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 2ii8_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLSIGRTCWA IAEGYIPPXX XXXXXXXXXX ETVCILNAGD EDAHVEITIY DATA SEQUENCE YSDKEPVGPY RLTVPARRTK HVRFNDLNDP APIPHDTDFA SVIQSNVPIV DATA SEQUENCE VQHT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 2.980 124.209 121.223 0.010 0.000 2.255 2 L HA 0.736 5.075 4.340 -0.001 0.000 0.289 2 L C -0.307 176.574 176.870 0.018 0.000 1.046 2 L CA 0.223 55.071 54.840 0.014 0.000 0.816 2 L CB 1.141 43.209 42.059 0.014 0.000 1.197 2 L HN 0.334 nan 8.230 nan 0.000 0.427 3 S N 6.177 121.890 115.700 0.021 0.000 2.601 3 S HA 0.707 5.176 4.470 -0.001 0.000 0.312 3 S C -0.567 174.056 174.600 0.038 0.000 1.107 3 S CA -0.456 57.760 58.200 0.027 0.000 1.129 3 S CB -0.093 63.119 63.200 0.021 0.000 0.982 3 S HN 0.449 nan 8.310 nan 0.000 0.469 4 I N 3.233 123.834 120.570 0.053 0.000 2.533 4 I HA 0.799 4.969 4.170 -0.001 0.000 0.290 4 I C 0.581 176.768 176.117 0.118 0.000 1.056 4 I CA -0.654 60.690 61.300 0.073 0.000 1.057 4 I CB 1.845 39.884 38.000 0.065 0.000 1.240 4 I HN 0.780 nan 8.210 nan 0.000 0.423 5 G N 4.860 113.754 108.800 0.157 0.000 2.428 5 G HA2 0.009 3.968 3.960 -0.001 0.000 0.202 5 G HA3 0.009 3.968 3.960 -0.001 0.000 0.202 5 G C -1.082 173.928 174.900 0.184 0.000 1.247 5 G CA -0.405 44.872 45.100 0.294 0.000 1.020 5 G HN 0.971 nan 8.290 nan 0.000 0.529 6 R N -2.761 117.884 120.500 0.243 0.000 2.781 6 R HA 0.769 5.109 4.340 -0.001 0.000 0.268 6 R C 0.805 177.172 176.300 0.112 0.000 1.047 6 R CA 0.060 56.167 56.100 0.013 0.000 0.925 6 R CB 0.812 30.931 30.300 -0.303 0.000 1.246 6 R HN 1.060 nan 8.270 nan 0.000 0.456 7 T N -3.427 111.134 114.554 0.012 0.000 3.060 7 T HA 0.184 4.534 4.350 -0.001 0.000 0.249 7 T C 0.424 175.175 174.700 0.086 0.000 1.079 7 T CA -0.143 62.007 62.100 0.082 0.000 1.013 7 T CB -0.239 68.656 68.868 0.046 0.000 0.975 7 T HN 0.457 nan 8.240 nan 0.000 0.518 8 C N 1.200 120.469 119.300 -0.052 0.000 2.481 8 C HA 0.772 5.231 4.460 -0.001 0.000 0.324 8 C C -2.036 172.851 174.990 -0.173 0.000 1.170 8 C CA -1.252 57.758 59.018 -0.014 0.000 1.361 8 C CB -0.082 27.642 27.740 -0.026 0.000 1.977 8 C HN 0.630 nan 8.230 nan 0.000 0.459 9 W N 3.721 125.041 121.300 0.033 0.000 2.936 9 W HA 0.700 5.359 4.660 -0.001 0.000 0.338 9 W C -0.325 176.209 176.519 0.025 0.000 1.121 9 W CA -0.320 57.043 57.345 0.031 0.000 1.209 9 W CB 1.983 31.469 29.460 0.043 0.000 1.420 9 W HN 0.947 nan 8.180 nan 0.000 0.516 10 A N 3.150 126.110 122.820 0.234 0.000 2.356 10 A HA 0.851 5.171 4.320 -0.001 0.000 0.310 10 A C -1.347 176.281 177.584 0.074 0.000 1.075 10 A CA -0.716 51.386 52.037 0.109 0.000 0.746 10 A CB 0.715 19.720 19.000 0.007 0.000 1.221 10 A HN 0.612 nan 8.150 nan 0.000 0.443 11 I N 2.853 123.423 120.570 -0.000 0.000 2.354 11 I HA 0.328 4.498 4.170 -0.001 0.000 0.286 11 I C 1.208 177.228 176.117 -0.162 0.000 1.007 11 I CA -0.477 60.718 61.300 -0.174 0.000 1.167 11 I CB 1.910 39.755 38.000 -0.258 0.000 1.320 11 I HN 0.791 nan 8.210 nan 0.000 