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 3l73_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.601 176.600 0.002 0.000 0.000 9 E CA 0.000 56.401 56.400 0.002 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N 0.716 120.917 120.200 0.002 0.000 2.705 10 E HA 0.291 4.641 4.350 0.000 0.000 0.272 10 E C -0.758 175.843 176.600 0.002 0.000 1.528 10 E CA 0.341 56.742 56.400 0.002 0.000 1.750 10 E CB -0.248 29.453 29.700 0.002 0.000 1.439 10 E HN 0.390 nan 8.360 nan 0.000 0.449 11 E N 1.688 121.889 120.200 0.002 0.000 2.432 11 E HA 0.140 4.490 4.350 0.000 0.000 0.272 11 E C -1.141 175.461 176.600 0.002 0.000 0.937 11 E CA -0.249 56.152 56.400 0.001 0.000 0.812 11 E CB 1.528 31.228 29.700 0.000 0.000 1.377 11 E HN 0.078 nan 8.360 nan 0.000 0.399 12 E N 3.674 123.875 120.200 0.003 0.000 2.199 12 E HA 0.228 4.578 4.350 0.000 0.000 0.265 12 E C -1.095 175.507 176.600 0.004 0.000 0.882 12 E CA -1.067 55.336 56.400 0.004 0.000 0.759 12 E CB 1.602 31.305 29.700 0.005 0.000 1.148 12 E HN 0.381 nan 8.360 nan 0.000 0.412 13 L N 5.647 126.872 121.223 0.003 0.000 2.565 13 L HA 0.147 4.487 4.340 0.000 0.000 0.275 13 L C -1.373 175.500 176.870 0.006 0.000 1.137 13 L CA 0.216 55.058 54.840 0.003 0.000 0.915 13 L CB 0.360 42.420 42.059 0.002 0.000 1.232 13 L HN 0.242 nan 8.230 nan 0.000 0.473 14 V N 4.242 124.160 119.914 0.007 0.000 2.555 14 V HA 0.306 4.426 4.120 0.000 0.000 0.302 14 V C -0.385 175.716 176.094 0.012 0.000 1.038 14 V CA -0.864 61.442 62.300 0.011 0.000 0.887 14 V CB 1.778 33.609 31.823 0.013 0.000 0.991 14 V HN 0.587 nan 8.190 nan 0.000 0.434 15 D N 6.803 127.212 120.400 0.016 0.000 2.336 15 D HA 0.238 4.878 4.640 0.000 0.000 0.249 15 D C -1.094 175.221 176.300 0.025 0.000 1.213 15 D CA -2.011 51.999 54.000 0.017 0.000 0.870 15 D CB 1.838 42.649 40.800 0.020 0.000 1.076 15 D HN 0.255 nan 8.370 nan 0.000 0.483 16 P HA -0.218 nan 4.420 nan 0.000 0.219 16 P C 1.606 178.934 177.300 0.046 0.000 1.144 16 P CA 0.423 63.542 63.100 0.033 0.000 0.806 16 P CB 0.434 32.152 31.700 0.030 0.000 0.771 17 L N 1.110 122.361 121.223 0.047 0.000 1.994 17 L HA -0.131 4.209 4.340 0.000 0.000 0.208 17 L C 2.481 179.382 176.870 0.052 0.000 1.071 17 L CA 3.004 57.877 54.840 0.054 0.000 0.745 17 L CB -1.931 40.159 42.059 0.050 0.000 0.892 17 L HN 0.058 nan 8.230 nan 0.000 0.431 18 T N -4.639 109.943 114.554 0.046 0.000 2.788 18 T HA -0.175 4.175 4.350 0.000 0.000 0.268 18 T C 1.771 176.505 174.700 0.056 0.000 1.044 18 T CA 1.790 63.919 62.100 0.049 0.000 1.139 18 T CB -1.224 67.668 68.868 0.041 0.000 0.867 18 T HN 0.403 nan 8.240 nan 0.000 0.454 19 T N 2.363 116.949 114.554 0.053 0.000 2.643 19 T HA 0.108 4.458 4.350 0.000 0.000 0.264 19 T C 1.943 176.695 174.700 