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 2i9a_1_C DATA FIRST_RESID 11 DATA SEQUENCE cDcLNGGTcV SNKYFSNIHW cNcPKKFGGQ HcEIDKSKTc YEGNGHFYRG DATA SEQUENCE KASTDTMGRP cLPWNSATVL QQTYHAHRSD ALQLGLGKHN YcRNPDNRRR DATA SEQUENCE PWcYVQVGLK PLVQEcMVHD cAD 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 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.113 174.090 0.038 0.000 1.270 11 c CA 0.000 56.178 56.329 -0.252 0.000 1.963 11 c CB 0.000 42.424 42.510 -0.144 0.000 2.134 12 D N 0.926 121.324 120.400 -0.003 0.000 2.803 12 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 12 D C -0.161 176.208 176.300 0.116 0.000 1.182 12 D CA 0.971 54.982 54.000 0.019 0.000 0.726 12 D CB -1.327 39.426 40.800 -0.078 0.000 0.987 12 D HN 0.614 nan 8.370 nan 0.000 0.412 13 c N 1.282 119.915 118.600 0.055 0.000 2.347 13 c HA 0.521 5.091 4.570 -0.000 0.000 0.353 13 c C 1.346 175.429 174.090 -0.012 0.000 1.273 13 c CA -0.933 55.430 56.329 0.056 0.000 1.861 13 c CB -0.049 42.468 42.510 0.012 0.000 2.420 13 c HN 0.327 nan 8.230 nan 0.000 0.542 14 L N 3.391 124.598 121.223 -0.026 0.000 2.448 14 L HA 0.446 4.786 4.340 -0.000 0.000 0.258 14 L C 0.734 177.464 176.870 -0.232 0.000 1.104 14 L CA -0.427 54.344 54.840 -0.116 0.000 0.800 14 L CB 0.261 42.252 42.059 -0.114 0.000 1.241 14 L HN 0.702 nan 8.230 nan 0.000 0.472 15 N N 1.140 119.646 118.700 -0.323 0.000 2.735 15 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 15 N C 0.770 176.051 175.510 -0.383 0.000 1.083 15 N CA 1.023 53.742 53.050 -0.553 0.000 0.703 15 N CB -1.119 36.560 38.487 -1.347 0.000 1.005 15 N HN 1.087 nan 8.380 nan 0.000 0.550 16 G N -2.020 106.658 108.800 -0.202 0.000 2.148 16 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.254 16 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.254 16 G C 0.584 175.439 174.900 -0.076 0.000 0.981 16 G CA 0.798 45.830 45.100 -0.113 0.000 0.670 16 G HN 0.892 nan 8.290 nan 0.000 0.528 17 G N -0.861 107.887 108.800 -0.086 0.000 2.569 17 G HA2 0.539 4.498 3.960 -0.000 0.000 0.249 17 G HA3 0.539 4.498 3.960 -0.000 0.000 0.249 17 G C -0.031 174.853 174.900 -0.028 0.000 1.216 17 G CA 0.681 45.762 45.100 -0.031 0.000 0.845 17 G HN 0.565 nan 8.290 nan 0.000 0.568 18 T N 0.004 114.550 114.554 -0.013 0.000 2.779 18 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 18 T C -0.112 174.546 174.700 -0.068 0.000 0.987 18 T CA -0.326 61.751 62.100 -0.038 0.000 0.966 18 T CB 1.162 70.014 68.868 -0.027 0.000 0.933 18 T HN 0.680 nan 8.240 nan 0.000 0.442 19 c N 5.271 123.813 118.600 -0.097 0.000 2.566 19 c HA 0.584 5.154 4.570 -0.000 0.000 0.393 19 c C 0.044 173.991 174.090 -0.239 0.000 1.309 19 c CA -0.276 55.964 56.329 -0.149 0.000 1.801 19 c CB -1.537 40.891 42.510 -0.137 0.000 2.493 19 c HN 0.681 nan 8.230 nan 0.000 0.575 20 V N 6.707 126.370 119.914 -0.419 0.000 2.384 20 V HA 0.632 4.751 4.120 -0.000 0.000 0.287 20 V C 0.120 175.841 176.094 -0.622 0.000 1.020 20 V CA 0.001 61.918 62.300 -0.638 0.000 0.850 20 V CB 1.597 32.725 31.823 -1.159 0.000 0.987 20 V HN 0.948 nan 8.190 nan 0.000 0.436 21 S N 3.772 119.249 115.700 -0.373 0.000 2.540 21 S HA 0.399 4.869 4.470 -0.000 0.000 0.275 21 S C -0.665 173.878 174.600 -0.095 0.000 1.123 21 S CA -0.719 57.377 58.200 -0.172 0.000 0.907 21 S CB 1.508 64.651 63.200 -0.095 0.000 1.081 21 S HN 0.810 nan 8.310 nan 0.000 0.476 22 N N 2.797 121.513 118.700 0.027 0.000 2.468 22 N HA 0.083 4.823 4.740 -0.000 0.000 0.265 22 N C 0.373 175.926 175.510 0.073 0.000 1.199 22 N CA 0.256 53.380 53.050 0.123 0.000 0.928 22 N CB 0.617 39.267 38.487 0.272 0.000 1.059 22 N HN 0.598 nan 8.380 nan 0.000 0.467 23 K N 3.254 123.635 120.400 -0.031 0.000 2.611 23 K HA -0.062 4.258 4.320 -0.000 0.000 0.193 23 K C -0.043 176.250 176.600 -0.512 0.000 1.026 23 K CA 0.754 56.876 56.287 -0.276 0.000 1.063 23 K CB 0.201 32.457 32.500 -0.406 0.000 0.839 23 K HN 0.599 nan 8.250 nan 0.000 0.505 24 Y N -1.927 118.390 120.300 0.029 0.000 2.460 24 Y HA 0.221 4.771 4.550 -0.000 0.000 0.276 24 Y C -0.069 175.619 175.900 -0.353 0.000 1.119 24 Y CA -0.658 57.361 58.100 -0.136 0.000 1.181 24 Y CB 0.894 39.290 38.460 -0.107 0.000 1.304 24 Y HN -0.135 nan 8.280 nan 0.000 0.536 25 F N 0.676 120.724 119.950 0.163 0.000 2.564 25 F HA 0.264 4.791 4.527 -0.000 0.000 0.368 25 F C 1.245 