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 2i9b_1_C DATA FIRST_RESID 11 DATA SEQUENCE cDcLNGGTcV SNKYFSNIHW cNcPKKFGGQ HcEIDKSKTc YEGNGHFYRG DATA SEQUENCE KASTDTMGRP cLPWNSATVL QQTYHAHRSD ALQLGLGKHN YcRNPDNRRR DATA SEQUENCE PWcYVQVGLK PLVQEcMVHD cA 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 0.000 174.158 174.090 0.113 0.000 1.270 11 c CA 0.000 56.347 56.329 0.030 0.000 1.963 11 c CB 0.000 42.509 42.510 -0.002 0.000 2.134 12 D N 0.745 121.185 120.400 0.067 0.000 2.803 12 D HA -0.170 4.470 4.640 0.000 0.000 0.233 12 D C -0.496 175.891 176.300 0.145 0.000 1.182 12 D CA 0.537 54.581 54.000 0.073 0.000 0.726 12 D CB -0.998 39.823 40.800 0.036 0.000 0.987 12 D HN 0.666 nan 8.370 nan 0.000 0.412 13 c N 3.004 121.652 118.600 0.079 0.000 2.281 13 c HA 0.465 5.035 4.570 0.000 0.000 0.336 13 c C 1.315 175.408 174.090 0.004 0.000 1.217 13 c CA -1.098 55.270 56.329 0.065 0.000 1.730 13 c CB -0.860 41.661 42.510 0.017 0.000 2.338 13 c HN 0.366 nan 8.230 nan 0.000 0.521 14 L N 2.997 124.219 121.223 -0.002 0.000 2.470 14 L HA 0.236 4.576 4.340 0.000 0.000 0.243 14 L C 0.976 177.732 176.870 -0.190 0.000 1.227 14 L CA -0.072 54.717 54.840 -0.086 0.000 0.824 14 L CB 0.045 42.055 42.059 -0.083 0.000 1.175 14 L HN 0.779 nan 8.230 nan 0.000 0.503 15 N N 0.225 118.751 118.700 -0.290 0.000 2.716 15 N HA -0.227 4.513 4.740 0.000 0.000 0.250 15 N C 0.760 176.080 175.510 -0.317 0.000 1.033 15 N CA 0.357 53.121 53.050 -0.477 0.000 0.727 15 N CB -1.045 36.768 38.487 -1.124 0.000 0.950 15 N HN 1.049 nan 8.380 nan 0.000 0.541 16 G N -1.812 106.883 108.800 -0.174 0.000 2.328 16 G HA2 -0.308 3.653 3.960 0.000 0.000 0.256 16 G HA3 -0.308 3.653 3.960 0.000 0.000 0.256 16 G C 0.635 175.492 174.900 -0.072 0.000 1.014 16 G CA 0.363 45.401 45.100 -0.102 0.000 0.620 16 G HN 0.922 nan 8.290 nan 0.000 0.530 17 G N 0.665 109.418 108.800 -0.079 0.000 2.474 17 G HA2 0.519 4.479 3.960 0.000 0.000 0.233 17 G HA3 0.519 4.479 3.960 0.000 0.000 0.233 17 G C 0.483 175.359 174.900 -0.040 0.000 1.278 17 G CA 1.500 46.578 45.100 -0.038 0.000 0.861 17 G HN 1.529 nan 8.290 nan 0.000 0.567 18 T N -1.781 112.746 114.554 -0.044 0.000 2.930 18 T HA 0.437 4.787 4.350 0.000 0.000 0.290 18 T C -0.316 174.324 174.700 -0.101 0.000 1.052 18 T CA -0.931 61.132 62.100 -0.062 0.000 1.017 18 T CB 1.715 70.548 68.868 -0.058 0.000 1.137 18 T HN 0.605 nan 8.240 nan 0.000 0.511 19 c N 2.785 121.322 118.600 -0.105 0.000 2.303 19 c HA 0.686 5.256 4.570 0.000 0.000 0.341 19 c C 0.222 174.167 174.090 -0.242 0.000 1.244 19 c CA -0.209 56.029 56.329 -0.151 0.000 1.765 19 c CB -1.593 40.880 42.510 -0.061 0.000 2.379 19 c HN 0.721 nan 8.230 nan 0.000 0.530 20 V N 6.298 125.906 119.914 -0.510 0.000 2.834 20 V HA 0.813 4.933 4.120 0.000 0.000 0.313 20 V C 0.302 175.900 176.094 -0.827 0.000 1.060 20 V CA -0.105 61.769 62.300 -0.709 0.000 0.989 20 V CB 2.071 33.256 31.823 -1.065 0.000 1.041 20 V HN 1.021 nan 8.190 nan 0.000 0.459 21 S N 1.499 116.844 115.700 -0.591 0.000 2.671 21 S HA 0.589 5.059 4.470 0.000 0.000 0.277 21 S C -1.218 173.315 174.600 -0.111 0.000 1.165 21 S CA -0.842 57.125 58.200 -0.388 0.000 0.822 21 S CB 2.231 65.225 63.200 -0.343 0.000 1.150 21 S HN 0.699 nan 8.310 nan 0.000 0.479 22 N N 0.639 119.388 118.700 0.082 0.000 2.571 22 N HA 0.179 4.919 4.740 0.000 0.000 0.286 22 N C 0.701 176.308 175.510 0.161 0.000 1.138 22 N CA -0.421 52.758 53.050 0.214 0.000 0.859 22 N CB 1.785 40.545 38.487 0.454 0.000 1.414 22 N HN 0.903 nan 8.380 nan 0.000 0.529 23 K N 2.226 122.633 120.400 0.011 0.000 2.107 23 K HA -0.240 4.080 4.320 0.000 0.000 0.211 23 K C 0.639 177.150 176.600 -0.148 0.000 1.049 23 K CA 1.662 57.873 56.287 -0.128 0.000 0.927 23 K CB -0.370 31.966 32.500 -0.273 0.000 0.714 23 K HN 0.441 nan 8.250 nan 0.000 0.452 24 Y N 0.332 120.645 120.300 0.023 0.000 2.263 24 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 24 Y C 1.034 176.749 175.900 -0.309 0.000 1.130 24 Y CA 0.490 58.488 58.100 -0.169 0.000 1.179 24 Y CB -0.201 38.093 38.460 -0.277 0.000 0.998 24 Y HN -0.069 nan 8.280 nan 0.000 0.532 25 F N 0.389 120.452 119.950 0.187 0.000 2.669 25 F HA 0.215 4.742 4.527 0.000 0.000 0.353 25 F C 1.367 177.211 175.800 0.072 0.000 1.192 