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 1kx4_1_D DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.597 176.600 -0.005 0.000 0.988 24 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 24 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 25 K N 0.961 121.358 120.400 -0.005 0.000 11.093 25 K HA -0.260 4.060 4.320 -0.000 0.000 0.522 25 K C -0.021 176.576 176.600 -0.005 0.000 0.412 25 K CA 2.483 58.767 56.287 -0.005 0.000 1.899 25 K CB -1.003 31.495 32.500 -0.004 0.000 0.786 25 K HN 0.563 nan 8.250 nan 0.000 1.241 26 R N 1.610 122.107 120.500 -0.005 0.000 2.419 26 R HA 0.239 4.579 4.340 -0.000 0.000 0.305 26 R C -0.765 175.531 176.300 -0.006 0.000 1.242 26 R CA -0.469 55.627 56.100 -0.005 0.000 1.105 26 R CB 0.322 30.619 30.300 -0.005 0.000 1.116 26 R HN 0.226 nan 8.270 nan 0.000 0.523 27 R N 2.966 123.462 120.500 -0.007 0.000 2.308 27 R HA 0.040 4.380 4.340 -0.000 0.000 0.305 27 R C -0.402 175.893 176.300 -0.009 0.000 1.053 27 R CA -0.201 55.894 56.100 -0.008 0.000 0.957 27 R CB 0.721 31.015 30.300 -0.009 0.000 1.022 27 R HN 0.412 nan 8.270 nan 0.000 0.461 28 K N 5.268 125.662 120.400 -0.009 0.000 1.985 28 K HA -0.041 4.279 4.320 -0.000 0.000 0.234 28 K C -0.477 176.117 176.600 -0.011 0.000 1.140 28 K CA 0.584 56.865 56.287 -0.009 0.000 1.141 28 K CB -0.657 31.837 32.500 -0.010 0.000 1.165 28 K HN 0.925 nan 8.250 nan 0.000 0.301 29 T N 1.782 116.330 114.554 -0.010 0.000 2.934 29 T HA -0.335 4.015 4.350 -0.000 0.000 0.118 29 T C 0.230 174.922 174.700 -0.014 0.000 1.635 29 T CA 1.230 63.323 62.100 -0.011 0.000 0.730 29 T CB -0.437 68.425 68.868 -0.011 0.000 0.824 29 T HN 0.847 nan 8.240 nan 0.000 0.383 30 R N 1.025 121.515 120.500 -0.016 0.000 3.776 30 R HA 0.203 4.543 4.340 -0.000 0.000 0.314 30 R C -0.304 175.982 176.300 -0.024 0.000 0.920 30 R CA -0.471 55.617 56.100 -0.020 0.000 1.117 30 R CB 0.470 30.758 30.300 -0.021 0.000 1.365 30 R HN 0.854 nan 8.270 nan 0.000 0.437 31 K N 2.401 122.787 120.400 -0.024 0.000 2.332 31 K HA 0.270 4.590 4.320 -0.000 0.000 0.246 31 K C -0.568 176.010 176.600 -0.037 0.000 1.066 31 K CA -0.444 55.828 56.287 -0.026 0.000 0.898 31 K CB 0.656 33.144 32.500 -0.020 0.000 1.192 31 K HN 0.528 nan 8.250 nan 0.000 0.509 32 E N 0.190 120.364 120.200 -0.044 0.000 2.677 32 E HA 0.099 4.449 4.350 -0.000 0.000 0.330 32 E C -1.818 174.732 176.600 -0.083 0.000 0.933 32 E CA -0.357 56.003 56.400 -0.067 0.000 0.797 32 E CB 1.294 30.945 29.700 -0.082 0.000 1.326 32 E HN 0.816 nan 8.360 nan 0.000 0.404 33 S N 2.732 118.390 115.700 -0.071 0.000 2.811 33 S HA 0.441 4.911 4.470 -0.000 0.000 0.311 33 S C -0.105 174.475 174.600 -0.034 0.000 1.152 33 S CA -0.564 57.611 58.200 -0.042 0.000 0.864 33 S CB 0.614 63.840 63.200 0.043 0.000 1.226 33 S HN 0.510 nan 8.310 nan 0.000 0.541 34 Y N 0.399 120.793 120.300 0.156 0.000 2.466 34 Y HA 0.395 4.945 4.550 0.000 0.000 0.272 34 Y C 2.462 178.495 175.900 0.222 0.000 1.169 34 Y CA 0.173 58.464 58.100 0.319 0.000 1.285 34 Y CB -0.546 38.043 38.460 0.215 0.000 1.078 34 Y HN 0.839 nan 8.280 nan 0.000 0.523 35 A N 1.416 124.357 122.820 0.202 0.000 1.929 35 A HA -0.302 4.018 4.320 -0.000 0.000 0.221 35 A C 2.175 179.799 177.584 0.066 0.000 1.211 35 A CA 2.653 54.757 52.037 0.111 0.000 0.657 35 A CB -1.146 17.872 19.000 0.029 0.000 0.827 35 A HN 0.666 nan 8.150 nan 0.000 0.462 36 I N -4.116 116.387 120.570 -0.112 0.000 2.286 36 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 36 I C 2.335 178.400 176.117 -0.087 0.000 1.104 36 I CA 1.650 62.852 