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 3iab_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVYYNEISRD LDISSSTQCL RFLKETVIPS LANNGNNSTS IQYHGISKND DATA SEQUENCE NIKKSVNKLD KQINXADRSL GLQQVVCIFS YGPHIQKXLS ILEIFKKGYI DATA SEQUENCE KNNKKIYQWN KLTSFDIKXX XXXXXQEERL KVPILVTXVS DSEIIDLNLH DATA SEQUENCE SFTKQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.933 174.900 0.056 0.000 0.946 4 G CA 0.000 45.100 45.100 0.001 0.000 0.502 5 V N 0.173 120.032 119.914 -0.090 0.000 2.547 5 V HA 0.653 4.773 4.120 -0.000 0.000 0.299 5 V C -1.088 174.959 176.094 -0.077 0.000 1.040 5 V CA -0.508 61.773 62.300 -0.032 0.000 0.913 5 V CB 1.137 32.816 31.823 -0.239 0.000 0.992 5 V HN 0.595 nan 8.190 nan 0.000 0.449 6 Y N 3.029 123.380 120.300 0.084 0.000 2.409 6 Y HA 0.608 5.158 4.550 -0.000 0.000 0.343 6 Y C -0.758 175.317 175.900 0.291 0.000 0.973 6 Y CA -0.655 57.524 58.100 0.132 0.000 1.064 6 Y CB 2.077 40.586 38.460 0.083 0.000 1.207 6 Y HN 0.656 nan 8.280 nan 0.000 0.452 7 Y N 2.761 123.218 120.300 0.263 0.000 2.425 7 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 7 Y C 0.138 176.147 175.900 0.181 0.000 0.969 7 Y CA -1.725 56.518 58.100 0.238 0.000 1.052 7 Y CB 1.335 39.996 38.460 0.336 0.000 1.215 7 Y HN 0.788 nan 8.280 nan 0.000 0.451 8 N N 4.148 122.427 118.700 -0.702 0.000 2.714 8 N HA -0.269 4.471 4.740 -0.000 0.000 0.252 8 N C -0.008 175.422 175.510 -0.133 0.000 1.014 8 N CA 1.741 54.493 53.050 -0.497 0.000 0.735 8 N CB -0.746 37.388 38.487 -0.587 0.000 0.924 8 N HN 0.936 nan 8.380 nan 0.000 0.540 9 E N -2.935 117.250 120.200 -0.026 0.000 3.799 9 E HA -0.267 4.083 4.350 -0.000 0.000 0.320 9 E C -0.494 176.219 176.600 0.187 0.000 0.760 9 E CA 1.392 57.832 56.400 0.066 0.000 1.153 9 E CB -1.067 28.641 29.700 0.013 0.000 1.589 9 E HN 0.619 nan 8.360 nan 0.000 0.448 10 I N 0.828 121.507 120.570 0.181 0.000 2.377 10 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 10 I C 0.569 176.735 176.117 0.083 0.000 0.987 10 I CA -0.435 60.960 61.300 0.159 0.000 1.185 10 I CB 1.834 39.902 38.000 0.113 0.000 1.341 10 I HN -0.105 nan 8.210 nan 0.000 0.455 11 S N 6.092 121.705 115.700 -0.146 0.000 2.560 11 S HA 0.334 4.804 4.470 -0.000 0.000 0.284 11 S C -0.225 174.206 174.600 -0.281 0.000 1.327 11 S CA -0.298 57.540 58.200 -0.603 0.000 1.055 11 S CB 0.079 62.879 63.200 -0.666 0.000 0.868 11 S HN 0.438 nan 8.310 nan 0.000 0.506 12 R N 2.778 123.086 120.500 -0.320 0.000 2.795 12 R HA 0.283 4.623 4.340 -0.000 0.000 0.275 12 R C -1.258 174.879 176.300 -0.271 0.000 0.981 12 R CA -0.848 55.105 56.100 -0.245 0.000 0.917 12 R CB 0.917 31.001 30.300 -0.361 0.000 1.202 12 R HN 0.624 nan 8.270 nan 0.000 0.469 13 D N 2.896 123.174 120.400 -0.203 0.000 2.508 13 D HA 0.248 4.888 4.640 -0.000 0.000 0.224 13 D C -0.652 175.519 176.300 -0.215 0.000 1.171 13 D CA 0.168 54.065 54.000 -0.172 0.000 1.006 13 D CB -0.184 40.555 40.800 -0.101 0.000 1.073 13 D HN 0.288 nan 8.370 nan 0.000 0.513 14 L N 1.722 122.783 121.223 -0.269 0.000 2.393 14 L HA 0.347 4.687 4.340 -0.000 0.000 0.260 14 L C -0.568 176.157 176.870 -0.242 0.000 1.002 14 L CA -1.036 53.617 54.840 -0.312 0.000 0.818 14 L CB 2.515 44.254 42.059 -0.534 0.000 1.369 14 L HN -0.011 nan 8.230 nan 0.000 0.412 15 D N 1.824 122.104 120.400 -0.200 0.000 2.453 15 D HA 0.271 4.911 4.640 -0.000 0.000 0.238 15 D C 0.962 177.184 176.300 -0.130 0.000 1.088 15 D CA -0.445 53.474 54.000 -0.135 0.000 0.854 15 D CB 1.163 41.917 40.800 -0.077 0.000 1.076 15 D HN 0.284 nan 8.370 nan 0.000 0.533 16 I N 2.486 122.978 120.570 -0.131 0.000 2.236 16 I HA -0.285 3.885 4.170 -0.000 0.000 0.249 16 I C 2.139 178.327 176.117 0.118 0.000 1.102 16 I CA 1.388 62.661 61.300 -0.045 0.000 1.365 16 I CB -0.982 37.014 38.000 -0.006 0.000 1.051 16 I HN 0.493 nan 8.210 nan 0.000 0.420 17 S N -0.987 114.751 115.700 0.064 0.000 2.419 17 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 17 S C 1.389 176.055 174.600 0.109 0.000 1.016 17 S CA 0.510 58.761 58.200 0.085 0.000 0.974 17 S CB -0.424 62.799 63.200 0.039 0.000 0.786 17 S HN 0.357 nan 8.310 nan 0.000 0.492 18 S N 1.755 117.499 115.700 0.074 0.000 2.399 18 S HA 0.400 4.870 4.470 -0.000 0.000 0.301 18 S C 1.252 175.914 174.600 0.104 0.000 1.093 18 S CA -0.166 58.071 58.200 0.061 0.000 1.077 18 S CB 0.555 63.759 63.200 0.006 0.000 0.980 18 S HN 0.582 nan 8.310 nan 0.000 0.494 19 S N 4.073 119.845 115.700 0.119 0.000 2.368 19 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 19 S C 1.867 176.493 174.600 0.042 0.000 1.029 19 S CA 1.503 59.753 58.200 0.083 0.000 0.988 19 S CB -1.144 61.952 63.200 -0.173 0.000 0.838 19 S HN 0.691 nan 8.310 nan 0.000 0.462 20 T N 2.228 116.791 114.554 0.015 0.000 2.624 20 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 20 T C 1.960 176.668 174.700 0.014 0.000 1.041 20 T CA 2.088 64.192 62.100 0.008 0.000 1.159 20 T CB -0.548 