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_F 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 0.000 176.063 176.094 -0.052 0.000 1.182 2 V CA 0.000 62.164 62.300 -0.226 0.000 1.235 2 V CB 0.000 31.470 31.823 -0.588 0.000 1.184 3 D N 3.457 123.872 120.400 0.025 0.000 2.443 3 D HA 0.114 4.754 4.640 0.000 0.000 0.234 3 D C 1.092 177.510 176.300 0.196 0.000 1.172 3 D CA 0.530 54.604 54.000 0.122 0.000 0.878 3 D CB 0.730 41.620 40.800 0.149 0.000 1.204 3 D HN 0.648 nan 8.370 nan 0.000 0.453 4 R N 1.667 122.249 120.500 0.137 0.000 2.097 4 R HA -0.222 4.118 4.340 0.000 0.000 0.236 4 R C 1.748 178.137 176.300 0.147 0.000 1.135 4 R CA 1.750 57.929 56.100 0.132 0.000 0.934 4 R CB -0.119 30.231 30.300 0.083 0.000 0.846 4 R HN 0.609 nan 8.270 nan 0.000 0.431 5 E N -0.525 119.751 120.200 0.127 0.000 2.108 5 E HA -0.283 4.067 4.350 0.000 0.000 0.203 5 E C 1.684 178.365 176.600 0.135 0.000 1.022 5 E CA 2.036 58.501 56.400 0.109 0.000 0.823 5 E CB -0.383 29.376 29.700 0.099 0.000 0.744 5 E HN 0.555 nan 8.360 nan 0.000 0.456 6 W N 0.723 122.035 121.300 0.019 0.000 2.354 6 W HA -0.245 4.415 4.660 0.000 0.000 0.315 6 W C 2.184 178.716 176.519 0.021 0.000 1.206 6 W CA 1.963 59.319 57.345 0.018 0.000 1.290 6 W CB -0.581 28.890 29.460 0.017 0.000 1.152 6 W HN -0.096 nan 8.180 nan 0.000 0.489 7 V N 1.440 121.547 119.914 0.321 0.000 2.324 7 V HA -0.364 3.756 4.120 0.000 0.000 0.250 7 V C 2.294 178.355 176.094 -0.054 0.000 1.060 7 V CA 2.168 64.553 62.300 0.143 0.000 1.042 7 V CB -1.161 30.832 31.823 0.284 0.000 0.650 7 V HN 0.292 nan 8.190 nan 0.000 0.450 8 L N -0.449 120.764 121.223 -0.015 0.000 2.093 8 L HA -0.155 4.185 4.340 0.000 0.000 0.208 8 L C 2.582 179.390 176.870 -0.103 0.000 1.085 8 L CA 1.728 56.546 54.840 -0.036 0.000 0.755 8 L CB -0.579 41.479 42.059 -0.001 0.000 0.904 8 L HN 0.303 nan 8.230 nan 0.000 0.435 9 K N 0.533 120.836 120.400 -0.161 0.000 2.026 9 K HA -0.187 4.133 4.320 0.000 0.000 0.208 9 K C 2.156 178.598 176.600 -0.263 0.000 1.048 9 K CA 1.313 57.484 56.287 -0.193 0.000 0.929 9 K CB 0.073 32.445 32.500 -0.213 0.000 0.713 9 K HN 0.105 nan 8.250 nan 0.000 0.439 10 I N 1.639 121.945 120.570 -0.440 0.000 2.179 10 I HA -0.211 3.959 4.170 0.000 0.000 0.242 10 I C 2.590 178.552 176.117 -0.259 0.000 1.088 10 I CA 1.470 62.498 61.300 -0.453 0.000 1.357 10 I CB -1.550 35.978 38.000 -0.786 0.000 1.051 10 I HN 0.241 nan 8.210 nan 0.000 0.409 11 A N 0.502 123.203 122.820 -0.198 0.000 1.940 11 A HA -0.252 4.068 4.320 0.000 0.000 0.219 11 A C 2.475 180.010 177.584 -0.081 0.000 1.176 11 A CA 1.884 53.859 52.037 -0.103 0.000 0.631 11 A CB -0.545 18.430 19.000 -0.042 0.000 0.814 11 A HN 0.396 nan 8.150 nan 0.000 0.446 12 K N -0.366 119.980 120.400 -0.089 0.000 2.031 12 K HA -0.001 4.319 4.320 0.000 0.000 0.205 12 K C 1.935 178.493 176.600 -0.071 0.000 1.049 12 K CA 1.078 57.326 56.287 -0.066 0.000 0.939 12 K CB -0.312 32.152 32.500 -0.061 0.000 0.717 12 K HN 0.462 nan 8.250 nan 0.000 0.438 13 L N 0.553 121.719 121.223 -0.095 0.000 2.089 13 L HA -0.224 4.116 4.340 0.000 0.000 0.213 