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 2ms2_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 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N -0.232 115.496 115.700 0.046 0.000 2.198 2 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 2 S C -0.326 174.322 174.600 0.081 0.000 0.714 2 S CA -0.109 58.122 58.200 0.052 0.000 0.863 2 S CB -0.383 62.838 63.200 0.035 0.000 1.258 2 S HN 0.703 nan 8.310 nan 0.000 0.412 3 N N 1.846 120.611 118.700 0.109 0.000 2.300 3 N HA 0.041 4.781 4.740 -0.000 0.000 0.179 3 N C 0.393 176.071 175.510 0.281 0.000 1.016 3 N CA 0.584 53.727 53.050 0.154 0.000 0.876 3 N CB -0.097 38.481 38.487 0.152 0.000 0.979 3 N HN 0.588 nan 8.380 nan 0.000 0.432 4 F N 3.665 123.625 119.950 0.017 0.000 2.679 4 F HA 0.138 4.665 4.527 -0.000 0.000 0.351 4 F C 0.607 176.429 175.800 0.036 0.000 1.279 4 F CA -0.738 57.246 58.000 -0.026 0.000 1.227 4 F CB -1.155 37.645 39.000 -0.333 0.000 1.623 4 F HN -0.139 nan 8.300 nan 0.000 0.666 5 T N 0.886 115.667 114.554 0.378 0.000 2.888 5 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 5 T C -0.344 174.656 174.700 0.501 0.000 1.063 5 T CA -0.993 61.252 62.100 0.243 0.000 1.010 5 T CB 1.719 70.692 68.868 0.175 0.000 1.214 5 T HN 0.445 nan 8.240 nan 0.000 0.533 6 Q N 0.371 120.352 119.800 0.301 0.000 2.421 6 Q HA 0.486 4.826 4.340 -0.000 0.000 0.255 6 Q C -1.211 175.014 176.000 0.376 0.000 1.013 6 Q CA -0.457 55.532 55.803 0.310 0.000 0.895 6 Q CB 0.195 29.009 28.738 0.126 0.000 1.271 6 Q HN 0.668 nan 8.270 nan 0.000 0.460 7 F N -0.816 119.154 119.950 0.033 0.000 2.741 7 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 7 F C -1.790 173.967 175.800 -0.071 0.000 1.153 7 F CA -1.344 56.635 58.000 -0.036 0.000 0.931 7 F CB 0.629 39.577 39.000 -0.087 0.000 1.335 7 F HN 0.149 nan 8.300 nan 0.000 0.460 8 V N 3.144 123.082 119.914 0.039 0.000 2.408 8 V HA 0.158 4.278 4.120 -0.000 0.000 0.267 8 V C 0.567 176.590 176.094 -0.119 0.000 1.047 8 V CA -0.154 62.085 62.300 -0.102 0.000 0.937 8 V CB 0.764 32.568 31.823 -0.033 0.000 0.999 8 V HN 0.888 nan 8.190 nan 0.000 0.472 9 L N 6.518 127.549 121.223 -0.320 0.000 2.145 9 L HA 0.266 4.606 4.340 -0.000 0.000 0.201 9 L C 0.722 177.489 176.870 -0.171 0.000 1.075 9 L CA 1.713 56.397 54.840 -0.259 0.000 0.773 9 L CB 0.498 42.307 42.059 -0.416 0.000 0.936 9 L HN 0.433 nan 8.230 nan 0.000 0.451 10 V N 1.015 120.785 119.914 -0.239 0.000 2.378 10 V HA 0.287 4.407 4.120 -0.000 0.000 0.288 10 V C -1.165 174.856 176.094 -0.122 0.000 1.016 10 V CA -0.768 61.431 62.300 -0.169 0.000 0.840 10 V CB 1.211 32.893 31.823 -0.236 0.000 0.994 10 V HN 0.194 nan 8.190 nan 0.000 0.431 11 D N 3.877 124.237 120.400 -0.068 0.000 2.443 11 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 11 D C 0.516 176.795 176.300 -0.036 0.000 1.097 11 D CA -0.147 53.824 54.000 -0.048 0.000 0.865 11 D CB 0.615 41.398 40.800 -0.028 0.000 1.034 11 D HN 0.357 nan 8.370 nan 0.000 0.511 12 N N 3.082 121.758 118.700 -0.039 0.000 2.389 12 N HA 0.199 4.939 4.740 -0.000 0.000 0.237 12 N C 0.419 175.918 175.510 -0.018 0.000 1.148 12 N CA 0.253 53.288 53.050 -0.024 0.000 0.854 12 N CB 0.571 39.044 38.487 -0.023 0.000 1.115 12 N HN 0.700 nan 8.380 nan 0.000 0.492 13 G N 0.195 108.984 108.800 -0.019 0.000 2.385 13 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.294 13 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.294 13 G C 1.041 175.933 174.900 -0.014 0.000 1.070 13 G CA 0.530 45.622 45.100 -0.014 0.000 1.172 13 G HN 0.652 nan 8.290 nan 0.000 0.516 14 G N -0.858 107.932 108.800 -0.017 0.000 2.900 14 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.223 14 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.223 14 G C 0.877 175.766 174.900 -0.018 0.000 1.293 14 G CA 1.329 46.420 45.100 -0.016 0.000 0.792 14 G HN 2.140 nan 8.290 nan 0.000 0.527 15 T N 0.692 115.237 114.554 -0.015 0.000 2.756 15 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 15 T C 0.974 175.664 174.700 -0.017 0.000 0.985 15 T CA 1.453 63.544 62.100 -0.014 0.000 0.955 15 T CB 0.442 69.304 68.868 -0.009 0.000 0.930 15 T HN 2.282 nan 8.240 nan 0.000 0.451 16 G N 4.228 113.015 108.800 -0.021 0.000 2.130 16 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 16 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 16 G C -0.296 174.578 174.900 -0.044 0.000 0.999 16 G CA -0.357 44.730 45.100 -0.023 0.000 0.686 16 G HN 0.698 nan 8.290 nan 0.000 0.515 17 D N -0.472 119.896 120.400 -0.055 0.000 2.339 17 D HA 