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 2c4y_1_C 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 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N 0.362 116.121 115.700 0.097 0.000 2.560 2 S HA 0.506 4.976 4.470 0.000 0.000 0.283 2 S C -0.439 174.256 174.600 0.158 0.000 1.141 2 S CA 0.144 58.428 58.200 0.140 0.000 0.902 2 S CB 0.860 64.152 63.200 0.153 0.000 1.104 2 S HN 1.660 nan 8.310 nan 0.000 0.454 3 N N 2.487 121.309 118.700 0.204 0.000 2.184 3 N HA 0.122 4.862 4.740 0.000 0.000 0.206 3 N C -0.119 175.619 175.510 0.380 0.000 1.151 3 N CA -0.161 53.021 53.050 0.219 0.000 0.878 3 N CB -0.093 38.492 38.487 0.165 0.000 1.014 3 N HN 0.413 nan 8.380 nan 0.000 0.512 4 F N 3.400 123.458 119.950 0.179 0.000 2.669 4 F HA 0.359 4.886 4.527 0.000 0.000 0.353 4 F C 0.204 176.121 175.800 0.195 0.000 1.192 4 F CA -0.881 57.211 58.000 0.153 0.000 1.317 4 F CB -0.948 38.041 39.000 -0.017 0.000 1.652 4 F HN 0.023 nan 8.300 nan 0.000 0.608 5 T N -0.952 113.799 114.554 0.329 0.000 2.905 5 T HA 0.346 4.696 4.350 0.000 0.000 0.283 5 T C -0.295 174.635 174.700 0.383 0.000 1.031 5 T CA -0.924 61.296 62.100 0.200 0.000 1.002 5 T CB 1.587 70.556 68.868 0.169 0.000 1.200 5 T HN 0.400 nan 8.240 nan 0.000 0.560 6 Q N 0.359 120.283 119.800 0.206 0.000 2.373 6 Q HA 0.520 4.860 4.340 0.000 0.000 0.255 6 Q C -1.213 174.927 176.000 0.233 0.000 0.980 6 Q CA -0.663 55.243 55.803 0.172 0.000 0.882 6 Q CB 0.263 29.026 28.738 0.042 0.000 1.249 6 Q HN 0.693 nan 8.270 nan 0.000 0.438 7 F N -0.615 119.319 119.950 -0.027 0.000 2.741 7 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 7 F C -1.897 173.836 175.800 -0.112 0.000 1.149 7 F CA -1.342 56.608 58.000 -0.083 0.000 0.930 7 F CB 0.665 39.585 39.000 -0.133 0.000 1.312 7 F HN 0.165 nan 8.300 nan 0.000 0.450 8 V N 3.579 123.534 119.914 0.068 0.000 2.427 8 V HA 0.107 4.227 4.120 0.000 0.000 0.268 8 V C 0.635 176.732 176.094 0.005 0.000 1.046 8 V CA -0.065 62.202 62.300 -0.055 0.000 0.970 8 V CB 0.699 32.515 31.823 -0.012 0.000 1.001 8 V HN 0.897 nan 8.190 nan 0.000 0.476 9 L N 6.611 127.710 121.223 -0.207 0.000 2.145 9 L HA 0.267 4.607 4.340 0.000 0.000 0.201 9 L C 0.701 177.523 176.870 -0.081 0.000 1.075 9 L CA 1.681 56.453 54.840 -0.112 0.000 0.773 9 L CB 0.496 42.397 42.059 -0.263 0.000 0.936 9 L HN 0.434 nan 8.230 nan 0.000 0.451 10 V N 1.133 120.949 119.914 -0.164 0.000 2.409 10 V HA 0.349 4.469 4.120 0.000 0.000 0.291 10 V C -1.151 174.886 176.094 -0.095 0.000 1.020 10 V CA -0.879 61.353 62.300 -0.114 0.000 0.848 10 V CB 1.333 33.063 31.823 -0.154 0.000 0.990 10 V HN 0.133 nan 8.190 nan 0.000 0.430 11 D N 4.083 124.452 120.400 -0.051 0.000 2.329 11 D HA 0.289 4.929 4.640 0.000 0.000 0.232 11 D C -0.428 175.853 176.300 -0.032 0.000 1.088 11 D CA -0.325 53.651 54.000 -0.041 0.000 0.835 11 D CB 0.868 41.654 40.800 -0.024 0.000 1.078 11 D HN 0.474 nan 8.370 nan 0.000 0.495 12 N N 3.488 122.166 118.700 -0.036 0.000 2.918 12 N HA 0.348 5.088 4.740 0.000 0.000 0.270 12 N C 0.896 176.392 175.510 -0.023 0.000 1.536 12 N CA -0.096 52.939 53.050 -0.026 0.000 0.877 12 N CB 1.151 39.621 38.487 -0.028 0.000 1.190 12 N HN 0.744 nan 8.380 nan 0.000 0.492 13 G N 1.691 110.480 108.800 -0.018 0.000 2.602 13 G HA2 -0.363 3.597 3.960 0.000 0.000 0.310 13 G HA3 -0.363 3.597 3.960 0.000 0.000 0.310 13 G C 0.723 175.611 174.900 -0.020 0.000 1.183 13 G CA 0.459 45.550 45.100 -0.016 0.000 0.979 13 G HN 0.558 nan 8.290 nan 0.000 0.545 14 G N -0.587 108.201 108.800 -0.020 0.000 2.944 14 G HA2 0.532 4.492 3.960 0.000 0.000 0.223 14 G HA3 0.532 4.492 3.960 0.000 0.000 0.223 14 G C 0.581 175.465 174.900 -0.027 0.000 1.071 14 G CA 1.616 46.702 45.100 -0.022 0.000 0.806 14 G HN 1.785 nan 8.290 nan 0.000 0.538 15 T N -2.964 111.574 114.554 -0.026 0.000 2.812 15 T HA 0.542 4.892 4.350 0.000 0.000 0.282 15 T C 0.865 175.546 174.700 -0.031 0.000 0.990 15 T CA 0.224 62.307 62.100 -0.027 0.000 0.960 15 T CB 1.760 70.616 68.868 -0.020 0.000 0.948 15 T HN 1.191 nan 8.240 nan 0.000 0.438 16 G N 2.239 111.016 108.800 -0.039 0.000 2.176 16 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 16 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 16 G C -0.319 174.540 174.900 -0.068 0.000 0.986 16 G CA -0.308 44.766 45.100 -0.044 0.000 0.643 16 G HN 0.838 nan 8.290 nan 0.000 0.522 17 D N 0.434 120.791 120.400 -0.073 0.000 2.488 17 D HA 0.372 5.012 4.640 0.000 0.000 