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 2wrl_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 0.000 176.462 176.300 0.270 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 F N -0.604 119.355 119.950 0.015 0.000 4.610 2 F HA 0.639 5.166 4.527 -0.000 0.000 0.333 2 F C -1.223 174.591 175.800 0.023 0.000 1.012 2 F CA 0.908 58.919 58.000 0.018 0.000 0.847 2 F CB 0.063 39.073 39.000 0.016 0.000 2.046 2 F HN 1.026 nan 8.300 nan 0.000 0.454 3 A N 1.069 124.086 122.820 0.328 0.000 2.435 3 A HA 0.135 4.455 4.320 -0.000 0.000 0.686 3 A C -1.402 176.211 177.584 0.049 0.000 0.138 3 A CA 0.046 52.189 52.037 0.177 0.000 0.024 3 A CB -1.727 17.328 19.000 0.091 0.000 3.974 3 A HN 0.792 nan 8.150 nan 0.000 0.548 4 I N 3.372 124.007 120.570 0.109 0.000 2.428 4 I HA 0.419 4.589 4.170 -0.000 0.000 0.279 4 I C 0.414 176.566 176.117 0.059 0.000 1.040 4 I CA -0.652 60.688 61.300 0.067 0.000 1.171 4 I CB 1.355 39.416 38.000 0.100 0.000 1.312 4 I HN 0.774 nan 8.210 nan 0.000 0.470 5 V N 7.059 127.013 119.914 0.066 0.000 2.863 5 V HA 0.463 4.583 4.120 -0.000 0.000 0.307 5 V C -0.338 175.796 176.094 0.067 0.000 1.061 5 V CA -0.293 62.051 62.300 0.073 0.000 1.024 5 V CB 1.903 33.779 31.823 0.089 0.000 1.049 5 V HN 0.709 nan 8.190 nan 0.000 0.471 6 K N 3.030 123.461 120.400 0.051 0.000 2.463 6 K HA 0.617 4.937 4.320 -0.000 0.000 0.255 6 K C -1.258 175.377 176.600 0.057 0.000 0.942 6 K CA -0.290 56.007 56.287 0.018 0.000 0.814 6 K CB 1.708 34.202 32.500 -0.009 0.000 1.122 6 K HN 0.872 nan 8.250 nan 0.000 0.425 7 T N 1.411 116.017 114.554 0.087 0.000 3.047 7 T HA 0.465 4.815 4.350 -0.000 0.000 0.340 7 T C 0.065 174.842 174.700 0.128 0.000 1.421 7 T CA 0.639 62.805 62.100 0.111 0.000 1.090 7 T CB 1.055 70.007 68.868 0.140 0.000 1.292 7 T HN 0.868 nan 8.240 nan 0.000 0.480 8 G N 1.608 110.459 108.800 0.085 0.000 2.143 8 G HA2 0.133 4.093 3.960 -0.000 0.000 0.248 8 G HA3 0.133 4.093 3.960 -0.000 0.000 0.248 8 G C 1.395 176.324 174.900 0.048 0.000 0.991 8 G CA 1.060 46.208 45.100 0.080 0.000 0.689 8 G HN 2.290 nan 8.290 nan 0.000 0.522 9 G N -1.656 107.156 108.800 0.020 0.000 2.199 9 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 9 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 9 G C 0.207 175.080 174.900 -0.046 0.000 0.982 9 G CA 1.328 46.424 45.100 -0.006 0.000 0.632 9 G HN 1.200 nan 8.290 nan 0.000 0.529 10 K N 0.367 120.719 120.400 -0.080 0.000 2.435 10 K HA 0.639 4.959 4.320 -0.000 0.000 0.251 10 K C 0.093 176.422 176.600 -0.452 0.000 0.954 10 K CA -0.762 55.382 56.287 -0.238 0.000 0.820 10 K CB 1.568 33.924 32.500 -0.240 0.000 1.292 10 K HN 0.435 nan 8.250 nan 0.000 0.436 11 Q N 1.284 120.739 119.800 -0.574 0.000 2.297 11 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 11 Q C -1.041 174.455 176.000 -0.839 0.000 1.045 11 Q CA -0.945 54.533 55.803 -0.543 0.000 0.861 11 Q CB 1.611 30.224 28.738 -0.208 0.000 1.344 11 Q HN 0.482 nan 8.270 nan 0.000 0.452 12 Y N -1.148 119.145 120.300 -0.011 0.000 2.644 12 Y HA 0.453 5.002 4.550 -0.000 0.000 0.338 12 Y C -0.714 175.150 175.900 -0.060 0.000 1.119 12 Y CA -1.287 56.795 58.100 -0.031 0.000 1.060 12 Y CB 1.926 40.368 38.460 -0.030 0.000 1.294 12 Y HN 0.623 nan 8.280 nan 0.000 0.472 13 R N 2.091 122.634 120.500 0.072 0.000 2.230 13 R HA 0.617 4.957 4.340 -0.000 0.000 0.337 13 R C -1.428 174.794 176.300 -0.130 0.000 1.063 13 R CA -0.492 55.535 56.100 -0.121 0.000 0.935 13 R CB 0.147 30.326 30.300 -0.201 