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 3ohk_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 F N 0.034 119.991 119.950 0.012 0.000 2.027 2 F HA 0.810 5.337 4.527 0.000 0.000 0.213 2 F C -0.618 175.193 175.800 0.019 0.000 1.294 2 F CA 0.414 58.422 58.000 0.015 0.000 1.211 2 F CB -0.198 38.810 39.000 0.013 0.000 2.009 2 F HN 0.901 nan 8.300 nan 0.000 0.111 3 A N 0.970 123.884 122.820 0.157 0.000 2.435 3 A HA 0.018 4.338 4.320 0.000 0.000 0.686 3 A C -1.107 176.414 177.584 -0.104 0.000 0.138 3 A CA 0.012 52.058 52.037 0.014 0.000 0.024 3 A CB -1.915 17.115 19.000 0.050 0.000 3.974 3 A HN 0.430 nan 8.150 nan 0.000 0.548 4 I N 3.950 124.465 120.570 -0.092 0.000 2.395 4 I HA 0.271 4.441 4.170 0.000 0.000 0.282 4 I C 0.898 177.004 176.117 -0.019 0.000 1.107 4 I CA -0.544 60.702 61.300 -0.091 0.000 1.210 4 I CB 0.964 38.892 38.000 -0.120 0.000 1.456 4 I HN 0.723 nan 8.210 nan 0.000 0.504 5 V N 6.972 126.901 119.914 0.026 0.000 3.178 5 V HA 0.051 4.171 4.120 0.000 0.000 0.306 5 V C 0.217 176.361 176.094 0.083 0.000 1.107 5 V CA 0.238 62.573 62.300 0.059 0.000 1.195 5 V CB 1.116 32.986 31.823 0.077 0.000 0.993 5 V HN 0.849 nan 8.190 nan 0.000 0.493 6 K N 3.173 123.614 120.400 0.068 0.000 2.463 6 K HA 0.714 5.034 4.320 0.000 0.000 0.255 6 K C -0.887 175.769 176.600 0.093 0.000 0.942 6 K CA -0.430 55.902 56.287 0.074 0.000 0.814 6 K CB 1.969 34.479 32.500 0.017 0.000 1.122 6 K HN 0.698 nan 8.250 nan 0.000 0.425 7 T N 0.814 115.466 114.554 0.164 0.000 2.932 7 T HA 0.511 4.861 4.350 0.000 0.000 0.318 7 T C 0.375 175.169 174.700 0.157 0.000 1.265 7 T CA 0.324 62.495 62.100 0.118 0.000 1.036 7 T CB 1.251 70.155 68.868 0.060 0.000 1.209 7 T HN 1.244 nan 8.240 nan 0.000 0.484 8 G N 1.484 110.339 108.800 0.090 0.000 2.168 8 G HA2 0.101 4.061 3.960 0.000 0.000 0.257 8 G HA3 0.101 4.061 3.960 0.000 0.000 0.257 8 G C 1.317 176.265 174.900 0.079 0.000 0.997 8 G CA 1.032 46.188 45.100 0.093 0.000 0.708 8 G HN 2.344 nan 8.290 nan 0.000 0.520 9 G N -1.689 107.144 108.800 0.056 0.000 2.147 9 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 9 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 9 G C 0.051 174.949 174.900 -0.003 0.000 1.005 9 G CA 1.289 46.403 45.100 0.023 0.000 0.713 9 G HN 1.210 nan 8.290 nan 0.000 0.515 10 K N -0.395 120.011 120.400 0.009 0.000 2.527 10 K HA 0.496 4.816 4.320 0.000 0.000 0.260 10 K C -0.071 176.397 176.600 -0.221 0.000 0.937 10 K CA -0.887 55.317 56.287 -0.138 0.000 0.826 10 K CB 1.634 34.032 32.500 -0.169 0.000 1.359 10 K HN 0.365 nan 8.250 nan 0.000 0.434 11 Q N 1.555 121.084 119.800 -0.451 0.000 2.297 11 Q HA 0.566 4.906 4.340 0.000 0.000 0.269 11 Q C -1.085 174.502 176.000 -0.688 0.000 1.051 11 Q CA -0.896 54.706 55.803 -0.336 0.000 0.869 11 Q CB 1.745 30.386 28.738 -0.163 0.000 1.346 11 Q HN 0.523 nan 8.270 nan 0.000 0.457 12 Y N -1.126 119.135 120.300 -0.066 0.000 2.581 12 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 12 Y C -0.739 175.094 175.900 -0.112 0.000 1.108 12 Y CA -1.106 56.949 58.100 -0.075 0.000 1.033 12 Y CB 2.230 40.657 38.460 -0.053 0.000 1.318 12 Y HN 0.602 nan 8.280 nan 0.000 0.459 13 R N 2.662 123.167 120.500 0.009 0.000 2.296 13 R HA 0.591 4.931 4.340 0.000 0.000 0.327 13 R C -1.455 174.821 176.300 -0.040 0.000 1.137 13 R CA -0.251 55.770 56.100 -0.132 0.000 1.020 13 R CB -0.041 30.122 30.300 -0.229 0.000 1.110 13 R HN 0.558 nan 8.270 