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 2faz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMWIQVRTMD GRQTHTVDSL SRLTKVEELR RKIQELFHVE PGLQRLFYRG DATA SEQUENCE KQMEDGHTLF DYEVRLNDTI QLLVRQS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.564 174.600 -0.060 0.000 0.000 0 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 0 S CB 0.000 63.238 63.200 0.063 0.000 0.000 1 M N 2.467 122.041 119.600 -0.044 0.000 2.644 1 M HA 0.888 5.368 4.480 -0.000 0.000 0.273 1 M C -2.166 174.145 176.300 0.020 0.000 1.253 1 M CA -0.822 54.345 55.300 -0.222 0.000 0.852 1 M CB 1.580 33.999 32.600 -0.301 0.000 1.708 1 M HN 0.670 nan 8.290 nan 0.000 0.471 2 W N 2.013 123.326 121.300 0.022 0.000 2.844 2 W HA 0.845 5.505 4.660 -0.000 0.000 0.340 2 W C -1.468 175.072 176.519 0.034 0.000 1.093 2 W CA -0.824 56.538 57.345 0.028 0.000 1.212 2 W CB 0.576 30.053 29.460 0.029 0.000 1.422 2 W HN 0.905 nan 8.180 nan 0.000 0.515 3 I N -0.567 120.132 120.570 0.215 0.000 3.042 3 I HA 0.586 4.756 4.170 -0.000 0.000 0.310 3 I C -0.794 175.440 176.117 0.196 0.000 1.117 3 I CA -1.613 59.776 61.300 0.148 0.000 1.003 3 I CB 2.308 40.347 38.000 0.066 0.000 1.228 3 I HN 0.573 nan 8.210 nan 0.000 0.443 4 Q N 2.281 122.187 119.800 0.175 0.000 2.256 4 Q HA 0.638 4.978 4.340 -0.000 0.000 0.257 4 Q C -1.256 174.850 176.000 0.177 0.000 0.936 4 Q CA -0.981 54.929 55.803 0.178 0.000 0.903 4 Q CB 2.931 31.762 28.738 0.156 0.000 1.263 4 Q HN 0.533 nan 8.270 nan 0.000 0.440 5 V N 2.943 122.996 119.914 0.232 0.000 2.417 5 V HA 0.500 4.619 4.120 -0.000 0.000 0.291 5 V C -0.297 175.988 176.094 0.317 0.000 1.024 5 V CA -0.640 61.797 62.300 0.229 0.000 0.861 5 V CB 1.460 33.421 31.823 0.230 0.000 0.985 5 V HN 0.649 nan 8.190 nan 0.000 0.436 6 R N 2.726 123.336 120.500 0.184 0.000 2.621 6 R HA 0.563 4.903 4.340 -0.000 0.000 0.292 6 R C 0.055 176.414 176.300 0.098 0.000 0.969 6 R CA -0.415 55.794 56.100 0.182 0.000 0.887 6 R CB 1.909 32.283 30.300 0.123 0.000 1.180 6 R HN 0.866 nan 8.270 nan 0.000 0.450 7 T N 1.767 116.398 114.554 0.128 0.000 2.932 7 T HA 0.013 4.363 4.350 -0.000 0.000 0.312 7 T C 1.767 176.490 174.700 0.040 0.000 1.071 7 T CA -0.571 61.565 62.100 0.060 0.000 1.128 7 T CB 0.587 69.520 68.868 0.109 0.000 0.984 7 T HN 0.507 nan 8.240 nan 0.000 0.549 8 M N 1.795 121.403 119.600 0.014 0.000 2.202 8 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 8 M C 1.770 178.066 176.300 -0.007 0.000 1.063 8 M CA 1.743 57.035 55.300 -0.012 0.000 1.097 8 M CB -1.270 31.301 32.600 -0.048 0.000 1.382 8 M HN 0.920 nan 8.290 nan 0.000 0.413 9 D N -1.431 118.975 120.400 0.010 0.000 2.347 9 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 9 D C 1.455 177.768 176.300 0.021 