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 3ohz_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 0.144 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 F N -0.176 119.780 119.950 0.010 0.000 2.010 2 F HA 0.748 5.275 4.527 0.000 0.000 0.218 2 F C -0.793 175.017 175.800 0.017 0.000 1.296 2 F CA 0.633 58.641 58.000 0.013 0.000 1.176 2 F CB -0.333 38.674 39.000 0.012 0.000 2.064 2 F HN 0.936 nan 8.300 nan 0.000 0.107 3 A N 1.310 124.180 122.820 0.083 0.000 2.435 3 A HA -0.006 4.314 4.320 0.000 0.000 0.686 3 A C -1.085 176.410 177.584 -0.150 0.000 0.138 3 A CA 0.214 52.227 52.037 -0.040 0.000 0.024 3 A CB -1.951 17.065 19.000 0.026 0.000 3.974 3 A HN 0.455 nan 8.150 nan 0.000 0.548 4 I N 3.971 124.454 120.570 -0.144 0.000 2.347 4 I HA 0.325 4.495 4.170 0.000 0.000 0.283 4 I C 0.715 176.811 176.117 -0.034 0.000 1.058 4 I CA -0.501 60.727 61.300 -0.121 0.000 1.202 4 I CB 1.104 39.014 38.000 -0.149 0.000 1.386 4 I HN 0.702 nan 8.210 nan 0.000 0.475 5 V N 7.748 127.670 119.914 0.013 0.000 2.834 5 V HA 0.306 4.426 4.120 0.000 0.000 0.301 5 V C 0.052 176.203 176.094 0.094 0.000 1.066 5 V CA -0.175 62.149 62.300 0.040 0.000 1.052 5 V CB 1.652 33.494 31.823 0.031 0.000 1.021 5 V HN 0.835 nan 8.190 nan 0.000 0.480 6 K N 3.468 123.912 120.400 0.074 0.000 2.324 6 K HA 0.737 5.057 4.320 0.000 0.000 0.253 6 K C -1.070 175.587 176.600 0.095 0.000 0.932 6 K CA -0.385 55.964 56.287 0.104 0.000 0.799 6 K CB 2.049 34.577 32.500 0.048 0.000 1.154 6 K HN 0.780 nan 8.250 nan 0.000 0.425 7 T N 0.837 115.481 114.554 0.151 0.000 3.159 7 T HA 0.466 4.816 4.350 0.000 0.000 0.343 7 T C 0.332 175.114 174.700 0.137 0.000 1.364 7 T CA 0.486 62.641 62.100 0.092 0.000 1.102 7 T CB 1.036 69.913 68.868 0.015 0.000 1.263 7 T HN 1.189 nan 8.240 nan 0.000 0.477 8 G N 1.873 110.727 108.800 0.090 0.000 2.176 8 G HA2 0.172 4.132 3.960 0.000 0.000 0.253 8 G HA3 0.172 4.132 3.960 0.000 0.000 0.253 8 G C 1.380 176.333 174.900 0.089 0.000 0.979 8 G CA 0.942 46.103 45.100 0.101 0.000 0.641 8 G HN 2.446 nan 8.290 nan 0.000 0.530 9 G N -1.250 107.594 108.800 0.074 0.000 2.149 9 G HA2 -0.064 3.896 3.960 0.000 0.000 0.235 9 G HA3 -0.064 3.896 3.960 0.000 0.000 0.235 9 G C -0.034 174.887 174.900 0.035 0.000 1.018 9 G CA 1.231 46.358 45.100 0.045 0.000 0.728 9 G HN 1.254 nan 8.290 nan 0.000 0.508 10 K N -0.393 120.049 120.400 0.070 0.000 2.508 10 K HA 0.607 4.927 4.320 0.000 0.000 0.260 10 K C -0.118 176.487 176.600 0.009 0.000 0.949 10 K CA -0.900 55.377 56.287 -0.016 0.000 0.834 10 K CB 1.653 34.130 32.500 -0.039 0.000 1.365 10 K HN 0.363 nan 8.250 nan 0.000 0.437 11 Q N 1.550 121.226 119.800 -0.207 0.000 2.348 11 Q HA 0.553 4.893 4.340 0.000 0.000 0.271 11 Q C -1.119 174.662 176.000 -0.366 0.000 1.067 11 Q CA -0.962 54.780 55.803 -0.102 0.000 0.839 11 Q CB 1.851 30.547 28.738 -0.070 0.000 1.354 11 Q HN 0.546 nan 8.270 nan 0.000 0.447 12 Y N -0.376 119.890 120.300 -0.057 0.000 2.534 12 Y HA 0.360 4.910 4.550 0.000 0.000 0.345 12 Y C -0.574 175.270 175.900 -0.094 0.000 1.031 12 Y CA -1.297 56.767 58.100 -0.060 0.000 1.022 12 Y CB 2.268 40.705 38.460 -0.039 0.000 1.292 12 Y HN 0.646 nan 8.280 nan 0.000 0.459 13 R N 1.899 122.414 120.500 0.025 0.000 2.391 13 R HA 0.576 4.916 4.340 0.000 0.000 0.310 13 R C -1.450 174.847 176.300 -0.004 0.000 1.174 13 R CA -0.425 55.616 56.100 -0.099 0.000 1.118 13 R CB -0.179 29.959 30.300 -0.269 0.000 1.134 