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 1wf4_1_p DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 0.000 0.000 0.988 5 K CA 0.000 56.289 56.287 0.004 0.000 0.838 5 K CB 0.000 32.503 32.500 0.004 0.000 1.064 6 T N 0.599 115.153 114.554 0.000 0.000 2.887 6 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 6 T C -0.864 173.819 174.700 -0.028 0.000 1.021 6 T CA -0.488 61.606 62.100 -0.010 0.000 1.000 6 T CB 2.546 71.413 68.868 -0.001 0.000 1.034 6 T HN -0.063 nan 8.240 nan 0.000 0.467 7 V N 2.579 122.469 119.914 -0.040 0.000 2.914 7 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 7 V C -1.064 174.984 176.094 -0.077 0.000 1.084 7 V CA -0.936 61.327 62.300 -0.062 0.000 0.963 7 V CB 2.060 33.855 31.823 -0.048 0.000 1.025 7 V HN 0.716 nan 8.190 nan 0.000 0.432 8 I N 2.852 123.356 120.570 -0.109 0.000 2.404 8 I HA 0.465 4.635 4.170 -0.000 0.000 0.293 8 I C 0.094 176.158 176.117 -0.089 0.000 0.992 8 I CA -0.313 60.919 61.300 -0.112 0.000 1.149 8 I CB 1.609 39.500 38.000 -0.181 0.000 1.315 8 I HN 0.426 nan 8.210 nan 0.000 0.446 9 K N 7.071 127.432 120.400 -0.066 0.000 2.499 9 K HA 0.374 4.694 4.320 -0.000 0.000 0.215 9 K C -2.364 174.207 176.600 -0.049 0.000 1.041 9 K CA -1.487 54.768 56.287 -0.053 0.000 1.031 9 K CB 0.779 33.255 32.500 -0.040 0.000 1.479 9 K HN 0.390 nan 8.250 nan 0.000 0.518 10 P HA 0.053 nan 4.420 nan 0.000 0.270 10 P C -0.220 177.058 177.300 -0.038 0.000 1.227 10 P CA -0.103 62.967 63.100 -0.049 0.000 0.788 10 P CB 1.084 32.749 31.700 -0.058 0.000 0.926 11 L N -0.763 120.441 121.223 -0.032 0.000 2.535 11 L HA 0.480 4.820 4.340 -0.000 0.000 0.259 11 L C 1.381 178.237 176.870 -0.024 0.000 1.263 11 L CA -1.079 53.746 54.840 -0.025 0.000 1.282 11 L CB -0.407 41.639 42.059 -0.021 0.000 1.901 11 L HN 0.453 nan 8.230 nan 0.000 0.572 12 G N 1.173 109.962 108.800 -0.018 0.000 2.549 12 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.316 12 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.316 12 G C 0.591 175.481 174.900 -0.018 0.000 0.391 12 G CA 1.423 46.513 45.100 -0.016 0.000 1.275 12 G HN 0.866 nan 8.290 nan 0.000 0.372 13 D N -0.688 119.699 120.400 -0.021 0.000 2.704 13 D HA -0.192 4.448 4.640 -0.000 0.000 0.186 13 D C 0.745 177.026 176.300 -0.031 0.000 0.957 13 D CA 1.082 55.069 54.000 -0.022 0.000 1.011 13 D CB -1.238 39.552 40.800 -0.017 0.000 1.064 13 D HN 0.661 nan 8.370 nan 0.000 0.453 14 R N 0.621 121.100 120.500 -0.036 0.000 2.389 14 R HA 0.461 4.801 4.340 -0.000 0.000 0.295 14 R C 0.807 177.072 176.300 -0.058 0.000 1.075 14 R CA 0.089 56.160 56.100 -0.048 0.000 1.005 14 R CB 1.424 31.697 30.300 -0.046 0.000 0.987 14 R HN 0.138 nan 8.270 nan 0.000 0.452 15 V N -0.050 119.819 119.914 -0.075 0.000 3.193 15 V HA 0.633 4.753 4.120 -0.000 0.000 0.320 15 V C -0.118 175.916 176.094 -0.100 0.000 1.112 15 V CA -0.872 61.379 62.300 -0.082 0.000 1.026 15 V CB 2.018 33.792 31.823 -0.082 0.000 1.128 15 V HN 0.381 nan 8.190 nan 0.000 0.452 16 V N 1.858 121.712 119.914 -0.100 0.000 2.398 16 V HA 0.411 4.531 4.120 -0.000 0.000 0.282 16 V C -0.176 175.875 176.094 -0.072 0.000 1.014 16 V CA -0.257 61.980 62.300 -0.106 0.000 0.838 16 V CB 1.319 33.048 31.823 -0.157 0.000 1.018 16 V HN 0.785 nan 8.190 nan 0.000 0.432 17 V N 4.105 123.978 119.914 -0.068 0.000 2.716 17 