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 1azb_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 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 Q N 1.128 120.947 119.800 0.031 0.000 2.375 2 Q HA -0.067 4.270 4.340 -0.005 0.000 0.344 2 Q C 0.016 176.028 176.000 0.020 0.000 1.169 2 Q CA 1.262 57.068 55.803 0.006 0.000 1.035 2 Q CB -0.137 28.584 28.738 -0.028 0.000 1.222 2 Q HN 0.798 nan 8.270 nan 0.000 0.412 3 c N 4.613 123.188 118.600 -0.042 0.000 2.389 3 c HA 0.281 4.848 4.570 -0.005 0.000 0.416 3 c C -0.008 173.652 174.090 -0.717 0.000 1.304 3 c CA -0.271 56.001 56.329 -0.095 0.000 1.675 3 c CB -1.848 40.641 42.510 -0.035 0.000 1.989 3 c HN 0.613 nan 8.230 nan 0.000 0.591 4 E N 0.017 119.802 120.200 -0.691 0.000 2.413 4 E HA 0.767 5.114 4.350 -0.005 0.000 0.277 4 E C -0.989 175.276 176.600 -0.558 0.000 0.958 4 E CA -0.634 55.242 56.400 -0.873 0.000 0.779 4 E CB 2.079 31.563 29.700 -0.360 0.000 1.278 4 E HN 0.248 nan 8.360 nan 0.000 0.456 5 A N 0.845 123.359 122.820 -0.509 0.000 2.589 5 A HA 0.651 4.967 4.320 -0.005 0.000 0.296 5 A C -1.141 176.344 177.584 -0.165 0.000 1.062 5 A CA -0.654 51.270 52.037 -0.188 0.000 0.686 5 A CB 2.030 21.030 19.000 0.002 0.000 1.282 5 A HN 0.371 nan 8.150 nan 0.000 0.404 6 T N 2.018 116.536 114.554 -0.059 0.000 2.779 6 T HA 0.617 4.964 4.350 -0.005 0.000 0.280 6 T C -0.515 174.135 174.700 -0.083 0.000 0.987 6 T CA -0.041 62.037 62.100 -0.036 0.000 0.966 6 T CB 0.729 69.599 68.868 0.003 0.000 0.933 6 T HN 0.630 nan 8.240 nan 0.000 0.442 7 I N 2.404 122.899 120.570 -0.126 0.000 2.608 7 I HA 0.492 4.659 4.170 -0.005 0.000 0.295 7 I C -0.827 175.292 176.117 0.003 0.000 1.049 7 I CA -0.803 60.435 61.300 -0.104 0.000 1.063 7 I CB 1.904 39.740 38.000 -0.273 0.000 1.248 7 I HN 0.578 nan 8.210 nan 0.000 0.424 8 E N 4.935 125.178 120.200 0.072 0.000 2.191 8 E HA 0.467 4.814 4.350 -0.005 0.000 0.274 8 E C -1.112 175.590 176.600 0.169 0.000 0.948 8 E CA -0.747 55.720 56.400 0.111 0.000 0.802 8 E CB 1.879 31.628 29.700 0.082 0.000 1.137 8 E HN 0.609 nan 8.360 nan 0.000 0.397 9 S N 2.105 117.864 115.700 0.097 0.000 2.536 9 S HA 0.633 5.100 4.470 -0.005 0.000 0.298 9 S C -0.482 174.041 174.600 -0.129 0.000 1.083 9 S CA -1.030 57.106 58.200 -0.107 0.000 0.995 9 S CB 1.407 64.423 63.200 -0.306 0.000 1.058 9 S HN 0.638 nan 8.310 nan 0.000 0.488 10 N N -0.221 118.384 118.700 -0.158 0.000 3.229 10 N HA 0.412 5.148 4.740 -0.005 0.000 0.315 10 N C -0.795 174.787 175.510 0.120 0.000 1.520 10 N CA -0.859 52.202 53.050 0.018 0.000 0.769 10 N CB -0.284 38.226 38.487 0.037 0.000 1.766 10 N HN 0.373 nan 8.380 nan 0.000 0.618 11 D N -0.772 119.719 120.400 0.151 0.000 2.363 11 D HA 0.169 4.806 4.640 -0.005 0.000 0.226 11 D C 0.743 177.070 176.300 0.044 0.000 1.020 11 D CA 0.582 54.661 54.000 0.131 0.000 0.892 11 D CB -0.157 40.706 40.800 0.105 0.000 0.900 11 D HN 0.638 nan 8.370 nan 0.000 0.531 12 A N -0.231 122.595 122.820 0.009 0.000 2.308 12 A HA 0.233 4.550 4.320 -0.005 0.000 0.217 12 A C 1.113 178.640 177.584 -0.095 0.000 1.216 12 A CA -0.157 51.858 52.037 -0.036 0.000 0.864 12 A CB -0.306 18.677 19.000 -0.027 0.000 0.902 12 A HN 0.173 nan 8.150 nan 0.000 0.499 13 M N -0.685 118.841 119.600 -0.123 0.000 2.417 13 M HA -0.193 4.284 4.480 -0.005 0.000 0.205 13 M C -0.884 175.234 176.300 -0.303 0.000 0.452 13 M CA 0.720 55.861 55.300 -0.265 0.000 0.512 13 M CB -1.370 31.043 32.600 -0.311 0.000 1.774 13 M HN 0.648 nan 8.290 nan 0.000 0.874 14 Q N -0.592 119.034 119.800 -0.289 0.000 2.456 14 Q HA 0.617 4.954 4.340 -0.005 0.000 0.283 14 Q C -1.474 174.395 176.000 -0.218 0.000 1.084 14 Q CA -0.824 54.847 55.803 -0.219 0.000 0.801 14 Q CB 2.047 30.736 28.738 -0.081 0.000 1.434 14 Q HN 0.285 nan 8.270 nan 0.000 0.419 15 Y N 1.053 121.334 120.300 -0.033 0.000 2.488 15 Y HA 0.172 4.714 4.550 -0.014 0.000 0.325 15 Y C 1.100 177.030 175.900 0.050 0.000 1.204 15 Y CA -0.963 57.154 58.100 0.029 0.000 1.229 15 Y CB 0.891 39.453 38.460 0.171 0.000 1.274 15 Y HN 0.714 nan 8.280 nan 0.000 0.493 16 N N 0.456 119.307 118.700 0.252 0.000 2.299 16 N HA 0.061 4.797 4.740 -0.005 0.000 0.187 16 N C -0.709 174.894 175.510 0.156 0.000 1.099 16 N CA 0.543 53.686 53.050 0.155 0.000 0.867 16 N CB 0.325 38.874 38.487 0.103 0.000 0.974 16 N HN 0.463 nan 8.380 nan 0.000 0.477 17 L N 0.779 122.122 121.223 0.200 0.000 2.362 17 L HA 0.412 4.749 4.340 -0.005 0.000 0.275 17 L C 0.608 177.655 176.870 0.296 0.000 0.998 17 L CA -0.727 54.230 54.840 0.196 0.000 