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 1ft4_1_A DATA FIRST_RESID 11 DATA SEQUENCE MDSVcPQGKY IHPQNNSIcc TKcHKGTYLY NDcPGPGQDT DcREcESGSF DATA SEQUENCE TASENHLRHc LScSKcRKEM GQVEISScTV DRDTVcGcRK NQYRHYWSEN DATA SEQUENCE LFQcFNcSLc LNGTVHLScQ EKQNTVcTcH AGFFLRENEc 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.303 176.300 0.005 0.000 1.140 11 M CA 0.000 55.303 55.300 0.005 0.000 0.988 11 M CB 0.000 32.602 32.600 0.004 0.000 1.302 12 D N 1.054 121.457 120.400 0.004 0.000 4.847 12 D HA 0.187 4.817 4.640 -0.017 0.000 0.237 12 D C -0.621 175.684 176.300 0.008 0.000 1.164 12 D CA 1.673 55.677 54.000 0.006 0.000 1.196 12 D CB -0.459 40.345 40.800 0.006 0.000 0.717 12 D HN 1.014 nan 8.370 nan 0.000 0.348 13 S N -0.790 114.915 115.700 0.008 0.000 2.680 13 S HA 0.737 5.197 4.470 -0.017 0.000 0.276 13 S C -0.144 174.463 174.600 0.010 0.000 1.189 13 S CA -0.268 57.938 58.200 0.011 0.000 0.909 13 S CB 1.604 64.809 63.200 0.009 0.000 1.227 13 S HN 0.264 nan 8.310 nan 0.000 0.501 14 V N -0.404 119.516 119.914 0.011 0.000 5.704 14 V HA 0.389 4.498 4.120 -0.017 0.000 0.094 14 V C 0.375 176.470 176.094 0.001 0.000 0.856 14 V CA -0.418 61.886 62.300 0.007 0.000 1.342 14 V CB -0.541 31.289 31.823 0.012 0.000 2.430 14 V HN 0.989 nan 8.190 nan 0.000 0.384 15 c N 3.076 121.675 118.600 -0.003 0.000 2.867 15 c HA 0.276 4.836 4.570 -0.017 0.000 0.385 15 c C -1.540 172.552 174.090 0.004 0.000 1.270 15 c CA 0.154 56.477 56.329 -0.009 0.000 2.000 15 c CB -1.164 41.335 42.510 -0.018 0.000 2.664 15 c HN 0.635 nan 8.230 nan 0.000 0.730 16 P HA 0.247 nan 4.420 nan 0.000 0.314 16 P C -1.378 175.935 177.300 0.022 0.000 1.306 16 P CA -0.467 62.639 63.100 0.011 0.000 0.782 16 P CB 0.212 31.915 31.700 0.006 0.000 1.337 17 Q N -0.158 119.657 119.800 0.024 0.000 2.256 17 Q HA 0.338 4.668 4.340 -0.017 0.000 0.281 17 Q C 0.926 176.949 176.000 0.040 0.000 1.162 17 Q CA 1.843 57.666 55.803 0.033 0.000 0.943 17 Q CB -1.461 27.294 28.738 0.028 0.000 1.195 17 Q HN 0.804 nan 8.270 nan 0.000 0.403 18 G N 2.928 111.760 108.800 0.053 0.000 2.192 18 G HA2 -0.193 3.757 3.960 -0.017 0.000 0.193 18 G HA3 -0.193 3.757 3.960 -0.017 0.000 0.193 18 G C -0.307 174.635 174.900 0.070 0.000 0.999 18 G CA -0.064 45.073 45.100 0.062 0.000 0.659 18 G HN 0.505 nan 8.290 nan 0.000 0.503 19 K N -0.328 120.114 120.400 0.069 0.000 2.435 19 K HA 0.702 5.011 4.320 -0.017 0.000 0.251 19 K C -0.349 176.322 176.600 0.118 0.000 0.954 19 K CA -1.027 55.304 56.287 0.074 0.000 0.820 19 K CB 1.603 34.103 32.500 -0.001 0.000 1.292 19 K HN 0.392 nan 8.250 nan 0.000 0.436 20 Y N 1.078 121.293 120.300 -0.142 0.000 2.534 20 Y HA 0.605 5.143 4.550 -0.019 0.000 0.329 20 Y C 0.069 175.847 175.900 -0.204 0.000 1.154 20 Y CA -1.637 56.300 58.100 -0.272 0.000 1.192 20 Y CB 0.644 38.690 38.460 -0.689 0.000 1.275 20 Y HN 0.406 nan 8.280 nan 0.000 0.491 21 I N 1.795 122.346 120.570 -0.031 0.000 2.612 21 I HA 0.280 4.439 4.170 -0.017 0.000 0.295 21 I C -0.184 175.875 176.117 -0.098 0.000 1.011 21 I CA -0.324 60.922 61.300 -0.091 0.000 1.326 21 I CB 0.813 38.803 38.000 -0.016 0.000 1.427 21 I HN 0.890 nan 8.210 nan 0.000 0.537 22 H N 7.071 126.005 119.070 -0.226 0.000 2.707 22 H HA 0.250 4.793 4.556 -0.021 0.000 0.359 22 H C -1.859 173.447 175.328 -0.036 0.000 1.113 22 H CA -1.247 54.686 56.048 -0.192 0.000 1.422 22 H CB 1.557 31.209 29.762 -0.184 0.000 1.443 22 H HN 0.424 nan 8.280 nan 0.000 0.591 23 P HA -0.111 nan 4.420 nan 0.000 0.221 23 P C 0.478 177.891 177.300 0.188 0.000 1.145 23 P CA 1.227 64.421 63.100 0.158 0.000 0.795 23 P CB 0.635 32.402 31.700 0.112 0.000 0.775 24 Q N -0.884 119.113 119.800 0.328 0.000 2.490 24 Q HA 0.116 4.446 4.340 -0.017 0.000 0.190 24 Q C 0.751 176.719 176.000 -0.054 0.000 0.969 24 Q CA 0.363 56.213 55.803 0.077 0.000 0.844 24 Q CB -0.937 27.780 28.738 -0.035 0.000 1.050 24 Q HN 0.004 nan 8.270 nan 0.000 0.601 25 N N 1.463 120.021 118.700 -0.237 0.000 2.402 25 N HA 0.000 4.730 4.740 -0.017 0.000 0.259 25 N C -0.607 174.851 175.510 -0.087 0.000 1.167 25 N CA 0.130 53.071 53.050 -0.181 0.000 0.949 25 N CB 0.126 38.462 38.487 -0.252 0.000 1.212 25 N HN 0.141 nan 8.380 nan 0.000 0.493 26 N N 1.569 120.241 118.700 -0.047 0.000 2.535 26 N HA 0.063 4.793 4.740 -0.017 0.000 0.203 26 N C -0.734 174.755 175.510 -0.034 0.000 1.301 26 N CA 0.204 53.240 53.050 -0.022 0.000 0.859 26 N CB 0.186 38.667 38.487 -0.010 0.000 1.055 26 N HN 0.319 nan 8.380 nan 0.000 0.457 27 S N -0.462 115.206 115.700 -0.054 0.000 2.949 27 S HA 0.313 4.773 4.470 -0.017 0.000 0.246 27 S C -0.281 174.275 174.600 -0.074 0.000 0.899 27 S CA -0.496 57.671 58.200 -0.055 0.000 1.091 27 S CB 0.408 63.580 63.200 -0.047 0.000 1.199 27 S HN 0.160 nan 8.310 nan 0.000 0.507 28 I N 1.514 122.031 120.570 -0.088 0.000 2.428 28 I HA 0.422 4.582 4.170 -0.017 0.000 0.296 28 I C -0.200 175.855 176.117 -0.104 0.000 0.985 28 I CA -0.403 60.840 