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 2zky_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 T N 1.026 115.617 114.554 0.061 0.000 2.930 2 T HA 0.560 4.910 4.350 -0.000 0.000 0.306 2 T C -0.265 174.488 174.700 0.089 0.000 1.045 2 T CA 0.160 62.297 62.100 0.061 0.000 1.134 2 T CB 0.649 69.544 68.868 0.045 0.000 0.961 2 T HN 0.492 nan 8.240 nan 0.000 0.545 3 K N 0.992 121.443 120.400 0.084 0.000 2.426 3 K HA 0.753 5.073 4.320 -0.000 0.000 0.251 3 K C -0.867 175.783 176.600 0.083 0.000 0.941 3 K CA -1.150 55.206 56.287 0.115 0.000 0.808 3 K CB 2.635 35.206 32.500 0.119 0.000 1.265 3 K HN 0.842 nan 8.250 nan 0.000 0.432 4 A N 1.062 123.954 122.820 0.119 0.000 2.527 4 A HA 0.843 5.162 4.320 -0.000 0.000 0.293 4 A C -1.593 176.089 177.584 0.163 0.000 1.117 4 A CA -0.751 51.324 52.037 0.063 0.000 0.723 4 A CB 2.067 21.007 19.000 -0.100 0.000 1.313 4 A HN 0.410 nan 8.150 nan 0.000 0.411 5 V N -0.730 119.246 119.914 0.102 0.000 3.147 5 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 5 V C -1.491 174.659 176.094 0.093 0.000 1.209 5 V CA -0.211 62.159 62.300 0.117 0.000 1.023 5 V CB 1.848 33.680 31.823 0.016 0.000 1.059 5 V HN 1.835 nan 8.190 nan 0.000 0.435 6 C N 4.795 124.160 119.300 0.109 0.000 2.701 6 C HA 0.792 5.252 4.460 -0.000 0.000 0.336 6 C C -1.104 173.903 174.990 0.030 0.000 1.123 6 C CA -0.285 58.775 59.018 0.070 0.000 1.326 6 C CB 0.927 28.751 27.740 0.140 0.000 1.833 6 C HN 0.858 nan 8.230 nan 0.000 0.473 7 V N 7.094 127.011 119.914 0.005 0.000 2.370 7 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 7 V C 0.021 176.110 176.094 -0.008 0.000 1.023 7 V CA -0.271 62.026 62.300 -0.006 0.000 0.857 7 V CB 1.316 33.132 31.823 -0.012 0.000 0.985 7 V HN 0.757 nan 8.190 nan 0.000 0.443 8 L N 5.839 127.059 121.223 -0.006 0.000 2.292 8 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 8 L C 0.105 176.963 176.870 -0.021 0.000 1.065 8 L CA -0.192 54.642 54.840 -0.011 0.000 0.806 8 L CB 1.055 43.117 42.059 0.005 0.000 1.175 8 L HN 0.603 nan 8.230 nan 0.000 0.431 9 K N 1.283 121.666 120.400 -0.029 0.000 2.533 9 K HA 0.835 5.155 4.320 -0.000 0.000 0.272 9 K C -0.532 176.046 176.600 -0.037 0.000 0.985 9 K CA -0.763 55.506 56.287 -0.030 0.000 0.876 9 K CB 2.742 35.227 32.500 -0.025 0.000 1.452 9 K HN 0.711 nan 8.250 nan 0.000 0.439 10 G N -0.376 108.404 108.800 -0.034 0.000 2.650 10 G HA2 0.120 4.080 3.960 -0.000 0.000 0.310 10 G HA3 0.120 4.080 3.960 -0.000 0.000 0.310 10 G C -0.722 174.162 174.900 -0.026 0.000 1.270 10 G CA -0.389 44.689 45.100 -0.036 0.000 0.810 10 G HN 0.528 nan 8.290 nan 0.000 0.493 11 D N -0.246 120.140 120.400 -0.023 0.000 2.249 11 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 11 D C 1.625 177.917 176.300 -0.013 0.000 0.962 11 D CA 1.066 55.056 54.000 -0.016 0.000 0.860 11 D CB 0.403 41.196 40.800 -0.012 0.000 0.955 11 D HN 0.410 nan 8.370 nan 0.000 0.505 12 G N 1.190 109.980 108.800 -0.015 0.000 2.509 12 G HA2 0.201 4.161 3.960 -0.000 0.000 0.269 12 G HA3 0.201 4.161 3.960 -0.000 0.000 0.269 12 G C -1.595 173.295 174.900 -0.017 0.000 1.416 12 G CA -0.472 44.620 45.100 -0.013 0.000 1.052 12 G HN -0.058 nan 8.290 nan 0.000 0.542 13 P HA 0.095 nan 4.420 nan 0.000 0.249 13 P C 0.142 177.426 177.300 -0.026 0.000 1.229 13 P CA -0.059 63.030 63.100 -0.017 0.000 0.788 13 P CB 0.188 31.880 31.700 -0.012 0.000 1.072 14 V N 2.916 122.809 119.914 -0.036 0.000 2.479 14 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 14 V C 0.591 176.661 176.094 -0.039 0.000 1.031 14 V CA 0.480 62.750 62.300 -0.049 0.000 1.038 14 V CB -0.224 31.556 31.823 -0.071 0.000 0.981 14 V HN 0.330 nan 8.190 nan 0.000 0.478 15 Q N 4.031 123.810 119.800 -0.035 0.000 2.391 15 Q HA 0.833 5.173 4.340 -0.000 0.000 0.279 15 Q C -0.547 175.439 176.000 -0.024 0.000 1.028 15 Q CA -0.835 54.952 55.803 -0.026 0.000 0.836 15 Q CB 2.727 31.452 28.738 -0.022 0.000 1.414 15 Q HN 0.773 nan 8.270 nan 0.000 0.397 16 G N 0.905 109.694 108.800 -0.019 0.000 2.441 16 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 16 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 16 G C -1.757 173.131 174.900 -0.021 0.000 1.393 16 G CA -0.859 44.229 45.100 -0.020 0.000 0.796 16 G HN 0.558 nan 8.290 nan 0.000 0.494 17 I N 0.899 121.447 120.570 -0.038 0.000 2.466 17 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 17 I C -0.826 175.221 176.117 -0.117 0.000 1.026 17 I CA -0.826 60.438 61.300 -0.060 0.000 1.078 17 I CB 1.924 39.885 38.000 -0.066 0.000 1.249 17 I HN 0.154 nan 8.210 nan 0.000 0.429 18 I N 5.602 126.100 120.570 -0.119 0.000 2.433 18 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 18 I C -0.299 175.568 176.117 -0.415 0.000 1.001 18 I CA -0.558 60.586 61.300 -0.259 0.000 1.119 18 I CB 1.770 39.702 38.000 -0.113 0.000 1.289 18 I HN 0.554 nan 8.210 nan 0.000 0.438 19 N N 5.494 123.687 118.700 -0.846 0.000 2.472 19 N HA 0.616 5.356 4.740 -0.000 0.000 0.289 19 N C -1.286 173.594 175.510 -1.050 0.000 1.156 19 N CA -0.246 52.230 53.050 -0.957 0.000 0.940 19 N CB 2.272 39.748 38.487 -1.684 0.000 1.200 19 N HN 0.253 nan 8.380 nan 0.000 0.511 20 F N 0.032 119.781 119.950 -0.334 0.000 2.569 20 F HA 0.360 4.887 4.527 -0.000 0.000 0.312 20 F C 0.271 176.125 175.800 0.090 0.000 1.109 20 F CA -0.736 57.232 58.000 -0.054 0.000 0.919 20 F CB 2.293 41.277 39.000 -0.026 0.000 