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 1lqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPELP DATA SEQUENCE DVMK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 D N 1.869 122.283 120.400 0.023 0.000 2.264 2 D HA 0.607 5.247 4.640 -0.000 0.000 0.249 2 D C -0.996 175.221 176.300 -0.138 0.000 1.070 2 D CA -0.145 53.779 54.000 -0.127 0.000 0.912 2 D CB 2.565 43.202 40.800 -0.273 0.000 1.193 2 D HN 0.287 nan 8.370 nan 0.000 0.427 3 V N 2.066 121.817 119.914 -0.273 0.000 2.513 3 V HA 0.353 4.473 4.120 -0.000 0.000 0.299 3 V C -0.643 175.209 176.094 -0.403 0.000 1.035 3 V CA -0.690 61.531 62.300 -0.133 0.000 0.889 3 V CB 1.153 32.958 31.823 -0.029 0.000 0.988 3 V HN 0.314 nan 8.190 nan 0.000 0.440 4 F N 5.504 125.461 119.950 0.011 0.000 2.427 4 F HA 0.727 5.254 4.527 -0.000 0.000 0.346 4 F C 0.050 175.836 175.800 -0.023 0.000 1.120 4 F CA -0.513 57.495 58.000 0.012 0.000 1.033 4 F CB 1.185 40.215 39.000 0.051 0.000 1.126 4 F HN 0.158 nan 8.300 nan 0.000 0.462 5 L N 3.120 124.356 121.223 0.021 0.000 2.283 5 L HA 0.673 5.013 4.340 -0.000 0.000 0.259 5 L C -0.703 176.075 176.870 -0.153 0.000 1.027 5 L CA -0.962 53.818 54.840 -0.099 0.000 0.828 5 L CB 2.380 44.285 42.059 -0.258 0.000 1.380 5 L HN 0.492 nan 8.230 nan 0.000 0.425 6 M N 2.452 121.912 119.600 -0.234 0.000 2.053 6 M HA 0.481 4.960 4.480 -0.000 0.000 0.297 6 M C -1.228 174.916 176.300 -0.260 0.000 0.921 6 M CA -0.255 54.807 55.300 -0.397 0.000 0.918 6 M CB 1.804 34.160 32.600 -0.407 0.000 1.499 6 M HN 0.389 nan 8.290 nan 0.000 0.422 7 I N 4.413 124.842 120.570 -0.236 0.000 2.312 7 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 7 I C -0.079 175.944 176.117 -0.157 0.000 1.031 7 I CA -0.317 60.881 61.300 -0.170 0.000 1.293 7 I CB 0.543 38.458 38.000 -0.142 0.000 1.403 7 I HN 0.570 nan 8.210 nan 0.000 0.484 8 R N 6.336 126.748 120.500 -0.145 0.000 2.599 8 R HA 0.717 5.057 4.340 -0.000 0.000 0.295 8 R C -0.670 175.525 176.300 -0.176 0.000 0.963 8 R CA -0.962 55.053 56.100 -0.142 0.000 0.883 8 R CB 2.776 32.992 30.300 -0.140 0.000 1.171 8 R HN 0.541 nan 8.270 nan 0.000 0.450 9 R N 2.033 122.417 120.500 -0.192 0.000 2.522 9 R HA 0.221 4.561 4.340 -0.000 0.000 0.283 9 R C -0.432 175.769 176.300 -0.164 0.000 1.074 9 R CA -0.379 55.538 56.100 -0.304 0.000 0.925 9 R CB 0.589 30.562 30.300 -0.544 0.000 1.205 9 R HN 0.836 nan 8.270 nan 0.000 0.436 10 H N 1.878 120.871 119.070 -0.127 0.000 1.452 10 H HA -0.263 4.293 4.556 -0.000 0.000 0.090 10 H C -0.271 175.023 175.328 -0.057 0.000 0.740 10 H CA 1.704 57.701 56.048 -0.085 0.000 1.901 10 H CB -0.557 29.169 29.762 -0.060 0.000 2.257 10 H HN 0.638 nan 8.280 nan 0.000 0.961 11 K N 1.521 122.012 120.400 0.151 0.000 2.576 11 K HA 0.264 4.584 4.320 -0.000 0.000 0.209 11 K C -0.408 176.256 176.600 0.107 0.000 1.049 11 K CA 0.235 56.584 56.287 0.104 0.000 1.140 11 K CB 0.667 33.220 32.500 0.089 0.000 0.871 11 K HN 0.243 nan 8.250 nan 0.000 0.479 12 T N 0.592 115.191 114.554 0.076 0.000 2.807 12 T HA 0.289 4.639 4.350 -0.000 0.000 0.279 12 T C -0.469 174.253 174.700 0.037 0.000 0.993 12 T CA -0.322 61.815 62.100 0.061 0.000 0.970 12 T CB 1.997 70.884 68.868 0.032 0.000 0.950 12 T HN -0.143 nan 8.240 nan 0.000 0.441 13 T N 3.592 118.188 114.554 0.071 0.000 2.890 13 T HA 0.490 4.840 4.350 -0.000 0.000 0.295 13 T C -0.261 174.440 174.700 0.003 0.000 0.993 13 T CA -0.469 61.642 62.100 0.017 0.000 0.979 13 T CB 0.499 69.435 68.868 0.114 0.000 0.967 13 T HN 0.437 nan 8.240 nan 0.000 0.441 14 I N 3.514 124.035 120.570 -0.082 0.000 2.315 14 