0.458 12 A N 4.520 127.251 122.820 -0.148 0.000 2.119 12 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 12 A C 0.877 178.359 177.584 -0.171 0.000 1.152 12 A CA 1.052 53.012 52.037 -0.129 0.000 0.708 12 A CB -0.136 18.814 19.000 -0.083 0.000 0.805 12 A HN 0.677 nan 8.150 nan 0.000 0.460 13 E N -0.655 119.410 120.200 -0.224 0.000 2.199 13 E HA 0.594 4.943 4.350 -0.001 0.000 0.269 13 E C -0.361 175.950 176.600 -0.482 0.000 0.899 13 E CA -0.106 56.126 56.400 -0.280 0.000 0.772 13 E CB 1.497 31.093 29.700 -0.173 0.000 1.155 13 E HN 0.272 nan 8.360 nan 0.000 0.408 14 G N 2.359 110.691 108.800 -0.780 0.000 2.742 14 G HA2 0.540 4.500 3.960 -0.001 0.000 0.296 14 G HA3 0.540 4.500 3.960 -0.001 0.000 0.296 14 G C -2.164 172.034 174.900 -1.170 0.000 1.436 14 G CA -0.662 43.595 45.100 -1.405 0.000 0.928 14 G HN 0.423 nan 8.290 nan 0.000 0.520 15 Y N 1.223 121.056 120.300 -0.778 0.000 2.314 15 Y HA 0.515 5.065 4.550 -0.000 0.000 0.317 15 Y C -1.475 174.408 175.900 -0.028 0.000 1.234 15 Y CA -0.933 57.017 58.100 -0.251 0.000 1.111 15 Y CB 1.197 39.552 38.460 -0.175 0.000 1.283 15 Y HN 0.567 nan 8.280 nan 0.000 0.418 16 I N 9.084 129.408 120.570 -0.410 0.000 2.330 16 I HA 0.396 4.566 4.170 -0.001 0.000 0.289 16 I C -2.247 173.503 176.117 -0.612 0.000 1.001 16 I CA -2.155 58.900 61.300 -0.408 0.000 1.193 16 I CB 1.482 39.177 38.000 -0.509 0.000 1.345 16 I HN 0.366 nan 8.210 nan 0.000 0.461 17 P HA 0.175 nan 4.420 nan 0.000 0.268 17 P C -2.339 175.001 177.300 0.066 0.000 1.205 17 P CA -0.887 62.206 63.100 -0.012 0.000 0.771 17 P CB -0.297 31.512 31.700 0.182 0.000 0.858 32 T N 2.045 116.653 114.554 0.090 0.000 2.807 32 T HA 0.669 5.019 4.350 -0.001 0.000 0.279 32 T C -0.522 174.084 174.700 -0.157 0.000 0.993 32 T CA -0.673 61.373 62.100 -0.090 0.000 0.970 32 T CB 1.960 70.791 68.868 -0.062 0.000 0.950 32 T HN 0.049 nan 8.240 nan 0.000 0.441 33 V N 2.541 122.253 119.914 -0.336 0.000 2.407 33 V HA 0.319 4.438 4.120 -0.001 0.000 0.278 33 V C 0.209 176.126 176.094 -0.296 0.000 1.037 33 V CA -0.868 61.265 62.300 -0.278 0.000 0.900 33 V CB 0.715 32.327 31.823 -0.353 0.000 0.983 33 V HN 1.029 nan 8.190 nan 0.000 0.459 34 C N 6.525 125.626 119.300 -0.332 0.000 2.319 34 C HA 0.679 5.139 4.460 -0.001 0.000 0.335 34 C C 0.162 174.994 174.990 -0.263 0.000 1.274 34 C CA -0.632 58.133 59.018 -0.422 0.000 1.806 34 C CB -0.174 27.205 27.740 -0.601 0.000 2.329 34 C HN 0.729 nan 8.230 nan 0.000 0.524 35 I N 3.792 124.265 120.570 -0.162 0.000 2.465 35 I HA 0.469 4.638 4.170 -0.001 0.000 0.291 35 I C -0.647 175.424 176.117 -0.077 0.000 1.014 35 I CA -0.555 60.654 61.300 -0.151 0.000 1.093 35 I CB 1.626 39.556 38.000 -0.116 0.000 1.267 35 I HN 0.396 nan 8.210 nan 0.000 0.431 36 L N 6.531 127.700 121.223 -0.091 0.000 2.341 36 L HA 0.541 4.881 4.340 -0.001 0.000 0.278 36 L C -0.756 176.101 176.870 -0.021 0.000 1.005 36 L CA -0.109 54.709 54.840 -0.038 0.000 0.818 36 L CB 1.449 43.487 42.059 -0.034 0.000 1.259 36 L HN 0.510 nan 8.230 nan 0.000 0.418 37 N N 3.825 