68.321 68.868 0.002 0.000 0.863 20 T HN 0.622 nan 8.240 nan 0.000 0.434 21 Q N -0.649 119.152 119.800 0.001 0.000 2.083 21 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 21 Q C 2.478 178.464 176.000 -0.022 0.000 0.969 21 Q CA 1.409 57.202 55.803 -0.017 0.000 0.838 21 Q CB -0.238 28.471 28.738 -0.048 0.000 0.900 21 Q HN 0.539 nan 8.270 nan 0.000 0.436 22 C N 0.073 119.326 119.300 -0.078 0.000 2.457 22 C HA 0.002 4.462 4.460 -0.000 0.000 0.278 22 C C 2.491 177.486 174.990 0.009 0.000 1.309 22 C CA 0.219 59.119 59.018 -0.197 0.000 1.735 22 C CB -0.825 26.518 27.740 -0.662 0.000 1.992 22 C HN 0.526 nan 8.230 nan 0.000 0.493 23 L N 0.431 121.713 121.223 0.098 0.000 2.093 23 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 23 L C 2.845 179.866 176.870 0.253 0.000 1.085 23 L CA 1.341 56.334 54.840 0.257 0.000 0.755 23 L CB -0.641 41.524 42.059 0.177 0.000 0.904 23 L HN 0.330 nan 8.230 nan 0.000 0.435 24 R N -0.082 120.497 120.500 0.131 0.000 2.073 24 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 24 R C 2.407 178.725 176.300 0.029 0.000 1.134 24 R CA 1.780 57.918 56.100 0.063 0.000 0.952 24 R CB -0.384 29.939 30.300 0.038 0.000 0.850 24 R HN 0.242 nan 8.270 nan 0.000 0.433 25 F N 1.222 121.138 119.950 -0.058 0.000 2.126 25 F HA -0.196 4.331 4.527 0.000 0.000 0.299 25 F C 1.759 177.485 175.800 -0.123 0.000 1.096 25 F CA 1.436 59.388 58.000 -0.080 0.000 1.255 25 F CB -0.150 38.814 39.000 -0.060 0.000 0.997 25 F HN 0.002 nan 8.300 nan 0.000 0.479 26 L N 0.406 121.600 121.223 -0.048 0.000 1.989 26 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 26 L C 2.649 179.235 176.870 -0.474 0.000 1.071 26 L CA 2.081 56.777 54.840 -0.240 0.000 0.749 26 L CB -0.841 41.244 42.059 0.043 0.000 0.890 26 L HN 0.153 nan 8.230 nan 0.000 0.431 27 K N 0.305 120.435 120.400 -0.451 0.000 2.026 27 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 27 K C 1.883 178.182 176.600 -0.502 0.000 1.048 27 K CA 1.598 57.521 56.287 -0.607 0.000 0.929 27 K CB 0.061 32.296 32.500 -0.441 0.000 0.713 27 K HN 0.346 nan 8.250 nan 0.000 0.439 28 E N -1.078 118.890 120.200 -0.387 0.000 2.299 28 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 28 E C 1.168 177.559 176.600 -0.350 0.000 0.998 28 E CA 1.106 57.313 56.400 -0.321 0.000 0.851 28 E CB 0.504 30.074 29.700 -0.216 0.000 0.795 28 E HN 0.340 nan 8.360 nan 0.000 0.492 29 T N -0.632 113.603 114.554 -0.531 0.000 3.221 29 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 29 T C 1.997 176.405 174.700 -0.486 0.000 0.988 29 T CA -0.034 61.724 62.100 -0.570 0.000 1.163 29 T CB -0.068 68.208 68.868 -0.987 0.000 1.098 29 T HN -0.110 nan 8.240 nan 0.000 0.422 30 V N 3.010 122.533 119.914 -0.651 0.000 2.270 30 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 30 V C 2.538 178.503 176.094 -0.215 0.000 1.043 30 V CA 1.318 63.341 62.300 -0.461 0.000 1.014 30 V CB -0.614 30.852 31.823 -0.594 0.000 0.645 30 V HN 0.410 nan 8.190 nan 0.000 0.447 31 I N 0.256 120.684 120.570 -0.236 0.000 2.179 31 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 31 I C 0.072 176.169 176.117 -0.033 0.000 1.088 31 I CA 1.724 62.968 61.300 -0.094 0.000 1.357 31 I CB -2.967 34.989 38.000 -0.073 0.000 1.051 31 I HN 0.352 nan 8.210 nan 0.000 0.409 32 P HA -0.114 nan 4.420 nan 0.000 0.218 32 P C 1.958 179.245 177.300 -0.022 0.000 1.149 32 P CA 1.433 64.506 63.100 -0.045 0.000 0.817 32 P CB -0.040 31.610 31.700 -0.084 0.000 0.785 33 S N -1.809 113.876 115.700 -0.025 0.000 2.537 33 S HA -0.048 4.422 4.470 -0.000 0.000 0.240 33 S C 1.313 175.950 174.600 0.063 0.000 0.981 33 S CA 0.909 59.125 58.200 0.027 0.000 0.948 33 S CB -0.787 62.451 63.200 0.064 0.000 0.759 33 S HN 0.020 nan 8.310 nan 0.000 0.531 34 L N -0.528 120.736 121.223 0.069 0.000 2.854 34 L HA 0.545 4.885 4.340 -0.000 0.000 0.249 34 L C 0.396 177.306 176.870 0.068 0.000 1.091 34 L CA 0.116 55.032 54.840 0.128 0.000 0.935 34 L CB 0.371 42.583 42.059 0.253 0.000 1.367 34 L HN 0.229 nan 8.230 nan 0.000 0.524 35 A N 0.422 123.248 122.820 0.010 0.000 2.402 35 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 35 A C -1.328 176.229 177.584 -0.045 0.000 1.051 35 A CA -0.401 51.599 52.037 -0.062 0.000 0.716 35 A CB 0.648 19.567 19.000 -0.136 0.000 1.223 35 A HN 0.103 nan 8.150 nan 0.000 0.425 36 N N 1.660 120.328 118.700 -0.053 0.000 2.437 36 N HA 0.247 4.987 4.740 -0.000 0.000 0.259 36 N C 0.564 176.040 175.510 -0.057 0.000 0.983 36 N CA -0.348 52.677 53.050 -0.042 0.000 0.937 36 N CB 1.324 39.791 38.487 -0.032 0.000 1.122 36 N HN 0.800 nan 8.380 nan 0.000 0.499 37 N N 1.545 120.219 118.700 -0.043 0.000 2.353 37 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 37 N C 1.361 176.849 175.510 -0.037 0.000 1.098 37 N CA -0.020 53.001 53.050 -0.048 0.000 0.872 37 N CB 0.317 38.787 38.487 -0.029 0.000 0.970 37 N HN 0.611 nan 8.380 nan 0.000 0.467 38 G N 1.294 110.077 