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 2hgi_1_O DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 0.000 0.000 0.726 6 T N -2.726 111.828 114.554 0.000 0.000 3.101 6 T HA 0.216 4.566 4.350 0.000 0.000 0.354 6 T C 0.694 175.394 174.700 0.000 0.000 1.801 6 T CA -0.482 61.618 62.100 0.000 0.000 1.034 6 T CB -0.588 68.280 68.868 0.000 0.000 1.882 6 T HN 0.227 nan 8.240 nan 0.000 0.525 7 I N 1.935 122.505 120.570 0.000 0.000 2.032 7 I HA -0.196 3.974 4.170 0.000 0.000 0.228 7 I C 2.585 178.702 176.117 0.000 0.000 1.030 7 I CA 1.866 63.166 61.300 0.000 0.000 1.318 7 I CB -2.094 35.907 38.000 0.000 0.000 1.049 7 I HN 0.772 nan 8.210 nan 0.000 0.387 8 N N 1.375 120.075 118.700 0.000 0.000 2.053 8 N HA -0.265 4.475 4.740 0.000 0.000 0.200 8 N C 1.718 177.228 175.510 0.000 0.000 1.041 8 N CA 1.808 54.858 53.050 0.000 0.000 0.882 8 N CB -0.965 37.522 38.487 0.000 0.000 1.080 8 N HN 0.489 nan 8.380 nan 0.000 0.481 9 Q N 0.559 120.359 119.800 0.000 0.000 1.978 9 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 9 Q C 2.366 178.366 176.000 0.000 0.000 1.013 9 Q CA 1.687 57.490 55.803 0.000 0.000 0.869 9 Q CB -0.724 28.015 28.738 0.000 0.000 0.953 9 Q HN 0.336 nan 8.270 nan 0.000 0.415 10 L N 0.166 121.390 121.223 0.000 0.000 2.040 10 L HA -0.326 4.014 4.340 0.000 0.000 0.228 10 L C 2.445 179.315 176.870 0.000 0.000 1.092 10 L CA 1.581 56.422 54.840 0.000 0.000 0.805 10 L CB -0.783 41.276 42.059 0.000 0.000 0.905 10 L HN 0.160 nan 8.230 nan 0.000 0.443 11 V N -0.839 119.075 119.914 0.000 0.000 2.759 11 V HA -0.242 3.878 4.120 0.000 0.000 0.256 11 V C 2.470 178.564 176.094 0.000 0.000 1.080 11 V CA 1.897 64.197 62.300 0.000 0.000 1.101 11 V CB -0.777 31.046 31.823 0.000 0.000 0.698 11 V HN 0.461 nan 8.190 nan 0.000 0.477 12 R N 0.318 120.818 120.500 0.000 0.000 2.189 12 R HA -0.035 4.305 4.340 0.000 0.000 0.203 12 R C 2.219 178.519 176.300 0.000 0.000 1.012 12 R CA 1.149 57.249 56.100 0.000 0.000 1.015 12 R CB 0.086 30.386 30.300 0.000 0.000 0.938 12 R HN 0.505 nan 8.270 nan 0.000 0.472 13 K N -0.727 119.673 120.400 0.000 0.000 2.190 13 K HA 0.124 4.444 4.320 0.000 0.000 0.202 13 K C 0.490 177.090 176.600 0.000 0.000 1.045 13 K CA 1.026 57.313 56.287 0.000 0.000 0.976 13 K CB 0.247 32.747 32.500 0.000 0.000 0.849 13 K HN 0.253 nan 8.250 nan 0.000 0.468 14 G N 0.595 109.395 108.800 0.000 0.000 2.587 14 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 14 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 14 G C -1.013 173.887 174.900 0.000 0.000 1.327 14 G CA -0.225 44.876 45.100 0.000 0.000 0.898 14 G HN 0.288 nan 8.290 nan 0.000 0.551 15 R N -0.199 120.301 120.500 0.000 0.000 3.101 15 R HA 0.238 4.578 4.340 0.000 0.000 0.242 15 R C 0.890 177.191 176.300 0.001 0.000 1.831 15 R CA 0.059 56.159 56.100 0.000 0.000 1.321 15 R CB 0.884 31.184 30.300 0.000 0.000 1.512 15 R HN 0.792 nan 8.270 nan 0.000 0.568 16 E N 2.469 122.670 120.200 0.001 0.000 2.332 16 E HA -0.321 4.029 4.350 0.000 0.000 0.223 16 E C -0.254 176.347 176.600 0.001 0.000 1.095 16 E CA 2.089 58.490 56.400 0.001 0.000 0.897 16 E CB 0.069 29.770 29.700 0.001 0.000 0.763 16 E HN 0.477 nan 8.360 nan 0.000 0.464 17 K N -1.292 119.109 120.400 0.001 0.000 6.750 17 K HA -0.180 4.140 4.320 0.000 0.000 0.600 17 K C 0.548 177.149 176.600 0.001 0.000 2.563 17 K CA 0.363 56.650 56.287 0.001 0.000 2.004 17 K CB -1.016 31.484 32.500 0.001 0.000 2.501 17 K HN 0.070 nan 8.250 nan 0.000 0.183 18 V N 1.557 121.472 119.914 0.000 0.000 2.979 18 V HA -0.175 3.945 4.120 0.000 0.000 0.232 18 V C 0.952 177.047 176.094 0.001 0.000 0.772 18 V CA 1.417 63.717 62.300 0.000 0.000 0.988 18 V CB -0.518 31.305 31.823 0.000 0.000 0.873 18 V HN 1.105 nan 8.190 nan 0.000 0.462 19 R N -1.160 119.341 120.500 0.001 0.000 1.999 19 R HA 0.027 4.367 4.340 0.000 0.000 0.173 19 R C -0.646 175.654 176.300 0.001 0.000 0.939 19 R CA -0.212 55.889 56.100 0.002 0.000 0.715 19 R CB -0.754 29.548 30.300 0.002 0.000 1.465 19 R HN 0.840 nan 8.270 nan 0.000 0.281 20 K N 2.540 122.941 120.400 0.001 0.000 2.524 20 K HA -0.025 4.295 4.320 0.000 0.000 0.279 20 K C 0.338 176.939 176.600 0.002 0.000 0.993 20 K CA 0.780 57.067 56.287 0.000 0.000 1.030 