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_R 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 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.007 0.000 0.612 4 R N 2.927 123.434 120.500 0.012 0.000 2.490 4 R HA 0.567 4.908 4.340 0.000 0.000 0.278 4 R C -0.336 175.973 176.300 0.016 0.000 1.069 4 R CA 0.142 56.251 56.100 0.015 0.000 1.080 4 R CB 0.470 30.782 30.300 0.018 0.000 1.030 4 R HN 0.513 nan 8.270 nan 0.000 0.491 5 T N 0.265 114.829 114.554 0.016 0.000 2.842 5 T HA 0.330 4.680 4.350 0.000 0.000 0.308 5 T C -1.744 172.970 174.700 0.025 0.000 1.041 5 T CA -1.737 60.374 62.100 0.019 0.000 0.964 5 T CB 1.139 70.017 68.868 0.016 0.000 0.972 5 T HN 0.401 nan 8.240 nan 0.000 0.460 6 P HA 0.337 nan 4.420 nan 0.000 0.272 6 P C -0.666 176.666 177.300 0.053 0.000 1.223 6 P CA -0.631 62.499 63.100 0.049 0.000 0.784 6 P CB 0.763 32.500 31.700 0.061 0.000 0.923 7 K N 1.836 122.273 120.400 0.062 0.000 2.262 7 K HA 0.324 4.644 4.320 0.000 0.000 0.282 7 K C -0.204 176.522 176.600 0.210 0.000 1.066 7 K CA -0.240 56.092 56.287 0.075 0.000 0.901 7 K CB -0.302 32.144 32.500 -0.091 0.000 1.089 7 K HN 0.380 nan 8.250 nan 0.000 0.476 8 L N 3.606 124.922 121.223 0.155 0.000 2.436 8 L HA 0.345 4.685 4.340 0.000 0.000 0.265 8 L C -0.248 176.695 176.870 0.121 0.000 1.168 8 L CA -0.985 53.926 54.840 0.119 0.000 0.815 8 L CB 1.163 43.249 42.059 0.045 0.000 1.109 8 L HN 0.276 nan 8.230 nan 0.000 0.462 9 V N 2.134 122.066 119.914 0.030 0.000 2.417 9 V HA 0.315 4.435 4.120 0.000 0.000 0.291 9 V C -0.096 175.946 176.094 -0.087 0.000 1.024 9 V CA -0.705 61.518 62.300 -0.128 0.000 0.861 9 V CB 1.701 33.410 31.823 -0.190 0.000 0.985 9 V HN 0.555 nan 8.190 nan 0.000 0.436 10 K N 3.686 123.906 120.400 -0.301 0.000 2.185 10 K HA 0.372 4.693 4.320 0.000 0.000 0.269 10 K C -0.565 175.844 176.600 -0.319 0.000 0.987 10 K CA -0.318 55.742 56.287 -0.379 0.000 0.865 10 K CB 0.598 32.658 32.500 -0.734 0.000 1.090 10 K HN 0.792 nan 8.250 nan 0.000 0.450 11 H N 3.205 122.201 119.070 -0.124 0.000 2.595 11 H HA 0.384 4.940 4.556 0.000 0.000 0.313 11 H C -1.079 174.279 175.328 0.051 0.000 1.023 11 H CA -0.426 55.618 56.048 -0.006 0.000 1.218 11 H CB 0.957 30.805 29.762 0.144 0.000 1.403 11 H HN 0.555 nan 8.280 nan 0.000 0.477 12 T N 6.702 121.140 114.554 -0.194 0.000 2.786 12 T HA 0.238 4.588 4.350 0.000 0.000 0.283 12 T C -0.626 174.011 174.700 -0.106 0.000 0.992 12 T CA -0.624 61.440 62.100 -0.061 0.000 0.954 12 T CB 0.966 69.895 68.868 0.102 0.000 0.934 12 T HN 0.424 nan 8.240 nan 0.000 0.440 13 L N 5.485 126.742 121.223 0.056 0.000 2.333 13 L HA 0.663 5.003 4.340 0.000 0.000 0.280 13 L C -1.441 175.609 176.870 0.300 0.000 1.004 13 L CA -0.549 54.408 54.840 0.195 0.000 0.820 13 L CB 0.792 43.109 42.059 0.430 0.000 1.247 13 L HN 0.572 nan 8.230 nan 0.000 0.416 14 L N 4.597 125.903 121.223 0.138 0.000 2.329 14 L HA 0.765 5.105 4.340 0.000 0.000 0.279 14 L C 0.010 177.056 176.870 0.293 0.000 1.014 14 L CA -0.540 54.358 54.840 0.096 0.000 0.814 14 L CB 1.979 43.824 42.059 -0.357 0.000 1.257 14 L HN 0.759 nan 8.230 nan 0.000 0.424 15 T N -0.132 114.676 114.554 0.423 0.000 2.906 15 T HA 0.622 4.972 4.350 0.000 0.000 0.295 15 T C -0.721 174.056 174.700 0.128 0.000 1.075 15 T CA -0.958 61.284 62.100 0.237 0.000 1.005 15 T CB 2.660 71.469 68.868 -0.098 0.000 1.136 15 T HN 0.618 nan 8.240 nan 0.000 0.498 16 R N 0.949 121.354 120.500 -0.159 0.000 2.621 16 R HA 0.625 4.965 4.340 0.000 0.000 0.292 16 R C -1.492 174.580 176.300 -0.380 0.000 0.969 16 R CA -0.884 55.100 56.100 -0.193 0.000 0.887 16 R CB 1.268 31.456 30.300 -0.186 0.000 1.180 16 R HN 0.639 nan 