0.000 1.121 13 R HN 0.611 nan 8.270 nan 0.000 0.486 14 V N 0.149 119.989 119.914 -0.123 0.000 2.834 14 V HA 0.653 4.773 4.120 -0.000 0.000 0.313 14 V C -0.136 175.882 176.094 -0.127 0.000 1.060 14 V CA -0.628 61.617 62.300 -0.092 0.000 0.989 14 V CB 1.750 33.556 31.823 -0.029 0.000 1.041 14 V HN 0.828 nan 8.190 nan 0.000 0.459 15 E N 1.859 122.010 120.200 -0.081 0.000 2.442 15 E HA 0.428 4.778 4.350 -0.000 0.000 0.271 15 E C -2.225 174.360 176.600 -0.024 0.000 1.002 15 E CA -1.701 54.666 56.400 -0.056 0.000 0.864 15 E CB 2.307 31.968 29.700 -0.065 0.000 1.573 15 E HN 0.524 nan 8.360 nan 0.000 0.456 16 P HA -0.247 nan 4.420 nan 0.000 0.222 16 P C 0.238 177.533 177.300 -0.009 0.000 0.821 16 P CA 1.431 64.530 63.100 -0.002 0.000 1.062 16 P CB -0.117 31.585 31.700 0.002 0.000 0.720 17 G N -1.534 107.259 108.800 -0.012 0.000 2.662 17 G HA2 0.564 4.524 3.960 -0.000 0.000 0.302 17 G HA3 0.564 4.524 3.960 -0.000 0.000 0.302 17 G C -0.423 174.465 174.900 -0.019 0.000 1.389 17 G CA -0.297 44.794 45.100 -0.015 0.000 0.998 17 G HN 0.411 nan 8.290 nan 0.000 0.502 18 L N -0.050 121.158 121.223 -0.024 0.000 1.353 18 L HA 0.558 4.898 4.340 -0.000 0.000 0.037 18 L C -0.293 176.556 176.870 -0.035 0.000 1.682 18 L CA 0.263 55.087 54.840 -0.028 0.000 1.015 18 L CB -1.434 40.606 42.059 -0.032 0.000 1.895 18 L HN 1.105 nan 8.230 nan 0.000 0.402 19 K N 0.329 120.699 120.400 -0.051 0.000 7.206 19 K HA -0.079 4.241 4.320 -0.000 0.000 0.574 19 K C -0.617 175.943 176.600 -0.066 0.000 2.585 19 K CA 1.461 57.704 56.287 -0.074 0.000 2.031 19 K CB -0.397 32.062 32.500 -0.068 0.000 2.135 19 K HN 0.569 nan 8.250 nan 0.000 0.221 20 L N 1.771 122.933 121.223 -0.102 0.000 2.790 20 L HA 0.649 4.989 4.340 -0.000 0.000 0.219 20 L C 0.168 177.003 176.870 -0.058 0.000 2.006 20 L CA -0.069 54.723 54.840 -0.080 0.000 2.500 20 L CB -0.257 41.734 42.059 -0.112 0.000 2.732 20 L HN 0.818 nan 8.230 nan 0.000 0.605 21 R N 0.241 120.697 120.500 -0.073 0.000 2.549 21 R HA 0.630 4.970 4.340 -0.000 0.000 0.267 21 R C -0.733 175.513 176.300 -0.091 0.000 1.045 21 R CA -0.566 55.553 56.100 0.031 0.000 1.115 21 R CB 0.189 30.424 30.300 -0.108 0.000 1.121 21 R HN 0.337 nan 8.270 nan 0.000 0.543 22 V N -3.266 116.654 119.914 0.011 0.000 3.076 22 V HA 0.368 4.488 4.120 -0.000 0.000 0.374 22 V C -0.701 175.445 176.094 0.087 0.000 1.303 22 V CA -0.961 61.319 62.300 -0.033 0.000 1.602 22 V CB -0.515 31.247 31.823 -0.102 0.000 1.167 22 V HN 0.740 nan 8.190 nan 0.000 0.596 23 E N 0.450 120.720 120.200 0.117 0.000 8.880 23 E HA -0.192 4.158 4.350 -0.000 0.000 0.183 23 E C -0.357 176.298 176.600 0.090 0.000 1.450 23 E CA 0.485 56.952 56.400 0.112 0.000 2.521 23 E CB -0.097 29.663 29.700 0.101 0.000 1.229 23 E HN 0.706 nan 8.360 nan 0.000 0.443 24 K N 0.687 121.110 120.400 0.038 0.000 2.201 24 K HA 0.497 4.817 4.320 -0.000 0.000 0.278 24 K C -0.223 176.352 176.600 -0.041 0.000 1.027 24 K CA -0.358 55.901 56.287 -0.048 0.000 0.909 24 K CB 0.424 32.870 32.500 -0.090 0.000 1.062 24 K HN 0.234 nan 8.250 nan 0.000 0.465 25 L N 2.792 123.977 121.223 -0.064 0.000 2.404 25 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 25 L C -0.415 176.450 176.870 -0.008 0.000 0.980 25 L CA -0.811 54.025 54.840 -0.007 0.000 0.836 25 L CB 1.798 43.883 42.059 0.044 0.000 1.238 25 L HN 0.546 nan 8.230 nan 0.000 0.408 26 D N 3.442 123.837 120.400 -0.009 0.000 2.426 26 D HA 0.353 4.993 4.640 -0.000 0.000 0.271 26 D C -0.238 176.100 176.300 