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_W 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 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 1.234 121.742 120.500 0.013 0.000 2.490 4 R HA 0.613 4.953 4.340 0.000 0.000 0.278 4 R C -0.631 175.679 176.300 0.016 0.000 1.069 4 R CA -0.471 55.638 56.100 0.015 0.000 1.080 4 R CB 0.451 30.762 30.300 0.019 0.000 1.030 4 R HN 0.145 nan 8.270 nan 0.000 0.491 5 T N 4.372 118.936 114.554 0.017 0.000 2.853 5 T HA 0.244 4.594 4.350 0.000 0.000 0.317 5 T C -1.753 172.962 174.700 0.026 0.000 1.059 5 T CA -1.302 60.810 62.100 0.019 0.000 0.954 5 T CB 0.908 69.786 68.868 0.016 0.000 0.994 5 T HN 0.454 nan 8.240 nan 0.000 0.479 6 P HA 0.333 nan 4.420 nan 0.000 0.272 6 P C -0.551 176.784 177.300 0.058 0.000 1.223 6 P CA -0.693 62.438 63.100 0.052 0.000 0.784 6 P CB 0.878 32.616 31.700 0.063 0.000 0.923 7 K N 2.140 122.580 120.400 0.067 0.000 2.267 7 K HA 0.293 4.613 4.320 0.000 0.000 0.282 7 K C -0.120 176.611 176.600 0.219 0.000 1.078 7 K CA -0.228 56.108 56.287 0.082 0.000 0.903 7 K CB -0.504 31.940 32.500 -0.094 0.000 1.111 7 K HN 0.382 nan 8.250 nan 0.000 0.475 8 L N 3.663 124.981 121.223 0.158 0.000 2.461 8 L HA 0.225 4.565 4.340 0.000 0.000 0.272 8 L C -0.155 176.792 176.870 0.128 0.000 1.197 8 L CA -0.718 54.196 54.840 0.123 0.000 0.836 8 L CB 0.859 42.946 42.059 0.047 0.000 1.105 8 L HN 0.276 nan 8.230 nan 0.000 0.477 9 V N 2.413 122.343 119.914 0.026 0.000 2.398 9 V HA 0.311 4.431 4.120 0.000 0.000 0.286 9 V C -0.035 175.989 176.094 -0.116 0.000 1.026 9 V CA -0.666 61.543 62.300 -0.152 0.000 0.868 9 V CB 1.698 33.386 31.823 -0.224 0.000 0.982 9 V HN 0.590 nan 8.190 nan 0.000 0.443 10 K N 3.585 123.778 120.400 -0.345 0.000 2.206 10 K HA 0.385 4.705 4.320 0.000 0.000 0.264 10 K C -0.563 175.827 176.600 -0.350 0.000 0.967 10 K CA -0.361 55.683 56.287 -0.405 0.000 0.844 10 K CB 0.768 32.809 32.500 -0.764 0.000 1.099 10 K HN 0.804 nan 8.250 nan 0.000 0.441 11 H N 3.241 122.223 119.070 -0.147 0.000 2.595 11 H HA 0.360 4.916 4.556 -0.000 0.000 0.313 11 H C -1.075 174.285 175.328 0.054 0.000 1.023 11 H CA -0.515 55.522 56.048 -0.018 0.000 1.218 11 H CB 0.930 30.762 29.762 0.117 0.000 1.403 11 H HN 0.590 nan 8.280 nan 0.000 0.477 12 T N 6.441 120.937 114.554 -0.097 0.000 2.779 12 T HA 0.267 4.617 4.350 0.000 0.000 0.280 12 T C -0.598 174.056 174.700 -0.075 0.000 0.987 12 T CA -0.637 61.452 62.100 -0.017 0.000 0.966 12 T CB 1.112 70.071 68.868 0.152 0.000 0.933 12 T HN 0.438 nan 8.240 nan 0.000 0.442 13 L N 5.116 126.372 121.223 0.055 0.000 2.356 13 L HA 0.652 4.992 4.340 0.000 0.000 0.277 13 L C -1.518 175.531 176.870 0.298 0.000 0.996 13 L CA -0.566 54.376 54.840 0.170 0.000 0.822 13 L CB 0.917 43.180 42.059 0.340 0.000 1.256 13 L HN 0.572 nan 8.230 nan 0.000 0.413 14 L N 4.539 125.848 121.223 0.144 0.000 2.317 14 L HA 0.765 5.105 4.340 0.000 0.000 0.281 14 L C 0.025 177.085 176.870 0.315 0.000 1.024 14 L CA -0.531 54.378 54.840 0.115 0.000 0.810 14 L CB 1.956 43.812 42.059 -0.339 0.000 1.240 14 L HN 0.778 nan 8.230 nan 0.000 0.427 15 T N 0.051 114.872 114.554 0.445 0.000 2.906 15 T HA 0.626 4.976 4.350 0.000 0.000 0.295 15 T C -0.737 174.059 174.700 0.161 0.000 1.075 15 T CA -0.952 61.294 62.100 0.242 0.000 1.005 15 T CB 2.723 71.530 68.868 -0.102 0.000 1.136 15 T HN 0.644 nan 8.240 nan 0.000 0.498 16 R N 1.091 121.510 120.500 -0.135 0.000 2.628 16 R HA 0.609 4.949 4.340 0.000 0.000 0.288 16 R C -1.576 174.525 176.300 -0.331 0.000 0.980 16 R CA -0.848 55.167 56.100 -0.142 0.000 0.891 16 R CB 1.304 31.499 30.300 -0.175 0.000 1.188 16 R HN 0.634 nan 8.270 nan 0.000 0.450 17 F N 2.648 