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 2wrr_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 0.000 176.460 176.300 0.267 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 F N -0.365 119.591 119.950 0.010 0.000 2.919 2 F HA 0.571 5.098 4.527 -0.000 0.000 0.330 2 F C -1.902 173.907 175.800 0.015 0.000 1.136 2 F CA -0.248 57.760 58.000 0.012 0.000 0.901 2 F CB 0.783 39.790 39.000 0.011 0.000 1.321 2 F HN 0.588 nan 8.300 nan 0.000 0.449 3 A N 2.632 125.179 122.820 -0.455 0.000 2.583 3 A HA 0.824 5.144 4.320 -0.000 0.000 0.292 3 A C -2.188 175.205 177.584 -0.319 0.000 1.045 3 A CA -0.492 51.398 52.037 -0.245 0.000 0.672 3 A CB 1.299 20.224 19.000 -0.126 0.000 1.283 3 A HN 0.787 nan 8.150 nan 0.000 0.419 4 I N 0.852 121.341 120.570 -0.135 0.000 2.610 4 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 4 I C -0.999 175.100 176.117 -0.031 0.000 1.163 4 I CA -0.871 60.377 61.300 -0.087 0.000 1.044 4 I CB 2.071 40.040 38.000 -0.051 0.000 1.251 4 I HN 0.678 nan 8.210 nan 0.000 0.424 5 V N 6.116 126.028 119.914 -0.004 0.000 3.147 5 V HA 0.520 4.640 4.120 -0.000 0.000 0.306 5 V C -1.489 174.615 176.094 0.015 0.000 1.209 5 V CA -0.571 61.738 62.300 0.015 0.000 1.023 5 V CB 2.631 34.475 31.823 0.034 0.000 1.059 5 V HN 0.758 nan 8.190 nan 0.000 0.435 6 K N 2.726 123.129 120.400 0.005 0.000 2.316 6 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 6 K C -1.187 175.433 176.600 0.034 0.000 1.025 6 K CA -0.112 56.164 56.287 -0.018 0.000 0.896 6 K CB 1.290 33.768 32.500 -0.035 0.000 1.124 6 K HN 0.832 nan 8.250 nan 0.000 0.451 7 T N 2.319 116.923 114.554 0.084 0.000 3.103 7 T HA 0.451 4.801 4.350 -0.000 0.000 0.352 7 T C -0.166 174.619 174.700 0.142 0.000 1.048 7 T CA 0.324 62.497 62.100 0.122 0.000 1.175 7 T CB 0.154 69.116 68.868 0.157 0.000 1.029 7 T HN 0.819 nan 8.240 nan 0.000 0.498 8 G N 2.158 111.003 108.800 0.074 0.000 2.468 8 G HA2 0.263 4.223 3.960 -0.000 0.000 0.143 8 G HA3 0.263 4.223 3.960 -0.000 0.000 0.143 8 G C 0.998 175.912 174.900 0.024 0.000 1.065 8 G CA 0.297 45.439 45.100 0.069 0.000 0.776 8 G HN 1.879 nan 8.290 nan 0.000 0.486 9 G N -0.809 107.990 108.800 -0.001 0.000 2.244 9 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.274 9 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.274 9 G C 0.266 175.125 174.900 -0.069 0.000 1.002 9 G CA 1.497 46.582 45.100 -0.025 0.000 0.740 9 G HN 1.234 nan 8.290 nan 0.000 0.516 10 K N -0.244 120.084 120.400 -0.120 0.000 2.535 10 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 10 K C 0.015 176.289 176.600 -0.543 0.000 0.942 10 K CA -0.790 55.325 56.287 -0.288 0.000 0.798 10 K CB 1.666 34.009 32.500 -0.262 0.000 1.267 10 K HN 0.436 nan 8.250 nan 0.000 0.434 11 Q N 1.914 121.371 119.800 -0.572 0.000 2.204 11 Q HA 0.549 4.889 4.340 -0.000 0.000 0.254 11 Q C -0.908 174.623 176.000 -0.780 0.000 0.981 11 Q CA -0.663 54.822 55.803 -0.529 0.000 0.897 11 Q CB 1.237 29.841 28.738 -0.223 0.000 1.273 11 Q HN 0.550 nan 8.270 nan 0.000 0.464 12 Y N -1.181 119.092 120.300 -0.045 0.000 3.071 12 Y HA 0.518 5.068 4.550 -0.000 0.000 0.301 12 Y C -0.816 175.021 175.900 -0.105 0.000 1.657 12 Y CA -1.360 56.703 58.100 -0.061 0.000 1.078 12 Y CB 1.434 39.858 38.460 -0.059 0.000 1.465 12 Y HN 0.663 nan 8.280 nan 0.000 0.496 13 R N 1.481 122.017 120.500 0.060 0.000 2.439 13 R HA 0.750 5.090 4.340 -0.000 0.000 0.310 13 R C -1.942 174.263 176.300 -0.158 0.000 0.955 13 R CA -0.611 55.395 56.100 -0.158 0.000 