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 3eyt_1_C DATA FIRST_RESID -2 DATA SEQUENCE SNAXKAPELQ IQQWFNSATD LTLADLRGKV IVIEAFQXLC PGCVXHGIPL DATA SEQUENCE AQKVRAAFPE DKVAVLGLHT VFEHHEAXTP ISLKAFLHEY RIKFPVGVDQ DATA SEQUENCE PGDGAXPRTX AAYQXRGTPS LLLIDKAGDL RAHHFGDVSE LLLGAEIATL DATA SEQUENCE LGEAAPS 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.001 0.000 1.055 -2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -1 N N 1.247 119.947 118.700 -0.000 0.000 2.740 -1 N HA -0.083 4.657 4.740 -0.000 0.000 0.248 -1 N C 0.021 175.532 175.510 0.002 0.000 1.062 -1 N CA 1.069 54.120 53.050 0.001 0.000 0.704 -1 N CB -1.759 36.730 38.487 0.003 0.000 0.968 -1 N HN 1.533 nan 8.380 nan 0.000 0.547 3 A N 4.483 127.268 122.820 -0.058 0.000 2.302 3 A HA 0.495 4.815 4.320 -0.000 0.000 0.295 3 A C -2.441 175.076 177.584 -0.112 0.000 1.235 3 A CA -1.294 50.700 52.037 -0.073 0.000 0.876 3 A CB -0.031 19.038 19.000 0.116 0.000 1.133 3 A HN 0.260 nan 8.150 nan 0.000 0.533 4 P HA 0.025 nan 4.420 nan 0.000 0.267 4 P C 0.156 177.487 177.300 0.052 0.000 1.200 4 P CA -0.090 62.902 63.100 -0.181 0.000 0.772 4 P CB 0.482 31.983 31.700 -0.330 0.000 0.855 5 E N 1.948 122.182 120.200 0.057 0.000 2.442 5 E HA -0.014 4.336 4.350 -0.000 0.000 0.262 5 E C -0.294 176.398 176.600 0.154 0.000 1.004 5 E CA -0.193 56.269 56.400 0.103 0.000 0.928 5 E CB 0.250 29.991 29.700 0.070 0.000 0.937 5 E HN 0.332 nan 8.360 nan 0.000 0.446 6 L N 4.024 125.350 121.223 0.173 0.000 2.455 6 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 6 L C 0.282 177.220 176.870 0.113 0.000 1.174 6 L CA 0.490 55.426 54.840 0.160 0.000 0.869 6 L CB 0.301 42.477 42.059 0.196 0.000 1.130 6 L HN 0.501 nan 8.230 nan 0.000 0.474 7 Q N 4.518 124.361 119.800 0.070 0.000 2.425 7 Q HA 0.506 4.846 4.340 -0.000 0.000 0.254 7 Q C -1.000 174.989 176.000 -0.020 0.000 1.032 7 Q CA -0.463 55.361 55.803 0.036 0.000 0.798 7 Q CB 1.935 30.692 28.738 0.031 0.000 1.210 7 Q HN 0.404 nan 8.270 nan 0.000 0.491 8 I N 1.727 122.274 120.570 -0.040 0.000 2.530 8 I HA 0.123 4.293 4.170 -0.000 0.000 0.297 8 I C 0.921 176.965 176.117 -0.120 0.000 1.011 8 I CA -0.276 60.923 61.300 -0.169 0.000 1.107 8 I CB 1.889 39.682 38.000 -0.346 0.000 1.285 8 I HN 0.696 nan 8.210 nan 0.000 0.436 9 Q N 4.421 124.132 119.800 -0.148 0.000 2.226 9 Q HA 0.069 4.409 4.340 -0.000 0.000 0.199 9 Q C -0.197 175.741 176.000 -0.103 0.000 0.945 9 Q CA 0.887 56.637 55.803 -0.088 0.000 0.861 9 Q CB 1.029 29.728 28.738 -0.064 0.000 0.953 9 Q HN 0.807 nan 8.270 nan 0.000 0.490 10 Q N -2.043 117.640 119.800 -0.194 0.000 2.633 10 Q HA 0.349 4.689 4.340 -0.000 0.000 0.289 10 Q C -1.889 173.908 176.000 -0.339 0.000 0.940 10 Q CA -0.911 54.772 55.803 -0.200 0.000 0.785 10 Q CB 0.378 28.986 28.738 -0.216 0.000 1.467 10 Q HN 0.104 nan 8.270 nan 0.000 0.401 11 W N 0.768 121.952 121.300 -0.193 0.000 2.666 11 W HA 0.670 5.330 4.660 -0.000 0.000 0.334 11 W C -1.144 175.205 176.519 -0.283 0.000 1.051 11 W CA -0.478 56.800 57.345 -0.111 0.000 1.224 11 W CB 1.602 31.045 29.460 -0.028 0.000 1.405 11 W HN 0.491 nan 8.180 nan 0.000 0.513 12 F N 2.872 123.032 119.950 0.350 0.000 2.492 12 F HA 0.287 4.813 4.527 -0.001 0.000 0.327 12 F C 0.539 176.488 175.800 0.248 0.000 1.079 12 F CA -0.945 57.196 58.000 0.235 0.000 0.967 12 F CB 1.312 40.408 39.000 0.160 0.000 1.169 12 F HN 0.362 nan 8.300 nan 0.000 0.472 13 N N 0.701 119.606 118.700 0.341 0.000 2.754 13 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 13 N C -0.750 174.863 175.510 0.172 0.000 1.093 13 N CA 0.896 54.078 53.050 0.220 0.000 0.699 13 N CB -1.245 37.358 38.487 0.192 0.000 1.016 13 N HN 0.427 nan 8.380 nan 0.000 0.552 14 S N -1.767 114.014 115.700 0.136 0.000 2.614 14 S HA 0.709 5.179 4.470 -0.000 0.000 0.275 14 S C 0.865 175.457 174.600 -0.013 0.000 1.161 14 S CA 0.082 58.288 58.200 0.011 0.000 0.969 14 S CB 1.575 64.698 63.200 -0.128 0.000 1.059 14 S HN 0.325 nan 8.310 nan 0.000 0.482 15 A N 3.293 126.093 122.820 -0.034 0.000 1.972 15 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 15 A C 1.318 178.870 177.584 -0.052 0.000 1.169 15 A CA 1.905 53.925 52.037 -0.028 0.000 0.635 15 A CB -0.823 18.162 19.000 -0.024 0.000 0.810 15 A HN 1.069 nan 8.150 nan 0.000 0.446 16 T N -3.652 110.833 114.554 -0.115 0.000 2.910 16 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 16 T C -1.048 173.497 174.700 -0.258 0.000 1.050 16 T CA -0.759 61.260 62.100 -0.135 0.000 1.011 16 T CB 1.402 70.193 68.868 -0.128 0.000 1.195 16 T HN 0.025 nan 8.240 nan 0.000 0.540 17 D N 2.001 122.302 120.400 -0.165 0.000 2.563 17 D HA 0.270 4.910 4.640 -0.000 0.000 0.222 17 D C 0.238 176.415 176.300 -0.204 0.000 1.145 17 D CA -0.115 53.806 54.000 -0.131 0.000 1.001 17 D CB -0.036 40.852 40.800 0.146 0.000 1.049 17 