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_A 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 61.206 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 4.158 123.780 119.800 -0.297 0.000 2.975 5 Q HA 0.467 4.804 4.340 -0.005 0.000 0.324 5 Q C -2.242 173.491 176.000 -0.444 0.000 0.830 5 Q CA -0.767 54.819 55.803 -0.362 0.000 0.818 5 Q CB 1.563 30.207 28.738 -0.157 0.000 1.440 5 Q HN 0.725 nan 8.270 nan 0.000 0.475 6 F N 0.771 120.695 119.950 -0.043 0.000 2.492 6 F HA 0.538 5.062 4.527 -0.005 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 2.073 41.042 39.000 -0.051 0.000 1.169 6 F HN 0.465 nan 8.300 nan 0.000 0.472 7 K N 2.526 122.981 120.400 0.091 0.000 2.270 7 K HA 0.180 4.496 4.320 -0.005 0.000 0.276 7 K C -0.412 176.111 176.600 -0.128 0.000 1.023 7 K CA -0.651 55.616 56.287 -0.034 0.000 0.955 7 K CB 0.601 33.061 32.500 -0.067 0.000 0.975 7 K HN 0.392 nan 8.250 nan 0.000 0.471 8 K N 2.558 122.892 120.400 -0.110 0.000 2.098 8 K HA 0.156 4.473 4.320 -0.005 0.000 0.257 8 K C -0.440 176.031 176.600 -0.214 0.000 0.999 8 K CA -0.213 55.999 56.287 -0.124 0.000 0.924 8 K CB 0.438 32.923 32.500 -0.025 0.000 1.028 8 K HN 0.452 nan 8.250 nan 0.000 0.466 9 Y N 0.688 120.964 120.300 -0.040 0.000 2.316 9 Y HA 0.167 4.713 4.550 -0.005 0.000 0.324 9 Y C 0.574 176.395 175.900 -0.131 0.000 1.267 9 Y CA -0.008 58.034 58.100 -0.097 0.000 1.311 9 Y CB 1.098 39.424 38.460 -0.224 0.000 1.267 9 Y HN 0.408 nan 8.280 nan 0.000 0.516 10 E N 1.600 121.836 120.200 0.059 0.000 2.272 10 E HA 0.276 4.623 4.350 -0.005 0.000 0.269 10 E C -1.665 174.942 176.600 0.012 0.000 0.877 10 E CA -1.206 55.202 56.400 0.014 0.000 0.755 10 E CB 2.340 32.068 29.700 0.048 0.000 1.192 10 E HN 0.345 nan 8.360 nan 0.000 0.422 11 L N 5.560 126.751 121.223 -0.054 0.000 2.500 11 L HA 0.193 4.530 4.340 -0.005 0.000 0.272 11 L C -2.134 174.771 176.870 0.058 0.000 1.149 11 L CA -0.972 53.814 54.840 -0.090 0.000 0.897 11 L CB 0.010 41.928 42.059 -0.234 0.000 1.178 11 L HN 0.354 nan 8.230 nan 0.000 0.473 12 P HA 0.294 nan 4.420 nan 0.000 0.274 12 P C -2.805 174.617 177.300 0.203 0.000 1.231 12 P CA -1.384 61.841 63.100 0.208 0.000 0.790 12 P CB 0.179 32.052 31.700 0.288 0.000 0.951 13 P HA 0.119 nan 4.420 nan 0.000 0.274 13 P C -0.166 177.018 177.300 -0.193 0.000 1.231 13 P CA -0.438 62.670 63.100 0.014 0.000 0.790 13 P CB 0.563 32.252 31.700 -0.020 0.000 0.951 14 L N 5.010 125.896 121.223 -0.562 0.000 2.456 14 L HA 0.137 4.474 4.340 -0.005 0.000 0.272 14 L C -1.461 175.039 176.870 -0.617 0.000 1.189 14 L CA -1.341 52.967 54.840 -0.887 0.000 0.846 14 L CB -0.281 41.054 42.059 -1.206 0.000 1.111 14 L HN 0.308 nan 8.230 nan 0.000 0.475 15 P HA 0.047 nan 4.420 nan 0.000 0.241 15 P C -1.680 175.349 177.300 -0.452 0.000 1.191 15 P CA 0.721 63.492 63.100 -0.549 0.000 0.771 15 P CB 0.077 31.506 31.700 -0.453 0.000 0.929 16 Y N -3.860 116.365 120.300 -0.125 0.000 2.764 16 Y HA 0.587 5.134 4.550 -0.005 0.000 0.331 16 Y C -0.223 175.600 175.900 -0.128 0.000 1.280 16 Y CA -2.443 55.601 58.100 -0.094 0.000 1.065 16 Y CB 0.171 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 1.432 121.933 120.400 0.169 0.000 2.276 17 K HA 0.285 4.602 4.320 -0.005 0.000 0.259 17 K C 1.201 177.871 176.600 0.117 0.000 1.001 17 K CA 0.257 56.588 56.287 0.073 0.000 0.927 17 K CB 0.524 33.056 32.500 0.054 0.000 0.969 17 K HN 0.816 nan 8.250 nan 0.000 0.490 18 I N -1.451 119.147 120.570 0.046 0.000 2.756 18 I HA -0.148 4.019 4.170 -0.005 0.000 0.262 18 I C 0.587 176.755 176.117 0.086 0.000 1.225 18 I CA 1.241 62.577 61.300 0.061 0.000 1.472 18 I CB -0.282 37.743 38.000 0.043 0.000 1.094 18 I HN 0.556 nan 8.210 nan 0.000 0.454 19 D N 1.554 121.992 120.400 0.064 0.000 2.369 19 D HA 0.149 4.786 4.640 -0.005 0.000 0.211 19 D C 1.853 178.167 176.300 0.024 0.000 1.077 19 D CA 0.573 54.603 54.000 0.049 0.000 0.842 19 D CB 0.152 40.973 40.800 0.035 0.000 0.947 19 D HN 0.349 nan 8.370 nan 0.000 0.509 20 A N 0.800 123.625 122.820 0.009 0.000 2.076 20 A HA -0.038 4.279 4.320 -0.005 0.000 0.220 20 A C 2.100 179.618 177.584 -0.111 0.000 1.160 20 A CA 0.783 52.782 52.037 -0.062 0.000 0.653 20 A CB -0.637 18.299 19.000 -0.105 0.000 0.801 20 A HN 0.351 nan 8.150 nan 0.000 0.455 21 L N -0.822 120.352 121.223 -0.081 0.000 2.592 21 L HA 0.137 4.474 4.340 -0.005 0.000 0.227 21 L C 0.608 177.548 176.870 0.117 0.000 1.127 21 L CA -0.261 54.581 54.840 0.003 0.000 0.884 21 L CB -0.248 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 1.708 121.935 120.200 0.045 0.000 2.404 22 E HA 0.004 4.351 4.350 -0.005 0.000 0.261 22 E C -1.405 175.103 176.600 -0.152 0.000 1.074 22 E CA -1.039 55.349 56.400 -0.020 0.000 0.917 22 E CB 0.761 30.448 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 -0.021 177.114 177.300 -0.275 0.000 1.281 23 P CA 0.595 63.505 63.100 -0.318 0.000 0.826 23 P CB 0.166 31.670 31.700 -0.327 0.000 1.237 24 Y N 0.722 121.113 120.300 0.152 0.000 2.263 24 Y HA 0.103 4.650 4.550 -0.005 0.000 0.292 24 Y C 1.577 177.705 175.900 0.381 0.000 1.130 24 Y CA 0.555 58.806 58.100 0.252 0.000 1.179 24 Y CB -0.051 38.517 38.460 0.180 0.000 0.998 24 Y HN -0.160 nan 8.280 nan 0.000 0.532 25 I N 0.417 121.234 120.570 0.411 0.000 2.529 25 I HA 0.158 4.325 4.170 -0.005 0.000 0.284 25 I C -0.317 175.962 176.117 0.269 0.000 1.088 25 I CA -0.948 60.611 61.300 0.433 0.000 1.062 25 I CB 1.558 39.861 38.000 0.505 0.000 1.218 25 I HN -0.076 nan 8.210 nan 0.000 0.442 26 S N 4.753 120.576 115.700 0.206 0.000 2.566 26 S HA 0.028 4.495 4.470 -0.005 0.000 0.280 26 S C 1.228 175.921 174.600 0.156 0.000 1.343 26 S CA -0.190 58.087 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 1.090 121.557 120.400 0.112 0.000 2.211 27 K HA -0.136 4.181 4.320 -0.005 0.000 0.203 27 K C 0.810 177.488 176.600 0.130 0.000 1.050 27 K CA 1.451 57.806 56.287 0.115 0.000 0.945 27 K CB -0.366 32.179 32.500 0.076 0.000 0.732 27 K HN 0.587 nan 8.250 nan 0.000 0.451 28 D N 1.544 122.015 120.400 0.118 0.000 2.117 28 D HA -0.108 4.529 4.640 -0.005 0.000 0.197 28 D C 2.068 178.470 176.300 0.171 0.000 0.987 28 D CA 1.165 55.236 54.000 0.120 0.000 0.829 28 D CB -0.099 40.757 40.800 0.093 0.000 0.961 28 D HN 0.298 nan 8.370 nan 0.000 0.460 29 I N 1.098 121.793 120.570 0.208 0.000 2.163 29 I HA -0.228 3.939 4.170 -0.005 0.000 0.240 29 I C 2.362 178.717 176.117 0.396 0.000 1.081 29 I CA 0.549 62.019 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 -0.052 nan 8.210 nan 0.000 0.407 30 I N 0.719 121.519 120.570 0.383 0.000 2.194 30 I HA -0.340 3.827 4.170 -0.005 0.000 0.246 30 I C 2.349 178.642 176.117 0.294 0.000 1.093 30 I CA 1.723 63.253 61.300 0.383 0.000 1.355 30 I CB -1.485 36.667 38.000 0.254 0.000 1.046 30 I HN 0.344 nan 8.210 nan 0.000 0.413 31 D N 0.853 121.385 120.400 0.220 0.000 2.103 31 D HA -0.179 4.458 4.640 -0.005 0.000 0.190 31 D C 2.271 178.699 176.300 0.213 0.000 0.997 31 D CA 1.598 55.706 54.000 0.179 0.000 0.833 31 D CB -0.149 40.728 40.800 0.128 0.000 0.961 31 D HN 0.123 nan 8.370 nan 0.000 0.447 32 V N -0.301 119.749 119.914 0.226 0.000 2.719 32 V HA -0.120 3.997 4.120 -0.005 0.000 0.252 32 V C 2.259 178.565 176.094 0.353 0.000 1.065 32 V CA 2.081 64.500 62.300 0.197 0.000 1.086 32 V CB -0.553 31.359 31.823 0.148 0.000 0.700 32 V HN 0.364 nan 8.190 nan 0.000 0.467 33 H N -2.032 117.280 119.070 0.403 0.000 2.353 33 H HA -0.213 4.340 4.556 -0.005 0.000 0.300 33 H C 2.095 177.814 175.328 0.650 0.000 1.090 33 H CA 2.223 58.627 56.048 0.593 0.000 1.327 33 H CB 0.073 30.292 29.762 0.762 0.000 1.383 33 H HN 0.634 nan 8.280 nan 0.000 0.508 34 Y N 0.910 121.460 120.300 0.417 0.000 2.205 34 Y HA -0.040 4.508 4.550 -0.005 0.000 0.292 34 Y C 2.132 178.114 175.900 0.137 0.000 1.119 34 Y CA 1.054 59.274 58.100 0.200 0.000 1.117 34 Y CB -0.295 37.981 38.460 -0.306 0.000 1.037 34 Y HN 0.144 nan 8.280 nan 0.000 0.510 35 N N 0.161 118.853 118.700 -0.013 0.000 2.396 35 N HA -0.052 4.685 4.740 -0.005 0.000 0.180 35 N C 1.585 177.015 175.510 -0.134 0.000 1.028 35 N CA 1.181 54.140 53.050 -0.153 0.000 0.893 35 N CB -0.146 38.338 38.487 -0.005 0.000 0.967 35 N HN 0.578 nan 8.380 nan 0.000 0.440 36 G N 0.196 108.952 108.800 -0.074 0.000 2.760 36 G HA2 -0.052 3.905 3.960 -0.005 0.000 0.214 36 G HA3 -0.052 3.905 3.960 -0.005 0.000 0.214 36 G C 1.240 175.963 174.900 -0.295 0.000 1.212 36 G CA -0.023 44.957 45.100 -0.200 0.000 0.858 36 G HN 0.238 nan 8.290 nan 0.000 0.611 37 H N -0.089 118.906 119.070 -0.125 0.000 2.270 37 H HA -0.080 4.473 4.556 -0.005 0.000 0.299 37 H C 2.197 177.337 175.328 -0.314 0.000 1.077 37 H CA 1.737 57.604 56.048 -0.301 0.000 1.294 37 H CB -0.621 28.980 29.762 -0.268 0.000 1.371 37 H HN 0.505 nan 8.280 nan 0.000 0.491 38 H N 0.921 120.007 119.070 0.026 0.000 2.321 38 H HA -0.120 4.433 4.556 -0.005 0.000 0.300 38 H C 2.546 177.863 175.328 -0.018 0.000 1.087 38 H CA 1.432 57.544 56.048 0.107 0.000 1.319 38 H CB 0.258 30.231 29.762 0.352 0.000 1.379 38 H HN 0.148 nan 8.280 nan 0.000 0.501 39 K N 0.015 120.364 120.400 -0.085 0.000 2.103 39 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 39 K C 2.349 178.856 176.600 -0.155 0.000 1.048 39 K CA 1.273 57.445 56.287 -0.192 0.000 0.930 39 K CB -0.306 32.041 32.500 -0.254 0.000 0.716 39 K HN 0.396 nan 8.250 nan 0.000 0.444 40 G N 0.133 108.780 108.800 -0.254 0.000 2.432 40 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.219 40 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.219 40 G C 1.107 175.833 174.900 -0.290 0.000 1.135 40 G CA 0.604 45.509 45.100 -0.324 0.000 0.767 40 G HN 0.241 nan 8.290 nan 0.000 0.550 41 F N 0.542 120.468 119.950 -0.039 0.000 2.163 41 F HA 0.033 4.557 4.527 -0.005 0.000 0.297 41 F C 2.799 178.561 175.800 -0.064 0.000 1.094 41 F CA 0.299 58.258 58.000 -0.069 0.000 1.290 41 F CB -0.769 38.156 39.000 -0.126 0.000 1.017 41 F HN -0.033 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 3.792 4.120 -0.005 0.000 0.246 42 V C 1.918 178.005 176.094 -0.012 0.000 1.049 42 V CA 2.296 64.560 62.300 -0.058 0.000 1.024 42 V CB -0.939 30.800 31.823 -0.139 0.000 0.648 42 V HN 0.384 nan 8.190 nan 0.000 0.447 43 N N 0.298 118.984 118.700 -0.023 0.000 2.120 43 N HA -0.129 4.608 4.740 -0.005 0.000 0.188 43 N C 1.953 177.475 175.510 0.021 0.000 1.024 43 N CA 1.174 54.216 53.050 -0.013 0.000 0.852 43 N CB -0.405 38.056 38.487 -0.044 0.000 1.003 43 N HN 0.537 nan 8.380 nan 0.000 0.424 44 G N 0.804 109.625 108.800 0.035 0.000 2.418 44 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.217 44 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.217 44 G C 1.589 176.547 174.900 0.097 0.000 1.158 44 G CA 0.879 46.028 45.100 0.081 0.000 0.771 44 G HN 0.372 nan 8.290 nan 0.000 0.545 45 A N 1.354 124.229 122.820 0.090 0.000 1.877 45 A HA -0.092 4.225 4.320 -0.005 0.000 0.216 45 A C 2.307 179.967 177.584 0.128 0.000 1.186 45 A CA 1.891 53.983 52.037 0.091 0.000 0.620 45 A CB -0.474 18.536 19.000 0.017 0.000 0.822 45 A HN 0.339 nan 8.150 nan 0.000 0.443 46 N N 0.609 119.384 118.700 0.124 0.000 2.120 46 N HA -0.150 4.587 4.740 -0.005 0.000 0.188 46 N C 2.129 177.685 175.510 0.077 0.000 1.024 46 N CA 1.945 55.059 53.050 0.108 0.000 0.852 46 N CB -0.571 37.961 38.487 0.075 0.000 1.003 46 N HN 0.654 nan 8.380 nan 0.000 0.424 47 S N 0.842 116.578 115.700 0.061 0.000 2.382 47 S HA -0.023 4.444 4.470 -0.005 0.000 0.228 47 S C 2.130 176.765 174.600 0.057 0.000 1.027 47 S CA 0.624 58.853 58.200 0.050 0.000 0.991 47 S CB -0.662 62.562 63.200 0.040 0.000 0.823 47 S HN 0.231 nan 8.310 nan 0.000 0.469 48 L N 0.542 121.804 121.223 0.065 0.000 2.141 48 L HA 0.052 4.389 4.340 -0.005 0.000 0.209 48 L C 2.630 179.535 176.870 0.058 0.000 1.094 48 L CA 0.865 55.739 54.840 0.058 0.000 0.763 48 L CB -0.518 41.577 42.059 0.059 0.000 0.908 48 L HN 0.317 nan 8.230 nan 0.000 0.437 49 L N -0.496 120.771 121.223 0.075 0.000 2.046 49 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 49 L C 2.509 179.475 176.870 0.160 0.000 1.077 49 L CA 1.329 56.232 54.840 0.105 0.000 0.747 49 L CB -0.414 41.715 42.059 0.117 0.000 0.896 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 E N -0.299 119.964 120.200 0.104 0.000 2.085 50 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 50 E C 2.270 178.904 176.600 0.056 0.000 0.994 50 E CA 1.136 57.581 56.400 0.075 0.000 0.801 50 E CB -0.066 29.662 29.700 0.047 0.000 0.743 50 E HN 0.307 nan 8.360 nan 0.000 0.453 51 R N 0.525 121.054 120.500 0.048 0.000 2.075 51 R HA -0.130 4.207 4.340 -0.005 0.000 0.232 51 R C 2.353 178.653 176.300 0.001 0.000 1.126 51 R CA 0.772 56.884 56.100 0.021 0.000 0.963 51 R CB -0.168 30.148 30.300 0.025 0.000 0.858 51 R HN 0.117 nan 8.270 nan 0.000 0.435 52 L N 1.595 122.844 121.223 0.043 0.000 2.131 52 L HA -0.116 4.221 4.340 -0.005 0.000 0.210 52 L C 1.540 178.477 176.870 0.111 0.000 1.092 52 L CA 1.808 56.683 54.840 0.058 0.000 0.759 52 L CB -0.312 41.808 42.059 0.101 0.000 0.903 52 L HN 0.223 nan 8.230 nan 0.000 0.435 53 E N -0.548 119.740 120.200 0.146 0.000 2.077 53 E HA -0.248 4.099 4.350 -0.005 0.000 0.193 53 E C 2.097 178.671 176.600 -0.044 0.000 0.989 53 E CA 1.370 57.784 56.400 0.023 0.000 0.800 53 E CB -0.134 29.558 29.700 -0.013 0.000 0.746 53 E HN 0.507 nan 8.360 nan 0.000 0.452 54 K N 0.481 120.857 120.400 -0.039 0.000 2.147 54 K HA -0.100 4.217 4.320 -0.005 0.000 0.205 54 K C 2.166 178.699 176.600 -0.111 0.000 1.049 54 K CA 0.884 57.134 56.287 -0.061 0.000 0.936 54 K CB 0.011 32.486 32.500 -0.042 0.000 0.722 54 K HN -0.011 nan 8.250 nan 0.000 0.446 55 V N 0.878 120.679 119.914 -0.188 0.000 2.307 55 V HA -0.213 3.904 4.120 -0.005 0.000 0.245 55 V C 2.247 178.234 176.094 -0.179 0.000 1.045 55 V CA 1.425 63.515 62.300 -0.351 0.000 1.024 55 V CB -0.247 31.222 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 -0.101 0.000 2.295 56 V HA -0.280 3.836 4.120 -0.005 0.000 0.246 56 V C 2.353 178.409 176.094 -0.063 0.000 1.049 56 V CA 2.118 64.383 62.300 -0.059 0.000 1.024 56 V CB -0.682 31.110 31.823 -0.051 0.000 0.648 56 V HN 0.508 nan 8.190 nan 0.000 0.447 57 K N -0.364 119.992 120.400 -0.074 0.000 2.288 57 K HA 0.107 4.424 4.320 -0.005 0.000 0.201 57 K C 1.509 178.086 176.600 -0.039 0.000 