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 1wb7_1_B DATA FIRST_RESID 4 DATA SEQUENCE IQFKKYELPP LPYKIDALEP YISKDIIDVH YNGHHKGFVN GANSLLERLE DATA SEQUENCE KVVKGDLQTG QYDIQGIIRG LTFNINGHKL HALYWENMAP SGKGGGKPGG DATA SEQUENCE ALADLINKQY GSFDRFKQVF TETANSLPGT GWAVLYYDTE SGNLQIMTFE DATA SEQUENCE NHFQNHIAEI PIILILDEFE HAYYLQYKNK RADYVNAWWN VVNWDAAEKK DATA SEQUENCE LQKYL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.989 176.117 -0.213 0.000 1.063 4 I CA 0.000 61.207 61.300 -0.156 0.000 1.566 4 I CB 0.000 37.899 38.000 -0.168 0.000 1.214 5 Q N 4.163 123.786 119.800 -0.296 0.000 2.973 5 Q HA 0.466 4.806 4.340 -0.000 0.000 0.313 5 Q C -2.243 173.494 176.000 -0.440 0.000 0.860 5 Q CA -0.767 54.820 55.803 -0.360 0.000 0.780 5 Q CB 1.562 30.206 28.738 -0.156 0.000 1.485 5 Q HN 0.725 nan 8.270 nan 0.000 0.453 6 F N 0.772 120.695 119.950 -0.044 0.000 2.492 6 F HA 0.537 5.064 4.527 -0.000 0.000 0.327 6 F C 0.632 176.382 175.800 -0.083 0.000 1.079 6 F CA -0.958 57.007 58.000 -0.059 0.000 0.967 6 F CB 2.072 41.041 39.000 -0.052 0.000 1.169 6 F HN 0.465 nan 8.300 nan 0.000 0.472 7 K N 2.528 122.983 120.400 0.091 0.000 2.270 7 K HA 0.179 4.499 4.320 -0.000 0.000 0.276 7 K C -0.412 176.111 176.600 -0.129 0.000 1.023 7 K CA -0.650 55.617 56.287 -0.034 0.000 0.955 7 K CB 0.600 33.060 32.500 -0.067 0.000 0.975 7 K HN 0.391 nan 8.250 nan 0.000 0.471 8 K N 2.556 122.889 120.400 -0.111 0.000 2.098 8 K HA 0.157 4.477 4.320 -0.000 0.000 0.257 8 K C -0.442 176.029 176.600 -0.214 0.000 0.999 8 K CA -0.215 55.997 56.287 -0.124 0.000 0.924 8 K CB 0.440 32.925 32.500 -0.025 0.000 1.028 8 K HN 0.453 nan 8.250 nan 0.000 0.466 9 Y N 0.687 120.963 120.300 -0.040 0.000 2.316 9 Y HA 0.167 4.716 4.550 -0.000 0.000 0.324 9 Y C 0.573 176.395 175.900 -0.131 0.000 1.267 9 Y CA -0.008 58.033 58.100 -0.097 0.000 1.311 9 Y CB 1.102 39.428 38.460 -0.223 0.000 1.267 9 Y HN 0.407 nan 8.280 nan 0.000 0.516 10 E N 1.609 121.845 120.200 0.059 0.000 2.272 10 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 10 E C -1.664 174.944 176.600 0.013 0.000 0.877 10 E CA -1.205 55.203 56.400 0.014 0.000 0.755 10 E CB 2.337 32.065 29.700 0.048 0.000 1.192 10 E HN 0.346 nan 8.360 nan 0.000 0.422 11 L N 5.575 126.766 121.223 -0.054 0.000 2.500 11 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 11 L C -2.133 174.772 176.870 0.059 0.000 1.149 11 L CA -0.969 53.816 54.840 -0.090 0.000 0.897 11 L CB 0.006 41.924 42.059 -0.234 0.000 1.178 11 L HN 0.354 nan 8.230 nan 0.000 0.473 12 P HA 0.292 nan 4.420 nan 0.000 0.274 12 P C -2.804 174.619 177.300 0.204 0.000 1.231 12 P CA -1.384 61.842 63.100 0.209 0.000 0.790 12 P CB 0.173 32.046 31.700 0.288 0.000 0.951 13 P HA 0.117 nan 4.420 nan 0.000 0.274 13 P C -0.165 177.019 177.300 -0.192 0.000 1.231 13 P CA -0.435 62.674 63.100 0.015 0.000 0.790 13 P CB 0.562 32.250 31.700 -0.019 0.000 0.951 14 L N 5.047 125.933 121.223 -0.561 0.000 2.456 14 L HA 0.136 4.475 4.340 -0.000 0.000 0.272 14 L C -1.454 175.045 176.870 -0.618 0.000 1.189 14 L CA -1.339 52.969 54.840 -0.886 0.000 0.846 14 L CB -0.282 41.054 42.059 -1.205 0.000 1.111 14 L HN 0.308 nan 8.230 nan 0.000 0.475 15 P HA 0.045 nan 4.420 nan 0.000 0.241 15 P C -1.674 175.354 177.300 -0.452 0.000 1.191 15 P CA 0.732 63.502 63.100 -0.549 0.000 0.771 15 P CB 0.075 31.503 31.700 -0.453 0.000 0.929 16 Y N -3.856 116.369 120.300 -0.125 0.000 2.764 16 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 16 Y C -0.217 175.607 175.900 -0.128 0.000 1.280 16 Y CA -2.443 55.600 58.100 -0.094 0.000 1.065 16 Y CB 0.172 38.598 38.460 -0.056 0.000 1.319 16 Y HN -0.473 nan 8.280 nan 0.000 0.453 17 K N 1.428 121.928 120.400 0.168 0.000 2.276 17 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 17 K C 1.200 177.870 176.600 0.116 0.000 1.001 17 K CA 0.256 56.587 56.287 0.073 0.000 0.927 17 K CB 0.523 33.055 32.500 0.053 0.000 0.969 17 K HN 0.816 nan 8.250 nan 0.000 0.490 18 I N -1.453 119.144 120.570 0.045 0.000 2.756 18 I HA -0.149 4.021 4.170 -0.000 0.000 0.262 18 I C 0.585 176.753 176.117 0.085 0.000 1.225 18 I CA 1.243 62.579 61.300 0.060 0.000 1.472 18 I CB -0.285 37.741 38.000 0.043 0.000 1.094 18 I HN 0.555 nan 8.210 nan 0.000 0.454 19 D N 1.552 121.990 120.400 0.063 0.000 2.369 19 D HA 0.149 4.789 4.640 -0.000 0.000 0.211 19 D C 1.854 178.168 176.300 0.023 0.000 1.077 19 D CA 0.574 54.603 54.000 0.048 0.000 0.842 19 D CB 0.148 40.969 40.800 0.035 0.000 0.947 19 D HN 0.348 nan 8.370 nan 0.000 0.509 20 A N 0.802 123.627 122.820 0.008 0.000 2.076 20 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 20 A C 2.098 179.616 177.584 -0.111 0.000 1.160 20 A CA 0.786 52.785 52.037 -0.063 0.000 0.653 20 A CB -0.639 18.297 19.000 -0.106 0.000 0.801 20 A HN 0.351 nan 8.150 nan 0.000 0.455 21 L N -0.825 120.349 121.223 -0.082 0.000 2.592 21 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 21 L C 0.609 177.549 176.870 0.116 0.000 1.127 21 L CA -0.263 54.579 54.840 0.003 0.000 0.884 21 L CB -0.247 41.829 42.059 0.029 0.000 1.065 21 L HN 0.342 nan 8.230 nan 0.000 0.457 22 E N 1.712 121.939 120.200 0.045 0.000 2.404 22 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 22 E C -1.405 175.105 176.600 -0.152 0.000 1.074 22 E CA -1.036 55.352 56.400 -0.020 0.000 0.917 22 E CB 0.762 30.449 29.700 -0.021 0.000 0.965 22 E HN -0.039 nan 8.360 nan 0.000 0.433 23 P HA -0.021 nan 4.420 nan 0.000 0.257 23 P C -0.018 177.118 177.300 -0.274 0.000 1.281 23 P CA 0.594 63.504 63.100 -0.317 0.000 0.826 23 P CB 0.167 31.671 31.700 -0.327 0.000 1.237 24 Y N 0.733 121.124 120.300 0.151 0.000 2.263 24 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 24 Y C 1.579 177.707 175.900 0.381 0.000 1.130 24 Y CA 0.562 58.813 58.100 0.252 0.000 1.179 24 Y CB -0.060 38.508 38.460 0.180 0.000 0.998 24 Y HN -0.160 nan 8.280 nan 0.000 0.532 25 I N 0.416 121.232 120.570 0.411 0.000 2.529 25 I HA 0.159 4.329 4.170 -0.000 0.000 0.284 25 I C -0.313 175.965 176.117 0.269 0.000 1.088 25 I CA -0.950 60.609 61.300 0.433 0.000 1.062 25 I CB 1.559 39.861 38.000 0.505 0.000 1.218 25 I HN -0.075 nan 8.210 nan 0.000 0.442 26 S N 4.750 120.574 115.700 0.205 0.000 2.566 26 S HA 0.028 4.498 4.470 -0.000 0.000 0.280 26 S C 1.225 175.918 174.600 0.156 0.000 1.343 26 S CA -0.193 58.085 58.200 0.129 0.000 1.036 26 S CB 0.870 64.121 63.200 0.085 0.000 0.866 26 S HN 0.862 nan 8.310 nan 0.000 0.526 27 K N 1.073 121.540 120.400 0.111 0.000 2.211 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 27 K C 0.809 177.488 176.600 0.130 0.000 1.050 27 K CA 1.444 57.800 56.287 0.115 0.000 0.945 27 K CB -0.365 32.181 32.500 0.076 0.000 0.732 27 K HN 0.586 nan 8.250 nan 0.000 0.451 28 D N 1.545 122.016 120.400 0.118 0.000 2.117 28 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 28 D C 2.068 178.470 176.300 0.171 0.000 0.987 28 D CA 1.163 55.235 54.000 0.120 0.000 0.829 28 D CB -0.098 40.758 40.800 0.093 0.000 0.961 28 D HN 0.297 nan 8.370 nan 0.000 0.460 29 I N 1.100 121.795 120.570 0.208 0.000 2.163 29 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 29 I C 2.361 178.716 176.117 0.396 0.000 1.081 29 I CA 0.549 62.018 61.300 0.283 0.000 1.353 29 I CB -0.097 38.089 38.000 0.310 0.000 1.054 29 I HN -0.053 nan 8.210 nan 0.000 0.407 30 I N 0.722 121.522 120.570 0.383 0.000 2.194 30 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 