13 R HN 0.438 nan 8.270 nan 0.000 0.524 14 V N 1.075 120.999 119.914 0.017 0.000 2.953 14 V HA 0.343 4.463 4.120 0.000 0.000 0.304 14 V C 0.530 176.671 176.094 0.078 0.000 1.073 14 V CA -0.558 61.768 62.300 0.043 0.000 1.064 14 V CB 1.084 32.920 31.823 0.020 0.000 1.047 14 V HN 0.762 nan 8.190 nan 0.000 0.478 15 E N 2.425 122.674 120.200 0.083 0.000 2.476 15 E HA 0.370 4.720 4.350 0.000 0.000 0.246 15 E C -1.932 174.707 176.600 0.066 0.000 0.872 15 E CA -1.606 54.857 56.400 0.105 0.000 0.867 15 E CB 1.598 31.364 29.700 0.111 0.000 1.533 15 E HN 0.430 nan 8.360 nan 0.000 0.399 16 P HA -0.065 nan 4.420 nan 0.000 0.217 16 P C 0.243 177.561 177.300 0.029 0.000 1.150 16 P CA 1.005 64.128 63.100 0.039 0.000 0.832 16 P CB 0.312 32.030 31.700 0.031 0.000 0.787 17 G N 0.721 109.538 108.800 0.029 0.000 2.704 17 G HA2 0.557 4.517 3.960 0.000 0.000 0.280 17 G HA3 0.557 4.517 3.960 0.000 0.000 0.280 17 G C -0.934 173.979 174.900 0.022 0.000 1.499 17 G CA -0.206 44.908 45.100 0.022 0.000 1.146 17 G HN 0.210 nan 8.290 nan 0.000 0.558 18 L N -0.484 120.750 121.223 0.019 0.000 2.977 18 L HA 0.962 5.302 4.340 0.000 0.000 0.310 18 L C -1.093 175.782 176.870 0.009 0.000 0.832 18 L CA -1.170 53.680 54.840 0.017 0.000 1.090 18 L CB 0.430 42.504 42.059 0.024 0.000 1.684 18 L HN 1.033 nan 8.230 nan 0.000 0.348 19 K N -1.202 119.201 120.400 0.006 0.000 5.780 19 K HA 0.699 5.019 4.320 0.000 0.000 0.760 19 K C -2.315 174.279 176.600 -0.010 0.000 0.933 19 K CA 0.141 56.422 56.287 -0.011 0.000 1.032 19 K CB -0.429 32.054 32.500 -0.029 0.000 1.969 19 K HN 0.832 nan 8.250 nan 0.000 0.977 20 L N 0.182 121.383 121.223 -0.036 0.000 2.357 20 L HA 0.678 5.018 4.340 0.000 0.000 0.244 20 L C -0.507 176.332 176.870 -0.051 0.000 1.115 20 L CA -0.950 53.876 54.840 -0.023 0.000 0.919 20 L CB 1.099 43.163 42.059 0.008 0.000 1.532 20 L HN 0.588 nan 8.230 nan 0.000 0.416 21 R N -0.738 119.752 120.500 -0.018 0.000 2.734 21 R HA 0.400 4.740 4.340 0.000 0.000 0.266 21 R C 0.125 176.395 176.300 -0.051 0.000 1.044 21 R CA -0.002 56.093 56.100 -0.008 0.000 1.128 21 R CB 0.327 30.644 30.300 0.028 0.000 1.010 21 R HN 0.417 nan 8.270 nan 0.000 0.461 22 V N -0.114 119.782 119.914 -0.030 0.000 3.151 22 V HA 0.184 4.304 4.120 0.000 0.000 0.235 22 V C -0.830 175.291 176.094 0.045 0.000 1.501 22 V CA 0.111 62.371 62.300 -0.067 0.000 1.211 22 V CB 0.180 31.917 31.823 -0.142 0.000 1.049 22 V HN 0.882 nan 8.190 nan 0.000 0.455 23 E N 0.211 120.458 120.200 0.079 0.000 6.818 23 E HA -0.023 4.327 4.350 0.000 0.000 0.427 23 E C -0.485 176.169 176.600 0.090 0.000 0.811 23 E CA -0.153 56.329 56.400 0.138 0.000 2.342 23 E CB 0.029 29.826 29.700 0.163 0.000 0.854 23 E HN 0.288 nan 8.360 nan 0.000 0.277 24 K N 3.445 123.896 120.400 0.084 0.000 2.464 24 K HA -0.105 4.215 4.320 0.000 0.000 0.265 24 K C -0.677 175.951 176.600 0.047 0.000 1.055 24 K CA 0.852 57.170 56.287 0.052 0.000 1.161 24 K CB 0.126 32.637 32.500 0.019 0.000 0.804 24 K HN 0.355 nan 8.250 nan 0.000 0.486 25 L N 3.910 125.166 121.223 0.055 0.000 2.329 25 L HA 0.127 4.467 4.340 0.000 0.000 0.279 25 L C 1.325 178.222 176.870 0.045 0.000 1.014 25 L CA -0.519 54.346 54.840 0.041 0.000 0.814 25 L CB 1.498 43.576 42.059 0.032 0.000 1.257 25 L HN 0.725 nan 8.230 nan 0.000 0.424 26 D N 2.526 122.942 120.400 0.026 0.000 2.417 26 D HA -0.125 4.515 4.640 0.000 0.000 0.225 26 D C 1.125 177.448 176.300 0.039 0.000 0.983 