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 3k9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.228 176.300 -0.120 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 2.651 122.354 119.800 -0.162 0.000 2.256 2 Q HA 0.833 5.174 4.340 0.000 0.000 0.257 2 Q C -1.503 174.269 176.000 -0.381 0.000 0.936 2 Q CA -0.805 54.845 55.803 -0.256 0.000 0.903 2 Q CB 1.850 30.433 28.738 -0.259 0.000 1.263 2 Q HN 0.749 nan 8.270 nan 0.000 0.440 3 I N -0.921 119.400 120.570 -0.415 0.000 3.002 3 I HA 0.620 4.790 4.170 0.000 0.000 0.310 3 I C -1.369 174.414 176.117 -0.556 0.000 1.087 3 I CA -1.317 59.711 61.300 -0.452 0.000 1.017 3 I CB 1.829 39.694 38.000 -0.225 0.000 1.226 3 I HN 0.498 nan 8.210 nan 0.000 0.443 4 F N 2.197 122.121 119.950 -0.043 0.000 2.458 4 F HA 0.703 5.230 4.527 0.000 0.000 0.330 4 F C -0.195 175.558 175.800 -0.078 0.000 1.082 4 F CA -1.009 56.961 58.000 -0.050 0.000 0.995 4 F CB 2.147 41.121 39.000 -0.043 0.000 1.170 4 F HN 0.100 nan 8.300 nan 0.000 0.478 5 V N 2.852 122.839 119.914 0.122 0.000 2.483 5 V HA 0.354 4.474 4.120 0.000 0.000 0.297 5 V C -0.519 175.580 176.094 0.008 0.000 1.027 5 V CA -1.049 61.262 62.300 0.017 0.000 0.855 5 V CB 1.680 33.506 31.823 0.005 0.000 0.995 5 V HN 0.655 nan 8.190 nan 0.000 0.424 6 K N 2.891 123.251 120.400 -0.067 0.000 2.221 6 K HA 0.687 5.007 4.320 0.000 0.000 0.258 6 K C 0.150 176.770 176.600 0.032 0.000 0.944 6 K CA -0.369 55.902 56.287 -0.026 0.000 0.823 6 K CB 1.816 34.280 32.500 -0.061 0.000 1.113 6 K HN 0.869 nan 8.250 nan 0.000 0.431 7 T N 0.231 114.812 114.554 0.045 0.000 2.897 7 T HA 0.248 4.598 4.350 0.000 0.000 0.278 7 T C 1.448 176.188 174.700 0.067 0.000 0.981 7 T CA -0.809 61.325 62.100 0.055 0.000 0.973 7 T CB 0.627 69.516 68.868 0.035 0.000 1.092 7 T HN 0.584 nan 8.240 nan 0.000 0.543 8 L N 0.801 122.056 121.223 0.054 0.000 2.353 8 L HA 0.005 4.345 4.340 0.000 0.000 0.220 8 L C 2.571 179.459 176.870 0.030 0.000 1.133 8 L CA 1.439 56.305 54.840 0.043 0.000 0.798 8 L CB -0.599 41.477 42.059 0.028 0.000 0.922 8 L HN 1.002 nan 8.230 nan 0.000 0.445 9 T N -4.254 110.316 114.554 0.027 0.000 3.163 9 T HA 0.269 4.620 4.350 0.000 0.000 0.252 9 T C 1.371 176.082 174.700 0.018 0.000 1.056 9 T CA 0.329 62.439 62.100 0.018 0.000 0.947 9 T CB 0.512 69.388 68.868 0.014 0.000 1.016 9 T HN 0.425 nan 8.240 nan 0.000 0.554 10 G N 1.679 110.495 108.800 0.027 0.000 2.184 10 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 10 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 10 G C 0.024 174.931 