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 1ibm_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 0.771 119.466 118.700 -0.008 0.000 4.145 9 N HA -0.151 4.589 4.740 0.000 0.000 0.312 9 N C -1.878 173.629 175.510 -0.004 0.000 2.209 9 N CA 0.402 53.448 53.050 -0.007 0.000 2.838 9 N CB -0.035 38.449 38.487 -0.005 0.000 0.342 9 N HN 0.364 nan 8.380 nan 0.000 0.637 10 L N 2.902 124.123 121.223 -0.003 0.000 2.534 10 L HA 0.230 4.570 4.340 0.000 0.000 0.259 10 L C 1.219 178.092 176.870 0.004 0.000 1.108 10 L CA -0.036 54.805 54.840 0.001 0.000 0.905 10 L CB 0.778 42.838 42.059 0.002 0.000 1.138 10 L HN 0.622 nan 8.230 nan 0.000 0.475 11 S N 2.283 117.986 115.700 0.005 0.000 2.448 11 S HA -0.175 4.295 4.470 0.000 0.000 0.247 11 S C 1.401 176.009 174.600 0.013 0.000 1.033 11 S CA 1.561 59.765 58.200 0.008 0.000 1.003 11 S CB -0.128 63.076 63.200 0.007 0.000 0.786 11 S HN 0.742 nan 8.310 nan 0.000 0.495 12 A N 0.845 123.673 122.820 0.014 0.000 3.033 12 A HA 0.398 4.718 4.320 0.000 0.000 0.250 12 A C 0.828 178.429 177.584 0.028 0.000 1.633 12 A CA -0.216 51.833 52.037 0.020 0.000 1.290 12 A CB -0.655 18.355 19.000 0.016 0.000 1.048 12 A HN 0.414 nan 8.150 nan 0.000 0.648 13 L N -2.410 118.832 121.223 0.032 0.000 3.039 13 L HA 0.361 4.701 4.340 0.000 0.000 0.269 13 L C 1.514 178.429 176.870 0.075 0.000 1.169 13 L CA 0.571 55.439 54.840 0.047 0.000 0.986 13 L CB -0.705 41.360 42.059 0.010 0.000 1.377 13 L HN 0.324 nan 8.230 nan 0.000 0.575 14 K N 0.646 121.077 120.400 0.051 0.000 2.152 14 K HA -0.130 4.190 4.320 0.000 0.000 0.206 14 K C 2.001 178.636 176.600 0.058 0.000 1.048 14 K CA 0.939 57.255 56.287 0.048 0.000 0.933 14 K CB 0.017 32.535 32.500 0.029 0.000 0.721 14 K HN 0.170 nan 8.250 nan 0.000 0.447 15 R N 0.586 121.120 120.500 0.057 0.000 2.096 15 R HA -0.184 4.156 4.340 0.000 0.000 0.240 15 R C 2.335 178.666 176.300 0.052 0.000 1.139 15 R CA 1.611 57.738 56.100 0.045 0.000 0.952 15 R CB -1.184 29.142 30.300 0.043 0.000 0.854 15 R HN 0.544 nan 8.270 nan 0.000 0.436 16 H N 1.087 120.158 119.070 0.003 0.000 2.253 16 H HA -0.094 4.462 4.556 0.000 0.000 0.296 16 H C 2.038 177.367 175.328 0.002 0.000 1.074 16 H CA 2.105 58.154 56.048 0.003 0.000 1.263 16 H CB 0.092 29.855 29.762 0.002 0.000 1.363 16 H HN 0.103 nan 8.280 nan 0.000 0.489 17 R N 0.087 120.684 120.500 0.161 0.000 2.159 17 R HA -0.249 4.091 4.340 0.000 0.000 0.252 17 R C 2.645 178.952 176.300 0.013 0.000 1.144 17 R CA 2.417 58.570 56.100 0.087 0.000 0.961 17 R CB -0.261 30.080 30.300 0.067 0.000 0.877 17 R HN 0.632 nan 8.270 nan 0.000 0.444 18 Q N -0.180 119.620 119.800 0.000 0.000 2.020 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 18 Q C 2.365 178.335 176.000 -0.050 0.000 0.974 18 Q CA 1.638 57.430 55.803 -0.017 0.000 0.829 18 Q CB -0.226 28.509 28.738 -0.007 0.000 0.894 18 Q HN 0.417 nan 8.270 nan 0.000 0.433 19 S N 1.708 117.356 115.700 -0.086 0.000 2.378 19 S HA -0.251 4.219 4.470 0.000 0.000 0.229 19 S C 2.039 176.563 174.600 -0.126 0.000 1.052 19 S CA 1.429 59.557 58.200 -0.121 0.000 1.084 19 S CB -0.960 62.119 63.200 -0.201 0.000 0.950 19 S HN 0.307 nan 8.310 nan 0.000 0.440 20 L N 1.400 122.523 121.223 -0.166 0.000 1.971 20 L HA -0.220 4.120 4.340 0.000 0.000 0.215 20 L C 2.951 179.789 176.870 -0.054 0.000 1.072 20 L CA 2.258 57.033 54.840 -0.108 0.000 0.758 20 L CB -0.680 41.335 42.059 -0.072 0.000 0.889 20 L