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 3kiw_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 0.000 176.457 176.300 0.262 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 F N -0.030 119.927 119.950 0.012 0.000 1.873 2 F HA 0.633 5.160 4.527 -0.000 0.000 0.231 2 F C -0.453 175.359 175.800 0.020 0.000 1.272 2 F CA 1.613 59.622 58.000 0.015 0.000 1.232 2 F CB -0.462 38.546 39.000 0.013 0.000 2.041 2 F HN 0.512 nan 8.300 nan 0.000 0.116 3 A N 1.255 124.179 122.820 0.173 0.000 2.439 3 A HA -0.012 4.308 4.320 0.000 0.000 0.686 3 A C -0.720 176.797 177.584 -0.111 0.000 0.142 3 A CA 0.679 52.738 52.037 0.037 0.000 0.040 3 A CB -1.617 17.399 19.000 0.028 0.000 3.973 3 A HN 0.683 nan 8.150 nan 0.000 0.548 4 I N 2.299 122.848 120.570 -0.035 0.000 2.719 4 I HA 0.331 4.501 4.170 0.000 0.000 0.275 4 I C 0.192 176.311 176.117 0.004 0.000 1.228 4 I CA -0.455 60.816 61.300 -0.049 0.000 1.035 4 I CB 1.349 39.325 38.000 -0.040 0.000 1.286 4 I HN 0.941 nan 8.210 nan 0.000 0.531 5 V N 5.049 124.979 119.914 0.028 0.000 2.649 5 V HA 0.365 4.485 4.120 0.000 0.000 0.292 5 V C -0.030 176.114 176.094 0.083 0.000 1.055 5 V CA -0.064 62.267 62.300 0.052 0.000 1.023 5 V CB 1.651 33.505 31.823 0.052 0.000 0.992 5 V HN 0.702 nan 8.190 nan 0.000 0.480 6 K N 4.109 124.547 120.400 0.063 0.000 2.281 6 K HA 0.566 4.886 4.320 0.000 0.000 0.272 6 K C -0.723 175.933 176.600 0.093 0.000 1.048 6 K CA -0.213 56.114 56.287 0.065 0.000 0.898 6 K CB 1.030 33.546 32.500 0.027 0.000 1.128 6 K HN 0.973 nan 8.250 nan 0.000 0.460 7 T N 1.901 116.551 114.554 0.159 0.000 3.041 7 T HA 0.485 4.835 4.350 0.000 0.000 0.321 7 T C 0.235 175.046 174.700 0.185 0.000 1.184 7 T CA 0.479 62.663 62.100 0.141 0.000 1.050 7 T CB 1.198 70.130 68.868 0.107 0.000 1.159 7 T HN 0.813 nan 8.240 nan 0.000 0.469 8 G N 2.072 110.941 108.800 0.115 0.000 2.141 8 G HA2 0.126 4.086 3.960 0.000 0.000 0.242 8 G HA3 0.126 4.086 3.960 0.000 0.000 0.242 8 G C 1.207 176.162 174.900 0.092 0.000 0.982 8 G CA 0.787 45.954 45.100 0.113 0.000 0.662 8 G HN 2.275 nan 8.290 nan 0.000 0.527 9 G N -1.389 107.452 108.800 0.068 0.000 2.149 9 G HA2 -0.087 3.873 3.960 0.000 0.000 0.235 9 G HA3 -0.087 3.873 3.960 0.000 0.000 0.235 9 G C 0.006 174.915 174.900 0.015 0.000 1.018 9 G CA 1.306 46.427 45.100 0.036 0.000 0.728 9 G HN 1.253 nan 8.290 nan 0.000 0.508 10 K N -1.001 119.409 120.400 0.017 0.000 2.556 10 K HA 0.560 4.880 4.320 0.000 0.000 0.274 10 K C -0.224 176.249 176.600 -0.212 0.000 0.966 10 K CA -0.788 55.430 56.287 -0.116 0.000 0.865 10 K CB 1.588 34.014 32.500 -0.125 0.000 1.444 10 K HN 0.234 nan 8.250 nan 0.000 0.433 11 Q N 0.686 120.227 119.800 -0.431 0.000 2.241 11 Q HA 0.588 4.928 4.340 0.000 0.000 0.262 11 Q C -1.364 174.205 176.000 -0.718 0.000 1.014 11 Q CA -0.911 54.681 55.803 -0.351 0.000 0.885 11 Q CB 1.699 30.331 28.738 -0.177 0.000 1.311 11 Q HN 0.412 nan 8.270 nan 0.000 0.461 12 Y N -0.750 119.526 120.300 -0.039 0.000 2.480 12 Y HA 0.272 4.822 4.550 0.000 0.000 0.329 12 Y C -0.826 175.014 175.900 -0.100 0.000 1.127 12 Y CA -0.940 57.126 58.100 -0.056 0.000 1.037 12 Y CB 1.634 40.070 38.460 -0.041 0.000 1.320 12 Y HN 0.490 nan 8.280 nan 0.000 0.446 13 R N 3.244 123.743 120.500 -0.002 0.000 2.419 13 R HA 0.525 4.865 4.340 0.000 0.000 0.305 13 R C -0.627 175.598 176.300 -0.126 0.000 1.242 13 R CA -0.409 55.587 56.100 -0.173 0.000 1.105 13 R CB -0.188 29.939 30.300 -0.290 