0.501 5.141 4.640 -0.000 0.000 0.245 17 D C 0.503 176.725 176.300 -0.129 0.000 1.115 17 D CA 0.013 53.962 54.000 -0.085 0.000 0.917 17 D CB 1.769 42.527 40.800 -0.070 0.000 1.192 17 D HN 0.133 nan 8.370 nan 0.000 0.428 18 V N 1.844 121.631 119.914 -0.212 0.000 2.384 18 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 18 V C 0.414 176.329 176.094 -0.299 0.000 1.020 18 V CA -0.471 61.645 62.300 -0.307 0.000 0.850 18 V CB 1.742 33.190 31.823 -0.626 0.000 0.987 18 V HN 0.471 nan 8.190 nan 0.000 0.436 19 T N 4.319 118.736 114.554 -0.229 0.000 2.902 19 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 19 T C -0.655 173.900 174.700 -0.242 0.000 1.009 19 T CA -0.264 61.702 62.100 -0.224 0.000 1.051 19 T CB 1.855 70.648 68.868 -0.124 0.000 0.999 19 T HN 0.365 nan 8.240 nan 0.000 0.474 20 V N 2.106 121.818 119.914 -0.336 0.000 2.656 20 V HA 0.840 4.960 4.120 -0.000 0.000 0.307 20 V C -0.559 175.512 176.094 -0.039 0.000 1.051 20 V CA -0.530 61.628 62.300 -0.237 0.000 0.893 20 V CB 1.695 33.207 31.823 -0.518 0.000 0.999 20 V HN 1.080 nan 8.190 nan 0.000 0.426 21 A N 7.387 130.284 122.820 0.128 0.000 2.413 21 A HA 0.986 5.306 4.320 -0.000 0.000 0.307 21 A C -2.915 174.746 177.584 0.128 0.000 1.087 21 A CA -1.988 50.152 52.037 0.172 0.000 0.750 21 A CB 1.924 20.945 19.000 0.036 0.000 1.296 21 A HN 0.572 nan 8.150 nan 0.000 0.423 22 P HA 0.022 nan 4.420 nan 0.000 0.262 22 P C 0.526 177.652 177.300 -0.290 0.000 1.182 22 P CA 0.795 63.489 63.100 -0.676 0.000 0.761 22 P CB 0.851 31.665 31.700 -1.477 0.000 0.795 23 S N 0.806 116.447 115.700 -0.099 0.000 2.684 23 S HA 0.188 4.658 4.470 -0.000 0.000 0.268 23 S C 0.348 174.988 174.600 0.067 0.000 1.075 23 S CA -0.221 57.978 58.200 -0.002 0.000 1.184 23 S CB 0.121 63.357 63.200 0.060 0.000 1.129 23 S HN 0.465 nan 8.310 nan 0.000 0.630 24 N N -0.412 118.385 118.700 0.162 0.000 2.745 24 N HA 0.453 5.193 4.740 -0.000 0.000 0.256 24 N C -2.078 173.633 175.510 0.335 0.000 1.268 24 N CA -0.574 52.589 53.050 0.189 0.000 0.887 24 N CB 1.475 40.045 38.487 0.139 0.000 1.575 24 N HN 0.066 nan 8.380 nan 0.000 0.496 25 F N 1.142 121.135 119.950 0.072 0.000 2.856 25 F HA 0.548 5.075 4.527 0.000 0.000 0.333 25 F C 0.013 175.811 175.800 -0.004 0.000 1.200 25 F CA -0.328 57.688 58.000 0.026 0.000 1.128 25 F CB 0.063 39.120 39.000 0.095 0.000 1.172 25 F HN 0.567 nan 8.300 nan 0.000 0.511 26 A N 1.117 123.953 122.820 0.027 0.000 2.520 26 A HA 0.233 4.553 4.320 -0.000 0.000 0.245 26 A C 1.074 178.567 177.584 -0.152 0.000 1.072 26 A CA 0.668 52.674 52.037 -0.053 0.000 0.761 26 A CB -0.197 18.799 19.000 -0.007 0.000 1.004 26 A HN 0.541 nan 8.150 nan 0.000 0.499 27 N N 0.775 119.359 118.700 -0.192 0.000 2.776 27 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 27 N C 0.917 176.228 175.510 -0.332 0.000 1.112 27 N CA 1.881 54.805 53.050 -0.209 0.000 0.733 27 N CB -1.337 37.072 38.487 -0.130 0.000 1.097 27 N HN 2.089 nan 8.380 nan 0.000 0.558 28 G N -1.343 107.076 108.800 -0.636 0.000 2.166 28 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 28 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 28 G C 0.110 174.649 174.900 -0.602 0.000 0.986 28 G CA 0.542 45.086 45.100 -0.928 0.000 0.683 28 G HN 0.437 nan 8.290 nan 0.000 0.527 29 V N 1.173 120.866 119.914 -0.368 0.000 2.368 29 V HA 0.643 4.763 4.120 -0.000 0.000 0.266 29 V C 0.936 177.006 176.094 -0.039 0.000 1.045 29 V CA -0.264 61.956 62.300 -0.132 0.000 0.899 29 V CB 1.059 32.850 31.823 -0.052 0.000 1.006 29 V HN 0.945 nan 8.190 nan 0.000 0.470 30 A N 4.913 127.699 122.820 -0.056 0.000 2.409 30 A HA 0.495 4.815 4.320 -0.000 0.000 0.267 30 A C 0.149 177.637 177.584 -0.159 0.000 1.127 30 A CA -0.182 51.614 52.037 -0.402 0.000 0.795 30 A CB 0.231 18.602 19.000 -1.050 0.000 1.061 30 A HN 0.866 nan 8.150 nan 0.000 0.502 31 E N 2.941 123.153 120.200 0.020 0.000 2.212 31 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 31 E C -1.434 175.358 176.600 0.320 0.000 0.902 31 E CA -0.590 55.963 56.400 0.256 0.000 0.779 31 E CB 1.113 30.945 29.700 0.220 0.000 1.172 31 E HN 0.761 nan 8.360 nan 0.000 0.409 32 W N 4.881 126.363 121.300 0.303 0.000 2.736 32 W HA 0.575 5.235 4.660 -0.000 0.000 0.335 32 W C -0.350 176.239 176.519 0.117 0.000 1.059 32 W CA -0.820 56.661 57.345 0.227 0.000 1.226 32 W CB 1.747 31.354 29.460 0.245 0.000 1.416 32 W HN 0.403 nan 8.180 nan 0.000 0.505 33 I N 1.878 122.613 120.570 0.275 0.000 2.828 33 I HA 0.246 4.416 4.170 -0.000 0.000 0.302 33 I C 0.386 176.568 176.117 