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 1ne7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLIILEHYS QASEWAAKYI RNRIIQFNPG PEKYFTLGLP TGSTPLGCYK DATA SEQUENCE KLIEYYKNGD LSFKYVKTFN MDEYVGLPRD HPESYHSFMW NNFFKHIDIH DATA SEQUENCE PENTHILDGN AVDLQAECDA FEEKIKAAGG IELFVGGIGP DGHIAFNEPG DATA SEQUENCE SSLVSRTRVK TLAMDTILAN ARFFDGELTK VPTMALTVGV GTVMDAREVM DATA SEQUENCE ILITGAHKAF ALYKAIEEGV NHMWTVSAFQ QHPRTVFVCD EDATLELKVK DATA SEQUENCE TVKYFKGLML VHNKLVDPLY SIKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.430 55.300 0.216 0.000 0.988 1 M CB 0.000 32.741 32.600 0.235 0.000 1.302 2 K N 1.613 122.031 120.400 0.030 0.000 2.323 2 K HA 0.702 5.025 4.320 0.006 0.000 0.259 2 K C -1.777 174.603 176.600 -0.367 0.000 0.947 2 K CA -0.797 55.400 56.287 -0.149 0.000 0.819 2 K CB 2.468 34.737 32.500 -0.385 0.000 1.109 2 K HN 0.613 nan 8.250 nan 0.000 0.429 3 L N 5.225 126.014 121.223 -0.723 0.000 2.294 3 L HA 0.401 4.745 4.340 0.006 0.000 0.283 3 L C -1.132 175.484 176.870 -0.423 0.000 1.015 3 L CA -0.589 53.826 54.840 -0.709 0.000 0.831 3 L CB 0.772 42.084 42.059 -1.246 0.000 1.217 3 L HN 0.473 nan 8.230 nan 0.000 0.420 4 I N 6.595 126.901 120.570 -0.440 0.000 2.331 4 I HA 0.343 4.516 4.170 0.006 0.000 0.292 4 I C -0.028 175.865 176.117 -0.374 0.000 0.998 4 I CA -0.317 60.675 61.300 -0.514 0.000 1.267 4 I CB 1.111 38.452 38.000 -1.099 0.000 1.386 4 I HN 0.533 nan 8.210 nan 0.000 0.476 5 I N 6.614 127.041 120.570 -0.239 0.000 2.382 5 I HA 0.364 4.538 4.170 0.006 0.000 0.286 5 I C -0.478 175.570 176.117 -0.115 0.000 1.002 5 I CA -0.567 60.646 61.300 -0.145 0.000 1.135 5 I CB 1.746 39.711 38.000 -0.057 0.000 1.288 5 I HN 0.192 nan 8.210 nan 0.000 0.448 6 L N 5.084 126.248 121.223 -0.098 0.000 2.313 6 L HA 0.382 4.726 4.340 0.006 0.000 0.268 6 L C 1.341 178.220 176.870 0.014 0.000 1.010 6 L CA -0.170 54.650 54.840 -0.033 0.000 0.814 6 L CB 1.425 43.469 42.059 -0.024 0.000 1.304 6 L HN 0.678 nan 8.230 nan 0.000 0.441 7 E N 0.614 120.847 120.200 0.055 0.000 2.007 7 E HA -0.181 4.172 4.350 0.006 0.000 0.194 7 E C -0.268 176.419 176.600 0.144 0.000 0.999 7 E CA 1.221 57.673 56.400 0.088 0.000 0.811 7 E CB 0.217 29.974 29.700 0.095 0.000 0.762 7 E HN 0.679 nan 8.360 nan 0.000 0.450 8 H N -2.531 116.570 119.070 0.052 0.000 2.797 8 H HA 0.102 4.662 4.556 0.006 0.000 0.362 8 H C 0.318 175.705 175.328 0.099 0.000 1.183 8 H CA -0.425 55.674 56.048 0.085 0.000 1.197 8 H CB 0.906 30.721 29.762 0.088 0.000 1.835 8 H HN 0.073 nan 8.280 nan 0.000 0.567 9 Y N 1.515 121.273 120.300 -0.904 0.000 2.151 9 Y HA -0.262 4.291 4.550 0.005 0.000 0.284 9 Y C 2.526 178.254 175.900 -0.287 0.000 1.166 9 Y CA 2.516 60.283 58.100 -0.555 0.000 1.163 9 Y CB -0.674 37.447 38.460 -0.564 0.000 0.974 9 Y HN 0.583 nan 8.280 nan 0.000 0.511 10 S N -0.319 115.243 115.700 -0.230 0.000 2.359 10 S HA -0.314 4.159 4.470 0.006 0.000 0.224 10 S C 1.923 176.501 174.600 -0.038 0.000 1.035 10 S CA 2.012 60.227 58.200 0.025 0.000 1.018 10 S CB -0.386 63.048 63.200 0.389 0.000 0.876 10 S HN 0.752 nan 8.310 nan 0.000 0.448 11 Q N 0.178 120.011 119.800 0.054 0.000 2.119 11 Q HA 0.109 4.452 4.340 0.006 0.000 0.201 11 Q C 2.506 178.526 176.000 0.034 0.000 0.972 11 Q CA 1.364 57.208 55.803 0.069 0.000 0.847 11 Q CB -0.364 28.440 28.738 0.110 0.000 0.903 11 Q HN 0.699 nan 8.270 nan 0.000 0.433 12 A N 0.172 122.948 122.820 -0.074 0.000 1.898 12 A HA -0.154 4.170 4.320 0.006 0.000 0.216 12 A C 2.229 179.749 177.584 -0.105 0.000 1.181 12 A CA 1.547 53.533 52.037 -0.085 0.000 0.620 12 A CB -0.524 18.389 19.000 -0.145 0.000 0.819 12 A HN 0.247 nan 8.150 nan 0.000 0.442 13 S N -0.562 114.942 115.700 -0.327 0.000 2.359 13 S HA -0.210 4.263 4.470 0.006 0.000 0.224 13 S C 1.978 176.514 174.600 -0.107 0.000 1.035 13 S CA 1.569 59.568 58.200 -0.334 0.000 1.018 13 S CB -0.300 62.554 63.200 -0.577 0.000 0.876 13 S HN 0.757 nan 8.310 nan 0.000 0.448 14 E N -0.399 119.778 120.200 -0.039 0.000 2.072 14 E HA -0.201 4.152 4.350 0.006 0.000 0.191 14 E C 1.866 178.551 176.600 0.142 0.000 0.985 14 E CA 1.029 57.465 56.400 0.060 0.000 0.801 14 E CB -0.224 29.525 29.700 0.082 0.000 0.750 14 E HN 0.671 nan 8.360 nan 0.000 0.452 15 W N 1.035 122.336 121.300 0.001 0.000 2.335 15 W HA -0.218 4.445 4.660 0.005 0.000 0.311 15 W C 2.336 178.890 176.519 0.059 0.000 1.213 15 W CA 2.453 59.816 57.345 0.029 0.000 1.274 15 W CB -0.345 29.107 29.460 -0.012 0.000 1.148 15 W HN 0.213 nan 8.180 nan 0.000 0.498 16 A N 0.320 123.374 122.820 0.390 0.000 1.902 16 A HA -0.122 4.202 4.320 0.006 0.000 0.217 16 A C 2.017 179.702 177.584 0.167 0.000 1.181 16 A CA 2.525 54.739 52.037 0.295 0.000 0.623 16 A CB -1.521 17.558 19.000 0.131 0.000 0.818 16 A HN 0.383 nan 8.150 nan 0.000 0.443 17 A N -0.328 122.559 122.820 0.111 0.000 1.898 17 A HA -0.142 4.181 4.320 0.006 0.000 0.216 17 A C 2.116 179.854 177.584 0.257 0.000 1.181 17 A CA 1.752 53.879 52.037 0.150 0.000 0.620 17 A CB -0.418 18.623 19.000 0.068 0.000 0.819 17 A HN 0.536 nan 8.150 nan 0.000 0.442 18 K N -1.782 118.719 120.400 0.169 0.000 2.057 18 K HA -0.170 4.153 4.320 0.006 0.000 0.207 18 K C 1.983 178.536 176.600 -0.079 0.000 1.049 18 K CA 1.693 57.983 56.287 0.006 0.000 0.931 18 K CB -0.371 32.035 32.500 -0.157 0.000 0.714 18 K HN 0.572 nan 8.250 nan 0.000 0.440 19 Y N 1.743 121.870 120.300 -0.288 0.000 2.145 19 Y HA -0.172 4.381 4.550 0.005 0.000 0.286 19 Y C 1.870 177.727 175.900 -0.072 0.000 1.145 19 Y CA 1.148 59.087 58.100 -0.268 0.000 1.148 19 Y CB -0.248 38.030 38.460 -0.302 0.000 0.981 19 Y HN -0.051 nan 8.280 nan 0.000 0.507 20 I N -0.135 120.420 120.570 -0.025 0.000 2.226 20 I HA -0.341 3.832 4.170 0.006 0.000 0.245 20 I C 2.709 178.740 176.117 -0.144 0.000 1.100 20 I CA 1.754 63.015 61.300 -0.065 0.000 1.374 20 I CB -0.452 37.603 38.000 0.092 0.000 1.057 20 I HN 0.141 nan 8.210 nan 0.000 0.413 21 R N 1.158 121.631 120.500 -0.045 0.000 2.083 21 R HA -0.209 4.135 4.340 0.006 0.000 0.237 21 R C 2.133 178.334 176.300 -0.165 0.000 1.137 21 R CA 2.058 58.105 56.100 -0.087 0.000 0.951 21 R CB -0.208 30.064 30.300 -0.047 0.000 0.851 21 R HN 0.292 nan 8.270 nan 0.000 0.434 22 N N 0.325 118.937 118.700 -0.147 0.000 2.120 22 N HA -0.114 4.629 4.740 0.006 0.000 0.188 22 N C 1.722 177.124 175.510 -0.180 0.000 1.024 22 N CA 1.039 54.032 53.050 -0.094 0.000 0.852 22 N CB -0.201 38.276 38.487 -0.017 0.000 1.003 22 N HN 0.199 nan 8.380 nan 0.000 0.424 23 R N 0.657 120.981 120.500 -0.294 0.000 2.081 23 R HA 0.017 4.360 4.340 0.006 0.000 0.235 23 R C 2.263 178.457 176.300 -0.178 0.000 1.131 23 R CA 0.645 56.618 56.100 -0.212 0.000 0.960 23 R CB -0.759 29.383 30.300 -0.264 0.000 0.856 23 R HN 0.346 nan 8.270 nan 0.000 0.436 24 I N 0.520 120.783 120.570 -0.512 0.000 2.202 24 I HA -0.259 3.914 4.170 0.006 0.000 0.242 24 I C 2.360 178.335 176.117 -0.237 0.000 1.091 24 I CA 1.230 62.100 61.300 -0.717 0.000 1.368 24 I CB -0.268 37.246 38.000 -0.810 0.000 1.058 24 I HN 0.048 nan 8.210 nan 0.000 0.410 25 I N 0.244 120.693 120.570 -0.203 0.000 2.226 25 I HA -0.314 3.859 4.170 0.006 0.000 0.245 25 I C 2.492 178.541 176.117 -0.113 0.000 1.100 25 I CA 1.520 62.743 61.300 -0.128 0.000 1.374 25 I CB -0.425 37.510 38.000 -0.109 0.000 1.057 25 I HN 0.322 nan 8.210 nan 0.000 0.413 26 Q N -0.273 119.441 119.800 -0.144 0.000 2.230 26 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 26 Q C 2.112 178.104 176.000 -0.014 0.000 0.963 26 Q CA 1.246 56.949 55.803 -0.166 0.000 0.866 26 Q CB -0.066 28.535 28.738 -0.228 0.000 0.931 26 Q HN 0.478 nan 8.270 nan 0.000 0.452 27 F N 1.797 121.720 119.950 -0.045 0.000 2.206 27 F HA -0.109 4.421 4.527 0.005 0.000 0.298 27 F C 0.531 176.338 175.800 0.010 0.000 1.090 27 F CA 1.028 59.064 58.000 0.059 0.000 1.323 27 F CB 0.134 39.314 39.000 0.300 0.000 1.028 27 F HN 0.082 nan 8.300 nan 0.000 0.492 28 N N 0.473 119.278 118.700 0.175 0.000 2.641 28 N HA -0.146 4.598 4.740 0.006 0.000 0.267 28 N C -2.767 172.802 175.510 0.097 0.000 1.087 28 N CA 0.472 53.554 53.050 0.054 0.000 0.731 28 N CB -0.870 37.578 38.487 -0.065 0.000 0.886 28 N HN 0.168 nan 8.380 nan 0.000 0.547 29 P HA 0.380 nan 4.420 nan 0.000 0.272 29 P C 0.488 177.708 177.300 -0.134 0.000 1.223 29 P CA 0.080 63.340 63.100 0.266 0.000 0.784 29 P CB 1.265 33.192 31.700 0.378 0.000 0.923 30 G N 0.899 109.462 108.800 -0.395 0.000 2.788 30 G HA2 0.465 4.428 3.960 0.006 0.000 0.293 30 G HA3 0.465 4.428 3.960 0.006 0.000 0.293 30 G C -2.318 171.972 174.900 -1.016 0.000 1.392 30 G CA -1.064 43.459 45.100 -0.962 0.000 0.810 30 G HN 0.162 nan 8.290 nan 0.000 0.508 31 P HA -0.097 nan 4.420 nan 0.000 0.217 31 P C 0.544 177.840 177.300 -0.006 0.000 1.148 31 P CA 1.289 64.217 63.100 -0.287 0.000 0.828 31 P CB 0.436 32.066 31.700 -0.117 0.000 0.783 32 E N -0.779 119.382 120.200 -0.066 0.000 2.501 32 E HA 0.142 4.496 4.350 0.006 0.000 0.200 32 E C 0.554 177.199 176.600 0.075 0.000 1.016 32 E CA -0.001 56.427 56.400 0.047 0.000 0.921 32 E CB 0.562 30.264 29.700 0.003 0.000 1.034 32 E HN 0.322 nan 8.360 nan 0.000 0.468 33 K N 0.684 121.118 120.400 0.058 0.000 2.984 33 K HA 0.154 4.478 4.320 0.006 0.000 0.211 33 K C -1.294 175.471 176.600 0.274 0.000 1.174 33 K CA -0.298 56.080 56.287 0.151 0.000 0.978 33 K CB 0.243 32.758 32.500 0.024 0.000 1.212 33 K HN -0.203 nan 8.250 nan 0.000 0.589 34 Y N 0.701 121.144 120.300 0.239 0.000 2.379 34 Y HA 0.159 4.713 4.550 0.007 0.000 0.337 34 Y C 0.151 176.188 175.900 0.228 0.000 1.238 34 Y CA -0.045 58.215 58.100 0.268 0.000 1.405 34 Y CB 0.519 39.096 38.460 0.195 0.000 1.310 34 