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_V 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 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.872 68.868 0.006 0.000 0.612 4 R N 1.353 121.860 120.500 0.011 0.000 2.641 4 R HA 0.550 4.890 4.340 -0.000 0.000 0.269 4 R C -0.555 175.754 176.300 0.014 0.000 1.074 4 R CA -0.091 56.017 56.100 0.013 0.000 1.133 4 R CB 0.305 30.615 30.300 0.017 0.000 1.029 4 R HN 0.144 nan 8.270 nan 0.000 0.488 5 T N 4.455 119.017 114.554 0.014 0.000 2.893 5 T HA 0.238 4.588 4.350 -0.000 0.000 0.324 5 T C -1.945 172.768 174.700 0.022 0.000 1.082 5 T CA -1.351 60.759 62.100 0.017 0.000 0.983 5 T CB 1.019 69.896 68.868 0.014 0.000 1.005 5 T HN 0.449 nan 8.240 nan 0.000 0.475 6 P HA 0.273 nan 4.420 nan 0.000 0.269 6 P C -0.445 176.885 177.300 0.050 0.000 1.215 6 P CA -0.595 62.533 63.100 0.047 0.000 0.780 6 P CB 0.794 32.528 31.700 0.057 0.000 0.898 7 K N 2.265 122.699 120.400 0.058 0.000 2.267 7 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 7 K C -0.171 176.549 176.600 0.200 0.000 1.078 7 K CA -0.201 56.130 56.287 0.072 0.000 0.903 7 K CB -0.409 32.041 32.500 -0.084 0.000 1.111 7 K HN 0.371 nan 8.250 nan 0.000 0.475 8 L N 3.470 124.781 121.223 0.146 0.000 2.452 8 L HA 0.304 4.644 4.340 -0.000 0.000 0.267 8 L C -0.205 176.735 176.870 0.116 0.000 1.188 8 L CA -0.876 54.032 54.840 0.114 0.000 0.821 8 L CB 1.003 43.084 42.059 0.037 0.000 1.102 8 L HN 0.271 nan 8.230 nan 0.000 0.470 9 V N 1.960 121.889 119.914 0.026 0.000 2.417 9 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 9 V C -0.122 175.912 176.094 -0.099 0.000 1.024 9 V CA -0.696 61.523 62.300 -0.135 0.000 0.861 9 V CB 1.732 33.443 31.823 -0.187 0.000 0.985 9 V HN 0.570 nan 8.190 nan 0.000 0.436 10 K N 3.587 123.797 120.400 -0.317 0.000 2.206 10 K HA 0.377 4.697 4.320 -0.000 0.000 0.264 10 K C -0.561 175.862 176.600 -0.295 0.000 0.967 10 K CA -0.319 55.744 56.287 -0.375 0.000 0.844 10 K CB 0.660 32.711 32.500 -0.749 0.000 1.099 10 K HN 0.791 nan 8.250 nan 0.000 0.441 11 H N 3.275 122.284 119.070 -0.102 0.000 2.581 11 H HA 0.361 4.917 4.556 -0.000 0.000 0.308 11 H C -1.046 174.333 175.328 0.086 0.000 1.040 11 H CA -0.470 55.593 56.048 0.025 0.000 1.231 11 H CB 0.891 30.756 29.762 0.171 0.000 1.396 11 H HN 0.564 nan 8.280 nan 0.000 0.467 12 T N 6.827 121.329 114.554 -0.086 0.000 2.772 12 T HA 0.199 4.549 4.350 -0.000 0.000 0.288 12 T C -0.480 174.187 174.700 -0.056 0.000 0.994 12 T CA -0.625 61.478 62.100 0.005 0.000 0.951 12 T CB 0.889 69.852 68.868 0.159 0.000 0.933 12 T HN 0.417 nan 8.240 nan 0.000 0.447 13 L N 5.597 126.857 121.223 0.061 0.000 2.296 13 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 13 L C -1.344 175.705 176.870 0.299 0.000 1.023 13 L CA -0.480 54.469 54.840 0.181 0.000 0.812 13 L CB 0.605 42.883 42.059 0.365 0.000 1.223 13 L HN 0.567 nan 8.230 nan 0.000 0.421 14 L N 4.738 126.049 121.223 0.146 0.000 2.329 14 L HA 0.737 5.077 4.340 -0.000 0.000 0.279 14 L C 0.015 177.070 176.870 0.309 0.000 1.014 14 L CA -0.547 54.366 54.840 0.121 0.000 0.814 14 L CB 1.997 43.866 42.059 -0.316 0.000 1.257 14 L HN 0.770 nan 8.230 nan 0.000 0.424 15 T N -0.014 114.802 114.554 0.437 0.000 2.906 15 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 15 T C -0.720 174.077 174.700 0.162 0.000 1.075 15 T CA -0.947 61.301 62.100 0.247 0.000 1.005 15 T CB 2.673 71.489 68.868 -0.087 0.000 1.136 15 T HN 0.618 nan 8.240 nan 0.000 0.498 16 R N 1.034 121.458 120.500 -0.127 0.000 2.621 16 R HA 0.610 4.950 4.340 -0.000 0.000 0.292 16 R C -1.478 174.618 176.300 -0.339 0.000 0.969 16 R CA -0.872 55.136 56.100 -0.154 0.000 0.887 16 R CB 1.270 31.467 30.300 -0.173 0.000 1.180 16 R HN 0.637 nan 8.270 nan 0.000 0.450 17 F N 