0.238 17 D C 0.665 176.872 176.300 -0.154 0.000 1.138 17 D CA 0.281 54.221 54.000 -0.100 0.000 0.873 17 D CB 1.526 42.278 40.800 -0.081 0.000 1.183 17 D HN 0.191 nan 8.370 nan 0.000 0.458 18 V N 3.289 123.065 119.914 -0.230 0.000 2.364 18 V HA 0.231 4.351 4.120 0.000 0.000 0.272 18 V C 0.597 176.486 176.094 -0.342 0.000 1.036 18 V CA -0.305 61.775 62.300 -0.367 0.000 0.880 18 V CB 1.324 32.730 31.823 -0.695 0.000 0.991 18 V HN 0.467 nan 8.190 nan 0.000 0.460 19 T N 4.681 119.064 114.554 -0.285 0.000 2.824 19 T HA 0.539 4.889 4.350 0.000 0.000 0.280 19 T C -0.484 174.032 174.700 -0.306 0.000 0.995 19 T CA -0.271 61.660 62.100 -0.281 0.000 1.009 19 T CB 1.884 70.645 68.868 -0.177 0.000 0.955 19 T HN 0.367 nan 8.240 nan 0.000 0.452 20 V N 2.599 122.248 119.914 -0.442 0.000 2.513 20 V HA 0.832 4.952 4.120 0.000 0.000 0.299 20 V C -0.347 175.635 176.094 -0.186 0.000 1.035 20 V CA -0.498 61.596 62.300 -0.344 0.000 0.889 20 V CB 1.428 32.934 31.823 -0.529 0.000 0.988 20 V HN 1.087 nan 8.190 nan 0.000 0.440 21 A N 7.386 130.204 122.820 -0.003 0.000 2.380 21 A HA 0.963 5.283 4.320 0.000 0.000 0.315 21 A C -2.891 174.689 177.584 -0.005 0.000 1.101 21 A CA -2.062 49.999 52.037 0.040 0.000 0.771 21 A CB 1.727 20.702 19.000 -0.042 0.000 1.287 21 A HN 0.652 nan 8.150 nan 0.000 0.436 22 P HA 0.048 nan 4.420 nan 0.000 0.266 22 P C 0.614 177.701 177.300 -0.355 0.000 1.193 22 P CA 0.906 63.527 63.100 -0.799 0.000 0.770 22 P CB 0.905 31.748 31.700 -1.428 0.000 0.836 23 S N 0.993 116.575 115.700 -0.196 0.000 2.784 23 S HA 0.152 4.622 4.470 0.000 0.000 0.266 23 S C 0.180 174.816 174.600 0.059 0.000 1.079 23 S CA -0.137 58.041 58.200 -0.037 0.000 0.989 23 S CB -0.009 63.192 63.200 0.002 0.000 0.926 23 S HN 0.554 nan 8.310 nan 0.000 0.497 24 N N -0.851 117.934 118.700 0.141 0.000 2.504 24 N HA 0.419 5.159 4.740 0.000 0.000 0.268 24 N C -2.394 173.229 175.510 0.189 0.000 1.184 24 N CA -0.432 52.716 53.050 0.163 0.000 0.875 24 N CB 1.650 40.193 38.487 0.094 0.000 1.630 24 N HN 0.130 nan 8.380 nan 0.000 0.486 25 F N 2.415 122.331 119.950 -0.056 0.000 2.566 25 F HA 0.522 5.049 4.527 -0.000 0.000 0.352 25 F C -0.945 174.769 175.800 -0.143 0.000 1.534 25 F CA -0.656 57.201 58.000 -0.239 0.000 1.097 25 F CB -0.012 38.695 39.000 -0.489 0.000 1.488 25 F HN 0.498 nan 8.300 nan 0.000 0.562 26 A N 1.307 124.222 122.820 0.158 0.000 2.310 26 A HA 0.513 4.833 4.320 0.000 0.000 0.299 26 A C 0.578 178.192 177.584 0.050 0.000 1.147 26 A CA -0.154 51.913 52.037 0.049 0.000 0.818 26 A CB -0.005 19.019 19.000 0.039 0.000 1.096 26 A HN 0.649 nan 8.150 nan 0.000 0.495 27 N N 0.690 119.382 118.700 -0.015 0.000 2.727 27 N HA -0.189 4.551 4.740 0.000 0.000 0.249 27 N C 0.804 176.328 175.510 0.023 0.000 1.048 27 N CA 1.146 54.191 53.050 -0.009 0.000 0.714 27 N CB -1.195 37.298 38.487 0.010 0.000 0.959 27 N HN 1.987 nan 8.380 nan 0.000 0.544 28 G N -1.912 106.895 108.800 0.013 0.000 2.187 28 G HA2 -0.313 3.647 3.960 0.000 0.000 0.261 28 G HA3 -0.313 3.647 3.960 0.000 0.000 0.261 28 G C 0.015 175.079 174.900 0.274 0.000 1.000 28 G CA 0.481 45.661 45.100 0.134 0.000 0.718 28 G HN 0.497 nan 8.290 nan 0.000 0.519 29 V N 0.613 120.682 119.914 0.257 0.000 2.350 29 V HA 0.755 4.875 4.120 0.000 0.000 0.285 29 V C 0.637 176.712 176.094 -0.032 0.000 1.014 29 V CA -0.529 61.839 62.300 0.114 0.000 0.831 29 V CB 1.292 33.166 31.823 0.084 0.000 1.000 29 V HN 0.971 nan 8.190 nan 0.000 0.433 30 A N 4.264 126.833 122.820 -0.417 0.000 2.354 30 A HA 0.702 5.022 4.320 0.000 0.000 0.269 30 A C -0.050 177.334 177.584 -0.333 0.000 1.109 30 A CA -0.249 51.237 52.037 -0.918 0.000 0.800 30 A CB 0.616 18.762 19.000 -1.424 0.000 1.045 30 A HN 0.870 nan 8.150 nan 0.000 0.489 31 E N 2.062 122.097 120.200 -0.275 0.000 2.272 31 E HA 0.464 4.814 4.350 0.000 0.000 0.269 31 E C -1.710 174.883 176.600 -0.011 0.000 0.877 31 E CA -0.551 55.868 56.400 0.032 0.000 0.755 31 E CB 1.263 31.008 29.700 0.074 0.000 1.192 31 E HN 0.745 nan 8.360 nan 0.000 0.422 32 W N 5.055 126.437 121.300 0.136 0.000 2.785 32 W HA 0.520 5.180 4.660 -0.000 0.000 0.333 32 W C -0.664 175.859 176.519 0.008 0.000 1.062 32 W CA -0.771 56.603 57.345 0.048 0.000 1.233 32 W CB 1.764 31.245 29.460 0.034 0.000 1.413 32 W HN 0.371 nan 8.180 nan 0.000 0.489 33 I N 1.923 122.600 120.570 0.178 0.000 2.769 33 I HA 0.177 4.347 4.170 0.000 0.000 0.298 33 I C 0.490 176.634 176.117 0.044 0.000 1.128 