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 2qg6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHSV VXXXXXXXXX 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 0.000 176.660 176.600 0.099 0.000 0.988 2 K CA 0.000 56.317 56.287 0.050 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 T N -1.442 113.194 114.554 0.136 0.000 2.942 3 T HA 0.714 5.065 4.350 0.003 0.000 0.289 3 T C -1.087 173.782 174.700 0.281 0.000 1.044 3 T CA -0.639 61.614 62.100 0.255 0.000 1.023 3 T CB 1.941 71.010 68.868 0.335 0.000 1.123 3 T HN 0.051 nan 8.240 nan 0.000 0.512 4 F N 1.048 121.107 119.950 0.182 0.000 2.539 4 F HA 0.661 5.190 4.527 0.003 0.000 0.328 4 F C -1.356 174.493 175.800 0.081 0.000 1.148 4 F CA -1.357 56.710 58.000 0.111 0.000 0.940 4 F CB 1.108 40.169 39.000 0.100 0.000 1.194 4 F HN 0.566 nan 8.300 nan 0.000 0.438 5 I N 7.417 127.872 120.570 -0.191 0.000 2.378 5 I HA 0.421 4.593 4.170 0.003 0.000 0.291 5 I C -0.634 175.499 176.117 0.027 0.000 0.992 5 I CA -0.658 60.592 61.300 -0.083 0.000 1.154 5 I CB 1.692 39.598 38.000 -0.158 0.000 1.315 5 I HN 0.428 nan 8.210 nan 0.000 0.448 6 I N 4.867 125.577 120.570 0.233 0.000 2.412 6 I HA 0.505 4.677 4.170 0.003 0.000 0.296 6 I C 0.510 176.875 176.117 0.414 0.000 0.987 6 I CA -0.398 61.114 61.300 0.354 0.000 1.180 6 I CB 1.914 40.163 38.000 0.416 0.000 1.340 6 I HN 0.608 nan 8.210 nan 0.000 0.455 7 G N 6.785 115.780 108.800 0.324 0.000 2.416 7 G HA2 0.743 4.704 3.960 0.003 0.000 0.324 7 G HA3 0.743 4.704 3.960 0.003 0.000 0.324 7 G C -0.804 174.217 174.900 0.201 0.000 1.194 7 G CA -0.376 44.753 45.100 0.048 0.000 0.922 7 G HN 0.497 nan 8.290 nan 0.000 0.467 8 I N 2.305 122.938 120.570 0.105 0.000 2.420 8 I HA 0.312 4.483 4.170 0.003 0.000 0.282 8 I C 0.222 176.258 176.117 -0.136 0.000 1.019 8 I CA -0.316 61.045 61.300 0.102 0.000 1.130 8 I CB 1.669 39.738 38.000 0.115 0.000 1.262 8 I HN 0.487 nan 8.210 nan 0.000 0.454 9 S N 3.847 119.360 115.700 -0.312 0.000 2.795 9 S HA 1.018 5.489 4.470 0.003 0.000 0.308 9 S C -0.218 173.967 174.600 -0.691 0.000 1.098 9 S CA 0.029 57.909 58.200 -0.533 0.000 0.934 9 S CB 2.025 64.648 63.200 -0.961 0.000 1.300 9 S HN 0.921 nan 8.310 nan 0.000 0.566 10 G N -0.475 107.707 108.800 -1.029 0.000 2.369 10 G HA2 0.244 4.205 3.960 0.003 0.000 0.307 10 G HA3 0.244 4.205 3.960 0.003 0.000 0.307 10 G C -0.931 173.748 174.900 -0.369 0.000 1.327 10 G CA -0.199 44.100 45.100 -1.335 0.000 0.963 10 G HN 1.064 nan 8.290 nan 0.000 0.590 11 V N 0.033 119.843 119.914 -0.174 0.000 3.096 11 V HA 0.554 4.676 4.120 0.003 0.000 0.306 11 V C 1.623 177.691 176.094 -0.043 0.000 1.088 11 V CA 1.011 63.190 62.300 -0.202 0.000 1.129 11 V CB 1.439 32.936 31.823 -0.544 0.000 1.014 11 V HN 1.685 nan 8.190 nan 0.000 0.486 12 T N 4.478 119.039 114.554 0.013 0.000 2.937 12 T HA -0.019 4.333 4.350 0.003 0.000 0.316 12 T C 0.852 175.597 174.700 0.076 0.000 1.079 12 T CA 1.201 63.337 62.100 0.059 0.000 1.131 12 T CB -0.683 68.216 68.868 0.051 0.000 1.000 12 T HN 1.167 nan 8.240 nan 0.000 0.549 13 N N 1.611 120.361 118.700 0.084 0.000 2.705 13 N HA -0.214 4.527 4.740 0.003 0.000 0.255 13 N C 0.178 175.711 175.510 0.039 0.000 1.008 13 N CA 0.474 53.566 53.050 0.071 0.000 0.742 13 N CB -0.987 37.564 38.487 0.107 0.000 0.906 13 N HN 0.743 nan 8.380 nan 0.000 0.541 14 S N -0.921 114.793 115.700 0.024 0.000 2.730 14 S HA 0.436 4.907 4.470 0.003 0.000 0.244 14 S C 1.130 175.738 174.600 0.014 0.000 1.022 14 S CA 0.487 58.697 58.200 0.017 0.000 1.014 14 S CB 1.044 64.248 63.200 0.005 0.000 0.963 14 S HN 0.868 nan 8.310 nan 0.000 0.540 15 G N 1.980 110.787 108.800 0.011 0.000 2.132 15 G HA2 -0.273 3.689 3.960 0.003 0.000 0.228 15 G HA3 -0.273 3.689 3.960 0.003 0.000 0.228 15 G C 0.673 175.583 174.900 0.016 0.000 1.000 15 G CA 0.395 45.503 45.100 0.013 0.000 0.693 15 G HN 0.509 nan 8.290 nan 0.000 0.515 16 K N -0.509 119.898 120.400 0.012 0.000 2.026 16 K HA -0.053 4.268 4.320 0.003 0.000 0.208 16 K C 2.591 179.210 176.600 0.031 0.000 1.048 16 K CA 1.822 58.118 56.287 0.014 0.000 0.929 16 K CB -0.294 32.207 32.500 0.002 0.000 0.713 16 K HN 0.360 nan 8.250 nan 0.000 0.439 17 T N 0.724 115.296 114.554 0.031 0.000 2.777 17 T HA -0.108 4.243 4.350 0.003 0.000 0.266 17 T C 1.987 176.706 174.700 0.031 0.000 1.040 17 T CA 1.660 63.781 62.100 0.035 0.000 1.141 17 T CB -0.348 68.537 68.868 0.027 0.000 0.868 17 T HN 0.239 nan 8.240 nan 0.000 0.444 18 T N 2.357 116.924 114.554 0.022 0.000 2.746 18 T HA -0.027 4.325 4.350 0.003 0.000 0.267 18 T C 1.890 176.612 174.700 0.038 0.000 1.039 18 T CA 0.807 62.918 62.100 0.018 0.000 1.142 18 T CB -0.430 68.444 68.868 0.009 0.000 0.866 18 T HN 0.125 nan 8.240 nan 0.000 0.444 19 L N 1.494 122.748 121.223 0.050 0.000 2.046 19 L HA 0.090 4.432 4.340 0.003 0.000 0.208 19 L C 2.586 179.515 176.870 0.098 0.000 1.077 19 L CA 1.928 56.815 54.840 0.079 0.000 0.747 19 L CB -1.090 41.000 42.059 0.051 0.000 0.896 19 L HN 0.207 nan 8.230 nan 0.000 0.432 20 A N -0.586 122.282 122.820 0.079 0.000 1.908 20 A HA -0.192 4.130 4.320 0.003 0.000 0.218 20 A C 2.245 179.885 177.584 0.093 0.000 1.181 20 A CA 1.771 53.863 52.037 0.093 0.000 0.627 20 A CB -0.516 18.532 19.000 0.080 0.000 0.818 20 A HN 0.405 nan 8.150 nan 0.000 0.445 21 K N 0.165 120.603 120.400 0.064 0.000 2.097 21 K HA -0.071 4.250 4.320 0.003 0.000 0.205 21 K C 1.605 178.227 176.600 0.036 0.000 1.050 21 K CA 1.195 57.507 56.287 0.042 0.000 0.938 21 K CB -0.570 31.940 32.500 0.016 0.000 0.718 21 K HN 0.466 nan 8.250 nan 0.000 0.442 22 N N 1.141 119.864 118.700 0.037 0.000 2.188 22 N HA -0.070 4.672 4.740 0.003 0.000 0.184 22 N C 2.011 177.605 175.510 0.141 0.000 1.018 22 