1.211 20 F HN 0.335 nan 8.300 nan 0.000 0.446 21 E N 2.287 122.721 120.200 0.390 0.000 2.343 21 E HA 0.411 4.761 4.350 -0.000 0.000 0.278 21 E C -1.843 174.902 176.600 0.242 0.000 0.910 21 E CA -0.716 55.881 56.400 0.328 0.000 0.757 21 E CB 2.370 32.319 29.700 0.417 0.000 1.218 21 E HN 0.698 nan 8.360 nan 0.000 0.435 22 Q N 4.430 124.333 119.800 0.173 0.000 2.406 22 Q HA 0.208 4.548 4.340 -0.000 0.000 0.244 22 Q C -0.308 175.749 176.000 0.095 0.000 0.884 22 Q CA -0.665 55.217 55.803 0.131 0.000 0.813 22 Q CB 0.921 29.735 28.738 0.127 0.000 1.368 22 Q HN 0.463 nan 8.270 nan 0.000 0.439 23 K N 1.202 121.649 120.400 0.079 0.000 2.001 23 K HA 0.029 4.349 4.320 -0.000 0.000 0.208 23 K C 0.172 176.801 176.600 0.049 0.000 1.048 23 K CA 1.194 57.516 56.287 0.058 0.000 0.932 23 K CB 0.221 32.748 32.500 0.044 0.000 0.715 23 K HN 0.546 nan 8.250 nan 0.000 0.437 24 E N 0.589 120.818 120.200 0.048 0.000 2.231 24 E HA 0.077 4.427 4.350 -0.000 0.000 0.277 24 E C 0.836 177.462 176.600 0.044 0.000 0.999 24 E CA -0.142 56.282 56.400 0.040 0.000 0.827 24 E CB 1.895 31.616 29.700 0.034 0.000 1.101 24 E HN -0.022 nan 8.360 nan 0.000 0.393 25 S N 2.913 118.634 115.700 0.035 0.000 2.378 25 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 25 S C 0.885 175.507 174.600 0.036 0.000 1.052 25 S CA 1.541 59.760 58.200 0.033 0.000 1.084 25 S CB 0.016 63.230 63.200 0.022 0.000 0.950 25 S HN 0.418 nan 8.310 nan 0.000 0.440 26 N N 1.329 120.048 118.700 0.032 0.000 2.546 26 N HA 0.307 5.047 4.740 -0.000 0.000 0.286 26 N C -0.014 175.523 175.510 0.045 0.000 1.259 26 N CA 0.223 53.294 53.050 0.034 0.000 0.939 26 N CB 0.745 39.243 38.487 0.019 0.000 1.243 26 N HN 0.444 nan 8.380 nan 0.000 0.511 27 G N 0.548 109.381 108.800 0.054 0.000 2.613 27 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 27 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 27 G C -2.813 172.132 174.900 0.076 0.000 1.312 27 G CA -1.153 43.982 45.100 0.058 0.000 1.036 27 G HN -0.044 nan 8.290 nan 0.000 0.513 28 P HA 0.355 nan 4.420 nan 0.000 0.278 28 P C -0.617 176.752 177.300 0.115 0.000 1.238 28 P CA -0.425 62.729 63.100 0.091 0.000 0.794 28 P CB 1.546 33.290 31.700 0.073 0.000 0.955 29 V N 3.421 123.423 119.914 0.146 0.000 2.394 29 V HA 0.255 4.375 4.120 -0.000 0.000 0.282 29 V C 0.518 176.734 176.094 0.203 0.000 1.031 29 V CA -0.544 61.874 62.300 0.196 0.000 0.881 29 V CB 0.994 32.968 31.823 0.251 0.000 0.982 29 V HN 0.454 nan 8.190 nan 0.000 0.451 30 K N 4.134 124.672 120.400 0.230 0.000 2.258 30 K HA 0.559 4.879 4.320 -0.000 0.000 0.284 30 K C -1.235 175.559 176.600 0.324 0.000 1.051 30 K CA -0.346 56.092 56.287 0.251 0.000 0.923 30 K CB 1.274 33.906 32.500 0.220 0.000 1.046 30 K HN 0.511 nan 8.250 nan 0.000 0.474 31 V N 6.143 126.185 119.914 0.214 0.000 2.378 31 V HA 0.520 4.640 4.120 -0.000 0.000 0.288 31 V C -0.989 175.177 176.094 0.121 0.000 1.016 31 V CA -0.611 61.660 62.300 -0.048 0.000 0.840 31 V CB 0.364 32.135 31.823 -0.088 0.000 0.994 31 V HN 0.945 nan 8.190 nan 0.000 0.431 32 W N 3.744 124.911 121.300 -0.222 0.000 3.137 32 W HA 0.934 5.594 4.660 -0.000 0.000 0.324 32 W C -0.170 176.272 176.519 -0.129 0.000 1.253 32 W CA -0.112 57.149 57.345 -0.141 0.000 1.183 32 W CB 1.259 30.663 29.460 -0.092 0.000 1.424 32 W HN 0.974 nan 8.180 nan 0.000 0.566 33 G N 0.393 109.155 108.800 -0.064 0.000 2.367 33 G HA2 0.459 4.419 3.960 -0.000 0.000 0.272 33 G HA3 0.459 4.419 3.960 -0.000 0.000 0.272 33 G C -1.637 173.243 174.900 -0.032 0.000 1.271 33 G CA -0.193 44.825 45.100 -0.136 0.000 0.893 33 G HN 1.208 nan 8.290 nan 0.000 0.485 34 S N -1.121 114.550 115.700 -0.049 0.000 2.546 34 S HA 0.802 5.272 4.470 -0.000 0.000 0.274 34 S C -1.280 173.294 174.600 -0.043 0.000 1.121 34 S CA -0.705 57.474 58.200 -0.035 0.000 0.887 34 S CB 1.245 64.439 63.200 -0.010 0.000 1.094 34 S HN 0.800 nan 8.310 nan 0.000 0.474 35 I N 3.946 124.487 120.570 -0.048 0.000 2.499 35 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 35 I C -0.335 175.755 176.117 -0.045 0.000 1.048 35 I CA -0.801 60.472 61.300 -0.046 0.000 1.062 35 I CB 2.145 40.110 38.000 -0.058 0.000 1.238 35 I HN 0.681 nan 8.210 nan 0.000 0.426 36 K N 3.118 123.496 120.400 -0.038 0.000 2.280 36 K HA 0.822 5.142 4.320 -0.000 0.000 0.234 36 K C 0.745 177.321 176.600 -0.040 0.000 1.028 36 K CA -0.293 55.974 56.287 -0.032 0.000 0.882 36 K CB 1.656 34.143 32.500 -0.021 0.000 1.194 36 K HN 0.702 nan 8.250 nan 0.000 0.458 37 G N -0.050 108.731 108.800 -0.030 0.000 2.162 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 37 G C -0.180 174.694 174.900 -0.044 0.000 0.976 37 G CA 0.347 45.429 45.100 -0.030 0.000 0.655 37 G HN 0.376 nan 8.290 nan 0.000 0.533 38 L N 1.446 122.632 121.223 -0.063 0.000 2.399 38 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 38 L C 1.469 178.352 176.870 0.023 0.000 1.114 38 L CA -0.184 54.594 54.840 -0.103 0.000 0.804 38 L CB 1.138 43.065 42.059 -0.219 0.000 1.146 38 L HN 0.342 nan 8.230 nan 0.000 0.451 39 T N -1.150 113.473 114.554 0.116 0.000 2.884 39 T HA 0.166 4.516 4.350 -0.000 0.000 0.298 39 T C 0.061 174.901 174.700 0.234 0.000 0.998 39 T CA -0.962 61.237 62.100 0.164 0.000 1.124 39 T CB 0.570 69.540 68.868 0.170 0.000 0.931 39 T HN 0.654 nan 8.240 nan 0.000 0.531 40 E N 1.970 122.239 120.200 0.115 0.000 2.481 40 E HA 0.389 4.739 4.350 -0.000 