2.727 122.683 119.950 0.010 0.000 2.394 17 F HA 0.347 4.874 4.527 -0.000 0.000 0.340 17 F C 0.856 176.631 175.800 -0.041 0.000 1.105 17 F CA -0.353 57.617 58.000 -0.050 0.000 1.124 17 F CB 1.107 40.092 39.000 -0.025 0.000 1.145 17 F HN 0.255 nan 8.300 nan 0.000 0.505 18 K N 1.927 122.382 120.400 0.091 0.000 2.559 18 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 18 K C 0.447 177.095 176.600 0.080 0.000 0.967 18 K CA 0.097 56.413 56.287 0.047 0.000 1.000 18 K CB 0.366 32.874 32.500 0.014 0.000 0.890 18 K HN 0.586 nan 8.250 nan 0.000 0.501 19 D N 2.124 122.553 120.400 0.049 0.000 2.149 19 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 19 D C 1.608 177.936 176.300 0.046 0.000 0.990 19 D CA 1.341 55.371 54.000 0.050 0.000 0.839 19 D CB 0.133 40.951 40.800 0.030 0.000 0.948 19 D HN 0.624 nan 8.370 nan 0.000 0.460 20 E N 0.483 120.704 120.200 0.036 0.000 2.482 20 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 20 E C 0.652 177.273 176.600 0.035 0.000 1.047 20 E CA 0.117 56.535 56.400 0.030 0.000 0.869 20 E CB 0.130 29.842 29.700 0.020 0.000 0.836 20 E HN 0.188 nan 8.360 nan 0.000 0.520 21 I N 3.717 124.317 120.570 0.050 0.000 2.529 21 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 21 I C 1.014 177.140 176.117 0.016 0.000 1.082 21 I CA -0.011 61.316 61.300 0.044 0.000 1.406 21 I CB 0.810 38.852 38.000 0.071 0.000 1.405 21 I HN -0.010 nan 8.210 nan 0.000 0.548 22 T N 3.717 118.275 114.554 0.006 0.000 2.882 22 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 22 T C 1.453 176.134 174.700 -0.031 0.000 1.014 22 T CA -0.743 61.355 62.100 -0.004 0.000 1.049 22 T CB 1.103 69.972 68.868 0.001 0.000 1.001 22 T HN 0.727 nan 8.240 nan 0.000 0.525 23 R N 1.334 121.826 120.500 -0.014 0.000 2.117 23 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 23 R C 1.847 178.136 176.300 -0.018 0.000 1.143 23 R CA 1.635 57.728 56.100 -0.011 0.000 0.968 23 R CB -0.626 29.689 30.300 0.024 0.000 0.863 23 R HN 0.786 nan 8.270 nan 0.000 0.444 24 E N 1.006 121.197 120.200 -0.014 0.000 2.058 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 24 E C 2.233 178.804 176.600 -0.049 0.000 0.997 24 E CA 1.658 58.045 56.400 -0.023 0.000 0.801 24 E CB -0.033 29.654 29.700 -0.021 0.000 0.746 24 E HN 0.538 nan 8.360 nan 0.000 0.450 25 Q N 0.108 119.880 119.800 -0.046 0.000 2.061 25 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 25 Q C 2.312 178.311 176.000 -0.001 0.000 0.984 25 Q CA 1.301 57.074 55.803 -0.050 0.000 0.846 25 Q CB -0.108 28.659 28.738 0.049 0.000 0.902 25 Q HN 0.328 nan 8.270 nan 0.000 0.421 26 I N 0.809 121.343 120.570 -0.059 0.000 2.252 26 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 26 I C 1.584 177.682 176.117 -0.031 0.000 1.102 26 I CA 0.964 62.169 61.300 -0.159 0.000 1.385 26 I CB -0.210 37.476 38.000 -0.523 0.000 1.064 26 I HN 0.132 nan 8.210 nan 0.000 0.414 27 D N 0.770 121.152 120.400 -0.029 0.000 2.117 27 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 27 D C 1.899 178.195 176.300 -0.007 0.000 0.987 27 D CA 1.327 55.329 54.000 0.002 0.000 0.829 27 D CB -0.465 40.349 40.800 0.022 0.000 0.961 27 D HN 0.413 nan 8.370 nan 0.000 0.460 28 N N -0.836 117.833 118.700 -0.052 0.000 2.106 28 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 28 N C 1.778 177.243 175.510 -0.075 0.000 1.029 28 N CA 0.568 53.557 53.050 -0.102 0.000 0.848 28 N CB -0.111 38.248 38.487 -0.212 0.000 1.007 28 N HN 0.234 nan 8.380 nan 0.000 0.423 29 Y N 1.275 121.603 120.300 0.048 0.000 2.224 29 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 29 Y C 2.174 178.104 175.900 0.050 0.000 1.146 29 Y CA 0.625 58.796 58.100 0.118 0.000 1.182 29 Y CB -0.081 38.526 38.460 0.245 0.000 0.983 29 Y HN 0.070 nan 8.280 nan 0.000 