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 1k8a_1_Y DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.722 176.600 0.203 0.000 1.382 7 E CA 0.000 56.545 56.400 0.242 0.000 0.976 7 E CB 0.000 29.797 29.700 0.161 0.000 0.812 8 R N 0.479 121.118 120.500 0.232 0.000 2.829 8 R HA 0.473 4.813 4.340 0.000 0.000 0.284 8 R C -2.011 174.394 176.300 0.175 0.000 1.006 8 R CA -0.864 55.336 56.100 0.166 0.000 0.844 8 R CB 0.667 31.038 30.300 0.118 0.000 1.309 8 R HN 0.189 nan 8.270 nan 0.000 0.494 9 V N 1.706 121.687 119.914 0.113 0.000 2.398 9 V HA 0.573 4.693 4.120 0.000 0.000 0.286 9 V C -0.506 175.641 176.094 0.089 0.000 1.026 9 V CA -0.512 61.843 62.300 0.092 0.000 0.868 9 V CB 1.552 33.407 31.823 0.053 0.000 0.982 9 V HN 0.503 nan 8.190 nan 0.000 0.443 10 V N 3.381 123.354 119.914 0.099 0.000 2.823 10 V HA 0.497 4.617 4.120 0.000 0.000 0.312 10 V C -0.009 176.092 176.094 0.012 0.000 1.072 10 V CA -0.573 61.773 62.300 0.077 0.000 0.937 10 V CB 2.664 34.592 31.823 0.175 0.000 1.013 10 V HN 0.847 nan 8.190 nan 0.000 0.430 11 T N 5.649 120.188 114.554 -0.026 0.000 2.753 11 T HA 0.513 4.863 4.350 0.000 0.000 0.297 11 T C -0.268 174.331 174.700 -0.169 0.000 0.981 11 T CA -0.203 61.856 62.100 -0.068 0.000 0.956 11 T CB 0.198 69.040 68.868 -0.043 0.000 0.936 11 T HN 0.317 nan 8.240 nan 0.000 0.463 12 I N 6.657 127.082 120.570 -0.242 0.000 2.315 12 I HA 0.325 4.495 4.170 0.000 0.000 0.291 12 I C -2.146 173.836 176.117 -0.226 0.000 1.006 12 I CA -3.646 57.393 61.300 -0.435 0.000 1.265 12 I CB 0.561 38.317 38.000 -0.406 0.000 1.387 12 I HN 0.293 nan 8.210 nan 0.000 0.475 13 P HA 0.334 nan 4.420 nan 0.000 0.285 13 P C -0.301 176.966 177.300 -0.056 0.000 1.259 13 P CA -0.375 62.682 63.100 -0.072 0.000 0.794 13 P CB 1.734 33.422 31.700 -0.020 0.000 0.940 14 L N 3.211 124.408 121.223 -0.045 0.000 3.218 14 L HA 0.314 4.654 4.340 0.000 0.000 0.279 14 L C 2.097 178.949 176.870 -0.030 0.000 1.287 14 L CA -0.334 54.483 54.840 -0.038 0.000 1.024 14 L CB -0.166 41.862 42.059 -0.052 0.000 1.409 14 L HN 0.337 nan 8.230 nan 0.000 0.580 15 R N -1.471 119.019 120.500 -0.018 0.000 2.148 15 R HA -0.069 4.271 4.340 0.000 0.000 0.223 15 R C 0.640 176.933 176.300 -0.012 0.000 1.088 15 R CA 1.151 57.243 56.100 -0.014 0.000 0.985 15 R CB -0.210 30.087 30.300 -0.005 0.000 0.880 15 R HN 0.140 nan 8.270 nan 0.000 0.451 16 D N 1.289 121.687 120.400 -0.005 0.000 2.371 16 D HA 0.028 4.668 4.640 0.000 0.000 0.221 16 D C 1.503 177.794 176.300 -0.016 0.000 0.986 16 D CA 1.041 55.038 54.000 -0.003 0.000 0.899 16 D CB 0.289 41.095 40.800 0.010 0.000 0.902 16 D HN 0.461 nan 8.370 nan 0.000 0.530 17 A N 0.468 123.271 122.820 -0.028 0.000 2.167 17 A HA -0.078 4.242 4.320 0.000 0.000 0.214 17 A C 1.990 179.545 177.584 -0.048 0.000 