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_D 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 0.000 177.282 177.300 -0.030 0.000 0.000 26 P CA 0.000 63.086 63.100 -0.023 0.000 0.000 26 P CB 0.000 31.687 31.700 -0.022 0.000 0.000 27 L N 3.070 124.278 121.223 -0.025 0.000 2.562 27 L HA 0.356 4.696 4.340 0.001 0.000 0.271 27 L C -0.090 176.760 176.870 -0.035 0.000 1.167 27 L CA 0.899 55.722 54.840 -0.029 0.000 0.917 27 L CB -0.125 41.922 42.059 -0.019 0.000 1.187 27 L HN 0.256 nan 8.230 nan 0.000 0.482 28 R N 3.593 124.067 120.500 -0.043 0.000 2.837 28 R HA 0.469 4.809 4.340 0.001 0.000 0.271 28 R C -1.158 175.111 176.300 -0.052 0.000 0.993 28 R CA -1.064 55.009 56.100 -0.045 0.000 0.931 28 R CB 1.443 31.716 30.300 -0.045 0.000 1.206 28 R HN 0.382 nan 8.270 nan 0.000 0.474 29 V N 1.561 121.444 119.914 -0.052 0.000 2.617 29 V HA 0.164 4.285 4.120 0.001 0.000 0.304 29 V C 1.498 177.560 176.094 -0.054 0.000 1.040 29 V CA 2.073 64.341 62.300 -0.053 0.000 1.149 29 V CB 0.619 32.417 31.823 -0.043 0.000 0.914 29 V HN 1.109 nan 8.190 nan 0.000 0.487 30 G N 3.760 112.521 108.800 -0.065 0.000 2.213 30 G HA2 -0.231 3.730 3.960 0.001 0.000 0.226 30 G HA3 -0.231 3.730 3.960 0.001 0.000 0.226 30 G C 0.425 175.270 174.900 -0.091 0.000 0.992 30 G CA 0.077 45.136 45.100 -0.069 0.000 0.632 30 G HN 0.743 nan 8.290 nan 0.000 0.511 31 S N 1.846 117.489 115.700 -0.094 0.000 2.558 31 S HA 0.423 4.893 4.470 0.001 0.000 0.288 31 S C 0.669 175.170 174.600 -0.165 0.000 1.318 31 S CA -0.141 57.983 58.200 -0.126 0.000 1.056 31 S CB 0.647 63.790 63.200 -0.096 0.000 0.853 31 S HN 0.399 nan 8.310 nan 0.000 0.505 32 R N 2.396 122.718 120.500 -0.296 0.000 2.216 32 R HA 0.366 4.707 4.340 0.001 0.000 0.332 32 R C -0.153 175.882 176.300 -0.442 0.000 1.056 32 R CA -0.285 55.541 56.100 -0.458 0.000 0.901 32 R CB 0.292 30.085 30.300 -0.844 0.000 1.039 32 R HN 0.510 nan 8.270 nan 0.000 0.456 33 V N -0.885 119.042 119.914 0.022 0.000 3.001 33 V HA 0.583 4.703 4.120 0.001 0.000 0.314 33 V C -0.294 176.054 176.094 0.422 0.000 1.099 33 V CA -1.082 61.359 62.300 0.235 0.000 0.989 33 V CB 2.544 34.425 31.823 0.097 0.000 1.040 33 V HN 0.698 nan 8.190 nan 0.000 0.434 34 E N 1.162 121.543 120.200 0.302 0.000 2.187 34 E HA 0.570 4.920 4.350 0.001 0.000 0.268 34 E C -1.447 175.206 176.600 0.088 0.000 0.896 34 E CA -0.852 55.629 56.400 0.135 0.000 0.766 34 E CB 2.339 32.049 29.700 0.017 0.000 1.142 34 E HN 0.784 nan 8.360 nan 0.000 0.408 35 V N 7.022 126.979 119.914 0.071 0.000 2.455 35 V HA 0.184 4.304 4.120 0.001 0.000 0.273 35 V C 0.074 176.178 176.094 0.017 0.000 1.045 35 V CA -0.162 