26 D CA 0.449 54.463 54.000 0.024 0.000 0.949 26 D CB 0.498 41.305 40.800 0.012 0.000 0.879 26 D HN 0.669 nan 8.370 nan 0.000 0.520 27 A N 1.228 124.084 122.820 0.060 0.000 2.558 27 A HA -0.056 4.264 4.320 0.000 0.000 0.235 27 A C 1.377 179.058 177.584 0.161 0.000 1.677 27 A CA 0.273 52.371 52.037 0.102 0.000 1.531 27 A CB -0.798 18.251 19.000 0.082 0.000 0.841 27 A HN 0.364 nan 8.150 nan 0.000 0.631 28 E N 0.229 120.478 120.200 0.081 0.000 2.446 28 E HA -0.258 4.092 4.350 0.000 0.000 0.248 28 E C -1.407 175.217 176.600 0.039 0.000 1.081 28 E CA 1.433 57.863 56.400 0.050 0.000 1.143 28 E CB -2.444 27.274 29.700 0.029 0.000 1.012 28 E HN 0.588 nan 8.360 nan 0.000 0.487 29 P HA 0.117 nan 4.420 nan 0.000 0.277 29 P C 0.693 177.946 177.300 -0.079 0.000 1.240 29 P CA 0.339 63.441 63.100 0.004 0.000 0.798 29 P CB 1.192 32.908 31.700 0.028 0.000 0.979 30 G N 1.061 109.764 108.800 -0.162 0.000 2.448 30 G HA2 -0.063 3.897 3.960 0.000 0.000 0.218 30 G HA3 -0.063 3.897 3.960 0.000 0.000 0.218 30 G C 0.857 175.665 174.900 -0.153 0.000 1.135 30 G CA 0.456 45.371 45.100 -0.309 0.000 0.784 30 G HN 0.648 nan 8.290 nan 0.000 0.543 31 A N 1.038 123.836 122.820 -0.037 0.000 3.033 31 A HA 0.566 4.886 4.320 0.000 0.000 0.250 31 A C 0.526 178.157 177.584 0.078 0.000 1.633 31 A CA 0.168 52.215 52.037 0.018 0.000 1.290 31 A CB -0.668 18.337 19.000 0.008 0.000 1.048 31 A HN 0.251 nan 8.150 nan 0.000 0.648 32 T N -1.823 112.842 114.554 0.184 0.000 2.831 32 T HA 0.666 5.016 4.350 0.000 0.000 0.287 32 T C -0.764 174.018 174.700 0.136 0.000 1.070 32 T CA -0.691 61.529 62.100 0.199 0.000 1.010 32 T CB 1.918 70.953 68.868 0.278 0.000 1.264 32 T HN 0.152 nan 8.240 nan 0.000 0.532 33 V N 0.918 120.835 119.914 0.004 0.000 2.610 33 V HA 0.521 4.641 4.120 0.000 0.000 0.298 33 V C -0.666 175.362 176.094 -0.111 0.000 1.067 33 V CA -0.671 61.594 62.300 -0.058 0.000 0.894 33 V CB 1.586 33.401 31.823 -0.015 0.000 1.015 33 V HN 0.961 nan 8.190 nan 0.000 0.432 34 E N 4.202 124.294 120.200 -0.181 0.000 2.263 34 E HA 0.842 5.192 4.350 0.000 0.000 0.264 34 E C -1.326 175.215 176.600 -0.097 0.000 0.923 34 E CA -0.858 55.458 56.400 -0.140 0.000 0.802 34 E CB 2.064 31.654 29.700 -0.183 0.000 1.228 34 E HN 0.668 nan 8.360 nan 0.000 0.417 35 L N 1.141 122.325 121.223 -0.066 0.000 2.349 35 L HA 0.729 5.069 4.340 0.000 0.000 0.278 35 L C -2.601 174.245 176.870 -0.039 0.000 0.996 35 L CA -1.987 52.826 54.840 -0.046 0.000 0.825 35 L CB 1.317 43.358 42.059 -0.030 0.000 1.243 35 L HN 0.345 nan 8.230 nan 0.000 0.412 36 P HA 0.418 nan 4.420 nan 0.000 0.285 36 P C -0.767 176.526 177.300 -0.012 0.000 1.285 36 P CA -0.811 62.273 63.100 -0.026 0.000 0.854 36 P CB 1.479 33.160 31.700 -0.031 0.000 1.180 37 V N 1.058 120.969 119.914 -0.005 0.000 2.509 37 V HA -0.046 4.074 4.120 0.000 0.000 0.297 37 V C 0.935 177.030 176.094 0.002 0.000 1.014 37 V CA -0.020 62.279 62.300 -0.000 0.000 1.127 37 V CB -1.056 30.769 31.823 0.003 0.000 0.925 37 V HN 0.434 nan 8.190 nan 0.000 0.480 38 L N 4.571 125.794 121.223 0.000 0.000 2.466 38 L HA 0.372 4.712 4.340 0.000 0.000 0.257 38 L C 0.738 177.607 176.870 -0.003 0.000 1.189 38 L CA 0.045 54.885 54.840 0.000 0.000 0.813 38 L CB 0.964 43.026 42.059 0.005 0.000 1.118 38 L HN 0.582 nan 8.230 nan 0.000 0.471 39 L N 2.646 123.864 121.223 -0.009 0.000 3.481 39 L HA 0.346 4.686 4.340 0.000 0.000 0.338 39 L C -1.222 175.637 176.870 -0.019 