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 14 I C -0.668 175.370 176.117 -0.132 0.000 1.006 14 I CA -0.674 60.610 61.300 -0.028 0.000 1.265 14 I CB 0.877 38.859 38.000 -0.030 0.000 1.387 14 I HN 0.508 nan 8.210 nan 0.000 0.475 15 F N 4.669 124.632 119.950 0.022 0.000 2.405 15 F HA 0.493 5.020 4.527 -0.000 0.000 0.355 15 F C 0.612 176.422 175.800 0.017 0.000 1.121 15 F CA 0.025 58.044 58.000 0.030 0.000 1.112 15 F CB 1.590 40.615 39.000 0.042 0.000 1.126 15 F HN 0.356 nan 8.300 nan 0.000 0.481 16 T N 2.749 117.371 114.554 0.114 0.000 2.739 16 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 16 T C -2.084 172.595 174.700 -0.035 0.000 1.389 16 T CA -0.770 61.356 62.100 0.043 0.000 1.001 16 T CB 1.415 70.271 68.868 -0.019 0.000 1.436 16 T HN 0.694 nan 8.240 nan 0.000 0.500 17 D N 0.358 120.682 120.400 -0.128 0.000 2.552 17 D HA 0.724 5.364 4.640 -0.000 0.000 0.239 17 D C -0.933 175.208 176.300 -0.264 0.000 1.139 17 D CA -0.791 53.010 54.000 -0.332 0.000 0.914 17 D CB 2.099 42.506 40.800 -0.655 0.000 1.461 17 D HN 0.871 nan 8.370 nan 0.000 0.462 18 A N 0.507 123.150 122.820 -0.295 0.000 2.599 18 A HA 0.502 4.822 4.320 -0.000 0.000 0.290 18 A C -1.084 176.400 177.584 -0.167 0.000 1.101 18 A CA -0.980 50.946 52.037 -0.186 0.000 0.674 18 A CB 1.411 20.327 19.000 -0.140 0.000 1.277 18 A HN 0.441 nan 8.150 nan 0.000 0.419 19 K N 0.682 121.024 120.400 -0.098 0.000 2.350 19 K HA 0.115 4.435 4.320 -0.000 0.000 0.279 19 K C 0.785 177.365 176.600 -0.033 0.000 1.027 19 K CA -0.025 56.226 56.287 -0.061 0.000 0.969 19 K CB 1.026 33.508 32.500 -0.030 0.000 0.954 19 K HN 0.843 nan 8.250 nan 0.000 0.474 20 E N 1.535 121.729 120.200 -0.011 0.000 2.209 20 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 20 E C 1.196 177.816 176.600 0.033 0.000 0.993 20 E CA 1.571 57.987 56.400 0.027 0.000 0.819 20 E CB 0.213 29.939 29.700 0.043 0.000 0.745 20 E HN 0.639 nan 8.360 nan 0.000 0.477 21 S N -0.203 115.509 115.700 0.020 0.000 2.528 21 S HA -0.005 4.465 4.470 -0.000 0.000 0.219 21 S C 0.950 175.564 174.600 0.023 0.000 0.985 21 S CA 0.090 58.303 58.200 0.022 0.000 0.914 21 S CB -0.014 63.196 63.200 0.017 0.000 0.776 21 S HN 0.213 nan 8.310 nan 0.000 0.526 22 S N 2.171 117.881 115.700 0.016 0.000 2.614 22 S HA 0.470 4.940 4.470 -0.000 0.000 0.265 22 S C 0.377 175.000 174.600 0.039 0.000 1.303 22 S CA -0.195 58.018 58.200 0.021 0.000 1.000 22 S CB 0.525 63.725 63.200 0.000 0.000 0.935 22 S HN 0.569 nan 8.310 nan 0.000 0.551 23 T N -1.545 113.045 114.554 0.061 0.000 2.881 23 T HA 0.398 4.748 4.350 -0.000 0.000 0.278 23 T C 1.260 176.010 174.700 0.084 0.000 0.982 23 T CA -0.748 61.403 62.100 0.085 0.000 0.989 23 T CB 0.769 69.710 68.868 0.121 0.000 1.058 23 T HN 0.371 nan 8.240 nan 0.000 0.529 24 V N 0.620 120.591 119.914 0.095 0.000 2.407 24 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 24 V C 2.058 178.193 176.094 0.069 0.000 1.055 24 V CA 1.929 64.271 62.300 0.070 0.000 1.049 24 V CB -1.230 30.639 31.823 0.077 0.000 0.662 24 V HN 0.870 nan 8.190 nan 0.000 0.455 25 F N 1.324 121.270 119.950 -0.007 0.000 2.095 25 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 25 F C 2.392 178.186 175.800 -0.010 0.000 1.104 25 F CA 2.178 60.173 58.000 -0.008 0.000 1.232 25 F CB -0.204 38.792 39.000 -0.006 0.000 0.987 25 F HN 0.209 nan 8.300 nan 0.000 0.475 26 E N -0.104 120.146 120.200 0.083 0.000 2.153 26 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 26 E C 2.049 178.583 176.600 -0.110 0.000 0.988 26 E CA 1.135 57.524 56.400 -0.019 0.000 0.811 26 E CB -0.349 29.387 29.700 