nan 0.000 0.499 14 V N 2.151 122.052 119.914 -0.022 0.000 2.973 14 V HA 0.488 4.608 4.120 0.000 0.000 0.314 14 V C 0.498 176.625 176.094 0.055 0.000 1.066 14 V CA -0.717 61.593 62.300 0.017 0.000 1.021 14 V CB 1.708 33.539 31.823 0.013 0.000 1.076 14 V HN 0.751 nan 8.190 nan 0.000 0.462 15 E N 1.511 121.752 120.200 0.068 0.000 2.419 15 E HA 0.380 4.730 4.350 0.000 0.000 0.222 15 E C -2.064 174.577 176.600 0.070 0.000 0.826 15 E CA -1.210 55.251 56.400 0.102 0.000 0.903 15 E CB 1.580 31.342 29.700 0.102 0.000 1.838 15 E HN 0.425 nan 8.360 nan 0.000 0.403 16 P HA 0.049 nan 4.420 nan 0.000 0.221 16 P C 0.306 177.625 177.300 0.032 0.000 1.155 16 P CA 0.852 63.977 63.100 0.043 0.000 0.812 16 P CB 0.528 32.249 31.700 0.035 0.000 0.801 17 G N 1.075 109.892 108.800 0.029 0.000 3.594 17 G HA2 0.483 4.443 3.960 0.000 0.000 0.295 17 G HA3 0.483 4.443 3.960 0.000 0.000 0.295 17 G C -0.660 174.251 174.900 0.017 0.000 1.576 17 G CA -0.230 44.882 45.100 0.021 0.000 0.661 17 G HN 0.122 nan 8.290 nan 0.000 0.452 18 L N -1.585 119.647 121.223 0.014 0.000 2.309 18 L HA 1.097 5.437 4.340 0.000 0.000 0.240 18 L C -0.710 176.158 176.870 -0.003 0.000 1.136 18 L CA -1.627 53.218 54.840 0.008 0.000 0.985 18 L CB 0.928 42.994 42.059 0.012 0.000 1.572 18 L HN 0.397 nan 8.230 nan 0.000 0.426 19 K N -1.142 119.251 120.400 -0.012 0.000 4.273 19 K HA 0.766 5.086 4.320 0.000 0.000 0.528 19 K C -2.311 174.265 176.600 -0.040 0.000 1.013 19 K CA -0.200 56.064 56.287 -0.037 0.000 0.868 19 K CB 0.098 32.571 32.500 -0.046 0.000 1.646 19 K HN 0.734 nan 8.250 nan 0.000 0.691 20 L N 0.322 121.500 121.223 -0.074 0.000 2.630 20 L HA 0.637 4.977 4.340 0.000 0.000 0.258 20 L C -0.720 176.093 176.870 -0.094 0.000 1.072 20 L CA -0.978 53.822 54.840 -0.067 0.000 0.885 20 L CB 1.473 43.495 42.059 -0.062 0.000 1.502 20 L HN 0.609 nan 8.230 nan 0.000 0.406 21 R N -0.453 120.011 120.500 -0.058 0.000 2.817 21 R HA 0.290 4.630 4.340 0.000 0.000 0.264 21 R C 0.259 176.487 176.300 -0.120 0.000 1.009 21 R CA 0.084 56.154 56.100 -0.049 0.000 1.133 21 R CB 0.017 30.314 30.300 -0.003 0.000 1.013 21 R HN 0.425 nan 8.270 nan 0.000 0.453 22 V N -0.604 119.255 119.914 -0.091 0.000 3.289 22 V HA 0.137 4.257 4.120 0.000 0.000 0.262 22 V C -0.986 175.103 176.094 -0.007 0.000 1.707 22 V CA 0.235 62.450 62.300 -0.141 0.000 1.024 22 V CB -0.118 31.576 31.823 -0.215 0.000 0.871 22 V HN 0.901 nan 8.190 nan 0.000 0.397 23 E N 0.625 120.847 120.200 0.037 0.000 7.040 23 E HA -0.079 4.271 4.350 0.000 0.000 0.446 23 E C -0.374 176.264 176.600 0.063 0.000 0.656 23 E CA -0.019 56.447 56.400 0.109 0.000 2.103 23 E CB -0.051 29.733 29.700 0.140 0.000 0.882 23 E HN 0.290 nan 8.360 nan 0.000 0.262 24 K N 3.524 123.966 120.400 0.070 0.000 2.434 24 K HA -0.086 4.234 4.320 0.000 0.000 0.266 24 K C -0.472 176.132 176.600 0.008 0.000 1.096 24 K CA 0.784 57.087 56.287 0.028 0.000 1.182 24 K CB 0.083 32.588 32.500 0.008 0.000 0.813 24 K HN 0.310 nan 8.250 nan 0.000 0.490 25 L N 3.002 124.215 121.223 -0.017 0.000 2.352 25 L HA 0.154 4.494 4.340 0.000 0.000 0.269 25 L C 1.231 178.084 176.870 -0.029 0.000 1.034 25 L CA -0.445 54.370 54.840 -0.042 0.000 0.806 25 L CB 1.252 43.247 42.059 -0.106 0.000 1.244 25 L HN 0.643 nan 8.230 nan 0.000 0.447 26 D N 1.447 121.831 120.400 -0.026 0.000 2.323 26 D HA 0.020 4.660 4.640 0.000 0.000 0.239 26 D C 0.720 177.020 176.300 0.001 0.000 1.129 26 D CA 0.031 