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 2wg6_1_A DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.001 0.000 1.140 34 M CA 0.000 55.301 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.001 0.000 1.302 35 K N 1.068 121.469 120.400 0.001 0.000 2.366 35 K HA -0.060 4.260 4.320 0.000 0.000 0.198 35 K C 1.528 178.129 176.600 0.002 0.000 1.044 35 K CA 1.181 57.468 56.287 0.001 0.000 0.973 35 K CB 0.160 32.660 32.500 0.001 0.000 0.767 35 K HN 0.499 nan 8.250 nan 0.000 0.475 36 Q N 0.683 120.484 119.800 0.002 0.000 1.993 36 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 36 Q C 2.203 178.205 176.000 0.004 0.000 0.984 36 Q CA 1.400 57.205 55.803 0.003 0.000 0.837 36 Q CB -0.018 28.722 28.738 0.003 0.000 0.902 36 Q HN 0.266 nan 8.270 nan 0.000 0.423 37 L N 0.505 121.730 121.223 0.004 0.000 1.963 37 L HA -0.285 4.055 4.340 0.000 0.000 0.220 37 L C 2.342 179.214 176.870 0.004 0.000 1.076 37 L CA 1.907 56.750 54.840 0.004 0.000 0.772 37 L CB -0.860 41.201 42.059 0.003 0.000 0.892 37 L HN 0.373 nan 8.230 nan 0.000 0.435 38 E N -0.041 120.161 120.200 0.003 0.000 2.147 38 E HA -0.275 4.076 4.350 0.000 0.000 0.199 38 E C 1.763 178.364 176.600 0.003 0.000 1.005 38 E CA 1.718 58.119 56.400 0.002 0.000 0.810 38 E CB -0.129 29.571 29.700 0.000 0.000 0.736 38 E HN 0.503 nan 8.360 nan 0.000 0.460 39 D N 0.152 120.555 120.400 0.004 0.000 2.097 39 D HA -0.122 4.518 4.640 0.000 0.000 0.197 39 D C 1.798 178.103 176.300 0.008 0.000 0.984 39 D CA 0.992 54.995 54.000 0.005 0.000 0.826 39 D CB -0.142 40.661 40.800 0.005 0.000 0.973 39 D HN 0.010 nan 8.370 nan 0.000 0.460 40 K N 0.480 120.885 120.400 0.009 0.000 2.063 40 K HA -0.096 4.224 4.320 0.000 0.000 0.208 40 K C 1.925 178.533 176.600 0.013 0.000 1.048 40 K CA 0.656 56.950 56.287 0.011 0.000 0.928 40 K CB -0.068 32.438 32.500 0.010 0.000 0.713 40 K HN -0.089 nan 8.250 nan 0.000 0.442 41 V N 1.069 120.989 119.914 0.010 0.000 2.469 41 V HA -0.245 3.875 4.120 0.000 0.000 0.251 41 V C 2.119 178.219 176.094 0.010 0.000 1.064 41 V CA 2.013 64.318 62.300 0.009 0.000 1.066 41 V CB -0.381 31.445 31.823 0.005 0.000 0.667 41 V HN 0.417 nan 8.190 nan 0.000 0.461 42 E N 0.021 120.226 120.200 0.009 0.000 2.060 42 E HA -0.199 4.151 4.350 0.000 0.000 0.189 42 E C 2.251 178.862 176.600 0.017 0.000 0.974 42 E CA 1.072 57.476 56.400 0.007 0.000 0.808 42 E CB 0.063 29.764 29.700 0.003 0.000 0.768 42 E HN 0.886 nan 8.360 nan 0.000 0.453 43 E N 0.422 120.637 120.200 0.024 0.000 2.152 43 E HA -0.151 4.199 4.350 0.000 0.000 0.192 43 E C 2.086 178.717 176.600 0.051 0.000 0.983 43 E CA 0.677 57.101 56.400 0.040 0.000 0.818 43 E CB -0.307 29.414 29.700 0.034 0.000 0.758 43 E HN 0.222 nan 8.360 nan 0.000 0.467 44 L N 0.696 121.942 121.223 0.039 0.000 2.017 44 L HA -0.151 4.190 4.340 0.000 0.000 0.208 44 L C 2.643 179.543 176.870 0.050 0.000 1.073 44 L CA 1.084 55.949 54.840 0.042 0.000 0.745 44 L CB -0.412 41.664 42.059 0.029 0.000 0.894 