1.048 57 K CA 0.846 57.097 56.287 -0.060 0.000 0.956 57 K CB -0.066 32.395 32.500 -0.064 0.000 0.746 57 K HN 0.605 nan 8.250 nan 0.000 0.461 58 G N 1.137 109.913 108.800 -0.039 0.000 2.157 58 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.239 58 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.239 58 G C 0.365 175.264 174.900 -0.002 0.000 0.982 58 G CA 0.384 45.477 45.100 -0.012 0.000 0.650 58 G HN 0.260 nan 8.290 nan 0.000 0.527 59 D N -0.042 120.348 120.400 -0.017 0.000 2.264 59 D HA 0.044 4.681 4.640 -0.005 0.000 0.208 59 D C 1.324 177.631 176.300 0.012 0.000 0.966 59 D CA 0.728 54.725 54.000 -0.005 0.000 0.864 59 D CB 0.262 41.053 40.800 -0.014 0.000 0.933 59 D HN 0.446 nan 8.370 nan 0.000 0.499 60 L N 2.512 123.738 121.223 0.006 0.000 2.295 60 L HA 0.190 4.527 4.340 -0.005 0.000 0.281 60 L C 0.518 177.471 176.870 0.139 0.000 1.018 60 L CA -0.653 54.222 54.840 0.060 0.000 0.841 60 L CB 1.341 43.400 42.059 0.001 0.000 1.218 60 L HN -0.090 nan 8.230 nan 0.000 0.424 61 Q N 1.414 121.314 119.800 0.167 0.000 2.185 61 Q HA 0.359 4.696 4.340 -0.005 0.000 0.225 61 Q C -0.330 175.816 176.000 0.243 0.000 0.983 61 Q CA -0.838 55.078 55.803 0.189 0.000 0.950 61 Q CB 0.424 29.220 28.738 0.096 0.000 1.176 61 Q HN 0.382 nan 8.270 nan 0.000 0.510 62 T N 0.684 115.329 114.554 0.152 0.000 2.891 62 T HA 0.227 4.574 4.350 -0.005 0.000 0.296 62 T C 1.053 175.709 174.700 -0.073 0.000 1.025 62 T CA 1.293 63.389 62.100 -0.007 0.000 1.149 62 T CB -0.346 68.518 68.868 -0.006 0.000 1.007 62 T HN 0.923 nan 8.240 nan 0.000 0.528 63 G N 3.027 111.698 108.800 -0.215 0.000 2.175 63 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.244 63 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.244 63 G C 0.430 175.279 174.900 -0.086 0.000 0.982 63 G CA 0.226 45.241 45.100 -0.142 0.000 0.641 63 G HN 0.705 nan 8.290 nan 0.000 0.527 64 Q N -0.994 118.785 119.800 -0.034 0.000 2.172 64 Q HA 0.479 4.816 4.340 -0.005 0.000 0.217 64 Q C -0.101 176.026 176.000 0.211 0.000 0.832 64 Q CA 0.039 55.899 55.803 0.095 0.000 1.010 64 Q CB 0.706 29.534 28.738 0.150 0.000 1.133 64 Q HN 0.973 nan 8.270 nan 0.000 0.489 65 Y N -3.713 116.593 120.300 0.010 0.000 2.687 65 Y HA 0.363 4.910 4.550 -0.005 0.000 0.338 65 Y C -2.032 173.873 175.900 0.009 0.000 1.189 65 Y CA -1.446 56.660 58.100 0.011 0.000 1.097 65 Y CB 0.888 39.358 38.460 0.016 0.000 1.342 65 Y HN -0.209 nan 8.280 nan 0.000 0.461 66 D N 3.120 123.585 120.400 0.107 0.000 2.446 66 D HA 0.183 4.820 4.640 -0.005 0.000 0.251 66 D C 0.637 177.026 176.300 0.149 0.000 1.137 66 D CA -0.286 53.728 54.000 0.024 0.000 0.890 66 D CB 2.466 43.268 40.800 0.005 0.000 1.071 66 D HN 0.692 nan 8.370 nan 0.000 0.528 67 I N 2.024 122.726 120.570 0.219 0.000 2.185 67 I HA -0.333 3.834 4.170 -0.005 0.000 0.246 67 I C 2.146 178.322 176.117 0.098 0.000 1.088 67 I CA 1.900 63.334 61.300 0.224 0.000 1.347 67 I CB 0.101 38.244 38.000 0.238 0.000 1.041 67 I HN 0.294 nan 8.210 nan 0.000 0.415 68 Q N 0.127 119.961 119.800 0.056 0.000 2.226 68 Q HA -0.090 4.247 4.340 -0.005 0.000 0.204 68 Q C 2.226 178.231 176.000 0.009 0.000 0.975 68 Q CA 1.459 57.275 55.803 0.020 0.000 0.866 68 Q CB -0.753 27.991 28.738 0.008 0.000 0.915 68 Q HN 0.677 nan 8.270 nan 0.000 0.440 69 G N 0.378 109.194 108.800 0.026 0.000 2.403 69 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.216 69 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.216 69 G C 1.566 176.478 174.900 0.020 0.000 1.154 69 G CA 0.306 45.416 45.100 0.017 0.000 0.784 69 G HN 0.287 nan 8.290 nan 0.000 0.538 70 I N 0.710 121.306 120.570 0.043 0.000 2.193 70 I HA -0.083 4.084 4.170 -0.005 0.000 0.240 70 I C 2.538 178.656 176.117 0.002 0.000 1.084 70 I CA 0.464 61.784 61.300 0.034 0.000 1.365 70 I CB -0.131 37.896 38.000 0.045 0.000 1.064 70 I HN 0.035 nan 8.210 nan 0.000 0.410 71 I N 0.731 121.298 120.570 -0.006 0.000 2.179 71 I HA -0.276 3.890 4.170 -0.005 0.000 0.242 71 I C 2.647 178.717 176.117 -0.078 0.000 1.088 71 I CA 1.630 62.908 61.300 -0.037 0.000 1.357 71 I CB -1.179 36.806 38.000 -0.026 0.000 1.051 71 I HN 0.253 nan 8.210 nan 0.000 0.409 72 R N 0.660 121.106 120.500 -0.091 0.000 2.115 72 R HA -0.063 4.274 4.340 -0.005 0.000 0.226 72 R C 2.363 178.557 176.300 -0.176 0.000 1.100 72 R CA 1.223 57.211 56.100 -0.186 0.000 0.980 72 R CB -0.410 29.791 30.300 -0.164 0.000 0.875 72 R HN 0.394 nan 8.270 nan 0.000 0.445 73 G N 0.269 109.035 108.800 -0.057 0.000 2.422 73 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.218 73 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.218 73 G C 1.319 176.272 174.900 0.088 0.000 1.140 73 G CA 0.344 45.471 45.100 0.046 0.000 0.775 73 G HN 0.215 nan 8.290 nan 0.000 0.545 74 L N -0.050 121.176 121.223 0.006 0.000 2.072 74 L HA -0.035 4.302 4.340 -0.005 0.000 0.205 74 L C 3.093 179.934 176.870 -0.048 0.000 1.079 74 L CA 1.490 56.325 54.840 -0.008 0.000 0.752 74 L CB -0.460 41.576 42.059 -0.039 0.000 0.906 74 L HN 0.266 nan 8.230 nan 0.000 0.436 75 T N -0.779 113.705 114.554 -0.116 0.000 2.867 75 T HA -0.219 4.128 4.350 -0.005 0.000 0.268 75 T C 1.636 176.281 174.700 -0.092 0.000 1.057 75 T CA 1.159 63.164 62.100 -0.158 0.000 1.136 75 T CB -0.174 68.541 68.868 -0.255 0.000 0.874 75 T HN 0.265 nan 8.240 nan 0.000 0.466 76 F N 2.458 122.260 119.950 -0.246 0.000 2.060 76 F HA 0.002 4.527 4.527 -0.005 0.000 0.295 76 F C 2.259 178.132 175.800 0.121 0.000 1.120 76 F CA 1.567 59.604 58.000 0.062 0.000 1.205 76 F CB -0.587 38.462 39.000 0.083 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 -0.008 0.000 2.142 77 N HA -0.128 4.609 4.740 -0.005 0.000 0.186 77 N C 2.149 177.544 175.510 -0.192 0.000 1.023 77 N CA 1.747 54.758 53.050 -0.063 0.000 0.852 77 N CB -0.278 38.302 38.487 0.155 0.000 0.998 77 N HN 0.372 nan 8.380 nan 0.000 0.424 78 I N 1.544 122.002 120.570 -0.186 0.000 2.179 78 I HA -0.230 3.937 4.170 -0.005 0.000 0.242 78 I C 1.918 177.856 176.117 -0.298 0.000 1.088 78 I CA 0.892 62.017 61.300 -0.292 0.000 1.357 78 I CB -0.247 37.620 38.000 -0.221 0.000 1.051 78 I HN 0.100 nan 8.210 nan 0.000 0.409 79 N N 1.071 119.609 118.700 -0.270 0.000 2.188 79 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 79 N C 1.909 177.084 175.510 -0.558 0.000 1.018 79 N CA 1.508 54.385 53.050 -0.289 0.000 0.858 79 N CB -0.434 37.986 38.487 -0.111 0.000 0.989 79 N HN 0.417 nan 8.380 nan 0.000 0.426 80 G N 0.150 108.413 108.800 -0.895 0.000 2.440 80 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.218 80 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.218 80 G C 1.476 175.796 174.900 -0.967 0.000 1.154 80 G CA 1.434 45.449 45.100 -1.809 0.000 0.767 80 G HN 0.450 nan 8.290 nan 0.000 0.552 81 H N 0.759 119.491 119.070 -0.563 0.000 2.284 81 H HA 0.109 4.662 4.556 -0.005 0.000 0.304 81 H C 2.536 177.735 175.328 -0.215 0.000 1.069 81 H CA 1.878 57.804 56.048 -0.203 0.000 1.327 81 H CB -0.252 29.442 29.762 -0.112 0.000 1.387 81 H HN 0.280 nan 8.280 nan 0.000 0.498 82 K N 0.065 120.118 120.400 -0.578 0.000 2.032 82 K HA -0.121 4.196 4.320 -0.005 0.000 0.209 82 K C 2.433 178.751 