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 2eio_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKC DATA SEQUENCE FLDANLA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.303 176.300 0.005 0.000 2.045 2 D CA 0.000 54.006 54.000 0.010 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 K N 0.794 121.188 120.400 -0.010 0.000 2.393 3 K HA 0.396 4.716 4.320 -0.000 0.000 0.193 3 K C 0.880 177.457 176.600 -0.038 0.000 1.026 3 K CA -0.134 56.144 56.287 -0.016 0.000 1.064 3 K CB 0.777 33.270 32.500 -0.011 0.000 0.833 3 K HN 0.412 nan 8.250 nan 0.000 0.521 4 I N 2.535 123.069 120.570 -0.059 0.000 2.556 4 I HA -0.032 4.138 4.170 -0.000 0.000 0.284 4 I C 0.189 176.204 176.117 -0.169 0.000 1.114 4 I CA -0.141 61.076 61.300 -0.139 0.000 1.418 4 I CB 0.481 38.358 38.000 -0.205 0.000 1.394 4 I HN -0.195 nan 8.210 nan 0.000 0.552 5 I N 6.803 127.256 120.570 -0.194 0.000 2.315 5 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 5 I C 0.053 176.020 176.117 -0.250 0.000 1.006 5 I CA -0.502 60.711 61.300 -0.145 0.000 1.265 5 I CB 0.524 38.463 38.000 -0.102 0.000 1.387 5 I HN 0.447 nan 8.210 nan 0.000 0.475 6 H N 6.023 125.091 119.070 -0.003 0.000 2.620 6 H HA 0.464 5.020 4.556 -0.000 0.000 0.313 6 H C 0.005 175.353 175.328 0.033 0.000 1.075 6 H CA -0.127 55.942 56.048 0.035 0.000 1.397 6 H CB 0.905 30.702 29.762 0.058 0.000 1.446 6 H HN 0.406 nan 8.280 nan 0.000 0.493 7 L N 2.203 123.485 121.223 0.098 0.000 2.416 7 L HA 0.611 4.950 4.340 -0.000 0.000 0.263 7 L C 0.493 177.437 176.870 0.124 0.000 1.065 7 L CA -0.712 54.182 54.840 0.089 0.000 0.798 7 L CB 1.359 43.468 42.059 0.083 0.000 1.267 7 L HN 0.732 nan 8.230 nan 0.000 0.467 8 T N -5.033 109.600 114.554 0.132 0.000 2.821 8 T HA 0.230 4.580 4.350 -0.000 0.000 0.306 8 T C -0.012 174.776 174.700 0.146 0.000 1.313 8 T CA -0.775 61.394 62.100 0.114 0.000 1.012 8 T CB 1.649 70.568 68.868 0.086 0.000 1.298 8 T HN 0.423 nan 8.240 nan 0.000 0.502 9 D N 0.611 121.073 120.400 0.104 0.000 2.149 9 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 9 D C 1.321 177.692 176.300 0.119 0.000 0.990 9 D CA 1.343 55.400 54.000 0.095 0.000 0.839 9 D CB -0.115 40.716 40.800 0.051 0.000 0.948 9 D HN 0.593 nan 8.370 nan 0.000 0.460 10 D N -0.491 119.965 120.400 0.094 0.000 2.183 10 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 10 D C 1.977 178.330 176.300 0.089 0.000 0.969 10 D CA 0.939 54.987 54.000 0.080 0.000 0.842 10 D CB -0.137 40.696 40.800 0.055 0.000 0.957 10 D HN 0.223 nan 8.370 nan 0.000 0.484 11 S N -0.993 114.766 115.700 0.098 0.000 2.535 11 S HA 0.017 4.487 4.470 -0.000 0.000 0.214 11 S C 1.729 176.368 174.600 0.066 0.000 0.980 11 S CA -0.484 57.755 58.200 0.065 0.000 0.907 11 S CB -0.431 62.792 63.200 0.039 0.000 0.790 11 S HN 0.087 nan 8.310 nan 0.000 0.510 12 F N 3.179 123.120 119.950 -0.016 0.000 2.154 12 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 12 F C 2.177 177.940 175.800 -0.062 0.000 1.087 12 F CA 1.990 59.964 58.000 -0.043 0.000 1.274 12 F CB -0.271 38.734 39.000 0.008 0.000 1.009 12 F HN 0.290 nan 8.300 nan 0.000 0.485 13 D N -0.795 119.684 120.400 0.131 0.000 2.084 13 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 13 D C 2.051 178.314 176.300 -0.061 0.000 0.985 13 D CA 2.022 56.055 54.000 0.054 0.000 0.826 13 D CB -0.146 40.705 40.800 0.085 0.000 0.978 13 D HN 0.255 nan 8.370 nan 0.000 0.456 14 T N 0.854 115.380 114.554 -0.047 0.000 2.708 14 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 14 T C 1.342 175.970 174.700 -0.120 0.000 1.037 14 T CA 1.368 63.430 62.100 -0.064 0.000 1.146 14 T CB -0.277 68.571 68.868 -0.035 0.000 0.865 14 T HN 0.113 nan 8.240 nan 0.000 0.435 15 D N 0.234 120.536 120.400 -0.164 0.000 2.183 15 D HA 0.004 