0.087 0.000 1.045 19 T CA 1.405 63.541 62.100 0.060 0.000 1.155 19 T CB -0.488 68.407 68.868 0.044 0.000 0.863 19 T HN 0.384 nan 8.240 nan 0.000 0.420 20 I N 0.646 121.268 120.570 0.087 0.000 2.454 20 I HA -0.164 4.006 4.170 0.000 0.000 0.254 20 I C 2.812 179.000 176.117 0.119 0.000 1.156 20 I CA 1.002 62.375 61.300 0.121 0.000 1.433 20 I CB -0.340 37.719 38.000 0.099 0.000 1.082 20 I HN 0.130 nan 8.210 nan 0.000 0.432 21 R N 0.923 121.474 120.500 0.084 0.000 2.075 21 R HA -0.146 4.194 4.340 0.000 0.000 0.232 21 R C 2.077 178.427 176.300 0.083 0.000 1.126 21 R CA 1.368 57.509 56.100 0.068 0.000 0.963 21 R CB -0.308 30.030 30.300 0.064 0.000 0.858 21 R HN 0.525 nan 8.270 nan 0.000 0.435 22 E N -0.591 119.667 120.200 0.096 0.000 2.031 22 E HA -0.237 4.113 4.350 0.000 0.000 0.193 22 E C 1.951 178.610 176.600 0.098 0.000 0.994 22 E CA 1.444 57.901 56.400 0.095 0.000 0.800 22 E CB -0.405 29.348 29.700 0.089 0.000 0.752 22 E HN 0.439 nan 8.360 nan 0.000 0.447 23 H N 0.420 119.516 119.070 0.042 0.000 2.390 23 H HA -0.133 4.423 4.556 0.000 0.000 0.298 23 H C 1.853 177.203 175.328 0.038 0.000 1.106 23 H CA 1.783 57.852 56.048 0.036 0.000 1.297 23 H CB -0.375 29.405 29.762 0.030 0.000 1.375 23 H HN 0.151 nan 8.280 nan 0.000 0.509 24 c N 0.555 119.068 118.600 -0.145 0.000 2.450 24 c HA -0.007 4.563 4.570 0.000 0.000 0.279 24 c C 2.399 176.432 174.090 -0.094 0.000 1.335 24 c CA 0.873 57.093 56.329 -0.183 0.000 1.749 24 c CB -0.575 41.902 42.510 -0.056 0.000 1.963 24 c HN 0.686 nan 8.230 nan 0.000 0.501 25 E N 0.141 120.344 120.200 0.006 0.000 2.409 25 E HA -0.132 4.218 4.350 0.000 0.000 0.198 25 E C 1.119 177.755 176.600 0.060 0.000 1.024 25 E CA 0.601 57.074 56.400 0.121 0.000 0.861 25 E CB -0.014 29.804 29.700 0.198 0.000 0.788 25 E HN 0.586 nan 8.360 nan 0.000 0.521 26 Q N 0.618 120.400 119.800 -0.030 0.000 2.375 26 Q HA 0.151 4.491 4.340 0.000 0.000 0.316 26 Q C -0.569 175.382 176.000 -0.082 0.000 0.927 26 Q CA 0.231 56.010 55.803 -0.040 0.000 1.029 26 Q CB 0.987 29.705 28.738 -0.033 0.000 1.202 26 Q HN -0.012 nan 8.270 nan 0.000 0.431 27 T N -0.208 114.307 114.554 -0.065 0.000 2.885 27 T HA 0.136 4.486 4.350 0.000 0.000 0.285 27 T C 1.221 175.907 174.700 -0.023 0.000 1.019 27 T CA -0.548 61.510 62.100 -0.070 0.000 1.010 27 T CB 2.258 71.070 68.868 -0.093 0.000 1.022 27 T HN 0.270 nan 8.240 nan 0.000 0.466 28 E N 2.136 122.322 120.200 -0.024 0.000 2.065 28 E HA -0.241 4.109 4.350 0.000 0.000 0.201 28 E C 1.558 178.158 176.600 0.000 0.000 1.016 28 E CA 1.716 58.110 56.400 -0.010 0.000 0.818 28 E CB 0.091 29.782 29.700 -0.015 0.000 0.749 28 E HN 0.496 nan 8.360 nan 0.000 0.453 29 K N -0.189 120.205 120.400 -0.010 0.000 2.063 29 K HA -0.158 4.162 4.320 0.000 0.000 