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 2b2e_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLSMKL 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 0.000 177.629 177.584 0.075 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -0.011 115.744 115.700 0.092 0.000 2.550 2 S HA 0.545 5.015 4.470 0.000 0.000 0.270 2 S C -0.429 174.258 174.600 0.144 0.000 1.145 2 S CA -0.029 58.249 58.200 0.131 0.000 0.852 2 S CB 1.430 64.725 63.200 0.158 0.000 1.119 2 S HN 1.102 nan 8.310 nan 0.000 0.465 3 N N 0.536 119.346 118.700 0.184 0.000 2.200 3 N HA 0.099 4.839 4.740 0.000 0.000 0.224 3 N C -0.503 175.211 175.510 0.339 0.000 1.179 3 N CA -0.172 52.993 53.050 0.191 0.000 0.877 3 N CB -0.001 38.570 38.487 0.141 0.000 1.072 3 N HN 0.416 nan 8.380 nan 0.000 0.519 4 F N 2.935 122.960 119.950 0.125 0.000 2.611 4 F HA 0.419 4.946 4.527 0.000 0.000 0.321 4 F C -0.049 175.838 175.800 0.146 0.000 1.208 4 F CA -0.746 57.311 58.000 0.095 0.000 1.249 4 F CB -0.562 38.373 39.000 -0.107 0.000 1.514 4 F HN -0.041 nan 8.300 nan 0.000 0.561 5 T N -0.865 113.828 114.554 0.232 0.000 2.841 5 T HA 0.475 4.825 4.350 0.000 0.000 0.276 5 T C -0.350 174.547 174.700 0.329 0.000 1.003 5 T CA -1.061 61.120 62.100 0.134 0.000 0.995 5 T CB 1.456 70.403 68.868 0.132 0.000 1.260 5 T HN 0.397 nan 8.240 nan 0.000 0.581 6 Q N 0.355 120.268 119.800 0.189 0.000 2.354 6 Q HA 0.606 4.946 4.340 0.000 0.000 0.244 6 Q C -0.959 175.186 176.000 0.241 0.000 0.969 6 Q CA -0.864 55.050 55.803 0.185 0.000 0.885 6 Q CB 0.405 29.160 28.738 0.029 0.000 1.241 6 Q HN 0.746 nan 8.270 nan 0.000 0.461 7 F N -2.370 117.554 119.950 -0.043 0.000 2.711 7 F HA 0.618 5.145 4.527 -0.000 0.000 0.313 7 F C -1.571 174.160 175.800 -0.116 0.000 1.141 7 F CA -1.655 56.291 58.000 -0.090 0.000 0.941 7 F CB 0.766 39.682 39.000 -0.140 0.000 1.349 7 F HN 0.271 nan 8.300 nan 0.000 0.464 8 V N 3.135 123.064 119.914 0.026 0.000 2.389 8 V HA 0.117 4.237 4.120 0.000 0.000 0.264 8 V C 0.686 176.724 176.094 -0.094 0.000 1.049 8 V CA -0.162 62.070 62.300 -0.114 0.000 0.932 8 V CB 0.765 32.560 31.823 -0.048 0.000 1.011 8 V HN 0.875 nan 8.190 nan 0.000 0.475 9 L N 6.759 127.799 121.223 -0.304 0.000 2.162 9 L HA 0.211 4.551 4.340 0.000 0.000 0.205 9 L C 0.648 177.437 176.870 -0.136 0.000 1.086 9 L CA 1.744 56.459 54.840 -0.209 0.000 0.778 9 L CB 0.471 42.320 42.059 -0.351 0.000 0.928 9 L HN 0.444 nan 8.230 nan 0.000 0.446 10 V N 0.774 120.570 119.914 -0.197 0.000 2.483 10 V HA 0.335 4.455 4.120 0.000 0.000 0.297 10 V C -1.077 174.954 176.094 -0.105 0.000 1.027 10 V CA -0.980 61.239 62.300 -0.135 0.000 0.855 10 V CB 1.482 33.198 31.823 -0.178 0.000 0.995 10 V HN 0.027 nan 8.190 nan 0.000 0.424 11 D N 3.894 124.258 120.400 -0.059 0.000 2.412 11 D HA 0.251 4.891 4.640 0.000 0.000 0.224 11 D C -0.001 176.278 176.300 -0.035 0.000 1.093 11 D CA -0.165 53.808 54.000 -0.045 0.000 0.850 11 D CB 0.899 41.683 40.800 -0.027 0.000 1.046 11 D HN 0.450 nan 8.370 nan 0.000 0.507 12 N N 2.512 121.188 118.700 -0.040 0.000 2.380 12 N HA 0.216 4.956 4.740 0.000 0.000 0.255 12 N C 1.119 176.615 175.510 -0.024 0.000 1.158 12 N CA 0.267 53.301 53.050 -0.028 0.000 0.878 12 N CB 1.100 39.569 38.487 -0.031 0.000 1.138 12 N HN 0.736 nan 8.380 nan 0.000 0.509 13 G N 0.780 109.566 108.800 -0.022 0.000 5.259 13 G HA2 -0.285 3.675 3.960 0.000 0.000 0.288 13 G HA3 -0.285 3.675 3.960 0.000 0.000 0.288 13 G C 0.564 175.451 174.900 -0.022 0.000 1.534 13 G CA 0.198 45.287 45.100 -0.018 0.000 1.031 13 G HN 0.563 nan 8.290 nan 0.000 0.724 14 G N -1.275 107.511 108.800 -0.023 0.000 4.189 14 G HA2 0.504 4.464 3.960 0.000 0.000 0.220 14 G HA3 0.504 4.464 3.960 0.000 0.000 0.220 14 G C 0.621 175.505 174.900 -0.027 0.000 1.071 14 G CA 1.771 46.856 45.100 -0.025 0.000 0.854 14 G HN 1.426 nan 8.290 nan 0.000 0.426 15 T N -0.252 114.286 114.554 -0.026 0.000 3.440 15 T HA 0.281 4.631 4.350 0.000 0.000 0.209 15 T C 2.271 176.952 174.700 -0.033 0.000 0.906 15 T CA 1.852 63.937 62.100 -0.025 0.000 1.757 15 T CB -0.533 68.324 68.868 -0.019 0.000 1.568 15 T HN 0.322 nan 8.240 nan 0.000 0.454 16 G N 1.658 110.438 108.800 -0.033 0.000 2.990 16 G HA2 0.095 4.056 3.960 0.000 0.000 0.206 16 G HA3 0.095 4.056 3.960 0.000 0.000 0.206 16 G C -0.071 174.789 174.900 -0.067 0.000 1.169 16 G CA -0.139 44.936 45.100 -0.041 0.000 0.819 16 G HN 0.584 nan 8.290 nan 0.000 0.517 17 D N 0.289 120.647 120.400 -0.071 0.000 