4.643 4.640 -0.000 0.000 0.203 15 D C 2.080 178.176 176.300 -0.339 0.000 0.969 15 D CA 0.631 54.502 54.000 -0.215 0.000 0.842 15 D CB -0.058 40.621 40.800 -0.201 0.000 0.957 15 D HN 0.255 nan 8.370 nan 0.000 0.484 16 V N -0.037 119.554 119.914 -0.539 0.000 2.721 16 V HA 0.039 4.159 4.120 -0.000 0.000 0.236 16 V C 2.424 178.208 176.094 -0.516 0.000 1.116 16 V CA 0.220 62.086 62.300 -0.724 0.000 1.148 16 V CB -0.192 30.720 31.823 -1.518 0.000 0.886 16 V HN 0.053 nan 8.190 nan 0.000 0.490 17 L N 0.009 120.982 121.223 -0.416 0.000 2.056 17 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 17 L C 2.075 178.897 176.870 -0.081 0.000 1.078 17 L CA 1.620 56.359 54.840 -0.169 0.000 0.749 17 L CB -0.523 41.515 42.059 -0.035 0.000 0.901 17 L HN 0.260 nan 8.230 nan 0.000 0.433 18 K N 0.236 120.584 120.400 -0.087 0.000 2.458 18 K HA 0.232 4.551 4.320 -0.000 0.000 0.194 18 K C 0.570 177.136 176.600 -0.056 0.000 1.024 18 K CA -0.287 55.971 56.287 -0.048 0.000 1.108 18 K CB 0.282 32.760 32.500 -0.037 0.000 0.846 18 K HN 0.191 nan 8.250 nan 0.000 0.518 19 A N 1.226 123.995 122.820 -0.084 0.000 2.332 19 A HA 0.187 4.506 4.320 -0.000 0.000 0.258 19 A C -0.530 177.032 177.584 -0.037 0.000 1.087 19 A CA -0.288 51.706 52.037 -0.072 0.000 0.802 19 A CB 0.429 19.363 19.000 -0.109 0.000 1.042 19 A HN 0.043 nan 8.150 nan 0.000 0.489 20 D N -0.386 119.998 120.400 -0.028 0.000 2.375 20 D HA 0.592 5.231 4.640 -0.000 0.000 0.247 20 D C 0.281 176.576 176.300 -0.009 0.000 1.061 20 D CA 1.367 55.360 54.000 -0.011 0.000 0.834 20 D CB 1.463 42.258 40.800 -0.009 0.000 1.247 20 D HN 1.251 nan 8.370 nan 0.000 0.489 21 G N 0.731 109.532 108.800 0.002 0.000 2.663 21 G HA2 0.327 4.286 3.960 -0.000 0.000 0.686 21 G HA3 0.327 4.286 3.960 -0.000 0.000 0.686 21 G C -0.253 174.654 174.900 0.013 0.000 1.246 21 G CA -0.522 44.581 45.100 0.006 0.000 0.795 21 G HN 0.634 nan 8.290 nan 0.000 0.627 22 A N 0.461 123.293 122.820 0.021 0.000 2.445 22 A HA 0.713 5.033 4.320 -0.000 0.000 0.242 22 A C 0.550 178.151 177.584 0.028 0.000 1.075 22 A CA 0.390 52.447 52.037 0.033 0.000 0.777 22 A CB 0.182 19.195 19.000 0.021 0.000 1.013 22 A HN 1.359 nan 8.150 nan 0.000 0.493 23 I N 1.774 122.380 120.570 0.061 0.000 2.499 23 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 23 I C -1.045 175.135 176.117 0.105 0.000 1.048 23 I CA -0.639 60.682 61.300 0.035 0.000 1.062 23 I CB 1.965 39.938 38.000 -0.045 0.000 1.238 23 I HN 0.547 nan 8.210 nan 0.000 0.426 24 L N 8.204 129.459 121.223 0.054 0.000 2.262 24 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 24 L C -0.679 176.224 176.870 0.055 0.000 1.035 24 L CA -0.242 54.647 54.840 0.081 0.000 0.820 24 L CB 1.240 43.321 42.059 0.037 0.000 1.204 24 L HN 0.315 nan 8.230 nan 0.000 0.424 25 V N 4.422 124.413 119.914 0.128 0.000 2.465 25 V HA 0.330 4.450 4.120 -0.000 0.000 0.279 25 V C -0.407 175.690 176.094 0.005 0.000 1.045 25 V CA -0.502 61.816 62.300 0.031 0.000 0.938 25 V CB 1.549 33.445 31.823 0.120 0.000 0.986 25 V HN 0.833 nan 8.190 nan 0.000 0.467 26 D N 3.706 124.050 120.400 -0.093 0.000 2.425 26 D HA 0.432 5.072 4.640 -0.000 0.000 0.240 26 D C -0.922 175.379 176.300 0.001 0.000 1.080 26 D CA -0.346 53.659 54.000 0.008 0.000 0.836 26 D CB 0.843 41.635 40.800 -0.013 0.000 1.125 26 D HN 0.281 nan 8.370 nan 0.000 0.525 27 F N 4.979 125.026 119.950 0.162 0.000 2.411 27 F HA 0.442 4.969 4.527 -0.000 0.000 0.355 27 F C 0.114 176.016 175.800 0.169 0.000 1.117 27 F CA -0.480 57.609 58.000 0.148 0.000 1.139 27 F CB 0.647 39.691 39.000 0.072 0.000 1.120 27 F HN 0.355 nan 8.300 nan 0.000 0.493 28 W N 2.309 123.624 121.300 0.025 0.000 3.038 28 W HA 0.905 5.565 4.660 -0.000 0.000 0.347 28 W C -1.869 174.533 176.519 -0.196 0.000 1.219 28 W CA -1.848 55.438 57.345 -0.099 0.000 1.142 28 W CB 1.234 30.633 29.460 -0.102 0.000 1.484 28 W HN 0.685 nan 8.180 nan 0.000 0.586 29 A N 0.267 122.781 122.820 -0.509 0.000 2.610 29 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 29 A C 0.051 177.295 177.584 -0.567 0.000 1.086 29 A CA -0.234 51.224 52.037 -0.965 0.000 0.677 29 A CB 1.772 19.941 19.000 -1.386 0.000 1.278 29 A HN 0.636 nan 8.150 nan 0.000 0.414 30 E N 0.386 120.311 120.200 -0.459 0.000 2.152 30 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 30 E C 1.470 178.028 176.600 -0.070 0.000 0.983 30 E CA 2.257 58.617 56.400 -0.067 0.000 0.818 30 E CB -0.034 29.701 29.700 0.059 0.000 0.758 30 E HN 0.736 nan 8.360 nan 0.000 0.467 31 W N -0.762 120.569 121.300 0.051 0.000 3.077 31 W HA 0.165 4.825 4.660 -0.000 0.000 0.245 31 W C 0.152 176.703 176.519 0.053 0.000 1.316 31 W CA -0.330 57.039 57.345 0.042 0.000 1.537 31 W CB -1.347 28.123 29.460 0.015 0.000 1.131 31 W HN 0.087 nan 8.180 nan 0.000 0.695 32 C N 3.455 122.626 119.300 -0.216 0.000 2.200 32 C HA 0.610 5.070 4.460 -0.000 0.000 0.328 32 C C 2.109 177.095 174.990 -0.006 0.000 1.148 32 C CA 0.265 59.220 59.018 -0.105 0.000 1.624 32 C CB -0.360 27.172 27.740 -0.346 0.000 2.167 32 C HN 0.442 nan 8.230 nan 0.000 0.484 33 G N 6.423 115.257 108.800 0.057 0.000 2.491 33 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.218 33 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.218 33 G C -0.586 174.329 174.900 0.026 0.000 1.180 33 G CA 1.259 46.386 45.100 0.046 0.000 0.774 33 G HN 0.617 nan 8.290 nan 0.000 0.562 34 P HA -0.087 nan 4.420 nan 0.000 0.216 34 P C 1.967 179.269 177.300 0.003 0.000 1.150 34 P CA 1.295 64.403 63.100 0.013 0.000 0.843 34 P CB -0.158 31.552 31.700 0.018 0.000 0.787 35 C N -0.309 118.996 119.300 0.008 0.000 2.413 35 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 35 C C 2.445 177.427 174.990 -0.013 0.000 1.228 35 C CA 0.943 59.974 59.018 0.021 0.000 1.731 35 C CB -1.483 26.305 27.740 0.080 0.000 2.042 35 C HN 0.304 nan 8.230 nan 0.000 0.468 36 K N 0.241 120.639 120.400 -0.003 0.000 2.152 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 36 K C 1.956 178.530 176.600 -0.042 0.000 1.048 36 K CA 1.397 57.666 56.287 -0.030 0.000 0.933 36 K CB -0.225 32.276 32.500 0.002 0.000 0.721 36 K HN 0.582 nan 8.250 nan 0.000 0.447 37 M N 0.294 119.879 119.600 -0.026 0.000 2.288 37 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 37 M C 2.117 178.395 176.300 -0.038 0.000 1.072 37 M CA 1.106 56.391 55.300 -0.026 0.000 1.132 37 M CB -0.121 32.472 32.600 -0.012 0.000 1.386 37 M HN 0.184 nan 8.290 nan 0.000 0.432 38 I N -2.548 117.995 120.570 -0.045 0.000 3.578 38 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 38 I C 2.156 178.224 176.117 -0.082 0.000 1.280 38 I CA 0.334 61.602 61.300 -0.054 0.000 1.347 38 I CB -0.340 37.631 38.000 -0.048 0.000 1.051 38 I HN 0.003 nan 8.210 nan 0.000 0.460 39 A N 3.312 126.067 122.820 -0.109 0.000 1.845 39 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 39 A C 0.437 177.947 177.584 -0.124 0.000 1.195 39 A CA 1.817 53.755 52.037 -0.164 0.000 0.616 39 A CB -2.175 16.693 19.000 -0.220 0.000 0.832 39 A HN 0.454 nan 8.150 nan 0.000 0.443 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C 1.408 178.677 177.300 -0.052 0.000 1.146 40 P CA 1.176 64.237 63.100 -0.066 0.000 0.813 40 P CB -0.225 31.446 31.700 -0.048 0.000 0.778 41 I N -0.798 119.741 120.570 -0.052 0.000 2.353 41 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 41 I C 2.561 178.652 176.117 -0.045 0.000 1.119 41 I CA 1.013 62.290 61.300 -0.038 0.000 1.417 41 I CB -0.586 37.391 38.000 -0.037 0.000 1.078 41 I HN -0.148 nan 8.210 nan 0.000 0.421 42 L N 0.264 121.444 121.223 -0.071 0.000 