0.000 0.976 9 D CA 1.118 55.126 54.000 0.013 0.000 0.884 9 D CB -0.478 40.335 40.800 0.021 0.000 0.915 9 D HN 0.462 nan 8.370 nan 0.000 0.526 10 G N 0.691 109.511 108.800 0.033 0.000 2.199 10 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.254 10 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.254 10 G C 1.288 176.214 174.900 0.044 0.000 0.982 10 G CA 0.294 45.416 45.100 0.036 0.000 0.632 10 G HN 0.448 nan 8.290 nan 0.000 0.529 11 R N -0.019 120.512 120.500 0.051 0.000 2.193 11 R HA 0.184 4.524 4.340 -0.000 0.000 0.213 11 R C 1.230 177.563 176.300 0.054 0.000 1.055 11 R CA 1.243 57.371 56.100 0.047 0.000 0.995 11 R CB 0.203 30.530 30.300 0.046 0.000 0.893 11 R HN 0.545 nan 8.270 nan 0.000 0.459 12 Q N 0.310 120.171 119.800 0.102 0.000 2.331 12 Q HA 0.282 4.622 4.340 -0.000 0.000 0.272 12 Q C -1.603 174.497 176.000 0.165 0.000 1.062 12 Q CA -0.486 55.379 55.803 0.102 0.000 0.806 12 Q CB 2.581 31.442 28.738 0.206 0.000 1.312 12 Q HN -0.101 nan 8.270 nan 0.000 0.431 13 T N 2.898 117.408 114.554 -0.072 0.000 2.933 13 T HA 0.527 4.877 4.350 -0.000 0.000 0.305 13 T C -1.526 172.940 174.700 -0.389 0.000 1.092 13 T CA -0.690 61.399 62.100 -0.018 0.000 1.008 13 T CB 1.030 69.880 68.868 -0.031 0.000 1.102 13 T HN 0.487 nan 8.240 nan 0.000 0.469 14 H N 0.762 119.876 119.070 0.073 0.000 2.947 14 H HA 0.302 4.858 4.556 0.000 0.000 0.354 14 H C -0.561 174.826 175.328 0.098 0.000 1.085 14 H CA -0.565 55.458 56.048 -0.041 0.000 1.253 14 H CB 1.882 31.471 29.762 -0.289 0.000 1.757 14 H HN 0.499 nan 8.280 nan 0.000 0.523 15 T N 2.771 117.429 114.554 0.173 0.000 2.916 15 T HA 0.182 4.532 4.350 -0.000 0.000 0.303 15 T C 0.550 175.350 174.700 0.167 0.000 1.025 15 T CA -0.276 61.923 62.100 0.166 0.000 1.142 15 T CB 0.382 69.315 68.868 0.108 0.000 0.947 15 T HN 0.163 nan 8.240 nan 0.000 0.544 16 V N 5.175 125.195 119.914 0.177 0.000 2.417 16 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 16 V C -0.144 176.049 176.094 0.166 0.000 1.024 16 V CA -0.910 61.476 62.300 0.143 0.000 0.861 16 V CB 1.560 33.459 31.823 0.127 0.000 0.985 16 V HN 1.004 nan 8.190 nan 0.000 0.436 17 D N 1.620 122.106 120.400 0.143 0.000 2.727 17 D HA 0.449 5.089 4.640 -0.000 0.000 0.264 17 D C 0.214 176.592 176.300 0.130 0.000 1.101 17 D CA -1.030 53.081 54.000 0.186 0.000 1.122 17 D CB 1.054 41.969 40.800 0.191 0.000 1.390 17 D HN 0.333 nan 8.370 nan 0.000 0.606 18 S N -1.529 114.258 115.700 0.145 0.000 3.581 18 S HA -0.150 4.320 4.470 -0.000 0.000 0.354 18 S C -0.027 174.614 174.600 0.068 0.000 1.059 18 S CA 0.254 58.512 58.200 0.097 0.000 1.060 18 S CB -1.902 61.337 63.200 0.066 0.000 0.908 18 S HN 0.412 nan 8.310 nan 0.000 0.475 19 L N 1.041 122.306 121.223 0.070 