177.102 175.800 0.096 0.000 1.127 25 F CA -0.773 57.296 58.000 0.115 0.000 1.170 25 F CB 1.136 40.203 39.000 0.111 0.000 1.397 25 F HN -0.082 nan 8.300 nan 0.000 0.493 26 S N 0.338 116.148 115.700 0.183 0.000 2.419 26 S HA -0.245 4.225 4.470 -0.000 0.000 0.235 26 S C 1.824 176.603 174.600 0.298 0.000 1.019 26 S CA 1.581 59.886 58.200 0.175 0.000 0.982 26 S CB -0.391 62.864 63.200 0.091 0.000 0.789 26 S HN 0.692 nan 8.310 nan 0.000 0.490 27 N N 1.830 120.675 118.700 0.242 0.000 2.520 27 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 27 N C 0.356 175.865 175.510 -0.002 0.000 1.068 27 N CA 0.447 53.592 53.050 0.158 0.000 0.911 27 N CB -0.564 37.995 38.487 0.121 0.000 0.961 27 N HN 0.527 nan 8.380 nan 0.000 0.446 28 I N 2.844 123.482 120.570 0.112 0.000 2.287 28 I HA 0.172 4.341 4.170 -0.000 0.000 0.290 28 I C -0.070 176.130 176.117 0.139 0.000 1.069 28 I CA -0.405 60.948 61.300 0.089 0.000 1.237 28 I CB 0.050 38.137 38.000 0.145 0.000 1.418 28 I HN 0.205 nan 8.210 nan 0.000 0.481 29 H N 4.217 123.407 119.070 0.200 0.000 3.037 29 H HA 0.491 5.047 4.556 -0.000 0.000 0.336 29 H C -2.058 173.419 175.328 0.248 0.000 1.323 29 H CA -1.021 55.051 56.048 0.040 0.000 1.159 29 H CB 1.182 30.919 29.762 -0.041 0.000 1.882 29 H HN 0.594 nan 8.280 nan 0.000 0.535 30 W N 0.037 121.455 121.300 0.197 0.000 2.923 30 W HA 0.657 5.317 4.660 -0.000 0.000 0.373 30 W C -1.990 174.575 176.519 0.077 0.000 1.205 30 W CA -0.982 56.425 57.345 0.105 0.000 1.180 30 W CB 0.622 30.096 29.460 0.023 0.000 1.477 30 W HN 0.670 nan 8.180 nan 0.000 0.581 31 c N 2.540 121.294 118.600 0.255 0.000 2.355 31 c HA 0.497 5.067 4.570 -0.000 0.000 0.332 31 c C -0.316 173.916 174.090 0.237 0.000 1.255 31 c CA -0.472 55.934 56.329 0.128 0.000 1.792 31 c CB 0.377 42.937 42.510 0.084 0.000 2.300 31 c HN 0.477 nan 8.230 nan 0.000 0.515 32 N N 1.334 120.123 118.700 0.150 0.000 2.422 32 N HA 0.408 5.148 4.740 -0.000 0.000 0.266 32 N C -0.696 174.877 175.510 0.104 0.000 1.007 32 N CA -0.104 53.047 53.050 0.170 0.000 0.941 32 N CB 0.991 39.573 38.487 0.157 0.000 1.115 32 N HN 0.642 nan 8.380 nan 0.000 0.492 33 c N 2.759 121.427 118.600 0.114 0.000 2.366 33 c HA 0.551 5.121 4.570 -0.000 0.000 0.345 33 c C -1.622 172.539 174.090 0.117 0.000 1.209 33 c CA -1.067 55.329 56.329 0.112 0.000 2.050 33 c CB 0.934 43.529 42.510 0.142 0.000 2.359 33 c HN 0.608 nan 8.230 nan 0.000 0.527 34 P HA 0.187 nan 4.420 nan 0.000 0.272 34 P C 0.922 178.315 177.300 0.156 0.000 1.240 34 P CA -0.233 62.957 63.100 0.150 0.000 0.791 34 P CB 0.413 32.238 31.700 0.209 0.000 0.978 35 K N 0.392 120.849 120.400 0.095 0.000 2.074 35 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 35 K C 1.662 178.261 176.600 -0.003 0.000 1.048 35 K CA 1.760 58.073 56.287 0.043 0.000 0.926 35 K CB -0.759 31.753 32.500 0.020 0.000 0.713 35 K HN 0.511 nan 8.250 nan 0.000 0.444 36 K N -1.300 119.076 120.400 -0.040 0.000 2.486 36 K HA 0.129 4.449 4.320 -0.000 0.000 0.194 36 K C -0.121 176.155 176.600 -0.539 0.000 1.033 36 K CA 0.371 56.482 56.287 -0.293 0.000 1.004 36 K CB 0.087 32.336 32.500 -0.420 0.000 0.798 36 K HN 0.167 nan 8.250 nan 0.000 0.495 37 F N -0.307 119.632 119.950 -0.018 0.000 2.480 37 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 37 F C 0.881 176.678 175.800 -0.005 0.000 1.091 37 F CA -0.978 57.011 58.000 -0.019 0.000 0.972 37 F CB 1.912 40.906 39.000 -0.010 0.000 1.150 37 F HN -0.144 nan 8.300 nan 0.000 0.467 38 G N -0.029 108.866 108.800 0.158 0.000 3.211 38 G HA2 0.659 4.619 3.960 -0.000 0.000 0.262 38 G HA3 0.659 4.619 3.960 -0.000 0.000 0.262 38 G C -0.352 174.631 174.900 0.138 0.000 1.352 38 G CA -0.614 44.555 45.100 0.115 0.000 1.004 38 G HN 1.157 nan 8.290 nan 0.000 0.559 39 G N -3.496 105.377 108.800 0.121 0.000 2.758 39 G HA2 0.332 4.292 3.960 -0.000 0.000 0.686 39 G HA3 0.332 4.292 3.960 -0.000 0.000 0.686 39 G C 0.891 175.847 174.900 0.093 0.000 1.389 39 G CA 0.769 45.950 45.100 0.134 0.000 0.845 39 G HN 1.702 nan 8.290 nan 0.000 0.572 40 Q N -0.503 119.326 119.800 0.049 0.000 2.291 40 Q HA -0.050 4.290 4.340 -0.000 0.000 0.206 40 Q C 1.918 177.755 176.000 -0.271 0.000 0.976 40 Q CA 2.315 58.056 55.803 -0.103 0.000 0.875 40 Q CB -0.313 28.327 28.738 -0.163 0.000 0.927 40 Q HN 0.972 nan 8.270 nan 0.000 0.450 41 H N -2.378 116.757 119.070 