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 2bny_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLAMEL 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 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 S N 0.282 116.033 115.700 0.085 0.000 2.602 2 S HA 0.395 4.865 4.470 0.000 0.000 0.301 2 S C -0.758 173.924 174.600 0.138 0.000 1.091 2 S CA 0.247 58.519 58.200 0.121 0.000 0.895 2 S CB 0.633 63.910 63.200 0.129 0.000 1.090 2 S HN 0.744 nan 8.310 nan 0.000 0.449 3 N N 3.023 121.817 118.700 0.158 0.000 2.280 3 N HA 0.115 4.855 4.740 0.000 0.000 0.192 3 N C -0.078 175.608 175.510 0.293 0.000 1.109 3 N CA -0.138 53.012 53.050 0.167 0.000 0.855 3 N CB -0.085 38.469 38.487 0.112 0.000 0.974 3 N HN 0.417 nan 8.380 nan 0.000 0.482 4 F N 3.546 123.548 119.950 0.087 0.000 2.652 4 F HA 0.328 4.855 4.527 0.000 0.000 0.352 4 F C 0.141 176.008 175.800 0.112 0.000 1.259 4 F CA -0.993 57.036 58.000 0.047 0.000 1.249 4 F CB -1.100 37.807 39.000 -0.155 0.000 1.628 4 F HN 0.005 nan 8.300 nan 0.000 0.654 5 T N 1.020 115.883 114.554 0.514 0.000 2.926 5 T HA 0.513 4.863 4.350 0.000 0.000 0.289 5 T C -0.361 174.683 174.700 0.573 0.000 1.054 5 T CA -1.025 61.285 62.100 0.350 0.000 1.015 5 T CB 1.917 70.930 68.868 0.241 0.000 1.167 5 T HN 0.492 nan 8.240 nan 0.000 0.526 6 Q N 0.585 120.597 119.800 0.355 0.000 2.368 6 Q HA 0.606 4.946 4.340 0.000 0.000 0.237 6 Q C -0.951 175.269 176.000 0.366 0.000 0.987 6 Q CA -0.856 55.155 55.803 0.347 0.000 0.896 6 Q CB 0.447 29.263 28.738 0.131 0.000 1.241 6 Q HN 0.781 nan 8.270 nan 0.000 0.485 7 F N -2.217 117.756 119.950 0.037 0.000 2.693 7 F HA 0.477 5.004 4.527 0.000 0.000 0.309 7 F C -1.529 174.226 175.800 -0.074 0.000 1.129 7 F CA -1.621 56.357 58.000 -0.036 0.000 0.948 7 F CB 0.928 39.876 39.000 -0.088 0.000 1.315 7 F HN 0.417 nan 8.300 nan 0.000 0.447 8 V N 4.694 124.619 119.914 0.018 0.000 2.427 8 V HA 0.217 4.337 4.120 0.000 0.000 0.268 8 V C 0.324 176.374 176.094 -0.074 0.000 1.046 8 V CA -0.057 62.180 62.300 -0.106 0.000 0.970 8 V CB 0.757 32.554 31.823 -0.045 0.000 1.001 8 V HN 0.981 nan 8.190 nan 0.000 0.476 9 L N 7.356 128.417 121.223 -0.271 0.000 2.095 9 L HA 0.290 4.630 4.340 0.000 0.000 0.204 9 L C 0.660 177.468 176.870 -0.104 0.000 1.080 9 L CA 1.705 56.442 54.840 -0.172 0.000 0.759 9 L CB 0.344 42.212 42.059 -0.318 0.000 0.914 9 L HN 0.532 nan 8.230 nan 0.000 0.439 10 V N 1.010 120.820 119.914 -0.172 0.000 2.407 10 V HA 0.307 4.427 4.120 0.000 0.000 0.291 10 V C -1.179 174.858 176.094 -0.096 0.000 1.018 10 V CA -0.845 61.383 62.300 -0.119 0.000 0.842 10 V CB 1.235 32.962 31.823 -0.159 0.000 0.996 10 V HN 0.167 nan 8.190 nan 0.000 0.426 11 D N 3.928 124.297 120.400 -0.052 0.000 2.317 11 D HA 0.309 4.949 4.640 0.000 0.000 0.234 11 D C 0.141 176.423 176.300 -0.031 0.000 1.112 11 D CA -0.173 53.804 54.000 -0.040 0.000 0.840 11 D CB 0.830 41.617 40.800 -0.022 0.000 1.078 11 D HN 0.420 nan 8.370 nan 0.000 0.486 12 N N 3.111 121.791 118.700 -0.034 0.000 2.541 12 N HA 0.258 4.998 4.740 0.000 0.000 0.297 12 N C 0.330 175.827 175.510 -0.020 0.000 1.503 12 N CA -0.113 52.922 53.050 -0.024 0.000 0.919 12 N CB 1.151 39.622 38.487 -0.027 0.000 1.305 12 N HN 0.684 nan 8.380 nan 0.000 0.501 13 G N 0.535 109.324 108.800 -0.018 0.000 2.314 13 G HA2 -0.222 3.738 3.960 0.000 0.000 0.292 13 G HA3 -0.222 3.738 3.960 0.000 0.000 0.292 13 G C 1.071 175.961 174.900 -0.017 0.000 1.059 13 G CA 0.692 45.783 45.100 -0.015 0.000 0.982 13 G HN 0.738 nan 8.290 nan 0.000 0.505 14 G N -1.547 107.241 108.800 -0.021 0.000 2.196 14 G HA2 0.027 3.987 3.960 0.000 0.000 0.268 14 G HA3 0.027 3.987 3.960 0.000 0.000 0.268 14 G C 0.712 175.598 174.900 -0.024 0.000 0.975 14 G CA 1.681 46.767 45.100 -0.022 0.000 0.648 14 G HN 2.656 nan 8.290 nan 0.000 0.538 15 T N -3.651 110.889 114.554 -0.024 0.000 3.068 15 T HA 0.676 5.026 4.350 0.000 0.000 0.364 15 T C 0.898 175.582 174.700 -0.027 0.000 1.161 15 T CA 0.653 62.739 62.100 -0.023 0.000 1.155 15 T CB 1.091 69.949 68.868 -0.017 0.000 1.060 15 T HN 2.057 nan 8.240 nan 0.000 0.513 16 G N 2.093 110.872 108.800 -0.035 0.000 2.154 16 G HA2 -0.147 3.813 3.960 0.000 0.000 0.186 16 G HA3 -0.147 3.813 3.960 0.000 0.000 0.186 16 G C -0.464 174.399 174.900 -0.062 0.000 1.000 16 G CA -0.646 44.430 45.100 -0.040 0.000 0.664 16 G HN 0.722 nan 8.290 nan 0.000 0.513 17 D N 0.685 121.044 120.400 -0.069 0.000 2.401 