62.173 62.300 0.058 0.000 0.976 35 V CB 0.183 32.057 31.823 0.086 0.000 0.993 35 V HN 0.536 nan 8.190 nan 0.000 0.475 36 I N 4.537 125.119 120.570 0.020 0.000 2.352 36 I HA 0.724 4.894 4.170 0.001 0.000 0.290 36 I C 0.712 176.830 176.117 0.002 0.000 1.036 36 I CA 0.173 61.473 61.300 -0.000 0.000 1.336 36 I CB 1.008 39.011 38.000 0.004 0.000 1.407 36 I HN 0.599 nan 8.210 nan 0.000 0.497 37 G N 5.241 114.031 108.800 -0.018 0.000 4.917 37 G HA2 0.228 4.189 3.960 0.001 0.000 0.244 37 G HA3 0.228 4.189 3.960 0.001 0.000 0.244 37 G C 0.322 175.171 174.900 -0.085 0.000 1.072 37 G CA -0.476 44.597 45.100 -0.045 0.000 0.850 37 G HN 0.714 nan 8.290 nan 0.000 0.559 38 K N -0.049 120.272 120.400 -0.131 0.000 2.374 38 K HA 0.316 4.636 4.320 0.001 0.000 0.196 38 K C 1.829 178.168 176.600 -0.435 0.000 1.023 38 K CA 0.547 56.674 56.287 -0.267 0.000 1.103 38 K CB 0.558 32.893 32.500 -0.274 0.000 0.848 38 K HN 0.487 nan 8.250 nan 0.000 0.528 39 G N 1.265 109.910 108.800 -0.259 0.000 2.184 39 G HA2 -0.309 3.651 3.960 0.001 0.000 0.264 39 G HA3 -0.309 3.651 3.960 0.001 0.000 0.264 39 G C -0.380 174.427 174.900 -0.156 0.000 0.975 39 G CA 0.242 45.224 45.100 -0.197 0.000 0.642 39 G HN 0.523 nan 8.290 nan 0.000 0.536 40 H N 0.531 119.591 119.070 -0.016 0.000 2.848 40 H HA 0.490 5.046 4.556 0.001 0.000 0.341 40 H C 1.091 176.425 175.328 0.011 0.000 1.060 40 H CA 0.068 56.112 56.048 -0.007 0.000 1.444 40 H CB 0.484 30.248 29.762 0.004 0.000 1.446 40 H HN 0.337 nan 8.280 nan 0.000 0.583 41 R N 1.840 122.431 120.500 0.152 0.000 2.668 41 R HA 0.635 4.976 4.340 0.001 0.000 0.279 41 R C -0.054 176.351 176.300 0.175 0.000 0.976 41 R CA -0.591 55.601 56.100 0.154 0.000 0.978 41 R CB 1.966 32.317 30.300 0.085 0.000 1.133 41 R HN 0.822 nan 8.270 nan 0.000 0.484 42 G N -0.132 108.790 108.800 0.202 0.000 2.554 42 G HA2 0.316 4.276 3.960 0.001 0.000 0.306 42 G HA3 0.316 4.276 3.960 0.001 0.000 0.306 42 G C -1.459 173.482 174.900 0.069 0.000 1.320 42 G CA -0.455 44.716 45.100 0.117 0.000 0.800 42 G HN 0.377 nan 8.290 nan 0.000 0.481 43 T N 0.490 115.040 114.554 -0.006 0.000 2.824 43 T HA 0.503 4.853 4.350 0.001 0.000 0.282 43 T C -0.006 174.623 174.700 -0.117 0.000 0.993 43 T CA -0.308 61.756 62.100 -0.059 0.000 0.967 43 T CB 1.768 70.599 68.868 -0.061 0.000 0.960 43 T HN 0.500 nan 8.240 nan 0.000 0.441 44 V N 3.208 123.056 119.914 -0.109 0.000 2.450 44 V HA 0.279 4.399 4.120 0.001 0.000 0.281 44 V C 1.136 177.128 176.094 -0.169 0.000 1.019 44 V CA 0.371 62.590 62.300 -0.134 0.000 1.062 44 V CB 0.391 32.167 31.823 -0.079 0.000 0.979 44 V HN 1.158 nan 8.190 nan 0.000 0.477 45 A N 4.912 