8.270 nan 0.000 0.450 17 F N 2.604 122.548 119.950 -0.011 0.000 2.385 17 F HA 0.363 4.890 4.527 0.000 0.000 0.336 17 F C 0.725 176.497 175.800 -0.048 0.000 1.100 17 F CA -0.493 57.469 58.000 -0.063 0.000 1.116 17 F CB 1.201 40.173 39.000 -0.047 0.000 1.166 17 F HN 0.240 nan 8.300 nan 0.000 0.511 18 K N 2.096 122.554 120.400 0.096 0.000 2.527 18 K HA -0.090 4.230 4.320 0.000 0.000 0.278 18 K C 0.397 177.042 176.600 0.076 0.000 0.981 18 K CA 0.065 56.381 56.287 0.047 0.000 1.009 18 K CB 0.376 32.884 32.500 0.014 0.000 0.895 18 K HN 0.575 nan 8.250 nan 0.000 0.493 19 D N 2.359 122.788 120.400 0.048 0.000 2.190 19 D HA -0.199 4.442 4.640 0.000 0.000 0.200 19 D C 1.636 177.962 176.300 0.044 0.000 0.992 19 D CA 1.372 55.401 54.000 0.049 0.000 0.854 19 D CB 0.144 40.962 40.800 0.030 0.000 0.936 19 D HN 0.646 nan 8.370 nan 0.000 0.462 20 E N 0.509 120.730 120.200 0.035 0.000 2.427 20 E HA -0.100 4.251 4.350 0.000 0.000 0.196 20 E C 0.649 177.267 176.600 0.030 0.000 1.028 20 E CA 0.109 56.525 56.400 0.027 0.000 0.864 20 E CB 0.100 29.811 29.700 0.018 0.000 0.813 20 E HN 0.176 nan 8.360 nan 0.000 0.514 21 I N 3.859 124.453 120.570 0.041 0.000 2.556 21 I HA 0.018 4.189 4.170 0.000 0.000 0.284 21 I C 0.989 177.109 176.117 0.005 0.000 1.114 21 I CA 0.025 61.344 61.300 0.031 0.000 1.418 21 I CB 0.588 38.619 38.000 0.051 0.000 1.394 21 I HN -0.013 nan 8.210 nan 0.000 0.552 22 T N 3.575 118.128 114.554 -0.003 0.000 2.899 22 T HA 0.259 4.609 4.350 0.000 0.000 0.284 22 T C 1.284 175.965 174.700 -0.032 0.000 1.004 22 T CA -0.663 61.433 62.100 -0.007 0.000 1.043 22 T CB 1.705 70.573 68.868 -0.001 0.000 1.013 22 T HN 0.637 nan 8.240 nan 0.000 0.518 23 R N 0.614 121.106 120.500 -0.012 0.000 2.119 23 R HA -0.187 4.153 4.340 0.000 0.000 0.246 23 R C 2.077 178.367 176.300 -0.016 0.000 1.146 23 R CA 2.087 58.182 56.100 -0.008 0.000 0.962 23 R CB -0.394 29.921 30.300 0.025 0.000 0.863 23 R HN 0.887 nan 8.270 nan 0.000 0.442 24 E N 0.158 120.351 120.200 -0.012 0.000 2.058 24 E HA -0.242 4.108 4.350 0.000 0.000 0.194 24 E C 2.173 178.748 176.600 -0.042 0.000 0.997 24 E CA 1.571 57.960 56.400 -0.019 0.000 0.801 24 E CB -0.038 29.651 29.700 -0.018 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.450 25 Q N 0.061 119.837 119.800 -0.040 0.000 2.084 25 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 25 Q C 2.304 178.309 176.000 0.008 0.000 0.978 25 Q CA 1.092 56.874 55.803 -0.035 0.000 0.844 25 Q CB -0.072 28.690 28.738 0.040 0.000 0.898 25 Q HN 0.332 nan 8.270 nan 0.000 0.426 26 I N 0.937 121.465 120.570 -0.071 0.000 2.226 26 I HA -0.270 3.900 4.170 0.000 0.000 0.245 26 I C 1.595 177.692 176.117 -0.034 0.000 1.100 26 I CA 1.020 62.213 61.300 -0.179 0.000 1.374 26 I CB -0.196 37.495 38.000 -0.515 0.000 1.057 26 I HN 0.133 nan 8.210 nan 0.000 0.413 27 D N 0.701 121.088 120.400 -0.022 0.000 2.144 27 D HA -0.146 4.494 4.640 0.000 0.000 0.199 27 D C 1.929 178.229 176.300 -0.000 0.000 0.984 27 D CA 1.033 55.042 54.000 0.015 0.000 0.834 27 D CB -0.422 40.399 40.800 0.034 0.000 0.955 27 D HN 0.287 nan 8.370 nan 0.000 0.465 28 N N -0.002 118.671 118.700 -0.044 0.000 2.106 28 N HA -0.139 4.601 4.740 0.000 0.000 0.188 28 N C 1.931 177.387 175.510 -0.090 0.000 1.029 28 N CA 0.713 53.699 53.050 -0.106 0.000 0.848 28 N CB -0.540 37.820 38.487 -0.211 0.000 1.007 28 N HN 0.381 nan 8.380 nan 0.000 0.423 29 Y N 1.266 121.599 120.300 0.054 0.000 2.224 29 Y HA -0.000 4.550 4.550 0.000 0.000 0.289 29 Y C 2.318 178.254 175.900 0.060 0.000 1.146 29 Y CA 0.493 58.670 58.100 0.128 0.000 1.182 29 Y CB -0.112 38.513 38.460 0.275 0.000 0.983 29 Y HN 0.007 nan 8.280 nan 0.000 