0.000 2.375 19 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 19 L C 0.734 177.607 176.870 0.005 0.000 1.058 19 L CA -0.508 54.351 54.840 0.032 0.000 0.803 19 L CB 1.568 43.644 42.059 0.029 0.000 1.212 19 L HN 0.369 nan 8.230 nan 0.000 0.451 20 S N -0.433 115.260 115.700 -0.012 0.000 2.648 20 S HA 0.387 4.857 4.470 -0.000 0.000 0.305 20 S C 0.654 175.227 174.600 -0.044 0.000 1.094 20 S CA -0.945 57.231 58.200 -0.040 0.000 0.983 20 S CB 1.767 64.940 63.200 -0.045 0.000 1.101 20 S HN 0.743 nan 8.310 nan 0.000 0.514 21 R N 0.472 120.929 120.500 -0.073 0.000 2.211 21 R HA 0.011 4.351 4.340 -0.000 0.000 0.240 21 R C 1.008 177.300 176.300 -0.012 0.000 1.144 21 R CA 1.385 57.460 56.100 -0.041 0.000 0.992 21 R CB -0.837 29.413 30.300 -0.083 0.000 0.869 21 R HN 0.682 nan 8.270 nan 0.000 0.462 22 L N 1.673 122.862 121.223 -0.058 0.000 2.591 22 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 22 L C 0.191 177.068 176.870 0.012 0.000 1.133 22 L CA -0.137 54.689 54.840 -0.024 0.000 0.880 22 L CB -0.055 41.967 42.059 -0.062 0.000 1.033 22 L HN 0.124 nan 8.230 nan 0.000 0.450 23 T N 1.607 116.168 114.554 0.013 0.000 2.934 23 T HA 0.019 4.369 4.350 -0.000 0.000 0.306 23 T C 0.582 175.307 174.700 0.041 0.000 1.042 23 T CA 0.098 62.210 62.100 0.020 0.000 1.145 23 T CB 0.555 69.432 68.868 0.014 0.000 0.982 23 T HN 0.012 nan 8.240 nan 0.000 0.544 24 K N 2.949 123.371 120.400 0.036 0.000 2.218 24 K HA 0.196 4.516 4.320 -0.000 0.000 0.276 24 K C 1.402 178.024 176.600 0.036 0.000 1.022 24 K CA -0.335 55.982 56.287 0.049 0.000 0.946 24 K CB 1.266 33.785 32.500 0.032 0.000 1.000 24 K HN 0.281 nan 8.250 nan 0.000 0.468 25 V N 2.424 122.369 119.914 0.052 0.000 2.380 25 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 25 V C 2.365 178.445 176.094 -0.023 0.000 1.063 25 V CA 2.183 64.485 62.300 0.004 0.000 1.055 25 V CB -0.583 31.240 31.823 -0.001 0.000 0.657 25 V HN 0.797 nan 8.190 nan 0.000 0.455 26 E N 0.899 121.089 120.200 -0.016 0.000 2.150 26 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 26 E C 2.019 178.610 176.600 -0.015 0.000 0.985 26 E CA 1.684 58.069 56.400 -0.024 0.000 0.814 26 E CB -0.282 29.405 29.700 -0.022 0.000 0.752 26 E HN 0.691 nan 8.360 nan 0.000 0.466 27 E N 1.282 121.479 120.200 -0.005 0.000 2.107 27 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 27 E C 2.102 178.701 176.600 -0.001 0.000 0.982 27 E CA 0.585 56.985 56.400 -0.000 0.000 0.809 27 E CB -0.303 29.400 29.700 0.006 0.000 0.756 27 E HN 0.259 nan 8.360 nan 0.000 0.459 28 L N 0.915 122.134 121.223 -0.006 0.000 2.046 28 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 28 L C 2.103 178.963 176.870 -0.016 0.000 1.077 28 L CA 1.778 56.614 54.840 -0.008 