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 7msf_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 S N 0.181 115.907 115.700 0.044 0.000 4.329 2 S HA 0.012 4.482 4.470 -0.000 0.000 0.097 2 S C 0.022 174.671 174.600 0.083 0.000 0.843 2 S CA 0.494 58.725 58.200 0.052 0.000 0.831 2 S CB -1.675 61.545 63.200 0.033 0.000 0.824 2 S HN 1.354 nan 8.310 nan 0.000 0.735 3 N N 1.886 120.651 118.700 0.109 0.000 2.463 3 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 3 N C 0.511 176.204 175.510 0.305 0.000 1.078 3 N CA -0.035 53.109 53.050 0.157 0.000 0.902 3 N CB -0.029 38.535 38.487 0.128 0.000 0.970 3 N HN 0.493 nan 8.380 nan 0.000 0.451 4 F N 4.126 124.103 119.950 0.045 0.000 2.677 4 F HA 0.116 4.643 4.527 -0.000 0.000 0.358 4 F C 0.564 176.406 175.800 0.070 0.000 1.266 4 F CA -0.626 57.382 58.000 0.013 0.000 1.262 4 F CB -1.321 37.503 39.000 -0.293 0.000 1.684 4 F HN -0.013 nan 8.300 nan 0.000 0.671 5 T N 0.900 115.706 114.554 0.421 0.000 2.907 5 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 5 T C -0.366 174.645 174.700 0.518 0.000 1.066 5 T CA -1.058 61.197 62.100 0.258 0.000 1.012 5 T CB 1.964 70.941 68.868 0.182 0.000 1.184 5 T HN 0.485 nan 8.240 nan 0.000 0.522 6 Q N 0.662 120.654 119.800 0.319 0.000 2.417 6 Q HA 0.551 4.891 4.340 -0.000 0.000 0.241 6 Q C -1.069 175.146 176.000 0.358 0.000 1.008 6 Q CA -0.715 55.291 55.803 0.338 0.000 0.901 6 Q CB 0.447 29.260 28.738 0.125 0.000 1.259 6 Q HN 0.789 nan 8.270 nan 0.000 0.489 7 F N -2.265 117.701 119.950 0.027 0.000 2.741 7 F HA 0.534 5.061 4.527 -0.000 0.000 0.313 7 F C -1.799 173.951 175.800 -0.083 0.000 1.153 7 F CA -1.473 56.499 58.000 -0.046 0.000 0.931 7 F CB 0.720 39.662 39.000 -0.097 0.000 1.335 7 F HN 0.242 nan 8.300 nan 0.000 0.460 8 V N 3.264 123.192 119.914 0.024 0.000 2.427 8 V HA 0.119 4.239 4.120 -0.000 0.000 0.268 8 V C 0.659 176.695 176.094 -0.097 0.000 1.046 8 V CA -0.077 62.161 62.300 -0.104 0.000 0.970 8 V CB 0.674 32.479 31.823 -0.031 0.000 1.001 8 V HN 0.879 nan 8.190 nan 0.000 0.476 9 L N 6.635 127.671 121.223 -0.312 0.000 2.102 9 L HA 0.235 4.575 4.340 -0.000 0.000 0.202 9 L C 0.765 177.547 176.870 -0.147 0.000 1.076 9 L CA 1.727 56.432 54.840 -0.225 0.000 0.761 9 L CB 0.476 42.308 42.059 -0.378 0.000 0.921 9 L HN 0.433 nan 8.230 nan 0.000 0.444 10 V N 1.322 121.101 119.914 -0.226 0.000 2.350 10 V HA 0.292 4.412 4.120 -0.000 0.000 0.285 10 V C -1.110 174.915 176.094 -0.115 0.000 1.014 10 V CA -0.848 61.357 62.300 -0.159 0.000 0.831 10 V CB 1.071 32.761 31.823 -0.222 0.000 1.000 10 V HN 0.164 nan 8.190 nan 0.000 0.433 11 D N 4.082 124.445 120.400 -0.062 0.000 2.380 11 D HA 0.214 4.854 4.640 -0.000 0.000 0.230 11 D C 0.401 176.682 176.300 -0.032 0.000 1.154 11 D CA -0.064 53.910 54.000 -0.043 0.000 0.859 11 D CB 0.771 41.556 40.800 -0.024 0.000 1.045 11 D HN 0.367 nan 8.370 nan 0.000 0.495 12 N N 2.710 121.389 118.700 -0.034 0.000 2.321 12 N HA 0.242 4.982 4.740 -0.000 0.000 0.242 12 N C 0.274 175.774 175.510 -0.016 0.000 1.141 12 N CA 0.121 53.159 53.050 -0.021 0.000 0.864 12 N CB 0.793 39.268 38.487 -0.020 0.000 1.100 12 N HN 0.675 nan 8.380 nan 0.000 0.510 13 G N 0.215 109.006 108.800 -0.016 0.000 2.470 13 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.286 13 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.286 13 G C 1.061 175.953 174.900 -0.013 0.000 1.115 13 G CA 0.414 45.507 45.100 -0.012 0.000 1.122 13 G HN 0.604 nan 8.290 nan 0.000 0.522 14 G N -0.736 108.054 108.800 -0.017 0.000 2.746 14 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 14 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 14 G C 0.980 175.869 174.900 -0.018 0.000 1.172 14 G CA 1.676 46.766 45.100 -0.016 0.000 0.736 14 G HN 2.137 nan 8.290 nan 0.000 0.519 15 T N 0.480 115.025 114.554 -0.015 0.000 2.770 15 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 15 T C 0.985 175.676 174.700 -0.015 0.000 0.997 15 T CA 1.361 63.453 62.100 -0.014 0.000 0.949 15 T CB 0.306 69.168 68.868 -0.008 0.000 0.941 15 T HN 2.167 nan 8.240 nan 0.000 0.457 16 G N 4.232 113.020 108.800 -0.019 0.000 2.131 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.201 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.201 16 G C -0.316 174.561 174.900 -0.039 0.000 1.000 16 G CA -0.444 44.644 45.100 -0.020 0.000 0.680 16 G HN 0.684 nan 8.290 nan 0.000 0.514 17 D N -0.226 120.144 120.400 -0.051 0.000 2.341 17 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 17 D C 0.528 176.754 