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 1pv2_1_B DATA FIRST_RESID 6 DATA SEQUENCE SKNPQVDIAE DNAFFPSEYS LSQYXXXXXX XXXXXXXKPY RGKHKILVIA DATA SEQUENCE ADERYLPTDN GKLFSTGNHP IETLLPLYHL HAAGFEFEVA TISGLMTKFE DATA SEQUENCE YWAMXXXXXK VMPFFEQHKS LFRNPKKLAD VVASLNXXSE YAAIFVPGGH DATA SEQUENCE GALIGLPESQ DVAAALQWAI KNDRFVISLC HGPAAFLALR HGDNPLNGYS DATA SEQUENCE ICAFPDAADK QTPEIGYMPG HLTWYFGEEL KKMGMNIIND DITGRVHKDR DATA SEQUENCE KLLTGDSPFA ANALGKLAAQ EMLAAYA 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.657 174.600 0.095 0.000 1.055 6 S CA 0.000 58.238 58.200 0.064 0.000 1.107 6 S CB 0.000 63.233 63.200 0.054 0.000 0.593 7 K N 2.151 122.571 120.400 0.033 0.000 2.684 7 K HA 0.358 4.699 4.320 0.035 0.000 0.215 7 K C -0.254 176.366 176.600 0.032 0.000 1.073 7 K CA -0.162 56.156 56.287 0.052 0.000 1.197 7 K CB 0.109 32.585 32.500 -0.039 0.000 0.955 7 K HN 0.364 nan 8.250 nan 0.000 0.473 8 N N 0.990 119.709 118.700 0.032 0.000 2.399 8 N HA 0.275 5.036 4.740 0.035 0.000 0.295 8 N C -2.857 172.664 175.510 0.018 0.000 1.048 8 N CA -2.451 50.602 53.050 0.005 0.000 0.886 8 N CB 1.196 39.688 38.487 0.008 0.000 1.185 8 N HN -0.190 nan 8.380 nan 0.000 0.487 9 P HA 0.026 nan 4.420 nan 0.000 0.262 9 P C -0.639 176.769 177.300 0.181 0.000 1.199 9 P CA 0.210 63.311 63.100 0.003 0.000 0.763 9 P CB 0.351 31.912 31.700 -0.232 0.000 0.790 10 Q N 0.942 120.863 119.800 0.201 0.000 2.417 10 Q HA 0.311 4.672 4.340 0.035 0.000 0.241 10 Q C -0.135 176.018 176.000 0.255 0.000 1.008 10 Q CA -0.458 55.486 55.803 0.235 0.000 0.901 10 Q CB 0.827 29.706 28.738 0.236 0.000 1.259 10 Q HN 0.217 nan 8.270 nan 0.000 0.489 11 V N 1.594 121.570 119.914 0.103 0.000 2.481 11 V HA 0.099 4.239 4.120 0.035 0.000 0.286 11 V C -0.820 175.071 176.094 -0.338 0.000 1.042 11 V CA -0.391 61.781 62.300 -0.213 0.000 0.928 11 V CB 1.755 33.451 31.823 -0.212 0.000 0.986 11 V HN 0.705 nan 8.190 nan 0.000 0.462 12 D N 4.933 124.945 120.400 -0.647 0.000 2.456 12 D HA 0.244 4.904 4.640 0.035 0.000 0.219 12 D C 0.987 177.093 176.300 -0.324 0.000 1.126 12 D CA -0.288 53.309 54.000 -0.671 0.000 0.890 12 D CB 0.911 41.186 40.800 -0.875 0.000 1.025 12 D HN 0.448 nan 8.370 nan 0.000 0.511 13 I N 2.463 122.939 120.570 -0.157 0.000 2.657 13 I HA -0.158 4.033 4.170 0.035 0.000 0.261 13 I C 2.297 178.354 176.117 -0.100 0.000 1.212 13 I CA 0.858 62.091 61.300 -0.111 0.000 1.453 13 I CB -0.364 37.614 38.000 -0.038 0.000 1.092 13 I HN 0.357 nan 8.210 nan 0.000 0.452 14 A N -0.314 122.464 122.820 -0.070 0.000 2.066 14 A HA -0.014 4.327 4.320 0.035 0.000 0.218 14 A C 1.193 178.696 177.584 -0.135 0.000 1.157 14 A CA 0.962 52.976 52.037 -0.039 0.000 0.670 14 A CB -0.238 18.804 19.000 0.070 0.000 0.804 14 A HN 0.398 nan 8.150 nan 0.000 0.453 15 E N -0.371 119.673 120.200 -0.260 0.000 2.343 15 E HA 0.447 4.817 4.350 0.035 0.000 0.270 15 E C -1.726 174.647 176.600 -0.379 0.000 0.895 15 E CA -0.915 55.214 56.400 -0.451 0.000 0.767 15 E CB 1.261 30.323 29.700 -1.064 0.000 1.248 15 E HN 0.105 nan 8.360 nan 0.000 0.440 16 D N 2.083 122.290 120.400 -0.323 0.000 2.371 16 D HA 0.164 4.825 4.640 0.035 0.000 0.256 16 D C -0.202 175.956 176.300 -0.237 0.000 1.193 16 D CA 0.640 54.500 54.000 -0.234 0.000 0.881 16 D CB 0.237 40.941 40.800 -0.161 0.000 1.143 16 D HN 0.522 nan 8.370 nan 0.000 0.473 17 N N 1.836 120.393 118.700 -0.238 0.000 2.735 17 N HA -0.223 4.538 4.740 0.035 0.000 0.248 17 N C -1.653 173.728 175.510 -0.216 0.000 1.083 17 N CA 0.973 53.917 53.050 -0.176 0.000 0.703 17 N CB -0.992 37.488 38.487 -0.011 0.000 1.005 17 N HN 0.431 nan 8.380 nan 0.000 0.550 18 A N 0.182 122.721 122.820 -0.469 0.000 2.330 18 A HA 0.775 5.116 4.320 0.035 0.000 0.327 18 A C -0.674 176.555 177.584 -0.591 0.000 1.155 18 A CA -0.411 51.444 52.037 -0.304 0.000 0.803 18 A CB 0.757 19.599 19.000 -0.264 0.000 1.208 18 A HN 0.150 nan 8.150 nan 0.000 0.477 19 F N 1.091 120.994 119.950 -0.078 0.000 2.540 19 F HA 0.637 5.185 4.527 0.036 0.000 0.317 19 F C -0.270 175.459 175.800 -0.118 0.000 1.104 19 F CA -0.555 57.363 58.000 -0.135 0.000 0.913 19 F CB 1.631 40.600 39.000 -0.051 0.000 1.170 19 F HN 0.502 nan 8.300 nan 0.000 0.450 20 F N 2.155 122.164 119.950 0.099 0.000 2.390 20 F HA 0.428 4.971 4.527 0.027 0.000 0.307 20 F C -1.925 173.724 175.800 -0.252 0.000 1.227 20 F CA -2.539 55.353 58.000 -0.180 0.000 1.179 20 F CB -0.299 38.559 39.000 -0.238 0.000 1.280 20 F HN 0.182 nan 8.300 nan 0.000 0.548 21 P HA 0.095 nan 4.420 nan 0.000 0.269 21 P C -0.745 176.465 177.300 -0.150 0.000 1.215 21 P CA -0.412 62.432 63.100 -0.428 0.000 0.780 21 P CB 0.424 31.609 31.700 -0.857 0.000 0.898 22 S N 0.572 116.254 115.700 -0.029 0.000 2.576 22 S HA -0.038 4.452 4.470 0.035 0.000 0.272 22 S C 1.366 176.013 174.600 0.079 0.000 1.352 22 S CA -0.125 58.108 58.200 0.055 0.000 1.021 22 S CB 0.254 63.513 63.200 0.099 0.000 0.887 22 S HN 0.625 nan 8.310 nan 0.000 0.542 23 E N 0.961 121.220 120.200 0.098 0.000 2.085 23 E HA -0.254 4.116 4.350 0.035 0.000 0.194 23 E C 1.735 178.412 176.600 0.128 0.000 0.994 23 E CA 1.463 57.922 56.400 0.097 0.000 0.801 23 E CB -0.350 29.408 29.700 0.096 0.000 0.743 23 E HN 0.884 nan 8.360 nan 0.000 0.453 24 Y N 1.298 121.629 120.300 0.052 0.000 2.145 24 Y HA -0.228 4.343 4.550 0.034 0.000 0.286 24 Y C 2.515 178.466 175.900 0.085 0.000 1.145 24 Y CA 2.253 60.386 58.100 0.055 0.000 1.148 24 Y CB -0.416 38.069 38.460 0.042 0.000 0.981 24 Y HN 0.183 nan 8.280 nan 0.000 0.507 25 S N 0.182 115.919 115.700 0.061 0.000 2.507 25 S HA -0.125 4.366 4.470 0.035 0.000 0.235 25 S C 1.907 176.593 174.600 0.143 0.000 0.988 25 S CA 0.938 59.183 58.200 0.075 0.000 0.944 25 S CB -0.795 62.621 63.200 0.360 0.000 0.762 25 S HN 0.566 nan 8.310 nan 0.000 0.526 26 L N 1.979 123.258 121.223 0.093 0.000 2.131 26 L HA -0.013 4.348 4.340 0.035 0.000 0.210 26 L C 1.347 178.283 176.870 0.109 0.000 1.092 26 L CA 1.455 56.372 54.840 0.130 0.000 0.759 26 L CB -0.532 41.573 42.059 0.077 0.000 0.903 26 L HN 0.557 nan 8.230 nan 0.000 0.435 27 S N -2.082 113.620 115.700 0.003 0.000 2.460 27 S HA 0.250 4.741 4.470 0.035 0.000 0.211 27 S C 0.379 174.920 174.600 -0.099 0.000 1.312 27 S CA -0.607 57.583 58.200 -0.017 0.000 1.256 27 S CB 1.397 64.580 63.200 -0.029 0.000 1.086 27 S HN 0.182 nan 8.310 nan 0.000 0.507 28 Q N 0.668 120.439 119.800 -0.048 0.000 2.620 28 Q HA 0.325 4.686 4.340 0.035 0.000 0.232 28 Q C -0.664 175.251 176.000 -0.141 0.000 0.836 28 Q CA 0.383 56.036 55.803 -0.250 0.000 0.938 28 Q CB -0.090 28.309 28.738 -0.564 0.000 1.242 28 Q HN 0.522 nan 8.270 nan 0.000 0.624 44 P HA 0.249 nan 4.420 nan 0.000 0.328 44 P C -1.344 175.945 177.300 -0.017 0.000 1.305 44 P CA -0.438 62.652 63.100 -0.016 0.000 0.745 44 P CB 0.477 32.144 31.700 -0.056 0.000 1.462 45 Y N -0.296 119.856 120.300 -0.247 0.000 2.328 45 Y HA 0.507 5.078 4.550 0.034 0.000 0.333 45 Y C 0.585 176.270 175.900 -0.358 0.000 0.958 45 Y CA -0.747 57.138 58.100 -0.358 0.000 1.167 45 Y CB 1.391 39.421 38.460 -0.717 0.000 1.151 45 Y HN 0.154 nan 8.280 nan 0.000 0.470 46 R N 4.248 124.270 120.500 -0.796 0.000 2.791 46 R HA 0.333 4.694 4.340 0.035 0.000 0.357 46 R C 0.545 176.360 176.300 -0.808 0.000 1.173 46 R CA -0.007 55.695 56.100 -0.664 0.000 1.060 46 R CB 0.153 30.249 30.300 -0.340 0.000 1.406 46 R HN 0.931 nan 8.270 nan 0.000 0.580 47 G N -0.178 107.673 108.800 -1.581 0.000 2.630 47 G HA2 0.104 4.085 3.960 0.035 0.000 0.223 47 G HA3 0.104 4.085 3.960 0.035 0.000 0.223 47 G C 