174.900 0.011 0.000 0.975 10 G CA 0.362 45.475 45.100 0.022 0.000 0.642 10 G HN 0.848 nan 8.290 nan 0.000 0.536 11 K N 1.112 121.520 120.400 0.014 0.000 2.412 11 K HA 0.409 4.730 4.320 0.000 0.000 0.281 11 K C -0.567 176.040 176.600 0.011 0.000 1.027 11 K CA 0.473 56.766 56.287 0.010 0.000 0.989 11 K CB 0.202 32.709 32.500 0.013 0.000 0.935 11 K HN 0.085 nan 8.250 nan 0.000 0.475 12 T N 5.724 120.282 114.554 0.007 0.000 2.792 12 T HA 0.406 4.757 4.350 0.000 0.000 0.280 12 T C -0.200 174.531 174.700 0.052 0.000 0.990 12 T CA -0.710 61.399 62.100 0.016 0.000 0.960 12 T CB 0.544 69.390 68.868 -0.036 0.000 0.939 12 T HN 0.652 nan 8.240 nan 0.000 0.439 13 I N -0.217 120.401 120.570 0.080 0.000 2.910 13 I HA 0.814 4.984 4.170 0.000 0.000 0.310 13 I C -0.337 175.874 176.117 0.157 0.000 1.043 13 I CA -0.638 60.719 61.300 0.095 0.000 1.053 13 I CB 2.176 40.206 38.000 0.050 0.000 1.242 13 I HN 0.314 nan 8.210 nan 0.000 0.452 14 T N 5.153 119.776 114.554 0.115 0.000 2.824 14 T HA 0.630 4.980 4.350 0.000 0.000 0.280 14 T C -0.496 174.186 174.700 -0.029 0.000 0.995 14 T CA -0.415 61.717 62.100 0.052 0.000 1.009 14 T CB 0.971 69.882 68.868 0.071 0.000 0.955 14 T HN 0.395 nan 8.240 nan 0.000 0.452 15 L N 2.563 123.727 121.223 -0.099 0.000 2.386 15 L HA 0.508 4.848 4.340 0.000 0.000 0.271 15 L C -0.071 176.731 176.870 -0.112 0.000 0.993 15 L CA -0.860 53.929 54.840 -0.084 0.000 0.819 15 L CB 2.432 44.446 42.059 -0.075 0.000 1.294 15 L HN 0.609 nan 8.230 nan 0.000 0.414 16 E N 2.676 122.828 120.200 -0.081 0.000 2.227 16 E HA 0.562 4.912 4.350 0.000 0.000 0.282 16 E C -1.136 175.422 176.600 -0.071 0.000 1.015 16 E CA -0.563 55.789 56.400 -0.081 0.000 0.823 16 E CB 1.514 31.180 29.700 -0.058 0.000 1.081 16 E HN 0.390 nan 8.360 nan 0.000 0.396 17 V N 0.604 120.471 119.914 -0.078 0.000 3.182 17 V HA 0.613 4.733 4.120 0.000 0.000 0.308 17 V C -1.005 175.054 176.094 -0.060 0.000 1.240 17 V CA -1.036 61.225 62.300 -0.066 0.000 1.063 17 V CB 2.012 33.789 31.823 -0.077 0.000 1.076 17 V HN 0.586 nan 8.190 nan 0.000 0.446 18 E N 0.979 121.149 120.200 -0.050 0.000 2.227 18 E HA 0.487 4.838 4.350 0.000 0.000 0.268 18 E C -2.269 174.304 176.600 -0.045 0.000 0.907 18 E CA -2.157 54.217 56.400 -0.044 0.000 0.786 18 E CB 2.124 31.804 29.700 -0.034 0.000 1.191 18 E HN 0.508 nan 8.360 nan 0.000 0.411 19 P HA -0.154 nan 4.420 nan 0.000 0.219 19 P C 1.099 178.378 177.300 -0.036 0.000 1.146 19 P CA 1.326 64.401 63.100 -0.042 0.000 0.808 19 P CB 0.224 31.902 31.700 -0.036 0.000 0.779 20 S N -2.692 112.990 115.700 -0.031 0.000 2.593 20 S HA 0.018 4.488 4.470 0.000 0.000 0.217 20 S C 0.647 175.232 174.600 -0.024 0.000 0.966 20 S CA -0.233 57.950 58.200 -0.027 0.000 0.914 20 S CB -0.858 62.328 63.200 -0.024 0.000 0.776 20 S HN -0.012 nan 8.310 nan 0.000 0.523 21 D N 3.803 124.188 120.400 -0.025 0.000 2.455 21 D HA 0.186 4.826 4.640 0.000 0.000 0.241 21 D C 0.697 176.991 176.300 -0.010 0.000 1.138 21 D CA 0.580 54.568 54.000 -0.020 0.000 0.877 21 D CB 1.333 42.118 40.800 -0.025 0.000 1.187 21 D HN 0.515 nan 8.370 nan 0.000 0.451 22 T N -0.633 113.920 114.554 -0.002 0.000 2.849 22 T HA 0.165 4.516 4.350 0.000 0.000 0.284 22 T C 1.803 176.517 174.700 0.024 0.000 1.004 22 T CA -0.887 61.221 62.100 0.014 0.000 1.021 22 T CB 0.824 69.698 68.868 0.011 0.000 1.013 22 T HN 0.130 nan 8.240 nan 0.000 0.527 23 I N 0.535 121.138 120.570 0.055 0.000 2.361 23 I HA -0.112 4.058 4.170 0.000 0.000 0.251 23 I C 2.548 178.680 176.117 0.025 0.000 1.133 23 I CA 1.452 62.780 61.300 0.047 0.000 1.413 23 I CB -1.350 36.703 38.000 0.088 0.000 1.073 23 I HN 0.931 nan 8.210 nan 0.000 0.424 24 E N 1.403 121.619 120.200 0.027 0.000 2.085 24 E HA -0.258 4.093 4.350 0.000 0.000 0.194 24 E C 1.879 178.483 176.600 0.007 0.000 0.994 24 E CA 1.828 58.238 56.400 0.016 0.000 0.801 24 E CB -0.042 29.667 29.700 0.015 0.000 0.743 24 E HN 0.599 nan 8.360 nan 0.000 0.453 25 N N -0.417 118.285 118.700 0.003 0.000 2.120 25 N HA -0.161 4.579 4.740 0.000 0.000 0.188 25 N C 1.902 177.407 175.510 -0.009 0.000 1.024 25 N CA 1.305 54.352 53.050 -0.004 0.000 0.852 25 N CB 0.046 38.528 38.487 -0.008 0.000 1.003 25 N HN 0.002 nan 8.380 nan 0.000 0.424 26 V N 1.568 121.476 119.914 -0.010 0.000 2.343 26 V HA -0.218 3.902 4.120 0.000 0.000 0.247 26 V C 2.073 178.160 176.094 -0.012 0.000 1.051 26 V CA 1.586 63.875 62.300 -0.018 0.000 1.036 26 V CB -0.406 31.401 31.823 -0.025 0.000 0.654 26 V HN 0.275 nan 8.190 nan 0.000 0.451 27 K N 0.210 120.608 120.400 -0.005 0.000 2.097 27 K HA -0.113 4.207 4.320 0.000 0.000 0.206 27 K C 2.301 178.900 176.600 -0.002 0.000 1.049 27 K CA 1.438 57.724 56.287 -0.001 0.000 0.933 27 K CB -0.377 32.126 32.500 0.004 0.000 0.717 27 K HN 0.482 nan 8.250 nan 0.000 0.442 28 A N 1.747 124.566 122.820 -0.003 0.000 1.930 28 A HA -0.170 4.150 4.320 0.000 0.000 0.217 28 A C 1.834 179.415 177.584 -0.006 0.000 1.175 28 A CA 1.385 53.420 52.037 -0.003 0.000 0.627 28 A CB -0.217 18.781 19.000 -0.003 0.000 0.815 28 A HN 0.181 nan 8.150 nan 0.000 0.443 29 K N -0.412 119.982 120.400 -0.010 