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 1p0s_1_E DATA FIRST_RESID 4 DATA SEQUENCE VQPLEKIAPY PQAEKGMKRQ VIQLTPQEDE STLKVELLIG QTLEVDcNLH DATA SEQUENCE RLGGKLENKT LEGWGYDYYV FDKVSSPVST RMAcPDGKKE KKFVTAYLGD DATA SEQUENCE AGMLRYNSKL PIVVYTPDNV DVKYRVWKAE EKIDNAVVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.086 176.094 -0.014 0.000 1.182 4 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 4 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 5 Q N 2.619 122.408 119.800 -0.020 0.000 2.337 5 Q HA 0.671 5.010 4.340 -0.002 0.000 0.270 5 Q C -2.699 173.283 176.000 -0.030 0.000 1.043 5 Q CA -1.754 54.037 55.803 -0.019 0.000 0.794 5 Q CB 2.158 30.886 28.738 -0.016 0.000 1.281 5 Q HN 0.532 nan 8.270 nan 0.000 0.446 6 P HA 0.038 nan 4.420 nan 0.000 0.276 6 P C 0.354 177.633 177.300 -0.036 0.000 1.230 6 P CA -0.413 62.669 63.100 -0.031 0.000 0.776 6 P CB 1.075 32.763 31.700 -0.020 0.000 0.888 7 L N 3.637 124.826 121.223 -0.057 0.000 2.034 7 L HA -0.276 4.063 4.340 -0.002 0.000 0.217 7 L C 1.877 178.751 176.870 0.008 0.000 1.077 7 L CA 2.126 56.929 54.840 -0.062 0.000 0.769 7 L CB -1.125 40.861 42.059 -0.121 0.000 0.890 7 L HN 0.372 nan 8.230 nan 0.000 0.435 8 E N -0.542 119.661 120.200 0.005 0.000 2.393 8 E HA -0.248 4.101 4.350 -0.002 0.000 0.201 8 E C 2.088 178.680 176.600 -0.014 0.000 1.025 8 E CA 1.078 57.479 56.400 0.001 0.000 0.856 8 E CB -0.296 29.401 29.700 -0.004 0.000 0.771 8 E HN 0.535 nan 8.360 nan 0.000 0.526 9 K N 0.287 120.684 120.400 -0.006 0.000 2.167 9 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 9 K C 1.902 178.506 176.600 0.006 0.000 1.052 9 K CA 0.720 57.010 56.287 0.004 0.000 0.956 9 K CB 0.049 32.553 32.500 0.007 0.000 0.735 9 K HN 0.169 nan 8.250 nan 0.000 0.451 10 I N 0.084 120.648 120.570 -0.011 0.000 2.406 10 I HA 0.044 4.213 4.170 -0.002 0.000 0.249 10 I C 0.259 176.306 176.117 -0.116 0.000 1.122 10 I CA 0.941 62.228 61.300 -0.021 0.000 1.431 10 I CB -0.069 37.898 38.000 -0.055 0.000 1.087 10 I HN 0.104 nan 8.210 nan 0.000 0.424 11 A N 1.404 124.066 122.820 -0.264 0.000 2.586 11 A HA 0.570 4.889 4.320 -0.002 0.000 0.291 11 A C -2.582 174.643 177.584 -0.599 0.000 1.062 11 A CA -0.668 50.892 52.037 -0.795 0.000 0.666 11 A CB 0.497 18.844 19.000 -1.089 0.000 1.281 11 A HN 0.054 nan 8.150 nan 0.000 0.421 12 P HA 0.189 nan 4.420 nan 0.000 0.225 12 P C -0.866 176.243 177.300 -0.319 0.000 1.768 12 P CA 0.182 63.074 63.100 -0.347 0.000 0.943 12 P CB -0.936 30.634 31.700 -0.216 0.000 1.936 13 Y N 3.020 123.173 120.300 -0.246 0.000 2.717 13 Y HA 0.036 4.585 4.550 -0.002 0.000 0.330 13 Y C -0.698 175.120 175.900 -0.136 0.000 1.217 13 Y CA -1.560 56.408 58.100 -0.220 0.000 1.506 13 Y CB -0.652 37.695 38.460 -0.188 0.000 1.268 13 Y HN 0.287 nan 8.280 nan 0.000 0.561 14 P HA -0.097 nan 4.420 nan 0.000 0.269 14 P C -0.766 176.596 177.300 0.103 0.000 1.211 14 P CA -0.227 62.855 63.100 -0.028 0.000 0.781 14 P CB 0.829 32.422 31.700 -0.178 0.000 0.877 15 Q N 0.435 120.276 119.800 0.068 0.000 2.306 15 Q HA 0.476 4.815 4.340 -0.002 0.000 0.241 15 Q C -0.222 175.877 176.000 0.166 0.000 0.948 15 Q CA -0.356 55.513 55.803 0.110 0.000 0.886 15 Q CB 0.535 29.305 28.738 0.054 0.000 1.227 15 Q HN 0.576 nan 8.270 nan 0.000 0.457 16 A N 2.946 125.894 122.820 0.215 0.000 2.548 16 A HA 0.033 4.352 4.320 -0.002 0.000 0.247 16 A C -0.019 177.641 177.584 0.126 0.000 1.067 16 A CA 0.111 52.294 52.037 0.243 0.000 0.757 16 A CB -0.221 18.878 19.000 0.166 0.000 0.996 16 A HN 0.772 nan 8.150 nan 0.000 0.504 17 E N 2.217 122.478 120.200 0.101 0.000 2.383 17 E HA 0.191 4.540 4.350 -0.002 0.000 0.264 17 E C 0.172 176.808 176.600 0.060 0.000 1.050 17 E CA -0.501 55.930 56.400 0.052 0.000 0.896 17 E CB 0.472 30.185 29.700 0.022 0.000 0.982 17 E HN 0.640 nan 8.360 nan 0.000 0.424 18 K N 2.507 122.932 120.400 0.042 0.000 2.472 18 K HA -0.105 4.214 4.320 -0.002 0.000 0.269 18 K C 0.732 177.359 176.600 0.045 0.000 1.056 18 K CA 0.624 56.934 56.287 0.039 0.000 1.158 18 K CB -0.337 32.180 32.500 0.028 0.000 0.821 18 K HN 0.800 nan 8.250 nan 0.000 0.486 19 G N 2.491 111.320 108.800 0.048 0.000 2.176 19 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 19 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 19 G C -0.064 174.877 174.900 0.069 0.000 0.979 19 G CA 0.383 45.514 45.100 0.051 0.000 0.641 19 G HN 0.592 nan 8.290 nan 0.000 0.530 20 M N -0.204 119.447 119.600 0.085 0.000 2.716 20 M HA 0.576 5.055 4.480 -0.002 0.000 0.307 20 M C -0.117 176.252 176.300 0.115 0.000 1.223 20 M CA -0.867 54.503 55.300 0.117 0.000 0.871 20 M CB 2.365 35.057 32.600 0.154 0.000 1.739 20 M HN 0.276 nan 8.290 nan 0.000 0.475 21 K N 0.698 121.166 120.400 0.114 0.000 2.375 21 K HA 0.677 4.996 4.320 -0.002 0.000 0.249 21 K C -1.145 175.466 176.600 0.019 0.000 0.942 21 K CA -1.041 