0.061 0.000 0.746 26 E HN 0.364 nan 8.360 nan 0.000 0.466 27 L N 1.611 122.781 121.223 -0.089 0.000 2.093 27 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 27 L C 1.775 178.563 176.870 -0.137 0.000 1.085 27 L CA 1.803 56.580 54.840 -0.106 0.000 0.755 27 L CB -0.129 41.873 42.059 -0.095 0.000 0.904 27 L HN -0.111 nan 8.230 nan 0.000 0.435 28 K N -1.097 119.192 120.400 -0.185 0.000 2.147 28 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 28 K C 2.142 178.599 176.600 -0.239 0.000 1.049 28 K CA 0.808 56.972 56.287 -0.203 0.000 0.936 28 K CB -0.092 32.252 32.500 -0.259 0.000 0.722 28 K HN 0.212 nan 8.250 nan 0.000 0.446 29 R N 0.841 121.145 120.500 -0.327 0.000 2.081 29 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 29 R C 2.192 178.409 176.300 -0.137 0.000 1.131 29 R CA 1.018 56.966 56.100 -0.255 0.000 0.960 29 R CB -0.608 29.550 30.300 -0.236 0.000 0.856 29 R HN 0.208 nan 8.270 nan 0.000 0.436 30 I N 0.574 121.076 120.570 -0.114 0.000 2.208 30 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 30 I C 2.457 178.540 176.117 -0.056 0.000 1.097 30 I CA 1.089 62.344 61.300 -0.074 0.000 1.363 30 I CB -1.099 36.858 38.000 -0.072 0.000 1.051 30 I HN -0.108 nan 8.210 nan 0.000 0.413 31 V N 0.829 120.707 119.914 -0.059 0.000 2.427 31 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 31 V C 2.588 178.679 176.094 -0.005 0.000 1.051 31 V CA 1.899 64.188 62.300 -0.018 0.000 1.048 31 V CB -0.624 31.198 31.823 -0.002 0.000 0.666 31 V HN 0.476 nan 8.190 nan 0.000 0.456 32 E N 0.513 120.687 120.200 -0.043 0.000 2.077 32 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 32 E C 2.237 178.812 176.600 -0.042 0.000 0.989 32 E CA 1.404 57.772 56.400 -0.053 0.000 0.800 32 E CB -0.460 29.188 29.700 -0.087 0.000 0.746 32 E HN 0.566 nan 8.360 nan 0.000 0.452 33 G N 0.658 109.434 108.800 -0.040 0.000 2.470 33 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 33 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 33 G C 1.471 176.362 174.900 -0.015 0.000 1.121 33 G CA 0.809 45.892 45.100 -0.028 0.000 0.766 33 G HN 0.275 nan 8.290 nan 0.000 0.553 34 I N -0.595 119.971 120.570 -0.006 0.000 2.729 34 I HA 0.166 4.336 4.170 -0.000 0.000 0.256 34 I C 1.936 178.065 176.117 0.020 0.000 1.115 34 I CA 0.491 61.797 61.300 0.010 0.000 1.446 34 I CB 0.073 38.085 38.000 0.019 0.000 1.176 34 I HN 0.007 nan 8.210 nan 0.000 0.446 35 L N 0.780 122.022 121.223 0.033 0.000 2.667 35 L HA 0.190 4.530 4.340 -0.000 0.000 0.232 35 L C -0.008 176.836 176.870 -0.043 0.000 1.138 35 L CA -0.100 54.767 54.840 0.045 0.000 0.921 35 L CB 0.019 42.189 42.059 0.185 0.000 1.180 35 L HN 0.143 nan 8.230 nan 0.000 0.487 36 K N 1.306 121.673 120.400 -0.055 0.000 3.150 36 K HA -0.142 4.177 4.320 -0.000 0.000 0.267 36 K C -0.568 175.934 176.600 -0.162 0.000 1.028 36 K CA 0.680 56.913 56.287 -0.090 0.000 0.753 36 K CB -1.439 31.016 32.500 -0.075 0.000 1.288 36 K HN 0.257 nan 8.250 nan 0.000 0.473 37 R N -0.509 119.881 120.500 -0.184 0.000 2.575 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.293 37 R C -2.546 173.669 176.300 -0.142 0.000 0.983 37 R CA -2.399 53.542 56.100 -0.265 0.000 0.887 37 R CB 1.600 31.547 30.300 -0.588 0.000 1.184 37 R HN -0.121 nan 8.270 nan 0.000 0.445 38 P HA 0.150 nan 4.420 nan 0.000 0.270 38 P C -1.876 175.392 177.300 -0.054 0.000 1.223 38 P CA -1.128 61.930 63.100 -0.069 0.000 0.785 38 P CB 0.491 32.165 31.700 -0.042 0.000 0.923 39 P HA -0.166 nan 4.420 nan 0.000 0.218 39 P C 0.635 177.947 177.300 0.020 0.000 1.148 39 P CA 1.515 64.567 63.100 -0.081 0.000 