0.853 13 R CB 1.235 31.418 30.300 -0.196 0.000 1.171 13 R HN 0.584 nan 8.270 nan 0.000 0.449 14 V N -0.167 119.620 119.914 -0.212 0.000 2.960 14 V HA 0.743 4.863 4.120 -0.000 0.000 0.315 14 V C -0.420 175.594 176.094 -0.132 0.000 1.087 14 V CA -0.784 61.433 62.300 -0.138 0.000 0.982 14 V CB 1.973 33.749 31.823 -0.078 0.000 1.039 14 V HN 0.943 nan 8.190 nan 0.000 0.437 15 E N 0.777 120.934 120.200 -0.071 0.000 2.442 15 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 15 E C -2.669 173.918 176.600 -0.023 0.000 1.082 15 E CA -1.615 54.764 56.400 -0.034 0.000 0.861 15 E CB 2.187 31.879 29.700 -0.013 0.000 1.462 15 E HN 0.494 nan 8.360 nan 0.000 0.458 16 P HA -0.234 nan 4.420 nan 0.000 0.233 16 P C 0.045 177.337 177.300 -0.015 0.000 0.947 16 P CA 1.233 64.328 63.100 -0.008 0.000 1.064 16 P CB -0.176 31.524 31.700 -0.001 0.000 0.664 17 G N -0.346 108.447 108.800 -0.012 0.000 2.338 17 G HA2 0.532 4.492 3.960 -0.000 0.000 0.295 17 G HA3 0.532 4.492 3.960 -0.000 0.000 0.295 17 G C -0.248 174.638 174.900 -0.022 0.000 1.132 17 G CA -0.191 44.900 45.100 -0.016 0.000 0.922 17 G HN 0.475 nan 8.290 nan 0.000 0.427 18 L N -0.302 120.903 121.223 -0.031 0.000 2.241 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.316 18 L C -0.919 175.916 176.870 -0.058 0.000 0.594 18 L CA -0.933 53.882 54.840 -0.041 0.000 1.185 18 L CB -0.233 41.799 42.059 -0.044 0.000 1.703 18 L HN 0.765 nan 8.230 nan 0.000 0.333 19 K N 0.646 120.996 120.400 -0.084 0.000 5.663 19 K HA 0.039 4.359 4.320 -0.000 0.000 0.861 19 K C -0.773 175.740 176.600 -0.145 0.000 2.175 19 K CA 0.764 56.974 56.287 -0.128 0.000 1.596 19 K CB -0.934 31.498 32.500 -0.112 0.000 2.697 19 K HN 0.656 nan 8.250 nan 0.000 0.196 20 L N 3.252 124.351 121.223 -0.207 0.000 2.615 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.155 20 L C 1.348 178.047 176.870 -0.286 0.000 1.194 20 L CA 0.163 54.864 54.840 -0.231 0.000 1.826 20 L CB -0.458 41.446 42.059 -0.260 0.000 2.324 20 L HN 0.680 nan 8.230 nan 0.000 0.520 21 R N -0.817 119.420 120.500 -0.439 0.000 2.652 21 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 21 R C 0.389 176.492 176.300 -0.328 0.000 1.162 21 R CA 0.301 56.058 56.100 -0.572 0.000 1.199 21 R CB 0.181 29.739 30.300 -1.237 0.000 1.166 21 R HN 0.490 nan 8.270 nan 0.000 0.597 22 V N -4.688 115.150 119.914 -0.127 0.000 3.623 22 V HA 0.271 4.391 4.120 -0.000 0.000 0.283 22 V C -1.010 175.155 176.094 0.118 0.000 1.643 22 V CA -0.623 61.654 62.300 -0.037 0.000 1.121 22 V CB -0.247 31.568 31.823 -0.012 0.000 0.933 22 V HN 0.652 nan 8.190 nan 0.000 0.420 23 E N 1.378 121.669 120.200 0.152 0.000 7.494 23 E HA -0.101 4.249 4.350 -0.000 0.000 0.356 23 E C -0.255 176.416 176.600 0.119 0.000 0.670 23 E CA 0.473 56.974 56.400 0.167 0.000 1.219 23 E CB -0.340 29.443 29.700 0.137 0.000 0.933 23 E HN 0.619 nan 8.360 nan 0.000 0.264 24 K N 0.827 121.272 120.400 0.076 0.000 2.467 24 K HA -0.141 4.179 4.320 -0.000 0.000 0.249 24 K C 0.379 176.968 176.600 -0.017 0.000 1.077 24 K CA 1.096 57.358 56.287 -0.042 0.000 1.115 24 K CB 0.004 32.454 32.500 -0.084 0.000 0.707 24 K HN 0.499 nan 8.250 nan 0.000 0.422 25 L N 1.896 123.077 121.223 -0.070 0.000 2.641 25 L HA 0.107 4.447 4.340 -0.000 0.000 0.261 25 L C -0.261 176.627 176.870 0.030 0.000 0.926 25 L CA -0.811 54.042 54.840 0.021 0.000 0.917 25 L CB 2.031 44.150 42.059 0.099 0.000 1.361 25 L HN 0.594 nan 8.230 nan 0.000 0.417 26 D N 2.275 122.689 120.400 0.024 0.000 2.425 26 D HA 