25 F CA -0.178 57.892 58.000 0.116 0.000 1.317 25 F CB -0.277 38.789 39.000 0.109 0.000 1.652 25 F HN -0.146 nan 8.300 nan 0.000 0.608 26 S N 1.675 117.440 115.700 0.107 0.000 3.270 26 S HA -0.387 4.083 4.470 0.000 0.000 0.330 26 S C 1.007 175.655 174.600 0.081 0.000 1.222 26 S CA 1.240 59.487 58.200 0.078 0.000 0.971 26 S CB -1.266 61.985 63.200 0.085 0.000 1.007 26 S HN 0.874 nan 8.310 nan 0.000 0.614 27 N N -0.466 118.276 118.700 0.069 0.000 2.862 27 N HA -0.153 4.587 4.740 0.000 0.000 0.248 27 N C -0.218 175.238 175.510 -0.090 0.000 1.116 27 N CA 1.118 54.163 53.050 -0.008 0.000 0.727 27 N CB -1.866 36.647 38.487 0.043 0.000 1.083 27 N HN 0.842 nan 8.380 nan 0.000 0.555 28 I N 0.525 121.103 120.570 0.012 0.000 2.945 28 I HA 0.136 4.306 4.170 0.000 0.000 0.292 28 I C 0.385 176.461 176.117 -0.069 0.000 1.093 28 I CA -0.328 61.022 61.300 0.083 0.000 1.336 28 I CB 0.487 38.596 38.000 0.182 0.000 1.435 28 I HN 0.157 nan 8.210 nan 0.000 0.593 29 H N 4.210 123.451 119.070 0.284 0.000 2.637 29 H HA 0.355 4.911 4.556 0.000 0.000 0.363 29 H C -1.397 174.150 175.328 0.364 0.000 1.131 29 H CA -0.483 55.699 56.048 0.223 0.000 1.183 29 H CB 1.667 31.477 29.762 0.080 0.000 1.637 29 H HN 0.765 nan 8.280 nan 0.000 0.531 30 W N 0.629 121.980 121.300 0.086 0.000 2.962 30 W HA 0.608 5.268 4.660 0.000 0.000 0.405 30 W C -1.872 174.653 176.519 0.011 0.000 1.121 30 W CA -0.700 56.654 57.345 0.014 0.000 1.164 30 W CB 0.531 29.979 29.460 -0.020 0.000 1.489 30 W HN 0.478 nan 8.180 nan 0.000 0.599 31 c N 1.166 119.834 118.600 0.113 0.000 2.561 31 c HA 0.504 5.074 4.570 0.000 0.000 0.319 31 c C -0.518 173.591 174.090 0.033 0.000 1.198 31 c CA -0.645 55.673 56.329 -0.018 0.000 1.665 31 c CB 0.996 43.525 42.510 0.031 0.000 2.258 31 c HN 0.619 nan 8.230 nan 0.000 0.493 32 N N 0.844 119.519 118.700 -0.041 0.000 2.546 32 N HA 0.376 5.116 4.740 0.000 0.000 0.238 32 N C -0.865 174.666 175.510 0.035 0.000 0.984 32 N CA -0.346 52.716 53.050 0.020 0.000 0.935 32 N CB 0.498 38.974 38.487 -0.017 0.000 1.122 32 N HN 0.659 nan 8.380 nan 0.000 0.510 33 c N 3.408 122.052 118.600 0.074 0.000 2.527 33 c HA 0.355 4.925 4.570 0.000 0.000 0.396 33 c C -1.554 172.598 174.090 0.104 0.000 1.289 33 c CA -1.428 54.955 56.329 0.090 0.000 2.047 33 c CB -0.006 42.580 42.510 0.127 0.000 2.568 33 c HN 0.550 nan 8.230 nan 0.000 0.573 34 P HA -0.005 nan 4.420 nan 0.000 0.267 34 P C 0.895 178.273 177.300 0.131 0.000 1.200 34 P CA 0.074 63.248 63.100 0.124 0.000 0.772 34 P CB 0.528 32.323 31.700 0.159 0.000 0.855 35 K N 2.955 123.399 120.400 0.074 0.000 2.184 35 K HA -0.239 4.081 4.320 0.000 0.000 0.210 35 K C 1.324 177.925 176.600 0.001 0.000 1.048 35 K CA 1.901 58.209 56.287 0.035 0.000 0.931 35 K CB -0.162 32.348 32.500 0.017 0.000 0.718 35 K HN 0.347 nan 8.250 nan 0.000 0.465 36 K N -0.422 119.972 120.400 -0.010 0.000 2.211 36 K HA -0.040 4.280 4.320 0.000 0.000 0.203 36 K C 0.941 177.299 176.600 -0.404 0.000 1.050 36 K CA 0.751 56.908 56.287 -0.216 0.000 0.945 36 K CB -0.124 32.195 32.500 -0.301 0.000 0.732 36 K HN 0.076 nan 8.250 nan 0.000 0.451 37 F N -0.243 119.694 119.950 -0.022 0.000 2.541 37 F HA 0.549 5.076 4.527 0.000 0.000 0.331 37 F C 0.954 176.749 175.800 -0.008 0.000 1.057 37 F CA -0.757 57.229 58.000 -0.023 0.000 0.975 37 F CB 1.959 40.948 39.000 -0.018 0.000 1.246 37 F HN -0.072 nan 8.300 nan 0.000 0.484 38 G N -0.824 108.095 108.800 0.199 0.000 2.687 38 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 38 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 38 G C -0.772 174.208 174.900 0.134 0.000 1.420 38 G CA -0.426 44.751 45.100 0.128 0.000 0.796 38 G HN 1.232 nan 8.290 nan 0.000 0.485 39 G N -1.434 107.438 108.800 0.119 0.000 2.619 39 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 39 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 39 G C 0.673 175.629 174.900 0.093 0.000 1.256 39 G CA 0.631 45.809 45.100 0.129 0.000 0.826 39 G HN 1.062 nan 8.290 nan 0.000 0.619 40 Q N -0.723 119.113 119.800 0.060 0.000 2.308 40 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 40 Q C 1.507 177.323 176.000 -0.306 0.000 0.985 40 Q CA 2.452 58.194 55.803 -0.102 0.000 0.881 40 Q CB -0.077 28.570 28.738 -0.151 0.000 0.917 