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 1x9f_1_H DATA FIRST_RESID 1 DATA SEQUENCE EcLVTESLKV KLQWASAFGH AHERVAFGLE LWRDIIDDHP EIKAPFSRVR DATA SEQUENCE GDNIYSPEFG AHSQRVLSGL DITISMLDTP DMLAAQLAHL KVQHVERNLK DATA SEQUENCE PEFFDIFLKH LLHVLGDRLG THFDFGAWHD cVDQIIDGIK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 c N 7.316 125.885 118.600 -0.053 0.000 2.225 2 c HA 0.562 5.132 4.570 -0.000 0.000 0.323 2 c C 0.419 174.470 174.090 -0.065 0.000 1.164 2 c CA -0.593 55.693 56.329 -0.071 0.000 1.565 2 c CB -1.477 40.972 42.510 -0.102 0.000 2.124 2 c HN 0.650 nan 8.230 nan 0.000 0.461 3 L N 5.106 126.295 121.223 -0.056 0.000 2.600 3 L HA 0.552 4.892 4.340 -0.000 0.000 0.221 3 L C 1.344 178.180 176.870 -0.056 0.000 1.197 3 L CA -0.368 54.444 54.840 -0.048 0.000 0.838 3 L CB -0.319 41.719 42.059 -0.036 0.000 1.474 3 L HN 0.341 nan 8.230 nan 0.000 0.514 4 V N -0.758 119.129 119.914 -0.045 0.000 2.295 4 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 4 V C 2.772 178.836 176.094 -0.051 0.000 1.049 4 V CA 2.481 64.753 62.300 -0.046 0.000 1.024 4 V CB -1.737 30.066 31.823 -0.034 0.000 0.648 4 V HN 1.110 nan 8.190 nan 0.000 0.447 5 T N -1.211 113.316 114.554 -0.045 0.000 2.821 5 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 5 T C 1.663 176.324 174.700 -0.065 0.000 1.046 5 T CA 1.610 63.684 62.100 -0.044 0.000 1.139 5 T CB -0.396 68.454 68.868 -0.031 0.000 0.871 5 T HN 0.611 nan 8.240 nan 0.000 0.454 6 E N 1.742 121.895 120.200 -0.078 0.000 2.072 6 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 6 E C 2.726 179.222 176.600 -0.174 0.000 0.985 6 E CA 1.392 57.721 56.400 -0.117 0.000 0.801 6 E CB -0.234 29.402 29.700 -0.106 0.000 0.750 6 E HN 0.768 nan 8.360 nan 0.000 0.452 7 S N 1.582 117.192 115.700 -0.150 0.000 2.382 7 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 7 S C 2.074 176.581 174.600 -0.155 0.000 1.027 7 S CA 0.595 58.691 58.200 -0.172 0.000 0.991 7 S CB -0.330 62.795 63.200 -0.126 0.000 0.823 7 S HN 0.193 nan 8.310 nan 0.000 0.469 8 L N 1.111 122.271 121.223 -0.105 0.000 2.056 8 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 8 L C 2.563 179.391 176.870 -0.069 0.000 1.078 8 L CA 2.169 56.967 54.840 -0.070 0.000 0.749 8 L CB -0.864 41.168 42.059 -0.044 0.000 0.901 8 L HN 0.331 nan 8.230 nan 0.000 0.433 9 K N -0.184 120.163 120.400 -0.088 0.000 2.032 9 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 9 K C 1.919 178.445 176.600 -0.124 0.000 1.048 9 K CA 1.868 58.112 56.287 -0.071 0.000 0.927 9 K CB -0.563 31.893 32.500 -0.073 0.000 0.712 9 K HN 0.214 nan 8.250 nan 0.000 0.441 10 V N 1.050 120.758 119.914 -0.344 0.000 2.343 10 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 10 V C 2.120 178.039 176.094 -0.291 0.000 1.051 10 V CA 1.997 63.871 62.300 -0.710 0.000 1.036 10 V CB -0.395 30.801 31.823 -1.045 0.000 0.654 10 V HN 0.352 nan 8.190 nan 0.000 0.451 11 K N -0.449 119.864 120.400 -0.145 0.000 2.009 11 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 11 K C 2.054 178.738 176.600 0.139 0.000 1.049 11 K CA 1.358 57.662 56.287 0.029 0.000 0.929 11 K CB -0.386 32.117 32.500 0.005 0.000 0.714 11 K HN 0.189 nan 8.250 nan 0.000 0.440 12 L N 1.764 123.041 121.223 0.090 0.000 2.017 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 12 L C 2.321 179.306 176.870 0.192 0.000 1.073 12 L CA 1.727 56.636 54.840 0.116 0.000 0.745 12 L CB -0.861 41.243 42.059 0.075 0.000 0.894 12 L HN 0.234 nan 8.230 nan 0.000 0.432 13 Q N -1.934 118.035 119.800 0.281 0.000 2.119 13 Q HA -0.252 4.088 4.340 -0.000 0.000 0.201 13 Q C 2.171 178.500 176.000 0.549 0.000 0.972 13 Q CA 1.417 57.487 55.803 0.446 0.000 0.847 13 Q CB -0.352 28.807 28.738 0.701 0.000 0.903 13 Q HN 0.652 nan 8.270 nan 0.000 0.433 14 W N 1.196 122.744 121.300 0.413 0.000 2.355 14 W HA -0.212 4.448 4.660 0.000 0.000 0.309 14 W C 2.076 178.709 176.519 0.189 0.000 1.206 14 W CA 1.379 58.935 57.345 0.351 0.000 1.284 14 W CB -0.071 29.539 29.460 0.249 0.000 1.145 14 W HN 0.152 nan 8.180 nan 0.000 0.502 15 A N 0.832 123.729 122.820 0.128 0.000 1.903 15 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 15 A C 2.057 179.554 177.584 -0.145 0.000 1.191 15 A CA 2.804 54.817 52.037 -0.040 0.000 0.638 15 A CB -1.193 17.839 19.000 0.054 0.000 0.823 15 A HN 0.372 nan 8.150 nan 0.000 0.451 16 S N -0.178 115.495 115.700 -0.045 0.000 2.345 16 S HA 0.066 4.536 4.470 -0.000 0.000 0.219 16 S C 2.375 176.885 174.600 -0.150 0.000 1.031 16 S CA 1.132 59.294 58.200 -0.063 0.000 0.984 16 S CB -0.674 62.546 63.200 0.033 0.000 0.874 16 S HN 0.847 nan 8.310 nan 0.000 0.451 17 A N 1.681 124.417 122.820 -0.140 0.000 1.902 17 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 17 A C 1.906 179.156 177.584 -0.557 0.000 1.181 17 A CA 1.335 53.234 52.037 -0.231 0.000 0.623 17 A CB -0.927 18.002 19.000 -0.117 0.000 0.818 17 A HN 0.411 nan 8.150 nan 0.000 0.443 18 F N 0.606 119.848 119.950 -1.180 0.000 2.065 18 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 