122.606 119.950 0.014 0.000 2.385 17 F HA 0.370 4.897 4.527 -0.000 0.000 0.336 17 F C 0.801 176.575 175.800 -0.043 0.000 1.100 17 F CA -0.408 57.561 58.000 -0.052 0.000 1.116 17 F CB 1.194 40.175 39.000 -0.031 0.000 1.166 17 F HN 0.259 nan 8.300 nan 0.000 0.511 18 K N 1.763 122.216 120.400 0.087 0.000 2.518 18 K HA -0.095 4.225 4.320 0.000 0.000 0.276 18 K C 0.392 177.036 176.600 0.074 0.000 0.974 18 K CA 0.093 56.405 56.287 0.042 0.000 0.986 18 K CB 0.358 32.864 32.500 0.009 0.000 0.901 18 K HN 0.577 nan 8.250 nan 0.000 0.497 19 D N 2.094 122.521 120.400 0.045 0.000 2.182 19 D HA -0.191 4.449 4.640 0.000 0.000 0.201 19 D C 1.637 177.963 176.300 0.043 0.000 0.986 19 D CA 1.348 55.376 54.000 0.047 0.000 0.847 19 D CB 0.137 40.954 40.800 0.029 0.000 0.942 19 D HN 0.637 nan 8.370 nan 0.000 0.467 20 E N 0.492 120.712 120.200 0.034 0.000 2.481 20 E HA -0.098 4.252 4.350 0.000 0.000 0.195 20 E C 0.501 177.119 176.600 0.031 0.000 1.047 20 E CA 0.085 56.501 56.400 0.027 0.000 0.867 20 E CB 0.096 29.807 29.700 0.018 0.000 0.858 20 E HN 0.165 nan 8.360 nan 0.000 0.513 21 I N 3.959 124.555 120.570 0.043 0.000 2.533 21 I HA 0.010 4.180 4.170 0.000 0.000 0.284 21 I C 1.004 177.129 176.117 0.012 0.000 1.109 21 I CA 0.036 61.359 61.300 0.037 0.000 1.412 21 I CB 0.486 38.524 38.000 0.063 0.000 1.396 21 I HN -0.008 nan 8.210 nan 0.000 0.543 22 T N 3.804 118.360 114.554 0.005 0.000 2.882 22 T HA 0.220 4.570 4.350 0.000 0.000 0.287 22 T C 1.342 176.025 174.700 -0.029 0.000 1.014 22 T CA -0.587 61.511 62.100 -0.003 0.000 1.049 22 T CB 1.604 70.473 68.868 0.002 0.000 1.001 22 T HN 0.619 nan 8.240 nan 0.000 0.525 23 R N 0.682 121.174 120.500 -0.014 0.000 2.113 23 R HA -0.191 4.149 4.340 0.000 0.000 0.244 23 R C 2.139 178.426 176.300 -0.022 0.000 1.142 23 R CA 2.186 58.279 56.100 -0.013 0.000 0.953 23 R CB -0.477 29.835 30.300 0.020 0.000 0.860 23 R HN 0.900 nan 8.270 nan 0.000 0.438 24 E N 0.189 120.381 120.200 -0.013 0.000 2.058 24 E HA -0.244 4.106 4.350 0.000 0.000 0.194 24 E C 2.144 178.721 176.600 -0.039 0.000 0.997 24 E CA 1.613 58.002 56.400 -0.019 0.000 0.801 24 E CB -0.028 29.662 29.700 -0.016 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.450 25 Q N 0.064 119.845 119.800 -0.033 0.000 2.050 25 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 25 Q C 2.342 178.352 176.000 0.016 0.000 0.980 25 Q CA 1.261 57.053 55.803 -0.018 0.000 0.840 25 Q CB -0.121 28.650 28.738 0.055 0.000 0.898 25 Q HN 0.344 nan 8.270 nan 0.000 0.424 26 I N 0.988 121.514 120.570 -0.072 0.000 2.179 26 I HA -0.280 3.890 4.170 0.000 0.000 0.242 26 I C 1.651 177.726 176.117 -0.070 0.000 1.088 26 I CA 1.067 62.246 61.300 -0.202 0.000 1.357 26 I CB -0.298 37.383 38.000 -0.531 0.000 1.051 26 I HN 0.149 nan 8.210 nan 0.000 0.409 27 D N 0.949 121.318 120.400 -0.051 0.000 2.104 27 D HA -0.185 4.455 4.640 0.000 0.000 0.194 27 D C 1.890 178.178 176.300 -0.020 0.000 0.994 27 D CA 1.507 55.499 54.000 -0.014 0.000 0.830 27 D CB -0.594 40.214 40.800 0.014 0.000 0.959 27 D HN 0.395 nan 8.370 nan 0.000 0.452 28 N N -0.813 117.853 118.700 -0.057 0.000 2.104 28 N HA -0.162 4.578 4.740 0.000 0.000 0.190 28 N C 1.801 177.242 175.510 -0.114 0.000 1.024 28 N CA 0.772 53.753 53.050 -0.115 0.000 0.853 28 N CB -0.206 38.155 38.487 -0.210 0.000 1.008 28 N HN 0.259 nan 8.380 nan 0.000 0.424 29 Y N 0.892 121.219 120.300 0.045 0.000 2.274 29 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 29 Y C 2.047 177.983 175.900 0.060 0.000 1.145 29 Y CA 0.608 58.782 58.100 0.124 0.000 1.203 29 Y CB -0.033 38.589 38.460 0.269 0.000 0.984 29 Y HN 0.091 nan 8.280 nan 0.000 0.533 30 I N -0.139 120.507 