Y HN 0.336 nan 8.280 nan 0.000 0.569 35 F N 2.819 122.819 119.950 0.085 0.000 2.385 35 F HA 0.338 4.870 4.527 0.008 0.000 0.360 35 F C 0.013 175.765 175.800 -0.080 0.000 1.122 35 F CA -0.869 56.897 58.000 -0.391 0.000 1.090 35 F CB 0.517 39.233 39.000 -0.473 0.000 1.150 35 F HN 0.469 nan 8.300 nan 0.000 0.472 36 T N 5.847 120.223 114.554 -0.297 0.000 2.743 36 T HA 0.454 4.807 4.350 0.006 0.000 0.293 36 T C -0.652 174.005 174.700 -0.071 0.000 0.945 36 T CA -0.732 61.356 62.100 -0.020 0.000 1.030 36 T CB 1.177 70.043 68.868 -0.003 0.000 0.912 36 T HN 0.633 nan 8.240 nan 0.000 0.483 37 L N 3.398 124.730 121.223 0.182 0.000 2.319 37 L HA 0.624 4.968 4.340 0.006 0.000 0.281 37 L C 0.593 177.462 176.870 -0.002 0.000 1.005 37 L CA -0.856 54.089 54.840 0.174 0.000 0.828 37 L CB 1.286 43.577 42.059 0.386 0.000 1.227 37 L HN 1.008 nan 8.230 nan 0.000 0.415 38 G N 5.392 113.967 108.800 -0.375 0.000 2.372 38 G HA2 0.589 4.552 3.960 0.006 0.000 0.283 38 G HA3 0.589 4.552 3.960 0.006 0.000 0.283 38 G C -0.853 173.862 174.900 -0.309 0.000 1.177 38 G CA -0.349 44.143 45.100 -1.012 0.000 0.842 38 G HN 0.476 nan 8.290 nan 0.000 0.503 39 L N 3.556 124.775 121.223 -0.006 0.000 2.371 39 L HA 0.619 4.962 4.340 0.006 0.000 0.262 39 L C -2.234 174.741 176.870 0.175 0.000 1.006 39 L CA -2.027 52.910 54.840 0.162 0.000 0.818 39 L CB 3.426 45.620 42.059 0.226 0.000 1.354 39 L HN 0.388 nan 8.230 nan 0.000 0.415 40 P HA 0.480 nan 4.420 nan 0.000 0.290 40 P C -1.423 175.765 177.300 -0.187 0.000 1.302 40 P CA -0.426 62.628 63.100 -0.076 0.000 0.893 40 P CB 2.497 34.137 31.700 -0.099 0.000 1.272 41 T N -4.550 109.689 114.554 -0.525 0.000 2.858 41 T HA 0.812 5.165 4.350 0.006 0.000 0.285 41 T C 0.131 174.315 174.700 -0.861 0.000 1.052 41 T CA -0.362 61.119 62.100 -1.032 0.000 1.009 41 T CB 0.908 68.721 68.868 -1.759 0.000 1.241 41 T HN 0.858 nan 8.240 nan 0.000 0.542 42 G N 0.057 108.198 108.800 -1.099 0.000 2.479 42 G HA2 0.145 4.109 3.960 0.006 0.000 0.686 42 G HA3 0.145 4.109 3.960 0.006 0.000 0.686 42 G C 0.585 175.517 174.900 0.052 0.000 1.295 42 G CA 0.463 45.346 45.100 -0.361 0.000 0.922 42 G HN 1.727 nan 8.290 nan 0.000 0.582 43 S N -1.246 114.554 115.700 0.166 0.000 2.402 43 S HA -0.089 4.385 4.470 0.006 0.000 0.229 43 S C 2.244 176.936 174.600 0.154 0.000 1.021 43 S CA 2.505 60.822 58.200 0.196 0.000 0.974 43 S CB -0.536 62.759 63.200 0.159 0.000 0.800 43 S HN 1.147 nan 8.310 nan 0.000 0.484 44 T N 3.573 118.207 114.554 0.133 0.000 2.652 44 T HA -0.022 4.331 4.350 0.006 0.000 0.267 44 T C -0.518 174.299 174.700 0.196 0.000 1.039 44 T CA 1.705 63.926 62.100 0.202 0.000 1.153 44 T CB -1.297 67.646 68.868 0.124 0.000 0.863 44 T HN 0.519 nan 8.240 nan 0.000 0.428 45 P HA 0.123 nan 4.420 nan 0.000 0.241 45 P C 1.580 178.789 177.300 -0.153 0.000 1.191 45 P CA 0.358 63.352 63.100 -0.177 0.000 0.771 45 P CB -0.093 31.407 31.700 -0.333 0.000 0.929 46 L N 1.322 122.652 121.223 0.179 0.000 2.043 46 L HA -0.081 4.263 4.340 0.006 0.000 0.212 46 L C 2.490 179.443 176.870 0.139 0.000 1.075 46 L CA 2.459 57.454 54.840 0.259 0.000 0.752 46 L CB -1.688 40.531 42.059 0.267 0.000 0.891 46 L HN -0.008 nan 8.230 nan 0.000 0.432 47 G N -1.697 107.212 108.800 0.182 0.000 2.422 47 G HA2 -0.335 3.628 3.960 0.006 0.000 0.218 47 G HA3 -0.335 3.628 3.960 0.006 0.000 0.218 47 G C 1.824 176.672 174.900 -0.086 0.000 1.146 47 G CA 0.934 46.081 45.100 0.079 0.000 0.769 47 G HN 0.575 nan 8.290 nan 0.000 0.547 48 C N -0.381 118.807 119.300 -0.187 0.000 2.453 48 C HA 0.019 4.483 4.460 0.006 0.000 0.277 48 C C 2.493 177.340 174.990 -0.239 0.000 1.262 48 C CA 0.962 59.828 59.018 -0.254 0.000 1.718 48 C CB -1.125 26.396 27.740 -0.366 0.000 2.031 48 C HN 0.569 nan 8.230 nan 0.000 0.480 49 Y N 0.940 121.117 120.300 -0.205 0.000 2.181 49 Y HA -0.177 4.376 4.550 0.005 0.000 0.288 49 Y C 2.670 178.503 175.900 -0.111 0.000 1.146 49 Y CA 1.783 59.694 58.100 -0.315 0.000 1.164 49 Y CB -0.231 38.004 38.460 -0.375 0.000 0.982 49 Y HN 0.347 nan 8.280 nan 0.000 0.515 50 K N 0.222 120.655 120.400 0.056 0.000 2.097 50 K HA -0.170 4.154 4.320 0.006 0.000 0.206 50 K C 1.970 178.522 176.600 -0.079 0.000 1.049 50 K CA 1.221 57.504 56.287 -0.005 0.000 0.933 50 K CB -0.095 32.398 32.500 -0.012 0.000 0.717 50 K HN 0.196 nan 8.250 nan 0.000 0.442 51 K N 0.890 121.192 120.400 -0.162 0.000 2.057 51 K HA -0.058 4.265 4.320 0.006 0.000 0.206 51 K C 2.173 178.367 176.600 -0.675 0.000 1.050 51 K CA 0.907 56.946 56.287 -0.414 0.000 0.935 51 K CB -0.192 32.074 32.500 -0.390 0.000 0.715 51 K HN 0.166 nan 8.250 nan 0.000 0.439 52 L N 0.800 121.868 121.223 -0.257 0.000 2.083 52 L HA -0.169 4.174 4.340 0.006 0.000 0.209 52 L C 2.413 179.443 176.870 0.267 0.000 1.083 52 L CA 1.048 55.945 54.840 0.094 0.000 0.752 52 L CB -0.421 41.907 42.059 0.447 0.000 0.899 52 L HN 0.119 nan 8.230 nan 0.000 0.433 53 I N -0.413 120.286 120.570 0.216 0.000 2.252 53 I HA -0.263 3.911 4.170 0.006 0.000 0.245 53 I C 2.415 178.639 176.117 0.177 0.000 1.102 53 I CA 1.223 62.661 61.300 0.230 0.000 1.385 53 I CB -0.259 37.810 38.000 0.116 0.000 1.064 53 I HN 0.278 nan 8.210 nan 0.000 0.414 54 E N 0.291 120.502 120.200 0.018 0.000 2.085 54 E HA -0.237 4.116 4.350 0.006 0.000 0.194 54 E C 2.192 178.892 176.600 0.167 0.000 0.994 54 E CA 1.550 57.965 56.400 0.026 0.000 0.801 54 E CB -0.216 29.447 29.700 -0.061 0.000 0.743 54 E HN 0.579 nan 8.360 nan 0.000 0.453 55 Y N -0.923 119.459 120.300 0.138 0.000 2.224 55 Y HA -0.292 4.261 4.550 0.005 0.000 0.289 55 Y C 2.407 178.380 175.900 0.122 0.000 1.146 55 Y CA 0.717 58.883 58.100 0.109 0.000 1.182 55 Y CB -0.230 38.303 38.460 0.121 0.000 0.983 55 Y HN 0.189 nan 8.280 nan 0.000 0.524 56 Y N 1.502 121.962 120.300 0.265 0.000 2.163 56 Y HA -0.183 4.371 4.550 0.006 0.000 0.288 56 Y C 2.090 178.057 175.900 0.112 0.000 1.136 56 Y CA 1.316 59.528 58.100 0.187 0.000 1.147 56 Y CB -0.423 38.180 38.460 0.238 0.000 0.987 56 Y HN -0.124 nan 8.280 nan 0.000 0.509 57 K N 0.238 120.559 120.400 -0.133 0.000 2.147 57 K HA -0.178 4.146 4.320 0.006 0.000 0.205 57 K C 1.578 178.073 176.600 -0.175 0.000 1.049 57 K CA 1.709 57.855 56.287 -0.234 0.000 0.936 57 K CB -0.341 32.139 32.500 -0.034 0.000 0.722 57 K HN 0.542 nan 8.250 nan 0.000 0.446 58 N N -0.427 118.235 118.700 -0.063 0.000 2.467 58 N HA -0.031 4.712 4.740 0.006 0.000 0.184 58 N C 0.649 176.120 175.510 -0.064 0.000 1.106 58 N CA 0.294 53.325 53.050 -0.032 0.000 0.892 58 N CB 0.510 39.023 38.487 0.043 0.000 0.969 58 N HN 0.297 nan 8.380 nan 0.000 0.454 59 G N 1.023 109.752 108.800 -0.119 0.000 2.136 59 G HA2 -0.224 3.740 3.960 0.006 0.000 0.242 59 G HA3 -0.224 3.740 3.960 0.006 0.000 0.242 59 G C 0.276 175.150 174.900 -0.044 0.000 0.989 59 G CA 0.222 45.258 45.100 -0.107 0.000 0.682 59 G HN 0.354 nan 8.290 nan 0.000 0.522 60 D N -0.977 119.416 120.400 -0.012 0.000 2.367 60 D HA 0.244 4.888 4.640 0.006 0.000 0.207 60 D C 0.710 176.998 176.300 -0.020 0.000 1.034 60 D CA 0.538 54.524 54.000 -0.023 0.000 0.861 60 D CB 0.830 41.596 40.800 -0.056 0.000 0.943 60 D HN 0.437 nan 8.370 nan 0.000 0.515 61 L N -0.093 121.149 121.223 0.032 0.000 2.445 61 L HA 0.409 4.753 4.340 0.006 0.000 0.262 61 L C -1.368 175.506 176.870 0.007 0.000 0.974 61 L CA -0.498 54.324 54.840 -0.030 0.000 0.822 61 L CB 2.452 44.502 42.059 -0.016 0.000 1.339 61 L HN -0.295 nan 8.230 nan 0.000 0.409 62 S N 2.946 118.554 115.700 -0.153 0.000 2.526 62 S HA 0.638 5.111 4.470 0.006 0.000 0.293 62 S C -0.377 174.016 174.600 -0.344 0.000 1.092 62 S CA -0.371 57.782 58.200 -0.079 0.000 0.980 62 S CB 0.772 63.985 63.200 0.021 0.000 1.048 62 S HN 0.477 nan 8.310 nan 0.000 0.483 63 F N 2.881 122.803 119.950 -0.047 0.000 2.639 63 F HA 0.424 4.954 4.527 0.005 0.000 0.302 63 F C 1.897 177.645 175.800 -0.088 0.000 1.097 63 F CA -0.396 57.559 58.000 -0.075 0.000 1.294 63 F CB 0.267 39.176 39.000 -0.151 0.000 1.027 63 F HN 0.602 nan 8.300 nan 0.000 0.550 64 K N 0.330 120.714 120.400 -0.027 0.000 2.113 64 K HA -0.186 4.138 4.320 0.006 0.000 0.208 64 K C 0.330 176.686 176.600 -0.406 0.000 1.047 64 K CA 1.738 57.907 56.287 -0.197 0.000 0.928 64 K CB -0.143 32.113 32.500 -0.408 0.000 0.716 64 K HN 0.354 nan 8.250 nan 0.000 0.446 65 Y N 0.396 120.694 120.300 -0.002 0.000 2.801 65 Y HA 0.249 4.802 4.550 0.005 0.000 0.318 65 Y C -0.701 175.242 175.900 0.071 0.000 1.073 65 Y CA -0.956 57.014 58.100 -0.216 0.000 1.360 65 Y CB 1.021 39.246 38.460 -0.391 0.000 1.220 65 Y HN -0.239 nan 8.280 nan 0.000 0.536 66 V N 1.068 121.180 119.914 0.330 0.000 2.555 66 V HA 0.384 4.508 4.120 0.006 0.000 0.302 66 V C -0.356 175.946 176.094 0.347 0.000 1.038 66 V CA -1.247 61.289 62.300 0.394 0.000 0.887 66 V CB 2.223 34.281 31.823 0.391 0.000 0.991 66 V HN 0.178 nan 8.190 nan 0.000 0.434 67 K N 2.323 122.906 120.400 0.304 0.000 2.270 67 K HA 0.713 5.036 4.320 0.006 0.000 0.255 67 K C -0.473 176.166 176.600 0.064 0.000 0.936 67 K CA -0.569 55.773 56.287 0.091 0.000 0.809 67 K CB 2.208 34.760 32.500 0.087 0.000 1.131 67 K HN 0.872 nan 8.250 nan 0.000 0.427 68 T N -0.975 113.496 114.554 -0.139 0.000 2.887 68 T HA 0.668 5.021 4.350 0.006 0.000 0.288 68 T C -0.703 173.830 174.700 -0.278 0.000 1.021 68 T CA -0.743 61.339 62.100 -0.031 0.000 1.000 68 T CB 0.574 69.528 68.868 0.143 0.000 1.034 68 T HN 0.278 nan 8.240 nan 0.000 0.467 69 F N 1.314 121.318 119.950 0.089 0.000 2.539 69 F HA 0.462 4.994 4.527 0.008 0.000 0.328 69 F C 0.188 176.124 175.800 0.227 0.000 1.148 69 F CA -0.974 57.121 58.000 0.159 0.000 0.940 69 F CB 1.740 40.695 39.000 -0.075 0.000 