18 F C 1.644 176.963 175.800 -0.802 0.000 1.112 18 F CA 1.477 58.610 58.000 -1.446 0.000 1.212 18 F CB -1.060 36.836 39.000 -1.841 0.000 0.975 18 F HN 0.624 nan 8.300 nan 0.000 0.476 19 G N -0.711 107.704 108.800 -0.641 0.000 2.584 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.229 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.229 19 G C 0.203 174.495 174.900 -1.013 0.000 1.320 19 G CA 0.047 44.762 45.100 -0.642 0.000 0.891 19 G HN 0.579 nan 8.290 nan 0.000 0.573 20 H N -1.063 117.801 119.070 -0.343 0.000 5.016 20 H HA 0.657 5.213 4.556 -0.000 0.000 0.159 20 H C 2.376 177.547 175.328 -0.260 0.000 1.363 20 H CA 0.705 56.561 56.048 -0.319 0.000 0.657 20 H CB -0.316 29.335 29.762 -0.185 0.000 1.535 20 H HN 0.891 nan 8.280 nan 0.000 0.340 21 A N 0.578 123.415 122.820 0.029 0.000 1.848 21 A HA -0.244 4.076 4.320 -0.000 0.000 0.211 21 A C 2.025 179.625 177.584 0.028 0.000 1.225 21 A CA 2.318 54.364 52.037 0.016 0.000 0.637 21 A CB -1.421 17.609 19.000 0.049 0.000 0.867 21 A HN 0.712 nan 8.150 nan 0.000 0.463 22 H N -0.074 118.990 119.070 -0.010 0.000 2.529 22 H HA 0.062 4.618 4.556 -0.000 0.000 0.277 22 H C 1.846 177.183 175.328 0.016 0.000 0.999 22 H CA 1.378 57.433 56.048 0.012 0.000 1.256 22 H CB -0.022 29.752 29.762 0.021 0.000 1.402 22 H HN 0.690 nan 8.280 nan 0.000 0.566 23 E N -0.055 120.159 120.200 0.023 0.000 2.150 23 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 23 E C 2.118 178.689 176.600 -0.048 0.000 0.985 23 E CA 0.692 57.081 56.400 -0.018 0.000 0.814 23 E CB 0.104 29.776 29.700 -0.048 0.000 0.752 23 E HN 0.480 nan 8.360 nan 0.000 0.466 24 R N 0.480 120.908 120.500 -0.121 0.000 2.066 24 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 24 R C 2.491 178.847 176.300 0.093 0.000 1.131 24 R CA 1.216 57.294 56.100 -0.038 0.000 0.955 24 R CB -0.473 29.711 30.300 -0.193 0.000 0.851 24 R HN 0.037 nan 8.270 nan 0.000 0.432 25 V N 1.331 121.216 119.914 -0.047 0.000 2.282 25 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 25 V C 2.462 178.512 176.094 -0.073 0.000 1.057 25 V CA 2.139 64.386 62.300 -0.088 0.000 1.032 25 V CB -0.844 30.822 31.823 -0.262 0.000 0.645 25 V HN 0.440 nan 8.190 nan 0.000 0.447 26 A N -0.921 121.813 122.820 -0.143 0.000 1.969 26 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 26 A C 2.088 179.703 177.584 0.052 0.000 1.169 26 A CA 1.701 53.709 52.037 -0.048 0.000 0.635 26 A CB -0.633 18.352 19.000 -0.025 0.000 0.810 26 A HN 0.522 nan 8.150 nan 0.000 0.445 27 F N 1.040 120.977 119.950 -0.021 0.000 2.075 27 F HA -0.016 4.511 4.527 -0.000 0.000 0.297 27 F C 2.356 178.180 175.800 0.039 0.000 1.113 27 F CA 1.738 59.745 58.000 0.012 0.000 1.218 27 F CB -0.657 38.371 39.000 0.047 0.000 0.984 27 F HN 0.217 nan 8.300 nan 0.000 0.472 28 G N 0.463 109.465 108.800 0.337 0.000 2.418 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 28 G C 1.613 176.646 174.900 0.222 0.000 1.158 28 G CA 1.028 46.312 45.100 0.307 0.000 0.771 28 G HN 0.469 nan 8.290 nan 0.000 0.545 29 L N 0.337 121.638 121.223 0.130 0.000 1.994 29 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 29 L C 2.638 179.486 176.870 -0.036 0.000 1.071 29 L CA 2.647 57.520 54.840 0.055 0.000 0.745 29 L CB -0.541 41.473 42.059 -0.075 0.000 0.892 29 L HN 0.385 nan 8.230 nan 0.000 0.431 30 E N -0.593 119.547 120.200 -0.099 0.000 2.097 30 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 30 E C 2.181 178.651 176.600 -0.217 0.000 1.000 30 E CA 1.814 58.123 56.400 -0.152 0.000 0.804 30 E CB -0.270 29.319 29.700 -0.185 0.000 0.740 30 E HN 0.510 nan 8.360 nan 0.000 0.454 31 L N -0.196 120.828 121.223 -0.331 0.000 1.994 31 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 31 L C 1.946 178.591 176.870 -0.376 0.000 1.071 31 L CA 1.948 56.517 54.840 -0.451 0.000 0.745 31 L CB -0.797 40.886 42.059 -0.627 0.000 0.892 31 L HN 0.267 nan 8.230 nan 0.000 0.431 32 W N -0.010 121.249 121.300 -0.068 0.000 2.374 32 W HA -0.110 4.550 4.660 -0.000 0.000 0.288 32 W C 2.891 179.342 176.519 -0.113 0.000 1.218 32 W CA 1.319 58.665 57.345 0.001 0.000 1.245 32 W CB -0.191 29.405 29.460 0.226 0.000 1.126 32 W HN 0.137 nan 8.180 nan 0.000 0.545 33 R N 0.719 121.244 120.500 0.042 0.000 2.073 33 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 33 R C 1.618 177.867 176.300 -0.086 0.000 1.134 33 R CA 2.220 58.292 56.100 -0.047 0.000 0.952 33 R CB -0.510 29.749 30.300 -0.069 0.000 0.850 33 R HN 0.015 nan 8.270 nan 0.000 0.433 34 D N 0.377 120.688 120.400 -0.147 0.000 2.116 34 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 34 D C 1.862 177.867 176.300 -0.492 0.000 0.998 34 D CA 1.506 55.371 54.000 -0.224 0.000 0.836 34 D CB -0.146 40.563 40.800 -0.152 0.000 0.951 34 D HN 0.298 nan 8.370 nan 0.000 0.449 35 I N 0.283 120.505 120.570 -0.579 0.000 2.142 35 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 35 I C 2.265 178.293 176.117 -0.147 0.000 1.078 35 I CA 0.883 61.840 61.300 -0.571 0.000 1.343 35 I CB -0.169 37.642 38.000 -0.314 0.000 