0.108 0.000 2.581 41 H HA 0.258 4.814 4.556 -0.000 0.000 0.275 41 H C 0.489 175.844 175.328 0.045 0.000 1.126 41 H CA 0.074 56.166 56.048 0.073 0.000 1.097 41 H CB -0.044 29.752 29.762 0.056 0.000 1.626 41 H HN 0.609 nan 8.280 nan 0.000 0.565 42 c N 2.463 121.144 118.600 0.135 0.000 4.331 42 c HA -0.142 4.428 4.570 -0.000 0.000 0.293 42 c C 2.145 176.306 174.090 0.118 0.000 1.436 42 c CA 1.210 57.613 56.329 0.124 0.000 1.993 42 c CB -1.879 40.648 42.510 0.028 0.000 1.266 42 c HN 0.724 nan 8.230 nan 0.000 0.795 43 E N 0.022 120.315 120.200 0.156 0.000 2.474 43 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 43 E C 0.383 177.072 176.600 0.148 0.000 1.041 43 E CA 0.365 56.840 56.400 0.126 0.000 0.874 43 E CB 0.115 29.886 29.700 0.118 0.000 0.914 43 E HN 0.655 nan 8.360 nan 0.000 0.498 44 I N 3.122 123.790 120.570 0.164 0.000 2.312 44 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 44 I C 0.019 176.149 176.117 0.022 0.000 1.031 44 I CA -0.885 60.434 61.300 0.031 0.000 1.293 44 I CB 0.787 38.784 38.000 -0.005 0.000 1.403 44 I HN -0.080 nan 8.210 nan 0.000 0.484 45 D N 7.038 127.366 120.400 -0.121 0.000 2.374 45 D HA 0.090 4.729 4.640 -0.000 0.000 0.240 45 D C 1.003 177.070 176.300 -0.388 0.000 1.229 45 D CA -0.057 53.723 54.000 -0.366 0.000 0.895 45 D CB 0.913 41.555 40.800 -0.263 0.000 1.046 45 D HN 0.411 nan 8.370 nan 0.000 0.498 46 K N 1.266 121.429 120.400 -0.395 0.000 2.288 46 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 46 K C 1.602 178.060 176.600 -0.236 0.000 1.048 46 K CA 0.758 56.877 56.287 -0.279 0.000 0.956 46 K CB 0.228 32.603 32.500 -0.207 0.000 0.746 46 K HN 0.353 nan 8.250 nan 0.000 0.461 47 S N 0.235 115.779 115.700 -0.260 0.000 2.506 47 S HA 0.060 4.530 4.470 -0.000 0.000 0.219 47 S C 0.690 175.215 174.600 -0.125 0.000 1.031 47 S CA -0.298 57.798 58.200 -0.173 0.000 0.911 47 S CB 0.097 63.195 63.200 -0.170 0.000 0.812 47 S HN -0.062 nan 8.310 nan 0.000 0.497 48 K N 3.732 124.046 120.400 -0.144 0.000 2.453 48 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 48 K C 0.970 177.593 176.600 0.039 0.000 1.045 48 K CA 0.909 57.168 56.287 -0.046 0.000 1.059 48 K CB 0.426 32.890 32.500 -0.060 0.000 0.901 48 K HN 0.387 nan 8.250 nan 0.000 0.475 49 T N -0.028 114.566 114.554 0.067 0.000 3.069 49 T HA 0.176 4.526 4.350 -0.000 0.000 0.252 49 T C 0.636 175.402 174.700 0.111 0.000 1.053 49 T CA 0.063 62.210 62.100 0.079 0.000 0.964 49 T CB -0.879 68.012 68.868 0.038 0.000 1.005 49 T HN 0.592 nan 8.240 nan 0.000 0.532 50 c N 0.344 119.035 118.600 0.152 0.000 3.321 50 c HA 0.880 5.450 4.570 -0.000 0.000 0.329 50 c C -1.262 172.912 174.090 0.139 0.000 1.394 50 c CA -2.076 54.293 56.329 0.067 0.000 1.291 50 c CB 0.420 42.924 42.510 -0.010 0.000 1.606 50 c HN 0.547 nan 8.230 nan 0.000 0.463 51 Y N -0.365 119.922 120.300 -0.022 0.000 2.528 51 Y HA 0.874 5.424 4.550 -0.000 0.000 0.335 51 Y C -0.384 175.557 175.900 0.068 0.000 1.093 51 Y CA -0.898 57.221 58.100 0.032 0.000 1.134 51 Y CB 0.882 39.242 38.460 -0.167 0.000 1.253 51 Y HN 0.796 nan 8.280 nan 0.000 0.478 52 E N 1.190 121.541 120.200 0.251 0.000 2.207 52 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 52 E C 0.302 177.074 176.600 0.288 0.000 0.927 52 E CA -0.320 56.177 56.400 0.162 0.000 0.799 52 E CB 1.795 31.585 29.700 0.150 0.000 1.172 52 E HN 1.095 nan 8.360 nan 0.000 0.404 53 G N 3.279 112.201 108.800 0.203 0.000 2.596 53 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.304 53 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.304 53 G C 0.541 175.617 174.900 0.293 0.000 1.189 53 G CA 0.743 45.971 45.100 0.213 0.000 0.986 53 G HN 0.732 nan 8.290 nan 0.000 0.548 54 N N 2.290 121.120 118.700 0.217 0.000 2.230 54 N HA 0.400 5.140 4.740 -0.000 0.000 0.202 54 N C 1.651 177.165 175.510 0.005 0.000 1.119 54 N CA 1.325 54.449 53.050 0.123 0.000 0.851 54 N CB 0.198 38.715 38.487 0.049 0.000 0.990 54 N HN 2.388 nan 8.380 nan 0.000 0.497 55 G N 0.267 109.156 108.800 0.148 0.000 2.148 55 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.254 55 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.254 55 G C 0.714 175.638 174.900 0.040 0.000 0.981 55 G CA 0.673 45.813 45.100 0.067 0.000 0.670 55 G HN 0.601 nan 8.290 nan 0.000 0.528 56 H N -0.329 118.656 119.070 -0.142 0.000 2.390 56 H HA 0.002 