55.285 56.287 0.065 0.000 0.806 21 K CB 2.646 35.165 32.500 0.032 0.000 1.227 21 K HN 0.638 nan 8.250 nan 0.000 0.430 22 R N 2.217 122.671 120.500 -0.077 0.000 2.229 22 R HA 0.128 4.467 4.340 -0.002 0.000 0.328 22 R C -0.886 175.259 176.300 -0.259 0.000 1.009 22 R CA -0.268 55.633 56.100 -0.333 0.000 0.864 22 R CB 0.917 30.981 30.300 -0.392 0.000 1.085 22 R HN 0.715 nan 8.270 nan 0.000 0.453 23 Q N 3.047 122.682 119.800 -0.274 0.000 2.337 23 Q HA 0.432 4.771 4.340 -0.002 0.000 0.266 23 Q C -0.935 174.925 176.000 -0.233 0.000 1.023 23 Q CA -1.070 54.622 55.803 -0.186 0.000 0.829 23 Q CB 2.842 31.515 28.738 -0.108 0.000 1.306 23 Q HN 0.299 nan 8.270 nan 0.000 0.449 24 V N 2.865 122.656 119.914 -0.204 0.000 2.815 24 V HA 0.536 4.655 4.120 -0.002 0.000 0.314 24 V C -0.333 175.636 176.094 -0.208 0.000 1.064 24 V CA -0.758 61.400 62.300 -0.235 0.000 0.952 24 V CB 1.985 33.663 31.823 -0.242 0.000 1.020 24 V HN 0.680 nan 8.190 nan 0.000 0.439 25 I N 3.015 123.421 120.570 -0.273 0.000 2.493 25 I HA 0.341 4.509 4.170 -0.002 0.000 0.279 25 I C -0.726 175.183 176.117 -0.346 0.000 1.045 25 I CA -0.440 60.635 61.300 -0.376 0.000 1.106 25 I CB 1.691 39.319 38.000 -0.620 0.000 1.216 25 I HN 0.571 nan 8.210 nan 0.000 0.459 26 Q N 6.405 126.060 119.800 -0.242 0.000 2.360 26 Q HA 0.502 4.841 4.340 -0.002 0.000 0.254 26 Q C -1.097 174.796 176.000 -0.179 0.000 0.975 26 Q CA -0.191 55.496 55.803 -0.194 0.000 0.912 26 Q CB 1.115 29.779 28.738 -0.123 0.000 1.212 26 Q HN 0.573 nan 8.270 nan 0.000 0.452 27 L N 2.609 123.687 121.223 -0.242 0.000 2.395 27 L HA 0.370 4.708 4.340 -0.002 0.000 0.269 27 L C 0.317 177.164 176.870 -0.038 0.000 1.133 27 L CA -0.566 54.141 54.840 -0.222 0.000 0.812 27 L CB 1.043 42.722 42.059 -0.633 0.000 1.125 27 L HN 0.549 nan 8.230 nan 0.000 0.452 28 T N 3.277 117.898 114.554 0.111 0.000 2.799 28 T HA 0.163 4.511 4.350 -0.002 0.000 0.296 28 T C -2.255 172.571 174.700 0.211 0.000 0.947 28 T CA -0.818 61.368 62.100 0.143 0.000 1.141 28 T CB 0.515 69.474 68.868 0.152 0.000 0.891 28 T HN 0.321 nan 8.240 nan 0.000 0.533 29 P HA 0.083 nan 4.420 nan 0.000 0.265 29 P C -0.197 177.172 177.300 0.115 0.000 1.193 29 P CA 0.003 63.187 63.100 0.140 0.000 0.765 29 P CB 0.484 32.231 31.700 0.078 0.000 0.823 30 Q N 1.499 121.359 119.800 0.100 0.000 2.458 30 Q HA 0.177 4.516 4.340 -0.002 0.000 0.282 30 Q C 0.972 176.973 176.000 0.001 0.000 1.106 30 Q CA -0.690 55.116 55.803 0.005 0.000 0.814 30 Q CB 1.766 30.427 28.738 -0.128 0.000 1.425 30 Q HN 0.482 nan 8.270 nan 0.000 0.437 31 E N 0.945 121.136 120.200 -0.016 0.000 2.017 31 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 31 E C -0.288 176.306 176.600 -0.009 0.000 0.997 31 E CA 1.543 57.938 56.400 -0.008 0.000 0.804 31 E CB 0.250 29.943 29.700 -0.012 0.000 0.757 31 E HN 0.514 nan 8.360 nan 0.000 0.448 32 D N -0.352 120.029 120.400 -0.031 0.000 2.456 32 D HA 0.079 4.718 4.640 -0.002 0.000 0.287 32 D C -0.339 175.930 176.300 -0.051 0.000 1.186 32 D CA -0.118 53.866 54.000 -0.025 0.000 0.916 32 D CB 0.596 41.383 40.800 -0.021 0.000 1.029 32 D HN 0.121 nan 8.370 nan 0.000 0.498 33 E N 0.202 120.384 120.200 -0.031 0.000 2.472 33 E HA -0.088 4.261 4.350 -0.002 0.000 0.200 33 E C 1.381 177.993 176.600 0.020 0.000 1.046 33 E CA 0.342 56.719 56.400 -0.037 0.000 0.871 33 E CB 0.242 30.021 29.700 0.133 0.000 0.806 33 E HN 0.332 nan 8.360 nan 0.000 0.533 34 S N 0.560 116.274 115.700 0.023 0.000 2.419 34 S HA -0.112 4.356 4.470 -0.002 0.000 0.233 34 S C 1.938 176.555 174.600 0.029 0.000 1.016 34 S CA 1.542 59.764 58.200 0.036 0.000 0.974 34 S CB -0.190 63.027 63.200 0.029 0.000 0.786 34 S HN 0.434 nan 8.310 nan 0.000 0.492 35 T N -0.434 114.121 114.554 0.003 0.000 3.273 35 T HA 0.538 4.887 4.350 -0.002 0.000 0.254 35 T C -0.210 174.489 174.700 -0.002 0.000 1.002 35 T CA -0.292 61.811 62.100 0.006 0.000 0.913 35 T CB -0.238 68.627 68.868 -0.005 0.000 1.056 35 T HN -0.069 nan 8.240 nan 0.000 0.576 36 L N 0.774 121.995 121.223 -0.003 0.000 2.422 36 L HA 0.672 5.011 4.340 -0.002 0.000 0.264 36 L C -0.469 176.503 176.870 0.170 0.000 0.984 36 L CA -0.729 54.107 54.840 -0.006 0.000 0.819 36 L CB 2.476 44.311 42.059 -0.374 0.000 1.330 36 L HN 0.111 nan 8.230 nan 0.000 0.410 37 K N 0.975 121.528 120.400 0.255 0.000 2.482 37 K HA 0.817 5.136 4.320 -0.002 0.000 0.257 37 K C -1.790 175.017 176.600 0.345 0.000 0.969 37 K CA -0.892 55.547 56.287 0.254 0.000 0.842 37 K CB 3.221 35.797 32.500 0.126 0.000 1.359 37 K HN 0.279 nan 8.250 nan 0.000 0.441 38 V N 1.308 121.363 119.914 0.234 0.000 2.531 38 V HA 0.299 4.418 4.120 -0.002 0.000 0.301 38 V C -1.145 175.038 176.094 0.148 0.000 1.034 38 V CA -0.433 62.017 62.300 0.250 0.000 0.865 38 V CB 1.577 33.475 31.823 0.124 0.000 0.995 38 V HN 0.823 nan 8.190 nan 0.000 0.424 39 E N 6.384 126.736 120.200 