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 5gss_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.102 177.300 -0.331 0.000 1.155 2 P CA 0.000 62.914 63.100 -0.310 0.000 0.800 2 P CB 0.000 31.601 31.700 -0.166 0.000 0.726 3 Y N -0.297 119.977 120.300 -0.044 0.000 2.420 3 Y HA 0.685 5.239 4.550 0.005 0.000 0.334 3 Y C 0.248 176.041 175.900 -0.178 0.000 1.094 3 Y CA -0.155 57.829 58.100 -0.193 0.000 1.126 3 Y CB 2.180 40.641 38.460 0.001 0.000 1.217 3 Y HN 0.140 nan 8.280 nan 0.000 0.462 4 T N 2.224 116.615 114.554 -0.273 0.000 3.071 4 T HA 0.441 4.794 4.350 0.005 0.000 0.311 4 T C -1.365 173.207 174.700 -0.213 0.000 1.042 4 T CA -0.727 61.297 62.100 -0.127 0.000 1.028 4 T CB 1.157 69.954 68.868 -0.120 0.000 1.068 4 T HN 0.550 nan 8.240 nan 0.000 0.451 5 V N 2.596 122.563 119.914 0.089 0.000 2.384 5 V HA 0.819 4.942 4.120 0.005 0.000 0.287 5 V C -0.774 175.401 176.094 0.135 0.000 1.020 5 V CA -0.542 61.860 62.300 0.171 0.000 0.850 5 V CB 1.269 33.240 31.823 0.248 0.000 0.987 5 V HN 0.656 nan 8.190 nan 0.000 0.436 6 V N 8.010 127.976 119.914 0.088 0.000 2.350 6 V HA 0.609 4.731 4.120 0.005 0.000 0.276 6 V C -0.485 175.660 176.094 0.086 0.000 1.028 6 V CA -0.248 62.089 62.300 0.062 0.000 0.860 6 V CB 0.610 32.450 31.823 0.028 0.000 0.990 6 V HN 0.957 nan 8.190 nan 0.000 0.453 7 Y N 4.417 124.619 120.300 -0.163 0.000 2.689 7 Y HA 0.636 5.188 4.550 0.004 0.000 0.333 7 Y C -0.791 174.912 175.900 -0.328 0.000 1.208 7 Y CA -2.047 55.873 58.100 -0.299 0.000 1.055 7 Y CB 1.564 39.971 38.460 -0.088 0.000 1.304 7 Y HN 0.472 nan 8.280 nan 0.000 0.455 8 F N 3.878 123.416 119.950 -0.686 0.000 2.403 8 F HA 0.368 4.898 4.527 0.005 0.000 0.320 8 F C -1.637 173.970 175.800 -0.322 0.000 1.176 8 F CA -2.053 55.640 58.000 -0.511 0.000 1.206 8 F CB 0.083 38.688 39.000 -0.658 0.000 1.235 8 F HN 0.188 nan 8.300 nan 0.000 0.565 9 P HA 0.103 nan 4.420 nan 0.000 0.231 9 P C -0.914 176.407 177.300 0.035 0.000 1.756 9 P CA 0.366 63.494 63.100 0.048 0.000 0.990 9 P CB -0.261 31.464 31.700 0.042 0.000 1.973 10 V N -1.040 118.910 119.914 0.061 0.000 3.159 10 V HA 0.469 4.592 4.120 0.005 0.000 0.308 10 V C 1.256 177.492 176.094 0.235 0.000 1.190 10 V CA -1.179 61.176 62.300 0.090 0.000 1.037 10 V CB 2.416 34.273 31.823 0.056 0.000 1.060 10 V HN -0.038 nan 8.190 nan 0.000 0.437 11 R N 1.415 122.012 120.500 0.161 0.000 2.052 11 R HA 0.278 4.621 4.340 0.005 0.000 0.226 11 R C 1.793 178.265 176.300 0.288 0.000 1.145 11 R CA 1.265 57.469 56.100 0.173 0.000 0.952 11 R CB -0.825 29.483 30.300 0.015 0.000 0.847 11 R HN 1.380 nan 8.270 nan 0.000 0.431 12 G N 1.549 110.513 108.800 0.273 0.000 2.672 12 G HA2 -0.415 3.548 3.960 0.005 0.000 0.356 12 G HA3 -0.415 3.548 3.960 0.005 0.000 0.356 12 G C 0.603 175.622 174.900 0.198 0.000 1.312 12 G CA 1.036 46.326 45.100 0.316 0.000 0.980 12 G HN 0.399 nan 8.290 nan 0.000 0.540 13 R N -0.753 119.847 120.500 0.166 0.000 2.323 13 R HA 0.160 4.503 4.340 0.005 0.000 0.198 13 R C 1.904 178.047 176.300 -0.262 0.000 0.988 13 R CA 0.769 56.842 56.100 -0.045 0.000 1.041 13 R CB -0.364 29.929 30.300 -0.012 0.000 0.926 13 R HN 0.389 nan 8.270 nan 0.000 0.476 14 C N -0.999 118.091 119.300 -0.350 0.000 3.065 14 C HA 0.294 4.756 4.460 0.005 0.000 0.285 14 C C 2.483 177.413 174.990 -0.100 0.000 1.257 14 C CA -0.186 58.629 59.018 -0.339 0.000 1.691 14 C CB 0.067 27.519 27.740 -0.481 0.000 2.089 14 C HN 0.538 nan 8.230 nan 0.000 0.630 15 A N 1.476 124.315 122.820 0.031 0.000 1.873 15 A HA -0.091 4.232 4.320 0.005 0.000 0.218 15 A C 2.357 179.998 177.584 0.095 0.000 1.193 15 A CA 2.396 54.534 52.037 0.168 0.000 0.629 15 A CB -0.960 18.167 19.000 0.213 0.000 0.826 15 A HN 0.563 nan 8.150 nan 0.000 0.447 16 A N 0.143 122.971 122.820 0.013 0.000 1.858 16 A HA -0.011 4.312 4.320 0.005 0.000 0.216 16 A C 2.162 179.638 177.584 -0.179 0.000 1.190 16 A CA 1.871 53.896 52.037 -0.019 0.000 0.617 16 A CB -0.914 18.089 19.000 0.006 0.000 0.827 16 A HN 1.130 nan 8.150 nan 0.000 0.443 17 L N -1.616 119.447 121.223 -0.266 0.000 2.131 17 L HA -0.054 4.289 4.340 0.005 0.000 0.210 17 L C 2.172 178.675 176.870 -0.611 0.000 1.092 17 L CA 2.122 56.691 54.840 -0.453 0.000 0.759 17 L CB -0.739 41.017 42.059 -0.504 0.000 0.903 17 L HN 0.203 nan 8.230 nan 0.000 0.435 18 R N -0.285 119.918 120.500 -0.494 0.000 2.075 18 R HA 0.035 4.378 4.340 0.005 0.000 0.232 18 R C 2.318 178.108 176.300 -0.849 0.000 1.126 18 R CA 1.881 57.580 56.100 -0.669 0.000 0.963 18 R CB -0.476 29.786 30.300 -0.064 0.000 0.858 18 R HN 0.414 nan 8.270 nan 0.000 0.435 19 M N 0.560 119.853 119.600 -0.512 0.000 2.108 19 M HA -0.190 4.293 4.480 0.005 0.000 0.261 19 M C 2.403 178.274 176.300 -0.715 0.000 1.066 19 M CA 1.536 56.553 55.300 -0.472 0.000 1.107 19 M CB -0.398 32.174 32.600 -0.046 0.000 1.356 19 M HN 0.242 nan 8.290 nan 0.000 0.406 20 L N 0.767 121.394 121.223 -0.993 0.000 1.970 20 L HA -0.244 4.099 4.340 0.005 0.000 0.212 20 L C 2.308 178.674 176.870 -0.840 0.000 1.071 20 L CA 1.516 55.499 54.840 -1.428 0.000 0.751 20 L CB -0.283 41.127 42.059 -1.082 0.000 0.889 20 L HN 0.255 nan 8.230 nan 0.000 0.432 21 L N -0.144 120.604 121.223 -0.792 0.000 2.013 21 L HA -0.256 4.087 4.340 0.005 0.000 0.212 21 L C 2.867 179.547 176.870 -0.318 0.000 1.073 21 L CA 1.429 55.883 54.840 -0.643 0.000 0.753 21 L CB -0.912 40.448 42.059 -1.164 0.000 0.890 21 L HN 0.421 nan 8.230 nan 0.000 0.432 22 A N -0.203 122.384 122.820 -0.389 0.000 1.858 22 A HA -0.298 4.025 4.320 0.005 0.000 0.216 22 A C 1.991 179.524 177.584 -0.084 0.000 1.190 22 A CA 2.187 54.163 52.037 -0.101 0.000 0.617 22 A CB -0.756 17.971 19.000 -0.455 0.000 0.827 22 A HN 0.438 nan 8.150 nan 0.000 0.443 23 D N -1.010 119.287 120.400 -0.171 0.000 2.178 23 D HA -0.114 4.528 4.640 0.005 0.000 0.201 23 D C 1.699 177.989 176.300 -0.016 0.000 0.980 23 D CA 1.001 54.980 54.000 -0.036 0.000 0.842 23 D CB -0.011 40.832 40.800 0.072 0.000 0.948 23 D HN 0.315 nan 8.370 nan 0.000 0.472 24 Q N -0.591 119.157 119.800 -0.086 0.000 2.365 24 Q HA 0.200 4.543 4.340 0.005 0.000 0.203 24 Q C 1.202 177.209 176.000 0.010 0.000 0.929 24 Q CA 0.612 56.391 55.803 -0.039 0.000 0.948 24 Q CB 0.448 29.129 28.738 -0.094 0.000 1.043 24 Q HN 0.380 nan 8.270 nan 0.000 0.505 25 G N 1.484 110.304 108.800 0.034 0.000 2.225 25 G HA2 -0.244 3.719 3.960 0.005 0.000 0.267 25 G HA3 -0.244 3.719 3.960 0.005 0.000 0.267 25 G C 0.074 175.042 174.900 0.113 0.000 1.024 25 G CA 0.177 45.320 45.100 0.072 0.000 0.784 25 G HN 0.209 nan 8.290 nan 0.000 0.507 26 Q N 0.005 119.900 119.800 0.159 0.000 2.260 26 Q HA 0.605 4.948 4.340 0.005 0.000 0.242 26 Q C 0.201 176.440 176.000 0.398 0.000 0.932 26 Q CA -0.124 55.836 55.803 0.262 0.000 0.891 26 Q CB 1.591 30.495 28.738 0.278 0.000 1.222 26 Q HN 0.299 nan 8.270 nan 0.000 0.453 27 S N 1.611 117.523 115.700 0.355 0.000 2.489 27 S HA 0.719 5.191 4.470 0.005 0.000 0.291 27 S C -0.760 174.122 174.600 0.470 0.000 1.151 27 S CA -0.809 57.553 58.200 0.270 0.000 1.082 27 S CB 0.597 63.855 63.200 0.097 0.000 1.019 27 S HN 0.580 nan 8.310 nan 0.000 0.492 28 W N 1.514 122.878 121.300 0.108 0.000 3.137 28 W HA 0.768 5.431 4.660 0.005 0.000 0.324 28 W C -1.417 175.141 176.519 