0.000 1.116 13 R HN 0.586 nan 8.270 nan 0.000 0.523 14 V N 0.003 119.859 119.914 -0.097 0.000 3.403 14 V HA 0.608 4.728 4.120 0.000 0.000 0.305 14 V C 0.090 176.139 176.094 -0.075 0.000 1.060 14 V CA -0.385 61.877 62.300 -0.063 0.000 1.053 14 V CB 1.343 33.145 31.823 -0.034 0.000 1.198 14 V HN 0.847 nan 8.190 nan 0.000 0.447 15 E N -0.355 119.823 120.200 -0.036 0.000 2.435 15 E HA 0.318 4.668 4.350 0.000 0.000 0.277 15 E C -2.471 174.128 176.600 -0.002 0.000 1.106 15 E CA -1.402 54.992 56.400 -0.009 0.000 0.868 15 E CB 1.939 31.638 29.700 -0.002 0.000 1.454 15 E HN 0.456 nan 8.360 nan 0.000 0.452 16 P HA -0.244 nan 4.420 nan 0.000 0.218 16 P C -0.103 177.194 177.300 -0.005 0.000 1.018 16 P CA 1.964 65.068 63.100 0.006 0.000 1.016 16 P CB 0.054 31.761 31.700 0.011 0.000 0.748 17 G N -2.695 106.100 108.800 -0.009 0.000 2.741 17 G HA2 0.543 4.503 3.960 0.000 0.000 0.293 17 G HA3 0.543 4.503 3.960 0.000 0.000 0.293 17 G C -0.773 174.114 174.900 -0.021 0.000 1.457 17 G CA -0.349 44.740 45.100 -0.018 0.000 1.098 17 G HN 0.237 nan 8.290 nan 0.000 0.536 18 L N 0.396 121.599 121.223 -0.032 0.000 1.391 18 L HA 0.612 4.952 4.340 0.000 0.000 0.042 18 L C -0.267 176.573 176.870 -0.051 0.000 1.699 18 L CA 0.394 55.213 54.840 -0.034 0.000 1.001 18 L CB -1.332 40.712 42.059 -0.025 0.000 1.843 18 L HN 1.194 nan 8.230 nan 0.000 0.398 19 K N 0.059 120.423 120.400 -0.061 0.000 2.598 19 K HA -0.108 4.212 4.320 0.000 0.000 0.593 19 K C -0.499 176.044 176.600 -0.095 0.000 2.574 19 K CA 1.494 57.723 56.287 -0.096 0.000 1.992 19 K CB -0.469 31.961 32.500 -0.116 0.000 2.737 19 K HN 0.555 nan 8.250 nan 0.000 0.172 20 L N 1.565 122.708 121.223 -0.133 0.000 2.665 20 L HA 0.639 4.979 4.340 0.000 0.000 0.201 20 L C 0.196 176.987 176.870 -0.130 0.000 1.805 20 L CA 0.129 54.912 54.840 -0.095 0.000 3.015 20 L CB -0.145 41.870 42.059 -0.073 0.000 2.866 20 L HN 0.733 nan 8.230 nan 0.000 0.765 21 R N -0.818 119.619 120.500 -0.106 0.000 2.854 21 R HA 0.717 5.057 4.340 0.000 0.000 0.271 21 R C -1.323 174.901 176.300 -0.128 0.000 0.994 21 R CA -0.637 55.410 56.100 -0.088 0.000 0.945 21 R CB 1.687 32.050 30.300 0.106 0.000 1.194 21 R HN 0.247 nan 8.270 nan 0.000 0.476 22 V N -1.388 118.478 119.914 -0.080 0.000 2.570 22 V HA 0.447 4.567 4.120 0.000 0.000 0.271 22 V C -0.511 175.611 176.094 0.046 0.000 1.005 22 V CA -0.906 61.364 62.300 -0.051 0.000 1.111 22 V CB 0.004 31.745 31.823 -0.137 0.000 1.259 22 V HN 0.683 nan 8.190 nan 0.000 0.571 23 E N 0.638 120.894 120.200 0.093 0.000 9.227 23 E HA -0.172 4.178 4.350 0.000 0.000 0.395 23 E C -0.167 176.478 176.600 0.076 0.000 1.429 23 E CA 0.444 56.901 56.400 0.096 0.000 2.482 23 E CB -0.131 29.618 29.700 0.083 0.000 1.056 23 E HN 0.635 nan 8.360 nan 0.000 0.417 24 K N 0.560 120.991 120.400 0.052 0.000 2.355 24 K HA 0.348 4.668 4.320 0.000 0.000 0.270 24 K C 0.266 176.871 176.600 0.008 0.000 1.003 24 K CA -0.001 56.289 56.287 0.005 0.000 0.957 24 K CB 0.161 32.635 32.500 -0.043 0.000 0.939 24 K HN 0.300 nan 8.250 nan 0.000 0.482 25 L N 2.330 123.557 121.223 0.006 0.000 2.446 25 L HA 0.126 4.466 4.340 0.000 0.000 0.268 25 L C -0.470 176.409 176.870 0.015 0.000 0.975 25 L CA -0.888 53.970 54.840 0.030 0.000 0.848 25 L CB 1.877 43.972 42.059 0.061 0.000 1.225 25 L HN 0.504 nan 8.230 nan 0.000 0.410 26 D N 3.733 124.127 120.400 -0.010 0.000 2.357 26 D HA 0.476 5.116 4.640 0.000 0.000 0.265 26 D C -0.424 175.892 176.300 