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 3dlv_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLNPXXX XXXEELRTFG MIVLESPYGK SKSLKLIAQK IREFRRRSAG DATA SEQUENCE TLVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.002 0.000 0.244 2 G C 0.000 174.851 174.900 -0.082 0.000 0.946 2 G CA 0.000 45.109 45.100 0.014 0.000 0.502 3 R N -0.062 120.398 120.500 -0.067 0.000 2.346 3 R HA 0.722 5.060 4.340 -0.002 0.000 0.311 3 R C -0.924 175.344 176.300 -0.053 0.000 0.983 3 R CA -0.589 55.392 56.100 -0.199 0.000 0.880 3 R CB 0.608 30.835 30.300 -0.122 0.000 1.100 3 R HN 0.696 nan 8.270 nan 0.000 0.453 4 F N 0.361 120.286 119.950 -0.041 0.000 2.779 4 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 4 F C -1.668 174.126 175.800 -0.010 0.000 1.164 4 F CA -1.351 56.633 58.000 -0.025 0.000 0.924 4 F CB 0.834 39.818 39.000 -0.028 0.000 1.348 4 F HN 0.042 nan 8.300 nan 0.000 0.467 5 V N 1.999 122.097 119.914 0.306 0.000 2.532 5 V HA 0.622 4.740 4.120 -0.002 0.000 0.295 5 V C -0.513 175.765 176.094 0.306 0.000 1.041 5 V CA -0.856 61.565 62.300 0.203 0.000 0.926 5 V CB 1.593 33.482 31.823 0.110 0.000 0.992 5 V HN 0.677 nan 8.190 nan 0.000 0.457 6 V N 3.488 123.549 119.914 0.245 0.000 2.417 6 V HA 0.399 4.518 4.120 -0.002 0.000 0.291 6 V C -0.967 175.266 176.094 0.232 0.000 1.024 6 V CA -0.572 61.878 62.300 0.249 0.000 0.861 6 V CB 1.611 33.577 31.823 0.238 0.000 0.985 6 V HN 0.907 nan 8.190 nan 0.000 0.436 7 W N 8.571 129.873 121.300 0.002 0.000 2.471 7 W HA 0.546 5.203 4.660 -0.004 0.000 0.318 7 W C -2.219 174.277 176.519 -0.039 0.000 1.034 7 W CA -2.628 54.684 57.345 -0.056 0.000 1.224 7 W CB 2.152 31.578 29.460 -0.055 0.000 1.335 7 W HN 0.416 nan 8.180 nan 0.000 0.452 8 P HA -0.229 nan 4.420 nan 0.000 0.217 8 P C 1.657 178.709 177.300 -0.414 0.000 1.148 8 P CA 2.310 65.260 63.100 -0.250 0.000 0.834 8 P CB 0.288 31.859 31.700 -0.215 0.000 0.783 9 S N -0.470 114.696 115.700 -0.890 0.000 2.419 9 S HA -0.192 4.276 4.470 -0.002 0.000 0.235 9 S C 1.693 176.001 174.600 -0.486 0.000 1.019 9 S CA 1.155 58.841 58.200 -0.857 0.000 0.982 9 S CB -0.809 61.417 63.200 -1.623 0.000 0.789 9 S HN 0.396 nan 8.310 nan 0.000 0.490 10 E N 0.680 120.677 120.200 -0.337 0.000 2.209 10 E HA -0.139 4.209 4.350 -0.002 0.000 0.196 10 E C 1.219 177.781 176.600 -0.063 0.000 0.993 10 E CA 0.995 57.347 56.400 -0.081 0.000 0.819 10 E CB -0.190 29.545 29.700 0.059 0.000 0.745 10 E HN 0.619 nan 8.360 nan 0.000 0.477 11 L N -1.801 119.372 121.223 -0.083 0.000 3.202 11 L HA 0.448 4.786 4.340 -0.002 0.000 0.278 11 L C -0.203 176.633 176.870 -0.055 0.000 1.268 11 L CA -0.657 54.156 54.840 -0.045 0.000 1.034 11 L CB 0.622 42.673 42.059 -0.013 0.000 1.407 11 L HN -0.267 nan 8.230 nan 0.000 0.581 12 D N 1.009 121.358 120.400 -0.086 0.000 2.359 12 D HA 0.169 4.808 4.640 -0.002 0.000 0.230 12 D C 1.256 177.530 176.300 -0.043 0.000 1.118 12 D CA 0.229 54.185 54.000 -0.073 0.000 0.844 12 D CB 1.915 42.648 40.800 -0.112 0.000 1.059 12 D HN 0.309 nan 8.370 nan 0.000 0.493 13 S N 3.579 119.262 115.700 -0.029 0.000 2.515 13 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 13 S C 1.526 176.117 174.600 -0.015 0.000 0.987 13 S CA 0.328 58.517 58.200 -0.018 0.000 0.936 13 S CB -0.025 63.166 63.200 -0.015 0.000 0.766 13 S HN 0.474 nan 8.310 nan 0.000 0.528 14 R