108.800 -0.029 0.000 2.394 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 38 G C 1.218 176.102 174.900 -0.027 0.000 1.165 38 G CA 0.749 45.835 45.100 -0.024 0.000 0.784 38 G HN 0.547 nan 8.290 nan 0.000 0.535 39 N N 0.648 119.328 118.700 -0.033 0.000 2.398 39 N HA 0.088 4.828 4.740 -0.000 0.000 0.188 39 N C 0.415 175.901 175.510 -0.039 0.000 1.122 39 N CA 0.430 53.460 53.050 -0.033 0.000 0.866 39 N CB -0.072 38.396 38.487 -0.033 0.000 0.970 39 N HN 0.519 nan 8.380 nan 0.000 0.462 40 N N -1.402 117.270 118.700 -0.047 0.000 2.761 40 N HA 0.267 5.007 4.740 -0.000 0.000 0.283 40 N C -0.521 174.958 175.510 -0.052 0.000 1.377 40 N CA -0.680 52.337 53.050 -0.055 0.000 0.791 40 N CB 0.727 39.167 38.487 -0.077 0.000 1.540 40 N HN -0.007 nan 8.380 nan 0.000 0.539 41 S N -2.462 113.205 115.700 -0.056 0.000 2.618 41 S HA 0.181 4.651 4.470 -0.000 0.000 0.242 41 S C -0.032 174.538 174.600 -0.051 0.000 0.972 41 S CA -0.405 57.768 58.200 -0.045 0.000 1.004 41 S CB -1.700 61.477 63.200 -0.038 0.000 0.778 41 S HN 0.791 nan 8.310 nan 0.000 0.459 42 T N -1.018 113.496 114.554 -0.067 0.000 2.929 42 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 42 T C -0.300 174.364 174.700 -0.060 0.000 1.014 42 T CA -0.729 61.325 62.100 -0.078 0.000 1.051 42 T CB 1.676 70.471 68.868 -0.122 0.000 1.028 42 T HN 0.094 nan 8.240 nan 0.000 0.485 43 S N 2.117 117.784 115.700 -0.055 0.000 2.622 43 S HA 0.460 4.930 4.470 -0.000 0.000 0.283 43 S C -0.324 174.237 174.600 -0.065 0.000 1.197 43 S CA -0.926 57.250 58.200 -0.040 0.000 1.146 43 S CB -0.619 62.571 63.200 -0.015 0.000 1.007 43 S HN 0.641 nan 8.310 nan 0.000 0.478 44 I N 4.578 125.092 120.570 -0.093 0.000 2.352 44 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 44 I C 0.160 176.166 176.117 -0.185 0.000 1.036 44 I CA -0.430 60.748 61.300 -0.204 0.000 1.336 44 I CB 0.912 38.711 38.000 -0.334 0.000 1.407 44 I HN 0.398 nan 8.210 nan 0.000 0.497 45 Q N 6.281 125.970 119.800 -0.185 0.000 2.325 45 Q HA 0.388 4.728 4.340 -0.000 0.000 0.262 45 Q C -1.210 174.728 176.000 -0.104 0.000 0.968 45 Q CA -0.631 55.133 55.803 -0.066 0.000 0.877 45 Q CB 2.107 30.845 28.738 0.001 0.000 1.253 45 Q HN 0.420 nan 8.270 nan 0.000 0.448 46 Y N 1.124 121.507 120.300 0.137 0.000 2.310 46 Y HA 0.237 4.787 4.550 -0.000 0.000 0.326 46 Y C 0.642 176.714 175.900 0.286 0.000 1.151 46 Y CA -0.157 58.099 58.100 0.260 0.000 1.195 46 Y CB 1.040 39.646 38.460 0.244 0.000 1.210 46 Y HN 0.484 nan 8.280 nan 0.000 0.483 47 H N 2.175 121.454 119.070 0.349 0.000 3.021 47 H HA 0.281 4.837 4.556 -0.000 0.000 0.293 47 H C -0.448 174.631 175.328 -0.415 0.000 1.244 47 H CA -0.452 55.601 56.048 0.008 0.000 1.596 47 H CB 0.519 30.254 29.762 -0.046 0.000 1.720 47 H HN 0.928 nan 8.280 nan 0.000 0.537 48 G N 3.844 112.161 108.800 -0.806 0.000 2.467 48 G HA2 0.464 4.424 3.960 -0.000 0.000 0.257 48 G HA3 0.464 4.424 3.960 -0.000 0.000 0.257 48 G C -0.214 174.333 174.900 -0.590 0.000 1.227 48 G CA -0.417 43.944 45.100 -1.232 0.000 0.835 48 G HN 0.543 nan 8.290 nan 0.000 0.556 49 I N 1.175 121.505 120.570 -0.401 0.000 2.498 49 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 49 I C 0.264 176.301 176.117 -0.133 0.000 1.032 49 I CA -0.690 60.503 61.300 -0.179 0.000 1.073 49 I CB 2.342 40.316 38.000 -0.044 0.000 1.251 49 I HN 0.607 nan 8.210 nan 0.000 0.426 50 S N 4.264 119.905 115.700 -0.098 0.000 2.664 50 S HA 0.387 4.857 4.470 -0.000 0.000 0.304 50 S C 0.791 175.462 174.600 0.119 0.000 1.099 50 S CA -0.836 57.341 58.200 -0.038 0.000 1.003 50 S CB 1.813 64.959 63.200 -0.090 0.000 1.092 50 S HN 0.781 nan 8.310 nan 0.000 0.525 51 K N 1.027 121.598 120.400 0.285 0.000 2.360 51 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 51 K C 0.818 177.450 176.600 0.053 0.000 1.046 51 K CA 1.799 58.144 56.287 0.095 0.000 0.940 51 K CB -0.755 31.735 32.500 -0.017 0.000 0.748 51 K HN 0.673 nan 8.250 nan 0.000 0.465 52 N N 0.725 119.462 118.700 0.062 0.000 2.336 52 N HA -0.000 4.740 4.740 -0.000 0.000 0.189 52 N C -0.782 174.740 175.510 0.019 0.000 1.113 52 N CA -0.305 52.764 53.050 0.031 0.000 0.858 52 N CB 0.276 38.781 38.487 0.030 0.000 0.970 52 N HN 0.169 nan 8.380 nan 0.000 0.471 53 D N 1.039 121.450 120.400 0.019 0.000 2.389 53 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 53 D C -0.109 176.205 176.300 0.024 0.000 1.128 53 D CA 0.133 54.141 54.000 0.014 0.000 0.884 53 D CB 0.420 41.226 40.800 0.010 0.000 1.194 53 D HN 0.120 nan 8.370 nan 0.000 0.441 54 N N 2.628 121.343 118.700 0.024 0.000 2.497 54 N HA 0.011 4.751 4.740 -0.000 0.000 0.268 54 N C 1.106 176.639 175.510 0.038 0.000 1.171 54 N CA -0.402 52.664 53.050 0.027 0.000 0.948 54 N CB 0.745 39.247 38.487 0.024 0.000 1.069 54 N HN 0.346 nan 8.380 nan 0.000 0.460 55 I N 3.718 124.309 120.570 0.036 0.000 2.202 55 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 55 I C 2.541 178.686 