176.300 -0.123 0.000 1.106 17 D CA 0.053 54.005 54.000 -0.081 0.000 0.905 17 D CB 1.783 42.542 40.800 -0.069 0.000 1.202 17 D HN 0.133 nan 8.370 nan 0.000 0.426 18 V N 2.418 122.211 119.914 -0.202 0.000 2.328 18 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 18 V C 0.525 176.431 176.094 -0.314 0.000 1.021 18 V CA -0.468 61.645 62.300 -0.311 0.000 0.838 18 V CB 1.485 32.931 31.823 -0.627 0.000 0.999 18 V HN 0.457 nan 8.190 nan 0.000 0.447 19 T N 4.445 118.856 114.554 -0.239 0.000 2.867 19 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 19 T C -0.521 174.022 174.700 -0.261 0.000 1.000 19 T CA -0.198 61.757 62.100 -0.242 0.000 1.042 19 T CB 1.819 70.603 68.868 -0.140 0.000 0.973 19 T HN 0.365 nan 8.240 nan 0.000 0.465 20 V N 2.311 121.997 119.914 -0.379 0.000 2.604 20 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 20 V C -0.473 175.573 176.094 -0.080 0.000 1.043 20 V CA -0.459 61.676 62.300 -0.274 0.000 0.888 20 V CB 1.603 33.132 31.823 -0.489 0.000 0.995 20 V HN 1.082 nan 8.190 nan 0.000 0.429 21 A N 6.957 129.858 122.820 0.135 0.000 2.423 21 A HA 0.981 5.301 4.320 -0.000 0.000 0.304 21 A C -2.992 174.687 177.584 0.158 0.000 1.104 21 A CA -2.046 50.118 52.037 0.212 0.000 0.757 21 A CB 2.003 21.031 19.000 0.047 0.000 1.313 21 A HN 0.613 nan 8.150 nan 0.000 0.423 22 P HA 0.051 nan 4.420 nan 0.000 0.261 22 P C 0.469 177.620 177.300 -0.247 0.000 1.183 22 P CA 0.798 63.547 63.100 -0.585 0.000 0.761 22 P CB 0.703 31.658 31.700 -1.242 0.000 0.785 23 S N 0.828 116.475 115.700 -0.089 0.000 2.728 23 S HA 0.248 4.718 4.470 -0.000 0.000 0.257 23 S C 0.274 174.905 174.600 0.053 0.000 1.060 23 S CA -0.217 57.983 58.200 -0.000 0.000 1.126 23 S CB 0.029 63.265 63.200 0.059 0.000 1.099 23 S HN 0.456 nan 8.310 nan 0.000 0.617 24 N N -0.456 118.321 118.700 0.129 0.000 3.049 24 N HA 0.351 5.091 4.740 -0.000 0.000 0.244 24 N C -2.110 173.608 175.510 0.348 0.000 1.203 24 N CA -0.485 52.675 53.050 0.182 0.000 0.945 24 N CB 1.132 39.693 38.487 0.123 0.000 1.616 24 N HN 0.046 nan 8.380 nan 0.000 0.505 25 F N 1.279 121.278 119.950 0.081 0.000 2.859 25 F HA 0.554 5.081 4.527 0.000 0.000 0.324 25 F C 0.264 176.061 175.800 -0.004 0.000 1.158 25 F CA -0.252 57.770 58.000 0.036 0.000 1.147 25 F CB 0.138 39.208 39.000 0.117 0.000 1.137 25 F HN 0.579 nan 8.300 nan 0.000 0.516 26 A N 1.119 123.927 122.820 -0.020 0.000 2.546 26 A HA 0.203 4.523 4.320 -0.000 0.000 0.243 26 A C 1.014 178.482 177.584 -0.194 0.000 1.063 26 A CA 0.633 52.617 52.037 -0.089 0.000 0.757 26 A CB -0.262 18.722 19.000 -0.027 0.000 0.991 26 A HN 0.539 nan 8.150 nan 0.000 0.503 27 N N 0.978 119.550 118.700 -0.213 0.000 2.747 27 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 27 N C 0.992 176.299 175.510 -0.339 0.000 1.107 27 N CA 1.837 54.757 53.050 -0.218 0.000 0.707 27 N CB -1.360 37.045 38.487 -0.137 0.000 1.054 27 N HN 2.065 nan 8.380 nan 0.000 0.555 28 G N -1.600 106.822 108.800 -0.631 0.000 2.196 28 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.268 28 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.268 28 G C 0.165 174.648 174.900 -0.696 0.000 0.975 28 G CA 0.578 45.155 45.100 -0.872 0.000 0.648 28 G HN 0.455 nan 8.290 nan 0.000 0.538 29 V N 1.636 121.280 119.914 -0.449 0.000 2.427 29 V HA 0.608 4.728 4.120 -0.000 0.000 0.268 29 V C 0.973 176.981 176.094 -0.143 0.000 1.046 29 V CA -0.122 62.055 62.300 -0.205 0.000 0.970 29 V CB 0.928 32.693 31.823 -0.096 0.000 1.001 29 V HN 0.953 nan 8.190 nan 0.000 0.476 30 A N 5.061 127.821 122.820 -0.100 0.000 2.363 30 A HA 0.588 4.908 4.320 -0.000 0.000 0.270 30 A C 0.082 177.566 177.584 -0.166 0.000 1.121 30 A CA -0.268 51.567 52.037 -0.336 0.000 0.800 30 A CB 0.448 18.912 19.000 -0.894 0.000 1.052 30 A HN 0.845 nan 8.150 nan 0.000 0.493 31 E N 2.084 122.235 120.200 -0.083 0.000 2.293 31 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 31 E C -1.677 175.036 176.600 0.188 0.000 0.879 31 E CA -0.497 56.004 56.400 0.168 0.000 0.756 31 E CB 1.321 31.127 29.700 0.177 0.000 1.208 31 E HN 0.765 nan 8.360 nan 0.000 0.428 32 W N 5.005 126.473 121.300 0.280 0.000 2.936 32 W HA 0.554 5.214 4.660 -0.000 0.000 0.338 32 W C -0.260 176.326 176.519 0.111 0.000 1.121 32 W CA -0.755 56.711 57.345 0.202 0.000 1.209 32 W CB 1.729 31.313 29.460 0.207 0.000 1.420 32 W HN 0.463 nan 8.180 nan 0.000 0.516 33 I N -0.583 120.157 120.570 0.283 0.000 3.006 33 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 33 I C 0.008 176.193 176.117 0.114 0.000 1.250 