0.000 2.097 29 K HA -0.022 4.298 4.320 0.000 0.000 0.206 29 K C 1.730 178.324 176.600 -0.011 0.000 1.049 29 K CA 1.377 57.656 56.287 -0.013 0.000 0.933 29 K CB -0.335 32.152 32.500 -0.021 0.000 0.717 29 K HN 0.529 nan 8.250 nan 0.000 0.442 30 I N 1.227 121.791 120.570 -0.009 0.000 2.226 30 I HA -0.314 3.856 4.170 0.000 0.000 0.245 30 I C 2.815 178.931 176.117 -0.002 0.000 1.100 30 I CA 1.228 62.524 61.300 -0.005 0.000 1.374 30 I CB -0.254 37.745 38.000 -0.003 0.000 1.057 30 I HN 0.287 nan 8.210 nan 0.000 0.413 31 Q N 0.949 120.748 119.800 -0.001 0.000 2.061 31 Q HA -0.275 4.066 4.340 0.000 0.000 0.204 31 Q C 1.707 177.706 176.000 -0.001 0.000 0.984 31 Q CA 2.119 57.922 55.803 0.000 0.000 0.846 31 Q CB 0.021 28.760 28.738 0.000 0.000 0.902 31 Q HN 0.443 nan 8.270 nan 0.000 0.421 32 D N 0.025 120.424 120.400 -0.003 0.000 2.144 32 D HA -0.156 4.484 4.640 0.000 0.000 0.199 32 D C 1.616 177.914 176.300 -0.002 0.000 0.984 32 D CA 1.269 55.267 54.000 -0.003 0.000 0.834 32 D CB -0.054 40.743 40.800 -0.006 0.000 0.955 32 D HN 0.275 nan 8.370 nan 0.000 0.465 33 K N -0.077 120.322 120.400 -0.003 0.000 2.211 33 K HA -0.017 4.303 4.320 0.000 0.000 0.201 33 K C 1.228 177.830 176.600 0.002 0.000 1.052 33 K CA 0.730 57.016 56.287 -0.001 0.000 0.973 33 K CB 0.539 33.037 32.500 -0.002 0.000 0.766 33 K HN -0.147 nan 8.250 nan 0.000 0.466 34 E N -1.247 118.955 120.200 0.003 0.000 2.514 34 E HA 0.125 4.475 4.350 0.000 0.000 0.215 34 E C 0.743 177.346 176.600 0.005 0.000 0.946 34 E CA 0.694 57.097 56.400 0.005 0.000 1.038 34 E CB 1.509 31.213 29.700 0.007 0.000 1.069 34 E HN 0.466 nan 8.360 nan 0.000 0.503 35 G N 2.042 110.844 108.800 0.004 0.000 2.179 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 35 G C 0.355 175.257 174.900 0.004 0.000 0.977 35 G CA 0.313 45.416 45.100 0.004 0.000 0.641 35 G HN 0.243 nan 8.290 nan 0.000 0.533 36 I N 2.283 122.856 120.570 0.005 0.000 2.396 36 I HA 0.280 4.450 4.170 0.000 0.000 0.289 36 I C -1.867 174.253 176.117 0.005 0.000 1.056 36 I CA -2.124 59.179 61.300 0.006 0.000 1.365 36 I CB 1.057 39.061 38.000 0.008 0.000 1.407 36 I HN -0.142 nan 8.210 nan 0.000 0.509 37 P HA 0.069 nan 4.420 nan 0.000 0.267 37 P C -2.021 175.283 177.300 0.006 0.000 1.205 37 P CA -0.958 62.145 63.100 0.005 0.000 0.765 37 P CB 0.255 31.958 31.700 0.005 0.000 0.828 38 P HA -0.247 nan 4.420 nan 0.000 0.216 38 P C 0.933 178.238 177.300 0.008 0.000 1.154 38 P CA 1.653 64.757 63.100 0.006 0.000 0.865 38 P CB -0.235 31.469 31.700 0.006 0.000 0.789 39 D N -1.588 