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 3dh2_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG SNDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.627 177.584 0.072 0.000 1.274 4 A CA 0.000 52.070 52.037 0.054 0.000 0.836 4 A CB 0.000 19.025 19.000 0.042 0.000 0.831 5 L N 2.119 123.397 121.223 0.092 0.000 2.356 5 L HA 0.815 5.154 4.340 -0.000 0.000 0.277 5 L C 0.693 177.639 176.870 0.127 0.000 0.996 5 L CA 0.201 55.117 54.840 0.128 0.000 0.822 5 L CB 1.707 43.873 42.059 0.178 0.000 1.256 5 L HN 1.080 nan 8.230 nan 0.000 0.413 6 A N 2.862 125.761 122.820 0.132 0.000 2.425 6 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 6 A C -0.638 177.033 177.584 0.144 0.000 1.077 6 A CA 0.017 52.127 52.037 0.121 0.000 0.781 6 A CB 0.005 19.074 19.000 0.115 0.000 1.020 6 A HN 0.756 nan 8.150 nan 0.000 0.494 7 D N -1.144 119.326 120.400 0.115 0.000 2.619 7 D HA 0.543 5.183 4.640 -0.000 0.000 0.241 7 D C -1.225 175.131 176.300 0.093 0.000 1.087 7 D CA -0.107 53.956 54.000 0.105 0.000 0.851 7 D CB 2.166 43.012 40.800 0.075 0.000 1.474 7 D HN 0.390 nan 8.370 nan 0.000 0.478 8 V N 1.720 121.685 119.914 0.086 0.000 2.841 8 V HA 0.393 4.513 4.120 -0.000 0.000 0.310 8 V C -0.860 175.242 176.094 0.012 0.000 1.090 8 V CA -0.588 61.745 62.300 0.055 0.000 0.930 8 V CB 1.600 33.471 31.823 0.080 0.000 1.014 8 V HN 0.809 nan 8.190 nan 0.000 0.425 9 c N 5.940 124.535 118.600 -0.008 0.000 2.637 9 c HA 0.293 4.863 4.570 -0.000 0.000 0.418 9 c C 2.008 176.063 174.090 -0.057 0.000 1.319 9 c CA -0.320 55.993 56.329 -0.026 0.000 1.949 9 c CB 0.488 42.984 42.510 -0.023 0.000 2.639 9 c HN 1.030 nan 8.230 nan 0.000 0.594 10 R N 1.808 122.273 120.500 -0.058 0.000 2.117 10 R HA -0.139 4.200 4.340 -0.000 0.000 0.243 10 R C 2.177 178.419 176.300 -0.097 0.000 1.143 10 R CA 2.565 58.614 56.100 -0.083 0.000 0.968 10 R CB -0.939 29.323 30.300 -0.064 0.000 0.863 10 R HN 0.967 nan 8.270 nan 0.000 0.444 11 T N -1.398 113.113 114.554 -0.071 0.000 3.007 11 T HA 0.001 4.350 4.350 -0.000 0.000 0.270 11 T C 1.458 176.110 174.700 -0.078 0.000 1.107 11 T CA 0.743 62.803 62.100 -0.067 0.000 1.118 11 T CB 0.016 68.857 68.868 -0.046 0.000 0.889 11 T HN 0.079 nan 8.240 nan 0.000 0.506 12 K N 0.566 120.913 120.400 -0.088 0.000 2.404 12 K HA 0.348 4.668 4.320 -0.000 0.000 0.194 12 K C 0.439 176.945 176.600 -0.157 0.000 1.023 12 K CA -0.091 56.141 56.287 -0.091 0.000 1.094 12 K CB 0.060 32.524 32.500 -0.059 0.000 0.841 12 K HN 0.458 nan 8.250 nan 0.000 0.523 13 L N 2.565 123.652 121.223 -0.226 0.000 2.371 13 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 13 L C -2.122 174.557 176.870 -0.317 0.000 1.124 13 L CA -2.029 52.567 54.840 -0.406 0.000 0.816 13 L CB 0.426 42.192 42.059 -0.487 0.000 1.129 13 L HN -0.188 nan 8.230 nan 0.000 0.448 14 P HA -0.051 nan 4.420 nan 0.000 0.266 14 P C 0.484 177.682 177.300 -0.171 0.000 1.193 14 P CA -0.009 62.973 63.100 -0.197 0.000 0.770 14 P CB 0.575 32.184 31.700 -0.152 0.000 0.836 15 S N 1.151 116.795 115.700 -0.092 0.000 2.469 15 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 15 S C 1.449 176.020 174.600 -0.049 0.000 0.998 15 S CA 1.145 59.305 58.200 -0.068 0.000 0.957 15 S CB -0.643 62.533 63.200 -0.039 0.000 0.764 15 S