17 D HA 0.381 5.021 4.640 0.000 0.000 0.254 17 D C 0.692 176.903 176.300 -0.147 0.000 1.192 17 D CA 0.187 54.130 54.000 -0.095 0.000 0.885 17 D CB 1.604 42.358 40.800 -0.076 0.000 1.147 17 D HN 0.121 nan 8.370 nan 0.000 0.478 18 V N 3.330 123.111 119.914 -0.222 0.000 2.356 18 V HA 0.150 4.270 4.120 0.000 0.000 0.258 18 V C 0.795 176.684 176.094 -0.341 0.000 1.065 18 V CA -0.236 61.847 62.300 -0.362 0.000 0.935 18 V CB 0.759 32.171 31.823 -0.685 0.000 1.061 18 V HN 0.534 nan 8.190 nan 0.000 0.484 19 T N 4.922 119.315 114.554 -0.267 0.000 2.867 19 T HA 0.629 4.979 4.350 0.000 0.000 0.282 19 T C -0.668 173.862 174.700 -0.284 0.000 1.000 19 T CA -0.359 61.586 62.100 -0.258 0.000 1.042 19 T CB 1.537 70.312 68.868 -0.154 0.000 0.973 19 T HN 0.323 nan 8.240 nan 0.000 0.465 20 V N 3.539 123.212 119.914 -0.402 0.000 2.628 20 V HA 0.885 5.005 4.120 0.000 0.000 0.306 20 V C 0.029 176.051 176.094 -0.120 0.000 1.045 20 V CA -0.480 61.629 62.300 -0.319 0.000 0.905 20 V CB 1.612 33.112 31.823 -0.539 0.000 0.997 20 V HN 1.227 nan 8.190 nan 0.000 0.436 21 A N 6.221 129.095 122.820 0.090 0.000 2.469 21 A HA 0.952 5.272 4.320 0.000 0.000 0.299 21 A C -2.999 174.661 177.584 0.127 0.000 1.098 21 A CA -2.036 50.105 52.037 0.173 0.000 0.737 21 A CB 1.977 20.992 19.000 0.024 0.000 1.312 21 A HN 0.616 nan 8.150 nan 0.000 0.414 22 P HA 0.064 nan 4.420 nan 0.000 0.264 22 P C 0.545 177.598 177.300 -0.411 0.000 1.193 22 P CA 0.808 63.457 63.100 -0.751 0.000 0.763 22 P CB 0.865 31.787 31.700 -1.296 0.000 0.810 23 S N 0.944 116.470 115.700 -0.289 0.000 2.653 23 S HA 0.239 4.709 4.470 0.000 0.000 0.259 23 S C 0.368 174.933 174.600 -0.058 0.000 1.076 23 S CA -0.115 58.013 58.200 -0.119 0.000 1.051 23 S CB 0.083 63.273 63.200 -0.018 0.000 0.994 23 S HN 0.443 nan 8.310 nan 0.000 0.552 24 N N -0.579 118.115 118.700 -0.010 0.000 2.935 24 N HA 0.395 5.135 4.740 0.000 0.000 0.248 24 N C -2.125 173.537 175.510 0.253 0.000 1.276 24 N CA -0.495 52.615 53.050 0.099 0.000 0.906 24 N CB 1.303 39.844 38.487 0.090 0.000 1.564 24 N HN 0.045 nan 8.380 nan 0.000 0.500 25 F N 0.912 120.919 119.950 0.095 0.000 2.901 25 F HA 0.531 5.058 4.527 0.000 0.000 0.329 25 F C -0.098 175.720 175.800 0.029 0.000 1.185 25 F CA -0.427 57.625 58.000 0.086 0.000 1.114 25 F CB -0.171 38.931 39.000 0.171 0.000 1.199 25 F HN 0.551 nan 8.300 nan 0.000 0.513 26 A N 1.190 124.140 122.820 0.218 0.000 2.488 26 A HA 0.352 4.672 4.320 0.000 0.000 0.249 26 A C 0.910 178.543 177.584 0.082 0.000 1.083 26 A CA 0.514 52.606 52.037 0.091 0.000 0.768 26 A CB -0.144 18.897 19.000 0.068 0.000 1.017 26 A HN 0.485 nan 8.150 nan 0.000 0.496 27 N N 0.838 119.548 118.700 0.016 0.000 2.818 27 N HA -0.197 4.543 4.740 0.000 0.000 0.250 27 N C 0.842 176.370 175.510 0.029 0.000 1.108 27 N CA 1.922 54.979 53.050 0.012 0.000 0.745 27 N CB -1.446 37.060 38.487 0.031 0.000 1.104 27 N HN 2.122 nan 8.380 nan 0.000 0.557 28 G N -1.565 107.242 108.800 0.012 0.000 2.153 28 G HA2 -0.318 3.642 3.960 0.000 0.000 0.252 28 G HA3 -0.318 3.642 3.960 0.000 0.000 0.252 28 G C -0.045 175.013 174.900 0.262 0.000 0.994 28 G CA 0.489 45.639 45.100 0.083 0.000 0.698 28 G HN 0.505 nan 8.290 nan 0.000 0.521 29 V N 0.910 120.987 119.914 0.271 0.000 2.334 29 V HA 0.735 4.855 4.120 0.000 0.000 0.281 29 V C 0.710 176.875 176.094 0.118 0.000 1.016 29 V CA -0.467 61.937 62.300 0.174 0.000 0.832 29 V CB 1.279 33.176 31.823 0.123 0.000 0.999 29 V HN 1.014 nan 8.190 nan 0.000 0.439 30 A N 4.466 127.166 122.820 -0.201 0.000 2.409 30 A HA 0.566 4.886 4.320 0.000 0.000 0.267 30 A C 0.063 177.492 177.584 -0.259 0.000 1.127 30 A CA -0.119 51.475 52.037 -0.737 0.000 0.795 30 A CB 0.341 18.384 19.000 -1.596 0.000 1.061 30 A HN 0.851 nan 8.150 nan 0.000 0.502 31 E N 2.303 122.439 120.200 -0.107 0.000 2.244 31 E HA 0.552 4.902 4.350 0.000 0.000 0.266 31 E C -1.555 175.104 176.600 0.100 0.000 0.914 31 E CA -0.609 55.865 56.400 0.124 0.000 0.794 31 E CB 1.229 31.004 29.700 0.125 0.000 1.210 31 E HN 0.745 nan 8.360 nan 0.000 0.414 32 W N 4.655 126.059 121.300 0.174 0.000 3.129 32 W HA 0.382 5.042 4.660 0.000 0.000 0.333 32 W C -0.611 175.938 176.519 0.050 0.000 1.141 32 W CA -0.701 56.715 57.345 0.120 0.000 1.224 32 W CB 1.850 31.398 29.460 0.146 0.000 1.393 32 W HN 0.428 nan 8.180 nan 0.000 0.499 33 I N 0.214 120.916 120.570 0.220 0.000 3.095 33 I HA 0.606 4.776 4.170 0.000 0.000 0.310 33 