1.194 69 F HN 0.536 nan 8.300 nan 0.000 0.438 70 N N 2.547 121.550 118.700 0.504 0.000 2.530 70 N HA 0.316 5.059 4.740 0.006 0.000 0.277 70 N C 1.093 176.855 175.510 0.420 0.000 1.168 70 N CA -0.233 53.028 53.050 0.352 0.000 0.979 70 N CB 0.960 39.574 38.487 0.211 0.000 1.141 70 N HN 0.631 nan 8.380 nan 0.000 0.459 71 M N 0.195 120.005 119.600 0.351 0.000 2.213 71 M HA -0.097 4.387 4.480 0.006 0.000 0.263 71 M C -0.342 176.037 176.300 0.132 0.000 1.062 71 M CA 1.438 56.925 55.300 0.311 0.000 1.105 71 M CB -0.499 32.188 32.600 0.146 0.000 1.385 71 M HN 0.657 nan 8.290 nan 0.000 0.417 72 D N -2.151 118.307 120.400 0.098 0.000 2.713 72 D HA 0.549 5.193 4.640 0.006 0.000 0.306 72 D C -1.059 175.368 176.300 0.212 0.000 1.299 72 D CA -0.825 53.251 54.000 0.127 0.000 0.823 72 D CB 1.073 42.005 40.800 0.219 0.000 1.353 72 D HN -0.082 nan 8.370 nan 0.000 0.447 73 E N -1.520 118.756 120.200 0.126 0.000 2.388 73 E HA 0.354 4.707 4.350 0.006 0.000 0.282 73 E C -1.972 174.529 176.600 -0.165 0.000 1.026 73 E CA -0.582 55.804 56.400 -0.024 0.000 0.820 73 E CB 0.908 30.660 29.700 0.087 0.000 1.226 73 E HN 0.464 nan 8.360 nan 0.000 0.432 74 Y N 1.284 121.425 120.300 -0.265 0.000 2.411 74 Y HA 0.326 4.879 4.550 0.006 0.000 0.333 74 Y C 0.451 176.250 175.900 -0.169 0.000 1.186 74 Y CA -0.422 57.517 58.100 -0.270 0.000 1.381 74 Y CB 0.979 39.254 38.460 -0.309 0.000 1.273 74 Y HN 0.229 nan 8.280 nan 0.000 0.546 75 V N 2.974 122.895 119.914 0.013 0.000 2.530 75 V HA 0.316 4.439 4.120 0.006 0.000 0.282 75 V C 0.859 176.927 176.094 -0.042 0.000 1.048 75 V CA 0.855 63.141 62.300 -0.024 0.000 0.997 75 V CB 0.581 32.374 31.823 -0.051 0.000 0.987 75 V HN 1.112 nan 8.190 nan 0.000 0.477 76 G N 4.284 113.064 108.800 -0.034 0.000 2.225 76 G HA2 -0.212 3.751 3.960 0.006 0.000 0.254 76 G HA3 -0.212 3.751 3.960 0.006 0.000 0.254 76 G C 0.158 175.031 174.900 -0.045 0.000 0.988 76 G CA 0.014 45.087 45.100 -0.046 0.000 0.625 76 G HN 0.534 nan 8.290 nan 0.000 0.527 77 L N 1.970 123.164 121.223 -0.049 0.000 2.349 77 L HA 0.352 4.695 4.340 0.006 0.000 0.275 77 L C -1.701 175.180 176.870 0.018 0.000 1.115 77 L CA -1.815 52.994 54.840 -0.051 0.000 0.820 77 L CB 1.065 43.051 42.059 -0.123 0.000 1.135 77 L HN -0.072 nan 8.230 nan 0.000 0.445 78 P HA 0.004 nan 4.420 nan 0.000 0.266 78 P C 0.285 177.619 177.300 0.056 0.000 1.195 78 P CA 0.008 63.147 63.100 0.065 0.000 0.768 78 P CB 0.483 32.245 31.700 0.103 0.000 0.838 79 R N 2.809 123.284 120.500 -0.041 0.000 2.103 79 R HA -0.191 4.152 4.340 0.006 0.000 0.242 79 R C 0.453 176.754 176.300 0.000 0.000 1.142 79 R CA 1.808 57.827 56.100 -0.135 0.000 0.960 79 R CB -0.228 29.905 30.300 -0.279 0.000 0.858 79 R HN 0.470 nan 8.270 nan 0.000 0.439 80 D N -0.391 120.024 120.400 0.025 0.000 2.328 80 D HA -0.050 4.593 4.640 0.006 0.000 0.221 80 D C -0.025 176.342 176.300 0.112 0.000 1.072 80 D CA 0.132 54.164 54.000 0.055 0.000 0.850 80 D CB -0.253 40.547 40.800 0.000 0.000 0.922 80 D HN 0.283 nan 8.370 nan 0.000 0.516 81 H N 2.754 121.853 119.070 0.049 0.000 2.928 81 H HA -0.008 4.551 4.556 0.006 0.000 0.338 81 H C -1.370 174.009 175.328 0.085 0.000 1.047 81 H CA -0.945 55.140 56.048 0.062 0.000 1.435 81 H CB 1.564 31.372 29.762 0.076 0.000 1.428 81 H HN -0.088 nan 8.280 nan 0.000 0.590 82 P HA -0.147 nan 4.420 nan 0.000 0.221 82 P C 0.508 177.979 177.300 0.285 0.000 1.145 82 P CA 1.120 64.327 63.100 0.178 0.000 0.795 82 P CB 0.521 32.244 31.700 0.039 0.000 0.775 83 E N -0.020 120.471 120.200 0.484 0.000 2.474 83 E HA 0.048 4.401 4.350 0.006 0.000 0.195 83 E C 0.996 177.755 176.600 0.264 0.000 1.039 83 E CA 0.096 56.613 56.400 0.194 0.000 0.881 83 E CB -0.131 29.443 29.700 -0.210 0.000 0.970 83 E HN 0.332 nan 8.360 nan 0.000 0.486 84 S N -0.494 115.385 115.700 0.297 0.000 2.584 84 S HA 0.138 4.611 4.470 0.006 0.000 0.270 84 S C 1.063 175.935 174.600 0.453 0.000 1.346 84 S CA -0.436 57.941 58.200 0.295 0.000 1.018 84 S CB 0.393 63.754 63.200 0.268 0.000 0.899 84 S HN 0.214 nan 8.310 nan 0.000 0.542 85 Y N -0.056 120.394 120.300 0.250 0.000 2.439 85 Y HA -0.096 4.456 4.550 0.005 0.000 0.292 85 Y C 2.425 178.435 175.900 0.183 0.000 1.130 85 Y CA 0.819 59.005 58.100 0.143 0.000 1.254 85 Y CB -0.250 38.205 38.460 -0.008 0.000 1.000 85 Y HN 0.796 nan 8.280 nan 0.000 0.554 86 H N -0.700 118.553 119.070 0.306 0.000 2.321 86 H HA -0.148 4.411 4.556 0.005 0.000 0.300 86 H C 2.389 177.876 175.328 0.265 0.000 1.087 86 H CA 1.997 58.194 56.048 0.248 0.000 1.319 86 H CB -0.084 29.782 29.762 0.174 0.000 1.379 86 H HN 0.067 nan 8.280 nan 0.000 0.501 87 S N -0.136 115.802 115.700 0.398 0.000 2.383 87 S HA -0.135 4.338 4.470 0.006 0.000 0.227 87 S C 1.863 176.626 174.600 0.272 0.000 1.026 87 S CA 0.967 59.362 58.200 0.325 0.000 0.981 87 S CB -0.347 63.018 63.200 0.274 0.000 0.818 87 S HN 0.351 nan 8.310 nan 0.000 0.472 88 F N 2.440 122.471 119.950 0.136 0.000 2.102 88 F HA -0.123 4.408 4.527 0.006 0.000 0.298 88 F C 2.095 177.821 175.800 -0.122 0.000 1.105 88 F CA 1.395 59.404 58.000 0.014 0.000 1.239 88 F CB -0.296 38.698 39.000 -0.010 0.000 0.991 88 F HN 0.085 nan 8.300 nan 0.000 0.474 89 M N -0.402 119.286 119.600 0.147 0.000 2.175 89 M HA -0.242 4.241 4.480 0.006 0.000 0.264 89 M C 2.183 178.211 176.300 -0.453 0.000 1.063 89 M CA 1.282 56.377 55.300 -0.341 0.000 1.119 89 M CB -1.952 30.356 32.600 -0.487 0.000 1.377 89 M HN 0.590 nan 8.290 nan 0.000 0.415 90 W N 1.918 123.097 121.300 -0.202 0.000 2.378 90 W HA -0.200 4.464 4.660 0.005 0.000 0.313 90 W C 1.584 178.005 176.519 -0.164 0.000 1.197 90 W CA 1.295 58.593 57.345 -0.078 0.000 1.304 90 W CB -0.385 29.096 29.460 0.036 0.000 1.148 90 W HN 0.276 nan 8.180 nan 0.000 0.494 91 N N 0.531 119.102 118.700 -0.216 0.000 2.270 91 N HA -0.134 4.609 4.740 0.006 0.000 0.181 91 N C 1.024 176.370 175.510 -0.273 0.000 1.016 91 N CA 1.107 53.971 53.050 -0.311 0.000 0.870 91 N CB -0.640 37.794 38.487 -0.088 0.000 0.979 91 N HN 0.300 nan 8.380 nan 0.000 0.431 92 N N -0.787 117.687 118.700 -0.376 0.000 2.299 92 N HA 0.043 4.786 4.740 0.006 0.000 0.187 92 N C 0.399 175.801 175.510 -0.179 0.000 1.099 92 N CA 0.188 53.026 53.050 -0.353 0.000 0.867 92 N CB 0.576 38.593 38.487 -0.783 0.000 0.974 92 N HN 0.155 nan 8.380 nan 0.000 0.477 93 F N -0.677 118.970 119.950 -0.506 0.000 1.793 93 F HA 0.210 4.740 4.527 0.005 0.000 0.236 93 F C 1.017 176.591 175.800 -0.377 0.000 1.208 93 F CA -0.299 57.395 58.000 -0.509 0.000 1.311 93 F CB -0.521 37.902 39.000 -0.962 0.000 1.820 93 F HN -0.325 nan 8.300 nan 0.000 0.373 94 F N 2.950 122.582 119.950 -0.530 0.000 2.091 94 F HA -0.162 4.367 4.527 0.005 0.000 0.299 94 F C 2.497 177.805 175.800 -0.819 0.000 1.103 94 F CA 1.951 59.567 58.000 -0.640 0.000 1.228 94 F CB -1.500 37.371 39.000 -0.216 0.000 0.984 94 F HN 0.178 nan 8.300 nan 0.000 0.477 95 K N -0.552 119.183 120.400 -1.107 0.000 2.442 95 K HA -0.141 4.183 4.320 0.006 0.000 0.198 95 K C 1.092 177.159 176.600 -0.889 0.000 1.042 95 K CA 1.568 57.005 56.287 -1.415 0.000 0.958 95 K CB -0.514 30.711 32.500 -2.125 0.000 0.766 95 K HN 0.333 nan 8.250 nan 0.000 0.474 96 H N 0.729 119.505 119.070 -0.490 0.000 2.586 96 H HA 0.262 4.821 4.556 0.006 0.000 0.273 96 H C 0.940 176.076 175.328 -0.320 0.000 0.997 96 H CA 0.209 56.079 56.048 -0.296 0.000 1.177 96 H CB 0.120 29.758 29.762 -0.207 0.000 1.471 96 H HN 0.378 nan 8.280 nan 0.000 0.538 97 I N -1.725 118.540 120.570 -0.508 0.000 3.294 97 I HA 0.275 4.449 4.170 0.006 0.000 0.311 97 I C 0.274 175.904 176.117 -0.812 0.000 1.111 97 I CA -1.064 59.675 61.300 -0.935 0.000 0.976 97 I CB 2.008 39.434 38.000 -0.955 0.000 1.260 97 I HN -0.273 nan 8.210 nan 0.000 0.474 98 D N 1.410 121.276 120.400 -0.890 0.000 2.460 98 D HA 0.212 4.855 4.640 0.006 0.000 0.229 98 D C 0.215 176.354 176.300 -0.268 0.000 1.170 98 D CA -0.140 53.611 54.000 -0.414 0.000 0.827 98 D CB 0.078 40.774 40.800 -0.173 0.000 0.973 98 D HN 0.585 nan 8.370 nan 0.000 0.496 99 I N 0.858 121.250 120.570 -0.297 0.000 2.575 99 I HA 0.083 4.257 4.170 0.006 0.000 0.285 99 I C -0.200 175.783 176.117 -0.224 0.000 1.085 99 I CA -0.479 60.707 61.300 -0.190 0.000 1.403 99 I CB 0.582 38.388 38.000 -0.323 0.000 1.409 99 I HN -0.074 nan 8.210 nan 0.000 0.557 100 H N 8.125 127.083 119.070 -0.187 0.000 2.722 100 H HA 0.182 4.741 4.556 0.006 0.000 0.328 100 H C -1.800 173.389 175.328 -0.233 0.000 1.067 100 H CA -1.397 54.554 56.048 -0.162 0.000 1.447 100 H CB 0.594 30.295 29.762 -0.101 0.000 1.469 100 H HN 0.384 nan 8.280 nan 0.000 0.544 101 P HA -0.227 nan 4.420 nan 0.000 0.216 101 P C 1.331 178.500 177.300 -0.219 0.000 1.153 101 P CA 1.471 64.468 63.100 -0.173 0.000 0.858 101 P CB 0.332 31.970 31.700 -0.104 0.000 0.789 102 E N -1.041 119.078 120.200 -0.135 0.000 2.409 102 E HA -0.152 4.201 4.350 0.006 0.000 0.198 102 E C 0.658 177.084 176.600 -0.289 0.000 1.024 102 E CA 1.038 57.344 56.400 -0.156 0.000 0.861 102 E CB -0.947 28.717 29.700 -0.061 0.000 0.788 102 E HN 0.275 nan 8.360 nan 0.000 0.521 103 N N 1.224 119.730 118.700 -0.322 0.000 2.230 103 N HA 0.016 4.760 4.740 0.006 0.000 0.202 103 N C -0.291 174.816 175.510 -0.672 0.000 1.119 103 N CA 0.570 53.382 53.050 -0.396 0.000 0.851 103 N CB 0.946 39.333 38.487 -0.167 0.000 0.990 103 N HN 0.297 nan 8.380 nan 0.000 0.497 104 T N -1.158 112.910 114.554 -0.811 0.000 2.794 104 T HA 0.381 4.735 4.350 0.006 0.000 0.280 104 T C -0.542 173.667 174.700 -0.819 0.000 0.987 104 T CA -0.563 61.067 62.100 -0.784 0.000 0.993 104 T CB 1.546 69.852 68.868 -0.937 0.000 0.939 104 T HN 0.030 nan 8.240 nan 0.000 