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 1jpl_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEAEGESLES WLNKATNPSN RQEDWEYIIG FCDQINKELE GPQIAVRLLA DATA SEQUENCE HKIQSPQEWE ALQALTVLEA CXKNCGRRFH NEVGKFRFLN ELIKVVSPKY DATA SEQUENCE LGDRVSEKVK TKVIELLYSW TXALPEEAKI KDAYHXLKRQ GIVQSDPPIP DATA SEQUENCE VDRTLIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE AXGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 E N -0.476 119.731 120.200 0.012 0.000 2.961 3 E HA 0.764 5.114 4.350 -0.000 0.000 0.254 3 E C 1.518 178.130 176.600 0.020 0.000 1.192 3 E CA 0.420 56.828 56.400 0.013 0.000 1.069 3 E CB 0.715 30.421 29.700 0.010 0.000 1.338 3 E HN 0.365 nan 8.360 nan 0.000 0.596 4 A N 0.199 123.032 122.820 0.020 0.000 1.972 4 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 4 A C 1.665 179.273 177.584 0.040 0.000 1.169 4 A CA 1.806 53.861 52.037 0.029 0.000 0.635 4 A CB -0.712 18.304 19.000 0.026 0.000 0.810 4 A HN 0.532 nan 8.150 nan 0.000 0.446 5 E N -0.113 120.105 120.200 0.031 0.000 2.038 5 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 5 E C 2.133 178.761 176.600 0.047 0.000 1.000 5 E CA 1.524 57.942 56.400 0.030 0.000 0.803 5 E CB -0.861 28.846 29.700 0.011 0.000 0.750 5 E HN 0.524 nan 8.360 nan 0.000 0.448 6 G N 0.473 109.299 108.800 0.045 0.000 2.421 6 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 6 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 6 G C 1.217 176.164 174.900 0.079 0.000 1.143 6 G CA 0.624 45.761 45.100 0.061 0.000 0.784 6 G HN 0.262 nan 8.290 nan 0.000 0.541 7 E N 0.591 120.829 120.200 0.064 0.000 2.077 7 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 7 E C 2.621 179.278 176.600 0.095 0.000 0.989 7 E CA 1.093 57.530 56.400 0.061 0.000 0.800 7 E CB -0.226 29.498 29.700 0.039 0.000 0.746 7 E HN 0.386 nan 8.360 nan 0.000 0.452 8 S N 0.893 116.665 115.700 0.120 0.000 2.348 8 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 8 S C 2.068 176.880 174.600 0.353 0.000 1.033 8 S CA 0.888 59.211 58.200 0.206 0.000 1.010 8 S CB -0.254 63.066 63.200 0.200 0.000 0.891 8 S HN 0.152 nan 8.310 nan 0.000 0.442 9 L N 1.034 122.415 121.223 0.265 0.000 1.989 9 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 9 L C 2.795 179.915 176.870 0.416 0.000 1.071 9 L CA 2.025 57.055 54.840 0.316 0.000 0.749 9 L CB -0.566 41.595 42.059 0.171 0.000 0.890 9 L HN 0.380 nan 8.230 nan 0.000 0.431 10 E N -0.574 119.778 120.200 0.253 0.000 2.153 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 10 E C 2.248 178.922 176.600 0.123 0.000 0.988 10 E CA 1.436 57.938 56.400 0.171 0.000 0.811 10 E CB -0.119 29.642 29.700 0.101 0.000 0.746 10 E HN 0.264 nan 8.360 nan 0.000 0.466 11 S N -1.143 114.629 115.700 0.121 0.000 2.368 11 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 11 S C 1.603 176.192 174.600 -0.019 0.000 1.030 11 S CA 1.372 59.575 58.200 0.005 0.000 0.999 11 S CB -0.476 62.697 63.200 -0.045 0.000 0.844 11 S HN 0.547 nan 8.310 nan 0.000 0.459 12 W N 0.949 122.259 121.300 0.017 0.000 2.381 12 W HA 0.048 4.708 4.660 -0.000 0.000 0.301 12 W C 2.135 178.611 176.519 -0.072 0.000 1.205 12 W CA 0.409 57.769 57.345 0.024 0.000 1.285 12 W CB -0.676 28.923 29.460 0.233 0.000 1.133 12 W HN 0.302 nan 8.180 nan 0.000 0.521 13 L N 0.883 122.189 121.223 0.139 0.000 2.083 13 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 13 L C 1.799 178.561 176.870 -0.180 0.000 1.083 13 L CA 1.948 56.631 54.840 -0.262 0.000 0.752 13 L CB -1.254 40.609 42.059 -0.327 0.000 0.899 13 L HN 0.053 nan 8.230 nan 0.000 0.433 14 N N -0.791 117.845 118.700 -0.108 0.000 2.061 14 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 14 N C 1.688 177.093 175.510 -0.176 0.000 1.030 14 N CA 1.643 54.618 53.050 -0.125 0.000 0.856 14 N CB -0.070 38.354 38.487 -0.105 0.000 1.023 14 N HN 0.408 nan 8.380 nan 0.000 0.424 15 K N 0.502 120.749 120.400 -0.256 0.000 2.097 15 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 15 K C 1.989 178.474 176.600 -0.192 0.000 1.050 15 K CA 0.922 56.974 56.287 -0.391 0.000 0.938 15 K CB -0.008 31.899 32.500 -0.987 0.000 0.718 15 K HN 0.153 nan 8.250 nan 0.000 0.442 16 A N 1.069 123.815 122.820 -0.124 0.000 2.119 16 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 16 A C 1.816 179.275 177.584 -0.208 0.000 1.153 16 A CA 1.681 53.680 52.037 -0.063 0.000 0.692 16 A CB -0.306 18.635 19.000 -0.099 0.000 0.799 16 A HN 0.414 nan 8.150 nan 0.000 0.458 17 T N -3.659 110.753 114.554 -0.236 0.000 3.145 17 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 17 T C 0.137 174.678 174.700 -0.264 0.000 1.003 17 T CA -0.153 61.764 62.100 -0.306 0.000 0.901 17 T CB -1.015 67.689 68.868 -0.273 0.000 1.112 17 T HN 0.431 nan 8.240 nan 0.000 0.535 18 N N 2.596 121.188 118.700 -0.182 0.000 2.411 18 N HA 0.052 4.792 4.740 -0.000 0.000 0.265 18 N C -1.750 173.708 175.510 -0.086 0.000 1.266 18 N CA -1.280 51.706 53.050 -0.107 0.000 0.889 18 N CB 0.998 39.447 38.487 -0.064 0.000 1.069 18 N HN -0.005 nan 8.380 nan 0.000 0.476 19 P HA -0.095 nan 4.420 nan 0.000 0.223 19 P C 0.622 178.084 177.300 0.270 0.000 1.144 19 P CA 0.886 64.066 63.100 0.132 0.000 0.783 19 P CB 0.298 32.067 31.700 0.116 0.000 0.771 20 S N -1.260 114.530 115.700 0.150 