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 2ql6_1_M DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.651 176.600 0.084 0.000 0.988 2 K CA 0.000 56.316 56.287 0.048 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 3 T N -1.534 113.103 114.554 0.139 0.000 2.900 3 T HA 0.646 4.996 4.350 -0.000 0.000 0.295 3 T C -1.184 173.717 174.700 0.335 0.000 1.044 3 T CA -0.618 61.634 62.100 0.254 0.000 0.995 3 T CB 1.834 70.864 68.868 0.270 0.000 1.072 3 T HN 0.069 nan 8.240 nan 0.000 0.473 4 F N 3.224 123.305 119.950 0.220 0.000 2.402 4 F HA 0.589 5.115 4.527 -0.001 0.000 0.355 4 F C -0.709 175.181 175.800 0.151 0.000 1.123 4 F CA -1.392 56.704 58.000 0.160 0.000 1.021 4 F CB 0.845 39.928 39.000 0.138 0.000 1.160 4 F HN 0.458 nan 8.300 nan 0.000 0.451 5 I N 7.686 128.172 120.570 -0.140 0.000 2.321 5 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 5 I C -0.174 175.927 176.117 -0.025 0.000 0.998 5 I CA -0.569 60.696 61.300 -0.058 0.000 1.227 5 I CB 1.104 39.074 38.000 -0.050 0.000 1.368 5 I HN 0.473 nan 8.210 nan 0.000 0.466 6 I N 5.043 125.691 120.570 0.130 0.000 2.378 6 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 6 I C 0.634 176.878 176.117 0.212 0.000 0.992 6 I CA -0.419 60.998 61.300 0.195 0.000 1.154 6 I CB 2.107 40.287 38.000 0.299 0.000 1.315 6 I HN 0.621 nan 8.210 nan 0.000 0.448 7 G N 6.962 115.781 108.800 0.031 0.000 2.356 7 G HA2 0.759 4.719 3.960 -0.000 0.000 0.322 7 G HA3 0.759 4.719 3.960 -0.000 0.000 0.322 7 G C -0.703 174.229 174.900 0.053 0.000 1.125 7 G CA -0.374 44.569 45.100 -0.262 0.000 0.885 7 G HN 0.525 nan 8.290 nan 0.000 0.467 8 I N 2.033 122.622 120.570 0.031 0.000 2.493 8 I HA 0.289 4.458 4.170 -0.000 0.000 0.279 8 I C 0.010 176.096 176.117 -0.052 0.000 1.045 8 I CA -0.345 61.014 61.300 0.098 0.000 1.106 8 I CB 1.694 39.750 38.000 0.094 0.000 1.216 8 I HN 0.487 nan 8.210 nan 0.000 0.459 9 S N 3.755 119.398 115.700 -0.095 0.000 2.806 9 S HA 1.025 5.495 4.470 -0.000 0.000 0.315 9 S C -0.325 174.049 174.600 -0.376 0.000 1.127 9 S CA -0.050 58.011 58.200 -0.233 0.000 0.918 9 S CB 2.201 65.096 63.200 -0.509 0.000 1.240 9 S HN 0.942 nan 8.310 nan 0.000 0.552 10 G N -0.251 108.317 108.800 -0.386 0.000 2.353 10 G HA2 0.265 4.225 3.960 -0.000 0.000 0.308 10 G HA3 0.265 4.225 3.960 -0.000 0.000 0.308 10 G C -0.834 173.997 174.900 -0.116 0.000 1.418 10 G CA -0.214 44.450 45.100 -0.725 0.000 0.966 10 G HN 1.116 nan 8.290 nan 0.000 0.638 11 V N -0.068 119.758 119.914 -0.147 0.000 3.332 11 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 11 V C 1.559 177.639 176.094 -0.022 0.000 1.114 11 V CA 1.146 63.341 62.300 -0.174 0.000 1.194 11 V CB 1.380 32.771 31.823 -0.720 0.000 1.027 11 V HN 1.612 nan 8.190 nan 0.000 0.492 12 T N 4.210 118.785 114.554 0.035 0.000 2.934 12 T HA 0.074 4.424 4.350 -0.000 0.000 0.306 12 T C 0.729 175.471 174.700 0.070 0.000 1.042 12 T CA 1.177 63.311 62.100 0.057 0.000 1.145 12 T CB -0.872 68.025 68.868 0.048 0.000 0.982 12 T HN 1.105 nan 8.240 nan 0.000 0.544 13 N N 1.584 120.322 118.700 0.063 0.000 2.782 13 N HA -0.208 4.531 4.740 -0.000 0.000 0.251 13 N C 1.059 176.582 175.510 0.021 0.000 1.101 13 N CA 1.067 54.143 53.050 0.043 0.000 0.764 13 N CB -1.411 37.105 38.487 0.049 0.000 1.122 13 N HN 0.683 nan 8.380 nan 0.000 0.561 14 S N -1.778 113.927 115.700 0.008 0.000 2.489 14 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 14 S C 1.587 176.186 174.600 -0.002 0.000 0.995 14 S CA 0.750 58.946 58.200 -0.006 0.000 0.934 14 S CB 0.620 63.787 63.200 -0.055 0.000 0.771 14 S HN 1.096 nan 8.310 nan 0.000 0.522 15 G N 1.070 109.870 108.800 0.000 0.000 2.145 15 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.145 15 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.145 15 G C 0.596 175.497 174.900 0.003 0.000 1.017 15 G CA 0.121 45.222 45.100 0.002 0.000 0.682 15 G HN 0.441 nan 8.290 nan 0.000 0.504 16 K N -0.191 120.211 120.400 0.003 0.000 2.001 16 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 16 K C 2.542 179.152 176.600 0.017 0.000 1.048 16 K CA 1.816 58.109 56.287 0.009 0.000 0.932 16 K CB -0.366 32.142 32.500 0.012 0.000 0.715 16 K HN 0.252 nan 8.250 nan 0.000 0.437 17 T N 1.024 115.589 114.554 0.019 0.000 2.737 17 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 17 T C 1.909 176.609 174.700 -0.000 0.000 1.040 17 T CA 1.884 63.993 62.100 0.014 0.000 1.142 17 T CB -0.365 68.510 68.868 0.010 0.000 0.861 17 T HN 0.301 nan 8.240 nan 0.000 0.456 18 T N 1.923 116.472 114.554 -0.007 0.000 2.857 18 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 18 T C 1.815 176.504 174.700 -0.018 0.000 1.048 18 T CA 0.542 62.629 62.100 -0.021 0.000 1.139 18 T CB -0.303 68.552 68.868 -0.022 0.000 0.874 18 T HN 0.118 nan 8.240 nan 0.000 0.455 19 L N 1.553 122.780 121.223 0.006 0.000 2.109 19 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 19 L C 2.547 179.441 176.870 0.041 0.000 1.086 19 L CA 1.522 56.380 54.840 0.031 0.000 0.760 19 L CB -1.162 40.914 42.059 0.028 0.000 0.910 19 L HN 0.195 nan 8.230 nan 0.000 0.437 20 A N -0.550 122.288 122.820 0.030 0.000 1.902 20 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 20 A C 2.215 179.812 177.584 0.021 0.000 1.181 20 A CA 1.544 53.605 52.037 0.040 0.000 0.623 20 A CB -0.431 18.591 19.000 0.037 0.000 0.818 20 A HN 0.377 nan 8.150 nan 0.000 0.443 21 K N 0.235 120.628 120.400 -0.012 0.000 2.057 21 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 21 K C 1.640 178.185 176.600 -0.093 0.000 1.050 21 K CA 1.131 57.392 56.287 -0.044 0.000 0.935 21 K CB -0.595 31.872 32.500 -0.055 0.000 0.715 21 K HN 0.457 nan 8.250 nan 0.000 0.439 22 N N 1.453 120.072 118.700 -0.136 0.000 2.039 22 N HA -0.118 4.621 4.740 -0.000 0.000 0.193 22 N C 2.107 177.489 175.510 -0.214 0.000 1.044 22 N CA 1.026 53.878 53.050 -0.330 0.000 0.847 22 N CB -0.560 37.605 38.487 -0.536 0.000 1.030 22 N HN 0.095 nan 8.380 nan 0.000 0.422 23 L N 1.197 122.465 121.223 0.075 0.000 2.013 23 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 23 L C 2.706 179.676 176.870 0.167 0.000 1.073 23 L CA 1.547 56.566 54.840 0.299 0.000 0.753 23 L CB -0.631 41.583 42.059 0.258 0.000 0.890 23 L HN 0.282 nan 8.230 nan 0.000 0.432 24 Q N 0.615 120.459 119.800 0.073 0.000 2.152 24 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 24 Q C 2.053 178.040 176.000 -0.022 0.000 0.985 24 Q CA 1.845 57.673 55.803 0.041 0.000 0.863 24 Q CB -0.029 28.718 28.738 0.015 0.000 0.904 24 Q HN 0.391 nan 8.270 nan 0.000 0.422 25 K N -0.989 119.332 120.400 -0.133 0.000 2.211 25 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 25 K C 0.843 177.169 176.600 -0.457 0.000 1.050 25 K CA 1.385 57.474 56.287 -0.330 0.000 0.945 25 K CB 0.063 32.250 32.500 -0.521 0.000 0.732 25 K HN 0.513 nan 8.250 nan 0.000 0.451 26 H N -0.820 118.244 119.070 -0.011 0.000 2.592 26 H HA 0.276 4.831 4.556 -0.000 0.000 0.279 26 H C -0.503 174.935 175.328 0.185 0.000 1.089 26 H CA -0.219 55.859 56.048 0.049 0.000 1.150 26 H CB 0.471 30.203 29.762 -0.050 0.000 1.575 26 H HN -0.106 nan 8.280 nan 0.000 0.547 27 L N 3.332 124.697 121.223 0.236 0.000 2.313 27 L HA 0.392 4.732 4.340 -0.000 0.000 0.283 27 L C -2.245 174.724 176.870 0.165 0.000 1.013 27 L CA -2.151 52.841 54.840 0.253 0.000 0.816 27 L CB 1.942 44.149 42.059 0.247 0.000 1.236 27 L HN 0.012 nan 8.230 nan 0.000 0.419 28 P HA 0.075 nan 4.420 nan 0.000 0.279 28 P C -0.413 176.961 177.300 0.123 0.000 1.239 28 P CA -0.223 62.946 63.100 0.115 0.000 0.789 28 P CB 0.892 32.651 31.700 0.098 0.000 0.933 29 N N 0.282 119.051 118.700 0.116 0.000 2.696 29 N HA -0.177 4.563 4.740 -0.000 0.000 0.256 29 N C -1.316 174.313 175.510 0.198 0.000 1.031 29 N CA 0.385 53.519 53.050 0.141 0.000 0.730 29 N CB -1.653 36.908 38.487 0.123 0.000 0.894 29 N HN 0.529 nan 8.380 nan 0.000 0.544 30 C N 1.019 120.426 119.300 0.178 0.000 2.369 30 C HA 0.797 5.257 4.460 -0.000 0.000 0.322 30 C C 0.329 175.415 174.990 0.160 0.000 1.258 30 C CA -0.264 58.864 59.018 0.183 0.000 1.487 30 C CB 0.817 28.648 27.740 0.150 0.000 2.165 30 C HN 0.530 nan 8.230 nan 0.000 0.483 31 S N 2.652 118.438 115.700 0.144 0.000 2.664 31 S HA 0.833 5.303 4.470 -0.000 0.000 0.304 31 S C -1.029 173.552 174.600 -0.032 0.000 1.099 31 S CA -0.546 57.700 58.200 0.076 0.000 1.003 31 S CB 1.855 65.128 63.200 0.122 0.000 1.092 31 S HN 0.691 nan 8.310 nan 0.000 0.525 32 V N 2.419 122.325 119.914 -0.014 0.000 2.577 32 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 32 V C -0.934 175.161 176.094 0.002 0.000 1.042 32 V CA -0.498 61.794 62.300 -0.014 0.000 0.872 32 V CB 1.461 33.295 31.823 0.019 0.000 0.998 32 V HN 0.737 nan 8.190 nan 0.000 0.423 33 I N 2.849 123.419 120.570 0.000 0.000 2.474 33 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 33 I C -0.123 176.052 176.117 0.097 0.000 1.005 33 I CA -0.331 61.009 61.300 0.068 0.000 1.113 33 I CB 2.284 40.304 38.000 0.034 0.000 1.289 33 I HN 0.490 nan 8.210 nan 0.000 0.436 34 S N 3.921 119.716 115.700 0.158 0.000 2.449 34 S HA 0.183 4.653 4.470 -0.000 0.000 0.310 34 S C 0.567 175.312 174.600 0.241 0.000 1.096 34 S CA -0.583 57.707 58.200 0.149 0.000 1.095 34 S CB 1.855 65.124 63.200 0.115 0.000 1.007 34 S HN 0.724 nan 8.310 nan 0.000 0.474 35 Q N 2.040 121.944 119.800 0.172 0.000 2.291 35 Q HA -0.166 4.173 4.340 -0.000 0.000 0.206 35 Q C 0.529 176.632 176.000 0.172 0.000 0.976 35 Q CA 1.436 57.329 55.803 0.151 0.000 0.875 35 Q CB 0.049 28.787 28.738 0.000 0.000 0.927 35 Q HN 0.679 nan 8.270 nan 0.000 0.450 36 D N 0.695 121.214 120.400 0.198 0.000 2.269 36 D HA -0.121 4.518 4.640 -0.000 0.000 0.208 36 D C 0.646 177.095 176.300 0.248 0.000 0.963 36 D CA 0.752 54.921 54.000 0.280 0.000 0.864 36 D CB 0.027 41.022 40.800 0.326 0.000 0.936 36 D HN 0.383 nan 8.370 nan 0.000 0.505 37 D N -0.166 120.276 120.400 0.071 0.000 2.363 37 D HA -0.045 4.594 4.640 -0.000 0.000 0.226 37 D C 0.714 176.713 176.300 -0.502 0.000 1.020 37 D CA 0.271 54.146 54.000 -0.209 0.000 0.892 37 D CB -0.090 40.484 40.800 -0.377 0.000 0.900 37 D HN 0.285 nan 8.370 nan 0.000 0.531 38 F N -0.542 119.430 119.950 0.036 0.000 2.668 38 F HA 0.247 4.773 4.527 -0.001 0.000 0.301 38 F C 0.468 176.275 175.800 0.011 0.000 1.106 38 F CA -0.653 57.343 58.000 -0.007 0.000 1.289 38 F CB -0.099 38.848 39.000 -0.090 0.000 1.006 38 F HN -0.256 nan 8.300 nan 0.000 0.535 39 F N 1.569 121.620 119.950 0.169 0.000 2.471 39 F HA 0.196 4.723 4.527 -0.000 0.000 0.353 39 F C 1.120 177.004 175.800 0.140 0.000 1.113 39 F CA -0.359 57.755 58.000 0.191 0.000 1.262 39 F CB 0.553 39.690 39.000 0.229 0.000 1.146 39 F HN -0.190 nan 8.300 nan 0.000 0.578 40 K N 4.610 125.227 120.400 0.361 0.000 2.258 40 K HA 0.170 4.490 4.320 -0.000 0.000 0.264 40 K C -2.225 174.489 176.600 0.190 0.000 1.007 40 K CA -1.490 54.921 56.287 0.207 0.000 0.941 40 K CB -0.024 32.559 32.500 0.139 0.000 0.966 40 K HN 0.298 nan 8.250 nan 0.000 0.480 41 P HA -0.078 nan 4.420 nan 0.000 0.268 41 P C 0.217 177.570 177.300 0.088 0.000 1.208 41 P CA 0.272 63.432 63.100 0.100 0.000 0.777 41 P CB 0.713 32.452 31.700 0.066 0.000 0.875 42 E N 1.615 121.875 120.200 0.100 0.000 2.136 42 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 42 E C 1.792 178.414 176.600 0.038 0.000 1.019 42 E CA 2.275 58.734 56.400 0.099 0.000 0.819 42 E CB -0.224 29.531 29.700 0.091 0.000 0.739 42 E HN 