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 1tr0_1_E DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.007 0.000 1.349 3 T CB 0.000 68.871 68.868 0.006 0.000 0.612 4 R N 1.188 121.694 120.500 0.011 0.000 2.500 4 R HA 0.745 5.085 4.340 -0.000 0.000 0.275 4 R C 0.113 176.422 176.300 0.014 0.000 1.051 4 R CA -0.849 55.259 56.100 0.013 0.000 1.088 4 R CB 1.092 31.402 30.300 0.016 0.000 1.063 4 R HN 0.534 nan 8.270 nan 0.000 0.511 5 T N 0.938 115.501 114.554 0.015 0.000 2.892 5 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 5 T C -1.947 172.767 174.700 0.023 0.000 1.033 5 T CA -1.802 60.309 62.100 0.018 0.000 0.991 5 T CB 0.992 69.870 68.868 0.015 0.000 0.981 5 T HN 0.460 nan 8.240 nan 0.000 0.457 6 P HA 0.301 nan 4.420 nan 0.000 0.269 6 P C -0.747 176.585 177.300 0.053 0.000 1.215 6 P CA -0.522 62.607 63.100 0.049 0.000 0.780 6 P CB 0.646 32.383 31.700 0.060 0.000 0.898 7 K N 1.918 122.355 120.400 0.061 0.000 2.262 7 K HA 0.301 4.621 4.320 -0.000 0.000 0.282 7 K C -0.152 176.574 176.600 0.210 0.000 1.066 7 K CA -0.226 56.107 56.287 0.077 0.000 0.901 7 K CB -0.293 32.149 32.500 -0.097 0.000 1.089 7 K HN 0.372 nan 8.250 nan 0.000 0.476 8 L N 3.739 125.055 121.223 0.155 0.000 2.439 8 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 8 L C -0.238 176.707 176.870 0.124 0.000 1.179 8 L CA -0.878 54.033 54.840 0.119 0.000 0.828 8 L CB 1.066 43.151 42.059 0.043 0.000 1.106 8 L HN 0.299 nan 8.230 nan 0.000 0.467 9 V N 2.248 122.179 119.914 0.029 0.000 2.417 9 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 9 V C -0.081 175.949 176.094 -0.107 0.000 1.024 9 V CA -0.688 61.528 62.300 -0.141 0.000 0.861 9 V CB 1.725 33.427 31.823 -0.200 0.000 0.985 9 V HN 0.575 nan 8.190 nan 0.000 0.436 10 K N 3.481 123.682 120.400 -0.331 0.000 2.206 10 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 10 K C -0.612 175.783 176.600 -0.342 0.000 0.967 10 K CA -0.371 55.678 56.287 -0.396 0.000 0.844 10 K CB 0.751 32.806 32.500 -0.741 0.000 1.099 10 K HN 0.796 nan 8.250 nan 0.000 0.441 11 H N 3.198 122.181 119.070 -0.144 0.000 2.595 11 H HA 0.372 4.928 4.556 -0.000 0.000 0.313 11 H C -1.097 174.259 175.328 0.047 0.000 1.023 11 H CA -0.466 55.574 56.048 -0.013 0.000 1.218 11 H CB 0.930 30.773 29.762 0.136 0.000 1.403 11 H HN 0.575 nan 8.280 nan 0.000 0.477 12 T N 6.772 121.238 114.554 -0.147 0.000 2.770 12 T HA 0.210 4.560 4.350 -0.000 0.000 0.283 12 T C -0.399 174.247 174.700 -0.090 0.000 0.988 12 T CA -0.619 61.458 62.100 -0.039 0.000 0.957 12 T CB 0.953 69.896 68.868 0.125 0.000 0.930 12 T HN 0.414 nan 8.240 nan 0.000 0.443 13 L N 5.501 126.751 121.223 0.045 0.000 2.296 13 L HA 0.634 4.974 4.340 -0.000 0.000 0.286 13 L C -1.283 175.756 176.870 0.281 0.000 1.023 13 L CA -0.514 54.433 54.840 0.178 0.000 0.812 13 L CB 0.644 42.936 42.059 0.388 0.000 1.223 13 L HN 0.566 nan 8.230 nan 0.000 0.421 14 L N 4.697 125.988 121.223 0.114 0.000 2.317 14 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 14 L C 0.045 177.076 176.870 0.267 0.000 1.024 14 L CA -0.567 54.316 54.840 0.072 0.000 0.810 14 L CB 1.877 43.695 42.059 -0.402 0.000 1.240 14 L HN 0.749 nan 8.230 nan 0.000 0.427 15 T N 0.060 114.861 114.554 0.412 0.000 2.916 15 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 15 T C -0.663 174.120 174.700 0.138 0.000 1.055 15 T CA -0.950 61.291 62.100 0.235 0.000 1.009 15 T CB 2.693 71.511 68.868 -0.084 0.000 1.118 15 T HN 0.626 nan 8.240 nan 0.000 0.497 16 R N 1.088 121.501 120.500 -0.145 0.000 2.621 16 R HA 0.599 4.939 4.340 -0.000 0.000 0.292 16 R C -1.431 174.635 176.300 -0.391 0.000 0.969 16 R CA -0.883 55.103 56.100 -0.190 0.000 0.887 16 R CB 1.207 31.401 30.300 -0.176 0.000 1.180 16 R HN 0.639 nan 8.270 nan 0.000 