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 1wnh_1_A DATA FIRST_RESID -2 DATA SEQUENCE AFTMEIPPTH YAASRAASVA ENCINYQQGT PHKLFLVQTV QQASKEDIPG DATA SEQUENCE RGHKYHLKFS VEEIIQKQVT VNCTAEVLYP QMGQGSAPEV NFTFEGEIGK DATA SEQUENCE NPDEEDNTFY QSLMSLKRPL EAQDIPDNFG NVSPQMKPVQ HLAWVACGYV DATA SEQUENCE MWQNSTEDTW YKMLKIQTVK QVQRNDDFIE LDYTILLHDI ASQEIIPWQM DATA SEQUENCE QVLWHPQYGT KVKHNSRLPK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.643 177.584 0.098 0.000 1.274 -2 A CA 0.000 52.083 52.037 0.077 0.000 0.836 -2 A CB 0.000 19.051 19.000 0.086 0.000 0.831 -1 F N 4.014 123.933 119.950 -0.051 0.000 2.464 -1 F HA 0.548 5.075 4.527 0.000 0.000 0.353 -1 F C 0.546 176.275 175.800 -0.118 0.000 1.191 -1 F CA 0.542 58.498 58.000 -0.073 0.000 1.147 -1 F CB 0.397 39.362 39.000 -0.058 0.000 1.294 -1 F HN 0.492 nan 8.300 nan 0.000 0.583 0 T N 4.012 118.277 114.554 -0.483 0.000 2.885 0 T HA 0.516 4.866 4.350 0.001 0.000 0.285 0 T C -0.521 173.792 174.700 -0.643 0.000 1.019 0 T CA -1.031 60.713 62.100 -0.593 0.000 1.010 0 T CB 1.671 70.223 68.868 -0.528 0.000 1.022 0 T HN 0.667 nan 8.240 nan 0.000 0.466 1 M N 2.847 122.097 119.600 -0.583 0.000 2.149 1 M HA 0.384 4.864 4.480 0.001 0.000 0.342 1 M C -0.406 175.706 176.300 -0.312 0.000 1.068 1 M CA -0.571 54.462 55.300 -0.445 0.000 0.991 1 M CB 0.988 33.328 32.600 -0.433 0.000 1.596 1 M HN 0.637 nan 8.290 nan 0.000 0.439 2 E N 5.583 125.646 120.200 -0.229 0.000 2.384 2 E HA 0.282 4.633 4.350 0.001 0.000 0.266 2 E C -0.541 175.965 176.600 -0.157 0.000 1.012 2 E CA 0.129 56.431 56.400 -0.164 0.000 0.901 2 E CB 0.817 30.450 29.700 -0.112 0.000 0.967 2 E HN 0.765 nan 8.360 nan 0.000 0.435 3 I N -1.030 119.456 120.570 -0.140 0.000 2.892 3 I HA 0.563 4.734 4.170 0.001 0.000 0.306 3 I C -2.587 173.486 176.117 -0.074 0.000 1.078 3 I CA -3.090 58.116 61.300 -0.156 0.000 1.032 3 I CB 2.069 39.901 38.000 -0.279 0.000 1.229 3 I HN 0.048 nan 8.210 nan 0.000 0.435 4 P HA 0.197 nan 4.420 nan 0.000 0.264 4 P C -2.215 175.107 177.300 0.036 0.000 1.193 4 P CA -0.818 62.297 63.100 0.025 0.000 0.763 4 P CB 0.104 31.846 31.700 0.070 0.000 0.810 5 P HA -0.162 nan 4.420 nan 0.000 0.219 5 P C 1.025 178.343 177.300 0.031 0.000 1.146 5 P CA 1.634 64.753 63.100 0.032 0.000 0.808 5 P CB -0.288 31.436 31.700 0.039 0.000 0.779 6 T N -5.922 108.658 114.554 0.043 0.000 3.122 6 T HA -0.001 4.349 4.350 0.001 0.000 0.250 6 T C 0.778 175.504 174.700 0.044 0.000 1.067 6 T CA -0.291 61.835 62.100 0.042 0.000 0.966 6 T CB -0.918 67.978 68.868 0.047 0.000 1.002 6 T HN 0.137 nan 8.240 nan 0.000 0.542 7 H N 1.594 120.628 119.070 -0.060 0.000 2.897 7 H HA -0.000 4.556 4.556 0.000 0.000 0.347 7 H C 1.265 176.493 175.328 -0.167 0.000 1.068 7 H CA 0.195 56.177 56.048 -0.111 0.000 1.426 7 H CB 0.537 30.188 29.762 -0.185 0.000 1.410 7 H HN 0.480 nan 8.280 nan 0.000 0.597 8 Y N 3.268 123.393 120.300 -0.291 0.000 2.256 8 Y HA -0.154 4.397 4.550 0.001 0.000 0.288 8 Y C 2.086 177.880 175.900 -0.177 0.000 1.155 8 Y CA 1.116 59.091 58.100 -0.208 0.000 1.203 8 Y CB -0.885 37.461 38.460 -0.189 0.000 0.980 8 Y HN 0.505 nan 8.280 nan 0.000 0.530 9 A N 1.319 123.893 122.820 -0.409 0.000 1.930 9 A HA 0.042 4.363 4.320 0.001 0.000 0.217 9 A C 2.499 179.831 177.584 -0.421 0.000 1.175 9 A CA 1.703 53.513 52.037 -0.378 0.000 0.627 9 A CB -1.312 17.503 19.000 -0.309 0.000 0.815 9 A HN 0.673 nan 8.150 nan 0.000 0.443 10 A N -0.513 122.167 122.820 -0.233 0.000 1.898 10 A HA -0.032 4.289 4.320 0.001 0.000 0.216 10 A C 2.437 179.834 177.584 -0.311 0.000 1.181 10 A CA 1.940 53.854 52.037 -0.204 0.000 0.620 10 A CB -0.842 18.117 19.000 -0.068 0.000 0.819 10 A HN 0.433 nan 8.150 nan 0.000 0.442 11 S N -0.237 115.244 115.700 -0.364 0.000 2.359 11 S HA -0.181 4.289 4.470 0.001 0.000 0.224 11 S C 2.079 176.136 174.600 -0.905 0.000 1.035 11 S CA 1.583 59.445 58.200 -0.563 0.000 1.018 11 S CB -0.329 62.472 63.200 -0.665 0.000 0.876 11 S HN 0.613 nan 8.310 nan 0.000 0.448 12 R N 1.138 121.036 120.500 -1.003 0.000 2.096 12 R HA 0.023 4.363 4.340 0.001 0.000 0.235 12 R C 2.553 178.558 176.300 -0.492 0.000 1.127 12 R CA 1.230 56.765 56.100 -0.942 0.000 0.968 12 R CB -0.457 29.487 30.300 -0.594 0.000 0.861 12 R HN 0.407 nan 8.270 nan 0.000 0.440 13 A N 1.202 123.767 122.820 -0.424 0.000 1.898 13 A HA -0.033 4.288 4.320 0.001 0.000 0.216 13 A C 2.352 179.760 177.584 -0.294 0.000 1.181 13 A CA 1.448 53.311 52.037 -0.291 0.000 0.620 13 A CB -0.546 18.218 19.000 -0.392 0.000 0.819 13 A HN 0.372 nan 8.150 nan 0.000 0.442 14 A N -0.838 121.760 122.820 -0.370 0.000 1.972 14 A HA -0.085 4.236 4.320 0.001 0.000 0.219 14 A C 2.436 179.737 177.584 -0.472 0.000 1.169 14 A CA 2.046 53.768 52.037 -0.526 0.000 0.635 14 A CB -0.808 17.814 19.000 -0.630 0.000 0.810 14 A HN 0.522 nan 8.150 nan 0.000 0.446 15 S N -0.703 114.791 115.700 -0.344 0.000 2.383 15 S HA -0.105 4.366 4.470 0.001 0.000 0.227 15 S C 1.887 176.416 174.600 -0.118 0.000 1.026 15 S CA 1.468 59.575 58.200 -0.154 0.000 0.981 15 S CB -0.411 62.782 63.200 -0.011 0.000 0.818 15 S HN 0.297 nan 8.310 nan 0.000 0.472 16 V N 2.086 121.910 119.914 -0.149 0.000 2.343 16 V HA -0.126 3.994 4.120 0.001 0.000 0.247 16 V C 2.836 178.787 176.094 -0.239 0.000 1.051 16 V CA 1.735 63.959 62.300 -0.126 0.000 1.036 16 V CB -1.303 30.430 31.823 -0.149 0.000 0.654 16 V HN 0.597 nan 8.190 nan 0.000 0.451 17 A N -0.541 122.124 122.820 -0.258 0.000 1.902 17 A HA -0.281 4.039 4.320 0.001 0.000 0.217 17 A C 2.305 179.726 177.584 -0.270 0.000 1.181 17 A CA 2.009 53.895 52.037 -0.252 0.000 0.623 17 A CB -0.522 18.435 19.000 -0.072 0.000 0.818 17 A HN 0.617 nan 8.150 nan 0.000 0.443 18 E N 0.135 120.200 120.200 -0.225 0.000 2.077 18 E HA -0.234 4.116 4.350 0.001 0.000 0.193 18 E C 1.822 178.389 176.600 -0.055 0.000 0.989 18 E CA 1.479 57.805 56.400 -0.123 0.000 0.800 18 E CB -0.283 29.366 29.700 -0.085 0.000 0.746 18 E HN 0.804 nan 8.360 nan 0.000 0.452 19 N N -0.365 118.308 118.700 -0.045 0.000 2.069 19 N HA -0.181 4.559 4.740 0.001 0.000 0.191 19 N C 2.053 177.594 175.510 0.051 0.000 1.031 19 N CA 1.477 54.552 53.050 0.042 0.000 0.852 19 N CB -0.181 38.351 38.487 0.075 0.000 1.018 19 N HN 0.229 nan 8.380 nan 0.000 0.423 20 C N 0.676 119.867 119.300 -0.181 0.000 2.453 20 C HA -0.020 4.441 4.460 0.001 0.000 0.277 20 C C 2.608 177.545 174.990 -0.089 0.000 1.262 20 C CA 0.218 59.062 59.018 -0.290 0.000 1.718 20 C CB -0.977 26.282 27.740 -0.801 0.000 2.031 20 C HN 0.424 nan 8.230 nan 0.000 0.480 21 I N 1.459 121.824 120.570 -0.341 0.000 2.208 21 I HA -0.231 3.940 4.170 0.001 0.000 0.245 21 I C 2.250 178.413 176.117 0.076 0.000 1.097 21 I CA 1.467 62.509 61.300 -0.429 0.000 1.363 21 I CB -0.522 37.118 38.000 -0.599 0.000 1.051 21 I HN 0.432 nan 8.210 nan 0.000 0.413 22 N N -0.081 118.724 118.700 0.175 0.000 2.188 22 N HA -0.217 4.524 4.740 0.001 0.000 0.184 22 N C 1.825 177.538 175.510 0.339 0.000 1.018 22 N CA 1.214 54.447 53.050 0.305 0.000 0.858 22 N CB -0.380 38.270 38.487 0.272 0.000 0.989 22 N HN 0.360 nan 8.380 nan 0.000 0.426 23 Y N 1.924 122.358 120.300 0.224 0.000 2.242 23 Y HA -0.086 4.465 4.550 0.001 0.000 0.291 23 Y C 2.135 178.206 175.900 0.286 0.000 1.137 23 Y CA 1.576 59.844 58.100 0.280 0.000 1.181 23 Y CB -0.101 38.596 38.460 0.396 0.000 0.989 23 Y HN 0.119 nan 8.280 nan 0.000 0.527 24 Q N -1.195 118.752 119.800 0.245 0.000 2.212 24 Q HA -0.070 4.271 4.340 0.001 0.000 0.199 24 Q C 1.467 177.592 176.000 0.210 0.000 0.950 24 Q CA 0.996 56.901 55.803 0.170 0.000 0.863 24 Q CB 0.234 29.156 28.738 0.307 0.000 0.944 24 Q HN 0.446 nan 8.270 nan 0.000 0.465 25 Q