120.570 0.126 0.000 2.315 30 I HA -0.311 3.859 4.170 0.000 0.000 0.248 30 I C 1.731 177.825 176.117 -0.039 0.000 1.117 30 I CA 0.931 62.218 61.300 -0.020 0.000 1.404 30 I CB -0.363 37.486 38.000 -0.251 0.000 1.071 30 I HN 0.289 nan 8.210 nan 0.000 0.419 31 N N 1.031 119.722 118.700 -0.015 0.000 2.120 31 N HA -0.187 4.553 4.740 0.000 0.000 0.188 31 N C 1.414 176.887 175.510 -0.061 0.000 1.024 31 N CA 1.435 54.476 53.050 -0.015 0.000 0.852 31 N CB -0.490 37.993 38.487 -0.008 0.000 1.003 31 N HN 0.309 nan 8.380 nan 0.000 0.424 32 D N -0.214 120.160 120.400 -0.044 0.000 2.144 32 D HA -0.146 4.494 4.640 0.000 0.000 0.199 32 D C 1.771 177.853 176.300 -0.364 0.000 0.984 32 D CA 0.647 54.604 54.000 -0.072 0.000 0.834 32 D CB -0.396 40.499 40.800 0.159 0.000 0.955 32 D HN 0.437 nan 8.370 nan 0.000 0.465 33 Y N 1.140 121.005 120.300 -0.725 0.000 2.133 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 33 Y C 2.398 177.694 175.900 -1.007 0.000 1.134 33 Y CA 1.217 58.567 58.100 -1.251 0.000 1.133 33 Y CB 0.104 37.952 38.460 -1.019 0.000 0.987 33 Y HN -0.063 nan 8.280 nan 0.000 0.502 34 T N 0.321 114.559 114.554 -0.526 0.000 2.759 34 T HA -0.257 4.093 4.350 0.000 0.000 0.269 34 T C 1.413 175.935 174.700 -0.297 0.000 1.042 34 T CA 1.680 63.526 62.100 -0.423 0.000 1.140 34 T CB -0.558 68.319 68.868 0.014 0.000 0.864 34 T HN 0.360 nan 8.240 nan 0.000 0.455 35 N N 0.860 119.424 118.700 -0.227 0.000 2.289 35 N HA -0.013 4.727 4.740 0.000 0.000 0.184 35 N C 1.611 177.020 175.510 -0.169 0.000 1.016 35 N CA 0.681 53.639 53.050 -0.153 0.000 0.872 35 N CB -0.502 37.916 38.487 -0.116 0.000 0.973 35 N HN 0.377 nan 8.380 nan 0.000 0.433 36 L N -0.367 120.704 121.223 -0.253 0.000 2.187 36 L HA -0.172 4.168 4.340 0.000 0.000 0.213 36 L C 2.068 178.879 176.870 -0.098 0.000 1.100 36 L CA 0.420 55.159 54.840 -0.168 0.000 0.765 36 L CB -0.494 41.467 42.059 -0.164 0.000 0.904 36 L HN 0.293 nan 8.230 nan 0.000 0.437 37 L N 0.473 121.606 121.223 -0.150 0.000 2.042 37 L HA -0.270 4.070 4.340 0.000 0.000 0.210 37 L C 2.033 178.877 176.870 -0.043 0.000 1.076 37 L CA 2.066 56.854 54.840 -0.087 0.000 0.749 37 L CB -0.542 41.468 42.059 -0.082 0.000 0.893 37 L HN 0.218 nan 8.230 nan 0.000 0.432 38 D N -1.389 118.984 120.400 -0.046 0.000 2.183 38 D HA -0.142 4.498 4.640 0.000 0.000 0.203 38 D C 2.062 178.351 176.300 -0.017 0.000 0.969 38 D CA 1.060 55.044 54.000 -0.026 0.000 0.842 38 D CB 0.037 40.821 40.800 -0.028 0.000 0.957 38 D HN 0.415 nan 8.370 nan 0.000 0.484 39 L N -0.330 120.880 121.223 -0.022 0.000 2.446 39 L HA 0.215 4.555 4.340 0.000 0.000 0.219 39 L C 0.396 177.273 176.870 0.012 0.000 1.116 39 L CA 0.232 55.065 54.840 -0.012 0.000 0.844 39 L CB 0.352 42.395 42.059 -0.027 0.000 0.970 39 L HN -0.009 nan 8.230 nan 0.000 0.457 40 I N 1.198 121.790 120.570 0.038 0.000 2.464 40 I HA 0.183 4.353 4.170 0.000 0.000 0.277 40 I C -1.547 174.625 176.117 0.091 0.000 1.040 40 I CA -1.509 59.847 61.300 0.093 0.000 1.153 40 I CB 1.726 39.849 38.000 0.205 0.000 1.274 40 I HN -0.191 nan 8.210 nan 0.000 0.469 41 P HA -0.152 nan 4.420 nan 0.000 0.222 41 P C 1.440 178.782 177.300 0.070 0.000 1.147 41 P CA 1.151 64.281 63.100 0.051 0.000 0.790 41 P CB 0.128 31.852 31.700 0.040 0.000 0.780 42 S N -1.963 113.816 115.700 0.131 0.000 2.481 42 S HA -0.003 4.467 4.470 0.000 0.000 0.231 42 S C 1.064 175.767 174.600 0.172 0.000 0.996 42 S CA -0.016 58.295 58.200 0.185 0.000 0.942 42 S CB -0.911 62.436 63.200 0.246 0.000 0.768 42 S HN 0.081 nan 8.310 nan 0.000 0.520 43 M N 1.832 121.466 119.600 0.056 0.000 2.188 43 M HA 0.225 4.705 4.480 0.000 0.000 0.354 43 M C 0.376 176.530 176.300 -0.244 