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 1pm3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRIVEEMVG KEVLDSSAKV IGKVKDVEVD IESQAIESLV LGKGGXXXXX DATA SEQUENCE XXXXGETIVP YEMVKKIGDK ILLKGPEE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.000 0 H C 0.000 175.335 175.328 0.012 0.000 0.000 0 H CA 0.000 56.054 56.048 0.010 0.000 0.000 0 H CB 0.000 29.766 29.762 0.007 0.000 0.000 1 M N 2.196 121.850 119.600 0.090 0.000 2.501 1 M HA 0.466 4.946 4.480 0.000 0.000 0.293 1 M C -0.940 175.387 176.300 0.046 0.000 1.192 1 M CA -0.840 54.498 55.300 0.063 0.000 0.886 1 M CB 2.132 34.761 32.600 0.049 0.000 1.710 1 M HN 0.205 nan 8.290 nan 0.000 0.457 2 R N 3.646 124.169 120.500 0.038 0.000 2.272 2 R HA 0.164 4.504 4.340 0.000 0.000 0.334 2 R C 0.609 176.922 176.300 0.023 0.000 1.117 2 R CA -0.078 56.038 56.100 0.027 0.000 0.966 2 R CB -0.412 29.902 30.300 0.022 0.000 1.049 2 R HN 0.728 nan 8.270 nan 0.000 0.477 3 I N 2.650 123.231 120.570 0.018 0.000 2.091 3 I HA -0.337 3.833 4.170 0.000 0.000 0.239 3 I C 2.302 178.428 176.117 0.016 0.000 1.061 3 I CA 1.502 62.812 61.300 0.016 0.000 1.317 3 I CB -0.461 37.543 38.000 0.008 0.000 1.031 3 I HN 0.292 nan 8.210 nan 0.000 0.401 4 V N 0.193 120.114 119.914 0.012 0.000 2.214 4 V HA -0.311 3.809 4.120 0.000 0.000 0.245 4 V C 2.340 178.442 176.094 0.012 0.000 1.047 4 V CA 2.211 64.518 62.300 0.011 0.000 0.998 4 V CB -0.771 31.056 31.823 0.008 0.000 0.633 4 V HN 0.433 nan 8.190 nan 0.000 0.446 5 E N -0.824 119.383 120.200 0.012 0.000 2.265 5 E HA -0.167 4.183 4.350 0.000 0.000 0.196 5 E C 1.905 178.514 176.600 0.014 0.000 0.996 5 E CA 1.238 57.646 56.400 0.012 0.000 0.832 5 E CB 0.064 29.771 29.700 0.011 0.000 0.756 5 E HN 0.714 nan 8.360 nan 0.000 0.491 6 E N -0.303 119.907 120.200 0.018 0.000 2.645 6 E HA 0.160 4.510 4.350 0.000 0.000 0.198 6 E C 1.166 177.780 176.600 0.023 0.000 1.091 6 E CA -0.301 56.111 56.400 0.020 0.000 1.096 6 E CB -0.134 29.581 29.700 0.025 0.000 2.013 6 E HN 0.018 nan 8.360 nan 0.000 0.537 7 M N 2.590 122.207 119.600 0.028 0.000 2.804 7 M HA 0.070 4.550 4.480 0.000 0.000 0.208 7 M C -0.945 175.374 176.300 0.031 0.000 1.109 7 M CA 0.643 55.964 55.300 0.034 0.000 1.029 7 M CB -0.338 32.290 32.600 0.046 0.000 1.806 7 M HN -0.114 nan 8.290 nan 0.000 0.491 8 V N -0.972 118.956 119.914 0.023 0.000 2.760 8 V HA 0.591 4.711 4.120 0.000 0.000 0.309 8 V C 0.744 176.848 176.094 0.016 0.000 1.077 8 V CA 0.134 62.446 62.300 0.020 0.000 0.910 8 V CB 1.856 33.689 31.823 0.017 0.000 1.008 8 V HN 0.580 nan 8.190 nan 0.000 0.424 9 G N 3.783 112.592 108.800 0.014 0.000 2.159 9 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 