176.600 -0.469 0.000 1.048 82 K CA 1.715 57.688 56.287 -0.523 0.000 0.927 82 K CB -0.188 32.133 32.500 -0.299 0.000 0.712 82 K HN 0.287 nan 8.250 nan 0.000 0.441 83 L N -0.119 120.757 121.223 -0.578 0.000 2.083 83 L HA -0.192 4.145 4.340 -0.005 0.000 0.209 83 L C 2.256 178.661 176.870 -0.776 0.000 1.083 83 L CA 1.360 55.692 54.840 -0.846 0.000 0.752 83 L CB -0.563 40.608 42.059 -1.480 0.000 0.899 83 L HN 0.272 nan 8.230 nan 0.000 0.433 84 H N -0.461 118.207 119.070 -0.669 0.000 2.389 84 H HA -0.045 4.508 4.556 -0.005 0.000 0.299 84 H C 2.287 177.205 175.328 -0.683 0.000 1.081 84 H CA 1.255 56.894 56.048 -0.681 0.000 1.345 84 H CB -0.076 29.189 29.762 -0.827 0.000 1.393 84 H HN 0.315 nan 8.280 nan 0.000 0.520 85 A N 0.579 123.237 122.820 -0.270 0.000 1.933 85 A HA -0.124 4.193 4.320 -0.005 0.000 0.218 85 A C 2.251 179.845 177.584 0.017 0.000 1.175 85 A CA 1.262 53.367 52.037 0.112 0.000 0.628 85 A CB -0.677 18.338 19.000 0.025 0.000 0.814 85 A HN 0.346 nan 8.150 nan 0.000 0.444 86 L N -2.322 118.827 121.223 -0.124 0.000 2.072 86 L HA -0.142 4.195 4.340 -0.005 0.000 0.205 86 L C 2.567 179.425 176.870 -0.020 0.000 1.079 86 L CA 1.456 56.253 54.840 -0.071 0.000 0.752 86 L CB -0.637 41.339 42.059 -0.138 0.000 0.906 86 L HN 0.556 nan 8.230 nan 0.000 0.436 87 Y N 0.140 120.273 120.300 -0.278 0.000 2.128 87 Y HA -0.288 4.259 4.550 -0.005 0.000 0.284 87 Y C 2.210 178.073 175.900 -0.062 0.000 1.154 87 Y CA 1.377 59.338 58.100 -0.232 0.000 1.149 87 Y CB -0.690 37.502 38.460 -0.447 0.000 0.976 87 Y HN 0.080 nan 8.280 nan 0.000 0.505 88 W N 0.548 121.910 121.300 0.104 0.000 2.335 88 W HA -0.178 4.479 4.660 -0.006 0.000 0.311 88 W C 2.239 178.774 176.519 0.026 0.000 1.213 88 W CA 0.763 58.120 57.345 0.022 0.000 1.274 88 W CB -0.263 29.213 29.460 0.027 0.000 1.148 88 W HN -0.018 nan 8.180 nan 0.000 0.498 89 E N -0.069 120.269 120.200 0.231 0.000 2.347 89 E HA -0.133 4.214 4.350 -0.005 0.000 0.196 89 E C 1.347 177.997 176.600 0.083 0.000 1.008 89 E CA 0.722 57.205 56.400 0.138 0.000 0.852 89 E CB -0.679 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 -0.198 118.530 118.700 0.047 0.000 2.398 90 N HA 0.026 4.763 4.740 -0.005 0.000 0.188 90 N C 0.089 175.538 175.510 -0.101 0.000 1.122 90 N CA 0.037 53.069 53.050 -0.030 0.000 0.866 90 N CB 0.345 38.836 38.487 0.007 0.000 0.970 90 N HN 0.079 nan 8.380 nan 0.000 0.462 91 M N 0.046 119.637 119.600 -0.016 0.000 2.716 91 M HA 0.609 5.086 4.480 -0.005 0.000 0.307 91 M C -1.092 175.211 176.300 0.004 0.000 1.223 91 M CA -0.760 54.490 55.300 -0.085 0.000 0.871 91 M CB 2.557 35.107 32.600 -0.083 0.000 1.739 91 M HN -0.160 nan 8.290 nan 0.000 0.475 92 A N 1.244 123.966 122.820 -0.163 0.000 2.605 92 A HA 0.811 5.128 4.320 -0.005 0.000 0.294 92 A C -2.956 174.485 177.584 -0.238 0.000 1.062 92 A CA -1.248 50.690 52.037 -0.165 0.000 0.682 92 A CB 1.231 20.205 19.000 -0.043 0.000 1.278 92 A HN 0.481 nan 8.150 nan 0.000 0.410 93 P HA 0.049 nan 4.420 nan 0.000 0.266 93 P C 0.408 177.676 177.300 -0.053 0.000 1.193 93 P CA 0.493 63.509 63.100 -0.140 0.000 0.770 93 P CB 0.583 32.226 31.700 -0.096 0.000 0.836 94 S N 1.412 117.124 115.700 0.021 0.000 2.573 94 S HA 0.255 4.722 4.470 -0.005 0.000 0.297 94 S C 1.397 176.012 174.600 0.025 0.000 1.280 94 S CA 1.329 59.557 58.200 0.048 0.000 1.061 94 S CB -1.126 62.189 63.200 0.190 0.000 0.812 94 S HN 0.898 nan 8.310 nan 0.000 0.500 95 G N 4.672 113.478 108.800 0.011 0.000 3.700 95 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.211 95 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.211 95 G C 0.925 175.826 174.900 0.001 0.000 1.777 95 G CA 0.440 45.547 45.100 0.011 0.000 1.460 95 G HN 0.690 nan 8.290 nan 0.000 0.615 96 K N 1.679 122.076 120.400 -0.004 0.000 2.148 96 K HA 0.206 4.523 4.320 -0.005 0.000 0.204 96 K C 1.444 178.031 176.600 -0.021 0.000 1.050 96 K CA 1.372 57.656 56.287 -0.004 0.000 0.942 96 K CB -0.432 32.068 32.500 0.001 0.000 0.724 96 K HN 0.645 nan 8.250 nan 0.000 0.446 97 G N -0.653 108.115 108.800 -0.052 0.000 2.471 97 G HA2 0.523 4.480 3.960 -0.005 0.000 0.332 97 G HA3 0.523 4.480 3.960 -0.005 0.000 0.332 97 G C -0.334 174.515 174.900 -0.084 0.000 1.176 97 G CA -0.162 44.873 45.100 -0.109 0.000 0.949 97 G HN 0.471 nan 8.290 nan 0.000 0.488 98 G N -1.252 107.484 108.800 -0.107 0.000 2.698 98 G HA2 0.514 4.470 3.960 -0.005 0.000 0.225 98 G HA3 0.514 4.470 3.960 -0.005 0.000 0.225 98 G C 0.810 175.814 174.900 0.173 0.000 1.345 98 G CA 0.530 45.627 45.100 -0.005 0.000 0.871 98 G HN 2.876 nan 8.290 nan 0.000 0.540 99 G N -1.000 107.875 108.800 0.125 0.000 2.542 99 G HA2 0.199 4.156 3.960 -0.005 0.000 0.235 99 G HA3 0.199 4.156 3.960 -0.005 0.000 0.235 99 G C -0.125 174.667 174.900 -0.180 0.000 1.286 99 G CA 0.979 46.088 45.100 0.015 0.000 0.904 99 G HN 1.485 nan 8.290 nan 0.000 0.577 100 K N 1.291 121.380 120.400 -0.518 0.000 2.340 100 K HA 0.653 4.970 4.320 -0.005 0.000 0.244 100 K C -2.387 173.503 176.600 -1.183 0.000 0.973 100 K CA -1.484 54.044 56.287 -1.264 0.000 0.828 100 K CB 2.603 34.488 32.500 -1.026 0.000 1.226 100 K HN 0.514 nan 8.250 nan 0.000 0.437 101 P HA 0.198 nan 4.420 nan 0.000 0.279 101 P C -0.633 176.360 177.300 -0.511 0.000 1.252 101 P CA -0.286 62.286 63.100 -0.880 0.000 0.811 101 P CB 1.468 32.564 31.700 -1.006 0.000 1.035 102 G N -0.664 107.970 108.800 -0.277 0.000 3.217 102 G HA2 0.606 4.563 3.960 -0.005 0.000 0.213 102 G HA3 0.606 4.563 3.960 -0.005 0.000 0.213 102 G C 0.226 175.045 174.900 -0.135 0.000 1.294 102 G CA -0.277 44.707 45.100 -0.194 0.000 0.987 102 G HN 0.752 nan 8.290 nan 0.000 0.584 103 G N -0.466 108.277 108.800 -0.096 0.000 2.582 103 G HA2 0.109 4.066 3.960 -0.005 0.000 0.300 103 G HA3 0.109 4.066 3.960 -0.005 0.000 0.300 103 G C 1.567 176.424 174.900 -0.072 0.000 1.300 103 G CA 1.827 46.885 45.100 -0.070 0.000 0.959 103 G HN 1.827 nan 8.290 nan 0.000 0.548 104 A N -1.629 121.154 122.820 -0.061 0.000 1.940 104 A HA 0.107 4.424 4.320 -0.005 0.000 0.219 104 A C 2.595 180.134 177.584 -0.074 0.000 1.176 104 A CA 2.785 54.785 52.037 -0.061 0.000 0.631 104 A CB -0.385 18.576 19.000 -0.065 0.000 0.814 104 A HN 1.629 nan 8.150 nan 0.000 0.446 105 L N -0.123 121.050 121.223 -0.085 0.000 2.012 105 L HA -0.113 4.224 4.340 -0.005 0.000 0.210 105 L C 2.682 179.475 176.870 -0.128 0.000 1.073 105 L CA 2.331 57.115 54.840 -0.093 0.000 0.748 105 L CB -1.018 41.003 42.059 -0.063 0.000 0.891 105 L HN 0.353 nan 8.230 nan 0.000 0.431 106 A N -0.931 121.792 122.820 -0.162 0.000 1.902 106 A HA -0.282 4.035 4.320 -0.005 0.000 0.217 106 A C 2.106 179.631 177.584 -0.097 0.000 1.181 106 A CA 1.912 53.839 52.037 -0.183 0.000 0.623 106 A CB -1.021 17.854 19.000 -0.209 0.000 0.818 106 A HN 0.587 nan 8.150 nan 0.000 0.443 107 D N -0.245 120.114 120.400 -0.069 0.000 2.097 107 D HA -0.117 4.520 4.640 -0.005 0.000 0.195 107 D C 1.865 178.162 176.300 -0.004 0.000 0.989 107 D CA 1.227 55.208 54.000 -0.032 0.000 0.827 107 D CB -0.208 40.576 40.800 -0.027 0.000 0.966 107 D HN 0.400 nan 8.370 nan 0.000 0.456 108 L N 0.152 121.374 121.223 -0.001 0.000 2.046 