61.300 -0.095 0.000 1.260 28 I CB 1.270 39.202 38.000 -0.113 0.000 1.389 28 I HN 0.282 nan 8.210 nan 0.000 0.484 29 c N 4.351 122.874 118.600 -0.129 0.000 2.562 29 c HA 0.694 5.254 4.570 -0.017 0.000 0.332 29 c C -0.395 173.545 174.090 -0.251 0.000 1.201 29 c CA -0.710 55.500 56.329 -0.199 0.000 1.803 29 c CB 1.111 43.547 42.510 -0.123 0.000 2.328 29 c HN 0.756 nan 8.230 nan 0.000 0.500 30 c N 1.513 119.859 118.600 -0.424 0.000 2.698 30 c HA 0.674 5.234 4.570 -0.017 0.000 0.309 30 c C 0.483 174.512 174.090 -0.102 0.000 1.186 30 c CA -0.536 55.580 56.329 -0.354 0.000 1.474 30 c CB 1.462 43.543 42.510 -0.714 0.000 2.020 30 c HN 1.033 nan 8.230 nan 0.000 0.474 31 T N 0.778 115.322 114.554 -0.016 0.000 2.906 31 T HA 0.152 4.492 4.350 -0.017 0.000 0.320 31 T C -0.263 174.524 174.700 0.144 0.000 1.088 31 T CA -0.116 62.009 62.100 0.041 0.000 1.120 31 T CB 0.263 69.117 68.868 -0.023 0.000 1.000 31 T HN 0.621 nan 8.240 nan 0.000 0.550 32 K N 0.477 120.935 120.400 0.097 0.000 2.185 32 K HA 0.339 4.649 4.320 -0.017 0.000 0.271 32 K C 0.014 176.583 176.600 -0.050 0.000 1.013 32 K CA -0.767 55.563 56.287 0.072 0.000 0.943 32 K CB 0.573 33.117 32.500 0.075 0.000 0.998 32 K HN 0.662 nan 8.250 nan 0.000 0.468 33 c N 3.435 122.010 118.600 -0.041 0.000 2.642 33 c HA 0.032 4.592 4.570 -0.017 0.000 0.420 33 c C 0.932 175.023 174.090 0.002 0.000 1.349 33 c CA -0.487 55.809 56.329 -0.054 0.000 1.821 33 c CB -1.121 41.383 42.510 -0.010 0.000 2.637 33 c HN 0.631 nan 8.230 nan 0.000 0.605 34 H N 1.943 121.034 119.070 0.035 0.000 2.639 34 H HA 0.206 4.753 4.556 -0.016 0.000 0.373 34 H C 0.353 175.695 175.328 0.023 0.000 1.372 34 H CA 0.070 56.136 56.048 0.030 0.000 1.448 34 H CB 0.467 30.248 29.762 0.033 0.000 1.544 34 H HN 0.599 nan 8.280 nan 0.000 0.615 35 K N -0.529 119.976 120.400 0.174 0.000 2.249 35 K HA 0.398 4.708 4.320 -0.017 0.000 0.280 35 K C 0.631 177.282 176.600 0.085 0.000 1.033 35 K CA -0.117 56.224 56.287 0.089 0.000 0.946 35 K CB 0.969 33.507 32.500 0.063 0.000 1.005 35 K HN 0.746 nan 8.250 nan 0.000 0.469 36 G N 1.534 110.375 108.800 0.068 0.000 2.231 36 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.206 36 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.206 36 G C -0.117 174.830 174.900 0.079 0.000 0.996 36 G CA 0.076 45.218 45.100 0.070 0.000 0.645 36 G HN 1.052 nan 8.290 nan 0.000 0.498 37 T N -1.179 113.435 114.554 0.100 0.000 2.923 37 T HA 0.676 5.015 4.350 -0.017 0.000 0.311 37 T C -0.561 174.266 174.700 0.211 0.000 1.183 37 T CA -0.315 61.885 62.100 0.167 0.000 1.020 37 T CB 2.438 71.396 68.868 0.149 0.000 1.165 37 T HN 1.423 nan 8.240 nan 0.000 0.482 38 Y N 0.857 121.134 120.300 -0.038 0.000 2.631 38 Y HA 0.812 5.355 4.550 -0.013 0.000 0.328 38 Y C -0.289 175.595 175.900 -0.025 0.000 1.118 38 Y CA -2.943 55.124 58.100 -0.055 0.000 1.206 38 Y CB 0.030 38.447 38.460 -0.072 0.000 1.337 38 Y HN 0.615 nan 8.280 nan 0.000 0.515 39 L N 3.358 124.554 121.223 -0.045 0.000 2.774 39 L HA -0.041 4.289 4.340 -0.017 0.000 0.279 39 L C 0.910 177.572 176.870 -0.347 0.000 1.137 39 L CA 0.623 55.366 54.840 -0.162 0.000 1.021 39 L CB -1.025 40.979 42.059 -0.091 0.000 1.366 39 L HN 0.777 nan 8.230 nan 0.000 0.471 40 Y N 3.598 123.564 120.300 -0.557 0.000 2.092 40 Y HA -0.035 4.513 4.550 -0.002 0.000 0.282 40 Y C 1.194 176.944 175.900 -0.250 0.000 1.126 40 Y CA 1.089 58.894 58.100 -0.492 0.000 1.111 40 Y CB 0.243 38.482 38.460 -0.369 0.000 0.987 40 Y HN 0.667 nan 8.280 nan 0.000 0.489 41 N N -0.258 118.368 118.700 -0.123 0.000 2.591 41 N HA 0.136 4.866 4.740 -0.017 0.000 0.263 41 N C -1.775 173.687 175.510 -0.079 0.000 1.308 41 N CA -0.518 52.446 53.050 -0.143 0.000 0.837 41 N CB 1.432 39.785 38.487 -0.224 0.000 1.548 41 N HN -0.043 nan 8.380 nan 0.000 0.493 42 D N -0.206 120.153 120.400 -0.069 0.000 2.352 42 D HA 0.118 4.748 4.640 -0.017 0.000 0.238 42 D C 0.486 176.748 176.300 -0.063 0.000 1.286 42 D CA 0.221 54.174 54.000 -0.078 0.000 0.923 42 D CB 0.501 41.119 40.800 -0.303 0.000 1.146 42 D HN 0.516 nan 8.370 nan 0.000 0.471 43 c N 0.201 118.741 118.600 -0.101 0.000 2.388 43 c HA 0.452 5.012 4.570 -0.017 0.000 0.362 43 c C -1.347 172.784 174.090 0.069 0.000 1.266 43 c CA -1.565 54.750 56.329 -0.024 0.000 2.028 43 c CB 1.082 43.551 42.510 -0.068 0.000 2.440 43 c HN 0.448 nan 8.230 nan 0.000 0.547 44 P HA 0.167 nan 4.420 nan 0.000 0.218 44 P C 0.683 177.964 177.300 -0.033 0.000 1.148 44 P CA 1.986 65.091 63.100 0.007 0.000 0.822 44 P CB -0.043 31.645 31.700 -0.020 0.000 0.784 45 G N -1.791 106.988 108.800 -0.036 0.000 2.358 45 G HA2 0.220 4.170 3.960 -0.017 0.000 0.301 45 G HA3 0.220 4.170 3.960 -0.017 0.000 0.301 45 G C -3.143 171.726 174.900 -0.052 0.000 1.539 45 G CA -0.810 44.254 45.100 -0.061 0.000 0.893 45 G HN -0.335 nan 8.290 nan 0.000 0.636 46 P HA 0.186 nan 4.420 nan 0.000 0.297 46 P C 0.976 178.252 177.300 -0.040 0.000 1.544 46 P CA 