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 3h0r_1_C DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.047 176.094 -0.078 0.000 1.182 2 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 2 V CB 0.000 31.468 31.823 -0.592 0.000 1.184 3 D N 3.046 123.444 120.400 -0.003 0.000 2.364 3 D HA 0.182 4.821 4.640 -0.001 0.000 0.236 3 D C 1.039 177.435 176.300 0.159 0.000 1.221 3 D CA 0.189 54.240 54.000 0.085 0.000 0.891 3 D CB 0.610 41.474 40.800 0.107 0.000 1.190 3 D HN 0.596 nan 8.370 nan 0.000 0.449 4 R N 0.529 121.102 120.500 0.122 0.000 2.073 4 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 4 R C 1.789 178.178 176.300 0.148 0.000 1.134 4 R CA 1.329 57.505 56.100 0.126 0.000 0.952 4 R CB -0.036 30.312 30.300 0.080 0.000 0.850 4 R HN 0.559 nan 8.270 nan 0.000 0.433 5 E N -0.682 119.596 120.200 0.130 0.000 2.147 5 E HA -0.274 4.075 4.350 -0.001 0.000 0.199 5 E C 1.583 178.277 176.600 0.157 0.000 1.005 5 E CA 1.740 58.211 56.400 0.117 0.000 0.810 5 E CB -0.227 29.534 29.700 0.101 0.000 0.736 5 E HN 0.479 nan 8.360 nan 0.000 0.460 6 W N 0.245 121.558 121.300 0.022 0.000 2.379 6 W HA -0.198 4.463 4.660 0.001 0.000 0.307 6 W C 2.087 178.622 176.519 0.028 0.000 1.200 6 W CA 1.527 58.885 57.345 0.022 0.000 1.297 6 W CB -0.338 29.135 29.460 0.021 0.000 1.140 6 W HN -0.120 nan 8.180 nan 0.000 0.507 7 V N 1.301 121.447 119.914 0.386 0.000 2.332 7 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 7 V C 2.258 178.377 176.094 0.041 0.000 1.055 7 V CA 2.015 64.460 62.300 0.240 0.000 1.038 7 V CB -1.167 30.835 31.823 0.299 0.000 0.651 7 V HN 0.257 nan 8.190 nan 0.000 0.450 8 L N -0.214 121.035 121.223 0.043 0.000 2.027 8 L HA -0.194 4.145 4.340 -0.001 0.000 0.206 8 L C 2.638 179.471 176.870 -0.062 0.000 1.074 8 L CA 2.018 56.860 54.840 0.003 0.000 0.745 8 L CB -0.661 41.411 42.059 0.021 0.000 0.898 8 L HN 0.292 nan 8.230 nan 0.000 0.433 9 K N 0.322 120.660 120.400 -0.103 0.000 2.103 9 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 9 K C 2.016 178.482 176.600 -0.223 0.000 1.048 9 K CA 1.331 57.529 56.287 -0.148 0.000 0.930 9 K CB 0.103 32.508 32.500 -0.159 0.000 0.716 9 K HN 0.188 nan 8.250 nan 0.000 0.444 10 I N 0.930 121.289 120.570 -0.352 0.000 2.500 10 I HA -0.097 4.072 4.170 -0.001 0.000 0.252 10 I C 2.436 178.426 176.117 -0.211 0.000 1.142 10 I CA 0.943 62.011 61.300 -0.386 0.000 1.451 10 I CB -1.246 36.336 38.000 -0.697 0.000 1.093 10 I HN 0.175 nan 8.210 nan 0.000 0.430 11 A N 0.834 123.570 122.820 -0.140 0.000 1.898 11 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 11 A C 2.430 179.982 177.584 -0.053 0.000 1.181 11 A CA 1.519 53.521 52.037 -0.059 0.000 0.620 11 A CB -0.473 18.525 19.000 -0.002 0.000 0.819 11 A HN 0.281 nan 8.150 nan 0.000 0.442 12 K N -0.415 119.948 120.400 -0.061 0.000 2.009 12 K HA -0.114 4.206 4.320 -0.001 0.000 0.210 12 K C 1.880 178.447 176.600 -0.055 0.000 1.049 12 K CA 1.618 57.876 56.287 -0.048 0.000 0.929 12 K CB -0.387 32.084 32.500 -0.048 0.000 0.714 12 K HN 0.457 nan 8.250 nan 0.000 0.440 13 L N -0.050 121.126 121.223 -0.078 0.000 2.129 13 L HA -0.223 4.116 