0.000 0.747 28 L CB -0.437 41.609 42.059 -0.020 0.000 0.896 28 L HN 0.040 nan 8.230 nan 0.000 0.432 29 R N -0.747 119.734 120.500 -0.032 0.000 2.105 29 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 29 R C 2.399 178.687 176.300 -0.019 0.000 1.135 29 R CA 1.707 57.784 56.100 -0.039 0.000 0.967 29 R CB -0.356 29.917 30.300 -0.046 0.000 0.861 29 R HN 0.414 nan 8.270 nan 0.000 0.442 30 R N 0.323 120.817 120.500 -0.010 0.000 2.092 30 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 30 R C 2.080 178.382 176.300 0.003 0.000 1.119 30 R CA 0.857 56.956 56.100 -0.003 0.000 0.970 30 R CB 0.057 30.356 30.300 -0.001 0.000 0.864 30 R HN 0.030 nan 8.270 nan 0.000 0.440 31 K N 0.749 121.154 120.400 0.009 0.000 2.057 31 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 31 K C 2.011 178.630 176.600 0.031 0.000 1.050 31 K CA 1.103 57.401 56.287 0.017 0.000 0.935 31 K CB -0.222 32.296 32.500 0.030 0.000 0.715 31 K HN 0.240 nan 8.250 nan 0.000 0.439 32 I N 1.241 121.840 120.570 0.048 0.000 2.394 32 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 32 I C 2.770 178.948 176.117 0.100 0.000 1.136 32 I CA 0.994 62.362 61.300 0.112 0.000 1.425 32 I CB -0.226 37.771 38.000 -0.005 0.000 1.079 32 I HN 0.275 nan 8.210 nan 0.000 0.425 33 Q N 1.398 121.212 119.800 0.023 0.000 2.124 33 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 33 Q C 1.879 177.844 176.000 -0.057 0.000 0.977 33 Q CA 1.596 57.404 55.803 0.007 0.000 0.850 33 Q CB 0.058 28.804 28.738 0.012 0.000 0.901 33 Q HN 0.547 nan 8.270 nan 0.000 0.429 34 E N -0.065 120.096 120.200 -0.066 0.000 2.204 34 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 34 E C 1.824 178.238 176.600 -0.310 0.000 0.989 34 E CA 0.849 57.182 56.400 -0.111 0.000 0.824 34 E CB 0.145 29.809 29.700 -0.060 0.000 0.756 34 E HN 0.400 nan 8.360 nan 0.000 0.477 35 L N -1.367 119.640 121.223 -0.361 0.000 2.425 35 L HA 0.113 4.453 4.340 -0.000 0.000 0.215 35 L C 1.344 177.631 176.870 -0.971 0.000 1.065 35 L CA 0.383 54.799 54.840 -0.708 0.000 0.842 35 L CB 0.287 41.940 42.059 -0.677 0.000 1.033 35 L HN 0.049 nan 8.230 nan 0.000 0.474 36 F N -1.976 117.627 119.950 -0.579 0.000 2.706 36 F HA 0.228 4.755 4.527 -0.000 0.000 0.308 36 F C 0.299 175.947 175.800 -0.254 0.000 1.095 36 F CA -0.452 57.358 58.000 -0.317 0.000 1.244 36 F CB 0.360 39.314 39.000 -0.078 0.000 1.063 36 F HN 0.051 nan 8.300 nan 0.000 0.582 37 H N -0.366 118.786 119.070 0.137 0.000 2.756 37 H HA -0.109 4.447 4.556 -0.001 0.000 0.315 37 H C -0.795 174.585 175.328 0.086 0.000 1.210 37 H CA 0.261 56.356 56.048 0.079 0.000 1.150 37 H CB -2.151 27.641 29.762 0.051 0.000 1.463 37 H HN 0.049 nan 8.280 nan 0.000 0.427 38 V N 1.078 121.065 119.914 0.122 0.000 