118.817 120.400 0.008 0.000 2.351 39 D HA -0.175 4.465 4.640 0.000 0.000 0.216 39 D C 1.442 177.747 176.300 0.009 0.000 0.968 39 D CA 1.098 55.103 54.000 0.009 0.000 0.899 39 D CB -0.896 39.909 40.800 0.008 0.000 0.907 39 D HN 0.159 nan 8.370 nan 0.000 0.514 40 Q N -0.288 119.517 119.800 0.009 0.000 2.356 40 Q HA 0.157 4.497 4.340 0.000 0.000 0.205 40 Q C 0.210 176.217 176.000 0.011 0.000 0.901 40 Q CA 0.244 56.053 55.803 0.010 0.000 0.938 40 Q CB 0.335 29.078 28.738 0.009 0.000 1.081 40 Q HN 0.555 nan 8.270 nan 0.000 0.517 41 Q N 0.829 120.636 119.800 0.012 0.000 2.243 41 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 41 Q C -0.526 175.483 176.000 0.015 0.000 0.909 41 Q CA -0.065 55.746 55.803 0.013 0.000 0.922 41 Q CB 1.339 30.084 28.738 0.011 0.000 1.215 41 Q HN -0.055 nan 8.270 nan 0.000 0.427 42 R N 2.104 122.615 120.500 0.018 0.000 2.561 42 R HA 0.539 4.880 4.340 0.000 0.000 0.297 42 R C -1.042 175.273 176.300 0.025 0.000 0.969 42 R CA -0.601 55.511 56.100 0.019 0.000 0.879 42 R CB 1.460 31.771 30.300 0.019 0.000 1.178 42 R HN 0.437 nan 8.270 nan 0.000 0.445 43 L N 4.046 125.279 121.223 0.017 0.000 2.322 43 L HA 0.528 4.868 4.340 0.000 0.000 0.281 43 L C -0.782 176.105 176.870 0.028 0.000 1.014 43 L CA -1.001 53.853 54.840 0.024 0.000 0.815 43 L CB 1.499 43.556 42.059 -0.004 0.000 1.247 43 L HN 0.388 nan 8.230 nan 0.000 0.421 44 I N 3.425 124.049 120.570 0.090 0.000 2.474 44 I HA 0.515 4.685 4.170 0.000 0.000 0.294 44 I C -0.808 175.456 176.117 0.244 0.000 1.005 44 I CA -0.261 61.105 61.300 0.110 0.000 1.113 44 I CB 1.718 39.771 38.000 0.089 0.000 1.289 44 I HN 0.269 nan 8.210 nan 0.000 0.436 45 F N 5.291 125.222 119.950 -0.031 0.000 2.596 45 F HA 0.634 5.161 4.527 0.000 0.000 0.311 45 F C 0.342 176.128 175.800 -0.023 0.000 1.116 45 F CA -0.584 57.416 58.000 -0.000 0.000 0.957 45 F CB 1.764 40.718 39.000 -0.076 0.000 1.250 45 F HN 0.668 nan 8.300 nan 0.000 0.444 46 A N 3.553 126.020 122.820 -0.588 0.000 2.687 46 A HA 0.174 4.494 4.320 0.000 0.000 0.299 46 A C 1.574 179.049 177.584 -0.181 0.000 1.497 46 A CA 1.573 53.348 52.037 -0.436 0.000 0.751 46 A CB -2.206 16.551 19.000 -0.405 0.000 1.048 46 A HN 2.762 nan 8.150 nan 0.000 0.464 47 G N -1.828 106.883 108.800 -0.148 0.000 2.166 47 G HA2 -0.298 3.663 3.960 0.000 0.000 0.260 47 G HA3 -0.298 3.663 3.960 0.000 0.000 0.260 47 G C 0.044 174.916 174.900 -0.048 0.000 0.986 47 G CA 1.223 46.269 45.100 -0.090 0.000 0.683 47 G HN 1.238 nan 8.290 nan 0.000 0.527 48 K N -0.222 120.160 120.400 -0.030 0.000 