0.822 39 P CB -0.276 31.288 31.700 -0.227 0.000 0.784 40 D N -1.022 119.407 120.400 0.049 0.000 2.352 40 D HA -0.092 4.548 4.640 -0.000 0.000 0.232 40 D C 0.917 177.247 176.300 0.049 0.000 1.055 40 D CA 0.580 54.618 54.000 0.063 0.000 0.891 40 D CB -0.745 40.096 40.800 0.067 0.000 0.897 40 D HN 0.260 nan 8.370 nan 0.000 0.529 41 E N -0.677 119.546 120.200 0.039 0.000 2.630 41 E HA 0.138 4.488 4.350 -0.000 0.000 0.218 41 E C -0.106 176.576 176.600 0.137 0.000 0.977 41 E CA -0.179 56.249 56.400 0.047 0.000 1.038 41 E CB 0.689 30.369 29.700 -0.032 0.000 1.051 41 E HN 0.283 nan 8.360 nan 0.000 0.487 42 Q N 0.587 120.465 119.800 0.131 0.000 2.345 42 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 42 Q C -0.577 175.471 176.000 0.080 0.000 1.054 42 Q CA -0.588 55.323 55.803 0.180 0.000 0.835 42 Q CB 2.419 31.241 28.738 0.140 0.000 1.339 42 Q HN -0.106 nan 8.270 nan 0.000 0.447 43 R N 1.916 122.447 120.500 0.052 0.000 2.451 43 R HA 0.491 4.831 4.340 -0.000 0.000 0.307 43 R C -1.200 175.057 176.300 -0.072 0.000 0.965 43 R CA -0.408 55.669 56.100 -0.037 0.000 0.865 43 R CB 1.180 31.524 30.300 0.073 0.000 1.174 43 R HN 0.461 nan 8.270 nan 0.000 0.455 44 L N 3.851 124.959 121.223 -0.191 0.000 2.329 44 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 44 L C -1.034 175.712 176.870 -0.207 0.000 1.014 44 L CA -0.923 53.863 54.840 -0.090 0.000 0.814 44 L CB 1.112 43.141 42.059 -0.050 0.000 1.257 44 L HN 0.481 nan 8.230 nan 0.000 0.424 45 Y N 1.014 121.333 120.300 0.030 0.000 2.545 45 Y HA 0.404 4.954 4.550 -0.000 0.000 0.348 45 Y C -0.231 175.741 175.900 0.120 0.000 1.002 45 Y CA -1.017 57.119 58.100 0.060 0.000 1.039 45 Y CB 2.053 40.529 38.460 0.027 0.000 1.271 45 Y HN 0.351 nan 8.280 nan 0.000 0.467 46 K N 2.905 123.474 120.400 0.282 0.000 2.464 46 K HA 0.281 4.601 4.320 -0.000 0.000 0.252 46 K C -0.896 175.787 176.600 0.139 0.000 1.000 46 K CA -0.125 56.294 56.287 0.219 0.000 0.951 46 K CB 0.243 32.742 32.500 -0.002 0.000 1.183 46 K HN 0.878 nan 8.250 nan 0.000 0.445 47 D N 2.610 123.082 120.400 0.120 0.000 4.230 47 D HA -0.248 4.392 4.640 -0.000 0.000 0.136 47 D C 0.016 176.357 176.300 0.068 0.000 0.802 47 D CA 1.506 55.541 54.000 0.060 0.000 1.112 47 D CB -0.462 40.358 40.800 0.034 0.000 0.557 47 D HN 0.699 nan 8.370 nan 0.000 0.557 48 D N 0.409 120.852 120.400 0.072 0.000 2.369 48 D HA 0.095 4.734 4.640 -0.000 0.000 0.211 48 D C 0.207 176.655 176.300 0.247 0.000 1.077 48 D CA 0.186 54.239 54.000 0.088 0.000 0.842 48 D CB 0.265 41.085 40.800 0.032 0.000 0.947 48 D HN 0.076 nan 8.370 nan 0.000 0.509 49 Q N 1.407 121.340 119.800 0.222 0.000 2.314 49 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 49 Q C -0.820 175.273 176.000 0.155 0.000 0.975 49 Q CA -0.601 55.302 55.803 0.166 0.000 0.933 49 Q CB 0.657 29.434 28.738 0.065 0.000 1.195 49 Q HN 0.084 nan 8.270 nan 0.000 0.426 50 L N 5.151 126.394 121.223 0.034 0.000 2.455 50 L HA 0.270 4.610 4.340 -0.000 0.000 0.272 50 L C -1.170 175.600 176.870 -0.167 0.000 1.174 50 L CA 0.437 55.082 54.840 -0.325 0.000 0.869 50 L CB 0.337 42.240 42.059 -0.261 0.000 1.130 50 L HN 0.744 nan 8.230 nan 0.000 0.474 51 L N 5.004 126.113 121.223 -0.190 0.000 2.265 51 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 51 L C -0.181 176.662 176.870 -0.046 0.000 1.058 51 L CA -0.708 54.097 54.840 -0.059 0.000 0.809 51 L CB 0.696 42.764 42.059 0.014 0.000 1.179 51 L HN 0.569 nan 8.230 nan 0.000 0.429 52 D N 2.596 122.988 120.400 -0.014 0.000 2.390 52 D HA -0.023 4.617 4.640 -0.000 0.000 0.249 52 D C 0.486 176.807 176.300 