0.181 174.847 174.900 -0.390 0.000 1.434 47 G CA -0.336 44.230 45.100 -0.891 0.000 1.057 47 G HN 0.230 nan 8.290 nan 0.000 0.570 48 K N -0.978 119.419 120.400 -0.004 0.000 2.440 48 K HA 0.149 4.490 4.320 0.035 0.000 0.207 48 K C 0.060 176.826 176.600 0.277 0.000 1.112 48 K CA -0.148 56.202 56.287 0.105 0.000 1.036 48 K CB 0.583 33.142 32.500 0.097 0.000 0.935 48 K HN 0.469 nan 8.250 nan 0.000 0.564 49 H N 1.902 121.119 119.070 0.245 0.000 2.848 49 H HA 0.113 4.690 4.556 0.035 0.000 0.317 49 H C -0.190 175.315 175.328 0.296 0.000 1.046 49 H CA 0.453 56.654 56.048 0.254 0.000 1.470 49 H CB 0.764 30.686 29.762 0.267 0.000 1.483 49 H HN -0.094 nan 8.280 nan 0.000 0.548 50 K N 2.872 123.442 120.400 0.283 0.000 2.185 50 K HA 0.339 4.680 4.320 0.035 0.000 0.240 50 K C -0.426 176.426 176.600 0.419 0.000 0.983 50 K CA -0.964 55.514 56.287 0.318 0.000 0.873 50 K CB 1.617 34.235 32.500 0.197 0.000 1.118 50 K HN 0.361 nan 8.250 nan 0.000 0.441 51 I N 2.584 123.384 120.570 0.384 0.000 2.312 51 I HA 0.072 4.263 4.170 0.035 0.000 0.291 51 I C -0.526 175.785 176.117 0.323 0.000 1.031 51 I CA -0.471 61.020 61.300 0.317 0.000 1.293 51 I CB 0.775 38.916 38.000 0.236 0.000 1.403 51 I HN 0.274 nan 8.210 nan 0.000 0.484 52 L N 8.982 130.302 121.223 0.163 0.000 2.369 52 L HA 0.326 4.687 4.340 0.035 0.000 0.279 52 L C -0.393 176.504 176.870 0.045 0.000 1.108 52 L CA 0.233 55.013 54.840 -0.101 0.000 0.852 52 L CB 0.665 42.325 42.059 -0.665 0.000 1.169 52 L HN 0.300 nan 8.230 nan 0.000 0.452 53 V N 7.427 127.392 119.914 0.086 0.000 2.370 53 V HA 0.352 4.493 4.120 0.035 0.000 0.279 53 V C 0.355 176.447 176.094 -0.004 0.000 1.029 53 V CA -0.453 61.902 62.300 0.091 0.000 0.870 53 V CB 1.274 33.173 31.823 0.127 0.000 0.984 53 V HN 0.559 nan 8.190 nan 0.000 0.451 54 I N 5.166 125.702 120.570 -0.056 0.000 2.291 54 I HA 0.556 4.747 4.170 0.035 0.000 0.290 54 I C 0.659 176.700 176.117 -0.126 0.000 1.050 54 I CA 0.075 61.327 61.300 -0.081 0.000 1.245 54 I CB 1.047 39.005 38.000 -0.070 0.000 1.405 54 I HN 0.696 nan 8.210 nan 0.000 0.478 55 A N 5.305 128.068 122.820 -0.096 0.000 2.261 55 A HA 0.902 5.242 4.320 0.035 0.000 0.323 55 A C -0.112 177.379 177.584 -0.156 0.000 1.107 55 A CA -0.590 51.361 52.037 -0.144 0.000 0.883 55 A CB 1.099 20.050 19.000 -0.082 0.000 1.251 55 A HN 0.709 nan 8.150 nan 0.000 0.502 56 A N 0.099 122.788 122.820 -0.218 0.000 2.309 56 A HA 0.534 4.874 4.320 0.035 0.000 0.298 56 A C 0.150 177.637 177.584 -0.161 0.000 1.165 56 A CA -0.011 51.915 52.037 -0.185 0.000 0.821 56 A CB 0.256 19.123 19.000 -0.222 0.000 1.102 56 A HN 0.782 nan 8.150 nan 0.000 0.500 57 D N 0.753 121.091 120.400 -0.102 0.000 2.369 57 D HA 0.110 4.771 4.640 0.035 0.000 0.211 57 D C 0.114 176.380 176.300 -0.056 0.000 1.077 57 D CA 0.155 54.114 54.000 -0.068 0.000 0.842 57 D CB 0.410 41.188 40.800 -0.036 0.000 0.947 57 D HN 0.457 nan 8.370 nan 0.000 0.509 58 E N 0.524 120.680 120.200 -0.073 0.000 2.222 58 E HA 0.351 4.722 4.350 0.035 0.000 0.267 58 E C 0.533 177.058 176.600 -0.125 0.000 0.884 58 E CA -0.743 55.627 56.400 -0.050 0.000 0.764 58 E CB 2.302 31.996 29.700 -0.010 0.000 1.169 58 E HN -0.097 nan 8.360 nan 0.000 0.413 59 R N 2.989 123.391 120.500 -0.164 0.000 2.112 59 R HA 0.132 4.493 4.340 0.035 0.000 0.216 59 R C -0.200 175.784 176.300 -0.525 0.000 1.080 59 R CA 0.550 56.400 56.100 -0.418 0.000 0.996 59 R CB 0.162 30.095 30.300 -0.613 0.000 0.902 59 R HN 0.503 nan 8.270 nan 0.000 0.449 60 Y N 1.138 121.402 120.300 -0.061 0.000 2.341 60 Y HA 0.302 4.847 4.550 -0.007 0.000 0.340 60 Y C -0.520 175.370 175.900 -0.017 0.000 0.997 60 Y CA -1.137 56.932 58.100 -0.050 0.000 1.149 60 Y CB 1.440 39.879 38.460 -0.036 0.000 1.171 60 Y HN -0.002 nan 8.280 nan 0.000 0.494 61 L N 7.596 128.887 121.223 0.114 0.000 2.272 61 L HA 0.638 4.998 4.340 0.035 0.000 0.289 61 L C -2.712 174.257 176.870 0.166 0.000 1.032 61 L CA -2.610 52.306 54.840 0.126 0.000 0.810 61 L CB 1.097 43.225 42.059 0.114 0.000 1.205 61 L HN 0.283 nan 8.230 nan 0.000 0.422 62 P HA 0.218 nan 4.420 nan 0.000 0.282 62 P C -0.667 176.694 177.300 0.100 0.000 1.262 62 P CA -0.231 62.939 63.100 0.117 0.000 0.773 62 P CB 0.721 32.480 31.700 0.098 0.000 0.879 63 T N -0.593 114.015 114.554 0.090 0.000 2.852 63 T HA 0.171 4.542 4.350 0.035 0.000 0.281 63 T C 1.219 175.953 174.700 0.057 0.000 0.993 63 T CA -0.382 61.753 62.100 0.058 0.000 0.933 63 T CB 0.220 69.112 68.868 0.040 0.000 1.187 63 T HN 0.377 nan 8.240 nan 0.000 0.559 64 D N -0.032 120.400 120.400 0.054 0.000 2.269 64 D HA -0.146 4.515 4.640 0.035 0.000 0.208 64 D C 0.926 177.242 176.300 0.026 0.000 0.963 64 D CA 0.622 54.648 54.000 0.043 0.000 0.864 64 D CB -0.585 40.238 40.800 0.038 0.000 0.936 64 D HN 0.771 nan 8.370 nan 0.000 0.505 65 N N -0.424 118.290 118.700 0.024 0.000 2.453 65 N HA 0.200 4.960 4.740 0.035 0.000 0.270 65 N C 1.180 176.708 175.510 0.030 0.000 1.195 65 N CA 0.261 53.319 53.050 0.014 0.000 0.902 65 N CB 0.652 39.135 38.487 -0.006 0.000 1.186 65 N HN 0.269 nan 8.380 nan 0.000 0.510 66 G N 1.107 109.932 108.800 0.041 0.000 2.328 66 G HA2 -0.362 3.619 3.960 0.035 0.000 0.256 66 G HA3 -0.362 3.619 3.960 0.035 0.000 0.256 66 G C 0.142 175.084 174.900 0.069 0.000 1.014 66 G CA 0.420 45.549 45.100 0.048 0.000 0.620 66 G HN 0.472 nan 8.290 nan 0.000 0.530 67 K N 0.029 120.484 120.400 0.090 0.000 2.219 67 K HA 0.575 4.916 4.320 0.035 0.000 0.258 67 K C 0.286 176.985 176.600 0.165 0.000 1.008 67 K CA -0.232 56.150 56.287 0.159 0.000 0.928 67 K CB 0.677 33.285 32.500 0.179 0.000 0.983 67 K HN 0.215 nan 8.250 nan 0.000 0.484 68 L N 3.002 124.350 121.223 0.209 0.000 2.296 68 L HA 0.346 4.707 4.340 0.035 0.000 0.286 68 L C -0.379 176.691 176.870 0.334 0.000 1.023 68 L CA -0.687 54.284 54.840 0.218 0.000 0.812 68 L CB 0.754 42.895 42.059 0.138 0.000 1.223 68 L HN 0.551 nan 8.230 nan 0.000 0.421 69 F N 2.675 122.683 119.950 0.098 0.000 2.472 69 F HA 0.115 4.671 4.527 0.049 0.000 0.364 69 F C 0.850 176.691 175.800 0.069 0.000 1.090 69 F CA -0.318 57.700 58.000 0.030 0.000 1.188 69 F CB 1.129 40.073 39.000 -0.094 0.000 1.105 69 F HN 0.408 nan 8.300 nan 0.000 0.536 70 S N 5.451 121.129 115.700 -0.037 0.000 3.036 70 S HA 0.134 4.624 4.470 0.035 0.000 0.301 70 S C 0.283 174.586 174.600 -0.494 0.000 1.205 70 S CA -0.102 57.942 58.200 -0.261 0.000 0.999 70 S CB -0.002 63.175 63.200 -0.037 0.000 1.337 70 S HN 0.944 nan 8.310 nan 0.000 0.515 71 T N 3.380 117.472 114.554 -0.769 0.000 1.938 71 T HA 0.855 5.225 4.350 0.035 0.000 0.190 71 T C 0.791 175.227 174.700 -0.441 0.000 0.738 71 T CA 0.765 62.455 62.100 -0.683 0.000 1.390 71 T CB 0.346 68.679 68.868 -0.891 0.000 3.294 71 T HN 1.217 nan 8.240 nan 0.000 0.416 72 G N 0.545 109.113 108.800 -0.386 0.000 2.318 72 G HA2 0.013 3.994 3.960 0.035 0.000 0.367 72 G HA3 0.013 3.994 3.960 0.035 0.000 0.367 72 G C -1.056 173.631 174.900 -0.355 0.000 1.260 72 G CA -0.447 44.430 45.100 -0.371 0.000 1.055 72 G HN 0.913 nan 8.290 nan 0.000 0.484 73 N N 0.251 118.693 118.700 -0.429 0.000 2.525 73 N HA 0.376 5.136 4.740 0.035 0.000 0.271 73 N C -0.246 175.112 175.510 -0.253 0.000 1.194 73 N CA -0.490 52.336 53.050 -0.374 0.000 0.964 73 N CB 0.467 38.604 38.487 -0.583 0.000 1.126 73 N HN 0.582 nan 8.380 nan 0.000 0.452 74 H N 3.358 122.287 119.070 -0.235 0.000 2.723 74 H HA 0.163 4.739 4.556 0.034 0.000 0.294 74 H C -1.961 173.292 175.328 -0.126 0.000 1.079 74 H CA -2.087 53.826 56.048 -0.225 0.000 1.411 74 H CB 1.323 30.981 29.762 -0.172 0.000 1.439 74 H HN 0.509 nan 8.280 nan 0.000 0.474 75 P HA -0.171 nan 4.420 nan 0.000 0.215 75 P C 1.762 179.008 177.300 -0.090 0.000 1.153 75 P CA 0.776 63.685 63.100 -0.318 0.000 0.853 75 P CB 0.479 31.745 31.700 -0.722 0.000 0.788 76 I N -0.059 120.537 120.570 0.042 0.000 2.226 76 I HA -0.181 4.010 4.170 0.035 0.000 0.245 76 I C 2.056 178.266 176.117 0.155 0.000 1.100 76 I CA 1.597 62.966 61.300 0.116 0.000 1.374 76 I CB -1.528 36.575 38.000 0.171 0.000 1.057 76 I HN 0.130 nan 8.210 nan 0.000 0.413 77 E N 0.222 120.558 120.200 0.227 0.000 2.153 77 E HA -0.211 4.159 4.350 0.035 0.000 0.194 77 E C 2.071 178.809 176.600 0.231 0.000 0.988 77 E CA 1.909 58.374 56.400 0.108 0.000 0.811 77 E CB -0.084 29.602 29.700 -0.023 0.000 0.746 77 E HN 0.543 nan 8.360 nan 0.000 0.466 78 T N -1.403 113.292 114.554 0.235 0.000 3.037 78 T HA 0.106 4.477 4.350 0.035 0.000 0.251 78 T C 1.772 176.706 174.700 0.391 0.000 1.079 78 T CA 0.011 62.312 62.100 0.335 0.000 1.067 78 T CB 0.124 69.115 68.868 0.204 0.000 0.948 78 T HN 0.013 nan 8.240 nan 0.000 0.496 79 L N -0.356 121.032 121.223 0.274 0.000 2.221 79 L HA 0.278 4.638 4.340 0.035 0.000 0.202 79 L C 2.411 179.442 176.870 0.269 0.000 1.074 79 L CA 0.156 55.205 54.840 0.348 0.000 0.795 79 L CB -0.489 41.751 42.059 0.301 0.000 0.960 79 L HN 0.194 nan 8.230 nan 0.000 0.458 80 L N 0.686 122.007 121.223 0.164 0.000 1.990 80 L HA -0.146 4.215 4.340 0.035 0.000 0.213 80 L C -0.305 176.671 176.870 0.177 0.000 1.072 80 L CA 2.494 57.407 54.840 0.121 0.000 0.755 80 L CB -1.637 40.468 42.059 0.077 0.000 0.889 80 L HN 0.103 nan 8.230 nan 0.000 0.432 81 P HA -0.172 nan 4.420 nan 0.000 0.214 81 P C 2.143 179.432 177.300 -0.019 0.000 1.163 81 P CA 1.329 64.398 63.100 -0.051 0.000 0.883 81 P CB -0.026 31.501 31.700 -0.290 0.000 0.788 82 L N -2.613 118.611 121.223 0.003 0.000 2.189 82 L HA -0.238 4.123 4.340 0.035 0.000 0.214 82 L C 2.536 179.535 176.870 0.214 0.000 1.097 82 L CA 1.577 56.474 54.840 0.095 0.000 0.764 82 L CB -0.767 41.342 42.059 0.082 0.000 0.900 82 L HN 0.017 nan 8.230 nan 0.000 0.436 83 Y N -0.198 120.031 120.300 -0.118 0.000 2.153 83 Y HA -0.246 4.324 4.550 0.033 0.000 0.289 83 Y C 2.839 178.639 175.900 -0.166 0.000 1.127 83 Y CA 1.640 59.424 58.100 -0.527 0.000 1.131 83 Y CB -0.226 37.864 38.460 -0.617 0.000 0.995 83 Y HN 0.143 nan 8.280 nan 0.000 0.505 84 H N -0.194 118.935 119.070 0.099 0.000 2.387 84 H HA -0.160 4.416 4.556 0.034 0.000 0.299 84 H C 2.264 177.613 175.328 0.036 0.000 1.099 84 H CA 1.953 58.043 56.048 0.070 0.000 1.315 84 H CB -0.113 29.679 29.762 0.051 0.000 1.380 84 H HN 0.378 nan 8.280 nan 0.000 0.513 85 L N -0.381 120.939 121.223 0.162 0.000 2.044 85 L HA -0.176 4.185 4.340 0.035 0.000 0.205 85 L C 2.733 179.744 176.870 0.235 0.000 1.075 85 L CA 0.949 55.893 54.840 0.173 0.000 0.747 85 L CB -0.674 41.434 42.059 0.082 0.000 0.903 85 L HN 0.381 nan 8.230 nan 0.000 0.435 86 H N 0.726 119.874 119.070 0.129 0.000 2.353 86 H HA -0.211 4.366 4.556 0.035 0.000 0.298 86 H C 2.076 177.408 175.328 0.007 0.000 1.103 86 H CA 1.896 58.020 56.048 0.127 0.000 1.293 86 H CB 0.322 30.205 29.762 0.201 0.000 1.372 86 H HN 0.332 nan 8.280 nan 0.000 0.501 87 A N 0.863 123.692 122.820 0.015 0.000 1.933 87 A HA 0.013 4.354 4.320 0.035 0.000 0.218 87 A C 2.404 179.975 177.584 -0.021 0.000 1.175 87 A CA 1.378 53.382 52.037 -0.055 0.000 0.628 87 A CB -0.711 18.195 19.000 -0.156 0.000 0.814 87 A HN 0.509 nan 8.150 nan 0.000 0.444 88 A N -1.489 121.356 122.820 0.042 0.000 2.291 88 A HA 0.432 4.773 4.320 0.035 0.000 0.220 88 A C 1.580 179.157 177.584 -0.012 0.000 1.262 88 A CA 1.007 53.084 52.037 0.068 0.000 0.867 88 A CB -1.216 17.889 19.000 0.175 0.000 0.888 88 A HN 1.876 nan 8.150 nan 0.000 0.487 89 G N -1.854 106.898 108.800 -0.079 0.000 2.136 89 G HA2 -0.262 3.719 3.960 0.035 0.000 0.242 89 G HA3 -0.262 3.719 3.960 0.035 0.000 0.242 89 G C -0.092 174.693 174.900 -0.192 0.000 0.989 89 G CA 0.115 45.109 45.100 -0.177 0.000 0.682 89 G HN 0.428 nan 8.290 nan 0.000 0.522 90 F N 2.206 122.171 119.950 0.025 0.000 2.325 90 F HA 0.400 4.948 4.527 0.035 0.000 0.369 90 F C 0.835 176.674 175.800 0.064 0.000 1.095 90 F CA -0.954 57.072 58.000 0.043 0.000 1.082 90 F CB 0.799 39.778 39.000 -0.035 0.000 1.289 90 F HN 0.046 nan 8.300 nan 0.000 0.462 91 E N 3.465 123.787 120.200 0.204 0.000 2.351 91 E HA 0.344 4.715 4.350 0.035 0.000 0.255 91 E C -0.726 176.044 176.600 0.284 0.000 1.188 91 E CA -0.399 56.095 56.400 0.157 0.000 0.940 91 E CB 1.459 31.164 29.700 0.009 0.000 1.094 91 E HN 0.435 nan 8.360 nan 0.000 0.474 92 F N -2.045 117.979 119.950 0.122 0.000 2.629 92 F HA 0.658 5.204 4.527 0.031 0.000 0.316 92 F C -0.623 175.206 175.800 0.047 0.000 1.081 92 F CA -0.999 57.065 58.000 0.107 0.000 0.954 92 F CB 1.467 40.529 39.000 0.103 0.000 1.337 92 F HN 0.225 nan 8.300 nan 0.000 0.474 93 E N 0.865 121.247 120.200 0.304 0.000 2.369 93 E HA 0.693 5.064 4.350 0.035 0.000 0.270 93 E C -1.658 175.061 176.600 0.199 0.000 0.909 93 E CA -1.292 55.199 56.400 0.152 0.000 0.775 93 E CB 3.209 33.004 29.700 0.160 0.000 1.270 93 E HN 0.520 nan 8.360 nan 0.000 0.445 94 V N 0.730 120.684 119.914 0.067 0.000 2.715 94 V HA 0.838 4.979 4.120 0.035 0.000 0.310 94 V C -0.755 175.343 176.094 0.006 0.000 1.054 94 V CA -0.613 61.700 62.300 0.023 0.000 0.928 94 V CB 1.665 33.441 31.823 -0.077 0.000 1.007 94 V HN 0.787 nan 8.190 nan 0.000 0.437 95 A N 2.146 124.963 122.820 -0.006 0.000 2.488 95 A HA 0.880 5.221 4.320 0.035 0.000 0.298 95 A C -0.341 177.227 177.584 -0.026 0.000 1.044 95 A CA -0.318 51.706 52.037 -0.021 0.000 0.693 95 A CB 1.998 20.969 19.000 -0.049 0.000 1.272 95 A HN 0.952 nan 8.150 nan 0.000 0.402 96 T N -0.613 113.928 114.554 -0.022 0.000 2.942 96 T HA 0.601 4.972 4.350 0.035 0.000 0.289 96 T C 1.124 175.808 174.700 -0.027 0.000 1.044 96 T CA -0.571 61.510 62.100 -0.031 0.000 1.023 96 T CB 0.804 69.656 68.868 -0.027 0.000 1.123 96 T HN 0.373 nan 8.240 nan 0.000 0.512 97 I N 1.081 121.634 120.570 -0.028 0.000 2.208 97 I HA -0.206 3.985 4.170 0.035 0.000 0.245 97 I C 2.706 178.815 176.117 -0.014 0.000 1.097 97 I CA 1.951 63.239 61.300 -0.020 0.000 1.363 97 I CB -0.301 37.690 38.000 -0.016 0.000 1.051 97 I HN 0.868 nan 8.210 nan 0.000 0.413 98 S N -0.733 114.960 115.700 -0.012 0.000 2.483 98 S HA 0.273 4.763 4.470 0.035 0.000 0.221 98 S C 1.706 176.304 174.600 -0.003 0.000 1.030 98 S CA 0.425 58.622 58.200 -0.006 0.000 0.925 98 S CB 0.849 64.047 63.200 -0.003 0.000 0.795 98 S HN 0.563 nan 8.310 nan 0.000 0.511 99 G N 1.063 109.861 108.800 -0.004 0.000 2.194 99 G HA2 -0.190 3.791 3.960 0.035 0.000 0.236 99 G HA3 -0.190 3.791 3.960 0.035 0.000 0.236 99 G C 0.008 174.913 174.900 0.009 0.000 0.987 99 G CA 0.066 45.166 45.100 0.001 0.000 0.635 99 G HN 0.493 nan 8.290 nan 0.000 0.520 100 L N 1.896 123.123 121.223 0.008 0.000 2.467 100 L HA 0.402 4.763 4.340 0.035 0.000 0.270 100 L C 1.867 178.751 176.870 0.022 0.000 1.205 100 L CA -0.137 54.712 54.840 0.015 0.000 0.828 100 L CB 0.564 42.630 42.059 0.012 0.000 1.101 100 L HN 0.573 nan 8.230 nan 0.000 0.479 101 M N 0.425 120.049 119.600 0.039 0.000 2.246 101 M HA 0.071 4.572 4.480 0.035 0.000 0.327 101 M C 0.190 176.515 176.300 0.042 0.000 1.090 101 M CA 0.239 55.577 55.300 0.065 0.000 1.087 101 M CB -0.126 32.528 32.600 0.089 0.000 1.587 101 M HN 0.442 nan 8.290 nan 0.000 0.444 102 T N 3.150 117.740 114.554 0.060 0.000 2.906 102 T HA 0.134 4.505 4.350 0.035 0.000 0.320 