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 2wbh_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 -0.232 115.495 115.700 0.046 0.000 2.198 2 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 2 S C -0.325 174.324 174.600 0.081 0.000 0.714 2 S CA -0.109 58.123 58.200 0.052 0.000 0.863 2 S CB -0.382 62.840 63.200 0.035 0.000 1.258 2 S HN 0.704 nan 8.310 nan 0.000 0.412 3 N N 1.851 120.616 118.700 0.108 0.000 2.300 3 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 3 N C 0.394 176.072 175.510 0.281 0.000 1.016 3 N CA 0.585 53.728 53.050 0.154 0.000 0.876 3 N CB -0.098 38.480 38.487 0.152 0.000 0.979 3 N HN 0.588 nan 8.380 nan 0.000 0.432 4 F N 3.669 123.630 119.950 0.017 0.000 2.679 4 F HA 0.138 4.665 4.527 0.000 0.000 0.351 4 F C 0.606 176.428 175.800 0.036 0.000 1.279 4 F CA -0.738 57.247 58.000 -0.026 0.000 1.227 4 F CB -1.156 37.644 39.000 -0.333 0.000 1.623 4 F HN -0.139 nan 8.300 nan 0.000 0.666 5 T N 0.896 115.676 114.554 0.378 0.000 2.888 5 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 5 T C -0.345 174.656 174.700 0.501 0.000 1.063 5 T CA -0.994 61.252 62.100 0.243 0.000 1.010 5 T CB 1.721 70.694 68.868 0.175 0.000 1.214 5 T HN 0.446 nan 8.240 nan 0.000 0.533 6 Q N 0.372 120.352 119.800 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 0.375 0.000 1.013 6 Q CA -0.457 55.532 55.803 0.310 0.000 0.895 6 Q CB 0.196 29.009 28.738 0.126 0.000 1.271 6 Q HN 0.669 nan 8.270 nan 0.000 0.460 7 F N -0.818 119.152 119.950 0.033 0.000 2.741 7 F HA 0.532 5.059 4.527 -0.000 0.000 0.313 7 F C -1.791 173.967 175.800 -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 3.146 123.083 119.914 0.039 0.000 2.408 8 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 8 V C 0.568 176.591 176.094 -0.119 0.000 1.047 8 V CA -0.153 62.086 62.300 -0.102 0.000 0.937 8 V CB 0.762 32.565 31.823 -0.033 0.000 0.999 8 V HN 0.887 nan 8.190 nan 0.000 0.472 9 L N 6.519 127.550 121.223 -0.320 0.000 2.145 9 L HA 0.265 4.605 4.340 -0.000 0.000 0.201 9 L C 0.722 177.490 176.870 -0.171 0.000 1.075 9 L CA 1.712 56.397 54.840 -0.258 0.000 0.773 9 L CB 0.498 42.308 42.059 -0.416 0.000 0.936 9 L HN 0.433 nan 8.230 nan 0.000 0.451 10 V N 1.014 120.785 119.914 -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 -0.767 61.432 62.300 -0.169 0.000 0.840 10 V CB 1.212 32.893 31.823 -0.236 0.000 0.994 10 V HN 0.193 nan 8.190 nan 0.000 0.431 11 D N 3.875 124.235 120.400 -0.068 0.000 2.443 11 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 11 D C 0.516 176.794 176.300 -0.036 0.000 1.097 11 D CA -0.148 53.823 54.000 -0.048 0.000 0.865 11 D CB 0.616 41.399 40.800 -0.028 0.000 1.034 11 D HN 0.357 nan 8.370 nan 0.000 0.511 12 N N 3.079 121.756 118.700 -0.039 0.000 2.389 12 N HA 0.199 4.939 4.740 -0.000 0.000 0.237 12 N C 0.420 175.919 175.510 -0.018 0.000 1.148 12 N CA 0.254 53.289 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 0.194 108.983 108.800 -0.019 0.000 2.385 13 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.294 13 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.294 13 G C 1.041 175.932 174.900 -0.014 0.000 1.070 13 G CA 0.529 45.621 45.100 -0.014 0.000 1.172 13 G HN 0.652 nan 8.290 nan 0.000 0.516 14 G N -0.859 107.930 108.800 -0.017 0.000 2.990 14 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.225 14 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.225 14 G C 0.877 175.766 174.900 -0.018 0.000 1.304 14 G CA 1.331 46.421 45.100 -0.016 0.000 0.816 14 G HN 2.140 nan 8.290 nan 0.000 0.528 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 -0.296 174.577 174.900 -0.044 0.000 0.999 16 G CA -0.358 44.729 45.100 -0.023 0.000 0.686 16 G HN 0.698 nan 