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 2wz7_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVEDRVTQLE RISNAHSQLL TQLQQQLSDN QSDIDSLRGQ IQENQYQLNQ DATA SEQUENCE VVERQKQILL QIDSLSS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 4 V N 2.505 122.416 119.914 -0.004 0.000 2.250 4 V HA -0.234 3.887 4.120 0.000 0.000 0.250 4 V C 2.192 178.283 176.094 -0.006 0.000 1.060 4 V CA 2.793 65.090 62.300 -0.004 0.000 1.030 4 V CB -0.628 31.193 31.823 -0.004 0.000 0.643 4 V HN 0.501 nan 8.190 nan 0.000 0.445 5 E N -0.234 119.963 120.200 -0.005 0.000 2.130 5 E HA -0.244 4.106 4.350 0.000 0.000 0.196 5 E C 1.898 178.494 176.600 -0.008 0.000 0.998 5 E CA 1.774 58.170 56.400 -0.006 0.000 0.806 5 E CB -0.233 29.464 29.700 -0.005 0.000 0.738 5 E HN 0.637 nan 8.360 nan 0.000 0.459 6 D N -0.596 119.800 120.400 -0.008 0.000 2.137 6 D HA -0.023 4.617 4.640 0.000 0.000 0.202 6 D C 1.926 178.219 176.300 -0.011 0.000 0.970 6 D CA 0.693 54.688 54.000 -0.009 0.000 0.837 6 D CB -0.110 40.685 40.800 -0.007 0.000 0.981 6 D HN 0.052 nan 8.370 nan 0.000 0.475 7 R N 0.403 120.897 120.500 -0.010 0.000 2.073 7 R HA -0.065 4.275 4.340 0.000 0.000 0.234 7 R C 2.390 178.681 176.300 -0.014 0.000 1.134 7 R CA 0.692 56.785 56.100 -0.011 0.000 0.952 7 R CB -0.513 29.782 30.300 -0.008 0.000 0.850 7 R HN 0.038 nan 8.270 nan 0.000 0.433 8 V N 0.583 120.489 119.914 -0.013 0.000 2.287 8 V HA -0.286 3.834 4.120 0.000 0.000 0.248 8 V C 2.122 178.205 176.094 -0.018 0.000 1.053 8 V CA 2.331 64.623 62.300 -0.014 0.000 1.027 8 V CB -0.596 31.221 31.823 -0.010 0.000 0.646 8 V HN 0.452 nan 8.190 nan 0.000 0.447 9 T N -0.865 113.679 114.554 -0.017 0.000 2.720 9 T HA -0.310 4.040 4.350 0.000 0.000 0.268 9 T C 1.936 176.620 174.700 -0.026 0.000 1.037 9 T CA 1.942 64.031 62.100 -0.019 0.000 1.144 9 T CB -0.295 68.564 68.868 -0.015 0.000 0.864 9 T HN 0.403 nan 8.240 nan 0.000 0.444 10 Q N 0.474 120.258 119.800 -0.026 0.000 2.096 10 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 10 Q C 1.986 177.956 176.000 -0.050 0.000 0.982 10 Q CA 1.345 57.127 55.803 -0.034 0.000 0.850 10 Q CB -0.648 28.074 28.738 -0.027 0.000 0.901 10 Q HN 0.349 nan 8.270 nan 0.000 0.422 11 L N 0.483 121.679 121.223 -0.045 0.000 2.093 11 L HA -0.117 4.223 4.340 0.000 0.000 0.208 11 L C 2.036 178.864 176.870 -0.069 0.000 1.085 11 L CA 1.839 56.645 54.840 -0.057 0.000 0.755 11 L CB -0.595 41.442 42.059 -0.036 0.000 0.904 11 L HN 0.302 nan 8.230 nan 0.000 0.435 12 E N -1.126 119.045 120.200 -0.049 0.000 2.152 12 E HA -0.161 4.189 4.350 0.000 0.000 0.192 12 E C 2.322 178.889 176.600 -0.054 0.000 0.983 12 E CA 0.610 56.984 56.400 -0.044 0.000 0.818 12 E CB -0.061 29.623 29.700 -0.028 0.000 0.758 12 E HN 0.399 nan 8.360 nan 0.000 0.467 13 R N 0.485 120.951 120.500 -0.058 0.000 2.066 13 R HA -0.069 4.272 4.340 0.000 0.000 0.232 13 R C 2.386 178.627 176.300 -0.099 0.000 1.131 13 R CA 1.018 57.082 56.100 -0.060 0.000 0.955 13 R CB -0.110 30.162 30.300 -0.046 0.000 0.851 13 R HN 0.158 nan 8.270 nan 0.000 0.432 14 I N 0.149 120.627 120.570 -0.153 0.000 2.252 14 I HA -0.243 3.927 4.170 0.000 0.000 0.245 14 I C 2.512 178.346 176.117 -0.472 0.000 1.102 14 I CA 1.115 62.233 61.300 -0.303 0.000 1.385 14 I CB -1.046 36.766 38.000 -0.313 0.000 1.064 14 I HN 0.210 nan 8.210 nan 0.000 0.414 15 S N 1.587 117.107 115.700 -0.300 0.000 2.368 15 S HA -0.313 4.157 4.470 0.000 0.000 0.226 15 S C 1.909 176.475 174.600 -0.057 0.000 1.044 15 S CA 2.515 60.625 58.200 -0.150 0.000 1.062 15 S CB -0.424 62.737 63.200 -0.066 0.000 0.931 15 S HN 0.445 nan 8.310 nan 0.000 0.440 16 N N 1.145 119.812 118.700 -0.055 0.000 2.069 16 N HA -0.011 4.729 4.740 0.000 0.000 0.191 16 N C 1.777 177.292 175.510 0.008 0.000 1.031 16 N CA 1.814 54.855 53.050 -0.016 0.000 0.852 16 N CB -0.750 37.725 38.487 -0.021 0.000 1.018 16 N HN 0.487 nan 8.380 nan 0.000 0.423 17 A N -0.631 122.184 122.820 -0.009 0.000 1.969 17 A HA -0.133 4.187 4.320 0.000 0.000 0.218 17 A C 1.918 179.591 177.584 0.148 0.000 1.169 17 A CA 1.320 53.383 52.037 0.043 0.000 0.635 17 A CB -0.899 18.116 19.000 0.025 0.000 0.810 17 A HN 0.570 nan 8.150 nan 0.000 0.445 18 H N -1.051 118.019 119.070 -0.000 0.000 2.326 18 H HA -0.076 4.480 4.556 -0.000 0.000 0.301 18 H C 2.581 177.909 175.328 -0.000 0.000 1.081 18 H CA 1.008 57.055 56.048 -0.000 0.000 1.334 18 H CB 0.146 29.907 29.762 -0.000 0.000 1.385 18 H HN 0.505 nan 8.280 nan 0.000 0.504 19 S N 0.474 116.256 115.700 0.137 0.000 2.359 19 S HA -0.182 4.288 4.470 0.000 0.000 0.224 19 S C 2.144 176.772 174.600 0.047 0.000 1.035 19 S CA 1.167 59.408 58.200 0.069 0.000 1.018 19 S CB -0.089 63.139 63.200 0.046 0.000 0.876 19 S HN 0.397 nan 8.310 nan 0.000 0.448 20 Q N 0.473 120.301 119.800 0.047 0.000 2.084 20 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 20 Q C 2.284 178.301 176.000 0.029 0.000 0.978 20 Q CA 0.846 56.669 55.803 0.032 0.000 0.844 20 Q CB -0.905 27.850 28.738 0.028 0.000 0.898 20 Q HN 0.437 nan 8.270 nan 0.000 0.426 21 L N 0.455 121.702 121.223 0.040 0.000 2.017 21 L HA -0.112 4.228 4.340 0.000 0.000 0.208 21 L C 2.125 178.999 176.870 0.006 0.000 1.073 21 L CA 1.470 56.324 54.840 0.022 0.000 0.745 21 L CB -0.797 41.277 42.059 0.024 0.000 0.894 21 L HN 0.152 nan 8.230 nan 0.000 0.432 22 L N -1.022 120.204 121.223 0.006 0.000 2.079 22 L HA -0.232 4.108 4.340 0.000 0.000 0.210 22 L C 2.556 179.426 176.870 0.000 0.000 1.081 22 L CA 1.899 56.736 54.840 -0.005 0.000 0.752 22 L CB -0.843 41.215 42.059 -0.002 0.000 0.896 22 L HN 0.434 nan 8.230 nan 0.000 0.433 23 T N -1.365 113.194 114.554 0.007 0.000 2.904 23 T HA -0.176 4.174 4.350 0.000 0.000 0.267 23 T C 1.810 176.512 174.700 0.003 0.000 1.059 23 T CA 1.287 63.391 62.100 0.006 0.000 1.137 23 T CB 0.053 