0.000 2.406 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 20 S C 0.712 175.434 174.600 0.203 0.000 1.020 20 S CA 0.252 58.540 58.200 0.148 0.000 0.965 20 S CB -1.196 62.055 63.200 0.084 0.000 0.798 20 S HN 0.364 nan 8.310 nan 0.000 0.488 21 N N 1.760 120.590 118.700 0.217 0.000 2.236 21 N HA -0.065 4.675 4.740 -0.000 0.000 0.274 21 N C 0.608 176.348 175.510 0.383 0.000 1.339 21 N CA -0.244 52.956 53.050 0.250 0.000 0.845 21 N CB 0.389 38.980 38.487 0.174 0.000 1.091 21 N HN 0.110 nan 8.380 nan 0.000 0.489 22 R N 1.388 122.018 120.500 0.218 0.000 2.148 22 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 22 R C 0.617 177.015 176.300 0.164 0.000 1.088 22 R CA 1.117 57.296 56.100 0.131 0.000 0.985 22 R CB -0.054 30.286 30.300 0.067 0.000 0.880 22 R HN 0.724 nan 8.270 nan 0.000 0.451 23 Q N -1.106 118.848 119.800 0.257 0.000 2.831 23 Q HA 0.355 4.695 4.340 -0.000 0.000 0.322 23 Q C -1.265 174.897 176.000 0.270 0.000 0.923 23 Q CA -0.964 55.013 55.803 0.290 0.000 0.767 23 Q CB 0.956 29.798 28.738 0.174 0.000 1.469 23 Q HN -0.053 nan 8.270 nan 0.000 0.496 24 E N 1.524 121.817 120.200 0.156 0.000 2.129 24 E HA 0.073 4.423 4.350 -0.000 0.000 0.283 24 E C -1.018 175.454 176.600 -0.212 0.000 1.080 24 E CA -0.204 56.109 56.400 -0.145 0.000 0.867 24 E CB 0.593 30.077 29.700 -0.359 0.000 1.056 24 E HN 0.311 nan 8.360 nan 0.000 0.404 25 D N 3.572 123.874 120.400 -0.163 0.000 2.416 25 D HA -0.021 4.619 4.640 -0.000 0.000 0.240 25 D C -0.151 176.063 176.300 -0.144 0.000 1.250 25 D CA -0.188 53.755 54.000 -0.095 0.000 0.967 25 D CB 0.178 40.965 40.800 -0.021 0.000 1.059 25 D HN 0.573 nan 8.370 nan 0.000 0.512 26 W N 2.408 123.706 121.300 -0.003 0.000 2.525 26 W HA -0.026 4.634 4.660 0.000 0.000 0.259 26 W C 2.118 178.641 176.519 0.008 0.000 1.253 26 W CA 0.014 57.367 57.345 0.013 0.000 1.262 26 W CB 0.231 29.697 29.460 0.010 0.000 1.122 26 W HN 0.483 nan 8.180 nan 0.000 0.607 27 E N -0.923 119.341 120.200 0.106 0.000 2.072 27 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 27 E C 1.740 178.446 176.600 0.177 0.000 0.982 27 E CA 1.122 57.555 56.400 0.056 0.000 0.803 27 E CB -0.339 29.288 29.700 -0.122 0.000 0.755 27 E HN 0.307 nan 8.360 nan 0.000 0.453 28 Y N 0.421 120.843 120.300 0.203 0.000 2.314 28 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 28 Y C 2.123 178.159 175.900 0.226 0.000 1.129 28 Y CA 0.231 58.496 58.100 0.276 0.000 1.201 28 Y CB -0.226 38.319 38.460 0.143 0.000 0.999 28 Y HN 0.066 nan 8.280 nan 0.000 0.541 29 I N -0.270 120.441 120.570 0.235 0.000 2.113 29 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 29 I C 2.254 178.496 176.117 0.210 0.000 1.070 29 I CA 1.249 62.631 61.300 0.136 0.000 1.332 29 I CB -1.234 36.750 38.000 -0.026 0.000 1.044 29 I HN 0.127 nan 8.210 nan 0.000 0.402 30 I N 1.290 121.990 120.570 0.217 0.000 2.226 30 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 30 I C 2.759 178.883 176.117 0.012 0.000 1.100 30 I CA 1.593 62.970 61.300 0.127 0.000 1.374 30 I CB -2.030 36.048 38.000 0.130 0.000 1.057 30 I HN 0.214 nan 8.210 nan 0.000 0.413 31 G N 0.585 109.413 108.800 0.046 0.000 2.446 31 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 31 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 31 G C 1.721 176.253 174.900 -0.613 0.000 1.168 31 G CA 0.673 45.611 45.100 -0.270 0.000 0.771 31 G HN 0.336 nan 8.290 nan 0.000 0.551 32 F N 1.316 121.036 119.950 -0.383 0.000 2.126 32 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 32 F C 2.709 178.307 175.800 -0.338 0.000 1.096 32 F CA 1.406 59.192 58.000 -0.357 0.000 1.255 32 F CB -0.565 38.394 39.000 -0.068 0.000 0.997 32 F HN 0.213 nan 8.300 nan 0.000 0.479 33 C N 0.298 119.452 119.300 -0.243 0.000 2.432 33 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 33 C C 2.581 177.342 174.990 -0.380 0.000 1.249 33 C CA 1.528 60.344 59.018 -0.337 0.000 1.725 33 C CB -1.296 26.347 27.740 -0.160 0.000 2.028 33 C HN 0.650 nan 8.230 nan 0.000 0.477 34 D N 0.120 120.322 120.400 -0.331 0.000 2.117 34 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 34 D C 2.152 178.226 176.300 -0.377 0.000 0.987 34 D CA 1.666 55.485 54.000 -0.301 0.000 0.829 34 D CB -0.290 40.357 40.800 -0.254 0.000 0.961 34 D HN 0.459 nan 8.370 nan 0.000 0.460 35 Q N 0.297 119.760 119.800 -0.563 0.000 2.061 35 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 35 Q C 2.169 177.901 176.000 -0.446 0.000 0.984 35 Q CA 1.673 57.136 55.803 -0.567 0.000 0.846 35 Q CB -0.506 27.713 28.738 -0.866 0.000 0.902 35 Q HN 0.512 nan 8.270 nan 0.000 0.421 36 I N 0.366 120.601 120.570 -0.558 0.000 2.208 36 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 36 I C 1.755 177.705 176.117 -0.278 0.000 1.097 36 I CA 1.635 62.672 61.300 -0.439 0.000 1.363 36 I CB -0.479 37.197 38.000 -0.539 0.000 1.051 36 I HN 0.361 nan 8.210 nan 0.000 0.413 37 N N 0.436 118.973 118.700 -0.272 0.000 2.453 37 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 37 N C 1.554 176.972 175.510 -0.153 0.000 1.041 37 N CA 0.713 53.647 53.050 -0.193 0.000 0.900 37 N CB 0.103 38.479 38.487 -0.185 0.000 0.961 37 N HN 0.398 nan 8.380 nan 0.000 0.443 38 K N 0.150 120.452 120.400 -0.163 0.000 2.348 38 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 