0.064 0.000 1.376 26 D CA 0.661 54.668 54.000 0.012 0.000 1.149 26 D CB 0.364 41.168 40.800 0.007 0.000 1.118 26 D HN 0.590 nan 8.370 nan 0.000 0.529 27 A N 3.166 126.071 122.820 0.142 0.000 2.599 27 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 27 A C -0.374 177.275 177.584 0.107 0.000 1.101 27 A CA -0.919 51.188 52.037 0.118 0.000 0.674 27 A CB 0.900 19.956 19.000 0.093 0.000 1.277 27 A HN 0.394 nan 8.150 nan 0.000 0.419 28 E N 1.114 121.322 120.200 0.014 0.000 2.422 28 E HA 0.121 4.471 4.350 -0.000 0.000 0.260 28 E C -1.383 175.114 176.600 -0.171 0.000 1.108 28 E CA -1.074 55.294 56.400 -0.052 0.000 0.943 28 E CB 0.634 30.309 29.700 -0.041 0.000 0.961 28 E HN 0.457 nan 8.360 nan 0.000 0.443 29 P HA -0.111 nan 4.420 nan 0.000 0.217 29 P C 0.705 177.888 177.300 -0.195 0.000 1.151 29 P CA 1.279 64.196 63.100 -0.305 0.000 0.828 29 P CB 0.260 31.829 31.700 -0.217 0.000 0.788 30 G N -1.445 107.283 108.800 -0.121 0.000 3.519 30 G HA2 0.473 4.433 3.960 -0.000 0.000 0.269 30 G HA3 0.473 4.433 3.960 -0.000 0.000 0.269 30 G C 0.761 175.626 174.900 -0.058 0.000 1.028 30 G CA 0.431 45.481 45.100 -0.083 0.000 0.809 30 G HN 0.424 nan 8.290 nan 0.000 0.521 31 A N 0.224 123.010 122.820 -0.057 0.000 2.662 31 A HA 0.794 5.114 4.320 -0.000 0.000 0.234 31 A C 0.584 178.153 177.584 -0.025 0.000 1.851 31 A CA 0.527 52.544 52.037 -0.033 0.000 0.877 31 A CB 0.156 19.143 19.000 -0.023 0.000 1.697 31 A HN 0.342 nan 8.150 nan 0.000 0.700 32 T N -2.191 112.356 114.554 -0.011 0.000 2.827 32 T HA 0.507 4.857 4.350 -0.000 0.000 0.328 32 T C -0.965 173.738 174.700 0.005 0.000 1.598 32 T CA 0.162 62.259 62.100 -0.005 0.000 1.043 32 T CB 1.085 69.949 68.868 -0.005 0.000 1.447 32 T HN 1.761 nan 8.240 nan 0.000 0.491 33 V N -0.892 119.029 119.914 0.010 0.000 3.160 33 V HA 0.929 5.049 4.120 -0.000 0.000 0.310 33 V C -1.149 174.955 176.094 0.017 0.000 1.181 33 V CA -0.971 61.339 62.300 0.016 0.000 1.047 33 V CB 2.234 34.072 31.823 0.024 0.000 1.068 33 V HN 0.994 nan 8.190 nan 0.000 0.441 34 E N 1.268 121.480 120.200 0.019 0.000 2.187 34 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 34 E C -1.496 175.119 176.600 0.026 0.000 0.896 34 E CA -0.890 55.522 56.400 0.021 0.000 0.766 34 E CB 1.952 31.662 29.700 0.018 0.000 1.142 34 E HN 0.719 nan 8.360 nan 0.000 0.408 35 L N 7.264 128.505 121.223 0.030 0.000 2.589 35 L HA 0.230 4.570 4.340 -0.000 0.000 0.244 35 L C -1.660 175.230 176.870 0.033 0.000 1.159 35 L CA -1.704 53.158 54.840 0.036 0.000 1.074 35 L CB 0.311 42.397 42.059 0.046 0.000 1.391 35 L HN 0.549 nan 8.230 nan 0.000 0.423 36 P HA -0.172 nan 4.420 nan 0.000 0.220 36 P C 0.760 178.076 177.300 0.026 0.000 1.142 36 P CA 0.937 64.051 63.100 0.024 0.000 0.801 36 P CB -0.223 31.489 31.700 0.020 0.000 0.764 37 V N -1.285 118.647 119.914 0.030 0.000 2.403 37 V HA 0.306 4.426 4.120 -0.000 0.000 0.265 37 V C 0.056 176.172 176.094 0.036 0.000 1.034 37 V CA -0.071 62.247 62.300 0.030 0.000 1.036 37 V CB -0.437 31.406 31.823 0.033 0.000 1.032 37 V HN -0.041 nan 8.190 nan 0.000 0.478 38 L N 6.111 127.354 121.223 0.034 0.000 2.482 38 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 38 L C -1.660 175.235 176.870 0.041 0.000 0.957 38 L CA -0.627 54.237 54.840 0.041 0.000 0.836 38 L CB 2.174 44.258 42.059 0.041 0.000 1.324 38 L HN 0.529 nan 8.230 nan 0.000 0.406 39 L N 6.579 127.834 121.223 0.053 0.000 2.482 39 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 39 L C -0.490 