13 L C 2.358 179.183 176.870 -0.075 0.000 1.079 13 L CA 1.564 56.351 54.840 -0.087 0.000 0.758 13 L CB -0.368 41.624 42.059 -0.112 0.000 0.891 13 L HN 0.319 nan 8.230 nan 0.000 0.433 14 A N -1.752 121.018 122.820 -0.083 0.000 2.178 14 A HA 0.025 4.345 4.320 0.000 0.000 0.211 14 A C 0.677 178.232 177.584 -0.049 0.000 1.157 14 A CA -0.161 51.834 52.037 -0.069 0.000 0.780 14 A CB 0.137 19.087 19.000 -0.083 0.000 0.828 14 A HN 0.376 nan 8.150 nan 0.000 0.476 15 R N -1.394 119.080 120.500 -0.044 0.000 3.201 15 R HA -0.132 4.208 4.340 0.000 0.000 0.254 15 R C -1.269 175.020 176.300 -0.018 0.000 0.978 15 R CA 0.618 56.700 56.100 -0.029 0.000 0.661 15 R CB -2.822 27.463 30.300 -0.026 0.000 1.170 15 R HN 0.506 nan 8.270 nan 0.000 0.430 16 L N 0.314 121.528 121.223 -0.014 0.000 2.372 16 L HA 0.319 4.659 4.340 0.000 0.000 0.273 16 L C 0.874 177.753 176.870 0.015 0.000 0.989 16 L CA -0.385 54.459 54.840 0.008 0.000 0.841 16 L CB 2.051 44.121 42.059 0.018 0.000 1.225 16 L HN 0.085 nan 8.230 nan 0.000 0.414 17 E N 5.048 125.258 120.200 0.017 0.000 1.865 17 E HA 0.207 4.557 4.350 0.000 0.000 0.269 17 E C -0.495 176.124 176.600 0.032 0.000 1.177 17 E CA -0.448 55.962 56.400 0.018 0.000 0.932 17 E CB 0.473 30.180 29.700 0.011 0.000 1.066 17 E HN 0.542 nan 8.360 nan 0.000 0.405 18 L N 4.198 125.449 121.223 0.047 0.000 2.490 18 L HA 0.042 4.382 4.340 0.000 0.000 0.274 18 L C 0.788 177.677 176.870 0.032 0.000 1.201 18 L CA 0.490 55.370 54.840 0.066 0.000 0.869 18 L CB 0.369 42.491 42.059 0.104 0.000 1.123 18 L HN 0.363 nan 8.230 nan 0.000 0.484 19 K N 1.875 122.284 120.400 0.015 0.000 2.202 19 K HA 0.024 4.344 4.320 0.000 0.000 0.264 19 K C 0.684 177.271 176.600 -0.022 0.000 1.010 19 K CA -0.459 55.824 56.287 -0.007 0.000 0.940 19 K CB 0.959 33.448 32.500 -0.017 0.000 0.983 19 K HN 0.399 nan 8.250 nan 0.000 0.475 20 E N 2.045 122.233 120.200 -0.019 0.000 2.204 20 E HA -0.205 4.145 4.350 0.000 0.000 0.195 20 E C 0.833 177.408 176.600 -0.041 0.000 0.990 20 E CA 1.673 58.061 56.400 -0.019 0.000 0.821 20 E CB 0.136 29.829 29.700 -0.012 0.000 0.750 20 E HN 0.558 nan 8.360 nan 0.000 0.477 21 E N 0.727 120.890 120.200 -0.062 0.000 2.031 21 E HA -0.193 4.157 4.350 0.000 0.000 0.193 21 E C 2.022 178.527 176.600 -0.159 0.000 0.994 21 E CA 1.725 58.069 56.400 -0.092 0.000 0.800 21 E CB -0.270 29.374 29.700 -0.093 0.000 0.752 21 E HN 0.442 nan 8.360 nan 0.000 0.447 22 E N 0.457 120.527 120.200 -0.217 0.000 2.085 22 E HA -0.173 4.177 4.350 0.000 0.000 0.194 22 E C 2.191 178.622 176.600 -0.281 0.000 0.994 22 E CA 1.066 57.196 56.400 -0.450 0.000 0.801 22 E CB -0.292 29.186 29.700 -0.371 0.000 0.743 22 E HN 0.251 nan 8.360 nan 0.000 0.453 23 I N 1.410 121.942 120.570 -0.063 0.000 2.194 23 I HA -0.318 3.852 4.170 0.000 0.000 0.246 23 I C 2.259 178.401 176.117 0.042 0.000 1.093 23 I CA 1.460 62.788 61.300 0.047 0.000 1.355 23 I CB -0.296 37.733 38.000 0.049 0.000 1.046 23 I HN 0.129 nan 8.210 nan 0.000 0.413 24 E N 0.015 120.206 120.200 -0.014 0.000 2.107 24 E HA -0.127 4.223 4.350 0.000 0.000 0.191 24 E C 2.345 