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 3b93_1_B DATA FIRST_RESID 57 DATA SEQUENCE PcMAKFGPLP SKWQMAXXXP PcVNKVSDWK LEILQNGLYL IYGQVAPXXX DATA SEQUENCE XXXXXXXXVR LYKNKDMIQT LTXXXKIQNV GGTYELHVGD TIDLIFNSEH DATA SEQUENCE XXXXNNTYWG IILLANPQFI S 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.315 177.300 0.025 0.000 1.155 57 P CA 0.000 63.105 63.100 0.008 0.000 0.800 57 P CB 0.000 31.705 31.700 0.008 0.000 0.726 58 c N 4.955 123.571 118.600 0.027 0.000 2.657 58 c HA 0.647 5.214 4.570 -0.006 0.000 0.404 58 c C 0.424 174.571 174.090 0.096 0.000 1.369 58 c CA 0.050 56.410 56.329 0.052 0.000 1.665 58 c CB -1.934 40.607 42.510 0.052 0.000 2.453 58 c HN 0.631 nan 8.230 nan 0.000 0.599 59 M N 5.589 125.249 119.600 0.100 0.000 2.644 59 M HA 0.828 5.304 4.480 -0.006 0.000 0.273 59 M C -1.234 175.135 176.300 0.115 0.000 1.253 59 M CA -0.594 54.795 55.300 0.148 0.000 0.852 59 M CB 1.923 34.634 32.600 0.184 0.000 1.708 59 M HN 0.579 nan 8.290 nan 0.000 0.471 60 A N 1.447 124.347 122.820 0.134 0.000 2.572 60 A HA 0.874 5.191 4.320 -0.006 0.000 0.295 60 A C -1.762 175.924 177.584 0.171 0.000 1.072 60 A CA -0.725 51.382 52.037 0.117 0.000 0.691 60 A CB 2.269 21.251 19.000 -0.029 0.000 1.291 60 A HN 0.885 nan 8.150 nan 0.000 0.404 61 K N 1.059 121.575 120.400 0.194 0.000 2.469 61 K HA 0.648 4.965 4.320 -0.006 0.000 0.254 61 K C -2.185 174.287 176.600 -0.213 0.000 0.939 61 K CA -0.482 55.799 56.287 -0.009 0.000 0.812 61 K CB 1.821 34.322 32.500 0.001 0.000 1.301 61 K HN 0.637 nan 8.250 nan 0.000 0.433 62 F N 2.452 121.887 119.950 -0.859 0.000 2.482 62 F HA 0.532 5.056 4.527 -0.005 0.000 0.331 62 F C 0.346 175.718 175.800 -0.714 0.000 1.115 62 F CA 1.001 58.261 58.000 -1.235 0.000 0.955 62 F CB 1.652 39.318 39.000 -2.223 0.000 1.136 62 F HN 0.880 nan 8.300 nan 0.000 0.452 63 G N 5.280 113.395 108.800 -1.142 0.000 2.681 63 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.220 63 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.220 63 G C -3.052 171.693 174.900 -0.259 0.000 1.353 63 G CA -0.769 44.002 45.100 -0.549 0.000 0.872 63 G HN 0.575 nan 8.290 nan 0.000 0.557 64 P HA 0.387 nan 4.420 nan 0.000 0.272 64 P C 0.722 177.992 177.300 -0.050 0.000 1.223 64 P CA -0.294 62.870 63.100 0.105 0.000 0.784 64 P CB 0.434 32.248 31.700 0.191 0.000 0.923 65 L N 3.824 125.063 121.223 0.027 0.000 2.573 65 L HA -0.071 4.265 4.340 -0.006 0.000 0.290 65 L C -1.119 175.730 176.870 -0.035 0.000 1.247 65 L CA -0.590 54.233 54.840 -0.028 0.000 0.876 65 L CB -0.471 41.640 42.059 0.087 0.000 1.123 65 L HN 0.376 nan 8.230 nan 0.000 0.505 66 P HA 0.115 nan 4.420 nan 0.000 0.266 66 P C -0.059 177.122 177.300 -0.198 0.000 1.381 66 P CA -0.164 62.873 63.100 -0.105 0.000 0.940 66 P CB 0.582 32.244 31.700 -0.063 0.000 1.435 67 S N 0.392 115.943 115.700 -0.249 0.000 2.568 67 S HA 0.162 4.628 4.470 -0.006 0.000 0.282 67 S C 0.806 174.990 174.600 -0.694 0.000 1.338 67 S CA 0.333 58.314 58.200 -0.365 0.000 1.045 67 S CB 0.681 63.690 63.200 -0.318 0.000 0.873 67 S HN -0.026 nan 8.310 nan 0.000 0.516 68 K N 0.362 120.321 120.400 -0.735 0.000 2.367 68 K HA 0.420 4.737 4.320 -0.006 0.000 0.260 68 K C -0.955 174.947 176.600 -1.164 0.000 0.980 68 K CA -0.669 54.868 56.287 -1.249 0.000 1.412 68 K CB -0.076 32.098 32.500 -0.542 0.000 2.934 68 K HN 0.645 nan 8.250 nan 0.000 0.985 69 W N 2.727 123.737 121.300 -0.482 0.000 2.529 69 W HA 0.176 4.832 4.660 -0.007 0.000 0.319 69 W C -0.250 176.148 176.519 -0.200 0.000 1.362 69 W CA -0.011 57.212 57.345 -0.203 0.000 1.348 69 W CB 0.378 29.833 29.460 -0.009 0.000 1.403 69 W HN 0.165 nan 8.180 nan 0.000 0.519 70 Q N 3.743 123.614 119.800 0.120 0.000 2.293 70 Q HA 0.569 4.905 4.340 -0.006 0.000 0.261 70 Q C -0.151 175.909 176.000 0.099 0.000 0.960 70 Q CA -0.472 55.354 55.803 0.038 0.000 0.882 70 Q CB 2.123 30.830 28.738 -0.051 0.000 1.275 70 Q HN 0.360 nan 8.270 nan 0.000 0.445 71 M N 1.435 121.066 119.600 0.051 0.000 2.457 71 M HA 0.781 5.257 4.480 -0.006 0.000 0.300 71 M C -1.014 175.299 176.300 0.020 0.000 1.141 71 M CA -0.744 54.575 55.300 0.032 0.000 0.901 71 M CB 2.261 34.859 32.600 -0.003 0.000 1.687 71 M HN 0.781 nan 8.290 nan 0.000 0.449 77 P HA 0.196 nan 4.420 nan 0.000 0.272 77 P C 0.801 178.111 177.300 0.015 0.000 1.223 77 P CA -0.411 62.687 63.100 -0.003 0.000 0.784 77 P CB 0.723 32.408 31.700 -0.025 0.000 0.923 78 c N -0.157 118.467 118.600 0.039 0.000 3.065 78 c HA 0.462 5.028 4.570 -0.006 0.000 0.285 78 c C 0.722 174.849 174.090 0.062 0.000 1.257 78 c CA -0.009 56.379 56.329 0.098 0.000 1.691 78 c CB -0.851 41.770 42.510 0.185 0.000 2.089 78 c HN 0.508 nan 8.230 nan 0.000 0.630 79 V N -0.531 119.374 119.914 -0.016 0.000 3.114 79 V HA 0.752 4.869 4.120 -0.006 0.000 0.308 79 V C -1.634 174.363 176.094 -0.162 0.000 1.168 79 V CA -0.615 61.620 62.300 -0.109 0.000 1.015 79 V CB 1.841 33.567 31.823 -0.160 0.000 1.050 79 V HN 0.323 nan 8.190 nan 0.000 0.433 80 N N 1.318 119.888 118.700 -0.217 0.000 2.430 80 N HA 0.434 5.170 4.740 -0.006 0.000 0.290 80 N C -0.718 174.589 175.510 -0.337 0.000 1.063 80 N CA -0.566 52.350 53.050 -0.223 0.000 0.883 80 N CB 2.233 40.642 38.487 -0.130 0.000 1.465 80 N HN 1.080 nan 8.380 nan 0.000 0.493 81 K N 1.144 121.267 120.400 -0.462 0.000 2.380 81 K HA 0.230 4.547 4.320 -0.006 0.000 0.267 81 K C -0.340 176.143 176.600 -0.195 0.000 0.990 81 K CA -0.402 55.534 56.287 -0.586 0.000 0.946 81 K CB 0.865 32.959 32.500 -0.676 0.000 0.937 81 K HN 0.236 nan 8.250 nan 0.000 0.491 82 V N 0.238 120.123 119.914 -0.048 0.000 3.090 82 V HA 0.093 4.210 4.120 -0.006 0.000 0.237 82 V C 0.193 176.349 176.094 0.104 0.000 1.209 82 V CA 1.082 63.401 62.300 0.032 0.000 1.209 82 V CB 0.331 32.179 31.823 0.041 0.000 0.971 82 V HN 1.118 nan 8.190 nan 0.000 0.477 83 S N -1.675 114.152 115.700 0.211 0.000 2.636 83 S HA 0.175 4.642 4.470 -0.006 0.000 0.266 83 S C -2.148 172.576 174.600 0.206 0.000 1.116 83 S CA -0.823 57.499 58.200 0.203 0.000 0.893 83 S CB 0.766 64.038 63.200 0.121 0.000 1.171 83 S HN 0.070 nan 8.310 nan 0.000 0.482 84 D N 0.761 121.177 120.400 0.027 0.000 2.487 84 D HA 0.236 4.872 4.640 -0.006 0.000 0.243 84 D C 0.034 176.000 176.300 -0.556 0.000 1.154 84 D CA 1.516 55.229 54.000 -0.479 0.000 0.876 84 D CB -0.546 40.133 40.800 -0.202 0.000 1.161 84 D HN 0.719 nan 8.370 nan 0.000 0.478 85 W N -0.013 120.440 121.300 -1.411 0.000 2.046 85 W HA -0.239 4.418 4.660 -0.004 0.000 0.263 85 W C 0.631 177.260 