0.450 17 F N 2.786 122.727 119.950 -0.015 0.000 2.384 17 F HA 0.326 4.853 4.527 -0.000 0.000 0.338 17 F C 0.870 176.638 175.800 -0.054 0.000 1.103 17 F CA -0.320 57.638 58.000 -0.069 0.000 1.157 17 F CB 1.000 39.967 39.000 -0.056 0.000 1.167 17 F HN 0.253 nan 8.300 nan 0.000 0.529 18 K N 1.963 122.416 120.400 0.087 0.000 2.561 18 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 18 K C 0.431 177.076 176.600 0.075 0.000 0.975 18 K CA 0.098 56.412 56.287 0.046 0.000 1.024 18 K CB 0.345 32.852 32.500 0.011 0.000 0.883 18 K HN 0.581 nan 8.250 nan 0.000 0.496 19 D N 2.606 123.033 120.400 0.045 0.000 2.190 19 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 19 D C 1.084 177.407 176.300 0.038 0.000 0.992 19 D CA 1.482 55.508 54.000 0.043 0.000 0.854 19 D CB 0.147 40.963 40.800 0.027 0.000 0.936 19 D HN 0.493 nan 8.370 nan 0.000 0.462 20 E N -0.264 119.955 120.200 0.030 0.000 2.358 20 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 20 E C 0.413 177.028 176.600 0.026 0.000 1.010 20 E CA 0.061 56.474 56.400 0.023 0.000 0.856 20 E CB 0.251 29.960 29.700 0.015 0.000 0.795 20 E HN 0.234 nan 8.360 nan 0.000 0.504 21 I N 2.403 122.995 120.570 0.036 0.000 2.496 21 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 21 I C 0.874 176.991 176.117 0.001 0.000 1.080 21 I CA -0.052 61.263 61.300 0.025 0.000 1.404 21 I CB 0.106 38.128 38.000 0.036 0.000 1.403 21 I HN 0.013 nan 8.210 nan 0.000 0.539 22 T N 3.850 118.401 114.554 -0.005 0.000 2.882 22 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 22 T C 1.473 176.153 174.700 -0.034 0.000 1.014 22 T CA -0.705 61.389 62.100 -0.009 0.000 1.049 22 T CB 1.027 69.893 68.868 -0.003 0.000 1.001 22 T HN 0.730 nan 8.240 nan 0.000 0.525 23 R N 1.169 121.661 120.500 -0.014 0.000 2.105 23 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 23 R C 1.774 178.064 176.300 -0.017 0.000 1.135 23 R CA 1.666 57.759 56.100 -0.011 0.000 0.967 23 R CB -0.592 29.722 30.300 0.023 0.000 0.861 23 R HN 0.797 nan 8.270 nan 0.000 0.442 24 E N 0.996 121.188 120.200 -0.014 0.000 2.077 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 24 E C 2.229 178.804 176.600 -0.042 0.000 0.989 24 E CA 1.451 57.840 56.400 -0.020 0.000 0.800 24 E CB -0.007 29.682 29.700 -0.019 0.000 0.746 24 E HN 0.541 nan 8.360 nan 0.000 0.452 25 Q N 0.189 119.964 119.800 -0.042 0.000 2.079 25 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 25 Q C 2.272 178.272 176.000 0.000 0.000 0.974 25 Q CA 1.018 56.797 55.803 -0.039 0.000 0.840 25 Q CB -0.044 28.713 28.738 0.032 0.000 0.898 25 Q HN 0.315 nan 8.270 nan 0.000 0.430 26 I N 0.965 121.486 120.570 -0.083 0.000 2.226 26 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 26 I C 1.595 177.691 176.117 -0.036 0.000 1.100 26 I CA 0.995 62.182 61.300 -0.189 0.000 1.374 26 I CB -0.189 37.505 38.000 -0.509 0.000 1.057 26 I HN 0.137 nan 8.210 nan 0.000 0.413 27 D N 0.739 121.125 120.400 -0.024 0.000 2.117 27 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 27 D C 1.939 178.238 176.300 -0.001 0.000 0.987 27 D CA 1.105 55.110 54.000 0.008 0.000 0.829 27 D CB -0.418 40.397 40.800 0.026 0.000 0.961 27 D HN 0.292 nan 8.370 nan 0.000 0.460 28 N N -0.102 118.572 118.700 -0.042 0.000 2.106 28 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 28 N C 1.958 177.424 175.510 -0.073 0.000 1.029 28 N CA 0.685 53.676 53.050 -0.099 0.000 0.848 28 N CB -0.512 37.849 38.487 -0.210 0.000 1.007 28 N HN 0.373 nan 8.380 nan 0.000 0.423 29 Y N 1.249 121.590 120.300 0.069 0.000 2.224 29 Y HA -0.009 4.541 4.550 -0.000 0.000 0.289 29 Y C 2.315 178.278 175.900 0.104 0.000 1.146 29 Y CA 0.562 58.762 58.100 0.165 0.000 1.182 29 Y CB -0.097 38.554 38.460 0.320 0.000 0.983 29 Y HN 0.011 nan 8.280 nan 