20 K CB 0.383 32.883 32.500 -0.000 0.000 0.891 20 K HN 0.283 nan 8.250 nan 0.000 0.488 21 K N 1.388 121.788 120.400 0.001 0.000 2.675 21 K HA 0.132 4.452 4.320 0.000 0.000 0.224 21 K C -0.627 175.974 176.600 0.002 0.000 1.003 21 K CA -0.579 55.711 56.287 0.004 0.000 1.034 21 K CB 1.467 33.970 32.500 0.005 0.000 1.218 21 K HN 0.421 nan 8.250 nan 0.000 0.507 22 S N 1.616 117.319 115.700 0.005 0.000 3.255 22 S HA -0.203 4.267 4.470 0.000 0.000 0.393 22 S C 0.635 175.228 174.600 -0.011 0.000 1.170 22 S CA 0.620 58.821 58.200 0.002 0.000 0.926 22 S CB 0.216 63.429 63.200 0.021 0.000 0.627 22 S HN 0.729 nan 8.310 nan 0.000 0.465 23 K N 3.189 123.566 120.400 -0.039 0.000 2.576 23 K HA 0.516 4.836 4.320 0.000 0.000 0.209 23 K C -1.124 175.390 176.600 -0.144 0.000 1.049 23 K CA -0.129 56.112 56.287 -0.077 0.000 1.140 23 K CB 0.287 32.736 32.500 -0.084 0.000 0.871 23 K HN 0.378 nan 8.250 nan 0.000 0.479 24 V N 2.497 122.367 119.914 -0.073 0.000 2.857 24 V HA 0.171 4.291 4.120 0.000 0.000 0.267 24 V C -2.684 173.506 176.094 0.161 0.000 1.193 24 V CA -0.895 61.371 62.300 -0.056 0.000 0.933 24 V CB 2.064 33.790 31.823 -0.161 0.000 1.073 24 V HN 0.204 nan 8.190 nan 0.000 0.479 25 P HA 0.261 nan 4.420 nan 0.000 0.209 25 P C 0.521 178.057 177.300 0.393 0.000 1.843 25 P CA -0.186 63.077 63.100 0.272 0.000 0.985 25 P CB 0.955 32.811 31.700 0.260 0.000 1.904 26 A N 2.703 125.746 122.820 0.372 0.000 2.028 26 A HA 0.093 4.413 4.320 0.000 0.000 0.207 26 A C 0.846 178.470 177.584 0.066 0.000 1.396 26 A CA 0.140 52.363 52.037 0.310 0.000 1.257 26 A CB -1.577 17.603 19.000 0.299 0.000 0.752 26 A HN 0.537 nan 8.150 nan 0.000 0.549 27 L N -2.677 118.572 121.223 0.043 0.000 3.233 27 L HA -0.378 3.962 4.340 0.000 0.000 0.335 27 L C 1.105 177.907 176.870 -0.113 0.000 1.091 27 L CA 1.924 56.585 54.840 -0.298 0.000 1.236 27 L CB -1.262 40.371 42.059 -0.710 0.000 1.164 27 L HN 0.715 nan 8.230 nan 0.000 0.490 28 K N -0.511 119.805 120.400 -0.140 0.000 2.357 28 K HA -0.277 4.043 4.320 0.000 0.000 0.142 28 K C 0.999 177.582 176.600 -0.029 0.000 0.737 28 K CA 2.686 58.928 56.287 -0.075 0.000 0.828 28 K CB -1.554 30.893 32.500 -0.087 0.000 0.475 28 K HN 1.307 nan 8.250 nan 0.000 0.957 29 G N -1.092 107.694 108.800 -0.024 0.000 4.397 29 G HA2 0.350 4.310 3.960 0.000 0.000 0.149 29 G HA3 0.350 4.310 3.960 0.000 0.000 0.149 29 G C -0.127 174.765 174.900 -0.013 0.000 0.854 29 G CA 0.320 45.423 45.100 0.004 0.000 0.842 29 G HN 0.819 nan 8.290 nan 0.000 0.432 30 A N 1.499 124.289 122.820 -0.051 0.000 2.655 30 A HA 0.219 4.539 4.320 0.000 0.000 0.225 30 A C -0.049 177.452 177.584 -0.138 0.000 1.492 30 A CA 1.184 53.162 52.037 -0.098 0.000 1.445 30 A CB -0.180 18.759 19.000 -0.102 0.000 1.103 30 A HN 0.231 nan 8.150 nan 0.000 0.515 31 P HA -0.087 nan 4.420 nan 0.000 0.206 31 P C 0.069 177.077 177.300 -0.487 0.000 1.142 31 P CA 1.776 64.475 63.100 -0.669 0.000 0.946 31 P CB -0.085 30.933 31.700 -1.137 0.000 0.777 32 F N -3.968 115.991 119.950 0.015 0.000 2.650 32 F HA 0.680 5.207 4.527 0.000 0.000 0.320 32 F C 0.204 176.012 175.800 0.013 0.000 1.091 32 F CA -1.275 56.736 58.000 0.018 0.000 0.962 32 F CB 0.837 39.842 39.000 0.008 0.000 1.363 32 F HN -0.405 nan 8.300 nan 0.000 0.482 33 R N 0.616 121.243 120.500 0.212 0.000 2.670 33 R HA 0.575 4.915 4.340 0.000 0.000 0.289 33 R C -0.957 175.440 176.300 0.162 0.000 0.965 33 R CA -0.786 55.380 56.100 0.111 0.000 0.899 33 R CB 1.870 32.176 30.300 0.010 0.000 1.173 33 R HN 0.811 nan 8.270 nan 0.000 0.456 34 R N 1.734 122.334 120.500 0.167 0.000 2.486 34 R HA 0.722 5.062 4.340 0.000 0.000 0.286 34 R C -0.815 175.527 176.300 0.071 0.000 0.999 34 R CA -0.143 56.093 56.100 0.227 0.000 0.993 34 R CB 1.300 31.705 30.300 0.176 0.000 1.084 34 R HN 0.810 nan 8.270 nan 0.000 0.487 35 G N 0.934 109.764 108.800 0.051 0.000 2.430 35 G HA2 0.334 4.294 3.960 0.000 0.000 0.300 35 G HA3 0.334 4.294 3.960 0.000 0.000 0.300 35 G C -2.090 172.794 174.900 -0.026 0.000 1.330 35 G CA -0.466 44.629 45.100 -0.008 0.000 0.813 35 G HN 0.545 nan 8.290 nan 0.000 0.487 36 V N 0.033 119.917 119.914 -0.049 0.000 2.604 36 V HA 0.582 4.702 4.120 0.000 0.000 0.305 36 V C 0.678 176.730 176.094 -0.070 0.000 