0.000 1.039 39 L CA 0.260 55.092 54.840 -0.014 0.000 1.313 39 L CB 0.477 42.524 42.059 -0.020 0.000 2.046 39 L HN 0.581 nan 8.230 nan 0.000 0.609 40 L N -2.752 118.456 121.223 -0.025 0.000 2.676 40 L HA 0.813 5.153 4.340 0.000 0.000 0.262 40 L C 0.881 177.766 176.870 0.026 0.000 0.965 40 L CA -0.077 54.761 54.840 -0.004 0.000 0.920 40 L CB 0.217 42.274 42.059 -0.005 0.000 1.260 40 L HN 0.016 nan 8.230 nan 0.000 0.422 41 G N 2.697 111.526 108.800 0.047 0.000 2.863 41 G HA2 0.099 4.059 3.960 0.000 0.000 0.248 41 G HA3 0.099 4.059 3.960 0.000 0.000 0.248 41 G C 0.984 175.977 174.900 0.155 0.000 1.155 41 G CA 1.548 46.694 45.100 0.077 0.000 0.752 41 G HN 2.369 nan 8.290 nan 0.000 0.666 42 G N -1.364 107.554 108.800 0.197 0.000 3.002 42 G HA2 0.302 4.262 3.960 0.000 0.000 0.224 42 G HA3 0.302 4.262 3.960 0.000 0.000 0.224 42 G C 0.138 175.168 174.900 0.218 0.000 1.013 42 G CA 0.925 46.279 45.100 0.424 0.000 1.200 42 G HN 1.473 nan 8.290 nan 0.000 0.589 43 E N -0.950 119.313 120.200 0.105 0.000 4.308 43 E HA -0.260 4.090 4.350 0.000 0.000 0.178 43 E C 1.457 178.034 176.600 -0.039 0.000 1.202 43 E CA 2.349 58.744 56.400 -0.008 0.000 2.440 43 E CB -1.335 28.297 29.700 -0.113 0.000 1.767 43 E HN 0.905 nan 8.360 nan 0.000 0.455 44 K N -0.551 119.807 120.400 -0.070 0.000 2.218 44 K HA -0.017 4.303 4.320 0.000 0.000 0.247 44 K C 0.989 177.574 176.600 -0.025 0.000 1.097 44 K CA 1.206 57.459 56.287 -0.057 0.000 0.781 44 K CB -0.215 32.250 32.500 -0.058 0.000 1.071 44 K HN 0.334 nan 8.250 nan 0.000 0.526 45 T N 0.178 114.719 114.554 -0.021 0.000 3.160 45 T HA 0.002 4.352 4.350 0.000 0.000 0.257 45 T C 1.534 176.233 174.700 -0.003 0.000 1.147 45 T CA 0.198 62.291 62.100 -0.011 0.000 1.064 45 T CB 0.061 68.922 68.868 -0.012 0.000 0.949 45 T HN 0.201 nan 8.240 nan 0.000 0.526 46 V N -0.291 119.623 119.914 0.001 0.000 2.788 46 V HA 0.144 4.264 4.120 0.000 0.000 0.251 46 V C 1.526 177.629 176.094 0.015 0.000 1.068 46 V CA 0.650 62.955 62.300 0.009 0.000 1.090 46 V CB 0.386 32.218 31.823 0.015 0.000 0.710 46 V HN 0.413 nan 8.190 nan 0.000 0.467 47 V N -1.786 118.138 119.914 0.017 0.000 6.798 47 V HA 0.467 4.587 4.120 0.000 0.000 0.058 47 V C 0.712 176.821 176.094 0.026 0.000 0.817 47 V CA 0.937 63.249 62.300 0.022 0.000 0.776 47 V CB 0.531 32.370 31.823 0.028 0.000 1.390 47 V HN 0.752 nan 8.190 nan 0.000 0.690 48 G N 1.198 110.025 108.800 0.045 0.000 2.186 48 G HA2 0.001 3.961 3.960 0.000 0.000 0.130 48 G HA3 0.001 3.961 3.960 0.000 0.000 0.130 48 G C -0.058 174.876 174.900 0.057 0.000 1.031 48 G CA 0.261 45.395 45.100 0.056 0.000 0.697 48 G HN 1.144 nan 8.290 nan 0.000 0.494 49 T N 1.680 116.266 114.554 0.054 0.000 2.879 49 T HA 0.659 5.009 4.350 0.000 0.000 0.290 49 T C -1.323 173.397 174.700 0.034 0.000 0.993 49 T CA -0.434 61.689 62.100 0.038 0.000 0.975 49 T CB 3.133 72.017 68.868 0.027 0.000 0.981 49 T HN 0.150 nan 8.240 nan 0.000 0.439 50 P HA 0.568 nan 4.420 nan 0.000 0.290 50 P C -0.582 176.725 177.300 0.010 0.000 1.352 50 P CA -0.040 63.071 63.100 0.017 0.000 0.784 50 P CB 0.265 31.974 31.700 0.015 0.000 1.871 51 V N -3.591 116.327 119.914 0.006 0.000 3.349 51 V HA -0.155 3.965 4.120 0.000 0.000 0.482 51 V C 0.184 176.279 176.094 0.001 0.000 0.682 51 V CA -0.395 61.907 62.300 0.004 0.000 2.026 51 V CB -1.542 30.284 31.823 0.006 0.000 2.475 51 V HN 0.248 nan 8.190 nan 0.000 0.501 52 V N 1.984 121.898 119.914 0.000 0.000 