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 2c4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.051 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 1.489 117.223 115.700 0.056 0.000 2.673 2 S HA 0.085 4.555 4.470 -0.000 0.000 0.308 2 S C 1.076 175.729 174.600 0.089 0.000 1.246 2 S CA 0.971 59.215 58.200 0.073 0.000 1.077 2 S CB -0.120 63.119 63.200 0.065 0.000 0.814 2 S HN 0.726 nan 8.310 nan 0.000 0.503 3 N N 4.345 123.115 118.700 0.117 0.000 2.205 3 N HA 0.083 4.823 4.740 -0.000 0.000 0.201 3 N C -0.259 175.415 175.510 0.274 0.000 1.128 3 N CA -0.253 52.883 53.050 0.144 0.000 0.867 3 N CB 0.012 38.565 38.487 0.109 0.000 0.996 3 N HN 0.468 nan 8.380 nan 0.000 0.503 4 F N 3.271 123.239 119.950 0.029 0.000 2.661 4 F HA 0.368 4.895 4.527 0.000 0.000 0.356 4 F C 0.109 175.946 175.800 0.062 0.000 1.244 4 F CA -1.184 56.813 58.000 -0.005 0.000 1.290 4 F CB -1.051 37.752 39.000 -0.328 0.000 1.677 4 F HN 0.067 nan 8.300 nan 0.000 0.649 5 T N 0.964 115.713 114.554 0.324 0.000 2.926 5 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 5 T C -0.369 174.590 174.700 0.432 0.000 1.054 5 T CA -1.017 61.196 62.100 0.188 0.000 1.015 5 T CB 1.744 70.698 68.868 0.143 0.000 1.167 5 T HN 0.513 nan 8.240 nan 0.000 0.526 6 Q N 0.647 120.603 119.800 0.261 0.000 2.417 6 Q HA 0.585 4.925 4.340 -0.000 0.000 0.241 6 Q C -0.875 175.312 176.000 0.313 0.000 1.008 6 Q CA -0.800 55.177 55.803 0.290 0.000 0.901 6 Q CB 0.386 29.180 28.738 0.092 0.000 1.259 6 Q HN 0.775 nan 8.270 nan 0.000 0.489 7 F N -2.680 117.262 119.950 -0.013 0.000 2.741 7 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 7 F C -1.697 174.043 175.800 -0.101 0.000 1.153 7 F CA -1.595 56.361 58.000 -0.073 0.000 0.931 7 F CB 0.692 39.617 39.000 -0.125 0.000 1.335 7 F HN 0.281 nan 8.300 nan 0.000 0.460 8 V N 3.176 123.093 119.914 0.006 0.000 2.427 8 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 8 V C 0.594 176.626 176.094 -0.103 0.000 1.046 8 V CA -0.081 62.150 62.300 -0.115 0.000 0.970 8 V CB 0.732 32.531 31.823 -0.040 0.000 1.001 8 V HN 0.884 nan 8.190 nan 0.000 0.476 9 L N 6.570 127.611 121.223 -0.302 0.000 2.130 9 L HA 0.257 4.597 4.340 -0.000 0.000 0.200 9 L C 0.774 177.560 176.870 -0.141 0.000 1.075 9 L CA 1.690 56.402 54.840 -0.214 0.000 0.768 9 L CB 0.464 42.308 42.059 -0.358 0.000 0.933 9 L HN 0.432 nan 8.230 nan 0.000 0.451 10 V N 1.351 121.131 119.914 -0.224 0.000 2.334 10 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 10 V C -1.104 174.922 176.094 -0.114 0.000 1.016 10 V CA -0.799 61.409 62.300 -0.153 0.000 0.832 10 V CB 1.039 32.739 31.823 -0.205 0.000 0.999 10 V HN 0.221 nan 8.190 nan 0.000 0.439 11 D N 4.054 124.417 120.400 -0.062 0.000 2.359 11 D HA 0.268 4.908 4.640 -0.000 0.000 0.230 11 D C 0.364 176.645 176.300 -0.033 0.000 1.118 11 D CA -0.196 53.777 54.000 -0.045 0.000 0.844 11 D CB 0.864 41.647 40.800 -0.027 0.000 1.059 11 D HN 0.391 nan 8.370 nan 0.000 0.493 12 N N 2.942 121.622 118.700 -0.034 0.000 2.275 12 N HA 0.245 4.985 4.740 -0.000 0.000 0.236 12 N C 0.096 175.595 175.510 -0.018 0.000 1.154 12 N CA -0.002 53.035 53.050 -0.022 0.000 0.866 12 N CB 0.996 39.471 38.487 -0.020 0.000 1.093 12 N HN 0.676 nan 8.380 nan 0.000 0.515 13 G N 0.646 109.435 108.800 -0.019 0.000 2.487 13 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.243 13 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.243 13 G C 1.129 176.019 174.900 -0.016 0.000 0.918 13 G CA 0.507 45.598 45.100 -0.015 0.000 1.260 13 G HN 0.570 nan 8.290 nan 0.000 0.408 14 G N 1.109 109.898 108.800 -0.019 0.000 3.403 14 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 14 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 14 G C 0.996 175.884 174.900 -0.021 0.000 1.312 14 G CA 1.528 46.617 45.100 -0.019 0.000 1.060 14 G HN 1.922 nan 8.290 nan 0.000 0.574 15 T N 1.191 115.735 114.554 -0.017 0.000 2.733 15 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 15 T C 1.129 175.818 174.700 -0.018 0.000 0.956 15 T CA 1.336 63.427 62.100 -0.016 0.000 0.987 15 T CB 0.680 69.542 68.868 -0.010 0.000 0.920 15 T HN 2.014 nan 8.240 nan 0.000 0.470 16 G N 4.053 112.840 108.800 -0.022 0.000 2.141 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 16 G C -0.201 174.673 174.900 -0.044 0.000 0.982 16 G CA -0.453 44.633 45.100 -0.023 0.000 0.662 16 G HN 0.670 nan 8.290 nan 0.000 0.527 17 D N -0.157 120.210 120.400 -0.055 0.000 2.414 17 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 