176.117 0.046 0.000 1.091 55 I CA 1.091 62.416 61.300 0.042 0.000 1.368 55 I CB -0.190 37.832 38.000 0.037 0.000 1.058 55 I HN 0.664 nan 8.210 nan 0.000 0.410 56 K N 1.422 121.846 120.400 0.041 0.000 2.009 56 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 56 K C 2.153 178.782 176.600 0.048 0.000 1.049 56 K CA 1.732 58.045 56.287 0.043 0.000 0.929 56 K CB -0.018 32.502 32.500 0.034 0.000 0.714 56 K HN 0.185 nan 8.250 nan 0.000 0.440 57 K N -0.080 120.347 120.400 0.045 0.000 2.147 57 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 57 K C 2.152 178.791 176.600 0.066 0.000 1.049 57 K CA 1.454 57.771 56.287 0.049 0.000 0.936 57 K CB 0.041 32.565 32.500 0.041 0.000 0.722 57 K HN 0.089 nan 8.250 nan 0.000 0.446 58 S N 0.527 116.271 115.700 0.073 0.000 2.395 58 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 58 S C 2.062 176.661 174.600 -0.001 0.000 1.027 58 S CA 0.645 58.906 58.200 0.102 0.000 0.965 58 S CB 0.032 63.312 63.200 0.133 0.000 0.812 58 S HN 0.019 nan 8.310 nan 0.000 0.482 59 V N 3.029 122.960 119.914 0.029 0.000 2.358 59 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 59 V C 2.156 178.311 176.094 0.100 0.000 1.047 59 V CA 1.448 63.792 62.300 0.073 0.000 1.035 59 V CB -0.839 31.072 31.823 0.146 0.000 0.658 59 V HN 0.385 nan 8.190 nan 0.000 0.452 60 N N 0.510 119.259 118.700 0.082 0.000 2.061 60 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 60 N C 1.829 177.377 175.510 0.064 0.000 1.030 60 N CA 1.716 54.814 53.050 0.080 0.000 0.856 60 N CB -0.404 38.120 38.487 0.062 0.000 1.023 60 N HN 0.388 nan 8.380 nan 0.000 0.424 61 K N 0.994 121.419 120.400 0.043 0.000 2.057 61 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 61 K C 1.971 178.548 176.600 -0.038 0.000 1.049 61 K CA 0.811 57.123 56.287 0.042 0.000 0.931 61 K CB -0.372 32.203 32.500 0.126 0.000 0.714 61 K HN 0.146 nan 8.250 nan 0.000 0.440 62 L N 0.515 121.612 121.223 -0.210 0.000 2.083 62 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 62 L C 1.852 178.625 176.870 -0.162 0.000 1.083 62 L CA 1.219 55.776 54.840 -0.471 0.000 0.752 62 L CB -0.493 40.883 42.059 -1.139 0.000 0.899 62 L HN 0.269 nan 8.230 nan 0.000 0.433 63 D N 0.295 120.794 120.400 0.166 0.000 2.144 63 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 63 D C 2.181 178.595 176.300 0.191 0.000 0.984 63 D CA 1.174 55.388 54.000 0.358 0.000 0.834 63 D CB 0.100 41.069 40.800 0.281 0.000 0.955 63 D HN 0.321 nan 8.370 nan 0.000 0.465 64 K N 0.405 120.870 120.400 0.108 0.000 2.031 64 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 64 K C 2.272 178.916 176.600 0.073 0.000 1.049 64 K CA 0.707 57.042 56.287 0.080 0.000 0.939 64 K CB -0.047 32.490 32.500 0.062 0.000 0.717 64 K HN 0.144 nan 8.250 nan 0.000 0.438 65 Q N 0.413 120.242 119.800 0.048 0.000 2.170 65 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 65 Q C 2.046 178.077 176.000 0.052 0.000 0.976 65 Q CA 1.032 56.856 55.803 0.034 0.000 0.858 65 Q CB -0.071 28.665 28.738 -0.004 0.000 0.907 65 Q HN 0.210 nan 8.270 nan 0.000 0.433 66 I N 0.440 121.068 120.570 0.096 0.000 2.676 66 I HA -0.096 4.074 4.170 -0.000 0.000 0.259 66 I C 0.284 176.500 176.117 0.164 0.000 1.194 66 I CA 0.607 62.006 61.300 0.164 0.000 1.473 66 I CB 0.134 38.343 38.000 0.349 0.000 1.096 66 I HN 0.070 nan 8.210 nan 0.000 0.443 70 D N 0.864 121.277 120.400 0.022 0.000 2.417 70 D HA 0.169 4.809 4.640 -0.000 0.000 0.250 70 D C 1.646 177.959 176.300 0.021 0.000 1.166 70 D CA -0.001 54.011 54.000 0.020 0.000 0.881 70 D CB 0.823 41.633 40.800 0.016 0.000 1.164 70 D HN 0.551 nan 8.370 nan 0.000 0.467 71 R N 1.873 122.386 120.500 0.022 0.000 2.236 71 R HA -0.005 4.335 4.340 -0.000 0.000 0.208 71 R C 1.126 177.436 176.300 0.018 0.000 1.036 71 R CA 0.432 56.546 56.100 0.023 0.000 1.001 71 R CB -0.106 30.208 30.300 0.024 0.000 0.896 71 R HN 0.163 nan 8.270 nan 0.000 0.464 72 S N 1.330 117.039 115.700 0.015 0.000 2.425 72 S HA 0.168 4.638 4.470 -0.000 0.000 0.225 72 S C 1.717 176.322 174.600 0.009 0.000 1.024 72 S CA 0.421 58.628 58.200 0.011 0.000 0.951 72 S CB 0.070 63.276 63.200 0.010 0.000 0.796 72 S HN 0.232 nan 8.310 nan 0.000 0.498 73 L N 1.042 122.270 121.223 0.009 0.000 2.591 73 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 73 L C 1.314 178.187 176.870 0.004 0.000 1.133 73 L CA 0.137 54.980 54.840 0.006 0.000 0.880 73 L CB -0.685 41.377 42.059 0.005 0.000 1.033 73 L HN 0.420 nan 8.230 nan 0.000 0.450 74 G N 1.549 110.353 108.800 0.007 0.000 2.314 74 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 74 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 74 G C -0.239 174.663 174.900 0.003 0.000 1.059 74 G CA -0.093 45.011 45.100 0.007 0.000 0.982 74 G HN 0.230 nan 8.290 nan 0.000 0.505 75 L N 0.342 121.569 121.223 0.006 0.000 2.295 75 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 75 L C 1.083 177.957 176.870 