40 Q HN 0.788 nan 8.270 nan 0.000 0.443 41 H N -3.106 116.014 119.070 0.084 0.000 2.916 41 H HA 0.250 4.806 4.556 0.000 0.000 0.262 41 H C 0.109 175.455 175.328 0.031 0.000 1.178 41 H CA 0.177 56.257 56.048 0.054 0.000 1.090 41 H CB 0.669 30.453 29.762 0.037 0.000 1.657 41 H HN 0.255 nan 8.280 nan 0.000 0.601 42 c N 1.416 120.095 118.600 0.131 0.000 4.465 42 c HA -0.152 4.418 4.570 0.000 0.000 0.274 42 c C 1.564 175.720 174.090 0.110 0.000 1.337 42 c CA 1.009 57.404 56.329 0.111 0.000 1.822 42 c CB -1.937 40.593 42.510 0.033 0.000 1.357 42 c HN 0.731 nan 8.230 nan 0.000 0.753 43 E N 0.453 120.729 120.200 0.127 0.000 2.416 43 E HA 0.296 4.646 4.350 0.000 0.000 0.189 43 E C 0.211 176.877 176.600 0.109 0.000 1.091 43 E CA 0.280 56.739 56.400 0.099 0.000 0.889 43 E CB -0.105 29.648 29.700 0.088 0.000 1.015 43 E HN 0.654 nan 8.360 nan 0.000 0.479 44 I N 1.931 122.588 120.570 0.146 0.000 2.390 44 I HA 0.132 4.302 4.170 0.000 0.000 0.283 44 I C -0.147 176.009 176.117 0.065 0.000 1.016 44 I CA -0.996 60.331 61.300 0.046 0.000 1.151 44 I CB 1.185 39.196 38.000 0.019 0.000 1.293 44 I HN -0.068 nan 8.210 nan 0.000 0.458 45 D N 6.571 126.958 120.400 -0.022 0.000 2.542 45 D HA -0.093 4.547 4.640 0.000 0.000 0.242 45 D C 0.792 176.889 176.300 -0.338 0.000 1.207 45 D CA 0.282 54.143 54.000 -0.232 0.000 1.172 45 D CB 0.157 40.842 40.800 -0.191 0.000 1.126 45 D HN 0.337 nan 8.370 nan 0.000 0.500 46 K N 1.828 122.037 120.400 -0.318 0.000 2.989 46 K HA 0.017 4.337 4.320 0.000 0.000 0.264 46 K C 0.502 176.941 176.600 -0.268 0.000 1.228 46 K CA -0.081 56.058 56.287 -0.247 0.000 1.186 46 K CB -0.126 32.286 32.500 -0.146 0.000 1.409 46 K HN 0.248 nan 8.250 nan 0.000 0.271 47 S N 0.281 115.815 115.700 -0.277 0.000 4.476 47 S HA 0.002 4.472 4.470 0.000 0.000 0.193 47 S C -0.327 174.180 174.600 -0.155 0.000 1.131 47 S CA -0.451 57.614 58.200 -0.224 0.000 1.198 47 S CB -0.242 62.779 63.200 -0.298 0.000 1.566 47 S HN 0.426 nan 8.310 nan 0.000 0.507 48 K N 1.543 121.847 120.400 -0.159 0.000 2.455 48 K HA 0.135 4.455 4.320 0.000 0.000 0.269 48 K C 0.353 176.953 176.600 0.000 0.000 0.972 48 K CA 1.392 57.639 56.287 -0.067 0.000 0.938 48 K CB 0.454 32.927 32.500 -0.044 0.000 0.931 48 K HN 0.517 nan 8.250 nan 0.000 0.507 49 T N -1.480 113.102 114.554 0.047 0.000 3.058 49 T HA 0.195 4.545 4.350 0.000 0.000 0.278 49 T C 0.356 175.120 174.700 0.107 0.000 0.974 49 T CA -0.242 61.901 62.100 0.071 0.000 0.893 49 T CB -0.912 67.971 68.868 0.024 0.000 1.138 49 T HN 0.695 nan 8.240 nan 0.000 0.529 50 c N 0.205 118.890 118.600 0.141 0.000 3.275 50 c HA 0.984 5.554 4.570 0.000 0.000 0.373 50 c C -1.752 172.459 174.090 0.202 0.000 1.934 50 c CA -1.732 54.651 56.329 0.090 0.000 1.228 50 c CB 0.557 43.048 42.510 -0.031 0.000 2.317 50 c HN 0.601 nan 8.230 nan 0.000 0.437 51 Y N -1.182 119.114 120.300 -0.007 0.000 2.562 51 Y HA 0.839 5.389 4.550 0.000 0.000 0.345 51 Y C -0.777 175.115 175.900 -0.012 0.000 1.045 51 Y CA -0.926 57.189 58.100 0.025 0.000 1.028 51 Y CB 0.936 39.330 38.460 -0.111 0.000 1.297 51 Y HN 0.726 nan 8.280 nan 0.000 0.463 52 E N 1.572 121.886 120.200 0.190 0.000 2.214 52 E HA 0.463 4.813 4.350 0.000 0.000 0.274 52 E C 0.659 177.372 176.600 0.189 0.000 0.977 52 E CA 0.297 56.748 56.400 0.085 0.000 0.827 52 E CB 1.629 31.378 29.700 0.082 0.000 1.130 52 E HN 1.095 nan 8.360 nan 0.000 0.394 53 G N 3.989 112.851 108.800 0.103 0.000 2.685 53 G HA2 -0.460 3.500 3.960 0.000 0.000 0.329 53 G HA3 -0.460 3.500 3.960 0.000 0.000 0.329 53 G C 0.663 175.700 174.900 0.229 0.000 1.271 53 G CA 1.067 46.245 45.100 0.131 0.000 1.003 53 G HN 0.770 nan 8.290 nan 0.000 0.549 54 N N 1.001 119.800 118.700 0.165 0.000 2.422 54 N HA 0.378 5.118 4.740 0.000 0.000 0.181 54 N C 1.550 177.053 175.510 -0.011 0.000 1.080 54 N CA 1.069 54.184 53.050 0.108 0.000 0.893 54 N CB 0.257 38.799 38.487 0.091 0.000 0.973 54 N HN 2.138 nan 8.380 nan 0.000 0.456 55 G N 1.470 110.297 108.800 0.044 0.000 2.225 55 G HA2 -0.324 3.637 3.960 0.000 0.000 0.264 55 G HA3 -0.324 3.637 3.960 0.000 0.000 0.264 55 G C 0.319 175.185 174.900 -0.055 0.000 1.060 55 G CA 0.640 45.738 45.100 -0.005 0.000 0.833 55 G HN 0.908 nan 8.290 nan 0.000 0.498 56 H N -2.944 116.052 119.070 -0.122 0.000 2.555 56 H HA 0.370 4.926 4.556 0.000 0.000 0.269 56 H C 1.790 176.979 175.328 -0.232 0.000 0.988 56 H CA 1.031 56.945 56.048 -0.223 0.000 1.178 56 H CB -0.130 29.434 29.762 -0.330 0.000 1.373 56 H HN 0.388 nan 8.280 nan 0.000 0.588 57 F N -0.348 119.454 119.950 -0.246 0.000 2.619 57 F HA 0.113 4.640 4.527 0.000 0.000 0.293 57 F C 0.533 176.325 175.800 -0.013 0.000 1.119 57 F CA -0.733 57.194 58.000 -0.121 0.000 1.445 57 F CB -0.567 38.325 39.000 -0.179 0.000 1.119 57 F HN 0.115 nan 8.300 nan 0.000 0.573 58 Y N 2.621 122.971 120.300 0.083 0.000 2.846 58 Y HA 0.036 4.586 4.550 0.000 0.000 0.352 58 Y C 0.442 176.359 175.900 0.029 0.000 1.298 58 Y CA 0.145 58.277 58.100 0.054 0.000 1.634 58 Y CB -0.008 38.458 38.460 0.010 0.000 1.214 58 Y HN -0.031 nan 8.280 nan 0.000 0.529 59 R N 4.556 124.757 120.500 -0.499 0.000 2.795 59 R HA 0.339 4.679 4.340 0.000 0.000 0.320 59 R C 0.092 176.052 176.300 -0.567 0.000 1.223 59 R CA -0.028 55.840 56.100 -0.386 0.000 1.305 59 R CB 0.627 30.860 30.300 -0.112 0.000 1.318 59 R HN 0.783 nan 8.270 nan 0.000 0.636 60 G N -0.210 107.902 108.800 -1.146 0.000 2.597 60 G HA2 0.227 4.187 3.960 0.000 0.000 0.317 60 G HA3 0.227 4.187 3.960 0.000 0.000 0.317 60 G C -0.099 174.492 174.900 -0.516 0.000 1.230 60 G CA -0.732 43.895 45.100 -0.788 0.000 0.996 60 G HN 0.186 nan 8.290 nan 0.000 0.490 61 K N 0.163 120.251 120.400 -0.520 0.000 2.589 61 K HA 0.320 4.640 4.320 0.000 0.000 0.204 61 K C 0.858 177.313 176.600 -0.243 0.000 1.029 61 K CA -0.072 55.716 56.287 -0.832 0.000 1.177 61 K CB 0.410 32.449 32.500 -0.769 0.000 0.902 61 K HN 0.424 nan 8.250 nan 0.000 0.501 62 A N 1.377 124.254 122.820 0.094 0.000 2.388 62 A HA 0.206 4.527 4.320 0.000 0.000 0.257 62 A C 0.799 178.526 177.584 0.238 0.000 1.095 62 A CA -0.258 51.879 52.037 0.166 0.000 0.791 62 A CB 0.314 19.418 19.000 0.174 0.000 1.029 62 A HN 0.285 nan 8.150 nan 0.000 0.489 63 S N -0.120 115.697 115.700 0.195 0.000 2.998 63 S HA 0.239 4.709 4.470 0.000 0.000 0.256 63 S C 0.139 174.806 174.600 0.111 0.000 0.970 63 S CA 0.398 58.718 58.200 0.200 0.000 1.238 63 S CB -0.404 62.948 63.200 0.254 0.000 1.170 63 S HN 1.228 nan 8.310 nan 0.000 0.663 64 T N 2.404 117.012 114.554 0.091 0.000 2.856 64 T HA 0.534 4.884 4.350 0.000 0.000 0.283 64 T C -0.736 173.998 174.700 0.057 0.000 1.008 64 T CA -0.470 61.668 62.100 0.063 0.000 0.997 64 T CB 1.365 70.266 68.868 0.055 0.000 0.992 64 T HN 0.358 nan 8.240 nan 0.000 0.454 65 D N 1.933 122.362 120.400 0.048 0.000 2.478 65 D HA 0.124 4.764 4.640 0.000 0.000 0.269 65 D C 0.940 177.266 176.300 0.042 0.000 1.232 65 D CA -0.265 53.764 54.000 0.049 0.000 1.059 65 D CB 0.104 40.932 40.800 0.047 0.000 1.104 65 D HN 0.590 nan 8.370 nan 0.000 0.566 66 T N -2.391 112.188 114.554 0.041 0.000 3.802 66 T HA 0.126 4.476 4.350 0.000 0.000 0.243 66 T C 0.919 175.633 174.700 0.024 0.000 0.934 66 T CA -0.045 62.074 62.100 0.032 0.000 0.931 66 T CB -0.506 68.381 68.868 0.032 0.000 1.167 66 T HN 0.323 nan 8.240 nan 0.000 0.655 67 M N -0.698 118.916 119.600 0.025 0.000 1.899 67 M HA 0.298 4.778 4.480 0.000 0.000 0.358 67 M C 1.543 177.855 176.300 0.020 0.000 0.844 67 M CA 0.802 56.114 55.300 0.020 0.000 1.164 67 M CB 0.215 32.827 32.600 0.020 0.000 2.268 67 M HN 0.582 nan 8.290 nan 0.000 0.789 68 G N 2.149 110.964 108.800 0.025 0.000 2.144 68 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 68 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 68 G C -0.026 174.890 174.900 0.026 0.000 0.988 68 G CA -0.244 44.872 45.100 0.026 0.000 0.659 68 G HN 0.389 nan 8.290 nan 0.000 0.522 69 R N 1.621 122.137 120.500 0.026 0.000 2.234 69 R HA 0.426 4.766 4.340 0.000 0.000 0.324 69 R C -2.226 174.089 176.300 0.025 0.000 1.054 69 R CA -1.610 54.503 56.100 0.023 0.000 0.912 69 R CB 0.993 31.306 30.300 0.021 0.000 1.030 69 R HN 0.170 nan 8.270 nan 0.000 0.455 70 P HA -0.047 nan 4.420 nan 0.000 0.267 70 P C -0.094 177.206 177.300 0.001 0.000 1.200 70 P CA -0.229 62.884 63.100 0.022 0.000 0.772 70 P CB 0.578 32.290 31.700 0.020 0.000 0.855 71 c N 2.378 120.970 118.600 -0.014 0.000 2.563 71 c HA 0.293 4.863 4.570 0.000 0.000 0.358 71 c C 1.148 175.163 174.090 -0.125 0.000 1.336 71 c CA -0.469 55.815 