0.000 1.342 43 M CA -0.291 54.817 55.300 -0.321 0.000 1.117 43 M CB 0.750 33.195 32.600 -0.258 0.000 1.670 43 M HN -0.041 nan 8.290 nan 0.000 0.466 44 K N 1.762 121.965 120.400 -0.329 0.000 2.276 44 K HA 0.183 4.503 4.320 0.000 0.000 0.198 44 K C 0.240 176.754 176.600 -0.144 0.000 1.052 44 K CA 0.503 56.685 56.287 -0.175 0.000 0.984 44 K CB 0.257 32.675 32.500 -0.136 0.000 0.836 44 K HN 0.788 nan 8.250 nan 0.000 0.490 45 S N -0.998 114.591 115.700 -0.186 0.000 2.588 45 S HA 0.643 5.113 4.470 0.000 0.000 0.269 45 S C -1.420 173.167 174.600 -0.020 0.000 1.157 45 S CA -1.016 57.133 58.200 -0.086 0.000 0.824 45 S CB 1.450 64.602 63.200 -0.081 0.000 1.126 45 S HN 0.067 nan 8.310 nan 0.000 0.464 46 F N 1.554 121.427 119.950 -0.128 0.000 2.573 46 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 46 F C -1.407 174.385 175.800 -0.013 0.000 1.148 46 F CA -0.310 57.629 58.000 -0.102 0.000 0.940 46 F CB 1.501 40.431 39.000 -0.117 0.000 1.214 46 F HN 0.795 nan 8.300 nan 0.000 0.448 47 N N 5.732 124.054 118.700 -0.630 0.000 2.329 47 N HA 0.433 5.173 4.740 0.000 0.000 0.282 47 N C -1.964 173.226 175.510 -0.534 0.000 1.198 47 N CA -0.398 52.374 53.050 -0.463 0.000 0.790 47 N CB 2.907 41.232 38.487 -0.270 0.000 1.579 47 N HN 0.775 nan 8.380 nan 0.000 0.475 48 W N -0.108 120.906 121.300 -0.476 0.000 3.074 48 W HA 0.744 5.404 4.660 -0.000 0.000 0.332 48 W C -1.276 175.088 176.519 -0.259 0.000 1.253 48 W CA -0.881 56.220 57.345 -0.406 0.000 1.180 48 W CB 0.878 30.162 29.460 -0.293 0.000 1.445 48 W HN 0.627 nan 8.180 nan 0.000 0.573 49 G N 0.643 109.284 108.800 -0.265 0.000 2.550 49 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 49 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 49 G C -1.371 173.436 174.900 -0.156 0.000 1.402 49 G CA -0.251 44.593 45.100 -0.425 0.000 0.784 49 G HN 0.829 nan 8.290 nan 0.000 0.482 50 T N -1.940 112.493 114.554 -0.201 0.000 2.932 50 T HA 0.558 4.908 4.350 0.000 0.000 0.289 50 T C -0.474 174.141 174.700 -0.142 0.000 1.039 50 T CA -0.466 61.502 62.100 -0.221 0.000 1.024 50 T CB 1.949 70.667 68.868 -0.251 0.000 1.090 50 T HN 0.636 nan 8.240 nan 0.000 0.496 51 D N 0.868 121.205 120.400 -0.106 0.000 2.520 51 D HA -0.042 4.598 4.640 0.000 0.000 0.243 51 D C 0.914 177.183 176.300 -0.051 0.000 1.160 51 D CA -0.007 53.962 54.000 -0.052 0.000 0.877 51 D CB 0.131 40.923 40.800 -0.012 0.000 1.150 51 D HN 0.568 nan 8.370 nan 0.000 0.494 52 L N 3.528 124.721 121.223 -0.050 0.000 2.465 52 L HA 0.106 4.446 4.340 0.000 0.000 0.224 52 L C 1.945 178.799 176.870 -0.028 0.000 1.145 52 L CA 0.565 55.377 54.840 -0.045 0.000 0.834 52 L CB -0.487 41.541 42.059 -0.050 0.000 0.944 52 L HN 0.846 nan 8.230 nan 0.000 0.451 53 G N -0.241 108.549 108.800 -0.018 0.000 2.160 53 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 53 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 53 G C 0.629 175.524 174.900 -0.008 0.000 1.022 53 G CA 0.513 45.608 45.100 -0.008 0.000 0.741 53 G HN 0.357 nan 8.290 nan 0.000 0.508 54 M N -0.399 119.194 119.600 -0.012 0.000 2.382 54 M HA 0.242 4.722 4.480 0.000 0.000 0.247 54 M C 0.754 177.049 176.300 -0.007 0.000 1.104 54 M CA 0.396 55.690 55.300 -0.011 0.000 1.030 54 M CB 0.312 32.903 32.600 -0.016 0.000 1.424 54 M HN 0.170 nan 8.290 nan 0.000 0.486 55 E N 0.561 120.758 120.200 -0.004 0.000 2.232 55 E HA 0.252 4.602 4.350 0.000 0.000 0.265 55 E C -0.449 176.152 176.600 0.003 0.000 1.001 55 E CA -0.352 56.047 56.400 -0.001 0.000 0.870 55 E CB 1.360 31.061 29.700 0.001 0.000 1.175 55 E HN -0.100 nan 8.360 nan 0.000 0.407 56 S N 0.343 116.045 115.700 0.004 0.000 2.642 56 S HA -0.041 4.429 4.470 0.000 