178.939 176.600 -0.011 0.000 0.982 24 E CA 1.031 57.428 56.400 -0.004 0.000 0.809 24 E CB 0.040 29.728 29.700 -0.021 0.000 0.756 24 E HN 0.290 nan 8.360 nan 0.000 0.459 25 V N 0.873 120.736 119.914 -0.085 0.000 2.283 25 V HA -0.208 3.912 4.120 0.000 0.000 0.243 25 V C 1.891 178.013 176.094 0.046 0.000 1.039 25 V CA 1.474 63.718 62.300 -0.094 0.000 1.016 25 V CB -0.454 31.221 31.823 -0.245 0.000 0.650 25 V HN 0.195 nan 8.190 nan 0.000 0.449 26 F N 0.442 120.420 119.950 0.046 0.000 2.408 26 F HA -0.112 4.415 4.527 0.000 0.000 0.300 26 F C 2.416 178.273 175.800 0.095 0.000 1.090 26 F CA 0.687 58.729 58.000 0.071 0.000 1.427 26 F CB -1.030 38.019 39.000 0.082 0.000 1.070 26 F HN 0.252 nan 8.300 nan 0.000 0.549 27 Q N 0.086 120.029 119.800 0.239 0.000 2.016 27 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 27 Q C 2.427 178.489 176.000 0.102 0.000 0.978 27 Q CA 1.473 57.373 55.803 0.163 0.000 0.833 27 Q CB -0.128 28.676 28.738 0.110 0.000 0.895 27 Q HN 0.307 nan 8.270 nan 0.000 0.427 28 K N 0.355 120.805 120.400 0.083 0.000 2.062 28 K HA -0.163 4.157 4.320 0.000 0.000 0.205 28 K C 2.045 178.682 176.600 0.062 0.000 1.051 28 K CA 1.192 57.509 56.287 0.050 0.000 0.941 28 K CB 0.103 32.622 32.500 0.031 0.000 0.719 28 K HN 0.197 nan 8.250 nan 0.000 0.440 29 Q N 0.428 120.294 119.800 0.110 0.000 2.084 29 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 29 Q C 2.208 178.266 176.000 0.098 0.000 0.978 29 Q CA 1.337 57.209 55.803 0.115 0.000 0.844 29 Q CB 0.011 28.866 28.738 0.195 0.000 0.898 29 Q HN 0.306 nan 8.270 nan 0.000 0.426 30 L N -0.237 121.059 121.223 0.121 0.000 2.027 30 L HA -0.170 4.170 4.340 0.000 0.000 0.206 30 L C 2.469 179.339 176.870 -0.001 0.000 1.074 30 L CA 0.851 55.739 54.840 0.080 0.000 0.745 30 L CB -0.470 41.684 42.059 0.158 0.000 0.898 30 L HN 0.141 nan 8.230 nan 0.000 0.433 31 S N 0.040 115.719 115.700 -0.036 0.000 2.372 31 S HA -0.240 4.230 4.470 0.000 0.000 0.227 31 S C 1.527 176.112 174.600 -0.025 0.000 1.044 31 S CA 1.838 59.992 58.200 -0.076 0.000 1.050 31 S CB -0.407 62.755 63.200 -0.063 0.000 0.901 31 S HN 0.454 nan 8.310 nan 0.000 0.447 32 D N 1.139 121.544 120.400 0.009 0.000 2.084 32 D HA -0.024 4.616 4.640 0.000 0.000 0.194 32 D C 1.897 178.242 176.300 0.075 0.000 0.990 32 D CA 0.916 54.933 54.000 0.027 0.000 0.826 32 D CB -0.484 40.322 40.800 0.010 0.000 0.971 32 D HN 0.354 nan 8.370 nan 0.000 0.453 33 I N 0.382 121.000 120.570 0.081 0.000 2.286 33 I HA -0.229 3.941 4.170 0.000 0.000 0.248 33 I C 2.131 178.342 176.117 0.157 0.000 1.115 33 I CA 0.340 61.737 61.300 0.162 0.000 1.392 33 I CB -0.030 38.046 38.000 0.126 0.000 1.065 33 I HN 0.003 nan 8.210 nan 0.000 0.418 34 L N 0.407 121.666 121.223 0.061 0.000 2.012 34 L HA -0.258 4.082 4.340 0.000 0.000 0.210 34 L C 2.102 178.984 176.870 0.018 0.000 1.073 34 L CA 1.943 56.790 54.840 0.012 0.000 0.748 34 L CB -1.136 40.880 42.059 -0.071 0.000 0.891 34 L HN 0.268 nan 8.230 nan 0.000 0.431 35 D N -1.644 118.778 120.400 0.036 0.000 2.149 35 D HA -0.200 4.440 4.640 0.000 0.000 0.201 35 D C 2.078 178.432 