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 3f8a_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVWT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.394 177.300 0.157 0.000 1.155 1 P CA 0.000 63.131 63.100 0.052 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 N N 0.717 119.494 118.700 0.128 0.000 2.443 2 N HA 0.241 4.977 4.740 -0.007 0.000 0.269 2 N C -0.096 175.581 175.510 0.278 0.000 0.985 2 N CA -0.338 52.850 53.050 0.229 0.000 0.921 2 N CB 0.893 39.463 38.487 0.138 0.000 1.195 2 N HN -0.196 nan 8.380 nan 0.000 0.492 3 F N 0.778 120.910 119.950 0.302 0.000 2.802 3 F HA 0.134 4.658 4.527 -0.005 0.000 0.300 3 F C 1.383 177.456 175.800 0.454 0.000 1.168 3 F CA 0.107 58.341 58.000 0.390 0.000 1.433 3 F CB 0.040 39.313 39.000 0.455 0.000 1.115 3 F HN 0.263 nan 8.300 nan 0.000 0.582 4 S N 0.385 116.347 115.700 0.438 0.000 2.552 4 S HA 0.437 4.903 4.470 -0.007 0.000 0.289 4 S C 0.607 175.352 174.600 0.242 0.000 1.304 4 S CA 0.516 58.897 58.200 0.302 0.000 1.063 4 S CB 0.224 63.511 63.200 0.145 0.000 0.848 4 S HN 0.522 nan 8.310 nan 0.000 0.499 5 G N 2.649 111.535 108.800 0.143 0.000 2.316 5 G HA2 0.232 4.188 3.960 -0.007 0.000 0.296 5 G HA3 0.232 4.188 3.960 -0.007 0.000 0.296 5 G C -2.005 172.723 174.900 -0.287 0.000 1.399 5 G CA -0.972 43.948 45.100 -0.300 0.000 0.833 5 G HN 0.525 nan 8.290 nan 0.000 0.565 6 N N 0.268 118.723 118.700 -0.408 0.000 2.469 6 N HA 0.395 5.131 4.740 -0.007 0.000 0.253 6 N C -1.333 174.024 175.510 -0.256 0.000 0.970 6 N CA -0.101 52.835 53.050 -0.190 0.000 0.940 6 N CB 1.286 39.715 38.487 -0.096 0.000 1.128 6 N HN 0.435 nan 8.380 nan 0.000 0.503 7 W N 1.649 122.966 121.300 0.028 0.000 2.478 7 W HA 0.405 5.061 4.660 -0.006 0.000 0.318 7 W C 0.691 177.321 176.519 0.184 0.000 1.062 7 W CA -0.761 56.627 57.345 0.072 0.000 1.210 7 W CB 1.546 30.967 29.460 -0.066 0.000 1.325 7 W HN 0.123 nan 8.180 nan 0.000 0.496 8 K N 4.291 124.963 120.400 0.452 0.000 2.292 8 K HA 0.519 4.835 4.320 -0.007 0.000 0.257 8 K C -0.916 175.850 176.600 0.277 0.000 0.940 8 K CA -0.826 55.642 56.287 0.303 0.000 0.811 8 K CB 1.576 34.166 32.500 0.150 0.000 1.120 8 K HN 0.681 nan 8.250 nan 0.000 0.428 9 I N 6.613 127.220 120.570 0.062 0.000 2.441 9 I HA 0.104 4.270 4.170 -0.007 0.000 0.287 9 I C 0.722 176.742 176.117 -0.161 0.000 1.049 9 I CA -0.116 60.988 61.300 -0.328 0.000 1.381 9 I CB 0.658 38.346 38.000 -0.521 0.000 1.409 9 I HN 0.802 nan 8.210 nan 0.000 0.523 10 I N 3.966 124.440 120.570 -0.159 0.000 4.323 10 I HA 0.426 4.592 4.170 -0.007 0.000 0.328 10 I C 0.456 176.521 176.117 -0.087 0.000 1.310 10 I CA -0.298 60.957 61.300 -0.075 0.000 1.186 10 I CB 0.204 38.195 38.000 -0.014 0.000 1.130 10 I HN 0.428 nan 8.210 nan 0.000 0.411 11 R N 0.878 121.297 120.500 -0.135 0.000 2.604 11 R HA 0.655 4.991 4.340 -0.007 0.000 0.281 11 R C -1.370 174.844 176.300 -0.142 0.000 1.020 11 R CA -0.392 55.648 56.100 -0.101 0.000 0.899 11 R CB 2.551 32.815 30.300 -0.060 0.000 1.205 11 R HN 0.177 nan 8.270 nan 0.000 0.450 12 S N 1.482 117.124 115.700 -0.096 0.000 2.541 12 S HA 0.417 4.883 4.470 -0.007 0.000 0.280 12 S C -1.753 172.836 174.600 -0.017 0.000 1.112 12 S CA -0.703 57.446 58.200 -0.084 0.000 0.925 12 S CB 1.432 64.568 63.200 -0.107 0.000 1.067 12 S HN 0.649 nan 8.310 nan 0.000 0.479 13 E N 2.420 122.628 120.200 0.013 0.000 2.308 13 E HA 0.475 4.821 4.350 -0.007 0.000 0.275 13 E C -0.309 176.335 176.600 0.074 0.000 0.890 13 E CA -0.823 55.600 56.400 0.038 0.000 0.754 13 E CB 0.985 30.699 29.700 0.023 0.000 1.207 13 E HN 0.788 nan 8.360 nan 0.000 0.426 14 N N 1.189 119.934 118.700 0.076 0.000 2.878 14 N HA -0.214 4.522 4.740 -0.007 0.000 0.247 14 N C 0.017 175.598 175.510 0.118 0.000 1.021 14 N CA 0.633 53.727 53.050 0.073 0.000 0.873 14 N CB -0.613 37.907 38.487 0.055 0.000 1.128 14 N HN 0.587 nan 8.380 nan 0.000 0.571 15 F N 1.994 121.937 119.950 -0.012 0.000 2.102 15 F HA -0.062 4.461 4.527 -0.007 0.000 0.298 15 F C 2.369 178.162 175.800 -0.012 0.000 1.105 15 F CA 2.233 60.225 58.000 -0.012 0.000 1.239 15 F CB -0.332 38.658 39.000 -0.017 0.000 0.991 15 F HN 0.181 nan 8.300 nan 0.000 0.474 16 E N -0.121 120.015 120.200 -0.106 0.000 2.118 16 E HA -0.263 4.083 4.350 -0.007 0.000 0.195 16 E C 1.931 178.420 176.600 -0.185 0.000 0.992 16 E CA 1.674 57.954 56.400 -0.200 0.000 0.804 16 E CB -0.069 29.590 29.700 -0.067 0.000 0.741 16 E HN 0.461 nan 8.360 nan 0.000 0.458 17 E N 0.368 120.508 120.200 -0.101 0.000 2.110 17 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 17 E C 1.915 178.457 176.600 -0.097 0.000 0.988 17 E CA 0.809 57.163 56.400 -0.076 0.000 0.804 17 E CB -0.157 29.524 29.700 -0.031 0.000 0.745 17 E HN 0.228 nan 8.360 nan 0.000 0.458 18 L N 0.273 121.426 121.223 -0.117 0.000 2.017 18 