0.065 0.000 1.253 28 W CA -1.092 56.325 57.345 0.120 0.000 1.183 28 W CB 0.692 30.247 29.460 0.159 0.000 1.424 28 W HN 0.470 nan 8.180 nan 0.000 0.566 29 K N 1.755 122.267 120.400 0.186 0.000 2.159 29 K HA 0.374 4.696 4.320 0.005 0.000 0.266 29 K C -0.727 175.976 176.600 0.172 0.000 0.975 29 K CA -0.142 56.179 56.287 0.057 0.000 0.865 29 K CB 1.408 33.929 32.500 0.035 0.000 1.087 29 K HN 0.437 nan 8.250 nan 0.000 0.446 30 E N 3.389 123.651 120.200 0.103 0.000 2.109 30 E HA 0.152 4.504 4.350 0.005 0.000 0.278 30 E C -0.792 175.871 176.600 0.104 0.000 0.954 30 E CA -0.514 55.991 56.400 0.174 0.000 0.779 30 E CB 1.486 31.291 29.700 0.175 0.000 1.093 30 E HN 0.518 nan 8.360 nan 0.000 0.401 31 E N 2.556 122.817 120.200 0.102 0.000 2.035 31 E HA 0.211 4.563 4.350 0.005 0.000 0.271 31 E C -0.495 176.143 176.600 0.063 0.000 0.953 31 E CA -0.619 55.819 56.400 0.064 0.000 0.777 31 E CB 1.563 31.290 29.700 0.045 0.000 1.104 31 E HN 0.175 nan 8.360 nan 0.000 0.408 32 V N 3.563 123.513 119.914 0.059 0.000 2.508 32 V HA 0.113 4.236 4.120 0.005 0.000 0.281 32 V C 0.400 176.515 176.094 0.034 0.000 1.041 32 V CA -0.450 61.880 62.300 0.050 0.000 1.016 32 V CB 1.335 33.194 31.823 0.059 0.000 0.984 32 V HN 0.285 nan 8.190 nan 0.000 0.478 33 V N 5.007 124.916 119.914 -0.007 0.000 2.357 33 V HA 0.374 4.497 4.120 0.005 0.000 0.284 33 V C 0.546 176.736 176.094 0.161 0.000 1.018 33 V CA -0.491 61.827 62.300 0.031 0.000 0.841 33 V CB 1.760 33.497 31.823 -0.143 0.000 0.991 33 V HN 1.047 nan 8.190 nan 0.000 0.437 34 T N 1.595 116.254 114.554 0.176 0.000 2.882 34 T HA 0.291 4.644 4.350 0.005 0.000 0.287 34 T C 1.227 176.074 174.700 0.245 0.000 1.014 34 T CA -0.078 62.126 62.100 0.173 0.000 1.049 34 T CB 1.797 70.732 68.868 0.112 0.000 1.001 34 T HN 0.280 nan 8.240 nan 0.000 0.525 35 V N 1.472 121.481 119.914 0.159 0.000 2.469 35 V HA -0.162 3.961 4.120 0.005 0.000 0.251 35 V C 2.309 178.520 176.094 0.195 0.000 1.064 35 V CA 2.295 64.684 62.300 0.149 0.000 1.066 35 V CB -0.980 30.859 31.823 0.026 0.000 0.667 35 V HN 0.985 nan 8.190 nan 0.000 0.461 36 E N -0.165 120.118 120.200 0.139 0.000 2.031 36 E HA -0.184 4.169 4.350 0.005 0.000 0.193 36 E C 2.221 178.903 176.600 0.138 0.000 0.994 36 E CA 2.032 58.498 56.400 0.110 0.000 0.800 36 E CB -0.687 29.059 29.700 0.077 0.000 0.752 36 E HN 0.595 nan 8.360 nan 0.000 0.447 37 T N 0.661 115.316 114.554 0.168 0.000 2.720 37 T HA -0.208 4.144 4.350 0.005 0.000 0.268 37 T C 1.269 176.117 174.700 0.247 0.000 1.037 37 T CA 1.155 63.360 62.100 0.175 0.000 1.144 37 T CB -0.424 68.551 68.868 0.178 0.000 0.864 37 T HN 0.384 nan 8.240 nan 0.000 0.444 38 W N 1.797 123.174 121.300 0.130 0.000 2.355 38 W HA -0.161 4.502 4.660 0.005 0.000 0.309 38 W C 2.064 178.641 176.519 0.097 0.000 1.206 38 W CA 1.142 58.589 57.345 0.169 0.000 1.284 38 W CB -0.200 29.455 29.460 0.324 0.000 1.145 38 W HN 0.350 nan 8.180 nan 0.000 0.502 39 Q N -0.001 119.897 119.800 0.163 0.000 2.364 39 Q HA -0.228 4.115 4.340 0.005 0.000 0.209 39 Q C 2.095 178.066 176.000 -0.048 0.000 0.977 39 Q CA 1.191 57.002 55.803 0.013 0.000 0.885 39 Q CB -0.350 28.428 28.738 0.066 0.000 0.941 39 Q HN 0.368 nan 8.270 nan 0.000 0.464 40 E N -0.260 119.926 120.200 -0.022 0.000 2.118 40 E HA -0.207 4.146 4.350 0.005 0.000 0.195 40 E C 1.283 177.827 176.600 -0.093 0.000 0.992 40 E CA 1.474 57.853 56.400 -0.036 0.000 0.804 40 E CB 0.059 29.756 29.700 -0.005 0.000 0.741 40 E HN 0.464 nan 8.360 nan 0.000 0.458 41 G N -0.224 108.469 108.800 -0.177 0.000 2.313 41 G HA2 -0.364 3.599 3.960 0.005 0.000 0.215 41 G HA3 -0.364 3.599 3.960 0.005 0.000 0.215 41 G C 1.327 176.099 174.900 -0.214 0.000 1.023 41 G CA 1.034 45.992 45.100 -0.237 0.000 0.626 41 G HN 0.468 nan 8.290 nan 0.000 0.503 42 S N 0.838 116.462 115.700 -0.128 0.000 2.359 42 S HA 0.054 4.527 4.470 0.005 0.000 0.224 42 S C 2.266 176.814 174.600 -0.085 0.000 1.035 42 S CA 1.494 59.642 58.200 -0.087 0.000 1.018 42 S CB -0.434 62.741 63.200 -0.042 0.000 0.876 42 S HN 0.686 nan 8.310 nan 0.000 0.448 43 L N 1.628 122.809 121.223 -0.071 0.000 1.989 43 L HA -0.157 4.186 4.340 0.005 0.000 0.211 43 L C 2.884 179.711 176.870 -0.073 0.000 1.071 43 L CA 2.214 57.058 54.840 0.006 0.000 0.749 43 L CB -0.577 41.565 42.059 0.138 0.000 0.890 43 L HN 0.437 nan 8.230 nan 0.000 0.431 44 K N -0.215 119.924 120.400 -0.435 0.000 2.044 44 K HA -0.257 4.066 4.320 0.005 0.000 0.210 44 K C 1.951 178.419 176.600 -0.221 0.000 1.049 44 K CA 1.752 57.677 56.287 -0.604 0.000 0.927 44 K CB -0.177 31.635 32.500 -1.148 0.000 0.713 44 K HN 0.442 nan 8.250 nan 0.000 0.443 45 A N 0.952 123.651 122.820 -0.202 0.000 1.908 45 A HA -0.191 4.132 4.320 0.005 0.000 0.218 45 A C 2.084 179.618 177.584 -0.084 0.000 1.181 45 A CA 2.426 54.390 52.037 -0.123 0.000 0.627 45 A CB -0.766 18.170 19.000 -0.106 0.000 0.818 45 A HN 0.613 nan 8.150 nan 0.000 0.445 46 S N -1.752 113.917 115.700 -0.051 0.000 2.522 46 S HA 0.006 4.479 4.470 0.005 0.000 0.227 46 S C 0.669 175.256 174.600 -0.021 0.000 0.986 46 S CA 0.331 58.522 58.200 -0.015 0.000 0.929 46 S CB -1.160 62.059 63.200 0.031 0.000 0.769 46 S HN 0.453 nan 8.310 nan 0.000 0.529 47 C N 2.650 121.924 119.300 -0.044 0.000 2.585 47 C HA 0.373 4.836 4.460 0.005 0.000 0.406 47 C C 1.868 176.540 174.990 -0.531 0.000 1.312 47 C CA -0.783 58.098 59.018 -0.229 0.000 1.924 47 C CB -0.027 27.762 27.740 0.082 0.000 2.578 47 C HN 0.616 nan 8.230 nan 0.000 0.580 48 L N 3.677 124.219 121.223 -1.135 0.000 2.010 48 L HA -0.190 4.153 4.340 0.005 0.000 0.219 48 L C 1.223 177.671 176.870 -0.703 0.000 1.077 48 L CA 2.348 56.649 54.840 -0.898 0.000 0.773 48 L CB -0.548 40.851 42.059 -1.100 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.442 119.688 120.300 -0.284 0.000 2.681 49 Y HA 0.491 5.044 4.550 0.006 0.000 0.267 49 Y C 1.546 177.436 175.900 -0.016 0.000 1.166 49 Y CA -0.278 57.765 58.100 -0.094 0.000 1.209 49 Y CB -0.164 38.276 38.460 -0.034 0.000 1.161 49 Y HN 0.235 nan 8.280 nan 0.000 0.534 50 G N 0.654 109.489 108.800 0.058 0.000 2.225 50 G HA2 -0.264 3.698 3.960 0.005 0.000 0.267 50 G HA3 -0.264 3.698 3.960 0.005 0.000 0.267 50 G C -0.026 175.104 174.900 0.382 0.000 1.024 50 G CA 0.391 45.576 45.100 0.141 0.000 0.784 50 G HN 0.440 nan 8.290 nan 0.000 0.507 51 Q N -1.688 118.349 119.800 0.395 0.000 2.553 51 Q HA 0.774 5.117 4.340 0.005 0.000 0.293 51 Q C -0.281 175.945 176.000 0.376 0.000 1.038 51 Q CA -1.023 55.052 55.803 0.454 0.000 0.777 51 Q CB 1.846 30.771 28.738 0.312 0.000 1.487 51 Q HN 0.220 nan 8.270 nan 0.000 0.426 52 L N 1.384 122.720 121.223 0.189 0.000 2.303 52 L HA 0.629 4.972 4.340 0.005 0.000 0.266 52 L C -2.146 174.874 176.870 0.249 0.000 1.011 52 L CA -2.105 52.812 54.840 0.128 0.000 0.818 52 L CB 1.474 43.346 42.059 -0.311 0.000 1.326 52 L HN 0.456 nan 8.230 nan 0.000 0.435 53 P HA 0.085 nan 4.420 nan 0.000 0.272 53 P C -1.489 175.876 177.300 0.109 0.000 1.230 53 P CA -0.310 62.840 63.100 0.082 0.000 0.788 53 P CB 1.161 32.745 31.700 -0.193 0.000 0.949 54 K N 1.689 122.121 120.400 0.053 0.000 2.324 54 K HA 0.503 4.826 4.320 0.005 0.000 0.253 54 K C -1.841 174.736 176.600 -0.038 0.000 0.932 54 K CA -0.708 55.507 56.287 -0.120 0.000 0.799 