68.926 68.868 0.008 0.000 0.879 23 T HN 0.380 nan 8.240 nan 0.000 0.467 24 Q N 0.265 120.068 119.800 0.004 0.000 2.050 24 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 24 Q C 2.455 178.454 176.000 -0.002 0.000 0.980 24 Q CA 1.566 57.370 55.803 0.002 0.000 0.840 24 Q CB -0.317 28.423 28.738 0.004 0.000 0.898 24 Q HN 0.478 nan 8.270 nan 0.000 0.424 25 L N 0.386 121.607 121.223 -0.005 0.000 2.083 25 L HA -0.250 4.090 4.340 0.000 0.000 0.209 25 L C 2.615 179.481 176.870 -0.007 0.000 1.083 25 L CA 1.156 55.991 54.840 -0.008 0.000 0.752 25 L CB -0.393 41.657 42.059 -0.015 0.000 0.899 25 L HN 0.268 nan 8.230 nan 0.000 0.433 26 Q N -0.186 119.611 119.800 -0.005 0.000 2.050 26 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 26 Q C 2.290 178.288 176.000 -0.003 0.000 0.980 26 Q CA 1.629 57.429 55.803 -0.004 0.000 0.840 26 Q CB -0.068 28.668 28.738 -0.003 0.000 0.898 26 Q HN 0.347 nan 8.270 nan 0.000 0.424 27 Q N 0.037 119.836 119.800 -0.002 0.000 2.050 27 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 27 Q C 2.137 178.135 176.000 -0.002 0.000 0.980 27 Q CA 1.818 57.621 55.803 -0.001 0.000 0.840 27 Q CB -0.234 28.504 28.738 -0.000 0.000 0.898 27 Q HN 0.622 nan 8.270 nan 0.000 0.424 28 Q N 0.162 119.960 119.800 -0.003 0.000 2.084 28 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 28 Q C 2.348 178.346 176.000 -0.004 0.000 0.978 28 Q CA 0.899 56.700 55.803 -0.003 0.000 0.844 28 Q CB -0.142 28.594 28.738 -0.004 0.000 0.898 28 Q HN 0.289 nan 8.270 nan 0.000 0.426 29 L N 0.632 121.852 121.223 -0.005 0.000 2.042 29 L HA -0.222 4.118 4.340 0.000 0.000 0.210 29 L C 2.663 179.530 176.870 -0.005 0.000 1.076 29 L CA 1.537 56.373 54.840 -0.006 0.000 0.749 29 L CB -0.517 41.538 42.059 -0.007 0.000 0.893 29 L HN 0.305 nan 8.230 nan 0.000 0.432 30 S N -1.705 113.992 115.700 -0.004 0.000 2.414 30 S HA -0.136 4.334 4.470 0.000 0.000 0.227 30 S C 1.583 176.182 174.600 -0.003 0.000 1.022 30 S CA 0.839 59.037 58.200 -0.003 0.000 0.958 30 S CB -0.294 62.904 63.200 -0.002 0.000 0.797 30 S HN 0.313 nan 8.310 nan 0.000 0.493 31 D N 2.436 122.835 120.400 -0.003 0.000 2.097 31 D HA -0.047 4.593 4.640 0.000 0.000 0.195 31 D C 1.847 178.145 176.300 -0.004 0.000 0.989 31 D CA 1.001 54.999 54.000 -0.003 0.000 0.827 31 D CB -0.540 40.258 40.800 -0.002 0.000 0.966 31 D HN 0.347 nan 8.370 nan 0.000 0.456 32 N N 0.647 119.344 118.700 -0.004 0.000 2.166 32 N HA -0.166 4.574 4.740 0.000 0.000 0.186 32 N C 1.719 177.225 175.510 -0.006 0.000 1.019 32 N CA 0.564 53.611 53.050 -0.005 0.000 0.856 32 N CB -0.337 38.147 38.487 -0.006 0.000 0.993 32 N HN 0.414 nan 8.380 nan 0.000 0.426 33 Q N 0.628 120.425 119.800 -0.005 0.000 2.096 33 Q HA -0.088 4.252 4.340 0.000 0.000 0.204 33 Q C 1.703 177.700 176.000 -0.005 0.000 0.982 33 Q CA 1.552 57.352 55.803 -0.005 0.000 0.850 33 Q CB 0.052 28.788 28.738 -0.004 0.000 0.901 