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 2uug_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.430 175.510 -0.134 0.000 1.280 3 N CA 0.000 52.978 53.050 -0.119 0.000 0.885 3 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 4 L N 0.966 122.063 121.223 -0.210 0.000 2.156 4 L HA 0.056 4.396 4.340 0.000 0.000 0.208 4 L C 2.119 178.902 176.870 -0.146 0.000 1.095 4 L CA 0.976 55.680 54.840 -0.226 0.000 0.770 4 L CB -0.446 41.346 42.059 -0.445 0.000 0.914 4 L HN 0.635 nan 8.230 nan 0.000 0.439 5 S N -0.299 115.327 115.700 -0.123 0.000 2.419 5 S HA -0.201 4.269 4.470 0.000 0.000 0.235 5 S C 1.632 176.202 174.600 -0.051 0.000 1.019 5 S CA 1.425 59.582 58.200 -0.072 0.000 0.982 5 S CB -0.297 62.868 63.200 -0.057 0.000 0.789 5 S HN 0.432 nan 8.310 nan 0.000 0.490 6 D N 1.244 121.613 120.400 -0.053 0.000 2.117 6 D HA -0.033 4.607 4.640 0.000 0.000 0.198 6 D C 1.859 178.140 176.300 -0.030 0.000 0.982 6 D CA 1.184 55.162 54.000 -0.036 0.000 0.828 6 D CB -0.363 40.416 40.800 -0.034 0.000 0.967 6 D HN 0.487 nan 8.370 nan 0.000 0.464 7 I N 1.061 121.609 120.570 -0.036 0.000 2.423 7 I HA -0.217 3.953 4.170 0.000 0.000 0.254 7 I C 2.361 178.466 176.117 -0.020 0.000 1.151 7 I CA 0.674 61.959 61.300 -0.025 0.000 1.421 7 I CB -0.226 37.759 38.000 -0.025 0.000 1.079 7 I HN -0.035 nan 8.210 nan 0.000 0.431 8 I N 0.598 121.154 120.570 -0.024 0.000 2.439 8 I HA -0.198 3.972 4.170 0.000 0.000 0.251 8 I C 2.389 178.497 176.117 -0.015 0.000 1.139 8 I CA 1.134 62.425 61.300 -0.016 0.000 1.438 8 I CB -0.324 37.668 38.000 -0.014 0.000 1.085 8 I HN 0.246 nan 8.210 nan 0.000 0.427 9 E N 1.204 121.394 120.200 -0.016 0.000 2.085 9 E HA -0.256 4.094 4.350 0.000 0.000 0.194 9 E C 2.088 178.680 176.600 -0.014 0.000 0.994 9 E CA 1.189 57.580 56.400 -0.014 0.000 0.801 9 E CB -0.071 29.620 29.700 -0.014 0.000 0.743 9 E HN 0.416 nan 8.360 nan 0.000 0.453 10 K N 0.412 120.804 120.400 -0.014 0.000 2.089 10 K HA -0.265 4.055 4.320 0.000 0.000 0.210 10 K C 2.195 178.786 176.600 -0.014 0.000 1.048 10 K CA 1.807 58.087 56.287 -0.013 0.000 0.926 10 K CB -0.088 32.405 32.500 -0.012 0.000 0.714 10 K HN 0.179 nan 8.250 nan 0.000 0.448 11 E N -0.652 119.538 120.200 -0.016 0.000 2.175 11 E HA -0.022 4.328 4.350 0.000 0.000 0.195 11 E C 1.636 178.224 176.600 -0.019 0.000 0.934 11 E CA 0.569 56.959 56.400 -0.018 0.000 0.870 11 E CB 0.384 30.072 29.700 -0.021 0.000 0.838 11 E HN 0.048 nan 8.360 nan 0.000 0.474 12 T N -0.502 114.040 114.554 -0.019 0.000 2.951 12 T HA 0.027 4.377 4.350 0.000 0.000 0.268 12 T C 1.391 176.080 174.700 -0.018 0.000 1.073 12 T CA 1.128 63.216 62.100 -0.021 0.000 1.134 12 T CB -0.183 68.672 68.868 -0.023 0.000 0.884 12 T HN 0.523 nan 8.240 nan 0.000 0.479 13 G N 1.439 110.230 108.800 -0.015 0.000 2.328 13 