1.046 35 I HN -0.020 nan 8.210 nan 0.000 0.405 36 I N 0.075 120.649 120.570 0.008 0.000 2.493 36 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 36 I C 2.201 178.314 176.117 -0.007 0.000 1.160 36 I CA 1.072 62.401 61.300 0.048 0.000 1.445 36 I CB -0.438 37.599 38.000 0.062 0.000 1.086 36 I HN 0.308 nan 8.210 nan 0.000 0.433 37 D N 0.955 121.328 120.400 -0.046 0.000 2.084 37 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 37 D C 1.670 177.939 176.300 -0.052 0.000 0.990 37 D CA 1.673 55.646 54.000 -0.046 0.000 0.826 37 D CB 0.049 40.819 40.800 -0.051 0.000 0.971 37 D HN 0.263 nan 8.370 nan 0.000 0.453 38 D N -0.838 119.530 120.400 -0.053 0.000 2.178 38 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 38 D C 0.170 176.329 176.300 -0.236 0.000 0.974 38 D CA 1.070 55.041 54.000 -0.049 0.000 0.841 38 D CB 0.144 41.048 40.800 0.173 0.000 0.953 38 D HN 0.262 nan 8.370 nan 0.000 0.478 39 H N -1.046 118.015 119.070 -0.015 0.000 2.651 39 H HA 0.159 4.715 4.556 -0.000 0.000 0.252 39 H C -1.847 173.461 175.328 -0.033 0.000 1.365 39 H CA -1.105 54.941 56.048 -0.003 0.000 1.539 39 H CB 1.858 31.626 29.762 0.009 0.000 1.621 39 H HN 0.122 nan 8.280 nan 0.000 0.526 40 P HA -0.186 nan 4.420 nan 0.000 0.220 40 P C 0.797 178.104 177.300 0.011 0.000 1.144 40 P CA 1.095 64.204 63.100 0.016 0.000 0.800 40 P CB 0.465 32.166 31.700 0.002 0.000 0.772 41 E N 0.181 120.404 120.200 0.039 0.000 2.204 41 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 41 E C 1.982 178.516 176.600 -0.110 0.000 0.990 41 E CA 0.761 57.178 56.400 0.029 0.000 0.821 41 E CB -1.192 28.602 29.700 0.157 0.000 0.750 41 E HN 0.342 nan 8.360 nan 0.000 0.477 42 I N 0.919 121.340 120.570 -0.247 0.000 2.916 42 I HA -0.198 3.972 4.170 -0.000 0.000 0.267 42 I C 1.831 177.769 176.117 -0.297 0.000 1.263 42 I CA 0.870 61.879 61.300 -0.484 0.000 1.471 42 I CB -0.152 37.600 38.000 -0.413 0.000 1.089 42 I HN 0.069 nan 8.210 nan 0.000 0.468 43 K N 1.011 121.358 120.400 -0.088 0.000 2.097 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 43 K C 2.351 178.923 176.600 -0.046 0.000 1.050 43 K CA 1.183 57.477 56.287 0.011 0.000 0.938 43 K CB -0.192 32.312 32.500 0.006 0.000 0.718 43 K HN 0.290 nan 8.250 nan 0.000 0.442 44 A N 2.718 125.488 122.820 -0.082 0.000 1.869 44 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 44 A C -0.369 177.153 177.584 -0.103 0.000 1.203 44 A CA 1.827 53.826 52.037 -0.063 0.000 0.638 44 A CB -1.750 17.232 19.000 -0.031 0.000 0.831 44 A HN 0.217 nan 8.150 nan 0.000 0.450 45 P HA -0.088 nan 4.420 nan 0.000 0.225 45 P C 0.670 177.824 177.300 -0.245 0.000 1.148 45 P CA 0.812 63.762 63.100 -0.250 0.000 0.779 45 P CB -0.260 31.230 31.700 -0.350 0.000 0.780 46 F N -0.076 119.802 119.950 -0.121 0.000 2.664 46 F HA 0.096 4.623 4.527 -0.000 0.000 0.301 46 F C 2.462 178.194 175.800 -0.114 0.000 1.126 46 F CA -0.303 57.595 58.000 -0.169 0.000 1.373 46 F CB -0.156 38.760 39.000 -0.140 0.000 1.042 46 F HN -0.039 nan 8.300 nan 0.000 0.535 47 S N 0.970 116.706 115.700 0.060 0.000 2.374 47 S HA -0.250 4.220 4.470 -0.000 0.000 0.227 47 S C 2.394 177.006 174.600 0.020 0.000 1.037 47 S CA 1.356 59.573 58.200 0.028 0.000 1.024 47 S CB -0.171 63.031 63.200 0.002 0.000 0.861 47 S HN 0.351 nan 8.310 nan 0.000 0.456 48 R N 0.674 121.178 120.500 0.006 0.000 2.236 48 R HA 0.045 4.385 4.340 -0.000 0.000 0.208 48 R C 1.524 177.813 176.300 -0.018 0.000 1.036 48 R CA 1.269 57.364 56.100 -0.009 0.000 1.001 48 R CB -0.155 30.132 30.300 -0.021 0.000 0.896 48 R HN 0.566 nan 8.270 nan 0.000 0.464 49 V N -2.397 117.500 119.914 -0.028 0.000 3.121 49 V HA 0.360 4.480 4.120 -0.000 0.000 0.344 49 V C 0.074 176.210 176.094 0.069 0.000 1.390 49 V CA -0.504 61.762 62.300 -0.056 0.000 1.177 49 V CB -0.416 31.225 31.823 -0.303 0.000 1.163 49 V HN 0.145 nan 8.190 nan 0.000 0.484 50 R N 0.527 121.066 120.500 0.064 0.000 3.264 50 R HA -0.165 4.175 4.340 -0.000 0.000 0.251 50 R C 1.418 177.735 176.300 0.028 0.000 0.971 50 R CA 0.511 56.645 56.100 0.057 0.000 0.658 50 R CB -1.735 28.599 30.300 0.057 0.000 1.095 50 R HN 0.781 nan 8.270 nan 0.000 0.443 51 G N 1.184 110.009 108.800 0.042 0.000 2.498 51 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 51 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 51 G C 1.133 175.909 174.900 -0.206 0.000 1.119 51 G CA 0.959 45.988 45.100 -0.119 0.000 0.766 51 G HN 0.703 nan 8.290 nan 0.000 0.552 52 D N -0.275 120.066 120.400 -0.099 0.000 2.317 52 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 52 D C 0.463 176.711 176.300 -0.088 0.000 0.966 52 D CA 0.259 54.213 54.000 -0.077 0.000 0.876 52 D CB 0.021 40.802 40.800 -0.031 0.000 0.927 52 D HN 0.232 nan 8.370 nan 0.000 0.519 53 N N 0.752 119.385 118.700 -0.113 0.000 2.648 53 N HA 0.117 4.857 4.740 -0.000 0.000 0.261 53 N C 0.783 176.206 175.510 -0.144 0.000 1.138 53 N CA -0.590 52.428 53.050 -0.054 0.000 0.804 53 N CB 0.798 39.295 38.487 0.017 0.000 1.237 53 N HN 0.137 nan 8.380 nan 0.000 0.532 54 I