127.553 122.820 -0.300 0.000 2.229 45 A HA 0.355 4.676 4.320 0.001 0.000 0.211 45 A C 0.237 177.800 177.584 -0.036 0.000 1.193 45 A CA 0.215 52.086 52.037 -0.277 0.000 0.879 45 A CB 0.346 18.968 19.000 -0.629 0.000 0.911 45 A HN 0.770 nan 8.150 nan 0.000 0.492 46 Y N -1.222 118.989 120.300 -0.149 0.000 2.482 46 Y HA 0.505 5.056 4.550 0.001 0.000 0.334 46 Y C -1.847 174.120 175.900 0.112 0.000 1.091 46 Y CA -0.916 57.239 58.100 0.090 0.000 1.027 46 Y CB 1.808 40.465 38.460 0.330 0.000 1.306 46 Y HN -0.106 nan 8.280 nan 0.000 0.446 47 V N 5.812 125.516 119.914 -0.349 0.000 2.524 47 V HA 0.936 5.057 4.120 0.001 0.000 0.297 47 V C -0.045 175.840 176.094 -0.348 0.000 1.035 47 V CA 0.218 62.421 62.300 -0.162 0.000 0.867 47 V CB 0.948 32.719 31.823 -0.087 0.000 1.004 47 V HN 1.196 nan 8.190 nan 0.000 0.426 48 G N 4.209 112.992 108.800 -0.028 0.000 2.350 48 G HA2 0.255 4.216 3.960 0.001 0.000 0.276 48 G HA3 0.255 4.216 3.960 0.001 0.000 0.276 48 G C -1.085 174.021 174.900 0.342 0.000 1.313 48 G CA -0.979 44.158 45.100 0.061 0.000 0.903 48 G HN 0.496 nan 8.290 nan 0.000 0.490 49 M N 0.843 120.609 119.600 0.277 0.000 2.226 49 M HA 0.533 5.013 4.480 0.001 0.000 0.324 49 M C 0.882 177.307 176.300 0.209 0.000 1.112 49 M CA 0.437 55.877 55.300 0.232 0.000 1.176 49 M CB 1.151 33.836 32.600 0.142 0.000 1.430 49 M HN 0.917 nan 8.290 nan 0.000 0.462 50 T N -1.849 112.651 114.554 -0.090 0.000 2.864 50 T HA 0.498 4.849 4.350 0.001 0.000 0.299 50 T C 0.343 174.828 174.700 -0.358 0.000 1.166 50 T CA -1.065 60.767 62.100 -0.446 0.000 1.007 50 T CB 0.900 68.727 68.868 -1.736 0.000 1.219 50 T HN 0.614 nan 8.240 nan 0.000 0.506 51 L N 0.520 121.625 121.223 -0.196 0.000 2.395 51 L HA 0.174 4.515 4.340 0.001 0.000 0.218 51 L C 2.075 178.854 176.870 -0.152 0.000 1.130 51 L CA 0.848 55.624 54.840 -0.106 0.000 0.826 51 L CB -0.522 41.546 42.059 0.015 0.000 0.941 51 L HN 0.795 nan 8.230 nan 0.000 0.451 52 F N -0.863 118.968 119.950 -0.199 0.000 2.512 52 F HA 0.503 5.031 4.527 0.001 0.000 0.296 52 F C 0.812 176.498 175.800 -0.190 0.000 1.110 52 F CA -0.115 57.742 58.000 -0.239 0.000 1.446 52 F CB -0.252 38.519 39.000 -0.381 0.000 1.092 52 F HN -0.094 nan 8.300 nan 0.000 0.554 53 A N 0.358 122.992 122.820 -0.309 0.000 2.612 53 A HA 0.568 4.888 4.320 0.001 0.000 0.293 53 A C -0.133 177.536 177.584 0.142 0.000 1.075 53 A CA -0.306 51.773 52.037 0.070 0.000 0.680 53 A CB 0.236 19.465 19.000 0.381 0.000 1.279 53 A HN 0.270 nan 8.150 nan 0.000 0.411 54 T N -0.653 114.022 114.554 0.203 0.000 2.754 54 T HA 0.673 5.024 4.350 0.001 0.000 0.286 54 T C 1.015 175.804 174.700 0.148 0.000 0.997 