30 I C 2.348 178.641 176.117 0.294 0.000 1.093 30 I CA 1.724 63.254 61.300 0.383 0.000 1.355 30 I CB -1.486 36.665 38.000 0.252 0.000 1.046 30 I HN 0.344 nan 8.210 nan 0.000 0.413 31 D N 0.851 121.383 120.400 0.221 0.000 2.103 31 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 31 D C 2.272 178.701 176.300 0.214 0.000 0.997 31 D CA 1.601 55.708 54.000 0.179 0.000 0.833 31 D CB -0.152 40.725 40.800 0.128 0.000 0.961 31 D HN 0.123 nan 8.370 nan 0.000 0.447 32 V N -0.292 119.758 119.914 0.227 0.000 2.719 32 V HA -0.121 3.998 4.120 -0.000 0.000 0.252 32 V C 2.260 178.567 176.094 0.354 0.000 1.065 32 V CA 2.091 64.510 62.300 0.198 0.000 1.086 32 V CB -0.556 31.357 31.823 0.149 0.000 0.700 32 V HN 0.365 nan 8.190 nan 0.000 0.467 33 H N -2.040 117.272 119.070 0.404 0.000 2.387 33 H HA -0.212 4.344 4.556 -0.000 0.000 0.299 33 H C 2.094 177.815 175.328 0.654 0.000 1.090 33 H CA 2.219 58.623 56.048 0.594 0.000 1.332 33 H CB 0.074 30.294 29.762 0.763 0.000 1.386 33 H HN 0.635 nan 8.280 nan 0.000 0.516 34 Y N 0.910 121.462 120.300 0.420 0.000 2.205 34 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 34 Y C 2.130 178.113 175.900 0.138 0.000 1.119 34 Y CA 1.050 59.272 58.100 0.203 0.000 1.117 34 Y CB -0.298 37.981 38.460 -0.303 0.000 1.037 34 Y HN 0.143 nan 8.280 nan 0.000 0.510 35 N N 0.161 118.854 118.700 -0.012 0.000 2.396 35 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 35 N C 1.580 177.010 175.510 -0.133 0.000 1.028 35 N CA 1.182 54.140 53.050 -0.153 0.000 0.893 35 N CB -0.140 38.344 38.487 -0.005 0.000 0.967 35 N HN 0.579 nan 8.380 nan 0.000 0.440 36 G N 0.180 108.937 108.800 -0.073 0.000 2.760 36 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 36 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 36 G C 1.238 175.962 174.900 -0.294 0.000 1.212 36 G CA -0.028 44.953 45.100 -0.198 0.000 0.858 36 G HN 0.237 nan 8.290 nan 0.000 0.611 37 H N -0.085 118.911 119.070 -0.124 0.000 2.270 37 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 37 H C 2.197 177.336 175.328 -0.315 0.000 1.077 37 H CA 1.737 57.604 56.048 -0.301 0.000 1.294 37 H CB -0.617 28.983 29.762 -0.269 0.000 1.371 37 H HN 0.503 nan 8.280 nan 0.000 0.491 38 H N 0.922 120.008 119.070 0.026 0.000 2.321 38 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 38 H C 2.548 177.864 175.328 -0.019 0.000 1.087 38 H CA 1.431 57.543 56.048 0.107 0.000 1.319 38 H CB 0.258 30.233 29.762 0.354 0.000 1.379 38 H HN 0.148 nan 8.280 nan 0.000 0.501 39 K N 0.013 120.361 120.400 -0.087 0.000 2.103 39 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 39 K C 2.350 178.857 176.600 -0.156 0.000 1.048 39 K CA 1.277 57.448 56.287 -0.193 0.000 0.930 39 K CB -0.308 32.039 32.500 -0.255 0.000 0.716 39 K HN 0.396 nan 8.250 nan 0.000 0.444 40 G N 0.136 108.783 108.800 -0.255 0.000 2.432 40 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 40 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 40 G C 1.109 175.835 174.900 -0.290 0.000 1.135 40 G CA 0.609 45.514 45.100 -0.324 0.000 0.767 40 G HN 0.242 nan 8.290 nan 0.000 0.550 41 F N 0.544 120.471 119.950 -0.039 0.000 2.163 41 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 41 F C 2.800 178.562 175.800 -0.064 0.000 1.094 41 F CA 0.298 58.257 58.000 -0.068 0.000 1.290 41 F CB -0.771 38.154 39.000 -0.125 0.000 1.017 41 F HN -0.032 nan 8.300 nan 0.000 0.483 42 V N 0.449 120.424 119.914 0.102 0.000 2.295 42 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 42 V C 1.921 178.008 176.094 -0.012 0.000 1.049 42 V CA 2.296 64.561 62.300 -0.059 0.000 1.024 42 V CB -0.939 30.800 31.823 -0.140 0.000 0.648 42 V HN 0.383 nan 8.190 nan 0.000 0.447 43 N N 0.301 118.988 118.700 -0.023 0.000 2.120 43 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 43 N C 1.952 177.475 175.510 0.021 0.000 1.024 43 N CA 1.179 54.221 53.050 -0.013 0.000 0.852 43 N CB -0.407 38.054 38.487 -0.044 0.000 1.003 43 N HN 0.537 nan 8.380 nan 0.000 0.424 44 G N 0.800 109.621 108.800 0.035 0.000 2.418 44 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 44 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 44 G C 1.589 176.547 174.900 0.097 0.000 1.158 44 G CA 0.880 46.029 45.100 0.082 0.000 0.771 44 G HN 0.373 nan 8.290 nan 0.000 0.545 45 A N 1.355 124.230 122.820 0.091 0.000 1.877 45 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 45 A C 2.306 179.967 177.584 0.128 0.000 1.186 45 A CA 1.889 53.981 52.037 0.092 0.000 0.620 45 A CB -0.474 18.537 19.000 0.019 0.000 0.822 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 N N 0.612 119.386 118.700 0.124 0.000 2.120 46 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 46 N C 2.128 177.684 175.510 0.076 0.000 1.024 46 N CA 1.943 55.057 53.050 0.107 0.000 0.852 46 N CB -0.568 37.964 38.487 0.074 0.000 1.003 46 N HN 0.654 nan 8.380 nan 0.000 0.424 47 S N 0.833 116.570 115.700 0.060 0.000 2.382 47 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 47 S C 2.131 176.765 174.600 0.057 0.000 1.027 47 S CA 0.616 58.845 58.200 0.050 0.000 0.991 47 S CB -0.659 62.565 63.200 0.040 0.000 0.823 47 S HN 0.230 nan 8.310 nan 0.000 0.469 48 L N 0.545 121.807 121.223 0.065 0.000 2.141 48 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 48 L C 2.629 179.533 176.870 0.058 0.000 1.094 48 L CA 0.871 55.746 54.840 0.058 0.000 0.763 48 L CB -0.519 41.576 42.059 0.059 0.000 0.908 48 L HN 0.317 nan 8.230 nan 0.000 0.437 49 L N -0.505 120.763 121.223 0.075 0.000 2.056 49 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 49 L C 2.508 179.474 176.870 0.159 0.000 1.078 49 L CA 1.323 56.226 54.840 0.105 0.000 0.749 49 L CB -0.413 41.715 42.059 0.116 0.000 0.901 49 L HN 0.283 nan 8.230 nan 0.000 0.433 50 E N -0.294 119.968 120.200 0.104 0.000 2.085 50 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 50 E C 2.270 178.904 176.600 0.056 0.000 0.994 50 E CA 1.131 57.575 56.400 0.075 0.000 0.801 50 E CB -0.065 29.663 29.700 0.046 0.000 0.743 50 E HN 0.306 nan 8.360 nan 0.000 0.453 51 R N 0.526 121.055 120.500 0.048 0.000 2.075 51 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 51 R C 2.352 178.653 176.300 0.001 0.000 1.126 51 R CA 0.771 56.883 56.100 0.021 0.000 0.963 51 R CB -0.166 30.149 30.300 0.025 0.000 0.858 51 R HN 0.117 nan 8.270 nan 0.000 0.435 52 L N 1.588 122.837 121.223 0.044 0.000 2.131 52 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 52 L C 1.542 178.479 176.870 0.111 0.000 1.092 52 L CA 1.806 56.681 54.840 0.058 0.000 0.759 52 L CB -0.308 41.812 42.059 0.101 0.000 0.903 52 L HN 0.222 nan 8.230 nan 0.000 0.435 53 E N -0.544 119.744 120.200 0.145 0.000 2.077 53 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 53 E C 2.097 178.671 176.600 -0.044 0.000 0.989 53 E CA 1.374 57.787 56.400 0.022 0.000 0.800 53 E CB -0.135 29.557 29.700 -0.014 0.000 0.746 53 E HN 0.507 nan 8.360 nan 0.000 0.452 54 K N 0.480 120.857 120.400 -0.040 0.000 2.147 54 K HA -0.099 4.220 4.320 -0.000 0.000 0.205 54 K C 2.165 178.698 176.600 -0.111 0.000 1.049 54 K CA 0.879 57.129 56.287 -0.061 0.000 0.936 54 K CB 0.013 32.488 32.500 -0.042 0.000 0.722 54 K HN -0.011 nan 8.250 nan 0.000 0.446 55 V N 0.872 120.673 119.914 -0.188 0.000 2.307 55 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 55 V C 2.245 178.231 176.094 -0.180 0.000 1.045 55 V