4.557 4.556 -0.000 0.000 0.298 56 H C 1.850 176.867 175.328 -0.517 0.000 1.106 56 H CA 2.263 58.066 56.048 -0.410 0.000 1.297 56 H CB -0.216 29.178 29.762 -0.613 0.000 1.375 56 H HN 0.518 nan 8.280 nan 0.000 0.509 57 F N -1.364 118.603 119.950 0.028 0.000 2.664 57 F HA 0.120 4.647 4.527 0.000 0.000 0.303 57 F C -0.006 175.812 175.800 0.031 0.000 1.092 57 F CA -0.524 57.455 58.000 -0.034 0.000 1.305 57 F CB -0.639 38.370 39.000 0.015 0.000 1.054 57 F HN 0.060 nan 8.300 nan 0.000 0.565 58 Y N 2.682 123.020 120.300 0.064 0.000 2.632 58 Y HA 0.202 4.752 4.550 -0.000 0.000 0.329 58 Y C 0.883 176.782 175.900 -0.001 0.000 1.174 58 Y CA -0.103 58.029 58.100 0.054 0.000 1.469 58 Y CB 0.408 38.895 38.460 0.045 0.000 1.242 58 Y HN -0.031 nan 8.280 nan 0.000 0.540 59 R N 4.697 124.782 120.500 -0.692 0.000 2.616 59 R HA 0.237 4.577 4.340 -0.000 0.000 0.427 59 R C 0.495 176.357 176.300 -0.729 0.000 1.030 59 R CA 0.253 56.028 56.100 -0.542 0.000 1.133 59 R CB 0.389 30.581 30.300 -0.181 0.000 1.444 59 R HN 0.882 nan 8.270 nan 0.000 0.578 60 G N 0.654 108.614 108.800 -1.400 0.000 2.553 60 G HA2 0.118 4.078 3.960 -0.000 0.000 0.278 60 G HA3 0.118 4.078 3.960 -0.000 0.000 0.278 60 G C 0.294 174.829 174.900 -0.608 0.000 1.349 60 G CA -0.335 44.268 45.100 -0.828 0.000 1.037 60 G HN 0.057 nan 8.290 nan 0.000 0.508 61 K N -0.109 120.027 120.400 -0.440 0.000 2.455 61 K HA 0.402 4.722 4.320 -0.000 0.000 0.206 61 K C 0.741 177.238 176.600 -0.172 0.000 1.027 61 K CA -0.203 55.611 56.287 -0.788 0.000 1.113 61 K CB 1.060 33.069 32.500 -0.818 0.000 0.850 61 K HN 0.484 nan 8.250 nan 0.000 0.503 62 A N 1.606 124.491 122.820 0.109 0.000 2.531 62 A HA 0.096 4.416 4.320 -0.000 0.000 0.236 62 A C 0.831 178.559 177.584 0.241 0.000 1.062 62 A CA 0.485 52.615 52.037 0.155 0.000 0.760 62 A CB 0.070 19.146 19.000 0.126 0.000 0.995 62 A HN 0.316 nan 8.150 nan 0.000 0.501 63 S N -0.257 115.558 115.700 0.193 0.000 3.101 63 S HA 0.341 4.811 4.470 -0.000 0.000 0.252 63 S C 0.053 174.717 174.600 0.106 0.000 0.920 63 S CA 0.385 58.715 58.200 0.216 0.000 1.158 63 S CB -0.608 62.762 63.200 0.285 0.000 1.125 63 S HN 1.595 nan 8.310 nan 0.000 0.608 64 T N -0.351 114.247 114.554 0.074 0.000 2.883 64 T HA 0.703 5.053 4.350 -0.000 0.000 0.296 64 T C -1.009 173.709 174.700 0.030 0.000 1.117 64 T CA -0.526 61.600 62.100 0.043 0.000 1.006 64 T CB 1.771 70.660 68.868 0.036 0.000 1.191 64 T HN 0.184 nan 8.240 nan 0.000 0.508 65 D N -0.415 120.000 120.400 0.026 0.000 2.511 65 D HA 0.235 4.875 4.640 -0.000 0.000 0.276 65 D C 1.642 177.953 176.300 0.018 0.000 1.220 65 D CA 0.079 54.094 54.000 0.025 0.000 1.077 65 D CB -0.073 40.747 40.800 0.033 0.000 1.126 65 D HN 0.686 nan 8.370 nan 0.000 0.583 66 T N -3.227 111.339 114.554 0.020 0.000 3.007 66 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 66 T C 1.523 176.239 174.700 0.027 0.000 1.107 66 T CA 0.659 62.772 62.100 0.022 0.000 1.118 66 T CB -0.314 68.572 68.868 0.030 0.000 0.889 66 T HN 0.343 nan 8.240 nan 0.000 0.506 67 M N 0.654 120.269 119.600 0.024 0.000 2.495 67 M HA 0.326 4.806 4.480 -0.000 0.000 0.237 67 M C 1.871 178.184 176.300 0.022 0.000 1.131 67 M CA 0.753 56.066 55.300 0.023 0.000 1.032 67 M CB -0.520 32.092 32.600 0.020 0.000 1.513 67 M HN 0.607 nan 8.290 nan 0.000 0.488 68 G N 1.937 110.751 108.800 0.023 0.000 2.143 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 68 G C 0.081 174.994 174.900 0.021 0.000 0.981 68 G CA -0.081 45.033 45.100 0.023 0.000 0.665 68 G HN 0.449 nan 8.290 nan 0.000 0.528 69 R N 1.189 121.701 120.500 0.020 0.000 2.441 69 R HA 0.429 4.769 4.340 -0.000 0.000 0.284 69 R C -2.170 174.139 176.300 0.016 0.000 1.070 69 R CA -1.512 54.598 56.100 0.016 0.000 1.047 69 R CB 0.776 31.085 30.300 0.015 0.000 1.016 69 R HN 0.149 nan 8.270 nan 0.000 0.477 70 P HA 0.011 nan 4.420 nan 0.000 0.271 70 P C -0.253 177.040 177.300 -0.011 0.000 1.216 70 P CA -0.295 62.808 63.100 0.006 0.000 0.776 70 P CB 0.538 32.237 31.700 -0.001 0.000 0.881 71 c N 3.404 121.991 118.600 -0.021 0.000 2.676 71 c HA 0.157 4.727 4.570 -0.000 0.000 0.416 71 c C 1.297 175.310 174.090 -0.129 0.000 1.299 71 c CA -0.268 56.014 56.329 -0.079 0.000 2.048 71 c CB -0.991 41.461 42.510 -0.097 0.000 2.713 71 c HN 0.467 nan 8.230 nan 0.000 0.624 72 L N 4.497 125.616 121.223 -0.172 0.000 