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 1rhp_1_C DATA FIRST_RESID 7 DATA SEQUENCE DLQcLcVKTT SQVRPRHITS LEVIKAGPHc PTAQLIATLK NGRKIcLDLQ DATA SEQUENCE APLYKKIIKK LLES 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.216 176.300 -0.140 0.000 2.045 7 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 7 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 8 L N 0.006 121.105 121.223 -0.207 0.000 0.586 8 L HA -0.046 4.294 4.340 0.000 0.000 0.356 8 L C -0.571 176.004 176.870 -0.492 0.000 1.007 8 L CA -0.487 54.134 54.840 -0.365 0.000 1.223 8 L CB -0.549 41.170 42.059 -0.566 0.000 0.020 8 L HN 0.581 nan 8.230 nan 0.000 0.091 9 Q N 1.130 120.719 119.800 -0.352 0.000 2.852 9 Q HA 0.607 4.947 4.340 0.000 0.000 0.262 9 Q C -0.556 175.402 176.000 -0.070 0.000 1.051 9 Q CA -0.614 55.081 55.803 -0.180 0.000 0.894 9 Q CB 1.390 30.072 28.738 -0.094 0.000 1.381 9 Q HN 0.686 nan 8.270 nan 0.000 0.501 10 c N 1.370 119.963 118.600 -0.012 0.000 2.648 10 c HA 0.145 4.715 4.570 0.000 0.000 0.419 10 c C 2.110 176.210 174.090 0.016 0.000 1.352 10 c CA -0.407 55.936 56.329 0.024 0.000 1.816 10 c CB -1.124 41.394 42.510 0.013 0.000 2.598 10 c HN 0.848 nan 8.230 nan 0.000 0.598 11 L N 3.100 124.341 121.223 0.030 0.000 2.071 11 L HA 0.097 4.437 4.340 0.000 0.000 0.201 11 L C 1.339 178.214 176.870 0.009 0.000 1.076 11 L CA 1.660 56.511 54.840 0.018 0.000 0.755 11 L CB -0.124 41.949 42.059 0.024 0.000 0.915 11 L HN 0.745 nan 8.230 nan 0.000 0.445 12 c N -0.171 118.433 118.600 0.007 0.000 2.492 12 c HA 0.235 4.805 4.570 0.000 0.000 0.362 12 c C 1.533 175.622 174.090 -0.002 0.000 1.207 12 c CA -0.238 56.091 56.329 0.000 0.000 1.626 12 c CB -0.438 42.068 42.510 -0.006 0.000 2.239 12 c HN 0.449 nan 8.230 nan 0.000 0.547 13 V N 3.255 123.168 119.914 -0.001 0.000 3.250 13 V HA 0.198 4.318 4.120 0.000 0.000 0.240 13 V C 0.611 176.705 176.094 -0.001 0.000 1.275 13 V CA 0.783 63.081 62.300 -0.002 0.000 1.206 13 V CB 0.117 31.939 31.823 -0.002 0.000 0.976 13 V HN 0.648 nan 8.190 nan 0.000 0.467 14 K N 2.385 122.785 120.400 0.000 0.000 2.276 14 K HA 0.450 4.770 4.320 0.000 0.000 0.285 14 K C -0.615 175.986 176.600 0.003 0.000 1.062 14 K CA 0.165 56.453 56.287 0.002 0.000 0.918 14 K CB 1.114 33.615 32.500 0.002 0.000 1.055 14 K HN 0.237 nan 8.250 nan 0.000 0.477 15 T N 1.669 116.225 114.554 0.004 0.000 2.812 15 T HA 0.234 4.584 4.350 0.000 0.000 0.282 15 T C -0.347 174.359 174.700 0.010 0.000 0.990 15 T CA -0.319 61.784 62.100 