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 2hl5_1_C DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGMTLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VFEDGA 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.296 177.300 -0.007 0.000 0.000 26 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 26 P CB 0.000 31.695 31.700 -0.009 0.000 0.000 27 L N 3.212 124.431 121.223 -0.006 0.000 2.313 27 L HA 0.526 4.848 4.340 -0.029 0.000 0.282 27 L C 0.140 177.003 176.870 -0.012 0.000 1.092 27 L CA 0.688 55.525 54.840 -0.006 0.000 0.831 27 L CB 0.030 42.088 42.059 -0.001 0.000 1.159 27 L HN 0.313 nan 8.230 nan 0.000 0.442 28 R N 2.599 123.091 120.500 -0.014 0.000 2.867 28 R HA 0.579 4.902 4.340 -0.029 0.000 0.268 28 R C -1.191 175.094 176.300 -0.024 0.000 1.014 28 R CA -1.242 54.846 56.100 -0.020 0.000 0.946 28 R CB 1.773 32.063 30.300 -0.017 0.000 1.208 28 R HN 0.276 nan 8.270 nan 0.000 0.477 29 V N 1.758 121.655 119.914 -0.029 0.000 2.540 29 V HA 0.143 4.246 4.120 -0.029 0.000 0.297 29 V C 1.286 177.367 176.094 -0.022 0.000 1.024 29 V CA 2.115 64.397 62.300 -0.030 0.000 1.105 29 V CB 0.668 32.478 31.823 -0.021 0.000 0.938 29 V HN 1.142 nan 8.190 nan 0.000 0.482 30 G N 3.885 112.669 108.800 -0.027 0.000 2.232 30 G HA2 -0.232 3.710 3.960 -0.029 0.000 0.226 30 G HA3 -0.232 3.710 3.960 -0.029 0.000 0.226 30 G C 0.459 175.350 174.900 -0.015 0.000 0.996 30 G CA 0.067 45.156 45.100 -0.018 0.000 0.626 30 G HN 0.733 nan 8.290 nan 0.000 0.509 31 S N 2.083 117.774 115.700 -0.015 0.000 2.552 31 S HA 0.401 4.853 4.470 -0.029 0.000 0.289 31 S C 0.723 175.325 174.600 0.003 0.000 1.304 31 S CA -0.068 58.129 58.200 -0.006 0.000 1.063 31 S CB 0.625 63.824 63.200 -0.003 0.000 0.848 31 S HN 0.421 nan 8.310 nan 0.000 0.499 32 R N 2.099 122.607 120.500 0.013 0.000 2.308 32 R HA 0.484 4.807 4.340 -0.029 0.000 0.305 32 R C -0.000 176.347 176.300 0.078 0.000 1.053 32 R CA -0.325 55.800 56.100 0.041 0.000 0.957 32 R CB 0.683 31.005 30.300 0.036 0.000 1.022 32 R HN 0.530 nan 8.270 nan 0.000 0.461 33 V N -1.282 118.689 119.914 0.096 0.000 3.160 33 V HA 0.614 4.717 4.120 -0.029 0.000 0.310 33 V C -0.594 175.567 176.094 0.110 0.000 1.181 33 V CA -1.018 61.346 62.300 0.106 0.000 1.047 33 V CB 2.661 34.520 31.823 0.058 0.000 1.068 33 V HN 0.698 nan 8.190 nan 0.000 0.441 34 E N 0.355 120.600 120.200 0.074 0.000 2.234 34 E HA 0.620 4.953 4.350 -0.029 0.000 0.266 34 E C -1.461 175.140 176.600 0.002 0.000 0.877 34 E CA -0.860 55.546 56.400 0.010 0.000 0.758 34 E CB 2.449 32.087 29.700 -0.102 0.000 1.170 34 E HN 0.728 nan 8.360 nan 0.000 0.415 35 V N 5.660 125.579 119.914 0.008 0.000 2.446 35 