61.300 -0.164 0.000 1.397 36 I CB -0.789 36.996 38.000 -0.358 0.000 1.072 36 I HN 0.344 nan 8.210 nan 0.000 0.417 37 Y N 1.510 121.894 120.300 0.140 0.000 2.333 37 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 37 Y C 2.643 178.629 175.900 0.142 0.000 1.144 37 Y CA 1.036 59.219 58.100 0.139 0.000 1.228 37 Y CB -0.985 37.577 38.460 0.170 0.000 0.985 37 Y HN -0.003 nan 8.280 nan 0.000 0.542 38 V N -0.805 119.293 119.914 0.307 0.000 2.244 38 V HA -0.311 3.809 4.120 -0.000 0.000 0.244 38 V C 2.019 178.222 176.094 0.183 0.000 1.042 38 V CA 1.869 64.306 62.300 0.228 0.000 1.006 38 V CB -0.909 31.047 31.823 0.222 0.000 0.641 38 V HN 0.352 nan 8.190 nan 0.000 0.446 39 Y N 1.186 121.523 120.300 0.063 0.000 2.181 39 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 39 Y C 2.482 178.408 175.900 0.043 0.000 1.179 39 Y CA 1.868 59.990 58.100 0.037 0.000 1.179 39 Y CB -0.284 38.180 38.460 0.007 0.000 0.973 39 Y HN 0.219 nan 8.280 nan 0.000 0.519 40 K N -0.984 119.452 120.400 0.061 0.000 2.002 40 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 40 K C 2.004 178.587 176.600 -0.028 0.000 1.048 40 K CA 1.796 58.084 56.287 0.003 0.000 0.930 40 K CB -0.605 31.942 32.500 0.077 0.000 0.714 40 K HN 0.148 nan 8.250 nan 0.000 0.438 41 V N 1.905 121.837 119.914 0.030 0.000 2.392 41 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 41 V C 2.217 178.305 176.094 -0.010 0.000 1.059 41 V CA 1.459 63.776 62.300 0.028 0.000 1.051 41 V CB -0.446 31.418 31.823 0.068 0.000 0.658 41 V HN 0.283 nan 8.190 nan 0.000 0.455 42 L N -0.037 121.153 121.223 -0.055 0.000 2.083 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 42 L C 2.348 179.151 176.870 -0.113 0.000 1.083 42 L CA 1.923 56.714 54.840 -0.081 0.000 0.752 42 L CB -0.726 41.246 42.059 -0.146 0.000 0.899 42 L HN 0.132 nan 8.230 nan 0.000 0.433 43 K N -0.202 120.073 120.400 -0.208 0.000 2.057 43 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 43 K C 2.044 178.597 176.600 -0.079 0.000 1.050 43 K CA 1.532 57.716 56.287 -0.170 0.000 0.935 43 K CB -0.510 31.869 32.500 -0.201 0.000 0.715 43 K HN 0.565 nan 8.250 nan 0.000 0.439 44 Q N 0.600 120.368 119.800 -0.054 0.000 2.234 44 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 44 Q C 1.905 177.883 176.000 -0.037 0.000 0.980 44 Q CA 1.650 57.433 55.803 -0.033 0.000 0.869 44 Q CB -0.072 28.658 28.738 -0.013 0.000 0.912 44 Q HN 0.288 nan 8.270 nan 0.000 0.436 45 V N -4.820 115.085 119.914 -0.015 0.000 3.570 45 V HA 0.163 4.283 4.120 -0.000 0.000 0.257 45 V C 0.039 176.033 176.094 -0.167 0.000 1.272 45 V CA 0.263 62.546 62.300 -0.028 0.000 1.079 45 V CB 0.152 32.036 31.823 0.102 0.000 0.829 45 V HN 0.169 nan 8.190 nan 0.000 0.454 46 H N 0.375 119.410 119.070 -0.058 0.000 2.562 46 H HA 0.429 4.985 4.556 -0.000 0.000 0.230 46 H C -2.403 172.884 175.328 -0.068 0.000 1.415 46 H CA -1.228 54.788 56.048 -0.053 0.000 1.454 46 H CB 1.314 31.049 29.762 -0.046 0.000 1.716 46 H HN 0.132 nan 8.280 nan 0.000 0.538 47 P HA -0.195 nan 4.420 nan 0.000 0.218 47 P C 0.348 177.642 177.300 -0.009 0.000 1.154 47 P CA 1.527 64.606 63.100 -0.034 0.000 0.872 47 P CB 0.338 32.014 31.700 -0.040 0.000 0.790 48 D N -2.639 117.771 120.400 0.016 0.000 2.358 48 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 48 D C -0.193 176.138 176.300 0.051 0.000 1.123 48 D CA 0.430 54.448 54.000 0.030 0.000 0.833 48 D CB -0.326 40.489 40.800 0.025 0.000 0.946 48 D HN 0.098 nan 8.370 nan 0.000 0.505 49 T N 0.126 114.718 114.554 0.063 0.000 2.794 49 