2.201 42 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 42 L C 2.003 178.832 176.870 -0.068 0.000 1.105 42 L CA 0.917 55.709 54.840 -0.081 0.000 0.775 42 L CB -0.653 41.333 42.059 -0.122 0.000 0.913 42 L HN 0.269 nan 8.230 nan 0.000 0.440 43 D N 0.064 120.425 120.400 -0.065 0.000 2.097 43 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 43 D C 2.126 178.416 176.300 -0.017 0.000 0.984 43 D CA 1.020 54.992 54.000 -0.047 0.000 0.826 43 D CB 0.004 40.775 40.800 -0.048 0.000 0.973 43 D HN 0.306 nan 8.370 nan 0.000 0.460 44 E N 0.385 120.580 120.200 -0.007 0.000 2.038 44 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 44 E C 2.301 178.935 176.600 0.057 0.000 1.000 44 E CA 0.588 56.999 56.400 0.019 0.000 0.803 44 E CB -0.057 29.656 29.700 0.021 0.000 0.750 44 E HN 0.239 nan 8.360 nan 0.000 0.448 45 I N 1.110 121.714 120.570 0.057 0.000 2.208 45 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 45 I C 2.579 178.774 176.117 0.131 0.000 1.097 45 I CA 1.082 62.449 61.300 0.112 0.000 1.363 45 I CB -1.501 36.485 38.000 -0.023 0.000 1.051 45 I HN -0.005 nan 8.210 nan 0.000 0.413 46 A N 0.714 123.560 122.820 0.044 0.000 1.892 46 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 46 A C 1.996 179.613 177.584 0.055 0.000 1.188 46 A CA 2.175 54.231 52.037 0.031 0.000 0.631 46 A CB -0.574 18.416 19.000 -0.016 0.000 0.822 46 A HN 0.407 nan 8.150 nan 0.000 0.447 47 D N -1.357 119.071 120.400 0.046 0.000 2.249 47 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 47 D C 1.864 178.185 176.300 0.036 0.000 0.962 47 D CA 1.121 55.140 54.000 0.031 0.000 0.860 47 D CB -0.189 40.619 40.800 0.013 0.000 0.955 47 D HN 0.770 nan 8.370 nan 0.000 0.505 48 E N -0.430 119.813 120.200 0.072 0.000 2.216 48 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 48 E C 0.528 177.090 176.600 -0.062 0.000 0.988 48 E CA 0.594 57.007 56.400 0.021 0.000 0.834 48 E CB 0.171 29.917 29.700 0.076 0.000 0.772 48 E HN 0.243 nan 8.360 nan 0.000 0.479 49 Y N 0.836 121.130 120.300 -0.011 0.000 2.636 49 Y HA 0.220 4.770 4.550 -0.000 0.000 0.260 49 Y C 0.127 176.019 175.900 -0.014 0.000 1.177 49 Y CA -0.352 57.741 58.100 -0.011 0.000 1.209 49 Y CB 0.449 38.905 38.460 -0.007 0.000 1.166 49 Y HN -0.009 nan 8.280 nan 0.000 0.531 50 Q N 0.629 120.479 119.800 0.084 0.000 2.244 50 Q HA 0.322 4.662 4.340 -0.000 0.000 0.278 50 Q C 1.000 177.014 176.000 0.023 0.000 1.093 50 Q CA 1.306 57.135 55.803 0.043 0.000 0.916 50 Q CB 0.115 28.864 28.738 0.019 0.000 1.159 50 Q HN 0.746 nan 8.270 nan 0.000 0.384 51 G N 4.007 112.822 108.800 0.026 0.000 2.481 51 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.200 51 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.200 51 G C 0.699 175.613 174.900 0.023 0.000 1.012 51 G CA 0.153 45.261 45.100 0.013 0.000 0.676 51 G HN 0.604 nan 8.290 nan 0.000 0.488 52 K N -0.856 119.576 120.400 0.053 0.000 2.391 52 K HA 0.568 4.888 4.320 -0.000 0.000 0.197 52 K C -0.089 176.560 176.600 0.082 0.000 1.087 52 K CA 0.280 56.608 56.287 0.069 0.000 1.012 52 K CB 1.340 33.899 32.500 0.099 0.000 0.925 52 K HN 0.372 nan 8.250 nan 0.000 0.547 53 L N 0.282 121.560 121.223 0.092 0.000 2.505 53 L HA 0.343 4.682 4.340 -0.000 0.000 0.259 53 L C -1.668 175.222 176.870 0.033 0.000 0.952 53 L CA -0.146 54.729 54.840 0.059 0.000 0.840 53 L CB 2.522 44.615 42.059 0.058 0.000 1.358 53 L HN -0.188 nan 8.230 nan 0.000 0.409 54 T N 3.335 117.890 114.554 0.001 0.000 2.794 54 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 54 T C -0.773 173.903 174.700 -0.040 0.000 0.987 54 T CA -0.378 61.708 62.100 -0.023 0.000 0.993 54 T CB 1.584 70.426 68.868 -0.043 0.000 0.939 54 T HN 0.389 nan 8.240 nan 0.000 0.449 55 V N 2.884 122.764 119.914 -0.056 0.000 2.394 