0.449 105 H N 2.987 121.895 119.070 -0.270 0.000 2.609 105 H HA 0.557 5.118 4.556 0.008 0.000 0.344 105 H C -0.620 174.848 175.328 0.233 0.000 1.040 105 H CA -0.742 55.260 56.048 -0.076 0.000 1.216 105 H CB 1.659 31.203 29.762 -0.362 0.000 1.529 105 H HN 0.616 nan 8.280 nan 0.000 0.519 106 I N 3.395 124.164 120.570 0.332 0.000 2.619 106 I HA 0.157 4.330 4.170 0.006 0.000 0.292 106 I C 0.042 176.224 176.117 0.109 0.000 1.100 106 I CA -0.852 60.521 61.300 0.121 0.000 1.043 106 I CB 2.735 40.491 38.000 -0.408 0.000 1.239 106 I HN 0.243 nan 8.210 nan 0.000 0.420 107 L N 4.147 125.263 121.223 -0.178 0.000 2.525 107 L HA -0.006 4.337 4.340 0.006 0.000 0.278 107 L C 0.299 177.249 176.870 0.132 0.000 1.218 107 L CA 0.415 55.136 54.840 -0.199 0.000 0.878 107 L CB 0.036 41.859 42.059 -0.392 0.000 1.127 107 L HN 0.554 nan 8.230 nan 0.000 0.492 108 D N 2.356 122.836 120.400 0.133 0.000 2.422 108 D HA 0.125 4.768 4.640 0.006 0.000 0.227 108 D C 1.088 177.428 176.300 0.065 0.000 1.190 108 D CA -0.157 53.927 54.000 0.139 0.000 0.905 108 D CB 1.405 42.266 40.800 0.102 0.000 1.034 108 D HN 0.587 nan 8.370 nan 0.000 0.507 109 G N 3.398 112.239 108.800 0.067 0.000 2.625 109 G HA2 -0.198 3.765 3.960 0.006 0.000 0.214 109 G HA3 -0.198 3.765 3.960 0.006 0.000 0.214 109 G C 1.088 175.990 174.900 0.003 0.000 1.132 109 G CA -0.020 45.096 45.100 0.026 0.000 0.782 109 G HN 0.462 nan 8.290 nan 0.000 0.538 110 N N 0.471 119.169 118.700 -0.003 0.000 2.230 110 N HA 0.209 4.953 4.740 0.006 0.000 0.202 110 N C 0.922 176.430 175.510 -0.004 0.000 1.119 110 N CA 0.067 53.110 53.050 -0.012 0.000 0.851 110 N CB 0.831 39.302 38.487 -0.027 0.000 0.990 110 N HN 0.270 nan 8.380 nan 0.000 0.497 111 A N 0.341 123.165 122.820 0.007 0.000 2.425 111 A HA 0.217 4.541 4.320 0.006 0.000 0.242 111 A C 1.577 179.165 177.584 0.006 0.000 1.077 111 A CA -0.242 51.803 52.037 0.013 0.000 0.781 111 A CB 0.622 19.638 19.000 0.026 0.000 1.020 111 A HN -0.022 nan 8.150 nan 0.000 0.494 112 V N 1.109 121.027 119.914 0.007 0.000 2.302 112 V HA -0.063 4.061 4.120 0.006 0.000 0.243 112 V C 1.052 177.149 176.094 0.004 0.000 1.036 112 V CA 1.985 64.287 62.300 0.003 0.000 1.020 112 V CB -0.451 31.374 31.823 0.003 0.000 0.657 112 V HN 0.893 nan 8.190 nan 0.000 0.453 113 D N 0.226 120.633 120.400 0.010 0.000 2.456 113 D HA 0.193 4.836 4.640 0.006 0.000 0.219 113 D C 1.072 177.381 176.300 0.016 0.000 1.126 113 D CA 0.035 54.042 54.000 0.012 0.000 0.890 113 D CB 0.941 41.750 40.800 0.015 0.000 1.025 113 D HN 0.157 nan 8.370 nan 0.000 0.511 114 L N 2.494 123.723 121.223 0.009 0.000 2.012 114 L HA -0.226 4.118 4.340 0.006 0.000 0.210 114 L C 2.315 179.195 176.870 0.018 0.000 1.073 114 L CA 1.042 55.887 54.840 0.009 0.000 0.748 114 L CB -0.347 41.711 42.059 -0.003 0.000 0.891 114 L HN 0.376 nan 8.230 nan 0.000 0.431 115 Q N 0.270 120.080 119.800 0.018 0.000 2.170 115 Q HA -0.138 4.205 4.340 0.006 0.000 0.203 115 Q C 2.164 178.187 176.000 0.038 0.000 0.976 115 Q CA 1.846 57.664 55.803 0.026 0.000 0.858 115 Q CB -0.231 28.519 28.738 0.020 0.000 0.907 115 Q HN 0.443 nan 8.270 nan 0.000 0.433 116 A N 0.080 122.921 122.820 0.035 0.000 1.933 116 A HA -0.192 4.131 4.320 0.006 0.000 0.218 116 A C 2.004 179.625 177.584 0.062 0.000 1.175 116 A CA 1.770 53.833 52.037 0.043 0.000 0.628 116 A CB -0.683 18.337 19.000 0.035 0.000 0.814 116 A HN 0.473 nan 8.150 nan 0.000 0.444 117 E N -0.097 120.140 120.200 0.061 0.000 2.077 117 E HA -0.158 4.195 4.350 0.006 0.000 0.193 117 E C 1.830 178.499 176.600 0.116 0.000 0.989 117 E CA 1.867 58.317 56.400 0.083 0.000 0.800 117 E CB -0.872 28.863 29.700 0.059 0.000 0.746 117 E HN 0.543 nan 8.360 nan 0.000 0.452 118 C N 1.100 120.451 119.300 0.086 0.000 2.429 118 C HA -0.079 4.384 4.460 0.006 0.000 0.277 118 C C 2.117 177.204 174.990 0.161 0.000 1.262 118 C CA 0.878 59.963 59.018 0.112 0.000 1.733 118 C CB -0.943 26.836 27.740 0.066 0.000 2.010 118 C HN 0.498 nan 8.230 nan 0.000 0.483 119 D N 1.097 121.563 120.400 0.110 0.000 2.144 119 D HA -0.066 4.577 4.640 0.006 0.000 0.199 119 D C 2.274 178.638 176.300 0.107 0.000 0.984 119 D CA 1.601 55.657 54.000 0.094 0.000 0.834 119 D CB -0.514 40.322 40.800 0.061 0.000 0.955 119 D HN 0.505 nan 8.370 nan 0.000 0.465 120 A N 0.269 123.164 122.820 0.124 0.000 1.933 120 A HA -0.159 4.165 4.320 0.006 0.000 0.218 120 A C 2.053 179.737 177.584 0.166 0.000 1.175 120 A CA 0.775 52.884 52.037 0.121 0.000 0.628 120 A CB -0.890 18.184 19.000 0.124 0.000 0.814 120 A HN 0.188 nan 8.150 nan 0.000 0.444 121 F N 0.950 120.939 119.950 0.064 0.000 2.134 121 F HA -0.140 4.387 4.527 0.001 0.000 0.299 121 F C 2.360 178.185 175.800 0.042 0.000 1.097 121 F CA 1.973 60.029 58.000 0.093 0.000 1.264 121 F CB -0.060 39.016 39.000 0.126 0.000 1.001 121 F HN 0.248 nan 8.300 nan 0.000 0.479 122 E N 0.142 120.426 120.200 0.140 0.000 2.110 122 E HA -0.191 4.162 4.350 0.006 0.000 0.193 122 E C 2.125 178.678 176.600 -0.079 0.000 0.988 122 E CA 1.188 57.590 56.400 0.004 0.000 0.804 122 E CB -0.347 29.386 29.700 0.055 0.000 0.745 122 E HN 0.538 nan 8.360 nan 0.000 0.458 123 E N 0.857 121.036 120.200 -0.035 0.000 2.106 123 E HA -0.130 4.224 4.350 0.006 0.000 0.192 123 E C 1.981 178.521 176.600 -0.100 0.000 0.984 123 E CA 0.687 57.056 56.400 -0.050 0.000 0.806 123 E CB -0.073 29.620 29.700 -0.011 0.000 0.750 123 E HN 0.262 nan 8.360 nan 0.000 0.458 124 K N 0.463 120.785 120.400 -0.130 0.000 2.097 124 K HA -0.051 4.273 4.320 0.006 0.000 0.205 124 K C 2.309 178.757 176.600 -0.254 0.000 1.050 124 K CA 0.783 56.970 56.287 -0.167 0.000 0.938 124 K CB -0.113 32.267 32.500 -0.199 0.000 0.718 124 K HN 0.113 nan 8.250 nan 0.000 0.442 125 I N 1.265 121.527 120.570 -0.513 0.000 2.226 125 I HA -0.290 3.884 4.170 0.006 0.000 0.245 125 I C 2.579 178.460 176.117 -0.393 0.000 1.100 125 I CA 1.215 62.024 61.300 -0.819 0.000 1.374 125 I CB -0.192 37.332 38.000 -0.793 0.000 1.057 125 I HN 0.152 nan 8.210 nan 0.000 0.413 126 K N 1.380 121.638 120.400 -0.238 0.000 2.057 126 K HA -0.171 4.152 4.320 0.006 0.000 0.207 126 K C 2.183 178.722 176.600 -0.101 0.000 1.049 126 K CA 1.451 57.656 56.287 -0.137 0.000 0.931 126 K CB -0.101 32.345 32.500 -0.089 0.000 0.714 126 K HN 0.283 nan 8.250 nan 0.000 0.440 127 A N 0.778 123.539 122.820 -0.098 0.000 1.972 127 A HA -0.048 4.275 4.320 0.006 0.000 0.219 127 A C 2.145 179.702 177.584 -0.046 0.000 1.169 127 A CA 1.679 53.680 52.037 -0.060 0.000 0.635 127 A CB -0.556 18.410 19.000 -0.057 0.000 0.810 127 A HN 0.456 nan 8.150 nan 0.000 0.446 128 A N -1.912 120.876 122.820 -0.053 0.000 2.238 128 A HA 0.412 4.736 4.320 0.006 0.000 0.208 128 A C 1.712 179.291 177.584 -0.008 0.000 1.177 128 A CA 1.190 53.227 52.037 -0.000 0.000 0.804 128 A CB -0.821 18.249 19.000 0.118 0.000 0.823 128 A HN 1.866 nan 8.150 nan 0.000 0.482 129 G N -2.474 106.300 108.800 -0.044 0.000 2.131 129 G HA2 0.293 4.256 3.960 0.006 0.000 0.223 129 G HA3 0.293 4.256 3.960 0.006 0.000 0.223 129 G C 1.263 176.130 174.900 -0.055 0.000 0.990 129 G CA 0.361 45.445 45.100 -0.027 0.000 0.671 129 G HN 2.401 nan 8.290 nan 0.000 0.521 130 G N -1.122 107.605 108.800 -0.122 0.000 2.710 130 G HA2 0.194 4.157 3.960 0.006 0.000 0.668 130 G HA3 0.194 4.157 3.960 0.006 0.000 0.668 130 G C -0.415 174.385 174.900 -0.166 0.000 1.320 130 G CA -0.325 44.691 45.100 -0.140 0.000 0.860 130 G HN 1.120 nan 8.290 nan 0.000 0.538 131 I N 1.011 121.498 120.570 -0.139 0.000 2.336 131 I HA 0.321 4.495 4.170 0.006 0.000 0.292 131 I C 1.300 177.340 176.117 -0.127 0.000 0.991 131 I CA -0.224 60.988 61.300 -0.147 0.000 1.227 131 I CB 1.175 39.123 38.000 -0.088 0.000 1.366 131 I HN 0.891 nan 8.210 nan 0.000 0.466 132 E N 5.710 125.738 120.200 -0.286 0.000 2.051 132 E HA -0.054 4.299 4.350 0.006 0.000 0.189 132 E C -0.227 176.239 176.600 -0.224 0.000 0.979 132 E CA 1.221 57.395 56.400 -0.376 0.000 0.803 132 E CB 0.265 29.372 29.700 -0.988 0.000 0.761 132 E HN 0.450 nan 8.360 nan 0.000 0.451 133 L N 0.558 121.659 121.223 -0.203 0.000 2.476 133 L HA 0.439 4.782 4.340 0.006 0.000 0.269 133 L C -1.848 175.061 176.870 0.064 0.000 0.965 133 L CA -0.653 54.201 54.840 0.024 0.000 0.845 133 L CB 1.511 43.664 42.059 0.157 0.000 1.259 133 L HN -0.058 nan 8.230 nan 0.000 0.403 134 F N 5.465 125.416 119.950 0.003 0.000 2.388 134 F HA 0.634 5.163 4.527 0.004 0.000 0.358 134 F C -0.354 175.411 175.800 -0.058 0.000 1.122 134 F CA -0.617 57.379 58.000 -0.006 0.000 1.056 134 F CB 1.516 40.495 39.000 -0.035 0.000 1.155 134 F HN 0.237 nan 8.300 nan 0.000 0.461 135 V N 5.402 125.496 119.914 0.301 0.000 2.439 135 V HA 0.828 4.951 4.120 0.006 0.000 0.282 135 V C 0.416 176.596 176.094 0.144 0.000 1.039 135 V CA -0.177 62.206 62.300 0.137 0.000 0.913 135 V CB 0.825 32.686 31.823 0.063 0.000 0.983 135 V HN 0.907 nan 8.190 nan 0.000 0.460 136 G N 2.294 111.071 108.800 -0.039 0.000 2.827 136 G HA2 0.833 4.797 3.960 0.006 0.000 0.296 136 G HA3 0.833 4.797 3.960 0.006 0.000 0.296 136 G C -0.531 174.295 174.900 -0.123 0.000 1.362 136 G CA -0.137 44.909 45.100 -0.090 0.000 0.809 136 G HN 1.044 nan 8.290 nan 0.000 0.522 137 G N -1.565 107.172 108.800 -0.105 0.000 3.022 137 G HA2 0.632 4.595 3.960 0.006 0.000 0.284 137 G HA3 0.632 4.595 3.960 0.006 0.000 0.284 137 G C -1.711 173.193 174.900 0.006 0.000 1.375 137 G CA -0.649 44.419 45.100 -0.054 0.000 0.902 137 G HN 0.902 nan 8.290 nan 0.000 0.538 138 I N 0.094 120.700 120.570 0.060 0.000 2.582 138 I HA 0.655 4.829 4.170 0.006 0.000 0.292 138 I C 0.583 176.768 176.117 0.113 0.000 1.066 138 I CA -0.793 60.585 61.300 0.129 