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 1yce_1_j DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.126 0.000 1.302 2 D N 2.859 123.329 120.400 0.116 0.000 2.423 2 D HA 0.265 4.905 4.640 0.000 0.000 0.255 2 D C 0.568 176.919 176.300 0.085 0.000 1.174 2 D CA -0.546 53.507 54.000 0.088 0.000 1.008 2 D CB 0.734 41.589 40.800 0.092 0.000 1.101 2 D HN 0.682 nan 8.370 nan 0.000 0.516 3 M N 0.201 119.838 119.600 0.061 0.000 2.200 3 M HA 0.035 4.515 4.480 0.000 0.000 0.265 3 M C 1.529 177.872 176.300 0.072 0.000 1.066 3 M CA 0.922 56.251 55.300 0.048 0.000 1.127 3 M CB -0.763 31.858 32.600 0.034 0.000 1.379 3 M HN 0.497 nan 8.290 nan 0.000 0.420 4 L N -0.309 120.968 121.223 0.089 0.000 2.046 4 L HA -0.156 4.184 4.340 0.000 0.000 0.208 4 L C 2.189 179.162 176.870 0.172 0.000 1.077 4 L CA 1.947 56.845 54.840 0.096 0.000 0.747 4 L CB -1.240 40.861 42.059 0.069 0.000 0.896 4 L HN 0.485 nan 8.230 nan 0.000 0.432 5 F N -0.326 119.622 119.950 -0.003 0.000 2.102 5 F HA -0.262 4.265 4.527 0.000 0.000 0.298 5 F C 2.327 178.122 175.800 -0.009 0.000 1.105 5 F CA 1.021 59.017 58.000 -0.006 0.000 1.239 5 F CB -0.041 38.955 39.000 -0.007 0.000 0.991 5 F HN 0.233 nan 8.300 nan 0.000 0.474 6 A N 0.947 123.773 122.820 0.009 0.000 1.873 6 A HA -0.281 4.039 4.320 0.000 0.000 0.218 6 A C 2.125 179.699 177.584 -0.017 0.000 1.193 6 A CA 2.214 54.197 52.037 -0.090 0.000 0.629 6 A CB -0.862 18.098 19.000 -0.066 0.000 0.826 6 A HN 0.437 nan 8.150 nan 0.000 0.447 7 K N -1.058 119.363 120.400 0.034 0.000 2.009 7 K HA -0.141 4.179 4.320 0.000 0.000 0.210 7 K C 2.168 178.799 176.600 0.052 0.000 1.049 7 K CA 1.837 58.150 56.287 0.043 0.000 0.929 7 K CB -0.759 31.770 32.500 0.048 0.000 0.714 7 K HN 0.521 nan 8.250 nan 0.000 0.440 8 T N 1.469 116.075 114.554 0.087 0.000 2.624 8 T HA -0.173 4.177 4.350 0.000 0.000 0.268 8 T C 2.057 176.804 174.700 0.080 0.000 1.041 8 T CA 2.030 64.188 62.100 0.097 0.000 1.159 8 T CB -0.460 68.500 68.868 0.152 0.000 0.863 8 T HN 0.292 nan 8.240 nan 0.000 0.434 9 V N 0.091 120.052 119.914 0.078 0.000 2.591 9 V HA -0.004 4.116 4.120 0.000 0.000 0.249 9 V C 2.338 178.416 176.094 -0.027 0.000 1.053 9 V CA 1.049 63.367 62.300 0.029 0.000 1.068 9 V CB -0.842 30.981 31.823 -0.001 0.000 0.689 9 V HN 0.325 nan 8.190 nan 0.000 0.462 10 V N 0.558 120.445 119.914 -0.044 0.000 2.343 10 V HA -0.212 3.908 4.120 0.000 0.000 0.247 10 V C 2.630 178.732 176.094 0.014 0.000 1.051 10 V CA 2.676 64.938 62.300 -0.063 0.000 1.036 10 V CB -0.467 31.331 31.823 -0.041 0.000 0.654 10 V HN 0.561 nan 8.190 nan 0.000 0.451 11 L N -0.401 120.846 121.223 0.039 0.000 2.156 11 L HA -0.061 4.279 4.340 0.000 0.000 0.208 11 L C 2.681 179.569 176.870 0.030 0.000 1.095 11 L CA 1.197 56.065 54.840 0.048 0.000 0.770 11 L CB -0.803 41.278 42.059 0.035 0.000 0.914 11 L HN 0.350 nan 8.230 nan 0.000 0.439 12 A N 0.444 123.277 122.820 0.022 0.000 1.902 12 A HA -0.173 4.148 4.320 0.000 0.000 0.217 12 A C 2.518 180.108 177.584 0.011 0.000 1.181 12 A CA 1.837 53.884 52.037 0.016 0.000 