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 49 T C 0.632 175.359 174.700 0.045 0.000 0.987 49 T CA -0.835 61.299 62.100 0.057 0.000 0.993 49 T CB 1.835 70.740 68.868 0.062 0.000 0.939 49 T HN 0.074 nan 8.240 nan 0.000 0.449 50 G N 1.397 110.239 108.800 0.069 0.000 2.583 50 G HA2 0.810 4.770 3.960 -0.000 0.000 0.280 50 G HA3 0.810 4.770 3.960 -0.000 0.000 0.280 50 G C -1.130 173.842 174.900 0.121 0.000 1.376 50 G CA -0.677 44.506 45.100 0.139 0.000 1.043 50 G HN 0.793 nan 8.290 nan 0.000 0.538 51 I N -0.343 120.319 120.570 0.152 0.000 2.680 51 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 51 I C 0.139 176.292 176.117 0.060 0.000 1.244 51 I CA -0.715 60.646 61.300 0.101 0.000 1.042 51 I CB 2.050 40.137 38.000 0.146 0.000 1.277 51 I HN 0.716 nan 8.210 nan 0.000 0.423 52 S N 3.788 119.508 115.700 0.033 0.000 2.614 52 S HA 0.214 4.684 4.470 -0.000 0.000 0.265 52 S C 1.263 175.871 174.600 0.013 0.000 1.303 52 S CA 0.164 58.373 58.200 0.016 0.000 1.000 52 S CB 1.589 64.794 63.200 0.010 0.000 0.935 52 S HN 0.834 nan 8.310 nan 0.000 0.551 53 S N 1.589 117.290 115.700 0.002 0.000 2.382 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 53 S C 1.601 176.208 174.600 0.011 0.000 1.027 53 S CA 0.968 59.169 58.200 0.001 0.000 0.991 53 S CB -0.647 62.549 63.200 -0.007 0.000 0.823 53 S HN 0.779 nan 8.310 nan 0.000 0.469 54 K N 1.546 121.952 120.400 0.010 0.000 2.057 54 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 54 K C 2.563 179.174 176.600 0.019 0.000 1.050 54 K CA 1.136 57.431 56.287 0.014 0.000 0.935 54 K CB -0.543 31.963 32.500 0.009 0.000 0.715 54 K HN 0.492 nan 8.250 nan 0.000 0.439 55 A N 1.006 123.836 122.820 0.017 0.000 1.972 55 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 55 A C 2.057 179.662 177.584 0.035 0.000 1.169 55 A CA 1.407 53.454 52.037 0.017 0.000 0.635 55 A CB -0.355 18.651 19.000 0.009 0.000 0.810 55 A HN 0.266 nan 8.150 nan 0.000 0.446 56 M N -0.627 118.999 119.600 0.044 0.000 2.200 56 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 56 M C 2.186 178.529 176.300 0.072 0.000 1.066 56 M CA 1.997 57.336 55.300 0.065 0.000 1.127 56 M CB -0.494 32.140 32.600 0.056 0.000 1.379 56 M HN 0.295 nan 8.290 nan 0.000 0.420 57 S N -0.052 115.681 115.700 0.054 0.000 2.368 57 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 57 S C 1.874 176.516 174.600 0.070 0.000 1.030 57 S CA 1.486 59.721 58.200 0.058 0.000 0.999 57 S CB -0.473 62.751 63.200 0.040 0.000 0.844 57 S HN 0.594 nan 8.310 nan 0.000 0.459 58 I N 1.171 121.776 120.570 0.058 0.000 2.286 58 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 58 I C 2.320 178.498 176.117 0.101 0.000 1.115 58 I CA 0.944 62.281 61.300 0.063 0.000 1.392 58 I CB -0.232 37.785 38.000 0.029 0.000 1.065 58 I HN 0.344 nan 8.210 nan 0.000 0.418 59 M N -0.098 119.561 119.600 0.099 0.000 2.229 59 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 59 M C 1.985 178.399 176.300 0.190 0.000 1.063 59 M CA 1.524 56.914 55.300 0.150 0.000 1.114 59 M CB -1.625 31.048 32.600 0.121 0.000 1.387 59 M HN 0.249 nan 8.290 nan 0.000 0.420 60 N N 0.279 119.075 118.700 0.159 0.000 2.188 60 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 60 N C 1.614 177.208 175.510 0.140 0.000 1.018 60 N CA 1.542 54.698 53.050 0.177 0.000 0.858 60 N CB 0.104 38.693 38.487 0.170 0.000 0.989 60 N HN 0.134 nan 8.380 nan 0.000 0.426 61 S N -0.358 115.420 115.700 0.130 0.000 2.356 61 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 61 S C 1.538 176.211 174.600 0.122 0.000 1.032 61 S CA 