N CA 0.745 53.777 53.050 -0.030 0.000 0.858 22 N CB -0.231 38.183 38.487 -0.122 0.000 0.989 22 N HN 0.129 nan 8.380 nan 0.000 0.426 23 L N 1.091 122.494 121.223 0.301 0.000 2.017 23 L HA -0.171 4.171 4.340 0.003 0.000 0.208 23 L C 2.640 179.701 176.870 0.319 0.000 1.073 23 L CA 1.133 56.236 54.840 0.439 0.000 0.745 23 L CB -0.466 41.776 42.059 0.305 0.000 0.894 23 L HN 0.239 nan 8.230 nan 0.000 0.432 24 Q N 0.659 120.571 119.800 0.187 0.000 2.096 24 Q HA -0.250 4.092 4.340 0.003 0.000 0.204 24 Q C 2.034 178.078 176.000 0.073 0.000 0.982 24 Q CA 1.657 57.537 55.803 0.128 0.000 0.850 24 Q CB 0.068 28.858 28.738 0.086 0.000 0.901 24 Q HN 0.405 nan 8.270 nan 0.000 0.422 25 K N -0.810 119.588 120.400 -0.003 0.000 2.360 25 K HA -0.139 4.183 4.320 0.003 0.000 0.201 25 K C 0.637 177.010 176.600 -0.378 0.000 1.046 25 K CA 1.038 57.203 56.287 -0.202 0.000 0.945 25 K CB 0.052 32.356 32.500 -0.326 0.000 0.750 25 K HN 0.437 nan 8.250 nan 0.000 0.464 26 H N -0.915 118.178 119.070 0.039 0.000 2.674 26 H HA 0.287 4.844 4.556 0.002 0.000 0.274 26 H C -0.650 174.802 175.328 0.207 0.000 1.121 26 H CA -0.148 55.947 56.048 0.079 0.000 1.132 26 H CB 0.472 30.257 29.762 0.038 0.000 1.606 26 H HN -0.111 nan 8.280 nan 0.000 0.558 27 L N 2.502 123.873 121.223 0.247 0.000 2.385 27 L HA 0.437 4.779 4.340 0.003 0.000 0.273 27 L C -2.370 174.585 176.870 0.143 0.000 0.990 27 L CA -2.174 52.800 54.840 0.222 0.000 0.821 27 L CB 2.471 44.663 42.059 0.221 0.000 1.279 27 L HN -0.013 nan 8.230 nan 0.000 0.412 28 P HA 0.102 nan 4.420 nan 0.000 0.277 28 P C -0.310 177.061 177.300 0.119 0.000 1.240 28 P CA -0.269 62.891 63.100 0.100 0.000 0.798 28 P CB 0.828 32.579 31.700 0.084 0.000 0.979 29 N N -0.600 118.169 118.700 0.116 0.000 2.714 29 N HA -0.181 4.561 4.740 0.003 0.000 0.252 29 N C -1.140 174.498 175.510 0.214 0.000 1.014 29 N CA 0.373 53.512 53.050 0.148 0.000 0.735 29 N CB -1.673 36.894 38.487 0.133 0.000 0.924 29 N HN 0.548 nan 8.380 nan 0.000 0.540 30 C N 0.696 120.110 119.300 0.190 0.000 2.379 30 C HA 0.813 5.274 4.460 0.003 0.000 0.323 30 C C 0.320 175.418 174.990 0.180 0.000 1.262 30 C CA -0.263 58.873 59.018 0.196 0.000 1.581 30 C CB 0.863 28.696 27.740 0.154 0.000 2.221 30 C HN 0.499 nan 8.230 nan 0.000 0.497 31 S N 2.746 118.543 115.700 0.161 0.000 2.607 31 S HA 0.823 5.295 4.470 0.003 0.000 0.303 31 S C -1.083 173.508 174.600 -0.014 0.000 1.086 31 S CA -0.548 57.717 58.200 0.108 0.000 0.995 31 S CB 1.872 65.203 63.200 0.218 0.000 1.084 31 S HN 0.716 nan 8.310 nan 0.000 0.507 32 V N 2.314 122.241 119.914 0.022 0.000 2.588 32 V HA 0.525 4.647 4.120 0.003 0.000 0.304 32 V C -0.893 175.229 176.094 0.047 0.000 1.042 32 V CA -0.490 61.823 62.300 0.022 0.000 0.877 32 V CB 1.553 33.408 31.823 0.054 0.000 0.996 32 V HN 0.760 nan 8.190 nan 0.000 0.425 33 I N 3.022 123.623 120.570 0.050 0.000 2.406 33 I HA 0.438 4.609 4.170 0.003 0.000 0.290 33 I C -0.031 176.182 176.117 0.160 0.000 0.999 33 I CA -0.127 61.250 61.300 0.128 0.000 1.124 33 I CB 2.128 40.194 38.000 0.110 0.000 1.289 33 I HN 0.524 nan 8.210 nan 0.000 0.441 34 S N 4.973 120.795 115.700 0.204 0.000 2.429 34 S HA 0.161 4.632 4.470 0.003 0.000 0.302 34 S C 0.721 175.494 174.600 0.289 0.000 1.115 34 S CA -0.524 57.787 58.200 0.186 0.000 1.095 34 S CB 1.698 64.969 63.200 0.119 0.000 0.987 34 S HN 0.693 nan 8.310 nan 0.000 0.474 35 Q N 2.204 122.148 119.800 0.239 0.000 2.181 35 Q HA -0.197 4.145 4.340 0.003 0.000 0.205 35 Q C 0.440 176.574 176.000 0.223 0.000 0.980 35 Q CA 1.539 57.494 55.803 0.253 0.000 0.862 35 Q CB 0.015 28.816 28.738 0.105 0.000 0.905 35 Q HN 0.622 nan 8.270 nan 0.000 0.429 36 D N 0.718 121.236 120.400 0.196 0.000 2.309 36 D HA -0.130 4.511 4.640 0.003 0.000 0.212 36 D C 0.699 177.122 176.300 0.204 0.000 0.968 36 D CA 0.819 54.982 54.000 0.272 0.000 0.882 36 D CB -0.129 40.832 40.800 0.267 0.000 0.918 36 D HN 0.326 nan 8.370 nan 0.000 0.503 37 D N -0.841 119.563 120.400 0.006 0.000 2.363 37 D HA -0.031 4.611 4.640 0.003 0.000 0.226 37 D C 0.543 176.471 176.300 -0.619 0.000 1.020 37 D CA 0.219 54.032 54.000 -0.313 0.000 0.892 37 D CB -0.017 40.473 40.800 -0.518 0.000 0.900 37 D HN 0.293 nan 8.370 nan 0.000 0.531 38 F N -0.727 119.250 119.950 0.044 0.000 2.698 38 F HA 0.260 4.788 4.527 0.002 0.000 0.304 38 F C 0.423 176.232 175.800 0.014 0.000 1.108 38 F CA -0.690 57.314 58.000 0.007 0.000 1.263 38 F CB -0.098 38.867 39.000 -0.060 0.000 1.013 38 F HN -0.257 nan 8.300 nan 0.000 0.532 39 F N 1.681 121.736 119.950 0.176 0.000 2.471 39 F HA 0.211 4.739 4.527 0.002 0.000 0.353 39 F C 1.098 176.992 175.800 0.157 0.000 1.113 39 F CA -0.273 57.847 58.000 0.199 0.000 1.262 39 F CB 0.591 39.722 39.000 0.218 0.000 1.146 39 F HN -0.169 nan 8.300 nan 0.000 0.578 40 K N 4.441 125.074 120.400 0.388 0.000 2.138 40 K HA 0.229 4.551 4.320 0.003 0.000 0.251 40 K C -2.256 174.477 176.600 0.221 0.000 1.015 40 K CA -1.541 54.882 56.287 0.227 0.000 0.917 40 K CB 0.032 32.621 32.500 0.148 0.000 1.021 40 K HN 0.313 nan 8.250 nan 0.000 0.485 41 P HA -0.054 nan 4.420 nan 0.000 0.272 41 P C 0.121 177.484 177.300 0.104 0.000 1.223 41 P CA 0.130 63.302 63.100 0.120 0.000 0.784 41 P CB 0.810 32.557 31.700 0.078 0.000 0.923 42 E N 1.481 121.757 120.200 0.127 0.000 2.147 42 E HA -0.227 4.125 4.350 0.003 0.000 0.199 42 E C 1.692 178.306 176.600 0.024 0.000 1.005 42 E CA 2.060 58.526 56.400 0.110 0.000 0.810 42 E CB -0.163 29.612 29.700 0.124 0.000 0.736 42 E HN 0.541 nan 8.360 nan 0.000 0.460 43 S N -0.134 115.584 115.700 0.029 0.000 2.442 43 S HA -0.149 4.322 4.470 0.003 0.000 0.236 43 S C 1.467 176.068 174.600 0.002 0.000 1.007 43 S CA 1.169 59.377 58.200 0.013 0.000 