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 1dz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATVESN DAMQYNVKEI VVDKScKQFT MHLKHVGKMA KVAMGHNLVL DATA SEQUENCE TKDADKQAVA TDGMGAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KIAAGENYAY FCSFPGHWAM MKGTLKLGS 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 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 Q N -1.216 118.580 119.800 -0.006 0.000 1.409 2 Q HA -0.267 4.071 4.340 -0.004 0.000 0.359 2 Q C -0.078 175.915 176.000 -0.011 0.000 0.955 2 Q CA 2.021 57.812 55.803 -0.020 0.000 0.718 2 Q CB -1.311 27.398 28.738 -0.048 0.000 4.264 2 Q HN 1.422 nan 8.270 nan 0.000 0.586 3 c N 2.486 121.036 118.600 -0.085 0.000 2.508 3 c HA 0.450 5.018 4.570 -0.004 0.000 0.330 3 c C -0.570 173.090 174.090 -0.717 0.000 1.435 3 c CA 0.228 56.492 56.329 -0.107 0.000 1.712 3 c CB -1.546 40.939 42.510 -0.041 0.000 2.741 3 c HN 0.405 nan 8.230 nan 0.000 0.562 4 E N -0.021 119.784 120.200 -0.657 0.000 2.407 4 E HA 0.791 5.139 4.350 -0.004 0.000 0.279 4 E C -1.436 174.935 176.600 -0.381 0.000 1.012 4 E CA -0.719 55.159 56.400 -0.871 0.000 0.800 4 E CB 1.863 31.326 29.700 -0.396 0.000 1.276 4 E HN 0.160 nan 8.360 nan 0.000 0.452 5 A N 0.960 123.610 122.820 -0.283 0.000 2.556 5 A HA 0.756 5.074 4.320 -0.004 0.000 0.294 5 A C -1.030 176.566 177.584 0.019 0.000 1.091 5 A CA -0.675 51.352 52.037 -0.017 0.000 0.704 5 A CB 2.310 21.374 19.000 0.107 0.000 1.300 5 A HN 0.464 nan 8.150 nan 0.000 0.406 6 T N 0.918 115.496 114.554 0.039 0.000 2.824 6 T HA 0.600 4.947 4.350 -0.004 0.000 0.282 6 T C -0.922 173.771 174.700 -0.010 0.000 0.993 6 T CA -0.307 61.821 62.100 0.047 0.000 0.967 6 T CB 1.316 70.208 68.868 0.040 0.000 0.960 6 T HN 0.640 nan 8.240 nan 0.000 0.441 7 V N 3.341 123.232 119.914 -0.038 0.000 2.540 7 V HA 0.445 4.562 4.120 -0.004 0.000 0.302 7 V C -0.192 175.907 176.094 0.010 0.000 1.035 7 V CA -0.931 61.328 62.300 -0.067 0.000 0.873 7 V CB 1.896 33.563 31.823 -0.259 0.000 0.992 7 V HN 0.841 nan 8.190 nan 0.000 0.428 8 E N 2.329 122.559 120.200 0.051 0.000 2.191 8 E HA 0.612 4.960 4.350 -0.004 0.000 0.278 8 E C -0.558 176.100 176.600 0.096 0.000 0.972 8 E CA -0.391 56.052 56.400 0.071 0.000 0.804 8 E CB 1.919 31.653 29.700 0.057 0.000 1.110 8 E HN 0.800 nan 8.360 nan 0.000 0.394 9 S N 2.368 118.095 115.700 0.045 0.000 2.503 9 S HA 0.573 5.041 4.470 -0.004 0.000 0.301 9 S C -0.379 174.104 174.600 -0.194 0.000 1.087 9 S CA -1.054 57.069 58.200 -0.128 0.000 1.042 9 S CB 1.322 64.350 63.200 -0.287 0.000 1.043 9 S HN 0.604 nan 8.310 nan 0.000 0.489 10 N N -0.063 118.509 118.700 -0.213 0.000 3.091 10 N HA 0.418 5.156 4.740 -0.004 0.000 0.329 10 N C -0.700 174.834 175.510 0.040 0.000 1.430 10 N CA -0.944 52.072 53.050 -0.057 0.000 0.755 10 N CB -0.230 38.253 38.487 -0.007 0.000 1.626 10 N HN 0.386 nan 8.380 nan 0.000 0.614 11 D N -0.978 119.481 120.400 0.098 0.000 2.363 11 D HA 0.164 4.802 4.640 -0.004 0.000 0.226 11 D C 0.369 176.681 176.300 0.021 0.000 1.020 11 D CA 0.491 54.550 54.000 0.098 0.000 0.892 11 D CB -0.169 40.686 40.800 0.091 0.000 0.900 11 D HN 0.633 nan 8.370 nan 0.000 0.531 12 A N -0.350 122.458 122.820 -0.020 0.000 2.503 12 A HA 0.297 4.615 4.320 -0.004 0.000 0.263 12 A C 0.905 178.417 177.584 -0.120 0.000 1.258 12 A CA -0.274 51.728 52.037 -0.057 0.000 0.936 12 A CB -0.258 18.715 19.000 -0.045 0.000 1.070 12 A HN 0.137 nan 8.150 nan 0.000 0.522 13 M N -0.215 119.289 119.600 -0.161 0.000 2.347 13 M HA -0.184 4.293 4.480 -0.004 0.000 0.198 13 M C -0.429 175.673 176.300 -0.330 0.000 0.549 13 M CA 1.042 56.163 55.300 -0.300 0.000 0.481 13 M CB -1.126 31.266 32.600 -0.346 0.000 1.393 13 M HN 0.795 nan 8.290 nan 0.000 0.905 14 Q N -1.000 118.600 119.800 -0.333 0.000 2.377 14 Q HA 0.621 4.959 4.340 -0.004 0.000 0.279 14 Q C -1.554 174.319 176.000 -0.212 0.000 1.049 14 Q CA -1.197 54.449 55.803 -0.261 0.000 0.825 14 Q CB 1.580 30.244 28.738 -0.123 0.000 1.401 14 Q HN 0.216 nan 8.270 nan 0.000 0.404 15 Y N 1.862 122.116 120.300 -0.078 0.000 2.352 15 Y HA 0.162 4.708 4.550 -0.006 0.000 0.326 15 Y C 1.240 177.143 175.900 0.005 0.000 1.166 15 Y CA -1.001 57.087 58.100 -0.020 0.000 1.182 15 Y CB 1.131 39.646 38.460 0.093 0.000 1.216 15 Y HN 0.865 nan 8.280 nan 0.000 0.474 16 N N -0.049 118.768 118.700 0.195 0.000 2.422 16 N HA 0.003 4.741 4.740 -0.004 0.000 0.181 16 N C -0.706 174.874 175.510 0.116 0.000 1.080 16 N CA 0.480 53.598 53.050 0.113 0.000 0.893 16 N CB 0.195 38.726 38.487 0.074 0.000 0.973 16 N HN 0.203 nan 8.380 nan 0.000 