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 3pyt_1_O DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.466 176.600 -0.224 0.000 0.988 11 K CA 0.000 56.100 56.287 -0.312 0.000 0.838 11 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 12 F N -0.833 119.088 119.950 -0.048 0.000 0.658 12 F HA 0.011 4.538 4.527 0.000 0.000 0.201 12 F C 0.762 176.537 175.800 -0.042 0.000 0.819 12 F CA 0.622 58.587 58.000 -0.058 0.000 2.872 12 F CB -1.905 37.061 39.000 -0.058 0.000 3.835 12 F HN 0.669 nan 8.300 nan 0.000 0.191 13 R N 1.305 121.853 120.500 0.080 0.000 2.190 13 R HA -0.213 4.127 4.340 -0.000 0.000 0.255 13 R C 1.405 177.795 176.300 0.149 0.000 1.143 13 R CA 2.401 58.562 56.100 0.102 0.000 0.965 13 R CB -1.697 28.593 30.300 -0.017 0.000 0.889 13 R HN 0.353 nan 8.270 nan 0.000 0.448 14 V N 1.747 121.723 119.914 0.104 0.000 2.250 14 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 14 V C 2.648 178.782 176.094 0.067 0.000 1.060 14 V CA 2.456 64.798 62.300 0.070 0.000 1.030 14 V CB -0.830 31.022 31.823 0.048 0.000 0.643 14 V HN 0.408 nan 8.190 nan 0.000 0.445 15 R N 0.730 121.275 120.500 0.075 0.000 2.119 15 R HA -0.200 4.140 4.340 -0.000 0.000 0.246 15 R C 2.180 178.484 176.300 0.007 0.000 1.146 15 R CA 1.835 57.939 56.100 0.007 0.000 0.962 15 R CB -0.869 29.399 30.300 -0.054 0.000 0.863 15 R HN 0.640 nan 8.270 nan 0.000 0.442 16 N N 0.912 119.648 118.700 0.060 0.000 2.069 16 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 16 N C 1.909 177.440 175.510 0.036 0.000 1.031 16 N CA 1.091 54.171 53.050 0.050 0.000 0.852 16 N CB -0.291 38.264 38.487 0.114 0.000 1.018 16 N HN 0.283 nan 8.380 nan 0.000 0.423 17 R N 0.677 121.205 120.500 0.046 0.000 2.091 17 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 17 R C 2.144 178.458 176.300 0.024 0.000 1.136 17 R CA 1.041 57.161 56.100 0.033 0.000 0.959 17 R CB -0.013 30.308 30.300 0.035 0.000 0.856 17 R HN 0.163 nan 8.270 nan 0.000 0.437 18 I N 1.020 121.603 120.570 0.021 0.000 2.163 18 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 18 I C 1.967 178.089 176.117 0.008 0.000 1.081 18 I CA 1.447 62.757 61.300 0.017 0.000 1.353 18 I CB -1.338 36.667 38.000 0.009 0.000 1.054 18 I HN 0.124 nan 8.210 nan 0.000 0.407 19 K N 0.556 120.954 120.400 -0.004 0.000 2.127 19 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 19 K C 2.216 178.815 176.600 -0.002 0.000 1.047 19 K CA 1.156 57.437 56.287 -0.011 0.000 0.927 19 K CB -0.263 32.222 32.500 -0.026 0.000 0.716 19 K HN 0.262 nan 8.250 nan 0.000 0.450 20 R N 0.484 120.986 120.500 0.004 0.000 2.105 20 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 20 R C 2.304 178.608 176.300 0.007 0.000 1.135 20 R CA 1.541 57.645 56.100 0.006 0.000 0.967 20 R CB -0.931 29.375 30.300 0.010 0.000 0.861 20 R HN 0.297 nan 8.270 nan 0.000 0.442 21 T N -0.916 113.645 114.554 0.011 0.000 2.699 21 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 21 T C 1.469 176.175 174.700 0.011 0.000 1.036 21 T CA 1.908 64.016 62.100 0.013 0.000 1.147 21 T CB -0.096 68.784 68.868 0.019 0.000 0.862 21 T HN 0.644 nan 8.240 nan 0.000 0.446 22 G N -0.253 108.553 108.800 0.009 0.000 4.077 22 G HA2 0.027 3.987 3.960 -0.000 0.000 0.199 22 G HA3 0.027 3.987 3.960 -0.000 0.000 0.199 22 G C 0.051 174.955 174.900 0.007 0.000 1.302 22 G CA -0.538 44.566 45.100 0.007 0.000 0.918 22 G HN 0.404 nan 8.290 nan 0.000 0.369 23 R N -0.732 119.775 120.500 0.011 0.000 2.680 23 