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 2zhx_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 0.000 175.486 175.510 -0.040 0.000 1.280 3 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 3 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 4 L N 0.151 121.323 121.223 -0.085 0.000 2.730 4 L HA 0.295 4.635 4.340 -0.000 0.000 0.236 4 L C 1.602 178.395 176.870 -0.129 0.000 1.061 4 L CA 0.813 55.574 54.840 -0.133 0.000 0.898 4 L CB -0.262 41.636 42.059 -0.267 0.000 1.270 4 L HN 0.732 nan 8.230 nan 0.000 0.500 5 S N -0.785 114.851 115.700 -0.107 0.000 2.419 5 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 5 S C 1.381 175.950 174.600 -0.052 0.000 1.016 5 S CA 1.284 59.438 58.200 -0.075 0.000 0.974 5 S CB -0.535 62.635 63.200 -0.052 0.000 0.786 5 S HN 0.433 nan 8.310 nan 0.000 0.492 6 D N 2.287 122.660 120.400 -0.044 0.000 2.157 6 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 6 D C 1.887 178.170 176.300 -0.029 0.000 1.004 6 D CA 1.831 55.813 54.000 -0.030 0.000 0.854 6 D CB -0.504 40.282 40.800 -0.024 0.000 0.936 6 D HN 0.765 nan 8.370 nan 0.000 0.446 7 I N -1.321 119.227 120.570 -0.035 0.000 2.676 7 I HA -0.111 4.059 4.170 -0.000 0.000 0.259 7 I C 2.111 178.211 176.117 -0.028 0.000 1.194 7 I CA 0.681 61.964 61.300 -0.028 0.000 1.473 7 I CB -0.086 37.899 38.000 -0.025 0.000 1.096 7 I HN -0.118 nan 8.210 nan 0.000 0.443 8 I N 1.563 122.112 120.570 -0.035 0.000 2.163 8 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 8 I C 2.662 178.765 176.117 -0.023 0.000 1.081 8 I CA 1.872 63.156 61.300 -0.027 0.000 1.353 8 I CB -0.558 37.426 38.000 -0.027 0.000 1.054 8 I HN 0.358 nan 8.210 nan 0.000 0.407 9 E N 1.346 121.531 120.200 -0.024 0.000 2.267 9 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 9 E C 2.116 178.705 176.600 -0.019 0.000 0.998 9 E CA 1.200 57.587 56.400 -0.021 0.000 0.830 9 E CB 0.087 29.775 29.700 -0.021 0.000 0.751 9 E HN 0.375 nan 8.360 nan 0.000 0.491 10 K N 0.392 120.781 120.400 -0.018 0.000 2.044 10 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 10 K C 1.860 178.450 176.600 -0.016 0.000 1.045 10 K CA 1.142 57.420 56.287 -0.016 0.000 0.951 10 K CB 0.078 32.570 32.500 -0.014 0.000 0.738 10 K HN -0.100 nan 8.250 nan 0.000 0.443 11 E N -0.189 120.001 120.200 -0.017 0.000 2.418 11 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 11 E C 0.805 177.393 176.600 -0.019 0.000 1.026 11 E CA 1.405 57.794 56.400 -0.018 0.000 0.862 11 E CB 0.390 30.079 29.700 -0.018 0.000 0.799 11 E HN 0.583 nan 8.360 nan 0.000 0.518 12 T N -6.365 108.178 114.554 -0.019 0.000 3.092 12 T HA 0.242 4.591 4.350 -0.000 0.000 0.273 12 T C 1.189 175.876 174.700 -0.021 0.000 0.898 12 T CA 0.027 62.115 62.100 -0.020 0.000 0.868 12 T CB 0.410 69.265 68.868 -0.021 0.000 1.228 12 T HN 0.129 nan 8.240 nan 0.000 0.555 13 G