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 1zdj_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 S N 0.535 116.259 115.700 0.040 0.000 2.520 2 S HA 0.151 4.621 4.470 -0.000 0.000 0.327 2 S C -0.783 173.864 174.600 0.077 0.000 0.591 2 S CA 0.402 58.629 58.200 0.046 0.000 0.675 2 S CB -1.175 62.041 63.200 0.026 0.000 1.031 2 S HN 1.309 nan 8.310 nan 0.000 0.558 3 N N 2.979 121.749 118.700 0.117 0.000 2.187 3 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 3 N C -0.093 175.615 175.510 0.330 0.000 1.152 3 N CA -0.417 52.734 53.050 0.168 0.000 0.872 3 N CB 0.293 38.859 38.487 0.132 0.000 1.025 3 N HN 0.412 nan 8.380 nan 0.000 0.514 4 F N 4.149 124.142 119.950 0.072 0.000 2.605 4 F HA 0.240 4.767 4.527 -0.000 0.000 0.352 4 F C 0.268 176.143 175.800 0.125 0.000 1.236 4 F CA -0.793 57.247 58.000 0.068 0.000 1.267 4 F CB -0.876 37.986 39.000 -0.230 0.000 1.632 4 F HN -0.006 nan 8.300 nan 0.000 0.639 5 T N 0.826 115.641 114.554 0.435 0.000 2.907 5 T HA 0.348 4.697 4.350 -0.000 0.000 0.290 5 T C -0.437 174.571 174.700 0.513 0.000 1.066 5 T CA -0.974 61.286 62.100 0.266 0.000 1.012 5 T CB 1.771 70.745 68.868 0.177 0.000 1.184 5 T HN 0.451 nan 8.240 nan 0.000 0.522 6 Q N 0.553 120.536 119.800 0.306 0.000 2.392 6 Q HA 0.484 4.824 4.340 -0.000 0.000 0.262 6 Q C -1.194 175.008 176.000 0.336 0.000 1.003 6 Q CA -0.458 55.527 55.803 0.303 0.000 0.888 6 Q CB 0.188 29.000 28.738 0.122 0.000 1.260 6 Q HN 0.665 nan 8.270 nan 0.000 0.435 7 F N -0.296 119.657 119.950 0.004 0.000 2.711 7 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 7 F C -1.818 173.929 175.800 -0.087 0.000 1.141 7 F CA -1.330 56.633 58.000 -0.063 0.000 0.941 7 F CB 0.682 39.609 39.000 -0.121 0.000 1.349 7 F HN 0.141 nan 8.300 nan 0.000 0.464 8 V N 3.320 123.227 119.914 -0.011 0.000 2.385 8 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 8 V C 0.579 176.574 176.094 -0.164 0.000 1.043 8 V CA -0.186 62.028 62.300 -0.144 0.000 0.906 8 V CB 0.696 32.489 31.823 -0.050 0.000 0.995 8 V HN 0.907 nan 8.190 nan 0.000 0.467 9 L N 6.392 127.394 121.223 -0.368 0.000 2.102 9 L HA 0.233 4.573 4.340 -0.000 0.000 0.202 9 L C 0.796 177.574 176.870 -0.154 0.000 1.076 9 L CA 1.748 56.425 54.840 -0.271 0.000 0.761 9 L CB 0.452 42.272 42.059 -0.398 0.000 0.921 9 L HN 0.437 nan 8.230 nan 0.000 0.444 10 V N 1.338 121.118 119.914 -0.224 0.000 2.334 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.281 10 V C -0.913 175.114 176.094 -0.112 0.000 1.016 10 V CA -0.869 61.343 62.300 -0.146 0.000 0.832 10 V CB 1.039 32.748 31.823 -0.190 0.000 0.999 10 V HN 0.119 nan 8.190 nan 0.000 0.439 11 D N 4.295 124.659 120.400 -0.060 0.000 2.411 11 D HA 0.175 4.815 4.640 -0.000 0.000 0.225 11 D C 0.328 176.608 176.300 -0.032 0.000 1.156 11 D CA -0.091 53.883 54.000 -0.043 0.000 0.874 11 D CB 0.704 41.490 40.800 -0.024 0.000 1.034 11 D HN 0.410 nan 8.370 nan 0.000 0.502 12 N N 2.363 121.041 118.700 -0.036 0.000 2.376 12 N HA 0.199 4.939 4.740 -0.000 0.000 0.249 12 N C 0.425 175.924 175.510 -0.018 0.000 1.140 12 N CA -0.029 53.007 53.050 -0.023 0.000 0.870 12 N CB 0.714 39.187 38.487 -0.024 0.000 1.124 12 N HN 0.652 nan 8.380 nan 0.000 0.505 13 G N 0.394 109.184 108.800 -0.018 0.000 2.422 13 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.290 13 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.290 13 G C 1.108 175.999 174.900 -0.015 0.000 1.059 13 G CA 0.511 45.603 45.100 -0.013 0.000 1.242 13 G HN 0.593 nan 8.290 nan 0.000 0.520 14 G N -0.473 108.316 108.800 -0.018 0.000 2.494 14 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.252 14 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.252 14 G C 0.871 175.759 174.900 -0.019 0.000 1.025 14 G CA 1.695 46.784 45.100 -0.018 0.000 0.638 14 G HN 2.062 nan 8.290 nan 0.000 0.544 15 T N 0.062 114.605 114.554 -0.018 0.000 2.809 15 T HA 0.592 4.942 4.350 -0.000 0.000 0.296 15 T C 0.876 175.564 174.700 -0.020 0.000 1.015 15 T CA 1.254 63.344 62.100 -0.017 0.000 0.954 15 T CB 0.419 69.280 68.868 -0.011 0.000 0.950 15 T HN 2.073 nan 8.240 nan 0.000 0.450 16 G N 4.247 113.032 108.800 -0.025 0.000 2.171 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.238 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.238 16 G C -0.240 174.631 174.900 -0.048 0.000 1.039 16 G CA -0.317 44.766 45.100 -0.028 0.000 0.759 16 G HN 0.685 nan 8.290 nan 0.000 0.501 17 D N -0.818 119.546 120.400 -0.060 0.000 2.358 17 D HA 0.481 5.121 4.640 -0.000 