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 13 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 13 G C 0.190 175.083 174.900 -0.012 0.000 1.014 13 G CA 0.301 45.393 45.100 -0.013 0.000 0.620 13 G HN 0.503 nan 8.290 nan 0.000 0.530 14 K N 0.894 121.286 120.400 -0.013 0.000 2.201 14 K HA 0.471 4.791 4.320 0.000 0.000 0.278 14 K C -0.254 176.341 176.600 -0.008 0.000 1.027 14 K CA -0.530 55.751 56.287 -0.010 0.000 0.909 14 K CB 1.006 33.499 32.500 -0.012 0.000 1.062 14 K HN 0.176 nan 8.250 nan 0.000 0.465 15 Q N 2.684 122.482 119.800 -0.004 0.000 2.307 15 Q HA 0.244 4.584 4.340 0.000 0.000 0.261 15 Q C -0.690 175.312 176.000 0.004 0.000 1.051 15 Q CA 0.397 56.198 55.803 -0.003 0.000 0.911 15 Q CB 0.304 29.040 28.738 -0.003 0.000 1.227 15 Q HN 0.332 nan 8.270 nan 0.000 0.418 16 L N 2.037 123.263 121.223 0.005 0.000 2.362 16 L HA 0.638 4.978 4.340 0.000 0.000 0.271 16 L C -0.403 176.478 176.870 0.018 0.000 1.002 16 L CA -1.608 53.243 54.840 0.018 0.000 0.818 16 L CB 1.735 43.806 42.059 0.020 0.000 1.298 16 L HN 0.343 nan 8.230 nan 0.000 0.420 17 V N 0.173 120.104 119.914 0.029 0.000 2.498 17 V HA 0.424 4.544 4.120 0.000 0.000 0.279 17 V C 0.167 176.284 176.094 0.038 0.000 1.048 17 V CA -0.528 61.786 62.300 0.024 0.000 0.967 17 V CB 1.097 32.934 31.823 0.024 0.000 0.988 17 V HN 0.511 nan 8.190 nan 0.000 0.473 18 I N 4.558 125.146 120.570 0.030 0.000 2.421 18 I HA 0.159 4.329 4.170 0.000 0.000 0.291 18 I C 1.275 177.425 176.117 0.055 0.000 1.089 18 I CA 0.329 61.661 61.300 0.054 0.000 1.354 18 I CB 0.917 38.949 38.000 0.053 0.000 1.413 18 I HN 0.807 nan 8.210 nan 0.000 0.513 19 Q N 5.279 125.116 119.800 0.063 0.000 2.354 19 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 19 Q C -0.163 175.865 176.000 0.046 0.000 0.933 19 Q CA 0.556 56.387 55.803 0.048 0.000 0.901 19 Q CB 0.451 29.215 28.738 0.043 0.000 1.007 19 Q HN 0.756 nan 8.270 nan 0.000 0.495 20 E N -1.089 119.147 120.200 0.060 0.000 2.390 20 E HA 0.491 4.841 4.350 0.000 0.000 0.280 20 E C -1.427 175.204 176.600 0.052 0.000 0.992 20 E CA -0.843 55.586 56.400 0.048 0.000 0.790 20 E CB 1.622 31.341 29.700 0.031 0.000 1.248 20 E HN -0.238 nan 8.360 nan 0.000 0.447 21 S N 1.967 117.679 115.700 0.019 0.000 2.745 21 S HA 0.366 4.836 4.470 0.000 0.000 0.283 21 S C -0.576 173.976 174.600 -0.080 0.000 1.170 21 S CA -0.728 57.423 58.200 -0.082 0.000 1.119 21 S CB 0.334 63.500 63.200 -0.056 0.000 1.035 21 S HN 0.402 nan 8.310 nan 0.000 0.483 22 I N 3.340 123.860 120.570 -0.084 0.000 2.331 22 I HA 0.330 4.500 4.170 0.000 0.000 0.292 22 I C -0.003 176.080 176.117 -0.056 0.000 0.998 22 I CA -0.906 60.365 61.300 -0.048 0.000 1.267 22 I CB 0.926 38.914 38.000 -0.020 0.000 1.386 22 I HN 0.481 nan 8.210 nan 0.000 0.476 23 L N 8.245 129.446 121.223 -0.037 0.000 2.367 23 L HA 0.407 4.747 4.340 0.000 0.000 0.275 23 L C -0.376 176.480 176.870 -0.023 0.000 1.129 23 L CA 0.668 55.488 54.840 -0.033 0.000 0.839 23 L CB 0.278 42.322 42.059 -0.024 0.000 1.133 23 L HN 0.500 nan 8.230 nan 0.000 0.453 24 M N 5.800 125.386 119.600 -0.023 0.000 2.433 24 M HA 0.380 4.860 4.480 0.000 0.000 0.290 24 M C -1.024 175.260 176.300 -0.027 0.000 1.173 24 M CA -0.647 54.644 55.300 -0.015 0.000 0.905 24 M CB 2.180 34.781 32.600 0.001 0.000 1.692 24 M HN 0.428 nan 8.290 nan 0.000 0.462 25 L N 2.440 123.648 121.223 -0.025 0.000 2.453 25 L HA 0.219 4.559 4.340 0.000 0.000 0.261 25 L C -1.534 175.311 176.870 -0.042 0.000 1.179 25 L CA -1.613 53.204 54.840 -0.038 0.000 0.813 25 L CB 0.199 42.240 42.059 -0.029 0.000 1.110 25 L HN 0.403 nan 8.230 nan 0.000 0.466 26 P HA -0.246 nan 4.420 nan 0.000 0.217 26 P C 1.137 178.420 177.300 -0.028 0.000 1.162 26 P CA 1.402 64.457 63.100 -0.076 0.000 0.901 26 P CB 0.021 31.668 31.700 -0.089 0.000 0.793 27 E N 0.067 120.256 120.200 -0.019 0.000 2.333 27 E HA -0.209 4.141 4.350 0.000 0.000 0.198 27 E C 1.583 178.189 176.600 0.010 0.000 1.007 27 E CA 1.212 57.612 56.400 -0.001 0.000 0.845 27 E CB -0.944 28.753 29.700 -0.004 0.000 0.766 27 E HN 0.454 nan 8.360 nan 0.000 0.507 28 E N 0.728 120.933 120.200 0.008 0.000 2.122 28 E HA -0.073 4.277 4.350 0.000 0.000 0.190 28 E C 2.311 178.933 176.600 0.037 0.000 0.977 28 E CA 1.327 57.737 56.400 0.017 0.000 0.820 28 E CB 0.199 29.905 29.700 0.010 0.000 0.770 28 E HN 0.320 nan 8.360 nan 0.000 0.462 29 V N -0.253 119.692 119.914 0.051 0.000 2.992 29 V HA -0.068 4.053 4.120 0.000 0.000 0.250 29 V C 2.046 178.218 176.094 0.130 0.000 1.090 29 V CA 1.290 63.651 62.300 0.101 0.000 1.101 29 V CB -0.333 31.581 31.823 0.152 0.000 0.743 29 V HN 0.191 nan 8.190 nan 0.000 0.468 30 E N 1.087 121.351 120.200 0.105 0.000 2.153 30 E HA -0.272 4.078 4.350 0.000 0.000 0.194 30 E C 2.087 178.734 176.600 0.079 0.000 0.988 30 E CA 1.646 58.114 56.400 0.113 0.000 0.811 30 E CB -0.512 29.233 29.700 0.075 0.000 0.746 30 E HN 0.731 nan 8.360 nan 0.000 0.466 31 E N 0.489 120.724 120.200 0.057 0.000 2.204 31 E HA -0.126 4.224 4.350 0.000 0.000 0.194 31 E C 1.669 178.293 176.600 0.040 0.000 0.989 31 E CA 1.118 57.542 56.400 0.041 0.000 0.824 31 E CB 0.347 30.065 29.700 0.031 0.000 0.756 31 E HN 0.277 nan 8.360 nan 0.000 0.477 32 V N 0.788 120.732 119.914 0.051 0.000 2.627 32 V HA -0.072 4.048 4.120 0.000 0.000 0.239 32 V C 2.112 178.231 176.094 0.041 0.000 1.077 32 V CA 0.373 62.699 62.300 0.043 0.000 1.103 32 V CB 0.036 31.886 31.823 0.045 0.000 0.802 32 V HN 0.319 nan 8.190 nan 0.000 0.482 33 I N 1.500 122.110 120.570 0.066 0.000 3.001 33 I HA 0.065 4.235 4.170 0.000 0.000 0.268 33 I C 1.488 177.628 176.117 0.038 0.000 