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 3m9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASESE VKSMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.234 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 V N 2.333 122.248 119.914 0.002 0.000 2.513 2 V HA 0.653 4.773 4.120 0.000 0.000 0.299 2 V C -0.496 175.658 176.094 0.100 0.000 1.035 2 V CA -0.571 61.783 62.300 0.089 0.000 0.889 2 V CB 1.922 33.854 31.823 0.182 0.000 0.988 2 V HN 0.895 nan 8.190 nan 0.000 0.440 3 K N 3.442 123.901 120.400 0.099 0.000 2.213 3 K HA 0.386 4.706 4.320 0.000 0.000 0.270 3 K C -0.426 176.197 176.600 0.037 0.000 1.002 3 K CA -0.676 55.646 56.287 0.058 0.000 0.868 3 K CB 0.921 33.448 32.500 0.046 0.000 1.093 3 K HN 0.594 nan 8.250 nan 0.000 0.454 4 Q N 3.736 123.543 119.800 0.013 0.000 2.304 4 Q HA 0.175 4.515 4.340 0.000 0.000 0.260 4 Q C -0.080 175.890 176.000 -0.049 0.000 0.965 4 Q CA -0.052 55.734 55.803 -0.028 0.000 0.898 4 Q CB 0.899 29.622 28.738 -0.025 0.000 1.196 4 Q HN 0.510 nan 8.270 nan 0.000 0.402 5 I N 2.698 123.204 120.570 -0.106 0.000 2.312 5 I HA 0.144 4.314 4.170 0.000 0.000 0.290 5 I C 0.804 176.852 176.117 -0.115 0.000 1.008 5 I CA 0.040 61.271 61.300 -0.114 0.000 1.226 5 I CB 0.886 38.763 38.000 -0.206 0.000 1.371 5 I HN 0.660 nan 8.210 nan 0.000 0.468 6 E N 3.699 123.863 120.200 -0.060 0.000 2.714 6 E HA 0.128 4.478 4.350 0.000 0.000 0.219 6 E C -0.209 176.378 176.600 -0.021 0.000 0.979 6 E CA -0.089 56.284 56.400 -0.045 0.000 1.092 6 E CB 0.921 30.602 29.700 -0.032 0.000 1.049 6 E HN 0.659 nan 8.360 nan 0.000 0.487 7 S N -0.710 114.985 115.700 -0.007 0.000 2.570 7 S HA 0.285 4.755 4.470 0.000 0.000 0.270 7 S C 0.361 174.991 174.600 0.049 0.000 1.149 7 S CA -0.936 57.274 58.200 0.016 0.000 0.837 7 S CB 2.498 65.708 63.200 0.017 0.000 1.124 7 S HN 0.032 nan 8.310 nan 0.000 0.465 8 K N 0.839 121.279 120.400 0.065 0.000 2.032 8 K HA -0.123 4.197 4.320 0.000 0.000 0.209 8 K C 1.662 178.321 176.600 0.098 0.000 1.048 8 K CA 2.281 58.635 56.287 0.112 0.000 0.927 8 K CB -0.881 31.671 32.500 0.088 0.000 0.712 8 K HN 0.718 nan 8.250 nan 0.000 0.441 9 T N 0.706 115.292 114.554 0.053 0.000 2.720 9 T HA -0.142 4.208 4.350 0.000 0.000 0.268 9 T C 1.836 176.558 174.700 0.037 0.000 1.037 9 T CA 1.362 63.480 62.100 0.030 0.000 1.144 9 T CB -0.340 68.538 68.868 0.017 0.000 0.864 9 T HN 0.458 nan 8.240 nan 0.000 0.444 10 A N 1.153 124.004 122.820 0.050 0.000 1.940 10 A HA -0.067 4.253 4.320 0.000 0.000 0.219 10 A C 1.994 179.641 177.584 0.104 0.000 1.176 10 A CA 1.272 53.340 52.037 0.052 0.000 0.631 10 A CB -0.877 18.142 19.000 0.032 0.000 0.814 10 A HN 0.452 nan 8.150 nan 0.000 0.446 11 F N 0.996 120.904 119.950 -0.070 0.000 2.102 11 F HA -0.166 4.361 4.527 0.000 0.000 0.298 11 F C 2.444 178.171 175.800 -0.122 0.000 1.105 11 F CA 1.899 59.835 58.000 -0.108 0.000 1.239 11 F CB -0.964 37.974 39.000 -0.102 0.000 0.991 11 F HN 0.384 nan 8.300 nan 0.000 0.474 12 Q N -0.115 119.628 119.800 -0.096 0.000 2.124 12 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 12 Q C 2.057 177.981 176.000 -0.126 0.000 0.977 12 Q CA 1.960 57.643 55.803 -0.201 0.000 0.850 12 Q CB -0.367 28.299 28.738 -0.122 0.000 0.901 12 Q HN 0.560 nan 8.270 nan 0.000 0.429 13 E N 0.691 120.860 120.200 -0.052 0.000 2.072 13 E HA -0.157 4.193 4.350 0.000 0.000 0.191 13 E C 2.006 178.587 176.600 -0.032 0.000 0.985 13 E CA 0.908 57.288 56.400 -0.033 0.000 0.801 13 E CB -0.113 29.582 29.700 -0.009 0.000 0.750 13 E HN 0.349 nan 8.360 nan 0.000 0.452 14 A N 1.182 123.993 122.820 -0.015 0.000 1.902 14 A HA -0.146 4.174 4.320 0.000 