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 23 R C -0.738 175.574 176.300 0.019 0.000 1.026 23 R CA -0.744 55.363 56.100 0.012 0.000 0.889 23 R CB 1.555 31.863 30.300 0.013 0.000 1.241 23 R HN 0.604 nan 8.270 nan 0.000 0.463 24 L N 1.559 122.793 121.223 0.018 0.000 3.315 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.667 24 L C -0.080 176.811 176.870 0.034 0.000 1.285 24 L CA 0.316 55.172 54.840 0.027 0.000 1.127 24 L CB -1.138 40.942 42.059 0.035 0.000 1.759 24 L HN 0.642 nan 8.230 nan 0.000 0.886 25 R N 1.838 122.349 120.500 0.018 0.000 2.438 25 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 25 R C -0.017 176.294 176.300 0.018 0.000 1.077 25 R CA -0.551 55.555 56.100 0.009 0.000 1.034 25 R CB 0.882 31.171 30.300 -0.019 0.000 0.993 25 R HN 0.427 nan 8.270 nan 0.000 0.459 26 L N 4.531 125.765 121.223 0.017 0.000 2.360 26 L HA 0.243 4.583 4.340 -0.000 0.000 0.265 26 L C -0.780 176.051 176.870 -0.065 0.000 1.066 26 L CA -0.204 54.657 54.840 0.035 0.000 0.929 26 L CB 1.262 43.420 42.059 0.165 0.000 1.306 26 L HN 0.711 nan 8.230 nan 0.000 0.434 27 S N 3.059 118.745 115.700 -0.024 0.000 3.065 27 S HA 0.100 4.570 4.470 -0.000 0.000 0.311 27 S C 0.305 174.940 174.600 0.059 0.000 1.204 27 S CA -0.403 57.782 58.200 -0.025 0.000 1.040 27 S CB 0.121 63.320 63.200 -0.001 0.000 1.436 27 S HN 0.387 nan 8.310 nan 0.000 0.532 28 V N 5.599 125.524 119.914 0.019 0.000 2.341 28 V HA 0.121 4.241 4.120 -0.000 0.000 0.248 28 V C 0.073 176.378 176.094 0.351 0.000 1.107 28 V CA -0.182 62.216 62.300 0.164 0.000 1.069 28 V CB -1.173 30.736 31.823 0.144 0.000 1.177 28 V HN 0.698 nan 8.190 nan 0.000 0.492 29 F N 6.304 126.373 119.950 0.200 0.000 2.371 29 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 29 F C 0.478 176.352 175.800 0.123 0.000 1.107 29 F CA -0.682 57.462 58.000 0.239 0.000 1.137 29 F CB 0.859 39.898 39.000 0.064 0.000 1.214 29 F HN 0.559 nan 8.300 nan 0.000 0.536 30 R N 3.382 123.280 120.500 -1.003 0.000 2.512 30 R HA 0.411 4.751 4.340 -0.000 0.000 0.291 30 R C -1.657 174.091 176.300 -0.919 0.000 1.097 30 R CA -0.652 54.962 56.100 -0.811 0.000 0.940 30 R CB 0.917 30.804 30.300 -0.689 0.000 1.198 30 R HN 0.545 nan 8.270 nan 0.000 0.429 31 S N 2.646 118.075 115.700 -0.452 0.000 2.672 31 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 31 S C 0.971 175.531 174.600 -0.068 0.000 1.207 31 S CA -0.938 57.142 58.200 -0.199 0.000 1.002 31 S CB 0.581 63.818 63.200 0.062 0.000 0.998 31 S HN 0.683 nan 8.310 nan 0.000 0.542 32 L N 1.858 123.069 121.223 -0.019 0.000 2.191 32 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 32 L C 1.933 178.827 176.870 0.040 0.000 1.103 32 L CA 1.027 55.865 54.840 -0.003 0.000 0.769 32 L CB -0.205 41.861 42.059 0.011 0.000 0.908 32 L HN 0.531 nan 8.230 nan 0.000 0.438 33 K N -2.082 118.405 120.400 0.145 0.000 2.373 33 K HA 0.283 4.603 4.320 -0.000 0.000 0.200 33 K C 0.316 176.950 176.600 0.056 0.000 1.054 33 K CA 0.238 56.605 56.287 0.133 0.000 1.065 33 K CB 0.562 33.184 32.500 0.204 0.000 0.886 33 K HN 0.333 nan 8.250 nan 0.000 0.546 34 H N -0.821 118.272 119.070 0.038 0.000 2.896 34 H HA 0.471 5.027 4.556 -0.000 0.000 0.318 34 H C -0.919 174.447 175.328 0.064 0.000 1.409 34 H CA -1.088 55.016 56.048 0.093 0.000 1.328 34 H CB 2.344 32.312 29.762 0.343 0.000 1.940 34 H HN -0.162 nan 8.280 nan 0.000 0.665 35 I N 1.612 122.347 120.570 0.275 0.000 2.537 35 I HA 0.098 4.268 4.170 -0.000 0.000 0.258 35 I C -1.725 174.555 