176.519 0.184 0.000 1.048 85 W CA 0.078 57.028 57.345 -0.658 0.000 0.474 85 W CB -1.224 28.050 29.460 -0.309 0.000 2.069 85 W HN 0.225 nan 8.180 nan 0.000 1.264 86 K N 1.162 121.885 120.400 0.538 0.000 2.541 86 K HA 0.536 4.853 4.320 -0.006 0.000 0.250 86 K C -0.783 176.109 176.600 0.486 0.000 0.950 86 K CA -0.715 55.888 56.287 0.527 0.000 0.805 86 K CB 1.354 34.011 32.500 0.261 0.000 1.166 86 K HN 0.002 nan 8.250 nan 0.000 0.430 87 L N 0.014 121.454 121.223 0.361 0.000 2.359 87 L HA 0.666 5.002 4.340 -0.006 0.000 0.256 87 L C -0.454 176.405 176.870 -0.017 0.000 1.026 87 L CA -0.790 54.043 54.840 -0.011 0.000 0.828 87 L CB 1.098 42.894 42.059 -0.438 0.000 1.406 87 L HN 0.591 nan 8.230 nan 0.000 0.413 88 E N 0.875 121.013 120.200 -0.104 0.000 2.191 88 E HA 0.526 4.873 4.350 -0.006 0.000 0.274 88 E C -1.165 175.371 176.600 -0.106 0.000 0.948 88 E CA -0.913 55.441 56.400 -0.077 0.000 0.802 88 E CB 1.545 31.206 29.700 -0.065 0.000 1.137 88 E HN 0.606 nan 8.360 nan 0.000 0.397 89 I N 5.689 126.200 120.570 -0.098 0.000 2.371 89 I HA 0.064 4.231 4.170 -0.006 0.000 0.290 89 I C 0.825 176.914 176.117 -0.047 0.000 1.028 89 I CA 0.115 61.339 61.300 -0.127 0.000 1.345 89 I CB 0.966 38.842 38.000 -0.206 0.000 1.407 89 I HN 0.722 nan 8.210 nan 0.000 0.501 90 L N 5.410 126.622 121.223 -0.017 0.000 2.640 90 L HA 0.266 4.602 4.340 -0.006 0.000 0.230 90 L C 0.396 177.295 176.870 0.048 0.000 1.123 90 L CA 0.191 55.037 54.840 0.010 0.000 0.900 90 L CB 0.009 42.066 42.059 -0.004 0.000 1.146 90 L HN 0.611 nan 8.230 nan 0.000 0.484 91 Q N 0.230 120.087 119.800 0.096 0.000 2.295 91 Q HA 0.285 4.622 4.340 -0.006 0.000 0.268 91 Q C -1.104 175.006 176.000 0.183 0.000 1.010 91 Q CA -0.724 55.155 55.803 0.127 0.000 0.856 91 Q CB 2.396 31.219 28.738 0.140 0.000 1.349 91 Q HN 0.052 nan 8.270 nan 0.000 0.412 92 N N 0.800 119.563 118.700 0.105 0.000 2.458 92 N HA 0.488 5.224 4.740 -0.006 0.000 0.258 92 N C -0.003 175.524 175.510 0.029 0.000 1.219 92 N CA 0.775 53.858 53.050 0.055 0.000 0.902 92 N CB 1.126 39.646 38.487 0.055 0.000 1.076 92 N HN 0.814 nan 8.380 nan 0.000 0.455 93 G N -0.406 108.400 108.800 0.010 0.000 2.320 93 G HA2 0.316 4.272 3.960 -0.006 0.000 0.296 93 G HA3 0.316 4.272 3.960 -0.006 0.000 0.296 93 G C -2.029 172.799 174.900 -0.120 0.000 1.306 93 G CA -0.797 44.200 45.100 -0.171 0.000 0.836 93 G HN 0.454 nan 8.290 nan 0.000 0.517 94 L N 0.453 121.540 121.223 -0.226 0.000 2.272 94 L HA 0.857 5.193 4.340 -0.006 0.000 0.289 94 L C -1.430 175.341 176.870 -0.165 0.000 1.032 94 L CA -1.079 53.719 54.840 -0.070 0.000 0.810 94 L CB 0.486 42.517 42.059 -0.046 0.000 1.205 94 L HN 0.520 nan 8.230 nan 0.000 0.422 95 Y N 4.725 125.081 120.300 0.093 0.000 2.536 95 Y HA 0.597 5.144 4.550 -0.006 0.000 0.347 95 Y C -0.710 175.303 175.900 0.187 0.000 1.000 95 Y CA -0.979 57.203 58.100 0.136 0.000 1.051 95 Y CB 2.012 40.565 38.460 0.155 0.000 1.259 95 Y HN 0.364 nan 8.280 nan 0.000 0.468 96 L N 4.544 125.991 121.223 0.375 0.000 2.305 96 L HA 0.559 4.895 4.340 -0.006 0.000 0.284 96 L C -0.966 176.175 176.870 0.451 0.000 1.013 96 L CA -0.612 54.433 54.840 0.343 0.000 0.819 96 L CB 0.755 42.965 42.059 0.252 0.000 1.227 96 L HN 0.619 nan 8.230 nan 0.000 