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 17 V C 0.120 176.281 176.094 0.112 0.000 1.053 17 V CA -0.845 61.442 62.300 -0.022 0.000 0.984 17 V CB 2.048 33.778 31.823 -0.155 0.000 1.021 17 V HN 0.565 nan 8.190 nan 0.000 0.467 18 K N 3.222 123.710 120.400 0.147 0.000 2.572 18 K HA 0.410 4.730 4.320 -0.000 0.000 0.244 18 K C -0.046 176.618 176.600 0.107 0.000 0.965 18 K CA -0.551 55.835 56.287 0.165 0.000 0.943 18 K CB 0.793 33.423 32.500 0.216 0.000 1.154 18 K HN 0.633 nan 8.250 nan 0.000 0.447 19 R N 2.148 122.712 120.500 0.107 0.000 2.655 19 R HA 0.011 4.351 4.340 -0.000 0.000 0.266 19 R C 0.234 176.576 176.300 0.070 0.000 0.981 19 R CA 0.717 56.892 56.100 0.125 0.000 1.098 19 R CB 0.203 30.569 30.300 0.109 0.000 0.928 19 R HN 0.460 nan 8.270 nan 0.000 0.425 20 I N 2.378 122.985 120.570 0.062 0.000 2.410 20 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 20 I C 0.195 176.321 176.117 0.015 0.000 1.009 20 I CA -0.969 60.351 61.300 0.033 0.000 1.111 20 I CB 1.641 39.662 38.000 0.034 0.000 1.262 20 I HN 0.585 nan 8.210 nan 0.000 0.443 21 E N 5.302 125.506 120.200 0.007 0.000 2.384 21 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 21 E C -0.581 176.017 176.600 -0.004 0.000 1.012 21 E CA -0.329 56.070 56.400 -0.001 0.000 0.901 21 E CB 0.774 30.472 29.700 -0.003 0.000 0.967 21 E HN 0.439 nan 8.360 nan 0.000 0.435 22 E N 2.073 122.268 120.200 -0.009 0.000 2.404 22 E HA 0.068 4.418 4.350 -0.000 0.000 0.261 22 E C -0.266 176.330 176.600 -0.007 0.000 1.074 22 E CA -0.128 56.266 56.400 -0.010 0.000 0.917 22 E CB 0.325 30.016 29.700 -0.015 0.000 0.965 22 E HN 0.418 nan 8.360 nan 0.000 0.433 23 E N 3.020 123.216 120.200 -0.006 0.000 2.459 23 E HA -0.083 4.267 4.350 -0.000 0.000 0.264 23 E C -1.301 175.296 176.600 -0.005 0.000 1.055 23 E CA -0.685 55.713 56.400 -0.004 0.000 0.957 23 E CB 0.146 29.844 29.700 -0.004 0.000 0.952 23 E HN 0.447 nan 8.360 nan 0.000 0.448 24 P HA -0.153 nan 4.420 nan 0.000 0.217 24 P C -0.222 177.075 177.300 -0.004 0.000 1.150 24 P CA 1.550 64.648 63.100 -0.004 0.000 0.832 24 P CB 0.411 32.109 31.700 -0.003 0.000 0.787 25 K N -0.531 119.867 120.400 -0.004 0.000 2.245 25 K HA 0.419 4.739 4.320 -0.000 0.000 0.234 25 K C 0.900 177.498 176.600 -0.005 0.000 1.021 25 K CA -0.576 55.709 56.287 -0.004 0.000 0.898 25 K CB 1.020 33.518 32.500 -0.003 0.000 1.163 25 K HN 0.023 nan 8.250 nan 0.000 0.459 26 T N -2.710 111.842 114.554 -0.005 0.000 2.855 26 T HA 0.172 4.522 4.350 -0.000 0.000 0.275 26 T C 0.999 175.696 174.700 -0.004 0.000 1.022 26 T CA -0.677 61.419 62.100 -0.005 0.000 0.977 26 T CB 0.529 69.394 68.868 -0.006 0.000 1.559 26 T HN 0.661 nan 8.240 nan 0.000 0.600 27 K N -0.486 119.911 120.400 -0.005 0.000 2.439 27 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 27 K C 1.800 178.398 176.600 -0.003 0.000 1.041 27 K CA 1.017 57.301 56.287 -0.004 0.000 0.970 27 K CB -0.439 32.059 32.500 -0.004 0.000 0.773 27 K HN 0.617 nan 8.250 nan 0.000 0.479 28 G N 0.077 108.875 108.800 -0.003 0.000 2.921 28 G HA2 0.275 4.235 3.960 -0.000 0.000 0.213 28 G HA3 0.275 4.235 3.960 -0.000 0.000 0.213 28 G C 0.958 175.856 174.900 -0.003 0.000 1.143 28 G CA 0.148 45.246 45.100 -0.003 0.000 0.764 28 G HN 0.503 nan 8.290 nan 0.000 0.542 29 G N 0.229 109.027 108.800 -0.003 0.000 2.213 29 