N 1.649 110.437 108.800 -0.020 0.000 2.333 13 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.296 13 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.296 13 G C -0.343 174.543 174.900 -0.023 0.000 1.059 13 G CA 0.204 45.292 45.100 -0.020 0.000 1.050 13 G HN 0.718 nan 8.290 nan 0.000 0.508 14 K N -0.063 120.322 120.400 -0.025 0.000 2.471 14 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 14 K C 0.279 176.862 176.600 -0.028 0.000 0.938 14 K CA -0.675 55.594 56.287 -0.030 0.000 0.796 14 K CB 1.037 33.515 32.500 -0.037 0.000 1.161 14 K HN 0.119 nan 8.250 nan 0.000 0.425 15 Q N 4.170 123.954 119.800 -0.028 0.000 2.815 15 Q HA 0.200 4.539 4.340 -0.000 0.000 0.235 15 Q C -0.499 175.488 176.000 -0.023 0.000 1.354 15 Q CA 0.131 55.920 55.803 -0.023 0.000 0.953 15 Q CB -0.185 28.540 28.738 -0.020 0.000 1.613 15 Q HN 0.446 nan 8.270 nan 0.000 0.572 16 L N 0.665 121.875 121.223 -0.021 0.000 2.341 16 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 16 L C -0.242 176.625 176.870 -0.005 0.000 1.009 16 L CA -1.200 53.631 54.840 -0.015 0.000 0.819 16 L CB 2.235 44.283 42.059 -0.019 0.000 1.323 16 L HN 0.009 nan 8.230 nan 0.000 0.425 17 V N 3.068 122.987 119.914 0.008 0.000 2.347 17 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 17 V C 0.361 176.471 176.094 0.026 0.000 1.021 17 V CA -0.574 61.733 62.300 0.012 0.000 0.847 17 V CB 1.332 33.164 31.823 0.015 0.000 0.990 17 V HN 0.490 nan 8.190 nan 0.000 0.444 18 I N 4.206 124.787 120.570 0.018 0.000 2.752 18 I HA -0.018 4.152 4.170 -0.000 0.000 0.289 18 I C 1.303 177.444 176.117 0.041 0.000 1.197 18 I CA 0.777 62.101 61.300 0.040 0.000 1.432 18 I CB 0.621 38.646 38.000 0.041 0.000 1.359 18 I HN 0.764 nan 8.210 nan 0.000 0.571 19 Q N 4.884 124.713 119.800 0.049 0.000 2.316 19 Q HA 0.135 4.475 4.340 -0.000 0.000 0.235 19 Q C -0.548 175.465 176.000 0.022 0.000 0.863 19 Q CA 0.179 56.003 55.803 0.034 0.000 0.939 19 Q CB 0.749 29.509 28.738 0.036 0.000 1.108 19 Q HN 0.753 nan 8.270 nan 0.000 0.522 20 E N -0.584 119.630 120.200 0.024 0.000 2.378 20 E HA 0.451 4.801 4.350 -0.000 0.000 0.283 20 E C -1.420 175.166 176.600 -0.023 0.000 0.979 20 E CA -0.718 55.681 56.400 -0.001 0.000 0.795 20 E CB 1.623 31.321 29.700 -0.004 0.000 1.221 20 E HN -0.216 nan 8.360 nan 0.000 0.428 21 S N 3.050 118.704 115.700 -0.076 0.000 2.718 21 S HA 0.367 4.837 4.470 -0.000 0.000 0.294 21 S C -0.290 174.213 174.600 -0.161 0.000 1.157 21 S CA -0.764 57.306 58.200 -0.217 0.000 1.121 21 S CB 0.228 63.223 63.200 -0.343 0.000 1.015 21 S HN 0.425 nan 8.310 nan 0.000 0.479 22 I N 3.442 123.935 120.570 -0.128 0.000 2.342 22 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 22 I C -0.052 176.017 176.117 -0.081 0.000 1.010 22 I CA -0.856 60.398 61.300 -0.077 0.000 1.308 22 I CB 0.792 38.767 38.000 -0.042 0.000 1.400 22 I