176.117 0.271 0.000 1.317 35 I CA -0.176 61.239 61.300 0.191 0.000 1.123 35 I CB -0.322 37.694 38.000 0.027 0.000 1.459 35 I HN 0.287 nan 8.210 nan 0.000 0.473 36 Y N 4.622 125.020 120.300 0.163 0.000 2.282 36 Y HA 0.856 5.406 4.550 -0.000 0.000 0.335 36 Y C 0.825 176.822 175.900 0.162 0.000 1.335 36 Y CA -1.041 57.169 58.100 0.183 0.000 1.529 36 Y CB 0.798 39.409 38.460 0.252 0.000 1.429 36 Y HN 0.627 nan 8.280 nan 0.000 0.563 37 A N 0.695 123.701 122.820 0.311 0.000 2.495 37 A HA 0.382 4.702 4.320 -0.000 0.000 0.297 37 A C -1.245 176.431 177.584 0.154 0.000 1.036 37 A CA -0.930 51.234 52.037 0.211 0.000 0.982 37 A CB 0.231 19.336 19.000 0.175 0.000 1.476 37 A HN 0.687 nan 8.150 nan 0.000 0.393 38 Q N 1.137 121.014 119.800 0.128 0.000 2.221 38 Q HA 0.651 4.991 4.340 -0.000 0.000 0.242 38 Q C -0.654 175.386 176.000 0.067 0.000 0.940 38 Q CA -0.456 55.397 55.803 0.084 0.000 0.896 38 Q CB 2.221 30.994 28.738 0.059 0.000 1.226 38 Q HN 0.691 nan 8.270 nan 0.000 0.463 39 I N 3.059 123.661 120.570 0.054 0.000 2.460 39 I HA 0.268 4.438 4.170 -0.000 0.000 0.277 39 I C -0.692 175.442 176.117 0.029 0.000 1.057 39 I CA -0.373 60.955 61.300 0.046 0.000 1.179 39 I CB 0.626 38.657 38.000 0.053 0.000 1.329 39 I HN 0.397 nan 8.210 nan 0.000 0.478 40 I N 3.733 124.313 120.570 0.017 0.000 2.325 40 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 40 I C 0.001 176.119 176.117 0.002 0.000 1.019 40 I CA -0.409 60.893 61.300 0.003 0.000 1.302 40 I CB 0.762 38.755 38.000 -0.011 0.000 1.401 40 I HN 0.413 nan 8.210 nan 0.000 0.485 41 D N 5.925 126.326 120.400 0.002 0.000 2.393 41 D HA 0.187 4.827 4.640 -0.000 0.000 0.232 41 D C -0.133 176.163 176.300 -0.008 0.000 1.192 41 D CA -0.182 53.818 54.000 0.000 0.000 0.882 41 D CB 0.566 41.369 40.800 0.004 0.000 1.038 41 D HN 0.421 nan 8.370 nan 0.000 0.499 42 D N 1.700 122.092 120.400 -0.013 0.000 2.346 42 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 42 D C 0.360 176.651 176.300 -0.015 0.000 1.308 42 D CA 0.084 54.072 54.000 -0.020 0.000 0.987 42 D CB 0.258 41.043 40.800 -0.026 0.000 1.114 42 D HN 0.488 nan 8.370 nan 0.000 0.529 43 E N -0.510 119.679 120.200 -0.018 0.000 2.553 43 E HA -0.298 4.052 4.350 -0.000 0.000 0.264 43 E C -0.175 176.418 176.600 -0.012 0.000 1.068 43 E CA 0.788 57.180 56.400 -0.013 0.000 0.774 43 E CB -0.782 28.913 29.700 -0.009 0.000 1.349 43 E HN 0.666 nan 8.360 nan 0.000 0.404 44 K N -3.907 116.485 120.400 -0.014 0.000 1.429 44 K HA 0.018 4.338 4.320 -0.000 0.000 0.089 44 K C 0.724 177.315 176.600 -0.015 0.000 2.304 44 K CA 0.185 56.464 56.287 -0.012 0.000 1.024 44 K CB -0.550 31.945 32.500 -0.008 0.000 2.538 44 K HN 0.672 nan 8.250 nan 0.000 0.354 45 G N 1.842 110.631 108.800 -0.019 0.000 2.289 45 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.280 45 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.280 45 G C -0.337 174.552 174.900 -0.019 0.000 1.089 45 G CA 0.187 45.273 45.100 -0.023 0.000 0.939 45 G HN 0.253 nan 8.290 nan 0.000 0.499 46 V N -0.268 119.637 119.914 -0.014 0.000 2.876 46 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 46 V C 0.465 176.557 176.094 -0.004 0.000 1.085 46 V CA -0.440 61.855 62.300 -0.008 0.000 0.945 46 V CB 2.269 34.090 31.823 -0.004 0.000 1.017 46 V HN 0.420 nan 8.190 nan 0.000 0.428 47 T N 3.867 118.421 114.554 0.000 0.000 2.902 47 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 47 T C 0.457 175.165 174.700 0.013 0.000 1.009 47 T CA -0.308 