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 2hl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N -0.469 115.262 115.700 0.052 0.000 2.550 2 S HA 0.929 5.398 4.470 -0.002 0.000 0.270 2 S C -0.505 174.185 174.600 0.150 0.000 1.145 2 S CA 0.108 58.380 58.200 0.119 0.000 0.852 2 S CB 1.598 64.908 63.200 0.183 0.000 1.119 2 S HN 2.329 nan 8.310 nan 0.000 0.465 3 T N -1.280 113.377 114.554 0.172 0.000 2.906 3 T HA 0.639 4.988 4.350 -0.002 0.000 0.295 3 T C -1.153 173.590 174.700 0.073 0.000 1.075 3 T CA -0.702 61.469 62.100 0.117 0.000 1.005 3 T CB 1.894 70.798 68.868 0.060 0.000 1.136 3 T HN 0.831 nan 8.240 nan 0.000 0.498 4 Q N 0.489 120.218 119.800 -0.118 0.000 2.307 4 Q HA 0.553 4.893 4.340 -0.002 0.000 0.262 4 Q C -0.112 175.727 176.000 -0.268 0.000 0.961 4 Q CA -0.090 55.412 55.803 -0.503 0.000 0.882 4 Q CB 0.802 29.092 28.738 -0.747 0.000 1.264 4 Q HN 1.503 nan 8.270 nan 0.000 0.446 5 G N 3.147 111.810 108.800 -0.229 0.000 2.770 5 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.686 5 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.686 5 G C -0.879 174.036 174.900 0.025 0.000 1.180 5 G CA -0.313 44.728 45.100 -0.098 0.000 0.767 5 G HN 0.864 nan 8.290 nan 0.000 0.646 6 I N -1.103 119.510 120.570 0.071 0.000 3.108 6 I HA 0.909 5.078 4.170 -0.002 0.000 0.312 6 I C 0.625 176.791 176.117 0.082 0.000 1.095 6 I CA -0.775 60.607 61.300 0.136 0.000 1.000 6 I CB 2.173 40.322 38.000 0.249 0.000 1.229 6 I HN 1.092 nan 8.210 nan 0.000 0.454 7 S N 0.958 116.710 115.700 0.088 0.000 2.579 7 S HA 0.151 4.620 4.470 -0.002 0.000 0.275 7 S C 0.682 175.319 174.600 0.061 0.000 1.345 7 S CA -0.208 58.025 58.200 0.054 0.000 1.031 7 S CB 1.019 64.250 63.200 0.051 0.000 0.892 7 S HN 0.811 nan 8.310 nan 0.000 0.529 8 E N 1.210 121.428 120.200 0.030 0.000 2.118 8 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 8 E C 1.123 177.761 176.600 0.062 0.000 0.992 8 E CA 1.635 58.063 56.400 0.046 0.000 0.804 8 E CB -0.171 29.535 29.700 0.009 0.000 0.741 8 E HN 0.698 nan 8.360 nan 0.000 0.458 9 D N 0.596 121.010 120.400 0.023 0.000 2.097 9 D HA -0.144 4.495 4.640 -0.002 0.000 0.195 9 D C 1.954 178.232 176.300 -0.036 0.000 0.989 9 D CA 0.622 54.616 54.000 -0.009 0.000 0.827 9 D CB -0.245 40.548 40.800 -0.012 0.000 0.966 9 D HN 0.068 nan 8.370 nan 0.000 0.456 10 L N -0.035 121.180 121.223 -0.013 0.000 2.027 10 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 10 L C 2.220 179.037 176.870 -0.089 0.000 1.074 10 L CA 1.529 56.327 54.840 -0.069 0.000 0.745 10 L CB -1.043 41.005 42.059 -0.017 0.000 0.898 10 L HN 0.041 nan 8.230 nan 0.000 0.433 11 Y N 0.737 120.966 120.300 -0.117 0.000 2.114 11 Y HA -0.325 4.224 4.550 -0.002 0.000 0.282 11 Y C 2.420 178.162 175.900 -0.263 0.000 1.165 11 Y CA 2.309 60.316 58.100 -0.155 0.000 1.148 11 Y CB -0.415 37.996 38.460 -0.080 0.000 0.972 11 Y HN 0.369 nan 8.280 nan 0.000 0.504 12 N N 0.235 118.849 118.700 -0.144 0.000 2.223 12 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 12 N C 1.920 177.211 175.510 -0.365 0.000 1.016 12 N CA 1.406 54.298 53.050 -0.263 0.000 0.863 12 N CB -0.467 37.956 38.487 -0.106 0.000 0.983 12 N HN 0.287 nan 8.380 nan 0.000 0.429 13 R N 1.303 121.607 120.500 -0.327 0.000 2.081 13 R HA 0.081 4.420 4.340 -0.002 0.000 0.235 13 R C 2.098 178.095 176.300 -0.504 0.000 1.131 13 R CA 0.944 56.807 56.100 -0.395 0.000 0.960 13 R CB -0.655 29.436 30.300 -0.348 0.000 0.856 13 R HN 0.208 nan 8.270 nan 0.000 0.436 14 L N -0.442 120.498 121.223 -0.471 0.000 2.046 14 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 14 L C 2.281 178.823 176.870 -0.546 0.000 1.077 14 L CA 1.102 55.736 54.840 -0.344 0.000 0.747 14 L CB -0.562 41.343 42.059 -0.257 0.000 0.896 14 L HN 0.048 nan 8.230 nan 0.000 0.432 15 V N -0.048 119.298 119.914 -0.946 0.000 2.343 15 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 15 V C 2.363 178.101 176.094 -0.593 0.000 1.051 15 V CA 1.721 63.456 62.300 -0.941 0.000 1.036 15 V CB -0.479 30.782 31.823 -0.938 0.000 0.654 15 V HN 0.444 nan 8.190 nan 0.000 0.451 16 E N -0.476 119.427 120.200 -0.495 0.000 2.077 16 E HA -0.212 4.138 4.350 -0.002 0.000 0.193 16 E C 2.271 178.626 176.600 -0.409 0.000 0.989 16 E CA 1.383 57.540 56.400 -0.405 0.000 0.800 16 E CB -0.173 29.317 29.700 -0.348 0.000 0.746 16 E HN 0.396 nan 8.360 nan 0.000 0.452 17 M N -0.072 119.283 119.600 -0.409 0.000 2.254 17 M HA -0.010 4.469 4.480 -0.002 0.000 0.265 17 M C 2.393 178.435 176.300 -0.431 0.000 1.066 17 M CA 0.858 55.981 55.300 -0.294 0.000 1.123 17 M CB -0.671 31.793 32.600 -0.226 0.000 1.388 17 M HN 0.109 nan 8.290 nan 0.000 0.425 18 A N 0.120 122.442 122.820 -0.830 0.000 1.933 18 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 18 A C 2.294 179.404 177.584 -0.789 0.000 1.175 18 A CA 2.173 53.436 52.037 -1.290 0.000 0.628 18 A CB -1.020 17.441 19.000 -0.899 0.000 0.814 18 A HN 0.459 nan 8.150 nan 0.000 0.444 19 T N 0.345 114.487 114.554 -0.687 0.000 2.737 19 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 19 T C 1.802 176.109 174.700 -0.655 0.000 1.038 19 T CA 1.510 63.114 62.100 -0.827 0.000 1.144 19 T CB -0.404 68.041 68.868 -0.706 0.000 0.866 19 T HN 0.429 nan 8.240 nan 0.000 0.434 20 I N 1.118 121.429 120.570 -0.432 0.000 2.226 20 I HA -0.180 3.989 4.170 -0.002 0.000 0.245 20 I C 2.704 178.693 176.117 -0.214 0.000 1.100 20 I CA 0.976 62.110 61.300 -0.277 0.000 1.374 20 I CB -0.344 37.532 38.000 -0.207 0.000 1.057 20 I HN 0.177 nan 8.210 nan 0.000 0.413 21 S N 0.031 115.594 115.700 -0.227 0.000 2.368 21 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 21 S C 1.954 176.509 174.600 -0.075 0.000 1.030 21 S CA 1.064 59.203 58.200 -0.102 0.000 0.999 21 S CB -0.161 63.006 63.200 -0.055 0.000 0.844 21 S HN 0.426 nan 8.310 nan 0.000 0.459 22 Q N 0.668 120.329 119.800 -0.232 0.000 2.230 22 Q HA 0.169 4.508 4.340 -0.002 0.000 0.202 22 Q C 2.279 178.385 176.000 0.177 0.000 0.963 22 Q CA 1.034 56.785 55.803 -0.085 0.000 0.866 22 Q CB -0.473 28.006 28.738 -0.430 0.000 0.931 22 Q HN 0.569 nan 8.270 nan 0.000 0.452 23 A N 0.836 123.678 122.820 0.036 0.000 2.066 23 A HA 0.108 4.427 4.320 -0.002 0.000 0.218 23 A C 2.227 179.887 177.584 0.126 0.000 1.157 23 A CA 1.112 53.320 52.037 0.285 0.000 0.670 23 A CB -0.319 18.794 19.000 0.188 0.000 0.804 23 A HN 0.301 nan 8.150 nan 0.000 0.453 24 A N -1.227 121.622 122.820 0.049 0.000 2.076 24 A HA -0.094 4.225 4.320 -0.002 0.000 0.220 24 A C 1.768 179.449 177.584 0.161 0.000 1.160 24 A CA 1.214 53.302 52.037 0.085 0.000 0.653 24 A CB -0.802 18.250 19.000 0.087 0.000 0.801 24 A HN 0.630 nan 8.150 nan 0.000 0.455 25 Y N -1.266 119.153 120.300 0.199 0.000 2.583 25 Y HA 0.257 4.806 4.550 -0.002 0.000 0.293 25 Y C 1.554 177.555 175.900 0.169 0.000 1.157 25 Y CA 0.782 58.998 58.100 0.192 0.000 1.315 25 Y CB 0.173 38.725 38.460 0.155 0.000 1.021 25 Y HN 0.311 nan 8.280 nan 0.000 0.536 26 A N -0.280 122.703 122.820 0.271 0.000 3.234 26 A HA 0.318 4.637 4.320 -0.002 0.000 0.247 26 A C -0.316 177.322 177.584 0.090 0.000 0.938 26 A CA -0.434 51.703 52.037 0.167 0.000 1.039 26 A CB -0.239 18.830 19.000 0.115 0.000 1.197 26 A HN 0.297 nan 8.150 nan 0.000 0.498 27 D N 0.370 120.849 120.400 0.132 0.000 2.772 27 D HA -0.194 4.445 4.640 -0.002 0.000 0.233 27 D C 0.419 176.515 176.300 -0.339 0.000 1.143 27 D CA 1.385 55.395 54.000 0.016 0.000 0.700 27 D CB -1.496 39.365 40.800 0.103 0.000 1.076 27 D HN 0.920 nan 8.370 nan 0.000 0.430 28 L N -2.476 118.490 121.223 -0.429 0.000 3.634 28 L HA -0.283 4.056 4.340 -0.002 0.000 0.423 28 L C 1.260 178.030 176.870 -0.166 0.000 1.253 28 L CA 0.640 55.237 54.840 -0.406 0.000 0.885 28 L CB -2.120 39.484 42.059 -0.759 0.000 1.789 28 L HN 0.625 nan 8.230 nan 0.000 0.904 29 c N -0.929 117.648 118.600 -0.039 0.000 2.611 29 c HA 0.218 4.787 4.570 -0.002 0.000 0.416 29 c C 1.646 175.790 174.090 0.090 0.000 1.366 29 c CA -0.040 56.281 56.329 -0.013 0.000 1.761 29 c CB 0.431 42.907 42.510 -0.056 0.000 2.619 29 c HN 0.806 nan 8.230 nan 0.000 0.606 30 N N 0.230 118.943 118.700 0.021 0.000 2.725 30 N HA -0.202 4.537 4.740 -0.002 0.000 0.249 30 N C -0.124 175.495 175.510 0.183 0.000 1.103 30 N CA 1.536 54.629 53.050 0.072 0.000 0.707 30 N CB -1.730 36.740 38.487 -0.029 0.000 1.043 30 N HN 1.035 nan 8.380 nan 0.000 0.553 31 I N -2.636 117.974 120.570 0.068 0.000 2.945 31 I HA 0.498 4.667 4.170 -0.002 0.000 0.292 31 I C -1.521 174.574 176.117 -0.036 0.000 1.093 31 I CA -1.757 59.536 61.300 -0.012 0.000 1.336 31 I CB 0.136 38.076 38.000 -0.099 0.000 1.435 31 I HN -0.231 nan 8.210 nan 0.000 0.593 32 P HA 0.008 nan 4.420 nan 0.000 0.266 32 P C 0.609 177.872 177.300 -0.062 0.000 1.193 32 P CA -0.002 63.060 63.100 -0.064 0.000 0.770 32 P CB 0.639 32.285 31.700 -0.090 0.000 0.836 33 S N 0.176 115.846 115.700 -0.050 0.000 2.442 33 S HA -0.162 4.307 4.470 -0.002 0.000 0.236 33 S C 1.542 176.112 174.600 -0.050 0.000 1.007 33 S CA 1.500 59.673 58.200 -0.046 0.000 0.965 33 S CB -1.491 61.687 63.200 -0.036 0.000 0.773 33 S HN 0.633 nan 8.310 nan 0.000 0.504 34 T N -0.227 114.292 114.554 -0.058 0.000 3.113 34 T HA 0.273 4.622 4.350 -0.002 0.000 0.263 34 T C 0.569 