HN 0.497 nan 8.210 nan 0.000 0.488 23 L N 8.497 129.683 121.223 -0.061 0.000 2.281 23 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 23 L C -0.363 176.483 176.870 -0.040 0.000 1.074 23 L CA 0.336 55.145 54.840 -0.051 0.000 0.817 23 L CB 0.417 42.453 42.059 -0.039 0.000 1.168 23 L HN 0.506 nan 8.230 nan 0.000 0.434 24 M N 5.333 124.909 119.600 -0.041 0.000 2.602 24 M HA 0.461 4.941 4.480 -0.000 0.000 0.312 24 M C -0.791 175.478 176.300 -0.051 0.000 1.181 24 M CA -0.796 54.482 55.300 -0.035 0.000 0.910 24 M CB 1.982 34.570 32.600 -0.021 0.000 1.723 24 M HN 0.392 nan 8.290 nan 0.000 0.459 25 L N 2.482 123.678 121.223 -0.045 0.000 2.453 25 L HA 0.223 4.563 4.340 -0.000 0.000 0.261 25 L C -1.287 175.543 176.870 -0.068 0.000 1.179 25 L CA -1.695 53.111 54.840 -0.056 0.000 0.813 25 L CB 0.084 42.118 42.059 -0.040 0.000 1.110 25 L HN 0.450 nan 8.230 nan 0.000 0.466 26 P HA -0.262 nan 4.420 nan 0.000 0.217 26 P C 1.228 178.504 177.300 -0.040 0.000 1.158 26 P CA 1.479 64.521 63.100 -0.097 0.000 0.887 26 P CB 0.176 31.818 31.700 -0.097 0.000 0.792 27 E N -0.075 120.109 120.200 -0.027 0.000 2.147 27 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 27 E C 1.868 178.469 176.600 0.003 0.000 1.005 27 E CA 1.471 57.867 56.400 -0.007 0.000 0.810 27 E CB -0.087 29.608 29.700 -0.009 0.000 0.736 27 E HN 0.460 nan 8.360 nan 0.000 0.460 28 E N -0.645 119.554 120.200 -0.002 0.000 2.170 28 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 28 E C 2.155 178.771 176.600 0.026 0.000 0.981 28 E CA 0.769 57.174 56.400 0.008 0.000 0.830 28 E CB 0.280 29.981 29.700 0.001 0.000 0.775 28 E HN 0.135 nan 8.360 nan 0.000 0.470 29 V N 1.899 121.829 119.914 0.027 0.000 2.346 29 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 29 V C 2.463 178.623 176.094 0.111 0.000 1.037 29 V CA 1.845 64.190 62.300 0.074 0.000 1.029 29 V CB -0.491 31.369 31.823 0.062 0.000 0.663 29 V HN 0.271 nan 8.190 nan 0.000 0.454 30 E N 0.842 121.098 120.200 0.092 0.000 2.068 30 E HA -0.377 3.973 4.350 -0.000 0.000 0.207 30 E C 2.176 178.825 176.600 0.082 0.000 1.032 30 E CA 2.318 58.781 56.400 0.106 0.000 0.839 30 E CB -0.327 29.415 29.700 0.069 0.000 0.758 30 E HN 0.671 nan 8.360 nan 0.000 0.457 31 E N -0.673 119.560 120.200 0.056 0.000 2.196 31 E HA -0.295 4.055 4.350 -0.000 0.000 0.222 31 E C 2.011 178.639 176.600 0.048 0.000 1.072 31 E CA 2.625 59.051 56.400 0.043 0.000 0.902 31 E CB -0.022 29.698 29.700 0.033 0.000 0.780 31 E HN 0.320 nan 8.360 nan 0.000 0.467 32 V N 0.200 120.149 119.914 0.058 0.000 2.685 32 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 32 V C 2.122 178.252 176.094 0.060 0.000 1.054 32 V CA 1.026 63.359 62.300 0.055 0.000 1.076 32 V CB -0.059 31.800 31.823 0.059 0.000 0.725 32 V HN 0.298 nan 8.190 nan 0.000 0.467 33 I N 0.552 121.176 120.570 0.089 0.000 3.645 