61.797 62.100 0.008 0.000 1.051 47 T CB 1.837 70.713 68.868 0.013 0.000 0.999 47 T HN 0.326 nan 8.240 nan 0.000 0.474 48 L N 2.474 123.708 121.223 0.019 0.000 2.269 48 L HA 0.354 4.694 4.340 -0.000 0.000 0.200 48 L C 0.422 177.306 176.870 0.024 0.000 1.069 48 L CA 1.010 55.861 54.840 0.019 0.000 0.804 48 L CB 0.085 42.156 42.059 0.021 0.000 0.987 48 L HN 0.449 nan 8.230 nan 0.000 0.468 49 V N -1.639 118.294 119.914 0.031 0.000 3.102 49 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 49 V C -0.515 175.606 176.094 0.045 0.000 1.135 49 V CA -0.433 61.888 62.300 0.035 0.000 1.022 49 V CB 1.954 33.799 31.823 0.037 0.000 1.056 49 V HN 0.191 nan 8.190 nan 0.000 0.436 50 S N 0.109 115.837 115.700 0.047 0.000 2.512 50 S HA 0.473 4.943 4.470 -0.000 0.000 0.161 50 S C -0.111 174.523 174.600 0.057 0.000 1.383 50 S CA 0.187 58.424 58.200 0.061 0.000 1.248 50 S CB 0.782 64.017 63.200 0.058 0.000 1.488 50 S HN 1.264 nan 8.310 nan 0.000 0.382 51 A N 1.581 124.435 122.820 0.057 0.000 2.981 51 A HA 0.609 4.929 4.320 -0.000 0.000 0.280 51 A C 1.122 178.725 177.584 0.033 0.000 1.743 51 A CA -0.320 51.740 52.037 0.038 0.000 1.430 51 A CB -0.647 18.377 19.000 0.039 0.000 1.085 51 A HN 0.572 nan 8.150 nan 0.000 0.597 52 S N 0.585 116.286 115.700 0.002 0.000 2.172 52 S HA 0.123 4.593 4.470 -0.000 0.000 0.183 52 S C 1.402 175.920 174.600 -0.136 0.000 1.393 52 S CA 1.009 59.157 58.200 -0.086 0.000 2.441 52 S CB -0.153 62.915 63.200 -0.221 0.000 0.372 52 S HN 1.121 nan 8.310 nan 0.000 0.349 53 S N -2.072 113.487 115.700 -0.234 0.000 7.065 53 S HA 0.073 4.543 4.470 -0.000 0.000 0.081 53 S C 0.846 175.323 174.600 -0.204 0.000 1.518 53 S CA 0.081 58.177 58.200 -0.173 0.000 0.926 53 S CB -1.222 61.900 63.200 -0.130 0.000 1.180 53 S HN 0.233 nan 8.310 nan 0.000 0.546 54 L N 2.528 123.586 121.223 -0.275 0.000 2.042 54 L HA 0.171 4.511 4.340 -0.000 0.000 0.210 54 L C 2.006 178.765 176.870 -0.185 0.000 1.076 54 L CA 2.556 57.157 54.840 -0.398 0.000 0.749 54 L CB -1.590 39.804 42.059 -1.107 0.000 0.893 54 L HN 0.681 nan 8.230 nan 0.000 0.432 55 A N -1.469 121.333 122.820 -0.030 0.000 3.019 55 A HA 0.264 4.584 4.320 -0.000 0.000 0.262 55 A C 1.137 178.666 177.584 -0.091 0.000 1.509 55 A CA 0.104 52.153 52.037 0.019 0.000 1.159 55 A CB -0.306 18.739 19.000 0.075 0.000 1.042 55 A HN 0.400 nan 8.150 nan 0.000 0.641 56 L N -2.119 119.047 121.223 -0.096 0.000 2.603 56 L HA 0.501 4.841 4.340 -0.000 0.000 0.189 56 L C 1.014 177.854 176.870 -0.050 0.000 1.082 56 L CA 1.483 56.279 54.840 -0.074 0.000 0.921 56 L CB 0.142 42.145 42.059 -0.092 0.000 1.694 56 L HN 0.253 nan 8.230 nan 0.000 0.491 57 K N -1.778 118.585 120.400 -0.062 0.000 2.469 57 K HA 0.155 4.475 4.320 -0.000 0.000 0.143 57 K C -0.704 175.863 176.600 -0.056 0.000 2.062 57 K CA -0.015 56.243 56.287 -0.047 0.000 1.292 57 K CB -0.008 32.470 32.500 -0.036 0.000 2.267 57 K HN 0.131 nan 8.250 nan 0.000 0.535 58 L N 3.670 124.850 121.223 -0.072 0.000 2.456 58 L HA 0.313 4.653 4.340 -0.000 0.000 0.257 58 L C 0.981 177.801 176.870 -0.083 0.000 1.162 58 L CA -0.061 54.737 54.840 -0.070 0.000 0.808 58 L CB 0.971 42.991 42.059 -0.066 0.000 1.136 58 L HN 0.247 nan 8.230 nan 0.000 0.466 59 K N 0.862 121.221 120.400 -0.069 0.000 2.051 59 K HA 0.339 4.659 4.320 -0.000 0.000 0.206 59 K C 0.344 176.894 176.600 -0.083 0.000 0.966 59 K CA 0.548 56.796 56.287 -0.065 0.000 1.004 59 K CB -0.641 31.830 32.500 -0.049 0.000 1.081 59 K HN 0.681 nan 