4.340 -0.001 0.000 0.212 13 L C 2.190 179.024 176.870 -0.061 0.000 1.087 13 L CA 1.441 56.237 54.840 -0.073 0.000 0.757 13 L CB -0.283 41.717 42.059 -0.098 0.000 0.896 13 L HN 0.294 nan 8.230 nan 0.000 0.434 14 A N -1.885 120.897 122.820 -0.062 0.000 2.267 14 A HA 0.097 4.416 4.320 -0.001 0.000 0.213 14 A C 0.488 178.053 177.584 -0.031 0.000 1.192 14 A CA -0.301 51.706 52.037 -0.049 0.000 0.851 14 A CB 0.181 19.146 19.000 -0.058 0.000 0.881 14 A HN 0.301 nan 8.150 nan 0.000 0.494 15 R N -1.133 119.351 120.500 -0.027 0.000 3.152 15 R HA -0.147 4.192 4.340 -0.001 0.000 0.252 15 R C -1.284 175.014 176.300 -0.004 0.000 0.930 15 R CA 0.663 56.754 56.100 -0.015 0.000 0.642 15 R CB -2.892 27.399 30.300 -0.015 0.000 1.205 15 R HN 0.515 nan 8.270 nan 0.000 0.452 16 L N 0.020 121.245 121.223 0.003 0.000 2.372 16 L HA 0.334 4.673 4.340 -0.001 0.000 0.273 16 L C 0.821 177.707 176.870 0.027 0.000 0.989 16 L CA -0.441 54.413 54.840 0.024 0.000 0.841 16 L CB 2.104 44.192 42.059 0.047 0.000 1.225 16 L HN 0.099 nan 8.230 nan 0.000 0.414 17 E N 4.455 124.668 120.200 0.021 0.000 1.985 17 E HA 0.168 4.517 4.350 -0.001 0.000 0.268 17 E C -0.566 176.050 176.600 0.027 0.000 1.219 17 E CA -0.294 56.117 56.400 0.018 0.000 0.942 17 E CB 0.491 30.197 29.700 0.011 0.000 1.045 17 E HN 0.512 nan 8.360 nan 0.000 0.413 18 L N 4.560 125.805 121.223 0.037 0.000 2.410 18 L HA 0.112 4.451 4.340 -0.001 0.000 0.273 18 L C 0.695 177.566 176.870 0.003 0.000 1.152 18 L CA 0.238 55.101 54.840 0.038 0.000 0.855 18 L CB 0.579 42.682 42.059 0.073 0.000 1.129 18 L HN 0.369 nan 8.230 nan 0.000 0.463 19 K N 1.927 122.313 120.400 -0.023 0.000 2.202 19 K HA 0.012 4.331 4.320 -0.001 0.000 0.264 19 K C 0.690 177.258 176.600 -0.053 0.000 1.010 19 K CA -0.410 55.856 56.287 -0.036 0.000 0.940 19 K CB 1.088 33.562 32.500 -0.044 0.000 0.983 19 K HN 0.395 nan 8.250 nan 0.000 0.475 20 E N 2.138 122.314 120.200 -0.039 0.000 2.171 20 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 20 E C 0.871 177.435 176.600 -0.061 0.000 0.997 20 E CA 1.799 58.177 56.400 -0.037 0.000 0.810 20 E CB 0.134 29.820 29.700 -0.024 0.000 0.738 20 E HN 0.544 nan 8.360 nan 0.000 0.467 21 E N 0.388 120.540 120.200 -0.080 0.000 2.077 21 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 21 E C 1.991 178.480 176.600 -0.186 0.000 0.989 21 E CA 1.529 57.865 56.400 -0.106 0.000 0.800 21 E CB -0.180 29.462 29.700 -0.097 0.000 0.746 21 E HN 0.436 nan 8.360 nan 0.000 0.452 22 E N 0.202 120.245 120.200 -0.261 0.000 2.150 22 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 22 E C 2.005 178.367 176.600 -0.397 0.000 0.985 22 E CA 0.702 56.778 56.400 -0.540 0.000 0.814 22 E CB -0.122 29.263 29.700 -0.526 0.000 0.752 22 E HN 0.284 nan 8.360 nan 0.000 0.466 23 I N 1.239 121.729 120.570 -0.134 0.000 2.394 23 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 23 I C 2.131 178.262 176.117 0.022 0.000 1.136 23 I CA 1.178 62.482 61.300 0.006 0.000 1.425 23 I CB -0.170 37.846 38.000 0.027 0.000 1.079 23 I HN 0.094 nan 8.210 nan 0.000 0.425 24 E N 0.328 120.510 120.200 -0.029 0.000 2.033 24 E HA -0.128 4.221 