2.772 17 D HA 0.045 4.685 4.640 0.000 0.000 0.227 17 D C 0.258 176.471 176.300 -0.146 0.000 1.114 17 D CA 0.538 54.480 54.000 -0.098 0.000 0.832 17 D CB 1.266 42.018 40.800 -0.080 0.000 1.154 17 D HN -0.060 nan 8.370 nan 0.000 0.514 18 V N 3.935 123.718 119.914 -0.218 0.000 2.364 18 V HA 0.240 4.360 4.120 0.000 0.000 0.272 18 V C 0.501 176.392 176.094 -0.338 0.000 1.036 18 V CA -0.380 61.716 62.300 -0.340 0.000 0.880 18 V CB 1.451 32.903 31.823 -0.617 0.000 0.991 18 V HN 0.476 nan 8.190 nan 0.000 0.460 19 T N 4.704 119.090 114.554 -0.280 0.000 2.794 19 T HA 0.555 4.905 4.350 0.000 0.000 0.280 19 T C -0.461 174.061 174.700 -0.295 0.000 0.987 19 T CA -0.363 61.571 62.100 -0.276 0.000 0.993 19 T CB 1.944 70.707 68.868 -0.174 0.000 0.939 19 T HN 0.410 nan 8.240 nan 0.000 0.449 20 V N 2.165 121.829 119.914 -0.416 0.000 2.628 20 V HA 0.894 5.014 4.120 0.000 0.000 0.306 20 V C -0.581 175.410 176.094 -0.172 0.000 1.045 20 V CA -0.535 61.579 62.300 -0.311 0.000 0.905 20 V CB 1.323 32.884 31.823 -0.436 0.000 0.997 20 V HN 1.153 nan 8.190 nan 0.000 0.436 21 A N 6.816 129.639 122.820 0.004 0.000 2.435 21 A HA 0.991 5.311 4.320 0.000 0.000 0.296 21 A C -2.982 174.588 177.584 -0.024 0.000 1.147 21 A CA -2.077 49.988 52.037 0.048 0.000 0.775 21 A CB 1.905 20.879 19.000 -0.043 0.000 1.340 21 A HN 0.668 nan 8.150 nan 0.000 0.427 22 P HA 0.088 nan 4.420 nan 0.000 0.265 22 P C 0.421 177.535 177.300 -0.310 0.000 1.193 22 P CA 0.602 63.244 63.100 -0.763 0.000 0.765 22 P CB 1.165 32.130 31.700 -1.225 0.000 0.823 23 S N 2.724 118.318 115.700 -0.176 0.000 2.694 23 S HA 0.137 4.607 4.470 0.000 0.000 0.225 23 S C 0.319 174.947 174.600 0.047 0.000 1.012 23 S CA 0.232 58.417 58.200 -0.025 0.000 0.896 23 S CB -0.130 63.085 63.200 0.025 0.000 0.838 23 S HN 0.706 nan 8.310 nan 0.000 0.604 24 N N -0.847 117.926 118.700 0.122 0.000 3.185 24 N HA 0.184 4.924 4.740 0.000 0.000 0.238 24 N C -1.983 173.651 175.510 0.208 0.000 1.451 24 N CA -0.422 52.731 53.050 0.171 0.000 0.888 24 N CB 0.688 39.236 38.487 0.102 0.000 1.413 24 N HN 0.230 nan 8.380 nan 0.000 0.511 25 F N 0.953 120.865 119.950 -0.063 0.000 2.566 25 F HA 0.620 5.147 4.527 0.000 0.000 0.347 25 F C -0.862 174.849 175.800 -0.147 0.000 1.515 25 F CA -1.013 56.850 58.000 -0.228 0.000 1.103 25 F CB -0.207 38.493 39.000 -0.501 0.000 1.385 25 F HN 0.761 nan 8.300 nan 0.000 0.560 26 A N 1.298 124.174 122.820 0.094 0.000 2.303 26 A HA 0.517 4.837 4.320 0.000 0.000 0.317 26 A C 0.627 178.201 177.584 -0.016 0.000 1.149 26 A CA -0.114 51.911 52.037 -0.020 0.000 0.822 26 A CB 0.135 19.136 19.000 0.002 0.000 1.131 26 A HN 0.672 nan 8.150 nan 0.000 0.493 27 N N 0.374 119.027 118.700 -0.078 0.000 2.747 27 N HA -0.195 4.545 4.740 0.000 0.000 0.249 27 N C 0.728 176.214 175.510 -0.041 0.000 1.107 27 N CA 0.779 53.797 53.050 -0.055 0.000 0.707 27 N CB -1.258 37.222 38.487 -0.011 0.000 1.054 27 N HN 2.018 nan 8.380 nan 0.000 0.555 28 G N -1.083 107.647 108.800 -0.116 0.000 2.225 28 G HA2 -0.278 3.682 3.960 0.000 0.000 0.267 28 G HA3 -0.278 3.682 3.960 0.000 0.000 0.267 28 G C -0.117 174.915 174.900 0.220 0.000 1.024 28 G CA 0.449 45.536 45.100 -0.020 0.000 0.784 28 G HN 0.454 nan 8.290 nan 0.000 0.507 29 V N 0.278 120.362 119.914 0.283 0.000 2.380 29 V HA 0.738 4.858 4.120 0.000 0.000 0.286 29 V C 0.609 176.799 176.094 0.160 0.000 1.015 29 V CA -0.589 61.837 62.300 0.209 0.000 0.834 29 V CB 1.303 33.203 31.823 0.129 0.000 1.009 29 V HN 1.055 nan 8.190 nan 0.000 0.428 30 A N 4.089 126.811 122.820 -0.163 0.000 2.401 30 A HA 0.669 4.989 4.320 0.000 0.000 0.259 30 A C -0.001 177.489 177.584 -0.155 0.000 1.103 30 A CA -0.140 51.507 52.037 -0.650 0.000 0.789 30 A CB 0.511 18.841 19.000 -1.116 0.000 1.035 30 A HN 0.882 nan 8.150 nan 0.000 0.491 31 E N 2.354 122.470 120.200 -0.141 0.000 2.256 31 E HA 0.445 4.795 4.350 0.000 0.000 0.268 31 E C -1.614 175.010 176.600 0.040 0.000 0.877 31 E CA -0.549 55.914 56.400 0.105 0.000 0.757 31 E CB 1.142 30.907 29.700 0.109 0.000 1.183 31 E HN 0.746 nan 8.360 nan 0.000 0.418 32 W N 5.137 126.518 121.300 0.134 0.000 2.736 32 W HA 0.534 5.194 4.660 -0.000 0.000 0.335 32 W C -0.608 175.918 176.519 0.011 0.000 1.059 32 W CA -0.820 56.552 57.345 0.046 0.000 1.226 32 W CB 1.797 31.290 29.460 0.055 0.000 1.416 32 W HN 0.382 nan 8.180 nan 0.000 0.505 33 I N 1.965 122.643 120.570 0.181 0.000 2.686 33 I HA 0.121 4.291 4.170 0.000 0.000 0.295 33 I