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 2bq5_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMKL 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 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.863 116.622 115.700 0.098 0.000 2.533 2 S HA 0.552 5.022 4.470 -0.000 0.000 0.271 2 S C 0.022 174.714 174.600 0.153 0.000 1.143 2 S CA -0.353 57.931 58.200 0.140 0.000 0.891 2 S CB 1.391 64.694 63.200 0.171 0.000 1.105 2 S HN 1.080 nan 8.310 nan 0.000 0.468 3 N N 0.746 119.558 118.700 0.188 0.000 2.234 3 N HA 0.100 4.840 4.740 -0.000 0.000 0.227 3 N C -0.524 175.195 175.510 0.348 0.000 1.151 3 N CA -0.180 52.987 53.050 0.194 0.000 0.865 3 N CB -0.036 38.534 38.487 0.139 0.000 1.066 3 N HN 0.419 nan 8.380 nan 0.000 0.515 4 F N 2.782 122.813 119.950 0.135 0.000 2.578 4 F HA 0.397 4.924 4.527 0.000 0.000 0.314 4 F C 0.145 176.038 175.800 0.155 0.000 1.225 4 F CA -0.920 57.143 58.000 0.104 0.000 1.215 4 F CB -0.376 38.553 39.000 -0.117 0.000 1.448 4 F HN 0.001 nan 8.300 nan 0.000 0.548 5 T N -0.377 114.325 114.554 0.247 0.000 2.938 5 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 5 T C -0.335 174.565 174.700 0.333 0.000 1.028 5 T CA -0.905 61.290 62.100 0.159 0.000 1.005 5 T CB 1.694 70.658 68.868 0.159 0.000 1.157 5 T HN 0.476 nan 8.240 nan 0.000 0.550 6 Q N 0.438 120.358 119.800 0.200 0.000 2.260 6 Q HA 0.654 4.994 4.340 -0.000 0.000 0.242 6 Q C -0.924 175.214 176.000 0.230 0.000 0.932 6 Q CA -0.966 54.964 55.803 0.212 0.000 0.891 6 Q CB 0.842 29.601 28.738 0.035 0.000 1.222 6 Q HN 0.771 nan 8.270 nan 0.000 0.453 7 F N -2.331 117.594 119.950 -0.040 0.000 2.745 7 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 7 F C -1.601 174.134 175.800 -0.109 0.000 1.155 7 F CA -1.641 56.306 58.000 -0.089 0.000 0.937 7 F CB 0.648 39.562 39.000 -0.143 0.000 1.361 7 F HN 0.281 nan 8.300 nan 0.000 0.472 8 V N 2.869 122.775 119.914 -0.014 0.000 2.408 8 V HA 0.159 4.279 4.120 -0.000 0.000 0.267 8 V C 0.549 176.602 176.094 -0.068 0.000 1.047 8 V CA -0.170 62.057 62.300 -0.122 0.000 0.937 8 V CB 0.793 32.593 31.823 -0.040 0.000 0.999 8 V HN 0.866 nan 8.190 nan 0.000 0.472 9 L N 6.599 127.664 121.223 -0.264 0.000 2.168 9 L HA 0.295 4.635 4.340 -0.000 0.000 0.203 9 L C 0.637 177.468 176.870 -0.065 0.000 1.078 9 L CA 1.701 56.467 54.840 -0.123 0.000 0.780 9 L CB 0.529 42.447 42.059 -0.236 0.000 0.939 9 L HN 0.432 nan 8.230 nan 0.000 0.451 10 V N 1.053 120.881 119.914 -0.142 0.000 2.444 10 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 10 V C -1.202 174.839 176.094 -0.088 0.000 1.022 10 V CA -0.881 61.364 62.300 -0.092 0.000 0.850 10 V CB 1.432 33.184 31.823 -0.119 0.000 0.992 10 V HN 0.091 nan 8.190 nan 0.000 0.426 11 D N 4.047 124.420 120.400 -0.046 0.000 2.427 11 D HA 0.274 4.914 4.640 -0.000 0.000 0.226 11 D C -0.348 175.933 176.300 -0.031 0.000 1.076 11 D CA -0.266 53.710 54.000 -0.040 0.000 0.849 11 D CB 0.731 41.517 40.800 -0.023 0.000 1.052 11 D HN 0.443 nan 8.370 nan 0.000 0.515 12 N N 3.276 121.953 118.700 -0.038 0.000 2.990 12 N HA 0.373 5.113 4.740 -0.000 0.000 0.288 12 N C 0.796 176.291 175.510 -0.025 0.000 1.624 12 N CA -0.026 53.007 53.050 -0.027 0.000 0.961 12 N CB 1.059 39.528 38.487 -0.030 0.000 1.259 12 N HN 0.737 nan 8.380 nan 0.000 0.489 13 G N 1.126 109.914 108.800 -0.021 0.000 2.514 13 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.265 13 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.265 13 G C 0.757 175.643 174.900 -0.023 0.000 1.150 13 G CA 0.091 45.180 45.100 -0.019 0.000 0.959 13 G HN 0.482 nan 8.290 nan 0.000 0.556 14 G N -0.712 108.074 108.800 -0.023 0.000 2.709 14 G HA2 0.508 4.468 3.960 -0.000 0.000 0.208 14 G HA3 0.508 4.468 3.960 -0.000 0.000 0.208 14 G C 0.717 175.597 174.900 -0.032 0.000 1.129 14 G CA 1.871 46.955 45.100 -0.026 0.000 0.793 14 G HN 1.887 nan 8.290 nan 0.000 0.524 15 T N -3.231 111.304 114.554 -0.031 0.000 2.848 15 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 15 T C 0.523 175.200 174.700 -0.038 0.000 0.995 15 T CA 0.122 62.200 62.100 -0.036 0.000 0.970 15 T CB 1.932 70.782 68.868 -0.029 0.000 0.976 15 T HN 1.165 nan 8.240 nan 0.000 0.441 16 G N 1.818 110.589 108.800 -0.050 0.000 2.175 16 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.182 16 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.182 16 G C -0.522 174.332 174.900 -0.076 0.000 1.003 16 G CA -0.615 44.453 45.100 -0.052 0.000 0.666 16 G HN 0.791 nan 8.290 nan 0.000 0.506 17 D N 0.736 121.085 120.400 -0.086 