0.000 0.308 56 S C 1.259 175.865 174.600 0.010 0.000 1.255 56 S CA 0.399 58.602 58.200 0.006 0.000 1.057 56 S CB 0.298 63.501 63.200 0.006 0.000 0.785 56 S HN 0.573 nan 8.310 nan 0.000 0.500 57 A N 4.585 127.411 122.820 0.010 0.000 1.986 57 A HA -0.150 4.170 4.320 0.000 0.000 0.220 57 A C 2.102 179.697 177.584 0.018 0.000 1.171 57 A CA 1.751 53.796 52.037 0.013 0.000 0.640 57 A CB -0.501 18.506 19.000 0.011 0.000 0.811 57 A HN 0.971 nan 8.150 nan 0.000 0.451 58 E N 0.627 120.837 120.200 0.017 0.000 2.285 58 E HA -0.077 4.273 4.350 0.000 0.000 0.194 58 E C 1.732 178.351 176.600 0.032 0.000 0.997 58 E CA 0.769 57.182 56.400 0.021 0.000 0.845 58 E CB -0.635 29.075 29.700 0.017 0.000 0.782 58 E HN 0.632 nan 8.360 nan 0.000 0.491 59 L N 1.545 122.785 121.223 0.029 0.000 2.201 59 L HA -0.136 4.204 4.340 0.000 0.000 0.212 59 L C 2.160 179.061 176.870 0.053 0.000 1.105 59 L CA 1.732 56.591 54.840 0.033 0.000 0.775 59 L CB -0.724 41.347 42.059 0.020 0.000 0.913 59 L HN 0.281 nan 8.230 nan 0.000 0.440 60 N N -0.849 117.890 118.700 0.065 0.000 2.515 60 N HA -0.129 4.611 4.740 0.000 0.000 0.185 60 N C 0.256 175.886 175.510 0.200 0.000 1.109 60 N CA -0.153 52.964 53.050 0.112 0.000 0.903 60 N CB 0.107 38.652 38.487 0.097 0.000 0.969 60 N HN -0.025 nan 8.380 nan 0.000 0.450 61 R N -0.543 120.038 120.500 0.135 0.000 3.525 61 R HA -0.172 4.168 4.340 0.000 0.000 0.276 61 R C 1.103 177.421 176.300 0.030 0.000 1.116 61 R CA 0.892 57.068 56.100 0.127 0.000 0.745 61 R CB -2.628 27.803 30.300 0.219 0.000 1.185 61 R HN 0.737 nan 8.270 nan 0.000 0.454 62 G N -1.786 107.015 108.800 0.001 0.000 2.234 62 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 62 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 62 G C 0.075 174.899 174.900 -0.127 0.000 0.987 62 G CA 0.488 45.528 45.100 -0.100 0.000 0.625 62 G HN 0.413 nan 8.290 nan 0.000 0.532 63 Y N 1.481 121.802 120.300 0.036 0.000 2.377 63 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 63 Y C 2.068 178.010 175.900 0.070 0.000 1.108 63 Y CA 0.776 58.908 58.100 0.054 0.000 1.308 63 Y CB 1.231 39.721 38.460 0.050 0.000 1.216 63 Y HN 0.209 nan 8.280 nan 0.000 0.518 64 T N -2.019 112.693 114.554 0.265 0.000 3.034 64 T HA 0.150 4.500 4.350 0.000 0.000 0.248 64 T C 0.214 174.941 174.700 0.044 0.000 1.040 64 T CA 0.250 62.461 62.100 0.186 0.000 1.107 64 T CB 0.044 69.091 68.868 0.299 0.000 0.932 64 T HN 0.549 nan 8.240 nan 0.000 0.474 65 H N 0.706 119.893 119.070 0.195 0.000 2.572 65 H HA 0.738 5.294 4.556 -0.000 0.000 0.359 65 H C -1.052 174.237 175.328 -0.064 0.000 1.134 65 H CA -0.865 55.227 56.048 0.072 0.000 1.187 65 H CB 2.143 32.022 29.762 0.196 0.000 1.597 65 H HN 0.409 nan 8.280 nan 0.000 0.524 66 A N 3.169 125.882 122.820 -0.178 0.000 2.356 66 A HA 0.633 4.953 4.320 0.000 0.000 0.310 66 A C -1.467 175.911 177.584 -0.343 0.000 1.075 66 A CA -0.588 51.364 52.037 -0.143 0.000 0.746 66 A CB 0.621 19.576 19.000 -0.075 0.000 1.221 66 A HN 0.505 nan 8.150 nan 0.000 0.443 67 F N 0.974 121.036 119.950 0.187 0.000 2.507 67 F HA 0.423 4.950 4.527 -0.000 0.000 0.328 67 F C 0.338 176.124 175.800 -0.023 0.000 1.136 67 F CA -0.157 57.886 58.000 0.072 0.000 0.930 67 F CB 2.273 41.437 39.000 0.273 0.000 1.166 67 F HN 0.567 nan 8.300 nan 0.000 0.436 68 E N 2.199 122.368 120.200 -0.052 0.000 2.129 68 E HA 0.449 4.799 4.350 0.000 0.000 0.268 68 E C -1.043 175.537 176.600 -0.032 0.000 0.900 68 E CA -0.624 55.750 56.400 -0.042 0.000 0.755 68 E CB 1.889 31.530 29.700 -0.098 0.000 1.117 68 E HN 0.420 nan 8.360 nan 0.000 0.410 69 S N 1.850 117.604 115.700 0.090 0.000 2.454 69 S HA 0.410 4.880 4.470 0.000 0.000 0.306 69 S C -0.295 174.174 174.600 -0.218 0.000 1.100 69 S CA -0.656 57.536 58.200 -0.014 0.000 1.087 69 S CB 1.696 64.924 63.200 0.047 0.000 1.019 69 S HN 0.324 nan 8.310 nan 0.000 0.480 70 T N 3.634 117.920 114.554 -0.446 0.000 2.823 70 T HA 0.693 5.043 4.350 0.000 0.000 0.279 70 T C -0.866 173.366 174.700 -0.779 0.000 0.998 70 T CA -0.231 61.635 62.100 -0.389 0.000 0.994 70 T CB 0.299 69.035 68.868 -0.221 0.000 0.960 70 T HN 0.377 nan 8.240 nan 0.000 0.448 71 F N 0.199 120.080 119.950 -0.115 0.000 2.640 71 F HA 0.433 4.960 4.527 0.000 0.000 0.324 71 F C 1.374 177.141 175.800 -0.054 0.000 1.077 71 F CA -1.056 56.887 58.000 -0.094 0.000 0.965 71 F CB 1.548 40.470 39.000 -0.130 0.000 1.351 71 F HN 0.536 nan 8.300 nan 0.000 0.487 72 E N 0.087 120.388 120.200 0.168 0.000 2.479 72 E HA 0.162 4.512 4.350 0.000 0.000 0.193 72 E C -0.416 176.268 176.600 0.140 0.000 1.049 72 E CA 0.236 56.706 56.400 0.117 0.000 0.870 72 E CB 0.471 30.222 29.700 0.085 0.000 0.944 72 E HN 0.529 nan 8.360 nan 0.000 0.492 73 S N -1.385 114.395 115.700 0.132 0.000 2.611 73 S HA 0.232 4.702 4.470 0.000 0.000 0.270 73 S C 0.065 174.658 174.600 -0.011 0.000 1.131 73 S CA -0.939 57.328 58.200 0.111 0.000 0.826 73 S CB 1.401 64.660 63.200 0.099 0.000 1.095 73 S HN -0.099 nan 8.310 nan 0.000 0.461 74 K N 1.066 121.445 120.400 -0.034 0.000 2.057 74 K HA -0.090 4.230 4.320 0.000 0.000 0.207 74 K C 2.402 178.940 176.600 -0.103 0.000 1.049 74 K CA 1.812 58.025 56.287 -0.124 0.000 0.931 74 K CB -0.404 32.057 32.500 -0.065 0.000 0.714 74 K HN 0.755 nan 8.250 nan 0.000 0.440 75 S N 0.261 115.940 115.700 -0.036 0.000 2.399 75 S HA -0.098 4.372 4.470 0.000 0.000 0.231 75 S C 2.220 176.787 174.600 -0.054 0.000 1.022 75 S CA 1.140 59.320 58.200 -0.034 0.000 0.983 75 S CB -0.669 62.532 63.200 0.002 0.000 0.803 75 S HN 0.366 nan 8.310 nan 0.000 0.480 76 G N 1.942 110.721 108.800 -0.036 0.000 2.421 76 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 76 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 76 G C 1.378 176.124 174.900 -0.256 0.000 1.171 76 G CA 0.975 46.076 45.100 0.001 0.000 0.775 76 G HN 0.496 nan 8.290 nan 0.000 0.543 77 L N 0.434 121.299 121.223 -0.596 0.000 2.046 77 L HA -0.035 4.305 4.340 0.000 0.000 0.208 77 L C 2.706 179.293 176.870 -0.472 0.000 1.077 77 L CA 2.427 56.629 54.840 -1.063 0.000 0.747 77 L CB -0.762 40.784 42.059 -0.855 0.000 0.896 77 L HN 0.281 nan 8.230 nan 0.000 0.432 78 Q N 0.153 119.796 119.800 -0.262 0.000 2.096 78 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 78 Q C 2.105 178.048 176.000 -0.095 0.000 0.982 78 Q CA 2.164 57.882 55.803 -0.143 0.000 0.850 78 Q CB -0.188 28.495 28.738 -0.093 0.000 0.901 78 Q HN 0.683 nan 8.270 nan 0.000 0.422 79 E N -1.367 118.790 120.200 -0.072 0.000 2.110 79 E HA -0.210 4.140 4.350 0.000 0.000 0.193 79 E C 1.684 178.285 176.600 0.002 0.000 0.988 79 E CA 1.128 57.516 56.400 -0.021 0.000 0.804 79 E CB -0.301 29.408 29.700 0.016 0.000 0.745 79 E HN 0.501 nan 8.360 nan 0.000 0.458 80 Y N 1.292 121.507 120.300 -0.142 0.000 2.145 80 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 80 Y C 1.875 177.701 175.900 -0.124 0.000 1.145 80 Y CA 1.398 59.435 58.100 -0.105 0.000 1.148 80 Y CB -0.109 38.257 38.460 -0.157 0.000 0.981 80 Y HN -0.059 nan 8.280 nan 0.000 0.507 81 L N -0.043 121.123 121.223 -0.095 0.000 2.141 81 L HA -0.188 4.152 4.340 0.000 0.000 0.209 81 L C 1.275 178.059 176.870 -0.143 0.000 1.094 81 L CA 1.329 56.082 54.840 -0.145 0.000 0.763 81 L CB -0.412 41.600 42.059 -0.079 0.000 0.908 81 L HN 0.208 nan 8.230 nan 0.000 0.437 82 D N -0.566 119.769 120.400 -0.108 0.000 2.340 82 D HA 0.013 4.653 4.640 