0.007 0.000 1.035 75 L CA -0.940 53.901 54.840 0.001 0.000 0.806 75 L CB 1.436 43.496 42.059 0.002 0.000 1.214 75 L HN 0.518 nan 8.230 nan 0.000 0.426 76 Q N 3.330 123.128 119.800 -0.003 0.000 2.295 76 Q HA 0.238 4.578 4.340 -0.000 0.000 0.259 76 Q C -1.058 174.945 176.000 0.004 0.000 0.976 76 Q CA -0.630 55.176 55.803 0.006 0.000 0.923 76 Q CB 0.839 29.571 28.738 -0.010 0.000 1.185 76 Q HN 0.515 nan 8.270 nan 0.000 0.410 77 Q N 2.036 121.855 119.800 0.032 0.000 2.307 77 Q HA 0.327 4.667 4.340 -0.000 0.000 0.261 77 Q C -0.956 175.061 176.000 0.029 0.000 1.051 77 Q CA -0.213 55.611 55.803 0.034 0.000 0.911 77 Q CB 1.306 30.084 28.738 0.067 0.000 1.227 77 Q HN 0.459 nan 8.270 nan 0.000 0.418 78 V N 3.829 123.735 119.914 -0.014 0.000 2.444 78 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 78 V C -0.383 175.673 176.094 -0.065 0.000 1.022 78 V CA -0.836 61.442 62.300 -0.037 0.000 0.850 78 V CB 1.841 33.601 31.823 -0.105 0.000 0.992 78 V HN 0.463 nan 8.190 nan 0.000 0.426 79 V N 3.743 123.634 119.914 -0.037 0.000 2.398 79 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 79 V C 0.032 176.100 176.094 -0.042 0.000 1.026 79 V CA -0.520 61.742 62.300 -0.063 0.000 0.868 79 V CB 1.690 33.462 31.823 -0.086 0.000 0.982 79 V HN 1.003 nan 8.190 nan 0.000 0.443 80 C N 7.692 126.952 119.300 -0.066 0.000 2.203 80 C HA 0.608 5.068 4.460 -0.000 0.000 0.325 80 C C 0.060 175.220 174.990 0.285 0.000 1.156 80 C CA -0.610 58.438 59.018 0.050 0.000 1.597 80 C CB -1.647 26.015 27.740 -0.130 0.000 2.148 80 C HN 0.768 nan 8.230 nan 0.000 0.472 81 I N 7.728 128.439 120.570 0.236 0.000 2.325 81 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 81 I C -0.037 176.275 176.117 0.324 0.000 1.019 81 I CA 0.037 61.466 61.300 0.216 0.000 1.302 81 I CB 0.389 38.427 38.000 0.063 0.000 1.401 81 I HN 0.662 nan 8.210 nan 0.000 0.485 82 F N 3.796 123.841 119.950 0.158 0.000 2.601 82 F HA 0.871 5.398 4.527 -0.000 0.000 0.309 82 F C -0.478 175.417 175.800 0.159 0.000 1.089 82 F CA -0.653 57.438 58.000 0.152 0.000 0.940 82 F CB 1.794 40.888 39.000 0.156 0.000 1.273 82 F HN 0.368 nan 8.300 nan 0.000 0.450 83 S N 1.355 117.217 115.700 0.269 0.000 2.661 83 S HA 0.732 5.202 4.470 -0.000 0.000 0.268 83 S C -2.097 172.736 174.600 0.388 0.000 1.162 83 S CA -0.668 57.679 58.200 0.246 0.000 0.817 83 S CB 1.467 64.730 63.200 0.105 0.000 1.141 83 S HN 1.237 nan 8.310 nan 0.000 0.477 84 Y N -0.521 119.920 120.300 0.236 0.000 2.544 84 Y HA 0.678 5.228 4.550 -0.000 0.000 0.342 84 Y C 0.575 176.660 175.900 0.309 0.000 1.062 84 Y CA -0.254 58.016 58.100 0.283 0.000 1.023 84 Y CB 0.690 39.389 38.460 0.398 0.000 1.308 84 Y HN 1.341 nan 8.280 nan 0.000 0.457 85 G N 2.448 111.355 108.800 0.177 0.000 2.660 85 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.321 85 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.321 85 G C -1.289 173.533 174.900 -0.130 0.000 1.246 85 G CA 0.415 45.535 45.100 0.033 0.000 1.000 85 G HN 0.796 nan 8.290 nan 0.000 0.550 86 P HA 0.006 nan 4.420 nan 0.000 0.234 86 P C 0.783 177.807 177.300 -0.460 0.000 1.167 86 P CA 1.908 64.773 63.100 -0.392 0.000 0.763 86 P CB -0.296 31.106 31.700 -0.496 0.000 0.835 87 H N -1.603 117.334 119.070 -0.222 0.000 2.592 87 H HA 0.245 4.801 4.556 -0.000 0.000 0.265 87 H C 2.009 177.284 175.328 -0.088 0.000 0.955 87 H CA -0.036 55.910 56.048 -0.170 0.000 1.175 87 H CB -0.430 29.185 29.762 -0.245 0.000 1.433 87 H HN 0.045 nan 8.280 nan 0.000 0.537 88 I N 0.681 121.267 120.570 0.027 0.000 2.286 88 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 88 I C 2.237 178.372 176.117 0.029 0.000 1.115 88 I CA 1.256 62.584 61.300 0.047 0.000 1.392 88 I CB -0.176 37.856 38.000 0.054 0.000 1.065 88 I HN 0.354 nan 8.210 nan 0.000 0.418 89 Q N 0.791 120.593 119.800 0.005 0.000 2.045 89 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 89 Q C 1.433 177.441 176.000 0.014 0.000 0.991 89 Q CA 1.481 57.285 55.803 0.003 0.000 0.851 89 Q CB -0.037 28.692 28.738 -0.015 0.000 0.911 89 Q HN 0.356 nan 8.270 nan 0.000 0.418 93 S N 0.985 116.704 115.700 0.032 0.000 2.343 93 S HA -0.086 4.384 4.470 -0.000 0.000 0.219 93 S C 1.831 176.458 174.600 0.045 0.000 1.033 93 S CA 1.902 60.122 58.200 0.033 0.000 1.014 93 S CB -0.157 63.059 63.200 0.027 0.000 0.915 93 S HN 0.260 nan 8.310 nan 0.000 0.435 94 I N 1.212 121.808 120.570 0.043 0.000 2.118 94 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 94 I C 2.368 178.524 176.117 0.064 0.000 1.070 94 I CA 1.003 62.329 61.300 0.044 0.000 1.327 94 I CB -0.429 37.585 38.000 0.024 0.000 1.034 94 I HN 0.234 nan 8.210 nan 0.000 0.405 95 L N 0.690 121.943 121.223 0.050 0.000 1.989 95 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 95 L C 2.472 179.420 176.870 0.130 0.000 1.071 95 L CA 1.996 56.885 54.840 0.081 0.000 0.749 95 L CB -0.789 41.305 42.059 0.058 0.000 0.890 95 L HN 0.168 nan 8.230 