I C -0.164 175.995 176.117 0.069 0.000 1.196 33 I CA -0.891 60.489 61.300 0.134 0.000 0.985 33 I CB 1.265 39.324 38.000 0.099 0.000 1.250 33 I HN 0.281 nan 8.210 nan 0.000 0.446 34 S N 1.985 117.721 115.700 0.060 0.000 2.669 34 S HA 0.379 4.849 4.470 0.000 0.000 0.270 34 S C 0.379 174.988 174.600 0.014 0.000 1.225 34 S CA -0.535 57.670 58.200 0.008 0.000 0.991 34 S CB 0.852 64.064 63.200 0.020 0.000 0.987 34 S HN 0.619 nan 8.310 nan 0.000 0.552 35 S N 2.216 117.910 115.700 -0.011 0.000 3.593 35 S HA 0.170 4.640 4.470 0.000 0.000 0.224 35 S C -0.333 174.269 174.600 0.003 0.000 1.333 35 S CA -0.374 57.822 58.200 -0.007 0.000 1.164 35 S CB -1.480 61.707 63.200 -0.020 0.000 1.281 35 S HN 0.626 nan 8.310 nan 0.000 0.457 36 N N 0.655 119.366 118.700 0.017 0.000 2.890 36 N HA 0.468 5.208 4.740 0.000 0.000 0.317 36 N C -0.360 175.155 175.510 0.009 0.000 1.355 36 N CA -0.811 52.248 53.050 0.015 0.000 0.803 36 N CB 0.517 39.021 38.487 0.029 0.000 1.465 36 N HN 0.224 nan 8.380 nan 0.000 0.591 37 S N -0.575 115.127 115.700 0.002 0.000 2.592 37 S HA 0.254 4.724 4.470 0.000 0.000 0.271 37 S C 1.064 175.666 174.600 0.003 0.000 1.326 37 S CA -0.401 57.800 58.200 0.000 0.000 1.024 37 S CB 1.313 64.510 63.200 -0.005 0.000 0.921 37 S HN 0.510 nan 8.310 nan 0.000 0.527 38 R N 1.519 122.023 120.500 0.007 0.000 2.170 38 R HA -0.114 4.226 4.340 0.000 0.000 0.242 38 R C 2.417 178.719 176.300 0.005 0.000 1.145 38 R CA 1.919 58.027 56.100 0.013 0.000 0.984 38 R CB -0.973 29.337 30.300 0.017 0.000 0.869 38 R HN 0.904 nan 8.270 nan 0.000 0.455 39 S N -1.170 114.527 115.700 -0.005 0.000 2.461 39 S HA -0.058 4.412 4.470 0.000 0.000 0.228 39 S C 1.249 175.823 174.600 -0.044 0.000 1.005 39 S CA 0.515 58.705 58.200 -0.017 0.000 0.942 39 S CB 0.123 63.313 63.200 -0.015 0.000 0.776 39 S HN 0.425 nan 8.310 nan 0.000 0.514 40 Q N 0.530 120.303 119.800 -0.045 0.000 2.159 40 Q HA 0.508 4.848 4.340 0.000 0.000 0.217 40 Q C 0.014 175.975 176.000 -0.064 0.000 0.818 40 Q CA -0.171 55.586 55.803 -0.077 0.000 1.008 40 Q CB 1.113 29.814 28.738 -0.062 0.000 1.148 40 Q HN 0.621 nan 8.270 nan 0.000 0.491 41 A N 0.390 123.194 122.820 -0.027 0.000 2.316 41 A HA 0.438 4.758 4.320 0.000 0.000 0.284 41 A C -0.984 176.612 177.584 0.021 0.000 1.115 41 A CA -0.290 51.769 52.037 0.037 0.000 0.812 41 A CB 0.252 19.284 19.000 0.054 0.000 1.064 41 A HN 0.189 nan 8.150 nan 0.000 0.489 42 Y N 0.821 121.091 120.300 -0.050 0.000 2.346 42 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 42 Y C 0.746 176.638 175.900 -0.013 0.000 1.178 42 Y CA 0.820 58.888 58.100 -0.053 0.000 1.331 42 Y CB 0.975 39.392 38.460 -0.072 0.000 1.253 42 Y HN 0.657 nan 8.280 nan 0.000 0.529 43 K N 2.074 122.559 120.400 0.143 0.000 2.427 43 K HA 0.732 5.052 4.320 0.000 0.000 0.252 43 K C -2.137 174.566 176.600 0.172 0.000 0.931 43 K CA -0.650 55.728 56.287 0.151 0.000 0.793 43 K CB 1.502 34.071 32.500 0.116 0.000 1.211 43 K HN 0.467 nan 8.250 nan 0.000 0.426 44 V N 2.885 122.946 119.914 0.245 0.000 2.577 44 V HA 0.449 4.569 4.120 0.000 0.000 0.303 44 V C -0.536 175.808 176.094 0.417 0.000 1.042 44 V CA -0.725 61.733 62.300 0.263 0.000 0.872 44 V CB 1.661 33.592 31.823 0.180 0.000 0.998 44 V HN 0.981 nan 8.190 nan 0.000 0.423 45 T N 0.757 115.498 114.554 0.312 0.000 2.893 45 T HA 0.748 5.098 4.350 0.000 0.000 0.291 45 T C -0.809 174.051 174.700 0.267 0.000 1.028 45 T CA -0.729 61.560 62.100 0.317 0.000 0.995 45 T CB 1.735 70.728 68.868 0.208 0.000 1.051 45 T HN 0.849 nan 8.240 nan 0.000 0.470 46 C N 2.675 122.133 119.300 0.264 0.000 2.888 46 C HA 0.938 5.398 4.460 0.000 0.000 0.308 46 C C -0.995 174.062 174.990 0.112 0.000 1.213 46 C CA 0.117 59.254 59.018 0.198 0.000 1.461 46 C CB 0.796 28.693 27.740 0.262 0.000 1.934 46 C HN 1.510 nan 8.230 nan 0.000 0.474 47 S N 3.594 119.356 115.700 0.103 0.000 2.535 47 S HA 0.759 5.229 4.470 0.000 0.000 0.272 47 S C -1.543 173.042 174.600 -0.025 0.000 1.149 47 S CA -0.593 57.638 58.200 0.051 0.000 0.888 47 S CB 0.972 64.207 63.200 0.058 0.000 1.110 47 S HN 1.093 nan 8.310 nan 0.000 0.463 48 V N 2.381 122.222 119.914 -0.122 0.000 2.581 48 V HA 0.827 4.947 4.120 0.000 0.000 0.303 48 V C 0.097 176.073 176.094 -0.197 0.000 1.041 48 V CA -0.754 61.347 62.300 -0.333 0.000 0.907 48 V CB 1.598 33.100 31.823 -0.535 0.000 0.994 48 V HN 1.104 nan 8.190 nan 0.000 0.442 49 R N 2.780 123.164 120.500 -0.194 0.000 2.651 