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 1awi_1_B DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.801 174.900 -0.166 0.000 0.946 2 G CA 0.000 44.972 45.100 -0.213 0.000 0.502 3 W N 3.552 124.857 121.300 0.008 0.000 2.421 3 W HA -0.330 nan 4.660 nan 0.000 0.270 3 W C 0.824 177.422 176.519 0.131 0.000 1.233 3 W CA 1.479 58.839 57.345 0.024 0.000 1.226 3 W CB 0.202 29.668 29.460 0.010 0.000 1.121 3 W HN 0.396 8.528 8.180 -0.080 0.000 0.579 4 N N -1.029 117.840 118.700 0.281 0.000 2.381 4 N HA -0.288 nan 4.740 nan 0.000 0.182 4 N C 0.911 176.534 175.510 0.189 0.000 1.025 4 N CA 2.773 55.950 53.050 0.211 0.000 0.888 4 N CB -0.928 37.640 38.487 0.136 0.000 0.965 4 N HN -0.090 8.395 8.380 0.218 0.025 0.438 5 A N -0.261 122.673 122.820 0.190 0.000 2.014 5 A HA -0.147 nan 4.320 nan 0.000 0.218 5 A C 1.852 179.508 177.584 0.120 0.000 1.163 5 A CA 2.534 54.639 52.037 0.113 0.000 0.652 5 A CB -0.603 18.428 19.000 0.052 0.000 0.808 5 A HN -0.401 7.826 8.150 0.195 0.040 0.449 6 Y N -1.628 118.724 120.300 0.088 0.000 2.337 6 Y HA -0.269 nan 4.550 nan 0.000 0.293 6 Y C 2.025 177.982 175.900 0.095 0.000 1.123 6 Y CA 3.270 61.435 58.100 0.108 0.000 1.201 6 Y CB -0.163 38.441 38.460 0.241 0.000 1.011 6 Y HN -0.568 7.933 8.280 0.606 0.143 0.545 7 I N -0.104 120.627 120.570 0.269 0.000 2.202 7 I HA -0.538 nan 4.170 nan 0.000 0.242 7 I C 1.993 178.170 176.117 0.101 0.000 1.091 7 I CA 2.677 64.080 61.300 0.171 0.000 1.368 7 I CB -1.458 36.636 38.000 0.157 0.000 1.058 7 I HN -0.826 7.469 8.210 0.321 0.108 0.410 8 D N -0.789 119.658 120.400 0.079 0.000 2.104 8 D HA -0.355 nan 4.640 nan 0.000 0.194 8 D C 2.439 178.743 176.300 0.008 0.000 0.994 8 D CA 3.420 57.441 54.000 0.034 0.000 0.830 8 D CB -0.675 40.138 40.800 0.022 0.000 0.959 8 D HN -0.181 8.251 8.370 0.102 0.000 0.452 9 N N -0.054 118.637 118.700 -0.015 0.000 2.069 9 N HA -0.267 nan 4.740 nan 0.000 0.191 9 N C 2.897 178.392 175.510 -0.025 0.000 1.031 9 N CA 2.899 55.914 53.050 -0.057 0.000 0.852 9 N CB 0.344 38.742 38.487 -0.149 0.000 1.018 9 N HN -0.458 7.918 8.380 -0.007 0.000 0.423 10 L N 0.235 121.466 121.223 0.013 0.000 2.131 10 L HA -0.289 nan 4.340 nan 0.000 0.210 10 L C 2.391 179.277 176.870 0.026 0.000 1.092 10 L CA 2.670 57.530 54.840 0.033 0.000 0.759 10 L CB 0.145 42.252 42.059 0.079 0.000 0.903 10 L HN 0.282 8.426 8.230 0.036 0.107 0.435 11 M N -3.113 116.502 119.600 0.024 0.000 2.541 11 M HA -0.053 nan 4.480 nan 0.000 0.252 11 M C 1.908 178.208 176.300 -0.000 0.000 1.125 11 M CA 0.001 55.308 55.300 0.011 0.000 1.091 11 M CB -1.584 31.024 32.600 0.014 0.000 1.420 11 M HN -0.081 8.104 8.290 0.030 0.123 0.486 12 A N 1.153 123.970 122.820 -0.003 0.000 1.873 12 A HA -0.317 nan 4.320 nan 0.000 0.218 12 A C 1.156 178.735 177.584 -0.008 0.000 1.193 12 A CA 3.276 55.307 52.037 -0.009 0.000 0.629 12 A CB -0.925 18.065 19.000 -0.017 0.000 0.826 12 A HN -0.348 7.643 8.150 -0.003 0.157 0.447 13 D N -2.700 117.697 120.400 -0.006 0.000 2.378 13 D HA -0.120 nan 4.640 nan 0.000 0.222 13 D C 1.492 177.791 176.300 -0.002 0.000 0.980 13 D CA -0.329 53.669 54.000 -0.003 0.000 0.907 13 D CB -0.430 40.370 40.800 -0.000 0.000 0.899 13 D HN -0.149 8.217 8.370 -0.006 0.000 0.527 14 G N -1.300 107.496 108.800 -0.005 0.000 2.179 14 G HA2 -0.410 nan 3.960 nan 0.000 0.260 14 G HA3 -0.410 nan 3.960 nan 0.000 0.260 14 G C 0.992 175.887 174.900 -0.009 0.000 0.977 14 G CA 0.388 45.483 45.100 -0.008 0.000 0.641 14 G HN -0.351 7.874 8.290 -0.007 0.061 0.533 15 T N -3.551 110.999 114.554 -0.006 0.000 2.951 15 T HA -0.101 nan 4.350 nan 0.000 0.268 15 T C 0.070 174.759 174.700 -0.017 0.000 1.073 15 T CA 1.781 63.877 62.100 -0.005 0.000 1.134 15 T CB 0.581 69.445 68.868 -0.007 0.000 0.884 15 T HN -0.175 8.296 8.240 -0.004 -0.233 0.479 16 C N 1.564 120.851 119.300 -0.023 0.000 2.366 16 C HA 0.502 nan 4.460 nan 0.000 0.345 16 C C -0.327 174.616 174.990 -0.078 0.000 1.209 16 C CA -0.789 58.205 59.018 -0.039 0.000 2.050 16 C CB 1.617 29.354 27.740 -0.005 0.000 2.359 16 C HN -0.290 7.906 8.230 -0.015 0.025 0.527 17 Q N 0.439 120.153 119.800 -0.144 0.000 2.280 17 Q HA 0.053 nan 4.340 nan 0.000 0.228 17 Q C -0.456 175.417 176.000 -0.212 0.000 0.857 17 Q CA -0.086 55.599 55.803 -0.196 0.000 0.939 17 Q CB 2.066 30.615 28.738 -0.316 0.000 1.114 17 Q HN 0.889 9.065 8.270 -0.158 0.000 0.514 18 D N -0.056 120.223 120.400 -0.202 0.000 2.655 18 D HA 0.154 nan 4.640 nan 0.000 0.229 18 D C -2.560 173.748 176.300 0.014 0.000 1.229 18 D CA -0.203 53.658 54.000 -0.233 0.000 0.807 18 D CB 3.763 44.169 40.800 -0.656 0.000 1.514 18 D HN -0.729 7.549 8.370 -0.153 0.000 0.444 19 A N 0.670 123.605 122.820 0.192 0.000 2.605 19 A HA 0.883 nan 4.320 nan 0.000 0.294 19 A C -2.970 174.808 177.584 0.323 0.000 1.062 19 