0.524 30 I N -0.083 120.573 120.570 0.144 0.000 2.315 30 I HA -0.308 3.862 4.170 0.000 0.000 0.248 30 I C 1.703 177.792 176.117 -0.045 0.000 1.117 30 I CA 0.906 62.196 61.300 -0.017 0.000 1.404 30 I CB -0.367 37.498 38.000 -0.224 0.000 1.071 30 I HN 0.302 nan 8.210 nan 0.000 0.419 31 N N 0.997 119.691 118.700 -0.011 0.000 2.120 31 N HA -0.173 4.567 4.740 0.000 0.000 0.188 31 N C 1.403 176.875 175.510 -0.063 0.000 1.024 31 N CA 1.375 54.416 53.050 -0.015 0.000 0.852 31 N CB -0.456 38.030 38.487 -0.001 0.000 1.003 31 N HN 0.316 nan 8.380 nan 0.000 0.424 32 D N -0.161 120.217 120.400 -0.038 0.000 2.178 32 D HA -0.149 4.491 4.640 0.000 0.000 0.201 32 D C 1.730 177.818 176.300 -0.354 0.000 0.980 32 D CA 0.630 54.590 54.000 -0.067 0.000 0.842 32 D CB -0.342 40.559 40.800 0.168 0.000 0.948 32 D HN 0.445 nan 8.370 nan 0.000 0.472 33 Y N 1.196 121.067 120.300 -0.714 0.000 2.153 33 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 33 Y C 2.393 177.686 175.900 -1.012 0.000 1.127 33 Y CA 1.182 58.531 58.100 -1.252 0.000 1.131 33 Y CB 0.107 37.939 38.460 -1.047 0.000 0.995 33 Y HN -0.073 nan 8.280 nan 0.000 0.505 34 T N 0.483 114.704 114.554 -0.555 0.000 2.699 34 T HA -0.283 4.067 4.350 0.000 0.000 0.268 34 T C 1.437 175.941 174.700 -0.327 0.000 1.036 34 T CA 1.744 63.561 62.100 -0.473 0.000 1.147 34 T CB -0.631 68.216 68.868 -0.036 0.000 0.862 34 T HN 0.337 nan 8.240 nan 0.000 0.446 35 N N 0.846 119.405 118.700 -0.235 0.000 2.334 35 N HA -0.042 4.699 4.740 0.000 0.000 0.187 35 N C 1.567 176.972 175.510 -0.176 0.000 1.016 35 N CA 0.719 53.673 53.050 -0.160 0.000 0.879 35 N CB -0.515 37.900 38.487 -0.119 0.000 0.965 35 N HN 0.411 nan 8.380 nan 0.000 0.438 36 L N -0.308 120.756 121.223 -0.265 0.000 2.131 36 L HA -0.137 4.204 4.340 0.000 0.000 0.210 36 L C 2.235 179.047 176.870 -0.096 0.000 1.092 36 L CA 0.550 55.288 54.840 -0.170 0.000 0.759 36 L CB -0.440 41.526 42.059 -0.154 0.000 0.903 36 L HN 0.305 nan 8.230 nan 0.000 0.435 37 L N 0.168 121.297 121.223 -0.156 0.000 2.013 37 L HA -0.309 4.032 4.340 0.000 0.000 0.212 37 L C 2.270 179.112 176.870 -0.046 0.000 1.073 37 L CA 1.970 56.755 54.840 -0.091 0.000 0.753 37 L CB -0.308 41.703 42.059 -0.080 0.000 0.890 37 L HN 0.364 nan 8.230 nan 0.000 0.432 38 D N -0.412 119.957 120.400 -0.052 0.000 2.144 38 D HA -0.162 4.478 4.640 0.000 0.000 0.200 38 D C 2.161 178.450 176.300 -0.018 0.000 0.978 38 D CA 1.052 55.034 54.000 -0.030 0.000 0.833 38 D CB 0.038 40.820 40.800 -0.030 0.000 0.961 38 D HN 0.268 nan 8.370 nan 0.000 0.470 39 L N -0.284 120.925 121.223 -0.024 0.000 2.418 39 L HA 0.175 4.516 4.340 0.000 0.000 0.218 39 L C 0.422 177.300 176.870 0.013 0.000 1.125 39 L CA 0.278 55.111 54.840 -0.011 0.000 0.835 39 L CB 0.189 42.233 42.059 -0.026 0.000 0.953 39 L HN 0.029 nan 8.230 nan 0.000 0.454 40 I N 0.446 121.040 120.570 0.039 0.000 2.495 40 I HA 0.186 4.356 4.170 0.000 0.000 0.277 40 I C -1.653 174.520 176.117 0.093 0.000 1.045 40 I CA -1.549 59.808 61.300 0.095 0.000 1.135 40 I CB 1.894 40.018 38.000 0.207 0.000 1.241 40 I HN -0.210 nan 8.210 nan 0.000 0.469 41 P HA -0.161 nan 4.420 nan 0.000 0.219 41 P C 1.503 178.848 177.300 0.074 0.000 1.146 41 P CA 1.142 64.274 63.100 0.054 0.000 0.808 41 P CB 0.156 31.882 31.700 0.043 0.000 0.779 42 S N -2.120 113.660 115.700 0.133 0.000 2.489 42 S HA -0.003 4.467 4.470 0.000 0.000 0.228 42 S C 1.010 175.729 174.600 0.198 0.000 0.995 42 S CA 0.047 58.360 58.200 0.187 0.000 0.934 42 S CB -0.953 62.388 63.200 0.234 0.000 0.771 42 S HN 0.075 nan 8.310 nan 0.000 0.522 43 M N 1.858 121.514 119.600 0.095 0.000 2.217 43 M HA 0.191 4.672 4.480 0.000 0.000 