0.000 0.263 40 E C 0.691 177.322 176.600 0.051 0.000 0.992 40 E CA -0.450 55.999 56.400 0.083 0.000 0.938 40 E CB -0.321 29.403 29.700 0.040 0.000 0.933 40 E HN 1.271 nan 8.360 nan 0.000 0.453 41 G N 1.083 109.894 108.800 0.019 0.000 2.343 41 G HA2 0.021 3.981 3.960 -0.000 0.000 0.562 41 G HA3 0.021 3.981 3.960 -0.000 0.000 0.562 41 G C -1.217 173.602 174.900 -0.134 0.000 1.269 41 G CA -0.694 44.362 45.100 -0.072 0.000 1.011 41 G HN 0.415 nan 8.290 nan 0.000 0.498 42 L N 1.597 122.707 121.223 -0.189 0.000 2.371 42 L HA 0.608 4.948 4.340 -0.000 0.000 0.272 42 L C 0.520 177.185 176.870 -0.342 0.000 1.124 42 L CA -0.094 54.651 54.840 -0.158 0.000 0.816 42 L CB 0.986 42.999 42.059 -0.076 0.000 1.129 42 L HN 0.603 nan 8.230 nan 0.000 0.448 43 H N 0.992 120.083 119.070 0.034 0.000 2.771 43 H HA 0.378 4.934 4.556 -0.000 0.000 0.361 43 H C -0.018 175.371 175.328 0.102 0.000 1.108 43 H CA -0.746 55.349 56.048 0.078 0.000 1.201 43 H CB 1.932 31.733 29.762 0.065 0.000 1.681 43 H HN 0.729 nan 8.280 nan 0.000 0.534 44 G N 1.425 110.395 108.800 0.283 0.000 2.432 44 G HA2 0.202 4.162 3.960 -0.000 0.000 0.239 44 G HA3 0.202 4.162 3.960 -0.000 0.000 0.239 44 G C -1.011 173.944 174.900 0.093 0.000 1.291 44 G CA 0.123 45.325 45.100 0.169 0.000 0.863 44 G HN 0.349 nan 8.290 nan 0.000 0.560 45 F N 2.285 121.879 119.950 -0.593 0.000 2.612 45 F HA 0.505 5.032 4.527 -0.000 0.000 0.332 45 F C -0.544 174.888 175.800 -0.612 0.000 1.167 45 F CA -0.941 56.826 58.000 -0.388 0.000 0.970 45 F CB 1.361 40.274 39.000 -0.145 0.000 1.234 45 F HN 0.630 nan 8.300 nan 0.000 0.453 46 H N 2.638 121.664 119.070 -0.073 0.000 3.012 46 H HA 0.592 5.148 4.556 -0.000 0.000 0.367 46 H C -1.308 173.971 175.328 -0.082 0.000 1.211 46 H CA -1.242 54.718 56.048 -0.146 0.000 1.139 46 H CB 1.832 31.363 29.762 -0.385 0.000 1.838 46 H HN 0.208 nan 8.280 nan 0.000 0.550 47 V N 3.327 123.271 119.914 0.050 0.000 2.385 47 V HA 0.102 4.222 4.120 -0.000 0.000 0.269 47 V C 0.290 176.451 176.094 0.112 0.000 1.043 47 V CA -0.249 62.081 62.300 0.050 0.000 0.906 47 V CB -0.149 31.692 31.823 0.029 0.000 0.995 47 V HN 0.740 nan 8.190 nan 0.000 0.467 48 H N 2.702 121.767 119.070 -0.009 0.000 2.509 48 H HA 0.212 4.768 4.556 -0.000 0.000 0.359 48 H C 0.941 176.197 175.328 -0.120 0.000 1.253 48 H CA -0.408 55.647 56.048 0.010 0.000 1.373 48 H CB 1.851 31.637 29.762 0.039 0.000 1.555 48 H HN 0.687 nan 8.280 nan 0.000 0.586 49 E N 0.943 121.074 120.200 -0.115 0.000 2.051 49 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 49 E C -0.448 175.774 176.600 -0.629 0.000 0.991 49 E CA 1.101 57.219 56.400 -0.471 0.000 0.799 49 E CB 0.225 29.424 29.700 -0.836 0.000 0.748 49 E HN 0.224 nan 8.360 nan 0.000 0.449 50 F N -0.606 119.348 119.950 0.007 0.000 2.436 50 F HA 0.403 4.930 4.527 -0.000 0.000 0.340 50 F C 0.862 176.633 175.800 -0.048 0.000 1.113 50 F CA -0.899 57.082 58.000 -0.032 0.000 1.022 50 F CB 1.756 40.750 39.000 -0.009 0.000 1.128 50 F HN -0.140 nan 8.300 nan 0.000 0.466 51 G N 1.564 110.437 108.800 0.120 0.000 3.401 51 G HA2 0.146 4.106 3.960 -0.000 0.000 0.251 51 G HA3 0.146 4.106 3.960 -0.000 0.000 0.251 51 G C -0.809 174.117 174.900 0.044 0.000 0.960 51 G CA -0.111 45.007 45.100 0.030 0.000 1.900 51 G HN 0.511 nan 8.290 nan 0.000 0.645 52 D N 0.196 120.642 120.400 0.075 0.000 2.462 52 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 52 D C 0.161 176.473 176.300 0.021 0.000 1.122 52 D CA -0.630 53.393 54.000 0.038 0.000 0.864 52 D CB 0.496 41.319 40.800 0.040 0.000 1.098 52 D HN 0.217 nan 8.370 nan 0.000 0.541 53 N N 2.009 120.707 118.700 -0.003 0.000 2.328 53 N HA 0.010 4.750 4.740 -0.000 0.000 0.247 53 N C 1.195 176.696 175.510 -0.015 0.000 1.165 53 N CA -0.006 53.036 53.050 -0.013 0.000 0.873 53 N CB 0.829 39.302 38.487 -0.023 0.000 1.125 53 N HN 0.422 nan 8.380 nan 0.000 0.513 54 T N -2.013 112.533 114.554 -0.014 0.000 2.788 54 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 54 T C 1.279 175.971 174.700 -0.014 0.000 1.044 54 T CA 0.685 62.775 62.100 -0.016 0.000 1.139 54 T CB -0.008 68.847 68.868 -0.021 0.000 0.867 54 T HN 0.119 nan 8.240 nan 0.000 0.454 55 A N 1.077 123.890 122.820 -0.011 0.000 3.257 55 A HA 0.731 5.050 4.320 -0.000 0.000 0.308 55 A C 1.166 178.744 177.584 -0.011 0.000 1.175 55 A CA -0.116 51.916 52.037 -0.009 0.000 1.018 55 A CB -0.931 18.066 19.000 -0.004 0.000 1.088 55 A HN 1.121 nan 8.150 nan 0.000 0.567 56 G N -0.507 108.283 108.800 -0.017 0.000 2.575 56 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.267 56 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.267 56 G C 0.996 175.876 174.900 -0.034 0.000 1.264 56 G CA 0.050 45.135 45.100 -0.024 0.000 0.935 56 G HN 0.943 nan 8.290 nan 0.000 0.568 57 c N 0.412 118.981 118.600 -0.052 0.000 2.481 57 c HA 0.143 4.713 4.570 -0.000 0.000 0.275 57 c C 3.101 177.151 174.090 -0.067 0.000 1.419 57 c CA 1.611 57.889 56.329 -0.085 0.000 1.773 57 c CB -1.605 40.823 42.510 -0.136 0.000 1.862 57 c HN 0.865 nan 8.230 nan 0.000 0.530 58 T N 1.897 116.434 114.554 -0.029 0.000 2.699 58 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 58 T C 1.786 176.504 174.700 0.031 0.000 1.036 58 T CA 2.133 64.236 62.100 0.004 0.000 1.147 58 T CB -0.464 68.412 68.868 0.012 0.000 0.862 58 T HN 0.758 nan 8.240 nan 0.000 0.446 59 S N 1.346 117.062 115.700 0.027 