9 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 9 G C 0.223 175.130 174.900 0.011 0.000 0.977 9 G CA 0.592 45.699 45.100 0.011 0.000 0.652 9 G HN 0.680 nan 8.290 nan 0.000 0.531 10 K N 1.155 121.563 120.400 0.014 0.000 2.205 10 K HA 0.420 4.740 4.320 0.000 0.000 0.279 10 K C 0.503 177.109 176.600 0.010 0.000 1.027 10 K CA -0.456 55.838 56.287 0.012 0.000 0.932 10 K CB 0.388 32.897 32.500 0.016 0.000 1.032 10 K HN 0.416 nan 8.250 nan 0.000 0.466 11 E N 1.951 122.154 120.200 0.006 0.000 2.354 11 E HA 0.117 4.467 4.350 0.000 0.000 0.269 11 E C -0.791 175.809 176.600 -0.000 0.000 1.036 11 E CA -0.539 55.863 56.400 0.003 0.000 0.876 11 E CB 1.493 31.194 29.700 0.001 0.000 1.009 11 E HN 0.180 nan 8.360 nan 0.000 0.416 12 V N 4.719 124.632 119.914 -0.002 0.000 2.417 12 V HA 0.297 4.417 4.120 0.000 0.000 0.291 12 V C -0.109 175.979 176.094 -0.010 0.000 1.024 12 V CA -0.633 61.662 62.300 -0.008 0.000 0.861 12 V CB 0.885 32.705 31.823 -0.006 0.000 0.985 12 V HN 0.468 nan 8.190 nan 0.000 0.436 13 L N 4.464 125.678 121.223 -0.015 0.000 2.329 13 L HA 0.592 4.932 4.340 0.000 0.000 0.279 13 L C 0.002 176.860 176.870 -0.019 0.000 1.014 13 L CA -0.875 53.956 54.840 -0.014 0.000 0.814 13 L CB 1.885 43.936 42.059 -0.013 0.000 1.257 13 L HN 0.708 nan 8.230 nan 0.000 0.424 14 D N 0.279 120.669 120.400 -0.016 0.000 2.414 14 D HA 0.018 4.658 4.640 0.000 0.000 0.259 14 D C 1.070 177.359 176.300 -0.018 0.000 1.269 14 D CA -0.325 53.664 54.000 -0.018 0.000 1.028 14 D CB 0.507 41.298 40.800 -0.014 0.000 1.093 14 D HN 0.509 nan 8.370 nan 0.000 0.545 15 S N -1.517 114.172 115.700 -0.018 0.000 2.507 15 S HA -0.086 4.384 4.470 0.000 0.000 0.235 15 S C 1.307 175.899 174.600 -0.013 0.000 0.988 15 S CA 0.323 58.513 58.200 -0.017 0.000 0.944 15 S CB -0.482 62.708 63.200 -0.017 0.000 0.762 15 S HN 0.353 nan 8.310 nan 0.000 0.526 16 S N 1.057 116.750 115.700 -0.011 0.000 2.660 16 S HA 0.633 5.103 4.470 0.000 0.000 0.227 16 S C 1.074 175.669 174.600 -0.008 0.000 0.948 16 S CA 0.277 58.471 58.200 -0.009 0.000 0.948 16 S CB -0.073 63.122 63.200 -0.008 0.000 0.779 16 S HN 1.087 nan 8.310 nan 0.000 0.487 17 A N 1.134 123.948 122.820 -0.009 0.000 2.861 17 A HA -0.242 4.078 4.320 0.000 0.000 0.261 17 A C 0.564 178.143 177.584 -0.007 0.000 1.351 17 A CA 1.459 53.491 52.037 -0.008 0.000 0.904 17 A CB -1.889 17.107 19.000 -0.007 0.000 1.076 17 A HN 0.512 nan 8.150 nan 0.000 0.729 18 K N 0.018 120.414 120.400 -0.007 0.000 2.098 18 K HA 0.598 4.918 4.320 0.000 0.000 0.261 18 K C -0.316 176.280 176.600 -0.006 0.000 0.987 18 K CA -0.333 55.950 56.287 -0.006 0.000 0.916 18 K CB 1.151 