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 1aiz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 19.024 19.000 0.039 0.000 0.831 2 Q N -1.484 118.336 119.800 0.033 0.000 2.575 2 Q HA 0.561 4.899 4.340 -0.004 0.000 0.290 2 Q C -1.131 174.899 176.000 0.051 0.000 0.963 2 Q CA -0.809 55.002 55.803 0.014 0.000 0.783 2 Q CB 1.368 30.090 28.738 -0.027 0.000 1.467 2 Q HN 0.886 nan 8.270 nan 0.000 0.402 3 c N 1.379 119.970 118.600 -0.016 0.000 2.687 3 c HA 0.395 4.962 4.570 -0.004 0.000 0.465 3 c C -0.443 173.251 174.090 -0.660 0.000 1.304 3 c CA 0.062 56.360 56.329 -0.051 0.000 1.620 3 c CB -2.281 40.210 42.510 -0.033 0.000 2.212 3 c HN 0.789 nan 8.230 nan 0.000 0.616 4 E N -0.238 119.498 120.200 -0.774 0.000 2.396 4 E HA 0.700 5.047 4.350 -0.004 0.000 0.280 4 E C -1.590 174.685 176.600 -0.542 0.000 1.065 4 E CA -0.685 55.084 56.400 -1.053 0.000 0.831 4 E CB 1.306 30.678 29.700 -0.546 0.000 1.272 4 E HN 0.193 nan 8.360 nan 0.000 0.443 5 A N 1.212 123.746 122.820 -0.476 0.000 2.572 5 A HA 0.740 5.057 4.320 -0.004 0.000 0.295 5 A C -1.087 176.432 177.584 -0.108 0.000 1.072 5 A CA -0.660 51.300 52.037 -0.128 0.000 0.691 5 A CB 2.317 21.359 19.000 0.071 0.000 1.291 5 A HN 0.457 nan 8.150 nan 0.000 0.404 6 T N 1.670 116.195 114.554 -0.049 0.000 2.792 6 T HA 0.611 4.958 4.350 -0.004 0.000 0.280 6 T C -0.612 174.040 174.700 -0.081 0.000 0.990 6 T CA -0.045 62.032 62.100 -0.039 0.000 0.960 6 T CB 0.808 69.658 68.868 -0.030 0.000 0.939 6 T HN 0.634 nan 8.240 nan 0.000 0.439 7 I N 2.320 122.819 120.570 -0.119 0.000 2.608 7 I HA 0.515 4.683 4.170 -0.004 0.000 0.295 7 I C -0.827 175.294 176.117 0.006 0.000 1.049 7 I CA -0.750 60.490 61.300 -0.100 0.000 1.063 7 I CB 1.828 39.656 38.000 -0.286 0.000 1.248 7 I HN 0.580 nan 8.210 nan 0.000 0.424 8 E N 4.839 125.082 120.200 0.071 0.000 2.207 8 E HA 0.485 4.832 4.350 -0.004 0.000 0.270 8 E C -1.173 175.521 176.600 0.157 0.000 0.927 8 E CA -0.796 55.667 56.400 0.104 0.000 0.799 8 E CB 1.965 31.710 29.700 0.075 0.000 1.172 8 E HN 0.614 nan 8.360 nan 0.000 0.404 9 S N 1.953 117.704 115.700 0.084 0.000 2.536 9 S HA 0.620 5.088 4.470 -0.004 0.000 0.298 9 S C -0.514 173.998 174.600 -0.147 0.000 1.083 9 S CA -1.014 57.107 58.200 -0.131 0.000 0.995 9 S CB 1.411 64.434 63.200 -0.295 0.000 1.058 9 S HN 0.632 nan 8.310 nan 0.000 0.488 10 N N -0.037 118.566 118.700 -0.161 0.000 3.167 10 N HA 0.417 5.155 4.740 -0.004 0.000 0.323 10 N C -0.712 174.868 175.510 0.118 0.000 1.478 10 N CA -0.853 52.207 53.050 0.016 0.000 0.753 10 N CB -0.213 38.288 38.487 0.025 0.000 1.721 10 N HN 0.380 nan 8.380 nan 0.000 0.618 11 D N -0.754 119.731 120.400 0.141 0.000 2.363 11 D HA 0.151 4.788 4.640 -0.004 0.000 0.220 11 D C 0.566 176.888 176.300 0.038 0.000 0.994 11 D CA 0.638 54.711 54.000 0.122 0.000 0.890 11 D CB -0.160 40.701 40.800 0.102 0.000 0.906 11 D HN 0.644 nan 8.370 nan 0.000 0.530 12 A N -0.151 122.670 122.820 0.002 0.000 2.460 12 A HA 0.266 4.583 4.320 -0.004 0.000 0.258 12 A C 0.976 178.497 177.584 -0.105 0.000 1.300 12 A CA -0.239 51.772 52.037 -0.043 0.000 0.913 12 A CB -0.439 18.543 19.000 -0.030 0.000 1.031 12 A HN 0.165 nan 8.150 nan 0.000 0.512 13 M N -0.429 119.088 119.600 -0.138 0.000 2.353 13 M HA -0.203 4.275 4.480 -0.004 0.000 0.202 13 M C -1.024 175.090 176.300 -0.310 0.000 0.434 13 M CA 0.869 55.999 55.300 -0.283 0.000 0.477 13 M CB -1.301 31.096 32.600 -0.339 0.000 1.592 13 M HN 0.685 nan 8.290 nan 0.000 0.895 14 Q N -0.286 119.327 119.800 -0.311 0.000 2.416 14 Q HA 0.588 4.926 4.340 -0.004 0.000 0.281 14 Q C -1.483 174.382 176.000 -0.225 0.000 1.067 14 Q CA -0.938 54.725 55.803 -0.234 0.000 0.809 14 Q CB 1.717 30.405 28.738 -0.084 0.000 1.418 14 Q HN 0.265 nan 8.270 nan 0.000 0.411 15 Y N 1.428 121.703 120.300 -0.042 0.000 2.403 15 Y HA 0.156 4.699 4.550 -0.013 0.000 0.323 15 Y C 1.248 177.175 175.900 0.046 0.000 1.226 15 Y CA -0.991 57.125 58.100 0.027 0.000 1.235 15 Y CB 0.817 39.382 38.460 0.175 0.000 1.248 15 Y HN 0.744 nan 8.280 nan 0.000 0.489 16 N N 0.588 119.430 118.700 0.236 0.000 2.373 16 N HA 0.043 4.780 4.740 -0.004 0.000 0.181 16 N C -0.617 174.985 175.510 0.153 0.000 1.082 16 N CA 0.583 53.719 53.050 0.144 0.000 0.885 16 N CB 0.367 38.912 38.487 0.096 0.000 0.977 16 N HN 0.462 nan 8.380 nan 0.000 0.462 17 L N 0.416 121.758 121.223 0.197 0.000 2.346 17 L HA 0.399 4.736 4.340 -0.004 0.000 0.276 17 L C 0.267 177.323 176.870 0.310 0.000 1.006 17 L CA -0.666 54.294 54.840 0.201 0.000 0.817 17 L CB 