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 3dfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQNRN GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHL DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.796 174.700 0.160 0.000 1.109 1 T CA 0.000 62.202 62.100 0.170 0.000 1.349 1 T CB 0.000 69.008 68.868 0.233 0.000 0.612 2 A N 2.788 125.717 122.820 0.182 0.000 2.306 2 A HA 0.927 5.253 4.320 0.010 0.000 0.330 2 A C -1.142 176.702 177.584 0.434 0.000 1.146 2 A CA -0.492 51.685 52.037 0.232 0.000 0.827 2 A CB 0.605 19.721 19.000 0.194 0.000 1.178 2 A HN 0.570 nan 8.150 nan 0.000 0.490 3 F N 0.642 120.738 119.950 0.242 0.000 2.443 3 F HA 0.604 5.136 4.527 0.008 0.000 0.335 3 F C -0.217 175.877 175.800 0.489 0.000 1.104 3 F CA -1.281 56.938 58.000 0.364 0.000 1.013 3 F CB 1.832 40.950 39.000 0.196 0.000 1.136 3 F HN 0.371 nan 8.300 nan 0.000 0.470 4 L N 5.792 127.449 121.223 0.723 0.000 2.376 4 L HA 0.650 4.996 4.340 0.010 0.000 0.275 4 L C -1.482 175.869 176.870 0.801 0.000 0.987 4 L CA -0.529 54.678 54.840 0.613 0.000 0.828 4 L CB 1.187 43.489 42.059 0.404 0.000 1.249 4 L HN 0.663 nan 8.230 nan 0.000 0.409 5 W N 4.584 126.093 121.300 0.348 0.000 3.025 5 W HA 0.903 5.568 4.660 0.008 0.000 0.343 5 W C -1.884 174.812 176.519 0.296 0.000 1.246 5 W CA -0.751 56.794 57.345 0.333 0.000 1.178 5 W CB 0.950 30.527 29.460 0.194 0.000 1.463 5 W HN 0.762 nan 8.180 nan 0.000 0.578 6 A N 2.142 125.193 122.820 0.386 0.000 2.365 6 A HA 0.810 5.135 4.320 0.010 0.000 0.318 6 A C -0.973 176.845 177.584 0.391 0.000 1.091 6 A CA -0.822 51.321 52.037 0.177 0.000 0.763 6 A CB 1.665 20.820 19.000 0.259 0.000 1.248 6 A HN 0.827 nan 8.150 nan 0.000 0.442 7 Q N 1.175 121.065 119.800 0.149 0.000 2.416 7 Q HA 0.450 4.796 4.340 0.010 0.000 0.281 7 Q C -0.633 175.372 176.000 0.008 0.000 1.067 7 Q CA -0.882 55.117 55.803 0.327 0.000 0.809 7 Q CB 1.256 30.260 28.738 0.443 0.000 1.418 7 Q HN 0.912 nan 8.270 nan 0.000 0.411 8 N N 0.246 119.044 118.700 0.163 0.000 2.322 8 N HA 0.067 4.812 4.740 0.010 0.000 0.270 8 N C 0.782 176.351 175.510 0.099 0.000 1.286 8 N CA -0.336 52.792 53.050 0.130 0.000 0.948 8 N CB 0.788 39.561 38.487 0.478 0.000 1.164 8 N HN 0.829 nan 8.380 nan 0.000 0.551 9 R N -0.285 120.261 120.500 0.078 0.000 2.193 9 R HA -0.103 4.243 4.340 0.010 0.000 0.229 9 R C 0.410 176.736 176.300 0.043 0.000 1.110 9 R CA 1.924 58.043 56.100 0.032 0.000 0.988 9 R CB -0.629 29.673 30.300 0.003 0.000 0.871 9 R HN 0.657 nan 8.270 nan 0.000 0.458 10 N N -0.765 117.987 118.700 0.086 0.000 2.236 10 N HA 0.177 4.923 4.740 0.010 0.000 0.196 10 N C 0.315 175.894 175.510 0.114 0.000 1.114 10 N CA 0.321 53.420 53.050 0.082 0.000 0.859 10 N CB 1.357 39.894 38.487 0.082 0.000 0.982 10 N HN 0.482 nan 8.380 nan 0.000 0.493 11 G N 0.830 109.725 108.800 0.159 0.000 2.176 11 G HA2 -0.243 3.723 3.960 0.010 0.000 0.232 11 G HA3 -0.243 3.723 3.960 0.010 0.000 0.232 11 G C -0.045 174.999 174.900 0.239 0.000 0.986 11 G CA -0.389 44.836 45.100 0.207 0.000 0.643 11 G HN 0.227 nan 8.290 nan 0.000 0.522 12 L N 1.892 123.267 121.223 0.253 0.000 2.490 12 L HA 0.576 4.922 4.340 0.010 0.000 0.274 12 L C 1.627 178.696 176.870 0.332 0.000 1.201 12 L CA 0.902 55.896 54.840 0.257 0.000 0.869 12 L CB 0.529 42.754 42.059 0.276 0.000 1.123 12 L HN 0.484 nan 8.230 nan 0.000 0.484 13 I N 0.964 121.665 120.570 0.218 0.000 4.323 13 I HA 0.595 4.771 4.170 0.010 0.000 0.328 13 I C 0.610 176.684 176.117 -0.073 0.000 1.310 13 I CA 0.182 61.607 61.300 0.208 0.000 1.186 13 I CB 0.368 38.532 38.000 0.273 0.000 1.130 13 I HN 0.599 nan 8.210 nan 0.000 0.411 14 G N 1.229 109.962 108.800 -0.111 0.000 2.684 14 G HA2 0.583 4.548 3.960 0.010 0.000 0.290 14 G HA3 0.583 4.548 3.960 0.010 0.000 0.290 14 G C -1.940 172.812 174.900 -0.247 0.000 1.425 14 G CA -0.700 44.262 45.100 -0.230 0.000 0.822 14 G HN 0.106 nan 8.290 nan 0.000 0.482 15 K N 0.643 120.814 120.400 -0.382 0.000 2.619 15 K HA 0.375 4.700 4.320 0.010 0.000 0.251 15 K C -0.948 175.222 176.600 -0.716 0.000 0.987 15 K CA -0.527 55.511 56.287 -0.414 0.000 0.844 15 K CB 1.108 33.381 32.500 -0.379 0.000 1.237 15 K HN 0.502 nan 8.250 nan 0.000 0.447 16 D N 3.153 123.287 120.400 -0.443 0.000 2.800 16 D HA -0.182 4.464 4.640 0.010 0.000 0.232 16 D C 0.571 176.682 176.300 -0.315 0.000 1.137 16 D CA 1.855 55.652 54.000 -0.339 0.000 0.718 16 D CB -1.080 39.601 40.800 -0.198 0.000 1.084 16 D HN 1.135 nan 8.370 nan 0.000 0.432 17 G N -0.152 108.483 108.800 -0.275 0.000 2.159 17 G HA2 -0.312 3.654 3.960 0.010 0.000 0.256 17 G HA3 -0.312 3.654 3.960 0.010 0.000 0.256 17 G C 0.140 174.967 174.900 -0.121 0.000 0.977 17 G CA 1.431 46.438 45.100 -0.155 0.000 0.652 17 G HN 0.987 nan 8.290 nan 0.000 0.531 18 H N -2.363 116.628 119.070 -0.132 0.000 2.959 18 H HA 0.788 5.350 4.556 0.010 0.000 0.296 18 H C 0.049 175.232 175.328 -0.242 0.000 1.421 18 H CA -1.492 54.460 56.048 -0.159 0.000 1.206 18 H CB 0.532 30.211 29.762 -0.137 0.000 1.891 18 H HN 0.174 nan 8.280 nan 0.000 0.573 19 L N 0.592 121.712 121.223 -0.171 0.000 2.395 19 L HA 0.270 4.616 4.340 0.010 0.000 0.269 19 L C -1.763 174.843 176.870 -0.440 0.000 1.133 19 L CA -1.820 52.716 54.840 -0.506 0.000 0.812 19 L CB 0.990 42.637 42.059 -0.687 0.000 1.125 19 L HN 0.605 nan 8.230 nan 0.000 0.452 20 P HA 0.027 nan 4.420 nan 0.000 0.249 20 P C -1.194 175.847 177.300 -0.433 0.000 1.229 20 P CA 0.236 63.024 63.100 -0.519 0.000 0.788 20 P CB 0.171 31.634 31.700 -0.395 0.000 1.072 21 W N -1.991 119.170 121.300 -0.233 0.000 3.098 21 W HA 0.678 5.343 4.660 0.008 0.000 0.367 21 W C -1.570 174.921 