33 Q HN 0.223 nan 8.270 nan 0.000 0.422 34 S N 0.904 116.602 115.700 -0.004 0.000 2.368 34 S HA -0.127 4.343 4.470 0.000 0.000 0.224 34 S C 1.350 175.947 174.600 -0.005 0.000 1.029 34 S CA 1.214 59.411 58.200 -0.004 0.000 0.988 34 S CB -0.274 62.924 63.200 -0.003 0.000 0.838 34 S HN 0.470 nan 8.310 nan 0.000 0.462 35 D N 1.548 121.945 120.400 -0.005 0.000 2.104 35 D HA -0.086 4.554 4.640 0.000 0.000 0.194 35 D C 1.835 178.130 176.300 -0.008 0.000 0.994 35 D CA 0.986 54.983 54.000 -0.006 0.000 0.830 35 D CB -0.426 40.370 40.800 -0.006 0.000 0.959 35 D HN 0.350 nan 8.370 nan 0.000 0.452 36 I N 1.350 121.915 120.570 -0.008 0.000 2.226 36 I HA -0.251 3.919 4.170 0.000 0.000 0.245 36 I C 1.877 177.987 176.117 -0.012 0.000 1.100 36 I CA 1.051 62.345 61.300 -0.010 0.000 1.374 36 I CB -0.147 37.848 38.000 -0.010 0.000 1.057 36 I HN -0.135 nan 8.210 nan 0.000 0.413 37 D N 0.132 120.527 120.400 -0.009 0.000 2.116 37 D HA -0.226 4.414 4.640 0.000 0.000 0.193 37 D C 2.308 178.601 176.300 -0.011 0.000 0.998 37 D CA 1.818 55.812 54.000 -0.009 0.000 0.836 37 D CB -0.485 40.312 40.800 -0.005 0.000 0.951 37 D HN 0.235 nan 8.370 nan 0.000 0.449 38 S N -0.187 115.507 115.700 -0.009 0.000 2.359 38 S HA -0.128 4.342 4.470 0.000 0.000 0.224 38 S C 2.145 176.736 174.600 -0.016 0.000 1.035 38 S CA 0.825 59.019 58.200 -0.010 0.000 1.018 38 S CB -0.344 62.852 63.200 -0.007 0.000 0.876 38 S HN 0.214 nan 8.310 nan 0.000 0.448 39 L N 0.884 122.097 121.223 -0.016 0.000 2.046 39 L HA -0.048 4.292 4.340 0.000 0.000 0.208 39 L C 2.952 179.805 176.870 -0.030 0.000 1.077 39 L CA 1.675 56.502 54.840 -0.021 0.000 0.747 39 L CB -0.598 41.450 42.059 -0.018 0.000 0.896 39 L HN 0.357 nan 8.230 nan 0.000 0.432 40 R N 0.499 120.981 120.500 -0.030 0.000 2.096 40 R HA -0.143 4.197 4.340 0.000 0.000 0.235 40 R C 2.266 178.534 176.300 -0.053 0.000 1.127 40 R CA 1.457 57.533 56.100 -0.040 0.000 0.968 40 R CB -0.454 29.827 30.300 -0.031 0.000 0.861 40 R HN 0.385 nan 8.270 nan 0.000 0.440 41 G N 0.331 109.109 108.800 -0.038 0.000 2.446 41 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 41 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 41 G C 1.257 176.125 174.900 -0.054 0.000 1.168 41 G CA 0.733 45.811 45.100 -0.038 0.000 0.771 41 G HN 0.413 nan 8.290 nan 0.000 0.551 42 Q N -0.366 119.408 119.800 -0.044 0.000 2.079 42 Q HA 0.086 4.426 4.340 0.000 0.000 0.200 42 Q C 2.607 178.565 176.000 -0.070 0.000 0.974 42 Q CA 0.765 56.541 55.803 -0.045 0.000 0.840 42 Q CB -0.149 28.572 28.738 -0.029 0.000 0.898 42 Q HN 0.511 nan 8.270 nan 0.000 0.430 43 I N 0.621 121.146 120.570 -0.075 0.000 2.226 43 I HA -0.348 3.822 4.170 0.000 0.000 0.245 43 I C 2.647 178.670 176.117 -0.157 0.000 1.100 43 I CA 1.421 62.667 61.300 -0.090 0.000 1.374 43 I CB -0.144 37.813 38.000 -0.072 0.000 1.057 43 I HN 0.287 nan 8.210 nan 0.000 0.413 44 Q N 1.020 