N -0.613 119.768 120.570 -0.315 0.000 3.176 54 I HA 0.047 4.217 4.170 -0.000 0.000 0.275 54 I C 0.075 176.040 176.117 -0.254 0.000 1.298 54 I CA 0.800 61.726 61.300 -0.624 0.000 1.445 54 I CB -0.269 37.243 38.000 -0.812 0.000 1.075 54 I HN 0.226 nan 8.210 nan 0.000 0.482 55 Y N 1.850 122.131 120.300 -0.031 0.000 2.457 55 Y HA 0.245 4.795 4.550 -0.000 0.000 0.263 55 Y C 1.745 177.677 175.900 0.053 0.000 1.164 55 Y CA -0.263 57.857 58.100 0.033 0.000 1.274 55 Y CB -0.220 38.248 38.460 0.013 0.000 1.097 55 Y HN 0.230 nan 8.280 nan 0.000 0.523 56 S N 1.013 116.816 115.700 0.172 0.000 2.603 56 S HA 0.138 4.608 4.470 -0.000 0.000 0.268 56 S C -1.546 173.133 174.600 0.131 0.000 1.317 56 S CA -1.193 57.087 58.200 0.133 0.000 1.012 56 S CB 1.307 64.567 63.200 0.100 0.000 0.926 56 S HN 0.008 nan 8.310 nan 0.000 0.539 57 P HA -0.028 nan 4.420 nan 0.000 0.221 57 P C 0.748 178.090 177.300 0.069 0.000 1.150 57 P CA 1.018 64.168 63.100 0.083 0.000 0.800 57 P CB 0.038 31.777 31.700 0.065 0.000 0.787 58 E N -0.594 119.649 120.200 0.071 0.000 2.072 58 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 58 E C 1.785 178.410 176.600 0.042 0.000 0.985 58 E CA 1.002 57.432 56.400 0.049 0.000 0.801 58 E CB -1.110 28.619 29.700 0.048 0.000 0.750 58 E HN 0.232 nan 8.360 nan 0.000 0.452 59 F N 0.530 120.443 119.950 -0.061 0.000 2.293 59 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 59 F C 2.126 177.879 175.800 -0.079 0.000 1.089 59 F CA 1.362 59.291 58.000 -0.118 0.000 1.377 59 F CB -0.376 38.518 39.000 -0.177 0.000 1.051 59 F HN 0.070 nan 8.300 nan 0.000 0.511 60 G N -0.036 108.819 108.800 0.091 0.000 2.442 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 60 G C 1.809 176.681 174.900 -0.046 0.000 1.141 60 G CA 0.844 45.967 45.100 0.038 0.000 0.763 60 G HN 0.545 nan 8.290 nan 0.000 0.554 61 A N 0.334 123.127 122.820 -0.045 0.000 1.897 61 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 61 A C 2.083 179.602 177.584 -0.108 0.000 1.181 61 A CA 1.972 53.982 52.037 -0.044 0.000 0.620 61 A CB -0.750 18.244 19.000 -0.011 0.000 0.821 61 A HN 0.552 nan 8.150 nan 0.000 0.443 62 H N 0.056 118.936 119.070 -0.317 0.000 2.321 62 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 62 H C 2.353 177.419 175.328 -0.436 0.000 1.087 62 H CA 2.172 57.958 56.048 -0.437 0.000 1.319 62 H CB -0.332 28.995 29.762 -0.725 0.000 1.379 62 H HN 0.388 nan 8.280 nan 0.000 0.501 63 S N -0.749 114.529 115.700 -0.703 0.000 2.359 63 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 63 S C 2.095 176.651 174.600 -0.073 0.000 1.035 63 S CA 1.578 59.551 58.200 -0.378 0.000 1.018 63 S CB -0.222 62.893 63.200 -0.142 0.000 0.876 63 S HN 0.522 nan 8.310 nan 0.000 0.448 64 Q N 0.838 120.611 119.800 -0.045 0.000 2.084 64 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 64 Q C 2.427 178.462 176.000 0.060 0.000 0.978 64 Q CA 1.195 57.039 55.803 0.067 0.000 0.844 64 Q CB -0.525 28.247 28.738 0.058 0.000 0.898 64 Q HN 0.591 nan 8.270 nan 0.000 0.426 65 R N -0.168 120.308 120.500 -0.039 0.000 2.091 65 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 65 R C 2.356 178.652 176.300 -0.008 0.000 1.136 65 R CA 1.403 57.489 56.100 -0.023 0.000 0.959 65 R CB -0.359 29.908 30.300 -0.055 0.000 0.856 65 R HN 0.096 nan 8.270 nan 0.000 0.437 66 V N 1.185 121.050 119.914 -0.082 0.000 2.295 66 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 66 V C 2.315 178.488 176.094 0.131 0.000 1.049 66 V CA 1.401 63.723 62.300 0.037 0.000 1.024 66 V CB -0.417 31.475 31.823 0.116 0.000 0.648 66 V HN 0.260 nan 8.190 nan 0.000 0.447 67 L N 0.077 121.413 121.223 0.189 0.000 2.131 67 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 67 L C 2.661 179.603 176.870 0.120 0.000 1.092 67 L CA 2.162 57.111 54.840 0.181 0.000 0.759 67 L CB -1.592 40.668 42.059 0.335 0.000 0.903 67 L HN 0.457 nan 8.230 nan 0.000 0.435 68 S N -0.156 115.675 115.700 0.218 0.000 2.383 68 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 68 S C 2.041 176.713 174.600 0.120 0.000 1.026 68 S CA 1.226 59.560 58.200 0.224 0.000 0.981 68 S CB -0.201 63.117 63.200 0.196 0.000 0.818 68 S HN 0.509 nan 8.310 nan 0.000 0.472 69 G N 1.563 110.412 108.800 0.083 0.000 2.421 69 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 69 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 69 G C 1.443 176.335 174.900 -0.014 0.000 1.171 69 G CA 0.753 45.883 45.100 0.050 0.000 0.775 69 G HN 0.491 nan 8.290 nan 0.000 0.543 70 L N 0.170 121.361 121.223 -0.053 0.000 2.042 70 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 70 L C 2.562 179.245 176.870 -0.311 0.000 1.076 70 L CA 1.937 56.657 54.840 -0.200 0.000 0.749 70 L CB -0.289 41.611 42.059 -0.265 0.000 0.893 70 L HN 0.284 nan 8.230 nan 0.000 0.432 71 D N -0.274 120.026 120.400 -0.166 0.000 2.144 71 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 71 D C 2.132 178.440 176.300 0.015 0.000 0.984 71 D CA 1.106 55.114 54.000 0.012 0.000 0.834 71 D CB 0.067 41.057 40.800 0.316 0.000 