0.965 43 S CB -0.109 63.102 63.200 0.019 0.000 0.773 43 S HN 0.314 nan 8.310 nan 0.000 0.504 44 E N 0.104 120.305 120.200 0.002 0.000 2.474 44 E HA 0.234 4.585 4.350 0.003 0.000 0.195 44 E C -0.316 176.260 176.600 -0.040 0.000 1.039 44 E CA -0.258 56.140 56.400 -0.003 0.000 0.881 44 E CB 0.257 29.971 29.700 0.024 0.000 0.970 44 E HN 0.458 nan 8.360 nan 0.000 0.486 45 I N 2.287 122.796 120.570 -0.102 0.000 2.474 45 I HA 0.105 4.277 4.170 0.003 0.000 0.287 45 I C 0.732 176.775 176.117 -0.124 0.000 1.048 45 I CA 0.035 61.213 61.300 -0.203 0.000 1.383 45 I CB 0.704 38.401 38.000 -0.505 0.000 1.412 45 I HN -0.026 nan 8.210 nan 0.000 0.531 46 E N 3.380 123.524 120.200 -0.094 0.000 2.280 46 E HA 0.460 4.811 4.350 0.003 0.000 0.261 46 E C -0.213 176.365 176.600 -0.037 0.000 1.088 46 E CA -0.565 55.809 56.400 -0.043 0.000 0.915 46 E CB 1.229 30.922 29.700 -0.011 0.000 1.141 46 E HN 0.668 nan 8.360 nan 0.000 0.433 47 T N -1.406 113.144 114.554 -0.007 0.000 2.887 47 T HA 0.352 4.703 4.350 0.003 0.000 0.288 47 T C -0.494 174.230 174.700 0.039 0.000 1.021 47 T CA -1.178 60.931 62.100 0.015 0.000 1.000 47 T CB 1.388 70.259 68.868 0.005 0.000 1.034 47 T HN 0.444 nan 8.240 nan 0.000 0.467 48 D N 0.721 121.168 120.400 0.079 0.000 2.478 48 D HA 0.210 4.851 4.640 0.003 0.000 0.274 48 D C 1.296 177.635 176.300 0.066 0.000 1.234 48 D CA -0.955 53.104 54.000 0.098 0.000 1.069 48 D CB 0.632 41.537 40.800 0.175 0.000 1.113 48 D HN 0.627 nan 8.370 nan 0.000 0.571 49 K N -0.999 119.443 120.400 0.070 0.000 2.211 49 K HA -0.128 4.194 4.320 0.003 0.000 0.204 49 K C 0.547 177.155 176.600 0.014 0.000 1.047 49 K CA 0.996 57.308 56.287 0.041 0.000 0.935 49 K CB -0.100 32.430 32.500 0.051 0.000 0.728 49 K HN 0.301 nan 8.250 nan 0.000 0.452 50 N N -0.470 118.240 118.700 0.017 0.000 2.270 50 N HA 0.042 4.784 4.740 0.003 0.000 0.198 50 N C 0.555 175.892 175.510 -0.290 0.000 1.117 50 N CA 0.878 53.866 53.050 -0.103 0.000 0.845 50 N CB 1.260 39.717 38.487 -0.049 0.000 0.980 50 N HN 0.438 nan 8.380 nan 0.000 0.486 51 G N 0.765 109.469 108.800 -0.160 0.000 2.176 51 G HA2 -0.269 3.692 3.960 0.003 0.000 0.253 51 G HA3 -0.269 3.692 3.960 0.003 0.000 0.253 51 G C -0.044 174.774 174.900 -0.136 0.000 0.979 51 G CA -0.402 44.597 45.100 -0.168 0.000 0.641 51 G HN 0.311 nan 8.290 nan 0.000 0.530 52 F N 0.831 120.817 119.950 0.059 0.000 2.456 52 F HA 0.504 5.033 4.527 0.003 0.000 0.358 52 F C 1.434 177.235 175.800 0.001 0.000 1.095 52 F CA -0.892 57.164 58.000 0.092 0.000 1.216 52 F CB 0.690 39.773 39.000 0.139 0.000 1.125 52 F HN -0.076 nan 8.300 nan 0.000 0.549 53 L N 4.450 125.821 121.223 0.247 0.000 2.455 53 L HA 0.029 4.371 4.340 0.003 0.000 0.272 53 L C 0.287 177.105 176.870 -0.088 0.000 1.174 53 L CA -0.357 54.525 54.840 0.070 0.000 0.869 53 L CB 0.324 42.461 42.059 0.129 0.000 1.130 53 L HN 0.503 nan 8.230 nan 0.000 0.474 54 Q N 4.315 124.025 119.800 -0.149 0.000 2.844 54 Q HA 0.043 4.384 4.340 0.003 0.000 0.235 54 Q C -0.102 175.936 176.000 0.063 0.000 1.336 54 Q CA 0.244 55.992 55.803 -0.092 0.000 1.026 54 Q CB 0.069 28.829 28.738 0.037 0.000 1.513 54 Q HN 0.596 nan 8.270 nan 0.000 0.577 55 Y N -0.164 120.303 120.300 0.279 0.000 2.509 55 Y HA -0.002 4.549 4.550 0.003 0.000 0.270 55 Y C 0.509 176.761 175.900 0.587 0.000 1.103 55 Y CA 0.234 58.561 58.100 0.378 0.000 1.278 55 Y CB 0.928 39.489 38.460 0.167 0.000 1.087 55 Y HN 0.346 nan 8.280 nan 0.000 0.542 56 D N 0.507 121.380 120.400 0.789 0.000 2.881 56 D HA 0.153 4.795 4.640 0.003 0.000 0.240 56 D C -0.685 175.767 176.300 0.252 0.000 1.249 56 D CA 0.258 54.593 54.000 0.559 0.000 0.839 56 D CB -0.012 40.908 40.800 0.199 0.000 1.042 56 D HN 0.008 nan 8.370 nan 0.000 0.475 57 V N -3.394 116.672 119.914 0.254 0.000 3.114 57 V HA 0.340 4.461 4.120 0.003 0.000 0.308 57 V C 1.094 177.215 176.094 0.044 0.000 1.168 57 V CA -1.035 61.313 62.300 0.080 0.000 1.015 57 V CB 1.694 33.585 31.823 0.114 0.000 1.050 57 V HN -0.063 nan 8.190 nan 0.000 0.433 58 L N -0.229 120.977 121.223 -0.028 0.000 2.187 58 L HA -0.095 4.247 4.340 0.003 0.000 0.213 58 L C 2.337 179.214 176.870 0.011 0.000 1.100 58 L CA 1.556 56.370 54.840 -0.043 0.000 0.765 58 L CB -0.295 41.763 42.059 -0.001 0.000 0.904 58 L HN 0.862 nan 8.230 nan 0.000 0.437 59 E N 0.068 120.298 120.200 0.050 0.000 2.333 59 E HA -0.136 4.215 4.350 0.003 0.000 0.198 59 E C 1.978 178.620 176.600 0.070 0.000 1.007 59 E CA 0.932 57.366 56.400 0.057 0.000 0.845 59 E CB -0.149 29.585 29.700 0.056 0.000 0.766 59 E HN 0.432 nan 8.360 nan 0.000 0.507 60 A N -0.198 122.692 122.820 0.116 0.000 2.218 60 A HA 0.187 4.508 4.320 0.003 0.000 0.209 60 A C 0.416 178.130 177.584 0.217 0.000 1.168 60 A CA 0.180 52.330 52.037 0.188 0.000 0.804 60 A CB 0.050 19.265 19.000 0.359 0.000 0.834 60 A HN 0.111 nan 8.150 nan 0.000 0.482 61 L N -0.161 121.102 121.223 0.067 0.000 2.342 61 L HA 0.399 4.740 4.340 0.003 0.000 0.271 61 L C 0.146 177.019 176.870 0.005 0.000 1.008 61 L CA -0.846 53.982 54.840 -0.020 0.000 0.818 61 L CB 1.433 43.375 42.059 -0.195 0.000 1.296 61 L HN 0.156 nan 8.230 nan 0.000 0.427 69 A N 1.989 124.833 122.820 0.040 0.000 1.933 69 A HA 0.155 4.476 4.320 0.003 0.000 0.218 69 A C 1.820 179.477 177.584 0.123 0.000 1.175 69 A CA 1.606 53.714 52.037 0.119 0.000 0.628 69 A CB -0.810 18.309 19.000 0.197 0.000 0.814 69 A HN 0.616 nan 8.150 nan 0.000 0.444 70 I N -0.468 120.130 120.570 0.047 0.000 2.252 70 I HA -0.205 3.966 4.170 0.003 0.000 0.245 70 I C 2.645 178.858 176.117 0.160 0.000 1.102 70 I CA 1.380 62.734 61.300 0.090 0.000 1.385 70 I CB -0.266 37.723 38.000 -0.018 0.000 1.064 70 I HN 0.208 nan 8.210 nan 0.000 0.414 71 S N -0.153 115.598 