0.000 1.053 138 I CB 1.824 39.902 38.000 0.130 0.000 1.241 138 I HN 0.716 nan 8.210 nan 0.000 0.421 139 G N 6.037 114.897 108.800 0.100 0.000 2.562 139 G HA2 0.355 4.319 3.960 0.006 0.000 0.275 139 G HA3 0.355 4.319 3.960 0.006 0.000 0.275 139 G C -1.917 172.936 174.900 -0.078 0.000 1.196 139 G CA -1.037 43.935 45.100 -0.213 0.000 0.908 139 G HN 0.529 nan 8.290 nan 0.000 0.524 140 P HA -0.069 nan 4.420 nan 0.000 0.225 140 P C 0.555 177.961 177.300 0.177 0.000 1.148 140 P CA 1.179 64.341 63.100 0.102 0.000 0.779 140 P CB 0.226 31.999 31.700 0.122 0.000 0.780 141 D N -1.665 118.739 120.400 0.006 0.000 2.342 141 D HA 0.147 4.791 4.640 0.006 0.000 0.221 141 D C 1.359 177.635 176.300 -0.041 0.000 1.101 141 D CA 0.042 54.002 54.000 -0.067 0.000 0.837 141 D CB -0.848 39.828 40.800 -0.206 0.000 0.938 141 D HN 0.193 nan 8.370 nan 0.000 0.508 142 G N 1.127 110.058 108.800 0.218 0.000 2.162 142 G HA2 -0.310 3.653 3.960 0.006 0.000 0.260 142 G HA3 -0.310 3.653 3.960 0.006 0.000 0.260 142 G C 0.263 175.314 174.900 0.252 0.000 0.976 142 G CA 0.417 45.731 45.100 0.356 0.000 0.655 142 G HN 0.867 nan 8.290 nan 0.000 0.533 143 H N -1.348 117.781 119.070 0.099 0.000 2.690 143 H HA 0.617 5.176 4.556 0.006 0.000 0.365 143 H C -0.070 175.289 175.328 0.051 0.000 1.142 143 H CA -0.503 55.581 56.048 0.060 0.000 1.417 143 H CB 1.512 31.296 29.762 0.036 0.000 1.446 143 H HN 0.290 nan 8.280 nan 0.000 0.599 144 I N 2.531 123.195 120.570 0.157 0.000 2.378 144 I HA 0.445 4.619 4.170 0.006 0.000 0.291 144 I C 0.558 176.561 176.117 -0.190 0.000 0.992 144 I CA 0.641 61.960 61.300 0.032 0.000 1.154 144 I CB 0.459 38.551 38.000 0.154 0.000 1.315 144 I HN 1.202 nan 8.210 nan 0.000 0.448 145 A N 5.396 128.014 122.820 -0.338 0.000 5.479 145 A HA -0.320 4.003 4.320 0.006 0.000 0.301 145 A C 0.324 177.421 177.584 -0.812 0.000 1.961 145 A CA 1.786 53.532 52.037 -0.485 0.000 0.716 145 A CB -1.648 17.211 19.000 -0.235 0.000 1.266 145 A HN 0.776 nan 8.150 nan 0.000 0.372 146 F N 1.704 121.479 119.950 -0.292 0.000 2.850 146 F HA 0.289 4.818 4.527 0.004 0.000 0.306 146 F C 0.820 176.531 175.800 -0.148 0.000 1.162 146 F CA -0.508 57.324 58.000 -0.280 0.000 1.327 146 F CB 0.196 39.107 39.000 -0.149 0.000 0.953 146 F HN 0.333 nan 8.300 nan 0.000 0.507 147 N N 2.289 120.984 118.700 -0.008 0.000 2.968 147 N HA 0.019 4.762 4.740 0.006 0.000 0.271 147 N C 0.237 175.794 175.510 0.079 0.000 1.174 147 N CA 0.086 53.158 53.050 0.036 0.000 1.096 147 N CB 0.342 38.837 38.487 0.013 0.000 1.403 147 N HN 0.257 nan 8.380 nan 0.000 0.522 148 E N 1.195 121.458 120.200 0.104 0.000 2.442 148 E HA 0.092 4.445 4.350 0.006 0.000 0.260 148 E C -2.093 174.490 176.600 -0.029 0.000 1.148 148 E CA -1.365 55.096 56.400 0.102 0.000 0.976 148 E CB -0.098 29.652 29.700 0.084 0.000 0.967 148 E HN 0.208 nan 8.360 nan 0.000 0.454 149 P HA -0.040 nan 4.420 nan 0.000 0.261 149 P C 0.462 177.594 177.300 -0.279 0.000 1.173 149 P CA 1.422 64.368 63.100 -0.257 0.000 0.760 149 P CB 0.240 31.734 31.700 -0.342 0.000 0.783 150 G N 1.350 109.873 108.800 -0.461 0.000 2.131 150 G HA2 -0.196 3.768 3.960 0.006 0.000 0.223 150 G HA3 -0.196 3.768 3.960 0.006 0.000 0.223 150 G C 0.212 174.939 174.900 -0.289 0.000 0.990 150 G CA -0.273 44.448 45.100 -0.631 0.000 0.671 150 G HN 0.552 nan 8.290 nan 0.000 0.521 151 S N -0.082 115.532 115.700 -0.144 0.000 2.554 151 S HA 0.646 5.119 4.470 0.006 0.000 0.278 151 S C 0.687 175.327 174.600 0.068 0.000 1.242 151 S CA 0.358 58.550 58.200 -0.014 0.000 1.051 151 S CB 1.657 64.855 63.200 -0.003 0.000 0.986 151 S HN 1.024 nan 8.310 nan 0.000 0.502 152 S N 2.041 117.783 115.700 0.070 0.000 2.546 152 S HA 0.072 4.545 4.470 0.006 0.000 0.290 152 S C 1.025 175.648 174.600 0.037 0.000 1.290 152 S CA -0.455 57.788 58.200 0.071 0.000 1.069 152 S CB -0.187 63.036 63.200 0.039 0.000 0.846 152 S HN 0.617 nan 8.310 nan 0.000 0.495 153 L N 4.520 125.759 121.223 0.026 0.000 2.610 153 L HA 0.059 4.402 4.340 0.006 0.000 0.232 153 L C 1.211 178.052 176.870 -0.048 0.000 1.149 153 L CA 0.162 54.989 54.840 -0.022 0.000 0.872 153 L CB -0.188 41.852 42.059 -0.031 0.000 0.992 153 L HN 0.761 nan 8.230 nan 0.000 0.447 154 V N -4.724 115.176 119.914 -0.023 0.000 3.070 154 V HA 0.255 4.378 4.120 0.006 0.000 0.345 154 V C 0.902 176.992 176.094 -0.008 0.000 1.403 154 V CA -0.506 61.781 62.300 -0.023 0.000 1.155 154 V CB -0.270 31.543 31.823 -0.017 0.000 1.140 154 V HN 0.263 nan 8.190 nan 0.000 0.505 155 S N 1.818 117.516 115.700 -0.004 0.000 2.573 155 S HA 0.564 5.037 4.470 0.006 0.000 0.277 155 S C 0.247 174.855 174.600 0.014 0.000 1.346 155 S CA -0.452 57.753 58.200 0.008 0.000 1.034 155 S CB 1.238 64.445 63.200 0.012 0.000 0.879 155 S HN 0.570 nan 8.310 nan 0.000 0.528 156 R N 0.400 120.915 120.500 0.026 0.000 2.981 156 R HA 0.530 4.873 4.340 0.006 0.000 0.228 156 R C -0.064 176.270 176.300 0.056 0.000 1.421 156 R CA -0.959 55.166 56.100 0.042 0.000 1.073 156 R CB -0.528 29.797 30.300 0.041 0.000 1.568 156 R HN 0.738 nan 8.270 nan 0.000 0.514 157 T N 3.041 117.648 114.554 0.088 0.000 2.902 157 T HA 0.270 4.624 4.350 0.006 0.000 0.301 157 T C 0.571 175.311 174.700 0.066 0.000 1.012 157 T CA 0.126 62.286 62.100 0.101 0.000 1.151 157 T CB 0.179 69.156 68.868 0.181 0.000 0.946 157 T HN 0.483 nan 8.240 nan 0.000 0.542 158 R N 0.126 120.653 120.500 0.045 0.000 2.835 158 R HA 0.525 4.868 4.340 0.006 0.000 0.271 158 R C -1.872 174.436 176.300 0.013 0.000 1.013 158 R CA -0.966 55.151 56.100 0.028 0.000 0.876 158 R CB 0.414 30.729 30.300 0.025 0.000 1.348 158 R HN 0.313 nan 8.270 nan 0.000 0.453 159 V N 1.570 121.485 119.914 0.001 0.000 2.607 159 V HA 0.423 4.547 4.120 0.006 0.000 0.289 159 V C -0.110 175.972 176.094 -0.019 0.000 1.053 159 V CA -0.352 61.938 62.300 -0.017 0.000 0.996 159 V CB 1.163 32.972 31.823 -0.023 0.000 0.995 159 V HN 0.504 nan 8.190 nan 0.000 0.476 160 K N 1.823 122.200 120.400 -0.040 0.000 2.469 160 K HA 0.518 4.841 4.320 0.006 0.000 0.254 160 K C -0.659 175.888 176.600 -0.088 0.000 0.939 160 K CA -0.602 55.661 56.287 -0.039 0.000 0.812 160 K CB 2.349 34.850 32.500 0.003 0.000 1.301 160 K HN 0.649 nan 8.250 nan 0.000 0.433 161 T N 2.645 117.158 114.554 -0.069 0.000 2.767 161 T HA 0.373 4.726 4.350 0.006 0.000 0.288 161 T C 0.556 175.208 174.700 -0.079 0.000 0.963 161 T CA -0.625 61.424 62.100 -0.084 0.000 1.019 161 T CB 0.368 69.201 68.868 -0.059 0.000 0.923 161 T HN 0.225 nan 8.240 nan 0.000 0.468 162 L N 2.770 123.922 121.223 -0.118 0.000 2.490 162 L HA 0.346 4.689 4.340 0.006 0.000 0.274 162 L C 1.070 177.937 176.870 -0.004 0.000 1.201 162 L CA -0.612 54.189 54.840 -0.065 0.000 0.869 162 L CB 0.007 42.010 42.059 -0.093 0.000 1.123 162 L HN 0.672 nan 8.230 nan 0.000 0.484 163 A N 3.885 126.735 122.820 0.049 0.000 2.287 163 A HA 0.230 4.553 4.320 0.006 0.000 0.273 163 A C 1.087 178.690 177.584 0.033 0.000 1.091 163 A CA -0.444 51.609 52.037 0.027 0.000 0.817 163 A CB 0.689 19.703 19.000 0.025 0.000 1.069 163 A HN 0.973 nan 8.150 nan 0.000 0.492 164 M N -0.143 119.464 119.600 0.011 0.000 2.106 164 M HA -0.195 4.288 4.480 0.006 0.000 0.259 164 M C 1.609 177.931 176.300 0.036 0.000 1.068 164 M CA 2.450 57.760 55.300 0.015 0.000 1.100 164 M CB -0.289 32.312 32.600 0.003 0.000 1.351 164 M HN 0.971 nan 8.290 nan 0.000 0.404 165 D N -0.654 119.765 120.400 0.032 0.000 2.106 165 D HA -0.184 4.459 4.640 0.006 0.000 0.191 165 D C 1.531 177.882 176.300 0.086 0.000 0.997 165 D CA 2.269 56.293 54.000 0.040 0.000 0.834 165 D CB -0.051 40.751 40.800 0.004 0.000 0.956 165 D HN 0.396 nan 8.370 nan 0.000 0.448 166 T N 0.855 115.487 114.554 0.129 0.000 2.821 166 T HA -0.061 4.293 4.350 0.006 0.000 0.267 166 T C 2.197 177.033 174.700 0.227 0.000 1.046 166 T CA 0.653 62.898 62.100 0.241 0.000 1.139 166 T CB -0.067 69.031 68.868 0.383 0.000 0.871 166 T HN 0.222 nan 8.240 nan 0.000 0.454 167 I N 0.556 121.210 120.570 0.141 0.000 2.226 167 I HA -0.137 4.036 4.170 0.006 0.000 0.245 167 I C 2.067 178.249 176.117 0.109 0.000 1.100 167 I CA 0.879 62.239 61.300 0.100 0.000 1.374 167 I CB -0.381 37.637 38.000 0.030 0.000 1.057 167 I HN 0.150 nan 8.210 nan 0.000 0.413 168 L N 0.899 122.175 121.223 0.089 0.000 2.017 168 L HA -0.171 4.172 4.340 0.006 0.000 0.208 168 L C 2.700 179.628 176.870 0.096 0.000 1.073 168 L CA 2.195 57.079 54.840 0.073 0.000 0.745 168 L CB -1.304 40.787 42.059 0.053 0.000 0.894 168 L HN 0.207 nan 8.230 nan 0.000 0.432 169 A N -0.808 122.092 122.820 0.132 0.000 2.015 169 A HA -0.179 4.145 4.320 0.006 0.000 0.219 169 A C 1.966 179.685 177.584 0.224 0.000 1.163 169 A CA 1.935 54.066 52.037 0.155 0.000 0.646 169 A CB -0.687 18.424 19.000 0.186 0.000 0.806 169 A HN 0.562 nan 8.150 nan 0.000 0.448 170 N N -0.686 118.210 118.700 0.326 0.000 2.280 170 N HA 0.296 5.040 4.740 0.006 0.000 0.192 170 N C 1.444 177.243 175.510 0.481 0.000 1.109 170 N CA 0.563 53.940 53.050 0.545 0.000 0.855 170 N CB 0.080 38.993 38.487 0.711 0.000 0.974 170 N HN 0.401 nan 8.380 nan 0.000 0.482 171 A N 1.839 124.815 122.820 0.260 0.000 2.024 171 A HA -0.223 4.100 4.320 0.006 0.000 0.220 171 A C 2.083 179.759 177.584 0.154 0.000 1.164 171 A CA 1.251 53.420 52.037 0.220 0.000 0.643 171 A CB -0.483 18.580 19.000 0.105 0.000 0.806 171 A HN 0.446 nan 8.150 nan 0.000 0.451 172 R N -1.831 118.646 120.500 -0.038 0.000 2.193 172 R HA -0.086 4.257 4.340 0.006 0.000 0.229 172 R C 1.013 177.149 176.300 -0.273 0.000 1.110 172 R CA 1.682 57.645 56.100 -0.228 0.000 0.988 172 R CB -0.637 29.397 30.300 -0.443 0.000 0.871 172 R HN 0.420 nan 8.270 nan 0.000 