0.417 97 I N 6.197 127.036 120.570 0.450 0.000 2.392 97 I HA 0.381 4.547 4.170 -0.006 0.000 0.295 97 I C -0.685 175.709 176.117 0.461 0.000 0.985 97 I CA -0.686 60.883 61.300 0.448 0.000 1.221 97 I CB 1.587 39.773 38.000 0.310 0.000 1.366 97 I HN 0.603 nan 8.210 nan 0.000 0.467 98 Y N 3.819 124.343 120.300 0.372 0.000 2.669 98 Y HA 0.976 5.523 4.550 -0.006 0.000 0.335 98 Y C -0.120 175.986 175.900 0.343 0.000 1.116 98 Y CA -0.757 57.520 58.100 0.295 0.000 1.081 98 Y CB 1.589 40.207 38.460 0.264 0.000 1.297 98 Y HN 0.750 nan 8.280 nan 0.000 0.484 99 G N 0.470 109.464 108.800 0.323 0.000 2.350 99 G HA2 0.380 4.337 3.960 -0.006 0.000 0.282 99 G HA3 0.380 4.337 3.960 -0.006 0.000 0.282 99 G C -2.278 172.531 174.900 -0.152 0.000 1.314 99 G CA -0.492 44.636 45.100 0.047 0.000 0.915 99 G HN 1.119 nan 8.290 nan 0.000 0.499 100 Q N -1.073 118.450 119.800 -0.462 0.000 2.320 100 Q HA 0.623 4.960 4.340 -0.006 0.000 0.272 100 Q C -2.122 173.757 176.000 -0.202 0.000 1.023 100 Q CA -0.846 54.760 55.803 -0.328 0.000 0.855 100 Q CB 2.594 31.082 28.738 -0.417 0.000 1.367 100 Q HN 0.861 nan 8.270 nan 0.000 0.406 101 V N 2.478 122.350 119.914 -0.070 0.000 2.378 101 V HA 0.728 4.844 4.120 -0.006 0.000 0.288 101 V C -0.604 175.491 176.094 0.001 0.000 1.016 101 V CA -0.294 62.003 62.300 -0.004 0.000 0.840 101 V CB 1.361 33.191 31.823 0.012 0.000 0.994 101 V HN 0.811 nan 8.190 nan 0.000 0.431 102 A N 7.785 130.613 122.820 0.014 0.000 2.412 102 A HA 0.836 5.153 4.320 -0.006 0.000 0.334 102 A C -2.324 175.262 177.584 0.002 0.000 1.419 102 A CA -1.213 50.835 52.037 0.018 0.000 0.930 102 A CB 0.132 19.157 19.000 0.041 0.000 1.149 102 A HN 0.660 nan 8.150 nan 0.000 0.515 116 R N 0.868 121.244 120.500 -0.206 0.000 2.626 116 R HA 0.696 5.032 4.340 -0.006 0.000 0.274 116 R C -1.960 174.199 176.300 -0.233 0.000 1.031 116 R CA -0.789 55.183 56.100 -0.213 0.000 0.898 116 R CB 2.657 32.829 30.300 -0.214 0.000 1.222 116 R HN 0.326 nan 8.270 nan 0.000 0.455 117 L N 3.220 124.245 121.223 -0.330 0.000 2.289 117 L HA 0.490 4.826 4.340 -0.006 0.000 0.285 117 L C -1.219 175.410 176.870 -0.402 0.000 1.049 117 L CA -0.838 53.794 54.840 -0.347 0.000 0.804 117 L CB 0.821 42.655 42.059 -0.375 0.000 1.195 117 L HN 0.635 nan 8.230 nan 0.000 0.428 118 Y N 3.237 123.348 120.300 -0.315 0.000 2.485 118 Y HA 0.378 4.926 4.550 -0.004 0.000 0.345 118 Y C -0.176 175.571 175.900 -0.255 0.000 0.998 118 Y CA -0.803 57.154 58.100 -0.240 0.000 1.059 118 Y CB 1.855 40.204 38.460 -0.185 0.000 1.234 118 Y HN 0.373 nan 8.280 nan 0.000 0.461 119 K N 3.110 123.470 120.400 -0.067 0.000 2.394 119 K HA 0.293 4.609 4.320 -0.006 0.000 0.260 119 K C -0.731 175.868 176.600 -0.003 0.000 0.967 119 K CA -0.500 55.739 56.287 -0.081 0.000 0.855 119 K CB 0.402 32.810 32.500 -0.153 0.000 1.101 119 K HN 0.815 nan 8.250 nan 0.000 0.433 120 N N 4.758 123.459 118.700 0.002 0.000 2.689 120 N HA -0.219 4.517 4.740 -0.006 0.000 0.263 120 N C -0.789 174.744 175.510 0.038 0.000 0.987 120 N CA 1.409 54.467 53.050 0.012 0.000 0.782 120 N CB -0.679 37.815 38.487 0.011 0.000 0.903 120 N HN 0.959 nan 8.380 nan 0.000 0.547 121 K N -3.002 117.438 120.400 0.066 0.000 3.547 121 K HA -0.202 4.114 4.320 -0.006 0.000 0.309 