1.043 36 V CA -0.603 61.654 62.300 -0.073 0.000 0.888 36 V CB 0.827 32.571 31.823 -0.131 0.000 0.995 36 V HN 1.516 nan 8.190 nan 0.000 0.429 37 C N 3.564 122.827 119.300 -0.061 0.000 2.595 37 C HA 0.658 5.118 4.460 0.000 0.000 0.384 37 C C 1.707 176.652 174.990 -0.074 0.000 1.289 37 C CA 0.595 59.580 59.018 -0.055 0.000 2.372 37 C CB 0.482 28.195 27.740 -0.046 0.000 2.593 37 C HN 1.063 nan 8.230 nan 0.000 0.639 38 T N 0.128 114.648 114.554 -0.057 0.000 3.085 38 T HA 0.202 4.552 4.350 0.000 0.000 0.241 38 T C 0.292 174.973 174.700 -0.031 0.000 0.988 38 T CA 0.532 62.601 62.100 -0.053 0.000 1.117 38 T CB -0.102 68.740 68.868 -0.043 0.000 0.978 38 T HN 0.681 nan 8.240 nan 0.000 0.454 39 V N 2.164 122.061 119.914 -0.027 0.000 2.628 39 V HA 0.635 4.755 4.120 0.000 0.000 0.306 39 V C -0.253 175.824 176.094 -0.028 0.000 1.045 39 V CA -0.727 61.561 62.300 -0.021 0.000 0.905 39 V CB 2.094 33.910 31.823 -0.012 0.000 0.997 39 V HN 0.279 nan 8.190 nan 0.000 0.436 40 V N 3.993 123.888 119.914 -0.031 0.000 2.724 40 V HA 0.285 4.405 4.120 0.000 0.000 0.341 40 V C 0.917 176.996 176.094 -0.024 0.000 1.254 40 V CA -0.278 61.994 62.300 -0.047 0.000 1.261 40 V CB 0.081 31.850 31.823 -0.090 0.000 1.445 40 V HN 0.874 nan 8.190 nan 0.000 0.652 41 R N 1.183 121.678 120.500 -0.009 0.000 0.912 41 R HA 0.175 4.515 4.340 0.000 0.000 0.066 41 R C 0.360 176.669 176.300 0.015 0.000 0.470 41 R CA 1.632 57.734 56.100 0.004 0.000 2.088 41 R CB 0.060 30.364 30.300 0.007 0.000 0.483 41 R HN 0.476 nan 8.270 nan 0.000 0.789 42 T N -0.491 114.074 114.554 0.018 0.000 3.542 42 T HA 0.364 4.714 4.350 0.000 0.000 0.433 42 T C -1.873 172.847 174.700 0.034 0.000 1.572 42 T CA -0.670 61.446 62.100 0.026 0.000 1.107 42 T CB 0.421 69.307 68.868 0.030 0.000 1.511 42 T HN 0.186 nan 8.240 nan 0.000 0.456 43 V N 3.779 123.721 119.914 0.048 0.000 3.114 43 V HA 0.785 4.905 4.120 0.000 0.000 0.308 43 V C 0.782 176.915 176.094 0.064 0.000 1.168 43 V CA -0.477 61.854 62.300 0.053 0.000 1.015 43 V CB 2.440 34.295 31.823 0.053 0.000 1.050 43 V HN 1.159 nan 8.190 nan 0.000 0.433 44 T N 0.575 115.160 114.554 0.051 0.000 2.810 44 T HA 0.545 4.895 4.350 0.000 0.000 0.277 44 T C -2.553 172.176 174.700 0.048 0.000 0.973 44 T CA -1.498 60.630 62.100 0.047 0.000 0.949 44 T CB 1.163 70.052 68.868 0.034 0.000 1.075 44 T HN 0.609 nan 8.240 nan 0.000 0.537 45 P HA 0.272 nan 4.420 nan 0.000 0.280 45 P C 0.195 177.510 177.300 0.024 0.000 1.244 45 P CA -0.637 62.482 63.100 0.031 0.000 0.784 45 P CB 1.642 33.357 31.700 0.025 0.000 0.913 46 K N 3.530 123.943 120.400 0.022 0.000 2.011 46 K HA -0.106 4.214 4.320 0.000 0.000 0.215 46 K C 1.175 177.783 176.600 0.013 0.000 0.978 46 K CA 1.297 57.594 56.287 0.017 0.000 1.028 46 K CB -0.106 32.403 32.500 0.014 0.000 0.968 46 K HN 0.379 nan 8.250 nan 0.000 0.511 47 K N 0.644 121.050 120.400 0.009 0.000 2.493 47 K HA 0.190 4.510 4.320 0.000 0.000 0.207 47 K C -1.877 174.726 176.600 0.006 0.000 1.033 47 K CA -0.735 55.557 56.287 0.007 0.000 1.161 47 K CB 0.734 33.237 32.500 0.005 0.000 0.873 47 K HN 0.319 nan 8.250 nan 0.000 0.491 48 P HA 0.205 nan 4.420 nan 0.000 0.285 48 P C -0.316 176.987 177.300 0.006 0.000 1.326 48 P CA -0.220 62.883 63.100 0.005 0.000 0.805 48 P CB 0.205 31.907 31.700 0.003 0.000 2.055 49 N N -0.201 118.502 118.700 0.006 0.000 2.294 49 N HA 0.303 5.043 4.740 0.000 0.000 0.275 49 N C 0.070 175.587 175.510 0.012 0.000 1.291 49 N CA 0.065 53.119 53.050 0.007 0.000 0.933 49 N CB -0.321 38.170 38.487 0.006 0.000 1.096 49 N HN 0.255 nan 8.380 nan 0.000 0.525 50 S N -1.618 114.090 115.700 0.014 0.000 2.546 50 S HA 0.797 5.267 4.470 0.000 0.000 0.272 50 S C -1.409 173.204 174.600 0.022 0.000 1.140 50 S CA 0.256 58.467 58.200 0.018 0.000 0.920 50 S CB 0.418 63.627 63.200 0.014 0.000 1.083 50 S HN 0.878 nan 8.310 nan 0.000 0.476 51 A N 2.503 125.340 122.820 0.028 0.000 2.301 51 A HA 0.403 4.723 4.320 0.000 0.000 0.288 51 A C -2.366 175.244 177.584 0.044 0.000 0.984 51 A CA -0.631 51.426 52.037 0.033 0.000 0.540 51 A CB -0.370 18.651 19.000 0.034 0.000 1.542 51 A HN 1.458 nan 8.150 nan 0.000 0.637 52 L N -1.107 120.145 121.223 0.049 0.000 2.381 52 L HA 0.873 5.213 4.340 0.000 0.000 0.274 52 