1.267 33 I CA 1.426 62.752 61.300 0.042 0.000 1.472 33 I CB -0.826 37.218 38.000 0.074 0.000 1.089 33 I HN 0.625 nan 8.210 nan 0.000 0.468 34 G N 2.886 111.723 108.800 0.062 0.000 2.314 34 G HA2 -0.331 3.629 3.960 0.000 0.000 0.292 34 G HA3 -0.331 3.629 3.960 0.000 0.000 0.292 34 G C 0.077 175.024 174.900 0.079 0.000 1.059 34 G CA 0.686 45.819 45.100 0.054 0.000 0.982 34 G HN 0.661 nan 8.290 nan 0.000 0.505 35 N N -1.018 117.768 118.700 0.144 0.000 2.929 35 N HA 0.141 4.881 4.740 0.000 0.000 0.245 35 N C -0.688 174.990 175.510 0.280 0.000 1.081 35 N CA -0.727 52.450 53.050 0.212 0.000 1.048 35 N CB 0.719 39.355 38.487 0.248 0.000 1.629 35 N HN 0.215 nan 8.380 nan 0.000 0.598 36 K N 4.533 125.030 120.400 0.161 0.000 2.292 36 K HA 0.277 4.597 4.320 0.000 0.000 0.290 36 K C -2.149 174.438 176.600 -0.023 0.000 1.083 36 K CA -1.282 55.046 56.287 0.068 0.000 0.918 36 K CB 0.548 33.063 32.500 0.026 0.000 1.089 36 K HN 0.339 nan 8.250 nan 0.000 0.473 37 P HA 0.028 nan 4.420 nan 0.000 0.275 37 P C -0.270 176.826 177.300 -0.340 0.000 1.227 37 P CA -0.101 62.627 63.100 -0.620 0.000 0.781 37 P CB 0.990 32.000 31.700 -1.150 0.000 0.906 38 E N 0.670 120.696 120.200 -0.290 0.000 2.478 38 E HA 0.023 4.373 4.350 0.000 0.000 0.198 38 E C 0.394 176.893 176.600 -0.169 0.000 1.046 38 E CA 0.012 56.307 56.400 -0.175 0.000 0.870 38 E CB 0.115 29.742 29.700 -0.121 0.000 0.818 38 E HN 0.285 nan 8.360 nan 0.000 0.527 39 S N -0.001 115.562 115.700 -0.228 0.000 2.579 39 S HA 0.210 4.680 4.470 0.000 0.000 0.272 39 S C -1.506 172.980 174.600 -0.190 0.000 1.141 39 S CA -0.903 57.191 58.200 -0.175 0.000 0.843 39 S CB 1.411 64.522 63.200 -0.148 0.000 1.122 39 S HN 0.048 nan 8.310 nan 0.000 0.468 40 D N 1.738 122.060 120.400 -0.131 0.000 2.622 40 D HA 0.124 4.764 4.640 0.000 0.000 0.227 40 D C -0.199 176.034 176.300 -0.111 0.000 1.159 40 D CA 1.107 55.044 54.000 -0.106 0.000 0.865 40 D CB 0.142 40.896 40.800 -0.077 0.000 1.207 40 D HN 0.342 nan 8.370 nan 0.000 0.492 41 I N 1.853 122.375 120.570 -0.080 0.000 2.608 41 I HA 0.302 4.472 4.170 0.000 0.000 0.295 41 I C -0.241 175.862 176.117 -0.024 0.000 1.049 41 I CA -0.621 60.654 61.300 -0.042 0.000 1.063 41 I CB 1.455 39.445 38.000 -0.016 0.000 1.248 41 I HN 0.213 nan 8.210 nan 0.000 0.424 42 L N 5.088 126.300 121.223 -0.018 0.000 2.287 42 L HA 0.452 4.792 4.340 0.000 0.000 0.287 42 L C -0.278 176.485 176.870 -0.179 0.000 1.022 42 L CA -0.856 53.906 54.840 -0.131 0.000 0.814 42 L CB 1.832 43.781 42.059 -0.184 0.000 1.217 42 L HN 0.223 nan 8.230 nan 0.000 0.420 43 V N 3.342 123.159 119.914 -0.161 0.000 2.258 43 V HA 0.122 4.242 4.120 0.000 0.000 0.258 43 V C 0.237 176.263 176.094 -0.114 0.000 1.121 43 V CA -0.626 61.631 62.300 -0.072 0.000 0.942 43 V CB -0.375 31.444 31.823 -0.006 