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 18 L C 1.898 178.660 176.870 -0.181 0.000 1.073 18 L CA 1.537 56.310 54.840 -0.112 0.000 0.745 18 L CB -0.218 41.808 42.059 -0.055 0.000 0.894 18 L HN 0.148 nan 8.230 nan 0.000 0.432 19 L N -0.441 120.581 121.223 -0.335 0.000 2.131 19 L HA -0.240 4.096 4.340 -0.007 0.000 0.210 19 L C 2.630 179.395 176.870 -0.175 0.000 1.092 19 L CA 1.577 56.237 54.840 -0.300 0.000 0.759 19 L CB -0.699 41.106 42.059 -0.423 0.000 0.903 19 L HN 0.358 nan 8.230 nan 0.000 0.435 20 K N 0.358 120.668 120.400 -0.149 0.000 2.025 20 K HA -0.139 4.177 4.320 -0.007 0.000 0.207 20 K C 2.080 178.636 176.600 -0.074 0.000 1.049 20 K CA 1.202 57.432 56.287 -0.096 0.000 0.933 20 K CB -0.013 32.440 32.500 -0.078 0.000 0.714 20 K HN 0.031 nan 8.250 nan 0.000 0.438 21 V N 1.932 121.804 119.914 -0.070 0.000 2.380 21 V HA -0.250 3.866 4.120 -0.007 0.000 0.251 21 V C 2.085 178.147 176.094 -0.052 0.000 1.063 21 V CA 1.630 63.899 62.300 -0.052 0.000 1.055 21 V CB -0.317 31.479 31.823 -0.044 0.000 0.657 21 V HN 0.351 nan 8.190 nan 0.000 0.455 22 L N 0.029 121.213 121.223 -0.066 0.000 2.610 22 L HA 0.202 4.538 4.340 -0.007 0.000 0.232 22 L C 1.718 178.554 176.870 -0.056 0.000 1.149 22 L CA 0.848 55.652 54.840 -0.060 0.000 0.872 22 L CB -0.641 41.377 42.059 -0.068 0.000 0.992 22 L HN 0.547 nan 8.230 nan 0.000 0.447 23 G N 0.047 108.813 108.800 -0.057 0.000 2.136 23 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.242 23 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.242 23 G C 0.229 175.099 174.900 -0.051 0.000 0.989 23 G CA 0.042 45.113 45.100 -0.048 0.000 0.682 23 G HN 0.107 nan 8.290 nan 0.000 0.522 24 V N 0.468 120.341 119.914 -0.068 0.000 2.637 24 V HA 0.174 4.290 4.120 -0.007 0.000 0.296 24 V C 1.244 177.306 176.094 -0.054 0.000 1.046 24 V CA 0.097 62.356 62.300 -0.067 0.000 1.066 24 V CB 1.200 32.965 31.823 -0.098 0.000 0.968 24 V HN 0.553 nan 8.190 nan 0.000 0.483 25 N N 2.839 121.517 118.700 -0.037 0.000 2.359 25 N HA -0.040 4.696 4.740 -0.007 0.000 0.261 25 N C 1.012 176.505 175.510 -0.029 0.000 1.267 25 N CA 0.127 53.161 53.050 -0.026 0.000 0.864 25 N CB 0.978 39.458 38.487 -0.012 0.000 1.063 25 N HN 0.570 nan 8.380 nan 0.000 0.474 26 V N 5.202 125.100 119.914 -0.027 0.000 2.546 26 V HA -0.301 3.815 4.120 -0.007 0.000 0.254 26 V C 1.811 177.896 176.094 -0.016 0.000 1.076 26 V CA 1.905 64.189 62.300 -0.026 0.000 1.087 26 V CB -0.433 31.377 31.823 -0.021 0.000 0.674 26 V HN 0.830 nan 8.190 nan 0.000 0.470 27 M N -1.082 118.514 119.600 -0.007 0.000 2.086 27 M HA -0.158 4.318 4.480 -0.007 0.000 0.261 27 M C 2.035 178.341 176.300 0.009 0.000 1.067 27 M CA 2.140 57.443 55.300 0.004 0.000 1.116 27 M CB -0.431 32.175 32.600 0.010 0.000 1.348 27 M HN 0.458 nan 8.290 nan 0.000 0.407 28 L N 0.147 121.373 121.223 0.004 0.000 2.179 28 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 28 L C 2.313 179.180 176.870 -0.003 0.000 1.096 28 L CA 1.641 56.487 54.840 0.011 0.000 0.779 28 L CB -0.492 41.570 42.059 0.005 0.000 0.922 28 L HN 0.126 nan 8.230 nan 0.000 0.443 29 R N -0.467 120.014 120.500 -0.032 0.000 2.081 29 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 29 R C 2.032 178.320 176.300 -0.020 0.000 1.131 29 R CA 1.157 57.219 56.100 -0.063 0.000 0.960 29 R CB -0.271 29.978 30.300 -0.086 0.000 0.856 29 R HN 0.275 nan 8.270 nan 0.000 0.436 30 K N 0.712 121.110 120.400 -0.002 0.000 2.103 30 K HA -0.037 4.279 4.320 -0.007 0.000 0.204 30 K C 2.067 178.689 176.600 0.036 0.000 1.052 30 K CA 1.026 57.322 56.287 0.015 0.000 0.945 30 K CB -0.190 32.317 32.500 0.011 0.000 0.722 30 K HN 0.239 nan 8.250 nan 0.000 0.443 31 I N 1.025 121.619 120.570 0.040 0.000 2.439 31 I HA -0.197 3.969 4.170 -0.007 0.000 0.251 31 I C 2.298 178.464 176.117 0.082 0.000 1.139 31 I CA 0.826 62.160 61.300 0.057 0.000 1.438 31 I CB -0.270 37.765 38.000 0.059 0.000 1.085 31 I HN 0.013 nan 8.210 nan 0.000 0.427 32 A N 0.555 123.434 122.820 0.097 0.000 1.969 32 A HA -0.140 4.176 4.320 -0.007 0.000 0.218 32 A C 2.259 179.978 177.584 0.226 0.000 1.169 32 A CA 1.803 53.945 52.037 0.176 0.000 0.635 32 A CB -0.807 18.313 19.000 0.200 0.000 0.810 32 A HN 0.377 nan 8.150 nan 0.000 0.445 33 V N -3.284 116.734 119.914 0.173 0.000 3.541 33 V HA 0.501 4.617 4.120 -0.007 0.000 0.267 33 V C 1.156 177.305 176.094 0.091 0.000 1.213 33 V CA -0.039 62.361 62.300 0.167 0.000 1.149 33 V CB -1.614 30.288 31.823 0.133 0.000 0.822 33 V HN 0.559 nan 8.190 nan 0.000 0.462 34 A N 0.478 123.343 122.820 0.075 0.000 2.498 34 A HA 0.658 4.974 4.320 -0.007 0.000 0.239 34 A C 1.776 179.385 177.584 0.041 0.000 1.068 34 A CA 0.465 52.532 52.037 0.051 0.000 0.766 34 A CB 0.461 19.490 19.000 0.048 0.000 1.003 34 A HN 1.014 nan 8.150 nan 0.000 0.497 35 A N 2.445 125.282 122.820 0.028 0.000 2.032 35 