C 0.519 176.664 176.117 0.047 0.000 1.114 33 I CA -0.737 60.626 61.300 0.105 0.000 1.038 33 I CB 1.857 39.899 38.000 0.070 0.000 1.238 33 I HN 0.328 nan 8.210 nan 0.000 0.420 34 S N 3.529 119.256 115.700 0.045 0.000 2.624 34 S HA 0.404 4.874 4.470 0.000 0.000 0.263 34 S C 0.350 174.952 174.600 0.003 0.000 1.287 34 S CA -0.320 57.877 58.200 -0.006 0.000 0.990 34 S CB 1.531 64.745 63.200 0.024 0.000 0.950 34 S HN 0.632 nan 8.310 nan 0.000 0.561 35 S N 0.885 116.573 115.700 -0.020 0.000 2.634 35 S HA 0.401 4.871 4.470 0.000 0.000 0.261 35 S C 0.229 174.828 174.600 -0.001 0.000 1.271 35 S CA -0.177 58.015 58.200 -0.014 0.000 0.985 35 S CB -0.795 62.389 63.200 -0.027 0.000 0.968 35 S HN 0.891 nan 8.310 nan 0.000 0.568 36 N N -0.335 118.362 118.700 -0.005 0.000 6.874 36 N HA -0.177 4.563 4.740 0.000 0.000 0.421 36 N C -0.896 174.613 175.510 -0.001 0.000 0.945 36 N CA 0.764 53.812 53.050 -0.004 0.000 1.414 36 N CB -1.204 37.281 38.487 -0.004 0.000 0.811 36 N HN 0.701 nan 8.380 nan 0.000 0.316 37 S N 1.065 116.762 115.700 -0.006 0.000 3.480 37 S HA -0.156 4.314 4.470 0.000 0.000 0.411 37 S C 1.539 176.136 174.600 -0.006 0.000 1.164 37 S CA 0.583 58.779 58.200 -0.007 0.000 1.084 37 S CB 0.563 63.755 63.200 -0.014 0.000 0.759 37 S HN 0.554 nan 8.310 nan 0.000 0.515 38 R N 4.386 124.885 120.500 -0.001 0.000 2.103 38 R HA -0.178 4.162 4.340 0.000 0.000 0.242 38 R C 2.334 178.630 176.300 -0.008 0.000 1.142 38 R CA 2.406 58.508 56.100 0.004 0.000 0.960 38 R CB -1.277 29.029 30.300 0.010 0.000 0.858 38 R HN 0.759 nan 8.270 nan 0.000 0.439 39 S N -0.122 115.571 115.700 -0.012 0.000 2.428 39 S HA -0.273 4.197 4.470 0.000 0.000 0.240 39 S C 0.883 175.454 174.600 -0.048 0.000 1.036 39 S CA 1.491 59.677 58.200 -0.022 0.000 1.009 39 S CB -0.453 62.735 63.200 -0.021 0.000 0.803 39 S HN 0.740 nan 8.310 nan 0.000 0.486 40 Q N -0.042 119.726 119.800 -0.055 0.000 2.563 40 Q HA 0.785 5.125 4.340 0.000 0.000 0.367 40 Q C -0.429 175.524 176.000 -0.078 0.000 0.845 40 Q CA -0.416 55.330 55.803 -0.094 0.000 1.077 40 Q CB 0.803 29.483 28.738 -0.097 0.000 1.409 40 Q HN 0.426 nan 8.270 nan 0.000 0.396 41 A N 0.635 123.421 122.820 -0.056 0.000 2.350 41 A HA 0.747 5.067 4.320 0.000 0.000 0.318 41 A C -1.365 176.215 177.584 -0.006 0.000 1.132 41 A CA -0.612 51.437 52.037 0.021 0.000 0.811 41 A CB 0.815 19.841 19.000 0.044 0.000 1.313 41 A HN 0.355 nan 8.150 nan 0.000 0.454 42 Y N 0.578 120.839 120.300 -0.065 0.000 2.301 42 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 42 Y C 0.681 176.564 175.900 -0.029 0.000 1.242 42 Y CA 0.410 58.471 58.100 -0.066 0.000 1.323 42 Y CB 1.021 39.432 38.460 -0.082 0.000 1.266 42 Y HN 0.660 nan 8.280 nan 0.000 0.527 43 K N 1.247 121.726 120.400 0.132 0.000 2.464 43 K HA 0.775 5.095 4.320 0.000 0.000 0.253 43 K C -2.235 174.462 176.600 0.163 0.000 0.933 43 K CA -0.659 55.709 56.287 0.135 0.000 0.801 43 K CB 1.706 34.261 32.500 0.092 0.000 1.271 43 K HN 0.484 nan 8.250 nan 0.000 0.430 44 V N 2.892 122.951 119.914 0.243 0.000 2.612 44 V HA 0.359 4.479 4.120 0.000 0.000 0.301 44 V C -0.720 175.642 176.094 0.446 0.000 1.059 44 V CA -0.714 61.750 62.300 0.274 0.000 0.886 44 V CB 1.756 33.700 31.823 0.203 0.000 1.007 44 V HN 0.994 nan 8.190 nan 0.000 0.426 45 T N 0.836 115.594 114.554 0.341 0.000 2.887 45 T HA 0.788 5.138 4.350 0.000 0.000 0.288 45 T C -0.704 174.191 174.700 0.324 0.000 1.021 45 T CA -0.754 61.563 62.100 0.362 0.000 1.000 45 T CB 1.858 70.865 68.868 0.232 0.000 1.034 45 T HN 0.860 nan 8.240 nan 0.000 0.467 46 C N 2.457 121.964 119.300 0.344 0.000 2.888 46 C HA 0.940 5.400 4.460 0.000 0.000 0.308 46 C C -0.854 174.237 174.990 0.169 0.000 1.213 46 C CA 0.201 59.378 59.018 0.266 0.000 1.461 46 C CB 0.796 28.741 27.740 0.342 0.000 1.934 46 C HN 1.549 nan 8.230 nan 0.000 0.474 47 S N 3.177 118.951 115.700 0.123 0.000 2.547 47 S HA 0.831 5.301 4.470 0.000 0.000 0.270 47 S C -1.848 172.723 174.600 -0.049 0.000 1.150 47 S CA -0.566 57.670 58.200 0.060 0.000 0.850 47 S CB 1.317 64.558 63.200 0.070 0.000 1.118 47 S HN 1.236 nan 8.310 nan 0.000 0.461 48 V N 2.266 122.104 119.914 -0.127 0.000 2.686 48 V HA 0.840 4.960 4.120 0.000 0.000 0.306 48 V C -0.425 175.561 176.094 -0.179 0.000 1.065 48 V CA -0.692 61.425 62.300 -0.304 0.000 0.894 48 V CB 1.878 33.355 31.823 -0.575 0.000 1.004 48 V HN 1.195 nan 8.190 nan 0.000 0.424 49 R N 2.627 123.033 120.500 -0.156 0.000 2.764 49 R HA 