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 1fmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTYNLEKRPT TIVLINDTPL NVLLDTGADT SVLTTAHYNR LKYRGRKYQG DATA SEQUENCE TGIGGVGGNV ETFSTPVTIK KKGRHIKTRM LVADIPVTIL GRDILQDLGA DATA SEQUENCE KLVL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.010 176.094 -0.140 0.000 1.182 1 V CA 0.000 62.229 62.300 -0.119 0.000 1.235 1 V CB 0.000 31.690 31.823 -0.222 0.000 1.184 2 T N 2.445 116.867 114.554 -0.219 0.000 2.807 2 T HA 0.751 5.129 4.350 0.046 0.000 0.279 2 T C -1.368 173.158 174.700 -0.290 0.000 0.993 2 T CA -0.087 61.927 62.100 -0.143 0.000 0.970 2 T CB 1.064 69.891 68.868 -0.068 0.000 0.950 2 T HN 0.649 nan 8.240 nan 0.000 0.441 3 Y N 3.180 123.481 120.300 0.002 0.000 2.328 3 Y HA 0.276 4.827 4.550 0.002 0.000 0.337 3 Y C 1.350 177.252 175.900 0.002 0.000 0.966 3 Y CA -1.172 56.930 58.100 0.002 0.000 1.136 3 Y CB 0.967 39.428 38.460 0.002 0.000 1.170 3 Y HN 0.635 nan 8.280 nan 0.000 0.470 4 N N 3.169 121.936 118.700 0.111 0.000 2.336 4 N HA -0.004 4.764 4.740 0.046 0.000 0.189 4 N C 0.198 175.750 175.510 0.070 0.000 1.113 4 N CA 0.322 53.412 53.050 0.068 0.000 0.858 4 N CB -0.127 38.378 38.487 0.030 0.000 0.970 4 N HN 0.871 nan 8.380 nan 0.000 0.471 5 L N -1.532 119.751 121.223 0.101 0.000 4.696 5 L HA -0.280 4.087 4.340 0.046 0.000 0.425 5 L C 0.927 177.826 176.870 0.048 0.000 1.115 5 L CA 0.938 55.820 54.840 0.070 0.000 0.996 5 L CB -2.133 39.954 42.059 0.047 0.000 2.077 5 L HN 0.194 nan 8.230 nan 0.000 0.792 6 E N 0.306 120.535 120.200 0.048 0.000 2.204 6 E HA -0.017 4.361 4.350 0.046 0.000 0.194 6 E C 0.833 177.455 176.600 0.036 0.000 0.989 6 E CA 1.084 57.505 56.400 0.034 0.000 0.824 6 E CB 0.219 29.937 29.700 0.029 0.000 0.756 6 E HN 0.444 nan 8.360 nan 0.000 0.477 7 K N 0.022 120.453 120.400 0.052 0.000 2.395 7 K HA 0.406 4.754 4.320 0.046 0.000 0.245 7 K C -0.580 176.049 176.600 0.050 0.000 1.017 7 K CA -0.851 55.465 56.287 0.048 0.000 0.852 7 K CB 1.801 34.333 32.500 0.053 0.000 1.311 7 K HN -0.139 nan 8.250 nan 0.000 0.452 8 R N 1.853 122.370 120.500 0.030 0.000 2.623 8 R HA 0.083 4.451 4.340 0.046 0.000 0.271 8 R C -2.099 174.204 176.300 0.004 0.000 1.043 8 R CA -1.268 54.836 56.100 0.006 0.000 1.083 8 R CB -0.092 30.206 30.300 -0.004 0.000 0.974 8 R HN 0.280 nan 8.270 nan 0.000 0.436 9 P HA 0.045 nan 4.420 nan 0.000 0.274 9 P C -0.803 176.333 177.300 -0.273 0.000 1.470 9 P CA -0.218 62.724 63.100 -0.262 0.000 1.001 9 P CB 0.764 32.175 31.700 -0.482 0.000 1.332 10 T N -0.060 114.445 114.554 -0.081 0.000 2.912 10 T HA 0.728 5.105 4.350 0.046 0.000 0.288 10 T C -0.423 174.309 174.700 0.054 0.000 1.030 10 T CA -0.712 61.370 62.100 -0.029 0.000 1.020 10 T CB 2.043 70.922 68.868 0.018 0.000 1.056 10 T HN 0.247 nan 8.240 nan 0.000 0.480 11 T N 0.664 115.236 114.554 0.031 0.000 2.821 11 T HA 0.577 4.955 4.350 0.046 0.000 0.306 11 T C -1.332 173.391 174.700 0.038 0.000 1.313 11 T CA -0.812 61.333 62.100 0.075 0.000 1.012 11 T CB 1.113 70.044 68.868 0.105 0.000 1.298 11 T HN 0.693 nan 8.240 nan 0.000 0.502 12 I N 3.335 123.927 120.570 0.037 0.000 2.342 12 I HA 0.541 4.739 4.170 0.046 0.000 0.291 12 I C 0.084 176.205 176.117 0.008 0.000 1.010 12 I CA -0.677 60.631 61.300 0.013 0.000 1.308 12 I CB 1.376 39.382 38.000 0.009 0.000 1.400 12 I HN 0.425 nan 8.210 nan 0.000 0.488 13 V N 4.862 124.772 119.914 -0.007 0.000 3.001 13 V HA 0.597 4.745 4.120 0.046 0.000 0.314 13 V C -0.666 175.414 176.094 -0.024 0.000 1.099 13 V CA -0.990 61.304 62.300 -0.011 0.000 0.989 13 V CB 2.075 33.892 31.823 -0.011 0.000 1.040 