2.209 44.362 42.059 0.156 0.000 1.272 17 L HN -0.158 nan 8.230 nan 0.000 0.421 18 K N 0.491 121.035 120.400 0.240 0.000 2.367 18 K HA 0.142 4.460 4.320 -0.004 0.000 0.195 18 K C -0.450 176.268 176.600 0.197 0.000 1.060 18 K CA 0.143 56.548 56.287 0.196 0.000 1.022 18 K CB 0.519 33.086 32.500 0.110 0.000 0.894 18 K HN 0.628 nan 8.250 nan 0.000 0.540 19 E N 0.048 120.407 120.200 0.266 0.000 2.352 19 E HA 0.490 4.838 4.350 -0.004 0.000 0.280 19 E C -1.081 175.685 176.600 0.276 0.000 0.930 19 E CA -0.772 55.794 56.400 0.276 0.000 0.765 19 E CB 1.765 31.560 29.700 0.159 0.000 1.219 19 E HN -0.163 nan 8.360 nan 0.000 0.434 20 M N 1.886 121.671 119.600 0.309 0.000 2.395 20 M HA 0.487 4.965 4.480 -0.004 0.000 0.307 20 M C -1.248 175.118 176.300 0.110 0.000 1.091 20 M CA -1.219 54.193 55.300 0.187 0.000 0.919 20 M CB 2.576 35.272 32.600 0.160 0.000 1.662 20 M HN 0.372 nan 8.290 nan 0.000 0.440 21 V N 2.957 122.900 119.914 0.047 0.000 2.448 21 V HA 0.490 4.608 4.120 -0.004 0.000 0.295 21 V C -0.649 175.366 176.094 -0.131 0.000 1.025 21 V CA -0.872 61.423 62.300 -0.009 0.000 0.859 21 V CB 2.070 33.913 31.823 0.033 0.000 0.988 21 V HN 0.675 nan 8.190 nan 0.000 0.431 22 V N 3.163 122.935 119.914 -0.237 0.000 2.370 22 V HA 0.535 4.653 4.120 -0.004 0.000 0.279 22 V C -0.109 175.917 176.094 -0.113 0.000 1.029 22 V CA -0.360 61.698 62.300 -0.403 0.000 0.870 22 V CB 1.411 32.723 31.823 -0.852 0.000 0.984 22 V HN 0.953 nan 8.190 nan 0.000 0.451 23 D N 4.753 125.149 120.400 -0.007 0.000 2.455 23 D HA 0.140 4.777 4.640 -0.004 0.000 0.241 23 D C 1.157 177.463 176.300 0.011 0.000 1.138 23 D CA 0.323 54.336 54.000 0.023 0.000 0.877 23 D CB 1.156 41.989 40.800 0.056 0.000 1.187 23 D HN 0.692 nan 8.370 nan 0.000 0.451 24 K N 1.141 121.547 120.400 0.011 0.000 2.442 24 K HA -0.105 4.212 4.320 -0.004 0.000 0.198 24 K C 1.630 178.238 176.600 0.013 0.000 1.044 24 K CA 0.918 57.212 56.287 0.011 0.000 0.948 24 K CB -0.041 32.468 32.500 0.014 0.000 0.762 24 K HN 0.458 nan 8.250 nan 0.000 0.472 25 S N -0.200 115.510 115.700 0.017 0.000 2.562 25 S HA -0.005 4.463 4.470 -0.004 0.000 0.221 25 S C 0.821 175.429 174.600 0.013 0.000 0.975 25 S CA -0.356 57.853 58.200 0.014 0.000 0.918 25 S CB -0.375 62.834 63.200 0.014 0.000 0.772 25 S HN 0.131 nan 8.310 nan 0.000 0.531 26 c N 2.869 121.481 118.600 0.020 0.000 2.514 26 c HA 0.486 5.054 4.570 -0.004 0.000 0.392 26 c C 1.635 175.727 174.090 0.003 0.000 1.294 26 c CA -0.757 55.585 56.329 0.021 0.000 1.957 26 c CB 0.845 43.396 42.510 0.068 0.000 2.541 26 c HN 0.413 nan 8.230 nan 0.000 0.569 27 K N 1.150 121.544 120.400 -0.010 0.000 2.202 27 K HA 0.111 4.429 4.320 -0.004 0.000 0.201 27 K C 0.540 177.119 176.600 -0.035 0.000 1.051 27 K CA 1.148 57.426 56.287 -0.014 0.000 0.977 27 K CB 0.247 32.739 32.500 -0.013 0.000 0.792 27 K HN 0.768 nan 8.250 nan 0.000 0.469 28 Q N -1.033 118.730 119.800 -0.063 0.000 2.387 28 Q HA 0.408 4.745 4.340 -0.004 0.000 0.273 28 Q C -1.458 174.453 176.000 -0.149 0.000 1.089 28 Q CA -0.768 54.957 55.803 -0.130 0.000 0.824 28 Q CB 2.322 30.981 28.738 -0.131 0.000 1.367 28 Q HN -0.055 nan 8.270 nan 0.000 0.443 29 F N 0.208 119.817 119.950 -0.568 0.000 2.569 29 F HA 0.473 4.997 4.527 -0.005 0.000 0.312 29 F C -1.072 174.330 175.800 -0.663 0.000 1.109 29 F CA -0.303 57.320 58.000 -0.629 0.000 0.919 29 F CB 2.210 40.756 39.000 -0.757 0.000 1.211 29 F HN 0.356 nan 8.300 nan 0.000 0.446 30 T N 5.182 119.171 114.554 -0.942 0.000 2.792 30 T HA 0.568 4.915 4.350 -0.004 0.000 0.280 30 T C -1.052 173.072 174.700 -0.960 0.000 0.990 30 T CA -0.544 61.085 62.100 -0.785 0.000 0.960 30 T CB 1.453 69.910 68.868 -0.685 0.000 0.939 30 T HN 0.322 nan 8.240 nan 0.000 0.439 31 V N 4.986 124.488 119.914 -0.686 0.000 2.370 31 V HA 0.333 4.451 4.120 -0.004 0.000 0.283 31 V C -0.294 175.383 176.094 -0.695 0.000 1.023 31 V CA -0.885 60.984 62.300 -0.718 0.000 0.857 31 V CB 0.974 32.177 31.823 -1.033 0.000 0.985 31 V HN 0.838 nan 8.190 nan 0.000 0.443 32 H N 5.213 124.065 119.070 -0.363 0.000 2.581 32 H HA 0.421 4.974 4.556 -0.005 0.000 0.308 32 H C -0.553 174.643 175.328 -0.221 0.000 1.040 32 H CA -0.551 55.354 56.048 -0.239 0.000 1.231 32 H CB 2.029 31.682 29.762 -0.182 0.000 1.396 32 H HN 0.440 nan 8.280 nan 0.000 0.467 33 L N 3.820 125.011 121.223 -0.053 0.000 2.295 33 L HA 0.348 4.685 4.340 -0.004 0.000 0.285 33 L C -0.464 176.455 176.870 0.082 0.000 1.035 33 L CA -0.322 54.517 54.840 -0.001 0.000 0.806 33 L CB 0.787 42.886 42.059 0.067 