A HA 0.067 4.383 4.320 -0.007 0.000 0.221 35 A C 2.318 179.915 177.584 0.022 0.000 1.165 35 A CA 2.350 54.397 52.037 0.017 0.000 0.645 35 A CB -0.885 18.122 19.000 0.013 0.000 0.807 35 A HN 1.749 nan 8.150 nan 0.000 0.453 36 A N -0.631 122.207 122.820 0.030 0.000 1.978 36 A HA -0.048 4.268 4.320 -0.007 0.000 0.220 36 A C 2.131 179.742 177.584 0.044 0.000 1.170 36 A CA 1.863 53.921 52.037 0.035 0.000 0.636 36 A CB -0.563 18.459 19.000 0.037 0.000 0.810 36 A HN 0.455 nan 8.150 nan 0.000 0.448 37 S N -0.203 115.527 115.700 0.050 0.000 2.634 37 S HA 0.126 4.592 4.470 -0.007 0.000 0.221 37 S C 0.446 175.071 174.600 0.041 0.000 0.952 37 S CA -0.226 58.013 58.200 0.064 0.000 0.930 37 S CB -0.069 63.183 63.200 0.087 0.000 0.780 37 S HN 0.505 nan 8.310 nan 0.000 0.498 38 K N 3.445 123.858 120.400 0.022 0.000 2.484 38 K HA 0.061 4.377 4.320 -0.007 0.000 0.280 38 K C -2.544 174.070 176.600 0.024 0.000 1.013 38 K CA -0.809 55.476 56.287 -0.003 0.000 1.029 38 K CB 0.151 32.648 32.500 -0.005 0.000 0.902 38 K HN 0.116 nan 8.250 nan 0.000 0.481 39 P HA 0.140 nan 4.420 nan 0.000 0.292 39 P C -1.300 176.076 177.300 0.128 0.000 1.287 39 P CA -0.539 62.601 63.100 0.066 0.000 0.800 39 P CB 1.449 33.176 31.700 0.045 0.000 0.945 40 A N 3.649 126.534 122.820 0.109 0.000 2.366 40 A HA 0.474 4.790 4.320 -0.007 0.000 0.272 40 A C -0.181 177.468 177.584 0.108 0.000 1.135 40 A CA -0.399 51.715 52.037 0.128 0.000 0.804 40 A CB 0.254 19.310 19.000 0.093 0.000 1.064 40 A HN 0.392 nan 8.150 nan 0.000 0.499 41 V N 3.094 123.087 119.914 0.131 0.000 2.409 41 V HA 0.367 4.483 4.120 -0.007 0.000 0.291 41 V C -0.017 176.156 176.094 0.132 0.000 1.020 41 V CA -0.461 61.870 62.300 0.051 0.000 0.848 41 V CB 1.395 33.133 31.823 -0.142 0.000 0.990 41 V HN 0.999 nan 8.190 nan 0.000 0.430 42 E N 5.230 125.477 120.200 0.078 0.000 2.145 42 E HA 0.620 4.966 4.350 -0.007 0.000 0.270 42 E C -1.346 175.322 176.600 0.114 0.000 0.906 42 E CA -0.542 55.933 56.400 0.125 0.000 0.761 42 E CB 1.365 31.136 29.700 0.117 0.000 1.116 42 E HN 0.653 nan 8.360 nan 0.000 0.408 43 I N 4.269 124.981 120.570 0.237 0.000 2.433 43 I HA 0.343 4.509 4.170 -0.007 0.000 0.292 43 I C -0.448 175.821 176.117 0.253 0.000 1.001 43 I CA -0.872 60.569 61.300 0.235 0.000 1.119 43 I CB 1.816 40.029 38.000 0.356 0.000 1.289 43 I HN 0.341 nan 8.210 nan 0.000 0.438 44 K N 6.044 126.592 120.400 0.246 0.000 2.394 44 K HA 0.393 4.709 4.320 -0.007 0.000 0.260 44 K C -0.934 175.672 176.600 0.010 0.000 0.967 44 K CA -0.626 55.752 56.287 0.152 0.000 0.855 44 K CB 2.174 34.764 32.500 0.151 0.000 1.101 44 K HN 0.495 nan 8.250 nan 0.000 0.433 45 Q N 2.872 122.630 119.800 -0.069 0.000 2.331 45 Q HA 0.242 4.578 4.340 -0.007 0.000 0.267 45 Q C -1.442 174.407 176.000 -0.252 0.000 1.006 45 Q CA -0.624 54.957 55.803 -0.370 0.000 0.818 45 Q CB 1.605 30.116 28.738 -0.379 0.000 1.276 45 Q HN 0.507 nan 8.270 nan 0.000 0.450 46 E N 3.177 123.196 120.200 -0.300 0.000 2.279 46 E HA 0.506 4.852 4.350 -0.007 0.000 0.252 46 E C -0.054 176.447 176.600 -0.165 0.000 0.894 46 E CA 0.554 56.852 56.400 -0.170 0.000 0.785 46 E CB 1.004 30.636 29.700 -0.114 0.000 1.237 46 E HN 0.908 nan 8.360 nan 0.000 0.418 47 G N 4.623 113.363 108.800 -0.100 0.000 2.536 47 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.277 47 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.277 47 G C 0.511 175.428 174.900 0.028 0.000 1.155 47 G CA 0.327 45.414 45.100 -0.021 0.000 0.960 47 G HN 0.693 nan 8.290 nan 0.000 0.544 48 D N 0.808 121.258 120.400 0.083 0.000 2.349 48 D HA 0.242 4.878 4.640 -0.007 0.000 0.214 48 D C 0.820 177.206 176.300 0.142 0.000 1.063 48 D CA 1.138 55.279 54.000 0.236 0.000 0.847 48 D CB -0.140 40.813 40.800 0.254 0.000 0.933 48 D HN 0.472 nan 8.370 nan 0.000 0.513 49 T N 0.602 115.085 114.554 -0.118 0.000 2.794 49 T HA 0.495 4.841 4.350 -0.007 0.000 0.280 49 T C -0.777 173.618 174.700 -0.508 0.000 0.987 49 T CA -0.376 61.614 62.100 -0.184 0.000 0.993 49 T CB 0.884 69.677 68.868 -0.126 0.000 0.939 49 T HN -0.100 nan 8.240 nan 0.000 0.449 50 F N 2.033 121.646 119.950 -0.562 0.000 2.551 50 F HA 0.528 5.051 4.527 -0.007 0.000 0.316 50 F C -0.603 174.885 175.800 -0.519 0.000 1.089 50 F CA -1.257 56.336 58.000 -0.678 0.000 0.915 50 F CB 1.711 39.879 39.000 -1.388 0.000 1.186 50 F HN 0.555 nan 8.300 nan 0.000 0.456 51 Y N 4.349 124.523 120.300 -0.210 0.000 2.350 51 Y HA 0.787 5.333 4.550 -0.007 0.000 0.338 51 Y C -1.514 174.351 175.900 -0.058 0.000 0.961 51 Y CA -1.233 56.786 58.100 -0.135 0.000 1.100 51 Y CB 1.054 39.459 38.460 -0.090 0.000 1.179 51 Y HN 0.471 nan 8.280 nan 0.000 0.454 52 I N 7.189 127.374 120.570 -0.642 0.000 2.478 52 I HA 0.363 4.529 4.170 -0.007 0.000 0.287 52 I C -1.056 174.676 176.117 -0.641 0.000 1.042 52 I CA -0.983 60.014 