2.106 52 V HA 0.337 4.457 4.120 0.000 0.000 0.235 52 V C 0.938 177.031 176.094 -0.002 0.000 1.454 52 V CA 1.681 63.980 62.300 -0.001 0.000 1.458 52 V CB -0.993 30.830 31.823 -0.001 0.000 1.506 52 V HN 1.536 nan 8.190 nan 0.000 0.498 53 E N 2.585 122.783 120.200 -0.003 0.000 3.435 53 E HA -0.179 4.171 4.350 0.000 0.000 0.312 53 E C 1.171 177.770 176.600 -0.002 0.000 0.869 53 E CA 1.185 57.583 56.400 -0.003 0.000 1.112 53 E CB -1.606 28.093 29.700 -0.002 0.000 1.561 53 E HN 1.275 nan 8.360 nan 0.000 0.417 54 G N 0.327 109.126 108.800 -0.001 0.000 2.477 54 G HA2 -0.183 3.777 3.960 0.000 0.000 0.310 54 G HA3 -0.183 3.777 3.960 0.000 0.000 0.310 54 G C 0.784 175.685 174.900 0.002 0.000 0.876 54 G CA 0.780 45.881 45.100 0.001 0.000 0.929 54 G HN 1.389 nan 8.290 nan 0.000 0.507 55 A N 0.284 123.105 122.820 0.001 0.000 2.849 55 A HA 0.430 4.750 4.320 0.000 0.000 0.246 55 A C 1.831 179.417 177.584 0.003 0.000 1.820 55 A CA 0.985 53.023 52.037 0.001 0.000 1.512 55 A CB -0.506 18.495 19.000 0.001 0.000 0.884 55 A HN 1.189 nan 8.150 nan 0.000 0.626 56 S N -1.276 114.426 115.700 0.004 0.000 2.754 56 S HA 0.220 4.690 4.470 0.000 0.000 0.223 56 S C 1.183 175.786 174.600 0.005 0.000 0.951 56 S CA 0.263 58.466 58.200 0.005 0.000 0.954 56 S CB -0.419 62.786 63.200 0.008 0.000 0.780 56 S HN 1.064 nan 8.310 nan 0.000 0.509 57 V N -1.434 118.482 119.914 0.003 0.000 0.404 57 V HA -0.287 3.833 4.120 0.000 0.000 0.091 57 V C 0.920 177.016 176.094 0.003 0.000 2.708 57 V CA 1.538 63.840 62.300 0.002 0.000 3.794 57 V CB -1.870 29.955 31.823 0.003 0.000 1.058 57 V HN 0.552 nan 8.190 nan 0.000 1.110 58 V N 1.043 120.960 119.914 0.005 0.000 2.740 58 V HA 0.600 4.720 4.120 0.000 0.000 0.303 58 V C 0.552 176.648 176.094 0.004 0.000 1.054 58 V CA 0.845 63.148 62.300 0.006 0.000 1.106 58 V CB 1.098 32.927 31.823 0.010 0.000 0.957 58 V HN 0.871 nan 8.190 nan 0.000 0.486 59 A N 4.190 127.011 122.820 0.002 0.000 2.389 59 A HA 0.888 5.208 4.320 0.000 0.000 0.293 59 A C -0.655 176.929 177.584 0.001 0.000 1.186 59 A CA -0.873 51.164 52.037 -0.001 0.000 0.828 59 A CB 1.341 20.337 19.000 -0.007 0.000 1.369 59 A HN 0.836 nan 8.150 nan 0.000 0.446 60 E N 0.156 120.353 120.200 -0.005 0.000 2.216 60 E HA 0.485 4.835 4.350 0.000 0.000 0.260 60 E C -1.365 175.226 176.600 -0.015 0.000 0.880 60 E CA -0.727 55.671 56.400 -0.003 0.000 0.765 60 E CB 2.014 31.713 29.700 -0.001 0.000 1.174 60 E HN 0.273 nan 8.360 nan 0.000 0.417 61 V N 4.683 124.590 119.914 -0.012 0.000 2.555 61 V HA 0.291 4.411 4.120 0.000 0.000 0.286 61 V C -0.163 175.918 176.094 -0.022 0.000 1.044 61 V CA -0.205 62.084 62.300 -0.020 0.000 1.026 61 V CB 0.147 31.963 31.823 -0.012 0.000 0.981 61 V HN 0.515 nan 8.190 nan 0.000 0.480 62 L N 4.249 125.449 121.223 -0.039 0.000 2.470 62 L HA 0.796 5.136 4.340 0.000 0.000 0.268 62 L C 0.311 177.155 176.870 -0.045 0.000 0.964 62 L CA -0.580 54.239 54.840 -0.036 0.000 0.839 62 L CB 1.549 43.577 42.059 -0.052 0.000 1.276 62 L HN 0.634 nan 8.230 nan 0.000 0.403 63 G N 0.388 109.196 108.800 0.012 0.000 2.525 63 G HA2 0.654 4.614 3.960 0.000 0.000 0.287 63 G HA3 0.654 4.614 3.960 0.000 0.000 0.287 63 G C -0.845 174.174 174.900 0.199 0.000 1.350 63 G CA -0.161 44.987 45.100 0.080 0.000 1.039 63 G HN 0.977 nan 8.290 nan 0.000 0.513 64 H N -2.398 116.665 119.070 -0.011 0.000 3.726 64 H HA 0.275 4.831 4.556 0.000 0.000 0.461 64 H C -0.273 175.050 175.328 -0.009 0.000 1.716 64 H CA -1.031 55.009 56.048 -0.013 0.000 1.671 64 H CB -0.368 29.383 29.762 -0.018 0.000 2.489 64 H HN 0.856 nan 8.280 nan 0.000 0.539 65 G N 2.908 111.637 108.800 -0.119 0.000 2.355 65 G HA2 0.540 4.500 3.960 0.000 0.000 0.276 65 G HA3 0.540 4.500 3.960 0.000 0.000 0.276 65 G C 0.068 174.878 174.900 -0.151 0.000 1.198 65 G CA -0.352 44.641 45.100 -0.178 0.000 0.876 65 G HN 0.932 nan 8.290 nan 0.000 0.478 66 R N 0.959 121.348 120.500 -0.185 0.000 2.909 66 R HA 0.855 5.195 4.340 0.000 0.000 0.262 66 R C -0.447 175.810 176.300 -0.072 0.000 1.095 66 R CA -0.447 55.593 56.100 -0.100 0.000 0.965 66 R CB 0.645 30.899 30.300 -0.076 0.000 1.300 66 R HN 0.948 nan 8.270 nan 0.000 0.442 67 G N 0.534 109.313 108.800 -0.034 0.000 2.684 67 G HA2 0.335 4.295 3.960 0.000 0.000 0.289 67 G HA3 0.335 4.295 3.960 0.000 0.000 0.289 67 G C -1.424 173.478 174.900 0.003 0.000 1.416 67 G CA -1.111 43.978 45.100 -0.019 0.000 1.235 67 G HN 0.749 nan 8.290 nan 0.000 0.576 68 K N 2.224 122.627 120.400 0.006 0.000 2.166 68 K HA -0.033 4.287 4.320 0.000 0.000 0.258 68 K C 0.639 177.256 176.600 0.028 0.000 1.207 68 K CA 0.038 56.337 56.287 0.019 0.000 1.227 68 K CB 0.640 33.144 32.500 0.006 0.000 0.872 68 K HN 0.308 nan 8.250 nan 0.000 0.426 69 K N 3.288 123.715 120.400 0.046 0.000 3.073 69 K HA 0.433 4.753 4.320 0.000 0.000 0.232 69 K C 0.119 176.758 176.600 0.065 0.000 1.135 69 K CA 0.060 56.377 56.287 0.049 0.000 1.428 69 K CB 0.267 32.798 32.500 0.051 0.000 1.921 69 K HN 0.722 nan 8.250 nan 0.000 0.546 70 I N -1.158 119.460 120.570 0.081 0.000 2.323 70 I HA 0.156 4.326 4.170 0.000 0.000 0.314 70 I C -1.987 174.177 176.117 0.079 0.000 2.286 70 I CA -0.649 60.702 61.300 0.085 0.000 0.922 70 I CB 0.585 38.620 38.000 0.058 0.000 1.711 70 I HN 0.370 nan 8.210 nan 0.000 0.659 71 L N 3.785 125.059 121.223 0.086 0.000 2.995 71 L HA 0.376 4.716 4.340 0.000 0.000 0.281 71 L C -0.049 176.855 176.870 0.056 0.000 1.010 71 L CA -0.410 54.465 54.840 0.058 0.000 1.019 71 L CB 1.456 43.541 42.059 0.045 0.000 1.601 71 L HN 0.528 nan 8.230 nan 0.000 0.360 72 V N 0.391 120.319 119.914 0.022 0.000 2.267 72 V HA -0.114 4.006 4.120 0.000 0.000 0.228 72 V C 1.834 177.906 176.094 -0.037 0.000 1.040 72 V CA 2.409 64.705 62.300 -0.006 0.000 1.010 72 V CB -0.557 31.245 31.823 -0.034 0.000 0.649 72 V HN 1.160 nan 8.190 nan 0.000 0.464 73 S N 0.024 115.652 115.700 -0.121 0.000 4.157 73 S HA -0.455 4.015 4.470 0.000 0.000 0.521 73 S C 0.460 174.735 174.600 -0.541 0.000 1.858 73 S CA 1.594 59.584 58.200 -0.350 0.000 4.242 73 S CB -1.518 61.479 63.200 -0.338 0.000 0.300 73 S HN 0.946 nan 8.310 nan 0.000 0.454 74 K N 0.504 120.595 120.400 -0.515 0.000 7.188 74 K HA -0.106 4.214 4.320 0.000 0.000 0.734 74 K C -1.168 175.028 176.600 -0.674 0.000 2.514 74 K CA 1.200 57.270 56.287 -0.361 0.000 1.818 74 K CB -1.282 31.115 32.500 -0.172 0.000 2.025 74 K HN 0.510 nan 8.250 nan 0.000 0.292 75 F N 2.907 122.893 119.950 0.058 0.000 2.382 75 F HA 0.290 4.817 4.527 0.000 0.000 0.361 75 F C 0.654 176.481 175.800 0.045 0.000 1.109 75 F CA -0.585 57.435 58.000 0.033 0.000 1.031 75 F CB 1.524 40.524 39.000 -0.000 0.000 1.234 75 F HN 0.138 nan 8.300 nan 0.000 0.445 76 K N 3.048 123.513 120.400 0.109 0.000 2.432 76 K HA 0.599 4.919 4.320 0.000 0.000 0.226 76 K C -0.154 176.485 176.600 0.065 0.000 1.057 76 K CA -0.391 55.943 56.287 0.079 0.000 1.034 76 K CB 0.841 