38 K C -0.108 176.433 176.600 -0.099 0.000 1.052 38 K CA 0.259 56.475 56.287 -0.119 0.000 1.004 38 K CB 0.517 32.948 32.500 -0.114 0.000 0.873 38 K HN 0.058 nan 8.250 nan 0.000 0.523 39 E N 2.036 122.166 120.200 -0.116 0.000 2.316 39 E HA -0.034 4.316 4.350 -0.000 0.000 0.275 39 E C 0.948 177.504 176.600 -0.073 0.000 1.029 39 E CA -0.084 56.264 56.400 -0.086 0.000 0.871 39 E CB 1.161 30.805 29.700 -0.094 0.000 1.022 39 E HN -0.024 nan 8.360 nan 0.000 0.418 40 L N 2.938 124.129 121.223 -0.053 0.000 2.081 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 40 L C 0.698 177.539 176.870 -0.047 0.000 1.080 40 L CA 2.115 56.928 54.840 -0.047 0.000 0.754 40 L CB -0.063 41.975 42.059 -0.034 0.000 0.893 40 L HN 0.562 nan 8.230 nan 0.000 0.433 41 E N -1.785 118.389 120.200 -0.043 0.000 2.685 41 E HA 0.139 4.489 4.350 -0.000 0.000 0.208 41 E C 1.592 178.166 176.600 -0.044 0.000 0.996 41 E CA 0.378 56.754 56.400 -0.040 0.000 1.054 41 E CB 0.287 29.971 29.700 -0.027 0.000 1.075 41 E HN 0.434 nan 8.360 nan 0.000 0.460 42 G N 2.717 111.479 108.800 -0.063 0.000 2.446 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 42 G C -0.852 174.020 174.900 -0.047 0.000 1.168 42 G CA 0.674 45.722 45.100 -0.086 0.000 0.771 42 G HN 0.231 nan 8.290 nan 0.000 0.551 43 P HA -0.135 nan 4.420 nan 0.000 0.213 43 P C 2.093 179.360 177.300 -0.056 0.000 1.170 43 P CA 1.785 64.906 63.100 0.034 0.000 0.898 43 P CB -0.137 31.553 31.700 -0.017 0.000 0.787 44 Q N -0.412 119.344 119.800 -0.073 0.000 2.181 44 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 44 Q C 2.153 178.140 176.000 -0.021 0.000 0.980 44 Q CA 1.547 57.308 55.803 -0.070 0.000 0.862 44 Q CB -1.400 27.308 28.738 -0.051 0.000 0.905 44 Q HN 0.346 nan 8.270 nan 0.000 0.429 45 I N 1.249 121.820 120.570 0.002 0.000 2.277 45 I HA -0.142 4.028 4.170 -0.000 0.000 0.243 45 I C 2.552 178.725 176.117 0.093 0.000 1.094 45 I CA 0.819 62.142 61.300 0.039 0.000 1.393 45 I CB -0.496 37.522 38.000 0.031 0.000 1.078 45 I HN 0.173 nan 8.210 nan 0.000 0.417 46 A N 0.967 123.856 122.820 0.114 0.000 1.948 46 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 46 A C 2.377 180.132 177.584 0.284 0.000 1.177 46 A CA 2.262 54.455 52.037 0.260 0.000 0.636 46 A CB -1.152 17.984 19.000 0.226 0.000 0.815 46 A HN 0.406 nan 8.150 nan 0.000 0.449 47 V N -2.743 117.231 119.914 0.101 0.000 2.759 47 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 47 V C 2.101 178.337 176.094 0.235 0.000 1.080 47 V CA 1.865 64.143 62.300 -0.038 0.000 1.101 47 V CB -0.856 30.636 31.823 -0.550 0.000 0.698 47 V HN 0.504 nan 8.190 nan 0.000 0.477 48 R N -0.083 120.526 120.500 0.183 0.000 2.100 48 R HA 0.232 4.572 4.340 -0.000 0.000 0.220 48 R C 2.324 178.747 176.300 0.204 0.000 1.091 48 R CA 1.338 57.554 56.100 0.194 0.000 0.986 48 R CB -0.303 30.063 30.300 0.111 0.000 0.888 48 R HN 0.478 nan 8.270 nan 0.000 0.444 49 L N 0.547 121.890 121.223 0.201 0.000 2.072 49 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 49 L C 2.395 179.394 176.870 0.215 0.000 1.079 49 L CA 1.080 56.038 54.840 0.196 0.000 0.752 49 L CB -0.396 41.791 42.059 0.214 0.000 0.906 49 L HN 0.159 nan 8.230 nan 0.000 0.436 50 L N -0.207 121.174 121.223 0.262 0.000 2.017 50 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 50 L C 2.890 179.924 176.870 0.274 0.000 1.073 50 L CA 1.249 56.239 54.840 0.250 0.000 0.745 50 L CB -0.633 41.638 42.059 0.352 0.000 0.894 50 L HN 0.231 nan 8.230 nan 0.000 0.432 51 A N -0.945 122.102 122.820 0.378 0.000 1.978 51 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 51 A C 2.059 179.739 177.584 0.160 0.000 1.170 51 A CA 2.107 54.294 52.037 0.250 0.000 0.636 51 A CB -0.801 18.335 19.000 0.228 0.000 0.810 51 A HN 0.517 nan 8.150 nan 0.000 0.448 52 H N -0.403 118.721 119.070 0.090 0.000 2.363 52 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 52 H C 2.011 177.357 175.328 0.031 0.000 1.074 52 H CA 1.650 57.728 56.048 0.050 0.000 1.354 52 H CB 0.112 29.905 29.762 0.051 0.000 1.397 52 H HN 0.219 nan 8.280 nan 0.000 0.516 53 K N 0.416 120.859 120.400 0.072 0.000 2.057 53 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 53 K C 2.297 178.867 176.600 -0.049 0.000 1.049 53 K CA 1.283 57.558 56.287 -0.019 0.000 0.931 53 K CB -0.404 32.080 32.500 -0.028 0.000 0.714 53 K HN 0.413 nan 8.250 nan 0.000 0.440 54 I N 1.291 121.858 120.570 -0.005 0.000 2.423 54 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 54 I C 1.834 177.927 176.117 -0.040 0.000 1.151 54 I CA 1.259 62.556 61.300 -0.005 0.000 1.421 54 I CB -0.219 37.806 38.000 0.042 0.000 1.079 54 I HN 0.203 nan 8.210 nan 0.000 0.431 55 Q N 0.071 119.822 119.800 -0.081 0.000 2.365 55 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 55 Q C 0.871 176.786 176.000 -0.141 0.000 0.929 55 Q CA -0.186 55.551 55.803 -0.110 0.000 0.948 55 Q CB 0.269 28.926 28.738 -0.135 0.000 1.043 55 Q HN 0.299 nan 8.270 nan 0.000 0.505 56 S N 1.183 116.802 115.700 -0.134 0.000 2.563 56 S HA 0.033 4.503 4.470 -0.000 0.000 0.284 56 S C -1.696 172.870 174.600 -0.057 0.000 1.331 56 S CA -1.170 56.963 58.200 -0.111 0.000 1.047 56 S CB 0.681 63.833 63.200 -0.081 0.000 0.859 56 S HN 0.027 nan 8.310 nan 0.000 0.514 57 P HA 0.068 nan 