0.000 0.524 30 I N -0.175 120.496 120.570 0.169 0.000 2.439 30 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 30 I C 1.654 177.758 176.117 -0.022 0.000 1.139 30 I CA 0.775 62.088 61.300 0.021 0.000 1.438 30 I CB -0.319 37.551 38.000 -0.216 0.000 1.085 30 I HN 0.287 nan 8.210 nan 0.000 0.427 31 N N 0.933 119.634 118.700 0.001 0.000 2.188 31 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 31 N C 1.388 176.864 175.510 -0.057 0.000 1.018 31 N CA 1.307 54.352 53.050 -0.008 0.000 0.858 31 N CB -0.396 38.093 38.487 0.003 0.000 0.989 31 N HN 0.300 nan 8.380 nan 0.000 0.426 32 D N -0.130 120.251 120.400 -0.032 0.000 2.144 32 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 32 D C 1.733 177.811 176.300 -0.371 0.000 0.984 32 D CA 0.637 54.596 54.000 -0.068 0.000 0.834 32 D CB -0.345 40.554 40.800 0.166 0.000 0.955 32 D HN 0.430 nan 8.370 nan 0.000 0.465 33 Y N 1.170 121.029 120.300 -0.736 0.000 2.133 33 Y HA -0.234 4.316 4.550 -0.000 0.000 0.287 33 Y C 2.376 177.658 175.900 -1.030 0.000 1.134 33 Y CA 1.212 58.553 58.100 -1.265 0.000 1.133 33 Y CB 0.079 37.935 38.460 -1.006 0.000 0.987 33 Y HN -0.071 nan 8.280 nan 0.000 0.502 34 T N 0.494 114.695 114.554 -0.588 0.000 2.737 34 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 34 T C 1.411 175.906 174.700 -0.342 0.000 1.040 34 T CA 1.765 63.562 62.100 -0.505 0.000 1.142 34 T CB -0.601 68.244 68.868 -0.038 0.000 0.861 34 T HN 0.362 nan 8.240 nan 0.000 0.456 35 N N 0.550 119.100 118.700 -0.251 0.000 2.348 35 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 35 N C 1.459 176.860 175.510 -0.180 0.000 1.019 35 N CA 0.500 53.450 53.050 -0.167 0.000 0.880 35 N CB -0.416 37.996 38.487 -0.124 0.000 0.965 35 N HN 0.125 nan 8.380 nan 0.000 0.437 36 L N 0.627 121.688 121.223 -0.270 0.000 2.191 36 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 36 L C 2.041 178.848 176.870 -0.105 0.000 1.103 36 L CA 0.970 55.704 54.840 -0.178 0.000 0.769 36 L CB -1.010 40.947 42.059 -0.170 0.000 0.908 36 L HN 0.361 nan 8.230 nan 0.000 0.438 37 L N -0.686 120.439 121.223 -0.162 0.000 2.013 37 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 37 L C 2.257 179.097 176.870 -0.050 0.000 1.073 37 L CA 1.885 56.668 54.840 -0.095 0.000 0.753 37 L CB -0.336 41.673 42.059 -0.084 0.000 0.890 37 L HN 0.302 nan 8.230 nan 0.000 0.432 38 D N -0.424 119.945 120.400 -0.052 0.000 2.144 38 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 38 D C 2.191 178.479 176.300 -0.021 0.000 0.978 38 D CA 1.049 55.031 54.000 -0.031 0.000 0.833 38 D CB 0.071 40.852 40.800 -0.032 0.000 0.961 38 D HN 0.242 nan 8.370 nan 0.000 0.470 39 L N -0.354 120.854 121.223 -0.026 0.000 2.341 39 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 39 L C 0.461 177.337 176.870 0.011 0.000 1.115 39 L CA 0.324 55.156 54.840 -0.013 0.000 0.820 39 L CB 0.227 42.269 42.059 -0.029 0.000 0.944 39 L HN 0.011 nan 8.230 nan 0.000 0.452 40 I N 0.395 120.986 120.570 0.035 0.000 2.464 40 I HA 0.178 4.348 4.170 -0.000 0.000 0.277 40 I C -1.731 174.437 176.117 0.086 0.000 1.040 40 I CA -1.552 59.803 61.300 0.092 0.000 1.153 40 I CB 1.763 39.885 38.000 0.204 0.000 1.274 40 I HN -0.204 nan 8.210 nan 0.000 0.469 41 P HA -0.140 nan 4.420 nan 0.000 0.220 41 P C 1.514 178.854 177.300 0.066 0.000 1.148 41 P CA 1.007 64.136 63.100 0.048 0.000 0.803 41 P CB 0.188 31.911 31.700 0.039 0.000 0.782 42 S N -2.045 113.729 115.700 0.123 0.000 2.481 42 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 42 S C 1.000 175.699 174.600 0.166 0.000 0.996 42 S CA 0.160 58.467 58.200 0.178 0.000 0.942 42 S CB -0.963 62.381 63.200 0.239 0.000 0.768 42 S HN 0.083 nan 8.310 nan 0.000 0.520 43 M N 1.792 121.426 119.600 0.058 0.000 2.188 43 M HA 0.212 4.692 4.480 -0.000 0.000 0.354 43 M C 0.370 176.533 176.300 -0.228 0.000 1.342 43 M CA -0.227 54.893 55.300 -0.301 0.000 1.117 43 M CB 0.721 33.171 32.600 -0.251 0.000 1.670 43 M HN -0.038 nan 8.290 nan 0.000 0.466 44 K N 1.778 121.987 120.400 -0.318 0.000 2.313 44 K HA 0.210 4.530 4.320 -0.000 0.000 0.197 44 K C 0.222 176.736 176.600 -0.144 0.000 1.061 44 K CA 0.523 56.706 56.287 -0.175 0.000 0.980 44 K CB 0.366 32.778 32.500 -0.146 0.000 0.888 44 K HN 0.786 nan 8.250 nan 0.000 0.502 45 S N -0.877 114.711 115.700 -0.187 0.000 2.588 45 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 45 S C -1.452 173.135 174.600 -0.022 0.000 1.157 45 S CA -0.979 57.169 58.200 -0.087 0.000 0.824 45 S CB 1.505 64.658 63.200 -0.078 0.000 1.126 45 S HN 0.066 nan 8.310 nan 0.000 0.464 46 F N 1.614 121.484 119.950 -0.133 0.000 2.585 46 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 46 F C -1.455 174.334 175.800 -0.018 0.000 1.165 46 F CA -0.312 57.626 58.000 -0.102 0.000 0.949 46 F CB 1.464 40.395 39.000 -0.115 0.000 1.218 46 F HN 0.776 nan 8.300 nan 0.000 0.453 47 N N 5.813 124.168 118.700 -0.575 0.000 2.262 47 N HA 0.447 5.187 4.740 -0.000 0.000 0.295 47 N C -1.846 173.321 175.510 -0.572 0.000 1.161 47 N CA -0.396 52.372 53.050 -0.471 0.000 0.767 47 N CB 2.776 41.094 38.487 -0.281 0.000 1.499 47 N HN 0.759 nan 8.380 nan 0.000 0.476 48 W N -0.140 120.862 121.300 -0.496 0.000 3.075 48 W HA 0.775 5.435 4.660 -0.000 0.000 0.334 48 W C -1.146 175.211 176.519 -0.270 0.000 1.243 48 W CA -0.936 56.159 57.345 -0.418 0.000 1.170 48 W CB 0.919 30.210 29.460 -0.283 0.000 1.452 48 W HN 0.600 nan 8.180 nan 0.000 0.572 49 G N 0.589 109.229 108.800 -0.266 0.000 2.606 49 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 49 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 49 G C -1.418 173.381 174.900 -0.169 0.000 1.360 49 G CA -0.364 44.486 45.100 -0.417 0.000 0.783 49 G HN 0.787 nan 8.290 nan 0.000 0.484 50 T N -1.904 112.523 114.554 -0.211 0.000 2.912 50 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 50 T C -0.500 174.123 174.700 -0.129 0.000 1.030 50 T CA -0.499 61.473 62.100 -0.212 0.000 1.020 50 T CB 1.955 70.681 68.868 -0.236 0.000 1.056 50 T HN 0.598 nan 8.240 nan 0.000 0.480 51 D N 0.998 121.349 120.400 -0.081 0.000 2.662 51 D HA -0.066 4.574 4.640 -0.000 0.000 0.237 51 D C 0.854 177.131 176.300 -0.039 0.000 1.154 51 D CA 0.099 54.078 54.000 -0.035 0.000 0.861 51 D CB 0.110 40.914 40.800 0.007 0.000 1.146 51 D HN 0.576 nan 8.370 nan 0.000 0.518 52 L N 3.466 124.664 121.223 -0.042 0.000 2.478 52 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 52 L C 1.982 178.838 176.870 -0.023 0.000 1.140 52 L CA 0.562 55.378 54.840 -0.041 0.000 0.842 52 L CB -0.403 41.628 42.059 -0.048 0.000 0.953 52 L HN 0.837 nan 8.230 nan 0.000 0.452 53 G N -0.326 108.467 108.800 -0.012 0.000 2.143 53 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 53 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 53 G C 0.689 175.586 174.900 -0.005 0.000 0.991 53 G CA 0.545 45.643 45.100 -0.003 0.000 0.689 53 G HN 0.346 nan 8.290 nan 0.000 0.522 54 M N -0.293 119.302 119.600 -0.009 0.000 2.465 54 M HA 0.234 4.714 4.480 -0.000 0.000 0.249 54 M C 0.854 177.151 176.300 -0.005 0.000 1.130 54 M CA 0.482 55.777 55.300 -0.009 0.000 1.067 54 M CB 0.213 32.804 32.600 -0.015 0.000 1.394 54 M HN 0.163 nan 8.290 nan 0.000 0.483 55 E N 0.570 120.769 120.200 -0.002 0.000 2.239 55 E HA 0.244 4.594 4.350 -0.000 0.000 0.261 55 E C -0.418 176.185 176.600 0.005 0.000 1.016 55 E CA -0.308 56.093 56.400 0.001 0.000 0.882 55 E CB 1.155 30.858 29.700 0.004 0.000 1.190 55 E HN -0.095 nan 8.360 nan 0.000 0.415 56 S N 0.158 115.862 115.700 0.005 0.000 2.573 56 S HA -0.013 4.457 4.470 -0.000 0.000 0.297 56 S C 1.221 175.828 174.600 0.011 0.000 1.280 56 S CA 0.384 58.588 58.200 0.007 0.000 1.061 56 S CB 0.371 63.576 63.200 0.007 0.000 0.812 56 S HN 0.561 nan 8.310 nan 0.000 0.500 57 A N 4.291 127.118 122.820 0.011 0.000 1.978 57 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 57 A C 2.097 179.692 177.584 0.019 0.000 1.170 57 A CA 1.674 53.720 52.037 0.014 0.000 0.636 57 A CB -0.472 18.535 19.000 0.012 0.000 0.810 57 A HN 0.961 nan 8.150 nan 0.000 0.448 58 E N 0.536 120.746 120.200 0.017 0.000 2.299 58 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 58 E C 1.781 178.399 176.600 0.031 0.000 0.998 58 E CA 0.692 57.104 56.400 0.020 0.000 0.851 58 E CB -0.622 29.088 29.700 0.016 0.000 0.795 58 E HN 0.615 nan 8.360 nan 0.000 0.492 59 L N 2.241 123.482 121.223 0.030 0.000 2.191 59 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 59 L C 2.314 179.217 176.870 0.056 0.000 1.103 59 L CA 1.528 56.389 54.840 0.035 0.000 0.769 59 L CB -0.748 41.325 42.059 0.022 0.000 0.908 59 L HN 0.254 nan 8.230 nan 0.000 0.438 60 N N 0.171 118.912 118.700 0.068 0.000 2.515 60 N HA -0.177 4.563 4.740 -0.000 0.000 0.185 60 N C 0.173 175.801 175.510 0.195 0.000 1.109 60 N CA 0.199 53.319 53.050 0.117 0.000 0.903 60 N CB -0.069 38.481 38.487 0.105 0.000 0.969 60 N HN 0.127 nan 8.380 nan 0.000 0.450 61 R N -0.183 120.392 120.500 0.125 0.000 3.516 61 R HA -0.166 4.174 4.340 -0.000 0.000 0.271 61 R C 1.148 177.430 176.300 -0.031 0.000 1.098 61 R CA 0.886 57.045 56.100 0.100 0.000 0.732 61 R CB -2.741 27.679 30.300 0.199 0.000 1.152 61 R HN 0.650 nan 8.270 nan 0.000 0.455 62 G N -1.716 107.064 108.800 -0.034 0.000 2.212 62 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.266 62 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.266 62 G C 0.107 174.924 174.900 -0.139 0.000 0.978 62 G CA 0.679 45.710 45.100 -0.114 0.000 0.632 62 G HN 0.465 nan 8.290 nan 0.000 0.537 63 Y N 1.308 121.631 120.300 0.038 0.000 2.442 63 Y HA 0.377 4.928 4.550 0.000 0.000 0.330 63 Y C 2.064 178.014 175.900 0.084 0.000 1.129 63 Y CA 0.758 58.892 58.100 0.057 0.000 1.365 63 Y CB 1.168 39.659 38.460 0.051 0.000 1.233 63 Y HN 0.207 nan 8.280 nan 0.000 0.529 64 T N -2.022 112.705 114.554 0.290 0.000 3.000 64 T HA 0.162 4.512 4.350 -0.000 0.000 0.248 64 T C 0.168 174.973 174.700 0.176 0.000 1.034 64 T CA 0.191 62.444 62.100 0.255 0.000 1.060 64 T CB 0.043 69.132 68.868 0.369 0.000 0.983 64 T HN 0.568 nan 8.240 nan 0.000 0.482 65 H N 0.643 119.819 119.070 0.176 0.000 2.600 65 H HA 0.719 5.275 4.556 -0.000 0.000 0.357 65 H C -1.072 174.203 175.328 -0.088 0.000 1.106 65 H CA -0.948 55.132 56.048 0.053 0.000 1.193 65 H CB 2.157 32.008 29.762 0.149 0.000 1.594 65 H HN 0.387 nan 8.280 nan 0.000 0.526 66 A N 3.369 126.082 122.820 -0.177 0.000 2.355 66 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 66 A C -1.404 175.964 177.584 -0.360 0.000 1.094 66 A CA -0.574 51.368 52.037 -0.158 0.000 0.764 66 A CB 0.607 19.560 19.000 -0.078 0.000 1.230 66 A HN 0.516 nan 8.150 nan 0.000 0.448 67 F N 0.884 120.933 119.950 0.167 0.000 2.507 67 F HA 0.419 4.946 4.527 -0.000 0.000 0.328 67 F C 0.292 176.062 175.800 -0.050 0.000 1.136 67 F CA -0.156 57.871 58.000 0.045 0.000 0.930 67 F CB 2.284 41.431 39.000 0.245 0.000 1.166 67 F HN 0.570 nan 8.300 nan 0.000 0.436 68 E N 2.138 122.278 120.200 -0.101 0.000 2.155 68 E HA 0.467 4.817 4.350 -0.000 0.000 0.264 68 E C -1.089 175.477 176.600 -0.056 0.000 0.886 68 E CA -0.658 55.702 56.400 -0.067 0.000 0.752 68 E CB 1.972 31.600 29.700 -0.120 0.000 1.133 68 E HN 0.414 nan 8.360 nan 0.000 0.414 69 S N 1.898 117.652 115.700 0.090 0.000 2.449 69 S HA 0.387 4.857 4.470 -0.000 0.000 0.310 69 S C -0.340 174.124 174.600 -0.227 