N 0.403 120.892 120.500 -0.018 0.000 2.235 14 R HA 0.300 4.638 4.340 -0.002 0.000 0.213 14 R C 0.318 176.611 176.300 -0.011 0.000 1.059 14 R CA 0.417 56.508 56.100 -0.016 0.000 0.997 14 R CB -0.315 29.974 30.300 -0.018 0.000 0.884 14 R HN 0.401 nan 8.270 nan 0.000 0.462 15 L N 0.609 121.835 121.223 0.004 0.000 2.375 15 L HA 0.285 4.623 4.340 -0.002 0.000 0.268 15 L C 0.565 177.461 176.870 0.042 0.000 1.058 15 L CA -0.855 54.011 54.840 0.044 0.000 0.803 15 L CB 1.590 43.710 42.059 0.102 0.000 1.212 15 L HN 0.079 nan 8.230 nan 0.000 0.451 16 S N 0.576 116.318 115.700 0.068 0.000 2.645 16 S HA 0.320 4.789 4.470 -0.002 0.000 0.266 16 S C 0.888 175.542 174.600 0.089 0.000 1.258 16 S CA -0.711 57.527 58.200 0.063 0.000 0.990 16 S CB 1.301 64.535 63.200 0.056 0.000 0.967 16 S HN 0.590 nan 8.310 nan 0.000 0.556 17 R N 0.689 121.228 120.500 0.064 0.000 2.092 17 R HA -0.046 4.292 4.340 -0.002 0.000 0.231 17 R C 2.275 178.629 176.300 0.090 0.000 1.119 17 R CA 1.358 57.496 56.100 0.063 0.000 0.970 17 R CB -0.408 29.917 30.300 0.042 0.000 0.864 17 R HN 0.765 nan 8.270 nan 0.000 0.440 18 K N 0.192 120.653 120.400 0.102 0.000 2.209 18 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 18 K C 1.230 177.940 176.600 0.183 0.000 1.048 18 K CA 1.308 57.667 56.287 0.120 0.000 0.940 18 K CB -0.017 32.548 32.500 0.109 0.000 0.729 18 K HN 0.161 nan 8.250 nan 0.000 0.451 19 Y N -0.463 119.870 120.300 0.054 0.000 2.457 19 Y HA 0.175 4.723 4.550 -0.003 0.000 0.263 19 Y C 1.015 176.972 175.900 0.096 0.000 1.164 19 Y CA 0.712 58.856 58.100 0.073 0.000 1.274 19 Y CB 0.894 39.376 38.460 0.037 0.000 1.097 19 Y HN 0.299 nan 8.280 nan 0.000 0.523 20 G N 0.275 109.130 108.800 0.091 0.000 2.485 20 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.181 20 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.181 20 G C 0.288 175.207 174.900 0.032 0.000 0.999 20 G CA -0.313 44.841 45.100 0.089 0.000 0.721 20 G HN 0.240 nan 8.290 nan 0.000 0.486 21 R N 0.920 121.425 120.500 0.009 0.000 2.489 21 R HA 0.523 4.861 4.340 -0.002 0.000 0.287 21 R C 1.070 177.379 176.300 0.016 0.000 1.053 21 R CA 0.070 56.164 56.100 -0.009 0.000 1.036 21 R CB 0.070 30.368 30.300 -0.004 0.000 0.966 21 R HN 0.286 nan 8.270 nan 0.000 0.432 22 I N 3.660 124.235 120.570 0.009 0.000 3.445 22 I HA 0.017 4.186 4.170 -0.002 0.000 0.288 22 I C 0.135 176.250 176.117 -0.003 0.000 1.198 22 I CA 0.054 61.359 61.300 0.010 0.000 1.417 22 I CB 0.576 38.582 38.000 0.010 0.000 1.205 22 I HN 0.340 nan 8.210 nan 0.000 0.448 23 V N 3.406 123.315 119.914 -0.008 0.000 2.637 23 V HA 0.114 4.233 4.120 -0.002 0.000 0.296 23 V C -2.055 174.033 176.094 -0.010 0.000 1.046 23 V CA -1.261 61.033 62.300 -0.011 0.000 1.066 23 V CB 0.100 31.916 31.823 -0.011 0.000 0.968 23 V HN 0.034 nan 8.190 nan 0.000 0.483 24 P HA 0.019 nan 4.420 nan 0.000 0.265 24 P C 0.822 178.116 177.300 -0.009 0.000 1.187 24 P CA 0.002 63.097 63.100 -0.009 0.000 0.766 24 P CB 0.328 32.022 31.700 -0.011 0.000 0.820 25 R N 1.764 122.260 120.500 -0.007 0.000 2.103 25 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 25 R C 1.588 177.882 176.300 -0.010 0.000 1.142 25 R CA 2.394 58.490 56.100 -0.008 0.000 0.960 25 R CB -1.476 28.821 30.300 -0.006 0.000 0.858 25 R HN 0.481 nan 8.270 nan 0.000 0.439 26 S N 0.261 115.955 115.700 -0.010 