0.955 71 D HN 0.317 nan 8.370 nan 0.000 0.465 72 I N 0.189 120.764 120.570 0.008 0.000 2.202 72 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 72 I C 2.527 178.616 176.117 -0.047 0.000 1.091 72 I CA 1.574 62.874 61.300 -0.000 0.000 1.368 72 I CB -0.731 37.271 38.000 0.003 0.000 1.058 72 I HN 0.203 nan 8.210 nan 0.000 0.410 73 T N -0.397 114.106 114.554 -0.085 0.000 2.788 73 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 73 T C 1.826 176.438 174.700 -0.147 0.000 1.044 73 T CA 1.098 63.133 62.100 -0.109 0.000 1.139 73 T CB -0.675 68.122 68.868 -0.119 0.000 0.867 73 T HN 0.260 nan 8.240 nan 0.000 0.454 74 I N 2.503 122.946 120.570 -0.212 0.000 2.315 74 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 74 I C 2.895 178.931 176.117 -0.135 0.000 1.117 74 I CA 1.430 62.578 61.300 -0.252 0.000 1.404 74 I CB -0.406 37.323 38.000 -0.452 0.000 1.071 74 I HN 0.419 nan 8.210 nan 0.000 0.419 75 S N 0.088 115.749 115.700 -0.065 0.000 2.555 75 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 75 S C 1.661 176.241 174.600 -0.032 0.000 0.978 75 S CA 0.647 58.839 58.200 -0.013 0.000 0.934 75 S CB -0.238 62.984 63.200 0.037 0.000 0.766 75 S HN 0.427 nan 8.310 nan 0.000 0.533 76 M N 0.193 119.759 119.600 -0.056 0.000 2.333 76 M HA 0.316 4.796 4.480 -0.000 0.000 0.257 76 M C 0.602 176.862 176.300 -0.067 0.000 1.078 76 M CA -0.146 55.122 55.300 -0.053 0.000 1.005 76 M CB 0.206 32.776 32.600 -0.051 0.000 1.444 76 M HN 0.208 nan 8.290 nan 0.000 0.496 77 L N 1.532 122.702 121.223 -0.088 0.000 2.261 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 77 L C 1.944 178.768 176.870 -0.077 0.000 1.114 77 L CA 1.870 56.651 54.840 -0.099 0.000 0.777 77 L CB -0.803 41.176 42.059 -0.134 0.000 0.910 77 L HN 0.429 nan 8.230 nan 0.000 0.440 78 D N -2.689 117.674 120.400 -0.063 0.000 2.369 78 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 78 D C 0.524 176.800 176.300 -0.039 0.000 1.077 78 D CA 0.408 54.378 54.000 -0.049 0.000 0.842 78 D CB -0.141 40.634 40.800 -0.043 0.000 0.947 78 D HN 0.345 nan 8.370 nan 0.000 0.509 79 T N -0.894 113.637 114.554 -0.039 0.000 3.155 79 T HA 0.325 4.675 4.350 -0.000 0.000 0.384 79 T C -1.912 172.768 174.700 -0.034 0.000 1.351 79 T CA -1.553 60.528 62.100 -0.032 0.000 1.198 79 T CB 2.043 70.895 68.868 -0.027 0.000 1.106 79 T HN -0.263 nan 8.240 nan 0.000 0.564 80 P HA -0.160 nan 4.420 nan 0.000 0.216 80 P C 1.331 178.613 177.300 -0.030 0.000 1.150 80 P CA 1.318 64.397 63.100 -0.034 0.000 0.837 80 P CB 0.237 31.918 31.700 -0.032 0.000 0.786 81 D N 0.274 120.659 120.400 -0.025 0.000 2.106 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 81 D C 1.957 178.244 176.300 -0.022 0.000 0.997 81 D CA 1.444 55.432 54.000 -0.021 0.000 0.834 81 D CB -1.182 39.607 40.800 -0.018 0.000 0.956 81 D HN 0.209 nan 8.370 nan 0.000 0.448 82 M N -0.570 119.015 119.600 -0.025 0.000 2.132 82 M HA -0.040 4.440 4.480 -0.000 0.000 0.263 82 M C 2.374 178.655 176.300 -0.031 0.000 1.065 82 M CA 0.662 55.946 55.300 -0.027 0.000 1.122 82 M CB -0.178 32.405 32.600 -0.028 0.000 1.365 82 M HN 0.012 nan 8.290 nan 0.000 0.411 83 L N 0.771 121.972 121.223 -0.036 0.000 2.012 83 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 83 L C 2.578 179.426 176.870 -0.037 0.000 1.073 83 L CA 2.250 57.063 54.840 -0.043 0.000 0.748 83 L CB -0.946 41.082 42.059 -0.053 0.000 0.891 83 L HN 0.234 nan 8.230 nan 0.000 0.431 84 A N -0.600 122.200 122.820 -0.032 0.000 1.865 84 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 84 A C 2.456 180.031 177.584 -0.014 0.000 1.191 84 A CA 2.290 54.311 52.037 -0.027 0.000 0.623 84 A CB -1.320 17.665 19.000 -0.024 0.000 0.826 84 A HN 0.588 nan 8.150 nan 0.000 0.444 85 A N -1.135 121.679 122.820 -0.010 0.000 1.902 85 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 85 A C 2.179 179.777 177.584 0.024 0.000 1.181 85 A CA 2.227 54.268 52.037 0.006 0.000 0.623 85 A CB -0.555 18.443 19.000 -0.003 0.000 0.818 85 A HN 0.573 nan 8.150 nan 0.000 0.443 86 Q N -0.024 119.776 119.800 0.000 0.000 2.079 86 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 86 Q C 1.854 177.881 176.000 0.045 0.000 0.974 86 Q CA 1.654 57.462 55.803 0.009 0.000 0.840 86 Q CB -0.493 28.228 28.738 -0.028 0.000 0.898 86 Q HN 0.650 nan 8.270 nan 0.000 0.430 87 L N -0.200 121.024 121.223 0.002 0.000 2.046 87 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 87 L C 2.434 179.303 176.870 -0.002 0.000 1.077 87 L CA 1.001 55.828 54.840 -0.021 0.000 0.747 87 L CB -0.874 41.150 42.059 -0.059 0.000 0.896 87 L HN 0.329 nan 8.230 nan 0.000 0.432 88 A N -0.285 122.543 122.820 0.014 0.000 1.892 88 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 88 A C 2.111 179.730 177.584 0.058 0.000 1.188 88 A CA 2.218 54.267 52.037 0.021 0.000 0.631 88 A CB -0.975 18.039 19.000 0.023 0.000 0.822 88 A HN 0.541 nan 8.150 nan 0.000 0.447 89 H N -0.553 118.517 119.070 -0.001 0.000 2.352 89 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 89 H C 1.815 177.170 