33 I CA -0.889 60.520 61.300 0.181 0.000 0.996 33 I CB 1.866 39.950 38.000 0.140 0.000 1.261 33 I HN 0.208 nan 8.210 nan 0.000 0.442 34 S N 1.725 117.494 115.700 0.114 0.000 2.645 34 S HA 0.324 4.794 4.470 -0.000 0.000 0.266 34 S C 0.349 174.987 174.600 0.062 0.000 1.258 34 S CA -0.626 57.617 58.200 0.072 0.000 0.990 34 S CB 1.406 64.694 63.200 0.148 0.000 0.967 34 S HN 0.673 nan 8.310 nan 0.000 0.556 35 S N 2.352 118.073 115.700 0.035 0.000 3.829 35 S HA 0.252 4.722 4.470 -0.000 0.000 0.250 35 S C -0.411 174.208 174.600 0.032 0.000 1.263 35 S CA -0.464 57.751 58.200 0.025 0.000 0.955 35 S CB -1.857 61.348 63.200 0.008 0.000 1.611 35 S HN 0.631 nan 8.310 nan 0.000 0.483 36 N N 0.256 118.978 118.700 0.038 0.000 2.972 36 N HA 0.269 5.009 4.740 -0.000 0.000 0.262 36 N C -0.949 174.570 175.510 0.015 0.000 1.478 36 N CA -0.660 52.406 53.050 0.027 0.000 0.841 36 N CB 1.577 40.087 38.487 0.040 0.000 1.512 36 N HN 0.456 nan 8.380 nan 0.000 0.548 37 S N 0.083 115.782 115.700 -0.003 0.000 2.585 37 S HA 0.221 4.691 4.470 -0.000 0.000 0.273 37 S C 1.213 175.813 174.600 -0.000 0.000 1.339 37 S CA -0.418 57.777 58.200 -0.008 0.000 1.028 37 S CB 1.268 64.451 63.200 -0.027 0.000 0.906 37 S HN 0.413 nan 8.310 nan 0.000 0.528 38 R N 1.252 121.757 120.500 0.009 0.000 2.159 38 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 38 R C 2.528 178.834 176.300 0.010 0.000 1.131 38 R CA 1.557 57.670 56.100 0.021 0.000 0.982 38 R CB -1.065 29.252 30.300 0.029 0.000 0.868 38 R HN 0.945 nan 8.270 nan 0.000 0.453 39 S N 0.013 115.707 115.700 -0.009 0.000 2.428 39 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 39 S C 1.528 176.098 174.600 -0.049 0.000 1.014 39 S CA 0.608 58.795 58.200 -0.022 0.000 0.957 39 S CB 0.105 63.279 63.200 -0.042 0.000 0.784 39 S HN 0.371 nan 8.310 nan 0.000 0.499 40 Q N 0.544 120.309 119.800 -0.059 0.000 2.217 40 Q HA 0.512 4.852 4.340 -0.000 0.000 0.217 40 Q C 0.504 176.458 176.000 -0.077 0.000 0.844 40 Q CA -0.006 55.747 55.803 -0.082 0.000 0.957 40 Q CB 0.804 29.489 28.738 -0.089 0.000 1.127 40 Q HN 0.654 nan 8.270 nan 0.000 0.503 41 A N 0.415 123.214 122.820 -0.035 0.000 2.296 41 A HA 0.335 4.655 4.320 -0.000 0.000 0.264 41 A C -0.985 176.582 177.584 -0.029 0.000 1.097 41 A CA -0.114 51.935 52.037 0.020 0.000 0.811 41 A CB 0.209 19.246 19.000 0.062 0.000 1.072 41 A HN 0.225 nan 8.150 nan 0.000 0.495 42 Y N 0.188 120.488 120.300 0.000 0.000 2.326 42 Y HA 0.475 5.025 4.550 -0.000 0.000 0.337 42 Y C 0.528 176.446 175.900 0.029 0.000 1.023 42 Y CA 0.384 58.481 58.100 -0.005 0.000 1.143 42 Y CB 1.415 39.857 38.460 -0.029 0.000 1.183 42 Y HN 0.665 nan 8.280 nan 0.000 0.485 43 K N 2.574 123.078 120.400 0.174 0.000 2.316 43 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 43 K C -1.953 174.777 176.600 0.217 0.000 0.934 43 K CA -0.714 55.688 56.287 0.191 0.000 0.802 43 K CB 1.548 34.140 32.500 0.153 0.000 1.171 43 K HN 0.460 nan 8.250 nan 0.000 0.426 44 V N 2.567 122.664 119.914 0.306 0.000 2.686 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 44 V C -0.722 175.681 176.094 0.515 0.000 1.065 44 V CA -0.754 61.751 62.300 0.343 0.000 0.894 44 V CB 1.846 33.833 31.823 0.274 0.000 1.004 44 V HN 1.011 nan 8.190 nan 0.000 0.424 45 T N 0.517 115.306 114.554 0.392 0.000 2.900 45 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 45 T C -0.878 174.024 174.700 0.337 0.000 1.044 45 T CA -0.744 61.581 62.100 0.376 0.000 0.995 45 T CB 1.775 70.779 68.868 0.226 0.000 1.072 45 T HN 0.900 nan 8.240 nan 0.000 0.473 46 C N 2.443 121.940 119.300 0.328 0.000 2.985 46 C HA 0.939 5.399 4.460 -0.000 0.000 0.314 46 C C -0.880 174.209 174.990 0.164 0.000 1.215 46 C CA 0.265 59.444 59.018 0.269 0.000 1.414 46 C CB 0.783 28.741 27.740 0.362 0.000 1.842 46 C HN 1.567 nan 8.230 nan 0.000 0.477 47 S N 3.542 119.324 115.700 0.137 0.000 2.547 47 S HA 0.841 5.311 4.470 -0.000 0.000 0.270 47 S C -1.509 173.076 174.600 -0.024 0.000 1.150 47 S CA -0.513 57.709 58.200 0.037 0.000 0.850 47 S CB 1.151 64.344 63.200 -0.013 0.000 1.118 47 S HN 1.500 nan 8.310 nan 0.000 0.461 48 V N 1.146 120.972 119.914 -0.148 0.000 2.823 48 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 48 V C -0.276 175.674 176.094 -0.240 0.000 1.072 48 V CA -0.936 61.148 62.300 -0.359 0.000 0.937 48 V CB 1.478 32.921 31.823 -0.633 0.000 1.013 48 V HN 1.333 nan 8.190 nan 0.000 0.430 49 R N 1.678 122.036 120.500 -0.237 0.000 2.692 49 R HA 0.582 4.922 4.340 -0.000 0.000 0.269 49 R C -1.334 174.881 