0.109 0.000 1.101 33 I CA -0.389 61.014 61.300 0.171 0.000 1.031 33 I CB 2.579 40.659 38.000 0.133 0.000 1.231 33 I HN 0.392 nan 8.210 nan 0.000 0.427 34 S N 2.780 118.541 115.700 0.103 0.000 2.681 34 S HA 0.271 4.741 4.470 -0.000 0.000 0.270 34 S C 0.140 174.775 174.600 0.058 0.000 1.209 34 S CA -0.523 57.717 58.200 0.066 0.000 0.988 34 S CB 1.490 64.760 63.200 0.118 0.000 1.006 34 S HN 0.547 nan 8.310 nan 0.000 0.558 35 S N 2.152 117.874 115.700 0.036 0.000 3.900 35 S HA 0.317 4.787 4.470 -0.000 0.000 0.248 35 S C -0.500 174.118 174.600 0.030 0.000 1.310 35 S CA -0.486 57.729 58.200 0.025 0.000 0.915 35 S CB -1.950 61.255 63.200 0.010 0.000 1.588 35 S HN 0.624 nan 8.310 nan 0.000 0.472 36 N N 0.117 118.837 118.700 0.033 0.000 3.020 36 N HA 0.198 4.938 4.740 -0.000 0.000 0.248 36 N C -1.104 174.414 175.510 0.013 0.000 1.480 36 N CA -0.670 52.394 53.050 0.023 0.000 0.874 36 N CB 1.550 40.056 38.487 0.031 0.000 1.433 36 N HN 0.453 nan 8.380 nan 0.000 0.530 37 S N -0.078 115.620 115.700 -0.003 0.000 2.579 37 S HA 0.196 4.666 4.470 -0.000 0.000 0.275 37 S C 1.099 175.698 174.600 -0.001 0.000 1.345 37 S CA -0.332 57.863 58.200 -0.008 0.000 1.031 37 S CB 1.216 64.400 63.200 -0.026 0.000 0.892 37 S HN 0.467 nan 8.310 nan 0.000 0.529 38 R N 0.888 121.392 120.500 0.008 0.000 2.241 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 38 R C 2.170 178.476 176.300 0.010 0.000 1.101 38 R CA 1.258 57.370 56.100 0.020 0.000 0.995 38 R CB -0.537 29.781 30.300 0.030 0.000 0.870 38 R HN 0.919 nan 8.270 nan 0.000 0.463 39 S N -0.481 115.213 115.700 -0.011 0.000 2.470 39 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 39 S C 1.480 176.050 174.600 -0.050 0.000 1.006 39 S CA 0.291 58.477 58.200 -0.023 0.000 0.934 39 S CB 0.283 63.457 63.200 -0.043 0.000 0.778 39 S HN 0.315 nan 8.310 nan 0.000 0.517 40 Q N 0.520 120.284 119.800 -0.060 0.000 2.189 40 Q HA 0.496 4.836 4.340 -0.000 0.000 0.223 40 Q C 0.368 176.317 176.000 -0.086 0.000 0.828 40 Q CA -0.084 55.667 55.803 -0.086 0.000 0.967 40 Q CB 0.889 29.574 28.738 -0.088 0.000 1.139 40 Q HN 0.630 nan 8.270 nan 0.000 0.497 41 A N 0.423 123.219 122.820 -0.040 0.000 2.366 41 A HA 0.286 4.606 4.320 -0.000 0.000 0.249 41 A C -0.924 176.642 177.584 -0.030 0.000 1.084 41 A CA -0.135 51.911 52.037 0.015 0.000 0.794 41 A CB 0.133 19.167 19.000 0.057 0.000 1.034 41 A HN 0.196 nan 8.150 nan 0.000 0.491 42 Y N 0.604 120.897 120.300 -0.011 0.000 2.316 42 Y HA 0.443 4.993 4.550 -0.000 0.000 0.331 42 Y C 0.663 176.570 175.900 0.011 0.000 1.083 42 Y CA 0.617 58.706 58.100 -0.018 0.000 1.206 42 Y CB 1.092 39.525 38.460 -0.045 0.000 1.195 42 Y HN 0.681 nan 8.280 nan 0.000 0.497 43 K N 2.282 122.778 120.400 0.160 0.000 2.422 43 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 43 K C -2.110 174.606 176.600 0.193 0.000 0.933 43 K CA -0.681 55.710 56.287 0.173 0.000 0.798 43 K CB 1.579 34.164 32.500 0.141 0.000 1.238 43 K HN 0.481 nan 8.250 nan 0.000 0.428 44 V N 2.730 122.805 119.914 0.268 0.000 2.638 44 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 44 V C -0.529 175.821 176.094 0.427 0.000 1.052 44 V CA -0.657 61.812 62.300 0.283 0.000 0.885 44 V CB 1.783 33.731 31.823 0.209 0.000 0.999 44 V HN 1.030 nan 8.190 nan 0.000 0.424 45 T N 0.385 115.146 114.554 0.345 0.000 2.916 45 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 45 T C -0.862 174.039 174.700 0.334 0.000 1.055 45 T CA -0.796 61.528 62.100 0.374 0.000 1.009 45 T CB 1.864 70.872 68.868 0.234 0.000 1.118 45 T HN 0.895 nan 8.240 nan 0.000 0.497 46 C N 2.389 121.887 119.300 0.329 0.000 2.782 46 C HA 0.900 5.360 4.460 -0.000 0.000 0.328 46 C C -0.613 174.480 174.990 0.171 0.000 1.145 46 C CA 0.258 59.437 59.018 0.268 0.000 1.358 46 C CB 0.522 28.478 27.740 0.360 0.000 1.841 46 C HN 1.478 nan 8.230 nan 0.000 0.477 47 S N 3.880 119.656 115.700 0.126 0.000 2.638 47 S HA 0.923 5.393 4.470 -0.000 0.000 0.274 47 S C -1.426 173.156 174.600 -0.031 0.000 1.157 47 S CA -0.546 57.674 58.200 0.033 0.000 0.826 47 S CB 1.481 64.674 63.200 -0.011 0.000 1.139 47 S HN 1.542 nan 8.310 nan 0.000 0.474 48 V N 0.632 120.455 119.914 -0.152 0.000 2.808 48 V HA 0.896 5.016 4.120 -0.000 0.000 0.308 48 V C -0.493 175.458 176.094 -0.238 0.000 1.099 48 V CA -0.919 61.168 62.300 -0.355 0.000 0.920 48 V CB 1.390 32.855 31.823 -0.596 0.000 1.014 48 V HN 1.318 nan 8.190 nan 0.000 0.425 49 R N 1.841 122.210 120.500 -0.219 0.000 2.734 49 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 49 R C -1.175 