1.285 64.354 63.100 -0.052 0.000 0.798 46 P CB -0.219 31.450 31.700 -0.052 0.000 1.757 47 G N -1.054 107.725 108.800 -0.036 0.000 4.490 47 G HA2 0.062 4.012 3.960 -0.017 0.000 0.233 47 G HA3 0.062 4.012 3.960 -0.017 0.000 0.233 47 G C -0.239 174.646 174.900 -0.024 0.000 1.027 47 G CA -0.200 44.883 45.100 -0.027 0.000 0.829 47 G HN 0.193 nan 8.290 nan 0.000 0.343 48 Q N 1.160 120.944 119.800 -0.028 0.000 2.348 48 Q HA 0.505 4.835 4.340 -0.017 0.000 0.271 48 Q C -0.726 175.259 176.000 -0.025 0.000 1.067 48 Q CA -0.769 55.020 55.803 -0.023 0.000 0.839 48 Q CB 2.024 30.748 28.738 -0.023 0.000 1.354 48 Q HN 0.411 nan 8.270 nan 0.000 0.447 49 D N -0.830 119.559 120.400 -0.020 0.000 2.360 49 D HA 0.191 4.821 4.640 -0.017 0.000 0.242 49 D C -0.489 175.798 176.300 -0.022 0.000 1.184 49 D CA -0.450 53.536 54.000 -0.023 0.000 0.930 49 D CB 0.442 41.230 40.800 -0.020 0.000 1.161 49 D HN 0.304 nan 8.370 nan 0.000 0.447 50 T N 0.301 114.846 114.554 -0.017 0.000 2.856 50 T HA 0.119 4.458 4.350 -0.017 0.000 0.306 50 T C -0.142 174.555 174.700 -0.005 0.000 1.062 50 T CA -0.200 61.902 62.100 0.004 0.000 1.083 50 T CB 0.497 69.407 68.868 0.071 0.000 0.984 50 T HN 0.468 nan 8.240 nan 0.000 0.542 51 D N 0.488 120.882 120.400 -0.010 0.000 2.313 51 D HA 0.327 4.957 4.640 -0.017 0.000 0.239 51 D C -0.945 175.353 176.300 -0.003 0.000 1.142 51 D CA -0.484 53.517 54.000 0.001 0.000 0.847 51 D CB 0.200 41.001 40.800 0.001 0.000 1.082 51 D HN 0.500 nan 8.370 nan 0.000 0.480 52 c N 5.130 123.727 118.600 -0.006 0.000 2.319 52 c HA 0.562 5.122 4.570 -0.017 0.000 0.323 52 c C 0.440 174.521 174.090 -0.016 0.000 1.277 52 c CA -1.024 55.286 56.329 -0.032 0.000 1.517 52 c CB 0.630 43.136 42.510 -0.006 0.000 2.206 52 c HN 0.524 nan 8.230 nan 0.000 0.486 53 R N 1.420 121.850 120.500 -0.116 0.000 2.643 53 R HA 0.438 4.767 4.340 -0.017 0.000 0.272 53 R C 0.025 176.459 176.300 0.223 0.000 0.995 53 R CA -0.327 55.765 56.100 -0.014 0.000 1.032 53 R CB 1.297 31.480 30.300 -0.195 0.000 1.126 53 R HN 0.902 nan 8.270 nan 0.000 0.505 54 E N 0.426 120.718 120.200 0.153 0.000 2.438 54 E HA -0.036 4.304 4.350 -0.017 0.000 0.261 54 E C -0.580 176.094 176.600 0.123 0.000 1.103 54 E CA -0.144 56.333 56.400 0.128 0.000 0.959 54 E CB 0.204 29.945 29.700 0.067 0.000 0.958 54 E HN 0.306 nan 8.360 nan 0.000 0.447 55 c N 2.230 120.846 118.600 0.027 0.000 2.536 55 c HA 0.212 4.772 4.570 -0.017 0.000 0.396 55 c C 0.603 174.645 174.090 -0.080 0.000 1.279 55 c CA -0.384 55.882 56.329 -0.104 0.000 2.148 55 c CB -0.283 42.170 42.510 -0.095 0.000 2.584 55 c HN 0.800 nan 8.230 nan 0.000 0.579 56 E N 1.935 122.047 120.200 -0.147 0.000 2.459 56 E HA 0.072 4.412 4.350 -0.017 0.000 0.264 56 E C 0.203 176.776 176.600 -0.044 0.000 1.055 56 E CA 0.452 56.800 56.400 -0.087 0.000 0.957 56 E CB 0.557 30.187 29.700 -0.117 0.000 0.952 56 E HN 0.790 nan 8.360 nan 0.000 0.448 57 S N 1.924 117.611 115.700 -0.022 0.000 2.560 57 S HA 0.387 4.847 4.470 -0.017 0.000 0.284 57 S C 1.060 175.661 174.600 0.002 0.000 1.327 57 S CA -0.241 57.956 58.200 -0.004 0.000 1.055 57 S CB 0.925 64.124 63.200 -0.002 0.000 0.868 57 S HN 1.062 nan 8.310 nan 0.000 0.506 58 G N 1.413 110.224 108.800 0.018 0.000 2.147 58 G HA2 -0.166 3.784 3.960 -0.017 0.000 0.244 58 G HA3 -0.166 3.784 3.960 -0.017 0.000 0.244 58 G C 0.005 174.941 174.900 0.059 0.000 1.005 58 G CA 0.091 45.207 45.100 0.027 0.000 0.713 58 G HN 1.066 nan 8.290 nan 0.000 0.515 59 S N -1.244 114.505 115.700 0.082 0.000 2.579 59 S HA 0.897 5.357 4.470 -0.017 0.000 0.272 59 S C -0.652 174.060 174.600 0.187 0.000 1.141 59 S CA -0.199 58.073 58.200 0.121 0.000 0.843 59 S CB 2.511 65.697 63.200 -0.024 0.000 1.122 59 S HN 1.611 nan 8.310 nan 0.000 0.468 60 F N -1.084 118.833 119.950 -0.056 0.000 2.831 60 F HA 0.905 5.423 4.527 -0.016 0.000 0.318 60 F C -1.131 174.648 175.800 -0.036 0.000 1.174 60 F CA -0.793 57.183 58.000 -0.039 0.000 0.918 60 F CB 0.891 39.872 39.000 -0.031 0.000 1.364 60 F HN 0.603 nan 8.300 nan 0.000 0.475 61 T N -0.654 113.660 114.554 -0.401 0.000 2.868 61 T HA 0.668 5.008 4.350 -0.017 0.000 0.306 61 T C 0.498 175.056 174.700 -0.237 0.000 1.224 61 T CA -0.338 61.405 62.100 -0.594 0.000 1.012 61 T CB 1.201 69.904 68.868 -0.275 0.000 1.221 61 T HN 1.261 nan 8.240 nan 0.000 0.499 62 A N 2.326 125.051 122.820 -0.158 0.000 2.067 62 A HA 0.115 4.425 4.320 -0.017 0.000 0.218 62 A C 1.277 178.884 177.584 0.039 0.000 1.395 62 A CA 2.431 54.477 52.037 0.015 0.000 0.821 62 A CB -1.236 17.757 19.000 -0.011 0.000 0.822 62 A HN 1.076 nan 8.150 nan 0.000 0.502 63 S N -3.596 112.112 115.700 0.014 0.000 3.930 63 S HA 0.252 4.711 4.470 -0.017 0.000 0.291 63 S C -0.957 173.668 174.600 0.042 0.000 1.078 63 S CA -0.563 57.658 58.200 0.036 0.000 1.259 63 S CB -0.042 63.175 63.200 0.028 0.000 1.724 63 S HN 0.522 nan 8.310 nan 0.000 0.513 64 E N 2.815 123.046 120.200 0.052 0.000 3.024 64 E HA -0.078 