176.300 -0.142 0.000 1.030 49 R CA -0.907 55.100 56.100 -0.155 0.000 0.882 49 R CB 1.844 32.080 30.300 -0.108 0.000 1.250 49 R HN 0.612 nan 8.270 nan 0.000 0.465 50 Q N 1.390 121.125 119.800 -0.109 0.000 2.423 50 Q HA 0.160 4.500 4.340 -0.000 0.000 0.235 50 Q C 0.197 176.154 176.000 -0.071 0.000 1.100 50 Q CA 0.123 55.870 55.803 -0.093 0.000 0.908 50 Q CB 1.110 29.798 28.738 -0.082 0.000 1.312 50 Q HN 0.785 nan 8.270 nan 0.000 0.497 51 S N 1.633 117.295 115.700 -0.064 0.000 2.447 51 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 51 S C 0.766 175.345 174.600 -0.035 0.000 1.006 51 S CA 0.572 58.746 58.200 -0.044 0.000 0.957 51 S CB -0.064 63.116 63.200 -0.032 0.000 0.773 51 S HN 0.636 nan 8.310 nan 0.000 0.507 52 S N -1.071 114.605 115.700 -0.039 0.000 2.727 52 S HA 0.757 5.227 4.470 -0.000 0.000 0.278 52 S C 0.759 175.334 174.600 -0.043 0.000 1.186 52 S CA -0.316 57.865 58.200 -0.032 0.000 0.836 52 S CB 0.679 63.868 63.200 -0.019 0.000 1.186 52 S HN 0.505 nan 8.310 nan 0.000 0.499 53 A N 0.557 123.356 122.820 -0.034 0.000 1.933 53 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 53 A C 1.961 179.503 177.584 -0.071 0.000 1.175 53 A CA 1.561 53.573 52.037 -0.042 0.000 0.628 53 A CB -0.782 18.206 19.000 -0.020 0.000 0.814 53 A HN 0.731 nan 8.150 nan 0.000 0.444 54 Q N -0.614 119.152 119.800 -0.057 0.000 2.384 54 Q HA 0.143 4.483 4.340 -0.000 0.000 0.207 54 Q C -0.436 175.496 176.000 -0.114 0.000 0.904 54 Q CA 0.147 55.893 55.803 -0.096 0.000 0.933 54 Q CB 0.230 28.977 28.738 0.014 0.000 1.077 54 Q HN 0.564 nan 8.270 nan 0.000 0.522 55 N N 0.757 119.414 118.700 -0.071 0.000 2.362 55 N HA 0.390 5.130 4.740 -0.000 0.000 0.299 55 N C -0.715 174.754 175.510 -0.068 0.000 1.170 55 N CA -0.424 52.593 53.050 -0.056 0.000 0.825 55 N CB 1.968 40.444 38.487 -0.018 0.000 1.299 55 N HN -0.092 nan 8.380 nan 0.000 0.502 56 R N 0.596 121.060 120.500 -0.059 0.000 2.740 56 R HA 0.423 4.763 4.340 -0.000 0.000 0.282 56 R C -0.671 175.592 176.300 -0.062 0.000 0.969 56 R CA -0.661 55.385 56.100 -0.089 0.000 0.918 56 R CB 2.339 32.576 30.300 -0.105 0.000 1.175 56 R HN 0.445 nan 8.270 nan 0.000 0.464 57 K N 2.659 122.995 120.400 -0.108 0.000 2.471 57 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 57 K C -1.638 174.903 176.600 -0.097 0.000 0.938 57 K CA -0.551 55.711 56.287 -0.042 0.000 0.796 57 K CB 1.249 33.738 32.500 -0.018 0.000 1.161 57 K HN 0.460 nan 8.250 nan 0.000 0.425 58 Y N 1.275 121.577 120.300 0.004 0.000 2.330 58 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 58 Y C 0.101 176.012 175.900 0.019 0.000 1.036 58 Y CA -0.121 57.986 58.100 0.012 0.000 1.125 58 Y CB 2.279 40.747 38.460 0.014 0.000 1.194 58 Y HN 0.394 nan 8.280 nan 0.000 0.469 59 T N 5.852 120.506 114.554 0.167 0.000 2.791 59 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 59 T C -0.563 174.221 174.700 0.141 0.000 0.999 59 T CA -0.459 61.713 62.100 0.120 0.000 0.952 59 T CB 0.091 69.001 68.868 0.071 0.000 0.938 59 T HN 0.343 nan 8.240 nan 0.000 0.444 60 I N 3.505 124.152 120.570 0.129 0.000 2.433 60 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 60 I C -0.021 176.168 176.117 0.119 0.000 1.001 60 I CA -0.752 60.626 61.300 0.130 0.000 1.119 60 I CB 1.695 39.753 38.000 0.097 0.000 1.289 60 I HN 0.269 nan 8.210 nan 0.000 0.438 61 K N 5.249 125.735 120.400 0.142 0.000 2.371 61 K HA 0.827 5.147 4.320 -0.000 0.000 0.251 61 K C -1.495 175.199 176.600 0.157 0.000 0.934 61 K CA -0.845 55.528 56.287 0.143 0.000 0.798 61 K CB 3.172 35.760 32.500 0.146 0.000 1.204 61 K HN 0.240 nan 8.250 nan 0.000 0.427 62 V N 1.753 121.752 119.914 0.142 0.000 2.841 62 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 62 V C -0.946 175.203 176.094 0.092 0.000 1.090 62 V CA -0.878 61.499 62.300 0.128 0.000 0.930 62 V CB 2.150 34.039 31.823 0.109 0.000 1.014 62 V HN 0.747 nan 8.190 nan 0.000 0.425 63 E N 2.194 122.426 120.200 0.053 0.000 2.191 63 E HA 0.646 4.996 4.350 -0.000 0.000 0.263 63 E C -1.579 174.936 176.600 -0.142 0.000 0.881 63 E CA -0.487 55.856 56.400 -0.096 0.000 0.757 63 E CB 2.538 32.190 29.700 -0.080 0.000 1.147 63 E HN 0.448 nan 8.360 nan 0.000 0.414 64 V N 4.912 124.686 119.914 -0.233 0.000 2.495 64 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 64 V C -2.178 173.694 176.094 -0.371 0.000 1.031 64 V CA -1.962 60.146 62.300 -0.320 0.000 0.871 64 V CB 1.614 33.358 31.823 -0.132 0.000 0.988 64 V HN 0.585 nan 8.190 nan 0.000 0.432 65 P HA 0.223 nan 4.420 nan 0.000 0.279 65 P