176.519 -0.046 0.000 1.163 21 W CA -1.030 56.136 57.345 -0.298 0.000 1.113 21 W CB 0.402 29.416 29.460 -0.743 0.000 1.501 21 W HN -0.287 nan 8.180 nan 0.000 0.598 22 H N 1.167 120.362 119.070 0.208 0.000 3.181 22 H HA 0.569 5.130 4.556 0.009 0.000 0.331 22 H C -2.085 173.326 175.328 0.139 0.000 0.988 22 H CA -0.800 55.321 56.048 0.122 0.000 1.449 22 H CB 1.348 31.135 29.762 0.041 0.000 1.749 22 H HN 0.616 nan 8.280 nan 0.000 0.501 23 L N 8.413 129.493 121.223 -0.239 0.000 2.489 23 L HA 0.431 4.777 4.340 0.010 0.000 0.257 23 L C -2.334 174.309 176.870 -0.378 0.000 1.215 23 L CA -1.500 53.160 54.840 -0.299 0.000 0.915 23 L CB 1.804 43.657 42.059 -0.344 0.000 1.146 23 L HN 0.505 nan 8.230 nan 0.000 0.494 24 P HA -0.147 nan 4.420 nan 0.000 0.215 24 P C 0.874 177.805 177.300 -0.615 0.000 1.153 24 P CA 1.211 64.003 63.100 -0.512 0.000 0.853 24 P CB 0.422 31.948 31.700 -0.290 0.000 0.788 25 D N -0.668 119.518 120.400 -0.358 0.000 2.133 25 D HA -0.238 4.407 4.640 0.010 0.000 0.192 25 D C 1.643 177.930 176.300 -0.022 0.000 1.001 25 D CA 1.687 55.605 54.000 -0.138 0.000 0.844 25 D CB -0.694 40.179 40.800 0.121 0.000 0.944 25 D HN 0.115 nan 8.370 nan 0.000 0.447 26 D N -1.098 119.250 120.400 -0.087 0.000 2.144 26 D HA -0.111 4.535 4.640 0.010 0.000 0.199 26 D C 2.192 178.607 176.300 0.191 0.000 0.984 26 D CA 0.855 54.926 54.000 0.119 0.000 0.834 26 D CB -0.135 40.612 40.800 -0.089 0.000 0.955 26 D HN 0.283 nan 8.370 nan 0.000 0.465 27 L N -0.383 120.839 121.223 -0.001 0.000 2.093 27 L HA -0.138 4.208 4.340 0.010 0.000 0.208 27 L C 2.245 179.219 176.870 0.173 0.000 1.085 27 L CA 0.883 55.761 54.840 0.063 0.000 0.755 27 L CB -0.534 41.496 42.059 -0.048 0.000 0.904 27 L HN 0.278 nan 8.230 nan 0.000 0.435 28 H N -1.999 117.176 119.070 0.176 0.000 2.436 28 H HA -0.130 4.432 4.556 0.010 0.000 0.294 28 H C 1.884 177.316 175.328 0.174 0.000 1.048 28 H CA 0.875 57.005 56.048 0.137 0.000 1.353 28 H CB -0.360 29.466 29.762 0.108 0.000 1.414 28 H HN 0.316 nan 8.280 nan 0.000 0.536 29 Y N 0.642 121.021 120.300 0.132 0.000 2.200 29 Y HA -0.232 4.323 4.550 0.010 0.000 0.290 29 Y C 2.400 178.335 175.900 0.058 0.000 1.137 29 Y CA 1.129 59.229 58.100 0.001 0.000 1.163 29 Y CB -0.722 37.661 38.460 -0.128 0.000 0.988 29 Y HN 0.046 nan 8.280 nan 0.000 0.518 30 F N 1.155 121.181 119.950 0.127 0.000 2.063 30 F HA -0.337 4.195 4.527 0.009 0.000 0.298 30 F C 2.769 178.531 175.800 -0.062 0.000 1.109 30 F CA 2.561 60.577 58.000 0.026 0.000 1.212 30 F CB -0.561 38.495 39.000 0.094 0.000 0.973 30 F HN 0.022 nan 8.300 nan 0.000 0.480 31 R N 0.430 120.974 120.500 0.075 0.000 2.080 31 R HA -0.189 4.157 4.340 0.010 0.000 0.236 31 R C 2.417 178.614 176.300 -0.173 0.000 1.137 31 R CA 1.507 57.571 56.100 -0.061 0.000 0.943 31 R CB -0.846 29.506 30.300 0.087 0.000 0.846 31 R HN 0.400 nan 8.270 nan 0.000 0.431 32 A N 0.829 123.559 122.820 -0.151 0.000 1.927 32 A HA -0.217 4.109 4.320 0.010 0.000 0.220 32 A C 1.968 179.388 177.584 -0.273 0.000 1.185 32 A CA 1.638 53.558 52.037 -0.195 0.000 0.639 32 A CB -0.430 18.452 19.000 -0.196 0.000 0.820 32 A HN 0.462 nan 8.150 nan 0.000 0.451 33 Q N -0.960 118.588 119.800 -0.419 0.000 2.451 33 Q HA -0.026 4.320 4.340 0.010 0.000 0.206 33 Q C 1.459 177.254 176.000 -0.341 0.000 0.947 33 Q CA 1.572 57.130 55.803 -0.409 0.000 0.937 33 Q CB -0.073 28.352 28.738 -0.521 0.000 1.025 33 Q HN 0.903 nan 8.270 nan 0.000 0.511 34 T N -3.656 110.671 114.554 -0.379 0.000 2.969 34 T HA 0.157 4.513 4.350 0.010 0.000 0.258 34 T C 0.825 175.398 174.700 -0.212 0.000 0.962 34 T CA -0.007 61.886 62.100 -0.346 0.000 0.903 34 T CB -0.310 68.213 68.868 -0.574 0.000 1.177 34 T HN 0.006 nan 8.240 nan 0.000 0.511 35 V N 1.163 120.962 119.914 -0.191 0.000 2.694 35 V HA 0.554 4.679 4.120 0.010 0.000 0.306 35 V C 1.743 177.787 176.094 -0.083 0.000 1.054 35 V CA 0.327 62.560 62.300 -0.113 0.000 1.161 35 V CB -0.389 31.384 31.823 -0.083 0.000 0.916 35 V HN 0.888 nan 8.190 nan 0.000 0.490 36 G N 2.559 111.327 108.800 -0.055 0.000 2.212 36 G HA2 -0.255 3.710 3.960 0.010 0.000 0.266 36 G HA3 -0.255 3.710 3.960 0.010 0.000 0.266 36 G C 0.303 175.186 174.900 -0.028 0.000 0.978 36 G CA 0.800 45.879 45.100 -0.034 0.000 0.632 36 G HN 0.848 nan 8.290 nan 0.000 0.537 37 K N -0.716 119.657 120.400 -0.045 0.000 2.354 37 K HA 0.728 5.054 4.320 0.010 0.000 0.238 37 K C 0.069 176.658 176.600 -0.019 0.000 1.068 37 K CA -1.098 55.172 56.287 -0.028 0.000 0.925 37 K CB 1.223 33.689 32.500 -0.057 0.000 1.286 37 K HN 0.100 nan 8.250 nan 0.000 0.500 38 I N 2.199 122.769 120.570 -0.000 0.000 2.291 38 I HA 0.179 4.355 4.170 0.010 0.000 0.292 38 I C -0.051 176.038 176.117 -0.046 0.000 1.064 38 I CA -0.060 61.239 61.300 -0.002 0.000 1.269 38 I CB 0.609 38.654 38.000 0.075 0.000 1.418 38 I HN 0.341 nan 8.210 nan 0.000 0.485 39 M N 7.952 127.517 119.600 -0.057 0.000 2.094 39 M HA 0.363 4.849 4.480 0.010 0.000 0.348 39 M C -1.272 174.990 176.300 -0.063 0.000 1.267 39 M CA -0.473 54.799 55.300 -0.047 0.000 1.125 39 M CB 0.676 33.267 32.600 -0.014 0.000 1.527 39 M HN 0.264 nan 8.290 nan 0.000 0.447 40 V N 6.597 126.432 119.914 -0.131 0.000 2.394 40 V HA 0.547 4.672 4.120 0.010 0.000 0.282 40 V C -0.223 175.773 176.094 -0.164 0.000 1.031 40 V CA -0.629 61.549 62.300 -0.203 0.000 0.881 40 V CB 1.194 32.778 31.823 -0.398 0.000 0.982 40 V HN 0.706 nan 8.190 nan 0.000 0.451 41 V N 1.820 121.658 119.914 -0.126 0.000 2.925 41 V HA 0.940 5.066 4.120 0.010 0.000 0.311 41 V C 0.445 176.422 176.094 -0.196 0.000 1.104 41 V CA -0.668 61.553 62.300 -0.132 0.000 0.954 41 V CB 1.457 33.272 31.823 -0.013 0.000 1.022 41 V HN 0.868 nan 8.190 nan 0.000 0.427 42 G N 1.478 110.139 108.800 -0.230 0.000 2.544 42 G HA2 0.297 4.263 3.960 0.010 0.000 0.242 42 G HA3 0.297 4.263 3.960 0.010 0.000 0.242 42 G C 0.643 175.402 174.900 -0.235 0.000 1.247 42 G CA -0.181 44.778 45.100 -0.234 0.000 0.840 42 G HN 0.981 nan 8.290 nan 0.000 0.578 43 R N 1.090 121.425 120.500 -0.275 0.000 2.096 43 R HA -0.137 4.208 4.340 0.010 0.000 0.240 43 R C 2.375 178.569 176.300 -0.178 0.000 1.139 43 R CA 1.839 57.757 56.100 -0.304 0.000 0.952 43 R CB -0.458 29.546 30.300 -0.494 0.000 0.854 43 R HN 0.686 nan 8.270 nan 0.000 0.436 44 R N -0.434 119.957 120.500 -0.181 0.000 2.096 44 R HA -0.073 4.273 4.340 0.010 0.000 0.235 44 R C 2.068 178.256 176.300 -0.187 0.000 1.127 44 R CA 1.931 57.943 56.100 -0.148 0.000 0.968 44 R CB -0.166 30.055 30.300 -0.132 0.000 0.861 44 R HN 0.256 nan 8.270 nan 0.000 0.440 45 T N -0.153 114.255 114.554 -0.242 0.000 2.701 45 T HA -0.185 4.171 4.350 0.010 0.000 0.263 45 T C 1.292 175.606 174.700 -0.643 0.000 1.040 45 T CA 1.445 63.335 62.100 -0.350 0.000 1.147 45 T CB -0.500 68.184 68.868 -0.306 0.000 0.865 45 T HN 0.325 nan 8.240 nan 0.000 0.426 46 Y N 2.091 121.961 120.300 -0.716 0.000 2.151 46 Y HA -0.174 4.382 4.550 0.009 0.000 0.284 46 Y C 2.280 177.853 175.900 -0.546 0.000 1.166 46 Y CA 1.472 59.038 58.100 -0.889 0.000 1.163 46 Y CB -0.333 37.906 38.460 -0.367 0.000 0.974 46 Y HN 0.304 nan 8.280 nan 0.000 0.511 47 E N -0.818 119.235 120.200 -0.244 0.000 2.333 47 E HA -0.169 4.186 4.350 0.010 0.000 0.198 47 E C 2.178 178.675 176.600 -0.171 0.000 1.007 47 E CA 1.104 57.418 56.400 -0.143 0.000 0.845 47 E CB -0.199 29.495 29.700 -0.010 0.000 0.766 47 E HN 0.578 nan 8.360 nan 0.000 0.507 48 S N 0.108 115.683 115.700 -0.207 0.000 2.496 48 S HA -0.019 4.457 4.470 0.010 0.000 0.224 48 S C 0.560 175.157 174.600 -0.005 0.000 0.996 48 S CA -0.255 57.880 58.200 -0.108 0.000 0.927 48 S CB -0.189 62.947 63.200 -0.106 0.000 0.774 48 S HN -0.047 nan 8.310 nan 0.000 0.524 49 F N 3.121 122.963 119.950 -0.181 0.000 2.572 49 F HA 0.344 4.876 4.527 0.009 0.000 0.370 49 F C -1.388 174.319 175.800 -0.155 0.000 1.103 49 F CA -2.373 55.516 58.000 -0.184 0.000 1.286 49 F CB -0.378 38.482 39.000 -0.233 0.000 1.105 49 F HN 0.069 nan 8.300 nan 0.000 0.583 50 P HA 0.017 nan 4.420 nan 0.000 0.225 50 P C -0.104 177.193 177.300 -0.005 0.000 1.156 50 P CA 1.201 64.307 63.100 0.010 0.000 0.787 50 P CB 0.241 31.938 31.700 -0.006 0.000 0.802 51 K N 0.539 120.933 120.400 -0.010 0.000 2.376 51 K HA 0.651 4.977 4.320 0.010 0.000 0.257 51 K C -0.490 176.098 176.600 -0.020 0.000 0.939 51 K CA -0.651 55.626 56.287 -0.017 0.000 0.809 51 K CB 0.982 33.471 32.500 -0.018 0.000 1.121 51 K HN -0.080 nan 8.250 nan 0.000 0.425 52 R N 2.839 123.322 120.500 -0.028 0.000 2.533 52 R HA 0.462 4.808 4.340 0.010 0.000 0.288 52 R C -2.366 173.976 176.300 0.071 0.000 1.039 52 R CA -1.476 54.578 56.100 -0.077 0.000 0.909 52 R CB 2.424 32.587 30.300 -0.228 0.000 1.195 52 R HN 0.758 nan 8.270 nan 0.000 0.438 53 P HA 0.226 nan 4.420 nan 0.000 0.277 53 P C -0.575 176.797 177.300 0.120 0.000 1.271 53 P CA -0.566 62.682 63.100 0.247 0.000 0.795 53 P CB 1.035 32.882 31.700 0.245 0.000 1.101 54 L N 1.657 122.943 121.223 0.106 0.000 2.380 54 L HA 0.290 4.636 4.340 0.010 0.000 0.273 54 L C -1.627 175.254 176.870 0.018 0.000 1.138 54 L CA -1.760 53.063 54.840 -0.028 0.000 0.832 54 L CB 0.883 42.839 42.059 -0.171 0.000 1.124 54 L HN 0.311 nan 8.230 nan 0.000 0.454 55 P HA 0.139 nan 4.420 nan 0.000 0.280 55 P C -0.583 176.714 177.300 -0.005 0.000 1.272 55 P CA -0.286 62.818 63.100 0.005 0.000 0.819 55 P CB 1.130 32.831 31.700 0.002 0.000 1.122 56 E N -1.726 118.473 120.200 -0.003 0.000 3.181 56 E HA -0.199 4.157 4.350 0.010 0.000 0.293 56 E C 0.206 176.794 176.600 -0.021 0.000 0.936 56 E CA 0.658 57.051 56.400 -0.011 0.000 0.975 56 E CB -0.968 28.721 29.700 -0.017 0.000 1.496 56 E HN 0.605 nan 8.360 nan 0.000 0.429 57 R N -1.708 118.783 120.500 -0.015 0.000 2.716 57 R HA 0.508 4.854 4.340 0.010 0.000 0.271 57 R C -1.106 175.188 176.300 -0.010 0.000 1.028 57 R CA -0.928 55.156 56.100 -0.026 0.000 0.883 57 R CB 0.988 31.254 30.300 -0.057 0.000 1.250 57 R HN -0.124 nan 8.270 nan 0.000 0.465 58 T N 1.730 116.272 114.554 -0.019 0.000 2.729 58 T HA 0.228 4.584 4.350 0.010 0.000 0.296 58 T C -0.245 174.425 174.700 -0.050 0.000 0.928 58 T CA -0.449 61.626 62.100 -0.041 0.000 1.045 58 T CB 0.122 68.963 68.868 -0.046 0.000 0.902 58 T HN 0.347 nan 8.240 nan 0.000 0.500 59 N N 2.636 121.318 118.700 -0.029 0.000 2.422 59 N HA 0.351 5.096 4.740 0.010 0.000 0.266 59 N C -0.888 174.536 175.510 -0.142 0.000 1.007 59 N CA -0.423 52.639 53.050 0.020 0.000 0.941 59 N CB 1.675 40.278 38.487 0.193 0.000 1.115 59 N HN 0.266 nan 8.380 nan 0.000 0.492 60 V N 3.165 122.958 119.914 -0.202 0.000 2.370 60 V HA 0.283 4.409 4.120 0.010 0.000 0.283 60 V C 0.196 176.113 176.094 -0.296 0.000 1.023 60 V CA -0.700 61.412 62.300 -0.313 0.000 0.857 60 V CB 1.694 33.319 31.823 -0.329 0.000 0.985 60 V HN 0.303 nan 8.190 nan 0.000 0.443 61 V N 6.533 126.224 119.914 -0.372 0.000 2.398 61 V HA 0.441 4.567 4.120 0.010 0.000 0.286 61 V C -0.088 175.796 176.094 -0.349 0.000 1.026 61 V CA -0.555 61.497 62.300 -0.414 0.000 0.868 61 V CB 1.683 33.137 31.823 -0.616 0.000 0.982 61 V HN 0.621 nan 8.190 nan 0.000 0.443 62 L N 4.575 125.614 121.223 -0.306 0.000 2.257 62 L HA 0.610 4.956 4.340 0.010 0.000 0.290 62 L C 0.150 176.806 176.870 -0.356 0.000 1.044 62 L CA 0.227 54.897 54.840 -0.282 0.000 0.810 62 L CB 1.530 43.475 42.059 -0.190 0.000 1.193 62 L HN 0.760 nan 8.230 nan 0.000 0.425 63 T N 0.495 114.831 114.554 -0.364 0.000 2.933 63 T HA 0.318 4.673 4.350 0.010 0.000 0.305 63 T C 0.415 174.987 174.700 -0.213 0.000 1.092 63 T CA -0.505 61.377 62.100 -0.362 0.000 1.008 63 T CB 1.092 69.674 68.868 -0.477 0.000 1.102 63 T HN 0.535 nan 8.240 nan 0.000 0.469 64 H N 2.453 121.517 119.070 -0.009 0.000 2.548 64 H HA 0.202 4.764 4.556 0.009 0.000 0.265 64 H C 0.458 175.786 175.328 0.000 0.000 0.969 64 H CA 0.270 56.334 56.048 0.027 0.000 1.155 64 H CB 0.505 30.254 29.762 -0.021 0.000 1.394 64 H HN 0.567 nan 8.280 nan 0.000 0.570 65 Q N 1.589 121.461 119.800 0.119 0.000 2.325 65 Q HA -0.005 4.341 4.340 0.010 0.000 0.256 65 Q C 0.911 176.955 176.000 0.073 0.000 1.142 65 Q CA -0.045 55.817 55.803 0.099 0.000 0.902 65 Q CB 0.850 29.673 28.738 0.142 0.000 1.350 65 Q HN 0.409 nan 8.270 nan 0.000 0.449 66 E N 2.237 122.371 120.200 -0.111 0.000 2.136 66 E HA -0.253 4.103 4.350 0.010 0.000 0.202 66 E C 0.473 177.075 176.600 0.004 0.000 1.019 66 E CA 1.383 57.624 56.400 -0.265 0.000 0.819 66 E CB 0.228 29.798 29.700 -0.217 0.000 0.739 66 E HN 0.624 nan 8.360 nan 0.000 0.458 67 D N -0.575 119.866 120.400 0.068 0.000 2.349 67 D HA -0.075 4.571 4.640 0.010 0.000 0.224 67 D C 0.322 176.692 176.300 0.116 0.000 1.029 67 D CA 0.172 54.223 54.000 0.085 0.000 0.879 67 D CB -0.183 40.662 40.800 0.075 0.000 0.906 67 D HN 0.156 nan 8.370 nan 0.000 0.528 68 Y N 2.328 122.671 120.300 0.071 0.000 2.578 68 Y HA -0.032 4.524 4.550 0.010 0.000 0.339 68 Y C 0.325 176.240 175.900 0.025 0.000 1.231 68 Y CA 0.294 58.420 58.100 0.042 0.000 1.461 68 Y CB 0.480 38.964 38.460 0.040 0.000 1.323 68 Y HN -0.186 nan 8.280 nan 0.000 0.590 69 Q N 4.348 123.834 119.800 -0.524 0.000 2.333 69 Q HA 0.700 5.046 4.340 0.010 0.000 0.267 69 Q C -1.382 174.294 176.000 -0.540 0.000 1.012 69 Q CA -0.822 54.751 55.803 -0.383 0.000 0.824 69 Q CB 2.012 30.612 28.738 -0.231 0.000 1.290 69 Q HN 0.761 nan 8.270 nan 0.000 0.449 70 A N 3.048 125.731 122.820 -0.228 0.000 2.768 70 A HA 0.276 4.602 4.320 0.010 0.000 0.299 70 A C -0.501 177.070 177.584 -0.020 0.000 1.171 70 A CA -0.616 51.375 52.037 -0.077 0.000 0.759 70 A CB 0.652 19.632 19.000 -0.033 0.000 1.267 70 A HN 0.692 nan 8.150 nan 0.000 0.421 71 Q N 0.431 120.231 119.800 -0.000 0.000 2.286 71 Q HA 0.360 4.706 4.340 0.010 0.000 0.290 71 Q C 1.367 177.390 176.000 0.038 0.000 1.049 71 Q CA 1.477 57.286 55.803 0.011 0.000 0.923 71 Q CB 0.571 29.315 28.738 0.010 0.000 1.183 71 Q HN 1.776 nan 8.270 nan 0.000 0.383 72 G N 1.017 109.830 108.800 0.022 0.000 2.205 72 G HA2 -0.302 3.664 3.960 0.010 0.000 0.261 72 G HA3 -0.302 3.664 3.960 0.010 0.000 0.261 72 G C 0.139 175.052 174.900 0.023 0.000 0.980 72 G CA 0.064 45.183 45.100 0.032 0.000 0.632 72 G HN 0.870 nan 8.290 nan 0.000 0.533 73 A N -0.830 121.985 122.820 -0.010 0.000 2.288 73 A HA 0.861 5.187 4.320 0.010 0.000 0.328 73 A C -0.059 177.427 177.584 -0.162 0.000 1.123 73 A CA -0.016 51.966 52.037 -0.092 0.000 0.861 73 A CB 1.796 20.669 19.000 -0.212 0.000 1.272 73 A HN 1.126 nan 8.150 nan 0.000 0.490 74 V N 1.379 121.138 119.914 -0.257 0.000 2.328 74 V HA 0.324 4.450 4.120 0.010 0.000 0.278 74 V C -0.434 175.475 176.094 -0.308 0.000 1.021 74 V CA -0.414 61.697 62.300 -0.314 0.000 0.838 74 V CB 0.885 32.351 31.823 -0.595 0.000 0.999 74 V HN 0.524 nan 8.190 nan 0.000 0.447 75 V N 6.864 126.635 119.914 -0.237 0.000 2.348 75 V HA 0.527 4.653 4.120 0.010 0.000 0.270 75 V C 0.144 176.023 176.094 -0.359 0.000 1.037 75 V CA -0.256 61.897 62.300 -0.244 0.000 0.872 75 V CB 1.244 33.011 31.823 -0.095 0.000 1.002 75 V HN 0.741 nan 8.190 nan 0.000 0.464 76 V N 1.908 121.542 119.914 -0.468 0.000 3.141 76 V HA 0.642 4.767 4.120 0.010 0.000 0.312 76 V C 0.131 175.839 176.094 -0.643 0.000 1.157 76 V CA -0.628 61.355 62.300 -0.528 0.000 1.041 76 V CB 2.401 34.080 31.823 -0.240 0.000 1.071 76 V HN 0.717 nan 8.190 nan 0.000 0.441 77 H N 0.553 119.589 119.070 -0.057 0.000 3.058 77 H HA 0.406 4.967 4.556 0.009 0.000 0.266 77 H C -0.678 174.620 175.328 -0.050 0.000 1.135 77 H CA 0.484 56.493 56.048 -0.064 0.000 1.174 77 H CB 0.714 30.474 29.762 -0.003 0.000 1.581 77 H HN 1.007 nan 8.280 nan 0.000 0.553 78 D N -1.605 118.797 120.400 0.003 0.000 2.665 78 D HA 0.070 4.716 4.640 0.010 0.000 0.287 78 D C 0.769 177.053 176.300 -0.026 0.000 1.266 78 D CA -0.814 53.191 54.000 0.008 0.000 0.830 78 D CB 1.086 41.925 40.800 0.065 0.000 1.356 78 D HN -0.233 nan 8.370 nan 0.000 0.437 79 V N 0.291 120.165 119.914 -0.067 0.000 2.515 79 V HA -0.069 4.057 4.120 0.010 0.000 0.250 79 V C 2.468 178.624 176.094 0.104 0.000 1.058 79 V CA 2.348 64.583 62.300 -0.109 0.000 1.064 79 V CB -1.022 30.610 31.823 -0.318 0.000 0.675 79 V HN 0.764 nan 8.190 nan 0.000 0.461 80 A N 0.171 123.081 122.820 0.150 0.000 1.902 80 A HA -0.132 4.194 4.320 0.010 0.000 0.217 80 A C 2.399 180.100 177.584 0.196 0.000 1.181 80 A CA 2.021 54.184 52.037 0.211 0.000 0.623 80 A CB -0.706 18.368 19.000 0.124 0.000 0.818 80 A HN 0.567 nan 8.150 nan 0.000 0.443 81 A N -0.700 122.194 122.820 0.123 0.000 2.015 81 A HA 0.108 4.434 4.320 0.010 0.000 0.219 81 A C 2.173 179.832 177.584 0.124 0.000 1.163 81 A CA 1.532 53.637 52.037 0.113 0.000 0.646 81 A CB -0.680 18.352 19.000 0.053 0.000 0.806 81 A HN 0.335 nan 8.150 nan 0.000 0.448 82 V N -1.255 118.706 119.914 0.078 0.000 2.244 82 V HA -0.216 3.909 4.120 0.010 0.000 0.244 82 V C 2.255 178.401 176.094 0.087 0.000 1.042 82 V CA 2.080 64.394 62.300 0.022 0.000 1.006 82 V CB -0.989 30.828 31.823 -0.009 0.000 0.641 82 V HN 0.543 nan 