108 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 108 L C 2.587 179.505 176.870 0.079 0.000 1.077 108 L CA 0.770 55.638 54.840 0.046 0.000 0.747 108 L CB -0.388 41.707 42.059 0.060 0.000 0.896 108 L HN 0.198 nan 8.230 nan 0.000 0.432 109 I N -0.042 120.547 120.570 0.031 0.000 2.226 109 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 109 I C 2.174 178.390 176.117 0.165 0.000 1.100 109 I CA 1.121 62.465 61.300 0.074 0.000 1.374 109 I CB -0.393 37.522 38.000 -0.142 0.000 1.057 109 I HN 0.381 nan 8.210 nan 0.000 0.413 110 N N 1.089 119.835 118.700 0.077 0.000 2.188 110 N HA -0.143 4.594 4.740 -0.005 0.000 0.184 110 N C 1.740 177.293 175.510 0.073 0.000 1.018 110 N CA 1.189 54.284 53.050 0.076 0.000 0.858 110 N CB -0.196 38.309 38.487 0.029 0.000 0.989 110 N HN 0.382 nan 8.380 nan 0.000 0.426 111 K N 0.708 121.142 120.400 0.057 0.000 2.148 111 K HA -0.033 4.284 4.320 -0.005 0.000 0.204 111 K C 1.809 178.418 176.600 0.015 0.000 1.050 111 K CA 0.965 57.273 56.287 0.035 0.000 0.942 111 K CB 0.049 32.568 32.500 0.031 0.000 0.724 111 K HN 0.304 nan 8.250 nan 0.000 0.446 112 Q N -1.347 118.468 119.800 0.025 0.000 2.373 112 Q HA 0.018 4.355 4.340 -0.005 0.000 0.210 112 Q C 0.571 176.376 176.000 -0.326 0.000 0.913 112 Q CA 0.699 56.418 55.803 -0.140 0.000 0.911 112 Q CB 0.509 29.155 28.738 -0.154 0.000 1.040 112 Q HN 0.345 nan 8.270 nan 0.000 0.521 113 Y N -1.711 118.640 120.300 0.085 0.000 2.527 113 Y HA 0.328 4.874 4.550 -0.006 0.000 0.247 113 Y C 1.400 177.342 175.900 0.069 0.000 1.138 113 Y CA 0.222 58.387 58.100 0.108 0.000 1.228 113 Y CB 1.411 39.993 38.460 0.203 0.000 1.252 113 Y HN 0.154 nan 8.280 nan 0.000 0.531 114 G N 0.716 109.608 108.800 0.152 0.000 2.498 114 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.229 114 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.229 114 G C 0.330 175.285 174.900 0.091 0.000 1.156 114 G CA 0.372 45.529 45.100 0.094 0.000 0.680 114 G HN 0.777 nan 8.290 nan 0.000 0.512 115 S N -1.625 114.151 115.700 0.127 0.000 2.595 115 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 115 S C 0.201 174.876 174.600 0.126 0.000 1.145 115 S CA 0.377 58.635 58.200 0.098 0.000 0.825 115 S CB 0.850 64.082 63.200 0.053 0.000 1.107 115 S HN 1.375 nan 8.310 nan 0.000 0.461 116 F N 1.749 121.668 119.950 -0.050 0.000 2.134 116 F HA 0.013 4.537 4.527 -0.004 0.000 0.299 116 F C 1.688 177.452 175.800 -0.060 0.000 1.097 116 F CA 2.132 60.080 58.000 -0.086 0.000 1.264 116 F CB -0.557 38.312 39.000 -0.219 0.000 1.001 116 F HN 0.695 nan 8.300 nan 0.000 0.479 117 D N 0.180 120.447 120.400 -0.222 0.000 2.104 117 D HA -0.209 4.428 4.640 -0.005 0.000 0.194 117 D C 2.328 178.452 176.300 -0.293 0.000 0.994 117 D CA 1.351 55.154 54.000 -0.328 0.000 0.830 117 D CB -0.344 40.371 40.800 -0.142 0.000 0.959 117 D HN 0.131 nan 8.370 nan 0.000 0.452 118 R N 0.201 120.627 120.500 -0.122 0.000 2.073 118 R HA -0.105 4.232 4.340 -0.005 0.000 0.234 118 R C 2.150 178.405 176.300 -0.073 0.000 1.134 118 R CA 0.949 57.020 56.100 -0.048 0.000 0.952 118 R CB -1.300 29.041 30.300 0.068 0.000 0.850 118 R HN 0.215 nan 8.270 nan 0.000 0.433 119 F N 1.420 121.243 119.950 -0.213 0.000 2.091 119 F HA -0.211 4.313 4.527 -0.004 0.000 0.299 119 F C 1.876 177.469 175.800 -0.344 0.000 1.103 119 F CA 1.990 59.763 58.000 -0.379 0.000 1.228 119 F CB -0.326 38.369 39.000 -0.508 0.000 0.984 119 F HN 0.011 nan 8.300 nan 0.000 0.477 120 K N -0.145 119.769 120.400 -0.810 0.000 2.074 120 K HA -0.253 4.064 4.320 -0.005 0.000 0.209 120 K C 2.201 178.476 176.600 -0.541 0.000 1.048 120 K CA 2.098 57.764 56.287 -1.034 0.000 0.926 120 K CB -0.276 31.391 32.500 -1.388 0.000 0.713 120 K HN 0.498 nan 8.250 nan 0.000 0.444 121 Q N -0.052 119.514 119.800 -0.391 0.000 2.020 121 Q HA -0.160 4.177 4.340 -0.005 0.000 0.202 121 Q C 2.145 178.066 176.000 -0.132 0.000 0.982 121 Q CA 1.651 57.331 55.803 -0.206 0.000 0.838 121 Q CB -0.108 28.541 28.738 -0.149 0.000 0.899 121 Q HN 0.126 nan 8.270 nan 0.000 0.423 122 V N 0.454 120.288 119.914 -0.133 0.000 2.407 122 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 122 V C 1.910 177.951 176.094 -0.090 0.000 1.055 122 V CA 1.698 63.961 62.300 -0.061 0.000 1.049 122 V CB -0.582 31.277 31.823 0.060 0.000 0.662 122 V HN 0.286 nan 8.190 nan 0.000 0.455 123 F N 1.230 120.966 119.950 -0.357 0.000 2.146 123 F HA -0.168 4.357 4.527 -0.004 0.000 0.298 123 F C 2.484 178.249 175.800 -0.057 0.000 1.096 123 F CA 2.136 59.982 58.000 -0.257 0.000 1.275 123 F CB -0.469 38.292 39.000 -0.398 0.000 1.008 123 F HN 0.087 nan 8.300 nan 0.000 0.480 124 T N -0.280 114.385 114.554 0.185 0.000 2.746 124 T HA -0.243 4.104 4.350 -0.005 0.000 0.267 124 T C 1.875 176.542 174.700 -0.056 0.000 1.039 124 T CA 1.652 63.842 62.100 0.150 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 0.360 120.517 120.200 -0.072 0.000 2.077 125 E HA -0.157 4.189 4.350 -0.005 0.000 0.193 125 E C 2.089 178.608 176.600 -0.135 0.000 0.989 125 E CA 1.422 57.770 56.400 -0.088 0.000 0.800 125 E CB -0.057 29.605 29.700 -0.065 0.000 0.746 125 E HN 0.394 nan 8.360 nan 0.000 0.452 126 T N 0.566 115.007 114.554 -0.188 0.000 2.777 126 T HA -0.058 4.289 4.350 -0.005 0.000 0.266 126 T C 1.851 176.365 174.700 -0.311 0.000 1.040 126 T CA 1.123 63.086 62.100 -0.229 0.000 1.141 126 T CB -0.230 68.486 68.868 -0.252 0.000 0.868 126 T HN 0.323 nan 8.240 nan 0.000 0.444 127 A N 2.534 125.090 122.820 -0.440 0.000 1.902 127 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 127 A C 2.202 179.615 177.584 -0.285 0.000 1.181 127 A CA 1.372 53.140 52.037 -0.449 0.000 0.623 127 A CB -0.549 18.130 19.000 -0.537 0.000 0.818 127 A HN 0.380 nan 8.150 nan 0.000 0.443 128 N N 0.381 118.951 118.700 -0.216 0.000 2.459 128 N HA -0.098 4.639 4.740 -0.005 0.000 0.181 128 N C 1.799 177.227 175.510 -0.137 0.000 1.046 128 N CA 1.413 54.366 53.050 -0.163 0.000 0.904 128 N CB -0.262 38.152 38.487 -0.122 0.000 0.964 128 N HN 0.654 nan 8.380 nan 0.000 0.444 129 S N 0.150 115.767 115.700 -0.138 0.000 2.522 129 S HA 0.014 4.481 4.470 -0.005 0.000 0.227 129 S C 0.842 175.377 174.600 -0.110 0.000 0.986 129 S CA -0.327 57.808 58.200 -0.108 0.000 0.929 129 S CB -0.347 62.796 63.200 -0.095 0.000 0.769 129 S HN 0.185 nan 8.310 nan 0.000 0.529 130 L N 4.731 125.871 121.223 -0.139 0.000 2.615 130 L HA 0.278 4.615 4.340 -0.005 0.000 0.271 130 L C -2.398 174.400 176.870 -0.120 0.000 1.183 130 L CA -1.463 53.296 54.840 -0.134 0.000 0.933 130 L CB -0.217 41.740 42.059 -0.170 0.000 1.199 130 L HN 0.063 nan 8.230 nan 0.000 0.487 131 P HA 0.365 nan 4.420 nan 0.000 0.280 131 P C 0.239 177.467 177.300 -0.120 0.000 1.386 131 P CA 0.490 63.534 63.100 -0.094 0.000 0.899 131 P CB 0.478 32.135 31.700 -0.072 0.000 1.098 132 G N 3.391 112.108 108.800 -0.137 0.000 2.548 132 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.208 132 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.208 132 G C -0.356 174.378 174.900 -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 -1.192 113.100 114.554 -0.437 0.000 2.913 133 T HA 0.880 5.227 4.350 -0.005 