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 1etw_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVNSDVLTVS TVNXXXQVTQ KPLRDSVKQA LKNYFAQXXX XDVNDLYELV DATA SEQUENCE LAEVEQPLLD MVMQYTRDNQ TRAALMMGIN RGTLRKKLKK YGMN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.007 0.000 0.893 5 R CA 0.000 56.104 56.100 0.006 0.000 0.921 5 R CB 0.000 30.303 30.300 0.006 0.000 0.687 6 V N 1.374 121.291 119.914 0.005 0.000 2.715 6 V HA 0.435 4.555 4.120 0.000 0.000 0.310 6 V C 1.066 177.162 176.094 0.003 0.000 1.054 6 V CA -0.791 61.512 62.300 0.005 0.000 0.928 6 V CB 1.892 33.717 31.823 0.003 0.000 1.007 6 V HN 0.917 nan 8.190 nan 0.000 0.437 7 N N 1.960 120.662 118.700 0.003 0.000 2.069 7 N HA -0.123 4.618 4.740 0.000 0.000 0.191 7 N C 0.701 176.210 175.510 -0.001 0.000 1.031 7 N CA 1.898 54.949 53.050 0.002 0.000 0.852 7 N CB 0.240 38.728 38.487 0.003 0.000 1.018 7 N HN 1.072 nan 8.380 nan 0.000 0.423 8 S N -1.757 113.941 115.700 -0.003 0.000 2.625 8 S HA 0.387 4.857 4.470 0.000 0.000 0.271 8 S C -1.461 173.135 174.600 -0.008 0.000 1.161 8 S CA -0.876 57.321 58.200 -0.006 0.000 0.820 8 S CB 1.821 65.016 63.200 -0.009 0.000 1.137 8 S HN 0.114 nan 8.310 nan 0.000 0.470 9 D N 0.357 120.751 120.400 -0.009 0.000 2.673 9 D HA 0.215 4.855 4.640 0.000 0.000 0.278 9 D C 1.154 177.446 176.300 -0.013 0.000 1.393 9 D CA -0.046 53.948 54.000 -0.010 0.000 0.805 9 D CB 1.002 41.798 40.800 -0.008 0.000 1.110 9 D HN 0.461 nan 8.370 nan 0.000 0.476 10 V N -1.890 118.014 119.914 -0.017 0.000 3.541 10 V HA 0.268 4.388 4.120 0.000 0.000 0.267 10 V C 0.427 176.505 176.094 -0.026 0.000 1.213 10 V CA 0.211 62.498 62.300 -0.021 0.000 1.149 10 V CB -0.429 31.380 31.823 -0.023 0.000 0.822 10 V HN 0.072 nan 8.190 nan 0.000 0.462 11 L N 3.220 124.428 121.223 -0.025 0.000 2.264 11 L HA 0.629 4.969 4.340 0.000 0.000 0.287 11 L C 0.131 176.986 176.870 -0.025 0.000 1.039 11 L CA 0.117 54.939 54.840 -0.030 0.000 0.829 11 L CB 1.278 43.318 42.059 -0.032 0.000 1.211 11 L HN 0.432 nan 8.230 nan 0.000 0.427 12 T N 0.028 114.566 114.554 -0.025 0.000 2.900 12 T HA 0.725 5.075 4.350 0.000 0.000 0.295 12 T C -0.491 174.195 174.700 -0.023 0.000 1.044 12 T CA -0.755 61.333 62.100 -0.022 0.000 0.995 12 T CB 2.217 71.074 68.868 -0.018 0.000 1.072 12 T HN 0.061 nan 8.240 nan 0.000 0.473 13 V N 2.117 122.019 119.914 -0.021 0.000 2.483 13 V HA 0.556 4.676 4.120 0.000 0.000 0.295 13 V C 0.225 176.309 176.094 -0.017 0.000 1.035 13 V CA -0.850 61.438 62.300 -0.022 0.000 0.896 13 V CB 1.903 33.711 31.823 -0.024 0.000 0.986 13 V HN 1.088 nan 8.190 nan 0.000 0.447 14 S N 3.010 118.700 115.700 -0.016 0.000 2.430 14 S HA 0.527 4.997 4.470 0.000 0.000 0.289 14 S C 0.236 174.829 174.600 -0.013 0.000 1.143 14 S CA -0.534 57.659 58.200 -0.013 0.000 1.067 14 S CB 0.804 63.997 63.200 -0.012 0.000 0.964 14 S HN 0.972 nan 8.310 nan 0.000 0.485 