HN 0.353 nan 8.310 nan 0.000 0.514 16 Q N 1.655 121.434 119.800 -0.035 0.000 2.096 16 Q HA 0.346 4.686 4.340 -0.000 0.000 0.197 16 Q C 2.543 178.549 176.000 0.009 0.000 0.964 16 Q CA 1.445 57.256 55.803 0.014 0.000 0.838 16 Q CB -0.857 27.916 28.738 0.058 0.000 0.906 16 Q HN 0.698 nan 8.270 nan 0.000 0.444 17 A N 0.760 123.531 122.820 -0.081 0.000 1.902 17 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 17 A C 1.987 179.518 177.584 -0.090 0.000 1.181 17 A CA 1.625 53.585 52.037 -0.128 0.000 0.623 17 A CB -0.486 18.183 19.000 -0.553 0.000 0.818 17 A HN 0.404 nan 8.150 nan 0.000 0.443 18 Q N -0.440 119.293 119.800 -0.113 0.000 2.079 18 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 18 Q C 1.458 177.439 176.000 -0.032 0.000 0.974 18 Q CA 1.254 57.011 55.803 -0.076 0.000 0.840 18 Q CB -0.288 28.399 28.738 -0.084 0.000 0.898 18 Q HN 0.589 nan 8.270 nan 0.000 0.430 19 D N 0.326 120.719 120.400 -0.012 0.000 2.133 19 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 19 D C 1.850 178.174 176.300 0.039 0.000 0.997 19 D CA 1.608 55.617 54.000 0.014 0.000 0.840 19 D CB -0.289 40.531 40.800 0.033 0.000 0.947 19 D HN 0.202 nan 8.370 nan 0.000 0.452 20 T N 1.190 115.781 114.554 0.062 0.000 2.777 20 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 20 T C 2.232 176.954 174.700 0.037 0.000 1.040 20 T CA 0.504 62.666 62.100 0.102 0.000 1.141 20 T CB -0.205 68.754 68.868 0.153 0.000 0.868 20 T HN 0.136 nan 8.240 nan 0.000 0.444 21 L N 0.813 122.037 121.223 0.001 0.000 2.131 21 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 21 L C 3.016 179.864 176.870 -0.037 0.000 1.092 21 L CA 1.052 55.869 54.840 -0.037 0.000 0.759 21 L CB -0.702 41.335 42.059 -0.037 0.000 0.903 21 L HN 0.225 nan 8.230 nan 0.000 0.435 22 A N 0.126 122.933 122.820 -0.021 0.000 1.969 22 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 22 A C 2.264 179.833 177.584 -0.026 0.000 1.169 22 A CA 1.251 53.273 52.037 -0.024 0.000 0.635 22 A CB -0.461 18.527 19.000 -0.020 0.000 0.810 22 A HN 0.364 nan 8.150 nan 0.000 0.445 23 L N -0.892 120.331 121.223 -0.000 0.000 2.095 23 L HA -0.056 4.284 4.340 -0.000 0.000 0.204 23 L C 2.394 179.271 176.870 0.011 0.000 1.080 23 L CA 0.715 55.547 54.840 -0.013 0.000 0.759 23 L CB -0.446 41.661 42.059 0.080 0.000 0.914 23 L HN 0.336 nan 8.230 nan 0.000 0.439 24 I N 0.446 121.035 120.570 0.032 0.000 2.118 24 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 24 I C 2.750 178.836 176.117 -0.052 0.000 1.070 24 I CA 1.530 62.776 61.300 -0.090 0.000 1.327 24 I CB -0.452 37.334 38.000 -0.357 0.000 1.034 24 I HN 0.210 nan 8.210 nan 0.000 0.405 25 A N 0.955 123.742 122.820 -0.055 0.000 2.076 25 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 25 A C 1.985 179.546 177.584 -0.038 0.000 1.160 25 A CA 1.739 53.751 52.037 -0.042 0.000 0.653 25 A CB -0.505 18.472 19.000 -0.038 0.000 0.801 25 A HN 0.608 nan 8.150 nan 0.000 0.455 26 K N -1.461 118.908 120.400 -0.052 0.000 2.440 26 K HA 0.182 4.502 4.320 -0.000 0.000 0.206 26 K C 0.115 176.663 176.600 -0.087 0.000 1.025 26 K CA 0.121 56.370 56.287 -0.064 0.000 1.135 26 K CB -0.341 32.115 32.500 -0.073 0.000 0.856 26 K HN 0.122 nan 8.250 nan 0.000 0.502 27 N N 1.476 120.141 118.700 -0.058 