0.027 0.000 1.334 26 D CA 0.611 54.598 54.000 -0.021 0.000 0.984 26 D CB 0.568 41.356 40.800 -0.020 0.000 1.077 26 D HN 0.602 nan 8.370 nan 0.000 0.514 27 A N 3.441 126.309 122.820 0.080 0.000 2.582 27 A HA 0.360 4.680 4.320 0.000 0.000 0.297 27 A C -0.378 177.301 177.584 0.158 0.000 1.059 27 A CA -0.900 51.193 52.037 0.094 0.000 0.705 27 A CB 1.019 20.061 19.000 0.070 0.000 1.279 27 A HN 0.253 nan 8.150 nan 0.000 0.404 28 E N 2.291 122.540 120.200 0.082 0.000 2.459 28 E HA 0.069 4.419 4.350 0.000 0.000 0.264 28 E C -1.201 175.399 176.600 -0.000 0.000 1.055 28 E CA -1.054 55.384 56.400 0.062 0.000 0.957 28 E CB 0.516 30.229 29.700 0.021 0.000 0.952 28 E HN 0.466 nan 8.360 nan 0.000 0.448 29 P HA -0.136 nan 4.420 nan 0.000 0.215 29 P C 1.052 178.271 177.300 -0.135 0.000 1.157 29 P CA 1.600 64.584 63.100 -0.193 0.000 0.863 29 P CB 0.200 31.810 31.700 -0.150 0.000 0.787 30 G N -0.477 108.277 108.800 -0.076 0.000 2.623 30 G HA2 0.219 4.179 3.960 0.000 0.000 0.214 30 G HA3 0.219 4.179 3.960 0.000 0.000 0.214 30 G C 0.966 175.837 174.900 -0.049 0.000 1.138 30 G CA 0.503 45.566 45.100 -0.061 0.000 0.794 30 G HN 0.518 nan 8.290 nan 0.000 0.535 31 A N -0.163 122.634 122.820 -0.039 0.000 2.297 31 A HA 0.537 4.857 4.320 0.000 0.000 0.279 31 A C 0.412 177.977 177.584 -0.031 0.000 1.219 31 A CA 0.627 52.649 52.037 -0.026 0.000 0.827 31 A CB -0.035 18.959 19.000 -0.011 0.000 1.129 31 A HN 0.203 nan 8.150 nan 0.000 0.511 32 T N -0.964 113.578 114.554 -0.020 0.000 2.893 32 T HA 0.573 4.923 4.350 0.000 0.000 0.293 32 T C -1.067 173.626 174.700 -0.013 0.000 1.027 32 T CA -0.297 61.790 62.100 -0.021 0.000 0.988 32 T CB 1.504 70.362 68.868 -0.017 0.000 1.043 32 T HN 0.631 nan 8.240 nan 0.000 0.461 33 V N 1.948 121.854 119.914 -0.014 0.000 2.841 33 V HA 0.526 4.646 4.120 0.000 0.000 0.310 33 V C -0.398 175.692 176.094 -0.007 0.000 1.090 33 V CA -0.973 61.323 62.300 -0.007 0.000 0.930 33 V CB 2.164 33.985 31.823 -0.003 0.000 1.014 33 V HN 0.901 nan 8.190 nan 0.000 0.425 34 E N 3.032 123.231 120.200 -0.001 0.000 2.191 34 E HA 0.416 4.766 4.350 0.000 0.000 0.278 34 E C -1.134 175.469 176.600 0.005 0.000 0.972 34 E CA -0.748 55.652 56.400 0.001 0.000 0.804 34 E CB 1.375 31.076 29.700 0.003 0.000 1.110 34 E HN 0.478 nan 8.360 nan 0.000 0.394 35 L N 7.767 128.994 121.223 0.007 0.000 2.598 35 L HA 0.179 4.519 4.340 0.000 0.000 0.241 35 L C -1.572 175.309 176.870 0.017 0.000 1.244 35 L CA -1.636 53.212 54.840 0.014 0.000 1.198 35 L CB 0.085 42.153 42.059 0.016 0.000 1.448 35 L HN 0.574 nan 8.230 nan 0.000 0.406 36 P HA -0.177 nan 4.420 nan 0.000 0.218 36 P C 0.764 178.075 177.300 0.019 0.000 1.150 36 P CA 0.997 64.106 63.100 0.016 0.000 0.841 36 P CB -0.149 31.559 31.700 0.014 0.000 0.784 37 V N -0.439 119.488 119.914 0.022 0.000 2.441 37 V HA 0.212 4.332 4.120 0.000 0.000 0.279 37 V C 0.237 176.349 176.094 0.029 0.000 0.990 37 V CA 0.242 62.558 62.300 0.027 0.000 1.116 37 V CB -1.214 30.629 31.823 0.033 0.000 0.977 37 V HN 0.046 nan 8.190 nan 0.000 0.470 38 L N 5.958 127.197 121.223 0.027 0.000 2.666 38 L HA 0.600 4.940 4.340 0.000 0.000 0.259 38 L C -1.766 175.123 176.870 0.030 0.000 0.919 38 L CA -0.522 54.336 54.840 0.029 0.000 0.927 38 L CB 1.937 44.013 42.059 0.028 0.000 1.423 38 L HN 0.511 nan 8.230 nan 0.000 0.426 39 L N 5.839 127.082 121.223 0.034 0.000 2.401 39 L HA 0.736 5.076 4.340 0.000 0.000 0.266 39 L C -0.256 176.652 176.870 