33.647 32.500 -0.006 0.000 1.039 18 K HN 0.246 nan 8.250 nan 0.000 0.455 19 V N 5.961 125.872 119.914 -0.005 0.000 2.350 19 V HA 0.146 4.266 4.120 0.000 0.000 0.276 19 V C 1.148 177.240 176.094 -0.003 0.000 1.028 19 V CA -0.309 61.988 62.300 -0.004 0.000 0.860 19 V CB 1.104 32.926 31.823 -0.003 0.000 0.990 19 V HN 0.785 nan 8.190 nan 0.000 0.453 20 I N 3.423 123.991 120.570 -0.004 0.000 2.617 20 I HA 0.267 4.437 4.170 0.000 0.000 0.256 20 I C 1.275 177.392 176.117 -0.000 0.000 1.167 20 I CA 1.193 62.491 61.300 -0.003 0.000 1.469 20 I CB -0.076 37.922 38.000 -0.004 0.000 1.098 20 I HN 0.817 nan 8.210 nan 0.000 0.436 21 G N 0.407 109.208 108.800 0.001 0.000 2.352 21 G HA2 0.153 4.113 3.960 0.000 0.000 0.283 21 G HA3 0.153 4.113 3.960 0.000 0.000 0.283 21 G C -1.395 173.507 174.900 0.004 0.000 1.308 21 G CA -0.824 44.278 45.100 0.003 0.000 0.892 21 G HN -0.077 nan 8.290 nan 0.000 0.504 22 K N -0.856 119.548 120.400 0.006 0.000 2.258 22 K HA 0.682 5.002 4.320 0.000 0.000 0.236 22 K C -0.417 176.190 176.600 0.012 0.000 1.008 22 K CA -0.859 55.433 56.287 0.008 0.000 0.869 22 K CB 2.571 35.076 32.500 0.008 0.000 1.171 22 K HN 0.286 nan 8.250 nan 0.000 0.447 23 V N 2.865 122.789 119.914 0.015 0.000 2.439 23 V HA 0.019 4.139 4.120 0.000 0.000 0.271 23 V C 1.248 177.352 176.094 0.018 0.000 1.040 23 V CA 0.305 62.618 62.300 0.021 0.000 1.002 23 V CB 0.819 32.659 31.823 0.028 0.000 1.000 23 V HN 0.765 nan 8.190 nan 0.000 0.477 24 K N 2.974 123.384 120.400 0.017 0.000 2.063 24 K HA 0.085 4.405 4.320 0.000 0.000 0.204 24 K C 0.599 177.207 176.600 0.014 0.000 1.039 24 K CA 0.755 57.050 56.287 0.013 0.000 0.957 24 K CB 0.338 32.846 32.500 0.012 0.000 0.764 24 K HN 0.824 nan 8.250 nan 0.000 0.447 25 D N -1.696 118.714 120.400 0.016 0.000 2.921 25 D HA 0.285 4.925 4.640 0.000 0.000 0.329 25 D C -1.741 174.570 176.300 0.019 0.000 1.293 25 D CA -0.469 53.539 54.000 0.014 0.000 0.964 25 D CB 2.105 42.911 40.800 0.009 0.000 1.435 25 D HN -0.156 nan 8.370 nan 0.000 0.548 26 V N 1.600 121.521 119.914 0.012 0.000 2.559 26 V HA 0.227 4.347 4.120 0.000 0.000 0.289 26 V C -0.484 175.608 176.094 -0.004 0.000 1.036 26 V CA -0.742 61.565 62.300 0.011 0.000 0.887 26 V CB 1.571 33.394 31.823 -0.001 0.000 1.022 26 V HN 0.368 nan 8.190 nan 0.000 0.442 27 E N 2.861 123.063 120.200 0.003 0.000 2.384 27 E HA 0.358 4.708 4.350 0.000 0.000 0.266 27 E C -0.787 175.798 176.600 -0.024 0.000 1.012 27 E CA -0.008 56.389 56.400 -0.005 0.000 0.901 27 E CB 1.927 31.630 29.700 0.004 0.000 0.967 27 E HN 0.405 nan 8.360 nan 0.000 0.435 28 V N 2.792 122.688 119.914 -0.029 0.000 2.680 28 V HA 0.082 4.202 4.120 