0.565 nan 8.360 nan 0.000 0.458 43 S N -0.251 115.469 115.700 0.032 0.000 2.469 43 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 43 S C 1.456 176.060 174.600 0.008 0.000 0.998 43 S CA 1.054 59.264 58.200 0.017 0.000 0.957 43 S CB -0.066 63.145 63.200 0.019 0.000 0.764 43 S HN 0.298 nan 8.310 nan 0.000 0.514 44 E N 0.025 120.230 120.200 0.009 0.000 2.472 44 E HA 0.213 4.563 4.350 -0.000 0.000 0.196 44 E C -0.173 176.408 176.600 -0.031 0.000 1.033 44 E CA -0.216 56.186 56.400 0.004 0.000 0.886 44 E CB 0.235 29.952 29.700 0.028 0.000 0.944 44 E HN 0.458 nan 8.360 nan 0.000 0.492 45 I N 1.957 122.475 120.570 -0.087 0.000 2.662 45 I HA 0.136 4.305 4.170 -0.000 0.000 0.291 45 I C 0.609 176.652 176.117 -0.124 0.000 1.046 45 I CA -0.006 61.177 61.300 -0.195 0.000 1.361 45 I CB 0.728 38.431 38.000 -0.495 0.000 1.429 45 I HN -0.058 nan 8.210 nan 0.000 0.558 46 E N 2.002 122.136 120.200 -0.111 0.000 2.249 46 E HA 0.521 4.871 4.350 -0.000 0.000 0.263 46 E C -0.517 176.060 176.600 -0.038 0.000 0.950 46 E CA -0.749 55.621 56.400 -0.050 0.000 0.827 46 E CB 2.132 31.822 29.700 -0.017 0.000 1.220 46 E HN 0.650 nan 8.360 nan 0.000 0.411 47 T N -0.942 113.608 114.554 -0.006 0.000 2.829 47 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 47 T C -0.412 174.307 174.700 0.033 0.000 0.999 47 T CA -1.063 61.051 62.100 0.022 0.000 0.983 47 T CB 1.181 70.059 68.868 0.018 0.000 0.968 47 T HN 0.455 nan 8.240 nan 0.000 0.446 48 D N 2.360 122.801 120.400 0.069 0.000 2.414 48 D HA 0.238 4.878 4.640 -0.000 0.000 0.251 48 D C 1.202 177.517 176.300 0.025 0.000 1.252 48 D CA -0.747 53.296 54.000 0.073 0.000 0.999 48 D CB 0.664 41.551 40.800 0.146 0.000 1.093 48 D HN 0.647 nan 8.370 nan 0.000 0.515 49 K N -0.507 119.909 120.400 0.026 0.000 2.144 49 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 49 K C 1.041 177.609 176.600 -0.054 0.000 1.047 49 K CA 1.615 57.899 56.287 -0.004 0.000 0.927 49 K CB -0.373 32.135 32.500 0.014 0.000 0.716 49 K HN 0.396 nan 8.250 nan 0.000 0.454 50 N N 0.214 118.857 118.700 -0.095 0.000 2.362 50 N HA 0.033 4.773 4.740 -0.000 0.000 0.204 50 N C 0.254 175.476 175.510 -0.481 0.000 1.166 50 N CA 0.806 53.695 53.050 -0.267 0.000 0.831 50 N CB 0.988 39.298 38.487 -0.295 0.000 1.008 50 N HN 0.363 nan 8.380 nan 0.000 0.472 51 G N 1.179 109.823 108.800 -0.260 0.000 2.324 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 51 G C -0.509 174.293 174.900 -0.163 0.000 1.079 51 G CA -0.298 44.684 45.100 -0.197 0.000 1.026 51 G HN 0.391 nan 8.290 nan 0.000 0.506 52 F N -0.379 119.604 119.950 0.055 0.000 2.477 52 F HA 0.479 5.006 4.527 -0.000 0.000 0.335 52 F C 1.025 176.831 175.800 0.010 0.000 1.130 52 F CA -1.338 56.722 58.000 0.101 0.000 0.948 52 F CB 1.400 40.459 39.000 0.098 0.000 1.154 52 F HN -0.036 nan 8.300 nan 0.000 0.439 53 L N 4.644 126.027 121.223 0.267 0.000 2.455 53 L HA 0.044 4.383 4.340 -0.000 0.000 0.272 53 L C 0.296 177.143 176.870 -0.039 0.000 1.174 53 L CA -0.285 54.613 54.840 0.098 0.000 0.869 53 L CB 0.381 42.545 42.059 0.175 0.000 1.130 53 L HN 0.504 nan 8.230 nan 0.000 0.474 54 Q N 4.408 124.125 119.800 -0.138 0.000 2.837 54 Q HA 0.038 4.377 4.340 -0.000 0.000 0.235 54 Q C -0.084 175.952 176.000 0.059 0.000 1.348 54 Q CA 0.298 56.053 55.803 -0.079 0.000 0.990 54 Q CB -0.044 28.708 28.738 0.023 0.000 1.570 54 Q HN 0.573 nan 8.270 nan 0.000 0.575 55 Y N -0.424 120.067 120.300 0.318 0.000 2.509 55 Y HA 0.010 4.560 4.550 -0.000 0.000 0.270 55 Y C 0.572 176.822 175.900 0.583 0.000 1.103 55 Y CA 0.209 58.546 58.100 0.394 0.000 1.278 55 Y CB 0.897 39.459 38.460 0.170 0.000 1.087 55 Y HN 0.312 nan 8.280 nan 0.000 0.542 56 D N 0.440 121.290 120.400 0.751 0.000 2.881 56 D HA 0.150 4.789 4.640 -0.000 0.000 0.240 56 D C -0.665 175.834 176.300 0.333 0.000 1.249 56 D CA 0.263 54.588 54.000 0.541 0.000 0.839 56 D CB 0.004 40.873 40.800 0.114 0.000 1.042 56 D HN 0.009 nan 8.370 nan 0.000 0.475 57 V N -3.297 116.810 119.914 0.321 0.000 3.078 57 V HA 0.344 4.463 4.120 -0.000 0.000 0.311 57 V C 1.151 177.295 176.094 0.083 0.000 1.138 57 V CA -1.022 61.362 62.300 0.139 0.000 1.007 57 V CB 1.773 33.687 31.823 0.152 0.000 1.045 57 V HN -0.083 nan 8.190 nan 0.000 0.432 58 L N -0.218 121.000 121.223 -0.009 0.000 2.265 58 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 58 L C 2.285 179.159 176.870 0.007 0.000 1.117 58 L CA 1.435 56.247 54.840 -0.048 0.000 0.782 58 L CB -0.281 41.776 42.059 -0.002 0.000 0.914 58 L HN 0.850 nan 8.230 nan 0.000 0.441 59 E N 0.173 120.406 120.200 0.055 0.000 2.338 59 E HA -0.097 4.252 4.350 -0.000 0.000 0.197 59 E C 1.756 178.401 176.600 0.074 0.000 1.007 59 E CA 0.863 57.299 56.400 0.060 0.000 0.849 59 E CB -0.112 29.625 29.700 0.062 0.000 0.774 59 E HN 0.387 nan 8.360 nan 0.000 0.506 60 A N 0.076 122.968 122.820 0.121 0.000 2.370 60 A HA 0.305 4.625 4.320 -0.000 0.000 0.238 60 A C -0.062 177.669 177.584 0.245 0.000 1.289 60 A CA 0.035 52.187 52.037 0.191 0.000 0.885 60 A CB -0.132 19.047 19.000 0.298 0.000 0.961 60 A HN 0.096 nan 8.150 nan 0.000 0.499 61 L N -0.016 121.254 121.223 0.078 0.000 2.431 61 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 61 L C -0.358 176.512 176.870 0.001 0.000 0.978 61 L CA -0.718 54.116 54.840 -0.010 0.000 0.822 61 L CB 1.758 43.691 42.059 -0.210 0.000 1.310 61 L HN 0.082 nan 8.230 nan 0.000 0.409 69 A N 2.006 124.846 122.820 0.034 0.000 1.972 69 A HA 0.144 4.463 4.320 -0.000 0.000 0.219 69 A C 1.830 179.475 177.584 0.102 0.000 1.169 69 A CA 1.634 53.733 52.037 0.102 0.000 0.635 69 A CB -0.810 18.291 19.000 0.168 0.000 0.810 69 A HN 0.641 nan 8.150 nan 0.000 0.446 70 I N -0.739 119.844 120.570 0.021 0.000 