A CA -0.336 51.893 52.037 0.320 0.000 0.682 19 A CB 3.591 22.691 19.000 0.166 0.000 1.278 19 A HN 0.207 8.434 8.150 0.129 0.000 0.410 20 A N -1.073 121.864 122.820 0.194 0.000 2.608 20 A HA 0.853 nan 4.320 nan 0.000 0.292 20 A C -2.624 174.926 177.584 -0.057 0.000 1.066 20 A CA -0.192 51.887 52.037 0.070 0.000 0.676 20 A CB 3.372 22.402 19.000 0.050 0.000 1.277 20 A HN 0.329 8.558 8.150 0.131 0.000 0.413 21 I N 0.442 120.948 120.570 -0.107 0.000 2.439 21 I HA 0.570 nan 4.170 nan 0.000 0.283 21 I C -1.738 174.109 176.117 -0.449 0.000 1.023 21 I CA -1.274 59.861 61.300 -0.276 0.000 1.100 21 I CB 1.536 39.371 38.000 -0.276 0.000 1.238 21 I HN 0.442 8.621 8.210 -0.053 0.000 0.445 22 V N 6.965 126.551 119.914 -0.547 0.000 2.513 22 V HA 0.665 nan 4.120 nan 0.000 0.299 22 V C -0.958 174.562 176.094 -0.957 0.000 1.035 22 V CA -2.217 59.713 62.300 -0.617 0.000 0.889 22 V CB 2.464 34.088 31.823 -0.332 0.000 0.988 22 V HN 1.024 8.938 8.190 -0.460 0.000 0.440 23 G N 4.305 112.370 108.800 -1.224 0.000 2.319 23 G HA2 0.546 nan 3.960 nan 0.000 0.308 23 G HA3 0.546 nan 3.960 nan 0.000 0.308 23 G C -0.954 173.735 174.900 -0.352 0.000 1.117 23 G CA -0.766 43.701 45.100 -1.055 0.000 0.903 23 G HN 0.552 8.224 8.290 -1.030 0.000 0.436 24 Y N 1.766 121.891 120.300 -0.292 0.000 2.507 24 Y HA 0.255 nan 4.550 nan 0.000 0.263 24 Y C -0.062 175.793 175.900 -0.075 0.000 1.093 24 Y CA -1.581 56.424 58.100 -0.157 0.000 1.285 24 Y CB 0.795 39.164 38.460 -0.152 0.000 1.115 24 Y HN -0.268 7.681 8.280 -0.552 0.000 0.533 25 K N 1.403 121.501 120.400 -0.504 0.000 2.276 25 K HA -0.143 nan 4.320 nan 0.000 0.259 25 K C -0.381 176.171 176.600 -0.080 0.000 1.001 25 K CA 0.074 56.196 56.287 -0.274 0.000 0.927 25 K CB 0.133 32.429 32.500 -0.340 0.000 0.969 25 K HN -0.519 7.227 8.250 -0.840 0.000 0.490 26 D N -1.100 119.280 120.400 -0.034 0.000 4.435 26 D HA -0.378 nan 4.640 nan 0.000 0.235 26 D C -0.226 176.083 176.300 0.014 0.000 0.580 26 D CA 2.513 56.511 54.000 -0.003 0.000 1.063 26 D CB -0.479 40.319 40.800 -0.003 0.000 0.562 26 D HN 0.285 8.634 8.370 -0.035 0.000 0.392 27 S N 3.161 118.876 115.700 0.025 0.000 2.594 27 S HA 0.473 nan 4.470 nan 0.000 0.322 27 S C -2.288 172.341 174.600 0.049 0.000 1.085 27 S CA -2.531 55.690 58.200 0.035 0.000 1.116 27 S CB 0.878 64.099 63.200 0.036 0.000 0.979 27 S HN -0.061 8.266 8.310 0.029 0.000 0.465 28 P HA 0.123 nan 4.420 nan 0.000 0.268 28 P C -1.809 175.511 177.300 0.034 0.000 1.204 28 P CA -0.095 63.019 63.100 0.023 0.000 0.768 28 P CB 0.398 32.111 31.700 0.021 0.000 0.842 29 S N 1.168 116.885 115.700 0.029 0.000 2.565 29 S HA 0.195 nan 4.470 nan 0.000 0.269 29 S C -1.783 172.836 174.600 0.032 0.000 1.153 29 S CA -0.848 57.393 58.200 0.069 0.000 0.835 29 S CB 2.535 65.824 63.200 0.148 0.000 1.122 29 S HN 0.272 8.567 8.310 -0.026 0.000 0.462 30 V N 1.036 120.985 119.914 0.058 0.000 2.427 30 V HA 0.119 nan 4.120 nan 0.000 0.268 30 V C 0.439 176.653 176.094 0.201 0.000 1.046 30 V CA 1.271 63.594 62.300 0.039 0.000 0.970 30 V CB -1.189 30.663 31.823 0.048 0.000 1.001 30 V HN 0.646 8.877 8.190 0.068 0.000 0.476 31 W N 7.834 129.051 121.300 -0.140 0.000 2.494 31 W HA 0.026 nan 4.660 nan 0.000 0.286 31 W C -0.365 176.125 176.519 -0.049 0.000 1.218 31 W CA -0.648 56.596 57.345 -0.169 0.000 1.313 31 W CB 0.246 29.406 29.460 -0.500 0.000 1.105 31 W HN 0.541 8.705 8.180 -0.028 0.000 0.561 32 A N -6.316 116.618 122.820 0.191 0.000 2.577 32 A HA 0.216 nan 4.320 nan 0.000 0.297 32 A C -2.952 174.707 177.584 0.124 0.000 1.060 32 A CA 0.098 52.240 52.037 0.175 0.000 0.697 32 A CB 2.396 21.549 19.000 0.255 0.000 1.281 32 A HN -0.666 7.553 8.150 0.115 0.000 0.402 33 A N 0.912 123.804 122.820 0.120 0.000 2.515 33 A HA 0.678 nan 4.320 nan 0.000 0.299 33 A C -1.815 175.827 177.584 0.097 0.000 1.179 33 A CA -0.660 51.448 52.037 0.119 0.000 0.656 33 A CB 2.323 21.394 19.000 0.119 0.000 1.306 33 A HN -0.127 8.095 8.150 0.119 0.000 0.459 34 V N 0.827 120.789 119.914 0.080 0.000 2.368 34 V HA 0.280 nan 4.120 nan 0.000 0.266 34 V C -1.924 174.182 176.094 0.019 0.000 1.045 34 V CA -2.709 59.613 62.300 0.037 0.000 0.899 34 V CB 0.339 32.163 31.823 0.002 0.000 1.006 34 V HN 0.291 8.541 8.190 0.100 0.000 0.470 35 P HA -0.006 nan 4.420 nan 0.000 0.266 35 P C 0.198 177.495 177.300 -0.005 0.000 1.195 35 P CA 1.263 64.372 63.100 0.015 0.000 0.768 35 P CB 0.288 32.000 31.700 0.018 0.000 0.838 36 G N 0.548 109.344 108.800 -0.007 0.000 2.179 36 G HA2 -0.277 nan 3.960 nan 0.000 0.260 36 G HA3 -0.277 nan 3.960 nan 0.000 0.260 36 G C -0.762 174.114 174.900 -0.041 0.000 0.977 36 G CA 0.143 45.231 45.100 -0.020 0.000 0.641 36 G HN 0.399 8.690 8.290 0.001 0.000 0.533 37 K N -0.933 119.436 120.400 -0.051 0.000 2.401 37 K HA 0.683 nan 4.320 nan 0.000 