0.000 0.217 14 A C 2.185 179.741 177.584 -0.047 0.000 1.181 14 A CA 0.991 53.026 52.037 -0.004 0.000 0.623 14 A CB -0.612 18.417 19.000 0.049 0.000 0.818 14 A HN 0.131 nan 8.150 nan 0.000 0.443 15 L N -0.495 120.651 121.223 -0.128 0.000 2.083 15 L HA -0.188 4.152 4.340 0.000 0.000 0.209 15 L C 1.940 178.747 176.870 -0.106 0.000 1.083 15 L CA 1.399 56.130 54.840 -0.182 0.000 0.752 15 L CB -0.613 41.215 42.059 -0.385 0.000 0.899 15 L HN 0.323 nan 8.230 nan 0.000 0.433 16 D N 0.157 120.500 120.400 -0.094 0.000 2.149 16 D HA -0.096 4.544 4.640 0.000 0.000 0.201 16 D C 2.196 178.476 176.300 -0.033 0.000 0.972 16 D CA 1.377 55.342 54.000 -0.057 0.000 0.835 16 D CB 0.016 40.784 40.800 -0.054 0.000 0.966 16 D HN 0.268 nan 8.370 nan 0.000 0.476 17 A N 0.732 123.536 122.820 -0.027 0.000 2.119 17 A HA 0.137 4.457 4.320 0.000 0.000 0.217 17 A C 2.159 179.741 177.584 -0.003 0.000 1.153 17 A CA 1.327 53.358 52.037 -0.011 0.000 0.692 17 A CB -0.352 18.644 19.000 -0.005 0.000 0.799 17 A HN 0.191 nan 8.150 nan 0.000 0.458 18 A N -1.032 121.785 122.820 -0.005 0.000 2.172 18 A HA 0.366 4.686 4.320 0.000 0.000 0.216 18 A C 2.022 179.613 177.584 0.012 0.000 1.154 18 A CA 1.526 53.567 52.037 0.008 0.000 0.701 18 A CB -1.147 17.858 19.000 0.010 0.000 0.789 18 A HN 1.816 nan 8.150 nan 0.000 0.465 19 G N 0.812 109.615 108.800 0.006 0.000 2.629 19 G HA2 -0.463 3.497 3.960 0.000 0.000 0.313 19 G HA3 -0.463 3.497 3.960 0.000 0.000 0.313 19 G C 0.478 175.388 174.900 0.017 0.000 1.217 19 G CA 1.110 46.216 45.100 0.009 0.000 0.994 19 G HN 0.995 nan 8.290 nan 0.000 0.549 20 D N 1.105 121.517 120.400 0.021 0.000 2.340 20 D HA 0.217 4.857 4.640 0.000 0.000 0.217 20 D C 0.755 177.075 176.300 0.034 0.000 1.081 20 D CA 0.364 54.380 54.000 0.027 0.000 0.842 20 D CB 0.015 40.829 40.800 0.023 0.000 0.934 20 D HN 0.644 nan 8.370 nan 0.000 0.511 21 K N 0.513 120.933 120.400 0.034 0.000 2.249 21 K HA 0.253 4.573 4.320 0.000 0.000 0.280 21 K C -0.138 176.488 176.600 0.043 0.000 1.033 21 K CA -1.099 55.210 56.287 0.037 0.000 0.946 21 K CB 1.498 34.019 32.500 0.035 0.000 1.005 21 K HN 0.025 nan 8.250 nan 0.000 0.469 22 L N 3.263 124.511 121.223 0.041 0.000 2.559 22 L HA -0.045 4.295 4.340 0.000 0.000 0.282 22 L C -0.853 176.027 176.870 0.017 0.000 1.232 22 L CA 0.556 55.426 54.840 0.051 0.000 0.885 22 L CB 0.474 42.555 42.059 0.037 0.000 1.131 22 L HN 0.302 nan 8.230 nan 0.000 0.498 23 V N 5.937 125.892 119.914 0.070 0.000 2.459 23 V HA 0.492 4.612 4.120 0.000 0.000 0.295 23 V C -0.353 175.744 176.094 0.005 0.000 1.029 23 V CA -0.729 61.592 62.300 0.035 0.000 0.874 23 V CB 1.763 33.657 31.823 0.117 0.000 0.985 23 V HN 0.530 nan 8.190 nan 0.000 0.438 24 V N 5.246 125.034 119.914 -0.209 0.000 2.448 24 V HA 0.535 4.655 4.120 0.000 0.000 0.295 24 V C -0.341 175.714 176.094 -0.065 0.000 1.025 24 V CA -0.588 61.508 62.300 -0.340 0.000 0.859 24 V CB 1.944 33.451 31.823 -0.527 0.000 0.988 24 V HN 0.613 nan 8.190 nan 0.000 0.431 25 V N 3.255 123.117 119.914 -0.087 0.000 2.409 25 V HA 0.407 4.527 4.120 0.000 0.000 0.291 25 V C -0.517 175.371 176.094 -0.343 0.000 1.020 25 V CA -0.546 61.655 62.300 -0.164 0.000 0.848 25 V CB 1.869 33.571 31.823 -0.201 0.000 0.990 25 V HN 0.894 nan 8.190 nan 0.000 0.430 26 D N 4.275 124.357 120.400 -0.530 0.000 2.396 26 D HA 0.311 4.951 4.640 0.000 0.000 0.225 26 D C -0.702 175.129 176.300 -0.781 0.000 1.121 26 D CA -0.312 53.156 54.000 -0.887 0.000 0.853 26 D CB 0.509 40.560 40.800 -1.248 0.000 1.043 26 D HN 0.274 nan 8.370 nan 0.000 0.500 27 F N 2.700 122.284 119.950 -0.610 0.000 2.413 27 F HA 0.245 4.772 4.527 0.000 