0.254 0.000 2.200 39 E HA 0.450 4.798 4.350 -0.002 0.000 0.283 39 E C -1.237 175.444 176.600 0.135 0.000 1.015 39 E CA -0.615 55.871 56.400 0.143 0.000 0.819 39 E CB 1.325 31.210 29.700 0.307 0.000 1.081 39 E HN 0.792 nan 8.360 nan 0.000 0.397 40 L N 5.485 126.716 121.223 0.012 0.000 2.312 40 L HA 0.364 4.703 4.340 -0.002 0.000 0.281 40 L C -0.429 176.442 176.870 0.002 0.000 1.070 40 L CA -0.698 54.133 54.840 -0.014 0.000 0.805 40 L CB 0.825 42.788 42.059 -0.160 0.000 1.174 40 L HN 0.552 nan 8.230 nan 0.000 0.434 41 L N 5.444 126.698 121.223 0.051 0.000 2.349 41 L HA 0.575 4.914 4.340 -0.002 0.000 0.278 41 L C -0.667 176.234 176.870 0.051 0.000 0.996 41 L CA -0.214 54.674 54.840 0.080 0.000 0.825 41 L CB 1.957 44.134 42.059 0.196 0.000 1.243 41 L HN 0.483 nan 8.230 nan 0.000 0.412 42 I N 2.598 123.111 120.570 -0.095 0.000 2.499 42 I HA 0.827 4.996 4.170 -0.002 0.000 0.288 42 I C 0.239 176.119 176.117 -0.395 0.000 1.048 42 I CA -0.323 60.829 61.300 -0.246 0.000 1.062 42 I CB 2.045 39.736 38.000 -0.515 0.000 1.238 42 I HN 0.735 nan 8.210 nan 0.000 0.426 43 G N 5.247 113.818 108.800 -0.381 0.000 2.340 43 G HA2 0.428 4.387 3.960 -0.002 0.000 0.299 43 G HA3 0.428 4.387 3.960 -0.002 0.000 0.299 43 G C -2.240 172.454 174.900 -0.344 0.000 1.291 43 G CA -0.616 44.147 45.100 -0.562 0.000 0.841 43 G HN 0.574 nan 8.290 nan 0.000 0.500 44 Q N -1.135 118.484 119.800 -0.302 0.000 2.456 44 Q HA 0.690 5.029 4.340 -0.002 0.000 0.283 44 Q C -1.260 174.805 176.000 0.108 0.000 1.084 44 Q CA -0.868 54.972 55.803 0.062 0.000 0.801 44 Q CB 1.944 30.718 28.738 0.061 0.000 1.434 44 Q HN 0.329 nan 8.270 nan 0.000 0.419 45 T N 2.608 117.311 114.554 0.248 0.000 2.738 45 T HA 0.387 4.736 4.350 -0.002 0.000 0.294 45 T C -0.184 174.561 174.700 0.075 0.000 0.914 45 T CA -0.102 62.114 62.100 0.193 0.000 1.052 45 T CB -0.337 68.628 68.868 0.161 0.000 0.897 45 T HN 0.286 nan 8.240 nan 0.000 0.522 46 L N 2.327 123.567 121.223 0.029 0.000 2.286 46 L HA 0.570 4.909 4.340 -0.002 0.000 0.265 46 L C 0.502 177.344 176.870 -0.046 0.000 1.012 46 L CA -1.141 53.690 54.840 -0.016 0.000 0.818 46 L CB 1.668 43.702 42.059 -0.042 0.000 1.337 46 L HN 0.480 nan 8.230 nan 0.000 0.438 47 E N 1.521 121.682 120.200 -0.066 0.000 2.167 47 E HA 0.472 4.821 4.350 -0.002 0.000 0.284 47 E C -1.357 175.143 176.600 -0.167 0.000 1.016 47 E CA -0.567 55.785 56.400 -0.079 0.000 0.817 47 E CB 1.454 31.125 29.700 -0.049 0.000 1.080 47 E HN 0.422 nan 8.360 nan 0.000 0.397 48 V N 1.676 121.475 119.914 -0.191 0.000 2.962 48 V HA 0.475 4.594 4.120 -0.002 0.000 0.313 48 V C -0.335 175.674 176.094 -0.142 0.000 1.099 48 V CA -0.863 61.229 62.300 -0.346 0.000 0.971 48 V CB 1.728 33.228 31.823 -0.539 0.000 1.028 48 V HN 0.816 nan 8.190 nan 0.000 0.430 49 D N 2.210 122.573 120.400 -0.063 0.000 2.301 49 D HA 0.096 4.735 4.640 -0.002 0.000 0.287 49 D C 1.432 177.779 176.300 0.078 0.000 1.179 49 D CA 0.600 54.623 54.000 0.039 0.000 1.060 49 D CB -0.283 40.566 40.800 0.082 0.000 1.135 49 D HN 0.956 nan 8.370 nan 0.000 0.531 50 c N -1.969 116.680 118.600 0.082 0.000 2.539 50 c HA 0.219 4.788 4.570 -0.002 0.000 0.268 50 c C 0.594 174.740 174.090 0.093 0.000 1.395 50 c CA -0.756 55.616 56.329 0.072 0.000 1.757 50 c CB -1.455 41.082 42.510 0.045 0.000 1.851 50 c HN 0.251 nan 8.230 nan 0.000 0.545 51 N N 1.553 120.335 118.700 0.136 0.000 2.444 51 N HA 0.265 5.004 4.740 -0.002 0.000 0.255 51 N C -0.602 174.963 175.510 0.092 0.000 1.255 51 N CA -0.084 53.004 53.050 0.063 0.000 0.933 51 N CB 0.766 39.235 38.487 -0.030 0.000 1.143 51 N HN 0.446 nan 8.380 nan 0.000 0.453 52 L N 2.399 123.604 121.223 -0.030 0.000 2.313 52 L HA 0.221 4.560 4.340 -0.002 0.000 0.282 52 L C -0.744 176.050 176.870 -0.126 0.000 1.092 52 L CA -0.032 54.810 54.840 0.003 0.000 0.831 52 L CB -0.131 41.921 42.059 -0.012 0.000 1.159 52 L HN 0.419 nan 8.230 nan 0.000 0.442 53 H N 4.525 123.597 119.070 0.003 0.000 2.492 53 H HA 0.802 5.357 4.556 -0.002 0.000 0.345 53 H C -0.501 174.823 175.328 -0.006 0.000 1.136 53 H CA -0.692 55.356 56.048 -0.001 0.000 1.202 53 H CB 1.203 30.963 29.762 -0.003 0.000 1.524 53 H HN 0.473 nan 8.280 nan 0.000 0.506 54 R N 1.227 121.774 120.500 0.079 0.000 2.867 54 R HA 0.417 4.756 4.340 -0.002 0.000 0.268 54 R C -1.355 174.981 176.300 0.059 0.000 1.014 54 R CA -1.282 54.850 56.100 0.052 0.000 0.946 54 R CB 2.098 32.423 30.300 0.042 0.000 1.208 54 R HN 0.439 nan 8.270 nan 0.000 0.477 55 L N 0.714 121.969 121.223 0.054 0.000 2.287 55 L HA 0.569 4.908 4.340 -0.002 0.000 0.287 55 L C 0.301 177.256 176.870 0.141 0.000 1.022 55 L CA -0.070 54.821 54.840 0.085 0.000 0.814 55 L CB 1.510 43.602 42.059 0.055 0.000 1.217 55 L HN 0.744 nan 8.230 nan 0.000 0.420 56 G N 2.610 111.478 108.800 0.114 0.000 2.569 56 G HA2 0.546 4.505 3.960 -0.002 0.000 0.249 56 G HA3 0.546 4.505 