176.431 176.870 0.085 0.000 0.967 39 L CA -0.636 54.236 54.840 0.054 0.000 0.851 39 L CB 1.415 43.501 42.059 0.044 0.000 1.242 39 L HN 0.607 nan 8.230 nan 0.000 0.404 40 L N 1.544 122.813 121.223 0.077 0.000 0.584 40 L HA 0.000 4.340 4.340 -0.000 0.000 0.356 40 L C 0.326 177.281 176.870 0.143 0.000 0.944 40 L CA 0.861 55.758 54.840 0.096 0.000 1.223 40 L CB -1.324 40.819 42.059 0.141 0.000 0.011 40 L HN 0.927 nan 8.230 nan 0.000 0.091 41 G N -0.806 108.062 108.800 0.113 0.000 2.782 41 G HA2 0.622 4.582 3.960 -0.000 0.000 0.304 41 G HA3 0.622 4.582 3.960 -0.000 0.000 0.304 41 G C 0.385 175.315 174.900 0.050 0.000 1.315 41 G CA 0.157 45.348 45.100 0.152 0.000 0.791 41 G HN 1.181 nan 8.290 nan 0.000 0.519 42 G N -0.800 108.051 108.800 0.085 0.000 3.314 42 G HA2 0.410 4.370 3.960 -0.000 0.000 0.238 42 G HA3 0.410 4.370 3.960 -0.000 0.000 0.238 42 G C 0.160 175.014 174.900 -0.076 0.000 1.184 42 G CA 0.191 45.281 45.100 -0.018 0.000 0.806 42 G HN 0.302 nan 8.290 nan 0.000 0.536 43 E N 0.579 120.735 120.200 -0.073 0.000 3.029 43 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 43 E C -0.209 176.349 176.600 -0.070 0.000 0.973 43 E CA -0.385 55.979 56.400 -0.060 0.000 1.242 43 E CB 0.289 29.975 29.700 -0.024 0.000 1.056 43 E HN 0.417 nan 8.360 nan 0.000 0.469 44 K N -0.142 120.191 120.400 -0.112 0.000 4.823 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.357 44 K C 0.527 177.096 176.600 -0.052 0.000 1.055 44 K CA 0.661 56.892 56.287 -0.094 0.000 1.110 44 K CB -1.829 30.627 32.500 -0.073 0.000 1.617 44 K HN 0.061 nan 8.250 nan 0.000 0.424 45 T N -0.152 114.379 114.554 -0.039 0.000 2.976 45 T HA 0.070 4.420 4.350 -0.000 0.000 0.257 45 T C 1.277 175.975 174.700 -0.004 0.000 1.051 45 T CA 0.540 62.635 62.100 -0.008 0.000 1.141 45 T CB 0.171 69.049 68.868 0.018 0.000 0.881 45 T HN 0.508 nan 8.240 nan 0.000 0.461 46 V N 1.143 121.053 119.914 -0.007 0.000 3.876 46 V HA -0.218 3.901 4.120 -0.000 0.000 0.550 46 V C -0.848 175.252 176.094 0.009 0.000 0.692 46 V CA 1.067 63.366 62.300 -0.002 0.000 2.121 46 V CB -0.186 31.632 31.823 -0.007 0.000 2.501 46 V HN 0.744 nan 8.190 nan 0.000 0.523 47 V N -0.947 118.972 119.914 0.008 0.000 3.161 47 V HA 0.681 4.801 4.120 -0.000 0.000 0.263 47 V C 1.037 177.135 176.094 0.007 0.000 0.838 47 V CA 0.698 63.005 62.300 0.011 0.000 1.057 47 V CB 0.116 31.949 31.823 0.016 0.000 0.943 47 V HN 2.176 nan 8.190 nan 0.000 0.500 48 G N 3.439 112.241 108.800 0.005 0.000 2.740 48 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 48 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 48 G C 0.715 175.617 174.900 0.003 0.000 1.156 48 G CA 2.222 47.323 45.100 0.003 0.000 0.766 48 G HN 1.200 nan 8.290 nan 0.000 0.623 49 T N -3.057 111.500 114.554 0.005 0.000 2.870 49 T HA 0.591 4.941 4.350 -0.000 0.000 0.277 49 T C -1.553 173.151 174.700 0.006 0.000 1.000 49 T CA -1.148 60.955 62.100 0.005 0.000 0.982 49 T CB 1.793 70.664 68.868 0.005 0.000 1.249 49 T HN -0.075 nan 8.240 nan 0.000 0.589 50 P HA -0.134 nan 4.420 nan 0.000 0.207 50 P C 0.790 178.096 177.300 0.011 0.000 1.115 50 P CA 0.926 64.030 63.100 0.007 0.000 0.956 50 P CB -0.438 31.265 31.700 0.006 0.000 0.774 51 V N -1.538 118.383 119.914 0.012 0.000 3.751 51 V HA 0.139 4.259 4.120 -0.000 0.000 0.274 51 V C 0.990 177.093 176.094 0.016 0.000 0.960 51 V CA -0.222 62.087 62.300 0.016 0.000 0.960 51 V CB 0.618 32.451 31.823 0.016 0.000 1.244 51 V HN -0.103 nan 8.190 nan 0.000 0.417 