0.255 37 K C 0.246 176.792 176.600 -0.091 0.000 1.062 37 K CA -2.252 53.975 56.287 -0.100 0.000 0.999 37 K CB 1.853 34.264 32.500 -0.149 0.000 1.415 37 K HN -0.732 7.436 8.250 -0.033 0.063 0.576 38 T N 1.565 116.020 114.554 -0.166 0.000 2.818 38 T HA 0.337 nan 4.350 nan 0.000 0.246 38 T C 2.169 176.893 174.700 0.039 0.000 1.036 38 T CA 3.153 65.188 62.100 -0.108 0.000 1.160 38 T CB 0.127 68.877 68.868 -0.196 0.000 0.869 38 T HN -0.232 7.996 8.240 -0.274 -0.152 0.419 39 F N 0.709 120.644 119.950 -0.025 0.000 2.184 39 F HA -0.242 nan 4.527 nan 0.000 0.301 39 F C 2.212 178.000 175.800 -0.020 0.000 1.076 39 F CA 1.060 59.044 58.000 -0.026 0.000 1.295 39 F CB -1.533 37.449 39.000 -0.029 0.000 1.026 39 F HN 0.082 8.469 8.300 -0.405 -0.331 0.494 40 V N -0.867 119.147 119.914 0.167 0.000 2.688 40 V HA -0.389 nan 4.120 nan 0.000 0.256 40 V C 0.013 176.151 176.094 0.074 0.000 1.084 40 V CA 2.236 64.595 62.300 0.099 0.000 1.103 40 V CB -0.649 31.213 31.823 0.064 0.000 0.688 40 V HN 0.254 8.487 8.190 0.125 0.032 0.480 41 N N -3.962 114.782 118.700 0.074 0.000 2.276 41 N HA 0.057 nan 4.740 nan 0.000 0.212 41 N C -0.136 175.404 175.510 0.051 0.000 1.127 41 N CA -0.269 52.813 53.050 0.052 0.000 0.834 41 N CB 0.435 38.945 38.487 0.039 0.000 1.014 41 N HN -0.199 8.073 8.380 0.089 0.162 0.491 42 I N 1.407 122.012 120.570 0.058 0.000 2.648 42 I HA -0.277 nan 4.170 nan 0.000 0.284 42 I C -0.349 175.775 176.117 0.012 0.000 1.153 42 I CA 0.954 62.271 61.300 0.029 0.000 1.426 42 I CB 0.198 38.195 38.000 -0.005 0.000 1.381 42 I HN -0.601 7.494 8.210 0.075 0.161 0.571 43 T N 4.344 118.902 114.554 0.007 0.000 2.934 43 T HA 0.562 nan 4.350 nan 0.000 0.283 43 T C -0.932 173.769 174.700 0.001 0.000 1.005 43 T CA -3.115 58.989 62.100 0.008 0.000 1.041 43 T CB 0.498 69.372 68.868 0.010 0.000 1.042 43 T HN -0.104 8.413 8.240 0.006 -0.273 0.505 44 P HA -0.098 nan 4.420 nan 0.000 0.220 44 P C 0.944 178.249 177.300 0.008 0.000 1.148 44 P CA 2.380 65.485 63.100 0.009 0.000 0.803 44 P CB -0.150 31.559 31.700 0.016 0.000 0.782 45 A N -2.578 120.247 122.820 0.009 0.000 1.873 45 A HA -0.167 nan 4.320 nan 0.000 0.215 45 A C 2.327 179.915 177.584 0.007 0.000 1.186 45 A CA 2.938 54.981 52.037 0.010 0.000 0.616 45 A CB -0.652 18.354 19.000 0.011 0.000 0.823 45 A HN 0.251 8.383 8.150 0.009 0.024 0.442 46 E N -1.369 118.830 120.200 -0.001 0.000 2.077 46 E HA -0.343 nan 4.350 nan 0.000 0.193 46 E C 2.437 179.023 176.600 -0.024 0.000 0.989 46 E CA 2.982 59.374 56.400 -0.014 0.000 0.800 46 E CB -0.030 29.657 29.700 -0.021 0.000 0.746 46 E HN -0.606 7.674 8.360 -0.001 0.079 0.452 47 V N -0.847 119.052 119.914 -0.026 0.000 2.515 47 V HA -0.311 nan 4.120 nan 0.000 0.250 47 V C 2.128 178.211 176.094 -0.019 0.000 1.058 47 V CA 4.201 66.479 62.300 -0.037 0.000 1.064 47 V CB -0.952 30.855 31.823 -0.026 0.000 0.675 47 V HN 0.212 8.318 8.190 -0.019 0.073 0.461 48 G N -1.078 107.724 108.800 0.003 0.000 2.408 48 G HA2 -0.297 nan 3.960 nan 0.000 0.217 48 G HA3 -0.297 nan 3.960 nan 0.000 0.217 48 G C 1.101 176.012 174.900 0.018 0.000 1.150 48 G CA 2.153 47.260 45.100 0.012 0.000 0.776 48 G HN -0.093 8.098 8.290 0.004 0.101 0.542 49 V N 2.871 122.807 119.914 0.036 0.000 2.358 49 V HA -0.388 nan 4.120 nan 0.000 0.246 49 V C 2.083 178.277 176.094 0.167 0.000 1.047 49 V CA 3.340 65.698 62.300 0.097 0.000 1.035 49 V CB -0.605 31.279 31.823 0.101 0.000 0.658 49 V HN -0.390 7.707 8.190 0.022 0.106 0.452 50 L N -2.916 118.359 121.223 0.087 0.000 2.131 50 L HA -0.305 nan 4.340 nan 0.000 0.210 50 L C 1.713 178.599 176.870 0.026 0.000 1.092 50 L CA 3.058 57.953 54.840 0.092 0.000 0.759 50 L CB -0.046 41.978 42.059 -0.057 0.000 0.903 50 L HN -0.345 7.898 8.230 0.022 0.000 0.435 51 V N -9.535 110.343 119.914 -0.061 0.000 3.578 51 V HA 0.262 nan 4.120 nan 0.000 0.290 51 V C 0.683 176.734 176.094 -0.073 0.000 1.376 51 V CA -1.082 61.140 62.300 -0.130 0.000 1.083 51 V CB -0.949 30.709 31.823 -0.275 0.000 0.911 51 V HN -0.655 7.507 8.190 -0.046 0.000 0.433 52 G N 1.003 109.777 108.800 -0.044 0.000 2.594 52 G HA2 -0.044 nan 3.960 nan 0.000 0.243 52 G HA3 -0.044 nan 3.960 nan 0.000 0.243 52 G C -1.102 173.747 174.900 -0.085 0.000 1.229 52 G CA -0.420 44.650 45.100 -0.050 0.000 0.843 52 G HN -0.495 7.784 8.290 -0.017 0.000 0.578 53 K N 0.040 120.397 120.400 -0.071 0.000 2.296 53 K HA -0.112 nan 4.320 nan 0.000 0.200 53 K C -0.355 176.177 176.600 -0.114 0.000 1.048 53 K CA 1.052 57.291 56.287 -0.079 0.000 0.966 53 K CB 0.136 32.607 32.500 -0.048 0.000 0.754 53 K HN 0.079 8.298 8.250 -0.051 0.000 0.466 54 D N -1.965 118.362 120.400 -0.121 0.000 2.365 54 D HA 0.043 nan 4.640 nan 0.000 0.237 54 D C 0.252 176.391 176.300 -0.269 0.000 1.190 54 D CA -0.227 53.688 54.000 -0.141 0.000 0.867 54 D CB -0.151 