175.228 174.700 -0.067 0.000 1.143 34 T CA 0.061 62.125 62.100 -0.061 0.000 1.090 34 T CB -0.758 68.068 68.868 -0.070 0.000 0.922 34 T HN 0.459 nan 8.240 nan 0.000 0.521 35 I N 2.056 122.581 120.570 -0.074 0.000 2.353 35 I HA 0.341 4.510 4.170 -0.002 0.000 0.293 35 I C -0.177 175.899 176.117 -0.069 0.000 0.992 35 I CA -1.195 60.057 61.300 -0.080 0.000 1.268 35 I CB 1.342 39.282 38.000 -0.100 0.000 1.387 35 I HN 0.053 nan 8.210 nan 0.000 0.478 36 I N 6.167 126.701 120.570 -0.060 0.000 2.315 36 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 36 I C 0.265 176.354 176.117 -0.046 0.000 1.006 36 I CA -0.539 60.733 61.300 -0.046 0.000 1.265 36 I CB 1.173 39.152 38.000 -0.034 0.000 1.387 36 I HN 0.561 nan 8.210 nan 0.000 0.475 37 K N 4.958 125.329 120.400 -0.049 0.000 2.285 37 K HA 0.485 4.804 4.320 -0.002 0.000 0.286 37 K C 0.416 177.033 176.600 0.030 0.000 1.072 37 K CA -0.256 56.003 56.287 -0.047 0.000 0.913 37 K CB 0.864 33.295 32.500 -0.115 0.000 1.067 37 K HN 0.834 nan 8.250 nan 0.000 0.479 38 G N 2.694 111.541 108.800 0.078 0.000 2.641 38 G HA2 0.069 4.028 3.960 -0.002 0.000 0.239 38 G HA3 0.069 4.028 3.960 -0.002 0.000 0.239 38 G C -0.867 174.138 174.900 0.176 0.000 1.402 38 G CA -0.534 44.627 45.100 0.103 0.000 1.046 38 G HN 0.749 nan 8.290 nan 0.000 0.565 39 E N -0.232 120.040 120.200 0.120 0.000 2.452 39 E HA 0.143 4.492 4.350 -0.002 0.000 0.261 39 E C -0.126 176.511 176.600 0.062 0.000 0.987 39 E CA -0.252 56.202 56.400 0.089 0.000 0.926 39 E CB 0.471 30.197 29.700 0.044 0.000 0.934 39 E HN 0.244 nan 8.360 nan 0.000 0.452 40 K N 4.472 124.850 120.400 -0.036 0.000 2.339 40 K HA 0.166 4.485 4.320 -0.002 0.000 0.286 40 K C -0.850 175.598 176.600 -0.253 0.000 1.050 40 K CA -0.026 56.037 56.287 -0.372 0.000 0.956 40 K CB 0.340 32.633 32.500 -0.345 0.000 0.990 40 K HN 0.399 nan 8.250 nan 0.000 0.475 41 I N 5.563 125.943 120.570 -0.317 0.000 2.371 41 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 41 I C -0.734 175.355 176.117 -0.048 0.000 1.028 41 I CA -0.502 60.724 61.300 -0.124 0.000 1.345 41 I CB 0.438 38.382 38.000 -0.094 0.000 1.407 41 I HN 0.592 nan 8.210 nan 0.000 0.501 42 Y N 7.266 127.489 120.300 -0.128 0.000 2.480 42 Y HA 0.373 4.922 4.550 -0.001 0.000 0.329 42 Y C -1.462 174.402 175.900 -0.059 0.000 1.127 42 Y CA -1.108 56.927 58.100 -0.109 0.000 1.037 42 Y CB 1.532 39.913 38.460 -0.133 0.000 1.320 42 Y HN 0.581 nan 8.280 nan 0.000 0.446 43 N N 3.801 122.099 118.700 -0.670 0.000 2.352 43 N HA 0.502 5.241 4.740 -0.002 0.000 0.291 43 N C -0.268 174.647 175.510 -0.992 0.000 1.040 43 N CA 0.445 53.089 53.050 -0.677 0.000 0.864 43 N CB 2.412 40.712 38.487 -0.312 0.000 1.440 43 N HN 0.892 nan 8.380 nan 0.000 0.483 44 A N 3.021 125.335 122.820 -0.843 0.000 1.968 44 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 44 A C 1.874 179.333 177.584 -0.209 0.000 1.169 44 A CA 1.323 53.070 52.037 -0.484 0.000 0.638 44 A CB -0.320 18.603 19.000 -0.129 0.000 0.812 44 A HN 0.785 nan 8.150 nan 0.000 0.446 45 Q N 0.000 119.694 119.800 -0.178 0.000 2.079 45 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 45 Q C 1.946 177.901 176.000 -0.074 0.000 0.974 45 Q CA 2.403 58.150 55.803 -0.094 0.000 0.840 45 Q CB -0.299 28.390 28.738 -0.083 0.000 0.898 45 Q HN 0.704 nan 8.270 nan 0.000 0.430 46 T N -3.540 110.953 114.554 -0.102 0.000 3.060 46 T HA 0.090 4.439 4.350 -0.002 0.000 0.249 46 T C 0.406 175.089 174.700 -0.028 0.000 1.079 46 T CA 0.492 62.563 62.100 -0.049 0.000 1.013 46 T CB 0.058 68.898 68.868 -0.047 0.000 0.975 46 T HN 0.388 nan 8.240 nan 0.000 0.518 47 D N 0.505 120.856 120.400 -0.081 0.000 2.811 47 D HA -0.145 4.494 4.640 -0.002 0.000 0.231 47 D C -0.640 175.689 176.300 0.049 0.000 1.157 47 D CA 0.197 54.199 54.000 0.004 0.000 0.716 47 D CB -1.653 39.202 40.800 0.091 0.000 1.077 47 D HN 0.446 nan 8.370 nan 0.000 0.428 48 I N 1.341 121.904 120.570 -0.011 0.000 2.517 48 I HA 0.132 4.301 4.170 -0.002 0.000 0.285 48 I C 0.864 177.046 176.117 0.109 0.000 1.106 48 I CA 0.293 61.631 61.300 0.062 0.000 1.402 48 I CB 0.305 38.335 38.000 0.051 0.000 1.399 48 I HN 0.138 nan 8.210 nan 0.000 0.535 49 N N 4.730 123.503 118.700 0.121 0.000 2.321 49 N HA 0.744 5.483 4.740 -0.002 0.000 0.299 49 N C -0.021 175.432 175.510 -0.094 0.000 1.048 49 N CA -0.349 52.696 53.050 -0.009 0.000 0.836 49 N CB 2.989 41.445 38.487 -0.052 0.000 1.269 49 N HN 0.815 nan 8.380 nan 0.000 0.486 50 G N 0.625 109.181 108.800 -0.406 0.000 2.554 50 G HA2 0.525 4.484 3.960 -0.002 0.000 0.306 50 G HA3 0.525 4.484 3.960 -0.002 0.000 0.306 50 G C -2.162 172.372 174.900 -0.610 0.000 1.320 50 G CA -0.590 44.290 45.100 -0.367 0.000 0.800 50 G HN 0.394 nan 8.290 nan 0.000 0.481 51 W N -0.634 120.551 121.300 -0.192 0.000 3.167 51 W HA 0.552 5.211 4.660 -0.002 0.000 0.324 51 W C -1.051 175.374 176.519 -0.157 0.000 1.230 51 W CA -0.793 56.476 57.345 -0.127 0.000 1.184 51 W CB 2.292 31.698 29.460 -0.089 0.000 1.414 51 W HN 0.506 nan 8.180 nan 0.000 0.551 52 I N 2.921 123.571 120.570 0.133 0.000 2.392 52 I HA 0.498 4.667 4.170 -0.002 0.000 0.295 52 I C -0.839 175.328 176.117 0.083 0.000 0.985 52 I CA -0.421 60.919 61.300 0.066 0.000 1.221 52 I CB 0.850 38.874 38.000 0.039 0.000 1.366 52 I HN 0.240 nan 8.210 nan 0.000 0.467 53 L N 6.765 128.008 121.223 0.033 0.000 2.327 53 L HA 0.655 4.994 4.340 -0.002 0.000 0.258 53 L C -0.621 176.237 176.870 -0.019 0.000 1.024 53 L CA -0.953 53.886 54.840 -0.001 0.000 0.825 53 L CB 2.133 44.172 42.059 -0.033 0.000 1.386 53 L HN 0.523 nan 8.230 nan 0.000 0.417 54 R N 0.423 120.899 120.500 -0.040 0.000 2.621 54 R HA 0.341 4.680 4.340 -0.002 0.000 0.284 54 R C -1.887 174.382 176.300 -0.052 0.000 0.998 54 R CA -0.577 55.494 56.100 -0.048 0.000 0.895 54 R CB 1.926 32.152 30.300 -0.125 0.000 1.195 54 R HN 0.602 nan 8.270 nan 0.000 0.450 55 D N 2.596 122.967 120.400 -0.047 0.000 2.453 55 D HA 0.135 4.774 4.640 -0.002 0.000 0.238 55 D C -0.296 175.938 176.300 -0.109 0.000 1.088 55 D CA -0.276 53.674 54.000 -0.083 0.000 0.854 55 D CB 1.454 42.188 40.800 -0.111 0.000 1.076 55 D HN 0.519 nan 8.370 nan 0.000 0.533 56 D N 1.951 122.315 120.400 -0.059 0.000 2.347 56 D HA -0.057 4.582 4.640 -0.002 0.000 0.215 56 D C 1.340 177.576 176.300 -0.106 0.000 0.976 56 D CA 0.699 54.682 54.000 -0.029 0.000 0.884 56 D CB 0.638 41.469 40.800 0.051 0.000 0.915 56 D HN 0.404 nan 8.370 nan 0.000 0.526 57 T N 0.066 114.554 114.554 -0.110 0.000 2.809 57 T HA -0.089 4.260 4.350 -0.002 0.000 0.260 57 T C 2.087 176.697 174.700 -0.150 0.000 1.039 57 T CA 1.296 63.333 62.100 -0.107 0.000 1.141 57 T CB 0.006 68.826 68.868 -0.081 0.000 0.869 57 T HN 0.171 nan 8.240 nan 0.000 0.437 58 S N 0.637 116.227 115.700 -0.183 0.000 2.575 58 S HA 0.178 4.647 4.470 -0.002 0.000 0.215 58 S C 0.492 174.909 174.600 -0.305 0.000 0.966 58 S CA -0.206 57.877 58.200 -0.196 0.000 0.911 58 S CB -0.418 62.686 63.200 -0.160 0.000 0.780 58 S HN 0.465 nan 8.310 nan 0.000 0.514 59 K N 1.744 121.823 120.400 -0.535 0.000 3.393 59 K HA -0.166 4.153 4.320 -0.002 0.000 0.272 59 K C -0.653 175.485 176.600 -0.771 0.000 1.004 59 K CA 1.111 56.692 56.287 -1.176 0.000 0.764 59 K CB -1.936 30.076 32.500 -0.813 0.000 1.373 59 K HN 0.936 nan 8.250 nan 0.000 0.458 60 E N 0.195 120.156 120.200 -0.400 0.000 2.314 60 E HA 0.559 4.908 4.350 -0.002 0.000 0.272 60 E C -0.670 175.991 176.600 0.102 0.000 0.884 60 E CA -1.115 55.257 56.400 -0.047 0.000 0.753 60 E CB 1.690 31.361 29.700 -0.047 0.000 1.213 60 E HN 0.167 nan 8.360 nan 0.000 0.432 61 I N 3.142 123.793 120.570 0.135 0.000 2.312 61 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 61 I C -0.416 175.724 176.117 0.039 0.000 1.008 61 I CA -0.653 60.691 61.300 0.072 0.000 1.226 61 I CB 0.774 38.805 38.000 0.052 0.000 1.371 61 I HN 0.417 nan 8.210 nan 0.000 0.468 62 I N 5.733 126.313 120.570 0.017 0.000 2.354 62 I HA 0.312 4.481 4.170 -0.002 0.000 0.292 62 I C -0.121 175.997 176.117 0.002 0.000 0.989 62 I CA -0.291 61.017 61.300 0.014 0.000 1.188 62 I CB 1.694 39.685 38.000 -0.015 0.000 1.342 62 I HN 0.443 nan 8.210 nan 0.000 0.457 63 T N 5.903 120.456 114.554 -0.001 0.000 2.758 63 T HA 0.422 4.771 4.350 -0.002 0.000 0.285 63 T C -0.564 174.054 174.700 -0.137 0.000 0.981 63 T CA -0.423 61.626 62.100 -0.085 0.000 0.965 63 T CB 1.694 70.527 68.868 -0.059 0.000 0.927 63 T HN 0.315 nan 8.240 nan 0.000 0.448 64 V N 4.944 124.733 119.914 -0.208 0.000 2.604 64 V HA 0.762 4.881 4.120 -0.002 0.000 0.305 64 V C -1.634 174.264 176.094 -0.326 0.000 1.043 64 V CA -0.936 61.284 62.300 -0.134 0.000 0.888 64 V CB 1.183 33.015 31.823 0.015 0.000 0.995 64 V HN 0.810 nan 8.190 nan 0.000 0.429 65 F N 5.201 125.215 119.950 0.107 0.000 2.495 65 F HA 0.612 5.138 4.527 -0.001 0.000 0.327 65 F C 0.448 176.254 175.800 0.011 0.000 1.103 65 F CA -0.616 57.422 58.000 0.063 0.000 0.949 65 F CB 1.588 40.609 39.000 0.035 0.000 1.142 65 F HN 0.399 nan 8.300 nan 0.000 0.457 66 R N 1.376 121.962 120.500 0.143 0.000 2.491 66 R HA 0.398 4.737 4.340 -0.002 0.000 0.283 66 R C 0.595 176.833 176.300 -0.105 0.000 1.072 66 R CA -0.038 55.986 56.100 -0.127 0.000 1.048 66 R CB 0.566 30.806 30.300 -0.100 0.000 0.983 66 