C -0.928 176.299 177.300 -0.122 0.000 1.239 65 P CA -0.656 62.278 63.100 -0.277 0.000 0.789 65 P CB 1.123 32.626 31.700 -0.328 0.000 0.933 66 K N 2.550 122.980 120.400 0.048 0.000 2.349 66 K HA 0.177 4.497 4.320 -0.000 0.000 0.288 66 K C 0.380 177.105 176.600 0.208 0.000 1.058 66 K CA -0.346 55.996 56.287 0.092 0.000 0.953 66 K CB 0.420 32.947 32.500 0.045 0.000 0.997 66 K HN 0.146 nan 8.250 nan 0.000 0.477 67 V N 3.521 123.508 119.914 0.121 0.000 2.949 67 V HA 0.049 4.169 4.120 -0.000 0.000 0.245 67 V C 0.744 176.936 176.094 0.164 0.000 1.086 67 V CA 0.653 63.036 62.300 0.138 0.000 1.097 67 V CB -0.047 31.830 31.823 0.091 0.000 0.762 67 V HN 0.894 nan 8.190 nan 0.000 0.470 68 A N 1.290 124.180 122.820 0.116 0.000 2.545 68 A HA 0.318 4.638 4.320 -0.000 0.000 0.253 68 A C 1.364 179.048 177.584 0.167 0.000 1.074 68 A CA 0.930 53.023 52.037 0.094 0.000 0.760 68 A CB -0.745 18.272 19.000 0.029 0.000 1.005 68 A HN 1.474 nan 8.150 nan 0.000 0.506 69 T N -0.722 113.925 114.554 0.156 0.000 5.334 69 T HA -0.302 4.048 4.350 -0.000 0.000 0.288 69 T C 0.249 175.125 174.700 0.294 0.000 1.733 69 T CA 1.616 63.834 62.100 0.197 0.000 2.925 69 T CB -2.485 66.498 68.868 0.191 0.000 1.649 69 T HN 1.720 nan 8.240 nan 0.000 1.007 70 Q N 0.422 120.374 119.800 0.253 0.000 2.394 70 Q HA 0.422 4.762 4.340 -0.000 0.000 0.248 70 Q C -0.830 175.138 176.000 -0.053 0.000 0.992 70 Q CA 0.171 56.009 55.803 0.059 0.000 0.888 70 Q CB 0.837 29.613 28.738 0.062 0.000 1.257 70 Q HN 0.445 nan 8.270 nan 0.000 0.462 71 T N 3.725 118.166 114.554 -0.187 0.000 2.963 71 T HA 0.256 4.606 4.350 -0.000 0.000 0.343 71 T C -0.642 173.975 174.700 -0.139 0.000 1.146 71 T CA -0.528 61.494 62.100 -0.130 0.000 1.016 71 T CB 0.647 69.433 68.868 -0.136 0.000 1.046 71 T HN 0.492 nan 8.240 nan 0.000 0.496 72 V N 3.196 123.060 119.914 -0.084 0.000 2.539 72 V HA 0.224 4.344 4.120 -0.000 0.000 0.300 72 V C 1.674 177.724 176.094 -0.072 0.000 1.019 72 V CA 1.286 63.544 62.300 -0.070 0.000 1.160 72 V CB -0.263 31.539 31.823 -0.035 0.000 0.901 72 V HN 1.196 nan 8.190 nan 0.000 0.481 73 G N 3.394 112.146 108.800 -0.080 0.000 2.184 73 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.264 73 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.264 73 G C 0.527 175.376 174.900 -0.084 0.000 0.975 73 G CA 0.087 45.146 45.100 -0.068 0.000 0.642 73 G HN 1.381 nan 8.290 nan 0.000 0.536 74 G N -1.288 107.441 108.800 -0.119 0.000 2.522 74 G HA2 0.604 4.563 3.960 -0.000 0.000 0.304 74 G HA3 0.604 4.563 3.960 -0.000 0.000 0.304 74 G C -0.107 174.699 174.900 -0.157 0.000 1.210 74 G CA 0.001 45.024 45.100 -0.128 0.000 0.960 74 G HN 0.873 nan 8.290 nan 0.000 0.497 75 V N 1.005 120.838 119.914 -0.135 0.000 2.334 75 V HA 0.242 4.362 4.120 -0.000 0.000 0.267 75 V C -0.152 175.834 176.094 -0.181 0.000 1.040 75 V CA -0.197 62.025 62.300 -0.129 0.000 0.866 75 V CB 0.615 32.394 31.823 -0.073 0.000 1.019 75 V HN 0.703 nan 8.190 nan 0.000 0.468 76 E N 5.339 125.371 120.200 -0.279 0.000 2.114 76 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 76 E C -1.225 175.290 176.600 -0.142 0.000 0.896 76 E CA -0.652 55.503 56.400 -0.410 0.000 0.750 76 E CB 1.644 30.638 29.700 -1.177 0.000 1.121 76 E HN 0.306 nan 8.360 nan 0.000 0.413 77 L N 4.090 125.341 121.223 0.046 0.000 2.354 77 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 77 L C -2.123 174.889 176.870 0.237 0.000 1.005 77 L CA -2.448 52.475 54.840 0.139 0.000 0.819 77 L CB 0.881 42.984 42.059 0.073 0.000 1.311 77 L HN 0.459 nan 8.230 nan 0.000 0.423 78 P HA 0.259 nan 4.420 nan 0.000 0.284 78 P C 0.971 178.421 177.300 0.250 0.000 1.253 78 P CA -0.488 62.715 63.100 0.173 0.000 0.800 78 P CB 1.535 33.301 31.700 0.111 0.000 0.961 79 V N 2.396 122.426 119.914 0.193 0.000 2.317 79 V HA -0.326 3.794 4.120 -0.000 0.000 0.251 79 V C 2.546 178.782 176.094 0.237 0.000 1.065 79 V CA 2.773 65.200 62.300 0.212 0.000 1.049 79 V CB -1.521 30.396 31.823 0.157 0.000 0.651 79 V HN 0.787 nan 8.190 nan 0.000 0.450 80 A N -0.526 122.405 122.820 0.185 0.000 2.070 80 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 80 A C 2.265 179.911 177.584 0.103 0.000 1.159 80 A CA 1.782 53.921 52.037 0.171 0.000 0.656 80 A CB -0.481 18.584 19.000 0.109 0.000 0.800 80 A HN 0.617 nan 8.150 nan 0.000 0.453 81 A N -2.466 120.390 122.820 0.061 0.000 2.123 81 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 81 A C 1.425 178.819 177.584 -0.318 0.000 1.152 81 A CA 0.523 52.476 52.037 -0.141 0.000 0.728 81 