2.353 70 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 70 I C 2.527 178.725 176.117 0.135 0.000 1.119 70 I CA 1.150 62.480 61.300 0.050 0.000 1.417 70 I CB -0.253 37.704 38.000 -0.071 0.000 1.078 70 I HN 0.203 nan 8.210 nan 0.000 0.421 71 S N 0.039 115.782 115.700 0.072 0.000 2.383 71 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 71 S C 2.174 176.828 174.600 0.091 0.000 1.026 71 S CA 1.149 59.389 58.200 0.067 0.000 0.981 71 S CB -0.336 62.881 63.200 0.029 0.000 0.818 71 S HN 0.479 nan 8.310 nan 0.000 0.472 72 C N 0.106 119.472 119.300 0.109 0.000 2.429 72 C HA -0.013 4.446 4.460 -0.000 0.000 0.277 72 C C 1.572 176.633 174.990 0.119 0.000 1.262 72 C CA -0.569 58.511 59.018 0.103 0.000 1.733 72 C CB -1.002 26.806 27.740 0.115 0.000 2.010 72 C HN 0.755 nan 8.230 nan 0.000 0.483 76 S N 0.659 116.256 115.700 -0.170 0.000 2.522 76 S HA 0.334 4.803 4.470 -0.000 0.000 0.227 76 S C 1.958 176.364 174.600 -0.322 0.000 0.986 76 S CA 0.486 58.623 58.200 -0.106 0.000 0.929 76 S CB 0.173 63.339 63.200 -0.057 0.000 0.769 76 S HN 0.553 nan 8.310 nan 0.000 0.529 77 A N 2.539 125.022 122.820 -0.562 0.000 2.016 77 A HA 0.133 4.452 4.320 -0.000 0.000 0.217 77 A C 2.141 179.416 177.584 -0.514 0.000 1.162 77 A CA 0.382 52.019 52.037 -0.667 0.000 0.662 77 A CB -0.468 17.843 19.000 -1.147 0.000 0.812 77 A HN 0.554 nan 8.150 nan 0.000 0.450 78 R N -0.083 120.034 120.500 -0.638 0.000 2.395 78 R HA 0.004 4.344 4.340 -0.000 0.000 0.203 78 R C -0.291 175.596 176.300 -0.689 0.000 1.076 78 R CA 0.526 56.250 56.100 -0.627 0.000 1.059 78 R CB -0.321 29.604 30.300 -0.624 0.000 0.860 78 R HN 0.627 nan 8.270 nan 0.000 0.476 93 P HA 0.353 nan 4.420 nan 0.000 0.267 93 P C -1.045 176.557 177.300 0.503 0.000 1.209 93 P CA 0.323 63.587 63.100 0.273 0.000 0.763 93 P CB 0.371 32.100 31.700 0.048 0.000 0.816 94 I N 3.795 124.666 120.570 0.502 0.000 2.433 94 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 94 I C -0.447 175.775 176.117 0.174 0.000 1.001 94 I CA -0.975 60.557 61.300 0.388 0.000 1.119 94 I CB 1.787 39.957 38.000 0.284 0.000 1.289 94 I HN 0.140 nan 8.210 nan 0.000 0.438 95 L N 7.992 129.131 121.223 -0.139 0.000 2.356 95 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 95 L C -0.976 175.791 176.870 -0.172 0.000 0.996 95 L CA -0.129 54.390 54.840 -0.535 0.000 0.822 95 L CB 1.416 42.656 42.059 -1.365 0.000 1.256 95 L HN 0.402 nan 8.230 nan 0.000 0.413 96 I N 6.366 126.875 120.570 -0.102 0.000 2.339 96 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 96 I C -0.638 175.480 176.117 0.002 0.000 0.994 96 I CA -0.393 60.920 61.300 0.022 0.000 1.191 96 I CB 1.502 39.540 38.000 0.063 0.000 1.343 96 I HN 0.496 nan 8.210 nan 0.000 0.458 97 I N 6.436 127.052 120.570 0.077 0.000 2.359 97 I HA 0.202 4.372 4.170 -0.000 0.000 0.284 97 I C -0.314 175.853 176.117 0.084 0.000 1.018 97 I CA -0.535 60.822 61.300 0.095 0.000 1.173 97 I CB 1.215 39.353 38.000 0.229 0.000 1.326 97 I HN 0.574 nan 8.210 nan 0.000 0.462 98 E N 5.674 125.906 120.200 0.054 0.000 2.191 98 E HA 0.900 5.249 4.350 -0.000 0.000 0.274 98 E C -0.368 176.251 176.600 0.032 0.000 0.948 98 E CA -0.768 55.652 56.400 0.034 0.000 0.802 98 E CB 2.096 31.822 29.700 0.044 0.000 1.137 98 E HN 0.643 nan 8.360 nan 0.000 0.397 99 G N 1.444 110.243 108.800 -0.001 0.000 2.556 99 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 99 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 99 G C -0.531 174.371 174.900 0.003 0.000 1.516 99 G CA -0.572 44.545 45.100 0.029 0.000 0.824 99 G HN 0.695 nan 8.290 nan 0.000 0.535 100 F N -0.011 119.880 119.950 -0.099 0.000 2.802 100 F HA 0.579 5.105 4.527 -0.000 0.000 0.300 100 F C 0.388 176.029 175.800 -0.266 0.000 1.168 100 F CA -0.010 57.928 58.000 -0.103 0.000 1.433 100 F CB 0.323 39.309 39.000 -0.023 0.000 1.115 100 F HN 0.207 nan 8.300 nan 0.000 0.582 101 L N 1.650 122.265 121.223 -1.013 0.000 2.448 101 L HA 0.388 4.728 4.340 -0.000 0.000 0.257 101 L C -0.345 176.147 176.870 -0.630 0.000 1.504 101 L CA -0.194 53.906 54.840 -1.233 0.000 0.852 101 L CB 1.030 42.194 42.059 -1.492 0.000 1.051 101 L HN 0.233 nan 8.230 nan 0.000 0.518 102 L N 0.039 121.040 121.223 -0.370 0.000 2.435 102 L HA 0.205 4.544 4.340 -0.000 0.000 0.195 102 L C 0.930 177.959 176.870 0.266 0.000 1.072 102 L CA 0.383 55.146 54.840 -0.128 0.000 0.833 102 L CB -0.141 41.729 42.059 -0.315 0.000 1.081 102 L HN 0.265 nan 8.230 nan 0.000 0.485 103 F N 1.682 121.963 119.950 0.551 0.000 2.802 103 F HA -0.022 4.505 4.527 -0.001 0.000 0.302 103 F C 1.537 177.641 175.800 0.507 0.000 1.211 103 F CA -0.004 58.355 58.000 0.597 0.000 1.431 103 F CB -1.104 38.112 39.000 0.360 0.000 1.114 103 F HN 0.349 nan 8.300 nan 0.000 0.567 104 N N -1.379 117.674 118.700 0.588 0.000 2.170 104 N HA -0.045 4.695 4.740 -0.000 0.000 0.222 104 N C -0.547 175.155 175.510 0.320 0.000 1.218 104 N CA -0.225 53.069 53.050 0.407 0.000 0.889 104 N CB -0.450 38.282 38.487 0.408 0.000 1.083 104 N HN 0.205 nan 8.380 nan 0.000 0.520 105 Y N 2.564 122.983 120.300 0.198 0.000 2.434 105 Y HA 0.374 4.923 4.550 -0.001 0.000 0.341 105 Y C 1.098 177.070 175.900 0.121 0.000 0.965 105 Y CA -0.902 57.255 58.100 0.094 0.000 1.205 105 Y CB 1.062 39.538 38.460 0.026 0.000 1.121 105 Y HN -0.252 nan 8.280 nan 0.000 0.507 106 K N 4.860 125.137 120.400 -0.205 0.000 2.113 106 K HA -0.105 4.214 4.320 -0.000 0.000 0.208 106 K C -0.856 175.599 176.600 -0.243 0.000 1.047 106 K CA 1.379 57.575 56.287 -0.152 0.000 0.928 106 K CB -1.383 31.024 32.500 -0.155 0.000 0.716 106 K HN 0.551 nan 8.250 nan 0.000 0.446 107 P HA -0.103 nan 4.420 nan 0.000 0.218 107 P C 1.378 178.528 177.300 -0.250 0.000 1.146 107 P