0.458 173 F N -0.041 119.954 119.950 0.075 0.000 2.789 173 F HA 0.239 4.769 4.527 0.006 0.000 0.300 173 F C 0.219 175.712 175.800 -0.511 0.000 1.132 173 F CA -0.106 57.788 58.000 -0.176 0.000 1.404 173 F CB 0.290 39.170 39.000 -0.201 0.000 1.114 173 F HN -0.131 nan 8.300 nan 0.000 0.584 174 F N 0.424 120.478 119.950 0.174 0.000 2.542 174 F HA 0.284 4.814 4.527 0.006 0.000 0.323 174 F C -0.000 175.837 175.800 0.062 0.000 1.411 174 F CA -1.257 56.809 58.000 0.110 0.000 1.124 174 F CB -0.363 38.667 39.000 0.051 0.000 1.331 174 F HN -0.082 nan 8.300 nan 0.000 0.560 175 D N 0.175 120.651 120.400 0.127 0.000 2.983 175 D HA -0.228 4.415 4.640 0.006 0.000 0.225 175 D C 1.603 177.944 176.300 0.068 0.000 1.174 175 D CA 1.526 55.574 54.000 0.081 0.000 0.831 175 D CB -1.203 39.649 40.800 0.086 0.000 1.104 175 D HN 0.829 nan 8.370 nan 0.000 0.421 176 G N 0.047 108.891 108.800 0.073 0.000 2.166 176 G HA2 -0.350 3.613 3.960 0.006 0.000 0.260 176 G HA3 -0.350 3.613 3.960 0.006 0.000 0.260 176 G C -0.052 174.883 174.900 0.058 0.000 0.986 176 G CA 0.732 45.860 45.100 0.047 0.000 0.683 176 G HN 0.516 nan 8.290 nan 0.000 0.527 177 E N -0.273 119.979 120.200 0.086 0.000 2.134 177 E HA 0.516 4.870 4.350 0.006 0.000 0.278 177 E C 1.472 178.100 176.600 0.046 0.000 0.959 177 E CA -0.748 55.687 56.400 0.058 0.000 0.783 177 E CB 1.175 30.907 29.700 0.054 0.000 1.095 177 E HN 0.202 nan 8.360 nan 0.000 0.399 178 L N 1.732 122.966 121.223 0.019 0.000 2.046 178 L HA -0.188 4.156 4.340 0.006 0.000 0.208 178 L C 2.513 179.354 176.870 -0.048 0.000 1.077 178 L CA 1.705 56.542 54.840 -0.005 0.000 0.747 178 L CB -0.731 41.325 42.059 -0.004 0.000 0.896 178 L HN 0.638 nan 8.230 nan 0.000 0.432 179 T N -3.275 111.256 114.554 -0.038 0.000 3.025 179 T HA -0.136 4.217 4.350 0.006 0.000 0.270 179 T C 1.499 176.144 174.700 -0.091 0.000 1.126 179 T CA 0.799 62.864 62.100 -0.058 0.000 1.105 179 T CB -0.170 68.677 68.868 -0.034 0.000 0.884 179 T HN 0.334 nan 8.240 nan 0.000 0.522 180 K N 0.732 121.075 120.400 -0.094 0.000 2.358 180 K HA 0.272 4.596 4.320 0.006 0.000 0.197 180 K C -0.056 176.266 176.600 -0.463 0.000 1.025 180 K CA -0.105 56.101 56.287 -0.136 0.000 1.104 180 K CB 0.763 33.287 32.500 0.040 0.000 0.855 180 K HN 0.282 nan 8.250 nan 0.000 0.531 181 V N 3.936 123.535 119.914 -0.524 0.000 2.530 181 V HA 0.108 4.232 4.120 0.006 0.000 0.282 181 V C -2.228 173.439 176.094 -0.712 0.000 1.048 181 V CA -1.813 59.925 62.300 -0.936 0.000 0.997 181 V CB 0.639 32.193 31.823 -0.449 0.000 0.987 181 V HN 0.044 nan 8.190 nan 0.000 0.477 182 P HA 0.040 nan 4.420 nan 0.000 0.264 182 P C 0.897 178.005 177.300 -0.320 0.000 1.183 182 P CA 0.428 63.198 63.100 -0.549 0.000 0.763 182 P CB 0.431 31.740 31.700 -0.651 0.000 0.807 183 T N 1.702 116.123 114.554 -0.220 0.000 2.985 183 T HA 0.063 4.416 4.350 0.006 0.000 0.266 183 T C 0.870 175.482 174.700 -0.147 0.000 1.076 183 T CA 1.245 63.250 62.100 -0.157 0.000 1.135 183 T CB -0.152 68.643 68.868 -0.122 0.000 0.890 183 T HN 0.350 nan 8.240 nan 0.000 0.480 184 M N -0.426 119.085 119.600 -0.149 0.000 2.691 184 M HA 0.698 5.182 4.480 0.006 0.000 0.293 184 M C -1.248 174.939 176.300 -0.189 0.000 1.259 184 M CA -1.070 54.134 55.300 -0.160 0.000 0.827 184 M CB 2.545 35.079 32.600 -0.110 0.000 1.753 184 M HN 0.001 nan 8.290 nan 0.000 0.465 185 A N 1.188 123.858 122.820 -0.250 0.000 2.587 185 A HA 0.865 5.188 4.320 0.006 0.000 0.293 185 A C -1.712 175.801 177.584 -0.118 0.000 1.087 185 A CA -0.741 51.138 52.037 -0.263 0.000 0.692 185 A CB 1.519 20.095 19.000 -0.708 0.000 1.291 185 A HN 0.803 nan 8.150 nan 0.000 0.407 186 L N 1.088 122.279 121.223 -0.053 0.000 2.307 186 L HA 0.729 5.073 4.340 0.006 0.000 0.282 186 L C 0.268 177.154 176.870 0.027 0.000 1.051 186 L CA -0.299 54.525 54.840 -0.026 0.000 0.804 186 L CB 1.735 43.762 42.059 -0.053 0.000 1.197 186 L HN 0.803 nan 8.230 nan 0.000 0.431 187 T N 1.822 116.400 114.554 0.039 0.000 2.956 187 T HA 0.443 4.796 4.350 0.006 0.000 0.312 187 T C -0.512 174.223 174.700 0.059 0.000 1.151 187 T CA -0.576 61.571 62.100 0.079 0.000 1.024 187 T CB 1.508 70.475 68.868 0.165 0.000 1.140 187 T HN 0.359 nan 8.240 nan 0.000 0.473 188 V N 2.669 122.636 119.914 0.087 0.000 3.139 188 V HA 0.750 4.873 4.120 0.006 0.000 0.307 188 V C 1.097 177.224 176.094 0.054 0.000 1.095 188 V CA 0.099 62.480 62.300 0.134 0.000 1.160 188 V CB -0.032 31.922 31.823 0.218 0.000 1.003 188 V HN 1.056 nan 8.190 nan 0.000 0.489 189 G N 0.991 109.821 108.800 0.051 0.000 2.547 189 G HA2 0.431 4.395 3.960 0.006 0.000 0.291 189 G HA3 0.431 4.395 3.960 0.006 0.000 0.291 189 G C 0.678 175.567 174.900 -0.019 0.000 1.211 189 G CA -0.196 44.914 45.100 0.017 0.000 0.950 189 G HN 0.841 nan 8.290 nan 0.000 0.504 190 V N 1.144 121.039 119.914 -0.031 0.000 2.343 190 V HA -0.090 4.033 4.120 0.006 0.000 0.247 190 V C 3.011 179.055 176.094 -0.083 0.000 1.051 190 V CA 2.423 64.677 62.300 -0.077 0.000 1.036 190 V CB -0.918 30.845 31.823 -0.101 0.000 0.654 190 V HN 0.830 nan 8.190 nan 0.000 0.451 191 G N -0.335 108.438 108.800 -0.044 0.000 2.408 191 G HA2 -0.214 3.750 3.960 0.006 0.000 0.217 191 G HA3 -0.214 3.750 3.960 0.006 0.000 0.217 191 G C 1.669 176.576 174.900 0.012 0.000 1.150 191 G CA 1.444 46.532 45.100 -0.021 0.000 0.776 191 G HN 0.479 nan 8.290 nan 0.000 0.542 192 T N 1.032 115.597 114.554 0.019 0.000 2.684 192 T HA -0.132 4.221 4.350 0.006 0.000 0.267 192 T C 2.533 177.264 174.700 0.051 0.000 1.036 192 T CA 1.387 63.518 62.100 0.051 0.000 1.148 192 T CB -0.319 68.600 68.868 0.086 0.000 0.863 192 T HN 0.077 nan 8.240 nan 0.000 0.436 193 V N 1.784 121.663 119.914 -0.058 0.000 2.427 193 V HA -0.113 4.010 4.120 0.006 0.000 0.248 193 V C 2.509 178.678 176.094 0.124 0.000 1.051 193 V CA 1.384 63.581 62.300 -0.172 0.000 1.048 193 V CB -0.678 30.962 31.823 -0.305 0.000 0.666 193 V HN 0.500 nan 8.190 nan 0.000 0.456 194 M N -0.313 119.384 119.600 0.162 0.000 2.358 194 M HA -0.156 4.327 4.480 0.006 0.000 0.264 194 M C 1.582 178.070 176.300 0.314 0.000 1.064 194 M CA 1.338 56.815 55.300 0.295 0.000 1.093 194 M CB -0.690 31.966 32.600 0.093 0.000 1.401 194 M HN 0.325 nan 8.290 nan 0.000 0.440 195 D N 1.105 121.614 120.400 0.181 0.000 2.348 195 D HA 0.099 4.742 4.640 0.006 0.000 0.216 195 D C 0.675 177.082 176.300 0.179 0.000 0.970 195 D CA 0.302 54.385 54.000 0.139 0.000 0.889 195 D CB -0.020 40.824 40.800 0.075 0.000 0.912 195 D HN 0.228 nan 8.370 nan 0.000 0.524 196 A N 0.468 123.443 122.820 0.258 0.000 2.483 196 A HA 0.067 4.390 4.320 0.006 0.000 0.238 196 A C 1.372 179.129 177.584 0.288 0.000 1.070 196 A CA -0.127 52.059 52.037 0.248 0.000 0.770 196 A CB 0.436 19.619 19.000 0.305 0.000 1.008 196 A HN 0.056 nan 8.150 nan 0.000 0.497 197 R N -0.047 120.554 120.500 0.167 0.000 2.115 197 R HA -0.039 4.304 4.340 0.006 0.000 0.230 197 R C 0.557 177.009 176.300 0.254 0.000 1.111 197 R CA 1.616 57.812 56.100 0.159 0.000 0.976 197 R CB 0.156 30.503 30.300 0.079 0.000 0.870 197 R HN 0.867 nan 8.270 nan 0.000 0.445 198 E N -0.139 120.195 120.200 0.223 0.000 2.356 198 E HA 0.326 4.680 4.350 0.006 0.000 0.275 198 E C -1.731 174.904 176.600 0.058 0.000 0.904 198 E CA -0.611 55.914 56.400 0.209 0.000 0.757 198 E CB 2.297 32.114 29.700 0.195 0.000 1.232 198 E HN -0.212 nan 8.360 nan 0.000 0.442 199 V N 4.425 124.260 119.914 -0.132 0.000 2.588 199 V HA 0.459 4.583 4.120 0.006 0.000 0.304 199 V C -0.450 175.454 176.094 -0.316 0.000 1.042 199 V CA -0.682 61.431 62.300 -0.313 0.000 0.877 199 V CB 1.706 33.080 31.823 -0.748 0.000 0.996 199 V HN 0.800 nan 8.190 nan 0.000 0.425 200 M N 6.361 125.821 119.600 -0.234 0.000 2.134 200 M HA 0.604 5.088 4.480 0.006 0.000 0.310 200 M C -1.838 174.270 176.300 -0.321 0.000 0.966 200 M CA -0.454 54.707 55.300 -0.231 0.000 0.922 200 M CB 1.098 33.706 32.600 0.014 0.000 1.537 200 M HN 0.423 nan 8.290 nan 0.000 0.424 201 I N 6.614 126.880 120.570 -0.506 0.000 2.339 201 I HA 0.361 4.535 4.170 0.006 0.000 0.290 201 I C -0.581 175.405 176.117 -0.218 0.000 0.994 201 I CA -0.580 60.470 61.300 -0.416 0.000 1.191 201 I CB 1.260 38.893 38.000 -0.612 0.000 1.343 201 I HN 0.769 nan 8.210 nan 0.000 0.458 202 L N 7.252 128.399 121.223 -0.127 0.000 2.275 202 L HA 0.542 4.885 4.340 0.006 0.000 0.288 202 L C -0.671 176.182 176.870 -0.028 0.000 1.046 202 L CA -0.636 54.161 54.840 -0.073 0.000 0.805 202 L CB 1.107 43.123 42.059 -0.071 0.000 1.193 202 L HN 0.376 nan 8.230 nan 0.000 0.426 203 I N 2.376 122.940 120.570 -0.010 0.000 2.478 203 I HA 0.437 4.611 4.170 0.006 0.000 0.287 203 I C 0.001 176.118 176.117 0.001 0.000 1.042 203 I CA -0.145 61.157 61.300 0.002 0.000 1.067 203 I CB 2.242 40.252 38.000 0.017 0.000 1.233 203 I HN 0.564 nan 8.210 nan 0.000 0.431 204 T N 1.832 116.398 114.554 0.020 0.000 2.893 204 T HA 0.930 5.283 4.350 0.006 0.000 0.293 204 T C -0.130 174.567 174.700 -0.005 0.000 1.027 204 T CA -0.540 61.598 62.100 0.062 0.000 0.988 204 T CB 1.809 70.835 68.868 0.265 0.000 1.043 204 T HN 1.534 nan 8.240 nan 0.000 0.461 205 G N 0.288 109.104 108.800 0.028 0.000 2.712 205 G HA2 0.380 4.343 3.960 0.006 0.000 0.686 205 G HA3 0.380 4.343 3.960 0.006 0.000 0.686 205 G C 0.670 175.572 174.900 0.003 0.000 1.181 205 G CA -0.363 44.783 45.100 0.077 0.000 0.762 205 G HN 1.607 nan 8.290 nan 0.000 0.641 206 A N 1.359 124.257 122.820 0.131 0.000 2.019 206 A HA -0.017 4.306 4.320 0.006 0.000 0.219 206 A C 1.965 179.613 177.584 0.108 0.000 1.164 206 A CA 2.311 54.407 52.037 0.099 0.000 0.644 206 A CB -0.700 18.364 19.000 0.107 0.000 0.805 206 A HN 1.830 nan 8.150 