0.591 5.231 4.640 -0.000 0.000 0.247 26 D C 0.077 176.441 176.300 0.106 0.000 1.147 26 D CA 1.185 55.217 54.000 0.052 0.000 0.879 26 D CB 1.558 42.372 40.800 0.024 0.000 1.179 26 D HN 0.758 nan 8.370 nan 0.000 0.456 27 A N 3.809 126.723 122.820 0.156 0.000 3.921 27 A HA 0.270 4.590 4.320 -0.000 0.000 0.080 27 A C -1.114 176.528 177.584 0.096 0.000 1.319 27 A CA -0.499 51.602 52.037 0.106 0.000 1.680 27 A CB 0.362 19.413 19.000 0.086 0.000 1.779 27 A HN 0.533 nan 8.150 nan 0.000 0.798 28 E N -0.623 119.581 120.200 0.006 0.000 2.437 28 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 28 E C -2.369 174.113 176.600 -0.195 0.000 1.044 28 E CA -1.140 55.211 56.400 -0.082 0.000 0.826 28 E CB 2.511 32.187 29.700 -0.039 0.000 1.358 28 E HN 0.326 nan 8.360 nan 0.000 0.459 29 P HA -0.047 nan 4.420 nan 0.000 0.222 29 P C 0.726 177.961 177.300 -0.109 0.000 1.153 29 P CA 0.893 63.873 63.100 -0.200 0.000 0.798 29 P CB 0.235 31.836 31.700 -0.166 0.000 0.796 30 G N -0.558 108.195 108.800 -0.077 0.000 3.702 30 G HA2 0.474 4.434 3.960 -0.000 0.000 0.288 30 G HA3 0.474 4.434 3.960 -0.000 0.000 0.288 30 G C 0.011 174.889 174.900 -0.036 0.000 1.193 30 G CA 0.043 45.114 45.100 -0.048 0.000 0.952 30 G HN 0.435 nan 8.290 nan 0.000 0.544 31 A N 0.223 123.020 122.820 -0.039 0.000 2.353 31 A HA 0.737 5.057 4.320 -0.000 0.000 0.299 31 A C 0.146 177.720 177.584 -0.016 0.000 1.089 31 A CA -0.392 51.633 52.037 -0.021 0.000 0.736 31 A CB 1.160 20.152 19.000 -0.013 0.000 1.195 31 A HN 0.082 nan 8.150 nan 0.000 0.447 32 T N 1.481 116.030 114.554 -0.008 0.000 2.898 32 T HA 0.476 4.826 4.350 -0.000 0.000 0.301 32 T C 0.363 175.066 174.700 0.006 0.000 1.049 32 T CA 0.234 62.332 62.100 -0.003 0.000 1.095 32 T CB 0.920 69.787 68.868 -0.002 0.000 0.976 32 T HN 1.511 nan 8.240 nan 0.000 0.539 33 V N 0.147 120.068 119.914 0.012 0.000 2.656 33 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 33 V C -0.645 175.460 176.094 0.018 0.000 1.051 33 V CA -1.008 61.304 62.300 0.020 0.000 0.893 33 V CB 1.930 33.773 31.823 0.033 0.000 0.999 33 V HN 0.893 nan 8.190 nan 0.000 0.426 34 E N 3.888 124.099 120.200 0.019 0.000 2.166 34 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 34 E C -1.158 175.454 176.600 0.021 0.000 0.941 34 E CA -0.907 55.502 56.400 0.017 0.000 0.784 34 E CB 1.677 31.385 29.700 0.013 0.000 1.115 34 E HN 0.748 nan 8.360 nan 0.000 0.399 35 L N 7.361 128.597 121.223 0.021 0.000 2.843 35 L HA 0.231 4.571 4.340 -0.000 0.000 0.234 35 L C -1.702 175.179 176.870 0.018 0.000 1.264 35 L CA -1.705 53.149 54.840 0.024 0.000 1.052 35 L CB -0.072 42.005 42.059 0.031 0.000 1.372 35 L HN 0.492 nan 8.230 nan 0.000 0.466 36 P HA -0.197 nan 4.420 nan 0.000 0.219 36 P C 0.840 178.147 177.300 0.012 0.000 1.149 36 P CA 1.092 64.200 63.100 0.013 0.000 0.835 36 P CB -0.157 31.550 31.700 0.012 0.000 0.778 37 V N -1.164 118.757 119.914 0.012 0.000 2.416 37 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 37 V C 0.170 176.270 176.094 0.009 0.000 1.007 37 V CA 0.224 62.530 62.300 0.009 0.000 1.102 37 V CB -1.001 30.828 31.823 0.009 0.000 1.035 37 V HN -0.036 nan 8.190 nan 0.000 0.473 38 L N 6.045 127.272 121.223 0.007 0.000 2.482 38 L HA 0.606 4.946 4.340 -0.000 0.000 0.263 38 L C -1.408 175.467 176.870 0.008 0.000 0.957 38 L CA -0.679 54.165 54.840 0.007 0.000 0.836 38 L CB 2.206 44.270 42.059 0.009 0.000 1.324 38 L HN 0.517 nan 8.230 nan 0.000 0.406 39 L N 5.546 126.773 121.223 0.007 0.000 2.362 39 