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 1t8e_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 0.000 176.306 176.300 0.010 0.000 2.045 2 D CA 0.000 54.019 54.000 0.032 0.000 0.868 2 D CB 0.000 40.861 40.800 0.102 0.000 0.688 3 K N 0.569 120.958 120.400 -0.019 0.000 2.536 3 K HA 0.387 4.707 4.320 -0.000 0.000 0.203 3 K C -0.087 176.465 176.600 -0.080 0.000 1.063 3 K CA -0.151 56.114 56.287 -0.036 0.000 1.063 3 K CB 1.046 33.532 32.500 -0.023 0.000 0.843 3 K HN 0.510 nan 8.250 nan 0.000 0.521 4 I N 1.963 122.453 120.570 -0.134 0.000 2.359 4 I HA 0.319 4.488 4.170 -0.000 0.000 0.294 4 I C 0.234 176.097 176.117 -0.424 0.000 0.987 4 I CA -0.927 60.224 61.300 -0.249 0.000 1.225 4 I CB 1.363 39.199 38.000 -0.273 0.000 1.366 4 I HN -0.167 nan 8.210 nan 0.000 0.466 5 I N 5.763 126.137 120.570 -0.328 0.000 2.452 5 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 5 I C 0.090 175.986 176.117 -0.367 0.000 1.079 5 I CA -0.220 60.908 61.300 -0.287 0.000 1.387 5 I CB 0.068 37.961 38.000 -0.178 0.000 1.404 5 I HN 0.428 nan 8.210 nan 0.000 0.522 6 H N 7.752 126.815 119.070 -0.011 0.000 2.787 6 H HA 0.359 4.914 4.556 -0.000 0.000 0.275 6 H C 0.065 175.402 175.328 0.015 0.000 1.183 6 H CA -0.407 55.655 56.048 0.023 0.000 1.290 6 H CB 0.455 30.243 29.762 0.042 0.000 1.438 6 H HN 0.424 nan 8.280 nan 0.000 0.487 7 L N 2.254 123.519 121.223 0.070 0.000 2.475 7 L HA 0.260 4.600 4.340 -0.000 0.000 0.250 7 L C 1.175 178.105 176.870 0.100 0.000 1.224 7 L CA -0.166 54.706 54.840 0.054 0.000 0.821 7 L CB 0.568 42.639 42.059 0.019 0.000 1.141 7 L HN 0.567 nan 8.230 nan 0.000 0.494 8 T N -4.823 109.797 114.554 0.111 0.000 2.843 8 T HA 0.221 4.571 4.350 -0.000 0.000 0.302 8 T C 0.224 175.008 174.700 0.140 0.000 1.232 8 T CA -0.817 61.343 62.100 0.101 0.000 1.009 8 T CB 1.801 70.712 68.868 0.071 0.000 1.254 8 T HN 0.464 nan 8.240 nan 0.000 0.504 9 D N 0.707 121.165 120.400 0.097 0.000 2.123 9 D HA -0.121 4.519 4.640 -0.000 0.000 0.196 9 D C 1.435 177.797 176.300 0.103 0.000 0.992 9 D CA 1.427 55.476 54.000 0.083 0.000 0.833 9 D CB -0.037 40.781 40.800 0.029 0.000 0.954 9 D HN 0.633 nan 8.370 nan 0.000 0.455 10 D N -0.106 120.340 120.400 0.077 0.000 2.219 10 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 10 D C 2.031 178.378 176.300 0.079 0.000 0.970 10 D CA 0.947 54.987 54.000 0.066 0.000 0.851 10 D CB 0.044 40.870 40.800 0.044 0.000 0.943 10 D HN 0.235 nan 8.370 nan 0.000 0.488 11 S N -0.656 115.099 115.700 0.091 0.000 2.503 11 S HA -0.030 4.440 4.470 -0.000 0.000 0.215 11 S C 1.797 176.442 174.600 0.075 0.000 1.003 11 S CA -0.447 57.791 58.200 0.064 0.000 0.910 11 S CB -0.318 62.903 63.200 0.036 0.000 0.790 11 S HN 0.083 nan 8.310 nan 0.000 0.514 12 F N 3.608 123.544 119.950 -0.024 0.000 2.063 12 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 12 F C 2.210 177.974 175.800 -0.060 0.000 1.109 12 F CA 2.357 60.329 58.000 -0.047 0.000 1.212 12 F CB -0.675 38.320 39.000 -0.008 0.000 0.973 12 F HN 0.267 nan 8.300 nan 0.000 0.480 13 D N -0.433 120.136 120.400 0.281 0.000 2.127 13 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 13 D C 2.271 178.577 176.300 0.010 0.000 1.000 13 D CA 2.680 56.778 54.000 0.163 0.000 0.839 13 D CB -0.753 40.126 40.800 0.133 0.000 0.955 13 D HN 0.441 nan 8.370 nan 0.000 0.446 14 T N -2.308 112.241 114.554 -0.008 0.000 3.043 14 T HA -0.042 4.307 4.350 -0.000 0.000 0.263 14 T C 1.441 176.085 174.700 -0.093 0.000 1.094 14 T CA 1.013 63.090 62.100 -0.038 0.000 1.127 14 T CB -0.076 68.782 68.868 -0.016 0.000 0.905 14 T HN -0.057 nan 8.240 nan 0.000 0.490 15 D N 0.464 120.776 120.400 -0.146 0.000 2.234 15 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 