8.290 nan 0.000 0.515 17 D N -0.470 119.897 120.400 -0.055 0.000 2.339 17 D HA 0.501 5.141 4.640 -0.000 0.000 0.245 17 D C 0.502 176.725 176.300 -0.129 0.000 1.115 17 D CA 0.012 53.962 54.000 -0.085 0.000 0.917 17 D CB 1.770 42.528 40.800 -0.070 0.000 1.192 17 D HN 0.133 nan 8.370 nan 0.000 0.428 18 V N 1.842 121.629 119.914 -0.212 0.000 2.384 18 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 18 V C 0.415 176.329 176.094 -0.299 0.000 1.020 18 V CA -0.470 61.645 62.300 -0.307 0.000 0.850 18 V CB 1.744 33.191 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 -0.223 0.000 1.051 19 T CB 1.854 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 -0.560 175.510 176.094 -0.039 0.000 1.051 20 V CA -0.530 61.628 62.300 -0.237 0.000 0.893 20 V CB 1.696 33.208 31.823 -0.518 0.000 0.999 20 V HN 1.080 nan 8.190 nan 0.000 0.426 21 A N 7.382 130.278 122.820 0.128 0.000 2.413 21 A HA 0.986 5.306 4.320 -0.000 0.000 0.307 21 A C -2.916 174.745 177.584 0.128 0.000 1.087 21 A CA -1.988 50.152 52.037 0.172 0.000 0.750 21 A CB 1.925 20.947 19.000 0.036 0.000 1.296 21 A HN 0.572 nan 8.150 nan 0.000 0.423 22 P HA 0.021 nan 4.420 nan 0.000 0.262 22 P C 0.527 177.653 177.300 -0.290 0.000 1.182 22 P CA 0.797 63.492 63.100 -0.675 0.000 0.761 22 P CB 0.849 31.662 31.700 -1.478 0.000 0.795 23 S N 0.811 116.452 115.700 -0.099 0.000 2.684 23 S HA 0.188 4.658 4.470 -0.000 0.000 0.268 23 S C 0.349 174.990 174.600 0.067 0.000 1.075 23 S CA -0.221 57.978 58.200 -0.002 0.000 1.184 23 S CB 0.122 63.358 63.200 0.060 0.000 1.129 23 S HN 0.465 nan 8.310 nan 0.000 0.630 24 N N -0.414 118.383 118.700 0.163 0.000 2.745 24 N HA 0.453 5.193 4.740 -0.000 0.000 0.256 24 N C -2.077 173.635 175.510 0.336 0.000 1.268 24 N CA -0.574 52.589 53.050 0.189 0.000 0.887 24 N CB 1.474 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 1.141 121.134 119.950 0.072 0.000 2.856 25 F HA 0.548 5.075 4.527 -0.000 0.000 0.333 25 F C 0.015 175.813 175.800 -0.004 0.000 1.200 25 F CA -0.326 57.689 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 0.670 52.675 52.037 -0.053 0.000 0.761 26 A CB -0.198 18.798 19.000 -0.007 0.000 1.004 26 A HN 0.541 nan 8.150 nan 0.000 0.499 27 N N 0.774 119.358 118.700 -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 -0.210 0.000 0.733 27 N CB -1.338 37.071 38.487 -0.130 0.000 1.097 27 N HN 2.089 nan 8.380 nan 0.000 0.558 28 G N -1.343 107.075 108.800 -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 0.543 45.087 45.100 -0.928 0.000 0.683 28 G HN 0.437 nan 8.290 nan 0.000 0.527 29 V N 1.172 120.866 119.914 -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 -0.265 61.956 62.300 -0.132 0.000 0.899 29 V CB 1.060 32.852 31.823 -0.052 0.000 1.006 29 V HN 0.945 nan 8.190 nan 0.000 0.470 30 A N 4.913 127.700 122.820 -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 -0.181 51.614 52.037 -0.403 0.000 0.795 30 A CB 0.230 18.599 19.000 -1.051 0.000 1.061 30 A HN 0.866 nan 8.150 nan 0.000 0.502 31 E N 2.945 123.157 120.200 0.020 0.000 2.238 31 E HA 0.467 4.817 4.350 -0.000 0.000 0.267 31 E C -1.433 175.359 176.600 0.320 0.000 0.887 31 E CA -0.591 55.963 56.400 0.256 0.000 0.769 31 E CB 1.113 30.945 29.700 0.220 0.000 1.187 31 E HN 0.761 nan 8.360 nan 0.000 0.416 32 W N 4.878 126.360 121.300 0.304 0.000 2.736 32 W HA 0.576 5.236 4.660 -0.000 0.000 0.335 32 W C -0.348 176.241 176.519 0.117 0.000 1.059 32 W CA -0.821 56.661 57.345 0.227 0.000 1.226 32 W CB 1.748 31.355 29.460 0.245 0.000 1.416 32 W HN 0.403 nan 8.180 nan 0.000 0.505 33 I N 1.873 122.608 120.570 0.275 0.000 2.828 33 I HA 0.245 4.415 4.170 -0.000 0.000 0.302 33 I C 0.384 176.566 176.117 0.108 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 