33 I HA 0.253 4.423 4.170 -0.000 0.000 0.300 33 I C 1.739 177.887 176.117 0.052 0.000 1.260 33 I CA 1.002 62.347 61.300 0.076 0.000 1.365 33 I CB -0.135 37.948 38.000 0.138 0.000 1.077 33 I HN 0.519 nan 8.210 nan 0.000 0.439 34 G N 2.560 111.403 108.800 0.071 0.000 2.198 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 34 G C -0.215 174.726 174.900 0.068 0.000 1.042 34 G CA 0.074 45.206 45.100 0.054 0.000 0.791 34 G HN 0.563 nan 8.290 nan 0.000 0.502 35 N N -0.783 117.998 118.700 0.136 0.000 2.616 35 N HA 0.265 5.005 4.740 -0.000 0.000 0.281 35 N C -0.586 175.123 175.510 0.330 0.000 1.145 35 N CA -0.815 52.356 53.050 0.202 0.000 0.919 35 N CB 1.376 39.958 38.487 0.157 0.000 1.509 35 N HN 0.269 nan 8.380 nan 0.000 0.537 36 K N 3.149 123.673 120.400 0.207 0.000 2.379 36 K HA 0.271 4.591 4.320 -0.000 0.000 0.284 36 K C -2.137 174.550 176.600 0.145 0.000 1.044 36 K CA -1.164 55.206 56.287 0.138 0.000 0.974 36 K CB 0.557 33.097 32.500 0.067 0.000 0.962 36 K HN 0.275 nan 8.250 nan 0.000 0.474 37 P HA 0.120 nan 4.420 nan 0.000 0.279 37 P C 0.036 177.208 177.300 -0.215 0.000 1.276 37 P CA -0.400 62.496 63.100 -0.340 0.000 0.801 37 P CB 0.863 31.900 31.700 -1.104 0.000 1.127 38 E N -0.283 119.781 120.200 -0.227 0.000 1.999 38 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 38 E C 1.015 177.535 176.600 -0.133 0.000 0.995 38 E CA 1.304 57.630 56.400 -0.124 0.000 0.825 38 E CB -0.573 29.072 29.700 -0.090 0.000 0.777 38 E HN 0.435 nan 8.360 nan 0.000 0.459 39 S N -0.119 115.481 115.700 -0.167 0.000 2.748 39 S HA 0.147 4.617 4.470 -0.000 0.000 0.299 39 S C -0.279 174.216 174.600 -0.175 0.000 1.119 39 S CA -0.917 57.201 58.200 -0.136 0.000 0.997 39 S CB 0.606 63.744 63.200 -0.104 0.000 1.223 39 S HN -0.056 nan 8.310 nan 0.000 0.541 40 D N 0.625 120.949 120.400 -0.128 0.000 2.319 40 D HA 0.201 4.841 4.640 -0.000 0.000 0.235 40 D C -0.281 175.930 176.300 -0.149 0.000 1.304 40 D CA 0.852 54.779 54.000 -0.122 0.000 0.894 40 D CB 0.127 40.880 40.800 -0.078 0.000 1.183 40 D HN 0.432 nan 8.370 nan 0.000 0.472 41 I N 0.598 121.094 120.570 -0.123 0.000 2.571 41 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 41 I C -0.555 175.534 176.117 -0.046 0.000 1.115 41 I CA -0.667 60.571 61.300 -0.104 0.000 1.045 41 I CB 1.801 39.704 38.000 -0.162 0.000 1.238 41 I HN 0.003 nan 8.210 nan 0.000 0.424 42 L N 6.536 127.751 121.223 -0.013 0.000 2.313 42 L HA 0.334 4.674 4.340 -0.000 0.000 0.282 42 L C -0.340 176.478 176.870 -0.088 0.000 1.092 42 L CA -0.635 54.144 54.840 -0.102 0.000 0.831 42 L CB 1.163 43.116 42.059 -0.178 0.000 1.159 42 L HN 0.289 nan 8.230 nan 0.000 0.442 43 V N 3.354 123.204 119.914 -0.106 0.000 2.288 43 V HA 0.152 4.271 4.120 -0.000 0.000 0.266 43 V C -0.198 175.860 176.094 -0.059 0.000 1.048 43 V CA -0.703 61.596 62.300 -0.003 0.000 0.842 43 