13 V HN 0.502 nan 8.190 nan 0.000 0.434 14 L N 3.380 124.588 121.223 -0.025 0.000 2.264 14 L HA 0.587 4.955 4.340 0.046 0.000 0.289 14 L C -0.546 176.305 176.870 -0.033 0.000 1.044 14 L CA -0.236 54.587 54.840 -0.028 0.000 0.807 14 L CB 1.321 43.369 42.059 -0.018 0.000 1.192 14 L HN 0.549 nan 8.230 nan 0.000 0.425 15 I N 4.131 124.685 120.570 -0.028 0.000 2.362 15 I HA 0.260 4.457 4.170 0.046 0.000 0.289 15 I C -0.193 175.930 176.117 0.010 0.000 0.994 15 I CA -0.697 60.596 61.300 -0.012 0.000 1.158 15 I CB 1.413 39.412 38.000 -0.001 0.000 1.315 15 I HN 0.622 nan 8.210 nan 0.000 0.451 16 N N 4.600 123.320 118.700 0.034 0.000 2.705 16 N HA -0.234 4.534 4.740 0.046 0.000 0.255 16 N C -0.192 175.390 175.510 0.121 0.000 1.008 16 N CA 1.052 54.164 53.050 0.104 0.000 0.742 16 N CB -1.034 37.530 38.487 0.128 0.000 0.906 16 N HN 0.725 nan 8.380 nan 0.000 0.541 17 D N -2.931 117.517 120.400 0.081 0.000 3.012 17 D HA -0.163 4.504 4.640 0.046 0.000 0.222 17 D C -0.789 175.511 176.300 0.000 0.000 1.167 17 D CA 1.895 55.933 54.000 0.064 0.000 0.854 17 D CB -1.130 39.751 40.800 0.135 0.000 1.107 17 D HN 0.534 nan 8.370 nan 0.000 0.421 18 T N 0.812 115.350 114.554 -0.026 0.000 2.809 18 T HA 0.475 4.853 4.350 0.046 0.000 0.284 18 T C -2.612 172.048 174.700 -0.068 0.000 0.992 18 T CA -1.309 60.753 62.100 -0.062 0.000 0.957 18 T CB 2.738 71.555 68.868 -0.084 0.000 0.942 18 T HN -0.149 nan 8.240 nan 0.000 0.439 19 P HA 0.335 nan 4.420 nan 0.000 0.271 19 P C -0.977 176.260 177.300 -0.105 0.000 1.233 19 P CA -0.237 62.825 63.100 -0.063 0.000 0.764 19 P CB 0.624 32.299 31.700 -0.042 0.000 0.825 20 L N 3.064 124.222 121.223 -0.109 0.000 2.388 20 L HA 0.421 4.788 4.340 0.046 0.000 0.264 20 L C 0.301 177.123 176.870 -0.079 0.000 0.998 20 L CA -0.993 53.739 54.840 -0.180 0.000 0.817 20 L CB 2.423 44.331 42.059 -0.252 0.000 1.338 20 L HN 0.217 nan 8.230 nan 0.000 0.414 21 N N 1.289 119.966 118.700 -0.038 0.000 2.444 21 N HA 0.496 5.264 4.740 0.046 0.000 0.271 21 N C -0.984 174.561 175.510 0.057 0.000 1.069 21 N CA -0.325 52.738 53.050 0.020 0.000 0.965 21 N CB 1.264 39.775 38.487 0.041 0.000 1.092 21 N HN 0.378 nan 8.380 nan 0.000 0.476 22 V N 1.316 121.249 119.914 0.032 0.000 2.914 22 V HA 0.661 4.808 4.120 0.046 0.000 0.314 22 V C -0.676 175.414 176.094 -0.007 0.000 1.084 22 V CA -1.196 61.122 62.300 0.030 0.000 0.963 22 V CB 1.603 33.435 31.823 0.016 0.000 1.025 22 V HN 0.495 nan 8.190 nan 0.000 0.432 23 L N 3.751 124.963 121.223 -0.018 0.000 2.292 23 L HA 0.583 4.951 4.340 0.046 0.000 0.284 23 L C -0.477 176.346 176.870 -0.080 0.000 1.065 23 L CA -0.196 54.612 54.840 -0.053 0.000 0.806 23 L CB 0.903 42.938 42.059 -0.039 0.000 1.175 23 L HN 0.726 nan 8.230 nan 0.000 0.431 24 L N 5.005 126.145 121.223 -0.138 0.000 2.268 24 L HA 0.367 4.734 4.340 0.046 0.000 0.289 24 L C -0.664 176.134 176.870 -0.120 0.000 1.064 24 L CA -0.265 54.486 54.840 -0.149 0.000 0.824 24 L CB 0.683 42.583 42.059 -0.265 0.000 1.202 24 L HN 0.586 nan 8.230 nan 0.000 0.433 25 D N 1.702 122.056 120.400 -0.078 0.000 2.454 25 D HA 0.122 4.789 4.640 0.046 0.000 0.247 25 D C 1.192 177.466 176.300 -0.043 0.000 1.129 25 D CA -0.392 53.573 54.000 -0.058 0.000 0.877 25 D CB 1.553 42.325 40.800 -0.046 0.000 1.082 25 D HN 0.562 nan 8.370 nan 0.000 0.537 26 T N -0.143 114.387 114.554 -0.041 0.000 3.007 26 T HA 0.017 4.394 4.350 0.046 0.000 0.270 26 T C 1.656 176.343 174.700 -0.022 0.000 1.107 26 T CA 0.647 62.730 62.100 -0.027 0.000 1.118 26 T CB 0.035 68.890 68.868 -0.021 0.000 0.889 26 T HN 0.310 nan 8.240 nan 0.000 0.506 27 G