54 T CA 0.740 62.922 62.100 0.137 0.000 0.982 54 T CB 0.796 69.710 68.868 0.077 0.000 1.027 54 T HN 2.732 nan 8.240 nan 0.000 0.529 55 G N 0.418 109.243 108.800 0.042 0.000 2.642 55 G HA2 -0.177 3.783 3.960 0.001 0.000 0.231 55 G HA3 -0.177 3.783 3.960 0.001 0.000 0.231 55 G C -0.558 174.281 174.900 -0.100 0.000 1.338 55 G CA 0.025 45.087 45.100 -0.063 0.000 0.883 55 G HN 0.981 nan 8.290 nan 0.000 0.570 56 K N -0.537 119.720 120.400 -0.237 0.000 2.183 56 K HA 0.571 4.891 4.320 0.001 0.000 0.274 56 K C -0.952 175.421 176.600 -0.378 0.000 1.009 56 K CA -0.716 55.472 56.287 -0.164 0.000 0.888 56 K CB 0.746 33.184 32.500 -0.102 0.000 1.078 56 K HN 0.465 nan 8.250 nan 0.000 0.459 57 W N 2.496 123.867 121.300 0.119 0.000 2.781 57 W HA 0.445 5.105 4.660 0.000 0.000 0.345 57 W C -1.033 175.678 176.519 0.320 0.000 1.085 57 W CA -0.854 56.633 57.345 0.237 0.000 1.198 57 W CB 1.826 31.434 29.460 0.247 0.000 1.423 57 W HN 0.078 nan 8.180 nan 0.000 0.532 58 V N 2.408 122.670 119.914 0.579 0.000 2.409 58 V HA 0.668 4.789 4.120 0.001 0.000 0.291 58 V C 0.301 176.583 176.094 0.314 0.000 1.020 58 V CA -0.879 61.648 62.300 0.378 0.000 0.848 58 V CB 0.996 32.928 31.823 0.182 0.000 0.990 58 V HN 0.689 nan 8.190 nan 0.000 0.430 59 G N 3.562 112.437 108.800 0.126 0.000 2.325 59 G HA2 0.566 4.527 3.960 0.001 0.000 0.298 59 G HA3 0.566 4.527 3.960 0.001 0.000 0.298 59 G C -0.839 173.726 174.900 -0.559 0.000 1.134 59 G CA -0.281 44.513 45.100 -0.510 0.000 0.876 59 G HN 0.556 nan 8.290 nan 0.000 0.452 60 V N 3.925 123.550 119.914 -0.482 0.000 2.540 60 V HA 0.340 4.461 4.120 0.001 0.000 0.302 60 V C 0.015 175.934 176.094 -0.292 0.000 1.035 60 V CA -0.675 61.429 62.300 -0.326 0.000 0.873 60 V CB 1.829 33.596 31.823 -0.094 0.000 0.992 60 V HN 0.668 nan 8.190 nan 0.000 0.428 61 I N 5.603 126.010 120.570 -0.272 0.000 2.308 61 I HA 0.261 4.431 4.170 0.001 0.000 0.293 61 I C 0.018 176.159 176.117 0.041 0.000 1.078 61 I CA -0.037 61.237 61.300 -0.043 0.000 1.292 61 I CB 0.527 38.505 38.000 -0.037 0.000 1.423 61 I HN 0.372 nan 8.210 nan 0.000 0.493 62 L N 5.997 127.285 121.223 0.108 0.000 2.426 62 L HA 0.106 4.446 4.340 0.001 0.000 0.271 62 L C 1.133 178.124 176.870 0.203 0.000 1.169 62 L CA -0.243 54.666 54.840 0.115 0.000 0.836 62 L CB 0.660 42.747 42.059 0.047 0.000 1.112 62 L HN 0.568 nan 8.230 nan 0.000 0.465 63 D N 0.826 121.314 120.400 0.147 0.000 2.117 63 D HA -0.079 4.561 4.640 0.001 0.000 0.197 63 D C 0.451 176.870 176.300 0.199 0.000 0.987 63 D CA 1.289 55.380 54.000 0.153 0.000 0.829 63 D CB 0.248 41.114 40.800 0.110 0.000 0.961 63 D HN 0.541 nan 8.370 nan 0.000 0.460 