176.300 0.089 0.000 0.972 35 D CA 0.742 54.766 54.000 0.039 0.000 0.835 35 D CB -0.155 40.667 40.800 0.036 0.000 0.966 35 D HN 0.240 nan 8.370 nan 0.000 0.476 36 F N 2.274 122.212 119.950 -0.020 0.000 2.095 36 F HA -0.159 4.368 4.527 0.000 0.000 0.298 36 F C 2.057 177.849 175.800 -0.012 0.000 1.104 36 F CA 1.218 59.211 58.000 -0.013 0.000 1.232 36 F CB -0.373 38.623 39.000 -0.008 0.000 0.987 36 F HN -0.053 nan 8.300 nan 0.000 0.475 37 I N -2.550 117.927 120.570 -0.155 0.000 3.578 37 I HA 0.089 4.259 4.170 0.000 0.000 0.295 37 I C 0.069 176.083 176.117 -0.172 0.000 1.280 37 I CA 0.383 61.522 61.300 -0.269 0.000 1.347 37 I CB -0.648 37.281 38.000 -0.117 0.000 1.051 37 I HN -0.153 nan 8.210 nan 0.000 0.460 38 D N 2.750 123.086 120.400 -0.106 0.000 3.085 38 D HA 0.049 4.689 4.640 0.000 0.000 0.243 38 D C 1.220 177.475 176.300 -0.075 0.000 1.232 38 D CA 0.187 54.144 54.000 -0.073 0.000 0.913 38 D CB 0.343 41.116 40.800 -0.045 0.000 1.108 38 D HN 0.501 nan 8.370 nan 0.000 0.468 39 Q N -0.384 119.355 119.800 -0.102 0.000 2.396 39 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 39 Q C 1.979 177.941 176.000 -0.063 0.000 0.906 39 Q CA 0.124 55.877 55.803 -0.084 0.000 0.927 39 Q CB 0.600 29.274 28.738 -0.108 0.000 1.069 39 Q HN 0.439 nan 8.270 nan 0.000 0.523 40 L N 0.717 121.904 121.223 -0.061 0.000 2.376 40 L HA -0.074 4.266 4.340 0.000 0.000 0.219 40 L C 2.110 178.962 176.870 -0.031 0.000 1.133 40 L CA 0.701 55.514 54.840 -0.045 0.000 0.816 40 L CB -0.369 41.664 42.059 -0.044 0.000 0.933 40 L HN 0.146 nan 8.230 nan 0.000 0.449 41 K N 0.758 121.141 120.400 -0.028 0.000 2.074 41 K HA -0.231 4.089 4.320 0.000 0.000 0.209 41 K C 1.829 178.418 176.600 -0.017 0.000 1.048 41 K CA 1.602 57.877 56.287 -0.020 0.000 0.926 41 K CB -0.161 32.328 32.500 -0.019 0.000 0.713 41 K HN 0.322 nan 8.250 nan 0.000 0.444 42 E N 0.588 120.776 120.200 -0.020 0.000 2.253 42 E HA -0.153 4.197 4.350 0.000 0.000 0.202 42 E C 0.183 176.775 176.600 -0.014 0.000 1.014 42 E CA 0.785 57.175 56.400 -0.017 0.000 0.823 42 E CB -0.062 29.626 29.700 -0.020 0.000 0.736 42 E HN 0.215 nan 8.360 nan 0.000 0.478 43 L N 1.034 122.248 121.223 -0.015 0.000 2.325 43 L HA 0.212 4.552 4.340 0.000 0.000 0.279 43 L C -0.120 176.746 176.870 -0.007 0.000 1.054 43 L CA -0.835 53.999 54.840 -0.011 0.000 0.804 43 L CB 1.069 43.120 42.059 -0.013 0.000 1.200 43 L HN -0.058 nan 8.230 nan 0.000 0.436 44 D N 0.658 121.056 120.400 -0.004 0.000 2.280 44 D HA 0.194 4.834 4.640 0.000 0.000 0.243 44 D C 0.579 176.880 176.300 0.001 0.000 1.129 44 D CA -0.273 53.726 54.000 -0.002 0.000 0.848 44 D CB 1.217 42.016 40.800 -0.001 0.000 1.107 44 D HN 0.609 nan 8.370 nan 0.000 0.471 45 T N -0.194 114.362 114.554 0.003 0.000 3.058 45 T HA 0.220 4.570 4.350 0.000 0.000 0.278 45 T C 0.504 175.209 174.700 0.008 0.000 0.974 45 T CA -0.492 61.612 62.100 0.006 0.000 0.893 45 T CB -0.296 68.576 68.868 0.008 0.000 1.138 45 T HN 0.316 nan 8.240 nan 0.000 0.529 46 E N 2.677 122.880 120.200 0.005 0.000 2.481 46 E HA 0.157 4.507 4.350 0.000 0.000 0.263 46 E C 0.256 