0.456 17 V N 0.861 120.867 119.914 0.153 0.000 2.540 17 V HA 0.329 4.447 4.120 -0.004 0.000 0.302 17 V C 0.231 176.468 176.094 0.238 0.000 1.035 17 V CA -0.685 61.705 62.300 0.150 0.000 0.873 17 V CB 2.015 33.899 31.823 0.102 0.000 0.992 17 V HN -0.111 nan 8.190 nan 0.000 0.428 18 K N 1.863 122.376 120.400 0.188 0.000 2.360 18 K HA 0.392 4.710 4.320 -0.004 0.000 0.196 18 K C 0.648 177.342 176.600 0.157 0.000 1.049 18 K CA 0.788 57.169 56.287 0.157 0.000 1.049 18 K CB 0.761 33.314 32.500 0.089 0.000 0.881 18 K HN 0.888 nan 8.250 nan 0.000 0.542 19 E N 0.753 121.075 120.200 0.204 0.000 2.308 19 E HA 0.591 4.939 4.350 -0.004 0.000 0.275 19 E C -1.199 175.527 176.600 0.210 0.000 0.890 19 E CA -0.671 55.848 56.400 0.198 0.000 0.754 19 E CB 1.194 30.962 29.700 0.113 0.000 1.207 19 E HN 0.128 nan 8.360 nan 0.000 0.426 20 I N 1.708 122.416 120.570 0.230 0.000 2.466 20 I HA 0.504 4.672 4.170 -0.004 0.000 0.289 20 I C -0.789 175.363 176.117 0.058 0.000 1.026 20 I CA -1.270 60.104 61.300 0.125 0.000 1.078 20 I CB 2.200 40.234 38.000 0.057 0.000 1.249 20 I HN 0.388 nan 8.210 nan 0.000 0.429 21 V N 7.101 127.030 119.914 0.025 0.000 2.384 21 V HA 0.317 4.435 4.120 -0.004 0.000 0.287 21 V C 0.018 176.047 176.094 -0.109 0.000 1.020 21 V CA -0.707 61.579 62.300 -0.022 0.000 0.850 21 V CB 1.944 33.777 31.823 0.016 0.000 0.987 21 V HN 0.377 nan 8.190 nan 0.000 0.436 22 V N 3.994 123.763 119.914 -0.243 0.000 2.406 22 V HA 0.207 4.325 4.120 -0.004 0.000 0.272 22 V C 0.212 176.220 176.094 -0.143 0.000 1.043 22 V CA -0.437 61.624 62.300 -0.399 0.000 0.915 22 V CB 1.402 32.870 31.823 -0.593 0.000 0.988 22 V HN 0.949 nan 8.190 nan 0.000 0.466 23 D N 3.493 123.868 120.400 -0.041 0.000 2.389 23 D HA 0.127 4.765 4.640 -0.004 0.000 0.247 23 D C 1.136 177.429 176.300 -0.011 0.000 1.128 23 D CA -0.058 53.942 54.000 0.000 0.000 0.884 23 D CB 0.913 41.737 40.800 0.039 0.000 1.194 23 D HN 0.475 nan 8.370 nan 0.000 0.441 24 K N 0.976 121.371 120.400 -0.008 0.000 2.360 24 K HA -0.118 4.200 4.320 -0.004 0.000 0.201 24 K C 1.702 178.301 176.600 -0.001 0.000 1.046 24 K CA 0.992 57.275 56.287 -0.007 0.000 0.940 24 K CB -0.003 32.497 32.500 -0.001 0.000 0.748 24 K HN 0.433 nan 8.250 nan 0.000 0.465 25 S N -0.285 115.418 115.700 0.005 0.000 2.527 25 S HA -0.009 4.459 4.470 -0.004 0.000 0.222 25 S C 0.828 175.431 174.600 0.005 0.000 0.985 25 S CA -0.300 57.904 58.200 0.006 0.000 0.921 25 S CB -0.348 62.857 63.200 0.009 0.000 0.772 25 S HN 0.137 nan 8.310 nan 0.000 0.529 26 c N 3.382 121.988 118.600 0.011 0.000 2.527 26 c HA 0.462 5.030 4.570 -0.004 0.000 0.396 26 c C 1.752 175.835 174.090 -0.013 0.000 1.289 26 c CA -0.809 55.527 56.329 0.012 0.000 2.047 26 c CB 0.801 43.351 42.510 0.066 0.000 2.568 26 c HN 0.683 nan 8.230 nan 0.000 0.573 27 K N 1.193 121.579 120.400 -0.024 0.000 2.348 27 K HA 0.199 4.517 4.320 -0.004 0.000 0.194 27 K C 0.402 176.967 176.600 -0.058 0.000 1.052 27 K CA 0.266 56.534 56.287 -0.031 0.000 1.004 27 K CB 0.471 32.957 32.500 -0.024 0.000 0.873 27 K HN 0.594 nan 8.250 nan 0.000 0.523 28 Q N -0.024 119.727 119.800 -0.082 0.000 2.423 28 Q HA 0.530 4.868 4.340 -0.004 0.000 0.278 28 Q C -2.075 173.817 176.000 -0.180 0.000 1.097 28 Q CA -0.777 54.936 55.803 -0.150 0.000 0.809 28 Q CB 2.118 30.781 28.738 -0.124 0.000 1.391 28 Q HN 0.178 nan 8.270 nan 0.000 0.428 29 F N 0.030 119.615 119.950 -0.609 0.000 2.591 29 F HA 0.674 5.200 4.527 -0.002 0.000 0.309 29 F C -1.169 174.270 175.800 -0.601 0.000 1.098 29 F CA -0.256 57.359 58.000 -0.640 0.000 0.937 29 F CB 2.331 40.805 39.000 -0.877 0.000 1.250 29 F HN 0.423 nan 8.300 nan 0.000 0.447 30 T N 6.335 120.323 114.554 -0.943 0.000 2.824 30 T HA 0.547 4.895 4.350 -0.004 0.000 0.282 30 T C -0.537 173.713 174.700 -0.751 0.000 0.993 30 T CA -0.572 61.123 62.100 -0.675 0.000 0.967 30 T CB 1.303 69.808 68.868 -0.606 0.000 0.960 30 T HN 0.452 nan 8.240 nan 0.000 0.441 31 M N 3.197 122.547 119.600 -0.416 0.000 2.227 31 M HA 0.407 4.885 4.480 -0.004 0.000 0.335 31 M C -0.825 175.250 176.300 -0.374 0.000 1.053 31 M CA -0.621 54.501 55.300 -0.297 0.000 0.973 31 M CB 1.139 33.708 32.600 -0.051 0.000 1.623 31 M HN 0.644 nan 8.290 nan 0.000 0.434 32 H N 2.366 121.373 119.070 -0.104 0.000 2.476 32 H HA 0.564 5.118 4.556 -0.004 0.000 0.328 32 H C -1.243 174.052 175.328 -0.055 0.000 1.073 32 H CA -0.713 55.292 56.048 -0.071 0.000 1.229 32 H CB 1.613 31.330 29.762 -0.076 0.000 1.432 32 H HN 0.463 nan 8.280 nan 0.000 0.477 33 L N 3.382 124.661 121.223 0.092 0.000 2.322 33 L HA 0.437 