52 V N 0.713 120.638 119.914 0.019 0.000 2.572 52 V HA 0.307 4.427 4.120 -0.000 0.000 0.274 52 V C 0.594 176.698 176.094 0.017 0.000 1.075 52 V CA 0.108 62.419 62.300 0.018 0.000 1.237 52 V CB -1.299 30.537 31.823 0.022 0.000 1.517 52 V HN 0.992 nan 8.190 nan 0.000 0.616 53 E N 2.150 122.358 120.200 0.014 0.000 3.599 53 E HA -0.302 4.048 4.350 -0.000 0.000 0.411 53 E C 1.040 177.648 176.600 0.014 0.000 1.613 53 E CA 1.445 57.852 56.400 0.013 0.000 1.723 53 E CB -0.929 28.777 29.700 0.010 0.000 1.589 53 E HN 0.823 nan 8.360 nan 0.000 0.417 54 G N 0.734 109.542 108.800 0.013 0.000 2.369 54 G HA2 0.324 4.284 3.960 -0.000 0.000 0.287 54 G HA3 0.324 4.284 3.960 -0.000 0.000 0.287 54 G C -0.541 174.368 174.900 0.016 0.000 1.009 54 G CA 0.483 45.590 45.100 0.013 0.000 1.393 54 G HN 0.801 nan 8.290 nan 0.000 0.432 55 A N 1.599 124.430 122.820 0.018 0.000 2.319 55 A HA 0.608 4.928 4.320 -0.000 0.000 0.298 55 A C -0.259 177.340 177.584 0.025 0.000 1.003 55 A CA 0.023 52.073 52.037 0.022 0.000 0.901 55 A CB 0.186 19.200 19.000 0.024 0.000 1.042 55 A HN 2.109 nan 8.150 nan 0.000 0.352 56 S N 0.650 116.365 115.700 0.025 0.000 2.638 56 S HA 0.876 5.346 4.470 -0.000 0.000 0.274 56 S C -1.112 173.505 174.600 0.028 0.000 1.157 56 S CA -0.219 57.998 58.200 0.027 0.000 0.826 56 S CB 1.476 64.690 63.200 0.024 0.000 1.139 56 S HN 2.211 nan 8.310 nan 0.000 0.474 57 V N 1.165 121.097 119.914 0.029 0.000 2.547 57 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 57 V C -1.164 174.943 176.094 0.022 0.000 1.040 57 V CA -0.570 61.747 62.300 0.027 0.000 0.913 57 V CB 1.641 33.482 31.823 0.030 0.000 0.992 57 V HN 0.878 nan 8.190 nan 0.000 0.449 58 V N 6.732 126.656 119.914 0.017 0.000 2.326 58 V HA 0.794 4.914 4.120 -0.000 0.000 0.281 58 V C 0.268 176.366 176.094 0.008 0.000 1.015 58 V CA -0.069 62.238 62.300 0.013 0.000 0.823 58 V CB 1.002 32.831 31.823 0.010 0.000 1.009 58 V HN 1.095 nan 8.190 nan 0.000 0.436 59 A N 3.854 126.679 122.820 0.007 0.000 2.355 59 A HA 0.806 5.126 4.320 -0.000 0.000 0.324 59 A C -0.430 177.153 177.584 -0.001 0.000 1.117 59 A CA -0.662 51.376 52.037 0.001 0.000 0.785 59 A CB 1.388 20.388 19.000 -0.001 0.000 1.254 59 A HN 0.773 nan 8.150 nan 0.000 0.453 60 E N 0.926 121.122 120.200 -0.007 0.000 2.216 60 E HA 0.416 4.766 4.350 -0.000 0.000 0.279 60 E C -0.942 175.649 176.600 -0.015 0.000 0.997 60 E CA -0.525 55.868 56.400 -0.011 0.000 0.817 60 E CB 1.555 31.246 29.700 -0.015 0.000 1.096 60 E HN 0.563 nan 8.360 nan 0.000 0.393 61 V N 6.979 126.880 119.914 -0.021 0.000 2.389 61 V HA 0.066 4.186 4.120 -0.000 0.000 0.264 61 V C 0.266 176.322 176.094 -0.063 0.000 1.049 61 V CA -0.364 61.918 62.300 -0.031 0.000 0.932 61 V CB 0.486 32.292 31.823 -0.028 0.000 1.011 61 V HN 0.705 nan 8.190 nan 0.000 0.475 62 L N 7.207 128.396 121.223 -0.057 0.000 2.672 62 L HA 0.464 4.804 4.340 -0.000 0.000 0.236 62 L C 1.137 177.938 176.870 -0.114 0.000 1.186 62 L CA 1.217 56.015 54.840 -0.070 0.000 0.977 62 L CB -1.765 40.269 42.059 -0.042 0.000 1.203 62 L HN 1.055 nan 8.230 nan 0.000 0.448 63 G N -0.700 107.990 108.800 -0.183 0.000 2.566 63 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.599 63 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.599 63 G C -0.678 174.052 174.900 -0.284 0.000 1.292 63 G CA -0.830 44.080 45.100 -0.316 0.000 0.922 63 G HN 0.280 nan 8.290 nan 0.000 0.514 64 H N -0.345 118.613 119.070 -0.187 0.000 2.615 64 H HA 0.824 5.380 4.556 -0.000 