3.960 -0.002 0.000 0.249 56 G C -0.165 174.790 174.900 0.092 0.000 1.216 56 G CA 0.217 45.372 45.100 0.093 0.000 0.845 56 G HN 1.256 nan 8.290 nan 0.000 0.568 57 G N -1.940 106.867 108.800 0.012 0.000 2.316 57 G HA2 0.577 4.536 3.960 -0.002 0.000 0.468 57 G HA3 0.577 4.536 3.960 -0.002 0.000 0.468 57 G C -0.762 174.060 174.900 -0.130 0.000 1.523 57 G CA 0.069 45.042 45.100 -0.211 0.000 0.972 57 G HN 1.301 nan 8.290 nan 0.000 0.667 58 K N -0.019 120.244 120.400 -0.228 0.000 2.164 58 K HA 0.893 5.212 4.320 -0.002 0.000 0.258 58 K C -0.393 176.197 176.600 -0.017 0.000 0.951 58 K CA -0.596 55.662 56.287 -0.048 0.000 0.844 58 K CB 1.896 34.378 32.500 -0.030 0.000 1.099 58 K HN 1.766 nan 8.250 nan 0.000 0.435 59 L N 1.797 123.118 121.223 0.163 0.000 2.255 59 L HA 0.480 4.819 4.340 -0.002 0.000 0.289 59 L C -0.227 176.754 176.870 0.185 0.000 1.046 59 L CA -0.445 54.558 54.840 0.271 0.000 0.816 59 L CB 1.325 43.557 42.059 0.288 0.000 1.197 59 L HN 0.803 nan 8.230 nan 0.000 0.427 60 E N 3.702 123.992 120.200 0.151 0.000 2.231 60 E HA 0.309 4.658 4.350 -0.002 0.000 0.277 60 E C -0.873 175.726 176.600 -0.000 0.000 0.999 60 E CA -0.195 56.241 56.400 0.059 0.000 0.827 60 E CB 0.867 30.571 29.700 0.006 0.000 1.101 60 E HN 0.546 nan 8.360 nan 0.000 0.393 61 N N 3.857 122.493 118.700 -0.106 0.000 2.469 61 N HA 0.209 4.948 4.740 -0.002 0.000 0.253 61 N C -1.091 174.210 175.510 -0.347 0.000 0.970 61 N CA -0.184 52.670 53.050 -0.326 0.000 0.940 61 N CB 0.493 38.826 38.487 -0.256 0.000 1.128 61 N HN 0.359 nan 8.380 nan 0.000 0.503 62 K N 0.579 120.643 120.400 -0.560 0.000 2.280 62 K HA 0.537 4.856 4.320 -0.002 0.000 0.234 62 K C -0.379 175.899 176.600 -0.536 0.000 1.028 62 K CA -0.751 55.199 56.287 -0.561 0.000 0.882 62 K CB 1.559 33.592 32.500 -0.778 0.000 1.194 62 K HN 0.581 nan 8.250 nan 0.000 0.458 63 T N -2.128 112.283 114.554 -0.237 0.000 2.912 63 T HA 0.362 4.711 4.350 -0.002 0.000 0.299 63 T C -0.359 174.454 174.700 0.188 0.000 1.052 63 T CA -0.880 61.222 62.100 0.003 0.000 0.996 63 T CB 0.571 69.443 68.868 0.007 0.000 1.070 63 T HN 0.349 nan 8.240 nan 0.000 0.465 64 L N 2.968 124.354 121.223 0.273 0.000 2.536 64 L HA 0.155 4.494 4.340 -0.002 0.000 0.282 64 L C 0.749 177.758 176.870 0.232 0.000 1.174 64 L CA -0.264 54.701 54.840 0.208 0.000 0.989 64 L CB -0.377 41.674 42.059 -0.014 0.000 1.311 64 L HN 0.773 nan 8.230 nan 0.000 0.455 65 E N 2.992 123.294 120.200 0.170 0.000 3.131 65 E HA -0.105 4.244 4.350 -0.002 0.000 0.258 65 E C 1.234 177.915 176.600 0.136 0.000 0.901 65 E CA 0.843 57.314 56.400 0.118 0.000 0.964 65 E CB 0.087 29.837 29.700 0.082 0.000 0.903 65 E HN 0.848 nan 8.360 nan 0.000 0.537 66 G N 2.386 111.208 108.800 0.037 0.000 2.176 66 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.253 66 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.253 66 G C 0.291 175.040 174.900 -0.252 0.000 0.979 66 G CA 0.260 45.303 45.100 -0.097 0.000 0.641 66 G HN 0.688 nan 8.290 nan 0.000 0.530 67 W N -0.795 120.403 121.300 -0.170 0.000 2.871 67 W HA 0.440 5.099 4.660 -0.002 0.000 0.267 67 W C 1.968 178.211 176.519 -0.460 0.000 1.180 67 W CA 0.965 58.107 57.345 -0.339 0.000 1.463 67 W CB 0.370 29.633 29.460 -0.327 0.000 0.966 67 W HN 1.128 nan 8.180 nan 0.000 0.605 68 G N -0.406 108.384 108.800 -0.017 0.000 2.159 68 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.256 68 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.256 68 G C -0.479 174.475 174.900 0.090 0.000 0.977 68 G CA 0.071 45.156 45.100 -0.025 0.000 0.652 68 G HN 0.120 nan 8.290 nan 0.000 0.531 69 Y N 2.118 122.526 120.300 0.181 0.000 2.330 69 Y HA 0.523 5.073 4.550 -0.002 0.000 0.336 69 Y C 0.621 176.624 175.900 0.172 0.000 1.036 69 Y CA -1.829 56.363 58.100 0.153 0.000 1.125 69 Y CB 1.126 39.630 38.460 0.074 0.000 1.194 69 Y HN 0.338 nan 8.280 nan 0.000 0.469 70 D N 1.963 122.565 120.400 0.337 0.000 2.440 70 D HA 0.511 5.149 4.640 -0.002 0.000 0.258 70 D C -0.974 175.538 176.300 0.353 0.000 1.092 70 D CA -0.452 53.660 54.000 0.186 0.000 1.016 70 D CB 1.912 42.688 40.800 -0.039 0.000 1.141 70 D HN 0.510 nan 8.370 nan 0.000 0.552 71 Y N -3.968 116.324 120.300 -0.013 0.000 2.702 71 Y HA 0.556 5.105 4.550 -0.002 0.000 0.336 71 Y C -2.165 173.684 175.900 -0.086 0.000 1.203 71 Y CA -1.474 56.684 58.100 0.097 0.000 1.072 71 Y CB 0.617 39.285 38.460 0.347 0.000 1.327 71 Y HN 0.263 nan 8.280 nan 0.000 0.456 72 Y N 1.362 121.831 120.300 0.281 0.000 2.429 72 Y HA 0.679 5.228 4.550 -0.002 0.000 0.342 72 Y C -0.604 175.502 175.900 0.343 0.000 1.004 72 Y CA -1.447 56.758 58.100 0.176 0.000 1.075 72 Y CB 2.209 40.741 38.460 0.119 0.000 1.214 72 Y HN 0.709 nan 8.280 nan 0.000 0.455 73 V N 4.485 124.628 119.914 0.381 0.000 2.487 73 V HA 0.532 4.651 4.120 -0.002 0.000 0.298 73 V C -1.798 174.489 176.094 0.323 0.000 