0.875 59.142 58.200 0.111 0.000 1.005 61 S CB -0.562 62.700 63.200 0.104 0.000 0.867 61 S HN 0.482 nan 8.310 nan 0.000 0.449 62 F N 2.712 122.666 119.950 0.006 0.000 2.065 62 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 62 F C 2.121 177.899 175.800 -0.036 0.000 1.112 62 F CA 1.250 59.244 58.000 -0.009 0.000 1.212 62 F CB -0.800 38.193 39.000 -0.012 0.000 0.975 62 F HN -0.024 nan 8.300 nan 0.000 0.476 63 V N 1.047 120.834 119.914 -0.211 0.000 2.295 63 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 63 V C 2.359 178.259 176.094 -0.323 0.000 1.049 63 V CA 2.233 64.262 62.300 -0.451 0.000 1.024 63 V CB -0.874 30.581 31.823 -0.614 0.000 0.648 63 V HN 0.394 nan 8.190 nan 0.000 0.447 64 N N 0.130 118.749 118.700 -0.134 0.000 2.120 64 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 64 N C 1.709 177.237 175.510 0.029 0.000 1.024 64 N CA 1.791 54.840 53.050 -0.002 0.000 0.852 64 N CB -0.423 38.099 38.487 0.058 0.000 1.003 64 N HN 0.577 nan 8.380 nan 0.000 0.424 65 D N 0.857 121.239 120.400 -0.030 0.000 2.084 65 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 65 D C 1.973 178.226 176.300 -0.078 0.000 0.990 65 D CA 0.737 54.722 54.000 -0.025 0.000 0.826 65 D CB -0.168 40.627 40.800 -0.008 0.000 0.971 65 D HN -0.062 nan 8.370 nan 0.000 0.453 66 V N 0.424 120.196 119.914 -0.237 0.000 2.343 66 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 66 V C 2.345 178.360 176.094 -0.132 0.000 1.051 66 V CA 1.806 63.950 62.300 -0.260 0.000 1.036 66 V CB -0.839 30.678 31.823 -0.510 0.000 0.654 66 V HN 0.252 nan 8.190 nan 0.000 0.451 67 F N 1.396 121.213 119.950 -0.221 0.000 2.065 67 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 67 F C 2.457 178.202 175.800 -0.091 0.000 1.112 67 F CA 2.358 60.273 58.000 -0.143 0.000 1.212 67 F CB -0.266 38.668 39.000 -0.109 0.000 0.975 67 F HN 0.214 nan 8.300 nan 0.000 0.476 68 E N 0.178 120.484 120.200 0.177 0.000 2.058 68 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 68 E C 2.300 178.854 176.600 -0.077 0.000 0.997 68 E CA 1.505 57.950 56.400 0.075 0.000 0.801 68 E CB -0.285 29.497 29.700 0.137 0.000 0.746 68 E HN 0.511 nan 8.360 nan 0.000 0.450 69 R N 0.507 120.965 120.500 -0.070 0.000 2.083 69 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 69 R C 2.499 178.724 176.300 -0.126 0.000 1.137 69 R CA 1.255 57.308 56.100 -0.078 0.000 0.951 69 R CB -0.447 29.815 30.300 -0.063 0.000 0.851 69 R HN 0.212 nan 8.270 nan 0.000 0.434 70 I N 0.713 121.174 120.570 -0.181 0.000 2.179 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 70 I C 2.650 178.614 176.117 -0.254 0.000 1.088 70 I CA 1.326 62.502 61.300 -0.206 0.000 1.357 70 I CB -0.445 37.420 38.000 -0.226 0.000 1.051 70 I HN 0.204 nan 8.210 nan 0.000 0.409 71 A N 0.848 123.435 122.820 -0.387 0.000 1.969 71 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 71 A C 2.416 179.873 177.584 -0.211 0.000 1.169 71 A CA 1.710 53.527 52.037 -0.367 0.000 0.635 71 A CB -1.323 17.338 19.000 -0.564 0.000 0.810 71 A HN 0.473 nan 8.150 nan 0.000 0.445 72 G N -0.560 108.143 108.800 -0.161 0.000 2.422 72 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 72 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 72 G C 1.467 176.304 174.900 -0.105 0.000 1.146 72 G CA 0.968 46.010 45.100 -0.097 0.000 0.769 72 G HN 0.484 nan 8.290 nan 0.000 0.547 73 E N 0.811 120.943 120.200 -0.113 0.000 2.028 73 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 73 E C 3.046 179.558 176.600 -0.148 0.000 0.988 73 E CA 0.987 57.322 56.400 -0.110 