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 3d4n_1_D DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IXHMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YS 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.028 176.000 0.047 0.000 1.003 20 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 20 Q CB 0.000 28.782 28.738 0.073 0.000 1.108 21 Q N 3.484 123.308 119.800 0.040 0.000 2.293 21 Q HA 0.339 4.673 4.340 -0.010 0.000 0.263 21 Q C -2.154 173.864 176.000 0.030 0.000 1.002 21 Q CA -1.616 54.205 55.803 0.030 0.000 0.910 21 Q CB 0.378 29.131 28.738 0.025 0.000 1.185 21 Q HN 0.474 nan 8.270 nan 0.000 0.401 22 P HA 0.032 nan 4.420 nan 0.000 0.268 22 P C -0.092 177.225 177.300 0.029 0.000 1.205 22 P CA -0.144 62.974 63.100 0.029 0.000 0.771 22 P CB 0.763 32.478 31.700 0.026 0.000 0.858 23 L N 2.928 124.173 121.223 0.036 0.000 2.615 23 L HA -0.017 4.317 4.340 -0.010 0.000 0.271 23 L C 1.288 178.179 176.870 0.034 0.000 1.183 23 L CA 0.119 54.981 54.840 0.035 0.000 0.933 23 L CB -0.560 41.526 42.059 0.045 0.000 1.199 23 L HN 0.401 nan 8.230 nan 0.000 0.487 24 N N 5.493 124.207 118.700 0.025 0.000 2.739 24 N HA 0.095 4.829 4.740 -0.010 0.000 0.266 24 N C -0.733 174.791 175.510 0.023 0.000 1.168 24 N CA -0.045 53.017 53.050 0.021 0.000 1.055 24 N CB 0.028 38.523 38.487 0.013 0.000 1.393 24 N HN 0.717 nan 8.380 nan 0.000 0.514 25 E N -0.059 120.161 120.200 0.033 0.000 2.417 25 E HA 0.265 4.609 4.350 -0.010 0.000 0.280 25 E C -1.335 175.296 176.600 0.052 0.000 1.112 25 E CA -0.963 55.457 56.400 0.032 0.000 0.863 25 E CB 0.453 30.166 29.700 0.022 0.000 1.346 25 E HN -0.047 nan 8.360 nan 0.000 0.443 26 E N 0.701 120.929 120.200 0.046 0.000 2.343 26 E HA 0.224 4.568 4.350 -0.010 0.000 0.269 26 E C -0.879 175.779 176.600 0.097 0.000 1.047 26 E CA -0.377 56.066 56.400 0.073 0.000 0.874 26 E CB 0.688 30.417 29.700 0.049 0.000 1.033 26 E HN 0.403 nan 8.360 nan 0.000 0.409 27 F N 3.408 123.357 119.950 -0.001 0.000 2.471 27 F HA 0.122 4.643 4.527 -0.011 0.000 0.353 27 F C 0.557 176.355 175.800 -0.002 0.000 1.113 27 F CA 0.001 57.999 58.000 -0.004 0.000 1.262 27 F CB 0.485 39.479 39.000 -0.010 0.000 1.146 27 F HN 0.315 nan 8.300 nan 0.000 0.578 28 R N 5.092 125.001 120.500 -0.985 0.000 2.584 28 R HA 0.399 4.733 4.340 -0.010 0.000 0.276 28 R C -2.914 172.794 176.300 -0.986 0.000 1.046 28 R CA -1.871 53.796 56.100 -0.722 0.000 0.906 28 R CB 1.234 31.339 30.300 -0.325 0.000 1.215 28 R HN 0.250 nan 8.270 nan 0.000 0.449 29 P HA -0.182 nan 4.420 nan 0.000 0.217 29 P C 0.445 177.616 177.300 -0.214 0.000 1.148 29 P CA 1.211 64.127 63.100 -0.305 0.000 0.828 29 P CB 0.270 31.927 31.700 -0.071 0.000 0.783 30 E N -0.946 119.136 120.200 -0.196 0.000 2.169 30 E HA -0.218 4.126 4.350 -0.010 0.000 0.202 30 E C 1.904 178.439 176.600 -0.109 0.000 1.016 30 E CA 1.349 57.676 56.400 -0.120 0.000 0.817 30 E CB -1.080 28.556 29.700 -0.107 0.000 0.736 30 E HN 0.283 nan 8.360 nan 0.000 0.462 31 M N -0.675 118.815 119.600 -0.182 0.000 2.255 31 M HA -0.180 4.294 4.480 -0.010 0.000 0.259 31 M C 0.909 177.203 176.300 -0.010 0.000 1.071 31 M CA 0.946 56.184 55.300 -0.103 0.000 1.074 31 M CB 0.034 32.548 32.600 -0.144 0.000 1.384 31 M HN 0.081 nan 8.290 nan 0.000 0.415 32 L N -0.675 120.551 121.223 0.004 0.000 2.640 32 L HA 0.191 4.525 4.340 -0.010 0.000 0.230 32 L C 0.729 177.631 176.870 0.054 0.000 1.123 32 L CA 0.501 55.380 54.840 0.065 0.000 0.900 32 L CB -0.646 41.486 42.059 0.122 0.000 1.146 32 L HN 0.306 nan 8.230 nan 0.000 0.484 33 Q N 0.183 119.998 119.800 0.025 0.000 2.286 33 Q HA 0.310 4.644 4.340 -0.010 0.000 0.267 33 Q C 1.013 177.049 176.000 0.059 0.000 1.028 33 Q CA 0.768 56.589 55.803 0.029 0.000 0.901 33 Q CB 0.613 29.354 28.738 0.004 0.000 1.183 33 Q HN 0.492 nan 8.270 nan 0.000 0.392 34 G N 3.379 112.241 108.800 0.105 0.000 2.148 34 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.254 34 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.254 34 G C -0.126 174.885 174.900 0.186 0.000 0.981 34 G CA -0.033 45.185 45.100 0.196 0.000 0.670 34 G HN 0.468 nan 8.290 nan 0.000 0.528 35 K N 0.424 120.913 120.400 0.148 0.000 2.144 35 K HA 0.419 4.733 4.320 -0.010 0.000 0.270 35 K C 0.388 177.061 176.600 0.121 0.000 1.005 35 K CA -0.277 56.067 56.287 0.096 0.000 0.932 35 K CB 1.072 33.618 32.500 0.076 0.000 1.021 35 K HN 0.311 nan 8.250 nan 0.000 0.462 36 K N 1.583 122.010 120.400 0.045 0.000 2.281 36 K HA 0.335 4.649 4.320 -0.010 0.000 0.272 36 K C -0.668 175.961 176.600 0.047 0.000 1.048 36 K CA -0.507 55.803 56.287 0.038 0.000 0.898 36 K CB 1.170 33.634 32.500 -0.061 0.000 1.128 36 K HN 0.156 nan 8.250 nan 0.000 0.460 37 V N 4.900 124.863 119.914 0.081 0.000 2.540 37 V HA 0.414 4.528 4.120 -0.010 0.000 0.302 37 V C -0.182 175.960 176.094 0.079 0.000 1.035 37 V CA -0.934 61.408 62.300 0.070 0.000 0.873 37 V CB 1.691 33.563 31.823 0.081 0.000 0.992 37 V HN 0.638 nan 8.190 nan 0.000 0.428 38 I N 4.144 124.756 120.570 0.069 0.000 2.385 38 I HA 0.473 4.637 4.170 -0.010 0.000 0.294 38 I C -0.601 175.589 176.117 0.122 0.000 0.988 38 I CA -0.528 60.842 61.300 0.117 0.000 1.265 38 I CB 1.822 39.893 38.000 0.119 0.000 1.388 38 I HN 0.308 nan 8.210 nan 0.000 0.480 39 V N 4.795 124.799 119.914 0.151 0.000 2.409 39 V HA 0.295 4.409 4.120 -0.010 0.000 0.290 39 V C 0.285 176.445 176.094 0.110 0.000 1.017 39 V CA -0.699 61.662 62.300 0.102 0.000 0.841 39 V CB 1.498 33.365 31.823 0.074 0.000 1.003 39 V HN 0.865 nan 8.190 nan 0.000 0.426 40 T N 0.843 115.448 114.554 0.085 0.000 2.847 40 T HA 0.554 4.898 4.350 -0.010 0.000 0.279 40 T C 1.034 175.790 174.700 0.093 0.000 0.984 40 T CA 0.310 62.453 62.100 0.072 0.000 0.988 40 T CB 1.386 70.348 68.868 0.157 0.000 1.040 40 T HN 1.981 nan 8.240 nan 0.000 0.528 41 G N 0.197 109.054 108.800 0.096 0.000 2.393 41 G HA2 0.032 3.986 3.960 -0.010 0.000 0.299 41 G HA3 0.032 3.986 3.960 -0.010 0.000 0.299 41 G C 0.571 175.500 174.900 0.049 0.000 0.990 41 G CA 0.095 45.260 45.100 0.109 0.000 1.118 41 G HN 1.538 nan 8.290 nan 0.000 0.513 42 A N -0.290 122.543 122.820 0.022 0.000 2.430 42 A HA 0.574 4.888 4.320 -0.010 0.000 0.243 42 A C 2.111 179.673 177.584 -0.037 0.000 1.254 42 A CA 1.245 53.277 52.037 -0.007 0.000 0.914 42 A CB 0.026 19.035 19.000 0.016 0.000 0.998 42 A HN 1.382 nan 8.150 nan 0.000 0.515 43 S N 0.443 116.130 115.700 -0.022 0.000 2.561 43 S HA 0.128 4.592 4.470 -0.010 0.000 0.225 43 S C 0.630 175.201 174.600 -0.048 0.000 0.977 43 S CA 0.497 58.676 58.200 -0.035 0.000 0.926 43 S CB -0.381 62.803 63.200 -0.027 0.000 0.769 43 S HN 0.762 nan 8.310 nan 0.000 0.533 44 K N -1.257 119.114 120.400 -0.049 0.000 2.672 44 K HA 0.543 4.857 4.320 -0.010 0.000 0.295 44 K C 0.477 177.050 176.600 -0.044 0.000 1.042 44 K CA -0.554 55.704 56.287 -0.049 0.000 0.869 44 K CB 0.217 32.702 32.500 -0.024 0.000 1.541 44 K HN 0.303 nan 8.250 nan 0.000 0.396 45 G N 1.199 109.977 108.800 -0.036 0.000 2.596 45 G HA2 -0.352 3.602 3.960 -0.010 0.000 0.295 45 G HA3 -0.352 3.602 3.960 -0.010 0.000 0.295 45 G C 0.811 175.691 174.900 -0.033 0.000 1.240 45 G CA 0.653 45.741 45.100 -0.020 0.000 0.985 45 G HN 0.676 nan 8.290 nan 0.000 0.555 46 I N 1.833 122.396 120.570 -0.011 0.000 2.226 46 I HA -0.038 4.126 4.170 -0.010 0.000 0.245 46 I C 3.112 179.210 176.117 -0.032 0.000 1.100 46 I CA 1.918 63.210 61.300 -0.014 0.000 1.374 46 I CB -0.756 37.244 38.000 0.000 0.000 1.057 46 I HN 0.657 nan 8.210 nan 0.000 0.413 47 G N 0.710 109.494 108.800 -0.027 0.000 2.491 47 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.218 47 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.218 47 G C 1.737 176.580 174.900 -0.096 0.000 1.180 47 G CA 1.105 46.185 45.100 -0.032 0.000 0.774 47 G HN 0.293 nan 8.290 nan 0.000 0.562 48 R N 0.244 120.649 120.500 -0.160 0.000 2.096 48 R HA -0.119 4.215 4.340 -0.010 0.000 0.240 48 R C 2.477 178.457 176.300 -0.533 0.000 1.139 48 R CA 1.825 57.707 56.100 -0.362 0.000 0.952 48 R CB -0.196 29.891 30.300 -0.355 0.000 0.854 48 R HN 0.274 nan 8.270 nan 0.000 0.436 49 E N 0.249 120.273 120.200 -0.294 0.000 2.150 49 E HA -0.201 4.143 4.350 -0.010 0.000 0.193 49 E C 2.033 178.631 176.600 -0.003 0.000 0.985 49 E CA 1.303 57.604 56.400 -0.165 0.000 0.814 49 E CB -0.181 29.506 29.700 -0.022 0.000 0.752 49 E HN 0.520 nan 8.360 nan 0.000 0.466 50 M N 0.281 119.890 119.600 0.015 0.000 2.117 50 M HA -0.124 4.350 4.480 -0.010 0.000 0.262 50 M C 2.430 178.784 176.300 0.090 0.000 1.065 50 M CA 1.464 56.816 55.300 0.086 0.000 1.114 50 M CB -0.354 32.264 32.600 0.029 0.000 1.361 50 M HN 0.069 nan 8.290 nan 0.000 0.408 51 A N 0.115 122.941 122.820 0.010 0.000 1.865 51 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 51 A C 1.851 179.547 177.584 0.187 0.000 1.191 51 A CA 1.636 53.711 52.037 0.063 0.000 0.623 51 A CB -1.162 17.843 19.000 0.009 0.000 0.826 51 A HN 0.446 nan 8.150 nan 0.000 0.444 52 Y N 0.029 120.351 120.300 0.036 0.000 2.165 52 Y HA -0.227 4.317 4.550 -0.010 0.000 0.286 52 Y C 2.651 178.533 175.900 -0.029 0.000 1.155 52 Y CA 1.086 59.182 58.100 -0.006 0.000 1.164 52 Y CB -1.329 37.111 38.460 -0.034 0.000 0.978 52 Y HN 