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 2cme_1_F DATA FIRST_RESID 10 DATA SEQUENCE PPALHLVDPQ IQLTITXXXX XXXXXXXXXD PKVYPIILRL GSNLSLSMAR DATA SEQUENCE RNLDSLEARA FQSTPIVVQM TKLATTEELP DEFVVVTAK 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.301 177.300 0.001 0.000 1.155 10 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 10 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 11 P HA 0.466 nan 4.420 nan 0.000 0.272 11 P C -0.145 177.135 177.300 -0.032 0.000 1.240 11 P CA -0.329 62.776 63.100 0.009 0.000 0.791 11 P CB 0.592 32.316 31.700 0.039 0.000 0.978 12 A N 1.863 124.646 122.820 -0.062 0.000 2.561 12 A HA 0.150 4.468 4.320 -0.002 0.000 0.234 12 A C 0.517 177.874 177.584 -0.377 0.000 1.055 12 A CA -0.192 51.718 52.037 -0.212 0.000 0.756 12 A CB -0.459 18.391 19.000 -0.251 0.000 0.986 12 A HN 0.573 nan 8.150 nan 0.000 0.505 13 L N 3.827 124.847 121.223 -0.338 0.000 2.319 13 L HA 0.262 4.601 4.340 -0.002 0.000 0.280 13 L C -0.085 176.516 176.870 -0.448 0.000 1.099 13 L CA -0.217 54.455 54.840 -0.280 0.000 0.828 13 L CB 0.417 42.384 42.059 -0.153 0.000 1.150 13 L HN 0.702 nan 8.230 nan 0.000 0.442 14 H N 4.747 123.799 119.070 -0.030 0.000 2.466 14 H HA 0.273 4.829 4.556 -0.000 0.000 0.338 14 H C -0.612 174.686 175.328 -0.050 0.000 1.091 14 H CA -0.684 55.344 56.048 -0.034 0.000 1.207 14 H CB 2.837 32.589 29.762 -0.017 0.000 1.466 14 H HN 0.302 nan 8.280 nan 0.000 0.493 15 L N 5.055 126.305 121.223 0.045 0.000 2.255 15 L HA 0.210 4.549 4.340 -0.002 0.000 0.289 15 L C -0.680 176.200 176.870 0.018 0.000 1.046 15 L CA -0.546 54.285 54.840 -0.016 0.000 0.816 15 L CB 0.593 42.615 42.059 -0.063 0.000 1.197 15 L HN 0.279 nan 8.230 nan 0.000 0.427 16 V N 5.519 125.445 119.914 0.021 0.000 2.356 16 V HA 0.071 4.189 4.120 -0.002 0.000 0.258 16 V C 0.023 176.127 176.094 0.017 0.000 1.065 16 V CA -0.802 61.512 62.300 0.024 0.000 0.935 16 V CB 0.497 32.340 31.823 0.034 0.000 1.061 16 V HN 0.754 nan 8.190 nan 0.000 0.484 17 D N 8.072 128.478 120.400 0.010 0.000 2.703 17 D HA -0.113 4.526 4.640 -0.002 0.000 0.220 17 D C -1.101 175.207 176.300 0.013 0.000 1.188 17 D CA -0.305 53.700 54.000 0.007 0.000 0.862 17 D CB 0.192 40.996 40.800 0.006 0.000 1.223 17 D HN 0.332 nan 8.370 nan 0.000 0.524 18 P HA -0.255 nan 4.420 nan 0.000 0.222 18 P C 1.141 178.450 177.300 0.015 0.000 1.142 18 P CA 1.377 64.485 63.100 0.013 0.000 0.788 18 P CB 0.056 31.760 31.700 0.006 0.000 0.767 19 Q N 0.324 120.132 119.800 0.012 0.000 2.112 19 Q HA -0.116 