0.000 1.096 69 S CA -0.685 57.508 58.200 -0.011 0.000 1.095 69 S CB 1.635 64.867 63.200 0.054 0.000 1.007 69 S HN 0.327 nan 8.310 nan 0.000 0.474 70 T N 3.852 118.138 114.554 -0.447 0.000 2.824 70 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 70 T C -0.755 173.466 174.700 -0.800 0.000 0.995 70 T CA -0.237 61.614 62.100 -0.415 0.000 1.009 70 T CB 0.246 68.979 68.868 -0.225 0.000 0.955 70 T HN 0.364 nan 8.240 nan 0.000 0.452 71 F N 0.236 120.118 119.950 -0.114 0.000 2.631 71 F HA 0.457 4.984 4.527 -0.000 0.000 0.328 71 F C 1.434 177.204 175.800 -0.050 0.000 1.067 71 F CA -1.116 56.828 58.000 -0.092 0.000 0.969 71 F CB 1.490 40.416 39.000 -0.123 0.000 1.332 71 F HN 0.535 nan 8.300 nan 0.000 0.490 72 E N -0.097 120.201 120.200 0.163 0.000 2.472 72 E HA 0.149 4.499 4.350 -0.000 0.000 0.196 72 E C -0.402 176.284 176.600 0.144 0.000 1.033 72 E CA 0.236 56.705 56.400 0.116 0.000 0.886 72 E CB 0.546 30.295 29.700 0.082 0.000 0.944 72 E HN 0.559 nan 8.360 nan 0.000 0.492 73 S N -1.469 114.314 115.700 0.139 0.000 2.611 73 S HA 0.282 4.752 4.470 -0.000 0.000 0.268 73 S C 0.190 174.795 174.600 0.008 0.000 1.156 73 S CA -0.948 57.327 58.200 0.124 0.000 0.817 73 S CB 1.560 64.824 63.200 0.106 0.000 1.122 73 S HN -0.125 nan 8.310 nan 0.000 0.466 74 K N 1.103 121.492 120.400 -0.019 0.000 2.063 74 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 74 K C 2.415 178.961 176.600 -0.089 0.000 1.048 74 K CA 1.924 58.146 56.287 -0.108 0.000 0.928 74 K CB -0.472 31.996 32.500 -0.053 0.000 0.713 74 K HN 0.753 nan 8.250 nan 0.000 0.442 75 S N 0.393 116.077 115.700 -0.026 0.000 2.382 75 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 75 S C 2.261 176.835 174.600 -0.043 0.000 1.027 75 S CA 1.178 59.363 58.200 -0.026 0.000 0.991 75 S CB -0.818 62.387 63.200 0.008 0.000 0.823 75 S HN 0.390 nan 8.310 nan 0.000 0.469 76 G N 1.817 110.605 108.800 -0.021 0.000 2.418 76 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 76 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 76 G C 1.377 176.144 174.900 -0.223 0.000 1.158 76 G CA 0.940 46.048 45.100 0.012 0.000 0.771 76 G HN 0.489 nan 8.290 nan 0.000 0.545 77 L N 0.336 121.257 121.223 -0.504 0.000 2.046 77 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 77 L C 2.680 179.278 176.870 -0.453 0.000 1.077 77 L CA 2.330 56.581 54.840 -0.983 0.000 0.747 77 L CB -0.648 40.944 42.059 -0.778 0.000 0.896 77 L HN 0.271 nan 8.230 nan 0.000 0.432 78 Q N 0.038 119.692 119.800 -0.243 0.000 2.119 78 Q HA -0.242 4.098 4.340 -0.000 0.000 0.201 78 Q C 2.242 178.185 176.000 -0.095 0.000 0.972 78 Q CA 2.042 57.764 55.803 -0.135 0.000 0.847 78 Q CB -0.270 28.417 28.738 -0.086 0.000 0.903 78 Q HN 0.679 nan 8.270 nan 0.000 0.433 79 E N -1.371 118.785 120.200 -0.073 0.000 2.085 79 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 79 E C 1.742 178.342 176.600 -0.001 0.000 0.994 79 E CA 1.244 57.630 56.400 -0.024 0.000 0.801 79 E CB -0.291 29.415 29.700 0.009 0.000 0.743 79 E HN 0.556 nan 8.360 nan 0.000 0.453 80 Y N 0.997 121.204 120.300 -0.154 0.000 2.145 80 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 80 Y C 1.923 177.746 175.900 -0.129 0.000 1.145 80 Y CA 1.722 59.753 58.100 -0.115 0.000 1.148 80 Y CB -0.305 38.038 38.460 -0.195 0.000 0.981 80 Y HN 0.012 nan 8.280 nan 0.000 0.507 81 L N -0.009 121.134 121.223 -0.134 0.000 2.083 81 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 81 L C 1.361 178.131 176.870 -0.165 0.000 1.083 81 L CA 1.569 56.300 54.840 -0.181 0.000 0.752 81 L CB -0.472 41.535 42.059 -0.087 0.000 0.899 81 L HN 0.231 nan 8.230 nan 0.000 0.433 82 D N -0.591 119.738 120.400 -0.119 0.000 2.340 82 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 82 D C 1.002 177.247 