0.524 30 I N -0.042 120.613 120.570 0.140 0.000 2.286 30 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 30 I C 1.799 177.906 176.117 -0.017 0.000 1.115 30 I CA 1.004 62.300 61.300 -0.006 0.000 1.392 30 I CB -0.407 37.441 38.000 -0.254 0.000 1.065 30 I HN 0.309 nan 8.210 nan 0.000 0.418 31 N N 1.029 119.732 118.700 0.004 0.000 2.104 31 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 31 N C 1.427 176.914 175.510 -0.039 0.000 1.024 31 N CA 1.472 54.524 53.050 0.004 0.000 0.853 31 N CB -0.480 38.013 38.487 0.009 0.000 1.008 31 N HN 0.326 nan 8.380 nan 0.000 0.424 32 D N -0.150 120.239 120.400 -0.019 0.000 2.144 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 32 D C 1.776 177.870 176.300 -0.343 0.000 0.984 32 D CA 0.658 54.625 54.000 -0.055 0.000 0.834 32 D CB -0.437 40.465 40.800 0.169 0.000 0.955 32 D HN 0.438 nan 8.370 nan 0.000 0.465 33 Y N 1.150 121.034 120.300 -0.694 0.000 2.145 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 33 Y C 2.351 177.659 175.900 -0.988 0.000 1.145 33 Y CA 1.217 58.598 58.100 -1.197 0.000 1.148 33 Y CB 0.155 38.051 38.460 -0.939 0.000 0.981 33 Y HN -0.052 nan 8.280 nan 0.000 0.507 34 T N 0.178 114.444 114.554 -0.481 0.000 2.788 34 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 34 T C 1.427 175.951 174.700 -0.294 0.000 1.044 34 T CA 1.563 63.423 62.100 -0.401 0.000 1.139 34 T CB -0.524 68.376 68.868 0.053 0.000 0.867 34 T HN 0.340 nan 8.240 nan 0.000 0.454 35 N N 0.949 119.520 118.700 -0.216 0.000 2.348 35 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 35 N C 1.622 177.030 175.510 -0.169 0.000 1.019 35 N CA 0.662 53.624 53.050 -0.148 0.000 0.880 35 N CB -0.516 37.908 38.487 -0.106 0.000 0.965 35 N HN 0.372 nan 8.380 nan 0.000 0.437 36 L N -0.400 120.666 121.223 -0.261 0.000 2.127 36 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 36 L C 2.116 178.918 176.870 -0.114 0.000 1.089 36 L CA 0.560 55.290 54.840 -0.183 0.000 0.757 36 L CB -0.564 41.376 42.059 -0.198 0.000 0.899 36 L HN 0.292 nan 8.230 nan 0.000 0.434 37 L N 0.579 121.695 121.223 -0.179 0.000 2.043 37 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 37 L C 2.062 178.899 176.870 -0.054 0.000 1.075 37 L CA 2.139 56.914 54.840 -0.108 0.000 0.752 37 L CB -0.582 41.419 42.059 -0.097 0.000 0.891 37 L HN 0.227 nan 8.230 nan 0.000 0.432 38 D N -1.170 119.199 120.400 -0.053 0.000 2.144 38 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 38 D C 2.089 178.377 176.300 -0.020 0.000 0.984 38 D CA 1.345 55.327 54.000 -0.030 0.000 0.834 38 D CB -0.038 40.744 40.800 -0.029 0.000 0.955 38 D HN 0.432 nan 8.370 nan 0.000 0.465 39 L N -0.373 120.835 121.223 -0.025 0.000 2.418 39 L HA 0.178 4.518 4.340 -0.000 0.000 0.218 39 L C 0.429 177.308 176.870 0.015 0.000 1.125 39 L CA 0.251 55.085 54.840 -0.011 0.000 0.835 39 L CB 0.229 42.274 42.059 -0.024 0.000 0.953 39 L HN -0.002 nan 8.230 nan 0.000 0.454 40 I N 0.690 121.283 120.570 0.039 0.000 2.464 40 I HA 0.186 4.356 4.170 -0.000 0.000 0.277 40 I C -1.653 174.516 176.117 0.087 0.000 1.040 40 I CA -1.579 59.778 61.300 0.095 0.000 1.153 40 I CB 1.767 39.895 38.000 0.212 0.000 1.274 40 I HN -0.204 nan 8.210 nan 0.000 0.469 41 P HA -0.137 nan 4.420 nan 0.000 0.222 41 P C 1.465 178.805 177.300 0.067 0.000 1.147 41 P CA 1.005 64.134 63.100 0.048 0.000 0.790 41 P CB 0.129 31.852 31.700 0.039 0.000 0.780 42 S N -2.101 113.674 115.700 0.125 0.000 2.515 42 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 42 S C 0.964 175.673 174.600 0.181 0.000 0.987 42 S CA 0.081 58.390 58.200 0.181 0.000 0.936 42 S CB -0.941 62.400 63.200 0.234 0.000 0.766 42 S HN 0.096 nan 8.310 nan 0.000 0.528 43 M N 1.790 121.424 119.600 0.056 0.000 2.162 43 M HA 0.255 4.735 4.480 -0.000 0.000 