0.352 43 M C 0.424 176.592 176.300 -0.219 0.000 1.376 43 M CA -0.172 54.961 55.300 -0.279 0.000 1.107 43 M CB 0.683 33.140 32.600 -0.239 0.000 1.723 43 M HN -0.039 nan 8.290 nan 0.000 0.461 44 K N 1.852 122.065 120.400 -0.312 0.000 2.276 44 K HA 0.199 4.519 4.320 0.000 0.000 0.198 44 K C 0.222 176.739 176.600 -0.139 0.000 1.052 44 K CA 0.547 56.734 56.287 -0.168 0.000 0.984 44 K CB 0.317 32.734 32.500 -0.138 0.000 0.836 44 K HN 0.794 nan 8.250 nan 0.000 0.490 45 S N -0.898 114.692 115.700 -0.184 0.000 2.588 45 S HA 0.648 5.118 4.470 0.000 0.000 0.269 45 S C -1.409 173.173 174.600 -0.031 0.000 1.157 45 S CA -0.993 57.155 58.200 -0.088 0.000 0.824 45 S CB 1.523 64.675 63.200 -0.080 0.000 1.126 45 S HN 0.068 nan 8.310 nan 0.000 0.464 46 F N 1.568 121.438 119.950 -0.132 0.000 2.573 46 F HA 0.662 5.189 4.527 0.000 0.000 0.316 46 F C -1.354 174.437 175.800 -0.015 0.000 1.148 46 F CA -0.324 57.614 58.000 -0.103 0.000 0.940 46 F CB 1.522 40.453 39.000 -0.115 0.000 1.214 46 F HN 0.774 nan 8.300 nan 0.000 0.448 47 N N 5.780 124.133 118.700 -0.578 0.000 2.284 47 N HA 0.433 5.174 4.740 0.000 0.000 0.289 47 N C -1.849 173.345 175.510 -0.527 0.000 1.179 47 N CA -0.400 52.383 53.050 -0.447 0.000 0.774 47 N CB 2.791 41.120 38.487 -0.264 0.000 1.548 47 N HN 0.766 nan 8.380 nan 0.000 0.473 48 W N -0.123 120.888 121.300 -0.481 0.000 3.042 48 W HA 0.779 5.439 4.660 0.000 0.000 0.342 48 W C -1.095 175.269 176.519 -0.259 0.000 1.240 48 W CA -0.901 56.205 57.345 -0.399 0.000 1.166 48 W CB 0.865 30.160 29.460 -0.275 0.000 1.469 48 W HN 0.620 nan 8.180 nan 0.000 0.579 49 G N 0.489 109.162 108.800 -0.211 0.000 2.554 49 G HA2 0.595 4.555 3.960 0.000 0.000 0.306 49 G HA3 0.595 4.555 3.960 0.000 0.000 0.306 49 G C -1.458 173.351 174.900 -0.151 0.000 1.320 49 G CA -0.195 44.662 45.100 -0.405 0.000 0.800 49 G HN 0.861 nan 8.290 nan 0.000 0.481 50 T N -1.949 112.481 114.554 -0.207 0.000 2.907 50 T HA 0.547 4.898 4.350 0.000 0.000 0.292 50 T C -0.712 173.910 174.700 -0.130 0.000 1.043 50 T CA -0.449 61.527 62.100 -0.207 0.000 1.003 50 T CB 2.028 70.745 68.868 -0.252 0.000 1.084 50 T HN 0.652 nan 8.240 nan 0.000 0.483 51 D N 1.011 121.361 120.400 -0.083 0.000 2.662 51 D HA -0.062 4.578 4.640 0.000 0.000 0.233 51 D C 0.848 177.123 176.300 -0.042 0.000 1.129 51 D CA 0.093 54.070 54.000 -0.038 0.000 0.851 51 D CB 0.148 40.951 40.800 0.005 0.000 1.152 51 D HN 0.575 nan 8.370 nan 0.000 0.507 52 L N 3.448 124.645 121.223 -0.043 0.000 2.478 52 L HA 0.130 4.471 4.340 0.000 0.000 0.223 52 L C 1.980 178.835 176.870 -0.024 0.000 1.140 52 L CA 0.508 55.323 54.840 -0.042 0.000 0.842 52 L CB -0.408 41.622 42.059 -0.048 0.000 0.953 52 L HN 0.831 nan 8.230 nan 0.000 0.452 53 G N -0.220 108.572 108.800 -0.013 0.000 2.160 53 G HA2 -0.331 3.630 3.960 0.000 0.000 0.251 53 G HA3 -0.331 3.630 3.960 0.000 0.000 0.251 53 G C 0.664 175.561 174.900 -0.005 0.000 1.008 53 G CA 0.581 45.679 45.100 -0.004 0.000 0.724 53 G HN 0.357 nan 8.290 nan 0.000 0.514 54 M N -0.460 119.134 119.600 -0.009 0.000 2.414 54 M HA 0.237 4.717 4.480 0.000 0.000 0.251 54 M C 0.882 177.178 176.300 -0.006 0.000 1.116 54 M CA 0.421 55.715 55.300 -0.009 0.000 1.056 54 M CB 0.269 32.860 32.600 -0.015 0.000 1.388 54 M HN 0.160 nan 8.290 nan 0.000 0.487 55 E N 0.610 120.808 120.200 -0.003 0.000 2.254 55 E HA 0.235 4.585 4.350 0.000 0.000 0.261 55 E C -0.417 176.186 176.600 0.004 0.000 1.051 55 E CA -0.269 56.132 56.400 0.001 0.000 0.902 55 E CB 1.234 30.936 29.700 0.003 0.000 1.168 55 E HN -0.079 nan 8.360 nan 0.000 0.423 56 S N 0.159 115.862 115.700 0.005 0.000 2.558 56 S HA 0.022 4.492 4.470 0.000 0.000 0.293 