33.356 32.500 0.025 0.000 1.561 76 K HN 0.742 nan 8.250 nan 0.000 0.492 77 A N 3.130 125.998 122.820 0.080 0.000 2.498 77 A HA 0.138 4.458 4.320 0.000 0.000 0.239 77 A C -0.014 177.585 177.584 0.025 0.000 1.068 77 A CA 0.444 52.510 52.037 0.047 0.000 0.766 77 A CB 0.375 19.401 19.000 0.042 0.000 1.003 77 A HN 0.598 nan 8.150 nan 0.000 0.497 78 K N 2.195 122.601 120.400 0.010 0.000 2.572 78 K HA 0.507 4.827 4.320 0.000 0.000 0.263 78 K C -1.253 175.343 176.600 -0.006 0.000 0.932 78 K CA -0.425 55.858 56.287 -0.008 0.000 0.838 78 K CB 1.590 34.082 32.500 -0.013 0.000 1.366 78 K HN 0.440 nan 8.250 nan 0.000 0.425 79 V N 1.299 121.205 119.914 -0.013 0.000 4.775 79 V HA 0.269 4.389 4.120 0.000 0.000 0.152 79 V C -0.731 175.371 176.094 0.013 0.000 1.073 79 V CA 0.735 63.036 62.300 0.002 0.000 1.342 79 V CB 0.003 31.832 31.823 0.009 0.000 1.910 79 V HN 0.898 nan 8.190 nan 0.000 0.522 80 Q N -0.205 119.610 119.800 0.025 0.000 1.883 80 Q HA -0.092 4.248 4.340 0.000 0.000 0.260 80 Q C -1.631 174.419 176.000 0.084 0.000 0.660 80 Q CA 0.213 56.056 55.803 0.066 0.000 0.388 80 Q CB -2.158 26.612 28.738 0.053 0.000 0.530 80 Q HN 0.734 nan 8.270 nan 0.000 0.319 81 Y N 3.526 123.832 120.300 0.010 0.000 2.915 81 Y HA 0.722 5.272 4.550 0.000 0.000 0.350 81 Y C -1.043 174.865 175.900 0.013 0.000 1.061 81 Y CA -0.677 57.430 58.100 0.011 0.000 1.179 81 Y CB 0.552 39.017 38.460 0.009 0.000 1.180 81 Y HN 0.451 nan 8.280 nan 0.000 0.605 82 R N 5.019 125.405 120.500 -0.190 0.000 2.518 82 R HA 0.484 4.824 4.340 0.000 0.000 0.287 82 R C -1.834 174.393 176.300 -0.121 0.000 1.135 82 R CA -0.410 55.611 56.100 -0.131 0.000 0.967 82 R CB 1.062 31.346 30.300 -0.027 0.000 1.212 82 R HN 0.767 nan 8.270 nan 0.000 0.422 83 R N 2.636 123.058 120.500 -0.129 0.000 2.837 83 R HA 0.640 4.980 4.340 0.000 0.000 0.271 83 R C -0.990 175.288 176.300 -0.036 0.000 0.993 83 R CA -1.044 55.006 56.100 -0.083 0.000 0.931 83 R CB 2.429 32.657 30.300 -0.119 0.000 1.206 83 R HN 0.448 nan 8.270 nan 0.000 0.474 84 K N 0.320 120.723 120.400 0.005 0.000 2.569 84 K HA 0.212 4.532 4.320 0.000 0.000 0.259 84 K C -0.611 176.039 176.600 0.083 0.000 0.932 84 K CA -0.592 55.722 56.287 0.044 0.000 0.833 84 K CB 2.309 34.854 32.500 0.076 0.000 1.340 84 K HN 0.480 nan 8.250 nan 0.000 0.429 85 K N 0.881 121.327 120.400 0.078 0.000 2.412 85 K HA 0.091 4.411 4.320 0.000 0.000 0.201 85 K C 0.908 177.575 176.600 0.112 0.000 1.275 85 K CA 0.551 56.895 56.287 0.094 0.000 0.910 85 K CB 0.424 32.949 32.500 0.041 0.000 1.346 85 K HN 0.783 nan 8.250 nan 0.000 0.490 86 G N 3.292 112.097 108.800 0.008 0.000 2.475 86 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 86 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 86 G C -0.504 174.169 174.900 -0.380 0.000 0.678 86 G CA 1.074 46.091 45.100 -0.138 0.000 1.723 86 G HN 0.473 nan 8.290 nan 0.000 0.558 87 H N -1.126 117.999 119.070 0.091 0.000 3.361 87 H HA 0.133 4.689 4.556 0.000 0.000 0.386 87 H C -0.037 175.430 175.328 0.232 0.000 1.599 87 H CA -0.687 55.453 56.048 0.154 0.000 1.641 87 H CB 0.520 30.384 29.762 0.170 0.000 2.241 87 H HN 0.631 nan 8.280 nan 0.000 0.639 88 R N 1.904 122.554 120.500 0.249 0.000 2.474 88 R HA 0.551 4.891 4.340 0.000 0.000 0.295 88 R C -0.776 175.701 176.300 0.294 0.000 0.980 88 R CA -0.638 55.604 56.100 0.236 0.000 0.934 88 R CB 1.904 32.271 30.300 0.110 0.000 1.101 88 R HN 0.437 nan 8.270 nan 0.000 