175.042 176.300 -0.138 0.000 1.021 49 R CA -0.952 55.058 56.100 -0.150 0.000 0.893 49 R CB 2.051 32.288 30.300 -0.105 0.000 1.244 49 R HN 0.625 nan 8.270 nan 0.000 0.464 50 Q N 1.272 121.007 119.800 -0.107 0.000 2.324 50 Q HA 0.116 4.456 4.340 -0.000 0.000 0.257 50 Q C 0.240 176.198 176.000 -0.070 0.000 1.080 50 Q CA 0.089 55.837 55.803 -0.091 0.000 0.907 50 Q CB 1.043 29.733 28.738 -0.081 0.000 1.274 50 Q HN 0.808 nan 8.270 nan 0.000 0.434 51 S N 1.609 117.272 115.700 -0.061 0.000 2.395 51 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 51 S C 0.859 175.440 174.600 -0.033 0.000 1.027 51 S CA 0.582 58.757 58.200 -0.042 0.000 0.965 51 S CB 0.087 63.269 63.200 -0.030 0.000 0.812 51 S HN 0.607 nan 8.310 nan 0.000 0.482 52 S N -0.271 115.408 115.700 -0.034 0.000 2.851 52 S HA 0.821 5.291 4.470 -0.000 0.000 0.313 52 S C 0.848 175.427 174.600 -0.034 0.000 1.163 52 S CA -0.351 57.834 58.200 -0.025 0.000 0.850 52 S CB 0.893 64.085 63.200 -0.013 0.000 1.245 52 S HN 0.432 nan 8.310 nan 0.000 0.558 53 A N -0.348 122.457 122.820 -0.025 0.000 2.119 53 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 53 A C 1.912 179.465 177.584 -0.051 0.000 1.153 53 A CA 1.529 53.547 52.037 -0.032 0.000 0.692 53 A CB -0.800 18.193 19.000 -0.013 0.000 0.799 53 A HN 0.722 nan 8.150 nan 0.000 0.458 54 Q N -0.807 118.968 119.800 -0.041 0.000 2.246 54 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 54 Q C -0.744 175.201 176.000 -0.092 0.000 0.851 54 Q CA 0.085 55.851 55.803 -0.061 0.000 0.945 54 Q CB 0.511 29.265 28.738 0.026 0.000 1.122 54 Q HN 0.529 nan 8.270 nan 0.000 0.508 55 N N -0.159 118.500 118.700 -0.068 0.000 2.284 55 N HA 0.423 5.163 4.740 -0.000 0.000 0.289 55 N C -1.268 174.204 175.510 -0.063 0.000 1.179 55 N CA -0.505 52.513 53.050 -0.053 0.000 0.774 55 N CB 1.694 40.171 38.487 -0.017 0.000 1.548 55 N HN -0.018 nan 8.380 nan 0.000 0.473 56 R N 0.825 121.291 120.500 -0.057 0.000 2.778 56 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 56 R C -0.449 175.816 176.300 -0.058 0.000 0.977 56 R CA -0.731 55.317 56.100 -0.086 0.000 0.950 56 R CB 2.165 32.389 30.300 -0.126 0.000 1.165 56 R HN 0.304 nan 8.270 nan 0.000 0.474 57 K N 1.959 122.304 120.400 -0.092 0.000 2.345 57 K HA 0.304 4.624 4.320 -0.000 0.000 0.255 57 K C -1.356 175.190 176.600 -0.090 0.000 0.934 57 K CA -0.634 55.636 56.287 -0.027 0.000 0.801 57 K CB 1.771 34.268 32.500 -0.006 0.000 1.137 57 K HN 0.407 nan 8.250 nan 0.000 0.424 58 Y N 0.909 121.213 120.300 0.005 0.000 2.313 58 Y HA 0.158 4.708 4.550 -0.000 0.000 0.332 58 Y C 0.476 176.388 175.900 0.019 0.000 1.071 58 Y CA 0.070 58.178 58.100 0.013 0.000 1.169 58 Y CB 1.610 40.078 38.460 0.014 0.000 1.192 58 Y HN 0.384 nan 8.280 nan 0.000 0.487 59 T N 5.877 120.517 114.554 0.144 0.000 2.770 59 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 59 T C -0.418 174.364 174.700 0.136 0.000 0.988 59 T CA -0.492 61.676 62.100 0.113 0.000 0.957 59 T CB 0.249 69.157 68.868 0.067 0.000 0.930 59 T HN 0.357 nan 8.240 nan 0.000 0.443 60 I N 3.423 124.069 120.570 0.126 0.000 2.436 60 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 60 I C -0.058 176.129 176.117 0.117 0.000 1.010 60 I CA -0.785 60.592 61.300 0.128 0.000 1.098 60 I CB 1.726 39.785 38.000 0.098 0.000 1.266 60 I HN 0.301 nan 8.210 nan 0.000 0.434 61 K N 5.264 125.747 120.400 0.137 0.000 2.371 61 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 61 K C -1.430 175.259 176.600 0.148 0.000 0.934 61 K CA -0.837 55.533 56.287 0.138 0.000 0.798 61 K CB 3.200 35.786 32.500 0.144 0.000 1.204 61 K HN 0.230 nan 8.250 nan 0.000 0.427 62 V N 1.851 121.847 119.914 0.136 0.000 2.789 62 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 62 V C -0.840 175.310 176.094 0.095 0.000 1.073 62 V CA -0.882 61.490 62.300 0.120 0.000 0.921 62 V CB 2.100 33.982 31.823 0.099 0.000 1.009 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 E N 2.113 122.343 120.200 0.049 0.000 2.210 63 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 63 E C -1.628 174.889 176.600 -0.138 0.000 0.883 63 E CA -0.588 55.751 56.400 -0.103 0.000 0.761 63 E CB 2.725 32.371 29.700 -0.090 0.000 1.156 63 E HN 0.414 nan 8.360 nan 0.000 0.412 64 V N 4.479 124.249 119.914 -0.240 0.000 2.588 64 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 64 V C -2.230 173.641 176.094 -0.373 0.000 1.042 64 V CA -1.930 60.187 62.300 -0.304 0.000 0.877 64 V CB 1.829 33.578 31.823 -0.122 0.000 0.996 64 V HN 0.595 nan 8.190 nan 0.000 0.425 65 P