4.350 -0.001 0.000 0.189 24 E C 2.379 178.980 176.600 0.001 0.000 0.979 24 E CA 1.086 57.482 56.400 -0.007 0.000 0.802 24 E CB -0.069 29.617 29.700 -0.023 0.000 0.763 24 E HN 0.215 nan 8.360 nan 0.000 0.449 25 V N 1.188 121.064 119.914 -0.064 0.000 2.332 25 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 25 V C 1.990 178.173 176.094 0.148 0.000 1.055 25 V CA 1.573 63.855 62.300 -0.031 0.000 1.038 25 V CB -0.476 31.260 31.823 -0.145 0.000 0.651 25 V HN 0.207 nan 8.190 nan 0.000 0.450 26 F N 0.110 120.086 119.950 0.043 0.000 2.407 26 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 26 F C 2.448 178.296 175.800 0.080 0.000 1.097 26 F CA 0.463 58.503 58.000 0.067 0.000 1.422 26 F CB -0.987 38.064 39.000 0.086 0.000 1.067 26 F HN 0.244 nan 8.300 nan 0.000 0.539 27 Q N 0.061 120.006 119.800 0.241 0.000 2.084 27 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 27 Q C 2.355 178.401 176.000 0.076 0.000 0.978 27 Q CA 1.439 57.327 55.803 0.142 0.000 0.844 27 Q CB -0.076 28.719 28.738 0.096 0.000 0.898 27 Q HN 0.338 nan 8.270 nan 0.000 0.426 28 K N 0.659 121.106 120.400 0.078 0.000 1.995 28 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 28 K C 2.056 178.685 176.600 0.048 0.000 1.041 28 K CA 1.095 57.408 56.287 0.043 0.000 0.942 28 K CB 0.027 32.548 32.500 0.034 0.000 0.731 28 K HN 0.158 nan 8.250 nan 0.000 0.439 29 Q N 0.684 120.539 119.800 0.091 0.000 2.096 29 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 29 Q C 2.260 178.286 176.000 0.043 0.000 0.993 29 Q CA 2.041 57.890 55.803 0.076 0.000 0.862 29 Q CB -0.234 28.589 28.738 0.141 0.000 0.915 29 Q HN 0.339 nan 8.270 nan 0.000 0.416 30 L N -0.189 121.068 121.223 0.057 0.000 2.056 30 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 30 L C 2.530 179.375 176.870 -0.041 0.000 1.078 30 L CA 0.840 55.695 54.840 0.025 0.000 0.749 30 L CB -0.462 41.653 42.059 0.094 0.000 0.901 30 L HN 0.149 nan 8.230 nan 0.000 0.433 31 S N -0.136 115.520 115.700 -0.074 0.000 2.374 31 S HA -0.200 4.269 4.470 -0.001 0.000 0.227 31 S C 1.496 176.063 174.600 -0.055 0.000 1.037 31 S CA 1.596 59.726 58.200 -0.116 0.000 1.024 31 S CB -0.293 62.847 63.200 -0.100 0.000 0.861 31 S HN 0.445 nan 8.310 nan 0.000 0.456 32 D N 1.297 121.686 120.400 -0.018 0.000 2.078 32 D HA -0.029 4.610 4.640 -0.001 0.000 0.193 32 D C 1.899 178.231 176.300 0.054 0.000 0.990 32 D CA 0.910 54.914 54.000 0.007 0.000 0.827 32 D CB -0.572 40.222 40.800 -0.011 0.000 0.975 32 D HN 0.323 nan 8.370 nan 0.000 0.451 33 I N 0.400 121.002 120.570 0.054 0.000 2.248 33 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 33 I C 2.030 178.233 176.117 0.143 0.000 1.107 33 I CA 0.617 61.996 61.300 0.131 0.000 1.373 33 I CB -0.063 37.990 38.000 0.088 0.000 1.055 33 I HN -0.007 nan 8.210 nan 0.000 0.418 34 L N -0.185 121.070 121.223 0.053 0.000 2.201 34 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 34 L C 1.943 178.825 176.870 0.020 0.000 1.105 34 L CA 1.708 56.559 54.840 0.019 0.000 0.775 34 L CB -0.835 41.191 42.059 -0.054 0.000 0.913 34 L HN 0.222 nan 8.230 nan 0.000 0.440 35 D N -1.668 118.757 120.400 