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 2idf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGEASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 E N -0.240 119.959 120.200 -0.003 0.000 2.366 2 E HA 0.377 4.727 4.350 0.001 0.000 0.266 2 E C -0.230 176.367 176.600 -0.005 0.000 1.051 2 E CA -0.089 56.294 56.400 -0.028 0.000 0.884 2 E CB 1.151 30.829 29.700 -0.037 0.000 1.006 2 E HN 0.615 nan 8.360 nan 0.000 0.417 3 c N 1.950 120.492 118.600 -0.097 0.000 2.778 3 c HA 0.291 4.862 4.570 0.001 0.000 0.252 3 c C 0.116 173.790 174.090 -0.692 0.000 1.693 3 c CA -0.430 55.816 56.329 -0.138 0.000 1.724 3 c CB -1.212 41.250 42.510 -0.079 0.000 3.153 3 c HN 0.592 nan 8.230 nan 0.000 0.493 4 S N -0.688 114.594 115.700 -0.697 0.000 2.596 4 S HA 0.836 5.307 4.470 0.001 0.000 0.270 4 S C -1.483 172.775 174.600 -0.570 0.000 1.155 4 S CA -0.596 57.064 58.200 -0.900 0.000 0.827 4 S CB 1.976 64.860 63.200 -0.527 0.000 1.130 4 S HN 0.317 nan 8.310 nan 0.000 0.467 5 V N 0.865 120.469 119.914 -0.517 0.000 2.969 5 V HA 0.556 4.677 4.120 0.001 0.000 0.304 5 V C -2.102 173.822 176.094 -0.283 0.000 1.192 5 V CA -0.607 61.529 62.300 -0.272 0.000 0.962 5 V CB 2.220 33.969 31.823 -0.122 0.000 1.045 5 V HN 1.060 nan 8.190 nan 0.000 0.428 6 D N 5.858 126.140 120.400 -0.197 0.000 2.233 6 D HA 0.600 5.240 4.640 0.001 0.000 0.240 6 D C -0.435 175.773 176.300 -0.154 0.000 1.074 6 D CA 0.273 54.169 54.000 -0.173 0.000 0.838 6 D CB 1.853 42.583 40.800 -0.116 0.000 1.124 6 D HN 0.487 nan 8.370 nan 0.000 0.475 7 I N 1.437 121.903 120.570 -0.174 0.000 2.569 7 I HA 0.262 4.433 4.170 0.001 0.000 0.296 7 I C -0.046 176.061 176.117 -0.017 0.000 1.028 7 I CA -0.802 60.420 61.300 -0.130 0.000 1.082 7 I CB 1.972 39.799 38.000 -0.289 0.000 1.264 7 I HN -0.022 nan 8.210 nan 0.000 0.429 8 Q N 3.027 122.863 119.800 0.061 0.000 2.365 8 Q HA 0.623 4.963 4.340 0.001 0.000 0.269 8 Q C -0.454 175.626 176.000 0.134 0.000 1.061 8 Q CA -0.797 55.056 55.803 0.083 0.000 0.816 8 Q CB 2.853 31.617 28.738 0.042 0.000 1.325 8 Q HN 0.847 nan 8.270 nan 0.000 0.446 9 G N 1.841 110.649 108.800 0.014 0.000 2.557 9 G HA2 0.427 4.387 3.960 0.001 0.000 0.310 9 G HA3 0.427 4.387 3.960 0.001 0.000 0.310 9 G C -0.666 173.998 174.900 -0.394 0.000 1.328 9 G CA -0.466 44.450 45.100 -0.308 0.000 0.945 9 G HN 0.648 nan 8.290 nan 0.000 0.494 10 N N 0.612 119.128 118.700 -0.306 0.000 2.681 10 N HA 0.311 5.052 4.740 0.001 0.000 0.311 10 N C 0.321 175.829 175.510 -0.003 0.000 1.303 10 N CA -0.848 52.113 53.050 -0.149 0.000 0.926 10 N CB 0.957 39.407 38.487 -0.062 0.000 1.136 10 N HN 0.141 nan 8.380 nan 0.000 0.592 11 D N -1.253 119.180 120.400 0.055 0.000 2.317 11 D HA -0.054 4.586 4.640 0.001 0.000 0.211 11 D C 0.538 176.835 176.300 -0.005 0.000 0.966 11 D CA 0.963 55.005 54.000 0.071 0.000 0.876 11 D CB -0.032 40.812 40.800 0.073 0.000 0.927 11 D HN 0.469 nan 8.370 nan 0.000 0.519 12 Q N -0.108 119.668 119.800 -0.039 0.000 2.373 12 Q HA 0.202 4.543 4.340 0.001 0.000 0.206 12 Q C 0.532 176.453 176.000 -0.132 0.000 0.942 12 Q CA -0.199 55.565 55.803 -0.067 0.000 0.953 12 Q CB -0.237 28.470 28.738 -0.052 0.000 1.022 12 Q HN 0.164 nan 8.270 nan 0.000 0.502 13 M N 0.975 120.465 119.600 -0.183 0.000 2.450 13 M HA -0.290 4.191 4.480 0.001 0.000 0.192 13 M C -1.350 174.713 176.300 -0.395 0.000 0.753 13 M CA 0.549 55.638 55.300 -0.351 0.000 0.532 13 M CB -0.796 31.570 32.600 -0.391 0.000 1.263 13 M HN 0.413 nan 8.290 nan 0.000 0.885 14 Q N -0.334 119.216 119.800 -0.416 0.000 2.377 14 Q HA 0.660 5.000 4.340 0.001 0.000 0.279 14 Q C -1.381 174.453 176.000 -0.276 0.000 1.049 14 Q CA -1.120 54.486 55.803 -0.328 0.000 0.825 14 Q CB 1.281 29.935 28.738 -0.140 0.000 1.401 14 Q HN 0.204 nan 8.270 nan 0.000 0.404 15 F N 2.250 122.167 119.950 -0.055 0.000 2.379 15 F HA 0.221 4.748 4.527 0.001 0.000 0.332 15 F C 1.321 177.145 175.800 0.040 0.000 1.096 15 F CA -1.094 56.919 58.000 0.022 0.000 1.105 15 F CB 0.985 40.109 39.000 0.205 0.000 1.189 15 F HN 0.738 nan 8.300 nan 0.000 0.515 16 N N -0.014 118.834 118.700 0.246 0.000 2.413 16 N HA -0.013 4.728 4.740 0.001 0.000 0.207 16 N C -0.229 175.366 175.510 0.141 0.000 1.206 16 N CA 0.240 53.373 53.050 0.138 0.000 0.832 16 N CB 0.202 38.736 38.487 0.078 0.000 1.037 16 N HN 0.545 nan 8.380 nan 0.000 0.467 17 T N -0.379 114.309 114.554 0.224 0.000 2.957 17 T HA 0.294 4.644 4.350 0.001 0.000 