120.697 119.800 -0.205 0.000 2.084 44 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 44 Q C 1.994 177.628 176.000 -0.611 0.000 0.978 44 Q CA 1.864 57.424 55.803 -0.405 0.000 0.844 44 Q CB -0.019 28.511 28.738 -0.347 0.000 0.898 44 Q HN 0.480 nan 8.270 nan 0.000 0.426 45 E N -0.020 119.994 120.200 -0.309 0.000 2.051 45 E HA -0.190 4.160 4.350 0.000 0.000 0.192 45 E C 1.930 178.486 176.600 -0.073 0.000 0.991 45 E CA 1.152 57.475 56.400 -0.129 0.000 0.799 45 E CB -0.048 29.648 29.700 -0.007 0.000 0.748 45 E HN 0.411 nan 8.360 nan 0.000 0.449 46 N N 0.856 119.508 118.700 -0.081 0.000 2.060 46 N HA -0.256 4.484 4.740 0.000 0.000 0.195 46 N C 1.796 177.279 175.510 -0.045 0.000 1.028 46 N CA 1.523 54.545 53.050 -0.047 0.000 0.861 46 N CB -0.461 37.996 38.487 -0.050 0.000 1.029 46 N HN 0.131 nan 8.380 nan 0.000 0.428 47 Q N -0.393 119.337 119.800 -0.116 0.000 2.096 47 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 47 Q C 1.487 177.507 176.000 0.033 0.000 0.982 47 Q CA 1.472 57.221 55.803 -0.091 0.000 0.850 47 Q CB -0.331 28.293 28.738 -0.191 0.000 0.901 47 Q HN 0.428 nan 8.270 nan 0.000 0.422 48 Y N 0.544 120.844 120.300 -0.000 0.000 2.242 48 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 48 Y C 2.245 178.145 175.900 -0.000 0.000 1.137 48 Y CA 1.280 59.380 58.100 -0.000 0.000 1.181 48 Y CB -0.608 37.852 38.460 -0.000 0.000 0.989 48 Y HN 0.305 nan 8.280 nan 0.000 0.527 49 Q N -0.619 119.275 119.800 0.157 0.000 2.050 49 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 49 Q C 2.319 178.356 176.000 0.063 0.000 0.980 49 Q CA 1.509 57.364 55.803 0.087 0.000 0.840 49 Q CB -0.526 28.244 28.738 0.053 0.000 0.898 49 Q HN 0.394 nan 8.270 nan 0.000 0.424 50 L N 1.404 122.659 121.223 0.053 0.000 2.042 50 L HA -0.222 4.118 4.340 0.000 0.000 0.210 50 L C 1.630 178.527 176.870 0.045 0.000 1.076 50 L CA 1.721 56.584 54.840 0.037 0.000 0.749 50 L CB -0.469 41.603 42.059 0.023 0.000 0.893 50 L HN 0.150 nan 8.230 nan 0.000 0.432 51 N N -0.452 118.289 118.700 0.069 0.000 2.104 51 N HA -0.248 4.492 4.740 0.000 0.000 0.190 51 N C 1.789 177.325 175.510 0.043 0.000 1.024 51 N CA 1.573 54.661 53.050 0.064 0.000 0.853 51 N CB -0.344 38.202 38.487 0.098 0.000 1.008 51 N HN 0.596 nan 8.380 nan 0.000 0.424 52 Q N 0.686 120.513 119.800 0.046 0.000 2.050 52 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 52 Q C 1.840 177.853 176.000 0.021 0.000 0.980 52 Q CA 1.195 57.014 55.803 0.027 0.000 0.840 52 Q CB 0.094 28.849 28.738 0.028 0.000 0.898 52 Q HN 0.086 nan 8.270 nan 0.000 0.424 53 V N 0.248 120.177 119.914 0.024 0.000 2.233 53 V HA -0.297 3.823 4.120 0.000 0.000 0.247 53 V C 2.403 178.506 176.094 0.015 0.000 1.050 53 V CA 1.798 64.109 62.300 0.018 0.000 1.010 53 V CB -0.661 31.173 31.823 0.017 0.000 0.637 53 V HN 0.284 nan 8.190 nan 0.000 0.444 54 V N -0.376 119.549 119.914 0.017 0.000 