2.371 48 K HA 0.409 4.729 4.320 0.000 0.000 0.251 48 K C -0.122 176.467 176.600 -0.018 0.000 0.934 48 K CA -0.822 55.459 56.287 -0.011 0.000 0.798 48 K CB 2.091 34.596 32.500 0.010 0.000 1.204 48 K HN 0.273 nan 8.250 nan 0.000 0.427 49 Q N 3.288 123.082 119.800 -0.009 0.000 2.296 49 Q HA 0.192 4.532 4.340 0.000 0.000 0.262 49 Q C -0.729 175.245 176.000 -0.044 0.000 0.981 49 Q CA -0.313 55.481 55.803 -0.013 0.000 0.905 49 Q CB 0.504 29.245 28.738 0.005 0.000 1.186 49 Q HN 0.451 nan 8.270 nan 0.000 0.399 50 L N 3.450 124.611 121.223 -0.103 0.000 2.397 50 L HA 0.248 4.589 4.340 0.000 0.000 0.271 50 L C 0.270 177.154 176.870 0.024 0.000 1.148 50 L CA -0.162 54.562 54.840 -0.194 0.000 0.825 50 L CB 0.625 42.462 42.059 -0.369 0.000 1.117 50 L HN 0.634 nan 8.230 nan 0.000 0.456 51 E N 1.272 121.585 120.200 0.188 0.000 2.249 51 E HA 0.041 4.391 4.350 0.000 0.000 0.280 51 E C -0.185 176.505 176.600 0.149 0.000 1.016 51 E CA -0.684 55.813 56.400 0.162 0.000 0.830 51 E CB 1.444 31.248 29.700 0.173 0.000 1.081 51 E HN 0.506 nan 8.360 nan 0.000 0.395 52 D N 2.571 123.022 120.400 0.085 0.000 2.149 52 D HA -0.125 4.515 4.640 0.000 0.000 0.198 52 D C 1.756 178.092 176.300 0.060 0.000 0.990 52 D CA 1.182 55.220 54.000 0.063 0.000 0.839 52 D CB -0.135 40.688 40.800 0.039 0.000 0.948 52 D HN 0.703 nan 8.370 nan 0.000 0.460 53 G N -0.160 108.673 108.800 0.054 0.000 2.572 53 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 53 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 53 G C 0.856 175.764 174.900 0.014 0.000 1.133 53 G CA -0.075 45.041 45.100 0.028 0.000 0.791 53 G HN 0.166 nan 8.290 nan 0.000 0.538 54 R N 0.098 120.616 120.500 0.029 0.000 2.549 54 R HA 0.492 4.832 4.340 0.000 0.000 0.267 54 R C 0.323 176.616 176.300 -0.010 0.000 1.045 54 R CA -0.195 55.874 56.100 -0.052 0.000 1.115 54 R CB 0.713 30.866 30.300 -0.246 0.000 1.121 54 R HN 0.181 nan 8.270 nan 0.000 0.543 55 T N -1.810 112.698 114.554 -0.076 0.000 2.927 55 T HA 0.248 4.598 4.350 0.000 0.000 0.281 55 T C 1.549 176.258 174.700 0.015 0.000 0.998 55 T CA -0.856 61.229 62.100 -0.026 0.000 1.019 55 T CB 0.743 69.584 68.868 -0.046 0.000 1.061 55 T HN 0.432 nan 8.240 nan 0.000 0.518 56 L N 1.342 122.578 121.223 0.021 0.000 2.042 56 L HA -0.134 4.206 4.340 0.000 0.000 0.210 56 L C 3.190 180.053 176.870 -0.012 0.000 1.076 56 L CA 1.814 56.657 54.840 0.007 0.000 0.749 56 L CB -0.921 41.103 42.059 -0.060 0.000 0.893 56 L HN 0.954 nan 8.230 nan 0.000 0.432 57 S N -1.087 114.594 115.700 -0.032 0.000 2.382 57 