V CB -0.071 31.765 31.823 0.022 0.000 1.064 43 V HN 0.573 nan 8.190 nan 0.000 0.472 44 H N 1.946 121.038 119.070 0.037 0.000 2.646 44 H HA 0.543 5.099 4.556 -0.000 0.000 0.325 44 H C 0.347 175.689 175.328 0.023 0.000 1.075 44 H CA 0.062 56.118 56.048 0.013 0.000 1.421 44 H CB 0.810 30.566 29.762 -0.011 0.000 1.461 44 H HN 0.551 nan 8.280 nan 0.000 0.525 45 T N 2.333 116.961 114.554 0.122 0.000 2.841 45 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 45 T C -0.278 174.477 174.700 0.092 0.000 0.991 45 T CA -0.825 61.332 62.100 0.095 0.000 0.966 45 T CB 1.392 70.301 68.868 0.068 0.000 0.962 45 T HN 0.740 nan 8.240 nan 0.000 0.438 46 A N 2.583 125.460 122.820 0.094 0.000 2.354 46 A HA 0.833 5.153 4.320 -0.000 0.000 0.321 46 A C -1.774 175.902 177.584 0.153 0.000 1.125 46 A CA -0.783 51.312 52.037 0.097 0.000 0.799 46 A CB 1.284 20.318 19.000 0.056 0.000 1.293 46 A HN 0.810 nan 8.150 nan 0.000 0.452 47 Y N 1.011 121.316 120.300 0.009 0.000 2.341 47 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 47 Y C -0.698 175.205 175.900 0.004 0.000 0.965 47 Y CA -1.087 57.017 58.100 0.007 0.000 1.108 47 Y CB 1.658 40.121 38.460 0.006 0.000 1.180 47 Y HN 0.647 nan 8.280 nan 0.000 0.458 48 D N 5.234 125.222 120.400 -0.687 0.000 2.479 48 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 48 D C -0.518 175.217 176.300 -0.940 0.000 1.131 48 D CA -0.173 53.471 54.000 -0.595 0.000 0.916 48 D CB 0.598 41.212 40.800 -0.310 0.000 1.022 48 D HN 0.681 nan 8.370 nan 0.000 0.515 49 E N 2.245 122.034 120.200 -0.684 0.000 2.346 49 E HA 0.086 4.436 4.350 -0.000 0.000 0.317 49 E C 0.185 176.688 176.600 -0.162 0.000 1.404 49 E CA -0.001 56.193 56.400 -0.343 0.000 1.534 49 E CB -0.640 29.066 29.700 0.011 0.000 1.309 49 E HN 0.296 nan 8.360 nan 0.000 0.499 50 S N -0.279 115.311 115.700 -0.185 0.000 2.079 50 S HA -0.071 4.399 4.470 -0.000 0.000 0.237 50 S C 1.101 175.650 174.600 -0.084 0.000 0.900 50 S CA 0.253 58.395 58.200 -0.096 0.000 1.599 50 S CB -0.502 62.646 63.200 -0.086 0.000 1.167 50 S HN 0.303 nan 8.310 nan 0.000 0.551 51 T N -1.711 112.770 114.554 -0.122 0.000 2.986 51 T HA 0.310 4.660 4.350 -0.000 0.000 0.264 51 T C 0.200 174.863 174.700 -0.061 0.000 0.964 51 T CA 0.950 63.002 62.100 -0.079 0.000 0.895 51 T CB 0.157 68.976 68.868 -0.083 0.000 1.163 51 T HN 0.301 nan 8.240 nan 0.000 0.517 52 D N 1.582 121.918 120.400 -0.105 0.000 2.746 52 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 52 D C -0.647 175.690 176.300 0.062 0.000 1.129 52 D CA 0.709 54.721 54.000 0.020 0.000 0.691 52 D CB -1.462 39.396 40.800 0.097 0.000 1.077 52 D HN 0.807 nan 8.370 nan 0.000 0.432 53 E N -0.056 120.108 120.200 -0.060 0.000 2.195 53 E HA 0.477 4.827 4.350 -0.000 0.000 0.271 53 E C -0.203 176.448 176.600 0.085 0.000 0.923 53 E CA -1.081 55.329 56.400 0.017 0.000 0.790 