8.190 nan 0.000 0.446 83 F N 0.855 120.937 119.950 0.219 0.000 2.134 83 F HA -0.091 4.441 4.527 0.009 0.000 0.299 83 F C 2.456 178.344 175.800 0.146 0.000 1.097 83 F CA 1.228 59.338 58.000 0.183 0.000 1.264 83 F CB -1.140 37.951 39.000 0.151 0.000 1.001 83 F HN 0.078 nan 8.300 nan 0.000 0.479 84 A N -0.976 122.030 122.820 0.310 0.000 1.940 84 A HA -0.285 4.041 4.320 0.010 0.000 0.219 84 A C 2.108 179.811 177.584 0.198 0.000 1.176 84 A CA 1.800 53.958 52.037 0.202 0.000 0.631 84 A CB -1.445 17.656 19.000 0.168 0.000 0.814 84 A HN 0.506 nan 8.150 nan 0.000 0.446 85 Y N 0.339 120.716 120.300 0.128 0.000 2.133 85 Y HA -0.020 4.536 4.550 0.009 0.000 0.287 85 Y C 2.700 178.724 175.900 0.207 0.000 1.134 85 Y CA 1.391 59.579 58.100 0.147 0.000 1.133 85 Y CB -0.588 37.909 38.460 0.061 0.000 0.987 85 Y HN 0.301 nan 8.280 nan 0.000 0.502 86 A N 0.426 123.386 122.820 0.235 0.000 1.948 86 A HA -0.278 4.048 4.320 0.010 0.000 0.220 86 A C 2.208 179.863 177.584 0.118 0.000 1.177 86 A CA 2.208 54.357 52.037 0.187 0.000 0.636 86 A CB -0.733 18.407 19.000 0.234 0.000 0.815 86 A HN 0.555 nan 8.150 nan 0.000 0.449 87 K N -1.023 119.448 120.400 0.119 0.000 2.063 87 K HA -0.175 4.150 4.320 0.010 0.000 0.208 87 K C 2.353 178.931 176.600 -0.038 0.000 1.048 87 K CA 1.520 57.843 56.287 0.060 0.000 0.928 87 K CB -0.132 32.405 32.500 0.063 0.000 0.713 87 K HN 0.571 nan 8.250 nan 0.000 0.442 88 Q N -0.199 119.531 119.800 -0.117 0.000 2.291 88 Q HA -0.126 4.220 4.340 0.010 0.000 0.205 88 Q C 1.009 176.654 176.000 -0.593 0.000 0.970 88 Q CA 1.118 56.730 55.803 -0.318 0.000 0.876 88 Q CB 0.266 28.811 28.738 -0.323 0.000 0.935 88 Q HN 0.563 nan 8.270 nan 0.000 0.455 89 H N -2.011 116.932 119.070 -0.211 0.000 4.454 89 H HA 0.265 4.826 4.556 0.010 0.000 0.151 89 H C 1.341 176.624 175.328 -0.074 0.000 1.426 89 H CA -0.028 55.915 56.048 -0.176 0.000 1.393 89 H CB 0.548 30.172 29.762 -0.230 0.000 1.523 89 H HN 0.097 nan 8.280 nan 0.000 0.420 90 L N -1.278 119.987 121.223 0.069 0.000 1.861 90 L HA -0.230 4.116 4.340 0.010 0.000 0.499 90 L C 0.753 177.645 176.870 0.036 0.000 0.742 90 L CA 1.116 55.970 54.840 0.024 0.000 3.147 90 L CB -0.928 41.121 42.059 -0.018 0.000 0.762 90 L HN 0.582 nan 8.230 nan 0.000 0.751 91 D N -0.394 120.027 120.400 0.036 0.000 2.354 91 D HA 0.047 4.693 4.640 0.010 0.000 0.209 91 D C 0.534 176.859 176.300 0.042 0.000 1.015 91 D CA 0.233 54.252 54.000 0.032 0.000 0.867 91 D CB 0.247 41.059 40.800 0.021 0.000 0.933 91 D HN 0.319 nan 8.370 nan 0.000 0.520 92 Q N 0.608 120.446 119.800 0.063 0.000 2.293 92 Q HA 0.286 4.632 4.340 0.010 0.000 0.261 92 Q C -0.746 175.289 176.000 0.059 0.000 0.960 92 Q CA -0.634 55.202 55.803 0.055 0.000 0.882 92 Q CB 2.143 30.920 28.738 0.066 0.000 1.275 92 Q HN 0.226 nan 8.270 nan 0.000 0.445 93 E N 1.287 121.512 120.200 0.042 0.000 2.373 93 E HA 0.135 4.490 4.350 0.010 0.000 0.267 93 E C -1.013 175.614 176.600 0.045 0.000 1.032 93 E CA -0.359 56.070 56.400 0.048 0.000 0.889 93 E CB 0.738 30.459 29.700 0.035 0.000 0.984 93 E HN 0.191 nan 8.360 nan 0.000 0.425 94 L N 4.276 125.534 121.223 0.059 0.000 2.264 94 L HA 0.278 4.624 4.340 0.010 0.000 0.289 94 L C -1.261 175.625 176.870 0.027 0.000 1.044 94 L CA -0.435 54.422 54.840 0.028 0.000 0.807 94 L CB 1.295 43.382 42.059 0.047 0.000 1.192 94 L HN 0.233 nan 8.230 nan 0.000 0.425 95 V N 6.533 126.442 119.914 -0.008 0.000 2.444 95 V HA 0.439 4.565 4.120 0.010 0.000 0.294 95 V C -0.141 175.934 176.094 -0.031 0.000 1.022 95 V CA -0.694 61.621 62.300 0.026 0.000 0.850 95 V CB 1.636 33.457 31.823 -0.004 0.000 0.992 95 V HN 0.464 nan 8.190 nan 0.000 0.426 96 I N 4.111 124.706 120.570 0.041 0.000 2.304 96 I HA 0.420 4.596 4.170 0.010 0.000 0.291 96 I C 0.976 177.136 176.117 0.072 0.000 1.018 96 I CA -0.010 61.224 61.300 -0.109 0.000 1.260 96 I CB 1.024 38.946 38.000 -0.131 0.000 1.390 96 I HN 0.718 nan 8.210 nan 0.000 0.475 97 A N 4.568 127.371 122.820 -0.030 0.000 2.430 97 A HA 0.639 4.965 4.320 0.010 0.000 0.243 97 A C 0.969 178.472 177.584 -0.136 0.000 1.254 97 A CA 0.254 52.403 52.037 0.186 0.000 0.914 97 A CB -0.166 19.064 19.000 0.382 0.000 0.998 97 A HN 1.087 nan 8.150 nan 0.000 0.515 98 G N -1.832 106.438 108.800 -0.884 0.000 2.566 98 G HA2 0.365 4.331 3.960 0.010 0.000 0.599 98 G HA3 0.365 4.331 3.960 0.010 0.000 0.599 98 G C 0.368 174.899 174.900 -0.615 0.000 1.292 98 G CA -0.370 44.006 45.100 -1.206 0.000 0.922 98 G HN 1.177 nan 8.290 nan 0.000 0.514 99 G N -1.305 107.223 108.800 -0.454 0.000 2.666 99 G HA2 0.683 4.649 3.960 0.010 0.000 0.207 99 G HA3 0.683 4.649 3.960 0.010 0.000 0.207 99 G C 1.713 176.368 174.900 -0.408 0.000 1.481 99 G CA 1.444 46.316 45.100 -0.380 0.000 1.071 99 G HN 2.038 nan 8.290 nan 0.000 0.572 100 A N -1.112 121.657 122.820 -0.085 0.000 1.917 100 A HA -0.143 4.183 4.320 0.010 0.000 0.219 100 A C 2.303 179.877 177.584 -0.016 0.000 1.182 100 A CA 2.277 54.337 52.037 0.039 0.000 0.633 100 A CB -0.666 18.353 19.000 0.031 0.000 0.819 100 A HN 0.630 nan 8.150 nan 0.000 0.448 101 Q N -1.424 118.333 119.800 -0.072 0.000 2.119 101 Q HA -0.111 4.234 4.340 0.010 0.000 0.201 101 Q C 1.868 177.831 176.000 -0.062 0.000 0.972 101 Q CA 1.212 56.984 55.803 -0.051 0.000 0.847 101 Q CB -0.203 28.496 28.738 -0.064 0.000 0.903 101 Q HN 0.609 nan 8.270 nan 0.000 0.433 102 I N -0.352 120.125 120.570 -0.154 0.000 2.439 102 I HA -0.169 4.007 4.170 0.010 0.000 0.251 102 I C 1.565 177.658 176.117 -0.039 0.000 1.139 102 I CA 0.930 62.170 61.300 -0.100 0.000 1.438 102 I CB -0.413 37.447 38.000 -0.235 0.000 1.085 102 I HN 0.085 nan 8.210 nan 0.000 0.427 