N 0.552 109.338 108.800 -0.023 0.000 3.088 27 G HA2 0.517 4.504 3.960 0.046 0.000 0.212 27 G HA3 0.517 4.504 3.960 0.046 0.000 0.212 27 G C 0.345 175.233 174.900 -0.020 0.000 1.173 27 G CA -0.018 45.071 45.100 -0.019 0.000 0.779 27 G HN 0.807 nan 8.290 nan 0.000 0.540 28 A N 0.304 123.110 122.820 -0.023 0.000 2.287 28 A HA 0.538 4.885 4.320 0.046 0.000 0.317 28 A C 0.548 178.120 177.584 -0.020 0.000 1.220 28 A CA -0.523 51.501 52.037 -0.023 0.000 0.835 28 A CB 0.939 19.923 19.000 -0.027 0.000 1.180 28 A HN 0.035 nan 8.150 nan 0.000 0.500 29 D N 0.774 121.164 120.400 -0.018 0.000 2.264 29 D HA 0.007 4.675 4.640 0.046 0.000 0.208 29 D C 0.719 177.010 176.300 -0.015 0.000 0.966 29 D CA 1.923 55.914 54.000 -0.015 0.000 0.864 29 D CB 0.371 41.163 40.800 -0.013 0.000 0.933 29 D HN 0.531 nan 8.370 nan 0.000 0.499 30 T N -1.364 113.179 114.554 -0.018 0.000 2.864 30 T HA 0.394 4.771 4.350 0.046 0.000 0.299 30 T C -1.026 173.661 174.700 -0.022 0.000 1.166 30 T CA -0.595 61.494 62.100 -0.018 0.000 1.007 30 T CB 1.606 70.463 68.868 -0.018 0.000 1.219 30 T HN -0.275 nan 8.240 nan 0.000 0.506 31 S N 1.054 116.743 115.700 -0.019 0.000 2.554 31 S HA 0.726 5.224 4.470 0.046 0.000 0.278 31 S C -0.842 173.741 174.600 -0.028 0.000 1.242 31 S CA -0.584 57.605 58.200 -0.020 0.000 1.051 31 S CB 1.187 64.381 63.200 -0.011 0.000 0.986 31 S HN 0.572 nan 8.310 nan 0.000 0.502 32 V N 3.581 123.476 119.914 -0.032 0.000 2.623 32 V HA 0.416 4.563 4.120 0.046 0.000 0.304 32 V C -0.858 175.214 176.094 -0.037 0.000 1.054 32 V CA -0.779 61.489 62.300 -0.054 0.000 0.882 32 V CB 1.739 33.523 31.823 -0.065 0.000 1.002 32 V HN 0.684 nan 8.190 nan 0.000 0.424 33 L N 4.750 125.946 121.223 -0.045 0.000 2.307 33 L HA 0.701 5.069 4.340 0.046 0.000 0.282 33 L C 0.839 177.678 176.870 -0.050 0.000 1.051 33 L CA 0.495 55.341 54.840 0.011 0.000 0.804 33 L CB 1.867 43.953 42.059 0.045 0.000 1.197 33 L HN 0.943 nan 8.230 nan 0.000 0.431 34 T N 0.201 114.725 114.554 -0.051 0.000 2.898 34 T HA 0.118 4.496 4.350 0.046 0.000 0.301 34 T C 1.151 175.831 174.700 -0.033 0.000 1.049 34 T CA 0.099 62.130 62.100 -0.115 0.000 1.095 34 T CB 0.489 69.208 68.868 -0.248 0.000 0.976 34 T HN 0.722 nan 8.240 nan 0.000 0.539 35 T N 2.066 116.601 114.554 -0.032 0.000 2.803 35 T HA -0.058 4.320 4.350 0.046 0.000 0.269 35 T C 2.362 177.152 174.700 0.150 0.000 1.052 35 T CA 1.331 63.475 62.100 0.073 0.000 1.136 35 T CB -0.711 68.190 68.868 0.054 0.000 0.864 35 T HN 0.832 nan 8.240 nan 0.000 0.467 36 A N 1.005 123.863 122.820 0.063 0.000 1.902 36 A HA -0.151 4.197 4.320 0.046 0.000 0.217 36 A C 1.957 179.646 177.584 0.175 0.000 1.181 36 A CA 1.531 53.614 52.037 0.078 0.000 0.623 36 A CB -0.850 18.157 19.000 0.011 0.000 0.818 36 A HN 0.682 nan 8.150 nan 0.000 0.443 37 H N -3.367 115.740 119.070 0.061 0.000 2.389 37 H HA -0.140 4.443 4.556 0.044 0.000 0.299 37 H C 2.027 177.399 175.328 0.073 0.000 1.081 37 H CA 1.472 57.550 56.048 0.050 0.000 1.345 37 H CB -0.140 29.646 29.762 0.039 0.000 1.393 37 H HN 0.687 nan 8.280 nan 0.000 0.520 38 Y N 2.063 122.447 120.300 0.140 0.000 2.181 38 Y HA -0.226 4.351 4.550 0.045 0.000 0.288 38 Y C 1.678 177.638 175.900 0.100 0.000 1.146 38 Y CA 1.698 59.864 58.100 0.110 0.000 1.164 38 Y CB -0.400 38.128 38.460 0.113 0.000 0.982 38 Y HN 0.151 nan 8.280 nan 0.000 0.515 39 N N -0.418 118.325 118.700 0.071 0.000 2.453 39 N HA -0.079 4.688 4.740 0.046 0.000 0.183 39 N C 1.460 176.932 175.510 -0.062 0.000 1.041 39 N CA 0.454 53.493 53.050 -0.019 0.000 0.900 39 N CB -0.070 38.469 38.487 0.086 0.000 0.961 39 N HN 