122.524 118.700 -0.002 0.000 2.621 37 N HA 0.448 5.187 4.740 -0.001 0.000 0.237 37 N C 0.173 175.690 175.510 0.012 0.000 0.997 37 N CA 0.199 53.255 53.050 0.011 0.000 0.918 37 N CB 1.633 40.127 38.487 0.011 0.000 1.122 37 N HN 0.765 nan 8.380 nan 0.000 0.510 38 A N 2.071 124.902 122.820 0.017 0.000 2.251 38 A HA 0.335 4.655 4.320 -0.001 0.000 0.209 38 A C 1.084 178.676 177.584 0.014 0.000 1.187 38 A CA 0.257 52.304 52.037 0.015 0.000 0.823 38 A CB -0.385 18.627 19.000 0.020 0.000 0.846 38 A HN 0.575 nan 8.150 nan 0.000 0.486 39 G N -1.387 107.422 108.800 0.014 0.000 2.557 39 G HA2 0.380 4.340 3.960 -0.001 0.000 0.292 39 G HA3 0.380 4.340 3.960 -0.001 0.000 0.292 39 G C -0.199 174.703 174.900 0.004 0.000 1.237 39 G CA -0.197 44.909 45.100 0.010 0.000 0.978 39 G HN 0.085 nan 8.290 nan 0.000 0.498 40 D N -1.136 119.264 120.400 0.001 0.000 2.339 40 D HA 0.083 4.723 4.640 -0.001 0.000 0.217 40 D C 0.513 176.809 176.300 -0.007 0.000 1.050 40 D CA 0.502 54.501 54.000 -0.001 0.000 0.856 40 D CB 0.669 41.469 40.800 0.000 0.000 0.922 40 D HN 0.520 nan 8.370 nan 0.000 0.518 41 E N 0.912 121.102 120.200 -0.016 0.000 2.222 41 E HA 0.160 4.509 4.350 -0.001 0.000 0.267 41 E C -1.001 175.569 176.600 -0.050 0.000 0.884 41 E CA -0.800 55.578 56.400 -0.036 0.000 0.764 41 E CB 1.425 31.095 29.700 -0.050 0.000 1.169 41 E HN -0.243 nan 8.360 nan 0.000 0.413 42 D N 1.730 122.093 120.400 -0.061 0.000 2.443 42 D HA 0.183 4.823 4.640 -0.001 0.000 0.239 42 D C -0.689 175.518 176.300 -0.154 0.000 1.136 42 D CA 0.395 54.363 54.000 -0.052 0.000 0.879 42 D CB 1.120 41.931 40.800 0.018 0.000 1.195 42 D HN 0.440 nan 8.370 nan 0.000 0.443 43 A N 2.967 125.756 122.820 -0.051 0.000 2.274 43 A HA 0.343 4.663 4.320 -0.001 0.000 0.309 43 A C -0.721 176.918 177.584 0.092 0.000 1.226 43 A CA -0.635 51.378 52.037 -0.039 0.000 0.853 43 A CB 0.362 19.376 19.000 0.023 0.000 1.146 43 A HN 0.475 nan 8.150 nan 0.000 0.518 44 H N 2.145 121.237 119.070 0.036 0.000 2.641 44 H HA 0.397 4.952 4.556 -0.001 0.000 0.295 44 H C -0.340 175.016 175.328 0.047 0.000 1.070 44 H CA -0.554 55.516 56.048 0.036 0.000 1.257 44 H CB 0.661 30.442 29.762 0.032 0.000 1.393 44 H HN 0.292 nan 8.280 nan 0.000 0.464 45 V N 3.873 123.886 119.914 0.165 0.000 2.539 45 V HA 0.240 4.360 4.120 -0.001 0.000 0.292 45 V C 0.415 176.581 176.094 0.119 0.000 1.045 45 V CA -0.603 61.771 62.300 0.122 0.000 0.945 45 V CB 1.747 33.623 31.823 0.088 0.000 0.993 45 V HN 0.707 nan 8.190 nan 0.000 0.464 46 E N 4.276 124.551 120.200 0.125 0.000 2.224 46 E HA 0.567 4.916 4.350 -0.001 0.000 0.265 46 E C -1.349 175.347 176.600 0.160 0.000 0.878 46 E CA -0.524 55.955 56.400 0.133 0.000 0.759 46 E CB 2.675 32.443 29.700 0.114 0.000 1.164 46 E HN 0.506 nan 8.360 nan 0.000 0.414 47 I N 1.977 122.669 120.570 0.203 0.000 2.404 47 I HA 0.314 4.483 4.170 -0.001 0.000 0.293 47 I C -0.273 176.023 176.117 0.298 0.000 0.992 47 I CA -0.529 60.910 61.300 0.231 0.000 1.149 47 I CB 2.025 40.135 38.000 0.183 0.000 1.315 47 I HN 0.337 nan 8.210 nan 