0.475 nan 8.280 nan 0.000 0.513 53 H N -0.404 118.783 119.070 0.195 0.000 2.321 53 H HA -0.122 4.428 4.556 -0.010 0.000 0.300 53 H C 2.454 177.844 175.328 0.103 0.000 1.087 53 H CA 1.674 57.794 56.048 0.121 0.000 1.319 53 H CB -0.547 29.263 29.762 0.080 0.000 1.379 53 H HN 0.301 nan 8.280 nan 0.000 0.501 54 L N 0.142 121.499 121.223 0.223 0.000 2.083 54 L HA -0.151 4.183 4.340 -0.010 0.000 0.209 54 L C 2.938 179.872 176.870 0.107 0.000 1.083 54 L CA 0.875 55.805 54.840 0.150 0.000 0.752 54 L CB -0.504 41.630 42.059 0.125 0.000 0.899 54 L HN 0.197 nan 8.230 nan 0.000 0.433 55 A N 0.527 123.411 122.820 0.107 0.000 1.859 55 A HA -0.289 4.025 4.320 -0.010 0.000 0.217 55 A C 2.306 179.899 177.584 0.015 0.000 1.198 55 A CA 2.180 54.246 52.037 0.047 0.000 0.629 55 A CB -0.534 18.497 19.000 0.053 0.000 0.830 55 A HN 0.355 nan 8.150 nan 0.000 0.446 56 K N -1.001 119.419 120.400 0.034 0.000 2.211 56 K HA -0.070 4.244 4.320 -0.010 0.000 0.204 56 K C 1.721 178.343 176.600 0.037 0.000 1.047 56 K CA 1.631 57.932 56.287 0.022 0.000 0.935 56 K CB -0.266 32.264 32.500 0.049 0.000 0.728 56 K HN 0.560 nan 8.250 nan 0.000 0.452 57 M N -0.547 119.093 119.600 0.065 0.000 2.561 57 M HA 0.085 4.559 4.480 -0.010 0.000 0.238 57 M C 0.704 177.018 176.300 0.024 0.000 1.131 57 M CA 0.507 55.840 55.300 0.054 0.000 1.046 57 M CB 0.684 33.340 32.600 0.092 0.000 1.532 57 M HN 0.363 nan 8.290 nan 0.000 0.497 58 G N 1.164 109.967 108.800 0.005 0.000 2.149 58 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.235 58 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.235 58 G C 0.124 175.007 174.900 -0.029 0.000 1.018 58 G CA 0.033 45.115 45.100 -0.030 0.000 0.728 58 G HN 0.673 nan 8.290 nan 0.000 0.508 59 A N -0.073 122.753 122.820 0.009 0.000 2.296 59 A HA 0.666 4.980 4.320 -0.010 0.000 0.264 59 A C 0.436 178.015 177.584 -0.010 0.000 1.097 59 A CA -0.332 51.740 52.037 0.058 0.000 0.811 59 A CB 0.332 19.387 19.000 0.091 0.000 1.072 59 A HN 0.521 nan 8.150 nan 0.000 0.495 60 H N -0.205 118.883 119.070 0.030 0.000 2.562 60 H HA 0.426 4.976 4.556 -0.010 0.000 0.314 60 H C -0.480 174.875 175.328 0.045 0.000 1.079 60 H CA -0.095 55.971 56.048 0.030 0.000 1.349 60 H CB 1.197 30.979 29.762 0.033 0.000 1.432 60 H HN 0.539 nan 8.280 nan 0.000 0.479 61 V N 1.204 121.197 119.914 0.131 0.000 2.540 61 V HA 0.444 4.558 4.120 -0.010 0.000 0.302 61 V C -0.292 175.893 176.094 0.152 0.000 1.035 61 V CA -0.852 61.524 62.300 0.128 0.000 0.873 61 V CB 1.606 33.492 31.823 0.106 0.000 0.992 61 V HN 0.387 nan 8.190 nan 0.000 0.428 62 V N 6.040 126.055 119.914 0.169 0.000 2.313 62 V HA 0.489 4.603 4.120 -0.010 0.000 0.278 62 V C 0.307 176.567 176.094 0.275 0.000 1.017 62 V CA -0.345 62.085 62.300 0.218 0.000 0.823 62 V CB 1.340 33.243 31.823 0.134 0.000 1.010 62 V HN 1.001 nan 8.190 nan 0.000 0.443 63 V N 2.269 122.348 119.914 0.275 0.000 2.743 63 V HA 0.888 5.002 4.120 -0.010 0.000 0.301 63 V C 0.022 176.277 176.094 0.270 0.000 1.057 63 V CA -0.084 62.360 62.300 0.239 0.000 1.006 63 V CB 1.602 33.529 31.823 0.172 0.000 1.024 63 V HN 0.762 nan 8.190 nan 0.000 0.473 64 T N 1.394 116.025 114.554 0.128 0.000 2.864 64 T HA 0.897 5.241 4.350 -0.010 0.000 0.299 64 T C -0.576 174.097 174.700 -0.046 0.000 1.166 64 T CA 0.353 62.444 62.100 -0.016 0.000 1.007 64 T CB 1.678 70.242 68.868 -0.507 0.000 1.219 64 T HN 2.270 nan 8.240 nan 0.000 0.506 65 A N 1.600 124.383 122.820 -0.061 0.000 2.330 65 A HA 0.487 4.801 4.320 -0.010 0.000 0.294 65 A C 0.196 177.731 177.584 -0.082 0.000 1.004 65 A CA -0.403 51.594 52.037 -0.066 0.000 0.569 65 A CB 0.051 19.037 19.000 -0.023 0.000 1.464 65 A HN 0.760 nan 8.150 nan 0.000 0.565 66 R N 0.225 120.675 120.500 -0.084 0.000 2.112 66 R HA 0.104 4.438 4.340 -0.010 0.000 0.216 66 R C 0.564 176.825 176.300 -0.064 0.000 1.080 66 R CA 1.294 57.331 56.100 -0.104 0.000 0.996 66 R CB -0.070 30.174 30.300 -0.093 0.000 0.902 66 R HN 0.786 nan 8.270 nan 0.000 0.449 67 S N 1.958 117.630 115.700 -0.047 0.000 2.416 67 S HA 0.126 4.590 4.470 -0.010 0.000 0.287 67 S C 0.808 175.367 174.600 -0.069 0.000 1.139 67 S CA -0.757 57.415 58.200 -0.047 0.000 1.058 67 S CB 1.512 64.685 63.200 -0.044 0.000 0.967 67 S HN 0.280 nan 8.310 nan 0.000 0.495 68 K N 2.793 123.152 120.400 -0.068 0.000 2.062 68 K HA -0.102 4.212 4.320 -0.010 0.000 0.205 68 K C 0.992 177.407 176.600 -0.309 0.000 1.051 68 K CA 0.919 57.096 56.287 -0.183 0.000 0.941 68 K CB -0.267 32.238 32.500 0.009 0.000 0.719 68 K HN 0.510 nan 8.250 nan 0.000 0.440 69 E N 1.260 121.365 120.200 -0.158 0.000 2.065 69 E HA -0.181 4.163 4.350 -0.010 0.000 0.201 69 E C 2.172 178.687 176.600 -0.142 0.000 1.016 69 E CA 2.222 58.544 56.400 -0.130 0.000 0.818 69 E CB -0.800 28.859 29.700 -0.069 0.000 0.749 69 E HN 0.531 nan 8.360 nan 0.000 0.453 70 T N 2.070 116.553 114.554 -0.117 0.000 2.812 70 T HA -0.015 4.329 4.350 -0.010 0.000 0.264 70 T C 2.226 176.859 174.700 -0.111 0.000 1.042 70 T CA 0.515 62.563 62.100 -0.088 0.000 1.140 70 T CB -0.330 68.503 68.868 -0.058 0.000 0.870 70 T HN 0.049 nan 8.240 nan 0.000 0.445 71 L N 0.833 121.955 121.223 -0.169 0.000 2.189 71 L HA -0.192 4.142 4.340 -0.010 0.000 0.214 71 L C 2.871 179.581 176.870 -0.267 0.000 1.097 71 L CA 1.218 55.950 54.840 -0.181 0.000 0.764 71 L CB -0.395 41.556 42.059 -0.180 0.000 0.900 71 L HN 0.263 nan 8.230 nan 0.000 0.436 72 Q N 0.318 119.874 119.800 -0.407 0.000 2.083 72 Q HA -0.159 4.175 4.340 -0.010 0.000 0.198 72 Q C 2.092 178.054 176.000 -0.064 0.000 0.969 72 Q CA 1.491 57.130 55.803 -0.273 0.000 0.838 72 Q CB 0.056 28.630 28.738 -0.274 0.000 0.900 72 Q HN 0.238 nan 8.270 nan 0.000 0.436 73 K N -0.720 119.651 120.400 -0.049 0.000 2.074 73 K HA -0.157 4.157 4.320 -0.010 0.000 0.209 73 K C 1.944 178.602 176.600 0.096 0.000 1.048 73 K CA 1.600 57.896 56.287 0.016 0.000 0.926 73 K CB -0.213 32.289 32.500 0.003 0.000 0.713 73 K HN 0.102 nan 8.250 nan 0.000 0.444 74 V N 0.776 120.754 119.914 0.106 0.000 2.270 74 V HA -0.230 3.884 4.120 -0.010 0.000 0.245 74 V C 2.311 178.546 176.094 0.235 0.000 1.043 74 V CA 1.494 63.931 62.300 0.228 0.000 1.014 74 V CB -0.343 31.553 31.823 0.122 0.000 0.645 74 V HN 0.083 nan 8.190 nan 0.000 0.447 75 V N 1.226 121.231 119.914 0.151 0.000 2.231 75 V HA -0.299 3.815 4.120 -0.010 0.000 0.248 75 V C 2.764 178.917 176.094 0.099 0.000 1.054 75 V CA 2.636 65.019 62.300 0.139 0.000 1.015 75 V CB -1.052 30.879 31.823 0.180 0.000 0.638 75 V HN 0.780 nan 8.190 nan 0.000 0.444 76 S N -0.867 114.886 115.700 0.089 0.000 2.370 76 S HA -0.331 4.133 4.470 -0.010 0.000 0.226 76 S C 2.020 176.650 174.600 0.049 0.000 1.033 76 S CA 1.961 60.195 58.200 0.058 0.000 1.011 76 S CB -0.900 62.333 63.200 0.053 0.000 0.852 76 S HN 0.761 nan 8.310 nan 0.000 0.457 77 H N 0.503 119.553 119.070 -0.033 0.000 2.353 77 H HA -0.066 4.484 4.556 -0.010 0.000 0.300 77 H C 2.119 177.357 175.328 -0.149 0.000 1.090 77 H CA 1.666 57.628 56.048 -0.143 0.000 1.327 77 H CB -0.399 29.194 29.762 -0.282 0.000 1.383 77 H HN 0.498 nan 8.280 nan 0.000 0.508 78 C N 0.708 120.012 119.300 0.007 0.000 2.403 78 C HA -0.168 4.286 4.460 -0.010 0.000 0.277 78 C C 3.002 177.937 174.990 -0.092 0.000 1.248 78 C CA 0.776 59.793 59.018 -0.001 0.000 1.762 78 C CB -1.099 26.710 27.740 0.115 0.000 2.014 78 C HN 0.474 nan 8.230 nan 0.000 0.486 79 L N 0.057 121.228 121.223 -0.086 0.000 2.023 79 L HA -0.111 4.223 4.340 -0.010 0.000 0.205 79 L C 2.606 179.395 176.870 -0.135 0.000 1.073 79 L CA 1.469 56.250 54.840 -0.098 0.000 0.745 79 L CB -0.898 41.121 42.059 -0.067 0.000 0.900 79 L HN 0.360 nan 8.230 nan 0.000 0.435 80 E N 0.496 120.594 120.200 -0.170 0.000 2.086 80 E HA -0.276 4.067 4.350 -0.010 0.000 0.200 80 E C 2.243 178.697 176.600 -0.244 0.000 1.012 80 E CA 1.464 57.742 56.400 -0.203 0.000 0.812 80 E CB -0.279 29.267 29.700 -0.256 0.000 0.743 80 E HN 0.441 nan 8.360 nan 0.000 0.453 81 L N -1.099 119.919 121.223 -0.343 0.000 2.275 81 L HA -0.020 4.314 4.340 -0.010 0.000 0.215 81 L C 1.430 178.208 176.870 -0.154 0.000 1.119 81 L CA 0.797 55.467 54.840 -0.283 0.000 0.790 81 L CB -0.010 41.841 42.059 -0.346 0.000 0.919 81 L HN 0.389 nan 8.230 nan 0.000 0.443 82 G N -0.608 108.113 108.800 -0.131 0.000 2.157 82 G HA2 -0.048 3.906 3.960 -0.010 0.000 0.118 82 G HA3 -0.048 3.906 3.960 -0.010 0.000 0.118 82 G C 0.159 175.005 174.900 -0.090 0.000 1.032 82 G CA -0.354 44.689 45.100 -0.095 0.000 0.697 82 G HN 0.388 nan 8.290 nan 0.000 0.495 83 A N 0.137 122.899 122.820 -0.097 0.000 2.498 83 A HA 0.755 5.069 4.320 -0.010 0.000 0.239 83 A C 1.763 179.239 177.584 -0.181 0.000 1.068 83 A CA 1.076 53.045 52.037 -0.113 0.000 0.766 83 A CB 0.544 19.490 19.000 -0.089 0.000 1.003 83 A HN 1.788 nan 8.150 nan 0.000 0.497 84 A N 1.677 124.319 122.820 -0.298 0.000 1.969 84 A HA 0.327 4.641 4.320 -0.010 0.000 0.218 84 A C 1.273 178.581 177.584 -0.461 0.000 1.169 84 A CA 1.745 53.514 52.037 -0.446 0.000 0.635 84 A CB -0.497 18.047 19.000 -0.759 0.000 0.810 84 A HN 2.156 nan 8.150 nan 0.000 0.445 85 S N -3.331 112.112 115.700 -0.429 0.000 2.611 85 S HA 0.710 5.174 4.470 -0.010 0.000 0.268 85 S C -0.955 173.523 174.600 -0.204 0.000 1.156 