0.820 17 L CB 2.186 44.337 42.059 0.154 0.000 1.270 17 L HN -0.124 nan 8.230 nan 0.000 0.415 18 K N 1.450 121.987 120.400 0.229 0.000 2.354 18 K HA 0.157 4.474 4.320 -0.005 0.000 0.194 18 K C -0.094 176.611 176.600 0.175 0.000 1.038 18 K CA 0.257 56.656 56.287 0.187 0.000 1.052 18 K CB 0.605 33.170 32.500 0.109 0.000 0.861 18 K HN 0.717 nan 8.250 nan 0.000 0.535 19 E N 0.562 120.912 120.200 0.251 0.000 2.366 19 E HA 0.556 4.903 4.350 -0.005 0.000 0.278 19 E C -1.001 175.772 176.600 0.288 0.000 0.923 19 E CA -0.742 55.816 56.400 0.264 0.000 0.761 19 E CB 1.883 31.673 29.700 0.150 0.000 1.231 19 E HN -0.172 nan 8.360 nan 0.000 0.443 20 M N 1.730 121.521 119.600 0.319 0.000 2.457 20 M HA 0.492 4.969 4.480 -0.005 0.000 0.300 20 M C -1.243 175.133 176.300 0.127 0.000 1.141 20 M CA -1.244 54.181 55.300 0.209 0.000 0.901 20 M CB 2.566 35.287 32.600 0.202 0.000 1.687 20 M HN 0.375 nan 8.290 nan 0.000 0.449 21 V N 2.905 122.857 119.914 0.063 0.000 2.495 21 V HA 0.476 4.593 4.120 -0.005 0.000 0.298 21 V C -0.362 175.651 176.094 -0.135 0.000 1.031 21 V CA -0.845 61.452 62.300 -0.004 0.000 0.871 21 V CB 1.990 33.832 31.823 0.032 0.000 0.988 21 V HN 0.647 nan 8.190 nan 0.000 0.432 22 V N 3.500 123.252 119.914 -0.270 0.000 2.383 22 V HA 0.252 4.369 4.120 -0.005 0.000 0.275 22 V C 0.084 176.087 176.094 -0.151 0.000 1.036 22 V CA -0.411 61.593 62.300 -0.494 0.000 0.889 22 V CB 1.570 33.006 31.823 -0.645 0.000 0.985 22 V HN 1.017 nan 8.190 nan 0.000 0.459 23 D N 3.569 123.956 120.400 -0.021 0.000 2.414 23 D HA 0.105 4.741 4.640 -0.005 0.000 0.242 23 D C 1.162 177.464 176.300 0.004 0.000 1.129 23 D CA -0.020 53.989 54.000 0.015 0.000 0.885 23 D CB 0.895 41.725 40.800 0.051 0.000 1.198 23 D HN 0.466 nan 8.370 nan 0.000 0.437 24 K N 1.010 121.414 120.400 0.006 0.000 2.442 24 K HA -0.111 4.206 4.320 -0.005 0.000 0.198 24 K C 1.678 178.284 176.600 0.011 0.000 1.044 24 K CA 0.979 57.270 56.287 0.007 0.000 0.948 24 K CB -0.039 32.468 32.500 0.011 0.000 0.762 24 K HN 0.474 nan 8.250 nan 0.000 0.472 25 S N -0.247 115.462 115.700 0.015 0.000 2.527 25 S HA -0.012 4.455 4.470 -0.005 0.000 0.222 25 S C 0.895 175.503 174.600 0.014 0.000 0.985 25 S CA -0.276 57.933 58.200 0.014 0.000 0.921 25 S CB -0.325 62.884 63.200 0.015 0.000 0.772 25 S HN 0.132 nan 8.310 nan 0.000 0.529 26 c N 2.498 121.111 118.600 0.021 0.000 2.527 26 c HA 0.541 5.108 4.570 -0.005 0.000 0.396 26 c C 1.554 175.646 174.090 0.003 0.000 1.289 26 c CA -0.508 55.835 56.329 0.024 0.000 2.047 26 c CB 0.985 43.539 42.510 0.074 0.000 2.568 26 c HN 0.583 nan 8.230 nan 0.000 0.573 27 K N 1.225 121.619 120.400 -0.010 0.000 2.276 27 K HA 0.112 4.428 4.320 -0.005 0.000 0.198 27 K C 0.500 177.076 176.600 -0.041 0.000 1.052 27 K CA 1.280 57.557 56.287 -0.017 0.000 0.984 27 K CB 0.176 32.668 32.500 -0.014 0.000 0.836 27 K HN 0.805 nan 8.250 nan 0.000 0.490 28 Q N -0.475 119.285 119.800 -0.066 0.000 2.342 28 Q HA 0.380 4.717 4.340 -0.005 0.000 0.267 28 Q C -1.546 174.361 176.000 -0.155 0.000 1.038 28 Q CA -0.907 54.815 55.803 -0.135 0.000 0.832 28 Q CB 1.925 30.587 28.738 -0.126 0.000 1.323 28 Q HN 0.063 nan 8.270 nan 0.000 0.448 29 F N 0.505 120.101 119.950 -0.590 0.000 2.556 29 F HA 0.457 4.981 4.527 -0.006 0.000 0.314 29 F C -0.909 174.503 175.800 -0.646 0.000 1.106 29 F CA -0.301 57.324 58.000 -0.625 0.000 0.911 29 F CB 2.143 40.687 39.000 -0.760 0.000 1.190 29 F HN 0.314 nan 8.300 nan 0.000 0.448 30 T N 5.184 119.155 114.554 -0.972 0.000 2.807 30 T HA 0.578 4.924 4.350 -0.005 0.000 0.279 30 T C -1.110 173.035 174.700 -0.926 0.000 0.993 30 T CA -0.531 61.118 62.100 -0.751 0.000 0.970 30 T CB 1.536 70.019 68.868 -0.641 0.000 0.950 30 T HN 0.318 nan 8.240 nan 0.000 0.441 31 V N 4.842 124.337 119.914 -0.699 0.000 2.398 31 V HA 0.351 4.468 4.120 -0.005 0.000 0.286 31 V C -0.389 175.240 176.094 -0.776 0.000 1.026 31 V CA -0.896 60.933 62.300 -0.785 0.000 0.868 31 V CB 1.153 32.338 31.823 -1.064 0.000 0.982 31 V HN 0.828 nan 8.190 nan 0.000 0.443 32 H N 5.049 123.904 119.070 -0.358 0.000 2.597 32 H HA 0.417 4.969 4.556 -0.006 0.000 0.303 32 H C -0.488 174.707 175.328 -0.222 0.000 1.057 32 H CA -0.573 55.333 56.048 -0.236 0.000 1.261 32 H CB 1.893 31.547 29.762 -0.181 0.000 1.397 32 H HN 0.442 nan 8.280 nan 0.000 0.461 33 L N 3.716 124.900 121.223 -0.064 0.000 2.289 33 L HA 0.347 4.684 4.340 -0.005 0.000 0.285 33 L C -0.445 176.472 176.870 0.078 0.000 1.049 33 L CA -0.276 54.556 54.840 -0.013 0.000 0.804 33 L CB 0.680 42.770 