0.000 1.214 33 L HN 0.392 nan 8.230 nan 0.000 0.426 34 K N 3.447 123.906 120.400 0.098 0.000 2.316 34 K HA 0.356 4.674 4.320 -0.004 0.000 0.251 34 K C -1.345 175.370 176.600 0.192 0.000 0.934 34 K CA -0.900 55.462 56.287 0.124 0.000 0.802 34 K CB 1.669 34.218 32.500 0.080 0.000 1.171 34 K HN 0.537 nan 8.250 nan 0.000 0.426 35 H N 3.059 122.202 119.070 0.122 0.000 2.691 35 H HA 0.171 4.727 4.556 -0.000 0.000 0.281 35 H C 0.141 175.525 175.328 0.093 0.000 1.121 35 H CA -0.373 55.766 56.048 0.152 0.000 1.254 35 H CB 0.652 30.495 29.762 0.134 0.000 1.390 35 H HN 0.309 nan 8.280 nan 0.000 0.491 36 V N 4.159 124.277 119.914 0.340 0.000 3.461 36 V HA 0.080 4.197 4.120 -0.004 0.000 0.267 36 V C 1.612 177.838 176.094 0.219 0.000 1.186 36 V CA 1.127 63.552 62.300 0.208 0.000 1.154 36 V CB -0.179 31.720 31.823 0.126 0.000 0.802 36 V HN 0.757 nan 8.190 nan 0.000 0.474 37 G N 0.365 109.405 108.800 0.399 0.000 2.543 37 G HA2 0.345 4.303 3.960 -0.004 0.000 0.267 37 G HA3 0.345 4.303 3.960 -0.004 0.000 0.267 37 G C 0.497 175.430 174.900 0.056 0.000 1.406 37 G CA -0.051 45.188 45.100 0.233 0.000 1.048 37 G HN 0.441 nan 8.290 nan 0.000 0.548 38 K N -1.501 118.902 120.400 0.006 0.000 2.501 38 K HA 0.329 4.646 4.320 -0.004 0.000 0.204 38 K C 0.330 176.875 176.600 -0.092 0.000 1.067 38 K CA -0.319 55.931 56.287 -0.061 0.000 1.060 38 K CB 0.411 32.898 32.500 -0.021 0.000 0.873 38 K HN 0.288 nan 8.250 nan 0.000 0.540 39 M N 2.069 121.606 119.600 -0.106 0.000 2.250 39 M HA 0.325 4.803 4.480 -0.004 0.000 0.344 39 M C 0.283 176.481 176.300 -0.169 0.000 1.150 39 M CA -0.435 54.809 55.300 -0.093 0.000 1.147 39 M CB 1.384 33.965 32.600 -0.033 0.000 1.498 39 M HN 0.255 nan 8.290 nan 0.000 0.461 40 A N 2.344 125.103 122.820 -0.100 0.000 2.425 40 A HA 0.096 4.414 4.320 -0.004 0.000 0.242 40 A C 1.043 178.562 177.584 -0.108 0.000 1.077 40 A CA -0.230 51.753 52.037 -0.089 0.000 0.781 40 A CB 0.187 19.170 19.000 -0.029 0.000 1.020 40 A HN 0.994 nan 8.150 nan 0.000 0.494 41 K N 1.003 121.355 120.400 -0.080 0.000 2.283 41 K HA -0.041 4.276 4.320 -0.004 0.000 0.202 41 K C 0.953 177.574 176.600 0.035 0.000 1.048 41 K CA 1.487 57.733 56.287 -0.068 0.000 0.948 41 K CB -0.270 32.236 32.500 0.011 0.000 0.742 41 K HN 0.279 nan 8.250 nan 0.000 0.458 42 V N 1.140 121.117 119.914 0.104 0.000 2.667 42 V HA -0.124 3.993 4.120 -0.004 0.000 0.252 42 V C 2.327 178.577 176.094 0.260 0.000 1.065 42 V CA 1.808 64.243 62.300 0.225 0.000 1.083 42 V CB 0.035 31.941 31.823 0.138 0.000 0.692 42 V HN 0.587 nan 8.190 nan 0.000 0.468 43 A N -1.148 121.732 122.820 0.099 0.000 1.920 43 A HA 0.236 4.554 4.320 -0.004 0.000 0.209 43 A C 1.589 179.163 177.584 -0.017 0.000 1.229 43 A CA 0.891 52.978 52.037 0.084 0.000 0.671 43 A CB 0.029 19.050 19.000 0.035 0.000 0.886 43 A HN 0.419 nan 8.150 nan 0.000 0.461 44 M N 0.517 119.984 119.600 -0.222 0.000 3.718 44 M HA 0.417 4.894 4.480 -0.004 0.000 0.421 44 M C 0.118 176.015 176.300 -0.671 0.000 1.795 44 M CA -0.621 54.484 55.300 -0.324 0.000 0.603 44 M CB 0.298 32.839 32.600 -0.100 0.000 1.428 44 M HN 0.199 nan 8.290 nan 0.000 0.514 45 G N 0.685 108.756 108.800 -1.215 0.000 2.527 45 G HA2 0.495 4.453 3.960 -0.004 0.000 0.248 45 G HA3 0.495 4.453 3.960 -0.004 0.000 0.248 45 G C -0.904 173.605 174.900 -0.652 0.000 1.231 45 G CA -0.111 44.538 45.100 -0.752 0.000 0.838 45 G HN 0.651 nan 8.290 nan 0.000 0.570 46 H N 0.066 119.171 119.070 0.057 0.000 2.851 46 H HA 0.430 4.986 4.556 0.000 0.000 0.372 46 H C -0.098 175.384 175.328 0.256 0.000 1.158 46 H CA -0.851 55.285 56.048 0.147 0.000 1.159 46 H CB 2.407 32.199 29.762 0.051 0.000 1.757 46 H HN 0.706 nan 8.280 nan 0.000 0.546 47 N N 0.181 119.160 118.700 0.464 0.000 3.157 47 N HA 0.296 5.033 4.740 -0.004 0.000 0.291 47 N C -1.687 174.145 175.510 0.536 0.000 1.515 47 N CA -0.949 52.361 53.050 0.433 0.000 0.807 47 N CB 1.955 40.665 38.487 0.370 0.000 1.672 47 N HN 0.677 nan 8.380 nan 0.000 0.592 48 W N 0.627 122.064 121.300 0.228 0.000 2.884 48 W HA 0.671 5.327 4.660 -0.007 0.000 0.336 48 W C -2.113 174.420 176.519 0.023 0.000 1.038 48 W CA -0.460 56.973 57.345 0.146 0.000 1.247 48 W CB 1.247 30.730 29.460 0.038 0.000 1.351 48 W HN 0.377 nan 8.180 nan 0.000 0.446 49 V N 7.137 126.675 119.914 -0.625 0.000 2.604 49 V HA 0.524 4.642 4.120 -0.004 0.000 0.305 49 V C -1.042 174.385 176.094 -1.112 0.000 1.043 49 V CA -0.992 60.857 62.300 -0.752 0.000 0.888 49 V CB 1.592 32.885 31.823 -0.884 0.000 0.995 49 V HN 0.414 nan 8.190 nan 