A CB -0.483 18.394 19.000 -0.205 0.000 0.814 81 A HN 0.702 nan 8.150 nan 0.000 0.464 82 W N -0.051 121.247 121.300 -0.005 0.000 3.132 82 W HA 0.383 5.043 4.660 -0.000 0.000 0.364 82 W C 0.408 176.873 176.519 -0.091 0.000 1.129 82 W CA -0.300 57.021 57.345 -0.040 0.000 1.815 82 W CB 0.582 30.021 29.460 -0.036 0.000 1.099 82 W HN -0.018 nan 8.180 nan 0.000 0.605 83 R N -0.276 120.255 120.500 0.051 0.000 2.698 83 R HA 0.529 4.869 4.340 -0.000 0.000 0.275 83 R C -0.753 175.384 176.300 -0.272 0.000 1.001 83 R CA -0.690 55.309 56.100 -0.167 0.000 0.896 83 R CB 2.222 32.348 30.300 -0.291 0.000 1.218 83 R HN -0.318 nan 8.270 nan 0.000 0.462 84 S N 1.421 116.897 115.700 -0.373 0.000 2.472 84 S HA 0.545 5.015 4.470 -0.000 0.000 0.303 84 S C -1.441 172.922 174.600 -0.394 0.000 1.099 84 S CA -0.512 57.548 58.200 -0.233 0.000 1.077 84 S CB 0.727 63.864 63.200 -0.105 0.000 1.031 84 S HN 0.329 nan 8.310 nan 0.000 0.487 85 Y N 1.949 122.261 120.300 0.020 0.000 2.364 85 Y HA 0.632 5.182 4.550 0.000 0.000 0.340 85 Y C -0.360 175.559 175.900 0.033 0.000 0.975 85 Y CA -1.040 57.078 58.100 0.030 0.000 1.089 85 Y CB 1.200 39.678 38.460 0.030 0.000 1.192 85 Y HN 0.461 nan 8.280 nan 0.000 0.454 86 L N 4.333 125.658 121.223 0.170 0.000 2.325 86 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 86 L C -1.311 175.632 176.870 0.121 0.000 1.004 86 L CA -0.528 54.384 54.840 0.119 0.000 0.823 86 L CB 1.235 43.345 42.059 0.085 0.000 1.236 86 L HN 0.660 nan 8.230 nan 0.000 0.415 87 N N 5.856 124.616 118.700 0.099 0.000 2.442 87 N HA 0.528 5.268 4.740 -0.000 0.000 0.274 87 N C -1.530 174.021 175.510 0.068 0.000 1.002 87 N CA -0.256 52.845 53.050 0.086 0.000 0.910 87 N CB 1.164 39.694 38.487 0.072 0.000 1.244 87 N HN 0.707 nan 8.380 nan 0.000 0.492 88 M N 1.674 121.316 119.600 0.070 0.000 2.364 88 M HA 0.358 4.838 4.480 -0.000 0.000 0.334 88 M C -0.613 175.727 176.300 0.067 0.000 1.107 88 M CA -0.515 54.821 55.300 0.060 0.000 0.988 88 M CB 1.975 34.606 32.600 0.053 0.000 1.673 88 M HN 0.305 nan 8.290 nan 0.000 0.441 89 E N 2.857 123.093 120.200 0.060 0.000 2.255 89 E HA 0.386 4.736 4.350 -0.000 0.000 0.256 89 E C -1.788 174.854 176.600 0.070 0.000 0.887 89 E CA -0.668 55.773 56.400 0.068 0.000 0.782 89 E CB 2.328 32.058 29.700 0.050 0.000 1.214 89 E HN 0.358 nan 8.360 nan 0.000 0.417 90 L N 3.252 124.538 121.223 0.104 0.000 2.280 90 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 90 L C -0.741 176.205 176.870 0.128 0.000 1.023 90 L CA -0.002 54.901 54.840 0.105 0.000 0.819 90 L CB 1.627 43.746 42.059 0.101 0.000 1.212 90 L HN 0.317 nan 8.230 nan 0.000 0.420 91 T N 6.845 121.449 114.554 0.084 0.000 2.749 91 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 91 T C -0.189 174.554 174.700 0.072 0.000 0.970 91 T CA -0.061 62.080 62.100 0.068 0.000 0.980 91 T CB 0.398 69.292 68.868 0.043 0.000 0.924 91 T HN 0.400 nan 8.240 nan 0.000 0.456 92 I N 5.538 126.153 120.570 0.075 0.000 2.447 92 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 92 I C -2.479 173.658 176.117 0.033 0.000 1.023 92 I CA -2.826 58.517 61.300 0.071 0.000 1.083 92 I CB 2.273 40.339 38.000 0.110 0.000 1.245 92 I HN 0.292 nan 8.210 nan 0.000 0.434 93 P HA 0.058 nan 4.420 nan 0.000 0.266 93 P C 1.216 178.461 177.300 -0.091 0.000 1.195 93 P CA -0.119 62.988 63.100 0.012 0.000 0.768 93 P CB 0.518 32.309 31.700 0.151 0.000 0.838 94 I N -1.934 118.452 120.570 -0.307 0.000 2.953 94 I HA -0.192 3.978 4.170 -0.000 0.000 0.271 94 I C 0.593 176.462 176.117 -0.413 0.000 1.286 94 I CA 1.507 62.575 61.300 -0.387 0.000 1.449 94 I CB -0.803 36.905 38.000 -0.486 0.000 1.086 94 I HN 0.093 nan 8.210 nan 0.000 0.483 95 F N 2.266 122.224 119.950 0.014 0.000 2.664 95 F HA 0.399 4.926 4.527 -0.000 0.000 0.296 95 F C 1.955 177.764 175.800 0.015 0.000 1.125 95 F CA -0.138 57.870 58.000 0.013 0.000 1.444 95 F CB -0.626 38.380 39.000 0.010 0.000 1.114 95 F HN 0.011 nan 8.300 nan 0.000 0.576 96 A N 1.401 124.307 122.820 0.143 0.000 2.545 96 A HA 0.330 4.650 4.320 -0.000 0.000 0.253 96 A C 0.873 178.501 177.584 0.073 0.000 1.074 96 A CA 0.243 52.340 52.037 0.101 0.000 0.760 96 A CB -0.624 18.422 19.000 0.076 0.000 1.005 96 A HN 0.338 nan 8.150 nan 0.000 0.506 97 T N 0.962 115.557 114.554 0.068 0.000 2.810 97 T HA 0.198 4.548 4.350 -0.000 0.000 0.277 97 T C 1.113 175.836 174.700 0.039 0.000 0.973 97 T CA -0.177 61.953 62.100 0.051 0.000 0.949 97 T CB 0.348 69.243 68.868 0.046 0.000 1.075 97 T HN 0.492 nan 8.240 nan 0.000 0.537 98 N