15 D C 1.909 178.027 176.300 -0.304 0.000 0.962 15 D CA 0.651 54.531 54.000 -0.199 0.000 0.855 15 D CB 0.481 41.152 40.800 -0.216 0.000 0.951 15 D HN 0.392 nan 8.370 nan 0.000 0.500 16 V N 0.238 119.888 119.914 -0.441 0.000 3.050 16 V HA 0.027 4.147 4.120 -0.000 0.000 0.223 16 V C 2.340 178.224 176.094 -0.350 0.000 1.162 16 V CA 0.032 61.978 62.300 -0.591 0.000 1.247 16 V CB -0.377 30.666 31.823 -1.300 0.000 1.125 16 V HN 0.012 nan 8.190 nan 0.000 0.508 17 L N 0.131 121.201 121.223 -0.254 0.000 2.447 17 L HA -0.087 4.253 4.340 -0.000 0.000 0.225 17 L C 0.615 177.486 176.870 0.001 0.000 1.148 17 L CA 1.496 56.319 54.840 -0.029 0.000 0.808 17 L CB -0.534 41.580 42.059 0.092 0.000 0.928 17 L HN 0.331 nan 8.230 nan 0.000 0.448 18 K N -0.595 119.781 120.400 -0.040 0.000 3.098 18 K HA 0.399 4.719 4.320 -0.000 0.000 0.170 18 K C 0.261 176.837 176.600 -0.040 0.000 1.106 18 K CA -0.009 56.267 56.287 -0.018 0.000 0.864 18 K CB 1.351 33.848 32.500 -0.005 0.000 1.047 18 K HN -0.024 nan 8.250 nan 0.000 0.609 19 A N 0.719 123.513 122.820 -0.044 0.000 2.226 19 A HA 0.182 4.502 4.320 -0.000 0.000 0.207 19 A C -0.516 177.052 177.584 -0.027 0.000 1.293 19 A CA -0.023 51.984 52.037 -0.051 0.000 0.968 19 A CB 0.304 19.252 19.000 -0.087 0.000 1.044 19 A HN 0.524 nan 8.150 nan 0.000 0.493 20 D N -0.696 119.698 120.400 -0.010 0.000 9.066 20 D HA 0.166 4.806 4.640 -0.000 0.000 0.283 20 D C 0.343 176.641 176.300 -0.003 0.000 2.521 20 D CA 2.234 56.233 54.000 -0.001 0.000 2.314 20 D CB -1.179 39.619 40.800 -0.004 0.000 0.974 20 D HN 1.755 nan 8.370 nan 0.000 0.694 21 G N 0.200 109.003 108.800 0.006 0.000 2.675 21 G HA2 0.431 4.391 3.960 -0.000 0.000 0.686 21 G HA3 0.431 4.391 3.960 -0.000 0.000 0.686 21 G C 0.066 174.974 174.900 0.014 0.000 1.215 21 G CA 0.155 45.259 45.100 0.006 0.000 0.777 21 G HN 1.320 nan 8.290 nan 0.000 0.638 22 A N 0.742 123.573 122.820 0.019 0.000 2.483 22 A HA 0.660 4.980 4.320 -0.000 0.000 0.238 22 A C 0.608 178.207 177.584 0.025 0.000 1.070 22 A CA 0.568 52.622 52.037 0.028 0.000 0.770 22 A CB 0.149 19.162 19.000 0.021 0.000 1.008 22 A HN 1.425 nan 8.150 nan 0.000 0.497 23 I N 1.957 122.558 120.570 0.052 0.000 2.548 23 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 23 I C -1.218 174.957 176.117 0.098 0.000 1.103 23 I CA -0.538 60.781 61.300 0.032 0.000 1.049 23 I CB 1.929 39.910 38.000 -0.033 0.000 1.232 23 I HN 0.563 nan 8.210 nan 0.000 0.429 24 L N 8.434 129.684 121.223 0.046 0.000 2.262 24 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 24 L C -0.755 176.146 176.870 0.051 0.000 1.035 24 L CA -0.236 54.652 54.840 0.080 0.000 0.820 24 L CB 1.313 43.391 42.059 0.032 0.000 1.204 24 L HN 0.298 nan 8.230 nan 0.000 0.424 25 V N 4.137 124.129 119.914 0.130 0.000 2.394 25 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 25 V C -0.474 175.633 176.094 0.022 0.000 1.031 25 V CA -0.578 61.725 62.300 0.005 0.000 0.881 25 V CB 1.538 33.356 31.823 -0.008 0.000 0.982 25 V HN 0.748 nan 8.190 nan 0.000 0.451 26 D N 4.187 124.558 120.400 -0.049 0.000 2.473 26 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 26 D C -0.659 175.715 176.300 0.124 0.000 1.089 26 D CA -0.390 53.651 54.000 0.068 0.000 0.883 26 D CB 0.359 41.181 40.800 0.036 0.000 1.029 26 D HN 0.267 nan 8.370 nan 0.000 0.517 27 F N 5.153 125.222 119.950 0.199 0.000 2.462 27 F HA 0.280 4.807 4.527 -0.000 0.000 0.360 27 F C 0.405 176.305 175.800 0.168 0.000 1.134 27 F CA -0.497 57.603 58.000 0.166 0.000 1.148 27 F CB 0.158 39.220 39.000 0.105 0.000 1.147 27 F HN 0.306 nan 8.300 nan 0.000 0.550 28 W N 2.150 123.480 121.300 0.049 0.000 3.021 28 W HA 0.919 5.579 4.660 -0.000 0.000 0.337 28 W C -1.712 174.701 176.519 -0.176 0.000 1.171 28 W CA -2.022 55.279 57.345 -0.073 0.000 1.060 28 W CB 1.359 30.768 29.460 -0.086 0.000 1.472 28 W HN 0.504 nan 8.180 nan 0.000 0.594 29 A N 0.596 123.238 122.820 -0.297 0.000 2.520 29 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 29 A C 0.221 177.569 177.584 -0.394 0.000 1.051 29 A CA -0.301 51.246 52.037 -0.817 0.000 0.690 29 A CB 1.995 20.097 19.000 -1.498 0.000 1.281 29 A HN 0.698 nan 8.150 nan 0.000 0.402 30 E N 1.234 121.243 120.200 -0.319 0.000 2.204 30 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 30 E C 1.178 177.822 176.600 0.073 0.000 0.990 30 E CA 2.234 58.725 56.400 0.152 0.000 0.821 30 E CB 0.003 29.817 29.700 0.190 0.000 0.750 30 E HN 0.769 nan 8.360 nan 0.000 0.477 31 W N -0.663 120.701 121.300 0.106 0.000 3.434 31 W HA 0.284 4.944 4.660 -0.000 0.000 0.297 31 W C -0.211 176.356 176.519 0.080 0.000 1.295 31 W CA -0.667 56.724 57.345 0.075 0.000 1.731 31 W CB -1.385 28.099 29.460 0.039 0.000 1.070 31 W HN 0.052 nan 8.180 nan 0.000 0.726 32 C N 2.241 121.514 119.300 -0.045 0.000 2.322 32 C HA 0.671 5.130 4.460 -0.000 0.000 0.324 32 C C 1.960 176.975 174.990 0.042 0.000 1.284 32 C CA 0.365 59.382 59.018 -0.002 0.000 1.606 32 C CB 0.716 28.339 27.740 -0.194 0.000 2.251 32 C HN 0.470 nan 8.230 nan 0.000 0.502 33 G N 5.575 114.418 108.800 0.070 0.000 2.433 33 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.216 33 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.216 33 G C -0.739 174.174 174.900 0.022 0.000 1.186 33 G CA 1.081 46.210 45.100 0.049 0.000 0.779 33 G HN 0.655 nan 8.290 nan 0.000 0.543 34 P HA -0.055 nan 4.420 nan 0.000 0.217 34 P C 1.866 179.161 177.300 -0.009 0.000 1.148 34 P CA 0.930 64.032 63.100 0.003 0.000 0.828 34 P CB -0.079 31.626 31.700 0.007 0.000 0.783 35 C N -0.580 118.719 119.300 -0.001 0.000 2.453 35 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 35 C C 2.530 177.482 174.990 -0.063 0.000 1.262 35 C CA 0.763 59.782 59.018 0.001 0.000 1.718 35 C CB -1.378 26.414 27.740 0.085 0.000 2.031 35 C HN 0.278 nan 8.230 nan 0.000 0.480 36 K N -0.105 120.271 120.400 -0.041 0.000 2.442 36 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 36 K C 1.870 178.427 176.600 -0.072 0.000 1.042 36 K CA 1.051 57.295 56.287 -0.072 0.000 0.958 36 K CB -0.094 32.394 32.500 -0.020 0.000 0.766 36 K HN 0.504 nan 8.250 nan 0.000 0.474 37 M N -0.117 119.451 119.600 -0.054 0.000 2.299 37 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 37 M C 2.070 178.333 176.300 -0.062 0.000 1.095 37 M CA 0.934 56.206 55.300 -0.047 0.000 1.165 37 M CB 0.074 32.657 32.600 -0.029 0.000 1.349 37 M HN 0.145 nan 8.290 nan 0.000 0.446 38 I N 0.320 120.848 120.570 -0.070 0.000 2.830 38 I HA -0.151 4.019 4.170 -0.000 0.000 0.263 38 I C 2.249 178.301 176.117 -0.108 0.000 1.230 38 I CA 0.499 61.752 61.300 -0.077 0.000 1.480 38 I CB -0.031 37.928 38.000 -0.068 0.000 1.095 38 I HN 0.213 nan 8.210 nan 0.000 0.455 39 A N 2.126 124.856 122.820 -0.150 0.000 1.849 39 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 39 A C -0.045 177.454 177.584 -0.142 0.000 1.202 39 A CA 2.044 53.960 52.037 -0.203 0.000 0.629 39 A CB -2.158 16.675 19.000 -0.279 0.000 0.834 39 A HN 0.321 nan 8.150 nan 0.000 0.447 40 P HA -0.190 nan 4.420 nan 0.000 0.216 40 P C 1.359 178.621 177.300 -0.063 0.000 1.154 40 P CA 1.353 64.407 63.100 -0.076 0.000 0.865 40 P CB -0.179 31.486 31.700 -0.059 0.000 0.789 41 I N -1.755 118.778 120.570 -0.062 0.000 2.286 41 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 41 I C 2.266 178.348 176.117 -0.058 0.000 1.115 41 I CA 1.265 62.535 61.300 -0.050 0.000 1.392 41 I CB -0.585 37.387 38.000 -0.047 0.000 1.065 41 I HN -0.064 nan 8.210 nan 