2.777 118.539 115.700 0.103 0.000 2.681 34 S HA 0.271 4.741 4.470 -0.000 0.000 0.270 34 S C 0.142 174.777 174.600 0.058 0.000 1.209 34 S CA -0.523 57.717 58.200 0.066 0.000 0.988 34 S CB 1.489 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 0.316 4.786 4.470 -0.000 0.000 0.248 35 S C -0.498 174.120 174.600 0.030 0.000 1.310 35 S CA -0.484 57.731 58.200 0.025 0.000 0.915 35 S CB -1.953 61.253 63.200 0.010 0.000 1.588 35 S HN 0.624 nan 8.310 nan 0.000 0.472 36 N N 0.113 118.833 118.700 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 1.551 40.056 38.487 0.031 0.000 1.433 36 N HN 0.452 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 1.098 175.697 174.600 -0.001 0.000 1.345 37 S CA -0.333 57.863 58.200 -0.008 0.000 1.031 37 S CB 1.217 64.401 63.200 -0.026 0.000 0.892 37 S HN 0.467 nan 8.310 nan 0.000 0.529 38 R N 0.886 121.391 120.500 0.008 0.000 2.241 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 38 R C 2.167 178.473 176.300 0.010 0.000 1.101 38 R CA 1.256 57.368 56.100 0.020 0.000 0.995 38 R CB -0.536 29.782 30.300 0.030 0.000 0.870 38 R HN 0.919 nan 8.270 nan 0.000 0.463 39 S N -0.484 115.209 115.700 -0.011 0.000 2.470 39 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 39 S C 1.479 176.049 174.600 -0.050 0.000 1.006 39 S CA 0.290 58.476 58.200 -0.022 0.000 0.934 39 S CB 0.284 63.458 63.200 -0.043 0.000 0.778 39 S HN 0.314 nan 8.310 nan 0.000 0.517 40 Q N 0.519 120.283 119.800 -0.060 0.000 2.189 40 Q HA 0.496 4.836 4.340 -0.000 0.000 0.223 40 Q C 0.366 176.314 176.000 -0.086 0.000 0.828 40 Q CA -0.086 55.665 55.803 -0.086 0.000 0.967 40 Q CB 0.893 29.578 28.738 -0.088 0.000 1.139 40 Q HN 0.630 nan 8.270 nan 0.000 0.497 41 A N 0.422 123.218 122.820 -0.040 0.000 2.366 41 A HA 0.287 4.607 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 0.604 120.898 120.300 -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 0.616 58.705 58.100 -0.018 0.000 1.206 42 Y CB 1.091 39.524 38.460 -0.045 0.000 1.195 42 Y HN 0.681 nan 8.280 nan 0.000 0.497 43 K N 2.285 122.780 120.400 0.160 0.000 2.422 43 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 43 K C -2.109 174.606 176.600 0.193 0.000 0.933 43 K CA -0.680 55.710 56.287 0.173 0.000 0.798 43 K CB 1.578 34.163 32.500 0.141 0.000 1.238 43 K HN 0.481 nan 8.250 nan 0.000 0.428 44 V N 2.734 122.808 119.914 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 0.426 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 0.386 115.147 114.554 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 70.873 68.868 0.234 0.000 1.118 45 T HN 0.894 nan 8.240 nan 0.000 0.497 46 C N 2.386 121.883 119.300 0.329 0.000 2.782 46 C HA 0.900 5.360 4.460 -0.000 0.000 0.328 46 C C -0.615 174.478 174.990 0.171 0.000 1.145 46 C CA 0.258 59.437 59.018 0.268 0.000 1.358 46 C CB 0.524 28.479 27.740 0.360 0.000 1.841 46 C HN 1.478 nan 8.230 nan 0.000 0.477 47 S N 3.878 119.654 115.700 0.126 0.000 2.638 47 S HA 0.923 5.393 4.470 -0.000 0.000 0.274 47 S C -1.427 173.155 174.600 -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 0.634 120.457 119.914 -0.152 0.000 2.888 48 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 48 V C -0.492 175.459 176.094 -0.238 0.000 1.114 48 V CA -0.919 61.168 62.300 -0.355 0.000 0.940 48 V CB 1.392 32.857 31.823 -0.596 0.000 1.021 48 V HN 1.318 nan 8.190 nan 0.000 0.426 49 R N 1.840 122.208 120.500 -0.219 0.000 2.734 49 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 49 R C -1.174 175.043 176.300 -0.139 0.000 1.021 49 R CA -0.952 55.058 56.100 -0.150 0.000 0.893 49 R CB 2.050 32.287 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 0.238 176.196 176.000 -0.070 0.000 