56.329 -0.076 0.000 2.454 71 c CB -0.520 41.912 42.510 -0.129 0.000 2.448 71 c HN 0.452 nan 8.230 nan 0.000 0.670 72 L N 2.705 123.820 121.223 -0.179 0.000 2.326 72 L HA 0.295 4.635 4.340 0.000 0.000 0.278 72 L C -2.112 174.556 176.870 -0.336 0.000 1.092 72 L CA -1.335 53.392 54.840 -0.188 0.000 0.810 72 L CB 0.329 42.309 42.059 -0.131 0.000 1.153 72 L HN 0.377 nan 8.230 nan 0.000 0.439 73 P HA -0.071 nan 4.420 nan 0.000 0.265 73 P C -0.249 176.902 177.300 -0.249 0.000 1.193 73 P CA 0.148 63.093 63.100 -0.259 0.000 0.765 73 P CB 0.317 31.938 31.700 -0.132 0.000 0.823 74 W N 1.858 123.061 121.300 -0.162 0.000 2.538 74 W HA -0.109 4.551 4.660 0.000 0.000 0.254 74 W C 1.552 178.016 176.519 -0.091 0.000 1.249 74 W CA 0.618 57.893 57.345 -0.118 0.000 1.253 74 W CB -0.760 28.572 29.460 -0.213 0.000 1.130 74 W HN 0.428 nan 8.180 nan 0.000 0.618 75 N N -0.034 118.694 118.700 0.047 0.000 2.220 75 N HA -0.011 4.729 4.740 0.000 0.000 0.195 75 N C 0.456 175.982 175.510 0.026 0.000 1.123 75 N CA 0.473 53.523 53.050 -0.001 0.000 0.874 75 N CB -0.915 37.520 38.487 -0.086 0.000 0.995 75 N HN -0.088 nan 8.380 nan 0.000 0.498 76 S N -0.436 115.262 115.700 -0.004 0.000 2.560 76 S HA 0.446 4.916 4.470 0.000 0.000 0.284 76 S C 1.599 176.197 174.600 -0.004 0.000 1.327 76 S CA -0.195 57.997 58.200 -0.013 0.000 1.055 76 S CB 1.176 64.349 63.200 -0.046 0.000 0.868 76 S HN 0.418 nan 8.310 nan 0.000 0.506 77 A N 3.553 126.370 122.820 -0.005 0.000 1.929 77 A HA -0.194 4.126 4.320 0.000 0.000 0.221 77 A C 2.273 179.835 177.584 -0.036 0.000 1.211 77 A CA 2.688 54.715 52.037 -0.016 0.000 0.657 77 A CB -2.068 16.921 19.000 -0.018 0.000 0.827 77 A HN 0.969 nan 8.150 nan 0.000 0.462 78 T N -1.116 113.411 114.554 -0.044 0.000 2.942 78 T HA 0.010 4.360 4.350 0.000 0.000 0.265 78 T C 1.793 176.433 174.700 -0.099 0.000 1.062 78 T CA 1.063 63.127 62.100 -0.061 0.000 1.139 78 T CB -0.275 68.561 68.868 -0.053 0.000 0.883 78 T HN 0.164 nan 8.240 nan 0.000 0.468 79 V N 2.069 121.920 119.914 -0.105 0.000 2.407 79 V HA -0.066 4.054 4.120 0.000 0.000 0.248 79 V C 2.254 178.326 176.094 -0.035 0.000 1.055 79 V CA 1.294 63.505 62.300 -0.148 0.000 1.049 79 V CB -0.715 31.062 31.823 -0.076 0.000 0.662 79 V HN 0.501 nan 8.190 nan 0.000 0.455 80 L N 0.110 121.323 121.223 -0.017 0.000 2.633 80 L HA -0.103 4.237 4.340 0.000 0.000 0.235 80 L C 2.013 178.800 176.870 -0.140 0.000 1.163 80 L CA 0.723 55.499 54.840 -0.106 0.000 0.859 80 L CB -0.458 41.543 42.059 -0.097 0.000 0.973 80 L HN 0.425 nan 8.230 nan 0.000 0.451 81 Q N -1.279 118.476 119.800 -0.076 0.000 2.246 81 Q HA 0.184 4.524 4.340 0.000 0.000 0.222 81 Q C 0.532 176.515 176.000 -0.029 0.000 0.851 81 Q CA 0.210 55.979 55.803 -0.057 0.000 0.945 81 Q CB 0.667 29.373 28.738 -0.054 0.000 1.122 81 Q HN 0.435 nan 8.270 nan 0.000 0.508 82 Q N 0.338 120.113 119.800 -0.042 0.000 2.185 82 Q HA 0.192 4.532 4.340 0.000 0.000 0.225 82 Q C 1.456 177.517 176.000 0.103 0.000 0.983 82 Q CA 0.236 56.018 55.803 -0.035 0.000 0.950 82 Q CB 0.614 29.127 28.738 -0.376 0.000 1.176 82 Q HN 0.208 nan 8.270 nan 0.000 0.510 83 T N -2.984 111.633 114.554 0.105 0.000 2.821 83 T HA -0.081 4.269 4.350 0.000 0.000 0.267 83 T C 0.389 174.974 174.700 -0.193 0.000 1.046 83 T CA 1.135 63.195 62.100 -0.067 0.000 1.139 83 T CB -0.161 68.559 68.868 -0.246 0.000 0.871 83 T HN 0.391 nan 8.240 nan 0.000 0.454 84 Y N 3.098 123.597 120.300 0.331 0.000 2.369 84 Y HA 0.559 5.110 4.550 0.000 0.000 0.337 84 Y C 0.295 176.386 175.900 0.318 0.000 0.961 84 Y CA -1.452 56.800 58.100 0.253 0.000 1.186 84 Y CB 0.576 39.283 38.460 0.412 0.000 1.139 84 Y HN 0.511 nan 8.280 nan 0.000 0.494 85 H N -0.909 118.345 119.070 0.307 0.000 2.985 85 H HA 0.722 5.278 4.556 0.000 0.000 0.360 85 H C 0.075 175.480 175.328 0.127 0.000 1.221 85 H CA -1.045 55.151 56.048 0.247 0.000 1.121 85 H CB 1.150 31.007 29.762 0.159 0.000 1.854 85 H HN 0.452 nan 8.280 nan 0.000 0.551 86 A N -0.191 122.768 122.820 0.233 0.000 2.209 86 A HA -0.079 4.241 4.320 0.000 0.000 0.212 86 A C 0.864 178.432 177.584 -0.027 0.000 1.158 86 A CA 1.072 53.112 52.037 0.005 0.000 0.742 86 A CB -1.082 17.863 19.000 -0.091 0.000 0.790 86 A HN 0.850 nan 8.150 nan 0.000 0.472 87 H N -0.862 118.444 