0.208 29 K C 2.418 179.048 176.600 0.049 0.000 1.048 29 K CA 1.547 57.834 56.287 0.000 0.000 0.928 29 K CB -0.231 32.248 32.500 -0.034 0.000 0.713 29 K HN 0.305 nan 8.250 nan 0.000 0.442 30 C N 0.590 119.933 119.300 0.072 0.000 2.476 30 C HA -0.040 4.420 4.460 0.000 0.000 0.278 30 C C 2.764 177.877 174.990 0.204 0.000 1.274 30 C CA 0.118 59.261 59.018 0.208 0.000 1.713 30 C CB -0.597 27.277 27.740 0.223 0.000 2.039 30 C HN 0.223 nan 8.230 nan 0.000 0.484 31 V N 1.726 121.700 119.914 0.101 0.000 2.317 31 V HA -0.305 3.815 4.120 0.000 0.000 0.251 31 V C 2.422 178.536 176.094 0.033 0.000 1.065 31 V CA 2.062 64.391 62.300 0.048 0.000 1.049 31 V CB -0.702 31.133 31.823 0.020 0.000 0.651 31 V HN 0.613 nan 8.190 nan 0.000 0.450 32 K N 0.274 120.699 120.400 0.041 0.000 2.007 32 K HA -0.034 4.286 4.320 0.000 0.000 0.206 32 K C 2.384 179.010 176.600 0.043 0.000 1.047 32 K CA 1.382 57.686 56.287 0.029 0.000 0.937 32 K CB -0.492 32.021 32.500 0.022 0.000 0.718 32 K HN 0.441 nan 8.250 nan 0.000 0.438 33 A N 1.977 124.854 122.820 0.096 0.000 1.940 33 A HA -0.216 4.104 4.320 0.000 0.000 0.219 33 A C 2.129 179.770 177.584 0.095 0.000 1.176 33 A CA 1.874 53.994 52.037 0.140 0.000 0.631 33 A CB -0.452 18.697 19.000 0.249 0.000 0.814 33 A HN 0.202 nan 8.150 nan 0.000 0.446 34 R N 0.459 120.978 120.500 0.031 0.000 2.115 34 R HA -0.092 4.248 4.340 0.000 0.000 0.230 34 R C 1.888 178.095 176.300 -0.156 0.000 1.111 34 R CA 2.067 58.010 56.100 -0.261 0.000 0.976 34 R CB -0.648 29.453 30.300 -0.331 0.000 0.870 34 R HN 0.665 nan 8.270 nan 0.000 0.445 35 E N 0.177 120.335 120.200 -0.069 0.000 2.047 35 E HA -0.159 4.191 4.350 0.000 0.000 0.191 35 E C 1.880 178.455 176.600 -0.042 0.000 0.987 35 E CA 1.060 57.430 56.400 -0.051 0.000 0.799 35 E CB 0.006 29.690 29.700 -0.026 0.000 0.752 35 E HN 0.348 nan 8.360 nan 0.000 0.449 36 R N 0.095 120.581 120.500 -0.024 0.000 2.148 36 R HA -0.120 4.220 4.340 0.000 0.000 0.227 36 R C 2.444 178.729 176.300 -0.026 0.000 1.103 36 R CA 0.709 56.799 56.100 -0.017 0.000 0.983 36 R CB -0.252 30.048 30.300 0.000 0.000 0.874 36 R HN 0.231 nan 8.270 nan 0.000 0.451 37 L N 1.583 122.780 121.223 -0.042 0.000 2.005 37 L HA -0.124 4.216 4.340 0.000 0.000 0.207 37 L C 1.704 178.535 176.870 -0.065 0.000 1.072 37 L CA 1.842 56.650 54.840 -0.054 0.000 0.744 37 L CB -0.378 41.623 42.059 -0.097 0.000 0.895 37 L HN 0.061 nan 8.230 nan 0.000 0.433 38 E N -0.409 119.742 120.200 -0.083 0.000 2.153 38 E HA -0.206 4.144 4.350 0.000 0.000 0.194 38 E C 2.241 178.813 176.600 -0.047 0.000 0.988 38 E CA 1.300 57.659 56.400 -0.069 0.000 0.811 38 E CB -0.236 29.418 29.700 -0.078 0.000 0.746 38 E HN 0.536 nan 8.360 nan 0.000 0.466 39 L N 0.362 121.561 121.223 -0.040 0.000 2.093 39 