R HN 0.922 nan 8.270 nan 0.000 0.450 67 G N 1.339 109.970 108.800 -0.281 0.000 2.489 67 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.271 67 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.271 67 G C -0.658 174.398 174.900 0.261 0.000 1.427 67 G CA -0.475 44.688 45.100 0.103 0.000 1.057 67 G HN 0.566 nan 8.290 nan 0.000 0.532 68 T N 0.001 114.793 114.554 0.396 0.000 2.817 68 T HA 0.425 4.774 4.350 -0.002 0.000 0.295 68 T C 0.977 175.912 174.700 0.392 0.000 0.958 68 T CA 0.843 63.140 62.100 0.328 0.000 1.157 68 T CB 0.971 70.005 68.868 0.277 0.000 0.898 68 T HN 0.732 nan 8.240 nan 0.000 0.536 69 G N 1.901 110.878 108.800 0.295 0.000 4.110 69 G HA2 0.461 4.420 3.960 -0.002 0.000 0.292 69 G HA3 0.461 4.420 3.960 -0.002 0.000 0.292 69 G C -0.051 174.961 174.900 0.186 0.000 1.020 69 G CA -0.171 45.092 45.100 0.271 0.000 0.808 69 G HN 0.864 nan 8.290 nan 0.000 0.474 70 S N -1.499 114.299 115.700 0.163 0.000 2.578 70 S HA 0.329 4.798 4.470 -0.002 0.000 0.272 70 S C -0.433 174.235 174.600 0.113 0.000 1.145 70 S CA -0.529 57.748 58.200 0.127 0.000 0.835 70 S CB 1.515 64.787 63.200 0.121 0.000 1.104 70 S HN -0.175 nan 8.310 nan 0.000 0.458 71 D N 1.700 122.154 120.400 0.090 0.000 2.178 71 D HA -0.003 4.636 4.640 -0.002 0.000 0.201 71 D C 1.761 178.105 176.300 0.074 0.000 0.980 71 D CA 1.882 55.928 54.000 0.076 0.000 0.842 71 D CB -0.576 40.259 40.800 0.059 0.000 0.948 71 D HN 0.687 nan 8.370 nan 0.000 0.472 72 T N 0.542 115.140 114.554 0.073 0.000 2.684 72 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 72 T C 1.681 176.431 174.700 0.083 0.000 1.036 72 T CA 1.280 63.420 62.100 0.066 0.000 1.148 72 T CB -0.411 68.492 68.868 0.059 0.000 0.863 72 T HN 0.300 nan 8.240 nan 0.000 0.436 73 N N 0.576 119.341 118.700 0.107 0.000 2.166 73 N HA -0.058 4.681 4.740 -0.002 0.000 0.186 73 N C 1.764 177.363 175.510 0.148 0.000 1.019 73 N CA 0.628 53.760 53.050 0.137 0.000 0.856 73 N CB -0.224 38.361 38.487 0.163 0.000 0.993 73 N HN 0.123 nan 8.380 nan 0.000 0.426 74 L N 1.903 123.203 121.223 0.129 0.000 2.079 74 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 74 L C 2.088 179.012 176.870 0.091 0.000 1.081 74 L CA 1.605 56.516 54.840 0.119 0.000 0.752 74 L CB -0.404 41.713 42.059 0.097 0.000 0.896 74 L HN 0.194 nan 8.230 nan 0.000 0.433 75 Q N -0.891 118.952 119.800 0.071 0.000 2.124 75 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 75 Q C 2.227 178.260 176.000 0.055 0.000 0.977 75 Q CA 1.696 57.526 55.803 0.045 0.000 0.850 75 Q CB -0.229 28.530 28.738 0.035 0.000 0.901 75 Q HN 0.552 nan 8.270 nan 0.000 0.429 76 L N 0.525 121.801 121.223 0.089 0.000 2.027 76 L HA -0.168 4.171 4.340 -0.002 0.000 0.206 76 L C 2.018 178.950 176.870 0.103 0.000 1.074 76 L CA 0.840 55.741 54.840 0.102 0.000 0.745 76 L CB -0.492 41.661 42.059 0.157 0.000 0.898 76 L HN 0.131 nan 8.230 nan 0.000 0.433 77 D N 0.044 120.548 120.400 0.175 0.000 2.190 77 D HA -0.161 4.478 4.640 -0.002 0.000 0.200 77 D C 1.925 178.377 176.300 0.254 0.000 0.992 77 D CA 2.007 56.146 54.000 0.231 0.000 0.854 77 D CB 0.061 41.019 40.800 0.264 0.000 0.936 77 D HN 0.405 nan 8.370 nan 0.000 0.462 78 T N -2.342 112.286 114.554 0.123 0.000 3.105 78 T HA 0.047 4.396 4.350 -0.002 0.000 0.253 78 T C 0.500 175.088 174.700 -0.186 0.000 1.047 78 T CA -0.581 61.494 62.100 -0.042 0.000 0.944 78 T CB -0.021 68.785 68.868 -0.104 0.000 1.016 78 T HN -0.184 nan 8.240 nan 0.000 0.544 79 N N 1.249 119.916 118.700 -0.054 0.000 2.469 79 N HA 0.121 4.860 4.740 -0.002 0.000 0.239 79 N C -0.504 174.885 175.510 -0.201 0.000 1.053 79 N CA -0.866 52.112 53.050 -0.120 0.000 0.937 79 N CB 0.130 38.575 38.487 -0.069 0.000 1.163 79 N HN 0.151 nan 8.380 nan 0.000 0.509 80 Y N 1.025 121.112 120.300 -0.355 0.000 2.461 80 Y HA 0.180 4.729 4.550 -0.002 0.000 0.277 80 Y C 0.665 176.476 175.900 -0.149 0.000 1.182 80 Y CA -0.389 57.478 58.100 -0.388 0.000 1.276 80 Y CB -0.818 37.487 38.460 -0.257 0.000 1.087 80 Y HN 0.251 nan 8.280 nan 0.000 0.519 81 T N 2.938 117.486 114.554 -0.009 0.000 2.817 81 T HA 0.154 4.503 4.350 -0.002 0.000 0.295 81 T C 0.540 175.224 174.700 -0.026 0.000 0.958 81 T CA -0.063 62.035 62.100 -0.004 0.000 1.157 81 T CB 0.174 69.027 68.868 -0.025 0.000 0.898 81 T HN 0.050 nan 8.240 nan 0.000 0.536 82 L N 3.336 124.531 121.223 -0.047 0.000 2.426 82 L HA 0.373 4.712 4.340 -0.002 0.000 0.271 82 L C 0.955 177.738 176.870 -0.144 0.000 1.169 82 L CA 0.043 54.790 54.840 -0.156 0.000 0.836 82 L CB 0.827 42.719 42.059 -0.278 0.000 1.112 82 L HN 0.566 nan 8.230 nan 0.000 0.465 83 T N 3.691 118.131 114.554 -0.191 0.000 2.912 83 T HA 0.446 4.795 4.350 -0.002 0.000 0.299 83 T C -2.653 171.869 174.700 -0.296 0.000 1.052 83 T CA -1.609 60.361 62.100 -0.217 0.000 0.996 83 T CB 2.003 70.749 68.868 -0.204 0.000 1.070 83 T HN 0.175 nan 8.240 nan 0.000 0.465 84 P HA 0.116 nan 4.420 nan 0.000 0.264 84 P C -0.832 176.306 177.300 -0.271 0.000 1.183 84 P CA -0.182 62.804 63.100 -0.190 0.000 0.763 84 P CB 0.115 31.745 31.700 -0.116 0.000 0.807 85 F N 3.788 123.544 119.950 -0.324 0.000 2.626 85 F HA 0.108 4.634 4.527 -0.002 0.000 0.353 85 F C 0.752 176.533 175.800 -0.032 0.000 1.230 85 F CA -0.265 57.587 58.000 -0.247 0.000 1.298 85 F CB -0.772 38.115 39.000 -0.188 0.000 1.670 85 F HN 0.214 nan 8.300 nan 0.000 0.633 86 D N 0.524 120.916 120.400 -0.013 0.000 2.317 86 D HA -0.122 4.517 4.640 -0.002 0.000 0.211 86 D C 2.373 178.668 176.300 -0.009 0.000 0.966 86 D CA 1.346 55.351 54.000 0.008 0.000 0.876 86 D CB 0.092 40.928 40.800 0.060 0.000 0.927 86 D HN 0.508 nan 8.370 nan 0.000 0.519 87 T N -1.443 113.105 114.554 -0.009 0.000 2.962 87 T HA -0.100 4.249 4.350 -0.002 0.000 0.270 87 T C 0.983 175.568 174.700 -0.191 0.000 1.088 87 T CA 0.337 62.402 62.100 -0.059 0.000 1.127 87 T CB 0.119 69.054 68.868 0.112 0.000 0.883 87 T HN -0.021 nan 8.240 nan 0.000 0.493 88 L N 2.708 123.686 121.223 -0.408 0.000 2.594 88 L HA 0.446 4.785 4.340 -0.002 0.000 0.245 88 L C -2.095 174.667 176.870 -0.181 0.000 1.460 88 L CA -2.147 52.509 54.840 -0.307 0.000 0.865 88 L CB 1.693 43.477 42.059 -0.458 0.000 1.131 88 L HN -0.176 nan 8.230 nan 0.000 0.506 89 P HA -0.192 nan 4.420 nan 0.000 0.226 89 P C 0.893 178.178 177.300 -0.025 0.000 1.153 89 P CA 0.824 63.895 63.100 -0.048 0.000 0.777 89 P CB 0.131 31.815 31.700 -0.028 0.000 0.794 90 Q N -0.747 119.043 119.800 -0.016 0.000 2.437 90 Q HA -0.092 4.247 4.340 -0.002 0.000 0.210 90 Q C 0.666 176.683 176.000 0.028 0.000 0.972 90 Q CA 0.586 56.408 55.803 0.032 0.000 0.903 90 Q CB -1.336 27.449 28.738 0.078 0.000 0.967 90 Q HN 0.145 nan 8.270 nan 0.000 0.486 91 C N 3.296 122.522 119.300 -0.123 0.000 2.218 91 C HA 0.296 4.755 4.460 -0.002 0.000 0.353 91 C C 0.173 175.154 174.990 -0.015 0.000 1.070 91 C CA -0.869 58.009 59.018 -0.234 0.000 1.497 91 C CB -2.043 25.460 27.740 -0.394 0.000 1.951 91 C HN 0.402 nan 8.230 nan 0.000 0.493 92 N N 3.304 122.037 118.700 0.055 0.000 2.452 92 N HA 0.141 4.880 4.740 -0.002 0.000 0.266 92 N C 0.627 176.168 175.510 0.051 0.000 1.175 92 N CA 1.085 54.166 53.050 0.053 0.000 0.945 92 N CB 0.303 38.831 38.487 0.068 0.000 1.063 92 N HN 0.732 nan 8.380 nan 0.000 0.472 93 D N 1.270 121.687 120.400 0.028 0.000 3.079 93 D HA -0.212 4.428 4.640 -0.002 0.000 0.214 93 D C -0.973 175.337 176.300 0.017 0.000 1.145 93 D CA 0.517 54.525 54.000 0.014 0.000 0.958 93 D CB -1.527 39.282 40.800 0.015 0.000 1.117 93 D HN 0.486 nan 8.370 nan 0.000 0.416 94 C N 1.419 120.745 119.300 0.044 0.000 2.632 94 C HA 0.460 4.919 4.460 -0.002 0.000 0.415 94 C C 0.709 175.683 174.990 -0.028 0.000 1.332 94 C CA -0.273 58.787 59.018 0.070 0.000 1.874 94 C CB 0.156 28.005 27.740 0.181 0.000 2.596 94 C HN 0.133 nan 8.230 nan 0.000 0.590 95 E N 1.138 121.264 120.200 -0.124 0.000 2.288 95 E HA 0.679 5.028 4.350 -0.002 0.000 0.268 95 E C -0.954 175.401 176.600 -0.408 0.000 0.885 95 E CA -0.579 55.676 56.400 -0.240 0.000 0.767 95 E CB 2.172 31.738 29.700 -0.224 0.000 1.220 95 E HN 0.584 nan 8.360 nan 0.000 0.427 96 V N -1.310 118.337 119.914 -0.445 0.000 3.074 96 V HA 0.416 4.535 4.120 -0.002 0.000 0.314 96 V C -0.236 175.773 176.094 -0.142 0.000 1.117 96 V CA -1.096 60.923 62.300 -0.468 0.000 1.014 96 V CB 1.514 32.914 31.823 -0.705 0.000 1.057 96 V HN 0.852 nan 8.190 nan 0.000 0.438 97 H N 1.284 120.335 119.070 -0.033 0.000 3.167 97 H HA 0.244 4.800 4.556 -0.001 0.000 0.306 97 H C 1.343 176.684 175.328 0.022 0.000 0.965 97 H CA 1.148 57.257 56.048 0.101 0.000 1.408 97 H CB 1.290 31.120 29.762 0.113 0.000 1.406 97 H HN 1.035 nan 8.280 nan 0.000 0.576 98 G N 3.137 111.912 108.800 -0.042 0.000 2.421 98 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 98 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 98 G C 1.672 176.661 174.900 0.149 0.000 1.143 98 G CA 0.391 45.526 45.100 0.058 0.000 0.784 98 G HN 0.762 nan 8.290 nan 0.000 0.541 99 G N 0.102 108.965 108.800 0.104 0.000 2.404 99 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 99 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 99 G C 1.569 176.584 174.900 0.191 0.000 1.174 99 G CA 0.714 45.884 45.100 0.116 0.000 0.780 99 G HN 0.528 nan 8.290 nan 