0.034 0.000 1.144 52 D CA -0.169 53.833 54.000 0.003 0.000 0.880 52 D CB 1.649 42.451 40.800 0.004 0.000 1.182 52 D HN 0.503 nan 8.370 nan 0.000 0.451 53 D N 2.401 122.835 120.400 0.056 0.000 2.170 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 53 D C 2.077 178.442 176.300 0.108 0.000 1.004 53 D CA 1.446 55.519 54.000 0.122 0.000 0.860 53 D CB -0.187 40.709 40.800 0.160 0.000 0.931 53 D HN 0.653 nan 8.370 nan 0.000 0.448 54 G N -0.120 108.708 108.800 0.047 0.000 2.534 54 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 54 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 54 G C 0.649 175.568 174.900 0.031 0.000 1.128 54 G CA 0.104 45.218 45.100 0.022 0.000 0.784 54 G HN 0.202 nan 8.290 nan 0.000 0.542 55 K N 1.224 121.648 120.400 0.039 0.000 2.237 55 K HA 0.318 4.638 4.320 -0.000 0.000 0.270 55 K C 0.641 177.276 176.600 0.058 0.000 1.015 55 K CA -0.133 56.178 56.287 0.039 0.000 0.949 55 K CB 0.829 33.349 32.500 0.034 0.000 0.976 55 K HN 0.207 nan 8.250 nan 0.000 0.472 56 T N -1.047 113.538 114.554 0.053 0.000 2.849 56 T HA 0.169 4.518 4.350 -0.000 0.000 0.284 56 T C 1.544 176.302 174.700 0.097 0.000 1.004 56 T CA -0.698 61.441 62.100 0.064 0.000 1.021 56 T CB 0.482 69.379 68.868 0.048 0.000 1.013 56 T HN 0.455 nan 8.240 nan 0.000 0.527 57 L N 1.063 122.358 121.223 0.120 0.000 2.201 57 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 57 L C 2.937 179.946 176.870 0.231 0.000 1.105 57 L CA 1.370 56.352 54.840 0.236 0.000 0.775 57 L CB -1.090 41.065 42.059 0.161 0.000 0.913 57 L HN 1.002 nan 8.230 nan 0.000 0.440 58 G N -0.005 108.869 108.800 0.124 0.000 2.402 58 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 58 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 58 G C 1.390 176.312 174.900 0.036 0.000 1.162 58 G CA 0.333 45.481 45.100 0.082 0.000 0.777 58 G HN 0.423 nan 8.290 nan 0.000 0.539 59 E N -0.563 119.657 120.200 0.033 0.000 2.268 59 E HA -0.061 4.288 4.350 -0.000 0.000 0.195 59 E C 2.128 178.713 176.600 -0.025 0.000 0.995 59 E CA 0.497 56.900 56.400 0.005 0.000 0.836 59 E CB -0.118 29.590 29.700 0.013 0.000 0.763 59 E HN 0.412 nan 8.360 nan 0.000 0.491 60 C N -0.171 119.115 119.300 -0.023 0.000 2.562 60 C HA 0.217 4.677 4.460 -0.000 0.000 0.266 60 C C 1.722 176.506 174.990 -0.343 0.000 1.382 60 C CA 0.542 59.489 59.018 -0.119 0.000 1.742 60 C CB -0.736 27.003 27.740 -0.002 0.000 1.812 60 C HN 0.714 nan 8.230 nan 0.000 0.559 61 G N -0.379 108.262 108.800 -0.266 0.000 2.168 61 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.197 61 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.197 61 G C -0.191 174.512 174.900 -0.328 0.000 0.997 61 G CA -0.547 44.372 45.100 -0.302 0.000 0.658 61 G HN 0.355 nan 8.290 nan 0.000 0.513 62 F N 3.023 122.982 119.950 0.016 0.000 2.334 62 F HA 0.557 5.084 4.527 -0.000 0.000 0.365 62 F C 1.107 176.921 175.800 0.024 0.000 1.124 62 F CA -0.101 57.911 58.000 0.020 0.000 1.166 62 F CB 0.947 39.953 39.000 0.011 0.000 1.355 62 F HN 0.195 nan 8.300 nan 0.000 0.532 63 T N -1.896 112.765 114.554 0.178 0.000 2.940 63 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 63 T C 1.194 175.979 174.700 0.141 0.000 1.033 63 T CA -0.744 61.432 62.100 0.126 0.000 1.033 63 T CB 1.701 70.615 68.868 0.076 0.000 1.079 63 T HN 0.284 nan 8.240 nan 0.000 0.496 64 S N 0.442 116.217 115.700 0.125 0.000 2.392 64 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 64 S C 1.906 176.590 174.600 0.139 0.000 1.041 64 S CA 1.806 60.097 58.200 0.153 0.000 1.026 64 S CB -0.491 62.787 63.200 0.129 0.000 0.845 64 S HN 