0.000 0.429 50 L N 5.145 125.902 121.223 -0.776 0.000 2.333 50 L HA 0.924 5.262 4.340 -0.004 0.000 0.280 50 L C 0.064 176.795 176.870 -0.232 0.000 1.004 50 L CA 0.539 55.028 54.840 -0.586 0.000 0.820 50 L CB 1.824 43.489 42.059 -0.657 0.000 1.247 50 L HN 0.998 nan 8.230 nan 0.000 0.416 51 T N 0.766 115.313 114.554 -0.012 0.000 2.787 51 T HA 0.481 4.829 4.350 -0.004 0.000 0.297 51 T C -0.468 174.377 174.700 0.243 0.000 1.221 51 T CA -1.096 61.081 62.100 0.128 0.000 1.006 51 T CB 1.029 70.024 68.868 0.211 0.000 1.328 51 T HN 0.501 nan 8.240 nan 0.000 0.509 52 K N 0.813 121.322 120.400 0.181 0.000 2.414 52 K HA 0.096 4.413 4.320 -0.004 0.000 0.272 52 K C 1.191 177.788 176.600 -0.005 0.000 0.993 52 K CA -0.027 56.291 56.287 0.052 0.000 0.964 52 K CB 0.624 33.118 32.500 -0.010 0.000 0.925 52 K HN 0.833 nan 8.250 nan 0.000 0.487 53 E N 1.884 122.028 120.200 -0.092 0.000 2.209 53 E HA -0.244 4.103 4.350 -0.004 0.000 0.196 53 E C 1.550 178.089 176.600 -0.102 0.000 0.993 53 E CA 1.532 57.883 56.400 -0.082 0.000 0.819 53 E CB 0.125 29.759 29.700 -0.111 0.000 0.745 53 E HN 0.690 nan 8.360 nan 0.000 0.477 54 A N 0.966 123.728 122.820 -0.097 0.000 1.873 54 A HA -0.164 4.153 4.320 -0.004 0.000 0.215 54 A C 1.686 179.204 177.584 -0.111 0.000 1.186 54 A CA 1.612 53.590 52.037 -0.099 0.000 0.616 54 A CB -0.306 18.645 19.000 -0.082 0.000 0.823 54 A HN 0.207 nan 8.150 nan 0.000 0.442 55 D N -0.344 120.009 120.400 -0.079 0.000 2.371 55 D HA -0.076 4.561 4.640 -0.004 0.000 0.221 55 D C 1.562 177.775 176.300 -0.145 0.000 0.986 55 D CA 0.909 54.862 54.000 -0.079 0.000 0.899 55 D CB -0.151 40.641 40.800 -0.014 0.000 0.902 55 D HN 0.642 nan 8.370 nan 0.000 0.530 56 K N 1.348 121.609 120.400 -0.231 0.000 1.998 56 K HA -0.302 4.016 4.320 -0.004 0.000 0.228 56 K C 1.931 178.093 176.600 -0.730 0.000 1.053 56 K CA 1.785 57.725 56.287 -0.579 0.000 0.988 56 K CB -0.111 32.020 32.500 -0.616 0.000 0.735 56 K HN -0.003 nan 8.250 nan 0.000 0.448 57 Q N -0.791 118.612 119.800 -0.662 0.000 2.181 57 Q HA -0.127 4.211 4.340 -0.004 0.000 0.205 57 Q C 2.100 177.812 176.000 -0.482 0.000 0.980 57 Q CA 1.477 56.835 55.803 -0.741 0.000 0.862 57 Q CB -0.186 28.155 28.738 -0.662 0.000 0.905 57 Q HN 0.672 nan 8.270 nan 0.000 0.429 58 G N -0.473 108.144 108.800 -0.304 0.000 2.394 58 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.214 58 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.214 58 G C 1.422 176.245 174.900 -0.128 0.000 1.176 58 G CA 0.520 45.511 45.100 -0.181 0.000 0.786 58 G HN 0.213 nan 8.290 nan 0.000 0.533 59 V N 1.509 121.365 119.914 -0.097 0.000 2.358 59 V HA -0.065 4.053 4.120 -0.004 0.000 0.246 59 V C 3.312 179.427 176.094 0.037 0.000 1.047 59 V CA 1.860 64.172 62.300 0.021 0.000 1.035 59 V CB -0.585 31.330 31.823 0.154 0.000 0.658 59 V HN 0.454 nan 8.190 nan 0.000 0.452 60 A N -0.500 122.271 122.820 -0.082 0.000 1.908 60 A HA -0.248 4.069 4.320 -0.004 0.000 0.218 60 A C 2.398 179.928 177.584 -0.089 0.000 1.181 60 A CA 2.669 54.646 52.037 -0.100 0.000 0.627 60 A CB -0.919 17.744 19.000 -0.563 0.000 0.818 60 A HN 0.495 nan 8.150 nan 0.000 0.445 61 T N -0.003 114.457 114.554 -0.158 0.000 2.668 61 T HA -0.103 4.244 4.350 -0.004 0.000 0.262 61 T C 1.565 176.248 174.700 -0.029 0.000 1.045 61 T CA 1.501 63.546 62.100 -0.091 0.000 1.152 61 T CB -0.433 68.362 68.868 -0.122 0.000 0.864 61 T HN 0.462 nan 8.240 nan 0.000 0.419 62 D N 0.750 121.133 120.400 -0.029 0.000 2.178 62 D HA -0.026 4.611 4.640 -0.004 0.000 0.201 62 D C 2.246 178.561 176.300 0.026 0.000 0.980 62 D CA 1.116 55.113 54.000 -0.005 0.000 0.842 62 D CB -0.729 40.065 40.800 -0.011 0.000 0.948 62 D HN 0.473 nan 8.370 nan 0.000 0.472 63 G N 0.832 109.660 108.800 0.046 0.000 2.414 63 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.215 63 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.215 63 G C 1.578 176.590 174.900 0.186 0.000 1.188 63 G CA 0.743 45.903 45.100 0.099 0.000 0.783 63 G HN 0.212 nan 8.290 nan 0.000 0.537 64 M N 0.833 120.508 119.600 0.125 0.000 2.106 64 M HA -0.142 4.335 4.480 -0.004 0.000 0.259 64 M C 1.987 178.387 176.300 0.165 0.000 1.068 64 M CA 1.714 57.064 55.300 0.083 0.000 1.100 64 M CB -0.226 32.367 32.600 -0.011 0.000 1.351 64 M HN 0.134 nan 8.290 nan 0.000 0.404 65 N N 0.622 119.375 118.700 0.088 0.000 2.459 65 N HA -0.013 4.725 4.740 -0.004 0.000 0.181 65 N C 1.451 176.991 175.510 0.050 0.000 1.046 65 N CA 1.253 54.338 53.050 0.059 0.000 0.904 65 N CB -0.417 38.084 38.487 