4.223 4.340 -0.002 0.000 0.206 19 Q C 0.762 176.772 176.000 0.017 0.000 0.987 19 Q CA 1.148 56.958 55.803 0.012 0.000 0.858 19 Q CB -0.749 27.995 28.738 0.010 0.000 0.905 19 Q HN 0.284 nan 8.270 nan 0.000 0.420 20 I N 1.381 121.964 120.570 0.022 0.000 2.389 20 I HA 0.316 4.485 4.170 -0.002 0.000 0.288 20 I C -0.515 175.626 176.117 0.041 0.000 0.999 20 I CA -0.603 60.713 61.300 0.028 0.000 1.129 20 I CB 1.740 39.755 38.000 0.025 0.000 1.288 20 I HN 0.133 nan 8.210 nan 0.000 0.444 21 Q N 4.544 124.373 119.800 0.049 0.000 2.501 21 Q HA 0.559 4.897 4.340 -0.002 0.000 0.288 21 Q C -1.433 174.618 176.000 0.085 0.000 1.051 21 Q CA -1.159 54.689 55.803 0.074 0.000 0.788 21 Q CB 3.234 32.015 28.738 0.073 0.000 1.469 21 Q HN 0.361 nan 8.270 nan 0.000 0.416 22 L N 0.490 121.787 121.223 0.123 0.000 2.439 22 L HA 0.519 4.857 4.340 -0.002 0.000 0.259 22 L C -0.382 176.590 176.870 0.170 0.000 1.129 22 L CA 0.547 55.460 54.840 0.121 0.000 0.803 22 L CB 1.658 43.780 42.059 0.104 0.000 1.161 22 L HN 0.643 nan 8.230 nan 0.000 0.462 23 T N 3.164 117.799 114.554 0.135 0.000 2.971 23 T HA 0.588 4.937 4.350 -0.002 0.000 0.304 23 T C -0.984 173.790 174.700 0.123 0.000 1.038 23 T CA -0.352 61.836 62.100 0.146 0.000 1.007 23 T CB 1.264 70.183 68.868 0.085 0.000 1.055 23 T HN 0.156 nan 8.240 nan 0.000 0.451 24 I N 3.089 123.760 120.570 0.170 0.000 2.474 24 I HA 0.347 4.515 4.170 -0.002 0.000 0.294 24 I C 1.423 177.592 176.117 0.086 0.000 1.005 24 I CA -0.906 60.456 61.300 0.103 0.000 1.113 24 I CB 0.946 38.996 38.000 0.084 0.000 1.289 24 I HN 0.839 nan 8.210 nan 0.000 0.436 40 P HA -0.175 nan 4.420 nan 0.000 0.039 40 P C -1.141 176.156 177.300 -0.006 0.000 0.533 40 P CA 0.978 64.084 63.100 0.010 0.000 1.039 40 P CB -0.185 31.514 31.700 -0.001 0.000 1.802 41 K N 1.075 121.490 120.400 0.026 0.000 2.535 41 K HA 0.460 4.778 4.320 -0.002 0.000 0.253 41 K C -0.922 175.672 176.600 -0.009 0.000 0.953 41 K CA -0.789 55.487 56.287 -0.017 0.000 0.863 41 K CB 1.878 34.516 32.500 0.231 0.000 1.111 41 K HN -0.126 nan 8.250 nan 0.000 0.431 42 V N 4.314 124.072 119.914 -0.261 0.000 2.444 42 V HA 0.398 4.517 4.120 -0.002 0.000 0.294 42 V C -1.265 174.663 176.094 -0.276 0.000 1.022 42 V CA -0.939 61.297 62.300 -0.107 0.000 0.850 42 V CB 0.644 32.436 31.823 -0.052 0.000 0.992 42 V HN 0.553 nan 8.190 nan 0.000 0.426 43 Y N 6.110 126.437 120.300 0.045 0.000 2.341 43 Y HA 0.567 5.115 4.550 -0.003 0.000 0.338 43 Y C -2.021 173.933 175.900 0.090 0.000 0.965 43 Y CA -3.341 54.803 58.100 0.073 