D HN 0.451 nan 8.370 nan 0.000 0.515 18 L N 1.583 122.394 121.223 -0.686 0.000 2.593 18 L HA -0.049 4.291 4.340 -0.000 0.000 0.287 18 L C 1.342 178.190 176.870 -0.036 0.000 1.243 18 L CA 0.693 55.257 54.840 -0.459 0.000 0.890 18 L CB 0.021 41.569 42.059 -0.852 0.000 1.134 18 L HN 0.272 nan 8.230 nan 0.000 0.502 19 T N -0.402 114.154 114.554 0.003 0.000 2.916 19 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 19 T C 1.054 175.794 174.700 0.067 0.000 1.064 19 T CA -1.032 61.123 62.100 0.092 0.000 1.011 19 T CB 1.363 70.275 68.868 0.074 0.000 1.152 19 T HN 0.411 nan 8.240 nan 0.000 0.510 20 L N 0.809 122.088 121.223 0.093 0.000 2.083 20 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 20 L C 3.168 180.064 176.870 0.043 0.000 1.083 20 L CA 1.612 56.496 54.840 0.073 0.000 0.752 20 L CB -1.000 41.115 42.059 0.095 0.000 0.899 20 L HN 0.953 nan 8.230 nan 0.000 0.433 21 A N 0.088 122.931 122.820 0.039 0.000 1.902 21 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 21 A C 1.867 179.458 177.584 0.011 0.000 1.181 21 A CA 1.969 54.020 52.037 0.023 0.000 0.623 21 A CB -0.536 18.478 19.000 0.023 0.000 0.818 21 A HN 0.345 nan 8.150 nan 0.000 0.443 22 D N -0.236 120.166 120.400 0.004 0.000 2.228 22 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 22 D C 1.382 177.673 176.300 -0.015 0.000 0.988 22 D CA 1.023 55.015 54.000 -0.014 0.000 0.864 22 D CB -0.169 40.608 40.800 -0.037 0.000 0.928 22 D HN 0.486 nan 8.370 nan 0.000 0.469 23 L N -0.174 121.045 121.223 -0.006 0.000 2.728 23 L HA 0.135 4.475 4.340 -0.000 0.000 0.238 23 L C 0.749 177.619 176.870 -0.000 0.000 1.143 23 L CA -0.555 54.281 54.840 -0.006 0.000 0.937 23 L CB 0.334 42.392 42.059 -0.003 0.000 1.225 23 L HN -0.222 nan 8.230 nan 0.000 0.507 24 R N 1.452 121.954 120.500 0.003 0.000 2.481 24 R HA -0.001 4.339 4.340 -0.000 0.000 0.291 24 R C 1.159 177.459 176.300 0.000 0.000 0.934 24 R CA 1.155 57.257 56.100 0.004 0.000 1.116 24 R CB -0.122 30.181 30.300 0.004 0.000 0.895 24 R HN 0.479 nan 8.270 nan 0.000 0.410 25 G N 3.028 111.827 108.800 -0.001 0.000 2.234 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.235 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.235 25 G C -0.057 174.839 174.900 -0.006 0.000 0.997 25 G CA 0.331 45.430 45.100 -0.002 0.000 0.623 25 G HN 0.521 nan 8.290 nan 0.000 0.514 26 K N 0.467 120.862 120.400 -0.008 0.000 2.110 26 K HA 0.636 4.956 4.320 -0.000 0.000 0.263 26 K C 0.352 176.938 176.600 -0.024 0.000 0.975 26 K CA -0.771 55.507 56.287 -0.015 0.000 0.895 26 K CB 2.535 35.026 32.500 -0.014 0.000 1.060 26 K HN 0.028 nan 8.250 nan 0.000 0.448 27 V N 4.109 123.997 119.914 -0.044 0.000 2.637 27 V HA 0.138 4.258 4.120 -0.000 0.000 0.296 27 V C 0.150 176.207 176.094 -0.063 0.000 1.046 27 V CA -0.009 62.253 62.300 -0.063 0.000 1.066 27 V CB 0.279 32.037 31.823 -0.109 0.000 0.968 27 V HN 0.545 nan 8.190 nan 0.000 0.483 28 I N 4.948 125.489 120.570 -0.048 0.000 2.406 28 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 28 I C -0.593 175.494 176.117 -0.050 0.000 0.999 28 I CA -0.724 60.553 61.300 -0.038 0.000 1.124 28 I CB 1.984 39.980 38.000 -0.006 0.000 1.289 28 I HN 0.236 nan 8.210 nan 0.000 0.441 29 V N 7.256 127.130 119.914 -0.067 0.000 2.384 29 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 29 V C -0.023 176.034 176.094 -0.063 0.000 1.020 29 V CA -0.410 61.849 62.300 -0.068 0.000 0.850 29 V CB 1.632 33.400 31.823 -0.093 0.000 0.987 29 V HN 0.477 nan 8.190 nan 0.000 0.436 30 I N 3.868 124.411 120.570 -0.044 0.000 2.378 30 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 30 I C -0.272 175.852 176.117 0.010 0.000 0.992 30 I CA -0.595 60.690 61.300 -0.025 0.000 1.154 30 I CB 1.940 39.896 38.000 -0.075 0.000 1.315 30 I HN 0.568 nan 8.210 nan 0.000 0.448 31 E N 5.922 126.165 120.200 0.073 0.000 2.081 31 E HA 0.576 4.926 4.350 -0.000 0.000 0.276 31 E C -0.885 175.903 176.600 0.313 0.000 0.950 31 E CA -0.488 56.009 56.400 0.162 0.000 0.776 31 E CB 1.333 31.112 29.700 0.132 0.000 1.094 31 E HN 0.648 nan 8.360 nan 0.000 0.402 32 A N 5.250 128.218 122.820 0.246 0.000 2.274 32 A HA 0.661 4.981 4.320 -0.000 0.000 0.309 32 A C -0.906 176.886 177.584 0.347 0.000 1.226 32 A CA -0.553 51.618 52.037 0.224 0.000 0.853 32 A CB -0.303 18.742 19.000 0.076 0.000 1.146 32 A HN 0.642 nan 8.150 nan 0.000 0.518 33 F N -0.003 120.031 119.950 0.141 0.000 2.662 33 F HA 0.743 5.270 4.527 -0.000 0.000 0.312 33 F C -0.597 175.282 175.800 0.131 0.000 1.113 33 F CA -0.951 57.138 58.000 0.148 0.000 0.951 33 F CB 1.091 40.183 39.000 0.154 0.000 1.344 33 F HN 0.523 nan 8.300 nan 0.000 0.462 37 C N 2.192 121.470 119.300 -0.037 0.000 2.303 37 C HA 0.424 4.884 4.460 -0.000 0.000 0.341 37 C C -0.598 174.416 174.990 0.040 0.000 1.244 37 C CA -1.149 57.881 59.018 