4.775 4.340 -0.004 0.000 0.281 33 L C -1.032 175.904 176.870 0.110 0.000 1.014 33 L CA -0.445 54.442 54.840 0.078 0.000 0.815 33 L CB 0.947 43.060 42.059 0.090 0.000 1.247 33 L HN 0.542 nan 8.230 nan 0.000 0.421 34 K N 3.624 124.090 120.400 0.109 0.000 2.376 34 K HA 0.351 4.669 4.320 -0.004 0.000 0.257 34 K C -1.304 175.403 176.600 0.178 0.000 0.939 34 K CA -0.861 55.500 56.287 0.125 0.000 0.809 34 K CB 1.448 33.998 32.500 0.084 0.000 1.121 34 K HN 0.510 nan 8.250 nan 0.000 0.425 35 H N 3.577 122.712 119.070 0.108 0.000 2.690 35 H HA 0.111 4.666 4.556 -0.002 0.000 0.289 35 H C 0.507 175.888 175.328 0.089 0.000 1.089 35 H CA -0.403 55.727 56.048 0.137 0.000 1.299 35 H CB 0.710 30.556 29.762 0.140 0.000 1.405 35 H HN 0.487 nan 8.280 nan 0.000 0.463 36 V N 2.780 122.873 119.914 0.298 0.000 3.623 36 V HA 0.350 4.467 4.120 -0.004 0.000 0.271 36 V C 1.238 177.458 176.094 0.209 0.000 1.248 36 V CA 0.429 62.846 62.300 0.196 0.000 1.156 36 V CB -0.277 31.610 31.823 0.108 0.000 0.870 36 V HN 0.579 nan 8.190 nan 0.000 0.453 37 G N 1.397 110.424 108.800 0.379 0.000 2.494 37 G HA2 0.379 4.337 3.960 -0.004 0.000 0.270 37 G HA3 0.379 4.337 3.960 -0.004 0.000 0.270 37 G C 0.551 175.514 174.900 0.105 0.000 1.423 37 G CA 0.047 45.298 45.100 0.251 0.000 1.055 37 G HN 0.562 nan 8.290 nan 0.000 0.536 38 K N -1.593 118.838 120.400 0.051 0.000 2.483 38 K HA 0.293 4.611 4.320 -0.004 0.000 0.206 38 K C 0.386 176.954 176.600 -0.052 0.000 1.086 38 K CA -0.285 55.990 56.287 -0.020 0.000 1.052 38 K CB 0.394 32.894 32.500 0.001 0.000 0.904 38 K HN 0.319 nan 8.250 nan 0.000 0.557 39 M N 2.048 121.618 119.600 -0.051 0.000 2.288 39 M HA 0.340 4.818 4.480 -0.004 0.000 0.334 39 M C 0.155 176.369 176.300 -0.143 0.000 1.150 39 M CA -0.486 54.777 55.300 -0.060 0.000 1.118 39 M CB 1.535 34.131 32.600 -0.007 0.000 1.501 39 M HN 0.209 nan 8.290 nan 0.000 0.462 40 A N 2.102 124.869 122.820 -0.088 0.000 2.386 40 A HA 0.139 4.456 4.320 -0.004 0.000 0.248 40 A C 1.019 178.550 177.584 -0.088 0.000 1.082 40 A CA -0.362 51.626 52.037 -0.081 0.000 0.789 40 A CB 0.215 19.199 19.000 -0.027 0.000 1.025 40 A HN 0.999 nan 8.150 nan 0.000 0.490 41 K N 1.090 121.449 120.400 -0.068 0.000 2.280 41 K HA -0.122 4.196 4.320 -0.004 0.000 0.202 41 K C 1.045 177.695 176.600 0.084 0.000 1.047 41 K CA 1.834 58.097 56.287 -0.040 0.000 0.942 41 K CB -0.626 31.893 32.500 0.033 0.000 0.739 41 K HN 0.637 nan 8.250 nan 0.000 0.457 42 V N -2.741 117.247 119.914 0.123 0.000 3.041 42 V HA 0.162 4.280 4.120 -0.004 0.000 0.260 42 V C 1.936 178.193 176.094 0.272 0.000 1.105 42 V CA 1.058 63.496 62.300 0.231 0.000 1.125 42 V CB -0.072 31.835 31.823 0.141 0.000 0.730 42 V HN 0.390 nan 8.190 nan 0.000 0.479 43 A N -0.492 122.405 122.820 0.127 0.000 2.074 43 A HA 0.574 4.891 4.320 -0.004 0.000 0.200 43 A C 1.588 179.164 177.584 -0.014 0.000 1.335 43 A CA 0.842 52.947 52.037 0.113 0.000 0.922 43 A CB 0.275 19.311 19.000 0.060 0.000 0.972 43 A HN 0.518 nan 8.150 nan 0.000 0.475 44 M N 0.456 119.919 119.600 -0.229 0.000 3.637 44 M HA 0.386 4.863 4.480 -0.004 0.000 0.452 44 M C 0.250 176.121 176.300 -0.715 0.000 1.718 44 M CA -0.341 54.734 55.300 -0.376 0.000 0.690 44 M CB 0.431 32.961 32.600 -0.117 0.000 1.448 44 M HN 0.204 nan 8.290 nan 0.000 0.524 45 G N 0.439 108.540 108.800 -1.165 0.000 2.544 45 G HA2 0.442 4.400 3.960 -0.004 0.000 0.242 45 G HA3 0.442 4.400 3.960 -0.004 0.000 0.242 45 G C -0.877 173.588 174.900 -0.725 0.000 1.247 45 G CA -0.046 44.596 45.100 -0.764 0.000 0.840 45 G HN 0.600 nan 8.290 nan 0.000 0.578 46 H N -0.398 118.699 119.070 0.045 0.000 2.851 46 H HA 0.370 4.925 4.556 -0.003 0.000 0.372 46 H C 0.101 175.552 175.328 0.204 0.000 1.158 46 H CA -0.671 55.448 56.048 0.119 0.000 1.159 46 H CB 2.155 31.943 29.762 0.043 0.000 1.757 46 H HN 0.831 nan 8.280 nan 0.000 0.546 47 N N 1.045 119.974 118.700 0.383 0.000 3.278 47 N HA 0.594 5.332 4.740 -0.004 0.000 0.307 47 N C -1.514 174.171 175.510 0.292 0.000 1.551 47 N CA -0.910 52.321 53.050 0.301 0.000 0.794 47 N CB 2.487 41.139 38.487 0.276 0.000 1.770 47 N HN 0.329 nan 8.380 nan 0.000 0.612 48 L N 1.196 122.533 121.223 0.191 0.000 2.439 48 L HA 0.571 4.909 4.340 -0.004 0.000 0.270 48 L C -1.816 175.065 176.870 0.017 0.000 0.972 48 L CA -0.686 54.222 54.840 0.115 0.000 0.836 48 L CB 1.734 43.810 42.059 0.028 0.000 1.255 48 L HN 0.455 nan 8.230 nan 0.000 0.404 49 V N 5.131 124.936 119.914 -0.181 0.000 2.540 49 V HA 0.505 4.623 4.120 -0.004 0.000 0.302 49 V C -0.743 175.141 176.094 -0.350 0.000 1.035 49 V CA -0.625 61.486 62.300 -0.317 0.000 0.873 49 V CB 2.023 33.469 31.823 -0.630 0.000 0.992 49 V HN 0.561 nan 8.190 nan 0.000 0.428 50 L N 5.399 126.542 121.223 -0.134 0.000 2.325 50 L HA 0.920 5.258 4.340 -0.004 0.000 0.281 50 L C 0.055 176.956 176.870 0.053 0.000 1.004 50 L CA 0.532 55.352 54.840 -0.032 0.000 0.823 50 L CB 1.808 43.763 42.059 -0.174 0.000 1.236 50 L HN 0.982 nan 8.230 nan 0.000 0.415 51 T N 0.748 115.436 114.554 0.223 0.000 2.754 51 T HA 0.543 4.891 4.350 -0.004 0.000 0.296 51 T C -0.410 174.450 174.700 0.267 0.000 1.205 51 T CA -1.098 61.145 62.100 0.238 0.000 1.009 51 T CB 0.996 70.030 68.868 0.277 0.000 1.368 51 T HN 0.516 nan 8.240 nan 0.000 0.509 52 K N 0.549 121.040 120.400 0.150 0.000 2.319 52 K HA 0.166 4.484 4.320 -0.004 0.000 0.265 52 K C 0.776 177.356 176.600 -0.033 0.000 1.000 52 K CA -0.101 56.153 56.287 -0.056 0.000 0.943 52 K CB 0.439 32.862 32.500 -0.127 0.000 0.950 52 K HN 0.771 nan 8.250 nan 0.000 0.485 53 D N 1.533 121.873 120.400 -0.100 0.000 2.149 53 D HA -0.197 4.441 4.640 -0.004 0.000 0.198 53 D C 1.643 177.885 176.300 -0.097 0.000 0.990 53 D CA 1.742 55.700 54.000 -0.071 0.000 0.839 53 D CB 0.151 40.903 40.800 -0.081 0.000 0.948 53 D HN 0.620 nan 8.370 nan 0.000 0.460 54 A N 0.130 122.888 122.820 -0.103 0.000 1.972 54 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 54 A C 1.634 179.152 177.584 -0.110 0.000 1.169 54 A CA 1.655 53.632 52.037 -0.100 0.000 0.635 54 A CB -0.269 18.679 19.000 -0.087 0.000 0.810 54 A HN 0.203 nan 8.150 nan 0.000 0.446 55 D N -0.948 119.398 120.400 -0.090 0.000 2.340 55 D HA 0.015 4.653 4.640 -0.004 0.000 0.220 55 D C 1.562 177.763 176.300 -0.164 0.000 1.039 55 D CA 0.357 54.303 54.000 -0.089 0.000 0.866 55 D CB 0.000 40.789 40.800 -0.019 0.000 0.913 55 D HN 0.573 nan 8.370 nan 0.000 0.523 56 K N 1.122 121.360 120.400 -0.270 0.000 1.990 56 K HA -0.293 4.025 4.320 -0.004 0.000 0.225 56 K C 1.973 178.098 176.600 -0.791 0.000 1.053 56 K CA 1.737 57.638 56.287 -0.643 0.000 0.982 56 K CB -0.021 32.106 32.500 -0.622 0.000 0.734 56 K HN 0.011 nan 8.250 nan 0.000 0.448 57 Q N -0.465 118.888 119.800 -0.744 0.000 2.084 57 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 57 Q C 1.905 177.581 176.000 -0.539 0.000 0.978 57 Q CA 1.629 56.895 55.803 -0.895 0.000 0.844 57 Q CB -0.180 28.095 28.738 -0.771 0.000 0.898 57 Q HN 0.503 nan 8.270 nan 0.000 0.426 58 A N -0.262 122.357 122.820 -0.334 0.000 1.877 58 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 58 A C 2.183 179.678 177.584 -0.149 0.000 1.186 58 A CA 1.618 53.537 52.037 -0.197 0.000 0.620 58 A CB -0.728 18.192 19.000 -0.133 0.000 0.822 58 A HN 0.309 nan 8.150 nan 0.000 0.443 59 V N -0.281 119.558 119.914 -0.124 0.000 2.358 59 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 59 V C 3.025 179.133 176.094 0.022 0.000 1.047 59 V CA 1.802 64.103 62.300 0.001 0.000 1.035 59 V CB -1.137 30.776 31.823 0.150 0.000 0.658 59 V HN 0.612 nan 8.190 nan 0.000 0.452 60 A N -0.355 122.411 122.820 -0.091 0.000 1.930 60 A HA -0.204 4.114 4.320 -0.004 0.000 0.217 60 A C 2.399 179.939 177.584 -0.074 0.000 1.175 60 A CA 2.407 54.415 52.037 -0.048 0.000 0.627 60 A CB -0.893 17.880 19.000 -0.379 0.000 0.815 60 A HN 0.485 nan 8.150 nan 0.000 0.443 61 T N 0.260 114.714 114.554 -0.167 0.000 2.708 61 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 61 T C 1.449 176.134 174.700 -0.025 0.000 1.037 61 T CA 1.710 63.758 62.100 -0.088 0.000 1.146 61 T CB -0.407 68.388 68.868 -0.122 0.000 0.865 61 T HN 0.486 nan 8.240 nan 0.000 0.435 62 D N 0.637 121.022 120.400 -0.026 0.000 2.183 62 D HA 0.043 4.681 4.640 -0.004 0.000 0.203 62 D C 2.308 178.624 176.300 0.028 0.000 0.969 62 D CA 0.937 54.936 54.000 -0.002 0.000 0.842 62 D CB -0.752 40.042 40.800 -0.010 0.000 0.957 62 D HN 0.443 nan 8.370 nan 0.000 0.484 63 G N 0.791 109.620 108.800 0.048 0.000 2.418 63 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.217 63 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.217 63 G C 1.556 176.573 174.900 0.196 0.000 1.158 63 G CA 0.741 45.901 45.100 0.099 0.000 0.771 63 G HN 0.226 nan 8.290 nan 0.000 0.545 64 M N 1.034 120.725 119.600 0.153 0.000 2.149 64 M HA -0.013 4.465 4.480 -0.004 0.000 0.261 64 M C 2.386 178.813 176.300 0.211 0.000 1.064 64 M CA 1.928 57.335 55.300 0.178 0.000 1.102 64 M CB -0.217 32.402 32.600 0.033 0.000 1.369 64 M HN 0.198 nan 8.290 nan 0.000 0.408 65 G N -1.124 107.737 108.800 0.101 0.000 2.744 65 G HA2 0.130 4.088 3.960 -0.004 0.000 0.211 65 G HA3 0.130 4.088 3.960 -0.004 