0.000 1.108 43 Y CB 1.473 39.975 38.460 0.071 0.000 1.180 43 Y HN 0.420 nan 8.280 nan 0.000 0.458 44 P HA 0.065 nan 4.420 nan 0.000 0.272 44 P C -0.450 176.962 177.300 0.187 0.000 1.243 44 P CA 0.239 63.432 63.100 0.155 0.000 0.803 44 P CB 1.420 33.182 31.700 0.103 0.000 0.974 45 I N 0.550 121.188 120.570 0.114 0.000 2.433 45 I HA 0.330 4.498 4.170 -0.002 0.000 0.292 45 I C 0.075 176.238 176.117 0.075 0.000 1.001 45 I CA -0.885 60.484 61.300 0.115 0.000 1.119 45 I CB 1.450 39.501 38.000 0.085 0.000 1.289 45 I HN 0.074 nan 8.210 nan 0.000 0.438 46 I N 6.915 127.553 120.570 0.112 0.000 2.474 46 I HA 0.465 4.634 4.170 -0.002 0.000 0.294 46 I C -0.343 175.831 176.117 0.094 0.000 1.005 46 I CA -0.735 60.600 61.300 0.059 0.000 1.113 46 I CB 1.830 39.848 38.000 0.031 0.000 1.289 46 I HN 0.367 nan 8.210 nan 0.000 0.436 47 L N 5.685 126.966 121.223 0.096 0.000 2.325 47 L HA 0.535 4.873 4.340 -0.002 0.000 0.281 47 L C 1.412 178.353 176.870 0.118 0.000 1.004 47 L CA -0.749 54.160 54.840 0.115 0.000 0.823 47 L CB 1.931 44.071 42.059 0.135 0.000 1.236 47 L HN 0.515 nan 8.230 nan 0.000 0.415 48 R N 2.915 123.468 120.500 0.087 0.000 2.062 48 R HA 0.025 4.364 4.340 -0.002 0.000 0.231 48 R C 0.436 176.796 176.300 0.100 0.000 1.136 48 R CA 0.561 56.702 56.100 0.068 0.000 0.948 48 R CB -0.027 30.303 30.300 0.050 0.000 0.845 48 R HN 0.716 nan 8.270 nan 0.000 0.430 49 L N -0.562 120.720 121.223 0.099 0.000 2.794 49 L HA -0.163 4.176 4.340 -0.002 0.000 0.613 49 L C -0.003 176.907 176.870 0.068 0.000 1.002 49 L CA 0.946 55.844 54.840 0.096 0.000 1.323 49 L CB -1.421 40.743 42.059 0.175 0.000 1.787 49 L HN 0.342 nan 8.230 nan 0.000 0.859 50 G N 3.769 112.593 108.800 0.041 0.000 2.789 50 G HA2 0.310 4.269 3.960 -0.002 0.000 0.207 50 G HA3 0.310 4.269 3.960 -0.002 0.000 0.207 50 G C 0.599 175.511 174.900 0.021 0.000 1.153 50 G CA 0.751 45.868 45.100 0.030 0.000 0.847 50 G HN 0.752 nan 8.290 nan 0.000 0.615 51 S N -0.139 115.569 115.700 0.014 0.000 2.448 51 S HA 0.436 4.904 4.470 -0.002 0.000 0.271 51 S C -0.340 174.259 174.600 -0.003 0.000 1.145 51 S CA -0.545 57.658 58.200 0.005 0.000 1.022 51 S CB 0.582 63.783 63.200 0.002 0.000 1.202 51 S HN 0.200 nan 8.310 nan 0.000 0.479 52 N N 1.183 119.876 118.700 -0.011 0.000 2.727 52 N HA 0.334 5.072 4.740 -0.002 0.000 0.252 52 N C -1.470 174.028 175.510 -0.021 0.000 1.283 52 N CA -0.180 52.855 53.050 -0.025 0.000 0.782 52 N CB 0.153 38.621 38.487 -0.032 0.000 1.199 52 N HN 0.247 nan 8.380 nan 0.000 0.520 53 L N 0.848 122.062 