33 I CA -0.819 60.543 61.300 0.103 0.000 1.031 33 I CB 1.826 39.869 38.000 0.071 0.000 1.235 33 I HN 0.295 nan 8.210 nan 0.000 0.423 34 S N 2.863 118.588 115.700 0.043 0.000 2.632 34 S HA 0.431 4.901 4.470 0.000 0.000 0.267 34 S C 0.279 174.881 174.600 0.002 0.000 1.276 34 S CA -0.430 57.765 58.200 -0.009 0.000 0.998 34 S CB 1.649 64.854 63.200 0.007 0.000 0.953 34 S HN 0.620 nan 8.310 nan 0.000 0.547 35 S N 0.984 116.671 115.700 -0.022 0.000 2.634 35 S HA 0.406 4.876 4.470 0.000 0.000 0.261 35 S C 0.348 174.947 174.600 -0.002 0.000 1.271 35 S CA -0.146 58.045 58.200 -0.014 0.000 0.985 35 S CB -0.677 62.507 63.200 -0.027 0.000 0.968 35 S HN 0.871 nan 8.310 nan 0.000 0.568 36 N N -0.391 118.306 118.700 -0.005 0.000 6.802 36 N HA -0.179 4.561 4.740 0.000 0.000 0.414 36 N C -0.848 174.662 175.510 0.000 0.000 0.936 36 N CA 0.757 53.805 53.050 -0.003 0.000 1.204 36 N CB -1.266 37.218 38.487 -0.004 0.000 0.839 36 N HN 0.673 nan 8.380 nan 0.000 0.278 37 S N 0.921 116.619 115.700 -0.003 0.000 2.931 37 S HA -0.144 4.326 4.470 0.000 0.000 0.342 37 S C 1.529 176.129 174.600 -0.001 0.000 1.220 37 S CA 0.573 58.770 58.200 -0.004 0.000 1.045 37 S CB 0.549 63.742 63.200 -0.012 0.000 0.758 37 S HN 0.542 nan 8.310 nan 0.000 0.508 38 R N 3.923 124.425 120.500 0.003 0.000 2.127 38 R HA -0.129 4.211 4.340 0.000 0.000 0.238 38 R C 2.250 178.550 176.300 -0.000 0.000 1.134 38 R CA 2.176 58.281 56.100 0.009 0.000 0.975 38 R CB -0.961 29.347 30.300 0.013 0.000 0.865 38 R HN 0.726 nan 8.270 nan 0.000 0.447 39 S N -0.612 115.083 115.700 -0.009 0.000 2.423 39 S HA -0.131 4.339 4.470 0.000 0.000 0.231 39 S C 1.358 175.930 174.600 -0.047 0.000 1.014 39 S CA 1.002 59.190 58.200 -0.020 0.000 0.965 39 S CB -0.144 63.045 63.200 -0.019 0.000 0.785 39 S HN 0.576 nan 8.310 nan 0.000 0.495 40 Q N 0.582 120.353 119.800 -0.047 0.000 2.179 40 Q HA 0.516 4.856 4.340 0.000 0.000 0.213 40 Q C 0.278 176.241 176.000 -0.061 0.000 0.833 40 Q CA -0.058 55.699 55.803 -0.078 0.000 0.990 40 Q CB 0.837 29.538 28.738 -0.062 0.000 1.132 40 Q HN 0.650 nan 8.270 nan 0.000 0.493 41 A N 0.394 123.200 122.820 -0.023 0.000 2.304 41 A HA 0.416 4.736 4.320 0.000 0.000 0.271 41 A C -0.950 176.651 177.584 0.028 0.000 1.091 41 A CA -0.273 51.792 52.037 0.048 0.000 0.812 41 A CB 0.258 19.290 19.000 0.053 0.000 1.056 41 A HN 0.168 nan 8.150 nan 0.000 0.489 42 Y N 0.460 120.726 120.300 -0.057 0.000 2.301 42 Y HA 0.479 5.029 4.550 0.000 0.000 0.325 42 Y C 0.671 176.558 175.900 -0.021 0.000 1.203 42 Y CA 0.389 58.454 58.100 -0.058 0.000 1.255 42 Y CB 1.154 39.569 38.460 -0.075 0.000 1.232 42 Y HN 0.673 nan 8.280 nan 0.000 0.501 43 K N 1.734 122.215 120.400 0.134 0.000 2.422 43 K HA 0.791 5.111 4.320 0.000 0.000 0.251 43 K C -2.166 174.534 176.600 0.167 0.000 0.933 43 K CA -0.649 55.722 56.287 0.140 0.000 0.798 43 K CB 1.603 34.165 32.500 0.103 0.000 1.238 43 K HN 0.489 nan 8.250 nan 0.000 0.428 44 V N 2.480 122.541 119.914 0.245 0.000 2.686 44 V HA 0.469 4.589 4.120 0.000 0.000 0.306 44 V C -0.675 175.681 176.094 0.437 0.000 1.065 44 V CA -0.731 61.738 62.300 0.281 0.000 0.894 44 V CB 1.840 33.794 31.823 0.218 0.000 1.004 44 V HN 1.015 nan 8.190 nan 0.000 0.424 45 T N 0.373 115.131 114.554 0.340 0.000 2.906 45 T HA 0.790 5.140 4.350 0.000 0.000 0.295 45 T C -0.894 173.991 174.700 0.308 0.000 1.061 45 T CA -0.755 61.548 62.100 0.338 0.000 1.000 45 T CB 1.844 70.835 68.868 0.205 0.000 1.103 45 T HN 0.923 nan 8.240 nan 0.000 0.486 46 C N 2.260 121.736 119.300 0.293 0.000 3.082 46 C HA 0.927 5.387 4.460 0.000 0.000 0.324 46 C C -1.078 173.991 174.990 0.133 0.000 1.210 46 C CA 0.250 59.410 59.018 0.238 0.000 1.366 46 C CB 0.782 28.724 27.740 0.336 0.000 1.756 46 C HN 1.578 nan 8.230 nan 0.000 0.485 47 S N 3.162 118.938 115.700 0.127 0.000 2.567 47 S HA 0.845 5.315 4.470 0.000 0.000 0.270 47 S C -1.458 173.138 174.600 -0.008 0.000 1.152 47 S CA -0.581 57.659 58.200 0.066 0.000 0.835 47 S CB 1.044 64.280 63.200 0.060 0.000 1.115 47 S HN 1.507 nan 8.310 nan 0.000 0.459 48 V N 0.558 120.411 119.914 -0.102 0.000 2.823 48 V HA 0.950 5.070 4.120 0.000 0.000 0.312 48 V C -0.334 175.655 176.094 -0.176 0.000 1.072 48 V CA -1.005 61.113 62.300 -0.304 0.000 0.937 48 V CB 1.503 33.022 31.823 -0.508 0.000 1.013 48 V HN 1.321 nan 8.190 nan 0.000 0.430 49 R N 1.419 121.810 120.500 -0.181 0.000 2.692 49 R HA 0.615 4.955 4.340 0.000 0.000 0.269 49 R C -1.377 174.860 