0.000 0.446 48 T N 6.297 121.003 114.554 0.254 0.000 2.807 48 T HA 0.553 4.903 4.350 -0.001 0.000 0.279 48 T C -0.236 174.563 174.700 0.165 0.000 0.993 48 T CA -0.444 61.771 62.100 0.192 0.000 0.970 48 T CB 1.535 70.488 68.868 0.142 0.000 0.950 48 T HN 0.181 nan 8.240 nan 0.000 0.441 49 I N 3.325 123.905 120.570 0.017 0.000 2.377 49 I HA 0.415 4.585 4.170 -0.001 0.000 0.293 49 I C -0.743 175.158 176.117 -0.360 0.000 0.987 49 I CA -0.851 60.376 61.300 -0.122 0.000 1.185 49 I CB 1.083 38.913 38.000 -0.283 0.000 1.341 49 I HN 0.619 nan 8.210 nan 0.000 0.455 50 Y N 5.410 125.540 120.300 -0.282 0.000 2.487 50 Y HA 0.572 5.122 4.550 -0.001 0.000 0.337 50 Y C -0.404 175.240 175.900 -0.428 0.000 1.076 50 Y CA -0.426 57.544 58.100 -0.217 0.000 1.115 50 Y CB 1.708 40.128 38.460 -0.066 0.000 1.235 50 Y HN 0.343 nan 8.280 nan 0.000 0.468 51 Y N -1.365 119.059 120.300 0.206 0.000 2.634 51 Y HA 0.249 4.798 4.550 -0.001 0.000 0.340 51 Y C 1.056 177.032 175.900 0.127 0.000 1.058 51 Y CA -0.840 57.349 58.100 0.149 0.000 1.081 51 Y CB 1.830 40.344 38.460 0.090 0.000 1.295 51 Y HN 0.533 nan 8.280 nan 0.000 0.487 52 S N -1.119 114.748 115.700 0.278 0.000 2.489 52 S HA -0.070 4.399 4.470 -0.001 0.000 0.228 52 S C 0.342 175.026 174.600 0.141 0.000 0.995 52 S CA 1.292 59.592 58.200 0.166 0.000 0.934 52 S CB -0.177 63.098 63.200 0.126 0.000 0.771 52 S HN 0.783 nan 8.310 nan 0.000 0.522 53 D N 0.199 120.692 120.400 0.155 0.000 2.563 53 D HA 0.194 4.834 4.640 -0.001 0.000 0.256 53 D C -0.099 176.242 176.300 0.068 0.000 1.400 53 D CA -0.399 53.655 54.000 0.090 0.000 0.800 53 D CB -0.230 40.605 40.800 0.060 0.000 1.145 53 D HN 0.644 nan 8.370 nan 0.000 0.501 54 K N -0.823 119.639 120.400 0.104 0.000 2.555 54 K HA 0.461 4.781 4.320 -0.001 0.000 0.279 54 K C -0.538 176.133 176.600 0.117 0.000 0.986 54 K CA -0.891 55.431 56.287 0.059 0.000 0.880 54 K CB 1.644 34.118 32.500 -0.044 0.000 1.474 54 K HN -0.323 nan 8.250 nan 0.000 0.433 55 E N 2.030 122.271 120.200 0.068 0.000 2.436 55 E HA 0.072 4.421 4.350 -0.001 0.000 0.262 55 E C -1.960 174.677 176.600 0.062 0.000 1.063 55 E CA -1.129 55.303 56.400 0.054 0.000 0.944 55 E CB -0.010 29.701 29.700 0.018 0.000 0.950 55 E HN 0.461 nan 8.360 nan 0.000 0.444 56 P HA 0.081 nan 4.420 nan 0.000 0.272 56 P C -0.483 176.757 177.300 -0.099 0.000 1.230 56 P CA -0.176 62.773 63.100 -0.252 0.000 0.788 56 P CB 0.640 31.824 31.700 -0.859 0.000 0.949 57 V N 0.785 120.683 119.914 -0.027 0.000 2.555 57 V HA 0.844 4.963 4.120 -0.001 0.000 0.302 57 V C 0.672 176.792 176.094 0.044 0.000 1.038 57 V CA 0.266 62.589 62.300 0.039 0.000 0.887 57 V CB 1.080 33.011 31.823 0.179 0.000 0.991 57 V HN 1.122 nan 8.190 nan 0.000 0.434 58 G N 4.886 113.627 108.800 -0.099 0.000 2.356 58 G HA2 0.351 4.310 3.960 -0.001 0.000 0.288 58 G HA3 0.351 4.310 3.960 -0.001 0.000 0.288 58 G C -3.341 171.480 174.900 -0.131 0.000 1.302 58 G CA -0.613 44.393 45.100 -0.157 0.000 0.887 58 G HN 0.604 nan 8.290 nan 0.000 0.521 59 P HA 0.474 nan 4.420 nan 0.000 0.281 59 