1.080 50 Q CA 0.089 55.838 55.803 -0.091 0.000 0.907 50 Q CB 1.043 29.732 28.738 -0.081 0.000 1.274 50 Q HN 0.808 nan 8.270 nan 0.000 0.434 51 S N 1.608 117.271 115.700 -0.061 0.000 2.395 51 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 51 S C 0.859 175.439 174.600 -0.033 0.000 1.027 51 S CA 0.580 58.755 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 -0.270 115.410 115.700 -0.034 0.000 2.851 52 S HA 0.821 5.291 4.470 -0.000 0.000 0.313 52 S C 0.847 175.427 174.600 -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 64.086 63.200 -0.013 0.000 1.245 52 S HN 0.431 nan 8.310 nan 0.000 0.558 53 A N -0.349 122.456 122.820 -0.025 0.000 2.119 53 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 53 A C 1.912 179.466 177.584 -0.051 0.000 1.153 53 A CA 1.528 53.546 52.037 -0.032 0.000 0.692 53 A CB -0.799 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 -0.806 118.969 119.800 -0.041 0.000 2.246 54 Q HA 0.210 4.550 4.340 -0.000 0.000 0.222 54 Q C -0.741 175.204 176.000 -0.092 0.000 0.851 54 Q CA 0.086 55.852 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 -0.157 118.502 118.700 -0.068 0.000 2.284 55 N HA 0.423 5.163 4.740 -0.000 0.000 0.289 55 N C -1.266 174.206 175.510 -0.063 0.000 1.179 55 N CA -0.505 52.513 53.050 -0.053 0.000 0.774 55 N CB 1.693 40.170 38.487 -0.017 0.000 1.548 55 N HN -0.018 nan 8.380 nan 0.000 0.473 56 R N 0.825 121.290 120.500 -0.057 0.000 2.778 56 R HA 0.529 4.869 4.340 -0.000 0.000 0.277 56 R C -0.448 175.817 176.300 -0.058 0.000 0.977 56 R CA -0.731 55.317 56.100 -0.086 0.000 0.950 56 R CB 2.161 32.386 30.300 -0.126 0.000 1.165 56 R HN 0.304 nan 8.270 nan 0.000 0.474 57 K N 1.955 122.299 120.400 -0.093 0.000 2.345 57 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 57 K C -1.357 175.188 176.600 -0.090 0.000 0.934 57 K CA -0.635 55.636 56.287 -0.027 0.000 0.801 57 K CB 1.774 34.270 32.500 -0.006 0.000 1.137 57 K HN 0.407 nan 8.250 nan 0.000 0.424 58 Y N 0.907 121.210 120.300 0.005 0.000 2.313 58 Y HA 0.158 4.708 4.550 -0.000 0.000 0.332 58 Y C 0.477 176.389 175.900 0.019 0.000 1.071 58 Y CA 0.071 58.178 58.100 0.013 0.000 1.169 58 Y CB 1.612 40.081 38.460 0.014 0.000 1.192 58 Y HN 0.384 nan 8.280 nan 0.000 0.487 59 T N 5.873 120.513 114.554 0.144 0.000 2.770 59 T HA 0.587 4.937 4.350 -0.000 0.000 0.283 59 T C -0.420 174.362 174.700 0.136 0.000 0.988 59 T CA -0.492 61.675 62.100 0.113 0.000 0.957 59 T CB 0.252 69.160 68.868 0.067 0.000 0.930 59 T HN 0.357 nan 8.240 nan 0.000 0.443 60 I N 3.422 124.067 120.570 0.126 0.000 2.436 60 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 60 I C -0.060 176.127 176.117 0.117 0.000 1.010 60 I CA -0.785 60.592 61.300 0.128 0.000 1.098 60 I CB 1.728 39.787 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 -1.430 175.258 176.600 0.148 0.000 0.934 61 K CA -0.837 55.532 56.287 0.137 0.000 0.798 61 K CB 3.201 35.787 32.500 0.144 0.000 1.204 61 K HN 0.229 nan 8.250 nan 0.000 0.427 62 V N 1.850 121.846 119.914 0.136 0.000 2.789 62 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 62 V C -0.841 175.310 176.094 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 2.116 122.345 120.200 0.049 0.000 2.210 63 E HA 0.698 5.048 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 -0.587 55.751 56.400 -0.103 0.000 0.761 63 E CB 2.724 32.370 29.700 -0.090 0.000 1.156 63 E HN 0.414 nan 8.360 nan 0.000 0.412 64 V N 4.483 124.253 119.914 -0.240 0.000 2.588 64 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 64 V C -2.229 173.641 176.094 -0.372 0.000 1.042 64 V CA -1.931 60.187 62.300 -0.304 0.000 0.877 64 V CB 1.828 33.577 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 -0.864 176.364 