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_C 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 0.000 176.660 176.600 0.100 0.000 0.988 2 K CA 0.000 56.324 56.287 0.062 0.000 0.838 2 K CB 0.000 32.508 32.500 0.013 0.000 1.064 3 T N -1.716 112.936 114.554 0.164 0.000 2.933 3 T HA 0.599 4.949 4.350 -0.001 0.000 0.305 3 T C -1.307 173.603 174.700 0.350 0.000 1.092 3 T CA -0.601 61.670 62.100 0.285 0.000 1.008 3 T CB 1.648 70.715 68.868 0.332 0.000 1.102 3 T HN 0.067 nan 8.240 nan 0.000 0.469 4 F N 3.674 123.756 119.950 0.220 0.000 2.388 4 F HA 0.624 5.150 4.527 -0.001 0.000 0.358 4 F C -0.619 175.267 175.800 0.143 0.000 1.122 4 F CA -1.321 56.774 58.000 0.158 0.000 1.056 4 F CB 0.783 39.865 39.000 0.136 0.000 1.155 4 F HN 0.471 nan 8.300 nan 0.000 0.461 5 I N 7.428 127.918 120.570 -0.134 0.000 2.359 5 I HA 0.378 4.547 4.170 -0.001 0.000 0.294 5 I C -0.181 175.918 176.117 -0.031 0.000 0.987 5 I CA -0.743 60.520 61.300 -0.063 0.000 1.225 5 I CB 1.331 39.299 38.000 -0.053 0.000 1.366 5 I HN 0.470 nan 8.210 nan 0.000 0.466 6 I N 4.355 125.001 120.570 0.127 0.000 2.509 6 I HA 0.570 4.740 4.170 -0.001 0.000 0.293 6 I C 0.452 176.700 176.117 0.218 0.000 1.020 6 I CA -0.462 60.952 61.300 0.190 0.000 1.088 6 I CB 2.307 40.472 38.000 0.275 0.000 1.267 6 I HN 0.642 nan 8.210 nan 0.000 0.430 7 G N 6.617 115.438 108.800 0.035 0.000 2.416 7 G HA2 0.768 4.728 3.960 -0.001 0.000 0.324 7 G HA3 0.768 4.728 3.960 -0.001 0.000 0.324 7 G C -0.813 174.116 174.900 0.049 0.000 1.194 7 G CA -0.368 44.570 45.100 -0.270 0.000 0.922 7 G HN 0.495 nan 8.290 nan 0.000 0.467 8 I N 2.139 122.714 120.570 0.008 0.000 2.493 8 I HA 0.314 4.483 4.170 -0.001 0.000 0.279 8 I C 0.032 176.074 176.117 -0.126 0.000 1.045 8 I CA -0.374 60.960 61.300 0.056 0.000 1.106 8 I CB 1.682 39.724 38.000 0.070 0.000 1.216 8 I HN 0.463 nan 8.210 nan 0.000 0.459 9 S N 3.776 119.332 115.700 -0.240 0.000 2.751 9 S HA 1.019 5.488 4.470 -0.001 0.000 0.310 9 S C -0.361 173.924 174.600 -0.525 0.000 1.128 9 S CA -0.162 57.807 58.200 -0.386 0.000 0.931 9 S CB 2.201 64.966 63.200 -0.725 0.000 1.177 9 S HN 0.933 nan 8.310 nan 0.000 0.530 10 G N -0.123 108.369 108.800 -0.513 0.000 2.345 10 G HA2 0.279 4.239 3.960 -0.001 0.000 0.310 10 G HA3 0.279 4.239 3.960 -0.001 0.000 0.310 10 G C -0.840 173.975 174.900 -0.141 0.000 1.476 10 G CA -0.213 44.412 45.100 -0.792 0.000 0.978 10 G HN 1.030 nan 8.290 nan 0.000 0.656 11 V N -0.013 119.824 119.914 -0.128 0.000 3.524 11 V HA 0.469 4.588 4.120 -0.001 0.000 0.303 11 V C 1.595 177.676 176.094 -0.022 0.000 1.130 11 V CA 1.206 63.396 62.300 -0.184 0.000 1.225 11 V CB 1.342 32.675 31.823 -0.817 0.000 1.056 11 V HN 1.523 nan 8.190 nan 0.000 0.495 12 T N 3.683 118.267 114.554 0.049 0.000 2.940 12 T HA 0.076 4.425 4.350 -0.001 0.000 0.309 12 T C 0.717 175.457 174.700 0.068 0.000 1.056 12 T CA 1.088 63.230 62.100 0.070 0.000 1.137 12 T CB -0.734 68.173 68.868 0.064 0.000 0.976 12 T HN 1.080 nan 8.240 nan 0.000 0.547 13 N N 1.417 120.154 118.700 0.061 0.000 2.725 13 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 13 N C 0.982 176.503 175.510 0.019 0.000 1.103 13 N CA 0.984 54.059 53.050 0.041 0.000 0.707 13 N CB -1.269 37.244 38.487 0.043 0.000 1.043 13 N HN 0.647 nan 8.380 nan 0.000 0.553 14 S N -2.189 113.514 115.700 0.006 0.000 2.501 14 S HA 0.357 4.826 4.470 -0.001 0.000 0.220 14 S C 1.581 176.180 174.600 -0.003 0.000 0.997 14 S CA 0.612 58.808 58.200 -0.006 0.000 0.919 14 S CB 0.845 64.013 63.200 -0.052 0.000 0.778 14 S HN 1.004 nan 8.310 nan 0.000 0.523 15 G N 1.177 109.975 108.800 -0.003 0.000 2.151 15 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.140 15 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.140 15 G C 0.639 175.539 174.900 0.000 0.000 1.020 15 G CA 0.086 45.186 45.100 0.000 0.000 0.688 15 G HN 0.402 nan 8.290 nan 0.000 0.500 16 K N -0.018 120.381 120.400 -0.003 0.000 2.009 16 K HA -0.083 4.237 4.320 -0.001 0.000 0.210 16 K C 2.542 179.152 176.600 0.016 0.000 1.049 16 K CA 1.942 58.230 56.287 0.002 0.000 0.929 16 K CB -0.384 32.117 32.500 0.001 0.000 0.714 16 K HN 0.294 nan 8.250 nan 0.000 0.440 17 T N 0.992 115.557 114.554 0.019 0.000 2.684 17 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 17 T C 1.994 176.698 174.700 0.006 0.000 1.036 17 T CA 1.975 64.085 62.100 0.017 0.000 1.148 17 T CB -0.477 68.397 68.868 0.010 0.000 0.863 17 T HN 0.299 nan 8.240 nan 0.000 0.436 18 T N 2.186 116.738 114.554 -0.002 0.000 2.759 18 T HA -0.048 4.301 4.350 -0.001 0.000 0.269 18 T C 1.834 176.531 174.700 -0.005 0.000 1.042 18 T CA 0.787 62.880 62.100 -0.013 0.000 1.140 18 T CB -0.385 68.473 68.868 -0.016 0.000 0.864 18 T HN 0.096 nan 8.240 nan 0.000 0.455 19 L N 1.306 122.539 121.223 0.017 0.000 2.072 19 L HA 0.265 4.604 4.340 -0.001 0.000 0.205 19 L C 2.587 179.494 176.870 0.062 0.000 1.079 19 L CA 1.571 56.438 54.840 0.046 0.000 0.752 19 L CB -1.217 40.862 42.059 0.033 0.000 0.906 19 L HN 0.201 nan 8.230 nan 0.000 0.436 20 A N -0.415 122.431 122.820 0.045 0.000 1.883 20 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 20 A C 2.228 179.841 177.584 0.048 0.000 1.186 20 A CA 1.726 53.796 52.037 0.056 0.000 0.624 20 A CB -0.495 18.533 19.000 0.046 0.000 0.822 20 A HN 0.369 nan 8.150 nan 0.000 0.444 21 K N 0.296 120.705 120.400 0.016 0.000 2.057 21 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 21 K C 1.727 178.303 176.600 -0.041 0.000 1.049 21 K CA 1.325 57.605 56.287 -0.013 0.000 0.931 21 K CB -0.715 31.766 32.500 -0.033 0.000 0.714 21 K HN 0.486 nan 8.250 nan 0.000 0.440 22 N N 1.203 119.861 118.700 -0.069 0.000 2.043 22 N HA -0.118 