0.712 5.052 4.340 0.000 0.000 0.270 49 R C -1.171 175.079 176.300 -0.082 0.000 1.014 49 R CA -1.058 54.985 56.100 -0.095 0.000 0.904 49 R CB 1.946 32.212 30.300 -0.056 0.000 1.236 49 R HN 0.481 nan 8.270 nan 0.000 0.466 50 Q N 1.418 121.180 119.800 -0.063 0.000 2.423 50 Q HA 0.135 4.475 4.340 0.000 0.000 0.235 50 Q C 0.337 176.316 176.000 -0.034 0.000 1.100 50 Q CA 0.126 55.899 55.803 -0.051 0.000 0.908 50 Q CB 1.139 29.848 28.738 -0.050 0.000 1.312 50 Q HN 0.813 nan 8.270 nan 0.000 0.497 51 S N 1.628 117.313 115.700 -0.025 0.000 2.338 51 S HA -0.068 4.402 4.470 0.000 0.000 0.218 51 S C 1.053 175.648 174.600 -0.009 0.000 1.032 51 S CA 0.794 58.987 58.200 -0.011 0.000 0.999 51 S CB -0.322 62.879 63.200 0.001 0.000 0.905 51 S HN 0.625 nan 8.310 nan 0.000 0.439 52 S N 0.437 116.132 115.700 -0.009 0.000 2.753 52 S HA 0.826 5.296 4.470 0.000 0.000 0.302 52 S C 1.060 175.649 174.600 -0.018 0.000 1.104 52 S CA -0.324 57.872 58.200 -0.006 0.000 0.968 52 S CB 0.937 64.141 63.200 0.005 0.000 1.278 52 S HN 0.612 nan 8.310 nan 0.000 0.549 53 A N -0.504 122.308 122.820 -0.014 0.000 2.123 53 A HA 0.206 4.526 4.320 0.000 0.000 0.214 53 A C 1.894 179.444 177.584 -0.057 0.000 1.152 53 A CA 0.591 52.612 52.037 -0.028 0.000 0.728 53 A CB -0.637 18.357 19.000 -0.010 0.000 0.814 53 A HN 0.777 nan 8.150 nan 0.000 0.464 54 Q N -0.498 119.273 119.800 -0.047 0.000 2.317 54 Q HA 0.182 4.522 4.340 0.000 0.000 0.220 54 Q C -0.606 175.330 176.000 -0.107 0.000 0.873 54 Q CA -0.081 55.662 55.803 -0.100 0.000 0.936 54 Q CB 0.576 29.328 28.738 0.023 0.000 1.105 54 Q HN 0.459 nan 8.270 nan 0.000 0.520 55 N N 0.462 119.131 118.700 -0.051 0.000 2.265 55 N HA 0.418 5.158 4.740 0.000 0.000 0.300 55 N C -1.021 174.474 175.510 -0.025 0.000 1.148 55 N CA -0.471 52.563 53.050 -0.026 0.000 0.772 55 N CB 1.686 40.180 38.487 0.012 0.000 1.434 55 N HN -0.053 nan 8.380 nan 0.000 0.481 56 R N 0.644 121.143 120.500 -0.003 0.000 2.670 56 R HA 0.431 4.771 4.340 0.000 0.000 0.289 56 R C -0.589 175.732 176.300 0.036 0.000 0.965 56 R CA -0.731 55.363 56.100 -0.011 0.000 0.899 56 R CB 2.394 32.685 30.300 -0.014 0.000 1.173 56 R HN 0.447 nan 8.270 nan 0.000 0.456 57 K N 2.555 122.949 120.400 -0.009 0.000 2.545 57 K HA 0.281 4.601 4.320 0.000 0.000 0.252 57 K C -1.456 175.155 176.600 0.019 0.000 0.948 57 K CA -0.517 55.804 56.287 0.057 0.000 0.827 57 K CB 0.899 33.424 32.500 0.041 0.000 1.128 57 K HN 0.367 nan 8.250 nan 0.000 0.429 58 Y N 1.342 121.656 120.300 0.022 0.000 2.304 58 Y HA 0.264 4.814 4.550 0.000 0.000 0.327 58 Y C 0.265 176.187 175.900 0.036 0.000 1.209 58 Y CA -0.043 58.075 58.100 0.030 0.000 1.299 58 Y CB 1.990 40.464 38.460 0.024 0.000 1.249 58 Y HN 0.425 nan 8.280 nan 0.000 0.519 59 T N 5.011 119.671 114.554 0.177 0.000 3.038 59 T HA 0.426 4.776 4.350 0.000 0.000 0.344 59 T C -0.726 174.060 174.700 0.143 0.000 1.054 59 T CA -0.585 61.594 62.100 0.132 0.000 1.092 59 T CB -0.012 68.911 68.868 0.092 0.000 1.031 59 T HN 0.216 nan 8.240 nan 0.000 0.482 60 I N 2.245 122.897 120.570 0.137 0.000 2.498 60 I HA 0.601 4.771 4.170 0.000 0.000 0.301 60 I C 0.270 176.459 176.117 0.121 0.000 0.984 60 I CA -1.005 60.374 61.300 0.130 0.000 1.204 60 I CB 1.155 39.212 38.000 0.095 0.000 1.362 60 I HN 0.439 nan 8.210 nan 0.000 0.471 61 K N 3.530 124.011 120.400 0.136 0.000 2.535 61 K HA 0.687 5.007 4.320 0.000 0.000 0.251 61 K C -1.604 175.078 176.600 0.136 0.000 0.942 61 K CA -0.564 55.805 56.287 0.137 0.000 0.798 61 K CB 3.068 35.658 32.500 0.150 0.000 1.267 61 K HN 0.320 nan 8.250 nan 0.000 0.434 62 V N 2.100 122.083 119.914 0.115 0.000 2.735 62 V HA 0.381 4.501 4.120 0.000 0.000 0.310 62 V C -0.805 175.312 176.094 0.038 0.000 1.061 62 V CA -0.823 61.533 62.300 0.093 0.000 0.913 62 V CB 2.095 33.970 31.823 0.087 0.000 1.005 62 V HN 0.724 nan 8.190 nan 0.000 0.428 63 E N 2.277 122.469 120.200 -0.013 0.000 2.191 63 E HA 0.584 4.934 4.350 0.000 0.000 0.263 63 E C -1.572 174.897 176.600 -0.217 0.000 0.881 63 E CA -0.486 55.798 56.400 -0.193 0.000 0.757 63 E CB 2.471 32.038 29.700 -0.222 0.000 1.147 63 E HN 0.443 nan 8.360 nan 0.000 0.414 64 V N 5.746 125.494 119.914 -0.276 0.000 2.357 64 V HA 0.386 4.506 4.120 0.000 0.000 0.284 64 V C -2.114 173.708 176.094 -0.453 0.000 1.018 64 V CA -1.615 60.455 62.300 -0.384 0.000 0.841 64 V CB 1.224 32.978 31.823 -0.115 0.000 0.991 64 V HN 0.567 nan 8.190 nan 0.000 0.437 65 P HA 0.456 nan 4.420 nan 