0.006 0.000 0.960 15 T CB 1.640 70.510 68.868 0.002 0.000 0.948 15 T HN 0.475 nan 8.240 nan 0.000 0.438 16 T N 1.069 115.632 114.554 0.014 0.000 2.950 16 T HA 0.562 4.912 4.350 0.000 0.000 0.288 16 T C 0.395 175.109 174.700 0.024 0.000 1.035 16 T CA -0.500 61.611 62.100 0.018 0.000 1.028 16 T CB 1.195 70.074 68.868 0.017 0.000 1.109 16 T HN 0.402 nan 8.240 nan 0.000 0.514 17 S N 1.734 117.448 115.700 0.024 0.000 3.009 17 S HA 0.231 4.701 4.470 0.000 0.000 0.254 17 S C -0.109 174.505 174.600 0.023 0.000 1.004 17 S CA -0.327 57.889 58.200 0.028 0.000 1.119 17 S CB 0.336 63.552 63.200 0.027 0.000 1.075 17 S HN 0.670 nan 8.310 nan 0.000 0.618 18 Q N 1.892 121.705 119.800 0.022 0.000 2.834 18 Q HA 0.371 4.711 4.340 0.000 0.000 0.271 18 Q C -1.126 174.890 176.000 0.026 0.000 1.196 18 Q CA -0.021 55.794 55.803 0.020 0.000 1.063 18 Q CB 1.419 30.167 28.738 0.017 0.000 1.265 18 Q HN 0.180 nan 8.270 nan 0.000 0.526 19 V N 1.665 121.596 119.914 0.028 0.000 2.656 19 V HA 0.416 4.536 4.120 0.000 0.000 0.307 19 V C -0.762 175.350 176.094 0.030 0.000 1.051 19 V CA -0.782 61.540 62.300 0.037 0.000 0.893 19 V CB 1.949 33.796 31.823 0.040 0.000 0.999 19 V HN 0.549 nan 8.190 nan 0.000 0.426 20 R N 7.691 128.214 120.500 0.038 0.000 2.220 20 R HA 0.294 4.634 4.340 0.000 0.000 0.340 20 R C -1.642 174.665 176.300 0.013 0.000 1.076 20 R CA -1.578 54.522 56.100 -0.000 0.000 0.920 20 R CB 1.030 31.294 30.300 -0.059 0.000 1.062 20 R HN 0.611 nan 8.270 nan 0.000 0.469 21 P HA -0.197 nan 4.420 nan 0.000 0.219 21 P C 0.385 177.695 177.300 0.016 0.000 1.144 21 P CA 1.151 64.262 63.100 0.018 0.000 0.806 21 P CB 0.252 31.956 31.700 0.007 0.000 0.771 22 R N -0.793 119.689 120.500 -0.029 0.000 2.849 22 R HA 0.029 4.369 4.340 0.000 0.000 0.238 22 R C 0.284 176.572 176.300 -0.020 0.000 1.403 22 R CA 0.321 56.385 56.100 -0.060 0.000 1.303 22 R CB -0.734 29.482 30.300 -0.141 0.000 1.191 22 R HN 0.276 nan 8.270 nan 0.000 0.533 23 H N -1.492 117.582 119.070 0.007 0.000 3.483 23 H HA 0.237 4.793 4.556 0.000 0.000 0.265 23 H C -0.841 174.493 175.328 0.009 0.000 1.156 23 H CA -0.485 55.568 56.048 0.007 0.000 1.032 23 H CB 0.188 29.954 29.762 0.007 0.000 2.767 23 H HN 0.022 nan 8.280 nan 0.000 0.751 24 I N 0.417 121.053 120.570 0.110 0.000 2.404 24 I HA 0.177 4.347 4.170 0.000 0.000 0.293 24 I C 0.934 177.080 176.117 0.047 0.000 0.992 24 I CA -0.060 61.279 61.300 0.064 0.000 1.149 24 I CB 2.352 40.386 38.000 0.056 0.000 1.315 24 I HN -0.018 nan 8.210 nan 