N -0.864 119.110 119.800 0.290 0.000 2.214 25 Q HA 0.198 4.538 4.340 0.001 0.000 0.229 25 Q C 0.465 176.682 176.000 0.362 0.000 0.835 25 Q CA 0.189 56.201 55.803 0.348 0.000 0.953 25 Q CB 1.341 30.347 28.738 0.447 0.000 1.131 25 Q HN 0.179 nan 8.270 nan 0.000 0.501 26 G N 1.222 110.207 108.800 0.308 0.000 2.537 26 G HA2 0.458 4.419 3.960 0.001 0.000 0.273 26 G HA3 0.458 4.419 3.960 0.001 0.000 0.273 26 G C -0.110 174.892 174.900 0.170 0.000 1.189 26 G CA 0.278 45.502 45.100 0.208 0.000 0.881 26 G HN 0.124 nan 8.290 nan 0.000 0.535 27 T N -2.492 112.119 114.554 0.094 0.000 2.787 27 T HA 0.517 4.867 4.350 0.001 0.000 0.297 27 T C -2.425 172.248 174.700 -0.045 0.000 1.221 27 T CA -1.255 60.920 62.100 0.125 0.000 1.006 27 T CB 1.800 70.808 68.868 0.234 0.000 1.328 27 T HN 0.110 nan 8.240 nan 0.000 0.509 28 P HA -0.004 nan 4.420 nan 0.000 0.222 28 P C 0.224 177.179 177.300 -0.576 0.000 1.142 28 P CA 1.284 64.119 63.100 -0.442 0.000 0.788 28 P CB -0.130 31.150 31.700 -0.700 0.000 0.767 29 H N -2.495 116.502 119.070 -0.122 0.000 2.575 29 H HA 0.348 4.904 4.556 0.001 0.000 0.256 29 H C 0.077 175.295 175.328 -0.184 0.000 1.162 29 H CA -0.276 55.691 56.048 -0.134 0.000 0.969 29 H CB 0.376 30.096 29.762 -0.071 0.000 1.796 29 H HN -0.090 nan 8.280 nan 0.000 0.607 30 K N 1.509 121.803 120.400 -0.177 0.000 2.619 30 K HA 0.404 4.724 4.320 0.001 0.000 0.251 30 K C -2.188 174.196 176.600 -0.360 0.000 0.987 30 K CA -0.854 55.272 56.287 -0.268 0.000 0.844 30 K CB 1.490 33.898 32.500 -0.153 0.000 1.237 30 K HN 0.057 nan 8.250 nan 0.000 0.447 31 L N 4.609 125.514 121.223 -0.529 0.000 2.445 31 L HA 0.603 4.943 4.340 0.001 0.000 0.262 31 L C -1.873 174.677 176.870 -0.532 0.000 0.974 31 L CA -0.352 54.241 54.840 -0.411 0.000 0.822 31 L CB 1.573 43.439 42.059 -0.323 0.000 1.339 31 L HN 0.528 nan 8.230 nan 0.000 0.409 32 F N 4.636 124.587 119.950 0.002 0.000 2.450 32 F HA 0.719 5.246 4.527 0.001 0.000 0.332 32 F C -0.460 175.363 175.800 0.038 0.000 1.093 32 F CA -0.624 57.389 58.000 0.021 0.000 1.003 32 F CB 1.821 40.853 39.000 0.055 0.000 1.151 32 F HN 0.276 nan 8.300 nan 0.000 0.474 33 L N 3.043 124.402 121.223 0.227 0.000 2.409 33 L HA 0.612 4.952 4.340 0.001 0.000 0.272 33 L C -0.973 175.990 176.870 0.155 0.000 0.980 33 L CA -0.718 54.212 54.840 0.150 0.000 0.826 33 L CB 1.797 43.908 42.059 0.085 0.000 1.268 33 L HN 0.357 nan 8.230 nan 0.000 0.407 34 V N 5.174 125.148 119.914 0.100 0.000 2.617 34 V HA -0.014 4.107 4.120 0.001 0.000 0.304 34 V C 1.006 177.158 176.094 0.096 0.000 1.040 34 V CA 0.747 63.091 62.300 0.073 0.000 1.149 34 V CB 0.921 32.670 31.823 -0.123 0.000 0.914 34 V HN 1.018 nan 8.190 nan 0.000 0.487 35 Q N 3.450 123.331 119.800 0.135 0.000 2.240 35 Q HA 0.111 4.452 4.340 0.001 0.000 0.194 35 Q C 0.153 176.211 176.000 0.097 0.000 0.982 35 Q CA 0.783 56.650 55.803 0.106 0.000 0.842 35 Q CB 0.750 29.553 28.738 0.109 0.000 0.941 35 Q HN 0.791 nan 8.270 nan 0.000 0.516 36 T N 0.833 115.461 114.554 0.124 0.000 2.921 36 T HA 0.451 4.802 4.350 0.001 0.000 0.297 36 T C -1.274 173.515 174.700 0.148 0.000 1.013 36 T CA -0.608 61.557 62.100 0.108 0.000 0.990 36 T CB 2.047 70.969 68.868 0.089 0.000 1.023 36 T HN 0.031 nan 8.240 nan 0.000 0.447 37 V N 4.127 124.109 119.914 0.112 0.000 2.432 37 V HA 0.162 4.282 4.120 0.001 0.000 0.271 37 V C 0.877 177.038 176.094 0.112 0.000 1.046 37 V CA 0.012 62.397 62.300 0.141 0.000 0.945 37 V CB 1.198 33.057 31.823 0.060 0.000 0.992 37 V HN 0.914 nan 8.190 nan 0.000 0.471 38 Q N 2.415 122.290 119.800 0.124 0.000 2.349 38 Q HA 0.181 4.522 4.340 0.001 0.000 0.209 38 Q C 0.686 176.721 176.000 0.059 0.000 0.920 38 Q CA 0.442 56.291 55.803 0.077 0.000 0.901 38 Q CB 0.595 29.371 28.738 0.064 0.000 1.021 38 Q HN 0.703 nan 8.270 nan 0.000 0.519 39 Q N -0.219 119.623 119.800 0.071 0.000 2.391 39 Q HA 0.686 5.027 4.340 0.001 0.000 0.279 39 Q C -2.096 173.943 176.000 0.065 0.000 1.028 39 Q CA -0.577 55.255 55.803 0.049 0.000 0.836 39 Q CB 2.415 31.174 28.738 0.034 0.000 1.414 39 Q HN 0.073 nan 8.270 nan 0.000 0.397 40 A N 1.669 124.511 122.820 0.037 0.000 2.547 40 A HA 0.788 5.108 4.320 0.001 0.000 0.297 40 A C -1.333 176.246 177.584 -0.009 0.000 1.056 40 A CA 0.080 52.148 52.037 0.052 0.000 0.688 40 A CB 1.628 20.660 19.000 0.053 0.000 1.282 40 A HN 0.938 nan 8.150 nan 0.000 0.400 41 S N 0.932 116.622 115.700 -0.018 0.000 2.556 41 S HA 0.802 5.272 4.470 0.001 0.000 0.271 41 S C -0.993 173.470 174.600 -0.228 0.000 1.135 41 S CA -0.757 57.342 58.200 -0.168 0.000 0.858 41 S CB 1.907 64.951 63.200 -0.260 0.000 1.114 41 S HN 0.954 nan 8.310 nan 0.000 0.468 42 K N 0.572 120.740 120.400 -0.387 0.000 2.324 42 K HA 0.494 4.814 4.320 0.001 0.000 0.253 42 K C -1.418 174.876 176.600 -0.510 0.000 0.932 42 K CA -0.328 55.607 56.287 -0.587 0.000 0.799 42 K CB 1.668 33.785 32.500 -0.639 0.000 1.154 42 K HN 0.822 nan 8.250 nan 0.000 0.425 43 E N 3.554 123.494 120.200 -0.432 0.000 2.241 43 E HA 0.092 4.442 4.350 0.001 0.000 0.263 43 E C -1.712 174.791 176.600 -0.161 0.000 0.882 43 E CA -0.733 55.498 56.400 -0.281 0.000 0.769 43 E CB 1.447 31.046 29.700 -0.168 0.000 1.185 43 E HN 0.643 nan 8.360 nan 0.000 0.415 44 D N 4.603 124.931 120.400 -0.120 0.000 2.312 44 D HA 0.220 4.860 4.640 0.001 0.000 0.252 44 D C -0.672 175.678 176.300 0.083 0.000 1.150 44 D CA -0.059 53.955 54.000 0.024 0.000 0.870 44 D CB 0.535 41.342 40.800 0.012 0.000 1.153 44 D HN 0.386 nan 8.370 nan 0.000 0.457 45 I N 5.550 126.193 120.570 0.121 0.000 2.382 45 I HA 0.263 4.434 4.170 0.001 0.000 0.285 45 I C -2.075 174.092 176.117 0.083 0.000 1.007 45 I CA -2.401 58.953 61.300 0.091 0.000 1.142 45 I CB 1.824 39.874 38.000 0.084 0.000 1.289 45 I HN 0.263 nan 8.210 nan 0.000 0.453 46 P HA -0.036 nan 4.420 nan 0.000 0.260 46 P C 0.964 178.290 177.300 0.044 0.000 1.172 46 P CA 0.812 63.944 63.100 0.054 0.000 0.760 46 P CB 0.424 32.151 31.700 0.044 0.000 0.773 47 G N 3.260 112.083 108.800 0.037 0.000 2.186 47 G HA2 -0.343 3.617 3.960 0.001 0.000 0.266 47 G HA3 -0.343 3.617 3.960 0.001 0.000 0.266 47 G C 1.063 175.982 174.900 0.030 0.000 0.982 47 G CA 0.364 45.481 45.100 0.029 0.000 0.670 47 G HN 0.579 nan 8.290 nan 0.000 0.533 48 R N -1.044 119.480 120.500 0.039 0.000 2.383 48 R HA 0.464 4.804 4.340 0.001 0.000 0.205 48 R C 1.336 177.663 176.300 0.045 0.000 0.875 48 R CA 0.880 57.005 56.100 0.043 0.000 1.039 48 R CB 0.948 31.279 30.300 0.052 0.000 1.267 48 R HN 1.256 nan 8.270 nan 0.000 0.635 49 G N 0.208 109.033 108.800 0.041 0.000 2.250 49 G HA2 -0.092 3.868 3.960 0.001 0.000 0.252 49 G HA3 -0.092 3.868 3.960 0.001 0.000 0.252 49 G C -1.535 173.434 174.900 0.115 0.000 1.325 49 G CA -0.903 44.196 45.100 -0.002 0.000 1.091 49 G HN 0.302 nan 8.290 nan 0.000 0.476 50 H N 0.474 119.615 119.070 0.119 0.000 2.505 50 H HA 0.599 5.156 4.556 0.001 0.000 0.338 50 H C -0.176 175.206 175.328 0.090 0.000 1.057 50 H CA -0.651 55.422 56.048 0.041 0.000 1.202 50 H CB 2.105 31.881 29.762 0.024 0.000 1.466 50 H HN 0.489 nan 8.280 nan 0.000 0.499 51 K N 3.740 124.190 120.400 0.083 0.000 2.206 51 K HA 0.273 4.594 4.320 0.001 0.000 0.264 51 K C -1.501 175.096 176.600 -0.006 0.000 0.967 51 K CA -0.653 55.703 56.287 0.117 0.000 0.844 51 K CB 0.881 33.462 32.500 0.135 0.000 1.099 51 K HN 0.514 nan 8.250 nan 0.000 0.441 52 Y N 2.544 122.960 120.300 0.194 0.000 2.341 52 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 52 Y C 0.046 176.087 175.900 0.235 0.000 1.014 52 Y CA -0.562 57.644 58.100 0.176 0.000 1.111 52 Y CB 1.431 39.961 38.460 0.117 0.000 1.194 52 Y HN 0.503 nan 8.280 nan 0.000 0.462 53 H N 4.676 123.798 