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 29 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 29 G C 0.472 175.370 174.900 -0.003 0.000 0.992 29 G CA -0.094 45.005 45.100 -0.002 0.000 0.632 29 G HN 0.430 nan 8.290 nan 0.000 0.511 30 I N 2.541 123.110 120.570 -0.003 0.000 2.818 30 I HA 0.095 4.265 4.170 -0.000 0.000 0.285 30 I C 1.026 177.141 176.117 -0.003 0.000 1.160 30 I CA 0.049 61.347 61.300 -0.003 0.000 1.370 30 I CB 0.502 38.500 38.000 -0.003 0.000 1.440 30 I HN -0.063 nan 8.210 nan 0.000 0.555 31 V N 8.451 128.364 119.914 -0.003 0.000 2.425 31 V HA -0.003 4.117 4.120 -0.000 0.000 0.276 31 V C 0.645 176.737 176.094 -0.003 0.000 1.017 31 V CA 0.087 62.385 62.300 -0.003 0.000 1.062 31 V CB 0.232 32.053 31.823 -0.003 0.000 0.997 31 V HN 0.469 nan 8.190 nan 0.000 0.476 32 L N 8.481 129.701 121.223 -0.004 0.000 2.395 32 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 32 L C -1.564 175.304 176.870 -0.004 0.000 1.133 32 L CA -1.466 53.372 54.840 -0.004 0.000 0.812 32 L CB 1.276 43.332 42.059 -0.005 0.000 1.125 32 L HN 0.486 nan 8.230 nan 0.000 0.452 33 P HA 0.082 nan 4.420 nan 0.000 0.278 33 P C -0.684 176.615 177.300 -0.003 0.000 1.238 33 P CA -0.477 62.621 63.100 -0.003 0.000 0.794 33 P CB 0.833 32.531 31.700 -0.002 0.000 0.955 34 D N 1.106 121.504 120.400 -0.003 0.000 2.400 34 D HA -0.044 4.596 4.640 -0.000 0.000 0.242 34 D C 0.672 176.971 176.300 -0.002 0.000 1.077 34 D CA 1.026 55.024 54.000 -0.003 0.000 0.943 34 D CB -0.109 40.689 40.800 -0.003 0.000 0.882 34 D HN 0.412 nan 8.370 nan 0.000 0.529 35 T N -0.679 113.874 114.554 -0.002 0.000 2.969 35 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 35 T C 1.918 176.617 174.700 -0.001 0.000 1.021 35 T CA 0.250 62.349 62.100 -0.001 0.000 1.003 35 T CB 0.685 69.553 68.868 -0.001 0.000 1.040 35 T HN 0.154 nan 8.240 nan 0.000 0.492 36 A N 2.239 125.058 122.820 -0.002 0.000 1.943 36 A HA 0.140 4.460 4.320 -0.000 0.000 0.213 36 A C 1.202 178.783 177.584 -0.004 0.000 1.181 36 A CA 0.337 52.372 52.037 -0.003 0.000 0.653 36 A CB -0.278 18.720 19.000 -0.004 0.000 0.833 36 A HN 0.551 nan 8.150 nan 0.000 0.451 37 K N 2.038 122.435 120.400 -0.005 0.000 2.312 37 K HA 0.293 4.613 4.320 -0.000 0.000 0.287 37 K C -0.276 176.320 176.600 -0.006 0.000 1.062 37 K CA -0.419 55.863 56.287 -0.007 0.000 0.934 37 K CB 0.745 33.240 32.500 -0.008 0.000 1.027 37 K HN 0.587 nan 8.250 nan 0.000 0.478 38 E N 3.406 123.601 120.200 -0.009 0.000 2.561 38 E HA 0.185 4.535 4.350 -0.000 0.000 0.254 38 E C -0.757 175.837 176.600 -0.011 0.000 1.213 38 E CA -1.063 55.334 56.400 -0.006 0.000 0.995 38 E CB 0.692 30.389 29.700 -0.004 0.000 1.233 38 E HN 0.410 nan 8.360 nan 0.000 0.556 39 K N 1.664 122.061 120.400 -0.005 0.000 2.451 39 K HA 0.107 4.427 4.320 -0.000 0.000 0.280 39 K C -1.953 174.621 176.600 -0.042 0.000 1.020 39 K CA -1.107 55.177 56.287 -0.006 0.000 1.008 39 K CB -0.019 32.492 32.500 0.019 0.000 0.917 39 K HN 0.417 nan 8.250 nan 0.000 0.478 40 P HA -0.055 nan 4.420 nan 0.000 0.269 40 P C -0.682 176.480 177.300 -0.230 0.000 1.209 40 P CA 0.177 63.225 63.100 -0.088 0.000 0.776 40 P CB 0.619 32.300 31.700 -0.030 0.000 0.876 41 Q N 0.656 120.246 119.800 -0.349 0.000 2.204 41 Q HA 0.151 4.491 4.340 -0.000 0.000 0.209 41 Q C 0.249 175.835 176.000 -0.691 0.000 0.861 41 Q CA 0.140 