0.879 nan 8.310 nan 0.000 0.465 65 Q N 0.594 120.454 119.800 0.101 0.000 2.311 65 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 65 Q C 1.893 177.944 176.000 0.084 0.000 0.954 65 Q CA 1.483 57.333 55.803 0.079 0.000 0.885 65 Q CB -0.106 28.666 28.738 0.056 0.000 0.963 65 Q HN 0.720 nan 8.270 nan 0.000 0.471 66 T N -3.503 111.114 114.554 0.105 0.000 3.037 66 T HA 0.402 4.752 4.350 -0.000 0.000 0.251 66 T C 0.466 175.259 174.700 0.154 0.000 1.079 66 T CA 0.202 62.368 62.100 0.110 0.000 1.067 66 T CB 0.688 69.614 68.868 0.096 0.000 0.948 66 T HN 0.186 nan 8.240 nan 0.000 0.496 67 A N 1.657 124.591 122.820 0.189 0.000 2.842 67 A HA 0.678 4.998 4.320 -0.000 0.000 0.339 67 A C -0.042 177.710 177.584 0.281 0.000 1.177 67 A CA -0.988 51.183 52.037 0.224 0.000 0.797 67 A CB 0.464 19.604 19.000 0.233 0.000 1.094 67 A HN 0.408 nan 8.150 nan 0.000 0.474 68 R N 1.860 122.467 120.500 0.178 0.000 2.643 68 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 68 R C -1.956 174.292 176.300 -0.086 0.000 0.995 68 R CA -2.013 54.121 56.100 0.058 0.000 1.032 68 R CB 0.759 31.057 30.300 -0.003 0.000 1.126 68 R HN 0.191 nan 8.270 nan 0.000 0.505 69 P HA -0.231 nan 4.420 nan 0.000 0.216 69 P C 0.506 177.717 177.300 -0.149 0.000 1.157 69 P CA 1.515 64.288 63.100 -0.545 0.000 0.880 69 P CB 0.250 31.501 31.700 -0.748 0.000 0.791 70 Q N -0.909 118.819 119.800 -0.120 0.000 2.369 70 Q HA 0.186 4.526 4.340 -0.000 0.000 0.206 70 Q C 0.786 176.799 176.000 0.022 0.000 0.963 70 Q CA 1.038 56.817 55.803 -0.041 0.000 0.894 70 Q CB -0.405 28.305 28.738 -0.046 0.000 0.965 70 Q HN 0.136 nan 8.270 nan 0.000 0.475 71 A N 1.281 124.126 122.820 0.042 0.000 3.300 71 A HA 0.388 4.708 4.320 -0.000 0.000 0.300 71 A C -2.693 174.959 177.584 0.113 0.000 1.099 71 A CA -1.304 50.782 52.037 0.081 0.000 0.846 71 A CB 0.480 19.517 19.000 0.062 0.000 1.255 71 A HN -0.004 nan 8.150 nan 0.000 0.519 72 P HA 0.329 nan 4.420 nan 0.000 0.269 72 P C 0.218 177.589 177.300 0.119 0.000 1.215 72 P CA 0.274 63.473 63.100 0.166 0.000 0.780 72 P CB 1.089 32.906 31.700 0.196 0.000 0.898 73 A N 2.709 125.599 122.820 0.117 0.000 2.388 73 A HA 0.383 4.703 4.320 -0.000 0.000 0.257 73 A C 0.384 177.999 177.584 0.051 0.000 1.095 73 A CA -0.074 52.048 52.037 0.141 0.000 0.791 73 A CB -0.388 18.788 19.000 0.293 0.000 1.029 73 A HN 0.506 nan 8.150 nan 0.000 0.489 74 T N 1.989 116.593 114.554 0.084 0.000 2.780 74 T HA 0.442 4.792 4.350 -0.000 0.000 0.294 74 T C -0.264 174.469 174.700 0.055 0.000 0.949 74 T CA -0.055 62.055 62.100 0.016 0.000 1.074 74 T CB 0.602 69.474 68.868 0.007 0.000 0.910 74 T HN 0.390 nan 8.240 nan 0.000 0.501 75 V N 3.632 123.520 119.914 -0.044 0.000 2.357 75 V HA 0.554 4.674 4.120 -0.000 0.000 0.284 75 V C 0.906 176.996 176.094 -0.005 0.000 1.018 75 V CA -0.953 61.338 62.300 -0.014 0.000 0.841 75 V CB 1.465 33.187 31.823 -0.168 0.000 0.991 75 V HN 1.013 nan 8.190 nan 0.000 0.437 76 G N 4.054 112.901 108.800 0.078 0.000 2.432 76 G HA2 0.503 4.463 3.960 -0.000 0.000 0.257 76 G HA3 0.503 4.463 3.960 -0.000 0.000 0.257 76 G C -1.028 173.921 174.900 0.081 0.000 1.238 76 G CA -0.131 44.995 45.100 0.045 0.000 0.838 76 G HN 0.602 nan 8.290 nan 0.000 0.547 77 L N 1.819 123.005 121.223 -0.062 0.000 2.410 77 L HA 0.863 5.203 4.340 -0.000 0.000 0.270 77 L C -0.219 176.475 176.870 -0.293 0.000 0.983 77 L CA -0.674 54.079 54.840 -0.146 0.000 0.822 77 L CB 1.915 43.812 42.059 -0.269 0.000 1.285 77 L HN 0.839 nan 8.230 nan 0.000 0.409 78 A N 3.459 126.139 122.820 -0.232 0.000 2.475 78 A HA 0.853 5.173 4.320 -0.000 0.000 