V HA 0.071 4.174 4.120 -0.029 0.000 0.276 35 V C 0.529 176.593 176.094 -0.050 0.000 1.030 35 V CA 0.123 62.424 62.300 0.003 0.000 1.033 35 V CB -0.063 31.784 31.823 0.040 0.000 0.993 35 V HN 0.618 nan 8.190 nan 0.000 0.477 36 I N 4.275 124.823 120.570 -0.036 0.000 2.683 36 I HA 0.135 4.288 4.170 -0.029 0.000 0.286 36 I C 1.438 177.518 176.117 -0.061 0.000 1.175 36 I CA 0.721 61.990 61.300 -0.051 0.000 1.429 36 I CB 0.601 38.585 38.000 -0.027 0.000 1.371 36 I HN 0.725 nan 8.210 nan 0.000 0.569 37 G N 5.894 114.645 108.800 -0.081 0.000 3.575 37 G HA2 0.100 4.042 3.960 -0.029 0.000 0.273 37 G HA3 0.100 4.042 3.960 -0.029 0.000 0.273 37 G C 0.518 175.328 174.900 -0.149 0.000 1.053 37 G CA -0.371 44.668 45.100 -0.102 0.000 0.803 37 G HN 0.410 nan 8.290 nan 0.000 0.528 38 K N 0.452 120.733 120.400 -0.198 0.000 2.494 38 K HA 0.029 4.332 4.320 -0.029 0.000 0.273 38 K C 1.561 177.934 176.600 -0.377 0.000 0.970 38 K CA 0.497 56.559 56.287 -0.375 0.000 0.963 38 K CB 1.023 33.183 32.500 -0.567 0.000 0.913 38 K HN 0.098 nan 8.250 nan 0.000 0.502 39 G N 1.606 110.166 108.800 -0.400 0.000 2.776 39 G HA2 -0.120 3.822 3.960 -0.029 0.000 0.209 39 G HA3 -0.120 3.822 3.960 -0.029 0.000 0.209 39 G C 0.193 175.038 174.900 -0.092 0.000 1.145 39 G CA 0.169 45.148 45.100 -0.201 0.000 0.791 39 G HN 0.631 nan 8.290 nan 0.000 0.530 40 H N 0.969 120.009 119.070 -0.050 0.000 3.017 40 H HA 0.269 4.810 4.556 -0.026 0.000 0.276 40 H C 0.442 175.759 175.328 -0.018 0.000 1.062 40 H CA -0.493 55.537 56.048 -0.029 0.000 1.486 40 H CB 0.626 30.376 29.762 -0.021 0.000 1.507 40 H HN 0.107 nan 8.280 nan 0.000 0.508 41 R N 2.666 123.240 120.500 0.123 0.000 2.459 41 R HA 0.555 4.878 4.340 -0.029 0.000 0.281 41 R C 0.220 176.574 176.300 0.089 0.000 1.050 41 R CA -0.506 55.652 56.100 0.096 0.000 1.055 41 R CB 1.543 31.910 30.300 0.111 0.000 1.045 41 R HN 0.778 nan 8.270 nan 0.000 0.495 42 G N 0.012 108.858 108.800 0.077 0.000 2.550 42 G HA2 0.329 4.271 3.960 -0.029 0.000 0.293 42 G HA3 0.329 4.271 3.960 -0.029 0.000 0.293 42 G C -1.420 173.497 174.900 0.029 0.000 1.402 42 G CA -0.480 44.650 45.100 0.050 0.000 0.784 42 G HN 0.371 nan 8.290 nan 0.000 0.482 43 T N 0.401 114.952 114.554 -0.006 0.000 2.807 43 T HA 0.508 4.840 4.350 -0.029 0.000 0.279 43 T C 0.038 174.685 174.700 -0.089 0.000 0.993 43 T CA -0.315 61.767 62.100 -0.029 0.000 0.970 43 T CB 1.778 70.631 68.868 -0.024 0.000 0.950 43 T HN 0.454 nan 8.240 nan 0.000 0.441 44 V N 3.079 122.948 119.914 -0.076 0.000 2.479 44 V HA 0.346 4.448 4.120 -0.029 0.000 0.281 44 V C 1.049 177.053 176.094 -0.152 0.000 1.031 44 V CA 0.293 62.526 62.300 -0.112 0.000 1.038 44 V