4.420 nan 0.000 0.231 57 P C -0.155 177.148 177.300 0.005 0.000 1.168 57 P CA 0.419 63.511 63.100 -0.014 0.000 0.779 57 P CB 0.175 31.869 31.700 -0.010 0.000 0.844 58 Q N 0.865 120.670 119.800 0.009 0.000 2.406 58 Q HA 0.022 4.362 4.340 -0.000 0.000 0.242 58 Q C 1.091 177.126 176.000 0.059 0.000 1.036 58 Q CA 0.061 55.886 55.803 0.037 0.000 0.904 58 Q CB 0.477 29.238 28.738 0.038 0.000 1.244 58 Q HN 0.288 nan 8.270 nan 0.000 0.478 59 E N 4.872 125.120 120.200 0.081 0.000 2.086 59 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 59 E C 1.139 177.859 176.600 0.199 0.000 1.012 59 E CA 1.553 58.019 56.400 0.111 0.000 0.812 59 E CB -0.143 29.619 29.700 0.104 0.000 0.743 59 E HN 0.842 nan 8.360 nan 0.000 0.453 60 W N 1.479 122.770 121.300 -0.015 0.000 2.355 60 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 60 W C 2.175 178.679 176.519 -0.025 0.000 1.206 60 W CA 1.446 58.780 57.345 -0.018 0.000 1.284 60 W CB -0.086 29.365 29.460 -0.015 0.000 1.145 60 W HN 0.265 nan 8.180 nan 0.000 0.502 61 E N 0.618 120.798 120.200 -0.033 0.000 2.085 61 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 61 E C 2.178 178.669 176.600 -0.182 0.000 0.994 61 E CA 1.827 58.110 56.400 -0.194 0.000 0.801 61 E CB -0.425 29.223 29.700 -0.088 0.000 0.743 61 E HN 0.207 nan 8.360 nan 0.000 0.453 62 A N 0.807 123.580 122.820 -0.078 0.000 1.929 62 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 62 A C 2.114 179.661 177.584 -0.060 0.000 1.176 62 A CA 0.794 52.797 52.037 -0.057 0.000 0.628 62 A CB -0.405 18.586 19.000 -0.015 0.000 0.816 62 A HN 0.322 nan 8.150 nan 0.000 0.444 63 L N -0.008 121.195 121.223 -0.034 0.000 1.994 63 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 63 L C 2.641 179.411 176.870 -0.167 0.000 1.071 63 L CA 2.038 56.874 54.840 -0.007 0.000 0.745 63 L CB -1.599 40.579 42.059 0.197 0.000 0.892 63 L HN 0.512 nan 8.230 nan 0.000 0.431 64 Q N -1.033 118.500 119.800 -0.445 0.000 2.061 64 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 64 Q C 2.232 178.042 176.000 -0.316 0.000 0.984 64 Q CA 1.863 57.340 55.803 -0.543 0.000 0.846 64 Q CB -0.273 27.973 28.738 -0.821 0.000 0.902 64 Q HN 0.565 nan 8.270 nan 0.000 0.421 65 A N 0.803 123.476 122.820 -0.245 0.000 1.948 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 65 A C 2.040 179.591 177.584 -0.055 0.000 1.177 65 A CA 1.266 53.211 52.037 -0.153 0.000 0.636 65 A CB -0.687 18.253 19.000 -0.099 0.000 0.815 65 A HN 0.319 nan 8.150 nan 0.000 0.449 66 L N -0.341 120.864 121.223 -0.029 0.000 2.093 66 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 66 L C 2.990 179.896 176.870 0.059 0.000 1.085 66 L CA 1.728 56.599 54.840 0.052 0.000 0.755 66 L CB -0.633 41.454 42.059 0.047 0.000 0.904 66 L HN 0.684 nan 8.230 nan 0.000 0.435 67 T N -3.943 110.601 114.554 -0.017 0.000 2.951 67 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 67 T C 1.751 176.446 174.700 -0.009 0.000 1.073 67 T CA 0.770 62.870 62.100 -0.000 0.000 1.134 67 T CB -0.408 68.411 68.868 -0.081 0.000 0.884 67 T HN 0.069 nan 8.240 nan 0.000 0.479 68 V N 1.365 121.236 119.914 -0.072 0.000 2.427 68 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 68 V C 2.530 178.670 176.094 0.078 0.000 1.051 68 V CA 1.366 63.638 62.300 -0.048 0.000 1.048 68 V CB -0.775 30.946 31.823 -0.170 0.000 0.666 68 V HN 0.415 nan 8.190 nan 0.000 0.456 69 L N 0.428 121.736 121.223 0.142 0.000 2.046 69 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 69 L C 2.350 179.391 176.870 0.285 0.000 1.077 69 L CA 2.188 57.194 54.840 0.276 0.000 0.747 69 L CB -0.745 41.551 42.059 0.395 0.000 0.896 69 L HN 0.395 nan 8.230 nan 0.000 0.432 70 E N -0.741 119.621 120.200 0.269 0.000 2.077 70 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 70 E C 2.124 178.851 176.600 0.212 0.000 0.989 70 E CA 1.172 57.741 56.400 0.282 0.000 0.800 70 E CB -0.193 29.651 29.700 0.239 0.000 0.746 70 E HN 0.635 nan 8.360 nan 0.000 0.452 71 A N 0.478 123.409 122.820 0.185 0.000 1.933 71 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 71 A C 1.564 179.170 177.584 0.037 0.000 1.175 71 A CA 0.832 52.972 52.037 0.172 0.000 0.628 71 A CB -0.648 18.496 19.000 0.240 0.000 0.814 71 A HN 0.387 nan 8.150 nan 0.000 0.444 75 N N 0.206 118.871 118.700 -0.059 0.000 2.299 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.187 75 N C 0.642 176.047 175.510 -0.175 0.000 1.099 75 N CA 0.462 53.450 53.050 -0.104 0.000 0.867 75 N CB 0.539 38.970 38.487 -0.093 0.000 0.974 75 N HN 0.132 nan 8.380 nan 0.000 0.477 76 C N 0.069 119.225 119.300 -0.239 0.000 3.183 76 C HA 0.519 4.979 4.460 -0.000 0.000 0.285 76 C C 1.465 176.302 174.990 -0.256 0.000 1.313 76 C CA -0.351 58.503 59.018 -0.274 0.000 1.711 76 C CB -1.203 26.269 27.740 -0.448 0.000 2.135 76 C HN 0.559 nan 8.230 nan 0.000 0.651 77 G N 1.491 110.093 108.800 -0.331 0.000 2.726 77 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 77 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 77 G C 0.755 175.248 174.900 -0.678 0.000 1.352 77 G CA 0.509 45.338 45.100 -0.452 0.000 0.906 77 G HN 0.292 nan 8.290 nan 0.000 0.566 78 R N 0.122 120.382 120.500 -0.402 0.000 2.190 78 R HA -0.204 4.136 4.340 -0.000 0.000 0.255 78 R C 2.897 179.083 176.300 -0.191 0.000 