1.151 17 A CA 0.394 52.404 52.037 -0.046 0.000 0.735 17 A CB -0.207 18.754 19.000 -0.066 0.000 0.802 17 A HN 0.099 nan 8.150 nan 0.000 0.467 18 R N -0.420 120.058 120.500 -0.036 0.000 2.276 18 R HA 0.087 4.427 4.340 0.000 0.000 0.203 18 R C 2.118 178.404 176.300 -0.023 0.000 1.017 18 R CA 0.743 56.824 56.100 -0.031 0.000 1.010 18 R CB -0.259 30.027 30.300 -0.023 0.000 0.900 18 R HN 0.466 nan 8.270 nan 0.000 0.469 19 A N 1.206 124.013 122.820 -0.020 0.000 2.015 19 A HA -0.112 4.208 4.320 0.000 0.000 0.219 19 A C 0.974 178.547 177.584 -0.018 0.000 1.163 19 A CA 0.567 52.596 52.037 -0.014 0.000 0.646 19 A CB -0.044 18.950 19.000 -0.010 0.000 0.806 19 A HN 0.193 nan 8.150 nan 0.000 0.448 20 E N 0.947 121.129 120.200 -0.031 0.000 2.313 20 E HA 0.333 4.683 4.350 0.000 0.000 0.272 20 E C -2.488 174.083 176.600 -0.047 0.000 1.038 20 E CA -2.674 53.700 56.400 -0.044 0.000 0.863 20 E CB 0.577 30.236 29.700 -0.067 0.000 1.060 20 E HN 0.149 nan 8.360 nan 0.000 0.402 21 P HA -0.083 nan 4.420 nan 0.000 0.262 21 P C -0.117 177.158 177.300 -0.041 0.000 1.182 21 P CA 0.086 63.188 63.100 0.004 0.000 0.761 21 P CB 0.619 32.362 31.700 0.072 0.000 0.795 22 N N 2.355 121.074 118.700 0.032 0.000 2.091 22 N HA -0.207 4.533 4.740 0.000 0.000 0.193 22 N C 1.590 177.101 175.510 0.001 0.000 1.021 22 N CA 1.529 54.585 53.050 0.011 0.000 0.862 22 N CB -0.934 37.574 38.487 0.034 0.000 1.018 22 N HN 0.676 nan 8.380 nan 0.000 0.429 23 H N -0.085 118.959 119.070 -0.045 0.000 2.568 23 H HA 0.139 4.695 4.556 0.000 0.000 0.275 23 H C -0.025 175.264 175.328 -0.064 0.000 1.028 23 H CA 0.623 56.643 56.048 -0.046 0.000 1.173 23 H CB -0.139 29.611 29.762 -0.021 0.000 1.335 23 H HN 0.202 nan 8.280 nan 0.000 0.614 24 K N 0.616 120.746 120.400 -0.451 0.000 2.734 24 K HA 0.250 4.570 4.320 0.000 0.000 0.200 24 K C 1.318 177.743 176.600 -0.292 0.000 1.120 24 K CA -0.309 55.730 56.287 -0.414 0.000 1.067 24 K CB 0.965 33.161 32.500 -0.506 0.000 0.771 24 K HN 0.048 nan 8.250 nan 0.000 0.481 25 R N 0.998 121.340 120.500 -0.263 0.000 2.070 25 R HA -0.100 4.240 4.340 0.000 0.000 0.233 25 R C 2.289 178.408 176.300 -0.302 0.000 1.137 25 R CA 1.686 57.648 56.100 -0.230 0.000 0.945 25 R CB -0.435 29.750 30.300 -0.192 0.000 0.845 25 R HN 0.217 nan 8.270 nan 0.000 0.430 26 A N 2.180 124.697 122.820 -0.505 0.000 1.881 26 A HA -0.313 4.007 4.320 0.000 0.000 0.219 26 A C 1.628 178.946 177.584 -0.442 0.000 1.215 26 A CA 2.478 54.042 52.037 -0.789 0.000 0.648 26 A CB -0.875 17.009 19.000 -1.860 0.000 0.832 26 A HN 0.326 nan 8.150 nan 0.000 0.455 27 D N -0.664 119.565 120.400 -0.285 0.000 2.092 27 D HA -0.157 4.483 4.640 0.000 0.000 0.193 27 D C 1.883 178.163 176.300 -0.033 0.000 0.994 27 D CA 1.749 55.746 54.000 -0.005 0.000 0.828 27 D CB -0.317 40.502 40.800 