0.000 0.346 64 H C 0.787 175.858 175.328 -0.428 0.000 1.200 64 H CA 0.074 55.944 56.048 -0.295 0.000 1.264 64 H CB 1.355 31.001 29.762 -0.193 0.000 1.699 64 H HN 1.393 nan 8.280 nan 0.000 0.567 65 G N -0.404 108.045 108.800 -0.585 0.000 2.684 65 G HA2 0.487 4.447 3.960 -0.000 0.000 0.290 65 G HA3 0.487 4.447 3.960 -0.000 0.000 0.290 65 G C -1.324 173.396 174.900 -0.300 0.000 1.425 65 G CA -0.898 43.812 45.100 -0.649 0.000 0.822 65 G HN 0.465 nan 8.290 nan 0.000 0.482 66 R N 0.576 121.144 120.500 0.113 0.000 2.407 66 R HA 0.523 4.863 4.340 -0.000 0.000 0.298 66 R C 0.793 177.236 176.300 0.238 0.000 1.166 66 R CA -0.111 56.099 56.100 0.183 0.000 1.006 66 R CB 0.523 30.852 30.300 0.049 0.000 1.145 66 R HN 0.988 nan 8.270 nan 0.000 0.538 67 G N 2.760 111.711 108.800 0.253 0.000 2.852 67 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 67 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 67 G C -0.099 174.797 174.900 -0.008 0.000 1.227 67 G CA -0.175 44.931 45.100 0.010 0.000 0.854 67 G HN 0.540 nan 8.290 nan 0.000 0.573 68 K N -0.324 120.055 120.400 -0.035 0.000 2.274 68 K HA 0.112 4.432 4.320 -0.000 0.000 0.255 68 K C 0.735 177.320 176.600 -0.025 0.000 1.005 68 K CA 0.326 56.601 56.287 -0.020 0.000 0.864 68 K CB 0.299 32.784 32.500 -0.024 0.000 1.013 68 K HN 0.490 nan 8.250 nan 0.000 0.519 69 K N 2.059 122.452 120.400 -0.012 0.000 2.185 69 K HA 0.315 4.635 4.320 -0.000 0.000 0.269 69 K C -0.825 175.787 176.600 0.019 0.000 0.987 69 K CA -0.365 55.919 56.287 -0.005 0.000 0.865 69 K CB 0.568 33.068 32.500 -0.001 0.000 1.090 69 K HN 0.463 nan 8.250 nan 0.000 0.450 70 I N 5.809 126.410 120.570 0.052 0.000 2.354 70 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 70 I C -0.376 175.786 176.117 0.076 0.000 0.989 70 I CA -0.866 60.476 61.300 0.070 0.000 1.188 70 I CB 1.407 39.473 38.000 0.109 0.000 1.342 70 I HN 0.459 nan 8.210 nan 0.000 0.457 71 L N 7.400 128.651 121.223 0.047 0.000 2.259 71 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 71 L C -0.210 176.679 176.870 0.032 0.000 1.051 71 L CA -0.825 54.038 54.840 0.038 0.000 0.824 71 L CB 1.038 43.110 42.059 0.021 0.000 1.206 71 L HN 0.404 nan 8.230 nan 0.000 0.429 72 V N 1.285 121.219 119.914 0.033 0.000 2.364 72 V HA 0.598 4.718 4.120 -0.000 0.000 0.272 72 V C 0.276 176.378 176.094 0.013 0.000 1.036 72 V CA -0.391 61.919 62.300 0.018 0.000 0.880 72 V CB 0.956 32.779 31.823 -0.001 0.000 0.991 72 V HN 0.763 nan 8.190 nan 0.000 0.460 73 S N 3.569 119.279 115.700 0.018 0.000 2.707 73 S HA 0.681 5.151 4.470 -0.000 0.000 0.303 73 S C -0.680 173.948 174.600 0.047 0.000 1.132 73 S CA -0.997 57.211 58.200 0.014 0.000 1.046 73 S CB 1.375 64.577 63.200 0.003 0.000 1.004 73 S HN 0.797 nan 8.310 nan 0.000 0.483 74 K N 2.014 122.443 120.400 0.049 0.000 2.106 74 K HA 0.700 5.020 4.320 -0.000 0.000 0.246 74 K C -1.129 175.593 176.600 0.203 0.000 0.987 74 K CA -0.755 55.603 56.287 0.117 0.000 0.904 74 K CB 1.142 33.721 32.500 0.131 0.000 1.071 74 K HN 0.727 nan 8.250 nan 0.000 0.453 75 F N 0.818 120.823 119.950 0.092 0.000 2.881 75 F HA 0.246 4.773 4.527 -0.000 0.000 0.348 75 F C -1.476 174.437 175.800 0.189 0.000 1.240 75 F CA -0.819 57.253 58.000 0.120 0.000 1.130 75 F CB 1.077 40.105 39.000 0.046 0.000 1.417 75 F HN 0.230 nan 8.300 nan 0.000 0.585 76 K N 5.491 125.915 120.400 0.040 0.000 2.253 76 K HA 0.650 4.970 4.320 -0.000 0.000 0.277 76 K C 0.127 176.391 176.600 -0.561 0.000 1.053 76 K CA -0.510 55.599 