176.859 176.600 0.006 0.000 0.992 46 E CA 0.254 56.657 56.400 0.005 0.000 0.938 46 E CB 0.135 29.837 29.700 0.004 0.000 0.933 46 E HN 0.257 nan 8.360 nan 0.000 0.453 47 N N -0.075 118.628 118.700 0.006 0.000 2.800 47 N HA -0.178 4.562 4.740 0.000 0.000 0.250 47 N C -1.251 174.264 175.510 0.007 0.000 1.078 47 N CA 0.731 53.785 53.050 0.005 0.000 0.804 47 N CB -1.094 37.395 38.487 0.003 0.000 1.135 47 N HN 0.109 nan 8.380 nan 0.000 0.565 48 V N 0.866 120.787 119.914 0.011 0.000 2.495 48 V HA 0.270 4.390 4.120 0.000 0.000 0.298 48 V C 0.423 176.529 176.094 0.020 0.000 1.031 48 V CA -0.737 61.573 62.300 0.016 0.000 0.871 48 V CB 2.595 34.430 31.823 0.020 0.000 0.988 48 V HN -0.043 nan 8.190 nan 0.000 0.432 49 E N 5.124 125.337 120.200 0.021 0.000 2.259 49 E HA 0.344 4.694 4.350 0.000 0.000 0.281 49 E C -2.144 174.481 176.600 0.042 0.000 1.027 49 E CA -1.553 54.861 56.400 0.022 0.000 0.838 49 E CB 1.239 30.943 29.700 0.008 0.000 1.066 49 E HN 0.504 nan 8.360 nan 0.000 0.401 50 P HA -0.113 nan 4.420 nan 0.000 0.265 50 P C -0.416 176.945 177.300 0.102 0.000 1.187 50 P CA 0.228 63.375 63.100 0.078 0.000 0.766 50 P CB 0.148 31.885 31.700 0.062 0.000 0.820 51 Y N 3.400 123.713 120.300 0.021 0.000 2.569 51 Y HA 0.256 4.806 4.550 0.000 0.000 0.332 51 Y C 0.212 176.137 175.900 0.041 0.000 1.120 51 Y CA 0.228 58.344 58.100 0.027 0.000 1.416 51 Y CB -0.038 38.434 38.460 0.020 0.000 1.210 51 Y HN 0.152 nan 8.280 nan 0.000 0.528 52 I N 5.813 126.123 120.570 -0.433 0.000 2.689 52 I HA 0.257 4.427 4.170 0.000 0.000 0.299 52 I C -0.752 175.040 176.117 -0.542 0.000 1.059 52 I CA -1.430 59.691 61.300 -0.299 0.000 1.055 52 I CB 2.032 40.025 38.000 -0.012 0.000 1.243 52 I HN 0.579 nan 8.210 nan 0.000 0.425 53 Q N 3.292 122.948 119.800 -0.239 0.000 2.432 53 Q HA 0.198 4.538 4.340 0.000 0.000 0.264 53 Q C -0.645 175.401 176.000 0.076 0.000 1.035 53 Q CA -0.150 55.602 55.803 -0.085 0.000 0.908 53 Q CB 1.055 29.838 28.738 0.074 0.000 1.280 53 Q HN 0.533 nan 8.270 nan 0.000 0.455 54 E N 1.401 121.627 120.200 0.044 0.000 2.331 54 E HA 0.369 4.719 4.350 0.000 0.000 0.272 54 E C -1.016 175.699 176.600 0.192 0.000 1.036 54 E CA -0.320 56.102 56.400 0.037 0.000 0.864 54 E CB 0.537 30.208 29.700 -0.049 0.000 1.035 54 E HN 0.490 nan 8.360 nan 0.000 0.408 55 F N -0.390 119.534 119.950 -0.042 0.000 2.665 55 F HA 0.312 4.839 4.527 -0.000 0.000 0.308 55 F C 0.353 176.138 175.800 -0.024 0.000 1.112 55 F CA -0.930 57.054 58.000 -0.027 0.000 0.972 55 F CB 1.073 40.058 39.000 -0.024 0.000 1.295 55 F HN 0.373 nan 8.300 nan 0.000 0.440 56 E N 0.647 120.854 120.200 0.012 0.000 2.030 56 E HA 0.112 4.462 4.350 0.000 0.000 0.189 56 E C -0.302 176.315 176.600 0.029 0.000 0.974 56 E CA 0.771 57.127 56.400 -0.073 0.000 0.807 56 E CB 0.197 29.886 29.700 -0.019 0.000 0.771 56 E HN 0.685 nan 8.360 nan 0.000 0.451 57 E N 0.730 121.034 120.200 0.173 0.000 2.183 57 E HA 0.203 4.553 4.350 0.000 0.000 0.271 57 E C -1.173 175.594 176.600 0.279 0.000 0.919 57 E CA -0.488 56.031 56.400 0.199 0.000 0.781 57 E CB 1.923 31.682 29.700 0.099 0.000 1.140 