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 2wmc_1_B DATA FIRST_RESID 52 DATA SEQUENCE PHLLENSWTF WFDTXXXXXX XXAWGSSMRP IYTFSTVEEF WSIYNNIHHX DATA SEQUENCE XXXXXXADFY CFKHKIEPKW EDPICANGGK WTANYPKGKS DTSWLYTLLA DATA SEQUENCE MIGEQFDHGD EICGAVVNVR GRAEKISIWT KNASNEAAQV SIGKQWKEFL DATA SEQUENCE DYNETMGFIF HDDARKXXXN AKNKYVV 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 177.234 177.300 -0.110 0.000 1.155 52 P CA 0.000 63.108 63.100 0.014 0.000 0.800 52 P CB 0.000 31.765 31.700 0.108 0.000 0.726 53 H N -0.315 118.805 119.070 0.084 0.000 2.595 53 H HA 0.567 5.122 4.556 -0.001 0.000 0.313 53 H C -0.606 174.775 175.328 0.088 0.000 1.023 53 H CA -0.325 55.772 56.048 0.081 0.000 1.218 53 H CB 0.256 30.071 29.762 0.089 0.000 1.403 53 H HN -0.006 nan 8.280 nan 0.000 0.477 54 L N 4.430 125.736 121.223 0.139 0.000 2.313 54 L HA 0.238 4.578 4.340 -0.001 0.000 0.282 54 L C -0.268 176.676 176.870 0.123 0.000 1.092 54 L CA 0.104 55.009 54.840 0.108 0.000 0.831 54 L CB 0.153 42.248 42.059 0.060 0.000 1.159 54 L HN 0.407 nan 8.230 nan 0.000 0.442 55 L N 3.121 124.429 121.223 0.141 0.000 2.307 55 L HA 0.302 4.642 4.340 -0.001 0.000 0.282 55 L C 1.345 178.290 176.870 0.126 0.000 1.051 55 L CA -0.392 54.541 54.840 0.154 0.000 0.804 55 L CB 1.500 43.701 42.059 0.236 0.000 1.197 55 L HN 0.700 nan 8.230 nan 0.000 0.431 56 E N 1.260 121.532 120.200 0.120 0.000 2.118 56 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 56 E C 0.083 176.707 176.600 0.040 0.000 0.992 56 E CA 1.026 57.472 56.400 0.077 0.000 0.804 56 E CB 0.174 29.920 29.700 0.077 0.000 0.741 56 E HN 0.528 nan 8.360 nan 0.000 0.458 57 N N -0.308 118.424 118.700 0.054 0.000 2.328 57 N HA 0.229 4.969 4.740 -0.001 0.000 0.299 57 N C -1.175 174.237 175.510 -0.163 0.000 1.179 57 N CA -0.312 52.650 53.050 -0.148 0.000 0.793 57 N CB 2.213 40.429 38.487 -0.452 0.000 1.366 57 N HN -0.156 nan 8.380 nan 0.000 0.493 58 S N 0.368 115.891 115.700 -0.295 0.000 2.578 58 S HA 0.560 5.029 4.470 -0.001 0.000 0.283 58 S C -0.903 173.356 174.600 -0.568 0.000 1.195 58 S CA -0.609 57.422 58.200 -0.282 0.000 1.050 58 S CB 0.817 63.895 63.200 -0.202 0.000 1.012 58 S HN 0.403 nan 8.310 nan 0.000 0.511 59 W N 0.265 121.244 121.300 -0.536 0.000 2.950 59 W HA 0.561 5.221 4.660 -0.001 0.000 0.340 59 W C -0.492 175.719 176.519 -0.514 0.000 1.139 59 W CA -0.609 56.407 57.345 -0.549 0.000 1.188 59 W CB 1.501 30.447 29.460 -0.857 0.000 1.426 59 W HN 0.380 nan 8.180 nan 0.000 0.531 60 T N 2.274 116.914 114.554 0.143 0.000 2.848 60 T HA 0.460 4.810 4.350 -0.001 0.000 0.285 60 T C -1.169 173.772 174.700 0.402 0.000 0.995 60 T CA -0.605 61.634 62.100 0.232 0.000 0.970 60 T CB 0.705 69.733 68.868 0.266 0.000 0.976 60 T HN -0.022 nan 8.240 nan 0.000 0.441 61 F N 2.328 122.581 119.950 0.505 0.000 2.427 61 F HA 0.517 5.043 4.527 -0.001 0.000 0.352 61 F C -0.275 175.749 175.800 0.373 0.000 1.100 61 F CA -0.672 57.693 58.000 0.609 0.000 1.191 61 F CB 0.602 39.971 39.000 0.615 0.000 1.128 61 F HN 0.505 nan 8.300 nan 0.000 0.533 62 W N 4.371 126.046 121.300 0.625 0.000 2.706 62 W HA 0.579 5.238 4.660 -0.001 0.000 0.346 62 W C -1.092 175.656 176.519 0.382 0.000 1.071 62 W CA -0.992 56.564 57.345 0.352 0.000 1.206 62 W CB 1.265 30.755 29.460 0.050 0.000 1.413 62 W HN 0.234 nan 8.180 nan 0.000 0.542 63 F N 2.541 122.612 119.950 0.202 0.000 2.565 63 F HA 0.547 5.074 4.527 -0.000 0.000 0.313 63 F C -1.090 174.676 175.800 -0.055 0.000 1.091 63 F CA -0.711 57.226 58.000 -0.106 0.000 0.915 63 F CB 1.509 40.369 39.000 -0.233 0.000 1.208 63 F HN 0.213 nan 8.300 nan 0.000 0.453 64 D N 3.248 123.110 120.400 -0.896 0.000 2.736 64 D HA 0.722 5.361 4.640 -0.001 0.000 0.223 64 D C -0.957 174.822 176.300 -0.870 0.000 1.231 64 D CA 0.453 54.036 54.000 -0.695 0.000 0.818 64 D CB 2.205 42.796 40.800 -0.348 0.000 1.587 64 D HN 1.117 nan 8.370 nan 0.000 0.463 75 W N 0.324 121.591 121.300 -0.055 0.000 2.639 75 W HA 0.515 5.175 4.660 -0.001 0.000 0.347 75 W C 1.086 177.536 176.519 -0.115 0.000 1.067 75 W CA 0.964 58.254 57.345 -0.091 0.000 1.218 75 W CB 1.786 31.174 29.460 -0.119 0.000 1.393 75 W HN 2.194 nan 8.180 nan 0.000 0.557 76 G N 2.176 110.403 108.800 -0.955 0.000 2.390 76 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.299 76 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.299 76 G C 0.373 175.083 174.900 -0.316 0.000 1.002 76 G CA 0.979 45.566 45.100 -0.856 0.000 0.979 76 G HN 1.201 nan 8.290 nan 0.000 0.513 77 S N -1.250 114.291 115.700 -0.264 0.000 2.604 77 S HA 0.504 4.973 4.470 -0.001 0.000 0.235 77 S C 1.803 176.327 174.600 -0.125 0.000 1.043 77 S CA 1.181 59.306 58.200 -0.124 0.000 0.997 77 S CB 0.227 63.389 63.200 -0.064 0.000 0.956 77 S HN 1.332 nan 8.310 nan 0.000 0.535 78 S N 0.169 115.747 115.700 -0.203 0.000 2.557 78 S HA 0.476 4.945 4.470 -0.001 0.000 0.223 78 S C 0.236 174.736 174.600 -0.166 0.000 0.969 78 S CA -0.424 57.677 58.200 -0.165 0.000 0.927 78 S CB -0.370 62.715 63.200 -0.193 0.000 0.806 78 S HN 0.585 nan 8.310 nan 0.000 0.489 79 M N 2.492 121.980 119.600 -0.186 0.000 2.268 79 M HA 0.551 5.030 4.480 -0.001 0.000 0.344 79 M C -1.410 174.927 176.300 0.061 0.000 1.106 79 M CA -0.425 54.800 55.300 -0.124 0.000 1.010 79 M CB 1.172 33.580 32.600 -0.320 0.000 1.649 79 M HN -0.036 nan 8.290 nan 0.000 0.443 80 R N 4.650 125.229 120.500 0.133 0.000 2.673 80 R HA 0.633 4.973 4.340 -0.001 0.000 0.281 80 R C -2.885 173.318 176.300 -0.162 0.000 0.991 