85 S CA -0.003 58.060 58.200 -0.228 0.000 0.817 85 S CB 1.072 64.260 63.200 -0.019 0.000 1.122 85 S HN 1.737 nan 8.310 nan 0.000 0.466 86 A N 1.677 124.290 122.820 -0.345 0.000 2.513 86 A HA 0.775 5.089 4.320 -0.010 0.000 0.296 86 A C -1.482 175.819 177.584 -0.471 0.000 1.052 86 A CA -0.645 51.244 52.037 -0.246 0.000 0.714 86 A CB 1.059 20.011 19.000 -0.082 0.000 1.279 86 A HN 0.900 nan 8.150 nan 0.000 0.397 87 H N 0.690 119.836 119.070 0.127 0.000 2.961 87 H HA 0.517 5.067 4.556 -0.010 0.000 0.371 87 H C -1.383 174.070 175.328 0.208 0.000 1.190 87 H CA -0.179 55.946 56.048 0.128 0.000 1.138 87 H CB 1.895 31.687 29.762 0.050 0.000 1.816 87 H HN 0.828 nan 8.280 nan 0.000 0.551 88 Y N -0.082 120.361 120.300 0.239 0.000 2.496 88 Y HA 0.747 5.291 4.550 -0.010 0.000 0.331 88 Y C -0.846 175.192 175.900 0.230 0.000 1.140 88 Y CA -1.093 57.131 58.100 0.207 0.000 1.166 88 Y CB 1.446 39.991 38.460 0.141 0.000 1.249 88 Y HN 0.421 nan 8.280 nan 0.000 0.479 89 I N 3.321 124.062 120.570 0.286 0.000 2.540 89 I HA 0.438 4.602 4.170 -0.010 0.000 0.280 89 I C -0.624 175.705 176.117 0.353 0.000 1.083 89 I CA -0.980 60.467 61.300 0.246 0.000 1.080 89 I CB 1.390 39.657 38.000 0.446 0.000 1.205 89 I HN 0.952 nan 8.210 nan 0.000 0.459 90 A N 4.424 127.430 122.820 0.309 0.000 2.388 90 A HA 0.875 5.189 4.320 -0.010 0.000 0.257 90 A C 0.432 177.946 177.584 -0.117 0.000 1.095 90 A CA 0.302 52.436 52.037 0.162 0.000 0.791 90 A CB 0.645 19.758 19.000 0.188 0.000 1.029 90 A HN 0.910 nan 8.150 nan 0.000 0.489 91 G N -0.745 107.784 108.800 -0.453 0.000 2.349 91 G HA2 0.509 4.463 3.960 -0.010 0.000 0.294 91 G HA3 0.509 4.463 3.960 -0.010 0.000 0.294 91 G C -0.893 173.515 174.900 -0.820 0.000 1.380 91 G CA 0.246 44.605 45.100 -1.235 0.000 0.811 91 G HN 1.073 nan 8.290 nan 0.000 0.519 92 T N 0.292 114.383 114.554 -0.771 0.000 2.829 92 T HA 0.471 4.815 4.350 -0.010 0.000 0.280 92 T C 1.100 175.708 174.700 -0.153 0.000 0.999 92 T CA -0.642 61.262 62.100 -0.328 0.000 0.983 92 T CB 1.004 69.761 68.868 -0.185 0.000 0.968 92 T HN 0.332 nan 8.240 nan 0.000 0.446 93 M N 3.123 122.675 119.600 -0.080 0.000 2.628 93 M HA 0.141 4.615 4.480 -0.010 0.000 0.232 93 M C 1.452 177.788 176.300 0.060 0.000 1.128 93 M CA 0.577 55.881 55.300 0.006 0.000 1.040 93 M CB -0.702 31.779 32.600 -0.198 0.000 1.608 93 M HN 0.748 nan 8.290 nan 0.000 0.507 94 E N 0.412 120.632 120.200 0.034 0.000 2.204 94 E HA -0.128 4.216 4.350 -0.010 0.000 0.194 94 E C 0.385 177.018 176.600 0.054 0.000 0.989 94 E CA 0.573 56.999 56.400 0.043 0.000 0.824 94 E CB 0.175 29.891 29.700 0.025 0.000 0.756 94 E HN 0.283 nan 8.360 nan 0.000 0.477 95 D N 0.095 120.538 120.400 0.072 0.000 2.428 95 D HA 0.030 4.664 4.640 -0.010 0.000 0.221 95 D C 0.799 177.185 176.300 0.143 0.000 1.123 95 D CA -0.120 53.941 54.000 0.102 0.000 0.869 95 D CB 0.688 41.550 40.800 0.103 0.000 1.032 95 D HN -0.110 nan 8.370 nan 0.000 0.506 96 M N 2.013 121.667 119.600 0.091 0.000 2.460 96 M HA -0.081 4.393 4.480 -0.010 0.000 0.263 96 M C 1.634 177.974 176.300 0.066 0.000 1.071 96 M CA 0.775 56.117 55.300 0.070 0.000 1.096 96 M CB -0.874 31.748 32.600 0.036 0.000 1.408 96 M HN 0.277 nan 8.290 nan 0.000 0.463 97 T N 0.554 115.158 114.554 0.083 0.000 2.812 97 T HA -0.093 4.251 4.350 -0.010 0.000 0.264 97 T C 1.499 176.256 174.700 0.096 0.000 1.042 97 T CA 0.929 63.073 62.100 0.073 0.000 1.140 97 T CB -0.324 68.588 68.868 0.073 0.000 0.870 97 T HN 0.342 nan 8.240 nan 0.000 0.445 98 F N 2.550 122.515 119.950 0.024 0.000 2.095 98 F HA -0.053 4.468 4.527 -0.010 0.000 0.298 98 F C 2.426 178.268 175.800 0.070 0.000 1.104 98 F CA 1.184 59.206 58.000 0.035 0.000 1.232 98 F CB -0.789 38.215 39.000 0.006 0.000 0.987 98 F HN 0.138 nan 8.300 nan 0.000 0.475 99 A N -0.044 122.732 122.820 -0.073 0.000 1.948 99 A HA -0.301 4.013 4.320 -0.010 0.000 0.220 99 A C 2.256 179.782 177.584 -0.098 0.000 1.177 99 A CA 2.061 54.021 52.037 -0.128 0.000 0.636 99 A CB -1.118 17.905 19.000 0.038 0.000 0.815 99 A HN 0.675 nan 8.150 nan 0.000 0.449 100 E N -0.558 119.601 120.200 -0.069 0.000 2.107 100 E HA -0.189 4.155 4.350 -0.010 0.000 0.191 100 E C 2.066 178.610 176.600 -0.094 0.000 0.982 100 E CA 1.040 57.408 56.400 -0.053 0.000 0.809 100 E CB -0.170 29.515 29.700 -0.026 0.000 0.756 100 E HN 0.765 nan 8.360 nan 0.000 0.459 101 Q N -0.442 119.282 119.800 -0.127 0.000 2.245 101 Q HA -0.101 4.233 4.340 -0.010 0.000 0.201 101 Q C 1.966 177.851 176.000 -0.191 0.000 0.955 101 Q CA 0.878 56.604 55.803 -0.127 0.000 0.870 101 Q CB -0.145 28.552 28.738 -0.069 0.000 0.945 101 Q HN 0.327 nan 8.270 nan 0.000 0.461 102 F N 1.343 120.989 119.950 -0.506 0.000 2.095 102 F HA -0.236 4.285 4.527 -0.010 0.000 0.298 102 F C 1.926 177.575 175.800 -0.252 0.000 1.104 102 F CA 1.255 58.952 58.000 -0.504 0.000 1.232 102 F CB -0.399 38.113 39.000 -0.815 0.000 0.987 102 F HN -0.221 nan 8.300 nan 0.000 0.475 103 V N 0.997 120.663 119.914 -0.413 0.000 2.295 103 V HA -0.307 3.807 4.120 -0.010 0.000 0.246 103 V C 2.851 178.741 176.094 -0.341 0.000 1.049 103 V CA 1.894 63.939 62.300 -0.426 0.000 1.024 103 V CB -1.835 29.893 31.823 -0.158 0.000 0.648 103 V HN 0.528 nan 8.190 nan 0.000 0.447 104 A N -0.934 121.747 122.820 -0.231 0.000 1.883 104 A HA -0.272 4.042 4.320 -0.010 0.000 0.217 104 A C 2.229 179.694 177.584 -0.198 0.000 1.186 104 A CA 1.844 53.777 52.037 -0.174 0.000 0.624 104 A CB -0.538 18.389 19.000 -0.120 0.000 0.822 104 A HN 0.501 nan 8.150 nan 0.000 0.444 105 Q N -0.566 119.094 119.800 -0.232 0.000 2.030 105 Q HA -0.151 4.183 4.340 -0.010 0.000 0.204 105 Q C 2.496 178.336 176.000 -0.266 0.000 0.986 105 Q CA 1.882 57.554 55.803 -0.217 0.000 0.843 105 Q CB -0.838 27.793 28.738 -0.178 0.000 0.904 105 Q HN 0.635 nan 8.270 nan 0.000 0.420 106 A N 0.387 122.954 122.820 -0.421 0.000 1.902 106 A HA -0.114 4.200 4.320 -0.010 0.000 0.217 106 A C 2.313 179.759 177.584 -0.230 0.000 1.181 106 A CA 1.933 53.747 52.037 -0.372 0.000 0.623 106 A CB -1.153 17.474 19.000 -0.623 0.000 0.818 106 A HN 0.473 nan 8.150 nan 0.000 0.443 107 G N -0.294 108.370 108.800 -0.227 0.000 2.514 107 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.217 107 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.217 107 G C 1.660 176.485 174.900 -0.126 0.000 1.198 107 G CA 1.361 46.370 45.100 -0.151 0.000 0.780 107 G HN 0.594 nan 8.290 nan 0.000 0.565 108 K N -0.092 120.229 120.400 -0.132 0.000 2.044 108 K HA -0.018 4.296 4.320 -0.010 0.000 0.210 108 K C 2.550 179.084 176.600 -0.108 0.000 1.049 108 K CA 1.173 57.394 56.287 -0.110 0.000 0.927 108 K CB -0.299 32.135 32.500 -0.111 0.000 0.713 108 K HN 0.346 nan 8.250 nan 0.000 0.443 109 L N 0.072 121.215 121.223 -0.134 0.000 2.201 109 L HA -0.108 4.226 4.340 -0.010 0.000 0.212 109 L C 2.299 179.144 176.870 -0.043 0.000 1.105 109 L CA 0.890 55.645 54.840 -0.142 0.000 0.775 109 L CB -0.063 41.846 42.059 -0.251 0.000 0.913 109 L HN 0.305 nan 8.230 nan 0.000 0.440 110 M N -1.704 117.869 119.600 -0.046 0.000 2.514 110 M HA 0.245 4.719 4.480 -0.010 0.000 0.258 110 M C 1.135 177.371 176.300 -0.107 0.000 1.159 110 M CA 0.662 55.932 55.300 -0.049 0.000 1.116 110 M CB 0.641 33.211 32.600 -0.050 0.000 1.333 110 M HN 0.274 nan 8.290 nan 0.000 0.487 111 G N 1.922 110.668 108.800 -0.090 0.000 2.248 111 G HA2 0.029 3.983 3.960 -0.010 0.000 0.263 111 G HA3 0.029 3.983 3.960 -0.010 0.000 0.263 111 G C 0.227 175.071 174.900 -0.092 0.000 1.082 111 G CA 0.074 45.122 45.100 -0.086 0.000 0.863 111 G HN 0.874 nan 8.290 nan 0.000 0.495 112 G N -1.844 106.902 108.800 -0.091 0.000 2.361 112 G HA2 0.526 4.480 3.960 -0.010 0.000 0.331 112 G HA3 0.526 4.480 3.960 -0.010 0.000 0.331 112 G C -1.492 173.361 174.900 -0.079 0.000 1.324 112 G CA -0.085 44.966 45.100 -0.082 0.000 0.984 112 G HN 1.746 nan 8.290 nan 0.000 0.586 113 L N 0.161 121.347 121.223 -0.062 0.000 2.516 113 L HA 0.690 5.024 4.340 -0.010 0.000 0.267 113 L C -0.151 176.702 176.870 -0.028 0.000 0.957 113 L CA -0.484 54.328 54.840 -0.046 0.000 0.860 113 L CB 1.903 43.933 42.059 -0.050 0.000 1.265 113 L HN 0.647 nan 8.230 nan 0.000 0.403 114 D N 3.981 124.374 120.400 -0.013 0.000 2.422 114 D HA 0.176 4.810 4.640 -0.010 0.000 0.218 114 D C 0.063 176.371 176.300 0.013 0.000 1.047 114 D CA 0.595 54.595 54.000 -0.000 0.000 0.885 114 D CB 0.949 41.753 40.800 0.008 0.000 1.035 114 D HN 0.422 nan 8.370 nan 0.000 0.502 115 M N 1.391 121.002 119.600 0.019 0.000 2.271 115 M HA 0.287 4.761 4.480 -0.010 0.000 0.285 115 M C -2.161 174.152 176.300 0.022 0.000 1.059 115 M CA -0.800 54.514 55.300 0.024 0.000 0.940 115 M CB 2.629 35.249 32.600 0.033 0.000 1.636 115 M HN -0.195 nan 8.290 nan 0.000 0.460 116 L N 7.175 128.408 121.223 0.017 0.000 2.277 116 L HA 0.588 4.922 4.340 -0.010 0.000 0.284 116 L C -1.471 175.391 176.870 -0.013 0.000 1.028 116 L CA -0.059 54.790 54.840 0.016 0.000 0.835 116 L CB 0.822 42.896 42.059 0.025 0.000 1.215 116 L HN 0.658 nan 8.230 nan 0.000 0.425 117 I N 6.538 127.102 120.570 -0.009 0.000 2.307 117 I HA 0.247 4.411 4.170 -0.010 0.000 0.289 117 I C -0.563 175.497 176.117 -0.095 0.000 1.021 117 I CA -0.420 60.852 61.300 -0.048 0.000 