54 K CB 1.061 33.525 32.500 -0.060 0.000 1.154 54 K HN 0.349 nan 8.250 nan 0.000 0.425 55 F N 2.479 122.251 119.950 -0.298 0.000 2.551 55 F HA 0.369 4.899 4.527 0.005 0.000 0.316 55 F C -1.228 174.472 175.800 -0.166 0.000 1.089 55 F CA -0.375 57.513 58.000 -0.187 0.000 0.915 55 F CB 2.192 41.080 39.000 -0.187 0.000 1.186 55 F HN 0.497 nan 8.300 nan 0.000 0.456 56 Q N 3.911 123.319 119.800 -0.653 0.000 2.321 56 Q HA 0.279 4.622 4.340 0.005 0.000 0.270 56 Q C -1.848 173.878 176.000 -0.457 0.000 1.032 56 Q CA -0.924 54.638 55.803 -0.402 0.000 0.784 56 Q CB 2.421 31.008 28.738 -0.252 0.000 1.264 56 Q HN 0.467 nan 8.270 nan 0.000 0.448 57 D N 2.160 122.480 120.400 -0.133 0.000 2.438 57 D HA 0.393 5.036 4.640 0.005 0.000 0.257 57 D C 0.623 176.920 176.300 -0.006 0.000 1.148 57 D CA 0.581 54.625 54.000 0.073 0.000 0.902 57 D CB 0.625 41.674 40.800 0.416 0.000 1.062 57 D HN 0.744 nan 8.370 nan 0.000 0.518 58 G N 4.645 113.400 108.800 -0.076 0.000 2.556 58 G HA2 -0.319 3.644 3.960 0.005 0.000 0.283 58 G HA3 -0.319 3.644 3.960 0.005 0.000 0.283 58 G C 0.594 175.462 174.900 -0.053 0.000 1.177 58 G CA 0.486 45.549 45.100 -0.063 0.000 0.978 58 G HN 0.589 nan 8.290 nan 0.000 0.554 59 D N 0.559 120.939 120.400 -0.034 0.000 2.325 59 D HA 0.169 4.812 4.640 0.005 0.000 0.225 59 D C 1.078 177.360 176.300 -0.030 0.000 1.096 59 D CA -0.069 53.912 54.000 -0.031 0.000 0.844 59 D CB 0.001 40.788 40.800 -0.021 0.000 0.925 59 D HN 0.481 nan 8.370 nan 0.000 0.513 60 L N 1.409 122.614 121.223 -0.031 0.000 2.278 60 L HA 0.264 4.607 4.340 0.005 0.000 0.287 60 L C -0.766 176.062 176.870 -0.070 0.000 1.072 60 L CA 0.092 54.908 54.840 -0.041 0.000 0.819 60 L CB 0.949 42.984 42.059 -0.039 0.000 1.176 60 L HN -0.128 nan 8.230 nan 0.000 0.435 61 T N 5.686 120.196 114.554 -0.074 0.000 2.767 61 T HA 0.522 4.875 4.350 0.005 0.000 0.284 61 T C -0.324 174.284 174.700 -0.154 0.000 0.973 61 T CA -0.441 61.581 62.100 -0.130 0.000 0.996 61 T CB 1.506 70.310 68.868 -0.107 0.000 0.927 61 T HN 0.227 nan 8.240 nan 0.000 0.456 62 L N 3.154 124.248 121.223 -0.214 0.000 2.323 62 L HA 0.678 5.021 4.340 0.005 0.000 0.265 62 L C -0.951 175.698 176.870 -0.368 0.000 1.012 62 L CA -1.081 53.660 54.840 -0.166 0.000 0.820 62 L CB 1.412 43.422 42.059 -0.081 0.000 1.334 62 L HN 0.627 nan 8.230 nan 0.000 0.427 63 Y N 0.243 120.588 120.300 0.074 0.000 2.605 63 Y HA 0.641 5.194 4.550 0.004 0.000 0.343 63 Y C -0.629 175.334 175.900 0.104 0.000 1.036 63 Y CA -0.849 57.320 58.100 0.114 0.000 1.065 63 Y CB 1.594 40.154 38.460 0.167 0.000 1.288 63 Y HN 0.463 nan 8.280 nan 0.000 0.481 64 Q N 0.159 120.112 119.800 0.255 0.000 2.554 64 Q HA -0.125 4.218 4.340 0.005 0.000 0.224 64 Q C 0.835 176.831 176.000 -0.007 0.000 1.291 64 Q CA 0.568 56.440 55.803 0.114 0.000 0.526 64 Q CB -0.957 27.846 28.738 0.108 0.000 0.663 64 Q HN 1.000 nan 8.270 nan 0.000 0.319 65 S N 1.244 116.919 115.700 -0.041 0.000 2.374 65 S HA -0.212 4.261 4.470 0.005 0.000 0.227 65 S C 1.174 175.685 174.600 -0.148 0.000 1.037 65 S CA 1.590 59.715 58.200 -0.126 0.000 1.024 65 S CB 0.007 63.140 63.200 -0.113 0.000 0.861 65 S HN 0.638 nan 8.310 nan 0.000 0.456 66 N N 1.158 119.803 118.700 -0.092 0.000 2.309 66 N HA -0.011 4.731 4.740 0.005 0.000 0.182 66 N C 1.661 177.066 175.510 -0.174 0.000 1.018 66 N CA 1.509 54.496 53.050 -0.105 0.000 0.876 66 N CB -0.784 37.686 38.487 -0.028 0.000 0.972 66 N HN 0.523 nan 8.380 nan 0.000 0.434 67 T N 1.727 116.208 114.554 -0.123 0.000 2.777 67 T HA 0.075 4.428 4.350 0.005 0.000 0.266 67 T C 2.124 176.707 174.700 -0.194 0.000 1.040 67 T CA 0.497 62.529 62.100 -0.114 0.000 1.141 67 T CB -0.001 68.849 68.868 -0.029 0.000 0.868 67 T HN 0.155 nan 8.240 nan 0.000 0.444 68 I N 0.762 121.172 120.570 -0.268 0.000 2.226 68 I HA -0.140 4.032 4.170 0.005 0.000 0.245 68 I C 2.276 178.102 176.117 -0.484 0.000 1.100 68 I CA 1.158 62.183 61.300 -0.458 0.000 1.374 68 I CB -0.422 37.184 38.000 -0.657 0.000 1.057 68 I HN 0.194 nan 8.210 nan 0.000 0.413 69 L N 0.207 121.161 121.223 -0.447 0.000 2.017 69 L HA -0.209 4.133 4.340 0.005 0.000 0.208 69 L C 2.829 179.216 176.870 -0.806 0.000 1.073 69 L CA 1.533 56.074 54.840 -0.498 0.000 0.745 69 L CB -0.509 41.358 42.059 -0.320 0.000 0.894 69 L HN 0.171 nan 8.230 nan 0.000 0.432 70 R N -1.365 118.597 120.500 -0.897 0.000 2.092 70 R HA -0.199 4.144 4.340 0.005 0.000 0.231 70 R C 2.286 178.381 176.300 -0.342 0.000 1.119 70 R CA 1.357 56.893 56.100 -0.940 0.000 0.970 70 R CB -0.446 29.558 30.300 -0.494 0.000 0.864 70 R HN 0.389 nan 8.270 nan 0.000 0.440 71 H N 0.662 119.544 119.070 -0.314 0.000 2.293 71 H HA -0.092 4.467 4.556 0.004 0.000 0.300 71 H C 1.703 176.935 175.328 -0.159 0.000 1.082 71 H CA 1.472 57.418 56.048 -0.170 0.000 1.308 71 H CB -0.062 29.605 29.762 -0.157 0.000 1.375 71 H HN -0.028 nan 8.280 nan 0.000 0.495 72 L N 0.283 121.284 121.223 -0.370 0.000 2.083 72 L HA -0.016 4.327 4.340 0.005 0.000 0.209 72 L C 2.773 179.495 176.870 -0.246 0.000 1.083 72 L CA 1.873 56.482 54.840 -0.386 0.000 0.752 72 L CB -1.505 40.287 42.059 -0.445 0.000 0.899 72 L HN 0.583 nan 8.230 nan 0.000 0.433 73 G N -1.288 107.379 108.800 -0.223 0.000 2.418 73 G HA2 -0.300 3.663 3.960 0.005 0.000 0.217 73 G HA3 -0.300 3.663 3.960 0.005 0.000 0.217 73 G C 1.925 176.896 174.900 0.119 0.000 1.158 73 G CA 0.776 45.864 45.100 -0.020 0.000 0.771 73 G HN 0.290 nan 8.290 nan 0.000 0.545 74 R N 0.142 120.717 120.500 0.126 0.000 2.066 74 R HA -0.074 4.269 4.340 0.005 0.000 0.232 74 R C 2.941 179.237 176.300 -0.006 0.000 1.131 74 R CA 2.025 58.203 56.100 0.130 0.000 0.955 74 R CB -0.409 29.945 30.300 0.090 0.000 0.851 74 R HN 0.482 nan 8.270 nan 0.000 0.432 75 T N -1.838 112.643 114.554 -0.123 0.000 3.023 75 T HA 0.001 4.354 4.350 0.005 0.000 0.266 75 T C 1.341 176.010 174.700 -0.052 0.000 1.093 75 T CA 0.479 62.510 62.100 -0.115 0.000 1.129 75 T CB 0.159 68.891 68.868 -0.225 0.000 0.899 75 T HN 0.053 nan 8.240 nan 0.000 0.491 76 L N 1.126 122.318 121.223 -0.051 0.000 2.640 76 L HA 0.508 4.851 4.340 0.005 0.000 0.230 76 L C 1.719 178.592 176.870 0.005 0.000 1.123 76 L CA 0.268 55.096 54.840 -0.021 0.000 0.900 76 L CB -0.616 41.414 42.059 -0.048 0.000 1.146 76 L HN 0.605 nan 8.230 nan 0.000 0.484 77 G N 0.756 109.572 108.800 0.026 0.000 2.246 77 G HA2 -0.263 3.700 3.960 0.005 0.000 0.273 77 G HA3 -0.263 3.700 3.960 0.005 0.000 0.273 77 G C 0.309 175.242 174.900 0.055 0.000 1.055 77 G CA 0.369 45.496 45.100 0.045 0.000 0.851 77 G HN 0.337 nan 8.290 nan 0.000 0.500 78 L N -0.949 120.332 121.223 0.096 0.000 2.999 78 L HA 0.436 4.779 4.340 0.005 0.000 0.263 78 L C 0.173 177.155 176.870 0.187 0.000 1.320 78 L CA -0.680 54.211 54.840 0.086 0.000 0.913 78 L CB 0.359 42.473 42.059 0.091 0.000 1.296 78 L HN 0.167 nan 8.230 nan 0.000 0.546 79 Y N 1.103 121.454 120.300 0.084 0.000 2.685 79 Y HA 0.529 5.082 4.550 0.005 0.000 0.257 79 Y C 0.776 176.702 175.900 0.044 0.000 1.053 79 Y CA -0.527 57.654 58.100 0.135 0.000 1.106 79 Y CB 0.789 39.351 38.460 0.170 0.000 1.193 79 Y HN 0.367 nan 8.280 nan 0.000 0.602 80 G N 1.513 110.416 108.800 0.171 0.000 2.781 80 G HA2 -0.272 3.690 3.960 0.005 0.000 0.683 80 G HA3 -0.272 3.690 3.960 0.005 