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 3frw_1_C DATA FIRST_RESID 6 DATA SEQUENCE RTEEVDHLFE AILCLKNKEE CYTFFEDVCT INELLSLSQR FEVAKXLTDK DATA SEQUENCE RTYLDISEKT GASTATISRV NRSLNYGNDG YEXVFSRXKE KET 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.275 176.300 -0.042 0.000 0.893 6 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 6 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 7 T N 0.999 115.534 114.554 -0.031 0.000 2.720 7 T HA -0.164 4.186 4.350 0.000 0.000 0.268 7 T C 1.470 176.146 174.700 -0.040 0.000 1.037 7 T CA 1.790 63.870 62.100 -0.033 0.000 1.144 7 T CB -0.172 68.692 68.868 -0.007 0.000 0.864 7 T HN 0.390 nan 8.240 nan 0.000 0.444 8 E N 1.264 121.447 120.200 -0.028 0.000 2.153 8 E HA -0.145 4.206 4.350 0.000 0.000 0.194 8 E C 2.018 178.604 176.600 -0.023 0.000 0.988 8 E CA 1.098 57.483 56.400 -0.024 0.000 0.811 8 E CB -0.415 29.269 29.700 -0.027 0.000 0.746 8 E HN 0.637 nan 8.360 nan 0.000 0.466 9 E N 1.016 121.197 120.200 -0.031 0.000 2.170 9 E HA -0.004 4.346 4.350 0.000 0.000 0.191 9 E C 2.483 179.041 176.600 -0.070 0.000 0.981 9 E CA 0.562 56.957 56.400 -0.008 0.000 0.830 9 E CB -0.260 29.435 29.700 -0.008 0.000 0.775 9 E HN 0.157 nan 8.360 nan 0.000 0.470 10 V N 2.454 122.267 119.914 -0.169 0.000 2.343 10 V HA -0.240 3.880 4.120 0.000 0.000 0.247 10 V C 1.775 177.570 176.094 -0.497 0.000 1.051 10 V CA 1.977 64.031 62.300 -0.410 0.000 1.036 10 V CB -0.581 30.968 31.823 -0.456 0.000 0.654 10 V HN 0.090 nan 8.190 nan 0.000 0.451 11 D N -0.873 119.402 120.400 -0.209 0.000 2.149 11 D HA -0.228 4.413 4.640 0.000 0.000 0.194 11 D C 2.034 178.365 176.300 0.052 0.000 1.001 11 D CA 1.849 55.834 54.000 -0.025 0.000 0.849 11 D CB -0.416 40.404 40.800 0.034 0.000 0.939 11 D HN 0.650 nan 8.370 nan 0.000 0.449 12 H N -0.302 118.718 119.070 -0.083 0.000 2.357 12 H HA -0.091 4.465 4.556 0.000 0.000 0.301 12 H C 2.257 177.565 175.328 -0.033 0.000 1.082 12 H CA 0.742 56.764 56.048 -0.044 0.000 1.342 12 H CB -0.018 29.718 29.762 -0.044 0.000 1.389 12 H HN 0.063 nan 8.280 nan 0.000 0.511 13 L N 0.612 121.764 121.223 -0.118 0.000 2.017 13 L HA -0.188 4.152 4.340 0.000 0.000 0.208 13 L C 1.921 178.835 176.870 0.073 0.000 1.073 13 L CA 1.469 56.246 54.840 -0.104 0.000 0.745 13 L CB -0.936 41.056 42.059 -0.112 0.000 0.894 13 L HN 0.153 nan 8.230 nan 0.000 0.432 14 F N 0.359 120.306 119.950 -0.006 0.000 2.126 14 F HA -0.182 4.345 4.527 0.000 0.000 0.299 14 F C 2.625 178.397 175.800 -0.047 0.000 1.096 14 F CA 1.462 59.455 58.000 -0.011 0.000 1.255 14 F CB -1.229 37.775 39.000 0.008 0.000 0.997 14 F HN 0.221 nan 8.300 nan 0.000 0.479 15 E N 0.156 120.448 120.200 0.152 0.000 2.077 15 E HA -0.138 4.212 4.350 0.000 0.000 0.193 15 E C 2.324 178.897 176.600 -0.046 0.000 0.989 15 E CA 1.297 57.732 56.400 0.058 0.000 0.800 15 E CB -0.443 29.307 29.700 0.083 0.000 0.746 15 E HN 0.232 nan 8.360 nan 0.000 0.452 16 A N 0.365 123.107 