L HA -0.177 4.163 4.340 0.000 0.000 0.208 39 L C 2.794 179.648 176.870 -0.027 0.000 1.085 39 L CA 0.657 55.479 54.840 -0.029 0.000 0.755 39 L CB -0.608 41.436 42.059 -0.024 0.000 0.904 39 L HN 0.354 nan 8.230 nan 0.000 0.435 40 c N 0.670 119.253 118.600 -0.029 0.000 2.436 40 c HA -0.224 4.346 4.570 0.000 0.000 0.277 40 c C 2.573 176.646 174.090 -0.028 0.000 1.241 40 c CA 1.436 57.748 56.329 -0.028 0.000 1.721 40 c CB -0.561 41.931 42.510 -0.031 0.000 2.043 40 c HN 0.678 nan 8.230 nan 0.000 0.472 41 D N 0.499 120.879 120.400 -0.033 0.000 2.126 41 D HA -0.172 4.468 4.640 0.000 0.000 0.190 41 D C 2.184 178.470 176.300 -0.024 0.000 1.001 41 D CA 2.576 56.558 54.000 -0.030 0.000 0.841 41 D CB -0.254 40.525 40.800 -0.036 0.000 0.949 41 D HN 0.584 nan 8.370 nan 0.000 0.446 42 A N 0.646 123.451 122.820 -0.025 0.000 1.869 42 A HA -0.324 3.996 4.320 0.000 0.000 0.218 42 A C 2.275 179.850 177.584 -0.015 0.000 1.203 42 A CA 3.084 55.110 52.037 -0.020 0.000 0.638 42 A CB -1.050 17.938 19.000 -0.021 0.000 0.831 42 A HN 0.560 nan 8.150 nan 0.000 0.450 43 R N -0.934 119.557 120.500 -0.015 0.000 2.090 43 R HA 0.021 4.361 4.340 0.000 0.000 0.228 43 R C 1.695 177.989 176.300 -0.010 0.000 1.110 43 R CA 1.470 57.563 56.100 -0.012 0.000 0.973 43 R CB -0.932 29.361 30.300 -0.012 0.000 0.869 43 R HN 0.234 nan 8.270 nan 0.000 0.440 44 V N 1.409 121.314 119.914 -0.014 0.000 2.407 44 V HA -0.209 3.911 4.120 0.000 0.000 0.248 44 V C 2.231 178.321 176.094 -0.007 0.000 1.055 44 V CA 2.131 64.424 62.300 -0.012 0.000 1.049 44 V CB -0.343 31.469 31.823 -0.019 0.000 0.662 44 V HN 0.412 nan 8.190 nan 0.000 0.455 45 S N 0.827 116.521 115.700 -0.009 0.000 2.383 45 S HA -0.127 4.343 4.470 0.000 0.000 0.227 45 S C 1.857 176.455 174.600 -0.002 0.000 1.026 45 S CA 1.478 59.674 58.200 -0.006 0.000 0.981 45 S CB -0.295 62.899 63.200 -0.010 0.000 0.818 45 S HN 0.778 nan 8.310 nan 0.000 0.472 46 S N 1.198 116.896 115.700 -0.003 0.000 2.743 46 S HA 0.279 4.749 4.470 0.000 0.000 0.230 46 S C 0.252 174.855 174.600 0.005 0.000 0.950 46 S CA -0.455 57.745 58.200 -0.000 0.000 0.976 46 S CB -0.073 63.126 63.200 -0.003 0.000 0.779 46 S HN 0.236 nan 8.310 nan 0.000 0.487 47 R N -0.015 120.490 120.500 0.010 0.000 2.628 47 R HA 0.468 4.808 4.340 0.000 0.000 0.288 47 R C -0.266 176.054 176.300 0.033 0.000 0.980 47 R CA -0.373 55.740 56.100 0.022 0.000 0.891 47 R CB 1.796 32.110 30.300 0.023 0.000 1.188 47 R HN 0.188 nan 8.270 nan 0.000 0.450 48 S N 0.338 116.064 115.700 0.044 0.000 2.556 48 S HA 0.015 4.485 4.470 0.000 0.000 0.216 48 S C 0.471 175.139 174.600 0.114 0.000 0.970 48 S CA 0.200 58.427 58.200 0.046 0.000 0.912 48 S CB -0.034 63.170 63.200 0.007 0.000 0.790 48 S HN 0.563 nan 8.310 nan 0.000 0.504 49 