55 V HA 0.755 4.875 4.120 -0.000 0.000 0.282 55 V C 0.132 176.153 176.094 -0.123 0.000 1.031 55 V CA -0.615 61.638 62.300 -0.079 0.000 0.881 55 V CB 1.078 32.852 31.823 -0.082 0.000 0.982 55 V HN 1.079 nan 8.190 nan 0.000 0.451 56 A N 5.522 128.263 122.820 -0.131 0.000 2.371 56 A HA 0.803 5.123 4.320 -0.000 0.000 0.311 56 A C -0.599 176.880 177.584 -0.174 0.000 1.068 56 A CA -0.840 51.092 52.037 -0.174 0.000 0.744 56 A CB 1.397 20.294 19.000 -0.172 0.000 1.239 56 A HN 0.747 nan 8.150 nan 0.000 0.435 57 K N 1.024 121.301 120.400 -0.205 0.000 2.207 57 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 57 K C -1.523 175.119 176.600 0.070 0.000 0.941 57 K CA -0.428 55.810 56.287 -0.083 0.000 0.825 57 K CB 2.312 34.700 32.500 -0.186 0.000 1.119 57 K HN 0.599 nan 8.250 nan 0.000 0.430 58 L N 3.116 124.405 121.223 0.111 0.000 2.406 58 L HA 0.319 4.659 4.340 -0.000 0.000 0.270 58 L C -1.004 175.851 176.870 -0.026 0.000 0.982 58 L CA -0.654 54.199 54.840 0.021 0.000 0.843 58 L CB 1.266 43.177 42.059 -0.246 0.000 1.225 58 L HN 0.589 nan 8.230 nan 0.000 0.412 59 N N 5.526 124.153 118.700 -0.121 0.000 2.402 59 N HA 0.103 4.843 4.740 -0.000 0.000 0.252 59 N C 1.202 176.533 175.510 -0.298 0.000 1.118 59 N CA -0.219 52.455 53.050 -0.627 0.000 0.945 59 N CB 1.001 39.135 38.487 -0.588 0.000 1.147 59 N HN 0.829 nan 8.380 nan 0.000 0.495 60 I N 0.103 120.531 120.570 -0.236 0.000 2.700 60 I HA -0.100 4.070 4.170 -0.000 0.000 0.261 60 I C 0.579 176.693 176.117 -0.005 0.000 1.219 60 I CA 0.914 62.201 61.300 -0.022 0.000 1.463 60 I CB 0.049 38.098 38.000 0.082 0.000 1.092 60 I HN 0.169 nan 8.210 nan 0.000 0.452 61 D N 1.515 121.875 120.400 -0.065 0.000 2.162 61 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 61 D C 2.184 178.478 176.300 -0.009 0.000 0.967 61 D CA 1.230 55.244 54.000 0.022 0.000 0.840 61 D CB -0.113 40.714 40.800 0.045 0.000 0.972 61 D HN 0.609 nan 8.370 nan 0.000 0.482 62 Q N -0.128 119.640 119.800 -0.054 0.000 2.424 62 Q HA 0.117 4.456 4.340 -0.000 0.000 0.204 62 Q C -0.106 175.894 176.000 -0.000 0.000 0.933 62 Q CA 0.427 56.217 55.803 -0.022 0.000 0.929 62 Q CB 0.533 29.254 28.738 -0.027 0.000 1.037 62 Q HN 0.119 nan 8.270 nan 0.000 0.511 63 N N 0.974 119.675 118.700 0.001 0.000 2.722 63 N HA 0.115 4.855 4.740 -0.000 0.000 0.242 63 N C -2.418 173.116 175.510 0.041 0.000 1.398 63 N CA -0.743 52.323 53.050 0.027 0.000 0.755 63 N CB 1.477 39.989 38.487 0.041 0.000 1.268 63 N HN 0.039 nan 8.380 nan 0.000 0.522 64 P HA 0.017 nan 4.420 nan 0.000 0.237 64 P C 1.175 178.491 177.300 0.026 0.000 1.178 64 P CA 0.565 63.687 63.100 0.036 0.000 0.766 64 P CB 0.377 32.092 31.700 0.025 0.000 0.876 65 G N -0.075 108.738 108.800 0.021 0.000 2.539 65 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 65 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 65 G C 1.355 176.250 174.900 -0.008 0.000 1.141 65 G CA 0.668 45.769 45.100 0.003 0.000 0.806 65 G HN 0.172 nan 8.290 nan 0.000 0.533 66 T N 1.922 116.485 114.554 0.014 0.000 2.701 66 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 66 T C 2.867 177.618 174.700 0.084 0.000 1.040 66 T CA 1.375 63.481 62.100 0.010 0.000 1.147 66 T CB -0.484 68.364 68.868 -0.033 0.000 0.865 66 T HN 0.314 nan 8.240 nan 0.000 0.426 67 A N 2.838 125.697 122.820 0.065 0.000 1.896 67 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 67 A C 0.518 178.045 177.584 -0.095 0.000 1.206 67 A CA 1.954 53.898 52.037 -0.155 0.000 0.647 67 A CB -1.774 17.139 19.000 -0.144 0.000 0.828 67 A HN 0.454 nan 8.150 nan 0.000 0.455 68 P HA -0.163 nan 4.420 nan 0.000 0.219 68 P C 0.894 178.127 177.300 -0.112 0.000 1.146 68 P CA 1.479 64.536 63.100 -0.072 0.000 0.808 68 P CB -0.159 31.509 31.700 -0.053 0.000 0.779 69 K N -1.070 119.233 120.400 -0.162 0.000 2.211 69 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 69 K C 1.105 177.379 176.600 -0.544 0.000 1.050 69 K CA 1.177 57.249 56.287 -0.358 0.000 0.945 69 K CB -0.290 31.917 32.500 -0.489 0.000 0.732 69 K HN 0.302 nan 8.250 nan 0.000 0.451 70 Y N -0.299 119.963 120.300 -0.064 0.000 2.636 70 Y HA 0.235 4.785 4.550 -0.000 0.000 0.260 70 Y C 0.972 176.821 175.900 -0.086 0.000 1.177 70 Y CA -0.209 57.863 58.100 -0.047 0.000 1.209 70 Y CB 0.895 39.344 38.460 -0.018 0.000 1.166 70 Y HN 0.115 nan 8.280 nan 0.000 0.531 71 G N 1.410 110.196 108.800 -0.024 0.000 2.249 71 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.273 71 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.273 71 G C -0.025 174.843 174.900 -0.053 0.000 1.036 71 G CA 0.009 45.088 45.100 -0.034 0.000 0.824 71 G HN 0.424 nan 8.290 nan 0.000 0.504 72 I N 0.072 120.581 120.570 -0.102 0.000 2.322 72 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 72 I C 1.759 177.815 176.117 -0.102 0.000 1.060 72 I CA -0.587 60.617 61.300 -0.159 0.000 1.309 72 I CB 0.784 38.556 38.000 -0.380 0.000 1.415 72 I HN 0.145 nan 8.210 nan 0.000 0.492 73 R N 3.969 124.433 120.500 -0.060 0.000 2.057 73 R HA 0.149 4.489 4.340 -0.000 0.000 0.224 73 R C 0.966 177.268 176.300 0.002 0.000 1.136 73 R CA 0.557 56.642 56.100 -0.026 0.000 0.968 73 R CB 0.091 30.381 30.300 -0.016 0.000 0.863 73 R HN 0.756 nan 8.270 nan 0.000 0.433 74 G N 0.327 109.131 108.800 0.007 0.000 2.818 74 G HA2 0.615 4.575 3.960 -0.000 0.000 0.286 74 G HA3 0.615 4.575 3.960 -0.000 0.000 0.286 74 G C -0.905 174.022 174.900 0.046 0.000 1.364 74 G CA -0.733 44.399 45.100 0.053 0.000 0.938 74 G HN 0.176 nan 8.290 nan 0.000 0.490 75 I N -2.277 118.341 120.570 0.079 0.000 3.042 75 I HA 0.721 4.891 4.170 -0.000 0.000 0.310 75 I C -2.737 173.408 176.117 0.046 0.000 1.117 75 I CA -2.692 58.644 61.300 0.059 0.000 1.003 75 I CB 2.220 40.245 38.000 0.042 0.000 1.228 75 I HN 0.228 nan 8.210 nan 0.000 0.443 76 P HA 0.408 nan 4.420 nan 0.000 0.274 76 P C -0.922 176.412 177.300 0.056 0.000 1.231 76 P CA -0.066 63.071 63.100 0.061 0.000 0.790 76 P CB 0.979 32.703 31.700 0.041 0.000 0.951 77 T N 1.663 116.287 114.554 0.116 0.000 2.933 77 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 77 T C -0.792 174.016 174.700 0.180 0.000 1.092 77 T CA -0.501 61.655 62.100 0.093 0.000 1.008 77 T CB 0.686 69.573 68.868 0.033 0.000 1.102 77 T HN 0.168 nan 8.240 nan 0.000 0.469 78 L N 3.254 124.517 121.223 0.067 0.000 2.356 78 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 78 L C -1.386 175.534 176.870 0.085 0.000 0.996 78 L CA -1.060 53.821 54.840 0.069 0.000 0.822 78 L CB 1.664 43.669 42.059 -0.089 0.000 1.256 78 L HN 0.308 nan 8.230 nan 0.000 0.413 79 L N 4.139 125.468 121.223 0.177 0.000 2.356 79 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 79 L C -0.719 176.201 176.870 0.084 0.000 0.996 79 L CA -0.305 54.588 54.840 0.088 0.000 0.822 79 L CB 1.860 43.998 42.059 0.132 0.000 1.256 79 L HN 0.352 nan 8.230 nan 0.000 0.413 80 L N 4.303 125.532 121.223 0.011 0.000 2.280 80 L HA 0.616 4.956 4.340 -0.000 0.000 0.287 80 L C -1.136 175.669 176.870 -0.108 0.000 1.023 80 L CA 0.234 55.103 54.840 0.048 0.000 0.819 80 L CB 0.526 42.636 42.059 0.086 0.000 1.212 80 L HN 0.300 nan 8.230 nan 0.000 0.420 81 F N 3.962 123.917 119.950 0.007 0.000 2.432 81 F HA 0.573 5.100 4.527 -0.000 0.000 0.329 81 F C 0.273 176.064 175.800 -0.016 0.000 1.076 81 F CA -0.428 57.569 58.000 -0.005 0.000 1.018 81 F CB 1.538 40.515 39.000 -0.037 0.000 1.201 81 F HN 0.301 nan 8.300 nan 0.000 0.489 82 K N 2.926 123.440 120.400 0.190 0.000 2.664 82 K HA 0.163 4.483 4.320 -0.000 0.000 0.234 82 K C -1.125 175.541 176.600 0.109 0.000 