0.336 17 T C -0.840 174.097 174.700 0.396 0.000 1.462 17 T CA -0.818 61.418 62.100 0.226 0.000 1.073 17 T CB 0.541 69.490 68.868 0.135 0.000 1.319 17 T HN 0.435 nan 8.240 nan 0.000 0.485 18 N N 1.977 120.875 118.700 0.330 0.000 2.170 18 N HA 0.548 5.288 4.740 0.001 0.000 0.222 18 N C -0.161 175.529 175.510 0.299 0.000 1.218 18 N CA -0.684 52.544 53.050 0.297 0.000 0.889 18 N CB 1.096 39.672 38.487 0.148 0.000 1.083 18 N HN 0.618 nan 8.380 nan 0.000 0.520 19 A N 0.947 124.000 122.820 0.387 0.000 2.540 19 A HA 0.628 4.948 4.320 0.001 0.000 0.297 19 A C -1.558 176.199 177.584 0.288 0.000 1.056 19 A CA -0.576 51.665 52.037 0.340 0.000 0.700 19 A CB 1.237 20.347 19.000 0.183 0.000 1.280 19 A HN 0.211 nan 8.150 nan 0.000 0.398 20 I N 1.085 121.823 120.570 0.281 0.000 2.608 20 I HA 0.544 4.715 4.170 0.001 0.000 0.295 20 I C -0.379 175.783 176.117 0.075 0.000 1.049 20 I CA -0.486 60.892 61.300 0.131 0.000 1.063 20 I CB 2.829 40.868 38.000 0.064 0.000 1.248 20 I HN 0.580 nan 8.210 nan 0.000 0.424 21 T N 4.728 119.294 114.554 0.019 0.000 2.809 21 T HA 0.402 4.753 4.350 0.001 0.000 0.284 21 T C -0.534 174.102 174.700 -0.107 0.000 0.992 21 T CA -0.396 61.697 62.100 -0.012 0.000 0.957 21 T CB 1.680 70.564 68.868 0.026 0.000 0.942 21 T HN 0.156 nan 8.240 nan 0.000 0.439 22 V N 4.306 124.106 119.914 -0.190 0.000 2.318 22 V HA 0.219 4.339 4.120 0.001 0.000 0.271 22 V C 0.463 176.503 176.094 -0.089 0.000 1.030 22 V CA -0.911 61.209 62.300 -0.299 0.000 0.844 22 V CB 1.114 32.654 31.823 -0.472 0.000 1.015 22 V HN 0.827 nan 8.190 nan 0.000 0.460 23 D N 4.190 124.583 120.400 -0.012 0.000 2.450 23 D HA -0.013 4.627 4.640 0.001 0.000 0.247 23 D C 1.166 177.469 176.300 0.005 0.000 1.162 23 D CA 0.242 54.248 54.000 0.011 0.000 0.879 23 D CB 0.939 41.757 40.800 0.030 0.000 1.163 23 D HN 0.474 nan 8.370 nan 0.000 0.472 24 K N 1.531 121.935 120.400 0.007 0.000 2.362 24 K HA -0.150 4.170 4.320 0.001 0.000 0.202 24 K C 1.653 178.258 176.600 0.009 0.000 1.045 24 K CA 1.093 57.386 56.287 0.010 0.000 0.936 24 K CB 0.080 32.590 32.500 0.016 0.000 0.747 24 K HN 0.432 nan 8.250 nan 0.000 0.467 25 S N -0.608 115.098 115.700 0.010 0.000 2.562 25 S HA 0.003 4.473 4.470 0.001 0.000 0.221 25 S C 0.791 175.393 174.600 0.004 0.000 0.975 25 S CA -0.341 57.863 58.200 0.006 0.000 0.918 25 S CB -0.442 62.762 63.200 0.006 0.000 0.772 25 S HN 0.144 nan 8.310 nan 0.000 0.531 26 c N 2.783 121.388 118.600 0.009 0.000 2.601 26 c HA 0.461 5.032 4.570 0.001 0.000 0.409 26 c C 1.632 175.716 174.090 -0.011 0.000 1.293 26 c CA -0.702 55.631 56.329 0.006 0.000 2.101 26 c CB 0.900 43.438 42.510 0.047 0.000 2.639 26 c HN 0.455 nan 8.230 nan 0.000 0.592 27 K N 0.952 121.337 120.400 -0.025 0.000 2.313 27 K HA 0.079 4.399 4.320 0.001 0.000 0.197 27 K C 0.574 177.143 176.600 -0.053 0.000 1.061 27 K CA 0.703 56.973 56.287 -0.028 0.000 0.980 27 K CB 0.104 32.589 32.500 -0.025 0.000 0.888 27 K HN 0.909 nan 8.250 nan 0.000 0.502 28 Q N -1.078 118.671 119.800 -0.085 0.000 2.456 28 Q HA 0.543 4.883 4.340 0.001 0.000 0.283 28 Q C -1.483 174.400 176.000 -0.195 0.000 1.084 28 Q CA -0.929 54.780 55.803 -0.157 0.000 0.801 28 Q CB 1.965 30.622 28.738 -0.135 0.000 1.434 28 Q HN -0.094 nan 8.270 nan 0.000 0.419 29 F N 0.625 120.200 119.950 -0.625 0.000 2.561 29 F HA 0.577 5.104 4.527 0.000 0.000 0.313 29 F C -1.340 174.098 175.800 -0.604 0.000 1.126 29 F CA -0.208 57.405 58.000 -0.646 0.000 0.918 29 F CB 2.665 41.176 39.000 -0.815 0.000 1.199 29 F HN 0.661 nan 8.300 nan 0.000 0.444 30 T N 5.014 119.008 114.554 -0.933 0.000 2.856 30 T HA 0.667 5.017 4.350 0.001 0.000 0.283 30 T C -1.220 173.054 174.700 -0.710 0.000 1.008 30 T CA -0.611 61.126 62.100 -0.606 0.000 0.997 30 T CB 1.793 70.397 68.868 -0.440 0.000 0.992 30 T HN 0.334 nan 8.240 nan 0.000 0.454 31 V N 4.096 123.727 119.914 -0.471 0.000 2.444 31 V HA 0.428 4.548 4.120 0.001 0.000 0.294 31 V C -0.555 175.296 176.094 -0.406 0.000 1.022 31 V CA -1.078 60.879 62.300 -0.572 0.000 0.850 31 V CB 1.699 32.917 31.823 -1.008 0.000 0.992 31 V HN 0.792 nan 8.190 nan 0.000 0.426 32 N N 4.482 122.976 118.700 -0.344 0.000 2.485 32 N HA 0.415 5.155 4.740 0.001 0.000 0.243 32 N C -0.869 174.535 175.510 -0.176 0.000 0.987 32 N CA -0.422 52.499 53.050 -0.215 0.000 0.940 32 N CB 2.291 40.674 38.487 -0.174 0.000 1.122 32 N HN 0.487 nan 8.380 nan 0.000 0.509 33 L N 2.329 123.487 121.223 -0.108 