122.820 -0.131 0.000 1.883 16 A HA -0.187 4.134 4.320 0.000 0.000 0.217 16 A C 2.295 179.629 177.584 -0.415 0.000 1.186 16 A CA 1.590 53.433 52.037 -0.324 0.000 0.624 16 A CB -0.745 17.983 19.000 -0.453 0.000 0.822 16 A HN 0.299 nan 8.150 nan 0.000 0.444 17 I N -0.289 120.113 120.570 -0.280 0.000 2.286 17 I HA -0.254 3.916 4.170 0.000 0.000 0.248 17 I C 2.241 178.292 176.117 -0.111 0.000 1.115 17 I CA 1.039 62.223 61.300 -0.193 0.000 1.392 17 I CB -0.325 37.737 38.000 0.102 0.000 1.065 17 I HN 0.285 nan 8.210 nan 0.000 0.418 18 L N -0.320 120.861 121.223 -0.070 0.000 2.187 18 L HA -0.254 4.086 4.340 0.000 0.000 0.213 18 L C 2.497 179.323 176.870 -0.073 0.000 1.100 18 L CA 0.890 55.695 54.840 -0.058 0.000 0.765 18 L CB -0.635 41.405 42.059 -0.032 0.000 0.904 18 L HN 0.404 nan 8.230 nan 0.000 0.437 19 C N -0.396 118.838 119.300 -0.111 0.000 2.456 19 C HA 0.043 4.503 4.460 0.000 0.000 0.279 19 C C 1.494 176.421 174.990 -0.106 0.000 1.427 19 C CA -0.556 58.398 59.018 -0.107 0.000 1.778 19 C CB -0.955 26.701 27.740 -0.139 0.000 1.842 19 C HN 0.211 nan 8.230 nan 0.000 0.531 20 L N 1.274 122.421 121.223 -0.127 0.000 2.426 20 L HA 0.096 4.436 4.340 0.000 0.000 0.271 20 L C 1.153 178.002 176.870 -0.036 0.000 1.169 20 L CA 0.637 55.424 54.840 -0.087 0.000 0.836 20 L CB 0.374 42.389 42.059 -0.074 0.000 1.112 20 L HN 0.200 nan 8.230 nan 0.000 0.465 21 K N 1.227 121.619 120.400 -0.013 0.000 2.464 21 K HA 0.162 4.482 4.320 0.000 0.000 0.206 21 K C -0.481 176.127 176.600 0.013 0.000 1.186 21 K CA -0.013 56.272 56.287 -0.003 0.000 0.990 21 K CB 0.674 33.171 32.500 -0.004 0.000 1.003 21 K HN 0.792 nan 8.250 nan 0.000 0.562 22 N N -1.017 117.700 118.700 0.029 0.000 2.825 22 N HA 0.153 4.894 4.740 0.000 0.000 0.253 22 N C -0.107 175.444 175.510 0.068 0.000 1.426 22 N CA -0.842 52.234 53.050 0.043 0.000 0.851 22 N CB 0.873 39.386 38.487 0.045 0.000 1.470 22 N HN -0.352 nan 8.380 nan 0.000 0.517 23 K N -0.535 119.914 120.400 0.082 0.000 2.113 23 K HA -0.140 4.180 4.320 0.000 0.000 0.208 23 K C 0.771 177.508 176.600 0.228 0.000 1.047 23 K CA 1.363 57.721 56.287 0.118 0.000 0.928 23 K CB -0.045 32.547 32.500 0.153 0.000 0.716 23 K HN 0.507 nan 8.250 nan 0.000 0.446 24 E N 1.040 121.362 120.200 0.204 0.000 2.047 24 E HA -0.171 4.179 4.350 0.000 0.000 0.191 24 E C 1.848 178.566 176.600 0.197 0.000 0.987 24 E CA 1.191 57.722 56.400 0.218 0.000 0.799 24 E CB -0.044 29.728 29.700 0.120 0.000 0.752 24 E HN 0.386 nan 8.360 nan 0.000 0.449 25 E N -0.081 120.198 120.200 0.132 0.000 2.160 25 E HA -0.167 4.183 4.350 0.000 0.000 0.195 25 E C 2.280 178.974 176.600 0.156 0.000 0.991 25 E CA 1.028 57.493 56.400 0.110 0.000 0.810 25 E CB -0.167 29.564 29.700 0.052 0.000 0.742 25 E HN 0.241 nan 8.360 nan 0.000 0.466 26 C N 0.269 119.675 119.300 0.177 0.000 2.453 26 C HA -0.119 4.341 4.460 0.000 0.000 0.277 26 C C 2.404 177.560 174.990 0.276 0.000 1.262 26 C CA 0.325 59.509 