0.000 0.287 133 T C 0.953 175.239 174.700 -0.689 0.000 1.008 133 T CA 0.877 62.527 62.100 -0.749 0.000 1.067 133 T CB 1.648 69.692 68.868 -1.373 0.000 0.996 133 T HN 2.668 nan 8.240 nan 0.000 0.513 134 G N 0.284 108.709 108.800 -0.624 0.000 2.513 134 G HA2 0.397 4.354 3.960 -0.005 0.000 0.182 134 G HA3 0.397 4.354 3.960 -0.005 0.000 0.182 134 G C -2.352 172.371 174.900 -0.294 0.000 1.190 134 G CA -0.910 44.100 45.100 -0.150 0.000 0.987 134 G HN 0.769 nan 8.290 nan 0.000 0.479 135 W N -0.324 120.914 121.300 -0.103 0.000 3.062 135 W HA 0.805 5.462 4.660 -0.005 0.000 0.336 135 W C -0.124 176.098 176.519 -0.496 0.000 1.224 135 W CA -0.229 56.929 57.345 -0.311 0.000 1.159 135 W CB 2.080 31.313 29.460 -0.378 0.000 1.454 135 W HN 1.128 nan 8.180 nan 0.000 0.569 136 A N 1.668 124.308 122.820 -0.301 0.000 2.343 136 A HA 0.879 5.196 4.320 -0.005 0.000 0.308 136 A C -1.083 176.325 177.584 -0.293 0.000 1.092 136 A CA -0.725 51.046 52.037 -0.444 0.000 0.751 136 A CB 0.913 19.533 19.000 -0.632 0.000 1.203 136 A HN 1.107 nan 8.150 nan 0.000 0.452 137 V N 0.197 119.903 119.914 -0.347 0.000 3.130 137 V HA 0.886 5.003 4.120 -0.005 0.000 0.310 137 V C -1.216 174.907 176.094 0.049 0.000 1.158 137 V CA -0.988 61.173 62.300 -0.233 0.000 1.029 137 V CB 1.766 33.130 31.823 -0.765 0.000 1.057 137 V HN 1.062 nan 8.190 nan 0.000 0.436 138 L N 2.781 124.048 121.223 0.073 0.000 2.319 138 L HA 0.701 5.038 4.340 -0.005 0.000 0.281 138 L C -1.154 175.764 176.870 0.081 0.000 1.005 138 L CA -0.214 54.750 54.840 0.207 0.000 0.828 138 L CB 1.022 43.236 42.059 0.258 0.000 1.227 138 L HN 0.746 nan 8.230 nan 0.000 0.415 139 Y N 3.788 124.191 120.300 0.172 0.000 2.403 139 Y HA 0.382 4.928 4.550 -0.006 0.000 0.323 139 Y C -0.787 175.203 175.900 0.151 0.000 1.226 139 Y CA 0.037 58.207 58.100 0.117 0.000 1.235 139 Y CB 1.227 39.737 38.460 0.084 0.000 1.248 139 Y HN 0.537 nan 8.280 nan 0.000 0.489 140 Y N 2.398 122.809 120.300 0.185 0.000 2.388 140 Y HA 0.298 4.845 4.550 -0.004 0.000 0.328 140 Y C -0.868 175.047 175.900 0.025 0.000 0.963 140 Y CA -1.840 56.303 58.100 0.073 0.000 1.240 140 Y CB 0.468 38.919 38.460 -0.015 0.000 1.118 140 Y HN 0.559 nan 8.280 nan 0.000 0.484 141 D N 3.811 123.920 120.400 -0.484 0.000 2.338 141 D HA 0.047 4.684 4.640 -0.005 0.000 0.255 141 D C 1.171 177.047 176.300 -0.706 0.000 1.237 141 D CA 0.387 54.123 54.000 -0.440 0.000 0.883 141 D CB 1.209 41.860 40.800 -0.249 0.000 1.087 141 D HN 0.719 nan 8.370 nan 0.000 0.485 142 T N 0.576 114.846 114.554 -0.473 0.000 3.051 142 T HA -0.133 4.214 4.350 -0.005 0.000 0.269 142 T C 1.389 176.001 174.700 -0.146 0.000 1.127 142 T CA 0.876 62.815 62.100 -0.269 0.000 1.107 142 T CB 0.039 68.918 68.868 0.019 0.000 0.898 142 T HN 0.553 nan 8.240 nan 0.000 0.517 143 E N 1.629 121.737 120.200 -0.153 0.000 2.042 143 E HA -0.101 4.246 4.350 -0.005 0.000 0.189 143 E C 2.285 178.838 176.600 -0.079 0.000 0.974 143 E CA 1.215 57.565 56.400 -0.084 0.000 0.806 143 E CB 0.012 29.668 29.700 -0.073 0.000 0.769 143 E HN 0.681 nan 8.360 nan 0.000 0.451 144 S N -1.428 114.204 115.700 -0.112 0.000 2.486 144 S HA 0.221 4.688 4.470 -0.005 0.000 0.220 144 S C 1.542 176.098 174.600 -0.073 0.000 1.011 144 S CA 0.587 58.743 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 1.560 110.251 108.800 -0.182 0.000 2.157 145 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.248 145 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.248 145 G C -0.306 174.588 174.900 -0.011 0.000 0.979 145 G CA -0.050 44.986 45.100 -0.107 0.000 0.650 145 G HN 0.525 nan 8.290 nan 0.000 0.529 146 N N 0.156 118.809 118.700 -0.077 0.000 2.514 146 N HA 0.435 5.172 4.740 -0.005 0.000 0.277 146 N C 0.477 176.056 175.510 0.115 0.000 1.126 146 N CA -0.222 52.850 53.050 0.037 0.000 0.978 146 N CB 1.036 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 4.481 4.340 -0.005 0.000 0.282 147 L C 0.471 177.572 176.870 0.386 0.000 1.132 147 L CA -0.445 54.602 54.840 0.344 0.000 0.923 147 L CB 0.148 42.424 42.059 0.361 0.000 1.278 147 L HN 0.321 nan 8.230 nan 0.000 0.436 148 Q N 3.387 123.385 119.800 0.330 0.000 2.294 148 Q HA 0.380 4.717 4.340 -0.005 0.000 0.257 148 Q C -0.504 175.739 176.000 0.405 0.000 0.955 148 Q CA 0.029 56.036 55.803 0.341 0.000 0.936 148 Q CB 0.953 29.846 28.738 0.258 0.000 1.188 148 Q HN 0.467 nan 8.270 nan 0.000 0.420 149 I N 4.052 124.857 120.570 0.393 0.000 2.581 149 I HA 0.320 4.487 4.170 -0.005 0.000 0.288 149 I C -0.030 176.210 176.117 0.205 0.000 1.047 149 I CA -0.397 61.102 61.300 0.333 0.000 1.374 149 I CB 0.887 39.081 38.000 0.322 0.000 1.423 149 I HN 0.690 nan 8.210 nan 0.000 0.549 150 M N 5.058 124.701 119.600 0.073 0.000 2.471 150 M HA 0.337 4.814 4.480 -0.005 0.000 0.284 150 M C -1.213 174.999 176.300 -0.147 0.000 1.203 150 M CA -0.386 54.946 55.300 0.054 0.000 0.915 150 M CB 2.082 34.847 32.600 0.275 0.000 1.734 150 M HN 0.548 nan 8.290 nan 0.000 0.485 151 T N 0.864 115.384 114.554 -0.057 0.000 2.807 151 T HA 0.735 5.082 4.350 -0.005 0.000 0.279 151 T C -0.630 174.163 174.700 0.156 0.000 0.993 151 T CA -0.483 61.549 62.100 -0.113 0.000 0.970 151 T CB 0.542 69.340 68.868 -0.117 0.000 0.950 151 T HN 0.477 nan 8.240 nan 0.000 0.441 152 F N 0.893 120.842 119.950 -0.001 0.000 2.425 152 F HA 0.455 4.979 4.527 -0.005 0.000 0.331 152 F C 0.963 176.782 175.800 0.032 0.000 1.085 152 F CA -1.291 56.738 58.000 0.048 0.000 1.028 152 F CB 1.610 40.671 39.000 0.101 0.000 1.177 152 F HN 0.510 nan 8.300 nan 0.000 0.487 153 E N 2.331 122.635 120.200 0.175 0.000 2.151 153 E HA 0.184 4.531 4.350 -0.005 0.000 0.275 153 E C -0.236 176.323 176.600 -0.068 0.000 0.936 153 E CA -0.598 55.799 56.400 -0.005 0.000 0.777 153 E CB 1.409 31.072 29.700 -0.062 0.000 1.108 153 E HN 0.563 nan 8.360 nan 0.000 0.401 154 N N 1.120 119.773 118.700 -0.078 0.000 3.057 154 N HA -0.233 4.504 4.740 -0.005 0.000 0.194 154 N C 0.097 175.784 175.510 0.295 0.000 0.872 154 N CA 0.903 53.964 53.050 0.018 0.000 0.916 154 N CB -0.397 37.923 38.487 -0.278 0.000 0.864 154 N HN 0.671 nan 8.380 nan 0.000 0.641 155 H N -0.046 119.292 119.070 0.446 0.000 2.562 155 H HA 0.159 4.712 4.556 -0.005 0.000 0.267 155 H C 1.218 176.703 175.328 0.261 0.000 0.959 155 H CA 1.475 57.759 56.048 0.393 0.000 1.204 155 H CB -0.094 29.749 29.762 0.136 0.000 1.430 155 H HN 0.489 nan 8.280 nan 0.000 0.545 156 F N -0.375 119.728 119.950 0.255 0.000 2.729 156 F HA 0.434 4.958 4.527 -0.005 0.000 0.315 156 F C -0.044 175.696 175.800 -0.100 0.000 1.102 156 F CA -0.762 57.200 58.000 -0.063 0.000 1.204 156 F CB 0.181 39.158 39.000 -0.038 0.000 1.052 156 F HN -0.230 nan 8.300 nan 0.000 0.551 157 Q N 1.351 121.030 119.800 -0.203 0.000 2.312 157 Q HA 0.411 4.748 4.340 -0.005 0.000 0.263 157 Q C -0.329 175.693 176.000 0.037 0.000 0.995 157 Q CA -0.703 55.054 55.803 -0.076 0.000 0.853 157 Q CB 1.369 30.015 28.738 -0.154 0.000 1.300 157 Q HN 0.252 nan 8.270 nan 0.000 0.448 158 N N -0.362 118.377 118.700 0.065 0.000 2.997 158 N HA -0.152 4.585 4.740 -0.005 0.000 0.214 158 N C -0.815 174.788 175.510 0.155 0.000 0.904 158 N CA 0.710 53.839 