119.070 0.088 0.000 2.459 53 H HA 0.632 5.188 4.556 0.001 0.000 0.332 53 H C -0.978 174.399 175.328 0.081 0.000 1.094 53 H CA -0.855 55.225 56.048 0.054 0.000 1.224 53 H CB 1.579 31.339 29.762 -0.003 0.000 1.449 53 H HN 0.477 nan 8.280 nan 0.000 0.484 54 L N 2.523 123.865 121.223 0.199 0.000 2.393 54 L HA 0.486 4.826 4.340 0.001 0.000 0.260 54 L C -0.659 176.288 176.870 0.129 0.000 1.002 54 L CA -0.878 54.085 54.840 0.205 0.000 0.818 54 L CB 2.650 44.904 42.059 0.324 0.000 1.369 54 L HN 0.438 nan 8.230 nan 0.000 0.412 55 K N 2.525 123.001 120.400 0.127 0.000 2.471 55 K HA 0.737 5.057 4.320 0.001 0.000 0.252 55 K C -1.609 175.056 176.600 0.109 0.000 0.938 55 K CA -0.514 55.765 56.287 -0.013 0.000 0.796 55 K CB 2.360 34.855 32.500 -0.008 0.000 1.161 55 K HN 0.460 nan 8.250 nan 0.000 0.425 56 F N -1.516 118.439 119.950 0.008 0.000 2.693 56 F HA 0.486 5.013 4.527 0.001 0.000 0.309 56 F C -0.573 175.244 175.800 0.028 0.000 1.129 56 F CA -1.178 56.830 58.000 0.014 0.000 0.948 56 F CB 0.863 39.864 39.000 0.002 0.000 1.315 56 F HN 0.333 nan 8.300 nan 0.000 0.447 57 S N 1.042 116.893 115.700 0.251 0.000 2.617 57 S HA 0.878 5.348 4.470 0.001 0.000 0.283 57 S C -0.588 174.190 174.600 0.297 0.000 1.189 57 S CA -0.198 58.106 58.200 0.174 0.000 1.036 57 S CB 1.575 64.847 63.200 0.119 0.000 1.014 57 S HN 1.581 nan 8.310 nan 0.000 0.522 58 V N -0.798 119.258 119.914 0.236 0.000 2.876 58 V HA 0.835 4.955 4.120 0.001 0.000 0.312 58 V C -0.809 175.420 176.094 0.225 0.000 1.085 58 V CA -1.103 61.359 62.300 0.271 0.000 0.945 58 V CB 1.434 33.446 31.823 0.315 0.000 1.017 58 V HN 1.125 nan 8.190 nan 0.000 0.428 59 E N 1.462 121.794 120.200 0.219 0.000 2.238 59 E HA 0.527 4.877 4.350 0.001 0.000 0.267 59 E C -0.930 175.754 176.600 0.140 0.000 0.887 59 E CA -0.741 55.753 56.400 0.156 0.000 0.769 59 E CB 2.555 32.303 29.700 0.080 0.000 1.187 59 E HN 0.692 nan 8.360 nan 0.000 0.416 60 E N 3.940 124.161 120.200 0.034 0.000 2.180 60 E HA 0.086 4.436 4.350 0.001 0.000 0.283 60 E C 0.534 177.017 176.600 -0.196 0.000 1.061 60 E CA -0.305 55.930 56.400 -0.276 0.000 0.861 60 E CB 0.878 30.369 29.700 -0.349 0.000 1.056 60 E HN 0.779 nan 8.360 nan 0.000 0.407 61 I N 2.390 122.823 120.570 -0.228 0.000 3.603 61 I HA 0.072 4.243 4.170 0.001 0.000 0.297 61 I C 1.350 177.352 176.117 -0.193 0.000 1.269 61 I CA 0.027 61.225 61.300 -0.170 0.000 1.361 61 I CB 0.138 38.052 38.000 -0.144 0.000 1.063 61 I HN 0.331 nan 8.210 nan 0.000 0.448 62 I N 1.021 121.434 120.570 -0.261 0.000 2.296 62 I HA -0.110 4.061 4.170 0.001 0.000 0.242 62 I C 2.413 178.455 176.117 -0.125 0.000 1.087 62 I CA 0.852 62.016 61.300 -0.226 0.000 1.393 62 I CB -0.330 37.476 38.000 -0.323 0.000 1.093 62 I HN 0.236 nan 8.210 nan 0.000 0.421 63 Q N 1.110 120.836 119.800 -0.124 0.000 2.269 63 Q HA -0.044 4.297 4.340 0.001 0.000 0.201 63 Q C 0.565 176.525 176.000 -0.067 0.000 0.946 63 Q CA 0.460 56.216 55.803 -0.078 0.000 0.877 63 Q CB -0.078 28.616 28.738 -0.074 0.000 0.963 63 Q HN 0.402 nan 8.270 nan 0.000 0.472 64 K N 0.039 120.390 120.400 -0.082 0.000 3.160 64 K HA -0.191 4.129 4.320 0.001 0.000 0.280 64 K C 0.695 177.272 176.600 -0.037 0.000 1.154 64 K CA 0.574 56.827 56.287 -0.057 0.000 0.822 64 K CB -0.715 31.758 32.500 -0.045 0.000 1.239 64 K HN 0.139 nan 8.250 nan 0.000 0.489 65 Q N -0.558 119.219 119.800 -0.039 0.000 2.350 65 Q HA 0.173 4.514 4.340 0.001 0.000 0.225 65 Q C 0.505 176.497 176.000 -0.012 0.000 0.878 65 Q CA 0.471 56.260 55.803 -0.023 0.000 0.935 65 Q CB 1.281 30.005 28.738 -0.024 0.000 1.099 65 Q HN 0.262 nan 8.270 nan 0.000 0.527 66 V N 0.647 120.555 119.914 -0.010 0.000 2.735 66 V HA 0.628 4.748 4.120 0.001 0.000 0.310 66 V C -1.270 174.847 176.094 0.039 0.000 1.061 66 V CA -0.222 62.086 62.300 0.012 0.000 0.913 66 V CB 2.234 34.067 31.823 0.018 0.000 1.005 66 V HN 0.052 nan 8.190 nan 0.000 0.428 67 T N 5.837 120.413 114.554 0.037 0.000 2.879 67 T HA 0.688 5.038 4.350 0.001 0.000 0.290 67 T C -0.833 173.889 174.700 0.037 0.000 0.993 67 T CA -0.361 61.772 62.100 0.055 0.000 0.975 67 T CB 1.391 70.287 68.868 0.046 0.000 0.981 67 T HN 1.127 nan 8.240 nan 0.000 0.439 68 V N 0.945 120.883 119.914 0.040 0.000 3.007 68 V HA 0.729 4.849 4.120 0.001 0.000 0.311 68 V C -0.844 175.271 176.094 0.036 0.000 1.120 68 V CA -1.265 61.043 62.300 0.014 0.000 0.980 68 V CB 2.235 34.024 31.823 -0.057 0.000 1.033 68 V HN 0.657 nan 8.190 nan 0.000 0.429 69 N N 0.828 119.542 118.700 0.023 0.000 2.518 69 N HA 0.574 5.315 4.740 0.001 0.000 0.283 69 N C -0.734 174.745 175.510 -0.052 0.000 1.119 69 N CA -0.063 52.974 53.050 -0.021 0.000 0.983 69 N CB 1.546 40.020 38.487 -0.022 0.000 1.139 69 N HN 1.052 nan 8.380 nan 0.000 0.465 70 C N 0.850 119.986 119.300 -0.274 0.000 2.707 70 C HA 0.717 5.177 4.460 0.001 0.000 0.313 70 C C 0.079 174.722 174.990 -0.577 0.000 1.209 70 C CA -0.315 58.427 59.018 -0.460 0.000 1.635 70 C CB 1.584 28.819 27.740 -0.842 0.000 2.206 70 C HN 0.709 nan 8.230 nan 0.000 0.485 71 T N 2.460 116.771 114.554 -0.406 0.000 2.861 71 T HA 0.805 5.156 4.350 0.001 0.000 0.287 71 T C -0.678 173.897 174.700 -0.208 0.000 1.003 71 T CA 0.123 62.058 62.100 -0.274 0.000 0.977 71 T CB 1.157 69.934 68.868 -0.152 0.000 0.996 71 T HN 1.498 nan 8.240 nan 0.000 0.448 72 A N 3.757 126.521 122.820 -0.094 0.000 2.594 72 A HA 0.839 5.159 4.320 0.001 0.000 0.291 72 A C -1.369 176.216 177.584 0.002 0.000 1.105 72 A CA -0.795 51.245 52.037 0.005 0.000 0.694 72 A CB 1.585 20.676 19.000 0.151 0.000 1.291 72 A HN 0.758 nan 8.150 nan 0.000 0.410 73 E N 0.106 120.283 120.200 -0.038 0.000 2.256 73 E HA 0.554 4.904 4.350 0.001 0.000 0.268 73 E C -1.659 174.919 176.600 -0.037 0.000 0.877 73 E CA -0.739 55.615 56.400 -0.077 0.000 0.757 73 E CB 2.546 32.114 29.700 -0.221 0.000 1.183 73 E HN 0.339 nan 8.360 nan 0.000 0.418 74 V N 3.509 123.430 119.914 0.012 0.000 2.483 74 V HA 0.293 4.413 4.120 0.001 0.000 0.297 74 V C -0.977 175.120 176.094 0.005 0.000 1.027 74 V CA -0.818 61.438 62.300 -0.074 0.000 0.855 74 V CB 1.601 33.317 31.823 -0.179 0.000 0.995 74 V HN 0.479 nan 8.190 nan 0.000 0.424 75 L N 6.449 127.653 121.223 -0.032 0.000 2.276 75 L HA 0.609 4.949 4.340 0.001 0.000 0.286 75 L C -1.145 175.758 176.870 0.054 0.000 1.024 75 L CA -0.108 54.777 54.840 0.075 0.000 0.826 75 L CB 0.804 42.905 42.059 0.070 0.000 1.211 75 L HN 0.538 nan 8.230 nan 0.000 0.422 76 Y N 6.239 126.644 120.300 0.174 0.000 2.326 76 Y HA 0.521 5.072 4.550 0.001 0.000 0.337 76 Y C -1.964 173.972 175.900 0.060 0.000 1.023 76 Y CA -2.023 56.154 58.100 0.128 0.000 1.143 76 Y CB 0.775 39.327 38.460 0.153 0.000 1.183 76 Y HN 0.577 nan 8.280 nan 0.000 0.485 77 P HA -0.021 nan 4.420 nan 0.000 0.272 77 P C -0.624 176.699 177.300 0.038 0.000 1.240 77 P CA -0.567 62.587 63.100 0.091 0.000 0.791 77 P CB 0.527 32.273 31.700 0.078 0.000 0.978 78 Q N 1.178 120.972 119.800 -0.009 0.000 2.310 78 Q HA -0.058 4.282 4.340 0.001 0.000 0.315 78 Q C -0.136 175.847 176.000 -0.027 0.000 1.081 78 Q CA 0.110 55.881 55.803 -0.054 0.000 0.981 78 Q CB 0.150 28.869 28.738 -0.031 0.000 1.184 78 Q HN 0.271 nan 8.270 nan 0.000 0.389 79 M N 4.076 123.645 119.600 -0.052 0.000 2.327 79 M HA 0.098 4.578 4.480 0.001 0.000 0.353 79 M C 0.774 177.074 176.300 -0.000 0.000 1.539 79 M CA 1.901 57.189 55.300 -0.019 0.000 1.039 79 M CB -0.109 32.475 32.600 -0.027 0.000 1.967 79 M HN 0.824 nan 8.290 nan 0.000 0.459 80 G N 2.623 111.432 108.800 0.016 0.000 2.336 80 G HA2 -0.124 3.836 3.960 0.001 0.000 0.194 80 G HA3 -0.124 3.836 3.960 0.001 0.000 0.194 80 G C -0.198 174.716 174.900 0.023 0.000 0.999 80 G CA -0.551 44.560 