0.000 0.683 80 G C 0.596 175.533 174.900 0.062 0.000 1.390 80 G CA -0.128 45.029 45.100 0.095 0.000 0.850 80 G HN 0.475 nan 8.290 nan 0.000 0.557 81 K N -0.479 119.942 120.400 0.036 0.000 2.356 81 K HA 0.325 4.648 4.320 0.005 0.000 0.195 81 K C 0.534 177.143 176.600 0.015 0.000 1.037 81 K CA 1.434 57.734 56.287 0.022 0.000 1.014 81 K CB 0.282 32.792 32.500 0.018 0.000 0.815 81 K HN 0.855 nan 8.250 nan 0.000 0.507 82 D N -1.006 119.403 120.400 0.016 0.000 2.759 82 D HA 0.018 4.661 4.640 0.005 0.000 0.321 82 D C 0.382 176.682 176.300 -0.000 0.000 1.267 82 D CA -0.796 53.206 54.000 0.003 0.000 0.933 82 D CB 0.607 41.410 40.800 0.004 0.000 1.431 82 D HN -0.109 nan 8.370 nan 0.000 0.504 83 Q N -0.797 118.997 119.800 -0.010 0.000 2.124 83 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 83 Q C 1.806 177.809 176.000 0.006 0.000 0.977 83 Q CA 1.646 57.440 55.803 -0.015 0.000 0.850 83 Q CB -0.041 28.686 28.738 -0.018 0.000 0.901 83 Q HN 0.596 nan 8.270 nan 0.000 0.429 84 Q N 0.948 120.754 119.800 0.010 0.000 2.084 84 Q HA -0.202 4.141 4.340 0.005 0.000 0.202 84 Q C 1.686 177.703 176.000 0.027 0.000 0.978 84 Q CA 1.332 57.144 55.803 0.016 0.000 0.844 84 Q CB 0.173 28.918 28.738 0.011 0.000 0.898 84 Q HN 0.387 nan 8.270 nan 0.000 0.426 85 E N -0.155 120.064 120.200 0.032 0.000 2.106 85 E HA -0.165 4.188 4.350 0.005 0.000 0.192 85 E C 1.936 178.585 176.600 0.081 0.000 0.984 85 E CA 0.735 57.161 56.400 0.043 0.000 0.806 85 E CB -0.103 29.620 29.700 0.039 0.000 0.750 85 E HN 0.472 nan 8.360 nan 0.000 0.458 86 A N 1.702 124.586 122.820 0.105 0.000 1.908 86 A HA -0.149 4.174 4.320 0.005 0.000 0.218 86 A C 2.408 180.122 177.584 0.217 0.000 1.181 86 A CA 1.769 53.933 52.037 0.212 0.000 0.627 86 A CB -0.575 18.433 19.000 0.014 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.238 122.647 122.820 0.109 0.000 1.902 87 A HA -0.018 4.305 4.320 0.005 0.000 0.217 87 A C 2.156 179.785 177.584 0.075 0.000 1.181 87 A CA 1.472 53.564 52.037 0.091 0.000 0.623 87 A CB -0.611 18.419 19.000 0.050 0.000 0.818 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.561 120.692 121.223 0.049 0.000 2.083 88 L HA -0.147 4.196 4.340 0.005 0.000 0.209 88 L C 2.475 179.343 176.870 -0.003 0.000 1.083 88 L CA 0.895 55.746 54.840 0.018 0.000 0.752 88 L CB -0.622 41.442 42.059 0.008 0.000 0.899 88 L HN 0.227 nan 8.230 nan 0.000 0.433 89 V N -0.228 119.682 119.914 -0.006 0.000 2.343 89 V HA -0.286 3.837 4.120 0.005 0.000 0.247 89 V C 2.151 178.167 176.094 -0.130 0.000 1.051 89 V CA 1.858 64.073 62.300 -0.142 0.000 1.036 89 V CB -0.473 31.240 31.823 -0.184 0.000 0.654 89 V HN 0.427 nan 8.190 nan 0.000 0.451 90 D N -0.629 119.812 120.400 0.068 0.000 2.117 90 D HA -0.198 4.444 4.640 0.005 0.000 0.197 90 D C 2.064 178.407 176.300 0.071 0.000 0.987 90 D CA 1.537 55.619 54.000 0.136 0.000 0.829 90 D CB -0.251 40.672 40.800 0.206 0.000 0.961 90 D HN 0.382 nan 8.370 nan 0.000 0.460 91 M N 0.348 119.975 119.600 0.046 0.000 2.149 91 M HA -0.175 4.308 4.480 0.005 0.000 0.261 91 M C 1.868 178.188 176.300 0.034 0.000 1.064 91 M CA 1.190 56.507 55.300 0.029 0.000 1.102 91 M CB 0.140 32.745 32.600 0.009 0.000 1.369 91 M HN -0.141 nan 8.290 nan 0.000 0.408 92 V N 0.716 120.643 119.914 0.022 0.000 2.270 92 V HA -0.265 3.858 4.120 0.005 0.000 0.245 92 V C 2.006 178.158 176.094 0.095 0.000 1.043 92 V CA 2.231 64.581 62.300 0.082 0.000 1.014 92 V CB -1.115 30.711 31.823 0.005 0.000 0.645 92 V HN 0.554 nan 8.190 nan 0.000 0.447 93 N N 0.421 119.119 118.700 -0.003 0.000 2.104 93 N HA -0.192 4.551 4.740 0.005 0.000 0.190 93 N C 1.456 177.022 175.510 0.093 0.000 1.024 93 N CA 1.663 54.733 53.050 0.034 0.000 0.853 93 N CB -0.226 38.320 38.487 0.098 0.000 1.008 93 N HN 0.443 nan 8.380 nan 0.000 0.424 94 D N -1.025 119.432 120.400 0.095 0.000 2.144 94 D HA -0.053 4.590 4.640 0.005 0.000 0.199 94 D C 1.848 178.209 176.300 0.102 0.000 0.984 94 D CA 1.247 55.300 54.000 0.089 0.000 0.834 94 D CB -0.798 40.044 40.800 0.070 0.000 0.955 94 D HN 0.434 nan 8.370 nan 0.000 0.465 95 G N 0.552 109.432 108.800 0.134 0.000 2.402 95 G HA2 -0.185 3.778 3.960 0.005 0.000 0.216 95 G HA3 -0.185 3.778 3.960 0.005 0.000 0.216 95 G C 1.855 176.952 174.900 0.328 0.000 1.162 95 G CA 0.667 45.881 45.100 0.191 0.000 0.777 95 G HN 0.228 nan 8.290 nan 0.000 0.539 96 V N 0.990 121.067 119.914 0.272 0.000 2.295 96 V HA -0.180 3.942 4.120 0.005 0.000 0.246 96 V C 2.685 178.837 176.094 0.097 0.000 1.049 96 V CA 2.367 64.716 62.300 0.081 0.000 1.024 96 V CB -0.380 31.398 31.823 -0.076 0.000 0.648 96 V HN 0.492 nan 8.190 nan 0.000 0.447 97 E N 0.736 120.994 120.200 0.098 0.000 2.058 97 E HA -0.253 4.100 4.350 0.005 0.000 0.194 97 E C 1.763 178.431 176.600 0.113 0.000 0.997 97 E CA 1.925 58.381 56.400 0.094 0.000 0.801 97 E CB -0.448 29.300 29.700 0.080 0.000 0.746 97 E HN 0.598 nan 8.360 nan 0.000 0.450 98 D N -0.388 120.081 120.400 0.114 0.000 2.104 98 D HA -0.163 4.480 4.640 0.005 0.000 0.194 98 D C 1.836 178.222 176.300 0.143 0.000 0.994 98 D CA 1.134 55.200 54.000 0.109 0.000 0.830 98 D CB -0.377 40.474 40.800 0.084 0.000 0.959 98 D HN 0.229 nan 8.370 nan 0.000 0.452 99 L N 0.683 122.006 121.223 0.166 0.000 2.109 99 L HA -0.014 4.329 4.340 0.005 0.000 0.207 99 L C 2.183 179.229 176.870 0.294 0.000 1.086 99 L CA 1.416 56.379 54.840 0.205 0.000 0.760 99 L CB -0.395 41.765 42.059 0.167 0.000 0.910 99 L HN -0.124 nan 8.230 nan 0.000 0.437 100 R N -1.378 119.261 120.500 0.231 0.000 2.081 100 R HA -0.187 4.156 4.340 0.005 0.000 0.235 100 R C 2.331 178.811 176.300 0.300 0.000 1.131 100 R CA 1.966 58.219 56.100 0.255 0.000 0.960 100 R CB -0.608 29.785 30.300 0.154 0.000 0.856 100 R HN 0.504 nan 8.270 nan 0.000 0.436 101 C N 0.714 120.148 119.300 0.223 0.000 2.425 101 C HA -0.041 4.421 4.460 0.005 0.000 0.277 101 C C 2.384 177.509 174.990 0.225 0.000 1.280 101 C CA 0.832 59.967 59.018 0.195 0.000 1.744 101 C CB -0.619 27.202 27.740 0.136 0.000 1.989 101 C HN 0.519 nan 8.230 nan 0.000 0.491 102 K N -0.388 120.177 120.400 0.274 0.000 2.057 102 K HA -0.170 4.153 4.320 0.005 0.000 0.206 102 K C 1.951 178.780 176.600 0.382 0.000 1.050 102 K CA 1.592 58.080 56.287 0.336 0.000 0.935 102 K CB -0.414 32.313 32.500 0.379 0.000 0.715 102 K HN 0.636 nan 8.250 nan 0.000 0.439 103 Y N 1.916 122.395 120.300 0.297 0.000 2.097 103 Y HA -0.233 4.318 4.550 0.003 0.000 0.282 103 Y C 1.881 177.781 175.900 -0.001 0.000 1.152 103 Y CA 1.493 59.632 58.100 0.064 0.000 1.136 103 Y CB -0.238 38.305 38.460 0.138 0.000 0.975 103 Y HN -0.073 nan 8.280 nan 0.000 0.498 104 I N -0.745 119.943 120.570 0.195 0.000 2.208 104 I HA -0.350 3.823 4.170 0.005 0.000 0.245 104 I C 2.795 179.001 176.117 0.149 0.000 1.097 104 I CA 1.689 63.107 61.300 0.196 0.000 1.363 104 I CB -0.700 37.482 38.000 0.303 0.000 1.051 104 I HN 0.266 nan 8.210 nan 0.000 0.413 105 S N 0.927 116.695 115.700 0.114 0.000 2.359 105 S HA -0.204 4.269 4.470 0.005 0.000 0.224 105 S C 1.978 176.584 174.600 0.010 0.000 1.035 105 S CA 1.582 59.837 58.200 0.092 0.000 1.018 105 S CB -0.351 62.911 63.200 0.104 0.000 0.876 105 S HN 0.344 nan 8.310 nan 0.000 0.448 106 L N 2.133 123.293 121.223 -0.106 0.000 1.970 106 L HA -0.057 4.286 