0.000 0.418 42 L N 0.208 121.384 121.223 -0.079 0.000 2.046 42 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 42 L C 2.225 179.051 176.870 -0.074 0.000 1.077 42 L CA 1.246 56.034 54.840 -0.087 0.000 0.747 42 L CB -0.703 41.288 42.059 -0.113 0.000 0.896 42 L HN 0.273 nan 8.230 nan 0.000 0.432 43 D N 0.146 120.503 120.400 -0.072 0.000 2.123 43 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 43 D C 2.047 178.329 176.300 -0.030 0.000 0.992 43 D CA 1.404 55.372 54.000 -0.053 0.000 0.833 43 D CB -0.077 40.694 40.800 -0.048 0.000 0.954 43 D HN 0.482 nan 8.370 nan 0.000 0.455 44 E N 0.258 120.444 120.200 -0.023 0.000 2.072 44 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 44 E C 2.163 178.776 176.600 0.022 0.000 0.982 44 E CA 0.342 56.742 56.400 0.000 0.000 0.803 44 E CB 0.091 29.792 29.700 0.002 0.000 0.755 44 E HN 0.231 nan 8.360 nan 0.000 0.453 45 I N 1.364 121.934 120.570 -0.001 0.000 2.700 45 I HA -0.172 3.997 4.170 -0.000 0.000 0.261 45 I C 2.315 178.446 176.117 0.023 0.000 1.219 45 I CA 0.790 62.087 61.300 -0.004 0.000 1.463 45 I CB -1.367 36.561 38.000 -0.120 0.000 1.092 45 I HN 0.008 nan 8.210 nan 0.000 0.452 46 A N 0.687 123.508 122.820 0.001 0.000 1.968 46 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 46 A C 1.907 179.513 177.584 0.036 0.000 1.169 46 A CA 1.487 53.525 52.037 0.002 0.000 0.638 46 A CB -0.287 18.693 19.000 -0.033 0.000 0.812 46 A HN 0.336 nan 8.150 nan 0.000 0.446 47 D N -0.596 119.828 120.400 0.041 0.000 2.201 47 D HA 0.120 4.760 4.640 -0.000 0.000 0.209 47 D C 2.242 178.580 176.300 0.064 0.000 0.961 47 D CA 1.496 55.519 54.000 0.039 0.000 0.861 47 D CB -0.734 40.079 40.800 0.022 0.000 0.997 47 D HN 0.544 nan 8.370 nan 0.000 0.486 48 E N 0.437 120.703 120.200 0.110 0.000 2.118 48 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 48 E C 1.193 177.858 176.600 0.109 0.000 0.992 48 E CA 1.064 57.541 56.400 0.129 0.000 0.804 48 E CB -1.022 28.817 29.700 0.231 0.000 0.741 48 E HN 0.413 nan 8.360 nan 0.000 0.458 49 Y N 0.192 120.483 120.300 -0.016 0.000 2.607 49 Y HA 0.262 4.812 4.550 -0.000 0.000 0.266 49 Y C 1.076 176.964 175.900 -0.021 0.000 1.178 49 Y CA -0.581 57.509 58.100 -0.017 0.000 1.226 49 Y CB -0.162 38.289 38.460 -0.016 0.000 1.144 49 Y HN 0.312 nan 8.280 nan 0.000 0.528 50 Q N 0.394 120.248 119.800 0.089 0.000 2.283 50 Q HA 0.256 4.596 4.340 -0.000 0.000 0.301 50 Q C 1.328 177.337 176.000 0.016 0.000 1.063 50 Q CA 1.562 57.389 55.803 0.040 0.000 0.952 50 Q CB 0.188 28.937 28.738 0.018 0.000 1.166 50 Q HN 0.724 nan 8.270 nan 0.000 0.381 51 G N 1.751 110.560 108.800 0.014 0.000 2.299 51 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.237 51 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.237 51 G C 0.880 175.785 174.900 0.007 0.000 1.027 51 G CA 0.639 45.740 45.100 0.001 0.000 0.619 51 G HN 0.768 nan 8.290 nan 0.000 0.513 52 K N -0.083 120.333 120.400 0.027 0.000 2.242 52 K HA 0.809 5.129 4.320 -0.000 0.000 0.200 52 K C 1.199 177.839 176.600 0.066 0.000 1.050 52 K CA 1.758 58.071 56.287 0.043 0.000 0.981 52 K CB 0.037 32.569 32.500 0.054 0.000 0.795 52 K HN 2.007 nan 8.250 nan 0.000 0.477 53 L N -4.179 117.090 121.223 0.076 0.000 2.999 53 L HA 0.634 4.974 4.340 -0.000 0.000 0.274 53 L C -1.663 175.221 176.870 0.023 0.000 1.044 53 L CA -0.951 53.917 54.840 0.047 0.000 0.943 53 L CB 1.749 43.840 42.059 0.053 0.000 1.522 53 L HN -0.059 nan 8.230 nan 0.000 0.400 54 T N 0.489 115.039 114.554 -0.007 0.000 2.829 54 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 54 T C -0.519 174.149 174.700 -0.053 0.000 0.999 54 T CA -0.576 61.502 62.100 -0.036 0.000 0.983 54 T CB 2.056 70.888 68.868 -0.060 0.000 0.968 54 T HN 0.441 