53.050 0.132 0.000 1.021 158 N CB -1.359 37.263 38.487 0.224 0.000 1.040 158 N HN 0.692 nan 8.380 nan 0.000 0.573 159 H N 0.566 119.473 119.070 -0.271 0.000 2.913 159 H HA 0.215 4.768 4.556 -0.005 0.000 0.365 159 H C 0.684 176.014 175.328 0.002 0.000 1.155 159 H CA 0.239 56.169 56.048 -0.198 0.000 1.417 159 H CB 0.970 30.535 29.762 -0.329 0.000 1.386 159 H HN 0.073 nan 8.280 nan 0.000 0.614 160 I N 1.340 121.965 120.570 0.093 0.000 2.378 160 I HA 0.206 4.373 4.170 -0.005 0.000 0.291 160 I C 0.320 176.331 176.117 -0.177 0.000 0.992 160 I CA -0.759 60.444 61.300 -0.162 0.000 1.154 160 I CB 1.530 39.256 38.000 -0.458 0.000 1.315 160 I HN 0.614 nan 8.210 nan 0.000 0.448 161 A N 4.885 127.647 122.820 -0.097 0.000 2.567 161 A HA 0.045 4.362 4.320 -0.005 0.000 0.240 161 A C 1.121 178.657 177.584 -0.079 0.000 1.053 161 A CA 0.499 52.497 52.037 -0.064 0.000 0.755 161 A CB -0.222 18.752 19.000 -0.045 0.000 0.978 161 A HN 0.997 nan 8.150 nan 0.000 0.507 162 E N -0.688 119.495 120.200 -0.028 0.000 3.811 162 E HA -0.308 4.039 4.350 -0.005 0.000 0.301 162 E C 0.500 177.092 176.600 -0.013 0.000 0.657 162 E CA 1.458 57.856 56.400 -0.004 0.000 1.066 162 E CB -1.973 27.727 29.700 0.000 0.000 1.589 162 E HN 0.932 nan 8.360 nan 0.000 0.431 163 I N -0.369 120.142 120.570 -0.098 0.000 2.720 163 I HA 0.362 4.529 4.170 -0.005 0.000 0.287 163 I C -1.911 174.210 176.117 0.007 0.000 1.090 163 I CA -2.127 59.105 61.300 -0.115 0.000 1.384 163 I CB 0.249 38.101 38.000 -0.247 0.000 1.420 163 I HN -0.275 nan 8.210 nan 0.000 0.575 164 P HA 0.317 nan 4.420 nan 0.000 0.275 164 P C -0.693 176.706 177.300 0.165 0.000 1.227 164 P CA -0.069 63.003 63.100 -0.048 0.000 0.781 164 P CB 1.370 32.723 31.700 -0.578 0.000 0.906 165 I N 3.692 124.333 120.570 0.119 0.000 2.342 165 I HA 0.101 4.268 4.170 -0.005 0.000 0.291 165 I C 1.569 177.693 176.117 0.011 0.000 1.010 165 I CA -0.512 60.794 61.300 0.011 0.000 1.308 165 I CB 0.962 38.906 38.000 -0.094 0.000 1.400 165 I HN 0.227 nan 8.210 nan 0.000 0.488 166 I N 6.144 126.728 120.570 0.024 0.000 3.172 166 I HA 0.215 4.382 4.170 -0.005 0.000 0.278 166 I C 0.468 176.589 176.117 0.006 0.000 1.174 166 I CA 0.821 62.146 61.300 0.042 0.000 1.445 166 I CB -0.030 38.022 38.000 0.088 0.000 1.175 166 I HN 0.371 nan 8.210 nan 0.000 0.447 167 L N 1.492 122.712 121.223 -0.004 0.000 2.386 167 L HA 0.566 4.903 4.340 -0.005 0.000 0.271 167 L C -1.262 175.611 176.870 0.005 0.000 0.993 167 L CA -0.501 54.328 54.840 -0.019 0.000 0.819 167 L CB 3.268 45.306 42.059 -0.035 0.000 1.294 167 L HN -0.033 nan 8.230 nan 0.000 0.414 168 I N 4.624 125.243 120.570 0.081 0.000 2.571 168 I HA 0.396 4.563 4.170 -0.005 0.000 0.289 168 I C -1.929 174.267 176.117 0.133 0.000 1.115 168 I CA -0.670 60.660 61.300 0.050 0.000 1.045 168 I CB 2.152 40.133 38.000 -0.032 0.000 1.238 168 I HN 0.477 nan 8.210 nan 0.000 0.424 169 L N 7.704 128.858 121.223 -0.115 0.000 2.349 169 L HA 0.568 4.905 4.340 -0.005 0.000 0.278 169 L C -0.931 175.710 176.870 -0.382 0.000 0.996 169 L CA -0.066 54.456 54.840 -0.530 0.000 0.825 169 L CB 1.406 42.739 42.059 -1.209 0.000 1.243 169 L HN 0.535 nan 8.230 nan 0.000 0.412 170 D N 3.447 123.455 120.400 -0.653 0.000 2.348 170 D HA 0.137 4.774 4.640 -0.005 0.000 0.253 170 D C -0.010 175.876 176.300 -0.689 0.000 1.161 170 D CA 0.382 53.611 54.000 -1.286 0.000 0.876 170 D CB 0.974 40.704 40.800 -1.782 0.000 1.160 170 D HN 0.712 nan 8.370 nan 0.000 0.459 171 E N 2.769 122.540 120.200 -0.714 0.000 2.624 171 E HA 0.073 4.420 4.350 -0.005 0.000 0.210 171 E C -0.227 176.168 176.600 -0.342 0.000 0.997 171 E CA -0.564 55.629 56.400 -0.344 0.000 0.999 171 E CB 0.362 29.879 29.700 -0.304 0.000 1.040 171 E HN 0.355 nan 8.360 nan 0.000 0.469 172 F N 1.720 121.218 119.950 -0.754 0.000 2.410 172 F HA 0.057 4.581 4.527 -0.005 0.000 0.334 172 F C 1.755 177.061 175.800 -0.823 0.000 1.134 172 F CA 0.159 57.712 58.000 -0.746 0.000 1.227 172 F CB 0.799 39.199 39.000 -0.999 0.000 1.194 172 F HN -0.037 nan 8.300 nan 0.000 0.571 173 E N 0.345 120.188 120.200 -0.594 0.000 2.204 173 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 173 E C 1.844 177.931 176.600 -0.855 0.000 0.990 173 E CA 1.281 57.171 56.400 -0.851 0.000 0.821 173 E CB -0.328 29.078 29.700 -0.490 0.000 0.750 173 E HN 0.678 nan 8.360 nan 0.000 0.477 174 H N -0.670 118.119 119.070 -0.469 0.000 2.561 174 H HA 0.182 4.735 4.556 -0.005 0.000 0.278 174 H C 1.608 176.603 175.328 -0.555 0.000 1.014 174 H CA 0.756 56.536 56.048 -0.447 0.000 1.211 174 H CB 0.054 29.461 29.762 -0.590 0.000 1.365 174 H HN 0.102 nan 8.280 nan 0.000 0.594 175 A N 0.733 123.126 122.820 -0.711 0.000 2.169 175 A HA 0.009 4.326 4.320 -0.005 0.000 0.212 175 A C 1.266 178.672 177.584 -0.297 0.000 1.153 175 A CA 0.649 52.441 52.037 -0.409 0.000 0.756 175 A CB -0.427 18.354 19.000 -0.365 0.000 0.813 175 A HN 0.723 nan 8.150 nan 0.000 0.471 176 Y N -7.522 112.573 120.300 -0.340 0.000 2.580 176 Y HA 0.286 4.833 4.550 -0.005 0.000 0.290 176 Y C 1.396 177.336 175.900 0.067 0.000 0.981 176 Y CA -0.624 57.358 58.100 -0.196 0.000 1.120 176 Y CB -0.368 37.661 38.460 -0.718 0.000 1.415 176 Y HN -0.028 nan 8.280 nan 0.000 0.588 177 Y N 2.018 122.086 120.300 -0.387 0.000 2.069 177 Y HA -0.266 4.281 4.550 -0.005 0.000 0.278 177 Y C 2.188 178.109 175.900 0.035 0.000 1.175 177 Y CA 2.780 60.809 58.100 -0.117 0.000 1.134 177 Y CB -0.368 37.951 38.460 -0.236 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 0.149 0.000 2.189 178 L HA -0.295 4.042 4.340 -0.005 0.000 0.214 178 L C 2.458 179.342 176.870 0.023 0.000 1.097 178 L CA 2.026 56.927 54.840 0.102 0.000 0.764 178 L CB -0.406 41.720 42.059 0.112 0.000 0.900 178 L HN 0.401 nan 8.230 nan 0.000 0.436 179 Q N -1.449 118.361 119.800 0.016 0.000 2.387 179 Q HA -0.063 4.274 4.340 -0.005 0.000 0.212 179 Q C 1.533 177.360 176.000 -0.287 0.000 0.925 179 Q CA 0.465 56.177 55.803 -0.152 0.000 0.901 179 Q CB 0.229 28.841 28.738 -0.209 0.000 1.020 179 Q HN 0.466 nan 8.270 nan 0.000 0.545 180 Y N 0.295 120.620 120.300 0.041 0.000 2.458 180 Y HA 0.255 4.802 4.550 -0.005 0.000 0.256 180 Y C 0.454 176.281 175.900 -0.122 0.000 1.159 180 Y CA -0.259 57.850 58.100 0.016 0.000 1.261 180 Y CB 0.694 39.212 38.460 0.095 0.000 1.119 180 Y HN -0.011 nan 8.280 nan 0.000 0.524 181 K N 0.434 120.687 120.400 -0.245 0.000 1.867 181 K HA -0.311 4.006 4.320 -0.005 0.000 0.140 181 K C 0.731 176.943 176.600 -0.646 0.000 1.408 181 K CA 1.751 57.511 56.287 -0.879 0.000 0.461 181 K CB -1.377 30.860 32.500 -0.437 0.000 0.594 181 K HN 0.431 nan 8.250 nan 0.000 0.888 182 N N 1.348 119.875 118.700 -0.289 0.000 2.449 182 N HA -0.063 4.674 4.740 -0.005 0.000 0.191 182 N C -0.487 175.056 175.510 0.054 0.000 1.161 182 N CA 0.540 53.647 53.050 0.093 0.000 0.863 182 N CB 0.196 38.773 38.487 0.151 0.000 0.980 182 N HN 0.211 nan 8.380 nan 0.000 0.458 183 K N 1.538 121.942 120.400 0.008 0.000 2.751 183 K HA 0.107 4.424 4.320 -0.005 0.000 0.252 183 K C 1.022 177.498 176.600 -0.206 0.000 1.277 183 K CA -0.216 56.050 56.287 -0.036 0.000 1.226 183 K CB 0.264 32.791 