0.020 0.000 1.765 37 C CB 0.745 28.522 27.740 0.063 0.000 2.379 37 C HN 0.110 nan 8.230 nan 0.000 0.530 38 P HA 0.010 nan 4.420 nan 0.000 0.216 38 P C 1.602 178.923 177.300 0.035 0.000 1.150 38 P CA 1.904 65.023 63.100 0.031 0.000 0.837 38 P CB 0.012 31.732 31.700 0.033 0.000 0.786 39 G N -0.975 107.876 108.800 0.086 0.000 2.422 39 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 39 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 39 G C 1.552 176.532 174.900 0.134 0.000 1.140 39 G CA 0.671 45.862 45.100 0.151 0.000 0.775 39 G HN 0.240 nan 8.290 nan 0.000 0.545 40 C N -0.137 119.239 119.300 0.127 0.000 2.429 40 C HA 0.135 4.595 4.460 -0.000 0.000 0.277 40 C C 2.000 177.024 174.990 0.058 0.000 1.262 40 C CA -0.447 58.655 59.018 0.140 0.000 1.733 40 C CB -0.851 27.025 27.740 0.227 0.000 2.010 40 C HN 0.193 nan 8.230 nan 0.000 0.483 44 G N 1.263 110.155 108.800 0.154 0.000 2.414 44 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 44 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 44 G C 1.456 176.402 174.900 0.077 0.000 1.188 44 G CA 1.277 46.452 45.100 0.125 0.000 0.783 44 G HN 0.236 nan 8.290 nan 0.000 0.537 45 I N 1.530 122.114 120.570 0.024 0.000 2.179 45 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 45 I C -0.258 175.888 176.117 0.049 0.000 1.088 45 I CA 0.963 62.255 61.300 -0.013 0.000 1.357 45 I CB -0.577 37.337 38.000 -0.144 0.000 1.051 45 I HN 0.156 nan 8.210 nan 0.000 0.409 46 P HA -0.180 nan 4.420 nan 0.000 0.218 46 P C 1.763 179.104 177.300 0.069 0.000 1.148 46 P CA 1.093 64.224 63.100 0.052 0.000 0.822 46 P CB 0.031 31.755 31.700 0.039 0.000 0.784 47 L N -0.115 121.152 121.223 0.073 0.000 2.017 47 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 47 L C 2.220 179.124 176.870 0.056 0.000 1.073 47 L CA 2.089 56.968 54.840 0.066 0.000 0.745 47 L CB -1.551 40.548 42.059 0.065 0.000 0.894 47 L HN -0.115 nan 8.230 nan 0.000 0.432 48 A N -1.153 121.697 122.820 0.050 0.000 1.908 48 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 48 A C 2.146 179.739 177.584 0.015 0.000 1.181 48 A CA 1.613 53.634 52.037 -0.027 0.000 0.627 48 A CB -0.582 18.374 19.000 -0.074 0.000 0.818 48 A HN 0.591 nan 8.150 nan 0.000 0.445 49 Q N 0.104 120.002 119.800 0.164 0.000 2.061 49 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 49 Q C 1.981 178.045 176.000 0.106 0.000 0.984 49 Q CA 1.983 57.903 55.803 0.194 0.000 0.846 49 Q CB -0.444 28.383 28.738 0.147 0.000 0.902 49 Q HN 0.755 nan 8.270 nan 0.000 0.421 50 K N -0.186 120.259 120.400 0.076 0.000 2.026 50 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 50 K C 2.217 178.860 176.600 0.072 0.000 1.048 50 K CA 1.225 57.545 56.287 0.055 0.000 0.929 50 K CB -0.138 32.390 32.500 0.047 0.000 0.713 50 K HN -0.020 nan 8.250 nan 0.000 0.439 51 V N 1.414 121.389 119.914 0.101 0.000 2.287 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 51 V C 2.374 178.583 176.094 0.192 0.000 1.053 51 V CA 1.998 64.415 62.300 0.194 0.000 1.027 51 V CB -0.492 31.399 31.823 0.113 0.000 0.646 51 V HN 0.273 nan 8.190 nan 0.000 0.447 52 R N 1.096 121.645 120.500 0.083 0.000 2.091 52 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 52 R C 2.115 178.471 176.300 0.093 0.000 1.136 52 R CA 2.050 58.200 56.100 0.083 0.000 0.959 52 R CB -0.961 29.395 30.300 0.093 0.000 0.856 52 R HN 0.451 nan 8.270 nan 0.000 0.437 53 A N -0.209 122.652 122.820 0.068 0.000 1.969 53 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 53 A C 2.256 179.822 177.584 -0.030 0.000 1.169 53 A CA 1.497 53.549 52.037 0.026 0.000 0.635 53 A CB -0.729 18.281 19.000 0.017 0.000 0.810 53 A HN 0.486 nan 8.150 nan 0.000 0.445 54 A N -1.586 121.193 122.820 -0.070 0.000 2.021 54 A HA 0.441 4.761 4.320 -0.000 0.000 0.216 54 A C 0.439 177.698 177.584 -0.542 0.000 1.163 54 A CA 0.279 52.125 52.037 -0.318 0.000 0.676 54 A CB -0.165 18.573 19.000 -0.437 0.000 0.818 54 A HN 0.350 nan 8.150 nan 0.000 0.453 55 F N -0.154 119.797 119.950 0.000 0.000 2.538 55 F HA 0.510 5.037 4.527 -0.000 0.000 0.325 55 F C -2.284 173.517 175.800 0.002 0.000 1.066 55 F CA -2.823 55.176 58.000 -0.000 0.000 0.946 55 F CB 1.420 40.417 39.000 -0.004 0.000 1.199 55 F HN -0.119 nan 8.300 nan 0.000 0.473 56 P HA 0.147 nan 4.420 nan 0.000 0.278 56 P C -0.035 177.322 177.300 0.095 0.000 1.238 56 P CA -0.253 62.909 63.100 0.104 0.000 0.794 56 P CB 1.060 32.806 31.700 0.076 0.000 0.955 57 E N 1.796 122.036 120.200 0.067 0.000 2.204 57 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 57 E C 1.112 177.734 176.600 0.036 0.000 0.990 57 E CA 1.342 57.773 56.400 0.051 0.000 0.821 57 E CB -0.296 29.431 29.700 0.044 0.000 0.750 57 E HN 0.622 nan 8.360 nan 0.000 0.477 58 D N 1.045 121.467 120.400 0.036 0.000 2.269 58 D HA -0.134 4.506 4.640 -0.000 0.000 0.208 