40.596 40.800 -0.089 0.000 1.050 54 D HN -0.218 8.057 8.370 -0.099 0.036 0.491 55 R N 4.592 124.887 120.500 -0.342 0.000 2.449 55 R HA 0.284 nan 4.340 nan 0.000 0.262 55 R C 0.652 176.696 176.300 -0.426 0.000 1.006 55 R CA -1.970 53.727 56.100 -0.672 0.000 1.104 55 R CB -1.177 28.779 30.300 -0.573 0.000 1.206 55 R HN 0.139 8.271 8.270 -0.231 0.000 0.538 56 S N 1.162 116.745 115.700 -0.194 0.000 2.353 56 S HA -0.251 nan 4.470 nan 0.000 0.222 56 S C 1.410 176.022 174.600 0.019 0.000 1.035 56 S CA 3.016 61.191 58.200 -0.041 0.000 1.025 56 S CB -0.492 62.697 63.200 -0.018 0.000 0.902 56 S HN -0.515 7.766 8.310 -0.187 -0.084 0.440 57 S N 2.026 117.747 115.700 0.036 0.000 2.399 57 S HA -0.231 nan 4.470 nan 0.000 0.231 57 S C 1.717 176.435 174.600 0.196 0.000 1.022 57 S CA 3.066 61.340 58.200 0.123 0.000 0.983 57 S CB -0.115 63.167 63.200 0.137 0.000 0.803 57 S HN 0.258 8.565 8.310 -0.004 0.000 0.480 58 F N 0.367 120.205 119.950 -0.187 0.000 2.087 58 F HA -0.316 nan 4.527 nan 0.000 0.299 58 F C 2.397 177.994 175.800 -0.338 0.000 1.100 58 F CA 2.537 60.332 58.000 -0.342 0.000 1.226 58 F CB -1.064 37.565 39.000 -0.618 0.000 0.983 58 F HN -0.638 7.854 8.300 0.356 0.021 0.479 59 Y N -5.021 115.405 120.300 0.209 0.000 2.529 59 Y HA -0.104 nan 4.550 nan 0.000 0.290 59 Y C 1.014 176.956 175.900 0.069 0.000 1.177 59 Y CA 1.654 59.818 58.100 0.105 0.000 1.305 59 Y CB -1.229 37.270 38.460 0.066 0.000 1.047 59 Y HN -0.496 7.746 8.280 -0.062 0.001 0.522 60 V N 1.057 121.065 119.914 0.157 0.000 2.374 60 V HA -0.113 nan 4.120 nan 0.000 0.241 60 V C 0.539 176.679 176.094 0.077 0.000 1.034 60 V CA 1.903 64.266 62.300 0.105 0.000 1.037 60 V CB 0.810 32.681 31.823 0.080 0.000 0.682 60 V HN -0.012 8.021 8.190 0.136 0.239 0.463 61 N N -4.340 114.396 118.700 0.060 0.000 2.471 61 N HA 0.006 nan 4.740 nan 0.000 0.253 61 N C -0.074 175.438 175.510 0.003 0.000 1.451 61 N CA 0.112 53.182 53.050 0.033 0.000 1.068 61 N CB 0.698 39.201 38.487 0.026 0.000 1.396 61 N HN -0.101 8.317 8.380 0.064 0.000 0.524 62 G N 0.837 109.626 108.800 -0.018 0.000 2.553 62 G HA2 -0.367 nan 3.960 nan 0.000 0.242 62 G HA3 -0.367 nan 3.960 nan 0.000 0.242 62 G C -2.027 172.790 174.900 -0.138 0.000 1.277 62 G CA 0.456 45.497 45.100 -0.098 0.000 0.910 62 G HN -0.204 8.090 8.290 0.007 0.000 0.576 63 L N -7.796 113.319 121.223 -0.181 0.000 2.720 63 L HA 0.530 nan 4.340 nan 0.000 0.261 63 L C -1.954 174.845 176.870 -0.118 0.000 1.046 63 L CA -1.015 53.719 54.840 -0.177 0.000 0.886 63 L CB 2.047 43.889 42.059 -0.362 0.000 1.493 63 L HN -0.156 7.976 8.230 -0.163 0.000 0.407 64 T N -4.705 109.801 114.554 -0.080 0.000 2.912 64 T HA 0.722 nan 4.350 nan 0.000 0.288 64 T C -1.151 173.531 174.700 -0.030 0.000 1.030 64 T CA -1.787 60.291 62.100 -0.038 0.000 1.020 64 T CB 1.734 70.594 68.868 -0.013 0.000 1.056 64 T HN -0.119 8.076 8.240 -0.075 0.000 0.480 65 L N 2.731 123.965 121.223 0.018 0.000 2.372 65 L HA 0.217 nan 4.340 nan 0.000 0.273 65 L C 0.454 177.390 176.870 0.109 0.000 0.989 65 L CA -1.369 53.507 54.840 0.061 0.000 0.841 65 L CB 1.298 43.439 42.059 0.137 0.000 1.225 65 L HN 0.801 8.936 8.230 0.034 0.116 0.414 66 G N 5.811 114.659 108.800 0.080 0.000 2.283 66 G HA2 -0.407 nan 3.960 nan 0.000 0.280 66 G HA3 -0.407 nan 3.960 nan 0.000 0.280 66 G C -0.023 174.905 174.900 0.047 0.000 1.029 66 G CA 1.106 46.250 45.100 0.074 0.000 0.840 66 G HN 0.865 9.449 8.290 0.051 -0.264 0.505 67 G N -3.152 105.668 108.800 0.033 0.000 2.284 67 G HA2 -0.456 nan 3.960 nan 0.000 0.230 67 G HA3 -0.456 nan 3.960 nan 0.000 0.230 67 G C -0.445 174.468 174.900 0.022 0.000 1.021 67 G CA -0.319 44.794 45.100 0.022 0.000 0.619 67 G HN -0.160 8.365 8.290 0.029 -0.218 0.510 68 Q N 3.844 123.664 119.800 0.034 0.000 2.281 68 Q HA -0.097 nan 4.340 nan 0.000 0.267 68 Q C -0.596 175.419 176.000 0.026 0.000 1.053 68 Q CA -0.928 54.897 55.803 0.036 0.000 0.905 68 Q CB 0.302 29.071 28.738 0.051 0.000 1.195 68 Q HN -0.311 7.815 8.270 0.046 0.172 0.398 69 K N 3.728 124.136 120.400 0.013 0.000 2.270 69 K HA 0.538 nan 4.320 nan 0.000 0.276 69 K C -1.005 175.591 176.600 -0.006 0.000 1.023 69 K CA -0.345 55.939 56.287 -0.005 0.000 0.955 69 K CB 0.795 33.290 32.500 -0.008 0.000 0.975 69 K HN 0.059 8.317 8.250 0.015 0.000 0.471 70 C N 2.430 121.711 119.300 -0.033 0.000 2.994 70 C HA 0.831 nan 4.460 nan 0.000 0.304 70 C C -1.141 173.810 174.990 -0.065 0.000 1.273 70 C CA -1.570 57.427 59.018 -0.035 0.000 1.537 70 C CB 3.681 31.399 27.740 -0.036 0.000 2.001 70 C HN 0.965 9.162 8.230 -0.056 0.000 0.471 71 S N 0.860 116.532 115.700 -0.047 0.000 2.489 71 S HA 0.324 nan 4.470 nan 0.000 0.291 71 S C -1.637 172.928 174.600 -0.058 0.000 1.151 71 S CA -0.828 57.347 58.200 -0.043 0.000 1.082 71 S CB 1.402 64.596 63.200 -0.011 