176.300 -0.106 0.000 1.030 49 R CA -0.965 55.071 56.100 -0.108 0.000 0.882 49 R CB 1.815 32.078 30.300 -0.063 0.000 1.250 49 R HN 0.525 nan 8.270 nan 0.000 0.465 50 Q N 1.494 121.247 119.800 -0.079 0.000 2.402 50 Q HA 0.121 4.461 4.340 0.000 0.000 0.238 50 Q C 0.563 176.534 176.000 -0.049 0.000 1.126 50 Q CA 0.364 56.126 55.803 -0.068 0.000 0.904 50 Q CB 1.052 29.754 28.738 -0.060 0.000 1.357 50 Q HN 0.787 nan 8.270 nan 0.000 0.491 51 S N 1.427 117.101 115.700 -0.043 0.000 2.399 51 S HA -0.054 4.416 4.470 0.000 0.000 0.231 51 S C 0.796 175.385 174.600 -0.017 0.000 1.022 51 S CA 0.765 58.951 58.200 -0.024 0.000 0.983 51 S CB -0.109 63.083 63.200 -0.012 0.000 0.803 51 S HN 0.639 nan 8.310 nan 0.000 0.480 52 S N -1.096 114.591 115.700 -0.022 0.000 2.727 52 S HA 0.786 5.256 4.470 0.000 0.000 0.278 52 S C 0.877 175.462 174.600 -0.026 0.000 1.186 52 S CA -0.358 57.833 58.200 -0.016 0.000 0.836 52 S CB 0.678 63.876 63.200 -0.003 0.000 1.186 52 S HN 0.584 nan 8.310 nan 0.000 0.499 53 A N 0.604 123.413 122.820 -0.018 0.000 1.908 53 A HA -0.066 4.254 4.320 0.000 0.000 0.218 53 A C 1.982 179.533 177.584 -0.055 0.000 1.181 53 A CA 1.836 53.857 52.037 -0.026 0.000 0.627 53 A CB -1.024 17.973 19.000 -0.005 0.000 0.818 53 A HN 0.780 nan 8.150 nan 0.000 0.445 54 Q N -0.881 118.894 119.800 -0.042 0.000 2.319 54 Q HA 0.135 4.475 4.340 0.000 0.000 0.209 54 Q C -0.587 175.350 176.000 -0.105 0.000 0.884 54 Q CA -0.107 55.638 55.803 -0.096 0.000 0.938 54 Q CB 0.311 29.063 28.738 0.023 0.000 1.098 54 Q HN 0.532 nan 8.270 nan 0.000 0.517 55 N N 0.953 119.620 118.700 -0.056 0.000 2.272 55 N HA 0.380 5.120 4.740 0.000 0.000 0.305 55 N C -0.848 174.633 175.510 -0.049 0.000 1.103 55 N CA -0.407 52.619 53.050 -0.039 0.000 0.791 55 N CB 1.807 40.293 38.487 -0.001 0.000 1.356 55 N HN -0.040 nan 8.380 nan 0.000 0.486 56 R N 0.762 121.236 120.500 -0.043 0.000 2.637 56 R HA 0.432 4.772 4.340 0.000 0.000 0.291 56 R C -0.478 175.794 176.300 -0.046 0.000 0.963 56 R CA -0.677 55.378 56.100 -0.076 0.000 0.901 56 R CB 2.264 32.506 30.300 -0.097 0.000 1.160 56 R HN 0.446 nan 8.270 nan 0.000 0.457 57 K N 2.658 123.001 120.400 -0.096 0.000 2.507 57 K HA 0.275 4.595 4.320 0.000 0.000 0.252 57 K C -1.550 175.008 176.600 -0.070 0.000 0.943 57 K CA -0.544 55.731 56.287 -0.020 0.000 0.808 57 K CB 1.056 33.558 32.500 0.003 0.000 1.142 57 K HN 0.409 nan 8.250 nan 0.000 0.426 58 Y N 1.315 121.626 120.300 0.018 0.000 2.308 58 Y HA 0.265 4.815 4.550 0.000 0.000 0.329 58 Y C 0.258 176.176 175.900 0.030 0.000 1.111 58 Y CA -0.090 58.025 58.100 0.025 0.000 1.179 58 Y CB 2.124 40.596 38.460 0.020 0.000 1.201 58 Y HN 0.387 nan 8.280 nan 0.000 0.483 59 T N 5.393 120.055 114.554 0.180 0.000 2.864 59 T HA 0.575 4.925 4.350 0.000 0.000 0.299 59 T C -0.552 174.233 174.700 0.142 0.000 1.011 59 T CA -0.498 61.679 62.100 0.129 0.000 0.975 59 T CB 0.100 69.020 68.868 0.088 0.000 0.962 59 T HN 0.357 nan 8.240 nan 0.000 0.448 60 I N 3.122 123.768 120.570 0.127 0.000 2.474 60 I HA 0.541 4.711 4.170 0.000 0.000 0.294 60 I C -0.143 176.041 176.117 0.112 0.000 1.005 60 I CA -0.913 60.459 61.300 0.121 0.000 1.113 60 I CB 1.970 40.021 38.000 0.086 0.000 1.289 60 I HN 0.271 nan 8.210 nan 0.000 0.436 61 K N 4.932 125.410 120.400 0.130 0.000 2.468 61 K HA 0.782 5.102 4.320 0.000 0.000 0.252 61 K C -1.581 175.101 176.600 0.135 0.000 0.932 61 K CA -0.772 55.596 56.287 0.134 0.000 0.794 61 K CB 3.231 35.820 32.500 0.148 0.000 1.241 61 K HN 0.239 nan 8.250 nan 0.000 0.428 62 V N 1.707 121.691 119.914 0.117 0.000 2.789 62 V HA 0.368 4.488 4.120 0.000 0.000 0.311 62 V C -0.927 175.191 176.094 0.041 0.000 1.073 62 V CA -0.859 61.498 62.300 0.095 0.000 0.921 62 V CB 2.162 34.036 31.823 0.085 0.000 1.009 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 E N 1.991 122.184 120.200 -0.012 0.000 2.218 63 E HA 0.580 4.930 4.350 0.000 0.000 0.263 63 E C -1.583 174.874 176.600 -0.239 0.000 0.879 63 E CA -0.484 55.802 56.400 -0.190 0.000 0.762 63 E CB 2.465 32.051 29.700 -0.191 0.000 1.166 63 E HN 0.455 nan 8.360 nan 0.000 0.415 64 V N 5.597 125.329 119.914 -0.303 0.000 2.347 64 V HA 0.376 4.496 4.120 0.000 0.000 0.280 64 V C -2.077 173.724 176.094 -0.488 0.000 1.021 64 V CA -1.663 60.383 62.300 -0.424 0.000 0.847 64 V CB 1.087 32.823 31.823 -0.146 0.000 0.990 64 V HN 0.560 nan 8.190 nan 0.000 0.444 65 P HA 0.404 nan 4.420 nan 0.000 0.285 65 P C -1.238 