4.622 4.740 -0.001 0.000 0.193 22 N C 2.078 177.577 175.510 -0.019 0.000 1.037 22 N CA 1.065 53.985 53.050 -0.217 0.000 0.851 22 N CB -0.452 37.805 38.487 -0.384 0.000 1.027 22 N HN 0.124 nan 8.380 nan 0.000 0.422 23 L N 1.136 122.498 121.223 0.232 0.000 2.042 23 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 23 L C 2.697 179.709 176.870 0.237 0.000 1.076 23 L CA 1.253 56.319 54.840 0.376 0.000 0.749 23 L CB -0.610 41.617 42.059 0.279 0.000 0.893 23 L HN 0.242 nan 8.230 nan 0.000 0.432 24 Q N 0.956 120.834 119.800 0.130 0.000 1.998 24 Q HA -0.283 4.056 4.340 -0.001 0.000 0.209 24 Q C 2.130 178.148 176.000 0.030 0.000 1.002 24 Q CA 2.226 58.077 55.803 0.081 0.000 0.858 24 Q CB -0.083 28.681 28.738 0.042 0.000 0.932 24 Q HN 0.324 nan 8.270 nan 0.000 0.416 25 K N -0.983 119.376 120.400 -0.068 0.000 2.089 25 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 25 K C 1.727 178.104 176.600 -0.371 0.000 1.048 25 K CA 1.899 58.030 56.287 -0.259 0.000 0.926 25 K CB -0.278 31.958 32.500 -0.439 0.000 0.714 25 K HN 0.552 nan 8.250 nan 0.000 0.448 26 H N -0.838 118.245 119.070 0.021 0.000 2.586 26 H HA 0.256 4.811 4.556 -0.001 0.000 0.273 26 H C -0.046 175.398 175.328 0.194 0.000 0.997 26 H CA -0.185 55.903 56.048 0.067 0.000 1.177 26 H CB 0.317 30.063 29.762 -0.027 0.000 1.471 26 H HN -0.054 nan 8.280 nan 0.000 0.538 27 L N 3.201 124.583 121.223 0.264 0.000 2.309 27 L HA 0.364 4.704 4.340 -0.001 0.000 0.282 27 L C -2.171 174.803 176.870 0.173 0.000 1.036 27 L CA -2.115 52.886 54.840 0.268 0.000 0.806 27 L CB 1.617 43.833 42.059 0.261 0.000 1.220 27 L HN 0.007 nan 8.230 nan 0.000 0.429 28 P HA 0.139 nan 4.420 nan 0.000 0.290 28 P C -0.578 176.797 177.300 0.125 0.000 1.276 28 P CA -0.337 62.833 63.100 0.117 0.000 0.808 28 P CB 1.195 32.954 31.700 0.098 0.000 0.966 29 N N 0.527 119.298 118.700 0.118 0.000 2.727 29 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 29 N C -1.205 174.429 175.510 0.205 0.000 1.040 29 N CA 0.379 53.513 53.050 0.141 0.000 0.712 29 N CB -1.732 36.828 38.487 0.121 0.000 0.912 29 N HN 0.560 nan 8.380 nan 0.000 0.545 30 C N 1.115 120.528 119.300 0.188 0.000 2.319 30 C HA 0.805 5.264 4.460 -0.001 0.000 0.323 30 C C 0.415 175.514 174.990 0.182 0.000 1.277 30 C CA -0.268 58.870 59.018 0.199 0.000 1.517 30 C CB 0.272 28.112 27.740 0.166 0.000 2.206 30 C HN 0.496 nan 8.230 nan 0.000 0.486 31 S N 3.124 118.939 115.700 0.192 0.000 2.664 31 S HA 0.840 5.309 4.470 -0.001 0.000 0.304 31 S C -0.899 173.709 174.600 0.013 0.000 1.099 31 S CA -0.578 57.704 58.200 0.137 0.000 1.003 31 S CB 1.825 65.181 63.200 0.260 0.000 1.092 31 S HN 0.737 nan 8.310 nan 0.000 0.525 32 V N 2.093 122.019 119.914 0.020 0.000 2.686 32 V HA 0.510 4.630 4.120 -0.001 0.000 0.306 32 V C -1.043 175.064 176.094 0.023 0.000 1.065 32 V CA -0.496 61.810 62.300 0.009 0.000 0.894 32 V CB 1.549 33.395 31.823 0.038 0.000 1.004 32 V HN 0.746 nan 8.190 nan 0.000 0.424 33 I N 3.022 123.604 120.570 0.019 0.000 2.418 33 I HA 0.452 4.621 4.170 -0.001 0.000 0.287 33 I C -0.045 176.143 176.117 0.119 0.000 1.008 33 I CA -0.245 61.107 61.300 0.087 0.000 1.104 33 I CB 2.068 40.101 38.000 0.056 0.000 1.264 33 I HN 0.487 nan 8.210 nan 0.000 0.438 34 S N 4.607 120.405 115.700 0.163 0.000 2.457 34 S HA 0.138 4.608 4.470 -0.001 0.000 0.289 34 S C 0.780 175.530 174.600 0.250 0.000 1.163 34 S CA -0.532 57.764 58.200 0.160 0.000 1.078 34 S CB 1.694 64.967 63.200 0.121 0.000 0.987 34 S HN 0.714 nan 8.310 nan 0.000 0.482 35 Q N 2.092 122.011 119.800 0.199 0.000 2.364 35 Q HA -0.153 4.187 4.340 -0.001 0.000 0.209 35 Q C 0.377 176.502 176.000 0.209 0.000 0.977 35 Q CA 1.297 57.215 55.803 0.192 0.000 0.885 35 Q CB 0.064 28.835 28.738 0.056 0.000 0.941 35 Q HN 0.668 nan 8.270 nan 0.000 0.464 36 D N 0.506 121.058 120.400 0.254 0.000 2.347 36 D HA -0.093 4.547 4.640 -0.001 0.000 0.215 36 D C 0.563 177.056 176.300 0.322 0.000 0.976 36 D CA 0.489 54.722 54.000 0.387 0.000 0.884 36 D CB 0.123 41.162 40.800 0.398 0.000 0.915 36 D HN 0.342 nan 8.370 nan 0.000 0.526 37 D N -0.122 120.345 120.400 0.111 0.000 2.363 37 D HA -0.033 4.607 4.640 -0.001 0.000 0.226 37 D C 0.534 176.569 176.300 -0.442 0.000 1.020 37 D CA 0.291 54.188 54.000 -0.171 0.000 0.892 37 D CB 0.001 40.592 40.800 -0.348 0.000 0.900 37 D HN 0.264 nan 8.370 nan 0.000 0.531 38 F N -0.371 119.608 119.950 0.047 0.000 2.772 38 F HA 0.258 4.784 4.527 -0.001 0.000 0.302 38 F C 0.269 176.056 175.800 -0.021 0.000 1.136 38 F CA -0.663 57.333 58.000 -0.008 0.000 1.322 38 F CB -0.130 38.820 39.000 -0.084 0.000 0.967 38 F HN -0.277 nan 8.300 nan 0.000 0.513 39 F N 1.364 121.417 119.950 0.171 0.000 2.429 39 F HA 0.265 4.792 4.527 -0.001 0.000 0.348 39 F C 1.075 176.956 175.800 0.135 0.000 1.109 39 F CA -0.471 57.640 58.000 0.185 0.000 1.232 39 F CB 0.647 39.777 39.000 0.217 0.000 1.157 39 F HN -0.158 nan 8.300 nan 0.000 0.564 40 K N 4.533 125.127 120.400 0.324 0.000 2.258 40 K HA 0.171 4.491 4.320 -0.001 0.000 0.264 40 K C -2.156 174.556 176.600 0.188 0.000 1.007 40 K CA -1.461 54.941 56.287 0.192 0.000 0.941 40 K CB -0.020 32.555 32.500 0.126 0.000 0.966 40 K HN 0.305 nan 8.250 nan 0.000 0.480 41 P HA -0.101 nan 4.420 nan 0.000 0.270 41 P C 0.182 177.539 177.300 0.096 0.000 1.227 41 P CA 0.239 63.402 63.100 0.105 0.000 0.788 41 P CB 0.605 32.346 31.700 0.069 0.000 0.926 42 E N 0.555 120.814 120.200 0.099 0.000 2.118 42 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 42 E C 1.749 178.375 176.600 0.043 0.000 0.992 42 E CA 1.658 58.117 56.400 0.099 0.000 0.804 42 E CB -0.152 29.607 29.700 0.097 0.000 0.741 42 E HN 0.516 nan 8.360 nan 0.000 0.458 43 