2.380 72 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 72 L C -1.947 174.725 176.870 -0.331 0.000 1.138 72 L CA -1.273 53.456 54.840 -0.184 0.000 0.832 72 L CB 0.386 42.369 42.059 -0.127 0.000 1.124 72 L HN 0.396 nan 8.230 nan 0.000 0.454 73 P HA -0.059 nan 4.420 nan 0.000 0.269 73 P C -0.297 176.840 177.300 -0.271 0.000 1.209 73 P CA 0.079 63.020 63.100 -0.265 0.000 0.776 73 P CB 0.354 31.972 31.700 -0.136 0.000 0.876 74 W N 1.394 122.621 121.300 -0.123 0.000 2.525 74 W HA -0.082 4.578 4.660 0.000 0.000 0.259 74 W C 1.583 178.047 176.519 -0.092 0.000 1.253 74 W CA 0.662 57.962 57.345 -0.075 0.000 1.262 74 W CB -0.686 28.678 29.460 -0.159 0.000 1.122 74 W HN 0.394 nan 8.180 nan 0.000 0.607 75 N N 0.317 119.031 118.700 0.023 0.000 2.214 75 N HA 0.001 4.741 4.740 -0.000 0.000 0.214 75 N C 0.137 175.585 175.510 -0.104 0.000 1.132 75 N CA 0.373 53.372 53.050 -0.086 0.000 0.856 75 N CB -0.754 37.728 38.487 -0.009 0.000 1.020 75 N HN -0.064 nan 8.380 nan 0.000 0.509 76 S N -0.763 114.880 115.700 -0.094 0.000 2.579 76 S HA 0.481 4.951 4.470 -0.000 0.000 0.275 76 S C 1.512 176.044 174.600 -0.113 0.000 1.345 76 S CA -0.170 57.974 58.200 -0.094 0.000 1.031 76 S CB 1.429 64.568 63.200 -0.101 0.000 0.892 76 S HN 0.330 nan 8.310 nan 0.000 0.529 77 A N 2.887 125.653 122.820 -0.091 0.000 1.917 77 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 77 A C 2.279 179.794 177.584 -0.116 0.000 1.182 77 A CA 2.262 54.241 52.037 -0.096 0.000 0.633 77 A CB -1.915 17.046 19.000 -0.065 0.000 0.819 77 A HN 0.915 nan 8.150 nan 0.000 0.448 78 T N -0.455 114.032 114.554 -0.112 0.000 2.708 78 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 78 T C 1.855 176.442 174.700 -0.189 0.000 1.037 78 T CA 1.673 63.694 62.100 -0.132 0.000 1.146 78 T CB -0.429 68.370 68.868 -0.115 0.000 0.865 78 T HN 0.176 nan 8.240 nan 0.000 0.435 79 V N 1.480 121.277 119.914 -0.194 0.000 2.515 79 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 79 V C 2.354 178.365 176.094 -0.137 0.000 1.058 79 V CA 1.146 63.312 62.300 -0.224 0.000 1.064 79 V CB -0.691 31.064 31.823 -0.114 0.000 0.675 79 V HN 0.453 nan 8.190 nan 0.000 0.461 80 L N 0.180 121.289 121.223 -0.190 0.000 2.447 80 L HA -0.164 4.175 4.340 -0.000 0.000 0.225 80 L C 2.286 178.958 176.870 -0.329 0.000 1.148 80 L CA 0.869 55.487 54.840 -0.371 0.000 0.808 80 L CB -0.371 41.469 42.059 -0.365 0.000 0.928 80 L HN 0.413 nan 8.230 nan 0.000 0.448 81 Q N -1.101 118.581 119.800 -0.197 0.000 2.356 81 Q HA 0.132 4.472 4.340 -0.000 0.000 0.205 81 Q C 0.591 176.534 176.000 -0.095 0.000 0.901 81 Q CA 0.365 56.085 55.803 -0.138 0.000 0.938 81 Q CB 0.289 28.958 28.738 -0.115 0.000 1.081 81 Q HN 0.440 nan 8.270 nan 0.000 0.517 82 Q N -0.239 119.505 119.800 -0.094 0.000 2.166 82 Q HA 0.270 4.610 4.340 -0.000 0.000 0.226 82 Q C 1.267 177.348 176.000 0.134 0.000 0.989 82 Q CA -0.161 55.614 55.803 -0.047 0.000 0.966 82 Q CB 0.404 28.934 28.738 -0.348 0.000 1.173 82 Q HN -0.027 nan 8.270 nan 0.000 0.509 83 T N -0.184 114.455 114.554 0.141 0.000 2.788 83 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 83 T C -0.032 174.542 174.700 -0.209 0.000 1.044 83 T CA 1.559 63.614 62.100 -0.074 0.000 1.139 83 T CB -0.123 68.599 68.868 -0.244 0.000 0.867 83 T HN 0.294 nan 8.240 nan 0.000 0.454 84 Y N 2.922 123.500 120.300 0.464 0.000 2.345 84 Y HA 0.422 4.971 4.550 -0.001 0.000 0.331 84 Y C 0.527 176.727 175.900 0.499 0.000 0.959 84 Y CA -1.522 56.808 58.100 0.383 0.000 1.204 84 Y CB 0.576 39.357 38.460 0.534 0.000 1.135 84 Y HN 0.278 nan 8.280 nan 0.000 0.477 85 H N -0.577 118.715 119.070 0.369 0.000 2.990 85 H HA 0.646 5.202 4.556 -0.000 0.000 0.336 85 H C -0.337 175.081 175.328 0.151 0.000 1.306 85 H CA -0.774 55.453 56.048 0.299 0.000 1.118 85 H CB 1.516 31.348 29.762 0.117 0.000 1.856 85 H HN 0.495 nan 8.280 nan 0.000 0.538 86 A N 0.029 123.015 122.820 0.276 0.000 2.209 86 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 86 A C 0.862 178.657 177.584 0.351 0.000 1.158 86 A CA 0.787 52.937 52.037 0.188 0.000 0.742 86 A CB -1.095 17.996 19.000 0.150 0.000 0.790 86 A HN 0.765 nan 8.150 nan 0.000 0.472 87 H N -1.008 118.315 119.070 0.422 0.000 2.549 87 H HA 0.178 4.734 4.556 0.000 0.000 0.279 87 H C 0.211 175.678 175.328 0.232 0.000 1.018 87 H CA -0.753 55.475 56.048 0.301 0.000 