H N 0.726 119.791 119.070 -0.008 0.000 3.297 49 H HA 0.312 4.868 4.556 0.000 0.000 0.254 49 H C -0.124 175.199 175.328 -0.008 0.000 1.192 49 H CA -0.454 55.589 56.048 -0.007 0.000 1.058 49 H CB 0.205 29.963 29.762 -0.006 0.000 1.777 49 H HN 0.124 nan 8.280 nan 0.000 0.696 50 T N 0.638 115.211 114.554 0.032 0.000 2.749 50 T HA 0.065 4.415 4.350 0.000 0.000 0.295 50 T C 1.075 175.750 174.700 -0.042 0.000 0.936 50 T CA -0.211 61.870 62.100 -0.032 0.000 1.060 50 T CB 0.567 69.427 68.868 -0.013 0.000 0.904 50 T HN 0.290 nan 8.240 nan 0.000 0.500 51 E N 2.890 123.046 120.200 -0.073 0.000 2.478 51 E HA -0.020 4.330 4.350 0.000 0.000 0.198 51 E C 0.773 177.347 176.600 -0.043 0.000 1.046 51 E CA 0.129 56.495 56.400 -0.057 0.000 0.870 51 E CB 0.270 29.927 29.700 -0.071 0.000 0.818 51 E HN 0.755 nan 8.360 nan 0.000 0.527 52 E N 1.045 121.221 120.200 -0.041 0.000 2.438 52 E HA -0.063 4.287 4.350 0.000 0.000 0.261 52 E C -0.224 176.353 176.600 -0.038 0.000 1.103 52 E CA 0.547 56.924 56.400 -0.038 0.000 0.959 52 E CB 0.523 30.203 29.700 -0.034 0.000 0.958 52 E HN -0.013 nan 8.360 nan 0.000 0.447 53 Q N 1.066 120.837 119.800 -0.047 0.000 2.565 53 Q HA 0.377 4.717 4.340 0.000 0.000 0.294 53 Q C -0.990 174.968 176.000 -0.069 0.000 1.005 53 Q CA -0.962 54.807 55.803 -0.057 0.000 0.771 53 Q CB 1.934 30.631 28.738 -0.068 0.000 1.486 53 Q HN 0.581 nan 8.270 nan 0.000 0.422 54 c N 0.676 119.228 118.600 -0.079 0.000 2.863 54 c HA 0.156 4.726 4.570 0.000 0.000 0.284 54 c C 1.747 175.757 174.090 -0.133 0.000 1.426 54 c CA -0.108 56.172 56.329 -0.082 0.000 1.782 54 c CB -0.975 41.502 42.510 -0.054 0.000 2.554 54 c HN 0.850 nan 8.230 nan 0.000 0.566 55 T N 1.274 115.698 114.554 -0.218 0.000 2.622 55 T HA -0.254 4.096 4.350 0.000 0.000 0.266 55 T C 1.784 176.168 174.700 -0.527 0.000 1.047 55 T CA 2.103 63.926 62.100 -0.461 0.000 1.159 55 T CB -0.160 68.368 68.868 -0.566 0.000 0.863 55 T HN 0.773 nan 8.240 nan 0.000 0.422 56 E N 0.956 120.968 120.200 -0.315 0.000 2.065 56 E HA -0.284 4.066 4.350 0.000 0.000 0.201 56 E C 2.050 178.643 176.600 -0.011 0.000 1.016 56 E CA 1.774 58.095 56.400 -0.132 0.000 0.818 56 E CB -0.074 29.589 29.700 -0.061 0.000 0.749 56 E HN 0.472 nan 8.360 nan 0.000 0.453 57 E N 0.476 120.665 120.200 -0.019 0.000 2.077 57 E HA -0.174 4.176 4.350 0.000 0.000 0.193 57 E C 1.951 178.621 176.600 0.116 0.000 0.989 57 E CA 1.047 57.472 56.400 0.042 0.000 0.800 57 E CB -0.387 29.318 29.700 0.008 0.000 0.746 57 E HN 0.288 nan 8.360 nan 0.000 0.452 58 L N 0.086 121.355 121.223 0.077 0.000 2.042 58 L HA -0.157 4.183 4.340 0.000 0.000 0.210 58 L C 1.795 178.902 176.870 0.395 0.000 1.076 58 L CA 1.748 56.706 54.840 0.195 0.000 0.749 58 L CB -0.547 41.573 42.059 0.102 0.000 