17 D C 0.577 176.800 176.300 -0.128 0.000 1.129 17 D CA 0.138 54.087 54.000 -0.084 0.000 0.885 17 D CB 1.622 42.379 40.800 -0.071 0.000 1.198 17 D HN 0.143 nan 8.370 nan 0.000 0.437 18 V N 2.838 122.629 119.914 -0.205 0.000 2.328 18 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 18 V C 0.506 176.410 176.094 -0.317 0.000 1.021 18 V CA -0.421 61.691 62.300 -0.315 0.000 0.838 18 V CB 1.451 32.900 31.823 -0.623 0.000 0.999 18 V HN 0.479 nan 8.190 nan 0.000 0.447 19 T N 4.584 118.991 114.554 -0.246 0.000 2.875 19 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 19 T C -0.469 174.069 174.700 -0.270 0.000 0.995 19 T CA -0.247 61.705 62.100 -0.247 0.000 1.060 19 T CB 1.827 70.606 68.868 -0.148 0.000 0.967 19 T HN 0.349 nan 8.240 nan 0.000 0.476 20 V N 2.410 122.093 119.914 -0.386 0.000 2.487 20 V HA 0.800 4.920 4.120 -0.000 0.000 0.298 20 V C -0.372 175.651 176.094 -0.119 0.000 1.028 20 V CA -0.517 61.606 62.300 -0.294 0.000 0.860 20 V CB 1.486 33.010 31.823 -0.498 0.000 0.991 20 V HN 1.089 nan 8.190 nan 0.000 0.427 21 A N 7.179 130.042 122.820 0.071 0.000 2.384 21 A HA 0.967 5.287 4.320 -0.000 0.000 0.312 21 A C -2.921 174.723 177.584 0.100 0.000 1.113 21 A CA -2.121 49.998 52.037 0.137 0.000 0.779 21 A CB 1.772 20.777 19.000 0.008 0.000 1.307 21 A HN 0.627 nan 8.150 nan 0.000 0.436 22 P HA 0.009 nan 4.420 nan 0.000 0.260 22 P C 0.508 177.644 177.300 -0.275 0.000 1.172 22 P CA 0.990 63.706 63.100 -0.639 0.000 0.760 22 P CB 0.691 31.670 31.700 -1.203 0.000 0.773 23 S N 0.980 116.607 115.700 -0.123 0.000 2.744 23 S HA 0.248 4.718 4.470 -0.000 0.000 0.265 23 S C 0.275 174.901 174.600 0.043 0.000 1.065 23 S CA -0.217 57.973 58.200 -0.016 0.000 1.191 23 S CB 0.031 63.254 63.200 0.039 0.000 1.150 23 S HN 0.435 nan 8.310 nan 0.000 0.646 24 N N -0.427 118.335 118.700 0.104 0.000 3.049 24 N HA 0.375 5.115 4.740 -0.000 0.000 0.244 24 N C -2.139 173.537 175.510 0.276 0.000 1.203 24 N CA -0.477 52.667 53.050 0.156 0.000 0.945 24 N CB 1.255 39.812 38.487 0.116 0.000 1.616 24 N HN 0.040 nan 8.380 nan 0.000 0.505 25 F N 1.184 121.159 119.950 0.042 0.000 2.856 25 F HA 0.533 5.060 4.527 0.000 0.000 0.333 25 F C -0.001 175.778 175.800 -0.036 0.000 1.200 25 F CA -0.475 57.511 58.000 -0.023 0.000 1.128 25 F CB -0.100 38.925 39.000 0.042 0.000 1.172 25 F HN 0.561 nan 8.300 nan 0.000 0.511 26 A N 1.300 124.158 122.820 0.064 0.000 2.524 26 A HA 0.263 4.583 4.320 -0.000 0.000 0.250 26 A C 1.015 178.538 177.584 -0.102 0.000 1.078 26 A CA 0.667 52.679 52.037 -0.041 0.000 0.761 26 A CB -0.278 18.723 19.000 0.002 0.000 1.012 26 A HN 0.522 nan 8.150 nan 0.000 0.500 27 N N 1.085 119.681 118.700 -0.175 0.000 2.818 27 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 27 N C 0.956 176.329 175.510 -0.229 0.000 1.108 27 N CA 1.750 54.699 53.050 -0.169 0.000 0.745 27 N CB -1.320 37.114 38.487 -0.087 0.000 1.104 27 N HN 2.061 nan 8.380 nan 0.000 0.557 28 G N -1.429 107.094 108.800 -0.461 0.000 2.189 28 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 28 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 28 G C 0.119 174.953 174.900 -0.110 0.000 0.975 28 G CA 0.547 45.350 45.100 -0.495 0.000 0.644 28 G HN 0.451 nan 8.290 nan 0.000 0.537 29 V N 1.657 121.548 119.914 -0.038 0.000 2.389 29 V HA 0.642 4.762 4.120 -0.000 0.000 0.264 29 V C 0.962 177.135 176.094 0.133 0.000 1.049 29 V CA -0.226 62.113 62.300 0.065 0.000 0.932 29 V CB 0.827 32.677 31.823 0.046 0.000 1.011 29 V HN 0.945 nan 8.190 nan 0.000 0.475 30 A N 4.909 127.730 122.820 0.002 0.000 2.388 30 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 30 A C 0.122 177.564 177.584 -0.236 0.000 1.095 30 A CA -0.230 51.512 52.037 -0.491 0.000 0.791 30 A CB 0.413 18.666 19.000 -1.244 0.000 1.029 30 A HN 0.876 nan 8.150 nan 0.000 0.489 31 E N 2.267 122.360 120.200 -0.177 0.000 2.293 31 E HA 0.499 4.849 4.350 -0.000 0.000 0.270 31 E C -1.713 174.951 176.600 0.106 0.000 0.879 31 E CA -0.592 55.874 56.400 0.110 0.000 0.756 31 E CB 1.286 31.074 29.700 0.146 0.000 1.208 31 E HN 0.742 nan 8.360 nan 0.000 0.428 32 W N 5.383 126.824 121.300 0.234 0.000 2.915 32 W HA 0.534 5.194 4.660 -0.000 0.000 0.337 32 W C -0.342 176.226 176.519 0.081 0.000 1.102 32 W CA -0.781 56.657 57.345 0.154 0.000 1.224 32 W CB 1.740 31.300 29.460 0.166 0.000 1.416 32 W HN 0.508 nan 8.180 nan 0.000 0.503 33 I N -0.361 120.359 120.570 0.250 0.000 2.994 33 I HA 0.603 4.773 4.170 -0.000 0.000 0.306 33 I C 0.122 176.296 176.117 0.095 