0.000 1.170 43 V HN 0.540 nan 8.190 nan 0.000 0.487 44 H N 2.906 122.017 119.070 0.068 0.000 3.160 44 H HA 0.179 4.735 4.556 0.000 0.000 0.257 44 H C 0.401 175.754 175.328 0.043 0.000 1.140 44 H CA 0.079 56.156 56.048 0.050 0.000 1.492 44 H CB 0.427 30.213 29.762 0.041 0.000 1.529 44 H HN 0.441 nan 8.280 nan 0.000 0.490 45 T N 2.663 117.289 114.554 0.119 0.000 2.795 45 T HA 0.606 4.956 4.350 0.000 0.000 0.282 45 T C 0.336 175.096 174.700 0.099 0.000 0.980 45 T CA -0.707 61.450 62.100 0.095 0.000 1.012 45 T CB 1.661 70.573 68.868 0.074 0.000 0.936 45 T HN 0.672 nan 8.240 nan 0.000 0.457 46 A N 2.615 125.491 122.820 0.094 0.000 2.430 46 A HA 0.801 5.121 4.320 0.000 0.000 0.300 46 A C -1.868 175.799 177.584 0.139 0.000 1.124 46 A CA -0.815 51.283 52.037 0.102 0.000 0.766 46 A CB 1.359 20.399 19.000 0.067 0.000 1.328 46 A HN 0.815 nan 8.150 nan 0.000 0.424 47 Y N 0.673 120.981 120.300 0.013 0.000 2.376 47 Y HA 0.435 4.985 4.550 0.000 0.000 0.340 47 Y C -0.630 175.274 175.900 0.007 0.000 0.965 47 Y CA -0.554 57.552 58.100 0.010 0.000 1.078 47 Y CB 1.695 40.160 38.460 0.009 0.000 1.193 47 Y HN 0.671 nan 8.280 nan 0.000 0.452 48 D N 6.288 126.437 120.400 -0.418 0.000 2.485 48 D HA 0.019 4.659 4.640 0.000 0.000 0.221 48 D C 0.652 176.739 176.300 -0.355 0.000 1.112 48 D CA -0.067 53.777 54.000 -0.260 0.000 0.911 48 D CB 0.908 41.581 40.800 -0.212 0.000 1.019 48 D HN 0.853 nan 8.370 nan 0.000 0.516 49 E N 1.762 121.974 120.200 0.020 0.000 2.331 49 E HA -0.139 4.211 4.350 0.000 0.000 0.199 49 E C 0.822 177.456 176.600 0.056 0.000 1.008 49 E CA 0.622 57.151 56.400 0.215 0.000 0.843 49 E CB -0.025 29.838 29.700 0.272 0.000 0.761 49 E HN 0.208 nan 8.360 nan 0.000 0.507 50 S N 1.099 116.793 115.700 -0.010 0.000 2.331 50 S HA -0.066 4.404 4.470 0.000 0.000 0.208 50 S C 1.820 176.396 174.600 -0.040 0.000 1.032 50 S CA 1.626 59.816 58.200 -0.015 0.000 0.991 50 S CB -0.613 62.575 63.200 -0.020 0.000 0.980 50 S HN 0.444 nan 8.310 nan 0.000 0.433 51 T N 1.083 115.593 114.554 -0.074 0.000 3.163 51 T HA 0.093 4.443 4.350 0.000 0.000 0.260 51 T C 0.165 174.800 174.700 -0.108 0.000 1.156 51 T CA 0.637 62.691 62.100 -0.078 0.000 1.072 51 T CB -0.785 68.036 68.868 -0.077 0.000 0.937 51 T HN 0.528 nan 8.240 nan 0.000 0.528 52 D N 2.261 122.569 120.400 -0.154 0.000 2.803 52 D HA -0.157 4.483 4.640 0.000 0.000 0.233 52 D C -0.137 176.017 176.300 -0.243 0.000 1.182 52 D CA 0.768 54.658 54.000 -0.184 0.000 0.726 52 D CB -0.674 40.110 40.800 -0.028 0.000 0.987 52 D HN 0.816 nan 8.370 nan 0.000 0.412 53 E N -0.238 119.716 120.200 -0.409 0.000 2.352 53 E HA 0.374 4.724 4.350 0.000 0.000 0.280 53 E C -0.993 175.407 176.600 -0.333 0.000 0.930 53 E CA -1.215 55.019 56.400 -0.277 0.000 0.765 53 E CB 0.979 30.585 29.700 -0.156 0.000 