0.063 0.000 0.991 39 L CA -0.851 54.013 54.840 0.040 0.000 0.818 39 L CB 1.552 43.630 42.059 0.032 0.000 1.321 39 L HN 0.651 nan 8.230 nan 0.000 0.413 40 L N 0.778 122.047 121.223 0.077 0.000 0.586 40 L HA 0.028 4.368 4.340 0.000 0.000 0.356 40 L C 0.150 177.110 176.870 0.150 0.000 0.958 40 L CA 0.731 55.645 54.840 0.123 0.000 1.223 40 L CB -1.443 40.727 42.059 0.186 0.000 0.019 40 L HN 0.986 nan 8.230 nan 0.000 0.091 41 G N -1.164 107.746 108.800 0.184 0.000 2.649 41 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 41 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 41 G C 0.577 175.558 174.900 0.134 0.000 1.426 41 G CA 0.155 45.360 45.100 0.175 0.000 0.794 41 G HN 1.130 nan 8.290 nan 0.000 0.483 42 G N -0.816 108.043 108.800 0.099 0.000 2.471 42 G HA2 0.136 4.096 3.960 0.000 0.000 0.219 42 G HA3 0.136 4.096 3.960 0.000 0.000 0.219 42 G C 0.435 175.233 174.900 -0.170 0.000 1.125 42 G CA 0.748 45.789 45.100 -0.098 0.000 0.775 42 G HN 0.400 nan 8.290 nan 0.000 0.548 43 E N 0.764 120.917 120.200 -0.078 0.000 3.269 43 E HA 0.224 4.574 4.350 0.000 0.000 0.221 43 E C -0.332 176.235 176.600 -0.054 0.000 1.113 43 E CA -0.493 55.864 56.400 -0.071 0.000 1.385 43 E CB -0.057 29.621 29.700 -0.036 0.000 1.345 43 E HN 0.379 nan 8.360 nan 0.000 0.435 44 K N -0.157 120.199 120.400 -0.073 0.000 5.349 44 K HA -0.167 4.153 4.320 0.000 0.000 0.360 44 K C 0.472 177.068 176.600 -0.006 0.000 0.960 44 K CA 0.681 56.946 56.287 -0.038 0.000 1.134 44 K CB -1.469 31.008 32.500 -0.039 0.000 1.782 44 K HN 0.201 nan 8.250 nan 0.000 0.408 45 T N -0.378 114.187 114.554 0.017 0.000 3.004 45 T HA 0.114 4.464 4.350 0.000 0.000 0.243 45 T C 1.232 175.948 174.700 0.026 0.000 1.020 45 T CA 0.386 62.501 62.100 0.025 0.000 1.145 45 T CB 0.216 69.109 68.868 0.041 0.000 0.876 45 T HN 0.509 nan 8.240 nan 0.000 0.449 46 V N 1.089 121.024 119.914 0.036 0.000 3.788 46 V HA -0.190 3.930 4.120 0.000 0.000 0.539 46 V C -1.079 175.033 176.094 0.030 0.000 0.682 46 V CA 0.754 63.074 62.300 0.033 0.000 2.105 46 V CB -0.327 31.509 31.823 0.021 0.000 2.497 46 V HN 0.778 nan 8.190 nan 0.000 0.519 47 V N -0.500 119.429 119.914 0.025 0.000 2.538 47 V HA 0.753 4.873 4.120 0.000 0.000 0.265 47 V C 1.109 177.213 176.094 0.016 0.000 0.977 47 V CA 0.570 62.882 62.300 0.021 0.000 0.852 47 V CB 0.377 32.213 31.823 0.022 0.000 1.058 47 V HN 2.073 nan 8.190 nan 0.000 0.462 48 G N 4.042 112.851 108.800 0.014 0.000 2.656 48 G HA2 -0.206 3.754 3.960 0.000 0.000 0.223 48 G HA3 -0.206 3.754 3.960 0.000 0.000 0.223 48 G C 0.714 175.619 174.900 0.010 0.000 1.130 48 G CA 2.104 47.210 45.100 0.011 0.000 0.758 48 G HN 1.158 nan 8.290 nan 0.000 0.608 49 T N -3.896 110.664 114.554 0.010 0.000 2.678 49 T HA 0.576 4.926 4.350 0.000 0.000 0.260 49 T C -1.858 172.848 174.700 0.011 0.000 0.932 49 T CA -0.816 61.290 62.100 0.009 0.000 1.043 49 T CB 1.400 70.273 68.868 0.009 0.000 1.413 49 T HN -0.129 nan 8.240 nan 0.000 0.568 50 P HA -0.016 nan 4.420 nan 0.000 0.213 50 P C 0.480 177.788 177.300 0.013 0.000 1.170 50 P CA 0.813 63.919 63.100 0.010 0.000 0.902 50 P CB -0.293 31.413 31.700 0.009 0.000 0.789 51 V N -1.349 118.573 119.914 0.014 0.000 3.262 51 V HA 0.207 4.327 4.120 0.000 0.000 0.313 51 V C 0.663 176.768 176.094 0.017 0.000 1.070 51 V CA -0.559 61.751 62.300 0.016 0.000 1.049 51 V CB 1.606 33.438 31.823 0.015 0.000 1.157 51 V HN -0.246 nan 8.190 nan 0.000 0.454 52 V N 1.105 121.031 