N 0.377 119.095 118.700 0.031 0.000 2.120 98 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 98 N C 2.232 177.752 175.510 0.017 0.000 1.024 98 N CA 1.359 54.423 53.050 0.024 0.000 0.852 98 N CB -0.971 37.528 38.487 0.020 0.000 1.003 98 N HN 0.594 nan 8.380 nan 0.000 0.424 99 S N 0.871 116.581 115.700 0.017 0.000 2.359 99 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 99 S C 1.254 175.862 174.600 0.013 0.000 1.035 99 S CA 1.198 59.406 58.200 0.012 0.000 1.018 99 S CB -0.338 62.870 63.200 0.014 0.000 0.876 99 S HN 0.344 nan 8.310 nan 0.000 0.448 100 D N 0.805 121.219 120.400 0.022 0.000 2.116 100 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 100 D C 2.111 178.421 176.300 0.017 0.000 0.998 100 D CA 1.124 55.139 54.000 0.025 0.000 0.836 100 D CB -0.646 40.178 40.800 0.042 0.000 0.951 100 D HN 0.381 nan 8.370 nan 0.000 0.449 101 C N 0.828 120.139 119.300 0.018 0.000 2.422 101 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 101 C C 2.584 177.564 174.990 -0.017 0.000 1.305 101 C CA 0.251 59.271 59.018 0.004 0.000 1.757 101 C CB -0.845 26.901 27.740 0.011 0.000 1.962 101 C HN 0.396 nan 8.230 nan 0.000 0.499 102 E N 0.383 120.576 120.200 -0.012 0.000 2.077 102 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 102 E C 2.028 178.616 176.600 -0.021 0.000 0.989 102 E CA 0.896 57.284 56.400 -0.021 0.000 0.800 102 E CB -0.208 29.485 29.700 -0.013 0.000 0.746 102 E HN 0.562 nan 8.360 nan 0.000 0.452 103 L N 0.850 122.067 121.223 -0.011 0.000 2.017 103 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 103 L C 2.142 179.003 176.870 -0.014 0.000 1.073 103 L CA 1.374 56.208 54.840 -0.009 0.000 0.745 103 L CB -0.141 41.917 42.059 -0.001 0.000 0.894 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 I N -1.659 118.903 120.570 -0.013 0.000 2.163 104 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 104 I C 2.316 178.412 176.117 -0.035 0.000 1.085 104 I CA 1.305 62.595 61.300 -0.018 0.000 1.347 104 I CB -0.364 37.627 38.000 -0.014 0.000 1.044 104 I HN 0.070 nan 8.210 nan 0.000 0.408 105 V N 0.681 120.566 119.914 -0.049 0.000 2.287 105 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 105 V C 2.462 178.527 176.094 -0.048 0.000 1.053 105 V CA 1.841 64.102 62.300 -0.064 0.000 1.027 105 V CB -0.692 31.085 31.823 -0.076 0.000 0.646 105 V HN 0.380 nan 8.190 nan 0.000 0.447 106 K N 0.077 120.456 120.400 -0.036 0.000 2.032 106 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 106 K C 2.341 178.927 176.600 -0.024 0.000 1.048 106 K CA 1.627 57.897 56.287 -0.028 0.000 0.927 106 K CB -0.526 31.961 32.500 -0.021 0.000 0.712 106 K HN 0.477 nan 8.250 nan 0.000 0.441 107 A N 1.392 124.199 122.820 -0.021 0.000 1.917 107 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 107 A C 2.149 179.722 177.584 -0.019 0.000 1.182 107 A CA 1.832 53.859 52.037 -0.016 0.000 0.633 107 A CB -0.511 18.482 19.000 -0.012 0.000 0.819 107 A HN 0.243 nan 8.150 nan 0.000 0.448 108 M N -1.107 118.478 119.600 -0.026 0.000 2.132 108 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 108 M C 2.449 178.733 176.300 -0.026 0.000 1.065 108 M CA 1.673 56.957 55.300 -0.027 0.000 1.122 108 M CB -0.393 32.183 32.600 -0.040 0.000 1.365 108 M HN 0.531 nan 8.290 nan 0.000 0.411 109 Q N -0.425 119.357 119.800 -0.030 0.000 2.079 109 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 109 Q C 2.195 178.183 176.000 -0.020 0.000 0.974 109 Q CA 1.407 57.194 55.803 -0.028 0.000 0.840 109 Q CB -0.425 28.294 28.738 -0.031 0.000 0.898 109 Q HN 0.657 nan 8.270 nan 0.000 0.430 110 G N 1.373 110.161 108.800 -0.019 0.000 2.402 110 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 110 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 110 G C 1.428 176.320 174.900 -0.013 0.000 1.162 110 G CA 0.576 45.666 45.100 -0.015 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 L N 0.126 121.342 121.223 -0.013 0.000 2.079 111 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 111 L C 2.088 178.952 176.870 -0.009 0.000 1.081 111 L CA 1.586 56.420 54.840 -0.010 0.000 0.752 111 L CB -0.129 41.925 42.059 -0.009 0.000 0.896 111 L HN 0.207 nan 8.230 nan 0.000 0.433 112 L N -0.962 120.255 121.223 -0.009 0.000 2.728 112 L HA 0.168 4.508 4.340 -0.000 0.000 0.238 112 L C 0.874 177.740 176.870 -0.007 0.000 1.143 112 L CA -0.263 54.573 54.840 -0.006 0.000 0.937 112 L CB -0.386 41.671 42.059 -0.004 0.000 1.225 112 L HN 0.045 nan 8.230 nan 0.000 0.507 113 K N 1.381 121.776 120.400 -0.009 0.000 