0.623 12 A CB -0.626 18.386 19.000 0.021 0.000 0.818 12 A HN 0.384 nan 8.150 nan 0.000 0.443 13 A N -0.777 122.041 122.820 -0.002 0.000 2.014 13 A HA 0.038 4.358 4.320 0.000 0.000 0.218 13 A C 2.371 179.971 177.584 0.027 0.000 1.163 13 A CA 1.740 53.770 52.037 -0.011 0.000 0.652 13 A CB -0.636 18.325 19.000 -0.065 0.000 0.808 13 A HN 0.445 nan 8.150 nan 0.000 0.449 14 S N 0.266 116.004 115.700 0.063 0.000 2.368 14 S HA -0.047 4.424 4.470 0.000 0.000 0.225 14 S C 2.322 176.955 174.600 0.055 0.000 1.030 14 S CA 1.117 59.385 58.200 0.113 0.000 0.999 14 S CB -0.472 62.821 63.200 0.154 0.000 0.844 14 S HN 0.790 nan 8.310 nan 0.000 0.459 15 A N 1.233 124.070 122.820 0.027 0.000 1.908 15 A HA -0.082 4.238 4.320 0.000 0.000 0.218 15 A C 2.353 179.946 177.584 0.016 0.000 1.181 15 A CA 1.706 53.749 52.037 0.010 0.000 0.627 15 A CB -0.928 18.072 19.000 0.001 0.000 0.818 15 A HN 0.352 nan 8.150 nan 0.000 0.445 16 V N -0.227 119.698 119.914 0.018 0.000 2.323 16 V HA -0.128 3.992 4.120 0.000 0.000 0.244 16 V C 2.855 178.964 176.094 0.025 0.000 1.041 16 V CA 1.792 64.102 62.300 0.017 0.000 1.025 16 V CB -1.509 30.321 31.823 0.012 0.000 0.656 16 V HN 0.614 nan 8.190 nan 0.000 0.451 17 G N -0.004 108.817 108.800 0.035 0.000 2.505 17 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 17 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 17 G C 1.662 176.590 174.900 0.047 0.000 1.145 17 G CA 1.189 46.319 45.100 0.050 0.000 0.761 17 G HN 0.635 nan 8.290 nan 0.000 0.571 18 A N 0.200 123.045 122.820 0.042 0.000 2.119 18 A HA 0.347 4.667 4.320 0.000 0.000 0.217 18 A C 2.496 180.098 177.584 0.030 0.000 1.153 18 A CA 1.780 53.838 52.037 0.035 0.000 0.692 18 A CB -0.410 18.604 19.000 0.024 0.000 0.799 18 A HN 0.504 nan 8.150 nan 0.000 0.458 19 G N -1.189 107.626 108.800 0.025 0.000 2.486 19 G HA2 0.021 3.981 3.960 0.000 0.000 0.210 19 G HA3 0.021 3.981 3.960 0.000 0.000 0.210 19 G C 1.512 176.426 174.900 0.023 0.000 1.168 19 G CA 1.233 46.346 45.100 0.022 0.000 0.820 19 G HN 0.367 nan 8.290 nan 0.000 0.544 20 T N 2.337 116.905 114.554 0.024 0.000 2.635 20 T HA -0.144 4.206 4.350 0.000 0.000 0.267 20 T C 2.790 177.507 174.700 0.029 0.000 1.040 20 T CA 1.870 63.984 62.100 0.024 0.000 1.156 20 T CB -0.598 68.284 68.868 0.023 0.000 0.863 20 T HN 0.364 nan 8.240 nan 0.000 0.430 21 A N 2.045 124.886 122.820 0.035 0.000 1.940 21 A HA -0.173 4.148 4.320 0.000 0.000 0.221 21 A C 2.208 179.815 177.584 0.038 0.000 1.190 21 A CA 1.800 53.861 52.037 0.041 0.000 0.647 21 A CB -0.686 18.344 19.000 0.049 0.000 0.821 21 A HN 0.390 nan 8.150 nan 0.000 0.457 22 M N -0.714 118.905 119.600 0.033 0.000 2.630 22 M HA 0.101 4.581 4.480 0.000 0.000 0.254 22 M C 1.652 177.965 176.300 0.022 0.000 1.092 22 M CA 0.643 55.960 55.300 0.028 0.000 1.087 22 M CB -1.012 31.604 32.600 0.026 0.000 1.453 22 M HN 0.441 nan 8.290 nan 0.000 0.509 23 I N 0.222 120.806 120.570 0.022 0.000 2.756 23 I HA -0.177 3.993 4.170 0.000 0.000 0.262 23 I C 2.347 178.474 176.117 0.016 0.000 1.225 23 I CA 0.544 61.854 