1.224 117 I CB 0.794 38.782 38.000 -0.020 0.000 1.376 117 I HN 0.440 nan 8.210 nan 0.000 0.470 118 L N 7.102 128.192 121.223 -0.222 0.000 2.257 118 L HA 0.359 4.693 4.340 -0.010 0.000 0.290 118 L C 0.961 177.594 176.870 -0.394 0.000 1.044 118 L CA -0.062 54.478 54.840 -0.499 0.000 0.810 118 L CB 0.581 42.075 42.059 -0.943 0.000 1.193 118 L HN 0.680 nan 8.230 nan 0.000 0.425 119 N N 1.711 120.274 118.700 -0.228 0.000 2.149 119 N HA -0.066 4.668 4.740 -0.010 0.000 0.229 119 N C 0.333 175.889 175.510 0.077 0.000 1.284 119 N CA -0.260 52.783 53.050 -0.011 0.000 0.864 119 N CB 0.472 38.961 38.487 0.004 0.000 1.169 119 N HN 0.777 nan 8.380 nan 0.000 0.478 120 H N 1.579 120.724 119.070 0.125 0.000 2.852 120 H HA 0.441 4.991 4.556 -0.010 0.000 0.362 120 H C 0.585 176.062 175.328 0.248 0.000 1.122 120 H CA 0.104 56.246 56.048 0.157 0.000 1.419 120 H CB 0.422 30.248 29.762 0.107 0.000 1.401 120 H HN 0.220 nan 8.280 nan 0.000 0.609 121 I N -1.559 119.159 120.570 0.247 0.000 2.802 121 I HA 0.398 4.562 4.170 -0.010 0.000 0.298 121 I C -0.183 176.060 176.117 0.210 0.000 1.176 121 I CA -1.281 60.139 61.300 0.201 0.000 1.025 121 I CB 2.354 40.472 38.000 0.197 0.000 1.243 121 I HN 0.721 nan 8.210 nan 0.000 0.424 122 T N 2.608 117.276 114.554 0.190 0.000 2.932 122 T HA 0.122 4.466 4.350 -0.010 0.000 0.312 122 T C 0.191 174.992 174.700 0.169 0.000 1.071 122 T CA 0.045 62.244 62.100 0.165 0.000 1.128 122 T CB -0.009 68.946 68.868 0.145 0.000 0.984 122 T HN 0.912 nan 8.240 nan 0.000 0.549 123 N N 2.358 121.140 118.700 0.136 0.000 2.468 123 N HA 0.224 4.958 4.740 -0.010 0.000 0.265 123 N C -0.744 174.841 175.510 0.124 0.000 1.199 123 N CA -0.181 52.934 53.050 0.108 0.000 0.928 123 N CB 0.659 39.186 38.487 0.067 0.000 1.059 123 N HN 0.437 nan 8.380 nan 0.000 0.467 124 T N 1.300 115.911 114.554 0.095 0.000 2.906 124 T HA 0.648 4.992 4.350 -0.010 0.000 0.295 124 T C -0.687 174.004 174.700 -0.015 0.000 1.061 124 T CA -0.855 61.297 62.100 0.087 0.000 1.000 124 T CB 1.463 70.426 68.868 0.159 0.000 1.103 124 T HN 0.784 nan 8.240 nan 0.000 0.486 125 S N 0.805 116.473 115.700 -0.053 0.000 2.720 125 S HA 0.723 5.187 4.470 -0.010 0.000 0.287 125 S C -1.135 173.436 174.600 -0.049 0.000 1.168 125 S CA -1.124 57.041 58.200 -0.057 0.000 0.832 125 S CB 0.633 63.801 63.200 -0.053 0.000 1.166 125 S HN 0.576 nan 8.310 nan 0.000 0.493 126 L N 2.156 123.356 121.223 -0.039 0.000 2.315 126 L HA 0.498 4.832 4.340 -0.010 0.000 0.283 126 L C -0.452 176.419 176.870 0.001 0.000 1.089 126 L CA -0.196 54.634 54.840 -0.016 0.000 0.833 126 L CB -0.128 41.920 42.059 -0.018 0.000 1.170 126 L HN 0.577 nan 8.230 nan 0.000 0.442 127 N N 3.313 122.031 118.700 0.030 0.000 2.367 127 N HA 0.443 5.177 4.740 -0.010 0.000 0.278 127 N C -0.689 174.877 175.510 0.093 0.000 1.117 127 N CA -0.611 52.465 53.050 0.043 0.000 0.867 127 N CB 2.422 40.923 38.487 0.023 0.000 1.649 127 N HN 0.356 nan 8.380 nan 0.000 0.479 128 L N 0.853 122.126 121.223 0.084 0.000 2.482 128 L HA 0.197 4.531 4.340 -0.010 0.000 0.273 128 L C 0.167 177.149 176.870 0.187 0.000 1.228 128 L CA 0.044 54.957 54.840 0.122 0.000 0.827 128 L CB 0.225 42.330 42.059 0.076 0.000 1.099 128 L HN 0.481 nan 8.230 nan 0.000 0.494 129 F N 2.449 122.450 119.950 0.086 0.000 2.410 129 F HA 0.334 4.855 4.527 -0.010 0.000 0.349 129 F C -0.121 175.776 175.800 0.162 0.000 1.117 129 F CA -0.223 57.842 58.000 0.109 0.000 1.104 129 F CB 0.356 39.410 39.000 0.089 0.000 1.122 129 F HN 0.327 nan 8.300 nan 0.000 0.483 130 H N 6.745 125.386 119.070 -0.716 0.000 3.224 130 H HA 0.177 4.727 4.556 -0.010 0.000 0.331 130 H C -0.275 174.626 175.328 -0.712 0.000 1.002 130 H CA -0.035 55.666 56.048 -0.578 0.000 1.473 130 H CB 0.987 30.608 29.762 -0.234 0.000 1.830 130 H HN 0.833 nan 8.280 nan 0.000 0.485 131 D N 2.500 122.287 120.400 -1.022 0.000 3.067 131 D HA -0.250 4.384 4.640 -0.010 0.000 0.216 131 D C -0.208 175.841 176.300 -0.418 0.000 1.162 131 D CA 1.310 54.926 54.000 -0.640 0.000 0.960 131 D CB -1.553 38.871 40.800 -0.627 0.000 1.129 131 D HN 0.520 nan 8.370 nan 0.000 0.408 132 D N 0.064 120.134 120.400 -0.550 0.000 2.801 132 D HA 0.182 4.816 4.640 -0.010 0.000 0.232 132 D C 1.616 178.056 176.300 0.234 0.000 1.128 132 D CA -0.253 53.706 54.000 -0.068 0.000 1.003 132 D CB -0.708 40.108 40.800 0.026 0.000 1.110 132 D HN 0.493 nan 8.370 nan 0.000 0.477 133 I N 0.302 120.978 120.570 0.178 0.000 2.361 133 I HA -0.276 3.888 4.170 -0.010 0.000 0.251 133 I C 2.116 178.343 176.117 0.184 0.000 1.133 133 I CA 0.774 62.198 61.300 0.207 0.000 1.413 133 I CB -0.236 37.842 38.000 0.130 0.000 1.073 133 I HN 0.336 nan 8.210 nan 0.000 0.424 134 H N 0.324 119.458 119.070 0.107 0.000 2.321 134 H HA -0.266 4.284 4.556 -0.010 0.000 0.300 134 H C 2.402 177.819 175.328 0.149 0.000 1.087 134 H CA 2.190 58.298 56.048 0.101 0.000 1.319 134 H CB -0.236 29.574 29.762 0.080 0.000 1.379 134 H HN 0.357 nan 8.280 nan 0.000 0.501 135 H N -0.379 118.754 119.070 0.105 0.000 2.387 135 H HA -0.093 4.457 4.556 -0.010 0.000 0.299 135 H C 2.114 177.463 175.328 0.035 0.000 1.090 135 H CA 1.448 57.531 56.048 0.059 0.000 1.332 135 H CB 0.184 30.038 29.762 0.154 0.000 1.386 135 H HN 0.320 nan 8.280 nan 0.000 0.516 136 V N 1.171 121.083 119.914 -0.004 0.000 2.295 136 V HA -0.274 3.840 4.120 -0.010 0.000 0.246 136 V C 2.756 178.776 176.094 -0.122 0.000 1.049 136 V CA 2.213 64.454 62.300 -0.099 0.000 1.024 136 V CB -0.673 31.145 31.823 -0.007 0.000 0.648 136 V HN 0.326 nan 8.190 nan 0.000 0.447 137 R N 1.009 121.460 120.500 -0.082 0.000 2.080 137 R HA -0.233 4.101 4.340 -0.010 0.000 0.236 137 R C 2.290 178.521 176.300 -0.114 0.000 1.137 137 R CA 2.357 58.407 56.100 -0.083 0.000 0.943 137 R CB -0.507 29.755 30.300 -0.063 0.000 0.846 137 R HN 0.461 nan 8.270 nan 0.000 0.431 138 K N -0.229 120.055 120.400 -0.194 0.000 2.057 138 K HA -0.063 4.251 4.320 -0.010 0.000 0.207 138 K C 1.925 178.472 176.600 -0.088 0.000 1.049 138 K CA 1.976 58.172 56.287 -0.152 0.000 0.931 138 K CB -0.101 32.276 32.500 -0.206 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.440 139 S N 0.385 115.991 115.700 -0.157 0.000 2.368 139 S HA -0.167 4.297 4.470 -0.010 0.000 0.225 139 S C 1.766 176.320 174.600 -0.075 0.000 1.030 139 S CA 1.510 59.628 58.200 -0.136 0.000 0.999 139 S CB -0.297 62.743 63.200 -0.267 0.000 0.844 139 S HN 0.297 nan 8.310 nan 0.000 0.459 140 M N 1.749 121.308 119.600 -0.068 0.000 2.175 140 M HA 0.004 4.478 4.480 -0.010 0.000 0.264 140 M C 1.779 178.128 176.300 0.082 0.000 1.063 140 M CA 1.335 56.642 55.300 0.011 0.000 1.119 140 M CB -0.598 31.997 32.600 -0.010 0.000 1.377 140 M HN 0.079 nan 8.290 nan 0.000 0.415 141 E N -0.712 119.506 120.200 0.030 0.000 2.015 141 E HA -0.126 4.217 4.350 -0.010 0.000 0.191 141 E C 2.107 178.744 176.600 0.062 0.000 0.991 141 E CA 1.767 58.190 56.400 0.037 0.000 0.802 141 E CB -0.610 29.100 29.700 0.016 0.000 0.759 141 E HN 0.391 nan 8.360 nan 0.000 0.447 142 V N 2.232 122.189 119.914 0.071 0.000 2.346 142 V HA -0.152 3.962 4.120 -0.010 0.000 0.244 142 V C 1.697 177.885 176.094 0.157 0.000 1.037 142 V CA 1.476 63.871 62.300 0.157 0.000 1.029 142 V CB -0.474 31.441 31.823 0.153 0.000 0.663 142 V HN 0.143 nan 8.190 nan 0.000 0.454 143 N N -0.874 117.820 118.700 -0.010 0.000 2.457 143 N HA -0.013 4.721 4.740 -0.010 0.000 0.180 143 N C 1.240 176.448 175.510 -0.504 0.000 1.050 143 N CA 1.099 53.991 53.050 -0.264 0.000 0.906 143 N CB 0.110 38.471 38.487 -0.209 0.000 0.968 143 N HN 0.620 nan 8.380 nan 0.000 0.445 144 F N -0.421 119.331 119.950 -0.330 0.000 2.334 144 F HA 0.331 4.852 4.527 -0.010 0.000 0.269 144 F C 1.509 177.249 175.800 -0.099 0.000 0.879 144 F CA -0.145 57.693 58.000 -0.270 0.000 1.102 144 F CB -0.274 38.604 39.000 -0.203 0.000 1.032 144 F HN -0.218 nan 8.300 nan 0.000 0.782 145 L N 0.985 122.009 121.223 -0.331 0.000 2.017 145 L HA -0.178 4.156 4.340 -0.010 0.000 0.208 145 L C 2.769 179.498 176.870 -0.236 0.000 1.073 145 L CA 1.800 56.384 54.840 -0.427 0.000 0.745 145 L CB -0.967 41.022 42.059 -0.118 0.000 0.894 145 L HN 0.450 nan 8.230 nan 0.000 0.432 146 S N -0.734 114.966 115.700 0.000 0.000 2.359 146 S HA -0.265 4.199 4.470 -0.010 0.000 0.224 146 S C 2.036 176.768 174.600 0.221 0.000 1.035 146 S CA 1.163 59.452 58.200 0.148 0.000 1.018 146 S CB -0.900 62.483 63.200 0.306 0.000 0.876 146 S HN 0.302 nan 8.310 nan 0.000 0.448 147 Y N 2.178 122.481 120.300 0.005 0.000 2.151 147 Y HA -0.081 4.463 4.550 -0.010 0.000 0.284 147 Y C 2.790 178.723 175.900 0.055 0.000 1.166 147 Y CA 0.470 58.616 58.100 0.078 0.000 1.163 147 Y CB -1.087 37.446 38.460 0.121 0.000 0.974 147 Y HN 0.172 nan 8.280 nan 0.000 0.511 148 V N -1.532 118.328 119.914 -0.089 0.000 2.453 148 V HA -0.210 3.904 4.120 -0.010 0.000 0.247 148 V C 2.280 178.302 176.094 -0.121 0.000 1.048 148 V CA 1.257 63.374 62.300 -0.305 0.000 1.049 148 V CB -0.901 30.400 31.823 -0.870 0.000 0.672 148 V HN 0.196 nan 8.190 nan 0.000 0.457 149 V N 0.019 119.884 119.914 -0.083 0.000 2.295 149 V HA -0.237 3.877 4.120 -0.010 0.000 0.246 149 V C 2.323 178.434 176.094 0.028 0.000 1.049 149 V CA 1.924 64.210 62.300 -0.025 0.000 1.024 