15 T N -0.100 114.447 114.554 -0.011 0.000 2.809 15 T HA 0.532 4.882 4.350 0.000 0.000 0.284 15 T C -0.405 174.290 174.700 -0.008 0.000 0.992 15 T CA -0.770 61.323 62.100 -0.010 0.000 0.957 15 T CB 1.249 70.110 68.868 -0.011 0.000 0.942 15 T HN 0.354 nan 8.240 nan 0.000 0.439 16 V N 5.405 125.314 119.914 -0.008 0.000 2.432 16 V HA 0.486 4.606 4.120 0.000 0.000 0.275 16 V C 0.193 176.284 176.094 -0.006 0.000 1.043 16 V CA -0.598 61.699 62.300 -0.006 0.000 0.925 16 V CB 0.111 31.931 31.823 -0.006 0.000 0.985 16 V HN 1.093 nan 8.190 nan 0.000 0.466 22 V N 2.343 122.254 119.914 -0.004 0.000 2.364 22 V HA 0.663 4.783 4.120 0.000 0.000 0.272 22 V C -0.436 175.655 176.094 -0.005 0.000 1.036 22 V CA -0.041 62.256 62.300 -0.005 0.000 0.880 22 V CB 1.213 33.033 31.823 -0.005 0.000 0.991 22 V HN 0.325 nan 8.190 nan 0.000 0.460 23 T N 4.914 119.464 114.554 -0.006 0.000 2.841 23 T HA 0.402 4.752 4.350 0.000 0.000 0.283 23 T C -0.578 174.118 174.700 -0.008 0.000 1.000 23 T CA -0.591 61.506 62.100 -0.006 0.000 0.977 23 T CB 1.539 70.404 68.868 -0.006 0.000 0.979 23 T HN 0.566 nan 8.240 nan 0.000 0.446 24 Q N 3.086 122.881 119.800 -0.008 0.000 2.303 24 Q HA 0.388 4.728 4.340 0.000 0.000 0.257 24 Q C -0.271 175.724 176.000 -0.010 0.000 0.941 24 Q CA -0.449 55.348 55.803 -0.010 0.000 0.931 24 Q CB 1.821 30.553 28.738 -0.010 0.000 1.215 24 Q HN 0.686 nan 8.270 nan 0.000 0.437 25 K N 1.000 121.393 120.400 -0.012 0.000 2.375 25 K HA 0.695 5.015 4.320 0.000 0.000 0.249 25 K C -2.866 173.726 176.600 -0.014 0.000 0.942 25 K CA -2.246 54.034 56.287 -0.011 0.000 0.806 25 K CB 1.625 34.118 32.500 -0.011 0.000 1.227 25 K HN 0.062 nan 8.250 nan 0.000 0.430 26 P HA -0.125 nan 4.420 nan 0.000 0.263 26 P C 0.511 177.801 177.300 -0.018 0.000 1.175 26 P CA -0.278 62.813 63.100 -0.014 0.000 0.761 26 P CB 0.363 32.057 31.700 -0.010 0.000 0.794 27 L N 5.632 126.842 121.223 -0.021 0.000 2.127 27 L HA -0.198 4.143 4.340 0.000 0.000 0.211 27 L C 2.308 179.162 176.870 -0.027 0.000 1.089 27 L CA 1.720 56.544 54.840 -0.027 0.000 0.757 27 L CB -0.827 41.213 42.059 -0.031 0.000 0.899 27 L HN 0.329 nan 8.230 nan 0.000 0.434 28 R N -1.223 119.265 120.500 -0.020 0.000 2.127 28 R HA -0.177 4.163 4.340 0.000 0.000 0.238 28 R C 1.500 177.790 176.300 -0.018 0.000 1.134 28 R CA 1.671 57.761 56.100 -0.017 0.000 0.975 28 R CB -1.078 29.217 30.300 -0.008 0.000 0.865 28 R HN 0.329 nan 8.270 nan 0.000 0.447 29 D N 0.879 121.269 120.400 -0.017 0.000 2.144 29 D HA -0.065 4.575 4.640 0.000 0.000 0.200 29 D C 1.859 178.145 176.300 -0.024 0.000 0.978 29 D CA 1.462 55.452 54.000 -0.016 0.000 0.833 29 D CB -0.101 40.692 40.800 -0.012 0.000 0.961 29 D HN 0.244 nan 8.370 nan 0.000 0.470 30 S N -0.105 115.577 115.700 -0.029 0.000 2.383 30 S HA -0.079 4.391 4.470 0.000 0.000 0.227 30 S C 2.326 176.896 174.600 -0.049 0.000 1.026 30 S CA 0.414 58.591 