0.000 2.707 27 N HA -0.230 4.510 4.740 -0.000 0.000 0.253 27 N C 0.289 175.590 175.510 -0.350 0.000 0.998 27 N CA 1.354 54.383 53.050 -0.035 0.000 0.751 27 N CB -1.137 37.374 38.487 0.041 0.000 0.920 27 N HN 0.847 nan 8.380 nan 0.000 0.539 28 G N -1.400 106.976 108.800 -0.707 0.000 2.568 28 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 28 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 28 G C -2.507 172.144 174.900 -0.414 0.000 1.321 28 G CA -0.434 44.062 45.100 -1.006 0.000 0.893 28 G HN 0.391 nan 8.290 nan 0.000 0.569 29 P HA 0.398 nan 4.420 nan 0.000 0.267 29 P C -0.571 176.531 177.300 -0.329 0.000 1.200 29 P CA 0.273 63.199 63.100 -0.290 0.000 0.772 29 P CB 0.081 31.713 31.700 -0.115 0.000 0.855 30 Y N 2.407 122.762 120.300 0.092 0.000 2.352 30 Y HA 0.296 4.845 4.550 -0.000 0.000 0.326 30 Y C -0.940 175.010 175.900 0.083 0.000 1.166 30 Y CA -1.980 56.201 58.100 0.136 0.000 1.182 30 Y CB 0.309 38.907 38.460 0.229 0.000 1.216 30 Y HN 0.385 nan 8.280 nan 0.000 0.474 31 P HA 0.034 nan 4.420 nan 0.000 0.249 31 P C -1.314 175.771 177.300 -0.359 0.000 1.241 31 P CA 0.809 63.875 63.100 -0.057 0.000 0.781 31 P CB 0.079 31.734 31.700 -0.075 0.000 1.088 32 Y N -1.582 118.816 120.300 0.165 0.000 2.513 32 Y HA 0.219 4.769 4.550 -0.000 0.000 0.340 32 Y C 1.306 177.272 175.900 0.110 0.000 1.055 32 Y CA -1.056 57.113 58.100 0.115 0.000 1.020 32 Y CB 0.932 39.450 38.460 0.097 0.000 1.301 32 Y HN -0.373 nan 8.280 nan 0.000 0.453 33 N N 1.123 119.959 118.700 0.226 0.000 2.289 33 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 33 N C 1.253 176.837 175.510 0.122 0.000 1.016 33 N CA 1.562 54.703 53.050 0.151 0.000 0.872 33 N CB 0.150 38.702 38.487 0.108 0.000 0.973 33 N HN 0.646 nan 8.380 nan 0.000 0.433 34 R N -0.124 120.460 120.500 0.139 0.000 2.316 34 R HA 0.017 4.357 4.340 -0.000 0.000 0.202 34 R C -0.506 175.773 176.300 -0.034 0.000 1.029 34 R CA 0.258 56.389 56.100 0.052 0.000 1.018 34 R CB -0.083 30.241 30.300 0.041 0.000 0.888 34 R HN 0.313 nan 8.270 nan 0.000 0.471 35 D N -0.178 120.213 120.400 -0.015 0.000 2.390 35 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 35 D C 1.119 177.100 176.300 -0.532 0.000 1.144 35 D CA 0.938 54.781 54.000 -0.262 0.000 0.880 35 D CB 1.260 42.011 40.800 -0.081 0.000 1.182 35 D HN 0.300 nan 8.370 nan 0.000 0.451 36 G N 0.991 109.099 108.800 -1.153 0.000 2.176 36 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.253 36 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.253 36 G C 0.490 175.239 174.900 -0.252 0.000 0.979 36 G CA 0.316 44.903 45.100 -0.854 0.000 0.641 36 G HN 0.709 nan 8.290 nan 0.000 0.530 37 V N -0.865 118.936 119.914 -0.189 0.000 2.924 37 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 37 V C 1.344 177.446 176.094 0.013 0.000 1.073 37 V CA -0.639 61.646 62.300 -0.024 0.000 1.098 37 V CB 1.573 33.378 31.823 -0.030 0.000 1.000 37 V HN 0.697 nan 8.190 nan 0.000 0.484 38 V N 4.880 124.786 119.914 -0.013 0.000 2.509 38 V HA 0.016 4.136 4.120 -0.000 0.000 0.297 38 V C 0.145 176.187 176.094 -0.087 0.000 1.014 38 V CA 0.559 62.754 62.300 -0.174 0.000 1.127 38 V CB -0.405 31.319 31.823 -0.164 0.000 0.925 38 V HN 0.801 nan 8.190 nan 0.000 0.480 39 F N 4.634 124.457 119.950 -0.213 0.000 2.411 39 F HA 0.298 4.825 4.527 -0.000 0.000 0.350 39 F C 1.190 176.897 175.800 -0.155 0.000 1.114 39 F CA -0.193 57.681 58.000 -0.211 0.000 1.135 39 F CB 1.065 39.944 39.000 -0.201 0.000 1.120 39 F HN 0.647 nan 8.300 nan 0.000 0.495 40 E N 2.563 122.260 120.200 -0.838 0.000 2.371 40 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 40 E C 0.466 176.726 176.600 -0.567 0.000 1.012 40 E CA 0.376 56.453 56.400 -0.538 0.000 0.860 40 E CB -0.012 29.445 29.700 -0.404 0.000 0.811 40 E HN 0.750 nan 8.360 nan 0.000 0.502 41 N N 0.624 118.658 118.700 -1.110 0.000 2.735 41 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 41 N C 0.475 175.789 175.510 -0.326 0.000 1.083 41 N CA 0.510 53.224 53.050 -0.560 0.000 0.703 41 N CB -0.742 37.625 38.487 -0.200 0.000 1.005 41 N HN 0.021 nan 8.380 nan 0.000 0.550 42 R N 0.241 120.509 120.500 -0.385 0.000 2.127 42 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 42 R C 1.145 177.366 176.300 -0.131 0.000 1.134 42 R CA 1.996 57.961 56.100 -0.225 0.000 0.975 42 R CB -0.031 30.132 30.300 -0.228 0.000 0.865 42 R HN 0.518 nan 8.270 nan 0.000 0.447 43 E N -0.269 119.870 120.200 -0.102 0.000 2.489 43 E HA 0.033 4.383 4.350 -0.000 0.000 0.193 43 E C 0.010 176.596 176.600 -0.024 0.000 1.057 43 E CA 0.658 57.035 56.400 -0.037 0.000 0.866 43 E CB 0.325 30.030 29.700 0.009 0.000 0.916 43 E HN 0.291 nan 8.360 nan 0.000 0.500 44 S N 0.402 116.073 115.700 -0.048 0.000 3.491 44 S HA -0.350 4.120 4.470 -0.000 0.000 0.371 44 S C 0.828 175.412 174.600 -0.028 0.000 0.980 44 S CA 0.881 59.053 58.200 -0.048 0.000 1.204 44 S CB -1.702 61.474 63.200 -0.040 0.000 0.915 44 S HN 0.446 nan 8.310 nan 0.000 0.482 45 R N -0.373 120.130 120.500 0.005 0.000 2.276 45 R HA 0.297 4.637 4.340 -0.000 0.000 0.203 45 R C 0.727 176.969 176.300 -0.096 0.000 1.017 45 R CA 0.741 56.868 56.100 0.044 0.000 1.010 45 R CB -0.069 30.375 30.300 0.240 0.000 0.900 45 R HN 0.548 nan 8.270 nan 0.000 0.469 46 L N 1.338 122.396 121.223 -0.274 0.000 2.342 46 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 46 L C -2.320 174.436 176.870 -0.189 0.000 1.008 46 L CA -2.808 51.751 54.840 -0.468 0.000 0.818 46 L CB 1.746 43.155 42.059 -1.083 0.000 1.296 46 L HN -0.307 nan 8.230 nan 0.000 0.427 47 P HA -0.144 nan 4.420 nan 0.000 0.261 47 P C -0.894 176.440 177.300 0.056 0.000 1.158 47 P CA 0.234 63.357 63.100 0.038 0.000 0.758 47 P CB 0.233 31.995 31.700 0.103 0.000 0.763 48 K N 4.514 124.912 120.400 -0.003 0.000 2.349 48 K HA 0.158 4.478 4.320 -0.000 0.000 0.289 48 K C -0.057 176.494 176.600 -0.081 0.000 1.064 48 K CA 0.303 56.581 56.287 -0.015 0.000 0.947 48 K CB 0.177 32.661 32.500 -0.028 0.000 1.007 48 K HN 0.168 nan 8.250 nan 0.000 0.478 49 K N 2.586 122.920 120.400 -0.110 0.000 2.409 49 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 49 K C 0.088 176.592 176.600 -0.159 0.000 1.036 49 K CA -0.862 55.241 56.287 -0.307 0.000 0.871 49 K CB 1.589 33.555 32.500 -0.890 0.000 1.374 49 K HN 0.790 nan 8.250 nan 0.000 0.459 50 G N 0.587 109.305 108.800 -0.136 0.000 2.684 50 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.255 50 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.255 50 G C -0.032 174.862 174.900 -0.010 0.000 1.219 50 G