149 V CB -0.529 31.289 31.823 -0.010 0.000 0.648 149 V HN 0.442 nan 8.190 nan 0.000 0.447 150 L N -0.366 120.898 121.223 0.068 0.000 2.131 150 L HA -0.170 4.164 4.340 -0.010 0.000 0.210 150 L C 2.561 179.487 176.870 0.094 0.000 1.092 150 L CA 1.755 56.647 54.840 0.087 0.000 0.759 150 L CB -0.912 41.214 42.059 0.111 0.000 0.903 150 L HN 0.353 nan 8.230 nan 0.000 0.435 151 T N -0.851 113.783 114.554 0.134 0.000 2.770 151 T HA -0.125 4.219 4.350 -0.010 0.000 0.263 151 T C 2.020 176.799 174.700 0.131 0.000 1.039 151 T CA 1.211 63.422 62.100 0.184 0.000 1.142 151 T CB -0.133 68.926 68.868 0.318 0.000 0.868 151 T HN 0.037 nan 8.240 nan 0.000 0.435 152 V N 1.733 121.704 119.914 0.096 0.000 2.332 152 V HA -0.171 3.943 4.120 -0.010 0.000 0.248 152 V C 2.819 178.937 176.094 0.040 0.000 1.055 152 V CA 1.768 64.110 62.300 0.070 0.000 1.038 152 V CB -1.052 30.797 31.823 0.043 0.000 0.651 152 V HN 0.529 nan 8.190 nan 0.000 0.450 153 A N -0.518 122.317 122.820 0.026 0.000 2.014 153 A HA 0.099 4.413 4.320 -0.010 0.000 0.218 153 A C 2.251 179.828 177.584 -0.011 0.000 1.163 153 A CA 1.615 53.651 52.037 -0.002 0.000 0.652 153 A CB -0.418 18.572 19.000 -0.016 0.000 0.808 153 A HN 0.559 nan 8.150 nan 0.000 0.449 154 A N -1.140 121.687 122.820 0.011 0.000 2.132 154 A HA 0.295 4.609 4.320 -0.010 0.000 0.213 154 A C 1.891 179.479 177.584 0.006 0.000 1.154 154 A CA 0.866 52.904 52.037 0.000 0.000 0.753 154 A CB -0.353 18.659 19.000 0.019 0.000 0.826 154 A HN 0.445 nan 8.150 nan 0.000 0.469 155 L N 0.475 121.713 121.223 0.026 0.000 2.046 155 L HA -0.008 4.326 4.340 -0.010 0.000 0.208 155 L C -0.855 176.001 176.870 -0.023 0.000 1.077 155 L CA 2.031 56.880 54.840 0.015 0.000 0.747 155 L CB -0.834 41.254 42.059 0.047 0.000 0.896 155 L HN 0.148 nan 8.230 nan 0.000 0.432 156 P HA -0.169 nan 4.420 nan 0.000 0.215 156 P C 1.992 179.268 177.300 -0.040 0.000 1.153 156 P CA 1.739 64.819 63.100 -0.033 0.000 0.853 156 P CB -0.054 31.628 31.700 -0.029 0.000 0.788 157 M N -1.633 117.943 119.600 -0.040 0.000 2.132 157 M HA -0.116 4.358 4.480 -0.010 0.000 0.263 157 M C 2.084 178.359 176.300 -0.041 0.000 1.065 157 M CA 1.675 56.948 55.300 -0.044 0.000 1.122 157 M CB -0.871 31.698 32.600 -0.052 0.000 1.365 157 M HN -0.083 nan 8.290 nan 0.000 0.411 158 L N -0.204 120.998 121.223 -0.036 0.000 2.131 158 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 158 L C 2.414 179.251 176.870 -0.054 0.000 1.092 158 L CA 1.237 56.057 54.840 -0.033 0.000 0.759 158 L CB -0.580 41.471 42.059 -0.015 0.000 0.903 158 L HN 0.277 nan 8.230 nan 0.000 0.435 159 K N -0.183 120.174 120.400 -0.072 0.000 2.026 159 K HA -0.235 4.079 4.320 -0.010 0.000 0.208 159 K C 2.173 178.737 176.600 -0.060 0.000 1.048 159 K CA 1.488 57.723 56.287 -0.086 0.000 0.929 159 K CB -0.160 32.286 32.500 -0.090 0.000 0.713 159 K HN 0.303 nan 8.250 nan 0.000 0.439 160 Q N 0.210 119.980 119.800 -0.049 0.000 2.152 160 Q HA -0.139 4.195 4.340 -0.010 0.000 0.206 160 Q C 1.586 177.564 176.000 -0.036 0.000 0.985 160 Q CA 1.985 57.763 55.803 -0.041 0.000 0.863 160 Q CB 0.067 28.781 28.738 -0.040 0.000 0.904 160 Q HN 0.302 nan 8.270 nan 0.000 0.422 161 S N -0.614 115.065 115.700 -0.035 0.000 2.575 161 S HA 0.126 4.590 4.470 -0.010 0.000 0.237 161 S C -0.071 174.516 174.600 -0.022 0.000 0.975 161 S CA -0.478 57.705 58.200 -0.028 0.000 0.960 161 S CB 0.204 63.388 63.200 -0.027 0.000 0.822 161 S HN 0.275 nan 8.310 nan 0.000 0.472 162 N N 2.027 120.709 118.700 -0.029 0.000 2.686 162 N HA -0.121 4.613 4.740 -0.010 0.000 0.261 162 N C 0.490 175.993 175.510 -0.012 0.000 1.001 162 N CA 1.022 54.057 53.050 -0.024 0.000 0.764 162 N CB -1.417 37.061 38.487 -0.015 0.000 0.898 162 N HN 0.739 nan 8.380 nan 0.000 0.544 163 G N -0.775 108.016 108.800 -0.015 0.000 2.508 163 G HA2 0.560 4.514 3.960 -0.010 0.000 0.278 163 G HA3 0.560 4.514 3.960 -0.010 0.000 0.278 163 G C -0.295 174.616 174.900 0.018 0.000 1.389 163 G CA -0.185 44.916 45.100 0.001 0.000 1.050 163 G HN 0.223 nan 8.290 nan 0.000 0.522 164 S N -1.192 114.524 115.700 0.027 0.000 2.536 164 S HA 0.551 5.015 4.470 -0.010 0.000 0.287 164 S C -0.772 173.852 174.600 0.039 0.000 1.101 164 S CA -0.304 57.919 58.200 0.038 0.000 0.950 164 S CB 1.661 64.880 63.200 0.031 0.000 1.056 164 S HN 0.448 nan 8.310 nan 0.000 0.481 165 I N 2.155 122.757 120.570 0.052 0.000 2.378 165 I HA 0.478 4.642 4.170 -0.010 0.000 0.291 165 I C -0.999 175.098 176.117 -0.034 0.000 0.992 165 I CA -0.833 60.485 61.300 0.031 0.000 1.154 165 I CB 1.743 39.805 38.000 0.103 0.000 1.315 165 I HN 0.249 nan 8.210 nan 0.000 0.448 166 V N 7.190 127.059 119.914 -0.076 0.000 2.350 166 V HA 0.347 4.461 4.120 -0.010 0.000 0.285 166 V C -0.122 175.868 176.094 -0.174 0.000 1.014 166 V CA -0.682 61.553 62.300 -0.109 0.000 0.831 166 V CB 1.722 33.500 31.823 -0.075 0.000 1.000 166 V HN 0.390 nan 8.190 nan 0.000 0.433 167 V N 5.900 125.677 119.914 -0.228 0.000 2.370 167 V HA 0.398 4.512 4.120 -0.010 0.000 0.283 167 V C 0.051 176.077 176.094 -0.114 0.000 1.023 167 V CA -0.574 61.580 62.300 -0.244 0.000 0.857 167 V CB 1.916 33.430 31.823 -0.515 0.000 0.985 167 V HN 0.618 nan 8.190 nan 0.000 0.443 168 V N 4.588 124.489 119.914 -0.021 0.000 2.432 168 V HA 0.573 4.687 4.120 -0.010 0.000 0.275 168 V C 0.380 176.478 176.094 0.008 0.000 1.043 168 V CA 0.331 62.627 62.300 -0.008 0.000 0.925 168 V CB 1.257 33.087 31.823 0.012 0.000 0.985 168 V HN 0.947 nan 8.190 nan 0.000 0.466 169 S N 3.220 118.904 115.700 -0.026 0.000 2.998 169 S HA 0.872 5.336 4.470 -0.010 0.000 0.323 169 S C -0.516 174.095 174.600 0.018 0.000 1.141 169 S CA -0.303 57.874 58.200 -0.038 0.000 0.873 169 S CB 2.155 65.306 63.200 -0.081 0.000 1.315 169 S HN 0.805 nan 8.310 nan 0.000 0.637 170 S N 0.006 115.728 115.700 0.037 0.000 2.638 170 S HA 0.479 4.943 4.470 -0.010 0.000 0.274 170 S C 0.876 175.556 174.600 0.133 0.000 1.157 170 S CA -0.841 57.435 58.200 0.127 0.000 0.826 170 S CB 0.831 64.200 63.200 0.281 0.000 1.139 170 S HN 0.607 nan 8.310 nan 0.000 0.474 171 L N 0.900 122.226 121.223 0.172 0.000 2.051 171 L HA -0.204 4.130 4.340 -0.010 0.000 0.214 171 L C 2.601 179.684 176.870 0.355 0.000 1.076 171 L CA 1.940 56.928 54.840 0.248 0.000 0.758 171 L CB -0.668 41.549 42.059 0.263 0.000 0.890 171 L HN 0.939 nan 8.230 nan 0.000 0.433 172 A N -0.239 122.807 122.820 0.377 0.000 2.216 172 A HA -0.013 4.301 4.320 -0.010 0.000 0.214 172 A C 2.027 179.892 177.584 0.469 0.000 1.160 172 A CA 1.275 53.629 52.037 0.530 0.000 0.725 172 A CB -0.760 18.534 19.000 0.489 0.000 0.784 172 A HN 0.478 nan 8.150 nan 0.000 0.472 173 G N -1.852 107.058 108.800 0.183 0.000 3.233 173 G HA2 0.221 4.175 3.960 -0.010 0.000 0.234 173 G HA3 0.221 4.175 3.960 -0.010 0.000 0.234 173 G C 1.229 175.735 174.900 -0.656 0.000 1.137 173 G CA 0.071 45.078 45.100 -0.155 0.000 0.763 173 G HN 0.270 nan 8.290 nan 0.000 0.549 174 K N -0.389 119.843 120.400 -0.280 0.000 2.485 174 K HA 0.243 4.557 4.320 -0.010 0.000 0.200 174 K C 0.812 177.414 176.600 0.003 0.000 1.352 174 K CA 0.503 56.648 56.287 -0.237 0.000 0.953 174 K CB 0.781 33.283 32.500 0.004 0.000 1.387 174 K HN 0.303 nan 8.250 nan 0.000 0.512 175 V N -1.928 118.107 119.914 0.201 0.000 3.164 175 V HA 0.876 4.990 4.120 -0.010 0.000 0.313 175 V C -0.899 175.342 176.094 0.246 0.000 1.188 175 V CA -1.326 61.096 62.300 0.203 0.000 1.058 175 V CB 1.605 33.435 31.823 0.012 0.000 1.110 175 V HN 0.030 nan 8.190 nan 0.000 0.453 176 A N 0.623 123.446 122.820 0.005 0.000 2.276 176 A HA 0.867 5.181 4.320 -0.010 0.000 0.316 176 A C -1.195 176.254 177.584 -0.224 0.000 1.229 176 A CA -0.425 51.595 52.037 -0.029 0.000 0.851 176 A CB 0.250 19.217 19.000 -0.056 0.000 1.165 176 A HN 0.869 nan 8.150 nan 0.000 0.513 177 Y N 1.678 122.028 120.300 0.085 0.000 2.598 177 Y HA 0.635 5.179 4.550 -0.011 0.000 0.340 177 Y C -1.960 173.971 175.900 0.052 0.000 1.038 177 Y CA -1.916 56.227 58.100 0.070 0.000 1.100 177 Y CB 1.597 40.109 38.460 0.087 0.000 1.281 177 Y HN 0.547 nan 8.280 nan 0.000 0.488 178 P HA 0.443 nan 4.420 nan 0.000 0.283 178 P C -0.271 177.112 177.300 0.139 0.000 1.271 178 P CA -0.551 62.634 63.100 0.141 0.000 0.841 178 P CB 1.354 33.118 31.700 0.106 0.000 1.122 179 M N -1.907 117.764 119.600 0.117 0.000 2.990 179 M HA -0.176 4.298 4.480 -0.010 0.000 0.206 179 M C 0.068 176.434 176.300 0.110 0.000 0.594 179 M CA 1.184 56.545 55.300 0.102 0.000 0.787 179 M CB -1.670 30.970 32.600 0.067 0.000 2.812 179 M HN 0.275 nan 8.290 nan 0.000 0.300 180 V N -3.842 116.153 119.914 0.135 0.000 2.792 180 V HA 0.704 4.818 4.120 -0.010 0.000 0.360 180 V C 1.132 177.339 176.094 0.188 0.000 1.306 180 V CA 0.282 62.680 62.300 0.162 0.000 1.245 180 V CB 0.081 31.986 31.823 0.137 0.000 1.382 180 V HN 0.314 nan 8.190 nan 0.000 0.636 181 A N 1.219 124.116 122.820 0.130 0.000 1.933 181 A HA 0.152 4.466 4.320 -0.010 0.000 0.218 181 A C 2.347 179.906 177.584 -0.041 0.000 1.175 181 A CA 2.329 54.368 52.037 0.004 0.000 0.628 181 A CB -0.405 18.531 19.000 -0.106 0.000 0.814 181 A HN 1.210 nan 8.150 nan 0.000 0.444 182 A N -1.580 121.252 122.820 0.020 0.000 1.872 182 A HA -0.013 4.301 4.320 -0.010 0.000 0.214 182 