0.000 0.446 25 T N 2.758 117.330 114.554 0.031 0.000 3.042 25 T HA 0.142 4.492 4.350 0.000 0.000 0.245 25 T C 0.577 175.289 174.700 0.020 0.000 1.029 25 T CA 0.483 62.597 62.100 0.022 0.000 1.120 25 T CB 0.330 69.204 68.868 0.011 0.000 0.917 25 T HN 0.574 nan 8.240 nan 0.000 0.467 26 S N 0.003 115.715 115.700 0.020 0.000 2.697 26 S HA 0.822 5.292 4.470 0.000 0.000 0.289 26 S C -1.603 173.011 174.600 0.023 0.000 1.149 26 S CA -0.742 57.469 58.200 0.018 0.000 0.850 26 S CB 2.398 65.606 63.200 0.012 0.000 1.151 26 S HN 0.328 nan 8.310 nan 0.000 0.491 27 L N 1.063 122.300 121.223 0.022 0.000 2.513 27 L HA 0.627 4.967 4.340 0.000 0.000 0.261 27 L C -1.513 175.367 176.870 0.016 0.000 0.945 27 L CA -0.142 54.713 54.840 0.025 0.000 0.848 27 L CB 1.960 44.043 42.059 0.040 0.000 1.334 27 L HN 0.755 nan 8.230 nan 0.000 0.407 28 E N 2.996 123.201 120.200 0.008 0.000 2.210 28 E HA 0.614 4.964 4.350 0.000 0.000 0.266 28 E C -1.809 174.786 176.600 -0.009 0.000 0.883 28 E CA -0.752 55.648 56.400 0.001 0.000 0.761 28 E CB 2.450 32.149 29.700 -0.000 0.000 1.156 28 E HN 0.469 nan 8.360 nan 0.000 0.412 29 V N 6.193 126.099 119.914 -0.013 0.000 2.409 29 V HA 0.414 4.534 4.120 0.000 0.000 0.291 29 V C -0.328 175.749 176.094 -0.028 0.000 1.020 29 V CA -0.521 61.761 62.300 -0.029 0.000 0.848 29 V CB 1.304 33.111 31.823 -0.026 0.000 0.990 29 V HN 0.596 nan 8.190 nan 0.000 0.430 30 I N 4.506 125.056 120.570 -0.033 0.000 2.441 30 I HA 0.469 4.639 4.170 0.000 0.000 0.295 30 I C 0.175 176.272 176.117 -0.034 0.000 0.994 30 I CA -0.863 60.419 61.300 -0.030 0.000 1.144 30 I CB 1.808 39.792 38.000 -0.026 0.000 1.314 30 I HN 0.493 nan 8.210 nan 0.000 0.445 31 K N 4.014 124.394 120.400 -0.033 0.000 2.382 31 K HA 0.390 4.710 4.320 0.000 0.000 0.275 31 K C 0.026 176.609 176.600 -0.029 0.000 1.009 31 K CA -0.319 55.950 56.287 -0.031 0.000 0.970 31 K CB 0.970 33.453 32.500 -0.029 0.000 0.934 31 K HN 0.790 nan 8.250 nan 0.000 0.479 32 A N 2.616 125.421 122.820 -0.024 0.000 2.498 32 A HA 0.454 4.774 4.320 0.000 0.000 0.239 32 A C 0.365 177.940 177.584 -0.014 0.000 1.068 32 A CA 0.628 52.656 52.037 -0.015 0.000 0.766 32 A CB 0.276 19.268 19.000 -0.013 0.000 1.003 32 A HN 0.882 nan 8.150 nan 0.000 0.497 33 G N 0.900 109.697 108.800 -0.005 0.000 2.548 33 G HA2 0.533 4.493 3.960 0.000 0.000 0.301 33 G HA3 0.533 4.493 3.960 0.000 0.000 0.301 33 G C -2.235 172.677 174.900 0.020 0.000 1.349 33 G CA -0.159 44.938 45.100 -0.006 0.000 0.792 33 G HN 0.339 nan 