CB 0.675 32.465 31.823 -0.055 0.000 0.981 44 V HN 1.155 nan 8.190 nan 0.000 0.478 45 A N 4.870 127.513 122.820 -0.294 0.000 2.259 45 A HA 0.369 4.672 4.320 -0.029 0.000 0.213 45 A C 0.161 177.711 177.584 -0.056 0.000 1.209 45 A CA 0.191 52.062 52.037 -0.277 0.000 0.910 45 A CB 0.369 18.982 19.000 -0.646 0.000 0.946 45 A HN 0.762 nan 8.150 nan 0.000 0.497 46 Y N -0.998 119.190 120.300 -0.187 0.000 2.436 46 Y HA 0.496 5.035 4.550 -0.020 0.000 0.327 46 Y C -1.823 174.141 175.900 0.107 0.000 1.138 46 Y CA -0.913 57.226 58.100 0.066 0.000 1.042 46 Y CB 1.808 40.443 38.460 0.291 0.000 1.302 46 Y HN -0.093 nan 8.280 nan 0.000 0.439 47 V N 6.124 125.855 119.914 -0.306 0.000 2.482 47 V HA 0.942 5.044 4.120 -0.029 0.000 0.295 47 V C 0.075 175.981 176.094 -0.313 0.000 1.026 47 V CA 0.247 62.463 62.300 -0.140 0.000 0.856 47 V CB 0.810 32.587 31.823 -0.077 0.000 1.001 47 V HN 1.204 nan 8.190 nan 0.000 0.424 48 G N 4.459 113.251 108.800 -0.012 0.000 2.347 48 G HA2 0.146 4.088 3.960 -0.029 0.000 0.224 48 G HA3 0.146 4.088 3.960 -0.029 0.000 0.224 48 G C -0.973 174.097 174.900 0.283 0.000 1.318 48 G CA -0.866 44.268 45.100 0.058 0.000 1.016 48 G HN 0.497 nan 8.290 nan 0.000 0.469 49 M N 1.323 121.067 119.600 0.240 0.000 2.241 49 M HA 0.556 5.018 4.480 -0.029 0.000 0.335 49 M C 0.688 177.101 176.300 0.188 0.000 1.122 49 M CA 0.239 55.659 55.300 0.200 0.000 1.164 49 M CB 1.426 34.102 32.600 0.126 0.000 1.459 49 M HN 0.903 nan 8.290 nan 0.000 0.461 50 T N -1.442 113.048 114.554 -0.107 0.000 2.883 50 T HA 0.502 4.835 4.350 -0.029 0.000 0.296 50 T C 0.327 174.818 174.700 -0.347 0.000 1.117 50 T CA -1.049 60.784 62.100 -0.445 0.000 1.006 50 T CB 0.993 68.812 68.868 -1.747 0.000 1.191 50 T HN 0.625 nan 8.240 nan 0.000 0.508 51 L N 0.676 121.803 121.223 -0.160 0.000 2.395 51 L HA 0.182 4.505 4.340 -0.029 0.000 0.218 51 L C 2.029 178.835 176.870 -0.108 0.000 1.130 51 L CA 0.753 55.550 54.840 -0.073 0.000 0.826 51 L CB -0.470 41.612 42.059 0.039 0.000 0.941 51 L HN 0.809 nan 8.230 nan 0.000 0.451 52 F N -0.899 118.953 119.950 -0.162 0.000 2.416 52 F HA 0.488 4.999 4.527 -0.026 0.000 0.296 52 F C 0.795 176.487 175.800 -0.180 0.000 1.099 52 F CA -0.061 57.811 58.000 -0.213 0.000 1.427 52 F CB -0.224 38.571 39.000 -0.342 0.000 1.079 52 F HN -0.100 nan 8.300 nan 0.000 0.536 53 A N 0.389 123.014 122.820 -0.326 0.000 2.612 53 A HA 0.546 4.849 4.320 -0.029 0.000 0.293 53 A C -0.135 177.526 177.584 0.128 0.000 1.075 53 A CA -0.294 51.772 52.037 0.049 0.000 0.680 53 A CB 0.199 19.409 19.000 0.349 0.000 1.279 53 A HN 0.303 nan 8.150 nan 0.000 0.411 54 T N -0.589 114.076 114.554 0.184 0.000 2.788 54 T HA 0.663 