58.200 -0.037 0.000 0.981 30 S CB -0.088 63.089 63.200 -0.038 0.000 0.818 30 S HN 0.085 nan 8.310 nan 0.000 0.472 31 V N 2.213 122.097 119.914 -0.051 0.000 2.261 31 V HA -0.213 3.907 4.120 0.000 0.000 0.246 31 V C 2.360 178.410 176.094 -0.073 0.000 1.047 31 V CA 1.633 63.894 62.300 -0.065 0.000 1.015 31 V CB -0.587 31.205 31.823 -0.052 0.000 0.642 31 V HN 0.415 nan 8.190 nan 0.000 0.446 32 K N -0.505 119.866 120.400 -0.048 0.000 2.044 32 K HA -0.274 4.046 4.320 0.000 0.000 0.210 32 K C 2.364 178.927 176.600 -0.062 0.000 1.049 32 K CA 1.845 58.106 56.287 -0.043 0.000 0.927 32 K CB -0.265 32.227 32.500 -0.013 0.000 0.713 32 K HN 0.350 nan 8.250 nan 0.000 0.443 33 Q N 0.113 119.884 119.800 -0.049 0.000 2.050 33 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 33 Q C 2.007 177.966 176.000 -0.068 0.000 0.980 33 Q CA 1.889 57.665 55.803 -0.045 0.000 0.840 33 Q CB -0.561 28.159 28.738 -0.031 0.000 0.898 33 Q HN 0.365 nan 8.270 nan 0.000 0.424 34 A N 0.154 122.926 122.820 -0.081 0.000 1.883 34 A HA -0.172 4.148 4.320 0.000 0.000 0.217 34 A C 2.136 179.633 177.584 -0.144 0.000 1.186 34 A CA 1.419 53.400 52.037 -0.093 0.000 0.624 34 A CB -0.811 18.128 19.000 -0.102 0.000 0.822 34 A HN 0.367 nan 8.150 nan 0.000 0.444 35 L N -0.831 120.252 121.223 -0.233 0.000 2.046 35 L HA -0.192 4.148 4.340 0.000 0.000 0.208 35 L C 2.643 179.135 176.870 -0.631 0.000 1.077 35 L CA 1.902 56.447 54.840 -0.492 0.000 0.747 35 L CB -0.424 41.336 42.059 -0.499 0.000 0.896 35 L HN 0.475 nan 8.230 nan 0.000 0.432 36 K N 0.459 120.683 120.400 -0.293 0.000 2.063 36 K HA -0.254 4.066 4.320 0.000 0.000 0.208 36 K C 1.957 178.532 176.600 -0.041 0.000 1.048 36 K CA 1.973 58.198 56.287 -0.103 0.000 0.928 36 K CB -0.058 32.434 32.500 -0.013 0.000 0.713 36 K HN 0.142 nan 8.250 nan 0.000 0.442 37 N N -0.334 118.339 118.700 -0.044 0.000 2.188 37 N HA -0.196 4.544 4.740 0.000 0.000 0.184 37 N C 1.661 177.190 175.510 0.032 0.000 1.018 37 N CA 1.133 54.185 53.050 0.003 0.000 0.858 37 N CB -0.253 38.236 38.487 0.004 0.000 0.989 37 N HN 0.284 nan 8.380 nan 0.000 0.426 38 Y N 0.050 120.268 120.300 -0.137 0.000 2.145 38 Y HA -0.146 4.404 4.550 0.000 0.000 0.286 38 Y C 1.534 177.473 175.900 0.065 0.000 1.145 38 Y CA 1.577 59.623 58.100 -0.089 0.000 1.148 38 Y CB -0.563 37.784 38.460 -0.189 0.000 0.981 38 Y HN 0.006 nan 8.280 nan 0.000 0.507 39 F N 0.287 120.234 119.950 -0.005 0.000 2.216 39 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 39 F C 2.434 178.169 175.800 -0.109 0.000 1.085 39 F CA 0.602 58.548 58.000 -0.090 0.000 1.326 39 F CB -1.651 37.357 39.000 0.013 0.000 1.027 39 F HN 0.133 nan 8.300 nan 0.000 0.497 40 A N 0.604 123.493 122.820 0.115 0.000 2.176 40 A HA 0.137 4.457 4.320 0.000 0.000 0.214 40 A C 0.580 178.160 177.584 -0.007 0.000 1.327 40 A CA 0.450 52.516 52.037 0.048 0.000 1.015 40 A CB -1.288 17.736 19.000 