59.018 0.276 0.000 1.718 26 C CB -1.007 26.830 27.740 0.161 0.000 2.031 26 C HN 0.431 nan 8.230 nan 0.000 0.480 27 Y N 1.667 122.088 120.300 0.202 0.000 2.114 27 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 27 Y C 2.806 178.782 175.900 0.127 0.000 1.165 27 Y CA 2.242 60.431 58.100 0.148 0.000 1.148 27 Y CB -1.251 37.260 38.460 0.085 0.000 0.972 27 Y HN 0.307 nan 8.280 nan 0.000 0.504 28 T N 0.127 114.838 114.554 0.262 0.000 2.652 28 T HA -0.248 4.102 4.350 0.000 0.000 0.267 28 T C 1.624 176.404 174.700 0.134 0.000 1.039 28 T CA 1.746 63.945 62.100 0.166 0.000 1.153 28 T CB -0.765 68.183 68.868 0.134 0.000 0.863 28 T HN 0.312 nan 8.240 nan 0.000 0.428 29 F N 0.942 120.862 119.950 -0.051 0.000 2.074 29 F HA 0.103 4.630 4.527 0.000 0.000 0.293 29 F C 1.758 177.419 175.800 -0.232 0.000 1.116 29 F CA 0.790 58.663 58.000 -0.212 0.000 1.212 29 F CB -0.554 38.204 39.000 -0.404 0.000 0.998 29 F HN 0.065 nan 8.300 nan 0.000 0.471 30 F N 1.172 121.076 119.950 -0.077 0.000 2.234 30 F HA -0.098 4.429 4.527 0.000 0.000 0.299 30 F C 2.364 178.061 175.800 -0.172 0.000 1.087 30 F CA 1.490 59.364 58.000 -0.210 0.000 1.340 30 F CB -0.892 38.056 39.000 -0.086 0.000 1.031 30 F HN 0.076 nan 8.300 nan 0.000 0.500 31 E N -0.038 120.208 120.200 0.076 0.000 2.153 31 E HA -0.195 4.155 4.350 0.000 0.000 0.194 31 E C 1.567 178.144 176.600 -0.038 0.000 0.988 31 E CA 1.240 57.670 56.400 0.050 0.000 0.811 31 E CB -0.119 29.643 29.700 0.104 0.000 0.746 31 E HN 0.349 nan 8.360 nan 0.000 0.466 32 D N -0.247 120.078 120.400 -0.124 0.000 2.103 32 D HA -0.098 4.542 4.640 0.000 0.000 0.199 32 D C 1.987 178.158 176.300 -0.215 0.000 0.978 32 D CA 0.815 54.718 54.000 -0.161 0.000 0.829 32 D CB -0.048 40.643 40.800 -0.182 0.000 0.981 32 D HN 0.010 nan 8.370 nan 0.000 0.464 33 V N 0.366 120.053 119.914 -0.378 0.000 2.591 33 V HA -0.069 4.052 4.120 0.000 0.000 0.249 33 V C 1.151 177.154 176.094 -0.152 0.000 1.053 33 V CA 0.608 62.700 62.300 -0.346 0.000 1.068 33 V CB -0.020 31.432 31.823 -0.618 0.000 0.689 33 V HN 0.157 nan 8.190 nan 0.000 0.462 34 C N 0.692 119.941 119.300 -0.086 0.000 2.397 34 C HA 0.594 5.054 4.460 0.000 0.000 0.343 34 C C 1.150 176.133 174.990 -0.012 0.000 1.188 34 C CA -0.741 58.269 59.018 -0.014 0.000 1.992 34 C CB 1.164 28.926 27.740 0.037 0.000 2.358 34 C HN 0.602 nan 8.230 nan 0.000 0.518 35 T N -0.377 114.175 114.554 -0.003 0.000 2.766 35 T HA 0.299 4.649 4.350 0.000 0.000 0.295 35 T C 1.288 175.996 174.700 0.014 0.000 1.024 35 T CA -0.307 61.794 62.100 0.003 0.000 1.018 35 T CB 0.359 69.228 68.868 0.003 0.000 1.002 35 T HN 0.495 nan 8.240 nan 0.000 0.532 36 I N 1.291 121.872 120.570 0.018 0.000 2.087 36 I HA -0.268 3.902 4.170 0.000 0.000 0.240 36 I C 2.482 178.613 176.117 0.024 0.000 1.054 36 I CA 1.712 63.028 61.300 0.027 0.000 1.311 36 I CB -0.440 37.575 38.000 0.025 0.000 1.024 36 I HN 0.648 nan 8.210 nan 0.000 0.402 37 N N 0.411 119.121 118.700 