80 R CA -1.985 54.134 56.100 0.032 0.000 0.896 80 R CB 1.651 31.960 30.300 0.015 0.000 1.201 80 R HN 0.456 nan 8.270 nan 0.000 0.457 81 P HA 0.278 nan 4.420 nan 0.000 0.280 81 P C 0.565 177.671 177.300 -0.323 0.000 1.244 81 P CA -0.288 62.246 63.100 -0.944 0.000 0.784 81 P CB 0.612 31.544 31.700 -1.281 0.000 0.913 82 I N -0.776 119.735 120.570 -0.098 0.000 4.323 82 I HA 0.447 4.617 4.170 -0.001 0.000 0.328 82 I C -0.539 175.704 176.117 0.210 0.000 1.310 82 I CA 0.072 61.410 61.300 0.063 0.000 1.186 82 I CB 0.402 38.471 38.000 0.114 0.000 1.130 82 I HN 0.088 nan 8.210 nan 0.000 0.411 83 Y N 1.030 121.390 120.300 0.100 0.000 2.393 83 Y HA 0.415 4.965 4.550 -0.001 0.000 0.320 83 Y C -1.474 174.563 175.900 0.229 0.000 1.241 83 Y CA -0.817 57.393 58.100 0.182 0.000 1.122 83 Y CB 1.571 40.201 38.460 0.283 0.000 1.322 83 Y HN -0.070 nan 8.280 nan 0.000 0.441 84 T N 7.189 121.818 114.554 0.124 0.000 2.779 84 T HA 0.662 5.011 4.350 -0.001 0.000 0.280 84 T C -1.133 173.703 174.700 0.226 0.000 0.987 84 T CA -0.397 61.760 62.100 0.095 0.000 0.966 84 T CB 0.223 68.987 68.868 -0.173 0.000 0.933 84 T HN 0.413 nan 8.240 nan 0.000 0.442 85 F N -0.017 120.113 119.950 0.298 0.000 2.563 85 F HA 0.796 5.322 4.527 -0.000 0.000 0.316 85 F C 0.357 176.292 175.800 0.226 0.000 1.076 85 F CA -1.043 57.150 58.000 0.321 0.000 0.921 85 F CB 1.671 40.935 39.000 0.439 0.000 1.209 85 F HN 0.381 nan 8.300 nan 0.000 0.462 86 S N 0.039 115.955 115.700 0.360 0.000 2.787 86 S HA 0.200 4.669 4.470 -0.001 0.000 0.255 86 S C 0.029 174.790 174.600 0.267 0.000 1.051 86 S CA 0.332 58.661 58.200 0.216 0.000 1.124 86 S CB 0.301 63.553 63.200 0.086 0.000 1.104 86 S HN 1.013 nan 8.310 nan 0.000 0.623 87 T N -2.308 112.462 114.554 0.359 0.000 2.864 87 T HA 0.572 4.922 4.350 -0.001 0.000 0.299 87 T C 1.033 175.904 174.700 0.285 0.000 1.166 87 T CA -0.586 61.686 62.100 0.287 0.000 1.007 87 T CB 1.040 70.046 68.868 0.230 0.000 1.219 87 T HN -0.249 nan 8.240 nan 0.000 0.506 88 V N 1.281 121.324 119.914 0.216 0.000 2.255 88 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 88 V C 2.706 178.921 176.094 0.202 0.000 1.051 88 V CA 2.444 64.828 62.300 0.140 0.000 1.018 88 V CB -1.059 30.846 31.823 0.137 0.000 0.641 88 V HN 0.983 nan 8.190 nan 0.000 0.445 89 E N 0.015 120.366 120.200 0.252 0.000 2.070 89 E HA -0.253 4.097 4.350 -0.001 0.000 0.197 89 E C 2.227 178.947 176.600 0.200 0.000 1.004 89 E CA 1.752 58.305 56.400 0.254 0.000 0.805 89 E CB -0.267 29.564 29.700 0.219 0.000 0.744 89 E HN 0.649 nan 8.360 nan 0.000 0.451 90 E N -0.525 119.802 120.200 0.212 0.000 2.085 90 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 90 E C 1.817 178.442 176.600 0.041 0.000 0.994 90 E CA 0.884 57.430 56.400 0.243 0.000 0.801 90 E CB -0.203 29.741 29.700 0.407 0.000 0.743 90 E HN 0.225 nan 8.360 nan 0.000 0.453 91 F N -0.121 119.635 119.950 -0.324 0.000 2.095 91 F HA -0.216 4.311 4.527 -0.001 0.000 0.298 91 F C 1.555 176.999 175.800 -0.593 0.000 1.104 91 F CA 1.665 59.079 58.000 -0.976 0.000 1.232 91 F CB -0.498 37.811 39.000 -1.151 0.000 0.987 91 F HN 0.050 nan 8.300 nan 0.000 0.475 92 W N -0.179 120.908 121.300 -0.355 0.000 2.467 92 W HA -0.042 4.618 4.660 0.000 0.000 0.275 92 W C 2.778 179.092 176.519 -0.342 0.000 1.239 92 W CA 0.840 57.956 57.345 -0.382 0.000 1.266 92 W CB -0.658 28.721 29.460 -0.133 0.000 1.112 92 W HN -0.121 nan 8.180 nan 0.000 0.576 93 S N 0.488 116.153 115.700 -0.060 0.000 2.383 93 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 93 S C 1.665 176.092 174.600 -0.289 0.000 1.030 93 S CA 1.550 59.692 58.200 -0.097 0.000 1.002 93 S CB -0.273 62.936 63.200 0.014 0.000 0.829 93 S HN 0.214 nan 8.310 nan 0.000 0.467 94 I N -0.641 119.613 120.570 -0.528 0.000 2.729 94 I HA 0.124 4.293 4.170 -0.001 0.000 0.256 94 I C 1.715 177.503 176.117 -0.548 0.000 1.115 94 I CA 0.677 61.587 61.300 -0.651 0.000 1.446 94 I CB -0.455 36.967 38.000 -0.962 0.000 1.176 94 I HN 0.240 nan 8.210 nan 0.000 0.446 95 Y N 1.706 121.557 120.300 -0.747 0.000 2.207 95 Y HA -0.241 4.309 4.550 -0.001 0.000 0.287 95 Y C 2.033 177.621 175.900 -0.521 0.000 1.156 95 Y CA 2.164 59.807 58.100 -0.761 0.000 1.182 95 Y CB -0.818 36.902 38.460 -1.234 0.000 0.979 95 Y HN 0.321 nan 8.280 nan 0.000 0.521 96 N N -0.292 118.143 118.700 -0.441 0.000 2.609 96 N HA -0.125 4.615 4.740 -0.001 0.000 0.190 96 N C 0.637 175.627 175.510 -0.866 0.000 1.157 96 N CA 0.537 53.242 53.050 -0.575 0.000 0.918 96 N CB -0.002 38.354 38.487 -0.219 0.000 0.978 96 N HN 0.333 nan 8.380 nan 0.000 0.448 97 N N 0.113 118.407 118.700 -0.677 0.000 2.210 97 N HA 0.147 4.887 4.740 -0.001 0.000 0.203 97 N C 0.619 175.885 175.510 -0.406 0.000 1.175 97 N CA 0.326 53.093 53.050 -0.471 0.000 0.894 97 N CB 0.988 39.294 38.487 -0.301 0.000 1.041 97 N HN 0.357 nan 8.380 nan 0.000 0.506 98 I N -2.048 118.193 120.570 -0.548 0.000 3.994 98 I HA 0.261 4.430 4.170 -0.001 0.000 0.323 98 I C 0.313 176.094 176.117 -0.559 0.000 1.501 98 I CA -0.652 60.384 61.300 -0.439 0.000 1.112 98 I CB -0.240 37.485 38.000 -0.459 0.000 1.254 98 I HN -0.075 nan 8.210 nan 0.000 0.495 99 H N -0.349 118.286 119.070 -0.726 0.000 2.639 99 H HA 0.369 4.925 4.556 -0.001 0.000 0.373 99 H C -0.242 174.925 175.328 -0.268 0.000 1.372 99 H CA -0.421 55.106 56.048 -0.868 0.000 1.448 99 H CB 0.251 29.514 29.762 -0.833 0.000 1.544 99 H HN 0.220 nan 8.280 nan 0.000 0.615 109 D N 1.122 121.294 120.400 -0.381 0.000 2.375 109 D HA 0.678 