0.324 nan 8.380 nan 0.000 0.443 40 R N 0.286 120.766 120.500 -0.033 0.000 2.312 40 R HA 0.227 4.595 4.340 0.046 0.000 0.205 40 R C -0.076 176.164 176.300 -0.101 0.000 0.904 40 R CA -0.199 55.871 56.100 -0.049 0.000 1.052 40 R CB 0.352 30.647 30.300 -0.008 0.000 1.014 40 R HN 0.114 nan 8.270 nan 0.000 0.503 41 L N 1.497 122.640 121.223 -0.133 0.000 2.485 41 L HA -0.024 4.344 4.340 0.046 0.000 0.275 41 L C 1.334 178.093 176.870 -0.184 0.000 1.207 41 L CA 0.337 55.094 54.840 -0.138 0.000 0.855 41 L CB 0.525 42.505 42.059 -0.131 0.000 1.114 41 L HN 0.067 nan 8.230 nan 0.000 0.485 42 K N 2.257 122.520 120.400 -0.229 0.000 2.148 42 K HA -0.058 4.289 4.320 0.046 0.000 0.204 42 K C -0.568 175.663 176.600 -0.616 0.000 1.050 42 K CA 1.278 57.297 56.287 -0.447 0.000 0.942 42 K CB 0.023 32.205 32.500 -0.531 0.000 0.724 42 K HN 0.334 nan 8.250 nan 0.000 0.446 43 Y N -0.339 119.928 120.300 -0.055 0.000 2.524 43 Y HA 0.432 5.009 4.550 0.045 0.000 0.347 43 Y C -0.347 175.516 175.900 -0.061 0.000 1.005 43 Y CA -1.107 56.966 58.100 -0.045 0.000 1.025 43 Y CB 1.877 40.328 38.460 -0.015 0.000 1.275 43 Y HN -0.264 nan 8.280 nan 0.000 0.460 44 R N 0.347 120.911 120.500 0.108 0.000 2.686 44 R HA 0.707 5.075 4.340 0.046 0.000 0.283 44 R C -0.072 176.295 176.300 0.111 0.000 0.978 44 R CA -0.839 55.290 56.100 0.048 0.000 0.897 44 R CB 2.347 32.575 30.300 -0.121 0.000 1.192 44 R HN 0.927 nan 8.270 nan 0.000 0.457 45 G N 0.362 109.256 108.800 0.156 0.000 2.583 45 G HA2 0.555 4.543 3.960 0.046 0.000 0.280 45 G HA3 0.555 4.543 3.960 0.046 0.000 0.280 45 G C -0.340 174.624 174.900 0.105 0.000 1.376 45 G CA -0.494 44.682 45.100 0.127 0.000 1.043 45 G HN 0.658 nan 8.290 nan 0.000 0.538 46 R N -0.461 120.046 120.500 0.012 0.000 2.801 46 R HA 0.499 4.866 4.340 0.046 0.000 0.273 46 R C 0.290 176.426 176.300 -0.274 0.000 1.080 46 R CA 0.299 56.286 56.100 -0.189 0.000 1.197 46 R CB -0.161 29.936 30.300 -0.339 0.000 1.109 46 R HN 0.665 nan 8.270 nan 0.000 0.535 47 K N 0.903 121.038 120.400 -0.443 0.000 2.307 47 K HA 0.435 4.783 4.320 0.046 0.000 0.263 47 K C -1.587 174.687 176.600 -0.542 0.000 0.973 47 K CA -0.418 55.628 56.287 -0.402 0.000 0.846 47 K CB 1.067 33.203 32.500 -0.607 0.000 1.100 47 K HN 0.624 nan 8.250 nan 0.000 0.438 48 Y N 2.000 122.335 120.300 0.059 0.000 2.341 48 Y HA 0.179 4.756 4.550 0.046 0.000 0.337 48 Y C 0.380 176.327 175.900 0.078 0.000 1.014 48 Y CA -0.759 57.370 58.100 0.047 0.000 1.111 48 Y CB 1.645 40.140 38.460 0.057 0.000 1.194 48 Y HN 0.543 nan 8.280 nan 0.000 0.462 49 Q N 1.736 121.636 119.800 0.167 0.000 2.361 49 Q HA 0.457 4.825 4.340 0.046 0.000 0.276 49 Q C 0.028 176.113 176.000 0.142 0.000 1.022 49 Q CA 0.410 56.290 55.803 0.128 0.000 0.898 49 Q CB 0.697 29.477 28.738 0.070 0.000 1.246 49 Q HN 0.906 nan 8.270 nan 0.000 0.410 50 G N 0.336 109.211 108.800 0.124 0.000 3.042 50 G HA2 0.494 4.481 3.960 0.046 0.000 0.278 50 G HA3 0.494 4.481 3.960 0.046 0.000 0.278 50 G C -0.755 174.176 174.900 0.051 0.000 1.371 50 G CA -0.215 44.934 45.100 0.082 0.000 1.009 50 G HN 0.706 nan 8.290 nan 0.000 0.523 51 T N -2.835 111.737 114.554 0.030 0.000 3.355 51 T HA 0.543 4.920 4.350 0.046 0.000 0.276 51 T C 0.970 175.675 174.700 0.008 0.000 1.003 51 T CA 0.696 62.807 62.100 0.019 0.000 0.943 51 T CB -0.213 68.663 68.868 0.013 0.000 1.158 51 T HN 2.292 nan 8.240 nan 0.000 0.513 52 G N 2.000 110.801 108.800 0.003 0.000 2.877 52 G HA2 -0.079 3.909 3.960 0.046 0.000 0.279 52 G HA3 -0.079 3.909 3.960 0.046 0.000 0.279 52 G C -0.419 174.472 174.900 -0.016 0.000 1.431 52 G CA -0.313 44.782 