56 S C 1.214 175.821 174.600 0.011 0.000 1.292 56 S CA 0.353 58.558 58.200 0.007 0.000 1.063 56 S CB 0.461 63.665 63.200 0.007 0.000 0.831 56 S HN 0.557 nan 8.310 nan 0.000 0.499 57 A N 4.337 127.164 122.820 0.012 0.000 1.978 57 A HA -0.132 4.188 4.320 0.000 0.000 0.220 57 A C 2.103 179.699 177.584 0.019 0.000 1.170 57 A CA 1.701 53.747 52.037 0.015 0.000 0.636 57 A CB -0.553 18.455 19.000 0.012 0.000 0.810 57 A HN 0.972 nan 8.150 nan 0.000 0.448 58 E N 0.656 120.867 120.200 0.018 0.000 2.274 58 E HA -0.096 4.254 4.350 0.000 0.000 0.194 58 E C 1.762 178.382 176.600 0.033 0.000 0.996 58 E CA 0.853 57.267 56.400 0.022 0.000 0.840 58 E CB -0.630 29.080 29.700 0.017 0.000 0.772 58 E HN 0.630 nan 8.360 nan 0.000 0.491 59 L N 2.087 123.328 121.223 0.031 0.000 2.201 59 L HA -0.125 4.215 4.340 0.000 0.000 0.212 59 L C 2.307 179.212 176.870 0.057 0.000 1.105 59 L CA 1.400 56.262 54.840 0.035 0.000 0.775 59 L CB -0.708 41.364 42.059 0.022 0.000 0.913 59 L HN 0.233 nan 8.230 nan 0.000 0.440 60 N N 0.240 118.981 118.700 0.069 0.000 2.550 60 N HA -0.186 4.554 4.740 0.000 0.000 0.186 60 N C 0.178 175.809 175.510 0.202 0.000 1.110 60 N CA 0.242 53.362 53.050 0.118 0.000 0.912 60 N CB -0.070 38.479 38.487 0.104 0.000 0.968 60 N HN 0.139 nan 8.380 nan 0.000 0.448 61 R N -0.352 120.228 120.500 0.134 0.000 3.525 61 R HA -0.165 4.176 4.340 0.000 0.000 0.276 61 R C 1.140 177.437 176.300 -0.005 0.000 1.116 61 R CA 0.887 57.060 56.100 0.121 0.000 0.745 61 R CB -2.657 27.785 30.300 0.236 0.000 1.185 61 R HN 0.648 nan 8.270 nan 0.000 0.454 62 G N -1.659 107.125 108.800 -0.027 0.000 2.245 62 G HA2 -0.412 3.548 3.960 0.000 0.000 0.264 62 G HA3 -0.412 3.548 3.960 0.000 0.000 0.264 62 G C 0.126 174.923 174.900 -0.171 0.000 0.985 62 G CA 0.644 45.669 45.100 -0.126 0.000 0.625 62 G HN 0.435 nan 8.290 nan 0.000 0.536 63 Y N 1.364 121.686 120.300 0.036 0.000 2.425 63 Y HA 0.381 4.931 4.550 0.000 0.000 0.331 63 Y C 2.064 178.012 175.900 0.079 0.000 1.157 63 Y CA 0.828 58.960 58.100 0.054 0.000 1.372 63 Y CB 1.171 39.659 38.460 0.047 0.000 1.253 63 Y HN 0.212 nan 8.280 nan 0.000 0.536 64 T N -2.210 112.514 114.554 0.284 0.000 3.000 64 T HA 0.175 4.525 4.350 0.000 0.000 0.248 64 T C 0.160 174.955 174.700 0.159 0.000 1.034 64 T CA 0.165 62.413 62.100 0.246 0.000 1.060 64 T CB 0.058 69.148 68.868 0.370 0.000 0.983 64 T HN 0.571 nan 8.240 nan 0.000 0.482 65 H N 0.636 119.811 119.070 0.174 0.000 2.637 65 H HA 0.729 5.286 4.556 0.000 0.000 0.363 65 H C -1.105 174.160 175.328 -0.105 0.000 1.131 65 H CA -0.939 55.140 56.048 0.052 0.000 1.183 65 H CB 2.191 32.051 29.762 0.163 0.000 1.637 65 H HN 0.402 nan 8.280 nan 0.000 0.531 66 A N 3.214 125.912 122.820 -0.202 0.000 2.355 66 A HA 0.650 4.970 4.320 0.000 0.000 0.317 66 A C -1.466 175.878 177.584 -0.399 0.000 1.094 66 A CA -0.592 51.335 52.037 -0.183 0.000 0.764 66 A CB 0.638 19.584 19.000 -0.091 0.000 1.230 66 A HN 0.515 nan 8.150 nan 0.000 0.448 67 F N 0.976 121.027 119.950 0.168 0.000 2.499 67 F HA 0.404 4.931 4.527 0.000 0.000 0.333 67 F C 0.292 176.068 175.800 -0.041 0.000 1.138 67 F CA -0.162 57.863 58.000 0.042 0.000 0.945 67 F CB 2.221 41.358 39.000 0.229 0.000 1.181 67 F HN 0.572 nan 8.300 nan 0.000 0.435 68 E N 2.190 122.334 120.200 -0.094 0.000 2.129 68 E HA 0.474 4.824 4.350 0.000 0.000 0.268 68 E C -1.003 175.562 176.600 -0.058 0.000 0.900 68 E CA -0.620 55.739 56.400 -0.070 0.000 0.755 68 E CB 1.834 31.462 29.700 -0.120 0.000 1.117 68 E HN 0.416 nan 8.360 nan 0.000 0.410 69 S N 1.950 117.695 115.700 0.074 0.000 2.478 69 S HA 0.392 4.862 4.470 0.000 0.000 0.312 69 S C -0.328 174.115 174.600 -0.261 0.000 