -0.269 0.000 2.229 123 V HA -0.286 3.563 4.120 -0.453 0.000 0.243 123 V C 2.702 178.693 176.094 -0.172 0.000 1.042 123 V CA 1.811 64.005 62.300 -0.177 0.000 1.000 123 V CB -1.128 30.634 31.823 -0.101 0.000 0.637 123 V HN 0.463 nan 8.190 nan 0.000 0.446 124 A N 0.060 122.787 122.820 -0.155 0.000 1.948 124 A HA -0.312 3.736 4.320 -0.453 0.000 0.220 124 A C 2.170 179.655 177.584 -0.165 0.000 1.177 124 A CA 2.364 54.314 52.037 -0.145 0.000 0.636 124 A CB -0.586 18.344 19.000 -0.117 0.000 0.815 124 A HN 0.627 nan 8.150 nan 0.000 0.449 125 E N 0.412 120.484 120.200 -0.214 0.000 2.106 125 E HA -0.099 3.979 4.350 -0.453 0.000 0.192 125 E C 2.095 178.594 176.600 -0.169 0.000 0.984 125 E CA 1.656 57.922 56.400 -0.224 0.000 0.806 125 E CB -0.426 29.043 29.700 -0.385 0.000 0.750 125 E HN 0.490 nan 8.360 nan 0.000 0.458 126 S N 0.462 116.050 115.700 -0.186 0.000 2.359 126 S HA -0.141 4.057 4.470 -0.453 0.000 0.224 126 S C 1.840 176.395 174.600 -0.076 0.000 1.035 126 S CA 1.275 59.418 58.200 -0.096 0.000 1.018 126 S CB -0.286 62.852 63.200 -0.103 0.000 0.876 126 S HN 0.292 nan 8.310 nan 0.000 0.448 127 I N 1.902 122.370 120.570 -0.171 0.000 2.179 127 I HA -0.144 3.754 4.170 -0.453 0.000 0.242 127 I C 2.469 178.538 176.117 -0.081 0.000 1.088 127 I CA 1.334 62.484 61.300 -0.248 0.000 1.357 127 I CB -1.276 36.493 38.000 -0.385 0.000 1.051 127 I HN 0.300 nan 8.210 nan 0.000 0.409 128 R N 0.336 120.793 120.500 -0.071 0.000 2.112 128 R HA -0.228 3.840 4.340 -0.453 0.000 0.242 128 R C 2.474 178.777 176.300 0.004 0.000 1.137 128 R CA 2.120 58.203 56.100 -0.028 0.000 0.944 128 R CB -0.990 29.286 30.300 -0.041 0.000 0.857 128 R HN 0.369 nan 8.270 nan 0.000 0.435 129 C N -0.317 118.989 119.300 0.010 0.000 2.413 129 C HA -0.171 4.018 4.460 -0.453 0.000 0.277 129 C C 2.501 177.496 174.990 0.008 0.000 1.265 129 C CA 0.510 59.535 59.018 0.011 0.000 1.752 129 C CB -1.090 26.672 27.740 0.036 0.000 1.998 129 C HN 0.501 nan 8.230 nan 0.000 0.489 130 Y N 1.568 121.830 120.300 -0.063 0.000 2.181 130 Y HA -0.238 4.050 4.550 -0.437 0.000 0.288 130 Y C 2.546 178.429 175.900 -0.028 0.000 1.146 130 Y CA 1.838 59.919 58.100 -0.033 0.000 1.164 130 Y CB -0.371 38.084 38.460 -0.007 0.000 0.982 130 Y HN 0.417 nan 8.280 nan 0.000 0.515 131 Q N -0.623 119.265 119.800 0.147 0.000 2.432 131 Q HA -0.076 3.992 4.340 -0.453 0.000 0.205 131 Q C 2.193 178.173 176.000 -0.034 0.000 0.945 131 Q CA 0.907 56.756 55.803 0.076 0.000 0.924 131 Q CB -0.063 28.746 28.738 0.118 0.000 1.016 131 Q HN 0.559 nan 8.270 nan 0.000 0.503 132 S N -0.514 115.152 115.700 -0.056 0.000 2.547 132 S HA -0.015 4.183 4.470 -0.453 0.000 0.235 132 S C 1.690 176.218 174.600 -0.120 0.000 0.980 132 S CA 0.770 58.927 58.200 -0.071 0.000 0.941 132 S CB -0.207 62.958 63.200 -0.058 0.000 0.763 132 S HN 0.557 nan 8.310 nan 0.000 0.532 133 G N 0.472 109.160 108.800 -0.186 0.000 2.328 133 G HA2 -0.337 3.351 3.960 -0.453 0.000 0.256 133 G HA3 -0.337 3.351 3.960 -0.453 0.000 0.256 133 G C 0.026 174.765 174.900 -0.269 0.000 1.014 133 G CA 0.372 45.334 45.100 -0.229 0.000 0.620 133 G HN 0.640 nan 8.290 nan 0.000 0.530 134 Q N 0.828 120.482 119.800 -0.242 0.000 2.269 134 Q HA 0.365 4.433 4.340 -0.453 0.000 0.300 134 Q C 0.323 176.051 176.000 -0.452 0.000 1.070 134 Q CA 0.632 56.237 55.803 -0.329 0.000 0.957 134 Q CB 0.282 28.920 28.738 -0.167 0.000 1.131 134 Q HN 0.350 nan 8.270 nan 0.000 0.377 135 R N 2.693 122.757 120.500 -0.727 0.000 2.566 135 R HA 0.422 4.490 4.340 -0.453 0.000 0.271 135 R C -1.659 174.220 176.300 -0.701 0.000 1.071 135 R CA -0.693 55.076 56.100 -0.552 0.000 0.915 135 R CB 1.336 31.389 30.300 -0.412 0.000 1.228 135 R HN 0.530 nan 8.270 nan 0.000 0.449 136 Y N 1.263 121.621 120.300 0.096 0.000 2.524 136 Y HA 0.434 4.711 4.550 -0.454 0.000 0.347 136 Y C -1.981 174.104 175.900 0.308 0.000 1.005 136 Y CA -2.376 55.834 58.100 0.184 0.000 1.025 136 Y CB 1.874 40.447 38.460 0.190 0.000 1.275 136 Y HN 0.367 nan 8.280 nan 0.000 0.460 137 P HA 0.101 nan 4.420 nan 0.000 0.269 137 P C 0.532 177.985 177.300 0.255 0.000 1.215 137 P CA 0.078 63.344 63.100 0.277 0.000 0.780 137 P CB 1.202 33.019 31.700 0.195 0.000 0.898 138 L N 1.380 122.695 121.223 0.154 0.000 2.141 138 L HA -0.163 3.905 4.340 -0.453 0.000 0.209 138 L C 2.433 179.335 176.870 0.054 0.000 1.094 138 L CA 1.355 56.274 54.840 0.131 0.000 0.763 138 L CB -0.873 41.220 42.059 0.057 0.000 0.908 138 L HN 0.444 nan 8.230 nan 0.000 0.437 139 E N 1.063 121.292 120.200 0.047 0.000 2.267 139 E HA -0.301 3.778 4.350 -0.453 0.000 0.197 139 E C 2.012 178.623 176.600 0.019 0.000 0.998 139 E CA 1.585 57.999 56.400 0.023 0.000 0.830 139 E CB -0.654 29.067 29.700 0.035 0.000 0.751 139 E HN 0.690 nan 8.360 nan 0.000 0.491 140 M N 0.880 120.509 119.600 0.047 0.000 2.549 140 M HA 0.036 4.244 4.480 -0.453 0.000 0.260 140 M C 1.650 177.929 176.300 -0.035 0.000 1.076 140 M CA 1.383 56.702 55.300 0.032 0.000 1.090 140 M CB -0.315 32.337 32.600 0.087 0.000 1.418 140 M HN 0.165 nan 8.290 nan 0.000 0.486 141 I N -2.080 118.427 120.570 -0.104 0.000 3.658 141 I HA 0.577 4.475 4.170 -0.453 0.000 0.328 141 I C 0.509 176.517 176.117 -0.182 0.000 1.567 141 I CA -0.946 60.243 61.300 -0.186 0.000 1.078 141 I CB -0.413 37.352 38.000 -0.392 0.000 1.267 141 I HN 0.074 nan 8.210 nan 0.000 0.495 142 G N 1.882 110.616 108.800 -0.110 0.000 2.651 142 G HA2 0.220 3.908 3.960 -0.453 0.000 0.260 142 G HA3 0.220 3.908 3.960 -0.453 0.000 0.260 142 G C -0.386 174.448 174.900 -0.111 0.000 1.216 142 G CA -0.230 44.799 45.100 -0.119 0.000 0.913 142 G HN 0.559 nan 8.290 nan 0.000 0.535 143 D N -1.655 118.646 120.400 -0.164 0.000 2.348 143 D HA 0.436 4.804 4.640 -0.453 0.000 0.249 143 D C -1.246 175.137 176.300 0.139 0.000 1.110 143 D CA -0.363 53.556 54.000 -0.135 0.000 0.967 143 D CB 2.063 42.554 40.800 -0.515 0.000 1.139 143 D HN 0.118 nan 8.370 nan 0.000 0.466 144 F N 0.346 120.351 119.950 0.091 0.000 2.561 144 F HA 0.214 4.469 4.527 -0.454 0.000 0.313 144 F C -0.246 175.654 175.800 0.168 0.000 1.126 144 F CA -0.885 57.178 58.000 0.105 0.000 0.918 144 F CB 1.047 40.086 39.000 0.065 0.000 1.199 144 F HN 0.285 nan 8.300 nan 0.000 0.444 145 N N 4.114 122.416 118.700 -0.662 0.000 2.689 145 N HA -0.305 4.163 4.740 -0.453 0.000 0.263 145 N C -0.682 174.818 175.510 -0.017 0.000 0.987 145 N CA 0.841 53.683 53.050 -0.346 0.000 0.782 145 N CB -0.569 37.698 38.487 -0.368 0.000 0.903 145 N HN 0.663 nan 8.380 nan 0.000 0.547 146 W N 1.384 122.597 121.300 -0.144 0.000 2.237 146 W HA 0.281 4.669 4.660 -0.452 0.000 0.335 146 W C -1.433 175.038 176.519 -0.081 0.000 1.230 146 W CA -0.691 56.607 57.345 -0.079 0.000 1.253 146 W CB 0.606 30.032 29.460 -0.056 0.000 1.129 146 W HN 0.163 nan 8.180 nan 0.000 0.590 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 62.522 63.100 -0.964 0.000 0.800 147 P CB 0.000 31.318 31.700 -0.637 0.000 0.726