0.000 0.537 100 Y N -1.372 119.151 120.300 0.370 0.000 2.293 100 Y HA -0.076 4.474 4.550 -0.001 0.000 0.291 100 Y C 2.529 178.552 175.900 0.206 0.000 1.137 100 Y CA 0.719 58.892 58.100 0.122 0.000 1.202 100 Y CB -0.215 38.193 38.460 -0.088 0.000 0.990 100 Y HN 0.225 nan 8.280 nan 0.000 0.537 101 Y N 0.773 121.230 120.300 0.262 0.000 2.181 101 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 101 Y C 2.119 178.166 175.900 0.244 0.000 1.146 101 Y CA 1.101 59.369 58.100 0.281 0.000 1.164 101 Y CB -0.563 38.022 38.460 0.208 0.000 0.982 101 Y HN 0.034 nan 8.280 nan 0.000 0.515 102 I N -0.370 120.311 120.570 0.184 0.000 2.163 102 I HA -0.329 3.840 4.170 -0.002 0.000 0.243 102 I C 2.643 178.760 176.117 -0.000 0.000 1.085 102 I CA 1.582 62.909 61.300 0.045 0.000 1.347 102 I CB -0.996 37.054 38.000 0.082 0.000 1.044 102 I HN 0.370 nan 8.210 nan 0.000 0.408 103 G N 0.407 109.257 108.800 0.083 0.000 2.421 103 G HA2 -0.291 3.669 3.960 -0.002 0.000 0.216 103 G HA3 -0.291 3.669 3.960 -0.002 0.000 0.216 103 G C 1.522 176.441 174.900 0.032 0.000 1.171 103 G CA 0.579 45.714 45.100 0.059 0.000 0.775 103 G HN 0.623 nan 8.290 nan 0.000 0.543 104 W N 2.381 123.609 121.300 -0.120 0.000 2.333 104 W HA -0.190 4.469 4.660 -0.002 0.000 0.316 104 W C 2.384 178.800 176.519 -0.172 0.000 1.215 104 W CA 1.760 59.018 57.345 -0.145 0.000 1.278 104 W CB -0.185 29.229 29.460 -0.077 0.000 1.154 104 W HN 0.349 nan 8.180 nan 0.000 0.486 105 I N 1.303 121.522 120.570 -0.586 0.000 2.567 105 I HA -0.234 3.935 4.170 -0.002 0.000 0.257 105 I C 2.359 178.199 176.117 -0.463 0.000 1.184 105 I CA 2.038 62.907 61.300 -0.719 0.000 1.451 105 I CB -1.018 36.616 38.000 -0.610 0.000 1.089 105 I HN -0.001 nan 8.210 nan 0.000 0.441 106 S N 1.738 117.256 115.700 -0.302 0.000 2.453 106 S HA -0.039 4.430 4.470 -0.002 0.000 0.231 106 S C 1.692 176.169 174.600 -0.205 0.000 1.005 106 S CA 0.790 58.861 58.200 -0.214 0.000 0.949 106 S CB -0.441 62.669 63.200 -0.150 0.000 0.774 106 S HN 0.570 nan 8.310 nan 0.000 0.510 107 V N -1.757 118.024 119.914 -0.222 0.000 3.477 107 V HA 0.303 4.422 4.120 -0.002 0.000 0.297 107 V C 2.175 178.140 176.094 -0.216 0.000 1.433 107 V CA 0.405 62.624 62.300 -0.135 0.000 1.052 107 V CB -0.598 31.248 31.823 0.039 0.000 0.895 107 V HN 0.450 nan 8.190 nan 0.000 0.438 108 Q N 1.276 120.745 119.800 -0.551 0.000 2.045 108 Q HA -0.305 4.034 4.340 -0.002 0.000 0.206 108 Q C 1.791 177.609 176.000 -0.303 0.000 0.991 108 Q CA 2.814 58.146 55.803 -0.785 0.000 0.851 108 Q CB -0.162 27.835 28.738 -1.235 0.000 0.911 108 Q HN 0.670 nan 8.270 nan 0.000 0.418 109 D N -0.005 120.255 120.400 -0.233 0.000 2.117 109 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 109 D C 1.842 178.115 176.300 -0.045 0.000 0.987 109 D CA 1.280 55.213 54.000 -0.112 0.000 0.829 109 D CB -0.297 40.440 40.800 -0.104 0.000 0.961 109 D HN 0.436 nan 8.370 nan 0.000 0.460 110 Q N 0.563 120.337 119.800 -0.044 0.000 2.050 110 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 110 Q C 2.161 178.185 176.000 0.041 0.000 0.980 110 Q CA 1.155 56.957 55.803 -0.000 0.000 0.840 110 Q CB 0.077 28.813 28.738 -0.004 0.000 0.898 110 Q HN 0.068 nan 8.270 nan 0.000 0.424 111 V N 1.357 121.315 119.914 0.073 0.000 2.255 111 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 111 V C 2.069 178.258 176.094 0.158 0.000 1.051 111 V CA 2.351 64.746 62.300 0.158 0.000 1.018 111 V CB -0.609 31.412 31.823 0.330 0.000 0.641 111 V HN 0.432 nan 8.190 nan 0.000 0.445 112 E N -0.293 119.999 120.200 0.154 0.000 2.110 112 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 112 E C 2.418 179.100 176.600 0.136 0.000 0.988 112 E CA 1.437 57.944 56.400 0.179 0.000 0.804 112 E CB -0.256 29.540 29.700 0.160 0.000 0.745 112 E HN 0.528 nan 8.360 nan 0.000 0.458 113 S N 0.542 116.294 115.700 0.086 0.000 2.368 113 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 113 S C 1.985 176.627 174.600 0.070 0.000 1.030 113 S CA 0.813 59.054 58.200 0.069 0.000 0.999 113 S CB -0.111 63.113 63.200 0.040 0.000 0.844 113 S HN 0.152 nan 8.310 nan 0.000 0.459 114 L N 0.784 122.047 121.223 0.066 0.000 2.056 114 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 114 L C 2.510 179.415 176.870 0.058 0.000 1.078 114 L CA 0.925 55.799 54.840 0.057 0.000 0.749 114 L CB -0.558 41.531 42.059 0.049 0.000 0.901 114 L HN 0.216 nan 8.230 nan 0.000 0.433 115 V N 0.116 120.070 119.914 0.066 0.000 2.358 115 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 115 V C 2.560 178.672 176.094 0.031 0.000 1.047 115 V CA 1.866 64.177 62.300 0.020 0.000 1.035 115 V CB -0.532 31.293 31.823 0.004 0.000 0.658 115 V HN 0.444 nan 8.190 nan 0.000 0.452 116 K N -0.143 120.332 120.400 0.125 0.000 2.057 116 K HA -0.270 4.049 4.320 -0.002 0.000 0.207 116 K C 2.307 178.971 176.600 0.106 0.000 1.049 116 K CA 1.968 58.364 56.287 0.180 0.000 0.931 116 K CB -0.172 32.437 32.500 0.182 0.000 0.714 116 K HN 0.516 nan 8.250 nan 0.000 0.440 117 Q N 0.277 120.122 119.800 0.075 0.000 2.050 117 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 117 Q C 2.182 178.213 176.000 0.050 0.000 0.980 117 Q CA 1.875 57.709 55.803 0.053 0.000 0.840 117 Q CB 0.013 28.779 28.738 0.047 0.000 0.898 117 Q HN 0.322 nan 8.270 nan 0.000 0.424 118 Q N -0.206 119.630 119.800 0.060 0.000 2.079 118 Q HA -0.060 4.279 4.340 -0.002 0.000 0.200 118 Q C 1.775 177.828 176.000 0.088 0.000 0.974 118 Q CA 1.659 57.518 55.803 0.094 0.000 0.840 118 Q CB -0.281 28.498 28.738 0.070 0.000 0.898 118 Q HN 0.467 nan 8.270 nan 0.000 0.430 119 A N -0.202 122.638 122.820 0.034 0.000 1.972 119 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 119 A C 2.195 179.806 177.584 0.046 0.000 1.169 119 A CA 1.832 53.886 52.037 0.028 0.000 0.635 119 A CB -0.887 18.094 19.000 -0.031 0.000 0.810 119 A HN 0.553 nan 8.150 nan 0.000 0.446 120 S N -0.477 115.248 115.700 0.041 0.000 2.383 120 S HA -0.214 4.255 4.470 -0.002 0.000 0.227 120 S C 1.871 176.422 174.600 -0.082 0.000 1.026 120 S CA 1.348 59.553 58.200 0.007 0.000 0.981 120 S CB -0.473 62.738 63.200 0.018 0.000 0.818 120 S HN 0.688 nan 8.310 nan 0.000 0.472 121 Q N -0.396 119.319 119.800 -0.142 0.000 2.245 121 Q HA 0.099 4.438 4.340 -0.002 0.000 0.201 121 Q C -0.257 175.283 176.000 -0.767 0.000 0.955 121 Q CA 0.805 56.361 55.803 -0.411 0.000 0.870 121 Q CB 0.016 28.504 28.738 -0.416 0.000 0.945 121 Q HN 0.782 nan 8.270 nan 0.000 0.461 122 Y N -0.450 119.717 120.300 -0.223 0.000 2.511 122 Y HA 0.233 4.782 4.550 -0.002 0.000 0.356 122 Y C -1.866 173.924 175.900 -0.183 0.000 1.002 122 Y CA -2.025 55.836 58.100 -0.399 0.000 1.127 122 Y CB 1.050 38.922 38.460 -0.979 0.000 1.137 122 Y HN 0.058 nan 8.280 nan 0.000 0.652 123 P HA -0.093 nan 4.420 nan 0.000 0.223 123 P C 0.396 177.778 177.300 0.138 0.000 1.151 123 P CA 1.393 64.540 63.100 0.077 0.000 0.787 123 P CB 0.584 32.313 31.700 0.049 0.000 0.788 124 D N -2.094 118.421 120.400 0.192 0.000 2.349 124 D HA 0.027 4.666 4.640 -0.002 0.000 0.214 124 D C 0.347 176.835 176.300 0.312 0.000 1.063 124 D CA 0.085 54.216 54.000 0.219 0.000 0.847 124 D CB -0.268 40.641 40.800 0.183 0.000 0.933 124 D HN 0.130 nan 8.370 nan 0.000 0.513 125 Y N 1.554 121.907 120.300 0.089 0.000 2.411 125 Y HA 0.335 4.884 4.550 -0.002 0.000 0.333 125 Y C 1.065 176.990 175.900 0.043 0.000 1.186 125 Y CA -1.566 56.569 58.100 0.057 0.000 1.381 125 Y CB 0.288 38.775 38.460 0.045 0.000 1.273 125 Y HN -0.172 nan 8.280 nan 0.000 0.546 126 A N 3.944 126.851 122.820 0.145 0.000 2.406 126 A HA 0.462 4.781 4.320 -0.002 0.000 0.243 126 A C -0.554 177.094 177.584 0.106 0.000 1.082 126 A CA -0.492 51.609 52.037 0.108 0.000 0.786 126 A CB -0.023 19.026 19.000 0.081 0.000 1.029 126 A HN 0.753 nan 8.150 nan 0.000 0.495 127 L N 1.942 123.215 121.223 0.084 0.000 2.276 127 L HA 0.368 4.707 4.340 -0.002 0.000 0.286 127 L C -0.211 176.727 176.870 0.114 0.000 1.024 127 L CA -0.218 54.656 54.840 0.057 0.000 0.826 127 L CB 1.403 43.447 42.059 -0.026 0.000 1.211 127 L HN 0.688 nan 8.230 nan 0.000 0.422 128 T N 2.597 117.223 114.554 0.119 0.000 2.823 128 T HA 0.622 4.971 4.350 -0.002 0.000 0.279 128 T C -0.182 174.609 174.700 0.152 0.000 0.998 128 T CA -0.425 61.781 62.100 0.175 0.000 0.994 128 T CB 2.293 71.268 68.868 0.178 0.000 0.960 128 T HN 0.189 nan 8.240 nan 0.000 0.448 129 V N 2.139 122.162 119.914 0.181 0.000 2.656 129 V HA 0.845 4.964 4.120 -0.002 0.000 0.307 129 V C 0.064 176.273 176.094 0.191 0.000 1.051 129 V CA -0.685 61.712 62.300 0.163 0.000 0.893 129 V CB 1.964 33.886 31.823 0.165 0.000 0.999 129 V HN 0.956 nan 8.190 nan 0.000 0.426 130 T N 1.792 116.461 114.554 0.192 0.000 2.853 130 T HA 0.877 5.226 4.350 -0.002 0.000 0.311 130 T C -0.487 174.358 174.700 0.242 0.000 1.307 130 T CA 0.250 62.488 62.100 0.230 0.000 1.019 130 T CB 1.971 70.985 68.868 0.245 0.000 1.264 130 T HN 1.490 nan 8.240 nan 0.000 0.497 131 G N 1.383 110.350 108.800 0.277 0.000 2.368 131 G HA2 0.418 4.378 3.960 -0.002 0.000 0.293 131 G HA3 0.418 4.378 3.960 -0.002 0.000 0.293 131 G C -2.101 172.986 174.900 0.312 0.000 1.467 131 G CA -0.666 44.589 45.100 0.258 0.000 0.804 131 G HN 0.916 nan 8.290 nan 0.000 0.535 132 H N 0.442 