1.143 78 R CA 2.900 58.866 56.100 -0.223 0.000 0.965 78 R CB -0.642 29.600 30.300 -0.097 0.000 0.889 78 R HN 0.695 nan 8.270 nan 0.000 0.448 79 R N -1.664 118.738 120.500 -0.164 0.000 2.112 79 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 79 R C 2.315 178.548 176.300 -0.113 0.000 1.137 79 R CA 1.853 57.884 56.100 -0.114 0.000 0.944 79 R CB -0.733 29.513 30.300 -0.089 0.000 0.857 79 R HN 0.244 nan 8.270 nan 0.000 0.435 80 F N 1.164 120.942 119.950 -0.286 0.000 2.163 80 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 80 F C 2.396 178.072 175.800 -0.206 0.000 1.094 80 F CA 1.463 59.306 58.000 -0.263 0.000 1.290 80 F CB -0.156 38.681 39.000 -0.272 0.000 1.017 80 F HN 0.010 nan 8.300 nan 0.000 0.483 81 H N 0.149 119.125 119.070 -0.157 0.000 2.352 81 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 81 H C 2.023 177.162 175.328 -0.315 0.000 1.097 81 H CA 1.563 57.448 56.048 -0.272 0.000 1.311 81 H CB -1.030 28.628 29.762 -0.172 0.000 1.377 81 H HN 0.265 nan 8.280 nan 0.000 0.504 82 N N 0.927 119.557 118.700 -0.117 0.000 2.223 82 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 82 N C 1.656 177.037 175.510 -0.215 0.000 1.016 82 N CA 0.799 53.762 53.050 -0.145 0.000 0.863 82 N CB 0.020 38.440 38.487 -0.112 0.000 0.983 82 N HN 0.447 nan 8.380 nan 0.000 0.429 83 E N 0.343 120.349 120.200 -0.323 0.000 2.230 83 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 83 E C 2.055 178.367 176.600 -0.481 0.000 0.987 83 E CA 0.168 56.344 56.400 -0.373 0.000 0.841 83 E CB -0.010 29.424 29.700 -0.443 0.000 0.783 83 E HN 0.124 nan 8.360 nan 0.000 0.481 84 V N 0.607 120.133 119.914 -0.646 0.000 2.453 84 V HA -0.081 4.039 4.120 -0.000 0.000 0.247 84 V C 2.052 178.025 176.094 -0.201 0.000 1.048 84 V CA 1.702 63.615 62.300 -0.645 0.000 1.049 84 V CB -0.575 30.757 31.823 -0.818 0.000 0.672 84 V HN 0.260 nan 8.190 nan 0.000 0.457 85 G N 0.185 108.847 108.800 -0.230 0.000 3.094 85 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.208 85 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.208 85 G C 0.484 175.268 174.900 -0.193 0.000 1.189 85 G CA -0.056 44.941 45.100 -0.171 0.000 0.856 85 G HN 0.409 nan 8.290 nan 0.000 0.510 86 K N -0.457 119.869 120.400 -0.123 0.000 2.207 86 K HA 0.390 4.710 4.320 -0.000 0.000 0.255 86 K C 0.073 176.667 176.600 -0.011 0.000 0.941 86 K CA -1.002 55.216 56.287 -0.114 0.000 0.825 86 K CB 1.452 33.928 32.500 -0.040 0.000 1.119 86 K HN -0.064 nan 8.250 nan 0.000 0.430 87 F N 2.050 122.036 119.950 0.060 0.000 2.202 87 F HA -0.169 4.358 4.527 0.000 0.000 0.301 87 F C 2.206 178.031 175.800 0.042 0.000 1.082 87 F CA 1.327 59.355 58.000 0.046 0.000 1.313 87 F CB -0.338 38.679 39.000 0.028 0.000 1.024 87 F HN 0.544 nan 8.300 nan 0.000 0.495 88 R N -0.953 119.685 120.500 0.229 0.000 2.293 88 R HA -0.180 4.160 4.340 -0.000 0.000 0.219 88 R C 1.823 178.226 176.300 0.172 0.000 1.091 88 R CA 1.508 57.702 56.100 0.157 0.000 1.004 88 R CB -1.012 29.359 30.300 0.117 0.000 0.865 88 R HN 0.373 nan 8.270 nan 0.000 0.469 89 F N 1.191 121.166 119.950 0.041 0.000 2.399 89 F HA 0.260 4.787 4.527 -0.000 0.000 0.282 89 F C 1.816 177.658 175.800 0.070 0.000 1.027 89 F CA 0.056 58.072 58.000 0.027 0.000 1.333 89 F CB -0.115 38.863 39.000 -0.037 0.000 1.132 89 F HN -0.177 nan 8.300 nan 0.000 0.590 90 L N 0.842 122.063 121.223 -0.003 0.000 2.081 90 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 90 L C 2.087 178.916 176.870 -0.068 0.000 1.080 90 L CA 1.387 56.205 54.840 -0.038 0.000 0.754 90 L CB -1.000 41.165 42.059 0.177 0.000 0.893 90 L HN 0.207 nan 8.230 nan 0.000 0.433 91 N N -0.139 118.563 118.700 0.003 0.000 2.149 91 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 91 N C 1.758 177.171 175.510 -0.162 0.000 1.019 91 N CA 1.131 54.145 53.050 -0.061 0.000 0.857 91 N CB -0.200 38.267 38.487 -0.034 0.000 0.997 91 N HN 0.349 nan 8.380 nan 0.000 0.426 92 E N 0.576 120.664 120.200 -0.186 0.000 2.150 92 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 92 E C 2.144 178.610 176.600 -0.223 0.000 0.985 92 E CA 0.343 56.625 56.400 -0.197 0.000 0.814 92 E CB -0.207 29.388 29.700 -0.177 0.000 0.752 92 E HN 0.433 nan 8.360 nan 0.000 0.466 93 L N 0.852 121.904 121.223 -0.285 0.000 2.109 93 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 93 L C 2.646 179.444 176.870 -0.120 0.000 1.086 93 L CA 0.674 55.394 54.840 -0.200 0.000 0.760 93 L CB -0.465 41.477 42.059 -0.195 0.000 0.910 93 L HN 0.149 nan 8.230 nan 0.000 0.437 94 I N -1.795 118.702 120.570 -0.121 0.000 2.439 94 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 94 I C 2.316 178.349 176.117 -0.140 0.000 1.139 94 I CA 1.278 62.520 61.300 -0.097 0.000 1.438 94 I CB -0.237 37.714 38.000 -0.082 0.000 1.085 94 I HN 0.122 nan 8.210 nan 0.000 0.427 95 K N 1.105 121.362 120.400 -0.238 0.000 2.103 95 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 95 K C 2.114 178.674 176.600 -0.066 0.000 1.048 95 K CA 1.641 57.757 56.287 -0.285 0.000 0.930 95 K CB -0.266 32.041 32.500 -0.320 0.000 0.716 95 K HN 0.294 nan 8.250 nan 0.000 0.444 96 V N 1.192 121.068 119.914 -0.064 0.000 2.490 96 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 96 V C 2.080 178.173 176.094 -0.001 0.000 1.061 96 V CA 1.814 