119.070 0.394 0.000 2.553 87 H HA 0.172 4.729 4.556 0.000 0.000 0.265 87 H C 0.535 176.021 175.328 0.264 0.000 0.964 87 H CA -0.237 55.987 56.048 0.295 0.000 1.156 87 H CB 0.166 30.028 29.762 0.167 0.000 1.411 87 H HN 0.326 nan 8.280 nan 0.000 0.558 88 R N 0.683 121.303 120.500 0.199 0.000 2.537 88 R HA -0.081 4.259 4.340 0.000 0.000 0.281 88 R C 1.584 177.902 176.300 0.030 0.000 0.988 88 R CA 0.314 56.399 56.100 -0.025 0.000 1.077 88 R CB 0.603 30.750 30.300 -0.256 0.000 0.932 88 R HN 0.204 nan 8.270 nan 0.000 0.409 89 S N 1.971 117.695 115.700 0.040 0.000 2.392 89 S HA -0.201 4.269 4.470 0.000 0.000 0.232 89 S C 1.104 175.703 174.600 -0.001 0.000 1.041 89 S CA 2.141 60.357 58.200 0.028 0.000 1.026 89 S CB -0.070 63.143 63.200 0.022 0.000 0.845 89 S HN 0.769 nan 8.310 nan 0.000 0.465 90 D N 0.152 120.541 120.400 -0.017 0.000 2.369 90 D HA 0.380 5.020 4.640 0.000 0.000 0.211 90 D C 1.691 177.961 176.300 -0.050 0.000 1.077 90 D CA 0.689 54.672 54.000 -0.028 0.000 0.842 90 D CB -0.663 40.127 40.800 -0.017 0.000 0.947 90 D HN 0.380 nan 8.370 nan 0.000 0.509 91 A N 0.821 123.604 122.820 -0.061 0.000 2.023 91 A HA -0.239 4.081 4.320 0.000 0.000 0.223 91 A C 2.001 179.524 177.584 -0.103 0.000 1.180 91 A CA 1.726 53.704 52.037 -0.097 0.000 0.659 91 A CB -0.768 18.179 19.000 -0.088 0.000 0.817 91 A HN 0.367 nan 8.150 nan 0.000 0.466 92 L N 0.179 121.351 121.223 -0.085 0.000 2.044 92 L HA -0.161 4.179 4.340 0.000 0.000 0.205 92 L C 2.685 179.512 176.870 -0.071 0.000 1.075 92 L CA 2.663 57.449 54.840 -0.090 0.000 0.747 92 L CB -0.817 41.151 42.059 -0.151 0.000 0.903 92 L HN 0.706 nan 8.230 nan 0.000 0.435 93 Q N -1.049 118.715 119.800 -0.061 0.000 2.297 93 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 93 Q C 1.675 177.650 176.000 -0.041 0.000 0.962 93 Q CA 1.367 57.148 55.803 -0.037 0.000 0.879 93 Q CB -0.459 28.265 28.738 -0.023 0.000 0.947 93 Q HN 0.563 nan 8.270 nan 0.000 0.462 94 L N 0.497 121.674 121.223 -0.077 0.000 2.591 94 L HA 0.248 4.588 4.340 0.000 0.000 0.228 94 L C 1.039 177.804 176.870 -0.175 0.000 1.133 94 L CA 0.356 55.121 54.840 -0.124 0.000 0.880 94 L CB -0.273 41.700 42.059 -0.144 0.000 1.033 94 L HN 0.582 nan 8.230 nan 0.000 0.450 95 G N 0.967 109.696 108.800 -0.118 0.000 2.179 95 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 95 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 95 G C 0.196 175.014 174.900 -0.136 0.000 1.010 95 G CA 0.102 45.150 45.100 -0.086 0.000 0.736 95 G HN 0.282 nan 8.290 nan 0.000 0.513 96 L N -0.389 120.661 121.223 -0.289 0.000 2.357 96 L HA 0.765 5.105 4.340 0.000 0.000 0.273 96 L C 1.014 177.749 176.870 -0.225 0.000 1.080 96 L CA 0.036 54.552 54.840 -0.539 0.000 0.803 96 L CB 1.512 43.187 42.059 -0.641 0.000 1.174 96 L HN 0.394 nan 8.230 nan 0.000 0.443 97 G N 0.945 109.531 108.800 -0.356 0.000 2.490 97 G HA2 0.204 4.164 3.960 0.000 0.000 0.308 97 G HA3 0.204 4.164 3.960 0.000 0.000 0.308 97 G C -1.399 173.316 174.900 -0.309 0.000 1.286 97 G CA -0.838 44.159 45.100 -0.171 0.000 0.825 97 G HN 0.416 nan 8.290 nan 0.000 0.479 98 K N 1.655 122.016 120.400 -0.065 0.000 2.081 98 K HA 0.348 4.669 4.320 0.000 0.000 0.230 98 K C -0.131 176.456 176.600 -0.021 0.000 1.199 98 K CA 0.323 56.579 56.287 -0.052 0.000 1.130 98 K CB -0.586 31.920 32.500 0.010 0.000 1.386 98 K HN 0.755 nan 8.250 nan 0.000 0.280 99 H N -1.557 117.472 119.070 -0.068 0.000 2.838 99 H HA 0.144 4.700 4.556 0.000 0.000 0.269 99 H C -0.931 174.257 175.328 -0.232 0.000 1.463 99 H CA -1.210 54.652 56.048 -0.310 0.000 1.141 99 H CB 0.195 29.500 29.762 -0.762 0.000 1.821 99 H HN 0.149 nan 8.280 nan 0.000 0.544 100 N N -0.054 118.527 118.700 -0.198 0.000 2.553 100 N HA 0.110 4.850 4.740 0.000 0.000 0.298 100 N C -1.272 174.324 175.510 0.144 0.000 1.596 100 N CA -0.367 52.579 53.050 -0.173 0.000 0.910 100 N CB -0.058 38.324 38.487 -0.176 0.000 1.336 100 N HN 0.367 nan 8.380 nan 0.000 0.497 101 Y N 0.482 121.165 120.300 0.637 0.000 2.304 101 Y HA 0.299 4.849 4.550 0.000 0.000 0.327 101 Y C 1.237 177.449 175.900 0.520 0.000 1.209 101 Y CA -1.744 56.611 58.100 0.425 0.000 1.299 101 Y CB 0.521 39.078 38.460 0.162 0.000 1.249 101 Y HN 0.091 nan 8.280 nan 0.000 0.519 102 c N 5.397 124.303 