0.469 89 Q N 4.473 124.508 119.800 0.391 0.000 2.289 89 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 89 Q C -2.629 173.559 176.000 0.313 0.000 1.038 89 Q CA -1.620 54.406 55.803 0.372 0.000 0.812 89 Q CB 2.942 31.983 28.738 0.505 0.000 1.300 89 Q HN 0.491 nan 8.270 nan 0.000 0.427 90 P HA 0.150 nan 4.420 nan 0.000 0.220 90 P C -1.091 176.372 177.300 0.271 0.000 1.051 90 P CA 0.137 63.353 63.100 0.193 0.000 1.049 90 P CB 1.055 32.828 31.700 0.122 0.000 0.926 91 Y N 0.232 120.572 120.300 0.066 0.000 2.650 91 Y HA -0.168 4.382 4.550 0.000 0.000 0.025 91 Y C 0.092 176.015 175.900 0.038 0.000 1.872 91 Y CA 0.170 58.300 58.100 0.049 0.000 1.319 91 Y CB -1.654 36.840 38.460 0.058 0.000 1.976 91 Y HN 0.141 nan 8.280 nan 0.000 0.273 92 T N 5.232 119.758 114.554 -0.045 0.000 2.928 92 T HA 0.341 4.691 4.350 0.000 0.000 0.305 92 T C -0.011 174.822 174.700 0.222 0.000 1.035 92 T CA 0.484 62.614 62.100 0.051 0.000 1.145 92 T CB 0.637 69.467 68.868 -0.064 0.000 0.963 92 T HN 0.666 nan 8.240 nan 0.000 0.545 93 E N 3.763 124.054 120.200 0.152 0.000 2.299 93 E HA 0.639 4.989 4.350 0.000 0.000 0.260 93 E C -1.463 175.187 176.600 0.084 0.000 0.944 93 E CA -1.249 55.233 56.400 0.136 0.000 0.815 93 E CB 1.704 31.465 29.700 0.101 0.000 1.252 93 E HN 0.607 nan 8.360 nan 0.000 0.418 94 L N 2.265 123.530 121.223 0.070 0.000 2.439 94 L HA 0.352 4.692 4.340 0.000 0.000 0.270 94 L C -1.588 175.309 176.870 0.046 0.000 0.972 94 L CA -1.000 53.877 54.840 0.062 0.000 0.836 94 L CB 1.732 43.840 42.059 0.083 0.000 1.255 94 L HN 0.621 nan 8.230 nan 0.000 0.404 95 L N 6.119 127.365 121.223 0.039 0.000 2.282 95 L HA 0.473 4.813 4.340 0.000 0.000 0.287 95 L C -0.415 176.486 176.870 0.053 0.000 1.075 95 L CA 0.460 55.315 54.840 0.025 0.000 0.839 95 L CB 0.468 42.532 42.059 0.009 0.000 1.219 95 L HN 0.505 nan 8.230 nan 0.000 0.434 96 I N 4.103 124.695 120.570 0.038 0.000 2.783 96 I HA 0.411 4.581 4.170 0.000 0.000 0.312 96 I C -0.395 175.740 176.117 0.031 0.000 0.988 96 I CA -0.849 60.489 61.300 0.064 0.000 1.182 96 I CB 1.621 39.615 38.000 -0.010 0.000 1.368 96 I HN 0.529 nan 8.210 nan 0.000 0.511 97 K N 4.860 125.286 120.400 0.042 0.000 2.637 97 K HA 0.258 4.578 4.320 0.000 0.000 0.248 97 K C -0.939 175.671 176.600 0.015 0.000 0.971 97 K CA -0.618 55.682 56.287 0.023 0.000 0.858 97 K CB 1.092 33.611 32.500 0.031 0.000 1.170 97 K HN 0.413 nan 8.250 nan 0.000 0.443 98 E N 5.798 126.000 120.200 0.003 0.000 2.250 98 E HA 0.243 4.593 4.350 0.000 0.000 0.269 98 E C -0.368 176.236 176.600 0.007 0.000 1.018 98 E CA -0.504 55.895 56.400 -0.002 0.000 0.873 98 E CB 0.778 30.470 29.700 -0.013 0.000 1.134 98 E HN 0.537 nan 8.360 nan 0.000 0.403 99 I N 0.670 121.243 120.570 0.006 0.000 3.366 99 I HA 0.146 4.316 4.170 0.000 0.000 0.267 99 I C 0.989 177.113 176.117 0.012 0.000 1.149 99 I CA 0.620 61.926 61.300 0.009 0.000 1.436 99 I CB -0.547 37.458 38.000 0.007 0.000 1.379 99 I HN 0.662 nan 8.210 nan 0.000 0.460 100 R N 0.002 120.508 120.500 0.011 0.000 2.764 100 R HA 0.684 5.024 4.340 0.000 0.000 0.270 100 R C -0.167 176.144 176.300 0.018 0.000 1.014 100 R CA -0.710 55.400 56.100 0.015 0.000 0.904 100 R CB 0.927 31.234 30.300 0.012 0.000 1.236 100 R HN -0.027 nan 8.270 nan 0.000 0.466 101 G N 0.000 108.816 108.800 0.026 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 45.119 45.100 0.031 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925