0.030 0.000 0.963 27 D HN 0.423 nan 8.370 nan 0.000 0.450 28 K N 0.965 121.314 120.400 -0.085 0.000 2.063 28 K HA -0.046 4.274 4.320 0.000 0.000 0.208 28 K C 1.862 178.435 176.600 -0.046 0.000 1.048 28 K CA 1.501 57.753 56.287 -0.058 0.000 0.928 28 K CB -0.735 31.721 32.500 -0.073 0.000 0.713 28 K HN 0.089 nan 8.250 nan 0.000 0.442 29 A N 0.310 123.082 122.820 -0.081 0.000 1.873 29 A HA -0.219 4.101 4.320 0.000 0.000 0.218 29 A C 2.208 179.781 177.584 -0.019 0.000 1.193 29 A CA 2.269 54.267 52.037 -0.064 0.000 0.629 29 A CB -0.667 18.265 19.000 -0.112 0.000 0.826 29 A HN 0.405 nan 8.150 nan 0.000 0.447 30 M N -0.271 119.332 119.600 0.006 0.000 2.195 30 M HA -0.080 4.400 4.480 0.000 0.000 0.260 30 M C 1.760 178.089 176.300 0.048 0.000 1.066 30 M CA 1.344 56.682 55.300 0.062 0.000 1.089 30 M CB -0.605 32.084 32.600 0.147 0.000 1.377 30 M HN 0.479 nan 8.290 nan 0.000 0.411 31 I N -1.530 119.061 120.570 0.034 0.000 2.333 31 I HA -0.265 3.905 4.170 0.000 0.000 0.246 31 I C 1.980 178.120 176.117 0.038 0.000 1.106 31 I CA 0.788 62.107 61.300 0.032 0.000 1.411 31 I CB -0.393 37.620 38.000 0.022 0.000 1.082 31 I HN 0.224 nan 8.210 nan 0.000 0.420 32 L N 0.619 121.862 121.223 0.032 0.000 2.042 32 L HA -0.235 4.105 4.340 0.000 0.000 0.210 32 L C 2.552 179.472 176.870 0.083 0.000 1.076 32 L CA 1.552 56.423 54.840 0.053 0.000 0.749 32 L CB -0.488 41.589 42.059 0.029 0.000 0.893 32 L HN 0.231 nan 8.230 nan 0.000 0.432 33 I N -0.403 120.197 120.570 0.051 0.000 2.208 33 I HA -0.331 3.839 4.170 0.000 0.000 0.245 33 I C 2.870 179.041 176.117 0.090 0.000 1.097 33 I CA 1.362 62.694 61.300 0.054 0.000 1.363 33 I CB -0.371 37.643 38.000 0.024 0.000 1.051 33 I HN 0.280 nan 8.210 nan 0.000 0.413 34 R N 1.240 121.779 120.500 0.064 0.000 2.092 34 R HA -0.161 4.179 4.340 0.000 0.000 0.231 34 R C 1.983 178.326 176.300 0.071 0.000 1.119 34 R CA 1.452 57.582 56.100 0.051 0.000 0.970 34 R CB -0.057 30.261 30.300 0.030 0.000 0.864 34 R HN 0.429 nan 8.270 nan 0.000 0.440 35 E N -0.810 119.441 120.200 0.086 0.000 2.208 35 E HA -0.193 4.157 4.350 0.000 0.000 0.193 35 E C 1.838 178.509 176.600 0.117 0.000 0.988 35 E CA 0.625 57.071 56.400 0.077 0.000 0.828 35 E CB -0.185 29.553 29.700 0.063 0.000 0.763 35 E HN 0.483 nan 8.360 nan 0.000 0.478 36 H N 1.346 120.474 119.070 0.097 0.000 2.299 36 H HA -0.030 4.526 4.556 0.000 0.000 0.302 36 H C 2.194 177.693 175.328 0.286 0.000 1.078 36 H CA 1.131 57.300 56.048 0.202 0.000 1.323 36 H CB 0.053 29.922 29.762 0.180 0.000 1.381 36 H HN 0.118 nan 8.280 nan 0.000 0.498 37 L N 0.270 121.695 121.223 0.336 0.000 2.046 37 L HA -0.154 4.186 4.340 0.000 0.000 0.208 37 L C 3.093 180.104 176.870 0.234 0.000 1.077 37 L CA 1.036 56.043 54.840 0.278 0.000 0.747 37 L CB -0.588 41.482 42.059 0.019 