64.099 62.300 -0.024 0.000 1.064 96 V CB -0.149 31.652 31.823 -0.037 0.000 0.670 96 V HN 0.274 nan 8.190 nan 0.000 0.461 97 V N -3.367 116.544 119.914 -0.006 0.000 3.660 97 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 97 V C 0.908 177.019 176.094 0.027 0.000 1.317 97 V CA 0.421 62.726 62.300 0.008 0.000 1.097 97 V CB 0.446 32.268 31.823 -0.002 0.000 0.863 97 V HN 0.325 nan 8.190 nan 0.000 0.438 98 S N 1.382 117.116 115.700 0.056 0.000 2.452 98 S HA 0.491 4.961 4.470 -0.000 0.000 0.284 98 S C -1.332 173.349 174.600 0.134 0.000 1.171 98 S CA -1.030 57.237 58.200 0.111 0.000 1.064 98 S CB 1.453 64.768 63.200 0.192 0.000 0.967 98 S HN 0.236 nan 8.310 nan 0.000 0.484 99 P HA -0.082 nan 4.420 nan 0.000 0.218 99 P C 0.961 178.272 177.300 0.019 0.000 1.148 99 P CA 0.921 64.045 63.100 0.040 0.000 0.822 99 P CB 0.154 31.863 31.700 0.015 0.000 0.784 100 K N -1.872 118.535 120.400 0.012 0.000 2.360 100 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 100 K C 0.889 177.249 176.600 -0.400 0.000 1.046 100 K CA 1.234 57.411 56.287 -0.184 0.000 0.945 100 K CB -0.585 31.776 32.500 -0.233 0.000 0.750 100 K HN 0.348 nan 8.250 nan 0.000 0.464 101 Y N -0.929 119.365 120.300 -0.010 0.000 3.171 101 Y HA 0.212 4.762 4.550 0.000 0.000 0.271 101 Y C 1.931 177.825 175.900 -0.010 0.000 1.865 101 Y CA -0.800 57.294 58.100 -0.009 0.000 0.855 101 Y CB -0.375 38.079 38.460 -0.010 0.000 1.298 101 Y HN -0.377 nan 8.280 nan 0.000 0.635 102 L N 0.606 121.952 121.223 0.205 0.000 2.265 102 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 102 L C 2.206 179.114 176.870 0.062 0.000 1.117 102 L CA 1.050 55.944 54.840 0.090 0.000 0.782 102 L CB -1.513 40.578 42.059 0.053 0.000 0.914 102 L HN 0.819 nan 8.230 nan 0.000 0.441 103 G N 2.599 111.448 108.800 0.081 0.000 3.331 103 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.259 103 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.259 103 G C 0.721 175.638 174.900 0.029 0.000 1.004 103 G CA 1.659 46.790 45.100 0.052 0.000 0.753 103 G HN 0.691 nan 8.290 nan 0.000 1.125 104 D N -0.370 120.043 120.400 0.022 0.000 2.344 104 D HA 0.186 4.826 4.640 -0.000 0.000 0.242 104 D C 1.808 178.115 176.300 0.011 0.000 1.159 104 D CA 0.113 54.121 54.000 0.012 0.000 0.859 104 D CB 0.024 40.827 40.800 0.006 0.000 0.925 104 D HN 0.485 nan 8.370 nan 0.000 0.510 105 R N -0.286 120.223 120.500 0.015 0.000 2.404 105 R HA 0.254 4.594 4.340 -0.000 0.000 0.237 105 R C -0.303 176.004 176.300 0.012 0.000 0.907 105 R CA -0.105 56.003 56.100 0.013 0.000 1.063 105 R CB 1.145 31.453 30.300 0.015 0.000 1.134 105 R HN 0.107 nan 8.270 nan 0.000 0.529 106 V N 1.191 121.113 119.914 0.014 0.000 2.815 106 V HA 0.241 4.361 4.120 -0.000 0.000 0.314 106 V C 0.532 176.635 176.094 0.015 0.000 1.064 106 V CA -0.979 61.329 62.300 0.013 0.000 0.952 106 V CB 1.978 33.808 31.823 0.012 0.000 1.020 106 V HN 0.244 nan 8.190 nan 0.000 0.439 107 S N 1.825 117.536 115.700 0.018 0.000 2.608 107 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 107 S C 0.720 175.331 174.600 0.018 0.000 1.314 107 S CA -0.299 57.913 58.200 0.020 0.000 0.992 107 S CB 0.844 64.061 63.200 0.027 0.000 0.935 107 S HN 0.683 nan 8.310 nan 0.000 0.564 108 E N 1.046 121.255 120.200 0.016 0.000 2.112 108 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 108 E C 1.914 178.525 176.600 0.019 0.000 0.979 108 E CA 0.954 57.362 56.400 0.014 0.000 0.814 108 E CB -0.370 29.336 29.700 0.010 0.000 0.762 108 E HN 0.667 nan 8.360 nan 0.000 0.460 109 K N 0.609 121.025 120.400 0.027 0.000 2.020 109 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 109 K C 2.258 178.881 176.600 0.038 0.000 1.050 109 K CA 1.506 57.815 56.287 0.037 0.000 0.929 109 K CB -0.425 32.106 32.500 0.051 0.000 0.714 109 K HN -0.032 nan 8.250 nan 0.000 0.443 110 V N 2.018 121.956 119.914 0.039 0.000 2.287 110 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 110 V C 2.171 178.275 176.094 0.018 0.000 1.053 110 V CA 1.797 64.117 62.300 0.033 0.000 1.027 110 V CB -0.408 31.433 31.823 0.029 0.000 0.646 110 V HN 0.331 nan 8.190 nan 0.000 0.447 111 K N 0.194 120.602 120.400 0.014 0.000 2.097 111 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 111 K C 2.270 178.872 176.600 0.004 0.000 1.050 111 K CA 1.844 58.135 56.287 0.006 0.000 0.938 111 K CB -0.474 32.030 32.500 0.007 0.000 0.718 111 K HN 0.727 nan 8.250 nan 0.000 0.442 112 T N -0.243 114.315 114.554 0.008 0.000 2.857 112 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 112 T C 1.951 176.651 174.700 0.001 0.000 1.048 112 T CA 1.109 63.213 62.100 0.006 0.000 1.139 112 T CB -0.030 68.844 68.868 0.009 0.000 0.874 112 T HN -0.041 nan 8.240 nan 0.000 0.455 113 K N 1.250 121.653 120.400 0.006 0.000 2.057 113 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 113 K C 2.129 178.706 176.600 -0.038 0.000 1.049 113 K CA 1.345 57.631 56.287 -0.001 0.000 0.931 113 K CB -1.033 31.481 32.500 0.023 0.000 0.714 113 K HN 0.326 nan 8.250 nan 0.000 0.440 114 V N 1.132 121.027 119.914 -0.033 0.000 2.295 114 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 114 V C 2.274 178.308 176.094 -0.101 0.000 1.049 114 V CA 1.602 63.864 62.300 -0.065 0.000 1.024 114 V CB -0.467 31.338 31.823 -0.031 0.000 0.648 