HA 0.165 nan 4.420 nan 0.000 0.275 65 P C -0.864 176.363 177.300 -0.120 0.000 1.227 65 P CA -0.517 62.418 63.100 -0.275 0.000 0.781 65 P CB 1.013 32.519 31.700 -0.325 0.000 0.906 66 K N 2.470 122.899 120.400 0.048 0.000 2.349 66 K HA 0.171 4.491 4.320 -0.000 0.000 0.288 66 K C 0.331 177.050 176.600 0.198 0.000 1.058 66 K CA -0.355 55.981 56.287 0.083 0.000 0.953 66 K CB 0.396 32.912 32.500 0.026 0.000 0.997 66 K HN 0.140 nan 8.250 nan 0.000 0.477 67 V N 3.562 123.542 119.914 0.110 0.000 3.085 67 V HA 0.079 4.199 4.120 -0.000 0.000 0.245 67 V C 0.614 176.796 176.094 0.146 0.000 1.114 67 V CA 0.647 63.020 62.300 0.123 0.000 1.108 67 V CB 0.169 32.038 31.823 0.077 0.000 0.798 67 V HN 0.915 nan 8.190 nan 0.000 0.471 68 A N 1.089 123.972 122.820 0.105 0.000 2.524 68 A HA 0.354 4.674 4.320 -0.000 0.000 0.250 68 A C 1.319 178.997 177.584 0.157 0.000 1.078 68 A CA 0.864 52.954 52.037 0.089 0.000 0.761 68 A CB -0.657 18.362 19.000 0.032 0.000 1.012 68 A HN 1.428 nan 8.150 nan 0.000 0.500 69 T N -0.764 113.882 114.554 0.153 0.000 5.334 69 T HA -0.295 4.055 4.350 -0.000 0.000 0.288 69 T C 0.242 175.108 174.700 0.276 0.000 1.733 69 T CA 1.482 63.699 62.100 0.194 0.000 2.925 69 T CB -2.452 66.532 68.868 0.194 0.000 1.649 69 T HN 1.424 nan 8.240 nan 0.000 1.007 70 Q N 0.701 120.639 119.800 0.231 0.000 2.386 70 Q HA 0.332 4.672 4.340 -0.000 0.000 0.282 70 Q C -0.683 175.280 176.000 -0.061 0.000 1.050 70 Q CA 0.605 56.431 55.803 0.038 0.000 0.918 70 Q CB 0.485 29.252 28.738 0.047 0.000 1.266 70 Q HN 0.526 nan 8.270 nan 0.000 0.423 71 T N 3.855 118.303 114.554 -0.178 0.000 2.788 71 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 71 T C -0.709 173.913 174.700 -0.128 0.000 1.009 71 T CA -0.586 61.443 62.100 -0.118 0.000 0.949 71 T CB 0.960 69.754 68.868 -0.125 0.000 0.946 71 T HN 0.448 nan 8.240 nan 0.000 0.453 72 V N 3.593 123.461 119.914 -0.078 0.000 2.485 72 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 72 V C 1.570 177.623 176.094 -0.068 0.000 1.022 72 V CA 0.953 63.213 62.300 -0.066 0.000 1.067 72 V CB 0.088 31.890 31.823 -0.034 0.000 0.967 72 V HN 1.228 nan 8.190 nan 0.000 0.479 73 G N 3.703 112.455 108.800 -0.079 0.000 2.176 73 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.253 73 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.253 73 G C 0.552 175.400 174.900 -0.086 0.000 0.979 73 G CA -0.072 44.987 45.100 -0.068 0.000 0.641 73 G HN 1.313 nan 8.290 nan 0.000 0.530 74 G N -0.989 107.739 108.800 -0.120 0.000 2.599 74 G HA2 0.561 4.521 3.960 -0.000 0.000 0.264 74 G HA3 0.561 4.521 3.960 -0.000 0.000 0.264 74 G C 0.097 174.905 174.900 -0.153 0.000 1.200 74 G CA 0.122 45.144 45.100 -0.130 0.000 0.896 74 G HN 0.902 nan 8.290 nan 0.000 0.536 75 V N 1.316 121.152 119.914 -0.129 0.000 2.353 75 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 75 V C 0.020 176.007 176.094 -0.178 0.000 1.049 75 V CA -0.072 62.154 62.300 -0.124 0.000 0.896 75 V CB 0.519 32.298 31.823 -0.072 0.000 1.025 75 V HN 0.703 nan 8.190 nan 0.000 0.475 76 E N 5.496 125.529 120.200 -0.278 0.000 2.129 76 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 76 E C -1.163 175.324 176.600 -0.189 0.000 0.900 76 E CA -0.678 55.466 56.400 -0.426 0.000 0.755 76 E CB 1.728 30.758 29.700 -1.117 0.000 1.117 76 E HN 0.302 nan 8.360 nan 0.000 0.410 77 L N 3.747 124.976 121.223 0.009 0.000 2.323 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 77 L C -2.062 174.952 176.870 0.241 0.000 1.012 77 L CA -2.481 52.431 54.840 0.120 0.000 0.820 77 L CB 0.875 42.974 42.059 0.067 0.000 1.334 77 L HN 0.460 nan 8.230 nan 0.000 0.427 78 P HA 0.140 nan 4.420 nan 0.000 0.271 78 P C 0.958 178.413 177.300 0.258 0.000 1.218 78 P CA -0.335 62.870 63.100 0.175 0.000 0.780 78 P CB 1.284 33.054 31.700 0.116 0.000 0.901 79 V N 2.409 122.436 119.914 0.188 0.000 2.380 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 79 V C 2.518 178.755 176.094 0.238 0.000 1.063 79 V CA 2.685 65.109 62.300 0.205 0.000 1.055 79 V CB -1.403 30.508 31.823 0.146 0.000 0.657 79 V HN 0.783 nan 8.190 nan 0.000 0.455 80 A N -0.637 122.295 122.820 0.187 0.000 2.168 80 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 80 A C 2.207 179.852 177.584 0.102 0.000 1.152 80 A CA 1.360 53.501 52.037 0.173 0.000 0.716 80 A CB -0.379 18.691 19.000 0.117 0.000 0.794 80 A HN 0.566 nan 8.150 nan 0.000 0.465 81 A N -2.453 120.407 122.820 0.066 0.000 2.178 81 A HA 0.153 4.473 4.320 -0.000 0.000 0.211 81 A C 1.291 178.684 177.584 -0.319 0.000 