0.018 0.000 2.244 37 N HA -0.162 4.578 4.740 0.000 0.000 0.183 37 N C 1.696 177.215 175.510 0.015 0.000 1.016 37 N CA 1.109 54.168 53.050 0.016 0.000 0.866 37 N CB -0.251 38.243 38.487 0.013 0.000 0.980 37 N HN 0.476 nan 8.380 nan 0.000 0.430 38 E N 0.242 120.450 120.200 0.013 0.000 2.047 38 E HA -0.120 4.230 4.350 0.000 0.000 0.191 38 E C 1.767 178.371 176.600 0.007 0.000 0.987 38 E CA 0.523 56.930 56.400 0.012 0.000 0.799 38 E CB -0.097 29.611 29.700 0.012 0.000 0.752 38 E HN 0.101 nan 8.360 nan 0.000 0.449 39 L N 1.044 122.271 121.223 0.007 0.000 2.083 39 L HA -0.145 4.195 4.340 0.000 0.000 0.209 39 L C 1.956 178.822 176.870 -0.007 0.000 1.083 39 L CA 1.491 56.325 54.840 -0.011 0.000 0.752 39 L CB -0.314 41.748 42.059 0.006 0.000 0.899 39 L HN 0.129 nan 8.230 nan 0.000 0.433 40 L N -1.349 119.883 121.223 0.015 0.000 2.017 40 L HA -0.204 4.136 4.340 0.000 0.000 0.208 40 L C 2.704 179.588 176.870 0.023 0.000 1.073 40 L CA 1.573 56.427 54.840 0.023 0.000 0.745 40 L CB -0.947 41.129 42.059 0.027 0.000 0.894 40 L HN 0.387 nan 8.230 nan 0.000 0.432 41 S N 0.146 115.857 115.700 0.020 0.000 2.368 41 S HA -0.134 4.337 4.470 0.000 0.000 0.225 41 S C 2.043 176.663 174.600 0.034 0.000 1.030 41 S CA 1.029 59.243 58.200 0.024 0.000 0.999 41 S CB -0.190 63.023 63.200 0.021 0.000 0.844 41 S HN 0.293 nan 8.310 nan 0.000 0.459 42 L N 1.591 122.826 121.223 0.021 0.000 2.017 42 L HA -0.100 4.241 4.340 0.000 0.000 0.208 42 L C 2.959 179.864 176.870 0.059 0.000 1.073 42 L CA 1.708 56.563 54.840 0.025 0.000 0.745 42 L CB -0.833 41.203 42.059 -0.038 0.000 0.894 42 L HN 0.544 nan 8.230 nan 0.000 0.432 43 S N -1.034 114.682 115.700 0.027 0.000 2.402 43 S HA -0.265 4.205 4.470 0.000 0.000 0.229 43 S C 1.891 176.575 174.600 0.139 0.000 1.021 43 S CA 1.107 59.345 58.200 0.063 0.000 0.974 43 S CB -0.359 62.846 63.200 0.008 0.000 0.800 43 S HN 0.480 nan 8.310 nan 0.000 0.484 44 Q N 1.587 121.440 119.800 0.088 0.000 2.084 44 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 44 Q C 2.360 178.407 176.000 0.077 0.000 0.978 44 Q CA 1.170 57.015 55.803 0.069 0.000 0.844 44 Q CB -0.134 28.626 28.738 0.037 0.000 0.898 44 Q HN 0.597 nan 8.270 nan 0.000 0.426 45 R N -0.384 120.176 120.500 0.101 0.000 2.096 45 R HA -0.150 4.190 4.340 0.000 0.000 0.235 45 R C 2.233 178.628 176.300 0.159 0.000 1.127 45 R CA 1.313 57.478 56.100 0.109 0.000 0.968 45 R CB -0.710 29.675 30.300 0.141 0.000 0.861 45 R HN 0.304 nan 8.270 nan 0.000 0.440 46 F N 2.528 122.545 119.950 0.113 0.000 2.075 46 F HA -0.227 4.300 4.527 0.000 0.000 0.297 46 F C 2.512 178.378 175.800 0.110 0.000 1.113 46 F CA 1.963 60.078 58.000 0.192 0.000 1.218 46 F CB -0.234 38.863 39.000 0.161 0.000 0.984 46 F HN -0.078 nan 8.300 nan 0.000 0.472 47 E N 0.150 120.427 120.200 0.128 0.000 2.085 47 E HA -0.163 4.187 4.350 0.000 0.000 0.194 47 E C 2.149 178.664 176.600 -0.141 0.000 0.994 47 E CA 1.669 58.059 56.400 -0.016 0.000 