0.000 1.019 71 S HN 0.688 8.981 8.310 -0.028 0.000 0.492 72 V N 5.143 125.013 119.914 -0.073 0.000 2.389 72 V HA 0.052 nan 4.120 nan 0.000 0.264 72 V C -0.344 175.775 176.094 0.040 0.000 1.049 72 V CA 0.756 63.012 62.300 -0.073 0.000 0.932 72 V CB -0.339 31.378 31.823 -0.176 0.000 1.011 72 V HN 0.541 8.693 8.190 -0.064 0.000 0.475 73 I N 9.151 129.744 120.570 0.039 0.000 2.480 73 I HA -0.033 nan 4.170 nan 0.000 0.251 73 I C -0.004 176.174 176.117 0.102 0.000 1.124 73 I CA 1.487 62.828 61.300 0.067 0.000 1.444 73 I CB 1.071 39.095 38.000 0.040 0.000 1.098 73 I HN 0.668 8.884 8.210 0.010 0.000 0.428 74 R N -1.696 118.859 120.500 0.092 0.000 2.536 74 R HA 0.271 nan 4.340 nan 0.000 0.269 74 R C -2.741 173.625 176.300 0.110 0.000 1.113 74 R CA -0.612 55.557 56.100 0.116 0.000 0.948 74 R CB 3.267 33.606 30.300 0.065 0.000 1.237 74 R HN -0.500 7.805 8.270 0.058 0.000 0.441 75 D N 5.289 125.791 120.400 0.170 0.000 2.453 75 D HA 0.339 nan 4.640 nan 0.000 0.238 75 D C -0.813 175.557 176.300 0.117 0.000 1.088 75 D CA -0.832 53.264 54.000 0.160 0.000 0.854 75 D CB 0.901 41.845 40.800 0.238 0.000 1.076 75 D HN 0.196 8.709 8.370 0.238 0.000 0.533 76 S N 5.585 121.328 115.700 0.072 0.000 2.937 76 S HA 0.251 nan 4.470 nan 0.000 0.252 76 S C 1.132 175.762 174.600 0.051 0.000 1.022 76 S CA -0.955 57.272 58.200 0.044 0.000 1.079 76 S CB 1.399 64.602 63.200 0.004 0.000 1.035 76 S HN 0.737 9.085 8.310 0.062 0.000 0.594 77 L N 4.010 125.273 121.223 0.067 0.000 2.013 77 L HA -0.292 nan 4.340 nan 0.000 0.212 77 L C 0.191 177.104 176.870 0.072 0.000 1.073 77 L CA 4.014 58.898 54.840 0.073 0.000 0.753 77 L CB 0.018 42.111 42.059 0.057 0.000 0.890 77 L HN -0.620 7.787 8.230 0.080 -0.129 0.432 78 L N -6.389 114.858 121.223 0.041 0.000 2.558 78 L HA -0.014 nan 4.340 nan 0.000 0.225 78 L C 0.154 177.056 176.870 0.053 0.000 1.128 78 L CA -0.560 54.296 54.840 0.026 0.000 0.868 78 L CB -0.292 41.761 42.059 -0.011 0.000 1.006 78 L HN -0.201 8.050 8.230 0.036 0.000 0.454 79 Q N 0.358 120.196 119.800 0.064 0.000 2.307 79 Q HA -0.041 nan 4.340 nan 0.000 0.259 79 Q C -0.736 175.326 176.000 0.104 0.000 0.998 79 Q CA -1.154 54.686 55.803 0.062 0.000 0.923 79 Q CB 0.721 29.482 28.738 0.038 0.000 1.196 79 Q HN -0.644 7.472 8.270 0.062 0.191 0.416 80 D N 4.928 125.391 120.400 0.104 0.000 2.506 80 D HA -0.320 nan 4.640 nan 0.000 0.234 80 D C 0.603 176.993 176.300 0.150 0.000 1.143 80 D CA 0.753 54.841 54.000 0.146 0.000 0.871 80 D CB 0.130 40.989 40.800 0.099 0.000 1.190 80 D HN 0.020 8.435 8.370 0.076 0.000 0.459 81 G N 2.257 111.206 108.800 0.248 0.000 2.245 81 G HA2 -0.408 nan 3.960 nan 0.000 0.264 81 G HA3 -0.408 nan 3.960 nan 0.000 0.264 81 G C -0.368 174.538 174.900 0.009 0.000 0.985 81 G CA 0.822 46.036 45.100 0.189 0.000 0.625 81 G HN 0.222 8.724 8.290 0.354 0.000 0.536 82 E N -0.449 119.705 120.200 -0.077 0.000 2.378 82 E HA 0.125 nan 4.350 nan 0.000 0.200 82 E C -0.106 176.084 176.600 -0.683 0.000 0.882 82 E CA -0.295 55.897 56.400 -0.348 0.000 1.061 82 E CB 2.161 31.775 29.700 -0.143 0.000 1.049 82 E HN -0.632 7.668 8.360 0.083 0.110 0.494 83 F N -2.613 117.370 119.950 0.055 0.000 2.978 83 F HA -0.411 nan 4.527 nan 0.000 0.248 83 F C -1.902 173.925 175.800 0.044 0.000 0.994 83 F CA 0.794 58.820 58.000 0.044 0.000 0.849 83 F CB -2.946 36.085 39.000 0.052 0.000 0.737 83 F HN 0.007 8.370 8.300 0.105 0.000 0.800 84 S N -3.509 112.191 115.700 0.001 0.000 2.569 84 S HA 0.797 nan 4.470 nan 0.000 0.280 84 S C -2.034 172.576 174.600 0.017 0.000 1.111 84 S CA -1.747 56.459 58.200 0.012 0.000 0.887 84 S CB 3.468 66.627 63.200 -0.068 0.000 1.095 84 S HN -0.788 7.416 8.310 -0.044 0.079 0.476 85 M N 1.342 120.954 119.600 0.020 0.000 2.224 85 M HA 0.385 nan 4.480 nan 0.000 0.281 85 M C -2.794 173.506 176.300 -0.000 0.000 1.025 85 M CA -0.132 55.178 55.300 0.016 0.000 0.954 85 M CB 3.855 36.463 32.600 0.013 0.000 1.639 85 M HN 0.743 9.046 8.290 0.022 0.000 0.461 86 D N 7.134 127.538 120.400 0.007 0.000 2.198 86 D HA 0.754 nan 4.640 nan 0.000 0.245 86 D C -1.367 174.932 176.300 -0.001 0.000 1.079 86 D CA -0.146 53.859 54.000 0.009 0.000 0.854 86 D CB 1.811 42.621 40.800 0.017 0.000 1.148 86 D HN 0.283 8.664 8.370 0.018 0.000 0.456 87 L N 2.389 123.613 121.223 0.001 0.000 2.183 87 L HA 0.819 nan 4.340 nan 0.000 0.253 87 L C -0.980 175.902 176.870 0.021 0.000 1.048 87 L CA -1.171 53.663 54.840 -0.010 0.000 0.890 87 L CB 3.705 45.744 42.059 -0.032 0.000 1.476 87 L HN 0.834 9.074 8.230 0.016 0.000 0.455 88 R N -1.867 118.643 120.500 0.017 0.000 2.522 88 R HA 0.442 nan 4.340 nan 0.000 0.273 88 R C -1.618 174.696 176.300 0.023 0.000 1.133 88 R CA -1.322 54.795 56.100 0.028 0.000 0.969 88 R CB 4.086 34.391 30.300 0.008 0.000 1.235 88 R HN 0.052 8.321 8.270 -0.003 0.000 