A C 2.119 179.684 177.584 -0.033 0.000 1.187 182 A CA 1.485 53.470 52.037 -0.085 0.000 0.614 182 A CB -0.864 17.993 19.000 -0.238 0.000 0.826 182 A HN 0.674 nan 8.150 nan 0.000 0.442 183 Y N 0.821 121.100 120.300 -0.036 0.000 2.081 183 Y HA -0.249 4.295 4.550 -0.011 0.000 0.280 183 Y C 2.910 178.827 175.900 0.029 0.000 1.163 183 Y CA 2.116 60.219 58.100 0.005 0.000 1.135 183 Y CB -0.604 37.896 38.460 0.067 0.000 0.970 183 Y HN 0.300 nan 8.280 nan 0.000 0.498 184 S N -0.241 115.564 115.700 0.174 0.000 2.400 184 S HA -0.228 4.236 4.470 -0.010 0.000 0.232 184 S C 2.175 176.802 174.600 0.046 0.000 1.025 184 S CA 1.194 59.489 58.200 0.158 0.000 0.993 184 S CB -0.819 62.474 63.200 0.155 0.000 0.808 184 S HN 0.654 nan 8.310 nan 0.000 0.478 185 A N 1.069 123.832 122.820 -0.094 0.000 1.898 185 A HA -0.058 4.256 4.320 -0.010 0.000 0.216 185 A C 2.420 179.922 177.584 -0.138 0.000 1.181 185 A CA 2.124 54.066 52.037 -0.158 0.000 0.620 185 A CB -1.142 17.743 19.000 -0.193 0.000 0.819 185 A HN 0.762 nan 8.150 nan 0.000 0.442 186 S N -0.471 115.130 115.700 -0.165 0.000 2.383 186 S HA -0.127 4.337 4.470 -0.010 0.000 0.227 186 S C 1.885 176.373 174.600 -0.187 0.000 1.026 186 S CA 1.275 59.356 58.200 -0.198 0.000 0.981 186 S CB -0.230 62.860 63.200 -0.184 0.000 0.818 186 S HN 0.384 nan 8.310 nan 0.000 0.472 187 K N 0.979 121.258 120.400 -0.202 0.000 2.057 187 K HA 0.120 4.434 4.320 -0.010 0.000 0.206 187 K C 1.734 178.309 176.600 -0.042 0.000 1.050 187 K CA 1.097 57.279 56.287 -0.176 0.000 0.935 187 K CB -0.922 31.419 32.500 -0.265 0.000 0.715 187 K HN 0.519 nan 8.250 nan 0.000 0.439 188 F N 1.362 121.225 119.950 -0.144 0.000 2.134 188 F HA -0.235 4.287 4.527 -0.010 0.000 0.299 188 F C 2.457 178.182 175.800 -0.125 0.000 1.097 188 F CA 1.201 59.142 58.000 -0.098 0.000 1.264 188 F CB -0.379 38.563 39.000 -0.096 0.000 1.001 188 F HN 0.036 nan 8.300 nan 0.000 0.479 189 A N 0.362 123.139 122.820 -0.072 0.000 1.908 189 A HA -0.197 4.117 4.320 -0.010 0.000 0.218 189 A C 2.214 179.733 177.584 -0.108 0.000 1.181 189 A CA 1.590 53.410 52.037 -0.362 0.000 0.627 189 A CB -1.150 17.230 19.000 -1.034 0.000 0.818 189 A HN 0.396 nan 8.150 nan 0.000 0.445 190 L N -0.574 120.708 121.223 0.098 0.000 1.990 190 L HA -0.269 4.065 4.340 -0.010 0.000 0.213 190 L C 2.559 179.689 176.870 0.433 0.000 1.072 190 L CA 1.982 57.097 54.840 0.459 0.000 0.755 190 L CB -0.683 41.526 42.059 0.250 0.000 0.889 190 L HN 0.451 nan 8.230 nan 0.000 0.432 191 D N -0.030 120.467 120.400 0.162 0.000 2.092 191 D HA -0.156 4.478 4.640 -0.010 0.000 0.193 191 D C 2.058 178.431 176.300 0.122 0.000 0.994 191 D CA 1.642 55.697 54.000 0.092 0.000 0.828 191 D CB -0.238 40.518 40.800 -0.072 0.000 0.963 191 D HN 0.257 nan 8.370 nan 0.000 0.450 192 G N -0.755 108.103 108.800 0.096 0.000 2.418 192 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.217 192 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.217 192 G C 1.674 176.639 174.900 0.109 0.000 1.158 192 G CA 0.710 45.857 45.100 0.078 0.000 0.771 192 G HN 0.376 nan 8.290 nan 0.000 0.545 193 F N 0.306 120.287 119.950 0.053 0.000 2.074 193 F HA 0.155 4.676 4.527 -0.010 0.000 0.293 193 F C 2.349 178.087 175.800 -0.103 0.000 1.116 193 F CA 1.227 59.217 58.000 -0.016 0.000 1.212 193 F CB -0.066 38.967 39.000 0.054 0.000 0.998 193 F HN 0.104 nan 8.300 nan 0.000 0.471 194 F N 0.116 120.147 119.950 0.135 0.000 2.234 194 F HA -0.143 4.378 4.527 -0.010 0.000 0.299 194 F C 2.592 178.322 175.800 -0.117 0.000 1.087 194 F CA 1.365 59.361 58.000 -0.008 0.000 1.340 194 F CB -0.858 38.223 39.000 0.136 0.000 1.031 194 F HN -0.109 nan 8.300 nan 0.000 0.500 195 S N -1.075 114.680 115.700 0.092 0.000 2.423 195 S HA -0.166 4.298 4.470 -0.010 0.000 0.231 195 S C 2.227 176.781 174.600 -0.076 0.000 1.014 195 S CA 1.155 59.365 58.200 0.016 0.000 0.965 195 S CB -0.325 62.895 63.200 0.032 0.000 0.785 195 S HN 0.351 nan 8.310 nan 0.000 0.495 196 S N 1.984 117.590 115.700 -0.157 0.000 2.348 196 S HA -0.025 4.439 4.470 -0.010 0.000 0.219 196 S C 1.955 176.362 174.600 -0.321 0.000 1.033 196 S CA 1.153 59.224 58.200 -0.215 0.000 0.974 196 S CB -0.434 62.621 63.200 -0.243 0.000 0.868 196 S HN 0.622 nan 8.310 nan 0.000 0.459 197 I N 0.159 120.418 120.570 -0.518 0.000 2.493 197 I HA -0.037 4.127 4.170 -0.010 0.000 0.254 197 I C 2.436 178.134 176.117 -0.697 0.000 1.160 197 I CA 1.353 62.253 61.300 -0.666 0.000 1.445 197 I CB -0.500 36.994 38.000 -0.844 0.000 1.086 197 I HN 0.197 nan 8.210 nan 0.000 0.433 198 R N 2.038 122.300 120.500 -0.396 0.000 2.096 198 R HA -0.199 4.135 4.340 -0.010 0.000 0.240 198 R C 2.263 178.477 176.300 -0.143 0.000 1.139 198 R CA 2.025 57.996 56.100 -0.215 0.000 0.952 198 R CB -0.205 30.067 30.300 -0.047 0.000 0.854 198 R HN 0.429 nan 8.270 nan 0.000 0.436 199 K N 0.243 120.570 120.400 -0.122 0.000 2.097 199 K HA -0.165 4.149 4.320 -0.010 0.000 0.206 199 K C 2.042 178.608 176.600 -0.056 0.000 1.049 199 K CA 1.908 58.161 56.287 -0.056 0.000 0.933 199 K CB -0.094 32.380 32.500 -0.044 0.000 0.717 199 K HN 0.444 nan 8.250 nan 0.000 0.442 200 E N 0.056 120.173 120.200 -0.139 0.000 2.077 200 E HA -0.190 4.154 4.350 -0.010 0.000 0.193 200 E C 1.947 178.600 176.600 0.088 0.000 0.989 200 E CA 1.151 57.508 56.400 -0.071 0.000 0.800 200 E CB -0.189 29.427 29.700 -0.140 0.000 0.746 200 E HN 0.326 nan 8.360 nan 0.000 0.452 201 Y N 0.942 121.235 120.300 -0.012 0.000 2.224 201 Y HA -0.152 4.391 4.550 -0.010 0.000 0.289 201 Y C 2.727 178.632 175.900 0.009 0.000 1.146 201 Y CA 0.679 58.780 58.100 0.002 0.000 1.182 201 Y CB -1.050 37.416 38.460 0.011 0.000 0.983 201 Y HN -0.001 nan 8.280 nan 0.000 0.524 202 S N -0.245 115.555 115.700 0.167 0.000 2.399 202 S HA -0.106 4.358 4.470 -0.010 0.000 0.231 202 S C 2.014 176.662 174.600 0.079 0.000 1.022 202 S CA 1.416 59.680 58.200 0.106 0.000 0.983 202 S CB -0.541 62.707 63.200 0.080 0.000 0.803 202 S HN 0.323 nan 8.310 nan 0.000 0.480 203 V N -0.143 119.813 119.914 0.070 0.000 3.307 203 V HA 0.257 4.371 4.120 -0.010 0.000 0.253 203 V C 1.748 177.872 176.094 0.050 0.000 1.149 203 V CA 1.045 63.375 62.300 0.049 0.000 1.112 203 V CB -0.201 31.640 31.823 0.031 0.000 0.777 203 V HN 0.517 nan 8.190 nan 0.000 0.464 204 S N 0.255 115.999 115.700 0.073 0.000 2.593 204 S HA 0.138 4.602 4.470 -0.010 0.000 0.217 204 S C 0.922 175.550 174.600 0.047 0.000 0.966 204 S CA -0.158 58.080 58.200 0.063 0.000 0.914 204 S CB -0.329 62.924 63.200 0.088 0.000 0.776 204 S HN 0.623 nan 8.310 nan 0.000 0.523 205 R N -0.032 120.500 120.500 0.054 0.000 3.333 205 R HA -0.109 4.225 4.340 -0.010 0.000 0.256 205 R C -0.914 175.391 176.300 0.008 0.000 1.010 205 R CA 0.381 56.502 56.100 0.035 0.000 0.680 205 R CB -3.137 27.176 30.300 0.021 0.000 1.102 205 R HN 0.449 nan 8.270 nan 0.000 0.440 206 V N 1.819 121.736 119.914 0.006 0.000 2.385 206 V HA 0.094 4.208 4.120 -0.010 0.000 0.269 206 V C 1.272 177.305 176.094 -0.102 0.000 1.043 206 V CA -0.439 61.787 62.300 -0.122 0.000 0.906 206 V CB 1.507 33.114 31.823 -0.358 0.000 0.995 206 V HN 0.200 nan 8.190 nan 0.000 0.467 207 N N 4.836 123.482 118.700 -0.090 0.000 3.091 207 N HA 0.117 4.851 4.740 -0.010 0.000 0.301 207 N C -0.661 174.819 175.510 -0.050 0.000 1.325 207 N CA 0.116 53.142 53.050 -0.040 0.000 1.143 207 N CB 0.102 38.575 38.487 -0.024 0.000 1.450 207 N HN 0.446 nan 8.380 nan 0.000 0.542 208 V N 0.933 120.800 119.914 -0.078 0.000 2.417 208 V HA 0.381 4.495 4.120 -0.010 0.000 0.291 208 V C 0.260 176.418 176.094 0.107 0.000 1.024 208 V CA -0.945 61.341 62.300 -0.023 0.000 0.861 208 V CB 1.428 33.186 31.823 -0.108 0.000 0.985 208 V HN 0.407 nan 8.190 nan 0.000 0.436 209 S N 5.635 121.391 115.700 0.094 0.000 2.617 209 S HA 0.775 5.239 4.470 -0.010 0.000 0.269 209 S C -0.529 174.148 174.600 0.128 0.000 1.292 209 S CA -0.625 57.641 58.200 0.109 0.000 1.010 209 S CB 1.275 64.514 63.200 0.066 0.000 0.944 209 S HN 0.513 nan 8.310 nan 0.000 0.536 210 I N 1.410 122.048 120.570 0.114 0.000 2.478 210 I HA 0.301 4.465 4.170 -0.010 0.000 0.287 210 I C -0.820 175.317 176.117 0.032 0.000 1.042 210 I CA -0.436 60.921 61.300 0.095 0.000 1.067 210 I CB 2.315 40.403 38.000 0.148 0.000 1.233 210 I HN 0.614 nan 8.210 nan 0.000 0.431 211 T N 6.738 121.281 114.554 -0.019 0.000 2.815 211 T HA 0.433 4.777 4.350 -0.010 0.000 0.289 211 T C -0.576 174.063 174.700 -0.101 0.000 1.000 211 T CA -0.386 61.683 62.100 -0.051 0.000 0.958 211 T CB 1.493 70.329 68.868 -0.053 0.000 0.944 211 T HN 0.221 nan 8.240 nan 0.000 0.442 212 L N 3.988 125.148 121.223 -0.105 0.000 2.275 212 L HA 0.548 4.882 4.340 -0.010 0.000 0.288 212 L C -0.716 176.041 176.870 -0.190 0.000 1.046 212 L CA -0.397 54.361 54.840 -0.138 0.000 0.805 212 L CB 0.237 42.232 42.059 -0.107 0.000 1.193 212 L HN 0.752 nan 8.230 nan 0.000 0.426 213 C N 5.050 124.247 119.300 -0.171 0.000 2.264 213 C HA 0.540 4.994 4.460 -0.010 0.000 0.324 213 C C 0.049 174.937 174.990 -0.170 0.000 1.267 213 C CA -1.161 57.748 59.018 -0.183 0.000 1.618 213 C CB 0.460 28.128 27.740 -0.120 0.000 2.278 213 C HN 0.538 nan 8.230 nan 0.000 0.499 214 V N 5.940 125.696 119.914 -0.264 0.000 2.364 214 V HA 0.396 