0.801 47 E CB -0.626 29.113 29.700 0.065 0.000 0.743 47 E HN 0.286 nan 8.360 nan 0.000 0.453 48 V N 0.685 120.533 119.914 -0.110 0.000 2.332 48 V HA -0.296 3.824 4.120 0.000 0.000 0.248 48 V C 2.338 178.293 176.094 -0.232 0.000 1.055 48 V CA 1.887 64.094 62.300 -0.156 0.000 1.038 48 V CB -0.966 30.779 31.823 -0.131 0.000 0.651 48 V HN 0.461 nan 8.190 nan 0.000 0.450 49 A N -0.427 122.208 122.820 -0.308 0.000 1.902 49 A HA -0.178 4.143 4.320 0.000 0.000 0.217 49 A C 1.696 179.041 177.584 -0.399 0.000 1.181 49 A CA 1.410 53.153 52.037 -0.489 0.000 0.623 49 A CB -0.304 18.009 19.000 -1.144 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.443 53 T N 0.003 114.465 114.554 -0.154 0.000 2.788 53 T HA -0.134 4.216 4.350 0.000 0.000 0.268 53 T C 0.846 175.462 174.700 -0.140 0.000 1.044 53 T CA 1.773 63.795 62.100 -0.131 0.000 1.139 53 T CB -0.164 68.604 68.868 -0.167 0.000 0.867 53 T HN 0.183 nan 8.240 nan 0.000 0.454 54 D N 0.945 121.235 120.400 -0.182 0.000 2.324 54 D HA 0.066 4.706 4.640 0.000 0.000 0.235 54 D C 0.498 176.747 176.300 -0.085 0.000 1.095 54 D CA 0.179 54.094 54.000 -0.142 0.000 0.871 54 D CB 0.051 40.750 40.800 -0.168 0.000 0.906 54 D HN 0.146 nan 8.370 nan 0.000 0.522 55 K N 0.332 120.693 120.400 -0.064 0.000 3.129 55 K HA -0.179 4.141 4.320 0.000 0.000 0.273 55 K C -0.081 176.508 176.600 -0.019 0.000 1.123 55 K CA 0.430 56.699 56.287 -0.031 0.000 0.800 55 K CB -1.641 30.843 32.500 -0.026 0.000 1.238 55 K HN 0.240 nan 8.250 nan 0.000 0.492 56 R N 0.622 121.107 120.500 -0.026 0.000 2.560 56 R HA 0.297 4.637 4.340 0.000 0.000 0.270 56 R C 1.168 177.494 176.300 0.043 0.000 1.074 56 R CA -0.010 56.084 56.100 -0.009 0.000 1.140 56 R CB 0.137 30.418 30.300 -0.033 0.000 1.073 56 R HN 0.367 nan 8.270 nan 0.000 0.527 57 T N -1.942 112.645 114.554 0.056 0.000 2.849 57 T HA 0.153 4.503 4.350 0.000 0.000 0.284 57 T C 1.155 175.984 174.700 0.214 0.000 1.004 57 T CA -0.454 61.715 62.100 0.116 0.000 1.021 57 T CB 0.377 69.279 68.868 0.057 0.000 1.013 57 T HN 0.364 nan 8.240 nan 0.000 0.527 58 Y N 0.162 120.448 120.300 -0.024 0.000 2.224 58 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 58 Y C 2.277 178.167 175.900 -0.018 0.000 1.146 58 Y CA 0.576 58.663 58.100 -0.021 0.000 1.182 58 Y CB -0.979 37.471 38.460 -0.016 0.000 0.983 58 Y HN 0.566 nan 8.280 nan 0.000 0.524 59 L N 0.366 121.681 121.223 0.153 0.000 2.046 59 L HA -0.195 4.145 4.340 0.000 0.000 0.208 59 L C 2.081 178.975 176.870 0.040 0.000 1.077 59 L CA 2.218 57.104 54.840 0.076 0.000 0.747 59 L CB -0.919 41.170 42.059 0.050 0.000 0.896 59 L HN 0.116 nan 8.230 nan 0.000 0.432 60 D N -0.416 120.005 120.400 0.035 0.000 2.117 60 D HA -0.219 4.421 4.640 0.000 0.000 0.197 60 D C 2.168 178.464 176.300 -0.006 0.000 0.987 60 D CA 1.849 55.855 54.000 0.010 0.000 0.829 60 D CB -0.154 40.650 40.800 0.007 0.000 0.961 60 D HN 0.506 nan 8.370 nan 0.000 0.460 61 I N 0.541 121.102 120.570 -0.015 0.000 2.226 61 I HA -0.275 3.895 4.170 0.000 0.000 0.245 61 I C 2.570 178.657 176.117 -0.050 0.000 1.100 61 I CA 1.357 62.623 61.300 -0.057 0.000 1.374 61 I CB -0.391 37.539 38.000 -0.117 0.000 1.057 61 I HN 0.086 nan 8.210 nan 0.000 0.413 62 S N 0.483 116.163 115.700 -0.034 0.000 2.368 62 S HA -0.214 4.257 4.470 0.000 0.000 0.225 62 S C 1.819 176.413 174.600 -0.010 0.000 1.030 62 S CA 1.254 59.440 58.200 -0.023 0.000 0.999 62 S CB -0.565 62.636 63.200 0.001 0.000 0.844 62 S HN 0.480 nan 8.310 nan 0.000 0.459 63 E N 1.364 121.563 120.200 -0.002 0.000 2.106 63 E HA -0.109 4.242 4.350 0.000 0.000 0.192 63 E C 2.119 178.717 176.600 -0.003 0.000 0.984 63 E CA 1.242 57.642 56.400 0.000 0.000 0.806 63 E CB -0.117 29.584 29.700 0.003 0.000 0.750 63 E HN 0.680 nan 8.360 nan 0.000 0.458 64 K N 0.338 120.733 120.400 -0.008 0.000 2.031 64 K HA -0.093 4.227 4.320 0.000 0.000 0.205 64 K C 2.106 178.704 176.600 -0.003 0.000 1.049 64 K CA 1.821 58.104 56.287 -0.007 0.000 0.939 64 K CB 0.041 32.532 32.500 -0.015 0.000 0.717 64 K HN 0.167 nan 8.250 nan 0.000 0.438 65 T N -4.112 110.436 114.554 -0.011 0.000 3.022 65 T HA 0.251 4.601 4.350 0.000 0.000 0.250 65 T C 1.360 176.058 174.700 -0.003 0.000 1.060 65 T CA 0.423 62.520 62.100 -0.005 0.000 1.013 65 T CB 0.485 69.342 68.868 -0.018 0.000 0.982 65 T HN 0.401 nan 8.240 nan 0.000 0.508 66 G N 1.606 110.402 108.800 -0.006 0.000 2.184 66 G HA2 -0.129 3.831 3.960 0.000 0.000 0.264 66 G HA3 -0.129 3.831 3.960 0.000 0.000 0.264 66 G C 0.380 175.274 174.900 -0.011 0.000 0.975 66 G CA 0.038 45.136 45.100 -0.004 0.000 0.642 66 G HN 1.284 nan 8.290 nan 0.000 0.536 67 A N 0.557 123.361 122.820 -0.026 0.000 2.477 67 A HA 0.658 4.978 4.320 0.000 0.000 0.246 67 A C 1.099 178.658 177.584 -0.041 0.000 1.078 67 A CA 0.997 53.010 52.037 -0.040 0.000 0.770 67 A CB 0.265 19.223 19.000 -0.070 0.000 1.011 67 A HN 1.980 nan 8.150 nan 0.000 0.494 68 S N 2.052 117.735 115.700 -0.028 0.000 2.608 68 S HA 0.183 4.654 4.470 0.000 0.000 0.261 68 S C 1.168 175.753 174.600 -0.026 0.000 1.314 68 S CA 0.323 58.515 58.200 -0.012 0.000 0.992 68 S CB 0.455 63.655 63.200 0.001 0.000 0.935 68 S HN 0.663 nan 8.310 nan 0.000 0.564 69 T N 1.675 116.244 114.554 0.025 0.000 2.720 69 T HA -0.113 4.237 4.350 0.000 0.000 0.268 69 T C 2.135 176.863 174.700 0.047 0.000 1.037 69 T CA 1.741 63.890 62.100 0.082 0.000 1.144 69 T CB -0.969 68.001 68.868 0.170 0.000 0.864 69 T HN 0.810 nan 8.240 nan 0.000 0.444 70 A N 1.077 123.917 122.820 0.033 0.000 1.902 70 A HA -0.130 4.191 4.320 0.000 0.000 0.217 70 A C 2.571 180.155 177.584 -0.000 0.000 1.181 70 A CA 2.126 54.178 52.037 0.025 0.000 0.623 70 A CB -1.206 17.806 19.000 0.021 0.000 0.818 70 A HN 0.472 nan 8.150 nan 0.000 0.443 71 T N 0.278 114.820 114.554 -0.020 0.000 2.746 71 T HA -0.078 4.272 4.350 0.000 0.000 0.267 71 T C 1.788 176.443 174.700 -0.075 0.000 1.039 71 T CA 1.540 63.619 62.100 -0.034 