0.000 0.359 27 F C 1.246 176.763 175.800 -0.471 0.000 1.122 27 F CA -0.182 57.551 58.000 -0.445 0.000 1.160 27 F CB 0.786 39.583 39.000 -0.338 0.000 1.146 27 F HN 0.205 nan 8.300 nan 0.000 0.514 28 S N 2.367 117.905 115.700 -0.270 0.000 2.732 28 S HA 0.985 5.455 4.470 0.000 0.000 0.293 28 S C -0.967 173.410 174.600 -0.371 0.000 1.159 28 S CA -0.783 57.210 58.200 -0.344 0.000 0.847 28 S CB 2.005 64.993 63.200 -0.353 0.000 1.169 28 S HN 0.820 nan 8.310 nan 0.000 0.501 29 A N 0.258 122.748 122.820 -0.550 0.000 2.549 29 A HA 0.685 5.005 4.320 0.000 0.000 0.297 29 A C 0.782 177.962 177.584 -0.672 0.000 1.061 29 A CA -0.154 51.425 52.037 -0.763 0.000 0.690 29 A CB 0.778 18.803 19.000 -1.625 0.000 1.287 29 A HN 1.483 nan 8.150 nan 0.000 0.402 30 T N -1.456 112.826 114.554 -0.454 0.000 2.881 30 T HA -0.147 4.203 4.350 0.000 0.000 0.270 30 T C 1.249 175.868 174.700 -0.135 0.000 1.068 30 T CA 1.937 63.911 62.100 -0.210 0.000 1.131 30 T CB -0.437 68.401 68.868 -0.051 0.000 0.871 30 T HN 0.965 nan 8.240 nan 0.000 0.479 31 W N 0.529 121.823 121.300 -0.011 0.000 3.256 31 W HA 0.445 5.105 4.660 0.000 0.000 0.269 31 W C 0.534 177.051 176.519 -0.003 0.000 1.310 31 W CA -1.172 56.169 57.345 -0.006 0.000 1.673 31 W CB -1.101 28.355 29.460 -0.007 0.000 1.115 31 W HN 0.248 nan 8.180 nan 0.000 0.686 32 C N 3.760 122.914 119.300 -0.243 0.000 2.281 32 C HA 0.582 5.042 4.460 0.000 0.000 0.336 32 C C 2.125 177.091 174.990 -0.039 0.000 1.217 32 C CA 0.494 59.423 59.018 -0.147 0.000 1.730 32 C CB -0.044 27.379 27.740 -0.527 0.000 2.338 32 C HN 0.479 nan 8.230 nan 0.000 0.521 33 G N 6.764 115.599 108.800 0.059 0.000 2.480 33 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 33 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 33 G C -0.599 174.322 174.900 0.034 0.000 1.200 33 G CA 1.212 46.341 45.100 0.048 0.000 0.782 33 G HN 0.643 nan 8.290 nan 0.000 0.554 34 P HA -0.069 nan 4.420 nan 0.000 0.216 34 P C 1.956 179.284 177.300 0.046 0.000 1.153 34 P CA 1.206 64.340 63.100 0.055 0.000 0.858 34 P CB -0.212 31.531 31.700 0.072 0.000 0.789 35 C N -0.397 118.893 119.300 -0.017 0.000 2.413 35 C HA -0.126 4.334 4.460 0.000 0.000 0.276 35 C C 2.503 177.483 174.990 -0.017 0.000 1.248 35 C CA 0.847 59.831 59.018 -0.057 0.000 1.742 35 C CB -1.450 26.175 27.740 -0.192 0.000 2.017 35 C HN 0.294 nan 8.230 nan 0.000 0.481 36 K N 0.148 120.535 120.400 -0.021 0.000 2.097 36 K HA -0.158 4.162 4.320 0.000 0.000 0.206 36 K C 2.272 178.898 176.600 0.044 0.000 1.049 36 K CA 1.168 57.457 56.287 0.003 0.000 0.933 36 K CB -0.325 32.175 32.500 0.001 0.000 0.717 36 K HN 0.435 nan 8.250 nan 0.000 0.442 37 M N 1.030 120.663 119.600 0.054 0.000 2.080 37 M HA -0.172 4.308 4.480 0.000 0.000 0.260 37 M C 1.967 178.336 176.300 0.115 0.000 1.068 37 M CA 1.743 57.086 55.300 0.071 0.000 1.109 37 M CB -0.248 32.389 32.600 0.061 0.000 1.342 37 M HN 0.202 nan 8.290 nan 0.000 0.405 38 I N -0.261 120.402 120.570 0.156 0.000 3.226 38 I HA -0.182 3.988 4.170 0.000 0.000 0.277 38 I C 2.181 178.488 176.117 0.318 0.000 1.243 38 I CA 0.367 61.825 61.300 0.263 0.000 1.459 38 I CB -0.248 37.948 38.000 0.327 0.000 1.093 38 I HN 0.334 nan 8.210 nan 0.000 0.453 39 K N 1.680 122.206 120.400 0.210 0.000 2.044 39 K HA -0.178 4.143 4.320 0.000 0.000 0.210 39 K C -0.809 175.953 176.600 0.269 0.000 1.049 39 K CA 2.032 58.446 56.287 0.210 0.000 0.927 39 K CB -0.853 31.705 32.500 0.097 0.000 0.713 39 K HN 0.252 nan 8.250 nan 0.000 0.443 40 P HA -0.127 nan 4.420 nan 0.000 0.219 40 P C 1.076 178.554 177.300 0.296 0.000 1.150 40 P CA 0.919 64.147 63.100 0.213 0.000 0.814 40 P CB -0.099 31.689 31.700 0.146 0.000 0.787 41 F N -0.364 119.687 119.950 0.169 0.000 2.146 41 F HA -0.114 4.414 4.527 0.000 0.000 0.298 41 F C 2.134 178.054 175.800 0.199 0.000 1.096 41 F CA 0.984 59.080 58.000 0.160 0.000 1.275 41 F CB -0.981 38.109 39.000 0.151 0.000 1.008 41 F HN -0.237 nan 8.300 nan 0.000 0.480 42 F N 0.458 120.479 119.950 0.117 0.000 2.126 42 F HA -0.265 4.262 4.527 0.000 0.000 0.299 42 F C 2.928 178.654 175.800 -0.123 0.000 1.096 42 F CA 2.362 60.386 58.000 0.041 0.000 1.255 42 F CB -0.957 38.183 39.000 0.234 0.000 0.997 42 F HN 0.172 nan 8.300 nan 0.000 0.479 43 H N -0.745 118.308 119.070 -0.029 0.000 2.321 43 H HA -0.122 4.434 4.556 0.000 0.000 0.300 43 H C 2.244 177.402 175.328 -0.284 0.000 1.087 43 H CA 1.788 57.736 56.048 -0.167 0.000 1.319 43 H CB -0.164 29.579 29.762 -0.033 0.000 1.379 43 H HN 0.265 nan 8.280 nan 0.000 0.501 44 S N 0.848 116.443 115.700 -0.176 0.000 2.370 44 S HA -0.123 4.347 4.470 0.000 0.000 0.226 44 S C 2.516 176.862 174.600 -0.423 0.000 1.033 44 S CA 1.143 59.200 58.200 -0.238 0.000 1.011 44 S CB -0.313 62.850 63.200 -0.062 0.000 0.852 44 S HN 0.335 nan 8.310 nan 0.000 0.457 45 L N 1.045 121.934 121.223 -0.557 0.000 2.079 45 L HA -0.125 4.215 4.340 0.000 0.000 0.210 45 L C 2.702 179.076 176.870 -0.827 0.000 1.081 45 L CA 1.216 55.757 54.840 -0.497 0.000 0.752 45 L CB -0.644 41.161 42.059 -0.425 0.000 0.896 45 L HN 0.329 nan 8.230 nan 0.000 0.433 46 S N -0.327 114.497 115.700 -1.460 0.000 2.383 46 S HA -0.211 4.259 4.470 0.000 0.000 0.229 46 S C 1.838 176.020 174.600 -0.698 0.000 1.030 46 S CA 1.476 58.730 58.200 -1.576 0.000 1.002 46 S CB -0.093 62.346 63.200 -1.267 0.000 0.829 46 S HN 0.456 nan 8.310 nan 0.000 0.467 47 E N 0.287 120.130 120.200 -0.595 0.000 2.152 47 E HA -0.106 4.244 4.350 0.000 0.000 0.192 47 E C 2.142 178.576 176.600 -0.277 0.000 0.983 47 E CA 0.843 57.019 56.400 -0.374 0.000 0.818 47 E CB -0.056 29.441 29.700 -0.337 0.000 0.758 47 E HN 0.502 nan 8.360 nan 0.000 0.467 48 K N 0.263 120.476 120.400 -0.311 0.000 2.044 48 K HA -0.072 4.248 4.320 0.000 0.000 0.204 48 K C 0.070 176.433 176.600 -0.396 0.000 1.049 48 K CA 0.807 56.877 56.287 -0.362 0.000 0.945 48 K CB 0.138 32.377 32.500 -0.434 0.000 0.724 48 K HN 0.007 nan 8.250 nan 0.000 0.440 49 Y N 1.230 121.479 120.300 -0.085 0.000 2.802 49 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 49 Y C 0.806 176.739 175.900 0.056 0.000 1.193 49 Y CA -0.431 57.693 58.100 0.040 0.000 1.427 49 Y CB 1.268 39.833 38.460 0.175 0.000 1.357 49 Y HN 0.040 nan 8.280 nan 0.000 0.501 50 S N 1.068 116.811 115.700 0.072 0.000 2.515 50 S HA -0.135 4.335 4.470 0.000 0.000 0.231 50 S C 1.755 176.406 174.600 0.085 0.000 0.987 50 S CA 0.842 59.070 58.200 0.047 0.000 0.936 50 S CB -0.117 63.077 63.200 -0.010 0.000 0.766 50 S HN 0.759 nan 8.310 nan 0.000 0.528 51 N N 0.967 119.737 118.700 0.115 0.000 2.398 51 N HA 0.015 4.755 4.740 0.000 0.000 0.188 51 N C 0.015 175.591 175.510 0.110 0.000 1.122 51 N CA 0.205 53.316 53.050 0.101 0.000 0.866 51 N CB 0.043 38.588 38.487 0.096 0.000 0.970 51 N HN 0.162 nan 8.380 nan 0.000 0.462 52 V N 1.635 121.647 119.914 0.163 0.000 2.680 52 V HA 0.376 4.496 4.120 0.000 0.000 0.309 52 V C -0.255 175.904 176.094 0.108 0.000 1.052 52 V CA -0.953 61.396 62.300 0.081 0.000 0.908 52 V CB 2.486 34.325 31.823 0.028 0.000 1.001 52 V HN 0.008 nan 8.190 nan 0.000 0.431 53 I N 3.907 124.460 120.570 -0.028 0.000 2.359 53 I HA 0.451 4.621 4.170 0.000 0.000 0.294 53 I C -0.777 175.274 176.117 -0.110 0.000 0.987 53 I CA -0.117 61.203 61.300 0.034 0.000 1.225 53 I CB 1.159 39.174 38.000 0.026 