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 L N -0.961 120.284 121.223 0.038 0.000 2.129 45 L HA -0.272 4.068 4.340 0.000 0.000 0.212 45 L C 2.789 179.696 176.870 0.061 0.000 1.087 45 L CA 1.413 56.275 54.840 0.037 0.000 0.757 45 L CB -0.388 41.677 42.059 0.010 0.000 0.896 45 L HN 0.300 nan 8.230 nan 0.000 0.434 46 S N -0.343 115.400 115.700 0.071 0.000 2.356 46 S HA -0.128 4.343 4.470 0.000 0.000 0.219 46 S C 1.969 176.699 174.600 0.216 0.000 1.036 46 S CA 0.793 59.058 58.200 0.107 0.000 0.965 46 S CB 0.068 63.343 63.200 0.125 0.000 0.864 46 S HN 0.274 nan 8.310 nan 0.000 0.471 47 K N 1.047 121.566 120.400 0.198 0.000 2.044 47 K HA -0.115 4.205 4.320 0.000 0.000 0.210 47 K C 1.956 178.649 176.600 0.154 0.000 1.049 47 K CA 1.768 58.173 56.287 0.196 0.000 0.927 47 K CB -0.377 32.188 32.500 0.108 0.000 0.713 47 K HN 0.331 nan 8.250 nan 0.000 0.443 48 N N 0.362 119.127 118.700 0.108 0.000 2.166 48 N HA -0.193 4.548 4.740 0.000 0.000 0.186 48 N C 1.606 177.158 175.510 0.069 0.000 1.019 48 N CA 1.108 54.203 53.050 0.074 0.000 0.856 48 N CB -0.463 38.059 38.487 0.059 0.000 0.993 48 N HN 0.299 nan 8.380 nan 0.000 0.426 49 Y N 0.818 121.089 120.300 -0.048 0.000 2.181 49 Y HA -0.174 4.377 4.550 0.001 0.000 0.288 49 Y C 2.100 177.921 175.900 -0.131 0.000 1.146 49 Y CA 1.777 59.806 58.100 -0.117 0.000 1.164 49 Y CB -0.461 37.882 38.460 -0.196 0.000 0.982 49 Y HN 0.215 nan 8.280 nan 0.000 0.515 50 H N -0.500 118.562 119.070 -0.013 0.000 2.389 50 H HA -0.087 4.469 4.556 0.000 0.000 0.299 50 H C 2.180 177.434 175.328 -0.123 0.000 1.081 50 H CA 1.792 57.783 56.048 -0.096 0.000 1.345 50 H CB -0.110 29.671 29.762 0.032 0.000 1.393 50 H HN 0.320 nan 8.280 nan 0.000 0.520 51 L N 0.242 121.490 121.223 0.042 0.000 2.027 51 L HA -0.159 4.181 4.340 0.000 0.000 0.206 51 L C 2.229 179.067 176.870 -0.054 0.000 1.074 51 L CA 1.301 56.143 54.840 0.003 0.000 0.745 51 L CB -0.288 41.782 42.059 0.018 0.000 0.898 51 L HN 0.340 nan 8.230 nan 0.000 0.433 52 E N -0.018 120.126 120.200 -0.094 0.000 2.130 52 E HA -0.279 4.071 4.350 0.000 0.000 0.196 52 E C 1.836 178.341 176.600 -0.158 0.000 0.998 52 E CA 1.635 57.965 56.400 -0.117 0.000 0.806 52 E CB -0.096 29.529 29.700 -0.125 0.000 0.738 52 E HN 0.404 nan 8.360 nan 0.000 0.459 53 N N 0.258 118.810 118.700 -0.247 0.000 2.171 53 N HA -0.183 4.557 4.740 0.000 0.000 0.184 53 N C 1.729 177.169 175.510 -0.116 0.000 1.021 53 N CA 1.179 54.085 53.050 -0.240 0.000 0.854 53 N CB 0.109 38.383 38.487 -0.354 0.000 0.994 53 N HN -0.000 nan 8.380 nan 0.000 0.426 54 E N -0.124 120.028 120.200 -0.079 0.000 2.077 54 E HA -0.100 4.250 4.350 0.000 0.000 0.193 54 E C 1.778 178.355 176.600 -0.038 0.000 0.989 54 E CA 0.977 57.353 56.400 -0.040 0.000 0.800 54 E CB -0.328 29.360 29.700 -0.020 0.000 0.746 54 E HN 0.156 nan 8.360 nan 0.000 0.452 55 V N 0.948 120.836 119.914 -0.042 0.000 2.287 55 V HA -0.324 3.796 4.120 0.000 0.000 0.248 55 V C 2.398 178.471 176.094 -0.035 0.000 1.053 55 V CA 2.018 64.298 