L C -0.157 176.762 176.870 0.081 0.000 0.988 52 L CA -0.809 54.067 54.840 0.059 0.000 0.824 52 L CB 1.732 43.817 42.059 0.043 0.000 1.263 52 L HN 0.734 nan 8.230 nan 0.000 0.410 53 R N 1.207 121.777 120.500 0.117 0.000 2.668 53 R HA 0.545 4.885 4.340 0.000 0.000 0.279 53 R C -0.916 175.399 176.300 0.025 0.000 0.976 53 R CA -1.091 55.116 56.100 0.177 0.000 0.978 53 R CB 1.123 31.694 30.300 0.452 0.000 1.133 53 R HN 0.319 nan 8.270 nan 0.000 0.484 54 K N 1.416 121.722 120.400 -0.157 0.000 2.336 54 K HA 0.106 4.426 4.320 0.000 0.000 0.290 54 K C -0.622 175.811 176.600 -0.278 0.000 1.067 54 K CA -0.065 56.109 56.287 -0.188 0.000 0.962 54 K CB 0.378 32.775 32.500 -0.171 0.000 1.008 54 K HN 0.288 nan 8.250 nan 0.000 0.467 55 V N 2.702 122.559 119.914 -0.095 0.000 2.446 55 V HA 0.225 4.345 4.120 0.000 0.000 0.276 55 V C 0.474 176.538 176.094 -0.050 0.000 1.030 55 V CA -0.713 61.556 62.300 -0.051 0.000 1.033 55 V CB 0.514 32.337 31.823 -0.000 0.000 0.993 55 V HN 0.736 nan 8.190 nan 0.000 0.477 56 A N 6.424 129.220 122.820 -0.040 0.000 2.280 56 A HA 0.563 4.883 4.320 0.000 0.000 0.320 56 A C 0.122 177.708 177.584 0.003 0.000 1.366 56 A CA -0.639 51.387 52.037 -0.019 0.000 0.938 56 A CB 0.115 19.112 19.000 -0.005 0.000 1.157 56 A HN 0.815 nan 8.150 nan 0.000 0.536 57 K N 1.723 122.117 120.400 -0.010 0.000 2.274 57 K HA 0.686 5.006 4.320 0.000 0.000 0.262 57 K C -1.209 175.378 176.600 -0.021 0.000 0.961 57 K CA -0.518 55.763 56.287 -0.009 0.000 0.833 57 K CB 2.270 34.764 32.500 -0.011 0.000 1.102 57 K HN 0.392 nan 8.250 nan 0.000 0.436 58 V N 2.075 121.975 119.914 -0.022 0.000 3.012 58 V HA 0.388 4.508 4.120 0.000 0.000 0.307 58 V C -1.032 175.049 176.094 -0.023 0.000 1.166 58 V CA -1.036 61.247 62.300 -0.028 0.000 0.974 58 V CB 2.412 34.223 31.823 -0.020 0.000 1.040 58 V HN 0.741 nan 8.190 nan 0.000 0.428 59 R N 4.225 124.710 120.500 -0.025 0.000 2.338 59 R HA 0.787 5.127 4.340 0.000 0.000 0.317 59 R C -0.959 175.340 176.300 -0.001 0.000 0.968 59 R CA -0.434 55.663 56.100 -0.005 0.000 0.849 59 R CB 1.046 31.333 30.300 -0.022 0.000 1.128 59 R HN 0.666 nan 8.270 nan 0.000 0.448 60 L N 0.865 122.109 121.223 0.035 0.000 2.177 60 L HA 0.606 4.946 4.340 0.000 0.000 0.255 60 L C -0.412 176.458 176.870 -0.000 0.000 1.065 60 L CA -0.829 54.017 54.840 0.010 0.000 0.982 60 L CB -0.180 41.887 42.059 0.014 0.000 1.559 60 L HN 0.649 nan 8.230 nan 0.000 0.492 61 T N 0.456 114.989 114.554 -0.035 0.000 2.708 61 T HA 0.320 4.670 4.350 0.000 0.000 0.271 61 T C 0.729 175.361 174.700 -0.113 0.000 0.985 61 T CA 0.535 62.597 62.100 -0.064 0.000 1.229 61 T CB -0.900 67.927 68.868 -0.069 0.000 0.934 61 T HN 1.398 nan 8.240 nan 0.000 0.522 62 S N 0.709 116.371 115.700 -0.063 0.000 2.629 62 S HA 0.001 4.471 4.470 0.000 0.000 0.239 62 S C 1.127 175.794 174.600 0.112 0.000 1.498 62 S CA 0.230 58.402 58.200 -0.047 0.000 0.879 62 S CB -2.054 60.960 63.200 -0.310 0.000 1.148 62 S HN 2.407 nan 8.310 nan 0.000 0.788 63 G N 0.709 109.559 108.800 0.084 0.000 2.393 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.299 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.299 63 G C -0.285 174.718 174.900 0.172 0.000 0.990 63 G CA 0.816 45.968 45.100 0.087 0.000 1.118 63 G HN 1.107 nan 8.290 nan 0.000 0.513 64 Y N -0.139 120.137 120.300 -0.040 0.000 2.409 64 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 64 Y C 0.032 175.900 175.900 -0.053 0.000 1.033 64 Y CA -1.570 56.503 58.100 -0.045 0.000 1.094 64 Y CB 2.123 40.548 38.460 -0.059 0.000 1.210 64 Y HN 0.417 nan 8.280 nan 0.000 0.456 65 E N 2.483 122.633 120.200 -0.083 0.000 2.334 65 E HA 0.617 4.967 4.350 0.000 0.000 0.280 65 E C -1.446 175.100 176.600 -0.091 0.000 0.899 65 E CA -0.732 55.631 56.400 -0.062 0.000 0.813 65 E CB 0.972 30.643 29.700 -0.050 0.000 1.318 65 E HN 0.352 nan 8.360 nan 0.000 0.399 66 V N -1.446 118.430 119.914 -0.065 0.000 3.156 66 V HA 0.802 4.922 4.120 0.000 0.000 0.306 66 V C -0.537 175.556 176.094 -0.002 0.000 1.468 66 V CA -1.073 61.204 62.300 -0.039 0.000 1.047 66 V CB 1.586 33.385 31.823 -0.039 0.000 1.078 66 V HN 0.652 nan 8.190 nan 0.000 0.468 67 T N -0.657 113.925 114.554 0.047 0.000 2.767 67 T HA 0.902 5.252 4.350 0.000 