0.000 0.896 37 L HN 0.260 nan 8.230 nan 0.000 0.432 38 A N 0.114 123.000 122.820 0.110 0.000 1.933 38 A HA -0.250 4.070 4.320 0.000 0.000 0.218 38 A C 2.416 180.026 177.584 0.043 0.000 1.175 38 A CA 2.069 54.142 52.037 0.062 0.000 0.628 38 A CB -0.385 18.628 19.000 0.023 0.000 0.814 38 A HN 0.399 nan 8.150 nan 0.000 0.444 39 K N -1.380 119.008 120.400 -0.020 0.000 2.021 39 K HA -0.130 4.190 4.320 0.000 0.000 0.205 39 K C 1.814 178.289 176.600 -0.208 0.000 1.047 39 K CA 1.126 57.310 56.287 -0.171 0.000 0.943 39 K CB -0.375 31.916 32.500 -0.349 0.000 0.725 39 K HN 0.569 nan 8.250 nan 0.000 0.439 40 H N -1.103 117.943 119.070 -0.039 0.000 2.545 40 H HA -0.055 4.501 4.556 0.000 0.000 0.282 40 H C 0.452 175.681 175.328 -0.166 0.000 1.020 40 H CA 0.905 56.893 56.048 -0.101 0.000 1.243 40 H CB 0.183 29.859 29.762 -0.143 0.000 1.377 40 H HN 0.200 nan 8.280 nan 0.000 0.581 41 F N 0.169 120.141 119.950 0.036 0.000 2.735 41 F HA 0.184 4.711 4.527 0.000 0.000 0.304 41 F C 0.712 176.504 175.800 -0.012 0.000 1.119 41 F CA -0.376 57.636 58.000 0.021 0.000 1.280 41 F CB 0.357 39.370 39.000 0.022 0.000 0.994 41 F HN -0.277 nan 8.300 nan 0.000 0.520 42 S N 1.060 116.809 115.700 0.081 0.000 3.231 42 S HA -0.108 4.362 4.470 0.000 0.000 0.334 42 S C -0.173 174.455 174.600 0.046 0.000 0.910 42 S CA 0.223 58.441 58.200 0.030 0.000 1.342 42 S CB -1.192 62.010 63.200 0.003 0.000 0.950 42 S HN 0.150 nan 8.310 nan 0.000 0.526 43 V N 0.955 120.895 119.914 0.044 0.000 3.188 43 V HA 0.390 4.510 4.120 0.000 0.000 0.305 43 V C -0.295 175.801 176.094 0.002 0.000 1.232 43 V CA -1.214 61.098 62.300 0.020 0.000 1.043 43 V CB 2.337 34.170 31.823 0.017 0.000 1.068 43 V HN 0.384 nan 8.190 nan 0.000 0.439 44 D N 1.008 121.402 120.400 -0.011 0.000 2.350 44 D HA 0.252 4.892 4.640 0.000 0.000 0.249 44 D C 1.166 177.456 176.300 -0.016 0.000 1.119 44 D CA -0.017 53.975 54.000 -0.013 0.000 0.886 44 D CB 1.094 41.884 40.800 -0.016 0.000 1.195 44 D HN 0.617 nan 8.370 nan 0.000 0.437 45 E N 1.294 121.489 120.200 -0.010 0.000 2.331 45 E HA -0.181 4.170 4.350 0.000 0.000 0.199 45 E C 0.545 177.136 176.600 -0.015 0.000 1.008 45 E CA 0.706 57.101 56.400 -0.008 0.000 0.843 45 E CB 0.143 29.843 29.700 -0.000 0.000 0.761 45 E HN 0.489 nan 8.360 nan 0.000 0.507 46 D N 0.943 121.332 120.400 -0.017 0.000 2.183 46 D HA -0.066 4.574 4.640 0.000 0.000 0.203 46 D C 1.769 178.050 176.300 -0.031 0.000 0.969 46 D CA 0.996 54.984 54.000 -0.020 0.000 0.842 46 D CB 0.067 40.857 40.800 -0.017 0.000 0.957 46 D HN 0.188 nan 8.370 nan 0.000 0.484 47 A N 0.796 123.591 122.820 -0.041 0.000 2.208 47 A HA 0.108 4.428 4.320 0.000 0.000 0.209 47 A C 1.059 178.590 177.584 -0.088 0.000 1.161 47 A CA 0.024 52.022 52.037 -0.065 0.000 0.782 47 A CB 0.166 19.122 19.000 -0.073 