4.996 4.350 -0.029 0.000 0.287 54 T C 0.950 175.726 174.700 0.125 0.000 1.007 54 T CA 0.829 63.002 62.100 0.123 0.000 1.005 54 T CB 0.792 69.700 68.868 0.066 0.000 1.012 54 T HN 2.750 nan 8.240 nan 0.000 0.530 55 G N 0.389 109.202 108.800 0.022 0.000 2.725 55 G HA2 -0.153 3.790 3.960 -0.029 0.000 0.220 55 G HA3 -0.153 3.790 3.960 -0.029 0.000 0.220 55 G C -0.574 174.248 174.900 -0.129 0.000 1.357 55 G CA -0.112 44.935 45.100 -0.088 0.000 0.866 55 G HN 0.991 nan 8.290 nan 0.000 0.548 56 K N -0.518 119.743 120.400 -0.232 0.000 2.201 56 K HA 0.523 4.825 4.320 -0.029 0.000 0.278 56 K C -0.821 175.564 176.600 -0.359 0.000 1.027 56 K CA -0.658 55.534 56.287 -0.158 0.000 0.909 56 K CB 0.596 33.035 32.500 -0.100 0.000 1.062 56 K HN 0.453 nan 8.250 nan 0.000 0.465 57 W N 2.751 124.105 121.300 0.091 0.000 2.761 57 W HA 0.413 5.062 4.660 -0.018 0.000 0.340 57 W C -1.015 175.699 176.519 0.324 0.000 1.072 57 W CA -0.860 56.610 57.345 0.208 0.000 1.215 57 W CB 1.897 31.439 29.460 0.137 0.000 1.420 57 W HN 0.097 nan 8.180 nan 0.000 0.519 58 V N 2.598 122.881 119.914 0.615 0.000 2.409 58 V HA 0.662 4.765 4.120 -0.029 0.000 0.291 58 V C 0.297 176.600 176.094 0.349 0.000 1.020 58 V CA -0.868 61.675 62.300 0.405 0.000 0.848 58 V CB 1.035 32.972 31.823 0.189 0.000 0.990 58 V HN 0.686 nan 8.190 nan 0.000 0.430 59 G N 3.698 112.558 108.800 0.100 0.000 2.322 59 G HA2 0.574 4.516 3.960 -0.029 0.000 0.309 59 G HA3 0.574 4.516 3.960 -0.029 0.000 0.309 59 G C -0.837 173.697 174.900 -0.611 0.000 1.121 59 G CA -0.283 44.440 45.100 -0.628 0.000 0.886 59 G HN 0.546 nan 8.290 nan 0.000 0.447 60 V N 3.868 123.496 119.914 -0.476 0.000 2.604 60 V HA 0.382 4.484 4.120 -0.029 0.000 0.305 60 V C 0.004 175.944 176.094 -0.255 0.000 1.043 60 V CA -0.708 61.409 62.300 -0.306 0.000 0.888 60 V CB 1.897 33.666 31.823 -0.091 0.000 0.995 60 V HN 0.657 nan 8.190 nan 0.000 0.429 61 I N 5.490 125.937 120.570 -0.205 0.000 2.301 61 I HA 0.306 4.459 4.170 -0.029 0.000 0.292 61 I C -0.117 176.030 176.117 0.049 0.000 1.046 61 I CA -0.086 61.212 61.300 -0.003 0.000 1.282 61 I CB 0.675 38.681 38.000 0.009 0.000 1.409 61 I HN 0.372 nan 8.210 nan 0.000 0.484 62 L N 5.691 126.974 121.223 0.101 0.000 2.418 62 L HA 0.183 4.506 4.340 -0.029 0.000 0.265 62 L C 1.080 178.051 176.870 0.169 0.000 1.143 62 L CA -0.399 54.493 54.840 0.086 0.000 0.809 62 L CB 0.637 42.705 42.059 0.015 0.000 1.124 62 L HN 0.533 nan 8.230 nan 0.000 0.456 63 D N 0.114 120.581 120.400 0.110 0.000 2.117 63 D HA -0.080 4.542 4.640 -0.029 0.000 0.197 63 D C 0.516 176.912 176.300 0.160 0.000 0.987 63 D CA 1.332 55.409 54.000 0.128 0.000 0.829 63 D CB 0.243 41.090 