45.100 -0.009 0.000 0.883 52 G HN 1.306 nan 8.290 nan 0.000 0.547 53 I N -2.299 118.257 120.570 -0.023 0.000 2.892 53 I HA 0.913 5.110 4.170 0.046 0.000 0.306 53 I C 0.504 176.609 176.117 -0.020 0.000 1.078 53 I CA -0.835 60.450 61.300 -0.024 0.000 1.032 53 I CB 2.242 40.222 38.000 -0.034 0.000 1.229 53 I HN 1.201 nan 8.210 nan 0.000 0.435 54 G N 1.179 109.968 108.800 -0.018 0.000 2.452 54 G HA2 0.762 4.750 3.960 0.046 0.000 0.324 54 G HA3 0.762 4.750 3.960 0.046 0.000 0.324 54 G C -0.687 174.203 174.900 -0.017 0.000 1.214 54 G CA -0.523 44.568 45.100 -0.015 0.000 0.947 54 G HN 1.138 nan 8.290 nan 0.000 0.478 55 G N -0.904 107.887 108.800 -0.016 0.000 2.846 55 G HA2 0.507 4.494 3.960 0.046 0.000 0.299 55 G HA3 0.507 4.494 3.960 0.046 0.000 0.299 55 G C -1.101 173.791 174.900 -0.014 0.000 1.242 55 G CA -0.453 44.637 45.100 -0.017 0.000 0.800 55 G HN 0.844 nan 8.290 nan 0.000 0.538 56 V N 1.258 121.163 119.914 -0.014 0.000 2.521 56 V HA 0.461 4.609 4.120 0.046 0.000 0.286 56 V C 1.531 177.618 176.094 -0.012 0.000 1.034 56 V CA 2.082 64.375 62.300 -0.012 0.000 1.045 56 V CB 0.295 32.111 31.823 -0.012 0.000 0.974 56 V HN 2.156 nan 8.190 nan 0.000 0.480 57 G N 3.253 112.047 108.800 -0.010 0.000 2.313 57 G HA2 0.165 4.153 3.960 0.046 0.000 0.215 57 G HA3 0.165 4.153 3.960 0.046 0.000 0.215 57 G C 0.762 175.656 174.900 -0.010 0.000 1.023 57 G CA 0.040 45.134 45.100 -0.010 0.000 0.626 57 G HN 2.159 nan 8.290 nan 0.000 0.503 58 G N -0.267 108.527 108.800 -0.010 0.000 2.270 58 G HA2 0.320 4.308 3.960 0.046 0.000 0.268 58 G HA3 0.320 4.308 3.960 0.046 0.000 0.268 58 G C -1.172 173.721 174.900 -0.011 0.000 1.312 58 G CA 0.092 45.186 45.100 -0.009 0.000 1.050 58 G HN 0.979 nan 8.290 nan 0.000 0.474 59 N N -0.607 118.087 118.700 -0.010 0.000 2.456 59 N HA 0.677 5.445 4.740 0.046 0.000 0.296 59 N C -0.877 174.626 175.510 -0.012 0.000 1.102 59 N CA -0.270 52.773 53.050 -0.011 0.000 0.924 59 N CB 2.259 40.742 38.487 -0.007 0.000 1.186 59 N HN 0.530 nan 8.380 nan 0.000 0.492 60 V N 0.989 120.894 119.914 -0.016 0.000 2.789 60 V HA 0.201 4.348 4.120 0.046 0.000 0.311 60 V C -0.058 176.026 176.094 -0.017 0.000 1.073 60 V CA -0.814 61.475 62.300 -0.017 0.000 0.921 60 V CB 2.424 34.231 31.823 -0.026 0.000 1.009 60 V HN 0.578 nan 8.190 nan 0.000 0.426 61 E N 1.933 122.128 120.200 -0.008 0.000 2.398 61 E HA 0.448 4.826 4.350 0.046 0.000 0.263 61 E C -0.168 176.425 176.600 -0.012 0.000 1.046 61 E CA 0.067 56.468 56.400 0.003 0.000 0.908 61 E CB 1.035 30.748 29.700 0.022 0.000 0.963 61 E HN 0.858 nan 8.360 nan 0.000 0.431 62 T N -0.644 113.909 114.554 -0.003 0.000 2.865 62 T HA 0.680 5.057 4.350 0.046 0.000 0.294 62 T C -0.762 173.967 174.700 0.049 0.000 1.119 62 T CA -0.993 61.075 62.100 -0.053 0.000 1.007 62 T CB 0.749 69.574 68.868 -0.072 0.000 1.225 62 T HN 0.384 nan 8.240 nan 0.000 0.515 63 F N -0.689 119.224 119.950 -0.061 0.000 2.603 63 F HA 0.867 5.423 4.527 0.048 0.000 0.317 63 F C -0.127 175.651 175.800 -0.035 0.000 1.066 63 F CA -1.203 56.764 58.000 -0.054 0.000 0.941 63 F CB 1.485 40.424 39.000 -0.102 0.000 1.291 63 F HN 0.831 nan 8.300 nan 0.000 0.472 64 S N 0.221 116.095 115.700 0.291 0.000 2.638 64 S HA 0.838 5.335 4.470 0.046 0.000 0.298 64 S C -0.763 174.058 174.600 0.369 0.000 1.111 64 S CA -0.517 57.807 58.200 0.207 0.000 1.027 64 S CB 1.820 65.120 63.200 0.166 0.000 1.064 64 S HN 1.076 nan 8.310 nan 0.000 0.525 65 T N 1.884 116.603 114.554 0.276 0.000 2.982 65 T HA 0.612 4.990 4.350 0.046 0.000 0.321 65 T C -3.269 171.589 174.700 0.263 0.000 1.229 65 T CA -1.493 60.802 62.100 