P C -1.344 175.899 177.300 -0.095 0.000 1.252 59 P CA -0.128 62.964 63.100 -0.015 0.000 0.778 59 P CB 0.455 32.170 31.700 0.026 0.000 0.895 60 Y N 1.928 122.240 120.300 0.021 0.000 2.393 60 Y HA 0.269 4.819 4.550 -0.001 0.000 0.338 60 Y C 1.487 177.400 175.900 0.022 0.000 1.029 60 Y CA 0.080 58.191 58.100 0.019 0.000 1.239 60 Y CB 0.797 39.273 38.460 0.027 0.000 1.170 60 Y HN 0.125 nan 8.280 nan 0.000 0.515 61 R N 4.473 125.047 120.500 0.124 0.000 2.460 61 R HA 0.792 5.131 4.340 -0.001 0.000 0.303 61 R C -1.315 175.026 176.300 0.068 0.000 0.968 61 R CA -0.968 55.178 56.100 0.076 0.000 0.889 61 R CB 1.332 31.645 30.300 0.021 0.000 1.123 61 R HN 0.685 nan 8.270 nan 0.000 0.455 62 L N -2.095 119.165 121.223 0.061 0.000 2.671 62 L HA 0.638 4.977 4.340 -0.001 0.000 0.259 62 L C -0.833 176.075 176.870 0.063 0.000 1.021 62 L CA -0.777 54.091 54.840 0.046 0.000 0.871 62 L CB 2.246 44.328 42.059 0.038 0.000 1.472 62 L HN 0.295 nan 8.230 nan 0.000 0.410 63 T N 0.816 115.406 114.554 0.060 0.000 2.807 63 T HA 0.711 5.061 4.350 -0.001 0.000 0.279 63 T C -0.876 173.870 174.700 0.077 0.000 0.993 63 T CA -0.450 61.716 62.100 0.109 0.000 0.970 63 T CB 1.797 70.730 68.868 0.109 0.000 0.950 63 T HN 0.515 nan 8.240 nan 0.000 0.441 64 V N 6.529 126.491 119.914 0.079 0.000 2.334 64 V HA 0.339 4.458 4.120 -0.001 0.000 0.281 64 V C -2.257 173.863 176.094 0.045 0.000 1.016 64 V CA -2.184 60.144 62.300 0.046 0.000 0.832 64 V CB 0.986 32.825 31.823 0.027 0.000 0.999 64 V HN 0.676 nan 8.190 nan 0.000 0.439 65 P HA 0.150 nan 4.420 nan 0.000 0.270 65 P C 0.035 177.346 177.300 0.018 0.000 1.223 65 P CA -0.048 63.072 63.100 0.033 0.000 0.785 65 P CB 0.504 32.220 31.700 0.027 0.000 0.923 66 A N 3.278 126.106 122.820 0.012 0.000 2.600 66 A HA -0.138 4.181 4.320 -0.001 0.000 0.244 66 A C 0.645 178.234 177.584 0.007 0.000 1.016 66 A CA 0.451 52.491 52.037 0.006 0.000 0.778 66 A CB -1.032 17.970 19.000 0.004 0.000 0.920 66 A HN 0.699 nan 8.150 nan 0.000 0.513 67 R N -0.012 120.491 120.500 0.006 0.000 3.422 67 R HA -0.163 4.177 4.340 -0.001 0.000 0.267 67 R C -0.276 176.027 176.300 0.005 0.000 1.074 67 R CA 1.054 57.158 56.100 0.006 0.000 0.718 67 R CB -1.371 28.932 30.300 0.005 0.000 1.157 67 R HN 0.728 nan 8.270 nan 0.000 0.440 68 R N -0.785 119.718 120.500 0.006 0.000 2.855 68 R HA 0.540 4.879 4.340 -0.001 0.000 0.266 68 R C 0.028 176.333 176.300 0.007 0.000 1.034 68 R CA -0.738 55.364 56.100 0.004 0.000 0.944 68 R CB 1.709 32.012 30.300 0.004 0.000 1.219 68 R HN 0.048 nan 8.270 nan 0.000 0.474 69 T N -0.141 114.418 114.554 0.008 0.000 2.942 69 T HA 0.626 4.976 4.350 -0.001 0.000 0.289 69 T C -1.219 173.503 174.700 0.037 0.000 1.044 69 T CA -0.597 61.519 62.100 0.028 0.000 1.023 69 T CB 1.278 70.175 68.868 0.049 0.000 1.123 69 T HN 0.459 nan 8.240 nan 0.000 0.512 70 K N 1.471 121.923 120.400 0.087 0.000 2.550 70 K HA 0.309 4.629 4.320 -0.001 0.000 0.252 70 K C -1.476 175.247 176.600 0.206 0.000 0.943 70 K CA -0.631 55.707 56.287 0.084 0.000 0.806 70 K CB 1.112 33.628 