121 K C -0.812 175.938 176.600 0.249 0.000 1.324 121 K CA 1.548 57.892 56.287 0.095 0.000 0.988 121 K CB -0.682 31.822 32.500 0.006 0.000 1.261 121 K HN 0.416 nan 8.250 nan 0.000 0.444 122 D N 0.564 121.075 120.400 0.184 0.000 2.185 122 D HA 0.201 4.838 4.640 -0.006 0.000 0.247 122 D C 0.112 176.342 176.300 -0.117 0.000 1.027 122 D CA -0.457 53.588 54.000 0.075 0.000 0.861 122 D CB 0.966 41.769 40.800 0.004 0.000 1.202 122 D HN -0.023 nan 8.370 nan 0.000 0.453 123 M N 3.345 122.733 119.600 -0.354 0.000 2.188 123 M HA 0.164 4.641 4.480 -0.006 0.000 0.354 123 M C 0.441 176.524 176.300 -0.362 0.000 1.342 123 M CA 0.022 54.895 55.300 -0.711 0.000 1.117 123 M CB 0.435 32.590 32.600 -0.741 0.000 1.670 123 M HN 0.595 nan 8.290 nan 0.000 0.466 124 I N 1.379 121.732 120.570 -0.362 0.000 3.790 124 I HA 0.289 4.456 4.170 -0.006 0.000 0.305 124 I C 0.366 176.396 176.117 -0.145 0.000 1.253 124 I CA -0.089 61.093 61.300 -0.196 0.000 1.355 124 I CB 0.293 38.163 38.000 -0.218 0.000 1.137 124 I HN 0.684 nan 8.210 nan 0.000 0.435 125 Q N 2.175 121.843 119.800 -0.221 0.000 2.345 125 Q HA 0.421 4.758 4.340 -0.006 0.000 0.275 125 Q C -1.301 174.581 176.000 -0.196 0.000 1.063 125 Q CA -0.611 55.100 55.803 -0.154 0.000 0.819 125 Q CB 2.599 31.269 28.738 -0.112 0.000 1.356 125 Q HN 0.375 nan 8.270 nan 0.000 0.418 126 T N 1.065 115.534 114.554 -0.141 0.000 2.809 126 T HA 0.523 4.870 4.350 -0.006 0.000 0.284 126 T C -0.560 174.088 174.700 -0.088 0.000 0.992 126 T CA -0.830 61.190 62.100 -0.132 0.000 0.957 126 T CB 0.628 69.422 68.868 -0.122 0.000 0.942 126 T HN 0.306 nan 8.240 nan 0.000 0.439 127 L N 3.501 124.674 121.223 -0.083 0.000 2.375 127 L HA 0.690 5.026 4.340 -0.006 0.000 0.271 127 L C 0.819 177.668 176.870 -0.035 0.000 1.107 127 L CA -0.087 54.722 54.840 -0.051 0.000 0.806 127 L CB 0.914 42.946 42.059 -0.044 0.000 1.146 127 L HN 0.945 nan 8.230 nan 0.000 0.447 133 I N 3.107 123.687 120.570 0.016 0.000 2.587 133 I HA 0.117 4.283 4.170 -0.006 0.000 0.284 133 I C 0.452 176.577 176.117 0.014 0.000 1.134 133 I CA 0.044 61.354 61.300 0.016 0.000 1.410 133 I CB 1.000 39.017 38.000 0.027 0.000 1.392 133 I HN 0.704 nan 8.210 nan 0.000 0.545 134 Q N 4.886 124.689 119.800 0.005 0.000 2.297 134 Q HA 0.408 4.745 4.340 -0.006 0.000 0.269 134 Q C -0.843 175.159 176.000 0.003 0.000 1.051 134 Q CA -0.913 54.894 55.803 0.005 0.000 0.869 134 Q CB 1.130 29.868 28.738 -0.001 0.000 1.346 134 Q HN 0.431 nan 8.270 nan 0.000 0.457 135 N N 0.238 118.948 118.700 0.018 0.000 2.458 135 N HA 0.282 5.018 4.740 -0.006 0.000 0.270 135 N C -1.228 174.300 175.510 0.030 0.000 1.102 135 N CA -0.372 52.700 53.050 0.037 0.000 0.967 135 N CB 1.301 39.822 38.487 0.057 0.000 1.078 135 N HN 0.391 nan 8.380 nan 0.000 0.471 136 V N 1.448 121.384 119.914 0.037 0.000 2.481 136 V HA 0.888 5.005 4.120 -0.006 0.000 0.286 136 V C 0.771 176.919 176.094 0.090 0.000 1.042 136 V CA 0.719 63.033 62.300 0.022 0.000 0.928 136 V CB 0.246 32.052 31.823 -0.028 0.000 0.986 136 V HN 0.915 nan 8.190 nan 0.000 0.462 137 G N 3.570 112.416 108.800 0.076 0.000 2.416 137 G HA2 0.484 4.441 3.960 -0.006 0.000 0.203 137 G HA3 0.484 4.441 3.960 -0.006 0.000 0.203 137 G C 0.276 175.324 174.900 0.247 0.000 1.227 