1.028 73 V CA -0.871 61.650 62.300 0.368 0.000 0.860 73 V CB 1.114 33.071 31.823 0.224 0.000 0.991 73 V HN 0.628 nan 8.190 nan 0.000 0.427 74 F N 7.646 127.699 119.950 0.173 0.000 2.334 74 F HA 0.680 5.206 4.527 -0.002 0.000 0.367 74 F C -0.066 175.790 175.800 0.093 0.000 1.115 74 F CA -0.643 57.426 58.000 0.115 0.000 1.116 74 F CB 0.590 39.649 39.000 0.099 0.000 1.230 74 F HN 0.818 nan 8.300 nan 0.000 0.484 75 D N 2.727 122.920 120.400 -0.344 0.000 2.553 75 D HA 0.419 5.058 4.640 -0.002 0.000 0.249 75 D C -0.395 175.664 176.300 -0.402 0.000 1.062 75 D CA -0.746 53.093 54.000 -0.269 0.000 1.085 75 D CB 0.830 41.565 40.800 -0.109 0.000 1.350 75 D HN 0.139 nan 8.370 nan 0.000 0.575 76 K N -1.580 118.689 120.400 -0.218 0.000 3.130 76 K HA -0.124 4.195 4.320 -0.002 0.000 0.282 76 K C -0.148 176.329 176.600 -0.204 0.000 1.145 76 K CA 0.580 56.763 56.287 -0.173 0.000 0.831 76 K CB -2.345 30.066 32.500 -0.148 0.000 1.226 76 K HN 0.430 nan 8.250 nan 0.000 0.478 77 V N 0.990 120.750 119.914 -0.257 0.000 2.555 77 V HA 0.122 4.241 4.120 -0.002 0.000 0.299 77 V C 0.234 176.318 176.094 -0.017 0.000 1.012 77 V CA 1.178 63.399 62.300 -0.131 0.000 1.180 77 V CB 0.650 32.520 31.823 0.079 0.000 0.887 77 V HN 0.397 nan 8.190 nan 0.000 0.476 78 S N 5.036 120.741 115.700 0.009 0.000 2.568 78 S HA 0.821 5.290 4.470 -0.002 0.000 0.293 78 S C -0.693 173.936 174.600 0.048 0.000 1.089 78 S CA 0.028 58.241 58.200 0.022 0.000 0.945 78 S CB 2.042 65.243 63.200 0.002 0.000 1.077 78 S HN 1.157 nan 8.310 nan 0.000 0.485 79 S N 1.941 117.667 115.700 0.044 0.000 2.565 79 S HA 0.746 5.215 4.470 -0.002 0.000 0.269 79 S C -2.740 171.888 174.600 0.046 0.000 1.153 79 S CA -0.881 57.352 58.200 0.054 0.000 0.835 79 S CB 1.124 64.362 63.200 0.063 0.000 1.122 79 S HN 0.847 nan 8.310 nan 0.000 0.462 80 P HA 0.718 nan 4.420 nan 0.000 0.297 80 P C -1.338 175.991 177.300 0.048 0.000 1.307 80 P CA -0.604 62.545 63.100 0.081 0.000 0.773 80 P CB 0.820 32.589 31.700 0.114 0.000 1.265 81 V N -0.757 119.179 119.914 0.037 0.000 2.781 81 V HA 0.544 4.663 4.120 -0.002 0.000 0.289 81 V C -1.186 174.838 176.094 -0.117 0.000 1.275 81 V CA 0.532 62.818 62.300 -0.023 0.000 0.936 81 V CB 1.004 32.826 31.823 -0.002 0.000 1.074 81 V HN 1.208 nan 8.190 nan 0.000 0.444 82 S N 3.397 118.988 115.700 -0.182 0.000 2.611 82 S HA 0.748 5.217 4.470 -0.002 0.000 0.268 82 S C -0.197 174.280 174.600 -0.204 0.000 1.156 82 S CA -0.125 57.871 58.200 -0.340 0.000 0.817 82 S CB 1.648 64.370 63.200 -0.796 0.000 1.122 82 S HN 2.052 nan 8.310 nan 0.000 0.466 83 T N -0.355 114.083 114.554 -0.194 0.000 2.701 83 T HA 0.461 4.810 4.350 -0.002 0.000 0.303 83 T C 0.231 174.878 174.700 -0.089 0.000 1.030 83 T CA -0.583 61.453 62.100 -0.107 0.000 1.010 83 T CB 0.050 68.872 68.868 -0.077 0.000 1.007 83 T HN 0.732 nan 8.240 nan 0.000 0.532 84 R N 0.617 121.086 120.500 -0.051 0.000 3.135 84 R HA 0.329 4.668 4.340 -0.002 0.000 0.343 84 R C -0.316 175.973 176.300 -0.018 0.000 1.227 84 R CA -0.204 55.876 56.100 -0.033 0.000 1.227 84 R CB 0.116 30.400 30.300 -0.026 0.000 1.436 84 R HN 0.596 nan 8.270 nan 0.000 0.595 85 M N 0.413 120.005 119.600 -0.014 0.000 2.444 85 M HA 0.483 4.961 4.480 -0.002 0.000 0.319 85 M C 0.214 176.518 176.300 0.007 0.000 1.183 85 M CA -0.738 54.561 55.300 -0.002 0.000 1.032 85 M CB 1.689 34.289 32.600 0.001 0.000 1.569 85 M HN 0.135 nan 8.290 nan 0.000 0.468 86 A N 0.866 123.692 122.820 0.009 0.000 2.310 86 A HA 0.516 4.835 4.320 -0.002 0.000 0.299 86 A C -0.739 176.855 177.584 0.017 0.000 1.147 86 A CA -0.581 51.464 52.037 0.013 0.000 0.818 86 A CB 0.336 19.342 19.000 0.010 0.000 1.096 86 A HN 0.973 nan 8.150 nan 0.000 0.495 87 c N 4.363 122.976 118.600 0.022 0.000 2.439 87 c HA 0.341 4.910 4.570 -0.002 0.000 0.298 87 c C -1.279 172.821 174.090 0.017 0.000 1.094 87 c CA -0.695 55.648 56.329 0.023 0.000 1.609 87 c CB -0.317 42.212 42.510 0.032 0.000 1.723 87 c HN 0.783 nan 8.230 nan 0.000 0.423 88 P HA -0.207 nan 4.420 nan 0.000 0.217 88 P C 1.473 178.779 177.300 0.010 0.000 1.148 88 P CA 1.635 64.741 63.100 0.011 0.000 0.834 88 P CB 0.099 31.804 31.700 0.009 0.000 0.783 89 D N -1.604 118.803 120.400 0.012 0.000 2.178 89 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 89 D C 1.703 178.009 176.300 0.010 0.000 0.980 89 D CA 1.445 55.451 54.000 0.010 0.000 0.842 89 D CB -1.087 39.719 40.800 0.011 0.000 0.948 89 D HN 0.266 nan 8.370 nan 0.000 0.472 90 G N 0.738 109.546 108.800 0.012 0.000 2.196 90 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.268 90 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.268 90 G C 0.670 175.575 174.900 0.009 0.000 0.975 90 G CA 0.978 46.085 45.100 0.011 0.000 0.648 90 G HN 0.897 nan 8.290 nan 0.000 0.538 91 K N 1.074 121.480 120.400 0.009 0.000 2.382 91 K HA 0.533 4.852 4.320 -0.002 0.000 0.286 