115.700 0.085 0.000 2.382 71 S HA -0.190 4.282 4.470 0.003 0.000 0.228 71 S C 2.161 176.811 174.600 0.084 0.000 1.027 71 S CA 1.276 59.519 58.200 0.071 0.000 0.991 71 S CB -0.402 62.818 63.200 0.033 0.000 0.823 71 S HN 0.491 nan 8.310 nan 0.000 0.469 72 C N 0.021 119.385 119.300 0.107 0.000 2.425 72 C HA -0.017 4.445 4.460 0.003 0.000 0.277 72 C C 1.564 176.622 174.990 0.113 0.000 1.280 72 C CA -0.634 58.444 59.018 0.101 0.000 1.744 72 C CB -1.056 26.755 27.740 0.118 0.000 1.989 72 C HN 0.762 nan 8.230 nan 0.000 0.491 76 S N 0.245 115.819 115.700 -0.209 0.000 2.368 76 S HA -0.042 4.429 4.470 0.003 0.000 0.225 76 S C 2.030 176.423 174.600 -0.345 0.000 1.030 76 S CA 2.041 60.134 58.200 -0.177 0.000 0.999 76 S CB -0.486 62.617 63.200 -0.161 0.000 0.844 76 S HN 0.505 nan 8.310 nan 0.000 0.459 77 A N 1.790 124.205 122.820 -0.675 0.000 1.940 77 A HA -0.123 4.198 4.320 0.003 0.000 0.219 77 A C 2.192 179.521 177.584 -0.426 0.000 1.176 77 A CA 1.573 53.197 52.037 -0.687 0.000 0.631 77 A CB -0.660 17.619 19.000 -1.201 0.000 0.814 77 A HN 0.676 nan 8.150 nan 0.000 0.446 78 R N -1.198 119.011 120.500 -0.485 0.000 2.152 78 R HA -0.102 4.240 4.340 0.003 0.000 0.232 78 R C 1.095 177.099 176.300 -0.493 0.000 1.117 78 R CA 1.379 57.178 56.100 -0.500 0.000 0.981 78 R CB -0.292 29.617 30.300 -0.652 0.000 0.870 78 R HN 0.682 nan 8.270 nan 0.000 0.451 79 H N -1.098 117.903 119.070 -0.115 0.000 2.652 79 H HA 0.155 4.713 4.556 0.002 0.000 0.274 79 H C 1.674 176.963 175.328 -0.064 0.000 1.021 79 H CA 0.576 56.579 56.048 -0.075 0.000 1.187 79 H CB 0.585 30.308 29.762 -0.066 0.000 1.505 79 H HN 0.186 nan 8.280 nan 0.000 0.530 80 S N 0.135 115.822 115.700 -0.022 0.000 2.522 80 S HA 0.051 4.523 4.470 0.003 0.000 0.227 80 S C 0.847 175.451 174.600 0.007 0.000 0.986 80 S CA -0.100 58.095 58.200 -0.009 0.000 0.929 80 S CB -0.211 62.964 63.200 -0.041 0.000 0.769 80 S HN -0.033 nan 8.310 nan 0.000 0.529 81 V N 1.609 121.523 119.914 0.000 0.000 2.531 81 V HA 0.596 4.718 4.120 0.003 0.000 0.301 81 V C 0.025 176.128 176.094 0.015 0.000 1.034 81 V CA -0.854 61.452 62.300 0.010 0.000 0.865 81 V CB 1.552 33.377 31.823 0.004 0.000 0.995 81 V HN 0.247 nan 8.190 nan 0.000 0.424 93 P HA 0.402 nan 4.420 nan 0.000 0.271 93 P C -1.076 176.528 177.300 0.506 0.000 1.220 93 P CA 0.226 63.511 63.100 0.309 0.000 0.768 93 P CB 0.460 32.253 31.700 0.154 0.000 0.848 94 I N 3.558 124.420 120.570 0.488 0.000 2.433 94 I HA 0.411 4.583 4.170 0.003 0.000 0.292 94 I C -0.500 175.674 176.117 0.095 0.000 1.001 94 I CA -1.008 60.495 61.300 0.338 0.000 1.119 94 I CB 1.824 39.968 38.000 0.240 0.000 1.289 94 I HN 0.153 nan 8.210 nan 0.000 0.438 95 L N 7.940 128.983 121.223 -0.300 0.000 2.362 95 L HA 0.635 4.977 4.340 0.003 0.000 0.275 95 L C -1.158 175.570 176.870 -0.237 0.000 0.998 95 L CA -0.124 54.283 54.840 -0.722 0.000 0.820 95 L CB 1.525 42.553 42.059 -1.718 0.000 1.270 95 L HN 0.412 nan 8.230 nan 0.000 0.415 96 I N 6.289 126.788 120.570 -0.119 0.000 2.362 96 I HA 0.415 4.587 4.170 0.003 0.000 0.289 96 I C -0.624 175.524 176.117 0.052 0.000 0.994 96 I CA -0.406 60.925 61.300 0.052 0.000 1.158 96 I CB 1.530 39.589 38.000 0.098 0.000 1.315 96 I HN 0.501 nan 8.210 nan 0.000 0.451 97 I N 6.443 127.109 120.570 0.159 0.000 2.362 97 I HA 0.275 4.447 4.170 0.003 0.000 0.289 97 I C -0.469 175.745 176.117 0.162 0.000 0.994 97 I CA -0.531 60.878 61.300 0.182 0.000 1.158 97 I CB 1.532 39.731 38.000 0.332 0.000 1.315 97 I HN 0.589 nan 8.210 nan 0.000 0.451 98 E N 5.301 125.567 120.200 0.110 0.000 2.248 98 E HA 0.905 5.257 4.350 0.003 0.000 0.267 98 E C -0.589 176.048 176.600 0.061 0.000 0.877 98 E CA -0.822 55.616 56.400 0.064 0.000 0.759 98 E CB 2.272 32.012 29.700 0.067 0.000 1.182 98 E HN 0.722 nan 8.360 nan 0.000 0.418 99 G N 1.292 110.099 108.800 0.011 0.000 2.411 99 G HA2 0.250 4.212 3.960 0.003 0.000 0.295 99 G HA3 0.250 4.212 3.960 0.003 0.000 0.295 99 G C -0.435 174.495 174.900 0.050 0.000 1.542 99 G CA -0.552 44.598 45.100 0.082 0.000 0.814 99 G HN 0.746 nan 8.290 nan 0.000 0.557 100 F N -0.462 119.422 119.950 -0.109 0.000 2.604 100 F HA 0.499 5.028 4.527 0.002 0.000 0.298 100 F C 0.669 176.317 175.800 -0.252 0.000 1.131 100 F CA 0.235 58.160 58.000 -0.125 0.000 1.457 100 F CB 0.282 39.258 39.000 -0.039 0.000 1.095 100 F HN 0.198 nan 8.300 nan 0.000 0.574 101 L N 1.582 122.305 121.223 -0.833 0.000 2.574 101 L HA 0.388 4.730 4.340 0.003 0.000 0.258 101 L C -0.152 176.448 176.870 -0.451 0.000 1.520 101 L CA -0.038 54.162 54.840 -1.066 0.000 0.775 101 L CB 0.921 42.133 42.059 -1.412 0.000 1.028 101 L HN 0.220 nan 8.230 nan 0.000 0.516 102 L N -0.487 120.594 121.223 -0.236 0.000 2.425 102 L HA 0.192 4.534 4.340 0.003 0.000 0.215 102 L C 0.912 178.061 176.870 0.465 0.000 1.065 102 L CA 0.317 55.172 54.840 0.024 0.000 0.842 102 L CB -0.083 41.873 42.059 -0.172 0.000 1.033 102 L HN 0.262 nan 8.230 nan 0.000 0.474 103 F N 1.053 121.281 119.950 0.463 0.000 2.804 103 F HA 0.056 4.585 4.527 0.002 0.000 0.303 103 F C 1.515 177.595 175.800 0.466 0.000 1.154 103 F CA -0.259 58.043 58.000 0.504 0.000 1.401 103 F CB -0.870 38.248 39.000 0.197 0.000 1.106 103 F HN 0.307 nan 8.300 nan 0.000 0.568 104 N N -1.430 117.648 118.700 0.631 0.000 2.177 104 N HA -0.048 4.693 4.740 0.003 0.000 0.218 104 N C -0.461 175.279 175.510 0.384 0.000 1.182 104 N CA -0.202 53.106 53.050 0.430 0.000 0.882 104 N CB -0.544 38.174 38.487 0.385 0.000 1.052 104 N HN 0.166 nan 8.380 nan 0.000 0.519 105 Y N 2.911 123.391 120.300 0.299 0.000 2.594 105 Y HA 0.334 4.885 4.550 0.002 0.000 0.342 105 Y C 1.083 177.105 175.900 0.203 0.000 1.010 105 Y CA -0.985 57.230 58.100 0.193 0.000 1.270 105 