0.000 2.481 26 S HA 0.043 4.511 4.470 -0.002 0.000 0.231 26 S C 1.894 176.486 174.600 -0.014 0.000 0.996 26 S CA 0.654 58.847 58.200 -0.011 0.000 0.942 26 S CB -0.163 63.031 63.200 -0.011 0.000 0.768 26 S HN 0.396 nan 8.310 nan 0.000 0.520 27 I N 1.495 122.057 120.570 -0.014 0.000 2.867 27 I HA 0.237 4.406 4.170 -0.002 0.000 0.265 27 I C 1.596 177.704 176.117 -0.015 0.000 1.162 27 I CA 0.145 61.435 61.300 -0.016 0.000 1.471 27 I CB -0.455 37.535 38.000 -0.017 0.000 1.123 27 I HN 0.286 nan 8.210 nan 0.000 0.440 28 A N 1.744 124.556 122.820 -0.014 0.000 2.507 28 A HA 0.350 4.668 4.320 -0.002 0.000 0.235 28 A C 0.062 177.638 177.584 -0.013 0.000 1.070 28 A CA -0.041 51.987 52.037 -0.015 0.000 0.768 28 A CB 0.075 19.065 19.000 -0.017 0.000 1.011 28 A HN 0.179 nan 8.150 nan 0.000 0.502 29 V N -0.122 119.785 119.914 -0.013 0.000 2.815 29 V HA 0.625 4.743 4.120 -0.002 0.000 0.314 29 V C 0.029 176.116 176.094 -0.013 0.000 1.064 29 V CA -0.913 61.382 62.300 -0.008 0.000 0.952 29 V CB 1.480 33.304 31.823 0.002 0.000 1.020 29 V HN 0.975 nan 8.190 nan 0.000 0.439 30 E N 1.809 122.004 120.200 -0.009 0.000 2.324 30 E HA 0.260 4.609 4.350 -0.002 0.000 0.271 30 E C 0.151 176.744 176.600 -0.012 0.000 1.028 30 E CA 0.368 56.761 56.400 -0.012 0.000 0.890 30 E CB 0.625 30.320 29.700 -0.008 0.000 1.004 30 E HN 1.034 nan 8.360 nan 0.000 0.431 31 S N 3.514 119.201 115.700 -0.022 0.000 3.484 31 S HA -0.114 4.354 4.470 -0.002 0.000 0.384 31 S C -2.421 172.167 174.600 -0.021 0.000 0.932 31 S CA 0.205 58.391 58.200 -0.025 0.000 1.293 31 S CB -1.212 61.980 63.200 -0.014 0.000 0.919 31 S HN 0.586 nan 8.310 nan 0.000 0.540 32 P HA 0.282 nan 4.420 nan 0.000 0.271 32 P C 0.314 177.603 177.300 -0.019 0.000 1.226 32 P CA 0.065 63.157 63.100 -0.014 0.000 0.765 32 P CB 0.535 32.221 31.700 -0.022 0.000 0.835 33 R N 1.849 122.349 120.500 0.000 0.000 2.500 33 R HA 0.245 4.584 4.340 -0.002 0.000 0.277 33 R C 1.437 177.739 176.300 0.003 0.000 1.026 33 R CA -0.842 55.256 56.100 -0.004 0.000 1.058 33 R CB 0.528 30.827 30.300 -0.001 0.000 1.078 33 R HN 0.156 nan 8.270 nan 0.000 0.509 34 V N 2.291 122.204 119.914 -0.003 0.000 2.324 34 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 34 V C 2.740 178.843 176.094 0.016 0.000 1.060 34 V CA 2.593 64.896 62.300 0.005 0.000 1.042 34 V CB -0.870 30.952 31.823 -0.002 0.000 0.650 34 V HN 1.017 nan 8.190 nan 0.000 0.450 35 E N -0.442 119.761 120.200 0.006 0.000 2.153 35 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 35 E C 1.964 178.562 176.600 -0.003 0.000 0.988 35 E CA 1.466 57.863 56.400 -0.004 0.000 0.811 35 E CB -0.536 29.152 29.700 -0.021 0.000 0.746 35 E HN 0.814 nan 8.360 nan 0.000 0.466 36 E N -0.435 119.773 120.200 0.014 0.000 2.072 36 E HA -0.029 4.319 4.350 -0.002 0.000 0.191 36 E C 2.267 178.948 176.600 0.136 0.000 0.985 36 E CA 0.992 57.427 56.400 0.057 0.000 0.801 36 E CB -0.169 29.579 29.700 0.079 0.000 0.750 36 E HN 0.605 nan 8.360 nan 0.000 0.452 37 I N 0.701 121.331 120.570 0.100 0.000 2.252 37 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 37 I C 2.335 178.528 176.117 0.125 0.000 1.102 37 I CA 0.703 62.073 61.300 0.117 0.000 1.385 37 I CB -0.168 37.885 38.000 0.088 0.000 1.064 37 I HN -0.014 nan 8.210 nan 0.000 0.414 38 V N 0.893 120.860 119.914 0.089 0.000 2.295 38 V HA -0.280 