HN 0.389 nan 8.230 nan 0.000 0.433 21 K N -0.150 120.228 120.400 -0.037 0.000 2.001 21 K HA -0.233 4.087 4.320 0.000 0.000 0.214 21 K C 2.189 178.774 176.600 -0.025 0.000 1.050 21 K CA 1.779 58.053 56.287 -0.022 0.000 0.934 21 K CB -0.320 32.172 32.500 -0.013 0.000 0.718 21 K HN 0.233 nan 8.250 nan 0.000 0.443 22 R N 0.619 121.102 120.500 -0.030 0.000 2.103 22 R HA -0.178 4.162 4.340 0.000 0.000 0.242 22 R C 2.502 178.784 176.300 -0.030 0.000 1.142 22 R CA 1.737 57.821 56.100 -0.027 0.000 0.960 22 R CB -0.361 29.924 30.300 -0.026 0.000 0.858 22 R HN 0.241 nan 8.270 nan 0.000 0.439 23 R N 0.907 121.383 120.500 -0.040 0.000 2.094 23 R HA -0.197 4.143 4.340 0.000 0.000 0.239 23 R C 2.044 178.328 176.300 -0.027 0.000 1.137 23 R CA 1.823 57.901 56.100 -0.037 0.000 0.943 23 R CB -0.448 29.823 30.300 -0.049 0.000 0.850 23 R HN 0.195 nan 8.270 nan 0.000 0.433 24 L N 1.093 122.301 121.223 -0.025 0.000 2.465 24 L HA -0.006 4.334 4.340 0.000 0.000 0.224 24 L C 2.176 179.036 176.870 -0.017 0.000 1.145 24 L CA 1.554 56.383 54.840 -0.018 0.000 0.834 24 L CB -0.444 41.607 42.059 -0.014 0.000 0.944 24 L HN 0.175 nan 8.230 nan 0.000 0.451 25 R N -1.156 119.333 120.500 -0.019 0.000 2.161 25 R HA 0.017 4.357 4.340 0.000 0.000 0.213 25 R C 1.802 178.089 176.300 -0.022 0.000 1.055 25 R CA 0.883 56.972 56.100 -0.019 0.000 0.996 25 R CB 0.091 30.379 30.300 -0.019 0.000 0.901 25 R HN 0.452 nan 8.270 nan 0.000 0.456 26 N N 0.576 119.262 118.700 -0.024 0.000 2.278 26 N HA -0.139 4.601 4.740 0.000 0.000 0.181 26 N C 1.315 176.811 175.510 -0.023 0.000 1.023 26 N CA 0.738 53.771 53.050 -0.027 0.000 0.862 26 N CB -0.233 38.237 38.487 -0.029 0.000 1.003 26 N HN 0.138 nan 8.380 nan 0.000 0.431 27 K N 1.340 121.728 120.400 -0.020 0.000 2.148 27 K HA -0.249 4.071 4.320 0.000 0.000 0.213 27 K C 1.868 178.459 176.600 -0.015 0.000 1.050 27 K CA 1.855 58.132 56.287 -0.016 0.000 0.932 27 K CB -0.074 32.417 32.500 -0.015 0.000 0.717 27 K HN 0.153 nan 8.250 nan 0.000 0.462 28 A N 0.790 123.601 122.820 -0.015 0.000 1.832 28 A HA -0.136 4.184 4.320 0.000 0.000 0.214 28 A C 1.960 179.535 177.584 -0.016 0.000 1.204 28 A CA 1.779 53.808 52.037 -0.014 0.000 0.606 28 A CB -0.558 18.434 19.000 -0.013 0.000 0.849 28 A HN 0.301 nan 8.150 nan 0.000 0.445 29 K N 0.341 120.729 120.400 -0.019 0.000 2.097 29 K HA -0.225 4.095 4.320 0.000 0.000 0.214 29 K C 2.054 178.641 176.600 -0.021 0.000 1.052 29 K CA 2.283 58.556 56.287 -0.023 0.000 0.932 29 K CB -0.161 32.320 32.500 -0.031 0.000 0.716 29 K HN 0.463 nan 8.250 nan 0.000 0.455 30 K N -0.149 120.238 120.400 -0.020 0.000 2.057 30 K HA -0.065 4.255 4.320 0.000 0.000 0.207 30 K C 2.347 178.939 176.600 -0.013 0.000 1.049 30 K CA 1.447 57.723 56.287 -0.017 0.000 0.931 30 K CB -0.217 32.273 32.500 -0.016 0.000 0.714 30 K HN 0.055 nan 8.250 nan 0.000 0.440 31 S N 1.247 116.940 115.700 -0.012 0.000 2.359 31 S HA -0.203 4.267 4.470 0.000 0.000 0.223 31 S C 2.196 176.791 174.600 -0.009 0.000 1.039 31 S CA 1.526 59.720 58.200 -0.009 0.000 1.042 31 S CB -0.325 62.870 63.200 -0.009 0.000 0.915 31 S HN 0.476 nan 8.310 nan 0.000 0.439 32 A N 1.135 123.949 122.820 -0.010 0.000 1.940 32 A HA -0.082 4.238 4.320 0.000 0.000 0.219 32 A C 2.070 179.648 177.584 -0.009 0.000 1.176 32 A CA 1.225 53.257 52.037 -0.009 0.000 0.631 32 A CB -0.718 18.276 19.000 -0.010 0.000 0.814 32 A HN 0.491 nan 8.150 nan 0.000 0.446 33 I N -0.548 120.015 120.570 -0.011 0.000 2.099 33 I HA -0.326 3.844 4.170 0.000 0.000 0.239 33 I C 2.542 178.654 176.117 -0.008 0.000 1.066 33 I CA 1.970 63.264 61.300 -0.011 0.000 1.324 33 I CB -0.366 37.626 38.000 -0.013 0.000 1.037 33 I HN 0.353 nan 8.210 nan 0.000 0.401 34 K N 0.458 120.854 120.400 -0.008 0.000 1.977 34 K HA -0.215 4.105 4.320 0.000 0.000 0.218 34 K C 1.999 178.596 176.600 -0.005 0.000 1.051 34 K CA 2.612 58.895 56.287 -0.006 0.000 0.953 34 K CB -0.891 31.605 32.500 -0.006 0.000 0.727 34 K HN 0.462 nan 8.250 nan 0.000 0.445 35 T N 1.305 115.856 114.554 -0.005 0.000 2.653 35 T HA -0.251 4.099 4.350 0.000 0.000 0.267 35 T C 1.922 176.619 174.700 -0.005 0.000 1.037 35 T CA 1.599 63.696 62.100 -0.005 0.000 1.159 35 T CB -0.670 68.195 68.868 -0.005 0.000 0.859 35 T HN 0.101 nan 8.240 nan 0.000 0.449 36 L N 0.585 121.805 121.223 -0.005 0.000 2.027 36 L HA -0.086 4.254 4.340 0.000 0.000 0.206 36 L C 3.173 180.041 176.870 -0.004 0.000 1.074 36 L CA 1.519 56.356 54.840 -0.005 0.000 0.745 36 L CB -0.738 41.317 42.059 -0.006 0.000 0.898 36 L HN 0.355 nan 8.230 nan 0.000 0.433 37 S N 0.212 115.909 115.700 -0.005 0.000 2.359 37 S HA -0.245 4.225 4.470 0.000 0.000 0.222 37 S C 1.821 176.419 174.600 -0.003 0.000 1.038 37 S CA 1.598 59.795 58.200 -0.004 0.000 1.051 37 S CB -0.235 62.963 63.200 -0.004 0.000 0.944 37 S HN 0.357 nan 8.310 nan 0.000 0.433 38 K N 1.300 121.698 120.400 -0.003 0.000 2.015 38 K HA -0.175 4.145 4.320 0.000 0.000 0.216 38 K C 2.232 178.831 176.600 -0.002 0.000 1.052 38 K CA 1.182 57.467 56.287 -0.003 0.000 0.937 38 K CB -0.297 32.202 32.500 -0.003 0.000 0.719 38 K HN 0.050 nan 8.250 nan 0.000 0.446 39 K N 0.686 121.084 120.400 -0.003 0.000 2.090 39 K HA -0.279 4.041 4.320 0.000 0.000 0.218 39 K C 2.144 178.742 176.600 -0.002 0.000 1.055 39 K CA 2.157 58.442 56.287 -0.003 0.000 0.941 39 K CB -0.556 31.942 32.500 -0.003 0.000 0.722 39 K HN 0.290 nan 8.250 nan 0.000 0.458 40 A N 0.995 123.813 122.820 -0.002 0.000 1.845 40 A HA -0.137 4.183 4.320 0.000 0.000 0.215 40 A C 2.369 179.952 177.584 -0.002 0.000 1.195 40 A CA 1.780 53.816 52.037 -0.002 0.000 0.616 40 A CB -0.706 18.293 19.000 -0.002 0.000 0.832 40 A HN 0.348 nan 8.150 nan 0.000 0.443 41 I N -0.519 120.050 120.570 -0.002 0.000 2.236 41 I HA -0.333 3.837 4.170 0.000 0.000 0.249 41 I C 2.819 178.935 176.117 -0.001 0.000 1.102 41 I CA 1.567 62.866 61.300 -0.002 0.000 1.365 41 I CB -0.388 37.612 38.000 -0.002 0.000 1.051 41 I HN 0.420 nan 8.210 nan 0.000 0.420 42 Q N 1.147 120.946 119.800 -0.001 0.000 1.916 42 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 42 Q C 2.414 178.413 176.000 -0.001 0.000 0.983 42 Q CA 1.702 57.504 55.803 -0.001 0.000 0.846 42 Q CB -0.613 28.124 28.738 -0.001 0.000 0.909 42 Q HN 0.464 nan 8.270 nan 0.000 0.427 43 L N 0.558 121.781 121.223 -0.001 0.000 2.010 43 L HA -0.326 4.014 4.340 0.000 0.000 0.219 43 L C 2.549 179.419 176.870 -0.001 0.000 1.077 43 L CA 1.707 56.546 54.840 -0.001 0.000 0.773 43 L CB -1.055 41.003 42.059 -0.001 0.000 0.892 43 L HN 0.269 nan 8.230 nan 0.000 0.436 44 A N -0.652 122.167 122.820 -0.001 0.000 1.896 44 A HA -0.352 3.968 4.320 0.000 0.000 0.220 44 A C 2.299 179.883 177.584 -0.001 0.000 1.206 44 A CA 2.418 54.455 52.037 -0.001 0.000 0.647 44 A CB -0.835 18.164 19.000 -0.001 0.000 0.828 44 A HN 0.561 nan 8.150 nan 0.000 0.455 45 Q N -0.058 119.741 119.800 -0.001 