0.000 0.799 73 E CB -0.612 29.039 29.700 -0.082 0.000 0.755 73 E HN 0.303 nan 8.360 nan 0.000 0.447 74 A N 1.153 123.883 122.820 -0.149 0.000 1.917 74 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 74 A C 2.418 179.891 177.584 -0.186 0.000 1.182 74 A CA 2.263 54.207 52.037 -0.155 0.000 0.633 74 A CB -0.757 18.148 19.000 -0.159 0.000 0.819 74 A HN 0.265 nan 8.150 nan 0.000 0.448 75 S N -0.770 114.823 115.700 -0.178 0.000 2.368 75 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 75 S C 2.189 176.672 174.600 -0.195 0.000 1.030 75 S CA 1.502 59.593 58.200 -0.182 0.000 0.999 75 S CB -0.325 62.828 63.200 -0.078 0.000 0.844 75 S HN 0.648 nan 8.310 nan 0.000 0.459 76 R N 0.149 120.504 120.500 -0.241 0.000 2.075 76 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 76 R C 2.212 177.996 176.300 -0.860 0.000 1.126 76 R CA 1.065 56.823 56.100 -0.571 0.000 0.963 76 R CB -0.437 29.484 30.300 -0.631 0.000 0.858 76 R HN 0.346 nan 8.270 nan 0.000 0.435 77 L N 0.728 121.678 121.223 -0.455 0.000 2.012 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 77 L C 2.585 179.357 176.870 -0.163 0.000 1.073 77 L CA 2.010 56.717 54.840 -0.221 0.000 0.748 77 L CB -1.583 40.412 42.059 -0.106 0.000 0.891 77 L HN 0.197 nan 8.230 nan 0.000 0.431 78 A N -0.987 121.703 122.820 -0.216 0.000 1.865 78 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 78 A C 2.168 179.645 177.584 -0.178 0.000 1.191 78 A CA 1.673 53.581 52.037 -0.214 0.000 0.623 78 A CB -0.793 18.014 19.000 -0.321 0.000 0.826 78 A HN 0.484 nan 8.150 nan 0.000 0.444 79 H N -1.605 117.388 119.070 -0.128 0.000 2.293 79 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 79 H C 2.111 177.486 175.328 0.079 0.000 1.082 79 H CA 1.808 57.824 56.048 -0.053 0.000 1.308 79 H CB -0.798 28.907 29.762 -0.095 0.000 1.375 79 H HN 0.763 nan 8.280 nan 0.000 0.495 80 Y N 1.075 121.445 120.300 0.118 0.000 2.139 80 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 80 Y C 1.834 177.755 175.900 0.034 0.000 1.179 80 Y CA 0.580 58.714 58.100 0.058 0.000 1.161 80 Y CB -0.048 38.432 38.460 0.034 0.000 0.970 80 Y HN 0.218 nan 8.280 nan 0.000 0.511 81 N N 0.565 119.373 118.700 0.180 0.000 2.322 81 N HA 0.009 4.749 4.740 -0.000 0.000 0.216 81 N C -0.431 175.115 175.510 0.059 0.000 1.144 81 N CA 0.204 53.310 53.050 0.094 0.000 0.830 81 N CB 0.133 38.656 38.487 0.060 0.000 1.034 81 N HN 0.280 nan 8.380 nan 0.000 0.484 82 K N 0.943 121.389 120.400 0.077 0.000 3.311 82 K HA -0.218 4.102 4.320 -0.000 0.000 0.270 82 K C -0.478 176.134 176.600 0.020 0.000 0.927 82 K CA 0.754 57.075 56.287 0.057 0.000 0.706 82 K CB -0.933 31.597 32.500 0.051 0.000 1.418 82 K HN 0.332 nan 8.250 nan 0.000 0.459 83 R N -0.473 120.020 120.500 -0.012 0.000 2.670 83 R HA 0.254 4.594 4.340 -0.000 0.000 0.289 83 R C 0.515 176.770 176.300 -0.075 0.000 0.965 83 R CA -0.640 55.437 56.100 -0.037 0.000 0.899 83 R CB 1.517 31.791 30.300 -0.042 0.000 1.173 83 R HN -0.008 nan 8.270 nan 0.000 0.456 84 S N 0.310 115.976 115.700 -0.056 0.000 2.605 84 S HA -0.002 4.468 4.470 -0.000 0.000 0.217 84 S C 0.384 174.937 174.600 -0.078 0.000 0.958 84 S CA 0.073 58.235 58.200 -0.065 0.000 0.919 84 S CB 0.143 63.325 63.200 -0.030 0.000 0.780 84 S HN 0.757 nan 8.310 nan 0.000 0.507 85 T N -0.660 113.843 114.554 -0.084 0.000 2.912 85 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 85 T C -0.650 173.994 174.700 -0.093 0.000 1.052 85 T CA -0.682 61.372 62.100 -0.077 0.000 0.996 85 T CB 1.233 70.072 68.868 -0.048 0.000 1.070 85 T HN 0.043 