0.042 0.000 2.213 35 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 35 D C 2.000 178.358 176.300 0.096 0.000 0.961 35 D CA 0.620 54.646 54.000 0.044 0.000 0.853 35 D CB 0.081 40.902 40.800 0.035 0.000 0.967 35 D HN 0.240 nan 8.370 nan 0.000 0.496 36 F N 2.060 121.996 119.950 -0.023 0.000 2.216 36 F HA -0.096 4.430 4.527 -0.002 0.000 0.300 36 F C 1.974 177.765 175.800 -0.014 0.000 1.085 36 F CA 1.045 59.035 58.000 -0.016 0.000 1.326 36 F CB -0.155 38.837 39.000 -0.014 0.000 1.027 36 F HN -0.063 nan 8.300 nan 0.000 0.497 37 I N -2.945 117.547 120.570 -0.129 0.000 3.783 37 I HA 0.184 4.353 4.170 -0.001 0.000 0.310 37 I C -0.140 175.895 176.117 -0.137 0.000 1.274 37 I CA -0.036 61.133 61.300 -0.220 0.000 1.294 37 I CB -0.693 37.246 38.000 -0.101 0.000 1.051 37 I HN -0.237 nan 8.210 nan 0.000 0.435 38 D N 3.389 123.741 120.400 -0.080 0.000 2.540 38 D HA 0.059 4.698 4.640 -0.001 0.000 0.237 38 D C 0.743 177.000 176.300 -0.072 0.000 1.181 38 D CA 0.424 54.389 54.000 -0.058 0.000 1.119 38 D CB 0.297 41.077 40.800 -0.034 0.000 1.119 38 D HN 0.352 nan 8.370 nan 0.000 0.498 39 Q N 0.934 120.681 119.800 -0.088 0.000 2.113 39 Q HA 0.165 4.504 4.340 -0.001 0.000 0.225 39 Q C 1.286 177.248 176.000 -0.064 0.000 0.786 39 Q CA 0.045 55.797 55.803 -0.084 0.000 0.989 39 Q CB 0.801 29.464 28.738 -0.125 0.000 1.174 39 Q HN 0.457 nan 8.270 nan 0.000 0.470 40 L N -0.268 120.922 121.223 -0.055 0.000 2.513 40 L HA 0.145 4.484 4.340 -0.001 0.000 0.222 40 L C 1.883 178.737 176.870 -0.027 0.000 1.096 40 L CA 0.219 55.034 54.840 -0.041 0.000 0.857 40 L CB 0.015 42.049 42.059 -0.041 0.000 1.026 40 L HN 0.014 nan 8.230 nan 0.000 0.469 41 K N 1.170 121.556 120.400 -0.024 0.000 2.059 41 K HA -0.246 4.074 4.320 -0.001 0.000 0.212 41 K C 1.841 178.432 176.600 -0.015 0.000 1.050 41 K CA 2.050 58.327 56.287 -0.016 0.000 0.927 41 K CB -0.172 32.319 32.500 -0.015 0.000 0.714 41 K HN 0.350 nan 8.250 nan 0.000 0.447 42 E N 0.660 120.849 120.200 -0.018 0.000 2.136 42 E HA -0.194 4.155 4.350 -0.001 0.000 0.202 42 E C 0.314 176.906 176.600 -0.013 0.000 1.019 42 E CA 0.726 57.116 56.400 -0.016 0.000 0.819 42 E CB -0.301 29.388 29.700 -0.019 0.000 0.739 42 E HN 0.252 nan 8.360 nan 0.000 0.458 43 L N 1.834 123.048 121.223 -0.015 0.000 2.397 43 L HA 0.115 4.454 4.340 -0.001 0.000 0.271 43 L C 0.073 176.938 176.870 -0.008 0.000 1.148 43 L CA -0.508 54.325 54.840 -0.012 0.000 0.825 43 L CB 0.567 42.617 42.059 -0.015 0.000 1.117 43 L HN 0.013 nan 8.230 nan 0.000 0.456 44 D N 0.717 121.114 120.400 -0.005 0.000 2.280 44 D HA 0.195 4.835 4.640 -0.001 0.000 0.243 44 D C 0.520 176.820 176.300 -0.000 0.000 1.129 44 D CA -0.340 53.658 54.000 -0.002 0.000 0.848 44 D CB 1.149 41.948 40.800 -0.002 0.000 1.107 44 D HN 0.599 nan 8.370 nan 0.000 0.471 45 T N -0.252 114.303 114.554 0.002 0.000 3.111 45 T HA 0.198 4.547 4.350 -0.001 0.000 0.284 45 T C 0.365 175.069 174.700 0.006 0.000 0.983 45 T CA -0.543 61.560 62.100 0.005 0.000 0.900 45 T CB -0.293 68.579 68.868 0.007 0.000 1.132 45 T HN 0.377 nan 8.240 nan 0.000 0.531 46 E N 2.770 122.973 120.200 0.004 0.000 2.467 46 E HA 