0.301 78 A C -1.673 175.768 177.584 -0.238 0.000 1.059 78 A CA -0.396 51.460 52.037 -0.302 0.000 0.710 78 A CB 1.007 19.948 19.000 -0.099 0.000 1.288 78 A HN 0.478 nan 8.150 nan 0.000 0.408 79 F N 0.622 120.512 119.950 -0.101 0.000 2.470 79 F HA 0.628 5.155 4.527 -0.000 0.000 0.329 79 F C 0.910 176.676 175.800 -0.058 0.000 1.072 79 F CA -0.812 57.146 58.000 -0.069 0.000 0.989 79 F CB 1.543 40.499 39.000 -0.073 0.000 1.193 79 F HN 0.720 nan 8.300 nan 0.000 0.481 80 R N 1.563 122.183 120.500 0.201 0.000 2.539 80 R HA 0.724 5.064 4.340 -0.000 0.000 0.275 80 R C -1.031 175.318 176.300 0.081 0.000 1.077 80 R CA -0.312 55.856 56.100 0.113 0.000 1.097 80 R CB 0.722 31.081 30.300 0.098 0.000 1.018 80 R HN 0.798 nan 8.270 nan 0.000 0.483 81 A N 2.662 125.527 122.820 0.074 0.000 2.354 81 A HA 0.284 4.604 4.320 -0.000 0.000 0.321 81 A C 0.050 177.668 177.584 0.057 0.000 1.125 81 A CA -0.856 51.216 52.037 0.057 0.000 0.799 81 A CB 1.272 20.306 19.000 0.058 0.000 1.293 81 A HN 0.918 nan 8.150 nan 0.000 0.452 82 D N 0.779 121.203 120.400 0.041 0.000 2.116 82 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 82 D C 0.404 176.732 176.300 0.046 0.000 0.998 82 D CA 2.119 56.140 54.000 0.036 0.000 0.836 82 D CB 0.087 40.902 40.800 0.025 0.000 0.951 82 D HN 0.761 nan 8.370 nan 0.000 0.449 83 D N -0.490 119.941 120.400 0.052 0.000 2.602 83 D HA -0.004 4.636 4.640 -0.000 0.000 0.265 83 D C -0.215 176.130 176.300 0.075 0.000 1.454 83 D CA -0.134 53.900 54.000 0.057 0.000 0.795 83 D CB 0.125 40.950 40.800 0.042 0.000 1.140 83 D HN 0.172 nan 8.370 nan 0.000 0.486 84 T N -2.349 112.260 114.554 0.091 0.000 2.906 84 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 84 T C -1.017 173.789 174.700 0.176 0.000 1.075 84 T CA -0.896 61.274 62.100 0.117 0.000 1.005 84 T CB 2.111 71.027 68.868 0.081 0.000 1.136 84 T HN -0.000 nan 8.240 nan 0.000 0.498 85 F N 1.666 121.642 119.950 0.043 0.000 2.411 85 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 85 F C 0.230 176.062 175.800 0.054 0.000 1.123 85 F CA -1.210 56.820 58.000 0.050 0.000 1.044 85 F CB 1.234 40.260 39.000 0.042 0.000 1.135 85 F HN 0.834 nan 8.300 nan 0.000 0.461 86 E N 5.574 125.388 120.200 -0.643 0.000 2.081 86 E HA 0.541 4.891 4.350 -0.000 0.000 0.281 86 E C -0.854 175.247 176.600 -0.831 0.000 0.986 86 E CA -0.777 55.331 56.400 -0.487 0.000 0.796 86 E CB 0.929 30.492 29.700 -0.228 0.000 1.085 86 E HN 0.814 nan 8.360 nan 0.000 0.398 87 A N 4.635 127.155 122.820 -0.499 0.000 2.477 87 A HA 0.128 4.448 4.320 -0.000 0.000 0.246 87 A C 0.000 177.442 177.584 -0.237 0.000 1.078 87 A CA -0.513 51.336 52.037 -0.313 0.000 0.770 87 A CB 0.237 19.214 19.000 -0.037 0.000 1.011 87 A HN 0.763 nan 8.150 nan 0.000 0.494 88 L N 3.178 124.245 121.223 -0.259 0.000 2.660 88 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 88 L C -0.170 176.589 176.870 -0.184 0.000 1.194 88 L CA 0.627 55.286 54.840 -0.302 0.000 0.945 88 L CB -0.152 41.564 42.059 -0.572 0.000 1.212 88 L HN 0.669 nan 8.230 nan 0.000 0.490 89 C N 7.402 126.635 119.300 -0.112 0.000 2.478 89 C HA 0.521 4.981 4.460 -0.000 0.000 0.334 89 C C -0.242 174.747 174.990 -0.001 0.000 1.106 89 C CA -0.898 58.102 59.018 -0.031 0.000 1.363 89 C CB -0.290 27.473 27.740 0.038 0.000 1.941 89 C HN 0.790 nan 8.230 nan 0.000 0.436 90 I N 5.955 126.481 120.570 -0.073 0.000 2.330 90 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 90 I C 0.120 176.169 176.117 -0.114 0.000 1.025 90 I CA -0.077 61.162 61.300 -0.101 0.000 1.197 90 I CB 0.822 38.732 38.000 -0.151 0.000 1.358 90 I HN 