CA 1.004 63.913 63.100 -0.319 0.000 0.813 107 P CB 0.048 31.543 31.700 -0.342 0.000 0.778 108 L N -1.196 119.896 121.223 -0.219 0.000 2.209 108 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 108 L C 1.792 178.166 176.870 -0.827 0.000 1.094 108 L CA 0.900 55.423 54.840 -0.529 0.000 0.790 108 L CB -0.849 40.935 42.059 -0.458 0.000 0.932 108 L HN -0.102 nan 8.230 nan 0.000 0.447 109 D N -0.057 120.069 120.400 -0.456 0.000 2.200 109 D HA -0.237 4.402 4.640 -0.000 0.000 0.192 109 D C 1.720 177.617 176.300 -0.672 0.000 1.008 109 D CA 2.106 55.724 54.000 -0.635 0.000 0.872 109 D CB -0.526 40.153 40.800 -0.202 0.000 0.923 109 D HN 0.365 nan 8.370 nan 0.000 0.447 110 T N -2.423 111.859 114.554 -0.454 0.000 3.312 110 T HA 0.363 4.712 4.350 -0.000 0.000 0.251 110 T C 1.460 175.946 174.700 -0.358 0.000 1.012 110 T CA -0.214 61.684 62.100 -0.337 0.000 0.925 110 T CB -0.277 68.464 68.868 -0.212 0.000 1.049 110 T HN 0.168 nan 8.240 nan 0.000 0.583 111 I N -1.909 118.340 120.570 -0.534 0.000 4.530 111 I HA 0.300 4.470 4.170 -0.000 0.000 0.318 111 I C 0.236 176.110 176.117 -0.405 0.000 1.257 111 I CA -0.865 60.147 61.300 -0.479 0.000 1.301 111 I CB 0.444 38.091 38.000 -0.589 0.000 1.297 111 I HN 0.291 nan 8.210 nan 0.000 0.451 112 W N 3.136 124.241 121.300 -0.325 0.000 2.293 112 W HA -0.040 4.619 4.660 -0.000 0.000 0.342 112 W C 1.324 177.617 176.519 -0.376 0.000 1.274 112 W CA -0.180 56.960 57.345 -0.341 0.000 1.290 112 W CB 0.223 29.404 29.460 -0.466 0.000 1.176 112 W HN 0.057 nan 8.180 nan 0.000 0.570 113 N N 0.889 119.498 118.700 -0.151 0.000 2.382 113 N HA 0.095 4.834 4.740 -0.000 0.000 0.200 113 N C -0.273 175.009 175.510 -0.381 0.000 1.122 113 N CA 0.273 53.050 53.050 -0.453 0.000 0.870 113 N CB 0.519 38.332 38.487 -1.124 0.000 1.176 113 N HN 0.287 nan 8.380 nan 0.000 0.474 114 R N 0.066 120.410 120.500 -0.259 0.000 2.522 114 R HA 0.328 4.667 4.340 -0.000 0.000 0.273 114 R C -1.782 174.333 176.300 -0.308 0.000 1.133 114 R CA -0.186 55.780 56.100 -0.223 0.000 0.969 114 R CB 1.245 31.530 30.300 -0.024 0.000 1.235 114 R HN -0.187 nan 8.270 nan 0.000 0.433 115 S N 3.155 118.560 115.700 -0.491 0.000 2.482 115 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 115 S C -1.401 172.819 174.600 -0.634 0.000 1.091 115 S CA -0.613 57.256 58.200 -0.553 0.000 1.057 115 S CB 0.952 63.707 63.200 -0.741 0.000 1.031 115 S HN 0.430 nan 8.310 nan 0.000 0.485 116 Y N 1.008 121.294 120.300 -0.023 0.000 2.462 116 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 116 Y C -0.846 175.157 175.900 0.171 0.000 0.976 116 Y CA -1.017 57.094 58.100 0.019 0.000 1.044 116 Y CB 1.584 40.074 38.460 0.051 0.000 1.230 116 Y HN 0.694 nan 8.280 nan 0.000 0.455 117 F N 4.017 123.997 119.950 0.050 0.000 2.539 117 F HA 0.576 5.103 4.527 -0.000 0.000 0.328 117 F C -1.547 174.336 175.800 0.137 0.000 1.148 117 F CA -0.821 57.228 58.000 0.082 0.000 0.940 117 F CB 0.782 39.671 39.000 -0.185 0.000 1.194 117 F HN 0.342 nan 8.300 nan 0.000 0.438 118 L N 5.062 126.159 121.223 -0.211 0.000 2.350 118 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 118 L C -0.131 176.725 176.870 -0.024 0.000 1.099 118 L CA -0.167 54.642 54.840 -0.052 0.000 0.808 118 L CB 1.486 43.501 42.059 -0.073 0.000 1.149 118 L HN 0.579 nan 8.230 nan 0.000 0.442 119 T N 3.767 118.425 114.554 0.173 0.000 2.879 119 T HA 0.591 4.941 4.350 -0.000 0.000 0.290 119 T C -0.936 173.868 174.700 0.173 0.000 0.993 119 T CA -0.336 61.913 62.100 0.249 0.000 0.975 119 T CB 1.853 70.952 68.868 0.385 0.000 0.981 119 T HN 0.224 nan 8.240 nan 0.000 0.439 120 I N 4.369 125.034 120.570 0.158 0.000 2.582 120 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 120 I C -2.497 173.744 176.117 0.206 0.000 1.066 120 I CA -2.399 58.983 61.300 0.137 0.000 1.053 120 I CB 1.974 40.023 38.000 0.082 0.000 1.241 120 I HN 0.377 nan 8.210 nan 0.000 0.421 121 P HA 0.050 nan 4.420 nan 0.000 0.269 121 P C 0.062 177.440 177.300 0.131 0.000 1.217 121 P CA 0.180 63.390 63.100 0.183 0.000 0.783 121 P CB 0.290 32.056 31.700 0.110 0.000 0.898 122 Y N 1.972 122.221 120.300 -0.085 0.000 2.081 122 Y HA -0.312 4.237 4.550 -0.000 0.000 0.280 122 Y C 1.810 177.544 175.900 -0.277 0.000 1.163 122 Y CA 2.050 59.843 58.100 -0.511 0.000 1.135 122 Y CB -0.408 37.639 38.460 -0.687 0.000 0.970 122 Y HN 0.365 nan 8.280 nan 0.000 0.498 123 E N 0.024 120.125 120.200 -0.164 0.000 2.153 123 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 123 E C 1.985 178.443 176.600 -0.237 0.000 0.988 123 E CA 1.398 57.669 56.400 -0.214 0.000 0.811 123 E CB -0.230 29.452 29.700 -0.030 0.000 0.746 123 E HN 0.525 nan 8.360 nan 0.000 0.466 124 E N 0.222 120.334 120.200 -0.148 0.000 2.051 124 E HA -0.093 4.257 4.350 -0.000 0.000 0.189 124 E C 1.951 178.464 176.600 -0.144 0.000 0.979 124 E CA 0.934 57.268 56.400 -0.109 0.000 0.803 124 E CB -0.731 28.949 29.700 -0.033 0.000 0.761 124 E HN 0.312 nan 8.360 nan 0.000 0.451 125 C N 0.982 120.214 119.300 -0.114 0.000 2.413 125 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 125 C C 2.667 177.484 174.990 -0.288 0.000 1.236 125 C CA 1.795 60.783 59.018 -0.049 0.000 1.735 125 C CB -0.962 26.901 27.740 0.206 0.000 2.031 125 C HN 0.520 nan 8.230 nan 0.000 0.474 126 K N 0.106 120.093 120.400 -0.688 0.000 2.057 126 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 126 K C 2.595 178.769 176.600 -0.711 0.000 1.049 126 K CA 1.603 57.077 56.287 -1.355 0.000 0.931 126 K CB -0.438 31.204 32.500 -1.430 0.000 0.714 126 K HN 0.588 nan 8.250 nan 0.000 0.440 127 R N 0.507 120.747 120.500 -0.434 0.000 2.066 127 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 127 R C 2.298 178.485 