0.040 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.500 47 V N 2.728 122.686 119.914 0.073 0.000 2.532 47 V HA 0.430 4.550 4.120 0.000 0.000 0.295 47 V C 0.811 176.970 176.094 0.109 0.000 1.041 47 V CA -0.565 61.818 62.300 0.138 0.000 0.926 47 V CB 1.731 33.710 31.823 0.260 0.000 0.992 47 V HN 0.623 nan 8.190 nan 0.000 0.457 48 N N 0.892 119.655 118.700 0.106 0.000 2.116 48 N HA 0.077 4.817 4.740 0.000 0.000 0.230 48 N C -0.122 175.440 175.510 0.088 0.000 1.326 48 N CA -0.082 53.017 53.050 0.082 0.000 0.867 48 N CB 0.397 38.919 38.487 0.058 0.000 1.174 48 N HN 0.680 nan 8.380 nan 0.000 0.506 49 D N -0.454 120.008 120.400 0.104 0.000 2.785 49 D HA 0.075 4.715 4.640 0.000 0.000 0.324 49 D C 0.862 177.219 176.300 0.094 0.000 1.523 49 D CA -0.487 53.570 54.000 0.096 0.000 0.789 49 D CB -0.408 40.436 40.800 0.073 0.000 1.171 49 D HN 0.051 nan 8.370 nan 0.000 0.447 50 L N 0.212 121.508 121.223 0.122 0.000 2.079 50 L HA -0.078 4.262 4.340 0.000 0.000 0.210 50 L C 1.886 178.800 176.870 0.073 0.000 1.081 50 L CA 1.596 56.489 54.840 0.089 0.000 0.752 50 L CB -0.802 41.361 42.059 0.173 0.000 0.896 50 L HN 0.217 nan 8.230 nan 0.000 0.433 51 Y N 0.421 120.734 120.300 0.021 0.000 2.114 51 Y HA -0.269 4.282 4.550 0.000 0.000 0.284 51 Y C 2.645 178.549 175.900 0.006 0.000 1.143 51 Y CA 2.153 60.261 58.100 0.013 0.000 1.135 51 Y CB -0.261 38.211 38.460 0.021 0.000 0.980 51 Y HN 0.393 nan 8.280 nan 0.000 0.499 52 E N 0.274 120.489 120.200 0.024 0.000 2.110 52 E HA -0.214 4.136 4.350 0.000 0.000 0.193 52 E C 2.076 178.620 176.600 -0.094 0.000 0.988 52 E CA 1.408 57.781 56.400 -0.046 0.000 0.804 52 E CB -0.741 28.988 29.700 0.049 0.000 0.745 52 E HN 0.483 nan 8.360 nan 0.000 0.458 53 L N -0.342 120.834 121.223 -0.078 0.000 1.970 53 L HA -0.167 4.173 4.340 0.000 0.000 0.212 53 L C 2.370 179.143 176.870 -0.162 0.000 1.071 53 L CA 1.702 56.476 54.840 -0.111 0.000 0.751 53 L CB -0.706 41.264 42.059 -0.149 0.000 0.889 53 L HN 0.136 nan 8.230 nan 0.000 0.432 54 V N -0.684 119.107 119.914 -0.205 0.000 2.343 54 V HA -0.262 3.858 4.120 0.000 0.000 0.247 54 V C 2.442 178.392 176.094 -0.240 0.000 1.051 54 V CA 1.654 63.823 62.300 -0.218 0.000 1.036 54 V CB -0.598 31.105 31.823 -0.200 0.000 0.654 54 V HN 0.518 nan 8.190 nan 0.000 0.451 55 L N 0.926 121.941 121.223 -0.347 0.000 2.012 55 L HA -0.133 4.207 4.340 0.000 0.000 0.210 55 L C 2.451 179.245 176.870 -0.128 0.000 1.073 55 L CA 2.455 57.109 54.840 -0.311 0.000 0.748 55 L CB -0.856 40.930 42.059 -0.455 0.000 0.891 55 L HN 0.226 nan 8.230 nan 0.000 0.431 56 A N -1.125 121.657 122.820 -0.063 0.000 1.933 56 A HA -0.176 4.144 4.320 0.000 0.000 0.218 56 A C 2.170 179.662 177.584 -0.153 0.000 1.175 56 A CA 1.618 53.668 52.037 0.021 0.000 0.628 56 A CB -0.584 18.481 19.000 0.108 0.000 0.814 56 A HN 0.518 nan 8.150 nan 0.000 0.444 57 E N -0.370 119.746 120.200 -0.140 0.000 2.268 57 E HA -0.055 4.295 4.350 0.000 0.000 0.195 57 E C 1.927 178.430 176.600 -0.161 0.000 0.995 57 E CA 1.026 57.336 56.400 -0.150 0.000 0.836 57 E CB -0.021 29.598 29.700 -0.137 0.000 0.763 57 E HN 0.444 nan 8.360 nan 0.000 0.491 58 V N 0.264 120.081 119.914 -0.162 0.000 2.788 58 V HA -0.046 4.074 4.120 0.000 0.000 0.241 58 V C 2.014 178.017 176.094 -0.153 0.000 1.083 58 V CA 0.689 62.905 62.300 -0.140 0.000 1.103 58 V CB -0.104 31.648 31.823 -0.119 0.000 0.800 58 V HN 0.109 nan 8.190 nan 0.000 0.476 59 E N 0.232 120.327 120.200 -0.174 0.000 2.072 59 E HA -0.238 4.112 4.350 0.000 0.000 0.191 59 E C 2.283 178.700 176.600 -0.305 0.000 0.985 59 E CA 1.309 57.607 56.400 -0.169 0.000 0.801 59 E CB -0.079 29.600 29.700 -0.035 0.000 0.750 59 E HN 0.645 nan 8.360 nan 0.000 0.452 60 Q N 0.216 119.685 119.800 -0.551 0.000 2.030 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 60 Q C -0.584 175.265 176.000 -0.251 0.000 0.986 60 Q CA 1.694 57.179 55.803 -0.531 0.000 0.843 60 Q CB -1.025 27.371 28.738 -0.570 0.000 0.904 60 Q HN 0.339 nan 8.270 nan 0.000 0.420 61 P HA -0.157 nan 4.420 nan 0.000 0.219 61 P C 1.531 178.774 177.300 -0.094 0.000 1.150 61 P CA 0.973 64.001 63.100 -0.121 0.000 0.814 61 P CB -0.030 31.607 31.700 -0.106 0.000 0.787 62 L N -0.195 120.967 121.223 -0.101 0.000 1.994 62 L HA -0.118 4.223 4.340 0.000 0.000 0.208 62 L C 2.539 179.379 176.870 -0.050 0.000 1.071 62 L CA 1.730 56.527 54.840 -0.071 0.000 0.745 62 L CB -1.625 40.394 42.059 -0.066 0.000 0.892 62 L HN -0.199 nan 8.230 nan 0.000 0.431 63 L N -0.293 120.897 121.223 -0.056 0.000 2.017 63 L HA -0.229 4.111 4.340 0.000 0.000 0.208 63 L C 2.379 179.241 176.870 -0.013 0.000 1.073 63 L CA 1.747 56.575 54.840 -0.020 0.000 0.745 63 L CB -0.809 41.246 42.059 -0.006 0.000 0.894 63 L HN 0.414 nan 8.230 nan 0.000 0.432 64 D N -0.412 119.967 120.400 -0.035 0.000 2.104 64 D HA -0.229 4.411 4.640 0.000 0.000 0.194 64 D C 2.257 178.557 176.300 -0.000 0.000 0.994 64 D CA 1.440 55.428 54.000 -0.019 0.000 0.830 64 D CB 0.124 40.902 40.800 -0.037 0.000 0.959 64 D HN 0.040 nan 8.370 nan 0.000 0.452 65 M N 0.042 119.636 119.600 -0.010 0.000 2.132 65 M HA -0.083 4.397 4.480 0.000 0.000 0.263 65 M C 2.351 178.678 176.300 0.045 0.000 1.065 65 M CA 0.720 56.025 55.300 0.008 0.000 1.122 65 M CB -0.837 31.749 32.600 -0.023 0.000 1.365 65 M HN 0.054 nan 8.290 nan 0.000 0.411 66 V N 0.038 119.968 119.914 0.027 0.000 2.358 66 V HA -0.246 3.874 4.120 0.000 0.000 0.246 66 V C 2.657 178.814 176.094 0.105 0.000 1.047 66 V CA 1.237 63.575 62.300 0.064 0.000 1.035 66 V CB -0.601 31.239 31.823 0.028 0.000 0.658 66 V HN 0.375 nan 8.190 nan 0.000 0.452 67 M N -0.334 119.304 119.600 0.063 0.000 2.117 67 M HA -0.198 4.282 4.480 0.000 0.000 0.262 67 M C 2.288 178.622 176.300 0.058 0.000 1.065 67 M CA 1.864 57.197 55.300 0.054 0.000 1.114 