177.300 -0.120 0.000 1.227 65 P CA -0.517 62.418 63.100 -0.275 0.000 0.781 65 P CB 1.012 32.518 31.700 -0.324 0.000 0.906 66 K N 2.466 122.895 120.400 0.048 0.000 2.349 66 K HA 0.172 4.492 4.320 -0.000 0.000 0.288 66 K C 0.330 177.049 176.600 0.198 0.000 1.058 66 K CA -0.355 55.982 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 3.561 123.541 119.914 0.110 0.000 3.085 67 V HA 0.080 4.200 4.120 -0.000 0.000 0.245 67 V C 0.613 176.794 176.094 0.146 0.000 1.114 67 V CA 0.646 63.019 62.300 0.123 0.000 1.108 67 V CB 0.171 32.040 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 0.865 52.955 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 1.429 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 0.242 175.107 174.700 0.276 0.000 1.733 69 T CA 1.482 63.698 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 0.703 120.641 119.800 0.231 0.000 2.386 70 Q HA 0.331 4.671 4.340 -0.000 0.000 0.282 70 Q C -0.684 175.280 176.000 -0.061 0.000 1.050 70 Q CA 0.605 56.431 55.803 0.038 0.000 0.918 70 Q CB 0.486 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 3.862 118.310 114.554 -0.177 0.000 2.788 71 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 71 T C -0.708 173.915 174.700 -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 69.753 68.868 -0.125 0.000 0.946 71 T HN 0.448 nan 8.240 nan 0.000 0.453 72 V N 3.592 123.459 119.914 -0.077 0.000 2.485 72 V HA 0.384 4.504 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 0.952 63.212 62.300 -0.066 0.000 1.067 72 V CB 0.094 31.896 31.823 -0.034 0.000 0.967 72 V HN 1.228 nan 8.190 nan 0.000 0.479 73 G N 3.703 112.456 108.800 -0.079 0.000 2.176 73 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.253 73 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.253 73 G C 0.552 175.401 174.900 -0.086 0.000 0.979 73 G CA -0.070 44.989 45.100 -0.068 0.000 0.641 73 G HN 1.313 nan 8.290 nan 0.000 0.530 74 G N -0.991 107.736 108.800 -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 0.095 174.903 174.900 -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 1.313 121.150 119.914 -0.129 0.000 2.353 75 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 75 V C 0.018 176.006 176.094 -0.178 0.000 1.049 75 V CA -0.074 62.152 62.300 -0.124 0.000 0.896 75 V CB 0.521 32.300 31.823 -0.072 0.000 1.025 75 V HN 0.703 nan 8.190 nan 0.000 0.475 76 E N 5.493 125.526 120.200 -0.279 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 -0.427 0.000 0.755 76 E CB 1.731 30.760 29.700 -1.117 0.000 1.117 76 E HN 0.302 nan 8.360 nan 0.000 0.410 77 L N 3.743 124.971 121.223 0.009 0.000 2.323 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 77 L C -2.063 174.952 176.870 0.241 0.000 1.012 77 L CA -2.480 52.432 54.840 0.120 0.000 0.820 77 L CB 0.874 42.973 42.059 0.067 0.000 1.334 77 L HN 0.461 nan 8.230 nan 0.000 0.427 78 P HA 0.139 nan 4.420 nan 0.000 0.271 78 P C 0.959 178.414 177.300 0.258 0.000 1.218 78 P CA -0.334 62.871 63.100 0.175 0.000 0.780 78 P CB 1.283 33.052 31.700 0.116 0.000 0.901 79 V N 2.418 122.445 119.914 0.188 0.000 2.380 79 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 79 V C 2.519 178.756 176.094 0.238 0.000 1.063 79 V CA 2.687 65.110 62.300 0.205 0.000 1.055 79 V CB -1.404 30.507 31.823 0.146 0.000 0.657 79 V HN 0.783 nan 8.190 nan 0.000 0.455 80 A N -0.639 122.294 122.820 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 1.361 53.502 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 0.567 nan 8.150 nan 0.000 0.465 81 A N -2.455 120.405 122.820 0.066 0.000 2.178 81 A HA 0.153 4.473 4.320 -0.000 0.000 0.211 81 A C 1.290 178.683 177.584 -0.319 0.000 1.157 81 A CA 0.349 52.294 52.037 -0.155 