nan 8.240 nan 0.000 0.465 86 I N 3.920 124.435 120.570 -0.092 0.000 2.306 86 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 86 I C 1.145 177.218 176.117 -0.074 0.000 1.036 86 I CA -0.417 60.824 61.300 -0.098 0.000 1.221 86 I CB 0.969 38.902 38.000 -0.112 0.000 1.385 86 I HN 0.970 nan 8.210 nan 0.000 0.472 87 T N 0.782 115.297 114.554 -0.065 0.000 2.892 87 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 87 T C 1.264 175.932 174.700 -0.053 0.000 1.004 87 T CA -0.117 61.954 62.100 -0.049 0.000 0.950 87 T CB 1.327 70.175 68.868 -0.034 0.000 1.309 87 T HN 0.494 nan 8.240 nan 0.000 0.592 88 S N -1.042 114.634 115.700 -0.040 0.000 2.522 88 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 88 S C 1.981 176.559 174.600 -0.038 0.000 0.986 88 S CA 0.228 58.403 58.200 -0.042 0.000 0.929 88 S CB -0.583 62.600 63.200 -0.029 0.000 0.769 88 S HN 0.721 nan 8.310 nan 0.000 0.529 89 R N 1.039 121.519 120.500 -0.033 0.000 2.073 89 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 89 R C 1.848 178.124 176.300 -0.039 0.000 1.120 89 R CA 1.428 57.511 56.100 -0.029 0.000 0.967 89 R CB -0.121 30.166 30.300 -0.022 0.000 0.862 89 R HN 0.361 nan 8.270 nan 0.000 0.436 90 E N 0.193 120.360 120.200 -0.054 0.000 2.208 90 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 90 E C 1.688 178.241 176.600 -0.079 0.000 0.988 90 E CA 0.621 56.980 56.400 -0.069 0.000 0.828 90 E CB 0.081 29.725 29.700 -0.092 0.000 0.763 90 E HN 0.263 nan 8.360 nan 0.000 0.478 91 I N 0.737 121.259 120.570 -0.081 0.000 2.252 91 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 91 I C 2.377 178.452 176.117 -0.070 0.000 1.102 91 I CA 1.317 62.562 61.300 -0.093 0.000 1.385 91 I CB -0.968 36.976 38.000 -0.093 0.000 1.064 91 I HN 0.258 nan 8.210 nan 0.000 0.414 92 Q N 0.577 120.346 119.800 -0.050 0.000 1.993 92 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 92 Q C 2.250 178.231 176.000 -0.031 0.000 0.984 92 Q CA 2.861 58.643 55.803 -0.035 0.000 0.837 92 Q CB -0.116 28.608 28.738 -0.023 0.000 0.902 92 Q HN 0.498 nan 8.270 nan 0.000 0.423 93 T N -1.410 113.127 114.554 -0.029 0.000 3.035 93 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 93 T C 1.603 176.287 174.700 -0.026 0.000 1.109 93 T CA 1.017 63.104 62.100 -0.021 0.000 1.119 93 T CB -0.173 68.689 68.868 -0.011 0.000 0.900 93 T HN 0.385 nan 8.240 nan 0.000 0.503 94 A N 0.737 123.530 122.820 -0.045 0.000 1.897 94 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 94 A C 2.565 180.119 177.584 -0.050 0.000 1.181 94 A CA 1.437 53.440 52.037 -0.056 0.000 0.620 94 A CB -0.909 18.038 19.000 -0.089 0.000 0.821 94 A HN 0.441 nan 8.150 nan 0.000 0.443 95 V N 0.194 120.078 119.914 -0.049 0.000 2.407 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 95 V C 2.605 178.684 176.094 -0.024 0.000 1.055 95 V CA 2.146 64.423 62.300 -0.039 0.000 1.049 95 V CB -0.795 31.008 31.823 -0.034 0.000 0.662 95 V HN 0.517 nan 8.190 nan 0.000 0.455 96 R N -0.571 119.917 120.500 -0.020 0.000 2.115 96 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 96 R C 2.188 178.482 176.300 -0.009 0.000 1.100 96 R CA 1.079 57.171 56.100 -0.013 0.000 0.980 96 R CB -0.258 30.036 30.300 -0.011 0.000 0.875 96 R HN 0.426 nan 8.270 nan 0.000 0.445 97 L N -0.124 121.094 121.223 -0.009 0.000 2.131 97 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 97 L C 2.203 179.071 176.870 -0.005 0.000 1.087 97 L CA 0.541 55.379 54.840 -0.003 0.000 0.767 97 L CB -0.202 41.858 42.059 0.002 0.000 0.917 97 L HN 0.122 nan 8.230 nan 0.000 0.441 