67 M CB -1.148 31.473 32.600 0.035 0.000 1.361 67 M HN 0.439 nan 8.290 nan 0.000 0.408 68 Q N -0.279 119.558 119.800 0.063 0.000 2.084 68 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 68 Q C 1.963 178.007 176.000 0.074 0.000 0.978 68 Q CA 1.749 57.585 55.803 0.055 0.000 0.844 68 Q CB -0.623 28.146 28.738 0.052 0.000 0.898 68 Q HN 0.513 nan 8.270 nan 0.000 0.426 69 Y N 0.526 120.822 120.300 -0.008 0.000 2.181 69 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 69 Y C 1.922 177.819 175.900 -0.004 0.000 1.146 69 Y CA 2.139 60.235 58.100 -0.007 0.000 1.164 69 Y CB -0.326 38.129 38.460 -0.007 0.000 0.982 69 Y HN 0.333 nan 8.280 nan 0.000 0.515 70 T N -1.893 112.698 114.554 0.062 0.000 3.219 70 T HA 0.158 4.508 4.350 0.000 0.000 0.249 70 T C 0.489 175.167 174.700 -0.038 0.000 1.099 70 T CA 0.016 62.107 62.100 -0.014 0.000 0.988 70 T CB -0.474 68.434 68.868 0.066 0.000 0.999 70 T HN 0.392 nan 8.240 nan 0.000 0.550 71 R N 1.666 122.141 120.500 -0.042 0.000 3.416 71 R HA -0.169 4.171 4.340 0.000 0.000 0.263 71 R C -0.524 175.769 176.300 -0.012 0.000 1.053 71 R CA 0.614 56.694 56.100 -0.033 0.000 0.705 71 R CB -2.399 27.868 30.300 -0.054 0.000 1.124 71 R HN 0.503 nan 8.270 nan 0.000 0.444 72 D N -2.092 118.311 120.400 0.005 0.000 3.028 72 D HA -0.201 4.439 4.640 0.000 0.000 0.207 72 D C 0.029 176.335 176.300 0.011 0.000 1.100 72 D CA 1.663 55.670 54.000 0.011 0.000 0.995 72 D CB -1.164 39.640 40.800 0.006 0.000 1.108 72 D HN 0.664 nan 8.370 nan 0.000 0.421 73 N N 1.177 119.882 118.700 0.009 0.000 2.400 73 N HA 0.055 4.795 4.740 0.000 0.000 0.267 73 N C 1.462 176.984 175.510 0.019 0.000 1.208 73 N CA 0.159 53.214 53.050 0.009 0.000 0.951 73 N CB 0.407 38.897 38.487 0.004 0.000 1.227 73 N HN 0.121 nan 8.380 nan 0.000 0.488 74 Q N 1.360 121.171 119.800 0.018 0.000 2.181 74 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 74 Q C 1.164 177.177 176.000 0.022 0.000 0.980 74 Q CA 1.654 57.470 55.803 0.021 0.000 0.862 74 Q CB 0.059 28.808 28.738 0.018 0.000 0.905 74 Q HN 0.693 nan 8.270 nan 0.000 0.429 75 T N 0.402 114.968 114.554 0.019 0.000 2.770 75 T HA -0.058 4.292 4.350 0.000 0.000 0.263 75 T C 1.739 176.454 174.700 0.024 0.000 1.039 75 T CA 0.668 62.779 62.100 0.018 0.000 1.142 75 T CB -0.034 68.842 68.868 0.014 0.000 0.868 75 T HN 0.215 nan 8.240 nan 0.000 0.435 76 R N 1.030 121.545 120.500 0.026 0.000 2.096 76 R HA 0.058 4.398 4.340 0.000 0.000 0.235 76 R C 2.730 179.061 176.300 0.051 0.000 1.127 76 R CA 1.236 57.358 56.100 0.036 0.000 0.968 76 R CB -0.575 29.746 30.300 0.034 0.000 0.861 76 R HN 0.378 nan 8.270 nan 0.000 0.440 77 A N 1.277 124.126 122.820 0.049 0.000 1.898 77 A HA -0.075 4.245 4.320 0.000 0.000 0.216 77 A C 2.393 180.001 177.584 0.040 0.000 1.181 77 A CA 1.647 53.716 52.037 0.054 0.000 0.620 77 A CB -0.490 18.539 19.000 0.048 0.000 0.819 77 A HN 0.362 nan 