3.838 4.120 -0.002 0.000 0.246 38 V C 2.548 178.694 176.094 0.087 0.000 1.049 38 V CA 1.903 64.249 62.300 0.077 0.000 1.024 38 V CB -0.778 31.070 31.823 0.042 0.000 0.648 38 V HN 0.372 nan 8.190 nan 0.000 0.447 39 R N 0.115 120.663 120.500 0.080 0.000 2.081 39 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 39 R C 2.451 178.930 176.300 0.298 0.000 1.131 39 R CA 1.428 57.582 56.100 0.089 0.000 0.960 39 R CB -0.625 29.595 30.300 -0.134 0.000 0.856 39 R HN 0.541 nan 8.270 nan 0.000 0.436 40 A N 1.372 124.438 122.820 0.409 0.000 1.877 40 A HA -0.131 4.187 4.320 -0.002 0.000 0.216 40 A C 2.401 180.000 177.584 0.025 0.000 1.186 40 A CA 1.720 53.904 52.037 0.244 0.000 0.620 40 A CB -0.754 18.330 19.000 0.141 0.000 0.822 40 A HN 0.395 nan 8.150 nan 0.000 0.443 41 A N -0.229 122.631 122.820 0.068 0.000 1.908 41 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 41 A C 1.920 179.463 177.584 -0.068 0.000 1.181 41 A CA 1.807 53.861 52.037 0.029 0.000 0.627 41 A CB -0.582 18.556 19.000 0.229 0.000 0.818 41 A HN 0.652 nan 8.150 nan 0.000 0.445 42 E N -0.828 119.385 120.200 0.021 0.000 2.077 42 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 42 E C 2.061 178.649 176.600 -0.020 0.000 0.989 42 E CA 1.191 57.600 56.400 0.015 0.000 0.800 42 E CB -0.127 29.596 29.700 0.039 0.000 0.746 42 E HN 0.813 nan 8.360 nan 0.000 0.452 43 E N 0.687 120.890 120.200 0.004 0.000 2.150 43 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 43 E C 1.674 178.197 176.600 -0.129 0.000 0.985 43 E CA 0.561 56.954 56.400 -0.012 0.000 0.814 43 E CB 0.098 29.836 29.700 0.064 0.000 0.752 43 E HN 0.221 nan 8.360 nan 0.000 0.466 44 L N 0.433 121.480 121.223 -0.292 0.000 2.599 44 L HA 0.027 4.366 4.340 -0.002 0.000 0.230 44 L C 0.238 176.869 176.870 -0.398 0.000 1.141 44 L CA 0.088 54.638 54.840 -0.482 0.000 0.877 44 L CB 0.178 41.621 42.059 -1.026 0.000 1.009 44 L HN -0.002 nan 8.230 nan 0.000 0.447 45 K N -1.497 118.782 120.400 -0.201 0.000 3.281 45 K HA -0.184 4.134 4.320 -0.002 0.000 0.295 45 K C -0.335 176.336 176.600 0.118 0.000 1.233 45 K CA 0.681 56.950 56.287 -0.030 0.000 0.866 45 K CB -2.556 29.948 32.500 0.006 0.000 1.265 45 K HN 0.085 nan 8.250 nan 0.000 0.482 46 F N 1.365 121.323 119.950 0.014 0.000 2.450 46 F HA 0.254 4.779 4.527 -0.003 0.000 0.339 46 F C 1.442 177.222 175.800 -0.033 0.000 1.146 46 F CA -1.130 56.859 58.000 -0.019 0.000 1.267 46 F CB 0.405 39.406 39.000 0.002 0.000 1.178 46 F HN -0.151 nan 8.300 nan 0.000 0.585 47 K N 1.901 122.380 120.400 0.131 0.000 2.248 47 K HA 0.437 4.756 4.320 -0.002 0.000 0.281 47 K C -1.333 175.277 176.600 0.018 0.000 1.054 47 K CA -0.351 55.962 56.287 0.043 0.000 0.903 47 K CB 0.738 33.234 32.500 -0.007 0.000 1.077 47 K HN 0.424 nan 8.250 nan 0.000 0.474 48 V N 7.207 127.139 119.914 0.029 0.000 2.408 48 V HA 0.047 4.165 4.120 -0.002 0.000 0.267 48 V C 1.346 177.436 176.094 -0.007 0.000 1.047 48 V CA -0.427 61.882 62.300 0.014 0.000 0.937 48 V CB 0.830 32.673 31.823 0.033 0.000 0.999 48 V HN 0.806 nan 8.190 nan 0.000 0.472 49 I N 3.475 124.028 120.570 -0.028 0.000 2.429 49 I HA 0.195 4.363 4.170 -0.002 0.000 0.247 49 I C 1.068 177.178 176.117 -0.011 0.000 1.099 49 I CA 1.074 62.357 61.300 -0.028 0.000 1.422 49 I CB -0.244 37.727 38.000 -0.049 0.000 1.112 49 I HN 0.620 nan 8.210 nan 0.000 0.430 