40.800 0.079 0.000 0.961 63 D HN 0.437 nan 8.370 nan 0.000 0.460 64 E N -0.360 119.836 120.200 -0.008 0.000 2.232 64 E HA 0.528 4.860 4.350 -0.029 0.000 0.265 64 E C -0.404 175.882 176.600 -0.525 0.000 1.001 64 E CA -0.706 55.594 56.400 -0.168 0.000 0.870 64 E CB 1.383 30.963 29.700 -0.199 0.000 1.175 64 E HN -0.092 nan 8.360 nan 0.000 0.407 65 A N 2.217 124.655 122.820 -0.637 0.000 3.077 65 A HA 0.054 4.356 4.320 -0.029 0.000 0.255 65 A C 0.426 177.783 177.584 -0.378 0.000 1.728 65 A CA 0.024 51.629 52.037 -0.720 0.000 1.383 65 A CB -0.386 18.342 19.000 -0.452 0.000 1.097 65 A HN 0.211 nan 8.150 nan 0.000 0.634 66 K N 0.589 120.771 120.400 -0.363 0.000 2.455 66 K HA 0.182 4.485 4.320 -0.029 0.000 0.206 66 K C 0.870 177.386 176.600 -0.141 0.000 1.027 66 K CA 0.456 56.573 56.287 -0.283 0.000 1.113 66 K CB 0.941 33.090 32.500 -0.585 0.000 0.850 66 K HN 0.547 nan 8.250 nan 0.000 0.503 67 G N 0.565 109.293 108.800 -0.121 0.000 2.702 67 G HA2 0.301 4.243 3.960 -0.029 0.000 0.254 67 G HA3 0.301 4.243 3.960 -0.029 0.000 0.254 67 G C 0.269 175.153 174.900 -0.026 0.000 1.380 67 G CA -0.276 44.803 45.100 -0.035 0.000 1.042 67 G HN 0.019 nan 8.290 nan 0.000 0.557 68 K N -0.981 119.415 120.400 -0.005 0.000 2.481 68 K HA 0.189 4.492 4.320 -0.029 0.000 0.210 68 K C -0.139 176.446 176.600 -0.026 0.000 1.161 68 K CA 0.007 56.283 56.287 -0.019 0.000 1.023 68 K CB 0.663 33.149 32.500 -0.024 0.000 0.971 68 K HN 0.623 nan 8.250 nan 0.000 0.577 69 N N -0.812 117.881 118.700 -0.011 0.000 3.204 69 N HA 0.079 4.802 4.740 -0.029 0.000 0.285 69 N C -1.051 174.443 175.510 -0.026 0.000 1.536 69 N CA -0.730 52.300 53.050 -0.033 0.000 0.832 69 N CB 0.662 39.116 38.487 -0.054 0.000 1.645 69 N HN -0.170 nan 8.380 nan 0.000 0.586 70 D N -2.688 117.664 120.400 -0.080 0.000 2.538 70 D HA 0.279 4.902 4.640 -0.029 0.000 0.231 70 D C 0.943 177.080 176.300 -0.272 0.000 1.229 70 D CA 0.104 54.053 54.000 -0.085 0.000 0.828 70 D CB -0.377 40.395 40.800 -0.046 0.000 1.035 70 D HN 1.052 nan 8.370 nan 0.000 0.495 71 G N -0.383 108.078 108.800 -0.565 0.000 2.213 71 G HA2 -0.226 3.716 3.960 -0.029 0.000 0.236 71 G HA3 -0.226 3.716 3.960 -0.029 0.000 0.236 71 G C 0.290 174.865 174.900 -0.542 0.000 0.991 71 G CA 0.214 44.518 45.100 -1.326 0.000 0.629 71 G HN 0.441 nan 8.290 nan 0.000 0.517 72 T N 1.205 115.616 114.554 -0.239 0.000 2.758 72 T HA 0.597 4.929 4.350 -0.029 0.000 0.285 72 T C -0.281 174.415 174.700 -0.006 0.000 0.981 72 T CA -0.239 61.813 62.100 -0.080 0.000 0.965 72 T CB 2.357 71.168 68.868 -0.095 0.000 0.927 72 T HN 0.558 nan 8.240 nan 0.000 0.448 73 V N 4.655 124.639 119.914 0.116 0.000 2.531 73 V HA 0.361 