0.000 0.244 17 D C 0.588 176.806 176.300 -0.137 0.000 1.163 17 D CA -0.037 53.909 54.000 -0.090 0.000 0.945 17 D CB 1.614 42.367 40.800 -0.078 0.000 1.152 17 D HN 0.142 nan 8.370 nan 0.000 0.451 18 V N 1.420 121.204 119.914 -0.217 0.000 2.350 18 V HA 0.252 4.372 4.120 -0.000 0.000 0.285 18 V C 0.326 176.225 176.094 -0.326 0.000 1.014 18 V CA -0.517 61.585 62.300 -0.330 0.000 0.831 18 V CB 1.530 32.968 31.823 -0.641 0.000 1.000 18 V HN 0.440 nan 8.190 nan 0.000 0.433 19 T N 4.450 118.855 114.554 -0.249 0.000 2.875 19 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 19 T C -0.472 174.076 174.700 -0.254 0.000 0.995 19 T CA -0.203 61.754 62.100 -0.239 0.000 1.060 19 T CB 1.811 70.598 68.868 -0.135 0.000 0.967 19 T HN 0.359 nan 8.240 nan 0.000 0.476 20 V N 2.399 122.104 119.914 -0.348 0.000 2.540 20 V HA 0.817 4.937 4.120 -0.000 0.000 0.302 20 V C -0.465 175.606 176.094 -0.038 0.000 1.035 20 V CA -0.521 61.636 62.300 -0.238 0.000 0.873 20 V CB 1.540 33.093 31.823 -0.449 0.000 0.992 20 V HN 1.083 nan 8.190 nan 0.000 0.428 21 A N 7.135 130.034 122.820 0.132 0.000 2.380 21 A HA 0.963 5.283 4.320 -0.000 0.000 0.315 21 A C -2.934 174.753 177.584 0.171 0.000 1.101 21 A CA -2.088 50.065 52.037 0.194 0.000 0.771 21 A CB 1.828 20.858 19.000 0.050 0.000 1.287 21 A HN 0.638 nan 8.150 nan 0.000 0.436 22 P HA 0.009 nan 4.420 nan 0.000 0.261 22 P C 0.538 177.704 177.300 -0.223 0.000 1.173 22 P CA 0.962 63.711 63.100 -0.584 0.000 0.760 22 P CB 0.705 31.666 31.700 -1.230 0.000 0.783 23 S N 0.721 116.388 115.700 -0.054 0.000 2.684 23 S HA 0.247 4.717 4.470 -0.000 0.000 0.268 23 S C 0.275 174.924 174.600 0.080 0.000 1.075 23 S CA -0.194 58.022 58.200 0.026 0.000 1.184 23 S CB 0.034 63.279 63.200 0.075 0.000 1.129 23 S HN 0.443 nan 8.310 nan 0.000 0.630 24 N N -0.424 118.374 118.700 0.164 0.000 2.815 24 N HA 0.420 5.160 4.740 -0.000 0.000 0.253 24 N C -2.056 173.640 175.510 0.311 0.000 1.202 24 N CA -0.585 52.573 53.050 0.181 0.000 0.925 24 N CB 1.292 39.848 38.487 0.116 0.000 1.622 24 N HN 0.071 nan 8.380 nan 0.000 0.497 25 F N 1.195 121.178 119.950 0.054 0.000 2.901 25 F HA 0.563 5.090 4.527 0.000 0.000 0.329 25 F C 0.047 175.833 175.800 -0.024 0.000 1.185 25 F CA -0.213 57.785 58.000 -0.003 0.000 1.114 25 F CB 0.204 39.243 39.000 0.065 0.000 1.199 25 F HN 0.578 nan 8.300 nan 0.000 0.513 26 A N 1.152 123.942 122.820 -0.050 0.000 2.520 26 A HA 0.236 4.556 4.320 -0.000 0.000 0.245 26 A C 1.022 178.471 177.584 -0.224 0.000 1.072 26 A CA 0.690 52.667 52.037 -0.101 0.000 0.761 26 A CB -0.211 18.766 19.000 -0.037 0.000 1.004 26 A HN 0.570 nan 8.150 nan 0.000 0.499 27 N N 0.853 119.413 118.700 -0.233 0.000 2.782 27 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 27 N C 0.922 176.205 175.510 -0.379 0.000 1.101 27 N CA 1.855 54.759 53.050 -0.243 0.000 0.764 27 N CB -1.362 37.028 38.487 -0.160 0.000 1.122 27 N HN 2.105 nan 8.380 nan 0.000 0.561 28 G N -1.316 107.058 108.800 -0.710 0.000 2.168 28 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 28 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 28 G C 0.070 174.477 174.900 -0.822 0.000 0.977 28 G CA 0.488 45.014 45.100 -0.958 0.000 0.659 28 G HN 0.442 nan 8.290 nan 0.000 0.533 29 V N 1.579 121.116 119.914 -0.627 0.000 2.320 29 V HA 0.651 4.771 4.120 -0.000 0.000 0.265 29 V C 0.974 176.883 176.094 -0.308 0.000 1.048 29 V CA -0.271 61.830 62.300 -0.331 0.000 0.865 29 V CB 0.815 32.534 31.823 -0.174 0.000 1.043 29 V HN 0.955 nan 8.190 nan 0.000 0.474 30 A N 4.896 127.550 122.820 -0.276 0.000 2.440 30 A HA 0.495 4.815 4.320 -0.000 0.000 0.251 30 A C 0.184 177.607 177.584 -0.267 0.000 1.089 30 A CA -0.082 51.646 52.037 -0.515 0.000 0.779 30 A CB 0.275 18.602 19.000 -1.121 0.000 1.022 30 A HN 0.859 nan 8.150 nan 0.000 0.492 31 E N 2.571 122.713 120.200 -0.096 0.000 2.266 31 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 31 E C -1.678 175.071 176.600 0.248 0.000 0.879 31 E CA -0.596 55.912 56.400 0.181 0.000 0.762 31 E CB 1.220 31.023 29.700 0.171 0.000 1.199 31 E HN 0.745 nan 8.360 nan 0.000 0.422 32 W N 5.723 127.215 121.300 0.320 0.000 2.839 32 W HA 0.489 5.149 4.660 -0.000 0.000 0.334 32 W C -0.349 176.252 176.519 0.137 0.000 1.064 32 W CA -0.739 56.755 57.345 0.248 0.000 1.236 32 W CB 1.654 31.288 29.460 0.290 0.000 1.405 32 W HN 0.502 nan 8.180 nan 0.000 0.478 33 I N -0.099 120.645 120.570 0.290 0.000 2.969 33 I HA 0.647 4.817 4.170 -0.000 0.000 0.307 33 I C 0.237 176.426 176.117 