0.433 89 T N 2.567 117.151 114.554 0.051 0.000 2.900 89 T HA 0.257 nan 4.350 nan 0.000 0.307 89 T C 0.061 174.756 174.700 -0.008 0.000 1.065 89 T CA -0.266 61.863 62.100 0.048 0.000 1.105 89 T CB 0.107 69.053 68.868 0.131 0.000 0.979 89 T HN 0.345 8.634 8.240 0.081 0.000 0.544 90 K N 2.550 122.947 120.400 -0.006 0.000 2.159 90 K HA 0.343 nan 4.320 nan 0.000 0.266 90 K C -0.660 175.924 176.600 -0.026 0.000 0.975 90 K CA -0.843 55.430 56.287 -0.022 0.000 0.865 90 K CB 1.814 34.306 32.500 -0.014 0.000 1.087 90 K HN 0.226 8.482 8.250 0.010 0.000 0.446 91 S N 1.412 117.086 115.700 -0.044 0.000 2.634 91 S HA 0.194 nan 4.470 nan 0.000 0.296 91 S C -0.882 173.699 174.600 -0.031 0.000 1.104 91 S CA -0.905 57.269 58.200 -0.044 0.000 0.920 91 S CB 2.303 65.452 63.200 -0.084 0.000 1.111 91 S HN 0.156 8.436 8.310 -0.050 0.000 0.493 92 T N 2.839 117.379 114.554 -0.023 0.000 2.829 92 T HA 0.280 nan 4.350 nan 0.000 0.280 92 T C 0.142 174.831 174.700 -0.019 0.000 0.999 92 T CA 0.111 62.201 62.100 -0.017 0.000 0.983 92 T CB 1.105 69.969 68.868 -0.008 0.000 0.968 92 T HN 0.251 8.479 8.240 -0.020 0.000 0.446 93 G N 4.399 113.188 108.800 -0.018 0.000 2.693 93 G HA2 -0.258 nan 3.960 nan 0.000 0.226 93 G HA3 -0.258 nan 3.960 nan 0.000 0.226 93 G C -0.507 174.377 174.900 -0.027 0.000 1.354 93 G CA -0.473 44.616 45.100 -0.018 0.000 0.873 93 G HN 0.106 8.386 8.290 -0.017 0.000 0.562 94 G N -0.033 108.752 108.800 -0.026 0.000 3.424 94 G HA2 0.065 nan 3.960 nan 0.000 0.263 94 G HA3 0.065 nan 3.960 nan 0.000 0.263 94 G C -1.106 173.768 174.900 -0.044 0.000 1.310 94 G CA -0.233 44.846 45.100 -0.034 0.000 1.089 94 G HN 0.180 8.458 8.290 -0.019 0.000 0.534 95 A N 2.179 124.970 122.820 -0.048 0.000 2.407 95 A HA 0.215 nan 4.320 nan 0.000 0.248 95 A C -1.895 175.613 177.584 -0.127 0.000 1.082 95 A CA -2.253 49.750 52.037 -0.057 0.000 0.785 95 A CB -0.444 18.535 19.000 -0.034 0.000 1.020 95 A HN -0.497 7.516 8.150 -0.042 0.112 0.489 96 P HA 0.140 nan 4.420 nan 0.000 0.274 96 P C -1.170 175.717 177.300 -0.689 0.000 1.246 96 P CA -0.344 62.525 63.100 -0.385 0.000 0.795 96 P CB 0.563 32.038 31.700 -0.375 0.000 1.006 97 T N -5.089 109.043 114.554 -0.702 0.000 2.885 97 T HA 0.509 nan 4.350 nan 0.000 0.285 97 T C -1.053 173.192 174.700 -0.759 0.000 1.019 97 T CA -1.474 60.247 62.100 -0.632 0.000 1.010 97 T CB 2.048 70.758 68.868 -0.264 0.000 1.022 97 T HN -0.285 7.644 8.240 -0.519 0.000 0.466 98 F N 0.623 120.570 119.950 -0.005 0.000 2.546 98 F HA 0.281 nan 4.527 nan 0.000 0.320 98 F C -0.811 174.995 175.800 0.009 0.000 1.076 98 F CA -1.881 56.118 58.000 -0.002 0.000 0.928 98 F CB 2.813 41.803 39.000 -0.017 0.000 1.189 98 F HN 0.633 8.839 8.300 -0.156 0.000 0.465 99 N N 1.213 120.035 118.700 0.203 0.000 2.520 99 N HA 0.198 nan 4.740 nan 0.000 0.273 99 N C -1.871 173.721 175.510 0.136 0.000 1.155 99 N CA 0.919 54.044 53.050 0.125 0.000 0.967 99 N CB 0.643 39.183 38.487 0.088 0.000 1.092 99 N HN 0.455 8.971 8.380 0.226 0.000 0.457 100 V N 3.234 123.217 119.914 0.116 0.000 2.656 100 V HA 0.665 nan 4.120 nan 0.000 0.307 100 V C -1.265 174.876 176.094 0.079 0.000 1.051 100 V CA -0.961 61.422 62.300 0.140 0.000 0.893 100 V CB 3.501 35.434 31.823 0.182 0.000 0.999 100 V HN -0.260 7.983 8.190 0.088 0.000 0.426 101 T N 7.586 122.182 114.554 0.071 0.000 2.876 101 T HA 0.734 nan 4.350 nan 0.000 0.289 101 T C -1.998 172.699 174.700 -0.005 0.000 1.014 101 T CA -0.896 61.224 62.100 0.032 0.000 0.986 101 T CB 2.545 71.441 68.868 0.045 0.000 1.021 101 T HN 0.167 8.470 8.240 0.104 0.000 0.458 102 V N 4.663 124.563 119.914 -0.023 0.000 2.525 102 V HA 0.744 nan 4.120 nan 0.000 0.299 102 V C -1.471 174.630 176.094 0.011 0.000 1.034 102 V CA -1.055 61.209 62.300 -0.059 0.000 0.863 102 V CB 2.402 34.155 31.823 -0.117 0.000 0.999 102 V HN 0.535 8.720 8.190 -0.009 0.000 0.423 103 T N 3.401 117.985 114.554 0.049 0.000 2.908 103 T HA 0.883 nan 4.350 nan 0.000 0.290 103 T C -2.231 172.534 174.700 0.110 0.000 1.034 103 T CA -2.655 59.553 62.100 0.180 0.000 1.010 103 T CB 2.626 71.674 68.868 0.299 0.000 1.068 103 T HN 0.482 8.728 8.240 0.010 0.000 0.481 104 K N 0.681 121.178 120.400 0.161 0.000 2.318 104 K HA 0.909 nan 4.320 nan 0.000 0.249 104 K C -1.075 175.459 176.600 -0.110 0.000 0.942 104 K CA -2.135 54.150 56.287 -0.003 0.000 0.808 104 K CB 3.332 35.788 32.500 -0.073 0.000 1.189 104 K HN 0.035 8.520 8.250 0.392 0.000 0.428 105 T N 1.960 116.485 114.554 -0.049 0.000 2.644 105 T HA 0.371 nan 4.350 nan 0.000 0.253 105 T C -0.209 174.508 174.700 0.028 0.000 0.910 105 T CA -1.624 60.407 62.100 -0.115 0.000 1.066 105 T CB 1.663 70.489 68.868 -0.070 0.000 1.484 105 T HN 0.829 9.111 8.240 0.071 0.000 0.560 106 D N -0.799 119.599 120.400 -0.003 0.000 2.123 106 D HA -0.053 nan 4.640 nan 