0.000 0.285 65 P C -1.366 175.560 177.300 -0.623 0.000 1.280 65 P CA -1.028 61.738 63.100 -0.556 0.000 0.862 65 P CB 2.044 33.447 31.700 -0.495 0.000 1.153 66 K N 2.012 121.929 120.400 -0.805 0.000 2.404 66 K HA 0.284 4.604 4.320 0.000 0.000 0.257 66 K C -0.684 175.572 176.600 -0.574 0.000 1.026 66 K CA -0.836 54.893 56.287 -0.930 0.000 0.951 66 K CB -0.661 30.641 32.500 -1.996 0.000 1.203 66 K HN 0.268 nan 8.250 nan 0.000 0.446 67 V N 2.187 121.887 119.914 -0.356 0.000 2.540 67 V HA 0.636 4.756 4.120 0.000 0.000 0.297 67 V C 0.338 176.319 176.094 -0.188 0.000 1.024 67 V CA -0.158 62.006 62.300 -0.227 0.000 1.105 67 V CB -0.032 31.708 31.823 -0.139 0.000 0.938 67 V HN 0.761 nan 8.190 nan 0.000 0.482 68 A N 3.604 126.332 122.820 -0.153 0.000 2.593 68 A HA 0.857 5.177 4.320 0.000 0.000 0.290 68 A C -0.262 177.279 177.584 -0.071 0.000 1.126 68 A CA -0.678 51.295 52.037 -0.105 0.000 0.695 68 A CB 1.843 20.775 19.000 -0.113 0.000 1.290 68 A HN 0.791 nan 8.150 nan 0.000 0.414 69 T N 1.766 116.292 114.554 -0.046 0.000 2.842 69 T HA 0.398 4.748 4.350 0.000 0.000 0.308 69 T C -0.275 174.412 174.700 -0.022 0.000 1.041 69 T CA -0.134 61.947 62.100 -0.032 0.000 0.964 69 T CB 0.829 69.683 68.868 -0.024 0.000 0.972 69 T HN 0.623 nan 8.240 nan 0.000 0.460 70 Q N 2.780 122.568 119.800 -0.020 0.000 2.293 70 Q HA 0.247 4.587 4.340 0.000 0.000 0.263 70 Q C -0.857 175.139 176.000 -0.006 0.000 1.002 70 Q CA 0.075 55.872 55.803 -0.010 0.000 0.910 70 Q CB 0.428 29.162 28.738 -0.008 0.000 1.185 70 Q HN 0.457 nan 8.270 nan 0.000 0.401 71 T N 4.203 118.756 114.554 -0.002 0.000 2.809 71 T HA 0.438 4.788 4.350 0.000 0.000 0.296 71 T C -1.120 173.581 174.700 0.002 0.000 1.015 71 T CA -0.415 61.684 62.100 -0.001 0.000 0.954 71 T CB 0.983 69.851 68.868 -0.001 0.000 0.950 71 T HN 0.389 nan 8.240 nan 0.000 0.450 72 V N 2.559 122.474 119.914 0.002 0.000 2.525 72 V HA 0.653 4.773 4.120 0.000 0.000 0.299 72 V C 0.878 176.974 176.094 0.003 0.000 1.034 72 V CA -0.410 61.892 62.300 0.004 0.000 0.863 72 V CB 1.460 33.286 31.823 0.005 0.000 0.999 72 V HN 1.104 nan 8.190 nan 0.000 0.423 73 G N 3.694 112.495 108.800 0.003 0.000 2.249 73 G HA2 0.044 4.004 3.960 0.000 0.000 0.273 73 G HA3 0.044 4.004 3.960 0.000 0.000 0.273 73 G C 1.141 176.042 174.900 0.002 0.000 1.036 73 G CA 0.652 45.753 45.100 0.003 0.000 0.824 73 G HN 2.386 nan 8.290 nan 0.000 0.504 74 G N -3.067 105.734 108.800 0.002 0.000 2.155 74 G HA2 -0.010 3.950 3.960 0.000 0.000 0.257 74 G HA3 -0.010 3.950 3.960 0.000 0.000 0.257 74 G C 0.304 175.204 174.900 -0.000 0.000 0.983 74 G CA 0.656 45.756 45.100 0.001 0.000 0.676 74 G HN 1.728 nan 8.290 nan 0.000 0.528 75 V N 1.586 121.500 119.914 -0.000 0.000 2.357 75 V HA 0.506 4.626 4.120 0.000 0.000 0.284 75 V C 0.262 176.355 176.094 -0.002 0.000 1.018 75 V CA -0.536 61.764 62.300 -0.001 0.000 0.841 75 V CB 1.473 33.296 31.823 -0.000 0.000 0.991 75 V HN 0.522 nan 8.190 nan 0.000 0.437 76 E N 6.391 126.588 120.200 -0.004 0.000 2.175 76 E HA 0.772 5.122 4.350 0.000 0.000 0.278 76 E C -1.366 175.229 176.600 -0.008 0.000 0.969 76 E CA -0.772 55.625 56.400 -0.006 0.000 0.796 76 E CB 2.172 31.868 29.700 -0.007 0.000 1.104 76 E HN 0.501 nan 8.360 nan 0.000 0.395 77 L N 2.660 123.877 121.223 -0.010 0.000 2.370 77 L HA 0.501 4.841 4.340 0.000 0.000 0.266 77 L C -2.512 174.347 176.870 -0.018 0.000 1.002 77 L CA -2.732 52.101 54.840 -0.012 0.000 0.818 77 L CB 2.304 44.358 42.059 -0.009 0.000 1.325 77 L HN 0.403 nan 8.230 nan 0.000 0.418 78 P HA 0.248 nan 4.420 nan 0.000 0.287 78 P C -0.852 176.426 177.300 -0.037 0.000 1.294 78 P CA -0.252 62.829 63.100 -0.031 0.000 0.776 78 P CB 1.346 33.029 31.700 -0.028 0.000 0.889 79 V N 0.610 120.494 119.914 -0.050 0.000 3.084 79 V HA 0.972 5.092 4.120 0.000 0.000 0.311 79 V C -1.235 174.801 176.094 -0.097 0.000 1.311 79 V CA -1.617 60.649 62.300 -0.057 0.000 1.062 79 V CB 1.544 33.344 31.823 -0.038 0.000 1.113 79 V HN 0.390 nan 8.190 nan 0.000 0.468 80 A N -0.431 122.326 122.820 -0.105 0.000 2.291 80 A HA 0.881 5.201 4.320 0.000 0.000 0.311 80 A C 0.979 178.462 177.584 -0.167 0.000 1.224 80 A CA -0.048 51.880 52.037 -0.181 0.000 0.821 80 A CB 1.069 19.965 19.000 -0.174 0.000 1.172 80 A HN 2.098 nan 8.150 nan 0.000 0.494 81 A N 3.245 125.901 122.820 -0.272 0.000 1.892 81 A HA 0.143 4.463 4.320 0.000 0.000 0.218 81 A C 0.907 178.478 177.584 -0.022 0.000 1.188 81 A CA 1.831 53.761 52.037 -0.178 0.000 0.631 81 A CB -0.409 18.412 19.000 -0.299 0.000 0.822 81 A HN 1.449 nan 8.150 nan 0.000 0.447 82 W N -3.844 117.448 121.300 -0.013 0.000 2.937 82 W HA 0.733 5.393 4.660 0.000 0.000 0.360 82 W C -1.074 175.423 176.519 -0.037 0.000 1.215 82 W CA -1.143 56.206 57.345 0.007 0.000 1.183 82 W CB 0.476 29.950 29.460 0.023 0.000 1.458 82 W HN -0.046 nan 8.180 nan 0.000 0.574 83 R N 0.782 121.528 120.500 0.411 0.000 2.725 83 R HA 0.518 4.858 4.340 0.000 0.000 0.277 83 R C -0.909 175.509 176.300 0.198 0.000 0.987 83 R CA -0.815 55.336 56.100 0.085 0.000 0.901 83 R CB 2.569 32.681 30.300 -0.312 0.000 1.207 83 R HN 0.401 nan 8.270 nan 0.000 0.463 84 S N 1.571 117.291 115.700 0.034 0.000 2.442 84 S HA 0.477 4.947 4.470 0.000 0.000 0.297 84 S C -1.374 173.168 174.600 -0.097 0.000 1.131 84 S CA -0.473 57.794 58.200 0.112 0.000 1.092 84 S CB 0.374 63.669 63.200 0.160 0.000 0.998 84 S HN 0.389 nan 8.310 nan 0.000 0.478 85 Y N 4.140 124.486 120.300 0.077 0.000 2.334 85 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 85 Y C -0.107 175.827 175.900 0.056 0.000 0.960 85 Y CA -1.017 57.121 58.100 0.063 0.000 1.164 85 Y CB 1.193 39.686 38.460 0.055 0.000 1.155 85 Y HN 0.525 nan 8.280 nan 0.000 0.478 86 L N 2.904 124.228 121.223 0.167 0.000 2.309 86 L HA 0.751 5.091 4.340 0.000 0.000 0.282 86 L C -0.277 176.671 176.870 0.132 0.000 1.036 86 L CA -0.206 54.709 54.840 0.125 0.000 0.806 86 L CB 1.749 43.861 42.059 0.089 0.000 1.220 86 L HN 0.525 nan 8.230 nan 0.000 0.429 87 S N 6.792 122.557 115.700 0.108 0.000 2.673 87 S HA 0.646 5.116 4.470 0.000 0.000 0.256 87 S C -0.831 173.815 174.600 0.077 0.000 1.141 87 S CA -0.794 57.466 58.200 0.100 0.000 1.109 87 S CB 0.225 63.485 63.200 0.099 0.000 1.101 87 S HN 0.735 nan 8.310 nan 0.000 0.471 88 M N 3.119 122.764 119.600 0.076 0.000 2.383 88 M HA 0.670 5.150 4.480 0.000 0.000 0.325 88 M C -1.307 175.037 176.300 0.075 0.000 1.092 88 M CA -0.713 54.625 55.300 0.064 0.000 0.961 88 M CB 1.930 34.559 32.600 0.049 0.000 1.672 88 M HN 0.251 nan 8.290 nan 0.000 0.438 89 K N 2.983 123.424 120.400 0.068 0.000 2.323 89 K HA 0.652 4.972 4.320 0.000 0.000 0.259 89 K C -1.773 174.874 176.600 0.077 0.000 0.947 89 K CA -0.789 55.546 56.287 0.081 0.000 0.819 89 K CB 2.580 35.119 32.500 0.066 0.000 1.109 89 K HN 0.664 nan 8.250 nan 0.000 0.429 90 L N 2.151 123.442 121.223 0.113 0.000 2.325 90 L HA 0.399 4.739 4.340 0.000 0.000 0.281 90 L C -0.986 175.967 176.870 0.139 0.000 1.004 90 L CA 0.103 54.998 54.840 0.092 0.000 0.823 90 L CB 1.955 44.034 42.059 0.034 0.000 1.236 90 L HN 0.493 nan 8.230 nan 0.000 0.415 91 T N 6.804 121.413 114.554 0.092 0.000 2.758 91 T HA 0.645 4.995 4.350 0.000 0.000 0.285 91 T C -0.227 174.523 174.700 0.083 0.000 0.981 91 T CA -0.044 62.112 62.100 0.093 0.000 0.965 91 T CB 0.504 69.410 68.868 0.063 0.000 0.927 91 T HN 0.431 nan 8.240 nan 0.000 0.448 92 I N 5.146 125.778 120.570 0.103 0.000 2.468 92 I HA 0.324 4.494 4.170 0.000 0.000 0.285 92 I C -2.488 173.663 176.117 0.058 0.000 1.039 92 I CA -2.747 58.602 61.300 0.081 0.000 1.074 92 I CB 2.356 40.414 38.000 0.096 0.000 1.228 92 I HN 0.301 nan 8.210 nan 0.000 0.436 93 P HA 0.037 nan 4.420 nan 0.000 0.267 93 P C 1.141 178.399 177.300 -0.070 0.000 1.201 93 P CA -0.066 63.052 63.100 0.029 0.000 0.775 93 P CB 0.600 32.404 31.700 0.173 0.000 0.854 94 I N -2.244 118.148 120.570 -0.297 0.000 3.001 94 I HA -0.081 4.089 4.170 0.000 0.000 0.268 94 I C 0.621 176.533 176.117 -0.342 0.000 1.267 94 I CA 1.245 62.339 61.300 -0.344 0.000 1.472 94 I CB -0.686 37.048 38.000 -0.443 0.000 1.089 94 I HN 0.075 nan 8.210 nan 0.000 0.468 95 F N 2.483 122.445 119.950 0.020 0.000 2.811 95 F HA 0.403 4.930 4.527 -0.000 0.000 0.301 95 F C 1.676 177.486 175.800 0.016 0.000 1.151 95 F CA -0.199 57.811 58.000 0.016 0.000 1.412 95 F CB -0.669 38.339 39.000 0.013 0.000 1.113 95 F HN 0.036 nan 8.300 nan 0.000 0.579 96 A N 0.749 123.649 122.820 0.134 0.000 2.409 96 A HA 0.474 4.794 4.320 0.000 0.000 0.262 96 A C 0.704 178.327 177.584 0.065 0.000 1.113 96 A CA -0.077 52.016 52.037 0.094 0.000 0.790 96 A CB -0.105 18.936 19.000 0.067 0.000 1.046 96 A HN 0.269 nan 8.150 nan 0.000 0.496 97 T N 0.314 114.902 114.554 0.058 0.000 2.897 97 T HA 0.262 4.612 4.350 0.000 0.000 0.278 97 T C 0.975 175.693 174.700 0.030 0.000 0.981 97 T CA -0.239 61.886 62.100 0.043 0.000 0.973 97 T CB 0.526 69.418 68.868 0.040 0.000 1.092 97 