CA 1.419 63.508 62.300 -0.351 0.000 1.024 55 V CB -0.241 31.228 31.823 -0.590 0.000 0.651 55 V HN 0.067 nan 8.190 nan 0.000 0.449 56 V N -0.224 119.629 119.914 -0.102 0.000 2.295 56 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 56 V C 2.350 178.406 176.094 -0.064 0.000 1.049 56 V CA 2.112 64.376 62.300 -0.060 0.000 1.024 56 V CB -0.679 31.113 31.823 -0.053 0.000 0.648 56 V HN 0.508 nan 8.190 nan 0.000 0.447 57 K N -0.365 119.991 120.400 -0.074 0.000 2.288 57 K HA 0.109 4.429 4.320 -0.000 0.000 0.201 57 K C 1.507 178.084 176.600 -0.039 0.000 1.048 57 K CA 0.840 57.091 56.287 -0.061 0.000 0.956 57 K CB -0.062 32.399 32.500 -0.065 0.000 0.746 57 K HN 0.605 nan 8.250 nan 0.000 0.461 58 G N 1.147 109.923 108.800 -0.040 0.000 2.157 58 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.239 58 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.239 58 G C 0.367 175.265 174.900 -0.003 0.000 0.982 58 G CA 0.387 45.480 45.100 -0.012 0.000 0.650 58 G HN 0.261 nan 8.290 nan 0.000 0.527 59 D N -0.044 120.346 120.400 -0.017 0.000 2.264 59 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 59 D C 1.325 177.633 176.300 0.012 0.000 0.966 59 D CA 0.730 54.727 54.000 -0.005 0.000 0.864 59 D CB 0.260 41.052 40.800 -0.014 0.000 0.933 59 D HN 0.446 nan 8.370 nan 0.000 0.499 60 L N 2.511 123.738 121.223 0.006 0.000 2.295 60 L HA 0.190 4.529 4.340 -0.000 0.000 0.281 60 L C 0.522 177.475 176.870 0.139 0.000 1.018 60 L CA -0.655 54.222 54.840 0.060 0.000 0.841 60 L CB 1.342 43.402 42.059 0.002 0.000 1.218 60 L HN -0.090 nan 8.230 nan 0.000 0.424 61 Q N 1.417 121.317 119.800 0.167 0.000 2.185 61 Q HA 0.359 4.699 4.340 -0.000 0.000 0.225 61 Q C -0.328 175.818 176.000 0.243 0.000 0.983 61 Q CA -0.836 55.080 55.803 0.189 0.000 0.950 61 Q CB 0.420 29.216 28.738 0.096 0.000 1.176 61 Q HN 0.381 nan 8.270 nan 0.000 0.510 62 T N 0.675 115.320 114.554 0.152 0.000 2.891 62 T HA 0.229 4.578 4.350 -0.000 0.000 0.296 62 T C 1.054 175.710 174.700 -0.074 0.000 1.025 62 T CA 1.292 63.387 62.100 -0.007 0.000 1.149 62 T CB -0.338 68.526 68.868 -0.006 0.000 1.007 62 T HN 0.922 nan 8.240 nan 0.000 0.528 63 G N 3.017 111.688 108.800 -0.216 0.000 2.175 63 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.244 63 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.244 63 G C 0.435 175.283 174.900 -0.086 0.000 0.982 63 G CA 0.233 45.248 45.100 -0.143 0.000 0.641 63 G HN 0.705 nan 8.290 nan 0.000 0.527 64 Q N -0.995 118.784 119.800 -0.035 0.000 2.172 64 Q HA 0.478 4.818 4.340 -0.000 0.000 0.217 64 Q C -0.097 176.030 176.000 0.210 0.000 0.832 64 Q CA 0.045 55.904 55.803 0.095 0.000 1.010 64 Q CB 0.705 29.533 28.738 0.149 0.000 1.133 64 Q HN 0.972 nan 8.270 nan 0.000 0.489 65 Y N -3.706 116.599 120.300 0.010 0.000 2.687 65 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 65 Y C -2.031 173.874 175.900 0.009 0.000 1.189 65 Y CA -1.447 56.660 58.100 0.011 0.000 1.097 65 Y CB 0.893 39.363 38.460 0.016 0.000 1.342 65 Y HN -0.209 nan 8.280 nan 0.000 0.461 66 D N 3.130 123.595 120.400 0.107 0.000 2.446 66 D HA 0.183 4.823 4.640 -0.000 0.000 0.251 66 D C 0.641 177.030 176.300 0.149 0.000 1.137 66 D CA -0.285 53.728 54.000 0.023 0.000 0.890 66 D CB 2.463 43.266 40.800 0.004 0.000 1.071 66 D HN 0.693 nan 8.370 nan 0.000 0.528 67 I N 2.025 122.727 120.570 0.220 0.000 2.185 67 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 67 I C 2.150 178.325 176.117 0.098 0.000 1.088 67 I CA 1.904 63.339 61.300 0.225 0.000 1.347 67 I CB 0.102 38.245 38.000 0.239 0.000 1.041 67 I HN 0.295 nan 8.210 nan 0.000 0.415 68 Q N 0.131 119.965 119.800 0.056 0.000 2.226 68 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 68 Q C 2.228 178.233 176.000 0.008 0.000 0.975 68 Q CA 1.468 57.283 55.803 0.020 0.000 0.866 68 Q CB -0.761 27.982 28.738 0.008 0.000 0.915 68 Q HN 0.678 nan 8.270 nan 0.000 0.440 69 G N 0.385 109.200 108.800 0.026 0.000 2.403 69 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 69 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 69 G C 1.567 176.478 174.900 0.020 0.000 1.154 69 G CA 0.317 45.427 45.100 0.017 0.000 0.784 69 G HN 0.288 nan 8.290 nan 0.000 0.538 70 I N 0.708 121.304 120.570 0.043 0.000 2.193 70 I HA -0.084 4.086 4.170 -0.000 0.000 0.240 70 I C 2.538 178.657 176.117 0.002 0.000 1.084 70 I CA 0.465 61.785 61.300 0.034 0.000 1.365 70 I CB -0.131 37.896 38.000 0.046 0.000 1.064 70 I HN 0.036 nan 8.210 nan 0.000 0.410 71 I N 0.728 121.294 120.570 -0.006 0.000 2.179 71 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 71 I C 2.648 178.718 176.117 -0.078 0.000 1.088 71 I CA 1.626 62.904 61.300 -0.038 0.000 1.357 71 I CB -1.179 36.806 38.000 -0.026 0.000 1.051 71 I HN 0.252 nan 8.210 nan 0.000 0.409 72 R N 0.664 121.109 120.500 -0.091 0.000 2.115 72 R HA -0.064 4.275 4.340 -0.000 0.000 0.226 72 R C 2.365 178.559 176.300 -0.177 0.000 1.100 72 R CA 1.232 57.219 56.100 -0.187 0.000 0.980 72 R CB -0.416 29.785 30.300 -0.165 0.000 0.875 72 R HN 0.395 nan 8.270 nan 0.000 0.445 73 G N 0.275 109.041 108.800 -0.057 0.000 2.422 73 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 73 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 73 G C 1.320 176.272 174.900 0.087 0.000 1.140 73 G CA 0.353 45.481 45.100 0.046 0.000 0.775 73 G HN 0.215 nan 8.290 nan 0.000 0.545 74 L N -0.058 121.168 121.223 0.006 0.000 2.072 74 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 74 L C 3.094 179.936 176.870 -0.048 0.000 1.079 74 L CA 1.492 56.327 54.840 -0.008 0.000 0.752 74 L CB -0.468 41.568 42.059 -0.039 0.000 0.906 74 L HN 0.266 nan 8.230 nan 0.000 0.436 75 T N -0.771 113.714 114.554 -0.116 0.000 2.867 75 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 75 T C 1.638 176.283 174.700 -0.092 0.000 1.057 75 T CA 1.178 63.183 62.100 -0.158 0.000 1.136 75 T CB -0.177 68.537 68.868 -0.255 0.000 0.874 75 T HN 0.266 nan 8.240 nan 0.000 0.466 76 F N 2.453 122.255 119.950 -0.246 0.000 2.060 76 F HA -0.000 4.527 4.527 0.000 0.000 0.295 76 F C 2.262 178.135 175.800 0.121 0.000 1.120 76 F CA 1.573 59.611 58.000 0.064 0.000 1.205 76 F CB -0.587 38.464 39.000 0.084 0.000 0.986 76 F HN 0.144 nan 8.300 nan 0.000 0.470 77 N N 0.837 119.533 118.700 -0.006 0.000 2.142 77 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 77 N C 2.150 177.546 175.510 -0.191 0.000 1.023 77 N CA 1.749 54.762 53.050 -0.062 0.000 0.852 77 N CB -0.282 38.299 38.487 0.156 0.000 0.998 77 N HN 0.371 nan 8.380 nan 0.000 0.424 78 I N 1.554 122.013 120.570 -0.185 0.000 2.179 78 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 78 I C 1.920 177.859 176.117 -0.297 0.000 1.088 78 I CA 0.898 62.023 61.300 -0.291 0.000 1.357 78 I CB -0.248 37.620 38.000 -0.220 0.000 1.051 78 I HN 0.101 nan 8.210 nan 0.000 0.409 79 N N 1.068 119.606 118.700 -0.270 0.000 2.188 79 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 79 N C 1.908 177.084 175.510 -0.558 0.000 1.018 79 N CA 1.510 54.387 53.050 -0.289 0.000 0.858 79 N CB -0.439 37.981 38.487 -0.111 0.000 0.989 79 N HN 0.418 nan 8.380 nan 0.000 0.426 80 G N 0.147 108.410 108.800 -0.896 0.000 2.440 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 80 G C 1.477 175.798 174.900 -0.966 0.000 1.154 80 G CA 1.439 45.455 45.100 -1.807 0.000 0.767 80 G HN 0.451 nan 8.290 nan 0.000 0.552 81 H N 0.757 119.490 119.070 -0.562 