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 2iz8_1_A 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 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 S N -0.764 114.983 115.700 0.079 0.000 2.849 2 S HA 0.298 4.768 4.470 0.000 0.000 0.298 2 S C -0.657 174.020 174.600 0.128 0.000 0.739 2 S CA 0.328 58.593 58.200 0.108 0.000 0.730 2 S CB -0.248 63.020 63.200 0.114 0.000 0.937 2 S HN 1.946 nan 8.310 nan 0.000 0.551 3 N N 3.017 121.801 118.700 0.141 0.000 2.280 3 N HA 0.155 4.895 4.740 0.000 0.000 0.192 3 N C 0.094 175.773 175.510 0.282 0.000 1.109 3 N CA -0.107 53.038 53.050 0.157 0.000 0.855 3 N CB -0.056 38.492 38.487 0.103 0.000 0.974 3 N HN 0.400 nan 8.380 nan 0.000 0.482 4 F N 3.457 123.450 119.950 0.073 0.000 2.678 4 F HA 0.256 4.783 4.527 0.000 0.000 0.358 4 F C 0.243 176.103 175.800 0.100 0.000 1.256 4 F CA -0.996 57.021 58.000 0.030 0.000 1.278 4 F CB -1.352 37.551 39.000 -0.163 0.000 1.681 4 F HN 0.016 nan 8.300 nan 0.000 0.661 5 T N 0.752 115.617 114.554 0.519 0.000 2.926 5 T HA 0.544 4.894 4.350 0.000 0.000 0.289 5 T C -0.301 174.746 174.700 0.579 0.000 1.054 5 T CA -1.076 61.243 62.100 0.365 0.000 1.015 5 T CB 1.838 70.858 68.868 0.252 0.000 1.167 5 T HN 0.449 nan 8.240 nan 0.000 0.526 6 Q N 0.465 120.483 119.800 0.363 0.000 2.382 6 Q HA 0.651 4.991 4.340 0.000 0.000 0.229 6 Q C -0.782 175.439 176.000 0.369 0.000 1.006 6 Q CA -0.902 55.109 55.803 0.346 0.000 0.916 6 Q CB 0.478 29.293 28.738 0.129 0.000 1.235 6 Q HN 0.808 nan 8.270 nan 0.000 0.512 7 F N -3.525 116.454 119.950 0.050 0.000 2.773 7 F HA 0.541 5.068 4.527 0.000 0.000 0.314 7 F C -1.739 174.022 175.800 -0.066 0.000 1.160 7 F CA -1.593 56.391 58.000 -0.027 0.000 0.920 7 F CB 0.770 39.724 39.000 -0.077 0.000 1.323 7 F HN 0.280 nan 8.300 nan 0.000 0.457 8 V N 3.245 123.206 119.914 0.079 0.000 2.405 8 V HA 0.115 4.235 4.120 0.000 0.000 0.264 8 V C 0.670 176.757 176.094 -0.012 0.000 1.048 8 V CA -0.146 62.124 62.300 -0.050 0.000 0.966 8 V CB 0.665 32.486 31.823 -0.005 0.000 1.015 8 V HN 0.872 nan 8.190 nan 0.000 0.477 9 L N 6.575 127.673 121.223 -0.207 0.000 2.127 9 L HA 0.227 4.567 4.340 0.000 0.000 0.203 9 L C 0.739 177.568 176.870 -0.068 0.000 1.080 9 L CA 1.757 56.528 54.840 -0.117 0.000 0.768 9 L CB 0.479 42.388 42.059 -0.251 0.000 0.924 9 L HN 0.442 nan 8.230 nan 0.000 0.444 10 V N 1.168 120.999 119.914 -0.138 0.000 2.376 10 V HA 0.293 4.413 4.120 0.000 0.000 0.287 10 V C -1.151 174.899 176.094 -0.074 0.000 1.015 10 V CA -0.897 61.352 62.300 -0.085 0.000 0.834 10 V CB 1.164 32.923 31.823 -0.106 0.000 1.001 10 V HN 0.154 nan 8.190 nan 0.000 0.428 11 D N 4.148 124.527 120.400 -0.035 0.000 2.347 11 D HA 0.225 4.865 4.640 0.000 0.000 0.235 11 D C 0.065 176.351 176.300 -0.023 0.000 1.149 11 D CA -0.040 53.942 54.000 -0.029 0.000 0.850 11 D CB 0.662 41.453 40.800 -0.014 0.000 1.061 11 D HN 0.412 nan 8.370 nan 0.000 0.487 12 N N 3.161 121.844 118.700 -0.028 0.000 2.806 12 N HA 0.268 5.008 4.740 0.000 0.000 0.315 12 N C 0.260 175.760 175.510 -0.017 0.000 1.738 12 N CA -0.226 52.812 53.050 -0.020 0.000 0.993 12 N CB 1.055 39.528 38.487 -0.023 0.000 1.324 12 N HN 0.666 nan 8.380 nan 0.000 0.493 13 G N 0.585 109.376 108.800 -0.014 0.000 2.386 13 G HA2 -0.246 3.714 3.960 0.000 0.000 0.295 13 G HA3 -0.246 3.714 3.960 0.000 0.000 0.295 13 G C 1.097 175.989 174.900 -0.014 0.000 0.979 13 G CA 0.678 45.771 45.100 -0.012 0.000 1.193 13 G HN 0.777 nan 8.290 nan 0.000 0.508 14 G N -1.060 107.729 108.800 -0.018 0.000 2.244 14 G HA2 0.071 4.031 3.960 0.000 0.000 0.274 14 G HA3 0.071 4.031 3.960 0.000 0.000 0.274 14 G C 0.555 175.442 174.900 -0.022 0.000 1.002 14 G CA 1.502 46.590 45.100 -0.020 0.000 0.740 14 G HN 2.620 nan 8.290 nan 0.000 0.516 15 T N -4.249 110.291 114.554 -0.024 0.000 3.313 15 T HA 0.648 4.998 4.350 0.000 0.000 0.333 15 T C 0.794 175.478 174.700 -0.026 0.000 0.904 15 T CA 0.622 62.708 62.100 -0.023 0.000 1.079 15 T CB 1.178 70.036 68.868 -0.016 0.000 1.017 15 T HN 1.987 nan 8.240 nan 0.000 0.471 16 G N 2.019 110.798 108.800 -0.035 0.000 2.148 16 G HA2 -0.152 3.808 3.960 0.000 0.000 0.203 16 G HA3 -0.152 3.808 3.960 0.000 0.000 0.203 16 G C -0.483 174.382 174.900 -0.059 0.000 0.993 16 G CA -0.573 44.504 45.100 -0.038 0.000 0.661 16 G HN 0.755 nan 8.290 nan 0.000 0.518 17 D N 0.345 120.704 120.400 -0.068 0.000 2.425 17 D HA 0.398 5.038 4.640 0.000 0.000 0.247 17 D C 0.641 