0.980 82 K CA -0.776 55.572 56.287 0.101 0.000 0.996 82 K CB 1.003 33.531 32.500 0.047 0.000 1.190 82 K HN 0.773 nan 8.250 nan 0.000 0.479 83 N N 1.802 120.553 118.700 0.085 0.000 2.584 83 N HA -0.255 4.485 4.740 -0.000 0.000 0.291 83 N C 0.401 175.969 175.510 0.097 0.000 1.203 83 N CA 1.385 54.472 53.050 0.061 0.000 0.735 83 N CB -1.360 37.150 38.487 0.039 0.000 0.936 83 N HN 0.954 nan 8.380 nan 0.000 0.549 84 G N -0.211 108.653 108.800 0.107 0.000 2.189 84 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 84 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 84 G C -0.191 174.908 174.900 0.332 0.000 0.975 84 G CA 1.124 46.317 45.100 0.155 0.000 0.644 84 G HN 1.151 nan 8.290 nan 0.000 0.537 85 E N -0.348 120.089 120.200 0.395 0.000 2.367 85 E HA 0.541 4.891 4.350 -0.000 0.000 0.273 85 E C -0.441 176.220 176.600 0.101 0.000 0.903 85 E CA -0.794 55.801 56.400 0.325 0.000 0.764 85 E CB 2.131 31.929 29.700 0.163 0.000 1.252 85 E HN 0.178 nan 8.360 nan 0.000 0.446 86 V N 2.915 122.740 119.914 -0.148 0.000 2.508 86 V HA 0.199 4.319 4.120 -0.000 0.000 0.281 86 V C 0.919 176.901 176.094 -0.187 0.000 1.041 86 V CA 0.865 62.897 62.300 -0.447 0.000 1.016 86 V CB 0.612 32.232 31.823 -0.338 0.000 0.984 86 V HN 0.829 nan 8.190 nan 0.000 0.478 87 A N 4.321 127.033 122.820 -0.180 0.000 1.963 87 A HA 0.783 5.103 4.320 -0.000 0.000 0.207 87 A C 0.951 178.498 177.584 -0.062 0.000 1.243 87 A CA 0.844 52.828 52.037 -0.088 0.000 0.728 87 A CB 0.210 19.163 19.000 -0.079 0.000 0.895 87 A HN 1.149 nan 8.150 nan 0.000 0.467 88 A N -1.902 120.898 122.820 -0.032 0.000 2.609 88 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 88 A C -0.740 176.964 177.584 0.199 0.000 1.096 88 A CA -0.238 51.857 52.037 0.097 0.000 0.684 88 A CB 0.843 19.884 19.000 0.068 0.000 1.282 88 A HN 0.140 nan 8.150 nan 0.000 0.412 89 T N 1.386 116.067 114.554 0.211 0.000 2.900 89 T HA 0.657 5.007 4.350 -0.000 0.000 0.295 89 T C -1.034 173.631 174.700 -0.058 0.000 1.044 89 T CA -0.631 61.512 62.100 0.072 0.000 0.995 89 T CB 1.560 70.437 68.868 0.015 0.000 1.072 89 T HN 0.494 nan 8.240 nan 0.000 0.473 90 K N 2.045 122.308 120.400 -0.228 0.000 2.482 90 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 90 K C -1.531 174.955 176.600 -0.190 0.000 0.936 90 K CA -0.549 55.516 56.287 -0.370 0.000 0.791 90 K CB 2.447 34.457 32.500 -0.816 0.000 1.213 90 K HN 0.422 nan 8.250 nan 0.000 0.428 91 V N 1.237 121.071 119.914 -0.134 0.000 2.864 91 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 91 V C 0.157 176.214 176.094 -0.061 0.000 1.073 91 V CA 0.236 62.492 62.300 -0.073 0.000 0.956 91 V CB 1.711 33.506 31.823 -0.046 0.000 1.023 91 V HN 1.012 nan 8.190 nan 0.000 0.435 92 G N 2.788 111.569 108.800 -0.033 0.000 2.860 92 G HA2 0.254 4.213 3.960 -0.000 0.000 0.553 92 G HA3 0.254 4.213 3.960 -0.000 0.000 0.553 92 G C 0.101 174.982 174.900 -0.032 0.000 1.439 92 G CA -0.198 44.889 45.100 -0.022 0.000 0.879 92 G HN 1.843 nan 8.290 nan 0.000 0.545 93 A N -0.233 122.576 122.820 -0.019 0.000 2.507 93 A HA 0.662 4.982 4.320 -0.000 0.000 0.235 93 A C 0.857 178.420 177.584 -0.034 0.000 1.070 93 A CA 1.303 53.327 52.037 -0.022 0.000 0.768 93 A CB -0.075 18.920 19.000 -0.009 0.000 1.011 93 A HN 2.345 nan 8.150 nan 0.000 0.502 94 L N -0.842 120.359 121.223 -0.038 0.000 2.765 94 L HA 0.861 5.201 4.340 -0.000 0.000 0.263 94 L C -0.304 176.549 176.870 -0.029 0.000 1.068 94 L CA -0.560 54.256 54.840 -0.041 0.000 0.903 94 L CB 1.583 43.599 42.059 -0.070 0.000 1.512 94 L HN 0.817 nan 8.230 nan 0.000 0.404 95 S N -0.934 114.754 115.700 -0.021 0.000 2.739 95 S HA 0.418 4.888 4.470 -0.000 0.000 0.306 95 S C 0.538 175.135 174.600 -0.005 0.000 1.115 95 S CA -0.364 57.830 58.200 -0.011 0.000 0.985 95 