175.688 177.300 -0.624 0.000 1.269 65 P CA -0.953 61.805 63.100 -0.570 0.000 0.844 65 P CB 1.922 33.322 31.700 -0.501 0.000 1.094 66 K N 2.372 122.288 120.400 -0.806 0.000 2.354 66 K HA 0.271 4.591 4.320 0.000 0.000 0.257 66 K C -0.921 175.333 176.600 -0.578 0.000 1.062 66 K CA -0.766 54.945 56.287 -0.959 0.000 0.971 66 K CB -0.685 30.561 32.500 -2.090 0.000 1.305 66 K HN 0.117 nan 8.250 nan 0.000 0.449 67 V N 3.657 123.356 119.914 -0.357 0.000 2.557 67 V HA 0.374 4.494 4.120 0.000 0.000 0.301 67 V C 0.405 176.389 176.094 -0.184 0.000 1.026 67 V CA 0.709 62.877 62.300 -0.221 0.000 1.137 67 V CB 0.027 31.771 31.823 -0.131 0.000 0.917 67 V HN 0.880 nan 8.190 nan 0.000 0.484 68 A N 4.439 127.170 122.820 -0.149 0.000 2.602 68 A HA 0.821 5.141 4.320 0.000 0.000 0.290 68 A C -0.446 177.097 177.584 -0.068 0.000 1.114 68 A CA -0.638 51.337 52.037 -0.103 0.000 0.683 68 A CB 1.910 20.843 19.000 -0.112 0.000 1.281 68 A HN 0.573 nan 8.150 nan 0.000 0.416 69 T N 1.567 116.094 114.554 -0.045 0.000 2.779 69 T HA 0.498 4.848 4.350 0.000 0.000 0.280 69 T C -0.412 174.275 174.700 -0.021 0.000 0.987 69 T CA -0.156 61.925 62.100 -0.030 0.000 0.966 69 T CB 1.088 69.943 68.868 -0.022 0.000 0.933 69 T HN 0.602 nan 8.240 nan 0.000 0.442 70 Q N 2.559 122.349 119.800 -0.017 0.000 2.278 70 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 70 Q C -1.089 174.909 176.000 -0.005 0.000 0.928 70 Q CA -0.444 55.354 55.803 -0.009 0.000 0.932 70 Q CB 0.782 29.516 28.738 -0.007 0.000 1.221 70 Q HN 0.551 nan 8.270 nan 0.000 0.434 71 T N 3.136 117.690 114.554 -0.001 0.000 2.792 71 T HA 0.537 4.887 4.350 0.000 0.000 0.280 71 T C -1.060 173.641 174.700 0.003 0.000 0.990 71 T CA -0.481 61.619 62.100 0.000 0.000 0.960 71 T CB 1.319 70.187 68.868 0.000 0.000 0.939 71 T HN 0.389 nan 8.240 nan 0.000 0.439 72 V N 2.090 122.006 119.914 0.003 0.000 2.612 72 V HA 0.638 4.758 4.120 0.000 0.000 0.301 72 V C 0.837 176.933 176.094 0.003 0.000 1.059 72 V CA -0.385 61.917 62.300 0.004 0.000 0.886 72 V CB 1.432 33.258 31.823 0.005 0.000 1.007 72 V HN 1.169 nan 8.190 nan 0.000 0.426 73 G N 3.264 112.066 108.800 0.003 0.000 2.179 73 G HA2 0.046 4.006 3.960 0.000 0.000 0.257 73 G HA3 0.046 4.006 3.960 0.000 0.000 0.257 73 G C 1.250 176.151 174.900 0.002 0.000 1.010 73 G CA 0.972 46.074 45.100 0.003 0.000 0.736 73 G HN 2.460 nan 8.290 nan 0.000 0.513 74 G N -3.031 105.770 108.800 0.002 0.000 2.179 74 G HA2 -0.046 3.914 3.960 0.000 0.000 0.260 74 G HA3 -0.046 3.914 3.960 0.000 0.000 0.260 74 G C 0.392 175.292 174.900 0.000 0.000 0.977 74 G CA 0.560 45.661 45.100 0.001 0.000 0.641 74 G HN 1.678 nan 8.290 nan 0.000 0.533 75 V N 2.287 122.202 119.914 0.000 0.000 2.364 75 V HA 0.516 4.636 4.120 0.000 0.000 0.272 75 V C 0.370 176.463 176.094 -0.001 0.000 1.036 75 V CA -0.182 62.118 62.300 -0.000 0.000 0.880 75 V CB 1.302 33.126 31.823 0.000 0.000 0.991 75 V HN 0.531 nan 8.190 nan 0.000 0.460 76 E N 6.298 126.497 120.200 -0.003 0.000 2.166 76 E HA 0.749 5.099 4.350 0.000 0.000 0.275 76 E C -1.383 175.213 176.600 -0.006 0.000 0.941 76 E CA -0.800 55.597 56.400 -0.005 0.000 0.784 76 E CB 2.124 31.821 29.700 -0.006 0.000 1.115 76 E HN 0.490 nan 8.360 nan 0.000 0.399 77 L N 2.954 124.172 121.223 -0.008 0.000 2.354 77 L HA 0.500 4.840 4.340 0.000 0.000 0.269 77 L C -2.435 174.425 176.870 -0.016 0.000 1.005 77 L CA -2.730 52.103 54.840 -0.010 0.000 0.819 77 L CB 2.255 44.310 42.059 -0.008 0.000 1.311 77 L HN 0.422 nan 8.230 nan 0.000 0.423 78 P HA 0.207 nan 4.420 nan 0.000 0.287 78 P C -0.872 176.408 177.300 -0.033 0.000 1.294 78 P CA -0.203 62.880 63.100 -0.028 0.000 0.776 78 P CB 1.177 32.862 31.700 -0.024 0.000 0.889 79 V N 0.587 120.473 119.914 -0.047 0.000 3.084 79 V HA 0.973 5.093 4.120 0.000 0.000 0.311 79 V C -1.177 174.860 176.094 -0.095 0.000 1.311 79 V CA -1.659 60.608 62.300 -0.055 0.000 1.062 79 V CB 1.572 33.372 31.823 -0.038 0.000 1.113 79 V HN 0.392 nan 8.190 nan 0.000 0.468 80 A N -0.460 122.296 122.820 -0.107 0.000 2.304 80 A HA 0.882 5.202 4.320 0.000 0.000 0.314 80 A C 0.955 178.434 177.584 -0.174 0.000 1.187 80 A CA -0.070 51.855 52.037 -0.187 0.000 0.810 80 A CB 1.165 20.055 19.000 -0.183 0.000 1.183 80 A HN 2.095 nan 8.150 nan 0.000 0.487 81 A N 3.154 125.807 122.820 -0.279 0.000 1.908 81 A HA 0.175 4.495 4.320 0.000 0.000 0.218 81 A C 0.880 178.443 177.584 -0.036 0.000 1.181 81 A CA 1.780 53.705 52.037 -0.187 0.000 0.627 