0.000 0.816 47 A HN 0.004 nan 8.150 nan 0.000 0.477 48 V N 1.234 121.105 119.914 -0.072 0.000 2.455 48 V HA 0.292 4.412 4.120 0.000 0.000 0.273 48 V C 0.405 176.457 176.094 -0.071 0.000 1.045 48 V CA -0.319 61.928 62.300 -0.088 0.000 0.976 48 V CB 0.672 32.456 31.823 -0.065 0.000 0.993 48 V HN 0.583 nan 8.190 nan 0.000 0.475 49 R N 5.863 126.311 120.500 -0.086 0.000 2.387 49 R HA 0.636 4.976 4.340 0.000 0.000 0.314 49 R C -1.415 174.854 176.300 -0.051 0.000 0.958 49 R CA -0.604 55.462 56.100 -0.057 0.000 0.846 49 R CB 1.011 31.280 30.300 -0.052 0.000 1.147 49 R HN 0.702 nan 8.270 nan 0.000 0.447 50 L N 3.999 125.204 121.223 -0.030 0.000 2.265 50 L HA 0.309 4.649 4.340 0.000 0.000 0.289 50 L C -0.231 176.632 176.870 -0.012 0.000 1.033 50 L CA -1.021 53.807 54.840 -0.020 0.000 0.814 50 L CB 1.449 43.506 42.059 -0.003 0.000 1.203 50 L HN 0.748 nan 8.230 nan 0.000 0.423 51 D N 5.196 125.589 120.400 -0.011 0.000 2.455 51 D HA 0.042 4.682 4.640 0.000 0.000 0.241 51 D C -1.526 174.773 176.300 -0.001 0.000 1.138 51 D CA -0.979 53.018 54.000 -0.005 0.000 0.877 51 D CB 1.267 42.066 40.800 -0.001 0.000 1.187 51 D HN 0.239 nan 8.370 nan 0.000 0.451 52 P HA -0.268 nan 4.420 nan 0.000 0.218 52 P C 1.170 178.472 177.300 0.002 0.000 1.147 52 P CA 1.681 64.774 63.100 -0.011 0.000 0.827 52 P CB -0.042 31.645 31.700 -0.021 0.000 0.778 53 S N -0.891 114.813 115.700 0.007 0.000 2.359 53 S HA -0.217 4.253 4.470 0.000 0.000 0.223 53 S C 1.926 176.543 174.600 0.028 0.000 1.039 53 S CA 1.426 59.635 58.200 0.015 0.000 1.042 53 S CB -1.699 61.508 63.200 0.011 0.000 0.915 53 S HN 0.103 nan 8.310 nan 0.000 0.439 54 I N 2.643 123.229 120.570 0.027 0.000 2.163 54 I HA -0.229 3.941 4.170 0.000 0.000 0.243 54 I C 2.858 179.021 176.117 0.076 0.000 1.085 54 I CA 1.815 63.138 61.300 0.038 0.000 1.347 54 I CB -0.752 37.264 38.000 0.026 0.000 1.044 54 I HN 0.388 nan 8.210 nan 0.000 0.408 55 N N 1.245 119.992 118.700 0.078 0.000 2.025 55 N HA -0.235 4.505 4.740 0.000 0.000 0.194 55 N C 1.737 177.363 175.510 0.192 0.000 1.044 55 N CA 1.831 54.965 53.050 0.140 0.000 0.851 55 N CB -0.123 38.383 38.487 0.031 0.000 1.036 55 N HN 0.295 nan 8.380 nan 0.000 0.422 56 E N -0.386 119.868 120.200 0.091 0.000 2.160 56 E HA -0.170 4.180 4.350 0.000 0.000 0.195 56 E C 1.904 178.581 176.600 0.130 0.000 0.991 56 E CA 1.006 57.465 56.400 0.099 0.000 0.810 56 E CB -0.221 29.503 29.700 0.040 0.000 0.742 56 E HN 0.530 nan 8.360 nan 0.000 0.466 57 A N 1.471 124.351 122.820 0.099 0.000 1.877 57 A HA -0.115 4.205 4.320 0.000 0.000 0.216 57 A C 2.394 180.027 177.584 0.083 0.000 1.186 57 A CA 1.705 53.785 52.037 0.073 0.000 0.620 57 A CB -0.611 18.416 19.000 0.045 0.000 0.822 57 A HN 0.302 nan 8.150 nan 0.000 0.443 58 A N -2.125 120.763 122.820 0.114 0.000 