119.914 0.020 0.000 2.260 52 V HA 0.241 4.361 4.120 0.000 0.000 0.262 52 V C 1.057 177.161 176.094 0.018 0.000 1.163 52 V CA 0.297 62.609 62.300 0.020 0.000 1.194 52 V CB -0.768 31.071 31.823 0.026 0.000 1.339 52 V HN 0.996 nan 8.190 nan 0.000 0.492 53 E N 3.682 123.891 120.200 0.015 0.000 2.831 53 E HA -0.304 4.046 4.350 0.000 0.000 0.227 53 E C 1.268 177.875 176.600 0.013 0.000 0.895 53 E CA 2.183 58.591 56.400 0.013 0.000 1.313 53 E CB -0.390 29.316 29.700 0.011 0.000 1.338 53 E HN 0.762 nan 8.360 nan 0.000 0.485 54 G N 0.211 109.019 108.800 0.012 0.000 3.008 54 G HA2 0.446 4.406 3.960 0.000 0.000 0.272 54 G HA3 0.446 4.406 3.960 0.000 0.000 0.272 54 G C -0.835 174.074 174.900 0.014 0.000 0.764 54 G CA 0.432 45.540 45.100 0.012 0.000 2.029 54 G HN 0.564 nan 8.290 nan 0.000 0.587 55 A N 0.654 123.484 122.820 0.016 0.000 2.586 55 A HA 0.798 5.118 4.320 0.000 0.000 0.296 55 A C -0.415 177.180 177.584 0.018 0.000 1.040 55 A CA -0.069 51.979 52.037 0.018 0.000 0.701 55 A CB 0.892 19.906 19.000 0.023 0.000 1.277 55 A HN 1.800 nan 8.150 nan 0.000 0.413 56 S N -0.116 115.595 115.700 0.018 0.000 2.560 56 S HA 0.575 5.045 4.470 0.000 0.000 0.283 56 S C -1.141 173.468 174.600 0.015 0.000 1.141 56 S CA -0.199 58.011 58.200 0.017 0.000 0.902 56 S CB 0.768 63.976 63.200 0.013 0.000 1.104 56 S HN 2.208 nan 8.310 nan 0.000 0.454 57 V N 3.292 123.215 119.914 0.015 0.000 2.465 57 V HA 0.702 4.822 4.120 0.000 0.000 0.279 57 V C -0.478 175.618 176.094 0.003 0.000 1.045 57 V CA -0.223 62.083 62.300 0.010 0.000 0.938 57 V CB 1.164 32.993 31.823 0.010 0.000 0.986 57 V HN 0.896 nan 8.190 nan 0.000 0.467 58 V N 6.625 126.539 119.914 -0.001 0.000 2.472 58 V HA 0.882 5.002 4.120 0.000 0.000 0.290 58 V C 0.362 176.447 176.094 -0.015 0.000 1.037 58 V CA 0.070 62.366 62.300 -0.007 0.000 0.908 58 V CB 1.142 32.961 31.823 -0.005 0.000 0.985 58 V HN 1.185 nan 8.190 nan 0.000 0.454 59 A N 3.381 126.188 122.820 -0.022 0.000 2.486 59 A HA 0.716 5.036 4.320 0.000 0.000 0.300 59 A C -0.731 176.830 177.584 -0.039 0.000 1.048 59 A CA -0.637 51.379 52.037 -0.034 0.000 0.696 59 A CB 1.542 20.515 19.000 -0.044 0.000 1.278 59 A HN 0.817 nan 8.150 nan 0.000 0.405 60 E N 1.554 121.727 120.200 -0.046 0.000 2.174 60 E HA 0.442 4.792 4.350 0.000 0.000 0.282 60 E C -0.337 176.217 176.600 -0.076 0.000 0.992 60 E CA -0.549 55.819 56.400 -0.053 0.000 0.803 60 E CB 1.462 31.133 29.700 -0.048 0.000 1.090 60 E HN 0.831 nan 8.360 nan 0.000 0.396 61 V N 5.747 125.609 119.914 -0.087 0.000 2.637 61 V HA 0.019 4.139 4.120 0.000 0.000 0.296 61 V C 0.516 176.513 176.094 -0.162 0.000 1.046 61 V CA -0.302 61.918 62.300 -0.133 0.000 1.066 61 V CB 0.767 32.504 31.823 -0.143 0.000 0.968 61 V HN 0.775 nan 8.190 nan 0.000 0.483 62 L N 5.506 126.614 121.223 -0.192 0.000 2.185 62 L HA 0.566 4.906 4.340 0.000 0.000 0.198 62 L C 1.251 177.975 176.870 -0.243 0.000 1.079 62 L CA 1.711 56.443 54.840 -0.180 0.000 0.780 62 L CB -1.623 40.344 42.059 -0.152 0.000 0.955 62 L HN 0.942 nan 8.230 nan 0.000 0.462 63 G N -2.443 106.160 108.800 -0.330 0.000 2.782 63 G HA2 0.533 4.493 3.960 0.000 0.000 0.304 63 G HA3 0.533 4.493 3.960 0.000 0.000 0.304 63 G C -1.126 173.449 174.900 -0.541 0.000 1.315 63 G CA -0.375 44.486 45.100 -0.399 0.000 0.791 63 G HN 0.096 nan 8.290 nan 0.000 0.519 64 H N -1.472 117.508 119.070 -0.150 0.000 3.436 64 H HA 0.850 5.406 4.556 0.000 0.000 0.312 64 H C 0.520 175.828 