Y CB 0.744 39.297 38.460 0.154 0.000 1.125 105 Y HN -0.228 nan 8.280 nan 0.000 0.513 106 K N 4.400 124.730 120.400 -0.116 0.000 2.089 106 K HA -0.147 4.175 4.320 0.003 0.000 0.210 106 K C -0.840 175.609 176.600 -0.251 0.000 1.048 106 K CA 1.578 57.792 56.287 -0.121 0.000 0.926 106 K CB -1.550 30.884 32.500 -0.112 0.000 0.714 106 K HN 0.525 nan 8.250 nan 0.000 0.448 107 P HA -0.094 nan 4.420 nan 0.000 0.219 107 P C 1.029 178.175 177.300 -0.255 0.000 1.146 107 P CA 1.038 63.910 63.100 -0.380 0.000 0.808 107 P CB 0.059 31.466 31.700 -0.487 0.000 0.779 108 L N -0.870 120.239 121.223 -0.190 0.000 2.667 108 L HA 0.067 4.409 4.340 0.003 0.000 0.232 108 L C 1.568 178.157 176.870 -0.468 0.000 1.138 108 L CA 0.071 54.742 54.840 -0.282 0.000 0.921 108 L CB -0.508 41.484 42.059 -0.112 0.000 1.180 108 L HN 0.028 nan 8.230 nan 0.000 0.487 109 D N -0.518 119.704 120.400 -0.297 0.000 2.221 109 D HA -0.218 4.423 4.640 0.003 0.000 0.204 109 D C 1.569 177.442 176.300 -0.712 0.000 0.982 109 D CA 1.859 55.549 54.000 -0.517 0.000 0.857 109 D CB -0.396 40.346 40.800 -0.097 0.000 0.934 109 D HN 0.327 nan 8.370 nan 0.000 0.475 110 T N -2.848 111.398 114.554 -0.514 0.000 3.069 110 T HA 0.252 4.604 4.350 0.003 0.000 0.252 110 T C 1.824 176.226 174.700 -0.497 0.000 1.053 110 T CA -0.436 61.405 62.100 -0.432 0.000 0.964 110 T CB -0.377 68.334 68.868 -0.260 0.000 1.005 110 T HN 0.213 nan 8.240 nan 0.000 0.532 111 I N -0.071 120.052 120.570 -0.745 0.000 2.716 111 I HA 0.234 4.406 4.170 0.003 0.000 0.259 111 I C -0.055 175.656 176.117 -0.677 0.000 1.172 111 I CA -0.311 60.552 61.300 -0.729 0.000 1.478 111 I CB 0.234 37.694 38.000 -0.900 0.000 1.104 111 I HN 0.294 nan 8.210 nan 0.000 0.439 112 W N 2.223 123.273 121.300 -0.416 0.000 2.368 112 W HA 0.121 4.782 4.660 0.002 0.000 0.316 112 W C 1.236 177.510 176.519 -0.408 0.000 1.375 112 W CA -0.672 56.431 57.345 -0.402 0.000 1.261 112 W CB -0.036 29.116 29.460 -0.512 0.000 1.298 112 W HN -0.013 nan 8.180 nan 0.000 0.539 113 N N 1.578 120.132 118.700 -0.242 0.000 2.409 113 N HA 0.029 4.770 4.740 0.003 0.000 0.174 113 N C 0.239 175.578 175.510 -0.285 0.000 1.037 113 N CA 0.590 53.344 53.050 -0.492 0.000 0.898 113 N CB 0.255 37.939 38.487 -1.340 0.000 1.010 113 N HN 0.246 nan 8.380 nan 0.000 0.445 114 R N -0.141 120.277 120.500 -0.137 0.000 2.566 114 R HA 0.350 4.692 4.340 0.003 0.000 0.271 114 R C -1.809 174.389 176.300 -0.170 0.000 1.071 114 R CA -0.361 55.688 56.100 -0.085 0.000 0.915 114 R CB 1.323 31.695 30.300 0.119 0.000 1.228 114 R HN -0.242 nan 8.270 nan 0.000 0.449 115 S N 2.959 118.421 115.700 -0.397 0.000 2.561 115 S HA 0.614 5.085 4.470 0.003 0.000 0.303 115 S C -1.514 172.774 174.600 -0.520 0.000 1.110 115 S CA -0.536 57.427 58.200 -0.395 0.000 1.034 115 S CB 0.818 63.697 63.200 -0.535 0.000 1.010 115 S HN 0.428 nan 8.310 nan 0.000 0.482 116 Y N 1.189 121.577 120.300 0.146 0.000 2.485 116 Y HA 0.686 5.238 4.550 0.003 0.000 0.345 116 Y C -0.717 175.323 175.900 0.234 0.000 0.998 116 Y CA -1.059 57.115 58.100 0.124 0.000 1.059 116 Y CB 1.441 39.961 38.460 0.100 0.000 1.234 116 Y HN 0.664 nan 8.280 nan 0.000 0.461 117 F N 3.383 123.406 119.950 0.122 0.000 2.612 117 F HA 0.519 5.048 4.527 0.003 0.000 0.332 117 F C -1.586 174.306 175.800 0.152 0.000 1.167 117 F CA -0.839 57.212 58.000 0.085 0.000 0.970 117 F CB 0.813 39.741 39.000 -0.120 0.000 1.234 117 F HN 0.348 nan 8.300 nan 0.000 0.453 118 L N 5.318 126.485 121.223 -0.093 0.000 2.319 118 L HA 0.437 4.778 4.340 0.003 0.000 0.280 118 L C 0.280 177.216 176.870 0.110 0.000 1.099 118 L CA -0.186 54.676 54.840 0.037 0.000 0.828 118 L CB 1.158 43.203 42.059 -0.023 0.000 1.150 118 L HN 0.706 nan 8.230 nan 0.000 0.442 119 T N 1.740 116.454 114.554 0.267 0.000 2.887 119 T HA 0.805 5.157 4.350 0.003 0.000 0.288 119 T C -0.513 174.328 174.700 0.234 0.000 1.021 119 T CA -0.692 61.612 62.100 0.340 0.000 1.000 119 T CB 1.845 70.975 68.868 0.437 0.000 1.034 119 T HN 0.356 nan 8.240 nan 0.000 0.467 120 I N 2.407 123.125 120.570 0.246 0.000 2.644 120 I HA 0.376 4.547 4.170 0.003 0.000 0.291 120 I C -2.609 173.679 176.117 0.286 0.000 1.180 120 I CA -2.533 58.885 61.300 0.196 0.000 1.040 120 I CB 2.819 40.893 38.000 0.124 0.000 1.255 120 I HN 0.477 nan 8.210 nan 0.000 0.422 121 P HA 0.024 nan 4.420 nan 0.000 0.270 121 P C 0.329 177.699 177.300 0.116 0.000 1.223 121 P CA -0.053 63.199 63.100 0.253 0.000 0.785 121 P CB 0.581 32.373 31.700 0.154 0.000 0.923 122 Y N 2.154 122.360 120.300 -0.156 0.000 2.030 122 Y HA -0.382 4.169 4.550 0.003 0.000 0.272 122 Y C 1.945 177.587 175.900 -0.430 0.000 1.185 122 Y CA 2.305 59.946 58.100 -0.766 0.000 1.120 122 Y CB -0.707 37.291 38.460 -0.771 0.000 0.955 122 Y HN 0.366 nan 8.280 nan 0.000 0.495 123 E N 0.211 120.202 120.200 -0.348 0.000 2.048 123 E HA -0.268 4.084 4.350 0.003 0.000 0.202 123 E C 2.174 178.539 176.600 -0.392 0.000 1.021 123 E CA 1.861 58.029 56.400 -0.387 0.000 0.825 123 E CB -0.544 29.089 29.700 -0.111 0.000 0.756 123 E HN 0.574 nan 8.360 nan 0.000 0.454 124 E N 0.010 120.074 120.200 -0.226 0.000 2.110 124 E HA -0.146 4.206 4.350 0.003 0.000 0.193 124 E C 2.038 178.509 176.600 -0.215 0.000 0.988 124 E CA 1.052 57.347 56.400 -0.175 0.000 0.804 124 E CB -0.567 29.089 29.700 -0.073 0.000 0.745 124 E HN 0.351 nan 8.360 nan 0.000 0.458 125 C N 0.460 119.632 119.300 -0.213 0.000 2.429 125 C HA -0.056 4.406 4.460 0.003 0.000 0.277 125 C C 2.610 177.330 174.990 -0.451 0.000 1.262 125 C CA 1.518 60.454 59.018 -0.137 0.000 1.733 125 C CB -0.918 26.908 27.740 0.143 0.000 2.010 125 C HN 0.509 nan 8.230 nan 0.000 0.483 126 K N 0.222 120.034 120.400 -0.979 0.000 2.026 126 K HA -0.189 