119.598 119.070 0.144 0.000 2.495 132 H HA 0.684 5.239 4.556 -0.001 0.000 0.348 132 H C 0.716 176.126 175.328 0.136 0.000 1.113 132 H CA 0.699 56.824 56.048 0.128 0.000 1.195 132 H CB 1.864 31.699 29.762 0.121 0.000 1.521 132 H HN 1.143 nan 8.280 nan 0.000 0.509 133 S N 2.684 118.162 115.700 -0.370 0.000 4.064 133 S HA -0.316 4.153 4.470 -0.002 0.000 0.625 133 S C 1.660 176.188 174.600 -0.121 0.000 2.010 133 S CA 1.226 59.332 58.200 -0.158 0.000 4.186 133 S CB -1.415 61.757 63.200 -0.047 0.000 0.211 133 S HN 0.760 nan 8.310 nan 0.000 0.605 134 L N 1.779 122.966 121.223 -0.059 0.000 2.081 134 L HA 0.013 4.352 4.340 -0.002 0.000 0.212 134 L C 2.286 178.981 176.870 -0.292 0.000 1.080 134 L CA 2.576 57.261 54.840 -0.258 0.000 0.754 134 L CB -1.037 41.052 42.059 0.050 0.000 0.893 134 L HN 0.719 nan 8.230 nan 0.000 0.433 135 G N -1.225 107.531 108.800 -0.073 0.000 2.443 135 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 135 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 135 G C 1.591 176.490 174.900 -0.001 0.000 1.131 135 G CA 0.607 45.718 45.100 0.019 0.000 0.775 135 G HN 0.604 nan 8.290 nan 0.000 0.547 136 A N 0.821 123.609 122.820 -0.054 0.000 1.873 136 A HA 0.047 4.366 4.320 -0.002 0.000 0.215 136 A C 2.677 180.166 177.584 -0.159 0.000 1.186 136 A CA 2.163 54.169 52.037 -0.052 0.000 0.616 136 A CB -0.547 18.427 19.000 -0.043 0.000 0.823 136 A HN 0.283 nan 8.150 nan 0.000 0.442 137 S N -0.543 114.948 115.700 -0.349 0.000 2.406 137 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 137 S C 2.022 176.390 174.600 -0.386 0.000 1.020 137 S CA 1.314 59.261 58.200 -0.421 0.000 0.965 137 S CB -0.277 62.397 63.200 -0.878 0.000 0.798 137 S HN 0.449 nan 8.310 nan 0.000 0.488 138 M N 1.404 120.734 119.600 -0.450 0.000 2.108 138 M HA -0.052 4.427 4.480 -0.002 0.000 0.261 138 M C 2.483 178.492 176.300 -0.486 0.000 1.066 138 M CA 1.420 56.390 55.300 -0.550 0.000 1.107 138 M CB -1.583 30.498 32.600 -0.866 0.000 1.356 138 M HN 0.378 nan 8.290 nan 0.000 0.406 139 A N 0.137 122.855 122.820 -0.170 0.000 1.933 139 A HA -0.001 4.318 4.320 -0.002 0.000 0.218 139 A C 2.435 179.963 177.584 -0.094 0.000 1.175 139 A CA 2.073 54.156 52.037 0.076 0.000 0.628 139 A CB -0.836 18.253 19.000 0.149 0.000 0.814 139 A HN 0.485 nan 8.150 nan 0.000 0.444 140 A N -0.608 122.106 122.820 -0.176 0.000 1.873 140 A HA 0.023 4.342 4.320 -0.002 0.000 0.215 140 A C 2.017 179.512 177.584 -0.148 0.000 1.186 140 A CA 1.661 53.565 52.037 -0.221 0.000 0.616 140 A CB -0.564 18.365 19.000 -0.118 0.000 0.823 140 A HN 0.389 nan 8.150 nan 0.000 0.442 141 L N -0.283 120.808 121.223 -0.219 0.000 2.046 141 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 141 L C 2.729 179.285 176.870 -0.525 0.000 1.077 141 L CA 2.315 56.923 54.840 -0.386 0.000 0.747 141 L CB -1.128 40.595 42.059 -0.561 0.000 0.896 141 L HN 0.353 nan 8.230 nan 0.000 0.432 142 T N -0.637 113.613 114.554 -0.506 0.000 2.708 142 T HA -0.171 4.178 4.350 -0.002 0.000 0.266 142 T C 1.981 176.668 174.700 -0.021 0.000 1.037 142 T CA 1.318 63.211 62.100 -0.345 0.000 1.146 142 T CB -0.366 68.600 68.868 0.162 0.000 0.865 142 T HN 0.410 nan 8.240 nan 0.000 0.435 143 A N 1.468 124.305 122.820 0.030 0.000 1.902 143 A HA 0.137 4.456 4.320 -0.002 0.000 0.217 143 A C 2.646 180.417 177.584 0.312 0.000 1.181 143 A CA 1.872 54.006 52.037 0.161 0.000 0.623 143 A CB -1.136 17.848 19.000 -0.028 0.000 0.818 143 A HN 0.502 nan 8.150 nan 0.000 0.443 144 A N -0.786 122.169 122.820 0.225 0.000 1.883 144 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 144 A C 2.180 179.996 177.584 0.386 0.000 1.186 144 A CA 2.257 54.532 52.037 0.396 0.000 0.624 144 A CB -0.617 18.642 19.000 0.431 0.000 0.822 144 A HN 0.572 nan 8.150 nan 0.000 0.444 145 Q N -0.163 119.798 119.800 0.268 0.000 2.050 145 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 145 Q C 1.893 178.056 176.000 0.271 0.000 0.980 145 Q CA 1.774 57.721 55.803 0.240 0.000 0.840 145 Q CB -0.453 28.423 28.738 0.229 0.000 0.898 145 Q HN 0.653 nan 8.270 nan 0.000 0.424 146 L N 0.337 121.739 121.223 0.298 0.000 2.131 146 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 146 L C 2.465 179.532 176.870 0.328 0.000 1.092 146 L CA 1.292 56.359 54.840 0.379 0.000 0.759 146 L CB -0.742 41.535 42.059 0.364 0.000 0.903 146 L HN 0.358 nan 8.230 nan 0.000 0.435 147 S N 0.074 115.921 115.700 0.245 0.000 2.442 147 S HA -0.130 4.339 4.470 -0.002 0.000 0.236 147 S C 1.985 176.626 174.600 0.069 0.000 1.007 147 S CA 0.817 59.066 58.200 0.081 0.000 0.965 147 S CB -0.289 62.850 63.200 -0.101 0.000 0.773 147 S HN 0.363 nan 8.310 nan 0.000 0.504 148 A N 0.787 123.689 122.820 0.136 0.000 2.123 148 A HA 0.188 4.507 4.320 -0.002 0.000 0.214 148 A C 2.156 179.740 177.584 0.001 0.000 1.152 148 A CA 1.263 53.357 52.037 0.096 0.000 0.728 148 A CB -0.607 18.480 19.000 0.146 0.000 0.814 148 A HN 0.557 nan 8.150 nan 0.000 0.464 149 T N -2.000 112.520 114.554 -0.058 0.000 3.038 149 T HA 0.256 4.605 4.350 -0.002 0.000 0.244 149 T C -0.246 174.204 174.700 -0.417 0.000 1.016 149 T CA 0.475 62.387 62.100 -0.313 0.000 1.098 149 T CB -0.050 68.489 68.868 -0.548 0.000 0.954 149 T HN 0.371 nan 8.240 nan 0.000 0.469 150 Y N 1.974 122.299 120.300 0.042 0.000 2.393 150 Y HA 0.362 4.911 4.550 -0.002 0.000 0.341 150 Y C 0.616 176.515 175.900 -0.002 0.000 0.988 150 Y CA -1.522 56.599 58.100 0.035 0.000 1.078 150 Y CB 1.227 39.724 38.460 0.062 0.000 1.203 150 Y HN 0.061 nan 8.280 nan 0.000 0.453 151 D N -0.936 119.547 120.400 0.138 0.000 2.350 151 D HA -0.073 4.566 4.640 -0.002 0.000 0.213 151 D C -0.061 176.256 176.300 0.029 0.000 1.031 151 D CA 0.329 54.353 54.000 0.040 0.000 0.861 151 D CB -0.136 40.676 40.800 0.021 0.000 0.926 151 D HN 0.514 nan 8.370 nan 0.000 0.520 152 N N 0.778 119.528 118.700 0.085 0.000 2.660 152 N HA 0.126 4.865 4.740 -0.002 0.000 0.316 152 N C -0.938 174.628 175.510 0.094 0.000 1.774 152 N CA -0.543 52.552 53.050 0.076 0.000 0.946 152 N CB 0.429 38.972 38.487 0.094 0.000 1.322 152 N HN -0.086 nan 8.380 nan 0.000 0.492 153 V N 0.786 120.746 119.914 0.077 0.000 2.481 153 V HA 0.472 4.591 4.120 -0.002 0.000 0.286 153 V C 0.318 176.583 176.094 0.284 0.000 1.042 153 V CA -0.585 61.815 62.300 0.168 0.000 0.928 153 V CB 0.949 32.892 31.823 0.200 0.000 0.986 153 V HN 0.301 nan 8.190 nan 0.000 0.462 154 R N 3.357 124.035 120.500 0.297 0.000 2.750 154 R HA 0.772 5.111 4.340 -0.002 0.000 0.281 154 R C -1.551 174.840 176.300 0.151 0.000 0.972 154 R CA -0.814 55.445 56.100 0.265 0.000 0.912 154 R CB 2.152 32.595 30.300 0.239 0.000 1.187 154 R HN 0.536 nan 8.270 nan 0.000 0.464 155 L N 2.496 123.673 121.223 -0.076 0.000 2.406 155 L HA 0.476 4.815 4.340 -0.002 0.000 0.272 155 L C -1.871 174.901 176.870 -0.162 0.000 0.980 155 L CA -0.510 54.208 54.840 -0.204 0.000 0.831 155 L CB 1.305 42.933 42.059 -0.719 0.000 1.253 155 L HN 0.546 nan 8.230 nan 0.000 0.406 156 Y N 2.999 123.336 120.300 0.061 0.000 2.338 156 Y HA 0.633 5.182 4.550 -0.002 0.000 0.328 156 Y C 0.442 176.231 175.900 -0.186 0.000 0.965 156 Y CA -0.602 57.497 58.100 -0.002 0.000 1.208 156 Y CB 1.937 40.407 38.460 0.018 0.000 1.132 156 Y HN 0.668 nan 8.280 nan 0.000 0.469 157 T N -0.278 114.154 114.554 -0.203 0.000 2.918 157 T HA 0.789 5.138 4.350 -0.002 0.000 0.286 157 T C -1.023 173.242 174.700 -0.724 0.000 1.026 157 T CA -0.757 61.183 62.100 -0.266 0.000 1.031 157 T CB 1.161 70.010 68.868 -0.032 0.000 1.046 157 T HN 0.230 nan 8.240 nan 0.000 0.479 158 F N 0.404 120.346 119.950 -0.013 0.000 2.507 158 F HA 0.624 5.150 4.527 -0.002 0.000 0.328 158 F C 1.156 176.761 175.800 -0.325 0.000 1.136 158 F CA -0.537 57.307 58.000 -0.260 0.000 0.930 158 F CB 1.785 40.531 39.000 -0.423 0.000 1.166 158 F HN 1.093 nan 8.300 nan 0.000 0.436 159 G N 1.757 110.516 108.800 -0.067 0.000 2.323 159 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.292 159 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.292 159 G C -0.031 174.952 174.900 0.139 0.000 1.040 159 G CA 0.055 45.279 45.100 0.207 0.000 0.942 159 G HN 0.728 nan 8.290 nan 0.000 0.506 160 E N 0.621 120.869 120.200 0.080 0.000 2.290 160 E HA 0.316 4.665 4.350 -0.002 0.000 0.277 160 E C -1.725 174.969 176.600 0.156 0.000 1.035 160 E CA -1.931 54.509 56.400 0.066 0.000 0.873 160 E CB 0.937 30.679 29.700 0.068 0.000 1.029 160 E HN 0.220 nan 8.360 nan 0.000 0.419 161 P HA -0.039 nan 4.420 nan 0.000 0.271 161 P C -0.840 176.556 177.300 0.161 0.000 1.238 161 P CA 0.181 63.344 63.100 0.106 0.000 0.794 161 P CB 0.420 32.169 31.700 0.082 0.000 0.959 162 R N 0.778 121.233 120.500 -0.075 0.000 2.404 162 R HA 0.105 4.444 4.340 -0.002 0.000 0.315 162 R C 0.870 177.257 176.300 0.145 0.000 1.032 162 R CA 0.269 56.259 56.100 -0.183 0.000 0.992 162 R CB -0.306 29.794 30.300 -0.333 0.000 0.959 162 R HN 0.457 nan 8.270 nan 0.000 0.428 163 S N 1.095 116.935 115.700 0.233 0.000 2.501 163 S HA 0.118 4.587 4.470 -0.002 0.000 0.220 163 S C 0.810 175.525 174.600 0.191 0.000 0.997 163 S CA 0.543 58.893 58.200 0.250 0.000 0.919 163 S CB 0.693 64.018 63.200 0.209 0.000 0.778 163 S HN 0.875 nan 8.310 nan 0.000 0.523 164 G N 1.541 110.478 108.800 