0.000 1.195 33 I CA -0.851 60.546 61.300 0.161 0.000 1.001 33 I CB 1.930 40.006 38.000 0.126 0.000 1.244 33 I HN 0.215 nan 8.210 nan 0.000 0.437 34 S N 1.794 117.552 115.700 0.097 0.000 2.645 34 S HA 0.277 4.747 4.470 -0.000 0.000 0.266 34 S C 0.414 175.044 174.600 0.051 0.000 1.258 34 S CA -0.510 57.723 58.200 0.055 0.000 0.990 34 S CB 1.392 64.664 63.200 0.121 0.000 0.967 34 S HN 0.730 nan 8.310 nan 0.000 0.556 35 S N 1.972 117.688 115.700 0.026 0.000 4.139 35 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 35 S C -0.399 174.218 174.600 0.028 0.000 1.390 35 S CA -0.576 57.635 58.200 0.019 0.000 0.885 35 S CB -1.957 61.243 63.200 0.001 0.000 1.560 35 S HN 0.637 nan 8.310 nan 0.000 0.449 36 N N 0.284 119.005 118.700 0.036 0.000 3.157 36 N HA 0.314 5.054 4.740 -0.000 0.000 0.291 36 N C -0.918 174.602 175.510 0.016 0.000 1.515 36 N CA -0.630 52.436 53.050 0.028 0.000 0.807 36 N CB 1.543 40.056 38.487 0.043 0.000 1.672 36 N HN 0.483 nan 8.380 nan 0.000 0.592 37 S N -0.323 115.377 115.700 0.001 0.000 2.603 37 S HA 0.261 4.731 4.470 -0.000 0.000 0.268 37 S C 0.987 175.589 174.600 0.003 0.000 1.317 37 S CA -0.426 57.771 58.200 -0.005 0.000 1.012 37 S CB 1.221 64.407 63.200 -0.023 0.000 0.926 37 S HN 0.450 nan 8.310 nan 0.000 0.539 38 R N 0.780 121.286 120.500 0.010 0.000 2.285 38 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 38 R C 2.201 178.509 176.300 0.013 0.000 1.068 38 R CA 1.106 57.219 56.100 0.022 0.000 1.004 38 R CB -0.468 29.852 30.300 0.033 0.000 0.873 38 R HN 0.894 nan 8.270 nan 0.000 0.467 39 S N -0.016 115.681 115.700 -0.006 0.000 2.470 39 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 39 S C 1.516 176.092 174.600 -0.040 0.000 1.006 39 S CA 0.384 58.575 58.200 -0.016 0.000 0.934 39 S CB 0.256 63.434 63.200 -0.037 0.000 0.778 39 S HN 0.317 nan 8.310 nan 0.000 0.517 40 Q N 0.528 120.299 119.800 -0.049 0.000 2.171 40 Q HA 0.515 4.855 4.340 -0.000 0.000 0.218 40 Q C 0.343 176.302 176.000 -0.069 0.000 0.822 40 Q CA -0.082 55.678 55.803 -0.070 0.000 0.987 40 Q CB 0.982 29.676 28.738 -0.074 0.000 1.144 40 Q HN 0.637 nan 8.270 nan 0.000 0.494 41 A N 0.361 123.162 122.820 -0.031 0.000 2.287 41 A HA 0.407 4.727 4.320 -0.000 0.000 0.273 41 A C -1.034 176.537 177.584 -0.020 0.000 1.091 41 A CA -0.187 51.865 52.037 0.024 0.000 0.817 41 A CB 0.251 19.288 19.000 0.062 0.000 1.069 41 A HN 0.212 nan 8.150 nan 0.000 0.492 42 Y N 0.385 120.681 120.300 -0.006 0.000 2.326 42 Y HA 0.474 5.024 4.550 -0.000 0.000 0.337 42 Y C 0.557 176.469 175.900 0.020 0.000 1.023 42 Y CA 0.393 58.487 58.100 -0.011 0.000 1.143 42 Y CB 1.345 39.784 38.460 -0.036 0.000 1.183 42 Y HN 0.675 nan 8.280 nan 0.000 0.485 43 K N 2.368 122.868 120.400 0.167 0.000 2.316 43 K HA 0.834 5.154 4.320 -0.000 0.000 0.251 43 K C -1.950 174.775 176.600 0.208 0.000 0.934 43 K CA -0.729 55.667 56.287 0.181 0.000 0.802 43 K CB 1.563 34.152 32.500 0.147 0.000 1.171 43 K HN 0.462 nan 8.250 nan 0.000 0.426 44 V N 2.474 122.564 119.914 0.294 0.000 2.623 44 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 44 V C -0.650 175.742 176.094 0.498 0.000 1.054 44 V CA -0.772 61.728 62.300 0.334 0.000 0.882 44 V CB 1.771 33.759 31.823 0.275 0.000 1.002 44 V HN 1.020 nan 8.190 nan 0.000 0.424 45 T N 0.432 115.216 114.554 0.383 0.000 2.907 45 T HA 0.797 5.147 4.350 -0.000 0.000 0.292 45 T C -0.875 174.031 174.700 0.344 0.000 1.043 45 T CA -0.789 61.534 62.100 0.372 0.000 1.003 45 T CB 1.900 70.908 68.868 0.233 0.000 1.084 45 T HN 0.989 nan 8.240 nan 0.000 0.483 46 C N 2.501 121.996 119.300 0.324 0.000 3.006 46 C HA 0.877 5.337 4.460 -0.000 0.000 0.359 46 C C -0.972 174.132 174.990 0.189 0.000 1.103 46 C CA 0.177 59.361 59.018 0.275 0.000 1.286 46 C CB 0.535 28.492 27.740 0.363 0.000 1.694 46 C HN 1.498 nan 8.230 nan 0.000 0.511 47 S N 3.727 119.518 115.700 0.153 0.000 2.570 47 S HA 0.902 5.372 4.470 -0.000 0.000 0.270 47 S C -1.356 173.237 174.600 -0.011 0.000 1.149 47 S CA -0.621 57.621 58.200 0.069 0.000 0.837 47 S CB 1.327 64.549 63.200 0.037 0.000 1.124 47 S HN 1.416 nan 8.310 nan 0.000 0.465 48 V N 0.709 120.546 119.914 -0.129 0.000 2.876 48 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 48 V C -0.330 175.634 176.094 -0.217 0.000 1.085 48 V CA -0.967 61.130 62.300 -0.339 0.000 0.945 48 V CB 1.506 32.962 31.823 -0.612 0.000 1.017 48 V HN 1.293 nan 8.190 nan 0.000 0.428 49 R N 1.731 122.104 120.500 -0.211 0.000 2.716 49 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 