32.500 0.028 0.000 1.289 70 K HN 0.793 nan 8.250 nan 0.000 0.435 71 H N 2.092 121.120 119.070 -0.070 0.000 2.488 71 H HA 0.322 4.877 4.556 -0.001 0.000 0.322 71 H C -0.737 174.527 175.328 -0.107 0.000 1.078 71 H CA -1.085 54.910 56.048 -0.088 0.000 1.260 71 H CB 1.715 31.437 29.762 -0.067 0.000 1.425 71 H HN 0.084 nan 8.280 nan 0.000 0.471 72 V N 5.362 125.228 119.914 -0.080 0.000 2.357 72 V HA 0.228 4.348 4.120 -0.001 0.000 0.284 72 V C 0.319 176.267 176.094 -0.244 0.000 1.018 72 V CA -0.716 61.486 62.300 -0.163 0.000 0.841 72 V CB 1.236 32.912 31.823 -0.244 0.000 0.991 72 V HN 0.724 nan 8.190 nan 0.000 0.437 73 R N 3.270 123.681 120.500 -0.149 0.000 2.265 73 R HA 0.344 4.683 4.340 -0.001 0.000 0.314 73 R C 0.392 176.616 176.300 -0.126 0.000 1.053 73 R CA -0.404 55.629 56.100 -0.112 0.000 0.931 73 R CB 0.789 31.079 30.300 -0.017 0.000 1.024 73 R HN 0.609 nan 8.270 nan 0.000 0.457 74 F N 1.540 121.473 119.950 -0.028 0.000 2.161 74 F HA -0.272 4.255 4.527 -0.001 0.000 0.300 74 F C 2.343 178.067 175.800 -0.127 0.000 1.089 74 F CA 1.479 59.429 58.000 -0.083 0.000 1.282 74 F CB -0.378 38.645 39.000 0.039 0.000 1.010 74 F HN 0.667 nan 8.300 nan 0.000 0.485 75 N N 0.226 118.983 118.700 0.094 0.000 2.205 75 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 75 N C 0.866 176.403 175.510 0.045 0.000 1.015 75 N CA 1.438 54.505 53.050 0.029 0.000 0.862 75 N CB -0.139 38.365 38.487 0.028 0.000 0.986 75 N HN 0.191 nan 8.380 nan 0.000 0.429 76 D N 0.250 120.665 120.400 0.025 0.000 2.349 76 D HA 0.045 4.685 4.640 -0.001 0.000 0.224 76 D C -0.162 176.153 176.300 0.025 0.000 1.029 76 D CA 0.086 54.100 54.000 0.023 0.000 0.879 76 D CB 0.083 40.887 40.800 0.006 0.000 0.906 76 D HN 0.163 nan 8.370 nan 0.000 0.528 77 L N 1.947 123.173 121.223 0.004 0.000 2.367 77 L HA 0.206 4.546 4.340 -0.001 0.000 0.275 77 L C 1.359 178.313 176.870 0.140 0.000 1.129 77 L CA 0.298 55.152 54.840 0.023 0.000 0.839 77 L CB 0.532 42.445 42.059 -0.244 0.000 1.133 77 L HN 0.112 nan 8.230 nan 0.000 0.453 78 N N 0.127 118.967 118.700 0.234 0.000 1.941 78 N HA 0.041 4.780 4.740 -0.001 0.000 0.229 78 N C -0.599 174.999 175.510 0.146 0.000 1.397 78 N CA -0.300 52.863 53.050 0.189 0.000 0.824 78 N CB 1.025 39.571 38.487 0.098 0.000 1.083 78 N HN 0.447 nan 8.380 nan 0.000 0.488 79 D N 2.466 122.947 120.400 0.134 0.000 2.440 79 D HA 0.305 4.945 4.640 -0.001 0.000 0.239 79 D C -1.731 174.367 176.300 -0.338 0.000 1.084 79 D CA -2.039 51.934 54.000 -0.046 0.000 0.843 79 D CB 2.317 43.107 40.800 -0.016 0.000 1.097 79 D HN -0.053 nan 8.370 nan 0.000 0.531 80 P HA 0.177 nan 4.420 nan 0.000 0.231 80 P C -0.371 176.846 177.300 -0.138 0.000 1.168 80 P CA 0.229 63.156 63.100 -0.288 0.000 0.779 80 P CB 0.593 32.110 31.700 -0.305 0.000 0.844 81 A N -0.771 122.015 122.820 -0.056 0.000 2.605 81 A HA 0.628 4.947 4.320 -0.001 0.000 0.294 81 A C -3.181 174.524 177.584 0.201 0.000 1.062 81 A CA -1.470 50.605 52.037 0.064 0.000 0.682 81 A CB 0.524 19.543 19.000 0.032 0.000 1.278 81 A HN -0.238 nan 