0.114 4.463 4.350 -0.001 0.000 0.264 46 E C 0.142 176.745 176.600 0.005 0.000 1.020 46 E CA -0.091 56.312 56.400 0.004 0.000 0.945 46 E CB 0.132 29.834 29.700 0.003 0.000 0.942 46 E HN 0.251 nan 8.360 nan 0.000 0.449 47 N N -0.424 118.279 118.700 0.005 0.000 2.741 47 N HA -0.175 4.565 4.740 -0.001 0.000 0.251 47 N C -1.245 174.268 175.510 0.006 0.000 1.112 47 N CA 0.703 53.755 53.050 0.004 0.000 0.750 47 N CB -1.066 37.422 38.487 0.002 0.000 1.119 47 N HN 0.121 nan 8.380 nan 0.000 0.561 48 V N 0.690 120.610 119.914 0.010 0.000 2.540 48 V HA 0.262 4.381 4.120 -0.001 0.000 0.302 48 V C 0.361 176.467 176.094 0.019 0.000 1.035 48 V CA -0.777 61.532 62.300 0.015 0.000 0.873 48 V CB 2.613 34.447 31.823 0.019 0.000 0.992 48 V HN -0.054 nan 8.190 nan 0.000 0.428 49 E N 5.090 125.301 120.200 0.020 0.000 2.289 49 E HA 0.331 4.680 4.350 -0.001 0.000 0.278 49 E C -2.158 174.467 176.600 0.042 0.000 1.032 49 E CA -1.664 54.748 56.400 0.021 0.000 0.854 49 E CB 1.014 30.717 29.700 0.005 0.000 1.046 49 E HN 0.480 nan 8.360 nan 0.000 0.409 50 P HA -0.118 nan 4.420 nan 0.000 0.264 50 P C -0.274 177.087 177.300 0.102 0.000 1.179 50 P CA 0.186 63.332 63.100 0.077 0.000 0.763 50 P CB 0.125 31.863 31.700 0.063 0.000 0.806 51 Y N 3.426 123.736 120.300 0.018 0.000 2.717 51 Y HA 0.165 4.714 4.550 -0.001 0.000 0.330 51 Y C 0.434 176.359 175.900 0.041 0.000 1.217 51 Y CA 0.596 58.711 58.100 0.024 0.000 1.506 51 Y CB -0.089 38.382 38.460 0.019 0.000 1.268 51 Y HN 0.167 nan 8.280 nan 0.000 0.561 52 I N 4.807 125.080 120.570 -0.495 0.000 2.802 52 I HA 0.261 4.430 4.170 -0.001 0.000 0.298 52 I C -1.015 174.755 176.117 -0.579 0.000 1.176 52 I CA -1.424 59.672 61.300 -0.341 0.000 1.025 52 I CB 2.085 40.071 38.000 -0.023 0.000 1.243 52 I HN 0.565 nan 8.210 nan 0.000 0.424 53 Q N 2.523 122.135 119.800 -0.314 0.000 2.474 53 Q HA 0.217 4.556 4.340 -0.001 0.000 0.256 53 Q C -0.623 175.387 176.000 0.017 0.000 1.048 53 Q CA -0.292 55.425 55.803 -0.144 0.000 0.922 53 Q CB 0.865 29.619 28.738 0.028 0.000 1.288 53 Q HN 0.524 nan 8.270 nan 0.000 0.484 54 E N 1.617 121.815 120.200 -0.003 0.000 2.265 54 E HA 0.170 4.520 4.350 -0.001 0.000 0.272 54 E C -1.079 175.602 176.600 0.136 0.000 1.067 54 E CA -0.266 56.127 56.400 -0.012 0.000 0.900 54 E CB 0.226 29.901 29.700 -0.041 0.000 1.017 54 E HN 0.403 nan 8.360 nan 0.000 0.431 55 F N 0.866 120.785 119.950 -0.051 0.000 2.561 55 F HA 0.444 4.970 4.527 -0.001 0.000 0.321 55 F C 0.898 176.681 175.800 -0.028 0.000 1.065 55 F CA -1.264 56.717 58.000 -0.033 0.000 0.934 55 F CB 1.129 40.112 39.000 -0.029 0.000 1.215 55 F HN 0.267 nan 8.300 nan 0.000 0.471 56 E N 0.525 120.749 120.200 0.039 0.000 2.014 56 E HA 0.034 4.384 4.350 -0.001 0.000 0.190 56 E C -0.319 176.315 176.600 0.056 0.000 0.980 56 E CA 1.098 57.483 56.400 -0.025 0.000 0.807 56 E CB 0.151 29.858 29.700 0.011 0.000 0.770 56 E HN 0.729 nan 8.360 nan 0.000 0.451 57 E N 0.243 120.557 120.200 0.190 0.000 2.222 57 E HA 0.217 4.566 4.350 -0.001 0.000 0.267 57 E C -1.241 175.529 176.600 0.283 0.000 0.884 57 E CA -0.523 55.999 56.400 0.204 0.000 0.764 57 E CB 1.969 