61.300 0.018 0.000 1.472 23 I CB -0.414 37.597 38.000 0.017 0.000 1.094 23 I HN 0.197 nan 8.210 nan 0.000 0.454 24 A N 0.837 123.669 122.820 0.020 0.000 2.172 24 A HA -0.053 4.267 4.320 0.000 0.000 0.216 24 A C 2.333 179.922 177.584 0.008 0.000 1.154 24 A CA 1.414 53.462 52.037 0.019 0.000 0.701 24 A CB -1.024 17.994 19.000 0.031 0.000 0.789 24 A HN 0.463 nan 8.150 nan 0.000 0.465 25 G N -0.214 108.590 108.800 0.007 0.000 2.598 25 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 25 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 25 G C 1.312 176.212 174.900 0.001 0.000 1.131 25 G CA 0.720 45.820 45.100 0.000 0.000 0.785 25 G HN 0.503 nan 8.290 nan 0.000 0.539 26 I N 1.291 121.864 120.570 0.004 0.000 2.335 26 I HA -0.145 4.025 4.170 0.000 0.000 0.251 26 I C 2.909 179.027 176.117 0.002 0.000 1.129 26 I CA 1.030 62.332 61.300 0.005 0.000 1.402 26 I CB -0.111 37.892 38.000 0.006 0.000 1.069 26 I HN 0.244 nan 8.210 nan 0.000 0.424 27 G N 1.280 110.079 108.800 -0.001 0.000 2.454 27 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 27 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 27 G C -0.572 174.324 174.900 -0.007 0.000 1.217 27 G CA 0.534 45.631 45.100 -0.005 0.000 0.799 27 G HN 0.265 nan 8.290 nan 0.000 0.538 28 P HA -0.069 nan 4.420 nan 0.000 0.217 28 P C 2.055 179.355 177.300 -0.000 0.000 1.148 28 P CA 1.710 64.801 63.100 -0.015 0.000 0.828 28 P CB -0.379 31.304 31.700 -0.029 0.000 0.783 29 G N -0.425 108.376 108.800 0.002 0.000 2.421 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 29 G C 1.605 176.517 174.900 0.020 0.000 1.171 29 G CA 0.785 45.890 45.100 0.009 0.000 0.775 29 G HN 0.158 nan 8.290 nan 0.000 0.543 30 V N 1.462 121.388 119.914 0.020 0.000 2.307 30 V HA -0.038 4.083 4.120 0.000 0.000 0.245 30 V C 3.118 179.245 176.094 0.054 0.000 1.045 30 V CA 2.071 64.390 62.300 0.033 0.000 1.024 30 V CB -1.086 30.747 31.823 0.018 0.000 0.651 30 V HN 0.434 nan 8.190 nan 0.000 0.449 31 G N -0.928 107.893 108.800 0.036 0.000 2.404 31 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 31 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 31 G C 1.459 176.413 174.900 0.090 0.000 1.174 31 G CA 0.562 45.690 45.100 0.046 0.000 0.780 31 G HN 0.555 nan 8.290 nan 0.000 0.537 32 Q N 0.228 120.061 119.800 0.055 0.000 2.364 32 Q HA 0.049 4.389 4.340 0.000 0.000 0.207 32 Q C 2.613 178.644 176.000 0.052 0.000 0.970 32 Q CA 0.656 56.487 55.803 0.047 0.000 0.888 32 Q CB -0.012 28.738 28.738 0.019 0.000 0.951 32 Q HN 0.470 nan 8.270 nan 0.000 0.469 33 G N 0.007 108.846 108.800 0.065 0.000 2.411 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.213 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.213 33 G C 1.107 176.048 174.900 0.068 0.000 1.166 33 G CA 0.166 45.297 45.100 0.051 0.000 0.802 33 G HN 0.320 nan 8.290 nan 0.000 0.533 34 Y N 2.175 122.472 120.300 -0.005 0.000 2.040 34 Y HA -0.231 4.319 4.550 0.000 0.000 0.275 34 Y C 2.974 178.872 175.900 -0.004 0.000 1.171 34 Y CA 2.233 60.331 58.100 -0.004 0.000 1.123 34 Y CB -0.491 37.967 38.460 -0.004 0.000 0.963 34 Y HN 0.251 nan 8.280 nan 0.000 0.493 35 A N 0.563 123.448 122.820 0.108 0.000 1.892 35 A HA -0.237 4.083 4.320 0.000 0.000 0.218 35 A C 2.456 180.001 177.584 -0.065 0.000 1.188 35 A CA 2.510 54.557 52.037 0.017 0.000 0.631 35 A CB -1.719 17.323 19.000 0.070 0.000 0.822 35 A HN 0.725 nan 8.150 nan 0.000 0.447 36 A N -0.651 122.145 122.820 -0.040 0.000 1.917 36 A HA 0.047 4.367 4.320 0.000 0.000 0.219 36 A C 2.439 179.971 177.584 -0.087 0.000 1.182 36 A CA 2.159 54.167 52.037 -0.048 0.000 0.633 36 A CB -1.452 17.533 19.000 -0.026 0.000 0.819 36 A HN 0.817 nan 8.150 nan 0.000 0.448 37 G N -0.343 108.376 108.800 -0.135 0.000 2.418 37 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 37 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 37 G C 1.571 176.349 174.900 -0.203 0.000 1.158 37 G CA 1.057 46.056 45.100 -0.169 0.000 0.771 37 G HN 0.430 nan 8.290 nan 0.000 0.545 38 K N 1.059 121.284 120.400 -0.292 0.000 2.148 38 K HA 0.128 4.448 4.320 0.000 0.000 0.204 38 K C 2.788 179.315 176.600 -0.123 0.000 1.050 38 K CA 1.056 57.201 56.287 -0.236 0.000 0.942 38 K CB -0.757 31.580 32.500 -0.271 0.000 0.724 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 A N 1.236 123.999 122.820 -0.096 0.000 1.877 39 A HA -0.113 4.207 4.320 0.000 0.000 0.216 39 A C 2.542 180.095 177.584 -0.052 0.000 1.186 39 A CA 1.540 53.543 52.037 -0.057 0.000 0.620 39 A CB -0.732 18.243 19.000 -0.041 0.000 0.822 39 A HN 0.036 nan 8.150 nan 0.000 0.443 40 V N 0.149 120.028 119.914 -0.058 0.000 2.255 40 V HA -0.330 3.790 4.120 0.000 0.000 0.247 40 V C 2.560 178.627 176.094 -0.046 0.000 1.051 40 V CA 2.500 64.772 62.300 -0.047 0.000 1.018 40 V CB -0.811 30.983 31.823 -0.048 0.000 0.641 40 V HN 0.819 nan 8.190 nan 0.000 0.445 41 E N -0.012 120.152 120.200 -0.059 0.000 2.136 41 E HA -0.273 4.077 4.350 0.000 0.000 0.202 41 E C 2.162 178.738 176.600 -0.040 0.000 1.019 41 E CA 2.063 58.432 56.400 -0.053 0.000 0.819 41 E CB -0.141 29.516 29.700 -0.072 0.000 0.739 41 E HN 0.614 nan 8.360 nan 0.000 0.458 42 S N -0.302 115.374 115.700 -0.041 0.000 2.446 42 S HA -0.069 4.401 4.470 0.000 0.000 0.225 42 S C 2.017 176.603 174.600 -0.023 0.000 1.016 42 S CA 0.763 58.945 58.200 -0.029 0.000 0.943 42 S CB 0.276 63.459 63.200 -0.028 0.000 0.786 42 S HN 0.418 nan 8.310 nan 0.000 0.508 43 V N 0.505 120.404 119.914 -0.024 0.000 2.720 43 V HA -0.017 4.103 4.120 0.000 0.000 0.256 43 V C 2.160 178.245 176.094 -0.016 0.000 1.082 43 V CA 1.374 63.663 62.300 -0.018 0.000 1.101 43 V CB -1.430 30.382 31.823 -0.017 0.000 0.693 43 V HN 0.410 nan 8.190 nan 0.000 0.479 44 A N 2.011 124.820 122.820 -0.017 0.000 1.861 44 A HA -0.013 4.307 4.320 0.000 0.000 0.212 44 A C 2.454 180.030 177.584 -0.013 0.000 1.199 44 A CA 1.398 53.426 52.037 -0.015 0.000 0.613 44 A CB -0.404 18.586 19.000 -0.017 0.000 0.846 44 A HN 0.669 nan 8.150 nan 0.000 0.446 45 R N -0.887 119.604 120.500 -0.014 0.000 2.254 45 R HA 0.151 4.491 4.340 0.000 0.000 0.195 45 R C -0.210 176.085 176.300 -0.010 