53 E CB 0.790 30.475 29.700 -0.026 0.000 1.155 53 E HN 0.103 nan 8.360 nan 0.000 0.402 54 N N 1.169 119.951 118.700 0.137 0.000 2.419 54 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 54 N C -1.162 174.399 175.510 0.084 0.000 1.031 54 N CA -0.258 52.887 53.050 0.157 0.000 0.951 54 N CB 1.414 39.978 38.487 0.129 0.000 1.101 54 N HN 0.125 nan 8.380 nan 0.000 0.488 55 V N 3.866 123.826 119.914 0.076 0.000 2.347 55 V HA 0.405 4.525 4.120 -0.000 0.000 0.280 55 V C 0.170 176.301 176.094 0.062 0.000 1.021 55 V CA -0.449 61.879 62.300 0.047 0.000 0.847 55 V CB 0.717 32.550 31.823 0.017 0.000 0.990 55 V HN 0.540 nan 8.190 nan 0.000 0.444 56 M N 5.836 125.474 119.600 0.062 0.000 2.227 56 M HA 0.533 5.013 4.480 -0.000 0.000 0.335 56 M C -1.174 175.181 176.300 0.091 0.000 1.053 56 M CA -0.683 54.667 55.300 0.084 0.000 0.973 56 M CB 2.019 34.669 32.600 0.084 0.000 1.623 56 M HN 0.429 nan 8.290 nan 0.000 0.434 57 L N 5.249 126.548 121.223 0.126 0.000 2.316 57 L HA 0.571 4.911 4.340 -0.000 0.000 0.280 57 L C -1.605 175.418 176.870 0.254 0.000 1.006 57 L CA -0.507 54.413 54.840 0.133 0.000 0.836 57 L CB 0.963 43.047 42.059 0.041 0.000 1.221 57 L HN 0.539 nan 8.230 nan 0.000 0.418 58 L N 4.703 126.077 121.223 0.252 0.000 2.312 58 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 58 L C 0.671 177.756 176.870 0.359 0.000 1.070 58 L CA 0.170 55.204 54.840 0.324 0.000 0.805 58 L CB 1.634 43.931 42.059 0.397 0.000 1.174 58 L HN 0.818 nan 8.230 nan 0.000 0.434 59 T N -1.685 113.066 114.554 0.328 0.000 2.754 59 T HA 0.632 4.981 4.350 -0.000 0.000 0.296 59 T C -0.058 174.745 174.700 0.171 0.000 1.205 59 T CA -0.424 61.851 62.100 0.291 0.000 1.009 59 T CB 1.064 70.132 68.868 0.334 0.000 1.368 59 T HN 0.564 nan 8.240 nan 0.000 0.509 60 S N 0.750 116.526 115.700 0.127 0.000 2.587 60 S HA 0.279 4.749 4.470 -0.000 0.000 0.260 60 S C 0.253 174.895 174.600 0.070 0.000 1.353 60 S CA -0.474 57.747 58.200 0.035 0.000 0.995 60 S CB -0.101 63.108 63.200 0.015 0.000 0.912 60 S HN 0.863 nan 8.310 nan 0.000 0.568 61 D N 0.246 120.643 120.400 -0.005 0.000 2.278 61 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 61 D C 1.642 177.908 176.300 -0.058 0.000 1.347 61 D CA 0.590 54.584 54.000 -0.011 0.000 0.945 61 D CB 0.103 40.876 40.800 -0.045 0.000 1.175 61 D HN 0.661 nan 8.370 nan 0.000 0.519 62 A N 1.182 123.970 122.820 -0.052 0.000 1.893 62 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 62 A C -0.612 176.678 177.584 -0.491 0.000 1.309 62 A CA 2.940 54.903 52.037 -0.124 0.000 0.681 62 A CB -2.149 16.826 19.000 -0.041 0.000 0.842 62 A HN 0.651 nan 8.150 nan 0.000 0.468 63 P HA -0.073 nan 4.420 nan 0.000 0.213 63 P C 0.583 177.598 177.300 -0.474 0.000 1.170 63 P CA 1.271 64.168 63.100 -0.338 0.000 0.889 63 P CB -0.270 31.328 31.700 -0.170 0.000 0.782 64 E N -0.278 