0.000 2.030 45 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 45 Q C 1.759 177.759 176.000 -0.001 0.000 0.986 45 Q CA 2.228 58.031 55.803 -0.001 0.000 0.843 45 Q CB -0.395 28.342 28.738 -0.001 0.000 0.904 45 Q HN 0.814 nan 8.270 nan 0.000 0.420 46 E N -0.928 119.272 120.200 -0.001 0.000 2.455 46 E HA -0.086 4.264 4.350 0.000 0.000 0.202 46 E C 0.927 177.526 176.600 -0.001 0.000 1.045 46 E CA 0.430 56.830 56.400 -0.001 0.000 0.872 46 E CB -0.240 29.459 29.700 -0.001 0.000 0.792 46 E HN 0.685 nan 8.360 nan 0.000 0.542 47 G N 1.830 110.630 108.800 -0.001 0.000 2.159 47 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 47 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 47 G C 0.071 174.971 174.900 -0.001 0.000 0.977 47 G CA 0.019 45.119 45.100 -0.001 0.000 0.652 47 G HN 0.203 nan 8.290 nan 0.000 0.531 48 K N 0.990 121.390 120.400 -0.001 0.000 2.167 48 K HA 0.545 4.865 4.320 0.000 0.000 0.275 48 K C 1.798 178.397 176.600 -0.001 0.000 1.103 48 K CA 0.152 56.439 56.287 -0.001 0.000 0.963 48 K CB 0.686 33.186 32.500 -0.001 0.000 1.243 48 K HN 0.379 nan 8.250 nan 0.000 0.407 49 A N 3.913 126.733 122.820 -0.001 0.000 1.849 49 A HA -0.263 4.057 4.320 0.000 0.000 0.217 49 A C 1.872 179.456 177.584 -0.001 0.000 1.202 49 A CA 1.542 53.579 52.037 -0.001 0.000 0.629 49 A CB -0.245 18.754 19.000 -0.001 0.000 0.834 49 A HN 0.769 nan 8.150 nan 0.000 0.447 50 E N -0.305 119.894 120.200 -0.001 0.000 2.007 50 E HA -0.252 4.098 4.350 0.000 0.000 0.203 50 E C 1.996 178.596 176.600 -0.001 0.000 1.020 50 E CA 1.545 57.944 56.400 -0.001 0.000 0.845 50 E CB -0.431 29.269 29.700 -0.001 0.000 0.779 50 E HN 0.889 nan 8.360 nan 0.000 0.466 51 E N 0.738 120.938 120.200 -0.001 0.000 2.396 51 E HA -0.155 4.195 4.350 0.000 0.000 0.200 51 E C 1.782 178.382 176.600 -0.001 0.000 1.023 51 E CA 0.835 57.234 56.400 -0.001 0.000 0.857 51 E CB -0.089 29.610 29.700 -0.001 0.000 0.775 51 E HN 0.201 nan 8.360 nan 0.000 0.525 52 A N 1.525 124.344 122.820 -0.001 0.000 1.850 52 A HA 0.003 4.323 4.320 0.000 0.000 0.212 52 A C 2.139 179.722 177.584 -0.001 0.000 1.208 52 A CA 0.635 52.671 52.037 -0.001 0.000 0.609 52 A CB -0.476 18.523 19.000 -0.001 0.000 0.860 52 A HN 0.169 nan 8.150 nan 0.000 0.448 53 L N 0.045 121.267 121.223 -0.001 0.000 2.083 53 L HA -0.118 4.222 4.340 0.000 0.000 0.209 53 L C 2.402 179.272 176.870 -0.002 0.000 1.083 53 L CA 2.068 56.907 54.840 -0.001 0.000 0.752 53 L CB -0.474 41.584 42.059 -0.001 0.000 0.899 53 L HN 0.452 nan 8.230 nan 0.000 0.433 54 K N 0.170 120.569 120.400 -0.002 0.000 2.059 54 K HA -0.233 4.087 4.320 0.000 0.000 0.212 54 K C 2.078 178.677 176.600 -0.002 0.000 1.050 54 K CA 1.829 58.115 56.287 -0.002 0.000 0.927 54 K CB -0.197 32.302 32.500 -0.002 0.000 0.714 54 K HN 0.242 nan 8.250 nan 0.000 0.447 55 I N 0.395 120.964 120.570 -0.002 0.000 2.406 55 I HA -0.223 3.947 4.170 0.000 0.000 0.249 55 I C 2.522 178.637 176.117 -0.003 0.000 1.122 55 I CA 0.612 61.911 61.300 -0.003 0.000 1.431 55 I CB -0.174 37.825 38.000 -0.003 0.000 1.087 55 I HN 0.427 nan 8.210 nan 0.000 0.424 56 M N 1.163 120.761 119.600 -0.002 0.000 2.073 56 M HA -0.311 4.169 4.480 0.000 0.000 0.258 56 M C 2.387 178.685 176.300 -0.003 0.000 1.070 56 M CA 2.096 57.394 55.300 -0.003 0.000 1.103 56 M CB -0.395 32.204 32.600 -0.002 0.000 1.321 56 M HN 0.112 nan 8.290 nan 0.000 0.405 57 R N 0.026 120.525 120.500 -0.002 0.000 2.170 