64 E N -0.220 120.023 120.200 0.073 0.000 2.283 64 E HA 0.503 4.854 4.350 0.001 0.000 0.271 64 E C -0.326 176.074 176.600 -0.333 0.000 1.031 64 E CA -0.556 55.814 56.400 -0.050 0.000 0.868 64 E CB 1.408 31.041 29.700 -0.113 0.000 1.094 64 E HN -0.068 nan 8.360 nan 0.000 0.401 65 A N 2.808 125.341 122.820 -0.479 0.000 3.029 65 A HA -0.003 4.318 4.320 0.001 0.000 0.251 65 A C 0.305 177.641 177.584 -0.413 0.000 1.749 65 A CA 0.360 51.936 52.037 -0.767 0.000 1.386 65 A CB -0.524 18.214 19.000 -0.438 0.000 1.043 65 A HN 0.416 nan 8.150 nan 0.000 0.638 66 K N 0.521 120.693 120.400 -0.381 0.000 2.758 66 K HA 0.236 4.556 4.320 0.001 0.000 0.208 66 K C 0.745 177.228 176.600 -0.196 0.000 1.091 66 K CA 0.072 56.178 56.287 -0.302 0.000 1.059 66 K CB 1.128 33.318 32.500 -0.515 0.000 0.801 66 K HN 0.551 nan 8.250 nan 0.000 0.470 67 G N 0.498 109.205 108.800 -0.155 0.000 2.795 67 G HA2 0.245 4.206 3.960 0.001 0.000 0.267 67 G HA3 0.245 4.206 3.960 0.001 0.000 0.267 67 G C 0.226 175.102 174.900 -0.040 0.000 1.362 67 G CA -0.377 44.689 45.100 -0.056 0.000 1.048 67 G HN 0.016 nan 8.290 nan 0.000 0.547 68 K N -0.867 119.528 120.400 -0.008 0.000 2.425 68 K HA 0.172 4.493 4.320 0.001 0.000 0.201 68 K C -0.025 176.564 176.600 -0.018 0.000 1.128 68 K CA 0.123 56.399 56.287 -0.018 0.000 1.000 68 K CB 0.606 33.093 32.500 -0.022 0.000 0.961 68 K HN 0.604 nan 8.250 nan 0.000 0.555 69 N N -0.211 118.489 118.700 0.001 0.000 3.204 69 N HA 0.046 4.786 4.740 0.001 0.000 0.285 69 N C -1.013 174.493 175.510 -0.007 0.000 1.536 69 N CA -0.721 52.319 53.050 -0.017 0.000 0.832 69 N CB 0.494 38.959 38.487 -0.035 0.000 1.645 69 N HN -0.172 nan 8.380 nan 0.000 0.586 70 D N -2.844 117.521 120.400 -0.059 0.000 2.462 70 D HA 0.284 4.925 4.640 0.001 0.000 0.221 70 D C 0.952 177.105 176.300 -0.245 0.000 1.173 70 D CA 0.062 54.024 54.000 -0.064 0.000 0.831 70 D CB -0.319 40.461 40.800 -0.033 0.000 1.001 70 D HN 1.056 nan 8.370 nan 0.000 0.499 71 G N -0.639 107.833 108.800 -0.548 0.000 2.175 71 G HA2 -0.223 3.737 3.960 0.001 0.000 0.244 71 G HA3 -0.223 3.737 3.960 0.001 0.000 0.244 71 G C 0.237 174.814 174.900 -0.540 0.000 0.982 71 G CA 0.237 44.505 45.100 -1.387 0.000 0.641 71 G HN 0.453 nan 8.290 nan 0.000 0.527 72 T N 0.633 115.056 114.554 -0.219 0.000 2.779 72 T HA 0.619 4.969 4.350 0.001 0.000 0.280 72 T C -0.410 174.295 174.700 0.008 0.000 0.987 72 T CA -0.325 61.739 62.100 -0.060 0.000 0.966 72 T CB 2.588 71.406 68.868 -0.082 0.000 0.933 72 T HN 0.551 nan 8.240 nan 0.000 0.442 73 V N 4.444 124.422 119.914 0.106 0.000 2.525 73 V HA 0.340 4.461 4.120 0.001 0.000 0.299 73 V C 0.110 176.239 