102 T C 0.071 174.696 174.700 -0.125 0.000 1.088 102 T CA -0.106 61.954 62.100 -0.067 0.000 1.120 102 T CB 0.233 69.065 68.868 -0.060 0.000 1.000 102 T HN 0.506 nan 8.240 nan 0.000 0.550 103 K N 2.387 122.612 120.400 -0.293 0.000 2.450 103 K HA 0.406 4.746 4.320 0.035 0.000 0.257 103 K C -1.105 175.195 176.600 -0.500 0.000 0.953 103 K CA -0.259 55.871 56.287 -0.262 0.000 0.844 103 K CB 1.435 33.816 32.500 -0.199 0.000 1.103 103 K HN 0.494 nan 8.250 nan 0.000 0.429 104 F N 0.919 120.589 119.950 -0.467 0.000 2.450 104 F HA 0.215 4.771 4.527 0.049 0.000 0.332 104 F C 0.832 176.051 175.800 -0.968 0.000 1.093 104 F CA -0.804 56.689 58.000 -0.845 0.000 1.003 104 F CB 1.716 39.907 39.000 -1.348 0.000 1.151 104 F HN 0.342 nan 8.300 nan 0.000 0.474 105 E N 3.488 123.238 120.200 -0.749 0.000 1.858 105 E HA -0.010 4.360 4.350 0.035 0.000 0.267 105 E C -0.324 175.556 176.600 -1.201 0.000 1.215 105 E CA 0.076 55.773 56.400 -1.171 0.000 0.952 105 E CB 0.119 28.828 29.700 -1.652 0.000 1.058 105 E HN 0.618 nan 8.360 nan 0.000 0.407 106 Y N 1.124 121.012 120.300 -0.687 0.000 2.616 106 Y HA -0.116 4.448 4.550 0.023 0.000 0.296 106 Y C 1.509 177.143 175.900 -0.444 0.000 1.154 106 Y CA 0.264 58.060 58.100 -0.507 0.000 1.325 106 Y CB 0.034 38.309 38.460 -0.310 0.000 1.007 106 Y HN 0.667 nan 8.280 nan 0.000 0.542 107 W N -1.740 119.428 121.300 -0.220 0.000 3.434 107 W HA 0.547 5.225 4.660 0.030 0.000 0.297 107 W C 0.459 176.863 176.519 -0.192 0.000 1.295 107 W CA 0.577 57.782 57.345 -0.234 0.000 1.731 107 W CB -0.578 28.698 29.460 -0.307 0.000 1.070 107 W HN 0.080 nan 8.180 nan 0.000 0.726 108 A N 0.324 122.902 122.820 -0.403 0.000 2.661 108 A HA 0.250 4.591 4.320 0.035 0.000 0.278 108 A C 0.779 178.111 177.584 -0.420 0.000 1.090 108 A CA -0.387 51.407 52.037 -0.404 0.000 0.969 108 A CB -0.129 18.365 19.000 -0.842 0.000 1.240 108 A HN 0.036 nan 8.150 nan 0.000 0.578 116 V N 2.337 122.241 119.914 -0.017 0.000 2.453 116 V HA -0.163 3.978 4.120 0.035 0.000 0.247 116 V C 2.231 178.454 176.094 0.215 0.000 1.048 116 V CA 1.585 63.924 62.300 0.065 0.000 1.049 116 V CB -0.420 31.384 31.823 -0.031 0.000 0.672 116 V HN 0.370 nan 8.190 nan 0.000 0.457 117 M N 0.320 119.999 119.600 0.131 0.000 2.084 117 M HA -0.076 4.424 4.480 0.035 0.000 0.259 117 M C 0.215 176.654 176.300 0.232 0.000 1.072 117 M CA 2.168 57.561 55.300 0.156 0.000 1.107 117 M CB -2.327 30.320 32.600 0.080 0.000 1.299 117 M HN 0.236 nan 8.290 nan 0.000 0.413 118 P HA -0.212 nan 4.420 nan 0.000 0.216 118 P C 1.726 179.160 177.300 0.223 0.000 1.150 118 P CA 1.476 64.677 63.100 0.167 0.000 0.843 118 P CB -0.517 31.271 31.700 0.147 0.000 0.787 119 F N 0.065 120.136 119.950 0.201 0.000 2.102 119 F HA -0.148 4.401 4.527 0.036 0.000 0.298 119 F C 2.285 178.303 175.800 0.364 0.000 1.105 119 F CA 1.183 59.361 58.000 0.297 0.000 1.239 119 F CB -1.038 38.223 39.000 0.436 0.000 0.991 119 F HN -0.225 nan 8.300 nan 0.000 0.474 120 F N 1.162 121.230 119.950 0.196 0.000 2.146 120 F HA -0.123 4.420 4.527 0.027 0.000 0.298 120 F C 2.300 178.128 175.800 0.048 0.000 1.096 120 F CA 1.694 59.746 58.000 0.087 0.000 1.275 120 F CB -0.511 38.496 39.000 0.012 0.000 1.008 120 F HN -0.108 nan 8.300 nan 0.000 0.480 121 E N 0.303 120.512 120.200 0.015 0.000 2.077 121 E HA -0.257 4.114 4.350 0.035 0.000 0.193 121 E C 2.175 178.651 176.600 -0.208 0.000 0.989 121 E CA 1.198 57.533 56.400 -0.109 0.000 0.800 121 E CB -0.633 29.083 29.700 0.027 0.000 0.746 121 E HN 0.583 nan 8.360 nan 0.000 0.452 122 Q N -0.444 119.220 119.800 -0.227 0.000 2.369 122 Q HA -0.124 4.237 4.340 0.035 0.000 0.206 122 Q C 0.538 176.180 176.000 -0.596 0.000 0.963 122 Q CA 0.925 56.493 55.803 -0.392 0.000 0.894 122 Q CB 0.091 28.561 28.738 -0.446 0.000 0.965 122 Q HN 0.441 nan 8.270 nan 0.000 0.475 123 H N -1.995 116.902 119.070 -0.288 0.000 3.058 123 H HA 0.107 4.683 4.556 0.033 0.000 0.266 123 H C 1.301 176.533 175.328 -0.159 0.000 1.135 123 H CA -0.069 55.822 56.048 -0.261 0.000 1.174 123 H CB 0.684 30.263 29.762 -0.305 0.000 1.581 123 H HN 0.041 nan 8.280 nan 0.000 0.553 124 K N 0.850 121.105 120.400 -0.242 0.000 2.059 124 K HA -0.227 4.114 4.320 0.035 0.000 0.212 124 K C 2.299 178.887 176.600 -0.020 0.000 1.050 124 K CA 1.845 57.947 56.287 -0.309 0.000 0.927 124 K CB -0.172 32.053 32.500 -0.458 0.000 0.714 124 K HN 0.128 nan 8.250 nan 0.000 0.447 125 S N 0.273 115.940 115.700 -0.055 0.000 2.374 125 S HA -0.161 4.330 4.470 0.035 0.000 0.227 125 S C 1.856 176.454 174.600 -0.004 0.000 1.037 125 S CA 1.655 59.840 58.200 -0.025 0.000 1.024 125 S CB -0.370 62.795 63.200 -0.058 0.000 0.861 125 S HN 0.412 nan 8.310 nan 0.000 0.456 126 L N -0.523 120.669 121.223 -0.052 0.000 2.079 126 L HA -0.082 4.279 4.340 0.035 0.000 0.210 126 L C 2.181 178.988 176.870 -0.106 0.000 1.081 126 L CA 1.338 56.098 54.840 -0.132 0.000 0.752 126 L CB -0.527 41.359 42.059 -0.288 0.000 0.896 126 L HN 0.334 nan 8.230 nan 0.000 0.433 127 F N -0.992 119.053 119.950 0.158 0.000 2.270 127 F HA -0.001 4.541 4.527 0.026 0.000 0.295 127 F C 2.730 178.601 175.800 0.118 0.000 1.087 127 F CA 0.748 58.856 58.000 0.181 0.000 1.365 127 F CB -0.336 38.873 39.000 0.348 0.000 1.056 127 F HN -0.138 nan 8.300 nan 0.000 0.506 128 R N 0.415 121.078 120.500 0.272 0.000 2.115 128 R HA -0.040 4.320 4.340 0.035 0.000 0.226 128 R C -0.308 176.054 176.300 0.103 0.000 1.100 128 R CA 1.091 57.296 56.100 0.175 0.000 0.980 128 R CB -0.302 30.073 30.300 0.125 0.000 0.875 128 R HN 0.236 nan 8.270 nan 0.000 0.445 129 N N 1.026 119.769 118.700 0.071 0.000 2.841 129 N HA 0.224 4.984 4.740 0.035 0.000 0.257 129 N C -2.618 172.906 175.510 0.023 0.000 1.396 129 N CA -1.129 51.943 53.050 0.038 0.000 0.823 129 N CB 1.747 40.244 38.487 0.018 0.000 1.162 129 N HN 0.140 nan 8.380 nan 0.000 0.503 130 P HA 0.248 nan 4.420 nan 0.000 0.279 130 P C -0.574 176.730 177.300 0.007 0.000 1.276 130 P CA -0.458 62.652 63.100 0.016 0.000 0.801 130 P CB 1.547 33.263 31.700 0.027 0.000 1.127 131 K N -0.070 120.331 120.400 0.002 0.000 2.090 131 K HA 0.304 4.645 4.320 0.035 0.000 0.250 131 K C 0.400 176.996 176.600 -0.007 0.000 1.004 131 K CA -0.710 55.577 56.287 -0.001 0.000 0.919 131 K CB 0.700 33.202 32.500 0.003 0.000 1.045 131 K HN 0.306 nan 8.250 nan 0.000 0.471 132 K N 1.565 121.960 120.400 -0.009 0.000 2.298 132 K HA 0.012 4.353 4.320 0.035 0.000 0.280 132 K C 0.882 177.468 176.600 -0.023 0.000 1.032 132 K CA -0.288 55.990 56.287 -0.013 0.000 0.958 132 K CB 0.609 33.103 32.500 -0.010 0.000 0.978 132 K HN 0.377 nan 8.250 nan 0.000 0.472 133 L N 5.078 126.283 121.223 -0.030 0.000 2.083 133 L HA -0.113 4.248 4.340 0.035 0.000 0.209 133 L C 1.986 178.831 176.870 -0.043 0.000 1.083 133 L CA 2.204 57.017 54.840 -0.045 0.000 0.752 133 L CB -0.893 41.141 42.059 -0.042 0.000 0.899 133 L HN 0.899 nan 8.230 nan 0.000 0.433 134 A N -0.878 121.926 122.820 -0.028 0.000 1.940 134 A HA -0.229 4.112 4.320 0.035 0.000 0.219 134 A C 1.984 179.553 177.584 -0.026 0.000 1.176 134 A CA 1.927 53.950 52.037 -0.022 0.000 0.631 134 A CB -0.712 18.280 19.000 -0.013 0.000 0.814 134 A HN 0.510 nan 8.150 nan 0.000 0.446 135 D N -0.208 120.178 120.400 -0.023 0.000 2.117 135 D HA -0.095 4.565 4.640 0.035 0.000 0.198 135 D C 2.100 178.383 176.300 -0.028 0.000 0.982 135 D CA 1.518 55.506 54.000 -0.020 0.000 0.828 135 D CB -0.495 40.298 40.800 -0.013 0.000 0.967 135 D HN 0.250 nan 8.370 nan 0.000 0.464 136 V N 0.722 120.613 119.914 -0.039 0.000 2.407 136 V HA -0.169 