1.157 81 A CA 0.350 52.295 52.037 -0.154 0.000 0.780 81 A CB -0.488 18.358 19.000 -0.258 0.000 0.828 81 A HN 0.699 nan 8.150 nan 0.000 0.476 82 W N -0.166 121.130 121.300 -0.006 0.000 2.846 82 W HA 0.375 5.035 4.660 -0.000 0.000 0.391 82 W C 0.323 176.788 176.519 -0.090 0.000 1.011 82 W CA -0.344 56.977 57.345 -0.041 0.000 1.832 82 W CB 0.683 30.123 29.460 -0.035 0.000 1.151 82 W HN -0.037 nan 8.180 nan 0.000 0.582 83 R N -0.040 120.489 120.500 0.048 0.000 2.651 83 R HA 0.516 4.856 4.340 -0.000 0.000 0.278 83 R C -0.647 175.475 176.300 -0.297 0.000 1.010 83 R CA -0.598 55.394 56.100 -0.179 0.000 0.896 83 R CB 2.279 32.401 30.300 -0.297 0.000 1.211 83 R HN -0.283 nan 8.270 nan 0.000 0.456 84 S N 1.454 116.925 115.700 -0.381 0.000 2.549 84 S HA 0.561 5.031 4.470 -0.000 0.000 0.297 84 S C -1.328 173.021 174.600 -0.418 0.000 1.115 84 S CA -0.526 57.526 58.200 -0.247 0.000 1.059 84 S CB 0.875 64.009 63.200 -0.110 0.000 1.046 84 S HN 0.360 nan 8.310 nan 0.000 0.506 85 Y N 1.437 121.749 120.300 0.020 0.000 2.361 85 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 85 Y C -0.424 175.495 175.900 0.032 0.000 0.965 85 Y CA -0.909 57.209 58.100 0.029 0.000 1.091 85 Y CB 1.293 39.770 38.460 0.029 0.000 1.182 85 Y HN 0.488 nan 8.280 nan 0.000 0.450 86 L N 4.011 125.335 121.223 0.169 0.000 2.334 86 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 86 L C -1.114 175.830 176.870 0.123 0.000 1.014 86 L CA -0.396 54.515 54.840 0.118 0.000 0.815 86 L CB 1.562 43.671 42.059 0.084 0.000 1.268 86 L HN 0.688 nan 8.230 nan 0.000 0.428 87 N N 5.485 124.242 118.700 0.095 0.000 2.558 87 N HA 0.439 5.179 4.740 -0.000 0.000 0.285 87 N C -1.800 173.750 175.510 0.067 0.000 1.112 87 N CA -0.290 52.811 53.050 0.084 0.000 0.857 87 N CB 1.260 39.791 38.487 0.075 0.000 1.376 87 N HN 0.688 nan 8.380 nan 0.000 0.526 88 M N 1.709 121.350 119.600 0.068 0.000 2.383 88 M HA 0.428 4.908 4.480 -0.000 0.000 0.325 88 M C -0.577 175.763 176.300 0.067 0.000 1.092 88 M CA -0.596 54.739 55.300 0.058 0.000 0.961 88 M CB 2.498 35.127 32.600 0.050 0.000 1.672 88 M HN 0.120 nan 8.290 nan 0.000 0.438 89 E N 2.556 122.792 120.200 0.060 0.000 2.199 89 E HA 0.523 4.873 4.350 -0.000 0.000 0.265 89 E C -1.729 174.914 176.600 0.072 0.000 0.882 89 E CA -0.848 55.593 56.400 0.070 0.000 0.759 89 E CB 2.971 32.703 29.700 0.052 0.000 1.148 89 E HN 0.372 nan 8.360 nan 0.000 0.412 90 L N 2.727 124.014 121.223 0.107 0.000 2.319 90 L HA 0.397 4.737 4.340 -0.000 0.000 0.281 90 L C -0.901 176.047 176.870 0.129 0.000 1.005 90 L CA -0.083 54.821 54.840 0.106 0.000 0.828 90 L CB 1.738 43.858 42.059 0.102 0.000 1.227 90 L HN 0.356 nan 8.230 nan 0.000 0.415 91 T N 6.851 121.456 114.554 0.085 0.000 2.749 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 91 T C -0.151 174.593 174.700 0.072 0.000 0.970 91 T CA -0.024 62.117 62.100 0.069 0.000 0.980 91 T CB 0.372 69.267 68.868 0.045 0.000 0.924 91 T HN 0.414 nan 8.240 nan 0.000 0.456 92 I N 5.375 125.991 120.570 0.077 0.000 2.436 92 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 92 I C -2.440 173.698 176.117 0.035 0.000 1.010 92 I CA -2.824 58.520 61.300 0.072 0.000 1.098 92 I CB 2.373 40.440 38.000 0.111 0.000 1.266 92 I HN 0.281 nan 8.210 nan 0.000 0.434 93 P HA 0.065 nan 4.420 nan 0.000 0.267 93 P C 1.116 178.353 177.300 -0.106 0.000 1.200 93 P CA -0.063 63.043 63.100 0.009 0.000 0.772 93 P CB 0.530 32.318 31.700 0.147 0.000 0.855 94 I N -1.924 118.455 120.570 -0.319 0.000 2.850 94 I HA -0.172 3.998 4.170 -0.000 0.000 0.266 94 I C 0.817 176.634 176.117 -0.501 0.000 1.257 94 I CA 1.490 62.542 61.300 -0.413 0.000 1.465 94 I CB -0.802 36.894 38.000 -0.507 0.000 1.091 94 I HN 0.128 nan 8.210 nan 0.000 0.467 95 F N 2.327 122.285 119.950 0.014 0.000 2.710 95 F HA 0.356 4.883 4.527 -0.000 0.000 0.298 95 F C 1.877 177.686 175.800 0.015 0.000 1.137 95 F CA -0.141 57.867 58.000 0.013 0.000 1.444 95 F CB -0.659 38.347 39.000 0.010 0.000 1.111 95 F HN 0.017 nan 8.300 nan 0.000 0.580 96 A N 1.115 124.000 122.820 0.107 0.000 2.492 96 A HA 0.383 4.702 4.320 -0.000 0.000 0.254 96 A C 0.861 178.483 177.584 0.064 0.000 1.091 96 A CA -0.040 52.052 52.037 0.091 0.000 0.768 96 A CB -0.442 18.599 19.000 0.068 0.000 1.028 96 A HN 0.314 nan 8.150 nan 0.000 0.498 97 T N 1.036 115.628 114.554 0.064 0.000 2.729 97 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 97 T C 1.051 175.773 174.700 0.036 0.000 1.013 97 T CA -0.004 62.124 62.100 0.047 0.000 0.957 97 T CB 0.226 69.120 68.868 0.044 