0.000 0.000 0.309 28 V C -0.307 175.769 176.094 -0.031 0.000 1.052 28 V CA -0.911 61.362 62.300 -0.044 0.000 0.908 28 V CB 2.109 33.904 31.823 -0.046 0.000 1.001 28 V HN 0.642 nan 8.190 nan 0.000 0.431 29 D N 2.213 122.592 120.400 -0.035 0.000 2.348 29 D HA 0.246 4.886 4.640 0.000 0.000 0.253 29 D C 1.064 177.350 176.300 -0.023 0.000 1.161 29 D CA -0.358 53.628 54.000 -0.024 0.000 0.876 29 D CB 1.164 41.951 40.800 -0.022 0.000 1.160 29 D HN 0.408 nan 8.370 nan 0.000 0.459 30 I N 2.447 123.008 120.570 -0.016 0.000 2.208 30 I HA -0.166 4.004 4.170 0.000 0.000 0.245 30 I C 1.787 177.896 176.117 -0.014 0.000 1.097 30 I CA 1.091 62.383 61.300 -0.014 0.000 1.363 30 I CB -0.805 37.189 38.000 -0.010 0.000 1.051 30 I HN 0.335 nan 8.210 nan 0.000 0.413 31 E N 1.921 122.113 120.200 -0.013 0.000 1.984 31 E HA -0.180 4.170 4.350 0.000 0.000 0.203 31 E C 2.350 178.942 176.600 -0.014 0.000 0.998 31 E CA 1.997 58.390 56.400 -0.011 0.000 0.865 31 E CB -1.179 28.515 29.700 -0.009 0.000 0.806 31 E HN 0.646 nan 8.360 nan 0.000 0.504 32 S N 1.327 117.017 115.700 -0.016 0.000 2.520 32 S HA -0.226 4.244 4.470 0.000 0.000 0.249 32 S C 1.283 175.867 174.600 -0.026 0.000 0.983 32 S CA 1.314 59.502 58.200 -0.019 0.000 0.958 32 S CB -0.367 62.821 63.200 -0.020 0.000 0.750 32 S HN 0.404 nan 8.310 nan 0.000 0.527 33 Q N -0.240 119.543 119.800 -0.027 0.000 2.461 33 Q HA -0.267 4.073 4.340 0.000 0.000 0.264 33 Q C -0.073 175.898 176.000 -0.048 0.000 1.085 33 Q CA 0.925 56.709 55.803 -0.032 0.000 1.006 33 Q CB -1.934 26.789 28.738 -0.025 0.000 1.437 33 Q HN 0.958 nan 8.270 nan 0.000 0.514 34 A N 0.436 123.222 122.820 -0.056 0.000 2.311 34 A HA 0.766 5.086 4.320 0.000 0.000 0.334 34 A C 0.259 177.774 177.584 -0.115 0.000 1.139 34 A CA -0.635 51.349 52.037 -0.087 0.000 0.830 34 A CB 0.810 19.767 19.000 -0.073 0.000 1.234 34 A HN 0.373 nan 8.150 nan 0.000 0.483 35 I N 0.395 120.844 120.570 -0.202 0.000 2.634 35 I HA 0.130 4.300 4.170 0.000 0.000 0.284 35 I C 1.107 177.113 176.117 -0.186 0.000 1.124 35 I CA 0.540 61.682 61.300 -0.263 0.000 1.417 35 I CB 1.193 38.852 38.000 -0.568 0.000 1.396 35 I HN 1.042 nan 8.210 nan 0.000 0.571 36 E N 2.552 122.701 120.200 -0.085 0.000 2.535 36 E HA 0.099 4.449 4.350 0.000 0.000 0.216 36 E C -0.641 176.003 176.600 0.074 0.000 0.845 36 E CA 0.054 56.456 56.400 0.004 0.000 1.306 36 E CB 0.744 30.444 29.700 -0.001 0.000 1.291 36 E HN 0.756 nan 8.360 nan 0.000 0.635 37 S N -0.405 115.338 115.700 0.071 0.000 2.586 37 S HA 0.446 4.916 4.470 0.000 0.000 0.277 37 S C -1.481 173.178 174.600 0.098 0.000 1.131 37 S CA -1.019 57.246 58.200 0.108 0.000 0.848 37 S CB 1.092 