0.000 2.390 17 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 17 D C 0.601 176.794 176.300 -0.179 0.000 1.144 17 D CA 0.090 54.021 54.000 -0.116 0.000 0.880 17 D CB 1.831 42.573 40.800 -0.096 0.000 1.182 17 D HN 0.125 nan 8.370 nan 0.000 0.451 18 V N 3.071 122.831 119.914 -0.256 0.000 2.406 18 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 18 V C 0.749 176.617 176.094 -0.378 0.000 1.043 18 V CA -0.140 61.910 62.300 -0.417 0.000 0.915 18 V CB 1.390 32.763 31.823 -0.751 0.000 0.988 18 V HN 0.473 nan 8.190 nan 0.000 0.466 19 T N 4.556 118.910 114.554 -0.333 0.000 2.855 19 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 19 T C -0.710 173.791 174.700 -0.332 0.000 1.007 19 T CA -0.261 61.647 62.100 -0.319 0.000 1.009 19 T CB 1.840 70.581 68.868 -0.212 0.000 0.983 19 T HN 0.376 nan 8.240 nan 0.000 0.455 20 V N 2.419 122.067 119.914 -0.444 0.000 2.656 20 V HA 0.868 4.988 4.120 -0.000 0.000 0.307 20 V C -0.613 175.387 176.094 -0.157 0.000 1.051 20 V CA -0.488 61.619 62.300 -0.321 0.000 0.893 20 V CB 1.671 33.209 31.823 -0.475 0.000 0.999 20 V HN 1.070 nan 8.190 nan 0.000 0.426 21 A N 6.793 129.626 122.820 0.021 0.000 2.435 21 A HA 0.944 5.264 4.320 -0.000 0.000 0.304 21 A C -2.973 174.576 177.584 -0.059 0.000 1.064 21 A CA -2.005 50.059 52.037 0.044 0.000 0.727 21 A CB 1.927 20.900 19.000 -0.045 0.000 1.284 21 A HN 0.626 nan 8.150 nan 0.000 0.415 22 P HA -0.052 nan 4.420 nan 0.000 0.259 22 P C 0.695 177.804 177.300 -0.318 0.000 1.163 22 P CA 1.167 63.761 63.100 -0.842 0.000 0.760 22 P CB 0.725 31.591 31.700 -1.391 0.000 0.762 23 S N 2.021 117.630 115.700 -0.151 0.000 2.807 23 S HA 0.130 4.600 4.470 -0.000 0.000 0.247 23 S C 0.485 175.124 174.600 0.066 0.000 1.078 23 S CA -0.057 58.136 58.200 -0.013 0.000 0.867 23 S CB 0.117 63.332 63.200 0.026 0.000 0.797 23 S HN 0.587 nan 8.310 nan 0.000 0.515 24 N N -0.542 118.239 118.700 0.134 0.000 2.710 24 N HA 0.267 5.007 4.740 -0.000 0.000 0.257 24 N C -2.201 173.438 175.510 0.215 0.000 1.327 24 N CA -0.385 52.764 53.050 0.166 0.000 0.861 24 N CB 1.584 40.132 38.487 0.103 0.000 1.532 24 N HN 0.176 nan 8.380 nan 0.000 0.499 25 F N 1.478 121.390 119.950 -0.065 0.000 2.556 25 F HA 0.546 5.073 4.527 -0.000 0.000 0.384 25 F C -0.825 174.885 175.800 -0.150 0.000 1.493 25 F CA -0.773 57.088 58.000 -0.231 0.000 1.119 25 F CB -0.277 38.410 39.000 -0.522 0.000 1.280 25 F HN 0.610 nan 8.300 nan 0.000 0.525 26 A N 1.065 123.930 122.820 0.075 0.000 2.327 26 A HA 0.470 4.790 4.320 -0.000 0.000 0.283 26 A C 0.789 178.356 177.584 -0.027 0.000 1.127 26 A CA 0.246 52.262 52.037 -0.035 0.000 0.810 26 A CB -0.019 18.978 19.000 -0.005 0.000 1.066 26 A HN 0.664 nan 8.150 nan 0.000 0.492 27 N N 0.453 119.096 118.700 -0.094 0.000 2.776 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 27 N C 0.759 176.237 175.510 -0.052 0.000 1.112 27 N CA 0.787 53.798 53.050 -0.065 0.000 0.733 27 N CB -1.212 37.266 38.487 -0.015 0.000 1.097 27 N HN 2.013 nan 8.380 nan 0.000 0.558 28 G N -1.024 107.694 108.800 -0.138 0.000 2.179 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 28 G C -0.091 174.976 174.900 0.279 0.000 1.010 28 G CA 0.412 45.506 45.100 -0.009 0.000 0.736 28 G HN 0.420 nan 8.290 nan 0.000 0.513 29 V N 0.623 120.718 119.914 0.300 0.000 2.326 29 V HA 0.746 4.866 4.120 -0.000 0.000 0.281 29 V C 0.701 176.914 176.094 0.199 0.000 1.015 29 V CA -0.559 61.878 62.300 0.228 0.000 0.823 29 V CB 1.204 33.111 31.823 0.140 0.000 1.009 29 V HN 1.039 nan 8.190 nan 0.000 0.436 30 A N 4.245 126.989 122.820 -0.127 0.000 2.401 30 A HA 0.638 4.958 4.320 -0.000 0.000 0.259 30 A C 0.031 177.525 177.584 -0.150 0.000 1.103 30 A CA -0.115 51.540 52.037 -0.636 0.000 0.789 30 A CB 0.465 18.850 19.000 -1.026 0.000 1.035 30 A HN 0.876 nan 8.150 nan 0.000 0.491 31 E N 2.220 122.331 120.200 -0.149 0.000 2.272 31 E HA 0.470 4.820 4.350 -0.000 0.000 0.269 31 E C -1.633 174.967 176.600 0.000 0.000 0.877 31 E CA -0.574 55.886 56.400 0.099 0.000 0.755 31 E CB 1.245 31.020 29.700 0.125 0.000 1.192 31 E HN 0.752 nan 8.360 nan 0.000 0.422 32 W N 4.699 126.092 121.300 0.154 0.000 2.761 32 W HA 0.548 5.208 4.660 -0.000 0.000 0.340 32 W C -0.664 175.874 176.519 0.031 0.000 1.072 32 W CA -0.799 56.584 57.345 0.063 0.000 1.215 32 W CB 1.842 31.356 29.460 0.090 0.000 1.420 32 W HN 0.369 nan 8.180 nan 0.000 0.519 33 I N 1.980 122.664 120.570 0.191 0.000 2.656 33 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 33 I C 0.492 176.639 176.117 0.049 0.000 1.144 33 I