0.000 2.284 81 H HA 0.110 4.665 4.556 -0.000 0.000 0.304 81 H C 2.536 177.734 175.328 -0.215 0.000 1.069 81 H CA 1.877 57.804 56.048 -0.202 0.000 1.327 81 H CB -0.252 29.443 29.762 -0.112 0.000 1.387 81 H HN 0.280 nan 8.280 nan 0.000 0.498 82 K N 0.064 120.117 120.400 -0.578 0.000 2.032 82 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 82 K C 2.431 178.750 176.600 -0.469 0.000 1.048 82 K CA 1.710 57.683 56.287 -0.523 0.000 0.927 82 K CB -0.184 32.137 32.500 -0.299 0.000 0.712 82 K HN 0.287 nan 8.250 nan 0.000 0.441 83 L N -0.124 120.752 121.223 -0.578 0.000 2.083 83 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 83 L C 2.256 178.659 176.870 -0.777 0.000 1.083 83 L CA 1.357 55.689 54.840 -0.846 0.000 0.752 83 L CB -0.559 40.615 42.059 -1.475 0.000 0.899 83 L HN 0.271 nan 8.230 nan 0.000 0.433 84 H N -0.458 118.209 119.070 -0.672 0.000 2.389 84 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 84 H C 2.287 177.203 175.328 -0.687 0.000 1.081 84 H CA 1.261 56.898 56.048 -0.685 0.000 1.345 84 H CB -0.079 29.182 29.762 -0.834 0.000 1.393 84 H HN 0.315 nan 8.280 nan 0.000 0.520 85 A N 0.581 123.237 122.820 -0.274 0.000 1.933 85 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 85 A C 2.254 179.847 177.584 0.016 0.000 1.175 85 A CA 1.271 53.373 52.037 0.110 0.000 0.628 85 A CB -0.681 18.334 19.000 0.025 0.000 0.814 85 A HN 0.347 nan 8.150 nan 0.000 0.444 86 L N -2.322 118.826 121.223 -0.125 0.000 2.109 86 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 86 L C 2.567 179.426 176.870 -0.020 0.000 1.086 86 L CA 1.451 56.248 54.840 -0.071 0.000 0.760 86 L CB -0.635 41.341 42.059 -0.138 0.000 0.910 86 L HN 0.556 nan 8.230 nan 0.000 0.437 87 Y N 0.141 120.275 120.300 -0.277 0.000 2.128 87 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 87 Y C 2.211 178.076 175.900 -0.058 0.000 1.154 87 Y CA 1.373 59.335 58.100 -0.231 0.000 1.149 87 Y CB -0.691 37.500 38.460 -0.448 0.000 0.976 87 Y HN 0.080 nan 8.280 nan 0.000 0.505 88 W N 0.548 121.909 121.300 0.103 0.000 2.335 88 W HA -0.179 4.480 4.660 -0.000 0.000 0.311 88 W C 2.240 178.774 176.519 0.025 0.000 1.213 88 W CA 0.763 58.120 57.345 0.020 0.000 1.274 88 W CB -0.263 29.213 29.460 0.026 0.000 1.148 88 W HN -0.016 nan 8.180 nan 0.000 0.498 89 E N -0.075 120.263 120.200 0.231 0.000 2.347 89 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 89 E C 1.350 178.000 176.600 0.083 0.000 1.008 89 E CA 0.720 57.203 56.400 0.138 0.000 0.852 89 E CB -0.680 29.082 29.700 0.102 0.000 0.783 89 E HN 0.519 nan 8.360 nan 0.000 0.505 90 N N -0.196 118.532 118.700 0.048 0.000 2.398 90 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 90 N C 0.088 175.538 175.510 -0.100 0.000 1.122 90 N CA 0.038 53.071 53.050 -0.029 0.000 0.866 90 N CB 0.343 38.835 38.487 0.008 0.000 0.970 90 N HN 0.079 nan 8.380 nan 0.000 0.462 91 M N 0.042 119.633 119.600 -0.016 0.000 2.716 91 M HA 0.609 5.089 4.480 -0.000 0.000 0.307 91 M C -1.089 175.213 176.300 0.003 0.000 1.223 91 M CA -0.760 54.489 55.300 -0.085 0.000 0.871 91 M CB 2.558 35.108 32.600 -0.083 0.000 1.739 91 M HN -0.161 nan 8.290 nan 0.000 0.475 92 A N 1.235 123.957 122.820 -0.163 0.000 2.605 92 A HA 0.813 5.133 4.320 -0.000 0.000 0.294 92 A C -2.956 174.485 177.584 -0.238 0.000 1.062 92 A CA -1.250 50.688 52.037 -0.165 0.000 0.682 92 A CB 1.230 20.204 19.000 -0.043 0.000 1.278 92 A HN 0.482 nan 8.150 nan 0.000 0.410 93 P HA 0.050 nan 4.420 nan 0.000 0.266 93 P C 0.405 177.673 177.300 -0.054 0.000 1.193 93 P CA 0.487 63.503 63.100 -0.140 0.000 0.770 93 P CB 0.582 32.224 31.700 -0.096 0.000 0.836 94 S N 1.393 117.106 115.700 0.021 0.000 2.573 94 S HA 0.257 4.727 4.470 -0.000 0.000 0.297 94 S C 1.387 176.002 174.600 0.025 0.000 1.280 94 S CA 1.326 59.555 58.200 0.048 0.000 1.061 94 S CB -1.128 62.186 63.200 0.190 0.000 0.812 94 S HN 0.898 nan 8.310 nan 0.000 0.500 95 G N 4.765 113.571 108.800 0.010 0.000 3.700 95 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.211 95 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.211 95 G C 0.869 175.770 174.900 0.001 0.000 1.777 95 G CA 0.574 45.681 45.100 0.011 0.000 1.460 95 G HN 0.784 nan 8.290 nan 0.000 0.615 96 K N 2.215 122.612 120.400 -0.004 0.000 2.097 96 K HA 0.297 4.617 4.320 -0.000 0.000 0.205 96 K C 1.450 178.037 176.600 -0.021 0.000 1.050 96 K CA 1.933 58.218 56.287 -0.004 0.000 0.938 96 K CB -0.824 31.677 32.500 0.001 0.000 0.718 96 K HN 0.931 nan 8.250 nan 0.000 0.442 97 G N -1.064 107.704 108.800 -0.053 0.000 2.462 97 G HA2 0.527 4.487 3.960 -0.000 0.000 0.319 97 G HA3 0.527 4.487 3.960 -0.000 0.000 0.319 97 G C -0.147 174.702 174.900 -0.085 0.000 1.171 97 G CA -0.373 44.661 45.100 -0.109 0.000 0.920 97 G HN 0.608 nan 8.290 nan 0.000 0.499 98 G N -1.195 107.541 108.800 -0.107 0.000 2.698 98 G HA2 0.511 4.471 3.960 -0.000 0.000 0.225 98 G HA3 0.511 4.471 3.960 -0.000 0.000 0.225 98 G C 0.797 175.800 174.900 0.172 0.000 1.345 98 G CA 0.491 45.588 45.100 -0.005 0.000 0.871 98 G HN 2.872 nan 8.290 nan 0.000 0.540 99 G N -0.874 108.001 108.800 0.125 0.000 2.542 99 G HA2 0.335 4.295 3.960 -0.000 0.000 0.235 99 G HA3 0.335 4.295 3.960 -0.000 0.000 0.235 99 G C -0.183 174.610 174.900 -0.178 0.000 1.286 99 G CA 1.044 46.153 45.100 0.015 0.000 0.904 99 G HN 1.832 nan 8.290 nan 0.000 0.577 100 K N 0.853 120.948 120.400 -0.509 0.000 2.281 100 K HA 0.713 5.032 4.320 -0.000 0.000 0.242 100 K C -2.643 173.246 176.600 -1.185 0.000 0.971 100 K CA -1.845 53.701 56.287 -1.235 0.000 0.834 100 K CB 2.063 33.977 32.500 -0.977 0.000 1.181 100 K HN 0.578 nan 8.250 nan 0.000 0.435 101 P HA 0.304 nan 4.420 nan 0.000 0.279 101 P C -0.309 176.685 177.300 -0.512 0.000 1.252 101 P CA -0.232 62.339 63.100 -0.882 0.000 0.811 101 P CB 1.392 32.487 31.700 -1.008 0.000 1.035 102 G N -0.711 107.923 108.800 -0.277 0.000 3.217 102 G HA2 0.606 4.566 3.960 -0.000 0.000 0.213 102 G HA3 0.606 4.566 3.960 -0.000 0.000 0.213 102 G C 0.223 175.042 174.900 -0.135 0.000 1.294 102 G CA -0.288 44.695 45.100 -0.194 0.000 0.987 102 G HN 0.749 nan 8.290 nan 0.000 0.584 103 G N -0.465 108.277 108.800 -0.096 0.000 2.582 103 G HA2 0.109 4.069 3.960 -0.000 0.000 0.300 103 G HA3 0.109 4.069 3.960 -0.000 0.000 0.300 103 G C 1.567 176.424 174.900 -0.072 0.000 1.300 103 G CA 1.826 46.884 45.100 -0.070 0.000 0.959 103 G HN 1.827 nan 8.290 nan 0.000 0.548 104 A N -1.631 121.152 122.820 -0.061 0.000 1.940 104 A HA 0.107 4.426 4.320 -0.000 0.000 0.219 104 A C 2.594 180.134 177.584 -0.074 0.000 1.176 104 A CA 2.783 54.783 52.037 -0.061 0.000 0.631 104 A CB -0.384 18.577 19.000 -0.065 0.000 0.814 104 A HN 1.627 nan 8.150 nan 0.000 0.446 105 L N -0.128 121.044 121.223 -0.085 0.000 2.012 105 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 105 L C 2.682 179.475 176.870 -0.129 0.000 1.073 105 L CA 2.325 57.109 54.840 -0.093 0.000 0.748 105 L CB -1.017 41.004 42.059 -0.063 0.000 0.891 105 L HN 0.353 nan 8.230 nan 0.000 0.431 106 A N -0.870 121.853 122.820 -0.162 0.000 1.902 106 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 106 A C 2.004 179.529 177.584 -0.098 0.000 1.181 106 A CA 1.856 53.784 52.037 -0.183 0.000 0.623 106 A CB -0.843 18.032 19.000 -0.209 0.000 0.818 106 A HN 0.559 nan 8.150 nan 0.000 0.443 107 D N 0.157 120.515 120.400 -0.070 0.000 2.097 107 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 