42.059 0.051 0.000 1.195 33 L HN 0.409 nan 8.230 nan 0.000 0.428 34 K N 3.406 123.864 120.400 0.097 0.000 2.270 34 K HA 0.382 4.698 4.320 -0.005 0.000 0.255 34 K C -1.260 175.459 176.600 0.198 0.000 0.936 34 K CA -0.851 55.512 56.287 0.127 0.000 0.809 34 K CB 1.351 33.903 32.500 0.085 0.000 1.131 34 K HN 0.503 nan 8.250 nan 0.000 0.427 35 H N 3.097 122.238 119.070 0.119 0.000 2.685 35 H HA 0.134 4.690 4.556 -0.001 0.000 0.286 35 H C 0.239 175.623 175.328 0.094 0.000 1.102 35 H CA -0.620 55.517 56.048 0.148 0.000 1.254 35 H CB 0.681 30.527 29.762 0.141 0.000 1.397 35 H HN 0.463 nan 8.280 nan 0.000 0.473 36 V N 2.770 122.894 119.914 0.351 0.000 3.633 36 V HA 0.412 4.528 4.120 -0.005 0.000 0.283 36 V C 1.095 177.324 176.094 0.224 0.000 1.305 36 V CA 0.381 62.810 62.300 0.215 0.000 1.153 36 V CB -0.238 31.661 31.823 0.125 0.000 0.950 36 V HN 0.571 nan 8.190 nan 0.000 0.432 37 G N 1.316 110.364 108.800 0.414 0.000 2.531 37 G HA2 0.485 4.442 3.960 -0.005 0.000 0.281 37 G HA3 0.485 4.442 3.960 -0.005 0.000 0.281 37 G C 0.412 175.320 174.900 0.013 0.000 1.382 37 G CA -0.148 45.087 45.100 0.226 0.000 1.045 37 G HN 0.549 nan 8.290 nan 0.000 0.533 38 K N -1.559 118.830 120.400 -0.017 0.000 2.501 38 K HA 0.340 4.656 4.320 -0.005 0.000 0.204 38 K C 0.314 176.854 176.600 -0.099 0.000 1.067 38 K CA -0.300 55.943 56.287 -0.074 0.000 1.060 38 K CB 0.422 32.906 32.500 -0.028 0.000 0.873 38 K HN 0.280 nan 8.250 nan 0.000 0.540 39 M N 1.969 121.498 119.600 -0.119 0.000 2.288 39 M HA 0.370 4.847 4.480 -0.005 0.000 0.334 39 M C 0.180 176.382 176.300 -0.164 0.000 1.150 39 M CA -0.569 54.672 55.300 -0.098 0.000 1.118 39 M CB 1.542 34.120 32.600 -0.036 0.000 1.501 39 M HN 0.233 nan 8.290 nan 0.000 0.462 40 A N 2.063 124.826 122.820 -0.095 0.000 2.425 40 A HA 0.121 4.438 4.320 -0.005 0.000 0.242 40 A C 1.062 178.594 177.584 -0.087 0.000 1.077 40 A CA -0.287 51.702 52.037 -0.080 0.000 0.781 40 A CB 0.202 19.186 19.000 -0.025 0.000 1.020 40 A HN 0.997 nan 8.150 nan 0.000 0.494 41 K N 1.044 121.410 120.400 -0.057 0.000 2.211 41 K HA -0.143 4.174 4.320 -0.005 0.000 0.204 41 K C 1.179 177.825 176.600 0.076 0.000 1.047 41 K CA 1.827 58.098 56.287 -0.026 0.000 0.935 41 K CB -0.744 31.781 32.500 0.042 0.000 0.728 41 K HN 0.704 nan 8.250 nan 0.000 0.452 42 V N -1.976 118.015 119.914 0.129 0.000 3.041 42 V HA 0.126 4.242 4.120 -0.005 0.000 0.260 42 V C 2.048 178.310 176.094 0.281 0.000 1.105 42 V CA 1.197 63.646 62.300 0.249 0.000 1.125 42 V CB -0.065 31.858 31.823 0.166 0.000 0.730 42 V HN 0.381 nan 8.190 nan 0.000 0.479 43 A N -0.088 122.800 122.820 0.113 0.000 2.035 43 A HA 0.534 4.851 4.320 -0.005 0.000 0.208 43 A C 1.703 179.272 177.584 -0.026 0.000 1.206 43 A CA 1.036 53.133 52.037 0.101 0.000 0.773 43 A CB 0.065 19.094 19.000 0.048 0.000 0.878 43 A HN 0.652 nan 8.150 nan 0.000 0.469 44 M N 0.068 119.511 119.600 -0.262 0.000 4.145 44 M HA 0.404 4.881 4.480 -0.005 0.000 0.493 44 M C 0.108 175.979 176.300 -0.715 0.000 1.957 44 M CA -0.105 54.949 55.300 -0.411 0.000 0.584 44 M CB 0.435 32.956 32.600 -0.132 0.000 1.446 44 M HN 0.175 nan 8.290 nan 0.000 0.557 45 G N 0.336 108.430 108.800 -1.177 0.000 2.539 45 G HA2 0.514 4.471 3.960 -0.005 0.000 0.258 45 G HA3 0.514 4.471 3.960 -0.005 0.000 0.258 45 G C -0.984 173.522 174.900 -0.657 0.000 1.202 45 G CA -0.139 44.566 45.100 -0.660 0.000 0.851 45 G HN 0.624 nan 8.290 nan 0.000 0.556 46 H N -0.138 118.974 119.070 0.069 0.000 2.851 46 H HA 0.412 4.968 4.556 -0.001 0.000 0.372 46 H C -0.095 175.384 175.328 0.252 0.000 1.158 46 H CA -0.801 55.334 56.048 0.144 0.000 1.159 46 H CB 2.406 32.187 29.762 0.032 0.000 1.757 46 H HN 0.699 nan 8.280 nan 0.000 0.546 47 N N 0.192 119.167 118.700 0.459 0.000 3.229 47 N HA 0.303 5.039 4.740 -0.005 0.000 0.315 47 N C -1.606 174.212 175.510 0.514 0.000 1.520 47 N CA -0.945 52.359 53.050 0.423 0.000 0.769 47 N CB 1.900 40.607 38.487 0.366 0.000 1.766 47 N HN 0.659 nan 8.380 nan 0.000 0.618 48 W N 0.422 121.845 121.300 0.205 0.000 2.968 48 W HA 0.669 5.324 4.660 -0.008 0.000 0.337 48 W C -2.130 174.391 176.519 0.003 0.000 1.060 48 W CA -0.471 56.948 57.345 0.124 0.000 1.240 48 W CB 1.257 30.726 29.460 0.015 0.000 1.370 48 W HN 0.378 nan 8.180 nan 0.000 0.459 49 V N 7.100 126.655 119.914 -0.598 0.000 2.656 49 V HA 0.537 4.654 4.120 -0.005 0.000 0.307 49 V C -1.114 174.300 176.094 -1.133 0.000 1.051 49 V CA -1.013 60.839 62.300 -0.747 0.000 0.893 49 V CB 1.581 32.884 31.823 -0.867 0.000 0.999 49 V HN 0.423 