50 R N 0.118 120.614 120.500 -0.006 0.000 2.604 50 R HA 0.597 4.936 4.340 -0.002 0.000 0.270 50 R C -2.036 174.275 176.300 0.017 0.000 1.052 50 R CA -0.295 55.810 56.100 0.009 0.000 0.902 50 R CB 2.437 32.744 30.300 0.012 0.000 1.233 50 R HN -0.171 nan 8.270 nan 0.000 0.455 51 V N 3.260 123.189 119.914 0.025 0.000 2.588 51 V HA 0.492 4.611 4.120 -0.002 0.000 0.304 51 V C -0.758 175.361 176.094 0.042 0.000 1.042 51 V CA -0.779 61.539 62.300 0.029 0.000 0.877 51 V CB 1.864 33.703 31.823 0.026 0.000 0.996 51 V HN 0.715 nan 8.190 nan 0.000 0.425 52 E N 3.338 123.568 120.200 0.051 0.000 2.210 52 E HA 0.547 4.896 4.350 -0.002 0.000 0.266 52 E C -0.984 175.666 176.600 0.083 0.000 0.883 52 E CA -0.448 56.009 56.400 0.096 0.000 0.761 52 E CB 3.143 32.949 29.700 0.176 0.000 1.156 52 E HN 0.788 nan 8.360 nan 0.000 0.412 53 E N 2.484 122.750 120.200 0.110 0.000 2.274 53 E HA 0.229 4.577 4.350 -0.002 0.000 0.269 53 E C -1.784 174.908 176.600 0.154 0.000 0.891 53 E CA -0.523 55.943 56.400 0.111 0.000 0.784 53 E CB 1.387 31.121 29.700 0.057 0.000 1.225 53 E HN 0.217 nan 8.360 nan 0.000 0.412 54 D N 3.952 124.489 120.400 0.228 0.000 2.593 54 D HA 0.315 4.954 4.640 -0.002 0.000 0.251 54 D C -1.413 174.981 176.300 0.157 0.000 1.140 54 D CA -0.468 53.643 54.000 0.186 0.000 0.855 54 D CB 1.040 41.963 40.800 0.206 0.000 1.267 54 D HN 0.251 nan 8.370 nan 0.000 0.532 55 K N 3.358 123.817 120.400 0.100 0.000 2.358 55 K HA 0.504 4.822 4.320 -0.002 0.000 0.260 55 K C -0.761 175.876 176.600 0.062 0.000 0.956 55 K CA -0.789 55.547 56.287 0.082 0.000 0.834 55 K CB 2.283 34.820 32.500 0.062 0.000 1.102 55 K HN 0.345 nan 8.250 nan 0.000 0.431 56 L N 2.149 123.408 121.223 0.060 0.000 2.362 56 L HA 0.322 4.661 4.340 -0.002 0.000 0.275 56 L C -0.049 176.843 176.870 0.038 0.000 0.998 56 L CA -0.358 54.508 54.840 0.043 0.000 0.820 56 L CB 1.515 43.597 42.059 0.038 0.000 1.270 56 L HN 0.854 nan 8.230 nan 0.000 0.415 57 N N 4.010 122.727 118.700 0.029 0.000 2.411 57 N HA 0.548 5.286 4.740 -0.002 0.000 0.282 57 N C -1.790 173.735 175.510 0.025 0.000 1.322 57 N CA 0.444 53.509 53.050 0.025 0.000 0.943 57 N CB -0.769 37.730 38.487 0.019 0.000 1.266 57 N HN 0.772 nan 8.380 nan 0.000 0.486 66 E N 1.035 121.295 120.200 0.100 0.000 2.463 66 E HA 0.229 4.578 4.350 -0.002 0.000 0.201 66 E C 1.755 178.448 176.600 0.155 0.000 1.045 66 E CA 1.314 57.797 56.400 0.139 0.000 0.872 66 E CB -0.289 29.533 29.700 0.204 0.000 0.797 66 E HN 0.898 nan 8.360 nan 0.000 0.538 67 L N 0.445 121.746 121.223 0.131 0.000 2.700 67 L HA 0.447 4.785 4.340 -0.002 0.000 0.234 67 L C 2.447 179.389 176.870 0.120 0.000 1.156 67 L CA 0.849 55.772 54.840 0.138 0.000 0.946 67 L CB -1.576 40.547 42.059 0.106 0.000 1.216 67 L HN 0.360 nan 8.230 nan 0.000 0.493 68 R N -0.307 120.255 120.500 0.104 0.000 2.115 68 R HA 0.100 4.438 4.340 -0.002 0.000 0.230 68 R C 1.240 177.604 176.300 0.105 0.000 1.111 68 R CA 1.802 57.954 56.100 0.086 0.000 0.976 68 R CB -0.888 29.452 30.300 0.067 0.000 0.870 68 R HN 0.587 nan 8.270 nan 0.000 0.445 69 T N -0.542 114.091 114.554 0.132 0.000 2.841 69 T HA 0.607 4.956 4.350 -0.002 0.000 0.283 69 T C -1.700 173.146 174.700 0.243 0.000 1.000 69 T CA -0.409 61.781 62.100 0.150 0.000 0.977 69 T CB 1.147 70.072 68.868 0.094 0.000 0.979 69 T HN 0.334 nan 8.240 nan 0.000 0.446 