114 V HN 0.273 nan 8.190 nan 0.000 0.447 115 I N 0.056 120.606 120.570 -0.035 0.000 2.163 115 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 115 I C 2.547 178.651 176.117 -0.021 0.000 1.085 115 I CA 1.738 63.051 61.300 0.022 0.000 1.347 115 I CB -1.229 36.800 38.000 0.047 0.000 1.044 115 I HN 0.510 nan 8.210 nan 0.000 0.408 116 E N 0.901 121.075 120.200 -0.044 0.000 2.085 116 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 116 E C 2.432 178.920 176.600 -0.187 0.000 0.994 116 E CA 1.195 57.568 56.400 -0.046 0.000 0.801 116 E CB 0.026 29.710 29.700 -0.026 0.000 0.743 116 E HN 0.435 nan 8.360 nan 0.000 0.453 117 L N 0.278 121.295 121.223 -0.342 0.000 2.005 117 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 117 L C 2.575 178.691 176.870 -1.257 0.000 1.072 117 L CA 0.387 54.757 54.840 -0.782 0.000 0.744 117 L CB -0.436 41.150 42.059 -0.788 0.000 0.895 117 L HN 0.271 nan 8.230 nan 0.000 0.433 118 L N -0.712 120.017 121.223 -0.824 0.000 1.990 118 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 118 L C 2.601 179.169 176.870 -0.504 0.000 1.072 118 L CA 2.090 56.619 54.840 -0.519 0.000 0.755 118 L CB -1.369 40.645 42.059 -0.075 0.000 0.889 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 Y N 0.930 120.798 120.300 -0.721 0.000 2.081 119 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 119 Y C 2.902 178.517 175.900 -0.475 0.000 1.163 119 Y CA 1.830 59.414 58.100 -0.860 0.000 1.135 119 Y CB -0.569 37.574 38.460 -0.530 0.000 0.970 119 Y HN 0.150 nan 8.280 nan 0.000 0.498 120 S N -0.698 114.721 115.700 -0.469 0.000 2.400 120 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 120 S C 1.625 176.125 174.600 -0.166 0.000 1.025 120 S CA 1.304 59.281 58.200 -0.370 0.000 0.993 120 S CB -0.532 62.526 63.200 -0.238 0.000 0.808 120 S HN 0.609 nan 8.310 nan 0.000 0.478 121 W N 2.322 123.495 121.300 -0.212 0.000 2.476 121 W HA 0.116 4.776 4.660 -0.000 0.000 0.281 121 W C 1.813 178.212 176.519 -0.201 0.000 1.230 121 W CA 0.582 57.820 57.345 -0.178 0.000 1.287 121 W CB -1.851 27.541 29.460 -0.114 0.000 1.108 121 W HN 0.295 nan 8.180 nan 0.000 0.567 125 L N 1.082 122.264 121.223 -0.069 0.000 2.709 125 L HA 0.333 4.673 4.340 -0.000 0.000 0.236 125 L C -2.194 174.646 176.870 -0.050 0.000 1.266 125 L CA -1.501 53.282 54.840 -0.096 0.000 0.987 125 L CB 1.325 43.277 42.059 -0.179 0.000 1.306 125 L HN 0.063 nan 8.230 nan 0.000 0.467 126 P HA -0.177 nan 4.420 nan 0.000 0.222 126 P C 1.310 178.606 177.300 -0.007 0.000 1.147 126 P CA 0.924 64.017 63.100 -0.011 0.000 0.790 126 P CB 0.226 31.922 31.700 -0.007 0.000 0.780 127 E N -0.430 119.757 120.200 -0.021 0.000 2.285 127 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 127 E C 0.201 176.783 176.600 -0.029 0.000 0.997 127 E CA 0.895 57.284 56.400 -0.019 0.000 0.845 127 E CB -0.610 29.077 29.700 -0.021 0.000 0.782 127 E HN 0.237 nan 8.360 nan 0.000 0.491 128 E N 1.332 121.505 120.200 -0.045 0.000 1.865 128 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 128 E C 0.492 177.064 176.600 -0.046 0.000 1.177 128 E CA 0.110 56.471 56.400 -0.065 0.000 0.932 128 E CB 1.142 30.785 29.700 -0.094 0.000 1.066 128 E HN 0.279 nan 8.360 nan 0.000 0.405 129 A N 4.077 126.873 122.820 -0.040 0.000 1.933 129 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 129 A C 1.861 179.431 177.584 -0.024 0.000 1.175 129 A CA 1.216 53.251 52.037 -0.005 0.000 0.628 129 A CB -0.037 18.972 19.000 0.015 0.000 0.814 129 A HN 0.373 nan 8.150 nan 0.000 0.444 130 K N -0.354 119.950 120.400 -0.161 0.000 2.211 130 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 130 K C 1.610 178.127 176.600 -0.139 0.000 1.050 130 K CA 1.195 57.269 56.287 -0.355 0.000 0.945 130 K CB -0.298 31.603 32.500 -0.997 0.000 0.732 130 K HN 0.555 nan 8.250 nan 0.000 0.451 131 I N 1.297 121.833 120.570 -0.056 0.000 2.315 131 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 131 I C 2.079 178.242 176.117 0.075 0.000 1.117 131 I CA 1.248 62.589 61.300 0.067 0.000 1.404 131 I CB -0.178 37.889 38.000 0.111 0.000 1.071 131 I HN 0.126 nan 8.210 nan 0.000 0.419 132 K N 0.632 121.048 120.400 0.028 0.000 2.031 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 132 K C 1.685 178.281 176.600 -0.007 0.000 1.049 132 K CA 1.404 57.649 56.287 -0.070 0.000 0.939 132 K CB -0.224 32.310 32.500 0.057 0.000 0.717 132 K HN 0.194 nan 8.250 nan 0.000 0.438 133 D N 1.006 121.513 120.400 0.178 0.000 2.133 133 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 133 D C 1.801 178.255 176.300 0.256 0.000 0.997 133 D CA 1.431 55.598 54.000 0.280 0.000 0.840 133 D CB -0.194 40.831 40.800 0.375 0.000 0.947 133 D HN 0.223 nan 8.370 nan 0.000 0.452 134 A N -0.076 122.905 122.820 0.268 0.000 1.855 134 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 134 A C 2.223 179.899 177.584 0.154 0.000 1.191 134 A CA 1.214 53.394 52.037 0.238 0.000 0.613 134 A CB -1.118 18.041 19.000 0.266 0.000 0.829 134 A HN 0.302 nan 8.150 nan 0.000 0.442 135 Y N 1.264 121.558 120.300 -0.009 0.000 2.181 135 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 135 Y C 1.516 177.403 175.900 -0.021 0.000 1.146 135 Y CA 1.163 59.230 58.100 -0.055 0.000 1.164 135 Y CB -0.417 37.970 38.460 -0.122 0.000 0.982 135 