3.972 4.120 0.035 0.000 0.248 136 V C 2.598 178.632 176.094 -0.100 0.000 1.055 136 V CA 0.938 63.207 62.300 -0.053 0.000 1.049 136 V CB -0.464 31.304 31.823 -0.092 0.000 0.662 136 V HN 0.054 nan 8.190 nan 0.000 0.455 137 V N 0.102 119.955 119.914 -0.100 0.000 2.548 137 V HA -0.108 4.033 4.120 0.035 0.000 0.249 137 V C 2.485 178.534 176.094 -0.075 0.000 1.055 137 V CA 1.718 63.952 62.300 -0.111 0.000 1.065 137 V CB -0.294 31.491 31.823 -0.063 0.000 0.681 137 V HN 0.552 nan 8.190 nan 0.000 0.462 138 A N -1.534 121.259 122.820 -0.045 0.000 2.206 138 A HA 0.004 4.344 4.320 0.035 0.000 0.211 138 A C 2.037 179.608 177.584 -0.022 0.000 1.158 138 A CA 1.284 53.307 52.037 -0.022 0.000 0.761 138 A CB -0.142 18.851 19.000 -0.012 0.000 0.801 138 A HN 0.472 nan 8.150 nan 0.000 0.473 139 S N -0.374 115.300 115.700 -0.042 0.000 2.602 139 S HA 0.396 4.886 4.470 0.035 0.000 0.240 139 S C 0.118 174.685 174.600 -0.056 0.000 0.992 139 S CA -0.360 57.819 58.200 -0.034 0.000 0.971 139 S CB -0.141 63.042 63.200 -0.027 0.000 0.855 139 S HN 0.417 nan 8.310 nan 0.000 0.481 140 L N 3.367 124.533 121.223 -0.095 0.000 2.343 140 L HA 0.592 4.953 4.340 0.035 0.000 0.275 140 L C 0.196 177.114 176.870 0.080 0.000 1.056 140 L CA -0.418 54.314 54.840 -0.180 0.000 0.804 140 L CB 0.942 42.667 42.059 -0.557 0.000 1.203 140 L HN 0.403 nan 8.230 nan 0.000 0.440 145 E N 2.371 122.408 120.200 -0.272 0.000 2.545 145 E HA 0.077 4.448 4.350 0.035 0.000 0.271 145 E C -1.007 175.301 176.600 -0.486 0.000 1.508 145 E CA 0.175 56.296 56.400 -0.465 0.000 1.774 145 E CB -0.165 29.404 29.700 -0.219 0.000 1.460 145 E HN 0.408 nan 8.360 nan 0.000 0.449 146 Y N 0.081 120.340 120.300 -0.068 0.000 2.331 146 Y HA 0.351 4.923 4.550 0.037 0.000 0.338 146 Y C 0.889 176.954 175.900 0.275 0.000 0.992 146 Y CA -0.955 57.221 58.100 0.127 0.000 1.121 146 Y CB 1.717 40.251 38.460 0.122 0.000 1.184 146 Y HN 0.149 nan 8.280 nan 0.000 0.469 147 A N 2.317 125.417 122.820 0.467 0.000 2.303 147 A HA 0.720 5.061 4.320 0.035 0.000 0.217 147 A C 0.488 178.299 177.584 0.377 0.000 1.205 147 A CA 0.677 53.011 52.037 0.495 0.000 0.875 147 A CB 0.059 19.253 19.000 0.322 0.000 0.910 147 A HN 0.735 nan 8.150 nan 0.000 0.501 148 A N -0.446 122.576 122.820 0.337 0.000 2.599 148 A HA 0.560 4.901 4.320 0.035 0.000 0.294 148 A C -1.531 176.206 177.584 0.254 0.000 1.055 148 A CA -0.473 51.729 52.037 0.275 0.000 0.683 148 A CB 0.526 19.592 19.000 0.110 0.000 1.278 148 A HN 0.107 nan 8.150 nan 0.000 0.412 149 I N 1.755 122.472 120.570 0.246 0.000 2.339 149 I HA 0.426 4.617 4.170 0.035 0.000 0.290 149 I C -0.973 175.312 176.117 0.281 0.000 0.994 149 I CA -0.278 61.144 61.300 0.203 0.000 1.191 149 I CB 0.986 39.097 38.000 0.185 0.000 1.343 149 I HN 0.592 nan 8.210 nan 0.000 0.458 150 F N 7.756 127.740 119.950 0.056 0.000 2.426 150 F HA 0.515 5.067 4.527 0.042 0.000 0.348 150 F C -0.528 175.291 175.800 0.032 0.000 1.124 150 F CA -1.266 56.763 58.000 0.048 0.000 1.008 150 F CB 1.426 40.440 39.000 0.023 0.000 1.139 150 F HN 0.068 nan 8.300 nan 0.000 0.452 151 V N 8.664 128.451 119.914 -0.212 0.000 2.284 151 V HA 0.344 4.485 4.120 0.035 0.000 0.274 151 V C -2.288 173.436 176.094 -0.617 0.000 1.023 151 V CA -1.801 60.274 62.300 -0.375 0.000 0.808 151 V CB 0.939 32.660 31.823 -0.169 0.000 1.035 151 V HN 0.599 nan 8.190 nan 0.000 0.445 152 P HA 0.309 nan 4.420 nan 0.000 0.274 152 P C 0.557 177.650 177.300 -0.344 0.000 1.237 152 P CA 0.242 62.940 63.100 -0.671 0.000 0.793 152 P CB 0.986 32.330 31.700 -0.592 0.000 0.977 153 G N -0.039 108.632 108.800 -0.215 0.000 2.582 153 G HA2 0.545 4.526 3.960 0.035 0.000 0.232 153 G HA3 0.545 4.526 3.960 0.035 0.000 0.232 153 G C -0.024 174.790 174.900 -0.144 0.000 1.458 153 G CA -0.372 44.622 45.100 -0.176 0.000 1.062 153 G HN 0.835 nan 8.290 nan 0.000 0.566 154 G N -2.706 106.035 108.800 -0.099 0.000 2.785 154 G HA2 -0.157 3.824 3.960 0.035 0.000 0.686 154 G HA3 -0.157 3.824 3.960 0.035 0.000 0.686 154 G C 0.391 175.164 174.900 -0.211 0.000 1.155 154 G CA 0.169 45.222 45.100 -0.077 0.000 0.760 154 G HN 0.837 nan 8.290 nan 0.000 0.624 155 H N 1.352 120.262 119.070 -0.267 0.000 2.541 155 H HA -0.106 4.468 4.556 0.031 0.000 0.289 155 H C 2.706 177.872 175.328 -0.271 0.000 1.054 155 H CA 1.627 57.448 56.048 -0.378 0.000 1.250 155 H CB 0.040 29.692 29.762 -0.184 0.000 1.369 155 H HN 0.764 nan 8.280 nan 0.000 0.578 156 G N 0.786 109.488 108.800 -0.162 0.000 2.462 156 G HA2 -0.219 3.762 3.960 0.035 0.000 0.220 156 G HA3 -0.219 3.762 3.960 0.035 0.000 0.220 156 G C 1.922 176.721 174.900 -0.169 0.000 1.121 156 G CA 0.675 45.663 45.100 -0.187 0.000 0.758 156 G HN 0.458 nan 8.290 nan 0.000 0.559 157 A N 0.254 122.953 122.820 -0.201 0.000 2.121 157 A HA 0.196 4.537 4.320 0.035 0.000 0.218 157 A C 2.236 179.741 177.584 -0.131 0.000 1.154 157 A CA 0.772 52.693 52.037 -0.192 0.000 0.679 157 A CB -0.219 18.631 19.000 -0.250 0.000 0.795 157 A HN 0.385 nan 8.150 nan 0.000 0.458 158 L N -0.415 120.738 121.223 -0.117 0.000 2.492 158 L HA 0.144 4.505 4.340 0.035 0.000 0.223 158 L C 0.067 177.017 176.870 0.134 0.000 1.132 158 L CA 0.133 54.978 54.840 0.009 0.000 0.850 158 L CB -0.188 41.809 42.059 -0.104 0.000 0.966 158 L HN 0.288 nan 8.230 nan 0.000 0.454 159 I N 0.128 120.724 120.570 0.044 0.000 2.297 159 I HA 0.316 4.506 4.170 0.035 0.000 0.291 159 I C 1.281 177.417 176.117 0.032 0.000 1.033 159 I CA 0.028 61.362 61.300 0.058 0.000 1.253 159 I CB 0.705 38.716 38.000 0.019 0.000 1.396 159 I HN 0.225 nan 8.210 nan 0.000 0.476 160 G N 5.256 114.088 108.800 0.053 0.000 3.329 160 G HA2 -0.315 3.666 3.960 0.035 0.000 0.220 160 G HA3 -0.315 3.666 3.960 0.035 0.000 0.220 160 G C 0.914 175.826 174.900 0.021 0.000 1.358 160 G CA 0.279 45.394 45.100 0.026 0.000 0.856 160 G HN 0.493 nan 8.290 nan 0.000 0.551 161 L N 1.534 122.760 121.223 0.005 0.000 2.010 161 L HA -0.152 4.209 4.340 0.035 0.000 0.219 161 L C 0.133 177.019 176.870 0.026 0.000 1.077 161 L CA 2.815 57.654 54.840 -0.002 0.000 0.773 161 L CB -1.983 40.052 42.059 -0.041 0.000 0.892 161 L HN 0.334 nan 8.230 nan 0.000 0.436 162 P HA -0.114 nan 4.420 nan 0.000 0.228 162 P C 0.993 178.308 177.300 0.025 0.000 1.151 162 P CA 1.144 64.277 63.100 0.056 0.000 0.770 162 P CB 0.077 31.840 31.700 0.105 0.000 0.786 163 E N -1.947 118.269 120.200 0.027 0.000 2.562 163 E HA 0.130 4.501 4.350 0.035 0.000 0.214 163 E C 0.186 176.812 176.600 0.044 0.000 0.979 163 E CA 0.092 56.512 56.400 0.034 0.000 1.002 163 E CB 0.181 29.884 29.700 0.006 0.000 1.048 163 E HN -0.002 nan 8.360 nan 0.000 0.488 164 S N 1.101 116.825 115.700 0.039 0.000 2.481 164 S HA 0.079 4.570 4.470 0.035 0.000 0.276 164 S C 1.105 175.732 174.600 0.046 0.000 1.247 164 S CA -0.089 58.130 58.200 0.032 0.000 1.053 164 S CB 1.001 64.213 63.200 0.020 0.000 0.925 164 S HN 0.075 nan 8.310 nan 0.000 0.491 165 Q N 2.836 122.659 119.800 0.038 0.000 2.224 165 Q HA -0.098 4.263 4.340 0.035 0.000 0.203 165 Q C 1.065 177.087 176.000 0.037 0.000 0.970 165 Q CA 1.584 57.413 55.803 0.043 0.000 0.865 165 Q CB 0.161 28.915 28.738 0.026 0.000 0.922 165 Q HN 0.723 nan 8.270 nan 0.000 0.445 166 D N -0.808 119.606 120.400 0.023 0.000 2.123 166 D HA -0.114 4.547 4.640 0.035 0.000 0.200 166 D C 1.844 178.155 176.300 0.018 0.000 0.976 166 D CA 0.832 54.840 54.000 0.013 0.000 0.831 166 D CB 0.057 40.855 40.800 -0.002 0.000 0.974 166 D HN 0.107 nan 8.370 nan 0.000 0.469 167 V N 1.919 121.848 119.914 0.026 0.000 2.261 167 V HA -0.257 