8.290 nan 0.000 0.481 34 P HA -0.312 nan 4.420 nan 0.000 0.235 34 P C 1.206 178.584 177.300 0.130 0.000 1.116 34 P CA 2.159 65.299 63.100 0.065 0.000 0.991 34 P CB -0.237 31.498 31.700 0.059 0.000 0.764 35 H N -3.372 115.694 119.070 -0.007 0.000 2.495 35 H HA 0.126 4.682 4.556 -0.000 0.000 0.287 35 H C 0.424 175.747 175.328 -0.008 0.000 1.033 35 H CA 0.210 56.254 56.048 -0.007 0.000 1.307 35 H CB 0.168 29.926 29.762 -0.007 0.000 1.401 35 H HN 0.167 nan 8.280 nan 0.000 0.555 36 c N 1.193 119.860 118.600 0.112 0.000 2.871 36 c HA 0.153 4.723 4.570 0.000 0.000 0.378 36 c C -1.953 172.155 174.090 0.030 0.000 1.052 36 c CA -1.225 55.138 56.329 0.056 0.000 1.250 36 c CB 1.740 44.282 42.510 0.053 0.000 1.689 36 c HN 0.159 nan 8.230 nan 0.000 0.506 37 P HA 0.178 nan 4.420 nan 0.000 0.255 37 P C -0.199 177.101 177.300 0.000 0.000 1.427 37 P CA 0.514 63.619 63.100 0.008 0.000 0.863 37 P CB 0.042 31.746 31.700 0.007 0.000 1.444 38 T N -1.432 113.120 114.554 -0.002 0.000 2.868 38 T HA 0.582 4.932 4.350 0.000 0.000 0.306 38 T C -0.514 174.174 174.700 -0.020 0.000 1.224 38 T CA -0.662 61.430 62.100 -0.013 0.000 1.012 38 T CB 1.600 70.458 68.868 -0.017 0.000 1.221 38 T HN 0.044 nan 8.240 nan 0.000 0.499 39 A N 1.560 124.359 122.820 -0.034 0.000 2.445 39 A HA 0.528 4.848 4.320 0.000 0.000 0.242 39 A C -0.105 177.447 177.584 -0.052 0.000 1.075 39 A CA -0.247 51.763 52.037 -0.046 0.000 0.777 39 A CB 0.030 18.992 19.000 -0.063 0.000 1.013 39 A HN 0.737 nan 8.150 nan 0.000 0.493 40 Q N 0.418 120.190 119.800 -0.047 0.000 2.340 40 Q HA 0.548 4.888 4.340 0.000 0.000 0.268 40 Q C -1.743 174.225 176.000 -0.054 0.000 1.031 40 Q CA -0.648 55.130 55.803 -0.042 0.000 0.804 40 Q CB 2.162 30.889 28.738 -0.019 0.000 1.286 40 Q HN 0.523 nan 8.270 nan 0.000 0.448 41 L N 3.689 124.874 121.223 -0.063 0.000 2.297 41 L HA 0.420 4.760 4.340 0.000 0.000 0.277 41 L C -0.853 176.001 176.870 -0.027 0.000 1.040 41 L CA 0.086 54.889 54.840 -0.061 0.000 0.867 41 L CB 0.861 42.858 42.059 -0.103 0.000 1.244 41 L HN 0.555 nan 8.230 nan 0.000 0.433 42 I N 2.862 123.423 120.570 -0.014 0.000 2.365 42 I HA 0.572 4.742 4.170 0.000 0.000 0.291 42 I C 0.394 176.515 176.117 0.006 0.000 1.004 42 I CA -0.241 61.058 61.300 -0.003 0.000 1.311 42 I CB 1.354 39.354 38.000 -0.001 0.000 1.401 42 I HN 0.615 nan 8.210 nan 0.000 0.491 43 A N 4.331 127.158 122.820 0.012 0.000 2.332 43 A HA 0.574 4.894 4.320 0.000 0.000 0.300 43 A C -0.191 177.403 177.584 0.017 0.000 1.153 43 A CA -0.549 51.499 52.037 0.020 0.000 0.764 43 A CB 0.637 19.655 19.000 0.030 0.000 1.174 43 A HN 0.659 nan 8.150 nan 0.000 0.467 44 T N 4.370 118.933 114.554 0.015 0.000 2.738 44 T HA 0.257 4.607 4.350 0.000 0.000 0.293 44 T C 0.505 175.212 174.700 0.012 0.000 0.913 44 T CA -0.037 62.069 62.100 0.010 0.000 1.103 44 T CB -0.051 68.821 68.868 0.007 0.000 0.880 44 T HN 0.481 nan 8.240 nan 0.000 0.526 45 L N 3.387 124.615 121.223 0.009 0.000 2.467 45 L HA 0.177 4.517 4.340 0.000 0.000 0.270 45 L C 1.852 178.712 176.870 -0.018 0.000 1.205 45 L CA 0.107 54.951 54.840 0.006 0.000 0.828 45 L CB 0.607 42.666 42.059 0.001 0.000 1.101 45 L HN 0.749 nan 8.230 nan 0.000 0.479 46 K N 1.931 122.308 120.400 -0.039 0.000 2.009 46 K HA -0.177 4.143 4.320 0.000 0.000 0.210 46 K C 1.380 177.931 176.600 -0.081 0.000 1.049 46 K CA 1.729 57.975 56.287 -0.068 0.000 0.929 46 K CB -0.026 32.400 32.500 -0.122 0.000 0.714 46 K HN 0.731 nan 8.250 nan 0.000 0.440 47 N N -0.648 117.988 118.700 -0.106 0.000 2.523 47 N HA -0.046 4.694 4.740 0.000 0.000 0.208 47 N C 0.762 176.246 175.510 -0.044 0.000 1.313 47 N CA 0.985 53.988 53.050 -0.078 0.000 0.853 47 N CB 0.731 39.165 38.487 -0.088 0.000 1.090 47 N HN 0.442 nan 8.380 nan 0.000 0.463 48 G N 1.142 109.922 108.800 -0.033 0.000 3.178 48 G HA2 -0.257 3.703 3.960 0.000 0.000 0.200 48 G HA3 -0.257 3.703 3.960 0.000 0.000 0.200 48 G C -0.184 174.708 174.900 -0.013 0.000 1.831 48 G CA -0.405 44.683 45.100 -0.020 0.000 1.470 48 G HN 0.425 nan 8.290 nan 0.000 0.591 49 R N 1.884 122.376 120.500 -0.013 0.000 2.758 49 R HA 0.414 4.754 4.340 0.000 0.000 0.263 49 R C 0.022 176.321 176.300 -0.002 0.000 1.010 49 R CA 0.507 56.603 56.100 -0.006 0.000 1.114 49 R CB 0.130 30.427 30.300 -0.005 0.000 0.985 49 R HN 0.606 nan 8.270 nan 0.000 0.439 50 K N 1.357 121.759 120.400 0.002 0.000 2.258 50 K HA 0.716 5.036 4.320 0.000 0.000 0.236 50 K C 0.026 176.630 176.600 0.008 0.000 1.008 50 K CA -0.867 55.424 56.287 0.005 0.000 0.869 50 K CB 1.653 34.156 32.500 0.005 0.000 1.171 50 K HN 0.666 nan 8.250 nan 0.000 0.447 51 I N -2.779 117.797 120.570 0.010 0.000 2.787 51 I HA 0.329 4.499 4.170 0.000 0.000 0.294 51 I C -0.950 175.173 176.117 0.010 0.000 1.365 51 I CA -1.098 60.208 61.300 0.011 0.000 1.029 51 I CB 1.447 39.456 38.000 0.015 0.000 1.313 51 I HN 0.497 nan 8.210 nan 0.000 0.431 52 c N 4.973 123.577 118.600 0.006 0.000 2.536 52 c HA 0.574 5.144 4.570 0.000 0.000 0.396 52 c C 0.484 174.577 174.090 0.005 0.000 1.279 