49 R C -1.275 174.950 176.300 -0.126 0.000 1.028 49 R CA -0.987 55.032 56.100 -0.136 0.000 0.883 49 R CB 1.860 32.107 30.300 -0.089 0.000 1.250 49 R HN 0.563 nan 8.270 nan 0.000 0.465 50 Q N 1.395 121.138 119.800 -0.095 0.000 2.402 50 Q HA 0.126 4.466 4.340 -0.000 0.000 0.238 50 Q C 0.460 176.424 176.000 -0.060 0.000 1.126 50 Q CA 0.267 56.022 55.803 -0.080 0.000 0.904 50 Q CB 1.024 29.720 28.738 -0.071 0.000 1.357 50 Q HN 0.780 nan 8.270 nan 0.000 0.491 51 S N 1.728 117.396 115.700 -0.052 0.000 2.399 51 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 51 S C 0.794 175.379 174.600 -0.025 0.000 1.022 51 S CA 0.794 58.974 58.200 -0.033 0.000 0.983 51 S CB -0.167 63.021 63.200 -0.020 0.000 0.803 51 S HN 0.688 nan 8.310 nan 0.000 0.480 52 S N -1.105 114.577 115.700 -0.029 0.000 2.757 52 S HA 0.774 5.244 4.470 -0.000 0.000 0.285 52 S C 0.741 175.321 174.600 -0.033 0.000 1.196 52 S CA -0.343 57.844 58.200 -0.023 0.000 0.856 52 S CB 0.680 63.874 63.200 -0.009 0.000 1.212 52 S HN 0.597 nan 8.310 nan 0.000 0.516 53 A N 0.018 122.824 122.820 -0.024 0.000 2.015 53 A HA 0.046 4.366 4.320 -0.000 0.000 0.219 53 A C 1.996 179.548 177.584 -0.053 0.000 1.163 53 A CA 1.935 53.952 52.037 -0.032 0.000 0.646 53 A CB -0.926 18.067 19.000 -0.013 0.000 0.806 53 A HN 0.719 nan 8.150 nan 0.000 0.448 54 Q N -0.598 119.182 119.800 -0.033 0.000 2.352 54 Q HA 0.178 4.518 4.340 -0.000 0.000 0.212 54 Q C -0.495 175.464 176.000 -0.069 0.000 0.888 54 Q CA 0.218 55.995 55.803 -0.043 0.000 0.934 54 Q CB 0.414 29.186 28.738 0.055 0.000 1.093 54 Q HN 0.608 nan 8.270 nan 0.000 0.523 55 N N -0.276 118.395 118.700 -0.049 0.000 2.321 55 N HA 0.409 5.149 4.740 -0.000 0.000 0.290 55 N C -1.143 174.336 175.510 -0.052 0.000 1.212 55 N CA -0.548 52.479 53.050 -0.039 0.000 0.767 55 N CB 1.684 40.170 38.487 -0.002 0.000 1.494 55 N HN -0.051 nan 8.380 nan 0.000 0.479 56 R N 0.590 121.064 120.500 -0.044 0.000 2.778 56 R HA 0.455 4.795 4.340 -0.000 0.000 0.277 56 R C -0.569 175.705 176.300 -0.044 0.000 0.977 56 R CA -0.692 55.364 56.100 -0.073 0.000 0.950 56 R CB 2.231 32.478 30.300 -0.088 0.000 1.165 56 R HN 0.477 nan 8.270 nan 0.000 0.474 57 K N 2.487 122.831 120.400 -0.093 0.000 2.565 57 K HA 0.229 4.549 4.320 -0.000 0.000 0.249 57 K C -1.698 174.860 176.600 -0.071 0.000 0.958 57 K CA -0.525 55.748 56.287 -0.024 0.000 0.806 57 K CB 1.108 33.606 32.500 -0.002 0.000 1.194 57 K HN 0.455 nan 8.250 nan 0.000 0.434 58 Y N 1.592 121.901 120.300 0.014 0.000 2.316 58 Y HA 0.216 4.766 4.550 0.000 0.000 0.331 58 Y C 0.254 176.172 175.900 0.030 0.000 1.083 58 Y CA 0.101 58.215 58.100 0.023 0.000 1.206 58 Y CB 2.001 40.474 38.460 0.021 0.000 1.195 58 Y HN 0.381 nan 8.280 nan 0.000 0.497 59 T N 5.922 120.579 114.554 0.172 0.000 2.809 59 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 59 T C -0.403 174.387 174.700 0.149 0.000 1.015 59 T CA -0.492 61.684 62.100 0.128 0.000 0.954 59 T CB 0.004 68.921 68.868 0.082 0.000 0.950 59 T HN 0.361 nan 8.240 nan 0.000 0.450 60 I N 3.531 124.184 120.570 0.137 0.000 2.406 60 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 60 I C 0.014 176.206 176.117 0.125 0.000 0.999 60 I CA -0.835 60.547 61.300 0.137 0.000 1.124 60 I CB 1.646 39.708 38.000 0.104 0.000 1.289 60 I HN 0.271 nan 8.210 nan 0.000 0.441 61 K N 5.467 125.955 120.400 0.147 0.000 2.378 61 K HA 0.799 5.119 4.320 -0.000 0.000 0.252 61 K C -1.388 175.307 176.600 0.158 0.000 0.931 61 K CA -0.809 55.566 56.287 0.147 0.000 0.794 61 K CB 3.206 35.798 32.500 0.153 0.000 1.181 61 K HN 0.253 nan 8.250 nan 0.000 0.425 62 V N 1.810 121.808 119.914 0.141 0.000 2.789 62 V HA 0.346 4.466 4.120 -0.000 0.000 0.311 62 V C -0.843 175.302 176.094 0.085 0.000 1.073 62 V CA -0.896 61.478 62.300 0.123 0.000 0.921 62 V CB 2.121 34.005 31.823 0.103 0.000 1.009 62 V HN 0.747 nan 8.190 nan 0.000 0.426 63 E N 2.103 122.327 120.200 0.041 0.000 2.199 63 E HA 0.656 5.006 4.350 -0.000 0.000 0.265 63 E C -1.628 174.882 176.600 -0.151 0.000 0.882 63 E CA -0.512 55.820 56.400 -0.113 0.000 0.759 63 E CB 2.590 32.235 29.700 -0.092 0.000 1.148 63 E HN 0.444 nan 8.360 nan 0.000 0.412 64 V N 4.949 124.715 119.914 -0.247 0.000 2.487 64 V HA 0.395 4.514 4.120 -0.000 0.000 0.298 64 V C -2.165 173.709 176.094 -0.367 0.000 1.028 64 V CA -1.887 60.223 62.300 -0.317 0.000 0.860 64 V CB 1.643 33.381 31.823 -0.142 0.000 0.991 64 V HN 0.586 nan 8.190 nan 0.000 0.427 65 P HA 0.221 nan 4.420 nan 0.000 0.278 65 P C -0.962 176.260 