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 39 L C -0.190 176.700 176.870 0.033 0.000 0.998 39 L CA -0.865 53.985 54.840 0.017 0.000 0.820 39 L CB 1.294 43.359 42.059 0.011 0.000 1.270 39 L HN 0.571 nan 8.230 nan 0.000 0.415 40 L N 1.312 122.565 121.223 0.051 0.000 0.587 40 L HA -0.118 4.222 4.340 -0.000 0.000 0.356 40 L C 0.528 177.459 176.870 0.101 0.000 0.981 40 L CA 1.145 56.038 54.840 0.088 0.000 1.223 40 L CB -1.482 40.661 42.059 0.138 0.000 0.020 40 L HN 1.023 nan 8.230 nan 0.000 0.091 41 G N -0.899 107.987 108.800 0.144 0.000 3.003 41 G HA2 0.630 4.590 3.960 -0.000 0.000 0.243 41 G HA3 0.630 4.590 3.960 -0.000 0.000 0.243 41 G C 0.593 175.627 174.900 0.225 0.000 1.176 41 G CA 0.408 45.598 45.100 0.150 0.000 0.812 41 G HN 1.069 nan 8.290 nan 0.000 0.584 42 G N -0.956 107.937 108.800 0.154 0.000 2.576 42 G HA2 0.202 4.162 3.960 -0.000 0.000 0.210 42 G HA3 0.202 4.162 3.960 -0.000 0.000 0.210 42 G C 0.752 175.673 174.900 0.035 0.000 1.143 42 G CA 0.439 45.612 45.100 0.122 0.000 0.819 42 G HN 0.355 nan 8.290 nan 0.000 0.534 43 E N 0.772 120.992 120.200 0.034 0.000 2.370 43 E HA 0.191 4.541 4.350 -0.000 0.000 0.194 43 E C -0.148 176.457 176.600 0.008 0.000 1.057 43 E CA -0.146 56.261 56.400 0.012 0.000 1.011 43 E CB -0.062 29.646 29.700 0.014 0.000 1.132 43 E HN 0.455 nan 8.360 nan 0.000 0.450 44 K N -1.193 119.215 120.400 0.012 0.000 3.241 44 K HA -0.112 4.208 4.320 -0.000 0.000 0.268 44 K C 0.791 177.405 176.600 0.024 0.000 1.180 44 K CA 0.596 56.890 56.287 0.011 0.000 0.801 44 K CB -2.274 30.225 32.500 -0.002 0.000 1.304 44 K HN 0.043 nan 8.250 nan 0.000 0.496 45 T N -0.159 114.419 114.554 0.040 0.000 2.684 45 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 45 T C 1.045 175.764 174.700 0.032 0.000 1.036 45 T CA 1.095 63.218 62.100 0.038 0.000 1.148 45 T CB -0.090 68.808 68.868 0.050 0.000 0.863 45 T HN 0.613 nan 8.240 nan 0.000 0.436 46 V N 2.497 122.434 119.914 0.037 0.000 4.079 46 V HA -0.160 3.960 4.120 -0.000 0.000 0.492 46 V C 0.288 176.396 176.094 0.024 0.000 0.683 46 V CA -0.060 62.258 62.300 0.030 0.000 1.948 46 V CB -0.746 31.089 31.823 0.020 0.000 2.331 46 V HN 0.498 nan 8.190 nan 0.000 0.505 47 V N 6.536 126.465 119.914 0.025 0.000 2.180 47 V HA 0.506 4.626 4.120 -0.000 0.000 0.238 47 V C 1.910 178.012 176.094 0.013 0.000 1.337 47 V CA 0.575 62.886 62.300 0.018 0.000 1.338 47 V CB -0.294 31.538 31.823 0.016 0.000 1.431 47 V HN 1.606 nan 8.190 nan 0.000 0.498 48 G N 5.074 113.882 108.800 0.012 0.000 2.783 48 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.225 48 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.225 48 G C 0.819 175.723 174.900 0.007 0.000 1.191 48 G CA 1.932 47.038 45.100 0.009 0.000 0.774 48 G HN 1.004 nan 8.290 nan 0.000 0.632 49 T N -2.546 112.012 114.554 0.007 0.000 2.855 49 T HA 0.576 4.926 4.350 -0.000 0.000 0.275 49 T C -1.275 173.428 174.700 0.005 0.000 1.022 49 T CA -0.700 61.403 62.100 0.005 0.000 0.977 49 T CB 1.155 70.026 68.868 0.004 0.000 1.559 49 T HN 0.009 nan 8.240 nan 0.000 0.600 50 P HA -0.191 nan 4.420 nan 0.000 0.216 50 P C 0.936 178.238 177.300 0.004 0.000 0.860 50 P CA 1.275 64.376 63.100 0.002 0.000 1.042 50 P CB -0.436 31.265 31.700 0.001 0.000 0.716 51 V N -2.511 117.406 119.914 0.005 0.000 5.444 51 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 51 V C 0.895 176.995 176.094 0.010 0.000 1.471 51 V CA -0.209 62.096 62.300 0.007 0.000 0.701 51 V CB 0.507 32.334 31.823 0.006 