137 G CA -0.222 44.989 45.100 0.186 0.000 1.041 137 G HN 2.619 nan 8.290 nan 0.000 0.546 138 G N -3.064 105.911 108.800 0.291 0.000 2.351 138 G HA2 0.635 4.592 3.960 -0.006 0.000 0.279 138 G HA3 0.635 4.592 3.960 -0.006 0.000 0.279 138 G C -0.774 174.158 174.900 0.053 0.000 1.297 138 G CA 0.798 45.953 45.100 0.092 0.000 0.886 138 G HN 1.728 nan 8.290 nan 0.000 0.493 139 T N 0.378 114.779 114.554 -0.255 0.000 2.823 139 T HA 0.714 5.060 4.350 -0.006 0.000 0.279 139 T C -1.540 172.884 174.700 -0.459 0.000 0.998 139 T CA -0.003 62.012 62.100 -0.142 0.000 0.994 139 T CB 1.238 70.058 68.868 -0.080 0.000 0.960 139 T HN 0.463 nan 8.240 nan 0.000 0.448 140 Y N 0.590 120.962 120.300 0.120 0.000 2.441 140 Y HA 0.277 4.822 4.550 -0.009 0.000 0.334 140 Y C 0.221 176.205 175.900 0.140 0.000 1.061 140 Y CA -1.106 57.059 58.100 0.109 0.000 1.032 140 Y CB 1.581 40.094 38.460 0.088 0.000 1.266 140 Y HN 0.572 nan 8.280 nan 0.000 0.441 141 E N 4.392 124.733 120.200 0.235 0.000 2.324 141 E HA 0.372 4.718 4.350 -0.006 0.000 0.271 141 E C -1.018 175.633 176.600 0.085 0.000 1.028 141 E CA -0.021 56.471 56.400 0.154 0.000 0.890 141 E CB 0.875 30.651 29.700 0.126 0.000 1.004 141 E HN 0.431 nan 8.360 nan 0.000 0.431 142 L N 2.965 124.197 121.223 0.014 0.000 2.370 142 L HA 0.473 4.809 4.340 -0.006 0.000 0.266 142 L C -0.536 176.134 176.870 -0.333 0.000 1.002 142 L CA -0.913 53.873 54.840 -0.091 0.000 0.818 142 L CB 1.636 43.630 42.059 -0.108 0.000 1.325 142 L HN 0.564 nan 8.230 nan 0.000 0.418 143 H N -0.579 118.542 119.070 0.085 0.000 2.621 143 H HA 0.420 4.972 4.556 -0.006 0.000 0.360 143 H C -0.642 174.711 175.328 0.042 0.000 1.163 143 H CA -0.776 55.317 56.048 0.075 0.000 1.194 143 H CB 1.860 31.658 29.762 0.060 0.000 1.649 143 H HN 0.208 nan 8.280 nan 0.000 0.532 144 V N 1.848 121.850 119.914 0.147 0.000 2.681 144 V HA 0.091 4.208 4.120 -0.006 0.000 0.306 144 V C 1.520 177.654 176.094 0.068 0.000 1.077 144 V CA 1.745 64.093 62.300 0.081 0.000 1.224 144 V CB -0.161 31.705 31.823 0.071 0.000 0.879 144 V HN 1.207 nan 8.190 nan 0.000 0.494 145 G N 3.147 111.966 108.800 0.031 0.000 2.284 145 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.230 145 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.230 145 G C 0.022 174.929 174.900 0.011 0.000 1.021 145 G CA 0.089 45.200 45.100 0.020 0.000 0.619 145 G HN 0.693 nan 8.290 nan 0.000 0.510 146 D N 2.073 122.482 120.400 0.016 0.000 2.423 146 D HA 0.471 5.107 4.640 -0.006 0.000 0.238 146 D C 1.071 177.354 176.300 -0.028 0.000 1.142 146 D CA 1.428 55.428 54.000 -0.000 0.000 0.884 146 D CB 1.119 41.916 40.800 -0.005 0.000 1.199 146 D HN 0.614 nan 8.370 nan 0.000 0.438 147 T N -1.130 113.410 114.554 -0.023 0.000 2.912 147 T HA 0.671 5.017 4.350 -0.006 0.000 0.288 147 T C -0.144 174.540 174.700 -0.027 0.000 1.030 147 T CA -0.972 61.119 62.100 -0.016 0.000 1.020 147 T CB 1.291 70.158 68.868 -0.001 0.000 1.056 147 T HN 0.126 nan 8.240 nan 0.000 0.480 148 I N 2.144 122.723 120.570 0.015 0.000 2.436 148 I HA 0.527 4.694 4.170 -0.006 0.000 0.289 148 I C -0.807 175.332 176.117 0.036 0.000 1.010 148 I CA -0.465 60.803 61.300 -0.052 0.000 1.098 148 I CB 1.717 39.652 38.000 -0.108 0.000 1.266 148 I HN 0.789 