0.893 58 L HN 0.028 nan 8.230 nan 0.000 0.432 59 F N 0.597 120.619 119.950 0.119 0.000 2.075 59 F HA -0.165 4.362 4.527 0.000 0.000 0.297 59 F C 2.486 178.362 175.800 0.127 0.000 1.113 59 F CA 1.344 59.410 58.000 0.109 0.000 1.218 59 F CB -1.376 37.672 39.000 0.080 0.000 0.984 59 F HN 0.214 nan 8.300 nan 0.000 0.472 60 D N -0.386 120.202 120.400 0.313 0.000 2.172 60 D HA -0.244 4.396 4.640 0.000 0.000 0.196 60 D C 2.137 178.566 176.300 0.215 0.000 0.999 60 D CA 1.189 55.303 54.000 0.192 0.000 0.856 60 D CB -0.747 40.130 40.800 0.128 0.000 0.934 60 D HN 0.262 nan 8.370 nan 0.000 0.453 61 F N 1.215 121.239 119.950 0.123 0.000 2.074 61 F HA -0.031 4.496 4.527 0.000 0.000 0.293 61 F C 2.195 178.059 175.800 0.107 0.000 1.116 61 F CA 0.887 58.943 58.000 0.093 0.000 1.212 61 F CB -0.575 38.468 39.000 0.073 0.000 0.998 61 F HN -0.157 nan 8.300 nan 0.000 0.471 62 L N -0.157 121.003 121.223 -0.106 0.000 2.127 62 L HA -0.274 4.066 4.340 0.000 0.000 0.211 62 L C 2.742 179.500 176.870 -0.187 0.000 1.089 62 L CA 1.579 56.279 54.840 -0.233 0.000 0.757 62 L CB -1.045 41.029 42.059 0.025 0.000 0.899 62 L HN 0.344 nan 8.230 nan 0.000 0.434 63 H N 0.295 119.289 119.070 -0.126 0.000 2.293 63 H HA -0.133 4.423 4.556 0.000 0.000 0.300 63 H C 2.119 177.392 175.328 -0.091 0.000 1.082 63 H CA 1.823 57.818 56.048 -0.088 0.000 1.308 63 H CB 0.253 29.991 29.762 -0.039 0.000 1.375 63 H HN 0.314 nan 8.280 nan 0.000 0.495 64 A N 1.400 124.276 122.820 0.093 0.000 1.898 64 A HA -0.126 4.194 4.320 0.000 0.000 0.216 64 A C 2.654 180.169 177.584 -0.116 0.000 1.181 64 A CA 1.377 53.418 52.037 0.007 0.000 0.620 64 A CB -0.571 18.419 19.000 -0.017 0.000 0.819 64 A HN 0.448 nan 8.150 nan 0.000 0.442 65 R N -0.234 120.081 120.500 -0.308 0.000 2.070 65 R HA -0.169 4.171 4.340 0.000 0.000 0.232 65 R C 1.507 177.698 176.300 -0.182 0.000 1.138 65 R CA 1.974 57.873 56.100 -0.335 0.000 0.936 65 R CB -0.459 29.434 30.300 -0.677 0.000 0.839 65 R HN 0.414 nan 8.270 nan 0.000 0.429 66 D N -0.240 120.043 120.400 -0.196 0.000 2.123 66 D HA -0.211 4.429 4.640 0.000 0.000 0.196 66 D C 1.881 178.126 176.300 -0.092 0.000 0.992 66 D CA 1.136 55.052 54.000 -0.140 0.000 0.833 66 D CB -0.621 40.075 40.800 -0.173 0.000 0.954 66 D HN 0.401 nan 8.370 nan 0.000 0.455 67 H N 0.738 119.692 119.070 -0.193 0.000 2.353 67 H HA -0.149 4.407 4.556 0.000 0.000 0.298 67 H C 2.282 177.567 175.328 -0.072 0.000 1.103 67 H CA 1.516 57.483 56.048 -0.136 0.000 1.293 67 H CB -0.634 29.061 29.762 -0.113 0.000 1.372 67 H HN 0.210 nan 8.280 nan 0.000 0.501 68 c N 0.332 119.015 118.600 0.138 0.000 2.429 68 c HA -0.079 4.491 4.570 0.000 0.000 0.277 68 c C 3.013 177.141 174.090 0.064 0.000 1.262 68 c CA 1.052 57.420 56.329 0.065 0.000 1.733 