4.464 4.120 -0.029 0.000 0.301 73 V C 0.288 176.427 176.094 0.076 0.000 1.034 73 V CA -0.870 61.463 62.300 0.055 0.000 0.865 73 V CB 1.462 33.258 31.823 -0.044 0.000 0.995 73 V HN 1.011 nan 8.190 nan 0.000 0.424 74 Q N 3.227 123.024 119.800 -0.005 0.000 2.453 74 Q HA -0.277 4.045 4.340 -0.029 0.000 0.294 74 Q C 1.305 177.305 176.000 -0.001 0.000 1.295 74 Q CA 0.856 56.660 55.803 0.002 0.000 0.853 74 Q CB -1.399 27.358 28.738 0.030 0.000 1.193 74 Q HN 1.645 nan 8.270 nan 0.000 0.461 75 G N 0.179 108.966 108.800 -0.022 0.000 2.212 75 G HA2 -0.408 3.535 3.960 -0.029 0.000 0.266 75 G HA3 -0.408 3.535 3.960 -0.029 0.000 0.266 75 G C 0.101 174.952 174.900 -0.082 0.000 0.978 75 G CA 0.563 45.636 45.100 -0.045 0.000 0.632 75 G HN 0.457 nan 8.290 nan 0.000 0.537 76 R N 0.800 121.234 120.500 -0.109 0.000 2.265 76 R HA 0.526 4.849 4.340 -0.029 0.000 0.319 76 R C 0.200 176.249 176.300 -0.417 0.000 1.006 76 R CA -0.636 55.290 56.100 -0.289 0.000 0.880 76 R CB 0.478 30.533 30.300 -0.408 0.000 1.077 76 R HN 0.151 nan 8.270 nan 0.000 0.454 77 K N 4.485 124.666 120.400 -0.366 0.000 2.284 77 K HA 0.058 4.360 4.320 -0.029 0.000 0.287 77 K C -0.505 175.883 176.600 -0.354 0.000 1.081 77 K CA -0.156 55.969 56.287 -0.269 0.000 0.910 77 K CB 0.540 32.954 32.500 -0.143 0.000 1.088 77 K HN 0.642 nan 8.250 nan 0.000 0.478 78 Y N 4.135 124.378 120.300 -0.094 0.000 2.441 78 Y HA 0.097 4.623 4.550 -0.040 0.000 0.288 78 Y C 0.301 176.332 175.900 0.219 0.000 1.118 78 Y CA 0.138 58.204 58.100 -0.057 0.000 1.215 78 Y CB 0.330 38.716 38.460 -0.124 0.000 1.118 78 Y HN 0.598 nan 8.280 nan 0.000 0.547 79 F N -3.572 116.490 119.950 0.188 0.000 2.985 79 F HA 0.744 5.275 4.527 0.007 0.000 0.322 79 F C -1.105 174.742 175.800 0.078 0.000 1.187 79 F CA -1.571 56.511 58.000 0.136 0.000 0.910 79 F CB 1.121 40.203 39.000 0.136 0.000 1.411 79 F HN -0.473 nan 8.300 nan 0.000 0.492 80 T N 1.217 115.919 114.554 0.246 0.000 2.881 80 T HA 0.665 4.998 4.350 -0.029 0.000 0.290 80 T C -0.960 173.842 174.700 0.171 0.000 1.000 80 T CA -0.481 61.674 62.100 0.091 0.000 0.978 80 T CB 0.969 69.878 68.868 0.068 0.000 0.997 80 T HN 1.208 nan 8.240 nan 0.000 0.443 81 C N 0.589 119.940 119.300 0.085 0.000 3.314 81 C HA 0.714 5.157 4.460 -0.029 0.000 0.344 81 C C -1.121 173.874 174.990 0.008 0.000 1.461 81 C CA -1.158 57.905 59.018 0.075 0.000 1.249 81 C CB 0.724 28.570 27.740 0.178 0.000 1.632 81 C HN 0.651 nan 8.230 nan 0.000 0.452 82 D N 1.210 121.568 120.400 -0.070 0.000 2.382 82 D HA 0.343 4.966 4.640 -0.029 0.000 0.240 82 D C 0.018 176.375 176.300 0.095 0.000 1.146 82 D CA 0.569 54.531 54.000 -0.064 0.000 0.897 82 D CB 0.558 41.197 