0.000 1.142 71 T CB -0.402 68.446 68.868 -0.034 0.000 0.866 71 T HN 0.426 nan 8.240 nan 0.000 0.444 72 I N 0.864 121.343 120.570 -0.152 0.000 2.226 72 I HA -0.163 4.007 4.170 0.000 0.000 0.245 72 I C 2.769 178.764 176.117 -0.203 0.000 1.100 72 I CA 0.912 62.034 61.300 -0.297 0.000 1.374 72 I CB -0.379 37.203 38.000 -0.696 0.000 1.057 72 I HN 0.225 nan 8.210 nan 0.000 0.413 73 S N 0.645 116.301 115.700 -0.073 0.000 2.356 73 S HA -0.224 4.247 4.470 0.000 0.000 0.223 73 S C 2.278 176.898 174.600 0.032 0.000 1.032 73 S CA 1.380 59.614 58.200 0.056 0.000 1.005 73 S CB -0.230 63.034 63.200 0.107 0.000 0.867 73 S HN 0.286 nan 8.310 nan 0.000 0.449 74 R N 0.177 120.685 120.500 0.013 0.000 2.080 74 R HA -0.097 4.243 4.340 0.000 0.000 0.236 74 R C 2.200 178.513 176.300 0.023 0.000 1.137 74 R CA 2.030 58.141 56.100 0.018 0.000 0.943 74 R CB -0.729 29.579 30.300 0.014 0.000 0.846 74 R HN 0.401 nan 8.270 nan 0.000 0.431 75 V N 1.757 121.671 119.914 0.001 0.000 2.332 75 V HA -0.304 3.816 4.120 0.000 0.000 0.248 75 V C 2.306 178.399 176.094 -0.001 0.000 1.055 75 V CA 2.158 64.458 62.300 0.001 0.000 1.038 75 V CB -0.878 30.913 31.823 -0.054 0.000 0.651 75 V HN 0.535 nan 8.190 nan 0.000 0.450 76 N N 0.253 118.946 118.700 -0.011 0.000 2.104 76 N HA -0.252 4.488 4.740 0.000 0.000 0.190 76 N C 2.198 177.742 175.510 0.057 0.000 1.024 76 N CA 1.607 54.670 53.050 0.021 0.000 0.853 76 N CB -0.108 38.419 38.487 0.067 0.000 1.008 76 N HN 0.424 nan 8.380 nan 0.000 0.424 77 R N 0.556 121.094 120.500 0.064 0.000 2.092 77 R HA -0.018 4.322 4.340 0.000 0.000 0.231 77 R C 2.006 178.374 176.300 0.113 0.000 1.119 77 R CA 1.192 57.340 56.100 0.079 0.000 0.970 77 R CB -0.158 30.177 30.300 0.058 0.000 0.864 77 R HN 0.141 nan 8.270 nan 0.000 0.440 78 S N 1.138 116.904 115.700 0.110 0.000 2.355 78 S HA -0.112 4.358 4.470 0.000 0.000 0.222 78 S C 1.747 176.462 174.600 0.190 0.000 1.031 78 S CA 0.878 59.174 58.200 0.160 0.000 0.993 78 S CB -0.227 63.068 63.200 0.159 0.000 0.859 78 S HN 0.191 nan 8.310 nan 0.000 0.453 79 L N 2.659 123.963 121.223 0.134 0.000 2.046 79 L HA -0.056 4.284 4.340 0.000 0.000 0.208 79 L C 1.721 178.649 176.870 0.098 0.000 1.077 79 L CA 1.658 56.562 54.840 0.106 0.000 0.747 79 L CB -1.116 40.955 42.059 0.020 0.000 0.896 79 L HN 0.201 nan 8.230 nan 0.000 0.432 80 N N -1.968 116.791 118.700 0.097 0.000 2.244 80 N HA -0.222 4.518 4.740 0.000 0.000 0.183 80 N C 1.787 177.358 175.510 0.102 0.000 1.016 80 N CA 1.236 54.337 53.050 0.085 0.000 0.866 80 N CB -0.430 38.107 38.487 0.084 0.000 0.980 80 N HN 0.482 nan 8.380 nan 0.000 0.430 81 Y N 0.268 120.591 120.300 0.039 0.000 2.153 81 Y HA 0.141 4.691 4.550 0.000 0.000 0.289 81 Y C 0.826 176.747 175.900 0.035 0.000 1.127 81 Y CA 1.143 59.263 58.100 0.034 0.000 1.131 81 Y CB 0.017 38.497 38.460 0.034 0.000 0.995 81 Y HN -0.030 nan 8.280 nan 0.000 0.505 82 G N 0.239 109.076 108.800 0.062 0.000 2.734 82 G HA2 0.242 4.202 