CA -0.707 60.663 61.300 0.116 0.000 1.038 33 I CB 1.697 39.746 38.000 0.082 0.000 1.244 33 I HN 0.337 nan 8.210 nan 0.000 0.420 34 S N 3.919 119.646 115.700 0.044 0.000 2.608 34 S HA 0.374 4.844 4.470 -0.000 0.000 0.261 34 S C 0.346 174.942 174.600 -0.007 0.000 1.314 34 S CA -0.203 57.982 58.200 -0.024 0.000 0.992 34 S CB 1.518 64.699 63.200 -0.032 0.000 0.935 34 S HN 0.650 nan 8.310 nan 0.000 0.564 35 S N 0.979 116.658 115.700 -0.035 0.000 2.655 35 S HA 0.440 4.910 4.470 -0.000 0.000 0.265 35 S C 0.278 174.872 174.600 -0.010 0.000 1.240 35 S CA -0.186 58.000 58.200 -0.023 0.000 0.986 35 S CB -0.614 62.565 63.200 -0.036 0.000 0.985 35 S HN 0.940 nan 8.310 nan 0.000 0.562 36 N N -0.402 118.292 118.700 -0.010 0.000 6.932 36 N HA -0.184 4.556 4.740 -0.000 0.000 0.423 36 N C -0.859 174.651 175.510 0.000 0.000 0.940 36 N CA 0.805 53.851 53.050 -0.006 0.000 1.283 36 N CB -1.299 37.182 38.487 -0.009 0.000 0.827 36 N HN 0.676 nan 8.380 nan 0.000 0.267 37 S N 0.829 116.528 115.700 -0.002 0.000 3.298 37 S HA -0.162 4.308 4.470 -0.000 0.000 0.389 37 S C 1.521 176.124 174.600 0.004 0.000 1.186 37 S CA 0.694 58.893 58.200 -0.001 0.000 1.034 37 S CB 0.409 63.604 63.200 -0.008 0.000 0.735 37 S HN 0.530 nan 8.310 nan 0.000 0.510 38 R N 4.006 124.510 120.500 0.008 0.000 2.127 38 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 38 R C 2.267 178.572 176.300 0.008 0.000 1.134 38 R CA 2.209 58.318 56.100 0.015 0.000 0.975 38 R CB -1.047 29.264 30.300 0.018 0.000 0.865 38 R HN 0.718 nan 8.270 nan 0.000 0.447 39 S N -0.576 115.123 115.700 -0.001 0.000 2.465 39 S HA -0.159 4.311 4.470 -0.000 0.000 0.241 39 S C 1.207 175.788 174.600 -0.033 0.000 1.000 39 S CA 1.207 59.400 58.200 -0.011 0.000 0.964 39 S CB -0.176 63.016 63.200 -0.012 0.000 0.763 39 S HN 0.610 nan 8.310 nan 0.000 0.512 40 Q N 0.213 119.995 119.800 -0.029 0.000 2.139 40 Q HA 0.528 4.868 4.340 -0.000 0.000 0.219 40 Q C 0.277 176.270 176.000 -0.012 0.000 0.805 40 Q CA -0.049 55.724 55.803 -0.049 0.000 1.024 40 Q CB 1.038 29.751 28.738 -0.042 0.000 1.163 40 Q HN 0.607 nan 8.270 nan 0.000 0.485 41 A N 0.363 123.193 122.820 0.016 0.000 2.313 41 A HA 0.394 4.714 4.320 -0.000 0.000 0.261 41 A C -0.909 176.733 177.584 0.098 0.000 1.090 41 A CA -0.080 52.010 52.037 0.088 0.000 0.807 41 A CB 0.256 19.297 19.000 0.067 0.000 1.055 41 A HN 0.188 nan 8.150 nan 0.000 0.492 42 Y N 0.043 120.315 120.300 -0.047 0.000 2.376 42 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 42 Y C 0.585 176.482 175.900 -0.005 0.000 1.199 42 Y CA 0.023 58.095 58.100 -0.046 0.000 1.206 42 Y CB 1.399 39.820 38.460 -0.066 0.000 1.229 42 Y HN 0.676 nan 8.280 nan 0.000 0.480 43 K N 1.493 121.982 120.400 0.148 0.000 2.468 43 K HA 0.777 5.097 4.320 -0.000 0.000 0.252 43 K C -2.262 174.453 176.600 0.191 0.000 0.932 43 K CA -0.615 55.768 56.287 0.161 0.000 0.794 43 K CB 1.713 34.286 32.500 0.121 0.000 1.241 43 K HN 0.485 nan 8.250 nan 0.000 0.428 44 V N 2.496 122.577 119.914 0.278 0.000 2.686 44 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 44 V C -0.706 175.666 176.094 0.464 0.000 1.065 44 V CA -0.699 61.787 62.300 0.310 0.000 0.894 44 V CB 1.897 33.877 31.823 0.263 0.000 1.004 44 V HN 1.009 nan 8.190 nan 0.000 0.424 45 T N 0.380 115.150 114.554 0.359 0.000 2.906 45 T HA 0.791 5.141 4.350 -0.000 0.000 0.295 45 T C -0.833 174.065 174.700 0.331 0.000 1.061 45 T CA -0.770 61.553 62.100 0.372 0.000 1.000 45 T CB 1.817 70.830 68.868 0.241 0.000 1.103 45 T HN 0.981 nan 8.240 nan 0.000 0.486 46 C N 2.213 121.720 119.300 0.344 0.000 3.082 46 C HA 0.939 5.399 4.460 -0.000 0.000 0.324 46 C C -1.073 174.038 174.990 0.202 0.000 1.210 46 C CA 0.303 59.488 59.018 0.278 0.000 1.366 46 C CB 0.720 28.662 27.740 0.338 0.000 1.756 46 C HN 1.647 nan 8.230 nan 0.000 0.485 47 S N 2.721 118.530 115.700 0.181 0.000 2.595 47 S HA 0.826 5.296 4.470 -0.000 0.000 0.270 47 S C -1.629 172.986 174.600 0.025 0.000 1.145 47 S CA -0.585 57.684 58.200 0.116 0.000 0.825 47 S CB 0.998 64.259 63.200 0.101 0.000 1.107 47 S HN 1.625 nan 8.310 nan 0.000 0.461 48 V N 0.741 120.602 119.914 -0.088 0.000 2.888 48 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 48 V C -0.479 175.505 176.094 -0.182 0.000 1.114 48 V CA -0.944 61.170 62.300 -0.309 0.000 0.940 48 V CB 1.647 33.107 31.823 -0.604 0.000 1.021 48 V HN 1.258 nan 8.190 nan 0.000 0.426 49 R N 1.831 122.223 120.500 -0.179 0.000 2.774 49 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 49 R C -1.149 175.085 176.300 -0.110 