4.510 4.120 -0.010 0.000 0.272 214 V C 0.028 176.133 176.094 0.019 0.000 1.036 214 V CA -0.006 62.210 62.300 -0.141 0.000 0.880 214 V CB 0.581 32.276 31.823 -0.212 0.000 0.991 214 V HN 0.696 nan 8.190 nan 0.000 0.460 215 L N 4.362 125.631 121.223 0.076 0.000 2.346 215 L HA 0.766 5.100 4.340 -0.010 0.000 0.276 215 L C 0.964 177.912 176.870 0.130 0.000 1.006 215 L CA -0.429 54.494 54.840 0.139 0.000 0.817 215 L CB 1.741 43.880 42.059 0.135 0.000 1.272 215 L HN 0.685 nan 8.230 nan 0.000 0.421 216 G N 1.380 110.254 108.800 0.123 0.000 2.504 216 G HA2 0.351 4.305 3.960 -0.010 0.000 0.257 216 G HA3 0.351 4.305 3.960 -0.010 0.000 0.257 216 G C -0.606 174.331 174.900 0.062 0.000 1.451 216 G CA -0.688 44.457 45.100 0.074 0.000 1.059 216 G HN 0.396 nan 8.290 nan 0.000 0.550 217 L N 0.687 121.927 121.223 0.029 0.000 2.477 217 L HA 0.257 4.591 4.340 -0.010 0.000 0.272 217 L C -0.288 176.620 176.870 0.063 0.000 1.157 217 L CA -0.059 54.796 54.840 0.025 0.000 0.889 217 L CB -0.005 42.060 42.059 0.010 0.000 1.158 217 L HN 0.116 nan 8.230 nan 0.000 0.473 218 I N 4.249 124.862 120.570 0.070 0.000 2.493 218 I HA 0.229 4.393 4.170 -0.010 0.000 0.298 218 I C 0.226 176.379 176.117 0.060 0.000 0.998 218 I CA -0.722 60.635 61.300 0.096 0.000 1.137 218 I CB 1.476 39.539 38.000 0.104 0.000 1.310 218 I HN 0.600 nan 8.210 nan 0.000 0.445 219 D N 2.332 122.772 120.400 0.065 0.000 2.841 219 D HA -0.027 4.607 4.640 -0.010 0.000 0.244 219 D C 0.534 176.852 176.300 0.030 0.000 1.228 219 D CA -0.305 53.721 54.000 0.043 0.000 0.872 219 D CB -0.706 40.123 40.800 0.048 0.000 1.082 219 D HN 0.567 nan 8.370 nan 0.000 0.457 220 T N -3.137 111.432 114.554 0.025 0.000 2.910 220 T HA 0.111 4.455 4.350 -0.010 0.000 0.293 220 T C 1.164 175.866 174.700 0.005 0.000 1.015 220 T CA -0.679 61.430 62.100 0.014 0.000 1.094 220 T CB 1.978 70.855 68.868 0.015 0.000 0.968 220 T HN -0.123 nan 8.240 nan 0.000 0.521 221 E N 2.002 122.202 120.200 0.001 0.000 2.065 221 E HA -0.147 4.197 4.350 -0.010 0.000 0.201 221 E C 2.286 178.881 176.600 -0.008 0.000 1.016 221 E CA 2.063 58.460 56.400 -0.005 0.000 0.818 221 E CB -0.958 28.738 29.700 -0.006 0.000 0.749 221 E HN 0.881 nan 8.360 nan 0.000 0.453 222 T N 1.108 115.658 114.554 -0.006 0.000 2.788 222 T HA -0.079 4.265 4.350 -0.010 0.000 0.268 222 T C 1.942 176.631 174.700 -0.018 0.000 1.044 222 T CA 1.467 63.562 62.100 -0.008 0.000 1.139 222 T CB -0.204 68.665 68.868 0.002 0.000 0.867 222 T HN 0.279 nan 8.240 nan 0.000 0.454 223 A N 1.551 124.360 122.820 -0.018 0.000 1.968 223 A HA 0.053 4.367 4.320 -0.010 0.000 0.217 223 A C 2.280 179.844 177.584 -0.033 0.000 1.169 223 A CA 1.025 53.042 52.037 -0.034 0.000 0.638 223 A CB -0.474 18.510 19.000 -0.026 0.000 0.812 223 A HN 0.309 nan 8.150 nan 0.000 0.446 224 M N -0.497 119.090 119.600 -0.022 0.000 2.319 224 M HA -0.024 4.450 4.480 -0.010 0.000 0.265 224 M C 1.720 178.000 176.300 -0.033 0.000 1.068 224 M CA 1.217 56.502 55.300 -0.026 0.000 1.118 224 M CB -0.793 31.796 32.600 -0.018 0.000 1.395 224 M HN 0.396 nan 8.290 nan 0.000 0.435 225 K N 0.108 120.491 120.400 -0.030 0.000 2.167 225 K HA 0.066 4.380 4.320 -0.010 0.000 0.203 225 K C 2.096 178.676 176.600 -0.034 0.000 1.052 225 K CA 1.033 57.302 56.287 -0.031 0.000 0.956 225 K CB -0.029 32.457 32.500 -0.025 0.000 0.735 225 K HN 0.221 nan 8.250 nan 0.000 0.451 226 A N 1.176 123.973 122.820 -0.038 0.000 1.930 226 A HA -0.099 4.215 4.320 -0.010 0.000 0.217 226 A C 2.107 179.664 177.584 -0.045 0.000 1.175 226 A CA 1.663 53.673 52.037 -0.044 0.000 0.627 226 A CB -0.363 18.602 19.000 -0.058 0.000 0.815 226 A HN 0.209 nan 8.150 nan 0.000 0.443 227 V N -1.537 118.350 119.914 -0.045 0.000 3.621 227 V HA 0.206 4.320 4.120 -0.010 0.000 0.285 227 V C 0.693 176.766 176.094 -0.036 0.000 1.346 227 V CA 0.413 62.690 62.300 -0.038 0.000 1.104 227 V CB -0.843 30.957 31.823 -0.038 0.000 0.913 227 V HN 0.516 nan 8.190 nan 0.000 0.432 228 S N 1.230 116.901 115.700 -0.048 0.000 2.465 228 S HA 0.597 5.061 4.470 -0.010 0.000 0.280 228 S C 0.890 175.462 174.600 -0.047 0.000 1.232 228 S CA 0.530 58.690 58.200 -0.067 0.000 1.066 228 S CB 0.176 63.334 63.200 -0.069 0.000 0.929 228 S HN 2.121 nan 8.310 nan 0.000 0.494 229 G N 2.834 111.608 108.800 -0.043 0.000 2.327 229 G HA2 0.017 3.971 3.960 -0.010 0.000 0.159 229 G HA3 0.017 3.971 3.960 -0.010 0.000 0.159 229 G C -0.354 174.549 174.900 0.005 0.000 1.056 229 G CA -0.176 44.913 45.100 -0.017 0.000 0.751 229 G HN 0.765 nan 8.290 nan 0.000 0.488 233 M N 0.730 120.361 119.600 0.051 0.000 2.654 233 M HA 0.390 4.864 4.480 -0.010 0.000 0.310 233 M C -0.216 176.135 176.300 0.085 0.000 1.211 233 M CA -0.681 54.621 55.300 0.004 0.000 0.947 233 M CB 1.697 34.303 32.600 0.011 0.000 1.647 233 M HN 0.587 nan 8.290 nan 0.000 0.481 234 Q N 1.049 120.875 119.800 0.043 0.000 2.332 234 Q HA 0.579 4.913 4.340 -0.010 0.000 0.263 234 Q C -0.396 175.634 176.000 0.050 0.000 0.979 234 Q CA -0.390 55.451 55.803 0.063 0.000 0.885 234 Q CB 1.101 29.860 28.738 0.035 0.000 1.218 234 Q HN 0.797 nan 8.270 nan 0.000 0.405 235 A N 1.799 124.654 122.820 0.058 0.000 2.313 235 A HA 0.695 5.009 4.320 -0.010 0.000 0.261 235 A C -0.547 177.069 177.584 0.053 0.000 1.090 235 A CA -0.119 51.949 52.037 0.051 0.000 0.807 235 A CB 0.592 19.622 19.000 0.050 0.000 1.055 235 A HN 0.752 nan 8.150 nan 0.000 0.492 236 A N 1.323 124.189 122.820 0.076 0.000 2.340 236 A HA 0.796 5.110 4.320 -0.010 0.000 0.331 236 A C -2.764 174.925 177.584 0.176 0.000 1.140 236 A CA -1.971 50.138 52.037 0.121 0.000 0.801 236 A CB 0.781 19.851 19.000 0.118 0.000 1.234 236 A HN 0.610 nan 8.150 nan 0.000 0.469 237 P HA 0.136 nan 4.420 nan 0.000 0.276 237 P C 0.145 177.524 177.300 0.132 0.000 1.230 237 P CA -0.253 62.931 63.100 0.141 0.000 0.776 237 P CB 0.960 32.736 31.700 0.128 0.000 0.888 238 K N 2.614 123.067 120.400 0.088 0.000 2.097 238 K HA -0.232 4.082 4.320 -0.010 0.000 0.206 238 K C 1.711 178.343 176.600 0.054 0.000 1.049 238 K CA 1.568 57.889 56.287 0.056 0.000 0.933 238 K CB -0.481 32.043 32.500 0.040 0.000 0.717 238 K HN 0.317 nan 8.250 nan 0.000 0.442 239 E N 1.937 122.190 120.200 0.089 0.000 2.038 239 E HA -0.267 4.077 4.350 -0.010 0.000 0.195 239 E C 2.135 178.847 176.600 0.187 0.000 1.000 239 E CA 1.863 58.361 56.400 0.164 0.000 0.803 239 E CB -0.126 29.657 29.700 0.138 0.000 0.750 239 E HN 0.517 nan 8.360 nan 0.000 0.448 240 E N -0.548 119.699 120.200 0.079 0.000 2.106 240 E HA -0.199 4.145 4.350 -0.010 0.000 0.192 240 E C 2.129 178.549 176.600 -0.301 0.000 0.984 240 E CA 1.165 57.548 56.400 -0.028 0.000 0.806 240 E CB -0.296 29.457 29.700 0.087 0.000 0.750 240 E HN 0.494 nan 8.360 nan 0.000 0.458 241 C N 0.272 119.343 119.300 -0.382 0.000 2.425 241 C HA 0.006 4.460 4.460 -0.010 0.000 0.277 241 C C 2.828 177.581 174.990 -0.395 0.000 1.280 241 C CA 1.257 59.852 59.018 -0.705 0.000 1.744 241 C CB -1.092 26.444 27.740 -0.339 0.000 1.989 241 C HN 0.573 nan 8.230 nan 0.000 0.491 242 A N -0.002 122.711 122.820 -0.179 0.000 1.933 242 A HA -0.077 4.237 4.320 -0.010 0.000 0.218 242 A C 2.065 179.520 177.584 -0.215 0.000 1.175 242 A CA 1.814 53.797 52.037 -0.090 0.000 0.628 242 A CB -0.734 18.340 19.000 0.124 0.000 0.814 242 A HN 0.611 nan 8.150 nan 0.000 0.444 243 L N -0.254 120.729 121.223 -0.400 0.000 2.072 243 L HA -0.072 4.262 4.340 -0.010 0.000 0.205 243 L C 2.160 178.774 176.870 -0.427 0.000 1.079 243 L CA 2.014 56.519 54.840 -0.558 0.000 0.752 243 L CB -0.651 41.006 42.059 -0.671 0.000 0.906 243 L HN 0.329 nan 8.230 nan 0.000 0.436 244 E N -0.097 119.867 120.200 -0.393 0.000 2.110 244 E HA -0.212 4.132 4.350 -0.010 0.000 0.193 244 E C 2.340 178.768 176.600 -0.286 0.000 0.988 244 E CA 1.568 57.766 56.400 -0.335 0.000 0.804 244 E CB -0.299 29.202 29.700 -0.332 0.000 0.745 244 E HN 0.569 nan 8.360 nan 0.000 0.458 245 I N 0.768 121.180 120.570 -0.263 0.000 2.127 245 I HA -0.291 3.873 4.170 -0.010 0.000 0.241 245 I C 2.445 178.453 176.117 -0.182 0.000 1.075 245 I CA 1.075 62.263 61.300 -0.188 0.000 1.334 245 I CB -0.298 37.614 38.000 -0.146 0.000 1.040 245 I HN 0.036 nan 8.210 nan 0.000 0.405 246 I N 0.499 120.950 120.570 -0.199 0.000 2.163 246 I HA -0.315 3.848 4.170 -0.010 0.000 0.243 246 I C 2.547 178.506 176.117 -0.263 0.000 1.085 246 I CA 1.481 62.681 61.300 -0.166 0.000 1.347 246 I CB -0.450 37.479 38.000 -0.119 0.000 1.044 246 I HN 0.156 nan 8.210 nan 0.000 0.408 247 K N 0.717 120.795 120.400 -0.535 0.000 2.020 247 K HA -0.179 4.135 4.320 -0.010 0.000 0.212 247 K C 2.189 178.584 176.600 -0.341 0.000 1.050 247 K CA 1.764 57.542 56.287 -0.849 0.000 0.929 247 K CB -0.665 31.277 32.500 -0.930 0.000 0.714 247 K HN 0.484 nan 8.250 nan 0.000 0.443 248 G N 0.498 109.161 108.800 -0.229 0.000 2.432 248 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.219 248 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.219 248 G C 1.519 176.378 174.900 -0.068 0.000 1.135 248 G CA 0.983 46.014 45.100 -0.114 0.000 0.767 248 G HN 0.429 nan 8.290 nan 0.000 0.550 249 G N 1.129 109.883 108.800 -0.076 0.000 2.414 249 G HA2 0.070 4.024 3.960 -0.010 0.000 0.215 249 G HA3 0.070 4.024 3.960 -0.010 