58 D C 1.504 177.819 176.300 0.024 0.000 0.963 58 D CA 0.913 54.928 54.000 0.025 0.000 0.864 58 D CB -0.108 40.706 40.800 0.024 0.000 0.936 58 D HN 0.127 nan 8.370 nan 0.000 0.505 59 K N -0.489 119.933 120.400 0.036 0.000 2.287 59 K HA 0.210 4.530 4.320 -0.000 0.000 0.199 59 K C -0.012 176.589 176.600 0.001 0.000 1.061 59 K CA 0.189 56.492 56.287 0.027 0.000 0.976 59 K CB 1.597 34.130 32.500 0.054 0.000 0.898 59 K HN -0.054 nan 8.250 nan 0.000 0.492 60 V N 1.615 121.536 119.914 0.011 0.000 2.483 60 V HA 0.448 4.568 4.120 -0.000 0.000 0.297 60 V C -0.883 175.204 176.094 -0.013 0.000 1.027 60 V CA -1.130 61.150 62.300 -0.034 0.000 0.855 60 V CB 1.417 33.195 31.823 -0.075 0.000 0.995 60 V HN 0.166 nan 8.190 nan 0.000 0.424 61 A N 4.748 127.550 122.820 -0.030 0.000 2.301 61 A HA 0.828 5.148 4.320 -0.000 0.000 0.312 61 A C -0.588 176.964 177.584 -0.053 0.000 1.182 61 A CA -0.444 51.579 52.037 -0.023 0.000 0.826 61 A CB 1.134 20.126 19.000 -0.014 0.000 1.134 61 A HN 0.706 nan 8.150 nan 0.000 0.501 62 V N 4.022 123.889 119.914 -0.079 0.000 2.409 62 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 62 V C -0.340 175.637 176.094 -0.194 0.000 1.020 62 V CA -0.229 61.944 62.300 -0.212 0.000 0.848 62 V CB 1.109 32.703 31.823 -0.382 0.000 0.990 62 V HN 0.768 nan 8.190 nan 0.000 0.430 63 L N 3.789 124.947 121.223 -0.109 0.000 2.381 63 L HA 0.811 5.151 4.340 -0.000 0.000 0.268 63 L C 0.550 177.548 176.870 0.214 0.000 0.997 63 L CA -0.613 54.331 54.840 0.174 0.000 0.818 63 L CB 2.213 44.430 42.059 0.263 0.000 1.310 63 L HN 0.727 nan 8.230 nan 0.000 0.416 64 G N 1.697 110.831 108.800 0.557 0.000 2.389 64 G HA2 0.593 4.553 3.960 -0.000 0.000 0.317 64 G HA3 0.593 4.553 3.960 -0.000 0.000 0.317 64 G C -1.478 173.708 174.900 0.477 0.000 1.137 64 G CA -0.339 45.158 45.100 0.662 0.000 0.870 64 G HN 0.376 nan 8.290 nan 0.000 0.496 65 L N 1.719 123.179 121.223 0.394 0.000 2.372 65 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 65 L C -0.253 176.560 176.870 -0.096 0.000 0.989 65 L CA -0.757 54.142 54.840 0.098 0.000 0.841 65 L CB 1.312 43.374 42.059 0.006 0.000 1.225 65 L HN 0.702 nan 8.230 nan 0.000 0.414 66 H N 3.985 122.829 119.070 -0.377 0.000 3.004 66 H HA 0.270 4.826 4.556 0.000 0.000 0.267 66 H C -0.646 174.459 175.328 -0.372 0.000 1.165 66 H CA 0.143 55.768 56.048 -0.706 0.000 1.450 66 H CB 0.588 30.008 29.762 -0.570 0.000 1.488 66 H HN 0.722 nan 8.280 nan 0.000 0.478 67 T N 2.697 116.972 114.554 -0.465 0.000 3.145 67 T HA 0.256 4.606 4.350 -0.000 0.000 0.362 67 T C 0.035 174.568 174.700 -0.277 0.000 1.340 67 T CA -0.815 61.141 62.100 -0.241 0.000 1.069 67 T CB 0.082 68.907 68.868 -0.071 0.000 1.129 67 T HN 0.152 nan 8.240 nan 0.000 0.585 68 V N 5.408 125.069 119.914 -0.421 0.000 2.408 68 V HA 0.332 4.452 4.120 -0.000 0.000 0.267 68 V C 0.510 176.402 176.094 -0.337 0.000 1.047 68 V CA -0.544 61.449 62.300 -0.513 0.000 0.937 68 V CB -0.566 30.932 31.823 -0.542 0.000 0.999 68 V HN 0.943 nan 8.190 nan 0.000 0.472 69 F N 2.150 121.870 119.950 -0.384 0.000 2.688 69 F HA 0.568 5.095 4.527 0.000 0.000 0.310 69 F C 0.426 176.004 175.800 -0.370 0.000 1.098 69 F CA -0.634 57.212 58.000 -0.256 0.000 1.228 69 F CB 0.177 39.104 39.000 -0.122 0.000 1.042 69 F HN 0.524 nan 8.300 nan 0.000 0.557 70 E N -1.349 118.269 120.200 -0.970 0.000 2.407 70 E HA 0.232 4.582 4.350 -0.000 0.000 0.279 70 E C -0.799 175.404 176.600 -0.662 0.000 1.012 70 E CA -0.997 54.953 56.400 -0.749 0.000 0.800 70 E CB 0.454 29.711 29.700 -0.739 0.000 1.276 70 E HN 0.151 nan 8.360 nan 0.000 0.452 71 H N 0.405 119.333 119.070 -0.236 0.000 2.713 71 H HA -0.149 4.407 4.556 0.000 0.000 0.311 71 H C 0.357 175.597 175.328 -0.148 0.000 1.175 71 H CA 1.268 57.230 56.048 -0.144 0.000 1.143 71 H CB -2.112 27.546 29.762 -0.172 0.000 1.434 71 H HN 0.669 nan 8.280 nan 0.000 0.418 72 H N 1.097 120.148 119.070 -0.033 0.000 2.390 72 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 72 H C 2.212 177.530 175.328 -0.016 0.000 1.106 72 H CA 1.761 57.781 56.048 -0.048 0.000 1.297 72 H CB 0.293 30.025 29.762 -0.050 0.000 1.375 72 H HN 0.627 nan 8.280 nan 0.000 0.509 73 E N 1.476 121.751 120.200 0.126 0.000 2.347 73 E HA 0.025 4.375 4.350 -0.000 0.000 0.196 73 E C 1.013 177.639 176.600 0.044 0.000 1.008 73 E CA 0.709 57.153 56.400 0.074 0.000 0.852 73 E CB -0.174 29.563 29.700 0.061 0.000 0.783 73 E HN 0.417 nan 8.360 nan 0.000 0.505 77 P HA 0.070 nan 4.420 nan 0.000 0.218 77 P C 1.640 179.042 177.300 0.171 0.000 1.148 77 P CA 0.542 63.786 63.100 0.239 0.000 0.822 77 P CB -0.007 31.886 31.700 0.321 0.000 0.784 78 I N -1.257 119.386 120.570 0.121 0.000 2.286 78 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 78 I C 1.762 177.896 176.117 0.029 0.000 1.115 78 I CA 1.483 62.832 61.300 0.081 0.000 