0.000 0.211 65 G C 1.301 176.211 174.900 0.017 0.000 1.143 65 G CA 0.600 45.732 45.100 0.053 0.000 0.788 65 G HN 0.616 nan 8.290 nan 0.000 0.534 66 A N -0.239 122.587 122.820 0.011 0.000 1.970 66 A HA 0.532 4.850 4.320 -0.004 0.000 0.216 66 A C 1.549 179.030 177.584 -0.171 0.000 1.170 66 A CA 1.465 53.465 52.037 -0.063 0.000 0.645 66 A CB -0.427 18.538 19.000 -0.059 0.000 0.816 66 A HN 1.733 nan 8.150 nan 0.000 0.447 67 G N -2.081 106.526 108.800 -0.321 0.000 2.663 67 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.686 67 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.686 67 G C 0.390 174.637 174.900 -1.088 0.000 1.288 67 G CA -0.192 44.569 45.100 -0.564 0.000 0.836 67 G HN 0.596 nan 8.290 nan 0.000 0.584 68 L N 0.684 121.327 121.223 -0.966 0.000 2.046 68 L HA 0.022 4.360 4.340 -0.004 0.000 0.208 68 L C 3.177 179.872 176.870 -0.292 0.000 1.077 68 L CA 2.706 57.157 54.840 -0.649 0.000 0.747 68 L CB -0.699 41.260 42.059 -0.168 0.000 0.896 68 L HN 1.132 nan 8.230 nan 0.000 0.432 69 A N -1.238 121.457 122.820 -0.209 0.000 2.070 69 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 69 A C 1.859 179.388 177.584 -0.091 0.000 1.159 69 A CA 1.173 53.148 52.037 -0.104 0.000 0.656 69 A CB -0.239 18.714 19.000 -0.078 0.000 0.800 69 A HN 0.504 nan 8.150 nan 0.000 0.453 70 Q N -0.234 119.474 119.800 -0.153 0.000 2.246 70 Q HA 0.065 4.403 4.340 -0.004 0.000 0.202 70 Q C -0.595 175.359 176.000 -0.076 0.000 0.883 70 Q CA 0.215 55.960 55.803 -0.097 0.000 0.952 70 Q CB 0.125 28.797 28.738 -0.110 0.000 1.078 70 Q HN 0.640 nan 8.270 nan 0.000 0.493 71 D N -0.156 120.199 120.400 -0.076 0.000 2.911 71 D HA -0.244 4.394 4.640 -0.004 0.000 0.227 71 D C -0.683 175.674 176.300 0.096 0.000 1.164 71 D CA 0.554 54.585 54.000 0.051 0.000 0.782 71 D CB -1.355 39.538 40.800 0.155 0.000 1.094 71 D HN 0.378 nan 8.370 nan 0.000 0.425 72 Y N -3.414 116.883 120.300 -0.006 0.000 3.491 72 Y HA -0.279 4.270 4.550 -0.003 0.000 0.215 72 Y C 0.130 175.993 175.900 -0.063 0.000 1.219 72 Y CA 0.636 58.717 58.100 -0.032 0.000 1.485 72 Y CB -1.568 36.880 38.460 -0.020 0.000 1.450 72 Y HN 0.123 nan 8.280 nan 0.000 0.603 73 V N 0.347 120.236 119.914 -0.041 0.000 2.525 73 V HA 0.218 4.336 4.120 -0.004 0.000 0.299 73 V C 0.214 176.250 176.094 -0.097 0.000 1.034 73 V CA -1.829 60.383 62.300 -0.147 0.000 0.863 73 V CB 1.976 33.476 31.823 -0.538 0.000 0.999 73 V HN 0.152 nan 8.190 nan 0.000 0.423 74 K N 3.800 124.173 120.400 -0.046 0.000 2.453 74 K HA 0.352 4.670 4.320 -0.004 0.000 0.280 74 K C 0.563 177.150 176.600 -0.021 0.000 1.045 74 K CA 0.150 56.422 56.287 -0.025 0.000 1.059 74 K CB 0.493 32.988 32.500 -0.009 0.000 0.901 74 K HN 0.930 nan 8.250 nan 0.000 0.475 75 A N 3.972 126.786 122.820 -0.010 0.000 2.566 75 A HA 0.269 4.587 4.320 -0.004 0.000 0.245 75 A C 1.137 178.734 177.584 0.021 0.000 1.056 75 A CA 0.646 52.691 52.037 0.013 0.000 0.757 75 A CB -0.629 18.377 19.000 0.010 0.000 0.979 75 A HN 1.201 nan 8.150 nan 0.000 0.508 76 G N 2.317 111.142 108.800 0.040 0.000 2.273 76 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.280 76 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.280 76 G C -0.024 174.894 174.900 0.031 0.000 1.047 76 G CA 0.403 45.526 45.100 0.038 0.000 0.869 76 G HN 1.100 nan 8.290 nan 0.000 0.502 77 D N 0.458 120.877 120.400 0.031 0.000 2.358 77 D HA 0.317 4.955 4.640 -0.004 0.000 0.258 77 D C 2.030 178.352 176.300 0.036 0.000 1.223 77 D CA 0.562 54.577 54.000 0.025 0.000 0.886 77 D CB 0.648 41.458 40.800 0.017 0.000 1.120 77 D HN 0.318 nan 8.370 nan 0.000 0.482 78 T N 1.557 116.129 114.554 0.029 0.000 3.072 78 T HA -0.054 4.294 4.350 -0.004 0.000 0.266 78 T C 1.493 176.215 174.700 0.036 0.000 1.127 78 T CA 0.603 62.722 62.100 0.032 0.000 1.107 78 T CB 0.033 68.916 68.868 0.024 0.000 0.910 78 T HN 0.368 nan 8.240 nan 0.000 0.513 79 R N 1.199 121.722 120.500 0.037 0.000 2.297 79 R HA 0.250 4.588 4.340 -0.004 0.000 0.197 79 R C 0.625 176.965 176.300 0.066 0.000 0.943 79 R CA 0.100 56.228 56.100 0.046 0.000 1.038 79 R CB 0.119 30.440 30.300 0.036 0.000 0.957 79 R HN 0.507 nan 8.270 nan 0.000 0.484 80 V N -1.009 118.943 119.914 0.063 0.000 2.364 80 V HA 0.278 4.396 4.120 -0.004 0.000 0.272 80 V C 1.068 177.189 176.094 0.045 0.000 1.036 80 V CA -0.463 61.877 62.300 0.068 0.000 0.880 80 V CB 1.050 32.918 31.823 0.076 0.000 0.991 80 V HN 0.058 nan 8.190 nan 0.000 0.460 81 I N 3.719 124.285 120.570 -0.007 0.000 2.286 81 I HA 0.324 4.492 4.170 -0.004 0.000 0.245 81 I C 1.247 177.302 176.117 -0.103 