40.800 -0.267 0.000 1.197 82 D HN 0.683 nan 8.370 nan 0.000 0.432 83 E N -0.206 120.048 120.200 0.090 0.000 2.558 83 E HA 0.259 4.592 4.350 -0.029 0.000 0.255 83 E C 1.152 177.841 176.600 0.149 0.000 0.968 83 E CA 1.089 57.542 56.400 0.087 0.000 0.939 83 E CB 0.042 29.771 29.700 0.048 0.000 0.921 83 E HN 0.614 nan 8.360 nan 0.000 0.477 84 G N 4.103 112.951 108.800 0.080 0.000 2.179 84 G HA2 -0.326 3.617 3.960 -0.029 0.000 0.260 84 G HA3 -0.326 3.617 3.960 -0.029 0.000 0.260 84 G C 0.750 175.626 174.900 -0.041 0.000 0.977 84 G CA 0.481 45.586 45.100 0.008 0.000 0.641 84 G HN 0.734 nan 8.290 nan 0.000 0.533 85 H N 0.270 119.346 119.070 0.009 0.000 2.595 85 H HA 0.269 4.800 4.556 -0.041 0.000 0.265 85 H C 1.884 177.250 175.328 0.063 0.000 0.953 85 H CA 0.694 56.755 56.048 0.023 0.000 1.197 85 H CB 0.778 30.560 29.762 0.033 0.000 1.438 85 H HN 0.454 nan 8.280 nan 0.000 0.531 86 G N 1.263 110.186 108.800 0.205 0.000 2.372 86 G HA2 0.469 4.412 3.960 -0.029 0.000 0.283 86 G HA3 0.469 4.412 3.960 -0.029 0.000 0.283 86 G C -0.800 174.179 174.900 0.131 0.000 1.177 86 G CA -0.288 44.968 45.100 0.260 0.000 0.842 86 G HN 0.181 nan 8.290 nan 0.000 0.503 87 I N 0.599 121.230 120.570 0.102 0.000 2.769 87 I HA 0.636 4.789 4.170 -0.029 0.000 0.298 87 I C -1.460 174.654 176.117 -0.005 0.000 1.128 87 I CA -1.206 60.131 61.300 0.062 0.000 1.031 87 I CB 2.241 40.285 38.000 0.073 0.000 1.235 87 I HN 0.344 nan 8.210 nan 0.000 0.423 88 F N 6.492 126.521 119.950 0.132 0.000 2.444 88 F HA 0.648 5.151 4.527 -0.040 0.000 0.342 88 F C -0.113 175.916 175.800 0.382 0.000 1.121 88 F CA -0.390 57.753 58.000 0.238 0.000 0.997 88 F CB 1.886 40.932 39.000 0.076 0.000 1.130 88 F HN 0.194 nan 8.300 nan 0.000 0.454 89 V N 0.966 121.289 119.914 0.681 0.000 3.130 89 V HA 0.698 4.800 4.120 -0.029 0.000 0.310 89 V C -0.451 175.871 176.094 0.380 0.000 1.158 89 V CA -1.345 61.269 62.300 0.523 0.000 1.029 89 V CB 1.811 33.787 31.823 0.255 0.000 1.057 89 V HN 0.528 nan 8.190 nan 0.000 0.436 90 R N 0.903 121.443 120.500 0.066 0.000 2.615 90 R HA 0.296 4.619 4.340 -0.029 0.000 0.270 90 R C 1.155 177.437 176.300 -0.030 0.000 1.081 90 R CA -0.042 55.963 56.100 -0.158 0.000 1.154 90 R CB 0.330 30.488 30.300 -0.235 0.000 1.063 90 R HN 1.018 nan 8.270 nan 0.000 0.519 91 Q N 0.846 120.613 119.800 -0.055 0.000 2.181 91 Q HA -0.154 4.168 4.340 -0.029 0.000 0.205 91 Q C 1.319 177.311 176.000 -0.013 0.000 0.980 91 Q CA 2.064 57.858 55.803 -0.016 0.000 0.862 91 Q CB 0.143 28.864 28.738 -0.029 0.000 0.905 91 Q HN 0.722 nan 8.270 nan 0.000 0.429 92 S N -0.903 114.779 115.700 -0.031 0.000 2.555 92 S HA -0.086 4.367 4.470 -0.029 0.000 