62.300 -0.034 0.000 1.027 55 V CB -1.058 30.746 31.823 -0.033 0.000 0.646 55 V HN 0.494 nan 8.190 nan 0.000 0.447 56 A N -0.118 122.673 122.820 -0.049 0.000 1.908 56 A HA -0.253 4.067 4.320 0.000 0.000 0.218 56 A C 2.340 179.905 177.584 -0.032 0.000 1.181 56 A CA 2.049 54.060 52.037 -0.042 0.000 0.627 56 A CB -0.497 18.469 19.000 -0.056 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.445 57 R N -0.696 119.784 120.500 -0.034 0.000 2.115 57 R HA 0.097 4.438 4.340 0.000 0.000 0.230 57 R C 1.842 178.132 176.300 -0.017 0.000 1.111 57 R CA 1.154 57.240 56.100 -0.023 0.000 0.976 57 R CB -0.323 29.965 30.300 -0.022 0.000 0.870 57 R HN 0.482 nan 8.270 nan 0.000 0.445 58 L N -0.244 120.968 121.223 -0.018 0.000 2.341 58 L HA 0.018 4.358 4.340 0.000 0.000 0.214 58 L C 2.157 179.020 176.870 -0.012 0.000 1.115 58 L CA 0.798 55.630 54.840 -0.013 0.000 0.820 58 L CB -0.078 41.974 42.059 -0.013 0.000 0.944 58 L HN 0.117 nan 8.230 nan 0.000 0.452 59 R N -0.139 120.352 120.500 -0.014 0.000 2.246 59 R HA 0.040 4.381 4.340 0.000 0.000 0.199 59 R C 1.088 177.382 176.300 -0.012 0.000 0.984 59 R CA 0.131 56.223 56.100 -0.013 0.000 1.015 59 R CB 0.209 30.501 30.300 -0.014 0.000 0.930 59 R HN 0.285 nan 8.270 nan 0.000 0.475 60 S N 0.861 116.554 115.700 -0.012 0.000 2.560 60 S HA 0.275 4.745 4.470 0.000 0.000 0.284 60 S C 0.259 174.854 174.600 -0.009 0.000 1.327 60 S CA -0.634 57.560 58.200 -0.010 0.000 1.055 60 S CB 1.348 64.543 63.200 -0.009 0.000 0.868 60 S HN 0.222 nan 8.310 nan 0.000 0.506 61 A N 4.443 127.258 122.820 -0.008 0.000 2.388 61 A HA 0.622 4.942 4.320 0.000 0.000 0.257 61 A C -1.207 176.372 177.584 -0.009 0.000 1.095 61 A CA -1.289 50.742 52.037 -0.010 0.000 0.791 61 A CB -0.623 18.370 19.000 -0.012 0.000 1.029 61 A HN 0.873 nan 8.150 nan 0.000 0.489 62 P HA 0.556 nan 4.420 nan 0.000 0.279 62 P C -0.921 176.372 177.300 -0.012 0.000 1.276 62 P CA -0.374 62.720 63.100 -0.009 0.000 0.801 62 P CB 0.686 32.381 31.700 -0.008 0.000 1.127 63 L N -0.296 120.921 121.223 -0.010 0.000 2.319 63 L HA 0.492 4.832 4.340 0.000 0.000 0.267 63 L C -0.150 176.712 176.870 -0.013 0.000 1.011 63 L CA -1.298 53.533 54.840 -0.014 0.000 0.818 63 L CB 1.589 43.643 42.059 -0.008 0.000 1.316 63 L HN 0.213 nan 8.230 nan 0.000 0.432 64 L N 1.877 123.088 121.223 -0.019 0.000 2.296 64 L HA 0.529 4.869 4.340 0.000 0.000 0.286 64 L C -0.445 176.422 176.870 -0.006 0.000 1.023 64 L CA -0.281 54.550 54.840 -0.015 0.000 0.812 64 L CB 1.760 43.800 42.059 -0.032 0.000 1.223 64 L HN 0.217 nan 8.230 nan 0.000 0.421 65 V N 4.853 124.770 119.914 0.005 0.000 2.649 65 V HA 0.866 4.987 4.120 0.000 0.000 0.292 65 V C 0.748 176.856 176.094 0.023 0.000 1.055 65 V CA 0.314 62.621 62.300 0.012 0.000 1.023 65 V CB 0.760 32.591 31.823 0.012 0.000 0.992 65 V HN 1.006 nan 8.190 nan 0.000 0.480 66 G N 2.592 111.408 108.800 0.026 0.000 2.663 66 G HA2 0.634 4.594 3.960 0.000 0.000 0.299 66 G HA3 0.634 4.594 3.960 0.000 0.000 0.299 66 G C -1.857 