0.000 1.362 51 V HN -0.035 nan 8.190 nan 0.000 0.406 52 V N -0.164 119.757 119.914 0.011 0.000 2.793 52 V HA 0.293 4.413 4.120 -0.000 0.000 0.361 52 V C 0.902 177.003 176.094 0.011 0.000 1.298 52 V CA 0.279 62.586 62.300 0.012 0.000 1.343 52 V CB -0.803 31.030 31.823 0.016 0.000 1.410 52 V HN 0.851 nan 8.190 nan 0.000 0.656 53 E N 1.876 122.081 120.200 0.009 0.000 2.917 53 E HA -0.333 4.017 4.350 -0.000 0.000 0.214 53 E C 1.379 177.984 176.600 0.009 0.000 0.927 53 E CA 2.125 58.530 56.400 0.008 0.000 1.634 53 E CB -0.932 28.772 29.700 0.007 0.000 1.587 53 E HN 0.802 nan 8.360 nan 0.000 0.442 54 G N 0.680 109.486 108.800 0.009 0.000 3.197 54 G HA2 0.384 4.344 3.960 -0.000 0.000 0.257 54 G HA3 0.384 4.344 3.960 -0.000 0.000 0.257 54 G C -0.532 174.375 174.900 0.011 0.000 0.835 54 G CA 0.461 45.566 45.100 0.009 0.000 2.001 54 G HN 0.492 nan 8.290 nan 0.000 0.625 55 A N 0.020 122.847 122.820 0.011 0.000 2.586 55 A HA 0.932 5.252 4.320 -0.000 0.000 0.290 55 A C -0.210 177.380 177.584 0.011 0.000 1.086 55 A CA 0.101 52.145 52.037 0.012 0.000 0.665 55 A CB 1.230 20.238 19.000 0.014 0.000 1.279 55 A HN 1.793 nan 8.150 nan 0.000 0.423 56 S N -1.539 114.168 115.700 0.011 0.000 2.655 56 S HA 0.675 5.145 4.470 -0.000 0.000 0.263 56 S C -1.690 172.916 174.600 0.010 0.000 1.091 56 S CA -0.035 58.172 58.200 0.011 0.000 0.865 56 S CB 0.536 63.743 63.200 0.011 0.000 1.146 56 S HN 2.360 nan 8.310 nan 0.000 0.482 57 V N 0.823 120.743 119.914 0.010 0.000 2.891 57 V HA 0.674 4.793 4.120 -0.000 0.000 0.304 57 V C -0.759 175.340 176.094 0.008 0.000 1.171 57 V CA -0.482 61.822 62.300 0.007 0.000 0.943 57 V CB 1.724 33.550 31.823 0.004 0.000 1.037 57 V HN 1.136 nan 8.190 nan 0.000 0.427 58 V N 4.574 124.491 119.914 0.005 0.000 3.185 58 V HA 0.869 4.989 4.120 -0.000 0.000 0.305 58 V C 0.541 176.637 176.094 0.003 0.000 1.090 58 V CA 0.597 62.900 62.300 0.005 0.000 1.107 58 V CB 1.376 33.201 31.823 0.003 0.000 1.061 58 V HN 1.671 nan 8.190 nan 0.000 0.480 59 A N 2.459 125.281 122.820 0.003 0.000 2.541 59 A HA 0.504 4.824 4.320 -0.000 0.000 0.312 59 A C -0.887 176.698 177.584 0.002 0.000 1.025 59 A CA -0.603 51.435 52.037 0.001 0.000 0.887 59 A CB 0.678 19.681 19.000 0.005 0.000 1.189 59 A HN 0.821 nan 8.150 nan 0.000 0.377 60 E N 1.408 121.606 120.200 -0.003 0.000 2.214 60 E HA 0.630 4.980 4.350 -0.000 0.000 0.274 60 E C 0.001 176.595 176.600 -0.010 0.000 0.977 60 E CA -0.680 55.715 56.400 -0.008 0.000 0.827 60 E CB 1.810 31.503 29.700 -0.012 0.000 1.130 60 E HN 1.444 nan 8.360 nan 0.000 0.394 61 V N 3.522 123.424 119.914 -0.020 0.000 2.583 61 V HA 0.142 4.262 4.120 -0.000 0.000 0.287 61 V C 0.490 176.557 176.094 -0.045 0.000 1.051 61 V CA -0.426 61.855 62.300 -0.032 0.000 1.010 61 V CB 1.073 32.850 31.823 -0.077 0.000 0.988 61 V HN 0.770 nan 8.190 nan 0.000 0.478 62 L N 4.506 125.714 121.223 -0.025 0.000 2.592 62 L HA 0.458 4.798 4.340 -0.000 0.000 0.227 62 L C 1.086 177.933 176.870 -0.038 0.000 1.127 62 L CA 1.329 56.157 54.840 -0.021 0.000 0.884 62 L CB -0.698 41.364 42.059 0.005 0.000 1.065 62 L HN 1.274 nan 8.230 nan 0.000 0.457 63 G N -0.340 108.408 108.800 -0.087 0.000 3.226 63 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 63 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 63 G C -0.090 174.764 174.900 -0.076 0.000 1.207 63 G CA -0.862 44.156 45.100 -0.137 0.000 0.877 63 G HN 0.159 nan 8.290 nan 0.000 0.585 64 H N 0.310 119.347 119.070 -0.054 0.000 1.879 64 H HA 0.612 