57 E HN 0.063 nan 8.360 nan 0.000 0.402 58 T N 5.055 119.749 114.554 0.233 0.000 2.822 58 T HA 0.045 4.395 4.350 0.000 0.000 0.288 58 T C -2.022 172.690 174.700 0.020 0.000 0.991 58 T CA -0.708 61.425 62.100 0.055 0.000 1.176 58 T CB -0.159 68.724 68.868 0.026 0.000 0.951 58 T HN 0.218 nan 8.240 nan 0.000 0.526 59 P HA 0.290 nan 4.420 nan 0.000 0.276 59 P C -0.743 176.547 177.300 -0.016 0.000 1.264 59 P CA -0.055 63.037 63.100 -0.014 0.000 0.769 59 P CB 0.377 32.058 31.700 -0.032 0.000 0.840 60 M N 2.916 122.517 119.600 0.001 0.000 2.572 60 M HA 0.459 4.939 4.480 0.000 0.000 0.299 60 M C 0.327 176.634 176.300 0.013 0.000 1.205 60 M CA -0.840 54.462 55.300 0.003 0.000 0.876 60 M CB 3.558 36.160 32.600 0.005 0.000 1.728 60 M HN 0.263 nan 8.290 nan 0.000 0.458 61 R N 0.990 121.500 120.500 0.017 0.000 2.787 61 R HA 0.512 4.852 4.340 0.000 0.000 0.271 61 R C -0.899 175.412 176.300 0.017 0.000 0.993 61 R CA -0.773 55.346 56.100 0.030 0.000 0.993 61 R CB 1.383 31.716 30.300 0.054 0.000 1.155 61 R HN 0.529 nan 8.270 nan 0.000 0.486 62 E N 1.204 121.414 120.200 0.018 0.000 2.404 62 E HA -0.051 4.299 4.350 0.000 0.000 0.261 62 E C -0.632 175.950 176.600 -0.031 0.000 1.074 62 E CA 0.064 56.462 56.400 -0.003 0.000 0.917 62 E CB 0.639 30.339 29.700 -0.000 0.000 0.965 62 E HN 0.562 nan 8.360 nan 0.000 0.433 63 D N 1.991 122.368 120.400 -0.037 0.000 2.801 63 D HA 0.044 4.684 4.640 0.000 0.000 0.232 63 D C -0.886 175.364 176.300 -0.084 0.000 1.128 63 D CA 0.157 54.124 54.000 -0.055 0.000 1.003 63 D CB -0.270 40.509 40.800 -0.036 0.000 1.110 63 D HN 0.200 nan 8.370 nan 0.000 0.477 64 E N 1.226 121.339 120.200 -0.145 0.000 2.224 64 E HA 0.383 4.733 4.350 0.000 0.000 0.265 64 E C -2.247 174.152 176.600 -0.336 0.000 0.878 64 E CA -2.061 54.230 56.400 -0.181 0.000 0.759 64 E CB 1.489 31.102 29.700 -0.146 0.000 1.164 64 E HN 0.173 nan 8.360 nan 0.000 0.414 65 P HA -0.031 nan 4.420 nan 0.000 0.264 65 P C -1.103 176.032 177.300 -0.275 0.000 1.183 65 P CA 0.361 63.337 63.100 -0.207 0.000 0.763 65 P CB 0.422 32.069 31.700 -0.087 0.000 0.807 66 H N 2.131 121.200 119.070 -0.002 0.000 2.469 66 H HA 0.295 4.851 4.556 0.000 0.000 0.342 66 H C -1.831 173.496 175.328 -0.002 0.000 1.115 66 H CA -2.168 53.879 56.048 -0.001 0.000 1.204 66 H CB 0.108 29.869 29.762 -0.001 0.000 1.492 66 H HN 0.279 nan 8.280 nan 0.000 0.499 67 P HA -0.046 nan 4.420 nan 0.000 0.255 67 P C 0.275 177.611 177.300 0.059 0.000 1.161 67 P CA 0.509 63.649 63.100 0.066 0.000 0.768 67 P CB 0.439 32.168 31.700 0.049 0.000 0.746 68 S N 1.827 117.551 115.700 0.041 0.000 2.632 68 S HA 0.163 4.633 4.470 0.000 0.000 0.254 68 S C 0.312 174.925 174.600 0.023 0.000 1.291 68 S CA -0.388 57.832 58.200 0.033 0.000 0.974 68 S CB 0.122 63.335 63.200 0.021 0.000 1.016 68 S HN 0.333 nan 8.310 nan 0.000 0.579 69 L N 1.703 122.939 121.223 0.021 0.000 2.350 69 L HA 0.312 4.652 4.340 0.000 0.000 0.275 69 L C -0.197 176.675 176.870 0.004 0.000 1.099 69 L CA -0.334 54.515 54.840 0.015 0.000 0.808 69 L CB 0.865 42.939 42.059 0.024 0.000 1.149 69 L HN 0.651 nan 8.230 