nan 8.190 nan 0.000 0.426 50 L N 5.029 125.783 121.223 -0.783 0.000 2.325 50 L HA 0.901 5.238 4.340 -0.005 0.000 0.281 50 L C 0.058 176.787 176.870 -0.235 0.000 1.004 50 L CA 0.483 54.970 54.840 -0.589 0.000 0.823 50 L CB 1.778 43.423 42.059 -0.690 0.000 1.236 50 L HN 0.998 nan 8.230 nan 0.000 0.415 51 T N 0.870 115.416 114.554 -0.013 0.000 2.841 51 T HA 0.537 4.883 4.350 -0.005 0.000 0.296 51 T C -0.431 174.408 174.700 0.231 0.000 1.166 51 T CA -1.095 61.079 62.100 0.124 0.000 1.007 51 T CB 1.275 70.266 68.868 0.205 0.000 1.253 51 T HN 0.482 nan 8.240 nan 0.000 0.511 52 K N 0.831 121.345 120.400 0.190 0.000 2.258 52 K HA 0.146 4.462 4.320 -0.005 0.000 0.264 52 K C 1.259 177.863 176.600 0.007 0.000 1.007 52 K CA -0.240 56.093 56.287 0.077 0.000 0.941 52 K CB 0.756 33.251 32.500 -0.008 0.000 0.966 52 K HN 0.848 nan 8.250 nan 0.000 0.480 53 E N 1.587 121.739 120.200 -0.080 0.000 2.130 53 E HA -0.279 4.067 4.350 -0.005 0.000 0.196 53 E C 1.748 178.291 176.600 -0.095 0.000 0.998 53 E CA 1.720 58.074 56.400 -0.077 0.000 0.806 53 E CB 0.046 29.681 29.700 -0.108 0.000 0.738 53 E HN 0.704 nan 8.360 nan 0.000 0.459 54 A N 1.209 123.973 122.820 -0.093 0.000 1.883 54 A HA -0.219 4.097 4.320 -0.005 0.000 0.217 54 A C 1.708 179.228 177.584 -0.107 0.000 1.186 54 A CA 1.929 53.910 52.037 -0.094 0.000 0.624 54 A CB -0.488 18.466 19.000 -0.077 0.000 0.822 54 A HN 0.226 nan 8.150 nan 0.000 0.444 55 D N -0.593 119.760 120.400 -0.078 0.000 2.371 55 D HA -0.071 4.565 4.640 -0.005 0.000 0.221 55 D C 1.591 177.802 176.300 -0.147 0.000 0.986 55 D CA 0.801 54.755 54.000 -0.077 0.000 0.899 55 D CB -0.187 40.604 40.800 -0.015 0.000 0.902 55 D HN 0.642 nan 8.370 nan 0.000 0.530 56 K N 1.071 121.323 120.400 -0.247 0.000 2.015 56 K HA -0.279 4.037 4.320 -0.005 0.000 0.220 56 K C 1.893 178.046 176.600 -0.745 0.000 1.055 56 K CA 1.592 57.517 56.287 -0.604 0.000 0.951 56 K CB 0.016 32.142 32.500 -0.622 0.000 0.725 56 K HN 0.082 nan 8.250 nan 0.000 0.449 57 Q N -0.802 118.624 119.800 -0.623 0.000 2.061 57 Q HA -0.154 4.183 4.340 -0.005 0.000 0.204 57 Q C 2.209 177.925 176.000 -0.474 0.000 0.984 57 Q CA 1.721 57.117 55.803 -0.679 0.000 0.846 57 Q CB -0.303 28.099 28.738 -0.559 0.000 0.902 57 Q HN 0.633 nan 8.270 nan 0.000 0.421 58 G N -0.057 108.565 108.800 -0.297 0.000 2.404 58 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.215 58 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.215 58 G C 1.496 176.313 174.900 -0.138 0.000 1.174 58 G CA 0.768 45.759 45.100 -0.182 0.000 0.780 58 G HN 0.217 nan 8.290 nan 0.000 0.537 59 V N 1.511 121.359 119.914 -0.110 0.000 2.427 59 V HA -0.085 4.031 4.120 -0.005 0.000 0.248 59 V C 3.310 179.416 176.094 0.019 0.000 1.051 59 V CA 1.872 64.175 62.300 0.005 0.000 1.048 59 V CB -0.670 31.237 31.823 0.141 0.000 0.666 59 V HN 0.473 nan 8.190 nan 0.000 0.456 60 A N -0.528 122.222 122.820 -0.117 0.000 1.883 60 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 60 A C 2.412 179.934 177.584 -0.103 0.000 1.186 60 A CA 2.682 54.637 52.037 -0.136 0.000 0.624 60 A CB -1.005 17.592 19.000 -0.672 0.000 0.822 60 A HN 0.476 nan 8.150 nan 0.000 0.444 61 T N -0.055 114.396 114.554 -0.172 0.000 2.643 61 T HA -0.125 4.222 4.350 -0.005 0.000 0.264 61 T C 1.597 176.278 174.700 -0.032 0.000 1.045 61 T CA 1.718 63.763 62.100 -0.093 0.000 1.155 61 T CB -0.483 68.314 68.868 -0.118 0.000 0.863 61 T HN 0.476 nan 8.240 nan 0.000 0.420 62 D N 0.505 120.885 120.400 -0.033 0.000 2.178 62 D HA -0.013 4.623 4.640 -0.005 0.000 0.201 62 D C 2.210 178.523 176.300 0.022 0.000 0.980 62 D CA 1.097 55.093 54.000 -0.008 0.000 0.842 62 D CB -0.742 40.050 40.800 -0.014 0.000 0.948 62 D HN 0.467 nan 8.370 nan 0.000 0.472 63 G N 0.740 109.564 108.800 0.041 0.000 2.421 63 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.216 63 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.216 63 G C 1.568 176.575 174.900 0.178 0.000 1.171 63 G CA 0.825 45.980 45.100 0.092 0.000 0.775 63 G HN 0.250 nan 8.290 nan 0.000 0.543 64 M N 0.836 120.504 119.600 0.113 0.000 2.106 64 M HA -0.111 4.365 4.480 -0.005 0.000 0.259 64 M C 1.842 178.234 176.300 0.154 0.000 1.068 64 M CA 1.669 57.012 55.300 0.073 0.000 1.100 64 M CB -0.202 32.384 32.600 -0.024 0.000 1.351 64 M HN 0.113 nan 8.290 nan 0.000 0.404 65 N N 0.663 119.415 118.700 0.086 0.000 2.512 65 N HA 0.026 4.763 4.740 -0.005 0.000 0.183 65 N C 1.412 176.954 175.510 0.053 0.000 1.073 65 N CA 1.158 54.244 53.050 0.060 0.000 0.911 65 N CB -0.341 38.161 38.487 0.024 0.000 0.964 65 N HN 0.498 nan 8.380 nan 0.000 0.447 66 A N 0.114 122.973 122.820 0.065 0.000 2.072 66 A HA 0.430 4.747 4.320 -0.005 0.000 0.216 66 A C 1.090 178.620 177.584 -0.090 0.000 1.156 66 A CA 0.844 52.878 52.037 -0.006 0.000 0.701 66 A CB -0.406 18.582 19.000 -0.021 0.000 0.816 66 A HN 0.339 nan 8.150 nan 0.000 0.458 67 G N -2.073 106.651 108.800 -0.127 0.000 2.690 67 G HA2 -0.009 3.948 3.960 -0.005 0.000 0.686 67 G HA3 -0.009 3.948 3.960 -0.005 0.000 0.686 67 G C 0.226 174.521 174.900 -1.008 0.000 1.277 67 G CA -0.142 44.722 45.100 -0.392 0.000 0.799 67 G HN 1.025 nan 8.290 nan 0.000 0.613 68 L N 1.219 121.823 121.223 -1.030 0.000 2.083 68 L HA 0.242 4.579 4.340 -0.005 0.000 0.209 68 L C 3.002 179.649 176.870 -0.371 0.000 1.083 68 L CA 3.396 57.738 54.840 -0.829 0.000 0.752 68 L CB -0.691 41.194 42.059 -0.290 0.000 0.899 68 L HN 1.591 nan 8.230 nan 0.000 0.433 69 A N -1.548 121.128 122.820 -0.240 0.000 2.121 69 A HA -0.130 4.186 4.320 -0.005 0.000 0.218 69 A C 1.872 179.393 177.584 -0.106 0.000 1.154 69 A CA 1.146 53.109 52.037 -0.122 0.000 0.679 69 A CB -0.340 18.613 19.000 -0.079 0.000 0.795 69 A HN 0.583 nan 8.150 nan 0.000 0.458 70 Q N -0.172 119.529 119.800 -0.166 0.000 2.220 70 Q HA 0.078 4.414 4.340 -0.005 0.000 0.205 70 Q C -0.638 175.303 176.000 -0.097 0.000 0.865 70 Q CA 0.150 55.889 55.803 -0.106 0.000 0.960 70 Q CB 0.169 28.842 28.738 -0.108 0.000 1.097 70 Q HN 0.627 nan 8.270 nan 0.000 0.493 71 D N -0.013 120.321 120.400 -0.110 0.000 2.911 71 D HA -0.237 4.400 4.640 -0.005 0.000 0.227 71 D C -0.757 175.581 176.300 0.064 0.000 1.164 71 D CA 0.539 54.546 54.000 0.011 0.000 0.782 71 D CB -1.207 39.676 40.800 0.139 0.000 1.094 71 D HN 0.355 nan 8.370 nan 0.000 0.425 72 Y N -3.395 116.905 120.300 -0.000 0.000 3.589 72 Y HA -0.269 4.280 4.550 -0.002 0.000 0.218 72 Y C 0.012 175.880 175.900 -0.052 0.000 1.234 72 Y CA 0.584 58.668 58.100 -0.026 0.000 1.576 72 Y CB -1.609 36.842 38.460 -0.016 0.000 1.487 72 Y HN 0.112 nan 8.280 nan 0.000 0.616 73 V N 0.368 120.268 119.914 -0.023 0.000 2.569 73 V HA 0.208 4.325 4.120 -0.005 0.000 0.301 73 V C 0.191 176.225 176.094 -0.100 0.000 1.044 73 V CA -1.885 60.342 62.300 -0.121 0.000 0.874 73 V CB 2.016 33.587 31.823 -0.421 0.000 1.002 73 V HN 0.173 nan 8.190 nan 0.000 0.424 74 K N 3.969 124.338 120.400 -0.052 0.000 2.453 74 K HA 0.345 4.662 4.320 -0.005 0.000 0.280 74 K C 0.489 177.066 176.600 -0.040 0.000 1.045 74 K CA 0.137 56.403 56.287 -0.035 0.000 1.059 74 K CB 0.530 33.020 32.500 -0.017 0.000 0.901 74 K HN 0.918 nan 8.250 nan 0.000 0.475 75 A N 3.765 126.569 122.820 -0.026 0.000 2.540 75 A HA 0.309 4.626 4.320 -0.005 0.000 0.239 75 A C 1.244 178.832 177.584 0.007 0.000 1.061 75 A CA 0.561 52.595 52.037 -0.005 0.000 0.758 75 A CB -0.399 18.604 19.000 0.004 0.000 0.991 75 A HN 1.242 nan 8.150 nan 0.000 0.502 76 G N 1.678 110.493 108.800 0.025 0.000 2.187 76 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.261 76 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.261 76 G C 0.111 175.023 174.900 0.020 0.000 1.000 76 G CA 0.519 45.636 45.100 0.029 0.000 0.718 76 G HN 1.139 nan 8.290 nan 0.000 0.519 77 D N 0.638 121.045 120.400 0.011 0.000 2.472 77 D HA 0.265 4.901 4.640 -0.005 0.000 0.248 77 D C 2.008 178.318 176.300 0.017 0.000 1.174 77 D CA 0.838 54.841 54.000 0.006 0.000 0.883 77 D CB 0.622 41.417 40.800 -0.008 0.000 1.149 77 D HN 0.359 nan 8.370 nan 0.000 0.488 78 T N 1.459 116.022 114.554 0.015 0.000 3.067 78 T HA -0.016 4.331 4.350 -0.005 0.000 0.261 78 T C 1.553 176.265 174.700 0.020 0.000 1.110 78 T CA 0.325 62.436 62.100 0.019 0.000 1.113 78 T CB 0.016 68.894 68.868 0.017 0.000 0.917 78 T HN 0.385 nan 8.240 nan 0.000 0.499 79 R N 0.907 121.417 120.500 0.017 0.000 2.323 79 R HA 0.239 4.575 4.340 -0.005 0.000 0.198 79 R C -0.109 176.206 176.300 0.025 0.000 0.988 79 R CA 0.030 56.143 56.100 0.022 0.000 1.041 79 R CB -0.110 30.200 30.300 0.017 0.000 0.926 79 R HN 0.282 nan 8.270 nan 0.000 0.476 80 V N 1.581 121.505 119.914 0.018 0.000 2.350 80 V HA 0.116 4.232 4.120 -0.005 0.000 0.276 80 V C 1.282 177.371 176.094 -0.009 0.000 1.028 80 V CA -0.293 62.009 62.300 0.004 0.000 0.860 80 V CB 1.378 33.210 31.823 0.015 0.000 0.990 80 V HN 0.122 nan 8.190 nan 0.000 0.453 81 I N 3.651 124.175 120.570 -0.077 0.000 2.233 81 I HA 0.112 4.279 4.170 -0.005 0.000 0.243 81 I C 1.122 177.150 176.117 -0.148 0.000 1.093 81 I CA 1.610 62.823 61.300 -0.145 0.000 1.380 81 I CB 