103 F N 0.634 120.470 119.950 -0.191 0.000 2.126 103 F HA -0.213 4.320 4.527 0.010 0.000 0.299 103 F C 2.628 178.408 175.800 -0.032 0.000 1.096 103 F CA 1.538 59.298 58.000 -0.399 0.000 1.255 103 F CB -1.839 36.791 39.000 -0.616 0.000 0.997 103 F HN 0.008 nan 8.300 nan 0.000 0.479 104 T N -0.226 114.418 114.554 0.150 0.000 2.788 104 T HA -0.146 4.210 4.350 0.010 0.000 0.268 104 T C 2.278 177.042 174.700 0.107 0.000 1.044 104 T CA 1.307 63.480 62.100 0.120 0.000 1.139 104 T CB -0.576 68.325 68.868 0.054 0.000 0.867 104 T HN 0.289 nan 8.240 nan 0.000 0.454 105 A N 0.398 123.251 122.820 0.056 0.000 1.969 105 A HA 0.092 4.417 4.320 0.010 0.000 0.218 105 A C 1.485 178.983 177.584 -0.144 0.000 1.169 105 A CA 1.083 53.053 52.037 -0.113 0.000 0.635 105 A CB -0.584 18.297 19.000 -0.198 0.000 0.810 105 A HN 0.541 nan 8.150 nan 0.000 0.445 106 F N -0.784 119.303 119.950 0.227 0.000 2.639 106 F HA 0.256 4.789 4.527 0.009 0.000 0.302 106 F C 1.654 177.705 175.800 0.418 0.000 1.097 106 F CA -0.069 58.143 58.000 0.354 0.000 1.294 106 F CB 0.332 39.594 39.000 0.436 0.000 1.027 106 F HN 0.107 nan 8.300 nan 0.000 0.550 107 K N 0.580 121.258 120.400 0.463 0.000 2.281 107 K HA -0.163 4.163 4.320 0.010 0.000 0.203 107 K C 0.558 177.239 176.600 0.135 0.000 1.046 107 K CA 1.535 58.012 56.287 0.316 0.000 0.938 107 K CB 0.012 32.620 32.500 0.181 0.000 0.737 107 K HN 0.220 nan 8.250 nan 0.000 0.458 108 D N 0.228 120.708 120.400 0.134 0.000 2.349 108 D HA -0.009 4.637 4.640 0.010 0.000 0.214 108 D C 0.223 176.571 176.300 0.081 0.000 1.063 108 D CA 0.402 54.445 54.000 0.071 0.000 0.847 108 D CB 0.491 41.317 40.800 0.043 0.000 0.933 108 D HN 0.170 nan 8.370 nan 0.000 0.513 109 D N 0.642 121.142 120.400 0.165 0.000 2.513 109 D HA 0.048 4.694 4.640 0.010 0.000 0.222 109 D C 0.040 176.431 176.300 0.150 0.000 1.210 109 D CA -0.067 54.042 54.000 0.183 0.000 0.825 109 D CB 1.887 42.968 40.800 0.468 0.000 1.037 109 D HN -0.031 nan 8.370 nan 0.000 0.506 110 V N 1.794 121.697 119.914 -0.020 0.000 2.607 110 V HA 0.129 4.255 4.120 0.010 0.000 0.289 110 V C 0.346 176.437 176.094 -0.006 0.000 1.053 110 V CA -0.005 62.193 62.300 -0.169 0.000 0.996 110 V CB 1.531 32.788 31.823 -0.943 0.000 0.995 110 V HN 0.023 nan 8.190 nan 0.000 0.476 111 D N 2.641 123.088 120.400 0.079 0.000 2.454 111 D HA 0.194 4.840 4.640 0.010 0.000 0.219 111 D C 0.222 176.696 176.300 0.291 0.000 1.081 111 D CA 0.141 54.229 54.000 0.147 0.000 0.867 111 D CB 0.415 41.261 40.800 0.077 0.000 1.054 111 D HN 0.549 nan 8.370 nan 0.000 0.500 112 T N 0.377 115.075 114.554 0.241 0.000 2.912 112 T HA 0.535 4.891 4.350 0.010 0.000 0.299 112 T C -0.956 173.871 174.700 0.211 0.000 1.052 112 T CA -0.725 61.540 62.100 0.276 0.000 0.996 112 T CB 1.924 70.916 68.868 0.207 0.000 1.070 112 T HN 0.002 nan 8.240 nan 0.000 0.465 113 L N 3.341 124.700 121.223 0.226 0.000 2.287 113 L HA 0.574 4.919 4.340 0.010 0.000 0.287 113 L C -0.667 176.384 176.870 0.302 0.000 1.022 113 L CA -0.854 54.127 54.840 0.235 0.000 0.814 113 L CB 1.073 43.096 42.059 -0.059 0.000 1.217 113 L HN 0.399 nan 8.230 nan 0.000 0.420 114 L N 5.071 126.462 121.223 0.279 0.000 2.297 114 L HA 0.475 4.820 4.340 0.010 0.000 0.277 114 L C -0.335 176.534 176.870 -0.001 0.000 1.040 114 L CA -0.410 54.572 54.840 0.237 0.000 0.867 114 L CB 1.564 43.788 42.059 0.275 0.000 1.244 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 V N 2.590 122.403 119.914 -0.168 0.000 2.459 115 V HA 0.538 4.664 4.120 0.010 0.000 0.295 115 V C 0.037 175.964 176.094 -0.278 0.000 1.029 115 V CA 0.047 61.939 62.300 -0.680 0.000 0.874 115 V CB 2.276 33.476 31.823 -1.038 0.000 0.985 115 V HN 0.675 nan 8.190 nan 0.000 0.438 116 T N 7.593 121.975 114.554 -0.286 0.000 2.758 116 T HA 0.500 4.855 4.350 0.010 0.000 0.285 116 T C -0.220 174.303 174.700 -0.294 0.000 0.981 116 T CA -0.317 61.635 62.100 -0.247 0.000 0.965 116 T CB 0.608 69.351 68.868 -0.209 0.000 0.927 116 T HN 0.682 nan 8.240 nan 0.000 0.448 117 R N 2.724 123.066 120.500 -0.265 0.000 2.229 117 R HA 0.450 4.796 4.340 0.010 0.000 0.332 117 R C -0.732 175.432 176.300 -0.226 0.000 0.989 117 R CA -0.751 55.224 56.100 -0.207 0.000 0.842 117 R CB 0.667 30.878 30.300 -0.147 0.000 1.119 117 R HN 0.402 nan 8.270 nan 0.000 0.456 118 L N 1.775 122.844 121.223 -0.256 0.000 2.399 118 L HA 0.251 4.597 4.340 0.010 0.000 0.266 118 L C 1.240 178.044 176.870 -0.111 0.000 1.114 118 L CA 0.496 55.190 54.840 -0.243 0.000 0.804 118 L CB 1.442 43.225 42.059 -0.459 0.000 1.146 118 L HN 0.751 nan 8.230 nan 0.000 0.451 119 A N 1.909 124.684 122.820 -0.075 0.000 2.067 119 A HA 0.279 4.605 4.320 0.010 0.000 0.217 119 A C 1.091 178.655 177.584 -0.032 0.000 1.156 119 A CA 0.931 52.934 52.037 -0.056 0.000 0.683 119 A CB -0.742 18.223 19.000 -0.059 0.000 0.808 119 A HN 0.743 nan 8.150 nan 0.000 0.455 120 G N -1.173 107.625 108.800 -0.003 0.000 2.537 120 G HA2 0.448 4.413 3.960 0.010 0.000 0.297 120 G HA3 0.448 4.413 3.960 0.010 0.000 0.297 120 G C -0.324 174.543 174.900 -0.055 0.000 1.310 120 G CA 0.320 45.373 45.100 -0.077 0.000 1.027 120 G HN 0.373 nan 8.290 nan 0.000 0.505 121 S N -1.264 114.264 115.700 -0.286 0.000 2.502 121 S HA 0.765 5.241 4.470 0.010 0.000 0.304 121 S C -1.421 172.952 174.600 -0.378 0.000 1.097 121 S CA -0.699 57.412 58.200 -0.148 0.000 1.045 121 S CB 0.551 63.695 63.200 -0.093 0.000 1.019 121 S HN 0.299 nan 8.310 nan 0.000 0.481 122 F N 1.619 121.656 119.950 0.145 0.000 2.593 122 F HA 0.529 5.062 4.527 0.009 0.000 0.320 122 F C 0.278 176.150 175.800 0.119 0.000 1.060 122 F CA -0.861 57.243 58.000 0.174 0.000 0.940 122 