54.026 54.000 -0.009 0.000 0.865 26 D CB 0.532 41.328 40.800 -0.007 0.000 0.913 26 D HN 0.588 nan 8.370 nan 0.000 0.517 27 A N 1.124 123.938 122.820 -0.011 0.000 2.711 27 A HA 0.012 4.332 4.320 0.000 0.000 0.242 27 A C 1.418 179.084 177.584 0.137 0.000 1.607 27 A CA -0.110 51.949 52.037 0.037 0.000 1.370 27 A CB -0.641 18.298 19.000 -0.101 0.000 0.934 27 A HN 0.338 nan 8.150 nan 0.000 0.628 28 E N 0.314 120.558 120.200 0.074 0.000 2.598 28 E HA -0.259 4.091 4.350 0.000 0.000 0.250 28 E C -1.423 175.223 176.600 0.076 0.000 1.037 28 E CA 1.450 57.887 56.400 0.062 0.000 1.274 28 E CB -2.501 27.220 29.700 0.035 0.000 1.177 28 E HN 0.579 nan 8.360 nan 0.000 0.490 29 P HA 0.077 nan 4.420 nan 0.000 0.275 29 P C 0.726 178.012 177.300 -0.023 0.000 1.228 29 P CA 0.531 63.645 63.100 0.023 0.000 0.786 29 P CB 1.200 32.906 31.700 0.009 0.000 0.927 30 G N 2.015 110.750 108.800 -0.108 0.000 2.432 30 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 30 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 30 G C 0.747 175.406 174.900 -0.401 0.000 1.135 30 G CA 0.497 45.423 45.100 -0.290 0.000 0.767 30 G HN 0.670 nan 8.290 nan 0.000 0.550 31 A N 0.977 123.678 122.820 -0.198 0.000 3.091 31 A HA 0.614 4.934 4.320 0.000 0.000 0.264 31 A C 0.298 177.829 177.584 -0.089 0.000 1.673 31 A CA 0.129 52.081 52.037 -0.143 0.000 1.362 31 A CB -0.472 18.484 19.000 -0.074 0.000 1.137 31 A HN 0.269 nan 8.150 nan 0.000 0.617 32 T N -1.691 112.798 114.554 -0.108 0.000 2.754 32 T HA 0.641 4.991 4.350 0.000 0.000 0.296 32 T C -0.908 173.922 174.700 0.215 0.000 1.205 32 T CA -0.667 61.494 62.100 0.102 0.000 1.009 32 T CB 1.715 70.728 68.868 0.241 0.000 1.368 32 T HN 0.323 nan 8.240 nan 0.000 0.509 33 V N 0.729 120.748 119.914 0.175 0.000 2.612 33 V HA 0.579 4.699 4.120 0.000 0.000 0.301 33 V C -0.524 175.600 176.094 0.050 0.000 1.059 33 V CA -0.733 61.641 62.300 0.123 0.000 0.886 33 V CB 1.659 33.524 31.823 0.069 0.000 1.007 33 V HN 0.979 nan 8.190 nan 0.000 0.426 34 E N 3.772 123.967 120.200 -0.008 0.000 2.232 34 E HA 0.811 5.161 4.350 0.000 0.000 0.264 34 E C -1.524 175.063 176.600 -0.022 0.000 0.973 34 E CA -0.852 55.525 56.400 -0.038 0.000 0.849 34 E CB 1.861 31.504 29.700 -0.096 0.000 1.198 34 E HN 0.649 nan 8.360 nan 0.000 0.407 35 L N 2.803 124.017 121.223 -0.016 0.000 2.319 35 L HA 0.578 4.918 4.340 0.000 0.000 0.281 35 L C -2.404 174.460 176.870 -0.010 0.000 1.005 35 L CA -1.957 52.879 54.840 -0.008 0.000 0.828 35 L CB 1.282 43.341 42.059 0.001 0.000 1.227 35 L HN 0.389 nan 8.230 nan 0.000 0.415 36 P HA 0.353 nan 4.420 nan 0.000 0.287 36 P C -0.671 176.633 177.300 0.007 0.000 1.279 36 P CA -0.788 62.311 63.100 -0.003 0.000 0.867 36 P CB 1.250 32.948 31.700 -0.003 0.000 1.127 37 V N 1.318 121.238 119.914 0.009 0.000 2.678 37 V HA -0.121 3.999 4.120 0.000 0.000 0.304 37 V C 0.886 176.988 176.094 0.013 0.000 1.086 37 V CA 0.187 62.494 62.300 0.011 0.000 1.246 37 V CB -1.241 30.589 31.823 0.011 0.000 0.861 37 V HN 0.446 nan 8.190 nan 0.000 0.491 38 L N 4.653 125.884 121.223 0.012 0.000 2.421 38 L HA 0.511 4.851 4.340 0.000 0.000 0.263 38 L C 0.622 177.497 176.870 0.009 0.000 1.122 38 L CA -0.089 54.759 54.840 0.014 0.000 0.804 38 L CB 1.172 43.243 42.059 0.019 0.000 1.150 38 L HN 0.542 nan 8.230 nan 0.000 0.457 39 L N 2.896 124.122 121.223 0.004 0.000 3.122 39 L HA 0.434 4.774 4.340 0.000 0.000 0.296 39 L C -0.793 176.076 176.870 -0.002 0.000 1.040 39 L CA 0.332 55.170 54.840 -0.003 0.000 1.164 39 L CB 0.705 42.755 42.059 -0.015 0.000 1.990 39 L HN 0.649 nan 8.230 nan 0.000 0.579 40 L N -2.736 118.488 121.223 0.001 0.000 2.479 40 L HA 0.869 5.209 4.340 0.000 0.000 0.255 40 L C 0.766 177.673 176.870 0.061 0.000 1.026 40 L CA 0.040 54.894 54.840 0.023 0.000 0.842 40 L CB 0.632 42.700 42.059 0.015 0.000 1.444 40 L HN -0.016 nan 8.230 nan 0.000 0.409 41 G N 0.749 109.602 108.800 0.089 0.000 2.910 41 G HA2 0.302 4.262 3.960 0.000 0.000 0.206 41 G HA3 0.302 4.262 3.960 0.000 0.000 0.206 41 G C 0.710 175.718 174.900 0.179 0.000 1.406 41 G CA 1.662 46.826 45.100 0.108 0.000 0.816 41 G HN 1.920 nan 8.290 nan 0.000 0.669 42 G N -2.077 106.863 108.800 0.235 0.000 3.751 42 G HA2 0.086 4.046 3.960 0.000 0.000 0.216 42 G HA3 0.086 4.046 3.960 0.000 0.000 0.216 42 G C 0.481 175.338 174.900 -0.073 0.000 0.911 42 G CA 0.953 46.200 45.100 0.245 0.000 0.869 42 G HN 1.028 nan 8.290 nan 0.000 0.462 43 E N -0.442 119.742 120.200 -0.027 0.000 4.584 43 E HA -0.287 4.063 4.350 0.000 0.000 0.282 43 E C 1.043 177.582 176.600 -0.101 0.000 0.747 43 E CA 1.882 58.233 56.400 -0.081 0.000 1.563 43 E CB -1.241 28.379 29.700 -0.133 0.000 1.779 43 E HN 0.623 nan 8.360 nan 0.000 0.408 44 K N -0.430 119.893 120.400 -0.127 0.000 2.293 44 K HA 0.025 4.345 4.320 0.000 0.000 0.248 44 K C 0.832 177.402 176.600 -0.050 0.000 1.094 44 K CA 1.263 57.493 56.287 -0.094 0.000 0.824 44 K CB 0.082 32.530 32.500 -0.088 0.000 1.106 44 K HN 0.128 nan 8.250 nan 0.000 0.514 45 T N -0.068 114.463 114.554 -0.038 0.000 3.098 45 T HA -0.036 4.314 4.350 0.000 0.000 0.266 45 T C 1.381 176.072 174.700 -0.014 0.000 1.145 45 T CA 0.567 62.654 62.100 -0.023 0.000 1.092 45 T CB 0.047 68.903 68.868 -0.020 0.000 0.908 45 T HN 0.272 nan 8.240 nan 0.000 0.526 46 V N -0.364 119.543 119.914 -0.011 0.000 3.235 46 V HA 0.227 4.347 4.120 0.000 0.000 0.259 46 V C 1.198 177.295 176.094 0.004 0.000 1.133 46 V CA 0.354 62.654 62.300 -0.001 0.000 1.128 46 V CB 0.220 32.047 31.823 0.006 0.000 0.757 46 V HN 0.368 nan 8.190 nan 0.000 0.469 47 V N -1.618 118.297 119.914 0.001 0.000 4.745 47 V HA 0.527 4.647 4.120 0.000 0.000 0.329 47 V C 0.392 176.489 176.094 0.006 0.000 1.852 47 V CA 0.526 62.831 62.300 0.008 0.000 0.897 47 V CB 0.759 32.594 31.823 0.020 0.000 1.025 47 V HN 0.550 nan 8.190 nan 0.000 0.460 48 G N 0.913 109.728 108.800 0.024 0.000 2.332 48 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 48 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 48 G C -0.169 174.757 174.900 0.043 0.000 1.041 48 G CA 0.284 45.403 45.100 0.031 0.000 0.836 48 G HN 0.999 nan 8.290 nan 0.000 0.530 49 T N 2.680 117.262 114.554 0.046 0.000 2.791 49 T HA 0.616 4.966 4.350 0.000 0.000 0.288 49 T C -1.287 173.437 174.700 0.040 0.000 0.999 49 T CA -0.800 61.322 62.100 0.037 0.000 0.952 49 T CB 2.874 71.758 68.868 0.027 0.000 0.938 49 T HN 0.158 nan 8.240 nan 0.000 0.444 50 P HA 0.500 nan 4.420 nan 0.000 0.290 50 P C -0.532 176.779 177.300 0.018 0.000 1.352 50 P CA 0.029 63.145 63.100 0.028 0.000 0.784 50 P CB 0.346 32.061 31.700 0.024 0.000 1.871 51 V N -3.701 116.221 119.914 0.012 0.000 3.292 51 V HA -0.157 3.963 4.120 0.000 0.000 0.474 51 V C 0.411 176.507 176.094 0.004 0.000 0.682 51 V CA -0.328 61.977 62.300 0.009 0.000 2.016 51 V CB -1.443 30.386 31.823 0.010 0.000 2.472 51 V HN 0.209 nan 8.190 nan 0.000 0.499 52 V N 