55.482 55.803 -0.770 0.000 0.971 41 Q CB 0.335 28.768 28.738 -0.509 0.000 1.095 41 Q HN 0.451 nan 8.270 nan 0.000 0.486 42 K N -0.230 120.027 120.400 -0.239 0.000 2.352 42 K HA 0.823 5.143 4.320 -0.000 0.000 0.240 42 K C -0.282 176.458 176.600 0.234 0.000 1.017 42 K CA -0.799 55.508 56.287 0.033 0.000 0.851 42 K CB 2.059 34.563 32.500 0.005 0.000 1.261 42 K HN 0.076 nan 8.250 nan 0.000 0.451 43 G N 0.681 109.606 108.800 0.208 0.000 2.340 43 G HA2 0.132 4.092 3.960 -0.000 0.000 0.300 43 G HA3 0.132 4.092 3.960 -0.000 0.000 0.300 43 G C -1.864 173.106 174.900 0.118 0.000 1.488 43 G CA -0.938 44.266 45.100 0.173 0.000 0.878 43 G HN 0.308 nan 8.290 nan 0.000 0.618 44 K N 0.157 120.609 120.400 0.086 0.000 2.138 44 K HA 0.599 4.919 4.320 -0.000 0.000 0.263 44 K C 0.136 176.761 176.600 0.041 0.000 0.965 44 K CA -0.745 55.576 56.287 0.058 0.000 0.868 44 K CB 2.471 35.002 32.500 0.051 0.000 1.083 44 K HN 0.318 nan 8.250 nan 0.000 0.443 45 V N 4.451 124.375 119.914 0.016 0.000 2.572 45 V HA 0.002 4.122 4.120 -0.000 0.000 0.291 45 V C 0.994 177.079 176.094 -0.016 0.000 1.039 45 V CA 0.097 62.391 62.300 -0.011 0.000 1.055 45 V CB 0.581 32.392 31.823 -0.020 0.000 0.969 45 V HN 0.705 nan 8.190 nan 0.000 0.482 46 I N 2.801 123.344 120.570 -0.044 0.000 4.154 46 I HA 0.446 4.616 4.170 -0.000 0.000 0.334 46 I C 0.771 176.831 176.117 -0.096 0.000 1.371 46 I CA 0.392 61.652 61.300 -0.068 0.000 1.110 46 I CB 0.183 38.119 38.000 -0.107 0.000 1.085 46 I HN 0.714 nan 8.210 nan 0.000 0.398 47 A N 1.435 124.201 122.820 -0.090 0.000 2.483 47 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 47 A C -0.406 177.135 177.584 -0.071 0.000 1.052 47 A CA -0.494 51.491 52.037 -0.086 0.000 0.978 47 A CB -0.066 18.864 19.000 -0.117 0.000 1.506 47 A HN -0.094 nan 8.150 nan 0.000 0.388 48 V N 0.695 120.577 119.914 -0.053 0.000 2.953 48 V HA 0.890 5.010 4.120 -0.000 0.000 0.304 48 V C 0.999 177.068 176.094 -0.043 0.000 1.073 48 V CA 0.180 62.453 62.300 -0.045 0.000 1.064 48 V CB 1.167 32.970 31.823 -0.034 0.000 1.047 48 V HN 1.289 nan 8.190 nan 0.000 0.478 49 G N 0.304 109.080 108.800 -0.039 0.000 3.013 49 G HA2 0.560 4.520 3.960 -0.000 0.000 0.278 49 G HA3 0.560 4.520 3.960 -0.000 0.000 0.278 49 G C -0.328 174.556 174.900 -0.027 0.000 1.353 49 G CA -0.700 44.379 45.100 -0.034 0.000 1.043 49 G HN 0.755 nan 8.290 nan 0.000 0.523 50 T N 0.264 114.804 114.554 -0.023 0.000 2.934 50 T HA 0.355 4.705 4.350 -0.000 0.000 0.321 50 T C 1.248 175.938 174.700 -0.017 0.000 1.080 50 T CA 0.731 62.820 62.100 -0.018 0.000 1.132 50 T CB 0.594 69.452 68.868 -0.016 0.000 1.039 50 T HN 0.802 nan 8.240 nan 0.000 0.543 51 G N 1.144 109.936 108.800 -0.014 0.000 2.631 51 G HA2 0.341 4.301 3.960 -0.000 0.000 0.271 51 G HA3 0.341 4.301 3.960 -0.000 0.000 0.271 51 G C -0.051 174.842 174.900 -0.011 0.000 1.302 51 G CA -0.885 44.207 45.100 -0.013 0.000 1.002 51 G HN 0.887 nan 8.290 nan 0.000 0.519 52 R N -0.865 119.630 120.500 -0.009 0.000 2.234 52 R HA 0.350 4.690 4.340 -0.000 0.000 0.324 52 R C -0.849 175.448 176.300 -0.006 0.000 1.054 52 R CA -0.710 55.386 56.100 -0.008 0.000 0.912 52 R CB 1.050 31.347 30.300 -0.006 0.000 1.030 52 R HN 0.086 nan 8.270 nan 0.000 0.455 53 V N 6.044 125.955 119.914 -0.006 0.000 2.393 53 V HA -0.061 4.059 4.120 -0.000 0.000 0.257 53 V C 1.002 