nan 0.000 0.442 70 D N 2.686 123.085 120.400 -0.001 0.000 2.450 70 D HA -0.016 4.624 4.640 0.000 0.000 0.247 70 D C 1.279 177.566 176.300 -0.022 0.000 1.162 70 D CA 0.260 54.253 54.000 -0.012 0.000 0.879 70 D CB 0.713 41.506 40.800 -0.012 0.000 1.163 70 D HN 0.529 nan 8.370 nan 0.000 0.472 71 R N 2.734 123.210 120.500 -0.039 0.000 2.139 71 R HA -0.247 4.093 4.340 0.000 0.000 0.243 71 R C 1.646 177.901 176.300 -0.074 0.000 1.145 71 R CA 1.850 57.911 56.100 -0.066 0.000 0.976 71 R CB -0.025 30.218 30.300 -0.095 0.000 0.866 71 R HN 0.743 nan 8.270 nan 0.000 0.449 72 E N 0.474 120.640 120.200 -0.055 0.000 2.038 72 E HA -0.204 4.146 4.350 0.000 0.000 0.195 72 E C 1.587 178.167 176.600 -0.034 0.000 1.000 72 E CA 1.774 58.145 56.400 -0.049 0.000 0.803 72 E CB 0.164 29.843 29.700 -0.035 0.000 0.750 72 E HN 0.292 nan 8.360 nan 0.000 0.448 73 K N -0.206 120.184 120.400 -0.018 0.000 2.097 73 K HA -0.045 4.275 4.320 0.000 0.000 0.205 73 K C 2.153 178.762 176.600 0.014 0.000 1.050 73 K CA 0.924 57.210 56.287 -0.001 0.000 0.938 73 K CB -0.104 32.398 32.500 0.004 0.000 0.718 73 K HN 0.157 nan 8.250 nan 0.000 0.442 74 A N 0.970 123.797 122.820 0.012 0.000 2.125 74 A HA -0.092 4.228 4.320 0.000 0.000 0.219 74 A C 1.852 179.460 177.584 0.040 0.000 1.156 74 A CA 1.108 53.176 52.037 0.051 0.000 0.671 74 A CB -0.097 18.931 19.000 0.047 0.000 0.794 74 A HN 0.098 nan 8.150 nan 0.000 0.459 75 L N -0.890 120.298 121.223 -0.059 0.000 2.500 75 L HA 0.040 4.380 4.340 0.000 0.000 0.219 75 L C 2.550 179.399 176.870 -0.035 0.000 1.057 75 L CA 1.449 56.206 54.840 -0.137 0.000 0.854 75 L CB -1.012 40.893 42.059 -0.257 0.000 1.078 75 L HN 0.713 nan 8.230 nan 0.000 0.480 76 M N -0.478 119.112 119.600 -0.017 0.000 2.146 76 M HA -0.304 4.176 4.480 0.000 0.000 0.251 76 M C 1.090 177.403 176.300 0.022 0.000 1.083 76 M CA 2.239 57.539 55.300 -0.001 0.000 1.076 76 M CB -0.810 31.792 32.600 0.002 0.000 1.332 76 M HN 0.205 nan 8.290 nan 0.000 0.400 77 N N 1.459 120.188 118.700 0.049 0.000 2.467 77 N HA 0.210 4.950 4.740 0.000 0.000 0.184 77 N C 0.310 175.871 175.510 0.086 0.000 1.106 77 N CA 0.781 53.869 53.050 0.063 0.000 0.892 77 N CB -0.023 38.506 38.487 0.070 0.000 0.969 77 N HN 0.530 nan 8.380 nan 0.000 0.454 78 A N 2.075 124.960 122.820 0.109 0.000 2.492 78 A HA 0.240 4.560 4.320 0.000 0.000 0.254 78 A C -0.930 176.711 177.584 0.094 0.000 1.091 78 A CA -0.935 51.194 52.037 0.153 0.000 0.768 78 A CB 0.288 19.398 19.000 0.183 0.000 1.028 78 A HN 0.009 nan 8.150 nan 0.000 0.498 79 P HA -0.158 nan 4.420 nan 0.000 0.215 79 P C 0.338 177.672 177.300 0.056 0.000 1.163 79 P CA 1.623 64.761 63.100 0.064 0.000 0.894 79 P CB 0.294 32.030 31.700 0.061 0.000 0.791 80 E N -0.869 119.375 120.200 0.074 0.000 2.260 80 E HA 0.338 4.688 4.350 0.000 0.000 0.266 80 E C -0.597 176.044 176.600 0.068 0.000 0.887 80 E CA -0.923 55.513 56.400 0.059 0.000 0.777 80 E CB 1.193 30.926 29.700 0.054 0.000 1.205 80 E HN -0.017 nan 8.360 nan 0.000 0.414 81 R N 2.913 123.433 120.500 0.033 0.000 2.854 81 R HA 0.648 4.988 4.340 0.000 0.000 0.271 81 