176.300 -0.092 0.000 1.039 82 D CA 0.200 54.147 54.000 -0.089 0.000 0.866 82 D CB 0.079 40.844 40.800 -0.058 0.000 0.913 82 D HN 0.251 nan 8.370 nan 0.000 0.523 83 S N -0.322 115.302 115.700 -0.127 0.000 2.592 83 S HA 0.428 4.898 4.470 -0.000 0.000 0.271 83 S C 1.481 176.024 174.600 -0.095 0.000 1.326 83 S CA -0.268 57.871 58.200 -0.100 0.000 1.024 83 S CB 2.093 65.230 63.200 -0.106 0.000 0.921 83 S HN 0.062 nan 8.310 nan 0.000 0.527 84 A N 2.723 125.507 122.820 -0.061 0.000 1.933 84 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 84 A C 2.370 179.926 177.584 -0.046 0.000 1.175 84 A CA 1.641 53.650 52.037 -0.047 0.000 0.628 84 A CB -1.575 17.407 19.000 -0.030 0.000 0.814 84 A HN 1.342 nan 8.150 nan 0.000 0.444 85 A N -0.460 122.329 122.820 -0.051 0.000 1.877 85 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 85 A C 2.122 179.676 177.584 -0.050 0.000 1.186 85 A CA 1.721 53.733 52.037 -0.043 0.000 0.620 85 A CB -0.638 18.337 19.000 -0.043 0.000 0.822 85 A HN 0.654 nan 8.150 nan 0.000 0.443 86 L N -0.163 120.980 121.223 -0.132 0.000 2.046 86 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 86 L C 2.686 179.521 176.870 -0.058 0.000 1.077 86 L CA 2.189 56.932 54.840 -0.161 0.000 0.747 86 L CB -0.789 41.011 42.059 -0.433 0.000 0.896 86 L HN 0.354 nan 8.230 nan 0.000 0.432 87 A N -0.635 122.140 122.820 -0.075 0.000 1.940 87 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 87 A C 2.436 180.003 177.584 -0.029 0.000 1.176 87 A CA 1.861 53.865 52.037 -0.055 0.000 0.631 87 A CB -1.104 17.864 19.000 -0.054 0.000 0.814 87 A HN 0.574 nan 8.150 nan 0.000 0.446 88 A N -1.278 121.541 122.820 -0.000 0.000 1.898 88 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 88 A C 2.089 179.711 177.584 0.062 0.000 1.181 88 A CA 1.422 53.473 52.037 0.023 0.000 0.620 88 A CB -0.681 18.337 19.000 0.029 0.000 0.819 88 A HN 0.699 nan 8.150 nan 0.000 0.442 89 F N 0.911 120.814 119.950 -0.077 0.000 2.113 89 F HA -0.041 4.486 4.527 0.000 0.000 0.297 89 F C 2.521 178.275 175.800 -0.077 0.000 1.103 89 F CA 1.448 59.395 58.000 -0.090 0.000 1.248 89 F CB -0.237 38.646 39.000 -0.196 0.000 0.999 89 F HN 0.253 nan 8.300 nan 0.000 0.475 90 A N 0.073 122.719 122.820 -0.291 0.000 1.940 90 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 90 A C 2.149 179.586 177.584 -0.244 0.000 1.176 90 A CA 1.944 53.794 52.037 -0.311 0.000 0.631 90 A CB -1.131 17.791 19.000 -0.130 0.000 0.814 90 A HN 0.641 nan 8.150 nan 0.000 0.446 91 E N -0.831 119.277 120.200 -0.153 0.000 2.097 91 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 91 E C 1.911 178.440 176.600 -0.119 0.000 1.000 91 E CA 1.328 57.664 56.400 -0.106 0.000 0.804 91 E CB -0.336 29.332 29.700 -0.053 0.000 0.740 91 E HN 0.550 nan 8.360 nan 0.000 0.454 92 G N -0.718 108.008 108.800 -0.124 0.000 2.595 92 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 92 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 92 G C 1.225 175.875 174.900 -0.416 0.000 1.141 92 G CA -0.043 45.010 45.100 -0.078 0.000 0.806 92 G HN 0.323 nan 8.290 nan 0.000 0.530 93 F N 1.105 120.529 119.950 -0.876 0.000 2.149 93 F HA 0.155 4.682 4.527 0.000 0.000 0.294 93 F C 2.414 177.824 175.800 -0.650 0.000 1.095 93 F CA 0.806 58.113 58.000 -1.155 0.000 1.276 93 F CB 0.067 38.150 39.000 -1.528 0.000 1.023 93 F HN -0.026 nan 8.300 nan 0.000 0.480 94 L N 0.521 121.459 121.223 -0.476 0.000 2.042 94 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 94 L C -0.671 175.989 176.870 -0.351 0.000 1.076 94 L CA 1.164 55.762 54.840 -0.403 0.000 0.749 94 L CB -2.214 39.711 42.059 -0.222 0.000 0.893 94 L HN 0.133 nan 8.230 nan 0.000 0.432 95 P HA -0.147 nan 4.420 nan 0.000 0.222 95 P C 1.529 178.707 177.300 -0.204 0.000 1.147 95 