121.223 -0.016 0.000 2.558 53 L HA -0.052 4.287 4.340 -0.002 0.000 0.301 53 L C 0.984 177.845 176.870 -0.014 0.000 1.267 53 L CA 1.062 55.896 54.840 -0.011 0.000 0.854 53 L CB 0.256 42.312 42.059 -0.006 0.000 1.103 53 L HN 0.299 nan 8.230 nan 0.000 0.522 54 S N 2.228 117.921 115.700 -0.011 0.000 2.503 54 S HA 0.781 5.250 4.470 -0.002 0.000 0.301 54 S C -1.113 173.483 174.600 -0.007 0.000 1.087 54 S CA -0.691 57.502 58.200 -0.010 0.000 1.042 54 S CB 1.069 64.263 63.200 -0.009 0.000 1.043 54 S HN 0.456 nan 8.310 nan 0.000 0.489 55 L N 3.781 125.001 121.223 -0.006 0.000 2.401 55 L HA 0.894 5.232 4.340 -0.002 0.000 0.266 55 L C -0.983 175.887 176.870 0.000 0.000 0.991 55 L CA 0.112 54.950 54.840 -0.002 0.000 0.818 55 L CB 1.959 44.018 42.059 -0.000 0.000 1.321 55 L HN 0.822 nan 8.230 nan 0.000 0.413 56 S N 3.408 119.109 115.700 0.002 0.000 2.596 56 S HA 0.739 5.208 4.470 -0.002 0.000 0.270 56 S C -1.024 173.583 174.600 0.012 0.000 1.155 56 S CA -0.805 57.399 58.200 0.008 0.000 0.827 56 S CB 1.442 64.647 63.200 0.008 0.000 1.130 56 S HN 0.724 nan 8.310 nan 0.000 0.467 57 M N 2.156 121.768 119.600 0.021 0.000 2.205 57 M HA 0.810 5.288 4.480 -0.002 0.000 0.344 57 M C -0.689 175.641 176.300 0.049 0.000 1.085 57 M CA -0.510 54.809 55.300 0.030 0.000 1.001 57 M CB 0.859 33.477 32.600 0.029 0.000 1.626 57 M HN 1.048 nan 8.290 nan 0.000 0.442 58 A N 5.326 128.186 122.820 0.067 0.000 2.380 58 A HA 1.009 5.327 4.320 -0.002 0.000 0.315 58 A C -1.051 176.652 177.584 0.199 0.000 1.101 58 A CA -0.825 51.289 52.037 0.128 0.000 0.771 58 A CB 1.251 20.309 19.000 0.097 0.000 1.287 58 A HN 0.869 nan 8.150 nan 0.000 0.436 59 R N 0.768 121.432 120.500 0.274 0.000 2.668 59 R HA 0.451 4.790 4.340 -0.002 0.000 0.272 59 R C -0.806 175.492 176.300 -0.003 0.000 1.019 59 R CA -0.983 55.236 56.100 0.198 0.000 0.894 59 R CB 1.537 31.876 30.300 0.064 0.000 1.228 59 R HN 0.671 nan 8.270 nan 0.000 0.460 60 R N 1.359 121.669 120.500 -0.316 0.000 2.640 60 R HA -0.019 4.319 4.340 -0.002 0.000 0.270 60 R C -0.003 175.994 176.300 -0.505 0.000 1.024 60 R CA 0.006 55.532 56.100 -0.958 0.000 1.085 60 R CB 0.302 30.274 30.300 -0.545 0.000 0.963 60 R HN 0.510 nan 8.270 nan 0.000 0.426 61 N N 3.524 121.917 118.700 -0.512 0.000 3.083 61 N HA 0.063 4.802 4.740 -0.002 0.000 0.260 61 N C 0.225 175.621 175.510 -0.189 0.000 1.163 61 N CA -0.022 52.879 53.050 -0.249 0.000 1.060 61 N CB -0.005 38.374 38.487 -0.181 0.000 1.345 61 N HN 0.494 nan 8.380 nan 0.000 0.515 62 L N 0.864 121.993 121.223 -0.157 0.000 2.645 62 L HA 0.206 4.545 4.340 -0.002 0.000 0.234 62 L C 0.326 177.154 176.870 -0.071 0.000 1.165 62 L CA 0.186 54.961 54.840 -0.107 0.000 0.944 62 L CB -0.163 41.840 42.059 -0.092 0.000 1.149 62 L HN 0.472 nan 8.230 nan 0.000 0.446 63 D N -4.047 116.314 120.400 -0.066 0.000 2.510 63 D HA 0.064 4.702 4.640 -0.002 0.000 0.234 63 D C 0.554 176.830 176.300 -0.040 0.000 1.178 63 D CA -0.117 53.856 54.000 -0.045 0.000 0.816 63 D CB 0.562 41.339 40.800 -0.038 0.000 1.143 63 D HN -0.044 nan 8.370 nan 0.000 0.526 64 S N -0.299 115.372 115.700 -0.048 0.000 2.569 64 S HA 0.595 5.064 4.470 -0.002 0.000 0.280 64 S C -0.150 174.426 174.600 -0.041 0.000 1.111 64 S CA -0.887 57.290 58.200 -0.038 0.000 0.887 64 S CB 1.303 64.483 63.200 -0.034 0.000 1.095 64 S HN 0.324 nan 8.310 nan 0.000 0.476 65 L N 1.649 122.855 121.223 -0.028 0.000 2.803 65 L HA 0.543 4.881 4.340 -0.002 0.000 0.246 65 L C 1.710 178.572 176.870 -0.013 0.000 1.100 65 L CA -0.081 54.745 54.840 -0.023 0.000 0.919 65 L CB -0.364 41.685 42.059 -0.018 0.000 1.285 65 L HN 0.653 nan 8.230 nan 0.000 0.522 66 E N 2.405 122.598 120.200 -0.011 0.000 2.230 66 E HA 0.138 4.486 4.350 -0.002 0.000 0.192 66 E C 1.065 177.663 176.600 -0.003 0.000 0.987 66 E CA 0.635 57.032 56.400 -0.005 0.000 0.841 66 E CB -0.230 29.468 29.700 -0.004 0.000 0.783 66 E HN 0.480 nan 8.360 nan 0.000 0.481 67 A N 1.961 124.775 122.820 -0.009 0.000 2.409 67 A HA 0.161 4.479 4.320 -0.002 0.000 0.246 67 A C 0.325 177.908 177.584 -0.001 0.000 1.099 67 A CA -0.336 51.697 52.037 -0.007 0.000 0.789 67 A CB 0.031 19.021 19.000 -0.017 0.000 1.053 67 A HN 0.136 nan 8.150 nan 0.000 0.503 68 R N 0.089 120.595 120.500 0.011 0.000 2.583 68 R HA 0.090 4.428 4.340 -0.002 0.000 0.274 68 R C 1.561 177.883 176.300 0.037 0.000 0.998 68 R CA 0.396 56.517 56.100 0.035 0.000 1.081 68 R CB 0.222 30.552 30.300 0.049 0.000 0.940 68 R HN 0.846 nan 8.270 nan 0.000 0.413 69 A N 4.469 127.338 122.820 0.081 0.000 1.903 69 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 69 A C 0.329 177.943 177.584 0.050 0.000 1.191 69 A CA 1.450 53.551 52.037 0.107 0.000 0.638 69 A CB -0.156 18.989 19.000 0.242 0.000 0.823 69 A HN 0.534 nan 8.150 nan 0.000 0.451 70 F N -1.959 117.991 119.950 0.001 0.000 2.565 70 F HA 0.383 4.909 4.527 -0.002 0.000 0.313 70 F C 0.105 175.905 175.800 0.001 0.000 1.091 70 F CA -0.801 57.200 58.000 0.001 0.000 0.915 70 F CB 1.758 40.759 39.000 0.001 0.000 1.208 70 F HN 0.133 nan 8.300 nan 0.000 0.453 71 Q N 2.308 122.200 