0.000 0.000 0.220 82 D C 0.982 177.230 176.300 -0.087 0.000 1.039 82 D CA 0.207 54.158 54.000 -0.082 0.000 0.866 82 D CB 0.120 40.887 40.800 -0.055 0.000 0.913 82 D HN 0.250 nan 8.370 nan 0.000 0.523 83 S N -0.321 115.304 115.700 -0.125 0.000 2.580 83 S HA 0.452 4.922 4.470 0.000 0.000 0.274 83 S C 1.447 175.992 174.600 -0.093 0.000 1.329 83 S CA -0.308 57.831 58.200 -0.101 0.000 1.036 83 S CB 2.147 65.277 63.200 -0.116 0.000 0.919 83 S HN 0.059 nan 8.310 nan 0.000 0.515 84 A N 2.723 125.508 122.820 -0.060 0.000 1.933 84 A HA 0.159 4.479 4.320 0.000 0.000 0.218 84 A C 2.353 179.909 177.584 -0.047 0.000 1.175 84 A CA 1.604 53.614 52.037 -0.046 0.000 0.628 84 A CB -1.546 17.436 19.000 -0.030 0.000 0.814 84 A HN 1.323 nan 8.150 nan 0.000 0.444 85 A N -0.399 122.388 122.820 -0.054 0.000 1.877 85 A HA -0.039 4.281 4.320 0.000 0.000 0.216 85 A C 2.132 179.682 177.584 -0.057 0.000 1.186 85 A CA 1.717 53.725 52.037 -0.047 0.000 0.620 85 A CB -0.644 18.326 19.000 -0.051 0.000 0.822 85 A HN 0.700 nan 8.150 nan 0.000 0.443 86 L N -0.189 120.949 121.223 -0.141 0.000 2.046 86 L HA -0.078 4.262 4.340 0.000 0.000 0.208 86 L C 2.660 179.497 176.870 -0.055 0.000 1.077 86 L CA 2.229 56.970 54.840 -0.166 0.000 0.747 86 L CB -0.743 41.049 42.059 -0.445 0.000 0.896 86 L HN 0.345 nan 8.230 nan 0.000 0.432 87 A N -0.493 122.284 122.820 -0.071 0.000 1.902 87 A HA -0.119 4.201 4.320 0.000 0.000 0.217 87 A C 2.457 180.027 177.584 -0.024 0.000 1.181 87 A CA 1.848 53.856 52.037 -0.049 0.000 0.623 87 A CB -1.186 17.784 19.000 -0.050 0.000 0.818 87 A HN 0.585 nan 8.150 nan 0.000 0.443 88 A N -1.221 121.599 122.820 -0.000 0.000 1.902 88 A HA -0.051 4.269 4.320 0.000 0.000 0.217 88 A C 2.091 179.712 177.584 0.062 0.000 1.181 88 A CA 1.519 53.569 52.037 0.023 0.000 0.623 88 A CB -0.709 18.307 19.000 0.027 0.000 0.818 88 A HN 0.700 nan 8.150 nan 0.000 0.443 89 F N 0.841 120.748 119.950 -0.073 0.000 2.075 89 F HA -0.068 4.459 4.527 0.000 0.000 0.297 89 F C 2.552 178.309 175.800 -0.071 0.000 1.113 89 F CA 1.538 59.486 58.000 -0.087 0.000 1.218 89 F CB -0.263 38.620 39.000 -0.196 0.000 0.984 89 F HN 0.255 nan 8.300 nan 0.000 0.472 90 A N -0.095 122.582 122.820 -0.238 0.000 1.978 90 A HA -0.279 4.041 4.320 0.000 0.000 0.220 90 A C 2.136 179.579 177.584 -0.236 0.000 1.170 90 A CA 1.920 53.788 52.037 -0.282 0.000 0.636 90 A CB -1.080 17.852 19.000 -0.114 0.000 0.810 90 A HN 0.638 nan 8.150 nan 0.000 0.448 91 E N -0.836 119.275 120.200 -0.148 0.000 2.085 91 E HA -0.153 4.197 4.350 0.000 0.000 0.194 91 E C 1.944 178.474 176.600 -0.117 0.000 0.994 91 E CA 1.237 57.576 56.400 -0.102 0.000 0.801 91 E CB -0.315 29.354 29.700 -0.050 0.000 0.743 91 E HN 0.549 nan 8.360 nan 0.000 0.453 92 G N -0.629 108.100 108.800 -0.118 0.000 2.545 92 G HA2 -0.144 3.816 3.960 0.000 0.000 0.212 92 G HA3 -0.144 3.816 3.960 0.000 0.000 0.212 92 G C 1.248 175.908 174.900 -0.400 0.000 1.144 92 G CA -0.071 44.989 45.100 -0.067 0.000 0.813 92 G HN 0.322 nan 8.290 nan 0.000 0.531 93 F N 0.920 120.338 119.950 -0.887 0.000 2.187 93 F HA 0.198 4.725 4.527 0.000 0.000 0.295 93 F C 2.373 177.769 175.800 -0.672 0.000 1.091 93 F CA 0.607 57.886 58.000 -1.201 0.000 1.308 93 F CB 0.126 38.185 39.000 -1.568 0.000 1.030 93 F HN -0.037 nan 8.300 nan 0.000 0.487 94 L N 0.598 121.538 121.223 -0.472 0.000 2.083 94 L HA -0.143 4.197 4.340 0.000 0.000 0.209 94 L C -0.791 175.865 176.870 -0.357 0.000 1.083 94 L CA 0.994 55.585 54.840 -0.415 0.000 0.752 94 L CB -2.041 39.878 42.059 -0.234 0.000 0.899 94 L HN 0.125 nan 8.230 nan 0.000 0.433 95 P HA -0.121 nan 4.420 nan 0.000 0.231 95 P C 1.379 178.558 177.300 -0.203 0.000 