49 R HA 0.501 4.841 4.340 0.000 0.000 0.278 49 R C -0.931 175.302 176.300 -0.111 0.000 1.010 49 R CA -0.787 55.245 56.100 -0.114 0.000 0.896 49 R CB 1.922 32.183 30.300 -0.065 0.000 1.211 49 R HN 0.649 nan 8.270 nan 0.000 0.456 50 Q N 2.229 121.979 119.800 -0.084 0.000 3.026 50 Q HA 0.080 4.420 4.340 0.000 0.000 0.258 50 Q C 0.616 176.587 176.000 -0.048 0.000 1.388 50 Q CA 0.356 56.116 55.803 -0.071 0.000 1.000 50 Q CB 0.436 29.136 28.738 -0.063 0.000 1.634 50 Q HN 0.769 nan 8.270 nan 0.000 0.571 51 S N 0.311 115.986 115.700 -0.041 0.000 2.392 51 S HA -0.167 4.303 4.470 0.000 0.000 0.232 51 S C 1.002 175.594 174.600 -0.013 0.000 1.041 51 S CA 1.168 59.355 58.200 -0.021 0.000 1.026 51 S CB -0.127 63.067 63.200 -0.010 0.000 0.845 51 S HN 0.483 nan 8.310 nan 0.000 0.465 52 S N -1.514 114.176 115.700 -0.016 0.000 2.851 52 S HA 0.769 5.239 4.470 0.000 0.000 0.313 52 S C 0.837 175.427 174.600 -0.017 0.000 1.163 52 S CA -0.143 58.052 58.200 -0.008 0.000 0.850 52 S CB 0.861 64.065 63.200 0.005 0.000 1.245 52 S HN 0.532 nan 8.310 nan 0.000 0.558 53 A N 0.243 123.059 122.820 -0.007 0.000 1.968 53 A HA 0.144 4.464 4.320 0.000 0.000 0.217 53 A C 1.651 179.217 177.584 -0.030 0.000 1.169 53 A CA 1.099 53.129 52.037 -0.012 0.000 0.638 53 A CB -0.517 18.487 19.000 0.007 0.000 0.812 53 A HN 0.772 nan 8.150 nan 0.000 0.446 54 Q N -0.858 118.933 119.800 -0.015 0.000 2.159 54 Q HA 0.239 4.579 4.340 0.000 0.000 0.217 54 Q C -0.822 175.142 176.000 -0.060 0.000 0.818 54 Q CA -0.198 55.578 55.803 -0.046 0.000 1.008 54 Q CB 0.448 29.243 28.738 0.094 0.000 1.148 54 Q HN 0.683 nan 8.270 nan 0.000 0.491 55 N N 0.170 118.846 118.700 -0.039 0.000 2.321 55 N HA 0.535 5.275 4.740 0.000 0.000 0.290 55 N C -1.291 174.197 175.510 -0.037 0.000 1.212 55 N CA -0.695 52.341 53.050 -0.023 0.000 0.767 55 N CB 1.898 40.391 38.487 0.010 0.000 1.494 55 N HN -0.133 nan 8.380 nan 0.000 0.479 56 R N 0.908 121.395 120.500 -0.021 0.000 2.686 56 R HA 0.401 4.741 4.340 0.000 0.000 0.283 56 R C -1.444 174.850 176.300 -0.011 0.000 0.978 56 R CA -0.719 55.352 56.100 -0.049 0.000 0.897 56 R CB 1.864 32.124 30.300 -0.067 0.000 1.192 56 R HN 0.396 nan 8.270 nan 0.000 0.457 57 K N 2.819 123.182 120.400 -0.061 0.000 2.463 57 K HA 0.309 4.629 4.320 0.000 0.000 0.255 57 K C -1.598 174.979 176.600 -0.037 0.000 0.942 57 K CA -0.566 55.726 56.287 0.008 0.000 0.814 57 K CB 0.993 33.502 32.500 0.013 0.000 1.122 57 K HN 0.432 nan 8.250 nan 0.000 0.425 58 Y N 1.433 121.738 120.300 0.008 0.000 2.320 58 Y HA 0.261 4.811 4.550 0.000 0.000 0.334 58 Y C 0.235 176.146 175.900 0.018 0.000 1.055 58 Y CA -0.201 57.906 58.100 0.012 0.000 1.143 58 Y CB 2.195 40.657 38.460 0.004 0.000 1.193 58 Y HN 0.394 nan 8.280 nan 0.000 0.477 59 T N 5.711 120.361 114.554 0.160 0.000 2.791 59 T HA 0.613 4.963 4.350 0.000 0.000 0.288 59 T C -0.525 174.251 174.700 0.127 0.000 0.999 59 T CA -0.480 61.690 62.100 0.116 0.000 0.952 59 T CB 0.130 69.045 68.868 0.079 0.000 0.938 59 T HN 0.368 nan 8.240 nan 0.000 0.444 60 I N 3.294 123.931 120.570 0.111 0.000 2.509 60 I HA 0.523 4.693 4.170 0.000 0.000 0.293 60 I C -0.202 175.975 176.117 0.101 0.000 1.020 60 I CA -0.896 60.467 61.300 0.105 0.000 1.088 60 I CB 2.068 40.111 38.000 0.071 0.000 1.267 60 I HN 0.272 nan 8.210 nan 0.000 0.430 61 K N 4.947 125.419 120.400 0.119 0.000 2.464 61 K HA 0.789 5.109 4.320 0.000 0.000 0.253 61 K C -1.593 175.087 176.600 0.134 0.000 0.933 61 K CA -0.799 55.566 56.287 0.130 0.000 0.801 61 K CB 3.290 35.878 32.500 0.145 0.000 1.271 61 K HN 0.238 nan 8.250 nan 0.000 0.430 62 V N 1.815 121.804 119.914 0.124 0.000 2.709 62 V HA 0.324 4.444 4.120 0.000 0.000 0.308 62 V C -0.892 175.242 176.094 0.067 0.000 1.062 62 V CA -0.858 61.505 62.300 0.105 0.000 0.901 62 V CB 2.021 33.898 31.823 0.090 0.000 1.003 62 V HN 0.738 nan 8.190 nan 0.000 0.425 63 E N 2.493 122.705 120.200 0.019 0.000 2.155 63 E HA 0.570 4.920 4.350 0.000 0.000 0.264 63 E C -1.447 175.037 176.600 -0.193 0.000 0.886 63 E CA -0.483 55.826 56.400 -0.151 0.000 0.752 63 E CB 2.392 32.005 29.700 -0.146 0.000 1.133 63 E HN 0.462 nan 8.360 nan 0.000 0.414 64 V N 6.174 125.931 119.914 -0.262 0.000 2.328 64 V HA 0.342 4.462 4.120 0.000 0.000 0.278 64 V C -2.051 173.750 176.094 -0.488 0.000 1.021 64 V CA -1.628 60.453 62.300 -0.364 0.000 0.838 64 V CB 1.095 32.859 31.823 -0.098 0.000 0.999 64 V HN 0.566 nan 8.190 nan 0.000 