S CB 2.033 65.232 63.200 -0.002 0.000 1.133 95 S HN 0.902 nan 8.310 nan 0.000 0.541 96 K N 0.459 120.860 120.400 0.002 0.000 2.057 96 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 96 K C 2.031 178.648 176.600 0.028 0.000 1.049 96 K CA 1.642 57.937 56.287 0.013 0.000 0.931 96 K CB -1.214 31.297 32.500 0.019 0.000 0.714 96 K HN 0.817 nan 8.250 nan 0.000 0.440 97 G N 0.743 109.559 108.800 0.027 0.000 2.421 97 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 97 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 97 G C 1.314 176.239 174.900 0.042 0.000 1.171 97 G CA 0.678 45.800 45.100 0.037 0.000 0.775 97 G HN 0.413 nan 8.290 nan 0.000 0.543 98 Q N -0.615 119.202 119.800 0.029 0.000 2.061 98 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 98 Q C 2.501 178.536 176.000 0.057 0.000 0.984 98 Q CA 1.261 57.084 55.803 0.032 0.000 0.846 98 Q CB -0.321 28.419 28.738 0.002 0.000 0.902 98 Q HN 0.415 nan 8.270 nan 0.000 0.421 99 L N 1.226 122.469 121.223 0.033 0.000 2.141 99 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 99 L C 1.766 178.690 176.870 0.090 0.000 1.094 99 L CA 1.787 56.660 54.840 0.055 0.000 0.763 99 L CB -0.214 41.842 42.059 -0.006 0.000 0.908 99 L HN 0.011 nan 8.230 nan 0.000 0.437 100 K N -1.610 118.829 120.400 0.066 0.000 2.097 100 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 100 K C 2.285 178.940 176.600 0.092 0.000 1.050 100 K CA 1.338 57.674 56.287 0.083 0.000 0.938 100 K CB -0.619 31.958 32.500 0.127 0.000 0.718 100 K HN 0.474 nan 8.250 nan 0.000 0.442 101 C N 0.710 120.067 119.300 0.095 0.000 2.446 101 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 101 C C 2.409 177.458 174.990 0.099 0.000 1.275 101 C CA 0.269 59.338 59.018 0.085 0.000 1.727 101 C CB -0.974 26.813 27.740 0.078 0.000 2.010 101 C HN 0.510 nan 8.230 nan 0.000 0.486 102 F N 0.859 120.796 119.950 -0.022 0.000 2.216 102 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 102 F C 1.884 177.655 175.800 -0.047 0.000 1.085 102 F CA 1.625 59.605 58.000 -0.033 0.000 1.326 102 F CB -0.173 38.803 39.000 -0.041 0.000 1.027 102 F HN 0.160 nan 8.300 nan 0.000 0.497 103 L N -0.345 120.833 121.223 -0.075 0.000 2.131 103 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 103 L C 1.916 178.715 176.870 -0.118 0.000 1.087 103 L CA 0.817 55.536 54.840 -0.201 0.000 0.767 103 L CB -0.685 41.210 42.059 -0.273 0.000 0.917 103 L HN 0.007 nan 8.230 nan 0.000 0.441 104 D N 0.544 120.931 120.400 -0.020 0.000 2.219 104 D HA -0.112 4.527 4.640 -0.000 0.000 0.205 104 D C 2.045 178.319 176.300 -0.045 0.000 0.970 104 D CA 1.335 55.344 54.000 0.015 0.000 0.851 104 D CB 0.180 41.007 40.800 0.046 0.000 0.943 104 D HN 0.286 nan 8.370 nan 0.000 0.488 105 A N 0.122 122.883 122.820 -0.098 0.000 2.178 105 A HA 0.004 4.323 4.320 -0.000 0.000 0.211 105 A C 1.642 179.119 177.584 -0.179 0.000 1.157 105 A CA 0.543 52.511 52.037 -0.114 0.000 0.780 105 A CB 0.146 19.088 19.000 -0.095 0.000 0.828 105 A HN 0.067 nan 8.150 nan 0.000 0.476 106 N N -1.064 117.478 118.700 -0.263 0.000 2.193 106 N HA 0.242 4.982 4.740 -0.000 0.000 0.210 106 N C -0.248 175.157 175.510 -0.176 0.000 1.215 106 N CA 0.051 52.936 53.050 -0.275 0.000 0.901 106 N CB 0.628 38.811 38.487 -0.506 0.000 1.060 106 N HN 0.317 nan 8.380 nan 0.000 0.508 107 L N 1.135 122.283 121.223 -0.125 0.000 2.357 107 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 107 L C 0.941 177.795 176.870 -0.026 0.000 1.080 107 L CA -0.695 54.112 54.840 -0.054 0.000 0.803 107 L CB 1.151 43.210 42.059 -0.000 0.000 1.174 107 L HN -0.055 nan 8.230 nan 0.000 0.443 108 A N 0.000 122.812 122.820 -0.013 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 108 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486