173.062 174.900 0.032 0.000 1.372 66 G CA -0.497 44.627 45.100 0.039 0.000 0.781 66 G HN 0.539 nan 8.290 nan 0.000 0.491 67 V N 0.208 120.144 119.914 0.037 0.000 2.540 67 V HA 0.444 4.564 4.120 0.000 0.000 0.302 67 V C 0.179 176.292 176.094 0.031 0.000 1.035 67 V CA -0.753 61.564 62.300 0.029 0.000 0.873 67 V CB 1.694 33.531 31.823 0.024 0.000 0.992 67 V HN 0.626 nan 8.190 nan 0.000 0.428 68 V N 3.693 123.622 119.914 0.025 0.000 2.529 68 V HA 0.069 4.189 4.120 0.000 0.000 0.292 68 V C 1.397 177.504 176.094 0.022 0.000 1.028 68 V CA 1.202 63.517 62.300 0.025 0.000 1.074 68 V CB 1.145 32.979 31.823 0.019 0.000 0.958 68 V HN 1.102 nan 8.190 nan 0.000 0.481 69 S N 2.926 118.640 115.700 0.023 0.000 2.412 69 S HA 0.074 4.544 4.470 0.000 0.000 0.223 69 S C 0.438 175.046 174.600 0.012 0.000 1.048 69 S CA 0.758 58.968 58.200 0.016 0.000 0.954 69 S CB 0.117 63.326 63.200 0.014 0.000 0.840 69 S HN 1.013 nan 8.310 nan 0.000 0.503 70 D N -0.363 120.045 120.400 0.014 0.000 2.683 70 D HA 0.211 4.852 4.640 0.000 0.000 0.246 70 D C -1.155 175.153 176.300 0.013 0.000 1.238 70 D CA -0.642 53.364 54.000 0.011 0.000 0.759 70 D CB 0.523 41.327 40.800 0.008 0.000 1.349 70 D HN 0.192 nan 8.370 nan 0.000 0.426 71 I N 0.715 121.291 120.570 0.010 0.000 2.437 71 I HA 0.383 4.553 4.170 0.000 0.000 0.298 71 I C 0.248 176.370 176.117 0.008 0.000 0.984 71 I CA -0.792 60.514 61.300 0.010 0.000 1.214 71 I CB 1.566 39.571 38.000 0.008 0.000 1.365 71 I HN 0.324 nan 8.210 nan 0.000 0.469 72 L N 3.320 124.548 121.223 0.008 0.000 2.331 72 L HA 0.342 4.682 4.340 0.000 0.000 0.275 72 L C 1.675 178.548 176.870 0.005 0.000 1.022 72 L CA -0.331 54.514 54.840 0.007 0.000 0.812 72 L CB 1.571 43.635 42.059 0.009 0.000 1.257 72 L HN 0.837 nan 8.230 nan 0.000 0.435 73 E N 1.329 121.532 120.200 0.004 0.000 2.208 73 E HA -0.287 4.063 4.350 0.000 0.000 0.202 73 E C 1.130 177.731 176.600 0.003 0.000 1.014 73 E CA 1.990 58.392 56.400 0.003 0.000 0.819 73 E CB -0.733 28.969 29.700 0.002 0.000 0.735 73 E HN 0.872 nan 8.360 nan 0.000 0.469 74 D N -2.301 118.101 120.400 0.003 0.000 2.339 74 D HA 0.279 4.919 4.640 0.000 0.000 0.217 74 D C 1.403 177.703 176.300 0.000 0.000 1.050 74 D CA 0.852 54.853 54.000 0.002 0.000 0.856 74 D CB -0.057 40.744 40.800 0.002 0.000 0.922 74 D HN 0.960 nan 8.370 nan 0.000 0.518 75 G N 0.465 109.266 108.800 0.002 0.000 2.157 75 G HA2 -0.308 3.653 3.960 0.000 0.000 0.248 75 G HA3 -0.308 3.653 3.960 0.000 0.000 0.248 75 G C 0.183 175.083 174.900 0.000 0.000 0.979 75 G CA -0.108 44.992 45.100 0.000 0.000 0.650 75 G HN 0.457 nan 8.290 nan 0.000 0.529 76 R N -0.614 119.888 120.500 0.004 0.000 2.486 76 R HA 0.651 4.991 4.340 0.000 0.000 0.286 76 R C -0.003 176.305 176.300 0.013 0.000 0.999 76 R CA -0.572 55.533 56.100 0.008 0.000 0.993 76 R CB 1.856 32.162 30.300 0.010 0.000 1.084 76 R HN 0.088 nan 8.270 nan 0.000 0.487 77 V N 2.602 122.527 119.914 0.018 0.000 2.667 77 V HA 0.343 4.463 4.120 0.000 0.000 0.308 77 V C -0.307 