98 L N -0.584 120.631 121.223 -0.013 0.000 2.095 98 L HA 0.074 4.414 4.340 -0.000 0.000 0.204 98 L C 0.775 177.644 176.870 -0.002 0.000 1.080 98 L CA 1.170 56.003 54.840 -0.013 0.000 0.759 98 L CB 0.141 42.182 42.059 -0.030 0.000 0.914 98 L HN -0.024 nan 8.230 nan 0.000 0.439 99 L N 1.666 122.887 121.223 -0.003 0.000 2.312 99 L HA 0.359 4.699 4.340 -0.000 0.000 0.281 99 L C -1.933 174.940 176.870 0.005 0.000 1.070 99 L CA -2.031 52.814 54.840 0.008 0.000 0.805 99 L CB 0.548 42.614 42.059 0.011 0.000 1.174 99 L HN 0.045 nan 8.230 nan 0.000 0.434 100 P HA 0.062 nan 4.420 nan 0.000 0.274 100 P C 0.723 178.015 177.300 -0.013 0.000 1.246 100 P CA -0.163 62.938 63.100 0.001 0.000 0.795 100 P CB 0.734 32.439 31.700 0.008 0.000 1.006 101 G N 1.444 110.232 108.800 -0.021 0.000 3.665 101 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.251 101 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.251 101 G C 1.351 176.207 174.900 -0.074 0.000 0.940 101 G CA 1.693 46.769 45.100 -0.040 0.000 0.741 101 G HN 0.566 nan 8.290 nan 0.000 1.302 102 E N -0.324 119.819 120.200 -0.095 0.000 2.077 102 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 102 E C 2.617 179.085 176.600 -0.221 0.000 0.989 102 E CA 0.632 56.912 56.400 -0.201 0.000 0.800 102 E CB -0.433 29.173 29.700 -0.155 0.000 0.746 102 E HN 0.280 nan 8.360 nan 0.000 0.452 103 L N 0.024 121.212 121.223 -0.058 0.000 2.079 103 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 103 L C 2.133 179.015 176.870 0.019 0.000 1.081 103 L CA 1.996 56.854 54.840 0.030 0.000 0.752 103 L CB -1.222 40.868 42.059 0.053 0.000 0.896 103 L HN 0.197 nan 8.230 nan 0.000 0.433 104 A N -1.040 121.770 122.820 -0.018 0.000 1.873 104 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 104 A C 2.432 180.004 177.584 -0.019 0.000 1.186 104 A CA 1.750 53.780 52.037 -0.012 0.000 0.616 104 A CB -0.495 18.493 19.000 -0.019 0.000 0.823 104 A HN 0.377 nan 8.150 nan 0.000 0.442 105 K N -0.841 119.516 120.400 -0.072 0.000 2.020 105 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 105 K C 1.893 178.491 176.600 -0.002 0.000 1.050 105 K CA 2.068 58.309 56.287 -0.078 0.000 0.929 105 K CB -0.385 32.014 32.500 -0.169 0.000 0.714 105 K HN 0.771 nan 8.250 nan 0.000 0.443 106 H N -0.760 118.315 119.070 0.009 0.000 2.293 106 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 106 H C 2.116 177.450 175.328 0.009 0.000 1.082 106 H CA 0.943 56.997 56.048 0.010 0.000 1.308 106 H CB -0.038 29.733 29.762 0.014 0.000 1.375 106 H HN 0.402 nan 8.280 nan 0.000 0.495 107 A N 0.663 123.568 122.820 0.141 0.000 1.948 107 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 107 A C 2.521 180.132 177.584 0.044 0.000 1.177 107 A CA 1.757 53.838 52.037 0.073 0.000 0.636 107 A CB -0.834 18.194 19.000 0.046 0.000 0.815 107 A HN 0.244 nan 8.150 nan 0.000 0.449 108 V N -0.266 119.670 119.914 0.037 0.000 2.809 108 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 108 V C 2.613 178.725 176.094 0.031 0.000 1.080 108 V CA 1.987 64.300 62.300 0.021 0.000 1.102 108 V CB -0.457 31.373 31.823 0.011 0.000 0.705 108 V HN 0.562 nan 8.190 nan 0.000 0.475 109 S N -0.385 115.347 115.700 0.053 0.000 2.362 109 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 109 S C 1.979 176.603 174.600 0.039 0.000 1.032 109 S CA 0.943 59.175 58.200 0.054 0.000 0.973 109 S CB -0.179 63.072 63.200 0.085 0.000 0.849 109 S HN 0.582 nan 8.310 nan 0.000 0.465 110 E N 1.206 121.430 120.200 0.040 0.000 2.106 110 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 