0.093 37.920 38.000 -0.288 0.000 1.067 81 I HN 0.725 nan 8.210 nan 0.000 0.413 82 A N -0.837 121.886 122.820 -0.161 0.000 2.612 82 A HA 0.702 5.019 4.320 -0.005 0.000 0.293 82 A C -1.418 176.223 177.584 0.095 0.000 1.075 82 A CA -0.463 51.554 52.037 -0.033 0.000 0.680 82 A CB 0.937 19.888 19.000 -0.081 0.000 1.279 82 A HN 0.472 nan 8.150 nan 0.000 0.411 83 H N -1.682 117.455 119.070 0.111 0.000 3.037 83 H HA 0.763 5.315 4.556 -0.006 0.000 0.336 83 H C -0.274 175.171 175.328 0.194 0.000 1.323 83 H CA -0.104 56.032 56.048 0.146 0.000 1.159 83 H CB 0.856 30.640 29.762 0.037 0.000 1.882 83 H HN 0.949 nan 8.280 nan 0.000 0.535 84 T N -0.846 113.874 114.554 0.276 0.000 2.880 84 T HA 0.455 4.802 4.350 -0.005 0.000 0.279 84 T C 0.116 175.001 174.700 0.309 0.000 0.990 84 T CA -1.175 61.037 62.100 0.188 0.000 0.938 84 T CB 1.066 70.067 68.868 0.222 0.000 1.206 84 T HN 0.616 nan 8.240 nan 0.000 0.573 85 K N -0.074 120.454 120.400 0.214 0.000 2.117 85 K HA 0.488 4.804 4.320 -0.005 0.000 0.240 85 K C -0.514 176.234 176.600 0.247 0.000 1.031 85 K CA -0.748 55.673 56.287 0.223 0.000 0.909 85 K CB 0.887 33.476 32.500 0.148 0.000 1.097 85 K HN 0.339 nan 8.250 nan 0.000 0.492 86 V N 3.185 123.240 119.914 0.234 0.000 2.461 86 V HA 0.200 4.317 4.120 -0.005 0.000 0.275 86 V C 0.291 176.512 176.094 0.211 0.000 1.047 86 V CA -0.277 62.186 62.300 0.271 0.000 0.955 86 V CB 0.272 32.297 31.823 0.335 0.000 0.988 86 V HN 0.548 nan 8.190 nan 0.000 0.471 87 I N 2.338 123.039 120.570 0.219 0.000 2.910 87 I HA 1.013 5.179 4.170 -0.005 0.000 0.310 87 I C 0.389 176.599 176.117 0.156 0.000 1.043 87 I CA -0.636 60.768 61.300 0.173 0.000 1.053 87 I CB 2.182 40.293 38.000 0.186 0.000 1.242 87 I HN 0.574 nan 8.210 nan 0.000 0.452 88 G N 1.293 110.108 108.800 0.024 0.000 2.601 88 G HA2 0.583 4.540 3.960 -0.005 0.000 0.317 88 G HA3 0.583 4.540 3.960 -0.005 0.000 0.317 88 G C -0.186 174.409 174.900 -0.509 0.000 1.246 88 G CA -0.818 44.164 45.100 -0.195 0.000 1.012 88 G HN 1.023 nan 8.290 nan 0.000 0.494 89 G N -1.803 106.454 108.800 -0.905 0.000 2.321 89 G HA2 0.478 4.435 3.960 -0.005 0.000 0.237 89 G HA3 0.478 4.435 3.960 -0.005 0.000 0.237 89 G C 1.260 176.004 174.900 -0.259 0.000 1.282 89 G CA 0.883 45.530 45.100 -0.754 0.000 0.886 89 G HN 2.017 nan 8.290 nan 0.000 0.528 90 G N 1.349 110.087 108.800 -0.103 0.000 2.199 90 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.254 90 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.254 90 G C 0.319 175.220 174.900 0.001 0.000 0.982 90 G CA 0.695 45.777 45.100 -0.030 0.000 0.632 90 G HN 0.800 nan 8.290 nan 0.000 0.529 91 E N -0.017 120.193 120.200 0.016 0.000 2.284 91 E HA 0.727 5.074 4.350 -0.005 0.000 0.255 91 E C 0.180 176.834 176.600 0.091 0.000 1.052 91 E CA -0.128 56.299 56.400 0.046 0.000 0.904 91 E CB 1.713 31.439 29.700 0.044 0.000 1.217 91 E HN 0.680 nan 8.360 nan 0.000 0.438 92 S N -0.000 115.748 115.700 0.080 0.000 2.588 92 S HA 0.583 5.049 4.470 -0.005 0.000 0.269 92 S C -1.556 173.093 174.600 0.081 0.000 1.157 92 S CA -0.985 57.268 58.200 0.088 0.000 0.824 92 S CB 2.263 65.497 63.200 0.056 0.000 1.126 92 S HN 0.492 nan 8.310 nan 0.000 0.464 93 D N -0.667 119.783 120.400 0.083 0.000 2.609 93 D HA 0.748 5.385 4.640 -0.005 0.000 0.239 93 D C -1.418 174.907 176.300 0.042 0.000 1.229 93 D CA -0.048 53.993 54.000 0.068 0.000 0.808 93 D CB 2.492 43.344 40.800 0.087 0.000 1.448 93 D HN 0.597 nan 8.370 nan 0.000 0.433 94 S N 0.017 115.726 115.700 0.014 0.000 2.569 94 S HA 0.748 5.214 4.470 -0.005 0.000 0.280 94 S C -1.526 173.019 174.600 -0.092 0.000 1.111 94 S CA -0.700 57.458 58.200 -0.070 0.000 0.887 94 S CB 1.953 65.154 63.200 0.001 0.000 1.095 94 S HN 0.388 nan 8.310 nan 0.000 0.476 95 V N 2.077 121.899 119.914 -0.155 0.000 2.841 95 V HA 0.765 4.881 4.120 -0.005 0.000 0.310 95 V C -1.133 174.917 176.094 -0.073 0.000 1.090 95 V CA -0.068 62.194 62.300 -0.063 0.000 0.930 95 V CB 2.246 34.087 31.823 0.030 0.000 1.014 95 V HN 0.903 nan 8.190 nan 0.000 0.425 96 T N 7.555 122.091 114.554 -0.030 0.000 2.807 96 T HA 0.750 5.097 4.350 -0.005 0.000 0.279 96 T C -0.877 173.846 174.700 0.039 0.000 0.993 96 T CA -0.098 61.944 62.100 -0.095 0.000 0.970 96 T CB 0.962 69.754 68.868 -0.126 0.000 0.950 96 T HN 0.717 nan 8.240 nan 0.000 0.441 97 F N 0.065 120.019 119.950 0.008 0.000 2.620 97 F HA 0.779 5.303 4.527 -0.005 0.000 0.320 97 F C -0.593 175.228 175.800 0.036 0.000 1.069 97 F CA -1.590 56.428 58.000 0.029 0.000 0.953 97 F CB 0.871 