2.531 38 V HA 0.185 4.305 4.120 -0.000 0.000 0.301 38 V C 0.431 176.552 176.094 0.044 0.000 1.034 38 V CA -0.943 61.405 62.300 0.080 0.000 0.865 38 V CB 2.305 34.155 31.823 0.044 0.000 0.995 38 V HN 0.177 nan 8.190 nan 0.000 0.424 39 E N 6.109 126.332 120.200 0.038 0.000 2.414 39 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 39 E C -1.761 174.841 176.600 0.003 0.000 1.000 39 E CA -1.725 54.688 56.400 0.022 0.000 0.914 39 E CB 0.262 29.975 29.700 0.022 0.000 0.948 39 E HN 0.333 nan 8.360 nan 0.000 0.444 40 P HA -0.203 nan 4.420 nan 0.000 0.217 40 P C 1.254 178.539 177.300 -0.026 0.000 1.151 40 P CA 1.763 64.849 63.100 -0.022 0.000 0.849 40 P CB 0.171 31.859 31.700 -0.021 0.000 0.787 41 G N -0.864 107.927 108.800 -0.015 0.000 2.470 41 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 41 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 41 G C 1.254 176.146 174.900 -0.012 0.000 1.121 41 G CA 0.399 45.490 45.100 -0.015 0.000 0.766 41 G HN 0.273 nan 8.290 nan 0.000 0.553 42 L N -0.497 120.720 121.223 -0.008 0.000 2.616 42 L HA 0.213 4.553 4.340 -0.000 0.000 0.229 42 L C 0.722 177.586 176.870 -0.011 0.000 1.110 42 L CA -0.013 54.826 54.840 -0.002 0.000 0.884 42 L CB 0.035 42.099 42.059 0.009 0.000 1.115 42 L HN 0.241 nan 8.230 nan 0.000 0.481 43 Q N 1.621 121.402 119.800 -0.031 0.000 2.288 43 Q HA 0.321 4.661 4.340 -0.000 0.000 0.258 43 Q C -0.484 175.477 176.000 -0.066 0.000 0.957 43 Q CA -0.212 55.558 55.803 -0.055 0.000 0.919 43 Q CB 1.234 29.922 28.738 -0.084 0.000 1.185 43 Q HN 0.042 nan 8.270 nan 0.000 0.408 44 R N 2.651 123.124 120.500 -0.044 0.000 2.437 44 R HA 0.525 4.865 4.340 -0.000 0.000 0.310 44 R C -0.919 175.275 176.300 -0.176 0.000 0.955 44 R CA -0.578 55.452 56.100 -0.117 0.000 0.851 44 R CB 1.186 31.497 30.300 0.019 0.000 1.161 44 R HN 0.602 nan 8.270 nan 0.000 0.446 45 L N 3.819 124.784 121.223 -0.430 0.000 2.329 45 L HA 0.594 4.934 4.340 -0.000 0.000 0.279 45 L C -0.727 175.775 176.870 -0.613 0.000 1.014 45 L CA -0.682 53.959 54.840 -0.331 0.000 0.814 45 L CB 1.112 43.017 42.059 -0.256 0.000 1.257 45 L HN 0.375 nan 8.230 nan 0.000 0.424 46 F N 1.888 121.806 119.950 -0.054 0.000 2.540 46 F HA 0.404 4.931 4.527 -0.000 0.000 0.317 46 F C -0.637 175.186 175.800 0.038 0.000 1.104 46 F CA -0.675 57.310 58.000 -0.025 0.000 0.913 46 F CB 1.850 40.835 39.000 -0.024 0.000 1.170 46 F HN 0.226 nan 8.300 nan 0.000 0.450 47 Y N 3.415 123.740 120.300 0.042 0.000 2.338 47 Y HA 0.458 5.008 4.550 0.000 0.000 0.328 47 Y C 0.414 176.365 175.900 0.084 0.000 0.965 47 Y CA -1.612 56.506 58.100 0.030 0.000 1.208 47 Y CB 0.846 39.281 38.460 -0.041 0.000 1.132 47 Y HN 0.689 nan 8.280 nan 0.000 0.469 48 R N 4.236 124.500 120.500 -0.392 0.000 3.405 48 R HA -0.247 4.093 4.340 -0.000 0.000 0.258 48 R C 1.036 177.288 176.300 -0.080 0.000 1.030 48 R CA 1.114 57.033 56.100 -0.301 0.000 0.691 48 R CB -1.748 28.287 30.300 -0.442 0.000 1.093 48 R HN 1.352 nan 8.270 nan 0.000 0.448 49 G N -0.151 108.668 108.800 0.033 0.000 2.179 49 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.260 49 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.260 49 G C 0.049 175.101 174.900 0.254 0.000 0.977 49 G CA 0.633 45.788 45.100 0.093 0.000 0.641 49 G HN 0.439 nan 8.290 nan 0.000 0.533 50 K N 0.932 121.473 120.400 0.235 0.000 2.211 50 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 50 K C 0.542 177.232 176.600 0.150 0.000 1.024 50 K CA -0.607 55.817 56.287 0.229 0.000 0.887 50 K CB 0.599 33.229 32.500 0.216 0.000 1.084 50 K HN 0.284 nan 8.250 nan 0.000 0.463 51 Q N 4.658 124.476 119.800 0.030 0.000 2.311 51 Q HA 0.050 4.390 4.340 -0.000 0.000 0.272 51 Q C -0.791 175.041 176.000 -0.279 0.000 1.012 51 Q CA 0.267 55.806 55.803 -0.439 0.000 0.891 51 Q CB 0.630 29.166 28.738 -0.337 0.000 1.201 51 Q HN 0.575 nan 8.270 nan 0.000 0.391 52 M N 3.468 122.793 119.600 -0.459 0.000 2.264 52 M HA 0.313 4.793 4.480 -0.000 0.000 0.352 52 M C -0.551 175.626 176.300 -0.205 0.000 1.173 52 M CA -0.467 54.547 55.300 -0.477 0.000 1.075 52 M CB 1.413 33.607 32.600 -0.676 0.000 1.621 52 M HN 0.501 nan 8.290 nan 0.000 0.457 53 E N 1.632 121.857 120.200 0.040 0.000 2.227 53 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 53 E C -1.226 175.302 176.600 -0.121 0.000 0.907 53 E CA -0.680 55.686 56.400 -0.056 0.000 0.786 53 E CB 1.447 31.088 29.700 -0.098 0.000 1.191 53 E HN 0.494 nan 8.360 nan 0.000 0.411 54 D N -0.105 120.207 120.400 -0.147 0.000 2.400 54 D HA 0.296 4.936 4.640 -0.000 0.000 0.238 54 D C 1.294 177.479 176.300 -0.193 0.000 1.157 54 D CA 1.445 55.374 54.000 -0.118 0.000 0.889 54 D CB 0.707 41.454 40.800 -0.088 0.000 1.199 54 D HN 0.669 nan 8.370 nan 0.000 0.436 55 G N 0.795 109.540 108.800 -0.091 0.000 2.268 55 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 55 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 55 G C 0.201 175.134 174.900 0.055 0.000 1.010 55 G CA 0.174 45.236 45.100 -0.064 0.000 0.618 55 G HN 0.677 nan 8.290 nan 0.000 0.516 56 H N 0.993 120.106 119.070 0.070 0.000 2.496 56 H HA 0.587 5.143 4.556 -0.000 0.000 0.342 56 H C 0.797 176.196 175.328 0.117 0.000 1.170 56 H CA -0.112 55.986 56.048 0.084 0.000 1.274 56 H CB 1.376 31.228 29.762 0.150 0.000 1.538 56 H HN 0.364 nan 8.280 nan 0.000 0.542 57 T N -1.015 113.675 114.554 0.226 0.000 2.948 57 T HA 0.239 4.589 4.350 -0.000 0.000 0.285 57 T C 1.388 176.220 174.700 0.220 0.000 1.019 57 T CA -0.967 61.240 62.100 