S N -0.320 115.401 115.700 0.036 0.000 2.555 43 S HA -0.049 4.421 4.470 -0.001 0.000 0.230 43 S C 1.394 176.002 174.600 0.013 0.000 0.978 43 S CA 0.554 58.767 58.200 0.021 0.000 0.934 43 S CB 0.067 63.280 63.200 0.023 0.000 0.766 43 S HN 0.258 nan 8.310 nan 0.000 0.533 44 E N 0.061 120.268 120.200 0.013 0.000 2.460 44 E HA 0.213 4.562 4.350 -0.001 0.000 0.200 44 E C -0.072 176.513 176.600 -0.026 0.000 1.011 44 E CA -0.213 56.191 56.400 0.007 0.000 0.912 44 E CB 0.252 29.969 29.700 0.029 0.000 0.953 44 E HN 0.444 nan 8.360 nan 0.000 0.494 45 I N 2.029 122.553 120.570 -0.077 0.000 2.823 45 I HA 0.090 4.259 4.170 -0.001 0.000 0.290 45 I C 0.595 176.649 176.117 -0.105 0.000 1.091 45 I CA 0.247 61.440 61.300 -0.179 0.000 1.365 45 I CB 0.460 38.186 38.000 -0.455 0.000 1.427 45 I HN -0.053 nan 8.210 nan 0.000 0.583 46 E N 1.624 121.768 120.200 -0.094 0.000 2.263 46 E HA 0.474 4.823 4.350 -0.001 0.000 0.264 46 E C -0.628 175.960 176.600 -0.019 0.000 0.923 46 E CA -0.737 55.643 56.400 -0.034 0.000 0.802 46 E CB 2.132 31.830 29.700 -0.005 0.000 1.228 46 E HN 0.637 nan 8.360 nan 0.000 0.417 47 T N -0.616 113.943 114.554 0.009 0.000 2.786 47 T HA 0.285 4.635 4.350 -0.001 0.000 0.283 47 T C -0.243 174.485 174.700 0.046 0.000 0.992 47 T CA -1.113 61.009 62.100 0.036 0.000 0.954 47 T CB 0.756 69.641 68.868 0.028 0.000 0.934 47 T HN 0.427 nan 8.240 nan 0.000 0.440 48 D N 3.163 123.613 120.400 0.083 0.000 2.312 48 D HA 0.126 4.765 4.640 -0.001 0.000 0.244 48 D C 1.320 177.646 176.300 0.043 0.000 1.328 48 D CA -0.539 53.511 54.000 0.084 0.000 0.965 48 D CB 0.654 41.542 40.800 0.147 0.000 1.140 48 D HN 0.596 nan 8.370 nan 0.000 0.523 49 K N -0.567 119.858 120.400 0.041 0.000 2.077 49 K HA -0.186 4.133 4.320 -0.001 0.000 0.213 49 K C 1.128 177.711 176.600 -0.029 0.000 1.051 49 K CA 1.729 58.024 56.287 0.012 0.000 0.929 49 K CB -0.475 32.040 32.500 0.025 0.000 0.715 49 K HN 0.390 nan 8.250 nan 0.000 0.451 50 N N 0.366 119.035 118.700 -0.052 0.000 2.362 50 N HA 0.028 4.767 4.740 -0.001 0.000 0.204 50 N C 0.312 175.592 175.510 -0.384 0.000 1.166 50 N CA 0.848 53.781 53.050 -0.196 0.000 0.831 50 N CB 0.819 39.193 38.487 -0.189 0.000 1.008 50 N HN 0.397 nan 8.380 nan 0.000 0.472 51 G N 1.108 109.789 108.800 -0.197 0.000 2.333 51 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.296 51 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.296 51 G C -0.503 174.318 174.900 -0.131 0.000 1.059 51 G CA -0.272 44.733 45.100 -0.158 0.000 1.050 51 G HN 0.418 nan 8.290 nan 0.000 0.508 52 F N -0.265 119.722 119.950 0.062 0.000 2.460 52 F HA 0.441 4.967 4.527 -0.001 0.000 0.341 52 F C 1.082 176.892 175.800 0.016 0.000 1.130 52 F CA -1.317 56.747 58.000 0.107 0.000 0.962 52 F CB 1.285 40.340 39.000 0.091 0.000 1.171 52 F HN -0.038 nan 8.300 nan 0.000 0.436 53 L N 5.011 126.400 121.223 0.277 0.000 2.584 53 L HA -0.020 4.320 4.340 -0.001 0.000 0.272 53 L C 0.332 177.198 176.870 -0.007 0.000 1.195 53 L CA -0.161 54.756 54.840 0.127 0.000 0.920 53 L CB 0.224 42.422 42.059 0.232 0.000 1.173 53 L HN 0.493 nan 8.230 nan 0.000 0.489 54 Q N 4.648 124.387 119.800 -0.101 0.000 2.641 54 Q HA 0.007 4.346 4.340 -0.001 0.000 0.225 54 Q C -0.124 175.912 176.000 0.060 0.000 1.309 54 Q CA 0.440 56.227 55.803 -0.027 0.000 0.935 54 Q CB 0.015 28.787 28.738 0.056 0.000 1.557 54 Q HN 0.570 nan 8.270 nan 0.000 0.563 55 Y N -0.277 120.232 120.300 0.347 0.000 2.522 55 Y HA 0.027 4.577 4.550 -0.001 0.000 0.277 55 Y C 0.734 176.962 175.900 0.546 0.000 1.104 55 Y CA 0.089 58.426 58.100 0.396 0.000 1.260 55 Y CB 0.904 39.488 38.460 0.206 0.000 1.151 55 Y HN 0.357 nan 8.280 nan 0.000 0.539 56 D N 0.631 121.457 120.400 0.710 0.000 2.676 56 D HA 0.109 4.749 4.640 -0.001 0.000 0.239 56 D C -0.612 175.899 176.300 0.352 0.000 1.213 56 D CA 0.341 54.657 54.000 0.526 0.000 0.835 56 D CB -0.127 40.743 40.800 0.117 0.000 1.009 56 D HN 0.028 nan 8.370 nan 0.000 0.479 57 V N -3.303 116.816 119.914 0.342 0.000 2.925 57 V HA 0.324 4.443 4.120 -0.001 0.000 0.311 57 V C 1.184 177.343 176.094 0.109 0.000 1.104 57 V CA -0.999 61.397 62.300 0.161 0.000 0.954 57 V CB 1.832 33.753 31.823 0.162 0.000 1.022 57 V HN -0.087 nan 8.190 nan 0.000 0.427 58 L N 0.196 121.427 121.223 0.014 0.000 2.189 58 L HA -0.132 4.207 4.340 -0.001 0.000 0.214 58 L C 2.322 179.198 176.870 0.010 0.000 1.097 58 L CA 1.679 56.500 54.840 -0.031 0.000 0.764 58 L CB -0.258 41.807 42.059 0.009 0.000 0.900 58 L HN 0.855 nan 8.230 nan 0.000 0.436 59 E N -0.062 120.171 120.200 0.055 0.000 2.409 59 E HA -0.115 4.234 4.350 -0.001 0.000 0.198 59 E C 1.765 178.404 176.600 0.066 0.000 1.024 59 E CA 0.870 57.304 56.400 0.058 0.000 0.861 59 E CB -0.142 29.595 29.700 0.062 0.000 0.788 59 E HN 0.418 nan 8.360 nan 0.000 0.521 60 A N -0.182 122.701 122.820 0.106 0.000 2.307 60 A HA 0.274 4.594 4.320 -0.001 0.000 0.218 60 A C 0.154 177.845 177.584 0.178 0.000 1.228 60 A CA 0.016 52.147 52.037 0.156 0.000 0.857 60 A CB 0.035 19.195 19.000 0.267 0.000 0.897 60 A HN 0.103 nan 8.150 nan 0.000 0.495 61 L N 0.116 121.360 121.223 0.036 0.000 2.370 61 L HA 0.415 4.755 4.340 -0.001 0.000 0.266 61 L C -0.267 176.591 176.870 -0.021 0.000 1.002 61 L CA -0.796 54.011 54.840 -0.054 0.000 0.818 61 L CB 1.626 43.540 42.059 -0.242 0.000 1.325 61 L HN 0.070 nan 8.230 nan 0.000 0.418 69 A N 1.848 124.691 122.820 0.039 0.000 1.972 69 A HA 0.198 4.517 4.320 -0.001 0.000 0.219 69 A C 1.788 179.443 177.584 0.118 0.000 1.169 69 A CA 1.489 53.597 52.037 0.118 0.000 0.635 69 A CB -0.716 18.411 19.000 0.211 0.000 0.810 69 A HN 0.629 nan 8.150 nan 0.000 0.446 70 I N -0.725 119.869 120.570 0.039 0.000 