176.300 -0.189 0.000 1.131 127 R CA 1.434 57.378 56.100 -0.260 0.000 0.955 127 R CB -0.057 30.134 30.300 -0.183 0.000 0.851 127 R HN 0.154 nan 8.270 nan 0.000 0.432 128 R N -0.092 120.313 120.500 -0.157 0.000 2.083 128 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 128 R C 2.447 178.706 176.300 -0.069 0.000 1.137 128 R CA 1.818 57.863 56.100 -0.090 0.000 0.951 128 R CB -0.374 29.892 30.300 -0.056 0.000 0.851 128 R HN 0.114 nan 8.270 nan 0.000 0.434 129 R N 1.137 121.584 120.500 -0.088 0.000 2.117 129 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 129 R C 2.039 178.359 176.300 0.033 0.000 1.143 129 R CA 2.115 58.223 56.100 0.014 0.000 0.968 129 R CB -0.300 29.959 30.300 -0.069 0.000 0.863 129 R HN 0.274 nan 8.270 nan 0.000 0.444 130 S N -1.615 114.035 115.700 -0.083 0.000 2.561 130 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 130 S C 1.513 176.089 174.600 -0.040 0.000 0.977 130 S CA 0.792 58.959 58.200 -0.055 0.000 0.926 130 S CB -0.231 62.905 63.200 -0.106 0.000 0.769 130 S HN 0.543 nan 8.310 nan 0.000 0.533 131 T N -1.222 113.303 114.554 -0.048 0.000 3.081 131 T HA 0.262 4.611 4.350 -0.000 0.000 0.250 131 T C 0.558 175.213 174.700 -0.075 0.000 1.100 131 T CA -0.395 61.670 62.100 -0.058 0.000 1.038 131 T CB -0.188 68.643 68.868 -0.062 0.000 0.962 131 T HN 0.401 nan 8.240 nan 0.000 0.516 132 R N 1.025 121.478 120.500 -0.079 0.000 2.387 132 R HA 0.572 4.911 4.340 -0.000 0.000 0.314 132 R C -1.542 174.644 176.300 -0.190 0.000 0.958 132 R CA -0.629 55.350 56.100 -0.201 0.000 0.846 132 R CB 1.585 31.674 30.300 -0.352 0.000 1.147 132 R HN 0.086 nan 8.270 nan 0.000 0.447 133 V N 6.309 126.098 119.914 -0.208 0.000 2.353 133 V HA 0.218 4.338 4.120 -0.000 0.000 0.264 133 V C -0.335 175.634 176.094 -0.209 0.000 1.049 133 V CA -0.374 61.854 62.300 -0.121 0.000 0.896 133 V CB 0.011 31.780 31.823 -0.089 0.000 1.025 133 V HN 0.656 nan 8.190 nan 0.000 0.475 134 Y N 2.810 123.041 120.300 -0.114 0.000 2.286 134 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 134 Y C 0.599 176.394 175.900 -0.175 0.000 1.351 134 Y CA -0.463 57.539 58.100 -0.163 0.000 1.640 134 Y CB 0.628 38.962 38.460 -0.210 0.000 1.560 134 Y HN 0.521 nan 8.280 nan 0.000 0.574 135 Q N 2.066 121.839 119.800 -0.044 0.000 2.374 135 Q HA 0.364 4.703 4.340 -0.000 0.000 0.250 135 Q C -2.970 172.920 176.000 -0.183 0.000 0.918 135 Q CA -1.993 53.749 55.803 -0.102 0.000 0.778 135 Q CB 1.016 29.704 28.738 -0.084 0.000 1.328 135 Q HN 0.336 nan 8.270 nan 0.000 0.445 136 P HA 0.293 nan 4.420 nan 0.000 0.269 136 P C -2.523 174.682 177.300 -0.158 0.000 1.215 136 P CA -1.067 61.955 63.100 -0.130 0.000 0.780 136 P CB 0.027 31.677 31.700 -0.083 0.000 0.898 137 P HA 0.071 nan 4.420 nan 0.000 0.269 137 P C -0.473 176.736 177.300 -0.152 0.000 1.215 137 P CA 0.157 63.215 63.100 -0.070 0.000 0.780 137 P CB 0.196 31.873 31.700 -0.037 0.000 0.898 138 D N 0.577 120.920 120.400 -0.095 0.000 2.412 138 D HA 0.050 4.690 4.640 -0.000 0.000 0.257 138 D C 0.727 177.005 176.300 -0.037 0.000 1.217 138 D CA 0.512 54.437 54.000 -0.125 0.000 0.897 138 D CB 0.119 40.965 40.800 0.076 0.000 1.132 138 D HN 0.282 nan 8.370 nan 0.000 0.493 139 S N 2.789 118.451 115.700 -0.064 0.000 2.606 139 S HA 0.359 4.829 4.470 -0.000 0.000 0.257 139 S C -2.440 172.281 174.600 0.202 0.000 1.327 139 S CA -1.224 57.027 58.200 0.086 0.000 0.984 139 S CB 0.430 63.725 63.200 0.159 0.000 0.941 139 S HN 0.100 nan 8.310 nan 0.000 0.576 140 P HA 0.301 nan 4.420 nan 0.000 0.266 140 P C 0.715 178.194 177.300 0.299 0.000 1.215 140 P CA 1.103 64.320 63.100 0.195 0.000 0.763 140 P CB 0.160 31.943 31.700 0.138 0.000 0.806 141 G N 2.615 111.575 108.800 0.267 0.000 2.198 141 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 141 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 141 G C 0.658 175.716 174.900 0.262 0.000 1.025 141 G CA 0.219 45.489 45.100 0.284 0.000 0.769 141 G HN 0.520 nan 8.290 nan 0.000 0.507 142 Y N -0.331 120.030 120.300 0.101 0.000 2.263 142 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 142 Y C 2.298 178.130 175.900 -0.113 0.000 1.130 142 Y CA 1.856 59.873 58.100 -0.140 0.000 1.179 142 Y CB -0.384 38.075 38.460 -0.000 0.000 0.998 142 Y HN 0.331 nan 8.280 nan 0.000 0.532 143 F N 1.271 121.189 119.950 -0.054 0.000 2.046 143 F HA -0.256 4.270 4.527 -0.000 0.000 0.297 143 F C 2.192 177.979 175.800 -0.021 0.000 1.123 143 F CA 2.444 60.404 58.000 -0.067 0.000 1.199 143 F CB -0.624 38.373 39.000 -0.005 0.000 0.972 143 F HN 0.061 nan 8.300 nan 0.000 0.474 144 D N -0.382 120.061 120.400 0.072 0.000 2.144 144 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 144 D C 2.337 178.601 176.300 -0.060 0.000 0.978 144 D CA 1.481 55.512 54.000 0.052 0.000 0.833 144 D CB -0.771 40.141 40.800 0.186 0.000 0.961 144 D HN 0.482 nan 8.370 nan 0.000 0.470 145 G N -1.165 107.526 108.800 -0.181 0.000 2.551 145 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 145 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 145 G C 1.335 175.959 174.900 -0.460 0.000 1.137 145 G CA 0.683 45.609 45.100 -0.289 0.000 0.798 145 G HN 0.311 nan 8.290 nan 0.000 0.536 146 H N -1.888 116.726 119.070 -0.760 0.000 1.855 146 H HA 0.191 4.747 4.556 -0.000 0.000 0.178 146 H C 2.288 177.322 175.328 -0.490 0.000 0.923 146 H CA 0.657 56.308 56.048 -0.661 0.000 0.993 146 H CB 0.028 29.183 29.762 -1.011 0.000 1.078 146 H HN -0.072 nan 8.280 nan 0.000 0.349 147 V N 1.064 120.569 119.914 -0.682 0.000 2.219 147 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 147 V C 2.362 178.236 176.094 -0.367 0.000 1.053 147 V CA 2.307 64.311 62.300 -0.494 0.000 1.009 147 V CB -0.874 30.732 31.823 -0.361 0.000 0.636 147 V HN 0.564 nan 8.190 nan 0.000 0.445 148 W N 1.348 122.257 121.300 -0.652 0.000 2.354 148 W HA -0.048 4.612 4.660 -0.000 0.000 0.315 148 W C -1.006 175.436 176.519 -0.128 0.000 1.206 148 W CA 1.140 58.267 57.345 -0.364 0.000 1.290 148 W CB -1.269 27.962 29.460 -0.382 0.000 1.152 148 W HN 0.276 nan 8.180 nan 0.000 0.489 152 L N 2.005 122.831 121.223 -0.661 0.000 2.081 152 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 152 L C 2.367 179.019 176.870 -0.364 0.000 1.080 152 L CA 2.411 56.900 54.840 -0.585 0.000 0.754 152 L CB -0.468 41.388 42.059 -0.337 0.000 0.893 152 L HN 0.318 nan 8.230 nan 0.000 0.433 153 K N -0.643 119.621 120.400 -0.226 0.000 2.209 153 K HA -0.251 4.069 4.320 -0.000 0.000 0.204 153 K C 2.242 178.805 176.600 -0.062 0.000 1.048 153 K CA 1.327 57.544 56.287 -0.117 0.000 0.940 153 K CB -0.158 32.301 32.500 -0.069 0.000 0.729 153 K HN 0.234 nan 8.250 nan 0.000 0.451 154 Y N 0.917 121.073 120.300 -0.239 0.000 2.243 154 Y HA 0.022 4.571 4.550 -0.000 0.000 0.293 154 Y C 1.853 177.619 175.900 -0.223 0.000 1.124 154 Y CA 0.887 58.882 58.100 -0.176 0.000 1.159 154 Y CB -0.045 38.347 38.460 -0.113 0.000 1.008 154 Y HN -0.062 nan 8.280 nan 0.000 0.527 155 R N 0.772 120.951 120.500 -0.534 0.000 2.105 155 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 155 R C 2.277 178.334 176.300 -0.404 0.000 1.135 155 R CA 1.724 57.456 56.100 -0.614 0.000 0.967 155 R CB -0.872 29.054 30.300 -0.624 0.000 0.861 155 R HN 0.572 nan 8.270 nan 0.000 0.442 156 Q N 0.273 119.902 119.800 -0.285 0.000 2.123 156 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 156 Q C 0.072 175.982 176.000 -0.150 0.000 0.966 156 Q CA 0.846 56.534 55.803 -0.192 0.000 0.845 156 Q CB 0.322 28.975 28.738 -0.142 0.000 0.907 156 Q HN 0.397 nan 8.270 nan 0.000 0.439 160 D N 0.972 121.278 120.400 -0.157 0.000 2.327 160 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 160 D C 0.751 176.948 176.300 -0.171 0.000 0.989 160 D CA 0.120 54.045 54.000 -0.125 0.000 0.873 160 D CB 0.828 41.584 40.800 -0.073 0.000 0.955 160 D HN 0.259 nan 8.370 nan 0.000 0.515 161 I N 2.650 123.039 120.570 -0.302 0.000 2.989 161 I HA -0.174 3.996 4.170 -0.000 0.000 0.311 161 I C 1.863 177.750 176.117 -0.384 0.000 1.221 161 I CA 0.760 61.726 61.300 -0.556 0.000 1.449 161 I CB 0.642 38.075 38.000 -0.945 0.000 1.325 161 I HN 0.066 nan 8.210 nan 0.000 0.557 162 T N 2.108 116.535 114.554 -0.211 0.000 3.014 162 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 162 T C 0.127 174.849 174.700 0.038 0.000 1.060 162 T CA -0.573 61.508 62.100 -0.031 0.000 1.040 162 T CB -0.025 68.898 68.868 0.092 0.000 0.971 162 T HN 0.688 nan 8.240 nan 0.000 0.497 163 W N 1.179 122.446 121.300 -0.056 0.000 2.365 163 W HA 0.709 5.369 4.660 -0.000 0.000 0.410 163 W C -0.128 176.318 176.519 -0.121 0.000 1.634 163 W CA -1.374 55.927 57.345 -0.074 0.000 1.761 163 W CB 0.588 30.015 29.460 -0.055 0.000 1.485 163 W HN -0.047 nan 8.180 nan 0.000 0.706 164 E N 1.135 121.418 120.200 0.138 0.000 2.130 164 E HA 0.347 4.697 4.350 -0.000 0.000 0.284 164 E C -1.431 175.087 176.600 -0.137 0.000 1.018 164 E CA -0.519 55.853 56.400 -0.047 0.000 0.817 164 E CB 1.093 30.791 29.700 -0.004 0.000 1.078 164 E HN 0.405 nan 8.360 nan 0.000 0.396 165 V N 5.311 125.015 119.914 -0.351 0.000 2.398 165 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 165 V C -0.090 175.755 176.094 -0.415 0.000 1.026 165 V CA -0.818 61.158 62.300 -0.541 0.000 0.868 165 V CB 1.748 33.047 31.823 -0.873 0.000 0.982 165 V HN 0.491 nan 8.190 nan 0.000 0.443 166 V N 6.085 125.783 119.914 -0.360 0.000 2.368 166 V HA 0.296 4.415 4.120 -0.000 0.000 0.266 166 V C -0.469 175.588 176.094 -0.063 0.000 1.045 166 V CA -0.559 61.676 62.300 -0.107 0.000 0.899 166 V CB 0.241 32.054 31.823 -0.016 0.000 1.006 166 V HN 0.677 nan 8.190 nan 0.000 0.470 167 Y N 5.333 125.707 120.300 0.123 0.000 2.319 167 Y HA 0.532 5.082 4.550 -0.000 0.000 0.328 167 Y C 0.335 176.353 175.900 0.198 0.000 1.133 167 Y CA -0.291 57.928 58.100 0.200 0.000 1.265 167 Y CB 0.745 39.290 38.460 0.142 0.000 1.218 167 Y HN 0.426 nan 8.280 nan 0.000 0.508 168 L N 2.854 124.269 121.223 0.320 0.000 2.342 168 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 168 L C -0.569 176.422 176.870 0.201 0.000 1.008 168 L CA -1.111 53.860 54.840 0.218 0.000 0.818 168 L CB 1.650 43.803 42.059 0.156 0.000 1.296 168 L HN 0.500 nan 8.230 nan 0.000 0.427 169 D N 1.282 121.772 120.400 0.149 0.000 2.339 169 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 169 D C 0.921 177.279 176.300 0.097 0.000 1.183 169 D CA -0.031 54.046 54.000 0.127 0.000 0.859 169 D CB 1.995 42.856 40.800 0.102 0.000 1.067 169 D HN 0.704 nan 8.370 nan 0.000 0.484 170 G N 2.246 111.103 108.800 0.094 0.000 2.679 170 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 170 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 170 G C 1.397 176.328 174.900 0.052 0.000 1.137 170 G CA 1.047 46.185 45.100 0.064 0.000 0.787 170 G HN 0.573 nan 8.290 nan 0.000 0.534 171 T N -1.599 112.990 114.554 0.058 0.000 3.067 171 T HA 0.202 4.552 4.350 -0.000 0.000 0.261 171 T C 1.286 176.009 174.700 0.039 0.000 1.110 171 T CA 0.090 62.217 62.100 0.045 0.000 1.113 171 T CB 0.160 69.057 68.868 0.049 0.000 0.917 171 T HN 0.150 nan 8.240 nan 0.000 0.499 172 K N 1.841 122.268 120.400 0.046 0.000 2.188 172 K HA 0.244 4.564 4.320 -0.000 0.000 0.246 172 K C 0.649 177.270 176.600 0.036 0.000 1.026 172 K CA -0.162 56.150 56.287 0.042 0.000 0.871 172 K CB 0.176 32.706 32.500 0.049 0.000 1.042 172 K HN 0.274 nan 8.250 nan 0.000 0.509 173 S N 0.256 115.976 115.700 0.034 0.000 2.566 173 S HA -0.087 