1.158 95 P CA 1.181 64.159 63.100 -0.203 0.000 0.763 95 P CB -0.205 31.412 31.700 -0.138 0.000 0.805 96 T N -4.252 110.125 114.554 -0.294 0.000 3.100 96 T HA 0.126 4.476 4.350 0.000 0.000 0.253 96 T C 0.547 175.141 174.700 -0.176 0.000 1.118 96 T CA 0.091 62.085 62.100 -0.177 0.000 1.058 96 T CB -0.579 68.210 68.868 -0.131 0.000 0.953 96 T HN -0.037 nan 8.240 nan 0.000 0.515 97 L N 2.273 123.296 121.223 -0.333 0.000 2.307 97 L HA 0.469 4.809 4.340 0.000 0.000 0.282 97 L C 1.529 178.265 176.870 -0.223 0.000 1.051 97 L CA -0.636 53.978 54.840 -0.378 0.000 0.804 97 L CB 1.687 43.453 42.059 -0.489 0.000 1.197 97 L HN 0.214 nan 8.230 nan 0.000 0.431 98 S N 1.406 116.990 115.700 -0.193 0.000 2.470 98 S HA 0.128 4.598 4.470 0.000 0.000 0.222 98 S C 0.499 175.004 174.600 -0.158 0.000 1.024 98 S CA -0.138 57.978 58.200 -0.140 0.000 0.931 98 S CB 0.282 63.422 63.200 -0.101 0.000 0.791 98 S HN 0.735 nan 8.310 nan 0.000 0.513 99 Q N 0.188 119.870 119.800 -0.197 0.000 2.359 99 Q HA 0.633 4.973 4.340 0.000 0.000 0.274 99 Q C -1.264 174.731 176.000 -0.009 0.000 1.074 99 Q CA -0.684 55.018 55.803 -0.168 0.000 0.810 99 Q CB 2.595 31.036 28.738 -0.495 0.000 1.342 99 Q HN 0.394 nan 8.270 nan 0.000 0.427 100 R N 2.118 122.704 120.500 0.143 0.000 2.548 100 R HA 0.678 5.018 4.340 0.000 0.000 0.280 100 R C -2.232 174.202 176.300 0.222 0.000 1.061 100 R CA -0.527 55.680 56.100 0.178 0.000 0.915 100 R CB 1.363 31.680 30.300 0.028 0.000 1.210 100 R HN 0.732 nan 8.270 nan 0.000 0.442 101 L N 4.766 126.074 121.223 0.142 0.000 2.438 101 L HA 0.641 4.981 4.340 0.000 0.000 0.270 101 L C -1.705 175.164 176.870 -0.002 0.000 0.972 101 L CA -0.845 53.998 54.840 0.005 0.000 0.831 101 L CB 2.262 44.169 42.059 -0.254 0.000 1.273 101 L HN 0.492 nan 8.230 nan 0.000 0.405 102 V N 6.174 126.106 119.914 0.029 0.000 2.448 102 V HA 0.555 4.675 4.120 0.000 0.000 0.295 102 V C -0.416 175.713 176.094 0.057 0.000 1.025 102 V CA -0.455 61.867 62.300 0.038 0.000 0.859 102 V CB 1.825 33.708 31.823 0.101 0.000 0.988 102 V HN 0.662 nan 8.190 nan 0.000 0.431 103 I N 3.263 123.881 120.570 0.079 0.000 2.619 103 I HA 0.576 4.746 4.170 0.000 0.000 0.292 103 I C -1.522 174.746 176.117 0.252 0.000 1.100 103 I CA -0.322 61.074 61.300 0.159 0.000 1.043 103 I CB 2.216 40.294 38.000 0.129 0.000 1.239 103 I HN 0.564 nan 8.210 nan 0.000 0.420 104 D N 7.327 127.863 120.400 0.227 0.000 2.350 104 D HA 0.548 5.188 4.640 0.000 0.000 0.245 104 D C -1.547 174.854 176.300 0.169 0.000 1.036 104 D CA 0.250 54.310 54.000 0.100 0.000 0.848 104 D CB 1.891 42.710 40.800 0.031 0.000 1.307 104 D HN 0.473 nan 8.370 nan 0.000 0.469 105 Y N -1.768 118.472 120.300 -0.100 0.000 2.624 105 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 105 Y C -1.001 174.751 175.900 -0.248 0.000 1.155 105 Y CA -1.535 56.476 58.100 -0.148 0.000 1.046 105 Y CB 0.573 38.999 38.460 -0.056 0.000 1.316 105 Y HN 0.115 nan 8.280 nan 0.000 0.457 106 F N 1.991 121.848 119.950 -0.154 0.000 2.506 106 F HA 0.296 4.823 4.527 -0.000 0.000 0.351 106 F C 0.482 176.103 175.800 -0.298 0.000 1.136 106 F CA -0.348 57.425 58.000 -0.379 0.000 1.298 106 F CB 0.704 39.200 39.000 -0.841 0.000 1.145 106 F HN 0.364 nan 8.300 nan 0.000 0.593 107 L N 4.993 126.237 121.223 0.034 0.000 2.387 107 L HA 0.161 4.501 4.340 0.000 0.000 0.267 107 L C -0.513 176.410 176.870 0.089 0.000 1.197 107 L CA -0.471 54.419 54.840 0.083 0.000 1.070 107 L CB -0.886 41.219 42.059 0.078 0.000 1.349 107 L HN 0.513 nan 8.230 nan 0.000 0.422 108 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 58.157 58.100 0.096 0.000 1.940 108 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758