T HN 0.481 nan 8.240 nan 0.000 0.543 98 N N 0.593 119.308 118.700 0.024 0.000 2.069 98 N HA -0.098 4.642 4.740 0.000 0.000 0.191 98 N C 2.184 177.699 175.510 0.009 0.000 1.031 98 N CA 1.835 54.894 53.050 0.016 0.000 0.852 98 N CB -0.689 37.806 38.487 0.014 0.000 1.018 98 N HN 0.625 nan 8.380 nan 0.000 0.423 99 S N 0.597 116.304 115.700 0.011 0.000 2.365 99 S HA -0.157 4.313 4.470 0.000 0.000 0.225 99 S C 1.251 175.854 174.600 0.005 0.000 1.039 99 S CA 1.338 59.542 58.200 0.007 0.000 1.033 99 S CB -0.436 62.769 63.200 0.010 0.000 0.887 99 S HN 0.372 nan 8.310 nan 0.000 0.447 100 D N 0.905 121.313 120.400 0.013 0.000 2.117 100 D HA -0.072 4.568 4.640 0.000 0.000 0.197 100 D C 2.138 178.438 176.300 0.001 0.000 0.987 100 D CA 1.007 55.014 54.000 0.013 0.000 0.829 100 D CB -0.557 40.261 40.800 0.030 0.000 0.961 100 D HN 0.389 nan 8.370 nan 0.000 0.460 101 C N 0.800 120.099 119.300 -0.003 0.000 2.429 101 C HA -0.073 4.387 4.460 0.000 0.000 0.277 101 C C 2.624 177.591 174.990 -0.038 0.000 1.262 101 C CA 0.194 59.197 59.018 -0.025 0.000 1.733 101 C CB -0.838 26.888 27.740 -0.023 0.000 2.010 101 C HN 0.406 nan 8.230 nan 0.000 0.483 102 E N 0.392 120.577 120.200 -0.026 0.000 2.070 102 E HA -0.280 4.070 4.350 0.000 0.000 0.197 102 E C 1.966 178.547 176.600 -0.031 0.000 1.004 102 E CA 1.351 57.733 56.400 -0.029 0.000 0.805 102 E CB -0.268 29.421 29.700 -0.018 0.000 0.744 102 E HN 0.510 nan 8.360 nan 0.000 0.451 103 L N 0.948 122.158 121.223 -0.022 0.000 1.970 103 L HA -0.219 4.121 4.340 0.000 0.000 0.212 103 L C 2.119 178.972 176.870 -0.028 0.000 1.071 103 L CA 1.705 56.533 54.840 -0.020 0.000 0.751 103 L CB -0.415 41.637 42.059 -0.011 0.000 0.889 103 L HN 0.194 nan 8.230 nan 0.000 0.432 104 I N -1.549 119.002 120.570 -0.032 0.000 2.185 104 I HA -0.365 3.805 4.170 0.000 0.000 0.246 104 I C 2.343 178.426 176.117 -0.058 0.000 1.088 104 I CA 1.498 62.773 61.300 -0.042 0.000 1.347 104 I CB -0.498 37.471 38.000 -0.052 0.000 1.041 104 I HN 0.158 nan 8.210 nan 0.000 0.415 105 V N 0.770 120.643 119.914 -0.068 0.000 2.261 105 V HA -0.287 3.833 4.120 0.000 0.000 0.246 105 V C 2.423 178.483 176.094 -0.056 0.000 1.047 105 V CA 1.852 64.106 62.300 -0.077 0.000 1.015 105 V CB -0.647 31.127 31.823 -0.082 0.000 0.642 105 V HN 0.377 nan 8.190 nan 0.000 0.446 106 K N 0.074 120.448 120.400 -0.044 0.000 2.160 106 K HA -0.220 4.100 4.320 0.000 0.000 0.206 106 K C 2.233 178.815 176.600 -0.031 0.000 1.047 106 K CA 1.510 57.777 56.287 -0.034 0.000 0.930 106 K CB -0.414 32.070 32.500 -0.027 0.000 0.720 106 K HN 0.510 nan 8.250 nan 0.000 0.450 107 A N 1.329 124.130 122.820 -0.031 0.000 1.877 107 A HA -0.164 4.157 4.320 0.000 0.000 0.216 107 A C 2.138 179.705 177.584 -0.028 0.000 1.186 107 A CA 1.448 53.469 52.037 -0.026 0.000 0.620 107 A CB -0.413 18.573 19.000 -0.024 0.000 0.822 107 A HN 0.179 nan 8.150 nan 0.000 0.443 108 M N -0.745 118.834 119.600 -0.036 0.000 2.117 108 M HA -0.242 4.238 4.480 0.000 0.000 0.262 108 M C 2.459 178.740 176.300 -0.032 0.000 1.065 108 M CA 1.728 57.007 55.300 -0.036 0.000 1.114 108 M CB -0.489 32.080 32.600 -0.051 0.000 1.361 108 M HN 0.516 nan 8.290 nan 0.000 0.408 109 Q N -0.328 119.451 119.800 -0.035 0.000 2.050 109 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 109 Q C 2.248 178.234 176.000 -0.023 0.000 0.980 109 Q CA 1.505 57.289 55.803 -0.031 0.000 0.840 109 Q CB -0.506 28.212 28.738 -0.034 0.000 0.898 109 Q HN 0.677 nan 8.270 nan 0.000 0.424 110 G N 1.555 110.341 108.800 -0.022 0.000 2.433 110 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 110 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 110 G C 1.426 176.316 174.900 -0.017 0.000 1.186 110 G CA 0.800 45.889 45.100 -0.018 0.000 0.779 110 G HN 0.276 nan 8.290 nan 0.000 0.543 111 L N 0.171 121.384 121.223 -0.017 0.000 2.103 111 L HA -0.057 4.283 4.340 0.000 0.000 0.215 111 L C 2.238 179.101 176.870 -0.012 0.000 1.080 111 L CA 1.652 56.483 54.840 -0.014 0.000 0.764 111 L CB -0.105 41.946 42.059 -0.013 0.000 0.890 111 L HN 0.249 nan 8.230 nan 0.000 0.435 112 L N -1.268 119.948 121.223 -0.011 0.000 2.693 112 L HA 0.126 4.466 4.340 0.000 0.000 0.235 112 L C 0.953 177.819 176.870 -0.007 0.000 1.127 112 L CA -0.310 54.526 54.840 -0.007 0.000 0.914 112 L CB -0.301 41.755 42.059 -0.005 0.000 1.193 112 L HN 0.099 nan 8.230 nan 0.000 0.502 113 K N 1.568 121.962 120.400 -0.010 0.000 2.485 113 K HA -0.051 4.269 4.320 