8.150 nan 0.000 0.410 82 P HA 0.378 nan 4.420 nan 0.000 0.269 82 P C -0.610 176.746 177.300 0.095 0.000 1.215 82 P CA 0.032 63.204 63.100 0.120 0.000 0.780 82 P CB 0.333 32.084 31.700 0.086 0.000 0.898 83 I N 3.906 124.488 120.570 0.019 0.000 2.416 83 I HA 0.174 4.344 4.170 -0.001 0.000 0.288 83 I C -1.629 174.503 176.117 0.025 0.000 1.051 83 I CA -2.116 59.144 61.300 -0.068 0.000 1.375 83 I CB 0.385 38.146 38.000 -0.399 0.000 1.407 83 I HN 0.220 nan 8.210 nan 0.000 0.516 84 P HA 0.015 nan 4.420 nan 0.000 0.267 84 P C -0.502 176.882 177.300 0.140 0.000 1.200 84 P CA 0.329 63.489 63.100 0.099 0.000 0.772 84 P CB 0.399 32.108 31.700 0.016 0.000 0.855 85 H N 0.480 119.518 119.070 -0.054 0.000 2.544 85 H HA 0.015 4.570 4.556 -0.001 0.000 0.365 85 H C 0.534 175.779 175.328 -0.139 0.000 1.268 85 H CA -0.259 55.724 56.048 -0.109 0.000 1.400 85 H CB 0.384 30.094 29.762 -0.087 0.000 1.538 85 H HN 0.478 nan 8.280 nan 0.000 0.597 86 D N 0.293 120.560 120.400 -0.221 0.000 2.811 86 D HA -0.157 4.483 4.640 -0.001 0.000 0.231 86 D C -1.025 175.306 176.300 0.053 0.000 1.157 86 D CA 1.051 54.959 54.000 -0.153 0.000 0.716 86 D CB -1.034 39.816 40.800 0.083 0.000 1.077 86 D HN 0.485 nan 8.370 nan 0.000 0.428 87 T N 0.913 115.454 114.554 -0.023 0.000 2.879 87 T HA 0.308 4.657 4.350 -0.001 0.000 0.290 87 T C -0.727 174.183 174.700 0.350 0.000 0.993 87 T CA -0.924 61.307 62.100 0.217 0.000 0.975 87 T CB 1.603 70.600 68.868 0.215 0.000 0.981 87 T HN -0.068 nan 8.240 nan 0.000 0.439 88 D N 3.239 123.851 120.400 0.354 0.000 2.390 88 D HA 0.435 5.074 4.640 -0.001 0.000 0.249 88 D C -0.062 176.368 176.300 0.217 0.000 1.144 88 D CA 0.268 54.394 54.000 0.211 0.000 0.880 88 D CB 0.488 41.363 40.800 0.124 0.000 1.182 88 D HN 0.480 nan 8.370 nan 0.000 0.451 89 F N -0.239 119.676 119.950 -0.058 0.000 2.726 89 F HA 0.848 5.375 4.527 -0.000 0.000 0.324 89 F C -1.147 174.515 175.800 -0.230 0.000 1.140 89 F CA -1.349 56.506 58.000 -0.241 0.000 0.964 89 F CB 1.018 39.724 39.000 -0.489 0.000 1.399 89 F HN 0.292 nan 8.300 nan 0.000 0.491 90 A N 0.475 123.283 122.820 -0.020 0.000 2.527 90 A HA 0.876 5.196 4.320 -0.001 0.000 0.293 90 A C -1.181 176.484 177.584 0.134 0.000 1.117 90 A CA -0.265 51.739 52.037 -0.054 0.000 0.723 90 A CB 1.399 20.358 19.000 -0.069 0.000 1.313 90 A HN 1.454 nan 8.150 nan 0.000 0.411 91 S N -0.553 115.216 115.700 0.114 0.000 2.570 91 S HA 0.770 5.239 4.470 -0.001 0.000 0.286 91 S C -1.090 173.629 174.600 0.199 0.000 1.099 91 S CA -0.679 57.664 58.200 0.238 0.000 0.913 91 S CB 1.477 64.871 63.200 0.323 0.000 1.085 91 S HN 1.039 nan 8.310 nan 0.000 0.480 92 V N 2.292 122.370 119.914 0.273 0.000 2.448 92 V HA 0.505 4.624 4.120 -0.001 0.000 0.295 92 V C -0.778 175.453 176.094 0.229 0.000 1.025 92 V CA -0.613 61.817 62.300 0.216 0.000 0.859 92 V CB 1.161 33.117 31.823 0.220 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.431 93 I N 5.016 125.720 120.570 0.225 0.000 2.355 93 I HA 0.473 4.643 4.170 -0.001 0.000 0.288 93 I C 0.002 176.257 176.117 