1.786 121.702 119.914 0.003 0.000 2.031 52 V HA 0.306 4.426 4.120 0.000 0.000 0.269 52 V C 0.935 177.029 176.094 -0.001 0.000 1.799 52 V CA 1.799 64.099 62.300 0.001 0.000 1.717 52 V CB -1.204 30.619 31.823 0.001 0.000 1.518 52 V HN 1.426 nan 8.190 nan 0.000 0.499 53 E N 1.429 121.628 120.200 -0.002 0.000 3.715 53 E HA -0.149 4.201 4.350 0.000 0.000 0.332 53 E C 1.198 177.799 176.600 0.001 0.000 0.804 53 E CA 1.171 57.570 56.400 -0.002 0.000 1.253 53 E CB -1.648 28.051 29.700 -0.002 0.000 1.629 53 E HN 1.159 nan 8.360 nan 0.000 0.399 54 G N 0.242 109.044 108.800 0.003 0.000 2.429 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.314 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.314 54 G C 0.748 175.652 174.900 0.008 0.000 0.957 54 G CA 0.884 45.988 45.100 0.007 0.000 0.806 54 G HN 1.454 nan 8.290 nan 0.000 0.511 55 A N 0.390 123.213 122.820 0.006 0.000 3.110 55 A HA 0.494 4.814 4.320 0.000 0.000 0.265 55 A C 1.556 179.144 177.584 0.007 0.000 1.962 55 A CA 1.015 53.056 52.037 0.006 0.000 1.493 55 A CB -0.478 18.524 19.000 0.004 0.000 0.941 55 A HN 1.261 nan 8.150 nan 0.000 0.610 56 S N -0.932 114.774 115.700 0.009 0.000 2.574 56 S HA 0.344 4.814 4.470 0.000 0.000 0.242 56 S C 1.035 175.641 174.600 0.010 0.000 0.982 56 S CA 0.197 58.403 58.200 0.010 0.000 0.977 56 S CB -0.165 63.043 63.200 0.013 0.000 0.814 56 S HN 1.025 nan 8.310 nan 0.000 0.464 57 V N -0.698 119.221 119.914 0.009 0.000 0.481 57 V HA -0.328 3.792 4.120 0.000 0.000 0.092 57 V C 1.091 177.191 176.094 0.010 0.000 2.400 57 V CA 1.690 63.995 62.300 0.009 0.000 3.646 57 V CB -2.048 29.780 31.823 0.008 0.000 0.927 57 V HN 0.583 nan 8.190 nan 0.000 0.973 58 V N 1.290 121.212 119.914 0.013 0.000 2.814 58 V HA 0.417 4.537 4.120 0.000 0.000 0.307 58 V C 0.514 176.617 176.094 0.015 0.000 1.089 58 V CA 1.006 63.315 62.300 0.015 0.000 1.212 58 V CB 0.563 32.398 31.823 0.020 0.000 0.912 58 V HN 1.104 nan 8.190 nan 0.000 0.497 59 A N 4.013 126.842 122.820 0.016 0.000 2.435 59 A HA 0.828 5.148 4.320 0.000 0.000 0.296 59 A C -0.540 177.054 177.584 0.017 0.000 1.147 59 A CA -0.940 51.105 52.037 0.014 0.000 0.775 59 A CB 1.351 20.358 19.000 0.011 0.000 1.340 59 A HN 0.853 nan 8.150 nan 0.000 0.427 60 E N 0.336 120.545 120.200 0.015 0.000 2.171 60 E HA 0.520 4.870 4.350 0.000 0.000 0.271 60 E C -1.275 175.331 176.600 0.011 0.000 0.916 60 E CA -0.833 55.577 56.400 0.017 0.000 0.774 60 E CB 2.122 31.832 29.700 0.017 0.000 1.128 60 E HN 0.261 nan 8.360 nan 0.000 0.403 61 V N 4.358 124.280 119.914 0.015 0.000 2.509 61 V HA 0.390 4.510 4.120 0.000 0.000 0.284 61 V C -0.250 175.854 176.094 0.016 0.000 1.047 61 V CA -0.519 61.790 62.300 0.015 0.000 0.952 61 V CB 0.513 32.347 31.823 0.018 0.000 0.988 61 V HN 0.501 nan 8.190 nan 0.000 0.469 62 L N 4.016 125.250 121.223 0.018 0.000 2.470 62 L HA 0.791 5.131 4.340 0.000 0.000 0.268 62 L C 0.353 177.265 176.870 0.071 0.000 0.964 62 L CA -0.568 54.289 54.840 0.027 0.000 0.839 62 L CB 1.594 43.654 42.059 0.001 0.000 1.276 62 L HN 0.653 nan 8.230 nan 0.000 0.403 63 G N 0.425 109.282 108.800 0.095 0.000 2.543 63 G HA2 0.645 4.605 3.960 0.000 0.000 0.290 63 G HA3 0.645 4.605 3.960 0.000 0.000 0.290 63 G C -0.756 174.290 174.900 0.244 0.000 1.310 63 G CA -0.172 45.024 45.100 0.160 0.000 1.025 63 G HN 0.961 nan 8.290 nan 0.000 0.502 64 H N -2.101 116.963 119.070 -0.010 0.000 3.455 64 H HA 0.257 4.813 4.556 0.000 