0.447 65 P HA 0.403 nan 4.420 nan 0.000 0.285 65 P C -1.208 175.691 177.300 -0.668 0.000 1.269 65 P CA -0.978 61.755 63.100 -0.611 0.000 0.844 65 P CB 1.904 33.285 31.700 -0.532 0.000 1.094 66 K N 2.576 122.491 120.400 -0.807 0.000 2.357 66 K HA 0.262 4.582 4.320 0.000 0.000 0.251 66 K C -0.369 175.893 176.600 -0.564 0.000 1.069 66 K CA -0.831 54.895 56.287 -0.935 0.000 0.994 66 K CB -0.919 30.414 32.500 -1.945 0.000 1.411 66 K HN 0.312 nan 8.250 nan 0.000 0.450 67 V N 1.483 121.180 119.914 -0.362 0.000 2.763 67 V HA 0.670 4.790 4.120 0.000 0.000 0.306 67 V C 0.219 176.203 176.094 -0.184 0.000 1.059 67 V CA 0.048 62.212 62.300 -0.227 0.000 1.138 67 V CB 0.347 32.086 31.823 -0.140 0.000 0.940 67 V HN 0.742 nan 8.190 nan 0.000 0.489 68 A N 3.354 126.092 122.820 -0.137 0.000 2.581 68 A HA 0.826 5.146 4.320 0.000 0.000 0.290 68 A C -0.352 177.195 177.584 -0.063 0.000 1.119 68 A CA -0.525 51.455 52.037 -0.095 0.000 0.670 68 A CB 1.567 20.506 19.000 -0.101 0.000 1.280 68 A HN 0.958 nan 8.150 nan 0.000 0.425 69 T N 1.415 115.944 114.554 -0.042 0.000 2.809 69 T HA 0.574 4.924 4.350 0.000 0.000 0.284 69 T C -0.526 174.162 174.700 -0.019 0.000 0.992 69 T CA -0.153 61.930 62.100 -0.028 0.000 0.957 69 T CB 1.162 70.017 68.868 -0.022 0.000 0.942 69 T HN 0.646 nan 8.240 nan 0.000 0.439 70 Q N 1.903 121.693 119.800 -0.016 0.000 2.312 70 Q HA 0.444 4.784 4.340 0.000 0.000 0.263 70 Q C -0.826 175.172 176.000 -0.004 0.000 0.995 70 Q CA -0.634 55.164 55.803 -0.008 0.000 0.853 70 Q CB 1.153 29.888 28.738 -0.005 0.000 1.300 70 Q HN 0.514 nan 8.270 nan 0.000 0.448 71 T N 3.517 118.070 114.554 -0.001 0.000 3.316 71 T HA 0.239 4.589 4.350 0.000 0.000 0.341 71 T C -0.596 174.105 174.700 0.002 0.000 1.397 71 T CA -0.297 61.803 62.100 0.000 0.000 1.085 71 T CB -0.150 68.719 68.868 0.001 0.000 1.160 71 T HN 0.347 nan 8.240 nan 0.000 0.694 72 V N 2.241 122.156 119.914 0.002 0.000 2.353 72 V HA 0.536 4.656 4.120 0.000 0.000 0.264 72 V C 1.316 177.412 176.094 0.003 0.000 1.049 72 V CA -0.328 61.974 62.300 0.004 0.000 0.896 72 V CB 0.134 31.959 31.823 0.004 0.000 1.025 72 V HN 0.997 nan 8.190 nan 0.000 0.475 73 G N 3.828 112.630 108.800 0.004 0.000 2.182 73 G HA2 0.078 4.038 3.960 0.000 0.000 0.248 73 G HA3 0.078 4.038 3.960 0.000 0.000 0.248 73 G C 1.045 175.947 174.900 0.002 0.000 1.042 73 G CA 0.296 45.398 45.100 0.003 0.000 0.775 73 G HN 2.111 nan 8.290 nan 0.000 0.501 74 G N -3.059 105.742 108.800 0.002 0.000 2.205 74 G HA2 -0.047 3.913 3.960 0.000 0.000 0.261 74 G HA3 -0.047 3.913 3.960 0.000 0.000 0.261 74 G C 0.468 175.368 174.900 0.001 0.000 0.980 74 G CA 0.778 45.879 45.100 0.001 0.000 0.632 74 G HN 1.819 nan 8.290 nan 0.000 0.533 75 V N 1.035 120.950 119.914 0.000 0.000 2.435 75 V HA 0.521 4.641 4.120 0.000 0.000 0.290 75 V C 0.267 176.360 176.094 -0.002 0.000 1.030 75 V CA -1.062 61.237 62.300 -0.001 0.000 0.881 75 V CB 1.761 33.583 31.823 -0.000 0.000 0.983 75 V HN 0.362 nan 8.190 nan 0.000 0.445 76 E N 4.602 124.800 120.200 -0.003 0.000 2.289 76 E HA 0.571 4.921 4.350 0.000 0.000 0.278 76 E C -1.131 175.465 176.600 -0.006 0.000 1.032 76 E CA -0.283 56.114 56.400 -0.005 0.000 0.854 76 E CB 1.361 31.057 29.700 -0.006 0.000 1.046 76 E HN 0.473 nan 8.360 nan 0.000 0.409 77 L N 4.501 125.719 121.223 -0.008 0.000 2.381 77 L HA 0.438 4.778 4.340 0.000 0.000 0.268 77 L C -2.319 174.542 176.870 -0.015 0.000 0.997 77 L CA -2.454 52.380 54.840 -0.010 0.000 0.818 77 L CB 2.251 44.306 42.059 -0.007 0.000 1.310 77 L HN 0.364 nan 8.230 nan 0.000 0.416 78 P HA 0.205 nan 4.420 nan 0.000 0.282 78 P C -0.876 176.405 177.300 -0.031 0.000 1.274 78 P CA 0.005 63.090 63.100 -0.026 0.000 0.770 78 P CB 2.303 33.989 31.700 -0.023 0.000 0.867 79 V N 2.709 122.596 119.914 -0.045 0.000 3.112 79 V HA 0.817 4.937 4.120 0.000 0.000 0.310 79 V C -1.504 174.537 176.094 -0.088 0.000 1.364 79 V CA -1.080 61.189 62.300 -0.051 0.000 1.058 79 V CB 2.245 34.049 31.823 -0.032 0.000 1.079 79 V HN 0.616 nan 8.190 nan 0.000 0.463 80 A N 0.835 123.596 122.820 -0.098 0.000 2.303 80 A HA 0.821 5.141 4.320 0.000 0.000 0.320 80 A C 0.817 178.310 177.584 -0.152 0.000 1.192 80 A CA 0.187 52.122 52.037 -0.170 0.000 0.821 80 A CB 1.319 20.211 19.000 -0.180 0.000 1.188 80 A HN 1.836 nan 8.150 nan 0.000 0.492 81 A N 3.045 125.715 122.820 -0.250 0.000 1.908 81 A HA 0.216 4.536 4.320 0.000 0.000 0.218 81 A C 0.824 178.410 