0.000 0.284 67 T C -0.238 174.551 174.700 0.148 0.000 0.973 67 T CA 0.172 62.318 62.100 0.077 0.000 0.996 67 T CB 1.069 69.982 68.868 0.075 0.000 0.927 67 T HN 1.876 nan 8.240 nan 0.000 0.456 68 A N 2.901 125.804 122.820 0.138 0.000 2.435 68 A HA 0.655 4.975 4.320 0.000 0.000 0.304 68 A C -1.151 176.565 177.584 0.219 0.000 1.064 68 A CA -1.054 51.110 52.037 0.210 0.000 0.727 68 A CB 1.134 20.239 19.000 0.175 0.000 1.284 68 A HN 0.867 nan 8.150 nan 0.000 0.415 69 Y N 1.425 121.845 120.300 0.201 0.000 2.411 69 Y HA 0.404 4.954 4.550 0.000 0.000 0.333 69 Y C 0.265 176.233 175.900 0.113 0.000 1.186 69 Y CA 0.113 58.306 58.100 0.155 0.000 1.381 69 Y CB 0.467 39.023 38.460 0.160 0.000 1.273 69 Y HN 0.481 nan 8.280 nan 0.000 0.546 70 I N 9.371 129.551 120.570 -0.649 0.000 2.224 70 I HA 0.191 4.361 4.170 0.000 0.000 0.293 70 I C -2.118 173.715 176.117 -0.474 0.000 1.155 70 I CA -1.779 59.292 61.300 -0.381 0.000 1.297 70 I CB -0.269 37.582 38.000 -0.248 0.000 1.487 70 I HN 0.419 nan 8.210 nan 0.000 0.564 71 P HA 0.277 nan 4.420 nan 0.000 0.282 71 P C 0.076 177.357 177.300 -0.031 0.000 1.287 71 P CA -0.077 63.164 63.100 0.235 0.000 0.792 71 P CB 1.010 32.711 31.700 0.000 0.000 1.163 72 G N 0.798 109.587 108.800 -0.018 0.000 3.129 72 G HA2 -0.150 3.810 3.960 0.000 0.000 0.385 72 G HA3 -0.150 3.810 3.960 0.000 0.000 0.385 72 G C 0.612 175.509 174.900 -0.004 0.000 1.046 72 G CA -0.101 45.008 45.100 0.014 0.000 0.933 72 G HN 0.431 nan 8.290 nan 0.000 0.424 73 E N 0.120 120.348 120.200 0.047 0.000 2.813 73 E HA -0.275 4.075 4.350 0.000 0.000 0.233 73 E C 1.770 178.284 176.600 -0.143 0.000 0.922 73 E CA 2.561 58.948 56.400 -0.022 0.000 1.351 73 E CB -1.019 28.690 29.700 0.015 0.000 1.349 73 E HN 1.732 nan 8.360 nan 0.000 0.485 74 G N -0.370 108.363 108.800 -0.111 0.000 2.453 74 G HA2 0.617 4.577 3.960 0.000 0.000 0.323 74 G HA3 0.617 4.577 3.960 0.000 0.000 0.323 74 G C -0.318 174.554 174.900 -0.046 0.000 1.198 74 G CA 0.117 45.142 45.100 -0.125 0.000 0.959 74 G HN 0.546 nan 8.290 nan 0.000 0.482 75 H N -1.061 118.008 119.070 -0.002 0.000 4.318 75 H HA 0.520 5.076 4.556 0.000 0.000 0.435 75 H C -0.172 175.154 175.328 -0.004 0.000 1.259 75 H CA -0.556 55.488 56.048 -0.007 0.000 0.820 75 H CB 0.629 30.378 29.762 -0.021 0.000 1.067 75 H HN 0.506 nan 8.280 nan 0.000 0.805 76 N N 0.284 118.996 118.700 0.019 0.000 2.687 76 N HA 0.193 4.933 4.740 0.000 0.000 0.181 76 N C -1.104 174.219 175.510 -0.312 0.000 1.782 76 N CA -0.072 52.911 53.050 -0.112 0.000 1.256 76 N CB 1.604 40.077 38.487 -0.023 0.000 2.068 76 N HN 0.629 nan 8.380 nan 0.000 0.467 77 L N 0.489 121.610 121.223 -0.171 0.000 2.626 77 L HA -0.164 4.176 4.340 0.000 0.000 0.571 77 L C -1.391 175.406 176.870 -0.121 0.000 1.001 77 L CA 0.099 54.844 54.840 -0.159 0.000 1.280 77 L CB -1.197 40.707 42.059 -0.258 0.000 1.779 77 L HN 0.551 nan 8.230 nan 0.000 0.887 78 Q N 1.099 120.872 119.800 -0.044 0.000 2.458 78 Q HA 0.422 4.762 4.340 0.000 0.000 0.282 78 Q C 0.782 176.809 176.000 0.045 0.000 1.106 78 Q CA -0.575 55.229 55.803 0.002 0.000 0.814 78 Q CB 1.631 30.387 28.738 0.030 0.000 1.425 78 Q HN 0.481 nan 8.270 nan 0.000 0.437 79 E N 0.060 120.315 120.200 0.092 0.000 2.200 79 E HA -0.264 4.086 4.350 0.000 0.000 0.211 79 E C -0.216 176.371 176.600 -0.021 0.000 1.048 79 E CA 1.655 58.099 56.400 0.073 0.000 0.851 79 E CB -0.146 29.685 29.700 0.219 0.000 0.747 79 E HN 0.450 nan 8.360 nan 0.000 0.462 80 H N -0.589 118.461 119.070 -0.034 0.000 2.557 80 H HA 0.326 4.882 4.556 0.000 0.000 0.236 80 H C -0.975 174.333 175.328 -0.034 0.000 1.676 80 H CA -0.217 55.812 56.048 -0.032 0.000 1.197 80 H CB 0.429 30.173 29.762 -0.029 0.000 1.604 80 H HN -0.162 nan 8.280 nan 0.000 0.509 81 S N 0.944 116.657 115.700 0.023 0.000 2.640 81 S HA 0.422 4.892 4.470 0.000 0.000 0.320 81 S C 0.092 174.688 174.600 -0.007 0.000 1.097 81 S CA -0.656 57.550 58.200 0.009 0.000 1.092 81 S CB 1.392 64.585 63.200 -0.011 0.000 0.988 81 S HN 0.120 nan 8.310 nan 0.000 0.470 82 V N 3.520 123.432 119.914 -0.002 0.000 3.211 82 V HA 0.856 4.976 4.120 0.000 0.000 0.319 82 V C 0.438 176.591 176.094 0.097 0.000 1.096 82 V CA -0.185 62.111 62.300 -0.007 0.000 1.029 82 V CB 1.858 