0.024 0.000 0.964 65 N HN 0.481 nan 8.380 nan 0.000 0.444 66 A N 0.130 122.983 122.820 0.055 0.000 2.067 66 A HA 0.414 4.732 4.320 -0.004 0.000 0.217 66 A C 1.120 178.644 177.584 -0.101 0.000 1.156 66 A CA 0.933 52.959 52.037 -0.018 0.000 0.683 66 A CB -0.471 18.509 19.000 -0.032 0.000 0.808 66 A HN 0.371 nan 8.150 nan 0.000 0.455 67 G N -2.177 106.530 108.800 -0.155 0.000 2.699 67 G HA2 -0.001 3.956 3.960 -0.004 0.000 0.686 67 G HA3 -0.001 3.956 3.960 -0.004 0.000 0.686 67 G C 0.226 174.526 174.900 -0.999 0.000 1.301 67 G CA -0.144 44.720 45.100 -0.394 0.000 0.816 67 G HN 1.016 nan 8.290 nan 0.000 0.595 68 L N 1.065 121.698 121.223 -0.982 0.000 2.083 68 L HA 0.253 4.591 4.340 -0.004 0.000 0.209 68 L C 3.050 179.707 176.870 -0.355 0.000 1.083 68 L CA 3.401 57.777 54.840 -0.774 0.000 0.752 68 L CB -0.820 41.099 42.059 -0.234 0.000 0.899 68 L HN 1.634 nan 8.230 nan 0.000 0.433 69 A N -1.564 121.116 122.820 -0.233 0.000 2.125 69 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 69 A C 1.849 179.367 177.584 -0.110 0.000 1.156 69 A CA 1.197 53.163 52.037 -0.119 0.000 0.671 69 A CB -0.354 18.598 19.000 -0.080 0.000 0.794 69 A HN 0.588 nan 8.150 nan 0.000 0.459 70 Q N -0.262 119.436 119.800 -0.170 0.000 2.198 70 Q HA 0.088 4.426 4.340 -0.004 0.000 0.209 70 Q C -0.648 175.285 176.000 -0.112 0.000 0.848 70 Q CA 0.108 55.843 55.803 -0.113 0.000 0.974 70 Q CB 0.241 28.912 28.738 -0.112 0.000 1.115 70 Q HN 0.623 nan 8.270 nan 0.000 0.494 71 D N 0.093 120.418 120.400 -0.126 0.000 2.837 71 D HA -0.236 4.401 4.640 -0.004 0.000 0.230 71 D C -0.740 175.575 176.300 0.025 0.000 1.152 71 D CA 0.533 54.525 54.000 -0.014 0.000 0.736 71 D CB -1.241 39.628 40.800 0.115 0.000 1.084 71 D HN 0.346 nan 8.370 nan 0.000 0.429 72 Y N -3.566 116.732 120.300 -0.003 0.000 3.491 72 Y HA -0.277 4.272 4.550 -0.001 0.000 0.215 72 Y C 0.089 175.957 175.900 -0.053 0.000 1.219 72 Y CA 0.621 58.706 58.100 -0.025 0.000 1.485 72 Y CB -1.634 36.822 38.460 -0.008 0.000 1.450 72 Y HN 0.125 nan 8.280 nan 0.000 0.603 73 V N 0.124 120.016 119.914 -0.037 0.000 2.623 73 V HA 0.219 4.337 4.120 -0.004 0.000 0.304 73 V C 0.148 176.182 176.094 -0.100 0.000 1.054 73 V CA -1.894 60.329 62.300 -0.128 0.000 0.882 73 V CB 2.055 33.619 31.823 -0.432 0.000 1.002 73 V HN 0.160 nan 8.190 nan 0.000 0.424 74 K N 3.971 124.341 120.400 -0.049 0.000 2.419 74 K HA 0.410 4.728 4.320 -0.004 0.000 0.282 74 K C 0.502 177.081 176.600 -0.035 0.000 1.056 74 K CA 0.064 56.332 56.287 -0.032 0.000 1.035 74 K CB 0.554 33.045 32.500 -0.014 0.000 0.921 74 K HN 0.947 nan 8.250 nan 0.000 0.472 75 A N 3.975 126.780 122.820 -0.025 0.000 2.566 75 A HA 0.275 4.593 4.320 -0.004 0.000 0.245 75 A C 1.265 178.856 177.584 0.011 0.000 1.056 75 A CA 0.679 52.715 52.037 -0.001 0.000 0.757 75 A CB -0.638 18.363 19.000 0.001 0.000 0.979 75 A HN 1.265 nan 8.150 nan 0.000 0.508 76 G N 2.088 110.905 108.800 0.029 0.000 2.168 76 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.257 76 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.257 76 G C 0.087 175.001 174.900 0.022 0.000 0.997 76 G CA 0.441 45.559 45.100 0.030 0.000 0.708 76 G HN 1.125 nan 8.290 nan 0.000 0.520 77 D N 0.753 121.163 120.400 0.016 0.000 2.434 77 D HA 0.285 4.922 4.640 -0.004 0.000 0.252 77 D C 2.012 178.324 176.300 0.021 0.000 1.185 77 D CA 0.806 54.813 54.000 0.011 0.000 0.886 77 D CB 0.662 41.462 40.800 0.000 0.000 1.148 77 D HN 0.355 nan 8.370 nan 0.000 0.483 78 T N 1.404 115.968 114.554 0.017 0.000 3.085 78 T HA -0.007 4.341 4.350 -0.004 0.000 0.263 78 T C 1.505 176.217 174.700 0.021 0.000 1.127 78 T CA 0.366 62.478 62.100 0.020 0.000 1.103 78 T CB 0.026 68.905 68.868 0.017 0.000 0.921 78 T HN 0.377 nan 8.240 nan 0.000 0.510 79 R N 0.815 121.327 120.500 0.020 0.000 2.313 79 R HA 0.255 4.593 4.340 -0.004 0.000 0.199 79 R C -0.185 176.133 176.300 0.030 0.000 0.958 79 R CA -0.009 56.107 56.100 0.026 0.000 1.047 79 R CB 0.081 30.393 30.300 0.021 0.000 0.955 79 R HN 0.287 nan 8.270 nan 0.000 0.481 80 V N 1.708 121.635 119.914 0.021 0.000 2.333 80 V HA 0.130 4.247 4.120 -0.004 0.000 0.274 80 V C 1.237 177.324 176.094 -0.011 0.000 1.028 80 V CA -0.269 62.035 62.300 0.007 0.000 0.851 80 V CB 1.292 33.131 31.823 0.027 0.000 1.000 80 V HN 0.152 nan 8.190 nan 0.000 0.456 81 I N 3.460 123.981 120.570 -0.083 0.000 2.353 81 I HA 0.150 4.317 4.170 -0.004 0.000 0.248 81 I C 1.118 177.133 176.117 -0.169 0.000 1.119 81 I CA 1.444 62.651 61.300 -0.154 0.000 1.417 81 I CB 0.130 