5.168 4.556 -0.000 0.000 0.344 64 H C 1.435 176.623 175.328 -0.233 0.000 2.156 64 H CA 1.411 57.388 56.048 -0.118 0.000 1.327 64 H CB 0.170 29.873 29.762 -0.098 0.000 1.598 64 H HN 1.858 nan 8.280 nan 0.000 0.459 65 G N -1.285 107.405 108.800 -0.184 0.000 2.513 65 G HA2 0.292 4.252 3.960 -0.000 0.000 0.182 65 G HA3 0.292 4.252 3.960 -0.000 0.000 0.182 65 G C -1.187 173.482 174.900 -0.385 0.000 1.190 65 G CA -0.627 44.286 45.100 -0.312 0.000 0.987 65 G HN 0.537 nan 8.290 nan 0.000 0.479 66 R N 0.101 120.356 120.500 -0.409 0.000 2.867 66 R HA 0.496 4.836 4.340 -0.000 0.000 0.288 66 R C 0.574 176.794 176.300 -0.134 0.000 1.360 66 R CA 0.135 56.077 56.100 -0.263 0.000 1.042 66 R CB 0.813 31.023 30.300 -0.149 0.000 1.287 66 R HN 1.243 nan 8.270 nan 0.000 0.404 67 G N 2.249 111.062 108.800 0.022 0.000 2.680 67 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.274 67 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.274 67 G C -0.191 174.752 174.900 0.072 0.000 1.292 67 G CA -0.192 45.058 45.100 0.250 0.000 1.007 67 G HN 0.401 nan 8.290 nan 0.000 0.578 68 K N -0.580 119.864 120.400 0.072 0.000 2.219 68 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 68 K C 0.419 177.022 176.600 0.005 0.000 1.008 68 K CA -0.200 56.105 56.287 0.031 0.000 0.928 68 K CB 0.681 33.203 32.500 0.036 0.000 0.983 68 K HN 0.424 nan 8.250 nan 0.000 0.484 69 K N 3.101 123.503 120.400 0.003 0.000 2.201 69 K HA 0.315 4.635 4.320 -0.000 0.000 0.278 69 K C -0.518 176.111 176.600 0.049 0.000 1.027 69 K CA -0.434 55.858 56.287 0.008 0.000 0.909 69 K CB 0.462 32.964 32.500 0.003 0.000 1.062 69 K HN 0.527 nan 8.250 nan 0.000 0.465 70 I N 3.228 123.859 120.570 0.100 0.000 3.076 70 I HA 0.446 4.616 4.170 -0.000 0.000 0.313 70 I C -0.500 175.671 176.117 0.091 0.000 1.053 70 I CA -1.349 60.014 61.300 0.105 0.000 1.048 70 I CB 1.278 39.369 38.000 0.152 0.000 1.264 70 I HN 0.453 nan 8.210 nan 0.000 0.498 71 L N 2.740 124.000 121.223 0.061 0.000 2.439 71 L HA 0.459 4.799 4.340 -0.000 0.000 0.270 71 L C -0.934 175.954 176.870 0.030 0.000 0.972 71 L CA -0.796 54.070 54.840 0.044 0.000 0.836 71 L CB 2.063 44.138 42.059 0.026 0.000 1.255 71 L HN 0.392 nan 8.230 nan 0.000 0.404 72 V N 0.771 120.701 119.914 0.027 0.000 2.439 72 V HA 0.570 4.690 4.120 -0.000 0.000 0.282 72 V C 0.260 176.364 176.094 0.017 0.000 1.039 72 V CA -0.295 62.016 62.300 0.018 0.000 0.913 72 V CB 1.406 33.234 31.823 0.009 0.000 0.983 72 V HN 0.776 nan 8.190 nan 0.000 0.460 73 S N 3.445 119.160 115.700 0.025 0.000 2.327 73 S HA 0.357 4.827 4.470 -0.000 0.000 0.203 73 S C 0.111 174.759 174.600 0.081 0.000 1.326 73 S CA -0.755 57.460 58.200 0.024 0.000 1.248 73 S CB -0.410 62.789 63.200 -0.001 0.000 1.199 73 S HN 0.851 nan 8.310 nan 0.000 0.422 74 K N 1.828 122.278 120.400 0.084 0.000 2.451 74 K HA 0.309 4.629 4.320 -0.000 0.000 0.280 74 K C -0.506 176.221 176.600 0.211 0.000 1.020 74 K CA 0.271 56.642 56.287 0.141 0.000 1.008 74 K CB 0.195 32.769 32.500 0.124 0.000 0.917 74 K HN 0.521 nan 8.250 nan 0.000 0.478 75 F N 0.794 120.783 119.950 0.066 0.000 2.650 75 F HA 0.362 4.889 4.527 -0.000 0.000 0.310 75 F C -1.753 174.146 175.800 0.165 0.000 1.112 75 F CA -1.037 57.019 58.000 0.092 0.000 0.986 75 F CB 1.369 40.362 39.000 -0.011 0.000 1.285 75 F HN 0.204 nan 8.300 nan 0.000 0.440 76 K N 4.233 124.383 120.400 -0.417 0.000 2.307 76 K HA 0.752 5.072 4.320 -0.000 0.000 0.263 76 K C -0.319 175.826 176.600 -0.757 0.000 0.973 76 K CA -0.919 