0.000 1.366 53 I HN 0.422 nan 8.210 nan 0.000 0.466 54 F N 6.615 126.528 119.950 -0.062 0.000 2.449 54 F HA 0.559 5.086 4.527 -0.000 0.000 0.342 54 F C 0.018 175.849 175.800 0.051 0.000 1.127 54 F CA -0.514 57.430 58.000 -0.093 0.000 0.975 54 F CB 1.377 40.121 39.000 -0.427 0.000 1.146 54 F HN 0.114 nan 8.300 nan 0.000 0.444 55 L N 2.506 123.895 121.223 0.276 0.000 2.354 55 L HA 0.625 4.965 4.340 0.000 0.000 0.269 55 L C -0.717 176.201 176.870 0.080 0.000 1.005 55 L CA -0.849 54.063 54.840 0.121 0.000 0.819 55 L CB 2.560 44.607 42.059 -0.021 0.000 1.311 55 L HN 0.539 nan 8.230 nan 0.000 0.423 56 E N 1.390 121.554 120.200 -0.059 0.000 2.234 56 E HA 0.616 4.966 4.350 0.000 0.000 0.266 56 E C -1.861 174.534 176.600 -0.341 0.000 0.877 56 E CA -0.628 55.639 56.400 -0.221 0.000 0.758 56 E CB 2.508 32.151 29.700 -0.095 0.000 1.170 56 E HN 0.316 nan 8.360 nan 0.000 0.415 57 V N 4.243 123.854 119.914 -0.505 0.000 2.444 57 V HA 0.211 4.331 4.120 0.000 0.000 0.294 57 V C -0.482 175.442 176.094 -0.283 0.000 1.022 57 V CA -0.887 61.138 62.300 -0.459 0.000 0.850 57 V CB 1.682 33.057 31.823 -0.747 0.000 0.992 57 V HN 0.741 nan 8.190 nan 0.000 0.426 58 D N 3.457 123.751 120.400 -0.177 0.000 2.316 58 D HA 0.155 4.795 4.640 0.000 0.000 0.245 58 D C 1.069 177.335 176.300 -0.058 0.000 1.171 58 D CA -0.235 53.688 54.000 -0.128 0.000 0.856 58 D CB 2.239 42.978 40.800 -0.102 0.000 1.090 58 D HN 0.458 nan 8.370 nan 0.000 0.476 59 V N 1.502 121.396 119.914 -0.034 0.000 2.970 59 V HA -0.077 4.043 4.120 0.000 0.000 0.260 59 V C 1.274 177.402 176.094 0.058 0.000 1.100 59 V CA 1.033 63.354 62.300 0.035 0.000 1.122 59 V CB -0.089 31.760 31.823 0.043 0.000 0.721 59 V HN 0.381 nan 8.190 nan 0.000 0.483 60 D N 0.800 121.240 120.400 0.066 0.000 2.183 60 D HA -0.087 4.553 4.640 0.000 0.000 0.205 60 D C 1.764 178.095 176.300 0.052 0.000 0.962 60 D CA 1.528 55.586 54.000 0.097 0.000 0.849 60 D CB -0.055 40.837 40.800 0.154 0.000 0.978 60 D HN 0.464 nan 8.370 nan 0.000 0.488 61 D N -0.181 120.233 120.400 0.024 0.000 2.117 61 D HA -0.065 4.575 4.640 0.000 0.000 0.198 61 D C 0.665 176.971 176.300 0.009 0.000 0.982 61 D CA 0.693 54.699 54.000 0.010 0.000 0.828 61 D CB 0.015 40.807 40.800 -0.012 0.000 0.967 61 D HN 0.133 nan 8.370 nan 0.000 0.464 62 C N 1.432 120.737 119.300 0.008 0.000 3.094 62 C HA 0.272 4.732 4.460 0.000 0.000 0.262 62 C C 1.606 176.617 174.990 0.036 0.000 1.459 62 C CA -0.817 58.209 59.018 0.014 0.000 1.570 62 C CB -0.749 26.984 27.740 -0.011 0.000 2.056 62 C HN 0.212 nan 8.230 nan 0.000 0.499 63 Q N 0.560 120.381 119.800 0.035 0.000 2.084 63 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 63 Q C 1.317 177.336 176.000 0.031 0.000 0.978 63 Q CA 1.716 57.540 55.803 0.036 0.000 0.844 63 Q CB 0.167 28.925 28.738 0.033 0.000 0.898 63 Q HN 0.619 nan 8.270 nan 0.000 0.426 64 D N -0.273 120.147 120.400 0.033 0.000 2.183 64 D HA -0.084 4.556 4.640 0.000 0.000 0.203 64 D C 1.955 178.287 176.300 0.054 0.000 0.969 64 D CA 0.657 54.679 54.000 0.036 0.000 0.842 64 D CB -0.071 40.750 40.800 0.034 0.000 0.957 64 D HN 0.043 nan 8.370 nan 0.000 0.484 65 V N 1.548 121.507 119.914 0.075 0.000 2.295 65 V HA -0.240 3.880 4.120 0.000 0.000 0.246 65 V C 2.554 178.725 176.094 0.129 0.000 1.049 65 V CA 1.868 64.247 62.300 0.132 0.000 1.024 65 V CB -0.807 31.090 31.823 0.123 0.000 0.648 65 V HN 0.186 nan 8.190 nan 0.000 0.447 66 A N -0.749 122.120 122.820 0.081 0.000 1.877 66 A HA -0.250 4.071 4.320 0.000 0.000 0.216 66 A C 2.567 180.075 177.584 -0.127 0.000 1.186 66 A CA 2.328 54.318 52.037 -0.078 0.000 0.620 66 A CB -0.883 18.094 19.000 -0.038 0.000 0.822 66 A HN 0.478 nan 8.150 nan 0.000 0.443 67 S N -0.413 115.263 115.700 -0.041 0.000 2.359 67 S HA -0.207 4.263 4.470 0.000 0.000 0.224 67 S C 1.859 176.444 174.600 -0.023 0.000 1.035 67 S CA 1.769 59.949 58.200 -0.034 0.000 1.018 67 S CB -0.398 62.798 63.200 -0.006 0.000 0.876 67 S HN 0.663 nan 8.310 nan 0.000 0.448 68 E N 0.386 120.594 120.200 0.012 0.000 2.274 68 E HA 0.011 4.361 4.350 0.000 0.000 0.194 68 E C 1.696 178.325 176.600 0.048 0.000 0.996 68 E CA 0.864 57.286 56.400 0.037 0.000 0.840 68 E CB -0.048 29.690 29.700 0.064 0.000 0.772 68 E HN 0.409 nan 8.360 nan 0.000 0.491 69 S N 0.432 116.148 115.700 0.027 0.000 2.603 69 S HA -0.021 4.449 4.470 0.000 0.000 0.220 69 S C 0.055 174.598 174.600 -0.095 0.000 0.967 69 S CA 0.133 58.339 58.200 0.010 0.000 0.920 69 S CB -0.015 63.168 63.200 -0.028 0.000 0.773 69 S HN 0.275 nan 8.310 nan 0.000 0.529 70 E N -0.369 119.775 120.200 -0.093 0.000 2.868 70 E HA -0.144 4.207 4.350 0.000 0.000 0.278 70 E C -0.566 175.947 176.600 -0.145 0.000 1.009 70 E CA 0.099 56.446 56.400 -0.087 0.000 0.856 70 E CB -2.222 27.453 29.700 -0.042 0.000 1.428 70 E HN 0.280 nan 8.360 nan 0.000 0.423 71 V N 1.362 121.123 119.914 -0.254 0.000 2.599 71 V HA -0.055 4.065 4.120 0.000 0.000 0.300 71 V C 1.521 177.526 176.094 -0.150 0.000 1.034 71 V CA 1.801 63.923 62.300 -0.296 0.000 1.115 71 V CB 0.935 32.454 31.823 -0.507 0.000 0.934 71 V HN 0.383 nan 8.190 nan 0.000 0.485 72 K N 1.751 122.089 120.400 -0.103 0.000 2.554 72 K HA 0.362 4.682 4.320 0.000 0.000 0.211 72 K C 0.243 176.835 176.600 -0.014 0.000 1.226 72 K CA -0.190 56.071 56.287 -0.043 0.000 1.025 72 K CB 1.009 33.493 32.500 -0.027 0.000 1.021 72 K HN 0.471 nan 8.250 nan 0.000 0.600 73 S N 0.634 116.318 115.700 -0.026 0.000 2.546 73 S HA 0.628 5.098 4.470 0.000 0.000 0.274 73 S C -1.836 172.756 174.600 -0.014 0.000 1.121 73 S CA -0.706 57.499 58.200 0.008 0.000 0.887 73 S CB 1.498 64.712 63.200 0.024 0.000 1.094 73 S HN 0.279 nan 8.310 nan 0.000 0.474 74 M N 5.599 125.211 119.600 0.020 0.000 2.167 74 M HA 0.573 5.054 4.480 0.000 0.000 0.333 74 M C -2.426 173.850 176.300 -0.041 0.000 1.030 74 M CA -1.845 53.427 55.300 -0.046 0.000 0.963 74 M CB 1.755 34.322 32.600 -0.055 0.000 1.589 74 M HN 0.422 nan 8.290 nan 0.000 0.431 75 P HA 0.419 nan 4.420 nan 0.000 0.278 75 P C -1.205 175.935 177.300 -0.266 0.000 1.266 75 P CA -0.453 62.486 63.100 -0.267 0.000 0.807 75 P CB 0.922 32.371 31.700 -0.418 0.000 1.094 76 T N 0.856 115.180 114.554 -0.383 0.000 2.824 76 T HA 0.529 4.879 4.350 0.000 0.000 0.282 76 T C -0.689 173.673 174.700 -0.564 0.000 0.993 76 T CA -0.050 61.854 62.100 -0.327 0.000 0.967 76 T CB 0.308 69.058 68.868 -0.197 0.000 0.960 76 T HN 0.112 nan 8.240 nan 0.000 0.441 77 F N 2.376 122.102 119.950 -0.374 0.000 2.411 77 F HA 0.460 4.987 4.527 -0.000 0.000 0.352 77 F C 0.822 176.440 175.800 -0.303 0.000 1.123 77 F CA -0.865 56.869 58.000 -0.442 0.000 1.044 77 F CB 1.327 39.906 39.000 -0.702 0.000 1.135 77 F HN 0.300 nan 8.300 nan 0.000 0.461 78 Q N 3.019 122.768 119.800 -0.086 0.000 2.306 78 Q HA 0.596 4.936 4.340 0.000 0.000 0.265 78 Q C -1.540 174.231 176.000 -0.381 0.000 1.022 78 Q CA -0.891 54.874 55.803 -0.063 0.000 0.853 78 Q CB 2.660 31.505 28.738 0.178 0.000 1.327 78 Q HN 0.481 nan 8.270 nan 0.000 0.449 79 F N 1.454 121.264 119.950 -0.234 0.000 2.507 79 F HA 0.550 5.077 4.527 -0.000 0.000 0.325 79 F C -0.729 174.830 175.800 -0.402 0.000 1.116 79 F CA -0.601 57.307 58.000 -0.153 0.000 0.930 79 F CB 1.097 40.052 39.000 -0.074 0.000 1.146 79 F HN 0.384 nan 8.300 nan 0.000 0.447 80 F N 2.060 