4.261 4.350 -0.017 0.000 0.224 64 E C -0.391 176.206 176.600 -0.005 0.000 1.135 64 E CA 0.263 56.692 56.400 0.049 0.000 0.934 64 E CB -0.912 28.819 29.700 0.052 0.000 0.977 64 E HN 0.398 nan 8.360 nan 0.000 0.537 65 N N 0.962 119.650 118.700 -0.019 0.000 2.372 65 N HA 0.188 4.918 4.740 -0.017 0.000 0.291 65 N C -0.857 174.590 175.510 -0.106 0.000 1.024 65 N CA -0.964 52.030 53.050 -0.094 0.000 0.873 65 N CB 0.771 39.200 38.487 -0.096 0.000 1.206 65 N HN 0.295 nan 8.380 nan 0.000 0.486 66 H N 1.434 120.339 119.070 -0.274 0.000 2.565 66 H HA 0.531 5.076 4.556 -0.018 0.000 0.231 66 H C -1.181 173.954 175.328 -0.321 0.000 1.692 66 H CA -0.948 54.813 56.048 -0.478 0.000 1.269 66 H CB 0.238 29.343 29.762 -1.096 0.000 1.615 66 H HN 0.375 nan 8.280 nan 0.000 0.554 67 L N 2.431 123.563 121.223 -0.151 0.000 2.409 67 L HA 0.370 4.700 4.340 -0.017 0.000 0.272 67 L C 0.803 177.643 176.870 -0.050 0.000 0.980 67 L CA -0.704 54.054 54.840 -0.137 0.000 0.826 67 L CB 1.711 43.682 42.059 -0.147 0.000 1.268 67 L HN 0.386 nan 8.230 nan 0.000 0.407 68 R N 1.936 122.370 120.500 -0.111 0.000 2.096 68 R HA -0.026 4.304 4.340 -0.017 0.000 0.240 68 R C 0.070 176.235 176.300 -0.226 0.000 1.139 68 R CA 1.341 57.309 56.100 -0.220 0.000 0.952 68 R CB -0.591 29.482 30.300 -0.379 0.000 0.854 68 R HN 0.567 nan 8.270 nan 0.000 0.436 69 H N -1.693 117.401 119.070 0.040 0.000 2.797 69 H HA 0.271 4.817 4.556 -0.016 0.000 0.372 69 H C -0.068 175.152 175.328 -0.180 0.000 1.168 69 H CA -1.089 54.919 56.048 -0.067 0.000 1.163 69 H CB 1.524 31.239 29.762 -0.079 0.000 1.778 69 H HN 0.004 nan 8.280 nan 0.000 0.551 70 c N 1.978 120.470 118.600 -0.180 0.000 2.580 70 c HA 0.263 4.823 4.570 -0.017 0.000 0.371 70 c C 0.501 174.444 174.090 -0.245 0.000 1.308 70 c CA -0.870 55.301 56.329 -0.263 0.000 2.428 70 c CB -0.032 42.293 42.510 -0.308 0.000 2.529 70 c HN 0.394 nan 8.230 nan 0.000 0.657 71 L N 2.114 123.078 121.223 -0.432 0.000 2.379 71 L HA 0.346 4.675 4.340 -0.017 0.000 0.269 71 L C 0.805 177.601 176.870 -0.123 0.000 1.084 71 L CA 0.396 55.057 54.840 -0.298 0.000 0.802 71 L CB 0.609 42.472 42.059 -0.328 0.000 1.175 71 L HN 0.917 nan 8.230 nan 0.000 0.448 72 S N -0.197 115.513 115.700 0.017 0.000 2.568 72 S HA 0.139 4.599 4.470 -0.017 0.000 0.282 72 S C 0.700 175.470 174.600 0.283 0.000 1.338 72 S CA -0.822 57.436 58.200 0.097 0.000 1.045 72 S CB 0.391 63.614 63.200 0.038 0.000 0.873 72 S HN 0.628 nan 8.310 nan 0.000 0.516 73 c N 2.482 121.218 118.600 0.228 0.000 2.935 73 c HA 0.234 4.794 4.570 -0.017 0.000 0.316 73 c C 1.380 175.480 174.090 0.016 0.000 1.364 73 c CA -0.115 56.277 56.329 0.105 0.000 1.917 73 c CB -0.585 41.937 42.510 0.020 0.000 2.288 73 c HN 0.986 nan 8.230 nan 0.000 0.720 74 S N -0.389 115.249 115.700 -0.103 0.000 2.607 74 S HA 0.490 4.950 4.470 -0.017 0.000 0.303 74 S C -1.058 173.514 174.600 -0.048 0.000 1.086 74 S CA -0.788 57.371 58.200 -0.068 0.000 0.995 74 S CB 1.343 64.476 63.200 -0.112 0.000 1.084 74 S HN 0.563 nan 8.310 nan 0.000 0.507 75 K N 0.755 121.141 120.400 -0.023 0.000 2.185 75 K HA 0.457 4.766 4.320 -0.017 0.000 0.269 75 K C -0.883 175.716 176.600 -0.002 0.000 0.987 75 K CA -0.517 55.764 56.287 -0.011 0.000 0.865 75 K CB 0.924 33.423 32.500 -0.002 0.000 1.090 75 K HN 0.533 nan 8.250 nan 0.000 0.450 76 c N 2.396 120.998 118.600 0.004 0.000 2.644 76 c HA 0.146 4.705 4.570 -0.017 0.000 0.417 76 c C 0.531 174.646 174.090 0.041 0.000 1.304 76 c CA -0.668 55.678 56.329 0.030 0.000 2.035 76 c CB -0.661 41.869 42.510 0.035 0.000 2.673 76 c HN 0.701 nan 8.230 nan 0.000 0.602 77 R N 3.122 123.665 120.500 0.071 0.000 2.272 77 R HA 0.099 4.428 4.340 -0.017 0.000 0.334 77 R C 1.554 177.876 176.300 0.037 0.000 1.117 77 R CA -0.101 56.034 56.100 0.058 0.000 0.966 77 R CB 0.197 30.546 30.300 0.081 0.000 1.049 77 R HN 0.650 nan 8.270 nan 0.000 0.477 78 K N 2.725 123.136 120.400 0.018 0.000 2.362 78 K HA -0.140 4.170 4.320 -0.017 0.000 0.200 78 K C -0.028 176.569 176.600 -0.005 0.000 1.046 78 K CA 1.101 57.389 56.287 0.002 0.000 0.952 78 K CB 0.364 32.864 32.500 -0.001 0.000 0.753 78 K HN 0.429 nan 8.250 nan 0.000 0.466 79 E N 0.476 120.679 120.200 0.005 0.000 2.527 79 E HA -0.073 4.266 4.350 -0.017 0.000 0.204 79 E C 0.600 177.193 176.600 -0.011 0.000 1.132 79 E CA 0.546 56.947 56.400 0.003 0.000 0.905 79 E CB -0.332 29.377 29.700 0.015 0.000 0.875 79 E HN 0.441 nan 8.360 nan 0.000 0.548 80 M N -1.309 118.271 119.600 -0.033 0.000 3.836 80 M HA 0.169 4.639 4.480 -0.017 0.000 0.525 80 M C 0.154 176.360 176.300 -0.157 0.000 1.740 80 M CA 0.203 55.445 55.300 -0.096 0.000 0.680 80 M CB 1.628 34.163 32.600 -0.108 0.000 1.532 80 M HN 0.143 nan 8.290 nan 0.000 0.574 81 G N 1.302 110.046 108.800 -0.093 0.000 2.165 81 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.226 81 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.226 81 G C -0.400 174.438 174.900 -0.104 0.000 