107 D C 1.996 178.293 176.300 -0.005 0.000 0.989 107 D CA 1.149 55.129 54.000 -0.033 0.000 0.827 107 D CB -0.409 40.374 40.800 -0.028 0.000 0.966 107 D HN 0.442 nan 8.370 nan 0.000 0.456 108 L N 0.590 121.813 121.223 -0.001 0.000 2.046 108 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 108 L C 2.609 179.526 176.870 0.079 0.000 1.077 108 L CA 0.696 55.563 54.840 0.046 0.000 0.747 108 L CB -0.298 41.797 42.059 0.060 0.000 0.896 108 L HN 0.029 nan 8.230 nan 0.000 0.432 109 I N -0.029 120.560 120.570 0.031 0.000 2.226 109 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 109 I C 2.180 178.396 176.117 0.165 0.000 1.100 109 I CA 1.120 62.464 61.300 0.074 0.000 1.374 109 I CB -0.389 37.526 38.000 -0.143 0.000 1.057 109 I HN 0.381 nan 8.210 nan 0.000 0.413 110 N N 1.147 119.893 118.700 0.077 0.000 2.142 110 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 110 N C 1.736 177.290 175.510 0.073 0.000 1.023 110 N CA 1.200 54.296 53.050 0.076 0.000 0.852 110 N CB -0.210 38.295 38.487 0.030 0.000 0.998 110 N HN 0.383 nan 8.380 nan 0.000 0.424 111 K N 0.746 121.180 120.400 0.057 0.000 2.097 111 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 111 K C 1.842 178.452 176.600 0.016 0.000 1.050 111 K CA 1.034 57.342 56.287 0.035 0.000 0.938 111 K CB 0.011 32.530 32.500 0.032 0.000 0.718 111 K HN 0.313 nan 8.250 nan 0.000 0.442 112 Q N -1.297 118.518 119.800 0.026 0.000 2.373 112 Q HA 0.022 4.362 4.340 -0.000 0.000 0.210 112 Q C 0.601 176.405 176.000 -0.326 0.000 0.913 112 Q CA 0.696 56.416 55.803 -0.140 0.000 0.911 112 Q CB 0.504 29.150 28.738 -0.154 0.000 1.040 112 Q HN 0.356 nan 8.270 nan 0.000 0.521 113 Y N -1.714 118.637 120.300 0.085 0.000 2.527 113 Y HA 0.327 4.877 4.550 -0.000 0.000 0.247 113 Y C 1.403 177.345 175.900 0.069 0.000 1.138 113 Y CA 0.222 58.387 58.100 0.109 0.000 1.228 113 Y CB 1.408 39.991 38.460 0.204 0.000 1.252 113 Y HN 0.153 nan 8.280 nan 0.000 0.531 114 G N 0.721 109.612 108.800 0.153 0.000 2.498 114 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.229 114 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.229 114 G C 0.332 175.287 174.900 0.092 0.000 1.156 114 G CA 0.379 45.535 45.100 0.094 0.000 0.680 114 G HN 0.778 nan 8.290 nan 0.000 0.512 115 S N -1.628 114.149 115.700 0.127 0.000 2.595 115 S HA 0.580 5.050 4.470 -0.000 0.000 0.270 115 S C 0.202 174.878 174.600 0.126 0.000 1.145 115 S CA 0.378 58.637 58.200 0.098 0.000 0.825 115 S CB 0.850 64.082 63.200 0.054 0.000 1.107 115 S HN 1.374 nan 8.310 nan 0.000 0.461 116 F N 1.832 121.752 119.950 -0.050 0.000 2.134 116 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 116 F C 1.761 177.525 175.800 -0.060 0.000 1.097 116 F CA 2.130 60.079 58.000 -0.085 0.000 1.264 116 F CB -0.554 38.315 39.000 -0.218 0.000 1.001 116 F HN 0.709 nan 8.300 nan 0.000 0.479 117 D N 0.082 120.354 120.400 -0.213 0.000 2.123 117 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 117 D C 2.239 178.370 176.300 -0.282 0.000 0.992 117 D CA 1.363 55.176 54.000 -0.312 0.000 0.833 117 D CB -0.333 40.390 40.800 -0.130 0.000 0.954 117 D HN 0.197 nan 8.370 nan 0.000 0.455 118 R N 0.605 121.032 120.500 -0.122 0.000 2.062 118 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 118 R C 2.115 178.371 176.300 -0.074 0.000 1.128 118 R CA 0.780 56.851 56.100 -0.049 0.000 0.960 118 R CB -1.281 29.060 30.300 0.068 0.000 0.855 118 R HN 0.160 nan 8.270 nan 0.000 0.432 119 F N 1.497 121.320 119.950 -0.212 0.000 2.091 119 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 119 F C 1.853 177.447 175.800 -0.344 0.000 1.103 119 F CA 1.978 59.752 58.000 -0.378 0.000 1.228 119 F CB -0.313 38.383 39.000 -0.507 0.000 0.984 119 F HN 0.005 nan 8.300 nan 0.000 0.477 120 K N -0.146 119.766 120.400 -0.814 0.000 2.074 120 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 120 K C 2.201 178.476 176.600 -0.543 0.000 1.048 120 K CA 2.106 57.771 56.287 -1.038 0.000 0.926 120 K CB -0.280 31.385 32.500 -1.392 0.000 0.713 120 K HN 0.500 nan 8.250 nan 0.000 0.444 121 Q N -0.054 119.511 119.800 -0.392 0.000 2.020 121 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 121 Q C 2.145 178.066 176.000 -0.131 0.000 0.982 121 Q CA 1.658 57.337 55.803 -0.206 0.000 0.838 121 Q CB -0.109 28.539 28.738 -0.149 0.000 0.899 121 Q HN 0.127 nan 8.270 nan 0.000 0.423 122 V N 0.450 120.284 119.914 -0.133 0.000 2.407 122 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 122 V C 1.910 177.950 176.094 -0.089 0.000 1.055 122 V CA 1.694 63.958 62.300 -0.060 0.000 1.049 122 V CB -0.582 31.277 31.823 0.061 0.000 0.662 122 V HN 0.285 nan 8.190 nan 0.000 0.455 123 F N 1.234 120.971 119.950 -0.356 0.000 2.113 123 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 123 F C 2.484 178.250 175.800 -0.057 0.000 1.103 123 F CA 2.140 59.987 58.000 -0.255 0.000 1.248 123 F CB -0.470 38.292 39.000 -0.396 0.000 0.999 123 F HN 0.087 nan 8.300 nan 0.000 0.475 124 T N -0.279 114.387 114.554 0.187 0.000 2.746 124 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 124 T C 1.875 176.542 174.700 -0.055 0.000 1.039 124 T CA 1.650 63.841 62.100 0.151 0.000 1.142 124 T CB -0.389 68.616 68.868 0.228 0.000 0.866 124 T HN 0.424 nan 8.240 nan 0.000 0.444 125 E N 0.361 120.519 120.200 -0.071 0.000 2.077 125 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 125 E C 2.089 178.608 176.600 -0.135 0.000 0.989 125 E CA 1.424 57.771 56.400 -0.088 0.000 0.800 125 E CB -0.057 29.604 29.700 -0.064 0.000 0.746 125 E HN 0.394 nan 8.360 nan 0.000 0.452 126 T N 0.563 115.004 114.554 -0.188 0.000 2.777 126 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 126 T C 1.849 176.362 174.700 -0.312 0.000 1.040 126 T CA 1.121 63.084 62.100 -0.230 0.000 1.141 126 T CB -0.228 68.489 68.868 -0.253 0.000 0.868 126 T HN 0.323 nan 8.240 nan 0.000 0.444 127 A N 2.532 125.088 122.820 -0.440 0.000 1.902 127 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 127 A C 2.203 179.616 177.584 -0.285 0.000 1.181 127 A CA 1.365 53.133 52.037 -0.449 0.000 0.623 127 A CB -0.547 18.132 19.000 -0.536 0.000 0.818 127 A HN 0.380 nan 8.150 nan 0.000 0.443 128 N N 0.391 118.961 118.700 -0.216 0.000 2.459 128 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 128 N C 1.802 177.230 175.510 -0.137 0.000 1.046 128 N CA 1.417 54.369 53.050 -0.163 0.000 0.904 128 N CB -0.264 38.150 38.487 -0.122 0.000 0.964 128 N HN 0.654 nan 8.380 nan 0.000 0.444 129 S N 0.159 115.777 115.700 -0.138 0.000 2.522 129 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 129 S C 0.845 175.379 174.600 -0.110 0.000 0.986 129 S CA -0.324 57.812 58.200 -0.108 0.000 0.929 129 S CB -0.350 62.793 63.200 -0.095 0.000 0.769 129 S HN 0.186 nan 8.310 nan 0.000 0.529 130 L N 4.730 125.870 121.223 -0.139 0.000 2.615 130 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 130 L C -2.397 174.401 176.870 -0.120 0.000 1.183 130 L CA -1.469 53.291 54.840 -0.134 0.000 0.933 130 L CB -0.218 41.738 42.059 -0.170 0.000 1.199 130 L HN 0.062 nan 8.230 nan 0.000 0.487 131 P HA 0.364 nan 4.420 nan 0.000 0.280 131 P C 0.243 177.471 177.300 -0.119 0.000 1.386 131 P CA 0.495 63.538 63.100 -0.094 0.000 0.899 131 P CB 0.470 32.127 31.700 -0.072 0.000 1.098 132 G N 3.393 112.111 108.800 -0.137 0.000 2.548 132 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 132 