0.000 2.307 33 L HA 0.465 4.805 4.340 0.001 0.000 0.282 33 L C -0.005 176.894 176.870 0.048 0.000 1.051 33 L CA -0.183 54.646 54.840 -0.017 0.000 0.804 33 L CB 0.998 43.100 42.059 0.072 0.000 1.197 33 L HN 0.551 nan 8.230 nan 0.000 0.431 34 S N 2.827 118.573 115.700 0.077 0.000 2.541 34 S HA 0.444 4.915 4.470 0.001 0.000 0.280 34 S C -0.930 173.769 174.600 0.164 0.000 1.112 34 S CA -0.754 57.511 58.200 0.107 0.000 0.925 34 S CB 1.357 64.592 63.200 0.059 0.000 1.067 34 S HN 0.700 nan 8.310 nan 0.000 0.479 35 H N 3.796 122.931 119.070 0.110 0.000 2.683 35 H HA 0.399 4.955 4.556 0.001 0.000 0.270 35 H C -2.183 173.196 175.328 0.085 0.000 1.201 35 H CA -2.120 54.008 56.048 0.133 0.000 1.277 35 H CB 1.450 31.293 29.762 0.135 0.000 1.400 35 H HN 0.512 nan 8.280 nan 0.000 0.504 36 P HA 0.069 nan 4.420 nan 0.000 0.253 36 P C 0.797 178.218 177.300 0.201 0.000 1.281 36 P CA 0.124 63.324 63.100 0.166 0.000 0.792 36 P CB 0.328 32.077 31.700 0.082 0.000 1.193 37 G N 0.873 109.920 108.800 0.411 0.000 2.510 37 G HA2 0.175 4.135 3.960 0.001 0.000 0.280 37 G HA3 0.175 4.135 3.960 0.001 0.000 0.280 37 G C 0.311 175.303 174.900 0.152 0.000 1.386 37 G CA -0.417 44.864 45.100 0.302 0.000 1.047 37 G HN 0.032 nan 8.290 nan 0.000 0.527 38 N N -1.817 116.930 118.700 0.078 0.000 2.166 38 N HA 0.199 4.940 4.740 0.001 0.000 0.213 38 N C 0.088 175.574 175.510 -0.041 0.000 1.222 38 N CA -0.226 52.826 53.050 0.004 0.000 0.900 38 N CB 0.631 39.128 38.487 0.015 0.000 1.055 38 N HN 0.211 nan 8.380 nan 0.000 0.515 39 L N 2.436 123.635 121.223 -0.040 0.000 2.371 39 L HA 0.399 4.740 4.340 0.001 0.000 0.272 39 L C -1.956 174.814 176.870 -0.166 0.000 1.124 39 L CA -1.760 53.039 54.840 -0.068 0.000 0.816 39 L CB 0.562 42.605 42.059 -0.025 0.000 1.129 39 L HN -0.071 nan 8.230 nan 0.000 0.448 40 P HA 0.036 nan 4.420 nan 0.000 0.277 40 P C 0.002 177.244 177.300 -0.096 0.000 1.240 40 P CA -0.564 62.473 63.100 -0.106 0.000 0.798 40 P CB 1.096 32.772 31.700 -0.041 0.000 0.979 41 K N 1.665 122.024 120.400 -0.068 0.000 2.077 41 K HA -0.242 4.079 4.320 0.001 0.000 0.213 41 K C 1.709 178.397 176.600 0.146 0.000 1.051 41 K CA 2.694 58.990 56.287 0.016 0.000 0.929 41 K CB -0.719 31.819 32.500 0.063 0.000 0.715 41 K HN 0.660 nan 8.250 nan 0.000 0.451 42 C N -0.904 118.486 119.300 0.150 0.000 2.409 42 C HA 0.025 4.485 4.460 0.001 0.000 0.288 42 C C 2.148 177.336 174.990 0.330 0.000 1.395 42 C CA 0.282 59.448 59.018 0.248 0.000 1.792 42 C CB -0.732 27.088 27.740 0.135 0.000 1.847 42 C HN 0.283 nan 8.230 nan 0.000 0.534 43 V N -1.090 118.906 119.914 0.137 0.000 3.539 43 V HA 0.306 4.426 4.120 0.001 0.000 0.262 43 V C 1.057 176.997 176.094 -0.257 0.000 1.381 43 V CA 0.843 63.185 62.300 0.070 0.000 1.060 43 V CB 0.366 32.215 31.823 0.044 0.000 0.842 43 V HN 0.469 nan 8.190 nan 0.000 0.445 44 M N 1.170 120.533 119.600 -0.395 0.000 3.470 44 M HA 0.532 5.012 4.480 0.001 0.000 0.454 44 M C 0.350 176.252 176.300 -0.663 0.000 1.631 44 M CA -0.458 54.541 55.300 -0.500 0.000 0.732 44 M CB 0.338 32.835 32.600 -0.171 0.000 1.454 44 M HN 0.140 nan 8.290 nan 0.000 0.521 45 G N 0.894 109.267 108.800 -0.711 0.000 2.378 45 G HA2 0.413 4.374 3.960 0.001 0.000 0.255 45 G HA3 0.413 4.374 3.960 0.001 0.000 0.255 45 G C -0.846 173.989 174.900 -0.108 0.000 1.270 45 G CA -0.051 44.930 45.100 -0.199 0.000 0.876 45 G HN 0.576 nan 8.290 nan 0.000 0.521 46 H N 1.279 120.527 119.070 0.295 0.000 2.572 46 H HA 0.397 4.953 4.556 0.000 0.000 0.359 46 H C -0.173 175.374 175.328 0.365 0.000 1.134 46 H CA -0.848 55.388 56.048 0.312 0.000 1.187 46 H CB 2.295 32.182 29.762 0.209 0.000 1.597 46 H HN 0.697 nan 8.280 nan 0.000 0.524 47 N N 0.683 119.705 118.700 0.537 0.000 2.405 47 N HA 0.171 4.911 4.740 0.001 0.000 0.285 47 N C -1.553 174.270 175.510 0.521 0.000 1.262 47 N CA -0.972 52.353 53.050 0.458 0.000 0.773 47 N CB 1.738 40.443 38.487 0.363 0.000 1.490 47 N HN 0.619 nan 8.380 nan 0.000 0.486 48 W N 1.529 122.958 121.300 0.215 0.000 2.362 48 W HA 0.663 5.323 4.660 0.000 0.000 0.316 48 W C -1.744 174.773 176.519 -0.004 0.000 1.024 48 W CA -0.540 56.860 57.345 0.092 0.000 1.270 48 W CB 0.919 30.354 29.460 -0.040 0.000 1.273 48 W HN 0.345 nan 8.180 nan 0.000 0.424 49 V N 7.707 127.248 119.914 -0.620 0.000 2.555 49 V HA 0.491 4.611 4.120 0.001 0.000 0.302 49 V C -0.854 174.461 176.094 -1.298 0.000 1.038 49 V CA -1.078 60.752 62.300 -0.783 0.000 