177.300 -0.131 0.000 1.238 65 P CA -0.655 62.282 63.100 -0.273 0.000 0.794 65 P CB 1.278 32.791 31.700 -0.313 0.000 0.955 66 K N 2.272 122.689 120.400 0.028 0.000 2.312 66 K HA 0.193 4.513 4.320 -0.000 0.000 0.287 66 K C 0.405 177.107 176.600 0.170 0.000 1.062 66 K CA -0.399 55.926 56.287 0.063 0.000 0.934 66 K CB 0.465 32.974 32.500 0.014 0.000 1.027 66 K HN 0.144 nan 8.250 nan 0.000 0.478 67 V N 3.462 123.436 119.914 0.100 0.000 2.949 67 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 67 V C 0.739 176.920 176.094 0.144 0.000 1.086 67 V CA 0.646 63.017 62.300 0.120 0.000 1.097 67 V CB -0.023 31.848 31.823 0.081 0.000 0.762 67 V HN 0.897 nan 8.190 nan 0.000 0.470 68 A N 1.193 124.075 122.820 0.104 0.000 2.548 68 A HA 0.333 4.653 4.320 -0.000 0.000 0.247 68 A C 1.366 179.046 177.584 0.160 0.000 1.067 68 A CA 0.899 52.989 52.037 0.089 0.000 0.757 68 A CB -0.662 18.356 19.000 0.031 0.000 0.996 68 A HN 1.467 nan 8.150 nan 0.000 0.504 69 T N -0.690 113.953 114.554 0.149 0.000 5.221 69 T HA -0.293 4.057 4.350 -0.000 0.000 0.299 69 T C 0.229 175.093 174.700 0.272 0.000 1.489 69 T CA 1.601 63.814 62.100 0.188 0.000 2.593 69 T CB -2.406 66.574 68.868 0.188 0.000 1.859 69 T HN 1.485 nan 8.240 nan 0.000 0.982 70 Q N 0.625 120.568 119.800 0.238 0.000 2.352 70 Q HA 0.394 4.734 4.340 -0.000 0.000 0.260 70 Q C -0.785 175.189 176.000 -0.042 0.000 0.976 70 Q CA 0.262 56.114 55.803 0.081 0.000 0.881 70 Q CB 0.716 29.509 28.738 0.093 0.000 1.235 70 Q HN 0.509 nan 8.270 nan 0.000 0.419 71 T N 3.929 118.380 114.554 -0.171 0.000 2.853 71 T HA 0.245 4.595 4.350 -0.000 0.000 0.317 71 T C -0.521 174.104 174.700 -0.126 0.000 1.059 71 T CA -0.552 61.474 62.100 -0.122 0.000 0.954 71 T CB 0.763 69.550 68.868 -0.136 0.000 0.994 71 T HN 0.473 nan 8.240 nan 0.000 0.479 72 V N 3.472 123.342 119.914 -0.073 0.000 2.506 72 V HA 0.265 4.385 4.120 -0.000 0.000 0.296 72 V C 1.635 177.690 176.094 -0.065 0.000 1.004 72 V CA 1.226 63.490 62.300 -0.061 0.000 1.150 72 V CB -0.345 31.461 31.823 -0.030 0.000 0.911 72 V HN 1.225 nan 8.190 nan 0.000 0.476 73 G N 3.505 112.260 108.800 -0.074 0.000 2.179 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 73 G C 0.527 175.377 174.900 -0.083 0.000 0.977 73 G CA 0.009 45.069 45.100 -0.066 0.000 0.641 73 G HN 1.339 nan 8.290 nan 0.000 0.533 74 G N -1.185 107.543 108.800 -0.119 0.000 2.547 74 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 74 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 74 G C -0.072 174.731 174.900 -0.161 0.000 1.211 74 G CA 0.046 45.066 45.100 -0.132 0.000 0.950 74 G HN 0.905 nan 8.290 nan 0.000 0.504 75 V N 1.026 120.855 119.914 -0.143 0.000 2.348 75 V HA 0.262 4.382 4.120 -0.000 0.000 0.270 75 V C -0.225 175.752 176.094 -0.196 0.000 1.037 75 V CA -0.255 61.962 62.300 -0.137 0.000 0.872 75 V CB 0.668 32.444 31.823 -0.079 0.000 1.002 75 V HN 0.706 nan 8.190 nan 0.000 0.464 76 E N 5.822 125.847 120.200 -0.292 0.000 2.145 76 E HA 0.546 4.896 4.350 -0.000 0.000 0.262 76 E C -1.303 175.195 176.600 -0.169 0.000 0.883 76 E CA -0.715 55.421 56.400 -0.440 0.000 0.748 76 E CB 1.840 30.817 29.700 -1.205 0.000 1.140 76 E HN 0.307 nan 8.360 nan 0.000 0.417 77 L N 3.637 124.878 121.223 0.029 0.000 2.341 77 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 77 L C -1.969 175.045 176.870 0.240 0.000 1.009 77 L CA -2.285 52.635 54.840 0.135 0.000 0.819 77 L CB 0.750 42.852 42.059 0.072 0.000 1.323 77 L HN 0.468 nan 8.230 nan 0.000 0.425 78 P HA 0.237 nan 4.420 nan 0.000 0.277 78 P C 0.917 178.367 177.300 0.249 0.000 1.240 78 P CA -0.480 62.722 63.100 0.170 0.000 0.798 78 P CB 1.679 33.446 31.700 0.112 0.000 0.979 79 V N 2.077 122.103 119.914 0.187 0.000 2.324 79 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 79 V C 2.600 178.835 176.094 0.236 0.000 1.060 79 V CA 2.698 65.124 62.300 0.210 0.000 1.042 79 V CB -1.550 30.364 31.823 0.152 0.000 0.650 79 V HN 0.783 nan 8.190 nan 0.000 0.450 80 A N -0.437 122.491 122.820 0.182 0.000 2.131 80 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 80 A C 2.245 179.892 177.584 0.106 0.000 1.158 80 A CA 1.781 53.918 52.037 0.167 0.000 0.665 80 A CB -0.473 18.590 19.000 0.105 0.000 0.795 80 A HN 0.605 nan 8.150 nan 0.000 0.460 81 A N -2.354 120.509 122.820 0.072 0.000 2.132 81 A HA 0.151 4.471 4.320 -0.000 0.000 0.213 81 A C 1.355 178.743 177.584 -0.327 0.000 1.154 81 A CA 0.494 52.448 52.037 -0.138 0.000 0.753 81 A CB -0.445 18.433 19.000 -0.203 0.000 0.826 