176.851 176.300 -0.151 0.000 1.147 17 D CA 0.100 54.044 54.000 -0.093 0.000 0.879 17 D CB 1.684 42.439 40.800 -0.075 0.000 1.179 17 D HN 0.113 nan 8.370 nan 0.000 0.456 18 V N 2.991 122.768 119.914 -0.228 0.000 2.339 18 V HA 0.174 4.294 4.120 0.000 0.000 0.261 18 V C 0.688 176.568 176.094 -0.356 0.000 1.058 18 V CA -0.285 61.780 62.300 -0.390 0.000 0.897 18 V CB 0.833 32.206 31.823 -0.750 0.000 1.052 18 V HN 0.544 nan 8.190 nan 0.000 0.480 19 T N 5.194 119.581 114.554 -0.279 0.000 2.795 19 T HA 0.591 4.941 4.350 0.000 0.000 0.282 19 T C -0.609 173.920 174.700 -0.285 0.000 0.980 19 T CA -0.319 61.627 62.100 -0.258 0.000 1.012 19 T CB 1.367 70.143 68.868 -0.154 0.000 0.936 19 T HN 0.322 nan 8.240 nan 0.000 0.457 20 V N 4.116 123.784 119.914 -0.410 0.000 2.630 20 V HA 0.888 5.008 4.120 0.000 0.000 0.305 20 V C 0.218 176.212 176.094 -0.168 0.000 1.046 20 V CA -0.360 61.737 62.300 -0.338 0.000 0.934 20 V CB 1.497 32.998 31.823 -0.537 0.000 1.003 20 V HN 1.200 nan 8.190 nan 0.000 0.451 21 A N 6.314 129.171 122.820 0.061 0.000 2.479 21 A HA 0.945 5.265 4.320 0.000 0.000 0.296 21 A C -2.998 174.673 177.584 0.146 0.000 1.121 21 A CA -2.001 50.133 52.037 0.162 0.000 0.743 21 A CB 1.995 21.008 19.000 0.023 0.000 1.323 21 A HN 0.619 nan 8.150 nan 0.000 0.415 22 P HA 0.119 nan 4.420 nan 0.000 0.268 22 P C 0.485 177.558 177.300 -0.378 0.000 1.204 22 P CA 0.703 63.423 63.100 -0.633 0.000 0.768 22 P CB 0.947 31.983 31.700 -1.107 0.000 0.842 23 S N 0.704 116.229 115.700 -0.292 0.000 2.733 23 S HA 0.258 4.728 4.470 0.000 0.000 0.270 23 S C 0.129 174.683 174.600 -0.076 0.000 1.062 23 S CA -0.190 57.929 58.200 -0.134 0.000 1.256 23 S CB -0.119 63.062 63.200 -0.031 0.000 1.187 23 S HN 0.454 nan 8.310 nan 0.000 0.666 24 N N -0.055 118.619 118.700 -0.044 0.000 3.134 24 N HA 0.258 4.998 4.740 0.000 0.000 0.235 24 N C -1.863 173.796 175.510 0.247 0.000 1.092 24 N CA -0.533 52.564 53.050 0.079 0.000 1.038 24 N CB 0.608 39.140 38.487 0.076 0.000 1.684 24 N HN 0.191 nan 8.380 nan 0.000 0.551 25 F N 1.370 121.377 119.950 0.095 0.000 2.815 25 F HA 0.508 5.035 4.527 0.000 0.000 0.335 25 F C 0.287 176.112 175.800 0.043 0.000 1.179 25 F CA -0.627 57.442 58.000 0.114 0.000 1.204 25 F CB 0.577 39.713 39.000 0.226 0.000 1.050 25 F HN 0.617 nan 8.300 nan 0.000 0.510 26 A N 1.012 123.953 122.820 0.203 0.000 2.450 26 A HA 0.222 4.542 4.320 0.000 0.000 0.255 26 A C 0.732 178.352 177.584 0.060 0.000 1.096 26 A CA 0.104 52.184 52.037 0.071 0.000 0.778 26 A CB 0.015 19.049 19.000 0.057 0.000 1.031 26 A HN 0.659 nan 8.150 nan 0.000 0.494 27 N N 0.718 119.412 118.700 -0.010 0.000 2.829 27 N HA -0.198 4.542 4.740 0.000 0.000 0.250 27 N C 0.859 176.370 175.510 0.001 0.000 1.090 27 N CA 1.967 55.012 53.050 -0.008 0.000 0.781 27 N CB -1.377 37.123 38.487 0.022 0.000 1.124 27 N HN 2.114 nan 8.380 nan 0.000 0.559 28 G N -1.475 107.299 108.800 -0.043 0.000 2.155 28 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 28 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 28 G C -0.041 175.008 174.900 0.249 0.000 0.983 28 G CA 0.485 45.597 45.100 0.021 0.000 0.676 28 G HN 0.509 nan 8.290 nan 0.000 0.528 29 V N 1.090 121.168 119.914 0.273 0.000 2.313 29 V HA 0.732 4.852 4.120 0.000 0.000 0.278 29 V C 0.798 177.008 176.094 0.194 0.000 1.017 29 V CA -0.529 61.893 62.300 0.204 0.000 0.823 29 V CB 1.050 32.955 31.823 0.136 0.000 1.010 29 V HN 1.016 nan 8.190 nan 0.000 0.443 30 A N 4.365 127.131 122.820 -0.090 0.000 2.440 30 A HA 0.551 4.871 4.320 0.000 0.000 0.251 30 A C 0.115 177.588 177.584 -0.186 0.000 1.089 30 A CA 0.004 51.683 52.037 -0.596 0.000 0.779 30 A CB 0.384 18.540 19.000 -1.406 0.000 1.022 30 A HN 0.855 nan 8.150 nan 0.000 0.492 31 E N 2.012 122.157 120.200 -0.091 0.000 2.293 31 E HA 0.482 4.832 4.350 0.000 0.000 0.270 31 E C -1.687 174.968 176.600 0.090 0.000 0.879 31 E CA -0.573 55.901 56.400 0.124 0.000 0.756 31 E CB 1.288 31.067 29.700 0.133 0.000 1.208 31 E HN 0.752 nan 8.360 nan 0.000 0.428 32 W N 5.181 126.587 121.300 0.176 0.000 2.915 32 W HA 0.529 5.189 4.660 0.000 0.000 0.337 32 W C -0.270 176.280 176.519 0.051 0.000 1.102 32 W CA -0.703 56.715 57.345 0.121 0.000 1.224 32 W CB 1.766 31.308 29.460 0.137 0.000 1.416 32 W HN 0.512 nan 8.180 nan 0.000 0.503 33 I N -0.406 120.293 120.570 0.216 0.000 3.095 33 I HA 0.657 4.827 4.170 0.000 0.000 0.310 33 I C -0.081 176.076 176.117 0.066 0.000 