CA -0.304 44.770 45.100 -0.044 0.000 0.901 50 G HN 0.480 nan 8.290 nan 0.000 0.548 51 N N -0.230 118.464 118.700 -0.010 0.000 2.411 51 N HA 0.348 5.088 4.740 -0.000 0.000 0.261 51 N C 1.225 176.731 175.510 -0.006 0.000 1.248 51 N CA 1.711 54.752 53.050 -0.015 0.000 0.885 51 N CB 0.673 39.149 38.487 -0.018 0.000 1.062 51 N HN 1.076 nan 8.380 nan 0.000 0.471 52 G N 1.344 110.122 108.800 -0.037 0.000 2.148 52 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 52 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 52 G C 0.676 175.528 174.900 -0.080 0.000 0.981 52 G CA 0.511 45.562 45.100 -0.081 0.000 0.670 52 G HN 0.690 nan 8.290 nan 0.000 0.528 53 Y N -0.020 120.156 120.300 -0.207 0.000 2.181 53 Y HA 0.218 4.767 4.550 -0.000 0.000 0.288 53 Y C 1.360 177.071 175.900 -0.315 0.000 1.146 53 Y CA 1.662 59.571 58.100 -0.318 0.000 1.164 53 Y CB 0.022 38.157 38.460 -0.541 0.000 0.982 53 Y HN 0.389 nan 8.280 nan 0.000 0.515 54 Y N 0.483 120.797 120.300 0.023 0.000 2.361 54 Y HA 0.375 4.925 4.550 -0.000 0.000 0.332 54 Y C -0.192 175.558 175.900 -0.251 0.000 1.101 54 Y CA -0.863 57.258 58.100 0.035 0.000 1.137 54 Y CB 0.852 39.427 38.460 0.192 0.000 1.207 54 Y HN -0.052 nan 8.280 nan 0.000 0.463 55 H N 1.255 120.502 119.070 0.296 0.000 2.768 55 H HA 0.287 4.843 4.556 -0.000 0.000 0.371 55 H C -1.146 174.234 175.328 0.086 0.000 1.151 55 H CA -1.074 55.048 56.048 0.123 0.000 1.165 55 H CB 2.427 32.223 29.762 0.055 0.000 1.722 55 H HN 0.695 nan 8.280 nan 0.000 0.543 56 E N 1.430 121.605 120.200 -0.042 0.000 2.207 56 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 56 E C -1.485 174.865 176.600 -0.415 0.000 0.927 56 E CA -0.660 55.724 56.400 -0.025 0.000 0.799 56 E CB 1.668 31.440 29.700 0.119 0.000 1.172 56 E HN 0.247 nan 8.360 nan 0.000 0.404 57 F N 0.438 120.444 119.950 0.094 0.000 2.581 57 F HA 0.348 4.874 4.527 -0.000 0.000 0.311 57 F C -0.228 175.619 175.800 0.079 0.000 1.113 57 F CA -0.988 57.032 58.000 0.033 0.000 0.935 57 F CB 2.599 41.599 39.000 -0.000 0.000 1.232 57 F HN 0.343 nan 8.300 nan 0.000 0.445 58 T N 2.655 117.340 114.554 0.219 0.000 2.916 58 T HA 0.370 4.719 4.350 -0.000 0.000 0.303 58 T C -0.207 174.623 174.700 0.218 0.000 1.025 58 T CA -0.269 61.913 62.100 0.136 0.000 1.142 58 T CB 0.785 69.673 68.868 0.033 0.000 0.947 58 T HN 0.273 nan 8.240 nan 0.000 0.544 59 V N 4.244 124.269 119.914 0.185 0.000 2.384 59 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 59 V C 0.396 176.594 176.094 0.173 0.000 1.020 59 V CA -0.877 61.558 62.300 0.226 0.000 0.850 59 V CB 1.707 33.749 31.823 0.367 0.000 0.987 59 V HN 0.726 nan 8.190 nan 0.000 0.436 60 V N 4.633 124.651 119.914 0.175 0.000 2.673 60 V HA 0.067 4.187 4.120 -0.000 0.000 0.303 60 V C 0.896 177.063 176.094 0.121 0.000 1.046 60 V CA 0.143 62.533 62.300 0.151 0.000 1.126 60 V CB 1.216 33.130 31.823 0.151 0.000 0.934 60 V HN 1.014 nan 8.190 nan 0.000 0.487 61 T N 7.927 122.536 114.554 0.093 0.000 2.901 61 T HA 0.227 4.577 4.350 -0.000 0.000 0.301 61 T C -2.372 172.368 174.700 0.067 0.000 1.012 61 T CA -0.753 61.391 62.100 0.073 0.000 1.135 61 T CB 0.707 69.602 68.868 0.045 0.000 0.936 61 T HN 0.511 nan 8.240 nan 0.000 0.539 62 P HA 0.370 nan 4.420 nan 0.000 0.276 62 P C 1.089 