5.317 4.640 -0.001 0.000 0.247 109 D C -1.361 174.737 176.300 -0.336 0.000 1.061 109 D CA 0.263 54.071 54.000 -0.319 0.000 0.834 109 D CB 1.437 42.062 40.800 -0.292 0.000 1.247 109 D HN 0.265 nan 8.370 nan 0.000 0.489 110 F N 1.921 121.747 119.950 -0.207 0.000 2.460 110 F HA 0.332 4.859 4.527 -0.000 0.000 0.341 110 F C -0.649 175.215 175.800 0.107 0.000 1.130 110 F CA -0.683 57.375 58.000 0.096 0.000 0.962 110 F CB 0.932 39.991 39.000 0.099 0.000 1.171 110 F HN 0.159 nan 8.300 nan 0.000 0.436 111 Y N 1.962 122.649 120.300 0.646 0.000 2.446 111 Y HA 0.553 5.103 4.550 -0.001 0.000 0.338 111 Y C -0.174 176.285 175.900 0.931 0.000 1.055 111 Y CA -1.396 57.088 58.100 0.640 0.000 1.101 111 Y CB 1.848 40.411 38.460 0.171 0.000 1.221 111 Y HN 0.515 nan 8.280 nan 0.000 0.460 112 C N 4.951 124.851 119.300 1.000 0.000 2.547 112 C HA 0.709 5.168 4.460 -0.001 0.000 0.327 112 C C -1.595 173.791 174.990 0.660 0.000 1.076 112 C CA -0.843 58.543 59.018 0.612 0.000 1.390 112 C CB -1.820 25.989 27.740 0.115 0.000 1.918 112 C HN 0.641 nan 8.230 nan 0.000 0.438 113 F N 3.336 123.541 119.950 0.425 0.000 2.546 113 F HA 0.542 5.069 4.527 -0.001 0.000 0.320 113 F C 0.632 176.586 175.800 0.257 0.000 1.076 113 F CA -0.784 57.422 58.000 0.343 0.000 0.928 113 F CB 1.423 40.480 39.000 0.097 0.000 1.189 113 F HN 0.388 nan 8.300 nan 0.000 0.465 114 K N 1.623 122.043 120.400 0.033 0.000 2.524 114 K HA -0.087 4.232 4.320 -0.001 0.000 0.279 114 K C 0.278 176.832 176.600 -0.077 0.000 0.993 114 K CA 0.252 56.264 56.287 -0.459 0.000 1.030 114 K CB 0.031 32.189 32.500 -0.570 0.000 0.891 114 K HN 0.648 nan 8.250 nan 0.000 0.488 115 H N 3.613 122.536 119.070 -0.246 0.000 3.140 115 H HA -0.136 4.420 4.556 -0.000 0.000 0.316 115 H C 0.201 175.523 175.328 -0.010 0.000 0.986 115 H CA 1.358 57.361 56.048 -0.074 0.000 1.397 115 H CB 0.301 29.986 29.762 -0.128 0.000 1.377 115 H HN 0.672 nan 8.280 nan 0.000 0.585 116 K N 2.282 122.480 120.400 -0.336 0.000 3.553 116 K HA -0.184 4.136 4.320 -0.001 0.000 0.303 116 K C -0.232 176.346 176.600 -0.036 0.000 1.327 116 K CA 1.145 57.276 56.287 -0.260 0.000 0.983 116 K CB -0.877 31.380 32.500 -0.404 0.000 1.275 116 K HN 0.569 nan 8.250 nan 0.000 0.453 117 I N 2.953 123.548 120.570 0.041 0.000 2.312 117 I HA 0.058 4.227 4.170 -0.001 0.000 0.291 117 I C 0.591 176.683 176.117 -0.043 0.000 1.031 117 I CA -0.192 61.147 61.300 0.064 0.000 1.293 117 I CB 0.813 38.916 38.000 0.172 0.000 1.403 117 I HN 0.024 nan 8.210 nan 0.000 0.484 118 E N 8.691 128.783 120.200 -0.181 0.000 2.259 118 E HA 0.175 4.525 4.350 -0.001 0.000 0.281 118 E C -2.121 174.035 176.600 -0.741 0.000 1.037 118 E CA -1.700 54.343 56.400 -0.596 0.000 0.854 118 E CB 0.624 30.101 29.700 -0.371 0.000 1.051 118 E HN 0.326 nan 8.360 nan 0.000 0.409 119 P HA 0.112 nan 4.420 nan 0.000 0.230 119 P C -0.908 175.853 177.300 -0.899 0.000 1.791 119 P CA 0.257 62.331 63.100 -1.710 0.000 1.020 119 P CB 0.018 30.133 31.700 -2.641 0.000 1.977 120 K N 0.195 120.432 120.400 -0.272 0.000 2.508 120 K HA 0.256 4.575 4.320 -0.001 0.000 0.260 120 K C 0.215 176.865 176.600 0.083 0.000 0.949 120 K CA -0.738 55.516 56.287 -0.055 0.000 0.834 120 K CB 1.360 33.811 32.500 -0.081 0.000 1.365 120 K HN -0.036 nan 8.250 nan 0.000 0.437 121 W N 1.704 122.935 121.300 -0.116 0.000 2.402 121 W HA -0.089 4.571 4.660 -0.001 0.000 0.286 121 W C 1.362 177.819 176.519 -0.103 0.000 1.221 121 W CA 0.877 58.083 57.345 -0.233 0.000 1.257 121 W CB -0.199 29.080 29.460 -0.301 0.000 1.120 121 W HN 0.660 nan 8.180 nan 0.000 0.551 122 E N 0.319 120.595 120.200 0.128 0.000 2.511 122 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 122 E C 0.160 176.793 176.600 0.055 0.000 1.066 122 E CA 0.474 56.923 56.400 0.082 0.000 0.871 122 E CB -0.529 29.207 29.700 0.061 0.000 0.863 122 E HN 0.215 nan 8.360 nan 0.000 0.520 123 D N 1.823 122.260 120.400 0.061 0.000 2.295 123 D HA 0.074 4.714 4.640 -0.001 0.000 0.248 123 D C -1.751 174.590 176.300 0.068 0.000 1.154 123 D CA -2.278 51.751 54.000 0.048 0.000 0.857 123 D CB 1.939 42.761 40.800 0.038 0.000 1.117 123 D HN -0.229 nan 8.370 nan 0.000 0.468 124 P HA -0.080 nan 4.420 nan 0.000 0.218 124 P C 1.331 178.661 177.300 0.050 0.000 1.146 124 P CA 0.915 64.038 63.100 0.039 0.000 0.813 124 P CB 0.302 32.016 31.700 0.024 0.000 0.778 125 I N -2.341 118.270 120.570 0.069 0.000 3.030 125 I HA -0.106 4.063 4.170 -0.001 0.000 0.270 125 I C 1.761 177.956 176.117 0.129 0.000 1.211 125 I CA 0.796 62.143 61.300 0.080 0.000 1.479 125 I CB -0.159 37.888 38.000 0.079 0.000 1.105 125 I HN 0.005 nan 8.210 nan 0.000 0.447 126 C N 0.219 119.624 119.300 0.175 0.000 2.674 126 C HA 0.268 4.727 4.460 -0.001 0.000 0.276 126 C C 3.007 178.142 174.990 0.242 0.000 1.300 126 C CA 0.359 59.548 59.018 0.285 0.000 1.732 126 C CB -0.491 27.477 27.740 0.380 0.000 2.076 126 C HN 0.531 nan 8.230 nan 0.000 0.548 127 A N 1.016 123.917 122.820 0.135 0.000 1.978 127 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 127 A C 1.585 179.180 177.584 0.018 0.000 1.170 127 A CA 1.752 53.836 52.037 0.079 0.000 0.636 127 A CB -0.352 18.673 19.000 0.042 0.000 0.810 127 A HN 0.671 nan 8.150 nan 0.000 0.448 128 N N -0.650 118.047 118.700 -0.006 0.000 2.282 128 N HA 0.199 4.939 4.740 -0.001 0.000 0.240 128 N C 0.539 175.951 175.510 -0.164 0.000 1.182 128 N CA 0.634 53.623 53.050 -0.101 0.000 0.874 128 N CB 0.788 39.223 38.487 -0.086 0.000 1.126 128 N HN 0.432 nan 8.380 nan 0.000 