8.250 nan 0.000 0.574 60 G N 0.030 108.788 108.800 -0.070 0.000 3.627 60 G HA2 0.140 4.100 3.960 -0.000 0.000 0.295 60 G HA3 0.140 4.100 3.960 -0.000 0.000 0.295 60 G C -1.164 173.702 174.900 -0.057 0.000 2.784 60 G CA -0.490 44.566 45.100 -0.074 0.000 0.644 60 G HN 0.641 nan 8.290 nan 0.000 0.341 61 N N 0.892 119.556 118.700 -0.059 0.000 1.938 61 N HA 0.033 4.773 4.740 -0.000 0.000 0.225 61 N C 1.215 176.694 175.510 -0.052 0.000 1.400 61 N CA 0.238 53.259 53.050 -0.049 0.000 0.772 61 N CB 0.196 38.657 38.487 -0.042 0.000 1.124 61 N HN 0.402 nan 8.380 nan 0.000 0.513 62 K N -0.962 119.401 120.400 -0.062 0.000 10.760 62 K HA -0.265 4.055 4.320 -0.000 0.000 0.502 62 K C 1.212 177.773 176.600 -0.065 0.000 0.464 62 K CA 2.863 59.112 56.287 -0.064 0.000 1.813 62 K CB -1.762 30.703 32.500 -0.058 0.000 0.791 62 K HN 0.222 nan 8.250 nan 0.000 1.215 63 T N 0.853 115.367 114.554 -0.066 0.000 2.652 63 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 63 T C 1.567 176.229 174.700 -0.065 0.000 1.039 63 T CA 1.924 63.979 62.100 -0.075 0.000 1.153 63 T CB -0.353 68.467 68.868 -0.081 0.000 0.863 63 T HN 0.321 nan 8.240 nan 0.000 0.428 64 E N 0.746 120.913 120.200 -0.055 0.000 2.204 64 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 64 E C 2.257 178.829 176.600 -0.046 0.000 0.990 64 E CA 0.287 56.658 56.400 -0.047 0.000 0.821 64 E CB -0.741 28.934 29.700 -0.041 0.000 0.750 64 E HN 0.315 nan 8.360 nan 0.000 0.477 65 V N 0.680 120.563 119.914 -0.052 0.000 2.270 65 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 65 V C 2.179 178.245 176.094 -0.046 0.000 1.043 65 V CA 1.752 64.020 62.300 -0.054 0.000 1.014 65 V CB -0.864 30.919 31.823 -0.068 0.000 0.645 65 V HN 0.363 nan 8.190 nan 0.000 0.447 66 A N -0.146 122.646 122.820 -0.047 0.000 1.859 66 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 66 A C 2.349 179.918 177.584 -0.025 0.000 1.198 66 A CA 2.396 54.413 52.037 -0.033 0.000 0.629 66 A CB -0.733 18.238 19.000 -0.047 0.000 0.830 66 A HN 0.467 nan 8.150 nan 0.000 0.446 67 R N -0.809 119.668 120.500 -0.038 0.000 2.119 67 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 67 R C 2.569 178.857 176.300 -0.021 0.000 1.146 67 R CA 2.062 58.142 56.100 -0.032 0.000 0.962 67 R CB -0.362 29.914 30.300 -0.040 0.000 0.863 67 R HN 0.752 nan 8.270 nan 0.000 0.442 68 Q N -0.398 119.387 119.800 -0.024 0.000 2.084 68 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 68 Q C 2.155 178.147 176.000 -0.013 0.000 0.978 68 Q CA 1.556 57.346 55.803 -0.020 0.000 0.844 68 Q CB -0.158 28.563 28.738 -0.027 0.000 0.898 68 Q HN 0.253 nan 8.270 nan 0.000 0.426 69 V N 0.405 120.312 119.914 -0.012 0.000 2.913 69 V HA -0.068 4.052 4.120 -0.000 0.000 0.260 69 V C 1.727 177.834 176.094 0.022 0.000 1.098 69 V CA 1.901 64.202 62.300 0.002 0.000 1.121 69 V CB -0.650 31.174 31.823 0.001 0.000 0.714 69 V HN 0.418 nan 8.190 nan 0.000 0.487 70 G N 0.765 109.576 108.800 0.020 0.000 2.453 70 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 70 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 70 G C 1.627 176.543 174.900 0.027 0.000 1.201 70 G CA 0.793 45.912 45.100 0.032 0.000 0.784 70 G HN 0.539 nan 8.290 nan 0.000 0.545 71 R N 0.865 121.373 120.500 0.012 0.000 2.293 71 R HA 0.114 4.454 4.340 -0.000 0.000 0.219 71 R C 2.795 179.103 176.300 0.012 0.000 1.091 71 R CA 0.579 56.685 56.100 0.010 0.000 1.004 71 R CB -0.286 30.015 30.300 0.002 0.000 0.865 71 R HN 0.371 nan 8.270 nan 