0.000 0.351 64 H C -0.247 175.075 175.328 -0.009 0.000 1.554 64 H CA -0.607 55.433 56.048 -0.013 0.000 1.639 64 H CB -0.249 29.504 29.762 -0.016 0.000 2.324 64 H HN 0.883 nan 8.280 nan 0.000 0.399 65 G N 2.942 111.657 108.800 -0.142 0.000 2.403 65 G HA2 0.530 4.490 3.960 0.000 0.000 0.259 65 G HA3 0.530 4.490 3.960 0.000 0.000 0.259 65 G C 0.032 174.907 174.900 -0.042 0.000 1.244 65 G CA -0.326 44.690 45.100 -0.140 0.000 0.849 65 G HN 0.958 nan 8.290 nan 0.000 0.532 66 R N 0.462 120.948 120.500 -0.022 0.000 2.829 66 R HA 0.819 5.159 4.340 0.000 0.000 0.267 66 R C -0.511 175.803 176.300 0.024 0.000 1.051 66 R CA -0.382 55.736 56.100 0.031 0.000 0.927 66 R CB 0.545 30.899 30.300 0.091 0.000 1.292 66 R HN 1.075 nan 8.270 nan 0.000 0.445 67 G N 0.125 108.945 108.800 0.033 0.000 2.753 67 G HA2 0.390 4.350 3.960 0.000 0.000 0.297 67 G HA3 0.390 4.350 3.960 0.000 0.000 0.297 67 G C -1.355 173.565 174.900 0.034 0.000 1.430 67 G CA -1.135 43.981 45.100 0.027 0.000 1.040 67 G HN 0.749 nan 8.290 nan 0.000 0.530 68 K N 1.902 122.320 120.400 0.029 0.000 2.024 68 K HA 0.072 4.392 4.320 0.000 0.000 0.210 68 K C 0.672 177.291 176.600 0.031 0.000 1.181 68 K CA -0.141 56.162 56.287 0.027 0.000 1.234 68 K CB 0.433 32.938 32.500 0.008 0.000 1.179 68 K HN 0.301 nan 8.250 nan 0.000 0.230 69 K N 2.813 123.240 120.400 0.045 0.000 3.065 69 K HA 0.256 4.576 4.320 0.000 0.000 0.355 69 K C 0.630 177.265 176.600 0.059 0.000 1.026 69 K CA 0.509 56.824 56.287 0.046 0.000 1.177 69 K CB 0.227 32.755 32.500 0.047 0.000 1.076 69 K HN 0.697 nan 8.250 nan 0.000 0.456 70 I N -4.578 116.034 120.570 0.069 0.000 3.193 70 I HA 0.237 4.407 4.170 0.000 0.000 0.318 70 I C -1.198 174.970 176.117 0.085 0.000 1.420 70 I CA -1.142 60.208 61.300 0.085 0.000 0.910 70 I CB 0.846 38.884 38.000 0.064 0.000 1.277 70 I HN 0.462 nan 8.210 nan 0.000 0.516 71 L N -0.325 120.954 121.223 0.094 0.000 3.334 71 L HA 0.536 4.876 4.340 0.000 0.000 0.222 71 L C -0.243 176.673 176.870 0.077 0.000 1.687 71 L CA 0.226 55.111 54.840 0.075 0.000 1.957 71 L CB 1.061 43.161 42.059 0.069 0.000 1.909 71 L HN 0.677 nan 8.230 nan 0.000 0.606 72 V N -1.202 118.759 119.914 0.079 0.000 6.054 72 V HA 0.404 4.524 4.120 0.000 0.000 0.082 72 V C 0.949 177.086 176.094 0.072 0.000 0.991 72 V CA 1.081 63.418 62.300 0.062 0.000 1.253 72 V CB 0.747 32.583 31.823 0.022 0.000 2.395 72 V HN 0.971 nan 8.190 nan 0.000 0.360 73 S N 0.147 115.833 115.700 -0.024 0.000 3.844 73 S HA -0.255 4.215 4.470 0.000 0.000 0.253 73 S C 0.053 174.458 174.600 -0.325 0.000 1.730 73 S CA 1.092 59.172 58.200 -0.200 0.000 3.916 73 S CB -1.352 61.776 63.200 -0.119 0.000 0.394 73 S HN 1.425 nan 8.310 nan 0.000 0.460 74 K N 0.838 121.124 120.400 -0.190 0.000 7.179 74 K HA -0.021 4.299 4.320 0.000 0.000 0.702 74 K C -1.171 175.145 176.600 -0.473 0.000 2.556 74 K CA 1.328 57.537 56.287 -0.130 0.000 1.884 74 K CB -1.296 31.147 32.500 -0.095 0.000 2.172 74 K HN 0.598 nan 8.250 nan 0.000 0.261 75 F N 2.993 122.980 119.950 0.062 0.000 2.359 75 F HA 0.310 4.837 4.527 0.000 0.000 0.369 75 F C 0.618 176.446 175.800 0.047 0.000 1.084 75 F CA -0.625 57.399 58.000 0.041 0.000 1.096 75 F CB 1.271 40.283 39.000 0.020 0.000 1.335 75 F HN 0.091 nan 8.300 nan 0.000 0.457 76 K N 2.254 122.699 120.400 0.076 0.000 2.172 76 K HA 0.815 5.135 4.320 0.000 0.000 0.276 76 K C -0.345 176.289 176.600 0.057 0.000 1.013 76 K CA -0.552 55.772 56.287 