0.000 0.000 0.277 113 K C -0.192 176.404 176.600 -0.007 0.000 0.990 113 K CA -0.249 56.032 56.287 -0.009 0.000 0.994 113 K CB 0.515 33.008 32.500 -0.012 0.000 0.906 113 K HN -0.067 nan 8.250 nan 0.000 0.488 114 D N 2.302 122.699 120.400 -0.004 0.000 2.525 114 D HA 0.001 4.641 4.640 0.000 0.000 0.235 114 D C 1.117 177.414 176.300 -0.004 0.000 1.137 114 D CA 1.881 55.880 54.000 -0.002 0.000 0.868 114 D CB 0.779 41.579 40.800 -0.000 0.000 1.180 114 D HN 0.835 nan 8.370 nan 0.000 0.465 115 G N 2.653 111.451 108.800 -0.003 0.000 2.258 115 G HA2 -0.275 3.685 3.960 0.000 0.000 0.233 115 G HA3 -0.275 3.685 3.960 0.000 0.000 0.233 115 G C 0.643 175.534 174.900 -0.014 0.000 1.006 115 G CA -0.143 44.953 45.100 -0.006 0.000 0.620 115 G HN 0.527 nan 8.290 nan 0.000 0.511 116 N N 1.770 120.460 118.700 -0.016 0.000 2.381 116 N HA 0.451 5.191 4.740 0.000 0.000 0.254 116 N C -1.031 174.460 175.510 -0.030 0.000 1.264 116 N CA -1.171 51.865 53.050 -0.024 0.000 0.942 116 N CB 0.576 39.050 38.487 -0.020 0.000 1.190 116 N HN 0.070 nan 8.380 nan 0.000 0.495 117 P HA -0.105 nan 4.420 nan 0.000 0.205 117 P C 1.296 178.572 177.300 -0.040 0.000 1.181 117 P CA 0.970 64.032 63.100 -0.062 0.000 0.933 117 P CB 0.089 31.744 31.700 -0.074 0.000 0.775 118 I N 0.155 120.707 120.570 -0.029 0.000 2.113 118 I HA -0.243 3.927 4.170 0.000 0.000 0.242 118 I C -0.518 175.598 176.117 -0.002 0.000 1.057 118 I CA 2.763 64.055 61.300 -0.013 0.000 1.314 118 I CB -2.411 35.585 38.000 -0.008 0.000 1.022 118 I HN 0.225 nan 8.210 nan 0.000 0.408 119 P HA -0.142 nan 4.420 nan 0.000 0.215 119 P C 1.778 179.085 177.300 0.012 0.000 1.157 119 P CA 2.296 65.400 63.100 0.007 0.000 0.859 119 P CB -0.255 31.448 31.700 0.004 0.000 0.786 120 S N -0.359 115.344 115.700 0.005 0.000 2.474 120 S HA -0.005 4.465 4.470 0.000 0.000 0.235 120 S C 2.125 176.742 174.600 0.028 0.000 0.997 120 S CA 0.965 59.174 58.200 0.014 0.000 0.949 120 S CB -1.117 62.086 63.200 0.006 0.000 0.766 120 S HN 0.158 nan 8.310 nan 0.000 0.517 121 A N 2.149 124.982 122.820 0.021 0.000 1.855 121 A HA 0.263 4.583 4.320 0.000 0.000 0.213 121 A C 2.166 179.779 177.584 0.048 0.000 1.195 121 A CA 1.019 53.083 52.037 0.044 0.000 0.610 121 A CB -0.794 18.221 19.000 0.024 0.000 0.837 121 A HN 0.523 nan 8.150 nan 0.000 0.444 122 I N 0.273 120.863 120.570 0.033 0.000 2.194 122 I HA -0.329 3.841 4.170 0.000 0.000 0.246 122 I C 2.799 178.937 176.117 0.036 0.000 1.093 122 I CA 1.216 62.536 61.300 0.033 0.000 1.355 122 I CB -0.268 37.750 38.000 0.030 0.000 1.046 122 I HN 0.357 nan 8.210 nan 0.000 0.413 123 A N 0.279 123.121 122.820 0.036 0.000 2.178 123 A HA 0.109 4.429 4.320 0.000 0.000 0.218 123 A C 1.858 179.466 177.584 0.040 0.000 1.157 123 A CA 1.530 53.590 52.037 0.038 0.000 0.689 123 A CB -0.444 18.577 19.000 0.035 0.000 0.787 123 A HN 0.448 nan 8.150 nan 0.000 0.465 124 A N -0.941 121.905 122.820 0.044 0.000 2.631 124 A HA 0.407 4.727 4.320 0.000 0.000 0.294 124 A C 0.485 178.090 177.584 0.036 0.000 1.156 124 A CA -0.143 51.921 52.037 0.044 0.000 0.963 124 A CB -0.288 18.748 19.000 0.060 0.000 1.202 124 A HN 0.326 nan 8.150 nan 0.000 0.523 125 N N 0.272 118.988 118.700 0.026 0.000 2.696 125 N HA -0.144 4.596 4.740 0.000 0.000 0.249 125 N C -0.213 175.311 175.510 0.023 0.000 1.090 125 N CA 1.446 54.503 53.050 0.012 0.000 0.716 125 N CB -0.954 37.531 38.487 -0.004 0.000 1.020 125 N HN 0.536 nan 8.380 nan 0.000 0.548 126 S N -1.659 114.072 115.700 0.052 0.000 2.677 126 S HA 0.850 5.320 4.470 0.000 0.000 0.304 126 S C 0.905 175.564 174.600 0.098 0.000 1.108 126 S CA -0.205 58.046 58.200 0.085 0.000 0.944 126 S CB 2.541 65.835 63.200 0.156 0.000 1.127 126 S HN 0.375 nan 8.310 nan 0.000 0.511 127 G N 0.009 108.891 108.800 0.136 0.000 3.008 127 G HA2 0.639 4.599 3.960 0.000 0.000 0.181 127 G HA3 0.639 4.599 3.960 0.000 0.000 0.181 127 G C -0.828 174.164 174.900 0.153 0.000 1.309 127 G CA -0.570 44.597 45.100 0.111 0.000 1.009 127 G HN 0.503 nan 8.290 nan 0.000 0.584 128 I N 0.263 120.893 120.570 0.099 0.000 2.664 128 I HA 0.542 4.712 4.170 0.000 0.000 0.308 128 I C -0.252 175.951 176.117 0.144 0.000 0.984 128 I CA -0.676 60.633 61.300 0.014 0.000 1.213 128 I CB 0.780 38.763 38.000 -0.029 0.000 1.379 128 I HN 0.700 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.000 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 -0.001 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