nan 0.000 0.431 96 E N -0.111 120.138 120.200 0.081 0.000 2.072 96 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 96 E C 2.364 179.000 176.600 0.060 0.000 0.985 96 E CA 1.736 58.171 56.400 0.058 0.000 0.801 96 E CB -0.304 29.416 29.700 0.034 0.000 0.750 96 E HN 0.628 nan 8.360 nan 0.000 0.452 97 I N 0.497 121.112 120.570 0.076 0.000 2.226 97 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 97 I C 2.346 178.524 176.117 0.101 0.000 1.100 97 I CA 0.794 62.137 61.300 0.071 0.000 1.374 97 I CB -0.287 37.755 38.000 0.070 0.000 1.057 97 I HN -0.002 nan 8.210 nan 0.000 0.413 98 F N 2.240 122.193 119.950 0.004 0.000 2.095 98 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 98 F C 2.401 178.229 175.800 0.047 0.000 1.104 98 F CA 1.784 59.795 58.000 0.018 0.000 1.232 98 F CB -0.301 38.690 39.000 -0.015 0.000 0.987 98 F HN -0.137 nan 8.300 nan 0.000 0.475 99 K N 0.255 120.606 120.400 -0.081 0.000 2.097 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 99 K C 2.221 178.749 176.600 -0.120 0.000 1.049 99 K CA 1.510 57.691 56.287 -0.177 0.000 0.933 99 K CB -0.339 32.121 32.500 -0.067 0.000 0.717 99 K HN 0.290 nan 8.250 nan 0.000 0.442 100 K N 0.831 121.192 120.400 -0.064 0.000 2.063 100 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 100 K C 1.929 178.492 176.600 -0.062 0.000 1.048 100 K CA 1.706 57.965 56.287 -0.047 0.000 0.928 100 K CB -0.233 32.255 32.500 -0.020 0.000 0.713 100 K HN 0.233 nan 8.250 nan 0.000 0.442 101 G N -0.965 107.786 108.800 -0.082 0.000 2.848 101 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.208 101 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.208 101 G C 0.893 175.702 174.900 -0.152 0.000 1.152 101 G CA 0.038 45.080 45.100 -0.096 0.000 0.789 101 G HN 0.392 nan 8.290 nan 0.000 0.531 102 Y N 0.531 120.642 120.300 -0.315 0.000 2.539 102 Y HA 0.152 4.702 4.550 -0.000 0.000 0.284 102 Y C 2.382 178.155 175.900 -0.211 0.000 1.134 102 Y CA 0.401 58.302 58.100 -0.331 0.000 1.251 102 Y CB 0.346 38.493 38.460 -0.521 0.000 1.260 102 Y HN 0.181 nan 8.280 nan 0.000 0.528 103 I N -0.194 120.387 120.570 0.017 0.000 2.928 103 I HA -0.065 4.105 4.170 -0.000 0.000 0.266 103 I C 1.889 177.975 176.117 -0.052 0.000 1.234 103 I CA 1.180 62.471 61.300 -0.014 0.000 1.483 103 I CB -0.658 37.319 38.000 -0.038 0.000 1.097 103 I HN 0.063 nan 8.210 nan 0.000 0.455 104 K N 0.781 121.139 120.400 -0.070 0.000 2.283 104 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 104 K C 0.874 177.427 176.600 -0.078 0.000 1.048 104 K CA 1.272 57.519 56.287 -0.067 0.000 0.948 104 K CB -0.607 31.855 32.500 -0.064 0.000 0.742 104 K HN 0.276 nan 8.250 nan 0.000 0.458 105 N N 1.543 120.175 118.700 -0.114 0.000 2.449 105 N HA -0.073 4.667 4.740 -0.000 0.000 0.191 105 N C -0.411 175.045 175.510 -0.090 0.000 1.161 105 N CA 0.444 53.423 53.050 -0.119 0.000 0.863 105 N CB -0.196 38.178 38.487 -0.189 0.000 0.980 105 N HN 0.345 nan 8.380 nan 0.000 0.458 106 N N -0.145 118.514 118.700 -0.067 0.000 2.741 106 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 106 N C -0.982 174.508 175.510 -0.033 0.000 1.115 106 N CA 0.804 53.828 53.050 -0.043 0.000 0.724 106 N CB -0.829 37.638 38.487 -0.034 0.000 1.090 106 N HN 0.365 nan 8.380 nan 0.000 0.558 107 K N 0.204 120.580 120.400 -0.039 0.000 2.132 107 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 107 K C -0.142 176.492 176.600 0.057 0.000 1.000 107 K CA -0.556 55.740 56.287 0.016 0.000 0.911 107 K CB 1.041 33.516 32.500 -0.043 0.000 1.093 107 K HN 0.012 nan 8.250 nan 0.000 0.460 108 K N 1.377 121.813 120.400 0.060 0.000 2.376 108 K HA 0.394 4.714 4.320 -0.000 0.000 0.257 108 K C -0.903 175.481 176.600 -0.361 0.000 0.939 108 K CA -0.698 55.483 56.287 -0.177 0.000 0.809 108 K CB 1.289 33.642 32.500 -0.246 0.000 1.121 108 K HN 0.292 nan 8.250 nan 0.000 0.425 109 I N 3.271 123.527 120.570 -0.523 0.000 2.498 109 I HA 0.331 4.501 4.170 -0.000 0.000 0.301 109 I C -0.646 175.025 176.117 -0.743 0.000 0.984 109 I CA -0.699 60.252 61.300 -0.582 0.000 1.204 109 I CB 1.055 38.740 38.000 -0.525 0.000 1.362 109 I HN 0.532 nan 8.210 nan 0.000 0.471 110 Y N 3.831 124.047 120.300 -0.141 0.000 2.425 110 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 110 Y C 0.166 175.876 175.900 -0.317 0.000 0.969 110 Y CA -0.830 57.103 58.100 -0.278 0.000 1.052 110 Y CB 1.568 39.873 38.460 -0.258 0.000 1.215 110 Y HN 0.471 nan 8.280 nan 0.000 0.451 111 Q N 2.362 121.926 119.800 -0.393 0.000 2.423 111 Q HA 0.569 4.909 4.340 -0.000 0.000 0.278 111 Q C -2.003 173.779 176.000 -0.363 0.000 1.097 111 Q CA -0.911 54.790 55.803 -0.170 0.000 0.809 111 Q CB 2.796 31.524 28.738 -0.016 0.000 1.391 111 Q HN 0.754 nan 8.270 nan 0.000 0.428 112 W N 2.089 123.480 121.300 0.151 0.000 2.781 112 W HA 0.436 5.096 4.660 -0.000 0.000 0.333 112 W C -0.978 175.786 176.519 0.409 0.000 1.047 112 W CA -0.755 56.744 57.345 