61.300 -0.505 0.000 1.067 52 I CB 2.003 39.861 38.000 -0.237 0.000 1.233 52 I HN 0.544 nan 8.210 nan 0.000 0.431 53 K N 5.048 125.123 120.400 -0.542 0.000 2.274 53 K HA 0.596 4.912 4.320 -0.007 0.000 0.262 53 K C -1.075 175.452 176.600 -0.122 0.000 0.961 53 K CA -0.229 55.879 56.287 -0.298 0.000 0.833 53 K CB 1.641 34.052 32.500 -0.149 0.000 1.102 53 K HN 0.565 nan 8.250 nan 0.000 0.436 54 T N 2.017 116.526 114.554 -0.074 0.000 2.807 54 T HA 0.347 4.693 4.350 -0.007 0.000 0.279 54 T C -1.032 173.689 174.700 0.034 0.000 0.993 54 T CA -0.608 61.475 62.100 -0.028 0.000 0.970 54 T CB 1.498 70.332 68.868 -0.057 0.000 0.950 54 T HN 0.453 nan 8.240 nan 0.000 0.441 55 S N 2.102 117.836 115.700 0.058 0.000 2.532 55 S HA 0.780 5.247 4.470 -0.007 0.000 0.299 55 S C 0.317 174.975 174.600 0.097 0.000 1.105 55 S CA -0.938 57.315 58.200 0.089 0.000 1.018 55 S CB 1.801 65.048 63.200 0.078 0.000 1.021 55 S HN 0.912 nan 8.310 nan 0.000 0.483 56 T N -1.711 112.923 114.554 0.133 0.000 2.678 56 T HA 0.436 4.782 4.350 -0.007 0.000 0.260 56 T C 1.689 176.459 174.700 0.117 0.000 0.932 56 T CA 0.017 62.193 62.100 0.125 0.000 1.043 56 T CB -0.165 68.794 68.868 0.151 0.000 1.413 56 T HN 0.496 nan 8.240 nan 0.000 0.568 57 T N -0.431 114.188 114.554 0.109 0.000 2.684 57 T HA -0.135 4.211 4.350 -0.007 0.000 0.267 57 T C 1.740 176.465 174.700 0.042 0.000 1.036 57 T CA 2.010 64.152 62.100 0.070 0.000 1.148 57 T CB -0.945 67.961 68.868 0.064 0.000 0.863 57 T HN 1.209 nan 8.240 nan 0.000 0.436 58 V N -5.114 114.828 119.914 0.047 0.000 3.330 58 V HA 0.568 4.684 4.120 -0.007 0.000 0.309 58 V C -0.442 175.515 176.094 -0.228 0.000 1.481 58 V CA -1.504 60.732 62.300 -0.108 0.000 1.068 58 V CB -0.811 30.892 31.823 -0.199 0.000 0.935 58 V HN 0.478 nan 8.190 nan 0.000 0.453 59 W N -0.188 121.124 121.300 0.020 0.000 2.883 59 W HA 0.764 5.420 4.660 -0.006 0.000 0.335 59 W C -0.481 176.049 176.519 0.018 0.000 1.083 59 W CA -0.410 56.946 57.345 0.019 0.000 1.233 59 W CB 2.431 31.903 29.460 0.020 0.000 1.412 59 W HN -0.156 nan 8.180 nan 0.000 0.490 60 T N 2.038 116.777 114.554 0.307 0.000 2.928 60 T HA 0.565 4.911 4.350 -0.007 0.000 0.296 60 T C -0.431 174.383 174.700 0.190 0.000 1.000 60 T CA -0.685 61.529 62.100 0.190 0.000 0.989 60 T CB 1.355 70.294 68.868 0.119 0.000 1.005 60 T HN 0.346 nan 8.240 nan 0.000 0.442 61 T N 0.705 115.331 114.554 0.119 0.000 2.906 61 T HA 0.795 5.141 4.350 -0.007 0.000 0.295 61 T C -0.972 173.735 174.700 0.010 0.000 1.075 61 T CA -0.990 61.159 62.100 0.081 0.000 1.005 61 T CB 2.432 71.332 68.868 0.053 0.000 1.136 61 T HN 0.465 nan 8.240 nan 0.000 0.498 62 E N 0.165 120.373 120.200 0.014 0.000 2.293 62 E HA 0.678 5.024 4.350 -0.007 0.000 0.270 62 E C -1.542 175.046 176.600 -0.020 0.000 0.879 62 E CA -0.844 55.523 56.400 -0.053 0.000 0.756 62 E CB 2.433 32.187 29.700 0.091 0.000 1.208 62 E HN 0.506 nan 8.360 nan 0.000 0.428 63 I N 2.094 122.609 120.570 -0.090 0.000 2.730 63 I HA 0.343 4.509 4.170 -0.007 0.000 0.298 63 I C -1.431 174.678 176.117 -0.013 0.000 1.089 63 I CA -0.586 60.731 61.300 0.028 0.000 1.041 63 I CB 1.908 39.974 38.000 0.110 0.000 1.235 63 I HN 0.403 nan 8.210 nan 0.000 0.423 64 N N 6.399 125.114 118.700 0.026 0.000 2.296 64 N HA 0.655 5.391 4.740 -0.007 0.000 0.294 64 N C -1.550 173.858 175.510 -0.170 0.000 1.033 64 N CA -0.185 52.834 53.050 -0.051 0.000 0.839 64 N CB 2.352 40.865 38.487 0.042 0.000 1.395 64 N HN 0.429 nan 8.380 nan 0.000 0.479 65 F N -1.032 118.741 119.950 -0.295 0.000 2.668 65 F HA 0.589 5.112 4.527 -0.006 0.000 0.309 65 F C -1.225 174.485 175.800 -0.148 0.000 1.117 65 F CA -1.080 56.618 58.000 -0.503 0.000 0.951 65 F CB 1.373 39.568 39.000 -1.342 0.000 1.323 65 F HN 0.009 nan 8.300 nan 0.000 0.451 66 K N 2.004 122.512 120.400 0.179 0.000 2.270 66 K HA 0.604 4.920 4.320 -0.007 0.000 0.255 66 K C -1.177 175.602 176.600 0.298 0.000 0.936 66 K CA -1.213 55.203 56.287 0.216 0.000 0.809 66 K CB 2.707 35.283 32.500 0.126 0.000 1.131 66 K HN 0.593 nan 8.250 nan 0.000 0.427 67 V N 2.256 122.349 119.914 0.299 0.000 2.644 67 V HA 0.011 4.127 4.120 -0.007 0.000 0.305 67 V C 1.425 177.585 176.094 0.110 0.000 1.053 67 V CA 1.757 64.131 62.300 0.124 0.000 1.186 67 V CB 0.168 32.017 31.823 0.043 0.000 0.895 67 V HN 1.200 nan 8.190 nan 0.000 0.490 68 G N 3.863 112.693 108.800 0.050 0.000 2.213 68 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.236 68 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.236 68 G C -0.024 174.918 174.900 0.070 0.000 0.991 68 G CA 0.111 45.243 45.100 0.055 0.000 0.629 68 G HN 0.687 nan 8.290 nan 0.000 0.517 69 E N 0.866 121.134 120.200 0.114 0.000 2.158 69 E HA 0.456 4.802 4.350 -0.007 0.000 0.271 69 E C -0.150 176.568 176.600 0.197 0.000 0.911 69 E CA -0.656 55.821 56.400 0.129 0.000 0.767 