0.121 0.000 1.149 33 I CA -0.822 60.592 61.300 0.189 0.000 1.008 33 I CB 1.954 40.041 38.000 0.144 0.000 1.232 33 I HN 0.207 nan 8.210 nan 0.000 0.435 34 S N 1.782 117.549 115.700 0.113 0.000 2.655 34 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 34 S C 0.431 175.067 174.600 0.059 0.000 1.240 34 S CA -0.460 57.779 58.200 0.064 0.000 0.986 34 S CB 1.368 64.632 63.200 0.108 0.000 0.985 34 S HN 0.758 nan 8.310 nan 0.000 0.562 35 S N 1.920 117.639 115.700 0.031 0.000 4.139 35 S HA 0.280 4.750 4.470 -0.000 0.000 0.215 35 S C -0.407 174.211 174.600 0.031 0.000 1.390 35 S CA -0.582 57.633 58.200 0.024 0.000 0.885 35 S CB -1.995 61.208 63.200 0.005 0.000 1.560 35 S HN 0.641 nan 8.310 nan 0.000 0.449 36 N N 0.272 118.996 118.700 0.040 0.000 3.204 36 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 36 N C -1.015 174.508 175.510 0.022 0.000 1.536 36 N CA -0.613 52.456 53.050 0.031 0.000 0.832 36 N CB 1.634 40.149 38.487 0.048 0.000 1.645 36 N HN 0.499 nan 8.380 nan 0.000 0.586 37 S N -0.269 115.434 115.700 0.006 0.000 2.593 37 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 37 S C 1.004 175.609 174.600 0.008 0.000 1.334 37 S CA -0.381 57.819 58.200 0.000 0.000 1.015 37 S CB 1.125 64.314 63.200 -0.019 0.000 0.912 37 S HN 0.457 nan 8.310 nan 0.000 0.541 38 R N 0.792 121.300 120.500 0.014 0.000 2.285 38 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 38 R C 2.156 178.466 176.300 0.017 0.000 1.068 38 R CA 1.127 57.242 56.100 0.025 0.000 1.004 38 R CB -0.503 29.818 30.300 0.035 0.000 0.873 38 R HN 0.893 nan 8.270 nan 0.000 0.467 39 S N -0.071 115.627 115.700 -0.004 0.000 2.470 39 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 39 S C 1.532 176.108 174.600 -0.039 0.000 1.006 39 S CA 0.275 58.466 58.200 -0.015 0.000 0.934 39 S CB 0.268 63.446 63.200 -0.037 0.000 0.778 39 S HN 0.307 nan 8.310 nan 0.000 0.517 40 Q N 0.598 120.372 119.800 -0.044 0.000 2.194 40 Q HA 0.507 4.847 4.340 -0.000 0.000 0.214 40 Q C 0.314 176.286 176.000 -0.047 0.000 0.838 40 Q CA -0.093 55.673 55.803 -0.061 0.000 0.972 40 Q CB 0.927 29.625 28.738 -0.066 0.000 1.131 40 Q HN 0.636 nan 8.270 nan 0.000 0.498 41 A N 0.386 123.199 122.820 -0.012 0.000 2.332 41 A HA 0.385 4.705 4.320 -0.000 0.000 0.258 41 A C -1.032 176.557 177.584 0.008 0.000 1.087 41 A CA -0.198 51.867 52.037 0.048 0.000 0.802 41 A CB 0.229 19.274 19.000 0.075 0.000 1.042 41 A HN 0.196 nan 8.150 nan 0.000 0.489 42 Y N 0.521 120.820 120.300 -0.001 0.000 2.327 42 Y HA 0.470 5.020 4.550 -0.000 0.000 0.336 42 Y C 0.590 176.507 175.900 0.028 0.000 1.035 42 Y CA 0.482 58.578 58.100 -0.006 0.000 1.165 42 Y CB 1.291 39.731 38.460 -0.034 0.000 1.181 42 Y HN 0.661 nan 8.280 nan 0.000 0.494 43 K N 2.492 122.995 120.400 0.171 0.000 2.378 43 K HA 0.791 5.111 4.320 -0.000 0.000 0.252 43 K C -1.989 174.740 176.600 0.214 0.000 0.931 43 K CA -0.680 55.720 56.287 0.189 0.000 0.794 43 K CB 1.544 34.135 32.500 0.151 0.000 1.181 43 K HN 0.469 nan 8.250 nan 0.000 0.425 44 V N 2.535 122.630 119.914 0.302 0.000 2.638 44 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 44 V C -0.575 175.811 176.094 0.487 0.000 1.052 44 V CA -0.720 61.782 62.300 0.337 0.000 0.885 44 V CB 1.862 33.864 31.823 0.299 0.000 0.999 44 V HN 1.010 nan 8.190 nan 0.000 0.424 45 T N 0.380 115.160 114.554 0.377 0.000 2.906 45 T HA 0.763 5.113 4.350 -0.000 0.000 0.295 45 T C -0.949 173.941 174.700 0.317 0.000 1.061 45 T CA -0.767 61.548 62.100 0.357 0.000 1.000 45 T CB 1.806 70.800 68.868 0.210 0.000 1.103 45 T HN 0.967 nan 8.240 nan 0.000 0.486 46 C N 2.591 122.064 119.300 0.289 0.000 2.891 46 C HA 0.892 5.352 4.460 -0.000 0.000 0.342 46 C C -0.985 174.089 174.990 0.139 0.000 1.126 46 C CA 0.173 59.338 59.018 0.245 0.000 1.322 46 C CB 0.564 28.514 27.740 0.350 0.000 1.763 46 C HN 1.497 nan 8.230 nan 0.000 0.491 47 S N 3.984 119.751 115.700 0.112 0.000 2.550 47 S HA 0.888 5.357 4.470 -0.000 0.000 0.270 47 S C -1.286 173.292 174.600 -0.037 0.000 1.145 47 S CA -0.597 57.611 58.200 0.015 0.000 0.852 47 S CB 1.271 64.446 63.200 -0.042 0.000 1.119 47 S HN 1.304 nan 8.310 nan 0.000 0.465 48 V N 0.993 120.813 119.914 -0.155 0.000 2.914 48 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 48 V C -0.246 175.704 176.094 -0.238 0.000 1.084 48 V CA -1.017 61.059 62.300 -0.374 0.000 0.963 48 V CB 1.506 32.998 31.823 -0.553 0.000 1.025 48 V HN 1.307 nan 8.190 nan 0.000 0.432 49 R N 1.414 121.771 120.500 -0.238 0.000 2.728 49 R HA 