119.800 0.153 0.000 2.324 71 Q HA 0.172 4.511 4.340 -0.002 0.000 0.257 71 Q C -0.473 175.590 176.000 0.104 0.000 1.080 71 Q CA -0.044 55.814 55.803 0.091 0.000 0.907 71 Q CB 0.801 29.565 28.738 0.043 0.000 1.274 71 Q HN 0.607 nan 8.270 nan 0.000 0.434 72 S N 3.574 119.322 115.700 0.080 0.000 2.410 72 S HA 0.296 4.765 4.470 -0.002 0.000 0.304 72 S C -0.735 173.887 174.600 0.038 0.000 1.095 72 S CA -0.463 57.772 58.200 0.058 0.000 1.089 72 S CB 0.600 63.827 63.200 0.045 0.000 0.968 72 S HN 0.548 nan 8.310 nan 0.000 0.480 73 T N 7.707 122.282 114.554 0.034 0.000 2.947 73 T HA 0.371 4.719 4.350 -0.002 0.000 0.337 73 T C -2.686 172.025 174.700 0.018 0.000 1.139 73 T CA -1.259 60.855 62.100 0.024 0.000 0.992 73 T CB 1.012 69.894 68.868 0.024 0.000 1.043 73 T HN 0.397 nan 8.240 nan 0.000 0.498 74 P HA 0.057 nan 4.420 nan 0.000 0.264 74 P C -0.471 176.833 177.300 0.007 0.000 1.173 74 P CA 0.168 63.272 63.100 0.008 0.000 0.761 74 P CB 0.374 32.077 31.700 0.005 0.000 0.794 75 I N 2.653 123.226 120.570 0.005 0.000 2.354 75 I HA 0.175 4.344 4.170 -0.002 0.000 0.292 75 I C 0.333 176.450 176.117 0.000 0.000 0.989 75 I CA -1.031 60.271 61.300 0.005 0.000 1.188 75 I CB 1.744 39.748 38.000 0.007 0.000 1.342 75 I HN 0.070 nan 8.210 nan 0.000 0.457 76 V N 8.724 128.638 119.914 0.000 0.000 2.397 76 V HA 0.144 4.263 4.120 -0.002 0.000 0.262 76 V C 0.027 176.119 176.094 -0.004 0.000 1.047 76 V CA -0.025 62.273 62.300 -0.003 0.000 1.003 76 V CB 0.863 32.684 31.823 -0.002 0.000 1.037 76 V HN 0.449 nan 8.190 nan 0.000 0.480 77 V N 7.041 126.949 119.914 -0.009 0.000 2.385 77 V HA 0.277 4.396 4.120 -0.002 0.000 0.269 77 V C 0.575 176.661 176.094 -0.014 0.000 1.043 77 V CA -0.331 61.963 62.300 -0.009 0.000 0.906 77 V CB 1.213 33.028 31.823 -0.014 0.000 0.995 77 V HN 0.947 nan 8.190 nan 0.000 0.467 78 Q N 4.828 124.624 119.800 -0.007 0.000 2.242 78 Q HA 0.325 4.664 4.340 -0.002 0.000 0.246 78 Q C 0.458 176.456 176.000 -0.003 0.000 0.883 78 Q CA -0.196 55.603 55.803 -0.007 0.000 0.984 78 Q CB -0.186 28.550 28.738 -0.002 0.000 1.096 78 Q HN 0.829 nan 8.270 nan 0.000 0.452 79 M N -1.499 118.097 119.600 -0.006 0.000 2.235 79 M HA 0.115 4.594 4.480 -0.002 0.000 0.316 79 M C -0.242 176.074 176.300 0.027 0.000 1.035 79 M CA 0.669 55.975 55.300 0.009 0.000 1.084 79 M CB 0.252 32.851 32.600 -0.001 0.000 1.529 79 M HN -0.078 nan 8.290 nan 0.000 0.440 80 T N 1.497 116.084 114.554 0.056 0.000 2.855 80 T HA 0.398 4.747 4.350 -0.002 0.000 0.281 80 T C -0.251 174.539 174.700 0.149 0.000 