57 R HA -0.167 4.173 4.340 0.000 0.000 0.242 57 R C 2.240 178.538 176.300 -0.003 0.000 1.145 57 R CA 1.709 57.807 56.100 -0.003 0.000 0.984 57 R CB -0.287 30.012 30.300 -0.002 0.000 0.869 57 R HN 0.496 nan 8.270 nan 0.000 0.455 58 K N 0.112 120.510 120.400 -0.004 0.000 1.991 58 K HA -0.006 4.314 4.320 0.000 0.000 0.207 58 K C 2.265 178.862 176.600 -0.006 0.000 1.045 58 K CA 1.079 57.363 56.287 -0.005 0.000 0.937 58 K CB -0.223 32.275 32.500 -0.005 0.000 0.720 58 K HN 0.135 nan 8.250 nan 0.000 0.438 59 A N 1.867 124.684 122.820 -0.005 0.000 1.940 59 A HA -0.332 3.988 4.320 0.000 0.000 0.221 59 A C 2.059 179.639 177.584 -0.007 0.000 1.190 59 A CA 2.291 54.325 52.037 -0.006 0.000 0.647 59 A CB -0.772 18.225 19.000 -0.005 0.000 0.821 59 A HN 0.531 nan 8.150 nan 0.000 0.457 60 E N -0.348 119.848 120.200 -0.005 0.000 2.035 60 E HA -0.258 4.092 4.350 0.000 0.000 0.204 60 E C 2.205 178.801 176.600 -0.006 0.000 1.025 60 E CA 1.948 58.345 56.400 -0.005 0.000 0.835 60 E CB -0.388 29.310 29.700 -0.003 0.000 0.764 60 E HN 0.561 nan 8.360 nan 0.000 0.457 61 S N -0.041 115.655 115.700 -0.006 0.000 2.404 61 S HA -0.231 4.239 4.470 0.000 0.000 0.230 61 S C 2.047 176.640 174.600 -0.011 0.000 1.046 61 S CA 1.752 59.947 58.200 -0.007 0.000 1.135 61 S CB -0.659 62.537 63.200 -0.007 0.000 1.056 61 S HN 0.405 nan 8.310 nan 0.000 0.426 62 L N 1.151 122.368 121.223 -0.011 0.000 2.058 62 L HA -0.231 4.109 4.340 0.000 0.000 0.226 62 L C 2.463 179.321 176.870 -0.019 0.000 1.089 62 L CA 2.345 57.176 54.840 -0.015 0.000 0.799 62 L CB -1.468 40.583 42.059 -0.013 0.000 0.900 62 L HN 0.510 nan 8.230 nan 0.000 0.442 63 I N -0.629 119.931 120.570 -0.016 0.000 2.072 63 I HA -0.331 3.839 4.170 0.000 0.000 0.235 63 I C 2.352 178.456 176.117 -0.022 0.000 1.058 63 I CA 1.509 62.798 61.300 -0.018 0.000 1.320 63 I CB -0.606 37.387 38.000 -0.012 0.000 1.047 63 I HN 0.289 nan 8.210 nan 0.000 0.397 64 D N 1.129 121.520 120.400 -0.015 0.000 2.170 64 D HA -0.223 4.417 4.640 0.000 0.000 0.193 64 D C 2.175 178.462 176.300 -0.021 0.000 1.004 64 D CA 1.599 55.591 54.000 -0.012 0.000 0.860 64 D CB -0.118 40.679 40.800 -0.006 0.000 0.931 64 D HN 0.351 nan 8.370 nan 0.000 0.448 65 K N 0.420 120.806 120.400 -0.023 0.000 2.002 65 K HA -0.106 4.214 4.320 0.000 0.000 0.209 65 K C 2.258 178.828 176.600 -0.051 0.000 1.048 65 K CA 1.092 57.361 56.287 -0.030 0.000 0.930 65 K CB -0.209 32.277 32.500 -0.024 0.000 0.714 65 K HN 0.022 nan 8.250 nan 0.000 0.438 66 A N 1.608 124.396 122.820 -0.054 0.000 1.958 66 A HA -0.237 4.083 4.320 0.000 0.000 0.221 66 A C 2.325 179.830 177.584 -0.131 0.000 1.178 66 A CA 2.219 54.210 52.037 -0.077 0.000 0.642 66 A CB -0.775 18.189 19.000 -0.059 0.000 0.816 66 A HN 0.409 nan 8.150 nan 0.000 0.453 67 A N -1.012 121.741 122.820 -0.111 0.000 2.119 67 A HA -0.027 4.293 4.320 0.000 0.000 0.217 67 A C 1.956 179.417 177.584 -0.205 0.000 1.153 67 A CA 2.052 53.997 52.037 -0.154 0.000 0.692 67 A CB -0.324 18.652 19.000 -0.041 0.000 0.799 67 A HN 0.434 nan 8.150 nan 0.000 0.458 68 K N 0.321 120.649 120.400 -0.119 0.000 2.057 68 K HA -0.022 4.298 4.320 0.000 0.000 0.207 68 K C 1.246 177.783 176.600 -0.106 0.000 1.049 68 K CA 1.341 57.593 56.287 -0.059 0.000 0.931 68 K CB -0.708 31.774 32.500 -0.031 0.000 0.714 68 K HN 0.404 nan 8.250 nan 0.000 0.440 69 G N -1.276 107.399 108.800 -0.209 0.000 2.543 69 G HA2 0.193 4.153 3.960 0.000 