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 -0.165 121.132 121.300 -0.006 0.000 2.846 82 W HA 0.375 5.035 4.660 -0.000 0.000 0.391 82 W C 0.324 176.789 176.519 -0.090 0.000 1.011 82 W CA -0.343 56.977 57.345 -0.041 0.000 1.832 82 W CB 0.683 30.122 29.460 -0.035 0.000 1.151 82 W HN -0.037 nan 8.180 nan 0.000 0.582 83 R N -0.041 120.488 120.500 0.048 0.000 2.651 83 R HA 0.517 4.857 4.340 -0.000 0.000 0.278 83 R C -0.647 175.476 176.300 -0.296 0.000 1.010 83 R CA -0.599 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 1.453 116.924 115.700 -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 0.874 64.008 63.200 -0.110 0.000 1.046 84 S HN 0.360 nan 8.310 nan 0.000 0.506 85 Y N 1.435 121.747 120.300 0.020 0.000 2.361 85 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 85 Y C -0.425 175.494 175.900 0.032 0.000 0.965 85 Y CA -0.908 57.209 58.100 0.029 0.000 1.091 85 Y CB 1.295 39.772 38.460 0.029 0.000 1.182 85 Y HN 0.488 nan 8.280 nan 0.000 0.450 86 L N 4.010 125.335 121.223 0.169 0.000 2.334 86 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 86 L C -1.113 175.831 176.870 0.123 0.000 1.014 86 L CA -0.396 54.515 54.840 0.118 0.000 0.815 86 L CB 1.561 43.670 42.059 0.084 0.000 1.268 86 L HN 0.688 nan 8.230 nan 0.000 0.428 87 N N 5.487 124.244 118.700 0.095 0.000 2.558 87 N HA 0.439 5.179 4.740 -0.000 0.000 0.285 87 N C -1.801 173.749 175.510 0.067 0.000 1.112 87 N CA -0.289 52.811 53.050 0.084 0.000 0.857 87 N CB 1.258 39.789 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 0.427 4.907 4.480 -0.000 0.000 0.325 88 M C -0.580 175.760 176.300 0.067 0.000 1.092 88 M CA -0.597 54.738 55.300 0.058 0.000 0.961 88 M CB 2.502 35.132 32.600 0.050 0.000 1.672 88 M HN 0.120 nan 8.290 nan 0.000 0.438 89 E N 2.555 122.791 120.200 0.060 0.000 2.199 89 E HA 0.522 4.872 4.350 -0.000 0.000 0.265 89 E C -1.729 174.915 176.600 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 0.371 nan 8.360 nan 0.000 0.412 90 L N 2.730 124.018 121.223 0.107 0.000 2.319 90 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 90 L C -0.900 176.047 176.870 0.129 0.000 1.005 90 L CA -0.083 54.821 54.840 0.106 0.000 0.828 90 L CB 1.735 43.856 42.059 0.102 0.000 1.227 90 L HN 0.356 nan 8.230 nan 0.000 0.415 91 T N 6.850 121.455 114.554 0.085 0.000 2.749 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 91 T C -0.150 174.593 174.700 0.072 0.000 0.970 91 T CA -0.024 62.118 62.100 0.069 0.000 0.980 91 T CB 0.373 69.268 68.868 0.045 0.000 0.924 91 T HN 0.414 nan 8.240 nan 0.000 0.456 92 I N 5.376 125.992 120.570 0.077 0.000 2.436 92 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 92 I C -2.441 173.697 176.117 0.035 0.000 1.010 92 I CA -2.823 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 0.064 nan 4.420 nan 0.000 0.267 93 P C 1.117 178.354 177.300 -0.106 0.000 1.200 93 P CA -0.062 63.044 63.100 0.009 0.000 0.772 93 P CB 0.529 32.317 31.700 0.147 0.000 0.855 94 I N -1.919 118.460 120.570 -0.319 0.000 2.850 94 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 94 I C 0.815 176.632 176.117 -0.501 0.000 1.257 94 I CA 1.491 62.543 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 2.324 122.282 119.950 0.014 0.000 2.710 95 F HA 0.357 4.884 4.527 -0.000 0.000 0.298 95 F C 1.875 177.684 175.800 0.015 0.000 1.137 95 F CA -0.142 57.865 58.000 0.013 0.000 1.444 95 F CB -0.657 38.349 39.000 0.010 0.000 1.111 95 F HN 0.017 nan 8.300 nan 0.000 0.580 96 A N 1.113 123.997 122.820 0.107 0.000 2.492 96 A HA 0.383 4.703 4.320 -0.000 0.000 0.254 96 A C 0.860 178.483 177.584 0.064 0.000 1.091 96 A CA -0.042 52.050 52.037 0.091 0.000 0.768 96 A CB -0.440 18.601 19.000 0.068 0.000 1.028 96 A HN 