45.100 0.019 0.000 0.669 80 G HN 0.607 nan 8.290 nan 0.000 0.482 81 Q N 0.764 120.579 119.800 0.026 0.000 2.256 81 Q HA 0.527 4.868 4.340 0.001 0.000 0.254 81 Q C 1.318 177.340 176.000 0.037 0.000 0.916 81 Q CA 0.272 56.093 55.803 0.029 0.000 0.932 81 Q CB 1.358 30.113 28.738 0.029 0.000 1.207 81 Q HN 0.373 nan 8.270 nan 0.000 0.426 82 G N 1.794 110.613 108.800 0.032 0.000 2.776 82 G HA2 -0.094 3.867 3.960 0.001 0.000 0.209 82 G HA3 -0.094 3.867 3.960 0.001 0.000 0.209 82 G C 0.452 175.366 174.900 0.023 0.000 1.145 82 G CA -0.014 45.106 45.100 0.033 0.000 0.791 82 G HN 0.555 nan 8.290 nan 0.000 0.530 83 S N 0.118 115.832 115.700 0.024 0.000 2.562 83 S HA 0.608 5.079 4.470 0.001 0.000 0.281 83 S C 0.496 175.103 174.600 0.012 0.000 1.333 83 S CA -0.282 57.925 58.200 0.013 0.000 1.052 83 S CB 1.750 64.965 63.200 0.025 0.000 0.884 83 S HN 0.547 nan 8.310 nan 0.000 0.506 84 A N 3.448 126.244 122.820 -0.041 0.000 2.332 84 A HA 0.612 4.933 4.320 0.001 0.000 0.258 84 A C -2.299 175.309 177.584 0.040 0.000 1.087 84 A CA -1.667 50.324 52.037 -0.076 0.000 0.802 84 A CB -0.760 18.051 19.000 -0.314 0.000 1.042 84 A HN 0.671 nan 8.150 nan 0.000 0.489 85 P HA 0.179 nan 4.420 nan 0.000 0.270 85 P C -0.578 176.887 177.300 0.274 0.000 1.223 85 P CA 0.087 63.256 63.100 0.115 0.000 0.785 85 P CB 0.459 32.134 31.700 -0.041 0.000 0.923 86 E N 0.279 120.570 120.200 0.151 0.000 2.191 86 E HA 0.465 4.816 4.350 0.001 0.000 0.278 86 E C -1.002 175.646 176.600 0.080 0.000 0.972 86 E CA -0.776 55.736 56.400 0.187 0.000 0.804 86 E CB 1.360 31.126 29.700 0.111 0.000 1.110 86 E HN 0.087 nan 8.360 nan 0.000 0.394 87 V N 3.490 123.440 119.914 0.060 0.000 2.709 87 V HA 0.389 4.509 4.120 0.001 0.000 0.308 87 V C -0.511 175.549 176.094 -0.057 0.000 1.062 87 V CA -0.975 61.268 62.300 -0.095 0.000 0.901 87 V CB 2.040 33.635 31.823 -0.380 0.000 1.003 87 V HN 0.642 nan 8.190 nan 0.000 0.425 88 N N 3.268 121.936 118.700 -0.053 0.000 2.262 88 N HA 0.792 5.532 4.740 0.001 0.000 0.295 88 N C -1.217 174.261 175.510 -0.053 0.000 1.161 88 N CA -0.261 52.719 53.050 -0.117 0.000 0.767 88 N CB 3.004 41.408 38.487 -0.138 0.000 1.499 88 N HN 0.683 nan 8.380 nan 0.000 0.476 89 F N -1.769 118.033 119.950 -0.247 0.000 2.693 89 F HA 0.696 5.223 4.527 0.001 0.000 0.309 89 F C -0.768 174.784 175.800 -0.413 0.000 1.129 89 F CA -0.918 56.882 58.000 -0.334 0.000 0.948 89 F CB 1.338 40.103 39.000 -0.391 0.000 1.315 89 F HN 0.344 nan 8.300 nan 0.000 0.447 90 T N -1.029 113.356 114.554 -0.281 0.000 2.896 90 T HA 0.768 5.118 4.350 0.001 0.000 0.297 90 T C -1.555 172.936 174.700 -0.348 0.000 1.108 90 T CA -0.680 61.213 62.100 -0.345 0.000 1.004 90 T CB 1.915 70.662 68.868 -0.202 0.000 1.159 90 T HN 0.526 nan 8.240 nan 0.000 0.499 91 F N 0.998 120.937 119.950 -0.019 0.000 2.443 91 F HA 0.512 5.040 4.527 0.001 0.000 0.335 91 F C 1.743 177.506 175.800 -0.062 0.000 1.104 91 F CA -1.409 56.556 58.000 -0.058 0.000 1.013 91 F CB 1.865 40.837 39.000 -0.046 0.000 1.136 91 F HN 0.903 nan 8.300 nan 0.000 0.470 92 E N 1.530 121.803 120.200 0.122 0.000 2.106 92 E HA 0.045 4.395 4.350 0.001 0.000 0.192 92 E C 0.659 177.292 176.600 0.055 0.000 0.984 92 E CA 0.757 57.185 56.400 0.048 0.000 0.806 92 E CB 0.185 29.895 29.700 0.016 0.000 0.750 92 E HN 0.825 nan 8.360 nan 0.000 0.458 93 G N 0.090 108.929 108.800 0.065 0.000 2.816 93 G HA2 0.325 4.285 3.960 0.001 0.000 0.288 93 G HA3 0.325 4.285 3.960 0.001 0.000 0.288 93 G C -1.373 173.536 174.900 0.015 0.000 1.334 93 G CA -0.680 44.439 45.100 0.032 0.000 0.978 93 G HN 0.025 nan 8.290 nan 0.000 0.493 94 E N -0.798 119.400 120.200 -0.003 0.000 2.373 94 E HA 0.278 4.628 4.350 0.001 0.000 0.267 94 E C 1.107 177.665 176.600 -0.070 0.000 1.032 94 E CA -0.058 56.329 56.400 -0.022 0.000 0.889 94 E CB 1.299 30.996 29.700 -0.005 0.000 0.984 94 E HN 0.309 nan 8.360 nan 0.000 0.425 95 I N 1.757 122.257 120.570 -0.116 0.000 2.406 95 I HA 0.150 4.320 4.170 0.001 0.000 0.249 95 I C 1.108 177.208 176.117 -0.029 0.000 1.122 95 I CA 0.934 62.161 61.300 -0.121 0.000 1.431 95 I CB -0.251 37.649 38.000 -0.167 0.000 1.087 95 I HN 0.679 nan 8.210 nan 0.000 0.424 96 G N 0.767 109.559 108.800 -0.014 0.000 2.392 96 G HA2 -0.082 3.879 3.960 0.001 0.000 0.677 96 G HA3 -0.082 3.879 3.960 0.001 0.000 0.677 96 G C -0.896 174.010 174.900 0.009 0.000 1.334 96 G CA -1.035 44.064 45.100 -0.002 0.000 0.961 96 G HN 0.054 nan 8.290 nan 0.000 0.616 97 K N 1.002 121.405 120.400 0.006 0.000 2.524 97 K HA 0.071 4.392 4.320 0.001 0.000 0.279 97 K C 0.495 177.104 176.600 0.016 0.000 0.993 97 K CA -0.071 56.222 56.287 0.010 0.000 1.030 97 K CB 0.244 32.746 32.500 0.003 0.000 0.891 97 K HN 0.461 nan 8.250 nan 0.000 0.488 98 N N 3.901 122.618 118.700 0.028 0.000 2.530 98 N HA 0.063 4.804 4.740 0.001 0.000 0.273 98 N C -2.116 173.415 175.510 0.035 0.000 1.173 98 N CA -1.150 51.925 53.050 0.042 0.000 0.967 98 N CB 0.633 39.156 38.487 0.060 0.000 1.109 98 N HN 0.381 nan 8.380 nan 0.000 0.453 99 P HA 0.081 nan 4.420 nan 0.000 0.232 99 P C -0.255 177.075 177.300 0.050 0.000 1.738 99 P CA -0.061 63.056 63.100 0.029 0.000 0.948 99 P CB 0.108 31.831 31.700 0.039 0.000 1.943 100 D N 1.137 121.563 120.400 0.044 0.000 2.144 100 D HA -0.158 4.482 4.640 0.001 0.000 0.199 100 D C 1.625 177.951 176.300 0.044 0.000 0.984 100 D CA 1.336 55.366 54.000 0.051 0.000 0.834 100 D CB 0.114 40.928 40.800 0.023 0.000 0.955 100 D HN 0.481 nan 8.370 nan 0.000 0.465 101 E N 1.000 121.207 120.200 0.012 0.000 2.031 101 E HA -0.165 4.185 4.350 0.001 0.000 0.193 101 E C 2.072 178.668 176.600 -0.007 0.000 0.994 101 E CA 0.804 57.206 56.400 0.004 0.000 0.800 101 E CB -0.143 29.549 29.700 -0.014 0.000 0.752 101 E HN 0.409 nan 8.360 nan 0.000 0.447 102 E N 0.853 120.998 120.200 -0.092 0.000 2.077 102 E HA -0.187 4.163 4.350 0.001 0.000 0.193 102 E C 1.779 178.323 176.600 -0.094 0.000 0.989 102 E CA 1.064 57.300 56.400 -0.273 0.000 0.800 102 E CB -0.027 29.262 29.700 -0.684 0.000 0.746 102 E HN 0.207 nan 8.360 nan 0.000 0.452 103 D N 0.457 120.936 120.400 0.132 0.000 2.117 103 D HA -0.103 4.537 4.640 0.001 0.000 0.198 103 D C 1.684 178.294 176.300 0.517 0.000 0.982 103 D CA 0.661 54.957 54.000 0.494 0.000 0.828 103 D CB -0.269 40.842 40.800 0.517 0.000 0.967 103 D HN 0.083 nan 8.370 nan 0.000 0.464 104 N N 0.134 118.996 118.700 0.270 0.000 2.084 104 N HA -0.096 4.645 4.740 0.001 0.000 0.190 104 N C 1.811 177.478 175.510 0.261 0.000 1.030 104 N CA 1.111 54.297 53.050 0.225 0.000 0.849 104 N CB -0.543 38.009 38.487 0.108 0.000 1.012 104 N HN 0.143 nan 8.380 nan 0.000 0.423 105 T N 1.248 115.921 114.554 0.198 0.000 2.665 105 T HA -0.160 4.191 4.350 0.001 0.000 0.268 105 T C 1.648 176.500 174.700 0.253 0.000 1.035 105 T CA 0.995 63.195 62.100 0.168 0.000 1.151 105 T CB -0.465 68.467 68.868 0.107 0.000 0.862 105 T HN 0.213 nan 8.240 nan 0.000 0.438 106 F N 0.991 121.065 119.950 0.206 0.000 2.134 106 F HA -0.082 4.445 4.527 0.001 0.000 0.299 106 F C 2.108 178.090 175.800 0.303 0.000 1.097 106 F CA 0.645 58.792 58.000 0.245 0.000 1.264 106 F CB -0.781 38.410 39.000 0.318 0.000 1.001 106 F HN 0.195 nan 8.300 nan 0.000 0.479 107 Y N 1.349 121.754 120.300 0.175 0.000 2.089 107 Y HA -0.253 4.298 4.550 0.001 0.000 0.282 107 Y C 2.535 178.390 175.900 -0.076 0.000 1.139 107 Y CA 2.270 60.393 58.100 0.039 0.000 1.123 107 Y CB -0.923 37.512 38.460 -0.042 0.000 0.980 107 Y HN 0.075 nan 8.280 nan 0.000 0.493 108 Q N -0.025 119.699 119.800 -0.125 0.000 2.112 108 Q HA -0.229 4.112 4.340 0.001 0.000 0.206 108 Q C 2.639 178.522 176.000 -0.195 0.000 0.987 108 Q CA 1.779 57.459 55.803 -0.204 0.000 0.858 108 Q CB -1.185 27.539 28.738 -0.024 0.000 0.905 108 Q HN 0.522 nan 8.270 nan 0.000 0.420 109 S N 0.015 115.652 115.700 -0.105 0.000 2.359 109 S HA -0.146 4.325 4.470 0.001 0.000 0.224 109 S C 1.884 176.397 174.600 -0.145 0.000 1.035 109 S CA 0.971 59.127 58.200 -0.075 0.000 1.018 109 S CB -0.052 63.162 63.200 0.023 0.000 0.876 109 S HN 0.213 nan 8.310 nan 0.000 0.448 110 L N 1.496 122.565 121.223 -0.257 0.000 2.083 110 L HA 0.044 4.384 4.340 0.001 0.000 0.209 110 L C 2.592 179.327 176.870 -0.224 0.000 1.083 110 L CA 1.529 56.219 54.840 -0.250 0.000 0.752 110 L CB -0.707 41.150 42.059 -0.336 0.000 0.899 110 L HN 0.380 nan 8.230 nan 0.000 0.433 111 M N -1.697 117.701 119.600 -0.337 0.000 2.229 111 M HA -0.096 4.385 4.480 0.001 0.000 0.264 111 M C 2.153 178.352 176.300 -0.168 0.000 1.063 111 M CA 1.154 56.279 55.300 -0.291 0.000 1.114 111 M CB -0.948 31.378 32.600 -0.456 0.000 1.387 111 M HN 0.167 nan 8.290 nan 0.000 0.420 112 S N 0.393 116.004 115.700 -0.148 0.000 2.562 112 S HA 0.185 4.656 4.470 0.001 0.000 0.221 112 S C 0.870 175.433 174.600 -0.061 0.000 0.975 112 S CA -0.150 57.998 58.200 -0.087 0.000 0.918 112 S CB -0.224 62.934 63.200 -0.070 0.000 0.772 112 S HN 0.363 nan 8.310 nan 0.000 0.531 113 L N 2.556 123.740 121.223 -0.065 0.000 2.628 113 L HA -0.039 4.302 4.340 0.001 0.000 0.274 113 L C 1.448 178.301 176.870 -0.029 0.000 1.209 113 L CA 0.130 54.946 54.840 -0.041 0.000 0.930 113 L CB 0.396 42.431 42.059 -0.040 0.000 1.183 113 L HN 0.204 nan 8.230 nan 0.000 0.492 114 K N 3.254 123.642 120.400 -0.019 0.000 2.032 114 K HA -0.073 4.248 4.320 0.001 0.000 0.209 114 K C 0.414 177.008 176.600 -0.011 0.000 1.048 114 K CA 1.340 57.619 56.287 -0.013 0.000 0.927 114 K CB 0.046 32.541 32.500 -0.008 0.000 0.712 114 K HN 0.533 nan 8.250 nan 0.000 0.441 115 R N 0.715 121.209 120.500 -0.009 0.000 2.637 115 R HA 0.281 4.621 4.340 0.001 0.000 0.291 115 R C -2.706 173.589 176.300 -0.009 0.000 0.963 115 R CA -2.312 53.784 56.100 -0.007 0.000 0.901 115 R CB 1.447 31.745 30.300 -0.003 0.000 1.160 115 R HN -0.112 nan 8.270 nan 0.000 0.457 116 P HA -0.087 nan 4.420 nan 0.000 0.262 116 P C -0.333 176.962 177.300 -0.009 0.000 1.182 116 P CA 0.011 63.105 63.100 -0.009 0.000 0.761 116 P CB 0.437 32.134 31.700 -0.005 0.000 0.795 117 L N 3.059 124.275 121.223 -0.011 0.000 2.514 117 L HA 0.060 4.401 4.340 0.001 0.000 0.280 117 L C 0.349 177.210 176.870 -0.014 0.000 1.223 117 L CA 0.663 55.499 54.840 -0.006 0.000 0.864 117 L CB 0.111 42.171 42.059 0.002 0.000 1.118 117 L HN 0.434 nan 8.230 nan 0.000 0.494 118 E N 3.983 124.178 120.200 -0.008 0.000 2.311 118 E HA 0.685 5.035 4.350 0.001 0.000 0.281 118 E C -1.803 174.795 176.600 -0.002 0.000 0.905 118 E CA -0.498 55.895 56.400 -0.013 0.000 0.778 118 E CB 1.681 31.377 29.700 -0.007 0.000 1.240 118 E HN 0.831 nan 8.360 nan 0.000 0.410 119 A N 3.245 126.063 122.820 -0.003 0.000 2.588 119 A HA 0.744 5.065 4.320 0.001 0.000 0.290 119 A C -1.767 175.831 177.584 0.024 0.000 1.136 119 A CA -0.767 51.279 52.037 0.015 0.000 0.681 119 A CB 2.017 21.032 19.000 0.025 0.000 1.282 119 A HN 0.512 nan 8.150 nan 0.000 0.421 120 Q N 0.163 119.986 119.800 0.037 0.000 2.534 120 Q HA 0.442 4.782 4.340 0.001 0.000 0.290 120 Q C -1.644 174.389 176.000 0.056 0.000 0.991 120 Q CA -0.498 55.334 55.803 0.048 0.000 0.783 120 Q CB 1.019 29.778 28.738 0.036 0.000 1.470 120 Q HN 0.777 nan 8.270 nan 0.000 0.406 121 D N 0.804 121.242 120.400 0.063 0.000 2.927 121 D HA -0.148 4.492 4.640 0.001 0.000 0.236 121 D C -0.788 175.555 176.300 0.072 0.000 1.163 121 D CA 0.922 54.959 54.000 0.061 0.000 0.801 121 D CB -1.105 39.720 40.800 0.043 0.000 0.975 121 D HN 0.484 nan 8.370 nan 0.000 0.413 122 I N 0.701 121.333 120.570 0.103 0.000 2.439 122 I HA 0.267 4.438 4.170 0.001 0.000 0.285 122 I C -2.222 173.999 176.117 0.174 0.000 1.021 122 I CA -1.925 59.440 61.300 0.109 0.000 1.091 122 I CB 2.254 40.324 38.000 0.116 0.000 1.242 122 I HN -0.228 nan 8.210 nan 0.000 0.439 123 P HA 0.122 nan 4.420 nan 0.000 0.275 123 P C -1.106 176.231 177.300 0.063 0.000 1.266 123 P CA -0.319 62.819 63.100 0.063 0.000 0.793 123 P CB 0.479 32.204 31.700 0.042 0.000 1.074 124 D N -1.461 118.973 120.400 0.057 0.000 2.478 124 D HA 0.005 4.645 4.640 0.001 0.000 0.274 124 D C 1.058 177.346 176.300 -0.020 0.000 1.234 124 D CA -0.411 53.617 54.000 0.047 0.000 1.069 124 D CB -0.634 40.227 40.800 0.102 0.000 1.113 124 D HN 0.312 nan 8.370 nan 0.000 0.571 125 N N -0.964 117.655 118.700 -0.135 0.000 2.258 125 N HA -0.173 4.567 4.740 0.001 0.000 0.187 125 N C 0.865 176.076 175.510 -0.498 0.000 1.012 125 N CA 0.843 53.667 53.050 -0.377 0.000 0.870 125 N CB -0.128 37.988 38.487 -0.617 0.000 0.977 125 N HN 0.363 nan 8.380 nan 0.000 0.434 126 F N -0.582 119.371 119.950 0.005 0.000 2.765 126 F HA 0.311 4.838 4.527 0.001 0.000 0.302 126 F C 1.889 177.688 175.800 -0.001 0.000 1.111 126 F CA 0.521 58.521 58.000 0.001 0.000 1.359 126 F CB 0.364 39.363 39.000 -0.002 0.000 1.097 126 F HN 0.083 nan 8.300 nan 0.000 0.577 127 G N -0.238 108.623 108.800 0.101 0.000 2.176 127 G HA2 -0.260 3.701 3.960 0.001 0.000 0.232 127 G HA3 -0.260 3.701 3.960 0.001 0.000 0.232 127 G C 0.116 175.047 174.900 0.052 0.000 0.986 127 G CA -0.491 44.647 45.100 0.063 0.000 0.643 127 G HN 0.246 nan 8.290 nan 0.000 0.522 128 N N 0.287 119.041 118.700 0.091 0.000 2.492 128 N HA 0.427 5.167 4.740 0.001 0.000 0.262 128 N C -0.197 175.324 175.510 0.018 0.000 1.202 128 N CA 0.641 53.723 53.050 0.053 0.000 0.926 128 N CB 1.804 40.338 38.487 0.078 0.000 1.078 128 N HN 0.277 nan 8.380 nan 0.000 0.454 129 V N 0.986 120.888 119.914 -0.020 0.000 2.655 129 V HA 0.166 4.286 4.120 0.001 0.000 0.301 129 V C 0.113 176.175 176.094 -0.054 0.000 1.082 129 V CA -1.023 61.247 62.300 -0.050 0.000 0.899 129 V CB 1.713 33.465 31.823 -0.117 0.000 1.014 129 V HN 0.785 nan 8.190 nan 0.000 0.429 130 S N 4.581 120.259 115.700 -0.038 0.000 2.584 130 S HA 0.324 4.795 4.470 0.001 0.000 0.270 130 S C -1.707 172.863 174.600 -0.050 0.000 1.346 130 S CA -0.673 57.508 58.200 -0.031 0.000 1.018 130 S CB 1.148 64.341 63.200 -0.012 0.000 0.899 130 S HN 0.524 nan 8.310 nan 0.000 0.542 131 P HA -0.129 nan 4.420 nan 0.000 0.216 131 P C 1.299 178.580 177.300 -0.032 0.000 1.153 131 P CA 1.335 64.415 63.100 -0.033 0.000 0.858 131 P CB -0.021 31.673 31.700 -0.010 0.000 0.789 132 Q N -1.968 117.828 119.800 -0.007 0.000 2.224 132 Q HA -0.044 4.296 4.340 0.001 0.000 0.203 132 Q C 1.791 177.790 176.000 -0.001 0.000 0.970 132 Q CA 1.268 57.084 55.803 0.021 0.000 0.865 132 Q CB -0.687 28.075 28.738 0.042 0.000 0.922 132 Q HN 0.202 nan 8.270 nan 0.000 0.445 133 M N -0.128 119.450 119.600 -0.038 0.000 2.541 133 M HA 0.030 4.511 4.480 0.001 0.000 0.252 133 M C 1.095 177.286 176.300 -0.180 0.000 1.125 133 M CA 0.748 56.013 55.300 -0.058 0.000 1.091 133 M CB -0.117 32.464 32.600 -0.032 0.000 1.420 133 M HN -0.005 nan 8.290 nan 0.000 0.486 134 K N 0.538 120.785 120.400 -0.255 0.000 2.044 134 K HA -0.119 4.201 4.320 0.001 0.000 0.210 134 K C -0.663 175.536 176.600 -0.669 0.000 1.049 134 K CA 1.532 57.526 56.287 -0.488 0.000 0.927 134 K CB -1.992 30.293 32.500 -0.358 0.000 0.713 134 K HN 0.234 nan 8.250 nan 0.000 0.443 135 P HA -0.044 nan 4.420 nan 0.000 0.221 135 P C 1.561 178.464 177.300 -0.662 0.000 1.150 135 P CA 0.656 63.194 63.100 -0.937 0.000 0.800 135 P CB 0.087 30.790 31.700 -1.662 0.000 0.787 136 V N -0.047 119.677 119.914 -0.317 0.000 2.453 136 V HA -0.223 3.897 4.120 0.001 0.000 0.247 136 V C 2.706 178.852 176.094 0.086 0.000 1.048 136 V CA 1.705 64.032 62.300 0.044 