2.406 70 I HA -0.145 4.025 4.170 -0.001 0.000 0.249 70 I C 2.490 178.691 176.117 0.139 0.000 1.122 70 I CA 1.066 62.403 61.300 0.062 0.000 1.431 70 I CB -0.187 37.775 38.000 -0.062 0.000 1.087 70 I HN 0.194 nan 8.210 nan 0.000 0.424 71 S N 0.067 115.812 115.700 0.076 0.000 2.383 71 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 71 S C 2.145 176.796 174.600 0.085 0.000 1.026 71 S CA 1.212 59.451 58.200 0.065 0.000 0.981 71 S CB -0.312 62.906 63.200 0.029 0.000 0.818 71 S HN 0.490 nan 8.310 nan 0.000 0.472 72 C N -0.081 119.282 119.300 0.107 0.000 2.440 72 C HA 0.029 4.489 4.460 -0.001 0.000 0.278 72 C C 1.530 176.584 174.990 0.107 0.000 1.295 72 C CA -0.903 58.172 59.018 0.096 0.000 1.738 72 C CB -1.086 26.720 27.740 0.109 0.000 1.987 72 C HN 0.745 nan 8.230 nan 0.000 0.492 76 S N 0.786 116.338 115.700 -0.246 0.000 2.489 76 S HA 0.305 4.774 4.470 -0.001 0.000 0.228 76 S C 2.010 176.380 174.600 -0.384 0.000 0.995 76 S CA 0.593 58.670 58.200 -0.204 0.000 0.934 76 S CB 0.054 63.188 63.200 -0.112 0.000 0.771 76 S HN 0.574 nan 8.310 nan 0.000 0.522 77 A N 2.471 124.947 122.820 -0.575 0.000 2.014 77 A HA 0.116 4.436 4.320 -0.001 0.000 0.218 77 A C 2.135 179.438 177.584 -0.468 0.000 1.163 77 A CA 0.507 52.161 52.037 -0.638 0.000 0.652 77 A CB -0.508 17.853 19.000 -1.065 0.000 0.808 77 A HN 0.559 nan 8.150 nan 0.000 0.449 78 R N -0.104 120.045 120.500 -0.585 0.000 2.366 78 R HA 0.021 4.361 4.340 -0.001 0.000 0.201 78 R C -0.376 175.626 176.300 -0.496 0.000 1.057 78 R CA 0.399 56.185 56.100 -0.523 0.000 1.086 78 R CB -0.308 29.671 30.300 -0.535 0.000 0.914 78 R HN 0.604 nan 8.270 nan 0.000 0.476 93 P HA 0.369 nan 4.420 nan 0.000 0.267 93 P C -1.040 176.563 177.300 0.506 0.000 1.205 93 P CA 0.295 63.556 63.100 0.269 0.000 0.765 93 P CB 0.449 32.171 31.700 0.038 0.000 0.828 94 I N 3.613 124.496 120.570 0.521 0.000 2.509 94 I HA 0.404 4.573 4.170 -0.001 0.000 0.293 94 I C -0.572 175.677 176.117 0.220 0.000 1.020 94 I CA -0.961 60.584 61.300 0.408 0.000 1.088 94 I CB 1.900 40.080 38.000 0.298 0.000 1.267 94 I HN 0.137 nan 8.210 nan 0.000 0.430 95 L N 7.903 129.051 121.223 -0.126 0.000 2.376 95 L HA 0.592 4.932 4.340 -0.001 0.000 0.275 95 L C -1.024 175.734 176.870 -0.186 0.000 0.987 95 L CA -0.092 54.432 54.840 -0.528 0.000 0.828 95 L CB 1.364 42.539 42.059 -1.474 0.000 1.249 95 L HN 0.396 nan 8.230 nan 0.000 0.409 96 I N 6.329 126.844 120.570 -0.092 0.000 2.321 96 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 96 I C -0.510 175.616 176.117 0.015 0.000 0.998 96 I CA -0.343 60.973 61.300 0.027 0.000 1.227 96 I CB 1.333 39.374 38.000 0.068 0.000 1.368 96 I HN 0.506 nan 8.210 nan 0.000 0.466 97 I N 6.540 127.167 120.570 0.095 0.000 2.359 97 I HA 0.183 4.352 4.170 -0.001 0.000 0.284 97 I C -0.203 175.975 176.117 0.102 0.000 1.018 97 I CA -0.532 60.843 61.300 0.124 0.000 1.173 97 I CB 1.087 39.259 38.000 0.286 0.000 1.326 97 I HN 0.586 nan 8.210 nan 0.000 0.462 98 E N 5.710 125.952 120.200 0.070 0.000 2.214 98 E HA 0.898 5.248 4.350 -0.001 0.000 0.274 98 E C -0.325 176.304 176.600 0.048 0.000 0.977 98 E CA -0.777 55.648 56.400 0.041 0.000 0.827 98 E CB 2.065 31.794 29.700 0.048 0.000 1.130 98 E HN 0.636 nan 8.360 nan 0.000 0.394 99 G N 1.369 110.175 108.800 0.010 0.000 2.473 99 G HA2 0.251 4.210 3.960 -0.001 0.000 0.298 99 G HA3 0.251 4.210 3.960 -0.001 0.000 0.298 99 G C -0.470 174.431 174.900 0.001 0.000 1.575 99 G CA -0.544 44.587 45.100 0.051 0.000 0.846 99 G HN 0.700 nan 8.290 nan 0.000 0.585 100 F N 0.137 120.029 119.950 -0.097 0.000 2.699 100 F HA 0.553 5.080 4.527 -0.001 0.000 0.298 100 F C 0.416 176.027 175.800 -0.315 0.000 1.154 100 F CA 0.062 57.987 58.000 -0.125 0.000 1.457 100 F CB 0.304 39.283 39.000 -0.034 0.000 1.106 100 F HN 0.217 nan 8.300 nan 0.000 0.585 101 L N 1.697 122.251 121.223 -1.115 0.000 2.489 101 L HA 0.400 4.740 4.340 -0.001 0.000 0.257 101 L C -0.423 176.113 176.870 -0.557 0.000 1.215 101 L CA -0.237 53.854 54.840 -1.248 0.000 0.915 101 L CB 1.193 42.328 42.059 -1.540 0.000 1.146 101 L HN 0.229 nan 8.230 nan 0.000 0.494 102 L N 0.672 121.740 121.223 -0.257 0.000 2.586 102 L HA 0.232 4.571 4.340 -0.001 0.000 0.204 102 L C 0.788 177.927 176.870 0.449 0.000 1.053 102 L CA 0.250 55.100 54.840 0.017 0.000 0.856 102 L CB -0.096 41.848 42.059 -0.192 0.000 1.192 102 L HN 0.264 nan 8.230 nan 0.000 0.484 103 F N 1.912 122.183 119.950 0.535 0.000 2.754 103 F HA 0.018 4.545 4.527 -0.001 0.000 0.303 103 F C 1.558 177.634 175.800 0.460 0.000 1.196 103 F CA -0.108 58.222 58.000 0.550 0.000 1.416 103 F CB -1.093 38.086 39.000 0.299 0.000 1.092 103 F HN 0.345 nan 8.300 nan 0.000 0.541 104 N N -1.358 117.710 118.700 0.613 0.000 2.159 104 N HA -0.050 4.689 4.740 -0.001 0.000 0.217 104 N C -0.406 175.316 175.510 0.354 0.000 1.223 104 N CA -0.170 53.133 53.050 0.421 0.000 0.896 104 N CB -0.370 38.383 38.487 0.444 0.000 1.064 104 N HN 0.210 nan 8.380 nan 0.000 0.518 105 Y N 3.083 123.530 120.300 0.245 0.000 2.518 105 Y HA 0.351 4.900 4.550 -0.000 0.000 0.344 105 Y C 1.149 177.132 175.900 0.138 0.000 0.982 105 Y CA -0.883 57.296 58.100 0.132 0.000 1.234 105 Y CB 0.829 39.331 38.460 0.070 0.000 1.114 105 Y HN -0.254 nan 8.280 nan 0.000 0.515 106 K N 4.656 124.955 120.400 -0.169 0.000 2.059 106 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 106 K C -0.759 175.680 176.600 -0.267 0.000 1.050 106 K CA 1.747 57.939 56.287 -0.158 0.000 0.927 106 K CB -1.613 30.791 32.500 -0.160 0.000 0.714 106 K HN 0.531 nan 8.250 nan 0.000 0.447 107 P HA -0.137 nan 4.420 nan 0.000 0.217 107 P C 1.393 178.522 177.300 -0.284 0.000 1.148 107 P CA 1.126 64.011 