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 3ok7_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRRERLRLRR DFLLIFKEGK SLQNEYFVVL FRKNGLDYSR LGIVVKRKFG DATA SEQUENCE KATRRNKLKR WVREIFRRNK GVIPKGFDIV VIPRKKLSEE FERVDFWTVR DATA SEQUENCE EKLLNLLKRI EG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.708 174.700 0.013 0.000 1.109 6 T CA 0.000 62.107 62.100 0.012 0.000 1.349 6 T CB 0.000 68.876 68.868 0.012 0.000 0.612 7 R N 0.693 121.198 120.500 0.008 0.000 2.280 7 R HA 0.111 4.449 4.340 -0.002 0.000 0.207 7 R C 2.218 178.531 176.300 0.021 0.000 1.043 7 R CA 0.648 56.756 56.100 0.013 0.000 1.006 7 R CB 0.128 30.434 30.300 0.011 0.000 0.885 7 R HN 0.398 nan 8.270 nan 0.000 0.467 8 R N 0.359 120.863 120.500 0.007 0.000 2.153 8 R HA -0.050 4.289 4.340 -0.002 0.000 0.218 8 R C 1.891 178.214 176.300 0.039 0.000 1.072 8 R CA 0.678 56.783 56.100 0.009 0.000 0.990 8 R CB 0.094 30.360 30.300 -0.057 0.000 0.889 8 R HN 0.159 nan 8.270 nan 0.000 0.452 9 E N 1.262 121.474 120.200 0.021 0.000 2.481 9 E HA -0.040 4.308 4.350 -0.002 0.000 0.195 9 E C -0.269 176.380 176.600 0.081 0.000 1.047 9 E CA 0.140 56.593 56.400 0.088 0.000 0.867 9 E CB 0.375 30.129 29.700 0.090 0.000 0.858 9 E HN 0.153 nan 8.360 nan 0.000 0.513 10 R N 1.095 121.624 120.500 0.048 0.000 2.202 10 R HA 0.250 4.589 4.340 -0.002 0.000 0.334 10 R C -0.369 175.951 176.300 0.034 0.000 1.036 10 R CA -0.563 55.547 56.100 0.017 0.000 0.878 10 R CB 0.992 31.295 30.300 0.005 0.000 1.067 10 R HN -0.025 nan 8.270 nan 0.000 0.457 11 L N 2.879 124.115 121.223 0.021 0.000 2.312 11 L HA 0.296 4.635 4.340 -0.002 0.000 0.281 11 L C 0.164 177.049 176.870 0.024 0.000 1.070 11 L CA -0.235 54.627 54.840 0.037 0.000 0.805 11 L CB 0.994 43.078 42.059 0.042 0.000 1.174 11 L HN 0.484 nan 8.230 nan 0.000 0.434 12 R N 4.010 124.530 120.500 0.033 0.000 2.449 12 R HA 0.165 4.504 4.340 -0.002 0.000 0.296 12 R C 0.341 176.666 176.300 0.042 0.000 1.047 12 R CA 0.077 56.194 56.100 0.029 0.000 1.018 12 R CB 0.387 30.705 30.300 0.031 0.000 0.962 12 R HN 0.921 nan 8.270 nan 0.000 0.428 13 L N 4.211 125.452 121.223 0.029 0.000 2.298 13 L HA 0.089 4.428 4.340 -0.002 0.000 0.209 13 L C 2.286 179.209 176.870 0.089 0.000 1.084 13 L CA 0.394 55.267 54.840 0.054 0.000 0.816 13 L CB -0.165 41.875 42.059 -0.032 0.000 0.967 13 L HN 0.695 nan 8.230 nan 0.000 0.460 14 R N 0.203 120.732 120.500 0.048 0.000 2.117 14 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 14 R C 2.262 178.602 176.300 0.065 0.000 1.143 14 R CA 1.559 57.690 56.100 0.052 0.000 0.968 14 R CB -0.174 30.141 30.300 0.025 0.000 0.863 14 R HN 0.361 nan 8.270 nan 0.000 0.444 15 R N -0.591 119.945 120.500 0.059 0.000 2.123 15 R HA 0.020 4.359 4.340 -0.002 0.000 0.209 15 R C 1.329 177.669 176.300 0.067 0.000 1.078 15 R CA 0.809 56.940 56.100 0.052 0.000 1.028 15 R CB 0.198 30.520 30.300 0.036 0.000 0.939 15 R HN 0.138 nan 8.270 nan 0.000 0.463 16 D N 0.314 120.766 120.400 0.088 0.000 2.289 16 D HA -0.089 4.550 4.640 -0.002 0.000 0.207 16 D C 1.382 177.773 176.300 0.152 0.000 0.966 16 D CA 0.494 54.554 54.000 0.098 0.000 0.868 16 D CB -0.096 40.755 40.800 0.086 0.000 0.943 16 D HN 0.011 nan 8.370 nan 0.000 0.514 17 F N 1.847 121.812 119.950 0.026 0.000 2.095 17 F HA -0.195 4.330 4.527 -0.002 0.000 0.298 17 F C 1.983 177.821 175.800 0.065 0.000 1.104 17 F CA 0.876 58.900 58.000 0.040 0.000 1.232 17 F CB -0.481 38.525 39.000 0.010 0.000 0.987 17 F HN -0.069 nan 8.300 nan 0.000 0.475 18 L N 0.400 121.565 121.223 -0.097 0.000 2.012 18 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 18 L C 2.209 179.039 176.870 -0.066 0.000 1.073 18 L CA 1.884 56.615 54.840 -0.181 0.000 0.748 18 L CB -1.030 40.977 42.059 -0.087 0.000 0.891 18 L HN 0.267 nan 8.230 nan 0.000 0.431 19 L N -1.109 120.106 121.223 -0.013 0.000 2.046 19 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 19 L C 2.522 179.394 176.870 0.004 0.000 1.077 19 L CA 1.584 56.426 