0.326 0.000 1.044 65 T CB 1.730 70.811 68.868 0.355 0.000 1.184 65 T HN 0.552 nan 8.240 nan 0.000 0.477 66 P HA 0.465 nan 4.420 nan 0.000 0.280 66 P C -0.883 176.510 177.300 0.154 0.000 1.244 66 P CA -0.327 62.886 63.100 0.187 0.000 0.784 66 P CB 0.924 32.739 31.700 0.192 0.000 0.913 67 V N -0.213 119.765 119.914 0.108 0.000 3.114 67 V HA 0.742 4.889 4.120 0.046 0.000 0.308 67 V C -0.691 175.428 176.094 0.042 0.000 1.168 67 V CA -0.673 61.678 62.300 0.084 0.000 1.015 67 V CB 1.981 33.850 31.823 0.077 0.000 1.050 67 V HN 0.383 nan 8.190 nan 0.000 0.433 68 T N 3.933 118.494 114.554 0.012 0.000 2.786 68 T HA 0.712 5.090 4.350 0.046 0.000 0.283 68 T C -0.428 174.204 174.700 -0.113 0.000 0.992 68 T CA -0.049 62.010 62.100 -0.069 0.000 0.954 68 T CB 0.808 69.628 68.868 -0.081 0.000 0.934 68 T HN 0.641 nan 8.240 nan 0.000 0.440 69 I N 2.925 123.406 120.570 -0.149 0.000 2.404 69 I HA 0.641 4.838 4.170 0.046 0.000 0.293 69 I C 0.296 176.304 176.117 -0.181 0.000 0.992 69 I CA -0.904 60.326 61.300 -0.117 0.000 1.149 69 I CB 1.396 39.361 38.000 -0.058 0.000 1.315 69 I HN 0.560 nan 8.210 nan 0.000 0.446 70 K N 4.991 125.312 120.400 -0.130 0.000 2.376 70 K HA 0.866 5.213 4.320 0.046 0.000 0.257 70 K C -0.950 175.630 176.600 -0.033 0.000 0.939 70 K CA -0.798 55.430 56.287 -0.099 0.000 0.809 70 K CB 2.134 34.576 32.500 -0.096 0.000 1.121 70 K HN 0.585 nan 8.250 nan 0.000 0.425 71 K N 0.780 121.174 120.400 -0.010 0.000 2.610 71 K HA 0.375 4.723 4.320 0.046 0.000 0.278 71 K C -0.909 175.703 176.600 0.020 0.000 0.964 71 K CA -0.359 55.933 56.287 0.008 0.000 0.859 71 K CB 1.205 33.710 32.500 0.008 0.000 1.434 71 K HN 0.622 nan 8.250 nan 0.000 0.410 72 K N 2.073 122.488 120.400 0.025 0.000 3.035 72 K HA -0.231 4.117 4.320 0.046 0.000 0.262 72 K C 0.364 176.982 176.600 0.030 0.000 1.024 72 K CA 1.094 57.398 56.287 0.028 0.000 0.748 72 K CB -1.760 30.758 32.500 0.029 0.000 1.247 72 K HN 1.166 nan 8.250 nan 0.000 0.482 73 G N -0.120 108.700 108.800 0.033 0.000 2.212 73 G HA2 -0.375 3.612 3.960 0.046 0.000 0.267 73 G HA3 -0.375 3.612 3.960 0.046 0.000 0.267 73 G C 0.113 175.047 174.900 0.056 0.000 1.002 73 G CA 1.195 46.320 45.100 0.043 0.000 0.729 73 G HN 0.465 nan 8.290 nan 0.000 0.517 74 R N -1.199 119.333 120.500 0.053 0.000 2.674 74 R HA 0.665 5.033 4.340 0.046 0.000 0.266 74 R C -0.385 175.971 176.300 0.094 0.000 1.016 74 R CA -0.801 55.341 56.100 0.069 0.000 1.062 74 R CB 0.886 31.213 30.300 0.045 0.000 1.142 74 R HN 0.372 nan 8.270 nan 0.000 0.517 75 H N 0.972 120.050 119.070 0.013 0.000 2.887 75 H HA 0.387 4.970 4.556 0.046 0.000 0.300 75 H C -1.151 174.185 175.328 0.014 0.000 1.038 75 H CA -0.333 55.723 56.048 0.014 0.000 1.352 75 H CB 0.353 30.121 29.762 0.011 0.000 1.473 75 H HN 0.358 nan 8.280 nan 0.000 0.503 76 I N 4.184 124.716 120.570 -0.063 0.000 2.377 76 I HA 0.257 4.455 4.170 0.046 0.000 0.293 76 I C -0.408 175.702 176.117 -0.011 0.000 0.987 76 I CA -0.661 60.639 61.300 0.000 0.000 1.185 76 I CB 1.375 39.371 38.000 -0.008 0.000 1.341 76 I HN 0.371 nan 8.210 nan 0.000 0.455 77 K N 3.830 124.257 120.400 0.045 0.000 2.339 77 K HA 0.655 5.002 4.320 0.046 0.000 0.264 77 K C -0.528 176.094 176.600 0.036 0.000 0.986 77 K CA -0.240 56.076 56.287 0.049 0.000 0.866 77 K CB 1.575 34.124 32.500 0.082 0.000 1.103 77 K HN 0.644 nan 8.250 nan 0.000 0.441 78 T N 1.386 115.960 114.554 0.033 0.000 2.637 78 T HA 0.483 4.860 4.350 0.046 0.000 0.303 78 T C -1.404 173.322 174.700 0.043 0.000 1.288 78 T CA -0.780 61.337 62.100 0.030 0.000 1.040 78 T CB 0.799 69.678 68.868 0.019 0.000 1.644 