64.330 63.200 0.063 0.000 1.091 37 S HN 0.003 nan 8.310 nan 0.000 0.453 38 L N 1.763 123.052 121.223 0.110 0.000 2.322 38 L HA 0.685 5.025 4.340 0.000 0.000 0.279 38 L C -0.249 176.651 176.870 0.049 0.000 1.036 38 L CA -0.667 54.225 54.840 0.086 0.000 0.807 38 L CB 1.650 43.766 42.059 0.094 0.000 1.226 38 L HN 0.758 nan 8.230 nan 0.000 0.433 39 V N 2.266 122.202 119.914 0.036 0.000 2.328 39 V HA 0.549 4.669 4.120 0.000 0.000 0.278 39 V C 0.075 176.182 176.094 0.021 0.000 1.021 39 V CA -0.752 61.563 62.300 0.024 0.000 0.838 39 V CB 0.659 32.493 31.823 0.018 0.000 0.999 39 V HN 0.499 nan 8.190 nan 0.000 0.447 40 L N 3.891 125.125 121.223 0.018 0.000 2.387 40 L HA 0.889 5.229 4.340 0.000 0.000 0.266 40 L C 0.842 177.719 176.870 0.010 0.000 1.059 40 L CA -0.406 54.442 54.840 0.014 0.000 0.801 40 L CB 1.435 43.501 42.059 0.011 0.000 1.223 40 L HN 0.783 nan 8.230 nan 0.000 0.456 41 G N -0.134 108.671 108.800 0.009 0.000 2.452 41 G HA2 0.311 4.271 3.960 0.000 0.000 0.324 41 G HA3 0.311 4.271 3.960 0.000 0.000 0.324 41 G C -0.001 174.902 174.900 0.005 0.000 1.214 41 G CA -0.353 44.751 45.100 0.007 0.000 0.947 41 G HN 0.557 nan 8.290 nan 0.000 0.478 42 K N 0.809 121.212 120.400 0.004 0.000 2.056 42 K HA 0.201 4.521 4.320 0.000 0.000 0.205 42 K C 1.601 178.203 176.600 0.003 0.000 1.035 42 K CA 1.668 57.957 56.287 0.003 0.000 0.955 42 K CB -0.174 32.328 32.500 0.003 0.000 0.769 42 K HN 1.094 nan 8.250 nan 0.000 0.447 43 G N -0.747 108.055 108.800 0.003 0.000 2.624 43 G HA2 -0.073 3.887 3.960 0.000 0.000 0.190 43 G HA3 -0.073 3.887 3.960 0.000 0.000 0.190 43 G C 0.283 175.184 174.900 0.003 0.000 1.008 43 G CA 0.185 45.286 45.100 0.003 0.000 0.731 43 G HN 0.752 nan 8.290 nan 0.000 0.478 55 E N 1.184 121.387 120.200 0.005 0.000 2.179 55 E HA 0.614 4.964 4.350 0.000 0.000 0.275 55 E C -0.908 175.697 176.600 0.007 0.000 0.945 55 E CA -0.290 56.113 56.400 0.006 0.000 0.792 55 E CB 1.369 31.073 29.700 0.007 0.000 1.125 55 E HN 0.051 nan 8.360 nan 0.000 0.397 56 T N 4.294 118.853 114.554 0.008 0.000 2.812 56 T HA 0.431 4.781 4.350 0.000 0.000 0.282 56 T C -0.014 174.693 174.700 0.012 0.000 0.990 56 T CA -0.533 61.572 62.100 0.008 0.000 0.960 56 T CB 0.504 69.376 68.868 0.007 0.000 0.948 56 T HN 0.355 nan 8.240 nan 0.000 0.438 57 I N 3.490 124.068 120.570 0.013 0.000 2.306 57 I HA 0.326 4.496 4.170 0.000 0.000 0.288 57 I C -0.451 175.678 176.117 0.020 0.000 1.036 57 I CA -0.790 60.520 61.300 0.018 0.000 1.221 57 I CB 1.011 39.021 38.000 0.017 0.000 1.385 57 I HN 0.291 nan 8.210 nan 0.000 0.472 58 V N 8.678 128.607 119.914 0.025 0.000 2.370 58 V HA 0.295 4.415 4.120 0.000 0.000 0.283 58 