81 A CB -0.389 18.436 19.000 -0.292 0.000 0.818 81 A HN 1.451 nan 8.150 nan 0.000 0.445 82 W N -3.877 117.410 121.300 -0.023 0.000 2.937 82 W HA 0.723 5.383 4.660 -0.000 0.000 0.360 82 W C -1.094 175.389 176.519 -0.060 0.000 1.215 82 W CA -1.141 56.199 57.345 -0.009 0.000 1.183 82 W CB 0.460 29.924 29.460 0.008 0.000 1.458 82 W HN -0.079 nan 8.180 nan 0.000 0.574 83 R N 0.871 121.596 120.500 0.374 0.000 2.725 83 R HA 0.509 4.849 4.340 0.000 0.000 0.277 83 R C -0.844 175.507 176.300 0.084 0.000 0.987 83 R CA -0.773 55.349 56.100 0.037 0.000 0.901 83 R CB 2.633 32.730 30.300 -0.338 0.000 1.207 83 R HN 0.411 nan 8.270 nan 0.000 0.463 84 S N 1.626 117.295 115.700 -0.051 0.000 2.462 84 S HA 0.481 4.951 4.470 0.000 0.000 0.294 84 S C -1.346 173.107 174.600 -0.245 0.000 1.144 84 S CA -0.428 57.781 58.200 0.014 0.000 1.088 84 S CB 0.405 63.671 63.200 0.111 0.000 1.009 84 S HN 0.389 nan 8.310 nan 0.000 0.484 85 Y N 3.705 124.048 120.300 0.072 0.000 2.335 85 Y HA 0.569 5.119 4.550 0.000 0.000 0.338 85 Y C -0.200 175.731 175.900 0.051 0.000 0.977 85 Y CA -0.941 57.193 58.100 0.057 0.000 1.114 85 Y CB 1.408 39.898 38.460 0.050 0.000 1.182 85 Y HN 0.524 nan 8.280 nan 0.000 0.463 86 L N 4.807 126.129 121.223 0.165 0.000 2.296 86 L HA 0.560 4.900 4.340 0.000 0.000 0.286 86 L C -1.107 175.839 176.870 0.127 0.000 1.023 86 L CA -0.465 54.447 54.840 0.121 0.000 0.812 86 L CB 0.936 43.045 42.059 0.084 0.000 1.223 86 L HN 0.608 nan 8.230 nan 0.000 0.421 87 N N 6.705 125.467 118.700 0.103 0.000 2.540 87 N HA 0.487 5.227 4.740 0.000 0.000 0.275 87 N C -1.413 174.139 175.510 0.070 0.000 1.053 87 N CA -0.274 52.831 53.050 0.091 0.000 0.876 87 N CB 1.626 40.164 38.487 0.085 0.000 1.284 87 N HN 0.742 nan 8.380 nan 0.000 0.518 88 M N 0.086 119.727 119.600 0.069 0.000 2.464 88 M HA 0.611 5.091 4.480 0.000 0.000 0.308 88 M C -0.937 175.405 176.300 0.069 0.000 1.127 88 M CA -0.672 54.663 55.300 0.058 0.000 0.913 88 M CB 2.767 35.393 32.600 0.043 0.000 1.689 88 M HN -0.031 nan 8.290 nan 0.000 0.445 89 E N 2.714 122.952 120.200 0.064 0.000 2.199 89 E HA 0.577 4.927 4.350 0.000 0.000 0.265 89 E C -1.870 174.777 176.600 0.078 0.000 0.882 89 E CA -0.915 55.532 56.400 0.078 0.000 0.759 89 E CB 3.191 32.929 29.700 0.063 0.000 1.148 89 E HN 0.618 nan 8.360 nan 0.000 0.412 90 L N 2.467 123.760 121.223 0.117 0.000 2.319 90 L HA 0.381 4.721 4.340 0.000 0.000 0.281 90 L C -0.841 176.122 176.870 0.156 0.000 1.005 90 L CA -0.111 54.793 54.840 0.108 0.000 0.828 90 L CB 1.840 43.937 42.059 0.063 0.000 1.227 90 L HN 0.342 nan 8.230 nan 0.000 0.415 91 T N 6.745 121.360 114.554 0.103 0.000 2.767 91 T HA 0.660 5.010 4.350 0.000 0.000 0.284 91 T C -0.253 174.503 174.700 0.093 0.000 0.973 91 T CA -0.020 62.136 62.100 0.094 0.000 0.996 91 T CB 0.502 69.407 68.868 0.061 0.000 0.927 91 T HN 0.428 nan 8.240 nan 0.000 0.456 92 I N 5.279 125.910 120.570 0.103 0.000 2.478 92 I HA 0.327 4.497 4.170 0.000 0.000 0.287 92 I C -2.508 173.641 176.117 0.053 0.000 1.042 92 I CA -2.687 58.667 61.300 0.090 0.000 1.067 92 I CB 2.447 40.524 38.000 0.127 0.000 1.233 92 I HN 0.319 nan 8.210 nan 0.000 0.431 93 P HA 0.088 nan 4.420 nan 0.000 0.268 93 P C 1.094 178.340 177.300 -0.089 0.000 1.208 93 P CA -0.181 62.932 63.100 0.022 0.000 0.777 93 P CB 0.584 32.398 31.700 0.189 0.000 0.875 94 I N -2.384 117.985 120.570 -0.335 0.000 3.334 94 I HA -0.070 4.100 4.170 0.000 0.000 0.282 94 I C 0.485 176.373 176.117 -0.382 0.000 1.313 94 I CA 1.191 62.266 61.300 -0.375 0.000 1.396 94 I CB -0.725 37.007 38.000 -0.447 0.000 1.054 94 I HN 0.089 nan 8.210 nan 0.000 0.495 95 F N 2.317 122.278 119.950 0.018 0.000 2.789 95 F HA 0.418 4.944 4.527 -0.000 0.000 0.300 95 F C 1.815 177.625 175.800 0.017 0.000 1.132 95 F CA -0.240 57.769 58.000 0.015 0.000 1.404 95 F CB -0.570 38.438 39.000 0.012 0.000 1.114 95 F HN 0.026 nan 8.300 nan 0.000 0.584 96 A N 1.063 123.968 122.820 0.141 0.000 2.488 96 A HA 0.418 4.738 4.320 0.000 0.000 0.249 96 A C 0.765 178.391 177.584 0.070 0.000 1.083 96 A CA 0.014 52.111 52.037 0.100 0.000 0.768 96 A CB -0.329 18.717 19.000 0.076 0.000 1.017 96 A HN 0.296 nan 8.150 nan 0.000 0.496 97 T N 0.450 115.042 114.554 0.063 0.000 2.862 97 T HA 0.255 4.605 4.350 0.000 0.000 0.276 97 T C 0.935 175.656 174.700 0.035 0.000 0.974 97 T CA -0.334 61.794 62.100 0.047 0.000 0.966 97 T CB 0.484 69.378 68.868 0.043 0.000 1.072 97 T HN 0.467 nan 8.240 nan 