0.000 1.130 97 T HN 0.507 nan 8.240 nan 0.000 0.526 98 N N 0.322 119.040 118.700 0.029 0.000 2.188 98 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 98 N C 2.240 177.760 175.510 0.016 0.000 1.018 98 N CA 1.263 54.327 53.050 0.023 0.000 0.858 98 N CB -0.852 37.646 38.487 0.019 0.000 0.989 98 N HN 0.612 nan 8.380 nan 0.000 0.426 99 S N 0.987 116.698 115.700 0.017 0.000 2.368 99 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 99 S C 1.232 175.840 174.600 0.013 0.000 1.030 99 S CA 1.071 59.279 58.200 0.012 0.000 0.999 99 S CB -0.277 62.931 63.200 0.014 0.000 0.844 99 S HN 0.335 nan 8.310 nan 0.000 0.459 100 D N 1.123 121.536 120.400 0.022 0.000 2.104 100 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 100 D C 2.074 178.384 176.300 0.016 0.000 0.994 100 D CA 1.022 55.037 54.000 0.025 0.000 0.830 100 D CB -0.623 40.201 40.800 0.041 0.000 0.959 100 D HN 0.367 nan 8.370 nan 0.000 0.452 101 C N 0.772 120.082 119.300 0.016 0.000 2.422 101 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 101 C C 2.587 177.566 174.990 -0.018 0.000 1.305 101 C CA 0.187 59.206 59.018 0.002 0.000 1.757 101 C CB -0.831 26.916 27.740 0.011 0.000 1.962 101 C HN 0.390 nan 8.230 nan 0.000 0.499 102 E N 0.392 120.585 120.200 -0.013 0.000 2.077 102 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 102 E C 2.007 178.595 176.600 -0.020 0.000 0.989 102 E CA 0.991 57.379 56.400 -0.020 0.000 0.800 102 E CB -0.186 29.506 29.700 -0.012 0.000 0.746 102 E HN 0.582 nan 8.360 nan 0.000 0.452 103 L N 0.623 121.839 121.223 -0.011 0.000 2.093 103 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 103 L C 2.034 178.896 176.870 -0.013 0.000 1.085 103 L CA 1.110 55.945 54.840 -0.009 0.000 0.755 103 L CB -0.029 42.030 42.059 -0.001 0.000 0.904 103 L HN 0.152 nan 8.230 nan 0.000 0.435 104 I N -1.682 118.879 120.570 -0.014 0.000 2.286 104 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 104 I C 2.277 178.372 176.117 -0.037 0.000 1.115 104 I CA 0.979 62.267 61.300 -0.019 0.000 1.392 104 I CB -0.324 37.666 38.000 -0.017 0.000 1.065 104 I HN 0.067 nan 8.210 nan 0.000 0.418 105 V N 0.950 120.834 119.914 -0.050 0.000 2.358 105 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 105 V C 2.410 178.476 176.094 -0.046 0.000 1.047 105 V CA 1.755 64.017 62.300 -0.063 0.000 1.035 105 V CB -0.641 31.137 31.823 -0.075 0.000 0.658 105 V HN 0.390 nan 8.190 nan 0.000 0.452 106 K N 0.218 120.597 120.400 -0.034 0.000 2.097 106 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 106 K C 2.313 178.900 176.600 -0.022 0.000 1.050 106 K CA 1.363 57.634 56.287 -0.026 0.000 0.938 106 K CB -0.375 32.113 32.500 -0.020 0.000 0.718 106 K HN 0.471 nan 8.250 nan 0.000 0.442 107 A N 1.413 124.222 122.820 -0.020 0.000 1.902 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 107 A C 2.136 179.710 177.584 -0.017 0.000 1.181 107 A CA 1.433 53.461 52.037 -0.015 0.000 0.623 107 A CB -0.414 18.580 19.000 -0.010 0.000 0.818 107 A HN 0.187 nan 8.150 nan 0.000 0.443 108 M N -0.240 119.345 119.600 -0.024 0.000 2.117 108 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 108 M C 2.450 178.735 176.300 -0.024 0.000 1.065 108 M CA 1.877 57.162 55.300 -0.025 0.000 1.114 108 M CB -0.311 32.266 32.600 -0.039 0.000 1.361 108 M HN 0.697 nan 8.290 nan 0.000 0.408 109 Q N -1.132 118.651 119.800 -0.028 0.000 2.378 109 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 109 Q C 1.847 177.836 176.000 -0.018 0.000 0.954 109 Q CA 1.198 56.986 55.803 -0.025 0.000 0.901 109 Q CB -0.486 28.234 28.738 -0.030 0.000 0.981 109 Q HN 0.514 nan 8.270 nan 0.000 0.483 110 G N 2.119 110.909 108.800 -0.017 0.000 2.402 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 110 G C 1.419 176.312 174.900 -0.011 0.000 1.162 110 G CA 0.650 45.742 45.100 -0.013 0.000 0.777 110 G HN 0.293 nan 8.290 nan 0.000 0.539 111 L N 0.185 121.401 121.223 -0.011 0.000 2.089 111 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 111 L C 2.192 179.058 176.870 -0.006 0.000 1.079 111 L CA 1.638 56.474 54.840 -0.008 0.000 0.758 111 L CB -0.122 41.933 42.059 -0.006 0.000 0.891 111 L HN 0.214 nan 8.230 nan 0.000 0.433 112 L N -1.162 120.057 121.223 -0.007 0.000 2.640 112 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 112 L C 0.950 177.818 176.870 -0.005 0.000 1.123 112 L CA -0.286 54.552 54.840 -0.004 0.000 0.900 112 L CB -0.330 41.728 42.059 -0.002 0.000 1.146 112 L HN 0.074 nan 8.230 nan 0.000 0.484 113 K N 1.308 121.704 120.400 -0.007 0.000 2.469 113 K