0.516 129 G N -1.095 107.635 108.800 -0.117 0.000 2.782 129 G HA2 0.735 4.695 3.960 -0.001 0.000 0.201 129 G HA3 0.735 4.695 3.960 -0.001 0.000 0.201 129 G C 0.037 174.571 174.900 -0.611 0.000 1.374 129 G CA -0.126 44.852 45.100 -0.203 0.000 1.039 129 G HN 0.199 nan 8.290 nan 0.000 0.576 130 G N -1.454 106.834 108.800 -0.853 0.000 2.570 130 G HA2 0.611 4.571 3.960 -0.001 0.000 0.310 130 G HA3 0.611 4.571 3.960 -0.001 0.000 0.310 130 G C -1.587 172.537 174.900 -1.293 0.000 1.266 130 G CA -0.113 44.060 45.100 -1.544 0.000 0.825 130 G HN 0.990 nan 8.290 nan 0.000 0.483 131 K N -1.295 118.241 120.400 -1.440 0.000 2.562 131 K HA 0.503 4.822 4.320 -0.001 0.000 0.267 131 K C -2.052 174.226 176.600 -0.537 0.000 0.938 131 K CA -1.004 54.889 56.287 -0.658 0.000 0.840 131 K CB 1.767 34.112 32.500 -0.259 0.000 1.390 131 K HN 0.499 nan 8.250 nan 0.000 0.428 132 W N 1.364 122.726 121.300 0.104 0.000 2.496 132 W HA 0.451 5.111 4.660 -0.001 0.000 0.327 132 W C -0.448 176.288 176.519 0.362 0.000 1.086 132 W CA -0.418 57.106 57.345 0.298 0.000 1.222 132 W CB 2.440 32.173 29.460 0.455 0.000 1.304 132 W HN 0.408 nan 8.180 nan 0.000 0.547 133 T N 2.139 117.066 114.554 0.622 0.000 2.886 133 T HA 0.692 5.041 4.350 -0.001 0.000 0.292 133 T C -0.828 174.043 174.700 0.285 0.000 1.012 133 T CA -0.627 61.760 62.100 0.478 0.000 0.982 133 T CB 1.456 70.504 68.868 0.301 0.000 1.018 133 T HN 0.465 nan 8.240 nan 0.000 0.451 134 A N 3.489 126.396 122.820 0.145 0.000 2.331 134 A HA 0.736 5.056 4.320 -0.001 0.000 0.320 134 A C -0.312 177.184 177.584 -0.146 0.000 1.138 134 A CA -0.864 50.918 52.037 -0.425 0.000 0.790 134 A CB 0.745 19.190 19.000 -0.926 0.000 1.206 134 A HN 0.779 nan 8.150 nan 0.000 0.470 135 N N 0.969 119.588 118.700 -0.135 0.000 2.399 135 N HA 0.577 5.316 4.740 -0.001 0.000 0.295 135 N C -1.767 173.560 175.510 -0.304 0.000 1.048 135 N CA 0.098 53.117 53.050 -0.052 0.000 0.886 135 N CB 1.610 40.135 38.487 0.064 0.000 1.185 135 N HN 0.612 nan 8.380 nan 0.000 0.487 136 Y N 0.289 120.690 120.300 0.168 0.000 2.512 136 Y HA 0.384 4.934 4.550 -0.000 0.000 0.348 136 Y C -2.069 173.889 175.900 0.097 0.000 0.990 136 Y CA -1.964 56.220 58.100 0.139 0.000 1.033 136 Y CB 1.472 40.010 38.460 0.131 0.000 1.259 136 Y HN 0.403 nan 8.280 nan 0.000 0.461 137 P HA -0.004 nan 4.420 nan 0.000 0.268 137 P C -0.787 176.603 177.300 0.150 0.000 1.208 137 P CA -0.418 62.776 63.100 0.158 0.000 0.777 137 P CB 0.615 32.392 31.700 0.129 0.000 0.875 138 K N 1.858 122.320 120.400 0.103 0.000 2.511 138 K HA 0.239 4.558 4.320 -0.001 0.000 0.280 138 K C 1.162 177.804 176.600 0.069 0.000 1.008 138 K CA 1.379 57.715 56.287 0.081 0.000 1.050 138 K CB -0.986 31.550 32.500 0.059 0.000 0.889 138 K HN 0.714 nan 8.250 nan 0.000 0.484 139 G N 3.585 112.419 108.800 0.058 0.000 2.160 139 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.251 139 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.251 139 G C 0.255 175.176 174.900 0.036 0.000 1.008 139 G CA 0.736 45.860 45.100 0.040 0.000 0.724 139 G HN 0.665 nan 8.290 nan 0.000 0.514 140 K N -0.279 120.146 120.400 0.043 0.000 2.469 140 K HA 0.225 4.545 4.320 -0.001 0.000 0.204 140 K C 1.734 178.242 176.600 -0.153 0.000 1.047 140 K CA 0.612 56.909 56.287 0.017 0.000 1.072 140 K CB 0.656 33.219 32.500 0.105 0.000 0.863 140 K HN 0.447 nan 8.250 nan 0.000 0.530 141 S N -0.570 115.006 115.700 -0.207 0.000 2.539 141 S HA 0.051 4.520 4.470 -0.001 0.000 0.221 141 S C 0.911 175.393 174.600 -0.197 0.000 0.987 141 S CA -0.057 57.857 58.200 -0.478 0.000 0.929 141 S CB 0.198 63.232 63.200 -0.276 0.000 0.832 141 S HN 0.028 nan 8.310 nan 0.000 0.492 142 D N 3.003 123.357 120.400 -0.078 0.000 2.092 142 D HA -0.071 4.569 4.640 -0.001 0.000 0.193 142 D C 1.745 178.029 176.300 -0.026 0.000 0.994 142 D CA 1.779 55.795 54.000 0.028 0.000 0.828 142 D CB -0.671 40.176 40.800 0.079 0.000 0.963 142 D HN 0.402 nan 8.370 nan 0.000 0.450 143 T N -0.259 114.204 114.554 -0.152 0.000 2.904 143 T HA -0.038 4.312 4.350 -0.001 0.000 0.267 143 T C 2.070 176.444 174.700 -0.544 0.000 1.059 143 T CA 0.917 62.784 62.100 -0.389 0.000 1.137 143 T CB -0.057 68.603 68.868 -0.346 0.000 0.879 143 T HN -0.001 nan 8.240 nan 0.000 0.467 144 S N 0.058 115.616 115.700 -0.237 0.000 2.406 144 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 144 S C 1.555 176.260 174.600 0.175 0.000 1.020 144 S CA 0.324 58.504 58.200 -0.033 0.000 0.965 144 S CB -0.263 62.870 63.200 -0.112 0.000 0.798 144 S HN 0.656 nan 8.310 nan 0.000 0.488 145 W N 2.015 123.285 121.300 -0.051 0.000 2.354 145 W HA -0.182 4.477 4.660 -0.001 0.000 0.315 145 W C 1.911 178.443 176.519 0.021 0.000 1.206 145 W CA 0.788 58.170 57.345 0.062 0.000 1.290 145 W CB -0.372 29.123 29.460 0.058 0.000 1.152 145 W HN 0.290 nan 8.180 nan 0.000 0.489 146 L N 0.975 122.116 121.223 -0.137 0.000 2.013 146 L HA -0.304 4.036 4.340 -0.001 0.000 0.212 146 L C 2.318 179.073 176.870 -0.192 0.000 1.073 146 L CA 2.116 56.766 54.840 -0.318 0.000 0.753 146 L CB -1.558 40.355 42.059 -0.243 0.000 0.890 146 L HN 0.028 nan 8.230 nan 0.000 0.432 147 Y N -0.635 119.634 120.300 -0.051 0.000 2.497 147 Y HA -0.096 4.453 4.550 -0.001 0.000 0.292 147 Y C 2.584 178.456 175.900 -0.047 0.000 1.137 147 Y CA 1.163 59.234 58.100 -0.048 0.000 1.285 147 Y CB -1.455 37.031 38.460 0.044 0.000 0.991 147 Y HN 0.236 nan 8.280 nan 0.000 0.556 148 T N -0.127 114.522 114.554 0.158 0.000 2.852 148 T HA -0.033 4.316 