0.000 1.049 136 V CB -1.160 30.749 31.823 0.143 0.000 0.672 136 V HN 0.179 nan 8.190 nan 0.000 0.457 137 Q N -0.210 119.538 119.800 -0.086 0.000 2.046 137 Q HA -0.233 4.107 4.340 0.001 0.000 0.200 137 Q C 2.218 178.251 176.000 0.055 0.000 0.975 137 Q CA 2.091 57.880 55.803 -0.024 0.000 0.836 137 Q CB -0.195 28.342 28.738 -0.335 0.000 0.896 137 Q HN 0.784 nan 8.270 nan 0.000 0.428 138 H N -0.219 118.761 119.070 -0.151 0.000 2.353 138 H HA -0.148 4.409 4.556 0.001 0.000 0.300 138 H C 2.104 177.398 175.328 -0.056 0.000 1.090 138 H CA 1.009 56.962 56.048 -0.159 0.000 1.327 138 H CB 0.135 29.695 29.762 -0.336 0.000 1.383 138 H HN 0.223 nan 8.280 nan 0.000 0.508 139 L N 1.005 122.224 121.223 -0.006 0.000 2.131 139 L HA -0.090 4.251 4.340 0.001 0.000 0.210 139 L C 2.362 179.245 176.870 0.023 0.000 1.092 139 L CA 1.591 56.418 54.840 -0.022 0.000 0.759 139 L CB -0.687 41.343 42.059 -0.048 0.000 0.903 139 L HN 0.219 nan 8.230 nan 0.000 0.435 140 A N -1.253 121.560 122.820 -0.013 0.000 1.898 140 A HA -0.214 4.107 4.320 0.001 0.000 0.216 140 A C 2.244 179.791 177.584 -0.061 0.000 1.181 140 A CA 1.512 53.356 52.037 -0.322 0.000 0.620 140 A CB -1.180 17.607 19.000 -0.355 0.000 0.819 140 A HN 0.687 nan 8.150 nan 0.000 0.442 141 W N 0.094 121.338 121.300 -0.094 0.000 2.363 141 W HA -0.136 4.525 4.660 0.001 0.000 0.296 141 W C 2.136 178.669 176.519 0.023 0.000 1.212 141 W CA 1.482 58.813 57.345 -0.023 0.000 1.260 141 W CB -0.152 29.321 29.460 0.023 0.000 1.131 141 W HN 0.219 nan 8.180 nan 0.000 0.530 142 V N 0.671 120.731 119.914 0.244 0.000 2.261 142 V HA -0.289 3.832 4.120 0.001 0.000 0.246 142 V C 2.470 178.749 176.094 0.307 0.000 1.047 142 V CA 2.300 64.748 62.300 0.247 0.000 1.015 142 V CB -1.485 30.457 31.823 0.200 0.000 0.642 142 V HN 0.136 nan 8.190 nan 0.000 0.446 143 A N -1.299 121.653 122.820 0.221 0.000 1.933 143 A HA -0.281 4.040 4.320 0.001 0.000 0.218 143 A C 2.351 179.981 177.584 0.078 0.000 1.175 143 A CA 1.993 54.175 52.037 0.242 0.000 0.628 143 A CB -1.219 17.854 19.000 0.123 0.000 0.814 143 A HN 0.600 nan 8.150 nan 0.000 0.444 144 C N -0.308 118.959 119.300 -0.055 0.000 2.419 144 C HA 0.055 4.516 4.460 0.001 0.000 0.283 144 C C 2.837 177.752 174.990 -0.125 0.000 1.373 144 C CA 0.684 59.592 59.018 -0.183 0.000 1.781 144 C CB -1.759 25.776 27.740 -0.342 0.000 1.886 144 C HN 0.644 nan 8.230 nan 0.000 0.520 145 G N -1.167 107.650 108.800 0.029 0.000 2.442 145 G HA2 -0.294 3.666 3.960 0.001 0.000 0.219 145 G HA3 -0.294 3.666 3.960 0.001 0.000 0.219 145 G C 1.364 176.327 174.900 0.104 0.000 1.141 145 G CA 1.230 46.399 45.100 0.115 0.000 0.763 145 G HN 0.656 nan 8.290 nan 0.000 0.554 146 Y N 1.191 121.361 120.300 -0.217 0.000 2.133 146 Y HA -0.108 4.443 4.550 0.001 0.000 0.287 146 Y C 2.863 178.551 175.900 -0.352 0.000 1.134 146 Y CA 1.647 59.458 58.100 -0.483 0.000 1.133 146 Y CB -0.429 37.260 38.460 -1.284 0.000 0.987 146 Y HN 0.033 nan 8.280 nan 0.000 0.502 147 V N 0.828 120.509 119.914 -0.388 0.000 2.287 147 V HA -0.408 3.713 4.120 0.001 0.000 0.248 147 V C 2.429 178.142 176.094 -0.635 0.000 1.053 147 V CA 2.479 64.417 62.300 -0.602 0.000 1.027 147 V CB -0.746 30.665 31.823 -0.688 0.000 0.646 147 V HN 0.490 nan 8.190 nan 0.000 0.447 148 M N -1.401 117.941 119.600 -0.431 0.000 2.086 148 M HA -0.190 4.290 4.480 0.001 0.000 0.261 148 M C 2.123 178.411 176.300 -0.021 0.000 1.067 148 M CA 2.359 57.501 55.300 -0.263 0.000 1.116 148 M CB -0.576 31.962 32.600 -0.103 0.000 1.348 148 M HN 0.646 nan 8.290 nan 0.000 0.407 149 W N 2.041 123.210 121.300 -0.218 0.000 2.333 149 W HA -0.211 4.449 4.660 0.001 0.000 0.316 149 W C 2.177 178.570 176.519 -0.210 0.000 1.215 149 W CA 1.472 58.715 57.345 -0.170 0.000 1.278 149 W CB -1.007 28.355 29.460 -0.162 0.000 1.154 149 W HN 0.204 nan 8.180 nan 0.000 0.486 150 Q N -0.025 119.414 119.800 -0.603 0.000 2.181 150 Q HA -0.171 4.170 4.340 0.001 0.000 0.205 150 Q C 1.410 177.224 176.000 -0.310 0.000 0.980 150 Q CA 1.569 56.935 55.803 -0.729 0.000 0.862 150 Q CB -0.668 27.501 28.738 -0.949 0.000 0.905 150 Q HN 0.546 nan 8.270 nan 0.000 0.429 151 N N 0.063 118.635 118.700 -0.213 0.000 2.230 151 N HA 0.065 4.806 4.740 0.001 0.000 0.202 151 N C -0.307 175.337 175.510 0.224 0.000 1.119 151 N CA 0.003 53.034 53.050 -0.032 0.000 0.851 151 N CB 0.762 39.123 38.487 -0.210 0.000 0.990 151 N HN -0.048 nan 8.380 nan 0.000 0.497 152 S N 0.601 116.442 115.700 0.235 0.000 2.580 152 S HA 0.334 4.805 4.470 0.001 0.000 0.274 152 S C 0.805 175.589 174.600 0.307 0.000 1.329 152 S CA -0.269 58.117 58.200 0.310 0.000 1.036 152 S CB 1.442 64.825 63.200 0.305 0.000 0.919 152 S HN 0.384 nan 8.310 nan 0.000 0.515 153 T N -0.758 113.932 114.554 0.226 0.000 2.804 153 T HA 0.447 4.797 4.350 0.001 0.000 0.290 153 T C 0.420 175.019 174.700 -0.169 0.000 1.099 153 T CA -0.902 61.278 62.100 0.133 0.000 1.011 153 T CB 0.974 69.871 68.868 0.048 0.000 1.291 153 T HN 0.413 nan 8.240 nan 0.000 0.523 154 E N -0.022 119.878 120.200 -0.501 0.000 2.333 154 E HA -0.085 4.266 4.350 0.001 0.000 0.198 154 E C 0.724 177.205 176.600 -0.199 0.000 1.007 154 E CA 0.847 56.911 56.400 -0.560 0.000 0.845 154 E CB -0.000 29.436 29.700 -0.439 0.000 0.766 154 E HN 0.503 nan 8.360 nan 0.000 0.507 155 D N 0.171 120.498 120.400 -0.123 0.000 2.340 155 D HA -0.026 4.615 4.640 0.001 0.000 0.220 155 D C 0.611 176.851 176.300 -0.100 0.000 1.039 155 D CA 0.568 54.523 54.000 -0.076 0.000 0.866 155 D CB 0.315 41.086 40.800 -0.050 0.000 0.913 155 D HN 0.174 nan 8.370 nan 0.000 0.523 156 T N -3.053 111.418 114.554 -0.139 0.000 2.940 156 T HA 0.434 4.784 4.350 0.001 0.000 0.288 156 T C -0.929 173.688 174.700 -0.139 0.000 1.033 156 T CA -0.837 61.104 62.100 -0.265 0.000 1.033 156 T CB 2.373 70.891 68.868 -0.582 0.000 1.079 156 T HN -0.030 nan 8.240 nan 0.000 0.496 157 W N 3.137 124.181 121.300 -0.427 0.000 2.073 157 W HA 0.400 5.060 4.660 -0.000 0.000 0.295 157 W C -2.207 174.151 176.519 -0.269 0.000 1.005 157 W CA -2.281 54.907 57.345 -0.262 0.000 1.451 157 W CB -0.224 29.127 29.460 -0.180 0.000 1.515 157 W HN 0.702 nan 8.180 nan 0.000 0.341 158 Y N 3.493 123.910 120.300 0.195 0.000 2.425 158 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 158 Y C 0.934 176.826 175.900 -0.012 0.000 1.157 158 Y CA 0.501 58.616 58.100 0.025 0.000 1.372 158 Y CB 0.738 39.174 38.460 -0.040 0.000 1.253 158 Y HN -0.080 nan 8.280 nan 0.000 0.536 159 K N 2.840 123.289 120.400 0.083 0.000 2.426 159 K HA 0.375 4.696 4.320 0.001 0.000 0.251 159 K C -1.050 175.506 176.600 -0.075 0.000 0.941 159 K CA -1.256 55.017 56.287 -0.022 0.000 0.808 159 K CB 2.414 34.846 32.500 -0.114 0.000 1.265 159 K HN 0.641 nan 8.250 nan 0.000 0.432 160 M N 3.671 123.128 119.600 -0.238 0.000 2.105 160 M HA 0.114 4.595 4.480 0.001 0.000 0.350 160 M C 0.146 176.252 176.300 -0.323 0.000 1.308 160 M CA -0.253 54.733 55.300 -0.523 0.000 1.108 160 M CB 0.358 32.215 32.600 -1.238 0.000 1.622 160 M HN 0.656 nan 8.290 nan 0.000 0.468 161 L N 5.145 126.274 121.223 -0.157 0.000 2.130 161 L HA 0.382 4.722 4.340 0.001 0.000 0.200 161 L C 0.126 177.032 176.870 0.061 0.000 1.075 161 L CA 1.631 56.484 54.840 0.021 0.000 0.768 161 L CB -0.203 41.871 42.059 0.024 0.000 0.933 161 L HN 0.848 nan 8.230 nan 0.000 0.451 162 K N -1.798 118.585 120.400 -0.028 0.000 2.658 162 K HA 0.337 4.657 4.320 0.001 0.000 0.293 162 K C -1.357 175.268 176.600 0.042 0.000 1.026 162 K CA -0.763 55.576 56.287 0.086 0.000 0.871 162 K CB 0.554 33.116 32.500 0.103 0.000 1.524 162 K HN -0.066 nan 8.250 nan 0.000 0.400 163 I N 2.914 123.570 120.570 0.143 0.000 2.304 163 I HA 0.076 4.246 