0.060 0.000 0.913 76 K CB 1.764 34.269 32.500 0.009 0.000 1.055 76 K HN 0.606 nan 8.250 nan 0.000 0.461 77 A N 3.055 125.907 122.820 0.053 0.000 2.374 77 A HA 0.623 4.943 4.320 0.000 0.000 0.317 77 A C -1.020 176.568 177.584 0.007 0.000 1.094 77 A CA -0.636 51.420 52.037 0.032 0.000 0.765 77 A CB 1.465 20.487 19.000 0.038 0.000 1.268 77 A HN 0.593 nan 8.150 nan 0.000 0.438 78 K N 1.976 122.373 120.400 -0.005 0.000 2.557 78 K HA 0.583 4.903 4.320 0.000 0.000 0.257 78 K C -1.401 175.187 176.600 -0.021 0.000 0.933 78 K CA -0.320 55.952 56.287 -0.026 0.000 0.820 78 K CB 1.887 34.368 32.500 -0.031 0.000 1.330 78 K HN 0.585 nan 8.250 nan 0.000 0.432 79 V N 1.242 121.139 119.914 -0.029 0.000 5.044 79 V HA 0.218 4.338 4.120 0.000 0.000 0.132 79 V C -1.410 174.682 176.094 -0.004 0.000 1.180 79 V CA 0.462 62.755 62.300 -0.011 0.000 1.156 79 V CB 0.160 31.984 31.823 0.001 0.000 1.523 79 V HN 0.886 nan 8.190 nan 0.000 0.618 80 Q N -0.536 119.264 119.800 0.001 0.000 3.603 80 Q HA 0.046 4.386 4.340 0.000 0.000 0.124 80 Q C -1.403 174.669 176.000 0.119 0.000 0.957 80 Q CA -0.158 55.675 55.803 0.050 0.000 1.302 80 Q CB -1.617 27.167 28.738 0.076 0.000 1.323 80 Q HN 0.522 nan 8.270 nan 0.000 0.602 81 Y N 3.381 123.686 120.300 0.009 0.000 2.826 81 Y HA 0.453 5.003 4.550 0.000 0.000 0.371 81 Y C -0.648 175.259 175.900 0.012 0.000 1.252 81 Y CA -0.429 57.677 58.100 0.010 0.000 1.813 81 Y CB 0.439 38.904 38.460 0.008 0.000 1.913 81 Y HN 0.601 nan 8.280 nan 0.000 0.447 82 R N 3.675 124.090 120.500 -0.142 0.000 2.483 82 R HA 0.535 4.875 4.340 0.000 0.000 0.303 82 R C -1.549 174.680 176.300 -0.118 0.000 0.987 82 R CA -0.588 55.454 56.100 -0.096 0.000 0.881 82 R CB 0.913 31.205 30.300 -0.014 0.000 1.177 82 R HN 0.590 nan 8.270 nan 0.000 0.451 83 R N 2.809 123.238 120.500 -0.119 0.000 2.673 83 R HA 0.503 4.843 4.340 0.000 0.000 0.281 83 R C -1.289 174.991 176.300 -0.032 0.000 0.991 83 R CA -1.047 55.001 56.100 -0.086 0.000 0.896 83 R CB 2.316 32.536 30.300 -0.132 0.000 1.201 83 R HN 0.348 nan 8.270 nan 0.000 0.457 84 K N 0.690 121.092 120.400 0.004 0.000 2.535 84 K HA 0.301 4.621 4.320 0.000 0.000 0.251 84 K C -0.476 176.167 176.600 0.073 0.000 0.942 84 K CA -0.635 55.679 56.287 0.045 0.000 0.798 84 K CB 2.029 34.575 32.500 0.077 0.000 1.267 84 K HN 0.468 nan 8.250 nan 0.000 0.434 85 K N 1.192 121.637 120.400 0.075 0.000 2.424 85 K HA 0.118 4.438 4.320 0.000 0.000 0.200 85 K C 0.894 177.563 176.600 0.115 0.000 1.279 85 K CA 0.520 56.861 56.287 0.090 0.000 0.918 85 K CB 0.408 32.934 32.500 0.044 0.000 1.287 85 K HN 0.739 nan 8.250 nan 0.000 0.502 86 G N 3.262 112.085 108.800 0.038 0.000 3.260 86 G HA2 -0.211 3.749 3.960 0.000 0.000 0.208 86 G HA3 -0.211 3.749 3.960 0.000 0.000 0.208 86 G C -0.437 174.285 174.900 -0.296 0.000 0.939 86 G CA 1.022 46.073 45.100 -0.082 0.000 1.376 86 G HN 0.459 nan 8.290 nan 0.000 0.585 87 H N -1.068 118.051 119.070 0.082 0.000 3.243 87 H HA 0.177 4.733 4.556 0.000 0.000 0.330 87 H C -0.192 175.259 175.328 0.206 0.000 1.269 87 H CA -0.733 55.385 56.048 0.117 0.000 1.632 87 H CB 0.902 30.735 29.762 0.118 0.000 1.982 87 H HN 0.539 nan 8.280 nan 0.000 0.536 88 R N 2.274 122.904 120.500 0.218 0.000 2.294 88 R HA 0.427 4.767 4.340 0.000 0.000 0.319 88 R C -0.751 175.698 176.300 0.248 0.000 0.984 88 R CA -0.677 55.562 56.100 0.231 0.000 0.861 88 R CB 1.551 31.921 30.300 0.117 0.000 1.104 88 R HN 0.340 nan 