31.728 29.700 0.099 0.000 1.169 57 E HN 0.036 nan 8.360 nan 0.000 0.413 58 T N 5.136 119.836 114.554 0.243 0.000 2.738 58 T HA 0.036 4.386 4.350 -0.001 0.000 0.277 58 T C -2.030 172.673 174.700 0.006 0.000 0.981 58 T CA -0.712 61.418 62.100 0.051 0.000 1.211 58 T CB -0.385 68.507 68.868 0.040 0.000 0.932 58 T HN 0.202 nan 8.240 nan 0.000 0.522 59 P HA 0.208 nan 4.420 nan 0.000 0.266 59 P C -0.419 176.865 177.300 -0.027 0.000 1.215 59 P CA 0.087 63.170 63.100 -0.027 0.000 0.763 59 P CB 0.580 32.250 31.700 -0.051 0.000 0.806 60 M N 2.296 121.892 119.600 -0.007 0.000 2.708 60 M HA 0.584 5.063 4.480 -0.001 0.000 0.280 60 M C 0.158 176.462 176.300 0.006 0.000 1.095 60 M CA -0.892 54.406 55.300 -0.004 0.000 0.822 60 M CB 2.147 34.747 32.600 0.000 0.000 1.698 60 M HN 0.210 nan 8.290 nan 0.000 0.475 61 R N 0.698 121.203 120.500 0.009 0.000 2.560 61 R HA 0.199 4.538 4.340 -0.001 0.000 0.267 61 R C -1.600 174.703 176.300 0.005 0.000 1.150 61 R CA -0.546 55.565 56.100 0.019 0.000 0.997 61 R CB 1.480 31.801 30.300 0.035 0.000 1.250 61 R HN 0.561 nan 8.270 nan 0.000 0.433 62 E N 1.879 122.080 120.200 0.002 0.000 2.459 62 E HA -0.090 4.260 4.350 -0.001 0.000 0.264 62 E C -0.386 176.187 176.600 -0.045 0.000 1.055 62 E CA 0.306 56.695 56.400 -0.018 0.000 0.957 62 E CB 0.558 30.248 29.700 -0.017 0.000 0.952 62 E HN 0.494 nan 8.360 nan 0.000 0.448 63 D N 2.017 122.389 120.400 -0.046 0.000 2.671 63 D HA 0.033 4.673 4.640 -0.001 0.000 0.228 63 D C -0.820 175.427 176.300 -0.089 0.000 1.102 63 D CA 0.175 54.138 54.000 -0.061 0.000 1.044 63 D CB -0.335 40.441 40.800 -0.040 0.000 1.113 63 D HN 0.204 nan 8.370 nan 0.000 0.480 64 E N 1.435 121.544 120.200 -0.152 0.000 2.191 64 E HA 0.359 4.708 4.350 -0.001 0.000 0.263 64 E C -2.213 174.196 176.600 -0.319 0.000 0.881 64 E CA -2.030 54.256 56.400 -0.189 0.000 0.757 64 E CB 1.469 31.067 29.700 -0.169 0.000 1.147 64 E HN 0.182 nan 8.360 nan 0.000 0.414 65 P HA -0.029 nan 4.420 nan 0.000 0.264 65 P C -1.094 176.081 177.300 -0.208 0.000 1.183 65 P CA 0.354 63.350 63.100 -0.174 0.000 0.763 65 P CB 0.434 32.089 31.700 -0.074 0.000 0.807 66 H N 2.140 121.207 119.070 -0.004 0.000 2.469 66 H HA 0.310 4.865 4.556 -0.001 0.000 0.342 66 H C -1.835 173.491 175.328 -0.004 0.000 1.115 66 H CA -2.115 53.931 56.048 -0.004 0.000 1.204 66 H CB 0.194 29.953 29.762 -0.004 0.000 1.492 66 H HN 0.278 nan 8.280 nan 0.000 0.499 67 P HA -0.034 nan 4.420 nan 0.000 0.256 67 P C 0.119 177.452 177.300 0.055 0.000 1.173 67 P CA 0.476 63.614 63.100 0.064 0.000 0.768 67 P CB 0.486 32.213 31.700 0.044 0.000 0.758 68 S N 1.921 117.644 115.700 0.038 0.000 2.612 68 S HA 0.108 4.578 4.470 -0.001 0.000 0.253 68 S C 0.308 174.920 174.600 0.019 0.000 1.346 68 S CA -0.443 57.774 58.200 0.029 0.000 0.976 68 S CB 0.132 63.343 63.200 0.018 0.000 0.949 68 S HN 0.346 nan 8.310 nan 0.000 0.584 69 L N 1.962 123.195 121.223 0.017 0.000 2.349 69 L HA 0.251 4.590 4.340 -0.001 0.000 0.275 69 L C -0.052 176.820 176.870 0.004 0.000 1.115 69 L CA -0.303 54.545 54.840 0.012 0.000 0.820 69 L CB 0.508 42.579 42.059 0.021 0.000 1.135 69 L HN 0.629 nan 8.230 