177.094 176.094 -0.003 0.000 1.040 53 V CA 0.031 62.328 62.300 -0.004 0.000 1.097 53 V CB -0.549 31.271 31.823 -0.005 0.000 1.101 53 V HN 0.621 nan 8.190 nan 0.000 0.479 54 L N 4.775 125.996 121.223 -0.002 0.000 2.367 54 L HA 0.124 4.464 4.340 -0.000 0.000 0.215 54 L C 1.867 178.736 176.870 -0.001 0.000 1.197 54 L CA 0.735 55.575 54.840 -0.001 0.000 0.836 54 L CB -0.041 42.018 42.059 -0.001 0.000 1.242 54 L HN 0.579 nan 8.230 nan 0.000 0.553 55 E N -0.030 120.170 120.200 -0.000 0.000 2.204 55 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 55 E C 0.098 176.697 176.600 -0.000 0.000 0.989 55 E CA 1.015 57.415 56.400 0.000 0.000 0.824 55 E CB -0.310 29.390 29.700 0.001 0.000 0.756 55 E HN 0.658 nan 8.360 nan 0.000 0.477 56 N N -0.641 118.059 118.700 -0.001 0.000 2.806 56 N HA 0.214 4.954 4.740 -0.000 0.000 0.315 56 N C 0.779 176.288 175.510 -0.001 0.000 1.738 56 N CA 0.212 53.261 53.050 -0.001 0.000 0.993 56 N CB 0.525 39.012 38.487 -0.001 0.000 1.324 56 N HN 0.025 nan 8.380 nan 0.000 0.493 57 G N 0.015 108.814 108.800 -0.002 0.000 2.230 57 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.270 57 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.270 57 G C -0.141 174.758 174.900 -0.003 0.000 0.987 57 G CA 0.471 45.569 45.100 -0.002 0.000 0.664 57 G HN 0.580 nan 8.290 nan 0.000 0.539 58 Q N 0.143 119.941 119.800 -0.002 0.000 2.296 58 Q HA 0.326 4.666 4.340 -0.000 0.000 0.263 58 Q C 0.466 176.464 176.000 -0.003 0.000 1.026 58 Q CA -0.261 55.540 55.803 -0.003 0.000 0.912 58 Q CB 0.560 29.297 28.738 -0.002 0.000 1.198 58 Q HN 0.385 nan 8.270 nan 0.000 0.407 59 R N 2.164 122.661 120.500 -0.004 0.000 2.429 59 R HA 0.141 4.481 4.340 -0.000 0.000 0.302 59 R C -0.535 175.761 176.300 -0.006 0.000 1.268 59 R CA -0.285 55.812 56.100 -0.006 0.000 1.090 59 R CB 0.063 30.359 30.300 -0.007 0.000 1.102 59 R HN 0.353 nan 8.270 nan 0.000 0.522 60 V N 5.976 125.888 119.914 -0.005 0.000 2.458 60 V HA 0.023 4.143 4.120 -0.000 0.000 0.287 60 V C -1.319 174.771 176.094 -0.006 0.000 1.009 60 V CA -1.100 61.197 62.300 -0.005 0.000 1.091 60 V CB -0.075 31.746 31.823 -0.003 0.000 0.960 60 V HN 0.548 nan 8.190 nan 0.000 0.476 61 P HA 0.143 nan 4.420 nan 0.000 0.269 61 P C -0.386 176.909 177.300 -0.008 0.000 1.215 61 P CA -0.371 62.724 63.100 -0.008 0.000 0.780 61 P CB 0.759 32.455 31.700 -0.007 0.000 0.898 62 L N 2.555 123.772 121.223 -0.011 0.000 2.477 62 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 62 L C 1.658 178.524 176.870 -0.008 0.000 1.157 62 L CA 0.188 55.021 54.840 -0.011 0.000 0.889 62 L CB -0.401 41.648 42.059 -0.017 0.000 1.158 62 L HN 0.390 nan 8.230 nan 0.000 0.473 63 E N 2.169 122.366 120.200 -0.005 0.000 2.533 63 E HA -0.023 4.327 4.350 -0.000 0.000 0.203 63 E C -0.383 176.216 176.600 -0.002 0.000 1.101 63 E CA 0.159 56.558 56.400 -0.002 0.000 0.894 63 E CB 0.006 29.706 29.700 0.001 0.000 0.843 63 E HN 0.363 nan 8.360 nan 0.000 0.552 64 V N 1.684 121.595 119.914 -0.005 0.000 2.540 64 V HA 0.161 4.281 4.120 -0.000 0.000 0.302 64 V C 0.001 176.090 176.094 -0.008 0.000 1.035 64 V CA -0.963 61.334 62.300 -0.005 0.000 0.873 64 V CB 1.978 33.797 31.823 -0.006 0.000 0.992 64 V HN 0.013 nan 8.190 nan 0.000 0.428 65 K N 2.298 122.695 120.400 -0.005 0.000 2.154 65 K HA 0.274 4.594 4.320 -0.000 0.000 0.264 65 K