0.313 nan 8.150 nan 0.000 0.498 97 T N 1.034 115.626 114.554 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 -0.003 62.125 62.100 0.047 0.000 0.957 97 T CB 0.225 69.119 68.868 0.044 0.000 1.130 97 T HN 0.507 nan 8.240 nan 0.000 0.526 98 N N 0.322 119.039 118.700 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 0.985 116.695 115.700 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 1.070 59.277 58.200 0.012 0.000 0.999 99 S CB -0.276 62.932 63.200 0.014 0.000 0.844 99 S HN 0.334 nan 8.310 nan 0.000 0.459 100 D N 1.123 121.537 120.400 0.022 0.000 2.104 100 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 100 D C 2.075 178.385 176.300 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 0.188 59.207 59.018 0.002 0.000 1.757 101 C CB -0.831 26.915 27.740 0.011 0.000 1.962 101 C HN 0.390 nan 8.230 nan 0.000 0.499 102 E N 0.393 120.585 120.200 -0.013 0.000 2.077 102 E HA -0.227 4.123 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 0.992 57.380 56.400 -0.020 0.000 0.800 102 E CB -0.187 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 0.624 121.841 121.223 -0.011 0.000 2.093 103 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 103 L C 2.035 178.897 176.870 -0.013 0.000 1.085 103 L CA 1.113 55.947 54.840 -0.009 0.000 0.755 103 L CB -0.030 42.029 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 -0.275 3.895 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 0.980 62.269 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 0.068 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 2.410 178.477 176.094 -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 0.221 120.601 120.400 -0.034 0.000 2.097 106 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 106 K C 2.313 178.899 176.600 -0.022 0.000 1.050 106 K CA 1.365 57.636 56.287 -0.026 0.000 0.938 106 K CB -0.376 32.112 32.500 -0.020 0.000 0.718 106 K HN 0.471 nan 8.250 nan 0.000 0.442 107 A N 1.412 124.220 122.820 -0.020 0.000 1.902 107 A HA -0.163 4.157 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 1.432 53.460 52.037 -0.015 0.000 0.623 107 A CB -0.413 18.581 19.000 -0.010 0.000 0.818 107 A HN 0.187 nan 8.150 nan 0.000 0.443 108 M N -0.241 119.344 119.600 -0.024 0.000 2.117 108 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 108 M C 2.450 178.736 176.300 -0.024 0.000 1.065 108 M CA 1.876 57.160 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 -1.130 118.653 119.800 -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 1.199 56.987 55.803 -0.025 0.000 0.901 109 Q CB -0.488 28.232 28.738 -0.030 0.000 0.981 109 Q HN 0.514 nan 8.270 nan 0.000 0.483 110 G N 2.121 110.911 108.800 -0.017 0.000 2.402 110 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 110 G HA3 -0.232 3.728 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 0.653 45.745 45.100 -0.013 0.000 0.777 110 G HN 0.293 nan 8.290 nan 0.000 0.539 111 L N 0.182 121.398 121.223 -0.011 0.000 2.089 111 L HA -0.008 4.332 4.340 -0.000 0.000 0.213 111 L C 2.190 179.056 176.870 -0.006 0.000 1.079 111 L CA 1.639 56.474 54.840 -0.008 0.000 0.758 111 L CB -0.122 41.934 42.059 -0.006 0.000 0.891 111 L HN 0.214 nan 8.230 nan 0.000 0.433 112 L N -1.160 120.059 121.223 -0.007 0.000 2.640 112 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 112 L C 0.948 177.815 176.870 -0.005 0.000 1.123 112 L CA -0.286 54.552 54.840 -0.004 0.000 0.900 112 L CB -0.328 41.730 42.059 -0.002 0.000 1.146 112 L HN 0.074 nan 8.230 nan 0.000 0.484 113 K N 1.304 121.700 120.400 -0.007 0.000 2.469 113 K HA -0.024 4.296 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 -0.235 56.048 56.287 -0.007 0.000 0.974 113 K CB 0.552 33.047 32.500 -0.009 