1.175 87 H CB 0.311 30.211 29.762 0.231 0.000 1.485 87 H HN 0.349 nan 8.280 nan 0.000 0.543 88 R N 0.448 121.006 120.500 0.096 0.000 2.734 88 R HA 0.030 4.369 4.340 -0.000 0.000 0.266 88 R C 1.116 177.435 176.300 0.032 0.000 1.044 88 R CA -0.103 55.976 56.100 -0.035 0.000 1.128 88 R CB 0.668 30.840 30.300 -0.214 0.000 1.010 88 R HN 0.100 nan 8.270 nan 0.000 0.461 89 S N 1.212 116.928 115.700 0.027 0.000 2.419 89 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 89 S C 0.754 175.353 174.600 -0.002 0.000 1.016 89 S CA 1.659 59.869 58.200 0.018 0.000 0.974 89 S CB -0.153 63.058 63.200 0.017 0.000 0.786 89 S HN 0.708 nan 8.310 nan 0.000 0.492 90 D N 0.359 120.752 120.400 -0.011 0.000 2.427 90 D HA 0.393 5.033 4.640 -0.000 0.000 0.224 90 D C 1.120 177.398 176.300 -0.037 0.000 1.157 90 D CA 0.258 54.248 54.000 -0.018 0.000 0.828 90 D CB -0.208 40.592 40.800 0.000 0.000 0.974 90 D HN 0.203 nan 8.370 nan 0.000 0.498 91 A N 0.574 123.371 122.820 -0.038 0.000 1.933 91 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 91 A C 2.079 179.623 177.584 -0.067 0.000 1.175 91 A CA 0.718 52.721 52.037 -0.056 0.000 0.628 91 A CB -0.683 18.311 19.000 -0.009 0.000 0.814 91 A HN 0.396 nan 8.150 nan 0.000 0.444 92 L N -0.418 120.768 121.223 -0.062 0.000 2.017 92 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 92 L C 3.007 179.833 176.870 -0.074 0.000 1.073 92 L CA 2.318 57.108 54.840 -0.083 0.000 0.745 92 L CB -0.580 41.373 42.059 -0.177 0.000 0.894 92 L HN 0.606 nan 8.230 nan 0.000 0.432 93 Q N 0.053 119.812 119.800 -0.068 0.000 2.181 93 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 93 Q C 1.970 177.922 176.000 -0.081 0.000 0.980 93 Q CA 1.497 57.270 55.803 -0.050 0.000 0.862 93 Q CB -0.481 28.243 28.738 -0.023 0.000 0.905 93 Q HN 0.759 nan 8.270 nan 0.000 0.429 94 L N -0.913 120.240 121.223 -0.118 0.000 2.558 94 L HA 0.336 4.676 4.340 -0.000 0.000 0.225 94 L C 1.735 178.452 176.870 -0.256 0.000 1.128 94 L CA 0.516 55.232 54.840 -0.207 0.000 0.868 94 L CB -0.144 41.803 42.059 -0.187 0.000 1.006 94 L HN 0.606 nan 8.230 nan 0.000 0.454 95 G N 1.241 109.943 108.800 -0.163 0.000 2.176 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 95 G C 0.043 174.851 174.900 -0.153 0.000 1.024 95 G CA -0.141 44.899 45.100 -0.101 0.000 0.755 95 G HN 0.256 nan 8.290 nan 0.000 0.507 96 L N 0.552 121.597 121.223 -0.296 0.000 2.255 96 L HA 0.689 5.029 4.340 -0.000 0.000 0.289 96 L C 1.050 177.784 176.870 -0.226 0.000 1.046 96 L CA -0.024 54.495 54.840 -0.534 0.000 0.816 96 L CB 1.048 42.781 42.059 -0.544 0.000 1.197 96 L HN 0.275 nan 8.230 nan 0.000 0.427 97 G N 2.250 110.831 108.800 -0.364 0.000 3.135 97 G HA2 0.386 4.345 3.960 -0.000 0.000 0.278 97 G HA3 0.386 4.345 3.960 -0.000 0.000 0.278 97 G C -0.711 174.071 174.900 -0.196 0.000 1.302 97 G CA -0.698 44.333 45.100 -0.115 0.000 0.880 97 G HN 0.447 nan 8.290 nan 0.000 0.574 98 K N 1.500 121.908 120.400 0.014 0.000 2.480 98 K HA 0.295 4.615 4.320 -0.000 0.000 0.241 98 K C -0.514 176.104 176.600 0.031 0.000 1.261 98 K CA 0.050 56.355 56.287 0.029 0.000 1.193 98 K CB -0.446 32.106 32.500 0.086 0.000 1.598 98 K HN 0.696 nan 8.250 nan 0.000 0.278 99 H N -1.944 117.115 119.070 -0.018 0.000 2.932 99 H HA 0.206 4.761 4.556 -0.000 0.000 0.307 99 H C -0.714 174.489 175.328 -0.207 0.000 1.391 99 H CA -1.306 54.575 56.048 -0.280 0.000 1.130 99 H CB 0.288 29.659 29.762 -0.653 0.000 1.836 99 H HN 0.065 nan 8.280 nan 0.000 0.522 100 N N 0.085 118.659 118.700 -0.211 0.000 2.467 100 N HA 0.101 4.841 4.740 -0.000 0.000 0.278 100 N C -1.278 174.304 175.510 0.119 0.000 1.306 100 N CA -0.425 52.536 53.050 -0.148 0.000 0.905 100 N CB -0.360 38.028 38.487 -0.165 0.000 1.236 100 N HN 0.409 nan 8.380 nan 0.000 0.509 101 Y N 0.353 121.043 120.300 0.650 0.000 2.309 101 Y HA 0.300 4.850 4.550 -0.000 0.000 0.327 101 Y C 1.239 177.444 175.900 0.507 0.000 1.172 101 Y CA -1.696 56.645 58.100 0.402 0.000 1.280 101 Y CB 0.482 38.999 38.460 0.096 0.000 1.234 101 Y HN 0.071 nan 8.280 nan 0.000 0.512 102 c N 5.202 124.093 118.600 0.484 0.000 2.657 102 c HA 0.396 4.965 4.570 -0.000 0.000 0.420 102 c C 0.653 174.903 174.090 0.267 0.000 1.323 102 c CA -0.534 55.977 56.329 0.304 0.000 1.894 102 c CB -0.688 41.898 42.510 0.127 0.000 2.681 102 c HN 0.689 nan 8.230 nan 0.000 0.613 