0.506 4.846 4.340 -0.000 0.000 0.274 49 R C -1.399 174.812 176.300 -0.148 0.000 1.032 49 R CA -0.918 55.089 56.100 -0.155 0.000 0.866 49 R CB 1.745 31.979 30.300 -0.111 0.000 1.263 49 R HN 0.597 nan 8.270 nan 0.000 0.475 50 Q N 1.378 121.112 119.800 -0.111 0.000 2.389 50 Q HA 0.150 4.490 4.340 -0.000 0.000 0.244 50 Q C 0.315 176.272 176.000 -0.072 0.000 1.056 50 Q CA 0.088 55.834 55.803 -0.095 0.000 0.908 50 Q CB 1.080 29.768 28.738 -0.084 0.000 1.273 50 Q HN 0.781 nan 8.270 nan 0.000 0.471 51 S N 1.688 117.349 115.700 -0.066 0.000 2.419 51 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 51 S C 0.754 175.333 174.600 -0.034 0.000 1.016 51 S CA 0.694 58.868 58.200 -0.044 0.000 0.974 51 S CB -0.110 63.070 63.200 -0.033 0.000 0.786 51 S HN 0.643 nan 8.310 nan 0.000 0.492 52 S N -1.144 114.534 115.700 -0.037 0.000 2.661 52 S HA 0.748 5.218 4.470 -0.000 0.000 0.268 52 S C 0.676 175.255 174.600 -0.036 0.000 1.162 52 S CA -0.354 57.830 58.200 -0.028 0.000 0.817 52 S CB 0.688 63.879 63.200 -0.014 0.000 1.141 52 S HN 0.543 nan 8.310 nan 0.000 0.477 53 A N 0.128 122.933 122.820 -0.026 0.000 2.019 53 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 53 A C 1.981 179.535 177.584 -0.049 0.000 1.164 53 A CA 2.087 54.106 52.037 -0.031 0.000 0.644 53 A CB -0.934 18.060 19.000 -0.011 0.000 0.805 53 A HN 0.735 nan 8.150 nan 0.000 0.449 54 Q N -0.723 119.056 119.800 -0.034 0.000 2.352 54 Q HA 0.180 4.520 4.340 -0.000 0.000 0.212 54 Q C -0.514 175.436 176.000 -0.083 0.000 0.888 54 Q CA 0.190 55.965 55.803 -0.048 0.000 0.934 54 Q CB 0.436 29.201 28.738 0.044 0.000 1.093 54 Q HN 0.612 nan 8.270 nan 0.000 0.523 55 N N -0.240 118.423 118.700 -0.062 0.000 2.321 55 N HA 0.412 5.152 4.740 -0.000 0.000 0.290 55 N C -1.138 174.329 175.510 -0.073 0.000 1.212 55 N CA -0.539 52.477 53.050 -0.057 0.000 0.767 55 N CB 1.637 40.113 38.487 -0.019 0.000 1.494 55 N HN -0.060 nan 8.380 nan 0.000 0.479 56 R N 0.657 121.113 120.500 -0.072 0.000 2.711 56 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 56 R C -0.573 175.672 176.300 -0.093 0.000 0.968 56 R CA -0.653 55.380 56.100 -0.110 0.000 0.924 56 R CB 2.328 32.549 30.300 -0.132 0.000 1.162 56 R HN 0.437 nan 8.270 nan 0.000 0.465 57 K N 2.655 122.969 120.400 -0.144 0.000 2.443 57 K HA 0.285 4.605 4.320 -0.000 0.000 0.252 57 K C -1.611 174.897 176.600 -0.153 0.000 0.933 57 K CA -0.570 55.673 56.287 -0.074 0.000 0.792 57 K CB 1.288 33.768 32.500 -0.033 0.000 1.185 57 K HN 0.450 nan 8.250 nan 0.000 0.425 58 Y N 1.123 121.425 120.300 0.003 0.000 2.320 58 Y HA 0.252 4.802 4.550 -0.000 0.000 0.334 58 Y C 0.136 176.046 175.900 0.017 0.000 1.055 58 Y CA -0.165 57.942 58.100 0.011 0.000 1.143 58 Y CB 2.227 40.696 38.460 0.014 0.000 1.193 58 Y HN 0.378 nan 8.280 nan 0.000 0.477 59 T N 5.713 120.360 114.554 0.154 0.000 2.809 59 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 59 T C -0.430 174.350 174.700 0.134 0.000 1.015 59 T CA -0.463 61.705 62.100 0.112 0.000 0.954 59 T CB -0.070 68.834 68.868 0.061 0.000 0.950 59 T HN 0.349 nan 8.240 nan 0.000 0.450 60 I N 3.379 124.026 120.570 0.129 0.000 2.404 60 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 60 I C 0.091 176.279 176.117 0.119 0.000 0.992 60 I CA -0.777 60.601 61.300 0.131 0.000 1.149 60 I CB 1.556 39.617 38.000 0.102 0.000 1.315 60 I HN 0.256 nan 8.210 nan 0.000 0.446 61 K N 5.365 125.850 120.400 0.140 0.000 2.427 61 K HA 0.786 5.106 4.320 -0.000 0.000 0.252 61 K C -1.488 175.204 176.600 0.154 0.000 0.931 61 K CA -0.794 55.576 56.287 0.139 0.000 0.793 61 K CB 3.171 35.755 32.500 0.139 0.000 1.211 61 K HN 0.257 nan 8.250 nan 0.000 0.426 62 V N 1.874 121.871 119.914 0.138 0.000 2.789 62 V HA 0.358 4.478 4.120 -0.000 0.000 0.311 62 V C -0.826 175.320 176.094 0.086 0.000 1.073 62 V CA -0.906 61.468 62.300 0.124 0.000 0.921 62 V CB 2.095 33.981 31.823 0.106 0.000 1.009 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 E N 2.273 122.497 120.200 0.040 0.000 2.199 63 E HA 0.675 5.025 4.350 -0.000 0.000 0.265 63 E C -1.617 174.883 176.600 -0.166 0.000 0.882 63 E CA -0.576 55.758 56.400 -0.109 0.000 0.759 63 E CB 2.707 32.353 29.700 -0.091 0.000 1.148 63 E HN 0.438 nan 8.360 nan 0.000 0.412 64 V N 4.557 124.311 119.914 -0.266 0.000 2.540 64 V HA 0.394 4.514 4.120 -0.000 0.000 0.302 64 V C -2.177 173.681 176.094 -0.393 0.000 1.035 64 V CA -1.911 60.166 62.300 -0.372 0.000 0.873 64 V CB 1.716 33.427 31.823 -0.187 0.000 0.992 64 V HN 0.591 nan 8.190 