0.000 0.957 45 R CA 0.656 56.749 56.100 -0.011 0.000 1.024 45 R CB 0.005 30.297 30.300 -0.012 0.000 0.952 45 R HN 0.423 nan 8.270 nan 0.000 0.484 46 Q N 0.517 120.310 119.800 -0.010 0.000 3.090 46 Q HA 0.266 4.606 4.340 0.000 0.000 0.241 46 Q C -2.316 173.679 176.000 -0.008 0.000 0.958 46 Q CA -1.866 53.932 55.803 -0.008 0.000 0.715 46 Q CB 2.401 31.134 28.738 -0.008 0.000 1.298 46 Q HN 0.140 nan 8.270 nan 0.000 0.468 47 P HA -0.043 nan 4.420 nan 0.000 0.240 47 P C 0.287 177.583 177.300 -0.006 0.000 1.190 47 P CA 0.621 63.716 63.100 -0.007 0.000 0.781 47 P CB 0.495 32.191 31.700 -0.007 0.000 0.931 48 E N -0.278 119.919 120.200 -0.005 0.000 2.481 48 E HA 0.121 4.471 4.350 0.000 0.000 0.195 48 E C 1.267 177.864 176.600 -0.004 0.000 1.047 48 E CA 0.213 56.610 56.400 -0.004 0.000 0.867 48 E CB -0.124 29.574 29.700 -0.004 0.000 0.858 48 E HN 0.151 nan 8.360 nan 0.000 0.513 49 A N 0.677 123.494 122.820 -0.005 0.000 2.545 49 A HA 0.111 4.431 4.320 0.000 0.000 0.277 49 A C 1.528 179.108 177.584 -0.006 0.000 1.301 49 A CA -0.280 51.754 52.037 -0.005 0.000 0.935 49 A CB -0.000 18.997 19.000 -0.005 0.000 1.093 49 A HN -0.019 nan 8.150 nan 0.000 0.519 50 K N 0.179 120.575 120.400 -0.007 0.000 2.057 50 K HA -0.118 4.202 4.320 0.000 0.000 0.207 50 K C 1.979 178.575 176.600 -0.007 0.000 1.049 50 K CA 1.536 57.819 56.287 -0.008 0.000 0.931 50 K CB -0.311 32.184 32.500 -0.008 0.000 0.714 50 K HN 0.444 nan 8.250 nan 0.000 0.440 51 G N 1.185 109.982 108.800 -0.005 0.000 2.484 51 G HA2 -0.280 3.680 3.960 0.000 0.000 0.215 51 G HA3 -0.280 3.680 3.960 0.000 0.000 0.215 51 G C 0.979 175.877 174.900 -0.003 0.000 1.219 51 G CA 1.177 46.275 45.100 -0.004 0.000 0.791 51 G HN 0.302 nan 8.290 nan 0.000 0.550 52 D N 0.624 121.022 120.400 -0.003 0.000 2.157 52 D HA -0.145 4.495 4.640 0.000 0.000 0.191 52 D C 2.458 178.756 176.300 -0.003 0.000 1.004 52 D CA 0.803 54.802 54.000 -0.002 0.000 0.854 52 D CB -0.324 40.475 40.800 -0.002 0.000 0.936 52 D HN 0.384 nan 8.370 nan 0.000 0.446 53 I N 0.087 120.654 120.570 -0.005 0.000 2.163 53 I HA -0.258 3.912 4.170 0.000 0.000 0.243 53 I C 2.296 178.408 176.117 -0.007 0.000 1.085 53 I CA 0.874 62.169 61.300 -0.008 0.000 1.347 53 I CB -0.101 37.891 38.000 -0.012 0.000 1.044 53 I HN -0.020 nan 8.210 nan 0.000 0.408 54 I N 0.062 120.628 120.570 -0.007 0.000 2.286 54 I HA -0.237 3.933 4.170 0.000 0.000 0.245 54 I C 2.669 178.783 176.117 -0.004 0.000 1.104 54 I CA 1.434 62.730 61.300 -0.007 0.000 1.397 54 I CB -0.278 37.718 38.000 -0.007 0.000 1.072 54 I HN 0.246 nan 8.210 nan 0.000 0.417 55 S N -0.540 115.158 115.700 -0.003 0.000 2.402 55 S HA -0.156 4.314 4.470 0.000 0.000 0.229 55 S C 1.970 176.571 174.600 0.001 0.000 1.021 55 S CA 1.629 59.829 58.200 -0.001 0.000 0.974 55 S CB -0.978 62.221 63.200 -0.001 0.000 0.800 55 S HN 0.374 nan 8.310 nan 0.000 0.484 56 T N 2.661 117.216 114.554 0.001 0.000 2.701 56 T HA 0.009 4.359 4.350 0.000 0.000 0.263 56 T C 1.751 176.454 174.700 0.006 0.000 1.040 56 T CA 1.443 63.546 62.100 0.004 0.000 1.147 56 T