175.328 -0.033 0.000 1.675 64 H CA 0.227 56.191 56.048 -0.140 0.000 1.361 64 H CB 1.408 31.145 29.762 -0.042 0.000 1.731 64 H HN 1.553 nan 8.280 nan 0.000 0.732 65 G N -0.045 108.950 108.800 0.324 0.000 2.346 65 G HA2 0.179 4.139 3.960 0.000 0.000 0.294 65 G HA3 0.179 4.139 3.960 0.000 0.000 0.294 65 G C -1.548 173.594 174.900 0.404 0.000 1.294 65 G CA -1.055 44.295 45.100 0.417 0.000 0.962 65 G HN 0.426 nan 8.290 nan 0.000 0.508 66 R N -0.720 119.856 120.500 0.127 0.000 2.637 66 R HA 0.681 5.021 4.340 0.000 0.000 0.291 66 R C 0.747 176.815 176.300 -0.387 0.000 0.963 66 R CA 0.311 56.335 56.100 -0.126 0.000 0.901 66 R CB 1.837 32.084 30.300 -0.088 0.000 1.160 66 R HN 1.011 nan 8.270 nan 0.000 0.457 67 G N 1.123 109.615 108.800 -0.513 0.000 2.522 67 G HA2 0.264 4.224 3.960 0.000 0.000 0.304 67 G HA3 0.264 4.224 3.960 0.000 0.000 0.304 67 G C -0.713 174.028 174.900 -0.265 0.000 1.210 67 G CA -0.483 44.313 45.100 -0.507 0.000 0.960 67 G HN 0.322 nan 8.290 nan 0.000 0.497 68 K N -0.084 120.200 120.400 -0.194 0.000 2.586 68 K HA -0.031 4.289 4.320 0.000 0.000 0.280 68 K C 0.642 177.179 176.600 -0.105 0.000 0.972 68 K CA 0.283 56.501 56.287 -0.116 0.000 1.040 68 K CB 0.358 32.810 32.500 -0.079 0.000 0.870 68 K HN 0.495 nan 8.250 nan 0.000 0.497 69 K N 3.482 123.836 120.400 -0.076 0.000 2.270 69 K HA 0.244 4.564 4.320 0.000 0.000 0.276 69 K C -0.508 176.081 176.600 -0.018 0.000 1.023 69 K CA -0.202 56.050 56.287 -0.057 0.000 0.955 69 K CB 0.422 32.897 32.500 -0.041 0.000 0.975 69 K HN 0.515 nan 8.250 nan 0.000 0.471 70 I N 5.131 125.712 120.570 0.018 0.000 2.441 70 I HA 0.213 4.383 4.170 0.000 0.000 0.295 70 I C -0.498 175.656 176.117 0.062 0.000 0.994 70 I CA -0.929 60.402 61.300 0.051 0.000 1.144 70 I CB 1.671 39.731 38.000 0.100 0.000 1.314 70 I HN 0.464 nan 8.210 nan 0.000 0.445 71 L N 6.868 128.114 121.223 0.038 0.000 2.315 71 L HA 0.256 4.596 4.340 0.000 0.000 0.278 71 L C -0.083 176.805 176.870 0.031 0.000 1.088 71 L CA -0.803 54.056 54.840 0.033 0.000 0.899 71 L CB 0.706 42.776 42.059 0.018 0.000 1.277 71 L HN 0.431 nan 8.230 nan 0.000 0.431 72 V N 1.028 120.962 119.914 0.034 0.000 2.352 72 V HA 0.334 4.454 4.120 0.000 0.000 0.253 72 V C 0.548 176.654 176.094 0.020 0.000 1.083 72 V CA -0.315 61.996 62.300 0.018 0.000 0.993 72 V CB 0.117 31.933 31.823 -0.010 0.000 1.111 72 V HN 0.707 nan 8.190 nan 0.000 0.490 73 S N 3.832 119.549 115.700 0.029 0.000 2.478 73 S HA 0.712 5.182 4.470 0.000 0.000 0.312 73 S C -0.596 174.046 174.600 0.072 0.000 1.094 73 S CA -0.981 57.241 58.200 0.037 0.000 1.081 73 S CB 1.764 64.984 63.200 0.033 0.000 1.007 73 S HN 0.753 nan 8.310 nan 0.000 0.475 74 K N 1.542 121.995 120.400 0.088 0.000 2.123 74 K HA 0.704 5.024 4.320 0.000 0.000 0.248 74 K C -1.290 175.457 176.600 0.244 0.000 0.969 74 K CA -0.683 55.707 56.287 0.171 0.000 0.882 74 K CB 1.158 33.792 32.500 0.224 0.000 1.080 74 K HN 0.648 nan 8.250 nan 0.000 0.441 75 F N 0.909 120.940 119.950 0.136 0.000 2.604 75 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 75 F C -1.681 174.229 175.800 0.184 0.000 1.136 75 F CA -0.682 57.404 58.000 0.143 0.000 0.989 75 F CB 1.522 40.560 39.000 0.063 0.000 1.258 75 F HN 0.267 nan 8.300 nan 0.000 0.451 76 K N 4.503 124.611 120.400 -0.488 0.000 2.345 76 K HA 0.813 5.133 4.320 0.000 0.000 0.255 76 K C -0.689 175.449 176.600 -0.771 0.000 0.934 76 K CA -0.978 55.089 56.287 -0.366 0.000 0.801 76 K CB 