4.340 0.005 0.000 0.212 106 L C 2.077 178.818 176.870 -0.215 0.000 1.071 106 L CA 1.878 56.581 54.840 -0.228 0.000 0.751 106 L CB -0.877 40.849 42.059 -0.556 0.000 0.889 106 L HN 0.292 nan 8.230 nan 0.000 0.432 107 I N -0.727 119.619 120.570 -0.372 0.000 2.145 107 I HA -0.354 3.819 4.170 0.005 0.000 0.244 107 I C 2.502 178.359 176.117 -0.434 0.000 1.075 107 I CA 2.019 63.059 61.300 -0.433 0.000 1.332 107 I CB -1.442 36.086 38.000 -0.787 0.000 1.033 107 I HN 0.362 nan 8.210 nan 0.000 0.410 108 Y N -0.206 120.038 120.300 -0.094 0.000 2.509 108 Y HA 0.029 4.582 4.550 0.005 0.000 0.270 108 Y C 2.553 178.434 175.900 -0.032 0.000 1.103 108 Y CA 0.684 58.749 58.100 -0.059 0.000 1.278 108 Y CB -0.373 38.057 38.460 -0.050 0.000 1.087 108 Y HN 0.037 nan 8.280 nan 0.000 0.542 109 T N -0.363 114.249 114.554 0.098 0.000 3.042 109 T HA 0.040 4.392 4.350 0.005 0.000 0.245 109 T C 0.265 174.988 174.700 0.038 0.000 1.029 109 T CA 0.785 62.925 62.100 0.067 0.000 1.120 109 T CB -0.204 68.703 68.868 0.065 0.000 0.917 109 T HN 0.534 nan 8.240 nan 0.000 0.467 110 N N -0.330 118.382 118.700 0.019 0.000 2.926 110 N HA 0.133 4.876 4.740 0.005 0.000 0.201 110 N C 0.048 175.555 175.510 -0.005 0.000 1.419 110 N CA -0.385 52.675 53.050 0.016 0.000 0.838 110 N CB -0.418 38.077 38.487 0.014 0.000 1.534 110 N HN 0.001 nan 8.380 nan 0.000 0.569 111 Y N 1.450 121.683 120.300 -0.112 0.000 2.089 111 Y HA -0.147 4.413 4.550 0.017 0.000 0.282 111 Y C 1.853 177.699 175.900 -0.089 0.000 1.139 111 Y CA 1.975 59.988 58.100 -0.145 0.000 1.123 111 Y CB 0.174 38.527 38.460 -0.179 0.000 0.980 111 Y HN 0.386 nan 8.280 nan 0.000 0.493 112 E N 0.416 120.721 120.200 0.176 0.000 2.021 112 E HA -0.233 4.119 4.350 0.005 0.000 0.200 112 E C 2.344 178.946 176.600 0.003 0.000 1.015 112 E CA 1.836 58.297 56.400 0.103 0.000 0.824 112 E CB -0.861 28.894 29.700 0.092 0.000 0.762 112 E HN 0.542 nan 8.360 nan 0.000 0.454 113 A N 0.056 122.877 122.820 0.003 0.000 1.968 113 A HA 0.046 4.369 4.320 0.005 0.000 0.217 113 A C 2.270 179.841 177.584 -0.022 0.000 1.169 113 A CA 1.556 53.589 52.037 -0.005 0.000 0.638 113 A CB -0.684 18.320 19.000 0.006 0.000 0.812 113 A HN 0.320 nan 8.150 nan 0.000 0.446 114 G N -1.038 107.735 108.800 -0.044 0.000 3.088 114 G HA2 0.037 4.000 3.960 0.005 0.000 0.217 114 G HA3 0.037 4.000 3.960 0.005 0.000 0.217 114 G C 1.333 176.194 174.900 -0.064 0.000 1.159 114 G CA 0.643 45.722 45.100 -0.034 0.000 0.760 114 G HN 0.521 nan 8.290 nan 0.000 0.550 115 K N 0.775 121.061 120.400 -0.191 0.000 2.032 115 K HA -0.137 4.185 4.320 0.005 0.000 0.209 115 K C 1.794 178.358 176.600 -0.060 0.000 1.048 115 K CA 1.686 57.816 56.287 -0.262 0.000 0.927 115 K CB -0.039 32.150 32.500 -0.520 0.000 0.712 115 K HN 0.070 nan 8.250 nan 0.000 0.441 116 D N 1.052 121.429 120.400 -0.039 0.000 2.092 116 D HA -0.168 4.475 4.640 0.005 0.000 0.193 116 D C 1.652 177.974 176.300 0.038 0.000 0.994 116 D CA 1.314 55.318 54.000 0.007 0.000 0.828 116 D CB -0.457 40.344 40.800 0.002 0.000 0.963 116 D HN 0.261 nan 8.370 nan 0.000 0.450 117 D N -0.618 119.805 120.400 0.040 0.000 2.117 117 D HA -0.164 4.479 4.640 0.005 0.000 0.197 117 D C 1.931 178.272 176.300 0.068 0.000 0.987 117 D CA 0.604 54.631 54.000 0.045 0.000 0.829 117 D CB -0.479 40.345 40.800 0.040 0.000 0.961 117 D HN 0.282 nan 8.370 nan 0.000 0.460 118 Y N 1.268 121.557 120.300 -0.018 0.000 2.128 118 Y HA -0.240 4.311 4.550 0.003 0.000 0.284 118 Y C 2.240 178.161 175.900 0.035 0.000 1.154 118 Y CA 1.264 59.369 58.100 0.008 0.000 1.149 118 Y CB -0.280 38.170 38.460 -0.017 0.000 0.976 118 Y HN -0.188 nan 8.280 nan 0.000 0.505 119 V N 0.538 120.586 119.914 0.224 0.000 2.407 119 V HA -0.309 3.814 4.120 0.005 0.000 0.248 119 V C 2.105 178.238 176.094 0.064 0.000 1.055 119 V CA 2.285 64.681 62.300 0.161 0.000 1.049 119 V CB -0.578 31.328 31.823 0.138 0.000 0.662 119 V HN 0.350 nan 8.190 nan 0.000 0.455 120 K N 0.547 120.969 120.400 0.037 0.000 2.148 120 K HA -0.052 4.271 4.320 0.005 0.000 0.204 120 K C 2.187 178.781 176.600 -0.010 0.000 1.050 120 K CA 1.403 57.700 56.287 0.017 0.000 0.942 120 K CB -0.342 32.165 32.500 0.012 0.000 0.724 120 K HN 0.479 nan 8.250 nan 0.000 0.446 121 A N 1.243 124.029 122.820 -0.056 0.000 2.067 121 A HA -0.013 4.310 4.320 0.005 0.000 0.217 121 A C 1.986 179.490 177.584 -0.133 0.000 1.156 121 A CA 0.503 52.477 52.037 -0.105 0.000 0.683 121 A CB -0.410 18.494 19.000 -0.160 0.000 0.808 121 A HN 0.172 nan 8.150 nan 0.000 0.455 122 L N -0.202 120.937 121.223 -0.140 0.000 1.997 122 L HA -0.202 4.141 4.340 0.005 0.000 0.216 122 L C -0.406 176.447 176.870 -0.028 0.000 1.074 122 L CA 2.314 57.090 54.840 -0.107 0.000 0.763 122 L CB -1.288 40.786 42.059 0.024 0.000 0.890 122 L HN 0.240 nan 8.230 nan 0.000 0.434 123 P HA -0.188 nan 4.420 nan 0.000 0.216 123 P C 1.413 178.795 177.300 0.136 0.000 1.157 123 P CA 1.947 65.186 63.100 0.231 0.000 0.880 123 P CB -0.269 31.551 31.700 0.199 0.000 0.791 124 G N -0.673 108.149 108.800 0.037 0.000 2.432 124 G HA2 -0.241 3.721 3.960 0.005 0.000 0.219 124 G HA3 -0.241 3.721 3.960 0.005 0.000 0.219 124 G C 1.508 176.359 174.900 -0.082 0.000 1.135 124 G CA 0.559 45.651 45.100 -0.013 0.000 0.767 124 G HN 0.246 nan 8.290 nan 0.000 0.550 125 Q N -0.145 119.589 119.800 -0.110 0.000 2.187 125 Q HA 0.171 4.513 4.340 0.005 0.000 0.199 125 Q C 2.651 178.563 176.000 -0.146 0.000 0.957 125 Q CA 0.488 56.211 55.803 -0.133 0.000 0.857 125 Q CB -0.134 28.518 28.738 -0.143 0.000 0.929 125 Q HN 0.500 nan 8.270 nan 0.000 0.453 126 L N 0.044 121.140 121.223 -0.210 0.000 2.209 126 L HA -0.033 4.310 4.340 0.005 0.000 0.207 126 L C 2.333 178.911 176.870 -0.487 0.000 1.094 126 L CA 0.459 55.100 54.840 -0.331 0.000 0.790 126 L CB -0.253 41.412 42.059 -0.657 0.000 0.932 126 L HN 0.109 nan 8.230 nan 0.000 0.447 127 K N 0.411 120.573 120.400 -0.397 0.000 2.077 127 K HA -0.228 4.095 4.320 0.005 0.000 0.213 127 K C -0.388 176.082 176.600 -0.215 0.000 1.051 127 K CA 2.033 58.224 56.287 -0.161 0.000 0.929 127 K CB -1.006 31.517 32.500 0.038 0.000 0.715 127 K HN 0.217 nan 8.250 nan 0.000 0.451 128 P HA -0.169 nan 4.420 nan 0.000 0.216 128 P C 0.872 177.884 177.300 -0.481 0.000 1.153 128 P CA 1.378 64.199 63.100 -0.464 0.000 0.858 128 P CB -0.012 31.273 31.700 -0.692 0.000 0.789 129 F N -0.480 119.345 119.950 -0.209 0.000 2.206 129 F HA -0.088 4.440 4.527 0.002 0.000 0.298 129 F C 2.437 178.098 175.800 -0.231 0.000 1.090 129 F CA 1.060 58.919 58.000 -0.234 0.000 1.323 129 F CB -1.274 37.562 39.000 -0.274 0.000 1.028 129 F HN -0.054 nan 8.300 nan 0.000 0.492 130 E N 0.383 120.539 120.200 -0.072 0.000 2.077 130 E HA -0.151 4.202 4.350 0.005 0.000 0.193 130 E C 2.075 178.664 176.600 -0.018 0.000 0.989 130 E CA 2.061 58.450 56.400 -0.018 0.000 0.800 130 E CB -0.528 29.249 29.700 0.128 0.000 0.746 130 E HN 0.226 nan 8.360 nan 0.000 0.452 131 T N 0.906 115.433 114.554 -0.046 0.000 2.708 131 T HA -0.118 4.235 4.350 0.005 0.000 0.266 131 T C 1.830 176.493 174.700 -0.060 0.000 1.037 131 T CA 1.391 63.462 62.100 -0.049 0.000 1.146 131 T CB -0.312 68.513 68.868 -0.072 0.000 0.865 131 T HN 0.121 nan 8.240 nan 0.000 0.435 132 L N 0.226 121.399 121.223 -0.083 