0.356 43 M C 0.457 176.607 176.300 -0.250 0.000 1.303 43 M CA -0.336 54.779 55.300 -0.309 0.000 1.116 43 M CB 0.779 33.226 32.600 -0.255 0.000 1.632 43 M HN -0.061 nan 8.290 nan 0.000 0.469 44 K N 1.828 122.020 120.400 -0.347 0.000 2.276 44 K HA 0.190 4.509 4.320 -0.000 0.000 0.198 44 K C 0.314 176.820 176.600 -0.155 0.000 1.052 44 K CA 0.555 56.730 56.287 -0.188 0.000 0.984 44 K CB 0.363 32.770 32.500 -0.154 0.000 0.836 44 K HN 0.802 nan 8.250 nan 0.000 0.490 45 S N -0.900 114.678 115.700 -0.203 0.000 2.625 45 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 45 S C -1.431 173.150 174.600 -0.032 0.000 1.161 45 S CA -0.958 57.183 58.200 -0.098 0.000 0.820 45 S CB 1.610 64.758 63.200 -0.087 0.000 1.137 45 S HN 0.078 nan 8.310 nan 0.000 0.470 46 F N 1.455 121.323 119.950 -0.137 0.000 2.585 46 F HA 0.646 5.173 4.527 -0.000 0.000 0.319 46 F C -1.436 174.355 175.800 -0.015 0.000 1.165 46 F CA -0.307 57.630 58.000 -0.106 0.000 0.949 46 F CB 1.489 40.413 39.000 -0.126 0.000 1.218 46 F HN 0.774 nan 8.300 nan 0.000 0.453 47 N N 5.876 124.215 118.700 -0.600 0.000 2.284 47 N HA 0.439 5.179 4.740 -0.000 0.000 0.289 47 N C -1.872 173.322 175.510 -0.526 0.000 1.179 47 N CA -0.383 52.389 53.050 -0.463 0.000 0.774 47 N CB 2.828 41.151 38.487 -0.273 0.000 1.548 47 N HN 0.757 nan 8.380 nan 0.000 0.473 48 W N -0.030 120.977 121.300 -0.487 0.000 3.075 48 W HA 0.777 5.437 4.660 -0.000 0.000 0.334 48 W C -1.082 175.276 176.519 -0.268 0.000 1.243 48 W CA -0.909 56.189 57.345 -0.412 0.000 1.170 48 W CB 0.856 30.124 29.460 -0.320 0.000 1.452 48 W HN 0.622 nan 8.180 nan 0.000 0.572 49 G N 0.520 109.141 108.800 -0.300 0.000 2.489 49 G HA2 0.584 4.544 3.960 -0.000 0.000 0.305 49 G HA3 0.584 4.544 3.960 -0.000 0.000 0.305 49 G C -1.459 173.337 174.900 -0.173 0.000 1.311 49 G CA -0.196 44.625 45.100 -0.466 0.000 0.813 49 G HN 0.862 nan 8.290 nan 0.000 0.480 50 T N -1.912 112.511 114.554 -0.220 0.000 2.908 50 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 50 T C -0.592 174.022 174.700 -0.143 0.000 1.034 50 T CA -0.430 61.533 62.100 -0.229 0.000 1.010 50 T CB 1.988 70.698 68.868 -0.264 0.000 1.068 50 T HN 0.642 nan 8.240 nan 0.000 0.481 51 D N 1.175 121.515 120.400 -0.100 0.000 2.793 51 D HA -0.083 4.557 4.640 -0.000 0.000 0.230 51 D C 0.912 177.183 176.300 -0.049 0.000 1.139 51 D CA 0.173 54.144 54.000 -0.048 0.000 0.838 51 D CB 0.110 40.905 40.800 -0.008 0.000 1.149 51 D HN 0.583 nan 8.370 nan 0.000 0.526 52 L N 3.490 124.684 121.223 -0.048 0.000 2.465 52 L HA 0.097 4.437 4.340 -0.000 0.000 0.224 52 L C 2.019 178.873 176.870 -0.027 0.000 1.145 52 L CA 0.535 55.348 54.840 -0.045 0.000 0.834 52 L CB -0.465 41.564 42.059 -0.050 0.000 0.944 52 L HN 0.823 nan 8.230 nan 0.000 0.451 53 G N -0.184 108.606 108.800 -0.017 0.000 2.160 53 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.251 53 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.251 53 G C 0.679 175.574 174.900 -0.008 0.000 1.008 53 G CA 0.573 45.669 45.100 -0.007 0.000 0.724 53 G HN 0.368 nan 8.290 nan 0.000 0.514 54 M N -0.441 119.152 119.600 -0.011 0.000 2.441 54 M HA 0.233 4.713 4.480 -0.000 0.000 0.244 54 M C 0.762 177.058 176.300 -0.007 0.000 1.122 54 M CA 0.453 55.746 55.300 -0.011 0.000 1.041 54 M CB 0.263 32.853 32.600 -0.016 0.000 1.438 54 M HN 0.137 nan 8.290 nan 0.000 0.484 55 E N 0.606 120.804 120.200 -0.004 0.000 2.232 55 E HA 0.254 4.604 4.350 -0.000 0.000 0.265 55 E C -0.464 176.138 176.600 0.003 0.000 1.001 55 E CA -0.282 56.118 56.400 -0.000 0.000 0.870 55 E CB 1.393 31.094 29.700 0.002 0.000 1.175 55 E HN -0.078 nan 8.360 nan 0.000 0.407 56 S N 0.228 115.931 115.700 0.004 0.000 2.561 56 S HA -0.004 4.466 4.470 -0.000 0.000 0.294 56 S C 1.194 175.800 174.600 