C 0.334 176.928 176.600 -0.009 0.000 1.008 65 K CA -0.451 55.833 56.287 -0.007 0.000 0.937 65 K CB 1.219 33.717 32.500 -0.003 0.000 1.002 65 K HN 0.724 nan 8.250 nan 0.000 0.469 66 E N 1.243 121.435 120.200 -0.013 0.000 1.896 66 E HA -0.014 4.336 4.350 -0.000 0.000 0.276 66 E C 0.077 176.671 176.600 -0.011 0.000 1.171 66 E CA -0.011 56.378 56.400 -0.017 0.000 1.118 66 E CB -0.752 28.935 29.700 -0.022 0.000 1.077 66 E HN 0.856 nan 8.360 nan 0.000 0.452 67 G N 3.373 112.170 108.800 -0.005 0.000 3.268 67 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 67 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 67 G C -0.367 174.539 174.900 0.011 0.000 0.942 67 G CA -0.545 44.557 45.100 0.004 0.000 0.918 67 G HN 0.439 nan 8.290 nan 0.000 0.658 68 D N 0.314 120.720 120.400 0.011 0.000 2.387 68 D HA 0.460 5.100 4.640 -0.000 0.000 0.251 68 D C 0.596 176.913 176.300 0.028 0.000 1.141 68 D CA -0.071 53.939 54.000 0.017 0.000 0.987 68 D CB 1.437 42.246 40.800 0.014 0.000 1.116 68 D HN 0.174 nan 8.370 nan 0.000 0.491 69 I N 1.266 121.855 120.570 0.032 0.000 2.301 69 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 69 I C -0.129 176.022 176.117 0.056 0.000 1.046 69 I CA -0.554 60.773 61.300 0.045 0.000 1.282 69 I CB 0.889 38.909 38.000 0.035 0.000 1.409 69 I HN -0.140 nan 8.210 nan 0.000 0.484 70 V N 6.967 126.934 119.914 0.088 0.000 2.630 70 V HA 0.428 4.548 4.120 -0.000 0.000 0.305 70 V C 0.056 176.256 176.094 0.177 0.000 1.046 70 V CA -0.809 61.563 62.300 0.119 0.000 0.934 70 V CB 2.295 34.191 31.823 0.121 0.000 1.003 70 V HN 0.360 nan 8.190 nan 0.000 0.451 71 V N 4.799 124.795 119.914 0.137 0.000 2.378 71 V HA 0.599 4.719 4.120 -0.000 0.000 0.288 71 V C -0.571 175.592 176.094 0.116 0.000 1.016 71 V CA -0.319 62.017 62.300 0.059 0.000 0.840 71 V CB 0.892 32.712 31.823 -0.005 0.000 0.994 71 V HN 0.791 nan 8.190 nan 0.000 0.431 72 F N 2.548 122.464 119.950 -0.058 0.000 2.603 72 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 72 F C 0.259 175.967 175.800 -0.153 0.000 1.066 72 F CA -1.523 56.418 58.000 -0.098 0.000 0.941 72 F CB 1.674 40.616 39.000 -0.096 0.000 1.291 72 F HN 0.451 nan 8.300 nan 0.000 0.472 73 A N 2.741 125.474 122.820 -0.146 0.000 2.770 73 A HA 0.165 4.485 4.320 -0.000 0.000 0.292 73 A C 1.440 178.731 177.584 -0.489 0.000 1.604 73 A CA -0.050 51.719 52.037 -0.447 0.000 1.271 73 A CB -0.902 17.648 19.000 -0.750 0.000 1.075 73 A HN 0.944 nan 8.150 nan 0.000 0.573 74 K N 1.450 121.592 120.400 -0.431 0.000 2.296 74 K HA -0.357 3.963 4.320 -0.000 0.000 0.206 74 K C 1.328 177.955 176.600 0.045 0.000 1.042 74 K CA 2.493 58.645 56.287 -0.226 0.000 0.934 74 K CB -1.052 31.311 32.500 -0.228 0.000 0.727 74 K HN 0.850 nan 8.250 nan 0.000 0.480 75 Y N 0.968 121.315 120.300 0.077 0.000 2.200 75 Y HA 0.180 4.730 4.550 -0.000 0.000 0.290 75 Y C 1.392 177.350 175.900 0.096 0.000 1.137 75 Y CA 0.142 58.287 58.100 0.074 0.000 1.163 75 Y CB -1.092 37.393 38.460 0.041 0.000 0.988 75 Y HN 0.053 nan 8.280 nan 0.000 0.518 76 G N -0.470 108.355 108.800 0.042 0.000 2.547 76 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 76 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 76 G C -0.092 174.848 174.900 0.066 0.000 1.211 76 G CA -0.255 44.925 45.100 0.133 0.000 0.950 76 G HN 1.100 nan 8.290 nan 0.000 0.504 