8.150 nan 0.000 0.442 78 A N -0.229 122.610 122.820 0.032 0.000 1.902 78 A HA -0.029 4.291 4.320 0.000 0.000 0.217 78 A C 2.178 179.776 177.584 0.024 0.000 1.181 78 A CA 1.495 53.548 52.037 0.026 0.000 0.623 78 A CB -0.626 18.388 19.000 0.023 0.000 0.818 78 A HN 0.463 nan 8.150 nan 0.000 0.443 79 L N -1.293 119.945 121.223 0.026 0.000 2.017 79 L HA -0.201 4.140 4.340 0.000 0.000 0.208 79 L C 2.830 179.715 176.870 0.024 0.000 1.073 79 L CA 1.886 56.740 54.840 0.024 0.000 0.745 79 L CB -0.441 41.633 42.059 0.025 0.000 0.894 79 L HN 0.584 nan 8.230 nan 0.000 0.432 80 M N -0.757 118.862 119.600 0.032 0.000 2.159 80 M HA -0.251 4.229 4.480 0.000 0.000 0.263 80 M C 2.177 178.481 176.300 0.007 0.000 1.063 80 M CA 1.853 57.168 55.300 0.025 0.000 1.110 80 M CB 0.020 32.646 32.600 0.044 0.000 1.374 80 M HN 0.201 nan 8.290 nan 0.000 0.411 81 M N -0.673 118.934 119.600 0.012 0.000 2.558 81 M HA 0.120 4.600 4.480 0.000 0.000 0.255 81 M C 1.020 177.325 176.300 0.008 0.000 1.113 81 M CA 0.891 56.194 55.300 0.006 0.000 1.097 81 M CB 0.167 32.774 32.600 0.012 0.000 1.426 81 M HN 0.621 nan 8.290 nan 0.000 0.488 82 G N 2.658 111.465 108.800 0.011 0.000 2.182 82 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 82 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 82 G C -0.031 174.878 174.900 0.014 0.000 1.042 82 G CA 0.437 45.544 45.100 0.011 0.000 0.775 82 G HN 0.612 nan 8.290 nan 0.000 0.501 83 I N -2.956 117.624 120.570 0.016 0.000 2.934 83 I HA 0.753 4.923 4.170 0.000 0.000 0.306 83 I C -0.063 176.064 176.117 0.017 0.000 1.110 83 I CA -1.604 59.707 61.300 0.018 0.000 1.019 83 I CB 1.812 39.825 38.000 0.022 0.000 1.227 83 I HN 0.091 nan 8.210 nan 0.000 0.434 84 N N 2.320 121.030 118.700 0.016 0.000 2.445 84 N HA 0.264 5.004 4.740 0.000 0.000 0.264 84 N C 0.588 176.107 175.510 0.016 0.000 1.227 84 N CA -0.653 52.406 53.050 0.015 0.000 0.963 84 N CB 0.741 39.236 38.487 0.012 0.000 1.188 84 N HN 0.663 nan 8.380 nan 0.000 0.491 85 R N 0.215 120.723 120.500 0.015 0.000 2.117 85 R HA -0.113 4.227 4.340 0.000 0.000 0.243 85 R C 1.766 178.075 176.300 0.014 0.000 1.143 85 R CA 1.857 57.966 56.100 0.015 0.000 0.968 85 R CB -1.144 29.163 30.300 0.013 0.000 0.863 85 R HN 0.874 nan 8.270 nan 0.000 0.444 86 G N -0.570 108.237 108.800 0.012 0.000 2.421 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 86 G C 1.398 176.305 174.900 0.011 0.000 1.171 86 G CA 1.279 46.385 45.100 0.010 0.000 0.775 86 G HN 0.324 nan 8.290 nan 0.000 0.543 87 T N 1.168 115.731 114.554 0.014 0.000 2.720 87 T HA -0.155 4.195 4.350 0.000 0.000 0.268 87 T C 2.261 176.975 174.700 0.024 0.000 1.037 87 T CA 1.284 63.394 62.100 0.017 0.000 1.144 87 T CB -0.259 68.621 68.868 0.020 0.000 0.864 87 T HN 0.149 nan 8.240 nan 0.000 0.444 88 L N 1.049 122.288 121.223 0.026 0.000 2.046 88 L HA -0.023 4.317 4.340 0.000 0.000 0.208 88 L C 2.473 