81 A HN 0.690 nan 8.150 nan 0.000 0.469 82 W N 0.177 121.475 121.300 -0.002 0.000 3.123 82 W HA 0.400 5.060 4.660 -0.000 0.000 0.383 82 W C 0.333 176.800 176.519 -0.085 0.000 1.102 82 W CA -0.288 57.034 57.345 -0.037 0.000 1.865 82 W CB 0.509 29.948 29.460 -0.035 0.000 1.111 82 W HN -0.003 nan 8.180 nan 0.000 0.621 83 R N -0.324 120.205 120.500 0.048 0.000 2.698 83 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 83 R C -0.682 175.464 176.300 -0.257 0.000 1.001 83 R CA -0.710 55.297 56.100 -0.156 0.000 0.896 83 R CB 2.156 32.298 30.300 -0.263 0.000 1.218 83 R HN -0.307 nan 8.270 nan 0.000 0.462 84 S N 1.294 116.776 115.700 -0.364 0.000 2.501 84 S HA 0.548 5.018 4.470 -0.000 0.000 0.301 84 S C -1.378 172.968 174.600 -0.423 0.000 1.096 84 S CA -0.556 57.504 58.200 -0.235 0.000 1.063 84 S CB 0.792 63.926 63.200 -0.110 0.000 1.042 84 S HN 0.346 nan 8.310 nan 0.000 0.494 85 Y N 1.674 121.985 120.300 0.019 0.000 2.350 85 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 85 Y C -0.404 175.516 175.900 0.033 0.000 0.961 85 Y CA -1.003 57.115 58.100 0.029 0.000 1.100 85 Y CB 1.194 39.672 38.460 0.030 0.000 1.179 85 Y HN 0.456 nan 8.280 nan 0.000 0.454 86 L N 4.654 125.975 121.223 0.163 0.000 2.313 86 L HA 0.564 4.904 4.340 -0.000 0.000 0.283 86 L C -1.114 175.831 176.870 0.125 0.000 1.013 86 L CA -0.493 54.417 54.840 0.117 0.000 0.816 86 L CB 1.193 43.301 42.059 0.082 0.000 1.236 86 L HN 0.682 nan 8.230 nan 0.000 0.419 87 N N 6.186 124.947 118.700 0.102 0.000 2.491 87 N HA 0.423 5.163 4.740 -0.000 0.000 0.274 87 N C -1.635 173.917 175.510 0.072 0.000 1.023 87 N CA -0.277 52.827 53.050 0.090 0.000 0.902 87 N CB 1.286 39.820 38.487 0.079 0.000 1.267 87 N HN 0.720 nan 8.380 nan 0.000 0.503 88 M N 2.014 121.659 119.600 0.074 0.000 2.294 88 M HA 0.347 4.827 4.480 -0.000 0.000 0.335 88 M C -0.627 175.716 176.300 0.072 0.000 1.079 88 M CA -0.469 54.869 55.300 0.063 0.000 0.982 88 M CB 1.940 34.574 32.600 0.056 0.000 1.651 88 M HN 0.196 nan 8.290 nan 0.000 0.437 89 E N 3.256 123.494 120.200 0.064 0.000 2.191 89 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 89 E C -1.664 174.981 176.600 0.074 0.000 0.881 89 E CA -0.829 55.615 56.400 0.073 0.000 0.757 89 E CB 2.863 32.597 29.700 0.057 0.000 1.147 89 E HN 0.350 nan 8.360 nan 0.000 0.414 90 L N 2.804 124.092 121.223 0.107 0.000 2.316 90 L HA 0.359 4.699 4.340 -0.000 0.000 0.280 90 L C -0.816 176.134 176.870 0.133 0.000 1.006 90 L CA -0.111 54.792 54.840 0.106 0.000 0.836 90 L CB 1.672 43.788 42.059 0.094 0.000 1.221 90 L HN 0.325 nan 8.230 nan 0.000 0.418 91 T N 6.750 121.357 114.554 0.089 0.000 2.767 91 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 91 T C -0.139 174.609 174.700 0.080 0.000 0.973 91 T CA -0.004 62.142 62.100 0.077 0.000 0.996 91 T CB 0.448 69.347 68.868 0.052 0.000 0.927 91 T HN 0.413 nan 8.240 nan 0.000 0.456 92 I N 5.269 125.891 120.570 0.086 0.000 2.447 92 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 92 I C -2.526 173.621 176.117 0.049 0.000 1.023 92 I CA -2.808 58.541 61.300 0.081 0.000 1.083 92 I CB 2.398 40.468 38.000 0.117 0.000 1.245 92 I HN 0.293 nan 8.210 nan 0.000 0.434 93 P HA 0.092 nan 4.420 nan 0.000 0.268 93 P C 1.234 178.501 177.300 -0.054 0.000 1.205 93 P CA -0.179 62.950 63.100 0.048 0.000 0.771 93 P CB 0.545 32.359 31.700 0.190 0.000 0.858 94 I N -1.635 118.777 120.570 -0.263 0.000 2.800 94 I HA -0.217 3.953 4.170 -0.000 0.000 0.266 94 I C 0.712 176.593 176.117 -0.394 0.000 1.249 94 I CA 1.619 62.700 61.300 -0.365 0.000 1.458 94 I CB -0.797 36.911 38.000 -0.486 0.000 1.093 94 I HN 0.125 nan 8.210 nan 0.000 0.466 95 F N 2.368 122.327 119.950 0.015 0.000 2.710 95 F HA 0.365 4.892 4.527 -0.000 0.000 0.298 95 F C 1.940 177.749 175.800 0.016 0.000 1.137 95 F CA 0.019 58.027 58.000 0.013 0.000 1.444 95 F CB -0.681 38.326 39.000 0.011 0.000 1.111 95 F HN 0.017 nan 8.300 nan 0.000 0.580 96 A N 1.185 124.089 122.820 0.140 0.000 2.524 96 A HA 0.352 4.672 4.320 -0.000 0.000 0.250 96 A C 0.824 178.450 177.584 0.070 0.000 1.078 96 A CA 0.180 52.276 52.037 0.100 0.000 0.761 96 A CB -0.447 18.600 19.000 0.078 0.000 1.012 96 A HN 0.321 nan 8.150 nan 0.000 0.500 97 T N 0.660 115.253 114.554 0.064 0.000 2.849 97 T HA 0.245 4.595 4.350 -0.000 0.000 0.276 97 T C 1.030 175.752 174.700 0.036 0.000 0.971 97 T CA -0.269 61.859 62.100 0.047 0.000 0.949 97 T CB 0.461 69.355 68.868 0.043 0.000 1.093 97 T HN 0.479 nan 8.240 nan 0.000 0.545 98 N N 0.426 119.143 