V C -2.173 173.946 176.094 0.041 0.000 1.023 58 V CA -2.053 60.260 62.300 0.023 0.000 0.857 58 V CB 1.364 33.194 31.823 0.011 0.000 0.985 58 V HN 0.538 nan 8.190 nan 0.000 0.443 59 P HA -0.049 nan 4.420 nan 0.000 0.262 59 P C 0.158 177.507 177.300 0.081 0.000 1.182 59 P CA 0.329 63.465 63.100 0.060 0.000 0.761 59 P CB 0.252 31.973 31.700 0.034 0.000 0.795 60 Y N 3.458 123.755 120.300 -0.005 0.000 2.483 60 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 60 Y C 1.404 177.300 175.900 -0.007 0.000 1.143 60 Y CA 1.505 59.601 58.100 -0.006 0.000 1.289 60 Y CB -0.132 38.324 38.460 -0.007 0.000 0.983 60 Y HN 0.359 nan 8.280 nan 0.000 0.556 61 E N -0.735 119.503 120.200 0.062 0.000 2.516 61 E HA -0.113 4.237 4.350 0.000 0.000 0.199 61 E C 1.603 178.165 176.600 -0.063 0.000 1.069 61 E CA 0.690 57.093 56.400 0.005 0.000 0.876 61 E CB -0.284 29.438 29.700 0.037 0.000 0.843 61 E HN 0.527 nan 8.360 nan 0.000 0.530 62 M N -0.379 119.164 119.600 -0.094 0.000 2.545 62 M HA 0.074 4.554 4.480 0.000 0.000 0.264 62 M C 0.016 176.228 176.300 -0.147 0.000 1.155 62 M CA 0.266 55.512 55.300 -0.091 0.000 1.162 62 M CB 0.783 33.347 32.600 -0.060 0.000 1.330 62 M HN -0.209 nan 8.290 nan 0.000 0.479 63 V N 2.359 122.116 119.914 -0.262 0.000 2.539 63 V HA -0.132 3.988 4.120 0.000 0.000 0.300 63 V C 1.236 177.188 176.094 -0.235 0.000 1.019 63 V CA 0.733 62.850 62.300 -0.305 0.000 1.160 63 V CB 0.245 31.720 31.823 -0.581 0.000 0.901 63 V HN 0.417 nan 8.190 nan 0.000 0.481 64 K N 3.984 124.295 120.400 -0.147 0.000 2.214 64 K HA 0.163 4.483 4.320 0.000 0.000 0.201 64 K C 0.632 177.180 176.600 -0.086 0.000 1.049 64 K CA 0.555 56.782 56.287 -0.100 0.000 0.978 64 K CB 0.351 32.810 32.500 -0.067 0.000 0.842 64 K HN 0.455 nan 8.250 nan 0.000 0.474 65 K N 0.658 121.010 120.400 -0.079 0.000 2.508 65 K HA 0.418 4.738 4.320 0.000 0.000 0.260 65 K C -1.327 175.245 176.600 -0.048 0.000 0.949 65 K CA -0.589 55.666 56.287 -0.053 0.000 0.834 65 K CB 2.090 34.570 32.500 -0.034 0.000 1.365 65 K HN 0.054 nan 8.250 nan 0.000 0.437 66 I N 2.039 122.594 120.570 -0.026 0.000 2.493 66 I HA 0.344 4.514 4.170 0.000 0.000 0.279 66 I C 0.446 176.565 176.117 0.004 0.000 1.045 66 I CA -0.429 60.866 61.300 -0.008 0.000 1.106 66 I CB 1.807 39.815 38.000 0.013 0.000 1.216 66 I HN 0.777 nan 8.210 nan 0.000 0.459 67 G N 3.474 112.275 108.800 0.002 0.000 3.359 67 G HA2 0.143 4.103 3.960 0.000 0.000 0.187 67 G HA3 0.143 4.103 3.960 0.000 0.000 0.187 67 G C 0.279 175.184 174.900 0.008 0.000 1.294 67 G CA 0.160 45.263 45.100 0.006 0.000 0.769 67 G HN 0.354 nan 8.290 nan 0.000 0.733 68 D N 0.679 121.082 120.400 0.005 0.000 