4.170 0.001 0.000 0.291 163 I C 1.081 177.277 176.117 0.131 0.000 1.018 163 I CA -0.631 60.771 61.300 0.169 0.000 1.260 163 I CB 1.563 39.729 38.000 0.277 0.000 1.390 163 I HN 0.590 nan 8.210 nan 0.000 0.475 164 Q N 3.609 123.475 119.800 0.109 0.000 2.020 164 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 164 Q C 0.711 176.758 176.000 0.079 0.000 0.974 164 Q CA 1.198 57.047 55.803 0.078 0.000 0.829 164 Q CB 0.125 28.901 28.738 0.064 0.000 0.894 164 Q HN 0.818 nan 8.270 nan 0.000 0.433 165 T N -3.280 111.330 114.554 0.094 0.000 2.894 165 T HA 0.628 4.978 4.350 0.001 0.000 0.309 165 T C -1.166 173.563 174.700 0.049 0.000 1.208 165 T CA -0.847 61.291 62.100 0.063 0.000 1.016 165 T CB 1.981 70.871 68.868 0.038 0.000 1.192 165 T HN -0.032 nan 8.240 nan 0.000 0.491 166 V N 2.090 121.985 119.914 -0.031 0.000 2.808 166 V HA 0.852 4.972 4.120 0.001 0.000 0.308 166 V C -1.905 174.101 176.094 -0.146 0.000 1.099 166 V CA -0.807 61.371 62.300 -0.203 0.000 0.920 166 V CB 1.868 33.464 31.823 -0.378 0.000 1.014 166 V HN 1.264 nan 8.190 nan 0.000 0.425 167 K N 5.037 125.342 120.400 -0.159 0.000 2.615 167 K HA 0.430 4.751 4.320 0.001 0.000 0.249 167 K C -0.909 175.648 176.600 -0.072 0.000 0.977 167 K CA -0.674 55.563 56.287 -0.083 0.000 0.833 167 K CB 2.116 34.593 32.500 -0.039 0.000 1.208 167 K HN 0.737 nan 8.250 nan 0.000 0.443 168 Q N 2.807 122.577 119.800 -0.051 0.000 2.263 168 Q HA 0.083 4.423 4.340 0.001 0.000 0.270 168 Q C -0.906 175.098 176.000 0.006 0.000 1.104 168 Q CA -0.296 55.497 55.803 -0.017 0.000 0.909 168 Q CB 0.631 29.362 28.738 -0.011 0.000 1.214 168 Q HN 0.518 nan 8.270 nan 0.000 0.400 169 V N 6.344 126.274 119.914 0.028 0.000 2.258 169 V HA 0.096 4.217 4.120 0.001 0.000 0.258 169 V C 0.125 176.249 176.094 0.050 0.000 1.121 169 V CA -0.475 61.847 62.300 0.037 0.000 0.942 169 V CB 0.518 32.369 31.823 0.047 0.000 1.170 169 V HN 0.855 nan 8.190 nan 0.000 0.487 170 Q N 3.632 123.455 119.800 0.037 0.000 2.369 170 Q HA 0.186 4.527 4.340 0.001 0.000 0.295 170 Q C 0.083 176.115 176.000 0.052 0.000 1.075 170 Q CA 0.661 56.489 55.803 0.041 0.000 0.941 170 Q CB 0.935 29.687 28.738 0.023 0.000 1.260 170 Q HN 0.651 nan 8.270 nan 0.000 0.417 171 R N 0.906 121.446 120.500 0.067 0.000 3.151 171 R HA 0.308 4.649 4.340 0.001 0.000 0.231 171 R C 0.525 176.863 176.300 0.063 0.000 1.511 171 R CA -0.646 55.496 56.100 0.071 0.000 1.047 171 R CB 0.632 30.994 30.300 0.103 0.000 1.565 171 R HN 0.575 nan 8.270 nan 0.000 0.513 172 N N -0.196 118.542 118.700 0.063 0.000 2.415 172 N HA -0.045 4.696 4.740 0.001 0.000 0.174 172 N C -0.460 175.096 175.510 0.077 0.000 1.048 172 N CA 0.374 53.457 53.050 0.055 0.000 0.895 172 N CB 0.235 38.747 38.487 0.041 0.000 1.036 172 N HN 0.497 nan 8.380 nan 0.000 0.449 173 D N 0.247 120.713 120.400 0.110 0.000 2.403 173 D HA 0.054 4.694 4.640 0.001 0.000 0.278 173 D C 0.166 176.584 176.300 0.196 0.000 1.230 173 D CA -0.123 53.971 54.000 0.156 0.000 1.062 173 D CB 0.199 41.121 40.800 0.204 0.000 1.119 173 D HN -0.184 nan 8.370 nan 0.000 0.557 174 D N -1.793 118.757 120.400 0.250 0.000 2.339 174 D HA 0.098 4.739 4.640 0.001 0.000 0.217 174 D C -0.279 176.201 176.300 0.300 0.000 1.050 174 D CA -0.048 54.108 54.000 0.259 0.000 0.856 174 D CB -0.219 40.736 40.800 0.259 0.000 0.922 174 D HN 0.163 nan 8.370 nan 0.000 0.518 175 F N 1.143 121.226 119.950 0.222 0.000 2.412 175 F HA 0.179 4.707 4.527 0.001 0.000 0.348 175 F C 1.039 176.967 175.800 0.213 0.000 1.102 175 F CA -0.606 57.530 58.000 0.227 0.000 1.196 175 F CB 0.955 40.023 39.000 0.113 0.000 1.144 175 F HN -0.247 nan 8.300 nan 0.000 0.541 176 I N 2.602 123.418 120.570 0.409 0.000 2.395 176 I HA 0.159 4.330 4.170 0.001 0.000 0.289 176 I C -0.050 176.279 176.117 0.353 0.000 1.023 176 I CA -0.255 61.250 61.300 0.341 0.000 1.350 176 I CB 1.095 39.349 38.000 0.424 0.000 1.409 176 I HN 0.643 nan 8.210 nan 0.000 0.507 177 E N 7.104 127.451 120.200 0.244 0.000 2.199 177 E HA 0.627 4.978 4.350 0.001 0.000 0.265 177 E C -1.783 174.909 176.600 0.152 0.000 0.882 177 E CA -0.580 55.948 56.400 0.213 0.000 0.759 177 E CB 1.574 31.371 29.700 0.161 0.000 1.148 177 E HN 0.484 nan 8.360 nan 0.000 0.412 178 L N 3.536 124.860 121.223 0.167 0.000 2.385 178 L HA 0.394 4.734 4.340 0.001 0.000 0.273 178 L C -0.848 176.056 176.870 0.057 0.000 0.990 178 L CA -1.059 53.802 54.840 0.035 0.000 0.821 178 L CB 1.977 44.013 42.059 -0.038 0.000 1.279 178 L HN 0.559 nan 8.230 nan 0.000 0.412 179 D N 2.577 122.957 120.400 -0.035 0.000 2.412 179 D HA 0.254 4.895 4.640 0.001 0.000 0.224 179 D C -1.254 175.043 176.300 -0.004 0.000 1.093 179 D CA -0.040 53.988 54.000 0.046 0.000 0.850 179 D CB 0.535 41.356 40.800 0.035 0.000 1.046 179 D HN 0.185 nan 8.370 nan 0.000 0.507 180 Y N 1.112 121.473 120.300 0.103 0.000 2.387 180 Y HA 0.361 4.911 4.550 0.001 0.000 0.336 180 Y C 0.930 176.883 175.900 0.089 0.000 1.067 180 Y CA -0.716 57.440 58.100 0.094 0.000 1.114 180 Y CB 2.026 40.545 38.460 0.098 0.000 1.208 180 Y HN 0.189 nan 8.280 nan 0.000 0.458 181 T N 2.905 117.606 114.554 0.245 0.000 2.812 181 T HA 0.791 5.141 4.350 0.001 0.000 0.282 181 T C -0.691 174.105 174.700 0.160 0.000 0.990 181 T CA -0.633 61.567 62.100 0.167 0.000 0.960 181 T CB 0.421 69.349 68.868 0.100 0.000 0.948 181 T HN 0.664 nan 8.240 nan 0.000 0.438 182 I N 0.314 120.966 120.570 0.137 0.000 3.239 182 I HA 0.743 4.914 4.170 0.001 0.000 0.314 182 I C -1.695 174.459 176.117 0.062 0.000 1.126 182 I CA -2.068 59.276 61.300 0.074 0.000 0.973 182 I CB 2.214 40.208 38.000 -0.009 0.000 1.252 182 I HN 0.553 nan 8.210 nan 0.000 0.463 183 L N 3.148 124.377 121.223 0.010 0.000 2.333 183 L HA 0.553 4.893 4.340 0.001 0.000 0.280 183 L C -0.755 176.101 176.870 -0.024 0.000 1.004 183 L CA -0.644 54.207 54.840 0.018 0.000 0.820 183 L CB 1.951 44.015 42.059 0.008 0.000 1.247 183 L HN 0.473 nan 8.230 nan 0.000 0.416 184 L N 2.759 123.986 121.223 0.008 0.000 2.343 184 L HA 0.431 4.771 4.340 0.001 0.000 0.275 184 L C -0.215 176.742 176.870 0.145 0.000 1.056 184 L CA -0.520 54.309 54.840 -0.018 0.000 0.804 184 L CB 1.400 43.363 42.059 -0.161 0.000 1.203 184 L HN 0.601 nan 8.230 nan 0.000 0.440 185 H N 2.412 121.509 119.070 0.046 0.000 2.685 185 H HA 0.132 4.688 4.556 0.000 0.000 0.307 185 H C -1.157 174.227 175.328 0.093 0.000 1.017 185 H CA -0.862 55.216 56.048 0.050 0.000 1.237 185 H CB 1.385 31.138 29.762 -0.015 0.000 1.409 185 H HN 0.528 nan 8.280 nan 0.000 0.488 186 D N 6.306 126.844 120.400 0.230 0.000 2.374 186 D HA -0.011 4.629 4.640 0.001 0.000 0.240 186 D C 1.500 177.696 176.300 -0.173 0.000 1.229 186 D CA -0.398 53.588 54.000 -0.024 0.000 0.895 186 D CB 0.321 41.099 40.800 -0.037 0.000 1.046 186 D HN 0.746 nan 8.370 nan 0.000 0.498 187 I N 0.913 121.230 120.570 -0.422 0.000 3.444 187 I HA 0.066 4.237 4.170 0.001 0.000 0.287 187 I C 1.479 177.452 176.117 -0.239 0.000 1.302 187 I CA 0.146 61.139 61.300 -0.512 0.000 1.368 187 I CB 0.134 37.634 38.000 -0.833 0.000 1.048 187 I HN 0.207 nan 8.210 nan 0.000 0.487 188 A N 1.940 124.704 122.820 -0.094 0.000 1.903 188 A HA -0.067 4.253 4.320 0.001 0.000 0.213 188 A C 2.425 179.975 177.584 -0.057 0.000 1.185 188 A CA 1.488 53.519 52.037 -0.012 0.000 0.628 188 A CB -0.575 18.437 19.000 0.020 0.000 0.830 188 A HN 0.596 nan 8.150 nan 0.000 0.446 189 S N -2.591 113.077 115.700 -0.053 0.000 2.524 189 S HA 0.169 4.639 4.470 0.001 0.000 0.215 189 S C 0.299 174.900 174.600 0.002 0.000 0.986 189 S CA 0.332 58.515 58.200 -0.029 0.000 0.911 189 S CB 0.238 63.427 63.200 -0.018 0.000 0.805 189 S HN 0.361 nan 8.310 nan 0.000 0.501 190 Q N 1.038 