0.000 1.000 49 R CA -1.031 55.003 56.100 -0.110 0.000 0.906 49 R CB 2.068 32.329 30.300 -0.064 0.000 1.227 49 R HN 0.529 nan 8.270 nan 0.000 0.468 50 Q N 1.522 121.273 119.800 -0.081 0.000 2.452 50 Q HA 0.080 4.420 4.340 -0.000 0.000 0.230 50 Q C 0.748 176.718 176.000 -0.050 0.000 1.180 50 Q CA 0.223 55.983 55.803 -0.070 0.000 0.914 50 Q CB 0.913 29.614 28.738 -0.061 0.000 1.408 50 Q HN 0.821 nan 8.270 nan 0.000 0.520 51 S N 1.588 117.261 115.700 -0.044 0.000 2.387 51 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 51 S C 0.888 175.478 174.600 -0.016 0.000 1.035 51 S CA 1.139 59.325 58.200 -0.024 0.000 1.014 51 S CB -0.165 63.028 63.200 -0.012 0.000 0.836 51 S HN 0.663 nan 8.310 nan 0.000 0.466 52 S N -0.718 114.971 115.700 -0.019 0.000 2.973 52 S HA 0.822 5.292 4.470 -0.000 0.000 0.317 52 S C 0.933 175.520 174.600 -0.021 0.000 1.196 52 S CA -0.309 57.884 58.200 -0.012 0.000 0.894 52 S CB 0.676 63.877 63.200 0.001 0.000 1.292 52 S HN 0.595 nan 8.310 nan 0.000 0.614 53 A N 0.211 123.024 122.820 -0.012 0.000 1.929 53 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 53 A C 2.011 179.570 177.584 -0.041 0.000 1.176 53 A CA 1.052 53.077 52.037 -0.020 0.000 0.628 53 A CB -0.719 18.280 19.000 -0.001 0.000 0.816 53 A HN 0.647 nan 8.150 nan 0.000 0.444 54 Q N -0.129 119.661 119.800 -0.018 0.000 2.376 54 Q HA 0.130 4.470 4.340 -0.000 0.000 0.206 54 Q C -0.392 175.572 176.000 -0.060 0.000 0.921 54 Q CA 0.379 56.163 55.803 -0.032 0.000 0.911 54 Q CB 0.108 28.901 28.738 0.093 0.000 1.032 54 Q HN 0.587 nan 8.270 nan 0.000 0.510 55 N N 0.825 119.507 118.700 -0.029 0.000 2.328 55 N HA 0.397 5.137 4.740 -0.000 0.000 0.299 55 N C -0.546 174.940 175.510 -0.039 0.000 1.179 55 N CA -0.447 52.590 53.050 -0.022 0.000 0.793 55 N CB 1.904 40.400 38.487 0.014 0.000 1.366 55 N HN -0.082 nan 8.380 nan 0.000 0.493 56 R N 0.408 120.886 120.500 -0.037 0.000 2.778 56 R HA 0.500 4.840 4.340 -0.000 0.000 0.277 56 R C -0.441 175.827 176.300 -0.054 0.000 0.977 56 R CA -0.796 55.258 56.100 -0.077 0.000 0.950 56 R CB 2.360 32.597 30.300 -0.105 0.000 1.165 56 R HN 0.456 nan 8.270 nan 0.000 0.474 57 K N 2.178 122.514 120.400 -0.107 0.000 2.507 57 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 57 K C -1.571 174.970 176.600 -0.100 0.000 0.943 57 K CA -0.550 55.716 56.287 -0.034 0.000 0.794 57 K CB 1.199 33.698 32.500 -0.001 0.000 1.188 57 K HN 0.426 nan 8.250 nan 0.000 0.428 58 Y N 1.028 121.341 120.300 0.022 0.000 2.320 58 Y HA 0.306 4.856 4.550 0.000 0.000 0.324 58 Y C 0.186 176.107 175.900 0.034 0.000 1.190 58 Y CA -0.082 58.035 58.100 0.029 0.000 1.215 58 Y CB 2.262 40.736 38.460 0.023 0.000 1.221 58 Y HN 0.412 nan 8.280 nan 0.000 0.486 59 T N 4.959 119.628 114.554 0.192 0.000 2.930 59 T HA 0.456 4.806 4.350 -0.000 0.000 0.313 59 T C -0.821 173.971 174.700 0.153 0.000 1.019 59 T CA -0.540 61.643 62.100 0.138 0.000 1.004 59 T CB 0.075 68.999 68.868 0.095 0.000 0.987 59 T HN 0.222 nan 8.240 nan 0.000 0.456 60 I N 2.629 123.281 120.570 0.136 0.000 2.525 60 I HA 0.611 4.781 4.170 -0.000 0.000 0.301 60 I C 0.198 176.385 176.117 0.117 0.000 0.992 60 I CA -0.993 60.382 61.300 0.125 0.000 1.162 60 I CB 1.681 39.728 38.000 0.078 0.000 1.332 60 I HN 0.446 nan 8.210 nan 0.000 0.458 61 K N 3.353 123.834 120.400 0.135 0.000 2.501 61 K HA 0.746 5.066 4.320 -0.000 0.000 0.252 61 K C -1.647 175.039 176.600 0.143 0.000 0.934 61 K CA -0.575 55.795 56.287 0.139 0.000 0.797 61 K CB 3.141 35.732 32.500 0.152 0.000 1.270 61 K HN 0.333 nan 8.250 nan 0.000 0.431 62 V N 1.833 121.823 119.914 0.127 0.000 2.760 62 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 62 V C -0.958 175.171 176.094 0.058 0.000 1.077 62 V CA -0.896 61.468 62.300 0.106 0.000 0.910 62 V CB 2.033 33.912 31.823 0.092 0.000 1.008 62 V HN 0.737 nan 8.190 nan 0.000 0.424 63 E N 2.209 122.410 120.200 0.001 0.000 2.176 63 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 63 E C -1.508 174.933 176.600 -0.266 0.000 0.893 63 E CA -0.531 55.766 56.400 -0.172 0.000 0.761 63 E CB 2.493 32.096 29.700 -0.162 0.000 1.133 63 E HN 0.467 nan 8.360 nan 0.000 0.409 64 V N 5.912 125.619 119.914 -0.345 0.000 2.334 64 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 64 V C -2.178 173.607 176.094 -0.515 0.000 1.016 64 V CA -1.704 60.292 62.300 -0.506 0.000 0.832 64 V CB 1.287 32.974 31.823 -0.227 0.000 0.999 64 V HN 0.567 nan 8.190 nan 0.000 0.439 65 P HA 0.386 nan 4.420 nan 0.000 0.290 65 P C -1.204 175.743 177.300 -0.588 0.000 1.275 65 P CA -0.943 61.833 63.100 -0.541 0.000 0.841 65 P CB 1.911 33.343 31.700 -0.446 0.000 1.042 66 K N 3.343 123.263 120.400 -0.801 0.000 2.300 66 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 66 K C -0.708 175.537 176.600 -0.591 0.000 1.083 66 K CA -0.726 54.985 56.287 -0.960 0.000 0.958 66 K CB -0.805 30.404 32.500 -2.152 0.000 1.318 66 K HN 0.186 nan 8.250 nan 0.000 0.448 67 V N 2.630 122.335 119.914 -0.349 0.000 2.617 67 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 67 V C 0.532 176.515 176.094 -0.184 0.000 1.040 67 V CA 0.136 62.307 62.300 -0.213 0.000 1.149 67 V CB -0.063 31.687 31.823 -0.121 0.000 0.914 67 V HN 0.831 nan 8.190 nan 0.000 0.487 68 A N 3.501 126.236 122.820 -0.141 0.000 2.601 68 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 68 A C -0.477 177.069 177.584 -0.064 0.000 1.075 68 A CA -0.629 51.349 52.037 -0.098 0.000 0.671 68 A CB 1.597 20.531 19.000 -0.109 0.000 1.277 68 A HN 0.655 nan 8.150 nan 0.000 0.417 69 T N 1.695 116.224 114.554 -0.041 0.000 2.795 69 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 69 T C -0.407 174.282 174.700 -0.018 0.000 0.980 69 T CA -0.132 61.951 62.100 -0.027 0.000 1.012 69 T CB 1.038 69.894 68.868 -0.019 0.000 0.936 69 T HN 0.563 nan 8.240 nan 0.000 0.457 70 Q N 2.969 122.761 119.800 -0.014 0.000 2.368 70 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 70 Q C -1.113 174.886 176.000 -0.002 0.000 1.009 70 Q CA -0.475 55.325 55.803 -0.006 0.000 0.818 70 Q CB 0.815 29.551 28.738 -0.004 0.000 1.239 70 Q HN 0.540 nan 8.270 nan 0.000 0.464 71 T N 3.131 117.685 114.554 0.000 0.000 2.749 71 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 71 T C -0.769 173.933 174.700 0.004 0.000 0.970 71 T CA -0.320 61.781 62.100 0.002 0.000 0.980 71 T CB 1.084 69.953 68.868 0.001 0.000 0.924 71 T HN 0.377 nan 8.240 nan 0.000 0.456 72 V N 2.485 122.402 119.914 0.004 0.000 2.567 72 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 72 V C 0.816 176.912 176.094 0.005 0.000 1.047 72 V CA -0.368 61.936 62.300 0.006 0.000 0.880 72 V CB 1.372 33.199 31.823 0.007 0.000 1.009 72 V HN 1.119 nan 8.190 nan 0.000 0.429 73 G N 3.317 112.120 108.800 0.005 0.000 2.153 73 G HA2 0.057 4.017 3.960 -0.000 0.000 0.252 73 G HA3 0.057 4.017 3.960 -0.000 0.000 0.252 73 G C 1.161 176.063 174.900 0.003 0.000 0.994 73 G CA 0.694 45.797 45.100 0.004 0.000 0.698 73 G HN 2.454 nan 8.290 nan 0.000 0.521 74 G N -2.819 105.982 108.800 0.003 0.000 2.136 74 G HA2 0.032 3.992 3.960 -0.000 0.000 0.242 74 G HA3 0.032 3.992 3.960 -0.000 0.000 0.242 74 G C 0.222 175.123 174.900 0.001 0.000 0.989 74 G CA 0.535 45.637 45.100 0.002 0.000 0.682 74 G HN 1.687 nan 8.290 nan 0.000 0.522 75 V N 1.782 121.697 119.914 0.002 0.000 2.350 75 V HA 0.507 4.627 4.120 -0.000 0.000 0.285 75 V C 0.319 176.413 176.094 0.000 0.000 1.014 75 V CA -0.482 61.819 62.300 0.001 0.000 0.831 75 V CB 1.427 33.251 31.823 0.002 0.000 1.000 75 V HN 0.538 nan 8.190 nan 0.000 0.433 76 E N 6.347 126.546 120.200 -0.001 0.000 2.231 76 E HA 0.788 5.138 4.350 -0.000 0.000 0.277 76 E C -1.339 175.258 176.600 -0.005 0.000 0.999 76 E CA -0.790 55.608 56.400 -0.003 0.000 0.827 76 E CB 2.208 31.906 29.700 -0.004 0.000 1.101 76 E HN 0.486 nan 8.360 nan 0.000 0.393 77 L N 2.260 123.480 121.223 -0.006 0.000 2.388 77 L HA 0.472 4.812 4.340 -0.000 0.000 0.264 77 L C -2.520 174.341 176.870 -0.014 0.000 0.998 77 L CA -2.751 52.084 54.840 -0.008 0.000 0.817 77 L CB 2.475 44.531 42.059 -0.005 0.000 1.338 77 L HN 0.428 nan 8.230 nan 0.000 0.414 78 P HA 0.220 nan 4.420 nan 0.000 0.282 78 P C -0.892 176.391 177.300 -0.029 0.000 1.274 78 P CA -0.215 62.870 63.100 -0.024 0.000 0.770 78 P CB 1.182 32.870 31.700 -0.020 0.000 0.867 79 V N 0.483 120.372 119.914 -0.042 0.000 3.105 79 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 79 V C -1.182 174.859 176.094 -0.088 0.000 1.287 79 V CA -1.662 60.609 62.300 -0.049 0.000 1.066 79 V CB 1.618 33.421 31.823 -0.033 0.000 1.105 79 V HN 0.392 nan 8.190 nan 0.000 0.462 80 A N -0.207 122.553 122.820 -0.099 0.000 2.267 80 A HA 0.867 5.187 4.320 -0.000 0.000 0.315 80 A C 1.056 178.535 177.584 -0.175 0.000 1.297 80 A CA -0.039 51.892 52.037 -0.177 0.000 0.865 80 A CB 0.959 19.860 19.000 -0.165 0.000 1.165 80 A HN 2.111 nan 8.150 nan 0.000 0.513 81 A N 3.321 125.971 122.820 -0.284 0.000 1.917 81 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 81 A C 0.897 178.454 177.584 -0.045 0.000 1.182 81 A CA 1.812 53.730 52.037 -0.198 0.000 0.633 81 A CB -0.420 