0.228 0.000 2.490 164 G HA2 0.370 4.329 3.960 -0.002 0.000 0.308 164 G HA3 0.370 4.329 3.960 -0.002 0.000 0.308 164 G C -1.480 173.367 174.900 -0.089 0.000 1.286 164 G CA -0.808 44.251 45.100 -0.068 0.000 0.825 164 G HN 0.247 nan 8.290 nan 0.000 0.479 165 N N -0.857 117.747 118.700 -0.160 0.000 2.418 165 N HA 0.271 5.010 4.740 -0.002 0.000 0.283 165 N C 1.091 176.615 175.510 0.022 0.000 1.267 165 N CA -0.300 52.667 53.050 -0.139 0.000 0.975 165 N CB 0.747 39.123 38.487 -0.185 0.000 1.167 165 N HN 0.483 nan 8.380 nan 0.000 0.581 166 Q N -0.415 119.386 119.800 0.001 0.000 2.119 166 Q HA 0.073 4.412 4.340 -0.002 0.000 0.201 166 Q C 1.788 177.823 176.000 0.059 0.000 0.972 166 Q CA 2.112 57.933 55.803 0.030 0.000 0.847 166 Q CB -0.826 27.918 28.738 0.009 0.000 0.903 166 Q HN 0.729 nan 8.270 nan 0.000 0.433 167 A N -0.201 122.656 122.820 0.063 0.000 1.883 167 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 167 A C 1.996 179.680 177.584 0.167 0.000 1.186 167 A CA 1.601 53.696 52.037 0.097 0.000 0.624 167 A CB -1.072 17.974 19.000 0.076 0.000 0.822 167 A HN 0.568 nan 8.150 nan 0.000 0.444 168 F N 0.873 120.827 119.950 0.007 0.000 2.113 168 F HA -0.002 4.524 4.527 -0.002 0.000 0.297 168 F C 2.542 178.398 175.800 0.093 0.000 1.103 168 F CA 1.008 59.018 58.000 0.016 0.000 1.248 168 F CB -0.623 38.316 39.000 -0.100 0.000 0.999 168 F HN 0.247 nan 8.300 nan 0.000 0.475 169 A N -0.608 122.227 122.820 0.026 0.000 1.908 169 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 169 A C 2.391 179.962 177.584 -0.021 0.000 1.181 169 A CA 2.193 54.209 52.037 -0.034 0.000 0.627 169 A CB -1.283 17.744 19.000 0.045 0.000 0.818 169 A HN 0.438 nan 8.150 nan 0.000 0.445 170 S N -2.073 113.644 115.700 0.029 0.000 2.368 170 S HA -0.115 4.354 4.470 -0.002 0.000 0.224 170 S C 1.794 176.423 174.600 0.048 0.000 1.029 170 S CA 1.233 59.454 58.200 0.035 0.000 0.988 170 S CB -0.532 62.697 63.200 0.047 0.000 0.838 170 S HN 0.684 nan 8.310 nan 0.000 0.462 171 Y N 2.110 122.386 120.300 -0.040 0.000 2.128 171 Y HA -0.199 4.350 4.550 -0.002 0.000 0.284 171 Y C 2.262 178.144 175.900 -0.031 0.000 1.154 171 Y CA 1.612 59.697 58.100 -0.024 0.000 1.149 171 Y CB -0.235 38.228 38.460 0.005 0.000 0.976 171 Y HN 0.130 nan 8.280 nan 0.000 0.505 172 M N 0.214 119.841 119.600 0.045 0.000 2.117 172 M HA -0.226 4.253 4.480 -0.002 0.000 0.262 172 M C 1.756 178.155 176.300 0.166 0.000 1.065 172 M CA 1.410 56.761 55.300 0.086 0.000 1.114 172 M CB -1.360 31.163 32.600 -0.128 0.000 1.361 172 M HN 0.349 nan 8.290 nan 0.000 0.408 173 N N 0.890 119.626 118.700 0.060 0.000 2.104 173 N HA -0.185 4.555 4.740 -0.002 0.000 0.190 173 N C 1.406 176.921 175.510 0.008 0.000 1.024 173 N CA 1.675 54.748 53.050 0.039 0.000 0.853 173 N CB -0.573 37.907 38.487 -0.011 0.000 1.008 173 N HN 0.451 nan 8.380 nan 0.000 0.424 174 D N 0.130 120.495 120.400 -0.058 0.000 2.097 174 D HA 0.004 4.643 4.640 -0.002 0.000 0.197 174 D C 1.774 177.977 176.300 -0.162 0.000 0.984 174 D CA 1.393 55.323 54.000 -0.116 0.000 0.826 174 D CB -0.121 40.580 40.800 -0.166 0.000 0.973 174 D HN 0.221 nan 8.370 nan 0.000 0.460 175 A N -0.737 121.939 122.820 -0.239 0.000 1.972 175 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 175 A C 1.488 178.814 177.584 -0.430 0.000 1.169 175 A CA 0.903 52.715 52.037 -0.375 0.000 0.635 175 A CB -0.694 18.026 19.000 -0.467 0.000 0.810 175 A HN 0.372 nan 8.150 nan 0.000 0.446 176 F N -0.354 119.537 119.950 -0.098 0.000 2.647 176 F HA 0.239 4.765 4.527 -0.002 0.000 0.300 176 F C 0.480 176.234 175.800 -0.076 0.000 1.106 176 F CA 0.060 58.020 58.000 -0.067 0.000 1.313 176 F CB -0.185 38.798 39.000 -0.029 0.000 1.007 176 F HN 0.272 nan 8.300 nan 0.000 0.536 177 Q N -0.662 119.147 119.800 0.015 0.000 2.451 177 Q HA -0.190 4.150 4.340 -0.002 0.000 0.305 177 Q C 1.034 177.027 176.000 -0.013 0.000 1.345 177 Q CA 0.256 56.051 55.803 -0.013 0.000 0.854 177 Q CB -1.931 26.794 28.738 -0.022 0.000 1.162 177 Q HN 0.334 nan 8.270 nan 0.000 0.440 178 V N -0.223 119.686 119.914 -0.008 0.000 2.970 178 V HA -0.195 3.924 4.120 -0.002 0.000 0.260 178 V C 2.176 178.235 176.094 -0.059 0.000 1.100 178 V CA 1.901 64.170 62.300 -0.052 0.000 1.122 178 V CB -0.040 31.746 31.823 -0.062 0.000 0.721 178 V HN 0.730 nan 8.190 nan 0.000 0.483 179 S N -0.932 114.744 115.700 -0.040 0.000 2.469 179 S HA -0.055 4.414 4.470 -0.002 0.000 0.238 179 S C 1.026 175.607 174.600 -0.031 0.000 0.998 179 S CA 0.970 59.148 58.200 -0.037 0.000 0.957 179 S CB -0.090 63.093 63.200 -0.028 0.000 0.764 179 S HN 0.492 nan 8.310 nan 0.000 0.514 180 S N 0.615 116.299 115.700 -0.026 0.000 2.541 180 S HA 0.587 5.056 4.470 -0.002 0.000 0.280 180 S C -2.665 171.932 174.600 -0.006 0.000 1.112 180 S CA -1.555 56.638 58.200 -0.013 0.000 0.925 180 S CB 1.746 64.948 63.200 0.002 0.000 1.067 180 S HN -0.069 nan 8.310 nan 0.000 0.479 181 P HA -0.006 nan 4.420 nan 0.000 0.222 181 P C 0.637 178.001 177.300 0.108 0.000 1.147 181 P CA 0.876 64.017 63.100 0.068 0.000 0.790 181 P CB 0.182 31.935 31.700 0.087 0.000 0.780 182 E N -1.163 119.081 120.200 0.074 0.000 2.204 182 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 182 E C 1.721 178.364 176.600 0.072 0.000 0.989 182 E CA 1.610 58.058 56.400 0.080 0.000 0.824 182 E CB -1.080 28.653 29.700 0.055 0.000 0.756 182 E HN 0.389 nan 8.360 nan 0.000 0.477 183 T N -3.976 110.604 114.554 0.043 0.000 2.985 183 T HA 0.110 4.459 4.350 -0.002 0.000 0.254 183 T C 1.123 175.826 174.700 0.006 0.000 1.021 183 T CA -0.027 62.091 62.100 0.030 0.000 0.957 183 T CB -0.026 68.849 68.868 0.011 0.000 1.047 183 T HN -0.037 nan 8.240 nan 0.000 0.511 184 T N 2.309 116.840 114.554 -0.040 0.000 2.946 184 T HA 0.064 4.413 4.350 -0.002 0.000 0.311 184 T C 0.628 175.165 174.700 -0.271 0.000 1.063 184 T CA 0.035 62.039 62.100 -0.159 0.000 1.139 184 T CB 0.468 69.177 68.868 -0.266 0.000 0.994 184 T HN 0.167 nan 8.240 nan 0.000 0.547 185 Q N 2.811 122.516 119.800 -0.157 0.000 2.194 185 Q HA 0.128 4.467 4.340 -0.002 0.000 0.214 185 Q C -0.984 174.937 176.000 -0.133 0.000 0.838 185 Q CA -0.019 55.760 55.803 -0.040 0.000 0.972 185 Q CB 0.575 29.441 28.738 0.213 0.000 1.131 185 Q HN 0.733 nan 8.270 nan 0.000 0.498 186 Y N 0.607 120.559 120.300 -0.579 0.000 2.376 186 Y HA 0.396 4.945 4.550 -0.002 0.000 0.326 186 Y C -1.554 173.960 175.900 -0.644 0.000 0.970 186 Y CA -2.439 55.319 58.100 -0.570 0.000 1.248 186 Y CB 0.056 38.222 38.460 -0.491 0.000 1.117 186 Y HN -0.172 nan 8.280 nan 0.000 0.476 187 F N 5.811 125.796 119.950 0.058 0.000 2.308 187 F HA 0.471 4.997 4.527 -0.001 0.000 0.370 187 F C 0.563 176.399 175.800 0.060 0.000 1.100 187 F CA -0.618 57.401 58.000 0.032 0.000 1.108 187 F CB 0.977 39.821 39.000 -0.260 0.000 1.293 187 F HN 0.338 nan 8.300 nan 0.000 0.478 188 R N 3.657 124.229 120.500 0.121 0.000 2.287 188 R HA 0.524 4.863 4.340 -0.002 0.000 0.327 188 R C -1.343 175.023 176.300 0.109 0.000 1.109 188 R CA -0.319 55.777 56.100 -0.008 0.000 1.013 188 R CB 0.455 30.574 30.300 -0.302 0.000 1.126 188 R HN 0.486 nan 8.270 nan 0.000 0.503 189 V N 4.151 124.108 119.914 0.072 0.000 2.465 189 V HA 0.314 4.433 4.120 -0.002 0.000 0.279 189 V C 0.534 176.862 176.094 0.391 0.000 1.045 189 V CA -0.415 62.048 62.300 0.273 0.000 0.938 189 V CB 1.319 33.292 31.823 0.250 0.000 0.986 189 V HN 0.877 nan 8.190 nan 0.000 0.467 190 T N 0.666 115.525 114.554 0.509 0.000 2.916 190 T HA 0.546 4.895 4.350 -0.002 0.000 0.292 190 T C -0.875 174.145 174.700 0.533 0.000 1.064 190 T CA -0.687 61.751 62.100 0.563 0.000 1.011 190 T CB 1.958 71.046 68.868 0.366 0.000 1.152 190 T HN 0.822 nan 8.240 nan 0.000 0.510 191 H N 0.993 120.173 119.070 0.184 0.000 2.823 191 H HA 0.453 5.009 4.556 -0.001 0.000 0.332 191 H C 0.650 176.002 175.328 0.041 0.000 0.980 191 H CA 0.134 56.066 56.048 -0.193 0.000 1.286 191 H CB 1.592 30.784 29.762 -0.951 0.000 1.541 191 H HN 1.059 nan 8.280 nan 0.000 0.521 192 S N 3.921 119.546 115.700 -0.124 0.000 4.110 192 S HA -0.370 4.099 4.470 -0.002 0.000 0.573 192 S C 1.016 175.727 174.600 0.185 0.000 1.936 192 S CA 2.049 60.177 58.200 -0.120 0.000 4.227 192 S CB -1.191 61.642 63.200 -0.613 0.000 0.327 192 S HN 1.003 nan 8.310 nan 0.000 0.532 193 N N 2.061 120.755 118.700 -0.010 0.000 2.376 193 N HA 0.204 4.943 4.740 -0.002 0.000 0.249 193 N C -0.466 175.068 175.510 0.039 0.000 1.140 193 N CA 0.457 53.534 53.050 0.046 0.000 0.870 193 N CB -0.577 37.925 38.487 0.025 0.000 1.124 193 N HN 0.585 nan 8.380 nan 0.000 0.505 194 D N 0.504 120.941 120.400 0.062 0.000 2.658 194 D HA -0.022 4.617 4.640 -0.002 0.000 0.230 194 D C 1.273 177.638 176.300 0.109 0.000 1.118 194 D CA 0.510 54.602 54.000 0.154 0.000 0.848 194 D CB 0.744 41.729 40.800 0.309 0.000 1.160 194 D HN 0.428 nan 8.370 nan 0.000 0.497 195 G N 3.980 112.820 108.800 0.067 0.000 2.511 195 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.217 195 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.217 195 G C 1.573 176.468 174.900 -0.010 0.000 1.133 195 G CA 0.006 45.118 45.100 0.020 0.000 0.792 195 G HN 0.572 nan 8.290 nan 0.000 0.539 196 I N 1.580 122.112 120.570 -0.064 0.000 2.353 196 I HA -0.016 4.153 