1.196 33 I CA -0.853 60.526 61.300 0.131 0.000 0.985 33 I CB 1.999 40.056 38.000 0.094 0.000 1.250 33 I HN 0.206 nan 8.210 nan 0.000 0.446 34 S N 1.399 117.135 115.700 0.059 0.000 2.693 34 S HA 0.358 4.828 4.470 0.000 0.000 0.276 34 S C 0.326 174.931 174.600 0.007 0.000 1.192 34 S CA -0.679 57.520 58.200 -0.001 0.000 0.994 34 S CB 1.351 64.548 63.200 -0.004 0.000 1.012 34 S HN 0.631 nan 8.310 nan 0.000 0.550 35 S N 2.359 118.048 115.700 -0.019 0.000 3.593 35 S HA 0.173 4.643 4.470 0.000 0.000 0.224 35 S C -0.048 174.551 174.600 -0.001 0.000 1.333 35 S CA -0.397 57.795 58.200 -0.013 0.000 1.164 35 S CB -1.515 61.669 63.200 -0.026 0.000 1.281 35 S HN 0.535 nan 8.310 nan 0.000 0.457 36 N N 0.635 119.344 118.700 0.015 0.000 2.966 36 N HA 0.310 5.050 4.740 0.000 0.000 0.314 36 N C -0.421 175.095 175.510 0.011 0.000 1.397 36 N CA -0.608 52.452 53.050 0.016 0.000 0.776 36 N CB 1.079 39.586 38.487 0.034 0.000 1.576 36 N HN 0.341 nan 8.380 nan 0.000 0.592 37 S N -0.277 115.426 115.700 0.004 0.000 2.562 37 S HA 0.136 4.606 4.470 0.000 0.000 0.281 37 S C 1.099 175.702 174.600 0.006 0.000 1.333 37 S CA -0.329 57.873 58.200 0.002 0.000 1.052 37 S CB 1.322 64.519 63.200 -0.004 0.000 0.884 37 S HN 0.541 nan 8.310 nan 0.000 0.506 38 R N 1.770 122.276 120.500 0.009 0.000 2.316 38 R HA -0.109 4.231 4.340 0.000 0.000 0.232 38 R C 2.137 178.443 176.300 0.009 0.000 1.137 38 R CA 1.598 57.708 56.100 0.015 0.000 1.012 38 R CB -0.758 29.553 30.300 0.018 0.000 0.859 38 R HN 0.881 nan 8.270 nan 0.000 0.474 39 S N -1.728 113.971 115.700 -0.001 0.000 2.524 39 S HA 0.015 4.485 4.470 0.000 0.000 0.216 39 S C 1.049 175.629 174.600 -0.033 0.000 0.987 39 S CA 0.022 58.216 58.200 -0.010 0.000 0.909 39 S CB 0.299 63.494 63.200 -0.009 0.000 0.781 39 S HN 0.446 nan 8.310 nan 0.000 0.521 40 Q N 0.586 120.366 119.800 -0.034 0.000 2.112 40 Q HA 0.516 4.856 4.340 0.000 0.000 0.222 40 Q C -0.039 175.934 176.000 -0.045 0.000 0.798 40 Q CA -0.209 55.556 55.803 -0.063 0.000 1.060 40 Q CB 1.298 30.005 28.738 -0.052 0.000 1.184 40 Q HN 0.584 nan 8.270 nan 0.000 0.475 41 A N 0.329 123.142 122.820 -0.012 0.000 2.302 41 A HA 0.489 4.809 4.320 0.000 0.000 0.285 41 A C -0.979 176.628 177.584 0.038 0.000 1.105 41 A CA -0.264 51.805 52.037 0.054 0.000 0.816 41 A CB 0.303 19.340 19.000 0.062 0.000 1.067 41 A HN 0.195 nan 8.150 nan 0.000 0.489 42 Y N 0.604 120.875 120.300 -0.048 0.000 2.304 42 Y HA 0.461 5.011 4.550 0.000 0.000 0.327 42 Y C 0.708 176.601 175.900 -0.010 0.000 1.209 42 Y CA 0.613 58.683 58.100 -0.050 0.000 1.299 42 Y CB 1.027 39.447 38.460 -0.067 0.000 1.249 42 Y HN 0.667 nan 8.280 nan 0.000 0.519 43 K N 1.721 122.208 120.400 0.145 0.000 2.501 43 K HA 0.734 5.054 4.320 0.000 0.000 0.252 43 K C -2.281 174.422 176.600 0.172 0.000 0.934 43 K CA -0.609 55.769 56.287 0.152 0.000 0.797 43 K CB 1.578 34.145 32.500 0.111 0.000 1.270 43 K HN 0.472 nan 8.250 nan 0.000 0.431 44 V N 2.551 122.615 119.914 0.249 0.000 2.638 44 V HA 0.501 4.621 4.120 0.000 0.000 0.306 44 V C -0.631 175.706 176.094 0.405 0.000 1.052 44 V CA -0.728 61.729 62.300 0.262 0.000 0.885 44 V CB 1.736 33.676 31.823 0.194 0.000 0.999 44 V HN 0.977 nan 8.190 nan 0.000 0.424 45 T N 0.551 115.290 114.554 0.308 0.000 2.893 45 T HA 0.729 5.079 4.350 0.000 0.000 0.293 45 T C -0.809 174.050 174.700 0.266 0.000 1.027 45 T CA -0.712 61.578 62.100 0.315 0.000 0.988 45 T CB 1.621 70.614 68.868 0.209 0.000 1.043 45 T HN 0.934 nan 8.240 nan 0.000 0.461 46 C N 2.784 122.247 119.300 0.272 0.000 2.888 46 C HA 0.956 5.416 4.460 0.000 0.000 0.308 46 C C -0.966 174.089 174.990 0.108 0.000 1.213 46 C CA 0.143 59.280 59.018 0.197 0.000 1.461 46 C CB 0.783 28.675 27.740 0.253 0.000 1.934 46 C HN 1.569 nan 8.230 nan 0.000 0.474 47 S N 3.440 119.189 115.700 0.081 0.000 2.542 47 S HA 0.696 5.166 4.470 0.000 0.000 0.276 47 S C -1.655 172.904 174.600 -0.068 0.000 1.148 47 S CA -0.588 57.628 58.200 0.027 0.000 0.886 47 S CB 0.863 64.094 63.200 0.052 0.000 1.109 47 S HN 1.084 nan 8.310 nan 0.000 0.458 48 V N 2.782 122.595 119.914 -0.168 0.000 2.513 48 V HA 0.795 4.915 4.120 0.000 0.000 0.299 48 V C 0.124 176.096 176.094 -0.203 0.000 1.035 48 V CA -0.664 61.419 62.300 -0.363 0.000 0.889 48 V CB 1.668 33.133 31.823 -0.597 0.000 0.988 48 V HN 1.048 nan 8.190 nan 0.000 0.440 49 R N 2.959 123.351 120.500 -0.179 0.000 2.673 49 R HA 0.494 4.834 4.340 0.000 0.000 0.281 49 R C -0.688 175.558 176.300 -0.090 0.000 0.991 49 R CA -0.769 55.271 56.100 -0.101 0.000 0.896 49 R CB 1.792 32.057 30.300 -0.057 0.000 1.201 49 R HN 0.657 nan 8.270 nan 0.000 0.457 50 Q N 2.461 122.219 119.800 -0.070 0.000 3.184 50 Q HA 0.075 4.415 4.340 0.000 0.000 0.288 50 Q C 0.627 176.604 176.000 -0.039 0.000 1.412 50 Q CA 0.306 56.075 55.803 -0.057 0.000 0.991 50 Q CB 0.327 29.032 28.738 -0.054 0.000 1.688 50 Q HN 0.797 nan 8.270 nan 0.000 0.554 51 S N 0.260 115.942 115.700 -0.031 0.000 2.380 51 S HA -0.220 4.250 4.470 0.000 0.000 0.229 51 S C 1.108 175.702 174.600 -0.010 0.000 1.050 51 S CA 1.370 59.561 58.200 -0.015 0.000 1.100 51 S CB -0.458 62.739 63.200 -0.004 0.000 0.984 51 S HN 0.537 nan 8.310 nan 0.000 0.434 52 S N -0.760 114.933 115.700 -0.011 0.000 2.786 52 S HA 0.776 5.246 4.470 0.000 0.000 0.307 52 S C 1.144 175.735 174.600 -0.015 0.000 1.121 52 S CA -0.171 58.025 58.200 -0.005 0.000 0.975 52 S CB 1.150 64.354 63.200 0.006 0.000 1.220 52 S HN 0.718 nan 8.310 nan 0.000 0.550 53 A N 0.309 123.125 122.820 -0.007 0.000 1.969 53 A HA 0.067 4.387 4.320 0.000 0.000 0.218 53 A C 1.644 179.207 177.584 -0.035 0.000 1.169 53 A CA 1.118 53.147 52.037 -0.013 0.000 0.635 53 A CB -0.554 18.450 19.000 0.006 0.000 0.810 53 A HN 0.829 nan 8.150 nan 0.000 0.445 54 Q N -0.626 119.159 119.800 -0.026 0.000 2.157 54 Q HA 0.271 4.611 4.340 0.000 0.000 0.229 54 Q C -0.933 175.015 176.000 -0.087 0.000 0.827 54 Q CA -0.178 55.578 55.803 -0.078 0.000 1.055 54 Q CB 0.307 29.072 28.738 0.044 0.000 1.157 54 Q HN 0.673 nan 8.270 nan 0.000 0.482 55 N N 0.401 119.068 118.700 -0.054 0.000 2.455 55 N HA 0.526 5.266 4.740 0.000 0.000 0.278 55 N C -1.260 174.231 175.510 -0.031 0.000 1.291 55 N CA -0.764 52.268 53.050 -0.029 0.000 0.780 55 N CB 1.939 40.429 38.487 0.006 0.000 1.520 55 N HN -0.109 nan 8.380 nan 0.000 0.486 56 R N 0.920 121.417 120.500 -0.005 0.000 2.686 56 R HA 0.414 4.754 4.340 0.000 0.000 0.283 56 R C -1.277 175.045 176.300 0.036 0.000 0.978 56 R CA -0.777 55.316 56.100 -0.012 0.000 0.897 56 R CB 2.414 32.707 30.300 -0.012 0.000 1.192 56 R HN 0.381 nan 8.270 nan 0.000 0.457 57 K N 2.731 123.126 120.400 -0.009 0.000 2.545 57 K HA 0.309 4.629 4.320 0.000 0.000 0.252 57 K C -1.532 175.079 176.600 0.018 0.000 0.948 57 K CA -0.559 55.760 56.287 0.053 0.000 0.827 57 K CB 1.001 33.519 32.500 0.030 0.000 1.128 57 K HN 0.419 nan 8.250 nan 0.000 0.429 58 Y N 1.428 121.732 120.300 0.007 0.000 2.308 58 Y HA 0.266 4.816 4.550 0.000 0.000 0.329 58 Y C 0.204 176.115 175.900 0.017 0.000 1.111 58 Y CA -0.139 57.967 58.100 0.011 0.000 1.179 58 Y CB 2.146 40.607 38.460 0.002 0.000 1.201 58 Y HN 0.396 nan 8.280 nan 0.000 0.483 59 T N 5.558 120.201 114.554 0.148 0.000 2.833 59 T HA 0.583 4.933 4.350 0.000 0.000 0.297 59 T C -0.483 174.289 174.700 0.120 0.000 1.015 59 T CA -0.499 61.667 62.100 0.110 0.000 0.963 59 T CB 0.131 69.043 68.868 0.074 0.000 0.955 59 T HN 0.351 nan 8.240 nan 0.000 0.449 60 I N 2.871 123.507 120.570 0.111 0.000 2.474 60 I HA 0.575 4.745 4.170 0.000 0.000 0.294 60 I C -0.075 176.102 176.117 0.100 0.000 1.005 60 I CA -0.884 60.479 61.300 0.105 0.000 1.113 60 I CB 2.054 40.098 38.000 0.074 0.000 1.289 60 I HN 0.294 nan 8.210 nan 0.000 0.436 61 K N 5.237 125.707 120.400 0.118 0.000 2.482 61 K HA 0.743 5.063 4.320 0.000 0.000 0.251 61 K C -1.981 174.697 176.600 0.129 0.000 0.936 61 K CA -0.520 55.843 56.287 0.126 0.000 0.791 61 K CB 2.449 35.033 32.500 0.140 0.000 1.213 61 K HN 0.419 nan 8.250 nan 0.000 0.428 62 V N 3.129 123.112 119.914 0.114 0.000 2.638 62 V HA 0.372 4.492 4.120 0.000 0.000 0.306 62 V C -0.991 175.129 176.094 0.043 0.000 1.052 62 V CA -0.813 61.543 62.300 0.092 0.000 0.885 62 V CB 1.876 33.748 31.823 0.081 0.000 0.999 62 V HN 0.818 nan 8.190 nan 0.000 0.424 63 E N 2.742 122.937 120.200 -0.009 0.000 2.165 63 E HA 0.588 4.938 4.350 0.000 0.000 0.266 63 E C -1.427 175.032 176.600 -0.236 0.000 0.889 63 E CA -0.525 55.764 56.400 -0.185 0.000 0.756 63 E CB 2.467 32.055 29.700 -0.186 0.000 1.131 63 E HN 0.456 nan 8.360 nan 0.000 0.411 64 V N 5.792 125.524 119.914 -0.303 0.000 2.357 64 V HA 0.384 4.504 4.120 0.000 0.000 0.284 64 V C -2.098 173.700 176.094 -0.492 0.000 1.018 64 V CA -1.616 60.433 62.300 -0.420 0.000 0.841 64 V CB 1.185 32.906 31.823 -0.170 0.000 0.991 64 V HN 0.580 nan 8.190 nan 0.000 0.437 65 P HA 0.456 nan 4.420 nan 0.000 0.287 65 P C -1.357 175.555 177.300 -0.647 0.000 1.279 65 P CA -1.065 61.691 63.100 -0.574 0.000 0.867 65 P CB 2.181 33.597 31.700 -0.472 0.000 1.127 66 K N 2.435 122.336 120.400 -0.832 0.000 2.354 66 K HA 0.280 4.600 4.320 0.000 0.000 0.257 66 K C -0.388 175.876 176.600 -0.559 0.000 1.062 66 K CA -0.794 54.931 56.287 -0.937 0.000 0.971 66 K CB -0.827 30.505 32.500 -1.948 0.000 1.305 66 K HN 0.308 nan 8.250 nan 0.000 0.449 67 V N 1.643 121.349 119.914 -0.347 0.000 2.763 67 V HA 0.712 4.832 4.120 0.000 0.000 0.306 67 V C 0.270 176.263 176.094 -0.169 0.000 1.059 67 V CA -0.090 62.081 62.300 -0.214 0.000 1.138 67 V CB 0.432 32.176 31.823 -0.132 0.000 0.940 67 V HN 0.755 nan 8.190 nan 0.000 0.489 68 A N 3.311 126.057 122.820 -0.124 0.000 2.568 68 A HA 0.860 5.180 4.320 0.000 0.000 0.291 68 A C -0.264 177.289 177.584 -0.053 0.000 1.159 68 A CA -0.451 51.536 52.037 -0.082 0.000 0.679 68 A CB 1.651 20.603 19.000 -0.081 0.000 1.285 68 A HN 0.972 nan 8.150 nan 0.000 0.428 69 T N 1.545 116.079 114.554 -0.034 0.000 3.064 69 T HA 0.427 4.777 4.350 0.000 0.000 0.367 69 T C -0.310 174.381 174.700 -0.014 0.000 1.202 69 T CA -0.146 61.941 62.100 -0.022 0.000 1.133 69 T CB 0.652 69.510 68.868 -0.018 0.000 1.074 69 T HN 0.677 nan 8.240 nan 0.000 0.519 70 Q N 1.756 121.549 119.800 -0.012 0.000 2.340 70 Q HA 0.332 4.672 4.340 0.000 0.000 0.249 70 Q C -0.531 175.468 176.000 -0.002 0.000 0.957 70 Q CA -0.111 55.690 55.803 -0.004 0.000 0.882 70 Q CB 0.639 29.376 28.738 -0.001 0.000 1.235 70 Q HN 0.409 nan 8.270 nan 0.000 0.439 71 T N 3.738 118.293 114.554 0.002 0.000 3.336 71 T HA 0.303 4.654 4.350 0.000 0.000 0.384 71 T C -0.858 173.844 174.700 0.004 0.000 1.704 71 T CA -0.419 61.682 62.100 0.002 0.000 1.334 71 T CB 0.133 69.003 68.868 0.002 0.000 1.131 71 T HN 0.355 nan 8.240 nan 0.000 0.684 72 V N 1.716 121.632 119.914 0.004 0.000 2.498 72 V HA 0.538 4.658 4.120 0.000 0.000 0.279 72 V C 1.414 177.510 176.094 0.004 0.000 1.048 72 V CA -0.245 62.058 62.300 0.005 0.000 0.967 72 V CB 0.881 32.707 31.823 0.005 0.000 0.988 72 V HN 0.976 nan 8.190 nan 0.000 0.473 73 G N 3.718 112.521 108.800 0.005 0.000 2.283 73 G HA2 -0.012 3.948 3.960 0.000 0.000 0.280 73 G HA3 -0.012 3.948 3.960 0.000 0.000 0.280 73 G C 1.064 175.966 174.900 0.003 0.000 1.029 73 G CA 0.480 45.582 45.100 0.004 0.000 0.840 73 G HN 2.346 nan 8.290 nan 0.000 0.505 74 G N -3.144 105.658 108.800 0.003 0.000 2.225 74 G HA2 0.047 4.007 3.960 0.000 0.000 0.267 74 G HA3 0.047 4.007 3.960 0.000 0.000 0.267 74 G C 0.221 175.123 174.900 0.002 0.000 1.024 74 G CA 0.702 45.804 45.100 0.003 0.000 0.784 74 G HN 1.773 nan 8.290 nan 0.000 0.507 75 V N -0.844 119.071 119.914 0.002 0.000 2.709 75 V HA 0.473 4.593 4.120 0.000 0.000 0.308 75 V C 0.142 176.236 176.094 -0.000 0.000 1.062 75 V CA -1.248 61.053 62.300 0.001 0.000 0.901 75 V CB 2.082 33.906 31.823 0.001 0.000 1.003 75 V HN 0.329 nan 8.190 nan 0.000 0.425 76 E N 3.674 123.873 120.200 -0.001 0.000 2.223 76 E HA 0.537 4.887 4.350 0.000 0.000 0.282 76 E C -1.219 175.378 176.600 -0.004 0.000 1.046 76 E CA -0.112 56.286 56.400 -0.003 0.000 0.857 76 E CB 1.005 30.702 29.700 -0.004 0.000 1.055 76 E HN 0.439 nan 8.360 nan 0.000 0.409 77 L N 5.777 126.996 121.223 -0.005 0.000 2.386 77 L HA 0.471 4.811 4.340 0.000 0.000 0.271 77 L C -2.259 174.604 176.870 -0.012 0.000 0.993 77 L CA -2.393 52.443 54.840 -0.007 0.000 0.819 77 L CB 2.109 44.166 42.059 -0.004 0.000 1.294 77 L HN 0.390 nan 8.230 nan 0.000 0.414 78 P HA 0.223 nan 4.420 nan 0.000 0.282 78 P C -0.894 176.390 177.300 -0.026 0.000 1.262 78 P CA -0.033 63.053 63.100 -0.022 0.000 0.773 78 P CB 2.477 34.166 31.700 -0.019 0.000 0.879 79 V N 2.533 122.424 119.914 -0.038 0.000 3.112 79 V HA 0.800 4.920 4.120 0.000 0.000 0.310 79 V C -1.515 174.533 176.094 -0.077 0.000 1.364 79 V CA -1.041 61.233 62.300 -0.042 0.000 1.058 79 V CB 2.224 34.032 31.823 -0.026 0.000 1.079 79 V HN 0.630 nan 8.190 nan 0.000 0.463 80 A N 0.724 123.495 122.820 -0.082 0.000 2.291 80 A HA 0.808 5.128 4.320 0.000 0.000 0.311 80 A C 0.748 178.257 177.584 -0.126 0.000 1.224 80 A CA 0.209 52.158 52.037 -0.146 0.000 0.821 80 A CB 1.265 20.177 19.000 -0.148 0.000 1.172 80 A HN 1.802 nan 8.150 nan 0.000 0.494 81 A N 3.125 125.821 122.820 -0.207 0.000 1.940 81 A HA 0.224 4.544 4.320 0.000 0.000 0.219 81 A C 0.802 178.418 177.584 0.052 0.000 1.176 81 A CA 1.659 53.632 52.037 -0.107 0.000 