0.000 0.913 113 K HN -0.087 nan 8.250 nan 0.000 0.493 114 D N 1.372 121.770 120.400 -0.004 0.000 2.472 114 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 114 D C 1.113 177.411 176.300 -0.004 0.000 1.141 114 D CA 1.684 55.682 54.000 -0.002 0.000 0.875 114 D CB 0.823 41.623 40.800 -0.001 0.000 1.192 114 D HN 0.773 nan 8.370 nan 0.000 0.450 115 G N 2.380 111.178 108.800 -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 0.539 175.432 174.900 -0.013 0.000 1.027 115 G CA -0.213 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 2.076 120.769 118.700 -0.012 0.000 2.482 116 N HA 0.376 5.116 4.740 -0.000 0.000 0.260 116 N C -0.736 174.762 175.510 -0.021 0.000 1.236 116 N CA -1.142 51.898 53.050 -0.017 0.000 0.938 116 N CB 1.129 39.608 38.487 -0.014 0.000 1.128 116 N HN 0.147 nan 8.380 nan 0.000 0.448 117 P HA -0.153 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 1.205 64.281 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 1.048 121.610 120.570 -0.015 0.000 2.142 118 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 118 I C -0.262 175.858 176.117 0.004 0.000 1.078 118 I CA 1.930 63.228 61.300 -0.003 0.000 1.343 118 I CB -3.137 34.863 38.000 0.000 0.000 1.046 118 I HN 0.078 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 1.566 64.671 63.100 0.009 0.000 0.817 119 P CB -0.117 31.587 31.700 0.006 0.000 0.785 120 S N -0.695 115.009 115.700 0.008 0.000 2.527 120 S HA 0.190 4.660 4.470 -0.000 0.000 0.222 120 S C 2.109 176.727 174.600 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 2.350 125.187 122.820 0.028 0.000 1.874 121 A HA 0.231 4.551 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 0.887 52.957 52.037 0.055 0.000 0.615 121 A CB -0.701 18.326 19.000 0.046 0.000 0.830 121 A HN 0.488 nan 8.150 nan 0.000 0.443 122 I N 0.026 120.616 120.570 0.033 0.000 2.163 122 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 122 I C 2.888 179.020 176.117 0.026 0.000 1.085 122 I CA 1.273 62.590 61.300 0.028 0.000 1.347 122 I CB -0.315 37.699 38.000 0.024 0.000 1.044 122 I HN 0.347 nan 8.210 nan 0.000 0.408 123 A N 0.349 123.185 122.820 0.026 0.000 2.067 123 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 123 A C 2.148 179.746 177.584 0.025 0.000 1.158 123 A CA 1.483 53.534 52.037 0.023 0.000 0.661 123 A CB -0.479 18.534 19.000 0.022 0.000 0.801 123 A HN 0.442 nan 8.150 nan 0.000 0.452 124 A N -1.230 121.611 122.820 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 0.135 52.194 52.037 0.037 0.000 0.903 124 A CB -0.347 18.691 19.000 0.063 0.000 0.997 124 A HN 0.383 nan 8.150 nan 0.000 0.510 125 N N -0.021 118.693 118.700 0.024 0.000 2.754 125 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 125 N C -0.514 175.010 175.510 0.022 0.000 1.093 125 N CA 1.218 54.277 53.050 0.014 0.000 0.699 125 N CB -1.262 37.225 38.487 -0.001 0.000 1.016 125 N HN 0.485 nan 8.380 nan 0.000 0.552 126 S N -1.825 113.904 115.700 0.048 0.000 2.709 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.302 126 S C 0.861 175.515 174.600 0.090 0.000 1.127 126 S CA -0.219 58.024 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 0.033 108.904 108.800 0.118 0.000 2.702 127 G HA2 0.617 4.577 3.960 -0.000 0.000 0.254 127 G HA3 0.617 4.577 3.960 -0.000 0.000 0.254 127 G C -0.760 174.247 174.900 0.180 0.000 1.380 127 G CA -0.552 44.617 45.100 0.114 0.000 1.042 127 G HN 0.497 nan 8.290 nan 0.000 0.557 128 I N 0.458 121.102 120.570 0.124 0.000 2.440 128 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 128 I C -0.250 175.961 176.117 0.156 0.000 0.995 128 I CA -0.444 60.892 61.300 0.061 0.000 1.306 128 I CB 0.654 38.657 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