0.000 0.538 98 N N 0.272 118.989 118.700 0.028 0.000 2.205 98 N HA -0.058 4.682 4.740 0.000 0.000 0.186 98 N C 2.060 177.579 175.510 0.015 0.000 1.015 98 N CA 1.259 54.322 53.050 0.021 0.000 0.862 98 N CB -0.524 37.974 38.487 0.018 0.000 0.986 98 N HN 0.578 nan 8.380 nan 0.000 0.429 99 S N 0.387 116.097 115.700 0.017 0.000 2.355 99 S HA -0.079 4.391 4.470 0.000 0.000 0.222 99 S C 1.175 175.782 174.600 0.012 0.000 1.031 99 S CA 0.938 59.145 58.200 0.012 0.000 0.993 99 S CB -0.223 62.986 63.200 0.013 0.000 0.859 99 S HN 0.359 nan 8.310 nan 0.000 0.453 100 D N 1.015 121.427 120.400 0.021 0.000 2.144 100 D HA -0.067 4.573 4.640 0.000 0.000 0.199 100 D C 2.006 178.315 176.300 0.015 0.000 0.984 100 D CA 0.842 54.856 54.000 0.023 0.000 0.834 100 D CB -0.455 40.369 40.800 0.040 0.000 0.955 100 D HN 0.365 nan 8.370 nan 0.000 0.465 101 C N 0.769 120.077 119.300 0.014 0.000 2.440 101 C HA -0.041 4.419 4.460 0.000 0.000 0.278 101 C C 2.591 177.569 174.990 -0.021 0.000 1.295 101 C CA 0.207 59.224 59.018 -0.001 0.000 1.738 101 C CB -0.725 27.019 27.740 0.006 0.000 1.987 101 C HN 0.392 nan 8.230 nan 0.000 0.492 102 E N 0.382 120.573 120.200 -0.015 0.000 2.153 102 E HA -0.198 4.152 4.350 0.000 0.000 0.194 102 E C 1.957 178.543 176.600 -0.023 0.000 0.988 102 E CA 0.782 57.169 56.400 -0.022 0.000 0.811 102 E CB -0.162 29.529 29.700 -0.014 0.000 0.746 102 E HN 0.487 nan 8.360 nan 0.000 0.466 103 L N 0.804 122.019 121.223 -0.014 0.000 2.027 103 L HA -0.132 4.208 4.340 0.000 0.000 0.206 103 L C 1.995 178.854 176.870 -0.018 0.000 1.074 103 L CA 1.438 56.271 54.840 -0.012 0.000 0.745 103 L CB -0.156 41.901 42.059 -0.004 0.000 0.898 103 L HN 0.121 nan 8.230 nan 0.000 0.433 104 I N -1.655 118.903 120.570 -0.020 0.000 2.264 104 I HA -0.299 3.871 4.170 0.000 0.000 0.248 104 I C 2.278 178.368 176.117 -0.045 0.000 1.111 104 I CA 1.082 62.366 61.300 -0.027 0.000 1.382 104 I CB -0.363 37.621 38.000 -0.027 0.000 1.060 104 I HN 0.082 nan 8.210 nan 0.000 0.418 105 V N 0.822 120.702 119.914 -0.056 0.000 2.427 105 V HA -0.239 3.881 4.120 0.000 0.000 0.248 105 V C 2.366 178.428 176.094 -0.054 0.000 1.051 105 V CA 1.689 63.947 62.300 -0.070 0.000 1.048 105 V CB -0.607 31.168 31.823 -0.080 0.000 0.666 105 V HN 0.391 nan 8.190 nan 0.000 0.456 106 K N 0.367 120.743 120.400 -0.040 0.000 2.148 106 K HA -0.085 4.235 4.320 0.000 0.000 0.204 106 K C 2.270 178.853 176.600 -0.029 0.000 1.050 106 K CA 1.336 57.603 56.287 -0.032 0.000 0.942 106 K CB -0.339 32.146 32.500 -0.025 0.000 0.724 106 K HN 0.476 nan 8.250 nan 0.000 0.446 107 A N 1.470 124.274 122.820 -0.027 0.000 1.898 107 A HA -0.135 4.185 4.320 0.000 0.000 0.216 107 A C 2.137 179.706 177.584 -0.026 0.000 1.181 107 A CA 1.351 53.374 52.037 -0.022 0.000 0.620 107 A CB -0.388 18.601 19.000 -0.018 0.000 0.819 107 A HN 0.165 nan 8.150 nan 0.000 0.442 108 M N -0.973 118.606 119.600 -0.034 0.000 2.175 108 M HA -0.191 4.289 4.480 0.000 0.000 0.264 108 M C 2.396 178.675 176.300 -0.034 0.000 1.063 108 M CA 1.520 56.798 55.300 -0.036 0.000 1.119 108 M CB -0.406 32.163 32.600 -0.052 0.000 1.377 108 M HN 0.493 nan 8.290 nan 0.000 0.415 109 Q N -0.212 119.566 119.800 -0.038 0.000 2.119 109 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 109 Q C 2.235 178.220 176.000 -0.025 0.000 0.972 109 Q CA 1.360 57.142 55.803 -0.034 0.000 0.847 109 Q CB -0.363 28.352 28.738 -0.038 0.000 0.903 109 Q HN 0.662 nan 8.270 nan 0.000 0.433 110 G N 1.291 110.077 108.800 -0.024 0.000 2.402 110 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 110 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 110 G C 1.415 176.305 174.900 -0.017 0.000 1.162 110 G CA 0.553 45.642 45.100 -0.019 0.000 0.777 110 G HN 0.264 nan 8.290 nan 0.000 0.539 111 L N 0.155 121.367 121.223 -0.018 0.000 2.081 111 L HA 0.048 4.388 4.340 0.000 0.000 0.212 111 L C 2.163 179.026 176.870 -0.013 0.000 1.080 111 L CA 1.569 56.400 54.840 -0.015 0.000 0.754 111 L CB -0.119 41.932 42.059 -0.014 0.000 0.893 111 L HN 0.205 nan 8.230 nan 0.000 0.433 112 L N -0.908 120.307 121.223 -0.013 0.000 2.667 112 L HA 0.134 4.474 4.340 0.000 0.000 0.232 112 L C 0.918 177.783 176.870 -0.008 0.000 1.138 112 L CA -0.266 54.569 54.840 -0.009 0.000 0.921 112 L CB -0.331 41.723 42.059 -0.008 0.000 1.180 112 L HN 0.109 nan 8.230 nan 0.000 0.487 113 K N 1.323 121.716 120.400 -0.011 0.000 2.436 113 K HA -0.022 4.298 4.320 0.000 0.000 0.275 113 