0.000 2.603 59 S HA 0.345 4.815 4.470 -0.000 0.000 0.229 59 S C 2.009 176.680 174.600 0.118 0.000 0.972 59 S CA 0.329 58.564 58.200 0.058 0.000 0.935 59 S CB -0.353 62.862 63.200 0.025 0.000 0.769 59 S HN 0.535 nan 8.310 nan 0.000 0.536 60 A N 1.300 124.172 122.820 0.087 0.000 2.167 60 A HA 0.524 4.844 4.320 -0.000 0.000 0.214 60 A C 1.563 179.277 177.584 0.216 0.000 1.151 60 A CA 0.566 52.672 52.037 0.115 0.000 0.735 60 A CB -1.125 17.850 19.000 -0.043 0.000 0.802 60 A HN 1.343 nan 8.150 nan 0.000 0.467 61 G N -0.725 108.221 108.800 0.244 0.000 2.584 61 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.229 61 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.229 61 G C -2.720 172.338 174.900 0.264 0.000 1.320 61 G CA -0.185 45.062 45.100 0.244 0.000 0.891 61 G HN 0.521 nan 8.290 nan 0.000 0.573 62 P HA 0.359 nan 4.420 nan 0.000 0.287 62 P C -0.237 176.977 177.300 -0.143 0.000 1.296 62 P CA -0.629 62.465 63.100 -0.010 0.000 0.811 62 P CB 0.506 32.127 31.700 -0.133 0.000 1.211 63 H N -0.666 118.100 119.070 -0.508 0.000 3.038 63 H HA -0.025 4.531 4.556 -0.000 0.000 0.338 63 H C 0.159 175.315 175.328 -0.286 0.000 1.041 63 H CA -0.384 55.356 56.048 -0.514 0.000 1.394 63 H CB -0.069 29.487 29.762 -0.342 0.000 1.357 63 H HN 0.362 nan 8.280 nan 0.000 0.600 64 F N 3.397 123.231 119.950 -0.193 0.000 2.571 64 F HA -0.104 4.423 4.527 -0.000 0.000 0.390 64 F C 0.426 176.104 175.800 -0.204 0.000 1.043 64 F CA -0.214 57.667 58.000 -0.199 0.000 1.164 64 F CB 0.142 39.057 39.000 -0.141 0.000 1.049 64 F HN 0.526 nan 8.300 nan 0.000 0.552 65 N N 8.240 126.691 118.700 -0.415 0.000 2.723 65 N HA 0.269 5.009 4.740 -0.000 0.000 0.290 65 N C -2.102 173.143 175.510 -0.442 0.000 1.882 65 N CA -1.792 50.968 53.050 -0.484 0.000 0.851 65 N CB 0.434 38.620 38.487 -0.501 0.000 1.234 65 N HN 0.288 nan 8.380 nan 0.000 0.491 66 P HA 0.018 nan 4.420 nan 0.000 0.251 66 P C 0.138 177.332 177.300 -0.178 0.000 1.251 66 P CA 0.613 63.483 63.100 -0.384 0.000 0.763 66 P CB 0.251 31.660 31.700 -0.484 0.000 1.067 67 L N -2.006 119.116 121.223 -0.168 0.000 3.259 67 L HA 0.183 4.523 4.340 -0.000 0.000 0.292 67 L C 0.398 177.238 176.870 -0.050 0.000 1.219 67 L CA -0.136 54.662 54.840 -0.070 0.000 1.035 67 L CB -0.088 41.943 42.059 -0.047 0.000 1.424 67 L HN -0.252 nan 8.230 nan 0.000 0.603 68 S N 0.883 116.541 115.700 -0.071 0.000 3.641 68 S HA -0.180 4.290 4.470 -0.000 0.000 0.346 68 S C 0.593 175.194 174.600 0.001 0.000 1.074 68 S CA 0.833 59.009 58.200 -0.041 0.000 1.026 68 S CB -1.273 61.911 63.200 -0.027 0.000 0.908 68 S HN 0.482 nan 8.310 nan 0.000 0.479 69 R N 0.638 121.159 120.500 0.034 0.000 2.606 69 R HA 0.489 4.829 4.340 -0.000 0.000 0.249 69 R C 0.440 176.820 176.300 0.134 0.000 1.127 69 R CA -0.899 55.236 56.100 0.059 0.000 1.133 69 R CB 0.521 30.838 30.300 0.028 0.000 1.243 69 R HN 0.070 nan 8.270 nan 0.000 0.558 70 K N 0.999 121.422 120.400 0.039 0.000 2.102 70 K HA 0.100 4.420 4.320 -0.000 0.000 0.244 70 K C -0.039 176.384 176.600 -0.294 0.000 1.021 70 K CA -0.451 55.829 56.287 -0.010 0.000 0.913 70 K CB 0.506 32.985 32.500 -0.035 0.000 1.062 70 K HN 0.484 nan 8.250 nan 0.000 0.485 71 H N -0.826 117.930 119.070 -0.523 0.000 2.652 71 H HA 0.371 4.927 4.556 -0.000 0.000 0.349 71 H C 0.064 175.185 175.328 -0.345 0.000 1.099 71 H CA 0.839 56.414 56.048 -0.788 0.000 1.417 71 H CB 0.718 30.220 29.762 -0.434 0.000 1.457 71 H HN 0.702 nan 8.280 nan 0.000 0.568 72 G N 1.501 109.712 108.800 -0.981 0.000 2.731 72 G HA2 0.485 4.445 3.960 -0.000 0.000 0.309 72 G HA3 0.485 4.445 3.960 -0.000 0.000 0.309 72 G C -0.658 173.930 174.900 -0.520 0.000 1.273 72 G CA -0.472 44.255 45.100 -0.621 0.000 0.798 72 G HN 0.876 nan 8.290 nan 0.000 0.509 73 G N -0.426 108.229 108.800 -0.243 0.000 2.410 73 G HA2 0.595 4.555 3.960 -0.000 0.000 0.330 73 G HA3 0.595 4.555 3.960 -0.000 0.000 0.330 73 G C -0.881 173.982 174.900 -0.062 0.000 1.142 73 G CA -0.994 44.037 45.100 -0.114 0.000 0.902 73 G HN 0.325 nan 8.290 nan 0.000 0.491 74 P HA -0.205 nan 4.420 nan 0.000 0.218 74 P C 1.162 178.465 177.300 0.005 0.000 1.150 74 P CA 1.397 64.509 63.100 0.021 0.000 0.841 74 P CB 0.343 32.076 31.700 0.056 0.000 0.784 75 K N -1.076 119.321 120.400 -0.005 0.000 2.228 75 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 75 K C 0.553 177.141 176.600 -0.020 0.000 1.051 75 K CA 0.159 56.442 56.287 -0.006 0.000 0.960 75 K CB -0.281 32.216 32.500 -0.005 0.000 0.743 75 K HN 0.185 nan 8.250 nan 0.000 0.458 76 D N 1.315 121.690 120.400 -0.041 0.000 2.423 76 D HA -0.075 4.565 4.640 -0.000 0.000 0.238 76 D C 1.039 177.313 176.300 -0.044 0.000 1.142 76 D CA 0.374 54.342 54.000 -0.053 0.000 0.884 76 D CB 1.139 41.884 40.800 -0.091 0.000 1.199 76 D HN 0.059 nan 8.370 nan 0.000 0.438 77 E N 1.188 121.367 120.200 -0.036 0.000 2.112 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 77 E C 0.191 176.770 176.600 -0.035 0.000 0.979 77 E CA 0.854 57.239 56.400 -0.026 0.000 0.814 77 E CB 0.130 29.820 29.700 -0.018 0.000 0.762 77 E HN 0.320 nan 8.360 nan 0.000 0.460 78 E N 0.766 120.935 120.200 -0.050 0.000 1.963 78 E HA 0.254 4.604 4.350 -0.000 0.000 0.274 78 E C -1.053 175.485 176.600 -0.104 0.000 1.061 78 E CA -0.358 56.006 56.400 -0.060 0.000 0.847 78 E CB -0.003 29.663 29.700 -0.056 0.000 1.083 78 E HN 0.240 nan 8.360 nan 0.000 0.402 79 R N 1.417 