56.287 -0.297 0.000 0.892 76 K CB 1.692 34.116 32.500 -0.126 0.000 1.102 76 K HN 0.664 nan 8.250 nan 0.000 0.469 77 A N 2.766 125.115 122.820 -0.784 0.000 2.429 77 A HA 0.042 4.362 4.320 -0.000 0.000 0.242 77 A C 0.373 177.904 177.584 -0.088 0.000 1.088 77 A CA 0.188 51.960 52.037 -0.442 0.000 0.784 77 A CB -0.008 18.812 19.000 -0.301 0.000 1.038 77 A HN 0.943 nan 8.150 nan 0.000 0.501 78 K N -1.346 119.083 120.400 0.048 0.000 3.086 78 K HA -0.203 4.117 4.320 -0.000 0.000 0.288 78 K C 0.345 176.978 176.600 0.055 0.000 1.127 78 K CA 1.073 57.392 56.287 0.054 0.000 0.854 78 K CB -1.588 30.920 32.500 0.014 0.000 1.213 78 K HN 0.502 nan 8.250 nan 0.000 0.456 79 V N -0.318 119.647 119.914 0.085 0.000 3.432 79 V HA 0.043 4.163 4.120 -0.000 0.000 0.298 79 V C 0.490 176.677 176.094 0.154 0.000 1.464 79 V CA -0.133 62.217 62.300 0.084 0.000 1.046 79 V CB 0.711 32.551 31.823 0.028 0.000 0.887 79 V HN 0.294 nan 8.190 nan 0.000 0.441 80 Q N -0.044 119.884 119.800 0.212 0.000 2.470 80 Q HA -0.250 4.090 4.340 -0.000 0.000 0.294 80 Q C -0.594 175.565 176.000 0.265 0.000 1.356 80 Q CA 0.768 56.691 55.803 0.200 0.000 0.805 80 Q CB -1.666 27.146 28.738 0.123 0.000 1.157 80 Q HN 0.837 nan 8.270 nan 0.000 0.431 81 Y N 0.051 120.472 120.300 0.200 0.000 2.447 81 Y HA 0.552 5.102 4.550 -0.000 0.000 0.325 81 Y C -0.292 175.759 175.900 0.252 0.000 0.976 81 Y CA -0.822 57.380 58.100 0.170 0.000 1.280 81 Y CB 0.729 39.255 38.460 0.110 0.000 1.104 81 Y HN 0.006 nan 8.280 nan 0.000 0.486 82 R N 4.401 124.791 120.500 -0.183 0.000 2.670 82 R HA 0.683 5.023 4.340 -0.000 0.000 0.289 82 R C -1.209 174.891 176.300 -0.333 0.000 0.965 82 R CA -0.961 55.013 56.100 -0.209 0.000 0.899 82 R CB 1.520 31.730 30.300 -0.150 0.000 1.173 82 R HN 0.518 nan 8.270 nan 0.000 0.456 83 R N 1.420 121.766 120.500 -0.256 0.000 2.626 83 R HA 0.445 4.785 4.340 -0.000 0.000 0.274 83 R C -1.197 175.046 176.300 -0.095 0.000 1.031 83 R CA -0.912 55.072 56.100 -0.194 0.000 0.898 83 R CB 2.475 32.635 30.300 -0.234 0.000 1.222 83 R HN 0.555 nan 8.270 nan 0.000 0.455 84 K N 2.217 122.577 120.400 -0.067 0.000 2.578 84 K HA 0.385 4.705 4.320 -0.000 0.000 0.250 84 K C -1.194 175.396 176.600 -0.017 0.000 0.955 84 K CA -0.415 55.851 56.287 -0.036 0.000 0.825 84 K CB 1.531 34.008 32.500 -0.038 0.000 1.151 84 K HN 0.409 nan 8.250 nan 0.000 0.432 85 K N 1.657 122.057 120.400 -0.000 0.000 2.316 85 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 85 K C -0.622 176.003 176.600 0.042 0.000 0.934 85 K CA -0.993 55.305 56.287 0.019 0.000 0.802 85 K CB 2.079 34.592 32.500 0.022 0.000 1.171 85 K HN 0.730 nan 8.250 nan 0.000 0.426 86 G N 1.576 110.407 108.800 0.051 0.000 2.335 86 G HA2 0.302 4.262 3.960 -0.000 0.000 0.316 86 G HA3 0.302 4.262 3.960 -0.000 0.000 0.316 86 G C -1.428 173.540 174.900 0.113 0.000 1.129 86 G CA -0.007 45.130 45.100 0.061 0.000 0.899 86 G HN 0.620 nan 8.290 nan 0.000 0.448 87 H N 1.537 120.611 119.070 0.006 0.000 2.667 87 H HA 0.590 5.146 4.556 -0.000 0.000 0.353 87 H C -0.403 174.932 175.328 0.012 0.000 1.072 87 H CA -0.890 55.164 56.048 0.009 0.000 1.214 87 H CB 1.255 31.022 29.762 0.009 0.000 1.600 87 H HN 0.393 nan 8.280 nan 0.000 0.527 88 R N 4.533 124.653 120.500 -0.633 0.000 2.472 88 R HA 0.162 4.502 4.340 -0.000 0.000 0.294 88 R C -0.799 175.213 176.300 -0.479 0.000 1.243 88 R CA -1.032 54.817 56.100 -0.418 0.000 1.023 88 R CB 1.632 31.834 30.300 -0.164 0.000 1.157 88 R HN 0.572 nan 8.270 nan 