CB -0.467 68.404 68.868 0.005 0.000 0.865 56 T HN 0.414 nan 8.240 nan 0.000 0.426 57 M N 1.130 120.731 119.600 0.002 0.000 2.088 57 M HA -0.178 4.302 4.480 0.000 0.000 0.256 57 M C 2.229 178.531 176.300 0.004 0.000 1.071 57 M CA 1.839 57.141 55.300 0.003 0.000 1.097 57 M CB -0.499 32.098 32.600 -0.005 0.000 1.315 57 M HN 0.098 nan 8.290 nan 0.000 0.406 58 V N 0.868 120.782 119.914 0.001 0.000 2.255 58 V HA -0.329 3.791 4.120 0.000 0.000 0.247 58 V C 2.476 178.570 176.094 0.000 0.000 1.051 58 V CA 2.070 64.370 62.300 -0.001 0.000 1.018 58 V CB -0.885 30.936 31.823 -0.002 0.000 0.641 58 V HN 0.603 nan 8.190 nan 0.000 0.445 59 L N 0.202 121.426 121.223 0.002 0.000 2.012 59 L HA -0.169 4.171 4.340 0.000 0.000 0.210 59 L C 2.386 179.258 176.870 0.004 0.000 1.073 59 L CA 2.389 57.231 54.840 0.002 0.000 0.748 59 L CB -1.030 41.031 42.059 0.004 0.000 0.891 59 L HN 0.476 nan 8.230 nan 0.000 0.431 60 G N -1.327 107.478 108.800 0.008 0.000 2.404 60 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 60 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 60 G C 1.376 176.282 174.900 0.010 0.000 1.174 60 G CA 0.416 45.524 45.100 0.013 0.000 0.780 60 G HN 0.453 nan 8.290 nan 0.000 0.537 61 Q N 0.236 120.042 119.800 0.010 0.000 2.096 61 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 61 Q C 3.030 179.024 176.000 -0.010 0.000 0.982 61 Q CA 1.388 57.193 55.803 0.004 0.000 0.850 61 Q CB -0.316 28.425 28.738 0.004 0.000 0.901 61 Q HN 0.475 nan 8.270 nan 0.000 0.422 62 A N 0.410 123.223 122.820 -0.011 0.000 1.883 62 A HA -0.179 4.141 4.320 0.000 0.000 0.217 62 A C 2.343 179.910 177.584 -0.029 0.000 1.186 62 A CA 1.675 53.700 52.037 -0.020 0.000 0.624 62 A CB -0.885 18.108 19.000 -0.013 0.000 0.822 62 A HN 0.240 nan 8.150 nan 0.000 0.444 63 V N -0.304 119.598 119.914 -0.019 0.000 2.380 63 V HA -0.267 3.853 4.120 0.000 0.000 0.251 63 V C 2.827 178.896 176.094 -0.040 0.000 1.063 63 V CA 1.994 64.280 62.300 -0.023 0.000 1.055 63 V CB -1.166 30.654 31.823 -0.006 0.000 0.657 63 V HN 0.625 nan 8.190 nan 0.000 0.455 64 A N -0.600 122.200 122.820 -0.033 0.000 2.208 64 A HA -0.041 4.279 4.320 0.000 0.000 0.209 64 A C 2.096 179.644 177.584 -0.061 0.000 1.161 64 A CA 1.098 53.113 52.037 -0.036 0.000 0.782 64 A CB -0.255 18.737 19.000 -0.013 0.000 0.816 64 A HN 0.525 nan 8.150 nan 0.000 0.477 65 E N 0.517 120.672 120.200 -0.075 0.000 2.230 65 E HA -0.100 4.250 4.350 0.000 0.000 0.192 65 E C 2.121 178.609 176.600 -0.186 0.000 0.987 65 E CA 1.157 57.498 56.400 -0.098 0.000 0.841 65 E CB -0.217 29.438 29.700 -0.075 0.000 0.783 65 E HN 0.632 nan 8.360 nan 0.000 0.481 66 S N -0.475 115.082 115.700 -0.238 0.000 2.374 66 S HA -0.273 4.197 4.470 0.000 0.000 0.227 66 S C 2.213 176.262 174.600 -0.919 0.000 1.037 66 S CA 2.047 59.967 58.200 -0.467 0.000 1.024 66 S CB -1.472 61.514 63.200 -0.357 0.000 0.861 66 S HN 0.455 nan 8.310 nan 0.000 0.456 67 T N -1.231 112.938 114.554 -0.643 0.000 2.881 67 T HA 0.102 4.452 4.350 0.000 0.000 0.270 67 T C 1.943 176.528 174.700 -0.192 0.000 