69 E CB 1.876 31.655 29.700 0.131 0.000 1.120 69 E HN 0.405 nan 8.360 nan 0.000 0.405 70 E N 3.244 123.523 120.200 0.133 0.000 2.413 70 E HA 0.133 4.479 4.350 -0.007 0.000 0.263 70 E C -1.018 175.729 176.600 0.245 0.000 1.015 70 E CA -0.063 56.406 56.400 0.114 0.000 0.916 70 E CB 0.414 30.123 29.700 0.016 0.000 0.947 70 E HN 0.332 nan 8.360 nan 0.000 0.440 71 F N 0.424 120.380 119.950 0.009 0.000 2.664 71 F HA 0.547 5.073 4.527 -0.002 0.000 0.317 71 F C -0.956 174.859 175.800 0.026 0.000 1.108 71 F CA -1.248 56.777 58.000 0.042 0.000 0.957 71 F CB 1.001 40.060 39.000 0.098 0.000 1.365 71 F HN 0.261 nan 8.300 nan 0.000 0.475 72 E N 0.880 121.132 120.200 0.088 0.000 2.166 72 E HA 0.440 4.786 4.350 -0.007 0.000 0.275 72 E C -0.885 175.755 176.600 0.066 0.000 0.941 72 E CA -0.648 55.733 56.400 -0.032 0.000 0.784 72 E CB 2.260 31.972 29.700 0.019 0.000 1.115 72 E HN 0.794 nan 8.360 nan 0.000 0.399 73 E N 2.118 122.294 120.200 -0.039 0.000 2.359 73 E HA 0.386 4.732 4.350 -0.007 0.000 0.223 73 E C -0.758 175.838 176.600 -0.005 0.000 0.877 73 E CA -0.886 55.546 56.400 0.052 0.000 0.887 73 E CB 1.147 30.934 29.700 0.144 0.000 1.890 73 E HN 0.236 nan 8.360 nan 0.000 0.419 74 Q N 0.513 120.310 119.800 -0.004 0.000 2.387 74 Q HA 0.368 4.704 4.340 -0.007 0.000 0.273 74 Q C -0.755 175.231 176.000 -0.025 0.000 1.089 74 Q CA -0.924 54.862 55.803 -0.028 0.000 0.824 74 Q CB 2.262 30.972 28.738 -0.046 0.000 1.367 74 Q HN 0.707 nan 8.270 nan 0.000 0.443 75 T N -2.420 112.117 114.554 -0.028 0.000 2.748 75 T HA 0.015 4.362 4.350 -0.007 0.000 0.304 75 T C 1.193 175.879 174.700 -0.023 0.000 1.041 75 T CA -0.324 61.769 62.100 -0.012 0.000 1.033 75 T CB 0.647 69.503 68.868 -0.019 0.000 0.995 75 T HN 0.449 nan 8.240 nan 0.000 0.536 76 V N 1.155 121.068 119.914 -0.001 0.000 2.469 76 V HA -0.142 3.974 4.120 -0.007 0.000 0.251 76 V C 1.981 178.058 176.094 -0.027 0.000 1.064 76 V CA 2.542 64.845 62.300 0.006 0.000 1.066 76 V CB -1.098 30.770 31.823 0.075 0.000 0.667 76 V HN 1.030 nan 8.190 nan 0.000 0.461 77 D N -1.112 119.262 120.400 -0.042 0.000 2.340 77 D HA 0.187 4.823 4.640 -0.007 0.000 0.220 77 D C 1.434 177.687 176.300 -0.077 0.000 1.039 77 D CA 0.903 54.865 54.000 -0.064 0.000 0.866 77 D CB 0.283 41.047 40.800 -0.060 0.000 0.913 77 D HN 0.784 nan 8.370 nan 0.000 0.523 78 G N 0.903 109.654 108.800 -0.081 0.000 2.159 78 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.227 78 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.227 78 G C 0.074 174.938 174.900 -0.061 0.000 0.986 78 G CA -0.454 44.590 45.100 -0.093 0.000 0.651 78 G HN 0.377 nan 8.290 nan 0.000 0.523 79 R N 1.086 121.558 120.500 -0.048 0.000 2.265 79 R HA 0.443 4.779 4.340 -0.007 0.000 0.314 79 R C -2.438 173.840 176.300 -0.036 0.000 1.053 79 R CA -1.698 54.380 56.100 -0.037 0.000 0.931 79 R CB 0.712 30.991 30.300 -0.035 0.000 1.024 79 R HN 0.095 nan 8.270 nan 0.000 0.457 80 P HA -0.055 nan 4.420 nan 0.000 0.265 80 P C -0.522 176.750 177.300 -0.046 0.000 1.193 80 P CA -0.249 62.833 63.100 -0.031 0.000 0.765 80 P CB 0.476 32.164 31.700 -0.019 0.000 0.823 81 C N 1.082 120.343 119.300 -0.066 0.000 3.154 81 C HA 0.643 5.099 4.460 -0.007 0.000 0.312 81 C C -0.735 174.167 174.990 -0.147 0.000 1.349 81 C CA -1.212 57.748 59.018 -0.097 0.000 1.518 81 C CB 1.457 29.137 27.740 -0.101 0.000 1.934 81 C HN 0.384 nan 8.230 nan 0.000 0.462 82 K N 1.477 121.776 120.400 -0.169 0.000 2.185 82 K HA 0.674 4.990 4.320 -0.007 0.000 0.269 82 K C -0.390 176.007 176.600 -0.338 0.000 0.987 82 K CA 0.172 56.320 56.287 -0.232 0.000 0.865 82 K CB 1.761 34.170 32.500 -0.151 0.000 1.090 82 K HN 0.770 nan 8.250 nan 0.000 0.450 83 S N 2.028 117.371 115.700 -0.595 0.000 2.566 83 S HA 0.589 5.055 4.470 -0.007 0.000 0.298 83 S C -1.579 172.682 174.600 -0.564 0.000 1.083 83 S CA -0.764 57.008 58.200 -0.713 0.000 0.978 83 S CB 1.290 63.812 63.200 -1.130 0.000 1.073 83 S HN 0.383 nan 8.310 nan 0.000 0.491 84 L N 3.058 124.060 121.223 -0.369 0.000 2.482 84 L HA 0.607 4.943 4.340 -0.007 0.000 0.269 84 L C -1.440 175.254 176.870 -0.292 0.000 0.967 84 L CA -0.386 54.335 54.840 -0.199 0.000 0.851 84 L CB 1.394 43.357 42.059 -0.160 0.000 1.242 84 L HN 0.466 nan 8.230 nan 0.000 0.404 85 V N 5.113 124.865 119.914 -0.270 0.000 2.472 85 V HA 0.620 4.736 4.120 -0.007 0.000 0.290 85 V C -0.013 175.862 176.094 -0.365 0.000 1.037 85 V CA -0.605 61.404 62.300 -0.486 0.000 0.908 85 V CB 1.688 33.111 31.823 -0.667 0.000 0.985 85 V HN 0.736 nan 8.190 nan 0.000 0.454 86 K N 2.472 122.632 120.400 -0.400 0.000 2.482 86 K HA 0.452 4.768 4.320 -0.007 0.000 0.257 86 K C -1.556 174.849 176.600 -0.325 0.000 0.969 86 K CA -0.730 55.387 56.287 -0.282 0.000 0.842 86 K CB 2.351 34.773 32.500 -0.130 0.000 1.359 86 K HN 0.541 nan 8.250 nan 0.000 0.441 87 