0.000 0.530 89 Q N 3.272 122.829 119.800 -0.405 0.000 2.262 89 Q HA 0.152 4.492 4.340 -0.000 0.000 0.272 89 Q C -2.176 173.824 176.000 0.001 0.000 1.076 89 Q CA -1.350 54.372 55.803 -0.134 0.000 0.905 89 Q CB 0.813 29.569 28.738 0.030 0.000 1.182 89 Q HN 0.263 nan 8.270 nan 0.000 0.390 90 P HA 0.188 nan 4.420 nan 0.000 0.276 90 P C -1.185 176.249 177.300 0.222 0.000 1.244 90 P CA 0.004 63.176 63.100 0.120 0.000 0.801 90 P CB 0.483 32.190 31.700 0.011 0.000 1.006 91 Y N -2.269 118.006 120.300 -0.042 0.000 2.829 91 Y HA 0.833 5.383 4.550 -0.000 0.000 0.322 91 Y C -1.110 174.789 175.900 -0.001 0.000 1.357 91 Y CA -1.200 56.884 58.100 -0.027 0.000 1.081 91 Y CB 1.147 39.600 38.460 -0.012 0.000 1.339 91 Y HN 0.380 nan 8.280 nan 0.000 0.469 92 T N -1.269 113.314 114.554 0.049 0.000 3.143 92 T HA 0.365 4.715 4.350 -0.000 0.000 0.312 92 T C -1.266 173.488 174.700 0.090 0.000 0.986 92 T CA -0.786 61.349 62.100 0.057 0.000 1.024 92 T CB 1.398 70.400 68.868 0.223 0.000 1.030 92 T HN 0.765 nan 8.240 nan 0.000 0.448 93 E N 2.499 122.716 120.200 0.029 0.000 2.390 93 E HA 0.490 4.840 4.350 -0.000 0.000 0.261 93 E C -0.325 176.292 176.600 0.027 0.000 1.076 93 E CA -0.449 55.999 56.400 0.080 0.000 0.905 93 E CB 0.882 30.623 29.700 0.069 0.000 0.984 93 E HN 0.541 nan 8.360 nan 0.000 0.427 94 L N 2.227 123.457 121.223 0.011 0.000 2.303 94 L HA 0.604 4.944 4.340 -0.000 0.000 0.256 94 L C -0.811 176.048 176.870 -0.019 0.000 1.034 94 L CA -1.022 53.813 54.840 -0.009 0.000 0.832 94 L CB 1.657 43.706 42.059 -0.017 0.000 1.403 94 L HN 0.378 nan 8.230 nan 0.000 0.419 95 L N 2.255 123.467 121.223 -0.019 0.000 2.476 95 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 95 L C -0.913 175.947 176.870 -0.017 0.000 0.965 95 L CA -0.755 54.073 54.840 -0.020 0.000 0.845 95 L CB 1.930 43.979 42.059 -0.016 0.000 1.259 95 L HN 0.399 nan 8.230 nan 0.000 0.403 96 I N 5.177 125.734 120.570 -0.021 0.000 2.581 96 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 96 I C 1.142 177.254 176.117 -0.009 0.000 1.129 96 I CA 0.285 61.577 61.300 -0.015 0.000 1.397 96 I CB 0.651 38.640 38.000 -0.020 0.000 1.399 96 I HN 0.674 nan 8.210 nan 0.000 0.537 97 K N 4.553 124.951 120.400 -0.004 0.000 2.128 97 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 97 K C 0.644 177.246 176.600 0.003 0.000 1.050 97 K CA 0.831 57.117 56.287 -0.002 0.000 0.966 97 K CB 0.659 33.159 32.500 -0.001 0.000 0.759 97 K HN 0.780 nan 8.250 nan 0.000 0.454 98 E N 0.579 120.782 120.200 0.006 0.000 2.389 98 E HA 0.086 4.436 4.350 -0.000 0.000 0.281 98 E C -1.448 175.162 176.600 0.016 0.000 1.072 98 E CA -0.494 55.913 56.400 0.011 0.000 0.845 98 E CB 1.136 30.843 29.700 0.011 0.000 1.239 98 E HN -0.044 nan 8.360 nan 0.000 0.434 99 I N 0.945 121.529 120.570 0.023 0.000 2.354 99 I HA 0.554 4.724 4.170 -0.000 0.000 0.286 99 I C -0.399 175.738 176.117 0.033 0.000 1.007 99 I CA -0.764 60.555 61.300 0.031 0.000 1.167 99 I CB 0.438 38.463 38.000 0.043 0.000 1.320 99 I HN 0.582 nan 8.210 nan 0.000 0.458 100 R N 4.346 124.864 120.500 0.029 0.000 2.599 100 R HA 0.956 5.296 4.340 -0.000 0.000 0.295 100 R C -0.522 175.795 176.300 0.027 0.000 0.963 100 R CA -0.731 55.385 56.100 0.026 0.000 0.883 100 R CB 2.325 32.637 30.300 0.020 0.000 1.171 100 R HN 0.841 nan 8.270 nan 0.000 0.450 101 G N 0.000 108.815 108.800 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 45.114 45.100 0.024 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925