0.887 49 V CB 1.432 32.827 31.823 -0.714 0.000 0.991 49 V HN 0.414 nan 8.190 nan 0.000 0.434 50 L N 4.836 125.527 121.223 -0.886 0.000 2.341 50 L HA 0.925 5.265 4.340 0.001 0.000 0.278 50 L C -0.024 176.695 176.870 -0.251 0.000 1.005 50 L CA 0.553 54.989 54.840 -0.673 0.000 0.818 50 L CB 1.840 43.483 42.059 -0.694 0.000 1.259 50 L HN 0.945 nan 8.230 nan 0.000 0.418 51 S N 1.103 116.812 115.700 0.015 0.000 2.688 51 S HA 0.694 5.165 4.470 0.001 0.000 0.275 51 S C -0.385 174.385 174.600 0.283 0.000 1.175 51 S CA -0.200 58.100 58.200 0.167 0.000 0.818 51 S CB 0.936 64.284 63.200 0.247 0.000 1.157 51 S HN 0.877 nan 8.310 nan 0.000 0.482 52 T N -0.952 113.746 114.554 0.240 0.000 2.813 52 T HA 0.590 4.941 4.350 0.001 0.000 0.297 52 T C 1.677 176.411 174.700 0.056 0.000 1.036 52 T CA -0.187 61.987 62.100 0.124 0.000 1.044 52 T CB 0.382 69.257 68.868 0.011 0.000 0.993 52 T HN 1.365 nan 8.240 nan 0.000 0.535 53 A N 1.527 124.330 122.820 -0.028 0.000 1.908 53 A HA 0.105 4.426 4.320 0.001 0.000 0.218 53 A C 2.656 180.204 177.584 -0.059 0.000 1.181 53 A CA 1.892 53.905 52.037 -0.040 0.000 0.627 53 A CB -1.544 17.416 19.000 -0.066 0.000 0.818 53 A HN 1.261 nan 8.150 nan 0.000 0.445 54 A N -0.513 122.274 122.820 -0.056 0.000 1.972 54 A HA -0.152 4.168 4.320 0.001 0.000 0.219 54 A C 1.704 179.260 177.584 -0.047 0.000 1.169 54 A CA 1.809 53.814 52.037 -0.053 0.000 0.635 54 A CB -0.405 18.568 19.000 -0.045 0.000 0.810 54 A HN 0.453 nan 8.150 nan 0.000 0.446 55 D N -1.137 119.249 120.400 -0.024 0.000 2.323 55 D HA -0.031 4.609 4.640 0.001 0.000 0.209 55 D C 1.771 178.039 176.300 -0.053 0.000 0.973 55 D CA 0.707 54.699 54.000 -0.013 0.000 0.874 55 D CB -0.208 40.614 40.800 0.037 0.000 0.930 55 D HN 0.544 nan 8.370 nan 0.000 0.521 56 M N 0.610 120.140 119.600 -0.117 0.000 2.110 56 M HA -0.362 4.118 4.480 0.001 0.000 0.257 56 M C 2.165 178.218 176.300 -0.413 0.000 1.071 56 M CA 1.834 56.896 55.300 -0.396 0.000 1.096 56 M CB 0.032 32.312 32.600 -0.533 0.000 1.300 56 M HN -0.162 nan 8.290 nan 0.000 0.411 57 Q N 0.056 119.696 119.800 -0.266 0.000 2.077 57 Q HA -0.115 4.226 4.340 0.001 0.000 0.206 57 Q C 1.876 177.792 176.000 -0.141 0.000 0.989 57 Q CA 2.574 58.256 55.803 -0.201 0.000 0.853 57 Q CB -1.100 27.556 28.738 -0.136 0.000 0.907 57 Q HN 0.692 nan 8.270 nan 0.000 0.418 58 G N -0.572 108.169 108.800 -0.098 0.000 2.446 58 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 58 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 58 G C 1.480 176.357 174.900 -0.037 0.000 1.168 58 G CA 1.147 46.214 45.100 -0.055 0.000 0.771 58 G HN 0.322 nan 8.290 nan 0.000 0.551 59 V N 0.411 120.310 119.914 -0.026 0.000 2.343 59 V HA -0.174 3.946 4.120 0.001 0.000 0.247 59 V C 3.041 179.162 176.094 0.045 0.000 1.051 59 V CA 1.532 63.860 62.300 0.047 0.000 1.036 59 V CB -0.368 31.564 31.823 0.182 0.000 0.654 59 V HN 0.254 nan 8.190 nan 0.000 0.451 60 V N -0.229 119.653 119.914 -0.053 0.000 2.295 60 V HA -0.262 3.859 4.120 0.001 0.000 0.246 60 V C 2.559 178.631 176.094 -0.037 0.000 1.049 60 V CA 2.625 64.897 62.300 -0.046 0.000 1.024 60 V CB -0.971 30.746 31.823 -0.176 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 T N -0.116 114.405 114.554 -0.054 0.000 2.674 61 T HA -0.189 4.161 4.350 0.001 0.000 0.265 61 T C 1.637 176.325 174.700 -0.020 0.000 1.039 61 T CA 1.794 63.868 62.100 -0.043 0.000 1.150 61 T CB -0.403 68.438 68.868 -0.046 0.000 0.864 61 T HN 0.484 nan 8.240 nan 0.000 0.427 62 D N 0.754 121.149 120.400 -0.008 0.000 2.178 62 D HA 0.008 4.649 4.640 0.001 0.000 0.202 62 D C 2.308 178.623 176.300 0.026 0.000 0.974 62 D CA 1.010 55.013 54.000 0.005 0.000 0.841 62 D CB -0.763 40.040 40.800 0.005 0.000 0.953 62 D HN 0.481 nan 8.370 nan 0.000 0.478 63 G N 0.998 109.824 108.800 0.043 0.000 2.404 63 G HA2 -0.240 3.720 3.960 0.001 0.000 0.215 63 G HA3 -0.240 3.720 3.960 0.001 0.000 0.215 63 G C 1.468 176.449 174.900 0.136 0.000 1.174 63 G CA 0.343 45.495 45.100 0.087 0.000 0.780 63 G HN 0.275 nan 8.290 nan 0.000 0.537 64 E N 0.630 120.853 120.200 0.038 0.000 2.153 64 E HA -0.030 4.320 4.350 0.001 0.000 0.194 64 E C 2.721 179.357 176.600 0.059 0.000 0.988 64 E CA 0.723 57.089 56.400 -0.055 0.000 0.811 64 E CB -0.132 29.466 29.700 -0.171 0.000 0.746 64 E HN 0.433 nan 8.360 nan 0.000 0.466 65 A N 0.764 123.609 122.820 0.041 0.000 2.119 65 A HA -0.018 4.302 4.320 0.001 0.000 0.216 65 A C 