2.040 34.427 32.500 -0.189 0.000 1.137 76 K HN 0.776 nan 8.250 nan 0.000 0.424 77 A N 2.170 124.832 122.820 -0.264 0.000 2.366 77 A HA 0.183 4.503 4.320 0.000 0.000 0.249 77 A C 0.037 177.579 177.584 -0.070 0.000 1.084 77 A CA -0.041 51.963 52.037 -0.054 0.000 0.794 77 A CB 0.057 19.183 19.000 0.211 0.000 1.034 77 A HN 0.905 nan 8.150 nan 0.000 0.491 78 K N -0.838 119.559 120.400 -0.005 0.000 2.905 78 K HA -0.186 4.134 4.320 0.000 0.000 0.256 78 K C 0.314 176.893 176.600 -0.036 0.000 1.008 78 K CA 0.998 57.282 56.287 -0.005 0.000 0.752 78 K CB -1.629 30.877 32.500 0.010 0.000 1.216 78 K HN 0.719 nan 8.250 nan 0.000 0.479 79 V N -0.161 119.707 119.914 -0.076 0.000 3.392 79 V HA 0.003 4.123 4.120 0.000 0.000 0.294 79 V C -0.213 175.853 176.094 -0.046 0.000 1.561 79 V CA 0.247 62.511 62.300 -0.061 0.000 1.056 79 V CB 0.266 32.041 31.823 -0.079 0.000 0.882 79 V HN 0.397 nan 8.190 nan 0.000 0.440 80 Q N 0.003 119.757 119.800 -0.077 0.000 2.481 80 Q HA -0.241 4.099 4.340 0.000 0.000 0.283 80 Q C -0.615 175.370 176.000 -0.025 0.000 1.292 80 Q CA 1.122 56.892 55.803 -0.054 0.000 0.819 80 Q CB -2.211 26.517 28.738 -0.017 0.000 1.202 80 Q HN 0.833 nan 8.270 nan 0.000 0.446 81 Y N 0.144 120.295 120.300 -0.247 0.000 2.388 81 Y HA 0.584 5.134 4.550 0.000 0.000 0.328 81 Y C -0.322 175.451 175.900 -0.212 0.000 0.963 81 Y CA -0.832 57.151 58.100 -0.195 0.000 1.240 81 Y CB 0.804 39.157 38.460 -0.180 0.000 1.118 81 Y HN -0.015 nan 8.280 nan 0.000 0.484 82 R N 4.865 125.081 120.500 -0.474 0.000 2.532 82 R HA 0.596 4.936 4.340 0.000 0.000 0.297 82 R C -1.398 174.649 176.300 -0.421 0.000 0.984 82 R CA -0.869 55.038 56.100 -0.321 0.000 0.884 82 R CB 1.533 31.788 30.300 -0.075 0.000 1.182 82 R HN 0.527 nan 8.270 nan 0.000 0.442 83 R N 1.975 122.272 120.500 -0.338 0.000 2.514 83 R HA 0.359 4.699 4.340 0.000 0.000 0.296 83 R C -0.990 175.256 176.300 -0.090 0.000 1.012 83 R CA -0.787 55.167 56.100 -0.243 0.000 0.897 83 R CB 2.355 32.480 30.300 -0.292 0.000 1.184 83 R HN 0.511 nan 8.270 nan 0.000 0.440 84 K N 2.517 122.882 120.400 -0.059 0.000 2.274 84 K HA 0.370 4.690 4.320 0.000 0.000 0.262 84 K C -1.002 175.591 176.600 -0.011 0.000 0.961 84 K CA -0.623 55.651 56.287 -0.020 0.000 0.833 84 K CB 1.229 33.721 32.500 -0.014 0.000 1.102 84 K HN 0.253 nan 8.250 nan 0.000 0.436 85 K N 2.082 122.484 120.400 0.004 0.000 2.426 85 K HA 0.440 4.760 4.320 0.000 0.000 0.254 85 K C -0.850 175.774 176.600 0.040 0.000 0.936 85 K CA -0.515 55.782 56.287 0.017 0.000 0.801 85 K CB 1.927 34.434 32.500 0.011 0.000 1.139 85 K HN 0.703 nan 8.250 nan 0.000 0.424 86 G N 2.029 110.857 108.800 0.047 0.000 2.400 86 G HA2 0.434 4.394 3.960 0.000 0.000 0.301 86 G HA3 0.434 4.394 3.960 0.000 0.000 0.301 86 G C -1.372 173.602 174.900 0.124 0.000 1.154 86 G CA -0.034 45.101 45.100 0.059 0.000 0.852 86 G HN 0.699 nan 8.290 nan 0.000 0.511 87 H N 0.279 119.342 119.070 -0.012 0.000 3.128 87 H HA 0.489 5.045 4.556 0.000 0.000 0.336 87 H C -0.712 174.602 175.328 -0.023 0.000 1.026 87 H CA -0.738 55.301 56.048 -0.014 0.000 1.376 87 H CB 1.045 30.802 29.762 -0.008 0.000 1.882 87 H HN 0.474 nan 8.280 nan 0.000 0.479 88 R N 4.016 124.164 120.500 -0.586 0.000 2.435 88 R HA 0.256 4.596 4.340 0.000 0.000 0.308 88 R C -0.727 175.223 176.300 -0.583 0.000 0.975 88 R CA -1.135 54.682 56.100 -0.472 0.000 0.867 88 R CB 1.794 31.951 30.300 -0.239 0.000 1.171 88 R HN 0.487 nan 8.270 nan 0.000 