0.000 0.267 69 G HA3 0.193 4.153 3.960 0.000 0.000 0.267 69 G C -0.323 174.252 174.900 -0.543 0.000 1.406 69 G CA -0.008 44.972 45.100 -0.200 0.000 1.048 69 G HN 0.239 nan 8.290 nan 0.000 0.548 70 S N -1.275 114.299 115.700 -0.210 0.000 2.667 70 S HA 0.185 4.655 4.470 0.000 0.000 0.251 70 S C 1.019 175.554 174.600 -0.108 0.000 1.075 70 S CA 0.217 58.360 58.200 -0.096 0.000 1.130 70 S CB 0.280 63.563 63.200 0.138 0.000 0.795 70 S HN 0.367 nan 8.310 nan 0.000 0.462 71 T N 1.319 115.748 114.554 -0.208 0.000 3.033 71 T HA 0.340 4.690 4.350 0.000 0.000 0.248 71 T C 1.281 175.926 174.700 -0.091 0.000 1.040 71 T CA 0.348 62.382 62.100 -0.110 0.000 1.133 71 T CB -0.045 68.764 68.868 -0.099 0.000 0.895 71 T HN 0.363 nan 8.240 nan 0.000 0.465 72 L N -1.608 119.526 121.223 -0.148 0.000 2.664 72 L HA 0.310 4.650 4.340 0.000 0.000 0.198 72 L C -0.303 176.581 176.870 0.024 0.000 1.057 72 L CA -0.167 54.638 54.840 -0.058 0.000 0.871 72 L CB 0.151 42.178 42.059 -0.054 0.000 1.364 72 L HN 0.266 nan 8.230 nan 0.000 0.483 73 H N 2.858 121.926 119.070 -0.004 0.000 3.723 73 H HA -0.159 4.397 4.556 -0.000 0.000 0.259 73 H C 0.560 175.886 175.328 -0.003 0.000 0.647 73 H CA 0.778 56.824 56.048 -0.003 0.000 0.756 73 H CB 0.065 29.825 29.762 -0.003 0.000 1.290 73 H HN 0.393 nan 8.280 nan 0.000 0.292 74 K N 2.517 123.013 120.400 0.159 0.000 1.940 74 K HA -0.436 3.884 4.320 0.000 0.000 0.138 74 K C 1.109 177.738 176.600 0.050 0.000 0.893 74 K CA 2.371 58.706 56.287 0.079 0.000 0.361 74 K CB -1.257 31.275 32.500 0.054 0.000 0.695 74 K HN 0.593 nan 8.250 nan 0.000 0.838 75 N N 2.380 121.104 118.700 0.039 0.000 2.094 75 N HA -0.128 4.612 4.740 0.000 0.000 0.191 75 N C 2.000 177.524 175.510 0.023 0.000 1.023 75 N CA 2.474 55.539 53.050 0.026 0.000 0.857 75 N CB -0.883 37.616 38.487 0.020 0.000 1.013 75 N HN 0.663 nan 8.380 nan 0.000 0.426 76 A N 1.400 124.238 122.820 0.030 0.000 1.849 76 A HA -0.103 4.217 4.320 0.000 0.000 0.217 76 A C 2.473 180.064 177.584 0.011 0.000 1.202 76 A CA 2.716 54.765 52.037 0.019 0.000 0.629 76 A CB -1.286 17.726 19.000 0.021 0.000 0.834 76 A HN 0.354 nan 8.150 nan 0.000 0.447 77 A N -0.404 122.423 122.820 0.011 0.000 1.917 77 A HA 0.039 4.359 4.320 0.000 0.000 0.219 77 A C 2.535 180.122 177.584 0.006 0.000 1.182 77 A CA 2.712 54.751 52.037 0.004 0.000 0.633 77 A CB -1.225 17.777 19.000 0.003 0.000 0.819 77 A HN 1.291 nan 8.150 nan 0.000 0.448 78 A N -0.108 122.719 122.820 0.011 0.000 1.859 78 A HA -0.249 4.071 4.320 0.000 0.000 0.217 78 A C 2.262 179.850 177.584 0.006 0.000 1.198 78 A CA 1.856 53.899 52.037 0.009 0.000 0.629 78 A CB -0.628 18.379 19.000 0.011 0.000 0.830 78 A HN 0.589 nan 8.150 nan 0.000 0.446 79 R N -1.143 119.361 120.500 0.006 0.000 2.082 79 R HA -0.152 4.188 4.340 0.000 0.000 0.234 79 R C 2.456 178.758 176.300 0.002 0.000 1.136 79 R CA 1.458 57.561 56.100 0.004 0.000 0.935 79 R CB -0.515 29.788 30.300 0.005 0.000 0.842 79 R HN 0.430 nan 8.270 nan 0.000 0.430 80 R N 1.368 121.869 120.500 0.002 0.000 2.191 80 R HA -0.234 4.106 4.340 0.000 0.000 0.248 80 R C 2.134 178.434 176.300 -0.001 0.000 1.127 80 R CA 1.896 57.995 56.100 -0.001 0.000 0.943 80 R CB -0.730 29.568 30.300 -0.003 0.000 0.891 80 R HN 0.362 nan 8.270 nan 0.000 0.439 81 K N 0.586 120.986 120.400 -0.000 0.000 1.969 81 K HA -0.137 4.183 4.320 0.000 0.000 0.216 81 K C 2.435 179.035 176.600 0.000 0.000 1.048 81 K CA 2.062 