0.631 81 A CB -0.334 18.561 19.000 -0.174 0.000 0.814 81 A HN 1.498 nan 8.150 nan 0.000 0.446 82 W N -3.762 117.524 121.300 -0.023 0.000 2.982 82 W HA 0.702 5.362 4.660 0.000 0.000 0.344 82 W C -1.232 175.250 176.519 -0.062 0.000 1.215 82 W CA -1.204 56.134 57.345 -0.012 0.000 1.182 82 W CB 0.342 29.804 29.460 0.003 0.000 1.437 82 W HN -0.092 nan 8.180 nan 0.000 0.570 83 R N 1.065 121.764 120.500 0.331 0.000 2.750 83 R HA 0.557 4.897 4.340 0.000 0.000 0.281 83 R C -0.814 175.524 176.300 0.063 0.000 0.972 83 R CA -0.745 55.356 56.100 0.000 0.000 0.912 83 R CB 2.513 32.621 30.300 -0.319 0.000 1.187 83 R HN 0.423 nan 8.270 nan 0.000 0.464 84 S N 1.842 117.476 115.700 -0.109 0.000 2.454 84 S HA 0.510 4.980 4.470 0.000 0.000 0.306 84 S C -1.436 173.013 174.600 -0.251 0.000 1.100 84 S CA -0.523 57.680 58.200 0.005 0.000 1.087 84 S CB 0.460 63.743 63.200 0.139 0.000 1.019 84 S HN 0.411 nan 8.310 nan 0.000 0.480 85 Y N 3.720 124.064 120.300 0.073 0.000 2.335 85 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 85 Y C -0.195 175.735 175.900 0.050 0.000 0.977 85 Y CA -1.090 57.045 58.100 0.057 0.000 1.114 85 Y CB 1.360 39.850 38.460 0.050 0.000 1.182 85 Y HN 0.559 nan 8.280 nan 0.000 0.463 86 L N 4.001 125.323 121.223 0.166 0.000 2.296 86 L HA 0.574 4.914 4.340 0.000 0.000 0.286 86 L C -1.316 175.629 176.870 0.124 0.000 1.023 86 L CA -0.647 54.265 54.840 0.119 0.000 0.812 86 L CB 1.050 43.157 42.059 0.081 0.000 1.223 86 L HN 0.657 nan 8.230 nan 0.000 0.421 87 N N 5.428 124.189 118.700 0.102 0.000 2.504 87 N HA 0.678 5.418 4.740 0.000 0.000 0.280 87 N C -1.174 174.376 175.510 0.066 0.000 1.052 87 N CA -0.416 52.687 53.050 0.089 0.000 0.887 87 N CB 1.285 39.821 38.487 0.082 0.000 1.323 87 N HN 0.699 nan 8.380 nan 0.000 0.509 88 M N -0.244 119.394 119.600 0.063 0.000 2.464 88 M HA 0.639 5.119 4.480 0.000 0.000 0.308 88 M C -1.247 175.089 176.300 0.059 0.000 1.127 88 M CA -0.624 54.706 55.300 0.051 0.000 0.913 88 M CB 2.525 35.147 32.600 0.037 0.000 1.689 88 M HN 0.102 nan 8.290 nan 0.000 0.445 89 E N 2.595 122.828 120.200 0.054 0.000 2.224 89 E HA 0.572 4.922 4.350 0.000 0.000 0.265 89 E C -1.890 174.747 176.600 0.063 0.000 0.878 89 E CA -0.932 55.508 56.400 0.067 0.000 0.759 89 E CB 3.157 32.890 29.700 0.056 0.000 1.164 89 E HN 0.624 nan 8.360 nan 0.000 0.414 90 L N 2.391 123.669 121.223 0.091 0.000 2.305 90 L HA 0.399 4.739 4.340 0.000 0.000 0.284 90 L C -0.905 176.034 176.870 0.114 0.000 1.013 90 L CA -0.081 54.802 54.840 0.071 0.000 0.819 90 L CB 1.787 43.857 42.059 0.018 0.000 1.227 90 L HN 0.387 nan 8.230 nan 0.000 0.417 91 T N 6.718 121.318 114.554 0.076 0.000 2.772 91 T HA 0.621 4.971 4.350 0.000 0.000 0.288 91 T C -0.159 174.583 174.700 0.071 0.000 0.994 91 T CA -0.077 62.071 62.100 0.080 0.000 0.951 91 T CB 0.445 69.346 68.868 0.055 0.000 0.933 91 T HN 0.398 nan 8.240 nan 0.000 0.447 92 I N 5.918 126.542 120.570 0.089 0.000 2.465 92 I HA 0.372 4.542 4.170 0.000 0.000 0.291 92 I C -2.101 174.046 176.117 0.050 0.000 1.014 92 I CA -2.842 58.499 61.300 0.069 0.000 1.093 92 I CB 2.471 40.520 38.000 0.081 0.000 1.267 92 I HN 0.335 nan 8.210 nan 0.000 0.431 93 P HA 0.071 nan 4.420 nan 0.000 0.269 93 P C 0.895 178.153 177.300 -0.070 0.000 1.215 93 P CA -0.056 63.068 63.100 0.040 0.000 0.780 93 P CB 1.008 32.815 31.700 0.178 0.000 0.898 94 I N -2.529 117.857 120.570 -0.306 0.000 2.830 94 I HA -0.122 4.048 4.170 0.000 0.000 0.263 94 I C 1.320 177.201 176.117 -0.394 0.000 1.230 94 I CA 1.092 62.158 61.300 -0.389 0.000 1.480 94 I CB -0.894 36.791 38.000 -0.525 0.000 1.095 94 I HN 0.007 nan 8.210 nan 0.000 0.455 95 F N 2.511 122.472 119.950 0.018 0.000 2.661 95 F HA 0.318 4.845 4.527 0.000 0.000 0.298 95 F C 1.886 177.694 175.800 0.014 0.000 1.137 95 F CA 0.073 58.081 58.000 0.014 0.000 1.454 95 F CB -0.421 38.586 39.000 0.011 0.000 1.103 95 F HN 0.026 nan 8.300 nan 0.000 0.577 96 A N 1.298 124.194 122.820 0.127 0.000 2.491 96 A HA 0.347 4.667 4.320 0.000 0.000 0.261 96 A C 0.810 178.428 177.584 0.055 0.000 1.101 96 A CA 0.003 52.091 52.037 0.085 0.000 0.772 96 A CB -0.383 18.653 19.000 0.059 0.000 1.043 96 A HN 0.314 nan 8.150 nan 0.000 0.501 97 T N 0.943 115.528 114.554 0.052 0.000 2.793 97 T HA 0.159 4.509 4.350 0.000 0.000 0.299 97 T C 1.051 175.764 174.700 0.023 0.000 1.038 97 T CA 0.085 62.207 62.100 0.037 0.000 0.948 97 T CB 0.235 69.124 68.868 0.035 0.000 1.231 