0.547 nan 8.210 nan 0.000 0.467 91 E N 7.655 127.804 120.200 -0.085 0.000 2.376 91 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 91 E C -2.154 174.337 176.600 -0.182 0.000 1.009 91 E CA -1.603 54.742 56.400 -0.093 0.000 0.902 91 E CB 0.444 30.121 29.700 -0.038 0.000 0.972 91 E HN 0.277 nan 8.360 nan 0.000 0.439 92 P HA 0.072 nan 4.420 nan 0.000 0.271 92 P C -0.256 176.981 177.300 -0.105 0.000 1.218 92 P CA -0.103 62.874 63.100 -0.205 0.000 0.780 92 P CB 0.325 31.970 31.700 -0.093 0.000 0.901 93 F N -0.245 119.713 119.950 0.012 0.000 2.408 93 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 93 F C 1.736 177.544 175.800 0.014 0.000 1.268 93 F CA -0.484 57.527 58.000 0.018 0.000 1.218 93 F CB -0.511 38.506 39.000 0.028 0.000 1.283 93 F HN 0.276 nan 8.300 nan 0.000 0.545 94 S N -0.674 115.171 115.700 0.242 0.000 2.633 94 S HA 0.532 5.002 4.470 -0.000 0.000 0.257 94 S C -0.389 174.275 174.600 0.107 0.000 1.265 94 S CA -0.785 57.489 58.200 0.123 0.000 0.980 94 S CB 0.709 63.956 63.200 0.079 0.000 1.017 94 S HN 0.450 nan 8.310 nan 0.000 0.577 95 S N 1.813 117.553 115.700 0.066 0.000 2.536 95 S HA 0.683 5.153 4.470 -0.000 0.000 0.298 95 S C -2.328 172.293 174.600 0.035 0.000 1.083 95 S CA -0.956 57.276 58.200 0.053 0.000 0.995 95 S CB 1.178 64.403 63.200 0.041 0.000 1.058 95 S HN 0.828 nan 8.310 nan 0.000 0.488 96 P HA 0.498 nan 4.420 nan 0.000 0.278 96 P C -2.443 174.866 177.300 0.015 0.000 1.266 96 P CA -0.987 62.124 63.100 0.018 0.000 0.807 96 P CB -0.477 31.233 31.700 0.016 0.000 1.094 97 P HA 0.224 nan 4.420 nan 0.000 0.289 97 P C -0.326 176.979 177.300 0.008 0.000 1.299 97 P CA -0.277 62.828 63.100 0.009 0.000 0.766 97 P CB 0.473 32.177 31.700 0.006 0.000 1.226 98 E N -0.348 119.857 120.200 0.007 0.000 2.413 98 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 98 E C -0.535 176.068 176.600 0.005 0.000 1.015 98 E CA -0.346 56.058 56.400 0.006 0.000 0.916 98 E CB -0.139 29.564 29.700 0.005 0.000 0.947 98 E HN 0.297 nan 8.360 nan 0.000 0.440 99 L N 6.725 127.951 121.223 0.005 0.000 2.462 99 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 99 L C -2.245 174.627 176.870 0.003 0.000 1.166 99 L CA -1.190 53.652 54.840 0.004 0.000 0.880 99 L CB 0.183 42.245 42.059 0.004 0.000 1.142 99 L HN 0.576 nan 8.230 nan 0.000 0.473 100 P HA 0.020 nan 4.420 nan 0.000 0.267 100 P C 0.051 177.352 177.300 0.001 0.000 1.200 100 P CA -0.070 63.031 63.100 0.001 0.000 0.772 100 P CB 0.506 32.206 31.700 0.000 0.000 0.855 101 D N 1.283 121.683 120.400 0.001 0.000 2.116 101 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 101 D C 1.632 177.932 176.300 0.001 0.000 0.998 101 D CA 1.653 55.654 54.000 0.001 0.000 0.836 101 D CB -0.345 40.456 40.800 0.001 0.000 0.951 101 D HN 0.260 nan 8.370 nan 0.000 0.449 102 V N -1.485 118.429 119.914 0.000 0.000 3.383 102 V HA -0.056 4.064 4.120 -0.000 0.000 0.272 102 V C 1.780 177.874 176.094 -0.000 0.000 1.181 102 V CA 0.950 63.250 62.300 -0.000 0.000 1.171 102 V CB -0.675 31.148 31.823 -0.001 0.000 0.800 102 V HN 0.089 nan 8.190 nan 0.000 0.515 103 M N -0.706 118.894 119.600 0.000 0.000 2.313 103 M HA 0.317 4.797 4.480 -0.000 0.000 0.273 103 M C 0.716 177.016 176.300 0.001 0.000 1.049 103 M CA 0.129 55.430 55.300 0.000 0.000 1.004 103 M CB 0.581 33.181 32.600 0.000 0.000 1.461 103 M HN 0.285 nan 8.290 nan 0.000 0.514 104 K N 0.000 120.401 120.400 0.001 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.288 56.287 0.002 0.000 0.838 104 K CB 0.000 32.501 32.500 0.002 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543