0.000 0.469 72 A N 1.851 124.679 122.820 0.014 0.000 1.829 72 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 72 A C 2.131 179.730 177.584 0.025 0.000 1.207 72 A CA 1.181 53.227 52.037 0.015 0.000 0.622 72 A CB -0.744 18.264 19.000 0.014 0.000 0.846 72 A HN 0.201 nan 8.150 nan 0.000 0.447 73 L N -0.864 120.382 121.223 0.038 0.000 2.079 73 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 73 L C 3.134 180.027 176.870 0.038 0.000 1.081 73 L CA 1.069 55.937 54.840 0.045 0.000 0.752 73 L CB -0.741 41.358 42.059 0.066 0.000 0.896 73 L HN 0.539 nan 8.230 nan 0.000 0.433 74 A N 0.281 123.122 122.820 0.035 0.000 1.852 74 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 74 A C 2.131 179.728 177.584 0.022 0.000 1.215 74 A CA 2.165 54.219 52.037 0.028 0.000 0.641 74 A CB -0.734 18.279 19.000 0.022 0.000 0.838 74 A HN 0.464 nan 8.150 nan 0.000 0.450 75 E N -0.374 119.836 120.200 0.017 0.000 2.118 75 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 75 E C 2.090 178.699 176.600 0.015 0.000 0.992 75 E CA 1.429 57.837 56.400 0.013 0.000 0.804 75 E CB -0.202 29.504 29.700 0.009 0.000 0.741 75 E HN 0.606 nan 8.360 nan 0.000 0.458 76 K N 0.323 120.733 120.400 0.018 0.000 2.211 76 K HA -0.082 4.237 4.320 -0.000 0.000 0.203 76 K C 2.041 178.653 176.600 0.020 0.000 1.050 76 K CA 0.907 57.206 56.287 0.019 0.000 0.945 76 K CB -0.004 32.509 32.500 0.022 0.000 0.732 76 K HN 0.040 nan 8.250 nan 0.000 0.451 77 A N 1.698 124.532 122.820 0.024 0.000 1.831 77 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 77 A C 2.117 179.713 177.584 0.020 0.000 1.223 77 A CA 0.705 52.757 52.037 0.025 0.000 0.604 77 A CB -0.772 18.248 19.000 0.032 0.000 0.878 77 A HN 0.107 nan 8.150 nan 0.000 0.450 78 L N -0.191 121.043 121.223 0.019 0.000 2.089 78 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 78 L C 2.747 179.625 176.870 0.013 0.000 1.079 78 L CA 1.165 56.014 54.840 0.015 0.000 0.758 78 L CB -0.589 41.478 42.059 0.013 0.000 0.891 78 L HN 0.455 nan 8.230 nan 0.000 0.433 79 A N -0.802 122.026 122.820 0.012 0.000 2.248 79 A HA 0.030 4.349 4.320 -0.000 0.000 0.210 79 A C 1.954 179.545 177.584 0.011 0.000 1.174 79 A CA 0.987 53.030 52.037 0.010 0.000 0.750 79 A CB -0.331 18.675 19.000 0.010 0.000 0.780 79 A HN 0.478 nan 8.150 nan 0.000 0.478 80 L N -4.024 117.206 121.223 0.012 0.000 2.641 80 L HA 0.409 4.749 4.340 -0.000 0.000 0.207 80 L C 1.792 178.669 176.870 0.012 0.000 1.049 80 L CA 0.729 55.577 54.840 0.012 0.000 0.866 80 L CB -0.001 42.066 42.059 0.014 0.000 1.264 80 L HN 0.389 nan 8.230 nan 0.000 0.483 81 G N -0.249 108.560 108.800 0.014 0.000 3.609 81 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 81 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 81 G C 0.409 175.318 174.900 0.016 0.000 0.951 81 G CA -0.474 44.634 45.100 0.014 0.000 0.867 81 G HN -0.029 nan 8.290 nan 0.000 0.478 82 I N 0.775 121.357 120.570 0.020 0.000 3.185 82 I HA 0.093 4.263 4.170 -0.000 0.000 0.300 82 I C 1.197 177.328 176.117 0.024 0.000 1.245 82 I CA 1.341 62.655 61.300 0.024 0.000 1.413 82 I CB 0.245 38.263 38.000 0.030 0.000 1.324 82 I HN 0.255 nan 8.210 nan 0.000 0.588 83 K N 1.176 121.592 120.400 0.027 0.000 2.353 83 K HA -0.002 4.318 4.320 -0.000 0.000 0.168 83 K C 0.085 176.704 176.600 0.032 0.000 1.921 83 K CA -0.184 56.120 56.287 0.027 0.000 1.081 83 K CB 0.358 32.871 32.500 0.020 0.000 1.821 83 K HN 0.567 nan 8.250 nan 0.000 0.527 84 Q N 2.435 122.256 119.800 