37.946 38.000 -0.306 0.000 1.078 81 I HN 0.733 nan 8.210 nan 0.000 0.421 82 A N -0.530 122.190 122.820 -0.167 0.000 2.597 82 A HA 0.672 4.989 4.320 -0.004 0.000 0.292 82 A C -1.433 176.194 177.584 0.071 0.000 1.057 82 A CA -0.511 51.498 52.037 -0.046 0.000 0.674 82 A CB 0.813 19.775 19.000 -0.063 0.000 1.278 82 A HN 0.446 nan 8.150 nan 0.000 0.416 83 H N -1.580 117.557 119.070 0.112 0.000 3.068 83 H HA 0.760 5.313 4.556 -0.005 0.000 0.342 83 H C -0.263 175.183 175.328 0.198 0.000 1.284 83 H CA -0.104 56.032 56.048 0.147 0.000 1.181 83 H CB 0.807 30.589 29.762 0.033 0.000 1.898 83 H HN 1.016 nan 8.280 nan 0.000 0.540 84 T N -0.679 114.048 114.554 0.288 0.000 2.852 84 T HA 0.457 4.805 4.350 -0.004 0.000 0.281 84 T C 0.176 175.075 174.700 0.332 0.000 0.993 84 T CA -1.126 61.096 62.100 0.203 0.000 0.933 84 T CB 1.081 70.089 68.868 0.234 0.000 1.187 84 T HN 0.642 nan 8.240 nan 0.000 0.559 85 K N -0.154 120.382 120.400 0.228 0.000 2.117 85 K HA 0.531 4.848 4.320 -0.004 0.000 0.240 85 K C -0.588 176.161 176.600 0.249 0.000 1.031 85 K CA -0.812 55.613 56.287 0.230 0.000 0.909 85 K CB 0.875 33.465 32.500 0.150 0.000 1.097 85 K HN 0.328 nan 8.250 nan 0.000 0.492 86 V N 3.200 123.254 119.914 0.234 0.000 2.498 86 V HA 0.234 4.352 4.120 -0.004 0.000 0.279 86 V C 0.210 176.425 176.094 0.202 0.000 1.048 86 V CA -0.314 62.147 62.300 0.268 0.000 0.967 86 V CB 0.406 32.430 31.823 0.334 0.000 0.988 86 V HN 0.558 nan 8.190 nan 0.000 0.473 87 I N 2.054 122.746 120.570 0.203 0.000 2.846 87 I HA 1.014 5.182 4.170 -0.004 0.000 0.307 87 I C 0.318 176.502 176.117 0.111 0.000 1.053 87 I CA -0.615 60.775 61.300 0.150 0.000 1.050 87 I CB 2.254 40.359 38.000 0.175 0.000 1.239 87 I HN 0.592 nan 8.210 nan 0.000 0.439 88 G N 1.485 110.264 108.800 -0.035 0.000 2.601 88 G HA2 0.580 4.537 3.960 -0.004 0.000 0.317 88 G HA3 0.580 4.537 3.960 -0.004 0.000 0.317 88 G C -0.148 174.395 174.900 -0.596 0.000 1.246 88 G CA -0.812 44.120 45.100 -0.280 0.000 1.012 88 G HN 1.038 nan 8.290 nan 0.000 0.494 89 G N -1.718 106.506 108.800 -0.960 0.000 2.287 89 G HA2 0.464 4.421 3.960 -0.004 0.000 0.235 89 G HA3 0.464 4.421 3.960 -0.004 0.000 0.235 89 G C 1.293 176.045 174.900 -0.248 0.000 1.258 89 G CA 0.910 45.578 45.100 -0.721 0.000 0.884 89 G HN 2.041 nan 8.290 nan 0.000 0.518 90 G N 1.495 110.245 108.800 -0.085 0.000 2.199 90 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.254 90 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.254 90 G C 0.315 175.219 174.900 0.007 0.000 0.982 90 G CA 0.713 45.802 45.100 -0.019 0.000 0.632 90 G HN 0.819 nan 8.290 nan 0.000 0.529 91 E N -0.051 120.162 120.200 0.020 0.000 2.284 91 E HA 0.732 5.079 4.350 -0.004 0.000 0.255 91 E C 0.172 176.827 176.600 0.092 0.000 1.052 91 E CA -0.155 56.272 56.400 0.046 0.000 0.904 91 E CB 1.721 31.446 29.700 0.043 0.000 1.217 91 E HN 0.663 nan 8.360 nan 0.000 0.438 92 S N -0.034 115.714 115.700 0.080 0.000 2.596 92 S HA 0.602 5.070 4.470 -0.004 0.000 0.270 92 S C -1.568 173.081 174.600 0.081 0.000 1.155 92 S CA -0.968 57.285 58.200 0.088 0.000 0.827 92 S CB 2.251 65.487 63.200 0.061 0.000 1.130 92 S HN 0.507 nan 8.310 nan 0.000 0.467 93 D N -0.648 119.802 120.400 0.083 0.000 2.655 93 D HA 0.722 5.359 4.640 -0.004 0.000 0.229 93 D C -1.419 174.901 176.300 0.034 0.000 1.229 93 D CA -0.039 54.001 54.000 0.067 0.000 0.807 93 D CB 2.451 43.305 40.800 0.090 0.000 1.514 93 D HN 0.589 nan 8.370 nan 0.000 0.444 94 S N 0.204 115.902 115.700 -0.003 0.000 2.570 94 S HA 0.772 5.240 4.470 -0.004 0.000 0.286 94 S C -1.559 172.978 174.600 -0.105 0.000 1.099 94 S CA -0.708 57.428 58.200 -0.107 0.000 0.913 94 S CB 1.952 65.097 63.200 -0.091 0.000 1.085 94 S HN 0.398 nan 8.310 nan 0.000 0.480 95 V N 2.174 121.992 119.914 -0.161 0.000 2.760 95 V HA 0.706 4.824 4.120 -0.004 0.000 0.309 95 V C -1.146 174.900 176.094 -0.080 0.000 1.077 95 V CA -0.128 62.135 62.300 -0.062 0.000 0.910 95 V CB 2.238 34.088 31.823 0.044 0.000 1.008 95 V HN 0.917 nan 8.190 nan 0.000 0.424 96 T N 7.774 122.303 114.554 -0.041 0.000 2.779 96 T HA 0.739 5.087 4.350 -0.004 0.000 0.280 96 T C -0.783 173.946 174.700 0.048 0.000 0.987 96 T CA -0.085 61.953 62.100 -0.102 0.000 0.966 96 T CB 0.843 69.631 68.868 -0.133 0.000 0.933 96 T HN 0.675 nan 8.240 nan 0.000 0.442 97 F N -0.203 119.753 119.950 0.010 0.000 2.640 97 F HA 0.716 5.240 4.527 -0.005 0.000 0.324 97 F C -0.462 175.357 175.800 0.031 0.000 1.077 97 F CA -1.574 56.442 58.000 0.027 0.000 0.965 97 F CB 0.869 