103 R N 1.763 122.236 120.500 -0.045 0.000 2.795 103 R HA 0.410 4.750 4.340 -0.000 0.000 0.268 103 R C -1.034 174.896 176.300 -0.617 0.000 1.041 103 R CA -0.740 55.184 56.100 -0.293 0.000 0.927 103 R CB 1.132 31.093 30.300 -0.565 0.000 1.235 103 R HN 0.652 nan 8.270 nan 0.000 0.463 104 N N 1.284 119.717 118.700 -0.445 0.000 2.711 104 N HA 0.210 4.950 4.740 -0.000 0.000 0.263 104 N C -2.073 173.377 175.510 -0.099 0.000 1.667 104 N CA -1.482 51.411 53.050 -0.262 0.000 0.785 104 N CB 0.783 39.225 38.487 -0.075 0.000 1.231 104 N HN 0.150 nan 8.380 nan 0.000 0.503 105 P HA -0.030 nan 4.420 nan 0.000 0.221 105 P C 0.066 177.331 177.300 -0.059 0.000 1.150 105 P CA 1.153 64.118 63.100 -0.225 0.000 0.800 105 P CB 0.293 31.709 31.700 -0.474 0.000 0.787 106 D N -2.115 118.209 120.400 -0.127 0.000 2.402 106 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 106 D C 0.037 176.305 176.300 -0.053 0.000 1.128 106 D CA -0.705 53.252 54.000 -0.072 0.000 0.833 106 D CB -1.156 39.586 40.800 -0.096 0.000 0.971 106 D HN -0.107 nan 8.370 nan 0.000 0.503 107 N N 1.705 120.364 118.700 -0.068 0.000 2.738 107 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 107 N C -0.153 175.326 175.510 -0.053 0.000 1.047 107 N CA 0.474 53.446 53.050 -0.131 0.000 0.707 107 N CB -0.435 37.898 38.487 -0.257 0.000 0.937 107 N HN 0.373 nan 8.380 nan 0.000 0.545 108 R N 0.826 121.332 120.500 0.010 0.000 2.954 108 R HA 0.105 4.445 4.340 -0.000 0.000 0.276 108 R C 1.783 178.077 176.300 -0.010 0.000 1.218 108 R CA -0.379 55.708 56.100 -0.023 0.000 1.149 108 R CB 0.135 30.399 30.300 -0.060 0.000 1.112 108 R HN 0.333 nan 8.270 nan 0.000 0.577 109 R N 0.330 120.819 120.500 -0.018 0.000 2.115 109 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 109 R C 0.283 176.569 176.300 -0.022 0.000 1.111 109 R CA 1.403 57.501 56.100 -0.005 0.000 0.976 109 R CB 0.244 30.543 30.300 -0.001 0.000 0.870 109 R HN 0.570 nan 8.270 nan 0.000 0.445 110 R N -1.681 118.777 120.500 -0.070 0.000 2.741 110 R HA 0.406 4.746 4.340 -0.000 0.000 0.274 110 R C -3.142 173.030 176.300 -0.214 0.000 1.029 110 R CA -1.965 53.957 56.100 -0.297 0.000 0.880 110 R CB 0.842 30.969 30.300 -0.288 0.000 1.264 110 R HN -0.225 nan 8.270 nan 0.000 0.465 111 P HA 0.082 nan 4.420 nan 0.000 0.269 111 P C -0.914 176.364 177.300 -0.037 0.000 1.215 111 P CA -0.086 62.852 63.100 -0.271 0.000 0.780 111 P CB 0.314 31.757 31.700 -0.427 0.000 0.898 112 W N 0.664 121.916 121.300 -0.080 0.000 3.018 112 W HA 0.621 5.281 4.660 0.000 0.000 0.352 112 W C -1.607 174.931 176.519 0.031 0.000 1.230 112 W CA -0.922 56.388 57.345 -0.058 0.000 1.162 112 W CB 0.370 29.769 29.460 -0.102 0.000 1.483 112 W HN 0.613 nan 8.180 nan 0.000 0.584 113 c N -1.100 117.645 118.600 0.242 0.000 3.318 113 c HA 0.708 5.278 4.570 -0.000 0.000 0.322 113 c C -1.038 173.102 174.090 0.084 0.000 1.398 113 c CA -0.990 55.318 56.329 -0.034 0.000 1.339 113 c CB 1.079 43.501 42.510 -0.146 0.000 1.668 113 c HN 0.604 nan 8.230 nan 0.000 0.462 114 Y N 0.608 120.909 120.300 0.002 0.000 2.319 114 Y HA 0.589 5.139 4.550 -0.001 0.000 0.328 114 Y C 0.611 176.477 175.900 -0.056 0.000 1.133 114 Y CA -0.040 58.078 58.100 0.030 0.000 1.265 114 Y CB 0.870 39.309 38.460 -0.034 0.000 1.218 114 Y HN 0.609 nan 8.280 nan 0.000 0.508 115 V N 2.997 123.006 119.914 0.157 0.000 2.789 115 V HA 0.254 4.374 4.120 -0.000 0.000 0.311 115 V C -0.607 175.521 176.094 0.057 0.000 1.073 115 V CA -1.277 61.064 62.300 0.067 0.000 0.921 115 V CB 2.035 33.890 31.823 0.052 0.000 1.009 115 V HN 0.572 nan 8.190 nan 0.000 0.426 116 Q N 2.566 122.379 119.800 0.022 0.000 2.281 116 Q HA 0.385 4.725 4.340 -0.000 0.000 0.267 116 Q C -0.995 175.014 176.000 0.015 0.000 1.053 116 Q CA 0.383 56.193 55.803 0.011 0.000 0.905 116 Q CB 0.971 29.706 28.738 -0.005 0.000 1.195 116 Q HN 0.548 nan 8.270 nan 0.000 0.398 117 V N 5.576 125.500 119.914 0.016 0.000 2.357 117 V HA 0.647 4.767 4.120 -0.000 0.000 0.281 117 V C 0.817 176.915 176.094 0.007 0.000 1.015 117 V CA 0.140 62.448 62.300 0.014 0.000 0.827 117 V CB 0.370 32.204 31.823 0.019 0.000 1.018 117 V HN 1.043 nan 8.190 nan 0.000 0.432 118 G N 4.319 113.121 108.800 0.003 0.000 2.561 118 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.289 118 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.289 118 G C 