178.412 177.300 0.038 0.000 1.230 62 P CA 0.446 63.573 63.100 0.046 0.000 0.776 62 P CB 0.742 32.466 31.700 0.039 0.000 0.888 63 G N 1.803 110.624 108.800 0.034 0.000 4.391 63 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.210 63 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.210 63 G C 0.608 175.528 174.900 0.033 0.000 1.547 63 G CA 0.207 45.325 45.100 0.029 0.000 1.103 63 G HN 0.745 nan 8.290 nan 0.000 0.637 64 S N 0.658 116.380 115.700 0.038 0.000 2.584 64 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 64 S C 0.856 175.493 174.600 0.062 0.000 1.346 64 S CA 0.768 58.994 58.200 0.044 0.000 1.018 64 S CB 0.858 64.082 63.200 0.041 0.000 0.899 64 S HN 0.507 nan 8.310 nan 0.000 0.542 65 N N 1.394 120.135 118.700 0.069 0.000 2.238 65 N HA 0.207 4.947 4.740 -0.000 0.000 0.222 65 N C -0.706 174.902 175.510 0.165 0.000 1.133 65 N CA -0.201 52.911 53.050 0.102 0.000 0.854 65 N CB 0.307 38.840 38.487 0.076 0.000 1.041 65 N HN 0.500 nan 8.380 nan 0.000 0.510 66 D N 0.062 120.541 120.400 0.131 0.000 2.384 66 D HA 0.130 4.770 4.640 -0.000 0.000 0.244 66 D C 1.252 177.629 176.300 0.128 0.000 1.251 66 D CA 0.053 54.139 54.000 0.144 0.000 0.961 66 D CB 0.920 41.758 40.800 0.063 0.000 1.116 66 D HN 0.089 nan 8.370 nan 0.000 0.484 67 R N 0.502 120.995 120.500 -0.012 0.000 2.066 67 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 67 R C 1.423 177.663 176.300 -0.100 0.000 1.131 67 R CA 0.933 56.910 56.100 -0.205 0.000 0.955 67 R CB -0.467 29.571 30.300 -0.438 0.000 0.851 67 R HN 0.692 nan 8.270 nan 0.000 0.432 68 G N -0.254 108.491 108.800 -0.093 0.000 2.539 68 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 68 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 68 G C 0.563 175.372 174.900 -0.151 0.000 1.233 68 G CA 0.468 45.510 45.100 -0.097 0.000 0.936 68 G HN 0.392 nan 8.290 nan 0.000 0.571 69 T N -1.939 112.526 114.554 -0.149 0.000 3.044 69 T HA 0.440 4.790 4.350 -0.000 0.000 0.260 69 T C 0.918 175.476 174.700 -0.236 0.000 1.019 69 T CA 0.604 62.588 62.100 -0.193 0.000 0.921 69 T CB 0.196 68.951 68.868 -0.188 0.000 1.053 69 T HN 0.697 nan 8.240 nan 0.000 0.533 70 R N 1.483 121.879 120.500 -0.173 0.000 2.404 70 R HA 0.716 5.056 4.340 -0.000 0.000 0.291 70 R C -0.332 175.896 176.300 -0.121 0.000 1.025 70 R CA -0.712 55.268 56.100 -0.200 0.000 0.991 70 R CB 0.720 31.049 30.300 0.050 0.000 1.053 70 R HN 0.093 nan 8.270 nan 0.000 0.479 71 R N 1.207 121.608 120.500 -0.166 0.000 2.680 71 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 71 R C -1.440 174.972 176.300 0.185 0.000 1.026 71 R CA -0.962 55.130 56.100 -0.014 0.000 0.889 71 R CB 2.051 32.222 30.300 -0.214 0.000 1.241 71 R HN 0.312 nan 8.270 nan 0.000 0.463 72 V N 1.815 121.915 119.914 0.310 0.000 2.487 72 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 72 V C -0.260 176.065 176.094 0.386 0.000 1.028 72 V CA -0.837 61.689 62.300 0.377 0.000 0.860 72 V CB 2.285 34.309 31.823 0.335 0.000 0.991 72 V HN 0.417 nan 8.190 nan 0.000 0.427 73 V N 4.162 124.284 119.914 0.346 0.000 2.472 73 V HA 0.613 4.733 4.120 -0.000 0.000 0.290 73 V C 0.441 176.789 176.094 0.423 0.000 1.037 73 V CA -0.346 62.122 62.300 0.281 0.000 0.908 73 V CB 2.154 33.896 31.823 -0.135 0.000 