176.094 0.058 0.000 1.034 73 V CA -0.821 61.505 62.300 0.044 0.000 0.863 73 V CB 1.548 33.343 31.823 -0.045 0.000 0.999 73 V HN 1.035 nan 8.190 nan 0.000 0.423 74 Q N 3.435 123.231 119.800 -0.006 0.000 2.453 74 Q HA -0.285 4.056 4.340 0.001 0.000 0.294 74 Q C 1.231 177.228 176.000 -0.005 0.000 1.295 74 Q CA 0.996 56.797 55.803 -0.003 0.000 0.853 74 Q CB -1.361 27.386 28.738 0.014 0.000 1.193 74 Q HN 1.608 nan 8.270 nan 0.000 0.461 75 G N -0.092 108.693 108.800 -0.024 0.000 2.234 75 G HA2 -0.355 3.605 3.960 0.001 0.000 0.235 75 G HA3 -0.355 3.605 3.960 0.001 0.000 0.235 75 G C 0.057 174.905 174.900 -0.088 0.000 0.997 75 G CA 0.161 45.233 45.100 -0.047 0.000 0.623 75 G HN 0.391 nan 8.290 nan 0.000 0.514 76 R N 0.919 121.346 120.500 -0.121 0.000 2.338 76 R HA 0.583 4.923 4.340 0.001 0.000 0.317 76 R C -0.119 175.929 176.300 -0.420 0.000 0.968 76 R CA -0.689 55.224 56.100 -0.311 0.000 0.849 76 R CB 0.616 30.639 30.300 -0.462 0.000 1.128 76 R HN 0.114 nan 8.270 nan 0.000 0.448 77 K N 4.244 124.424 120.400 -0.367 0.000 2.273 77 K HA 0.088 4.409 4.320 0.001 0.000 0.287 77 K C -0.473 175.940 176.600 -0.312 0.000 1.089 77 K CA -0.145 55.991 56.287 -0.253 0.000 0.909 77 K CB 0.525 32.946 32.500 -0.132 0.000 1.123 77 K HN 0.636 nan 8.250 nan 0.000 0.473 78 Y N 4.053 124.301 120.300 -0.086 0.000 2.503 78 Y HA 0.104 4.654 4.550 0.001 0.000 0.277 78 Y C 0.242 176.285 175.900 0.239 0.000 1.102 78 Y CA -0.087 57.983 58.100 -0.050 0.000 1.261 78 Y CB 0.350 38.705 38.460 -0.176 0.000 1.096 78 Y HN 0.556 nan 8.280 nan 0.000 0.546 79 F N -3.594 116.480 119.950 0.207 0.000 2.831 79 F HA 0.733 5.261 4.527 0.001 0.000 0.318 79 F C -1.106 174.746 175.800 0.087 0.000 1.174 79 F CA -1.569 56.517 58.000 0.143 0.000 0.918 79 F CB 1.134 40.215 39.000 0.135 0.000 1.364 79 F HN -0.487 nan 8.300 nan 0.000 0.475 80 T N 1.367 116.093 114.554 0.287 0.000 2.848 80 T HA 0.665 5.015 4.350 0.001 0.000 0.285 80 T C -0.940 173.883 174.700 0.206 0.000 0.995 80 T CA -0.453 61.726 62.100 0.131 0.000 0.970 80 T CB 0.968 69.885 68.868 0.082 0.000 0.976 80 T HN 1.170 nan 8.240 nan 0.000 0.441 81 C N 0.827 120.203 119.300 0.128 0.000 3.314 81 C HA 0.680 5.141 4.460 0.001 0.000 0.344 81 C C -1.079 173.938 174.990 0.046 0.000 1.461 81 C CA -1.174 57.908 59.018 0.106 0.000 1.249 81 C CB 0.908 28.771 27.740 0.205 0.000 1.632 81 C HN 0.673 nan 8.230 nan 0.000 0.452 82 D N 1.371 121.763 120.400 -0.012 0.000 2.399 82 D HA 0.285 4.925 4.640 0.001 0.000 0.241 82 D C 0.070 176.460 176.300 0.151 0.000 1.133 82 D CA 0.659 54.673 54.000 0.023 0.000 0.890 82 D CB 0.657 41.414 40.800 -0.072 0.000 1.201 82 D