120.849 119.800 0.019 0.000 2.459 190 Q HA -0.131 4.210 4.340 0.001 0.000 0.322 190 Q C -0.833 175.233 176.000 0.109 0.000 1.427 190 Q CA 1.054 56.919 55.803 0.102 0.000 0.861 190 Q CB -2.004 26.771 28.738 0.062 0.000 1.137 190 Q HN 0.850 nan 8.270 nan 0.000 0.394 191 E N -0.161 120.128 120.200 0.149 0.000 2.369 191 E HA 0.711 5.062 4.350 0.001 0.000 0.270 191 E C 0.023 176.722 176.600 0.166 0.000 0.909 191 E CA -1.037 55.435 56.400 0.120 0.000 0.775 191 E CB 1.719 31.480 29.700 0.102 0.000 1.270 191 E HN 0.163 nan 8.360 nan 0.000 0.445 192 I N 2.015 122.647 120.570 0.104 0.000 2.433 192 I HA 0.361 4.531 4.170 0.001 0.000 0.292 192 I C -0.995 175.193 176.117 0.118 0.000 1.001 192 I CA -0.833 60.523 61.300 0.094 0.000 1.119 192 I CB 1.191 39.200 38.000 0.016 0.000 1.289 192 I HN 0.298 nan 8.210 nan 0.000 0.438 193 I N 8.083 128.744 120.570 0.152 0.000 2.439 193 I HA 0.392 4.562 4.170 0.001 0.000 0.285 193 I C -2.506 173.722 176.117 0.184 0.000 1.021 193 I CA -1.957 59.453 61.300 0.182 0.000 1.091 193 I CB 1.494 39.662 38.000 0.281 0.000 1.242 193 I HN 0.230 nan 8.210 nan 0.000 0.439 194 P HA 0.171 nan 4.420 nan 0.000 0.275 194 P C -1.126 176.276 177.300 0.170 0.000 1.228 194 P CA -0.267 62.899 63.100 0.109 0.000 0.786 194 P CB 0.746 32.468 31.700 0.036 0.000 0.927 195 W N 2.241 123.516 121.300 -0.042 0.000 3.167 195 W HA 0.298 4.958 4.660 0.001 0.000 0.324 195 W C -1.499 175.014 176.519 -0.010 0.000 1.230 195 W CA -0.286 57.032 57.345 -0.044 0.000 1.184 195 W CB 2.353 31.758 29.460 -0.092 0.000 1.414 195 W HN 0.200 nan 8.180 nan 0.000 0.551 196 Q N 4.550 124.444 119.800 0.156 0.000 2.353 196 Q HA 0.581 4.921 4.340 0.001 0.000 0.268 196 Q C -0.962 175.222 176.000 0.307 0.000 1.045 196 Q CA -0.374 55.539 55.803 0.183 0.000 0.811 196 Q CB 2.127 30.894 28.738 0.047 0.000 1.305 196 Q HN 0.592 nan 8.270 nan 0.000 0.447 197 M N 1.777 121.551 119.600 0.291 0.000 2.324 197 M HA 0.481 4.961 4.480 0.001 0.000 0.288 197 M C -1.183 175.287 176.300 0.283 0.000 1.097 197 M CA -0.923 54.548 55.300 0.286 0.000 0.928 197 M CB 2.337 35.083 32.600 0.243 0.000 1.648 197 M HN 0.164 nan 8.290 nan 0.000 0.460 198 Q N 2.977 122.926 119.800 0.249 0.000 2.322 198 Q HA 0.546 4.887 4.340 0.001 0.000 0.256 198 Q C -0.997 175.140 176.000 0.229 0.000 0.960 198 Q CA -0.326 55.616 55.803 0.232 0.000 0.934 198 Q CB 2.217 31.085 28.738 0.217 0.000 1.200 198 Q HN 0.737 nan 8.270 nan 0.000 0.435 199 V N 4.245 124.333 119.914 0.290 0.000 2.459 199 V HA 0.399 4.520 4.120 0.001 0.000 0.295 199 V C -0.342 175.943 176.094 0.318 0.000 1.029 199 V CA -0.822 61.667 62.300 0.314 0.000 0.874 199 V CB 1.619 33.695 31.823 0.421 0.000 0.985 199 V HN 0.532 nan 8.190 nan 0.000 0.438 200 L N 4.503 125.913 121.223 0.312 0.000 2.322 200 L HA 0.656 4.997 4.340 0.001 0.000 0.281 200 L C -0.849 176.342 176.870 0.536 0.000 1.014 200 L CA -0.031 55.032 54.840 0.371 0.000 0.815 200 L CB 1.539 43.731 42.059 0.222 0.000 1.247 200 L HN 0.813 nan 8.230 nan 0.000 0.421 201 W N 4.105 125.636 121.300 0.385 0.000 3.127 201 W HA 0.568 5.229 4.660 0.001 0.000 0.330 201 W C -1.454 175.231 176.519 0.276 0.000 1.187 201 W CA -0.370 57.175 57.345 0.332 0.000 1.198 201 W CB 1.034 30.670 29.460 0.294 0.000 1.408 201 W HN 0.524 nan 8.180 nan 0.000 0.529 202 H N 5.729 124.191 119.070 -1.015 0.000 3.087 202 H HA 0.256 4.812 4.556 0.001 0.000 0.348 202 H C -2.227 172.229 175.328 -1.453 0.000 1.092 202 H CA -1.610 53.674 56.048 -1.273 0.000 1.285 202 H CB 2.869 32.101 29.762 -0.884 0.000 1.875 202 H HN 0.129 nan 8.280 nan 0.000 0.512 203 P HA -0.183 nan 4.420 nan 0.000 0.217 203 P C 1.060 178.171 177.300 -0.316 0.000 1.148 203 P CA 1.428 64.099 63.100 -0.716 0.000 0.834 203 P CB 0.541 31.875 31.700 -0.609 0.000 0.783 204 Q N -2.317 117.337 119.800 -0.242 0.000 2.226 204 Q HA 0.005 4.345 4.340 0.001 0.000 0.199 204 Q C 2.012 177.763 176.000 -0.414 0.000 0.945 204 Q CA 1.360 56.931 55.803 -0.387 0.000 0.861 204 Q CB -1.006 27.331 28.738 -0.669 0.000 0.953 204 Q HN 0.404 nan 8.270 nan 0.000 0.490 205 Y N 1.025 121.208 120.300 -0.195 0.000 2.516 205 Y HA 0.226 4.776 4.550 0.001 0.000 0.291 205 Y C 1.590 177.481 175.900 -0.014 0.000 1.131 205 Y CA 0.732 58.769 58.100 -0.104 0.000 1.281 205 Y CB -0.237 38.172 38.460 -0.086 0.000 1.013 205 Y HN 0.255 nan 8.280 nan 0.000 0.554 206 G N -0.263 108.576 108.800 0.065 0.000 2.615 206 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 206 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 206 G C -0.528 174.556 174.900 0.306 0.000 1.339 206 G CA -0.460 44.739 45.100 0.165 0.000 0.884 206 G HN 0.067 nan 8.290 nan 0.000 0.559 207 T N 1.014 115.763 114.554 0.326 0.000 2.795 207 T HA 0.609 4.959 4.350 0.001 0.000 0.282 207 T C 0.113 174.931 174.700 0.196 0.000 0.980 207 T CA -0.022 62.306 62.100 0.379 0.000 1.012 207 T CB 1.571 70.651 68.868 0.352 0.000 0.936 207 T HN 0.713 nan 8.240 nan 0.000 0.457 208 K N 2.644 123.211 120.400 0.279 0.000 2.541 208 K HA 0.497 4.818 4.320 0.001 0.000 0.250 208 K C -1.300 175.412 176.600 0.186 0.000 0.950 208 K CA -0.660 55.749 56.287 0.204 0.000 0.805 208 K CB 1.464 34.026 32.500 0.104 0.000 1.166 208 K HN 0.342 nan 8.250 nan 0.000 0.430 209 V N 6.261 126.240 119.914 0.109 0.000 2.338 209 V HA 0.040 4.160 4.120 0.001 0.000 0.255 209 V C 1.420 177.459 176.094 -0.091 0.000 1.082 209 V CA 0.023 62.327 62.300 0.007 0.000 0.951 209 V CB 0.648 32.400 31.823 -0.118 0.000 1.102 209 V HN 0.859 nan 8.190 nan 0.000 0.489 210 K N 3.371 123.736 120.400 -0.058 0.000 2.057 210 K HA -0.061 4.259 4.320 0.001 0.000 0.207 210 K C 0.445 176.759 176.600 -0.475 0.000 1.049 210 K CA 1.222 57.359 56.287 -0.250 0.000 0.931 210 K CB 0.174 32.555 32.500 -0.198 0.000 0.714 210 K HN 0.724 nan 8.250 nan 0.000 0.440 211 H N -1.462 117.654 119.070 0.076 0.000 3.017 211 H HA 0.270 4.826 4.556 0.001 0.000 0.346 211 H C -1.317 174.094 175.328 0.139 0.000 1.286 211 H CA -0.834 55.267 56.048 0.089 0.000 1.120 211 H CB 1.782 31.582 29.762 0.063 0.000 1.860 211 H HN 0.340 nan 8.280 nan 0.000 0.542 212 N N -0.598 118.281 118.700 0.298 0.000 3.340 212 N HA 0.396 5.137 4.740 0.001 0.000 0.234 212 N C -1.745 173.898 175.510 0.222 0.000 1.196 212 N CA -0.552 52.684 53.050 0.310 0.000 0.958 212 N CB 1.752 40.496 38.487 0.429 0.000 1.608 212 N HN 0.681 nan 8.380 nan 0.000 0.515 213 S N -0.083 115.593 115.700 -0.039 0.000 2.547 213 S HA 0.529 5.000 4.470 0.001 0.000 0.270 213 S C -1.046 172.772 174.600 -1.304 0.000 1.150 213 S CA -1.163 56.755 58.200 -0.470 0.000 0.850 213 S CB 1.620 64.662 63.200 -0.263 0.000 1.118 213 S HN 0.908 nan 8.310 nan 0.000 0.461 214 R N 0.912 120.414 120.500 -1.664 0.000 2.590 214 R HA 0.450 4.791 4.340 0.001 0.000 0.274 214 R C -0.817 175.076 176.300 -0.678 0.000 1.061 214 R CA -0.218 54.930 56.100 -1.587 0.000 1.081 214 R CB 0.127 29.729 30.300 -1.163 0.000 0.984 214 R HN 0.706 nan 8.270 nan 0.000 0.448 215 L N 5.812 126.784 121.223 -0.418 0.000 2.331 215 L HA 0.513 4.853 4.340 0.001 0.000 0.275 215 L C -1.960 174.826 176.870 -0.139 0.000 1.022 215 L CA -2.481 52.231 54.840 -0.213 0.000 0.812 215 L CB 1.775 43.763 42.059 -0.119 0.000 1.257 215 L HN 0.595 nan 8.230 nan 0.000 0.435 216 P HA 0.254 nan 4.420 nan 0.000 0.274 216 P C -0.975 176.301 177.300 -0.040 0.000 1.237 216 P CA -0.440 62.620 63.100 -0.067 0.000 0.793 216 P CB 0.795 32.461 31.700 -0.058 0.000 0.977 217 K N 0.000 120.385 120.400 -0.025 0.000 2.780 217 K HA 0.000 4.320 4.320 0.001 0.000 0.191 217 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 217 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543