4.170 -0.002 0.000 0.248 196 I C -0.519 175.613 176.117 0.025 0.000 1.119 196 I CA 0.427 61.659 61.300 -0.114 0.000 1.417 196 I CB -1.746 36.002 38.000 -0.421 0.000 1.078 196 I HN 0.051 nan 8.210 nan 0.000 0.421 197 P HA -0.071 nan 4.420 nan 0.000 0.231 197 P C 0.916 178.345 177.300 0.215 0.000 1.158 197 P CA 1.030 64.259 63.100 0.216 0.000 0.763 197 P CB -0.129 31.656 31.700 0.141 0.000 0.805 198 N N -0.971 117.771 118.700 0.069 0.000 2.336 198 N HA 0.091 4.830 4.740 -0.002 0.000 0.189 198 N C 0.259 175.731 175.510 -0.063 0.000 1.113 198 N CA 0.479 53.535 53.050 0.009 0.000 0.858 198 N CB 0.406 38.893 38.487 -0.000 0.000 0.970 198 N HN 0.262 nan 8.380 nan 0.000 0.471 199 L N 0.731 121.894 121.223 -0.100 0.000 2.370 199 L HA 0.492 4.831 4.340 -0.002 0.000 0.266 199 L C -2.474 174.158 176.870 -0.396 0.000 1.002 199 L CA -2.083 52.621 54.840 -0.227 0.000 0.818 199 L CB 2.544 44.537 42.059 -0.110 0.000 1.325 199 L HN -0.297 nan 8.230 nan 0.000 0.418 200 P HA 0.126 nan 4.420 nan 0.000 0.271 200 P C -2.574 174.429 177.300 -0.495 0.000 1.233 200 P CA -1.023 61.477 63.100 -0.999 0.000 0.789 200 P CB -0.230 30.388 31.700 -1.803 0.000 0.951 201 P HA 0.015 nan 4.420 nan 0.000 0.269 201 P C 0.390 177.665 177.300 -0.042 0.000 1.209 201 P CA 0.242 63.281 63.100 -0.103 0.000 0.776 201 P CB 0.240 31.922 31.700 -0.030 0.000 0.876 202 A N 2.845 125.651 122.820 -0.023 0.000 2.024 202 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 202 A C 1.754 179.359 177.584 0.036 0.000 1.164 202 A CA 1.682 53.729 52.037 0.016 0.000 0.643 202 A CB -1.103 17.892 19.000 -0.007 0.000 0.806 202 A HN 0.532 nan 8.150 nan 0.000 0.451 203 E N 0.051 120.265 120.200 0.024 0.000 2.265 203 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 203 E C 1.750 178.378 176.600 0.047 0.000 0.996 203 E CA 1.115 57.531 56.400 0.026 0.000 0.832 203 E CB -0.214 29.496 29.700 0.016 0.000 0.756 203 E HN 0.762 nan 8.360 nan 0.000 0.491 204 Q N -0.922 118.932 119.800 0.090 0.000 2.365 204 Q HA 0.169 4.508 4.340 -0.002 0.000 0.203 204 Q C 0.535 176.615 176.000 0.132 0.000 0.929 204 Q CA 0.399 56.285 55.803 0.139 0.000 0.948 204 Q CB 0.664 29.526 28.738 0.206 0.000 1.043 204 Q HN 0.370 nan 8.270 nan 0.000 0.505 205 G N -0.051 108.793 108.800 0.073 0.000 2.144 205 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.218 205 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.218 205 G C -0.456 174.362 174.900 -0.137 0.000 0.988 205 G CA -0.489 44.581 45.100 -0.049 0.000 0.659 205 G HN 0.260 nan 8.290 nan 0.000 0.522 206 Y N 0.620 120.872 120.300 -0.080 0.000 2.403 206 Y HA 0.707 5.256 4.550 -0.002 0.000 0.323 206 Y C 0.639 176.477 175.900 -0.103 0.000 1.226 206 Y CA 0.206 58.247 58.100 -0.098 0.000 1.235 206 Y CB 1.961 40.331 38.460 -0.151 0.000 1.248 206 Y HN 0.652 nan 8.280 nan 0.000 0.489 207 A N 1.197 124.047 122.820 0.050 0.000 2.572 207 A HA 0.563 4.882 4.320 -0.002 0.000 0.295 207 A C -1.647 175.927 177.584 -0.017 0.000 1.072 207 A CA -0.819 51.215 52.037 -0.005 0.000 0.691 207 A CB 1.048 20.061 19.000 0.022 0.000 1.291 207 A HN 0.760 nan 8.150 nan 0.000 0.404 208 H N 0.104 119.199 119.070 0.042 0.000 2.482 208 H HA 0.617 5.172 4.556 -0.001 0.000 0.344 208 H C 0.713 176.024 175.328 -0.029 0.000 1.151 208 H CA 0.749 56.806 56.048 0.016 0.000 1.300 208 H CB 1.829 31.570 29.762 -0.036 0.000 1.494 208 H HN 0.952 nan 8.280 nan 0.000 0.542 209 G N -0.693 108.168 108.800 0.101 0.000 3.016 209 G HA2 0.535 4.494 3.960 -0.002 0.000 0.270 209 G HA3 0.535 4.494 3.960 -0.002 0.000 0.270 209 G C -0.196 174.453 174.900 -0.418 0.000 1.352 209 G CA -0.312 44.750 45.100 -0.062 0.000 1.060 209 G HN 0.856 nan 8.290 nan 0.000 0.538 210 G N -2.577 105.858 108.800 -0.609 0.000 2.781 210 G HA2 0.168 4.127 3.960 -0.002 0.000 0.683 210 G HA3 0.168 4.127 3.960 -0.002 0.000 0.683 210 G C -0.523 174.049 174.900 -0.548 0.000 1.390 210 G CA -0.310 44.143 45.100 -1.077 0.000 0.850 210 G HN 1.365 nan 8.290 nan 0.000 0.557 211 V N 1.120 120.768 119.914 -0.444 0.000 2.461 211 V HA 0.412 4.531 4.120 -0.002 0.000 0.275 211 V C 0.934 176.819 176.094 -0.349 0.000 1.047 211 V CA 0.267 62.363 62.300 -0.341 0.000 0.955 211 V CB 1.471 33.126 31.823 -0.280 0.000 0.988 211 V HN 0.842 nan 8.190 nan 0.000 0.471 212 E N 4.141 124.136 120.200 -0.342 0.000 2.259 212 E HA 0.213 4.562 4.350 -0.002 0.000 0.281 212 E C -1.552 174.887 176.600 -0.269 0.000 1.037 212 E CA -0.444 55.828 56.400 -0.214 0.000 0.854 212 E CB 0.549 30.143 29.700 -0.176 0.000 1.051 212 E HN 0.628 nan 8.360 nan 0.000 0.409 213 Y N 4.374 124.785 120.300 0.184 0.000 2.491 213 Y HA 0.202 4.751 4.550 -0.001 0.000 0.334 213 Y C -0.713 175.435 175.900 0.413 0.000 0.969 213 Y CA -0.806 57.481 58.100 0.312 0.000 1.241 213 Y CB 0.553 39.213 38.460 0.334 0.000 1.105 213 Y HN 0.543 nan 8.280 nan 0.000 0.503 214 W N 4.913 126.388 121.300 0.291 0.000 2.317 214 W HA 0.469 5.128 4.660 -0.001 0.000 0.327 214 W C -0.274 176.444 176.519 0.332 0.000 1.036 214 W CA -1.352 56.138 57.345 0.242 0.000 1.419 214 W CB 1.220 30.749 29.460 0.114 0.000 1.253 214 W HN 0.326 nan 8.180 nan 0.000 0.392 215 S N 5.582 121.397 115.700 0.193 0.000 2.448 215 S HA 0.511 4.980 4.470 -0.002 0.000 0.279 215 S C -0.645 173.847 174.600 -0.180 0.000 1.195 215 S CA -0.405 57.835 58.200 0.067 0.000 1.051 215 S CB 0.004 63.187 63.200 -0.028 0.000 0.948 215 S HN 0.261 nan 8.310 nan 0.000 0.493 216 V N 4.878 124.657 119.914 -0.226 0.000 2.630 216 V HA 0.403 4.523 4.120 -0.002 0.000 0.305 216 V C -0.124 175.950 176.094 -0.033 0.000 1.046 216 V CA -1.009 61.109 62.300 -0.303 0.000 0.934 216 V CB 1.887 33.445 31.823 -0.441 0.000 1.003 216 V HN 0.772 nan 8.190 nan 0.000 0.451 217 D N 3.874 124.269 120.400 -0.009 0.000 2.302 217 D HA 0.352 4.991 4.640 -0.002 0.000 0.248 217 D C -2.106 174.192 176.300 -0.005 0.000 1.094 217 D CA -0.861 53.172 54.000 0.055 0.000 0.897 217 D CB 0.903 41.748 40.800 0.076 0.000 1.200 217 D HN 0.393 nan 8.370 nan 0.000 0.429 218 P HA 0.105 nan 4.420 nan 0.000 0.281 218 P C -0.589 176.648 177.300 -0.105 0.000 1.252 218 P CA -0.454 62.588 63.100 -0.098 0.000 0.778 218 P CB 0.055 31.659 31.700 -0.160 0.000 0.895 219 Y N 1.028 121.360 120.300 0.053 0.000 2.597 219 Y HA 0.429 4.978 4.550 -0.002 0.000 0.336 219 Y C 0.524 176.504 175.900 0.132 0.000 1.216 219 Y CA -0.499 57.678 58.100 0.130 0.000 1.463 219 Y CB 0.058 38.627 38.460 0.182 0.000 1.303 219 Y HN 0.621 nan 8.280 nan 0.000 0.576 220 S N 0.889 116.706 115.700 0.195 0.000 2.656 220 S HA 0.601 5.070 4.470 -0.002 0.000 0.265 220 S C 0.277 174.564 174.600 -0.521 0.000 1.110 220 S CA -0.712 57.311 58.200 -0.296 0.000 0.821 220 S CB 0.684 63.734 63.200 -0.249 0.000 1.099 220 S HN 1.266 nan 8.310 nan 0.000 0.471 221 A N 0.687 122.942 122.820 -0.943 0.000 1.902 221 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 221 A C 2.033 179.519 177.584 -0.162 0.000 1.181 221 A CA 1.845 53.606 52.037 -0.459 0.000 0.623 221 A CB -1.161 17.628 19.000 -0.351 0.000 0.818 221 A HN 0.796 nan 8.150 nan 0.000 0.443 222 Q N -0.632 119.055 119.800 -0.188 0.000 2.224 222 Q HA -0.062 4.277 4.340 -0.002 0.000 0.203 222 Q C 0.425 176.329 176.000 -0.161 0.000 0.970 222 Q CA 0.900 56.616 55.803 -0.146 0.000 0.865 222 Q CB -0.054 28.604 28.738 -0.133 0.000 0.922 222 Q HN 0.538 nan 8.270 nan 0.000 0.445 223 N N 0.438 119.072 118.700 -0.109 0.000 2.279 223 N HA 0.053 4.792 4.740 -0.002 0.000 0.226 223 N C -0.939 174.596 175.510 0.041 0.000 1.126 223 N CA 0.272 53.281 53.050 -0.068 0.000 0.846 223 N CB 0.994 39.470 38.487 -0.019 0.000 1.050 223 N HN -0.034 nan 8.380 nan 0.000 0.502 224 T N 0.901 115.497 114.554 0.070 0.000 2.772 224 T HA 0.403 4.752 4.350 -0.002 0.000 0.288 224 T C -0.056 174.763 174.700 0.199 0.000 0.994 224 T CA -0.407 61.849 62.100 0.260 0.000 0.951 224 T CB 0.558 69.678 68.868 0.420 0.000 0.933 224 T HN -0.100 nan 8.240 nan 0.000 0.447 225 F N 1.740 121.814 119.950 0.206 0.000 2.371 225 F HA 0.511 5.038 4.527 -0.001 0.000 0.329 225 F C 0.413 176.331 175.800 0.196 0.000 1.107 225 F CA -1.035 57.100 58.000 0.225 0.000 1.137 225 F CB 0.912 40.118 39.000 0.344 0.000 1.214 225 F HN 0.162 nan 8.300 nan 0.000 0.536 226 V N 2.082 122.157 119.914 0.269 0.000 2.334 226 V HA 0.309 4.428 4.120 -0.002 0.000 0.281 226 V C -0.827 175.270 176.094 0.004 0.000 1.016 226 V CA -0.748 61.552 62.300 0.000 0.000 0.832 226 V CB 0.953 32.767 31.823 -0.015 0.000 0.999 226 V HN 0.810 nan 8.190 nan 0.000 0.439 227 c N 4.249 122.794 118.600 -0.092 0.000 2.301 227 c HA 0.787 5.356 4.570 -0.002 0.000 0.323 227 c C 0.683 174.689 174.090 -0.141 0.000 1.265 227 c CA -0.633 55.653 56.329 -0.072 0.000 1.503 227 c CB 0.728 43.190 42.510 -0.080 0.000 2.195 227 c HN 0.948 nan 8.230 nan 0.000 0.477 228 T N 0.207 114.700 114.554 -0.102 0.000 2.924 228 T HA 0.907 5.256 4.350 -0.002 0.000 0.291 228 T C 0.146 174.797 174.700 -0.081 0.000 1.045 228 T CA 0.430 62.467 62.100 -0.105 0.000 1.015 228 T CB 1.651 70.470 68.868 -0.082 0.000 1.103 228 T HN 2.092 nan 8.240 nan 0.000 0.496 229 G N 1.206 109.958 108.800 -0.079 0.000 2.728 229 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.294 229 