0.000 2.012 132 L HA -0.113 4.230 4.340 0.005 0.000 0.210 132 L C 2.464 179.296 176.870 -0.063 0.000 1.073 132 L CA 0.818 55.616 54.840 -0.070 0.000 0.748 132 L CB -0.555 41.467 42.059 -0.062 0.000 0.891 132 L HN 0.209 nan 8.230 nan 0.000 0.431 133 L N -0.016 121.156 121.223 -0.085 0.000 2.017 133 L HA -0.212 4.131 4.340 0.005 0.000 0.208 133 L C 2.943 179.784 176.870 -0.048 0.000 1.073 133 L CA 2.231 57.015 54.840 -0.094 0.000 0.745 133 L CB -0.967 41.009 42.059 -0.138 0.000 0.894 133 L HN 0.426 nan 8.230 nan 0.000 0.432 134 S N -1.484 114.196 115.700 -0.033 0.000 2.419 134 S HA -0.236 4.237 4.470 0.005 0.000 0.233 134 S C 1.663 176.252 174.600 -0.019 0.000 1.016 134 S CA 1.103 59.292 58.200 -0.018 0.000 0.974 134 S CB -0.474 62.721 63.200 -0.008 0.000 0.786 134 S HN 0.643 nan 8.310 nan 0.000 0.492 135 Q N 0.744 120.529 119.800 -0.024 0.000 2.360 135 Q HA 0.271 4.614 4.340 0.005 0.000 0.202 135 Q C -0.117 175.874 176.000 -0.015 0.000 0.915 135 Q CA -0.001 55.790 55.803 -0.020 0.000 0.943 135 Q CB -0.006 28.718 28.738 -0.024 0.000 1.064 135 Q HN 0.533 nan 8.270 nan 0.000 0.511 136 N N 0.901 119.592 118.700 -0.016 0.000 2.696 136 N HA 0.067 4.810 4.740 0.005 0.000 0.246 136 N C -1.168 174.339 175.510 -0.005 0.000 1.057 136 N CA -0.133 52.913 53.050 -0.006 0.000 0.867 136 N CB 0.319 38.806 38.487 0.000 0.000 1.141 136 N HN -0.007 nan 8.380 nan 0.000 0.517 137 Q N 1.975 121.774 119.800 -0.003 0.000 2.453 137 Q HA -0.198 4.145 4.340 0.005 0.000 0.294 137 Q C 0.723 176.715 176.000 -0.013 0.000 1.295 137 Q CA 0.825 56.625 55.803 -0.006 0.000 0.853 137 Q CB -1.779 26.957 28.738 -0.003 0.000 1.193 137 Q HN 0.966 nan 8.270 nan 0.000 0.461 138 G N -1.435 107.358 108.800 -0.012 0.000 2.233 138 G HA2 -0.187 3.776 3.960 0.005 0.000 0.270 138 G HA3 -0.187 3.776 3.960 0.005 0.000 0.270 138 G C 0.797 175.688 174.900 -0.015 0.000 1.011 138 G CA 0.852 45.944 45.100 -0.013 0.000 0.762 138 G HN 1.675 nan 8.290 nan 0.000 0.511 139 G N -1.097 107.690 108.800 -0.022 0.000 2.153 139 G HA2 -0.308 3.655 3.960 0.005 0.000 0.252 139 G HA3 -0.308 3.655 3.960 0.005 0.000 0.252 139 G C 1.094 175.980 174.900 -0.023 0.000 0.994 139 G CA 1.279 46.364 45.100 -0.026 0.000 0.698 139 G HN 0.801 nan 8.290 nan 0.000 0.521 140 K N -0.060 120.315 120.400 -0.041 0.000 2.418 140 K HA 0.063 4.386 4.320 0.005 0.000 0.195 140 K C 2.168 178.681 176.600 -0.145 0.000 1.035 140 K CA 1.606 57.852 56.287 -0.067 0.000 1.003 140 K CB 0.076 32.545 32.500 -0.052 0.000 0.793 140 K HN 0.726 nan 8.250 nan 0.000 0.494 141 T N -2.002 112.451 114.554 -0.168 0.000 2.709 141 T HA 0.320 4.672 4.350 0.005 0.000 0.174 141 T C 0.527 174.860 174.700 -0.611 0.000 0.774 141 T CA -0.329 61.538 62.100 -0.389 0.000 1.309 141 T CB -0.100 68.676 68.868 -0.154 0.000 2.586 141 T HN -0.114 nan 8.240 nan 0.000 0.401 142 F N -0.796 119.194 119.950 0.066 0.000 2.712 142 F HA 0.654 5.183 4.527 0.004 0.000 0.367 142 F C 1.238 177.068 175.800 0.051 0.000 1.132 142 F CA -1.427 56.640 58.000 0.112 0.000 1.066 142 F CB 0.726 39.738 39.000 0.020 0.000 1.416 142 F HN 0.167 nan 8.300 nan 0.000 0.515 143 I N 0.394 121.107 120.570 0.238 0.000 2.394 143 I HA 0.001 4.174 4.170 0.005 0.000 0.251 143 I C -0.004 176.120 176.117 0.011 0.000 1.136 143 I CA 1.366 62.661 61.300 -0.008 0.000 1.425 143 I CB 0.039 37.992 38.000 -0.077 0.000 1.079 143 I HN 0.089 nan 8.210 nan 0.000 0.425 144 V N 0.763 120.706 119.914 0.049 0.000 2.623 144 V HA 0.700 4.822 4.120 0.005 0.000 0.304 144 V C 0.295 176.424 176.094 0.060 0.000 1.054 144 V CA -0.335 61.979 62.300 0.024 0.000 0.882 144 V CB 0.622 32.431 31.823 -0.023 0.000 1.002 144 V HN 0.596 nan 8.190 nan 0.000 0.424 145 G N 4.706 113.543 108.800 0.062 0.000 2.645 145 G HA2 -0.189 3.773 3.960 0.005 0.000 0.246 145 G HA3 -0.189 3.773 3.960 0.005 0.000 0.246 145 G C 0.103 175.094 174.900 0.150 0.000 1.322 145 G CA 0.427 45.572 45.100 0.076 0.000 0.898 145 G HN 1.121 nan 8.290 nan 0.000 0.573 146 D N -0.023 120.466 120.400 0.149 0.000 2.462 146 D HA 0.193 4.835 4.640 0.005 0.000 0.221 146 D C 0.828 177.303 176.300 0.291 0.000 1.173 146 D CA 0.789 54.938 54.000 0.248 0.000 0.831 146 D CB -0.038 40.847 40.800 0.142 0.000 1.001 146 D HN 1.025 nan 8.370 nan 0.000 0.499 147 Q N -0.357 119.474 119.800 0.051 0.000 2.394 147 Q HA 0.460 4.803 4.340 0.005 0.000 0.273 147 Q C -0.606 174.899 176.000 -0.826 0.000 1.089 147 Q CA -1.091 54.537 55.803 -0.292 0.000 0.812 147 Q CB 2.155 30.808 28.738 -0.142 0.000 1.353 147 Q HN 0.074 nan 8.270 nan 0.000 0.438 148 I N 2.387 122.144 120.570 -1.355 0.000 2.754 148 I HA 0.110 4.282 4.170 0.005 0.000 0.285 148 I C -0.310 175.509 176.117 -0.497 0.000 1.166 148 I CA 0.485 61.046 61.300 -1.233 0.000 1.417 148 I CB 0.769 38.192 38.000 -0.961 0.000 1.382 148 I HN 0.964 nan 8.210 nan 0.000 0.588 149 S N 5.078 120.551 115.700 -0.378 0.000 2.667 149 S HA 0.350 4.822 4.470 0.005 0.000 0.292 149 S C 0.540 175.046 174.600 -0.157 0.000 1.126 149 S CA -0.692 57.370 58.200 -0.229 0.000 0.881 149 S CB 1.181 64.195 63.200 -0.310 0.000 1.132 149 S HN 0.642 nan 8.310 nan 0.000 0.492 150 F N 0.281 120.175 119.950 -0.094 0.000 2.216 150 F HA 0.195 4.725 4.527 0.004 0.000 0.300 150 F C 2.202 177.977 175.800 -0.042 0.000 1.085 150 F CA 0.831 58.816 58.000 -0.026 0.000 1.326 150 F CB -1.089 37.794 39.000 -0.195 0.000 1.027 150 F HN 0.645 nan 8.300 nan 0.000 0.497 151 A N 0.725 123.041 122.820 -0.838 0.000 1.972 151 A HA -0.166 4.156 4.320 0.005 0.000 0.219 151 A C 2.041 179.484 177.584 -0.235 0.000 1.169 151 A CA 1.771 53.485 52.037 -0.539 0.000 0.635 151 A CB -0.991 17.638 19.000 -0.618 0.000 0.810 151 A HN 0.505 nan 8.150 nan 0.000 0.446 152 D N -1.048 119.212 120.400 -0.233 0.000 2.097 152 D HA -0.174 4.469 4.640 0.005 0.000 0.195 152 D C 1.679 177.863 176.300 -0.194 0.000 0.989 152 D CA 1.618 55.523 54.000 -0.158 0.000 0.827 152 D CB -0.280 40.346 40.800 -0.289 0.000 0.966 152 D HN 0.619 nan 8.370 nan 0.000 0.456 153 Y N 1.060 121.326 120.300 -0.058 0.000 2.224 153 Y HA -0.141 4.411 4.550 0.004 0.000 0.289 153 Y C 2.281 178.150 175.900 -0.052 0.000 1.146 153 Y CA 0.782 58.845 58.100 -0.062 0.000 1.182 153 Y CB -0.582 37.825 38.460 -0.088 0.000 0.983 153 Y HN -0.052 nan 8.280 nan 0.000 0.524 154 N N 0.462 119.215 118.700 0.088 0.000 2.142 154 N HA -0.145 4.598 4.740 0.005 0.000 0.186 154 N C 1.793 177.273 175.510 -0.050 0.000 1.023 154 N CA 0.946 54.010 53.050 0.024 0.000 0.852 154 N CB -0.439 38.066 38.487 0.030 0.000 0.998 154 N HN 0.308 nan 8.380 nan 0.000 0.424 155 L N 0.290 121.451 121.223 -0.103 0.000 2.056 155 L HA 0.022 4.365 4.340 0.005 0.000 0.207 155 L C 2.058 178.877 176.870 -0.085 0.000 1.078 155 L CA 1.236 55.951 54.840 -0.208 0.000 0.749 155 L CB -1.004 40.898 42.059 -0.262 0.000 0.901 155 L HN 0.225 nan 8.230 nan 0.000 0.433 156 L N -0.087 121.143 121.223 0.011 0.000 2.012 156 L HA -0.232 4.111 4.340 0.005 0.000 0.210 156 L C 2.174 179.056 176.870 0.019 0.000 1.073 156 L CA 2.348 57.199 54.840 0.019 0.000 0.748 156 L CB -1.019 41.013 42.059 -0.045 0.000 0.891 156 L HN 0.515 nan 8.230 nan 0.000 0.431 157 D N -1.075 119.344 120.400 0.031 0.000 2.104 157 D HA -0.251 4.391 4.640 0.005 0.000 0.194 