R C -1.361 174.952 176.300 0.022 0.000 0.994 81 R CA -1.061 55.042 56.100 0.006 0.000 0.945 81 R CB 2.013 32.269 30.300 -0.074 0.000 1.194 81 R HN 0.313 nan 8.270 nan 0.000 0.476 82 K N 1.178 121.610 120.400 0.053 0.000 2.571 82 K HA 0.144 4.464 4.320 0.000 0.000 0.252 82 K C -1.191 175.509 176.600 0.166 0.000 0.956 82 K CA -0.464 55.874 56.287 0.085 0.000 0.822 82 K CB 1.288 33.835 32.500 0.077 0.000 1.286 82 K HN 0.815 nan 8.250 nan 0.000 0.439 83 D N 3.240 123.704 120.400 0.106 0.000 2.737 83 D HA -0.217 4.423 4.640 0.000 0.000 0.233 83 D C 0.625 176.927 176.300 0.003 0.000 1.155 83 D CA 1.994 56.063 54.000 0.115 0.000 0.667 83 D CB -0.998 39.933 40.800 0.219 0.000 1.060 83 D HN 1.109 nan 8.370 nan 0.000 0.427 84 G N -1.389 107.343 108.800 -0.113 0.000 2.176 84 G HA2 -0.324 3.636 3.960 0.000 0.000 0.253 84 G HA3 -0.324 3.636 3.960 0.000 0.000 0.253 84 G C 0.127 174.761 174.900 -0.444 0.000 0.979 84 G CA 0.229 45.148 45.100 -0.303 0.000 0.641 84 G HN 0.391 nan 8.290 nan 0.000 0.530 85 F N 0.093 119.963 119.950 -0.134 0.000 2.458 85 F HA 0.767 5.294 4.527 -0.000 0.000 0.330 85 F C 0.700 176.393 175.800 -0.178 0.000 1.082 85 F CA -1.374 56.567 58.000 -0.099 0.000 0.995 85 F CB 0.907 39.904 39.000 -0.005 0.000 1.170 85 F HN -0.038 nan 8.300 nan 0.000 0.478 86 F N 1.295 121.367 119.950 0.203 0.000 2.450 86 F HA 0.469 4.996 4.527 -0.000 0.000 0.339 86 F C 0.121 175.990 175.800 0.115 0.000 1.146 86 F CA -0.421 57.651 58.000 0.120 0.000 1.267 86 F CB 0.495 39.544 39.000 0.083 0.000 1.178 86 F HN -0.043 nan 8.300 nan 0.000 0.585 87 V N 3.098 123.159 119.914 0.246 0.000 2.656 87 V HA 0.707 4.827 4.120 0.000 0.000 0.307 87 V C -0.488 175.670 176.094 0.108 0.000 1.051 87 V CA -0.816 61.567 62.300 0.138 0.000 0.893 87 V CB 1.739 33.611 31.823 0.082 0.000 0.999 87 V HN 0.675 nan 8.190 nan 0.000 0.426 88 V N 1.967 121.922 119.914 0.069 0.000 3.160 88 V HA 0.794 4.914 4.120 0.000 0.000 0.310 88 V C -2.540 173.567 176.094 0.022 0.000 1.181 88 V CA -2.057 60.270 62.300 0.044 0.000 1.047 88 V CB 1.446 33.290 31.823 0.035 0.000 1.068 88 V HN 0.724 nan 8.190 nan 0.000 0.441 89 P HA 0.201 nan 4.420 nan 0.000 0.269 89 P C -0.237 177.062 177.300 -0.001 0.000 1.217 89 P CA -0.356 62.746 63.100 0.005 0.000 0.783 89 P CB 0.509 32.211 31.700 0.003 0.000 0.898 90 R N 0.274 120.769 120.500 -0.007 0.000 2.756 90 R HA 0.232 4.572 4.340 0.000 0.000 0.264 90 R C -0.259 176.035 176.300 -0.010 0.000 1.026 90 R CA -0.121 55.972 56.100 -0.013 0.000 1.121 90 R CB 0.188 30.478 30.300 -0.016 0.000 0.999 90 R HN 0.441 nan 8.270 nan 0.000 0.449 91 V N 2.000 121.907 119.914 -0.012 0.000 2.735 91 V HA 0.742 4.862 4.120 0.000 0.000 0.310 91 V C -0.283 175.804 176.094 -0.011 0.000 1.061 91 V CA -0.765 61.529 62.300 -0.010 0.000 0.913 91 V CB 1.572 33.389 31.823 -0.009 0.000 1.005 91 V HN 0.648 nan 8.190 nan 0.000 0.428 92 V N 0.000 119.908 119.914 -0.010 0.000 2.409 92 V HA 0.000 4.120 4.120 0.000 0.000 0.244 92 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 92 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556