1.068 67 T CA 1.247 63.095 62.100 -0.421 0.000 1.131 67 T CB -1.194 67.625 68.868 -0.082 0.000 0.871 67 T HN 0.529 nan 8.240 nan 0.000 0.479 68 G N 1.330 110.030 108.800 -0.168 0.000 2.421 68 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 68 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 68 G C 1.448 176.308 174.900 -0.067 0.000 1.143 68 G CA 0.405 45.458 45.100 -0.078 0.000 0.784 68 G HN 0.459 nan 8.290 nan 0.000 0.541 69 I N 0.291 120.781 120.570 -0.135 0.000 2.353 69 I HA -0.036 4.135 4.170 0.000 0.000 0.248 69 I C 2.431 178.586 176.117 0.064 0.000 1.119 69 I CA 0.479 61.744 61.300 -0.058 0.000 1.417 69 I CB -1.181 36.768 38.000 -0.085 0.000 1.078 69 I HN 0.125 nan 8.210 nan 0.000 0.421 70 Y N 1.505 121.811 120.300 0.009 0.000 2.089 70 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 70 Y C 3.018 178.925 175.900 0.011 0.000 1.139 70 Y CA 0.832 58.937 58.100 0.008 0.000 1.123 70 Y CB -1.548 36.916 38.460 0.007 0.000 0.980 70 Y HN 0.089 nan 8.280 nan 0.000 0.493 71 S N 0.260 116.072 115.700 0.186 0.000 2.374 71 S HA -0.204 4.266 4.470 0.000 0.000 0.227 71 S C 2.115 176.763 174.600 0.081 0.000 1.037 71 S CA 1.502 59.765 58.200 0.105 0.000 1.024 71 S CB -0.799 62.444 63.200 0.072 0.000 0.861 71 S HN 0.350 nan 8.310 nan 0.000 0.456 72 L N 1.612 122.878 121.223 0.071 0.000 2.046 72 L HA -0.008 4.332 4.340 0.000 0.000 0.208 72 L C 2.139 179.051 176.870 0.070 0.000 1.077 72 L CA 1.616 56.491 54.840 0.059 0.000 0.747 72 L CB -0.687 41.397 42.059 0.041 0.000 0.896 72 L HN 0.151 nan 8.230 nan 0.000 0.432 73 V N -0.691 119.274 119.914 0.085 0.000 2.809 73 V HA -0.204 3.916 4.120 0.000 0.000 0.256 73 V C 2.377 178.507 176.094 0.060 0.000 1.080 73 V CA 1.636 63.981 62.300 0.075 0.000 1.102 73 V CB -0.234 31.642 31.823 0.087 0.000 0.705 73 V HN 0.405 nan 8.190 nan 0.000 0.475 74 I N 0.001 120.608 120.570 0.062 0.000 2.277 74 I HA -0.109 4.061 4.170 0.000 0.000 0.243 74 I C 2.578 178.719 176.117 0.039 0.000 1.094 74 I CA 1.292 62.616 61.300 0.040 0.000 1.393 74 I CB -0.387 37.639 38.000 0.042 0.000 1.078 74 I HN 0.246 nan 8.210 nan 0.000 0.417 75 A N 0.561 123.411 122.820 0.050 0.000 1.933 75 A HA -0.153 4.167 4.320 0.000 0.000 0.218 75 A C 2.255 179.874 177.584 0.059 0.000 1.175 75 A CA 1.342 53.407 52.037 0.047 0.000 0.628 75 A CB -0.835 18.194 19.000 0.048 0.000 0.814 75 A HN 0.391 nan 8.150 nan 0.000 0.444 76 L N -0.790 120.487 121.223 0.090 0.000 2.141 76 L HA -0.141 4.199 4.340 0.000 0.000 0.209 76 L C 2.391 179.347 176.870 0.144 0.000 1.094 76 L CA 0.954 55.891 54.840 0.162 0.000 0.763 76 L CB -0.410 41.740 42.059 0.151 0.000 0.908 76 L HN 0.389 nan 8.230 nan 0.000 0.437 77 I N -0.460 120.151 120.570 0.068 0.000 2.233 77 I HA -0.286 3.885 4.170 0.000 0.000 0.243 77 I C 2.362 178.473 176.117 -0.010 0.000 1.093 77 I CA 1.144 62.460 61.300 0.026 0.000 1.380 77 I CB -0.132 37.858 38.000 -0.016 0.000 1.067 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 L N 0.167 121.380 121.223 -0.016 0.000 2.079 78 L HA -0.234 4.106 4.340 0.000 