63.100 -0.358 0.000 0.834 107 P CB 0.004 31.456 31.700 -0.413 0.000 0.783 108 L N -1.496 119.576 121.223 -0.252 0.000 2.341 108 L HA -0.060 4.279 4.340 -0.001 0.000 0.214 108 L C 1.737 178.106 176.870 -0.835 0.000 1.115 108 L CA 0.739 55.255 54.840 -0.540 0.000 0.820 108 L CB -0.722 41.070 42.059 -0.445 0.000 0.944 108 L HN -0.096 nan 8.230 nan 0.000 0.452 109 D N -0.039 120.081 120.400 -0.467 0.000 2.172 109 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 109 D C 1.904 177.789 176.300 -0.692 0.000 0.999 109 D CA 2.026 55.644 54.000 -0.637 0.000 0.856 109 D CB -0.262 40.358 40.800 -0.300 0.000 0.934 109 D HN 0.337 nan 8.370 nan 0.000 0.453 110 T N -2.460 111.810 114.554 -0.473 0.000 3.235 110 T HA 0.270 4.619 4.350 -0.001 0.000 0.251 110 T C 1.598 176.080 174.700 -0.363 0.000 1.060 110 T CA -0.131 61.756 62.100 -0.354 0.000 0.949 110 T CB -0.215 68.516 68.868 -0.228 0.000 1.020 110 T HN 0.136 nan 8.240 nan 0.000 0.564 111 I N -1.660 118.593 120.570 -0.529 0.000 3.971 111 I HA 0.302 4.472 4.170 -0.001 0.000 0.303 111 I C 0.312 176.205 176.117 -0.373 0.000 1.233 111 I CA -0.862 60.161 61.300 -0.461 0.000 1.346 111 I CB 0.285 37.945 38.000 -0.566 0.000 1.273 111 I HN 0.268 nan 8.210 nan 0.000 0.448 112 W N 3.143 124.247 121.300 -0.328 0.000 2.314 112 W HA -0.059 4.600 4.660 -0.001 0.000 0.339 112 W C 1.304 177.602 176.519 -0.367 0.000 1.293 112 W CA -0.296 56.848 57.345 -0.335 0.000 1.288 112 W CB 0.129 29.326 29.460 -0.439 0.000 1.186 112 W HN 0.066 nan 8.180 nan 0.000 0.566 113 N N 1.192 119.808 118.700 -0.140 0.000 2.463 113 N HA 0.083 4.823 4.740 -0.001 0.000 0.183 113 N C -0.093 175.206 175.510 -0.351 0.000 1.064 113 N CA 0.410 53.205 53.050 -0.424 0.000 0.879 113 N CB 0.358 38.208 38.487 -1.062 0.000 1.148 113 N HN 0.284 nan 8.380 nan 0.000 0.451 114 R N -0.205 120.148 120.500 -0.246 0.000 2.535 114 R HA 0.381 4.721 4.340 -0.001 0.000 0.274 114 R C -1.687 174.451 176.300 -0.271 0.000 1.090 114 R CA -0.239 55.740 56.100 -0.202 0.000 0.930 114 R CB 1.398 31.693 30.300 -0.007 0.000 1.223 114 R HN -0.196 nan 8.270 nan 0.000 0.441 115 S N 2.957 118.377 115.700 -0.468 0.000 2.473 115 S HA 0.607 5.076 4.470 -0.001 0.000 0.307 115 S C -1.451 172.776 174.600 -0.621 0.000 1.094 115 S CA -0.582 57.307 58.200 -0.518 0.000 1.070 115 S CB 0.893 63.667 63.200 -0.709 0.000 1.019 115 S HN 0.423 nan 8.310 nan 0.000 0.480 116 Y N 1.156 121.481 120.300 0.041 0.000 2.462 116 Y HA 0.623 5.173 4.550 -0.001 0.000 0.346 116 Y C -0.816 175.189 175.900 0.175 0.000 0.976 116 Y CA -0.978 57.153 58.100 0.051 0.000 1.044 116 Y CB 1.507 39.998 38.460 0.052 0.000 1.230 116 Y HN 0.685 nan 8.280 nan 0.000 0.455 117 F N 4.242 124.225 119.950 0.055 0.000 2.553 117 F HA 0.563 5.090 4.527 -0.001 0.000 0.335 117 F C -1.512 174.361 175.800 0.122 0.000 1.148 117 F CA -0.899 57.136 58.000 0.057 0.000 0.963 117 F CB 0.748 39.627 39.000 -0.202 0.000 1.217 117 F HN 0.348 nan 8.300 nan 0.000 0.441 118 L N 5.576 126.661 121.223 -0.229 0.000 2.319 118 L HA 0.434 4.773 4.340 -0.001 0.000 0.280 118 L C 0.018 176.880 176.870 -0.014 0.000 1.099 118 L CA -0.030 54.775 54.840 -0.058 0.000 0.828 118 L CB 1.211 43.219 42.059 -0.085 0.000 1.150 118 L HN 0.569 nan 8.230 nan 0.000 0.442 119 T N 4.226 118.904 114.554 0.206 0.000 2.807 119 T HA 0.642 4.991 4.350 -0.001 0.000 0.279 119 T C -0.799 174.020 174.700 0.199 0.000 0.993 119 T CA -0.339 61.937 62.100 0.294 0.000 0.970 119 T CB 1.890 71.007 68.868 0.414 0.000 0.950 119 T HN 0.236 nan 8.240 nan 0.000 0.441 120 I N 4.149 124.835 120.570 0.193 0.000 2.686 120 I HA 0.541 4.711 4.170 -0.001 0.000 0.295 120 I C -2.541 173.716 176.117 0.233 0.000 1.114 120 I CA -2.428 58.967 61.300 0.159 0.000 1.038 120 I CB 2.126 40.183 38.000 0.095 0.000 1.238 120 I HN 0.393 nan 8.210 nan 0.000 0.420 121 P HA 0.118 nan 4.420 nan 0.000 0.272 121 P C 0.010 177.384 177.300 0.124 0.000 1.230 121 P CA 0.094 63.313 63.100 0.199 0.000 0.788 121 P CB 0.299 32.072 31.700 0.121 0.000 0.949 122 Y N 2.167 122.422 120.300 -0.076 0.000 2.114 122 Y HA -0.326 4.223 4.550 -0.001 0.000 0.282 122 Y C 1.703 177.407 175.900 -0.326 0.000 1.165 122 Y CA 2.091 59.855 58.100 -0.559 0.000 1.148 122 Y CB -0.315 37.737 38.460 -0.681 0.000 0.972 122 Y HN 0.372 nan 8.280 nan 0.000 0.504 123 E N 0.053 120.098 120.200 -0.257 0.000 2.072 123 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 123 E C 2.034 178.459 176.600 -0.292 0.000 0.985 123 E CA 1.341 57.559 56.400 -0.304 0.000 0.801 123 E CB -0.355 29.300 29.700 -0.075 0.000 0.750 123 E HN 0.492 nan 8.360 nan 0.000 0.452 124 E N 0.525 120.622 120.200 -0.171 0.000 2.047 124 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 124 E C 2.009 178.505 176.600 -0.174 0.000 0.987 124 E CA 1.177 57.499 56.400 -0.129 0.000 0.799 124 E CB -0.760 28.914 29.700 -0.044 0.000 0.752 124 E HN 0.335 nan 8.360 nan 0.000 0.449 125 C N 0.735 119.941 119.300 -0.158 0.000 2.413 125 C HA -0.067 4.393 4.460 -0.001 0.000 0.276 125 C C 2.648 177.412 174.990 -0.376 0.000 1.248 125 C CA 1.607 60.557 59.018 -0.113 0.000 1.742 125 C CB -0.959 26.863 27.740 0.135 0.000 2.017 125 C HN 0.501 nan 8.230 nan 0.000 0.481 126 K N 0.105 120.044 120.400 -0.768 0.000 2.097 126 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 126 K C 2.558 178.724 176.600 -0.723 0.000 1.050 126 K CA 1.266 56.731 56.287 -1.370 0.000 0.938 126 K CB -0.389 31.269 32.500 -1.403 0.000 0.718 126 K HN 0.554 nan 8.250 nan 0.000 0.442 127 R N 0.596 120.824 120.500 -0.453 0.000 2.061 127 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 127 R C 2.319 178.498 176.300 -0.202 0.000 1.140 127 R CA 