S HA -0.251 4.219 4.470 0.000 0.000 0.228 57 S C 1.719 176.295 174.600 -0.039 0.000 1.027 57 S CA 1.389 59.569 58.200 -0.032 0.000 0.991 57 S CB -0.487 62.693 63.200 -0.033 0.000 0.823 57 S HN 0.385 nan 8.310 nan 0.000 0.469 58 D N 0.763 121.107 120.400 -0.093 0.000 2.182 58 D HA -0.105 4.536 4.640 0.000 0.000 0.201 58 D C 1.059 177.250 176.300 -0.182 0.000 0.986 58 D CA 1.084 54.972 54.000 -0.187 0.000 0.847 58 D CB -0.335 40.277 40.800 -0.314 0.000 0.942 58 D HN 0.695 nan 8.370 nan 0.000 0.467 59 Y N -0.202 120.091 120.300 -0.012 0.000 2.457 59 Y HA 0.149 4.699 4.550 0.000 0.000 0.263 59 Y C 0.578 176.502 175.900 0.040 0.000 1.164 59 Y CA -0.357 57.757 58.100 0.022 0.000 1.274 59 Y CB 0.296 38.746 38.460 -0.018 0.000 1.097 59 Y HN -0.145 nan 8.280 nan 0.000 0.523 60 N N 0.746 119.518 118.700 0.120 0.000 2.747 60 N HA -0.208 4.532 4.740 0.000 0.000 0.249 60 N C -0.773 174.751 175.510 0.023 0.000 1.107 60 N CA 0.835 53.945 53.050 0.100 0.000 0.707 60 N CB -1.680 36.907 38.487 0.167 0.000 1.054 60 N HN 0.362 nan 8.380 nan 0.000 0.555 61 I N 1.285 121.761 120.570 -0.156 0.000 2.325 61 I HA 0.114 4.284 4.170 0.000 0.000 0.291 61 I C 0.873 176.883 176.117 -0.177 0.000 1.019 61 I CA 0.006 61.067 61.300 -0.399 0.000 1.302 61 I CB 0.889 38.516 38.000 -0.623 0.000 1.401 61 I HN 0.010 nan 8.210 nan 0.000 0.485 62 Q N 4.585 124.323 119.800 -0.104 0.000 3.017 62 Q HA 0.380 4.720 4.340 0.000 0.000 0.299 62 Q C -0.542 175.425 176.000 -0.054 0.000 1.046 62 Q CA -1.201 54.570 55.803 -0.052 0.000 0.821 62 Q CB 1.536 30.274 28.738 -0.001 0.000 1.481 62 Q HN 0.419 nan 8.270 nan 0.000 0.494 63 K N 1.048 121.422 120.400 -0.043 0.000 2.484 63 K HA -0.131 4.190 4.320 0.000 0.000 0.280 63 K C -0.620 175.958 176.600 -0.038 0.000 1.013 63 K CA 0.868 57.117 56.287 -0.063 0.000 1.029 63 K CB 0.132 32.603 32.500 -0.048 0.000 0.902 63 K HN 0.659 nan 8.250 nan 0.000 0.481 64 E N 0.585 120.714 120.200 -0.118 0.000 3.496 64 E HA -0.203 4.147 4.350 0.000 0.000 0.300 64 E C -0.673 176.030 176.600 0.172 0.000 0.877 64 E CA 0.687 57.058 56.400 -0.048 0.000 1.050 64 E CB -1.282 28.506 29.700 0.146 0.000 1.532 64 E HN 0.690 nan 8.360 nan 0.000 0.447 65 S N 0.306 116.058 115.700 0.086 0.000 2.580 65 S HA 0.220 4.690 4.470 0.000 0.000 0.266 65 S C 0.313 175.046 174.600 0.223 0.000 1.354 65 S CA 0.184 58.492 58.200 0.180 0.000 1.008 65 S CB 1.127 64.362 63.200 0.059 0.000 0.898 65 S HN 0.165 nan 8.310 nan 0.000 0.555 66 T N 2.848 117.578 114.554 0.293 0.000 2.792 66 T HA 0.496 4.846 4.350 0.000 