1.219 53 E HN 0.022 nan 8.360 nan 0.000 0.434 54 N N 1.546 120.148 118.700 -0.164 0.000 2.458 54 N HA 0.183 4.923 4.740 0.000 0.000 0.270 54 N C -0.819 174.666 175.510 -0.041 0.000 1.102 54 N CA -0.217 52.794 53.050 -0.064 0.000 0.967 54 N CB 1.828 40.339 38.487 0.041 0.000 1.078 54 N HN 0.266 nan 8.380 nan 0.000 0.471 55 V N 4.291 124.190 119.914 -0.024 0.000 2.370 55 V HA 0.383 4.503 4.120 0.000 0.000 0.279 55 V C 0.205 176.317 176.094 0.031 0.000 1.029 55 V CA -0.355 61.941 62.300 -0.007 0.000 0.870 55 V CB 0.891 32.704 31.823 -0.016 0.000 0.984 55 V HN 0.546 nan 8.190 nan 0.000 0.451 56 M N 6.102 125.722 119.600 0.035 0.000 2.393 56 M HA 0.581 5.061 4.480 0.000 0.000 0.316 56 M C -1.021 175.324 176.300 0.075 0.000 1.087 56 M CA -0.365 54.973 55.300 0.064 0.000 0.937 56 M CB 2.510 35.143 32.600 0.056 0.000 1.668 56 M HN 0.429 nan 8.290 nan 0.000 0.438 57 L N 4.070 125.370 121.223 0.128 0.000 2.333 57 L HA 0.595 4.935 4.340 0.000 0.000 0.280 57 L C -1.847 175.163 176.870 0.232 0.000 1.004 57 L CA -1.001 53.928 54.840 0.148 0.000 0.820 57 L CB 1.343 43.481 42.059 0.133 0.000 1.247 57 L HN 0.630 nan 8.230 nan 0.000 0.416 58 L N 4.678 126.028 121.223 0.212 0.000 2.272 58 L HA 0.541 4.881 4.340 0.000 0.000 0.289 58 L C 0.538 177.605 176.870 0.328 0.000 1.032 58 L CA 0.026 55.027 54.840 0.269 0.000 0.810 58 L CB 1.667 43.921 42.059 0.325 0.000 1.205 58 L HN 0.644 nan 8.230 nan 0.000 0.422 59 T N -1.130 113.621 114.554 0.328 0.000 2.927 59 T HA 0.760 5.110 4.350 0.000 0.000 0.286 59 T C 0.321 175.136 174.700 0.193 0.000 1.040 59 T CA -0.507 61.775 62.100 0.304 0.000 1.010 59 T CB 1.491 70.592 68.868 0.387 0.000 1.177 59 T HN 0.517 nan 8.240 nan 0.000 0.546 60 S N 0.236 116.008 115.700 0.121 0.000 2.641 60 S HA 0.365 4.835 4.470 0.000 0.000 0.261 60 S C -0.017 174.566 174.600 -0.029 0.000 1.257 60 S CA -0.611 57.588 58.200 -0.001 0.000 0.983 60 S CB 0.159 63.335 63.200 -0.040 0.000 0.990 60 S HN 0.853 nan 8.310 nan 0.000 0.572 61 D N 0.268 120.612 120.400 -0.094 0.000 2.360 61 D HA 0.490 5.130 4.640 0.000 0.000 0.242 61 D C 0.450 176.571 176.300 -0.298 0.000 1.184 61 D CA 0.198 54.113 54.000 -0.141 0.000 0.930 61 D CB 0.799 41.534 40.800 -0.109 0.000 1.161 61 D HN 0.852 nan 8.370 nan 0.000 0.447 62 A N 1.898 124.482 122.820 -0.393 0.000 2.448 62 A HA 0.287 4.607 4.320 0.000 0.000 0.239 62 A C -1.557 175.852 177.584 -0.293 0.000 1.080 62 A CA -0.618 51.077 52.037 -0.570 0.000 0.779 62 A CB -0.148 18.631 19.000 -0.368 0.000 1.026 62 A HN 0.641 nan 8.150 nan 0.000 0.499 63 P HA 0.128 nan 4.420 nan 0.000 0.249 63 P C 0.125 177.262 177.300 -0.272 0.000 1.583 63 P CA 0.097 63.039 63.100 -0.263 0.000 0.988 63 P CB 0.608 32.264 31.700 -0.073 0.000 1.530 64 E N 0.118 120.109 120.200 -0.347 0.000 2.024 64 E HA -0.070 4.280 4.350 0.000 0.000 0.190 64 E C 0.262 176.837 176.600 -0.041 0.000 0.974 64 E CA 0.779 57.085 56.400 -0.156 0.000 0.810 64 E CB -0.634 29.003 29.700 -0.105 0.000 0.775 64 E HN 0.199 nan 8.360 nan 0.000 0.453 65 Y N -0.057 120.276 120.300 0.054 0.000 3.790 65 Y HA -0.180 4.370 4.550 0.000 0.000 0.226 65 Y C 0.335 176.279 175.900 0.072 0.000 1.257 65 Y CA 0.096 58.244 58.100 0.080 0.000 1.765 65 Y CB -1.938 36.555 38.460 0.056 0.000 1.552 65 Y HN -0.096 nan 8.280 nan 0.000 0.650 66 K N 2.168 122.656 120.400 0.148 0.000 2.382 66 K HA 0.186 4.506 4.320 0.000 0.000 0.286 66 K C -2.383 174.322 176.600 0.175 0.000 1.062 66 K CA -1.489 54.876 56.287 0.130 0.000 1.000 66 K CB 0.458 33.007 32.500 0.080 0.000 0.954 66 K HN 0.038 nan 8.250 nan 0.000 0.470 67 P HA -0.060 nan 4.420 nan 0.000 0.265 67 P C -0.315 177.143 177.300 0.263 0.000 1.187 67 P CA 0.200 63.413 63.100 0.188 0.000 0.766 67 P CB 0.321 32.090 31.700 0.115 0.000 0.820 68 W N 3.786 125.116 121.300 0.051 0.000 2.804 68 W HA 0.554 5.214 4.660 0.000 0.000 0.205 68 W C -0.737 175.801 176.519 0.031 0.000 0.994 68 W CA 0.759 58.126 57.345 0.036 0.000 1.269 68 W CB 0.502 29.983 29.460 0.034 0.000 0.761 68 W HN 0.466 nan 8.180 nan 0.000 0.745 69 A N 0.927 123.703 122.820 -0.074 0.000 2.536 69 A HA 0.709 5.030 4.320 0.000 0.000 0.293 69 A C -2.454 175.084 177.584 -0.077 0.000 1.119 69 A CA -0.354 51.523 52.037 -0.266 0.000 0.654 69 A CB 1.192 19.878 19.000 -0.524 0.000 1.291 69 A HN 0.402 nan 8.150 nan 0.000 0.439 70 L N 0.002 121.167 121.223 -0.096 0.000 2.639 70 L HA 0.667 5.007 4.340 0.000 0.000 0.264 70 L C -1.769 175.074 176.870 -0.045 0.000 0.948 70 L CA -0.221 54.596 54.840 -0.038 0.000 0.912 70 L CB 1.630 43.668 42.059 -0.035 0.000 1.294 70 L HN 0.677 nan 8.230 nan 0.000 0.412 71 V N 5.889 125.793 119.914 -0.018 0.000 2.604 71 V HA 0.610 4.730 4.120 0.000 0.000 0.305 71 V C -0.424 175.662 176.094 -0.013 0.000 1.043 71 V CA -0.438 61.850 62.300 -0.019 0.000 0.888 71 V CB 2.005 33.824 31.823 -0.007 0.000 0.995 71 V HN 0.601 nan 8.190 nan 0.000 0.429 72 I N 3.634 124.191 120.570 -0.022 0.000 2.420 72 I HA 0.398 4.568 4.170 0.000 0.000 0.282 72 I C -0.136 175.964 176.117 -0.028 0.000 1.019 72 I CA 0.005 61.288 61.300 -0.028 0.000 1.130 72 I CB 1.597 39.575 38.000 -0.037 0.000 1.262 72 I HN 0.643 nan 8.210 nan 0.000 0.454 73 Q N 5.697 125.482 119.800 -0.025 0.000 2.314 73 Q HA 0.287 4.627 4.340 0.000 0.000 0.259 73 Q C -0.663 175.318 176.000 -0.031 0.000 0.951 73 Q CA -0.706 55.086 55.803 -0.018 0.000 0.909 73 Q CB 1.347 30.084 28.738 -0.001 0.000 1.236 73 Q HN 0.756 nan 8.270 nan 0.000 0.444 74 D N 1.409 121.792 120.400 -0.028 0.000 2.403 74 D HA 0.116 4.756 4.640 0.000 0.000 0.278 74 D C 0.626 176.917 176.300 -0.016 0.000 1.230 74 D CA -0.318 