54.840 0.004 0.000 0.747 19 L CB -0.560 41.509 42.059 0.015 0.000 0.896 19 L HN 0.276 nan 8.230 nan 0.000 0.432 20 I N -1.030 119.553 120.570 0.022 0.000 2.252 20 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 20 I C 2.487 178.588 176.117 -0.026 0.000 1.102 20 I CA 1.366 62.681 61.300 0.026 0.000 1.385 20 I CB -0.315 37.747 38.000 0.104 0.000 1.064 20 I HN 0.112 nan 8.210 nan 0.000 0.414 21 F N 2.046 121.851 119.950 -0.241 0.000 2.102 21 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 21 F C 2.440 178.124 175.800 -0.193 0.000 1.105 21 F CA 1.700 59.525 58.000 -0.292 0.000 1.239 21 F CB -0.046 38.628 39.000 -0.544 0.000 0.991 21 F HN -0.159 nan 8.300 nan 0.000 0.474 22 K N 0.256 120.670 120.400 0.024 0.000 2.076 22 K HA -0.043 4.276 4.320 -0.002 0.000 0.204 22 K C 1.792 178.342 176.600 -0.084 0.000 1.051 22 K CA 1.593 57.869 56.287 -0.019 0.000 0.949 22 K CB -0.375 32.146 32.500 0.036 0.000 0.726 22 K HN 0.445 nan 8.250 nan 0.000 0.443 23 E N -0.040 120.117 120.200 -0.073 0.000 2.447 23 E HA 0.096 4.445 4.350 -0.002 0.000 0.204 23 E C 1.043 177.584 176.600 -0.098 0.000 0.977 23 E CA -0.118 56.240 56.400 -0.070 0.000 0.950 23 E CB 0.542 30.220 29.700 -0.037 0.000 0.975 23 E HN 0.154 nan 8.360 nan 0.000 0.496 24 G N 1.064 109.785 108.800 -0.132 0.000 2.525 24 G HA2 0.270 4.228 3.960 -0.002 0.000 0.287 24 G HA3 0.270 4.228 3.960 -0.002 0.000 0.287 24 G C -0.107 174.598 174.900 -0.325 0.000 1.350 24 G CA -0.442 44.542 45.100 -0.193 0.000 1.039 24 G HN -0.138 nan 8.290 nan 0.000 0.513 25 K N -1.145 118.900 120.400 -0.592 0.000 2.245 25 K HA 0.641 4.960 4.320 -0.002 0.000 0.234 25 K C -0.779 175.326 176.600 -0.825 0.000 1.021 25 K CA -0.488 55.365 56.287 -0.722 0.000 0.898 25 K CB 1.839 33.858 32.500 -0.803 0.000 1.163 25 K HN 0.423 nan 8.250 nan 0.000 0.459 26 S N 0.545 115.971 115.700 -0.456 0.000 2.546 26 S HA 0.659 5.128 4.470 -0.002 0.000 0.274 26 S C -1.625 173.028 174.600 0.088 0.000 1.121 26 S CA -0.760 57.356 58.200 -0.140 0.000 0.887 26 S CB 0.729 63.859 63.200 -0.117 0.000 1.094 26 S HN 0.452 nan 8.310 nan 0.000 0.474 27 L N 3.564 124.917 121.223 0.218 0.000 2.409 27 L HA 0.691 5.029 4.340 -0.002 0.000 0.262 27 L C -0.886 176.071 176.870 0.144 0.000 0.992 27 L CA -0.677 54.272 54.840 0.182 0.000 0.817 27 L CB 2.248 44.426 42.059 0.199 0.000 1.350 27 L HN 0.829 nan 8.230 nan 0.000 0.411 28 Q N 1.109 120.978 119.800 0.115 0.000 2.482 28 Q HA 0.602 4.941 4.340 -0.002 0.000 0.286 28 Q C -1.916 174.151 176.000 0.112 0.000 1.007 28 Q CA -1.006 54.872 55.803 0.124 0.000 0.801 28 Q CB 2.680 31.478 28.738 0.100 0.000 1.455 28 Q HN 0.666 nan 8.270 nan 0.000 0.398 29 N N -0.931 117.850 118.700 0.135 0.000 3.343 29 N HA 0.137 4.876 4.740 -0.002 0.000 0.330 29 N C 0.425 175.973 175.510 0.064 0.000 1.560 29 N CA -0.279 52.839 53.050 0.113 0.000 0.752 29 N CB 0.228 38.812 38.487 0.162 0.000 1.863 29 N HN 0.742 nan 8.380 nan 0.000 0.636 30 E N -0.629 119.571 120.200 0.001 0.000 2.204 30 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 30 E C 0.365 176.772 176.600 -0.323 0.000 0.990 30 E CA 1.565 57.853 56.400 -0.187 0.000 0.821 30 E CB -0.448 29.068 29.700 -0.307 0.000 0.750 30 E HN 0.708 nan 8.360 nan 0.000 0.477 31 Y N -0.833 119.435 120.300 -0.053 0.000 2.522 31 Y HA 0.297 4.845 4.550 -0.002 0.000 0.277 31 Y C 0.614 176.232 175.900 -0.469 0.000 1.104 31 Y CA 0.014 57.949 58.100 -0.275 0.000 1.260 31 Y CB 0.548 38.791 38.460 -0.361 0.000 1.151 31 Y HN -0.139 nan 8.280 nan 0.000 0.539 32 F N -1.551 118.506 119.950 0.178 0.000 2.613 32 F HA 0.606 5.131 4.527 -0.002 0.000 0.314 32 F C -0.807 175.047 175.800 0.090 0.000 1.075 32 F CA -1.793 56.276 58.000 0.115 0.000 0.945 32 F CB 1.514 40.577 39.000 0.104 0.000 1.310 32 F HN -0.592 nan 8.300 nan 0.000 0.467 33 V N 2.732 122.833 119.914 0.312 0.000 2.495 33 V HA 0.617 4.736 4.120 -0.002 0.000 0.298 33 V C -0.932 175.289 176.094 0.211 0.000 1.031 33 V CA -0.785 