70 F N 1.629 121.632 119.950 0.088 0.000 2.547 70 F HA 0.735 5.259 4.527 -0.004 0.000 0.316 70 F C -0.217 175.652 175.800 0.116 0.000 1.121 70 F CA -0.255 57.818 58.000 0.121 0.000 0.911 70 F CB 1.664 40.720 39.000 0.093 0.000 1.179 70 F HN 0.723 nan 8.300 nan 0.000 0.443 71 G N 6.948 115.390 108.800 -0.597 0.000 2.753 71 G HA2 0.652 4.611 3.960 -0.002 0.000 0.297 71 G HA3 0.652 4.611 3.960 -0.002 0.000 0.297 71 G C -2.027 172.614 174.900 -0.431 0.000 1.430 71 G CA -0.922 43.946 45.100 -0.387 0.000 1.040 71 G HN 0.487 nan 8.290 nan 0.000 0.530 72 M N 1.481 120.920 119.600 -0.268 0.000 2.421 72 M HA 0.509 4.988 4.480 -0.002 0.000 0.287 72 M C -1.566 174.728 176.300 -0.011 0.000 1.183 72 M CA -0.685 54.548 55.300 -0.112 0.000 0.916 72 M CB 1.998 34.526 32.600 -0.120 0.000 1.701 72 M HN 0.350 nan 8.290 nan 0.000 0.470 73 I N 2.162 122.753 120.570 0.035 0.000 2.447 73 I HA 0.483 4.651 4.170 -0.002 0.000 0.287 73 I C -0.371 175.766 176.117 0.034 0.000 1.023 73 I CA -0.661 60.663 61.300 0.040 0.000 1.083 73 I CB 2.025 40.061 38.000 0.059 0.000 1.245 73 I HN 0.361 nan 8.210 nan 0.000 0.434 74 V N 7.083 126.999 119.914 0.003 0.000 2.406 74 V HA 0.472 4.590 4.120 -0.002 0.000 0.272 74 V C 0.117 176.149 176.094 -0.104 0.000 1.043 74 V CA -0.400 61.874 62.300 -0.043 0.000 0.915 74 V CB 0.883 32.686 31.823 -0.033 0.000 0.988 74 V HN 0.472 nan 8.190 nan 0.000 0.466 75 L N 4.138 125.212 121.223 -0.248 0.000 2.323 75 L HA 0.667 5.006 4.340 -0.002 0.000 0.265 75 L C -0.205 176.345 176.870 -0.534 0.000 1.012 75 L CA -0.665 53.974 54.840 -0.335 0.000 0.820 75 L CB 2.614 44.458 42.059 -0.360 0.000 1.334 75 L HN 0.547 nan 8.230 nan 0.000 0.427 76 E N 1.084 121.058 120.200 -0.377 0.000 2.165 76 E HA 0.422 4.770 4.350 -0.002 0.000 0.266 76 E C -1.274 175.091 176.600 -0.391 0.000 0.889 76 E CA -0.255 55.915 56.400 -0.384 0.000 0.756 76 E CB 2.412 31.991 29.700 -0.203 0.000 1.131 76 E HN 0.448 nan 8.360 nan 0.000 0.411 77 S N 2.954 118.362 115.700 -0.487 0.000 2.542 77 S HA 0.455 4.924 4.470 -0.002 0.000 0.293 77 S C -2.195 172.191 174.600 -0.358 0.000 1.089 77 S CA -1.743 56.114 58.200 -0.573 0.000 0.961 77 S CB 1.309 63.944 63.200 -0.943 0.000 1.062 77 S HN 0.182 nan 8.310 nan 0.000 0.483 78 P HA 0.109 nan 4.420 nan 0.000 0.230 78 P C -0.815 176.229 177.300 -0.427 0.000 1.158 78 P CA 0.957 63.767 63.100 -0.482 0.000 0.769 78 P CB -0.128 31.152 31.700 -0.700 0.000 0.807 79 Y N -0.970 119.323 120.300 -0.012 0.000 2.567 79 Y HA 0.624 5.172 4.550 -0.003 0.000 0.333 79 Y C 1.580 177.488 175.900 0.013 0.000 1.106 79 Y CA -1.733 56.374 58.100 0.012 0.000 1.157 79 Y CB -0.157 38.328 38.460 0.041 0.000 1.277 79 Y HN -0.256 nan 8.280 nan 0.000 0.490 80 G N 0.329 109.222 108.800 0.155 0.000 2.699 80 G HA2 0.063 4.021 3.960 -0.002 0.000 0.246 80 G HA3 0.063 4.021 3.960 -0.002 0.000 0.246 80 G C 0.774 175.584 174.900 -0.150 0.000 1.219 80 G CA -0.376 44.731 45.100 0.013 0.000 0.866 80 G HN 0.806 nan 8.290 nan 0.000 0.572 81 K N -0.391 119.745 120.400 -0.439 0.000 2.057 81 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 81 K C 2.679 179.036 176.600 -0.405 0.000 1.050 81 K CA 1.663 57.409 56.287 -0.901 0.000 0.935 81 K CB -0.297 31.579 32.500 -1.040 0.000 0.715 81 K HN 0.436 nan 8.250 nan 0.000 0.439 82 S N 0.779 116.343 115.700 -0.227 0.000 