177.584 0.002 0.000 1.181 81 A CA 1.688 53.632 52.037 -0.156 0.000 0.627 81 A CB -0.350 18.494 19.000 -0.260 0.000 0.818 81 A HN 1.466 nan 8.150 nan 0.000 0.445 82 W N -3.740 117.539 121.300 -0.034 0.000 2.982 82 W HA 0.701 5.361 4.660 0.000 0.000 0.344 82 W C -1.213 175.256 176.519 -0.083 0.000 1.215 82 W CA -1.169 56.161 57.345 -0.025 0.000 1.182 82 W CB 0.399 29.856 29.460 -0.005 0.000 1.437 82 W HN -0.085 nan 8.180 nan 0.000 0.570 83 R N 1.052 121.744 120.500 0.319 0.000 2.750 83 R HA 0.544 4.884 4.340 0.000 0.000 0.281 83 R C -0.765 175.558 176.300 0.037 0.000 0.972 83 R CA -0.772 55.314 56.100 -0.024 0.000 0.912 83 R CB 2.582 32.639 30.300 -0.405 0.000 1.187 83 R HN 0.417 nan 8.270 nan 0.000 0.464 84 S N 1.736 117.392 115.700 -0.074 0.000 2.475 84 S HA 0.511 4.981 4.470 0.000 0.000 0.298 84 S C -1.415 173.059 174.600 -0.210 0.000 1.119 84 S CA -0.480 57.734 58.200 0.024 0.000 1.085 84 S CB 0.458 63.743 63.200 0.141 0.000 1.028 84 S HN 0.402 nan 8.310 nan 0.000 0.489 85 Y N 3.670 124.016 120.300 0.077 0.000 2.341 85 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 85 Y C -0.226 175.706 175.900 0.054 0.000 0.965 85 Y CA -0.995 57.142 58.100 0.062 0.000 1.108 85 Y CB 1.413 39.906 38.460 0.053 0.000 1.180 85 Y HN 0.547 nan 8.280 nan 0.000 0.458 86 L N 3.520 124.850 121.223 0.178 0.000 2.307 86 L HA 0.935 5.275 4.340 0.000 0.000 0.284 86 L C -0.789 176.157 176.870 0.127 0.000 1.023 86 L CA -0.742 54.173 54.840 0.126 0.000 0.810 86 L CB 1.105 43.217 42.059 0.088 0.000 1.231 86 L HN 0.666 nan 8.230 nan 0.000 0.423 87 A N 7.179 130.060 122.820 0.102 0.000 2.385 87 A HA 0.747 5.067 4.320 0.000 0.000 0.290 87 A C -0.798 176.826 177.584 0.066 0.000 1.094 87 A CA -0.558 51.532 52.037 0.089 0.000 0.729 87 A CB 0.928 19.978 19.000 0.084 0.000 1.194 87 A HN 0.841 nan 8.150 nan 0.000 0.442 88 M N 1.167 120.805 119.600 0.063 0.000 2.465 88 M HA 0.785 5.265 4.480 0.000 0.000 0.316 88 M C -1.092 175.243 176.300 0.059 0.000 1.121 88 M CA -0.272 55.058 55.300 0.050 0.000 0.934 88 M CB 2.055 34.676 32.600 0.035 0.000 1.692 88 M HN 0.478 nan 8.290 nan 0.000 0.444 89 E N 2.595 122.827 120.200 0.054 0.000 2.210 89 E HA 0.613 4.963 4.350 0.000 0.000 0.266 89 E C -1.894 174.745 176.600 0.065 0.000 0.883 89 E CA -0.947 55.493 56.400 0.067 0.000 0.761 89 E CB 3.167 32.901 29.700 0.056 0.000 1.156 89 E HN 0.644 nan 8.360 nan 0.000 0.412 90 L N 2.278 123.559 121.223 0.097 0.000 2.376 90 L HA 0.387 4.727 4.340 0.000 0.000 0.275 90 L C -0.993 175.955 176.870 0.129 0.000 0.987 90 L CA -0.123 54.769 54.840 0.087 0.000 0.828 90 L CB 1.959 44.046 42.059 0.046 0.000 1.249 90 L HN 0.364 nan 8.230 nan 0.000 0.409 91 T N 6.681 121.288 114.554 0.088 0.000 2.758 91 T HA 0.630 4.980 4.350 0.000 0.000 0.285 91 T C -0.180 174.569 174.700 0.082 0.000 0.981 91 T CA -0.051 62.100 62.100 0.085 0.000 0.965 91 T CB 0.454 69.356 68.868 0.057 0.000 0.927 91 T HN 0.403 nan 8.240 nan 0.000 0.448 92 I N 6.106 126.734 120.570 0.097 0.000 2.436 92 I HA 0.356 4.526 4.170 0.000 0.000 0.289 92 I C -2.141 174.010 176.117 0.055 0.000 1.010 92 I CA -2.818 58.532 61.300 0.083 0.000 1.098 92 I CB 2.394 40.462 38.000 0.112 0.000 1.266 92 I HN 0.324 nan 8.210 nan 0.000 0.434 93 P HA 0.085 nan 4.420 nan 0.000 0.269 93 P C 1.007 178.272 177.300 -0.058 0.000 1.215 93 P CA -0.093 63.041 63.100 0.056 0.000 0.780 93 P CB 0.969 32.787 31.700 0.196 0.000 0.898 94 I N -2.264 118.137 120.570 -0.281 0.000 2.567 94 I HA -0.181 3.989 4.170 0.000 0.000 0.257 94 I C 1.260 177.126 176.117 -0.419 0.000 1.184 94 I CA 1.388 62.451 61.300 -0.394 0.000 1.451 94 I CB -0.983 36.692 38.000 -0.542 0.000 1.089 94 I HN -0.019 nan 8.210 nan 0.000 0.441 95 F N 2.587 122.547 119.950 0.017 0.000 2.699 95 F HA 0.281 4.808 4.527 0.000 0.000 0.298 95 F C 1.844 177.653 175.800 0.015 0.000 1.154 95 F CA 0.013 58.022 58.000 0.014 0.000 1.457 95 F CB -0.848 38.159 39.000 0.011 0.000 1.106 95 F HN 0.033 nan 8.300 nan 0.000 0.585 96 A N 0.534 123.418 122.820 0.105 0.000 2.454 96 A HA 0.371 4.691 4.320 0.000 0.000 0.260 96 A C 0.714 178.329 177.584 0.052 0.000 1.106 96 A CA -0.156 51.929 52.037 0.079 0.000 0.780 96 A CB -0.203 18.833 19.000 0.059 0.000 1.044 96 A HN 0.154 nan 8.150 nan 0.000 0.498 97 T N 1.912 116.497 114.554 0.051 0.000 2.788 97 T HA 0.082 4.432 4.350 0.000 0.000 0.287 97 T C 1.566 176.281 174.700 0.025 0.000 1.007 97 T CA -0.430 61.693 