nan 8.240 nan 0.000 0.446 55 V N 2.458 122.329 119.914 -0.071 0.000 2.333 55 V HA 0.709 4.829 4.120 -0.000 0.000 0.274 55 V C 0.136 176.149 176.094 -0.134 0.000 1.028 55 V CA -0.578 61.668 62.300 -0.089 0.000 0.851 55 V CB 0.615 32.386 31.823 -0.086 0.000 1.000 55 V HN 1.160 nan 8.190 nan 0.000 0.456 56 A N 6.032 128.769 122.820 -0.138 0.000 2.365 56 A HA 0.830 5.150 4.320 -0.000 0.000 0.318 56 A C -0.482 177.019 177.584 -0.137 0.000 1.091 56 A CA -0.850 51.080 52.037 -0.178 0.000 0.763 56 A CB 1.428 20.299 19.000 -0.215 0.000 1.248 56 A HN 0.697 nan 8.150 nan 0.000 0.442 57 K N 0.895 121.237 120.400 -0.097 0.000 2.207 57 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 57 K C -1.779 174.903 176.600 0.137 0.000 0.941 57 K CA -0.710 55.614 56.287 0.062 0.000 0.825 57 K CB 2.300 34.879 32.500 0.132 0.000 1.119 57 K HN 0.461 nan 8.250 nan 0.000 0.430 58 L N 2.879 124.172 121.223 0.117 0.000 2.406 58 L HA 0.267 4.607 4.340 -0.000 0.000 0.270 58 L C -0.827 175.984 176.870 -0.097 0.000 0.982 58 L CA -0.422 54.425 54.840 0.011 0.000 0.843 58 L CB 1.412 43.379 42.059 -0.153 0.000 1.225 58 L HN 0.549 nan 8.230 nan 0.000 0.412 59 N N 5.476 124.031 118.700 -0.240 0.000 2.405 59 N HA 0.075 4.815 4.740 -0.000 0.000 0.260 59 N C 1.374 176.680 175.510 -0.339 0.000 1.152 59 N CA -0.107 52.514 53.050 -0.714 0.000 0.948 59 N CB 0.777 38.843 38.487 -0.700 0.000 1.111 59 N HN 0.860 nan 8.380 nan 0.000 0.485 60 I N 0.254 120.663 120.570 -0.269 0.000 2.700 60 I HA -0.138 4.032 4.170 -0.000 0.000 0.261 60 I C 0.632 176.723 176.117 -0.044 0.000 1.219 60 I CA 0.953 62.217 61.300 -0.059 0.000 1.463 60 I CB 0.025 38.044 38.000 0.032 0.000 1.092 60 I HN 0.233 nan 8.210 nan 0.000 0.452 61 D N 1.648 121.987 120.400 -0.103 0.000 2.110 61 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 61 D C 2.307 178.589 176.300 -0.029 0.000 0.975 61 D CA 1.382 55.377 54.000 -0.008 0.000 0.839 61 D CB -0.244 40.571 40.800 0.024 0.000 0.996 61 D HN 0.582 nan 8.370 nan 0.000 0.464 62 Q N 0.194 119.947 119.800 -0.078 0.000 2.297 62 Q HA 0.019 4.358 4.340 -0.000 0.000 0.204 62 Q C 0.029 176.017 176.000 -0.021 0.000 0.962 62 Q CA 0.655 56.432 55.803 -0.044 0.000 0.879 62 Q CB 0.194 28.899 28.738 -0.055 0.000 0.947 62 Q HN 0.200 nan 8.270 nan 0.000 0.462 63 N N 0.785 119.470 118.700 -0.024 0.000 2.727 63 N HA 0.129 4.869 4.740 -0.000 0.000 0.252 63 N C -2.363 173.157 175.510 0.017 0.000 1.283 63 N CA -0.846 52.208 53.050 0.006 0.000 0.782 63 N CB 1.570 40.071 38.487 0.023 0.000 1.199 63 N HN 0.051 nan 8.380 nan 0.000 0.520 64 P HA 0.028 nan 4.420 nan 0.000 0.236 64 P C 1.220 178.525 177.300 0.009 0.000 1.177 64 P CA 0.558 63.670 63.100 0.020 0.000 0.773 64 P CB 0.434 32.143 31.700 0.015 0.000 0.878 65 G N -0.103 108.695 108.800 -0.004 0.000 2.551 65 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 65 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 65 G C 1.289 176.153 174.900 -0.060 0.000 1.137 65 G CA 0.794 45.877 45.100 -0.028 0.000 0.798 65 G HN 0.194 nan 8.290 nan 0.000 0.536 66 T N 1.574 116.096 114.554 -0.053 0.000 2.814 66 T HA 0.173 4.522 4.350 -0.000 0.000 0.254 66 T C 2.879 177.584 174.700 0.009 0.000 1.037 66 T CA 1.089 63.120 62.100 -0.115 0.000 1.143 66 T CB -0.443 68.272 68.868 -0.255 0.000 0.866 66 T HN 0.285 nan 8.240 nan 0.000 0.431 67 A N 2.580 125.473 122.820 0.123 0.000 1.903 67 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 67 A C 0.160 177.704 177.584 -0.067 0.000 1.191 67 A CA 1.781 53.810 52.037 -0.012 0.000 0.638 67 A CB -1.833 17.180 19.000 0.023 0.000 0.823 67 A HN 0.371 nan 8.150 nan 0.000 0.451 68 P HA -0.188 nan 4.420 nan 0.000 0.217 68 P C 0.969 178.190 177.300 -0.131 0.000 