61.642 62.300 0.212 0.000 0.871 33 V CB 1.874 33.795 31.823 0.164 0.000 0.988 33 V HN 0.510 nan 8.190 nan 0.000 0.432 34 V N 6.533 126.562 119.914 0.191 0.000 2.444 34 V HA 0.498 4.617 4.120 -0.002 0.000 0.294 34 V C -0.294 175.963 176.094 0.272 0.000 1.022 34 V CA -0.449 61.970 62.300 0.198 0.000 0.850 34 V CB 1.665 33.573 31.823 0.142 0.000 0.992 34 V HN 0.631 nan 8.190 nan 0.000 0.426 35 L N 6.205 127.573 121.223 0.241 0.000 2.322 35 L HA 0.779 5.118 4.340 -0.002 0.000 0.279 35 L C -0.666 176.365 176.870 0.268 0.000 1.036 35 L CA -0.478 54.453 54.840 0.151 0.000 0.807 35 L CB 1.414 43.549 42.059 0.126 0.000 1.226 35 L HN 0.715 nan 8.230 nan 0.000 0.433 36 F N 0.429 120.412 119.950 0.055 0.000 2.654 36 F HA 0.818 5.344 4.527 -0.002 0.000 0.308 36 F C -0.843 175.048 175.800 0.151 0.000 1.108 36 F CA -1.082 56.978 58.000 0.099 0.000 0.957 36 F CB 1.719 40.735 39.000 0.027 0.000 1.309 36 F HN 0.418 nan 8.300 nan 0.000 0.446 37 R N 1.851 122.582 120.500 0.385 0.000 2.604 37 R HA 0.434 4.773 4.340 -0.002 0.000 0.270 37 R C -1.552 174.915 176.300 0.279 0.000 1.052 37 R CA -0.996 55.263 56.100 0.264 0.000 0.902 37 R CB 2.064 32.422 30.300 0.097 0.000 1.233 37 R HN 0.883 nan 8.270 nan 0.000 0.455 38 K N 2.108 122.567 120.400 0.098 0.000 2.451 38 K HA -0.020 4.299 4.320 -0.002 0.000 0.280 38 K C 0.658 177.174 176.600 -0.140 0.000 1.020 38 K CA 0.231 56.376 56.287 -0.236 0.000 1.008 38 K CB 0.402 32.768 32.500 -0.224 0.000 0.917 38 K HN 0.552 nan 8.250 nan 0.000 0.478 39 N N 1.903 120.486 118.700 -0.194 0.000 2.254 39 N HA 0.046 4.785 4.740 -0.002 0.000 0.190 39 N C 0.844 176.262 175.510 -0.153 0.000 1.107 39 N CA 0.311 53.282 53.050 -0.131 0.000 0.869 39 N CB 0.655 39.073 38.487 -0.114 0.000 0.983 39 N HN 0.718 nan 8.380 nan 0.000 0.487 40 G N 0.097 108.787 108.800 -0.184 0.000 2.153 40 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 40 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 40 G C -0.392 174.409 174.900 -0.166 0.000 0.994 40 G CA 0.734 45.744 45.100 -0.150 0.000 0.698 40 G HN 0.356 nan 8.290 nan 0.000 0.521 41 L N -0.792 120.285 121.223 -0.243 0.000 2.304 41 L HA 0.546 4.885 4.340 -0.002 0.000 0.268 41 L C 0.490 177.204 176.870 -0.261 0.000 1.010 41 L CA -1.076 53.570 54.840 -0.324 0.000 0.813 41 L CB 1.017 42.673 42.059 -0.671 0.000 1.315 41 L HN -0.131 nan 8.230 nan 0.000 0.445 42 D N -0.409 119.887 120.400 -0.175 0.000 2.325 42 D HA 0.106 4.744 4.640 -0.002 0.000 0.225 42 D C -0.834 175.529 176.300 0.106 0.000 1.096 42 D CA 0.616 54.612 54.000 -0.008 0.000 0.844 42 D CB 0.116 40.957 40.800 0.069 0.000 0.925 42 D HN 0.343 nan 8.370 nan 0.000 0.513 43 Y N -2.469 117.849 120.300 0.031 0.000 2.625 43 Y HA 0.621 5.169 4.550 -0.002 0.000 0.338 43 Y C -0.473 175.489 175.900 0.103 0.000 1.123 43 Y CA -1.358 56.781 58.100 0.065 0.000 1.046 43 Y CB 0.786 39.286 38.460 0.066 0.000 1.299 43 Y HN -0.400 nan 8.280 nan 0.000 0.464 44 S N 1.506 117.413 115.700 0.345 0.000 2.617 44 S HA 0.668 5.137 4.470 -0.002 0.000 0.283 44 S C -0.684 174.184 174.600 0.446 0.000 1.189 44 S CA -1.014 57.397 58.200 0.352 0.000 1.036 44 S CB 0.887 64.344 63.200 0.428 0.000 1.014 44 S HN 0.593 nan 8.310 nan 0.000 0.522 45 R N 0.845 121.512 120.500 0.278 0.000 2.670 45 R HA 0.571 4.910 4.340 -0.002 0.000 0.289 45 R C -1.446 174.809 176.300 -0.075 0.000 0.965 45 R CA -0.858 55.329 56.100 0.146 0.000 0.899 45 R CB 1.540 31.923 30.300 0.138 0.000 1.173 45 R HN 0.399 nan 8.270 nan 0.000 0.456 46 L N 0.822 121.846 121.223 -0.331 0.000 2.329 46 L HA 0.739 5.078 4.340 -0.002 0.000 0.279 46 L C -0.498 176.227 176.870 -0.242 0.000 1.014 46 L CA 0.019 54.559 54.840 -0.499 0.000 0.814 46 L CB 2.060 43.446 42.059 -1.123 0.000 1.257 46 L HN 0.745 nan 8.230 nan 0.000 0.424 47 G N 5.191 113.893 108.800 -0.164 0.000 2.591 47 G HA2 0.688 4.647 3.960 -0.002 0.000 0.306 47 G HA3 0.688 4.647 3.960 -0.002 0.000 0.306 47 G C -1.532 173.301 174.900 -0.112 