53.662 54.000 -0.033 0.000 1.062 74 D CB 0.292 41.075 40.800 -0.029 0.000 1.119 74 D HN 0.380 nan 8.370 nan 0.000 0.557 75 S N -0.867 114.826 115.700 -0.011 0.000 2.353 75 S HA -0.201 4.269 4.470 0.000 0.000 0.222 75 S C 1.652 176.258 174.600 0.010 0.000 1.035 75 S CA 1.380 59.584 58.200 0.006 0.000 1.025 75 S CB -0.683 62.521 63.200 0.006 0.000 0.902 75 S HN 0.473 nan 8.310 nan 0.000 0.440 76 N N 0.541 119.243 118.700 0.004 0.000 2.244 76 N HA -0.010 4.731 4.740 0.000 0.000 0.183 76 N C 1.059 176.574 175.510 0.007 0.000 1.016 76 N CA 1.153 54.206 53.050 0.006 0.000 0.866 76 N CB -0.122 38.366 38.487 0.002 0.000 0.980 76 N HN 0.550 nan 8.380 nan 0.000 0.430 77 G N 0.020 108.823 108.800 0.006 0.000 2.181 77 G HA2 -0.166 3.794 3.960 0.000 0.000 0.152 77 G HA3 -0.166 3.794 3.960 0.000 0.000 0.152 77 G C -0.671 174.231 174.900 0.003 0.000 1.026 77 G CA -0.417 44.687 45.100 0.008 0.000 0.699 77 G HN 0.347 nan 8.290 nan 0.000 0.497 78 E N 0.074 120.273 120.200 -0.002 0.000 2.231 78 E HA 0.473 4.823 4.350 0.000 0.000 0.277 78 E C -0.133 176.462 176.600 -0.009 0.000 0.999 78 E CA -0.680 55.717 56.400 -0.005 0.000 0.827 78 E CB 0.911 30.607 29.700 -0.007 0.000 1.101 78 E HN 0.439 nan 8.360 nan 0.000 0.393 79 N N 1.806 120.501 118.700 -0.009 0.000 2.443 79 N HA 0.229 4.969 4.740 0.000 0.000 0.295 79 N C -0.883 174.615 175.510 -0.020 0.000 1.076 79 N CA -0.764 52.278 53.050 -0.013 0.000 0.919 79 N CB 1.117 39.599 38.487 -0.008 0.000 1.176 79 N HN 0.109 nan 8.380 nan 0.000 0.487 80 K N 2.331 122.716 120.400 -0.026 0.000 2.533 80 K HA 0.302 4.622 4.320 0.000 0.000 0.207 80 K C -0.566 176.008 176.600 -0.042 0.000 1.052 80 K CA -0.544 55.724 56.287 -0.032 0.000 1.030 80 K CB 0.136 32.617 32.500 -0.032 0.000 1.522 80 K HN 0.462 nan 8.250 nan 0.000 0.543 81 I N 1.444 121.984 120.570 -0.050 0.000 2.892 81 I HA 0.011 4.181 4.170 0.000 0.000 0.287 81 I C 0.690 176.754 176.117 -0.088 0.000 1.205 81 I CA 0.667 61.922 61.300 -0.076 0.000 1.409 81 I CB 0.199 38.145 38.000 -0.089 0.000 1.367 81 I HN 0.102 nan 8.210 nan 0.000 0.597 82 K N 6.159 126.488 120.400 -0.118 0.000 2.588 82 K HA 0.320 4.640 4.320 0.000 0.000 0.250 82 K C -1.522 174.974 176.600 -0.173 0.000 0.972 82 K CA -0.643 55.575 56.287 -0.116 0.000 0.821 82 K CB 1.275 33.726 32.500 -0.081 0.000 1.249 82 K HN 0.411 nan 8.250 nan 0.000 0.442 83 M N 4.313 123.803 119.600 -0.183 0.000 2.233 83 M HA 0.390 4.870 4.480 0.000 0.000 0.350 83 M C 0.122 176.319 176.300 -0.172 0.000 1.176 83 M CA -0.315 54.837 55.300 -0.246 0.000 1.150 83 M CB 0.340 32.817 32.600 -0.206 0.000 1.530 83 M HN 0.679 nan 8.290 nan 0.000 0.459 84 L N 0.000 121.108 121.223 -0.192 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 84 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502