1.968 58 A HA -0.048 4.272 4.320 0.000 0.000 0.217 58 A C 1.698 179.284 177.584 0.003 0.000 1.169 58 A CA 1.141 53.205 52.037 0.046 0.000 0.638 58 A CB -0.665 18.359 19.000 0.040 0.000 0.812 58 A HN 0.723 nan 8.150 nan 0.000 0.446 59 W N -0.666 120.629 121.300 -0.010 0.000 3.290 59 W HA 0.437 5.097 4.660 -0.000 0.000 0.287 59 W C 2.212 178.729 176.519 -0.004 0.000 1.288 59 W CA -0.065 57.276 57.345 -0.007 0.000 1.725 59 W CB -0.131 29.325 29.460 -0.006 0.000 1.103 59 W HN 0.377 nan 8.180 nan 0.000 0.670 60 A N 1.275 124.197 122.820 0.170 0.000 1.929 60 A HA -0.261 4.059 4.320 0.000 0.000 0.221 60 A C 1.855 179.485 177.584 0.076 0.000 1.211 60 A CA 1.758 53.855 52.037 0.101 0.000 0.657 60 A CB -0.530 18.506 19.000 0.060 0.000 0.827 60 A HN 0.363 nan 8.150 nan 0.000 0.462 61 R N -0.995 119.532 120.500 0.045 0.000 2.586 61 R HA 0.413 4.753 4.340 0.000 0.000 0.306 61 R C 0.608 176.923 176.300 0.025 0.000 1.079 61 R CA 0.359 56.475 56.100 0.028 0.000 1.083 61 R CB -0.130 30.172 30.300 0.004 0.000 1.306 61 R HN 0.803 nan 8.270 nan 0.000 0.567 62 G N 0.910 109.749 108.800 0.065 0.000 2.655 62 G HA2 -0.265 3.695 3.960 0.000 0.000 0.680 62 G HA3 -0.265 3.695 3.960 0.000 0.000 0.680 62 G C -0.119 174.742 174.900 -0.064 0.000 1.302 62 G CA -0.403 44.739 45.100 0.069 0.000 0.872 62 G HN 0.304 nan 8.290 nan 0.000 0.540 63 R N -0.160 120.284 120.500 -0.093 0.000 2.189 63 R HA 0.256 4.596 4.340 0.000 0.000 0.218 63 R C 2.600 178.720 176.300 -0.300 0.000 1.074 63 R CA 2.185 58.062 56.100 -0.373 0.000 0.991 63 R CB -0.320 29.877 30.300 -0.172 0.000 0.883 63 R HN 0.970 nan 8.270 nan 0.000 0.457 64 A N -0.242 122.491 122.820 -0.145 0.000 2.252 64 A HA 0.154 4.474 4.320 0.000 0.000 0.213 64 A C 0.002 177.530 177.584 -0.095 0.000 1.188 64 A CA -0.109 51.868 52.037 -0.101 0.000 0.863 64 A CB 0.395 19.380 19.000 -0.024 0.000 0.893 64 A HN 0.183 nan 8.150 nan 0.000 0.495 65 N N 1.323 119.964 118.700 -0.097 0.000 3.112 65 N HA 0.168 4.908 4.740 0.000 0.000 0.270 65 N C -1.032 174.423 175.510 -0.092 0.000 1.385 65 N CA 0.126 53.132 53.050 -0.073 0.000 0.986 65 N CB 0.920 39.383 38.487 -0.040 0.000 1.261 65 N HN 0.032 nan 8.380 nan 0.000 0.495 66 T N 2.697 117.180 114.554 -0.117 0.000 2.889 66 T HA 0.295 4.645 4.350 0.000 0.000 0.291 66 T C -1.880 172.775 174.700 -0.075 0.000 0.995 66 T CA -0.869 61.159 62.100 -0.119 0.000 1.092 66 T CB 1.190 69.964 68.868 -0.156 0.000 0.954 66 T HN 0.271 nan 8.240 nan 0.000 0.506 67 P HA 0.131 nan 4.420 nan 0.000 0.272 67 P C 0.690 177.963 177.300 -0.044 0.000 1.223 67 P CA -0.343 62.733 63.100 -0.041 0.000 0.784 67 P CB 0.775 32.456 31.700 -0.031 0.000 0.923 68 S N 1.149 116.827 115.700 -0.036 0.000 2.447 68 S HA -0.030 4.440 4.470 0.000 0.000 0.233 68 S C 0.674 175.251 174.600 -0.039 0.000 1.006 68 S CA 0.699 58.877 58.200 -0.035 0.000 0.957 68 S CB -0.311 62.873 63.200 -0.027 0.000 0.773 68 S HN 0.502 nan 8.310 nan 0.000 0.507 69 K N -0.347 120.029 120.400 -0.040 0.000 2.430 69 K HA 0.759 5.079 4.320 0.000 0.000 0.268 69 K C -1.593 174.978 176.600 -0.048 0.000 1.043 69 K CA -0.887 55.370 56.287 -0.049 0.000 0.899 69 K CB 2.099 34.574 32.500 -0.041 0.000 1.472 69 K HN 0.148 nan 8.250 nan 0.000 0.451 70 I N 0.771 121.308 120.570 -0.056 0.000 2.731 70 I HA 0.198 4.368 4.170 0.000 0.000 0.286 70 I C -1.644 174.445 176.117 -0.046 0.000 1.421 70 I CA -0.423 60.851 61.300 -0.043 0.000 1.071 70 I CB 1.473 39.450 38.000 -0.038 0.000 1.375 70 I HN 0.488 nan 8.210 nan 0.000 0.425 71 R N 5.291 125.775 120.500 -0.026 0.000 2.340 71 R HA 0.642 4.982 4.340 0.000 0.000 0.300 71 R C -1.104 175.192 176.300 -0.008 0.000 1.069 71 R CA -0.322 55.768 56.100 -0.016 0.000 0.984 71 R CB 1.750 32.047 30.300 -0.005 0.000 1.003 71 R HN 0.374 nan 8.270 nan 0.000 0.459 72 V N 3.872 123.786 119.914 0.001 0.000 2.760 72 V HA 0.357 4.477 4.120 0.000 0.000 0.309 72 V C -0.852 175.262 176.094 0.033 0.000 1.077 72 V CA -0.870 61.436 62.300 0.009 0.000 0.910 72 V CB 2.020 33.841 31.823 -0.003 0.000 1.008 72 V HN 0.685 nan 8.190 nan 0.000 0.424 73 R N 4.414 124.929 120.500 0.025 0.000 2.229 73 R HA 0.805 5.145 4.340 0.000 0.000 0.332 73 R C -0.558 175.747 176.300 0.009 0.000 0.989 73 R CA -0.013 56.112 56.100 0.041 0.000 0.842 73 R CB 1.293 31.616 30.300 0.038 0.000 1.119 73 R HN 0.849 nan 8.270 nan 0.000 0.456 74 A N 2.953 125.781 122.820 0.013 0.000 2.413 74 A HA 0.851 5.171 4.320 0.000 0.000 0.307 74 A C -1.385 176.187 177.584 -0.020 0.000 1.087 74 A CA -0.624 51.327 52.037 -0.143 0.000 0.750 74 A CB 1.926 20.586 19.000 -0.566 0.000 1.296 74 A HN 0.801 nan 8.150 nan 0.000 0.423 75 A N 1.007 123.804 122.820 -0.038 0.000 2.413 75 A HA 0.857 5.177 4.320 0.000 0.000 0.307 75 A C -0.328 177.303 177.584 0.079 0.000 1.087 75 A CA -0.678 51.449 52.037 0.149 0.000 0.750 75 A CB 1.261 20.416 19.000 0.258 0.000 1.296 75 A HN 1.039 nan 8.150 nan 0.000 0.423 76 R N 0.872 121.508 120.500 0.228 0.000 2.599 76 R HA 0.792 5.132 4.340 0.000 0.000 0.295 76 R C -1.074 175.348 176.300 0.203 0.000 0.963 76 R CA -0.363 55.794 56.100 0.095 0.000 0.883 76 R CB 0.946 31.403 30.300 0.262 0.000 1.171 76 R HN 1.254 nan 8.270 nan 0.000 0.450 77 F N -0.078 119.904 119.950 0.052 0.000 3.870 77 F HA 0.414 4.941 4.527 0.000 0.000 0.319 77 F C -0.986 174.829 175.800 0.025 0.000 0.975 77 F CA -0.557 57.466 58.000 0.037 0.000 0.799 77 F CB 0.080 39.099 39.000 0.030 0.000 1.712 77 F HN 0.818 nan 8.300 nan 0.000 0.460 78 E N -0.161 120.339 120.200 0.499 0.000 8.959 78 E HA -0.190 4.160 4.350 0.000 0.000 0.409 78 E C 0.077 176.755 176.600 