118.600 0.509 0.000 2.648 102 c HA 0.398 4.968 4.570 0.000 0.000 0.419 102 c C 0.665 174.928 174.090 0.289 0.000 1.352 102 c CA -0.579 55.948 56.329 0.330 0.000 1.816 102 c CB -1.121 41.486 42.510 0.161 0.000 2.598 102 c HN 0.631 nan 8.230 nan 0.000 0.598 103 R N 1.911 122.419 120.500 0.015 0.000 2.869 103 R HA 0.471 4.811 4.340 0.000 0.000 0.263 103 R C -0.781 175.176 176.300 -0.572 0.000 1.066 103 R CA -0.666 55.296 56.100 -0.230 0.000 0.960 103 R CB 1.146 31.201 30.300 -0.409 0.000 1.221 103 R HN 0.817 nan 8.270 nan 0.000 0.474 104 N N 1.554 120.041 118.700 -0.355 0.000 2.722 104 N HA 0.196 4.936 4.740 0.000 0.000 0.242 104 N C -2.094 173.367 175.510 -0.082 0.000 1.398 104 N CA -1.066 51.903 53.050 -0.136 0.000 0.755 104 N CB 1.234 39.732 38.487 0.019 0.000 1.268 104 N HN 0.175 nan 8.380 nan 0.000 0.522 105 P HA 0.159 nan 4.420 nan 0.000 0.261 105 P C -0.112 177.097 177.300 -0.152 0.000 1.268 105 P CA 0.389 63.344 63.100 -0.242 0.000 0.833 105 P CB 0.359 31.771 31.700 -0.479 0.000 1.231 106 D N -1.652 118.736 120.400 -0.020 0.000 2.433 106 D HA 0.037 4.677 4.640 0.000 0.000 0.211 106 D C 0.315 176.630 176.300 0.026 0.000 1.114 106 D CA -0.576 53.455 54.000 0.051 0.000 0.837 106 D CB -0.908 39.952 40.800 0.101 0.000 0.984 106 D HN -0.089 nan 8.370 nan 0.000 0.505 107 N N 0.197 118.908 118.700 0.019 0.000 2.929 107 N HA -0.160 4.581 4.740 0.000 0.000 0.246 107 N C -0.893 174.613 175.510 -0.006 0.000 1.111 107 N CA 0.246 53.292 53.050 -0.007 0.000 0.679 107 N CB -1.031 37.437 38.487 -0.033 0.000 1.008 107 N HN 0.260 nan 8.380 nan 0.000 0.559 108 R N -0.086 120.424 120.500 0.016 0.000 2.527 108 R HA 0.437 4.777 4.340 0.000 0.000 0.243 108 R C 1.644 177.955 176.300 0.018 0.000 1.206 108 R CA -0.083 56.003 56.100 -0.023 0.000 1.134 108 R CB 0.383 30.629 30.300 -0.090 0.000 1.347 108 R HN 0.427 nan 8.270 nan 0.000 0.580 109 R N 0.021 120.529 120.500 0.012 0.000 2.312 109 R HA 0.219 4.559 4.340 0.000 0.000 0.205 109 R C 0.018 176.330 176.300 0.020 0.000 0.904 109 R CA 0.244 56.363 56.100 0.031 0.000 1.052 109 R CB 0.502 30.826 30.300 0.039 0.000 1.014 109 R HN 0.289 nan 8.270 nan 0.000 0.503 110 R N 0.780 121.275 120.500 -0.009 0.000 2.698 110 R HA 0.391 4.731 4.340 0.000 0.000 0.275 110 R C -2.934 173.300 176.300 -0.111 0.000 1.001 110 R CA -2.495 53.520 56.100 -0.143 0.000 0.896 110 R CB 2.057 32.343 30.300 -0.024 0.000 1.218 110 R HN -0.050 nan 8.270 nan 0.000 0.462 111 P HA -0.054 nan 4.420 nan 0.000 0.263 111 P C -0.647 176.642 177.300 -0.018 0.000 1.195 111 P CA 0.230 63.185 63.100 -0.243 0.000 0.762 111 P CB 0.340 31.734 31.700 -0.510 0.000 0.799 112 W N 3.196 124.462 121.300 -0.057 0.000 3.459 112 W HA 0.744 5.404 4.660 0.000 0.000 0.340 112 W C -0.981 175.582 176.519 0.072 0.000 1.275 112 W CA -0.978 56.352 57.345 -0.025 0.000 0.985 112 W CB 0.372 29.787 29.460 -0.075 0.000 1.745 112 W HN 0.604 nan 8.180 nan 0.000 0.627 113 c N -1.134 117.651 118.600 0.309 0.000 3.224 113 c HA 0.512 5.083 4.570 0.000 0.000 0.348 113 c C -1.516 172.619 174.090 0.074 0.000 1.242 113 c CA -1.164 55.182 56.329 0.028 0.000 1.180 113 c CB 0.310 42.753 42.510 -0.112 0.000 1.458 113 c HN 0.656 nan 8.230 nan 0.000 0.485 114 Y N 1.528 121.826 120.300 -0.004 0.000 2.393 114 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 114 Y C 0.703 176.577 175.900 -0.042 0.000 1.029 114 Y CA -0.002 58.123 58.100 0.042 0.000 1.239 114 Y CB 0.995 39.469 38.460 0.023 0.000 1.170 114 Y HN 0.618 nan 8.280 nan 0.000 0.515 115 V N 3.617 123.613 119.914 0.137 0.000 2.459 115 V HA 0.180 4.300 4.120 0.000 0.000 0.295 115 V C -0.162 175.972 176.094 0.067 0.000 1.029 115 V CA -1.289 61.052 62.300 0.067 0.000 0.874 115 V CB 1.642 33.495 31.823 0.050 0.000 0.985 115 V HN 0.546 nan 8.190 nan 0.000 0.438 116 Q N 3.774 123.596 119.800 0.037 0.000 2.442 116 Q HA 0.183 4.523 4.340 0.000 0.000 0.244 116 Q C -0.849 175.168 176.000 0.029 0.000 1.302 116 Q CA 0.501 56.322 55.803 0.029 0.000 0.889 116 Q CB -0.003 28.742 28.738 0.011 0.000 1.578 116 Q HN 0.596 nan 8.270 nan 0.000 0.526 117 V N 3.427 123.363 119.914 0.038 0.000 2.444 117 V HA 0.660 4.780 4.120 0.000 0.000 0.294 117 V C 1.094 177.204 176.094 0.027 0.000 1.022 117 V CA 0.274 