52 c CA -0.278 56.053 56.329 0.002 0.000 2.148 52 c CB 0.318 42.826 42.510 -0.002 0.000 2.584 52 c HN 0.553 nan 8.230 nan 0.000 0.579 53 L N 2.389 123.612 121.223 0.001 0.000 2.334 53 L HA 0.330 4.670 4.340 0.000 0.000 0.275 53 L C 0.259 177.126 176.870 -0.005 0.000 1.036 53 L CA -0.260 54.586 54.840 0.010 0.000 0.807 53 L CB 0.858 42.932 42.059 0.025 0.000 1.231 53 L HN 0.620 nan 8.230 nan 0.000 0.438 54 D N 2.188 122.600 120.400 0.019 0.000 2.358 54 D HA 0.036 4.676 4.640 0.000 0.000 0.258 54 D C 0.511 176.817 176.300 0.009 0.000 1.223 54 D CA -0.048 53.962 54.000 0.016 0.000 0.886 54 D CB 1.464 42.285 40.800 0.035 0.000 1.120 54 D HN 0.268 nan 8.370 nan 0.000 0.482 55 L N 4.139 125.332 121.223 -0.051 0.000 2.650 55 L HA -0.031 4.309 4.340 0.000 0.000 0.235 55 L C 1.794 178.658 176.870 -0.009 0.000 1.149 55 L CA 0.944 55.715 54.840 -0.114 0.000 0.887 55 L CB -0.191 41.783 42.059 -0.140 0.000 1.021 55 L HN 0.532 nan 8.230 nan 0.000 0.441 56 Q N -1.704 118.116 119.800 0.033 0.000 2.217 56 Q HA 0.393 4.733 4.340 0.000 0.000 0.217 56 Q C 0.545 176.593 176.000 0.080 0.000 0.844 56 Q CA 0.192 56.027 55.803 0.053 0.000 0.957 56 Q CB 0.296 29.052 28.738 0.030 0.000 1.127 56 Q HN 0.302 nan 8.270 nan 0.000 0.503 57 A N 2.524 125.407 122.820 0.105 0.000 2.327 57 A HA 0.394 4.714 4.320 0.000 0.000 0.283 57 A C -1.506 176.165 177.584 0.145 0.000 1.127 57 A CA -1.495 50.604 52.037 0.103 0.000 0.810 57 A CB 0.353 19.411 19.000 0.096 0.000 1.066 57 A HN 0.192 nan 8.150 nan 0.000 0.492 58 P HA -0.226 nan 4.420 nan 0.000 0.214 58 P C 1.533 178.817 177.300 -0.027 0.000 1.169 58 P CA 1.087 64.191 63.100 0.007 0.000 0.908 58 P CB -0.047 31.648 31.700 -0.008 0.000 0.791 59 L N 0.301 121.535 121.223 0.019 0.000 2.256 59 L HA -0.205 4.135 4.340 0.000 0.000 0.218 59 L C 2.446 179.332 176.870 0.028 0.000 1.089 59 L CA 1.792 56.643 54.840 0.019 0.000 0.777 59 L CB -1.845 40.244 42.059 0.050 0.000 0.890 59 L HN 0.148 nan 8.230 nan 0.000 0.439 60 Y N -2.516 117.786 120.300 0.004 0.000 2.529 60 Y HA 0.113 4.663 4.550 0.000 0.000 0.290 60 Y C 1.947 177.849 175.900 0.003 0.000 1.177 60 Y CA 0.163 58.266 58.100 0.004 0.000 1.305 60 Y CB -0.794 37.669 38.460 0.005 0.000 1.047 60 Y HN 0.109 nan 8.280 nan 0.000 0.522 61 K N 0.936 120.965 120.400 -0.617 0.000 1.965 61 K HA -0.187 4.133 4.320 0.000 0.000 0.214 61 K C 2.015 178.502 176.600 -0.190 0.000 1.046 61 K CA 1.750 57.770 56.287 -0.444 0.000 0.944 61 K CB -0.212 32.087 32.500 -0.335 0.000 