4.133 4.320 0.003 0.000 0.208 126 K C 2.560 178.692 176.600 -0.779 0.000 1.048 126 K CA 1.465 56.787 56.287 -1.608 0.000 0.929 126 K CB -0.468 31.068 32.500 -1.606 0.000 0.713 126 K HN 0.517 nan 8.250 nan 0.000 0.439 127 R N 0.621 120.814 120.500 -0.512 0.000 2.083 127 R HA -0.122 4.220 4.340 0.003 0.000 0.237 127 R C 2.268 178.435 176.300 -0.221 0.000 1.137 127 R CA 1.624 57.542 56.100 -0.304 0.000 0.951 127 R CB -0.046 30.119 30.300 -0.224 0.000 0.851 127 R HN 0.205 nan 8.270 nan 0.000 0.434 128 R N -0.329 120.054 120.500 -0.196 0.000 2.075 128 R HA -0.130 4.212 4.340 0.003 0.000 0.232 128 R C 2.422 178.671 176.300 -0.085 0.000 1.126 128 R CA 1.479 57.510 56.100 -0.114 0.000 0.963 128 R CB -0.337 29.918 30.300 -0.074 0.000 0.858 128 R HN 0.110 nan 8.270 nan 0.000 0.435 129 R N 1.405 121.842 120.500 -0.105 0.000 2.105 129 R HA -0.124 4.218 4.340 0.003 0.000 0.239 129 R C 2.221 178.533 176.300 0.020 0.000 1.135 129 R CA 2.141 58.252 56.100 0.019 0.000 0.967 129 R CB -0.339 29.986 30.300 0.042 0.000 0.861 129 R HN 0.266 nan 8.270 nan 0.000 0.442 130 S N -1.324 114.327 115.700 -0.081 0.000 2.423 130 S HA -0.132 4.340 4.470 0.003 0.000 0.231 130 S C 1.790 176.369 174.600 -0.036 0.000 1.014 130 S CA 1.217 59.388 58.200 -0.049 0.000 0.965 130 S CB -0.667 62.474 63.200 -0.097 0.000 0.785 130 S HN 0.575 nan 8.310 nan 0.000 0.495 131 T N -1.087 113.435 114.554 -0.053 0.000 3.148 131 T HA 0.206 4.558 4.350 0.003 0.000 0.253 131 T C 0.567 175.228 174.700 -0.064 0.000 1.134 131 T CA -0.349 61.717 62.100 -0.056 0.000 1.051 131 T CB -0.255 68.576 68.868 -0.063 0.000 0.959 131 T HN 0.454 nan 8.240 nan 0.000 0.525 132 R N 0.531 120.995 120.500 -0.059 0.000 2.604 132 R HA 0.614 4.956 4.340 0.003 0.000 0.287 132 R C -1.650 174.566 176.300 -0.141 0.000 0.970 132 R CA -0.687 55.330 56.100 -0.139 0.000 0.946 132 R CB 1.652 31.834 30.300 -0.197 0.000 1.127 132 R HN 0.100 nan 8.270 nan 0.000 0.473 133 V N 4.847 124.619 119.914 -0.237 0.000 2.384 133 V HA 0.379 4.500 4.120 0.003 0.000 0.287 133 V C -0.935 174.981 176.094 -0.297 0.000 1.020 133 V CA -0.585 61.616 62.300 -0.166 0.000 0.850 133 V CB 1.008 32.763 31.823 -0.113 0.000 0.987 133 V HN 0.676 nan 8.190 nan 0.000 0.436 134 Y N 2.392 122.621 120.300 -0.117 0.000 2.596 134 Y HA 0.684 5.236 4.550 0.003 0.000 0.326 134 Y C 0.282 176.075 175.900 -0.179 0.000 1.167 134 Y CA -0.847 57.149 58.100 -0.173 0.000 1.246 134 Y CB 1.479 39.797 38.460 -0.237 0.000 1.347 134 Y HN 0.521 nan 8.280 nan 0.000 0.515 135 Q N 3.021 122.801 119.800 -0.034 0.000 2.337 135 Q HA 0.404 4.745 4.340 0.003 0.000 0.264 135 Q C -2.863 173.048 176.000 -0.149 0.000 1.007 135 Q CA -2.096 53.658 55.803 -0.082 0.000 0.727 135 Q CB 0.989 29.688 28.738 -0.065 0.000 1.256 135 Q HN 0.361 nan 8.270 nan 0.000 0.467 136 P HA 0.333 nan 4.420 nan 0.000 0.272 136 P C -2.594 174.628 177.300 -0.130 0.000 1.230 136 P CA -1.245 61.790 63.100 -0.109 0.000 0.788 136 P CB 0.238 31.894 31.700 -0.074 0.000 0.949 137 P HA 0.095 nan 4.420 nan 0.000 0.272 137 P C -0.485 176.743 177.300 -0.119 0.000 1.223 137 P CA 0.084 63.156 63.100 -0.047 0.000 0.784 137 P CB 0.195 31.879 31.700 -0.028 0.000 0.923 138 D N 0.364 120.724 120.400 -0.068 0.000 2.458 138 D HA 0.051 4.692 4.640 0.003 0.000 0.243 138 D C 0.632 176.886 176.300 -0.077 0.000 1.146 138 D CA 0.552 54.470 54.000 -0.137 0.000 0.877 138 D CB 0.183 41.055 40.800 0.121 0.000 1.176 138 D HN 0.283 nan 8.370 nan 0.000 0.461 139 S N 2.375 117.987 115.700 -0.148 0.000 2.614 139 S HA 0.434 4.906 4.470 0.003 0.000 0.265 139 S C -2.462 172.252 174.600 0.190 0.000 1.303 139 S CA -1.276 56.946 58.200 0.038 0.000 1.000 139 S CB 0.779 64.031 63.200 0.086 0.000 0.935 139 S HN 0.097 nan 8.310 nan 0.000 0.551 140 P HA 0.253 nan 4.420 nan 0.000 0.266 140 P C 0.960 178.457 177.300 0.328 0.000 1.195 140 P CA 1.176 64.395 63.100 0.199 0.000 0.768 140 P CB 0.024 31.807 31.700 0.137 0.000 0.838 141 G N 1.534 110.504 108.800 0.283 0.000 2.187 141 G HA2 -0.364 3.598 3.960 0.003 0.000 0.261 141 G HA3 -0.364 3.598 3.960 0.003 0.000 0.261 141 G C 0.810 175.878 174.900 0.281 0.000 1.000 141 G CA 0.422 45.709 45.100 0.310 0.000 0.718 141 G HN 0.527 nan 8.290 nan 0.000 0.519 142 Y N -0.438 119.937 120.300 0.126 0.000 2.293 142 Y HA 0.145 4.696 4.550 0.002 0.000 0.291 142 Y C 2.293 178.147 175.900 -0.077 0.000 1.137 142 Y CA 1.746 59.793 58.100 -0.087 0.000 1.202 142 Y CB -0.420 38.072 38.460 0.053 0.000 0.990 142 Y HN 0.332 nan 8.280 nan 0.000 0.537 143 F N 0.866 120.802 119.950 -0.022 0.000 2.075 143 F HA -0.220 4.309 4.527 0.002 0.000 0.297 143 F C 2.151 177.951 175.800 -0.000 0.000 1.113 143 F CA 2.289 60.264 58.000 -0.042 0.000 1.218 143 F CB -0.361 38.642 39.000 0.006 0.000 0.984 143 F HN 0.002 nan 8.300 nan 0.000 0.472 144 D N -0.583 119.935 120.400 0.196 0.000 2.234 144 D HA -0.041 4.601 4.640 0.003 0.000 0.205 144 D C 2.336 178.628 176.300 -0.012 0.000 0.962 144 D CA 1.278 55.374 54.000 0.161 0.000 0.855 144 D CB -0.659 40.281 40.800 0.234 0.000 0.951 144 D HN 0.450 nan 8.370 nan 0.000 0.500 145 G N -1.144 107.543 108.800 -0.188 0.000 2.551 145 G HA2 -0.176 3.785 3.960 0.003 0.000 0.216 145 G HA3 -0.176 3.785 3.960 0.003 0.000 0.216 145 G C 1.355 175.959 174.900 -0.492 0.000 1.137 145 G CA 0.704 45.579 45.100 -0.374 0.000 0.798 145 G HN 0.317 nan 8.290 nan 0.000 0.536 146 H N -2.081 116.555 119.070 -0.723 0.000 1.855 146 H HA 0.184 4.742 4.556 0.003 0.000 0.178 146 H C 2.247 177.288 175.328 -0.479 0.000 0.923 146 H CA 0.608 56.292 56.048 -0.607 0.000 0.993 146 H CB 0.013 29.259 29.762 -0.861 0.000 1.078 146 H HN -0.075 nan 8.280 nan 0.000 0.349 147 V N 1.036 120.528 119.914 -0.702 