91 K C 0.575 177.178 176.600 0.005 0.000 1.062 91 K CA 0.466 56.757 56.287 0.006 0.000 1.000 91 K CB 0.139 32.643 32.500 0.007 0.000 0.954 91 K HN 0.564 nan 8.250 nan 0.000 0.470 92 K N 2.053 122.453 120.400 -0.001 0.000 2.110 92 K HA 0.455 4.774 4.320 -0.002 0.000 0.263 92 K C -0.593 176.000 176.600 -0.012 0.000 0.975 92 K CA -0.525 55.756 56.287 -0.010 0.000 0.895 92 K CB 1.499 33.990 32.500 -0.014 0.000 1.060 92 K HN 0.795 nan 8.250 nan 0.000 0.448 93 E N 0.959 121.147 120.200 -0.021 0.000 2.429 93 E HA 0.270 4.619 4.350 -0.002 0.000 0.276 93 E C -1.321 175.265 176.600 -0.023 0.000 0.953 93 E CA -0.844 55.547 56.400 -0.015 0.000 0.787 93 E CB 2.390 32.087 29.700 -0.005 0.000 1.307 93 E HN 0.195 nan 8.360 nan 0.000 0.458 94 K N 2.397 122.792 120.400 -0.010 0.000 2.316 94 K HA 0.327 4.646 4.320 -0.002 0.000 0.267 94 K C -0.710 175.902 176.600 0.019 0.000 1.025 94 K CA -0.444 55.842 56.287 -0.003 0.000 0.896 94 K CB 0.875 33.377 32.500 0.004 0.000 1.124 94 K HN 0.291 nan 8.250 nan 0.000 0.451 95 K N 1.648 122.064 120.400 0.028 0.000 2.409 95 K HA 0.363 4.682 4.320 -0.002 0.000 0.252 95 K C -0.754 175.929 176.600 0.138 0.000 1.036 95 K CA -0.979 55.353 56.287 0.075 0.000 0.871 95 K CB 0.971 33.508 32.500 0.062 0.000 1.374 95 K HN 0.182 nan 8.250 nan 0.000 0.459 96 F N 2.163 122.106 119.950 -0.011 0.000 2.464 96 F HA 0.148 4.675 4.527 -0.001 0.000 0.353 96 F C -0.493 175.310 175.800 0.006 0.000 1.191 96 F CA -0.795 57.200 58.000 -0.009 0.000 1.147 96 F CB 0.181 39.171 39.000 -0.016 0.000 1.294 96 F HN 0.121 nan 8.300 nan 0.000 0.583 97 V N 5.765 125.514 119.914 -0.275 0.000 2.455 97 V HA 0.246 4.365 4.120 -0.002 0.000 0.273 97 V C 0.470 176.292 176.094 -0.453 0.000 1.045 97 V CA -0.168 61.986 62.300 -0.242 0.000 0.976 97 V CB 1.074 32.840 31.823 -0.094 0.000 0.993 97 V HN 0.816 nan 8.190 nan 0.000 0.475 98 T N 2.959 117.320 114.554 -0.321 0.000 2.952 98 T HA 0.852 5.201 4.350 -0.002 0.000 0.286 98 T C -0.062 174.572 174.700 -0.110 0.000 1.024 98 T CA -0.379 61.534 62.100 -0.311 0.000 1.029 98 T CB 1.955 70.687 68.868 -0.227 0.000 1.094 98 T HN 0.856 nan 8.240 nan 0.000 0.515 99 A N 0.865 123.632 122.820 -0.090 0.000 2.264 99 A HA 0.625 4.944 4.320 -0.002 0.000 0.304 99 A C -0.883 176.761 177.584 0.100 0.000 1.100 99 A CA -0.863 51.219 52.037 0.074 0.000 0.839 99 A CB 0.267 19.371 19.000 0.173 0.000 1.121 99 A HN 0.929 nan 8.150 nan 0.000 0.496 100 Y N 0.460 120.798 120.300 0.063 0.000 2.310 100 Y HA 0.530 5.079 4.550 -0.002 0.000 0.326 100 Y C 0.247 176.185 175.900 0.063 0.000 1.151 100 Y CA -0.226 57.900 58.100 0.044 0.000 1.195 100 Y CB 0.834 39.316 38.460 0.037 0.000 1.210 100 Y HN 0.436 nan 8.280 nan 0.000 0.483 101 L N 3.696 124.385 121.223 -0.892 0.000 2.966 101 L HA 0.369 4.708 4.340 -0.002 0.000 0.262 101 L C 1.419 177.812 176.870 -0.795 0.000 1.068 101 L CA 0.191 54.674 54.840 -0.595 0.000 1.004 101 L CB -0.372 41.518 42.059 -0.282 0.000 1.629 101 L HN 0.966 nan 8.230 nan 0.000 0.542 102 G N 1.574 109.777 108.800 -0.995 0.000 2.596 102 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.304 102 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.304 102 G C -0.317 174.433 174.900 -0.251 0.000 1.189 102 G CA 0.464 45.265 45.100 -0.499 0.000 0.986 102 G HN 0.327 nan 8.290 nan 0.000 0.548 103 D N 1.910 122.230 120.400 -0.134 0.000 2.362 103 D HA 0.471 5.110 4.640 -0.002 0.000 0.242 103 D C 1.203 177.464 176.300 -0.065 0.000 1.132 103 D CA 1.476 55.429 54.000 -0.077 0.000 0.907 103 D CB 0.999 41.784 40.800 -0.025 0.000 1.195 103 D HN 1.872 nan 8.370 nan 0.000 0.429 104 A N 0.900 123.704 122.820 -0.026 0.000 3.383 104 A HA -0.155 4.164 4.320 -0.002 0.000 0.264 104 A C 1.510 179.037 177.584 -0.094 0.000 1.154 104 A CA 1.488 53.547 52.037 0.037 0.000 1.179 104 A CB -1.964 17.100 19.000 0.106 0.000 1.133 104 A HN 0.717 nan 8.150 nan 0.000 0.933 105 G N -2.407 106.309 108.800 -0.141 0.000 2.833 105 G HA2 0.473 4.432 3.960 -0.002 0.000 0.214 105 G HA3 0.473 4.432 3.960 -0.002 0.000 0.214 105 G C 0.167 174.974 174.900 -0.154 0.000 1.075 105 G CA 0.946 45.936 45.100 -0.182 0.000 0.799 105 G HN 0.878 nan 8.290 nan 0.000 0.541 106 M N 1.486 121.002 119.600 -0.140 0.000 2.253 106 M HA 0.685 5.164 4.480 -0.002 0.000 0.314 106 M C -1.529 174.727 176.300 -0.073 0.000 1.019 106 M CA -0.601 54.616 55.300 -0.139 0.000 0.932 106 M CB 1.604 34.081 32.600 -0.206 0.000 1.606 106 M HN -0.129 nan 8.290 nan 0.000 0.430 107 L N 2.569 123.770 121.223 -0.037 0.000 2.333 107 L HA 0.652 4.991 4.340 -0.002 0.000 0.263 107 L C -0.195 176.701 176.870 0.043 0.000 1.014 107 L CA -1.234 53.611 54.840 0.008 0.000 0.820 107 L CB 2.061 44.122 42.059 0.002 0.000 1.352 107 L HN 0.657 nan 8.230 nan 0.000 0.421 108 R N 0.691 121.227 120.500 0.061 0.000 2.489 108 R HA 0.040 4.379 4.340 -0.002 0.000 