122.105 119.950 0.157 0.000 2.576 80 F HA 0.606 5.133 4.527 0.000 0.000 0.313 80 F C -0.324 175.514 175.800 0.064 0.000 1.078 80 F CA -1.035 57.021 58.000 0.094 0.000 0.921 80 F CB 2.189 41.218 39.000 0.049 0.000 1.232 80 F HN 0.138 nan 8.300 nan 0.000 0.459 81 K N 1.802 122.331 120.400 0.216 0.000 2.443 81 K HA 0.311 4.631 4.320 0.000 0.000 0.252 81 K C -0.662 176.005 176.600 0.112 0.000 0.933 81 K CA -0.947 55.419 56.287 0.133 0.000 0.792 81 K CB 2.163 34.712 32.500 0.082 0.000 1.185 81 K HN 0.582 nan 8.250 nan 0.000 0.425 82 K N 0.862 121.307 120.400 0.076 0.000 3.177 82 K HA -0.290 4.030 4.320 0.000 0.000 0.266 82 K C 0.659 177.286 176.600 0.045 0.000 0.937 82 K CA 0.796 57.109 56.287 0.044 0.000 0.702 82 K CB -1.553 30.967 32.500 0.032 0.000 1.365 82 K HN 1.205 nan 8.250 nan 0.000 0.466 83 G N -0.725 108.109 108.800 0.056 0.000 2.184 83 G HA2 -0.320 3.640 3.960 0.000 0.000 0.264 83 G HA3 -0.320 3.640 3.960 0.000 0.000 0.264 83 G C -0.188 174.826 174.900 0.190 0.000 0.975 83 G CA 0.505 45.622 45.100 0.028 0.000 0.642 83 G HN 0.325 nan 8.290 nan 0.000 0.536 84 Q N 0.232 120.171 119.800 0.233 0.000 2.271 84 Q HA 0.446 4.786 4.340 0.000 0.000 0.258 84 Q C 0.124 176.243 176.000 0.198 0.000 0.936 84 Q CA -0.621 55.305 55.803 0.205 0.000 0.909 84 Q CB 1.667 30.464 28.738 0.097 0.000 1.253 84 Q HN 0.467 nan 8.270 nan 0.000 0.440 85 K N 1.936 122.376 120.400 0.067 0.000 2.382 85 K HA 0.083 4.404 4.320 0.000 0.000 0.286 85 K C 0.805 177.318 176.600 -0.145 0.000 1.062 85 K CA -0.013 56.073 56.287 -0.334 0.000 1.000 85 K CB 0.256 32.562 32.500 -0.324 0.000 0.954 85 K HN 0.524 nan 8.250 nan 0.000 0.470 86 V N 1.062 120.900 119.914 -0.127 0.000 3.660 86 V HA 0.428 4.548 4.120 0.000 0.000 0.276 86 V C 0.529 176.602 176.094 -0.034 0.000 1.317 86 V CA 0.492 62.767 62.300 -0.042 0.000 1.097 86 V CB 0.035 31.855 31.823 -0.004 0.000 0.863 86 V HN 0.728 nan 8.190 nan 0.000 0.438 87 G N -0.433 108.363 108.800 -0.007 0.000 2.523 87 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 87 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 87 G C -1.801 173.230 174.900 0.219 0.000 1.450 87 G CA -0.150 44.977 45.100 0.045 0.000 0.790 87 G HN 0.400 nan 8.290 nan 0.000 0.496 88 E N -1.035 119.320 120.200 0.260 0.000 2.431 88 E HA 0.560 4.910 4.350 0.000 0.000 0.287 88 E C -1.780 175.031 176.600 0.352 0.000 1.032 88 E CA -0.881 55.690 56.400 0.285 0.000 0.839 88 E CB 1.840 31.610 29.700 0.116 0.000 1.218 88 E HN 1.085 nan 8.360 nan 0.000 0.424 89 F N -0.092 120.028 119.950 0.284 0.000 2.741 89 F HA 0.799 5.326 4.527 0.000 0.000 0.313 89 F C -1.393 174.557 175.800 0.250 0.000 1.153 89 F CA -0.714 57.414 58.000 0.214 0.000 0.931 89 F CB 1.545 40.653 39.000 0.181 0.000 1.335 89 F HN 0.204 nan 8.300 nan 0.000 0.460 90 S N 0.002 115.944 115.700 0.403 0.000 2.600 90 S HA 0.898 5.368 4.470 0.000 0.000 0.300 90 S C -0.287 174.568 174.600 0.424 0.000 1.087 90 S CA -0.172 58.183 58.200 0.259 0.000 0.965 90 S CB 1.436 64.721 63.200 0.141 0.000 1.089 90 S HN 1.858 nan 8.310 nan 0.000 0.496 91 G N 0.519 109.503 108.800 0.306 0.000 2.663 91 G HA2 0.273 4.233 3.960 0.000 0.000 0.686 91 G HA3 0.273 4.233 3.960 0.000 0.000 0.686 91 G C -0.344 174.823 174.900 0.446 0.000 1.246 91 G CA -0.495 44.786 45.100 0.303 0.000 0.795 91 G HN 1.219 nan 8.290 nan 0.000 0.627 92 A N 1.056 124.066 122.820 0.317 0.000 3.078 92 A HA 0.553 4.873 4.320 0.000 0.000 0.279 92 A C 0.604 178.332 177.584 0.241 0.000 1.594 92 A CA 0.071 52.307 52.037 0.332 0.000 1.301 92 A CB -0.276 18.851 19.000 0.212 0.000 1.162 92 A HN 0.991 nan 8.150 nan 0.000 0.585 93 N