62.592 62.300 0.031 0.000 0.850 117 V CB 1.051 32.895 31.823 0.034 0.000 0.992 117 V HN 0.890 nan 8.190 nan 0.000 0.426 118 G N 3.935 112.746 108.800 0.020 0.000 3.329 118 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 118 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 118 G C 0.511 175.419 174.900 0.014 0.000 1.358 118 G CA 1.076 46.185 45.100 0.016 0.000 0.856 118 G HN 1.140 nan 8.290 nan 0.000 0.551 119 L N -2.022 119.212 121.223 0.017 0.000 2.478 119 L HA 0.215 4.555 4.340 0.000 0.000 0.292 119 L C -0.618 176.262 176.870 0.016 0.000 1.154 119 L CA 0.683 55.531 54.840 0.013 0.000 1.529 119 L CB -0.304 41.761 42.059 0.009 0.000 2.638 119 L HN 0.200 nan 8.230 nan 0.000 0.510 120 K N 3.567 123.982 120.400 0.024 0.000 2.253 120 K HA 0.404 4.724 4.320 0.000 0.000 0.277 120 K C -2.448 174.184 176.600 0.053 0.000 1.053 120 K CA -1.815 54.491 56.287 0.032 0.000 0.892 120 K CB 0.957 33.477 32.500 0.032 0.000 1.102 120 K HN -0.021 nan 8.250 nan 0.000 0.469 121 P HA -0.010 nan 4.420 nan 0.000 0.263 121 P C -0.622 176.797 177.300 0.198 0.000 1.195 121 P CA 0.381 63.550 63.100 0.115 0.000 0.762 121 P CB 0.585 32.341 31.700 0.094 0.000 0.799 122 L N 2.926 124.256 121.223 0.178 0.000 2.322 122 L HA 0.496 4.836 4.340 0.000 0.000 0.269 122 L C 0.593 177.536 176.870 0.122 0.000 1.012 122 L CA -1.464 53.468 54.840 0.153 0.000 0.815 122 L CB 2.069 44.171 42.059 0.072 0.000 1.295 122 L HN 0.120 nan 8.230 nan 0.000 0.438 123 V N 2.358 122.270 119.914 -0.003 0.000 2.555 123 V HA 0.278 4.398 4.120 0.000 0.000 0.286 123 V C -0.541 175.529 176.094 -0.041 0.000 1.044 123 V CA 0.051 62.268 62.300 -0.139 0.000 1.026 123 V CB 1.005 32.555 31.823 -0.455 0.000 0.981 123 V HN 0.708 nan 8.190 nan 0.000 0.480 124 Q N 4.556 124.387 119.800 0.052 0.000 2.345 124 Q HA 0.457 4.797 4.340 0.000 0.000 0.275 124 Q C -0.687 175.388 176.000 0.125 0.000 1.063 124 Q CA -0.577 55.264 55.803 0.062 0.000 0.819 124 Q CB 2.452 31.223 28.738 0.055 0.000 1.356 124 Q HN 0.876 nan 8.270 nan 0.000 0.418 125 E N 0.449 120.705 120.200 0.093 0.000 2.425 125 E HA 0.143 4.493 4.350 0.000 0.000 0.258 125 E C -0.326 176.327 176.600 0.088 0.000 1.151 125 E CA 0.052 56.517 56.400 0.108 0.000 0.958 125 E CB 0.754 30.499 29.700 0.075 0.000 0.968 125 E HN 0.460 nan 8.360 nan 0.000 0.451 126 c N 1.707 120.346 118.600 0.065 0.000 2.345 126 c HA 0.200 4.771 4.570 0.000 0.000 0.370 126 c C 1.747 175.874 174.090 0.061 0.000 1.209 126 c CA -0.690 55.667 56.329 0.047 0.000 2.133 126 c CB 1.091 43.606 42.510 0.008 0.000 2.293 126 c HN 0.863 nan 8.230 nan 0.000 0.544 127 M N 1.608 121.243 119.600 0.059 0.000 2.066 127 M HA -0.043 4.437 4.480 0.000 0.000 0.259 127 M C 1.217 177.574 176.300 0.094 0.000 1.074 127 M CA 1.666 57.005 55.300 0.066 0.000 1.114 127 M CB -1.079 31.554 32.600 0.056 0.000 1.306 127 M HN 0.708 nan 8.290 nan 0.000 0.411 128 V N -0.177 119.789 119.914 0.088 0.000 3.083 128 V HA -0.056 4.064 4.120 0.000 0.000 0.303 128 V C 0.219 176.466 176.094 0.255 0.000 1.151 128 V CA -0.006 62.367 62.300 0.122 0.000 1.275 128 V CB -0.352 31.514 31.823 0.071 0.000 0.950 128 V HN 0.575 nan 8.190 nan 0.000 0.506 129 H N 0.466 119.552 119.070 0.026 0.000 2.869 129 H HA 0.512 5.068 4.556 0.000 0.000 0.342 129 H C -0.573 174.398 175.328 -0.595 0.000 1.250 129 H CA -0.505 55.482 56.048 -0.102 0.000 1.217 129 H CB 1.600 31.321 29.762 -0.069 0.000 1.917 129 H HN 0.964 nan 8.280 nan 0.000 0.586 130 D N 0.170 119.748 120.400 -1.370 0.000 2.458 130 D HA -0.020 4.620 4.640 0.000 0.000 0.243 130 D C -0.085 175.919 176.300 -0.493 0.000 1.146 130 D CA -0.116 53.189 54.000 -1.157 0.000 0.877 130 D CB 0.279 40.530 40.800 -0.915 0.000 1.176 130 D HN 0.455 nan 8.370 nan 0.000 0.461 131 c N 4.416 122.801 118.600 -0.357 0.000 3.575 131 c HA 0.571 5.141 4.570 0.000 0.000 0.508 131 c C 0.755 174.777 174.090 -0.114 0.000 1.031 131 c CA -0.129 56.102 56.329 -0.163 0.000 1.060 131 c CB -2.524 39.922 42.510 -0.107 0.000 1.421 131 c HN 0.568 nan 8.230 nan 0.000 0.612 132 A N 0.000 122.767 122.820 -0.089 0.000 2.254 132 A HA 0.000 4.320 4.320 0.000 0.000 0.244 132 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 132 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486