55.013 56.287 -0.592 0.000 0.846 76 K CB 1.905 34.279 32.500 -0.210 0.000 1.100 76 K HN 0.879 nan 8.250 nan 0.000 0.438 77 A N 3.064 125.363 122.820 -0.868 0.000 2.483 77 A HA 0.094 4.414 4.320 -0.000 0.000 0.238 77 A C -0.176 177.348 177.584 -0.099 0.000 1.070 77 A CA 0.278 52.122 52.037 -0.323 0.000 0.770 77 A CB -0.130 18.807 19.000 -0.106 0.000 1.008 77 A HN 0.900 nan 8.150 nan 0.000 0.497 78 K N 0.053 120.472 120.400 0.033 0.000 3.241 78 K HA -0.100 4.220 4.320 -0.000 0.000 0.270 78 K C -0.106 176.510 176.600 0.026 0.000 1.118 78 K CA 0.623 56.929 56.287 0.031 0.000 0.792 78 K CB -1.582 30.921 32.500 0.004 0.000 1.283 78 K HN 0.715 nan 8.250 nan 0.000 0.480 79 V N -0.942 119.014 119.914 0.070 0.000 3.524 79 V HA -0.038 4.082 4.120 -0.000 0.000 0.257 79 V C 0.486 176.664 176.094 0.139 0.000 1.775 79 V CA 0.403 62.749 62.300 0.078 0.000 1.072 79 V CB 0.532 32.388 31.823 0.055 0.000 0.940 79 V HN 0.514 nan 8.190 nan 0.000 0.357 80 Q N -0.234 119.672 119.800 0.177 0.000 2.487 80 Q HA -0.259 4.081 4.340 -0.000 0.000 0.279 80 Q C -0.427 175.705 176.000 0.218 0.000 1.228 80 Q CA 1.067 56.978 55.803 0.180 0.000 0.873 80 Q CB -1.405 27.400 28.738 0.112 0.000 1.260 80 Q HN 0.822 nan 8.270 nan 0.000 0.471 81 Y N 0.037 120.420 120.300 0.138 0.000 2.356 81 Y HA 0.585 5.135 4.550 -0.000 0.000 0.334 81 Y C -0.447 175.581 175.900 0.214 0.000 0.958 81 Y CA -0.804 57.368 58.100 0.119 0.000 1.196 81 Y CB 0.797 39.290 38.460 0.055 0.000 1.137 81 Y HN -0.011 nan 8.280 nan 0.000 0.485 82 R N 4.666 124.934 120.500 -0.386 0.000 2.621 82 R HA 0.620 4.960 4.340 -0.000 0.000 0.284 82 R C -1.167 174.880 176.300 -0.423 0.000 0.998 82 R CA -0.937 54.979 56.100 -0.307 0.000 0.895 82 R CB 1.527 31.765 30.300 -0.103 0.000 1.195 82 R HN 0.583 nan 8.270 nan 0.000 0.450 83 R N 1.298 121.607 120.500 -0.319 0.000 2.888 83 R HA 0.629 4.969 4.340 -0.000 0.000 0.266 83 R C -0.991 175.256 176.300 -0.088 0.000 1.020 83 R CA -0.989 54.990 56.100 -0.200 0.000 0.963 83 R CB 2.207 32.404 30.300 -0.171 0.000 1.197 83 R HN 0.557 nan 8.270 nan 0.000 0.481 84 K N 1.122 121.490 120.400 -0.054 0.000 2.557 84 K HA 0.366 4.686 4.320 -0.000 0.000 0.257 84 K C -1.278 175.318 176.600 -0.007 0.000 0.933 84 K CA -0.435 55.836 56.287 -0.027 0.000 0.820 84 K CB 2.218 34.696 32.500 -0.037 0.000 1.330 84 K HN 0.437 nan 8.250 nan 0.000 0.432 85 K N 0.388 120.794 120.400 0.009 0.000 2.378 85 K HA 0.617 4.937 4.320 -0.000 0.000 0.244 85 K C -0.789 175.835 176.600 0.040 0.000 1.039 85 K CA -1.203 55.099 56.287 0.026 0.000 0.863 85 K CB 2.069 34.590 32.500 0.035 0.000 1.326 85 K HN 0.672 nan 8.250 nan 0.000 0.460 86 G N 1.015 109.848 108.800 0.055 0.000 2.782 86 G HA2 0.275 4.235 3.960 -0.000 0.000 0.289 86 G HA3 0.275 4.235 3.960 -0.000 0.000 0.289 86 G C -1.879 173.083 174.900 0.103 0.000 1.463 86 G CA -0.152 44.985 45.100 0.061 0.000 1.019 86 G HN 0.545 nan 8.290 nan 0.000 0.536 87 H N 2.490 121.567 119.070 0.011 0.000 2.551 87 H HA 0.555 5.111 4.556 -0.000 0.000 0.321 87 H C -0.223 175.117 175.328 0.021 0.000 1.028 87 H CA -0.772 55.286 56.048 0.016 0.000 1.215 87 H CB 0.898 30.672 29.762 0.020 0.000 1.414 87 H HN 0.234 nan 8.280 nan 0.000 0.480 88 R N 4.577 124.841 120.500 -0.394 0.000 2.272 88 R HA 0.127 4.467 4.340 -0.000 0.000 0.323 88 R C -0.454 175.592 176.300 -0.423 0.000 1.002 88 R CA -0.851 55.062 56.100 -0.312 0.000 0.900 88 R CB 1.298 31.511 30.300 -0.146 0.000 1.151 88 R HN 0.712 nan 8.270 nan 0.000 0.507 89 