77 G N -0.911 107.917 108.800 0.046 0.000 3.307 77 G HA2 0.148 4.108 3.960 -0.000 0.000 0.686 77 G HA3 0.148 4.108 3.960 -0.000 0.000 0.686 77 G C 0.011 174.916 174.900 0.010 0.000 0.983 77 G CA -0.217 44.880 45.100 -0.005 0.000 0.804 77 G HN 0.974 nan 8.290 nan 0.000 0.531 78 T N 2.501 117.058 114.554 0.005 0.000 2.855 78 T HA 0.414 4.764 4.350 -0.000 0.000 0.322 78 T C 0.617 175.323 174.700 0.011 0.000 1.088 78 T CA 0.614 62.722 62.100 0.014 0.000 1.104 78 T CB 0.854 69.728 68.868 0.009 0.000 0.996 78 T HN 0.616 nan 8.240 nan 0.000 0.549 79 E N 0.565 120.780 120.200 0.024 0.000 2.312 79 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 79 E C -0.821 175.801 176.600 0.038 0.000 0.894 79 E CA -0.688 55.731 56.400 0.032 0.000 0.773 79 E CB 2.171 31.891 29.700 0.034 0.000 1.241 79 E HN 0.410 nan 8.360 nan 0.000 0.432 80 I N 0.572 121.177 120.570 0.058 0.000 3.066 80 I HA 0.219 4.389 4.170 -0.000 0.000 0.307 80 I C -1.027 175.145 176.117 0.091 0.000 1.366 80 I CA -0.641 60.697 61.300 0.065 0.000 0.972 80 I CB 2.538 40.578 38.000 0.066 0.000 1.307 80 I HN 0.456 nan 8.210 nan 0.000 0.470 81 E N 3.929 124.171 120.200 0.070 0.000 2.244 81 E HA 0.800 5.150 4.350 -0.000 0.000 0.266 81 E C -1.718 174.947 176.600 0.108 0.000 0.914 81 E CA -0.596 55.842 56.400 0.064 0.000 0.794 81 E CB 2.175 31.879 29.700 0.006 0.000 1.210 81 E HN 0.503 nan 8.360 nan 0.000 0.414 82 I N 2.540 123.203 120.570 0.154 0.000 2.610 82 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 82 I C -1.211 174.976 176.117 0.117 0.000 1.163 82 I CA -0.740 60.641 61.300 0.134 0.000 1.044 82 I CB 1.972 40.063 38.000 0.151 0.000 1.251 82 I HN 0.664 nan 8.210 nan 0.000 0.424 83 D N 4.435 124.874 120.400 0.067 0.000 2.686 83 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 83 D C 0.784 177.110 176.300 0.044 0.000 1.160 83 D CA 1.948 55.978 54.000 0.050 0.000 0.645 83 D CB -0.857 39.974 40.800 0.052 0.000 1.039 83 D HN 1.208 nan 8.370 nan 0.000 0.423 84 G N -0.267 108.550 108.800 0.028 0.000 2.368 84 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.290 84 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.290 84 G C -0.288 174.602 174.900 -0.017 0.000 1.098 84 G CA 0.290 45.393 45.100 0.005 0.000 1.073 84 G HN 0.504 nan 8.290 nan 0.000 0.511 85 E N -0.432 119.738 120.200 -0.049 0.000 2.935 85 E HA 0.394 4.744 4.350 -0.000 0.000 0.321 85 E C -0.480 175.901 176.600 -0.366 0.000 1.070 85 E CA -0.212 56.069 56.400 -0.199 0.000 0.882 85 E CB 0.561 30.182 29.700 -0.132 0.000 1.224 85 E HN 0.680 nan 8.360 nan 0.000 0.445 86 E N 2.954 122.856 120.200 -0.497 0.000 2.191 86 E HA 0.695 5.045 4.350 -0.000 0.000 0.274 86 E C -0.767 175.445 176.600 -0.647 0.000 0.948 86 E CA -0.660 55.496 56.400 -0.406 0.000 0.802 86 E CB 1.638 31.237 29.700 -0.169 0.000 1.137 86 E HN 0.348 nan 8.360 nan 0.000 0.397 87 Y N 0.443 120.738 120.300 -0.009 0.000 2.698 87 Y HA 0.564 5.114 4.550 -0.000 0.000 0.332 87 Y C -0.606 175.271 175.900 -0.038 0.000 1.119 87 Y CA -1.335 56.752 58.100 -0.022 0.000 1.109 87 Y CB 1.636 40.077 38.460 -0.031 0.000 1.308 87 Y HN 0.308 nan 8.280 nan 0.000 0.499 88 V N 2.354 122.327 119.914 0.099 0.000 2.483 88 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 88 V C -0.449 175.590 176.094 -0.091 0.000 1.027 88 V CA -0.803 61.481 62.300 -0.027 