W N 1.626 122.909 121.300 -0.028 0.000 2.218 87 W HA 0.108 4.765 4.660 -0.004 0.000 0.326 87 W C 1.443 177.955 176.519 -0.011 0.000 1.276 87 W CA 0.165 57.508 57.345 -0.003 0.000 1.210 87 W CB 0.633 30.119 29.460 0.042 0.000 1.143 87 W HN 0.791 nan 8.180 nan 0.000 0.563 88 E N 1.076 121.429 120.200 0.255 0.000 2.290 88 E HA 0.026 4.372 4.350 -0.007 0.000 0.197 88 E C 0.468 177.170 176.600 0.169 0.000 0.948 88 E CA 0.874 57.365 56.400 0.152 0.000 0.895 88 E CB 0.400 30.150 29.700 0.085 0.000 0.865 88 E HN 0.383 nan 8.360 nan 0.000 0.486 89 S N -1.348 114.494 115.700 0.237 0.000 2.757 89 S HA 0.132 4.598 4.470 -0.007 0.000 0.285 89 S C 0.675 175.364 174.600 0.150 0.000 1.196 89 S CA -0.434 57.858 58.200 0.154 0.000 0.856 89 S CB 0.951 64.222 63.200 0.119 0.000 1.212 89 S HN 0.135 nan 8.310 nan 0.000 0.516 90 E N 0.687 120.914 120.200 0.045 0.000 2.085 90 E HA -0.147 4.199 4.350 -0.007 0.000 0.194 90 E C 0.529 177.147 176.600 0.030 0.000 0.994 90 E CA 1.550 57.914 56.400 -0.060 0.000 0.801 90 E CB -0.149 29.524 29.700 -0.044 0.000 0.743 90 E HN 0.555 nan 8.360 nan 0.000 0.453 91 N N 0.096 118.908 118.700 0.187 0.000 2.204 91 N HA 0.082 4.818 4.740 -0.007 0.000 0.219 91 N C -0.821 174.996 175.510 0.512 0.000 1.151 91 N CA 0.075 53.306 53.050 0.303 0.000 0.867 91 N CB 1.147 39.700 38.487 0.110 0.000 1.043 91 N HN 0.008 nan 8.380 nan 0.000 0.516 92 K N 1.495 122.225 120.400 0.549 0.000 2.482 92 K HA 0.393 4.709 4.320 -0.007 0.000 0.251 92 K C -0.989 175.819 176.600 0.347 0.000 0.936 92 K CA -0.512 56.031 56.287 0.428 0.000 0.791 92 K CB 1.622 34.264 32.500 0.237 0.000 1.213 92 K HN -0.053 nan 8.250 nan 0.000 0.428 93 M N 1.415 121.053 119.600 0.062 0.000 2.664 93 M HA 0.671 5.147 4.480 -0.007 0.000 0.314 93 M C -1.197 174.933 176.300 -0.283 0.000 1.200 93 M CA -1.051 54.075 55.300 -0.291 0.000 0.916 93 M CB 2.041 34.194 32.600 -0.744 0.000 1.717 93 M HN 0.148 nan 8.290 nan 0.000 0.470 94 V N 1.024 120.694 119.914 -0.407 0.000 2.709 94 V HA 0.531 4.647 4.120 -0.007 0.000 0.308 94 V C -1.284 174.391 176.094 -0.699 0.000 1.062 94 V CA -0.676 61.356 62.300 -0.447 0.000 0.901 94 V CB 1.926 33.596 31.823 -0.255 0.000 1.003 94 V HN 1.093 nan 8.190 nan 0.000 0.425 95 C N 4.434 123.143 119.300 -0.984 0.000 2.369 95 C HA 0.626 5.082 4.460 -0.007 0.000 0.322 95 C C -0.129 174.425 174.990 -0.726 0.000 1.258 95 C CA -0.363 57.983 59.018 -1.119 0.000 1.487 95 C CB 0.403 26.807 27.740 -2.226 0.000 2.165 95 C HN 0.985 nan 8.230 nan 0.000 0.483 96 E N 3.982 123.891 120.200 -0.484 0.000 2.216 96 E HA 0.391 4.737 4.350 -0.007 0.000 0.279 96 E C -0.778 175.640 176.600 -0.303 0.000 0.997 96 E CA -0.258 55.949 56.400 -0.322 0.000 0.817 96 E CB 1.542 31.102 29.700 -0.233 0.000 1.096 96 E HN 0.678 nan 8.360 nan 0.000 0.393 97 Q N 1.621 121.287 119.800 -0.224 0.000 2.377 97 Q HA 0.423 4.759 4.340 -0.007 0.000 0.271 97 Q C -0.889 175.027 176.000 -0.140 0.000 1.077 97 Q CA -0.727 54.962 55.803 -0.190 0.000 0.820 97 Q CB 2.871 31.528 28.738 -0.135 0.000 1.347 97 Q HN 0.229 nan 8.270 nan 0.000 0.444 98 K N 2.613 122.932 120.400 -0.136 0.000 2.426 98 K HA 0.391 4.707 4.320 -0.007 0.000 0.254 98 K C -0.997 175.550 176.600 -0.088 0.000 0.936 98 K CA -0.519 55.708 56.287 -0.101 0.000 0.801 98 K CB 1.078 33.519 32.500 -0.098 0.000 1.139 98 K HN 0.586 nan 8.250 nan 0.000 0.424 99 L N 5.134 126.317 121.223 -0.068 0.000 2.506 99 L HA -0.027 4.309 4.340 -0.007 0.000 0.281 99 L C 1.345 178.184 176.870 -0.051 0.000 1.228 99 L CA 0.079 54.886 54.840 -0.056 0.000 0.850 99 L CB 0.377 42.410 42.059 -0.044 0.000 1.110 99 L HN 0.742 nan 8.230 nan 0.000 0.496 100 L N 1.797 122.993 121.223 -0.045 0.000 2.341 100 L HA 0.077 4.413 4.340 -0.007 0.000 0.214 100 L C 0.466 177.319 176.870 -0.028 0.000 1.115 100 L CA 0.937 55.754 54.840 -0.037 0.000 0.820 100 L CB -0.126 41.914 42.059 -0.032 0.000 0.944 100 L HN 0.578 nan 8.230 nan 0.000 0.452 101 K N -1.046 119.338 120.400 -0.027 0.000 2.523 101 K HA 0.531 4.847 4.320 -0.007 0.000 0.257 101 K C -0.160 176.427 176.600 -0.022 0.000 0.932 101 K CA -0.097 56.177 56.287 -0.021 0.000 0.812 101 K CB 2.463 34.953 32.500 -0.016 0.000 1.326 101 K HN 0.027 nan 8.250 nan 0.000 0.433 102 G N 1.900 110.688 108.800 -0.020 0.000 2.645 102 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.239 102 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.239 102 G C -0.931 173.954 174.900 -0.024 0.000 1.331 102 G CA -0.340 44.748 45.100 -0.020 0.000 0.890 102 G HN 0.573 nan 8.290 nan 0.000 0.572 103 E N -1.213 118.973 120.200 -0.023 0.000 2.416 103 E HA 0.726 5.072 4.350 -0.007 0.000 0.273 103 E C 0.312 176.897 176.600 -0.026 0.000 0.935 103 E CA -0.248 56.136 56.400 -0.025 0.000 0.784 103 E CB 2.051 31.737 29.700 -0.023 0.000 1.301 103 E HN 1.630 nan 8.360 