F CB 1.720 40.905 39.000 0.308 0.000 1.268 122 F HN 0.590 nan 8.300 nan 0.000 0.475 123 E N 0.440 120.805 120.200 0.275 0.000 2.231 123 E HA 0.672 5.028 4.350 0.010 0.000 0.277 123 E C -0.296 176.381 176.600 0.129 0.000 0.999 123 E CA -0.329 56.163 56.400 0.153 0.000 0.827 123 E CB 1.459 31.226 29.700 0.112 0.000 1.101 123 E HN 0.821 nan 8.360 nan 0.000 0.393 124 G N 2.368 111.210 108.800 0.070 0.000 2.494 124 G HA2 0.162 4.128 3.960 0.010 0.000 0.308 124 G HA3 0.162 4.128 3.960 0.010 0.000 0.308 124 G C -1.061 173.835 174.900 -0.005 0.000 1.263 124 G CA 0.030 45.129 45.100 -0.001 0.000 0.840 124 G HN 0.624 nan 8.290 nan 0.000 0.479 125 D N -1.756 118.620 120.400 -0.040 0.000 2.516 125 D HA 0.277 4.923 4.640 0.010 0.000 0.241 125 D C 0.184 176.468 176.300 -0.027 0.000 1.246 125 D CA 0.162 54.143 54.000 -0.032 0.000 0.808 125 D CB 0.895 41.662 40.800 -0.056 0.000 1.147 125 D HN 0.390 nan 8.370 nan 0.000 0.527 126 T N 0.227 114.767 114.554 -0.024 0.000 2.921 126 T HA 0.502 4.858 4.350 0.010 0.000 0.297 126 T C -0.692 174.028 174.700 0.032 0.000 1.013 126 T CA -0.795 61.299 62.100 -0.010 0.000 0.990 126 T CB 2.446 71.291 68.868 -0.039 0.000 1.023 126 T HN -0.104 nan 8.240 nan 0.000 0.447 127 K N 1.677 122.104 120.400 0.045 0.000 2.281 127 K HA 0.617 4.943 4.320 0.010 0.000 0.242 127 K C -0.326 176.299 176.600 0.042 0.000 0.971 127 K CA -1.221 55.109 56.287 0.072 0.000 0.834 127 K CB 2.096 34.638 32.500 0.070 0.000 1.181 127 K HN 0.430 nan 8.250 nan 0.000 0.435 128 M N 2.999 122.622 119.600 0.039 0.000 2.245 128 M HA 0.141 4.627 4.480 0.010 0.000 0.344 128 M C -0.226 176.020 176.300 -0.092 0.000 1.170 128 M CA -0.251 54.968 55.300 -0.136 0.000 1.135 128 M CB 0.086 32.529 32.600 -0.261 0.000 1.574 128 M HN 0.573 nan 8.290 nan 0.000 0.452 129 I N 3.918 124.391 120.570 -0.162 0.000 2.754 129 I HA 0.378 4.553 4.170 0.010 0.000 0.285 129 I C -2.095 173.962 176.117 -0.099 0.000 1.166 129 I CA -1.717 59.529 61.300 -0.090 0.000 1.417 129 I CB -0.099 37.873 38.000 -0.048 0.000 1.382 129 I HN 0.526 nan 8.210 nan 0.000 0.588 130 P HA 0.298 nan 4.420 nan 0.000 0.271 130 P C -0.982 176.284 177.300 -0.057 0.000 1.220 130 P CA 0.113 63.218 63.100 0.008 0.000 0.768 130 P CB 0.983 32.704 31.700 0.036 0.000 0.848 131 L N 2.185 123.340 121.223 -0.115 0.000 2.309 131 L HA 0.441 4.786 4.340 0.010 0.000 0.261 131 L C 0.606 177.320 176.870 -0.260 0.000 1.021 131 L CA -1.031 53.616 54.840 -0.322 0.000 0.823 131 L CB 1.493 43.062 42.059 -0.817 0.000 1.366 131 L HN 0.175 nan 8.230 nan 0.000 0.423 132 N N 0.245 118.850 118.700 -0.158 0.000 2.466 132 N HA 0.033 4.779 4.740 0.010 0.000 0.263 132 N C 0.300 175.826 175.510 0.028 0.000 1.178 132 N CA 0.104 53.162 53.050 0.012 0.000 0.983 132 N CB 0.190 38.706 38.487 0.048 0.000 1.331 132 N HN 0.445 nan 8.380 nan 0.000 0.500 133 W N 1.535 122.875 121.300 0.067 0.000 2.342 133 W HA -0.113 4.551 4.660 0.007 0.000 0.297 133 W C 1.615 178.272 176.519 0.229 0.000 1.213 133 W CA 0.472 57.824 57.345 0.011 0.000 1.251 133 W CB 0.125 29.501 29.460 -0.140 0.000 1.136 133 W HN 0.465 nan 8.180 nan 0.000 0.526 134 D N -0.326 120.295 120.400 0.369 0.000 2.219 134 D HA -0.131 4.515 4.640 0.010 0.000 0.205 134 D C 0.998 177.429 176.300 0.218 0.000 0.970 134 D CA 1.242 55.406 54.000 0.272 0.000 0.851 134 D CB -0.348 40.558 40.800 0.178 0.000 0.943 134 D HN 0.174 nan 8.370 nan 0.000 0.488 135 D N -0.843 119.658 120.400 0.168 0.000 2.349 135 D HA 0.055 4.701 4.640 0.010 0.000 0.224 135 D C -0.112 176.009 176.300 -0.298 0.000 1.029 135 D CA 0.232 54.197 54.000 -0.058 0.000 0.879 135 D CB 0.099 40.753 40.800 -0.245 0.000 0.906 135 D HN 0.133 nan 8.370 nan 0.000 0.528 136 F N -0.785 119.280 119.950 0.192 0.000 2.603 136 F HA 0.371 4.903 4.527 0.008 0.000 0.317 136 F C 0.503 176.570 175.800 0.445 0.000 1.066 136 F CA -0.856 57.325 58.000 0.302 0.000 0.941 136 F CB 1.833 41.060 39.000 0.379 0.000 1.291 136 F HN -0.505 nan 8.300 nan 0.000 0.472 137 T N 1.165 116.049 114.554 0.549 0.000 2.823 137 T HA 0.258 4.614 4.350 0.010 0.000 0.279 137 T C -0.663 174.062 174.700 0.040 0.000 0.998 137 T CA -0.852 61.428 62.100 0.300 0.000 0.994 137 T CB 1.295 70.236 68.868 0.122 0.000 0.960 137 T HN 0.396 nan 8.240 nan 0.000 0.448 138 K N 3.174 123.212 120.400 -0.603 0.000 2.310 138 K HA 0.286 4.612 4.320 0.010 0.000 0.290 138 K C 0.722 177.058 176.600 -0.439 0.000 1.077 138 K CA -0.254 55.402 56.287 -1.052 0.000 0.922 138 K CB 0.312 31.935 32.500 -1.460 0.000 1.057 138 K HN 0.327 nan 8.250 nan 0.000 0.479 139 V N 2.234 121.993 119.914 -0.258 0.000 2.535 139 V HA -0.040 4.086 4.120 0.010 0.000 0.246 139 V C 0.672 176.695 176.094 -0.119 0.000 1.045 139 V CA 0.974 63.203 62.300 -0.119 0.000 1.058 139 V CB 0.616 32.427 31.823 -0.019 0.000 0.689 139 V HN 0.744 nan 8.190 nan 0.000 0.461 140 S N -1.358 114.260 115.700 -0.136 0.000 2.549 140 S HA 0.661 5.137 4.470 0.010 0.000 0.280 140 S C -0.895 173.643 174.600 -0.103 0.000 1.109 140 S CA -0.339 57.815 58.200 -0.078 0.000 0.905 140 S CB 1.907 65.102 63.200 -0.008 0.000 1.081 140 S HN 0.247 nan 8.310 nan 0.000 0.477 141 S N 2.312 117.969 115.700 -0.072 0.000 2.572 141 S HA 0.680 5.156 4.470 0.010 0.000 0.274 141 S C -1.338 173.245 174.600 -0.028 0.000 1.150 141 S CA -0.686 57.478 58.200 -0.061 0.000 0.944 141 S CB 1.159 64.298 63.200 -0.101 0.000 1.071 141 S HN 0.789 nan 8.310 nan 0.000 0.479 142 R N 2.564 123.065 120.500 0.002 0.000 2.574 142 R HA 0.596 4.942 4.340 0.010 0.000 0.288 142 R C -1.376 174.900 176.300 -0.039 0.000 1.004 142 R CA -0.345 55.763 56.100 0.014 0.000 0.895 142 R CB 