4.350 -0.001 0.000 0.256 148 T C 2.179 176.798 174.700 -0.135 0.000 1.038 148 T CA 0.652 62.892 62.100 0.232 0.000 1.141 148 T CB -0.419 68.720 68.868 0.452 0.000 0.869 148 T HN 0.173 nan 8.240 nan 0.000 0.439 149 L N 0.687 121.653 121.223 -0.429 0.000 2.042 149 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 149 L C 2.359 178.825 176.870 -0.673 0.000 1.076 149 L CA 1.258 55.702 54.840 -0.660 0.000 0.749 149 L CB -0.516 41.068 42.059 -0.793 0.000 0.893 149 L HN 0.258 nan 8.230 nan 0.000 0.432 150 L N -1.053 119.853 121.223 -0.529 0.000 2.179 150 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 150 L C 2.782 179.393 176.870 -0.432 0.000 1.096 150 L CA 0.782 55.314 54.840 -0.513 0.000 0.779 150 L CB -0.581 41.283 42.059 -0.325 0.000 0.922 150 L HN 0.189 nan 8.230 nan 0.000 0.443 151 A N -0.308 122.277 122.820 -0.392 0.000 1.969 151 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 151 A C 2.300 179.768 177.584 -0.193 0.000 1.169 151 A CA 1.401 53.133 52.037 -0.508 0.000 0.635 151 A CB -0.288 18.303 19.000 -0.682 0.000 0.810 151 A HN 0.295 nan 8.150 nan 0.000 0.445 152 M N -0.414 119.096 119.600 -0.149 0.000 2.115 152 M HA 0.004 4.484 4.480 -0.001 0.000 0.261 152 M C 2.287 178.418 176.300 -0.282 0.000 1.079 152 M CA 1.721 56.939 55.300 -0.136 0.000 1.143 152 M CB -0.540 31.765 32.600 -0.492 0.000 1.332 152 M HN 0.639 nan 8.290 nan 0.000 0.421 153 I N -2.226 117.963 120.570 -0.635 0.000 2.493 153 I HA 0.022 4.192 4.170 -0.001 0.000 0.254 153 I C 1.850 177.866 176.117 -0.168 0.000 1.160 153 I CA 1.514 62.495 61.300 -0.532 0.000 1.445 153 I CB -0.952 36.593 38.000 -0.758 0.000 1.086 153 I HN 0.205 nan 8.210 nan 0.000 0.433 154 G N 0.493 109.159 108.800 -0.222 0.000 2.985 154 G HA2 0.027 3.987 3.960 -0.001 0.000 0.209 154 G HA3 0.027 3.987 3.960 -0.001 0.000 0.209 154 G C 0.379 175.247 174.900 -0.054 0.000 1.165 154 G CA -0.113 44.903 45.100 -0.140 0.000 0.776 154 G HN 0.505 nan 8.290 nan 0.000 0.541 155 E N -0.147 120.069 120.200 0.026 0.000 2.230 155 E HA -0.204 4.145 4.350 -0.001 0.000 0.206 155 E C 0.729 177.374 176.600 0.074 0.000 1.309 155 E CA 0.641 57.112 56.400 0.119 0.000 0.697 155 E CB -1.689 28.081 29.700 0.117 0.000 1.146 155 E HN 0.654 nan 8.360 nan 0.000 0.363 156 Q N -1.102 118.698 119.800 0.001 0.000 2.319 156 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 156 Q C 0.217 176.214 176.000 -0.005 0.000 0.896 156 Q CA 0.211 55.943 55.803 -0.118 0.000 0.942 156 Q CB 0.368 28.823 28.738 -0.472 0.000 1.083 156 Q HN 0.204 nan 8.270 nan 0.000 0.510 157 F N 0.972 121.042 119.950 0.200 0.000 2.396 157 F HA 0.097 4.624 4.527 -0.001 0.000 0.343 157 F C 1.274 177.154 175.800 0.133 0.000 1.104 157 F CA -0.524 57.609 58.000 0.221 0.000 1.161 157 F CB 0.862 39.990 39.000 0.212 0.000 1.146 157 F HN -0.117 nan 8.300 nan 0.000 0.522 158 D N 0.206 120.777 120.400 0.285 0.000 2.218 158 D HA -0.154 4.485 4.640 -0.001 0.000 0.204 158 D C 1.047 177.343 176.300 -0.005 0.000 0.976 158 D CA 1.533 55.601 54.000 0.112 0.000 0.853 158 D CB 0.010 40.864 40.800 0.089 0.000 0.939 158 D HN 0.545 nan 8.370 nan 0.000 0.481 159 H N -0.619 118.551 119.070 0.166 0.000 2.481 159 H HA 0.236 4.792 4.556 -0.001 0.000 0.273 159 H C 1.657 177.044 175.328 0.099 0.000 1.145 159 H CA -0.112 55.997 56.048 0.101 0.000 0.964 159 H CB 0.487 30.289 29.762 0.067 0.000 1.722 159 H HN 0.053 nan 8.280 nan 0.000 0.573 160 G N 0.945 109.869 108.800 0.207 0.000 2.596 160 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.223 160 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.223 160 G C 1.357 176.320 174.900 0.106 0.000 1.120 160 G CA 1.367 46.576 45.100 0.182 0.000 0.752 160 G HN 0.395 nan 8.290 nan 0.000 0.596 161 D N -0.274 120.174 120.400 0.079 0.000 2.350 161 D HA -0.018 4.622 4.640 -0.001 0.000 0.216 161 D C 2.120 178.444 176.300 0.040 0.000 0.968 161 D CA 0.597 54.624 54.000 0.045 0.000 0.894 161 D CB 0.091 40.910 40.800 0.032 0.000 0.909 161 D HN 0.261 nan 8.370 nan 0.000 0.520 162 E N -0.272 119.962 120.200 0.058 0.000 2.442 162 E HA 0.070 4.420 4.350 -0.001 0.000 0.195 162 E C 0.413 177.029 176.600 0.026 0.000 1.030 162 E CA 0.038 56.465 56.400 0.045 0.000 0.869 162 E CB 0.461 30.194 29.700 0.056 0.000 0.857 162 E HN 0.438 nan 8.360 nan 0.000 0.505 163 I N 0.687 121.259 120.570 0.003 0.000 2.471 163 I HA -0.056 4.114 4.170 -0.001 0.000 0.286 163 I C 1.032 177.138 176.117 -0.019 0.000 1.079 163 I CA -0.301 60.977 61.300 -0.035 0.000 1.398 163 I CB 1.054 39.009 38.000 -0.075 0.000 1.403 163 I HN -0.020 nan 8.210 nan 0.000 0.530 164 C N 4.277 123.547 119.300 -0.049 0.000 2.525 164 C HA 0.525 4.985 4.460 -0.001 0.000 0.291 164 C C 1.038 175.728 174.990 -0.500 0.000 1.351 164 C CA 0.417 59.364 59.018 -0.118 0.000 1.771 164 C CB -0.628 27.176 27.740 0.106 0.000 2.177 164 C HN 0.999 nan 8.230 nan 0.000 0.510 165 G N -0.678 107.719 108.800 -0.672 0.000 2.356 165 G HA2 0.531 4.491 3.960 -0.001 0.000 0.300 165 G HA3 0.531 4.491 3.960 -0.001 0.000 0.300 165 G C -1.958 172.577 174.900 -0.608 0.000 1.331 165 G CA 0.140 44.668 45.100 -0.954 0.000 0.905 165 G HN 0.671 nan 8.290 nan 0.000 0.587 166 A N -1.524 121.205 122.820 -0.151 0.000 2.515 166 A HA 1.028 5.347 4.320 -0.001 0.000 0.296 166 A C -0.989 176.918 177.584 0.537 0.000 1.094 166 A CA -0.232 51.936 52.037 0.218 0.000 0.718 166 A CB 2.061 21.239 19.000 0.295 0.000 1.307 166 A HN 2.260 nan 8.150 nan 0.000 0.408 167 V N 0.676 120.820 119.914 