HN 0.601 nan 8.370 nan 0.000 0.432 83 E N -0.246 120.021 120.200 0.111 0.000 2.529 83 E HA 0.272 4.623 4.350 0.001 0.000 0.259 83 E C 1.242 177.919 176.600 0.129 0.000 0.966 83 E CA 1.023 57.477 56.400 0.091 0.000 0.937 83 E CB 0.197 29.924 29.700 0.045 0.000 0.923 83 E HN 0.658 nan 8.360 nan 0.000 0.468 84 G N 2.801 111.637 108.800 0.060 0.000 2.143 84 G HA2 -0.315 3.646 3.960 0.001 0.000 0.249 84 G HA3 -0.315 3.646 3.960 0.001 0.000 0.249 84 G C 0.581 175.407 174.900 -0.125 0.000 0.981 84 G CA 0.315 45.394 45.100 -0.035 0.000 0.665 84 G HN 0.701 nan 8.290 nan 0.000 0.528 85 H N -0.105 118.976 119.070 0.018 0.000 2.729 85 H HA 0.272 4.829 4.556 0.001 0.000 0.263 85 H C 1.825 177.194 175.328 0.069 0.000 0.961 85 H CA 0.733 56.800 56.048 0.031 0.000 1.217 85 H CB 0.951 30.739 29.762 0.044 0.000 1.447 85 H HN 0.454 nan 8.280 nan 0.000 0.496 86 G N 1.857 110.789 108.800 0.219 0.000 2.356 86 G HA2 0.510 4.470 3.960 0.001 0.000 0.298 86 G HA3 0.510 4.470 3.960 0.001 0.000 0.298 86 G C -0.058 174.932 174.900 0.150 0.000 1.145 86 G CA -0.352 44.919 45.100 0.285 0.000 0.850 86 G HN 0.268 nan 8.290 nan 0.000 0.487 87 I N -1.510 119.129 120.570 0.115 0.000 2.934 87 I HA 0.773 4.944 4.170 0.001 0.000 0.306 87 I C -1.593 174.502 176.117 -0.036 0.000 1.110 87 I CA -1.424 59.913 61.300 0.062 0.000 1.019 87 I CB 2.610 40.655 38.000 0.074 0.000 1.227 87 I HN 0.259 nan 8.210 nan 0.000 0.434 88 F N 3.639 123.657 119.950 0.114 0.000 2.467 88 F HA 0.729 5.257 4.527 0.002 0.000 0.336 88 F C -0.019 175.985 175.800 0.339 0.000 1.123 88 F CA -0.578 57.548 58.000 0.210 0.000 0.964 88 F CB 2.196 41.215 39.000 0.031 0.000 1.136 88 F HN 0.456 nan 8.300 nan 0.000 0.447 89 V N 0.917 121.209 119.914 0.629 0.000 3.040 89 V HA 0.693 4.813 4.120 0.001 0.000 0.312 89 V C -0.348 176.006 176.094 0.432 0.000 1.115 89 V CA -1.330 61.283 62.300 0.522 0.000 0.998 89 V CB 1.758 33.738 31.823 0.262 0.000 1.042 89 V HN 0.546 nan 8.190 nan 0.000 0.433 90 R N 1.305 121.880 120.500 0.126 0.000 2.694 90 R HA 0.206 4.547 4.340 0.001 0.000 0.268 90 R C 1.236 177.526 176.300 -0.017 0.000 1.061 90 R CA 0.126 56.138 56.100 -0.148 0.000 1.133 90 R CB 0.240 30.401 30.300 -0.231 0.000 1.020 90 R HN 1.020 nan 8.270 nan 0.000 0.475 91 Q N 1.115 120.885 119.800 -0.050 0.000 2.135 91 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 91 Q C 1.509 177.506 176.000 -0.006 0.000 0.981 91 Q CA 2.282 58.080 55.803 -0.009 0.000 0.856 91 Q CB 0.125 28.847 28.738 -0.027 0.000 0.902 91 Q HN 0.756 nan 8.270 nan 0.000 0.425 92 S N 0.049 115.734 115.700 -0.026 0.000 2.440 92 S HA -0.179 4.292 4.470 0.001 0.000 0.240 