175.809 176.094 0.037 0.000 1.048 77 V CA -0.883 61.430 62.300 0.023 0.000 0.928 77 V CB 2.103 33.937 31.823 0.019 0.000 1.004 77 V HN 0.420 nan 8.190 nan 0.000 0.444 78 V N 4.492 124.427 119.914 0.036 0.000 2.383 78 V HA 0.452 4.572 4.120 0.000 0.000 0.275 78 V C -0.159 175.968 176.094 0.055 0.000 1.036 78 V CA -0.300 62.029 62.300 0.048 0.000 0.889 78 V CB 1.651 33.491 31.823 0.029 0.000 0.985 78 V HN 0.609 nan 8.190 nan 0.000 0.459 79 V N 5.056 125.024 119.914 0.091 0.000 2.555 79 V HA 0.423 4.543 4.120 0.000 0.000 0.302 79 V C 0.016 176.179 176.094 0.116 0.000 1.038 79 V CA -1.071 61.286 62.300 0.094 0.000 0.887 79 V CB 2.046 33.931 31.823 0.104 0.000 0.991 79 V HN 0.846 nan 8.190 nan 0.000 0.434 80 K N 2.891 123.338 120.400 0.077 0.000 2.284 80 K HA 0.356 4.676 4.320 0.000 0.000 0.287 80 K C 0.217 176.879 176.600 0.105 0.000 1.081 80 K CA 0.029 56.357 56.287 0.069 0.000 0.910 80 K CB 0.809 33.328 32.500 0.033 0.000 1.088 80 K HN 0.722 nan 8.250 nan 0.000 0.478 81 S N 2.051 117.858 115.700 0.177 0.000 2.572 81 S HA -0.025 4.446 4.470 0.000 0.000 0.279 81 S C 1.235 175.897 174.600 0.102 0.000 1.341 81 S CA -0.133 58.173 58.200 0.177 0.000 1.043 81 S CB 0.694 64.087 63.200 0.320 0.000 0.887 81 S HN 0.768 nan 8.310 nan 0.000 0.516 82 S N 2.151 117.895 115.700 0.073 0.000 2.481 82 S HA -0.101 4.369 4.470 0.000 0.000 0.231 82 S C 1.740 176.372 174.600 0.052 0.000 0.996 82 S CA 1.111 59.341 58.200 0.049 0.000 0.942 82 S CB -1.036 62.184 63.200 0.034 0.000 0.768 82 S HN 0.933 nan 8.310 nan 0.000 0.520 83 T N -2.177 112.422 114.554 0.076 0.000 3.155 83 T HA 0.418 4.768 4.350 0.000 0.000 0.264 83 T C 1.574 176.316 174.700 0.070 0.000 1.160 83 T CA 1.038 63.184 62.100 0.077 0.000 1.075 83 T CB -0.535 68.396 68.868 0.105 0.000 0.921 83 T HN 0.960 nan 8.240 nan 0.000 0.533 84 G N 1.443 110.278 108.800 0.059 0.000 3.102 84 G HA2 -0.118 3.842 3.960 0.000 0.000 0.200 84 G HA3 -0.118 3.842 3.960 0.000 0.000 0.200 84 G C -2.372 172.520 174.900 -0.014 0.000 1.685 84 G CA -0.358 44.755 45.100 0.022 0.000 1.299 84 G HN 0.652 nan 8.290 nan 0.000 0.576 85 P HA 0.462 nan 4.420 nan 0.000 0.273 85 P C -0.500 176.629 177.300 -0.286 0.000 1.250 85 P CA 0.036 62.989 63.100 -0.246 0.000 0.793 85 P CB 0.485 31.886 31.700 -0.497 0.000 1.011 86 K N 0.543 120.711 120.400 -0.387 0.000 2.164 86 K HA 0.596 4.916 4.320 0.000 0.000 0.258 86 K C -0.792 175.544 176.600 -0.439 0.000 0.951 86 K CA -0.298 55.847 56.287 -0.236 0.000 0.844 86 K CB 0.967 33.393 32.500 -0.124 0.000 1.099 86 K HN 0.341 nan 8.250 nan 0.000 0.435 87 F N 0.119 120.068 119.950 -0.003 0.000 2.599 87 F HA 0.317 4.844 4.527 -0.000 0.000 0.311 87 F C -0.298 175.499 175.800 -0.004 0.000 1.076 87 F CA -1.158 56.840 58.000 -0.003 0.000 0.937 87 F CB 1.648 40.645 39.000 -0.004 0.000 1.282 87 F HN 0.030 nan 8.300 nan 0.000 0.460 88 V N 3.542 123.582 119.914 0.211 0.000 2.364 88 V HA 0.626 4.746 4.120 0.000 0.000 0.272 88 V C -0.438 175.717 176.094 0.102 