0.000 2.231 147 V HA -0.293 3.828 4.120 0.003 0.000 0.248 147 V C 2.320 178.157 176.094 -0.428 0.000 1.054 147 V CA 2.310 64.262 62.300 -0.580 0.000 1.015 147 V CB -0.814 30.669 31.823 -0.568 0.000 0.638 147 V HN 0.580 nan 8.190 nan 0.000 0.444 148 W N 1.252 122.120 121.300 -0.720 0.000 2.381 148 W HA -0.029 4.633 4.660 0.002 0.000 0.301 148 W C -1.123 175.315 176.519 -0.134 0.000 1.205 148 W CA 0.765 57.884 57.345 -0.376 0.000 1.285 148 W CB -1.042 28.252 29.460 -0.277 0.000 1.133 148 W HN 0.297 nan 8.180 nan 0.000 0.521 152 L N 1.660 122.554 121.223 -0.548 0.000 2.083 152 L HA -0.145 4.196 4.340 0.003 0.000 0.209 152 L C 2.380 179.052 176.870 -0.330 0.000 1.083 152 L CA 2.122 56.644 54.840 -0.530 0.000 0.752 152 L CB -0.369 41.460 42.059 -0.383 0.000 0.899 152 L HN 0.228 nan 8.230 nan 0.000 0.433 153 K N -0.366 119.906 120.400 -0.212 0.000 2.057 153 K HA -0.257 4.065 4.320 0.003 0.000 0.207 153 K C 2.353 178.909 176.600 -0.073 0.000 1.049 153 K CA 1.436 57.651 56.287 -0.120 0.000 0.931 153 K CB -0.227 32.227 32.500 -0.076 0.000 0.714 153 K HN 0.124 nan 8.250 nan 0.000 0.440 154 Y N 1.753 121.915 120.300 -0.231 0.000 2.145 154 Y HA -0.140 4.412 4.550 0.002 0.000 0.286 154 Y C 1.965 177.716 175.900 -0.248 0.000 1.145 154 Y CA 1.441 59.426 58.100 -0.191 0.000 1.148 154 Y CB -0.127 38.252 38.460 -0.135 0.000 0.981 154 Y HN 0.006 nan 8.280 nan 0.000 0.507 155 R N 0.467 120.678 120.500 -0.482 0.000 2.120 155 R HA -0.176 4.166 4.340 0.003 0.000 0.234 155 R C 2.278 178.343 176.300 -0.391 0.000 1.123 155 R CA 1.477 57.223 56.100 -0.590 0.000 0.975 155 R CB -0.852 29.048 30.300 -0.665 0.000 0.866 155 R HN 0.578 nan 8.270 nan 0.000 0.446 156 Q N 0.854 120.484 119.800 -0.284 0.000 2.079 156 Q HA -0.085 4.256 4.340 0.003 0.000 0.200 156 Q C 0.140 176.041 176.000 -0.165 0.000 0.974 156 Q CA 1.025 56.708 55.803 -0.199 0.000 0.840 156 Q CB 0.245 28.894 28.738 -0.149 0.000 0.898 156 Q HN 0.399 nan 8.270 nan 0.000 0.430 160 D N 1.036 121.345 120.400 -0.151 0.000 2.463 160 D HA 0.183 4.825 4.640 0.003 0.000 0.224 160 D C 0.206 176.423 176.300 -0.138 0.000 1.174 160 D CA -0.031 53.898 54.000 -0.118 0.000 0.829 160 D CB 0.801 41.556 40.800 -0.077 0.000 0.993 160 D HN 0.286 nan 8.370 nan 0.000 0.497 161 I N 1.867 122.297 120.570 -0.234 0.000 2.872 161 I HA -0.130 4.042 4.170 0.003 0.000 0.291 161 I C 1.480 177.438 176.117 -0.264 0.000 1.216 161 I CA 0.708 61.787 61.300 -0.370 0.000 1.424 161 I CB 0.941 38.536 38.000 -0.675 0.000 1.351 161 I HN -0.074 nan 8.210 nan 0.000 0.592 162 T N 2.885 117.367 114.554 -0.120 0.000 3.145 162 T HA 0.207 4.558 4.350 0.003 0.000 0.255 162 T C -0.537 174.301 174.700 0.230 0.000 1.039 162 T CA -0.563 61.595 62.100 0.095 0.000 0.928 162 T CB -0.437 68.553 68.868 0.204 0.000 1.029 162 T HN 0.698 nan 8.240 nan 0.000 0.554 163 W N -0.205 121.039 121.300 -0.094 0.000 3.042 163 W HA 0.735 5.397 4.660 0.002 0.000 0.342 163 W C -1.311 175.111 176.519 -0.162 0.000 1.240 163 W CA -1.287 55.991 57.345 -0.112 0.000 1.166 163 W CB 0.862 30.262 29.460 -0.099 0.000 1.469 163 W HN -0.194 nan 8.180 nan 0.000 0.579 164 E N 1.297 121.501 120.200 0.007 0.000 2.316 164 E HA 0.354 4.706 4.350 0.003 0.000 0.275 164 E C -0.895 175.558 176.600 -0.245 0.000 1.029 164 E CA -0.386 55.938 56.400 -0.126 0.000 0.871 164 E CB 1.644 31.319 29.700 -0.042 0.000 1.022 164 E HN 0.304 nan 8.360 nan 0.000 0.418 165 V N 3.744 123.446 119.914 -0.353 0.000 2.604 165 V HA 0.206 4.327 4.120 0.003 0.000 0.305 165 V C -0.282 175.586 176.094 -0.376 0.000 1.043 165 V CA -0.887 61.111 62.300 -0.504 0.000 0.888 165 V CB 2.077 33.408 31.823 -0.819 0.000 0.995 165 V HN 0.390 nan 8.190 nan 0.000 0.429 166 V N 5.211 124.936 119.914 -0.314 0.000 2.364 166 V HA 0.367 4.489 4.120 0.003 0.000 0.272 166 V C -0.728 175.348 176.094 -0.030 0.000 1.036 166 V CA -0.561 61.695 62.300 -0.074 0.000 0.880 166 V CB 0.651 32.492 31.823 0.030 0.000 0.991 166 V HN 0.704 nan 8.190 nan 0.000 0.460 167 Y N 5.396 125.775 120.300 0.131 0.000 2.316 167 Y HA 0.583 5.135 4.550 0.003 0.000 0.331 167 Y C 0.290 176.307 175.900 0.195 0.000 1.083 167 Y CA -0.383 57.836 58.100 0.197 0.000 1.206 167 Y CB 0.917 39.447 38.460 0.117 0.000 1.195 167 Y HN 0.428 nan 8.280 nan 0.000 0.497 168 L N 2.599 124.030 121.223 0.347 0.000 2.333 168 L HA 0.394 4.735 4.340 0.003 0.000 0.269 168 L C -0.549 176.449 176.870 0.213 0.000 1.010 168 L CA -1.154 53.828 54.840 0.236 0.000 0.818 168 L CB 1.524 43.692 42.059 0.182 0.000 1.306 168 L HN 0.488 nan 8.230 nan 0.000 0.430 169 D N 1.090 121.582 120.400 0.154 0.000 2.393 169 D HA 0.156 4.798 4.640 0.003 0.000 0.232 169 D C 1.066 177.430 176.300 0.106 0.000 1.192 169 D CA -0.200 53.879 54.000 0.132 0.000 0.882 169 D CB 1.692 42.553 40.800 0.102 0.000 1.038 169 D HN 0.652 nan 8.370 nan 0.000 0.499 170 G N 2.447 111.314 108.800 0.112 0.000 2.625 170 G HA2 -0.203 3.758 3.960 0.003 0.000 0.214 170 G HA3 -0.203 3.758 3.960 0.003 0.000 0.214 170 G C 1.306 176.242 174.900 0.060 0.000 1.132 170 G CA 1.103 46.251 45.100 0.080 0.000 0.782 170 G HN 0.569 nan 8.290 nan 0.000 0.538 171 T N -2.003 112.588 114.554 0.062 0.000 3.129 171 T HA 0.259 4.610 4.350 0.003 0.000 0.251 171 T C 1.030 175.752 174.700 0.036 0.000 1.117 171 T CA -0.114 62.011 62.100 0.042 0.000 1.034 171 T CB 0.166 69.059 68.868 0.041 0.000 0.968 171 T HN 0.168 nan 8.240 nan 0.000 0.526 172 K N 2.440 122.866 120.400 0.044 0.000 2.180 172 K HA 0.383 4.704 4.320 0.003 0.000 0.251 172 K C 0.733 177.353 176.600 0.033 0.000 1.014 172 K CA -0.309 56.001 56.287 0.038 0.000 0.913 172 K CB 0.631 33.157 32.500 0.044 0.000 1.008 172 K HN 0.421 nan 8.250 nan 0.000 0.490 173 S