K C -0.213 176.383 176.600 -0.007 0.000 0.999 113 K CA -0.345 55.936 56.287 -0.010 0.000 0.980 113 K CB 0.578 33.070 32.500 -0.012 0.000 0.919 113 K HN -0.058 nan 8.250 nan 0.000 0.484 114 D N 2.010 122.407 120.400 -0.005 0.000 2.493 114 D HA 0.034 4.674 4.640 0.000 0.000 0.240 114 D C 1.036 177.334 176.300 -0.003 0.000 1.142 114 D CA 1.768 55.767 54.000 -0.001 0.000 0.872 114 D CB 0.906 41.706 40.800 0.000 0.000 1.173 114 D HN 0.851 nan 8.370 nan 0.000 0.467 115 G N 2.807 111.606 108.800 -0.002 0.000 2.258 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.233 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.233 115 G C 0.572 175.465 174.900 -0.011 0.000 1.006 115 G CA -0.316 44.781 45.100 -0.004 0.000 0.620 115 G HN 0.510 nan 8.290 nan 0.000 0.511 116 N N 1.690 120.382 118.700 -0.013 0.000 2.503 116 N HA 0.431 5.171 4.740 0.000 0.000 0.267 116 N C -0.966 174.527 175.510 -0.027 0.000 1.214 116 N CA -1.333 51.705 53.050 -0.021 0.000 0.959 116 N CB 0.947 39.423 38.487 -0.018 0.000 1.142 116 N HN 0.013 nan 8.380 nan 0.000 0.455 117 P HA -0.204 nan 4.420 nan 0.000 0.216 117 P C 1.332 178.605 177.300 -0.045 0.000 1.167 117 P CA 1.502 64.565 63.100 -0.062 0.000 0.933 117 P CB 0.215 31.872 31.700 -0.071 0.000 0.793 118 I N -0.538 120.015 120.570 -0.030 0.000 2.142 118 I HA -0.138 4.032 4.170 0.000 0.000 0.240 118 I C -0.379 175.736 176.117 -0.003 0.000 1.078 118 I CA 1.808 63.099 61.300 -0.016 0.000 1.343 118 I CB -2.092 35.901 38.000 -0.011 0.000 1.046 118 I HN 0.103 nan 8.210 nan 0.000 0.405 119 P HA -0.087 nan 4.420 nan 0.000 0.218 119 P C 1.619 178.927 177.300 0.013 0.000 1.149 119 P CA 1.430 64.535 63.100 0.007 0.000 0.817 119 P CB 0.028 31.731 31.700 0.005 0.000 0.785 120 S N 0.519 116.223 115.700 0.007 0.000 2.368 120 S HA -0.061 4.409 4.470 0.000 0.000 0.224 120 S C 2.284 176.904 174.600 0.033 0.000 1.029 120 S CA 1.320 59.530 58.200 0.017 0.000 0.988 120 S CB -0.980 62.223 63.200 0.006 0.000 0.838 120 S HN 0.203 nan 8.310 nan 0.000 0.462 121 A N 1.723 124.557 122.820 0.024 0.000 1.858 121 A HA -0.052 4.268 4.320 0.000 0.000 0.216 121 A C 2.091 179.704 177.584 0.048 0.000 1.190 121 A CA 1.279 53.346 52.037 0.049 0.000 0.617 121 A CB -0.804 18.212 19.000 0.027 0.000 0.827 121 A HN 0.461 nan 8.150 nan 0.000 0.443 122 I N -0.126 120.463 120.570 0.032 0.000 2.163 122 I HA -0.307 3.863 4.170 0.000 0.000 0.243 122 I C 2.916 179.054 176.117 0.034 0.000 1.085 122 I CA 1.228 62.546 61.300 0.031 0.000 1.347 122 I CB -0.383 37.634 38.000 0.028 0.000 1.044 122 I HN 0.355 nan 8.210 nan 0.000 0.408 123 A N 0.431 123.272 122.820 0.035 0.000 2.070 123 A HA 0.000 4.320 4.320 0.000 0.000 0.220 123 A C 2.114 179.720 177.584 0.038 0.000 1.159 123 A CA 1.677 53.736 52.037 0.037 0.000 0.656 123 A CB -0.523 18.497 19.000 0.034 0.000 0.800 123 A HN 0.460 nan 8.150 nan 0.000 0.453 124 A N -1.332 121.514 122.820 0.043 0.000 2.500 124 A HA 0.362 4.682 4.320 0.000 0.000 0.267 124 A C 0.699 178.304 177.584 0.036 0.000 1.290 124 A CA 0.130 52.194 52.037 0.044 0.000 0.928 124 A CB -0.359 18.679 19.000 0.063 0.000 1.066 124 A HN 0.389 nan 8.150 nan 0.000 0.516 125 N N -0.037 118.680 118.700 0.028 0.000 2.725 125 N HA -0.139 4.601 4.740 0.000 0.000 0.249 125 N C -0.209 175.315 175.510 0.023 0.000 1.103 125 N CA 1.261 54.319 53.050 0.014 0.000 0.707 125 N CB -1.117 37.370 38.487 0.000 0.000 1.043 125 N HN 0.524 nan 8.380 nan 0.000 0.553 126 S N -1.808 113.922 115.700 0.050 0.000 2.798 126 S HA 0.884 5.354 4.470 0.000 0.000 0.312 126 S C 0.900 175.551 174.600 0.085 0.000 1.122 126 S CA -0.179 58.068 58.200 0.078 0.000 0.949 126 S CB 2.288 65.576 63.200 0.146 0.000 1.235 126 S HN 0.370 nan 8.310 nan 0.000 0.552 127 G N -0.209 108.664 108.800 0.122 0.000 3.122 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.180 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.180 127 G C -0.992 173.982 174.900 0.123 0.000 1.279 127 G CA -0.588 44.570 45.100 0.096 0.000 0.987 127 G HN 0.483 nan 8.290 nan 0.000 0.589 128 I N 0.628 121.240 120.570 0.070 0.000 2.488 128 I HA 0.516 4.686 4.170 0.000 0.000 0.299 128 I C -0.277 175.883 176.117 0.072 0.000 0.984 128 I CA -0.646 60.643 61.300 -0.018 0.000 1.250 128 I CB 0.605 38.580 38.000 -0.042 0.000 1.389 128 I HN 0.679 nan 8.210 nan 0.000 0.488 129 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 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758