0.035 0.000 2.300 84 Q HA 0.086 4.426 4.340 -0.000 0.000 0.262 84 Q C 0.695 176.731 176.000 0.059 0.000 1.109 84 Q CA 0.189 56.016 55.803 0.040 0.000 0.905 84 Q CB 0.729 29.489 28.738 0.036 0.000 1.280 84 Q HN -0.014 nan 8.270 nan 0.000 0.426 85 V N 3.219 123.170 119.914 0.061 0.000 3.244 85 V HA -0.217 3.903 4.120 -0.000 0.000 0.273 85 V C 1.001 177.181 176.094 0.142 0.000 1.180 85 V CA 0.947 63.298 62.300 0.086 0.000 1.182 85 V CB -2.024 29.831 31.823 0.053 0.000 0.796 85 V HN 0.865 nan 8.190 nan 0.000 0.543 86 A N 0.657 123.547 122.820 0.116 0.000 2.547 86 A HA 0.032 4.352 4.320 -0.000 0.000 0.269 86 A C -0.330 177.367 177.584 0.188 0.000 1.041 86 A CA 0.545 52.658 52.037 0.127 0.000 0.855 86 A CB -0.814 18.230 19.000 0.075 0.000 0.934 86 A HN 0.457 nan 8.150 nan 0.000 0.521 87 F N 3.651 123.627 119.950 0.043 0.000 2.403 87 F HA 0.300 4.827 4.527 -0.000 0.000 0.355 87 F C 0.134 175.977 175.800 0.073 0.000 1.119 87 F CA -1.315 56.725 58.000 0.067 0.000 1.007 87 F CB 1.273 40.323 39.000 0.082 0.000 1.194 87 F HN 0.597 nan 8.300 nan 0.000 0.443 88 D N 6.275 126.371 120.400 -0.507 0.000 2.489 88 D HA -0.048 4.592 4.640 -0.000 0.000 0.237 88 D C 0.730 176.553 176.300 -0.794 0.000 1.212 88 D CA 0.034 53.755 54.000 -0.465 0.000 1.058 88 D CB 0.154 40.795 40.800 -0.265 0.000 1.098 88 D HN 0.624 nan 8.370 nan 0.000 0.509 89 R N 2.957 123.136 120.500 -0.534 0.000 4.828 89 R HA 0.067 4.407 4.340 -0.000 0.000 0.167 89 R C 0.744 177.034 176.300 -0.017 0.000 2.071 89 R CA -0.178 55.892 56.100 -0.051 0.000 1.630 89 R CB -0.892 29.639 30.300 0.384 0.000 1.359 89 R HN 0.394 nan 8.270 nan 0.000 0.834 90 G N 2.314 111.036 108.800 -0.131 0.000 2.883 90 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.309 90 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.309 90 G C -1.386 173.296 174.900 -0.364 0.000 1.278 90 G CA -0.899 44.061 45.100 -0.233 0.000 1.103 90 G HN 0.307 nan 8.290 nan 0.000 0.676 91 P HA -0.151 nan 4.420 nan 0.000 0.220 91 P C -0.179 176.946 177.300 -0.292 0.000 1.149 91 P CA 1.257 64.126 63.100 -0.386 0.000 0.829 91 P CB -0.234 31.214 31.700 -0.420 0.000 0.772 92 Y N -0.216 120.120 120.300 0.060 0.000 2.336 92 Y HA 0.232 4.782 4.550 -0.000 0.000 0.335 92 Y C 1.126 177.092 175.900 0.109 0.000 1.046 92 Y CA -1.866 56.272 58.100 0.064 0.000 1.198 92 Y CB 0.034 38.520 38.460 0.043 0.000 1.182 92 Y HN -0.159 nan 8.280 nan 0.000 0.502 93 K N 2.887 123.425 120.400 0.230 0.000 2.402 93 K HA 0.041 4.361 4.320 -0.000 0.000 0.285 93 K C -0.728 176.065 176.600 0.321 0.000 1.054 93 K CA -0.461 55.964 56.287 0.230 0.000 1.001 93 K CB 0.117 32.708 32.500 0.152 0.000 0.946 93 K HN 0.774 nan 8.250 nan 0.000 0.473 94 Y N 3.567 124.009 120.300 0.236 0.000 2.887 94 Y HA -0.271 4.279 4.550 -0.000 0.000 0.350 94 Y C 0.674 176.711 175.900 0.230 0.000 1.294 94 Y CA 1.724 59.969 58.100 0.242 0.000 1.622 94 Y CB 0.194 38.787 38.460 0.222 0.000 1.201 94 Y HN 1.076 nan 8.280 nan 0.000 0.546 95 H N 2.305 121.262 119.070 -0.187 0.000 1.947 95 H HA 0.194 4.750 4.556 -0.000 0.000 0.128 95 H C 0.744 175.958 175.328 -0.191 0.000 0.904 95 H CA 0.601 56.581 56.048 -0.114 0.000 0.522 95 H CB -0.200 29.574 29.762 0.020 0.000 0.446 95 H HN 0.659 nan 8.280 nan 0.000 0.300 96 G N 0.401 108.943 108.800 -0.430 0.000 2.573 96 G HA2 0.162 4.122 3.960 -0.000 0.000 0.178 96 G HA3 0.162 4.122 3.960 -0.000 0.000 0.178 96 G C 0.873 175.620 174.900 -0.255 0.000 1.706 96 G CA 0.066 44.893 