HA -0.025 4.295 4.320 -0.000 0.000 0.274 113 K C -0.348 176.249 176.600 -0.005 0.000 0.983 113 K CA -0.234 56.049 56.287 -0.007 0.000 0.974 113 K CB 0.551 33.046 32.500 -0.009 0.000 0.913 113 K HN -0.086 nan 8.250 nan 0.000 0.493 114 D N 1.376 121.774 120.400 -0.004 0.000 2.472 114 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 114 D C 1.114 177.412 176.300 -0.004 0.000 1.141 114 D CA 1.682 55.681 54.000 -0.002 0.000 0.875 114 D CB 0.825 41.624 40.800 -0.001 0.000 1.192 114 D HN 0.773 nan 8.370 nan 0.000 0.450 115 G N 2.378 111.175 108.800 -0.004 0.000 2.299 115 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 115 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 115 G C 0.540 175.432 174.900 -0.013 0.000 1.027 115 G CA -0.212 44.883 45.100 -0.007 0.000 0.619 115 G HN 0.531 nan 8.290 nan 0.000 0.513 116 N N 2.078 120.771 118.700 -0.012 0.000 2.482 116 N HA 0.376 5.116 4.740 -0.000 0.000 0.260 116 N C -0.734 174.763 175.510 -0.021 0.000 1.236 116 N CA -1.141 51.899 53.050 -0.017 0.000 0.938 116 N CB 1.128 39.606 38.487 -0.014 0.000 1.128 116 N HN 0.147 nan 8.380 nan 0.000 0.448 117 P HA -0.154 nan 4.420 nan 0.000 0.215 117 P C 1.331 178.616 177.300 -0.025 0.000 1.157 117 P CA 1.207 64.282 63.100 -0.041 0.000 0.874 117 P CB 0.283 31.948 31.700 -0.058 0.000 0.790 118 I N 1.045 121.606 120.570 -0.015 0.000 2.142 118 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 118 I C -0.263 175.856 176.117 0.004 0.000 1.078 118 I CA 1.930 63.229 61.300 -0.003 0.000 1.343 118 I CB -3.138 34.862 38.000 0.000 0.000 1.046 118 I HN 0.079 nan 8.210 nan 0.000 0.405 119 P HA -0.070 nan 4.420 nan 0.000 0.218 119 P C 1.645 178.953 177.300 0.012 0.000 1.149 119 P CA 1.562 64.668 63.100 0.009 0.000 0.817 119 P CB -0.116 31.587 31.700 0.006 0.000 0.785 120 S N -0.695 115.010 115.700 0.008 0.000 2.527 120 S HA 0.190 4.660 4.470 -0.000 0.000 0.222 120 S C 2.108 176.726 174.600 0.030 0.000 0.985 120 S CA 0.576 58.785 58.200 0.015 0.000 0.921 120 S CB -0.852 62.352 63.200 0.007 0.000 0.772 120 S HN 0.100 nan 8.310 nan 0.000 0.529 121 A N 2.353 125.190 122.820 0.028 0.000 1.874 121 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 121 A C 2.095 179.709 177.584 0.050 0.000 1.189 121 A CA 0.889 52.959 52.037 0.055 0.000 0.615 121 A CB -0.702 18.325 19.000 0.046 0.000 0.830 121 A HN 0.489 nan 8.150 nan 0.000 0.443 122 I N 0.027 120.617 120.570 0.033 0.000 2.163 122 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 122 I C 2.888 179.021 176.117 0.026 0.000 1.085 122 I CA 1.276 62.593 61.300 0.028 0.000 1.347 122 I CB -0.317 37.697 38.000 0.024 0.000 1.044 122 I HN 0.347 nan 8.210 nan 0.000 0.408 123 A N 0.349 123.184 122.820 0.026 0.000 2.067 123 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 123 A C 2.147 179.746 177.584 0.025 0.000 1.158 123 A CA 1.486 53.537 52.037 0.023 0.000 0.661 123 A CB -0.480 18.533 19.000 0.022 0.000 0.801 123 A HN 0.443 nan 8.150 nan 0.000 0.452 124 A N -1.233 121.607 122.820 0.035 0.000 2.423 124 A HA 0.345 4.665 4.320 -0.000 0.000 0.246 124 A C 0.690 178.292 177.584 0.030 0.000 1.278 124 A CA 0.136 52.195 52.037 0.037 0.000 0.903 124 A CB -0.346 18.692 19.000 0.063 0.000 0.997 124 A HN 0.383 nan 8.150 nan 0.000 0.510 125 N N -0.024 118.690 118.700 0.024 0.000 2.754 125 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 125 N C -0.513 175.011 175.510 0.022 0.000 1.093 125 N CA 1.218 54.276 53.050 0.014 0.000 0.699 125 N CB -1.263 37.224 38.487 -0.001 0.000 1.016 125 N HN 0.485 nan 8.380 nan 0.000 0.552 126 S N -1.826 113.903 115.700 0.048 0.000 2.709 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.302 126 S C 0.860 175.514 174.600 0.090 0.000 1.127 126 S CA -0.219 58.025 58.200 0.073 0.000 0.905 126 S CB 2.284 65.570 63.200 0.143 0.000 1.151 126 S HN 0.367 nan 8.310 nan 0.000 0.510 127 G N 0.031 108.902 108.800 0.118 0.000 2.702 127 G HA2 0.618 4.578 3.960 -0.000 0.000 0.254 127 G HA3 0.618 4.578 3.960 -0.000 0.000 0.254 127 G C -0.761 174.247 174.900 0.180 0.000 1.380 127 G CA -0.552 44.616 45.100 0.114 0.000 1.042 127 G HN 0.496 nan 8.290 nan 0.000 0.557 128 I N 0.460 121.104 120.570 0.124 0.000 2.440 128 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 128 I C -0.248 175.963 176.117 0.156 0.000 0.995 128 I CA -0.444 60.892 61.300 0.061 0.000 1.306 128 I CB 0.651 38.654 38.000 0.005 0.000 1.407 128 I HN 0.675 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 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