0.000 1.334 47 G CA -0.521 44.516 45.100 -0.105 0.000 0.981 47 G HN 0.598 nan 8.290 nan 0.000 0.491 48 I N 1.037 121.535 120.570 -0.120 0.000 2.466 48 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 48 I C -0.632 175.387 176.117 -0.164 0.000 1.026 48 I CA -1.101 60.126 61.300 -0.121 0.000 1.078 48 I CB 2.493 40.429 38.000 -0.106 0.000 1.249 48 I HN 0.088 nan 8.210 nan 0.000 0.429 49 V N 6.997 126.803 119.914 -0.181 0.000 2.326 49 V HA 0.338 4.457 4.120 -0.002 0.000 0.281 49 V C -0.143 175.843 176.094 -0.181 0.000 1.015 49 V CA -0.633 61.516 62.300 -0.252 0.000 0.823 49 V CB 1.674 33.221 31.823 -0.461 0.000 1.009 49 V HN 0.431 nan 8.190 nan 0.000 0.436 50 V N 5.375 125.181 119.914 -0.182 0.000 2.347 50 V HA 0.362 4.481 4.120 -0.002 0.000 0.280 50 V C 0.430 176.461 176.094 -0.104 0.000 1.021 50 V CA -1.047 61.139 62.300 -0.190 0.000 0.847 50 V CB 1.410 33.069 31.823 -0.273 0.000 0.990 50 V HN 0.769 nan 8.190 nan 0.000 0.444 51 K N 3.020 123.391 120.400 -0.047 0.000 2.436 51 K HA 0.140 4.459 4.320 -0.002 0.000 0.275 51 K C 1.320 177.944 176.600 0.039 0.000 0.999 51 K CA -0.157 56.132 56.287 0.004 0.000 0.980 51 K CB 0.970 33.492 32.500 0.037 0.000 0.919 51 K HN 0.543 nan 8.250 nan 0.000 0.484 52 R N 2.922 123.435 120.500 0.022 0.000 2.117 52 R HA -0.222 4.117 4.340 -0.002 0.000 0.243 52 R C 1.706 178.035 176.300 0.048 0.000 1.143 52 R CA 2.210 58.327 56.100 0.028 0.000 0.968 52 R CB -0.011 30.295 30.300 0.010 0.000 0.863 52 R HN 0.610 nan 8.270 nan 0.000 0.444 53 K N -0.880 119.548 120.400 0.047 0.000 2.442 53 K HA -0.181 4.138 4.320 -0.002 0.000 0.198 53 K C 1.693 178.316 176.600 0.038 0.000 1.044 53 K CA 1.325 57.631 56.287 0.032 0.000 0.948 53 K CB -0.439 32.074 32.500 0.021 0.000 0.762 53 K HN 0.197 nan 8.250 nan 0.000 0.472 54 F N 1.703 121.619 119.950 -0.057 0.000 2.269 54 F HA -0.013 4.513 4.527 -0.002 0.000 0.301 54 F C 1.071 176.829 175.800 -0.070 0.000 1.082 54 F CA 1.648 59.599 58.000 -0.082 0.000 1.360 54 F CB 0.190 39.118 39.000 -0.120 0.000 1.041 54 F HN 0.359 nan 8.300 nan 0.000 0.512 55 G N -0.097 108.722 108.800 0.031 0.000 2.325 55 G HA2 0.030 3.989 3.960 -0.002 0.000 0.285 55 G HA3 0.030 3.989 3.960 -0.002 0.000 0.285 55 G C -1.174 173.749 174.900 0.039 0.000 1.303 55 G CA -0.942 44.146 45.100 -0.021 0.000 0.970 55 G HN 0.014 nan 8.290 nan 0.000 0.490 56 K N -0.117 120.294 120.400 0.019 0.000 2.117 56 K HA 0.600 4.918 4.320 -0.002 0.000 0.240 56 K C 1.937 178.559 176.600 0.037 0.000 1.031 56 K CA 0.137 56.438 56.287 0.022 0.000 0.909 56 K CB 0.985 33.489 32.500 0.007 0.000 1.097 56 K HN 0.880 nan 8.250 nan 0.000 0.492 57 A N 1.059 123.894 122.820 0.024 0.000 1.896 57 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 57 A C 2.203 179.804 177.584 0.029 0.000 1.206 57 A CA 2.809 54.859 52.037 0.022 0.000 0.647 57 A CB -1.147 17.860 19.000 0.011 0.000 0.828 57 A HN 0.823 nan 8.150 nan 0.000 0.455 58 T N -1.009 113.562 114.554 0.028 0.000 2.635 58 T HA -0.213 4.136 4.350 -0.002 0.000 0.267 58 T C 2.076 176.810 174.700 0.057 0.000 1.040 58 T CA 1.796 63.914 62.100 0.030 0.000 1.156 58 T CB -0.258 68.622 68.868 0.019 0.000 0.863 58 T HN 0.597 nan 8.240 nan 0.000 0.430 59 R N 1.087 121.639 120.500 0.087 0.000 2.073 59 R HA -0.093 4.246 4.340 -0.002 0.000 0.234 59 R C 2.757 179.193 176.300 0.227 0.000 1.134 59 R CA 1.469 57.674 56.100 0.176 0.000 0.952 59 R CB -0.120 30.247 30.300 0.111 0.000 0.850 59 R HN 0.482 nan 8.270 nan 0.000 0.433 60 R N -0.192 120.416 120.500 0.181 0.000 2.092 60 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 60 R C 1.464 177.743 176.300 -0.034 0.000 1.119 60 R CA 1.581 57.722 56.100 0.068 0.000 0.970 60 R CB -0.665 29.665 30.300 0.051 0.000 0.864 60 R HN 0.220 nan 8.270 nan 0.000 0.440 61 N N 1.311 120.013 118.700 0.004 0.000 2.244 61 N HA -0.139 4.600 4.740 -0.002 0.000 0.183 61 N C 1.543 177.047 175.510 -0.009 0.000 1.016 61 N CA 1.346 54.392 53.050 -0.007 0.000 