nan 0.000 0.454 104 G N 0.454 109.237 108.800 -0.028 0.000 2.342 104 G HA2 0.367 4.323 3.960 -0.007 0.000 0.297 104 G HA3 0.367 4.323 3.960 -0.007 0.000 0.297 104 G C -2.852 172.030 174.900 -0.029 0.000 1.313 104 G CA -0.891 44.192 45.100 -0.028 0.000 0.830 104 G HN 0.346 nan 8.290 nan 0.000 0.506 105 P HA 0.326 nan 4.420 nan 0.000 0.269 105 P C -0.522 176.759 177.300 -0.031 0.000 1.217 105 P CA -0.161 62.922 63.100 -0.029 0.000 0.783 105 P CB 0.526 32.209 31.700 -0.027 0.000 0.898 106 K N 1.638 122.019 120.400 -0.032 0.000 2.349 106 K HA 0.320 4.636 4.320 -0.007 0.000 0.288 106 K C -0.351 176.228 176.600 -0.035 0.000 1.058 106 K CA -0.058 56.206 56.287 -0.039 0.000 0.953 106 K CB -0.452 32.023 32.500 -0.041 0.000 0.997 106 K HN 0.593 nan 8.250 nan 0.000 0.477 107 T N 0.793 115.324 114.554 -0.039 0.000 2.912 107 T HA 0.806 5.152 4.350 -0.007 0.000 0.288 107 T C -0.488 174.184 174.700 -0.046 0.000 1.030 107 T CA -0.712 61.375 62.100 -0.023 0.000 1.020 107 T CB 1.400 70.266 68.868 -0.002 0.000 1.056 107 T HN 0.575 nan 8.240 nan 0.000 0.480 108 S N 0.773 116.461 115.700 -0.020 0.000 2.643 108 S HA 0.829 5.295 4.470 -0.007 0.000 0.270 108 S C -1.686 172.942 174.600 0.046 0.000 1.166 108 S CA -1.200 56.944 58.200 -0.093 0.000 0.815 108 S CB 1.389 64.502 63.200 -0.144 0.000 1.139 108 S HN 1.312 nan 8.310 nan 0.000 0.472 109 W N 0.068 121.308 121.300 -0.100 0.000 3.137 109 W HA 0.714 5.369 4.660 -0.009 0.000 0.324 109 W C -1.525 174.925 176.519 -0.115 0.000 1.253 109 W CA -0.495 56.795 57.345 -0.092 0.000 1.183 109 W CB 0.767 30.171 29.460 -0.094 0.000 1.424 109 W HN 1.117 nan 8.180 nan 0.000 0.566 110 T N -0.393 114.331 114.554 0.285 0.000 2.896 110 T HA 0.804 5.150 4.350 -0.007 0.000 0.297 110 T C -1.424 173.446 174.700 0.283 0.000 1.108 110 T CA -0.836 61.356 62.100 0.155 0.000 1.004 110 T CB 2.412 71.311 68.868 0.051 0.000 1.159 110 T HN 0.532 nan 8.240 nan 0.000 0.499 111 L N 1.139 122.490 121.223 0.213 0.000 2.408 111 L HA 0.699 5.035 4.340 -0.007 0.000 0.268 111 L C -0.588 176.465 176.870 0.304 0.000 0.986 111 L CA -0.707 54.252 54.840 0.198 0.000 0.820 111 L CB 2.283 44.412 42.059 0.117 0.000 1.303 111 L HN 0.894 nan 8.230 nan 0.000 0.411 112 E N 3.693 124.066 120.200 0.289 0.000 2.275 112 E HA 0.388 4.734 4.350 -0.007 0.000 0.270 112 E C -1.826 174.806 176.600 0.053 0.000 0.882 112 E CA -0.661 55.894 56.400 0.258 0.000 0.758 112 E CB 2.424 32.212 29.700 0.145 0.000 1.195 112 E HN 0.510 nan 8.360 nan 0.000 0.419 113 L N 5.193 126.321 121.223 -0.159 0.000 2.255 113 L HA 0.324 4.660 4.340 -0.007 0.000 0.289 113 L C 0.319 177.116 176.870 -0.122 0.000 1.046 113 L CA -0.224 54.404 54.840 -0.353 0.000 0.816 113 L CB 1.136 42.717 42.059 -0.797 0.000 1.197 113 L HN 0.788 nan 8.230 nan 0.000 0.427 114 T N 0.484 115.011 114.554 -0.046 0.000 2.788 114 T HA 0.131 4.477 4.350 -0.007 0.000 0.287 114 T C 1.085 175.790 174.700 0.008 0.000 1.007 114 T CA -0.703 61.398 62.100 0.001 0.000 1.005 114 T CB 0.779 69.662 68.868 0.025 0.000 1.012 114 T HN 0.526 nan 8.240 nan 0.000 0.530 115 N N 0.621 119.330 118.700 0.016 0.000 2.459 115 N HA -0.050 4.686 4.740 -0.007 0.000 0.181 115 N C 0.450 175.976 175.510 0.027 0.000 1.046 115 N CA 0.599 53.660 53.050 0.017 0.000 0.904 115 N CB -0.179 38.318 38.487 0.015 0.000 0.964 115 N HN 0.610 nan 8.380 nan 0.000 0.444 116 D N -0.431 119.990 120.400 0.036 0.000 2.325 116 D HA 0.177 4.813 4.640 -0.007 0.000 0.225 116 D C 1.075 177.417 176.300 0.069 0.000 1.096 116 D CA 0.047 54.074 54.000 0.045 0.000 0.844 116 D CB -0.079 40.746 40.800 0.042 0.000 0.925 116 D HN 0.275 nan 8.370 nan 0.000 0.513 117 G N 1.065 109.917 108.800 0.086 0.000 2.143 117 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.248 117 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.248 117 G C 0.174 175.242 174.900 0.279 0.000 0.991 117 G CA -0.096 45.095 45.100 0.151 0.000 0.689 117 G HN 0.370 nan 8.290 nan 0.000 0.522 118 E N -0.928 119.393 120.200 0.202 0.000 2.283 118 E HA 0.629 4.975 4.350 -0.007 0.000 0.267 118 E C -0.317 176.309 176.600 0.042 0.000 1.045 118 E CA -0.913 55.623 56.400 0.227 0.000 0.884 118 E CB 1.746 31.525 29.700 0.133 0.000 1.106 118 E HN 0.231 nan 8.360 nan 0.000 0.408 119 L N 2.690 123.829 121.223 -0.140 0.000 2.305 119 L HA 0.432 4.768 4.340 -0.007 0.000 0.284 119 L C -1.302 175.527 176.870 -0.070 0.000 1.013 119 L CA -0.127 54.450 54.840 -0.438 0.000 0.819 119 L CB 0.872 42.150 42.059 -1.301 0.000 1.227 119 L HN 0.433 nan 8.230 nan 0.000 0.417 120 I N 4.656 125.213 120.570 -0.022 0.000 2.354 120 I HA 0.415 4.581 4.170 -0.007 0.000 0.292 120 I C -0.245 175.917 176.117 0.075 0.000 0.989 120 I CA -0.432 60.903 61.300 0.058 0.000 1.188 120 I CB 1.640 39.670 38.000 0.051 0.000 1.342 120 I HN 0.639 nan 8.210 nan 0.000 