0.230 92 S C 1.283 175.880 174.600 -0.005 0.000 0.978 92 S CA 0.552 58.740 58.200 -0.020 0.000 0.934 92 S CB 0.096 63.277 63.200 -0.032 0.000 0.766 92 S HN 0.418 nan 8.310 nan 0.000 0.533 93 Q N 0.715 120.520 119.800 0.008 0.000 2.319 93 Q HA 0.414 4.737 4.340 -0.029 0.000 0.202 93 Q C 0.265 176.281 176.000 0.027 0.000 0.896 93 Q CA 0.062 55.878 55.803 0.023 0.000 0.942 93 Q CB 0.209 28.977 28.738 0.049 0.000 1.083 93 Q HN 0.816 nan 8.270 nan 0.000 0.510 94 I N -2.915 117.670 120.570 0.025 0.000 2.934 94 I HA 0.476 4.628 4.170 -0.029 0.000 0.306 94 I C -1.090 175.042 176.117 0.025 0.000 1.110 94 I CA -1.353 59.964 61.300 0.028 0.000 1.019 94 I CB 2.029 40.053 38.000 0.040 0.000 1.227 94 I HN -0.235 nan 8.210 nan 0.000 0.434 95 Q N 2.483 122.303 119.800 0.032 0.000 2.337 95 Q HA 0.496 4.818 4.340 -0.029 0.000 0.270 95 Q C -1.079 174.972 176.000 0.086 0.000 1.043 95 Q CA -1.064 54.768 55.803 0.048 0.000 0.794 95 Q CB 3.357 32.120 28.738 0.043 0.000 1.281 95 Q HN 0.548 nan 8.270 nan 0.000 0.446 96 V N 2.931 122.894 119.914 0.081 0.000 2.557 96 V HA -0.061 4.042 4.120 -0.029 0.000 0.301 96 V C -0.550 175.655 176.094 0.185 0.000 1.026 96 V CA 1.051 63.408 62.300 0.095 0.000 1.137 96 V CB -0.311 31.542 31.823 0.049 0.000 0.917 96 V HN 0.593 nan 8.190 nan 0.000 0.484 97 F N 4.626 124.576 119.950 -0.000 0.000 2.949 97 F HA 0.404 4.913 4.527 -0.030 0.000 0.376 97 F C 0.189 175.990 175.800 0.002 0.000 1.205 97 F CA -0.772 57.228 58.000 0.001 0.000 1.155 97 F CB 1.081 40.083 39.000 0.004 0.000 1.495 97 F HN 0.466 nan 8.300 nan 0.000 0.551 98 E N 4.242 124.238 120.200 -0.340 0.000 1.985 98 E HA 0.052 4.384 4.350 -0.029 0.000 0.268 98 E C 0.311 176.650 176.600 -0.435 0.000 1.219 98 E CA 0.170 56.401 56.400 -0.282 0.000 0.942 98 E CB 0.245 29.835 29.700 -0.183 0.000 1.045 98 E HN 0.623 nan 8.360 nan 0.000 0.413 99 D N 1.506 121.728 120.400 -0.296 0.000 2.363 99 D HA 0.078 4.700 4.640 -0.029 0.000 0.214 99 D C 1.139 177.386 176.300 -0.089 0.000 1.093 99 D CA 0.082 53.953 54.000 -0.215 0.000 0.837 99 D CB 0.331 41.132 40.800 0.002 0.000 0.948 99 D HN 0.483 nan 8.370 nan 0.000 0.507 100 G N 0.426 109.178 108.800 -0.081 0.000 2.148 100 G HA2 -0.021 3.922 3.960 -0.029 0.000 0.254 100 G HA3 -0.021 3.922 3.960 -0.029 0.000 0.254 100 G C 0.759 175.648 174.900 -0.018 0.000 0.981 100 G CA 0.607 45.680 45.100 -0.045 0.000 0.670 100 G HN 1.335 nan 8.290 nan 0.000 0.528 101 A N 0.000 122.816 122.820 -0.006 0.000 2.254 101 A HA 0.000 4.302 4.320 -0.029 0.000 0.244 101 A CA 0.000 52.044 52.037 0.011 0.000 0.836 101 A CB 0.000 19.002 19.000 0.003 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486