P CA 1.442 64.424 63.100 -0.196 0.000 0.790 95 P CB -0.247 31.370 31.700 -0.139 0.000 0.780 96 T N -3.898 110.479 114.554 -0.295 0.000 3.118 96 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 96 T C 0.598 175.192 174.700 -0.176 0.000 1.139 96 T CA 0.334 62.321 62.100 -0.188 0.000 1.085 96 T CB -0.751 68.022 68.868 -0.159 0.000 0.934 96 T HN -0.022 nan 8.240 nan 0.000 0.518 97 L N 2.253 123.284 121.223 -0.321 0.000 2.295 97 L HA 0.426 4.766 4.340 -0.000 0.000 0.285 97 L C 1.488 178.229 176.870 -0.215 0.000 1.035 97 L CA -0.668 53.953 54.840 -0.364 0.000 0.806 97 L CB 1.699 43.479 42.059 -0.464 0.000 1.214 97 L HN 0.193 nan 8.230 nan 0.000 0.426 98 S N 1.352 116.943 115.700 -0.180 0.000 2.478 98 S HA 0.085 4.555 4.470 -0.000 0.000 0.222 98 S C 0.496 175.009 174.600 -0.144 0.000 1.008 98 S CA -0.032 58.088 58.200 -0.133 0.000 0.928 98 S CB 0.151 63.291 63.200 -0.100 0.000 0.781 98 S HN 0.735 nan 8.310 nan 0.000 0.518 99 Q N 0.197 119.893 119.800 -0.173 0.000 2.345 99 Q HA 0.619 4.959 4.340 -0.000 0.000 0.275 99 Q C -1.271 174.748 176.000 0.032 0.000 1.063 99 Q CA -0.630 55.092 55.803 -0.135 0.000 0.819 99 Q CB 2.585 31.059 28.738 -0.440 0.000 1.356 99 Q HN 0.356 nan 8.270 nan 0.000 0.418 100 R N 2.294 122.901 120.500 0.179 0.000 2.510 100 R HA 0.609 4.949 4.340 -0.000 0.000 0.287 100 R C -2.248 174.175 176.300 0.206 0.000 1.084 100 R CA -0.421 55.791 56.100 0.187 0.000 0.934 100 R CB 1.265 31.588 30.300 0.039 0.000 1.201 100 R HN 0.744 nan 8.270 nan 0.000 0.431 101 L N 4.915 126.207 121.223 0.115 0.000 2.408 101 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 101 L C -1.627 175.228 176.870 -0.026 0.000 0.986 101 L CA -0.874 53.952 54.840 -0.024 0.000 0.820 101 L CB 2.263 44.156 42.059 -0.276 0.000 1.303 101 L HN 0.486 nan 8.230 nan 0.000 0.411 102 V N 6.004 125.920 119.914 0.003 0.000 2.588 102 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 102 V C -0.584 175.524 176.094 0.023 0.000 1.042 102 V CA -0.498 61.802 62.300 -0.000 0.000 0.877 102 V CB 1.917 33.770 31.823 0.050 0.000 0.996 102 V HN 0.685 nan 8.190 nan 0.000 0.425 103 I N 2.886 123.480 120.570 0.040 0.000 2.692 103 I HA 0.576 4.746 4.170 -0.000 0.000 0.293 103 I C -1.712 174.525 176.117 0.201 0.000 1.200 103 I CA -0.296 61.079 61.300 0.126 0.000 1.036 103 I CB 2.384 40.456 38.000 0.121 0.000 1.258 103 I HN 0.590 nan 8.210 nan 0.000 0.421 104 D N 7.264 127.777 120.400 0.189 0.000 2.350 104 D HA 0.567 5.207 4.640 -0.000 0.000 0.245 104 D C -1.609 174.768 176.300 0.127 0.000 1.036 104 D CA 0.212 54.247 54.000 0.057 0.000 0.848 104 D CB 1.970 42.781 40.800 0.018 0.000 1.307 104 D HN 0.481 nan 8.370 nan 0.000 0.469 105 Y N -1.850 118.383 120.300 -0.112 0.000 2.592 105 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 105 Y C -0.975 174.767 175.900 -0.263 0.000 1.136 105 Y CA -1.550 56.455 58.100 -0.159 0.000 1.042 105 Y CB 0.494 38.917 38.460 -0.061 0.000 1.325 105 Y HN 0.108 nan 8.280 nan 0.000 0.457 106 F N 2.091 121.951 119.950 -0.150 0.000 2.506 106 F HA 0.261 4.788 4.527 0.000 0.000 0.351 106 F C 0.515 176.147 175.800 -0.279 0.000 1.136 106 F CA -0.211 57.558 58.000 -0.384 0.000 1.298 106 F CB 0.623 39.095 39.000 -0.882 0.000 1.145 106 F HN 0.366 nan 8.300 nan 0.000 0.593 107 L N 4.950 126.194 121.223 0.036 0.000 2.358 107 L HA 0.177 4.517 4.340 -0.000 0.000 0.274 107 L C -0.521 176.408 176.870 0.097 0.000 1.136 107 L CA -0.468 54.427 54.840 0.091 0.000 0.970 107 L CB -0.809 41.298 42.059 0.080 0.000 1.314 107 L HN 0.521 nan 8.230 nan 0.000 0.427 108 Y N 0.000 120.408 120.300 0.179 0.000 2.660 108 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 108 Y CA 0.000 58.159 58.100 0.099 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758