1.094 69 S CA -0.702 57.481 58.200 -0.028 0.000 1.081 69 S CB 1.712 64.931 63.200 0.032 0.000 1.007 69 S HN 0.325 nan 8.310 nan 0.000 0.475 70 T N 3.620 117.890 114.554 -0.473 0.000 2.859 70 T HA 0.692 5.042 4.350 0.000 0.000 0.281 70 T C -0.806 173.376 174.700 -0.864 0.000 1.005 70 T CA -0.238 61.595 62.100 -0.445 0.000 1.025 70 T CB 0.303 69.029 68.868 -0.236 0.000 0.977 70 T HN 0.383 nan 8.240 nan 0.000 0.458 71 F N 0.148 120.034 119.950 -0.107 0.000 2.620 71 F HA 0.427 4.955 4.527 0.000 0.000 0.320 71 F C 1.383 177.154 175.800 -0.048 0.000 1.069 71 F CA -1.023 56.925 58.000 -0.087 0.000 0.953 71 F CB 1.654 40.581 39.000 -0.121 0.000 1.322 71 F HN 0.544 nan 8.300 nan 0.000 0.479 72 E N 0.121 120.418 120.200 0.161 0.000 2.474 72 E HA 0.129 4.479 4.350 0.000 0.000 0.194 72 E C -0.390 176.296 176.600 0.142 0.000 1.041 72 E CA 0.246 56.715 56.400 0.116 0.000 0.874 72 E CB 0.458 30.208 29.700 0.084 0.000 0.914 72 E HN 0.530 nan 8.360 nan 0.000 0.498 73 S N -1.620 114.163 115.700 0.138 0.000 2.611 73 S HA 0.224 4.694 4.470 0.000 0.000 0.270 73 S C 0.089 174.689 174.600 -0.001 0.000 1.131 73 S CA -0.946 57.324 58.200 0.117 0.000 0.826 73 S CB 1.348 64.610 63.200 0.103 0.000 1.095 73 S HN -0.094 nan 8.310 nan 0.000 0.461 74 K N 1.145 121.528 120.400 -0.028 0.000 2.063 74 K HA -0.113 4.207 4.320 0.000 0.000 0.208 74 K C 2.389 178.933 176.600 -0.094 0.000 1.048 74 K CA 1.939 58.158 56.287 -0.114 0.000 0.928 74 K CB -0.461 32.002 32.500 -0.061 0.000 0.713 74 K HN 0.767 nan 8.250 nan 0.000 0.442 75 S N 0.396 116.078 115.700 -0.031 0.000 2.382 75 S HA -0.121 4.349 4.470 0.000 0.000 0.228 75 S C 2.266 176.835 174.600 -0.052 0.000 1.027 75 S CA 1.191 59.374 58.200 -0.029 0.000 0.991 75 S CB -0.870 62.335 63.200 0.007 0.000 0.823 75 S HN 0.399 nan 8.310 nan 0.000 0.469 76 G N 1.751 110.530 108.800 -0.035 0.000 2.402 76 G HA2 -0.074 3.887 3.960 0.000 0.000 0.216 76 G HA3 -0.074 3.887 3.960 0.000 0.000 0.216 76 G C 1.378 176.118 174.900 -0.266 0.000 1.162 76 G CA 0.913 46.009 45.100 -0.007 0.000 0.777 76 G HN 0.471 nan 8.290 nan 0.000 0.539 77 L N 0.387 121.275 121.223 -0.559 0.000 2.056 77 L HA 0.022 4.362 4.340 0.000 0.000 0.207 77 L C 2.663 179.259 176.870 -0.457 0.000 1.078 77 L CA 2.301 56.524 54.840 -1.029 0.000 0.749 77 L CB -0.714 40.882 42.059 -0.773 0.000 0.901 77 L HN 0.277 nan 8.230 nan 0.000 0.433 78 Q N 0.058 119.708 119.800 -0.250 0.000 2.079 78 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 78 Q C 2.218 178.158 176.000 -0.100 0.000 0.974 78 Q CA 2.027 57.746 55.803 -0.140 0.000 0.840 78 Q CB -0.256 28.427 28.738 -0.092 0.000 0.898 78 Q HN 0.661 nan 8.270 nan 0.000 0.430 79 E N -1.305 118.847 120.200 -0.080 0.000 2.070 79 E HA -0.256 4.094 4.350 0.000 0.000 0.197 79 E C 1.780 178.374 176.600 -0.009 0.000 1.004 79 E CA 1.383 57.765 56.400 -0.029 0.000 0.805 79 E CB -0.344 29.360 29.700 0.006 0.000 0.744 79 E HN 0.560 nan 8.360 nan 0.000 0.451 80 Y N 0.973 121.175 120.300 -0.162 0.000 2.128 80 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 80 Y C 1.916 177.733 175.900 -0.139 0.000 1.154 80 Y CA 1.746 59.770 58.100 -0.127 0.000 1.149 80 Y CB -0.250 38.094 38.460 -0.194 0.000 0.976 80 Y HN 0.020 nan 8.280 nan 0.000 0.505 81 L N -0.046 121.094 121.223 -0.138 0.000 2.131 81 L HA -0.202 4.138 4.340 0.000 0.000 0.210 81 L C 1.314 178.084 176.870 -0.167 0.000 1.092 81 L CA 1.449 56.176 54.840 -0.187 0.000 0.759 81 L CB -0.451 41.551 42.059 -0.095 0.000 0.903 81 L HN 0.243 nan 8.230 nan 0.000 0.435 82 D N -0.641 119.685 120.400 -0.122 0.000 2.339 82 D HA 0.012 4.652 4.640 0.000 0.000 0.217 82 D C 1.030 177.273 176.300 -0.094 0.000 1.050 82 D CA 0.210 54.155 54.000 -0.091 0.000 0.856 82 D CB 0.123 40.886 40.800 -0.061 0.000 0.922 82 D HN 0.241 nan 8.370 nan 0.000 0.518 83 S N -0.291 115.331 115.700 -0.131 0.000 2.580 83 S HA 0.455 4.926 4.470 0.000 0.000 0.274 83 S C 1.470 176.010 174.600 -0.099 0.000 1.329 83 S CA -0.267 57.871 58.200 -0.104 0.000 1.036 83 S CB 2.162 65.297 63.200 -0.108 0.000 0.919 83 S HN 0.054 nan 8.310 nan 0.000 0.515 84 A N 2.974 125.756 122.820 -0.063 0.000 1.902 84 A HA 0.137 4.458 4.320 0.000 0.000 0.217 84 A C 2.397 179.951 177.584 -0.049 0.000 1.181 84 A CA 1.742 53.749 52.037 -0.049 0.000 0.623 84 A CB -1.629 17.352 19.000 -0.032 0.000 0.818 84 A HN 1.385 nan 8.150 nan 0.000 0.443 85 A N -0.488 122.300 122.820 -0.054 0.000 1.902 85 A HA -0.048 4.272 4.320 0.000 0.000 0.217 85 A C 2.143 179.693 177.584 -0.057 0.000 1.181 85 A CA 1.772 53.782 52.037 -0.046 0.000 0.623 85 A CB -0.622 18.351 19.000 -0.045 0.000 0.818 85 A HN 0.754 nan 8.150 nan 0.000 0.443 86 L N -0.308 120.831 121.223 -0.140 0.000 2.093 86 L HA -0.007 4.333 4.340 0.000 0.000 0.208 86 L C 2.603 179.434 176.870 -0.065 0.000 1.085 86 L CA 2.141 56.878 54.840 -0.173 0.000 0.755 86 L CB -0.751 41.024 42.059 -0.474 0.000 0.904 86 L HN 0.324 nan 8.230 nan 0.000 0.435 87 A N -0.399 122.373 122.820 -0.080 0.000 1.933 87 A HA -0.078 4.242 4.320 0.000 0.000 0.218 87 A C 2.456 180.021 177.584 -0.031 0.000 1.175 87 A CA 1.661 53.664 52.037 -0.057 0.000 0.628 87 A CB -1.116 17.849 19.000 -0.058 0.000 0.814 87 A HN 0.577 nan 8.150 nan 0.000 0.444 88 A N -1.160 121.658 122.820 -0.005 0.000 1.933 88 A HA -0.043 4.277 4.320 0.000 0.000 0.218 88 A C 2.071 179.688 177.584 0.055 0.000 1.175 88 A CA 1.541 53.590 52.037 0.019 0.000 0.628 88 A CB -0.652 18.364 19.000 0.026 0.000 0.814 88 A HN 0.754 nan 8.150 nan 0.000 0.444 89 F N 0.641 120.543 119.950 -0.079 0.000 2.128 89 F HA 0.090 4.617 4.527 0.000 0.000 0.295 89 F C 2.462 178.214 175.800 -0.080 0.000 1.100 89 F CA 1.289 59.233 58.000 -0.093 0.000 1.260 89 F CB -0.248 38.631 39.000 -0.202 0.000 1.009 89 F HN 0.230 nan 8.300 nan 0.000 0.476 90 A N 0.153 122.801 122.820 -0.286 0.000 1.978 90 A HA -0.254 4.066 4.320 0.000 0.000 0.220 90 A C 2.115 179.549 177.584 -0.250 0.000 1.170 90 A CA 1.810 53.653 52.037 -0.322 0.000 0.636 90 A CB -1.078 17.842 19.000 -0.133 0.000 0.810 90 A HN 0.647 nan 8.150 nan 0.000 0.448 91 E N -0.625 119.480 120.200 -0.159 0.000 2.097 91 E HA -0.162 4.188 4.350 0.000 0.000 0.196 91 E C 1.907 178.435 176.600 -0.120 0.000 1.000 91 E CA 1.427 57.763 56.400 -0.108 0.000 0.804 91 E CB -0.371 29.297 29.700 -0.053 0.000 0.740 91 E HN 0.517 nan 8.360 nan 0.000 0.454 92 G N -0.759 107.966 108.800 -0.125 0.000 2.545 92 G HA2 -0.141 3.820 3.960 0.000 0.000 0.212 92 G HA3 -0.141 3.820 3.960 0.000 0.000 0.212 92 G C 1.266 175.905 174.900 -0.434 0.000 1.144 92 G CA 0.033 45.081 45.100 -0.086 0.000 0.813 92 G HN 0.342 nan 8.290 nan 0.000 0.531 93 F N 0.956 120.350 119.950 -0.925 0.000 2.149 93 F HA 0.176 4.703 4.527 0.000 0.000 0.294 93 F C 2.396 177.800 175.800 -0.660 0.000 1.095 93 F CA 0.699 57.985 58.000 -1.190 0.000 1.276 93 F CB 0.103 38.151 39.000 -1.587 0.000 1.023 93 F HN -0.035 nan 8.300 nan 0.000 0.480 94 L N 0.575 121.494 121.223 -0.505 0.000 2.083 94 L HA -0.149 4.191 4.340 0.000 0.000 0.209 94 L C -0.733 175.920 176.870 -0.363 0.000 1.083 94 L CA 1.081 55.661 54.840 -0.432 0.000 0.752 94 L CB -2.096 39.817 42.059 -0.244 0.000 0.899 94 L HN 0.137 nan 8.230 nan 0.000 0.433 95 P HA -0.115 nan 4.420 nan 0.000 0.230 95 P C 1.439 178.623 177.300 -0.193 0.000 1.158 95 P CA 1.193 64.176 63.100 -0.196 