0.010 0.000 1.294 56 S CA 0.399 58.602 58.200 0.006 0.000 1.055 56 S CB 0.451 63.654 63.200 0.006 0.000 0.819 56 S HN 0.561 nan 8.310 nan 0.000 0.503 57 A N 3.984 126.810 122.820 0.011 0.000 2.019 57 A HA -0.097 4.222 4.320 -0.000 0.000 0.219 57 A C 1.723 179.318 177.584 0.018 0.000 1.164 57 A CA 1.763 53.808 52.037 0.014 0.000 0.644 57 A CB -0.629 18.378 19.000 0.012 0.000 0.805 57 A HN 0.976 nan 8.150 nan 0.000 0.449 58 E N 0.294 120.505 120.200 0.017 0.000 2.285 58 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 58 E C 1.537 178.156 176.600 0.032 0.000 0.997 58 E CA 0.611 57.023 56.400 0.021 0.000 0.845 58 E CB -0.532 29.178 29.700 0.016 0.000 0.782 58 E HN 0.571 nan 8.360 nan 0.000 0.491 59 L N 1.374 122.615 121.223 0.030 0.000 2.201 59 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 59 L C 1.853 178.755 176.870 0.054 0.000 1.105 59 L CA 1.665 56.525 54.840 0.033 0.000 0.775 59 L CB -0.799 41.272 42.059 0.020 0.000 0.913 59 L HN 0.357 nan 8.230 nan 0.000 0.440 60 N N -0.815 117.925 118.700 0.067 0.000 2.515 60 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 60 N C 0.225 175.852 175.510 0.195 0.000 1.109 60 N CA -0.147 52.971 53.050 0.114 0.000 0.903 60 N CB 0.092 38.640 38.487 0.102 0.000 0.969 60 N HN -0.024 nan 8.380 nan 0.000 0.450 61 R N -0.465 120.112 120.500 0.129 0.000 3.416 61 R HA -0.175 4.165 4.340 -0.000 0.000 0.263 61 R C 1.106 177.416 176.300 0.016 0.000 1.053 61 R CA 0.898 57.068 56.100 0.117 0.000 0.705 61 R CB -2.617 27.807 30.300 0.206 0.000 1.124 61 R HN 0.742 nan 8.270 nan 0.000 0.444 62 G N -1.875 106.915 108.800 -0.015 0.000 2.225 62 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.254 62 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.254 62 G C 0.018 174.835 174.900 -0.138 0.000 0.988 62 G CA 0.451 45.479 45.100 -0.120 0.000 0.625 62 G HN 0.395 nan 8.290 nan 0.000 0.527 63 Y N 1.589 121.912 120.300 0.038 0.000 2.335 63 Y HA 0.418 4.968 4.550 0.000 0.000 0.331 63 Y C 2.036 177.982 175.900 0.075 0.000 1.094 63 Y CA 0.748 58.882 58.100 0.056 0.000 1.253 63 Y CB 1.404 39.894 38.460 0.050 0.000 1.203 63 Y HN 0.200 nan 8.280 nan 0.000 0.508 64 T N -1.924 112.793 114.554 0.271 0.000 3.023 64 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 64 T C 0.195 174.948 174.700 0.088 0.000 1.050 64 T CA 0.293 62.516 62.100 0.206 0.000 1.088 64 T CB 0.074 69.132 68.868 0.317 0.000 0.946 64 T HN 0.546 nan 8.240 nan 0.000 0.480 65 H N 0.470 119.651 119.070 0.185 0.000 2.717 65 H HA 0.722 5.278 4.556 -0.000 0.000 0.366 65 H C -1.183 174.115 175.328 -0.050 0.000 1.132 65 H CA -0.862 55.234 56.048 0.081 0.000 1.180 65 H CB 2.257 32.144 29.762 0.209 0.000 1.678 65 H HN 0.392 nan 8.280 nan 0.000 0.537 66 A N 3.116 125.846 122.820 -0.150 0.000 2.371 66 A HA 0.676 4.996 4.320 -0.000 0.000 0.311 66 A C -1.553 175.828 177.584 -0.338 0.000 1.068 66 A CA -0.573 51.383 52.037 -0.135 0.000 0.744 66 A CB 0.819 19.780 19.000 -0.065 0.000 1.239 66 A HN 0.500 nan 8.150 nan 0.000 0.435 67 F N 0.928 120.997 119.950 0.198 0.000 2.539 67 F HA 0.406 4.933 4.527 -0.000 0.000 0.328 67 F C 0.226 176.036 175.800 0.017 0.000 1.148 67 F CA -0.108 57.957 58.000 0.108 0.000 0.940 67 F CB 2.317 41.512 39.000 0.324 0.000 1.194 67 F HN 0.577 nan 8.300 nan 0.000 0.438 68 E N 2.294 122.480 120.200 -0.023 0.000 2.155 68 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 68 E C -1.083 175.509 176.600 -0.012 0.000 0.886 68 E CA -0.633 55.756 56.400 -0.019 0.000 0.752 68 E CB 1.990 31.637 29.700 -0.088 0.000 1.133 68 E HN 0.399 nan 8.360 nan 0.000 0.414 69 S N 1.835 117.604 115.700 0.116 0.000 2.478 69 S HA 0.414 4.884 4.470 -0.000 0.000 0.312 69 S C -0.337 174.126 174.600 -0.228 0.000 1.094 69 S CA -0.662 57.544 58.200 