175.328 0.046 0.000 1.097 89 H CA 1.975 58.034 56.048 0.018 0.000 1.311 89 H CB -0.196 29.576 29.762 0.016 0.000 1.377 89 H HN 0.378 nan 8.280 nan 0.000 0.504 90 L N 0.153 121.478 121.223 0.171 0.000 2.093 90 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 90 L C 2.667 179.640 176.870 0.173 0.000 1.085 90 L CA 1.516 56.459 54.840 0.171 0.000 0.755 90 L CB -0.334 41.789 42.059 0.106 0.000 0.904 90 L HN 0.288 nan 8.230 nan 0.000 0.435 91 K N -0.044 120.381 120.400 0.041 0.000 2.032 91 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 91 K C 2.020 178.654 176.600 0.057 0.000 1.048 91 K CA 1.630 57.923 56.287 0.010 0.000 0.927 91 K CB -0.087 32.383 32.500 -0.051 0.000 0.712 91 K HN 0.055 nan 8.250 nan 0.000 0.441 92 V N 1.630 121.545 119.914 0.001 0.000 2.317 92 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 92 V C 2.183 178.261 176.094 -0.027 0.000 1.065 92 V CA 2.037 64.314 62.300 -0.037 0.000 1.049 92 V CB -0.520 31.235 31.823 -0.114 0.000 0.651 92 V HN 0.464 nan 8.190 nan 0.000 0.450 93 Q N -1.496 118.294 119.800 -0.017 0.000 2.436 93 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 93 Q C 1.727 177.660 176.000 -0.112 0.000 0.965 93 Q CA 1.095 56.862 55.803 -0.060 0.000 0.910 93 Q CB 0.018 28.717 28.738 -0.065 0.000 0.980 93 Q HN 0.792 nan 8.270 nan 0.000 0.491 94 H N -2.152 116.948 119.070 0.049 0.000 2.885 94 H HA 0.082 4.638 4.556 -0.000 0.000 0.260 94 H C 1.581 176.960 175.328 0.084 0.000 0.985 94 H CA -0.016 56.102 56.048 0.116 0.000 1.210 94 H CB 0.629 30.528 29.762 0.228 0.000 1.466 94 H HN -0.031 nan 8.280 nan 0.000 0.493 95 V N 0.903 120.898 119.914 0.135 0.000 2.626 95 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 95 V C 0.775 176.899 176.094 0.051 0.000 1.067 95 V CA 1.548 63.894 62.300 0.077 0.000 1.081 95 V CB 0.023 31.866 31.823 0.032 0.000 0.686 95 V HN 0.372 nan 8.190 nan 0.000 0.468 96 E N 1.051 121.272 120.200 0.035 0.000 2.411 96 E HA 0.247 4.597 4.350 -0.000 0.000 0.204 96 E C -0.093 176.518 176.600 0.019 0.000 1.059 96 E CA -0.019 56.392 56.400 0.018 0.000 1.112 96 E CB 0.090 29.791 29.700 0.003 0.000 1.168 96 E HN 0.611 nan 8.360 nan 0.000 0.445 97 R N 0.653 121.177 120.500 0.040 0.000 2.628 97 R HA 0.326 4.666 4.340 -0.000 0.000 0.288 97 R C 0.002 176.334 176.300 0.054 0.000 0.980 97 R CA -0.677 55.444 56.100 0.035 0.000 0.891 97 R CB 1.235 31.553 30.300 0.030 0.000 1.188 97 R HN -0.092 nan 8.270 nan 0.000 0.450 98 N N 3.540 122.263 118.700 0.038 0.000 2.736 98 N HA -0.003 4.737 4.740 -0.000 0.000 0.307 98 N C -0.749 174.801 175.510 0.066 0.000 1.212 98 N CA 0.617 53.688 53.050 0.035 0.000 1.158 98 N CB 0.177 38.678 38.487 0.025 0.000 1.460 98 N HN 0.333 nan 8.380 nan 0.000 0.514 99 L N 1.892 123.159 121.223 0.074 0.000 2.276 99 L HA 0.315 4.655 4.340 -0.000 0.000 0.286 99 L C 0.349 177.128 176.870 -0.152 0.000 1.024 99 L CA -0.920 53.982 54.840 0.104 0.000 0.826 99 L CB 1.033 43.270 42.059 0.297 0.000 1.211 99 L HN -0.105 nan 8.230 nan 0.000 0.422 100 K N 4.890 124.858 120.400 -0.720 0.000 2.401 100 K HA 0.086 4.406 4.320 -0.000 0.000 0.278 100 K C -1.354 175.043 176.600 -0.339 0.000 1.018 100 K CA -1.085 54.821 56.287 -0.635 0.000 0.981 100 K CB 0.400 32.319 32.500 -0.969 0.000 0.933 100 K HN 0.277 nan 8.250 nan 0.000 0.477 101 P HA -0.225 nan 4.420 nan 0.000 0.221 101 P C 0.455 177.856 177.300 0.167 0.000 1.145 101 P CA 1.239 64.409 63.100 0.116 0.000 0.795 101 P CB 0.275 31.989 31.700 0.024 0.000 0.775 102 E N -0.205 120.004 120.200 0.015 0.000 2.347 102 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 102 E C 2.014 178.713 176.600 0.165 0.000 1.008 102 E CA 0.482 56.923 56.400 0.068 0.000 0.852 102 E CB -1.303 28.405 29.700 0.014 0.000 0.783 102 E HN 0.325 nan 8.360 nan 0.000 0.505 103 F N 0.516 120.466 119.950 0.001 0.000 2.120 103 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 103 F C 2.060 177.796 175.800 -0.106 0.000 1.095 103 F CA 0.885 58.813 58.000 -0.119 0.000 1.249 103 F CB -0.363 38.493 39.000 -0.241 0.000 0.995 103 F HN -0.049 nan 8.300 nan 0.000 0.480 104 F N 0.463 120.567 119.950 0.256 0.000 2.171 104 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 104 F C 2.068 177.984 175.800 0.193 0.000 1.090 104 F CA 1.119 59.222 58.000 0.171 0.000 1.293 104 F CB -0.671 38.352 39.000 0.039 0.000 1.013 104 F HN -0.071 nan 8.300 nan 0.000 0.486 105 D N 0.464 121.044 120.400 0.299 0.000 2.117 105 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 105 D C 2.361 178.774 176.300 0.188 0.000 0.982 105 D CA 1.254 55.377 54.000 0.204 0.000 0.828 105 D CB -0.519 40.370 40.800 0.148 0.000 0.967 105 D HN 0.242 nan 8.370 nan 0.000 0.464 106 I N 0.382 121.056 120.570 0.173 0.000 2.208 106 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 106 I C 2.253 178.507 176.117 0.228 0.000 1.097 106 I CA 0.737 62.140 61.300 0.172 0.000 1.363 106 I CB -0.279 37.744 38.000 0.038 0.000 1.051 106 I HN -0.102 nan 8.210 nan 0.000 0.413 107 F N 1.104 121.084 119.950 0.050 0.000 