nan 0.000 0.428 65 P HA 0.206 nan 4.420 nan 0.000 0.278 65 P C -0.984 176.246 177.300 -0.116 0.000 1.238 65 P CA -0.646 62.297 63.100 -0.262 0.000 0.794 65 P CB 1.227 32.757 31.700 -0.283 0.000 0.955 66 K N 2.360 122.790 120.400 0.050 0.000 2.310 66 K HA 0.190 4.510 4.320 -0.000 0.000 0.290 66 K C 0.515 177.240 176.600 0.209 0.000 1.077 66 K CA -0.395 55.947 56.287 0.092 0.000 0.922 66 K CB 0.288 32.813 32.500 0.042 0.000 1.057 66 K HN 0.129 nan 8.250 nan 0.000 0.479 67 V N 3.551 123.534 119.914 0.116 0.000 2.725 67 V HA 0.014 4.134 4.120 -0.000 0.000 0.247 67 V C 0.850 177.037 176.094 0.156 0.000 1.058 67 V CA 0.843 63.221 62.300 0.129 0.000 1.080 67 V CB -0.159 31.716 31.823 0.087 0.000 0.713 67 V HN 0.874 nan 8.190 nan 0.000 0.465 68 A N 1.163 124.054 122.820 0.119 0.000 2.522 68 A HA 0.365 4.685 4.320 -0.000 0.000 0.256 68 A C 1.319 179.009 177.584 0.177 0.000 1.086 68 A CA 0.890 52.987 52.037 0.101 0.000 0.763 68 A CB -0.723 18.301 19.000 0.040 0.000 1.024 68 A HN 1.404 nan 8.150 nan 0.000 0.502 69 T N -0.799 113.857 114.554 0.171 0.000 5.658 69 T HA -0.280 4.070 4.350 -0.000 0.000 0.271 69 T C 0.258 175.123 174.700 0.276 0.000 2.170 69 T CA 1.402 63.630 62.100 0.214 0.000 3.657 69 T CB -2.467 66.531 68.868 0.216 0.000 0.929 69 T HN 1.559 nan 8.240 nan 0.000 1.134 70 Q N 1.006 120.947 119.800 0.234 0.000 2.361 70 Q HA 0.370 4.710 4.340 -0.000 0.000 0.276 70 Q C -0.787 175.172 176.000 -0.068 0.000 1.022 70 Q CA 0.562 56.373 55.803 0.015 0.000 0.898 70 Q CB 0.582 29.349 28.738 0.048 0.000 1.246 70 Q HN 0.517 nan 8.270 nan 0.000 0.410 71 T N 4.162 118.604 114.554 -0.185 0.000 2.801 71 T HA 0.258 4.608 4.350 -0.000 0.000 0.306 71 T C -0.542 174.083 174.700 -0.125 0.000 1.020 71 T CA -0.585 61.442 62.100 -0.123 0.000 0.948 71 T CB 0.839 69.627 68.868 -0.132 0.000 0.962 71 T HN 0.476 nan 8.240 nan 0.000 0.465 72 V N 3.633 123.503 119.914 -0.073 0.000 2.475 72 V HA 0.319 4.439 4.120 -0.000 0.000 0.292 72 V C 1.618 177.674 176.094 -0.063 0.000 1.003 72 V CA 1.081 63.346 62.300 -0.060 0.000 1.120 72 V CB -0.290 31.515 31.823 -0.029 0.000 0.937 72 V HN 1.231 nan 8.190 nan 0.000 0.476 73 G N 3.577 112.334 108.800 -0.073 0.000 2.176 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G C 0.556 175.408 174.900 -0.080 0.000 0.979 73 G CA -0.029 45.033 45.100 -0.063 0.000 0.641 73 G HN 1.317 nan 8.290 nan 0.000 0.530 74 G N -1.014 107.718 108.800 -0.113 0.000 2.580 74 G HA2 0.566 4.526 3.960 -0.000 0.000 0.278 74 G HA3 0.566 4.526 3.960 -0.000 0.000 0.278 74 G C 0.009 174.820 174.900 -0.149 0.000 1.212 74 G CA 0.135 45.160 45.100 -0.124 0.000 0.939 74 G HN 0.914 nan 8.290 nan 0.000 0.513 75 V N 1.075 120.911 119.914 -0.130 0.000 2.334 75 V HA 0.234 4.354 4.120 -0.000 0.000 0.267 75 V C -0.127 175.862 176.094 -0.176 0.000 1.040 75 V CA -0.171 62.055 62.300 -0.124 0.000 0.866 75 V CB 0.591 32.372 31.823 -0.071 0.000 1.019 75 V HN 0.698 nan 8.190 nan 0.000 0.468 76 E N 5.455 125.493 120.200 -0.269 0.000 2.114 76 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 76 E C -1.231 175.270 176.600 -0.164 0.000 0.896 76 E CA -0.676 55.478 56.400 -0.410 0.000 0.750 76 E CB 1.714 30.757 29.700 -1.095 0.000 1.121 76 E HN 0.300 nan 8.360 nan 0.000 0.413 77 L N 3.963 125.203 121.223 0.028 0.000 2.354 77 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 77 L C -2.068 174.948 176.870 0.244 0.000 1.005 77 L CA -2.420 52.501 54.840 0.134 0.000 0.819 77 L CB 0.894 42.996 42.059 0.072 0.000 1.311 77 L HN 0.468 nan 8.230 nan 0.000 0.423 78 P HA 0.217 nan 4.420 nan 0.000 0.278 78 P C 0.944 178.395 177.300 0.252 0.000 1.238 78 P CA -0.453 62.753 63.100 0.176 0.000 0.794 78 P CB 1.560 33.329 31.700 0.115 0.000 0.955 79 V N 2.201 122.227 119.914 0.187 0.000 2.380 79 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 79 V C 2.443 178.679 176.094 0.237 0.000 1.063 79 V CA 2.668 65.092 62.300 0.206 0.000 1.055 79 V CB -1.375 30.538 31.823 0.150 0.000 0.657 79 V HN 0.791 nan 8.190 nan 0.000 0.455 80 A N -0.838 122.094 122.820 0.188 0.000 2.209 80 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 80 A C 2.145 179.790 177.584 0.102 0.000 1.158 80 A CA 1.302 53.445 52.037 0.176 0.000 0.742 80 A CB -0.332 18.740 19.000 0.119 0.000 0.790 80 A HN 0.564 nan 8.150 nan 0.000 0.472 81 A N -2.341 120.519 122.820 0.067 0.000 2.169 81 A HA 0.231 4.551 4.320 -0.000 0.000 0.210 81 A C 1.200 178.586 177.584 -0.331 0.000 1.168 81 A CA 0.160 52.107 52.037 -0.150 