8.270 nan 0.000 0.451 89 Q N 5.373 125.400 119.800 0.379 0.000 2.309 89 Q HA 0.484 4.824 4.340 0.000 0.000 0.264 89 Q C -2.397 173.756 176.000 0.255 0.000 1.008 89 Q CA -1.884 54.083 55.803 0.274 0.000 0.853 89 Q CB 2.325 31.182 28.738 0.200 0.000 1.314 89 Q HN 0.495 nan 8.270 nan 0.000 0.448 90 P HA 0.183 nan 4.420 nan 0.000 0.197 90 P C -1.234 176.216 177.300 0.250 0.000 0.987 90 P CA 0.082 63.285 63.100 0.172 0.000 1.052 90 P CB 1.143 32.904 31.700 0.101 0.000 0.792 91 Y N -0.271 120.056 120.300 0.044 0.000 2.807 91 Y HA -0.123 4.427 4.550 0.000 0.000 0.023 91 Y C -0.098 175.816 175.900 0.024 0.000 2.159 91 Y CA 0.014 58.131 58.100 0.028 0.000 1.222 91 Y CB -1.851 36.630 38.460 0.034 0.000 1.912 91 Y HN 0.106 nan 8.280 nan 0.000 0.278 92 T N 5.239 119.707 114.554 -0.143 0.000 2.778 92 T HA 0.168 4.518 4.350 0.000 0.000 0.282 92 T C 0.098 174.899 174.700 0.169 0.000 0.983 92 T CA 0.701 62.793 62.100 -0.013 0.000 1.193 92 T CB 0.218 69.019 68.868 -0.111 0.000 0.938 92 T HN 0.628 nan 8.240 nan 0.000 0.523 93 E N 4.507 124.793 120.200 0.143 0.000 2.243 93 E HA 0.526 4.876 4.350 0.000 0.000 0.260 93 E C -1.302 175.342 176.600 0.075 0.000 0.985 93 E CA -1.126 55.352 56.400 0.130 0.000 0.858 93 E CB 1.491 31.249 29.700 0.096 0.000 1.210 93 E HN 0.627 nan 8.360 nan 0.000 0.411 94 L N 2.752 124.006 121.223 0.051 0.000 2.404 94 L HA 0.335 4.675 4.340 0.000 0.000 0.272 94 L C -1.432 175.451 176.870 0.020 0.000 0.980 94 L CA -0.943 53.919 54.840 0.037 0.000 0.836 94 L CB 1.571 43.639 42.059 0.015 0.000 1.238 94 L HN 0.590 nan 8.230 nan 0.000 0.408 95 L N 5.660 126.910 121.223 0.044 0.000 2.305 95 L HA 0.562 4.902 4.340 0.000 0.000 0.281 95 L C -0.629 176.277 176.870 0.061 0.000 1.085 95 L CA 0.450 55.308 54.840 0.030 0.000 0.813 95 L CB 1.035 43.111 42.059 0.028 0.000 1.157 95 L HN 0.516 nan 8.230 nan 0.000 0.436 96 I N 3.402 123.988 120.570 0.026 0.000 3.108 96 I HA 0.471 4.641 4.170 0.000 0.000 0.312 96 I C -0.981 175.153 176.117 0.028 0.000 1.095 96 I CA -1.117 60.214 61.300 0.051 0.000 1.000 96 I CB 2.292 40.282 38.000 -0.017 0.000 1.229 96 I HN 0.477 nan 8.210 nan 0.000 0.454 97 K N 3.630 124.054 120.400 0.041 0.000 2.705 97 K HA 0.177 4.497 4.320 0.000 0.000 0.238 97 K C -0.667 175.946 176.600 0.022 0.000 0.996 97 K CA -0.501 55.800 56.287 0.023 0.000 1.007 97 K CB 0.693 33.207 32.500 0.023 0.000 1.206 97 K HN 0.416 nan 8.250 nan 0.000 0.488 98 E N 6.014 126.219 120.200 0.008 0.000 2.384 98 E HA -0.014 4.336 4.350 0.000 0.000 0.266 98 E C -0.086 176.525 176.600 0.018 0.000 1.012 98 E CA 0.039 56.444 56.400 0.009 0.000 0.901 98 E CB 0.517 30.218 29.700 0.001 0.000 0.967 98 E HN 0.601 nan 8.360 nan 0.000 0.435 99 I N 3.274 123.857 120.570 0.021 0.000 2.685 99 I HA 0.011 4.181 4.170 0.000 0.000 0.251 99 I C 0.885 177.014 176.117 0.021 0.000 1.102 99 I CA 0.850 62.163 61.300 0.021 0.000 1.442 99 I CB -0.414 37.599 38.000 0.023 0.000 1.194 99 I HN 0.591 nan 8.210 nan 0.000 0.448 100 R N -0.369 120.145 120.500 0.022 0.000 2.680 100 R HA 0.624 4.964 4.340 0.000 0.000 0.269 100 R C -0.250 176.066 176.300 0.028 0.000 1.026 100 R CA -0.679 55.436 56.100 0.024 0.000 0.889 100 R CB 0.680 30.992 30.300 0.021 0.000 1.241 100 R HN -0.018 nan 8.270 nan 0.000 0.463 101 G N 0.000 108.820 108.800 0.034 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.124 45.100 0.040 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925