1.537 57.473 56.100 -0.273 0.000 0.940 127 R CB -0.094 30.089 30.300 -0.196 0.000 0.839 127 R HN 0.144 nan 8.270 nan 0.000 0.429 128 R N -0.065 120.334 120.500 -0.168 0.000 2.103 128 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 128 R C 2.454 178.708 176.300 -0.076 0.000 1.142 128 R CA 1.888 57.928 56.100 -0.099 0.000 0.960 128 R CB -0.420 29.840 30.300 -0.067 0.000 0.858 128 R HN 0.147 nan 8.270 nan 0.000 0.439 129 R N 1.243 121.672 120.500 -0.118 0.000 2.103 129 R HA -0.129 4.211 4.340 -0.001 0.000 0.242 129 R C 2.098 178.400 176.300 0.005 0.000 1.142 129 R CA 2.130 58.209 56.100 -0.034 0.000 0.960 129 R CB -0.333 29.859 30.300 -0.181 0.000 0.858 129 R HN 0.276 nan 8.270 nan 0.000 0.439 130 S N -1.513 114.122 115.700 -0.108 0.000 2.607 130 S HA -0.064 4.406 4.470 -0.001 0.000 0.224 130 S C 1.366 175.944 174.600 -0.037 0.000 0.969 130 S CA 0.829 58.988 58.200 -0.068 0.000 0.927 130 S CB -0.255 62.872 63.200 -0.121 0.000 0.772 130 S HN 0.538 nan 8.310 nan 0.000 0.533 131 T N -1.378 113.154 114.554 -0.037 0.000 3.105 131 T HA 0.335 4.684 4.350 -0.001 0.000 0.253 131 T C 0.333 175.004 174.700 -0.050 0.000 1.047 131 T CA -0.630 61.443 62.100 -0.044 0.000 0.944 131 T CB -0.152 68.683 68.868 -0.054 0.000 1.016 131 T HN 0.374 nan 8.240 nan 0.000 0.544 132 R N 0.924 121.409 120.500 -0.026 0.000 2.480 132 R HA 0.598 4.937 4.340 -0.001 0.000 0.306 132 R C -1.601 174.649 176.300 -0.083 0.000 0.958 132 R CA -0.628 55.397 56.100 -0.126 0.000 0.861 132 R CB 1.795 31.957 30.300 -0.230 0.000 1.171 132 R HN 0.114 nan 8.270 nan 0.000 0.445 133 V N 6.093 125.916 119.914 -0.152 0.000 2.368 133 V HA 0.251 4.371 4.120 -0.001 0.000 0.266 133 V C -0.465 175.530 176.094 -0.166 0.000 1.045 133 V CA -0.436 61.820 62.300 -0.073 0.000 0.899 133 V CB 0.169 31.949 31.823 -0.072 0.000 1.006 133 V HN 0.633 nan 8.190 nan 0.000 0.470 134 Y N 2.789 123.015 120.300 -0.123 0.000 2.340 134 Y HA 0.587 5.136 4.550 -0.001 0.000 0.327 134 Y C 0.517 176.307 175.900 -0.183 0.000 1.321 134 Y CA -0.676 57.320 58.100 -0.174 0.000 1.433 134 Y CB 0.807 39.134 38.460 -0.223 0.000 1.373 134 Y HN 0.539 nan 8.280 nan 0.000 0.538 135 Q N 2.756 122.516 119.800 -0.066 0.000 2.337 135 Q HA 0.391 4.730 4.340 -0.001 0.000 0.260 135 Q C -2.917 172.985 176.000 -0.162 0.000 0.982 135 Q CA -2.085 53.656 55.803 -0.103 0.000 0.734 135 Q CB 1.045 29.730 28.738 -0.089 0.000 1.272 135 Q HN 0.368 nan 8.270 nan 0.000 0.461 136 P HA 0.304 nan 4.420 nan 0.000 0.270 136 P C -2.565 174.644 177.300 -0.153 0.000 1.223 136 P CA -1.171 61.856 63.100 -0.121 0.000 0.785 136 P CB 0.060 31.712 31.700 -0.081 0.000 0.923 137 P HA 0.105 nan 4.420 nan 0.000 0.275 137 P C -0.586 176.616 177.300 -0.164 0.000 1.228 137 P CA 0.075 63.129 63.100 -0.077 0.000 0.786 137 P CB 0.191 31.866 31.700 -0.043 0.000 0.927 138 D N 0.986 121.305 120.400 -0.134 0.000 2.472 138 D HA 0.024 4.663 4.640 -0.001 0.000 0.248 138 D C 0.855 177.118 176.300 -0.061 0.000 1.174 138 D CA 0.571 54.465 54.000 -0.177 0.000 0.883 138 D CB 0.198 41.018 40.800 0.033 0.000 1.149 138 D HN 0.303 nan 8.370 nan 0.000 0.488 139 S N 2.691 118.339 115.700 -0.086 0.000 2.617 139 S HA 0.331 4.801 4.470 -0.001 0.000 0.255 139 S C -2.457 172.269 174.600 0.209 0.000 1.318 139 S CA -1.187 57.062 58.200 0.082 0.000 0.978 139 S CB 0.367 63.656 63.200 0.148 0.000 0.961 139 S HN 0.092 nan 8.310 nan 0.000 0.582 140 P HA 0.314 nan 4.420 nan 0.000 0.271 140 P C 0.739 178.222 177.300 0.305 0.000 1.233 140 P CA 1.067 64.283 63.100 0.192 0.000 0.764 140 P CB 0.256 32.032 31.700 0.126 0.000 0.825 141 G N 2.592 111.562 108.800 0.283 0.000 2.153 141 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.252 141 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.252 141 G C 0.757 175.854 174.900 0.328 0.000 0.994 141 G CA 0.233 45.521 45.100 0.313 0.000 0.698 141 G HN 0.511 nan 8.290 nan 0.000 0.521 142 Y N -0.203 120.204 120.300 0.178 0.000 2.242 142 Y HA 0.121 4.670 4.550 -0.001 0.000 0.291 142 Y C 2.294 178.137 175.900 -0.095 0.000 1.137 142 Y CA 2.057 60.123 58.100 -0.057 0.000 1.181 142 Y CB -0.397 38.092 38.460 0.049 0.000 0.989 142 Y HN 0.352 nan 8.280 nan 0.000 0.527 143 F N 1.112 121.031 119.950 -0.050 0.000 2.075 143 F HA -0.221 4.306 4.527 -0.001 0.000 0.297 143 F C 2.140 177.929 175.800 -0.018 0.000 1.113 143 F CA 2.354 60.312 58.000 -0.071 0.000 1.218 143 F CB -0.542 38.450 39.000 -0.013 0.000 0.984 143 F HN 0.052 nan 8.300 nan 0.000 0.472 144 D N -0.476 119.948 120.400 0.040 0.000 2.183 144 D HA -0.061 4.579 4.640 -0.001 0.000 0.203 144 D C 2.337 178.598 176.300 -0.065 0.000 0.969 144 D CA 1.345 55.363 54.000 0.030 0.000 0.842 144 D CB -0.633 40.274 40.800 0.177 0.000 0.957 144 D HN 0.478 nan 8.370 nan 0.000 0.484 145 G N -1.001 107.690 108.800 -0.182 0.000 2.494 145 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 145 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 145 G C 1.350 175.942 174.900 -0.514 0.000 1.140 145 G CA 0.592 45.517 45.100 -0.292 0.000 0.801 145 G HN 0.308 nan 8.290 nan 0.000 0.536 146 H N -1.911 116.658 119.070 -0.835 0.000 2.089 146 H HA 0.206 4.761 4.556 -0.001 0.000 0.206 146 H C 2.290 177.313 175.328 -0.508 0.000 0.872 146 H CA 0.577 56.199 56.048 -0.710 0.000 0.979 146 H CB 0.097 29.223 29.762 -1.061 0.000 1.266 146 H HN -0.063 nan 8.280 nan 0.000 0.389 147 V N 0.907 120.438 119.914 -0.637 0.000 2.233 147 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 147 V C 2.299 178.194 176.094 -0.332 0.000 1.050 147 V CA 2.248 64.282 62.300 -0.444 0.000 1.010 147 V CB -0.755 30.888 31.823 -0.299 0.000 0.637 147 V HN 0.576 nan 8.190 nan 0.000 