110 E C 2.272 178.884 176.600 0.019 0.000 0.984 110 E CA 1.091 57.507 56.400 0.026 0.000 0.806 110 E CB -0.876 28.839 29.700 0.024 0.000 0.750 110 E HN 0.530 nan 8.360 nan 0.000 0.458 111 G N 0.883 109.692 108.800 0.015 0.000 2.414 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 111 G C 1.715 176.620 174.900 0.008 0.000 1.188 111 G CA 1.432 46.533 45.100 0.003 0.000 0.783 111 G HN 0.239 nan 8.290 nan 0.000 0.537 112 T N 0.766 115.328 114.554 0.014 0.000 2.759 112 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 112 T C 2.336 177.052 174.700 0.026 0.000 1.042 112 T CA 1.485 63.596 62.100 0.018 0.000 1.140 112 T CB -0.127 68.751 68.868 0.018 0.000 0.864 112 T HN 0.309 nan 8.240 nan 0.000 0.455 113 K N 1.023 121.439 120.400 0.027 0.000 2.025 113 K HA 0.082 4.402 4.320 -0.000 0.000 0.207 113 K C 2.753 179.378 176.600 0.042 0.000 1.049 113 K CA 1.091 57.397 56.287 0.031 0.000 0.933 113 K CB -0.310 32.206 32.500 0.027 0.000 0.714 113 K HN 0.265 nan 8.250 nan 0.000 0.438 114 A N 1.205 124.047 122.820 0.038 0.000 1.883 114 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 114 A C 2.395 180.029 177.584 0.083 0.000 1.186 114 A CA 1.698 53.764 52.037 0.049 0.000 0.624 114 A CB -0.845 18.166 19.000 0.018 0.000 0.822 114 A HN 0.083 nan 8.150 nan 0.000 0.444 115 V N -0.350 119.601 119.914 0.061 0.000 2.407 115 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 115 V C 2.735 178.906 176.094 0.128 0.000 1.055 115 V CA 2.445 64.805 62.300 0.099 0.000 1.049 115 V CB -1.225 30.630 31.823 0.053 0.000 0.662 115 V HN 0.630 nan 8.190 nan 0.000 0.455 116 T N -0.381 114.221 114.554 0.080 0.000 2.674 116 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 116 T C 1.952 176.690 174.700 0.062 0.000 1.039 116 T CA 1.960 64.097 62.100 0.060 0.000 1.150 116 T CB -0.179 68.712 68.868 0.039 0.000 0.864 116 T HN 0.481 nan 8.240 nan 0.000 0.427 117 K N -0.033 120.409 120.400 0.071 0.000 2.002 117 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 117 K C 2.235 178.881 176.600 0.078 0.000 1.048 117 K CA 1.481 57.806 56.287 0.063 0.000 0.930 117 K CB -0.472 32.067 32.500 0.066 0.000 0.714 117 K HN 0.368 nan 8.250 nan 0.000 0.438 118 Y N 2.075 122.378 120.300 0.006 0.000 2.139 118 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 118 Y C 2.318 178.220 175.900 0.005 0.000 1.179 118 Y CA 2.749 60.852 58.100 0.006 0.000 1.161 118 Y CB -0.847 37.616 38.460 0.005 0.000 0.970 118 Y HN 0.371 nan 8.280 nan 0.000 0.511 119 T N -3.075 111.440 114.554 -0.066 0.000 2.867 119 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 119 T C 2.051 176.657 174.700 -0.157 0.000 1.057 119 T CA 1.347 63.351 62.100 -0.161 0.000 1.136 119 T CB -0.841 68.026 68.868 -0.003 0.000 0.874 119 T HN 0.341 nan 8.240 nan 0.000 0.466 120 S N 2.495 118.142 115.700 -0.088 0.000 2.354 120 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 120 S C 1.554 176.094 174.600 -0.101 0.000 1.035 120 S CA 0.722 58.881 58.200 -0.068 0.000 1.037 120 S CB -1.043 62.137 63.200 -0.032 0.000 0.956 120 S HN 0.927 nan 8.310 nan 0.000 0.428 121 A N 2.640 125.389 122.820 -0.118 0.000 2.519 121 A HA 0.135 4.455 4.320 -0.000 0.000 0.275 121 A C 0.356 177.849 177.584 -0.152 0.000 1.082 121 A CA 0.715 52.681 52.037 -0.119 0.000 0.841 121 A CB -0.459 18.474 19.000 -0.112 0.000 0.984 121 A HN 0.455 nan 8.150 nan 0.000 0.531 122 K N 0.000 120.342 120.400 -0.097 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 122 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543