121.859 120.500 -0.095 0.000 2.712 79 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 79 R C -1.075 175.196 176.300 -0.048 0.000 1.032 79 R CA -0.768 55.240 56.100 -0.153 0.000 0.874 79 R CB 0.195 30.402 30.300 -0.156 0.000 1.256 79 R HN 0.364 nan 8.270 nan 0.000 0.468 80 H N -0.017 119.032 119.070 -0.036 0.000 2.771 80 H HA 0.076 4.632 4.556 -0.000 0.000 0.364 80 H C 0.739 175.997 175.328 -0.117 0.000 1.133 80 H CA -0.282 55.726 56.048 -0.066 0.000 1.423 80 H CB 1.185 30.971 29.762 0.040 0.000 1.425 80 H HN 0.273 nan 8.280 nan 0.000 0.606 81 V N 2.464 122.299 119.914 -0.132 0.000 2.594 81 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 81 V C 2.104 178.199 176.094 0.002 0.000 1.069 81 V CA 2.239 64.408 62.300 -0.219 0.000 1.082 81 V CB -0.436 31.026 31.823 -0.602 0.000 0.680 81 V HN 1.036 nan 8.190 nan 0.000 0.469 82 G N -0.782 108.072 108.800 0.091 0.000 3.233 82 G HA2 0.022 3.982 3.960 -0.000 0.000 0.227 82 G HA3 0.022 3.982 3.960 -0.000 0.000 0.227 82 G C -0.116 174.862 174.900 0.130 0.000 1.175 82 G CA -0.244 44.943 45.100 0.146 0.000 0.781 82 G HN 0.415 nan 8.290 nan 0.000 0.542 83 D N 0.885 121.381 120.400 0.160 0.000 2.336 83 D HA 0.245 4.885 4.640 -0.000 0.000 0.249 83 D C 0.879 177.281 176.300 0.171 0.000 1.213 83 D CA 0.007 54.137 54.000 0.217 0.000 0.870 83 D CB 1.615 42.499 40.800 0.140 0.000 1.076 83 D HN 0.084 nan 8.370 nan 0.000 0.483 84 L N 1.649 122.991 121.223 0.198 0.000 3.014 84 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 84 L C 1.446 178.433 176.870 0.196 0.000 1.207 84 L CA -0.368 54.591 54.840 0.199 0.000 1.017 84 L CB -0.051 42.173 42.059 0.276 0.000 1.360 84 L HN 0.583 nan 8.230 nan 0.000 0.560 85 G N 1.361 110.258 108.800 0.161 0.000 2.550 85 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.277 85 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.277 85 G C -0.178 174.785 174.900 0.104 0.000 1.190 85 G CA -0.248 44.926 45.100 0.123 0.000 0.971 85 G HN 0.351 nan 8.290 nan 0.000 0.559 86 N N 0.008 118.746 118.700 0.062 0.000 2.292 86 N HA 0.610 5.350 4.740 -0.000 0.000 0.303 86 N C -0.025 175.454 175.510 -0.052 0.000 1.140 86 N CA 0.179 53.247 53.050 0.031 0.000 0.788 86 N CB 2.450 40.955 38.487 0.029 0.000 1.361 86 N HN 1.179 nan 8.380 nan 0.000 0.489 87 V N -1.577 118.279 119.914 -0.097 0.000 2.994 87 V HA 0.747 4.867 4.120 -0.000 0.000 0.318 87 V C -0.043 176.021 176.094 -0.049 0.000 1.085 87 V CA -0.473 61.715 62.300 -0.186 0.000 0.998 87 V CB 1.705 33.283 31.823 -0.407 0.000 1.063 87 V HN 0.573 nan 8.190 nan 0.000 0.447 88 T N 2.342 116.870 114.554 -0.044 0.000 2.812 88 T HA 0.778 5.128 4.350 -0.000 0.000 0.282 88 T C -0.113 174.601 174.700 0.024 0.000 0.990 88 T CA 0.036 62.139 62.100 0.005 0.000 0.960 88 T CB 1.347 70.206 68.868 -0.015 0.000 0.948 88 T HN 1.326 nan 8.240 nan 0.000 0.438 89 A N 3.318 126.188 122.820 0.085 0.000 2.290 89 A HA 0.647 4.967 4.320 -0.000 0.000 0.310 89 A C 0.325 177.934 177.584 0.042 0.000 1.202 89 A CA -0.864 51.213 52.037 0.067 0.000 0.837 89 A CB 0.249 19.321 19.000 0.121 0.000 1.139 89 A HN 0.874 nan 8.150 nan 0.000 0.509 90 D N 1.542 121.954 120.400 0.020 0.000 2.398 90 D HA 0.052 4.692 4.640 -0.000 0.000 0.264 90 D C 1.167 177.477 176.300 0.017 0.000 1.263 90 D CA -0.072 53.936 54.000 0.013 0.000 1.037 90 D CB 0.359 41.161 40.800 0.005 0.000 1.101 90 D HN 0.551 nan 8.370 nan 0.000 0.551 91 K N -1.096 119.311 120.400 0.012 0.000 2.280 91 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 91 K C 0.038 176.645 176.600 0.012 0.000 1.047 91 K CA 1.109 57.403 56.287 0.012 0.000 0.942 91 K CB -0.168 32.336 32.500 0.008 0.000 0.739 91 K HN 0.200 nan 8.250 nan 0.000 0.457 92 D N 0.603 121.009 120.400 0.010 0.000 2.325 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.225 92 D C 0.367 176.671 176.300 0.007 0.000 1.096 92 D CA 0.726 54.731 54.000 0.007 0.000 0.844 92 D CB 0.805 41.608 40.800 0.004 0.000 0.925 92 D HN 0.366 nan 8.370 nan 0.000 0.513 93 A N -0.755 122.073 122.820 0.013 0.000 3.021 93 A HA -0.210 4.110 4.320 -0.000 0.000 0.257 93 A C 0.439 178.022 177.584 -0.001 0.000 1.277 93 A CA 0.647 52.692 52.037 0.012 0.000 1.012 93 A CB -1.941 17.062 19.000 0.006 0.000 1.147 93 A HN 0.182 nan 8.150 nan 0.000 0.861 94 V N -0.474 119.440 119.914 -0.001 0.000 2.483 94 V HA 0.745 4.865 4.120 -0.000 0.000 0.295 94 V C 0.512 176.598 176.094 -0.014 0.000 1.035 94 V CA -0.023 62.270 62.300 -0.011 0.000 0.896 94 V CB 1.695 33.513 31.823 -0.009 0.000 0.986 94 V HN 1.489 nan 8.190 nan 0.000 0.447 95 A N 3.023 125.825 122.820 -0.031 0.000 2.310 95 A HA 0.621 4.941 4.320 -0.000 0.000 0.304 95 A C -0.715 176.832 177.584 -0.061 0.000 1.231 95 A CA -0.636 51.373 52.037 -0.046 0.000 0.799 95 A CB 0.486 19.447 19.000 -0.066 0.000 1.162 95 A HN 0.751 nan 8.150 nan 0.000 0.486 96 D N 2.598 122.970 120.400 -0.047 0.000 2.380 96 D HA 0.297 4.937 4.640 -0.000 0.000 0.230 96 D C -0.147 176.118 176.300 -0.058 0.000 1.154 96 D CA 0.245 54.225 54.000 -0.034 0.000 0.859 96 D CB 1.674 42.468 40.800 -0.010 0.000 1.045 96 D HN 0.204 nan 8.370 nan 0.000 0.495 97 V N 2.019 121.887 119.914 -0.077 0.000 2.498 97 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 97 V C 0.583 176.676 176.094 -0.002 0.000 1.048 97 V CA 0.072 62.299 62.300 -0.122 0.000 0.967 97 V CB 1.462 33.148 31.823 -0.228 0.000 0.988 