0.009 0.000 1.081 69 S CB 1.730 64.985 63.200 0.091 0.000 1.007 69 S HN 0.317 nan 8.310 nan 0.000 0.475 70 T N 3.662 117.927 114.554 -0.482 0.000 2.824 70 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 70 T C -0.827 173.355 174.700 -0.862 0.000 0.995 70 T CA -0.237 61.596 62.100 -0.445 0.000 1.009 70 T CB 0.281 69.005 68.868 -0.239 0.000 0.955 70 T HN 0.370 nan 8.240 nan 0.000 0.452 71 F N 0.319 120.199 119.950 -0.117 0.000 2.611 71 F HA 0.434 4.961 4.527 -0.000 0.000 0.324 71 F C 1.462 177.229 175.800 -0.055 0.000 1.061 71 F CA -1.044 56.897 58.000 -0.098 0.000 0.954 71 F CB 1.566 40.487 39.000 -0.133 0.000 1.301 71 F HN 0.550 nan 8.300 nan 0.000 0.482 72 E N 0.022 120.315 120.200 0.155 0.000 2.474 72 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 72 E C -0.291 176.391 176.600 0.138 0.000 1.041 72 E CA 0.312 56.779 56.400 0.110 0.000 0.874 72 E CB 0.432 30.181 29.700 0.080 0.000 0.914 72 E HN 0.551 nan 8.360 nan 0.000 0.498 73 S N -1.491 114.289 115.700 0.134 0.000 2.615 73 S HA 0.261 4.731 4.470 -0.000 0.000 0.268 73 S C 0.120 174.721 174.600 0.001 0.000 1.146 73 S CA -0.961 57.309 58.200 0.117 0.000 0.818 73 S CB 1.425 64.686 63.200 0.102 0.000 1.111 73 S HN -0.114 nan 8.310 nan 0.000 0.465 74 K N 1.112 121.496 120.400 -0.026 0.000 2.057 74 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 74 K C 2.403 178.948 176.600 -0.092 0.000 1.049 74 K CA 1.854 58.074 56.287 -0.112 0.000 0.931 74 K CB -0.455 32.005 32.500 -0.067 0.000 0.714 74 K HN 0.742 nan 8.250 nan 0.000 0.440 75 S N 0.473 116.155 115.700 -0.030 0.000 2.399 75 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 75 S C 2.240 176.809 174.600 -0.052 0.000 1.022 75 S CA 1.120 59.301 58.200 -0.031 0.000 0.983 75 S CB -0.780 62.422 63.200 0.003 0.000 0.803 75 S HN 0.387 nan 8.310 nan 0.000 0.480 76 G N 1.957 110.737 108.800 -0.034 0.000 2.421 76 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 76 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 76 G C 1.362 176.105 174.900 -0.263 0.000 1.171 76 G CA 0.953 46.050 45.100 -0.005 0.000 0.775 76 G HN 0.480 nan 8.290 nan 0.000 0.543 77 L N 0.396 121.274 121.223 -0.576 0.000 2.042 77 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 77 L C 2.753 179.348 176.870 -0.458 0.000 1.076 77 L CA 2.487 56.720 54.840 -1.011 0.000 0.749 77 L CB -0.695 40.902 42.059 -0.770 0.000 0.893 77 L HN 0.292 nan 8.230 nan 0.000 0.432 78 Q N -0.049 119.600 119.800 -0.251 0.000 2.124 78 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 78 Q C 2.238 178.178 176.000 -0.100 0.000 0.977 78 Q CA 2.093 57.812 55.803 -0.141 0.000 0.850 78 Q CB -0.295 28.388 28.738 -0.092 0.000 0.901 78 Q HN 0.684 nan 8.270 nan 0.000 0.429 79 E N -1.377 118.776 120.200 -0.080 0.000 2.085 79 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 79 E C 1.775 178.372 176.600 -0.004 0.000 0.994 79 E CA 1.239 57.622 56.400 -0.028 0.000 0.801 79 E CB -0.311 29.392 29.700 0.005 0.000 0.743 79 E HN 0.576 nan 8.360 nan 0.000 0.453 80 Y N 1.011 121.210 120.300 -0.168 0.000 2.145 80 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 80 Y C 1.915 177.729 175.900 -0.143 0.000 1.145 80 Y CA 1.685 59.703 58.100 -0.136 0.000 1.148 80 Y CB -0.232 38.099 38.460 -0.216 0.000 0.981 80 Y HN 0.017 nan 8.280 nan 0.000 0.507 81 L N -0.036 121.095 121.223 -0.154 0.000 2.131 81 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 81 L C 1.364 178.132 176.870 -0.170 0.000 1.092 81 L CA 1.383 56.100 54.840 -0.205 0.000 0.759 81 L CB -0.437 41.557 42.059 -0.107 0.000 0.903 81 L HN 0.211 nan 8.230 nan 0.000 0.435 82 D N -0.593 119.734 120.400 -0.122 0.000 2.340 82 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 82 D C 1.063 177.310 176.300 -0.089 0.000 