32.500 0.044 0.000 1.658 183 K HN 0.295 nan 8.250 nan 0.000 0.303 184 R N 0.955 121.221 120.500 -0.390 0.000 2.117 184 R HA -0.213 4.124 4.340 -0.005 0.000 0.243 184 R C 1.713 177.767 176.300 -0.409 0.000 1.143 184 R CA 1.813 57.455 56.100 -0.763 0.000 0.968 184 R CB 0.033 29.971 30.300 -0.602 0.000 0.863 184 R HN 0.387 nan 8.270 nan 0.000 0.444 185 A N 0.831 123.508 122.820 -0.239 0.000 1.972 185 A HA -0.180 4.137 4.320 -0.005 0.000 0.219 185 A C 1.546 179.048 177.584 -0.138 0.000 1.169 185 A CA 1.841 53.783 52.037 -0.158 0.000 0.635 185 A CB -0.349 18.596 19.000 -0.093 0.000 0.810 185 A HN 0.378 nan 8.150 nan 0.000 0.446 186 D N -1.746 118.572 120.400 -0.135 0.000 2.149 186 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 186 D C 1.656 177.781 176.300 -0.291 0.000 0.972 186 D CA 1.466 55.419 54.000 -0.078 0.000 0.835 186 D CB -0.421 40.439 40.800 0.099 0.000 0.966 186 D HN 0.656 nan 8.370 nan 0.000 0.476 187 Y N 1.850 121.668 120.300 -0.803 0.000 2.200 187 Y HA -0.188 4.359 4.550 -0.005 0.000 0.290 187 Y C 2.059 177.733 175.900 -0.376 0.000 1.137 187 Y CA 0.994 58.482 58.100 -1.020 0.000 1.163 187 Y CB -0.477 37.378 38.460 -1.008 0.000 0.988 187 Y HN -0.223 nan 8.280 nan 0.000 0.518 188 V N 1.542 121.127 119.914 -0.549 0.000 2.343 188 V HA -0.331 3.786 4.120 -0.005 0.000 0.247 188 V C 2.188 178.212 176.094 -0.116 0.000 1.051 188 V CA 2.192 64.209 62.300 -0.472 0.000 1.036 188 V CB -0.782 30.876 31.823 -0.275 0.000 0.654 188 V HN 0.480 nan 8.190 nan 0.000 0.451 189 N N 0.617 119.330 118.700 0.021 0.000 2.120 189 N HA -0.113 4.624 4.740 -0.005 0.000 0.188 189 N C 1.904 177.552 175.510 0.230 0.000 1.024 189 N CA 1.710 54.902 53.050 0.236 0.000 0.852 189 N CB -0.482 38.093 38.487 0.147 0.000 1.003 189 N HN 0.496 nan 8.380 nan 0.000 0.424 190 A N 0.143 123.035 122.820 0.119 0.000 1.969 190 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 190 A C 2.108 179.729 177.584 0.062 0.000 1.169 190 A CA 1.110 53.271 52.037 0.207 0.000 0.635 190 A CB -1.108 18.129 19.000 0.395 0.000 0.810 190 A HN 0.543 nan 8.150 nan 0.000 0.445 191 W N -0.325 120.809 121.300 -0.276 0.000 2.342 191 W HA -0.225 4.433 4.660 -0.004 0.000 0.297 191 W C 1.644 177.962 176.519 -0.335 0.000 1.213 191 W CA 1.744 58.858 57.345 -0.384 0.000 1.251 191 W CB -0.557 28.492 29.460 -0.685 0.000 1.136 191 W HN 0.450 nan 8.180 nan 0.000 0.526 192 W N 0.990 122.117 121.300 -0.289 0.000 2.341 192 W HA -0.244 4.412 4.660 -0.005 0.000 0.283 192 W C 2.108 178.359 176.519 -0.445 0.000 1.215 192 W CA 1.296 58.377 57.345 -0.441 0.000 1.211 192 W CB -0.882 28.522 29.460 -0.093 0.000 1.131 192 W HN -0.128 nan 8.180 nan 0.000 0.552 193 N N 0.105 118.622 118.700 -0.304 0.000 2.512 193 N HA -0.082 4.655 4.740 -0.005 0.000 0.183 193 N C 1.278 176.480 175.510 -0.513 0.000 1.073 193 N CA 1.637 54.379 53.050 -0.514 0.000 0.911 193 N CB -0.034 37.737 38.487 -1.193 0.000 0.964 193 N HN 0.258 nan 8.380 nan 0.000 0.447 194 V N -3.131 116.473 119.914 -0.518 0.000 3.253 194 V HA 0.293 4.410 4.120 -0.005 0.000 0.320 194 V C 0.509 176.299 176.094 -0.506 0.000 1.442 194 V CA -0.404 61.657 62.300 -0.398 0.000 1.097 194 V CB -0.001 31.675 31.823 -0.245 0.000 1.008 194 V HN -0.273 nan 8.190 nan 0.000 0.463 195 V N 2.943 122.409 119.914 -0.746 0.000 2.585 195 V HA 0.152 4.269 4.120 -0.005 0.000 0.296 195 V C 0.863 176.510 176.094 -0.745 0.000 1.035 195 V CA 0.419 62.134 62.300 -0.976 0.000 1.084 195 V CB 0.709 31.652 31.823 -1.465 0.000 0.953 195 V HN 0.618 nan 8.190 nan 0.000 0.483 196 N N 4.313 122.685 118.700 -0.548 0.000 2.968 196 N HA 0.092 4.829 4.740 -0.005 0.000 0.271 196 N C 0.726 176.065 175.510 -0.284 0.000 1.174 196 N CA -0.022 52.848 53.050 -0.299 0.000 1.096 196 N CB 0.014 38.418 38.487 -0.138 0.000 1.403 196 N HN 0.738 nan 8.380 nan 0.000 0.522 197 W N 0.969 122.204 121.300 -0.108 0.000 2.350 197 W HA -0.137 4.521 4.660 -0.004 0.000 0.289 197 W C 1.531 177.999 176.519 -0.085 0.000 1.215 197 W CA 0.101 57.379 57.345 -0.111 0.000 1.236 197 W CB 0.276 29.641 29.460 -0.159 0.000 1.130 197 W HN 0.358 nan 8.180 nan 0.000 0.541 198 D N -0.039 120.442 120.400 0.136 0.000 2.097 198 D HA -0.152 4.485 4.640 -0.005 0.000 0.197 198 D C 2.252 178.584 176.300 0.053 0.000 0.984 198 D CA 1.852 55.897 54.000 0.074 0.000 0.826 198 D CB -0.954 39.871 40.800 0.043 0.000 0.973 198 D HN 0.090 nan 8.370 nan 0.000 0.460 199 A N 1.004 123.842 122.820 0.031 0.000 1.902 199 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 199 A C 2.298 179.904 177.584 0.037 0.000 1.181 199 A CA 2.247 54.300 52.037 0.027 0.000 0.623 199 A CB -0.752 18.256 19.000 0.013 0.000 0.818 199 A HN 0.232 nan 8.150 nan 0.000 0.443 200 A N -0.163 122.678 122.820 0.034 0.000 1.883 200 A HA -0.204 4.112 4.320 -0.005 0.000 0.217 200 A C 1.943 179.577 177.584 0.083 0.000 1.186 200 A CA 1.704 53.779 52.037 0.063 0.000 0.624 200 A CB -0.589 18.472 19.000 0.101 0.000 0.822 200 A HN 0.632 nan 8.150 nan 0.000 0.444 201 E N -0.659 119.595 120.200 0.090 0.000 2.110 201 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 201 E C 2.110 178.728 176.600 0.029 0.000 0.988 201 E CA 1.421 57.848 56.400 0.045 0.000 0.804 201 E CB -0.117 29.600 29.700 0.029 0.000 0.745 201 E HN 0.606 nan 8.360 nan 0.000 0.458 202 K N 1.279 121.702 120.400 0.038 0.000 2.026 202 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 202 K C 2.129 178.762 176.600 0.054 0.000 1.048 202 K CA 1.345 57.653 56.287 0.034 0.000 0.929 202 K CB 0.045 32.566 32.500 0.034 0.000 0.713 202 K HN -0.127 nan 8.250 nan 0.000 0.439 203 K N 0.355 120.805 120.400 0.082 0.000 2.057 203 K HA -0.161 4.156 4.320 -0.005 0.000 0.207 203 K C 2.080 178.811 176.600 0.217 0.000 1.049 203 K CA 1.247 57.626 56.287 0.153 0.000 0.931 203 K CB -0.168 32.423 32.500 0.153 0.000 0.714 203 K HN 0.077 nan 8.250 nan 0.000 0.440 204 L N 1.609 122.898 121.223 0.109 0.000 2.012 204 L HA -0.232 4.105 4.340 -0.005 0.000 0.210 204 L C 2.232 179.117 176.870 0.027 0.000 1.073 204 L CA 1.776 56.629 54.840 0.022 0.000 0.748 204 L CB -0.629 41.367 42.059 -0.106 0.000 0.891 204 L HN 0.268 nan 8.230 nan 0.000 0.431 205 Q N 0.277 120.082 119.800 0.009 0.000 2.133 205 Q HA -0.284 4.053 4.340 -0.005 0.000 0.208 205 Q C 2.251 178.245 176.000 -0.010 0.000 0.991 205 Q CA 2.034 57.831 55.803 -0.011 0.000 0.867 205 Q CB -0.379 28.352 28.738 -0.011 0.000 0.911 205 Q HN 0.611 nan 8.270 nan 0.000 0.417 206 K N -0.498 119.892 120.400 -0.016 0.000 2.281 206 K HA -0.162 4.155 4.320 -0.005 0.000 0.203 206 K C 1.146 177.553 176.600 -0.322 0.000 1.046 206 K CA 1.095 57.272 56.287 -0.183 0.000 0.938 206 K CB -0.059 32.270 32.500 -0.285 0.000 0.737 206 K HN 0.278 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 0.241 4.788 4.550 -0.006 0.000 0.259 207 Y C 0.562 176.513 175.900 0.084 0.000 1.179 207 Y CA -0.366 57.789 58.100 0.091 0.000 1.230 207 Y CB 0.248 38.839 38.460 0.217 0.000 1.146 207 Y HN -0.133 nan 8.280 nan 0.000 0.526 208 L N 0.000 121.280 121.223 0.094 0.000 2.949 208 L HA 0.000 4.337 4.340 -0.005 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