39.900 39.000 0.053 0.000 1.351 97 F HN 0.244 nan 8.300 nan 0.000 0.487 98 D N 1.180 121.715 120.400 0.226 0.000 2.317 98 D HA 0.170 4.808 4.640 -0.004 0.000 0.252 98 D C 1.020 177.440 176.300 0.200 0.000 1.174 98 D CA 0.037 54.109 54.000 0.121 0.000 0.866 98 D CB 1.915 42.775 40.800 0.101 0.000 1.127 98 D HN 0.459 nan 8.370 nan 0.000 0.467 99 V N 3.457 123.412 119.914 0.068 0.000 2.626 99 V HA -0.190 3.927 4.120 -0.004 0.000 0.252 99 V C 2.444 178.584 176.094 0.076 0.000 1.067 99 V CA 1.261 63.606 62.300 0.075 0.000 1.081 99 V CB -0.378 31.441 31.823 -0.007 0.000 0.686 99 V HN 0.541 nan 8.190 nan 0.000 0.468 100 S N -0.356 115.381 115.700 0.061 0.000 2.440 100 S HA -0.239 4.229 4.470 -0.004 0.000 0.240 100 S C 1.895 176.528 174.600 0.054 0.000 1.014 100 S CA 1.377 59.607 58.200 0.050 0.000 0.980 100 S CB -0.282 62.945 63.200 0.044 0.000 0.775 100 S HN 0.647 nan 8.310 nan 0.000 0.499 101 K N 0.359 120.800 120.400 0.068 0.000 2.365 101 K HA 0.058 4.375 4.320 -0.004 0.000 0.199 101 K C 0.270 176.865 176.600 -0.008 0.000 1.045 101 K CA 0.493 56.803 56.287 0.039 0.000 0.962 101 K CB -0.124 32.399 32.500 0.038 0.000 0.759 101 K HN 0.354 nan 8.250 nan 0.000 0.469 102 L N 0.772 121.982 121.223 -0.021 0.000 2.360 102 L HA 0.228 4.565 4.340 -0.004 0.000 0.271 102 L C 0.082 177.002 176.870 0.084 0.000 1.057 102 L CA -0.578 54.212 54.840 -0.083 0.000 0.803 102 L CB 1.535 43.491 42.059 -0.172 0.000 1.207 102 L HN -0.183 nan 8.230 nan 0.000 0.445 103 T N 2.241 116.927 114.554 0.220 0.000 2.758 103 T HA 0.355 4.702 4.350 -0.004 0.000 0.285 103 T C -2.416 172.394 174.700 0.183 0.000 0.981 103 T CA -1.204 61.005 62.100 0.181 0.000 0.965 103 T CB 1.575 70.546 68.868 0.172 0.000 0.927 103 T HN 0.304 nan 8.240 nan 0.000 0.448 104 P HA 0.227 nan 4.420 nan 0.000 0.266 104 P C 1.133 178.479 177.300 0.077 0.000 1.195 104 P CA 0.749 63.901 63.100 0.088 0.000 0.768 104 P CB 0.381 32.114 31.700 0.056 0.000 0.838 105 G N 1.150 109.992 108.800 0.070 0.000 2.304 105 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.252 105 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.252 105 G C 0.321 175.234 174.900 0.022 0.000 1.014 105 G CA 0.243 45.367 45.100 0.041 0.000 0.619 105 G HN 0.642 nan 8.290 nan 0.000 0.525 106 E N 0.853 121.074 120.200 0.035 0.000 2.349 106 E HA 0.629 4.977 4.350 -0.004 0.000 0.262 106 E C 0.383 176.888 176.600 -0.159 0.000 1.088 106 E CA -0.008 56.337 56.400 -0.093 0.000 0.899 106 E CB 0.855 30.449 29.700 -0.177 0.000 1.044 106 E HN 0.784 nan 8.360 nan 0.000 0.420 107 A N 2.958 125.562 122.820 -0.360 0.000 2.340 107 A HA 0.573 4.891 4.320 -0.004 0.000 0.331 107 A C -1.735 175.464 177.584 -0.643 0.000 1.140 107 A CA -0.475 51.399 52.037 -0.271 0.000 0.801 107 A CB 0.595 19.527 19.000 -0.113 0.000 1.234 107 A HN 0.582 nan 8.150 nan 0.000 0.469 108 Y N 0.034 120.344 120.300 0.017 0.000 2.485 108 Y HA 0.627 5.174 4.550 -0.005 0.000 0.345 108 Y C 0.528 176.437 175.900 0.015 0.000 0.998 108 Y CA -0.413 57.697 58.100 0.016 0.000 1.059 108 Y CB 2.274 40.747 38.460 0.021 0.000 1.234 108 Y HN 0.861 nan 8.280 nan 0.000 0.461 109 A N 2.253 125.170 122.820 0.160 0.000 2.312 109 A HA 0.756 5.074 4.320 -0.004 0.000 0.326 109 A C -1.686 175.982 177.584 0.140 0.000 1.172 109 A CA -0.587 51.511 52.037 0.102 0.000 0.821 109 A CB 0.131 19.205 19.000 0.123 0.000 1.166 109 A HN 0.696 nan 8.150 nan 0.000 0.493 110 Y N -0.115 120.214 120.300 0.048 0.000 2.462 110 Y HA 0.833 5.388 4.550 0.008 0.000 0.346 110 Y C -0.810 175.095 175.900 0.009 0.000 0.976 110 Y CA -2.115 55.762 58.100 -0.372 0.000 1.044 110 Y CB 0.980 38.990 38.460 -0.750 0.000 1.230 110 Y HN 0.792 nan 8.280 nan 0.000 0.455 111 F N -0.179 119.791 119.950 0.034 0.000 2.817 111 F HA 0.626 5.149 4.527 -0.006 0.000 0.317 111 F C -1.610 174.399 175.800 0.347 0.000 1.168 111 F CA -2.052 56.118 58.000 0.283 0.000 0.911 111 F CB 0.661 39.767 39.000 0.177 0.000 1.337 111 F HN 0.808 nan 8.300 nan 0.000 0.464 112 C N 2.036 121.654 119.300 0.531 0.000 2.273 112 C HA 0.624 5.082 4.460 -0.004 0.000 0.328 112 C C 1.291 176.593 174.990 0.521 0.000 1.275 112 C CA 0.391 59.660 59.018 0.418 0.000 1.704 112 C CB -0.092 27.820 27.740 0.287 0.000 2.326 112 C HN 0.972 nan 8.230 nan 0.000 0.517 113 S N 4.577 120.519 115.700 0.404 0.000 2.575 113 S HA 0.129 4.596 4.470 -0.004 0.000 0.215 113 S C 0.195 174.919 174.600 0.208 0.000 0.966 113 S CA -0.311 58.123 58.200 0.389 0.000 0.911 113 S CB -0.339 63.051 63.200 0.316 0.000 0.780 113 