0.130 0.000 1.446 78 E CA 1.100 57.685 56.400 0.309 0.000 2.542 78 E CB -0.478 29.362 29.700 0.234 0.000 1.118 78 E HN 0.899 nan 8.360 nan 0.000 0.379 79 E N 0.566 120.820 120.200 0.091 0.000 2.435 79 E HA 0.037 4.387 4.350 0.000 0.000 0.195 79 E C 1.343 177.961 176.600 0.030 0.000 1.029 79 E CA 1.544 57.976 56.400 0.054 0.000 0.865 79 E CB 0.147 29.874 29.700 0.046 0.000 0.833 79 E HN 0.450 nan 8.360 nan 0.000 0.510 80 E N 0.301 120.511 120.200 0.016 0.000 2.541 80 E HA 0.223 4.573 4.350 0.000 0.000 0.219 80 E C -0.261 176.330 176.600 -0.015 0.000 0.922 80 E CA 0.270 56.670 56.400 -0.000 0.000 1.095 80 E CB 0.569 30.266 29.700 -0.006 0.000 1.112 80 E HN 0.257 nan 8.360 nan 0.000 0.516 81 G N 2.341 111.126 108.800 -0.026 0.000 3.307 81 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 81 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 81 G C -0.595 174.241 174.900 -0.107 0.000 0.983 81 G CA 0.167 45.238 45.100 -0.049 0.000 0.804 81 G HN 0.260 nan 8.290 nan 0.000 0.531 82 E N 0.490 120.568 120.200 -0.203 0.000 2.429 82 E HA 0.809 5.159 4.350 0.000 0.000 0.280 82 E C -0.461 175.910 176.600 -0.380 0.000 1.068 82 E CA -0.895 55.343 56.400 -0.270 0.000 0.837 82 E CB 1.221 30.737 29.700 -0.306 0.000 1.357 82 E HN 2.069 nan 8.360 nan 0.000 0.455 83 A N 1.319 123.941 122.820 -0.329 0.000 2.422 83 A HA 0.714 5.034 4.320 0.000 0.000 0.302 83 A C -1.137 176.278 177.584 -0.283 0.000 1.041 83 A CA -0.745 51.082 52.037 -0.350 0.000 0.708 83 A CB 1.047 19.808 19.000 -0.398 0.000 1.257 83 A HN 0.533 nan 8.150 nan 0.000 0.414 84 I N 2.701 123.140 120.570 -0.218 0.000 2.406 84 I HA 0.525 4.695 4.170 0.000 0.000 0.290 84 I C -0.804 175.255 176.117 -0.095 0.000 0.999 84 I CA -0.782 60.456 61.300 -0.104 0.000 1.124 84 I CB 1.906 39.913 38.000 0.011 0.000 1.289 84 I HN 0.404 nan 8.210 nan 0.000 0.441 85 V N 5.294 125.156 119.914 -0.088 0.000 3.001 85 V HA 0.630 4.750 4.120 0.000 0.000 0.314 85 V C -0.541 175.534 176.094 -0.032 0.000 1.099 85 V CA -0.624 61.630 62.300 -0.077 0.000 0.989 85 V CB 2.260 34.013 31.823 -0.115 0.000 1.040 85 V HN 0.921 nan 8.190 nan 0.000 0.434 86 E N 1.383 121.572 120.200 -0.018 0.000 2.447 86 E HA 0.804 5.154 4.350 0.000 0.000 0.279 86 E C -0.505 176.097 176.600 0.003 0.000 1.053 86 E CA -0.868 55.531 56.400 -0.003 0.000 0.840 86 E CB 1.834 31.537 29.700 0.005 0.000 1.409 86 E HN 0.895 nan 8.360 nan 0.000 0.461 87 A N 0.608 123.433 122.820 0.007 0.000 2.307 87 A HA 0.336 4.656 4.320 0.000 0.000 0.271 87 A C -0.108 177.483 177.584 0.011 0.000 1.188 87 A CA 0.225 52.268 52.037 0.009 0.000 0.810 87 A CB 0.014 19.021 19.000 0.012 0.000 1.123 87 A HN 0.641 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.708 29.700 0.014 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440