2.117 68 D HA 0.076 4.716 4.640 0.000 0.000 0.198 68 D C 0.622 176.924 176.300 0.004 0.000 0.982 68 D CA 1.146 55.149 54.000 0.006 0.000 0.828 68 D CB 0.150 40.953 40.800 0.004 0.000 0.967 68 D HN -0.002 nan 8.370 nan 0.000 0.464 69 K N -0.441 119.960 120.400 0.000 0.000 2.306 69 K HA 0.555 4.875 4.320 0.000 0.000 0.236 69 K C -0.364 176.232 176.600 -0.006 0.000 1.013 69 K CA -0.583 55.703 56.287 -0.002 0.000 0.857 69 K CB 2.088 34.585 32.500 -0.004 0.000 1.214 69 K HN -0.176 nan 8.250 nan 0.000 0.449 70 I N 2.492 123.056 120.570 -0.010 0.000 2.339 70 I HA 0.291 4.461 4.170 0.000 0.000 0.290 70 I C -0.753 175.345 176.117 -0.032 0.000 0.994 70 I CA -0.583 60.704 61.300 -0.023 0.000 1.191 70 I CB 0.695 38.684 38.000 -0.020 0.000 1.343 70 I HN 0.163 nan 8.210 nan 0.000 0.458 71 L N 7.276 128.474 121.223 -0.043 0.000 2.265 71 L HA 0.491 4.831 4.340 0.000 0.000 0.289 71 L C -0.161 176.673 176.870 -0.060 0.000 1.033 71 L CA -0.509 54.306 54.840 -0.043 0.000 0.814 71 L CB 0.998 43.036 42.059 -0.035 0.000 1.203 71 L HN 0.434 nan 8.230 nan 0.000 0.423 72 L N 3.612 124.802 121.223 -0.055 0.000 2.439 72 L HA 0.342 4.682 4.340 0.000 0.000 0.261 72 L C 0.552 177.391 176.870 -0.052 0.000 1.153 72 L CA -0.594 54.208 54.840 -0.064 0.000 0.808 72 L CB 1.052 43.081 42.059 -0.050 0.000 1.126 72 L HN 0.632 nan 8.230 nan 0.000 0.460 73 K N 0.527 120.894 120.400 -0.055 0.000 2.090 73 K HA 0.530 4.850 4.320 0.000 0.000 0.250 73 K C 0.168 176.750 176.600 -0.030 0.000 1.004 73 K CA -0.714 55.548 56.287 -0.042 0.000 0.919 73 K CB 0.709 33.183 32.500 -0.044 0.000 1.045 73 K HN 0.586 nan 8.250 nan 0.000 0.471 74 G N 0.517 109.303 108.800 -0.024 0.000 2.621 74 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 74 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 74 G C -1.385 173.505 174.900 -0.017 0.000 1.236 74 G CA -1.372 43.717 45.100 -0.018 0.000 0.958 74 G HN 0.582 nan 8.290 nan 0.000 0.512 75 P HA -0.037 nan 4.420 nan 0.000 0.225 75 P C 0.970 178.264 177.300 -0.010 0.000 1.156 75 P CA 1.033 64.126 63.100 -0.011 0.000 0.787 75 P CB 0.391 32.085 31.700 -0.009 0.000 0.802 76 E N 0.045 120.239 120.200 -0.010 0.000 2.474 76 E HA 0.094 4.444 4.350 0.000 0.000 0.195 76 E C 0.328 176.922 176.600 -0.010 0.000 1.039 76 E CA 0.123 56.517 56.400 -0.009 0.000 0.881 76 E CB -0.039 29.657 29.700 -0.008 0.000 0.970 76 E HN 0.321 nan 8.360 nan 0.000 0.486 77 E N 0.000 120.192 120.200 -0.013 0.000 2.725 77 E HA 0.000 4.350 4.350 0.000 0.000 0.291 77 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 77 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 77 E HN 0.000 nan 8.360 nan 0.000 0.440