nan 8.210 nan 0.000 0.434 149 D N 5.105 125.441 120.400 -0.106 0.000 2.738 149 D HA 0.499 5.135 4.640 -0.006 0.000 0.237 149 D C -1.493 174.666 176.300 -0.234 0.000 1.123 149 D CA -0.380 53.589 54.000 -0.052 0.000 0.856 149 D CB 2.995 43.756 40.800 -0.064 0.000 1.552 149 D HN 0.263 nan 8.370 nan 0.000 0.480 150 L N 4.386 125.461 121.223 -0.248 0.000 2.319 150 L HA 0.491 4.827 4.340 -0.006 0.000 0.281 150 L C -1.462 174.994 176.870 -0.690 0.000 1.005 150 L CA -0.482 54.074 54.840 -0.473 0.000 0.828 150 L CB 0.927 42.677 42.059 -0.514 0.000 1.227 150 L HN 0.239 nan 8.230 nan 0.000 0.415 151 I N 5.459 125.650 120.570 -0.631 0.000 2.441 151 I HA 0.404 4.570 4.170 -0.006 0.000 0.295 151 I C -0.482 175.181 176.117 -0.756 0.000 0.994 151 I CA -0.587 60.354 61.300 -0.599 0.000 1.144 151 I CB 1.288 39.142 38.000 -0.244 0.000 1.314 151 I HN 0.379 nan 8.210 nan 0.000 0.445 152 F N 4.294 124.131 119.950 -0.189 0.000 2.443 152 F HA 0.411 4.936 4.527 -0.004 0.000 0.335 152 F C 1.516 177.258 175.800 -0.097 0.000 1.104 152 F CA -0.658 57.246 58.000 -0.160 0.000 1.013 152 F CB 0.786 39.661 39.000 -0.208 0.000 1.136 152 F HN 0.352 nan 8.300 nan 0.000 0.470 153 N N 1.233 119.993 118.700 0.101 0.000 2.036 153 N HA -0.110 4.627 4.740 -0.006 0.000 0.195 153 N C 0.443 175.985 175.510 0.053 0.000 1.037 153 N CA 1.679 54.760 53.050 0.052 0.000 0.855 153 N CB -0.172 38.335 38.487 0.033 0.000 1.033 153 N HN 0.783 nan 8.380 nan 0.000 0.423 154 S N -1.709 114.025 115.700 0.057 0.000 2.541 154 S HA 0.634 5.101 4.470 -0.006 0.000 0.280 154 S C 0.989 175.584 174.600 -0.009 0.000 1.112 154 S CA -0.013 58.203 58.200 0.027 0.000 0.925 154 S CB 0.889 64.092 63.200 0.006 0.000 1.067 154 S HN 0.210 nan 8.310 nan 0.000 0.479 155 E N 0.862 121.050 120.200 -0.020 0.000 2.110 155 E HA -0.189 4.158 4.350 -0.006 0.000 0.225 155 E C 1.493 178.021 176.600 -0.120 0.000 1.063 155 E CA 3.396 59.745 56.400 -0.086 0.000 0.906 155 E CB -2.344 27.340 29.700 -0.027 0.000 0.795 155 E HN 2.163 nan 8.360 nan 0.000 0.479 162 N N 0.382 119.144 118.700 0.103 0.000 3.209 162 N HA 0.304 5.040 4.740 -0.006 0.000 0.309 162 N C -0.494 175.139 175.510 0.205 0.000 1.384 162 N CA 0.189 53.339 53.050 0.167 0.000 1.173 162 N CB 0.475 39.042 38.487 0.134 0.000 1.460 162 N HN 0.296 nan 8.380 nan 0.000 0.534 163 T N 0.861 115.568 114.554 0.256 0.000 2.812 163 T HA 0.647 4.994 4.350 -0.006 0.000 0.282 163 T C -1.069 173.945 174.700 0.524 0.000 0.990 163 T CA -0.259 61.987 62.100 0.243 0.000 0.960 163 T CB 0.281 69.241 68.868 0.154 0.000 0.948 163 T HN 0.588 nan 8.240 nan 0.000 0.438 164 Y N 0.353 120.908 120.300 0.426 0.000 2.670 164 Y HA 0.851 5.399 4.550 -0.004 0.000 0.334 164 Y C -1.922 174.247 175.900 0.448 0.000 1.185 164 Y CA -1.795 56.567 58.100 0.438 0.000 1.053 164 Y CB 1.218 39.785 38.460 0.179 0.000 1.298 164 Y HN 0.783 nan 8.280 nan 0.000 0.459 165 W N 1.114 122.594 121.300 0.300 0.000 3.213 165 W HA 0.850 5.509 4.660 -0.001 0.000 0.318 165 W C -1.509 174.947 176.519 -0.104 0.000 1.248 165 W CA -1.282 56.076 57.345 0.023 0.000 1.187 165 W CB 1.524 31.005 29.460 0.035 0.000 1.403 165 W HN 1.118 nan 8.180 nan 0.000 0.556 166 G N 1.267 109.781 108.800 -0.477 0.000 2.727 166 G HA2 0.738 