0.256 0.000 1.236 112 W CB 2.229 31.795 29.460 0.177 0.000 1.394 112 W HN 0.670 nan 8.180 nan 0.000 0.466 113 N N 2.911 121.880 118.700 0.448 0.000 2.321 113 N HA 0.371 5.111 4.740 -0.000 0.000 0.299 113 N C -0.904 174.492 175.510 -0.189 0.000 1.048 113 N CA -0.679 52.476 53.050 0.176 0.000 0.836 113 N CB 2.865 41.399 38.487 0.079 0.000 1.269 113 N HN 0.178 nan 8.380 nan 0.000 0.486 114 K N 1.290 121.371 120.400 -0.531 0.000 2.397 114 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 114 K C -1.645 174.764 176.600 -0.318 0.000 0.932 114 K CA -0.692 55.156 56.287 -0.733 0.000 0.795 114 K CB 1.219 32.780 32.500 -1.564 0.000 1.159 114 K HN 0.423 nan 8.250 nan 0.000 0.424 115 L N 3.019 124.118 121.223 -0.206 0.000 2.313 115 L HA 0.706 5.046 4.340 -0.000 0.000 0.283 115 L C -0.593 176.231 176.870 -0.076 0.000 1.013 115 L CA 0.407 55.190 54.840 -0.094 0.000 0.816 115 L CB 1.691 43.720 42.059 -0.050 0.000 1.236 115 L HN 0.815 nan 8.230 nan 0.000 0.419 116 T N 2.265 116.799 114.554 -0.034 0.000 2.654 116 T HA 0.897 5.247 4.350 -0.000 0.000 0.289 116 T C -1.157 173.551 174.700 0.013 0.000 1.062 116 T CA 0.200 62.298 62.100 -0.003 0.000 1.041 116 T CB 1.247 70.142 68.868 0.044 0.000 1.417 116 T HN 0.944 nan 8.240 nan 0.000 0.510 117 S N -0.093 115.620 115.700 0.022 0.000 2.596 117 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 117 S C -1.757 172.843 174.600 0.000 0.000 1.155 117 S CA -0.839 57.376 58.200 0.025 0.000 0.827 117 S CB 0.904 64.149 63.200 0.076 0.000 1.130 117 S HN 0.478 nan 8.310 nan 0.000 0.467 118 F N 1.070 121.154 119.950 0.223 0.000 2.397 118 F HA 0.536 5.063 4.527 0.000 0.000 0.331 118 F C 0.077 175.969 175.800 0.154 0.000 1.090 118 F CA -0.452 57.671 58.000 0.206 0.000 1.065 118 F CB 1.141 40.222 39.000 0.135 0.000 1.184 118 F HN 0.497 nan 8.300 nan 0.000 0.499 119 D N 2.863 123.483 120.400 0.366 0.000 2.441 119 D HA 0.289 4.929 4.640 -0.000 0.000 0.231 119 D C -0.719 175.722 176.300 0.235 0.000 1.073 119 D CA -0.182 53.948 54.000 0.217 0.000 0.850 119 D CB 1.488 42.352 40.800 0.107 0.000 1.062 119 D HN 0.250 nan 8.370 nan 0.000 0.524 120 I N 1.982 122.654 120.570 0.170 0.000 2.385 120 I HA 0.309 4.479 4.170 -0.000 0.000 0.294 120 I C -0.319 175.850 176.117 0.087 0.000 0.988 120 I CA -0.037 61.350 61.300 0.145 0.000 1.265 120 I CB 0.422 38.483 38.000 0.103 0.000 1.388 120 I HN 0.122 nan 8.210 nan 0.000 0.480 130 E N 2.886 123.078 120.200 -0.014 0.000 2.167 130 E HA 0.142 4.492 4.350 -0.000 0.000 0.284 130 E C -0.830 175.755 176.600 -0.024 0.000 1.016 130 E CA -0.197 56.190 56.400 -0.022 0.000 0.817 130 E CB 0.906 30.585 29.700 -0.035 0.000 1.080 130 E HN 0.400 nan 8.360 nan 0.000 0.397 131 E N 3.461 123.650 120.200 -0.018 0.000 2.366 131 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 131 E C -0.107 176.476 176.600 -0.029 0.000 1.051 131 E CA -0.020 56.371 56.400 -0.014 0.000 0.884 131 E CB 1.269 30.969 29.700 -0.000 0.000 1.006 131 E HN 0.414 nan 8.360 nan 0.000 0.417 132 R N 3.151 123.638 120.500 -0.021 0.000 2.850 132 R HA 0.208 4.548 4.340 -0.000 0.000 0.266 132 R C -1.456 174.846 176.300 0.003 0.000 1.782 132 R CA -0.428 55.655 56.100 -0.028 0.000 1.310 132 R CB 0.005 30.275 30.300 -0.050 0.000 1.337 132 R HN 0.250 nan 8.270 nan 0.000 0.546 133 L N 3.462 124.701 121.223 0.027 0.000 2.307 133 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 133 L C 0.027 176.943 176.870 0.077 0.000 1.051 133 L CA -0.482 54.387 54.840 0.047 0.000 0.804 133 L CB 1.204 43.295 42.059 0.052 0.000 1.197 133 L HN 0.141 nan 8.230 nan 0.000 0.431 134 K N 3.011 123.457 120.400 0.077 0.000 2.267 134 K HA 0.384 4.704 4.320 -0.000 0.000 0.282 134 K C -0.903 175.779 176.600 0.136 0.000 1.078 134 K CA -0.411 55.938 56.287 0.102 0.000 0.903 134 K CB 1.388 33.930 32.500 0.070 0.000 1.111 134 K HN 0.263 nan 8.250 nan 0.000 0.475 135 V N 6.433 126.474 119.914 0.211 0.000 2.334 135 V HA 0.165 4.285 4.120 -0.000 0.000 0.267 135 V C -1.795 174.475 176.094 0.293 0.000 1.040 135 V CA -1.854 60.611 62.300 0.274 0.000 0.866 135 V CB 0.862 32.915 31.823 0.383 0.000 1.019 135 V HN 0.575 nan 8.190 nan 0.000 0.468 136 P HA 0.322 nan 4.420 nan 0.000 0.272 136 P C -0.692 176.732 177.300 0.207 0.000 1.230 136 P CA -0.046 63.149 63.100 0.158 0.000 0.788 136 P CB 1.367 33.133 31.700 0.110 0.000 0.949 137 I N 1.581 122.229 120.570 0.129 0.000 2.478 137 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 137 I C -0.508 175.668 176.117 0.097 0.000 1.042 137 I CA -0.932 60.452 61.300 0.140 0.000 1.067 137 I CB 1.994 40.000 38.000 0.011 0.000 1.233 137 I HN 0.125 nan 8.210 nan 0.000 0.431 138 L N 8.163 129.470 121.223 0.140 0.000 2.305 138 L HA 0.609 4.949 4.340 -0.000 0.000 0.284 138 L C -0.797 176.167 176.870 0.156 0.000 1.013 138 L CA -0.425 54.477 54.840 0.104 0.000 0.819 138 L CB 1.653 43.772 42.059 0.100 0.000 1.227 138 L HN 0.299 nan 