nan 0.000 0.449 207 H N -1.357 117.744 119.070 0.053 0.000 2.545 207 H HA 0.102 4.661 4.556 0.006 0.000 0.282 207 H C 0.576 175.960 175.328 0.093 0.000 1.020 207 H CA 1.273 57.359 56.048 0.064 0.000 1.243 207 H CB -0.078 29.713 29.762 0.048 0.000 1.377 207 H HN 0.295 nan 8.280 nan 0.000 0.581 208 K N 0.404 120.627 120.400 -0.295 0.000 2.358 208 K HA 0.349 4.672 4.320 0.006 0.000 0.200 208 K C 1.978 178.566 176.600 -0.020 0.000 1.030 208 K CA 0.560 56.747 56.287 -0.166 0.000 1.097 208 K CB 0.618 32.959 32.500 -0.264 0.000 0.862 208 K HN 0.285 nan 8.250 nan 0.000 0.534 209 A N 0.843 123.671 122.820 0.014 0.000 1.883 209 A HA -0.169 4.155 4.320 0.006 0.000 0.217 209 A C 2.020 179.664 177.584 0.101 0.000 1.186 209 A CA 1.276 53.341 52.037 0.047 0.000 0.624 209 A CB -0.672 18.361 19.000 0.055 0.000 0.822 209 A HN 0.290 nan 8.150 nan 0.000 0.444 210 F N 0.612 120.571 119.950 0.015 0.000 2.146 210 F HA -0.040 4.491 4.527 0.006 0.000 0.298 210 F C 2.559 178.366 175.800 0.012 0.000 1.096 210 F CA 1.275 59.294 58.000 0.031 0.000 1.275 210 F CB -0.167 38.856 39.000 0.038 0.000 1.008 210 F HN 0.262 nan 8.300 nan 0.000 0.480 211 A N 0.456 123.344 122.820 0.112 0.000 1.933 211 A HA -0.173 4.150 4.320 0.006 0.000 0.218 211 A C 2.298 179.823 177.584 -0.097 0.000 1.175 211 A CA 1.620 53.695 52.037 0.063 0.000 0.628 211 A CB -1.141 18.005 19.000 0.243 0.000 0.814 211 A HN 0.541 nan 8.150 nan 0.000 0.444 212 L N -1.558 119.622 121.223 -0.072 0.000 2.046 212 L HA -0.186 4.158 4.340 0.006 0.000 0.208 212 L C 2.586 179.315 176.870 -0.235 0.000 1.077 212 L CA 2.251 57.014 54.840 -0.129 0.000 0.747 212 L CB -0.492 41.509 42.059 -0.097 0.000 0.896 212 L HN 0.664 nan 8.230 nan 0.000 0.432 213 Y N 0.886 120.982 120.300 -0.340 0.000 2.128 213 Y HA -0.295 4.259 4.550 0.007 0.000 0.284 213 Y C 2.523 178.113 175.900 -0.517 0.000 1.154 213 Y CA 1.652 59.512 58.100 -0.400 0.000 1.149 213 Y CB -0.216 37.986 38.460 -0.429 0.000 0.976 213 Y HN -0.015 nan 8.280 nan 0.000 0.505 214 K N 0.537 120.317 120.400 -1.032 0.000 2.097 214 K HA -0.086 4.237 4.320 0.006 0.000 0.206 214 K C 2.342 178.517 176.600 -0.708 0.000 1.049 214 K CA 1.218 56.768 56.287 -1.229 0.000 0.933 214 K CB -0.822 30.599 32.500 -1.799 0.000 0.717 214 K HN 0.493 nan 8.250 nan 0.000 0.442 215 A N 1.242 123.810 122.820 -0.421 0.000 2.014 215 A HA -0.053 4.270 4.320 0.006 0.000 0.218 215 A C 1.987 179.416 177.584 -0.258 0.000 1.163 215 A CA 1.276 53.197 52.037 -0.194 0.000 0.652 215 A CB -0.328 18.656 19.000 -0.027 0.000 0.808 215 A HN 0.445 nan 8.150 nan 0.000 0.449 216 I N -6.110 114.229 120.570 -0.386 0.000 4.323 216 I HA 0.282 4.455 4.170 0.006 0.000 0.328 216 I C 1.332 177.270 176.117 -0.298 0.000 1.310 216 I CA 0.370 61.457 61.300 -0.355 0.000 1.186 216 I CB 0.218 37.921 38.000 -0.495 0.000 1.130 216 I HN 0.032 nan 8.210 nan 0.000 0.411 217 E N 1.871 121.823 120.200 -0.414 0.000 2.251 217 E HA 0.184 4.538 4.350 0.006 0.000 0.194 217 E C 0.229 176.593 176.600 -0.394 0.000 0.964 217 E CA 0.242 56.430 56.400 -0.354 0.000 0.868 217 E CB 0.633 30.145 29.700 -0.312 0.000 0.828 217 E HN 0.594 nan 8.360 nan 0.000 0.481 218 E N 0.378 120.240 120.200 -0.564 0.000 2.267 218 E HA 0.388 4.741 4.350 0.006 0.000 0.258 218 E C 0.165 176.615 176.600 -0.250 0.000 1.074 218 E CA -0.529 55.627 56.400 -0.407 0.000 0.915 218 E CB 1.188 30.572 29.700 -0.527 0.000 1.186 218 E HN 0.002 nan 8.360 nan 0.000 0.439 219 G N -0.277 108.432 108.800 -0.153 0.000 2.543 219 G HA2 0.253 4.217 3.960 0.006 0.000 0.290 219 G HA3 0.253 4.217 3.960 0.006 0.000 0.290 219 G C -0.313 174.560 174.900 -0.044 0.000 1.310 219 G CA -0.619 44.430 45.100 -0.084 0.000 1.025 219 G HN 0.278 nan 8.290 nan 0.000 0.502 220 V N 1.856 121.759 119.914 -0.019 0.000 2.509 220 V HA 0.108 4.231 4.120 0.006 0.000 0.297 220 V C 0.201 176.314 176.094 0.032 0.000 1.014 220 V CA 0.190 62.492 62.300 0.004 0.000 1.127 220 V CB 0.234 32.051 31.823 -0.010 0.000 0.925 220 V HN 0.703 nan 8.190 nan 0.000 0.480 221 N N 2.995 121.749 118.700 0.090 0.000 2.455 221 N HA 0.185 4.929 4.740 0.006 0.000 0.285 221 N C 0.502 176.159 175.510 0.244 0.000 1.080 221 N CA -0.607 52.544 53.050 0.167 0.000 0.932 221 N CB 1.490 40.126 38.487 0.248 0.000 1.610 221 N HN 0.817 nan 8.380 nan 0.000 0.493 222 H N 2.008 121.106 119.070 0.047 0.000 2.567 222 H HA 0.081 4.640 4.556 0.004 0.000 0.276 222 H C 0.638 175.957 175.328 -0.016 0.000 1.016 222 H CA 0.280 56.337 56.048 0.015 0.000 1.186 222 H CB 0.373 30.133 29.762 -0.003 0.000 1.351 222 H HN 0.282 nan 8.280 nan 0.000 0.605 223 M N -0.046 119.606 119.600 0.087 0.000 2.506 223 M HA 0.035 4.518 4.480 0.006 0.000 0.260 223 M C -0.565 175.401 176.300 -0.556 0.000 1.104 223 M CA 0.423 55.553 55.300 -0.283 0.000 1.112 223 M CB -0.417 32.051 32.600 -0.220 0.000 1.401 223 M HN 0.440 nan 8.290 nan 0.000 0.473 224 W N 0.588 121.915 121.300 0.044 0.000 2.423 224 W HA 0.284 4.947 4.660 0.006 0.000 0.286 224 W C 1.328 177.877 176.519 0.049 0.000 1.001 224 W CA -0.488 56.879 57.345 0.036 0.000 1.643 224 W CB -0.282 29.174 29.460 -0.006 0.000 1.593 224 W HN 0.138 nan 8.180 nan 0.000 0.403 225 T N -3.450 111.209 114.554 0.175 0.000 2.897 225 T HA -0.206 4.148 4.350 0.006 0.000 0.271 225 T C 1.522 176.313 174.700 0.152 0.000 1.084 225 T CA 1.369 63.547 62.100 0.129 0.000 1.123 225 T CB -0.301 68.617 68.868 0.084 0.000 0.865 225 T HN 0.170 nan 8.240 nan 0.000 0.496 226 V N 2.698 122.774 119.914 0.269 0.000 2.913 226 V HA -0.111 4.012 4.120 0.006 0.000 0.260 226 V C 2.971 179.288 176.094 0.372 0.000 1.098 226 V CA 1.560 64.112 62.300 0.419 0.000 1.121 226 V CB -0.868 31.194 31.823 0.399 0.000 0.714 226 V HN 0.827 nan 8.190 nan 0.000 0.487 227 S N 0.955 116.780 115.700 0.208 0.000 2.474 227 S HA -0.095 4.379 4.470 0.006 0.000 0.235 227 S C 2.037 176.668 174.600 0.052 0.000 0.997 227 S CA 1.039 59.312 58.200 0.121 0.000 0.949 227 S CB -0.344 62.904 63.200 0.081 0.000 0.766 227 S HN 0.563 nan 8.310 nan 0.000 0.517 228 A N 1.099 123.877 122.820 -0.071 0.000 2.019 228 A HA 0.116 4.440 4.320 0.006 0.000 0.219 228 A C 1.628 179.026 177.584 -0.309 0.000 1.164 228 A CA 1.021 52.907 52.037 -0.252 0.000 0.644 228 A CB -1.084 17.652 19.000 -0.440 0.000 0.805 228 A HN 0.614 nan 8.150 nan 0.000 0.449 229 F N 0.142 120.156 119.950 0.106 0.000 2.771 229 F HA -0.068 4.463 4.527 0.007 0.000 0.299 229 F C 2.320 178.222 175.800 0.171 0.000 1.177 229 F CA 0.934 59.012 58.000 0.131 0.000 1.450 229 F CB -0.280 38.761 39.000 0.069 0.000 1.114 229 F HN 0.313 nan 8.300 nan 0.000 0.587 230 Q N -0.037 119.884 119.800 0.202 0.000 2.364 230 Q HA -0.148 4.196 4.340 0.006 0.000 0.207 230 Q C 1.141 177.214 176.000 0.120 0.000 0.970 230 Q CA 0.908 56.800 55.803 0.150 0.000 0.888 230 Q CB -0.116 28.664 28.738 0.070 0.000 0.951 230 Q HN 0.560 nan 8.270 nan 0.000 0.469 231 Q N -0.422 119.437 119.800 0.098 0.000 2.175 231 Q HA 0.098 4.441 4.340 0.006 0.000 0.225 231 Q C -0.472 175.587 176.000 0.098 0.000 0.837 231 Q CA -0.147 55.696 55.803 0.067 0.000 1.032 231 Q CB 0.697 29.443 28.738 0.013 0.000 1.137 231 Q HN 0.228 nan 8.270 nan 0.000 0.483 232 H N 1.545 120.675 119.070 0.100 0.000 2.457 232 H HA 0.178 4.737 4.556 0.004 0.000 0.335 232 H C -1.703 173.699 175.328 0.123 0.000 1.115 232 H CA -1.923 54.205 56.048 0.134 0.000 1.219 232 H CB 1.939 31.863 29.762 0.269 0.000 1.471 232 H HN -0.009 nan 8.280 nan 0.000 0.491 233 P HA -0.032 nan 4.420 nan 0.000 0.223 233 P C 0.240 177.619 177.300 0.131 0.000 1.151 233 P CA 0.711 63.788 63.100 -0.038 0.000 0.787 233 P CB 0.913 32.542 31.700 -0.119 0.000 0.788 234 R N -0.094 120.613 120.500 0.345 0.000 2.855 234 R HA 0.323 4.666 4.340 0.006 0.000 0.261 234 R C -1.175 175.310 176.300 0.307 0.000 1.826 234 R CA -0.082 56.209 56.100 0.320 0.000 1.435 234 R CB 0.545 30.998 30.300 0.254 0.000 1.383 234 R HN -0.165 nan 8.270 nan 0.000 0.583 235 T N 2.111 116.778 114.554 0.189 0.000 2.829 235 T HA 0.444 4.797 4.350 0.006 0.000 0.280 235 T C -0.769 173.860 174.700 -0.119 0.000 0.999 235 T CA -0.444 61.611 62.100 -0.074 0.000 0.983 235 T CB 2.051 70.858 68.868 -0.102 0.000 0.968 235 T HN 0.077 nan 8.240 nan 0.000 0.446 236 V N 3.775 123.519 119.914 -0.283 0.000 2.487 236 V HA 0.521 4.644 4.120 0.006 0.000 0.298 236 V C -1.031 174.805 176.094 -0.431 0.000 1.028 236 V CA -0.880 61.257 62.300 -0.271 0.000 0.860 236 V CB 1.155 32.838 31.823 -0.233 0.000 0.991 236 V HN 0.806 nan 8.190 nan 0.000 0.427 237 F N 3.551 123.318 119.950 -0.305 0.000 2.427 237 F HA 0.629 5.159 4.527 0.005 0.000 0.346 237 F C 0.085 175.676 175.800 -0.349 0.000 1.120 237 F CA -0.690 57.136 58.000 -0.290 0.000 1.033 237 F CB 1.951 40.779 39.000 -0.287 0.000 1.126 237 F HN 0.183 nan 8.300 nan 0.000 0.462 238 V N 3.587 123.408 119.914 -0.154 0.000 2.378 238 V HA 0.512 4.636 4.120 0.006 0.000 0.288 238 V C -0.475 175.535 176.094 -0.140 0.000 1.016 238 V CA -0.694 61.460 62.300 -0.242 0.000 0.840 238 V CB 1.021 32.725 31.823 -0.200 0.000 0.994 238 V HN 0.935 nan 8.190 nan 0.000 0.431 239 C N 2.835 122.043 119.300 -0.153 0.000 3.213 239 C HA 0.806 5.269 4.460 0.006 0.000 0.319 239 C C -0.548 174.392 174.990 -0.083 0.000 1.386 239 C CA -0.912 58.052 59.018 -0.090 0.000 1.494 239 C CB 2.013 29.710 27.740 -0.072 0.000 1.905 239 C HN 0.897 nan 8.230 nan 0.000 0.456 240 D N -0.094 120.283 120.400 -0.039 0.000 2.442 240 D HA 0.266 4.910 4.640 0.006 0.000 0.254 240 D C 0.717 177.017 176.300 0.000 0.000 1.069 240 D CA -0.506 53.486 54.000 -0.014 0.000 1.017 240 D CB 0.378 41.183 40.800 0.009 0.000 1.172 240 D