0.000 1.036 88 V CA -0.576 61.793 62.300 0.115 0.000 0.880 88 V CB 1.103 32.968 31.823 0.070 0.000 0.991 88 V HN 0.617 nan 8.190 nan 0.000 0.460 89 V N 2.638 122.590 119.914 0.063 0.000 3.102 89 V HA 0.733 4.853 4.120 0.000 0.000 0.312 89 V C -0.388 175.709 176.094 0.004 0.000 1.135 89 V CA -1.012 61.302 62.300 0.023 0.000 1.022 89 V CB 2.412 34.237 31.823 0.004 0.000 1.056 89 V HN 0.630 nan 8.190 nan 0.000 0.436 90 N N 1.420 120.111 118.700 -0.015 0.000 2.408 90 N HA 0.637 5.377 4.740 0.000 0.000 0.260 90 N C -0.132 175.360 175.510 -0.029 0.000 1.242 90 N CA 0.241 53.277 53.050 -0.023 0.000 0.959 90 N CB 1.439 39.906 38.487 -0.034 0.000 1.201 90 N HN 1.108 nan 8.380 nan 0.000 0.511 91 T N -3.286 111.247 114.554 -0.036 0.000 2.887 91 T HA 0.343 4.693 4.350 0.000 0.000 0.288 91 T C 0.134 174.793 174.700 -0.069 0.000 1.021 91 T CA -0.916 61.161 62.100 -0.039 0.000 1.000 91 T CB 1.458 70.312 68.868 -0.024 0.000 1.034 91 T HN 0.288 nan 8.240 nan 0.000 0.467 92 S N 1.379 117.032 115.700 -0.078 0.000 2.552 92 S HA -0.016 4.454 4.470 0.000 0.000 0.289 92 S C 1.727 176.224 174.600 -0.172 0.000 1.304 92 S CA -0.036 58.074 58.200 -0.151 0.000 1.063 92 S CB 0.283 63.422 63.200 -0.103 0.000 0.848 92 S HN 0.883 nan 8.310 nan 0.000 0.499 93 Q N 3.627 123.248 119.800 -0.300 0.000 2.234 93 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 93 Q C 0.467 176.401 176.000 -0.110 0.000 0.980 93 Q CA 1.745 57.411 55.803 -0.229 0.000 0.869 93 Q CB -0.540 28.030 28.738 -0.281 0.000 0.912 93 Q HN 0.946 nan 8.270 nan 0.000 0.436 94 Y N 0.829 121.128 120.300 -0.002 0.000 2.529 94 Y HA 0.279 4.829 4.550 0.000 0.000 0.290 94 Y C 0.818 176.717 175.900 -0.001 0.000 1.177 94 Y CA -0.784 57.315 58.100 -0.001 0.000 1.305 94 Y CB 0.102 38.561 38.460 -0.002 0.000 1.047 94 Y HN 0.073 nan 8.280 nan 0.000 0.522 95 I N 1.551 122.182 120.570 0.103 0.000 2.342 95 I HA 0.026 4.196 4.170 0.000 0.000 0.291 95 I C 0.276 176.423 176.117 0.051 0.000 1.010 95 I CA -0.668 60.674 61.300 0.069 0.000 1.308 95 I CB 0.891 38.911 38.000 0.034 0.000 1.400 95 I HN 0.064 nan 8.210 nan 0.000 0.488 96 N N 4.815 123.543 118.700 0.047 0.000 2.412 96 N HA -0.082 4.659 4.740 0.000 0.000 0.279 96 N C 1.031 176.554 175.510 0.023 0.000 1.287 96 N CA 0.461 53.531 53.050 0.032 0.000 0.948 96 N CB 0.528 39.032 38.487 0.027 0.000 1.255 96 N HN 0.373 nan 8.380 nan 0.000 0.485 97 E N 2.229 122.441 120.200 0.019 0.000 2.273 97 E HA -0.242 4.108 4.350 0.000 0.000 0.198 97 E C 1.989 178.596 176.600 0.012 0.000 1.002 97 E CA 1.529 57.937 56.400 0.013 0.000 0.828 97 E CB -0.809 28.897 29.700 0.009 0.000 0.747 97 E HN 0.884 nan 8.360 nan 0.000 0.491 98 E N 0.999 121.207 120.200 0.013 0.000 2.070 98 E HA -0.324 4.026 4.350 0.000 0.000 0.197 98 E C 1.793 178.400 176.600 0.011 0.000 1.004 98 E CA 1.800 58.206 56.400 0.011 0.000 0.805 98 E CB -0.811 28.895 29.700 0.011 0.000 0.744 98 E HN 0.711 nan 8.360 nan 0.000 0.451 99 E N -0.697 119.511 120.200 0.013 0.000 