0.000 0.200 106 D C 0.251 176.507 176.300 -0.073 0.000 0.976 106 D CA 3.613 57.613 54.000 0.000 0.000 0.831 106 D CB 0.280 41.054 40.800 -0.043 0.000 0.974 106 D HN 0.222 8.485 8.370 -0.023 0.093 0.469 107 K N -4.495 115.835 120.400 -0.117 0.000 2.440 107 K HA 0.213 nan 4.320 nan 0.000 0.207 107 K C -0.631 175.684 176.600 -0.474 0.000 1.112 107 K CA -0.415 55.678 56.287 -0.323 0.000 1.036 107 K CB 2.370 34.856 32.500 -0.022 0.000 0.935 107 K HN -0.413 7.710 8.250 -0.017 0.117 0.564 108 T N 1.301 115.730 114.554 -0.208 0.000 2.916 108 T HA 0.669 nan 4.350 nan 0.000 0.292 108 T C -2.190 172.492 174.700 -0.029 0.000 1.055 108 T CA -0.327 61.581 62.100 -0.319 0.000 1.009 108 T CB 3.216 71.831 68.868 -0.422 0.000 1.118 108 T HN -0.391 7.830 8.240 -0.033 0.000 0.497 109 L N 1.705 122.825 121.223 -0.173 0.000 2.356 109 L HA 0.805 nan 4.340 nan 0.000 0.277 109 L C -1.668 175.080 176.870 -0.204 0.000 0.996 109 L CA -1.008 53.738 54.840 -0.157 0.000 0.822 109 L CB 3.123 45.068 42.059 -0.189 0.000 1.256 109 L HN 0.720 8.634 8.230 -0.362 0.099 0.413 110 V N 4.371 124.207 119.914 -0.130 0.000 2.417 110 V HA 0.634 nan 4.120 nan 0.000 0.291 110 V C -1.374 174.641 176.094 -0.130 0.000 1.024 110 V CA -1.137 61.103 62.300 -0.100 0.000 0.861 110 V CB 0.897 32.721 31.823 0.001 0.000 0.985 110 V HN 0.914 9.054 8.190 -0.084 0.000 0.436 111 L N 7.204 128.305 121.223 -0.202 0.000 2.346 111 L HA 0.900 nan 4.340 nan 0.000 0.276 111 L C -1.623 175.238 176.870 -0.015 0.000 1.006 111 L CA -0.764 53.865 54.840 -0.351 0.000 0.817 111 L CB 2.980 44.392 42.059 -1.079 0.000 1.272 111 L HN 0.435 8.564 8.230 -0.169 0.000 0.421 112 L N 1.326 122.646 121.223 0.162 0.000 2.464 112 L HA 0.616 nan 4.340 nan 0.000 0.266 112 L C -2.330 174.743 176.870 0.337 0.000 0.965 112 L CA -0.818 54.203 54.840 0.303 0.000 0.833 112 L CB 4.105 46.249 42.059 0.141 0.000 1.296 112 L HN 0.214 8.480 8.230 0.060 0.000 0.405 113 M N 3.660 123.397 119.600 0.228 0.000 2.181 113 M HA 0.550 nan 4.480 nan 0.000 0.323 113 M C -1.251 175.031 176.300 -0.031 0.000 1.004 113 M CA -1.705 53.628 55.300 0.055 0.000 0.941 113 M CB 3.860 36.329 32.600 -0.218 0.000 1.579 113 M HN 0.288 8.685 8.290 0.178 0.000 0.427 114 G N 5.263 114.078 108.800 0.026 0.000 2.599 114 G HA2 0.251 nan 3.960 nan 0.000 0.264 114 G HA3 0.251 nan 3.960 nan 0.000 0.264 114 G C -1.362 173.517 174.900 -0.036 0.000 1.200 114 G CA -0.932 44.176 45.100 0.013 0.000 0.896 114 G HN 0.638 8.978 8.290 0.084 0.000 0.536 115 K N -0.737 119.652 120.400 -0.017 0.000 2.127 115 K HA 0.038 nan 4.320 nan 0.000 0.240 115 K C -0.383 176.360 176.600 0.239 0.000 1.024 115 K CA -0.940 55.333 56.287 -0.024 0.000 0.918 115 K CB 1.449 33.937 32.500 -0.022 0.000 1.108 115 K HN 0.040 8.291 8.250 0.000 0.000 0.485 116 E N -0.434 119.994 120.200 0.380 0.000 2.414 116 E HA -0.335 nan 4.350 nan 0.000 0.263 116 E C 0.693 177.393 176.600 0.167 0.000 1.000 116 E CA 1.733 58.341 56.400 0.347 0.000 0.914 116 E CB -0.082 29.795 29.700 0.295 0.000 0.948 116 E HN 0.021 8.569 8.360 0.314 0.000 0.444 117 G N 3.761 112.634 108.800 0.122 0.000 2.225 117 G HA2 -0.469 nan 3.960 nan 0.000 0.254 117 G HA3 -0.469 nan 3.960 nan 0.000 0.254 117 G C -0.994 173.974 174.900 0.114 0.000 0.988 117 G CA 0.068 45.224 45.100 0.094 0.000 0.625 117 G HN 0.590 8.946 8.290 0.110 0.000 0.527 118 V N 2.909 122.895 119.914 0.119 0.000 2.488 118 V HA -0.022 nan 4.120 nan 0.000 0.277 118 V C 0.002 176.168 176.094 0.120 0.000 1.046 118 V CA 0.096 62.461 62.300 0.109 0.000 0.986 118 V CB -0.097 31.756 31.823 0.050 0.000 0.989 118 V HN -0.661 7.534 8.190 0.128 0.072 0.475 119 H N 4.230 123.325 119.070 0.041 0.000 2.764 119 H HA 0.065 nan 4.556 nan 0.000 0.341 119 H C 1.334 176.686 175.328 0.040 0.000 1.072 119 H CA -0.904 55.166 56.048 0.035 0.000 1.444 119 H CB 1.398 31.174 29.762 0.024 0.000 1.458 119 H HN 0.146 8.658 8.280 0.387 0.000 0.572 120 G N 2.640 111.489 108.800 0.081 0.000 2.475 120 G HA2 -0.391 nan 3.960 nan 0.000 0.220 120 G HA3 -0.391 nan 3.960 nan 0.000 0.220 120 G C 0.740 175.633 174.900 -0.011 0.000 1.125 120 G CA 1.856 46.973 45.100 0.029 0.000 0.755 120 G HN 0.575 8.943 8.290 0.130 0.000 0.565 121 G N 0.352 109.171 108.800 0.032 0.000 2.432 121 G HA2 -0.262 nan 3.960 nan 0.000 0.219 121 G HA3 -0.262 nan 3.960 nan 0.000 0.219 121 G C 0.988 175.824 174.900 -0.106 0.000 1.135 121 G CA 1.121 46.241 45.100 0.034 0.000 0.767 121 G HN -0.013 8.342 8.290 0.141 0.020 0.550 122 L N 1.612 122.571 121.223 -0.439 0.000 2.072 122 L HA -0.183 nan 4.340 nan 0.000 0.205 122 L C 1.586 178.360 176.870 -0.160 0.000 1.079 122 L CA 2.453 57.056 54.840 -0.395 0.000 0.752 122 L CB 0.128 41.765 42.059 -0.704 0.000 0.906 122 L HN -0.417 7.250 8.230 -0.717 0.133 0.436 123 I N -1.220 119.273 