1.035 81 G CA -0.108 44.933 45.100 -0.099 0.000 0.744 81 G HN 0.473 nan 8.290 nan 0.000 0.501 82 Q N -1.337 118.428 119.800 -0.058 0.000 2.194 82 Q HA 0.815 5.145 4.340 -0.017 0.000 0.245 82 Q C 0.197 176.200 176.000 0.005 0.000 0.993 82 Q CA -0.514 55.279 55.803 -0.017 0.000 0.930 82 Q CB 2.597 31.372 28.738 0.060 0.000 1.238 82 Q HN 0.867 nan 8.270 nan 0.000 0.486 83 V N -2.391 117.540 119.914 0.027 0.000 3.012 83 V HA 0.335 4.444 4.120 -0.017 0.000 0.307 83 V C -1.092 175.022 176.094 0.034 0.000 1.166 83 V CA -1.386 60.927 62.300 0.023 0.000 0.974 83 V CB 1.612 33.443 31.823 0.013 0.000 1.040 83 V HN 0.860 nan 8.190 nan 0.000 0.428 84 E N 3.585 123.796 120.200 0.019 0.000 2.341 84 E HA 0.184 4.524 4.350 -0.017 0.000 0.256 84 E C 0.884 177.490 176.600 0.011 0.000 1.125 84 E CA 0.203 56.609 56.400 0.010 0.000 0.939 84 E CB 0.746 30.442 29.700 -0.007 0.000 0.991 84 E HN 0.886 nan 8.360 nan 0.000 0.458 85 I N 0.276 120.857 120.570 0.019 0.000 3.111 85 I HA 0.054 4.213 4.170 -0.017 0.000 0.272 85 I C 0.459 176.578 176.117 0.003 0.000 1.268 85 I CA 0.010 61.320 61.300 0.016 0.000 1.467 85 I CB 0.326 38.343 38.000 0.030 0.000 1.087 85 I HN 0.352 nan 8.210 nan 0.000 0.467 86 S N 0.356 116.050 115.700 -0.009 0.000 2.550 86 S HA 0.452 4.912 4.470 -0.017 0.000 0.270 86 S C -0.236 174.346 174.600 -0.030 0.000 1.145 86 S CA -0.314 57.876 58.200 -0.018 0.000 0.852 86 S CB 1.596 64.784 63.200 -0.019 0.000 1.119 86 S HN 0.484 nan 8.310 nan 0.000 0.465 87 S N 1.668 117.352 115.700 -0.026 0.000 2.558 87 S HA 0.170 4.629 4.470 -0.017 0.000 0.288 87 S C 0.525 175.093 174.600 -0.053 0.000 1.318 87 S CA -0.481 57.700 58.200 -0.031 0.000 1.056 87 S CB -0.174 63.014 63.200 -0.019 0.000 0.853 87 S HN 0.817 nan 8.310 nan 0.000 0.505 88 c N 4.006 122.568 118.600 -0.063 0.000 2.576 88 c HA 0.620 5.179 4.570 -0.017 0.000 0.401 88 c C 0.087 174.155 174.090 -0.037 0.000 1.314 88 c CA 0.087 56.361 56.329 -0.091 0.000 1.855 88 c CB -1.143 41.303 42.510 -0.106 0.000 2.537 88 c HN 0.929 nan 8.230 nan 0.000 0.578 89 T N 5.544 120.086 114.554 -0.020 0.000 3.293 89 T HA 0.277 4.617 4.350 -0.017 0.000 0.320 89 T C 0.796 175.536 174.700 0.067 0.000 0.995 89 T CA 0.049 62.162 62.100 0.023 0.000 1.041 89 T CB 1.223 70.097 68.868 0.010 0.000 1.058 89 T HN 1.685 nan 8.240 nan 0.000 0.453 90 V N 0.974 120.953 119.914 0.109 0.000 2.210 90 V HA -0.376 3.734 4.120 -0.017 0.000 0.167 90 V C 1.307 177.502 176.094 0.169 0.000 1.526 90 V CA 2.681 65.061 62.300 0.133 0.000 1.731 90 V CB -1.110 30.755 31.823 0.071 0.000 1.205 90 V HN 1.015 nan 8.190 nan 0.000 0.577 91 D N -0.160 120.316 120.400 0.127 0.000 2.440 91 D HA 0.270 4.900 4.640 -0.017 0.000 0.216 91 D C 0.769 177.148 176.300 0.132 0.000 1.150 91 D CA 0.067 54.143 54.000 0.127 0.000 0.832 91 D CB 0.336 41.176 40.800 0.067 0.000 0.992 91 D HN 0.781 nan 8.370 nan 0.000 0.502 92 R N 0.461 121.033 120.500 0.120 0.000 2.629 92 R HA 0.175 4.504 4.340 -0.017 0.000 0.266 92 R C -1.727 174.457 176.300 -0.193 0.000 1.051 92 R CA -0.478 55.626 56.100 0.007 0.000 0.895 92 R CB 2.110 32.396 30.300 -0.023 0.000 1.246 92 R HN -0.127 nan 8.270 nan 0.000 0.459 93 D N 0.803 120.936 120.400 -0.446 0.000 2.358 93 D HA 0.104 4.734 4.640 -0.017 0.000 0.244 93 D C -0.433 175.645 176.300 -0.371 0.000 1.163 93 D CA 0.367 53.906 54.000 -0.769 0.000 0.945 93 D CB 1.082 41.405 40.800 -0.795 0.000 1.152 93 D HN 0.458 nan 8.370 nan 0.000 0.451 94 T N 0.261 114.620 114.554 -0.326 0.000 2.778 94 T HA 0.122 4.462 4.350 -0.017 0.000 0.282 94 T C 0.376 174.985 174.700 -0.153 0.000 0.983 94 T CA -0.353 61.639 62.100 -0.179 0.000 1.193 94 T CB 0.229 69.013 68.868 -0.139 0.000 0.938 94 T HN 0.178 nan 8.240 nan 0.000 0.523 95 V N 3.637 123.490 119.914 -0.101 0.000 2.612 95 V HA 0.561 4.671 4.120 -0.017 0.000 0.301 95 V C 0.088 176.169 176.094 -0.022 0.000 1.046 95 V CA -0.607 61.648 62.300 -0.074 0.000 0.946 95 V CB 1.018 32.804 31.823 -0.061 0.000 1.003 95 V HN 1.212 nan 8.190 nan 0.000 0.459 96 c N 3.786 122.392 118.600 0.010 0.000 2.924 96 c HA 1.086 5.646 4.570 -0.017 0.000 0.399 96 c C 0.652 174.837 174.090 0.159 0.000 1.795 96 c CA 0.092 56.469 56.329 0.080 0.000 1.685 96 c CB 1.025 43.605 42.510 0.117 0.000 2.218 96 c HN 1.315 nan 8.230 nan 0.000 0.474 97 G N -1.238 107.689 108.800 0.211 0.000 2.320 97 G HA2 0.467 4.417 3.960 -0.017 0.000 0.296 97 G HA3 0.467 4.417 3.960 -0.017 0.000 0.296 97 G C -1.641 173.305 174.900 0.076 0.000 1.306 97 G CA -0.393 44.865 45.100 0.263 0.000 0.836 97 G HN 0.837 nan 8.290 nan 0.000 0.517 98 c N 0.755 119.342 118.600 -0.022 0.000 2.463 98 c HA 0.623 5.183 4.570 -0.017 0.000 0.380 98 c C 1.154 175.231 174.090 -0.022 0.000 1.264 98 c CA -0.766 55.511 56.329 -0.086 0.000 2.161 98 c CB 0.094 42.507 42.510 -0.161 0.000 2.515 98 c HN 0.720 nan 8.230 nan 0.000 0.565 99 R N 1.698 122.183 120.500 -0.024 0.000 2.734 99 R HA 0.118 4.448 4.340 -0.017 0.000 0.266 99 R C 0.300 176.602 176.300 0.003 0.000 1.044 99 R CA -0.225 55.872 56.100 -0.006 0.000 1.128 99 R CB 0.346 30.640 30.300 -0.009 0.000 1.010 99 R HN 0.514 nan 8.270 nan 0.000 0.461 100 K N 2.527 122.932 120.400 0.009 0.000 2.383 100 K HA -0.006 4.303 4.320 -0.017 0.000 0.286 100 K C -0.859 175.748 176.600 0.012 0.000 1.051 100 K CA 0.170 56.466 56.287 0.014 0.000 0.974 100 K CB 0.268 32.775 32.500 0.012 0.000 0.968 100 K HN 0.560 nan 8.250 nan 0.000 0.475 101 N N 3.558 122.268 118.700 0.018 0.000 2.442 101 N HA 0.132 4.862 4.740 -0.017 0.000 0.274 101 N C -1.206 174.332 175.510 0.047 0.000 1.002 101 N CA -0.438 52.630 53.050 0.030 0.000 0.910 101 N CB 1.113 39.620 38.487 0.032 0.000 1.244 101 N HN 0.411 nan 8.380 nan 0.000 0.492 102 Q N 1.539 121.369 119.800 0.051 0.000 2.248 102 Q HA 0.274 4.604 4.340 -0.017 0.000 0.263 102 Q C -0.975 175.114 176.000 0.149 0.000 1.007 102 Q CA -0.903 54.957 55.803 0.094 0.000 0.877 102 Q CB 1.602 30.356 28.738 0.027 0.000 1.315 102 Q HN 0.646 nan 8.270 nan 0.000 0.454 103 Y N -1.428 118.870 120.300 -0.004 0.000 2.403 103 Y HA 0.589 5.129 4.550 -0.017 0.000 0.323 103 Y C -0.677 175.175 175.900 -0.079 0.000 1.226 103 Y CA -1.304 56.789 58.100 -0.013 0.000 1.235 103 Y CB 0.762 39.234 38.460 0.021 0.000 1.248 103 Y HN 0.376 nan 8.280 nan 0.000 0.489 104 R N 1.698 122.072 120.500 -0.210 0.000 2.338 104 R HA 0.273 4.602 4.340 -0.017 0.000 0.317 104 R C -1.551 174.417 176.300 -0.554 0.000 0.968 104 R CA -0.921 54.887 56.100 -0.485 0.000 0.849 104 R CB 0.827 30.944 30.300 -0.306 0.000 1.128 104 R HN 0.732 nan 8.270 nan 0.000 0.448 105 H N 2.339 120.877 119.070 -0.886 0.000 2.638 105 H HA 0.168 4.714 4.556 -0.017 0.000 0.303 105 H C -0.848 174.251 175.328 -0.382 0.000 1.034 105 H CA -0.833 54.800 56.048 -0.692 0.000 1.225 105 H CB 0.219 29.409 29.762 -0.954 0.000 1.394 105 H HN 0.516 nan 8.280 nan 0.000 0.477 106 Y N 4.031 124.222 120.300 -0.181 0.000 2.559 106 Y HA -0.142 4.398 4.550 -0.017 0.000 0.344 106 Y C 0.614 176.497 175.900 -0.029 0.000 1.257 106 Y CA -0.090 57.992 58.100 -0.030 0.000 1.839 106 Y CB -0.054 38.380 38.460 -0.044 0.000 1.648 106 Y HN 0.604 nan 8.280 nan 0.000 0.445 107 W N 4.541 125.730 121.300 -0.185 0.000 1.839 107 W HA 0.071 4.721 4.660 -0.017 0.000 0.489 107 W C -0.024 176.489 176.519 -0.011 0.000 0.789 107 W CA 0.005 57.291 57.345 -0.099 0.000 1.900 107 W CB -0.087 29.335 29.460 -0.064 0.000 1.773 107 W HN 0.612 nan 8.180 nan 0.000 0.251 108 S N 2.443 118.093 115.700 -0.084 0.000 3.990 108 S HA -0.214 4.246 4.470 -0.017 0.000 0.346 108 S C 0.320 174.909 174.600 -0.019 0.000 1.030 108 S CA 0.583 58.718 58.200 -0.108 0.000 1.011 108 S CB -1.676 61.425 63.200 -0.165 0.000 0.863 108 S HN 0.736 nan 8.310 nan 0.000 0.485 109 E N -0.888 119.343 120.200 0.052 0.000 3.562 109 E HA -0.292 4.048 4.350 -0.017 0.000 0.298 109 E C 0.740 177.235 176.600 -0.175 0.000 0.830 109 E CA 1.758 58.086 56.400 -0.120 0.000 1.013 109 E CB -1.433 28.156 29.700 -0.185 0.000 1.510 109 E HN 0.850 nan 8.360 nan 0.000 0.463 110 N N -1.496 117.200 118.700 -0.007 0.000 2.223 110 N HA 0.009 4.739 4.740 -0.017 0.000 0.309 110 N C -0.265 175.266 175.510 0.036 0.000 0.844 110 N CA -0.069 52.949 53.050 -0.054 0.000 0.672 110 N CB 0.481 38.930 38.487 -0.064 0.000 2.157 110 N HN -0.094 nan 8.380 nan 0.000 0.984 111 L N 2.462 123.747 121.223 0.104 0.000 2.334 111 L HA 0.532 4.862 4.340 -0.017 0.000 0.277 111 L C -0.418 176.657 176.870 0.342 0.000 1.075 111 L CA -0.343 54.615 54.840 0.197 0.000 0.804 111 L CB 0.327 42.495 42.059 0.181 0.000 1.174 111 L HN 0.128 nan 8.230 nan 0.000 0.438 112 F N -0.055 119.928 119.950 0.056 0.000 2.703 112 F HA 0.655 5.172 4.527 -0.017 0.000 0.308 112 F C -1.415 174.273 175.800 -0.187 0.000 1.126 112 F CA -1.374 56.579 58.000 -0.078 0.000 0.959 112 F CB 1.199 40.121 39.000 -0.130 0.000 1.297 112 F HN 0.566 nan 8.300 nan 0.000 0.441 113 Q N 1.534 120.964 119.800 -0.616 0.000 2.359 113 Q HA 0.696 5.025 4.340 -0.017 0.000 0.275 113 Q C -1.407 174.069 176.000 -0.873 0.000 1.082 113 Q CA -0.890 54.473 55.803 -0.734 0.000 0.849 113 Q CB 2.829 30.989 28.738 -0.963 0.000 1.377 113 Q HN 0.836 nan 8.270 nan 0.000 0.452 114 c N 1.405 119.673 118.600 -0.553 0.000 2.322 114 c HA 0.743 5.303 4.570 -0.017 0.000 0.324 114 c C -0.780 173.323 174.090 0.021 0.000 1.284 114 c CA -0.590 55.528 56.329 -0.352 0.000 1.606 114 c CB -0.399 41.952 42.510 -0.265 0.000 2.251 114 c HN 0.556 nan 8.230 nan 0.000 0.502 115 F N 2.211 121.983 119.950 -0.298 0.000 2.588 115 F HA 0.488 5.005 4.527 -0.017 0.000 0.310 115 F C 0.116 175.933 175.800 0.029 0.000 1.082 115 F CA -1.048 56.823 58.000 -0.214 0.000 0.929 115 F CB 1.488 40.155 39.000 -0.556 0.000 1.254 115 F HN 0.522 nan 8.300 nan 0.000 0.455 116 N N 0.518 119.336 118.700 0.197 0.000 2.495 116 N HA 0.308 5.038 4.740 -0.017 0.000 0.280 116 N C -0.693 174.937 175.510 