68 c CB -1.234 41.268 42.510 -0.013 0.000 2.010 68 c HN 0.415 nan 8.230 nan 0.000 0.483 69 V N 1.941 121.867 119.914 0.021 0.000 2.332 69 V HA -0.175 3.945 4.120 0.000 0.000 0.248 69 V C 2.992 179.086 176.094 0.001 0.000 1.055 69 V CA 2.261 64.574 62.300 0.022 0.000 1.038 69 V CB -1.486 30.334 31.823 -0.005 0.000 0.651 69 V HN 0.702 nan 8.190 nan 0.000 0.450 70 A N -0.825 121.957 122.820 -0.063 0.000 1.986 70 A HA -0.306 4.014 4.320 0.000 0.000 0.220 70 A C 2.015 179.511 177.584 -0.147 0.000 1.171 70 A CA 2.298 54.227 52.037 -0.180 0.000 0.640 70 A CB -0.839 18.008 19.000 -0.255 0.000 0.811 70 A HN 0.677 nan 8.150 nan 0.000 0.451 71 H N -0.644 118.341 119.070 -0.142 0.000 2.457 71 H HA 0.010 4.566 4.556 0.000 0.000 0.294 71 H C 1.850 177.153 175.328 -0.041 0.000 1.064 71 H CA 1.902 57.901 56.048 -0.083 0.000 1.330 71 H CB 0.141 29.897 29.762 -0.010 0.000 1.395 71 H HN 0.581 nan 8.280 nan 0.000 0.541 72 K N -1.272 119.184 120.400 0.093 0.000 2.403 72 K HA 0.063 4.383 4.320 0.000 0.000 0.199 72 K C 1.639 178.287 176.600 0.079 0.000 1.199 72 K CA 0.146 56.481 56.287 0.080 0.000 0.924 72 K CB 0.149 32.709 32.500 0.100 0.000 1.137 72 K HN -0.045 nan 8.250 nan 0.000 0.510 73 L N 1.763 123.037 121.223 0.086 0.000 1.991 73 L HA -0.164 4.176 4.340 0.000 0.000 0.221 73 L C 1.691 178.729 176.870 0.281 0.000 1.079 73 L CA 1.897 56.832 54.840 0.158 0.000 0.778 73 L CB -0.723 41.439 42.059 0.172 0.000 0.893 73 L HN 0.184 nan 8.230 nan 0.000 0.437 74 F N -0.458 119.482 119.950 -0.017 0.000 2.583 74 F HA -0.197 4.330 4.527 0.000 0.000 0.297 74 F C 2.162 177.950 175.800 -0.019 0.000 1.131 74 F CA 0.269 58.255 58.000 -0.022 0.000 1.467 74 F CB -0.361 38.619 39.000 -0.033 0.000 1.097 74 F HN 0.377 nan 8.300 nan 0.000 0.586 75 N N 0.663 119.462 118.700 0.164 0.000 2.216 75 N HA -0.113 4.627 4.740 0.000 0.000 0.183 75 N C 1.385 176.927 175.510 0.052 0.000 1.017 75 N CA 0.991 54.091 53.050 0.083 0.000 0.861 75 N CB -0.136 38.385 38.487 0.057 0.000 0.986 75 N HN 0.368 nan 8.380 nan 0.000 0.428 76 K N 0.303 120.736 120.400 0.055 0.000 2.426 76 K HA 0.180 4.500 4.320 0.000 0.000 0.193 76 K C 0.449 177.051 176.600 0.005 0.000 1.028 76 K CA 0.083 56.386 56.287 0.027 0.000 1.047 76 K CB 0.504 33.023 32.500 0.031 0.000 0.821 76 K HN 0.070 nan 8.250 nan 0.000 0.513 77 L N 0.607 121.823 121.223 -0.011 0.000 2.358 77 L HA 0.297 4.637 4.340 0.000 0.000 0.268 77 L C 0.367 177.185 176.870 -0.086 0.000 1.032 77 L CA -0.770 54.027 54.840 -0.072 0.000 0.805 77 L CB 1.118 43.083 42.059 -0.157 0.000 1.253 77 L HN -0.144 nan 8.230 nan 0.000 0.452 78 K N 0.000 120.342 120.400 -0.097 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 78 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543