1.792 32.142 30.300 0.084 0.000 1.191 142 R HN 0.614 nan 8.270 nan 0.000 0.444 143 T N 3.364 117.863 114.554 -0.092 0.000 2.794 143 T HA 0.406 4.762 4.350 0.010 0.000 0.280 143 T C -0.778 173.787 174.700 -0.225 0.000 0.987 143 T CA -0.518 61.469 62.100 -0.188 0.000 0.993 143 T CB 1.563 70.335 68.868 -0.160 0.000 0.939 143 T HN 0.247 nan 8.240 nan 0.000 0.449 144 V N 3.424 123.081 119.914 -0.428 0.000 2.409 144 V HA 0.406 4.532 4.120 0.010 0.000 0.291 144 V C 0.072 175.906 176.094 -0.434 0.000 1.020 144 V CA -0.906 61.122 62.300 -0.453 0.000 0.848 144 V CB 1.600 33.103 31.823 -0.534 0.000 0.990 144 V HN 0.838 nan 8.190 nan 0.000 0.430 145 E N 2.864 122.939 120.200 -0.207 0.000 2.231 145 E HA 0.376 4.732 4.350 0.010 0.000 0.277 145 E C -0.969 175.589 176.600 -0.071 0.000 0.999 145 E CA -0.474 55.846 56.400 -0.132 0.000 0.827 145 E CB 1.771 31.424 29.700 -0.078 0.000 1.101 145 E HN 0.704 nan 8.360 nan 0.000 0.393 146 D N 0.613 120.997 120.400 -0.027 0.000 2.340 146 D HA 0.092 4.738 4.640 0.010 0.000 0.240 146 D C 0.734 177.042 176.300 0.015 0.000 1.001 146 D CA -0.282 53.732 54.000 0.023 0.000 0.888 146 D CB 1.774 42.612 40.800 0.063 0.000 1.310 146 D HN 0.508 nan 8.370 nan 0.000 0.474 147 T N -0.093 114.474 114.554 0.023 0.000 3.035 147 T HA -0.106 4.249 4.350 0.010 0.000 0.268 147 T C 0.864 175.579 174.700 0.025 0.000 1.109 147 T CA 0.175 62.286 62.100 0.020 0.000 1.119 147 T CB -0.067 68.815 68.868 0.024 0.000 0.900 147 T HN 0.231 nan 8.240 nan 0.000 0.503 148 N N 2.897 121.619 118.700 0.038 0.000 2.414 148 N HA 0.213 4.958 4.740 0.010 0.000 0.256 148 N C -1.701 173.830 175.510 0.034 0.000 1.029 148 N CA -2.736 50.341 53.050 0.045 0.000 0.948 148 N CB 1.814 40.347 38.487 0.078 0.000 1.102 148 N HN 0.020 nan 8.380 nan 0.000 0.496 149 P HA -0.043 nan 4.420 nan 0.000 0.230 149 P C 0.683 177.981 177.300 -0.003 0.000 1.158 149 P CA 0.462 63.561 63.100 -0.003 0.000 0.769 149 P CB 0.258 31.947 31.700 -0.019 0.000 0.807 150 A N 0.261 123.086 122.820 0.008 0.000 2.019 150 A HA -0.075 4.251 4.320 0.010 0.000 0.219 150 A C 2.213 179.864 177.584 0.113 0.000 1.164 150 A CA 1.065 53.110 52.037 0.013 0.000 0.644 150 A CB -1.232 17.718 19.000 -0.084 0.000 0.805 150 A HN 0.199 nan 8.150 nan 0.000 0.449 151 L N -0.952 120.324 121.223 0.089 0.000 2.477 151 L HA 0.047 4.393 4.340 0.010 0.000 0.220 151 L C 0.532 177.449 176.870 0.078 0.000 1.106 151 L CA -0.082 54.779 54.840 0.036 0.000 0.851 151 L CB -0.353 41.723 42.059 0.029 0.000 0.994 151 L HN 0.082 nan 8.230 nan 0.000 0.462 152 T N 1.986 116.562 114.554 0.037 0.000 2.866 152 T HA 0.028 4.384 4.350 0.010 0.000 0.293 152 T C -0.185 174.463 174.700 -0.088 0.000 1.005 152 T CA 0.327 62.403 62.100 -0.040 0.000 1.162 152 T CB -0.247 68.573 68.868 -0.080 0.000 0.968 152 T HN 0.298 nan 8.240 nan 0.000 0.530 153 H N 0.229 119.135 119.070 -0.273 0.000 2.928 153 H HA 0.601 5.162 4.556 0.009 0.000 0.371 153 H C -1.190 173.874 175.328 -0.441 0.000 1.186 153 H CA -1.104 54.705 56.048 -0.399 0.000 1.134 153 H CB 1.229 30.665 29.762 -0.543 0.000 1.824 153 H HN 0.385 nan 8.280 nan 0.000 0.554 154 T N 2.260 116.585 114.554 -0.382 0.000 2.841 154 T HA 0.296 4.652 4.350 0.010 0.000 0.285 154 T C -1.006 173.471 174.700 -0.370 0.000 0.991 154 T CA -0.554 61.344 62.100 -0.337 0.000 0.966 154 T CB 0.318 69.076 68.868 -0.184 0.000 0.962 154 T HN 0.340 nan 8.240 nan 0.000 0.438 155 Y N 2.297 122.483 120.300 -0.190 0.000 2.404 155 Y HA 0.410 4.966 4.550 0.010 0.000 0.344 155 Y C 1.006 176.842 175.900 -0.107 0.000 0.995 155 Y CA -0.814 57.141 58.100 -0.243 0.000 1.201 155 Y CB 0.478 38.674 38.460 -0.440 0.000 1.151 155 Y HN 0.541 nan 8.280 nan 0.000 0.517 156 E N 2.095 122.362 120.200 0.113 0.000 2.227 156 E HA 0.657 5.013 4.350 0.010 0.000 0.268 156 E C -1.322 175.399 176.600 0.203 0.000 0.907 156 E CA -1.101 55.365 56.400 0.110 0.000 0.786 156 E CB 2.564 32.403 29.700 0.231 0.000 1.191 156 E HN 0.256 nan 8.360 nan 0.000 0.411 157 V N 2.399 122.364 119.914 0.085 0.000 2.409 157 V HA 0.358 4.484 4.120 0.010 0.000 0.291 157 V C -1.196 174.992 176.094 0.155 0.000 1.020 157 V CA -0.817 61.590 62.300 0.177 0.000 0.848 157 V CB 0.360 32.262 31.823 0.131 0.000 0.990 157 V HN 0.603 nan 8.190 nan 0.000 0.430 158 W N 2.827 124.225 121.300 0.163 0.000 2.736 158 W HA 0.752 5.418 4.660 0.010 0.000 0.335 158 W C -0.067 176.624 176.519 0.286 0.000 1.059 158 W CA -0.475 57.006 57.345 0.227 0.000 1.226 158 W CB 1.598 31.211 29.460 0.256 0.000 1.416 158 W HN 0.403 nan 8.180 nan 0.000 0.505 159 Q N 1.635 121.760 119.800 0.541 0.000 2.375 159 Q HA 0.288 4.634 4.340 0.010 0.000 0.271 159 Q C -0.601 175.593 176.000 0.323 0.000 1.074 159 Q CA -1.288 54.750 55.803 0.392 0.000 0.808 159 Q CB 2.739 31.600 28.738 0.205 0.000 1.327 159 Q HN 0.293 nan 8.270 nan 0.000 0.441 160 K N 2.586 123.026 120.400 0.066 0.000 2.436 160 K HA 0.050 4.375 4.320 0.010 0.000 0.282 160 K C -0.584 175.888 176.600 -0.214 0.000 1.044 160 K CA 0.188 56.188 56.287 -0.477 0.000 1.028 160 K CB 0.466 32.675 32.500 -0.484 0.000 0.919 160 K HN 0.375 nan 8.250 nan 0.000 0.474 161 K N 2.103 122.378 120.400 -0.207 0.000 2.440 161 K HA -0.021 4.305 4.320 0.010 0.000 0.270 161 K C 0.452 177.001 176.600 -0.085 0.000 0.980 161 K CA -0.152 56.083 56.287 -0.087 0.000 0.953 161 K CB 0.441 32.908 32.500 -0.055 0.000 0.925 161 K HN 0.691 nan 8.250 nan 0.000 0.497 162 A N 0.000 122.792 122.820 -0.046 0.000 2.254 162 A HA 0.000 4.326 4.320 0.010 0.000 0.244 162 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 162 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486