0.000 0.215 249 G C 2.069 176.977 174.900 0.014 0.000 1.188 249 G CA 1.450 46.531 45.100 -0.031 0.000 0.783 249 G HN 0.587 nan 8.290 nan 0.000 0.537 250 A N 0.340 123.185 122.820 0.041 0.000 1.972 250 A HA 0.120 4.434 4.320 -0.010 0.000 0.219 250 A C 2.315 179.971 177.584 0.121 0.000 1.169 250 A CA 1.150 53.264 52.037 0.130 0.000 0.635 250 A CB -0.323 18.870 19.000 0.321 0.000 0.810 250 A HN 0.359 nan 8.150 nan 0.000 0.446 251 L N -2.198 119.080 121.223 0.092 0.000 2.558 251 L HA 0.107 4.441 4.340 -0.010 0.000 0.225 251 L C 0.597 177.496 176.870 0.049 0.000 1.128 251 L CA 0.110 55.000 54.840 0.083 0.000 0.868 251 L CB -0.062 42.042 42.059 0.075 0.000 1.006 251 L HN 0.393 nan 8.230 nan 0.000 0.454 252 R N 0.127 120.649 120.500 0.035 0.000 3.531 252 R HA -0.175 4.159 4.340 -0.010 0.000 0.280 252 R C -0.228 176.089 176.300 0.027 0.000 1.130 252 R CA 0.248 56.367 56.100 0.032 0.000 0.757 252 R CB -2.137 28.187 30.300 0.040 0.000 1.218 252 R HN 0.477 nan 8.270 nan 0.000 0.454 253 Q N 0.468 120.277 119.800 0.015 0.000 2.340 253 Q HA 0.093 4.427 4.340 -0.010 0.000 0.249 253 Q C 0.967 176.974 176.000 0.012 0.000 0.957 253 Q CA -0.279 55.534 55.803 0.016 0.000 0.882 253 Q CB 0.792 29.537 28.738 0.011 0.000 1.235 253 Q HN 0.230 nan 8.270 nan 0.000 0.439 254 E N 1.343 121.557 120.200 0.024 0.000 2.051 254 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 254 E C -0.223 176.373 176.600 -0.007 0.000 0.991 254 E CA 1.157 57.570 56.400 0.022 0.000 0.799 254 E CB 0.282 30.005 29.700 0.039 0.000 0.748 254 E HN 0.529 nan 8.360 nan 0.000 0.449 255 E N -0.152 120.043 120.200 -0.008 0.000 2.393 255 E HA 0.472 4.816 4.350 -0.010 0.000 0.273 255 E C -1.348 175.170 176.600 -0.137 0.000 0.918 255 E CA -0.579 55.758 56.400 -0.106 0.000 0.773 255 E CB 3.127 32.773 29.700 -0.091 0.000 1.275 255 E HN -0.188 nan 8.360 nan 0.000 0.451 256 V N 2.355 122.074 119.914 -0.324 0.000 2.482 256 V HA 0.297 4.411 4.120 -0.010 0.000 0.295 256 V C -1.590 174.294 176.094 -0.351 0.000 1.026 256 V CA -0.784 61.393 62.300 -0.205 0.000 0.856 256 V CB 0.800 32.547 31.823 -0.127 0.000 1.001 256 V HN 0.553 nan 8.190 nan 0.000 0.424 257 Y N 4.465 124.796 120.300 0.051 0.000 2.331 257 Y HA 0.640 5.185 4.550 -0.008 0.000 0.338 257 Y C -0.545 175.439 175.900 0.140 0.000 0.992 257 Y CA -0.692 57.452 58.100 0.074 0.000 1.121 257 Y CB 1.587 40.072 38.460 0.040 0.000 1.184 257 Y HN 0.662 nan 8.280 nan 0.000 0.469 258 Y N 3.067 123.433 120.300 0.110 0.000 2.315 258 Y HA 0.470 5.014 4.550 -0.010 0.000 0.324 258 Y C -1.535 174.411 175.900 0.076 0.000 1.062 258 Y CA -0.894 57.248 58.100 0.071 0.000 1.159 258 Y CB 1.358 39.831 38.460 0.022 0.000 1.145 258 Y HN 0.784 nan 8.280 nan 0.000 0.442 259 D N 1.407 121.544 120.400 -0.438 0.000 2.610 259 D HA 0.415 5.048 4.640 -0.010 0.000 0.271 259 D C 0.010 176.063 176.300 -0.411 0.000 1.174 259 D CA -0.425 53.387 54.000 -0.314 0.000 0.949 259 D CB 2.292 43.053 40.800 -0.065 0.000 1.430 259 D HN 0.326 nan 8.370 nan 0.000 0.467 260 S N -0.616 114.960 115.700 -0.206 0.000 2.436 260 S HA 0.054 4.518 4.470 -0.010 0.000 0.228 260 S C 0.721 175.285 174.600 -0.060 0.000 1.014 260 S CA 0.231 58.351 58.200 -0.132 0.000 0.950 260 S CB -0.048 63.123 63.200 -0.047 0.000 0.784 260 S HN 0.394 nan 8.310 nan 0.000 0.504 261 S N 0.269 115.959 115.700 -0.017 0.000 2.462 261 S HA 0.449 4.913 4.470 -0.010 0.000 0.294 261 S C 0.727 175.376 174.600 0.083 0.000 1.144 261 S CA -0.667 57.576 58.200 0.072 0.000 1.088 261 S CB 0.887 64.154 63.200 0.111 0.000 1.009 261 S HN 0.227 nan 8.310 nan 0.000 0.484 262 L N 3.804 125.092 121.223 0.109 0.000 2.201 262 L HA 0.050 4.384 4.340 -0.010 0.000 0.212 262 L C 1.444 178.313 176.870 -0.002 0.000 1.105 262 L CA 1.050 55.896 54.840 0.011 0.000 0.775 262 L CB -0.258 41.763 42.059 -0.063 0.000 0.913 262 L HN 0.764 nan 8.230 nan 0.000 0.440 263 W N -0.372 120.911 121.300 -0.029 0.000 2.358 263 W HA -0.156 4.503 4.660 -0.003 0.000 0.303 263 W C 2.664 179.168 176.519 -0.025 0.000 1.208 263 W CA 1.455 58.785 57.345 -0.025 0.000 1.274 263 W CB -1.161 28.288 29.460 -0.018 0.000 1.138 263 W HN -0.018 nan 8.180 nan 0.000 0.515 264 T N -0.500 114.180 114.554 0.211 0.000 2.737 264 T HA -0.214 4.130 4.350 -0.010 0.000 0.265 264 T C 1.893 176.631 174.700 0.064 0.000 1.038 264 T CA 2.446 64.622 62.100 0.126 0.000 1.144 264 T CB -0.938 67.996 68.868 0.109 0.000 0.866 264 T HN 0.308 nan 8.240 nan 0.000 0.434 265 T N 1.073 115.649 114.554 0.037 0.000 2.833 265 T HA 0.033 4.377 4.350 -0.010 0.000 0.269 265 T C 1.922 176.566 174.700 -0.093 0.000 1.054 265 T CA 0.912 63.018 62.100 0.010 0.000 1.135 265 T CB -0.558 68.320 68.868 0.018 0.000 0.869 265 T HN 0.318 nan 8.240 nan 0.000 0.466 266 L N -0.649 120.519 121.223 -0.092 0.000 2.354 266 L HA 0.364 4.698 4.340 -0.010 0.000 0.212 266 L C 2.616 179.409 176.870 -0.128 0.000 1.091 266 L CA 0.232 54.989 54.840 -0.139 0.000 0.828 266 L CB -0.287 41.683 42.059 -0.148 0.000 0.973 266 L HN 0.194 nan 8.230 nan 0.000 0.461 267 L N -0.529 120.658 121.223 -0.061 0.000 2.095 267 L HA -0.133 4.200 4.340 -0.010 0.000 0.204 267 L C 2.426 179.265 176.870 -0.052 0.000 1.080 267 L CA 0.769 55.594 54.840 -0.024 0.000 0.759 267 L CB -0.050 42.046 42.059 0.063 0.000 0.914 267 L HN 0.159 nan 8.230 nan 0.000 0.439 268 I N 0.319 120.853 120.570 -0.060 0.000 2.335 268 I HA -0.211 3.953 4.170 -0.010 0.000 0.251 268 I C 1.798 177.822 176.117 -0.154 0.000 1.129 268 I CA 0.756 62.028 61.300 -0.048 0.000 1.402 268 I CB -0.258 37.771 38.000 0.049 0.000 1.069 268 I HN 0.197 nan 8.210 nan 0.000 0.424 269 R N 1.012 121.289 120.500 -0.371 0.000 2.784 269 R HA -0.016 4.318 4.340 -0.010 0.000 0.266 269 R C 0.009 176.216 176.300 -0.155 0.000 1.044 269 R CA 0.105 55.952 56.100 -0.422 0.000 1.151 269 R CB -0.079 29.884 30.300 -0.561 0.000 1.037 269 R HN 0.345 nan 8.270 nan 0.000 0.478 270 N N 1.875 120.528 118.700 -0.078 0.000 2.664 270 N HA 0.234 4.968 4.740 -0.010 0.000 0.257 270 N C -2.149 173.353 175.510 -0.012 0.000 1.108 270 N CA -1.826 51.209 53.050 -0.025 0.000 0.822 270 N CB 1.512 40.004 38.487 0.010 0.000 1.199 270 N HN 0.487 nan 8.380 nan 0.000 0.529 271 P HA 0.061 nan 4.420 nan 0.000 0.231 271 P C 0.808 178.106 177.300 -0.003 0.000 1.168 271 P CA 0.448 63.537 63.100 -0.018 0.000 0.779 271 P CB 0.450 32.130 31.700 -0.033 0.000 0.844 272 S N 0.648 116.350 115.700 0.002 0.000 2.343 272 S HA -0.191 4.273 4.470 -0.010 0.000 0.219 272 S C 2.058 176.674 174.600 0.026 0.000 1.033 272 S CA 1.357 59.564 58.200 0.011 0.000 1.014 272 S CB -0.779 62.431 63.200 0.016 0.000 0.915 272 S HN 0.187 nan 8.310 nan 0.000 0.435 273 R N 1.650 122.172 120.500 0.037 0.000 2.113 273 R HA -0.165 4.169 4.340 -0.010 0.000 0.244 273 R C 1.833 178.171 176.300 0.063 0.000 1.142 273 R CA 1.555 57.690 56.100 0.058 0.000 0.953 273 R CB -0.192 30.142 30.300 0.056 0.000 0.860 273 R HN 0.107 nan 8.270 nan 0.000 0.438 274 K N 0.535 120.965 120.400 0.051 0.000 2.209 274 K HA -0.113 4.201 4.320 -0.010 0.000 0.204 274 K C 2.085 178.723 176.600 0.064 0.000 1.048 274 K CA 1.160 57.481 56.287 0.058 0.000 0.940 274 K CB -0.321 32.201 32.500 0.037 0.000 0.729 274 K HN 0.377 nan 8.250 nan 0.000 0.451 275 I N 0.881 121.474 120.570 0.038 0.000 2.113 275 I HA -0.298 3.866 4.170 -0.010 0.000 0.238 275 I C 2.235 178.359 176.117 0.013 0.000 1.070 275 I CA 1.071 62.389 61.300 0.032 0.000 1.332 275 I CB -0.204 37.797 38.000 0.002 0.000 1.044 275 I HN 0.040 nan 8.210 nan 0.000 0.402 276 L N 0.125 121.327 121.223 -0.035 0.000 2.013 276 L HA -0.289 4.045 4.340 -0.010 0.000 0.212 276 L C 2.482 179.270 176.870 -0.137 0.000 1.073 276 L CA 1.749 56.473 54.840 -0.194 0.000 0.753 276 L CB -0.936 41.147 42.059 0.039 0.000 0.890 276 L HN 0.321 nan 8.230 nan 0.000 0.432 277 E N -0.347 119.909 120.200 0.093 0.000 2.097 277 E HA -0.286 4.058 4.350 -0.010 0.000 0.196 277 E C 2.014 178.686 176.600 0.120 0.000 1.000 277 E CA 1.761 58.257 56.400 0.160 0.000 0.804 277 E CB -0.229 29.553 29.700 0.137 0.000 0.740 277 E HN 0.409 nan 8.360 nan 0.000 0.454 278 F N 1.024 120.961 119.950 -0.021 0.000 2.259 278 F HA -0.077 4.445 4.527 -0.008 0.000 0.298 278 F C 1.785 177.548 175.800 -0.061 0.000 1.088 278 F CA 0.907 58.891 58.000 -0.027 0.000 1.358 278 F CB 0.015 38.997 39.000 -0.030 0.000 1.040 278 F HN -0.086 nan 8.300 nan 0.000 0.505 279 L N -0.947 120.167 121.223 -0.182 0.000 2.027 279 L HA -0.248 4.086 4.340 -0.010 0.000 0.206 279 L C 2.377 179.039 176.870 -0.346 0.000 1.074 279 L CA 1.645 56.279 54.840 -0.344 0.000 0.745 279 L CB -1.014 40.815 42.059 -0.384 0.000 0.898 279 L HN 0.150 nan 8.230 nan 0.000 0.433 280 Y N 0.196 120.437 120.300 -0.099 0.000 2.224 280 Y HA -0.168 4.377 4.550 -0.009 0.000 0.289 280 Y C 2.306 178.131 175.900 -0.125 0.000 1.146 280 Y CA 0.393 58.439 58.100 -0.089 0.000 1.182 280 Y CB -0.505 37.926 38.460 -0.048 0.000 0.983 280 Y HN 0.248 nan 8.280 nan 0.000 0.524 281 S N 0.000 115.687 115.700 -0.022 0.000 2.498 281 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 281 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 281 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517