0.000 0.280 66 T C -0.408 174.358 174.700 0.111 0.000 0.990 66 T CA -0.470 61.735 62.100 0.174 0.000 0.960 66 T CB 0.402 69.317 68.868 0.078 0.000 0.939 66 T HN 0.317 nan 8.240 nan 0.000 0.439 67 L N 2.929 124.137 121.223 -0.025 0.000 2.344 67 L HA 0.562 4.902 4.340 0.000 0.000 0.272 67 L C -0.331 176.391 176.870 -0.248 0.000 1.035 67 L CA -1.046 53.792 54.840 -0.003 0.000 0.807 67 L CB 1.058 43.106 42.059 -0.019 0.000 1.237 67 L HN 0.678 nan 8.230 nan 0.000 0.442 68 H N 1.598 120.729 119.070 0.102 0.000 2.511 68 H HA 0.395 4.952 4.556 0.001 0.000 0.328 68 H C -0.760 174.592 175.328 0.040 0.000 1.044 68 H CA -0.543 55.542 56.048 0.062 0.000 1.212 68 H CB 1.735 31.525 29.762 0.047 0.000 1.428 68 H HN 0.237 nan 8.280 nan 0.000 0.483 69 L N 4.760 126.040 121.223 0.094 0.000 2.265 69 L HA 0.424 4.764 4.340 0.000 0.000 0.288 69 L C -1.093 175.817 176.870 0.066 0.000 1.058 69 L CA -0.418 54.459 54.840 0.062 0.000 0.809 69 L CB 0.686 42.766 42.059 0.035 0.000 1.179 69 L HN 0.455 nan 8.230 nan 0.000 0.429 70 V N 6.823 126.769 119.914 0.053 0.000 2.349 70 V HA 0.348 4.468 4.120 0.000 0.000 0.284 70 V C 0.262 176.373 176.094 0.027 0.000 1.014 70 V CA -0.704 61.620 62.300 0.040 0.000 0.826 70 V CB 1.220 33.064 31.823 0.036 0.000 1.009 70 V HN 0.641 nan 8.190 nan 0.000 0.431 71 L N 4.369 125.606 121.223 0.023 0.000 2.461 71 L HA 0.398 4.738 4.340 0.000 0.000 0.272 71 L C 1.016 177.894 176.870 0.014 0.000 1.197 71 L CA -0.308 54.542 54.840 0.017 0.000 0.836 71 L CB 0.326 42.394 42.059 0.015 0.000 1.105 71 L HN 0.562 nan 8.230 nan 0.000 0.477 72 R N 1.999 122.507 120.500 0.012 0.000 2.643 72 R HA 0.272 4.612 4.340 0.000 0.000 0.270 72 R C -0.461 175.844 176.300 0.009 0.000 1.061 72 R CA -0.440 55.666 56.100 0.010 0.000 1.107 72 R CB 0.372 30.678 30.300 0.010 0.000 0.999 72 R HN 0.454 nan 8.270 nan 0.000 0.460 73 L N 3.614 124.841 121.223 0.008 0.000 2.417 73 L HA 0.134 4.475 4.340 0.000 0.000 0.268 73 L C 1.954 178.827 176.870 0.006 0.000 1.158 73 L CA -0.177 54.667 54.840 0.006 0.000 0.819 73 L CB 0.729 42.791 42.059 0.005 0.000 1.112 73 L HN 0.644 nan 8.230 nan 0.000 0.458 74 R N 2.667 123.170 120.500 0.005 0.000 2.162 74 R HA -0.166 4.174 4.340 0.000 0.000 0.245 74 R C 0.938 177.241 176.300 0.004 0.000 1.129 74 R CA 1.057 57.160 56.100 0.005 0.000 0.940 74 R CB -0.756 29.547 30.300 0.004 0.000 0.875 74 R HN 0.940 nan 8.270 nan 0.000 0.437 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.102 45.100 0.004 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925