1.039 82 D CA 0.232 54.179 54.000 -0.088 0.000 0.866 82 D CB 0.103 40.867 40.800 -0.059 0.000 0.913 82 D HN 0.237 nan 8.370 nan 0.000 0.523 83 S N -0.208 115.419 115.700 -0.122 0.000 2.564 83 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 83 S C 1.445 175.991 174.600 -0.090 0.000 1.333 83 S CA -0.246 57.898 58.200 -0.094 0.000 1.048 83 S CB 2.075 65.218 63.200 -0.096 0.000 0.900 83 S HN 0.070 nan 8.310 nan 0.000 0.505 84 A N 3.250 126.037 122.820 -0.056 0.000 1.972 84 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 84 A C 2.364 179.924 177.584 -0.040 0.000 1.169 84 A CA 1.613 53.624 52.037 -0.042 0.000 0.635 84 A CB -1.521 17.463 19.000 -0.026 0.000 0.810 84 A HN 1.351 nan 8.150 nan 0.000 0.446 85 A N -0.317 122.477 122.820 -0.044 0.000 1.877 85 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 85 A C 2.127 179.689 177.584 -0.037 0.000 1.186 85 A CA 1.726 53.743 52.037 -0.033 0.000 0.620 85 A CB -0.680 18.299 19.000 -0.035 0.000 0.822 85 A HN 0.712 nan 8.150 nan 0.000 0.443 86 L N -0.105 121.047 121.223 -0.119 0.000 2.012 86 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 86 L C 2.675 179.517 176.870 -0.046 0.000 1.073 86 L CA 2.314 57.061 54.840 -0.155 0.000 0.748 86 L CB -0.893 40.891 42.059 -0.458 0.000 0.891 86 L HN 0.361 nan 8.230 nan 0.000 0.431 87 A N -0.386 122.392 122.820 -0.070 0.000 1.883 87 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 87 A C 2.471 180.043 177.584 -0.021 0.000 1.186 87 A CA 2.218 54.226 52.037 -0.048 0.000 0.624 87 A CB -1.333 17.636 19.000 -0.051 0.000 0.822 87 A HN 0.609 nan 8.150 nan 0.000 0.444 88 A N -1.327 121.494 122.820 0.002 0.000 1.902 88 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 88 A C 2.111 179.724 177.584 0.049 0.000 1.181 88 A CA 1.617 53.666 52.037 0.019 0.000 0.623 88 A CB -0.728 18.288 19.000 0.027 0.000 0.818 88 A HN 0.769 nan 8.150 nan 0.000 0.443 89 F N 0.851 120.759 119.950 -0.070 0.000 2.113 89 F HA -0.032 4.495 4.527 0.000 0.000 0.297 89 F C 2.471 178.236 175.800 -0.057 0.000 1.103 89 F CA 1.453 59.405 58.000 -0.079 0.000 1.248 89 F CB -0.242 38.654 39.000 -0.173 0.000 0.999 89 F HN 0.243 nan 8.300 nan 0.000 0.475 90 A N -0.043 122.653 122.820 -0.206 0.000 1.972 90 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 90 A C 2.162 179.604 177.584 -0.236 0.000 1.169 90 A CA 1.720 53.597 52.037 -0.266 0.000 0.635 90 A CB -1.025 17.924 19.000 -0.085 0.000 0.810 90 A HN 0.610 nan 8.150 nan 0.000 0.446 91 E N -0.760 119.349 120.200 -0.152 0.000 2.097 91 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 91 E C 1.927 178.453 176.600 -0.123 0.000 1.000 91 E CA 1.252 57.586 56.400 -0.109 0.000 0.804 91 E CB -0.287 29.377 29.700 -0.059 0.000 0.740 91 E HN 0.568 nan 8.360 nan 0.000 0.454 92 G N -0.661 108.059 108.800 -0.133 0.000 2.545 92 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.212 92 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.212 92 G C 1.233 175.954 174.900 -0.300 0.000 1.144 92 G CA -0.086 44.974 45.100 -0.065 0.000 0.813 92 G HN 0.307 nan 8.290 nan 0.000 0.531 93 F N 0.550 120.029 119.950 -0.784 0.000 2.149 93 F HA 0.101 4.628 4.527 0.000 0.000 0.294 93 F C 2.308 177.722 175.800 -0.642 0.000 1.095 93 F CA 0.371 57.713 58.000 -1.097 0.000 1.276 93 F CB 0.158 38.239 39.000 -1.531 0.000 1.023 93 F HN -0.015 nan 8.300 nan 0.000 0.480 94 L N 1.094 122.018 121.223 -0.498 0.000 2.079 94 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 94 L C -0.778 175.867 176.870 -0.375 0.000 1.081 94 L CA 1.961 56.540 54.840 -0.435 0.000 0.752 94 L CB -2.267 39.650 42.059 -0.238 0.000 0.896 94 L HN 0.058 nan 8.230 nan 0.000 0.433 95 P HA -0.092 nan 4.420 nan 0.000 0.225 95 P C 1.419 178.592 177.300 -0.212 0.000 1.148 95 P