0.726 61 K HN 0.087 nan 8.250 nan 0.000 0.441 62 K N 1.455 121.779 120.400 -0.127 0.000 2.034 62 K HA -0.160 4.160 4.320 0.000 0.000 0.214 62 K C 1.917 178.496 176.600 -0.034 0.000 1.051 62 K CA 1.549 57.797 56.287 -0.064 0.000 0.931 62 K CB -0.448 32.027 32.500 -0.042 0.000 0.715 62 K HN 0.133 nan 8.250 nan 0.000 0.446 63 I N -0.025 120.538 120.570 -0.013 0.000 2.127 63 I HA -0.291 3.879 4.170 0.000 0.000 0.241 63 I C 2.284 178.414 176.117 0.021 0.000 1.075 63 I CA 1.433 62.744 61.300 0.019 0.000 1.334 63 I CB -0.281 37.752 38.000 0.054 0.000 1.040 63 I HN 0.163 nan 8.210 nan 0.000 0.405 64 I N 0.658 121.243 120.570 0.024 0.000 2.454 64 I HA -0.293 3.877 4.170 0.000 0.000 0.254 64 I C 2.624 178.747 176.117 0.010 0.000 1.156 64 I CA 1.164 62.483 61.300 0.031 0.000 1.433 64 I CB -0.254 37.780 38.000 0.056 0.000 1.082 64 I HN 0.251 nan 8.210 nan 0.000 0.432 65 K N 1.673 122.068 120.400 -0.009 0.000 1.973 65 K HA -0.227 4.093 4.320 0.000 0.000 0.212 65 K C 1.777 178.375 176.600 -0.003 0.000 1.047 65 K CA 1.707 57.987 56.287 -0.011 0.000 0.937 65 K CB -0.032 32.454 32.500 -0.024 0.000 0.721 65 K HN -0.036 nan 8.250 nan 0.000 0.440 66 K N 0.818 121.217 120.400 -0.003 0.000 2.574 66 K HA 0.041 4.361 4.320 0.000 0.000 0.193 66 K C 1.439 178.045 176.600 0.010 0.000 1.035 66 K CA 0.439 56.727 56.287 0.002 0.000 0.982 66 K CB 0.151 32.652 32.500 0.001 0.000 0.795 66 K HN 0.261 nan 8.250 nan 0.000 0.491 67 L N -0.806 120.425 121.223 0.014 0.000 2.470 67 L HA 0.112 4.452 4.340 0.000 0.000 0.219 67 L C 1.331 178.210 176.870 0.015 0.000 1.071 67 L CA 0.507 55.358 54.840 0.018 0.000 0.850 67 L CB -0.034 42.040 42.059 0.024 0.000 1.040 67 L HN 0.167 nan 8.230 nan 0.000 0.475 68 L N -0.462 120.768 121.223 0.012 0.000 2.558 68 L HA 0.045 4.385 4.340 0.000 0.000 0.225 68 L C 0.661 177.535 176.870 0.006 0.000 1.128 68 L CA 0.135 54.981 54.840 0.010 0.000 0.868 68 L CB 0.078 42.143 42.059 0.010 0.000 1.006 68 L HN 0.112 nan 8.230 nan 0.000 0.454 69 E N 1.591 121.794 120.200 0.005 0.000 1.999 69 E HA 0.233 4.583 4.350 0.000 0.000 0.296 69 E C -0.361 176.241 176.600 0.004 0.000 1.187 69 E CA 0.112 56.514 56.400 0.003 0.000 1.229 69 E CB 0.181 29.881 29.700 0.001 0.000 1.131 69 E HN 0.189 nan 8.360 nan 0.000 0.478 70 S N 0.000 115.703 115.700 0.005 0.000 2.498 70 S HA 0.000 4.470 4.470 0.000 0.000 0.327 70 S CA 0.000 58.203 58.200 0.005 0.000 1.107 70 S CB 0.000 63.204 63.200 0.007 0.000 0.593 70 S HN 0.000 nan 8.310 nan 0.000 0.517