33.617 31.823 -0.107 0.000 1.137 82 V HN 0.697 nan 8.190 nan 0.000 0.453 83 V N 0.860 120.907 119.914 0.223 0.000 3.571 83 V HA 0.452 4.572 4.120 0.000 0.000 0.315 83 V C -2.258 174.085 176.094 0.415 0.000 1.980 83 V CA 0.240 62.795 62.300 0.425 0.000 0.947 83 V CB 1.167 33.091 31.823 0.167 0.000 0.968 83 V HN 0.884 nan 8.190 nan 0.000 0.471 84 L N 0.736 122.062 121.223 0.172 0.000 2.568 84 L HA 0.843 5.183 4.340 0.000 0.000 0.257 84 L C -1.649 175.254 176.870 0.056 0.000 1.024 84 L CA -0.673 54.246 54.840 0.133 0.000 0.854 84 L CB 1.878 43.993 42.059 0.093 0.000 1.460 84 L HN 0.892 nan 8.230 nan 0.000 0.409 85 I N 1.701 122.320 120.570 0.082 0.000 2.354 85 I HA 0.447 4.617 4.170 0.000 0.000 0.292 85 I C 0.502 176.694 176.117 0.126 0.000 0.989 85 I CA -0.118 61.234 61.300 0.087 0.000 1.188 85 I CB 1.331 39.358 38.000 0.045 0.000 1.342 85 I HN 0.733 nan 8.210 nan 0.000 0.457 86 R N 5.677 126.242 120.500 0.109 0.000 2.468 86 R HA 0.547 4.887 4.340 0.000 0.000 0.280 86 R C 0.546 176.958 176.300 0.187 0.000 0.963 86 R CA 0.076 56.241 56.100 0.109 0.000 1.083 86 R CB -0.324 29.929 30.300 -0.078 0.000 1.200 86 R HN 0.869 nan 8.270 nan 0.000 0.541 87 G N -0.079 108.826 108.800 0.176 0.000 3.149 87 G HA2 0.131 4.091 3.960 0.000 0.000 0.685 87 G HA3 0.131 4.091 3.960 0.000 0.000 0.685 87 G C -0.006 174.726 174.900 -0.280 0.000 1.589 87 G CA -0.279 44.905 45.100 0.140 0.000 1.187 87 G HN 0.832 nan 8.290 nan 0.000 0.604 88 G N 1.809 110.235 108.800 -0.623 0.000 1.959 88 G HA2 0.548 4.508 3.960 0.000 0.000 0.289 88 G HA3 0.548 4.508 3.960 0.000 0.000 0.289 88 G C -0.182 174.417 174.900 -0.501 0.000 1.705 88 G CA -0.311 44.331 45.100 -0.763 0.000 0.913 88 G HN 0.720 nan 8.290 nan 0.000 0.686 89 R N 0.190 120.564 120.500 -0.209 0.000 2.822 89 R HA 0.485 4.825 4.340 0.000 0.000 0.277 89 R C 0.234 176.543 176.300 0.015 0.000 1.102 89 R CA -0.233 55.800 56.100 -0.111 0.000 1.207 89 R CB 0.989 31.227 30.300 -0.104 0.000 1.139 89 R HN 0.412 nan 8.270 nan 0.000 0.557 90 V N 1.060 120.991 119.914 0.028 0.000 3.187 90 V HA -0.010 4.110 4.120 0.000 0.000 0.402 90 V C 0.676 176.770 176.094 0.001 0.000 1.457 90 V CA -0.315 62.003 62.300 0.029 0.000 1.409 90 V CB 0.428 32.271 31.823 0.032 0.000 1.218 90 V HN 0.861 nan 8.190 nan 0.000 0.595 91 K N 2.462 122.861 120.400 -0.002 0.000 3.607 91 K HA -0.375 3.945 4.320 0.000 0.000 0.199 91 K C 1.076 177.676 176.600 -0.000 0.000 0.890 91 K CA 2.848 59.133 56.287 -0.004 0.000 0.605 91 K CB -0.688 31.807 32.500 -0.008 0.000 1.960 91 K HN 0.637 nan 8.250 nan 0.000 0.554 92 D N -0.666 119.733 120.400 -0.001 0.000 2.360 92 D HA 0.083 4.723 4.640 0.000 0.000 0.210 92 D C 0.236 176.550 176.300 0.023 0.000 1.047 92 D CA 0.550 54.553 54.000 0.005 0.000 0.854 92 D CB 0.263 41.059 40.800 -0.006 0.000 0.936 92 D HN 0.445 nan 8.370 nan 0.000 0.514 93 L N -1.261 119.983 121.223 0.036 0.000 2.488 93 L HA 0.638 4.978 4.340 0.000 0.000 0.250 93 L C -2.648 174.258 176.870 0.060 0.000 1.280 93 L CA -2.194 52.684 54.840 0.064 0.000 0.929 93 L CB 1.154 43.280 42.059 0.112 0.000 1.200 93 L HN -0.354 nan 8.230 nan 0.000 0.495 94 P HA 0.111 nan 4.420 nan 0.000 0.263 94 P C 1.137 178.464 177.300 0.045 0.000 1.175 94 P CA 1.500 64.619 63.100 0.032 0.000 0.761 94 P CB 1.049 32.762 31.700 0.022 0.000 0.794 95 G N 1.349 110.175 108.800 0.043 0.000 2.349 95 G HA2 -0.245 3.715 3.960 0.000 0.000 0.213 95 G HA3 -0.245 3.715 3.960 0.000 0.000 0.213 95 G C 0.204 175.160 174.900 0.094 0.000 1.044 95 G CA -0.085 45.051 45.100 0.060 0.000 0.633 95 G HN 0.494 nan 8.290 nan 0.000 0.506 96 V N 2.654 122.630 119.914 0.103 0.000 2.070 96 V HA 0.255 4.375 4.120 0.000 0.000 0.239 96 V C 1.682 177.826 176.094 0.083 0.000 1.472 96 V CA 1.251 63.639 62.300 0.147 0.000 1.453 96 V CB 0.027 31.963 31.823 0.188 0.000 1.503 96 V HN 0.468 nan 8.190 nan 0.000 0.501 97 R N 1.471 122.013 120.500 0.070 0.000 2.320 97 R HA 0.190 4.530 4.340 0.000 0.000 0.211 97 R C -0.563 175.449 176.300 -0.481 0.000 0.931 97 R CA 0.330 56.298 56.100 -0.219 0.000 1.071 97 R CB 0.249 30.343 30.300 -0.342 0.000 1.025 97 R HN 0.600 nan 8.270 nan 0.000 0.495 98 Y N -2.034 118.199 120.300 -0.111 0.000 2.779 98 