18.393 19.000 -0.312 0.000 0.819 81 A HN 1.451 nan 8.150 nan 0.000 0.448 82 W N -4.013 117.269 121.300 -0.029 0.000 2.926 82 W HA 0.711 5.371 4.660 -0.000 0.000 0.361 82 W C -1.096 175.373 176.519 -0.084 0.000 1.195 82 W CA -1.162 56.170 57.345 -0.022 0.000 1.177 82 W CB 0.404 29.863 29.460 -0.002 0.000 1.453 82 W HN -0.075 nan 8.180 nan 0.000 0.571 83 R N 0.853 121.560 120.500 0.345 0.000 2.744 83 R HA 0.514 4.854 4.340 -0.000 0.000 0.279 83 R C -0.798 175.516 176.300 0.023 0.000 0.977 83 R CA -0.795 55.297 56.100 -0.014 0.000 0.906 83 R CB 2.585 32.621 30.300 -0.440 0.000 1.197 83 R HN 0.403 nan 8.270 nan 0.000 0.463 84 S N 1.606 117.266 115.700 -0.067 0.000 2.480 84 S HA 0.459 4.929 4.470 -0.000 0.000 0.286 84 S C -1.321 173.153 174.600 -0.210 0.000 1.180 84 S CA -0.429 57.774 58.200 0.006 0.000 1.075 84 S CB 0.377 63.636 63.200 0.097 0.000 0.996 84 S HN 0.395 nan 8.310 nan 0.000 0.487 85 Y N 3.891 124.229 120.300 0.064 0.000 2.328 85 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 85 Y C -0.186 175.741 175.900 0.045 0.000 0.966 85 Y CA -0.927 57.203 58.100 0.051 0.000 1.136 85 Y CB 1.450 39.938 38.460 0.046 0.000 1.170 85 Y HN 0.538 nan 8.280 nan 0.000 0.470 86 L N 3.429 124.759 121.223 0.178 0.000 2.346 86 L HA 0.959 5.299 4.340 -0.000 0.000 0.276 86 L C -0.990 175.958 176.870 0.130 0.000 1.006 86 L CA -0.770 54.145 54.840 0.126 0.000 0.817 86 L CB 1.441 43.553 42.059 0.087 0.000 1.272 86 L HN 0.650 nan 8.230 nan 0.000 0.421 87 A N 6.833 129.716 122.820 0.104 0.000 2.437 87 A HA 0.803 5.123 4.320 -0.000 0.000 0.293 87 A C -1.012 176.616 177.584 0.073 0.000 1.038 87 A CA -0.545 51.548 52.037 0.094 0.000 0.708 87 A CB 1.234 20.288 19.000 0.090 0.000 1.251 87 A HN 0.839 nan 8.150 nan 0.000 0.409 88 M N 0.960 120.603 119.600 0.072 0.000 2.550 88 M HA 0.728 5.208 4.480 -0.000 0.000 0.292 88 M C -1.386 174.957 176.300 0.073 0.000 1.221 88 M CA -0.631 54.706 55.300 0.061 0.000 0.873 88 M CB 2.368 34.996 32.600 0.047 0.000 1.727 88 M HN 0.378 nan 8.290 nan 0.000 0.459 89 K N 2.217 122.658 120.400 0.067 0.000 2.471 89 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 89 K C -2.017 174.632 176.600 0.082 0.000 0.938 89 K CA -0.751 55.585 56.287 0.082 0.000 0.796 89 K CB 2.960 35.500 32.500 0.066 0.000 1.161 89 K HN 0.707 nan 8.250 nan 0.000 0.425 90 L N 2.054 123.350 121.223 0.122 0.000 2.333 90 L HA 0.437 4.777 4.340 -0.000 0.000 0.280 90 L C -1.012 175.953 176.870 0.159 0.000 1.004 90 L CA 0.126 55.036 54.840 0.117 0.000 0.820 90 L CB 2.000 44.112 42.059 0.088 0.000 1.247 90 L HN 0.500 nan 8.230 nan 0.000 0.416 91 T N 6.550 121.168 114.554 0.108 0.000 2.779 91 T HA 0.674 5.024 4.350 -0.000 0.000 0.280 91 T C -0.318 174.440 174.700 0.096 0.000 0.987 91 T CA -0.115 62.042 62.100 0.096 0.000 0.966 91 T CB 0.773 69.678 68.868 0.062 0.000 0.933 91 T HN 0.436 nan 8.240 nan 0.000 0.442 92 I N 4.371 125.003 120.570 0.103 0.000 2.512 92 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 92 I C -2.574 173.580 176.117 0.062 0.000 1.069 92 I CA -2.735 58.621 61.300 0.094 0.000 1.056 92 I CB 2.446 40.522 38.000 0.126 0.000 1.229 92 I HN 0.301 nan 8.210 nan 0.000 0.429 93 P HA 0.026 nan 4.420 nan 0.000 0.267 93 P C 1.171 178.439 177.300 -0.053 0.000 1.201 93 P CA -0.037 63.102 63.100 0.066 0.000 0.775 93 P CB 0.554 32.393 31.700 0.232 0.000 0.854 94 I N -2.323 118.069 120.570 -0.297 0.000 3.334 94 I HA -0.079 4.091 4.170 -0.000 0.000 0.282 94 I C 0.514 176.374 176.117 -0.428 0.000 1.313 94 I CA 1.270 62.336 61.300 -0.389 0.000 1.396 94 I CB -0.726 36.975 38.000 -0.499 0.000 1.054 94 I HN 0.099 nan 8.210 nan 0.000 0.495 95 F N 2.380 122.341 119.950 0.018 0.000 2.789 95 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 95 F C 1.761 177.571 175.800 0.017 0.000 1.132 95 F CA -0.255 57.754 58.000 0.015 0.000 1.404 95 F CB -0.444 38.563 39.000 0.012 0.000 1.114 95 F HN 0.018 nan 8.300 nan 0.000 0.584 96 A N 1.214 124.116 122.820 0.137 0.000 2.451 96 A HA 0.403 4.723 4.320 -0.000 0.000 0.266 96 A C 0.806 178.430 177.584 0.067 0.000 1.119 96 A CA -0.033 52.063 52.037 0.098 0.000 0.786 96 A CB -0.455 18.591 19.000 0.078 0.000 1.061 96 A HN 0.297 nan 8.150 nan 0.000 0.503 97 T N 0.669 115.261 114.554 0.064 0.000 2.770 97 T HA 0.163 4.513 4.350 -0.000 0.000 0.281 97 T C 0.992 175.713 174.700 0.035 0.000 0.981 97 T CA 0.003 62.131 62.100 0.047 0.000 0.955 97 T CB 0.343 69.237 68.868 0.044 0.000 1.060 97 T HN 0.487 nan 8.240 nan 0.000 0.531 98 N N 0.031 118.748 118.700 0.028 