0.000 1.104 81 I CA 1.598 62.845 61.300 -0.089 0.000 1.397 81 I CB 0.004 37.865 38.000 -0.230 0.000 1.072 81 I HN 0.905 nan 8.210 nan 0.000 0.417 82 A N -0.143 122.617 122.820 -0.101 0.000 2.605 82 A HA 0.664 4.982 4.320 -0.004 0.000 0.294 82 A C -1.379 176.226 177.584 0.035 0.000 1.062 82 A CA -0.462 51.545 52.037 -0.050 0.000 0.682 82 A CB 0.964 19.908 19.000 -0.094 0.000 1.278 82 A HN 0.474 nan 8.150 nan 0.000 0.410 83 H N -1.436 117.620 119.070 -0.024 0.000 3.068 83 H HA 0.766 5.319 4.556 -0.004 0.000 0.342 83 H C -0.288 175.048 175.328 0.014 0.000 1.284 83 H CA -0.039 55.996 56.048 -0.022 0.000 1.181 83 H CB 0.851 30.600 29.762 -0.023 0.000 1.898 83 H HN 0.989 nan 8.280 nan 0.000 0.540 84 T N -0.724 113.888 114.554 0.096 0.000 2.880 84 T HA 0.413 4.761 4.350 -0.004 0.000 0.279 84 T C 0.115 174.944 174.700 0.214 0.000 0.990 84 T CA -1.024 61.113 62.100 0.062 0.000 0.938 84 T CB 1.065 69.987 68.868 0.091 0.000 1.206 84 T HN 0.882 nan 8.240 nan 0.000 0.573 85 K N -0.059 120.431 120.400 0.150 0.000 2.098 85 K HA 0.511 4.829 4.320 -0.004 0.000 0.244 85 K C -0.699 176.024 176.600 0.206 0.000 1.014 85 K CA -0.884 55.515 56.287 0.187 0.000 0.917 85 K CB 0.749 33.321 32.500 0.119 0.000 1.072 85 K HN 0.363 nan 8.250 nan 0.000 0.477 86 V N 2.913 122.957 119.914 0.217 0.000 2.488 86 V HA 0.167 4.285 4.120 -0.004 0.000 0.277 86 V C 0.434 176.641 176.094 0.188 0.000 1.046 86 V CA -0.421 62.028 62.300 0.249 0.000 0.986 86 V CB 0.065 32.092 31.823 0.339 0.000 0.989 86 V HN 0.704 nan 8.190 nan 0.000 0.475 87 I N 2.343 123.030 120.570 0.195 0.000 2.693 87 I HA 0.986 5.154 4.170 -0.004 0.000 0.303 87 I C 0.443 176.637 176.117 0.128 0.000 1.025 87 I CA -0.602 60.790 61.300 0.154 0.000 1.086 87 I CB 2.094 40.199 38.000 0.175 0.000 1.268 87 I HN 0.572 nan 8.210 nan 0.000 0.440 88 G N 1.819 110.607 108.800 -0.020 0.000 2.705 88 G HA2 0.594 4.552 3.960 -0.004 0.000 0.299 88 G HA3 0.594 4.552 3.960 -0.004 0.000 0.299 88 G C -0.160 174.396 174.900 -0.574 0.000 1.315 88 G CA -0.803 44.144 45.100 -0.257 0.000 1.045 88 G HN 0.999 nan 8.290 nan 0.000 0.517 89 G N -1.961 106.332 108.800 -0.845 0.000 2.414 89 G HA2 0.486 4.444 3.960 -0.004 0.000 0.236 89 G HA3 0.486 4.444 3.960 -0.004 0.000 0.236 89 G C 1.245 176.018 174.900 -0.211 0.000 1.293 89 G CA 0.866 45.590 45.100 -0.627 0.000 0.869 89 G HN 1.996 nan 8.290 nan 0.000 0.556 90 G N 0.862 109.617 108.800 -0.075 0.000 2.179 90 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.260 90 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.260 90 G C 0.268 175.170 174.900 0.003 0.000 0.977 90 G CA 0.857 45.947 45.100 -0.018 0.000 0.641 90 G HN 0.807 nan 8.290 nan 0.000 0.533 91 E N -0.505 119.706 120.200 0.017 0.000 2.334 91 E HA 0.788 5.136 4.350 -0.004 0.000 0.256 91 E C 0.121 176.774 176.600 0.087 0.000 0.958 91 E CA -0.237 56.188 56.400 0.043 0.000 0.821 91 E CB 1.928 31.648 29.700 0.032 0.000 1.269 91 E HN 0.702 nan 8.360 nan 0.000 0.413 92 S N -0.046 115.702 115.700 0.080 0.000 2.611 92 S HA 0.599 5.067 4.470 -0.004 0.000 0.268 92 S C -1.665 172.986 174.600 0.084 0.000 1.156 92 S CA -0.975 57.281 58.200 0.093 0.000 0.817 92 S CB 2.202 65.444 63.200 0.069 0.000 1.122 92 S HN 0.510 nan 8.310 nan 0.000 0.466 93 D N -0.863 119.592 120.400 0.093 0.000 2.622 93 D HA 0.731 5.368 4.640 -0.004 0.000 0.255 93 D C -1.505 174.843 176.300 0.079 0.000 1.246 93 D CA -0.026 54.021 54.000 0.078 0.000 0.795 93 D CB 2.358 43.204 40.800 0.076 0.000 1.369 93 D HN 0.630 nan 8.370 nan 0.000 0.425 94 S N -0.078 115.652 115.700 0.050 0.000 2.570 94 S HA 0.780 5.248 4.470 -0.004 0.000 0.286 94 S C -1.525 173.044 174.600 -0.052 0.000 1.099 94 S CA -0.702 57.496 58.200 -0.002 0.000 0.913 94 S CB 2.007 65.243 63.200 0.059 0.000 1.085 94 S HN 0.379 nan 8.310 nan 0.000 0.480 95 V N 2.181 122.037 119.914 -0.097 0.000 2.733 95 V HA 0.665 4.783 4.120 -0.004 0.000 0.306 95 V C -1.130 174.938 176.094 -0.044 0.000 1.084 95 V CA -0.135 62.133 62.300 -0.054 0.000 0.905 95 V CB 2.250 34.055 31.823 -0.030 0.000 1.010 95 V HN 0.952 nan 8.190 nan 0.000 0.424 96 T N 7.598 122.135 114.554 -0.030 0.000 2.797 96 T HA 0.742 5.090 4.350 -0.004 0.000 0.279 96 T C -0.783 173.954 174.700 0.062 0.000 0.991 96 T CA -0.124 61.936 62.100 -0.067 0.000 0.979 96 T CB 0.962 69.765 68.868 -0.109 0.000 0.943 96 T HN 0.668 nan 8.240 nan 0.000 0.444 97 F N -0.388 119.551 119.950 -0.018 0.000 2.620 97 F HA 0.643 5.168 4.527 -0.003 0.000 0.320 97 F C -0.540 175.263 175.800 0.005 0.000 1.069 97 F CA -1.414 56.580 58.000 -0.009 0.000 0.953 97 F CB 1.086 40.078 39.000 -0.013 0.000 1.322 97 F HN 0.268 nan 8.300 nan 0.000 0.479 98 D N 1.613 122.127 120.400 0.190 0.000 2.348 98 D HA 0.157 4.795 4.640 -0.004 0.000 0.253 98 D C 1.128 177.519 176.300 0.152 0.000 1.161 98 D CA 0.162 54.213 54.000 0.085 0.000 0.876 98 D CB 2.173 43.025 40.800 0.087 0.000 1.160 98 D HN 0.521 nan 8.370 nan 0.000 0.459 99 V N 3.079 122.998 119.914 0.008 0.000 2.759 99 V HA -0.228 3.890 4.120 -0.004 0.000 0.256 99 V C 2.362 178.487 176.094 0.052 0.000 1.080 99 V CA 1.715 64.033 62.300 0.030 0.000 1.101 99 V CB -0.458 31.334 31.823 -0.052 0.000 0.698 99 V HN 0.592 nan 8.190 nan 0.000 0.477 100 S N -0.038 115.689 115.700 0.045 0.000 2.469 100 S HA -0.155 4.313 4.470 -0.004 0.000 0.238 100 S C 1.668 176.298 174.600 0.050 0.000 0.998 100 S CA 0.864 59.087 58.200 0.040 0.000 0.957 100 S CB -0.418 62.802 63.200 0.032 0.000 0.764 100 S HN 0.636 nan 8.310 nan 0.000 0.514 101 K N 0.327 120.769 120.400 0.070 0.000 2.525 101 K HA 0.210 4.528 4.320 -0.004 0.000 0.192 101 K C -0.253 176.343 176.600 -0.006 0.000 1.029 101 K CA 0.220 56.538 56.287 0.051 0.000 1.029 101 K CB -0.003 32.534 32.500 0.062 0.000 0.814 101 K HN 0.377 nan 8.250 nan 0.000 0.503 102 I N 0.660 121.213 120.570 -0.028 0.000 2.530 102 I HA 0.341 4.508 4.170 -0.004 0.000 0.297 102 I C -0.270 175.871 176.117 0.041 0.000 1.011 102 I CA -1.113 60.092 61.300 -0.159 0.000 1.107 102 I CB 1.594 39.446 38.000 -0.248 0.000 1.285 102 I HN -0.159 nan 8.210 nan 0.000 0.436 103 A N 4.037 126.980 122.820 0.205 0.000 2.365 103 A HA 0.861 5.179 4.320 -0.004 0.000 0.318 103 A C -0.168 177.526 177.584 0.183 0.000 1.091 103 A CA -0.642 51.501 52.037 0.177 0.000 0.763 103 A CB 1.413 20.515 19.000 0.171 0.000 1.248 103 A HN 0.820 nan 8.150 nan 0.000 0.442 104 A N 0.522 123.403 122.820 0.102 0.000 2.462 104 A HA 0.511 4.829 4.320 -0.004 0.000 0.243 104 A C 1.578 179.206 177.584 0.073 0.000 1.076 104 A CA 0.855 52.940 52.037 0.079 0.000 0.773 104 A CB -0.489 18.539 19.000 0.047 0.000 1.010 104 A HN 2.778 nan 8.150 nan 0.000 0.493 105 G N 0.488 109.326 108.800 0.064 0.000 2.304 105 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.252 105 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.252 105 G C 0.349 175.260 174.900 0.019 0.000 1.014 105 G CA 0.519 45.641 45.100 0.036 0.000 0.619 105 G HN 0.840 nan 8.290 nan 0.000 0.525 106 E N 0.910 121.133 120.200 0.038 0.000 2.373 106 E HA 0.326 4.674 4.350 -0.004 0.000 0.263 106 E C -0.057 176.448 176.600 -0.159 0.000 1.073 106 E CA -0.211 56.134 56.400 -0.092 0.000 0.894 106 E CB 0.413 30.041 29.700 -0.120 0.000 1.008 106 E HN 0.476 nan 8.360 nan 0.000 0.420 107 N N 1.525 120.022 118.700 -0.338 0.000 2.424 107 N HA 0.243 4.981 4.740 -0.004 0.000 0.271 107 N C -1.434 173.807 175.510 -0.449 0.000 0.985 107 N CA -0.272 52.634 53.050 -0.240 0.000 0.921 107 N CB 0.777 39.186 38.487 -0.129 0.000 1.149 107 N HN 0.247 nan 8.380 nan 0.000 0.492 108 Y N 0.743 121.057 120.300 0.024 0.000 2.429 108 Y HA 0.706 5.255 4.550 -0.000 0.000 0.342 108 Y C -0.079 175.863 175.900 0.070 0.000 1.004 108 Y CA -1.131 56.993 58.100 0.040 0.000 1.075 108 Y CB 1.820 40.294 38.460 0.024 0.000 1.214 108 Y HN 0.401 nan 8.280 nan 0.000 0.455 109 A N 2.487 125.457 122.820 0.249 0.000 2.355 109 A HA 0.743 5.061 4.320 -0.004 0.000 0.317 109 A C -1.812 175.998 177.584 0.377 0.000 1.094 109 A CA -0.744 51.426 52.037 0.221 0.000 0.764 109 A CB 0.340 19.445 19.000 0.175 0.000 1.230 109 A HN 0.710 nan 8.150 nan 0.000 0.448 110 Y N 0.437 120.905 120.300 0.280 0.000 2.377 110 Y HA 0.832 5.383 4.550 0.001 0.000 0.339 110 Y C -0.773 175.342 175.900 0.358 0.000 1.011 110 Y CA -1.960 56.232 58.100 0.154 0.000 1.093 110 Y CB 0.796 39.253 38.460 -0.005 0.000 1.201 110 Y HN 0.744 nan 8.280 nan 0.000 0.455 111 F N 0.659 120.846 119.950 0.396 0.000 2.741 111 F HA 0.630 5.156 4.527 -0.002 0.000 0.313 111 F C -1.537 174.532 175.800 0.449 0.000 1.153 111 F CA -2.173 56.090 58.000 0.438 0.000 0.931 111 F CB 0.575 39.745 39.000 0.284 0.000 1.335 111 F HN 0.781 nan 8.300 nan 0.000 0.460 112 C N 2.047 121.648 119.300 0.501 0.000 2.285 112 C HA 0.608 5.066 4.460 -0.004 0.000 0.335 112 C C 1.326 176.608 174.990 0.487 0.000 1.267 112 C CA 0.386 59.642 59.018 0.397 0.000 1.762 112 C CB -0.100 27.845 27.740 0.342 0.000 2.365 112 C HN 0.953 nan 8.230 nan 0.000 0.527 113 S N 4.425 120.337 115.700 0.354 0.000 2.605 113 S HA 0.121 4.588 4.470 -0.004 0.000 0.217 113 S C 0.156 174.843 174.600 0.144 0.000 0.958 113 S CA -0.317 58.088 58.200 0.342 0.000 0.919 113 S CB -0.356 63.010 63.200 0.277 0.000 0.780 113 S HN 0.788 nan 8.310 nan 0.000 0.507 114 F N 4.975 124.873 119.950 -0.087 0.000 2.578 114 F HA 0.286 4.810 4.527 -0.005 0.000 0.376 114 F C -2.145 173.324 175.800 -0.552 0.000 1.085 114 F CA -2.373 55.313 58.000 -0.524 0.000 1.260 114 F CB 0.182 38.856 39.000 -0.543 0.000 1.095 114 F HN 0.025 nan 8.300 nan 0.000 0.573 115 P HA -0.066 nan 4.420 nan 0.000 0.255 115 P C 0.670 177.909 177.300 -0.101 0.000 1.141 115 P CA 1.738 64.538 63.100 -0.500 0.000 0.767 115 P CB -0.149 31.146 31.700 -0.674 0.000 0.726 116 G N 2.752 111.593 108.800 0.069 0.000 2.245 116 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.264 116 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.264 116 G C 1.032 176.006 174.900 0.123 0.000 0.985 116 G CA 0.518 45.666 45.100 0.080 0.000 0.625 116 G HN 0.707 nan 8.290 nan 0.000 0.536 117 H N -0.662 118.458 119.070 0.083 0.000 2.462 117 H HA -0.030 4.523 4.556 -0.004 0.000 0.292 117 H C 2.484 177.829 175.328 0.029 0.000 1.049 117 H CA 0.872 56.960 56.048 0.066 0.000 1.334 117 H CB -0.117 29.762 29.762 0.195 0.000 1.404 117 H HN 0.810 nan 8.280 nan 0.000 0.544 118 W N 1.616 123.039 121.300 0.206 0.000 2.331 118 W HA -0.125 4.529 4.660 -0.010 0.000 0.291 118 W C 1.779 178.321 176.519 0.039 0.000 1.214 118 W CA 0.875 58.308 57.345 0.146 0.000 1.228 118 W CB -0.741 28.767 29.460 0.079 0.000 1.135 118 W HN 0.052 nan 8.180 nan 0.000 0.537 119 A N 0.721 123.015 122.820 -0.877 0.000 2.121 119 A HA -0.018 4.300 4.320 -0.004 0.000 0.218 119 A C 2.126 179.501 177.584 -0.349 0.000 1.154 119 A CA 1.719 53.232 52.037 -0.875 0.000 0.679 119 A CB -0.475 17.876 19.000 -1.082 0.000 0.795 119 A HN 0.448 nan 8.150 nan 0.000 0.458 120 M N -2.275 117.183 119.600 -0.238 0.000 2.329 120 M HA 0.339 4.817 4.480 -0.004 0.000 0.281 120 M C -0.175 176.031 176.300 -0.156 0.000 1.088 120 M CA 0.305 55.498 55.300 -0.177 0.000 1.108 120 M CB 0.612 33.092 32.600 -0.201 0.000 1.657 120 M HN 0.207 nan 8.290 nan 0.000 0.579 121 M N 1.672 121.185 119.600 -0.146 0.000 2.060 121 M HA 0.373 4.851 4.480 -0.004 0.000 0.342 121 M C -0.675 175.646 176.300 0.034 0.000 1.031 121 M CA -0.005 55.119 55.300 -0.293 0.000 0.981 121 M CB 0.922 33.153 32.600 -0.615 0.000 1.376 121 M HN -0.103 nan 8.290 nan 0.000 0.397 122 K N 1.437 121.934 120.400 0.161 0.000 2.568 122 K HA 0.813 5.131 4.320 -0.004 0.000 0.273 122 K C -1.456 175.131 176.600 -0.021 0.000 0.951 122 K CA -0.472 55.946 56.287 0.217 0.000 0.854 122 K CB 2.982 35.585 32.500 0.172 0.000 1.424 122 K HN 0.750 nan 8.250 nan 0.000 0.427 123 G N 0.417 108.902 108.800 -0.526 0.000 2.708 123 G HA2 0.508 4.465 3.960 -0.004 0.000 0.289 123 G HA3 0.508 4.465 3.960 -0.004 0.000 0.289 123 G C -1.468 173.001 174.900 -0.719 0.000 1.416 123 G CA -0.353 44.254 45.100 -0.822 0.000 0.829 123 G HN 0.345 nan 8.290 nan 0.000 0.480 124 T N 0.456 114.854 114.554 -0.260 0.000 2.823 124 T HA 0.600 4.947 4.350 -0.004 0.000 0.279 124 T C -0.618 174.220 174.700 0.230 0.000 0.998 124 T CA -0.225 61.880 62.100 0.009 0.000 0.994 124 T CB 1.433 70.324 68.868 0.037 0.000 0.960 124 T HN 0.510 nan 8.240 nan 0.000 0.448 125 L N 3.953 125.344 121.223 0.280 0.000 2.362 125 L HA 0.808 5.146 4.340 -0.004 0.000 0.271 125 L C -0.951 176.036 176.870 0.195 0.000 1.002 125 L CA -0.590 54.396 54.840 0.244 0.000 0.818 125 L CB 1.150 43.349 42.059 0.233 0.000 1.298 125 L HN 0.662 nan 8.230 nan 0.000 0.420 126 K N 3.756 124.215 120.400 0.098 0.000 2.575 126 K HA 0.365 4.683 4.320 -0.004 0.000 0.279 126 K C -2.057 174.547 176.600 0.007 0.000 0.969 126 K CA -0.972 55.382 56.287 0.111 0.000 0.868 126 K CB 1.961 34.533 32.500 0.120 0.000 1.457 126 K HN 0.519 nan 8.250 nan 0.000 0.426 127 L N 0.897 122.132 121.223 0.020 0.000 2.305 127 L HA 0.644 4.982 4.340 -0.004 0.000 0.281 127 L C -0.262 176.610 176.870 0.004 0.000 1.085 127 L CA 1.050 55.878 54.840 -0.020 0.000 0.813 127 L CB 1.118 43.177 42.059 0.000 0.000 1.157 127 L HN 0.916 nan 8.230 nan 0.000 0.436 128 G N 2.476 111.270 108.800 -0.010 0.000 2.657 128 G HA2 0.545 4.502 3.960 -0.004 0.000 0.303 128 G HA3 0.545 4.502 3.960 -0.004 0.000 0.303 128 G C -1.599 173.303 174.900 0.003 0.000 1.457 128 G CA -0.378 44.725 45.100 0.005 0.000 0.982 128 G HN 0.694 nan 8.290 nan 0.000 0.583 129 S N 0.000 115.705 115.700 0.008 0.000 2.498 129 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 129 S CA 0.000 58.206 58.200 0.010 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517