0.000 0.813 81 A CB -0.375 18.495 19.000 -0.216 0.000 0.861 81 A HN 0.665 nan 8.150 nan 0.000 0.481 82 W N 0.210 121.506 121.300 -0.008 0.000 2.991 82 W HA 0.409 5.069 4.660 -0.000 0.000 0.391 82 W C 0.281 176.743 176.519 -0.095 0.000 1.054 82 W CA -0.298 57.022 57.345 -0.042 0.000 1.856 82 W CB 0.619 30.058 29.460 -0.034 0.000 1.132 82 W HN -0.021 nan 8.180 nan 0.000 0.601 83 R N -0.229 120.294 120.500 0.039 0.000 2.626 83 R HA 0.513 4.853 4.340 -0.000 0.000 0.274 83 R C -0.745 175.367 176.300 -0.313 0.000 1.031 83 R CA -0.678 55.308 56.100 -0.190 0.000 0.898 83 R CB 2.179 32.289 30.300 -0.315 0.000 1.222 83 R HN -0.299 nan 8.270 nan 0.000 0.455 84 S N 1.458 116.920 115.700 -0.397 0.000 2.501 84 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 84 S C -1.341 173.005 174.600 -0.422 0.000 1.096 84 S CA -0.552 57.493 58.200 -0.258 0.000 1.063 84 S CB 0.798 63.924 63.200 -0.124 0.000 1.042 84 S HN 0.356 nan 8.310 nan 0.000 0.494 85 Y N 1.756 122.064 120.300 0.013 0.000 2.331 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 85 Y C -0.343 175.574 175.900 0.027 0.000 0.960 85 Y CA -0.948 57.165 58.100 0.023 0.000 1.130 85 Y CB 1.156 39.630 38.460 0.024 0.000 1.164 85 Y HN 0.480 nan 8.280 nan 0.000 0.458 86 L N 4.243 125.560 121.223 0.156 0.000 2.325 86 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 86 L C -1.008 175.935 176.870 0.121 0.000 1.023 86 L CA -0.418 54.490 54.840 0.113 0.000 0.811 86 L CB 1.419 43.526 42.059 0.080 0.000 1.249 86 L HN 0.705 nan 8.230 nan 0.000 0.431 87 N N 5.620 124.377 118.700 0.095 0.000 2.558 87 N HA 0.398 5.138 4.740 -0.000 0.000 0.285 87 N C -1.732 173.818 175.510 0.067 0.000 1.112 87 N CA -0.287 52.813 53.050 0.084 0.000 0.857 87 N CB 1.193 39.724 38.487 0.074 0.000 1.376 87 N HN 0.703 nan 8.380 nan 0.000 0.526 88 M N 1.563 121.205 119.600 0.069 0.000 2.436 88 M HA 0.402 4.882 4.480 -0.000 0.000 0.331 88 M C -0.506 175.836 176.300 0.069 0.000 1.135 88 M CA -0.484 54.852 55.300 0.061 0.000 0.987 88 M CB 2.194 34.827 32.600 0.054 0.000 1.687 88 M HN 0.170 nan 8.290 nan 0.000 0.445 89 E N 2.749 122.987 120.200 0.063 0.000 2.244 89 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 89 E C -1.788 174.859 176.600 0.078 0.000 0.884 89 E CA -0.718 55.725 56.400 0.072 0.000 0.777 89 E CB 2.723 32.454 29.700 0.052 0.000 1.197 89 E HN 0.361 nan 8.360 nan 0.000 0.416 90 L N 2.999 124.293 121.223 0.118 0.000 2.294 90 L HA 0.368 4.707 4.340 -0.000 0.000 0.283 90 L C -0.736 176.221 176.870 0.145 0.000 1.015 90 L CA -0.026 54.886 54.840 0.121 0.000 0.831 90 L CB 1.565 43.693 42.059 0.115 0.000 1.217 90 L HN 0.297 nan 8.230 nan 0.000 0.420 91 T N 6.892 121.500 114.554 0.091 0.000 2.744 91 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 91 T C -0.128 174.616 174.700 0.074 0.000 0.957 91 T CA 0.043 62.185 62.100 0.069 0.000 1.002 91 T CB 0.277 69.171 68.868 0.044 0.000 0.919 91 T HN 0.413 nan 8.240 nan 0.000 0.468 92 I N 5.502 126.117 120.570 0.073 0.000 2.447 92 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 92 I C -2.499 173.636 176.117 0.029 0.000 1.023 92 I CA -2.744 58.598 61.300 0.070 0.000 1.083 92 I CB 2.363 40.430 38.000 0.112 0.000 1.245 92 I HN 0.289 nan 8.210 nan 0.000 0.434 93 P HA 0.077 nan 4.420 nan 0.000 0.267 93 P C 1.227 178.448 177.300 -0.132 0.000 1.200 93 P CA -0.145 62.957 63.100 0.003 0.000 0.772 93 P CB 0.543 32.341 31.700 0.165 0.000 0.855 94 I N -1.870 118.477 120.570 -0.373 0.000 2.953 94 I HA -0.188 3.982 4.170 -0.000 0.000 0.271 94 I C 0.531 176.326 176.117 -0.537 0.000 1.286 94 I CA 1.540 62.558 61.300 -0.470 0.000 1.449 94 I CB -0.802 36.881 38.000 -0.529 0.000 1.086 94 I HN 0.139 nan 8.210 nan 0.000 0.483 95 F N 2.211 122.169 119.950 0.013 0.000 2.743 95 F HA 0.423 4.950 4.527 -0.000 0.000 0.297 95 F C 1.841 177.650 175.800 0.015 0.000 1.131 95 F CA -0.179 57.828 58.000 0.012 0.000 1.426 95 F CB -0.566 38.440 39.000 0.010 0.000 1.116 95 F HN 0.006 nan 8.300 nan 0.000 0.583 96 A N 1.355 124.243 122.820 0.113 0.000 2.491 96 A HA 0.380 4.700 4.320 -0.000 0.000 0.261 96 A C 0.848 178.469 177.584 0.062 0.000 1.101 96 A CA 0.047 52.138 52.037 0.090 0.000 0.772 96 A CB -0.498 18.544 19.000 0.071 0.000 1.043 96 A HN 0.324 nan 8.150 nan 0.000 0.501 97 T N 0.949 115.540 114.554 0.062 0.000 2.771 97 T HA 0.173 4.523 4.350 -0.000 0.000 0.290 97 T C 1.070 175.792 174.700 0.036 0.000 1.005 97 T CA -0.081 62.046 62.100 0.046 0.000 0.944 97 T CB 0.286 69.180 68.868 0.043 