0.000 2.272 98 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 98 N C 1.984 177.503 175.510 0.016 0.000 1.014 98 N CA 1.356 54.419 53.050 0.022 0.000 0.870 98 N CB -0.270 38.228 38.487 0.018 0.000 0.975 98 N HN 0.590 nan 8.380 nan 0.000 0.433 99 S N 0.109 115.820 115.700 0.018 0.000 2.348 99 S HA -0.046 4.424 4.470 -0.000 0.000 0.219 99 S C 1.167 175.775 174.600 0.013 0.000 1.033 99 S CA 0.727 58.934 58.200 0.013 0.000 0.974 99 S CB -0.257 62.951 63.200 0.014 0.000 0.868 99 S HN 0.313 nan 8.310 nan 0.000 0.459 100 D N 1.303 121.716 120.400 0.022 0.000 2.172 100 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 100 D C 1.949 178.260 176.300 0.017 0.000 0.999 100 D CA 0.939 54.955 54.000 0.026 0.000 0.856 100 D CB -0.551 40.275 40.800 0.044 0.000 0.934 100 D HN 0.368 nan 8.370 nan 0.000 0.453 101 C N 0.784 120.093 119.300 0.015 0.000 2.466 101 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 101 C C 2.520 177.498 174.990 -0.019 0.000 1.288 101 C CA 0.175 59.194 59.018 0.000 0.000 1.722 101 C CB -0.722 27.021 27.740 0.005 0.000 2.017 101 C HN 0.425 nan 8.230 nan 0.000 0.488 102 E N 0.767 120.958 120.200 -0.015 0.000 2.160 102 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 102 E C 1.930 178.517 176.600 -0.022 0.000 0.991 102 E CA 0.975 57.361 56.400 -0.022 0.000 0.810 102 E CB -0.297 29.395 29.700 -0.014 0.000 0.742 102 E HN 0.525 nan 8.360 nan 0.000 0.466 103 L N 1.112 122.327 121.223 -0.013 0.000 2.027 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 103 L C 2.145 179.006 176.870 -0.016 0.000 1.074 103 L CA 1.389 56.222 54.840 -0.011 0.000 0.745 103 L CB -0.163 41.894 42.059 -0.002 0.000 0.898 103 L HN 0.067 nan 8.230 nan 0.000 0.433 104 I N -1.392 119.168 120.570 -0.016 0.000 2.335 104 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 104 I C 2.229 178.322 176.117 -0.040 0.000 1.129 104 I CA 1.128 62.415 61.300 -0.022 0.000 1.402 104 I CB -0.330 37.659 38.000 -0.019 0.000 1.069 104 I HN 0.128 nan 8.210 nan 0.000 0.424 105 V N 0.653 120.535 119.914 -0.052 0.000 2.323 105 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 105 V C 2.371 178.435 176.094 -0.050 0.000 1.041 105 V CA 1.657 63.917 62.300 -0.066 0.000 1.025 105 V CB -0.646 31.131 31.823 -0.078 0.000 0.656 105 V HN 0.360 nan 8.190 nan 0.000 0.451 106 K N 0.573 120.950 120.400 -0.038 0.000 2.074 106 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 106 K C 2.285 178.870 176.600 -0.026 0.000 1.048 106 K CA 1.610 57.880 56.287 -0.030 0.000 0.926 106 K CB -0.468 32.018 32.500 -0.022 0.000 0.713 106 K HN 0.480 nan 8.250 nan 0.000 0.444 107 A N 1.157 123.963 122.820 -0.024 0.000 1.933 107 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 107 A C 2.106 179.677 177.584 -0.022 0.000 1.175 107 A CA 1.475 53.500 52.037 -0.019 0.000 0.628 107 A CB -0.397 18.594 19.000 -0.015 0.000 0.814 107 A HN 0.196 nan 8.150 nan 0.000 0.444 108 M N -0.994 118.588 119.600 -0.030 0.000 2.123 108 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 108 M C 2.475 178.756 176.300 -0.030 0.000 1.069 108 M CA 1.585 56.866 55.300 -0.033 0.000 1.133 108 M CB -0.470 32.101 32.600 -0.049 0.000 1.356 108 M HN 0.516 nan 8.290 nan 0.000 0.415 109 Q N -0.143 119.637 119.800 -0.035 0.000 2.050 109 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 109 Q C 2.195 178.182 176.000 -0.022 0.000 0.980 109 Q CA 1.526 57.311 55.803 -0.031 0.000 0.840 109 Q CB -0.577 28.141 28.738 -0.034 0.000 0.898 109 Q HN 0.662 nan 8.270 nan 0.000 0.424 110 G N 1.483 110.271 108.800 -0.020 0.000 2.442 110 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 110 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 110 G C 1.428 176.320 174.900 -0.014 0.000 1.141 110 G CA 0.724 45.815 45.100 -0.016 0.000 0.763 110 G HN 0.254 nan 8.290 nan 0.000 0.554 111 L N 0.192 121.406 121.223 -0.014 0.000 2.079 111 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 111 L C 2.232 179.096 176.870 -0.008 0.000 1.081 111 L CA 1.573 56.406 54.840 -0.011 0.000 0.752 111 L CB -0.163 41.890 42.059 -0.010 0.000 0.896 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 L N -1.004 120.214 121.223 -0.009 0.000 2.640 112 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 112 L C 0.942 177.810 176.870 -0.004 0.000 1.123 112 L CA -0.272 54.565 54.840 -0.004 0.000 0.900 112 L CB -0.354 41.703 42.059 -0.003 0.000 1.146 112 L HN 0.121 nan 8.230 nan 0.000 0.484 113 K N 1.550 121.946 120.400 -0.007 0.000 2.485 113 K HA -0.043 4.277 4.320 -0.000 