1.392 78 I CB -0.033 38.006 38.000 0.066 0.000 1.065 78 I HN -0.106 nan 8.210 nan 0.000 0.418 79 S N 0.757 116.471 115.700 0.024 0.000 2.368 79 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 79 S C 1.769 176.356 174.600 -0.021 0.000 1.029 79 S CA 1.292 59.498 58.200 0.010 0.000 0.988 79 S CB -0.362 62.845 63.200 0.011 0.000 0.838 79 S HN 0.427 nan 8.310 nan 0.000 0.462 80 L N 2.287 123.448 121.223 -0.103 0.000 2.046 80 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 80 L C 2.143 178.823 176.870 -0.315 0.000 1.077 80 L CA 1.861 56.556 54.840 -0.240 0.000 0.747 80 L CB -0.574 41.266 42.059 -0.365 0.000 0.896 80 L HN 0.139 nan 8.230 nan 0.000 0.432 81 K N -0.837 119.280 120.400 -0.472 0.000 2.044 81 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 81 K C 1.970 178.487 176.600 -0.138 0.000 1.049 81 K CA 1.587 57.590 56.287 -0.473 0.000 0.927 81 K CB -0.269 32.115 32.500 -0.193 0.000 0.713 81 K HN 0.490 nan 8.250 nan 0.000 0.443 82 A N 0.445 123.245 122.820 -0.034 0.000 1.898 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 82 A C 1.974 179.635 177.584 0.128 0.000 1.181 82 A CA 1.222 53.289 52.037 0.050 0.000 0.620 82 A CB -0.736 18.295 19.000 0.052 0.000 0.819 82 A HN 0.513 nan 8.150 nan 0.000 0.442 83 F N 0.811 120.751 119.950 -0.016 0.000 2.134 83 F HA -0.149 4.378 4.527 0.000 0.000 0.299 83 F C 1.852 177.688 175.800 0.059 0.000 1.097 83 F CA 1.780 59.812 58.000 0.052 0.000 1.264 83 F CB -0.224 38.751 39.000 -0.041 0.000 1.001 83 F HN 0.141 nan 8.300 nan 0.000 0.479 84 L N -0.542 120.676 121.223 -0.007 0.000 2.083 84 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 84 L C 2.711 179.503 176.870 -0.130 0.000 1.083 84 L CA 1.601 56.355 54.840 -0.142 0.000 0.752 84 L CB -1.243 40.739 42.059 -0.129 0.000 0.899 84 L HN 0.327 nan 8.230 nan 0.000 0.433 85 H N 0.644 119.634 119.070 -0.133 0.000 2.270 85 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 85 H C 2.063 177.303 175.328 -0.146 0.000 1.077 85 H CA 1.718 57.699 56.048 -0.112 0.000 1.294 85 H CB 0.316 30.034 29.762 -0.074 0.000 1.371 85 H HN 0.255 nan 8.280 nan 0.000 0.491 86 E N 0.406 120.525 120.200 -0.136 0.000 2.118 86 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 86 E C 1.718 178.024 176.600 -0.491 0.000 0.992 86 E CA 0.998 57.224 56.400 -0.288 0.000 0.804 86 E CB -0.405 29.163 29.700 -0.219 0.000 0.741 86 E HN 0.624 nan 8.360 nan 0.000 0.458 87 Y N 0.157 120.184 120.300 -0.454 0.000 2.461 87 Y HA 0.177 4.728 4.550 0.000 0.000 0.277 87 Y C 0.217 175.893 175.900 -0.373 0.000 1.182 87 Y CA -0.122 57.701 58.100 -0.462 0.000 1.276 87 Y CB 0.100 38.121 38.460 -0.731 0.000 1.087 87 Y HN -0.109 nan 8.280 nan 0.000 0.519 88 R N 0.464 120.808 120.500 -0.261 0.000 3.322 88 R HA -0.214 4.126 4.340 -0.000 0.000 0.253 88 R C -0.912 175.261 176.300 -0.212 0.000 0.987 88 R CA 0.474 56.436 56.100 -0.230 0.000 0.666 88 R CB -2.540 27.641 30.300 -0.198 0.000 1.072 88 R HN 0.329 nan 8.270 nan 0.000 0.447 89 I N 1.323 121.728 120.570 -0.276 0.000 2.301 89 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 89 I C 1.247 177.128 176.117 -0.394 0.000 1.046 89 I CA -0.115 60.925 61.300 -0.433 0.000 1.282 89 I CB 1.030 38.708 38.000 -0.536 0.000 1.409 89 I HN 0.049 nan 8.210 nan 0.000 0.484 90 K N 5.719 125.911 120.400 -0.346 0.000 2.360 90 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 90 K C 0.155 176.723 176.600 -0.054 0.000 1.049 90 K CA 0.169 56.373 56.287 -0.140 0.000 1.049 90 K CB 0.024 32.502 32.500 -0.037 0.000 0.881 90 K HN 0.483 nan 8.250 nan 0.000 0.542 91 F N 1.960 121.956 119.950 0.076 0.000 2.403 91 F HA 0.478 5.005 4.527 0.000 0.000 0.320 91 F C -2.391 173.513 175.800 0.174 0.000 1.176 91 F CA -3.578 54.484 58.000 0.103 0.000 1.206 91 F CB -0.948 38.105 39.000 0.090 0.000 1.235 91 F HN -0.268 nan 8.300 nan 0.000 0.565 92 P HA 0.200 nan 4.420 nan 0.000 0.268 92 P C -1.018 176.720 177.300 0.731 0.000 1.204 92 P CA -0.086 63.316 63.100 0.505 0.000 0.768 92 P CB 1.079 32.957 31.700 0.296 0.000 0.842 93 V N 3.535 123.870 119.914 0.701 0.000 2.531 93 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 93 V C 0.565 176.850 176.094 0.320 0.000 1.034 93 V CA -0.551 62.091 62.300 0.570 0.000 0.865 93 V CB 1.944 34.053 31.823 0.477 0.000 0.995 93 V HN 0.676 nan 8.190 nan 0.000 0.424 94 G N 2.956 111.640 108.800 -0.193 0.000 2.379 94 G HA2 0.575 4.535 3.960 -0.000 0.000 0.327 94 G HA3 0.575 4.535 3.960 -0.000 0.000 0.327 94 G C -0.783 173.907 174.900 -0.351 0.000 1.145 94 G CA -0.519 44.039 45.100 -0.904 0.000 0.905 94 G HN 0.539 nan 8.290 nan 0.000 0.466 95 V N 2.976 122.732 119.914 -0.264 0.000 2.432 95 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 95 V C 0.271 176.266 176.094 -0.165 0.000 1.046 95 V CA -0.701 61.541 62.300 -0.096 0.000 