2.111 179.720 177.584 0.042 0.000 1.152 65 A CA 0.611 52.667 52.037 0.031 0.000 0.708 65 A CB 0.027 19.030 19.000 0.005 0.000 0.805 65 A HN 0.053 nan 8.150 nan 0.000 0.460 66 S N -0.803 114.934 115.700 0.061 0.000 2.489 66 S HA 0.385 4.856 4.470 0.001 0.000 0.228 66 S C 1.120 175.679 174.600 -0.069 0.000 0.995 66 S CA 0.691 58.893 58.200 0.003 0.000 0.934 66 S CB -0.362 62.836 63.200 -0.003 0.000 0.771 66 S HN 1.632 nan 8.310 nan 0.000 0.522 67 G N 0.948 109.709 108.800 -0.064 0.000 2.746 67 G HA2 -0.141 3.819 3.960 0.001 0.000 0.685 67 G HA3 -0.141 3.819 3.960 0.001 0.000 0.685 67 G C 0.042 174.335 174.900 -1.012 0.000 1.350 67 G CA -0.261 44.652 45.100 -0.312 0.000 0.837 67 G HN 0.262 nan 8.290 nan 0.000 0.564 68 L N 0.560 121.222 121.223 -0.935 0.000 2.093 68 L HA 0.072 4.412 4.340 0.001 0.000 0.208 68 L C 2.705 179.324 176.870 -0.420 0.000 1.085 68 L CA 2.934 57.268 54.840 -0.843 0.000 0.755 68 L CB -0.639 41.230 42.059 -0.318 0.000 0.904 68 L HN 0.828 nan 8.230 nan 0.000 0.435 69 D N -1.216 119.020 120.400 -0.274 0.000 2.263 69 D HA -0.218 4.422 4.640 0.001 0.000 0.208 69 D C 1.047 177.263 176.300 -0.140 0.000 0.971 69 D CA 0.949 54.857 54.000 -0.154 0.000 0.867 69 D CB -0.208 40.529 40.800 -0.105 0.000 0.929 69 D HN 0.305 nan 8.370 nan 0.000 0.492 70 K N 0.336 120.619 120.400 -0.196 0.000 2.397 70 K HA 0.052 4.373 4.320 0.001 0.000 0.202 70 K C -0.228 176.295 176.600 -0.128 0.000 1.022 70 K CA -0.192 56.017 56.287 -0.131 0.000 1.141 70 K CB 0.306 32.739 32.500 -0.111 0.000 0.857 70 K HN -0.067 nan 8.250 nan 0.000 0.514 71 D N 0.100 120.393 120.400 -0.178 0.000 2.983 71 D HA -0.222 4.419 4.640 0.001 0.000 0.225 71 D C -0.898 175.409 176.300 0.012 0.000 1.174 71 D CA 0.670 54.629 54.000 -0.069 0.000 0.831 71 D CB -1.554 39.272 40.800 0.042 0.000 1.104 71 D HN 0.278 nan 8.370 nan 0.000 0.421 72 Y N -2.562 117.722 120.300 -0.025 0.000 3.234 72 Y HA -0.250 4.301 4.550 0.001 0.000 0.207 72 Y C 0.150 176.031 175.900 -0.032 0.000 1.316 72 Y CA 0.544 58.613 58.100 -0.050 0.000 1.309 72 Y CB -1.513 36.902 38.460 -0.075 0.000 1.408 72 Y HN 0.318 nan 8.280 nan 0.000 0.544 73 L N 0.456 121.705 121.223 0.043 0.000 2.476 73 L HA 0.290 4.630 4.340 0.001 0.000 0.269 73 L C 0.183 177.041 176.870 -0.020 0.000 0.965 73 L CA -1.045 53.792 54.840 -0.005 0.000 0.845 73 L CB 1.946 43.938 42.059 -0.111 0.000 1.259 73 L HN 0.072 nan 8.230 nan 0.000 0.403 74 K N 4.485 124.883 120.400 -0.003 0.000 2.472 74 K HA 0.130 4.450 4.320 0.001 0.000 0.280 74 K C -2.292 174.299 176.600 -0.016 0.000 1.028 74 K CA -0.973 55.310 56.287 -0.007 0.000 1.045 74 K CB 0.696 33.197 32.500 0.001 0.000 0.902 74 K HN 0.178 nan 8.250 nan 0.000 0.478 75 P HA -0.047 nan 4.420 nan 0.000 0.267 75 P C -1.086 176.214 177.300 0.000 0.000 1.200 75 P CA 0.392 63.487 63.100 -0.009 0.000 0.772 75 P CB 0.360 32.057 31.700 -0.006 0.000 0.855 76 D N -0.559 119.846 120.400 0.009 0.000 2.708 76 D HA -0.186 4.454 4.640 0.001 0.000 0.236 76 D C -0.215 176.094 176.300 0.015 0.000 1.146 76 D CA 0.999 55.009 54.000 0.017 0.000 0.662 76 D CB -1.134 39.675 40.800 0.016 0.000 1.059 76 D HN 0.442 nan 8.370 nan 0.000 0.428 77 D N 0.616 121.022 120.400 0.009 0.000 2.352 77 D HA 0.111 4.752 4.640 0.001 0.000 0.245 77 D C 1.290 177.604 176.300 0.024 0.000 1.224 77 D CA 0.086 54.093 54.000 0.012 0.000 0.879 77 D CB 0.759 41.561 40.800 0.004 0.000 1.057 77 D HN 0.117 nan 8.370 nan 0.000 0.491 78 S N 3.607 119.323 115.700 0.027 0.000 2.555 78 S HA -0.064 4.407 4.470 0.001 0.000 0.230 78 S C 1.481 176.103 174.600 0.037 0.000 0.978 78 S CA 0.263 58.483 58.200 0.033 0.000 0.934 78 S CB 0.042 63.259 63.200 0.029 0.000 0.766 78 S HN 0.464 nan 8.310 nan 0.000 0.533 79 R N 0.544 121.067 120.500 0.039 0.000 2.240 79 R HA 0.201 4.541 4.340 0.001 0.000 0.203 79 R C -0.181 176.153 176.300 0.056 0.000 1.011 79 R CA 0.264 56.394 56.100 0.050 0.000 1.007 79 R CB -0.105 30.227 30.300 0.052 0.000 0.911 79 R HN 0.290 nan 8.270 nan 0.000 0.468 80 V N 2.273 122.213 119.914 0.043 0.000 2.387 80 V HA 0.029 4.150 4.120 0.001 0.000 0.260 80 V C 1.446 177.548 176.094 0.013 0.000 1.054 80 V CA 0.195 62.511 62.300 0.026 0.000 0.967 80 V CB 0.776 32.611 31.823 0.021 0.000 1.036 80 V HN 0.212 nan 8.190 nan 0.000 0.481 81 I N 3.628 124.166 120.570 -0.053 0.000 2.353 81 I HA 0.087 4.257 4.170 0.001 0.000 0.248 81 I C 1.162 177.178 176.117 -0.168 0.000 1.119 81 