39.904 39.000 0.055 0.000 1.322 97 F HN 0.286 nan 8.300 nan 0.000 0.479 98 D N 1.090 121.597 120.400 0.179 0.000 2.295 98 D HA 0.211 4.847 4.640 -0.005 0.000 0.248 98 D C 0.925 177.317 176.300 0.152 0.000 1.154 98 D CA -0.272 53.775 54.000 0.078 0.000 0.857 98 D CB 1.879 42.724 40.800 0.076 0.000 1.117 98 D HN 0.432 nan 8.370 nan 0.000 0.468 99 V N 3.468 123.399 119.914 0.029 0.000 2.568 99 V HA -0.241 3.875 4.120 -0.005 0.000 0.253 99 V C 2.407 178.543 176.094 0.070 0.000 1.072 99 V CA 2.060 64.394 62.300 0.057 0.000 1.084 99 V CB -0.864 30.950 31.823 -0.015 0.000 0.676 99 V HN 0.757 nan 8.190 nan 0.000 0.469 100 S N -0.241 115.494 115.700 0.058 0.000 2.500 100 S HA -0.206 4.260 4.470 -0.005 0.000 0.239 100 S C 1.804 176.438 174.600 0.056 0.000 0.989 100 S CA 1.196 59.426 58.200 0.049 0.000 0.951 100 S CB -0.452 62.772 63.200 0.040 0.000 0.759 100 S HN 0.654 nan 8.310 nan 0.000 0.523 101 K N 0.345 120.788 120.400 0.073 0.000 2.288 101 K HA 0.186 4.502 4.320 -0.005 0.000 0.201 101 K C 0.344 176.944 176.600 0.001 0.000 1.048 101 K CA 0.398 56.713 56.287 0.046 0.000 0.956 101 K CB -0.196 32.338 32.500 0.057 0.000 0.746 101 K HN 0.485 nan 8.250 nan 0.000 0.461 102 L N 1.250 122.461 121.223 -0.020 0.000 2.343 102 L HA 0.222 4.559 4.340 -0.005 0.000 0.275 102 L C 0.453 177.381 176.870 0.096 0.000 1.056 102 L CA -0.766 54.032 54.840 -0.071 0.000 0.804 102 L CB 1.313 43.274 42.059 -0.163 0.000 1.203 102 L HN -0.045 nan 8.230 nan 0.000 0.440 103 T N -0.411 114.287 114.554 0.240 0.000 2.797 103 T HA 0.538 4.885 4.350 -0.005 0.000 0.279 103 T C -2.574 172.235 174.700 0.181 0.000 0.991 103 T CA -2.196 60.009 62.100 0.176 0.000 0.979 103 T CB 1.633 70.591 68.868 0.150 0.000 0.943 103 T HN 0.251 nan 8.240 nan 0.000 0.444 104 P HA 0.240 nan 4.420 nan 0.000 0.266 104 P C 1.256 178.601 177.300 0.075 0.000 1.193 104 P CA 1.125 64.276 63.100 0.085 0.000 0.770 104 P CB 0.026 31.757 31.700 0.053 0.000 0.836 105 G N 0.307 109.145 108.800 0.065 0.000 2.189 105 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.267 105 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.267 105 G C 0.221 175.127 174.900 0.009 0.000 0.975 105 G CA 0.110 45.231 45.100 0.034 0.000 0.644 105 G HN 0.634 nan 8.290 nan 0.000 0.537 106 E N 0.257 120.472 120.200 0.024 0.000 2.250 106 E HA 0.652 4.999 4.350 -0.005 0.000 0.269 106 E C 0.242 176.691 176.600 -0.250 0.000 1.018 106 E CA -0.107 56.204 56.400 -0.147 0.000 0.873 106 E CB 1.271 30.820 29.700 -0.252 0.000 1.134 106 E HN 0.554 nan 8.360 nan 0.000 0.403 107 A N 3.366 125.938 122.820 -0.414 0.000 2.260 107 A HA 0.432 4.749 4.320 -0.005 0.000 0.308 107 A C -1.524 175.724 177.584 -0.560 0.000 1.254 107 A CA -0.304 51.535 52.037 -0.330 0.000 0.874 107 A CB 0.049 19.003 19.000 -0.076 0.000 1.153 107 A HN 0.465 nan 8.150 nan 0.000 0.527 108 Y N 1.040 121.345 120.300 0.008 0.000 2.409 108 Y HA 0.590 5.135 4.550 -0.007 0.000 0.339 108 Y C 0.567 176.471 175.900 0.007 0.000 1.033 108 Y CA -0.463 57.642 58.100 0.007 0.000 1.094 108 Y CB 2.113 40.581 38.460 0.013 0.000 1.210 108 Y HN 0.800 nan 8.280 nan 0.000 0.456 109 A N 3.207 126.131 122.820 0.173 0.000 2.317 109 A HA 0.730 5.046 4.320 -0.005 0.000 0.327 109 A C -1.586 176.075 177.584 0.128 0.000 1.178 109 A CA -0.614 51.487 52.037 0.107 0.000 0.817 109 A CB 0.071 19.146 19.000 0.126 0.000 1.189 109 A HN 0.708 nan 8.150 nan 0.000 0.489 110 Y N 0.195 120.507 120.300 0.021 0.000 2.485 110 Y HA 0.853 5.408 4.550 0.007 0.000 0.345 110 Y C -0.785 175.106 175.900 -0.014 0.000 0.998 110 Y CA -2.189 55.680 58.100 -0.386 0.000 1.059 110 Y CB 0.991 38.987 38.460 -0.774 0.000 1.234 110 Y HN 0.805 nan 8.280 nan 0.000 0.461 111 F N -0.268 119.707 119.950 0.042 0.000 2.817 111 F HA 0.588 5.110 4.527 -0.007 0.000 0.317 111 F C -1.625 174.384 175.800 0.349 0.000 1.168 111 F CA -2.021 56.158 58.000 0.298 0.000 0.911 111 F CB 0.561 39.672 39.000 0.185 0.000 1.337 111 F HN 0.813 nan 8.300 nan 0.000 0.464 112 C N 1.996 121.619 119.300 0.539 0.000 2.273 112 C HA 0.615 5.071 4.460 -0.005 0.000 0.328 112 C C 1.387 176.690 174.990 0.521 0.000 1.275 112 C CA 0.409 59.682 59.018 0.424 0.000 1.704 112 C CB -0.001 27.919 27.740 0.299 0.000 2.326 112 C HN 0.972 nan 8.230 nan 0.000 0.517 113 S N 4.559 120.497 115.700 0.397 0.000 2.593 113 S HA 0.098 4.565 4.470 -0.005 0.000 0.217 113 S C 0.274 174.986 174.600 0.186 0.000 0.966 113 S CA -0.257 58.166 58.200 0.371 0.000 0.914 113 S CB -0.337 63.038 63.200 0.291 0.000 0.776 113 