97 V HN 0.493 nan 8.190 nan 0.000 0.473 98 S N 5.924 121.617 115.700 -0.011 0.000 2.511 98 S HA 0.615 5.085 4.470 -0.000 0.000 0.233 98 S C -1.018 173.601 174.600 0.032 0.000 1.104 98 S CA -0.423 57.808 58.200 0.052 0.000 1.129 98 S CB 0.062 63.278 63.200 0.027 0.000 1.159 98 S HN 0.539 nan 8.310 nan 0.000 0.451 99 I N 2.519 123.129 120.570 0.067 0.000 2.892 99 I HA 0.582 4.752 4.170 -0.000 0.000 0.306 99 I C -0.432 175.744 176.117 0.098 0.000 1.078 99 I CA -0.812 60.532 61.300 0.072 0.000 1.032 99 I CB 2.428 40.486 38.000 0.097 0.000 1.229 99 I HN 0.509 nan 8.210 nan 0.000 0.435 100 E N 2.863 123.115 120.200 0.087 0.000 2.246 100 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 100 E C -1.911 174.747 176.600 0.096 0.000 0.880 100 E CA -0.463 55.992 56.400 0.092 0.000 0.762 100 E CB 2.129 31.866 29.700 0.062 0.000 1.180 100 E HN 0.567 nan 8.360 nan 0.000 0.416 101 D N 1.257 121.727 120.400 0.117 0.000 2.732 101 D HA 0.323 4.963 4.640 -0.000 0.000 0.229 101 D C -0.307 176.059 176.300 0.111 0.000 1.152 101 D CA -0.472 53.596 54.000 0.113 0.000 0.854 101 D CB 1.650 42.532 40.800 0.137 0.000 1.590 101 D HN 0.285 nan 8.370 nan 0.000 0.468 102 S N 0.684 116.441 115.700 0.095 0.000 2.603 102 S HA 0.125 4.595 4.470 -0.000 0.000 0.232 102 S C 1.114 175.780 174.600 0.110 0.000 1.016 102 S CA -0.224 58.033 58.200 0.095 0.000 0.976 102 S CB 0.453 63.697 63.200 0.073 0.000 0.921 102 S HN 0.284 nan 8.310 nan 0.000 0.516 103 V N 2.694 122.671 119.914 0.105 0.000 2.575 103 V HA 0.262 4.382 4.120 -0.000 0.000 0.242 103 V C 1.363 177.536 176.094 0.132 0.000 1.045 103 V CA 0.671 63.033 62.300 0.103 0.000 1.065 103 V CB -0.436 31.405 31.823 0.030 0.000 0.717 103 V HN 0.693 nan 8.190 nan 0.000 0.467 104 I N -1.443 119.205 120.570 0.131 0.000 2.945 104 I HA 0.570 4.739 4.170 -0.000 0.000 0.292 104 I C 0.094 176.321 176.117 0.183 0.000 1.093 104 I CA 0.318 61.717 61.300 0.164 0.000 1.336 104 I CB 1.176 39.278 38.000 0.170 0.000 1.435 104 I HN 0.129 nan 8.210 nan 0.000 0.593 105 S N 2.343 118.149 115.700 0.176 0.000 2.615 105 S HA 0.525 4.995 4.470 -0.000 0.000 0.269 105 S C -0.383 174.268 174.600 0.084 0.000 1.161 105 S CA -0.853 57.431 58.200 0.141 0.000 0.817 105 S CB 1.568 64.859 63.200 0.150 0.000 1.131 105 S HN 0.699 nan 8.310 nan 0.000 0.467 106 L N 2.524 123.785 121.223 0.064 0.000 2.965 106 L HA 0.417 4.757 4.340 -0.000 0.000 0.254 106 L C 0.044 176.926 176.870 0.019 0.000 1.220 106 L CA -0.083 54.768 54.840 0.019 0.000 1.023 106 L CB -0.142 41.935 42.059 0.031 0.000 1.355 106 L HN 0.724 nan 8.230 nan 0.000 0.545 107 S N -1.980 113.743 115.700 0.037 0.000 2.615 107 S HA 0.764 5.234 4.470 -0.000 0.000 0.268 107 S C -0.213 174.411 174.600 0.041 0.000 1.146 107 S CA -0.169 58.049 58.200 0.030 0.000 0.818 107 S CB 1.813 65.028 63.200 0.025 0.000 1.111 107 S HN 0.396 nan 8.310 nan 0.000 0.465 108 G N 1.114 109.930 108.800 0.026 0.000 2.760 108 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.246 108 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.246 108 G C -0.147 174.780 174.900 0.046 0.000 1.359 108 G CA 0.214 45.321 45.100 0.011 0.000 0.861 108 G HN 0.868 nan 8.290 nan 0.000 0.541 109 D N -0.275 120.131 120.400 0.010 0.000 2.309 109 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 109 D C 1.500 177.993 176.300 0.322 0.000 0.968 109 D CA 1.485 55.543 54.000 0.098 0.000 0.882 109 D CB -0.090 40.721 40.800 0.018 0.000 0.918 109 D HN 0.675 nan 8.370 nan 0.000 0.503 110 H N -0.846 118.317 119.070 0.155 0.000 2.520 110 H HA 0.161 4.717 4.556 -0.000 0.000 0.284 110 H C 0.548 176.034 175.328 0.264 0.000 1.037 110 H CA -0.797 55.402 56.048 0.252 0.000 1.168 110 H CB 0.482 30.322 29.762 0.131 0.000 1.497 110 H HN 0.009 nan 8.280 nan 0.000 0.547 111 C N 2.590 122.037 119.300 0.244 0.000 2.590 111 C HA -0.008 4.452 4.460 -0.000 0.000 0.411 111 C C 2.046 176.997 174.990 -0.064 0.000 1.420 111 C CA -0.123 58.938 59.018 0.072 0.000 1.643 111 C CB -1.370 26.382 27.740 0.021 0.000 2.528 111 C HN 0.663 nan 8.230 nan 0.000 0.606 112 I N 4.612 125.101 120.570 -0.135 0.000 3.883 112 I HA 0.310 4.480 4.170 -0.000 0.000 0.326 112 I C 0.652 176.572 176.117 -0.328 0.000 1.283 112 I CA -0.142 60.978 61.300 -0.299 0.000 1.161 112 I CB -0.413 37.438 38.000 -0.248 0.000 1.012 112 I HN 0.480 nan 8.210 nan 0.000 0.421 113 I N 3.361 123.779 120.570 -0.253 0.000 2.710 113 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 113 I C 1.531 177.535 176.117 -0.188 0.000 1.181 113 I CA 1.342 62.509 61.300 -0.222 0.000 1.430 113 I CB 0.462 38.373 38.000 -0.148 0.000 1.367 113 I HN 0.537 nan 8.210 nan 0.000 0.577 114 G N 4.791 113.494 108.800 -0.162 0.000 2.176 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 114 G C 0.417 175.238 174.900 -0.132 0.000 0.979 114 G CA -0.156 44.872 45.100 -0.120 0.000 0.641 114 G HN 0.616 nan 8.290 nan 0.000 0.530 115 R N -0.477 119.903 120.500 -0.201 0.000 2.843 115 R HA 0.709 5.049 4.340 -0.000 0.000 0.232 115 R C -0.389 175.824 176.300 -0.145 0.000 1.305 115 R CA -0.237 55.741 56.100 -0.204 0.000 1.096 115 R CB 0.672 30.748 30.300 -0.373 0.000 1.455 115 R HN 0.120 nan 8.270 nan 0.000 0.520 116 T N 1.496 115.990 114.554 -0.099 0.000 2.823 116 T HA 0.326 4.676 4.350 -0.000 0.000 0.279 116 T C -1.000 173.667 174.700 -0.056 0.000 0.998 116 T CA -0.605 61.455 62.100 -0.068 0.000 0.994 116 T CB 1.195 70.035 68.868 -0.046 0.000 0.960 116 T HN 0.120 nan 8.240 nan 0.000 0.448 117 L N 4.840 126.017 121.223 -0.076 0.000 2.289 117 L HA 0.685 5.025 4.340 -0.000 0.000 0.285 117 L C -0.991 175.807 176.870 -0.120 0.000 1.049 117 L CA -0.220 54.559 54.840 -0.100 0.000 0.804 117 L CB 0.847 42.866 42.059 -0.068 0.000 1.195 117 L HN 0.444 nan 8.230 nan 0.000 0.428 118 V N 5.526 125.364 119.914 -0.127 0.000 2.588 118 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 118 V C -0.698 175.336 176.094 -0.101 0.000 1.042 118 V CA -0.833 61.364 62.300 -0.171 0.000 0.877 118 V CB 1.956 33.565 31.823 -0.358 0.000 0.996 118 V HN 0.539 nan 8.190 nan 0.000 0.425 119 V N 4.894 124.763 119.914 -0.075 0.000 2.384 119 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 119 V C -0.124 175.952 176.094 -0.031 0.000 1.020 119 V CA -0.176 62.178 62.300 0.090 0.000 0.850 119 V CB 1.012 32.910 31.823 0.125 0.000 0.987 119 V HN 0.914 nan 8.190 nan 0.000 0.436 120 H N 3.646 122.826 119.070 0.183 0.000 2.509 120 H HA 0.258 4.814 4.556 -0.000 0.000 0.359 120 H C 0.728 176.215 175.328 0.265 0.000 1.253 120 H CA 0.201 56.376 56.048 0.212 0.000 1.373 120 H CB 1.695 31.626 29.762 0.282 0.000 1.555 120 H HN 0.813 nan 8.280 nan 0.000 0.586 121 E N 0.954 121.372 120.200 0.363 0.000 2.072 121 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 121 E C -0.269 176.520 176.600 0.316 0.000 0.985 121 E CA 1.036 57.624 56.400 0.313 0.000 0.801 121 E CB 0.375 30.194 29.700 0.198 0.000 0.750 121 E HN 0.434 nan 8.360 nan 0.000 0.452 122 K N -0.448 120.087 120.400 0.225 0.000 2.303 122 K HA 0.568 4.888 4.320 -0.000 0.000 0.233 122 K C -0.606 176.033 176.600 0.064 0.000 1.046 122 K CA -0.629 55.706 56.287 0.080 0.000 0.895 122 K CB 1.476 34.019 32.500 0.070 0.000 1.220 122 K HN 0.026 nan 8.250 nan 0.000 0.470 123 A N 0.794 123.610 122.820 -0.007 0.000 2.366 123 A HA 0.086 4.406 4.320 -0.000 0.000 0.249 123 A C -0.525 177.108 177.584 0.083 0.000 1.084 123 A CA -0.006 52.040 52.037 0.016 0.000 0.794 123 A CB 0.178 19.167 19.000 -0.018 0.000 1.034 123 A HN 0.687 nan 8.150 nan 0.000 0.491 124 D N -0.006 120.467 120.400 0.121 0.000 2.232 124 D HA 0.264 4.904 4.640 -0.000 0.000 0.242 124 D C 0.027 176.413 176.300 0.144 0.000 1.093 124 D CA -0.363 53.751 54.000 0.191 0.000 0.845 124 D CB 1.185 42.170 40.800 0.308 0.000 1.124 124 D HN 0.474 nan 8.370 nan 0.000 0.467 125 D N 3.865 124.348 120.400 0.138 0.000 2.336 125 D HA -0.041 4.599 4.640 -0.000 0.000 0.229 125 D C 1.095 177.439 176.300 0.074 0.000 1.061 125 D CA -0.105 53.947 54.000 0.087 0.000 0.875 125 D CB -0.591 40.247 40.800 0.064 0.000 0.904 125 D HN 0.553 nan 8.370 nan 0.000 0.525 126 L N -1.360 119.926 121.223 0.104 0.000 4.179 126 L HA -0.223 4.117 4.340 -0.000 0.000 0.418 126 L C 1.073 177.859 176.870 -0.140 0.000 1.168 126 L CA 0.275 55.078 54.840 -0.062 0.000 0.972 126 L CB -2.434 39.595 42.059 -0.050 0.000 2.005 126 L HN 0.438 nan 8.230 nan 0.000 0.935 127 G N 0.542 109.354 108.800 0.020 0.000 2.298 127 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 127 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 127 G C 0.346 175.240 174.900 -0.010 0.000 1.075 127 G CA 0.676 45.791 45.100 0.024 0.000 0.960 127 G HN 0.625 nan 8.290 nan 0.000 0.502 128 K N -0.942 119.463 120.400 0.009 0.000 2.788 128 K HA 0.313 4.633 4.320 -0.000 0.000 0.190 128 K C 1.542 178.147 176.600 0.009 0.000 1.143 128 K CA 0.115 56.402 56.287 -0.001 0.000 1.099 128 K CB 0.939 33.433 32.500 -0.009 0.000 0.767 128 K HN 0.350 nan 8.250 nan 0.000 0.466 129 G N 0.218 109.029 108.800 0.019 0.000 3.189 129 G HA2 0.351 4.311 3.960 -0.000 0.000 0.225 129 G HA3 0.351 4.311 3.960 -0.000 0.000 0.225 129 G C 0.864 175.770 174.900 0.011 0.000 1.159 129 G CA 0.450 45.560 45.100 0.017 0.000 0.763 129 G HN 0.415 nan 8.290 nan 0.000 0.549 130 G N 1.145 109.949 108.800 0.007 0.000 5.005 130 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 130 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 130 G C 0.682 175.584 174.900 0.003 0.000 1.536 130 G CA 0.201 45.303 45.100 0.004 0.000 1.060 130 G HN 1.040 nan 8.290 nan 0.000 0.683 131 N N 2.332 121.034 118.700 0.003 0.000 2.204 131 N HA 0.319 5.059 4.740 -0.000 0.000 0.232 131 N C 1.246 176.756 175.510 -0.000 0.000 1.340 131 N CA 1.193 54.244 53.050 0.001 0.000 0.883 131 N CB -0.020 38.467 38.487 -0.000 0.000 1.109 131 N HN 0.932 nan 8.380 nan 0.000 0.470 132 E N -2.477 117.721 120.200 -0.004 0.000 2.385 132 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 132 E C 1.085 177.676 176.600 -0.016 0.000 1.013 132 E CA 0.221 56.617 56.400 -0.007 0.000 0.866 132 E CB -0.096 29.599 29.700 -0.008 0.000 0.832 132 E HN 0.646 nan 8.360 nan 0.000 0.500 133 E N 1.602 121.789 120.200 -0.020 0.000 2.160 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 133 E C 1.957 178.526 176.600 -0.052 0.000 0.991 133 E CA 1.442 57.818 56.400 -0.040 0.000 0.810 133 E CB -0.332 29.350 29.700 -0.030 0.000 0.742 133 E HN 0.251 nan 8.360 nan 0.000 0.466 134 S N -1.203 114.489 115.700 -0.013 0.000 2.453 134 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 134 S C 1.752 176.399 174.600 0.077 0.000 1.005 134 S CA 1.552 59.769 58.200 0.028 0.000 0.949 134 S CB -0.495 62.730 63.200 0.041 0.000 0.774 134 S HN 0.540 nan 8.310 nan 0.000 0.510 