S HN 0.797 nan 8.310 nan 0.000 0.514 114 F N 3.771 123.724 119.950 0.004 0.000 2.563 114 F HA 0.347 4.870 4.527 -0.008 0.000 0.363 114 F C -2.473 173.026 175.800 -0.502 0.000 1.123 114 F CA -2.080 55.678 58.000 -0.403 0.000 1.307 114 F CB 0.050 38.778 39.000 -0.453 0.000 1.115 114 F HN -0.005 nan 8.300 nan 0.000 0.592 115 P HA 0.010 nan 4.420 nan 0.000 0.255 115 P C 0.429 177.640 177.300 -0.148 0.000 1.151 115 P CA 2.108 64.864 63.100 -0.575 0.000 0.767 115 P CB -0.067 31.163 31.700 -0.782 0.000 0.736 116 G N 2.591 111.405 108.800 0.023 0.000 2.184 116 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.264 116 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.264 116 G C 0.990 175.908 174.900 0.031 0.000 0.975 116 G CA 0.302 45.405 45.100 0.005 0.000 0.642 116 G HN 0.695 nan 8.290 nan 0.000 0.536 117 H N -0.888 118.185 119.070 0.005 0.000 2.512 117 H HA 0.027 4.582 4.556 -0.001 0.000 0.279 117 H C 2.427 177.752 175.328 -0.006 0.000 0.999 117 H CA 0.472 56.531 56.048 0.019 0.000 1.283 117 H CB -0.036 29.838 29.762 0.186 0.000 1.421 117 H HN 0.807 nan 8.280 nan 0.000 0.554 118 W N 1.282 122.704 121.300 0.203 0.000 2.421 118 W HA -0.021 4.636 4.660 -0.006 0.000 0.270 118 W C 1.662 178.202 176.519 0.036 0.000 1.233 118 W CA 0.773 58.199 57.345 0.135 0.000 1.226 118 W CB -0.630 28.844 29.460 0.024 0.000 1.121 118 W HN 0.047 nan 8.180 nan 0.000 0.579 119 A N 1.137 123.523 122.820 -0.723 0.000 1.969 119 A HA -0.050 4.267 4.320 -0.004 0.000 0.218 119 A C 2.171 179.600 177.584 -0.258 0.000 1.169 119 A CA 1.798 53.400 52.037 -0.724 0.000 0.635 119 A CB -0.531 17.924 19.000 -0.908 0.000 0.810 119 A HN 0.373 nan 8.150 nan 0.000 0.445 120 M N -1.832 117.649 119.600 -0.199 0.000 2.491 120 M HA 0.311 4.788 4.480 -0.004 0.000 0.259 120 M C -0.006 176.247 176.300 -0.079 0.000 1.163 120 M CA 0.373 55.595 55.300 -0.131 0.000 1.109 120 M CB 0.417 32.911 32.600 -0.175 0.000 1.353 120 M HN 0.207 nan 8.290 nan 0.000 0.500 121 M N 1.733 121.298 119.600 -0.058 0.000 2.385 121 M HA 0.342 4.819 4.480 -0.004 0.000 0.346 121 M C -0.615 175.847 176.300 0.269 0.000 1.180 121 M CA -0.087 55.153 55.300 -0.100 0.000 1.154 121 M CB 0.537 32.865 32.600 -0.453 0.000 1.251 121 M HN -0.143 nan 8.290 nan 0.000 0.430 122 K N 1.414 122.000 120.400 0.309 0.000 2.527 122 K HA 0.837 5.155 4.320 -0.004 0.000 0.260 122 K C -1.334 175.232 176.600 -0.055 0.000 0.937 122 K CA -0.249 56.166 56.287 0.214 0.000 0.826 122 K CB 3.006 35.591 32.500 0.142 0.000 1.359 122 K HN 0.708 nan 8.250 nan 0.000 0.434 123 G N 0.451 108.881 108.800 -0.617 0.000 2.721 123 G HA2 0.504 4.461 3.960 -0.004 0.000 0.296 123 G HA3 0.504 4.461 3.960 -0.004 0.000 0.296 123 G C -1.467 172.931 174.900 -0.838 0.000 1.383 123 G CA -0.312 44.241 45.100 -0.910 0.000 0.788 123 G HN 0.360 nan 8.290 nan 0.000 0.500 124 T N 0.250 114.582 114.554 -0.369 0.000 2.856 124 T HA 0.619 4.967 4.350 -0.004 0.000 0.283 124 T C -0.847 174.001 174.700 0.246 0.000 1.008 124 T CA -0.251 61.822 62.100 -0.044 0.000 0.997 124 T CB 1.567 70.441 68.868 0.011 0.000 0.992 124 T HN 0.517 nan 8.240 nan 0.000 0.454 125 L N 3.959 125.361 121.223 0.299 0.000 2.362 125 L HA 0.741 5.079 4.340 -0.004 0.000 0.275 125 L C -0.967 176.063 176.870 0.267 0.000 0.998 125 L CA -0.606 54.435 54.840 0.336 0.000 0.820 125 L CB 1.059 43.359 42.059 0.401 0.000 1.270 125 L HN 0.678 nan 8.230 nan 0.000 0.415 126 K N 3.893 124.396 120.400 0.171 0.000 2.508 126 K HA 0.548 4.866 4.320 -0.004 0.000 0.260 126 K C -1.643 175.000 176.600 0.071 0.000 0.949 126 K CA -1.048 55.333 56.287 0.157 0.000 0.834 126 K CB 2.187 34.755 32.500 0.114 0.000 1.365 126 K HN 0.343 nan 8.250 nan 0.000 0.437 127 L N 1.593 122.863 121.223 0.079 0.000 2.265 127 L HA 0.498 4.836 4.340 -0.004 0.000 0.288 127 L C -0.686 176.203 176.870 0.030 0.000 1.058 127 L CA 0.737 55.593 54.840 0.027 0.000 0.809 127 L CB 1.060 43.151 42.059 0.053 0.000 1.179 127 L HN 0.875 nan 8.230 nan 0.000 0.429 128 S N 3.850 119.559 115.700 0.014 0.000 2.596 128 S HA 0.808 5.276 4.470 -0.004 0.000 0.270 128 S C -1.053 173.557 174.600 0.017 0.000 1.155 128 S CA -0.649 57.563 58.200 0.021 0.000 0.827 128 S CB 1.349 64.565 63.200 0.026 0.000 1.130 128 S HN 0.856 nan 8.310 nan 0.000 0.467 129 N N 0.000 118.712 118.700 0.019 0.000 1.763 129 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 129 N CA 0.000 53.061 53.050 0.019 0.000 0.885 129 N CB 0.000 38.497 38.487 0.017 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667