I CA 1.441 62.673 61.300 -0.114 0.000 1.417 81 I CB 0.068 37.945 38.000 -0.205 0.000 1.078 81 I HN 0.730 nan 8.210 nan 0.000 0.421 82 A N -0.505 122.194 122.820 -0.202 0.000 2.601 82 A HA 0.712 5.032 4.320 0.001 0.000 0.291 82 A C -1.408 176.195 177.584 0.033 0.000 1.075 82 A CA -0.444 51.503 52.037 -0.150 0.000 0.671 82 A CB 1.061 19.777 19.000 -0.474 0.000 1.277 82 A HN 0.476 nan 8.150 nan 0.000 0.417 83 H N -2.019 117.099 119.070 0.081 0.000 3.020 83 H HA 0.653 5.210 4.556 0.001 0.000 0.303 83 H C -0.430 175.018 175.328 0.200 0.000 1.332 83 H CA -0.128 56.008 56.048 0.146 0.000 1.282 83 H CB 0.387 30.165 29.762 0.026 0.000 1.928 83 H HN 1.125 nan 8.280 nan 0.000 0.519 84 T N -0.795 113.937 114.554 0.296 0.000 2.880 84 T HA 0.525 4.875 4.350 0.001 0.000 0.279 84 T C 0.094 174.980 174.700 0.311 0.000 0.990 84 T CA -1.137 61.082 62.100 0.199 0.000 0.938 84 T CB 1.170 70.172 68.868 0.223 0.000 1.206 84 T HN 0.672 nan 8.240 nan 0.000 0.573 85 K N -0.353 120.181 120.400 0.223 0.000 2.117 85 K HA 0.506 4.827 4.320 0.001 0.000 0.240 85 K C -0.524 176.222 176.600 0.244 0.000 1.031 85 K CA -0.877 55.547 56.287 0.228 0.000 0.909 85 K CB 0.394 32.985 32.500 0.151 0.000 1.097 85 K HN 0.394 nan 8.250 nan 0.000 0.492 86 L N 2.716 124.073 121.223 0.223 0.000 2.319 86 L HA 0.324 4.665 4.340 0.001 0.000 0.280 86 L C -0.569 176.428 176.870 0.211 0.000 1.099 86 L CA 0.133 55.127 54.840 0.257 0.000 0.828 86 L CB 0.209 42.425 42.059 0.261 0.000 1.150 86 L HN 0.484 nan 8.230 nan 0.000 0.442 87 I N 1.876 122.589 120.570 0.239 0.000 2.646 87 I HA 0.895 5.066 4.170 0.001 0.000 0.299 87 I C 0.300 176.512 176.117 0.157 0.000 1.036 87 I CA -0.636 60.777 61.300 0.188 0.000 1.074 87 I CB 1.838 39.963 38.000 0.208 0.000 1.258 87 I HN 0.608 nan 8.210 nan 0.000 0.430 88 G N 2.098 110.906 108.800 0.013 0.000 2.671 88 G HA2 0.377 4.337 3.960 0.001 0.000 0.275 88 G HA3 0.377 4.337 3.960 0.001 0.000 0.275 88 G C -0.560 174.037 174.900 -0.505 0.000 1.368 88 G CA -0.710 44.260 45.100 -0.216 0.000 1.044 88 G HN 0.775 nan 8.290 nan 0.000 0.543 89 S N -1.212 114.079 115.700 -0.680 0.000 2.558 89 S HA 0.378 4.849 4.470 0.001 0.000 0.288 89 S C 1.653 176.159 174.600 -0.157 0.000 1.318 89 S CA 1.226 59.111 58.200 -0.525 0.000 1.056 89 S CB -0.035 62.992 63.200 -0.288 0.000 0.853 89 S HN 2.289 nan 8.310 nan 0.000 0.505 90 G N 3.143 111.932 108.800 -0.017 0.000 2.196 90 G HA2 -0.238 3.723 3.960 0.001 0.000 0.268 90 G HA3 -0.238 3.723 3.960 0.001 0.000 0.268 90 G C -0.035 174.888 174.900 0.038 0.000 0.975 90 G CA 0.804 45.919 45.100 0.025 0.000 0.648 90 G HN 0.752 nan 8.290 nan 0.000 0.538 91 E N -0.024 120.207 120.200 0.052 0.000 2.254 91 E HA 0.661 5.012 4.350 0.001 0.000 0.261 91 E C 0.306 176.967 176.600 0.101 0.000 1.051 91 E CA -0.492 55.947 56.400 0.064 0.000 0.902 91 E CB 0.995 30.728 29.700 0.055 0.000 1.168 91 E HN 0.547 nan 8.360 nan 0.000 0.423 92 K N 0.502 120.949 120.400 0.078 0.000 2.556 92 K HA 0.631 4.951 4.320 0.001 0.000 0.274 92 K C -1.808 174.827 176.600 0.058 0.000 0.966 92 K CA -0.864 55.466 56.287 0.072 0.000 0.865 92 K CB 2.227 34.752 32.500 0.041 0.000 1.444 92 K HN 0.379 nan 8.250 nan 0.000 0.433 93 D N -0.114 120.316 120.400 0.049 0.000 2.717 93 D HA 0.392 5.032 4.640 0.001 0.000 0.223 93 D C -1.681 174.618 176.300 -0.002 0.000 1.240 93 D CA -0.184 53.838 54.000 0.035 0.000 0.801 93 D CB 2.640 43.484 40.800 0.073 0.000 1.556 93 D HN 0.555 nan 8.370 nan 0.000 0.462 94 S N 0.638 116.323 115.700 -0.025 0.000 2.536 94 S HA 0.785 5.256 4.470 0.001 0.000 0.298 94 S C -1.422 173.147 174.600 -0.052 0.000 1.083 94 S CA -0.711 57.447 58.200 -0.069 0.000 0.995 94 S CB 1.918 65.063 63.200 -0.092 0.000 1.058 94 S HN 0.401 nan 8.310 nan 0.000 0.488 95 V N 2.301 122.175 119.914 -0.067 0.000 2.841 95 V HA 0.791 4.912 4.120 0.001 0.000 0.310 95 V C -1.180 174.924 176.094 0.017 0.000 1.090 95 V CA -0.065 62.234 62.300 -0.002 0.000 0.930 95 V CB 2.309 34.169 31.823 0.061 0.000 1.014 95 V HN 0.913 nan 8.190 nan 0.000 0.425 96 T N 7.253 121.842 114.554 0.058 0.000 2.881 96 T HA 0.760 5.111 4.350 0.001 0.000 0.290 96 T C -1.045 173.748 174.700 0.157 0.000 1.000 96 T CA -0.159 61.945 62.100 0.007 0.000 0.978 96 T CB 1.113 69.936 68.868 -0.076 0.000 0.997 96 T HN 0.747 nan 8.240 nan 0.000 0.443 97 F N -0.604 119.360 119.950 0.024 0.000 2.629 97 F HA 0.704 5.231 4.527 0.000 0.000 0.316 97 F C -0.807 175.019 175.800 0.044 0.000 1.081 97 F CA -1.475 56.547 58.000 0.038 0.000 0.954 97 F CB 0.838 39.875 39.000 0.062 0.000 1.337 97 F HN 0.208 nan 8.300 nan 0.000 0.474 98 D N 1.620 122.131 120.400 0.185 0.000 2.343 98 D HA 0.175 4.816 4.640 0.001 0.000 0.255 98 D C 1.233 177.599 176.300 0.110 0.000 1.187 98 D CA -0.030 54.015 54.000 0.074 0.000 0.875 98 D CB 2.242 43.091 40.800 0.081 0.000 1.136 98 D HN 0.484 nan 8.370 nan 0.000 0.469 99 V N 2.516 122.425 119.914 -0.008 0.000 2.867 99 V HA -0.228 3.892 4.120 0.001 0.000 0.260 99 V C 2.338 178.464 176.094 0.055 0.000 1.099 99 V CA 1.863 64.171 62.300 0.013 0.000 1.122 99 V CB -0.649 31.152 31.823 -0.035 0.000 0.708 99 V HN 0.597 nan 8.190 nan 0.000 0.490 100 S N -0.175 115.558 115.700 0.055 0.000 2.507 100 S HA -0.140 4.330 4.470 0.001 0.000 0.235 100 S C 1.677 176.319 174.600 0.070 0.000 0.988 100 S CA 0.830 59.063 58.200 0.055 0.000 0.944 100 S CB -0.413 62.814 63.200 0.045 0.000 0.762 100 S HN 0.651 nan 8.310 nan 0.000 0.526 101 K N 0.442 120.899 120.400 0.095 0.000 2.525 101 K HA 0.267 4.587 4.320 0.001 0.000 0.192 101 K C -0.013 176.614 176.600 0.045 0.000 1.029 101 K CA 0.226 56.563 56.287 0.083 0.000 1.029 101 K CB -0.131 32.432 32.500 0.105 0.000 0.814 101 K HN 0.439 nan 8.250 nan 0.000 0.503 102 L N 1.590 122.836 121.223 0.038 0.000 2.330 102 L HA 0.361 4.702 4.340 0.001 0.000 0.271 102 L C -0.270 176.680 176.870 0.133 0.000 1.013 102 L CA -0.980 53.862 54.840 0.004 0.000 0.816 102 L CB 1.561 43.555 42.059 -0.109 0.000 1.287 102 L HN -0.035 nan 8.230 nan 0.000 0.435 103 K N 0.578 121.139 120.400 0.268 0.000 2.385 103 K HA 0.578 4.898 4.320 0.001 0.000 0.248 103 K C -1.116 175.600 176.600 0.193 0.000 0.955 103 K CA -0.940 55.459 56.287 0.187 0.000 0.816 103 K CB 2.225 34.815 32.500 0.150 0.000 1.250 103 K HN 0.436 nan 8.250 nan 0.000 0.434 104 E N 0.031 120.299 120.200 0.112 0.000 2.366 104 E HA 0.252 4.602 4.350 0.001 0.000 0.266 104 E C 0.516 177.147 176.600 0.052 0.000 1.051 104 E CA 0.345 56.796 56.400 0.086 0.000 0.884 104 E CB 0.901 30.636 29.700 0.057 0.000 1.006 104 E HN 0.940 nan 8.360 nan 0.000 0.417 105 G N 1.990 110.808 108.800 0.031 0.000 2.241 105 G HA2 -0.309 3.652 3.960 0.001 0.000 0.244 105 G HA3 -0.309 3.652 3.960 0.001 0.000 0.244 105 G C 0.317 175.184 174.900 -0.056 0.000 0.998 105 G CA 0.501 45.598 45.100 -0.005 0.000 0.621 105 G HN 0.520 nan 8.290 nan 0.000 0.519 106 E N 1.238 121.383 120.200 -0.091 0.000 2.349 106 E HA 0.598 4.949 4.350 0.001 0.000 0.265 106 E C 0.355 176.679 176.600 -0.460 0.000 1.064 106 E CA -0.201 56.023 56.400 -0.293 0.000 0.886 106 E CB 0.357 29.823 29.700 -0.390 0.000 1.036 106 E HN 0.451 nan 8.360 nan 0.000 0.413 107 Q N 2.625 122.129 119.800 -0.494 0.000 2.314 107 Q HA 0.318 4.658 4.340 0.001 0.000 0.259 107 Q C -1.166 174.540 176.000 -0.490 0.000 0.951 107 Q CA -0.571 55.016 55.803 -0.360 0.000 0.909 107 Q CB 1.135 29.767 28.738 -0.176 0.000 1.236 107 Q HN 0.499 nan 8.270 nan 0.000 0.444 108 Y N 1.235 121.556 120.300 0.035 0.000 2.468 108 Y HA 0.550 5.100 4.550 0.000 0.000 0.342 108 Y C 0.012 175.949 175.900 0.061 0.000 1.021 108 Y CA -0.980 57.147 58.100 0.045 0.000 1.079 108 Y CB 1.489 39.978 38.460 0.050 0.000 1.226 108 Y HN 0.403 nan 8.280 nan 0.000 0.460 109 M N 3.743 123.488 119.600 0.242 0.000 2.457 109 M HA 0.397 4.878 4.480 0.001 0.000 0.300 109 M C -1.226 175.183 176.300 0.182 0.000 1.141 109 M CA -0.875 54.528 55.300 0.172 0.000 0.901 109 M CB 1.823 34.508 32.600 0.142 0.000 1.687 109 M HN 0.655 nan 8.290 nan 0.000 0.449 110 F N 1.860 121.804 119.950 -0.010 0.000 2.522 110 F HA 0.969 5.496 4.527 0.001 0.000 0.324 110 F C -1.174 174.543 175.800 -0.139 0.000 1.077 110 F CA -1.158 56.535 58.000 -0.512 0.000 0.944 110 F CB 1.204 39.755 39.000 -0.749 0.000 1.175 110 F HN 0.525 nan 8.300 nan 0.000 0.468 111 F N 0.487 120.389 119.950 -0.080 0.000 2.773 111 F HA 0.578 5.106 4.527 0.000 0.000 0.314 111 F C -1.535 174.444 175.800 0.299 0.000 1.160 111 F CA -1.934 56.156 58.000 0.151 0.000 0.920 111 F CB 0.406 39.411 39.000 0.009 0.000 1.323 111 F HN 0.850 nan 8.300 nan 0.000 0.457 112 C N 1.390 121.029 119.300 0.565 0.000 2.341 112 C HA 0.688 5.148 4.460 0.001 0.000 0.338 112 C C 1.211 176.466 174.990 0.442 0.000 1.257 112 C CA 0.590 59.892 59.018 0.473 0.000 1.883 112 C CB 0.681 28.670 27.740 0.416 0.000 2.334 112 C HN 1.049 nan 8.230 nan 