1.007 80 T CA -0.980 61.162 62.100 0.070 0.000 1.009 80 T CB 1.557 70.439 68.868 0.023 0.000 0.983 80 T HN 0.540 nan 8.240 nan 0.000 0.455 81 K N 2.962 123.470 120.400 0.179 0.000 2.144 81 K HA 0.458 4.777 4.320 -0.002 0.000 0.270 81 K C -0.943 175.635 176.600 -0.037 0.000 1.005 81 K CA -0.514 55.848 56.287 0.125 0.000 0.932 81 K CB 0.587 33.200 32.500 0.188 0.000 1.021 81 K HN 0.570 nan 8.250 nan 0.000 0.462 82 L N 2.514 123.655 121.223 -0.137 0.000 2.334 82 L HA 0.430 4.768 4.340 -0.002 0.000 0.273 82 L C 0.827 177.644 176.870 -0.089 0.000 1.013 82 L CA -0.529 54.249 54.840 -0.102 0.000 0.816 82 L CB 1.875 43.861 42.059 -0.120 0.000 1.278 82 L HN 0.820 nan 8.230 nan 0.000 0.431 83 A N 0.965 123.749 122.820 -0.059 0.000 1.944 83 A HA 0.122 4.441 4.320 -0.002 0.000 0.209 83 A C 0.862 178.422 177.584 -0.041 0.000 1.328 83 A CA 0.468 52.479 52.037 -0.044 0.000 0.693 83 A CB 0.291 19.273 19.000 -0.029 0.000 0.994 83 A HN 0.573 nan 8.150 nan 0.000 0.485 84 T N -1.059 113.472 114.554 -0.038 0.000 2.794 84 T HA 0.376 4.725 4.350 -0.002 0.000 0.280 84 T C 0.739 175.417 174.700 -0.037 0.000 0.987 84 T CA 0.394 62.476 62.100 -0.030 0.000 0.993 84 T CB 1.214 70.069 68.868 -0.021 0.000 0.939 84 T HN 0.154 nan 8.240 nan 0.000 0.449 85 T N 2.939 117.477 114.554 -0.027 0.000 3.077 85 T HA -0.047 4.301 4.350 -0.002 0.000 0.269 85 T C 1.463 176.155 174.700 -0.014 0.000 1.146 85 T CA 1.405 63.492 62.100 -0.023 0.000 1.091 85 T CB -0.214 68.658 68.868 0.006 0.000 0.892 85 T HN 0.801 nan 8.240 nan 0.000 0.533 86 E N 0.175 120.368 120.200 -0.012 0.000 2.347 86 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 86 E C 1.739 178.330 176.600 -0.015 0.000 1.008 86 E CA 0.659 57.057 56.400 -0.004 0.000 0.852 86 E CB 0.126 29.824 29.700 -0.003 0.000 0.783 86 E HN 0.637 nan 8.360 nan 0.000 0.505 87 E N 0.019 120.198 120.200 -0.035 0.000 2.358 87 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 87 E C 0.421 176.979 176.600 -0.070 0.000 1.010 87 E CA 0.033 56.404 56.400 -0.047 0.000 0.856 87 E CB 0.210 29.876 29.700 -0.057 0.000 0.795 87 E HN 0.272 nan 8.360 nan 0.000 0.504 88 L N 2.171 123.338 121.223 -0.094 0.000 2.475 88 L HA 0.207 4.545 4.340 -0.002 0.000 0.253 88 L C -1.724 175.130 176.870 -0.028 0.000 1.198 88 L CA -1.751 52.992 54.840 -0.161 0.000 0.814 88 L CB -0.204 41.684 42.059 -0.285 0.000 1.134 88 L HN -0.019 nan 8.230 nan 0.000 0.478 89 P HA 0.201 nan 4.420 nan 0.000 0.285 89 P C -0.583 176.909 177.300 0.319 0.000 1.269 89 P CA -0.529 62.666 63.100 