2.120 107 F HA -0.297 4.230 4.527 -0.000 0.000 0.300 107 F C 2.225 178.035 175.800 0.018 0.000 1.095 107 F CA 1.724 59.706 58.000 -0.029 0.000 1.249 107 F CB -0.188 38.779 39.000 -0.055 0.000 0.995 107 F HN -0.009 nan 8.300 nan 0.000 0.480 108 L N 1.058 122.416 121.223 0.225 0.000 2.056 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 108 L C 2.458 179.336 176.870 0.013 0.000 1.078 108 L CA 1.872 56.775 54.840 0.105 0.000 0.749 108 L CB -1.128 41.009 42.059 0.130 0.000 0.901 108 L HN 0.132 nan 8.230 nan 0.000 0.433 109 K N -1.099 119.324 120.400 0.038 0.000 2.074 109 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 109 K C 2.054 178.567 176.600 -0.145 0.000 1.048 109 K CA 2.251 58.526 56.287 -0.019 0.000 0.926 109 K CB -0.220 32.239 32.500 -0.069 0.000 0.713 109 K HN 0.535 nan 8.250 nan 0.000 0.444 110 H N -0.384 118.606 119.070 -0.134 0.000 2.448 110 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 110 H C 1.693 176.837 175.328 -0.306 0.000 1.035 110 H CA 0.989 56.904 56.048 -0.223 0.000 1.349 110 H CB 0.090 29.666 29.762 -0.309 0.000 1.425 110 H HN 0.079 nan 8.280 nan 0.000 0.539 111 L N 0.544 121.563 121.223 -0.340 0.000 2.012 111 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 111 L C 1.754 178.506 176.870 -0.195 0.000 1.073 111 L CA 1.551 56.183 54.840 -0.346 0.000 0.748 111 L CB -0.588 41.232 42.059 -0.399 0.000 0.891 111 L HN 0.273 nan 8.230 nan 0.000 0.431 112 L N -1.221 119.945 121.223 -0.095 0.000 2.083 112 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 112 L C 2.708 179.505 176.870 -0.121 0.000 1.083 112 L CA 1.514 56.349 54.840 -0.009 0.000 0.752 112 L CB -1.088 41.091 42.059 0.200 0.000 0.899 112 L HN 0.507 nan 8.230 nan 0.000 0.433 113 H N 0.512 119.496 119.070 -0.144 0.000 2.293 113 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 113 H C 2.235 177.413 175.328 -0.250 0.000 1.082 113 H CA 2.435 58.382 56.048 -0.168 0.000 1.308 113 H CB 0.139 29.804 29.762 -0.163 0.000 1.375 113 H HN 0.284 nan 8.280 nan 0.000 0.495 114 V N -0.509 119.332 119.914 -0.122 0.000 2.427 114 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 114 V C 2.803 178.728 176.094 -0.281 0.000 1.051 114 V CA 1.485 63.646 62.300 -0.232 0.000 1.048 114 V CB -1.068 30.507 31.823 -0.413 0.000 0.666 114 V HN 0.224 nan 8.190 nan 0.000 0.456 115 L N 1.286 122.298 121.223 -0.351 0.000 2.083 115 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 115 L C 2.900 179.258 176.870 -0.854 0.000 1.083 115 L CA 1.693 56.236 54.840 -0.496 0.000 0.752 115 L CB -1.235 40.370 42.059 -0.757 0.000 0.899 115 L HN 0.502 nan 8.230 nan 0.000 0.433 116 G N -0.221 107.914 108.800 -1.109 0.000 2.476 116 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 116 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 116 G C 1.181 175.820 174.900 -0.435 0.000 1.164 116 G CA 1.133 45.708 45.100 -0.875 0.000 0.768 116 G HN 0.316 nan 8.290 nan 0.000 0.560 117 D N 0.219 120.402 120.400 -0.363 0.000 2.097 117 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 117 D C 2.731 178.948 176.300 -0.138 0.000 0.989 117 D CA 0.621 54.492 54.000 -0.216 0.000 0.827 117 D CB -0.146 40.550 40.800 -0.173 0.000 0.966 117 D HN 0.087 nan 8.370 nan 0.000 0.456 118 R N 0.305 120.730 120.500 -0.125 0.000 2.070 118 R HA -0.013 4.327 4.340 -0.000 0.000 0.233 118 R C 2.542 178.824 176.300 -0.030 0.000 1.137 118 R CA 0.614 56.689 56.100 -0.041 0.000 0.945 118 R CB -0.861 29.457 30.300 0.030 0.000 0.845 118 R HN 0.295 nan 8.270 nan 0.000 0.430 119 L N -0.772 120.419 121.223 -0.053 0.000 2.416 119 L HA 0.157 4.497 4.340 -0.000 0.000 0.216 119 L C 1.359 178.277 176.870 0.079 0.000 1.098 119 L CA 0.496 55.377 54.840 0.068 0.000 0.840 119 L CB -0.263 41.906 42.059 0.183 0.000 0.981 119 L HN 0.392 nan 8.230 nan 0.000 0.462 120 G N 0.628 109.424 108.800 -0.006 0.000 2.525 120 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.248 120 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.248 120 G C 0.750 175.667 174.900 0.028 0.000 1.238 120 G CA 0.339 45.422 45.100 -0.028 0.000 0.926 120 G HN 0.239 nan 8.290 nan 0.000 0.574 121 T N -1.946 112.570 114.554 -0.063 0.000 3.007 121 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 121 T C 1.798 176.538 174.700 0.067 0.000 1.107 121 T CA 2.198 64.279 62.100 -0.032 0.000 1.118 121 T CB -0.356 68.443 68.868 -0.115 0.000 0.889 121 T HN 0.654 nan 8.240 nan 0.000 0.506 122 H N -0.227 118.927 119.070 0.140 0.000 2.555 122 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 122 H C 0.280 175.744 175.328 0.227 0.000 0.988 122 H CA -0.712 55.427 56.048 0.151 0.000 1.178 122 H CB -0.686 29.154 29.762 0.130 0.000 1.373 122 H HN 0.477 nan 8.280 nan 0.000 0.588 123 F N 2.952 123.023 119.950 0.203 0.000 2.571 123 F HA -0.020 4.507 4.527 -0.000 0.000 0.390 123 F C 0.633 176.594 175.800 0.269 0.000 1.043 123 F CA -0.776 57.344 58.000 0.200 0.000 1.164 123 F CB 0.317 39.379 39.000 0.102 0.000 1.049 123 F HN -0.113 nan 8.300 nan 0.000 0.552 124 