157 D C 2.181 178.483 176.300 0.003 0.000 0.994 157 D CA 1.529 55.558 54.000 0.049 0.000 0.830 157 D CB -0.195 40.644 40.800 0.065 0.000 0.959 157 D HN 0.299 nan 8.370 nan 0.000 0.452 158 L N 0.182 121.384 121.223 -0.035 0.000 2.013 158 L HA -0.136 4.207 4.340 0.005 0.000 0.212 158 L C 2.185 179.095 176.870 0.066 0.000 1.073 158 L CA 1.597 56.421 54.840 -0.027 0.000 0.753 158 L CB -0.506 41.480 42.059 -0.123 0.000 0.890 158 L HN 0.213 nan 8.230 nan 0.000 0.432 159 L N -1.536 119.683 121.223 -0.006 0.000 2.056 159 L HA -0.231 4.112 4.340 0.005 0.000 0.207 159 L C 2.531 179.450 176.870 0.082 0.000 1.078 159 L CA 1.225 56.084 54.840 0.032 0.000 0.749 159 L CB -0.662 41.406 42.059 0.015 0.000 0.901 159 L HN 0.303 nan 8.230 nan 0.000 0.433 160 L N 0.323 121.583 121.223 0.063 0.000 2.012 160 L HA -0.235 4.107 4.340 0.005 0.000 0.210 160 L C 2.626 179.533 176.870 0.062 0.000 1.073 160 L CA 1.637 56.523 54.840 0.076 0.000 0.748 160 L CB -0.578 41.541 42.059 0.099 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.431 161 I N -3.287 117.282 120.570 -0.001 0.000 2.394 161 I HA -0.245 3.928 4.170 0.005 0.000 0.251 161 I C 2.156 178.202 176.117 -0.119 0.000 1.136 161 I CA 1.507 62.744 61.300 -0.105 0.000 1.425 161 I CB -0.674 37.124 38.000 -0.338 0.000 1.079 161 I HN 0.203 nan 8.210 nan 0.000 0.425 162 H N 1.221 120.275 119.070 -0.027 0.000 2.462 162 H HA 0.038 4.595 4.556 0.001 0.000 0.292 162 H C 2.133 177.523 175.328 0.103 0.000 1.049 162 H CA 1.191 57.286 56.048 0.078 0.000 1.334 162 H CB 0.089 29.898 29.762 0.078 0.000 1.404 162 H HN 0.386 nan 8.280 nan 0.000 0.544 163 E N 0.147 120.447 120.200 0.166 0.000 2.106 163 E HA -0.117 4.236 4.350 0.005 0.000 0.192 163 E C 2.212 178.879 176.600 0.110 0.000 0.984 163 E CA 0.949 57.428 56.400 0.132 0.000 0.806 163 E CB 0.053 29.816 29.700 0.105 0.000 0.750 163 E HN 0.296 nan 8.360 nan 0.000 0.458 164 V N 1.379 121.350 119.914 0.094 0.000 2.379 164 V HA -0.219 3.904 4.120 0.005 0.000 0.245 164 V C 2.409 178.563 176.094 0.100 0.000 1.044 164 V CA 1.176 63.526 62.300 0.083 0.000 1.036 164 V CB -0.382 31.483 31.823 0.069 0.000 0.664 164 V HN 0.170 nan 8.190 nan 0.000 0.453 165 L N 0.482 121.776 121.223 0.119 0.000 2.056 165 L HA 0.163 4.505 4.340 0.005 0.000 0.207 165 L C 1.273 178.224 176.870 0.135 0.000 1.078 165 L CA 2.090 57.011 54.840 0.135 0.000 0.749 165 L CB -0.312 41.831 42.059 0.141 0.000 0.901 165 L HN 0.235 nan 8.230 nan 0.000 0.433 166 A N -0.424 122.491 122.820 0.159 0.000 2.943 166 A HA 0.591 4.913 4.320 0.005 0.000 0.327 166 A C -2.543 175.120 177.584 0.131 0.000 1.141 166 A CA -1.214 50.912 52.037 0.149 0.000 0.773 166 A CB -0.233 18.882 19.000 0.191 0.000 1.143 166 A HN 0.077 nan 8.150 nan 0.000 0.463 167 P HA 0.208 nan 4.420 nan 0.000 0.261 167 P C 1.256 178.609 177.300 0.088 0.000 1.173 167 P CA 2.380 65.534 63.100 0.089 0.000 0.760 167 P CB 0.692 32.434 31.700 0.070 0.000 0.783 168 G N 2.598 111.452 108.800 0.089 0.000 2.199 168 G HA2 -0.385 3.578 3.960 0.005 0.000 0.254 168 G HA3 -0.385 3.578 3.960 0.005 0.000 0.254 168 G C 1.235 176.201 174.900 0.110 0.000 0.982 168 G CA 0.201 45.352 45.100 0.085 0.000 0.632 168 G HN 0.697 nan 8.290 nan 0.000 0.529 169 C N -0.730 118.654 119.300 0.140 0.000 2.401 169 C HA 0.258 4.721 4.460 0.005 0.000 0.286 169 C C 2.332 177.478 174.990 0.261 0.000 1.332 169 C CA 1.232 60.361 59.018 0.185 0.000 1.795 169 C CB -1.042 26.815 27.740 0.196 0.000 1.922 169 C HN 0.313 nan 8.230 nan 0.000 0.520 170 L N 1.142 122.498 121.223 0.222 0.000 2.567 170 L HA 0.162 4.505 4.340 0.005 0.000 0.225 170 L C 1.886 178.888 176.870 0.220 0.000 1.119 170 L CA 1.213 56.222 54.840 0.283 0.000 0.871 170 L CB -0.825 41.345 42.059 0.185 0.000 1.036 170 L HN 0.228 nan 8.230 nan 0.000 0.459 171 D N 0.371 120.843 120.400 0.121 0.000 2.149 171 D HA -0.140 4.503 4.640 0.005 0.000 0.198 171 D C 2.098 178.369 176.300 -0.048 0.000 0.990 171 D CA 1.422 55.446 54.000 0.040 0.000 0.839 171 D CB 0.081 40.894 40.800 0.021 0.000 0.948 171 D HN 0.293 nan 8.370 nan 0.000 0.460 172 A N -0.518 122.207 122.820 -0.159 0.000 2.235 172 A HA 0.041 4.363 4.320 0.005 0.000 0.208 172 A C 0.089 177.194 177.584 -0.798 0.000 1.172 172 A CA 0.153 51.897 52.037 -0.488 0.000 0.786 172 A CB -0.384 18.215 19.000 -0.669 0.000 0.804 172 A HN 0.085 nan 8.150 nan 0.000 0.479 173 F N -0.252 119.705 119.950 0.012 0.000 2.564 173 F HA 0.321 4.847 4.527 -0.002 0.000 0.368 173 F C -1.699 174.109 175.800 0.013 0.000 1.127 173 F CA -2.318 55.688 58.000 0.009 0.000 1.170 173 F CB 1.456 40.464 39.000 0.014 0.000 1.397 173 F HN -0.015 nan 8.300 nan 0.000 0.493 174 P HA -0.199 nan 4.420 nan 0.000 0.216 174 P C 1.687 179.039 177.300 0.087 0.000 1.150 174 P CA 1.230 64.371 63.100 0.069 0.000 0.837 174 P CB 0.674 32.390 31.700 0.027 0.000 0.786 175 L N -0.911 120.369 121.223 0.096 0.000 2.027 175 L HA -0.077 4.266 4.340 0.005 0.000 0.206 175 L C 2.857 179.783 176.870 0.094 0.000 1.074 175 L CA 1.538 56.420 54.840 0.071 0.000 0.745 175 L CB -1.839 40.243 42.059 0.038 0.000 0.898 175 L HN -0.113 nan 8.230 nan 0.000 0.433 176 L N -1.583 119.704 121.223 0.107 0.000 2.046 176 L HA -0.214 4.129 4.340 0.005 0.000 0.208 176 L C 2.525 179.500 176.870 0.174 0.000 1.077 176 L CA 1.083 55.985 54.840 0.103 0.000 0.747 176 L CB -0.576 41.513 42.059 0.050 0.000 0.896 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 S N -0.012 115.780 115.700 0.154 0.000 2.353 177 S HA -0.210 4.263 4.470 0.005 0.000 0.222 177 S C 2.210 176.868 174.600 0.097 0.000 1.035 177 S CA 1.330 59.602 58.200 0.120 0.000 1.025 177 S CB -0.395 62.866 63.200 0.102 0.000 0.902 177 S HN 0.506 nan 8.310 nan 0.000 0.440 178 A N 0.629 123.503 122.820 0.090 0.000 1.908 178 A HA -0.163 4.160 4.320 0.005 0.000 0.218 178 A C 1.969 179.593 177.584 0.068 0.000 1.181 178 A CA 1.862 53.934 52.037 0.060 0.000 0.627 178 A CB -1.092 17.937 19.000 0.047 0.000 0.818 178 A HN 0.605 nan 8.150 nan 0.000 0.445 179 Y N 0.675 120.952 120.300 -0.037 0.000 2.128 179 Y HA -0.222 4.331 4.550 0.005 0.000 0.284 179 Y C 2.339 178.206 175.900 -0.055 0.000 1.154 179 Y CA 2.124 60.186 58.100 -0.064 0.000 1.149 179 Y CB -0.456 37.970 38.460 -0.057 0.000 0.976 179 Y HN 0.066 nan 8.280 nan 0.000 0.505 180 V N 0.233 120.170 119.914 0.040 0.000 2.295 180 V HA -0.286 3.836 4.120 0.005 0.000 0.246 180 V C 2.643 178.684 176.094 -0.088 0.000 1.049 180 V CA 2.039 64.304 62.300 -0.058 0.000 1.024 180 V CB -1.604 30.247 31.823 0.046 0.000 0.648 180 V HN 0.647 nan 8.190 nan 0.000 0.447 181 G N -0.619 108.159 108.800 -0.037 0.000 2.440 181 G HA2 -0.304 3.659 3.960 0.005 0.000 0.218 181 G HA3 -0.304 3.659 3.960 0.005 0.000 0.218 181 G C 1.723 176.581 174.900 -0.071 0.000 1.154 181 G CA 1.019 46.097 45.100 -0.037 0.000 0.767 181 G HN 0.426 nan 8.290 nan 0.000 0.552 182 R N -0.108 120.330 120.500 -0.103 0.000 2.070 182 R HA 0.068 4.410 4.340 0.005 0.000 0.232 182 R C 2.615 178.818 176.300 -0.162 0.000 1.138 182 R CA 1.164 57.185 56.100 -0.132 0.000 0.936 182 R CB -0.422 29.781 30.300 -0.163 0.000 0.839 182 R HN 0.372 nan 8.270 nan 0.000 0.429 183 L N 0.338 121.403 121.223 -0.264 0.000 2.083 183 L HA -0.132 4.211 4.340 0.005 0.000 