58.349 56.287 -0.000 0.000 0.948 81 K CB -0.387 32.113 32.500 0.001 0.000 0.726 81 K HN 0.321 nan 8.250 nan 0.000 0.442 82 S N 1.557 117.258 115.700 0.001 0.000 2.369 82 S HA -0.269 4.201 4.470 0.000 0.000 0.225 82 S C 2.026 176.626 174.600 0.001 0.000 1.043 82 S CA 1.530 59.730 58.200 0.001 0.000 1.074 82 S CB -0.714 62.487 63.200 0.002 0.000 0.962 82 S HN 0.236 nan 8.310 nan 0.000 0.433 83 R N 0.701 121.201 120.500 0.001 0.000 2.154 83 R HA -0.036 4.304 4.340 0.000 0.000 0.248 83 R C 2.405 178.704 176.300 -0.000 0.000 1.155 83 R CA 1.652 57.752 56.100 0.000 0.000 0.979 83 R CB -0.571 29.729 30.300 0.000 0.000 0.869 83 R HN 0.494 nan 8.270 nan 0.000 0.452 84 L N -0.079 121.143 121.223 -0.001 0.000 2.056 84 L HA -0.091 4.249 4.340 0.000 0.000 0.202 84 L C 2.283 179.153 176.870 -0.001 0.000 1.086 84 L CA 1.044 55.883 54.840 -0.001 0.000 0.758 84 L CB -0.133 41.925 42.059 -0.002 0.000 0.912 84 L HN 0.196 nan 8.230 nan 0.000 0.446 85 M N -0.557 119.043 119.600 -0.001 0.000 2.143 85 M HA -0.317 4.163 4.480 0.000 0.000 0.258 85 M C 2.285 178.585 176.300 -0.000 0.000 1.071 85 M CA 1.843 57.143 55.300 -0.000 0.000 1.088 85 M CB -0.661 31.939 32.600 -0.000 0.000 1.360 85 M HN 0.249 nan 8.290 nan 0.000 0.404 86 R N 0.984 121.484 120.500 0.000 0.000 2.148 86 R HA -0.189 4.151 4.340 0.000 0.000 0.230 86 R C 2.028 178.327 176.300 -0.000 0.000 1.120 86 R CA 2.142 58.242 56.100 0.000 0.000 0.902 86 R CB -0.188 30.112 30.300 0.000 0.000 0.839 86 R HN 0.215 nan 8.270 nan 0.000 0.431 87 K N -0.298 120.101 120.400 -0.000 0.000 1.972 87 K HA -0.210 4.110 4.320 0.000 0.000 0.227 87 K C 2.022 178.622 176.600 -0.001 0.000 1.046 87 K CA 2.326 58.613 56.287 -0.000 0.000 1.013 87 K CB -0.755 31.745 32.500 -0.001 0.000 0.741 87 K HN 0.076 nan 8.250 nan 0.000 0.446 88 V N 1.184 121.098 119.914 -0.001 0.000 2.277 88 V HA -0.413 3.707 4.120 0.000 0.000 0.261 88 V C 2.421 178.515 176.094 -0.001 0.000 1.091 88 V CA 2.566 64.865 62.300 -0.001 0.000 1.090 88 V CB -0.674 31.149 31.823 -0.001 0.000 0.704 88 V HN 0.400 nan 8.190 nan 0.000 0.455 89 R N -0.442 120.058 120.500 -0.000 0.000 2.109 89 R HA -0.230 4.110 4.340 0.000 0.000 0.227 89 R C 2.517 178.817 176.300 -0.000 0.000 1.132 89 R CA 2.375 58.475 56.100 -0.000 0.000 0.907 89 R CB -0.482 29.818 30.300 -0.000 0.000 0.825 89 R HN 0.659 nan 8.270 nan 0.000 0.432 90 Q N -0.144 119.656 119.800 -0.000 0.000 2.268 90 Q HA -0.243 4.097 4.340 0.000 0.000 0.213 90 Q C 2.054 178.054 176.000 -0.000 0.000 0.995 90 Q CA 1.974 57.777 55.803 -0.000 0.000 0.901 90 Q CB -0.274 28.464 28.738 -0.000 0.000 0.921 90 Q HN 0.344 nan 8.270 nan 0.000 0.421 91 L N -0.523 120.699 121.223 -0.000 0.000 2.209 91 L HA -0.072 4.268 4.340 0.000 0.000 0.207 91 L C 1.938 178.808 176.870 -0.000 0.000 1.094 91 L CA 0.893 55.733 54.840 -0.000 0.000 0.790 91 L CB -0.220 41.839 42.059 -0.001 0.000 0.932 91 L HN 0.145 nan 8.230 nan 0.000 0.447 92 L N -0.191 121.032 121.223 -0.000 0.000 2.549 92 L HA -0.067 4.273 4.340 0.000 0.000 0.229 92 L C 0.569 177.439 176.870 -0.000 0.000 1.158 92 L CA 0.323 55.162 54.840 -0.000 0.000 0.842 92 L CB -0.261 41.798 42.059 -0.001 0.000 0.952 92 L HN 0.216 nan 8.230 nan 0.000 0.452 93 E N 1.463 121.662 120.200 -0.000 0.000 1.932 93 E HA 0.396 4.746 4.350 0.000 0.000 0.259 93 E C 0.002 176.602 176.600 -0.000 0.000 1.099 93 E CA 0.030 56.430 56.400 -0.000 0.000 0.970 93 E CB 0.711 