0.287 108 R C -1.046 175.324 176.300 0.116 0.000 1.053 108 R CA -0.217 55.939 56.100 0.093 0.000 1.036 108 R CB 0.322 30.672 30.300 0.083 0.000 0.966 108 R HN 0.473 nan 8.270 nan 0.000 0.432 109 Y N 5.018 125.342 120.300 0.039 0.000 2.537 109 Y HA 0.081 4.629 4.550 -0.002 0.000 0.339 109 Y C -0.706 175.212 175.900 0.029 0.000 1.066 109 Y CA 0.158 58.280 58.100 0.036 0.000 1.357 109 Y CB 0.285 38.777 38.460 0.053 0.000 1.175 109 Y HN 0.580 nan 8.280 nan 0.000 0.525 110 N N 3.345 121.997 118.700 -0.079 0.000 2.607 110 N HA 0.054 4.793 4.740 -0.002 0.000 0.271 110 N C 0.054 175.502 175.510 -0.104 0.000 1.142 110 N CA 0.174 53.226 53.050 0.003 0.000 0.810 110 N CB 1.054 39.556 38.487 0.024 0.000 1.306 110 N HN 0.611 nan 8.380 nan 0.000 0.536 111 S N 2.420 118.103 115.700 -0.029 0.000 2.507 111 S HA -0.029 4.440 4.470 -0.002 0.000 0.235 111 S C 1.187 175.766 174.600 -0.035 0.000 0.988 111 S CA 0.660 58.828 58.200 -0.052 0.000 0.944 111 S CB -0.047 63.195 63.200 0.070 0.000 0.762 111 S HN 0.513 nan 8.310 nan 0.000 0.526 112 K N 0.290 120.687 120.400 -0.006 0.000 2.432 112 K HA 0.271 4.590 4.320 -0.002 0.000 0.196 112 K C 0.002 176.576 176.600 -0.044 0.000 1.038 112 K CA 0.413 56.700 56.287 -0.001 0.000 0.986 112 K CB -0.087 32.436 32.500 0.038 0.000 0.782 112 K HN 0.406 nan 8.250 nan 0.000 0.485 113 L N 1.403 122.579 121.223 -0.078 0.000 2.422 113 L HA 0.361 4.700 4.340 -0.002 0.000 0.264 113 L C -2.513 174.265 176.870 -0.153 0.000 0.984 113 L CA -2.286 52.476 54.840 -0.131 0.000 0.819 113 L CB 2.611 44.600 42.059 -0.117 0.000 1.330 113 L HN -0.131 nan 8.230 nan 0.000 0.410 114 P HA 0.284 nan 4.420 nan 0.000 0.276 114 P C -0.971 176.200 177.300 -0.215 0.000 1.244 114 P CA -0.291 62.672 63.100 -0.228 0.000 0.801 114 P CB 1.471 33.005 31.700 -0.277 0.000 1.006 115 I N 1.622 122.055 120.570 -0.228 0.000 2.330 115 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 115 I C -0.155 175.851 176.117 -0.184 0.000 1.001 115 I CA -0.946 60.267 61.300 -0.145 0.000 1.193 115 I CB 1.637 39.525 38.000 -0.187 0.000 1.345 115 I HN -0.006 nan 8.210 nan 0.000 0.461 116 V N 7.561 127.402 119.914 -0.121 0.000 2.384 116 V HA 0.414 4.533 4.120 -0.002 0.000 0.287 116 V C -0.083 176.017 176.094 0.010 0.000 1.020 116 V CA -0.651 61.519 62.300 -0.218 0.000 0.850 116 V CB 1.800 33.337 31.823 -0.476 0.000 0.987 116 V HN 0.387 nan 8.190 nan 0.000 0.436 117 V N 5.221 125.068 119.914 -0.112 0.000 2.487 117 V HA 0.468 4.587 4.120 -0.002 0.000 0.298 117 V C -1.119 174.933 176.094 -0.070 0.000 1.028 117 V CA -0.821 61.509 62.300 0.050 0.000 0.860 117 V CB 1.619 33.452 31.823 0.018 0.000 0.991 117 V HN 0.734 nan 8.190 nan 0.000 0.427 118 Y N 3.028 123.442 120.300 0.189 0.000 2.335 118 Y HA 0.629 5.178 4.550 -0.002 0.000 0.339 118 Y C 0.831 176.844 175.900 0.188 0.000 0.987 118 Y CA -0.341 57.853 58.100 0.158 0.000 1.140 118 Y CB 1.865 40.431 38.460 0.178 0.000 1.173 118 Y HN 0.785 nan 8.280 nan 0.000 0.486 119 T N 1.280 115.991 114.554 0.262 0.000 2.865 119 T HA 0.629 4.978 4.350 -0.002 0.000 0.294 119 T C -3.063 171.766 174.700 0.215 0.000 1.119 119 T CA -2.975 59.288 62.100 0.272 0.000 1.007 119 T CB 2.248 71.225 68.868 0.183 0.000 1.225 119 T HN 0.099 nan 8.240 nan 0.000 0.515 120 P HA 0.223 nan 4.420 nan 0.000 0.271 120 P C 0.460 177.832 177.300 0.121 0.000 1.233 120 P CA -0.187 63.008 63.100 0.159 0.000 0.789 120 P CB 0.336 32.136 31.700 0.167 0.000 0.951 121 D N 0.780 121.235 120.400 0.092 0.000 2.158 121 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 121 D C 1.063 177.404 176.300 0.067 0.000 0.995 121 D CA 1.636 55.678 54.000 0.069 0.000 0.846 121 D CB -0.492 40.341 40.800 0.056 0.000 0.941 121 D HN 0.489 nan 8.370 nan 0.000 0.456 122 N N -0.628 118.117 118.700 0.076 0.000 2.383 122 N HA 0.009 4.748 4.740 -0.002 0.000 0.192 122 N C -0.250 175.313 175.510 0.088 0.000 1.141 122 N CA -0.100 52.994 53.050 0.074 0.000 0.851 122 N CB 0.332 38.860 38.487 0.069 0.000 0.976 122 N HN -0.105 nan 8.380 nan 0.000 0.465 123 V N 0.647 120.619 119.914 0.097 0.000 2.532 123 V HA 0.301 4.420 4.120 -0.002 0.000 0.295 123 V C -0.715 175.424 176.094 0.075 0.000 1.041 123 V CA -0.790 61.562 62.300 0.086 0.000 0.926 123 V CB 1.669 33.552 31.823 0.100 0.000 0.992 123 V HN 0.222 nan 8.190 nan 0.000 0.457 124 D N 2.747 123.214 120.400 0.113 0.000 2.505 124 D HA 0.483 5.122 4.640 -0.002 0.000 0.249 124 D C -0.874 175.509 176.300 0.139 0.000 1.082 124 D CA -0.233 53.841 54.000 0.124 0.000 0.839 124 D CB 2.506 43.398 40.800 0.152 0.000 1.317 124 D HN 0.201 nan 8.370 nan 0.000 0.497 125 V N 2.534 122.480 119.914 0.053 0.000 2.398 125 V HA 0.373 4.492 4.120 -0.002 0.000 0.286 125 V C 0.283 176.414 176.094 0.062 0.000 1.026 125 V CA -0.437 61.889 62.300 0.044 0.000 0.868 125 V CB 1.467 33.286 31.823 -0.007 0.000 0.982 