1.151 68 P CA 1.713 64.768 63.100 -0.076 0.000 0.849 68 P CB -0.118 31.545 31.700 -0.060 0.000 0.787 69 K N -2.317 117.947 120.400 -0.227 0.000 2.442 69 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 69 K C 0.721 177.013 176.600 -0.514 0.000 1.042 69 K CA 1.004 57.055 56.287 -0.394 0.000 0.958 69 K CB -0.252 31.912 32.500 -0.560 0.000 0.766 69 K HN 0.310 nan 8.250 nan 0.000 0.474 70 Y N -0.390 119.842 120.300 -0.114 0.000 2.612 70 Y HA 0.234 4.783 4.550 -0.000 0.000 0.250 70 Y C 1.062 176.880 175.900 -0.137 0.000 1.175 70 Y CA -0.442 57.581 58.100 -0.128 0.000 1.205 70 Y CB 0.782 39.115 38.460 -0.212 0.000 1.201 70 Y HN 0.095 nan 8.280 nan 0.000 0.532 71 G N 1.368 110.157 108.800 -0.018 0.000 2.341 71 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 71 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 71 G C -0.111 174.768 174.900 -0.036 0.000 1.021 71 G CA -0.062 45.022 45.100 -0.026 0.000 0.905 71 G HN 0.208 nan 8.290 nan 0.000 0.508 72 I N -0.310 120.217 120.570 -0.071 0.000 2.742 72 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 72 I C 1.709 177.806 176.117 -0.034 0.000 1.186 72 I CA 0.666 61.911 61.300 -0.092 0.000 1.417 72 I CB 0.638 38.544 38.000 -0.156 0.000 1.377 72 I HN 0.324 nan 8.210 nan 0.000 0.556 73 R N 3.706 124.193 120.500 -0.021 0.000 2.373 73 R HA 0.388 4.728 4.340 -0.000 0.000 0.221 73 R C 0.563 176.874 176.300 0.018 0.000 0.893 73 R CA -0.040 56.062 56.100 0.002 0.000 1.049 73 R CB 0.727 31.026 30.300 -0.001 0.000 1.119 73 R HN 0.779 nan 8.270 nan 0.000 0.535 74 G N 1.240 110.048 108.800 0.012 0.000 2.698 74 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 74 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 74 G C -1.193 173.721 174.900 0.024 0.000 1.437 74 G CA -0.670 44.446 45.100 0.027 0.000 0.852 74 G HN 0.112 nan 8.290 nan 0.000 0.499 75 I N -1.374 119.215 120.570 0.032 0.000 2.969 75 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 75 I C -2.605 173.524 176.117 0.020 0.000 1.149 75 I CA -2.938 58.380 61.300 0.030 0.000 1.008 75 I CB 2.855 40.857 38.000 0.003 0.000 1.232 75 I HN 0.295 nan 8.210 nan 0.000 0.435 76 P HA 0.182 nan 4.420 nan 0.000 0.276 76 P C -0.628 176.713 177.300 0.069 0.000 1.230 76 P CA 0.132 63.276 63.100 0.074 0.000 0.776 76 P CB 1.127 32.865 31.700 0.064 0.000 0.888 77 T N 3.999 118.637 114.554 0.139 0.000 2.795 77 T HA 0.435 4.785 4.350 -0.000 0.000 0.282 77 T C 0.075 174.902 174.700 0.212 0.000 0.980 77 T CA -0.423 61.748 62.100 0.120 0.000 1.012 77 T CB 0.352 69.261 68.868 0.070 0.000 0.936 77 T HN 0.215 nan 8.240 nan 0.000 0.457 78 L N 4.425 125.708 121.223 0.100 0.000 2.295 78 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 78 L C -0.962 175.999 176.870 0.152 0.000 1.018 78 L CA -0.989 53.930 54.840 0.130 0.000 0.841 78 L CB 0.846 42.920 42.059 0.026 0.000 1.218 78 L HN 0.266 nan 8.230 nan 0.000 0.424 79 L N 4.450 125.816 121.223 0.238 0.000 2.272 79 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 79 L C -0.228 176.691 176.870 0.080 0.000 1.032 79 L CA -0.058 54.831 54.840 0.082 0.000 0.810 79 L CB 1.674 43.777 42.059 0.073 0.000 1.205 79 L HN 0.492 nan 8.230 nan 0.000 0.422 80 L N 4.504 125.711 121.223 -0.027 0.000 2.257 80 L HA 0.457 4.797 4.340 -0.000 0.000 0.290 80 L C -1.060 175.728 176.870 -0.136 0.000 1.044 80 L CA -0.330 54.514 54.840 0.006 0.000 0.810 80 L CB 0.442 42.482 42.059 -0.033 0.000 1.193 80 L HN 0.375 nan 8.230 nan 0.000 0.425 81 F N 4.331 124.282 119.950 0.001 0.000 2.422 81 F HA 0.394 4.921 4.527 -0.000 0.000 0.333 81 F C 0.277 176.072 175.800 -0.009 0.000 1.095 81 F CA -0.575 57.428 58.000 0.004 0.000 1.038 81 F CB 1.337 40.336 39.000 -0.001 0.000 1.156 81 F HN 