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 98 Y C -0.850 174.934 175.900 -0.194 0.000 1.252 98 Y CA -1.510 56.444 58.100 -0.244 0.000 1.072 98 Y CB 0.892 39.304 38.460 -0.080 0.000 1.343 98 Y HN 0.115 nan 8.280 nan 0.000 0.450 99 H N -0.862 118.364 119.070 0.260 0.000 3.042 99 H HA 0.677 5.233 4.556 0.000 0.000 0.346 99 H C -0.447 174.938 175.328 0.094 0.000 1.294 99 H CA -1.222 54.932 56.048 0.177 0.000 1.141 99 H CB 0.382 30.267 29.762 0.204 0.000 1.872 99 H HN 0.485 nan 8.280 nan 0.000 0.541 100 I N 0.358 121.059 120.570 0.219 0.000 2.395 100 I HA 0.395 4.565 4.170 0.000 0.000 0.169 100 I C 0.183 176.316 176.117 0.027 0.000 1.410 100 I CA -0.823 60.534 61.300 0.095 0.000 0.556 100 I CB -0.828 37.201 38.000 0.048 0.000 1.889 100 I HN 0.592 nan 8.210 nan 0.000 1.095 101 V N -1.271 118.618 119.914 -0.043 0.000 2.839 101 V HA 0.362 4.482 4.120 0.000 0.000 0.284 101 V C -0.125 175.905 176.094 -0.106 0.000 1.397 101 V CA -1.178 61.052 62.300 -0.117 0.000 0.938 101 V CB 1.059 32.770 31.823 -0.187 0.000 1.112 101 V HN 0.669 nan 8.190 nan 0.000 0.443 102 R N 2.208 122.644 120.500 -0.106 0.000 2.873 102 R HA 0.300 4.640 4.340 0.000 0.000 0.267 102 R C 1.589 177.849 176.300 -0.067 0.000 1.009 102 R CA 0.739 56.800 56.100 -0.065 0.000 1.152 102 R CB -0.045 30.221 30.300 -0.056 0.000 1.047 102 R HN 1.922 nan 8.270 nan 0.000 0.470 103 G N -0.067 108.713 108.800 -0.034 0.000 2.216 103 G HA2 -0.316 3.644 3.960 0.000 0.000 0.269 103 G HA3 -0.316 3.644 3.960 0.000 0.000 0.269 103 G C 0.322 175.182 174.900 -0.066 0.000 0.981 103 G CA 0.614 45.693 45.100 -0.034 0.000 0.658 103 G HN 0.413 nan 8.290 nan 0.000 0.539 104 V N 1.723 121.572 119.914 -0.109 0.000 2.400 104 V HA 0.293 4.413 4.120 0.000 0.000 0.263 104 V C 1.496 177.535 176.094 -0.092 0.000 1.026 104 V CA 0.943 63.089 62.300 -0.257 0.000 1.077 104 V CB -1.601 30.058 31.823 -0.274 0.000 1.054 104 V HN 0.583 nan 8.190 nan 0.000 0.477 105 Y N 2.002 122.305 120.300 0.005 0.000 2.715 105 Y HA -0.460 4.090 4.550 0.000 0.000 0.479 105 Y C 1.703 177.606 175.900 0.005 0.000 1.061 105 Y CA 1.881 59.986 58.100 0.008 0.000 2.996 105 Y CB -1.550 36.916 38.460 0.010 0.000 1.057 105 Y HN 0.511 nan 8.280 nan 0.000 0.597 106 D N 1.116 121.677 120.400 0.269 0.000 2.083 106 D HA 0.162 4.802 4.640 0.000 0.000 0.225 106 D C 1.127 177.477 176.300 0.083 0.000 0.974 106 D CA 1.145 55.222 54.000 0.130 0.000 0.906 106 D CB -0.946 39.914 40.800 0.101 0.000 1.028 106 D HN 0.602 nan 8.370 nan 0.000 0.446 107 A N 0.863 123.727 122.820 0.073 0.000 2.572 107 A HA 0.315 4.635 4.320 0.000 0.000 0.256 107 A C 0.865 178.470 177.584 0.035 0.000 1.041 107 A CA 0.596 52.661 52.037 0.048 0.000 0.790 107 A CB -0.420 18.606 19.000 0.043 0.000 0.947 107 A HN 0.322 nan 8.150 nan 0.000 0.518 108 A N 3.223 126.065 122.820 0.037 0.000 2.668 108 A HA 0.705 5.025 4.320 0.000 0.000 0.223 108 A C 1.042 178.639 177.584 0.022 0.000 1.896 108 A CA 0.580 52.634 52.037 0.028 0.000 0.922 108 A CB -0.441 18.577 19.000 0.031 0.000 1.713 108 A HN 2.070 nan 8.150 nan 0.000 0.750 109 G N -3.302 105.513 108.800 0.025 0.000 2.788 109 G HA2 0.530 4.490 3.960 0.000 0.000 0.293 109 G HA3 0.530 4.490 3.960 0.000 0.000 0.293 109 G C -0.527 174.393 174.900 0.033 0.000 1.392 109 G CA 0.078 45.192 45.100 0.023 0.000 0.810 109 G HN 1.520 nan 8.290 nan 0.000 0.508 110 V N -0.043 119.898 119.914 0.045 0.000 2.459 110 V HA 0.188 4.308 4.120 0.000 0.000 0.255 110 V C 0.379 176.495 176.094 0.037 0.000 1.015 110 V CA -0.542 61.789 62.300 0.052 0.000 1.163 110 V CB -1.733 30.144 31.823 0.091 0.000 1.109 110 V HN 0.523 nan 8.190 nan 0.000 0.473 111 K N 3.193 123.611 120.400 0.029 0.000 2.258 111 K HA 0.263 4.583 4.320 0.000 0.000 0.264 111 K C 0.458 177.069 176.600 0.017 0.000 1.007 111 K CA -0.100 56.200 56.287 0.022 0.000 0.941 111 K CB 0.170 32.683 32.500 0.021 0.000 0.966 111 K HN 0.689 nan 8.250 nan 0.000 0.480 112 D N 0.026 120.434 120.400 0.013 0.000 3.041 112 D HA -0.177 4.463 4.640 0.000 0.000 0.220 112 D C -0.036 176.267 176.300 0.006 0.000 1.157 112 D CA 0.952 54.957 54.000 0.008 0.000 0.876 112 D CB -0.506 40.298 40.800 0.007 0.000 1.107 112 D HN 0.433 nan 8.370 nan 0.000 0.422 113 R N 0.018 120.524 120.500 