0.383 0.000 2.971 167 V HA 0.754 4.874 4.120 -0.001 0.000 0.309 167 V C -1.474 174.534 176.094 -0.143 0.000 1.130 167 V CA -0.533 61.785 62.300 0.029 0.000 0.964 167 V CB 1.947 33.536 31.823 -0.389 0.000 1.029 167 V HN 1.443 nan 8.190 nan 0.000 0.427 168 V N 5.750 125.340 119.914 -0.540 0.000 2.448 168 V HA 0.632 4.752 4.120 -0.001 0.000 0.295 168 V C -0.505 175.418 176.094 -0.285 0.000 1.025 168 V CA -0.445 61.563 62.300 -0.486 0.000 0.859 168 V CB 1.848 33.070 31.823 -1.002 0.000 0.988 168 V HN 1.055 nan 8.190 nan 0.000 0.431 169 N N 5.063 123.690 118.700 -0.123 0.000 2.501 169 N HA 0.494 5.234 4.740 -0.001 0.000 0.245 169 N C -0.986 174.511 175.510 -0.021 0.000 0.974 169 N CA -0.429 52.581 53.050 -0.067 0.000 0.941 169 N CB 1.889 40.379 38.487 0.004 0.000 1.122 169 N HN 0.449 nan 8.380 nan 0.000 0.507 170 V N 3.504 123.401 119.914 -0.029 0.000 2.348 170 V HA 0.426 4.545 4.120 -0.001 0.000 0.270 170 V C 0.561 176.663 176.094 0.014 0.000 1.037 170 V CA -0.337 61.967 62.300 0.007 0.000 0.872 170 V CB 0.084 31.918 31.823 0.019 0.000 1.002 170 V HN 0.685 nan 8.190 nan 0.000 0.464 171 R N 3.025 123.543 120.500 0.031 0.000 3.460 171 R HA 0.596 4.936 4.340 -0.001 0.000 0.219 171 R C 1.390 177.713 176.300 0.037 0.000 1.633 171 R CA -0.294 55.825 56.100 0.031 0.000 0.940 171 R CB -0.100 30.224 30.300 0.040 0.000 1.845 171 R HN 0.553 nan 8.270 nan 0.000 0.528 172 G N 0.131 108.954 108.800 0.038 0.000 2.798 172 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.202 172 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.202 172 G C 1.051 175.975 174.900 0.041 0.000 1.432 172 G CA 1.129 46.251 45.100 0.036 0.000 0.861 172 G HN 0.524 nan 8.290 nan 0.000 0.598 173 R N -0.360 120.166 120.500 0.044 0.000 2.694 173 R HA 0.785 5.124 4.340 -0.001 0.000 0.334 173 R C 0.269 176.604 176.300 0.059 0.000 1.143 173 R CA 0.835 56.963 56.100 0.047 0.000 1.073 173 R CB -0.635 29.689 30.300 0.040 0.000 1.366 173 R HN 1.305 nan 8.270 nan 0.000 0.577 174 A N -0.366 122.494 122.820 0.066 0.000 2.564 174 A HA 0.775 5.095 4.320 -0.001 0.000 0.291 174 A C -1.646 175.995 177.584 0.096 0.000 1.102 174 A CA -0.688 51.401 52.037 0.087 0.000 0.660 174 A CB 1.182 20.234 19.000 0.086 0.000 1.283 174 A HN 0.339 nan 8.150 nan 0.000 0.430 175 E N 0.232 120.513 120.200 0.134 0.000 2.352 175 E HA 0.494 4.844 4.350 -0.001 0.000 0.280 175 E C -1.483 175.244 176.600 0.212 0.000 0.930 175 E CA -0.867 55.620 56.400 0.145 0.000 0.765 175 E CB 2.716 32.498 29.700 0.137 0.000 1.219 175 E HN 0.674 nan 8.360 nan 0.000 0.434 176 K N 1.836 122.346 120.400 0.183 0.000 2.482 176 K HA 0.672 4.991 4.320 -0.001 0.000 0.257 176 K C -1.118 175.625 176.600 0.240 0.000 0.969 176 K CA -0.824 55.609 56.287 0.244 0.000 0.842 176 K CB 1.793 34.414 32.500 0.201 0.000 1.359 176 K HN 0.404 nan 8.250 nan 0.000 0.441 177 I N 1.158 121.949 120.570 0.368 0.000 2.509 177 I HA 0.286 4.456 4.170 -0.001 0.000 0.293 177 I C -0.756 175.720 176.117 0.599 0.000 1.020 177 I CA -0.807 60.770 61.300 0.461 0.000 1.088 177 I CB 2.316 40.713 38.000 0.662 0.000 1.267 177 I HN 0.608 nan 8.210 nan 0.000 0.430 178 S N 5.916 121.918 115.700 0.503 0.000 2.526 178 S HA 0.633 5.103 4.470 -0.001 0.000 0.293 178 S C -0.485 174.283 174.600 0.280 0.000 1.092 178 S CA -0.601 57.886 58.200 0.477 0.000 0.980 178 S CB 1.932 65.454 63.200 0.536 0.000 1.048 178 S HN 0.339 nan 8.310 nan 0.000 0.483 179 I N 2.250 122.806 120.570 -0.023 0.000 2.359 179 I HA 0.342 4.511 4.170 -0.001 0.000 0.294 179 I C -1.143 175.154 176.117 0.300 0.000 0.987 179 I CA -0.450 60.793 61.300 -0.095 0.000 1.225 179 I CB 1.078 38.710 38.000 -0.613 0.000 1.366 179 I HN 0.546 nan 8.210 nan 0.000 0.466 180 W N 5.118 126.404 121.300 -0.023 0.000 2.478 180 W HA 0.480 5.140 4.660 -0.000 0.000 0.318 180 W C 0.403 176.932 176.519 0.018 0.000 1.062 180 W CA -0.575 56.830 57.345 0.099 0.000 1.210 180 W CB 1.725 31.364 29.460 0.299 0.000 1.325 180 W HN 0.422 nan 8.180 nan 0.000 0.496 181 T N -0.900 113.795 114.554 0.236 0.000 2.888 181 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 181 T C 0.636 175.410 174.700 0.122 0.000 1.063 181 T CA -0.840 61.355 62.100 0.158 0.000 1.010 181 T CB 2.603 71.576 68.868 0.175 0.000 1.214 181 T HN 0.361 nan 8.240 nan 0.000 0.533 182 K N 0.015 120.464 120.400 0.081 0.000 2.099 182 K HA 0.171 4.491 4.320 -0.001 0.000 0.203 182 K C 0.270 176.867 176.600 -0.004 0.000 1.047 182 K CA 0.478 56.797 56.287 0.054 0.000 0.963 182 K CB 0.141 32.666 32.500 0.041 0.000 0.759 182 K HN 0.462 nan 8.250 nan 0.000 0.451 183 N N 0.431 119.114 118.700 -0.027 0.000 2.841 183 N HA 0.171 4.911 4.740 -0.001 0.000 0.257 183 N C -0.196 175.235 175.510 -0.131 0.000 1.396 183 N CA 0.002 53.007 53.050 -0.076 0.000 0.823 183 N CB 1.742 40.201 38.487 -0.048 0.000 1.162 183 N HN 0.065 nan 8.380 nan 0.000 0.503 184 A N 0.902 123.588 122.820 -0.224 0.000 1.978 184 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 184 A C 2.084 179.520 177.584 -0.247 0.000 1.170 184 A CA 2.025 53.863 52.037 -0.331 0.000 0.636 184 A CB -0.230 18.180 19.000 -0.983 0.000 0.810 184 A HN 0.530 nan 8.150 nan 0.000 0.448 185 S N -0.369 115.202 115.700 -0.215 0.000 2.522 185 S HA -0.033 4.436 4.470 -0.001 0.000 0.227 185 S C 0.809 175.430 174.600 0.035 0.000 0.986 185 S CA 0.490 58.683 58.200 -0.011 0.000 0.929 185 S CB -0.433 62.744 63.200 -0.039 0.000 0.769 185 S HN 0.458 nan 8.310 nan 0.000 0.529 186 N N 2.492 121.158 