Y HN 0.410 nan 8.280 nan 0.000 0.515 139 K N 0.850 121.129 120.400 -0.201 0.000 2.137 139 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 139 K C 1.839 178.390 176.600 -0.082 0.000 1.052 139 K CA 0.712 56.897 56.287 -0.171 0.000 0.961 139 K CB 0.153 32.532 32.500 -0.201 0.000 0.741 139 K HN 0.230 nan 8.250 nan 0.000 0.452 140 R N 0.734 121.204 120.500 -0.050 0.000 2.148 140 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 140 R C 1.897 178.181 176.300 -0.025 0.000 1.088 140 R CA 0.767 56.851 56.100 -0.027 0.000 0.985 140 R CB 0.046 30.341 30.300 -0.009 0.000 0.880 140 R HN 0.182 nan 8.270 nan 0.000 0.451 141 Q N -0.541 119.242 119.800 -0.029 0.000 2.451 141 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 141 Q C 1.123 177.108 176.000 -0.025 0.000 0.947 141 Q CA 0.884 56.675 55.803 -0.020 0.000 0.937 141 Q CB 0.982 29.713 28.738 -0.012 0.000 1.025 141 Q HN 0.593 nan 8.270 nan 0.000 0.511 142 G N 0.836 109.613 108.800 -0.039 0.000 2.176 142 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.253 142 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.253 142 G C 0.870 175.746 174.900 -0.040 0.000 0.979 142 G CA 0.328 45.405 45.100 -0.039 0.000 0.641 142 G HN 0.315 nan 8.290 nan 0.000 0.530 143 I N 0.243 120.787 120.570 -0.044 0.000 2.315 143 I HA 0.017 4.187 4.170 -0.000 0.000 0.248 143 I C 1.430 177.515 176.117 -0.053 0.000 1.117 143 I CA 1.193 62.471 61.300 -0.038 0.000 1.404 143 I CB -0.797 37.185 38.000 -0.031 0.000 1.071 143 I HN 0.097 nan 8.210 nan 0.000 0.419 144 V N 1.570 121.430 119.914 -0.090 0.000 2.313 144 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 144 V C 1.014 177.048 176.094 -0.101 0.000 1.017 144 V CA -0.360 61.876 62.300 -0.107 0.000 0.823 144 V CB 1.485 33.190 31.823 -0.198 0.000 1.010 144 V HN 0.164 nan 8.190 nan 0.000 0.443 145 Q N 2.891 122.650 119.800 -0.069 0.000 2.079 145 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 145 Q C 0.848 176.811 176.000 -0.062 0.000 0.974 145 Q CA 1.278 57.047 55.803 -0.056 0.000 0.840 145 Q CB 0.264 28.978 28.738 -0.040 0.000 0.898 145 Q HN 0.973 nan 8.270 nan 0.000 0.430 146 S N -1.250 114.406 115.700 -0.074 0.000 2.567 146 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 146 S C -1.558 172.966 174.600 -0.125 0.000 1.152 146 S CA -1.250 56.903 58.200 -0.079 0.000 0.835 146 S CB 1.066 64.234 63.200 -0.054 0.000 1.115 146 S HN 0.025 nan 8.310 nan 0.000 0.459 147 D N 3.437 123.728 120.400 -0.182 0.000 2.531 147 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 147 D C -1.725 174.367 176.300 -0.347 0.000 1.144 147 D CA 0.095 53.819 54.000 -0.459 0.000 0.869 147 D CB 0.270 40.689 40.800 -0.634 0.000 1.160 147 D HN 0.478 nan 8.370 nan 0.000 0.484 148 P HA 0.333 nan 4.420 nan 0.000 0.278 148 P C -2.705 174.573 177.300 -0.037 0.000 1.258 148 P CA -1.427 61.597 63.100 -0.127 0.000 0.811 148 P CB 0.178 31.839 31.700 -0.066 0.000 1.063 149 P HA 0.338 nan 4.420 nan 0.000 0.274 149 P C -0.424 176.925 177.300 0.083 0.000 1.231 149 P CA -0.067 63.067 63.100 0.057 0.000 0.790 149 P CB 0.355 32.075 31.700 0.035 0.000 0.951 150 I N -1.847 118.781 120.570 0.096 0.000 2.969 150 I HA 0.686 4.856 4.170 -0.000 0.000 0.307 150 I C -2.657 173.490 176.117 0.051 0.000 1.149 150 I CA -2.962 58.385 61.300 0.078 0.000 1.008 150 I CB 1.495 39.549 38.000 0.089 0.000 1.232 150 I HN 0.099 nan 8.210 nan 0.000 0.435 151 P HA 0.189 nan 4.420 nan 0.000 0.269 151 P C -0.669 176.647 177.300 0.027 0.000 1.209 151 P CA -0.337 62.785 63.100 0.035 0.000 0.776 151 P CB 0.784 32.508 31.700 0.041 0.000 0.876 152 V N 3.561 123.489 119.914 0.023 0.000 2.397 152 V HA 0.089 4.209 4.120 -0.000 0.000 0.262 152 V C 0.178 176.280 176.094 0.013 0.000 1.047 152 V CA 0.576 62.886 62.300 0.016 0.000 1.003 152 V CB -0.031 31.801 31.823 0.015 0.000 1.037 152 V HN 0.557 nan 8.190 nan 0.000 0.480 153 D N 4.473 124.878 120.400 0.009 0.000 2.473 153 D HA 0.306 4.946 4.640 -0.000 0.000 0.253 153 D C 0.987 177.289 176.300 0.003 0.000 1.233 153 D CA -0.645 53.361 54.000 0.010 0.000 0.908 153 D CB 1.247 42.058 40.800 0.019 0.000 1.170 153 D HN 0.353 nan 8.370 nan 0.000 0.558 154 R N 0.765 121.266 120.500 0.002 0.000 2.328 154 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 154 R C 1.700 177.999 176.300 -0.002 0.000 1.056 154 R CA 1.327 57.426 56.100 -0.001 0.000 1.016 154 R CB 0.011 30.311 30.300 -0.001 0.000 0.872 154 R HN 0.438 nan 8.270 nan 0.000 0.471 155 T N -1.660 112.896 114.554 0.002 0.000 3.118 155 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 155 T C 1.082 175.783 174.700 0.001 0.000 1.139 155 T CA 0.293 62.395 62.100 0.004 0.000 1.085 155 T CB -0.008 68.867 68.868 0.012 0.000 0.934 155 T HN 0.119 nan 8.240 nan 0.000 0.518 156 L N 2.389 123.610 121.223 -0.005 0.000 2.803 156 L HA 0.327 4.667 4.340 -0.000 0.000 0.241 156 L C 0.290 177.144 176.870 -0.026 0.000 1.404 156 L CA -0.447 54.382 54.840 -0.017 0.000 1.211 156 L CB -1.326 40.713 42.059 -0.033 0.000 1.585 156 L HN 0.326 nan 8.230 nan 0.000 0.430 205 S N 0.000 115.701 115.700 0.002 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.203 58.200 0.005 0.000 1.107 205 S CB 0.000 63.200 63.200 0.001 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517