0.159 0.000 0.844 89 P CB 1.482 33.283 31.700 0.169 0.000 1.094 90 D N 0.015 120.534 120.400 0.199 0.000 2.092 90 D HA -0.114 4.525 4.640 -0.002 0.000 0.193 90 D C 0.207 176.595 176.300 0.148 0.000 0.994 90 D CA 1.622 55.716 54.000 0.157 0.000 0.828 90 D CB 0.195 41.045 40.800 0.082 0.000 0.963 90 D HN 0.498 nan 8.370 nan 0.000 0.450 91 E N -1.010 119.284 120.200 0.156 0.000 2.176 91 E HA 0.471 4.819 4.350 -0.002 0.000 0.267 91 E C -0.960 175.794 176.600 0.257 0.000 0.893 91 E CA -0.620 55.831 56.400 0.085 0.000 0.761 91 E CB 1.695 31.476 29.700 0.135 0.000 1.133 91 E HN 0.080 nan 8.360 nan 0.000 0.409 92 F N -0.040 120.017 119.950 0.178 0.000 2.713 92 F HA 0.555 5.081 4.527 -0.002 0.000 0.311 92 F C -1.094 174.756 175.800 0.084 0.000 1.141 92 F CA -1.419 56.689 58.000 0.179 0.000 0.939 92 F CB 0.376 39.438 39.000 0.102 0.000 1.325 92 F HN 0.150 nan 8.300 nan 0.000 0.453 93 V N 0.051 120.096 119.914 0.219 0.000 2.612 93 V HA 0.893 5.012 4.120 -0.002 0.000 0.301 93 V C -1.023 175.187 176.094 0.193 0.000 1.046 93 V CA -0.924 61.400 62.300 0.039 0.000 0.946 93 V CB 1.346 33.152 31.823 -0.028 0.000 1.003 93 V HN 0.835 nan 8.190 nan 0.000 0.459 94 V N 4.500 124.471 119.914 0.096 0.000 2.407 94 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 94 V C 0.069 176.204 176.094 0.069 0.000 1.018 94 V CA -0.526 61.858 62.300 0.141 0.000 0.842 94 V CB 1.604 33.521 31.823 0.157 0.000 0.996 94 V HN 0.792 nan 8.190 nan 0.000 0.426 95 V N 4.299 124.257 119.914 0.072 0.000 2.287 95 V HA 0.073 4.192 4.120 -0.002 0.000 0.246 95 V C 0.938 177.059 176.094 0.044 0.000 1.165 95 V CA -0.003 62.325 62.300 0.045 0.000 1.088 95 V CB 0.071 31.921 31.823 0.045 0.000 1.242 95 V HN 0.957 nan 8.190 nan 0.000 0.497 96 T N 4.405 118.978 114.554 0.033 0.000 2.751 96 T HA 0.140 4.488 4.350 -0.002 0.000 0.279 96 T C 1.156 175.872 174.700 0.025 0.000 0.941 96 T CA 0.271 62.389 62.100 0.030 0.000 1.192 96 T CB 0.636 69.515 68.868 0.019 0.000 0.883 96 T HN 0.797 nan 8.240 nan 0.000 0.534 97 A N 3.886 126.725 122.820 0.032 0.000 2.558 97 A HA 0.147 4.466 4.320 -0.002 0.000 0.235 97 A C 1.081 178.676 177.584 0.019 0.000 1.677 97 A CA -0.106 51.947 52.037 0.027 0.000 1.531 97 A CB -0.787 18.234 19.000 0.036 0.000 0.841 97 A HN 0.826 nan 8.150 nan 0.000 0.631 98 K N 0.000 120.409 120.400 0.015 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 98 K CA 0.000 56.293 56.287 0.010 0.000 0.838 98 K CB 0.000 32.504 32.500 0.007 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543