0.199 0.000 1.168 116 N CA -0.168 52.977 53.050 0.159 0.000 0.978 116 N CB 1.539 40.050 38.487 0.040 0.000 1.191 116 N HN 0.537 nan 8.380 nan 0.000 0.497 117 c N 0.468 119.137 118.600 0.114 0.000 2.727 117 c HA 0.116 4.675 4.570 -0.017 0.000 0.401 117 c C 0.790 174.848 174.090 -0.053 0.000 1.294 117 c CA -0.225 56.104 56.329 0.000 0.000 2.134 117 c CB -0.255 42.254 42.510 -0.002 0.000 2.724 117 c HN 0.503 nan 8.230 nan 0.000 0.677 118 S N 2.290 117.923 115.700 -0.111 0.000 2.452 118 S HA 0.325 4.785 4.470 -0.017 0.000 0.284 118 S C -0.240 174.322 174.600 -0.064 0.000 1.171 118 S CA -0.404 57.741 58.200 -0.092 0.000 1.064 118 S CB 0.265 63.394 63.200 -0.119 0.000 0.967 118 S HN 0.476 nan 8.310 nan 0.000 0.484 119 L N 2.592 123.786 121.223 -0.048 0.000 2.534 119 L HA 0.038 4.368 4.340 -0.017 0.000 0.271 119 L C 0.569 177.414 176.870 -0.041 0.000 1.178 119 L CA -0.318 54.499 54.840 -0.038 0.000 0.907 119 L CB 0.006 42.046 42.059 -0.031 0.000 1.164 119 L HN 0.706 nan 8.230 nan 0.000 0.482 120 c N 5.733 124.310 118.600 -0.038 0.000 2.551 120 c HA 0.030 4.590 4.570 -0.017 0.000 0.400 120 c C 0.690 174.755 174.090 -0.043 0.000 1.460 120 c CA -0.502 55.801 56.329 -0.043 0.000 1.447 120 c CB -1.562 40.923 42.510 -0.041 0.000 2.401 120 c HN 0.431 nan 8.230 nan 0.000 0.623 121 L N 6.427 127.619 121.223 -0.051 0.000 2.397 121 L HA 0.283 4.613 4.340 -0.017 0.000 0.271 121 L C 1.157 178.005 176.870 -0.036 0.000 1.148 121 L CA 0.604 55.416 54.840 -0.046 0.000 0.825 121 L CB 0.459 42.483 42.059 -0.059 0.000 1.117 121 L HN 0.731 nan 8.230 nan 0.000 0.456 122 N N 0.990 119.677 118.700 -0.021 0.000 2.955 122 N HA -0.180 4.549 4.740 -0.017 0.000 0.230 122 N C 0.058 175.573 175.510 0.010 0.000 0.891 122 N CA 1.325 54.373 53.050 -0.003 0.000 1.002 122 N CB -1.092 37.392 38.487 -0.005 0.000 1.063 122 N HN 0.963 nan 8.380 nan 0.000 0.601 123 G N -2.311 106.479 108.800 -0.017 0.000 2.609 123 G HA2 0.362 4.312 3.960 -0.017 0.000 0.082 123 G HA3 0.362 4.312 3.960 -0.017 0.000 0.082 123 G C -1.181 173.656 174.900 -0.106 0.000 1.075 123 G CA 0.412 45.484 45.100 -0.047 0.000 1.172 123 G HN 0.305 nan 8.290 nan 0.000 0.532 124 T N -0.607 113.848 114.554 -0.166 0.000 2.942 124 T HA 0.562 4.902 4.350 -0.017 0.000 0.289 124 T C -0.387 174.272 174.700 -0.069 0.000 1.044 124 T CA -0.029 61.987 62.100 -0.140 0.000 1.023 124 T CB 1.479 70.218 68.868 -0.214 0.000 1.123 124 T HN 1.186 nan 8.240 nan 0.000 0.512 125 V N 4.747 124.638 119.914 -0.039 0.000 2.450 125 V HA 0.191 4.300 4.120 -0.017 0.000 0.281 125 V C 0.904 177.036 176.094 0.063 0.000 1.019 125 V CA 0.639 62.940 62.300 0.001 0.000 1.062 125 V CB -0.130 31.686 31.823 -0.012 0.000 0.979 125 V HN 1.027 nan 8.190 nan 0.000 0.477 126 H N 5.466 124.506 119.070 -0.051 0.000 2.292 126 H HA 0.324 4.869 4.556 -0.017 0.000 0.325 126 H C 0.301 175.610 175.328 -0.031 0.000 1.119 126 H CA -0.061 55.964 56.048 -0.038 0.000 1.617 126 H CB 0.444 30.186 29.762 -0.033 0.000 1.502 126 H HN 0.489 nan 8.280 nan 0.000 0.615 127 L N 2.916 124.099 121.223 -0.068 0.000 2.260 127 L HA 0.162 4.492 4.340 -0.017 0.000 0.289 127 L C 0.237 177.063 176.870 -0.072 0.000 1.057 127 L CA -0.589 54.160 54.840 -0.151 0.000 0.811 127 L CB 1.650 43.620 42.059 -0.148 0.000 1.184 127 L HN 0.297 nan 8.230 nan 0.000 0.429 128 S N 1.295 116.957 115.700 -0.064 0.000 2.549 128 S HA -0.025 4.435 4.470 -0.017 0.000 0.278 128 S C 0.015 174.590 174.600 -0.042 0.000 1.344 128 S CA -0.602 57.572 58.200 -0.043 0.000 1.025 128 S CB 0.790 63.970 63.200 -0.033 0.000 0.851 128 S HN 0.749 nan 8.310 nan 0.000 0.530 129 c N 2.353 120.932 118.600 -0.034 0.000 2.399 129 c HA 0.827 5.386 4.570 -0.017 0.000 0.348 129 c C -0.931 173.161 174.090 0.003 0.000 1.183 129 c CA -0.207 56.102 56.329 -0.033 0.000 2.023 129 c CB 0.678 43.157 42.510 -0.053 0.000 2.361 129 c HN 0.993 nan 8.230 nan 0.000 0.521 130 Q N 1.055 120.874 119.800 0.032 0.000 2.756 130 Q HA 0.342 4.672 4.340 -0.017 0.000 0.295 130 Q C 0.308 176.365 176.000 0.094 0.000 0.903 130 Q CA -0.553 55.282 55.803 0.054 0.000 0.768 130 Q CB 0.363 29.124 28.738 0.039 0.000 1.472 130 Q HN 0.703 nan 8.270 nan 0.000 0.416 131 E N 0.545 120.795 120.200 0.083 0.000 2.257 131 E HA -0.406 3.934 4.350 -0.017 0.000 0.229 131 E C 0.781 177.453 176.600 0.119 0.000 1.089 131 E CA 2.848 59.305 56.400 0.095 0.000 0.947 131 E CB 0.089 29.841 29.700 0.087 0.000 0.808 131 E HN 0.558 nan 8.360 nan 0.000 0.471 132 K N -0.143 120.335 120.400 0.129 0.000 2.005 132 K HA -0.061 4.248 4.320 -0.017 0.000 0.206 132 K C 1.470 178.198 176.600 0.214 0.000 1.044 132 K CA 1.150 57.530 56.287 0.154 0.000 0.942 132 K CB -0.083 32.508 32.500 0.153 0.000 0.727 132 K HN 0.223 nan 8.250 nan 0.000 0.439 133 Q N 0.902 120.833 119.800 0.217 0.000 2.458 133 Q HA 0.225 4.554 4.340 -0.017 0.000 0.282 133 Q C -1.081 174.948 176.000 0.049 0.000 1.106 133 Q CA -0.957 54.991 55.803 