2.414 113 K HA -0.025 4.295 4.320 -0.000 0.000 0.272 113 K C -0.360 176.236 176.600 -0.007 0.000 0.993 113 K CA -0.145 56.136 56.287 -0.009 0.000 0.964 113 K CB 0.557 33.050 32.500 -0.011 0.000 0.925 113 K HN -0.091 nan 8.250 nan 0.000 0.487 114 D N 1.264 121.661 120.400 -0.005 0.000 2.488 114 D HA 0.083 4.723 4.640 -0.000 0.000 0.238 114 D C 1.048 177.345 176.300 -0.005 0.000 1.138 114 D CA 1.947 55.945 54.000 -0.003 0.000 0.873 114 D CB 0.521 41.320 40.800 -0.002 0.000 1.183 114 D HN 0.739 nan 8.370 nan 0.000 0.458 115 G N 2.422 111.219 108.800 -0.005 0.000 2.241 115 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 115 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 115 G C 0.508 175.399 174.900 -0.014 0.000 0.998 115 G CA -0.228 44.868 45.100 -0.008 0.000 0.621 115 G HN 0.543 nan 8.290 nan 0.000 0.519 116 N N 1.588 120.280 118.700 -0.015 0.000 2.483 116 N HA 0.452 5.192 4.740 -0.000 0.000 0.269 116 N C -0.991 174.504 175.510 -0.026 0.000 1.209 116 N CA -1.398 51.640 53.050 -0.020 0.000 0.969 116 N CB 0.959 39.436 38.487 -0.017 0.000 1.173 116 N HN 0.010 nan 8.380 nan 0.000 0.475 117 P HA -0.202 nan 4.420 nan 0.000 0.212 117 P C 1.421 178.700 177.300 -0.035 0.000 1.174 117 P CA 1.293 64.362 63.100 -0.052 0.000 0.934 117 P CB 0.155 31.820 31.700 -0.060 0.000 0.791 118 I N -0.309 120.248 120.570 -0.023 0.000 2.068 118 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 118 I C -0.437 175.679 176.117 -0.001 0.000 1.046 118 I CA 2.596 63.890 61.300 -0.009 0.000 1.306 118 I CB -3.288 34.709 38.000 -0.005 0.000 1.023 118 I HN 0.108 nan 8.210 nan 0.000 0.399 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 1.923 179.228 177.300 0.008 0.000 1.150 119 P CA 1.545 64.648 63.100 0.005 0.000 0.837 119 P CB -0.076 31.625 31.700 0.003 0.000 0.786 120 S N 0.329 116.030 115.700 0.002 0.000 2.356 120 S HA -0.121 4.349 4.470 -0.000 0.000 0.223 120 S C 2.234 176.847 174.600 0.022 0.000 1.032 120 S CA 1.481 59.685 58.200 0.007 0.000 1.005 120 S CB -1.104 62.091 63.200 -0.007 0.000 0.867 120 S HN 0.208 nan 8.310 nan 0.000 0.449 121 A N 1.621 124.451 122.820 0.016 0.000 1.865 121 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 121 A C 2.105 179.715 177.584 0.043 0.000 1.191 121 A CA 1.490 53.552 52.037 0.040 0.000 0.623 121 A CB -0.892 18.124 19.000 0.026 0.000 0.826 121 A HN 0.459 nan 8.150 nan 0.000 0.444 122 I N -0.108 120.479 120.570 0.028 0.000 2.118 122 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 122 I C 2.929 179.061 176.117 0.025 0.000 1.070 122 I CA 1.329 62.644 61.300 0.026 0.000 1.327 122 I CB -0.374 37.639 38.000 0.022 0.000 1.034 122 I HN 0.358 nan 8.210 nan 0.000 0.405 123 A N 0.320 123.155 122.820 0.024 0.000 2.076 123 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 123 A C 2.127 179.726 177.584 0.025 0.000 1.160 123 A CA 1.800 53.851 52.037 0.023 0.000 0.653 123 A CB -0.603 18.410 19.000 0.021 0.000 0.801 123 A HN 0.481 nan 8.150 nan 0.000 0.455 124 A N -1.480 121.361 122.820 0.034 0.000 2.465 124 A HA 0.355 4.675 4.320 -0.000 0.000 0.255 124 A C 0.711 178.316 177.584 0.034 0.000 1.274 124 A CA 0.197 52.258 52.037 0.039 0.000 0.920 124 A CB -0.297 18.740 19.000 0.062 0.000 1.033 124 A HN 0.393 nan 8.150 nan 0.000 0.516 125 N N 0.129 118.845 118.700 0.026 0.000 2.714 125 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 125 N C -0.266 175.261 175.510 0.028 0.000 1.117 125 N CA 1.298 54.358 53.050 0.018 0.000 0.719 125 N CB -1.212 37.277 38.487 0.003 0.000 1.081 125 N HN 0.596 nan 8.380 nan 0.000 0.557 126 S N -1.955 113.778 115.700 0.055 0.000 2.751 126 S HA 0.885 5.355 4.470 -0.000 0.000 0.310 126 S C 0.872 175.530 174.600 0.098 0.000 1.128 126 S CA -0.296 57.954 58.200 0.084 0.000 0.931 126 S CB 2.369 65.660 63.200 0.152 0.000 1.177 126 S HN 0.301 nan 8.310 nan 0.000 0.530 127 G N -0.279 108.601 108.800 0.133 0.000 2.890 127 G HA2 0.632 4.592 3.960 -0.000 0.000 0.189 127 G HA3 0.632 4.592 3.960 -0.000 0.000 0.189 127 G C -0.856 174.137 174.900 0.155 0.000 1.342 127 G CA -0.651 44.517 45.100 0.112 0.000 1.026 127 G HN 0.503 nan 8.290 nan 0.000 0.579 128 I N 0.554 121.184 120.570 0.101 0.000 2.428 128 I HA 0.522 4.692 4.170 -0.000 0.000 0.296 128 I C -0.297 175.892 176.117 0.119 0.000 0.985 128 I CA -0.622 60.689 61.300 0.018 0.000 1.260 128 I CB 0.619 38.607 38.000 -0.020 0.000 1.389 128 I HN 0.683 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.301 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758