30.411 29.700 -0.000 0.000 1.143 93 E HN 0.177 nan 8.360 nan 0.000 0.441 94 A N 1.060 123.880 122.820 -0.000 0.000 2.188 94 A HA 0.469 4.789 4.320 0.000 0.000 0.243 94 A C 0.556 178.140 177.584 -0.000 0.000 1.509 94 A CA -0.081 51.956 52.037 -0.000 0.000 1.574 94 A CB -0.603 18.397 19.000 -0.000 0.000 1.049 94 A HN 0.580 nan 8.150 nan 0.000 0.850 95 A N -1.111 121.708 122.820 -0.000 0.000 2.952 95 A HA 0.001 4.321 4.320 0.000 0.000 0.252 95 A C 2.117 179.701 177.584 -0.000 0.000 1.323 95 A CA 2.302 54.339 52.037 -0.000 0.000 0.957 95 A CB -1.822 17.178 19.000 -0.000 0.000 1.130 95 A HN 2.432 nan 8.150 nan 0.000 0.799 96 G N -0.955 107.845 108.800 -0.000 0.000 2.586 96 G HA2 0.588 4.548 3.960 0.000 0.000 0.199 96 G HA3 0.588 4.548 3.960 0.000 0.000 0.199 96 G C 0.965 175.864 174.900 -0.000 0.000 1.614 96 G CA 2.024 47.123 45.100 -0.000 0.000 0.921 96 G HN 2.607 nan 8.290 nan 0.000 0.428 97 A N -1.235 121.585 122.820 -0.000 0.000 2.431 97 A HA 0.165 4.485 4.320 0.000 0.000 0.685 97 A C -2.529 175.055 177.584 -0.000 0.000 0.139 97 A CA 0.085 52.122 52.037 -0.000 0.000 0.034 97 A CB -1.400 17.600 19.000 -0.000 0.000 3.967 97 A HN 0.493 nan 8.150 nan 0.000 0.547 98 P HA 0.177 nan 4.420 nan 0.000 0.235 98 P C 1.328 178.628 177.300 -0.000 0.000 1.670 98 P CA 0.113 63.213 63.100 -0.000 0.000 1.017 98 P CB -0.313 31.387 31.700 -0.000 0.000 1.945 99 L N 1.097 122.319 121.223 -0.000 0.000 1.997 99 L HA -0.191 4.149 4.340 0.000 0.000 0.216 99 L C 2.455 179.325 176.870 -0.000 0.000 1.074 99 L CA 1.601 56.441 54.840 -0.000 0.000 0.763 99 L CB -0.852 41.207 42.059 -0.000 0.000 0.890 99 L HN 0.168 nan 8.230 nan 0.000 0.434 100 I N 0.737 121.306 120.570 -0.001 0.000 3.164 100 I HA -0.101 4.069 4.170 0.000 0.000 0.278 100 I C 1.407 177.524 176.117 -0.001 0.000 1.320 100 I CA 0.676 61.976 61.300 -0.001 0.000 1.422 100 I CB -0.683 37.316 38.000 -0.001 0.000 1.066 100 I HN 0.447 nan 8.210 nan 0.000 0.503 101 G N 1.547 110.347 108.800 -0.001 0.000 2.449 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.304 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.304 101 G C 0.675 175.575 174.900 -0.000 0.000 0.962 101 G CA 0.388 45.487 45.100 -0.000 0.000 0.943 101 G HN 0.692 nan 8.290 nan 0.000 0.514 102 G N -0.324 108.475 108.800 -0.001 0.000 2.529 102 G HA2 0.462 4.422 3.960 0.000 0.000 0.234 102 G HA3 0.462 4.422 3.960 0.000 0.000 0.234 102 G C 1.741 176.641 174.900 -0.001 0.000 1.527 102 G CA 0.446 45.545 45.100 -0.001 0.000 1.062 102 G HN 1.182 nan 8.290 nan 0.000 0.558 103 G N -0.497 108.302 108.800 -0.001 0.000 2.661 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 103 G C 0.937 175.837 174.900 -0.000 0.000 1.114 103 G CA 0.592 45.691 45.100 -0.001 0.000 0.751 103 G HN 0.388 nan 8.290 nan 0.000 0.609 104 L N 1.402 122.625 121.223 -0.000 0.000 2.462 104 L HA 0.149 4.489 4.340 0.000 0.000 0.272 104 L C 0.914 177.784 176.870 -0.000 0.000 1.166 104 L CA -0.350 54.490 54.840 -0.000 0.000 0.880 104 L CB 1.018 43.077 42.059 -0.000 0.000 1.142 104 L HN 0.143 nan 8.230 nan 0.000 0.473 105 S N 4.051 119.751 115.700 0.000 0.000 2.429 105 S HA 0.370 4.840 4.470 0.000 0.000 0.292 105 S C 0.752 175.352 174.600 0.000 0.000 1.183 105 S CA -0.434 57.766 58.200 0.000 0.000 1.088 105 S CB 0.253 63.453 63.200 0.000 0.000 1.018 105 S HN 0.721 nan 8.310 nan 0.000 0.511 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486