3.960 0.000 0.000 0.293 82 G HA3 0.242 4.202 3.960 0.000 0.000 0.293 82 G C -1.621 173.325 174.900 0.077 0.000 1.422 82 G CA -0.449 44.631 45.100 -0.033 0.000 1.177 82 G HN 0.313 nan 8.290 nan 0.000 0.565 83 N N 1.037 119.767 118.700 0.051 0.000 2.451 83 N HA 0.108 4.848 4.740 0.000 0.000 0.271 83 N C -0.093 175.442 175.510 0.042 0.000 1.410 83 N CA -0.455 52.661 53.050 0.110 0.000 0.884 83 N CB 0.982 39.547 38.487 0.131 0.000 1.332 83 N HN 0.283 nan 8.380 nan 0.000 0.498 84 D N 0.693 121.089 120.400 -0.005 0.000 2.178 84 D HA -0.034 4.606 4.640 0.000 0.000 0.201 84 D C 1.908 178.167 176.300 -0.068 0.000 0.980 84 D CA 1.674 55.655 54.000 -0.031 0.000 0.842 84 D CB -0.305 40.472 40.800 -0.037 0.000 0.948 84 D HN 0.536 nan 8.370 nan 0.000 0.472 85 G N -0.400 108.333 108.800 -0.113 0.000 2.414 85 G HA2 -0.269 3.692 3.960 0.000 0.000 0.215 85 G HA3 -0.269 3.692 3.960 0.000 0.000 0.215 85 G C 1.340 176.079 174.900 -0.268 0.000 1.188 85 G CA 0.397 45.373 45.100 -0.207 0.000 0.783 85 G HN 0.217 nan 8.290 nan 0.000 0.537 86 Y N 1.418 121.546 120.300 -0.287 0.000 2.128 86 Y HA 0.016 4.566 4.550 0.000 0.000 0.284 86 Y C 2.107 177.536 175.900 -0.786 0.000 1.154 86 Y CA 0.699 58.398 58.100 -0.667 0.000 1.149 86 Y CB -0.376 37.749 38.460 -0.557 0.000 0.976 86 Y HN 0.254 nan 8.280 nan 0.000 0.505 90 F N 2.838 122.860 119.950 0.120 0.000 2.134 90 F HA 0.057 4.585 4.527 0.000 0.000 0.299 90 F C 2.766 178.597 175.800 0.052 0.000 1.097 90 F CA 2.011 60.061 58.000 0.083 0.000 1.264 90 F CB -1.338 37.687 39.000 0.041 0.000 1.001 90 F HN 0.252 nan 8.300 nan 0.000 0.479 91 S N -0.220 115.609 115.700 0.216 0.000 2.359 91 S HA -0.133 4.337 4.470 0.000 0.000 0.224 91 S C 1.276 175.935 174.600 0.098 0.000 1.035 91 S CA 0.831 59.105 58.200 0.123 0.000 1.018 91 S CB -0.297 62.950 63.200 0.079 0.000 0.876 91 S HN 0.208 nan 8.310 nan 0.000 0.448 95 E N 0.849 121.077 120.200 0.046 0.000 2.051 95 E HA -0.176 4.174 4.350 0.000 0.000 0.192 95 E C 1.110 177.728 176.600 0.031 0.000 0.991 95 E CA 1.439 57.860 56.400 0.034 0.000 0.799 95 E CB 0.025 29.744 29.700 0.032 0.000 0.748 95 E HN 0.021 nan 8.360 nan 0.000 0.449 96 K N 0.852 121.273 120.400 0.036 0.000 2.283 96 K HA -0.128 4.192 4.320 0.000 0.000 0.202 96 K C 1.806 178.424 176.600 0.030 0.000 1.048 96 K CA 0.765 57.071 56.287 0.031 0.000 0.948 96 K CB 0.091 32.612 32.500 0.034 0.000 0.742 96 K HN 0.078 nan 8.250 nan 0.000 0.458 97 E N 0.295 120.515 120.200 0.033 0.000 2.208 97 E HA -0.085 4.266 4.350 0.000 0.000 0.193 97 E C 0.250 176.863 176.600 0.021 0.000 0.988 97 E CA 0.784 57.201 56.400 0.028 0.000 0.828 97 E CB 0.126 29.843 29.700 0.029 0.000 0.763 97 E HN 0.379 nan 8.360 nan 0.000 0.478 98 T N 0.000 114.566 114.554 0.019 0.000 3.816 98 T HA 0.000 4.350 4.350 0.000 0.000 0.228 98 T CA 0.000 62.109 62.100 0.015 0.000 1.349 98 T CB 0.000 68.876 68.868 0.014 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658