119.722 120.200 -0.333 0.000 2.152 64 E HA 0.062 4.412 4.350 -0.000 0.000 0.285 64 E C -0.903 175.562 176.600 -0.225 0.000 1.043 64 E CA -0.618 55.648 56.400 -0.223 0.000 0.839 64 E CB 0.139 29.781 29.700 -0.096 0.000 1.069 64 E HN 0.100 nan 8.360 nan 0.000 0.399 65 Y N 4.255 124.579 120.300 0.041 0.000 2.736 65 Y HA 0.173 4.723 4.550 -0.000 0.000 0.339 65 Y C 0.472 176.399 175.900 0.045 0.000 1.301 65 Y CA -0.432 57.702 58.100 0.057 0.000 1.676 65 Y CB 0.153 38.637 38.460 0.041 0.000 1.725 65 Y HN 0.283 nan 8.280 nan 0.000 0.466 66 K N 3.579 124.075 120.400 0.161 0.000 2.276 66 K HA 0.284 4.604 4.320 -0.000 0.000 0.285 66 K C -2.719 173.982 176.600 0.169 0.000 1.062 66 K CA -1.880 54.485 56.287 0.130 0.000 0.918 66 K CB 0.799 33.355 32.500 0.093 0.000 1.055 66 K HN 0.161 nan 8.250 nan 0.000 0.477 67 P HA -0.095 nan 4.420 nan 0.000 0.267 67 P C -0.737 176.718 177.300 0.259 0.000 1.201 67 P CA 0.169 63.364 63.100 0.159 0.000 0.775 67 P CB 0.306 32.059 31.700 0.087 0.000 0.854 68 W N 2.508 123.833 121.300 0.043 0.000 3.184 68 W HA 0.513 5.173 4.660 -0.000 0.000 0.182 68 W C -1.037 175.500 176.519 0.031 0.000 0.992 68 W CA 0.838 58.205 57.345 0.037 0.000 1.342 68 W CB 0.514 30.000 29.460 0.044 0.000 0.673 68 W HN 0.477 nan 8.180 nan 0.000 0.830 69 A N 1.597 124.428 122.820 0.017 0.000 2.604 69 A HA 0.600 4.920 4.320 -0.000 0.000 0.295 69 A C -2.435 175.149 177.584 0.000 0.000 1.067 69 A CA -0.577 51.364 52.037 -0.159 0.000 0.683 69 A CB 1.090 19.901 19.000 -0.315 0.000 1.281 69 A HN 0.255 nan 8.150 nan 0.000 0.407 70 L N 2.100 123.301 121.223 -0.036 0.000 2.341 70 L HA 0.795 5.135 4.340 -0.000 0.000 0.278 70 L C -1.469 175.398 176.870 -0.005 0.000 1.005 70 L CA -0.814 54.026 54.840 0.000 0.000 0.818 70 L CB 1.666 43.718 42.059 -0.011 0.000 1.259 70 L HN 0.545 nan 8.230 nan 0.000 0.418 71 V N 5.999 125.926 119.914 0.022 0.000 2.540 71 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 71 V C -0.133 175.975 176.094 0.023 0.000 1.035 71 V CA -0.452 61.860 62.300 0.020 0.000 0.873 71 V CB 2.031 33.877 31.823 0.039 0.000 0.992 71 V HN 0.552 nan 8.190 nan 0.000 0.428 72 I N 4.100 124.678 120.570 0.014 0.000 2.382 72 I HA 0.443 4.612 4.170 -0.000 0.000 0.285 72 I C -0.250 175.880 176.117 0.021 0.000 1.007 72 I CA -0.360 60.949 61.300 0.016 0.000 1.142 72 I CB 1.709 39.710 38.000 0.003 0.000 1.289 72 I HN 0.642 nan 8.210 nan 0.000 0.453 73 Q N 5.461 125.281 119.800 0.033 0.000 2.278 73 Q HA 0.232 4.572 4.340 -0.000 0.000 0.257 73 Q C -0.917 175.108 176.000 0.041 0.000 0.928 73 Q CA -0.739 55.087 55.803 0.038 0.000 0.932 73 Q CB 1.596 30.364 28.738 0.049 0.000 1.221 73 Q HN 0.688 nan 8.270 nan 0.000 0.434 74 D N 0.929 121.348 120.400 0.032 0.000 2.437 74 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 74 D C 0.677 177.002 176.300 0.042 0.000 1.118 