0.000 0.769 95 P CB -0.245 31.374 31.700 -0.136 0.000 0.807 96 T N -3.911 110.475 114.554 -0.281 0.000 3.088 96 T HA 0.085 4.435 4.350 0.000 0.000 0.259 96 T C 0.636 175.241 174.700 -0.158 0.000 1.122 96 T CA 0.185 62.186 62.100 -0.164 0.000 1.095 96 T CB -0.662 68.136 68.868 -0.116 0.000 0.930 96 T HN -0.027 nan 8.240 nan 0.000 0.508 97 L N 2.454 123.482 121.223 -0.326 0.000 2.292 97 L HA 0.424 4.764 4.340 0.000 0.000 0.284 97 L C 1.544 178.285 176.870 -0.215 0.000 1.065 97 L CA -0.625 53.997 54.840 -0.364 0.000 0.806 97 L CB 1.531 43.309 42.059 -0.467 0.000 1.175 97 L HN 0.217 nan 8.230 nan 0.000 0.431 98 S N 1.261 116.852 115.700 -0.181 0.000 2.478 98 S HA 0.102 4.572 4.470 0.000 0.000 0.222 98 S C 0.506 175.016 174.600 -0.150 0.000 1.008 98 S CA -0.104 58.017 58.200 -0.133 0.000 0.928 98 S CB 0.206 63.348 63.200 -0.097 0.000 0.781 98 S HN 0.738 nan 8.310 nan 0.000 0.518 99 Q N 0.211 119.900 119.800 -0.185 0.000 2.345 99 Q HA 0.616 4.956 4.340 0.000 0.000 0.275 99 Q C -1.278 174.726 176.000 0.007 0.000 1.063 99 Q CA -0.643 55.072 55.803 -0.146 0.000 0.819 99 Q CB 2.616 31.092 28.738 -0.438 0.000 1.356 99 Q HN 0.360 nan 8.270 nan 0.000 0.418 100 R N 2.285 122.874 120.500 0.147 0.000 2.510 100 R HA 0.598 4.938 4.340 0.000 0.000 0.287 100 R C -2.222 174.197 176.300 0.199 0.000 1.084 100 R CA -0.431 55.769 56.100 0.166 0.000 0.934 100 R CB 1.229 31.547 30.300 0.029 0.000 1.201 100 R HN 0.733 nan 8.270 nan 0.000 0.431 101 L N 5.171 126.474 121.223 0.133 0.000 2.409 101 L HA 0.674 5.014 4.340 0.000 0.000 0.272 101 L C -1.609 175.253 176.870 -0.013 0.000 0.980 101 L CA -0.885 53.952 54.840 -0.005 0.000 0.826 101 L CB 2.154 44.068 42.059 -0.242 0.000 1.268 101 L HN 0.479 nan 8.230 nan 0.000 0.407 102 V N 6.122 126.045 119.914 0.016 0.000 2.540 102 V HA 0.560 4.681 4.120 0.000 0.000 0.302 102 V C -0.482 175.627 176.094 0.025 0.000 1.035 102 V CA -0.504 61.800 62.300 0.008 0.000 0.873 102 V CB 1.959 33.821 31.823 0.065 0.000 0.992 102 V HN 0.667 nan 8.190 nan 0.000 0.428 103 I N 3.088 123.680 120.570 0.036 0.000 2.607 103 I HA 0.542 4.712 4.170 0.000 0.000 0.290 103 I C -1.522 174.709 176.117 0.190 0.000 1.129 103 I CA -0.303 61.071 61.300 0.125 0.000 1.042 103 I CB 2.107 40.180 38.000 0.122 0.000 1.242 103 I HN 0.587 nan 8.210 nan 0.000 0.421 104 D N 7.471 127.974 120.400 0.170 0.000 2.248 104 D HA 0.539 5.179 4.640 0.000 0.000 0.246 104 D C -1.552 174.816 176.300 0.113 0.000 1.027 104 D CA 0.245 54.275 54.000 0.050 0.000 0.853 104 D CB 1.890 42.704 40.800 0.023 0.000 1.243 104 D HN 0.461 nan 8.370 nan 0.000 0.462 105 Y N -1.803 118.439 120.300 -0.097 0.000 2.565 105 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 105 Y C -1.003 174.755 175.900 -0.236 0.000 1.150 105 Y CA -1.531 56.486 58.100 -0.137 0.000 1.055 105 Y CB 0.280 38.713 38.460 -0.044 0.000 1.337 105 Y HN 0.116 nan 8.280 nan 0.000 0.457 106 F N 2.457 122.312 119.950 -0.158 0.000 2.553 106 F HA 0.207 4.734 4.527 0.000 0.000 0.356 106 F C 0.584 176.213 175.800 -0.285 0.000 1.142 106 F CA -0.058 57.709 58.000 -0.388 0.000 1.322 106 F CB 0.580 39.031 39.000 -0.914 0.000 1.126 106 F HN 0.425 nan 8.300 nan 0.000 0.599 107 L N 4.958 126.204 121.223 0.039 0.000 2.389 107 L HA 0.175 4.515 4.340 0.000 0.000 0.265 107 L C -0.464 176.464 176.870 0.096 0.000 1.167 107 L CA -0.452 54.445 54.840 0.096 0.000 1.045 107 L CB -0.803 41.307 42.059 0.086 0.000 1.351 107 L HN 0.512 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.406 120.300 0.176 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 0.095 0.000 1.940 108 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758