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.294 229 G C -0.541 174.322 174.900 -0.062 0.000 1.342 229 G CA -0.023 45.041 45.100 -0.061 0.000 0.866 229 G HN 0.763 nan 8.290 nan 0.000 0.534 230 D N 0.546 120.918 120.400 -0.046 0.000 2.440 230 D HA 0.209 4.848 4.640 -0.002 0.000 0.216 230 D C 0.761 177.038 176.300 -0.039 0.000 1.150 230 D CA 0.051 54.029 54.000 -0.037 0.000 0.832 230 D CB 0.362 41.148 40.800 -0.024 0.000 0.992 230 D HN 0.395 nan 8.370 nan 0.000 0.502 231 E N 0.497 120.668 120.200 -0.048 0.000 2.408 231 E HA 0.105 4.454 4.350 -0.002 0.000 0.259 231 E C 0.203 176.761 176.600 -0.070 0.000 1.110 231 E CA -0.284 56.085 56.400 -0.052 0.000 0.929 231 E CB 1.482 31.152 29.700 -0.050 0.000 0.971 231 E HN -0.154 nan 8.360 nan 0.000 0.438 232 V N 3.520 123.391 119.914 -0.071 0.000 2.439 232 V HA 0.065 4.184 4.120 -0.002 0.000 0.271 232 V C 0.455 176.469 176.094 -0.134 0.000 1.040 232 V CA 0.452 62.696 62.300 -0.093 0.000 1.002 232 V CB -0.364 31.415 31.823 -0.074 0.000 1.000 232 V HN 0.589 nan 8.190 nan 0.000 0.477 233 Q N 3.415 123.095 119.800 -0.200 0.000 2.687 233 Q HA 0.565 4.904 4.340 -0.002 0.000 0.295 233 Q C -0.271 175.430 176.000 -0.498 0.000 0.920 233 Q CA -0.720 54.911 55.803 -0.286 0.000 0.766 233 Q CB 1.355 29.962 28.738 -0.219 0.000 1.467 233 Q HN 0.536 nan 8.270 nan 0.000 0.415 234 c N -1.161 116.946 118.600 -0.822 0.000 0.168 234 c HA -0.339 4.230 4.570 -0.002 0.000 0.017 234 c C 2.286 175.397 174.090 -1.632 0.000 0.171 234 c CA 0.481 55.771 56.329 -1.732 0.000 0.499 234 c CB -1.880 40.011 42.510 -1.031 0.000 3.212 234 c HN 1.212 nan 8.230 nan 0.000 1.118 235 C N 1.538 120.000 119.300 -1.398 0.000 2.413 235 C HA -0.091 4.368 4.460 -0.002 0.000 0.276 235 C C 2.290 177.093 174.990 -0.311 0.000 1.248 235 C CA 2.445 61.113 59.018 -0.584 0.000 1.742 235 C CB -1.889 25.745 27.740 -0.175 0.000 2.017 235 C HN 0.839 nan 8.230 nan 0.000 0.481 236 E N 0.693 120.720 120.200 -0.289 0.000 2.409 236 E HA 0.072 4.421 4.350 -0.002 0.000 0.198 236 E C 1.876 178.381 176.600 -0.157 0.000 1.024 236 E CA 1.002 57.312 56.400 -0.150 0.000 0.861 236 E CB -0.229 29.416 29.700 -0.092 0.000 0.788 236 E HN 0.752 nan 8.360 nan 0.000 0.521 237 A N 0.222 122.898 122.820 -0.239 0.000 2.275 237 A HA 0.014 4.333 4.320 -0.002 0.000 0.212 237 A C 1.435 178.943 177.584 -0.127 0.000 1.201 237 A CA 0.075 52.004 52.037 -0.179 0.000 0.843 237 A CB 0.201 19.071 19.000 -0.217 0.000 0.873 237 A HN -0.007 nan 8.150 nan 0.000 0.492 238 Q N -1.031 118.700 119.800 -0.114 0.000 2.424 238 Q HA 0.121 4.460 4.340 -0.002 0.000 0.204 238 Q C 1.271 177.263 176.000 -0.014 0.000 0.933 238 Q CA 0.769 56.551 55.803 -0.034 0.000 0.929 238 Q CB -0.089 28.666 28.738 0.028 0.000 1.037 238 Q HN 0.944 nan 8.270 nan 0.000 0.511 239 G N 0.872 109.657 108.800 -0.024 0.000 2.160 239 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.251 239 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.251 239 G C 0.512 175.413 174.900 0.001 0.000 1.008 239 G CA 0.065 45.158 45.100 -0.012 0.000 0.724 239 G HN 0.549 nan 8.290 nan 0.000 0.514 240 G N -0.707 108.097 108.800 0.007 0.000 2.432 240 G HA2 0.432 4.391 3.960 -0.002 0.000 0.239 240 G HA3 0.432 4.391 3.960 -0.002 0.000 0.239 240 G C 0.070 174.980 174.900 0.016 0.000 1.291 240 G CA -0.060 45.051 45.100 0.018 0.000 0.863 240 G HN 0.326 nan 8.290 nan 0.000 0.560 241 Q N 1.291 121.102 119.800 0.019 0.000 2.394 241 Q HA 0.464 4.803 4.340 -0.002 0.000 0.259 241 Q C 0.896 176.908 176.000 0.020 0.000 1.021 241 Q CA 0.442 56.256 55.803 0.018 0.000 0.805 241 Q CB 1.238 29.987 28.738 0.018 0.000 1.226 241 Q HN 1.152 nan 8.270 nan 0.000 0.476 242 G N 1.738 110.544 108.800 0.010 0.000 2.566 242 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.280 242 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.280 242 G C -0.333 174.556 174.900 -0.018 0.000 1.225 242 G CA -0.288 44.811 45.100 -0.001 0.000 0.966 242 G HN 0.464 nan 8.290 nan 0.000 0.560 243 V N 3.052 122.973 119.914 0.011 0.000 2.370 243 V HA 0.436 4.555 4.120 -0.002 0.000 0.257 243 V C 0.497 176.659 176.094 0.114 0.000 1.064 243 V CA 0.299 62.640 62.300 0.069 0.000 0.975 243 V CB -0.087 31.808 31.823 0.120 0.000 1.067 243 V HN 0.985 nan 8.190 nan 0.000 0.485 244 N N 2.716 121.503 118.700 0.146 0.000 2.619 244 N HA 0.347 5.087 4.740 -0.002 0.000 0.294 244 N C 0.447 176.051 175.510 0.158 0.000 1.279 244 N CA -1.035 52.088 53.050 0.122 0.000 0.867 244 N CB 0.647 39.182 38.487 0.081 0.000 1.329 244 N HN 0.133 nan 8.380 nan 0.000 0.557 245 D N -0.203 120.263 120.400 0.110 0.000 2.149 245 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 245 D C 1.653 178.038 176.300 0.141 0.000 0.990 245 D CA 1.840 55.907 54.000 0.111 0.000 0.839 245 D CB -0.540 40.306 40.800 0.078 0.000 0.948 245 D HN 0.695 nan 8.370 nan 0.000 0.460 246 A N 0.172 123.053 122.820 0.101 0.000 1.972 246 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 246 A C 2.017 179.768 177.584 0.279 0.000 1.169 246 A CA 1.844 53.912 52.037 0.052 0.000 0.635 246 A CB -0.759 18.108 19.000 -0.221 0.000 0.810 246 A HN 0.298 nan 8.150 nan 0.000 0.446 247 H N 0.594 119.802 119.070 0.229 0.000 2.389 247 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 247 H C 2.293 177.945 175.328 0.540 0.000 1.081 247 H CA 2.370 58.663 56.048 0.407 0.000 1.345 247 H CB -0.291 29.636 29.762 0.276 0.000 1.393 247 H HN 0.519 nan 8.280 nan 0.000 0.520 248 T N -3.334 111.378 114.554 0.263 0.000 3.055 248 T HA 0.044 4.393 4.350 -0.002 0.000 0.265 248 T C 0.462 175.181 174.700 0.032 0.000 1.111 248 T CA 0.697 62.858 62.100 0.102 0.000 1.118 248 T CB -0.163 68.758 68.868 0.089 0.000 0.909 248 T HN 0.196 nan 8.240 nan 0.000 0.501 249 T N 1.803 116.411 114.554 0.090 0.000 2.930 249 T HA 0.500 4.849 4.350 -0.002 0.000 0.313 249 T C -1.801 172.743 174.700 -0.260 0.000 1.019 249 T CA -0.513 61.564 62.100 -0.039 0.000 1.004 249 T CB 0.648 69.507 68.868 -0.016 0.000 0.987 249 T HN 0.193 nan 8.240 nan 0.000 0.456 250 Y N 1.462 121.515 120.300 -0.411 0.000 2.341 250 Y HA 0.460 5.009 4.550 -0.002 0.000 0.338 250 Y C 0.417 175.908 175.900 -0.683 0.000 0.965 250 Y CA -1.811 55.905 58.100 -0.640 0.000 1.108 250 Y CB 0.794 39.016 38.460 -0.396 0.000 1.180 250 Y HN 0.724 nan 8.280 nan 0.000 0.458 251 F N 1.878 121.410 119.950 -0.696 0.000 3.048 251 F HA -0.274 4.253 4.527 -0.001 0.000 0.269 251 F C 1.478 176.561 175.800 -1.196 0.000 0.960 251 F CA 1.169 58.505 58.000 -1.107 0.000 0.909 251 F CB -1.547 37.089 39.000 -0.607 0.000 0.837 251 F HN 0.880 nan 8.300 nan 0.000 0.768 252 G N -0.789 107.465 108.800 -0.910 0.000 2.184 252 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.264 252 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.264 252 G C 0.172 175.026 174.900 -0.077 0.000 0.975 252 G CA 0.269 45.202 45.100 -0.278 0.000 0.642 252 G HN 0.464 nan 8.290 nan 0.000 0.536 253 M N 1.756 121.277 119.600 -0.131 0.000 2.149 253 M HA 0.390 4.869 4.480 -0.002 0.000 0.342 253 M C -0.051 176.243 176.300 -0.009 0.000 1.068 253 M CA -0.186 55.117 55.300 0.006 0.000 0.991 253 M CB 1.641 34.101 32.600 -0.234 0.000 1.596 253 M HN 0.049 nan 8.290 nan 0.000 0.439 254 T N 1.675 116.302 114.554 0.122 0.000 2.845 254 T HA 0.228 4.577 4.350 -0.002 0.000 0.288 254 T C 0.250 174.980 174.700 0.050 0.000 0.980 254 T CA -0.518 61.604 62.100 0.036 0.000 1.071 254 T CB 0.868 69.758 68.868 0.037 0.000 0.941 254 T HN 0.629 nan 8.240 nan 0.000 0.487 255 S N 2.343 117.947 115.700 -0.160 0.000 2.673 255 S HA 0.285 4.754 4.470 -0.002 0.000 0.308 255 S C 1.623 176.159 174.600 -0.106 0.000 1.246 255 S CA 0.568 58.584 58.200 -0.307 0.000 1.077 255 S CB -0.305 62.372 63.200 -0.872 0.000 0.814 255 S HN 1.203 nan 8.310 nan 0.000 0.503 256 G N 2.343 111.251 108.800 0.180 0.000 2.166 256 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 256 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 256 G C 0.863 175.783 174.900 0.035 0.000 0.986 256 G CA 0.401 45.616 45.100 0.191 0.000 0.683 256 G HN 1.053 nan 8.290 nan 0.000 0.527 257 A N -0.904 121.915 122.820 -0.002 0.000 1.968 257 A HA 0.280 4.600 4.320 -0.002 0.000 0.217 257 A C 2.273 179.543 177.584 -0.524 0.000 1.169 257 A CA 1.924 53.840 52.037 -0.202 0.000 0.638 257 A CB -0.522 18.426 19.000 -0.088 0.000 0.812 257 A HN 1.762 nan 8.150 nan 0.000 0.446 258 c N -0.599 117.278 118.600 -1.206 0.000 4.331 258 c HA -0.136 4.433 4.570 -0.002 0.000 0.293 258 c C 1.535 175.009 174.090 -1.026 0.000 1.436 258 c CA 1.119 56.643 56.329 -1.341 0.000 1.993 258 c CB -3.173 38.991 42.510 -0.577 0.000 1.266 258 c HN 0.856 nan 8.230 nan 0.000 0.795 259 T N -3.646 110.364 114.554 -0.906 0.000 3.186 259 T HA 0.349 4.698 4.350 -0.002 0.000 0.257 259 T C 0.165 174.725 174.700 -0.234 0.000 1.029 259 T CA 0.227 62.079 62.100 -0.414 0.000 0.916 259 T CB 0.037 68.781 68.868 -0.205 0.000 1.041 259 T HN 0.824 nan 8.240 nan 0.000 0.562 260 W N 0.000 121.272 121.300 -0.046 0.000 2.388 260 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 260 W CA 0.000 57.314 57.345 -0.051 0.000 1.226 260 W CB 0.000 29.417 29.460 -0.071 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535