Q N 3.649 123.203 119.800 -0.410 0.000 2.364 89 Q HA 0.050 4.390 4.340 -0.000 0.000 0.263 89 Q C -2.128 173.882 176.000 0.018 0.000 1.276 89 Q CA -1.093 54.610 55.803 -0.167 0.000 0.923 89 Q CB 0.102 28.865 28.738 0.040 0.000 1.477 89 Q HN 0.234 nan 8.270 nan 0.000 0.484 90 P HA 0.069 nan 4.420 nan 0.000 0.271 90 P C -1.006 176.327 177.300 0.054 0.000 1.216 90 P CA 0.182 63.239 63.100 -0.071 0.000 0.776 90 P CB 0.448 32.101 31.700 -0.078 0.000 0.881 91 Y N -0.897 119.387 120.300 -0.027 0.000 2.982 91 Y HA 0.786 5.336 4.550 -0.000 0.000 0.312 91 Y C -1.280 174.637 175.900 0.028 0.000 1.601 91 Y CA -1.020 57.075 58.100 -0.008 0.000 1.092 91 Y CB 0.307 38.770 38.460 0.005 0.000 1.918 91 Y HN 0.423 nan 8.280 nan 0.000 0.425 92 T N -1.503 113.349 114.554 0.497 0.000 2.933 92 T HA 0.539 4.889 4.350 -0.000 0.000 0.305 92 T C -1.450 173.505 174.700 0.424 0.000 1.092 92 T CA -0.840 61.512 62.100 0.419 0.000 1.008 92 T CB 2.008 71.119 68.868 0.405 0.000 1.102 92 T HN 0.702 nan 8.240 nan 0.000 0.469 93 E N 1.999 122.381 120.200 0.304 0.000 2.283 93 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 93 E C -0.519 176.124 176.600 0.071 0.000 1.027 93 E CA -0.679 55.825 56.400 0.174 0.000 0.843 93 E CB 1.361 31.155 29.700 0.156 0.000 1.062 93 E HN 0.473 nan 8.360 nan 0.000 0.401 94 L N 3.130 124.361 121.223 0.014 0.000 2.303 94 L HA 0.608 4.948 4.340 -0.000 0.000 0.266 94 L C -0.733 176.123 176.870 -0.024 0.000 1.011 94 L CA -1.096 53.741 54.840 -0.006 0.000 0.818 94 L CB 1.579 43.627 42.059 -0.017 0.000 1.326 94 L HN 0.408 nan 8.230 nan 0.000 0.435 95 L N 2.557 123.768 121.223 -0.019 0.000 2.409 95 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 95 L C -1.155 175.703 176.870 -0.019 0.000 0.980 95 L CA -0.702 54.126 54.840 -0.021 0.000 0.826 95 L CB 1.851 43.901 42.059 -0.015 0.000 1.268 95 L HN 0.394 nan 8.230 nan 0.000 0.407 96 I N 5.148 125.704 120.570 -0.023 0.000 2.282 96 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 96 I C 0.814 176.923 176.117 -0.013 0.000 1.090 96 I CA -0.358 60.930 61.300 -0.020 0.000 1.231 96 I CB 0.368 38.351 38.000 -0.029 0.000 1.434 96 I HN 0.716 nan 8.210 nan 0.000 0.487 97 K N 5.561 125.956 120.400 -0.008 0.000 1.997 97 K HA -0.018 4.302 4.320 -0.000 0.000 0.219 97 K C 0.614 177.212 176.600 -0.002 0.000 1.023 97 K CA 0.919 57.203 56.287 -0.005 0.000 1.003 97 K CB -0.020 32.478 32.500 -0.003 0.000 0.842 97 K HN 0.732 nan 8.250 nan 0.000 0.445 98 E N 1.289 121.489 120.200 0.000 0.000 2.263 98 E HA 0.353 4.703 4.350 -0.000 0.000 0.264 98 E C -0.166 176.436 176.600 0.004 0.000 0.923 98 E CA -0.691 55.711 56.400 0.003 0.000 0.802 98 E CB 1.417 31.120 29.700 0.005 0.000 1.228 98 E HN 0.198 nan 8.360 nan 0.000 0.417 99 I N 0.139 120.713 120.570 0.007 0.000 2.692 99 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 99 I C -0.191 175.934 176.117 0.014 0.000 1.191 99 I CA -0.891 60.414 61.300 0.009 0.000 1.128 99 I CB -0.430 37.576 38.000 0.009 0.000 1.585 99 I HN 0.578 nan 8.210 nan 0.000 0.558 100 R N 1.922 122.429 120.500 0.012 0.000 2.288 100 R HA 0.614 4.954 4.340 -0.000 0.000 0.330 100 R C 0.182 176.491 176.300 0.014 0.000 1.069 100 R CA -0.206 55.901 56.100 0.013 0.000 0.941 100 R CB 0.531 30.837 30.300 0.010 0.000 0.998 100 R HN 0.503 nan 8.270 nan 0.000 0.452 101 G N 0.000 108.810 108.800 0.017 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 45.111 45.100 0.019 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925