0.277 nan 8.300 nan 0.000 0.483 82 K N 3.059 123.561 120.400 0.170 0.000 2.992 82 K HA 0.298 4.617 4.320 -0.000 0.000 0.178 82 K C -1.172 175.488 176.600 0.100 0.000 1.122 82 K CA -0.376 55.968 56.287 0.095 0.000 0.926 82 K CB -0.412 32.109 32.500 0.035 0.000 1.121 82 K HN 0.565 nan 8.250 nan 0.000 0.610 83 N N 1.755 120.527 118.700 0.121 0.000 2.890 83 N HA -0.127 4.613 4.740 -0.000 0.000 0.257 83 N C 0.423 176.018 175.510 0.142 0.000 1.111 83 N CA 0.976 54.086 53.050 0.101 0.000 0.669 83 N CB -1.152 37.375 38.487 0.066 0.000 0.950 83 N HN 0.820 nan 8.380 nan 0.000 0.568 84 G N -0.017 108.902 108.800 0.198 0.000 2.228 84 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.270 84 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.270 84 G C 0.004 175.109 174.900 0.342 0.000 0.976 84 G CA 1.467 46.719 45.100 0.254 0.000 0.636 84 G HN 0.844 nan 8.290 nan 0.000 0.542 85 E N -0.267 120.100 120.200 0.278 0.000 2.207 85 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 85 E C -0.467 176.159 176.600 0.043 0.000 0.927 85 E CA -1.197 55.306 56.400 0.173 0.000 0.799 85 E CB 2.483 32.239 29.700 0.093 0.000 1.172 85 E HN 0.132 nan 8.360 nan 0.000 0.404 86 V N 2.718 122.562 119.914 -0.117 0.000 2.405 86 V HA 0.177 4.296 4.120 -0.000 0.000 0.264 86 V C 0.955 176.936 176.094 -0.189 0.000 1.048 86 V CA 0.367 62.430 62.300 -0.395 0.000 0.966 86 V CB 0.175 31.779 31.823 -0.364 0.000 1.015 86 V HN 0.950 nan 8.190 nan 0.000 0.477 87 A N 5.146 127.860 122.820 -0.176 0.000 1.823 87 A HA 0.529 4.849 4.320 -0.000 0.000 0.214 87 A C 1.206 178.739 177.584 -0.086 0.000 1.225 87 A CA 1.175 53.152 52.037 -0.100 0.000 0.604 87 A CB -0.222 18.722 19.000 -0.093 0.000 0.878 87 A HN 1.022 nan 8.150 nan 0.000 0.450 88 A N -1.944 120.826 122.820 -0.083 0.000 2.354 88 A HA 0.651 4.971 4.320 -0.000 0.000 0.321 88 A C -0.271 177.423 177.584 0.184 0.000 1.125 88 A CA 0.234 52.292 52.037 0.035 0.000 0.799 88 A CB 1.209 20.134 19.000 -0.124 0.000 1.293 88 A HN 0.811 nan 8.150 nan 0.000 0.452 89 T N -0.308 114.393 114.554 0.244 0.000 3.170 89 T HA 0.650 5.000 4.350 -0.000 0.000 0.315 89 T C -0.802 173.904 174.700 0.009 0.000 0.967 89 T CA 0.306 62.476 62.100 0.118 0.000 1.024 89 T CB 0.452 69.319 68.868 -0.001 0.000 1.018 89 T HN 1.479 nan 8.240 nan 0.000 0.449 90 K N 3.073 123.358 120.400 -0.191 0.000 2.371 90 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 90 K C -0.998 175.459 176.600 -0.239 0.000 0.934 90 K CA -0.651 55.425 56.287 -0.353 0.000 0.798 90 K CB 1.899 33.875 32.500 -0.872 0.000 1.204 90 K HN 0.669 nan 8.250 nan 0.000 0.427 91 V N 0.733 120.552 119.914 -0.158 0.000 2.628 91 V HA 0.951 5.071 4.120 -0.000 0.000 0.306 91 V C 0.675 176.714 176.094 -0.091 0.000 1.045 91 V CA 0.152 62.396 62.300 -0.095 0.000 0.905 91 V CB 1.106 32.897 31.823 -0.054 0.000 0.997 91 V HN 1.861 nan 8.190 nan 0.000 0.436 92 G N 2.920 111.681 108.800 -0.064 0.000 2.525 92 G HA2 0.383 4.343 3.960 -0.000 0.000 0.685 92 G HA3 0.383 4.343 3.960 -0.000 0.000 0.685 92 G C -0.276 174.588 174.900 -0.061 0.000 1.285 92 G CA -0.359 44.709 45.100 -0.054 0.000 0.849 92 G HN 1.533 nan 8.290 nan 0.000 0.653 93 A N 1.988 124.783 122.820 -0.042 0.000 3.048 93 A HA 0.556 4.875 4.320 -0.000 0.000 0.264 93 A C 1.340 178.894 177.584 -0.050 0.000 1.796 93 A CA 0.054 52.065 52.037 -0.043 0.000 1.445 93 A CB -0.867 18.115 19.000 -0.030 0.000 1.074 93 A HN 0.984 nan 8.150 nan 0.000 0.621 94 L N 0.849 122.030 121.223 -0.070 0.000 2.473 94 L HA 0.064 4.404 4.340 -0.000 0.000 0.280 94 L C 1.302 178.145 176.870 -0.045 0.000 1.266 94 L CA 0.091 54.891 54.840 -0.067 0.000 0.824 94 L CB 0.025 42.026 42.059 -0.097 0.000 1.091 94 L HN 0.697 nan 8.230 nan 