118.700 -0.057 0.000 2.663 186 N HA 0.132 4.872 4.740 -0.001 0.000 0.250 186 N C 0.695 176.057 175.510 -0.247 0.000 1.129 186 N CA -0.065 52.918 53.050 -0.112 0.000 0.995 186 N CB 0.479 38.900 38.487 -0.111 0.000 1.324 186 N HN 0.586 nan 8.380 nan 0.000 0.512 187 E N 2.436 122.466 120.200 -0.283 0.000 2.110 187 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 187 E C 1.234 177.496 176.600 -0.564 0.000 0.988 187 E CA 1.090 57.066 56.400 -0.707 0.000 0.804 187 E CB 0.201 29.601 29.700 -0.500 0.000 0.745 187 E HN 0.655 nan 8.360 nan 0.000 0.458 188 A N 0.854 123.471 122.820 -0.338 0.000 1.968 188 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 188 A C 2.294 179.632 177.584 -0.411 0.000 1.169 188 A CA 1.384 53.255 52.037 -0.277 0.000 0.638 188 A CB -0.424 18.480 19.000 -0.160 0.000 0.812 188 A HN 0.381 nan 8.150 nan 0.000 0.446 189 A N -1.136 121.376 122.820 -0.514 0.000 1.929 189 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 189 A C 2.106 179.442 177.584 -0.413 0.000 1.176 189 A CA 1.449 53.016 52.037 -0.782 0.000 0.628 189 A CB -0.328 18.396 19.000 -0.460 0.000 0.816 189 A HN 0.434 nan 8.150 nan 0.000 0.444 190 Q N -0.443 119.152 119.800 -0.342 0.000 2.137 190 Q HA -0.013 4.327 4.340 -0.001 0.000 0.198 190 Q C 2.211 178.321 176.000 0.183 0.000 0.960 190 Q CA 1.246 56.940 55.803 -0.183 0.000 0.847 190 Q CB -0.719 27.585 28.738 -0.723 0.000 0.915 190 Q HN 0.439 nan 8.270 nan 0.000 0.448 191 V N 0.721 120.601 119.914 -0.056 0.000 2.548 191 V HA -0.163 3.957 4.120 -0.001 0.000 0.249 191 V C 2.428 178.472 176.094 -0.083 0.000 1.055 191 V CA 1.696 63.995 62.300 -0.001 0.000 1.065 191 V CB -0.280 31.481 31.823 -0.104 0.000 0.681 191 V HN 0.328 nan 8.190 nan 0.000 0.462 192 S N -0.258 115.384 115.700 -0.097 0.000 2.357 192 S HA -0.098 4.372 4.470 -0.001 0.000 0.221 192 S C 1.909 176.538 174.600 0.048 0.000 1.031 192 S CA 1.457 59.643 58.200 -0.023 0.000 0.982 192 S CB -0.255 62.957 63.200 0.021 0.000 0.853 192 S HN 0.516 nan 8.310 nan 0.000 0.458 193 I N 1.310 121.926 120.570 0.077 0.000 2.286 193 I HA -0.080 4.090 4.170 -0.001 0.000 0.248 193 I C 2.621 178.765 176.117 0.045 0.000 1.115 193 I CA 1.148 62.550 61.300 0.170 0.000 1.392 193 I CB -0.681 37.376 38.000 0.094 0.000 1.065 193 I HN 0.446 nan 8.210 nan 0.000 0.418 194 G N 0.446 109.047 108.800 -0.332 0.000 2.402 194 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 194 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 194 G C 1.719 176.392 174.900 -0.377 0.000 1.162 194 G CA 0.494 45.053 45.100 -0.902 0.000 0.777 194 G HN 0.272 nan 8.290 nan 0.000 0.539 195 K N -0.073 120.176 120.400 -0.253 0.000 2.057 195 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 195 K C 2.603 179.109 176.600 -0.157 0.000 1.050 195 K CA 1.144 57.333 56.287 -0.164 0.000 0.935 195 K CB -0.164 32.265 32.500 -0.119 0.000 0.715 195 K HN 0.316 nan 8.250 nan 0.000 0.439 196 Q N -0.839 118.884 119.800 -0.129 0.000 2.079 196 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 196 Q C 1.786 177.474 176.000 -0.519 0.000 0.974 196 Q CA 1.487 57.064 55.803 -0.376 0.000 0.840 196 Q CB -0.168 28.438 28.738 -0.222 0.000 0.898 196 Q HN 0.446 nan 8.270 nan 0.000 0.430 197 W N 1.764 122.981 121.300 -0.139 0.000 2.388 197 W HA -0.094 4.566 4.660 -0.001 0.000 0.294 197 W C 1.627 178.168 176.519 0.037 0.000 1.212 197 W CA 1.059 58.486 57.345 0.136 0.000 1.271 197 W CB -0.016 29.607 29.460 0.272 0.000 1.126 197 W HN -0.063 nan 8.180 nan 0.000 0.535 198 K N 0.016 120.372 120.400 -0.073 0.000 2.097 198 K HA -0.199 4.120 4.320 -0.001 0.000 0.205 198 K C 1.978 178.525 176.600 -0.088 0.000 1.050 198 K CA 1.878 58.090 56.287 -0.125 0.000 0.938 198 K CB -0.312 32.156 32.500 -0.054 0.000 0.718 198 K HN 0.406 nan 8.250 nan 0.000 0.442 199 E N -0.029 120.072 120.200 -0.165 0.000 2.216 199 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 199 E C 1.491 178.040 176.600 -0.085 0.000 0.988 199 E CA 0.697 57.002 56.400 -0.158 0.000 0.834 199 E CB -0.181 29.384 29.700 -0.224 0.000 0.772 199 E HN 0.130 nan 8.360 nan 0.000 0.479 200 F N 1.421 121.357 119.950 -0.023 0.000 2.234 200 F HA 0.073 4.599 4.527 -0.000 0.000 0.299 200 F C 2.068 177.869 175.800 0.001 0.000 1.087 200 F CA 0.647 58.626 58.000 -0.036 0.000 1.340 200 F CB -0.184 38.838 39.000 0.038 0.000 1.031 200 F HN 0.022 nan 8.300 nan 0.000 0.500 201 L N -0.770 120.553 121.223 0.167 0.000 2.585 201 L HA 0.053 4.393 4.340 -0.001 0.000 0.226 201 L C 0.324 177.309 176.870 0.192 0.000 1.113 201 L CA 0.329 55.275 54.840 0.176 0.000 0.876 201 L CB -0.358 41.662 42.059 -0.064 0.000 1.072 201 L HN 0.059 nan 8.230 nan 0.000 0.468 202 D N -0.029 120.439 120.400 0.114 0.000 2.708 202 D HA -0.305 4.335 4.640 -0.001 0.000 0.236 202 D C -0.282 176.084 176.300 0.109 0.000 1.146 202 D CA 0.620 54.674 54.000 0.089 0.000 0.662 202 D CB -1.334 39.527 40.800 0.101 0.000 1.059 202 D HN 0.334 nan 8.370 nan 0.000 0.428 203 Y N 0.484 120.756 120.300 -0.046 0.000 2.350 203 Y HA 0.450 5.000 4.550 -0.001 0.000 0.340 203 Y C 1.005 176.857 175.900 -0.080 0.000 1.006 203 Y CA -0.428 57.627 58.100 -0.075 0.000 1.166 203 Y CB 0.689 39.044 38.460 -0.175 0.000 1.168 203 Y HN -0.047 nan 8.280 nan 0.000 0.502 204 N N 3.878 122.351 118.700 -0.380 0.000 2.184 204 N HA 0.056 4.795 4.740 -0.001 0.000 0.206 204 N C -0.659 174.698 175.510 -0.255 0.000 1.151 204 N CA 0.212 53.125 53.050 -0.229 0.000 0.878 204 N CB 0.549 38.935 38.487 -0.168 