D N 7.068 127.421 120.400 -0.079 0.000 2.608 124 D HA -0.066 4.574 4.640 -0.000 0.000 0.224 124 D C 1.286 177.402 176.300 -0.306 0.000 1.123 124 D CA 0.034 53.983 54.000 -0.085 0.000 1.030 124 D CB -0.575 40.256 40.800 0.051 0.000 1.093 124 D HN 0.624 nan 8.370 nan 0.000 0.497 125 F N 2.048 121.594 119.950 -0.674 0.000 2.087 125 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 125 F C 2.138 177.877 175.800 -0.102 0.000 1.100 125 F CA 2.261 59.964 58.000 -0.495 0.000 1.226 125 F CB -0.165 38.730 39.000 -0.175 0.000 0.983 125 F HN 0.343 nan 8.300 nan 0.000 0.479 126 G N -0.511 108.367 108.800 0.130 0.000 2.491 126 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 126 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 126 G C 1.799 176.701 174.900 0.004 0.000 1.180 126 G CA 1.161 46.312 45.100 0.084 0.000 0.774 126 G HN 0.652 nan 8.290 nan 0.000 0.562 127 A N 0.033 122.834 122.820 -0.032 0.000 1.858 127 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 127 A C 2.203 179.705 177.584 -0.136 0.000 1.190 127 A CA 1.630 53.608 52.037 -0.097 0.000 0.617 127 A CB -0.856 18.059 19.000 -0.141 0.000 0.827 127 A HN 0.502 nan 8.150 nan 0.000 0.443 128 W N -0.944 120.235 121.300 -0.201 0.000 2.317 128 W HA -0.214 4.446 4.660 -0.000 0.000 0.318 128 W C 2.394 178.808 176.519 -0.175 0.000 1.227 128 W CA 2.000 59.244 57.345 -0.168 0.000 1.269 128 W CB -0.762 28.598 29.460 -0.166 0.000 1.155 128 W HN 0.653 nan 8.180 nan 0.000 0.484 129 H N 0.160 119.161 119.070 -0.114 0.000 2.290 129 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 129 H C 1.852 177.127 175.328 -0.088 0.000 1.087 129 H CA 2.569 58.508 56.048 -0.183 0.000 1.291 129 H CB -0.409 29.138 29.762 -0.359 0.000 1.369 129 H HN -0.094 nan 8.280 nan 0.000 0.492 130 D N -0.433 119.992 120.400 0.041 0.000 2.108 130 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 130 D C 2.604 178.854 176.300 -0.084 0.000 0.995 130 D CA 1.517 55.513 54.000 -0.006 0.000 0.834 130 D CB -1.084 39.711 40.800 -0.008 0.000 0.967 130 D HN 0.385 nan 8.370 nan 0.000 0.446 131 c N 0.218 118.748 118.600 -0.117 0.000 2.388 131 c HA -0.140 4.430 4.570 -0.000 0.000 0.277 131 c C 2.956 176.958 174.090 -0.146 0.000 1.210 131 c CA 0.754 56.986 56.329 -0.162 0.000 1.743 131 c CB -0.839 41.510 42.510 -0.269 0.000 2.047 131 c HN 0.173 nan 8.230 nan 0.000 0.458 132 V N 0.332 120.178 119.914 -0.112 0.000 2.548 132 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 132 V C 2.216 178.257 176.094 -0.087 0.000 1.055 132 V CA 2.142 64.405 62.300 -0.062 0.000 1.065 132 V CB -0.727 31.144 31.823 0.079 0.000 0.681 132 V HN 0.523 nan 8.190 nan 0.000 0.462 133 D N -0.108 120.201 120.400 -0.152 0.000 2.133 133 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 133 D C 2.234 178.469 176.300 -0.108 0.000 0.997 133 D CA 1.668 55.569 54.000 -0.165 0.000 0.840 133 D CB -0.054 40.616 40.800 -0.217 0.000 0.947 133 D HN 0.525 nan 8.370 nan 0.000 0.452 134 Q N -0.167 119.572 119.800 -0.103 0.000 2.084 134 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 134 Q C 2.543 178.482 176.000 -0.102 0.000 0.978 134 Q CA 1.068 56.816 55.803 -0.093 0.000 0.844 134 Q CB -0.084 28.601 28.738 -0.090 0.000 0.898 134 Q HN 0.357 nan 8.270 nan 0.000 0.426 135 I N 0.145 120.652 120.570 -0.106 0.000 2.179 135 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 135 I C 2.197 178.234 176.117 -0.133 0.000 1.088 135 I CA 0.788 62.020 61.300 -0.113 0.000 1.357 135 I CB -0.217 37.718 38.000 -0.109 0.000 1.051 135 I HN 0.222 nan 8.210 nan 0.000 0.409 136 I N 0.904 121.409 120.570 -0.109 0.000 2.163 136 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 136 I C 2.051 178.037 176.117 -0.219 0.000 1.085 136 I CA 1.790 63.009 61.300 -0.135 0.000 1.347 136 I CB -0.489 37.504 38.000 -0.011 0.000 1.044 136 I HN 0.222 nan 8.210 nan 0.000 0.408 137 D N 0.063 120.372 120.400 -0.153 0.000 2.178 137 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 137 D C 2.224 178.419 176.300 -0.174 0.000 0.980 137 D CA 1.490 55.400 54.000 -0.149 0.000 0.842 137 D CB -0.538 40.203 40.800 -0.098 0.000 0.948 137 D HN 0.458 nan 8.370 nan 0.000 0.472 138 G N 0.017 108.718 108.800 -0.166 0.000 2.534 138 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 138 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 138 G C 1.662 176.440 174.900 -0.203 0.000 1.128 138 G CA 0.159 45.168 45.100 -0.152 0.000 0.784 138 G HN 0.270 nan 8.290 nan 0.000 0.542 139 I N -0.829 119.546 120.570 -0.325 0.000 3.039 139 I HA 0.180 4.350 4.170 -0.000 0.000 0.270 139 I C 1.551 177.271 176.117 -0.662 0.000 1.150 139 I CA -0.213 60.807 61.300 -0.466 0.000 1.448 139 I CB 0.014 37.658 38.000 -0.592 0.000 1.197 139 I HN -0.053 nan 8.210 nan 0.000 0.450 140 K N 0.000 119.904 120.400 -0.827 0.000 2.780 140 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 140 K CA 0.000 55.825 56.287 -0.771 0.000 0.838 140 K CB 0.000 32.245 32.500 -0.424 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543