2.282 54 V HA -0.318 3.802 4.120 0.000 0.000 0.249 54 V C 2.507 178.607 176.094 0.011 0.000 1.057 54 V CA 2.391 64.699 62.300 0.014 0.000 1.032 54 V CB -0.721 31.112 31.823 0.017 0.000 0.645 54 V HN 0.542 nan 8.190 nan 0.000 0.447 55 E N -0.170 120.037 120.200 0.012 0.000 2.110 55 E HA -0.226 4.124 4.350 0.000 0.000 0.193 55 E C 2.280 178.883 176.600 0.006 0.000 0.988 55 E CA 1.153 57.558 56.400 0.008 0.000 0.804 55 E CB -0.203 29.501 29.700 0.006 0.000 0.745 55 E HN 0.369 nan 8.360 nan 0.000 0.458 56 R N 0.182 120.686 120.500 0.006 0.000 2.090 56 R HA 0.017 4.357 4.340 0.000 0.000 0.228 56 R C 2.092 178.395 176.300 0.005 0.000 1.110 56 R CA 1.403 57.506 56.100 0.005 0.000 0.973 56 R CB -0.175 30.129 30.300 0.006 0.000 0.869 56 R HN 0.224 nan 8.270 nan 0.000 0.440 57 Q N 0.107 119.911 119.800 0.006 0.000 2.061 57 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 57 Q C 1.857 177.859 176.000 0.004 0.000 0.984 57 Q CA 2.012 57.819 55.803 0.005 0.000 0.846 57 Q CB -0.071 28.670 28.738 0.006 0.000 0.902 57 Q HN 0.299 nan 8.270 nan 0.000 0.421 58 K N 0.341 120.744 120.400 0.004 0.000 2.103 58 K HA -0.219 4.101 4.320 0.000 0.000 0.207 58 K C 2.128 178.729 176.600 0.002 0.000 1.048 58 K CA 1.484 57.773 56.287 0.003 0.000 0.930 58 K CB -0.046 32.456 32.500 0.004 0.000 0.716 58 K HN 0.262 nan 8.250 nan 0.000 0.444 59 Q N 0.415 120.216 119.800 0.002 0.000 2.083 59 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 59 Q C 2.168 178.169 176.000 0.001 0.000 0.969 59 Q CA 1.095 56.899 55.803 0.001 0.000 0.838 59 Q CB -0.056 28.683 28.738 0.001 0.000 0.900 59 Q HN 0.304 nan 8.270 nan 0.000 0.436 60 I N 0.653 121.224 120.570 0.002 0.000 2.163 60 I HA -0.327 3.844 4.170 0.000 0.000 0.243 60 I C 2.141 178.259 176.117 0.002 0.000 1.085 60 I CA 1.209 62.510 61.300 0.002 0.000 1.347 60 I CB -0.247 37.754 38.000 0.002 0.000 1.044 60 I HN 0.210 nan 8.210 nan 0.000 0.408 61 L N -0.002 121.222 121.223 0.002 0.000 2.017 61 L HA -0.237 4.104 4.340 0.000 0.000 0.208 61 L C 2.541 179.412 176.870 0.001 0.000 1.073 61 L CA 1.365 56.206 54.840 0.002 0.000 0.745 61 L CB -0.526 41.534 42.059 0.002 0.000 0.894 61 L HN 0.266 nan 8.230 nan 0.000 0.432 62 L N -0.795 120.428 121.223 0.001 0.000 2.046 62 L HA -0.263 4.077 4.340 0.000 0.000 0.208 62 L C 2.705 179.576 176.870 0.001 0.000 1.077 62 L CA 1.379 56.219 54.840 0.001 0.000 0.747 62 L CB -0.512 41.548 42.059 0.001 0.000 0.896 62 L HN 0.346 nan 8.230 nan 0.000 0.432 63 Q N -0.100 119.700 119.800 0.001 0.000 2.096 63 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 63 Q C 2.271 178.271 176.000 0.001 0.000 0.982 63 Q CA 1.543 57.346 55.803 0.001 0.000 0.850 63 Q CB -0.173 28.565 28.738 0.001 0.000 0.901 63 Q HN 0.504 nan 8.270 nan 0.000 0.422 64 I N 0.997 121.567 120.570 0.001 0.000 2.208 64 I HA -0.302 3.868 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