0.229 0.000 0.999 93 I CA -0.079 61.349 61.300 0.212 0.000 1.163 93 I CB 1.370 39.480 38.000 0.184 0.000 1.316 93 I HN 0.580 nan 8.210 nan 0.000 0.454 94 Q N 4.043 123.952 119.800 0.182 0.000 2.345 94 Q HA 0.735 5.075 4.340 -0.001 0.000 0.268 94 Q C -0.867 175.220 176.000 0.145 0.000 1.054 94 Q CA -0.791 55.108 55.803 0.159 0.000 0.835 94 Q CB 2.800 31.615 28.738 0.127 0.000 1.339 94 Q HN 0.652 nan 8.270 nan 0.000 0.447 95 S N -0.211 115.569 115.700 0.133 0.000 2.588 95 S HA 0.232 4.701 4.470 -0.001 0.000 0.275 95 S C 0.021 174.668 174.600 0.079 0.000 1.130 95 S CA -0.586 57.681 58.200 0.113 0.000 0.855 95 S CB 0.976 64.250 63.200 0.124 0.000 1.116 95 S HN 0.859 nan 8.310 nan 0.000 0.472 96 N N 0.972 119.703 118.700 0.051 0.000 2.270 96 N HA -0.003 4.737 4.740 -0.001 0.000 0.181 96 N C 0.537 176.051 175.510 0.007 0.000 1.016 96 N CA 1.015 54.076 53.050 0.019 0.000 0.870 96 N CB -0.202 38.273 38.487 -0.020 0.000 0.979 96 N HN 0.427 nan 8.380 nan 0.000 0.431 97 V N -4.004 115.915 119.914 0.007 0.000 2.864 97 V HA 0.604 4.723 4.120 -0.001 0.000 0.314 97 V C -2.929 173.197 176.094 0.053 0.000 1.073 97 V CA -3.010 59.297 62.300 0.013 0.000 0.956 97 V CB 1.710 33.524 31.823 -0.015 0.000 1.023 97 V HN -0.177 nan 8.190 nan 0.000 0.435 98 P HA 0.379 nan 4.420 nan 0.000 0.265 98 P C -0.469 176.913 177.300 0.135 0.000 1.193 98 P CA 0.390 63.556 63.100 0.111 0.000 0.765 98 P CB 0.206 31.957 31.700 0.085 0.000 0.823 99 I N -0.715 119.993 120.570 0.229 0.000 3.042 99 I HA 0.681 4.851 4.170 -0.001 0.000 0.310 99 I C -1.109 175.148 176.117 0.232 0.000 1.117 99 I CA -1.493 59.905 61.300 0.164 0.000 1.003 99 I CB 2.348 40.400 38.000 0.086 0.000 1.228 99 I HN -0.109 nan 8.210 nan 0.000 0.443 100 V N 3.619 123.522 119.914 -0.019 0.000 2.417 100 V HA 0.512 4.631 4.120 -0.001 0.000 0.291 100 V C -0.180 175.541 176.094 -0.622 0.000 1.024 100 V CA -0.592 61.569 62.300 -0.231 0.000 0.861 100 V CB 1.640 33.416 31.823 -0.078 0.000 0.985 100 V HN 0.537 nan 8.190 nan 0.000 0.436 101 V N 5.074 124.155 119.914 -1.389 0.000 2.495 101 V HA 0.573 4.693 4.120 -0.001 0.000 0.298 101 V C -0.315 175.345 176.094 -0.724 0.000 1.031 101 V CA -0.472 61.219 62.300 -1.014 0.000 0.871 101 V CB 1.702 32.836 31.823 -1.149 0.000 0.988 101 V HN 0.951 nan 8.190 nan 0.000 0.432 102 Q N 3.180 122.762 119.800 -0.363 0.000 2.397 102 Q HA 0.618 4.958 4.340 -0.001 0.000 0.275 102 Q C -1.545 174.402 176.000 -0.088 0.000 1.090 102 Q CA -0.794 54.884 55.803 -0.208 0.000 0.809 102 Q CB 2.530 31.141 28.738 -0.213 0.000 1.362 102 Q HN 1.061 nan 8.270 nan 0.000 0.431 103 H N -0.792 118.210 119.070 -0.113 0.000 2.679 103 H HA 0.570 5.126 4.556 -0.001 0.000 0.360 103 H C -0.768 174.530 175.328 -0.049 0.000 1.105 103 H CA -0.806 55.200 56.048 -0.070 0.000 1.196 103 H CB 1.997 31.757 29.762 -0.003 0.000 1.636 103 H HN 0.496 nan 8.280 nan 0.000 0.531 104 T N 0.000 114.533 114.554 -0.035 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 104 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658