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 132 G C -0.353 174.381 174.900 -0.277 0.000 1.308 132 G CA -0.264 44.724 45.100 -0.187 0.000 0.924 132 G HN 0.726 nan 8.290 nan 0.000 0.540 133 T N -1.187 113.105 114.554 -0.437 0.000 2.913 133 T HA 0.877 5.227 4.350 -0.000 0.000 0.287 133 T C 0.955 175.242 174.700 -0.687 0.000 1.008 133 T CA 0.881 62.531 62.100 -0.749 0.000 1.067 133 T CB 1.645 69.689 68.868 -1.374 0.000 0.996 133 T HN 2.668 nan 8.240 nan 0.000 0.513 134 G N 0.287 108.714 108.800 -0.622 0.000 2.513 134 G HA2 0.397 4.357 3.960 -0.000 0.000 0.182 134 G HA3 0.397 4.357 3.960 -0.000 0.000 0.182 134 G C -2.350 172.374 174.900 -0.293 0.000 1.190 134 G CA -0.908 44.103 45.100 -0.148 0.000 0.987 134 G HN 0.769 nan 8.290 nan 0.000 0.479 135 W N -0.338 120.902 121.300 -0.101 0.000 3.062 135 W HA 0.806 5.466 4.660 -0.000 0.000 0.336 135 W C -0.126 176.097 176.519 -0.494 0.000 1.224 135 W CA -0.227 56.932 57.345 -0.309 0.000 1.159 135 W CB 2.072 31.307 29.460 -0.375 0.000 1.454 135 W HN 1.132 nan 8.180 nan 0.000 0.569 136 A N 1.653 124.292 122.820 -0.302 0.000 2.343 136 A HA 0.878 5.198 4.320 -0.000 0.000 0.308 136 A C -1.089 176.319 177.584 -0.294 0.000 1.092 136 A CA -0.724 51.046 52.037 -0.445 0.000 0.751 136 A CB 0.922 19.542 19.000 -0.632 0.000 1.203 136 A HN 1.109 nan 8.150 nan 0.000 0.452 137 V N 0.188 119.892 119.914 -0.349 0.000 3.130 137 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 137 V C -1.220 174.904 176.094 0.050 0.000 1.158 137 V CA -0.988 61.172 62.300 -0.234 0.000 1.029 137 V CB 1.768 33.131 31.823 -0.765 0.000 1.057 137 V HN 1.067 nan 8.190 nan 0.000 0.436 138 L N 2.759 124.026 121.223 0.073 0.000 2.319 138 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 138 L C -1.157 175.760 176.870 0.079 0.000 1.005 138 L CA -0.218 54.746 54.840 0.206 0.000 0.828 138 L CB 1.031 43.245 42.059 0.257 0.000 1.227 138 L HN 0.747 nan 8.230 nan 0.000 0.415 139 Y N 3.788 124.191 120.300 0.171 0.000 2.403 139 Y HA 0.383 4.933 4.550 -0.000 0.000 0.323 139 Y C -0.790 175.201 175.900 0.151 0.000 1.226 139 Y CA 0.035 58.205 58.100 0.117 0.000 1.235 139 Y CB 1.232 39.742 38.460 0.083 0.000 1.248 139 Y HN 0.537 nan 8.280 nan 0.000 0.489 140 Y N 2.395 122.806 120.300 0.185 0.000 2.388 140 Y HA 0.298 4.847 4.550 -0.000 0.000 0.328 140 Y C -0.868 175.047 175.900 0.025 0.000 0.963 140 Y CA -1.841 56.303 58.100 0.073 0.000 1.240 140 Y CB 0.471 38.922 38.460 -0.015 0.000 1.118 140 Y HN 0.559 nan 8.280 nan 0.000 0.484 141 D N 3.817 123.928 120.400 -0.482 0.000 2.338 141 D HA 0.047 4.687 4.640 -0.000 0.000 0.255 141 D C 1.171 177.048 176.300 -0.705 0.000 1.237 141 D CA 0.387 54.123 54.000 -0.439 0.000 0.883 141 D CB 1.202 41.853 40.800 -0.249 0.000 1.087 141 D HN 0.719 nan 8.370 nan 0.000 0.485 142 T N 0.573 114.842 114.554 -0.474 0.000 3.051 142 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 142 T C 1.386 175.999 174.700 -0.146 0.000 1.127 142 T CA 0.877 62.816 62.100 -0.268 0.000 1.107 142 T CB 0.041 68.920 68.868 0.019 0.000 0.898 142 T HN 0.553 nan 8.240 nan 0.000 0.517 143 E N 1.626 121.734 120.200 -0.154 0.000 2.042 143 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 143 E C 2.283 178.835 176.600 -0.080 0.000 0.974 143 E CA 1.207 57.556 56.400 -0.084 0.000 0.806 143 E CB 0.014 29.670 29.700 -0.073 0.000 0.769 143 E HN 0.679 nan 8.360 nan 0.000 0.451 144 S N -1.424 114.209 115.700 -0.112 0.000 2.486 144 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 144 S C 1.541 176.097 174.600 -0.074 0.000 1.011 144 S CA 0.586 58.742 58.200 -0.074 0.000 0.921 144 S CB 0.768 63.931 63.200 -0.062 0.000 0.785 144 S HN 0.520 nan 8.310 nan 0.000 0.517 145 G N 1.565 110.256 108.800 -0.182 0.000 2.159 145 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 145 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 145 G C -0.305 174.589 174.900 -0.011 0.000 0.977 145 G CA -0.046 44.989 45.100 -0.108 0.000 0.652 145 G HN 0.526 nan 8.290 nan 0.000 0.531 146 N N 0.155 118.809 118.700 -0.077 0.000 2.514 146 N HA 0.435 5.175 4.740 -0.000 0.000 0.277 146 N C 0.477 176.056 175.510 0.115 0.000 1.126 146 N CA -0.223 52.850 53.050 0.037 0.000 0.978 146 N CB 1.035 39.536 38.487 0.023 0.000 1.106 146 N HN 0.239 nan 8.380 nan 0.000 0.461 147 L N 2.297 123.670 121.223 0.250 0.000 2.356 147 L HA 0.144 4.483 4.340 -0.000 0.000 0.282 147 L C 0.471 177.572 176.870 0.386 0.000 1.132 147 L CA -0.443 54.603 54.840 0.344 0.000 0.923 147 L CB 0.149 42.425 42.059 0.361 0.000 1.278 147 L HN 0.322 nan 8.230 nan 0.000 0.436 148 Q N 3.402 123.400 119.800 0.330 0.000 2.294 148 Q HA 0.383 4.722 4.340 -0.000 0.000 0.257 148 Q C -0.508 175.734 176.000 0.405 0.000 0.955 148 Q CA 0.021 56.029 55.803 0.341 0.000 0.936 148 Q CB 0.964 29.857 28.738 0.258 0.000 1.188 148 Q HN 0.468 nan 8.270 nan 0.000 0.420 149 I N 4.055 124.860 120.570 0.393 0.000 2.581 149 I HA 0.321 4.490 4.170 -0.000 0.000 0.288 149 I C -0.032 176.208 176.117 0.205 0.000 1.047 149 I CA -0.399 61.101 61.300 0.333 0.000 1.374 149 I CB 0.890 39.084 38.000 0.323 0.000 1.423 149 I HN 0.691 nan 8.210 nan 0.000 0.549 150 M N 5.072 124.715 119.600 0.072 0.000 2.471 150 M HA 0.338 4.818 4.480 -0.000 0.000 0.284 150 M C -1.212 174.999 176.300 -0.149 0.000 1.203 150 M CA -0.384 54.948 55.300 0.052 0.000 0.915 150 M CB 2.085 34.849 32.600 0.274 0.000 1.734 150 M HN 0.548 nan 8.290 nan 0.000 0.485 151 T N 0.862 115.381 114.554 -0.059 0.000 2.807 151 T HA 0.735 5.085 4.350 -0.000 0.000 0.279 151 T C -0.634 174.159 174.700 0.155 0.000 0.993 151 T CA -0.483 61.548 62.100 -0.114 0.000 0.970 151 T CB 0.544 69.342 68.868 -0.117 0.000 0.950 151 T HN 0.478 nan 8.240 nan 0.000 0.441 152 F N 0.896 120.845 119.950 -0.001 0.000 2.425 152 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 152 F C 0.959 176.778 175.800 0.032 0.000 1.085 152 F CA -1.290 56.739 58.000 0.048 0.000 1.028 152 F CB 1.614 40.675 39.000 0.100 0.000 1.177 152 F HN 0.510 nan 8.300 nan 0.000 0.487 153 E N 2.352 122.656 120.200 0.174 0.000 2.151 153 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 153 E C -0.234 176.325 176.600 -0.068 0.000 0.936 153 E CA -0.596 55.801 56.400 -0.006 0.000 0.777 153 E CB 1.404 31.067 29.700 -0.062 0.000 1.108 153 E HN 0.563 nan 8.360 nan 0.000 0.401 154 N N 1.125 119.778 118.700 -0.077 0.000 3.057 154 N HA -0.232 4.507 4.740 -0.000 0.000 0.194 154 N C 0.093 175.779 175.510 0.294 0.000 0.872 154 N CA 0.898 53.958 53.050 0.017 0.000 0.916 154 N CB -0.397 37.922 38.487 -0.280 0.000 0.864 154 N HN 0.671 nan 8.380 nan 0.000 0.641 155 H N -0.036 119.299 119.070 0.443 0.000 2.562 155 H HA 0.159 4.715 4.556 -0.000 0.000 0.267 155 H C 1.216 176.699 175.328 0.259 0.000 0.959 155 H CA 1.478 57.760 56.048 0.390 0.000 1.204 155 H CB -0.096 29.747 29.762 0.134 0.000 1.430 155 H HN 0.488 nan 8.280 nan 0.000 0.545 156 F N -0.392 119.711 119.950 0.255 0.000 2.729 156 F HA 0.433 4.960 4.527 -0.000 0.000 0.315 156 F C -0.046 175.696 175.800 -0.098 0.000 1.102 156 F CA -0.765 57.198 58.000 -0.062 0.000 1.204 156 F CB 0.178 39.155 39.000 -0.038 0.000 1.052 156 F HN -0.230 nan 8.300 nan 0.000 0.551 157 Q N 1.356 121.034 119.800 -0.203 0.000 2.312 157 Q HA 0.411 4.751 4.340 -0.000 0.000 0.263 157 Q C -0.326 175.696 176.000 0.038 0.000 0.995 157 Q CA -0.702 55.056 55.803 -0.075 0.000 0.853 157 Q CB 1.363 