0.866 61 N CB -0.167 38.323 38.487 0.006 0.000 0.980 61 N HN 0.224 nan 8.380 nan 0.000 0.430 62 K N 1.268 121.662 120.400 -0.010 0.000 2.026 62 K HA -0.033 4.286 4.320 -0.002 0.000 0.208 62 K C 1.828 178.341 176.600 -0.144 0.000 1.048 62 K CA 0.660 56.895 56.287 -0.086 0.000 0.929 62 K CB -0.682 31.771 32.500 -0.078 0.000 0.713 62 K HN 0.064 nan 8.250 nan 0.000 0.439 63 L N 1.256 122.420 121.223 -0.098 0.000 2.017 63 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 63 L C 1.745 178.611 176.870 -0.007 0.000 1.073 63 L CA 1.919 56.669 54.840 -0.151 0.000 0.745 63 L CB -0.551 41.168 42.059 -0.566 0.000 0.894 63 L HN 0.147 nan 8.230 nan 0.000 0.432 64 K N -0.813 119.555 120.400 -0.054 0.000 2.063 64 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 64 K C 2.188 178.840 176.600 0.087 0.000 1.048 64 K CA 1.740 58.024 56.287 -0.006 0.000 0.928 64 K CB -0.212 32.263 32.500 -0.041 0.000 0.713 64 K HN 0.342 nan 8.250 nan 0.000 0.442 65 R N -0.295 120.275 120.500 0.116 0.000 2.073 65 R HA -0.147 4.191 4.340 -0.002 0.000 0.234 65 R C 2.149 178.669 176.300 0.366 0.000 1.134 65 R CA 1.549 57.766 56.100 0.195 0.000 0.952 65 R CB -0.255 30.149 30.300 0.173 0.000 0.850 65 R HN 0.279 nan 8.270 nan 0.000 0.433 66 W N 0.462 121.872 121.300 0.184 0.000 2.335 66 W HA -0.135 4.525 4.660 -0.001 0.000 0.311 66 W C 2.173 178.833 176.519 0.235 0.000 1.213 66 W CA 0.518 58.042 57.345 0.299 0.000 1.274 66 W CB -1.060 28.629 29.460 0.383 0.000 1.148 66 W HN -0.147 nan 8.180 nan 0.000 0.498 67 V N 0.605 120.741 119.914 0.370 0.000 2.295 67 V HA -0.301 3.817 4.120 -0.002 0.000 0.246 67 V C 2.452 178.647 176.094 0.167 0.000 1.049 67 V CA 2.042 64.451 62.300 0.181 0.000 1.024 67 V CB -0.823 31.043 31.823 0.071 0.000 0.648 67 V HN 0.129 nan 8.190 nan 0.000 0.447 68 R N -0.329 120.267 120.500 0.160 0.000 2.081 68 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 68 R C 2.352 178.776 176.300 0.206 0.000 1.131 68 R CA 1.417 57.606 56.100 0.149 0.000 0.960 68 R CB -0.316 30.047 30.300 0.105 0.000 0.856 68 R HN 0.559 nan 8.270 nan 0.000 0.436 69 E N 0.717 121.047 120.200 0.216 0.000 2.072 69 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 69 E C 2.130 178.850 176.600 0.200 0.000 0.985 69 E CA 1.016 57.534 56.400 0.198 0.000 0.801 69 E CB -0.151 29.670 29.700 0.201 0.000 0.750 69 E HN 0.348 nan 8.360 nan 0.000 0.452 70 I N 0.492 121.196 120.570 0.224 0.000 2.163 70 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 70 I C 2.387 178.568 176.117 0.107 0.000 1.085 70 I CA 1.092 62.474 61.300 0.137 0.000 1.347 70 I CB -0.286 37.745 38.000 0.052 0.000 1.044 70 I HN -0.001 nan 8.210 nan 0.000 0.408 71 F N 1.630 121.588 119.950 0.015 0.000 2.075 71 F HA -0.282 4.244 4.527 -0.001 0.000 0.297 71 F C 2.726 178.537 175.800 0.018 0.000 1.113 71 F CA 1.807 59.809 58.000 0.003 0.000 1.218 71 F CB -0.209 38.793 39.000 0.003 0.000 0.984 71 F HN -0.148 nan 8.300 nan 0.000 0.472 72 R N 0.793 121.408 120.500 0.192 0.000 2.080 72 R HA -0.147 4.192 4.340 -0.002 0.000 0.236 72 R C 2.298 178.592 176.300 -0.011 0.000 1.137 72 R CA 1.980 58.137 56.100 0.096 0.000 0.943 72 R CB -0.593 29.785 30.300 0.130 0.000 0.846 72 R HN 0.262 nan 8.270 nan 0.000 0.431 73 R N -0.308 120.198 120.500 0.010 0.000 2.148 73 R HA 0.059 4.398 4.340 -0.002 0.000 0.227 73 R C 0.907 177.176 176.300 -0.053 0.000 1.103 73 R CA 1.301 57.398 56.100 -0.006 0.000 0.983 73 R CB -0.104 30.216 30.300 0.033 0.000 0.874 73 R HN 0.343 nan 8.270 nan 0.000 0.451 74 N N 0.450 119.087 118.700 -0.105 0.000 2.214 74 N HA 0.055 4.794 4.740 -0.002 0.000 0.214 74 N C 0.520 175.883 175.510 -0.244 0.000 1.132 74 N CA 0.020 52.983 53.050 -0.144 0.000 0.856 74 N CB 0.673 39.088 38.487 -0.121 0.000 1.020 74 N HN 0.177 nan 8.380 nan 0.000 0.509 75 K N 0.846 121.057 120.400 -0.316 0.000 2.113 75 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 75 K C 2.045 178.522 176.600 -0.205 0.000 1.047 75 K CA 1.502 57.556 