N -0.315 115.403 115.700 0.030 0.000 2.600 173 S HA -0.029 4.443 4.470 0.003 0.000 0.265 173 S C 1.179 175.801 174.600 0.038 0.000 1.325 173 S CA -0.416 57.801 58.200 0.027 0.000 1.002 173 S CB 1.281 64.495 63.200 0.024 0.000 0.921 173 S HN 0.784 nan 8.310 nan 0.000 0.554 174 E N 0.451 120.672 120.200 0.034 0.000 2.058 174 E HA -0.257 4.095 4.350 0.003 0.000 0.194 174 E C 1.831 178.481 176.600 0.083 0.000 0.997 174 E CA 1.671 58.098 56.400 0.046 0.000 0.801 174 E CB -0.230 29.483 29.700 0.021 0.000 0.746 174 E HN 0.837 nan 8.360 nan 0.000 0.450 175 E N 0.944 121.187 120.200 0.071 0.000 2.106 175 E HA -0.202 4.149 4.350 0.003 0.000 0.192 175 E C 1.734 178.409 176.600 0.125 0.000 0.984 175 E CA 1.588 58.057 56.400 0.116 0.000 0.806 175 E CB -0.305 29.435 29.700 0.067 0.000 0.750 175 E HN 0.251 nan 8.360 nan 0.000 0.458 176 D N -0.099 120.342 120.400 0.069 0.000 2.104 176 D HA -0.159 4.482 4.640 0.003 0.000 0.194 176 D C 2.020 178.339 176.300 0.032 0.000 0.994 176 D CA 1.161 55.187 54.000 0.042 0.000 0.830 176 D CB -0.218 40.602 40.800 0.034 0.000 0.959 176 D HN 0.296 nan 8.370 nan 0.000 0.452 177 L N -0.359 120.893 121.223 0.049 0.000 2.046 177 L HA -0.140 4.201 4.340 0.003 0.000 0.208 177 L C 2.531 179.408 176.870 0.011 0.000 1.077 177 L CA 1.002 55.860 54.840 0.030 0.000 0.747 177 L CB -0.565 41.521 42.059 0.045 0.000 0.896 177 L HN 0.062 nan 8.230 nan 0.000 0.432 178 F N 0.827 120.752 119.950 -0.042 0.000 2.069 178 F HA -0.240 4.289 4.527 0.002 0.000 0.298 178 F C 2.157 177.934 175.800 -0.038 0.000 1.113 178 F CA 1.612 59.579 58.000 -0.055 0.000 1.214 178 F CB -0.390 38.559 39.000 -0.086 0.000 0.978 178 F HN -0.131 nan 8.300 nan 0.000 0.474 179 L N 0.106 121.084 121.223 -0.410 0.000 2.046 179 L HA -0.245 4.096 4.340 0.003 0.000 0.208 179 L C 2.720 179.429 176.870 -0.270 0.000 1.077 179 L CA 1.890 56.470 54.840 -0.434 0.000 0.747 179 L CB -1.044 40.935 42.059 -0.134 0.000 0.896 179 L HN 0.333 nan 8.230 nan 0.000 0.432 180 Q N 0.176 119.881 119.800 -0.158 0.000 2.030 180 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 180 Q C 2.249 178.172 176.000 -0.129 0.000 0.986 180 Q CA 2.277 58.023 55.803 -0.095 0.000 0.843 180 Q CB -0.009 28.706 28.738 -0.039 0.000 0.904 180 Q HN 0.349 nan 8.270 nan 0.000 0.420 181 V N 0.226 120.014 119.914 -0.211 0.000 2.358 181 V HA -0.236 3.886 4.120 0.003 0.000 0.246 181 V C 2.036 177.978 176.094 -0.254 0.000 1.047 181 V CA 1.875 63.984 62.300 -0.318 0.000 1.035 181 V CB -0.839 30.680 31.823 -0.505 0.000 0.658 181 V HN 0.471 nan 8.190 nan 0.000 0.452 182 Y N 1.387 121.411 120.300 -0.460 0.000 2.181 182 Y HA -0.247 4.304 4.550 0.002 0.000 0.288 182 Y C 2.507 178.263 175.900 -0.239 0.000 1.146 182 Y CA 2.115 59.967 58.100 -0.414 0.000 1.164 182 Y CB -0.155 37.819 38.460 -0.810 0.000 0.982 182 Y HN 0.352 nan 8.280 nan 0.000 0.515 183 E N -0.352 119.750 120.200 -0.163 0.000 2.085 183 E HA -0.262 4.090 4.350 0.003 0.000 0.194 183 E C 1.747 178.270 176.600 -0.128 0.000 0.994 183 E CA 1.590 57.913 56.400 -0.127 0.000 0.801 183 E CB -0.223 29.444 29.700 -0.056 0.000 0.743 183 E HN 0.624 nan 8.360 nan 0.000 0.453 184 D N -0.021 120.335 120.400 -0.074 0.000 2.103 184 D HA -0.147 4.494 4.640 0.003 0.000 0.199 184 D C 1.922 178.224 176.300 0.003 0.000 0.978 184 D CA 0.477 54.486 54.000 0.016 0.000 0.829 184 D CB 0.052 40.940 40.800 0.147 0.000 0.981 184 D HN 0.025 nan 8.370 nan 0.000 0.464 185 L N 1.239 122.441 121.223 -0.036 0.000 2.012 185 L HA -0.102 4.239 4.340 0.003 0.000 0.210 185 L C 2.172 178.896 176.870 -0.244 0.000 1.073 185 L CA 1.667 56.466 54.840 -0.069 0.000 0.748 185 L CB -0.851 41.149 42.059 -0.098 0.000 0.891 185 L HN 0.433 nan 8.230 nan 0.000 0.431 186 I N -3.236 117.108 120.570 -0.378 0.000 2.361 186 I HA -0.269 3.903 4.170 0.003 0.000 0.251 186 I C 2.132 178.131 176.117 -0.197 0.000 1.133 186 I CA 1.339 62.427 61.300 -0.353 0.000 1.413 186 I CB -0.775 36.960 38.000 -0.442 0.000 1.073 186 I HN 0.392 nan 8.210 nan 0.000 0.424 187 Q N 0.962 120.682 119.800 -0.134 0.000 2.123 187 Q HA -0.124 4.218 4.340 0.003 0.000 0.199 187 Q C 2.169 178.146 176.000 -0.038 0.000 0.966 187 Q CA 1.230 56.994 55.803 -0.065 0.000 0.845 187 Q CB -0.056 28.663 28.738 -0.031 0.000 0.907 187 Q HN 0.549 nan 8.270 nan 0.000 0.439 188 E N 0.841 121.026 120.200 -0.024 0.000 2.106 188 E HA -0.117 4.235 4.350 0.003 0.000 0.192 188 E C 2.104 178.703 176.600 -0.001 0.000 0.984 188 E CA 0.735 57.169 56.400 0.057 0.000 0.806 188 E CB -0.086 29.730 29.700 0.192 0.000 0.750 188 E HN 0.366 nan 8.360 nan 0.000 0.458 189 L N 0.524 121.608 121.223 -0.233 0.000 2.083 189 L HA -0.151 4.191 4.340 0.003 0.000 0.209 189 L C 2.514 179.322 176.870 -0.104 0.000 1.083 189 L CA 1.113 55.762 54.840 -0.319 0.000 0.752 189 L CB -0.466 41.343 42.059 -0.416 0.000 0.899 189 L HN 0.059 nan 8.230 nan 0.000 0.433 190 A N -0.009 122.763 122.820 -0.079 0.000 1.933 190 A HA -0.196 4.125 4.320 0.003 0.000 0.218 190 A C 2.239 179.824 177.584 0.002 0.000 1.175 190 A CA 1.439 53.455 52.037 -0.034 0.000 0.628 190 A CB -0.312 18.667 19.000 -0.036 0.000 0.814 190 A HN 0.314 nan 8.150 nan 0.000 0.444 191 K N -0.468 119.944 120.400 0.019 0.000 2.442 191 K HA -0.031 4.291 4.320 0.003 0.000 0.198 191 K C 0.524 177.160 176.600 0.060 0.000 1.042 191 K CA 0.452 56.764 56.287 0.040 0.000 0.958 191 K CB 0.011 32.542 32.500 0.051 0.000 0.766 191 K HN 0.487 nan 8.250 nan 0.000 0.474 192 Q N 0.000 119.848 119.800 0.080 0.000 2.315 192 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 192 Q CA 0.000 55.867 55.803 0.106 0.000 1.022 192 Q CB 0.000 28.860 28.738 0.203 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481