2.338 99 E HA 0.094 4.444 4.350 0.000 0.000 0.197 99 E C 0.416 177.024 176.600 0.013 0.000 1.007 99 E CA -0.071 56.336 56.400 0.013 0.000 0.849 99 E CB -0.077 29.632 29.700 0.015 0.000 0.774 99 E HN 0.452 nan 8.360 nan 0.000 0.506 100 L N 3.189 124.419 121.223 0.012 0.000 2.454 100 L HA 0.141 4.481 4.340 0.000 0.000 0.284 100 L C 0.169 177.046 176.870 0.011 0.000 1.139 100 L CA 0.091 54.938 54.840 0.012 0.000 0.911 100 L CB -0.321 41.745 42.059 0.011 0.000 1.262 100 L HN 0.048 nan 8.230 nan 0.000 0.453 101 K N 3.049 123.455 120.400 0.011 0.000 2.509 101 K HA 0.686 5.006 4.320 0.000 0.000 0.266 101 K C -3.006 173.600 176.600 0.011 0.000 0.987 101 K CA -2.303 53.990 56.287 0.010 0.000 0.868 101 K CB 1.528 34.033 32.500 0.009 0.000 1.421 101 K HN -0.087 nan 8.250 nan 0.000 0.444 102 P HA -0.038 nan 4.420 nan 0.000 0.265 102 P C 0.644 177.950 177.300 0.010 0.000 1.187 102 P CA 1.694 64.800 63.100 0.010 0.000 0.766 102 P CB 0.344 32.049 31.700 0.008 0.000 0.820 103 G N 1.438 110.245 108.800 0.011 0.000 2.267 103 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 103 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 103 G C 0.490 175.397 174.900 0.012 0.000 0.998 103 G CA 0.068 45.175 45.100 0.011 0.000 0.620 103 G HN 0.873 nan 8.290 nan 0.000 0.529 104 A N 0.446 123.274 122.820 0.012 0.000 2.546 104 A HA 0.545 4.865 4.320 0.000 0.000 0.243 104 A C 0.782 178.375 177.584 0.015 0.000 1.063 104 A CA 0.919 52.964 52.037 0.013 0.000 0.757 104 A CB 0.094 19.102 19.000 0.013 0.000 0.991 104 A HN 0.767 nan 8.150 nan 0.000 0.503 105 R N 1.771 122.280 120.500 0.014 0.000 2.298 105 R HA 0.448 4.788 4.340 0.000 0.000 0.310 105 R C -0.403 175.905 176.300 0.014 0.000 1.068 105 R CA -0.081 56.028 56.100 0.014 0.000 0.957 105 R CB 0.401 30.709 30.300 0.013 0.000 1.003 105 R HN 0.731 nan 8.270 nan 0.000 0.454 106 V N 0.742 120.665 119.914 0.015 0.000 3.001 106 V HA 0.902 5.022 4.120 0.000 0.000 0.314 106 V C -0.703 175.397 176.094 0.010 0.000 1.099 106 V CA -1.168 61.140 62.300 0.013 0.000 0.989 106 V CB 1.875 33.706 31.823 0.014 0.000 1.040 106 V HN 0.837 nan 8.190 nan 0.000 0.434 107 A N 3.614 126.438 122.820 0.006 0.000 2.318 107 A HA 0.897 5.217 4.320 0.000 0.000 0.317 107 A C -0.773 176.806 177.584 -0.009 0.000 1.159 107 A CA -0.670 51.368 52.037 0.001 0.000 0.799 107 A CB 0.850 19.852 19.000 0.004 0.000 1.194 107 A HN 0.946 nan 8.150 nan 0.000 0.479 108 L N 2.482 123.692 121.223 -0.021 0.000 2.346 108 L HA 0.405 4.746 4.340 0.000 0.000 0.276 108 L C 0.529 177.370 176.870 -0.049 0.000 1.006 108 L CA -1.019 53.795 54.840 -0.042 0.000 0.817 108 L CB 1.534 43.554 42.059 -0.065 0.000 1.272 108 L HN 0.811 nan 8.230 nan 0.000 0.421 109 N N 2.225 120.893 118.700 -0.054 0.000 2.412 109 N HA -0.101 4.639 4.740 0.000 0.000 0.254 109 N C 0.541 176.004 175.510 -0.077 0.000 1.232 109 N CA 0.516 53.534 53.050 -0.055 0.000 0.880 109 N CB 1.252 39.706 38.487 -0.054 0.000 1.076 109 N HN 0.765 nan 8.380 nan 0.000 