0.209 183 L C 2.422 179.217 176.870 -0.124 0.000 1.083 183 L CA 1.268 55.965 54.840 -0.237 0.000 0.752 183 L CB -0.332 41.474 42.059 -0.422 0.000 0.899 183 L HN 0.250 nan 8.230 nan 0.000 0.433 184 S N 0.005 115.637 115.700 -0.114 0.000 2.442 184 S HA -0.095 4.377 4.470 0.005 0.000 0.236 184 S C 1.987 176.566 174.600 -0.034 0.000 1.007 184 S CA 1.042 59.206 58.200 -0.059 0.000 0.965 184 S CB -0.130 63.040 63.200 -0.050 0.000 0.773 184 S HN 0.495 nan 8.310 nan 0.000 0.504 185 A N 1.184 123.980 122.820 -0.041 0.000 2.169 185 A HA 0.146 4.469 4.320 0.005 0.000 0.212 185 A C 0.940 178.521 177.584 -0.006 0.000 1.153 185 A CA -0.045 51.979 52.037 -0.022 0.000 0.756 185 A CB -0.112 18.871 19.000 -0.028 0.000 0.813 185 A HN 0.344 nan 8.150 nan 0.000 0.471 186 R N 0.582 121.080 120.500 -0.003 0.000 2.480 186 R HA 0.111 4.453 4.340 0.005 0.000 0.303 186 R C -1.752 174.569 176.300 0.036 0.000 0.985 186 R CA -1.087 55.028 56.100 0.024 0.000 1.051 186 R CB 0.024 30.351 30.300 0.045 0.000 0.935 186 R HN 0.167 nan 8.270 nan 0.000 0.410 187 P HA -0.333 nan 4.420 nan 0.000 0.219 187 P C 0.504 177.837 177.300 0.055 0.000 1.159 187 P CA 1.711 64.835 63.100 0.039 0.000 0.944 187 P CB 0.182 31.904 31.700 0.037 0.000 0.792 188 K N -1.031 119.407 120.400 0.063 0.000 2.057 188 K HA -0.114 4.209 4.320 0.005 0.000 0.207 188 K C 2.243 178.909 176.600 0.111 0.000 1.049 188 K CA 1.087 57.423 56.287 0.081 0.000 0.931 188 K CB -0.841 31.700 32.500 0.069 0.000 0.714 188 K HN 0.139 nan 8.250 nan 0.000 0.440 189 L N 1.497 122.778 121.223 0.097 0.000 2.017 189 L HA -0.241 4.101 4.340 0.005 0.000 0.208 189 L C 2.654 179.588 176.870 0.105 0.000 1.073 189 L CA 1.516 56.425 54.840 0.116 0.000 0.745 189 L CB -0.285 41.832 42.059 0.097 0.000 0.894 189 L HN 0.198 nan 8.230 nan 0.000 0.432 190 K N -0.201 120.234 120.400 0.058 0.000 2.044 190 K HA -0.255 4.067 4.320 0.005 0.000 0.210 190 K C 1.966 178.588 176.600 0.037 0.000 1.049 190 K CA 1.731 58.035 56.287 0.028 0.000 0.927 190 K CB -0.167 32.346 32.500 0.021 0.000 0.713 190 K HN 0.386 nan 8.250 nan 0.000 0.443 191 A N 0.679 123.540 122.820 0.068 0.000 1.877 191 A HA -0.178 4.144 4.320 0.005 0.000 0.216 191 A C 2.039 179.681 177.584 0.096 0.000 1.186 191 A CA 1.543 53.623 52.037 0.073 0.000 0.620 191 A CB -0.888 18.163 19.000 0.085 0.000 0.822 191 A HN 0.547 nan 8.150 nan 0.000 0.443 192 F N 0.660 120.610 119.950 -0.001 0.000 2.102 192 F HA -0.133 4.397 4.527 0.004 0.000 0.298 192 F C 1.865 177.626 175.800 -0.066 0.000 1.105 192 F CA 1.754 59.759 58.000 0.008 0.000 1.239 192 F CB -0.324 38.696 39.000 0.033 0.000 0.991 192 F HN 0.130 nan 8.300 nan 0.000 0.474 193 L N -0.198 120.901 121.223 -0.207 0.000 2.265 193 L HA -0.154 4.189 4.340 0.005 0.000 0.215 193 L C 2.405 179.153 176.870 -0.204 0.000 1.117 193 L CA 1.003 55.543 54.840 -0.500 0.000 0.782 193 L CB -0.929 40.920 42.059 -0.349 0.000 0.914 193 L HN 0.289 nan 8.230 nan 0.000 0.441 194 A N -0.793 121.968 122.820 -0.098 0.000 2.238 194 A HA 0.084 4.407 4.320 0.005 0.000 0.210 194 A C 1.270 178.839 177.584 -0.025 0.000 1.179 194 A CA 0.256 52.277 52.037 -0.026 0.000 0.827 194 A CB -0.130 18.866 19.000 -0.008 0.000 0.856 194 A HN 0.382 nan 8.150 nan 0.000 0.488 195 S N -0.281 115.375 115.700 -0.073 0.000 2.592 195 S HA 0.345 4.818 4.470 0.005 0.000 0.271 195 S C -1.799 172.773 174.600 -0.048 0.000 1.326 195 S CA -0.870 57.293 58.200 -0.061 0.000 1.024 195 S CB 0.966 64.117 63.200 -0.081 0.000 0.921 195 S HN 0.035 nan 8.310 nan 0.000 0.527 196 P HA -0.103 nan 4.420 nan 0.000 0.218 196 P C 1.349 178.634 177.300 -0.026 0.000 1.148 196 P CA 1.133 64.222 63.100 -0.019 0.000 0.822 196 P CB 0.038 31.731 31.700 -0.012 0.000 0.784 197 E N -1.817 118.364 120.200 -0.031 0.000 2.130 197 E HA -0.251 4.102 4.350 0.005 0.000 0.196 197 E C 1.690 178.279 176.600 -0.018 0.000 0.998 197 E CA 1.144 57.541 56.400 -0.005 0.000 0.806 197 E CB -0.298 29.415 29.700 0.021 0.000 0.738 197 E HN 0.276 nan 8.360 nan 0.000 0.459 198 Y N -0.600 119.529 120.300 -0.285 0.000 2.284 198 Y HA 0.002 4.554 4.550 0.004 0.000 0.293 198 Y C 2.028 177.847 175.900 -0.135 0.000 1.140 198 Y CA 0.792 58.717 58.100 -0.290 0.000 1.153 198 Y CB -0.193 37.889 38.460 -0.630 0.000 1.114 198 Y HN -0.155 nan 8.280 nan 0.000 0.521 199 V N 1.674 121.593 119.914 0.008 0.000 2.380 199 V HA -0.335 3.788 4.120 0.005 0.000 0.251 199 V C 1.252 177.292 176.094 -0.090 0.000 1.063 199 V CA 2.247 64.529 62.300 -0.029 0.000 1.055 199 V CB -0.698 31.148 31.823 0.038 0.000 0.657 199 V HN 0.481 nan 8.190 nan 0.000 0.455 200 N N -0.114 118.544 118.700 -0.070 0.000 2.370 200 N HA 0.134 4.877 4.740 0.005 0.000 0.198 200 N C -0.111 175.360 175.510 -0.065 0.000 1.156 200 N CA 0.153 53.170 53.050 -0.055 0.000 0.839 200 N CB 0.277 38.747 38.487 -0.029 0.000 0.989 200 N HN 0.291 nan 8.380 nan 0.000 0.468 201 L N 2.301 123.458 121.223 -0.109 0.000 2.307 201 L HA 0.446 4.789 4.340 0.005 0.000 0.284 201 L C -2.038 174.764 176.870 -0.115 0.000 1.023 201 L CA -2.228 52.559 54.840 -0.089 0.000 0.810 201 L CB 1.482 43.495 42.059 -0.077 0.000 1.231 201 L HN -0.065 nan 8.230 nan 0.000 0.423 202 P HA 0.186 nan 4.420 nan 0.000 0.274 202 P C 1.036 178.307 177.300 -0.049 0.000 1.231 202 P CA -0.191 62.871 63.100 -0.064 0.000 0.790 202 P CB 1.181 32.852 31.700 -0.048 0.000 0.951 203 I N 0.979 121.523 120.570 -0.043 0.000 2.252 203 I HA -0.210 3.963 4.170 0.005 0.000 0.245 203 I C 0.888 177.050 176.117 0.075 0.000 1.102 203 I CA 1.591 62.895 61.300 0.007 0.000 1.385 203 I CB -0.371 37.647 38.000 0.031 0.000 1.064 203 I HN 0.457 nan 8.210 nan 0.000 0.414 204 N N -0.906 117.817 118.700 0.038 0.000 2.453 204 N HA 0.354 5.097 4.740 0.005 0.000 0.290 204 N C 0.654 176.186 175.510 0.035 0.000 1.250 204 N CA -0.122 52.967 53.050 0.066 0.000 0.815 204 N CB 1.328 39.764 38.487 -0.085 0.000 1.381 204 N HN -0.060 nan 8.380 nan 0.000 0.510 205 G N -0.346 108.531 108.800 0.128 0.000 2.623 205 G HA2 -0.166 3.797 3.960 0.005 0.000 0.214 205 G HA3 -0.166 3.797 3.960 0.005 0.000 0.214 205 G C 0.741 175.648 174.900 0.011 0.000 1.138 205 G CA 0.350 45.474 45.100 0.040 0.000 0.794 205 G HN 0.695 nan 8.290 nan 0.000 0.535 206 N N -0.163 118.528 118.700 -0.014 0.000 2.270 206 N HA 0.196 4.939 4.740 0.005 0.000 0.198 206 N C 1.444 176.860 175.510 -0.156 0.000 1.117 206 N CA 0.420 53.419 53.050 -0.086 0.000 0.845 206 N CB -0.038 38.380 38.487 -0.116 0.000 0.980 206 N HN 0.341 nan 8.380 nan 0.000 0.486 207 G N -0.055 108.654 108.800 -0.153 0.000 2.162 207 G HA2 -0.314 3.649 3.960 0.005 0.000 0.260 207 G HA3 -0.314 3.649 3.960 0.005 0.000 0.260 207 G C -0.253 174.508 174.900 -0.232 0.000 0.976 207 G CA 0.449 45.454 45.100 -0.159 0.000 0.655 207 G HN 0.508 nan 8.290 nan 0.000 0.533 208 K N 0.183 120.387 120.400 -0.327 0.000 2.123 208 K HA 0.696 5.019 4.320 0.005 0.000 0.248 208 K C 0.480 176.886 176.600 -0.323 0.000 0.969 208 K CA -0.269 55.734 56.287 -0.474 0.000 0.882 208 K CB 1.202 33.265 32.500 -0.728 0.000 1.080 208 K HN 0.651 nan 8.250 nan 0.000 0.441 209 Q N 0.000 119.650 119.800 -0.250 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 209 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481