0.587 175.485 174.900 -0.004 0.000 1.169 118 G CA 0.555 45.654 45.100 -0.001 0.000 0.980 118 G HN 0.621 nan 8.290 nan 0.000 0.550 119 L N 0.868 122.088 121.223 -0.006 0.000 2.591 119 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 119 L C 1.093 177.954 176.870 -0.015 0.000 1.133 119 L CA 0.659 55.493 54.840 -0.011 0.000 0.880 119 L CB -0.253 41.800 42.059 -0.011 0.000 1.033 119 L HN 0.301 nan 8.230 nan 0.000 0.450 120 K N 0.132 120.527 120.400 -0.009 0.000 2.443 120 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 120 K C -2.686 173.914 176.600 -0.001 0.000 0.972 120 K CA -1.900 54.380 56.287 -0.012 0.000 0.833 120 K CB 2.094 34.591 32.500 -0.005 0.000 1.317 120 K HN -0.325 nan 8.250 nan 0.000 0.441 121 P HA 0.284 nan 4.420 nan 0.000 0.284 121 P C -1.197 176.174 177.300 0.118 0.000 1.253 121 P CA -0.532 62.591 63.100 0.039 0.000 0.800 121 P CB 0.761 32.432 31.700 -0.048 0.000 0.961 122 L N 3.045 124.363 121.223 0.158 0.000 2.362 122 L HA 0.336 4.675 4.340 -0.000 0.000 0.271 122 L C -0.120 176.854 176.870 0.173 0.000 1.002 122 L CA -0.893 54.033 54.840 0.145 0.000 0.818 122 L CB 2.082 44.181 42.059 0.066 0.000 1.298 122 L HN 0.106 nan 8.230 nan 0.000 0.420 123 V N 3.699 123.661 119.914 0.080 0.000 2.479 123 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 123 V C 0.008 176.087 176.094 -0.024 0.000 1.031 123 V CA -0.279 61.972 62.300 -0.082 0.000 1.038 123 V CB 0.495 32.032 31.823 -0.476 0.000 0.981 123 V HN 0.633 nan 8.190 nan 0.000 0.478 124 Q N 2.857 122.699 119.800 0.071 0.000 2.375 124 Q HA 0.371 4.711 4.340 -0.000 0.000 0.271 124 Q C -0.281 175.787 176.000 0.115 0.000 1.074 124 Q CA -0.711 55.131 55.803 0.064 0.000 0.808 124 Q CB 2.581 31.355 28.738 0.060 0.000 1.327 124 Q HN 0.865 nan 8.270 nan 0.000 0.441 125 E N 0.795 121.037 120.200 0.069 0.000 2.414 125 E HA -0.001 4.349 4.350 -0.000 0.000 0.263 125 E C -0.564 176.066 176.600 0.050 0.000 1.000 125 E CA -0.086 56.354 56.400 0.068 0.000 0.914 125 E CB 0.700 30.420 29.700 0.033 0.000 0.948 125 E HN 0.554 nan 8.360 nan 0.000 0.444 126 c N 4.955 123.571 118.600 0.026 0.000 2.605 126 c HA 0.209 4.779 4.570 -0.000 0.000 0.404 126 c C 0.754 174.807 174.090 -0.061 0.000 1.284 126 c CA -0.414 55.904 56.329 -0.018 0.000 2.199 126 c CB -0.293 42.176 42.510 -0.068 0.000 2.647 126 c HN 0.928 nan 8.230 nan 0.000 0.604 127 M N 6.483 126.044 119.600 -0.064 0.000 3.237 127 M HA 0.482 4.962 4.480 -0.000 0.000 0.266 127 M C -0.730 175.436 176.300 -0.223 0.000 1.456 127 M CA 0.382 55.606 55.300 -0.126 0.000 1.593 127 M CB -0.353 32.211 32.600 -0.059 0.000 1.129 127 M HN 0.592 nan 8.290 nan 0.000 0.547 128 V N 4.037 123.763 119.914 -0.314 0.000 3.048 128 V HA 0.532 4.652 4.120 -0.000 0.000 0.303 128 V C -1.339 174.583 176.094 -0.286 0.000 1.214 128 V CA -0.687 61.423 62.300 -0.317 0.000 0.984 128 V CB 2.256 33.927 31.823 -0.253 0.000 1.054 128 V HN 0.701 nan 8.190 nan 0.000 0.430 129 H N 2.469 121.572 119.070 0.055 0.000 2.595 129 H HA 0.451 5.007 4.556 -0.000 0.000 0.346 129 H C -0.810 174.270 175.328 -0.413 0.000 1.181 129 H CA -0.616 55.409 56.048 -0.039 0.000 1.242 129 H CB 1.751 31.480 29.762 -0.055 0.000 1.652 129 H HN 0.729 nan 8.280 nan 0.000 0.548 130 D N 0.279 120.387 120.400 -0.485 0.000 2.425 130 D HA -0.025 4.615 4.640 -0.000 0.000 0.247 130 D C 0.830 176.912 176.300 -0.363 0.000 1.147 130 D CA -0.182 53.317 54.000 -0.835 0.000 0.879 130 D CB 0.883 41.402 40.800 -0.467 0.000 1.179 130 D HN 0.380 nan 8.370 nan 0.000 0.456 131 c N 3.575 121.989 118.600 -0.310 0.000 2.413 131 c HA -0.116 4.453 4.570 -0.000 0.000 0.277 131 c C 2.580 176.612 174.090 -0.096 0.000 1.265 131 c CA 1.017 57.268 56.329 -0.130 0.000 1.752 131 c CB -1.221 41.248 42.510 -0.069 0.000 1.998 131 c HN 0.783 nan 8.230 nan 0.000 0.489 132 A N -0.606 122.149 122.820 -0.107 0.000 2.019 132 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 132 A C 0.408 177.953 177.584 -0.066 0.000 1.164 132 A CA 1.863 53.859 52.037 -0.067 0.000 0.644 132 A CB -0.178 18.790 19.000 -0.053 0.000 0.805 132 A HN 0.691 nan 8.150 nan 0.000 0.449 133 D N 0.000 120.346 120.400 -0.091 0.000 6.856 133 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 133 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 133 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683