0.985 73 V HN 1.026 nan 8.190 nan 0.000 0.454 74 T N 1.503 116.335 114.554 0.464 0.000 2.925 74 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 74 T C 0.132 175.097 174.700 0.442 0.000 1.021 74 T CA -0.338 61.991 62.100 0.382 0.000 1.042 74 T CB 1.837 70.884 68.868 0.298 0.000 1.037 74 T HN 0.894 nan 8.240 nan 0.000 0.481 75 G N -0.268 108.716 108.800 0.307 0.000 2.552 75 G HA2 0.535 4.494 3.960 -0.000 0.000 0.324 75 G HA3 0.535 4.494 3.960 -0.000 0.000 0.324 75 G C 0.977 175.619 174.900 -0.430 0.000 1.217 75 G CA -0.595 44.511 45.100 0.009 0.000 0.989 75 G HN 1.031 nan 8.290 nan 0.000 0.490 76 G N -1.450 106.529 108.800 -1.368 0.000 2.498 76 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 76 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 76 G C 0.644 175.138 174.900 -0.677 0.000 1.119 76 G CA 0.683 45.147 45.100 -1.059 0.000 0.766 76 G HN 0.461 nan 8.290 nan 0.000 0.552 77 Y N -0.401 119.798 120.300 -0.170 0.000 2.636 77 Y HA 0.400 4.950 4.550 -0.000 0.000 0.260 77 Y C 1.774 177.658 175.900 -0.027 0.000 1.177 77 Y CA -0.470 57.608 58.100 -0.038 0.000 1.209 77 Y CB 0.538 39.022 38.460 0.039 0.000 1.166 77 Y HN 0.195 nan 8.280 nan 0.000 0.531 78 G N 0.205 109.034 108.800 0.047 0.000 2.143 78 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.249 78 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.249 78 G C -0.121 174.799 174.900 0.034 0.000 0.981 78 G CA -0.138 44.983 45.100 0.035 0.000 0.665 78 G HN 0.362 nan 8.290 nan 0.000 0.528 79 E N 0.651 120.890 120.200 0.065 0.000 2.442 79 E HA 0.434 4.783 4.350 -0.000 0.000 0.262 79 E C 0.654 177.188 176.600 -0.110 0.000 1.004 79 E CA 0.667 57.041 56.400 -0.043 0.000 0.928 79 E CB 0.387 30.084 29.700 -0.004 0.000 0.937 79 E HN 0.624 nan 8.360 nan 0.000 0.446 80 Q N 1.662 121.303 119.800 -0.265 0.000 2.356 80 Q HA 0.462 4.802 4.340 -0.000 0.000 0.270 80 Q C -1.181 174.642 176.000 -0.296 0.000 1.058 80 Q CA -0.721 54.995 55.803 -0.145 0.000 0.802 80 Q CB 1.733 30.451 28.738 -0.034 0.000 1.303 80 Q HN 0.519 nan 8.270 nan 0.000 0.444 81 Y N 0.831 121.241 120.300 0.183 0.000 2.391 81 Y HA 0.336 4.886 4.550 -0.000 0.000 0.341 81 Y C -0.811 175.307 175.900 0.364 0.000 0.965 81 Y CA -0.821 57.417 58.100 0.230 0.000 1.067 81 Y CB 1.733 40.245 38.460 0.088 0.000 1.199 81 Y HN 0.618 nan 8.280 nan 0.000 0.450 82 W N 3.863 125.344 121.300 0.302 0.000 2.390 82 W HA 0.584 5.244 4.660 -0.000 0.000 0.312 82 W C -1.156 175.442 176.519 0.132 0.000 1.123 82 W CA -0.633 56.822 57.345 0.183 0.000 1.202 82 W CB 1.873 31.392 29.460 0.098 0.000 1.251 82 W HN 0.456 nan 8.180 nan 0.000 0.511 83 S N 7.859 123.178 115.700 -0.634 0.000 2.745 83 S HA 0.300 4.770 4.470 -0.000 0.000 0.283 83 S C -1.343 172.444 174.600 -1.354 0.000 1.170 83 S CA -1.446 56.156 58.200 -0.997 0.000 1.119 83 S CB 1.578 64.250 63.200 -0.879 0.000 1.035 83 S HN 0.461 nan 8.310 nan 0.000 0.483 84 P HA 0.045 nan 4.420 nan 0.000 0.225 84 P C -0.038 176.956 177.300 -0.510 0.000 1.156 84 P CA 0.780 63.318 63.100 -0.938 0.000 0.787 84 P CB -0.185 31.221 31.700 -0.491 0.000 0.802 85 D N -2.319 117.783 120.400 -0.497 0.000 3.035 85 D HA 0.095 4.735 4.640 -0.000 0.000 0.290 85 D C -0.045 176.076 176.300 -0.298 0.000 1.360 85 D CA -1.034 