0.000 0.855 88 V CB 1.542 33.293 31.823 -0.120 0.000 0.995 88 V HN 0.565 nan 8.190 nan 0.000 0.424 89 I N 6.390 126.921 120.570 -0.065 0.000 2.260 89 I HA 0.255 4.425 4.170 -0.000 0.000 0.297 89 I C -0.257 175.794 176.117 -0.110 0.000 1.143 89 I CA 0.247 61.499 61.300 -0.080 0.000 1.271 89 I CB 0.107 38.081 38.000 -0.043 0.000 1.461 89 I HN 0.427 nan 8.210 nan 0.000 0.530 90 L N 4.475 125.596 121.223 -0.170 0.000 2.352 90 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 90 L C 0.582 177.385 176.870 -0.111 0.000 1.034 90 L CA -0.436 54.298 54.840 -0.177 0.000 0.806 90 L CB 1.452 43.316 42.059 -0.326 0.000 1.244 90 L HN 0.393 nan 8.230 nan 0.000 0.447 91 S N -0.547 115.107 115.700 -0.076 0.000 2.690 91 S HA 0.098 4.568 4.470 -0.000 0.000 0.285 91 S C 0.915 175.489 174.600 -0.043 0.000 1.135 91 S CA -0.589 57.583 58.200 -0.047 0.000 1.020 91 S CB 1.208 64.394 63.200 -0.023 0.000 1.159 91 S HN 0.787 nan 8.310 nan 0.000 0.534 92 E N 0.495 120.680 120.200 -0.025 0.000 2.299 92 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 92 E C 1.568 178.166 176.600 -0.003 0.000 0.998 92 E CA 0.393 56.784 56.400 -0.016 0.000 0.851 92 E CB -0.033 29.660 29.700 -0.011 0.000 0.795 92 E HN 0.397 nan 8.360 nan 0.000 0.492 93 R N 1.067 121.567 120.500 0.000 0.000 2.070 93 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 93 R C 1.783 178.091 176.300 0.014 0.000 1.137 93 R CA 1.746 57.853 56.100 0.012 0.000 0.945 93 R CB -0.294 30.017 30.300 0.019 0.000 0.845 93 R HN 0.280 nan 8.270 nan 0.000 0.430 94 D N 1.064 121.465 120.400 0.003 0.000 2.221 94 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 94 D C 0.621 176.951 176.300 0.049 0.000 0.982 94 D CA 0.876 54.878 54.000 0.003 0.000 0.857 94 D CB -0.157 40.627 40.800 -0.027 0.000 0.934 94 D HN 0.175 nan 8.370 nan 0.000 0.475 95 L N 1.414 122.655 121.223 0.031 0.000 2.433 95 L HA 0.109 4.449 4.340 -0.000 0.000 0.275 95 L C 1.537 178.437 176.870 0.050 0.000 1.128 95 L CA -0.291 54.582 54.840 0.056 0.000 0.875 95 L CB 0.936 43.006 42.059 0.018 0.000 1.171 95 L HN -0.144 nan 8.230 nan 0.000 0.463 96 L N 3.404 124.665 121.223 0.063 0.000 2.316 96 L HA 0.406 4.746 4.340 -0.000 0.000 0.207 96 L C 0.866 177.753 176.870 0.029 0.000 1.070 96 L CA 0.417 55.278 54.840 0.036 0.000 0.820 96 L CB 0.049 42.121 42.059 0.022 0.000 0.992 96 L HN 0.805 nan 8.230 nan 0.000 0.466 97 A N -1.049 121.793 122.820 0.037 0.000 2.457 97 A HA 0.679 4.999 4.320 -0.000 0.000 0.305 97 A C -1.717 175.887 177.584 0.034 0.000 1.110 97 A CA -0.438 51.615 52.037 0.027 0.000 0.616 97 A CB 1.097 20.107 19.000 0.017 0.000 1.371 97 A HN -0.247 nan 8.150 nan 0.000 0.525 98 V N -0.133 119.796 119.914 0.024 0.000 2.841 98 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 98 V C -1.329 174.776 176.094 0.019 0.000 1.090 98 V CA -0.491 61.824 62.300 0.026 0.000 0.930 98 V CB 1.659 33.494 31.823 0.021 0.000 1.014 98 V HN 0.711 nan 8.190 nan 0.000 0.425 99 L N 3.384 124.619 121.223 0.020 0.000 2.275 99 L HA 0.633 4.973 4.340 -0.000 0.000 0.288 99 L C 0.023 176.900 176.870 0.012 0.000 1.046 99 L CA 0.430 55.278 54.840 0.014 0.000 0.805 99 L CB 1.284 43.351 42.059 0.013 0.000 1.193 99 L HN 0.760 nan 8.230 nan 0.000 0.426 100 Q N 0.000 119.805 119.800 0.009 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481