30.009 28.738 -0.153 0.000 1.300 157 Q HN 0.252 nan 8.270 nan 0.000 0.448 158 N N -0.357 118.383 118.700 0.066 0.000 2.997 158 N HA -0.152 4.588 4.740 -0.000 0.000 0.214 158 N C -0.817 174.788 175.510 0.157 0.000 0.904 158 N CA 0.711 53.841 53.050 0.133 0.000 1.021 158 N CB -1.364 37.258 38.487 0.225 0.000 1.040 158 N HN 0.692 nan 8.380 nan 0.000 0.573 159 H N 0.564 119.472 119.070 -0.268 0.000 2.913 159 H HA 0.214 4.770 4.556 -0.000 0.000 0.365 159 H C 0.688 176.018 175.328 0.003 0.000 1.155 159 H CA 0.238 56.169 56.048 -0.195 0.000 1.417 159 H CB 0.972 30.537 29.762 -0.327 0.000 1.386 159 H HN 0.074 nan 8.280 nan 0.000 0.614 160 I N 1.340 121.967 120.570 0.094 0.000 2.378 160 I HA 0.207 4.376 4.170 -0.000 0.000 0.291 160 I C 0.324 176.335 176.117 -0.177 0.000 0.992 160 I CA -0.759 60.444 61.300 -0.161 0.000 1.154 160 I CB 1.531 39.256 38.000 -0.457 0.000 1.315 160 I HN 0.614 nan 8.210 nan 0.000 0.448 161 A N 4.873 127.634 122.820 -0.098 0.000 2.567 161 A HA 0.047 4.367 4.320 -0.000 0.000 0.240 161 A C 1.120 178.656 177.584 -0.079 0.000 1.053 161 A CA 0.490 52.488 52.037 -0.065 0.000 0.755 161 A CB -0.218 18.755 19.000 -0.045 0.000 0.978 161 A HN 0.996 nan 8.150 nan 0.000 0.507 162 E N -0.697 119.486 120.200 -0.028 0.000 3.811 162 E HA -0.308 4.042 4.350 -0.000 0.000 0.301 162 E C 0.498 177.090 176.600 -0.014 0.000 0.657 162 E CA 1.458 57.856 56.400 -0.004 0.000 1.066 162 E CB -1.970 27.730 29.700 0.000 0.000 1.589 162 E HN 0.930 nan 8.360 nan 0.000 0.431 163 I N -0.370 120.141 120.570 -0.099 0.000 2.720 163 I HA 0.361 4.530 4.170 -0.000 0.000 0.287 163 I C -1.910 174.211 176.117 0.006 0.000 1.090 163 I CA -2.134 59.096 61.300 -0.115 0.000 1.384 163 I CB 0.252 38.104 38.000 -0.248 0.000 1.420 163 I HN -0.276 nan 8.210 nan 0.000 0.575 164 P HA 0.311 nan 4.420 nan 0.000 0.275 164 P C -0.685 176.714 177.300 0.164 0.000 1.227 164 P CA -0.057 63.014 63.100 -0.049 0.000 0.781 164 P CB 1.350 32.701 31.700 -0.582 0.000 0.906 165 I N 3.733 124.374 120.570 0.119 0.000 2.342 165 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 165 I C 1.577 177.701 176.117 0.011 0.000 1.010 165 I CA -0.511 60.796 61.300 0.011 0.000 1.308 165 I CB 0.948 38.892 38.000 -0.094 0.000 1.400 165 I HN 0.229 nan 8.210 nan 0.000 0.488 166 I N 6.154 126.738 120.570 0.024 0.000 3.039 166 I HA 0.212 4.381 4.170 -0.000 0.000 0.270 166 I C 0.479 176.600 176.117 0.006 0.000 1.150 166 I CA 0.828 62.153 61.300 0.042 0.000 1.448 166 I CB -0.039 38.014 38.000 0.088 0.000 1.197 166 I HN 0.372 nan 8.210 nan 0.000 0.450 167 L N 1.486 122.707 121.223 -0.004 0.000 2.365 167 L HA 0.565 4.905 4.340 -0.000 0.000 0.273 167 L C -1.250 175.623 176.870 0.005 0.000 1.000 167 L CA -0.499 54.329 54.840 -0.019 0.000 0.819 167 L CB 3.263 45.301 42.059 -0.035 0.000 1.284 167 L HN -0.031 nan 8.230 nan 0.000 0.418 168 I N 4.610 125.228 120.570 0.081 0.000 2.571 168 I HA 0.397 4.566 4.170 -0.000 0.000 0.289 168 I C -1.927 174.269 176.117 0.132 0.000 1.115 168 I CA -0.671 60.659 61.300 0.049 0.000 1.045 168 I CB 2.155 40.136 38.000 -0.032 0.000 1.238 168 I HN 0.475 nan 8.210 nan 0.000 0.424 169 L N 7.700 128.853 121.223 -0.117 0.000 2.349 169 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 169 L C -0.930 175.710 176.870 -0.383 0.000 0.996 169 L CA -0.068 54.453 54.840 -0.532 0.000 0.825 169 L CB 1.405 42.735 42.059 -1.214 0.000 1.243 169 L HN 0.534 nan 8.230 nan 0.000 0.412 170 D N 3.452 123.458 120.400 -0.656 0.000 2.343 170 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 170 D C -0.006 175.880 176.300 -0.690 0.000 1.187 170 D CA 0.385 53.612 54.000 -1.288 0.000 0.875 170 D CB 0.969 40.699 40.800 -1.784 0.000 1.136 170 D HN 0.712 nan 8.370 nan 0.000 0.469 171 E N 2.774 122.545 120.200 -0.715 0.000 2.624 171 E HA 0.073 4.423 4.350 -0.000 0.000 0.210 171 E C -0.223 176.172 176.600 -0.342 0.000 0.997 171 E CA -0.564 55.629 56.400 -0.345 0.000 0.999 171 E CB 0.360 29.878 29.700 -0.303 0.000 1.040 171 E HN 0.355 nan 8.360 nan 0.000 0.469 172 F N 1.716 121.213 119.950 -0.755 0.000 2.410 172 F HA 0.057 4.584 4.527 -0.000 0.000 0.334 172 F C 1.754 177.059 175.800 -0.825 0.000 1.134 172 F CA 0.154 57.706 58.000 -0.747 0.000 1.227 172 F CB 0.799 39.199 39.000 -1.000 0.000 1.194 172 F HN -0.037 nan 8.300 nan 0.000 0.571 173 E N 0.338 120.180 120.200 -0.596 0.000 2.153 173 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 173 E C 1.847 177.934 176.600 -0.855 0.000 0.988 173 E CA 1.281 57.170 56.400 -0.851 0.000 0.811 173 E CB -0.329 29.077 29.700 -0.490 0.000 0.746 173 E HN 0.678 nan 8.360 nan 0.000 0.466 174 H N -0.663 118.126 119.070 -0.469 0.000 2.561 174 H HA 0.179 4.735 4.556 -0.000 0.000 0.278 174 H C 1.606 176.600 175.328 -0.556 0.000 1.014 174 H CA 0.759 56.538 56.048 -0.448 0.000 1.211 174 H CB 0.052 29.460 29.762 -0.591 0.000 1.365 174 H HN 0.102 nan 8.280 nan 0.000 0.594 175 A N 0.727 123.119 122.820 -0.713 0.000 2.169 175 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 175 A C 1.264 178.669 177.584 -0.298 0.000 1.153 175 A CA 0.647 52.438 52.037 -0.410 0.000 0.756 175 A CB -0.426 18.354 19.000 -0.366 0.000 0.813 175 A HN 0.723 nan 8.150 nan 0.000 0.471 176 Y N -7.519 112.578 120.300 -0.338 0.000 2.580 176 Y HA 0.284 4.834 4.550 -0.000 0.000 0.290 176 Y C 1.394 177.335 175.900 0.068 0.000 0.981 176 Y CA -0.624 57.359 58.100 -0.195 0.000 1.120 176 Y CB -0.371 37.659 38.460 -0.718 0.000 1.415 176 Y HN -0.029 nan 8.280 nan 0.000 0.588 177 Y N 2.021 122.091 120.300 -0.384 0.000 2.069 177 Y HA -0.267 4.283 4.550 -0.000 0.000 0.278 177 Y C 2.191 178.113 175.900 0.037 0.000 1.175 177 Y CA 2.789 60.820 58.100 -0.115 0.000 1.134 177 Y CB -0.373 37.947 38.460 -0.234 0.000 0.965 177 Y HN 0.228 nan 8.280 nan 0.000 0.498 178 L N -0.320 120.993 121.223 0.150 0.000 2.189 178 L HA -0.296 4.044 4.340 -0.000 0.000 0.214 178 L C 2.458 179.342 176.870 0.023 0.000 1.097 178 L CA 2.030 56.932 54.840 0.102 0.000 0.764 178 L CB -0.406 41.721 42.059 0.112 0.000 0.900 178 L HN 0.403 nan 8.230 nan 0.000 0.436 179 Q N -1.443 118.367 119.800 0.016 0.000 2.387 179 Q HA -0.062 4.278 4.340 -0.000 0.000 0.212 179 Q C 1.511 177.339 176.000 -0.287 0.000 0.925 179 Q CA 0.447 56.159 55.803 -0.152 0.000 0.901 179 Q CB 0.229 28.841 28.738 -0.210 0.000 1.020 179 Q HN 0.467 nan 8.270 nan 0.000 0.545 180 Y N 0.333 120.657 120.300 0.041 0.000 2.458 180 Y HA 0.258 4.808 4.550 -0.000 0.000 0.256 180 Y C 0.441 176.268 175.900 -0.122 0.000 1.159 180 Y CA -0.282 57.828 58.100 0.016 0.000 1.261 180 Y CB 0.685 39.202 38.460 0.094 0.000 1.119 180 Y HN -0.009 nan 8.280 nan 0.000 0.524 181 K N 0.476 120.727 120.400 -0.247 0.000 1.882 181 K HA -0.306 4.013 4.320 -0.000 0.000 0.199 181 K C 0.723 176.931 176.600 -0.653 0.000 1.562 181 K CA 1.722 57.504 56.287 -0.840 0.000 0.515 181 K CB -1.360 30.903 32.500 -0.395 0.000 0.682 181 K HN 0.438 nan 8.250 nan 0.000 0.843 182 N N 1.344 119.871 118.700 -0.289 0.000 2.449 182 N HA -0.062 4.677 4.740 -0.000 0.000 0.191 182 N C -0.483 175.059 175.510 0.053 0.000 1.161 182 N CA 0.534 53.641 53.050 0.094 0.000 0.863 182 N CB 0.189 38.766 38.487 0.151 0.000 0.980 182 N HN 0.212 nan 8.380 nan 0.000 0.458 183 K N 1.532 121.936 120.400 0.006 0.000 2.751 183 K HA 0.107 4.427 4.320 -0.000 0.000 0.252 183 K C 1.023 177.498 176.600 -0.208 0.000 1.277 183 