92 S C 1.558 176.162 174.600 0.007 0.000 1.014 92 S CA 0.979 59.171 58.200 -0.014 0.000 0.980 92 S CB -0.158 63.026 63.200 -0.027 0.000 0.775 92 S HN 0.376 nan 8.310 nan 0.000 0.499 93 Q N 1.062 120.875 119.800 0.021 0.000 2.451 93 Q HA 0.355 4.696 4.340 0.001 0.000 0.206 93 Q C 0.895 176.923 176.000 0.047 0.000 0.947 93 Q CA 0.327 56.154 55.803 0.040 0.000 0.937 93 Q CB -0.334 28.445 28.738 0.068 0.000 1.025 93 Q HN 0.855 nan 8.270 nan 0.000 0.511 94 I N -2.121 118.477 120.570 0.046 0.000 2.740 94 I HA 0.467 4.637 4.170 0.001 0.000 0.303 94 I C -0.601 175.547 176.117 0.051 0.000 1.044 94 I CA -1.188 60.145 61.300 0.056 0.000 1.064 94 I CB 1.836 39.874 38.000 0.064 0.000 1.249 94 I HN -0.286 nan 8.210 nan 0.000 0.433 95 Q N 2.847 122.691 119.800 0.073 0.000 2.304 95 Q HA 0.484 4.825 4.340 0.001 0.000 0.270 95 Q C -1.347 174.726 176.000 0.122 0.000 1.035 95 Q CA -0.935 54.914 55.803 0.077 0.000 0.781 95 Q CB 3.471 32.251 28.738 0.071 0.000 1.261 95 Q HN 0.558 nan 8.270 nan 0.000 0.444 96 V N 4.482 124.443 119.914 0.078 0.000 2.470 96 V HA 0.053 4.173 4.120 0.001 0.000 0.276 96 V C 0.428 176.587 176.094 0.107 0.000 1.040 96 V CA 0.456 62.782 62.300 0.044 0.000 1.008 96 V CB -0.303 31.509 31.823 -0.019 0.000 0.990 96 V HN 0.787 nan 8.190 nan 0.000 0.477 97 F N 1.613 121.561 119.950 -0.003 0.000 2.602 97 F HA 0.471 4.998 4.527 0.001 0.000 0.284 97 F C 0.740 176.538 175.800 -0.003 0.000 1.111 97 F CA -0.322 57.677 58.000 -0.002 0.000 1.405 97 F CB -0.367 38.632 39.000 -0.000 0.000 1.121 97 F HN 0.522 nan 8.300 nan 0.000 0.603 98 E N 1.098 120.829 120.200 -0.782 0.000 7.265 98 E HA -0.219 4.131 4.350 0.001 0.000 0.164 98 E C -0.929 175.489 176.600 -0.302 0.000 1.481 98 E CA 1.167 57.254 56.400 -0.522 0.000 2.570 98 E CB -0.619 28.929 29.700 -0.252 0.000 1.722 98 E HN 0.375 nan 8.360 nan 0.000 0.432 99 D N -0.332 119.968 120.400 -0.167 0.000 2.283 99 D HA 0.359 5.000 4.640 0.001 0.000 0.248 99 D C 0.321 176.522 176.300 -0.164 0.000 1.072 99 D CA 0.464 54.374 54.000 -0.150 0.000 0.929 99 D CB 0.885 41.638 40.800 -0.079 0.000 1.182 99 D HN 0.459 nan 8.370 nan 0.000 0.433 100 G N -0.501 108.214 108.800 -0.142 0.000 2.653 100 G HA2 0.464 4.425 3.960 0.001 0.000 0.265 100 G HA3 0.464 4.425 3.960 0.001 0.000 0.265 100 G C -0.045 174.811 174.900 -0.073 0.000 1.237 100 G CA -0.231 44.801 45.100 -0.114 0.000 0.946 100 G HN 0.522 nan 8.290 nan 0.000 0.522 101 A N 0.000 122.786 122.820 -0.057 0.000 2.254 101 A HA 0.000 4.321 4.320 0.001 0.000 0.244 101 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 101 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486