3.884 4.120 0.035 0.000 0.246 167 V C 2.601 178.736 176.094 0.068 0.000 1.047 167 V CA 1.770 64.094 62.300 0.040 0.000 1.015 167 V CB -0.794 31.054 31.823 0.042 0.000 0.642 167 V HN 0.151 nan 8.190 nan 0.000 0.446 168 A N 0.297 123.161 122.820 0.073 0.000 1.873 168 A HA -0.351 3.990 4.320 0.035 0.000 0.219 168 A C 2.453 180.085 177.584 0.079 0.000 1.269 168 A CA 3.284 55.370 52.037 0.082 0.000 0.671 168 A CB -1.355 17.695 19.000 0.083 0.000 0.842 168 A HN 0.678 nan 8.150 nan 0.000 0.460 169 A N -0.700 122.164 122.820 0.072 0.000 1.892 169 A HA 0.069 4.410 4.320 0.035 0.000 0.218 169 A C 2.600 180.254 177.584 0.117 0.000 1.188 169 A CA 2.925 55.013 52.037 0.085 0.000 0.631 169 A CB -1.340 17.698 19.000 0.062 0.000 0.822 169 A HN 1.467 nan 8.150 nan 0.000 0.447 170 A N -0.246 122.622 122.820 0.080 0.000 1.884 170 A HA -0.201 4.140 4.320 0.035 0.000 0.219 170 A C 2.217 179.920 177.584 0.198 0.000 1.197 170 A CA 1.863 53.954 52.037 0.091 0.000 0.637 170 A CB -0.801 18.209 19.000 0.016 0.000 0.827 170 A HN 0.519 nan 8.150 nan 0.000 0.450 171 L N -0.657 120.648 121.223 0.138 0.000 2.046 171 L HA -0.262 4.099 4.340 0.035 0.000 0.208 171 L C 3.024 179.941 176.870 0.079 0.000 1.077 171 L CA 1.543 56.446 54.840 0.105 0.000 0.747 171 L CB -0.691 41.408 42.059 0.068 0.000 0.896 171 L HN 0.534 nan 8.230 nan 0.000 0.432 172 Q N -0.847 119.009 119.800 0.094 0.000 2.002 172 Q HA -0.298 4.063 4.340 0.035 0.000 0.204 172 Q C 2.007 178.066 176.000 0.098 0.000 0.988 172 Q CA 2.357 58.203 55.803 0.070 0.000 0.843 172 Q CB -0.706 28.082 28.738 0.083 0.000 0.908 172 Q HN 0.609 nan 8.270 nan 0.000 0.420 173 W N 1.714 123.014 121.300 -0.001 0.000 2.304 173 W HA -0.306 4.377 4.660 0.037 0.000 0.315 173 W C 2.377 178.901 176.519 0.008 0.000 1.233 173 W CA 2.563 59.915 57.345 0.012 0.000 1.261 173 W CB -0.391 29.084 29.460 0.025 0.000 1.150 173 W HN 0.187 nan 8.180 nan 0.000 0.494 174 A N 0.221 123.132 122.820 0.152 0.000 1.851 174 A HA -0.222 4.119 4.320 0.035 0.000 0.216 174 A C 1.917 179.325 177.584 -0.293 0.000 1.195 174 A CA 2.327 54.302 52.037 -0.104 0.000 0.622 174 A CB -1.181 17.913 19.000 0.157 0.000 0.831 174 A HN 0.318 nan 8.150 nan 0.000 0.444 175 I N -0.180 120.277 120.570 -0.189 0.000 2.315 175 I HA -0.171 4.020 4.170 0.035 0.000 0.248 175 I C 2.386 178.381 176.117 -0.202 0.000 1.117 175 I CA 1.423 62.603 61.300 -0.200 0.000 1.404 175 I CB -0.247 37.641 38.000 -0.186 0.000 1.071 175 I HN 0.281 nan 8.210 nan 0.000 0.419 176 K N 0.696 120.976 120.400 -0.201 0.000 2.063 176 K HA -0.162 4.179 4.320 0.035 0.000 0.208 176 K C 0.960 177.408 176.600 -0.253 0.000 1.048 176 K CA 1.418 57.595 56.287 -0.183 0.000 0.928 176 K CB -0.189 32.228 32.500 -0.138 0.000 0.713 176 K HN 0.362 nan 8.250 nan 0.000 0.442 177 N N 1.970 120.406 118.700 -0.440 0.000 2.346 177 N HA -0.054 4.706 4.740 0.035 0.000 0.225 177 N C -0.670 174.629 175.510 -0.352 0.000 1.144 177 N CA 0.230 53.016 53.050 -0.440 0.000 0.837 177 N CB 0.090 38.148 38.487 -0.714 0.000 1.069 177 N HN 0.189 nan 8.380 nan 0.000 0.487 178 D N 0.621 120.847 120.400 -0.289 0.000 2.701 178 D HA -0.193 4.467 4.640 0.035 0.000 0.235 178 D C -0.071 176.061 176.300 -0.281 0.000 1.155 178 D CA 0.777 54.627 54.000 -0.250 0.000 0.649 178 D CB -0.354 40.327 40.800 -0.199 0.000 1.050 178 D HN 0.120 nan 8.370 nan 0.000 0.425 179 R N -0.519 119.812 120.500 -0.282 0.000 2.608 179 R HA 0.682 5.043 4.340 0.035 0.000 0.255 179 R C -0.225 175.983 176.300 -0.152 0.000 1.086 179 R CA -0.583 55.429 56.100 -0.147 0.000 1.125 179 R CB 0.328 30.582 30.300 -0.078 0.000 1.193 179 R HN 0.052 nan 8.270 nan 0.000 0.553 180 F N -0.271 119.696 119.950 0.027 0.000 2.389 180 F HA 0.351 4.898 4.527 0.034 0.000 0.337 180 F C 0.139 175.959 175.800 0.034 0.000 1.112 180 F CA -0.056 57.952 58.000 0.013 0.000 1.192 180 F CB 0.999 39.996 39.000 -0.004 0.000 1.185 180 F HN -0.084 nan 8.300 nan 0.000 0.552 181 V N 4.833 124.870 119.914 0.205 0.000 2.482 181 V HA 0.414 4.554 4.120 0.035 0.000 0.295 181 V C -0.343 175.890 176.094 0.233 0.000 1.026 181 V CA -0.698 61.706 62.300 0.174 0.000 0.856 181 V CB 1.585 33.422 31.823 0.023 0.000 1.001 181 V HN 0.480 nan 8.190 nan 0.000 0.424 182 I N 3.500 124.249 120.570 0.298 0.000 2.433 182 I HA 0.741 4.931 4.170 0.035 0.000 0.292 182 I C 0.056 176.458 176.117 0.475 0.000 1.001 182 I CA -0.080 61.414 61.300 0.324 0.000 1.119 182 I CB 2.019 40.117 38.000 0.164 0.000 1.289 182 I HN 0.598 nan 8.210 nan 0.000 0.438 183 S N 5.952 121.877 115.700 0.374 0.000 2.588 183 S HA 0.874 5.365 4.470 0.035 0.000 0.269 183 S C -1.407 173.309 174.600 0.193 0.000 1.157 183 S CA -0.631 57.726 58.200 0.262 0.000 0.824 183 S CB 1.913 65.201 63.200 0.146 0.000 1.126 183 S HN 0.612 nan 8.310 nan 0.000 0.464 184 L N -0.351 120.922 121.223 0.082 0.000 2.710 184 L HA 0.781 5.142 4.340 0.035 0.000 0.260 184 L C 0.370 177.222 176.870 -0.031 0.000 0.993 184 L CA -0.912 53.965 54.840 0.061 0.000 0.877 184 L CB 0.790 42.909 42.059 0.100 0.000 1.461 184 L HN 0.943 nan 8.230 nan 0.000 0.413 185 C N 0.639 119.935 119.300 -0.007 0.000 0.296 185 C HA -0.301 4.180 4.460 0.035 0.000 0.022 185 C C 1.767 176.594 174.990 -0.271 0.000 0.198 185 C CA 1.905 60.882 59.018 -0.069 0.000 0.507 185 C CB -1.836 25.843 27.740 -0.102 0.000 3.212 185 C HN 1.190 nan 8.230 nan 0.000 1.117 186 H N 0.783 119.628 119.070 -0.375 0.000 2.529 186 H HA 0.291 4.869 4.556 0.038 0.000 0.277 186 H C 1.649 176.572 175.328 -0.675 0.000 1.004 186 H CA 1.061 56.637 56.048 -0.786 0.000 1.167 186 H CB -0.353 28.914 29.762 -0.825 0.000 1.445 186 H HN 0.747 nan 8.280 nan 0.000 0.554 187 G N 2.168 110.753 108.800 -0.359 0.000 2.529 187 G HA2 -0.250 3.731 3.960 0.035 0.000 0.219 187 G HA3 -0.250 3.731 3.960 0.035 0.000 0.219 187 G C -0.570 173.992 174.900 -0.563 0.000 1.177 187 G CA 0.526 45.402 45.100 -0.373 0.000 0.773 187 G HN 0.335 nan 8.290 nan 0.000 0.573 188 P HA -0.067 nan 4.420 nan 0.000 0.220 188 P C 1.973 178.922 177.300 -0.585 0.000 1.144 188 P CA 1.560 64.112 63.100 -0.914 0.000 0.800 188 P CB -0.189 31.421 31.700 -0.150 0.000 0.772 189 A N 0.121 122.694 122.820 -0.412 0.000 2.076 189 A HA -0.158 4.183 4.320 0.035 0.000 0.220 189 A C 2.266 179.820 177.584 -0.050 0.000 1.160 189 A CA 1.888 53.873 52.037 -0.087 0.000 0.653 189 A CB -1.429 17.467 19.000 -0.172 0.000 0.801 189 A HN 0.238 nan 8.150 nan 0.000 0.455 190 A N -0.818 121.856 122.820 -0.243 0.000 1.972 190 A HA 0.047 4.388 4.320 0.035 0.000 0.219 190 A C 1.732 179.360 177.584 0.074 0.000 1.169 190 A CA 1.372 53.343 52.037 -0.110 0.000 0.635 190 A CB -0.679 18.224 19.000 -0.162 0.000 0.810 190 A HN 0.465 nan 8.150 nan 0.000 0.446 191 F N -0.534 119.449 119.950 0.054 0.000 2.269 191 F HA -0.062 4.488 4.527 0.037 0.000 0.301 191 F C 1.733 177.562 175.800 0.047 0.000 1.082 191 F CA -0.107 57.921 58.000 0.047 0.000 1.360 191 F CB -1.038 37.996 39.000 0.056 0.000 1.041 191 F HN 0.089 nan 8.300 nan 0.000 0.512 192 L N 0.249 121.605 121.223 0.222 0.000 2.450 192 L HA -0.152 4.209 4.340 0.035 0.000 0.225 192 L C 2.351 179.246 176.870 0.042 0.000 1.145 192 L CA 1.200 56.114 54.840 0.125 0.000 0.801 192 L CB -1.799 40.335 42.059 0.125 0.000 0.924 192 L HN 0.151 nan 8.230 nan 0.000 0.447 193 A N -1.420 121.450 122.820 0.083 0.000 2.119 193 A HA -0.004 4.337 4.320 0.035 0.000 0.216 193 A C 1.911 179.531 177.584 0.060 0.000 1.152 193 A CA 0.491 52.570 52.037 0.069 0.000 0.708 193 A CB -0.396 18.657 19.000 0.089 0.000 0.805 