0.000 0.524 113 T N 1.948 116.719 114.554 0.362 0.000 3.223 113 T HA 0.219 4.569 4.350 0.001 0.000 0.259 113 T C -0.075 174.658 174.700 0.054 0.000 1.015 113 T CA -0.234 62.019 62.100 0.254 0.000 0.908 113 T CB -0.471 68.549 68.868 0.254 0.000 1.054 113 T HN 0.600 nan 8.240 nan 0.000 0.567 114 F N 3.336 123.222 119.950 -0.107 0.000 2.456 114 F HA 0.415 4.942 4.527 0.001 0.000 0.358 114 F C -2.365 173.044 175.800 -0.652 0.000 1.095 114 F CA -2.729 54.954 58.000 -0.527 0.000 1.216 114 F CB 0.561 39.267 39.000 -0.491 0.000 1.125 114 F HN -0.038 nan 8.300 nan 0.000 0.549 115 P HA -0.052 nan 4.420 nan 0.000 0.247 115 P C 0.564 177.763 177.300 -0.169 0.000 1.115 115 P CA 2.188 64.944 63.100 -0.574 0.000 0.799 115 P CB -0.265 31.005 31.700 -0.717 0.000 0.721 116 G N 2.401 111.162 108.800 -0.064 0.000 2.284 116 G HA2 -0.373 3.587 3.960 0.001 0.000 0.261 116 G HA3 -0.373 3.587 3.960 0.001 0.000 0.261 116 G C 1.107 176.122 174.900 0.191 0.000 0.997 116 G CA 0.506 45.643 45.100 0.062 0.000 0.621 116 G HN 0.654 nan 8.290 nan 0.000 0.534 117 H N 1.096 120.222 119.070 0.094 0.000 2.421 117 H HA -0.058 4.498 4.556 0.001 0.000 0.298 117 H C 2.946 178.292 175.328 0.029 0.000 1.087 117 H CA 1.447 57.537 56.048 0.071 0.000 1.330 117 H CB 0.072 29.914 29.762 0.135 0.000 1.388 117 H HN 0.677 nan 8.280 nan 0.000 0.526 118 S N 0.882 116.690 115.700 0.180 0.000 2.465 118 S HA -0.141 4.330 4.470 0.001 0.000 0.241 118 S C 2.297 176.915 174.600 0.031 0.000 1.000 118 S CA 0.616 58.883 58.200 0.112 0.000 0.964 118 S CB -0.217 63.008 63.200 0.041 0.000 0.763 118 S HN 0.457 nan 8.310 nan 0.000 0.512 119 A N 1.609 124.444 122.820 0.024 0.000 1.940 119 A HA 0.138 4.458 4.320 0.001 0.000 0.219 119 A C 2.253 179.829 177.584 -0.013 0.000 1.176 119 A CA 1.526 53.561 52.037 -0.004 0.000 0.631 119 A CB -0.484 18.518 19.000 0.004 0.000 0.814 119 A HN 0.592 nan 8.150 nan 0.000 0.446 120 L N -2.242 118.969 121.223 -0.020 0.000 2.547 120 L HA 0.251 4.592 4.340 0.001 0.000 0.218 120 L C 0.652 177.490 176.870 -0.052 0.000 1.048 120 L CA -0.019 54.794 54.840 -0.045 0.000 0.859 120 L CB -0.069 41.944 42.059 -0.077 0.000 1.128 120 L HN 0.251 nan 8.230 nan 0.000 0.483 121 M N 2.789 122.335 119.600 -0.090 0.000 2.725 121 M HA 0.199 4.680 4.480 0.001 0.000 0.322 121 M C -0.549 175.877 176.300 0.210 0.000 1.393 121 M CA 0.503 55.713 55.300 -0.150 0.000 1.452 121 M CB -0.253 31.996 32.600 -0.585 0.000 1.242 121 M HN 0.121 nan 8.290 nan 0.000 0.487 122 K N 0.739 121.258 120.400 0.198 0.000 2.607 122 K HA 0.919 5.239 4.320 0.001 0.000 0.287 122 K C -0.995 175.362 176.600 -0.405 0.000 0.996 122 K CA -1.167 55.099 56.287 -0.034 0.000 0.876 122 K CB 1.769 34.261 32.500 -0.013 0.000 1.496 122 K HN 0.448 nan 8.250 nan 0.000 0.415 123 G N 0.066 108.274 108.800 -0.987 0.000 2.550 123 G HA2 0.512 4.472 3.960 0.001 0.000 0.293 123 G HA3 0.512 4.472 3.960 0.001 0.000 0.293 123 G C -1.350 173.219 174.900 -0.550 0.000 1.402 123 G CA -0.407 44.184 45.100 -0.848 0.000 0.784 123 G HN 0.845 nan 8.290 nan 0.000 0.482 124 T N -1.849 112.677 114.554 -0.048 0.000 2.929 124 T HA 0.750 5.101 4.350 0.001 0.000 0.284 124 T C -0.479 174.430 174.700 0.348 0.000 1.014 124 T CA -0.658 61.517 62.100 0.125 0.000 1.051 124 T CB 1.884 70.810 68.868 0.096 0.000 1.028 124 T HN 0.901 nan 8.240 nan 0.000 0.485 125 L N 1.679 123.097 121.223 0.324 0.000 2.409 125 L HA 0.682 5.023 4.340 0.001 0.000 0.272 125 L C -1.000 176.028 176.870 0.263 0.000 0.980 125 L CA -0.274 54.749 54.840 0.305 0.000 0.826 125 L CB 2.148 44.402 42.059 0.324 0.000 1.268 125 L HN 0.976 nan 8.230 nan 0.000 0.407 126 T N 4.553 119.207 114.554 0.167 0.000 2.893 126 T HA 0.432 4.782 4.350 0.001 0.000 0.293 126 T C -1.052 173.704 174.700 0.093 0.000 1.027 126 T CA -0.454 61.744 62.100 0.164 0.000 0.988 126 T CB 1.951 70.884 68.868 0.108 0.000 1.043 126 T HN 0.428 nan 8.240 nan 0.000 0.461 127 L N 3.348 124.646 121.223 0.126 0.000 2.270 127 L HA 0.529 4.869 4.340 0.001 0.000 0.286 127 L C -0.169 176.734 176.870 0.055 0.000 1.059 127 L CA 0.238 55.116 54.840 0.065 0.000 0.839 127 L CB -0.351 41.768 42.059 0.099 0.000 1.221 127 L HN 0.475 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.418 120.400 0.030 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.304 56.287 0.029 0.000 0.838 128 K CB 0.000 32.517 32.500 0.028 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543