0.000 0.210 78 L C 2.419 179.263 176.870 -0.042 0.000 1.081 78 L CA 1.331 56.158 54.840 -0.020 0.000 0.752 78 L CB -0.469 41.605 42.059 0.025 0.000 0.896 78 L HN 0.296 nan 8.230 nan 0.000 0.433 79 L N -2.220 118.953 121.223 -0.084 0.000 2.162 79 L HA -0.127 4.213 4.340 0.000 0.000 0.205 79 L C 1.751 178.372 176.870 -0.415 0.000 1.086 79 L CA 1.309 55.983 54.840 -0.276 0.000 0.778 79 L CB -0.249 41.565 42.059 -0.408 0.000 0.928 79 L HN 0.260 nan 8.230 nan 0.000 0.446 80 Y N -1.113 119.187 120.300 -0.000 0.000 2.432 80 Y HA 0.419 4.969 4.550 0.000 0.000 0.252 80 Y C 0.849 176.742 175.900 -0.012 0.000 1.097 80 Y CA -0.119 57.979 58.100 -0.003 0.000 1.250 80 Y CB 0.767 39.226 38.460 -0.002 0.000 1.245 80 Y HN -0.013 nan 8.280 nan 0.000 0.522 81 A N 1.023 123.905 122.820 0.103 0.000 3.370 81 A HA 0.208 4.528 4.320 0.000 0.000 0.295 81 A C -0.956 176.613 177.584 -0.025 0.000 1.030 81 A CA -0.587 51.474 52.037 0.040 0.000 0.883 81 A CB -0.263 18.756 19.000 0.032 0.000 1.191 81 A HN 0.183 nan 8.150 nan 0.000 0.507 82 N N 1.910 120.593 118.700 -0.029 0.000 2.458 82 N HA 0.232 4.972 4.740 0.000 0.000 0.270 82 N C -1.856 173.582 175.510 -0.121 0.000 1.102 82 N CA -1.097 51.907 53.050 -0.076 0.000 0.967 82 N CB 1.588 40.066 38.487 -0.015 0.000 1.078 82 N HN 0.146 nan 8.380 nan 0.000 0.471 83 P HA 0.105 nan 4.420 nan 0.000 0.224 83 P C 0.686 177.870 177.300 -0.193 0.000 1.157 83 P CA 0.816 63.722 63.100 -0.324 0.000 0.799 83 P CB 0.169 31.536 31.700 -0.555 0.000 0.809 84 F N -0.216 119.731 119.950 -0.004 0.000 2.219 84 F HA -0.093 4.434 4.527 0.000 0.000 0.294 84 F C 2.327 178.122 175.800 -0.009 0.000 1.086 84 F CA 0.422 58.417 58.000 -0.009 0.000 1.330 84 F CB -1.038 37.955 39.000 -0.012 0.000 1.047 84 F HN -0.286 nan 8.300 nan 0.000 0.495 85 V N -1.055 118.974 119.914 0.192 0.000 2.546 85 V HA -0.164 3.956 4.120 0.000 0.000 0.254 85 V C 2.001 178.137 176.094 0.069 0.000 1.076 85 V CA 2.158 64.521 62.300 0.105 0.000 1.087 85 V CB -1.711 30.155 31.823 0.072 0.000 0.674 85 V HN 0.333 nan 8.190 nan 0.000 0.470 86 G N -0.363 108.472 108.800 0.058 0.000 2.712 86 G HA2 0.132 4.092 3.960 0.000 0.000 0.212 86 G HA3 0.132 4.092 3.960 0.000 0.000 0.212 86 G C 1.365 176.289 174.900 0.041 0.000 1.142 86 G CA 0.474 45.596 45.100 0.037 0.000 0.789 86 G HN 0.553 nan 8.290 nan 0.000 0.535 87 L N 0.049 121.310 121.223 0.064 0.000 2.446 87 L HA 0.309 4.649 4.340 0.000 0.000 0.219 87 L C 0.819 177.714 176.870 0.042 0.000 1.116 87 L CA -0.109 54.767 54.840 0.059 0.000 0.844 87 L CB -0.129 41.986 42.059 0.093 0.000 0.970 87 L HN 0.059 nan 8.230 nan 0.000 0.457 88 L N 0.862 122.110 121.223 0.043 0.000 2.410 88 L HA 0.289 4.629 4.340 0.000 0.000 0.273 88 L C 1.246 178.126 176.870 0.016 0.000 1.152 88 L CA 0.027 54.879 54.840 0.020 0.000 0.855 88 L CB 0.036 42.107 42.059 0.019 0.000 1.129 88 L HN 0.238 nan 8.230 nan 0.000 0.463 89 G N 0.000 108.804 108.800 0.006 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.104 45.100 0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925