135 T N -1.877 112.694 114.554 0.030 0.000 3.129 135 T HA 0.290 4.640 4.350 -0.000 0.000 0.251 135 T C 1.319 176.043 174.700 0.041 0.000 1.117 135 T CA 0.082 62.206 62.100 0.041 0.000 1.034 135 T CB 0.039 68.915 68.868 0.013 0.000 0.968 135 T HN 0.381 nan 8.240 nan 0.000 0.526 136 K N 0.753 121.126 120.400 -0.044 0.000 2.362 136 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 136 K C 2.252 178.592 176.600 -0.433 0.000 1.198 136 K CA 1.059 57.280 56.287 -0.110 0.000 0.908 136 K CB 0.399 32.827 32.500 -0.120 0.000 1.236 136 K HN 0.402 nan 8.250 nan 0.000 0.487 137 T N -3.248 110.984 114.554 -0.537 0.000 2.959 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 137 T C 1.354 175.622 174.700 -0.721 0.000 1.003 137 T CA 0.661 62.305 62.100 -0.760 0.000 0.950 137 T CB 0.987 69.609 68.868 -0.409 0.000 1.090 137 T HN 0.326 nan 8.240 nan 0.000 0.503 138 G N 2.371 110.900 108.800 -0.452 0.000 2.159 138 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 138 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 138 G C 0.459 175.360 174.900 0.003 0.000 0.977 138 G CA 0.142 45.229 45.100 -0.022 0.000 0.652 138 G HN 0.640 nan 8.290 nan 0.000 0.531 139 N N -1.859 116.802 118.700 -0.065 0.000 2.741 139 N HA -0.280 4.460 4.740 -0.000 0.000 0.250 139 N C 1.597 177.115 175.510 0.012 0.000 1.115 139 N CA 1.525 54.564 53.050 -0.019 0.000 0.724 139 N CB -1.386 37.106 38.487 0.008 0.000 1.090 139 N HN 1.596 nan 8.380 nan 0.000 0.558 140 A N 0.082 122.897 122.820 -0.008 0.000 2.070 140 A HA 0.309 4.628 4.320 -0.000 0.000 0.220 140 A C 1.582 179.242 177.584 0.127 0.000 1.159 140 A CA 2.356 54.425 52.037 0.052 0.000 0.656 140 A CB -0.340 18.651 19.000 -0.015 0.000 0.800 140 A HN 1.364 nan 8.150 nan 0.000 0.453 141 G N -1.265 107.601 108.800 0.110 0.000 2.545 141 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 141 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 141 G C 0.342 175.413 174.900 0.284 0.000 1.314 141 G CA 0.324 45.524 45.100 0.168 0.000 0.906 141 G HN 1.695 nan 8.290 nan 0.000 0.563 142 S N -0.507 115.321 115.700 0.213 0.000 2.612 142 S HA 0.527 4.997 4.470 -0.000 0.000 0.253 142 S C 0.468 175.175 174.600 0.177 0.000 1.346 142 S CA 0.668 58.975 58.200 0.178 0.000 0.976 142 S CB 0.661 63.921 63.200 0.099 0.000 0.949 142 S HN 0.865 nan 8.310 nan 0.000 0.584 143 R N 0.722 121.237 120.500 0.026 0.000 2.275 143 R HA 0.397 4.737 4.340 -0.000 0.000 0.326 143 R C 0.478 176.725 176.300 -0.089 0.000 0.973 143 R CA -0.309 55.703 56.100 -0.146 0.000 0.854 143 R CB 0.604 30.783 30.300 -0.201 0.000 1.156 143 R HN 0.585 nan 8.270 nan 0.000 0.487 144 L N 1.228 122.405 121.223 -0.078 0.000 2.109 144 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 144 L C 0.859 177.687 176.870 -0.069 0.000 1.086 144 L CA 0.801 55.608 54.840 -0.054 0.000 0.760 144 L CB -0.022 42.004 42.059 -0.054 0.000 0.910 144 L HN 0.597 nan 8.230 nan 0.000 0.437 145 A N -1.320 121.444 122.820 -0.093 0.000 2.604 145 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 145 A C -1.045 176.480 177.584 -0.098 0.000 1.067 145 A CA -0.516 51.474 52.037 -0.078 0.000 0.683 145 A CB 1.172 20.139 19.000 -0.055 0.000 1.281 145 A HN 0.253 nan 8.150 nan 0.000 0.407 146 c N -0.983 117.567 118.600 -0.084 0.000 3.314 146 c HA 1.072 5.642 4.570 -0.000 0.000 0.344 146 c C 0.120 174.174 174.090 -0.060 0.000 1.461 146 c CA -0.127 56.147 56.329 -0.092 0.000 1.249 146 c CB 1.176 43.603 42.510 -0.138 0.000 1.632 146 c HN 2.628 nan 8.230 nan 0.000 0.452 147 G N -0.487 108.279 108.800 -0.057 0.000 2.579 147 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 147 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 147 G C -1.817 173.054 174.900 -0.048 0.000 1.484 147 G CA -0.357 44.718 45.100 -0.041 0.000 0.813 147 G HN 1.377 nan 8.290 nan 0.000 0.515 148 V N 1.448 121.335 119.914 -0.045 0.000 2.461 148 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 148 V C 0.648 176.698 176.094 -0.074 0.000 1.047 148 V CA -0.378 61.887 62.300 -0.059 0.000 0.955 148 V CB 1.191 32.985 31.823 -0.048 0.000 0.988 148 V HN 0.541 nan 8.190 nan 0.000 0.471 149 I N 5.016 125.513 120.570 -0.123 0.000 2.406 149 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 149 I C 1.040 177.064 176.117 -0.155 0.000 1.101 149 I CA 0.508 61.699 61.300 -0.181 0.000 1.334 149 I CB 0.324 38.106 38.000 -0.362 0.000 1.421 149 I HN 0.736 nan 8.210 nan 0.000 0.513 150 G N 6.622 115.362 108.800 -0.101 0.000 2.441 150 G HA2 0.653 4.613 3.960 -0.000 0.000 0.334 150 G HA3 0.653 4.613 3.960 -0.000 0.000 0.334 150 G C -0.238 174.625 174.900 -0.062 0.000 1.161 150 G CA -0.873 44.182 45.100 -0.075 0.000 0.935 150 G HN 0.483 nan 8.290 nan 0.000 0.488 151 I N 0.982 121.523 120.570 -0.047 0.000 2.683 151 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 151 I C 0.935 177.048 176.117 -0.007 0.000 1.175 151 I CA 0.138 61.422 61.300 -0.027 0.000 1.429 151 I CB 0.796 38.784 38.000 -0.019 0.000 1.371 151 I HN 0.457 nan 8.210 nan 0.000 0.569 152 A N 6.226 129.053 122.820 0.011 0.000 2.337 152 A HA 0.430 4.750 4.320 -0.000 0.000 0.331 152 A C -0.196 177.406 177.584 0.030 0.000 1.137 152 A CA -0.582 51.469 52.037 0.023 0.000 0.807 152 A CB 1.334 20.356 19.000 0.036 0.000 1.250 152 A HN 0.767 nan 8.150 nan 0.000 0.468 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481