0.000 1.147 97 T HN 0.484 nan 8.240 nan 0.000 0.534 98 N N 0.321 119.039 118.700 0.029 0.000 2.120 98 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 98 N C 2.234 177.755 175.510 0.017 0.000 1.024 98 N CA 1.361 54.424 53.050 0.023 0.000 0.852 98 N CB -0.877 37.621 38.487 0.019 0.000 1.003 98 N HN 0.597 nan 8.380 nan 0.000 0.424 99 S N 0.756 116.467 115.700 0.018 0.000 2.370 99 S HA -0.112 4.358 4.470 -0.000 0.000 0.226 99 S C 1.202 175.812 174.600 0.016 0.000 1.033 99 S CA 1.102 59.311 58.200 0.014 0.000 1.011 99 S CB -0.279 62.930 63.200 0.015 0.000 0.852 99 S HN 0.349 nan 8.310 nan 0.000 0.457 100 D N 0.838 121.253 120.400 0.025 0.000 2.117 100 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 100 D C 2.018 178.331 176.300 0.021 0.000 0.987 100 D CA 0.873 54.890 54.000 0.028 0.000 0.829 100 D CB -0.510 40.317 40.800 0.045 0.000 0.961 100 D HN 0.371 nan 8.370 nan 0.000 0.460 101 C N 0.914 120.226 119.300 0.021 0.000 2.432 101 C HA -0.043 4.417 4.460 -0.000 0.000 0.280 101 C C 2.493 177.476 174.990 -0.013 0.000 1.353 101 C CA 0.233 59.256 59.018 0.009 0.000 1.766 101 C CB -0.754 26.996 27.740 0.017 0.000 1.924 101 C HN 0.396 nan 8.230 nan 0.000 0.509 102 E N 0.528 120.723 120.200 -0.009 0.000 2.152 102 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 102 E C 1.992 178.581 176.600 -0.018 0.000 0.983 102 E CA 0.746 57.135 56.400 -0.018 0.000 0.818 102 E CB -0.188 29.505 29.700 -0.012 0.000 0.758 102 E HN 0.600 nan 8.360 nan 0.000 0.467 103 L N 0.829 122.048 121.223 -0.008 0.000 2.156 103 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 103 L C 2.033 178.897 176.870 -0.010 0.000 1.095 103 L CA 1.113 55.949 54.840 -0.006 0.000 0.770 103 L CB 0.029 42.089 42.059 0.001 0.000 0.914 103 L HN 0.081 nan 8.230 nan 0.000 0.439 104 I N -1.534 119.030 120.570 -0.010 0.000 2.315 104 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 104 I C 2.196 178.295 176.117 -0.030 0.000 1.117 104 I CA 0.833 62.125 61.300 -0.013 0.000 1.404 104 I CB -0.180 37.816 38.000 -0.006 0.000 1.071 104 I HN 0.075 nan 8.210 nan 0.000 0.419 105 V N 0.735 120.623 119.914 -0.043 0.000 2.453 105 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 105 V C 2.364 178.432 176.094 -0.042 0.000 1.048 105 V CA 1.635 63.900 62.300 -0.058 0.000 1.049 105 V CB -0.622 31.158 31.823 -0.071 0.000 0.672 105 V HN 0.364 nan 8.190 nan 0.000 0.457 106 K N 0.395 120.776 120.400 -0.030 0.000 2.097 106 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 106 K C 2.308 178.896 176.600 -0.019 0.000 1.049 106 K CA 1.400 57.673 56.287 -0.023 0.000 0.933 106 K CB -0.384 32.106 32.500 -0.017 0.000 0.717 106 K HN 0.464 nan 8.250 nan 0.000 0.442 107 A N 1.181 123.991 122.820 -0.017 0.000 1.972 107 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 107 A C 2.071 179.647 177.584 -0.014 0.000 1.169 107 A CA 1.438 53.468 52.037 -0.012 0.000 0.635 107 A CB -0.394 18.602 19.000 -0.008 0.000 0.810 107 A HN 0.193 nan 8.150 nan 0.000 0.446 108 M N -1.277 118.310 119.600 -0.021 0.000 2.236 108 M HA -0.142 4.338 4.480 -0.000 0.000 0.266 108 M C 2.345 178.632 176.300 -0.021 0.000 1.070 108 M CA 1.240 56.527 55.300 -0.022 0.000 1.137 108 M CB -0.341 32.240 32.600 -0.033 0.000 1.378 108 M HN 0.485 nan 8.290 nan 0.000 0.426 109 Q N -0.069 119.716 119.800 -0.025 0.000 2.119 109 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 109 Q C 2.216 178.207 176.000 -0.015 0.000 0.972 109 Q CA 1.362 57.151 55.803 -0.022 0.000 0.847 109 Q CB -0.302 28.420 28.738 -0.026 0.000 0.903 109 Q HN 0.655 nan 8.270 nan 0.000 0.433 110 G N 1.270 110.062 108.800 -0.014 0.000 2.404 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 110 G C 1.409 176.303 174.900 -0.010 0.000 1.174 110 G CA 0.647 45.740 45.100 -0.011 0.000 0.780 110 G HN 0.287 nan 8.290 nan 0.000 0.537 111 L N 0.099 121.316 121.223 -0.009 0.000 2.081 111 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 111 L C 2.233 179.100 176.870 -0.005 0.000 1.080 111 L CA 1.604 56.440 54.840 -0.007 0.000 0.754 111 L CB -0.140 41.916 42.059 -0.005 0.000 0.893 111 L HN 0.201 nan 8.230 nan 0.000 0.433 112 L N -0.864 120.356 121.223 -0.005 0.000 2.607 112 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 112 L C 1.013 177.882 176.870 -0.002 0.000 1.123 112 L CA -0.219 54.620 54.840 -0.001 0.000 0.890 112 L CB -0.342 41.717 42.059 0.001 0.000 1.103 112 L HN 0.113 nan 8.230 nan 0.000 0.468 113 K N 1.295 121.692 120.400 -0.005 0.000 2.414 113 