0.000 0.534 95 S N -0.403 115.279 115.700 -0.031 0.000 2.693 95 S HA 0.173 4.643 4.470 -0.000 0.000 0.276 95 S C 0.681 175.273 174.600 -0.013 0.000 1.192 95 S CA -0.831 57.358 58.200 -0.019 0.000 0.994 95 S CB 1.612 64.806 63.200 -0.010 0.000 1.012 95 S HN 0.644 nan 8.310 nan 0.000 0.550 96 K N 0.532 120.928 120.400 -0.008 0.000 2.211 96 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 96 K C 1.809 178.419 176.600 0.017 0.000 1.047 96 K CA 1.479 57.767 56.287 0.000 0.000 0.935 96 K CB -0.979 31.525 32.500 0.006 0.000 0.728 96 K HN 0.807 nan 8.250 nan 0.000 0.452 97 G N 0.241 109.053 108.800 0.019 0.000 2.417 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.212 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.212 97 G C 1.184 176.107 174.900 0.038 0.000 1.187 97 G CA 0.219 45.338 45.100 0.032 0.000 0.804 97 G HN 0.338 nan 8.290 nan 0.000 0.534 98 Q N -0.224 119.591 119.800 0.024 0.000 2.181 98 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 98 Q C 2.486 178.521 176.000 0.058 0.000 0.980 98 Q CA 0.790 56.611 55.803 0.030 0.000 0.862 98 Q CB -0.228 28.508 28.738 -0.003 0.000 0.905 98 Q HN 0.417 nan 8.270 nan 0.000 0.429 99 L N 0.706 121.951 121.223 0.037 0.000 2.027 99 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 99 L C 2.092 179.013 176.870 0.085 0.000 1.074 99 L CA 1.342 56.219 54.840 0.062 0.000 0.745 99 L CB -0.086 41.969 42.059 -0.007 0.000 0.898 99 L HN 0.158 nan 8.230 nan 0.000 0.433 100 K N -0.409 120.017 120.400 0.044 0.000 2.152 100 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 100 K C 1.866 178.539 176.600 0.122 0.000 1.048 100 K CA 1.590 57.924 56.287 0.078 0.000 0.933 100 K CB -0.126 32.469 32.500 0.158 0.000 0.721 100 K HN 0.379 nan 8.250 nan 0.000 0.447 101 E N 0.071 120.339 120.200 0.113 0.000 2.274 101 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 101 E C 1.598 178.277 176.600 0.132 0.000 0.996 101 E CA 0.370 56.833 56.400 0.105 0.000 0.840 101 E CB 0.056 29.808 29.700 0.088 0.000 0.772 101 E HN 0.229 nan 8.360 nan 0.000 0.491 102 F N 0.890 120.834 119.950 -0.010 0.000 2.187 102 F HA -0.019 4.508 4.527 -0.000 0.000 0.295 102 F C 1.609 177.397 175.800 -0.020 0.000 1.091 102 F CA 1.008 58.995 58.000 -0.021 0.000 1.308 102 F CB -0.170 38.807 39.000 -0.039 0.000 1.030 102 F HN -0.048 nan 8.300 nan 0.000 0.487 103 L N -0.075 121.064 121.223 -0.141 0.000 1.973 103 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 103 L C 2.262 179.077 176.870 -0.092 0.000 1.073 103 L CA 1.540 56.242 54.840 -0.230 0.000 0.746 103 L CB -1.108 40.819 42.059 -0.221 0.000 0.891 103 L HN 0.002 nan 8.230 nan 0.000 0.433 104 D N 0.704 121.142 120.400 0.063 0.000 2.170 104 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 104 D C 2.084 178.380 176.300 -0.008 0.000 1.004 104 D CA 1.813 55.857 54.000 0.073 0.000 0.860 104 D CB -0.155 40.702 40.800 0.095 0.000 0.931 104 D HN 0.367 nan 8.370 nan 0.000 0.448 105 A N 0.026 122.822 122.820 -0.040 0.000 2.172 105 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 105 A C 1.639 179.160 177.584 -0.105 0.000 1.154 105 A CA 0.933 52.937 52.037 -0.055 0.000 0.701 105 A CB -0.064 18.917 19.000 -0.032 0.000 0.789 105 A HN 0.169 nan 8.150 nan 0.000 0.465 106 N N -1.273 117.321 118.700 -0.176 0.000 2.171 106 N HA 0.247 4.987 4.740 -0.000 0.000 0.212 106 N C -0.642 174.792 175.510 -0.126 0.000 1.184 106 N CA 0.078 53.008 53.050 -0.199 0.000 0.888 106 N CB 0.653 38.907 38.487 -0.388 0.000 1.038 106 N HN 0.240 nan 8.380 nan 0.000 0.517 107 L N 0.000 121.179 121.223 -0.074 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 107 L CB 0.000 42.076 42.059 0.028 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502