0.010 0.000 2.571 113 R HA 0.487 4.827 4.340 0.000 0.000 0.259 113 R C 1.532 177.831 176.300 -0.002 0.000 1.226 113 R CA 0.075 56.178 56.100 0.005 0.000 1.157 113 R CB 0.765 31.076 30.300 0.018 0.000 1.220 113 R HN 0.124 nan 8.270 nan 0.000 0.605 114 K N -0.210 120.183 120.400 -0.012 0.000 3.095 114 K HA 0.191 4.511 4.320 0.000 0.000 0.220 114 K C -0.240 176.348 176.600 -0.020 0.000 1.926 114 K CA -0.352 55.927 56.287 -0.014 0.000 1.367 114 K CB 0.157 32.647 32.500 -0.016 0.000 2.243 114 K HN 0.189 nan 8.250 nan 0.000 0.554 115 K N 2.182 122.561 120.400 -0.035 0.000 2.168 115 K HA 0.253 4.573 4.320 0.000 0.000 0.258 115 K C -0.199 176.371 176.600 -0.050 0.000 1.010 115 K CA -0.039 56.222 56.287 -0.043 0.000 0.929 115 K CB 1.051 33.516 32.500 -0.058 0.000 0.998 115 K HN 0.095 nan 8.250 nan 0.000 0.479 116 S N 1.511 117.186 115.700 -0.042 0.000 4.293 116 S HA -0.196 4.274 4.470 0.000 0.000 0.215 116 S C 0.669 175.259 174.600 -0.017 0.000 0.391 116 S CA 0.640 58.821 58.200 -0.032 0.000 1.322 116 S CB -0.584 62.587 63.200 -0.048 0.000 1.944 116 S HN 0.469 nan 8.310 nan 0.000 0.309 117 R N 1.094 121.603 120.500 0.016 0.000 2.476 117 R HA 0.189 4.529 4.340 0.000 0.000 0.276 117 R C 2.174 178.510 176.300 0.059 0.000 0.941 117 R CA 0.383 56.516 56.100 0.055 0.000 1.088 117 R CB 0.015 30.338 30.300 0.038 0.000 1.216 117 R HN 0.499 nan 8.270 nan 0.000 0.533 118 S N 1.332 117.056 115.700 0.039 0.000 2.380 118 S HA -0.170 4.300 4.470 0.000 0.000 0.229 118 S C 0.946 175.567 174.600 0.035 0.000 1.043 118 S CA 1.525 59.741 58.200 0.027 0.000 1.038 118 S CB 0.129 63.342 63.200 0.022 0.000 0.872 118 S HN 0.228 nan 8.310 nan 0.000 0.456 119 K N -1.353 119.095 120.400 0.080 0.000 2.123 119 K HA 0.357 4.677 4.320 0.000 0.000 0.248 119 K C -0.971 175.776 176.600 0.245 0.000 0.969 119 K CA -0.596 55.755 56.287 0.107 0.000 0.882 119 K CB 0.658 33.250 32.500 0.153 0.000 1.080 119 K HN 0.253 nan 8.250 nan 0.000 0.441 120 Y N -0.813 119.459 120.300 -0.046 0.000 3.892 120 Y HA -0.180 4.370 4.550 0.000 0.000 0.231 120 Y C 0.461 176.342 175.900 -0.032 0.000 1.266 120 Y CA 0.752 58.830 58.100 -0.036 0.000 1.856 120 Y CB -2.106 36.334 38.460 -0.032 0.000 1.578 120 Y HN 0.921 nan 8.280 nan 0.000 0.669 121 G N 1.351 110.155 108.800 0.008 0.000 2.886 121 G HA2 0.171 4.131 3.960 0.000 0.000 0.276 121 G HA3 0.171 4.131 3.960 0.000 0.000 0.276 121 G C 0.226 175.138 174.900 0.020 0.000 0.382 121 G CA 1.232 46.328 45.100 -0.006 0.000 1.168 121 G HN 0.764 nan 8.290 nan 0.000 0.205 122 T N 2.069 116.634 114.554 0.017 0.000 2.820 122 T HA 0.267 4.617 4.350 0.000 0.000 0.326 122 T C -0.642 174.066 174.700 0.013 0.000 1.856 122 T CA -1.054 61.057 62.100 0.019 0.000 1.023 122 T CB 1.162 70.048 68.868 0.030 0.000 1.810 122 T HN 0.662 nan 8.240 nan 0.000 0.514 123 K N 0.898 121.304 120.400 0.011 0.000 2.211 123 K HA 0.558 4.878 4.320 0.000 0.000 0.237 123 K C -0.138 176.467 176.600 0.008 0.000 1.002 123 K CA -0.887 55.404 56.287 0.008 0.000 0.885 123 K CB 1.586 34.090 32.500 0.007 0.000 1.136 123 K HN 0.406 nan 8.250 nan 0.000 0.448 124 K N 2.096 122.500 120.400 0.006 0.000 2.168 124 K HA 0.224 4.544 4.320 0.000 0.000 0.258 124 K C -1.871 174.731 176.600 0.004 0.000 1.010 124 K CA -1.315 54.974 56.287 0.005 0.000 0.929 124 K CB 0.329 32.831 32.500 0.003 0.000 0.998 124 K HN 0.477 nan 8.250 nan 0.000 0.479 125 P HA 0.155 nan 4.420 nan 0.000 0.279 125 P C -0.787 176.514 177.300 0.003 0.000 1.252 125 P CA -0.513 62.589 63.100 0.003 0.000 0.811 125 P CB 0.860 32.562 31.700 0.002 0.000 1.035 126 K N 0.164 120.565 120.400 0.003 0.000 2.569 126 K HA -0.007 4.313 4.320 0.000 0.000 0.193 126 K C 0.451 177.052 176.600 0.002 0.000 1.026 126 K CA 0.328 56.616 56.287 0.003 0.000 1.093 126 K CB -1.180 31.322 32.500 0.003 0.000 0.849 126 K HN 0.506 nan 8.250 nan 0.000 0.509 127 E N -1.338 118.862 120.200 0.001 0.000 2.170 127 E HA -0.308 4.042 4.350 0.000 0.000 0.214 127 E C -0.183 176.417 176.600 0.000 0.000 1.344 127 E CA 1.105 57.505 56.400 0.000 0.000 0.714 127 E CB -2.170 27.529 29.700 -0.000 0.000 1.112 127 E HN 0.467 nan 8.360 nan 0.000 0.350 128 A N 0.000 122.821 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486