0.945 95 V CB 1.187 33.020 31.823 0.018 0.000 0.992 95 V HN 0.734 nan 8.190 nan 0.000 0.471 96 D N 4.184 124.502 120.400 -0.136 0.000 2.424 96 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 96 D C 0.323 176.580 176.300 -0.072 0.000 1.134 96 D CA 0.145 54.077 54.000 -0.113 0.000 0.881 96 D CB 0.748 41.490 40.800 -0.097 0.000 1.191 96 D HN 0.589 nan 8.370 nan 0.000 0.445 97 Q N 3.523 123.290 119.800 -0.055 0.000 2.395 97 Q HA 0.173 4.513 4.340 -0.000 0.000 0.271 97 Q C -1.826 174.166 176.000 -0.013 0.000 1.026 97 Q CA -1.254 54.531 55.803 -0.031 0.000 0.900 97 Q CB 0.445 29.170 28.738 -0.021 0.000 1.266 97 Q HN 0.379 nan 8.270 nan 0.000 0.430 98 P HA -0.024 nan 4.420 nan 0.000 0.268 98 P C -0.348 176.949 177.300 -0.006 0.000 1.205 98 P CA 0.130 63.230 63.100 -0.001 0.000 0.771 98 P CB 0.679 32.370 31.700 -0.015 0.000 0.858 99 G N 1.804 110.604 108.800 -0.000 0.000 2.537 99 G HA2 0.117 4.077 3.960 -0.000 0.000 0.297 99 G HA3 0.117 4.077 3.960 -0.000 0.000 0.297 99 G C 0.575 175.465 174.900 -0.018 0.000 1.310 99 G CA -0.395 44.702 45.100 -0.003 0.000 1.027 99 G HN 0.325 nan 8.290 nan 0.000 0.505 100 D N -0.350 120.041 120.400 -0.016 0.000 2.144 100 D HA -0.006 4.634 4.640 -0.000 0.000 0.199 100 D C 1.613 177.896 176.300 -0.028 0.000 0.984 100 D CA 1.522 55.509 54.000 -0.022 0.000 0.834 100 D CB 0.041 40.830 40.800 -0.018 0.000 0.955 100 D HN 0.375 nan 8.370 nan 0.000 0.465 101 G N -0.350 108.438 108.800 -0.021 0.000 3.122 101 G HA2 0.559 4.519 3.960 -0.000 0.000 0.180 101 G HA3 0.559 4.519 3.960 -0.000 0.000 0.180 101 G C -0.247 174.645 174.900 -0.014 0.000 1.279 101 G CA 0.161 45.248 45.100 -0.022 0.000 0.987 101 G HN 0.259 nan 8.290 nan 0.000 0.589 105 R N -0.546 119.961 120.500 0.010 0.000 2.062 105 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 105 R C 0.814 177.138 176.300 0.039 0.000 1.128 105 R CA 1.369 57.479 56.100 0.016 0.000 0.960 105 R CB -0.549 29.758 30.300 0.011 0.000 0.855 105 R HN 0.568 nan 8.270 nan 0.000 0.432 109 A N -0.753 122.090 122.820 0.039 0.000 1.978 109 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 109 A C 1.701 179.232 177.584 -0.089 0.000 1.170 109 A CA 2.038 54.063 52.037 -0.021 0.000 0.636 109 A CB -0.749 18.244 19.000 -0.011 0.000 0.810 109 A HN 0.760 nan 8.150 nan 0.000 0.448 110 Y N -0.295 119.985 120.300 -0.034 0.000 2.490 110 Y HA 0.155 4.705 4.550 0.000 0.000 0.281 110 Y C 0.769 176.692 175.900 0.038 0.000 1.174 110 Y CA 0.442 58.521 58.100 -0.035 0.000 1.295 110 Y CB -0.170 38.221 38.460 -0.115 0.000 1.062 110 Y HN 0.471 nan 8.280 nan 0.000 0.522 114 G N 0.525 108.925 108.800 -0.667 0.000 2.351 114 G HA2 0.186 4.146 3.960 -0.000 0.000 0.279 114 G HA3 0.186 4.146 3.960 -0.000 0.000 0.279 114 G C -1.325 173.691 174.900 0.192 0.000 1.297 114 G CA -0.095 44.837 45.100 -0.280 0.000 0.886 114 G HN 0.070 nan 8.290 nan 0.000 0.493 115 T N -0.560 114.289 114.554 0.493 0.000 2.907 115 T HA 0.839 5.189 4.350 -0.000 0.000 0.292 115 T C -3.007 171.941 174.700 0.413 0.000 1.043 115 T CA -1.494 60.872 62.100 0.444 0.000 1.003 115 T CB 2.683 71.770 68.868 0.364 0.000 1.084 115 T HN 0.593 nan 8.240 nan 0.000 0.483 116 P HA 0.465 nan 4.420 nan 0.000 0.278 116 P C -0.858 176.657 177.300 0.358 0.000 1.238 116 P CA -0.418 62.864 63.100 0.304 0.000 0.794 116 P CB 0.995 32.833 31.700 0.230 0.000 0.955 117 S N 1.487 117.386 115.700 0.331 0.000 2.513 117 S HA 0.566 5.036 4.470 -0.000 0.000 0.299 117 S C -0.561 174.178 174.600 0.231 0.000 1.087 117 S CA -0.660 57.743 58.200 0.339 0.000 1.012 117 S CB 1.162 64.561 63.200 0.333 0.000 1.044 117 S HN 0.454 nan 8.310 nan 0.000 0.485 118 L N 4.040 125.412 121.223 0.248 0.000 2.325 118 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 118 L C -1.631 175.315 176.870 0.127 0.000 1.004 118 L CA -0.661 54.284 54.840 0.175 0.000 0.823 118 L CB 0.674 42.853 42.059 0.200 0.000 1.236 118 L HN 0.438 nan 8.230 nan 0.000 0.415 119 L N 6.142 127.366 121.223 0.002 0.000 2.346 119 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 119 L C -0.591 176.263 176.870 -0.027 0.000 1.007 119 L CA -0.563 54.233 54.840 -0.073 0.000 0.818 119 L CB 1.823 43.741 42.059 -0.236 0.000 1.284 119 L HN 0.606 nan 8.230 nan 0.000 0.424 120 L N 4.448 125.666 121.223 -0.009 0.000 2.349 120 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 120 L C -0.556 176.316 176.870 0.003 0.000 0.996 120 L CA -0.427 54.410 54.840 -0.004 0.000 0.825 120 L CB 2.464 44.528 42.059 0.008 0.000 1.243 120 L HN 0.482 nan 8.230 nan 0.000 0.412 121 I N 2.739 123.309 120.570 0.001 0.000 2.378 121 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 121 I C -0.217 175.899 176.117 -0.001 0.000 0.992 121 I CA -0.772 60.538 61.300 0.017 0.000 1.154 121 I CB 1.950 39.973 38.000 0.039 0.000 1.315 121 I HN 