120.570 -0.128 0.000 2.315 123 I HA -0.504 nan 4.170 nan 0.000 0.248 123 I C 2.005 178.130 176.117 0.014 0.000 1.117 123 I CA 2.664 63.947 61.300 -0.029 0.000 1.404 123 I CB -1.480 36.521 38.000 0.002 0.000 1.071 123 I HN -0.462 7.566 8.210 -0.178 0.075 0.419 124 N N 0.031 118.735 118.700 0.007 0.000 2.188 124 N HA -0.367 nan 4.740 nan 0.000 0.184 124 N C 1.837 177.397 175.510 0.084 0.000 1.018 124 N CA 3.838 56.909 53.050 0.036 0.000 0.858 124 N CB 0.168 38.657 38.487 0.003 0.000 0.989 124 N HN 0.078 8.446 8.380 -0.021 0.000 0.426 125 K N 0.464 120.904 120.400 0.067 0.000 2.025 125 K HA -0.313 nan 4.320 nan 0.000 0.207 125 K C 2.239 178.938 176.600 0.166 0.000 1.049 125 K CA 3.529 59.898 56.287 0.137 0.000 0.933 125 K CB -0.004 32.547 32.500 0.084 0.000 0.714 125 K HN -0.497 7.764 8.250 0.019 0.000 0.438 126 K N -0.844 119.611 120.400 0.091 0.000 2.032 126 K HA -0.362 nan 4.320 nan 0.000 0.209 126 K C 2.472 179.131 176.600 0.099 0.000 1.048 126 K CA 3.198 59.530 56.287 0.075 0.000 0.927 126 K CB -0.206 32.320 32.500 0.044 0.000 0.712 126 K HN -0.592 7.689 8.250 0.053 0.000 0.441 127 C N -0.124 119.245 119.300 0.116 0.000 2.462 127 C HA -0.246 nan 4.460 nan 0.000 0.278 127 C C 1.813 176.912 174.990 0.182 0.000 1.253 127 C CA 4.155 63.251 59.018 0.131 0.000 1.713 127 C CB -1.849 25.960 27.740 0.115 0.000 2.049 127 C HN -0.428 7.864 8.230 0.103 0.000 0.477 128 Y N 0.235 120.598 120.300 0.104 0.000 2.207 128 Y HA -0.535 nan 4.550 nan 0.000 0.287 128 Y C 1.685 177.697 175.900 0.186 0.000 1.156 128 Y CA 3.636 61.826 58.100 0.151 0.000 1.182 128 Y CB -0.250 38.239 38.460 0.049 0.000 0.979 128 Y HN 0.247 8.707 8.280 0.300 0.000 0.521 129 E N -1.383 118.781 120.200 -0.060 0.000 2.150 129 E HA -0.441 nan 4.350 nan 0.000 0.193 129 E C 2.263 178.838 176.600 -0.042 0.000 0.985 129 E CA 2.546 58.861 56.400 -0.141 0.000 0.814 129 E CB -0.304 29.409 29.700 0.022 0.000 0.752 129 E HN 0.015 8.467 8.360 0.166 0.008 0.466 130 M N -0.011 119.613 119.600 0.040 0.000 2.200 130 M HA -0.232 nan 4.480 nan 0.000 0.265 130 M C 1.432 177.826 176.300 0.158 0.000 1.066 130 M CA 1.816 57.184 55.300 0.113 0.000 1.127 130 M CB -0.572 32.111 32.600 0.138 0.000 1.379 130 M HN -0.404 7.831 8.290 0.060 0.090 0.420 131 A N -1.132 121.752 122.820 0.107 0.000 1.969 131 A HA -0.221 nan 4.320 nan 0.000 0.218 131 A C 2.227 179.814 177.584 0.004 0.000 1.169 131 A CA 3.199 55.289 52.037 0.088 0.000 0.635 131 A CB -0.998 18.131 19.000 0.215 0.000 0.810 131 A HN 0.434 8.566 8.150 0.100 0.078 0.445 132 S N -1.439 114.233 115.700 -0.046 0.000 2.387 132 S HA -0.233 nan 4.470 nan 0.000 0.226 132 S C 2.196 176.810 174.600 0.023 0.000 1.026 132 S CA 3.860 62.022 58.200 -0.063 0.000 0.972 132 S CB -0.409 62.655 63.200 -0.227 0.000 0.814 132 S HN -0.122 8.109 8.310 -0.131 0.000 0.477 133 H N 4.056 123.121 119.070 -0.008 0.000 2.321 133 H HA -0.251 nan 4.556 nan 0.000 0.300 133 H C 1.823 177.215 175.328 0.106 0.000 1.087 133 H CA 3.705 59.783 56.048 0.051 0.000 1.319 133 H CB 0.366 30.169 29.762 0.069 0.000 1.379 133 H HN -0.722 7.649 8.280 0.152 0.000 0.501 134 L N -1.669 119.653 121.223 0.164 0.000 1.994 134 L HA -0.284 nan 4.340 nan 0.000 0.208 134 L C 2.449 179.376 176.870 0.095 0.000 1.071 134 L CA 2.685 57.621 54.840 0.160 0.000 0.745 134 L CB -0.681 41.513 42.059 0.225 0.000 0.892 134 L HN -0.334 8.057 8.230 0.269 0.000 0.431 135 R N -2.166 118.344 120.500 0.017 0.000 2.193 135 R HA -0.290 nan 4.340 nan 0.000 0.229 135 R C 2.802 179.094 176.300 -0.014 0.000 1.110 135 R CA 2.877 58.962 56.100 -0.025 0.000 0.988 135 R CB -0.823 29.395 30.300 -0.138 0.000 0.871 135 R HN -0.171 8.094 8.270 -0.007 0.000 0.458 136 R N 0.091 120.574 120.500 -0.027 0.000 2.115 136 R HA -0.128 nan 4.340 nan 0.000 0.226 136 R C 1.076 177.362 176.300 -0.024 0.000 1.100 136 R CA 2.349 58.430 56.100 -0.031 0.000 0.980 136 R CB -0.103 30.166 30.300 -0.053 0.000 0.875 136 R HN -0.302 7.820 8.270 -0.038 0.125 0.445 137 S N -2.084 113.609 115.700 -0.011 0.000 2.634 137 S HA 0.102 nan 4.470 nan 0.000 0.221 137 S C -1.220 173.479 174.600 0.165 0.000 0.952 137 S CA 0.158 58.402 58.200 0.074 0.000 0.930 137 S CB 0.080 63.331 63.200 0.084 0.000 0.780 137 S HN -0.490 7.658 8.310 -0.029 0.145 0.498 138 Q N -5.134 114.708 119.800 0.071 0.000 2.487 138 Q HA -0.422 nan 4.340 nan 0.000 0.279 138 Q C -0.960 174.988 176.000 -0.087 0.000 1.228 138 Q CA 1.258 57.051 55.803 -0.017 0.000 0.873 138 Q CB -2.812 25.884 28.738 -0.070 0.000 1.260 138 Q HN -0.419 7.671 8.270 0.042 0.206 0.471 139 Y N 0.000 120.317 120.300 0.029 0.000 2.660 139 Y HA 0.000 nan 4.550 nan 0.000 0.201 139 Y CA 0.000 58.146 58.100 0.076 0.000 1.940 139 Y CB 0.000 38.578 38.460 0.196 0.000 1.050 139 Y HN 0.000 8.409 8.280 0.215 0.000 0.758