125 V HN 0.346 nan 8.190 nan 0.000 0.443 126 K N 3.970 124.427 120.400 0.096 0.000 2.409 126 K HA 0.810 5.129 4.320 -0.002 0.000 0.252 126 K C -1.669 175.043 176.600 0.187 0.000 1.036 126 K CA -0.887 55.437 56.287 0.062 0.000 0.871 126 K CB 2.806 35.264 32.500 -0.071 0.000 1.374 126 K HN 0.696 nan 8.250 nan 0.000 0.459 127 Y N -1.721 118.568 120.300 -0.018 0.000 2.592 127 Y HA 0.618 5.167 4.550 -0.002 0.000 0.334 127 Y C -1.451 174.470 175.900 0.034 0.000 1.136 127 Y CA -1.263 56.843 58.100 0.010 0.000 1.042 127 Y CB 1.406 39.857 38.460 -0.016 0.000 1.325 127 Y HN 0.566 nan 8.280 nan 0.000 0.457 128 R N 1.979 122.590 120.500 0.186 0.000 2.575 128 R HA 0.800 5.139 4.340 -0.002 0.000 0.293 128 R C -2.077 174.381 176.300 0.262 0.000 0.983 128 R CA -0.782 55.377 56.100 0.099 0.000 0.887 128 R CB 2.106 32.443 30.300 0.062 0.000 1.184 128 R HN 0.757 nan 8.270 nan 0.000 0.445 129 V N 4.279 124.292 119.914 0.166 0.000 2.607 129 V HA 0.390 4.509 4.120 -0.002 0.000 0.289 129 V C -0.734 175.419 176.094 0.098 0.000 1.053 129 V CA -0.114 62.342 62.300 0.260 0.000 0.996 129 V CB 1.011 32.976 31.823 0.237 0.000 0.995 129 V HN 0.695 nan 8.190 nan 0.000 0.476 130 W N 3.441 124.791 121.300 0.085 0.000 2.702 130 W HA 0.641 5.301 4.660 -0.001 0.000 0.331 130 W C -0.055 176.473 176.519 0.016 0.000 1.049 130 W CA -0.691 56.679 57.345 0.042 0.000 1.230 130 W CB 1.442 30.929 29.460 0.044 0.000 1.408 130 W HN 0.329 nan 8.180 nan 0.000 0.492 131 K N 2.097 122.597 120.400 0.167 0.000 2.345 131 K HA 0.778 5.097 4.320 -0.002 0.000 0.255 131 K C -0.304 176.354 176.600 0.098 0.000 0.934 131 K CA -0.731 55.606 56.287 0.083 0.000 0.801 131 K CB 1.440 33.942 32.500 0.003 0.000 1.137 131 K HN 0.564 nan 8.250 nan 0.000 0.424 132 A N 3.457 126.321 122.820 0.075 0.000 2.477 132 A HA 0.108 4.427 4.320 -0.002 0.000 0.246 132 A C -0.244 177.367 177.584 0.044 0.000 1.078 132 A CA -0.015 52.063 52.037 0.067 0.000 0.770 132 A CB 0.165 19.194 19.000 0.048 0.000 1.011 132 A HN 0.865 nan 8.150 nan 0.000 0.494 133 E N 0.942 121.171 120.200 0.048 0.000 2.366 133 E HA 0.065 4.414 4.350 -0.002 0.000 0.266 133 E C 0.843 177.456 176.600 0.023 0.000 1.051 133 E CA -0.283 56.136 56.400 0.031 0.000 0.884 133 E CB 0.613 30.334 29.700 0.034 0.000 1.006 133 E HN 0.777 nan 8.360 nan 0.000 0.417 134 E N 3.760 123.968 120.200 0.014 0.000 2.021 134 E HA -0.230 4.119 4.350 -0.002 0.000 0.200 134 E C 0.460 177.068 176.600 0.013 0.000 1.015 134 E CA 1.249 57.655 56.400 0.011 0.000 0.824 134 E CB -0.449 29.255 29.700 0.006 0.000 0.762 134 E HN 0.309 nan 8.360 nan 0.000 0.454 135 K N 0.796 121.203 120.400 0.013 0.000 2.542 135 K HA 0.048 4.367 4.320 -0.002 0.000 0.276 135 K C -0.262 176.347 176.600 0.015 0.000 0.963 135 K CA 0.497 56.792 56.287 0.013 0.000 0.975 135 K CB 0.251 32.759 32.500 0.013 0.000 0.901 135 K HN 0.118 nan 8.250 nan 0.000 0.506 136 I N 3.585 124.163 120.570 0.014 0.000 2.503 136 I HA 0.135 4.304 4.170 -0.002 0.000 0.282 136 I C -0.988 175.137 176.117 0.013 0.000 1.059 136 I CA -0.790 60.519 61.300 0.014 0.000 1.081 136 I CB 1.874 39.882 38.000 0.014 0.000 1.210 136 I HN 0.697 nan 8.210 nan 0.000 0.450 137 D N 4.357 124.765 120.400 0.014 0.000 2.432 137 D HA 0.380 5.019 4.640 -0.002 0.000 0.258 137 D C -0.502 175.805 176.300 0.011 0.000 1.146 137 D CA -0.307 53.700 54.000 0.012 0.000 1.015 137 D CB 0.874 41.682 40.800 0.013 0.000 1.107 137 D HN 0.367 nan 8.370 nan 0.000 0.529 138 N N -0.732 117.974 118.700 0.010 0.000 2.370 138 N HA 0.600 5.339 4.740 -0.002 0.000 0.303 138 N C -1.192 174.324 175.510 0.009 0.000 1.103 138 N CA -0.732 52.324 53.050 0.009 0.000 0.848 138 N CB 1.656 40.148 38.487 0.008 0.000 1.235 138 N HN 0.422 nan 8.380 nan 0.000 0.496 139 A N 1.083 123.909 122.820 0.009 0.000 2.440 139 A HA 0.337 4.656 4.320 -0.002 0.000 0.251 139 A C -0.145 177.444 177.584 0.008 0.000 1.089 139 A CA -0.388 51.654 52.037 0.009 0.000 0.779 139 A CB 0.153 19.158 19.000 0.008 0.000 1.022 139 A HN 0.474 nan 8.150 nan 0.000 0.492 140 V N 3.462 123.381 119.914 0.007 0.000 2.498 140 V HA 0.172 4.291 4.120 -0.002 0.000 0.279 140 V C 0.310 176.407 176.094 0.006 0.000 1.048 140 V CA -0.423 61.881 62.300 0.007 0.000 0.967 140 V CB 1.357 33.184 31.823 0.007 0.000 0.988 140 V HN 0.579 nan 8.190 nan 0.000 0.473 141 V N 7.638 127.555 119.914 0.006 0.000 2.427 141 V HA 0.559 4.678 4.120 -0.002 0.000 0.268 141 V C 0.361 176.458 176.094 0.005 0.000 1.046 141 V CA -0.056 62.247 62.300 0.005 0.000 0.970 141 V CB -0.119 31.707 31.823 0.005 0.000 1.001 141 V HN 1.105 nan 8.190 nan 0.000 0.476 142 R N 0.000 120.503 120.500 0.005 0.000 2.786 142 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 142 R CA 0.000 56.103 56.100 0.004 0.000 0.921 142 R CB 0.000 30.303 30.300 0.005 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535