0.458 110 Q N 1.919 121.682 119.800 -0.062 0.000 2.187 110 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 110 Q C 0.849 176.797 176.000 -0.087 0.000 0.957 110 Q CA 0.934 56.695 55.803 -0.070 0.000 0.857 110 Q CB 0.278 28.989 28.738 -0.044 0.000 0.929 110 Q HN 0.624 nan 8.270 nan 0.000 0.453 111 Q N -0.455 119.300 119.800 -0.075 0.000 2.061 111 Q HA -0.052 4.288 4.340 0.000 0.000 0.195 111 Q C 2.160 178.100 176.000 -0.100 0.000 0.967 111 Q CA 1.984 57.742 55.803 -0.075 0.000 0.829 111 Q CB -0.574 28.134 28.738 -0.050 0.000 0.900 111 Q HN 0.500 nan 8.270 nan 0.000 0.450 112 T N -1.904 112.593 114.554 -0.095 0.000 3.067 112 T HA 0.166 4.516 4.350 0.000 0.000 0.257 112 T C 1.159 175.771 174.700 -0.147 0.000 1.105 112 T CA 0.078 62.117 62.100 -0.101 0.000 1.104 112 T CB 0.025 68.850 68.868 -0.073 0.000 0.925 112 T HN 0.276 nan 8.240 nan 0.000 0.498 113 L N -0.681 120.438 121.223 -0.173 0.000 4.429 113 L HA -0.190 4.151 4.340 0.000 0.000 0.422 113 L C 0.836 177.629 176.870 -0.129 0.000 1.149 113 L CA 0.003 54.714 54.840 -0.216 0.000 0.972 113 L CB -2.536 39.262 42.059 -0.435 0.000 2.059 113 L HN 0.596 nan 8.230 nan 0.000 0.870 114 A N 0.740 123.506 122.820 -0.091 0.000 2.511 114 A HA 0.403 4.723 4.320 0.000 0.000 0.242 114 A C 0.670 178.224 177.584 -0.049 0.000 1.069 114 A CA -0.184 51.816 52.037 -0.062 0.000 0.763 114 A CB 0.089 19.053 19.000 -0.059 0.000 1.001 114 A HN 0.293 nan 8.150 nan 0.000 0.498 115 I N 3.713 124.262 120.570 -0.035 0.000 2.671 115 I HA -0.037 4.133 4.170 0.000 0.000 0.285 115 I C 0.834 176.940 176.117 -0.017 0.000 1.148 115 I CA 0.048 61.336 61.300 -0.020 0.000 1.386 115 I CB 0.285 38.280 38.000 -0.009 0.000 1.406 115 I HN 0.460 nan 8.210 nan 0.000 0.540 116 V N 5.959 125.869 119.914 -0.007 0.000 3.085 116 V HA 0.072 4.192 4.120 0.000 0.000 0.245 116 V C 0.569 176.680 176.094 0.030 0.000 1.114 116 V CA 0.878 63.182 62.300 0.008 0.000 1.108 116 V CB -0.202 31.625 31.823 0.007 0.000 0.798 116 V HN 0.792 nan 8.190 nan 0.000 0.471 117 N N -1.380 117.333 118.700 0.022 0.000 2.277 117 N HA 0.544 5.284 4.740 0.000 0.000 0.286 117 N C -1.467 174.054 175.510 0.020 0.000 1.140 117 N CA -0.546 52.520 53.050 0.026 0.000 0.799 117 N CB 3.071 41.572 38.487 0.022 0.000 1.596 117 N HN -0.122 nan 8.380 nan 0.000 0.473 118 V N 2.221 122.148 119.914 0.021 0.000 2.439 118 V HA 0.403 4.523 4.120 0.000 0.000 0.282 118 V C -0.117 175.986 176.094 0.016 0.000 1.039 118 V CA -0.535 61.775 62.300 0.017 0.000 0.913 118 V CB 0.975 32.809 31.823 0.018 0.000 0.983 118 V HN 0.435 nan 8.190 nan 0.000 0.460 119 L N 6.480 127.711 121.223 0.013 0.000 2.334 119 L HA 0.532 4.873 4.340 0.000 0.000 0.275 119 L C -1.658 175.218 176.870 0.011 0.000 1.036 119 L CA -1.784 53.063 54.840 0.012 0.000 0.807 119 L CB 1.360 43.425 42.059 0.011 0.000 1.231 119 L HN 0.469 nan 8.230 nan 0.000 0.438 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.008 0.000 0.800 120 P CB 0.000 31.704 31.700 0.007 0.000 0.726