S HN 0.795 nan 8.310 nan 0.000 0.523 114 F N 4.019 123.948 119.950 -0.035 0.000 2.563 114 F HA 0.317 4.838 4.527 -0.009 0.000 0.363 114 F C -2.417 173.079 175.800 -0.507 0.000 1.123 114 F CA -2.078 55.653 58.000 -0.449 0.000 1.307 114 F CB 0.045 38.703 39.000 -0.570 0.000 1.115 114 F HN -0.003 nan 8.300 nan 0.000 0.592 115 P HA 0.012 nan 4.420 nan 0.000 0.257 115 P C 0.473 177.720 177.300 -0.089 0.000 1.153 115 P CA 1.988 64.777 63.100 -0.520 0.000 0.762 115 P CB -0.006 31.284 31.700 -0.683 0.000 0.743 116 G N 2.528 111.358 108.800 0.050 0.000 2.189 116 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.267 116 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.267 116 G C 1.041 175.994 174.900 0.090 0.000 0.975 116 G CA 0.395 45.513 45.100 0.030 0.000 0.644 116 G HN 0.698 nan 8.290 nan 0.000 0.537 117 H N -0.922 118.177 119.070 0.048 0.000 2.482 117 H HA 0.001 4.555 4.556 -0.003 0.000 0.286 117 H C 2.472 177.799 175.328 -0.003 0.000 1.017 117 H CA 0.633 56.708 56.048 0.046 0.000 1.322 117 H CB -0.063 29.820 29.762 0.203 0.000 1.426 117 H HN 0.806 nan 8.280 nan 0.000 0.546 118 W N 1.363 122.791 121.300 0.213 0.000 2.364 118 W HA -0.094 4.561 4.660 -0.007 0.000 0.281 118 W C 1.711 178.253 176.519 0.039 0.000 1.219 118 W CA 0.828 58.257 57.345 0.139 0.000 1.220 118 W CB -0.725 28.757 29.460 0.037 0.000 1.127 118 W HN 0.050 nan 8.180 nan 0.000 0.556 119 A N 0.960 123.361 122.820 -0.698 0.000 2.015 119 A HA -0.035 4.282 4.320 -0.005 0.000 0.219 119 A C 2.146 179.576 177.584 -0.257 0.000 1.163 119 A CA 1.732 53.356 52.037 -0.689 0.000 0.646 119 A CB -0.527 17.899 19.000 -0.957 0.000 0.806 119 A HN 0.396 nan 8.150 nan 0.000 0.448 120 M N -1.916 117.573 119.600 -0.185 0.000 2.379 120 M HA 0.331 4.808 4.480 -0.005 0.000 0.265 120 M C -0.164 176.088 176.300 -0.080 0.000 1.095 120 M CA 0.323 55.547 55.300 -0.128 0.000 1.075 120 M CB 0.516 33.015 32.600 -0.168 0.000 1.443 120 M HN 0.212 nan 8.290 nan 0.000 0.519 121 M N 1.701 121.270 119.600 -0.052 0.000 2.158 121 M HA 0.357 4.833 4.480 -0.005 0.000 0.326 121 M C -0.596 175.862 176.300 0.264 0.000 1.014 121 M CA -0.185 55.065 55.300 -0.083 0.000 0.961 121 M CB 0.801 33.103 32.600 -0.496 0.000 1.327 121 M HN -0.186 nan 8.290 nan 0.000 0.393 122 K N 1.576 122.163 120.400 0.311 0.000 2.546 122 K HA 0.856 5.173 4.320 -0.005 0.000 0.264 122 K C -1.515 175.064 176.600 -0.034 0.000 0.937 122 K CA -0.263 56.165 56.287 0.236 0.000 0.833 122 K CB 2.806 35.403 32.500 0.161 0.000 1.378 122 K HN 0.697 nan 8.250 nan 0.000 0.432 123 G N 0.376 108.823 108.800 -0.588 0.000 2.721 123 G HA2 0.519 4.476 3.960 -0.005 0.000 0.296 123 G HA3 0.519 4.476 3.960 -0.005 0.000 0.296 123 G C -1.491 172.896 174.900 -0.854 0.000 1.383 123 G CA -0.313 44.234 45.100 -0.922 0.000 0.788 123 G HN 0.377 nan 8.290 nan 0.000 0.500 124 T N 0.220 114.521 114.554 -0.421 0.000 2.863 124 T HA 0.632 4.979 4.350 -0.005 0.000 0.285 124 T C -0.888 173.928 174.700 0.193 0.000 1.009 124 T CA -0.264 61.784 62.100 -0.087 0.000 0.989 124 T CB 1.536 70.397 68.868 -0.012 0.000 1.004 124 T HN 0.535 nan 8.240 nan 0.000 0.455 125 L N 3.748 125.137 121.223 0.277 0.000 2.362 125 L HA 0.794 5.130 4.340 -0.005 0.000 0.271 125 L C -1.079 175.940 176.870 0.248 0.000 1.002 125 L CA -0.638 54.398 54.840 0.326 0.000 0.818 125 L CB 1.233 43.531 42.059 0.398 0.000 1.298 125 L HN 0.682 nan 8.230 nan 0.000 0.420 126 K N 4.300 124.796 120.400 0.160 0.000 2.536 126 K HA 0.461 4.778 4.320 -0.005 0.000 0.269 126 K C -1.746 174.891 176.600 0.060 0.000 0.965 126 K CA -0.968 55.409 56.287 0.149 0.000 0.860 126 K CB 2.136 34.702 32.500 0.111 0.000 1.423 126 K HN 0.530 nan 8.250 nan 0.000 0.438 127 L N 1.756 123.021 121.223 0.070 0.000 2.276 127 L HA 0.386 4.722 4.340 -0.005 0.000 0.286 127 L C -0.669 176.216 176.870 0.024 0.000 1.061 127 L CA -0.092 54.758 54.840 0.017 0.000 0.807 127 L CB 1.503 43.590 42.059 0.048 0.000 1.177 127 L HN 0.917 nan 8.230 nan 0.000 0.429 128 S N 3.116 118.820 115.700 0.007 0.000 2.596 128 S HA 0.640 5.107 4.470 -0.005 0.000 0.270 128 S C -1.260 173.349 174.600 0.014 0.000 1.155 128 S CA -0.774 57.436 58.200 0.017 0.000 0.827 128 S CB 1.898 65.112 63.200 0.023 0.000 1.130 128 S HN 0.831 nan 8.310 nan 0.000 0.467 129 N N 0.000 118.710 118.700 0.017 0.000 1.763 129 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 129 N CA 0.000 53.060 53.050 0.017 0.000 0.885 129 N CB 0.000 38.496 38.487 0.015 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667