0.000 0.277 113 K C -0.271 176.327 176.600 -0.003 0.000 0.990 113 K CA -0.304 55.979 56.287 -0.007 0.000 0.994 113 K CB 0.547 33.041 32.500 -0.009 0.000 0.906 113 K HN -0.070 nan 8.250 nan 0.000 0.488 114 D N 2.303 122.703 120.400 -0.001 0.000 2.525 114 D HA 0.020 4.660 4.640 -0.000 0.000 0.235 114 D C 1.184 177.484 176.300 0.000 0.000 1.137 114 D CA 1.797 55.798 54.000 0.002 0.000 0.868 114 D CB 0.775 41.577 40.800 0.003 0.000 1.180 114 D HN 0.824 nan 8.370 nan 0.000 0.465 115 G N 2.843 111.645 108.800 0.002 0.000 2.383 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.229 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.229 115 G C 0.594 175.490 174.900 -0.007 0.000 1.089 115 G CA -0.135 44.964 45.100 -0.001 0.000 0.640 115 G HN 0.554 nan 8.290 nan 0.000 0.510 116 N N 2.376 121.070 118.700 -0.009 0.000 2.441 116 N HA 0.286 5.026 4.740 -0.000 0.000 0.251 116 N C -0.958 174.540 175.510 -0.020 0.000 1.242 116 N CA -0.411 52.630 53.050 -0.016 0.000 0.898 116 N CB 0.755 39.234 38.487 -0.014 0.000 1.100 116 N HN 0.110 nan 8.380 nan 0.000 0.443 117 P HA -0.220 nan 4.420 nan 0.000 0.214 117 P C 1.530 178.812 177.300 -0.030 0.000 1.164 117 P CA 1.419 64.490 63.100 -0.049 0.000 0.942 117 P CB 0.206 31.870 31.700 -0.060 0.000 0.791 118 I N -0.425 120.133 120.570 -0.020 0.000 2.099 118 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 118 I C -0.344 175.777 176.117 0.006 0.000 1.066 118 I CA 2.180 63.477 61.300 -0.006 0.000 1.324 118 I CB -2.152 35.846 38.000 -0.004 0.000 1.037 118 I HN 0.116 nan 8.210 nan 0.000 0.401 119 P HA -0.100 nan 4.420 nan 0.000 0.219 119 P C 1.592 178.904 177.300 0.020 0.000 1.146 119 P CA 1.467 64.575 63.100 0.014 0.000 0.808 119 P CB 0.019 31.725 31.700 0.010 0.000 0.779 120 S N 0.923 116.632 115.700 0.016 0.000 2.338 120 S HA -0.085 4.385 4.470 -0.000 0.000 0.218 120 S C 2.358 176.985 174.600 0.045 0.000 1.032 120 S CA 1.391 59.607 58.200 0.027 0.000 0.999 120 S CB -1.247 61.963 63.200 0.017 0.000 0.905 120 S HN 0.204 nan 8.310 nan 0.000 0.439 121 A N 1.722 124.568 122.820 0.043 0.000 1.892 121 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 121 A C 2.114 179.734 177.584 0.059 0.000 1.188 121 A CA 1.551 53.631 52.037 0.071 0.000 0.631 121 A CB -0.963 18.068 19.000 0.052 0.000 0.822 121 A HN 0.466 nan 8.150 nan 0.000 0.447 122 I N -0.292 120.302 120.570 0.041 0.000 2.091 122 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 122 I C 2.810 178.949 176.117 0.037 0.000 1.061 122 I CA 1.404 62.725 61.300 0.035 0.000 1.317 122 I CB -0.404 37.615 38.000 0.031 0.000 1.031 122 I HN 0.359 nan 8.210 nan 0.000 0.401 123 A N 0.192 123.035 122.820 0.038 0.000 2.259 123 A HA 0.125 4.445 4.320 -0.000 0.000 0.212 123 A C 1.903 179.511 177.584 0.039 0.000 1.178 123 A CA 1.423 53.484 52.037 0.039 0.000 0.734 123 A CB -0.558 18.464 19.000 0.037 0.000 0.774 123 A HN 0.490 nan 8.150 nan 0.000 0.481 124 A N -1.126 121.721 122.820 0.044 0.000 2.538 124 A HA 0.363 4.683 4.320 -0.000 0.000 0.269 124 A C 0.659 178.262 177.584 0.031 0.000 1.231 124 A CA 0.050 52.112 52.037 0.043 0.000 0.948 124 A CB -0.191 18.848 19.000 0.066 0.000 1.110 124 A HN 0.341 nan 8.150 nan 0.000 0.529 125 N N 0.191 118.906 118.700 0.025 0.000 2.725 125 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 125 N C -0.338 175.182 175.510 0.017 0.000 1.103 125 N CA 1.324 54.380 53.050 0.010 0.000 0.707 125 N CB -1.155 37.329 38.487 -0.005 0.000 1.043 125 N HN 0.505 nan 8.380 nan 0.000 0.553 126 S N -1.825 113.902 115.700 0.045 0.000 2.715 126 S HA 0.871 5.341 4.470 -0.000 0.000 0.307 126 S C 0.918 175.574 174.600 0.093 0.000 1.119 126 S CA -0.196 58.049 58.200 0.075 0.000 0.937 126 S CB 2.468 65.750 63.200 0.136 0.000 1.150 126 S HN 0.365 nan 8.310 nan 0.000 0.521 127 G N 0.009 108.885 108.800 0.127 0.000 3.039 127 G HA2 0.621 4.581 3.960 -0.000 0.000 0.159 127 G HA3 0.621 4.581 3.960 -0.000 0.000 0.159 127 G C -1.042 173.943 174.900 0.142 0.000 1.284 127 G CA -0.526 44.635 45.100 0.103 0.000 0.996 127 G HN 0.516 nan 8.290 nan 0.000 0.592 128 I N 1.266 121.891 120.570 0.091 0.000 2.336 128 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 128 I C -0.634 175.533 176.117 0.083 0.000 0.991 128 I CA -0.725 60.583 61.300 0.013 0.000 1.227 128 I CB 0.403 38.385 38.000 -0.030 0.000 1.366 128 I HN 0.620 nan 8.210 nan 0.000 0.466 129 Y N 0.000 120.300 120.300 -0.000 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 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758