0.569 nan 8.210 nan 0.000 0.448 122 D N 5.690 126.092 120.400 0.002 0.000 2.398 122 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 122 D C 0.656 176.952 176.300 -0.005 0.000 1.227 122 D CA -0.374 53.621 54.000 -0.007 0.000 0.980 122 D CB 0.762 41.560 40.800 -0.004 0.000 1.106 122 D HN 0.366 nan 8.370 nan 0.000 0.493 123 K N -0.477 119.918 120.400 -0.009 0.000 2.281 123 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 123 K C 1.510 178.110 176.600 -0.000 0.000 1.046 123 K CA 1.299 57.582 56.287 -0.006 0.000 0.938 123 K CB -0.221 32.275 32.500 -0.007 0.000 0.737 123 K HN 0.507 nan 8.250 nan 0.000 0.458 124 A N 0.229 123.050 122.820 0.002 0.000 2.275 124 A HA 0.258 4.578 4.320 -0.000 0.000 0.212 124 A C 1.353 178.942 177.584 0.008 0.000 1.201 124 A CA 0.647 52.686 52.037 0.004 0.000 0.843 124 A CB -0.029 18.973 19.000 0.002 0.000 0.873 124 A HN 0.373 nan 8.150 nan 0.000 0.492 125 G N -0.474 108.333 108.800 0.012 0.000 2.157 125 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.239 125 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.239 125 G C -0.455 174.460 174.900 0.024 0.000 0.982 125 G CA 0.135 45.248 45.100 0.022 0.000 0.650 125 G HN 0.453 nan 8.290 nan 0.000 0.527 126 D N 0.095 120.505 120.400 0.016 0.000 2.210 126 D HA 0.471 5.111 4.640 -0.000 0.000 0.249 126 D C 0.561 176.876 176.300 0.026 0.000 1.062 126 D CA -0.525 53.483 54.000 0.014 0.000 0.891 126 D CB 1.812 42.615 40.800 0.005 0.000 1.186 126 D HN 0.204 nan 8.370 nan 0.000 0.432 127 L N 3.018 124.261 121.223 0.034 0.000 2.462 127 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 127 L C 1.065 177.953 176.870 0.030 0.000 1.166 127 L CA 0.630 55.502 54.840 0.054 0.000 0.880 127 L CB 0.222 42.328 42.059 0.078 0.000 1.142 127 L HN 0.281 nan 8.230 nan 0.000 0.473 128 R N 3.799 124.313 120.500 0.024 0.000 2.507 128 R HA 0.515 4.855 4.340 -0.000 0.000 0.230 128 R C -0.471 175.827 176.300 -0.002 0.000 0.897 128 R CA 0.474 56.581 56.100 0.011 0.000 1.006 128 R CB 0.410 30.715 30.300 0.007 0.000 1.341 128 R HN 0.645 nan 8.270 nan 0.000 0.604 129 A N 0.145 122.956 122.820 -0.016 0.000 2.572 129 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 129 A C -1.710 175.821 177.584 -0.089 0.000 1.072 129 A CA -0.544 51.428 52.037 -0.107 0.000 0.691 129 A CB 1.505 20.421 19.000 -0.139 0.000 1.291 129 A HN 0.327 nan 8.150 nan 0.000 0.404 130 H N 1.778 120.635 119.070 -0.354 0.000 3.275 130 H HA 0.369 4.925 4.556 0.000 0.000 0.326 130 H C -1.446 173.746 175.328 -0.227 0.000 1.096 130 H CA -0.538 55.399 56.048 -0.184 0.000 1.579 130 H CB 0.436 30.171 29.762 -0.046 0.000 1.834 130 H HN 0.773 nan 8.280 nan 0.000 0.510 131 H N 4.630 123.890 119.070 0.317 0.000 2.459 131 H HA 0.125 4.681 4.556 -0.000 0.000 0.332 131 H C -1.023 174.483 175.328 0.296 0.000 1.094 131 H CA -0.515 55.659 56.048 0.210 0.000 1.224 131 H CB 1.619 31.459 29.762 0.130 0.000 1.449 131 H HN 0.392 nan 8.280 nan 0.000 0.484 132 F N 2.047 122.098 119.950 0.170 0.000 2.426 132 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 132 F C 0.768 176.624 175.800 0.095 0.000 1.124 132 F CA 0.387 58.455 58.000 0.112 0.000 1.008 132 F CB 0.546 39.562 39.000 0.028 0.000 1.139 132 F HN 0.868 nan 8.300 nan 0.000 0.452 133 G N 5.291 113.891 108.800 -0.333 0.000 2.498 133 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 133 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 133 G C -0.869 173.931 174.900 -0.167 0.000 1.170 133 G CA -0.193 44.660 45.100 -0.411 0.000 0.944 133 G HN 0.695 nan 8.290 nan 0.000 0.567 134 D N 0.756 121.039 120.400 -0.196 0.000 2.389 134 D HA 0.484 5.124 4.640 -0.000 0.000 0.247 134 D C 0.343 176.567 176.300 -0.128 0.000 1.128 134 D CA 0.377 54.274 54.000 -0.172 0.000 0.884 134 D CB 1.485 42.160 40.800 -0.209 0.000 1.194 134 D HN 0.579 nan 8.370 nan 0.000 0.441 135 V N 1.405 121.247 119.914 -0.121 0.000 2.531 135 V HA 0.202 4.322 4.120 -0.000 0.000 0.301 135 V C 0.294 176.310 176.094 -0.130 0.000 1.034 135 V CA -1.055 61.146 62.300 -0.165 0.000 0.865 135 V CB 1.860 33.572 31.823 -0.184 0.000 0.995 135 V HN 0.539 nan 8.190 nan 0.000 0.424 136 S N 2.808 118.426 115.700 -0.137 0.000 2.509 136 S HA 0.079 4.549 4.470 -0.000 0.000 0.287 136 S C 1.103 175.663 174.600 -0.067 0.000 1.248 136 S CA -0.031 58.118 58.200 -0.085 0.000 1.089 136 S CB 0.327 63.485 63.200 -0.071 0.000 0.900 136 S HN 0.810 nan 8.310 nan 0.000 0.496 137 E N 3.746 123.927 120.200 -0.032 0.000 2.085 137 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 137 E C 1.739 178.347 176.600 0.014 0.000 0.994 137 E CA 1.402 57.801 56.400 -0.001 0.000 0.801 137 E CB -0.144 29.562 29.700 0.010 0.000 0.743 137 E HN 0.753 nan 8.360 nan 0.000 0.453 138 L N 0.379 121.605 121.223 0.004 0.000 2.042 138 