0.000 1.014 204 N HN 0.748 nan 8.380 nan 0.000 0.512 205 E N 0.244 120.161 120.200 -0.472 0.000 2.250 205 E HA 0.277 4.627 4.350 -0.001 0.000 0.265 205 E C -0.303 176.332 176.600 0.058 0.000 1.033 205 E CA -0.375 55.895 56.400 -0.216 0.000 0.888 205 E CB 0.994 30.529 29.700 -0.274 0.000 1.151 205 E HN -0.108 nan 8.360 nan 0.000 0.412 206 T N 2.483 117.091 114.554 0.090 0.000 2.870 206 T HA 0.188 4.538 4.350 -0.001 0.000 0.300 206 T C 0.059 174.909 174.700 0.250 0.000 0.989 206 T CA 0.187 62.379 62.100 0.153 0.000 1.139 206 T CB 0.081 69.019 68.868 0.117 0.000 0.920 206 T HN 0.245 nan 8.240 nan 0.000 0.537 207 M N 2.017 121.796 119.600 0.299 0.000 2.654 207 M HA 0.644 5.123 4.480 -0.001 0.000 0.310 207 M C 0.648 177.276 176.300 0.547 0.000 1.211 207 M CA -0.936 54.607 55.300 0.405 0.000 0.947 207 M CB 1.654 34.535 32.600 0.468 0.000 1.647 207 M HN 0.653 nan 8.290 nan 0.000 0.481 208 G N 0.612 109.715 108.800 0.505 0.000 2.495 208 G HA2 0.676 4.636 3.960 -0.001 0.000 0.318 208 G HA3 0.676 4.636 3.960 -0.001 0.000 0.318 208 G C -2.128 172.865 174.900 0.155 0.000 1.257 208 G CA -0.414 44.899 45.100 0.355 0.000 0.962 208 G HN 0.572 nan 8.290 nan 0.000 0.483 209 F N 2.126 121.839 119.950 -0.394 0.000 2.410 209 F HA 0.682 5.208 4.527 -0.001 0.000 0.349 209 F C -0.063 175.462 175.800 -0.458 0.000 1.117 209 F CA -0.986 56.523 58.000 -0.819 0.000 1.104 209 F CB 0.975 39.264 39.000 -1.186 0.000 1.122 209 F HN 0.178 nan 8.300 nan 0.000 0.483 210 I N 6.274 126.318 120.570 -0.877 0.000 2.474 210 I HA 0.247 4.417 4.170 -0.001 0.000 0.294 210 I C -0.970 174.750 176.117 -0.662 0.000 1.005 210 I CA -0.874 60.068 61.300 -0.597 0.000 1.113 210 I CB 1.360 39.128 38.000 -0.386 0.000 1.289 210 I HN 0.320 nan 8.210 nan 0.000 0.436 211 F N 4.406 123.975 119.950 -0.636 0.000 2.427 211 F HA 0.222 4.749 4.527 -0.001 0.000 0.352 211 F C 1.600 177.067 175.800 -0.555 0.000 1.100 211 F CA -0.356 57.313 58.000 -0.553 0.000 1.191 211 F CB 0.268 39.060 39.000 -0.346 0.000 1.128 211 F HN 0.498 nan 8.300 nan 0.000 0.533 212 H N 0.437 119.250 119.070 -0.427 0.000 2.423 212 H HA -0.161 4.395 4.556 -0.001 0.000 0.297 212 H C 1.496 176.407 175.328 -0.696 0.000 1.075 212 H CA 1.243 56.866 56.048 -0.708 0.000 1.342 212 H CB 0.278 29.699 29.762 -0.569 0.000 1.395 212 H HN 0.593 nan 8.280 nan 0.000 0.530 213 D N -0.048 120.191 120.400 -0.268 0.000 2.264 213 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 213 D C 1.347 177.503 176.300 -0.239 0.000 0.966 213 D CA 0.915 54.783 54.000 -0.219 0.000 0.864 213 D CB 0.082 40.813 40.800 -0.115 0.000 0.933 213 D HN 0.275 nan 8.370 nan 0.000 0.499 214 D N -0.779 119.476 120.400 -0.241 0.000 2.269 214 D HA 0.114 4.754 4.640 -0.001 0.000 0.220 214 D C 2.011 178.093 176.300 -0.365 0.000 0.962 214 D CA 1.067 54.919 54.000 -0.246 0.000 0.884 214 D CB -0.479 40.193 40.800 -0.214 0.000 1.023 214 D HN 0.193 nan 8.370 nan 0.000 0.484 215 A N 1.594 124.103 122.820 -0.518 0.000 1.948 215 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 215 A C 2.026 179.043 177.584 -0.945 0.000 1.177 215 A CA 2.304 53.922 52.037 -0.698 0.000 0.636 215 A CB -0.507 17.972 19.000 -0.869 0.000 0.815 215 A HN 0.275 nan 8.150 nan 0.000 0.449 216 R N 0.095 119.950 120.500 -1.074 0.000 2.240 216 R HA 0.113 4.453 4.340 -0.001 0.000 0.203 216 R C 0.752 176.872 176.300 -0.300 0.000 1.011 216 R CA 0.403 56.023 56.100 -0.802 0.000 1.007 216 R CB -0.278 29.693 30.300 -0.549 0.000 0.911 216 R HN 0.261 nan 8.270 nan 0.000 0.468 222 A N 1.239 123.981 122.820 -0.130 0.000 2.440 222 A HA 0.447 4.766 4.320 -0.001 0.000 0.251 222 A C 0.215 177.698 177.584 -0.170 0.000 1.089 222 A CA 0.631 52.563 52.037 -0.176 0.000 0.779 222 A CB 0.413 19.288 19.000 -0.208 0.000 1.022 222 A HN 0.157 nan 8.150 nan 0.000 0.492 223 K N 1.346 121.615 120.400 -0.217 0.000 2.258 223 K HA 0.320 4.639 4.320 -0.001 0.000 0.236 223 K C -0.555 175.885 176.600 -0.266 0.000 1.008 223 K CA -1.011 55.152 56.287 -0.206 0.000 0.869 223 K CB 0.828 33.212 32.500 -0.194 0.000 1.171 223 K HN 0.697 nan 8.250 nan 0.000 0.447 224 N N 2.228 120.811 118.700 -0.195 0.000 2.452 224 N HA -0.000 4.739 4.740 -0.001 0.000 0.266 224 N C 0.207 175.545 175.510 -0.286 0.000 1.209 224 N CA 0.207 53.147 53.050 -0.184 0.000 0.929 224 N CB 0.811 39.260 38.487 -0.063 0.000 1.063 224 N HN 0.363 nan 8.380 nan 0.000 0.472 225 K N 1.771 121.906 120.400 -0.441 0.000 2.214 225 K HA 0.113 4.433 4.320 -0.001 0.000 0.201 225 K C -0.156 176.148 176.600 -0.492 0.000 1.049 225 K CA 1.073 56.937 56.287 -0.705 0.000 0.978 225 K CB 0.190 31.876 32.500 -1.357 0.000 0.842 225 K HN 0.475 nan 8.250 nan 0.000 0.474 226 Y N -0.559 119.744 120.300 0.004 0.000 2.553 226 Y HA 0.443 4.992 4.550 -0.001 0.000 0.347 226 Y C -0.141 175.904 175.900 0.242 0.000 1.019 226 Y CA -2.165 56.000 58.100 0.108 0.000 1.032 226 Y CB 1.550 40.083 38.460 0.121 0.000 1.284 226 Y HN -0.248 nan 8.280 nan 0.000 0.466 227 V N 0.041 120.235 119.914 0.467 0.000 2.823 227 V HA 1.022 5.142 4.120 -0.001 0.000 0.312 227 V C -0.689 175.644 176.094 0.398 0.000 1.072 227 V CA -1.009 61.578 62.300 0.478 0.000 0.937 227 V CB 1.193 33.178 31.823 0.269 0.000 1.013 227 V HN 0.869 nan 8.190 nan 0.000 0.430 228 V N 0.000 120.092 119.914 0.296 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 228 V CA 0.000 62.330 62.300 0.051 0.000 1.235 228 V CB 0.000 31.689 31.823 -0.223 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556