97 T HN 0.479 nan 8.240 nan 0.000 0.538 98 N N 0.684 119.394 118.700 0.017 0.000 2.142 98 N HA -0.064 4.676 4.740 0.000 0.000 0.186 98 N C 2.188 177.699 175.510 0.002 0.000 1.023 98 N CA 1.635 54.690 53.050 0.009 0.000 0.852 98 N CB -0.692 37.800 38.487 0.009 0.000 0.998 98 N HN 0.791 nan 8.380 nan 0.000 0.424 99 S N -0.349 115.354 115.700 0.005 0.000 2.507 99 S HA -0.017 4.453 4.470 0.000 0.000 0.235 99 S C 1.104 175.705 174.600 0.001 0.000 0.988 99 S CA 0.773 58.974 58.200 0.001 0.000 0.944 99 S CB 0.016 63.218 63.200 0.004 0.000 0.762 99 S HN 0.119 nan 8.310 nan 0.000 0.526 100 D N 0.922 121.326 120.400 0.006 0.000 2.216 100 D HA 0.133 4.773 4.640 0.000 0.000 0.208 100 D C 1.814 178.111 176.300 -0.005 0.000 0.960 100 D CA 0.548 54.552 54.000 0.008 0.000 0.861 100 D CB -0.440 40.374 40.800 0.023 0.000 0.985 100 D HN 0.427 nan 8.370 nan 0.000 0.493 101 C N 0.876 120.171 119.300 -0.009 0.000 2.457 101 C HA -0.002 4.458 4.460 0.000 0.000 0.278 101 C C 2.515 177.479 174.990 -0.045 0.000 1.309 101 C CA 0.256 59.255 59.018 -0.031 0.000 1.735 101 C CB -0.543 27.179 27.740 -0.030 0.000 1.992 101 C HN 0.387 nan 8.230 nan 0.000 0.493 102 E N 0.319 120.500 120.200 -0.032 0.000 2.153 102 E HA -0.212 4.138 4.350 0.000 0.000 0.194 102 E C 1.901 178.479 176.600 -0.036 0.000 0.988 102 E CA 0.817 57.196 56.400 -0.036 0.000 0.811 102 E CB -0.146 29.539 29.700 -0.025 0.000 0.746 102 E HN 0.447 nan 8.360 nan 0.000 0.466 103 L N 0.648 121.855 121.223 -0.028 0.000 2.141 103 L HA -0.115 4.225 4.340 0.000 0.000 0.209 103 L C 1.876 178.727 176.870 -0.032 0.000 1.094 103 L CA 1.318 56.143 54.840 -0.025 0.000 0.763 103 L CB -0.065 41.985 42.059 -0.015 0.000 0.908 103 L HN 0.145 nan 8.230 nan 0.000 0.437 104 I N -2.201 118.344 120.570 -0.041 0.000 2.286 104 I HA -0.234 3.936 4.170 0.000 0.000 0.245 104 I C 2.269 178.347 176.117 -0.065 0.000 1.104 104 I CA 0.818 62.088 61.300 -0.051 0.000 1.397 104 I CB -0.392 37.569 38.000 -0.065 0.000 1.072 104 I HN -0.001 nan 8.210 nan 0.000 0.417 105 V N 1.164 121.032 119.914 -0.077 0.000 2.287 105 V HA -0.299 3.821 4.120 0.000 0.000 0.248 105 V C 2.410 178.466 176.094 -0.063 0.000 1.053 105 V CA 1.893 64.142 62.300 -0.085 0.000 1.027 105 V CB -0.732 31.036 31.823 -0.091 0.000 0.646 105 V HN 0.386 nan 8.190 nan 0.000 0.447 106 K N 0.077 120.447 120.400 -0.050 0.000 2.147 106 K HA -0.122 4.198 4.320 0.000 0.000 0.205 106 K C 2.239 178.818 176.600 -0.035 0.000 1.049 106 K CA 1.368 57.631 56.287 -0.039 0.000 0.936 106 K CB -0.351 32.130 32.500 -0.032 0.000 0.722 106 K HN 0.509 nan 8.250 nan 0.000 0.446 107 A N 1.102 123.901 122.820 -0.035 0.000 1.897 107 A HA -0.102 4.218 4.320 0.000 0.000 0.215 107 A C 2.050 179.616 177.584 -0.031 0.000 1.181 107 A CA 1.188 53.208 52.037 -0.029 0.000 0.620 107 A CB -0.333 18.651 19.000 -0.027 0.000 0.821 107 A HN 0.161 nan 8.150 nan 0.000 0.443 108 M N -0.707 118.869 119.600 -0.040 0.000 2.374 108 M HA -0.154 4.326 4.480 0.000 0.000 0.264 108 M C 2.200 178.477 176.300 -0.038 0.000 1.067 108 M CA 1.108 56.383 55.300 -0.041 0.000 1.103 108 M CB -0.344 32.223 32.600 -0.055 0.000 1.402 108 M HN 0.508 nan 8.290 nan 0.000 0.444 109 Q N -0.206 119.570 119.800 -0.041 0.000 2.096 109 Q HA -0.015 4.325 4.340 0.000 0.000 0.197 109 Q C 2.274 178.258 176.000 -0.028 0.000 0.964 109 Q CA 1.288 57.069 55.803 -0.037 0.000 0.838 109 Q CB -0.231 28.483 28.738 -0.040 0.000 0.906 109 Q HN 0.636 nan 8.270 nan 0.000 0.444 110 G N 1.071 109.855 108.800 -0.026 0.000 2.448 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 110 G C 1.405 176.294 174.900 -0.019 0.000 1.135 110 G CA 0.219 45.306 45.100 -0.021 0.000 0.784 110 G HN 0.193 nan 8.290 nan 0.000 0.543 111 L N 0.200 121.411 121.223 -0.020 0.000 2.046 111 L HA 0.106 4.446 4.340 0.000 0.000 0.208 111 L C 2.157 179.019 176.870 -0.014 0.000 1.077 111 L CA 1.524 56.354 54.840 -0.017 0.000 0.747 111 L CB -0.101 41.948 42.059 -0.016 0.000 0.896 111 L HN 0.184 nan 8.230 nan 0.000 0.432 112 L N -0.775 120.439 121.223 -0.014 0.000 2.653 112 L HA 0.133 4.473 4.340 0.000 0.000 0.231 112 L C 0.800 177.665 176.870 -0.010 0.000 1.153 112 L CA -0.232 54.602 54.840 -0.010 0.000 0.933 112 L CB -0.483 41.571 42.059 -0.008 0.000 1.175 112 L HN 0.084 nan 8.230 nan 0.000 0.473 113 K N 1.351 121.743 120.400 -0.013 0.000 2.436 113 K HA -0.007 4.313 4.320 0.000 0.000 0.275 113 K C -0.134 176.460 176.600 -0.010 0.000 0.999 113 K CA -0.421 55.859 56.287 -0.012 0.000 0.980 113 K CB 0.573 33.064 32.500 -0.014 0.000 0.919 113 K HN -0.045 nan 8.250 nan 0.000 0.484 114 D N 2.296 122.691 120.400 -0.008 0.000 2.571 114 D HA -0.013 4.627 4.640 0.000 0.000 0.231 114 D C 1.099 177.393 176.300 -0.009 0.000 1.133 114 D CA 1.906 55.903 54.000 -0.006 0.000 0.862 114 D CB 0.786 41.583 40.800 -0.004 0.000 1.179 114 D HN 0.860 nan 8.370 nan 0.000 0.474 115 G N 2.623 111.417 108.800 -0.010 0.000 2.253 115 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 115 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 115 G C 0.595 175.483 174.900 -0.021 0.000 0.998 115 G CA -0.111 44.980 45.100 -0.014 0.000 0.621 115 G HN 0.527 nan 8.290 nan 0.000 0.524 116 N N 1.645 120.333 118.700 -0.020 0.000 2.467 116 N HA 0.443 5.183 4.740 0.000 0.000 0.262 116 N C -0.928 174.564 175.510 -0.031 0.000 1.234 116 N CA -1.327 51.708 53.050 -0.025 0.000 0.952 116 N CB 0.775 39.249 38.487 -0.021 0.000 1.158 116 N HN 0.029 nan 8.380 nan 0.000 0.463 117 P HA -0.204 nan 4.420 nan 0.000 0.214 117 P C 1.366 178.641 177.300 -0.040 0.000 1.164 117 P CA 1.475 64.543 63.100 -0.053 0.000 0.942 117 P CB 0.173 31.840 31.700 -0.054 0.000 0.791 118 I N -0.285 120.269 120.570 -0.027 0.000 2.091 118 I HA -0.187 3.983 4.170 0.000 0.000 0.239 118 I C -0.403 175.709 176.117 -0.008 0.000 1.061 118 I CA 2.140 63.431 61.300 -0.015 0.000 1.317 118 I CB -2.181 35.814 38.000 -0.009 0.000 1.031 118 I HN 0.126 nan 8.210 nan 0.000 0.401 119 P HA -0.066 nan 4.420 nan 0.000 0.225 119 P C 1.521 178.822 177.300 0.000 0.000 1.148 119 P CA 1.284 64.384 63.100 0.001 0.000 0.779 119 P CB 0.073 31.773 31.700 -0.000 0.000 0.780 120 S N 0.085 115.779 115.700 -0.010 0.000 2.387 120 S HA 0.024 4.494 4.470 0.000 0.000 0.226 120 S C 2.175 176.772 174.600 -0.004 0.000 1.026 120 S CA 1.105 59.298 58.200 -0.012 0.000 0.972 120 S CB -0.649 62.533 63.200 -0.030 0.000 0.814 120 S HN 0.191 nan 8.310 nan 0.000 0.477 121 A N 1.543 124.358 122.820 -0.008 0.000 1.872 121 A HA 0.056 4.376 4.320 0.000 0.000 0.214 121 A C 2.020 179.619 177.584 0.025 0.000 1.187 121 A CA 0.899 52.943 52.037 0.012 0.000 0.614 121 A CB -0.676 18.328 19.000 0.006 0.000 0.826 121 A HN 0.449 nan 8.150 nan 0.000 0.442 122 I N 0.026 120.607 120.570 0.018 0.000 2.163 122 I HA -0.308 3.862 4.170 0.000 0.000 0.243 122 I C 2.748 178.880 176.117 0.025 0.000 1.085 122 I CA 1.307 62.620 61.300 0.022 0.000 1.347 122 I CB -0.289 37.724 38.000 0.021 0.000 1.044 122 I HN 0.347 nan 8.210 nan 0.000 0.408 123 A N 0.131 122.966 122.820 0.024 0.000 2.239 123 A HA 0.231 4.551 4.320 0.000 0.000 0.209 123 A C 1.900 179.502 177.584 0.029 0.000 1.171 123 A CA 1.295 53.349 52.037 0.028 0.000 0.768 123 A CB -0.431 18.584 19.000 0.025 0.000 0.790 123 A HN 0.452 nan 8.150 nan 0.000 0.478 124 A N -0.988 121.850 122.820 0.031 0.000 2.571 124 A HA 0.360 4.680 4.320 0.000 0.000 0.274 124 A C 0.487 178.094 177.584 0.038 0.000 1.196 124 A CA -0.100 51.959 52.037 0.037 0.000 0.957 124 A CB -0.133 18.896 19.000 0.048 0.000 1.150 124 A HN 0.330 nan 8.150 nan 0.000 0.539 125 N N 0.775 119.493 118.700 0.029 0.000 2.727 125 N HA -0.153 4.587 4.740 0.000 0.000 0.251 125 N C -0.024 175.507 175.510 0.034 0.000 1.040 125 N CA 1.314 54.377 53.050 0.020 0.000 0.712 125 N CB -1.228 37.262 38.487 0.006 0.000 0.912 125 N HN 0.953 nan 8.380 nan 0.000 0.545 126 S N -2.436 113.299 115.700 0.058 0.000 2.720 126 S HA 0.875 5.345 4.470 0.000 0.000 0.287 126 S C 0.361 175.022 174.600 0.102 0.000 1.168 126 S CA -0.132 58.124 58.200 0.094 0.000 0.832 126 S CB 2.414 65.722 63.200 0.179 0.000 1.166 126 S HN 0.246 nan 8.310 nan 0.000 0.493 127 G N -0.268 108.621 108.800 0.147 0.000 2.671 127 G HA2 0.606 4.566 3.960 0.000 0.000 0.275 127 G HA3 0.606 4.566 3.960 0.000 0.000 0.275 127 G C -0.772 174.227 174.900 0.165 0.000 1.368 127 G CA -0.930 44.246 45.100 0.126 0.000 1.044 127 G HN 0.637 nan 8.290 nan 0.000 0.543 128 I N 1.078 121.708 120.570 0.101 0.000 2.315 128 I HA 0.385 4.555 4.170 0.000 0.000 0.291 128 I C -0.420 175.755 176.117 0.096 0.000 1.006 128 I CA -0.564 60.746 61.300 0.018 0.000 1.265 128 I CB 0.006 38.000 38.000 -0.011 0.000 1.387 128 I HN 0.612 nan 8.210 nan 0.000 0.475 129 Y N 0.000 120.299 120.300 -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 -0.002 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758