HN 0.492 nan 8.370 nan 0.000 0.561 241 E N -0.034 120.180 120.200 0.024 0.000 2.070 241 E HA -0.177 4.176 4.350 0.006 0.000 0.197 241 E C 1.158 177.775 176.600 0.028 0.000 1.004 241 E CA 1.331 57.747 56.400 0.027 0.000 0.805 241 E CB -0.178 29.548 29.700 0.044 0.000 0.744 241 E HN 0.500 nan 8.360 nan 0.000 0.451 242 D N 0.285 120.710 120.400 0.042 0.000 2.221 242 D HA -0.112 4.532 4.640 0.006 0.000 0.204 242 D C 1.641 177.956 176.300 0.025 0.000 0.982 242 D CA 1.176 55.203 54.000 0.044 0.000 0.857 242 D CB -0.188 40.653 40.800 0.068 0.000 0.934 242 D HN 0.174 nan 8.370 nan 0.000 0.475 243 A N 0.246 123.069 122.820 0.006 0.000 2.168 243 A HA -0.059 4.264 4.320 0.006 0.000 0.215 243 A C 2.085 179.658 177.584 -0.017 0.000 1.152 243 A CA 1.613 53.639 52.037 -0.017 0.000 0.716 243 A CB -0.489 18.491 19.000 -0.033 0.000 0.794 243 A HN 0.323 nan 8.150 nan 0.000 0.465 244 T N -2.767 111.782 114.554 -0.009 0.000 3.107 244 T HA 0.224 4.577 4.350 0.006 0.000 0.249 244 T C 1.521 176.223 174.700 0.003 0.000 1.096 244 T CA 0.274 62.369 62.100 -0.009 0.000 1.012 244 T CB -0.485 68.381 68.868 -0.003 0.000 0.977 244 T HN 0.280 nan 8.240 nan 0.000 0.527 245 L N 0.661 121.890 121.223 0.009 0.000 2.129 245 L HA -0.061 4.282 4.340 0.006 0.000 0.212 245 L C 2.609 179.475 176.870 -0.007 0.000 1.087 245 L CA 1.281 56.126 54.840 0.009 0.000 0.757 245 L CB -0.414 41.657 42.059 0.020 0.000 0.896 245 L HN 0.294 nan 8.230 nan 0.000 0.434 246 E N -0.290 119.904 120.200 -0.010 0.000 2.474 246 E HA 0.190 4.543 4.350 0.006 0.000 0.195 246 E C 0.683 177.231 176.600 -0.086 0.000 1.039 246 E CA 0.031 56.387 56.400 -0.073 0.000 0.881 246 E CB 0.319 29.983 29.700 -0.059 0.000 0.970 246 E HN 0.423 nan 8.360 nan 0.000 0.486 247 L N 1.050 122.274 121.223 0.001 0.000 2.466 247 L HA 0.180 4.523 4.340 0.006 0.000 0.257 247 L C 0.860 177.744 176.870 0.024 0.000 1.189 247 L CA -0.259 54.609 54.840 0.047 0.000 0.813 247 L CB 0.497 42.577 42.059 0.036 0.000 1.118 247 L HN -0.292 nan 8.230 nan 0.000 0.471 248 K N 0.179 120.606 120.400 0.045 0.000 2.237 248 K HA 0.114 4.437 4.320 0.006 0.000 0.270 248 K C 0.929 177.548 176.600 0.031 0.000 1.015 248 K CA -0.496 55.807 56.287 0.027 0.000 0.949 248 K CB 1.603 34.121 32.500 0.029 0.000 0.976 248 K HN 0.320 nan 8.250 nan 0.000 0.472 249 V N 3.115 123.041 119.914 0.020 0.000 2.324 249 V HA -0.312 3.812 4.120 0.006 0.000 0.250 249 V C 2.418 178.534 176.094 0.037 0.000 1.060 249 V CA 1.911 64.227 62.300 0.026 0.000 1.042 249 V CB -0.490 31.342 31.823 0.015 0.000 0.650 249 V HN 0.820 nan 8.190 nan 0.000 0.450 250 K N -0.445 119.972 120.400 0.028 0.000 2.063 250 K HA -0.223 4.101 4.320 0.006 0.000 0.208 250 K C 2.137 178.769 176.600 0.053 0.000 1.048 250 K CA 2.119 58.421 56.287 0.025 0.000 0.928 250 K CB -0.311 32.187 32.500 -0.003 0.000 0.713 250 K HN 0.543 nan 8.250 nan 0.000 0.442 251 T N 0.598 115.194 114.554 0.070 0.000 2.708 251 T HA -0.112 4.241 4.350 0.006 0.000 0.266 251 T C 1.881 176.730 174.700 0.247 0.000 1.037 251 T CA 1.474 63.663 62.100 0.148 0.000 1.146 251 T CB -0.166 68.788 68.868 0.143 0.000 0.865 251 T HN 0.012 nan 8.240 nan 0.000 0.435 252 V N 1.092 121.106 119.914 0.166 0.000 2.343 252 V HA -0.147 3.977 4.120 0.006 0.000 0.247 252 V C 2.513 178.686 176.094 0.131 0.000 1.051 252 V CA 1.571 63.964 62.300 0.156 0.000 1.036 252 V CB -0.482 31.391 31.823 0.084 0.000 0.654 252 V HN 0.293 nan 8.190 nan 0.000 0.451 253 K N -0.621 119.834 120.400 0.092 0.000 2.032 253 K HA -0.202 4.121 4.320 0.006 0.000 0.209 253 K C 2.057 178.684 176.600 0.045 0.000 1.048 253 K CA 1.749 58.071 56.287 0.058 0.000 0.927 253 K CB -0.668 31.859 32.500 0.045 0.000 0.712 253 K HN 0.561 nan 8.250 nan 0.000 0.441 254 Y N -0.263 119.981 120.300 -0.094 0.000 2.097 254 Y HA -0.231 4.322 4.550 0.005 0.000 0.282 254 Y C 1.679 177.414 175.900 -0.276 0.000 1.152 254 Y CA 1.727 59.685 58.100 -0.237 0.000 1.136 254 Y CB -0.324 37.896 38.460 -0.399 0.000 0.975 254 Y HN 0.008 nan 8.280 nan 0.000 0.498 255 F N 0.361 120.318 119.950 0.011 0.000 2.325 255 F HA -0.042 4.489 4.527 0.006 0.000 0.299 255 F C 2.223 177.970 175.800 -0.089 0.000 1.090 255 F CA 1.260 59.217 58.000 -0.073 0.000 1.392 255 F CB -0.420 38.605 39.000 0.043 0.000 1.053 255 F HN -0.050 nan 8.300 nan 0.000 0.521 256 K N -0.207 120.243 120.400 0.083 0.000 2.211 256 K HA -0.054 4.269 4.320 0.006 0.000 0.203 256 K C 2.348 178.926 176.600 -0.036 0.000 1.050 256 K CA 1.016 57.321 56.287 0.029 0.000 0.945 256 K CB -0.662 31.855 32.500 0.028 0.000 0.732 256 K HN 0.343 nan 8.250 nan 0.000 0.451 257 G N 0.776 109.513 108.800 -0.104 0.000 2.534 257 G HA2 -0.144 3.819 3.960 0.006 0.000 0.217 257 G HA3 -0.144 3.819 3.960 0.006 0.000 0.217 257 G C 1.216 175.995 174.900 -0.201 0.000 1.128 257 G CA 0.252 45.264 45.100 -0.147 0.000 0.784 257 G HN 0.132 nan 8.290 nan 0.000 0.542 258 L N 0.324 121.397 121.223 -0.249 0.000 2.607 258 L HA 0.228 4.571 4.340 0.006 0.000 0.228 258 L C 2.339 179.060 176.870 -0.250 0.000 1.123 258 L CA -0.354 54.285 54.840 -0.336 0.000 0.890 258 L CB 0.035 41.819 42.059 -0.459 0.000 1.103 258 L HN 0.091 nan 8.230 nan 0.000 0.468 259 M N -0.483 119.076 119.600 -0.068 0.000 2.213 259 M HA -0.170 4.313 4.480 0.006 0.000 0.263 259 M C 2.219 178.540 176.300 0.036 0.000 1.062 259 M CA 1.603 56.919 55.300 0.027 0.000 1.105 259 M CB -0.639 31.982 32.600 0.034 0.000 1.385 259 M HN 0.278 nan 8.290 nan 0.000 0.417 260 L N -0.284 120.930 121.223 -0.016 0.000 2.017 260 L HA -0.131 4.213 4.340 0.006 0.000 0.208 260 L C 2.377 179.251 176.870 0.006 0.000 1.073 260 L CA 1.375 56.218 54.840 0.005 0.000 0.745 260 L CB -0.654 41.394 42.059 -0.018 0.000 0.894 260 L HN 0.005 nan 8.230 nan 0.000 0.432 261 V N -0.892 118.976 119.914 -0.076 0.000 2.295 261 V HA -0.347 3.777 4.120 0.006 0.000 0.246 261 V C 2.273 178.387 176.094 0.035 0.000 1.049 261 V CA 2.205 64.458 62.300 -0.078 0.000 1.024 261 V CB -0.836 30.858 31.823 -0.216 0.000 0.648 261 V HN 0.595 nan 8.190 nan 0.000 0.447 262 H N -0.471 118.666 119.070 0.112 0.000 2.495 262 H HA -0.029 4.531 4.556 0.006 0.000 0.287 262 H C 2.016 177.532 175.328 0.314 0.000 1.033 262 H CA 0.802 56.962 56.048 0.187 0.000 1.307 262 H CB 0.097 29.933 29.762 0.123 0.000 1.401 262 H HN 0.338 nan 8.280 nan 0.000 0.555 263 N N 0.849 119.766 118.700 0.362 0.000 2.512 263 N HA -0.085 4.659 4.740 0.006 0.000 0.183 263 N C 1.112 176.744 175.510 0.203 0.000 1.073 263 N CA 0.691 53.952 53.050 0.351 0.000 0.911 263 N CB 0.096 38.733 38.487 0.251 0.000 0.964 263 N HN 0.437 nan 8.380 nan 0.000 0.447 264 K N 0.305 120.815 120.400 0.182 0.000 2.442 264 K HA 0.056 4.380 4.320 0.006 0.000 0.198 264 K C 1.606 178.294 176.600 0.147 0.000 1.042 264 K CA 0.355 56.720 56.287 0.130 0.000 0.958 264 K CB 0.105 32.677 32.500 0.120 0.000 0.766 264 K HN 0.190 nan 8.250 nan 0.000 0.474 265 L N 0.336 121.678 121.223 0.198 0.000 2.291 265 L HA -0.082 4.261 4.340 0.006 0.000 0.214 265 L C 1.854 178.764 176.870 0.066 0.000 1.120 265 L CA 0.660 55.626 54.840 0.209 0.000 0.799 265 L CB -0.045 42.177 42.059 0.272 0.000 0.925 265 L HN 0.055 nan 8.230 nan 0.000 0.446 266 V N -5.844 114.016 119.914 -0.090 0.000 3.432 266 V HA 0.320 4.443 4.120 0.006 0.000 0.298 266 V C -0.395 175.615 176.094 -0.140 0.000 1.464 266 V CA -0.313 61.851 62.300 -0.226 0.000 1.046 266 V CB 0.498 31.964 31.823 -0.596 0.000 0.887 266 V HN 0.171 nan 8.190 nan 0.000 0.441 267 D N 1.279 121.638 120.400 -0.067 0.000 2.736 267 D HA 0.527 5.171 4.640 0.006 0.000 0.243 267 D C -3.045 173.214 176.300 -0.068 0.000 1.304 267 D CA -1.510 52.440 54.000 -0.083 0.000 0.934 267 D CB 2.581 43.357 40.800 -0.039 0.000 1.382 267 D HN 0.129 nan 8.370 nan 0.000 0.571 268 P HA 0.145 nan 4.420 nan 0.000 0.268 268 P C -0.859 176.195 177.300 -0.410 0.000 1.208 268 P CA -0.580 62.323 63.100 -0.328 0.000 0.777 268 P CB 0.488 31.884 31.700 -0.507 0.000 0.875 269 L N 4.147 125.145 121.223 -0.376 0.000 2.265 269 L HA 0.362 4.705 4.340 0.006 0.000 0.289 269 L C -0.911 175.742 176.870 -0.362 0.000 1.033 269 L CA -0.642 54.017 54.840 -0.303 0.000 0.814 269 L CB -0.368 41.544 42.059 -0.246 0.000 1.203 269 L HN 0.228 nan 8.230 nan 0.000 0.423 270 Y N 2.606 122.823 120.300 -0.138 0.000 2.281 270 Y HA 0.545 5.099 4.550 0.006 0.000 0.337 270 Y C 0.919 176.733 175.900 -0.144 0.000 1.304 270 Y CA 0.291 58.319 58.100 -0.120 0.000 1.465 270 Y CB 1.226 39.627 38.460 -0.099 0.000 1.350 270 Y HN 0.653 nan 8.280 nan 0.000 0.575 271 S N 0.611 116.350 115.700 0.064 0.000 2.541 271 S HA 0.347 4.821 4.470 0.006 0.000 0.271 271 S C 0.282 174.885 174.600 0.005 0.000 1.133 271 S CA -0.839 57.352 58.200 -0.014 0.000 0.876 271 S CB 0.545 63.717 63.200 -0.046 0.000 1.105 271 S HN 0.670 nan 8.310 nan 0.000 0.470 272 I N 1.253 121.812 120.570 -0.018 0.000 3.291 272 I HA 0.205 4.378 4.170 0.006 0.000 0.279 272 I C 1.389 177.502 176.117 -0.007 0.000 1.294 272 I CA 0.555 61.847 61.300 -0.013 0.000 1.428 272 I CB -0.252 37.738 38.000 -0.017 0.000 1.070 272 I HN 0.486 nan 8.210 nan 0.000 0.478 273 K N 1.520 121.913 120.400 -0.011 0.000 2.574 273 K HA 0.051 4.374 4.320 0.006 0.000 0.193 273 K C 0.330 176.926 176.600 -0.006 0.000 1.035 273 K CA 0.480 56.760 56.287 -0.012 0.000 0.982 273 K CB 0.014 32.503 32.500 -0.019 0.000 0.795 273 K HN 0.623 nan 8.250 nan 0.000 0.491 274 E N 0.000 120.201 120.200 0.002 0.000 2.725 274 E HA 0.000 4.353 4.350 0.006 0.000 0.291 274 E CA 0.000 56.404 56.400 0.006 0.000 0.976 274 E CB 0.000 29.701 29.700 0.002 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440