K HA -0.054 4.266 4.320 -0.000 0.000 0.272 113 K C -0.314 176.284 176.600 -0.004 0.000 0.993 113 K CA -0.230 56.054 56.287 -0.005 0.000 0.964 113 K CB 0.526 33.022 32.500 -0.007 0.000 0.925 113 K HN -0.130 nan 8.250 nan 0.000 0.487 114 D N 1.555 121.953 120.400 -0.002 0.000 2.493 114 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 114 D C 0.954 177.252 176.300 -0.003 0.000 1.142 114 D CA 2.047 56.046 54.000 -0.001 0.000 0.872 114 D CB 0.441 41.241 40.800 0.000 0.000 1.173 114 D HN 0.724 nan 8.370 nan 0.000 0.467 115 G N 2.596 111.395 108.800 -0.002 0.000 2.213 115 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 115 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 115 G C 0.462 175.356 174.900 -0.011 0.000 0.991 115 G CA -0.269 44.828 45.100 -0.005 0.000 0.629 115 G HN 0.550 nan 8.290 nan 0.000 0.517 116 N N 1.258 119.951 118.700 -0.012 0.000 2.445 116 N HA 0.458 5.198 4.740 -0.000 0.000 0.264 116 N C -1.064 174.432 175.510 -0.024 0.000 1.227 116 N CA -1.428 51.611 53.050 -0.018 0.000 0.963 116 N CB 0.864 39.343 38.487 -0.015 0.000 1.188 116 N HN -0.018 nan 8.380 nan 0.000 0.491 117 P HA -0.170 nan 4.420 nan 0.000 0.216 117 P C 1.356 178.637 177.300 -0.032 0.000 1.167 117 P CA 1.284 64.354 63.100 -0.049 0.000 0.914 117 P CB 0.214 31.878 31.700 -0.059 0.000 0.793 118 I N -0.326 120.232 120.570 -0.020 0.000 2.099 118 I HA -0.157 4.013 4.170 -0.000 0.000 0.239 118 I C -0.449 175.669 176.117 0.002 0.000 1.066 118 I CA 2.316 63.612 61.300 -0.007 0.000 1.324 118 I CB -3.124 34.875 38.000 -0.003 0.000 1.037 118 I HN 0.100 nan 8.210 nan 0.000 0.401 119 P HA -0.063 nan 4.420 nan 0.000 0.218 119 P C 1.764 179.070 177.300 0.011 0.000 1.149 119 P CA 1.332 64.436 63.100 0.008 0.000 0.817 119 P CB -0.017 31.686 31.700 0.006 0.000 0.785 120 S N 0.315 116.019 115.700 0.006 0.000 2.402 120 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 120 S C 2.224 176.841 174.600 0.029 0.000 1.021 120 S CA 1.217 59.425 58.200 0.013 0.000 0.974 120 S CB -0.804 62.397 63.200 0.001 0.000 0.800 120 S HN 0.199 nan 8.310 nan 0.000 0.484 121 A N 1.761 124.596 122.820 0.025 0.000 1.872 121 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 121 A C 2.058 179.670 177.584 0.046 0.000 1.187 121 A CA 0.947 53.014 52.037 0.050 0.000 0.614 121 A CB -0.699 18.323 19.000 0.037 0.000 0.826 121 A HN 0.440 nan 8.150 nan 0.000 0.442 122 I N 0.061 120.649 120.570 0.030 0.000 2.127 122 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 122 I C 2.894 179.026 176.117 0.024 0.000 1.075 122 I CA 1.311 62.627 61.300 0.026 0.000 1.334 122 I CB -0.400 37.613 38.000 0.022 0.000 1.040 122 I HN 0.346 nan 8.210 nan 0.000 0.405 123 A N 0.383 123.218 122.820 0.024 0.000 2.125 123 A HA 0.040 4.359 4.320 -0.000 0.000 0.219 123 A C 2.050 179.648 177.584 0.024 0.000 1.156 123 A CA 1.632 53.682 52.037 0.022 0.000 0.671 123 A CB -0.506 18.506 19.000 0.021 0.000 0.794 123 A HN 0.469 nan 8.150 nan 0.000 0.459 124 A N -1.186 121.654 122.820 0.033 0.000 2.574 124 A HA 0.380 4.699 4.320 -0.000 0.000 0.283 124 A C 0.602 178.204 177.584 0.030 0.000 1.270 124 A CA -0.003 52.055 52.037 0.036 0.000 0.945 124 A CB -0.311 18.724 19.000 0.058 0.000 1.127 124 A HN 0.358 nan 8.150 nan 0.000 0.522 125 N N 0.090 118.803 118.700 0.023 0.000 2.708 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.228 175.297 175.510 0.025 0.000 1.097 125 N CA 1.317 54.376 53.050 0.015 0.000 0.710 125 N CB -1.127 37.360 38.487 -0.000 0.000 1.032 125 N HN 0.498 nan 8.380 nan 0.000 0.551 126 S N -1.749 113.982 115.700 0.052 0.000 2.726 126 S HA 0.865 5.335 4.470 -0.000 0.000 0.308 126 S C 0.930 175.587 174.600 0.094 0.000 1.115 126 S CA -0.154 58.096 58.200 0.084 0.000 0.965 126 S CB 2.330 65.630 63.200 0.167 0.000 1.145 126 S HN 0.388 nan 8.310 nan 0.000 0.532 127 G N -0.007 108.872 108.800 0.133 0.000 3.008 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.181 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.181 127 G C -1.036 173.961 174.900 0.163 0.000 1.309 127 G CA -0.530 44.638 45.100 0.114 0.000 1.009 127 G HN 0.511 nan 8.290 nan 0.000 0.584 128 I N 0.914 121.551 120.570 0.113 0.000 2.359 128 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 128 I C -0.574 175.614 176.117 0.119 0.000 0.987 128 I CA -0.605 60.713 61.300 0.030 0.000 1.225 128 I CB 0.602 38.593 38.000 -0.014 0.000 1.366 128 I HN 0.658 nan 8.210 nan 0.000 0.466 129 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