0.444 148 W N 1.097 121.985 121.300 -0.686 0.000 2.379 148 W HA -0.014 4.646 4.660 -0.000 0.000 0.307 148 W C -1.080 175.354 176.519 -0.143 0.000 1.200 148 W CA 0.700 57.814 57.345 -0.385 0.000 1.297 148 W CB -1.039 28.175 29.460 -0.409 0.000 1.140 148 W HN 0.286 nan 8.180 nan 0.000 0.507 152 L N 1.765 122.604 121.223 -0.639 0.000 2.131 152 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 152 L C 2.333 178.985 176.870 -0.363 0.000 1.092 152 L CA 2.149 56.631 54.840 -0.596 0.000 0.759 152 L CB -0.317 41.500 42.059 -0.404 0.000 0.903 152 L HN 0.264 nan 8.230 nan 0.000 0.435 153 K N -0.523 119.738 120.400 -0.231 0.000 2.155 153 K HA -0.232 4.088 4.320 -0.001 0.000 0.203 153 K C 2.272 178.828 176.600 -0.074 0.000 1.052 153 K CA 1.135 57.347 56.287 -0.125 0.000 0.948 153 K CB -0.134 32.320 32.500 -0.077 0.000 0.728 153 K HN 0.154 nan 8.250 nan 0.000 0.448 154 Y N 1.325 121.486 120.300 -0.231 0.000 2.184 154 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 154 Y C 1.959 177.723 175.900 -0.227 0.000 1.129 154 Y CA 1.155 59.151 58.100 -0.173 0.000 1.144 154 Y CB -0.087 38.309 38.460 -0.106 0.000 0.995 154 Y HN -0.049 nan 8.280 nan 0.000 0.513 155 R N 0.748 120.937 120.500 -0.518 0.000 2.103 155 R HA -0.231 4.109 4.340 -0.001 0.000 0.242 155 R C 2.315 178.360 176.300 -0.425 0.000 1.142 155 R CA 1.838 57.570 56.100 -0.614 0.000 0.960 155 R CB -1.043 28.888 30.300 -0.616 0.000 0.858 155 R HN 0.572 nan 8.270 nan 0.000 0.439 156 Q N 0.518 120.133 119.800 -0.308 0.000 2.050 156 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 156 Q C 0.232 176.125 176.000 -0.178 0.000 0.980 156 Q CA 1.136 56.811 55.803 -0.213 0.000 0.840 156 Q CB 0.178 28.821 28.738 -0.160 0.000 0.898 156 Q HN 0.440 nan 8.270 nan 0.000 0.424 160 D N 1.153 121.459 120.400 -0.158 0.000 2.249 160 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 160 D C 0.746 176.949 176.300 -0.162 0.000 0.962 160 D CA 0.253 54.180 54.000 -0.122 0.000 0.860 160 D CB 0.629 41.387 40.800 -0.070 0.000 0.955 160 D HN 0.277 nan 8.370 nan 0.000 0.505 161 I N 2.654 123.055 120.570 -0.281 0.000 3.184 161 I HA -0.196 3.974 4.170 -0.001 0.000 0.333 161 I C 1.982 177.878 176.117 -0.367 0.000 1.214 161 I CA 0.692 61.680 61.300 -0.520 0.000 1.465 161 I CB 0.552 37.998 38.000 -0.922 0.000 1.308 161 I HN 0.101 nan 8.210 nan 0.000 0.525 162 T N 2.640 117.084 114.554 -0.184 0.000 3.040 162 T HA 0.001 4.350 4.350 -0.001 0.000 0.252 162 T C 0.343 175.065 174.700 0.037 0.000 1.064 162 T CA -0.454 61.640 62.100 -0.010 0.000 1.110 162 T CB -0.050 68.891 68.868 0.121 0.000 0.921 162 T HN 0.699 nan 8.240 nan 0.000 0.480 163 W N 1.402 122.659 121.300 -0.071 0.000 2.030 163 W HA 0.669 5.328 4.660 -0.001 0.000 0.412 163 W C 0.039 176.481 176.519 -0.129 0.000 1.715 163 W CA -1.225 56.067 57.345 -0.089 0.000 1.895 163 W CB 0.447 29.858 29.460 -0.080 0.000 1.381 163 W HN -0.004 nan 8.180 nan 0.000 0.717 164 E N 0.969 121.208 120.200 0.065 0.000 2.115 164 E HA 0.351 4.701 4.350 -0.001 0.000 0.282 164 E C -1.517 174.957 176.600 -0.209 0.000 0.987 164 E CA -0.587 55.747 56.400 -0.109 0.000 0.797 164 E CB 1.301 30.981 29.700 -0.033 0.000 1.086 164 E HN 0.407 nan 8.360 nan 0.000 0.397 165 V N 5.289 124.970 119.914 -0.388 0.000 2.398 165 V HA 0.184 4.304 4.120 -0.001 0.000 0.286 165 V C -0.076 175.779 176.094 -0.398 0.000 1.026 165 V CA -0.811 61.170 62.300 -0.532 0.000 0.868 165 V CB 1.738 33.075 31.823 -0.809 0.000 0.982 165 V HN 0.512 nan 8.190 nan 0.000 0.443 166 V N 6.279 125.981 119.914 -0.354 0.000 2.389 166 V HA 0.264 4.383 4.120 -0.001 0.000 0.264 166 V C -0.428 175.633 176.094 -0.055 0.000 1.049 166 V CA -0.483 61.749 62.300 -0.114 0.000 0.932 166 V CB 0.105 31.895 31.823 -0.055 0.000 1.011 166 V HN 0.675 nan 8.190 nan 0.000 0.475 167 Y N 5.438 125.814 120.300 0.126 0.000 2.335 167 Y HA 0.488 5.037 4.550 -0.001 0.000 0.331 167 Y C 0.381 176.403 175.900 0.203 0.000 1.094 167 Y CA -0.248 57.975 58.100 0.206 0.000 1.253 167 Y CB 0.655 39.206 38.460 0.151 0.000 1.203 167 Y HN 0.422 nan 8.280 nan 0.000 0.508 168 L N 2.987 124.404 121.223 0.323 0.000 2.342 168 L HA 0.376 4.716 4.340 -0.001 0.000 0.271 168 L C -0.470 176.526 176.870 0.210 0.000 1.008 168 L CA -1.098 53.878 54.840 0.228 0.000 0.818 168 L CB 1.569 43.729 42.059 0.169 0.000 1.296 168 L HN 0.491 nan 8.230 nan 0.000 0.427 169 D N 1.377 121.872 120.400 0.158 0.000 2.393 169 D HA 0.149 4.789 4.640 -0.001 0.000 0.232 169 D C 0.996 177.357 176.300 0.103 0.000 1.192 169 D CA -0.066 54.014 54.000 0.135 0.000 0.882 169 D CB 1.864 42.730 40.800 0.109 0.000 1.038 169 D HN 0.708 nan 8.370 nan 0.000 0.499 170 G N 2.331 111.191 108.800 0.101 0.000 2.625 170 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.214 170 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.214 170 G C 1.419 176.352 174.900 0.055 0.000 1.132 170 G CA 1.171 46.312 45.100 0.068 0.000 0.782 170 G HN 0.565 nan 8.290 nan 0.000 0.538 171 T N -1.670 112.922 114.554 0.062 0.000 3.043 171 T HA 0.196 4.545 4.350 -0.001 0.000 0.263 171 T C 1.316 176.040 174.700 0.041 0.000 1.094 171 T CA 0.096 62.225 62.100 0.047 0.000 1.127 171 T CB 0.140 69.039 68.868 0.051 0.000 0.905 171 T HN 0.171 nan 8.240 nan 0.000 0.490 172 K N 1.811 122.241 120.400 0.049 0.000 2.229 172 K HA 0.223 4.543 4.320 -0.001 0.000 0.250 172 K C 0.614 177.236 176.600 0.037 0.000 1.016 172 K CA -0.144 56.170 56.287 0.044 0.000 0.866 172 K CB 0.114 32.645 32.500 0.053 0.000 1.028 172 K HN 0.270 nan 8.250 nan 0.000 0.514 173 S N 0.255 115.976 115.700 0.035 0.000 2.566 173 S HA -0.085 4.385 4.470 -0.001 0.000 0.280 173 S C 1.217 175.840 174.600 