78 T HN 0.430 nan 8.240 nan 0.000 0.480 79 R N 0.907 121.430 120.500 0.038 0.000 2.664 79 R HA 0.684 5.052 4.340 0.046 0.000 0.286 79 R C -0.813 175.513 176.300 0.044 0.000 0.967 79 R CA -0.688 55.447 56.100 0.059 0.000 0.933 79 R CB 1.822 32.152 30.300 0.050 0.000 1.146 79 R HN 0.579 nan 8.270 nan 0.000 0.468 80 M N 2.832 122.464 119.600 0.053 0.000 2.530 80 M HA 0.422 4.930 4.480 0.046 0.000 0.307 80 M C -0.626 175.664 176.300 -0.017 0.000 1.161 80 M CA -0.813 54.499 55.300 0.019 0.000 0.903 80 M CB 2.299 34.915 32.600 0.027 0.000 1.711 80 M HN 0.281 nan 8.290 nan 0.000 0.451 81 L N 1.892 123.080 121.223 -0.058 0.000 2.439 81 L HA 0.546 4.913 4.340 0.046 0.000 0.261 81 L C -0.656 176.060 176.870 -0.257 0.000 1.153 81 L CA -0.830 53.930 54.840 -0.135 0.000 0.808 81 L CB 0.891 42.885 42.059 -0.108 0.000 1.126 81 L HN 0.363 nan 8.230 nan 0.000 0.460 82 V N 1.025 120.624 119.914 -0.525 0.000 2.487 82 V HA 0.842 4.989 4.120 0.046 0.000 0.298 82 V C -0.141 175.611 176.094 -0.570 0.000 1.028 82 V CA -0.428 61.448 62.300 -0.705 0.000 0.860 82 V CB 1.414 32.351 31.823 -1.477 0.000 0.991 82 V HN 0.916 nan 8.190 nan 0.000 0.427 83 A N 2.741 125.371 122.820 -0.317 0.000 2.606 83 A HA 0.682 5.030 4.320 0.046 0.000 0.293 83 A C -1.150 176.361 177.584 -0.122 0.000 1.082 83 A CA -0.650 51.271 52.037 -0.194 0.000 0.685 83 A CB 1.527 20.442 19.000 -0.142 0.000 1.284 83 A HN 0.653 nan 8.150 nan 0.000 0.408 84 D N 2.132 122.487 120.400 -0.074 0.000 2.551 84 D HA 0.333 5.001 4.640 0.046 0.000 0.223 84 D C 0.176 176.442 176.300 -0.057 0.000 1.144 84 D CA 0.623 54.591 54.000 -0.053 0.000 1.025 84 D CB -0.332 40.452 40.800 -0.027 0.000 1.085 84 D HN 0.557 nan 8.370 nan 0.000 0.506 85 I N -2.445 118.081 120.570 -0.073 0.000 2.863 85 I HA 0.492 4.690 4.170 0.046 0.000 0.311 85 I C -1.949 174.120 176.117 -0.080 0.000 1.026 85 I CA -2.446 58.813 61.300 -0.068 0.000 1.077 85 I CB 1.825 39.785 38.000 -0.066 0.000 1.262 85 I HN -0.287 nan 8.210 nan 0.000 0.461 86 P HA 0.103 nan 4.420 nan 0.000 0.229 86 P C -0.058 177.185 177.300 -0.095 0.000 1.160 86 P CA 0.538 63.594 63.100 -0.073 0.000 0.777 86 P CB 0.335 32.006 31.700 -0.048 0.000 0.814 87 V N -2.365 117.494 119.914 -0.093 0.000 3.147 87 V HA 0.389 4.537 4.120 0.046 0.000 0.306 87 V C -1.128 174.922 176.094 -0.074 0.000 1.209 87 V CA -0.643 61.603 62.300 -0.089 0.000 1.023 87 V CB 2.325 34.123 31.823 -0.042 0.000 1.059 87 V HN -0.284 nan 8.190 nan 0.000 0.435 88 T N 5.682 120.223 114.554 -0.022 0.000 2.806 88 T HA 0.623 5.000 4.350 0.046 0.000 0.290 88 T C -0.356 174.358 174.700 0.023 0.000 0.966 88 T CA 0.094 62.216 62.100 0.037 0.000 1.060 88 T CB 0.410 69.404 68.868 0.210 0.000 0.927 88 T HN 0.475 nan 8.240 nan 0.000 0.485 89 I N 3.745 124.315 120.570 0.000 0.000 2.406 89 I HA 0.326 4.524 4.170 0.046 0.000 0.290 89 I C -0.978 175.130 176.117 -0.014 0.000 0.999 89 I CA -1.000 60.291 61.300 -0.015 0.000 1.124 89 I CB 1.796 39.779 38.000 -0.027 0.000 1.289 89 I HN 0.242 nan 8.210 nan 0.000 0.441 90 L N 5.834 127.045 121.223 -0.021 0.000 2.255 90 L HA 0.536 4.903 4.340 0.046 0.000 0.289 90 L C 0.632 177.484 176.870 -0.029 0.000 1.046 90 L CA 0.278 55.105 54.840 -0.021 0.000 0.816 90 L CB 0.850 42.894 42.059 -0.025 0.000 1.197 90 L HN 0.672 nan 8.230 nan 0.000 0.427 91 G N 3.078 111.864 108.800 -0.023 0.000 2.606 91 G HA2 0.316 4.304 3.960 0.046 0.000 0.262 91 G HA3 0.316 4.304 3.960 0.046 0.000 0.262 91 G C 0.880 175.768 174.900 -0.020 0.000 1.394 91 G CA -0.480 44.606 45.100 -0.024 0.000 1.044 91 G HN 0.578 nan 8.290 nan 0.000 0.553 92 R N -0.070 120.420 120.500 -0.017 0.000 2.120 92 R HA -0.096 4.272 4.340 0.046 0.000 0.234 92 R C 2.246 178.541 176.300 -0.009 0.000 1.123 92 R CA 1.672 57.764 56.100 -0.013 0.000 0.975 92 R CB -0.190 30.103 30.300 -0.011 0.000 0.866 92 R HN 0.716 nan 8.270 nan 0.000 0.446 93 D N 0.864 121.259 120.400 -0.009 0.000 2.097 93 D HA -0.194 4.473 4.640 0.046 0.000 0.195 93 D C 1.787 178.085 176.300 -0.003 0.000 0.989 93 D CA 1.376 55.373 54.000 -0.005 0.000 0.827 93 D CB -0.429 40.368 40.800 -0.006 0.000 0.966 93 D HN 0.280 nan 8.370 nan 0.000 0.456 94 I N -0.053 120.514 120.570 -0.005 0.000 2.584 94 I HA -0.075 4.122 4.170 0.046 0.000 0.255 94 I C 2.577 178.692 176.117 -0.004 0.000 1.145 94 I CA 0.158 61.456 61.300 -0.004 0.000 1.462 94 I CB 0.002 37.999 38.000 -0.005 0.000 1.102 94 I HN -0.056 nan 8.210 nan 0.000 0.433 95 L N 0.403 121.622 121.223 -0.008 0.000 2.079 95 L HA -0.273 4.095 4.340 0.046 0.000 0.210 95 L C 2.670 179.540 176.870 0.001 0.000 1.081 95 L CA 1.544 56.380 54.840 -0.007 0.000 0.752 95 L CB -0.567 41.484 42.059 -0.014 0.000 0.896 95 L HN 0.377 nan 8.230 nan 0.000 0.433 96 Q N 0.026 119.827 119.800 0.001 0.000 2.084 96 Q HA -0.236 4.132 4.340 0.046 0.000 0.202 96 Q C 1.738 177.742 176.000 0.007 0.000 0.978 96 Q CA 1.818 57.623 55.803 0.004 0.000 0.844 96 Q CB 0.095 28.834 28.738 0.002 0.000 0.898 96 Q HN 0.449 nan 8.270 nan 0.000 0.426 97 D N 0.471 120.875 120.400 0.007 0.000 2.123 97 D HA -0.152 4.515 4.640 0.046 0.000 0.196 97 D C 1.812 178.120 176.300 0.013 0.000 0.992 97 D CA 1.042 55.048 54.000 0.010 0.000 0.833 97 D CB -0.102 40.703 40.800 0.010 0.000 0.954 97 D HN 0.326 nan 8.370 nan 0.000 0.455 98 L N -0.533 120.697 121.223 0.012 0.000 2.552 98 L HA 0.100 4.467 4.340 0.046 0.000 0.227 98 L C 1.513 178.396 176.870 0.020 0.000 1.146 98 L CA 0.529 55.380 54.840 0.017 0.000 0.858 98 L CB -0.153 41.916 42.059 0.017 0.000 0.969 98 L HN 0.141 nan 8.230 nan 0.000 0.451 99 G N -0.091 108.720 108.800 0.018 0.000 2.136 99 G HA2 -0.256 3.731 3.960 0.046 0.000 0.242 99 G HA3 -0.256 3.731 3.960 0.046 0.000 0.242 99 G C 0.373 175.287 174.900 0.023 0.000 0.989 99 G CA -0.007 45.105 45.100 0.019 0.000 0.682 99 G HN 0.502 nan 8.290 nan 0.000 0.522 100 A N -0.497 122.336 122.820 0.022 0.000 2.407 100 A HA 0.689 5.036 4.320 0.046 0.000 0.248 100 A C 0.402 178.000 177.584 0.023 0.000 1.082 100 A CA 0.471 52.525 52.037 0.028 0.000 0.785 100 A CB 0.609 19.619 19.000 0.017 0.000 1.020 100 A HN 0.294 nan 8.150 nan 0.000 0.489 101 K N 0.297 120.715 120.400 0.030 0.000 2.502 101 K HA 0.543 4.891 4.320 0.046 0.000 0.257 101 K C -1.710 174.906 176.600 0.027 0.000 0.938 101 K CA -0.684 55.617 56.287 0.023 0.000 0.819 101 K CB 1.810 34.323 32.500 0.023 0.000 1.333 101 K HN 0.521 nan 8.250 nan 0.000 0.434 102 L N 1.743 122.977 121.223 0.019 0.000 2.307 102 L HA 0.510 4.877 4.340 0.046 0.000 0.284 102 L C -1.166 175.716 176.870 0.019 0.000 1.023 102 L CA -0.629 54.224 54.840 0.021 0.000 0.810 102 L CB 1.650 43.715 42.059 0.011 0.000 1.231 102 L HN 0.333 nan 8.230 nan 0.000 0.423 103 V N 6.347 126.275 119.914 0.023 0.000 2.417 103 V HA 0.484 4.631 4.120 0.046 0.000 0.291 103 V C 0.035 176.139 176.094 0.016 0.000 1.024 103 V CA -0.578 61.733 62.300 0.018 0.000 0.861 103 V CB 1.345 33.180 31.823 0.020 0.000 0.985 103 V HN 0.724 nan 8.190 nan 0.000 0.436 104 L N 0.000 121.230 121.223 0.012 0.000 2.949 104 L HA 0.000 4.368 4.340 0.046 0.000 0.249 104 L CA 0.000 54.846 54.840 0.010 0.000 0.813 104 L CB 0.000 42.064 42.059 0.008 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502