0.457 121 E N 5.397 125.668 120.200 0.117 0.000 2.171 121 E HA 0.484 4.830 4.350 -0.007 0.000 0.271 121 E C -0.949 175.711 176.600 0.101 0.000 0.916 121 E CA -0.548 55.916 56.400 0.108 0.000 0.774 121 E CB 1.741 31.518 29.700 0.129 0.000 1.128 121 E HN 0.667 nan 8.360 nan 0.000 0.403 122 T N 1.646 116.269 114.554 0.115 0.000 2.885 122 T HA 0.678 5.024 4.350 -0.007 0.000 0.285 122 T C -0.204 174.582 174.700 0.143 0.000 1.019 122 T CA -0.845 61.319 62.100 0.105 0.000 1.010 122 T CB 1.182 70.098 68.868 0.080 0.000 1.022 122 T HN 0.458 nan 8.240 nan 0.000 0.466 123 M N 1.956 121.632 119.600 0.126 0.000 2.386 123 M HA 0.466 4.942 4.480 -0.007 0.000 0.293 123 M C -1.064 175.299 176.300 0.104 0.000 1.120 123 M CA -0.518 54.870 55.300 0.147 0.000 0.909 123 M CB 2.981 35.672 32.600 0.153 0.000 1.661 123 M HN 0.762 nan 8.290 nan 0.000 0.452 124 T N 1.894 116.496 114.554 0.081 0.000 2.861 124 T HA 0.819 5.165 4.350 -0.007 0.000 0.287 124 T C -1.163 173.553 174.700 0.027 0.000 1.003 124 T CA -0.732 61.393 62.100 0.041 0.000 0.977 124 T CB 1.750 70.628 68.868 0.018 0.000 0.996 124 T HN 0.687 nan 8.240 nan 0.000 0.448 125 A N 3.076 125.904 122.820 0.012 0.000 2.353 125 A HA 0.693 5.009 4.320 -0.007 0.000 0.299 125 A C 0.194 177.772 177.584 -0.011 0.000 1.089 125 A CA -0.615 51.420 52.037 -0.004 0.000 0.736 125 A CB 0.488 19.482 19.000 -0.010 0.000 1.195 125 A HN 0.800 nan 8.150 nan 0.000 0.447 126 D N 1.240 121.630 120.400 -0.017 0.000 4.056 126 D HA -0.261 4.375 4.640 -0.007 0.000 0.169 126 D C 0.752 177.044 176.300 -0.014 0.000 0.744 126 D CA 2.459 56.448 54.000 -0.018 0.000 1.006 126 D CB -0.421 40.368 40.800 -0.019 0.000 0.448 126 D HN 0.790 nan 8.370 nan 0.000 0.412 127 D N 0.704 121.097 120.400 -0.012 0.000 2.339 127 D HA 0.066 4.702 4.640 -0.007 0.000 0.217 127 D C 0.513 176.810 176.300 -0.004 0.000 1.050 127 D CA 0.095 54.090 54.000 -0.009 0.000 0.856 127 D CB -0.003 40.791 40.800 -0.009 0.000 0.922 127 D HN 0.198 nan 8.370 nan 0.000 0.518 128 V N 1.419 121.331 119.914 -0.003 0.000 2.407 128 V HA 0.268 4.384 4.120 -0.007 0.000 0.278 128 V C 0.045 176.149 176.094 0.016 0.000 1.037 128 V CA -0.781 61.521 62.300 0.003 0.000 0.900 128 V CB 1.924 33.744 31.823 -0.005 0.000 0.983 128 V HN -0.072 nan 8.190 nan 0.000 0.459 129 V N 4.671 124.600 119.914 0.024 0.000 2.409 129 V HA 0.328 4.444 4.120 -0.007 0.000 0.291 129 V C 0.003 176.130 176.094 0.054 0.000 1.020 129 V CA -0.547 61.776 62.300 0.038 0.000 0.848 129 V CB 1.617 33.459 31.823 0.031 0.000 0.990 129 V HN 1.023 nan 8.190 nan 0.000 0.430 130 C N 4.838 124.186 119.300 0.081 0.000 2.350 130 C HA 0.766 5.222 4.460 -0.007 0.000 0.348 130 C C 0.540 175.578 174.990 0.080 0.000 1.260 130 C CA 0.142 59.225 59.018 0.107 0.000 1.966 130 C CB 0.272 28.131 27.740 0.200 0.000 2.380 130 C HN 0.948 nan 8.230 nan 0.000 0.535 131 T N 5.902 120.490 114.554 0.056 0.000 2.812 131 T HA 0.446 4.792 4.350 -0.007 0.000 0.282 131 T C -0.797 173.902 174.700 -0.002 0.000 0.990 131 T CA -0.412 61.709 62.100 0.035 0.000 0.960 131 T CB 1.028 69.914 68.868 0.031 0.000 0.948 131 T HN 0.737 nan 8.240 nan 0.000 0.438 132 K N 1.810 122.203 120.400 -0.011 0.000 2.318 132 K HA 0.794 5.110 4.320 -0.007 0.000 0.249 132 K C -1.210 175.344 176.600 -0.076 0.000 0.942 132 K CA -0.894 55.328 56.287 -0.108 0.000 0.808 132 K CB 2.340 34.740 32.500 -0.165 0.000 1.189 132 K HN 0.281 nan 8.250 nan 0.000 0.428 133 V N 2.897 122.697 119.914 -0.189 0.000 2.588 133 V HA 0.442 4.558 4.120 -0.007 0.000 0.304 133 V C -1.353 174.650 176.094 -0.153 0.000 1.042 133 V CA -0.947 61.313 62.300 -0.066 0.000 0.877 133 V CB 0.931 32.744 31.823 -0.017 0.000 0.996 133 V HN 0.610 nan 8.190 nan 0.000 0.425 134 Y N 2.753 123.071 120.300 0.031 0.000 2.562 134 Y HA 0.818 5.364 4.550 -0.007 0.000 0.343 134 Y C 0.142 176.242 175.900 0.333 0.000 1.025 134 Y CA -1.154 57.042 58.100 0.160 0.000 1.082 134 Y CB 2.144 40.720 38.460 0.193 0.000 1.264 134 Y HN 0.554 nan 8.280 nan 0.000 0.478 135 V N -1.133 119.107 119.914 0.544 0.000 3.001 135 V HA 0.683 4.799 4.120 -0.007 0.000 0.314 135 V C -0.414 175.820 176.094 0.235 0.000 1.099 135 V CA -1.603 60.955 62.300 0.429 0.000 0.989 135 V CB 1.923 33.862 31.823 0.193 0.000 1.040 135 V HN 0.742 nan 8.190 nan 0.000 0.434 136 R N 1.670 122.072 120.500 -0.164 0.000 2.539 136 R HA 0.486 4.822 4.340 -0.007 0.000 0.275 136 R C -0.036 176.135 176.300 -0.214 0.000 1.077 136 R CA -0.165 55.631 56.100 -0.507 0.000 1.097 136 R CB 0.967 30.872 30.300 -0.660 0.000 1.018 136 R HN 1.026 nan 8.270 nan 0.000 0.483 137 E N 0.000 120.078 120.200 -0.204 0.000 2.725 137 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 137 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 137 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440