N 1.488 120.351 118.700 0.271 0.000 2.546 93 N HA 0.149 4.889 4.740 0.000 0.000 0.238 93 N C 0.781 176.339 175.510 0.080 0.000 0.984 93 N CA -0.322 52.795 53.050 0.111 0.000 0.935 93 N CB 0.765 39.274 38.487 0.036 0.000 1.122 93 N HN 0.460 nan 8.380 nan 0.000 0.510 94 K N 2.312 122.714 120.400 0.003 0.000 2.032 94 K HA -0.180 4.140 4.320 0.000 0.000 0.209 94 K C 0.776 177.414 176.600 0.064 0.000 1.048 94 K CA 1.549 57.801 56.287 -0.057 0.000 0.927 94 K CB 0.225 32.375 32.500 -0.583 0.000 0.712 94 K HN 0.464 nan 8.250 nan 0.000 0.441 95 E N 0.959 121.141 120.200 -0.029 0.000 2.106 95 E HA -0.127 4.223 4.350 0.000 0.000 0.192 95 E C 1.894 178.473 176.600 -0.036 0.000 0.984 95 E CA 1.110 57.508 56.400 -0.003 0.000 0.806 95 E CB 0.006 29.684 29.700 -0.038 0.000 0.750 95 E HN 0.204 nan 8.360 nan 0.000 0.458 96 K N 0.194 120.514 120.400 -0.134 0.000 2.097 96 K HA -0.130 4.190 4.320 0.000 0.000 0.205 96 K C 1.994 178.411 176.600 -0.305 0.000 1.050 96 K CA 0.715 56.797 56.287 -0.342 0.000 0.938 96 K CB -0.097 32.020 32.500 -0.638 0.000 0.718 96 K HN 0.080 nan 8.250 nan 0.000 0.442 97 L N 1.812 123.027 121.223 -0.012 0.000 1.989 97 L HA -0.180 4.160 4.340 0.000 0.000 0.211 97 L C 2.111 179.091 176.870 0.182 0.000 1.071 97 L CA 2.004 56.996 54.840 0.252 0.000 0.749 97 L CB -0.564 41.607 42.059 0.187 0.000 0.890 97 L HN 0.266 nan 8.230 nan 0.000 0.431 98 E N -0.967 119.342 120.200 0.181 0.000 2.107 98 E HA -0.154 4.196 4.350 0.000 0.000 0.191 98 E C 2.099 178.709 176.600 0.017 0.000 0.982 98 E CA 0.878 57.346 56.400 0.114 0.000 0.809 98 E CB -0.142 29.713 29.700 0.258 0.000 0.756 98 E HN 0.626 nan 8.360 nan 0.000 0.459 99 A N 0.222 123.039 122.820 -0.005 0.000 1.902 99 A HA -0.177 4.143 4.320 0.000 0.000 0.217 99 A C 2.351 179.865 177.584 -0.118 0.000 1.181 99 A CA 2.029 54.030 52.037 -0.059 0.000 0.623 99 A CB -0.914 18.036 19.000 -0.084 0.000 0.818 99 A HN 0.306 nan 8.150 nan 0.000 0.443 100 T N 0.325 114.782 114.554 -0.160 0.000 2.777 100 T HA -0.070 4.280 4.350 0.000 0.000 0.266 100 T C 1.782 176.287 174.700 -0.324 0.000 1.040 100 T CA 1.394 63.316 62.100 -0.297 0.000 1.141 100 T CB -0.432 68.198 68.868 -0.397 0.000 0.868 100 T HN 0.421 nan 8.240 nan 0.000 0.444 101 I N 1.801 122.272 120.570 -0.165 0.000 2.151 101 I HA -0.224 3.947 4.170 0.000 0.000 0.243 101 I C 2.361 178.366 176.117 -0.187 0.000 1.080 101 I CA 1.191 62.390 61.300 -0.168 0.000 1.339 101 I CB -0.356 37.459 38.000 -0.309 0.000 1.039 101 I HN 0.248 nan 8.210 nan 0.000 0.409 102 N N 0.423 119.033 118.700 -0.150 0.000 2.494 102 N HA -0.105 4.636 4.740 0.000 0.000 0.182 102 N C 1.448 176.920 175.510 -0.064 0.000 1.076 102 N CA 0.767 53.776 53.050 -0.068 0.000 0.908 102 N CB 0.092 38.578 38.487 -0.003 0.000 0.967 102 N HN 0.543 nan 8.380 nan 0.000 0.449 103 E N 0.162 120.298 120.200 -0.107 0.000 2.170 103 E HA 0.076 4.426 4.350 0.000 0.000 0.191 103 E C 1.358 177.898 176.600 -0.099 0.000 0.981 103 E CA 0.521 56.859 56.400 -0.103 0.000 0.830 103 E CB 0.332 29.951 29.700 -0.136 0.000 0.775 103 E HN 0.269 nan 8.360 nan 0.000 0.470 104 L N 0.380 121.529 121.223 -0.123 0.000 2.731 104 L HA 0.205 4.545 4.340 0.000 0.000 0.240 104 L C 0.902 177.749 176.870 -0.038 0.000 1.120 104 L CA -0.316 54.468 54.840 -0.093 0.000 0.913 104 L CB 0.860 42.829 42.059 -0.150 0.000 1.213 104 L HN -0.031 nan 8.230 nan 0.000 0.515 105 V N 0.000 119.894 119.914 -0.033 0.000 2.409 105 V HA 0.000 4.120 4.120 0.000 0.000 0.244 105 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 105 V CB 0.000 31.828 31.823 0.008 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556