56.287 -0.387 0.000 0.928 75 K CB -0.174 32.157 32.500 -0.283 0.000 0.716 75 K HN 0.157 nan 8.250 nan 0.000 0.446 76 G N 0.574 109.297 108.800 -0.128 0.000 2.442 76 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G C 1.440 176.297 174.900 -0.071 0.000 1.141 76 G CA 0.765 45.819 45.100 -0.076 0.000 0.763 76 G HN 0.251 nan 8.290 nan 0.000 0.554 77 V N 0.351 120.210 119.914 -0.093 0.000 3.307 77 V HA 0.370 4.488 4.120 -0.002 0.000 0.253 77 V C 1.113 177.151 176.094 -0.094 0.000 1.149 77 V CA -0.224 62.028 62.300 -0.079 0.000 1.112 77 V CB -0.053 31.727 31.823 -0.071 0.000 0.777 77 V HN 0.233 nan 8.190 nan 0.000 0.464 78 I N 2.456 122.942 120.570 -0.139 0.000 2.588 78 I HA 0.199 4.368 4.170 -0.002 0.000 0.283 78 I C -1.933 174.142 176.117 -0.071 0.000 1.119 78 I CA -1.558 59.656 61.300 -0.143 0.000 1.419 78 I CB 0.503 38.356 38.000 -0.246 0.000 1.394 78 I HN 0.162 nan 8.210 nan 0.000 0.562 79 P HA -0.012 nan 4.420 nan 0.000 0.266 79 P C -0.950 176.473 177.300 0.205 0.000 1.193 79 P CA 0.046 63.181 63.100 0.057 0.000 0.770 79 P CB 0.364 32.043 31.700 -0.034 0.000 0.836 80 K N 1.563 122.097 120.400 0.222 0.000 2.110 80 K HA 0.492 4.811 4.320 -0.002 0.000 0.263 80 K C 1.061 177.743 176.600 0.138 0.000 0.975 80 K CA -0.114 56.285 56.287 0.188 0.000 0.895 80 K CB 0.848 33.411 32.500 0.105 0.000 1.060 80 K HN 0.776 nan 8.250 nan 0.000 0.448 81 G N 1.707 110.514 108.800 0.013 0.000 2.165 81 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.226 81 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.226 81 G C -0.647 173.958 174.900 -0.492 0.000 1.035 81 G CA -0.348 44.598 45.100 -0.256 0.000 0.744 81 G HN 0.363 nan 8.290 nan 0.000 0.501 82 F N 0.027 120.000 119.950 0.039 0.000 2.565 82 F HA 0.535 5.061 4.527 -0.002 0.000 0.313 82 F C -0.269 175.585 175.800 0.090 0.000 1.091 82 F CA -1.140 56.910 58.000 0.082 0.000 0.915 82 F CB 1.905 40.974 39.000 0.114 0.000 1.208 82 F HN -0.122 nan 8.300 nan 0.000 0.453 83 D N 3.393 123.956 120.400 0.271 0.000 2.274 83 D HA 0.490 5.128 4.640 -0.002 0.000 0.239 83 D C -0.430 176.014 176.300 0.240 0.000 1.104 83 D CA 0.150 54.264 54.000 0.189 0.000 0.840 83 D CB 1.380 42.254 40.800 0.122 0.000 1.100 83 D HN 0.285 nan 8.370 nan 0.000 0.477 84 I N 1.691 122.361 120.570 0.168 0.000 2.433 84 I HA 0.314 4.482 4.170 -0.002 0.000 0.292 84 I C -0.401 175.760 176.117 0.075 0.000 1.001 84 I CA -1.033 60.359 61.300 0.153 0.000 1.119 84 I CB 2.137 40.207 38.000 0.117 0.000 1.289 84 I HN -0.096 nan 8.210 nan 0.000 0.438 85 V N 6.791 126.782 119.914 0.129 0.000 2.409 85 V HA 0.377 4.495 4.120 -0.002 0.000 0.291 85 V C -0.083 176.064 176.094 0.088 0.000 1.020 85 V CA -0.722 61.642 62.300 0.105 0.000 0.848 85 V CB 1.901 33.858 31.823 0.223 0.000 0.990 85 V HN 0.404 nan 8.190 nan 0.000 0.430 86 V N 6.702 126.624 119.914 0.013 0.000 2.394 86 V HA 0.526 4.645 4.120 -0.002 0.000 0.282 86 V C -0.178 175.952 176.094 0.060 0.000 1.031 86 V CA -0.304 62.003 62.300 0.012 0.000 0.881 86 V CB 1.553 33.314 31.823 -0.104 0.000 0.982 86 V HN 0.703 nan 8.190 nan 0.000 0.451 87 I N 7.349 128.014 120.570 0.157 0.000 2.439 87 I HA 0.396 4.564 4.170 -0.002 0.000 0.285 87 I C -2.451 173.795 176.117 0.215 0.000 1.021 87 I CA -2.020 59.363 61.300 0.138 0.000 1.091 87 I CB 2.471 40.556 38.000 0.141 0.000 1.242 87 I HN 0.412 nan 8.210 nan 0.000 0.439 88 P HA 0.245 nan 4.420 nan 0.000 0.275 88 P C -0.786 176.509 177.300 -0.009 0.000 1.228 88 P CA -0.295 62.779 63.100 -0.042 0.000 0.786 88 P CB 0.907 32.434 31.700 -0.289 0.000 0.927 89 R N 1.348 121.823 120.500 -0.042 0.000 2.596 89 R HA 0.273 4.612 4.340 -0.002 0.000 0.267 89 R C 1.704 178.016 176.300 0.019 0.000 1.026 89 R CA -0.820 55.280 56.100 -0.000 0.000 1.087 89 R CB 0.890 31.172 30.300 -0.030 0.000 1.132 89 R HN 0.399 nan 8.270 nan 0.000 0.531 90 K N 1.341 121.750 120.400 0.015 0.000 2.074 90 K HA -0.275 4.044 4.320 -0.002 0.000 0.209 90 K C 1.913 178.503 176.600 -0.018 0.000 1.048 90 K CA 1.808 58.100 56.287 0.009 0.000 0.926 90 K CB -0.063 32.434 32.500 -0.005 0.000 0.713 90 K HN 0.407 nan 8.250 nan 0.000 0.444 91 K N 1.011 121.371 120.400 -0.066 0.000 2.020 91 K HA -0.223 4.096 4.320 -0.002 0.000 0.212 91 K C 2.153 178.724 176.600 -0.049 0.000 1.050 91 K CA 1.430 57.644 56.287 -0.122 0.000 0.929 91 K CB -0.225 32.110 32.500 -0.275 0.000 0.714 91 K HN -0.003 nan 8.250 nan 0.000 0.443 92 L N 1.141 122.373 121.223 0.015 0.000 2.013 92 L HA -0.181 4.158 4.340 -0.002 0.000 0.212 92 L C 2.242 179.242 176.870 0.218 0.000 1.073 92 L CA 2.345 57.340 54.840 0.259 0.000 0.753 92 L CB -1.130 41.005 42.059 0.127 0.000 0.890 92 L HN 0.275 nan 8.230 nan 0.000 0.432 93 S N -1.639 114.133 115.700 0.119 0.000 2.595 93 S HA -0.100 4.368 4.470 -0.002 0.000 0.235 93 S C 1.684 176.220 174.600 -0.108 0.000 0.974 93 S CA 0.970 59.073 58.200 -0.162 0.000 0.942 93 S CB -0.355 62.655 63.200 -0.317 0.000 0.766 93 S HN 0.646 nan 8.310 nan 0.000 0.536 94 E N -0.132 120.066 120.200 -0.003 0.000 2.307 94 E HA 0.081 4.429 4.350 -0.002 0.000 0.195 94 E C 0.789 177.412 176.600 0.038 0.000 0.975 94 E CA 0.472 56.868 56.400 -0.006 0.000 0.878 94 E CB 0.301 29.992 29.700 -0.016 0.000 0.845 94 E HN 0.582 nan 8.360 nan 0.000 0.488 95 E N -0.369 119.899 120.200 0.113 0.000 2.810 95 E HA 0.022 4.371 4.350 -0.002 0.000 0.214 95 E C 0.746 177.459 176.600 0.188 0.000 0.980 95 E CA -0.211 56.270 56.400 0.134 0.000 1.159 95 E CB 0.103 29.898 29.700 0.159 0.000 1.047 95 E HN 0.093 nan 8.360 nan 0.000 0.484 96 F N 3.075 123.042 119.950 0.029 0.000 2.091 96 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 96 F C 1.716 177.512 175.800 -0.007 0.000 1.103 96 F CA 1.943 59.958 58.000 0.025 0.000 1.228 96 F CB 0.117 39.114 39.000 -0.006 0.000 0.984 96 F HN -0.069 nan 8.300 nan 0.000 0.477 97 E N -0.360 119.756 120.200 -0.140 0.000 2.338 97 E HA -0.100 4.249 4.350 -0.002 0.000 0.197 97 E C 2.063 178.579 176.600 -0.140 0.000 1.007 97 E CA 0.776 57.037 56.400 -0.232 0.000 0.849 97 E CB -0.124 29.503 29.700 -0.123 0.000 0.774 97 E HN 0.432 nan 8.360 nan 0.000 0.506 98 R N -0.435 120.028 120.500 -0.061 0.000 2.290 98 R HA 0.166 4.505 4.340 -0.002 0.000 0.197 98 R C -0.178 176.100 176.300 -0.038 0.000 0.913 98 R CA 0.000 56.084 56.100 -0.027 0.000 1.040 98 R CB 0.828 31.139 30.300 0.018 0.000 0.992 98 R HN -0.054 nan 8.270 nan 0.000 0.500 99 V N 2.057 121.943 119.914 -0.048 0.000 2.432 99 V HA 0.129 4.248 4.120 -0.002 0.000 0.275 99 V C 0.125 176.131 176.094 -0.147 0.000 1.043 99 V CA -0.677 61.571 62.300 -0.088 0.000 0.925 99 V CB 1.519 33.312 31.823 -0.049 0.000 0.985 99 V HN 0.033 nan 8.190 nan 0.000 0.466 100 D N 1.728 121.899 120.400 -0.381 0.000 2.387 100 D HA 0.175 4.814 4.640 -0.002 0.000 0.251 100 D C 0.727 176.625 176.300 -0.670 0.000 1.141 100 D CA -0.334 53.262 54.000 -0.674 0.000 0.987 100 D CB 1.290 41.132 40.800 -1.597 0.000 1.116 100 D HN 0.452 nan 8.370 nan 0.000 0.491 101 F N 0.895 120.288 119.950 -0.928 0.000 2.095 101 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 101 F C 2.057 177.530 175.800 -0.545 0.000 1.104 101 F CA 1.613 58.980 58.000 -1.055 0.000 1.232 101 F CB -0.321 38.015 39.000 -1.107 0.000 0.987 101 F HN 0.597 nan 8.300 nan 0.000 0.475 102 W N 0.266 121.403 121.300 -0.272 0.000 2.350 102 W HA -0.099 4.560 4.660 -0.000 0.000 0.289 102 W C 1.957 178.318 176.519 -0.264 0.000 1.215 102 W CA 1.647 58.826 57.345 -0.276 0.000 1.236 102 W CB -1.866 27.541 29.460 -0.087 0.000 1.130 102 W HN -0.155 nan 8.180 nan 0.000 0.541 103 T N 1.427 115.748 114.554 -0.389 0.000 2.777 103 T HA -0.179 4.169 4.350 -0.002 0.000 0.266 103 T C 1.979 176.534 174.700 -0.241 0.000 1.040 103 T CA 1.968 63.935 62.100 -0.222 0.000 1.141 103 T CB -0.760 67.937 68.868 -0.284 0.000 0.868 103 T HN 0.073 nan 8.240 nan 0.000 0.444 104 V N 1.657 121.392 119.914 -0.297 0.000 2.343 104 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 