118.700 0.029 0.000 2.149 98 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 98 N C 2.158 177.677 175.510 0.015 0.000 1.019 98 N CA 1.452 54.515 53.050 0.022 0.000 0.857 98 N CB -0.755 37.743 38.487 0.018 0.000 0.997 98 N HN 0.600 nan 8.380 nan 0.000 0.426 99 S N 0.632 116.341 115.700 0.016 0.000 2.356 99 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 99 S C 1.232 175.839 174.600 0.012 0.000 1.032 99 S CA 1.080 59.287 58.200 0.011 0.000 1.005 99 S CB -0.315 62.892 63.200 0.013 0.000 0.867 99 S HN 0.362 nan 8.310 nan 0.000 0.449 100 D N 0.972 121.385 120.400 0.021 0.000 2.123 100 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 100 D C 2.063 178.372 176.300 0.016 0.000 0.992 100 D CA 0.994 55.008 54.000 0.024 0.000 0.833 100 D CB -0.552 40.272 40.800 0.040 0.000 0.954 100 D HN 0.368 nan 8.370 nan 0.000 0.455 101 C N 0.928 120.238 119.300 0.016 0.000 2.435 101 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 101 C C 2.557 177.535 174.990 -0.020 0.000 1.321 101 C CA 0.224 59.243 59.018 0.001 0.000 1.752 101 C CB -0.765 26.980 27.740 0.009 0.000 1.959 101 C HN 0.396 nan 8.230 nan 0.000 0.500 102 E N 0.457 120.648 120.200 -0.014 0.000 2.106 102 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 102 E C 2.063 178.649 176.600 -0.023 0.000 0.984 102 E CA 0.825 57.212 56.400 -0.023 0.000 0.806 102 E CB -0.212 29.479 29.700 -0.015 0.000 0.750 102 E HN 0.645 nan 8.360 nan 0.000 0.458 103 L N 0.889 122.104 121.223 -0.013 0.000 2.056 103 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 103 L C 2.195 179.056 176.870 -0.016 0.000 1.078 103 L CA 0.980 55.813 54.840 -0.012 0.000 0.749 103 L CB -0.029 42.029 42.059 -0.003 0.000 0.901 103 L HN 0.120 nan 8.230 nan 0.000 0.433 104 I N -1.126 119.434 120.570 -0.016 0.000 2.361 104 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 104 I C 2.284 178.377 176.117 -0.039 0.000 1.133 104 I CA 0.905 62.193 61.300 -0.021 0.000 1.413 104 I CB -0.223 37.767 38.000 -0.017 0.000 1.073 104 I HN 0.111 nan 8.210 nan 0.000 0.424 105 V N 0.769 120.652 119.914 -0.051 0.000 2.379 105 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 105 V C 2.381 178.445 176.094 -0.050 0.000 1.044 105 V CA 1.677 63.937 62.300 -0.066 0.000 1.036 105 V CB -0.606 31.171 31.823 -0.078 0.000 0.664 105 V HN 0.372 nan 8.190 nan 0.000 0.453 106 K N 0.412 120.789 120.400 -0.038 0.000 2.097 106 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 106 K C 2.315 178.899 176.600 -0.026 0.000 1.049 106 K CA 1.447 57.716 56.287 -0.030 0.000 0.933 106 K CB -0.418 32.068 32.500 -0.023 0.000 0.717 106 K HN 0.470 nan 8.250 nan 0.000 0.442 107 A N 1.399 124.205 122.820 -0.023 0.000 1.908 107 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 107 A C 2.134 179.706 177.584 -0.020 0.000 1.181 107 A CA 1.579 53.605 52.037 -0.018 0.000 0.627 107 A CB -0.459 18.533 19.000 -0.014 0.000 0.818 107 A HN 0.193 nan 8.150 nan 0.000 0.445 108 M N -0.979 118.605 119.600 -0.028 0.000 2.175 108 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 108 M C 2.420 178.704 176.300 -0.028 0.000 1.063 108 M CA 1.541 56.824 55.300 -0.029 0.000 1.119 108 M CB -0.426 32.149 32.600 -0.042 0.000 1.377 108 M HN 0.515 nan 8.290 nan 0.000 0.415 109 Q N -0.191 119.590 119.800 -0.032 0.000 2.046 109 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 109 Q C 2.272 178.259 176.000 -0.022 0.000 0.975 109 Q CA 1.447 57.233 55.803 -0.030 0.000 0.836 109 Q CB -0.452 28.266 28.738 -0.034 0.000 0.896 109 Q HN 0.661 nan 8.270 nan 0.000 0.428 110 G N 1.469 110.257 108.800 -0.020 0.000 2.440 110 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 110 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 110 G C 1.431 176.322 174.900 -0.015 0.000 1.154 110 G CA 0.755 45.845 45.100 -0.017 0.000 0.767 110 G HN 0.257 nan 8.290 nan 0.000 0.552 111 L N 0.164 121.379 121.223 -0.014 0.000 2.043 111 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 111 L C 2.273 179.137 176.870 -0.011 0.000 1.075 111 L CA 1.622 56.455 54.840 -0.012 0.000 0.752 111 L CB -0.171 41.882 42.059 -0.010 0.000 0.891 111 L HN 0.225 nan 8.230 nan 0.000 0.432 112 L N -0.995 120.222 121.223 -0.011 0.000 2.607 112 L HA 0.116 4.456 4.340 -0.000 0.000 0.228 112 L C 0.988 177.853 176.870 -0.008 0.000 1.123 112 L CA -0.250 54.586 54.840 -0.008 0.000 0.890 112 L CB -0.385 41.671 42.059 -0.006 0.000 1.103 112 L HN 0.105 nan 8.230 nan 0.000 0.468 113 K N 1.401 121.794 120.400 -0.011 0.000 2.485 