179.364 176.870 0.033 0.000 1.077 88 L CA 1.714 56.575 54.840 0.034 0.000 0.747 88 L CB -0.379 41.699 42.059 0.031 0.000 0.896 88 L HN 0.052 nan 8.230 nan 0.000 0.432 89 R N -0.081 120.433 120.500 0.023 0.000 2.081 89 R HA -0.182 4.158 4.340 0.000 0.000 0.235 89 R C 2.257 178.563 176.300 0.011 0.000 1.131 89 R CA 1.879 57.990 56.100 0.018 0.000 0.960 89 R CB -0.309 29.997 30.300 0.012 0.000 0.856 89 R HN 0.568 nan 8.270 nan 0.000 0.436 90 K N 0.599 121.001 120.400 0.003 0.000 2.155 90 K HA -0.089 4.232 4.320 0.000 0.000 0.203 90 K C 1.635 178.216 176.600 -0.031 0.000 1.052 90 K CA 1.174 57.451 56.287 -0.016 0.000 0.948 90 K CB 0.004 32.492 32.500 -0.018 0.000 0.728 90 K HN 0.013 nan 8.250 nan 0.000 0.448 91 K N 1.019 121.422 120.400 0.006 0.000 2.057 91 K HA -0.000 4.320 4.320 0.000 0.000 0.206 91 K C 2.181 178.838 176.600 0.095 0.000 1.050 91 K CA 1.192 57.502 56.287 0.038 0.000 0.935 91 K CB -0.186 32.383 32.500 0.116 0.000 0.715 91 K HN 0.129 nan 8.250 nan 0.000 0.439 92 L N 1.144 122.422 121.223 0.091 0.000 2.046 92 L HA -0.199 4.142 4.340 0.000 0.000 0.208 92 L C 2.618 179.529 176.870 0.069 0.000 1.077 92 L CA 1.315 56.219 54.840 0.108 0.000 0.747 92 L CB -0.336 41.762 42.059 0.065 0.000 0.896 92 L HN 0.172 nan 8.230 nan 0.000 0.432 93 K N 0.826 121.233 120.400 0.011 0.000 2.097 93 K HA -0.231 4.089 4.320 0.000 0.000 0.205 93 K C 2.226 178.784 176.600 -0.070 0.000 1.050 93 K CA 1.313 57.590 56.287 -0.016 0.000 0.938 93 K CB 0.012 32.497 32.500 -0.024 0.000 0.718 93 K HN 0.078 nan 8.250 nan 0.000 0.442 94 K N -0.178 120.121 120.400 -0.169 0.000 2.074 94 K HA -0.198 4.122 4.320 0.000 0.000 0.209 94 K C 0.773 177.139 176.600 -0.389 0.000 1.048 94 K CA 1.676 57.749 56.287 -0.358 0.000 0.926 94 K CB -0.121 32.005 32.500 -0.623 0.000 0.713 94 K HN 0.234 nan 8.250 nan 0.000 0.444 95 Y N 0.009 120.305 120.300 -0.007 0.000 2.532 95 Y HA 0.283 4.833 4.550 0.000 0.000 0.283 95 Y C 0.991 176.888 175.900 -0.007 0.000 1.181 95 Y CA -0.011 58.083 58.100 -0.009 0.000 1.256 95 Y CB 0.461 38.913 38.460 -0.013 0.000 1.112 95 Y HN 0.288 nan 8.280 nan 0.000 0.521 96 G N 0.856 109.704 108.800 0.079 0.000 2.305 96 G HA2 -0.346 3.614 3.960 0.000 0.000 0.287 96 G HA3 -0.346 3.614 3.960 0.000 0.000 0.287 96 G C 0.709 175.647 174.900 0.064 0.000 1.036 96 G CA 0.818 45.950 45.100 0.054 0.000 0.887 96 G HN 0.499 nan 8.290 nan 0.000 0.505 97 M N -0.436 119.213 119.600 0.081 0.000 2.382 97 M HA 0.124 4.604 4.480 0.000 0.000 0.247 97 M C 1.489 177.816 176.300 0.045 0.000 1.104 97 M CA 0.462 55.801 55.300 0.067 0.000 1.030 97 M CB 0.014 32.667 32.600 0.088 0.000 1.424 97 M HN 0.578 nan 8.290 nan 0.000 0.486 98 N N 0.000 118.723 118.700 0.038 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.065 53.050 0.026 0.000 0.885 98 N CB 0.000 38.498 38.487 0.018 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667