0.470 89 Q N 4.305 123.796 119.800 -0.516 0.000 2.313 89 Q HA 0.178 4.518 4.340 0.000 0.000 0.266 89 Q C -2.062 173.849 176.000 -0.148 0.000 0.989 89 Q CA -1.574 54.075 55.803 -0.257 0.000 0.890 89 Q CB 1.148 29.842 28.738 -0.072 0.000 1.200 89 Q HN 0.369 nan 8.270 nan 0.000 0.396 90 P HA 0.175 nan 4.420 nan 0.000 0.284 90 P C -1.135 176.282 177.300 0.195 0.000 1.253 90 P CA -0.176 62.963 63.100 0.065 0.000 0.800 90 P CB 0.626 32.354 31.700 0.047 0.000 0.961 91 Y N -1.038 119.267 120.300 0.008 0.000 2.669 91 Y HA 0.795 5.345 4.550 0.000 0.000 0.335 91 Y C -0.941 175.002 175.900 0.072 0.000 1.116 91 Y CA -2.183 55.931 58.100 0.023 0.000 1.081 91 Y CB 0.282 38.746 38.460 0.007 0.000 1.297 91 Y HN 0.429 nan 8.280 nan 0.000 0.484 92 T N -1.035 113.464 114.554 -0.092 0.000 3.066 92 T HA 0.397 4.747 4.350 0.000 0.000 0.318 92 T C -1.080 173.452 174.700 -0.280 0.000 0.979 92 T CA -0.747 61.272 62.100 -0.135 0.000 1.025 92 T CB 0.798 69.754 68.868 0.147 0.000 1.002 92 T HN 0.681 nan 8.240 nan 0.000 0.453 93 E N 2.890 122.825 120.200 -0.441 0.000 2.366 93 E HA 0.318 4.668 4.350 0.000 0.000 0.266 93 E C -0.285 176.184 176.600 -0.217 0.000 1.015 93 E CA -0.145 56.065 56.400 -0.317 0.000 0.906 93 E CB 0.720 30.233 29.700 -0.313 0.000 0.979 93 E HN 0.555 nan 8.360 nan 0.000 0.443 94 L N 3.644 124.765 121.223 -0.169 0.000 2.322 94 L HA 0.540 4.880 4.340 0.000 0.000 0.269 94 L C -0.460 176.344 176.870 -0.110 0.000 1.012 94 L CA -0.968 53.793 54.840 -0.133 0.000 0.815 94 L CB 1.389 43.375 42.059 -0.122 0.000 1.295 94 L HN 0.391 nan 8.230 nan 0.000 0.438 95 L N 3.430 124.600 121.223 -0.089 0.000 2.372 95 L HA 0.420 4.761 4.340 0.000 0.000 0.273 95 L C -0.530 176.307 176.870 -0.056 0.000 0.989 95 L CA -0.809 53.990 54.840 -0.069 0.000 0.841 95 L CB 1.482 43.504 42.059 -0.062 0.000 1.225 95 L HN 0.434 nan 8.230 nan 0.000 0.414 96 I N 5.136 125.675 120.570 -0.050 0.000 2.668 96 I HA -0.004 4.166 4.170 0.000 0.000 0.285 96 I C 1.065 177.165 176.117 -0.027 0.000 1.168 96 I CA 0.345 61.622 61.300 -0.038 0.000 1.424 96 I CB 0.591 38.571 38.000 -0.033 0.000 1.377 96 I HN 0.678 nan 8.210 nan 0.000 0.560 97 K N 5.878 126.265 120.400 -0.023 0.000 2.103 97 K HA 0.101 4.421 4.320 0.000 0.000 0.215 97 K C 0.458 177.053 176.600 -0.009 0.000 1.027 97 K CA 0.679 56.956 56.287 -0.017 0.000 0.953 97 K CB 0.020 32.510 32.500 -0.017 0.000 0.904 97 K HN 0.775 nan 8.250 nan 0.000 0.454 98 E N 1.162 121.359 120.200 -0.005 0.000 2.277 98 E HA 0.346 4.696 4.350 0.000 0.000 0.266 98 E C -0.436 176.168 176.600 0.007 0.000 0.901 98 E CA -0.680 55.721 56.400 0.002 0.000 0.782 98 E CB 1.489 31.191 29.700 0.003 0.000 1.228 98 E HN 0.030 nan 8.360 nan 0.000 0.424 99 I N 1.234 121.813 120.570 0.014 0.000 2.417 99 I HA 0.287 4.457 4.170 0.000 0.000 0.283 99 I C -0.255 175.875 176.117 0.023 0.000 1.121 99 I CA -0.752 60.560 61.300 0.021 0.000 1.211 99 I CB -0.887 37.133 38.000 0.034 0.000 1.492 99 I HN 0.570 nan 8.210 nan 0.000 0.522 100 R N 2.666 123.176 120.500 0.017 0.000 2.221 100 R HA 0.804 5.144 4.340 0.000 0.000 0.327 100 R C 0.016 176.328 176.300 0.019 0.000 1.033 100 R CA -0.436 55.674 56.100 0.017 0.000 0.887 100 R CB 1.126 31.433 30.300 0.012 0.000 1.057 100 R HN 0.533 nan 8.270 nan 0.000 0.455 101 G N 0.000 108.813 108.800 0.021 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 45.113 45.100 0.022 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925