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 138 L C 2.360 179.241 176.870 0.019 0.000 1.076 138 L CA 1.060 55.909 54.840 0.015 0.000 0.749 138 L CB -0.266 41.797 42.059 0.006 0.000 0.893 138 L HN 0.185 nan 8.230 nan 0.000 0.432 139 L N -1.312 119.910 121.223 -0.002 0.000 2.179 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 139 L C 2.402 179.280 176.870 0.013 0.000 1.096 139 L CA 0.327 55.169 54.840 0.003 0.000 0.779 139 L CB -0.338 41.713 42.059 -0.013 0.000 0.922 139 L HN 0.214 nan 8.230 nan 0.000 0.443 140 L N 0.242 121.458 121.223 -0.011 0.000 2.046 140 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 140 L C 2.350 179.258 176.870 0.064 0.000 1.077 140 L CA 2.077 56.927 54.840 0.017 0.000 0.747 140 L CB -1.076 40.978 42.059 -0.008 0.000 0.896 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 G N -1.086 107.778 108.800 0.106 0.000 2.418 141 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 141 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 141 G C 1.606 176.592 174.900 0.144 0.000 1.158 141 G CA 0.837 46.058 45.100 0.203 0.000 0.771 141 G HN 0.637 nan 8.290 nan 0.000 0.545 142 A N 1.047 123.919 122.820 0.086 0.000 1.877 142 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 142 A C 2.176 179.789 177.584 0.048 0.000 1.186 142 A CA 1.959 54.034 52.037 0.064 0.000 0.620 142 A CB -0.413 18.616 19.000 0.048 0.000 0.822 142 A HN 0.471 nan 8.150 nan 0.000 0.443 143 E N -0.317 119.911 120.200 0.046 0.000 2.077 143 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 143 E C 1.878 178.472 176.600 -0.010 0.000 0.989 143 E CA 1.224 57.645 56.400 0.036 0.000 0.800 143 E CB -0.318 29.427 29.700 0.076 0.000 0.746 143 E HN 0.698 nan 8.360 nan 0.000 0.452 144 I N 1.296 121.832 120.570 -0.055 0.000 2.226 144 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 144 I C 2.564 178.597 176.117 -0.140 0.000 1.100 144 I CA 0.964 62.147 61.300 -0.195 0.000 1.374 144 I CB -0.300 37.404 38.000 -0.493 0.000 1.057 144 I HN 0.088 nan 8.210 nan 0.000 0.413 145 A N 0.312 123.118 122.820 -0.024 0.000 1.902 145 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 145 A C 2.380 179.973 177.584 0.014 0.000 1.181 145 A CA 2.467 54.526 52.037 0.037 0.000 0.623 145 A CB -1.118 17.937 19.000 0.092 0.000 0.818 145 A HN 0.390 nan 8.150 nan 0.000 0.443 146 T N 0.619 115.179 114.554 0.010 0.000 2.684 146 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 146 T C 1.801 176.500 174.700 -0.003 0.000 1.036 146 T CA 1.536 63.641 62.100 0.009 0.000 1.148 146 T CB -0.392 68.484 68.868 0.014 0.000 0.863 146 T HN 0.383 nan 8.240 nan 0.000 0.436 147 L N 0.323 121.535 121.223 -0.019 0.000 2.056 147 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 147 L C 2.487 179.340 176.870 -0.029 0.000 1.078 147 L CA 1.067 55.890 54.840 -0.028 0.000 0.749 147 L CB -0.619 41.413 42.059 -0.045 0.000 0.901 147 L HN 0.257 nan 8.230 nan 0.000 0.433 148 L N -0.275 120.924 121.223 -0.039 0.000 2.201 148 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 148 L C 2.532 179.403 176.870 0.002 0.000 1.105 148 L CA 1.078 55.905 54.840 -0.021 0.000 0.775 148 L CB -0.907 41.144 42.059 -0.014 0.000 0.913 148 L HN 0.317 nan 8.230 nan 0.000 0.440 149 G N -0.611 108.193 108.800 0.006 0.000 2.534 149 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 149 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 149 G C 0.573 175.478 174.900 0.008 0.000 1.128 149 G CA -0.070 45.037 45.100 0.012 0.000 0.784 149 G HN 0.355 nan 8.290 nan 0.000 0.542 150 E N 0.210 120.412 120.200 0.003 0.000 2.373 150 E HA 0.476 4.826 4.350 -0.000 0.000 0.263 150 E C 0.234 176.836 176.600 0.003 0.000 1.073 150 E CA -0.581 55.821 56.400 0.002 0.000 0.894 150 E CB 1.188 30.887 29.700 -0.000 0.000 1.008 150 E HN 0.178 nan 8.360 nan 0.000 0.420 151 A N 1.853 124.675 122.820 0.003 0.000 2.462 151 A HA 0.404 4.724 4.320 -0.000 0.000 0.243 151 A C 0.213 177.799 177.584 0.002 0.000 1.076 151 A CA -0.037 52.002 52.037 0.003 0.000 0.773 151 A CB 0.304 19.306 19.000 0.004 0.000 1.010 151 A HN 0.677 nan 8.150 nan 0.000 0.493 152 A N 3.329 126.151 122.820 0.003 0.000 2.466 152 A HA 0.521 4.841 4.320 -0.000 0.000 0.238 152 A C -1.393 176.192 177.584 0.002 0.000 1.074 152 A CA -0.544 51.494 52.037 0.002 0.000 0.774 152 A CB -0.639 18.362 19.000 0.003 0.000 1.015 152 A HN 0.792 nan 8.150 nan 0.000 0.498 153 P HA 0.743 nan 4.420 nan 0.000 0.284 153 P C -0.133 177.168 177.300 0.002 0.000 1.292 153 P CA 0.665 63.766 63.100 0.002 0.000 0.800 153 P CB 1.292 32.993 31.700 0.002 0.000 1.188 154 S N 0.000 115.701 115.700 0.002 0.000 2.498 154 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 154 S CA 0.000 58.201 58.200 0.002 0.000 1.107 154 S CB 0.000 63.201 63.200 0.002 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517