nan 0.000 0.445 70 D N 3.038 123.438 120.400 -0.001 0.000 2.531 70 D HA -0.111 4.529 4.640 -0.001 0.000 0.239 70 D C 1.352 177.641 176.300 -0.018 0.000 1.144 70 D CA 0.573 54.567 54.000 -0.010 0.000 0.869 70 D CB 0.644 41.438 40.800 -0.009 0.000 1.160 70 D HN 0.557 nan 8.370 nan 0.000 0.484 71 R N 2.651 123.131 120.500 -0.035 0.000 2.117 71 R HA -0.268 4.072 4.340 -0.001 0.000 0.243 71 R C 1.599 177.860 176.300 -0.065 0.000 1.143 71 R CA 1.833 57.897 56.100 -0.060 0.000 0.968 71 R CB -0.098 30.149 30.300 -0.088 0.000 0.863 71 R HN 0.627 nan 8.270 nan 0.000 0.444 72 E N 0.954 121.125 120.200 -0.048 0.000 2.049 72 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 72 E C 1.510 178.095 176.600 -0.025 0.000 1.007 72 E CA 2.124 58.501 56.400 -0.039 0.000 0.809 72 E CB -0.018 29.666 29.700 -0.028 0.000 0.749 72 E HN 0.368 nan 8.360 nan 0.000 0.450 73 K N -0.301 120.092 120.400 -0.011 0.000 2.097 73 K HA 0.021 4.341 4.320 -0.001 0.000 0.205 73 K C 2.161 178.773 176.600 0.019 0.000 1.050 73 K CA 0.985 57.275 56.287 0.004 0.000 0.938 73 K CB -0.189 32.315 32.500 0.006 0.000 0.718 73 K HN 0.214 nan 8.250 nan 0.000 0.442 74 A N 0.934 123.764 122.820 0.018 0.000 2.019 74 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 74 A C 1.846 179.481 177.584 0.085 0.000 1.164 74 A CA 1.170 53.243 52.037 0.060 0.000 0.644 74 A CB -0.129 18.903 19.000 0.053 0.000 0.805 74 A HN 0.115 nan 8.150 nan 0.000 0.449 75 L N -0.868 120.344 121.223 -0.018 0.000 2.575 75 L HA 0.053 4.392 4.340 -0.001 0.000 0.228 75 L C 2.512 179.385 176.870 0.004 0.000 1.075 75 L CA 1.240 56.036 54.840 -0.072 0.000 0.867 75 L CB -0.916 40.992 42.059 -0.251 0.000 1.097 75 L HN 0.721 nan 8.230 nan 0.000 0.485 76 M N -0.718 118.885 119.600 0.006 0.000 2.153 76 M HA -0.278 4.202 4.480 -0.001 0.000 0.253 76 M C 1.166 177.487 176.300 0.035 0.000 1.081 76 M CA 2.127 57.436 55.300 0.014 0.000 1.076 76 M CB -0.714 31.893 32.600 0.012 0.000 1.350 76 M HN 0.169 nan 8.290 nan 0.000 0.401 77 N N 1.355 120.092 118.700 0.061 0.000 2.467 77 N HA 0.209 4.948 4.740 -0.001 0.000 0.184 77 N C 0.238 175.804 175.510 0.093 0.000 1.106 77 N CA 0.653 53.744 53.050 0.068 0.000 0.892 77 N CB 0.031 38.558 38.487 0.067 0.000 0.969 77 N HN 0.513 nan 8.380 nan 0.000 0.454 78 A N 2.246 125.145 122.820 0.131 0.000 2.548 78 A HA 0.122 4.441 4.320 -0.001 0.000 0.247 78 A C -1.004 176.646 177.584 0.110 0.000 1.067 78 A CA -0.759 51.387 52.037 0.181 0.000 0.757 78 A CB 0.186 19.308 19.000 0.203 0.000 0.996 78 A HN 0.042 nan 8.150 nan 0.000 0.504 79 P HA -0.089 nan 4.420 nan 0.000 0.219 79 P C 0.226 177.565 177.300 0.065 0.000 1.146 79 P CA 1.507 64.649 63.100 0.070 0.000 0.808 79 P CB 0.315 32.053 31.700 0.063 0.000 0.779 80 E N -0.687 119.565 120.200 0.086 0.000 2.349 80 E HA 0.213 4.562 4.350 -0.001 0.000 0.290 80 E C -0.696 175.947 176.600 0.073 0.000 0.901 80 E CA -0.789 55.651 56.400 0.067 0.000 0.800 80 E CB 1.107 30.844 29.700 0.061 0.000 1.303 80 E HN -0.033 nan 8.360 nan 0.000 0.397 81 R N 2.915 123.434 120.500 0.033 0.000 2.787 81 R HA 0.648 4.987 4.340 -0.001 0.000 0.271 81 R C -0.990 