62.100 0.037 0.000 1.005 97 T CB 0.356 69.246 68.868 0.036 0.000 1.012 97 T HN 0.710 nan 8.240 nan 0.000 0.530 98 N N 1.006 119.718 118.700 0.019 0.000 2.188 98 N HA -0.111 4.629 4.740 0.000 0.000 0.184 98 N C 2.233 177.747 175.510 0.006 0.000 1.018 98 N CA 1.404 54.462 53.050 0.012 0.000 0.858 98 N CB -0.339 38.155 38.487 0.011 0.000 0.989 98 N HN 0.649 nan 8.380 nan 0.000 0.426 99 S N 0.750 116.455 115.700 0.009 0.000 2.383 99 S HA -0.070 4.400 4.470 0.000 0.000 0.227 99 S C 1.383 175.985 174.600 0.005 0.000 1.026 99 S CA 0.862 59.065 58.200 0.005 0.000 0.981 99 S CB -0.157 63.048 63.200 0.007 0.000 0.818 99 S HN 0.095 nan 8.310 nan 0.000 0.472 100 D N 1.143 121.551 120.400 0.013 0.000 2.178 100 D HA -0.001 4.639 4.640 0.000 0.000 0.201 100 D C 1.883 178.186 176.300 0.005 0.000 0.980 100 D CA 0.906 54.915 54.000 0.015 0.000 0.842 100 D CB -0.535 40.284 40.800 0.032 0.000 0.948 100 D HN 0.470 nan 8.370 nan 0.000 0.472 101 C N 0.562 119.862 119.300 0.000 0.000 2.475 101 C HA 0.024 4.484 4.460 0.000 0.000 0.279 101 C C 2.508 177.477 174.990 -0.035 0.000 1.322 101 C CA -0.039 58.968 59.018 -0.018 0.000 1.734 101 C CB -0.546 27.185 27.740 -0.015 0.000 2.005 101 C HN 0.384 nan 8.230 nan 0.000 0.495 102 E N 0.621 120.805 120.200 -0.026 0.000 2.153 102 E HA -0.210 4.140 4.350 0.000 0.000 0.194 102 E C 1.952 178.533 176.600 -0.031 0.000 0.988 102 E CA 0.838 57.219 56.400 -0.032 0.000 0.811 102 E CB -0.186 29.500 29.700 -0.022 0.000 0.746 102 E HN 0.410 nan 8.360 nan 0.000 0.466 103 L N 0.971 122.181 121.223 -0.022 0.000 2.046 103 L HA -0.176 4.164 4.340 0.000 0.000 0.208 103 L C 2.034 178.889 176.870 -0.026 0.000 1.077 103 L CA 1.519 56.348 54.840 -0.019 0.000 0.747 103 L CB -0.303 41.751 42.059 -0.009 0.000 0.896 103 L HN 0.150 nan 8.230 nan 0.000 0.432 104 I N -2.024 118.527 120.570 -0.031 0.000 2.226 104 I HA -0.292 3.878 4.170 0.000 0.000 0.245 104 I C 2.302 178.385 176.117 -0.057 0.000 1.100 104 I CA 1.028 62.303 61.300 -0.040 0.000 1.374 104 I CB -0.438 37.533 38.000 -0.048 0.000 1.057 104 I HN 0.048 nan 8.210 nan 0.000 0.413 105 V N 0.955 120.827 119.914 -0.069 0.000 2.237 105 V HA -0.299 3.821 4.120 0.000 0.000 0.245 105 V C 2.438 178.496 176.094 -0.060 0.000 1.046 105 V CA 1.900 64.152 62.300 -0.080 0.000 1.007 105 V CB -0.729 31.041 31.823 -0.088 0.000 0.638 105 V HN 0.364 nan 8.190 nan 0.000 0.445 106 K N 0.112 120.484 120.400 -0.047 0.000 2.127 106 K HA -0.233 4.087 4.320 0.000 0.000 0.208 106 K C 2.241 178.821 176.600 -0.033 0.000 1.047 106 K CA 1.627 57.892 56.287 -0.037 0.000 0.927 106 K CB -0.441 32.042 32.500 -0.029 0.000 0.716 106 K HN 0.515 nan 8.250 nan 0.000 0.450 107 A N 1.064 123.865 122.820 -0.032 0.000 1.873 107 A HA -0.146 4.174 4.320 0.000 0.000 0.215 107 A C 2.100 179.667 177.584 -0.029 0.000 1.186 107 A CA 1.413 53.434 52.037 -0.026 0.000 0.616 107 A CB -0.396 18.591 19.000 -0.023 0.000 0.823 107 A HN 0.181 nan 8.150 nan 0.000 0.442 108 M N -0.706 118.871 119.600 -0.037 0.000 2.213 108 M HA -0.221 4.259 4.480 0.000 0.000 0.263 108 M C 2.377 178.655 176.300 -0.036 0.000 1.062 108 M CA 1.541 56.818 55.300 -0.038 0.000 1.105 108 M CB -0.475 32.093 32.600 -0.053 0.000 1.385 108 M HN 0.517 nan 8.290 nan 0.000 0.417 109 Q N -0.226 119.550 119.800 -0.040 0.000 2.079 109 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 109 Q C 2.281 178.265 176.000 -0.027 0.000 0.974 109 Q CA 1.436 57.218 55.803 -0.036 0.000 0.840 109 Q CB -0.429 28.285 28.738 -0.039 0.000 0.898 109 Q HN 0.661 nan 8.270 nan 0.000 0.430 110 G N 1.212 109.997 108.800 -0.025 0.000 2.422 110 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 110 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 110 G C 1.415 176.304 174.900 -0.018 0.000 1.140 110 G CA 0.429 45.517 45.100 -0.020 0.000 0.775 110 G HN 0.209 nan 8.290 nan 0.000 0.545 111 L N 0.320 121.532 121.223 -0.019 0.000 2.042 111 L HA 0.063 4.403 4.340 0.000 0.000 0.210 111 L C 2.244 179.106 176.870 -0.013 0.000 1.076 111 L CA 1.583 56.413 54.840 -0.015 0.000 0.749 111 L CB -0.191 41.859 42.059 -0.015 0.000 0.893 111 L HN 0.211 nan 8.230 nan 0.000 0.432 112 L N -0.827 120.388 121.223 -0.014 0.000 2.628 112 L HA 0.121 4.461 4.340 0.000 0.000 0.229 112 L C 0.864 177.728 176.870 -0.010 0.000 1.137 112 L CA -0.249 54.585 54.840 -0.010 0.000 0.909 112 L CB -0.505 41.549 42.059 -0.008 0.000 1.137 112 L HN 0.110 nan 