52.775 54.000 -0.319 0.000 0.862 85 D CB -1.448 39.198 40.800 -0.257 0.000 1.078 85 D HN 0.018 nan 8.370 nan 0.000 0.487 86 H N 0.818 119.559 119.070 -0.547 0.000 2.592 86 H HA -0.313 4.243 4.556 -0.000 0.000 0.323 86 H C -0.601 174.403 175.328 -0.541 0.000 1.117 86 H CA 0.713 56.372 56.048 -0.648 0.000 1.120 86 H CB -1.954 27.605 29.762 -0.337 0.000 1.561 86 H HN 0.395 nan 8.280 nan 0.000 0.409 87 Y N -3.553 116.462 120.300 -0.475 0.000 4.907 87 Y HA -0.360 4.190 4.550 -0.000 0.000 0.246 87 Y C 1.896 177.520 175.900 -0.460 0.000 0.968 87 Y CA 1.193 58.965 58.100 -0.547 0.000 1.961 87 Y CB -2.102 36.283 38.460 -0.125 0.000 1.487 87 Y HN 0.539 nan 8.280 nan 0.000 0.575 88 A N -0.177 122.456 122.820 -0.312 0.000 1.929 88 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 88 A C 1.421 178.857 177.584 -0.246 0.000 1.176 88 A CA 1.827 53.747 52.037 -0.194 0.000 0.628 88 A CB -0.191 18.723 19.000 -0.143 0.000 0.816 88 A HN 0.721 nan 8.150 nan 0.000 0.444 89 T N -4.316 109.980 114.554 -0.431 0.000 2.896 89 T HA 0.691 5.040 4.350 -0.000 0.000 0.297 89 T C -0.905 173.386 174.700 -0.681 0.000 1.108 89 T CA -0.704 61.176 62.100 -0.366 0.000 1.004 89 T CB 1.445 70.197 68.868 -0.193 0.000 1.159 89 T HN 0.062 nan 8.240 nan 0.000 0.499 90 F N 0.284 120.189 119.950 -0.075 0.000 2.551 90 F HA 0.593 5.120 4.527 -0.000 0.000 0.316 90 F C 0.153 175.996 175.800 0.072 0.000 1.089 90 F CA -0.892 57.086 58.000 -0.037 0.000 0.915 90 F CB 2.653 41.602 39.000 -0.085 0.000 1.186 90 F HN 0.524 nan 8.300 nan 0.000 0.456 91 Q N 1.417 121.436 119.800 0.364 0.000 2.340 91 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 91 Q C -0.970 175.275 176.000 0.408 0.000 1.031 91 Q CA -0.908 55.105 55.803 0.349 0.000 0.804 91 Q CB 2.689 31.624 28.738 0.329 0.000 1.286 91 Q HN 0.538 nan 8.270 nan 0.000 0.448 92 E N 2.615 123.011 120.200 0.328 0.000 2.366 92 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 92 E C -0.730 175.913 176.600 0.071 0.000 1.015 92 E CA -0.127 56.359 56.400 0.143 0.000 0.906 92 E CB 0.614 30.369 29.700 0.092 0.000 0.979 92 E HN 0.467 nan 8.360 nan 0.000 0.443 93 I N 3.895 124.462 120.570 -0.004 0.000 2.396 93 I HA -0.008 4.162 4.170 -0.000 0.000 0.289 93 I C 0.327 176.425 176.117 -0.031 0.000 1.056 93 I CA -0.022 61.279 61.300 0.002 0.000 1.365 93 I CB 0.632 38.633 38.000 0.002 0.000 1.407 93 I HN 0.380 nan 8.210 nan 0.000 0.509 94 D N 9.760 130.151 120.400 -0.014 0.000 2.428 94 D HA 0.189 4.829 4.640 -0.000 0.000 0.221 94 D C -1.600 174.685 176.300 -0.024 0.000 1.123 94 D CA -2.237 51.753 54.000 -0.017 0.000 0.869 94 D CB 1.414 42.211 40.800 -0.004 0.000 1.032 94 D HN 0.257 nan 8.370 nan 0.000 0.506 95 P HA -0.000 nan 4.420 nan 0.000 0.242 95 P C 0.716 178.001 177.300 -0.024 0.000 1.197 95 P CA 0.284 63.366 63.100 -0.029 0.000 0.765 95 P CB 0.383 32.066 31.700 -0.029 0.000 0.936 96 R N -0.626 119.862 120.500 -0.019 0.000 2.276 96 R HA 0.115 4.455 4.340 -0.000 0.000 0.196 96 R C 1.199 177.490 176.300 -0.015 0.000 0.961 96 R CA 0.385 56.476 56.100 -0.015 0.000 1.024 96 R CB -0.337 29.957 30.300 -0.010 0.000 0.940 96 R HN 0.359 nan 8.270 nan 0.000 0.480 97 c N 0.000 118.590 118.600 -0.017 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568