175.321 176.300 0.019 0.000 0.993 81 R CA -1.070 55.031 56.100 0.001 0.000 0.993 81 R CB 1.962 32.216 30.300 -0.077 0.000 1.155 81 R HN 0.280 nan 8.270 nan 0.000 0.486 82 K N 1.312 121.740 120.400 0.046 0.000 2.690 82 K HA 0.123 4.443 4.320 -0.001 0.000 0.264 82 K C -1.286 175.417 176.600 0.172 0.000 1.040 82 K CA -0.314 56.018 56.287 0.076 0.000 0.946 82 K CB 0.798 33.330 32.500 0.054 0.000 1.268 82 K HN 0.807 nan 8.250 nan 0.000 0.473 83 D N 3.016 123.483 120.400 0.112 0.000 3.068 83 D HA -0.164 4.476 4.640 -0.001 0.000 0.218 83 D C 0.609 176.960 176.300 0.085 0.000 1.145 83 D CA 1.987 56.076 54.000 0.148 0.000 0.896 83 D CB -1.122 39.812 40.800 0.223 0.000 1.105 83 D HN 1.098 nan 8.370 nan 0.000 0.423 84 G N -1.253 107.513 108.800 -0.057 0.000 2.176 84 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.232 84 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.232 84 G C 0.099 174.709 174.900 -0.483 0.000 0.986 84 G CA 0.057 44.984 45.100 -0.287 0.000 0.643 84 G HN 0.352 nan 8.290 nan 0.000 0.522 85 F N 0.306 120.150 119.950 -0.175 0.000 2.458 85 F HA 0.757 5.284 4.527 -0.001 0.000 0.330 85 F C 0.645 176.309 175.800 -0.225 0.000 1.082 85 F CA -1.309 56.604 58.000 -0.145 0.000 0.995 85 F CB 0.949 39.933 39.000 -0.027 0.000 1.170 85 F HN -0.043 nan 8.300 nan 0.000 0.478 86 F N 1.601 121.663 119.950 0.186 0.000 2.471 86 F HA 0.428 4.955 4.527 -0.001 0.000 0.353 86 F C 0.147 176.019 175.800 0.120 0.000 1.113 86 F CA -0.555 57.515 58.000 0.116 0.000 1.262 86 F CB 0.326 39.371 39.000 0.075 0.000 1.146 86 F HN -0.027 nan 8.300 nan 0.000 0.578 87 V N 3.648 123.706 119.914 0.240 0.000 2.581 87 V HA 0.748 4.868 4.120 -0.001 0.000 0.303 87 V C -0.295 175.869 176.094 0.117 0.000 1.041 87 V CA -0.836 61.550 62.300 0.142 0.000 0.907 87 V CB 1.616 33.489 31.823 0.083 0.000 0.994 87 V HN 0.675 nan 8.190 nan 0.000 0.442 88 V N 1.625 121.586 119.914 0.079 0.000 3.159 88 V HA 0.763 4.883 4.120 -0.001 0.000 0.308 88 V C -2.610 173.502 176.094 0.030 0.000 1.190 88 V CA -2.067 60.265 62.300 0.052 0.000 1.037 88 V CB 1.499 33.349 31.823 0.046 0.000 1.060 88 V HN 0.744 nan 8.190 nan 0.000 0.437 89 P HA 0.164 nan 4.420 nan 0.000 0.266 89 P C -0.108 177.197 177.300 0.007 0.000 1.193 89 P CA -0.196 62.911 63.100 0.011 0.000 0.770 89 P CB 0.463 32.168 31.700 0.009 0.000 0.836 90 R N 0.877 121.377 120.500 0.001 0.000 2.697 90 R HA 0.171 4.511 4.340 -0.001 0.000 0.265 90 R C -0.078 176.222 176.300 -0.001 0.000 1.009 90 R CA -0.005 56.093 56.100 -0.003 0.000 1.099 90 R CB 0.104 30.399 30.300 -0.008 0.000 0.965 90 R HN 0.435 nan 8.270 nan 0.000 0.428 91 V N 3.172 123.085 119.914 -0.002 0.000 2.680 91 V HA 0.636 4.756 4.120 -0.001 0.000 0.309 91 V C -0.061 176.031 176.094 -0.003 0.000 1.052 91 V CA -0.864 61.435 62.300 -0.001 0.000 0.908 91 V CB 1.508 33.331 31.823 0.001 0.000 1.001 91 V HN 0.663 nan 8.190 nan 0.000 0.431 92 V N 0.000 119.912 119.914 -0.003 0.000 2.409 92 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 92 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 92 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556