74 D CA -0.264 53.756 54.000 0.033 0.000 1.017 74 D CB 0.748 41.559 40.800 0.019 0.000 1.120 74 D HN 0.501 nan 8.370 nan 0.000 0.541 75 S N 0.003 115.729 115.700 0.043 0.000 2.441 75 S HA -0.262 4.208 4.470 -0.000 0.000 0.242 75 S C 1.163 175.783 174.600 0.032 0.000 1.018 75 S CA 1.062 59.289 58.200 0.045 0.000 0.988 75 S CB -0.585 62.640 63.200 0.041 0.000 0.778 75 S HN 0.525 nan 8.310 nan 0.000 0.498 76 N N 1.037 119.752 118.700 0.025 0.000 2.409 76 N HA 0.211 4.951 4.740 -0.000 0.000 0.174 76 N C 1.477 176.999 175.510 0.019 0.000 1.037 76 N CA 1.020 54.081 53.050 0.019 0.000 0.898 76 N CB 0.176 38.671 38.487 0.014 0.000 1.010 76 N HN 0.654 nan 8.380 nan 0.000 0.445 77 G N 1.004 109.817 108.800 0.022 0.000 2.229 77 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.189 77 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.189 77 G C -0.299 174.613 174.900 0.020 0.000 1.000 77 G CA 0.011 45.124 45.100 0.022 0.000 0.663 77 G HN 0.496 nan 8.290 nan 0.000 0.493 78 E N 1.148 121.358 120.200 0.017 0.000 2.338 78 E HA 0.555 4.905 4.350 -0.000 0.000 0.272 78 E C -0.545 176.064 176.600 0.015 0.000 1.029 78 E CA -0.652 55.756 56.400 0.014 0.000 0.872 78 E CB 0.704 30.409 29.700 0.010 0.000 1.015 78 E HN 0.169 nan 8.360 nan 0.000 0.417 79 N N 2.743 121.451 118.700 0.013 0.000 2.421 79 N HA 0.212 4.952 4.740 -0.000 0.000 0.285 79 N C -1.161 174.352 175.510 0.004 0.000 1.027 79 N CA -0.807 52.251 53.050 0.013 0.000 0.918 79 N CB 1.447 39.944 38.487 0.017 0.000 1.152 79 N HN 0.330 nan 8.380 nan 0.000 0.485 80 K N 1.861 122.261 120.400 0.000 0.000 2.292 80 K HA 0.460 4.779 4.320 -0.000 0.000 0.270 80 K C -0.151 176.440 176.600 -0.015 0.000 1.062 80 K CA -0.043 56.239 56.287 -0.009 0.000 0.916 80 K CB 0.862 33.356 32.500 -0.010 0.000 1.166 80 K HN 0.445 nan 8.250 nan 0.000 0.458 81 I N 2.477 123.032 120.570 -0.025 0.000 2.385 81 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 81 I C -0.081 175.997 176.117 -0.065 0.000 0.988 81 I CA -0.582 60.692 61.300 -0.043 0.000 1.265 81 I CB 1.301 39.273 38.000 -0.048 0.000 1.388 81 I HN 0.410 nan 8.210 nan 0.000 0.480 82 K N 7.305 127.655 120.400 -0.085 0.000 2.578 82 K HA 0.410 4.730 4.320 -0.000 0.000 0.250 82 K C -1.076 175.429 176.600 -0.159 0.000 0.955 82 K CA -0.775 55.452 56.287 -0.101 0.000 0.825 82 K CB 1.151 33.609 32.500 -0.069 0.000 1.151 82 K HN 0.429 nan 8.250 nan 0.000 0.432 83 M N 4.521 123.996 119.600 -0.208 0.000 2.238 83 M HA 0.239 4.719 4.480 -0.000 0.000 0.347 83 M C 0.068 176.239 176.300 -0.216 0.000 1.173 83 M CA 0.015 55.123 55.300 -0.319 0.000 1.147 83 M CB 0.058 32.457 32.600 -0.335 0.000 1.547 83 M HN 0.603 nan 8.290 nan 0.000 0.455 84 L N 0.000 121.088 121.223 -0.224 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 84 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502