0.179 0.000 1.013 57 T CB 0.854 69.808 68.868 0.143 0.000 1.117 57 T HN 0.464 nan 8.240 nan 0.000 0.533 58 L N -0.249 121.068 121.223 0.157 0.000 2.042 58 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 58 L C 2.404 179.351 176.870 0.127 0.000 1.076 58 L CA 1.494 56.401 54.840 0.113 0.000 0.749 58 L CB -0.683 41.394 42.059 0.031 0.000 0.893 58 L HN 0.634 nan 8.230 nan 0.000 0.432 59 F N 1.459 121.391 119.950 -0.030 0.000 2.126 59 F HA -0.263 4.264 4.527 0.000 0.000 0.299 59 F C 2.281 178.030 175.800 -0.085 0.000 1.096 59 F CA 1.656 59.623 58.000 -0.055 0.000 1.255 59 F CB -0.399 38.571 39.000 -0.049 0.000 0.997 59 F HN 0.159 nan 8.300 nan 0.000 0.479 60 D N -0.774 119.579 120.400 -0.078 0.000 2.133 60 D HA -0.264 4.375 4.640 -0.000 0.000 0.195 60 D C 1.956 177.969 176.300 -0.478 0.000 0.997 60 D CA 1.775 55.571 54.000 -0.339 0.000 0.840 60 D CB -0.686 39.861 40.800 -0.422 0.000 0.947 60 D HN 0.393 nan 8.370 nan 0.000 0.452 61 Y N 0.826 121.045 120.300 -0.135 0.000 2.529 61 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 61 Y C 0.502 176.340 175.900 -0.103 0.000 1.177 61 Y CA 0.313 58.353 58.100 -0.099 0.000 1.305 61 Y CB -0.054 38.330 38.460 -0.127 0.000 1.047 61 Y HN -0.061 nan 8.280 nan 0.000 0.522 62 E N -1.484 118.657 120.200 -0.099 0.000 2.637 62 E HA -0.186 4.164 4.350 -0.000 0.000 0.265 62 E C -0.550 176.008 176.600 -0.070 0.000 1.073 62 E CA 0.381 56.724 56.400 -0.094 0.000 0.778 62 E CB -2.283 27.404 29.700 -0.022 0.000 1.362 62 E HN 0.112 nan 8.360 nan 0.000 0.413 63 V N 1.219 121.005 119.914 -0.213 0.000 2.521 63 V HA 0.089 4.209 4.120 -0.000 0.000 0.286 63 V C 1.181 177.211 176.094 -0.106 0.000 1.034 63 V CA 0.613 62.708 62.300 -0.341 0.000 1.045 63 V CB 0.642 32.188 31.823 -0.462 0.000 0.974 63 V HN 0.173 nan 8.190 nan 0.000 0.480 64 R N 2.992 123.465 120.500 -0.045 0.000 2.797 64 R HA 0.562 4.902 4.340 -0.000 0.000 0.251 64 R C -0.619 175.627 176.300 -0.090 0.000 1.107 64 R CA -1.268 54.810 56.100 -0.037 0.000 1.084 64 R CB 1.039 31.342 30.300 0.005 0.000 1.205 64 R HN 0.525 nan 8.270 nan 0.000 0.515 65 L N 2.673 123.797 121.223 -0.165 0.000 2.601 65 L HA -0.092 4.248 4.340 -0.000 0.000 0.277 65 L C 0.318 177.061 176.870 -0.212 0.000 1.219 65 L CA 0.993 55.629 54.840 -0.341 0.000 0.915 65 L CB -0.380 41.414 42.059 -0.442 0.000 1.160 65 L HN 0.727 nan 8.230 nan 0.000 0.494 66 N N 1.862 120.443 118.700 -0.197 0.000 2.782 66 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 66 N C -0.356 175.216 175.510 0.103 0.000 1.101 66 N CA 1.142 54.241 53.050 0.081 0.000 0.764 66 N CB -1.120 37.516 38.487 0.248 0.000 1.122 66 N HN 0.798 nan 8.380 nan 0.000 0.561 67 D N -0.528 119.915 120.400 0.072 0.000 2.371 67 D