45.100 -0.454 0.000 0.760 96 G HN 0.129 nan 8.290 nan 0.000 0.778 97 R N 0.576 120.987 120.500 -0.147 0.000 2.061 97 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 97 R C 2.730 178.973 176.300 -0.094 0.000 1.140 97 R CA 1.951 57.980 56.100 -0.118 0.000 0.940 97 R CB -0.929 29.302 30.300 -0.115 0.000 0.839 97 R HN 0.355 nan 8.270 nan 0.000 0.429 98 V N 0.753 120.633 119.914 -0.057 0.000 2.282 98 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 98 V C 2.395 178.483 176.094 -0.010 0.000 1.057 98 V CA 2.213 64.561 62.300 0.081 0.000 1.032 98 V CB -0.842 31.113 31.823 0.219 0.000 0.645 98 V HN 0.300 nan 8.190 nan 0.000 0.447 99 K N 1.546 121.753 120.400 -0.322 0.000 1.971 99 K HA -0.202 4.118 4.320 -0.000 0.000 0.221 99 K C 2.322 178.699 176.600 -0.372 0.000 1.050 99 K CA 2.215 58.049 56.287 -0.756 0.000 0.967 99 K CB -0.903 31.030 32.500 -0.945 0.000 0.733 99 K HN 0.462 nan 8.250 nan 0.000 0.445 100 A N 1.985 124.648 122.820 -0.261 0.000 1.954 100 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 100 A C 2.119 179.650 177.584 -0.088 0.000 1.199 100 A CA 1.904 53.851 52.037 -0.150 0.000 0.657 100 A CB -1.019 17.907 19.000 -0.124 0.000 0.823 100 A HN 0.514 nan 8.150 nan 0.000 0.463 101 L N -0.309 120.885 121.223 -0.049 0.000 1.941 101 L HA -0.235 4.105 4.340 -0.000 0.000 0.224 101 L C 2.772 179.669 176.870 0.045 0.000 1.081 101 L CA 2.952 57.815 54.840 0.038 0.000 0.784 101 L CB -1.666 40.473 42.059 0.134 0.000 0.894 101 L HN 0.446 nan 8.230 nan 0.000 0.436 102 A N -0.980 121.860 122.820 0.034 0.000 2.024 102 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 102 A C 2.222 179.764 177.584 -0.070 0.000 1.164 102 A CA 1.774 53.775 52.037 -0.059 0.000 0.643 102 A CB -0.640 18.021 19.000 -0.565 0.000 0.806 102 A HN 0.690 nan 8.150 nan 0.000 0.451 103 E N -0.743 119.410 120.200 -0.079 0.000 2.077 103 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 103 E C 2.063 178.644 176.600 -0.032 0.000 0.989 103 E CA 0.986 57.353 56.400 -0.055 0.000 0.800 103 E CB -0.328 29.328 29.700 -0.074 0.000 0.746 103 E HN 0.562 nan 8.360 nan 0.000 0.452 104 G N 0.325 109.110 108.800 -0.024 0.000 2.403 104 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 104 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 104 G C 1.603 176.504 174.900 0.002 0.000 1.154 104 G CA 0.597 45.690 45.100 -0.011 0.000 0.784 104 G HN 0.368 nan 8.290 nan 0.000 0.538 105 A N 0.454 123.283 122.820 0.015 0.000 2.076 105 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 105 A C 2.388 179.983 177.584 0.019 0.000 1.160 105 A CA 1.543 53.599 52.037 0.031 0.000 0.653 105 A CB -0.287 18.750 19.000 0.062 0.000 0.801 105 A HN 0.378 nan 8.150 nan 0.000 0.455 106 R N -0.869 119.633 120.500 0.004 0.000 2.112 106 R HA 0.004 4.344 4.340 -0.000 0.000 0.216 106 R C 1.613 177.912 176.300 -0.001 0.000 1.080 106 R CA 0.702 56.802 56.100 -0.001 0.000 0.996 106 R CB -0.109 30.184 30.300 -0.012 0.000 0.902 106 R HN 0.368 nan 8.270 nan 0.000 0.449 107 E N 0.240 120.437 120.200 -0.004 0.000 2.339 107 E HA -0.090 4.260 4.350 -0.000 0.000 0.201 107 E C 0.843 177.442 176.600 -0.001 0.000 1.015 107 E CA 1.215 57.612 56.400 -0.005 0.000 0.841 107 E CB -0.052 29.643 29.700 -0.008 0.000 0.754 107 E HN 0.448 nan 8.360 nan 0.000 0.508 108 G N 0.000 108.802 108.800 0.003 0.000 5.446 108 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.103 45.100 0.005 0.000 0.502 108 G HN 0.000 nan 8.290 nan 0.000 0.925