4.383 4.470 -0.000 0.000 0.280 173 S C 1.204 175.827 174.600 0.038 0.000 1.343 173 S CA 0.038 58.256 58.200 0.031 0.000 1.036 173 S CB 0.831 64.051 63.200 0.032 0.000 0.866 173 S HN 0.662 nan 8.310 nan 0.000 0.526 174 E N 1.805 122.023 120.200 0.030 0.000 2.150 174 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 174 E C 1.726 178.365 176.600 0.065 0.000 0.985 174 E CA 1.530 57.949 56.400 0.032 0.000 0.814 174 E CB -0.091 29.612 29.700 0.005 0.000 0.752 174 E HN 0.928 nan 8.360 nan 0.000 0.466 175 E N -0.043 120.198 120.200 0.069 0.000 2.170 175 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 175 E C 1.462 178.151 176.600 0.148 0.000 0.981 175 E CA 1.114 57.594 56.400 0.134 0.000 0.830 175 E CB -0.082 29.673 29.700 0.091 0.000 0.775 175 E HN 0.101 nan 8.360 nan 0.000 0.470 176 D N 1.068 121.518 120.400 0.083 0.000 2.144 176 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 176 D C 1.940 178.271 176.300 0.052 0.000 0.984 176 D CA 0.929 54.963 54.000 0.056 0.000 0.834 176 D CB -0.077 40.749 40.800 0.043 0.000 0.955 176 D HN 0.192 nan 8.370 nan 0.000 0.465 177 L N -0.396 120.868 121.223 0.068 0.000 2.056 177 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 177 L C 2.188 179.091 176.870 0.055 0.000 1.078 177 L CA 0.604 55.476 54.840 0.053 0.000 0.749 177 L CB -0.327 41.765 42.059 0.055 0.000 0.901 177 L HN 0.036 nan 8.230 nan 0.000 0.433 178 F N 0.669 120.593 119.950 -0.042 0.000 2.102 178 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 178 F C 2.094 177.881 175.800 -0.020 0.000 1.105 178 F CA 1.561 59.526 58.000 -0.058 0.000 1.239 178 F CB -0.355 38.594 39.000 -0.084 0.000 0.991 178 F HN -0.119 nan 8.300 nan 0.000 0.474 179 L N 0.026 121.083 121.223 -0.277 0.000 2.056 179 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 179 L C 2.671 179.443 176.870 -0.164 0.000 1.078 179 L CA 1.714 56.370 54.840 -0.307 0.000 0.749 179 L CB -0.874 41.122 42.059 -0.104 0.000 0.901 179 L HN 0.283 nan 8.230 nan 0.000 0.433 180 Q N -0.101 119.645 119.800 -0.090 0.000 2.124 180 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 180 Q C 2.104 178.065 176.000 -0.065 0.000 0.977 180 Q CA 1.800 57.576 55.803 -0.045 0.000 0.850 180 Q CB 0.131 28.866 28.738 -0.004 0.000 0.901 180 Q HN 0.361 nan 8.270 nan 0.000 0.429 181 V N -0.198 119.629 119.914 -0.145 0.000 2.446 181 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 181 V C 1.870 177.908 176.094 -0.094 0.000 1.039 181 V CA 1.572 63.736 62.300 -0.227 0.000 1.045 181 V CB -0.788 30.789 31.823 -0.410 0.000 0.681 181 V HN 0.455 nan 8.190 nan 0.000 0.459 182 Y N 1.380 121.463 120.300 -0.361 0.000 2.128 182 Y HA -0.314 4.235 4.550 -0.000 0.000 0.284 182 Y C 2.684 178.463 175.900 -0.203 0.000 1.154 182 Y CA 2.165 60.045 58.100 -0.368 0.000 1.149 182 Y CB 0.126 38.128 38.460 -0.763 0.000 0.976 182 Y HN 0.352 nan 8.280 nan 0.000 0.505 183 E N -0.215 119.886 120.200 -0.164 0.000 2.023 183 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 183 E C 1.825 178.354 176.600 -0.118 0.000 1.003 183 E CA 1.453 57.751 56.400 -0.171 0.000 0.809 183 E CB -0.378 29.271 29.700 -0.086 0.000 0.755 183 E HN 0.444 nan 8.360 nan 0.000 0.449 184 D N 0.569 120.952 120.400 -0.028 0.000 2.133 184 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 184 D C 1.782 178.110 176.300 0.047 0.000 1.001 184 D CA 0.840 54.871 54.000 0.051 0.000 0.844 184 D CB -0.091 40.815 40.800 0.176 0.000 0.944 184 D HN -0.007 nan 8.370 nan 0.000 0.447 185 L N 0.202 121.446 121.223 0.035 0.000 2.265 185 L HA -0.006 4.334 4.340 -0.000 0.000 0.215 185 L C 2.081 178.857 176.870 -0.156 0.000 1.117 185 L CA 1.048 55.891 54.840 0.005 0.000 0.782 185 L CB -0.286 41.809 42.059 0.059 0.000 0.914 185 L HN 0.260 nan 8.230 nan 0.000 0.441 186 I N -2.053 118.395 120.570 -0.202 0.000 3.035 186 I HA -0.135 4.035 4.170 -0.000 0.000 0.271 186 I C 1.596 177.624 176.117 -0.148 0.000 1.190 186 I CA 0.330 61.494 61.300 -0.226 0.000 1.472 186 I CB -0.099 37.715 38.000 -0.311 0.000 1.116 186 I HN 0.221 nan 8.210 nan 0.000 0.443 187 Q N 0.572 120.310 119.800 -0.102 0.000 2.415 187 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 187 Q C 1.281 177.264 176.000 -0.028 0.000 0.946 187 Q CA 0.441 56.211 55.803 -0.055 0.000 0.951 187 Q CB 0.387 29.107 28.738 -0.030 0.000 1.026 187 Q HN 0.389 nan 8.270 nan 0.000 0.510 188 E N -0.506 119.663 120.200 -0.051 0.000 2.414 188 E HA 0.094 4.444 4.350 -0.000 0.000 0.208 188 E C 1.539 178.068 176.600 -0.118 0.000 0.820 188 E CA 0.149 56.541 56.400 -0.012 0.000 1.143 188 E CB 0.448 30.204 29.700 0.094 0.000 1.150 188 E HN 0.290 nan 8.360 nan 0.000 0.540 189 L N 0.913 121.995 121.223 -0.234 0.000 2.313 189 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 189 L C 2.384 179.178 176.870 -0.127 0.000 1.119 189 L CA 0.627 55.311 54.840 -0.260 0.000 0.809 189 L CB -0.295 41.589 42.059 -0.291 0.000 0.933 189 L HN 0.035 nan 8.230 nan 0.000 0.449 190 A N 0.520 123.281 122.820 -0.098 0.000 1.877 190 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 190 A C 1.904 179.466 177.584 -0.036 0.000 1.186 190 A CA 1.340 53.340 52.037 -0.062 0.000 0.620 190 A CB -0.308 18.660 19.000 -0.054 0.000 0.822 190 A HN 0.287 nan 8.150 nan 0.000 0.443 191 K N 0.173 120.560 120.400 -0.022 0.000 2.743 191 K HA 0.048 4.368 4.320 -0.000 0.000 0.219 191 K C -0.059 176.549 176.600 0.013 0.000 1.003 191 K CA 0.182 56.471 56.287 0.003 0.000 1.156 191 K CB -0.029 32.484 32.500 0.022 0.000 0.932 191 K HN 0.475 nan 8.250 nan 0.000 0.490 192 Q N 0.000 119.797 119.800 -0.004 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 192 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481