HA 0.302 4.942 4.640 -0.000 0.000 0.242 67 D C 0.297 176.694 176.300 0.162 0.000 1.218 67 D CA 0.616 54.700 54.000 0.141 0.000 0.945 67 D CB 0.595 41.501 40.800 0.177 0.000 1.137 67 D HN 0.080 nan 8.370 nan 0.000 0.464 68 T N 0.536 115.211 114.554 0.201 0.000 2.855 68 T HA 0.613 4.962 4.350 -0.000 0.000 0.281 68 T C -0.030 174.813 174.700 0.238 0.000 1.007 68 T CA -0.608 61.600 62.100 0.180 0.000 1.009 68 T CB 0.733 69.680 68.868 0.133 0.000 0.983 68 T HN 0.302 nan 8.240 nan 0.000 0.455 69 I N 0.201 120.883 120.570 0.188 0.000 2.569 69 I HA 0.745 4.915 4.170 -0.000 0.000 0.296 69 I C -0.642 175.547 176.117 0.119 0.000 1.028 69 I CA -1.151 60.262 61.300 0.188 0.000 1.082 69 I CB 1.690 39.760 38.000 0.117 0.000 1.264 69 I HN 0.267 nan 8.210 nan 0.000 0.429 70 Q N 4.078 123.959 119.800 0.136 0.000 2.259 70 Q HA 0.588 4.928 4.340 -0.000 0.000 0.249 70 Q C -1.041 175.022 176.000 0.105 0.000 0.914 70 Q CA -0.320 55.551 55.803 0.112 0.000 0.904 70 Q CB 1.806 30.614 28.738 0.117 0.000 1.213 70 Q HN 0.695 nan 8.270 nan 0.000 0.428 71 L N 3.294 124.522 121.223 0.008 0.000 2.305 71 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 71 L C -1.656 175.220 176.870 0.011 0.000 1.013 71 L CA -0.512 54.292 54.840 -0.059 0.000 0.819 71 L CB 1.010 42.872 42.059 -0.329 0.000 1.227 71 L HN 0.695 nan 8.230 nan 0.000 0.417 72 L N 5.823 127.108 121.223 0.103 0.000 2.317 72 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 72 L C -1.151 175.746 176.870 0.045 0.000 1.024 72 L CA -0.515 54.377 54.840 0.088 0.000 0.810 72 L CB 1.784 43.948 42.059 0.175 0.000 1.240 72 L HN 0.457 nan 8.230 nan 0.000 0.427 73 V N 5.618 125.547 119.914 0.025 0.000 2.370 73 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 73 V C 0.249 176.361 176.094 0.029 0.000 1.023 73 V CA -0.609 61.703 62.300 0.018 0.000 0.857 73 V CB 1.301 33.136 31.823 0.021 0.000 0.985 73 V HN 0.774 nan 8.190 nan 0.000 0.443 74 R N 3.185 123.702 120.500 0.028 0.000 2.539 74 R HA 0.229 4.569 4.340 -0.000 0.000 0.275 74 R C 0.768 177.082 176.300 0.023 0.000 1.077 74 R CA -0.635 55.482 56.100 0.027 0.000 1.097 74 R CB 0.853 31.168 30.300 0.025 0.000 1.018 74 R HN 0.619 nan 8.270 nan 0.000 0.483 75 Q N 0.460 120.273 119.800 0.021 0.000 2.083 75 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 75 Q C 0.938 176.948 176.000 0.017 0.000 0.969 75 Q CA 1.286 57.101 55.803 0.020 0.000 0.838 75 Q CB 0.035 28.783 28.738 0.017 0.000 0.900 75 Q HN 0.687 nan 8.270 nan 0.000 0.436 76 S N 0.000 115.709 115.700 0.016 0.000 0.000 76 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 76 S CA 0.000 58.208 58.200 0.013 0.000 0.000 76 S CB 0.000 63.207 63.200 0.011 0.000 0.000 76 S HN 0.000 nan 8.310 nan 0.000 0.000