2.359 82 S HA -0.204 4.264 4.470 -0.002 0.000 0.224 82 S C 2.014 176.573 174.600 -0.068 0.000 1.035 82 S CA 1.783 59.911 58.200 -0.120 0.000 1.018 82 S CB -0.241 62.910 63.200 -0.082 0.000 0.876 82 S HN 0.415 nan 8.310 nan 0.000 0.448 83 K N 0.227 120.597 120.400 -0.050 0.000 2.057 83 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 83 K C 2.262 178.893 176.600 0.051 0.000 1.050 83 K CA 1.489 57.765 56.287 -0.018 0.000 0.935 83 K CB -0.368 32.113 32.500 -0.033 0.000 0.715 83 K HN 0.376 nan 8.250 nan 0.000 0.439 84 S N 1.426 117.183 115.700 0.095 0.000 2.370 84 S HA -0.118 4.351 4.470 -0.002 0.000 0.226 84 S C 1.842 176.591 174.600 0.247 0.000 1.033 84 S CA 1.231 59.583 58.200 0.254 0.000 1.011 84 S CB -0.241 63.068 63.200 0.182 0.000 0.852 84 S HN 0.268 nan 8.310 nan 0.000 0.457 85 L N 1.073 122.353 121.223 0.095 0.000 2.046 85 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 85 L C 2.435 179.345 176.870 0.066 0.000 1.077 85 L CA 1.258 56.148 54.840 0.082 0.000 0.747 85 L CB -0.467 41.598 42.059 0.010 0.000 0.896 85 L HN 0.275 nan 8.230 nan 0.000 0.432 86 K N 0.146 120.568 120.400 0.038 0.000 2.057 86 K HA -0.149 4.169 4.320 -0.002 0.000 0.207 86 K C 2.085 178.697 176.600 0.020 0.000 1.049 86 K CA 1.160 57.456 56.287 0.015 0.000 0.931 86 K CB -0.222 32.273 32.500 -0.009 0.000 0.714 86 K HN 0.243 nan 8.250 nan 0.000 0.440 87 L N 0.800 122.056 121.223 0.056 0.000 2.056 87 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 87 L C 2.371 179.252 176.870 0.019 0.000 1.078 87 L CA 1.034 55.897 54.840 0.038 0.000 0.749 87 L CB -0.418 41.705 42.059 0.107 0.000 0.901 87 L HN 0.159 nan 8.230 nan 0.000 0.433 88 I N 0.002 120.631 120.570 0.099 0.000 2.179 88 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 88 I C 2.849 178.973 176.117 0.012 0.000 1.088 88 I CA 1.227 62.571 61.300 0.074 0.000 1.357 88 I CB -0.472 37.632 38.000 0.173 0.000 1.051 88 I HN 0.211 nan 8.210 nan 0.000 0.409 89 A N 0.271 123.103 122.820 0.019 0.000 1.908 89 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 89 A C 2.236 179.798 177.584 -0.038 0.000 1.181 89 A CA 1.829 53.864 52.037 -0.004 0.000 0.627 89 A CB -0.706 18.293 19.000 -0.001 0.000 0.818 89 A HN 0.501 nan 8.150 nan 0.000 0.445 90 Q N -1.060 118.708 119.800 -0.053 0.000 2.084 90 Q HA -0.195 4.144 4.340 -0.002 0.000 0.202 90 Q C 2.200 178.110 176.000 -0.150 0.000 0.978 90 Q CA 1.644 57.398 55.803 -0.082 0.000 0.844 90 Q CB -0.175 28.518 28.738 -0.074 0.000 0.898 90 Q HN 0.500 nan 8.270 nan 0.000 0.426 91 K N 1.271 121.545 120.400 -0.210 0.000 2.057 91 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 91 K C 1.670 177.927 176.600 -0.571 0.000 1.049 91 K CA 1.240 57.265 56.287 -0.436 0.000 0.931 91 K CB -0.283 31.939 32.500 -0.463 0.000 0.714 91 K HN 0.174 nan 8.250 nan 0.000 0.440 92 I N 0.074 120.502 120.570 -0.237 0.000 2.226 92 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 92 I C 2.569 178.702 176.117 0.026 0.000 1.100 92 I CA 1.318 62.627 61.300 0.015 0.000 1.374 92 I CB -0.294 37.762 38.000 0.095 0.000 1.057 92 I HN 0.224 nan 8.210 nan 0.000 0.413 93 R N 1.221 121.702 120.500 -0.032 0.000 2.091 93 R HA -0.253 4.086 4.340 -0.002 0.000 0.238 93 R C 2.249 178.539 176.300 -0.016 0.000 1.136 93 R CA 2.015 58.107 56.100 -0.013 0.000 0.959 93 R CB -0.266 30.017 30.300 -0.029 0.000 0.856 93 R HN 0.401 nan 8.270 nan 0.000 0.437 94 E N -0.515 119.633 120.200 -0.087 0.000 2.072 94 E HA -0.193 4.155 4.350 -0.002 0.000 0.191 94 E C 1.638 178.252 176.600 0.022 0.000 0.985 94 E CA 1.090 57.441 56.400 -0.081 0.000 0.801 94 E CB -0.102 29.493 29.700 -0.174 0.000 0.750 94 E HN 0.274 nan 8.360 nan 0.000 0.452 95 F N 1.366 121.308 119.950 -0.014 0.000 2.065 95 F HA -0.174 4.355 4.527 0.003 0.000 0.298 95 F C 2.589 178.383 175.800 -0.010 0.000 1.112 95 F CA 1.494 59.486 58.000 -0.013 0.000 1.212 95 F CB -0.804 38.189 39.000 -0.013 0.000 0.975 95 F HN 0.004 nan 8.300 nan 0.000 0.476 96 R N -0.465 120.163 120.500 0.214 0.000 2.081 96 R HA -0.108 4.230 4.340 -0.002 0.000 0.235 96 R C 2.352 178.694 176.300 0.070 0.000 1.131 96 R CA 1.134 57.299 56.100 0.109 0.000 0.960 96 R CB -0.307 30.040 30.300 0.079 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.436 97 R N 0.262 120.798 120.500 0.060 0.000 2.081 97 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 97 R C 2.384 178.708 176.300 0.040 0.000 1.131 97 R CA 1.414 57.536 56.100 0.037 0.000 0.960 97 R CB -0.280 30.033 30.300 0.022 0.000 0.856 97 R HN 0.186 nan 8.270 nan 0.000 0.436 98 R N 0.447 120.984 120.500 0.060 0.000 2.083 98 R HA -0.131 4.207 4.340 -0.002 0.000 0.237 98 R C 2.154 178.479 176.300 0.042 0.000 1.137 98 R CA 2.129 58.263 56.100 0.057 0.000 0.951 98 R CB -0.149 30.205 30.300 0.091 0.000 0.851 98 R HN 0.065 nan 8.270 nan 0.000 0.434 99 S N 0.261 115.989 115.700 0.046 0.000 2.348 99 S HA -0.106 4.362 4.470 -0.002 0.000 0.221 99 S C 1.996 176.605 174.600 0.016 0.000 1.033 99 S CA 1.182 59.396 58.200 0.023 0.000 1.010 99 S CB -0.264 62.945 63.200 0.015 0.000 0.891 99 S HN 0.593 nan 8.310 nan 0.000 0.442 100 A N 0.580 123.412 122.820 0.019 0.000 1.933 100 A HA 0.277 4.596 4.320 -0.002 0.000 0.218 100 A C 1.997 179.588 177.584 0.011 0.000 1.175 100 A CA 1.554 53.599 52.037 0.013 0.000 0.628 100 A CB -1.306 17.703 19.000 0.014 0.000 0.814 100 A HN 1.115 nan 8.150 nan 0.000 0.444 101 G N -2.007 106.801 108.800 0.014 0.000 2.168 101 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.257 101 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.257 101 G C 0.388 175.293 174.900 0.008 0.000 0.997 101 G CA 1.353 46.459 45.100 0.011 0.000 0.708 101 G HN 1.573 nan 8.290 nan 0.000 0.520 102 T N -2.031 112.528 114.554 0.008 0.000 2.889 102 T HA 0.545 4.894 4.350 -0.002 0.000 0.315 102 T C 0.939 175.642 174.700 0.005 0.000 1.291 102 T CA 0.145 62.248 62.100 0.005 0.000 1.028 102 T CB 1.561 70.432 68.868 0.004 0.000 1.235 102 T HN 0.558 nan 8.240 nan 0.000 0.491 103 L N 3.735 124.960 121.223 0.003 0.000 2.127 103 L HA 0.671 5.010 4.340 -0.002 0.000 0.203 103 L C 0.556 177.427 176.870 0.002 0.000 1.080 103 L CA 1.219 56.060 54.840 0.002 0.000 0.768 103 L CB -0.064 41.995 42.059 0.000 0.000 0.924 103 L HN 0.683 nan 8.230 nan 0.000 0.444 104 V N -0.147 119.767 119.914 0.001 0.000 2.483 104 V HA 0.686 4.805 4.120 -0.002 0.000 0.297 104 V C -0.790 175.304 176.094 0.001 0.000 1.027 104 V CA -0.780 61.521 62.300 0.001 0.000 0.855 104 V CB 0.185 32.008 31.823 -0.000 0.000 0.995 104 V HN 0.243 nan 8.190 nan 0.000 0.424 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.101 63.100 0.001 0.000 0.800 105 P CB 0.000 31.700 31.700 0.000 0.000 0.726