8.230 nan 0.000 0.417 139 V N 4.660 124.637 119.914 0.105 0.000 2.378 139 V HA 0.629 4.748 4.120 -0.000 0.000 0.288 139 V C 0.159 176.398 176.094 0.242 0.000 1.016 139 V CA -0.361 62.058 62.300 0.198 0.000 0.840 139 V CB 1.521 33.440 31.823 0.161 0.000 0.994 139 V HN 0.883 nan 8.190 nan 0.000 0.431 143 S N 0.826 116.680 115.700 0.257 0.000 2.570 143 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 143 S C -0.359 174.378 174.600 0.227 0.000 1.149 143 S CA 0.253 58.590 58.200 0.228 0.000 0.837 143 S CB 2.215 65.578 63.200 0.270 0.000 1.124 143 S HN 1.360 nan 8.310 nan 0.000 0.465 144 D N 0.890 121.410 120.400 0.201 0.000 2.350 144 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 144 D C 0.147 176.653 176.300 0.342 0.000 1.031 144 D CA 0.081 54.230 54.000 0.249 0.000 0.861 144 D CB -0.100 40.846 40.800 0.243 0.000 0.926 144 D HN 0.205 nan 8.370 nan 0.000 0.520 145 S N 0.513 116.371 115.700 0.263 0.000 2.499 145 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 145 S C 0.869 175.492 174.600 0.038 0.000 1.219 145 S CA -0.688 57.596 58.200 0.141 0.000 1.062 145 S CB 2.444 65.687 63.200 0.071 0.000 0.978 145 S HN 0.183 nan 8.310 nan 0.000 0.489 146 E N 2.529 122.548 120.200 -0.301 0.000 2.072 146 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 146 E C -0.228 176.278 176.600 -0.157 0.000 0.982 146 E CA 0.830 56.772 56.400 -0.763 0.000 0.803 146 E CB 0.172 29.386 29.700 -0.811 0.000 0.755 146 E HN 0.635 nan 8.360 nan 0.000 0.453 147 I N 2.215 122.740 120.570 -0.074 0.000 2.312 147 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 147 I C -0.271 175.803 176.117 -0.071 0.000 1.008 147 I CA -0.458 60.828 61.300 -0.023 0.000 1.226 147 I CB 1.465 39.442 38.000 -0.038 0.000 1.371 147 I HN 0.015 nan 8.210 nan 0.000 0.468 148 I N 5.386 125.847 120.570 -0.180 0.000 2.392 148 I HA 0.151 4.321 4.170 -0.000 0.000 0.295 148 I C 0.853 176.812 176.117 -0.262 0.000 0.985 148 I CA -0.354 60.765 61.300 -0.301 0.000 1.221 148 I CB 1.732 39.356 38.000 -0.627 0.000 1.366 148 I HN 0.586 nan 8.210 nan 0.000 0.467 149 D N 5.037 125.317 120.400 -0.199 0.000 2.363 149 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 149 D C 0.593 176.784 176.300 -0.181 0.000 1.020 149 D CA 0.515 54.421 54.000 -0.156 0.000 0.892 149 D CB 0.328 41.063 40.800 -0.109 0.000 0.900 149 D HN 0.333 nan 8.370 nan 0.000 0.531 150 L N 1.183 122.248 121.223 -0.262 0.000 2.439 150 L HA 0.034 4.374 4.340 -0.000 0.000 0.269 150 L C 1.041 177.756 176.870 -0.257 0.000 1.179 150 L CA -0.297 54.379 54.840 -0.273 0.000 0.828 150 L CB 0.422 42.256 42.059 -0.375 0.000 1.106 150 L HN -0.222 nan 8.230 nan 0.000 0.467 151 N N 3.718 122.313 118.700 -0.176 0.000 2.895 151 N HA 0.155 4.895 4.740 -0.000 0.000 0.277 151 N C -0.851 174.603 175.510 -0.092 0.000 1.185 151 N CA -0.379 52.616 53.050 -0.092 0.000 1.106 151 N CB -0.192 38.279 38.487 -0.027 0.000 1.422 151 N HN 0.393 nan 8.380 nan 0.000 0.521 152 L N 1.473 122.573 121.223 -0.205 0.000 2.825 152 L HA 0.406 4.746 4.340 -0.000 0.000 0.236 152 L C 1.467 178.332 176.870 -0.008 0.000 1.301 152 L CA -0.674 53.986 54.840 -0.301 0.000 0.977 152 L CB -0.204 41.259 42.059 -0.993 0.000 1.300 152 L HN 0.271 nan 8.230 nan 0.000 0.486 153 H N -1.525 117.580 119.070 0.058 0.000 2.428 153 H HA 0.063 4.619 4.556 -0.000 0.000 0.296 153 H C 0.962 176.402 175.328 0.187 0.000 1.062 153 H CA 1.250 57.362 56.048 0.107 0.000 1.350 153 H CB -0.132 29.667 29.762 0.062 0.000 1.403 153 H HN 0.513 nan 8.280 nan 0.000 0.533 154 S N 0.331 115.724 115.700 -0.512 0.000 2.515 154 S HA 0.075 4.544 4.470 -0.000 0.000 0.231 154 S C 0.574 175.190 174.600 0.027 0.000 0.987 154 S CA 0.022 58.051 58.200 -0.285 0.000 0.936 154 S CB -0.352 62.641 63.200 -0.345 0.000 0.766 154 S HN 0.204 nan 8.310 nan 0.000 0.528 155 F N 1.712 121.634 119.950 -0.047 0.000 2.373 155 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 155 F C 0.979 176.850 175.800 0.118 0.000 1.247 155 F CA -0.180 57.866 58.000 0.078 0.000 1.169 155 F CB 0.503 39.609 39.000 0.176 0.000 1.309 155 F HN -0.187 nan 8.300 nan 0.000 0.537 156 T N 1.146 115.887 114.554 0.312 0.000 2.815 156 T HA 0.220 4.570 4.350 -0.000 0.000 0.289 156 T C -0.762 174.008 174.700 0.116 0.000 1.000 156 T CA -0.832 61.368 62.100 0.167 0.000 0.958 156 T CB 1.321 70.229 68.868 0.067 0.000 0.944 156 T HN 0.213 nan 8.240 nan 0.000 0.442 157 K N 3.241 123.660 120.400 0.031 0.000 2.368 157 K HA 0.365 4.685 4.320 -0.000 0.000 0.282 157 K C -0.100 176.384 176.600 -0.193 0.000 1.035 157 K CA -0.017 56.136 56.287 -0.224 0.000 0.973 157 K CB 0.538 32.952 32.500 -0.143 0.000 0.957 157 K HN 0.711 nan 8.250 nan 0.000 0.474 158 Q N 0.000 119.622 119.800 -0.296 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.696 55.803 -0.178 0.000 1.022 158 Q CB 0.000 28.673 28.738 -0.108 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481