8.230 nan 0.000 0.470 113 K N 1.531 121.924 120.400 -0.013 0.000 2.436 113 K HA -0.012 4.308 4.320 0.000 0.000 0.275 113 K C -0.175 176.418 176.600 -0.010 0.000 0.999 113 K CA -0.371 55.908 56.287 -0.012 0.000 0.980 113 K CB 0.573 33.065 32.500 -0.014 0.000 0.919 113 K HN -0.005 nan 8.250 nan 0.000 0.484 114 D N 2.477 122.872 120.400 -0.008 0.000 2.525 114 D HA -0.007 4.633 4.640 0.000 0.000 0.235 114 D C 1.099 177.393 176.300 -0.010 0.000 1.137 114 D CA 1.816 55.812 54.000 -0.007 0.000 0.868 114 D CB 0.867 41.665 40.800 -0.005 0.000 1.180 114 D HN 0.880 nan 8.370 nan 0.000 0.465 115 G N 2.551 111.345 108.800 -0.011 0.000 2.268 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 115 G C 0.558 175.445 174.900 -0.021 0.000 1.010 115 G CA -0.238 44.853 45.100 -0.015 0.000 0.618 115 G HN 0.511 nan 8.290 nan 0.000 0.516 116 N N 1.826 120.514 118.700 -0.020 0.000 2.444 116 N HA 0.417 5.157 4.740 0.000 0.000 0.255 116 N C -0.924 174.568 175.510 -0.030 0.000 1.255 116 N CA -1.181 51.854 53.050 -0.024 0.000 0.933 116 N CB 0.755 39.230 38.487 -0.020 0.000 1.143 116 N HN 0.046 nan 8.380 nan 0.000 0.453 117 P HA -0.216 nan 4.420 nan 0.000 0.214 117 P C 1.391 178.668 177.300 -0.038 0.000 1.164 117 P CA 1.477 64.546 63.100 -0.051 0.000 0.942 117 P CB 0.170 31.839 31.700 -0.051 0.000 0.791 118 I N -0.360 120.195 120.570 -0.024 0.000 2.091 118 I HA -0.192 3.978 4.170 0.000 0.000 0.239 118 I C -0.371 175.743 176.117 -0.005 0.000 1.061 118 I CA 2.220 63.513 61.300 -0.012 0.000 1.317 118 I CB -2.146 35.851 38.000 -0.006 0.000 1.031 118 I HN 0.127 nan 8.210 nan 0.000 0.401 119 P HA -0.095 nan 4.420 nan 0.000 0.218 119 P C 1.636 178.937 177.300 0.001 0.000 1.149 119 P CA 1.453 64.554 63.100 0.002 0.000 0.817 119 P CB -0.016 31.684 31.700 0.000 0.000 0.785 120 S N 0.539 116.234 115.700 -0.009 0.000 2.356 120 S HA -0.112 4.358 4.470 0.000 0.000 0.223 120 S C 2.263 176.862 174.600 -0.001 0.000 1.032 120 S CA 1.504 59.698 58.200 -0.011 0.000 1.005 120 S CB -1.001 62.181 63.200 -0.031 0.000 0.867 120 S HN 0.217 nan 8.310 nan 0.000 0.449 121 A N 1.544 124.362 122.820 -0.004 0.000 1.873 121 A HA -0.025 4.295 4.320 0.000 0.000 0.215 121 A C 2.094 179.695 177.584 0.029 0.000 1.186 121 A CA 1.210 53.258 52.037 0.019 0.000 0.616 121 A CB -0.783 18.227 19.000 0.016 0.000 0.823 121 A HN 0.463 nan 8.150 nan 0.000 0.442 122 I N -0.067 120.516 120.570 0.022 0.000 2.163 122 I HA -0.314 3.856 4.170 0.000 0.000 0.243 122 I C 2.819 178.952 176.117 0.027 0.000 1.085 122 I CA 1.303 62.617 61.300 0.024 0.000 1.347 122 I CB -0.326 37.688 38.000 0.023 0.000 1.044 122 I HN 0.353 nan 8.210 nan 0.000 0.408 123 A N 0.214 123.049 122.820 0.026 0.000 2.168 123 A HA 0.140 4.460 4.320 0.000 0.000 0.215 123 A C 2.158 179.760 177.584 0.030 0.000 1.152 123 A CA 1.415 53.469 52.037 0.028 0.000 0.716 123 A CB -0.452 18.562 19.000 0.024 0.000 0.794 123 A HN 0.455 nan 8.150 nan 0.000 0.465 124 A N -1.367 121.472 122.820 0.033 0.000 2.390 124 A HA 0.309 4.629 4.320 0.000 0.000 0.232 124 A C 0.708 178.316 177.584 0.040 0.000 1.233 124 A CA 0.185 52.246 52.037 0.040 0.000 0.907 124 A CB -0.175 18.856 19.000 0.053 0.000 0.967 124 A HN 0.376 nan 8.150 nan 0.000 0.512 125 N N 0.382 119.101 118.700 0.032 0.000 2.758 125 N HA -0.147 4.593 4.740 0.000 0.000 0.248 125 N C -0.039 175.491 175.510 0.033 0.000 1.076 125 N CA 1.182 54.244 53.050 0.021 0.000 0.696 125 N CB -1.265 37.227 38.487 0.008 0.000 0.979 125 N HN 0.885 nan 8.380 nan 0.000 0.550 126 S N -2.498 113.237 115.700 0.059 0.000 2.720 126 S HA 0.882 5.352 4.470 0.000 0.000 0.287 126 S C 0.431 175.096 174.600 0.108 0.000 1.168 126 S CA -0.086 58.170 58.200 0.094 0.000 0.832 126 S CB 2.336 65.643 63.200 0.179 0.000 1.166 126 S HN 0.224 nan 8.310 nan 0.000 0.493 127 G N -0.418 108.474 108.800 0.153 0.000 2.671 127 G HA2 0.634 4.594 3.960 0.000 0.000 0.275 127 G HA3 0.634 4.594 3.960 0.000 0.000 0.275 127 G C -1.187 173.836 174.900 0.205 0.000 1.368 127 G CA -0.829 44.355 45.100 0.141 0.000 1.044 127 G HN 0.579 nan 8.290 nan 0.000 0.543 128 I N 0.552 121.204 120.570 0.137 0.000 2.331 128 I HA 0.475 4.645 4.170 0.000 0.000 0.292 128 I C -0.411 175.796 176.117 0.151 0.000 0.998 128 I CA -0.434 60.898 61.300 0.053 0.000 1.267 128 I CB 0.848 38.852 38.000 0.006 0.000 1.386 128 I HN 0.521 nan 8.210 nan 0.000 0.476 129 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