104 V C 2.652 178.671 176.094 -0.126 0.000 1.051 104 V CA 1.803 64.041 62.300 -0.103 0.000 1.036 104 V CB -0.640 31.263 31.823 0.133 0.000 0.654 104 V HN 0.371 nan 8.190 nan 0.000 0.451 105 R N 0.123 120.372 120.500 -0.420 0.000 2.080 105 R HA -0.250 4.089 4.340 -0.002 0.000 0.236 105 R C 2.428 178.626 176.300 -0.171 0.000 1.137 105 R CA 2.309 58.171 56.100 -0.396 0.000 0.943 105 R CB -0.381 29.538 30.300 -0.635 0.000 0.846 105 R HN 0.678 nan 8.270 nan 0.000 0.431 106 E N 0.200 120.334 120.200 -0.110 0.000 2.038 106 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 106 E C 1.721 178.324 176.600 0.005 0.000 1.000 106 E CA 1.374 57.756 56.400 -0.030 0.000 0.803 106 E CB 0.133 29.842 29.700 0.016 0.000 0.750 106 E HN 0.195 nan 8.360 nan 0.000 0.448 107 K N 0.350 120.774 120.400 0.040 0.000 2.097 107 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 107 K C 2.246 178.941 176.600 0.159 0.000 1.050 107 K CA 0.613 56.987 56.287 0.145 0.000 0.938 107 K CB -0.437 32.191 32.500 0.214 0.000 0.718 107 K HN 0.211 nan 8.250 nan 0.000 0.442 108 L N 1.254 122.513 121.223 0.060 0.000 2.044 108 L HA -0.047 4.291 4.340 -0.002 0.000 0.205 108 L C 2.101 178.900 176.870 -0.117 0.000 1.075 108 L CA 1.313 56.048 54.840 -0.175 0.000 0.747 108 L CB -0.487 41.316 42.059 -0.427 0.000 0.903 108 L HN 0.036 nan 8.230 nan 0.000 0.435 109 L N -0.119 121.052 121.223 -0.087 0.000 2.131 109 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 109 L C 2.446 179.281 176.870 -0.059 0.000 1.092 109 L CA 1.379 56.173 54.840 -0.077 0.000 0.759 109 L CB -0.856 41.159 42.059 -0.073 0.000 0.903 109 L HN 0.504 nan 8.230 nan 0.000 0.435 110 N N 0.736 119.420 118.700 -0.026 0.000 2.149 110 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 110 N C 1.851 177.346 175.510 -0.025 0.000 1.019 110 N CA 1.344 54.388 53.050 -0.011 0.000 0.857 110 N CB 0.115 38.617 38.487 0.026 0.000 0.997 110 N HN 0.348 nan 8.380 nan 0.000 0.426 111 L N 0.500 121.708 121.223 -0.024 0.000 2.068 111 L HA -0.039 4.300 4.340 -0.002 0.000 0.204 111 L C 2.518 179.311 176.870 -0.129 0.000 1.076 111 L CA 0.459 55.273 54.840 -0.042 0.000 0.753 111 L CB -0.533 41.530 42.059 0.007 0.000 0.910 111 L HN 0.095 nan 8.230 nan 0.000 0.439 112 L N 0.038 121.182 121.223 -0.132 0.000 2.042 112 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 112 L C 2.527 179.271 176.870 -0.210 0.000 1.076 112 L CA 1.446 56.184 54.840 -0.170 0.000 0.749 112 L CB -0.562 41.440 42.059 -0.094 0.000 0.893 112 L HN 0.254 nan 8.230 nan 0.000 0.432 113 K N -0.051 120.256 120.400 -0.154 0.000 2.439 113 K HA -0.066 4.252 4.320 -0.002 0.000 0.197 113 K C 1.791 178.295 176.600 -0.161 0.000 1.041 113 K CA 0.659 56.861 56.287 -0.141 0.000 0.970 113 K CB 0.053 32.497 32.500 -0.094 0.000 0.773 113 K HN 0.337 nan 8.250 nan 0.000 0.479 114 R N 0.437 120.824 120.500 -0.189 0.000 2.334 114 R HA 0.207 4.546 4.340 -0.002 0.000 0.216 114 R C 0.305 176.419 176.300 -0.312 0.000 0.905 114 R CA -0.137 55.855 56.100 -0.181 0.000 1.064 114 R CB 0.207 30.446 30.300 -0.102 0.000 1.046 114 R HN 0.075 nan 8.270 nan 0.000 0.508 115 I N 2.254 122.492 120.570 -0.554 0.000 2.662 115 I HA -0.079 4.090 4.170 -0.002 0.000 0.285 115 I C 0.270 176.000 176.117 -0.645 0.000 1.161 115 I CA 1.151 61.838 61.300 -1.022 0.000 1.415 115 I CB 0.272 37.468 38.000 -1.340 0.000 1.385 115 I HN 0.023 nan 8.210 nan 0.000 0.552 116 E N 4.048 124.027 120.200 -0.369 0.000 2.367 116 E HA 0.687 5.035 4.350 -0.002 0.000 0.273 116 E C -0.358 176.376 176.600 0.223 0.000 0.903 116 E CA -0.775 55.605 56.400 -0.033 0.000 0.764 116 E CB 2.523 32.236 29.700 0.021 0.000 1.252 116 E HN 0.693 nan 8.360 nan 0.000 0.446 117 G N 0.000 109.007 108.800 0.345 0.000 5.446 117 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 117 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 117 G CA 0.000 45.264 45.100 0.273 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925