113 K HA -0.074 4.246 4.320 -0.000 0.000 0.277 113 K C -0.210 176.385 176.600 -0.008 0.000 0.990 113 K CA -0.167 56.114 56.287 -0.011 0.000 0.994 113 K CB 0.482 32.974 32.500 -0.012 0.000 0.906 113 K HN -0.117 nan 8.250 nan 0.000 0.488 114 D N 1.827 122.223 120.400 -0.007 0.000 2.493 114 D HA 0.096 4.736 4.640 -0.000 0.000 0.240 114 D C 0.957 177.254 176.300 -0.006 0.000 1.142 114 D CA 2.104 56.102 54.000 -0.005 0.000 0.872 114 D CB 0.399 41.197 40.800 -0.003 0.000 1.173 114 D HN 0.711 nan 8.370 nan 0.000 0.467 115 G N 2.708 111.505 108.800 -0.005 0.000 2.213 115 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 115 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 115 G C 0.485 175.377 174.900 -0.014 0.000 0.991 115 G CA -0.260 44.836 45.100 -0.008 0.000 0.629 115 G HN 0.559 nan 8.290 nan 0.000 0.517 116 N N 1.347 120.038 118.700 -0.015 0.000 2.445 116 N HA 0.433 5.173 4.740 -0.000 0.000 0.264 116 N C -1.008 174.486 175.510 -0.027 0.000 1.227 116 N CA -1.268 51.769 53.050 -0.021 0.000 0.963 116 N CB 0.857 39.333 38.487 -0.018 0.000 1.188 116 N HN 0.004 nan 8.380 nan 0.000 0.491 117 P HA -0.174 nan 4.420 nan 0.000 0.212 117 P C 1.466 178.743 177.300 -0.037 0.000 1.174 117 P CA 1.215 64.284 63.100 -0.053 0.000 0.934 117 P CB 0.168 31.832 31.700 -0.060 0.000 0.791 118 I N -0.208 120.347 120.570 -0.025 0.000 2.087 118 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 118 I C -0.400 175.715 176.117 -0.004 0.000 1.054 118 I CA 2.636 63.928 61.300 -0.012 0.000 1.311 118 I CB -3.215 34.781 38.000 -0.007 0.000 1.024 118 I HN 0.136 nan 8.210 nan 0.000 0.402 119 P HA -0.079 nan 4.420 nan 0.000 0.218 119 P C 1.801 179.105 177.300 0.006 0.000 1.149 119 P CA 1.449 64.551 63.100 0.003 0.000 0.817 119 P CB -0.035 31.666 31.700 0.001 0.000 0.785 120 S N 0.301 116.001 115.700 0.000 0.000 2.383 120 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 120 S C 2.242 176.855 174.600 0.021 0.000 1.026 120 S CA 1.271 59.475 58.200 0.007 0.000 0.981 120 S CB -0.852 62.345 63.200 -0.005 0.000 0.818 120 S HN 0.212 nan 8.310 nan 0.000 0.472 121 A N 1.612 124.441 122.820 0.015 0.000 1.873 121 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 121 A C 2.064 179.673 177.584 0.042 0.000 1.186 121 A CA 0.993 53.054 52.037 0.039 0.000 0.616 121 A CB -0.690 18.323 19.000 0.022 0.000 0.823 121 A HN 0.445 nan 8.150 nan 0.000 0.442 122 I N -0.002 120.584 120.570 0.027 0.000 2.163 122 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 122 I C 2.904 179.035 176.117 0.024 0.000 1.085 122 I CA 1.237 62.552 61.300 0.025 0.000 1.347 122 I CB -0.329 37.683 38.000 0.020 0.000 1.044 122 I HN 0.349 nan 8.210 nan 0.000 0.408 123 A N 0.356 123.190 122.820 0.023 0.000 2.070 123 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 123 A C 2.091 179.690 177.584 0.024 0.000 1.159 123 A CA 1.671 53.720 52.037 0.021 0.000 0.656 123 A CB -0.526 18.486 19.000 0.020 0.000 0.800 123 A HN 0.461 nan 8.150 nan 0.000 0.453 124 A N -1.279 121.561 122.820 0.034 0.000 2.500 124 A HA 0.358 4.678 4.320 -0.000 0.000 0.267 124 A C 0.662 178.266 177.584 0.033 0.000 1.290 124 A CA 0.093 52.153 52.037 0.038 0.000 0.928 124 A CB -0.326 18.711 19.000 0.062 0.000 1.066 124 A HN 0.387 nan 8.150 nan 0.000 0.516 125 N N -0.006 118.709 118.700 0.026 0.000 2.725 125 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 125 N C -0.197 175.331 175.510 0.030 0.000 1.103 125 N CA 1.277 54.338 53.050 0.018 0.000 0.707 125 N CB -1.126 37.363 38.487 0.003 0.000 1.043 125 N HN 0.497 nan 8.380 nan 0.000 0.553 126 S N -1.697 114.037 115.700 0.057 0.000 2.759 126 S HA 0.867 5.337 4.470 -0.000 0.000 0.310 126 S C 0.913 175.572 174.600 0.099 0.000 1.123 126 S CA -0.141 58.114 58.200 0.093 0.000 0.959 126 S CB 2.326 65.634 63.200 0.180 0.000 1.172 126 S HN 0.389 nan 8.310 nan 0.000 0.539 127 G N -0.096 108.788 108.800 0.141 0.000 3.119 127 G HA2 0.628 4.588 3.960 -0.000 0.000 0.206 127 G HA3 0.628 4.588 3.960 -0.000 0.000 0.206 127 G C -1.036 173.949 174.900 0.141 0.000 1.313 127 G CA -0.546 44.620 45.100 0.110 0.000 1.010 127 G HN 0.493 nan 8.290 nan 0.000 0.578 128 I N 0.742 121.364 120.570 0.086 0.000 2.428 128 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 128 I C -0.349 175.818 176.117 0.083 0.000 0.985 128 I CA -0.635 60.662 61.300 -0.004 0.000 1.260 128 I CB 0.571 38.552 38.000 -0.033 0.000 1.389 128 I HN 0.674 nan 8.210 nan 0.000 0.484 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758