K CA -0.216 56.049 56.287 -0.037 0.000 1.226 183 K CB 0.267 32.793 32.500 0.044 0.000 1.658 183 K HN 0.295 nan 8.250 nan 0.000 0.303 184 R N 0.958 121.223 120.500 -0.392 0.000 2.117 184 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 184 R C 1.716 177.770 176.300 -0.410 0.000 1.143 184 R CA 1.815 57.456 56.100 -0.765 0.000 0.968 184 R CB 0.031 29.970 30.300 -0.601 0.000 0.863 184 R HN 0.388 nan 8.270 nan 0.000 0.444 185 A N 0.835 123.511 122.820 -0.240 0.000 1.972 185 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 185 A C 1.546 179.048 177.584 -0.137 0.000 1.169 185 A CA 1.847 53.789 52.037 -0.158 0.000 0.635 185 A CB -0.351 18.593 19.000 -0.093 0.000 0.810 185 A HN 0.379 nan 8.150 nan 0.000 0.446 186 D N -1.752 118.567 120.400 -0.136 0.000 2.149 186 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 186 D C 1.657 177.782 176.300 -0.291 0.000 0.972 186 D CA 1.465 55.418 54.000 -0.078 0.000 0.835 186 D CB -0.422 40.437 40.800 0.099 0.000 0.966 186 D HN 0.656 nan 8.370 nan 0.000 0.476 187 Y N 1.851 121.668 120.300 -0.804 0.000 2.200 187 Y HA -0.188 4.361 4.550 -0.000 0.000 0.290 187 Y C 2.058 177.733 175.900 -0.375 0.000 1.137 187 Y CA 0.996 58.484 58.100 -1.019 0.000 1.163 187 Y CB -0.478 37.378 38.460 -1.007 0.000 0.988 187 Y HN -0.223 nan 8.280 nan 0.000 0.518 188 V N 1.540 121.125 119.914 -0.547 0.000 2.343 188 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 188 V C 2.187 178.212 176.094 -0.116 0.000 1.051 188 V CA 2.188 64.205 62.300 -0.472 0.000 1.036 188 V CB -0.781 30.877 31.823 -0.275 0.000 0.654 188 V HN 0.480 nan 8.190 nan 0.000 0.451 189 N N 0.625 119.337 118.700 0.020 0.000 2.120 189 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 189 N C 1.905 177.553 175.510 0.230 0.000 1.024 189 N CA 1.713 54.905 53.050 0.236 0.000 0.852 189 N CB -0.481 38.094 38.487 0.147 0.000 1.003 189 N HN 0.497 nan 8.380 nan 0.000 0.424 190 A N 0.147 123.039 122.820 0.120 0.000 1.930 190 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 190 A C 2.108 179.730 177.584 0.063 0.000 1.175 190 A CA 1.112 53.274 52.037 0.208 0.000 0.627 190 A CB -1.109 18.129 19.000 0.397 0.000 0.815 190 A HN 0.542 nan 8.150 nan 0.000 0.443 191 W N -0.320 120.815 121.300 -0.276 0.000 2.342 191 W HA -0.225 4.434 4.660 -0.000 0.000 0.297 191 W C 1.645 177.963 176.519 -0.336 0.000 1.213 191 W CA 1.747 58.861 57.345 -0.384 0.000 1.251 191 W CB -0.560 28.489 29.460 -0.686 0.000 1.136 191 W HN 0.450 nan 8.180 nan 0.000 0.526 192 W N 0.993 122.119 121.300 -0.289 0.000 2.341 192 W HA -0.246 4.414 4.660 -0.000 0.000 0.283 192 W C 2.111 178.363 176.519 -0.445 0.000 1.215 192 W CA 1.302 58.382 57.345 -0.441 0.000 1.211 192 W CB -0.888 28.516 29.460 -0.093 0.000 1.131 192 W HN -0.128 nan 8.180 nan 0.000 0.552 193 N N 0.107 118.625 118.700 -0.304 0.000 2.512 193 N HA -0.083 4.656 4.740 -0.000 0.000 0.183 193 N C 1.283 176.484 175.510 -0.514 0.000 1.073 193 N CA 1.645 54.386 53.050 -0.515 0.000 0.911 193 N CB -0.047 37.723 38.487 -1.196 0.000 0.964 193 N HN 0.259 nan 8.380 nan 0.000 0.447 194 V N -3.118 116.484 119.914 -0.519 0.000 3.253 194 V HA 0.293 4.413 4.120 -0.000 0.000 0.320 194 V C 0.509 176.299 176.094 -0.507 0.000 1.442 194 V CA -0.406 61.655 62.300 -0.398 0.000 1.097 194 V CB -0.000 31.675 31.823 -0.246 0.000 1.008 194 V HN -0.273 nan 8.190 nan 0.000 0.463 195 V N 2.947 122.412 119.914 -0.747 0.000 2.585 195 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 195 V C 0.861 176.509 176.094 -0.744 0.000 1.035 195 V CA 0.418 62.133 62.300 -0.976 0.000 1.084 195 V CB 0.706 31.650 31.823 -1.465 0.000 0.953 195 V HN 0.618 nan 8.190 nan 0.000 0.483 196 N N 4.327 122.699 118.700 -0.547 0.000 2.968 196 N HA 0.092 4.832 4.740 -0.000 0.000 0.271 196 N C 0.721 176.062 175.510 -0.282 0.000 1.174 196 N CA -0.022 52.849 53.050 -0.298 0.000 1.096 196 N CB 0.018 38.422 38.487 -0.138 0.000 1.403 196 N HN 0.738 nan 8.380 nan 0.000 0.522 197 W N 0.977 122.213 121.300 -0.108 0.000 2.350 197 W HA -0.134 4.526 4.660 -0.000 0.000 0.289 197 W C 1.529 177.997 176.519 -0.085 0.000 1.215 197 W CA 0.092 57.371 57.345 -0.111 0.000 1.236 197 W CB 0.280 29.644 29.460 -0.159 0.000 1.130 197 W HN 0.359 nan 8.180 nan 0.000 0.541 198 D N -0.036 120.445 120.400 0.136 0.000 2.097 198 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 198 D C 2.253 178.585 176.300 0.053 0.000 0.984 198 D CA 1.850 55.895 54.000 0.074 0.000 0.826 198 D CB -0.952 39.873 40.800 0.043 0.000 0.973 198 D HN 0.089 nan 8.370 nan 0.000 0.460 199 A N 1.002 123.841 122.820 0.031 0.000 1.933 199 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 199 A C 2.296 179.902 177.584 0.037 0.000 1.175 199 A CA 2.242 54.295 52.037 0.027 0.000 0.628 199 A CB -0.749 18.259 19.000 0.013 0.000 0.814 199 A HN 0.232 nan 8.150 nan 0.000 0.444 200 A N -0.036 122.805 122.820 0.035 0.000 1.883 200 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 200 A C 1.992 179.626 177.584 0.083 0.000 1.186 200 A CA 2.233 54.307 52.037 0.063 0.000 0.624 200 A CB -0.555 18.506 19.000 0.101 0.000 0.822 200 A HN 0.577 nan 8.150 nan 0.000 0.444 201 E N 0.103 120.357 120.200 0.090 0.000 2.077 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 201 E C 1.926 178.544 176.600 0.030 0.000 0.989 201 E CA 1.959 58.385 56.400 0.044 0.000 0.800 201 E CB -0.252 29.464 29.700 0.028 0.000 0.746 201 E HN 0.563 nan 8.360 nan 0.000 0.452 202 K N 0.306 120.729 120.400 0.038 0.000 2.032 202 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 202 K C 2.190 178.822 176.600 0.054 0.000 1.048 202 K CA 1.789 58.097 56.287 0.034 0.000 0.927 202 K CB -0.153 32.367 32.500 0.034 0.000 0.712 202 K HN 0.042 nan 8.250 nan 0.000 0.441 203 K N 0.329 120.779 120.400 0.083 0.000 2.057 203 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 203 K C 2.082 178.812 176.600 0.218 0.000 1.049 203 K CA 1.256 57.635 56.287 0.154 0.000 0.931 203 K CB -0.173 32.419 32.500 0.154 0.000 0.714 203 K HN 0.080 nan 8.250 nan 0.000 0.440 204 L N 1.608 122.897 121.223 0.110 0.000 2.012 204 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 204 L C 2.232 179.118 176.870 0.027 0.000 1.073 204 L CA 1.778 56.631 54.840 0.023 0.000 0.748 204 L CB -0.626 41.370 42.059 -0.105 0.000 0.891 204 L HN 0.268 nan 8.230 nan 0.000 0.431 205 Q N 0.273 120.078 119.800 0.009 0.000 2.133 205 Q HA -0.283 4.057 4.340 -0.000 0.000 0.208 205 Q C 2.251 178.244 176.000 -0.011 0.000 0.991 205 Q CA 2.024 57.821 55.803 -0.012 0.000 0.867 205 Q CB -0.375 28.357 28.738 -0.011 0.000 0.911 205 Q HN 0.611 nan 8.270 nan 0.000 0.417 206 K N -0.493 119.896 120.400 -0.017 0.000 2.281 206 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 206 K C 1.140 177.545 176.600 -0.326 0.000 1.046 206 K CA 1.093 57.269 56.287 -0.185 0.000 0.938 206 K CB -0.058 32.269 32.500 -0.288 0.000 0.737 206 K HN 0.277 nan 8.250 nan 0.000 0.458 207 Y N -0.026 120.286 120.300 0.021 0.000 2.555 207 Y HA 0.242 4.792 4.550 -0.000 0.000 0.259 207 Y C 0.560 176.510 175.900 0.084 0.000 1.179 207 Y CA -0.365 57.790 58.100 0.091 0.000 1.230 207 Y CB 0.248 38.838 38.460 0.217 0.000 1.146 207 Y HN -0.133 nan 8.280 nan 0.000 0.526 208 L N 0.000 121.279 121.223 0.094 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.878 54.840 0.063 0.000 0.813 208 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502