4.695 3.960 -0.006 0.000 0.289 166 G HA3 0.738 4.695 3.960 -0.006 0.000 0.289 166 G C -2.432 172.396 174.900 -0.120 0.000 1.418 166 G CA -1.044 43.699 45.100 -0.595 0.000 0.818 166 G HN 0.746 nan 8.290 nan 0.000 0.486 167 I N -0.101 120.595 120.570 0.211 0.000 2.769 167 I HA 0.633 4.800 4.170 -0.006 0.000 0.298 167 I C -1.498 174.886 176.117 0.445 0.000 1.128 167 I CA -1.190 60.364 61.300 0.424 0.000 1.031 167 I CB 2.085 40.317 38.000 0.387 0.000 1.235 167 I HN 0.412 nan 8.210 nan 0.000 0.423 168 I N 7.391 128.230 120.570 0.450 0.000 2.498 168 I HA 0.325 4.491 4.170 -0.006 0.000 0.290 168 I C -1.387 174.887 176.117 0.262 0.000 1.032 168 I CA -0.899 60.587 61.300 0.311 0.000 1.073 168 I CB 2.063 40.202 38.000 0.230 0.000 1.251 168 I HN 0.484 nan 8.210 nan 0.000 0.426 169 L N 7.928 129.227 121.223 0.127 0.000 2.369 169 L HA 0.207 4.544 4.340 -0.006 0.000 0.279 169 L C 0.283 177.060 176.870 -0.154 0.000 1.108 169 L CA 0.588 55.295 54.840 -0.221 0.000 0.852 169 L CB 0.530 42.428 42.059 -0.269 0.000 1.169 169 L HN 0.660 nan 8.230 nan 0.000 0.452 170 L N 4.659 125.772 121.223 -0.184 0.000 2.145 170 L HA 0.379 4.715 4.340 -0.006 0.000 0.201 170 L C 0.844 177.640 176.870 -0.123 0.000 1.075 170 L CA 0.775 55.556 54.840 -0.099 0.000 0.773 170 L CB -0.193 41.836 42.059 -0.050 0.000 0.936 170 L HN 0.828 nan 8.230 nan 0.000 0.451 171 A N -0.834 121.874 122.820 -0.186 0.000 2.564 171 A HA 0.523 4.840 4.320 -0.006 0.000 0.291 171 A C -1.451 176.003 177.584 -0.216 0.000 1.102 171 A CA -0.456 51.481 52.037 -0.167 0.000 0.660 171 A CB 1.174 20.097 19.000 -0.128 0.000 1.283 171 A HN 0.052 nan 8.150 nan 0.000 0.430 172 N N 1.285 119.870 118.700 -0.192 0.000 2.750 172 N HA 0.431 5.167 4.740 -0.006 0.000 0.253 172 N C -2.851 172.511 175.510 -0.247 0.000 1.408 172 N CA -1.204 51.723 53.050 -0.205 0.000 0.780 172 N CB 1.073 39.472 38.487 -0.148 0.000 1.191 172 N HN 0.536 nan 8.380 nan 0.000 0.511 173 P HA 0.206 nan 4.420 nan 0.000 0.274 173 P C 0.853 177.857 177.300 -0.494 0.000 1.231 173 P CA 0.060 62.819 63.100 -0.568 0.000 0.790 173 P CB 0.810 31.793 31.700 -1.196 0.000 0.951 174 Q N 1.832 121.453 119.800 -0.299 0.000 2.364 174 Q HA -0.118 4.218 4.340 -0.006 0.000 0.209 174 Q C 1.606 177.577 176.000 -0.049 0.000 0.977 174 Q CA 1.867 57.597 55.803 -0.123 0.000 0.885 174 Q CB -1.530 27.189 28.738 -0.031 0.000 0.941 174 Q HN 0.743 nan 8.270 nan 0.000 0.464 175 F N -2.012 117.956 119.950 0.031 0.000 2.802 175 F HA 0.384 4.908 4.527 -0.006 0.000 0.300 175 F C 0.306 176.145 175.800 0.066 0.000 1.168 175 F CA -0.822 57.203 58.000 0.041 0.000 1.433 175 F CB 0.255 39.273 39.000 0.031 0.000 1.115 175 F HN 0.037 nan 8.300 nan 0.000 0.582 176 I N 2.583 123.174 120.570 0.035 0.000 2.291 176 I HA 0.293 4.460 4.170 -0.006 0.000 0.292 176 I C 0.090 176.306 176.117 0.164 0.000 1.064 176 I CA -0.580 60.801 61.300 0.136 0.000 1.269 176 I CB 0.319 38.308 38.000 -0.019 0.000 1.418 176 I HN 0.357 nan 8.210 nan 0.000 0.485 177 S N 0.000 115.875 115.700 0.291 0.000 2.498 177 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 177 S CA 0.000 58.355 58.200 0.257 0.000 1.107 177 S CB 0.000 63.279 63.200 0.131 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517