CA 1.289 64.265 63.100 -0.206 0.000 0.779 95 P CB -0.229 31.385 31.700 -0.143 0.000 0.780 96 T N -3.984 110.383 114.554 -0.312 0.000 3.088 96 T HA 0.071 4.421 4.350 -0.000 0.000 0.259 96 T C 0.627 175.217 174.700 -0.184 0.000 1.122 96 T CA 0.213 62.197 62.100 -0.194 0.000 1.095 96 T CB -0.712 68.056 68.868 -0.166 0.000 0.930 96 T HN -0.029 nan 8.240 nan 0.000 0.508 97 L N 2.612 123.623 121.223 -0.352 0.000 2.276 97 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 97 L C 1.543 178.277 176.870 -0.227 0.000 1.061 97 L CA -0.626 53.982 54.840 -0.386 0.000 0.807 97 L CB 1.425 43.191 42.059 -0.489 0.000 1.177 97 L HN 0.227 nan 8.230 nan 0.000 0.429 98 S N 1.465 117.052 115.700 -0.189 0.000 2.478 98 S HA 0.080 4.550 4.470 -0.000 0.000 0.222 98 S C 0.517 175.023 174.600 -0.157 0.000 1.008 98 S CA -0.075 58.041 58.200 -0.139 0.000 0.928 98 S CB 0.161 63.300 63.200 -0.102 0.000 0.781 98 S HN 0.732 nan 8.310 nan 0.000 0.518 99 Q N 0.207 119.889 119.800 -0.197 0.000 2.359 99 Q HA 0.638 4.978 4.340 -0.000 0.000 0.274 99 Q C -1.209 174.784 176.000 -0.013 0.000 1.074 99 Q CA -0.669 55.033 55.803 -0.167 0.000 0.810 99 Q CB 2.605 31.057 28.738 -0.477 0.000 1.342 99 Q HN 0.330 nan 8.270 nan 0.000 0.427 100 R N 2.146 122.723 120.500 0.128 0.000 2.522 100 R HA 0.626 4.966 4.340 -0.000 0.000 0.283 100 R C -2.220 174.201 176.300 0.203 0.000 1.074 100 R CA -0.472 55.726 56.100 0.163 0.000 0.925 100 R CB 1.347 31.658 30.300 0.018 0.000 1.205 100 R HN 0.744 nan 8.270 nan 0.000 0.436 101 L N 4.971 126.281 121.223 0.145 0.000 2.409 101 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 101 L C -1.659 175.210 176.870 -0.001 0.000 0.980 101 L CA -0.836 54.010 54.840 0.010 0.000 0.826 101 L CB 2.229 44.147 42.059 -0.234 0.000 1.268 101 L HN 0.462 nan 8.230 nan 0.000 0.407 102 V N 6.074 126.001 119.914 0.021 0.000 2.540 102 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 102 V C -0.534 175.584 176.094 0.040 0.000 1.035 102 V CA -0.499 61.811 62.300 0.017 0.000 0.873 102 V CB 1.940 33.804 31.823 0.068 0.000 0.992 102 V HN 0.664 nan 8.190 nan 0.000 0.428 103 I N 3.095 123.702 120.570 0.061 0.000 2.607 103 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 103 I C -1.601 174.660 176.117 0.241 0.000 1.129 103 I CA -0.276 61.110 61.300 0.144 0.000 1.042 103 I CB 2.167 40.237 38.000 0.116 0.000 1.242 103 I HN 0.582 nan 8.210 nan 0.000 0.421 104 D N 7.422 127.952 120.400 0.216 0.000 2.248 104 D HA 0.556 5.196 4.640 -0.000 0.000 0.246 104 D C -1.561 174.828 176.300 0.148 0.000 1.027 104 D CA 0.230 54.286 54.000 0.093 0.000 0.853 104 D CB 1.928 42.753 40.800 0.042 0.000 1.243 104 D HN 0.467 nan 8.370 nan 0.000 0.462 105 Y N -1.809 118.435 120.300 -0.094 0.000 2.592 105 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 105 Y C -0.988 174.770 175.900 -0.237 0.000 1.136 105 Y CA -1.534 56.483 58.100 -0.139 0.000 1.042 105 Y CB 0.431 38.865 38.460 -0.044 0.000 1.325 105 Y HN 0.110 nan 8.280 nan 0.000 0.457 106 F N 2.106 121.951 119.950 -0.174 0.000 2.506 106 F HA 0.265 4.792 4.527 -0.000 0.000 0.351 106 F C 0.520 176.135 175.800 -0.308 0.000 1.136 106 F CA -0.229 57.532 58.000 -0.399 0.000 1.298 106 F CB 0.613 39.085 39.000 -0.879 0.000 1.145 106 F HN 0.386 nan 8.300 nan 0.000 0.593 107 L N 4.613 125.848 121.223 0.020 0.000 2.389 107 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 107 L C -0.523 176.404 176.870 0.095 0.000 1.167 107 L CA -0.463 54.426 54.840 0.081 0.000 1.045 107 L CB -0.783 41.318 42.059 0.070 0.000 1.351 107 L HN 0.518 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.403 120.300 0.172 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 0.094 0.000 1.940 108 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758