0.037 0.000 1.343 173 S CA 0.019 58.237 58.200 0.030 0.000 1.036 173 S CB 0.835 64.054 63.200 0.031 0.000 0.866 173 S HN 0.654 nan 8.310 nan 0.000 0.526 174 E N 1.867 122.083 120.200 0.027 0.000 2.106 174 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 174 E C 1.712 178.347 176.600 0.059 0.000 0.984 174 E CA 1.633 58.050 56.400 0.028 0.000 0.806 174 E CB -0.104 29.596 29.700 -0.001 0.000 0.750 174 E HN 0.924 nan 8.360 nan 0.000 0.458 175 E N -0.074 120.161 120.200 0.058 0.000 2.216 175 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 175 E C 1.437 178.127 176.600 0.151 0.000 0.988 175 E CA 1.159 57.630 56.400 0.118 0.000 0.834 175 E CB -0.030 29.712 29.700 0.069 0.000 0.772 175 E HN 0.135 nan 8.360 nan 0.000 0.479 176 D N 0.928 121.379 120.400 0.086 0.000 2.144 176 D HA -0.066 4.573 4.640 -0.001 0.000 0.200 176 D C 1.877 178.212 176.300 0.059 0.000 0.978 176 D CA 0.841 54.879 54.000 0.063 0.000 0.833 176 D CB -0.020 40.808 40.800 0.047 0.000 0.961 176 D HN 0.199 nan 8.370 nan 0.000 0.470 177 L N -0.395 120.872 121.223 0.074 0.000 2.072 177 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 177 L C 2.185 179.088 176.870 0.056 0.000 1.079 177 L CA 0.550 55.424 54.840 0.057 0.000 0.752 177 L CB -0.327 41.767 42.059 0.059 0.000 0.906 177 L HN 0.030 nan 8.230 nan 0.000 0.436 178 F N 0.824 120.749 119.950 -0.042 0.000 2.095 178 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 178 F C 2.119 177.906 175.800 -0.021 0.000 1.104 178 F CA 1.625 59.590 58.000 -0.058 0.000 1.232 178 F CB -0.378 38.568 39.000 -0.090 0.000 0.987 178 F HN -0.120 nan 8.300 nan 0.000 0.475 179 L N 0.083 121.151 121.223 -0.259 0.000 2.056 179 L HA -0.226 4.114 4.340 -0.001 0.000 0.207 179 L C 2.713 179.493 176.870 -0.151 0.000 1.078 179 L CA 1.809 56.479 54.840 -0.284 0.000 0.749 179 L CB -0.882 41.130 42.059 -0.079 0.000 0.901 179 L HN 0.317 nan 8.230 nan 0.000 0.433 180 Q N -0.127 119.624 119.800 -0.081 0.000 2.124 180 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 180 Q C 2.122 178.088 176.000 -0.057 0.000 0.977 180 Q CA 1.854 57.636 55.803 -0.036 0.000 0.850 180 Q CB 0.114 28.855 28.738 0.006 0.000 0.901 180 Q HN 0.363 nan 8.270 nan 0.000 0.429 181 V N -0.077 119.751 119.914 -0.144 0.000 2.407 181 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 181 V C 1.922 177.940 176.094 -0.127 0.000 1.041 181 V CA 1.669 63.821 62.300 -0.246 0.000 1.040 181 V CB -0.820 30.712 31.823 -0.485 0.000 0.671 181 V HN 0.457 nan 8.190 nan 0.000 0.455 182 Y N 1.284 121.363 120.300 -0.369 0.000 2.151 182 Y HA -0.304 4.246 4.550 -0.001 0.000 0.284 182 Y C 2.616 178.391 175.900 -0.210 0.000 1.166 182 Y CA 2.161 60.036 58.100 -0.374 0.000 1.163 182 Y CB 0.136 38.138 38.460 -0.764 0.000 0.974 182 Y HN 0.366 nan 8.280 nan 0.000 0.511 183 E N -0.380 119.719 120.200 -0.169 0.000 2.031 183 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 183 E C 1.823 178.348 176.600 -0.125 0.000 0.994 183 E CA 1.294 57.592 56.400 -0.169 0.000 0.800 183 E CB -0.307 29.347 29.700 -0.077 0.000 0.752 183 E HN 0.412 nan 8.360 nan 0.000 0.447 184 D N 0.544 120.922 120.400 -0.037 0.000 2.158 184 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 184 D C 1.705 178.034 176.300 0.048 0.000 0.995 184 D CA 0.716 54.745 54.000 0.048 0.000 0.846 184 D CB 0.003 40.905 40.800 0.171 0.000 0.941 184 D HN 0.006 nan 8.370 nan 0.000 0.456 185 L N 0.120 121.345 121.223 0.004 0.000 2.291 185 L HA 0.062 4.402 4.340 -0.001 0.000 0.214 185 L C 2.015 178.777 176.870 -0.180 0.000 1.120 185 L CA 0.889 55.716 54.840 -0.021 0.000 0.799 185 L CB -0.159 41.902 42.059 0.003 0.000 0.925 185 L HN 0.220 nan 8.230 nan 0.000 0.446 186 I N -2.115 118.320 120.570 -0.225 0.000 3.265 186 I HA -0.076 4.093 4.170 -0.001 0.000 0.282 186 I C 1.181 177.208 176.117 -0.151 0.000 1.207 186 I CA 0.227 61.385 61.300 -0.237 0.000 1.449 186 I CB -0.044 37.769 38.000 -0.312 0.000 1.121 186 I HN 0.176 nan 8.210 nan 0.000 0.442 187 Q N 0.951 120.688 119.800 -0.105 0.000 2.253 187 Q HA 0.060 4.400 4.340 -0.001 0.000 0.210 187 Q C 0.912 176.899 176.000 -0.021 0.000 0.907 187 Q CA 0.273 56.044 55.803 -0.053 0.000 0.948 187 Q CB 0.400 29.121 28.738 -0.029 0.000 1.033 187 Q HN 0.358 nan 8.270 nan 0.000 0.471 188 E N -0.709 119.463 120.200 -0.047 0.000 2.583 188 E HA 0.106 4.456 4.350 -0.001 0.000 0.204 188 E C 1.353 177.885 176.600 -0.113 0.000 0.860 188 E CA 0.159 56.559 56.400 0.001 0.000 1.473 188 E CB 0.357 30.129 29.700 0.120 0.000 1.469 188 E HN 0.268 nan 8.360 nan 0.000 0.788 189 L N 1.032 122.105 121.223 -0.250 0.000 2.418 189 L HA 0.114 4.454 4.340 -0.001 0.000 0.218 189 L C 2.307 179.093 176.870 -0.141 0.000 1.125 189 L CA 0.682 55.348 54.840 -0.289 0.000 0.835 189 L CB -0.230 41.630 42.059 -0.331 0.000 0.953 189 L HN 0.033 nan 8.230 nan 0.000 0.454 190 A N 0.366 123.123 122.820 -0.104 0.000 1.930 190 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 190 A C 1.880 179.442 177.584 -0.037 0.000 1.175 190 A CA 1.191 53.189 52.037 -0.065 0.000 0.627 190 A CB -0.196 18.771 19.000 -0.055 0.000 0.815 190 A HN 0.296 nan 8.150 nan 0.000 0.443 191 K N 0.138 120.523 120.400 -0.025 0.000 2.627 191 K HA 0.116 4.435 4.320 -0.001 0.000 0.212 191 K C -0.175 176.433 176.600 0.013 0.000 1.041 191 K CA 0.046 56.334 56.287 0.003 0.000 1.205 191 K CB 0.106 32.619 32.500 0.023 0.000 0.936 191 K HN 0.459 nan 8.250 nan 0.000 0.489 192 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 192 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 192 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 192 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481