0.242 0.000 0.814 133 Q CB 1.533 30.351 28.738 0.134 0.000 1.425 133 Q HN -0.077 nan 8.270 nan 0.000 0.437 134 N N 0.212 118.696 118.700 -0.360 0.000 2.294 134 N HA 0.159 4.889 4.740 -0.017 0.000 0.248 134 N C -0.822 174.522 175.510 -0.277 0.000 1.300 134 N CA 0.253 52.908 53.050 -0.658 0.000 0.925 134 N CB 0.780 38.525 38.487 -1.238 0.000 1.188 134 N HN 0.674 nan 8.380 nan 0.000 0.512 135 T N -0.655 113.762 114.554 -0.229 0.000 2.900 135 T HA 0.301 4.640 4.350 -0.017 0.000 0.307 135 T C 0.041 174.669 174.700 -0.120 0.000 1.065 135 T CA -0.531 61.491 62.100 -0.130 0.000 1.105 135 T CB 0.439 69.248 68.868 -0.098 0.000 0.979 135 T HN 0.179 nan 8.240 nan 0.000 0.544 136 V N 1.143 121.026 119.914 -0.052 0.000 2.628 136 V HA 0.471 4.581 4.120 -0.017 0.000 0.306 136 V C 0.176 176.296 176.094 0.043 0.000 1.045 136 V CA -0.807 61.490 62.300 -0.004 0.000 0.905 136 V CB 1.439 33.297 31.823 0.058 0.000 0.997 136 V HN 1.188 nan 8.190 nan 0.000 0.436 137 c N 1.938 120.546 118.600 0.013 0.000 2.871 137 c HA 0.883 5.443 4.570 -0.017 0.000 0.351 137 c C 0.203 174.276 174.090 -0.027 0.000 1.338 137 c CA -0.577 55.753 56.329 0.002 0.000 1.686 137 c CB 2.069 44.560 42.510 -0.032 0.000 2.135 137 c HN 0.850 nan 8.230 nan 0.000 0.476 138 T N 0.246 114.762 114.554 -0.063 0.000 2.921 138 T HA 0.300 4.640 4.350 -0.017 0.000 0.297 138 T C -0.567 174.105 174.700 -0.048 0.000 1.013 138 T CA -0.256 61.801 62.100 -0.071 0.000 0.990 138 T CB 0.747 69.537 68.868 -0.129 0.000 1.023 138 T HN 0.793 nan 8.240 nan 0.000 0.447 139 c N 3.467 122.068 118.600 0.002 0.000 2.517 139 c HA -0.008 4.552 4.570 -0.017 0.000 0.403 139 c C 1.461 175.627 174.090 0.126 0.000 1.467 139 c CA -0.047 56.314 56.329 0.053 0.000 1.542 139 c CB -1.505 41.048 42.510 0.071 0.000 2.482 139 c HN 0.832 nan 8.230 nan 0.000 0.610 140 H N 1.993 121.067 119.070 0.006 0.000 2.989 140 H HA 0.411 4.957 4.556 -0.017 0.000 0.284 140 H C 0.524 175.857 175.328 0.009 0.000 1.440 140 H CA 0.540 56.591 56.048 0.005 0.000 1.209 140 H CB -0.317 29.445 29.762 -0.000 0.000 1.453 140 H HN 0.820 nan 8.280 nan 0.000 0.550 141 A N -0.005 122.892 122.820 0.129 0.000 1.794 141 A HA 0.271 4.581 4.320 -0.017 0.000 0.248 141 A C 0.582 178.225 177.584 0.098 0.000 1.467 141 A CA -0.171 51.905 52.037 0.064 0.000 1.390 141 A CB -0.689 18.342 19.000 0.052 0.000 1.000 141 A HN 0.438 nan 8.150 nan 0.000 0.703 142 G N 0.956 109.814 108.800 0.097 0.000 2.563 142 G HA2 0.407 4.357 3.960 -0.017 0.000 0.295 142 G HA3 0.407 4.357 3.960 -0.017 0.000 0.295 142 G C 0.194 175.219 174.900 0.208 0.000 0.874 142 G CA 0.238 45.426 45.100 0.146 0.000 1.642 142 G HN 0.615 nan 8.290 nan 0.000 0.483 143 F N 1.829 121.813 119.950 0.057 0.000 2.219 143 F HA 0.652 5.169 4.527 -0.017 0.000 0.249 143 F C 0.772 176.659 175.800 0.145 0.000 0.872 143 F CA -1.270 56.755 58.000 0.042 0.000 1.132 143 F CB 0.951 39.876 39.000 -0.124 0.000 1.994 143 F HN 0.439 nan 8.300 nan 0.000 0.603 144 F N 1.100 121.222 119.950 0.286 0.000 2.824 144 F HA 0.360 4.877 4.527 -0.017 0.000 0.368 144 F C -0.914 174.833 175.800 -0.088 0.000 1.398 144 F CA -1.066 56.984 58.000 0.083 0.000 1.142 144 F CB -0.549 38.536 39.000 0.141 0.000 1.997 144 F HN 0.202 nan 8.300 nan 0.000 0.598 145 L N 2.153 123.313 121.223 -0.106 0.000 3.963 145 L HA -0.248 4.081 4.340 -0.017 0.000 0.522 145 L C 0.060 176.777 176.870 -0.255 0.000 1.097 145 L CA 1.023 55.764 54.840 -0.165 0.000 0.727 145 L CB -0.456 41.574 42.059 -0.048 0.000 1.193 145 L HN 0.643 nan 8.230 nan 0.000 0.757 146 R N 4.175 124.366 120.500 -0.516 0.000 2.309 146 R HA 0.217 4.546 4.340 -0.017 0.000 0.331 146 R C 1.158 177.316 176.300 -0.237 0.000 1.116 146 R CA 0.325 56.185 56.100 -0.399 0.000 0.970 146 R CB 0.193 30.149 30.300 -0.574 0.000 1.024 146 R HN 0.722 nan 8.270 nan 0.000 0.472 147 E N 1.283 121.403 120.200 -0.133 0.000 4.072 147 E HA -0.403 3.937 4.350 -0.017 0.000 0.199 147 E C -0.011 176.544 176.600 -0.075 0.000 1.247 147 E CA 1.918 58.271 56.400 -0.079 0.000 2.229 147 E CB -0.665 28.995 29.700 -0.067 0.000 1.859 147 E HN 0.612 nan 8.360 nan 0.000 0.321 148 N N 0.194 118.834 118.700 -0.100 0.000 2.805 148 N HA 0.230 4.960 4.740 -0.017 0.000 0.216 148 N C -0.862 174.586 175.510 -0.103 0.000 1.447 148 N CA 0.385 53.384 53.050 -0.084 0.000 0.785 148 N CB 0.754 39.207 38.487 -0.056 0.000 1.458 148 N HN 0.342 nan 8.380 nan 0.000 0.547 149 E N -0.188 119.931 120.200 -0.135 0.000 4.124 149 E HA 0.459 4.799 4.350 -0.017 0.000 0.177 149 E C -0.830 175.704 176.600 -0.109 0.000 1.238 149 E CA -0.380 55.948 56.400 -0.121 0.000 0.753 149 E CB 0.667 30.288 29.700 -0.133 0.000 2.870 149 E HN 0.300 nan 8.360 nan 0.000 0.580 150 c N 0.000 118.524 118.600 -0.127 0.000 2.653 150 c HA 0.000 4.560 4.570 -0.017 0.000 0.325 150 c CA 0.000 56.277 56.329 -0.086 0.000 1.963 150 c CB 0.000 42.558 42.510 0.080 0.000 2.134 150 c HN 0.000 nan 8.230 nan 0.000 0.568