193 A HN 0.403 nan 8.150 nan 0.000 0.460 194 L N -0.965 120.290 121.223 0.053 0.000 2.645 194 L HA 0.183 4.544 4.340 0.035 0.000 0.234 194 L C 2.053 178.901 176.870 -0.037 0.000 1.165 194 L CA -0.055 54.804 54.840 0.031 0.000 0.944 194 L CB -0.257 41.824 42.059 0.037 0.000 1.149 194 L HN 0.290 nan 8.230 nan 0.000 0.446 195 R N -0.645 119.754 120.500 -0.169 0.000 2.189 195 R HA -0.096 4.265 4.340 0.035 0.000 0.223 195 R C 1.466 177.546 176.300 -0.366 0.000 1.092 195 R CA 1.208 57.114 56.100 -0.323 0.000 0.989 195 R CB 0.014 29.993 30.300 -0.535 0.000 0.876 195 R HN 0.546 nan 8.270 nan 0.000 0.457 196 H N -2.763 116.320 119.070 0.022 0.000 2.545 196 H HA 0.247 4.822 4.556 0.033 0.000 0.283 196 H C 1.264 176.603 175.328 0.018 0.000 0.997 196 H CA 0.299 56.357 56.048 0.016 0.000 1.269 196 H CB 0.374 30.141 29.762 0.009 0.000 1.451 196 H HN 0.172 nan 8.280 nan 0.000 0.508 197 G N 0.367 109.241 108.800 0.125 0.000 3.182 197 G HA2 -0.023 3.958 3.960 0.035 0.000 0.167 197 G HA3 -0.023 3.958 3.960 0.035 0.000 0.167 197 G C 0.359 175.289 174.900 0.050 0.000 1.537 197 G CA 0.163 45.312 45.100 0.082 0.000 1.046 197 G HN 0.118 nan 8.290 nan 0.000 0.580 198 D N -0.198 120.227 120.400 0.041 0.000 2.078 198 D HA -0.108 4.553 4.640 0.035 0.000 0.193 198 D C 1.072 177.385 176.300 0.022 0.000 0.990 198 D CA 1.213 55.231 54.000 0.029 0.000 0.827 198 D CB -0.410 40.404 40.800 0.024 0.000 0.975 198 D HN 0.622 nan 8.370 nan 0.000 0.451 199 N N -0.285 118.425 118.700 0.017 0.000 2.643 199 N HA -0.120 4.640 4.740 0.035 0.000 0.267 199 N C -2.180 173.330 175.510 0.001 0.000 1.158 199 N CA -0.324 52.730 53.050 0.006 0.000 0.684 199 N CB 0.065 38.560 38.487 0.014 0.000 0.879 199 N HN 0.055 nan 8.380 nan 0.000 0.553 200 P HA -0.027 nan 4.420 nan 0.000 0.234 200 P C 1.061 178.342 177.300 -0.031 0.000 1.167 200 P CA 0.295 63.383 63.100 -0.020 0.000 0.763 200 P CB 0.253 31.919 31.700 -0.057 0.000 0.835 201 L N -1.101 120.058 121.223 -0.106 0.000 2.591 201 L HA 0.148 4.509 4.340 0.035 0.000 0.228 201 L C 0.620 177.571 176.870 0.135 0.000 1.133 201 L CA -0.123 54.615 54.840 -0.169 0.000 0.880 201 L CB -1.932 39.906 42.059 -0.369 0.000 1.033 201 L HN -0.055 nan 8.230 nan 0.000 0.450 202 N N 0.982 119.754 118.700 0.120 0.000 2.411 202 N HA 0.220 4.981 4.740 0.035 0.000 0.265 202 N C 1.224 176.818 175.510 0.141 0.000 1.266 202 N CA 1.223 54.340 53.050 0.112 0.000 0.889 202 N CB 0.273 38.799 38.487 0.065 0.000 1.069 202 N HN 0.328 nan 8.380 nan 0.000 0.476 203 G N 1.790 110.652 108.800 0.104 0.000 2.160 203 G HA2 -0.281 3.700 3.960 0.035 0.000 0.244 203 G HA3 -0.281 3.700 3.960 0.035 0.000 0.244 203 G C -0.551 174.344 174.900 -0.007 0.000 1.022 203 G CA 0.081 45.202 45.100 0.036 0.000 0.741 203 G HN 0.589 nan 8.290 nan 0.000 0.508 204 Y N 0.647 120.948 120.300 0.002 0.000 2.376 204 Y HA 0.627 5.199 4.550 0.037 0.000 0.325 204 Y C 0.918 176.847 175.900 0.050 0.000 1.199 204 Y CA -0.186 57.923 58.100 0.015 0.000 1.206 204 Y CB 1.926 40.373 38.460 -0.022 0.000 1.229 204 Y HN 0.162 nan 8.280 nan 0.000 0.480 205 S N 3.947 119.782 115.700 0.223 0.000 2.549 205 S HA 0.783 5.274 4.470 0.035 0.000 0.297 205 S C -0.823 173.921 174.600 0.239 0.000 1.115 205 S CA -0.739 57.559 58.200 0.163 0.000 1.059 205 S CB 0.889 64.140 63.200 0.086 0.000 1.046 205 S HN 0.539 nan 8.310 nan 0.000 0.506 206 I N -2.081 118.573 120.570 0.139 0.000 3.006 206 I HA 0.656 4.847 4.170 0.035 0.000 0.306 206 I C -1.038 175.126 176.117 0.078 0.000 1.250 206 I CA -0.989 60.428 61.300 0.196 0.000 0.996 206 I CB 1.424 39.593 38.000 0.281 0.000 1.261 206 I HN 0.445 nan 8.210 nan 0.000 0.442 207 C N 3.199 122.577 119.300 0.129 0.000 2.466 207 C HA 0.952 5.433 4.460 0.035 0.000 0.379 207 C C 0.530 175.594 174.990 0.124 0.000 1.251 207 C CA 0.457 59.529 59.018 0.089 0.000 2.263 207 C CB 0.507 28.315 27.740 0.113 0.000 2.511 207 C HN 0.985 nan 8.230 nan 0.000 0.573 208 A N 1.868 124.747 122.820 0.099 0.000 2.597 208 A HA 0.592 4.933 4.320 0.035 0.000 0.292 208 A C -1.078 176.588 177.584 0.136 0.000 1.057 208 A CA -0.532 51.607 52.037 0.170 0.000 0.674 208 A CB 0.246 19.410 19.000 0.274 0.000 1.278 208 A HN 0.704 nan 8.150 nan 0.000 0.416 209 F N 3.158 123.134 119.950 0.043 0.000 2.541 209 F HA 0.411 4.963 4.527 0.040 0.000 0.378 209 F C -1.677 174.098 175.800 -0.042 0.000 1.068 209 F CA -1.115 56.834 58.000 -0.085 0.000 1.199 209 F CB 0.858 39.576 39.000 -0.470 0.000 1.091 209 F HN 0.304 nan 8.300 nan 0.000 0.555 210 P HA 0.034 nan 4.420 nan 0.000 0.276 210 P C -0.205 177.001 177.300 -0.156 0.000 1.235 210 P CA -0.094 62.825 63.100 -0.302 0.000 0.772 210 P CB 1.034 32.531 31.700 -0.338 0.000 0.871 211 D N 3.118 123.446 120.400 -0.120 0.000 2.123 211 D HA -0.162 4.499 4.640 0.035 0.000 0.196 211 D C 2.008 178.257 176.300 -0.086 0.000 0.992 211 D CA 1.737 55.716 54.000 -0.035 0.000 0.833 211 D CB -0.623 40.063 40.800 -0.191 0.000 0.954 211 D HN 0.443 nan 8.370 nan 0.000 0.455 212 A N 0.973 123.707 122.820 -0.143 0.000 2.032 212 A HA -0.130 4.211 4.320 0.035 0.000 0.221 212 A C 2.267 179.818 177.584 -0.055 0.000 1.165 212 A CA 2.182 54.146 52.037 -0.121 0.000 0.645 212 A CB -0.461 18.468 19.000 -0.118 0.000 0.807 212 A HN 0.271 nan 8.150 nan 0.000 0.453 213 A N -0.915 121.883 122.820 -0.036 0.000 1.975 213 A HA -0.022 4.319 4.320 0.035 0.000 0.215 213 A C 1.711 179.434 177.584 0.232 0.000 1.170 213 A CA 1.326 53.391 52.037 0.047 0.000 0.656 213 A CB -0.240 18.680 19.000 -0.133 0.000 0.821 213 A HN 0.401 nan 8.150 nan 0.000 0.449 214 D N -0.001 120.609 120.400 0.349 0.000 2.269 214 D HA -0.042 4.619 4.640 0.035 0.000 0.208 214 D C 1.587 178.016 176.300 0.216 0.000 0.963 214 D CA 0.841 55.083 54.000 0.404 0.000 0.864 214 D CB -0.035 41.128 40.800 0.606 0.000 0.936 214 D HN 0.484 nan 8.370 nan 0.000 0.505 215 K N 0.105 120.570 120.400 0.108 0.000 2.296 215 K HA 0.045 4.386 4.320 0.035 0.000 0.200 215 K C 1.334 177.879 176.600 -0.091 0.000 1.048 215 K CA 0.580 56.871 56.287 0.006 0.000 0.966 215 K CB 0.339 32.810 32.500 -0.049 0.000 0.754 215 K HN 0.092 nan 8.250 nan 0.000 0.466 216 Q N -0.227 119.555 119.800 -0.029 0.000 2.159 216 Q HA 0.084 4.445 4.340 0.035 0.000 0.217 216 Q C 0.838 176.839 176.000 0.002 0.000 0.818 216 Q CA 0.316 56.110 55.803 -0.014 0.000 1.008 216 Q CB 1.286 30.036 28.738 0.019 0.000 1.148 216 Q HN 0.276 nan 8.270 nan 0.000 0.491 217 T N -0.779 113.768 114.554 -0.013 0.000 2.978 217 T HA 0.020 4.391 4.350 0.035 0.000 0.262 217 T C -1.139 173.561 174.700 -0.001 0.000 1.063 217 T CA 0.260 62.373 62.100 0.023 0.000 1.140 217 T CB -1.026 67.864 68.868 0.035 0.000 0.886 217 T HN 0.073 nan 8.240 nan 0.000 0.470 218 P HA -0.125 nan 4.420 nan 0.000 0.216 218 P C 1.542 178.832 177.300 -0.017 0.000 1.154 218 P CA 1.169 64.214 63.100 -0.091 0.000 0.865 218 P CB -0.070 31.554 31.700 -0.126 0.000 0.789 219 E N -0.422 119.781 120.200 0.005 0.000 2.095 219 E HA -0.227 4.144 4.350 0.035 0.000 0.212 219 E C 1.635 178.258 176.600 0.038 0.000 1.044 219 E CA 1.719 58.135 56.400 0.027 0.000 0.857 219 E CB -0.575 29.146 29.700 0.035 0.000 0.764 219 E HN 0.376 nan 8.360 nan 0.000 0.462 220 I N -3.167 117.454 120.570 0.085 0.000 3.806 220 I HA 0.303 4.494 4.170 0.035 0.000 0.321 220 I C 1.004 177.210 176.117 0.148 0.000 1.315 220 I CA 0.459 61.845 61.300 0.143 0.000 1.148 220 I CB 0.042 38.208 38.000 0.277 0.000 1.028 220 I HN 0.140 nan 8.210 nan 0.000 0.415 221 G N 1.182 110.021 108.800 0.066 0.000 2.160 221 G HA2 -0.387 3.594 3.960 0.035 0.000 0.251 221 G HA3 -0.387 3.594 3.960 0.035 0.000 0.251 221 G C 0.459 175.362 174.900 0.005 0.000 1.008 221 G CA 0.634 45.740 45.100 0.009 0.000 0.724 221 G HN 0.580 nan 8.290 nan 0.000 0.514 222 Y N 0.393 120.622 120.300 -0.120 0.000 2.145 222 Y HA 0.244 4.817 4.550 0.039 0.000 0.286 222 Y C 1.877 177.501 175.900 -0.459 0.000 1.145 222 Y CA 2.065 60.038 58.100 -0.211 0.000 1.148 222 Y CB 0.090 38.442 38.460 -0.180 0.000 0.981 222 Y HN 0.402 nan 8.280 nan 0.000 0.507 223 M N 0.453 119.748 119.600 -0.509 0.000 2.598 223 M HA 0.295 4.796 4.480 0.035 0.000 0.317 223 M C -1.824 174.255 176.300 -0.369 0.000 1.179 223 M CA -1.927 52.901 55.300 -0.788 0.000 0.936 223 M CB 1.695 33.717 32.600 -0.964 0.000 1.713 223 M HN -0.191 nan 8.290 nan 0.000 0.460 224 P HA 0.118 nan 4.420 nan 0.000 0.245 224 P C 0.210 177.412 177.300 -0.163 0.000 1.212 224 P CA 0.639 63.574 63.100 -0.275 0.000 0.774 224 P CB 0.348 31.888 31.700 -0.267 0.000 0.999 225 G N -1.679 107.054 108.800 -0.112 0.000 2.489 225 G HA2 0.242 4.223 3.960 0.035 0.000 0.305 225 G HA3 0.242 4.223 3.960 0.035 0.000 0.305 225 G C -1.683 173.257 174.900 0.067 0.000 1.311 225 G CA -0.672 44.447 45.100 0.032 0.000 0.813 225 G HN 0.029 nan 8.290 nan 0.000 0.480 226 H N -0.528 118.513 119.070 -0.049 0.000 2.488 226 H HA 0.458 5.034 4.556 0.034 0.000 0.347 226 H C 0.067 175.349 175.328 -0.076 0.000 1.174 226 H CA -0.520 55.516 56.048 -0.019 0.000 1.307 226 H CB 1.749 31.544 29.762 0.054 0.000 1.517 226 H HN 0.168 nan 8.280 nan 0.000 0.554 227 L N 1.165 122.349 121.223 -0.066 0.000 2.426 227 L HA -0.005 4.356 4.340 0.035 0.000 0.271 227 L C 1.901 178.601 176.870 -0.283 0.000 1.169 227 L CA -0.272 54.399 54.840 -0.282 0.000 0.836 227 L CB 0.869 42.586 42.059 -0.570 0.000 1.112 227 L HN 0.801 nan 8.230 nan 0.000 0.465 228 T N -1.578 112.891 114.554 -0.142 0.000 2.857 228 T HA -0.051 4.320 4.350 0.035 0.000 0.266 228 T C 0.349 175.099 174.700 0.083 0.000 1.048 228 T CA 0.283 62.406 62.100 0.039 0.000 1.139 228 T CB 0.023 69.001 68.868 0.185 0.000 0.874 228 T HN 0.660 nan 8.240 nan 0.000 0.455 229 W N -0.355 120.840 121.300 -0.176 0.000 2.975 229 W HA 0.669 5.344 4.660 0.025 0.000 0.342 229 W C -2.175 174.182 176.519 -0.269 0.000 1.168 229 W CA -2.255 55.024 57.345 -0.111 0.000 1.141 229 W CB 0.608 30.079 29.460 0.018 0.000 1.445 229 W HN -0.102 nan 8.180 nan 0.000 0.560 230 Y N 2.420 122.858 120.300 0.229 0.000 2.326 230 Y HA 0.167 4.740 4.550 0.039 0.000 0.331 230 Y C 1.147 177.158 175.900 0.186 0.000 0.962 230 Y CA -1.142 56.982 58.100 0.040 0.000 1.167 230 Y CB 1.291 39.776 38.460 0.042 0.000 1.148 230 Y HN 0.376 nan 8.280 nan 0.000 0.463 231 F N 0.412 120.409 119.950 0.078 0.000 2.186 231 F HA 0.075 4.626 4.527 0.040 0.000 0.299 231 F C 1.685 177.640 175.800 0.258 0.000 1.090 231 F CA 1.555 59.736 58.000 0.302 0.000 1.307 231 F CB -0.784 38.300 39.000 0.141 0.000 1.019 231 F HN 0.542 nan 8.300 nan 0.000 0.489 232 G N 0.350 108.617 108.800 -0.889 0.000 2.418 232 G HA2 -0.231 3.750 3.960 0.035 0.000 0.217 232 G HA3 -0.231 3.750 3.960 0.035 0.000 0.217 232 G C 1.564 176.363 174.900 -0.169 0.000 1.158 232 G CA 0.865 45.574 45.100 -0.651 0.000 0.771 232 G HN 0.333 nan 8.290 nan 0.000 0.545 233 E N 0.505 120.678 120.200 -0.046 0.000 2.106 233 E HA -0.065 4.305 4.350 0.035 0.000 0.192 233 E C 2.571 179.226 176.600 0.092 0.000 0.984 233 E CA 0.546 56.969 56.400 0.038 0.000 0.806 233 E CB -0.102 29.653 29.700 0.091 0.000 0.750 233 E HN 0.368 nan 8.360 nan 0.000 0.458 234 E N 0.318 120.620 120.200 0.171 0.000 2.106 234 E HA -0.086 4.284 4.350 0.035 0.000 0.192 234 E C 2.360 179.047 176.600 0.144 0.000 0.984 234 E CA 0.371 56.882 56.400 0.185 0.000 0.806 234 E CB -0.218 29.657 29.700 0.293 0.000 0.750 234 E HN 0.287 nan 8.360 nan 0.000 0.458 235 L N 0.496 121.815 121.223 0.161 0.000 2.141 235 L HA -0.157 4.204 4.340 0.035 0.000 0.209 235 L C 2.314 179.247 176.870 0.106 0.000 1.094 235 L CA 0.910 55.847 54.840 0.161 0.000 0.763 235 L CB -0.117 42.068 42.059 0.211 0.000 0.908 235 L HN -0.004 nan 8.230 nan 0.000 0.437 236 K N 0.162 120.603 120.400 0.068 0.000 2.097 236 K HA -0.130 4.211 4.320 0.035 0.000 0.206 236 K C 2.046 178.674 176.600 0.047 0.000 1.049 236 K CA 1.101 57.415 56.287 0.045 0.000 0.933 236 K CB 0.028 32.541 32.500 0.020 0.000 0.717 236 K HN 0.151 nan 8.250 nan 0.000 0.442 237 K N 0.247 120.678 120.400 0.052 0.000 2.147 237 K HA -0.113 4.228 4.320 0.035 0.000 0.205 237 K C 1.685 178.309 176.600 0.039 0.000 1.049 237 K CA 1.428 57.741 56.287 0.042 0.000 0.936 237 K CB -0.204 32.322 32.500 0.044 0.000 0.722 237 K HN 0.377 nan 8.250 nan 0.000 0.446 238 M N -1.501 118.129 119.600 0.050 0.000 2.626 238 M HA 0.302 4.802 4.480 0.035 0.000 0.262 238 M C 0.480 176.814 176.300 0.057 0.000 1.256 238 M CA 0.545 55.871 55.300 0.044 0.000 0.981 238 M CB 0.558 33.181 32.600 0.038 0.000 1.492 238 M HN 0.207 nan 8.290 nan 0.000 0.474 239 G N 0.738 109.571 108.800 0.056 0.000 2.175 239 G HA2 -0.185 3.795 3.960 0.035 0.000 0.244 239 G HA3 -0.185 3.795 3.960 0.035 0.000 0.244 239 G C -0.023 174.922 174.900 0.076 0.000 0.982 239 G CA 0.171 45.304 45.100 0.056 0.000 0.641 239 G HN 0.544 nan 8.290 nan 0.000 0.527 240 M N 0.749 120.406 119.600 0.096 0.000 2.249 240 M HA 0.238 4.739 4.480 0.035 0.000 0.351 240 M C 0.295 176.649 176.300 0.091 0.000 1.180 240 M CA -0.254 55.121 55.300 0.124 0.000 1.127 240 M CB 1.184 33.890 32.600 0.178 0.000 1.546 240 M HN 0.247 nan 8.290 nan 0.000 0.461 241 N N 4.056 122.807 118.700 0.084 0.000 2.527 241 N HA 0.306 5.067 4.740 0.035 0.000 0.236 241 N C -1.145 174.380 175.510 0.025 0.000 0.999 241 N CA -0.352 52.721 53.050 0.039 0.000 0.935 241 N CB 0.694 39.191 38.487 0.018 0.000 1.132 241 N HN 0.650 nan 8.380 nan 0.000 0.511 242 I N 5.600 126.176 120.570 0.010 0.000 2.494 242 I HA -0.014 4.177 4.170 0.035 0.000 0.289 242 I C 1.781 177.864 176.117 -0.058 0.000 1.106 242 I CA -0.101 61.191 61.300 -0.013 0.000 1.369 242 I CB 0.558 38.536 38.000 -0.036 0.000 1.410 242 I HN 0.641 nan 8.210 nan 0.000 0.523 243 I N 3.854 124.365 120.570 -0.098 0.000 3.428 243 I HA 0.050 4.241 4.170 0.035 0.000 0.286 243 I C 0.622 176.674 176.117 -0.108 0.000 1.287 243 I CA 0.232 61.449 61.300 -0.138 0.000 1.396 243 I CB -0.297 37.534 38.000 -0.282 0.000 1.062 243 I HN 0.590 nan 8.210 nan 0.000 0.471 244 N N 1.497 120.144 118.700 -0.089 0.000 2.238 244 N HA 0.158 4.919 4.740 0.035 0.000 0.302 244 N C -0.835 174.616 175.510 -0.098 0.000 1.072 244 N CA -0.345 52.655 53.050 -0.083 0.000 0.792 244 N CB 1.808 40.254 38.487 -0.069 0.000 1.425 244 N HN 0.233 nan 8.380 nan 0.000 0.478 245 D N -0.878 119.461 120.400 -0.101 0.000 2.513 245 D HA 0.117 4.778 4.640 0.035 0.000 0.222 245 D C -0.898 175.321 176.300 -0.136 0.000 1.210 245 D CA -0.012 53.916 54.000 -0.121 0.000 0.825 245 D CB 0.022 40.763 40.800 -0.099 0.000 1.037 245 D HN 0.595 nan 8.370 nan 0.000 0.506 246 D N -0.094 120.227 120.400 -0.130 0.000 2.552 246 D HA 0.388 5.049 4.640 0.035 0.000 0.239 246 D C -0.566 175.650 176.300 -0.139 0.000 1.139 246 D CA -0.812 53.109 54.000 -0.132 0.000 0.914 246 D CB 0.965 41.709 40.800 -0.093 0.000 1.461 246 D HN -0.050 nan 8.370 nan 0.000 0.462 247 I N 0.758 121.250 120.570 -0.129 0.000 2.306 247 I HA 0.285 4.476 4.170 0.035 0.000 0.288 247 I C 0.754 176.835 176.117 -0.061 0.000 1.036 247 I CA -0.083 61.173 61.300 -0.073 0.000 1.221 247 I CB 1.380 39.365 38.000 -0.026 0.000 1.385 247 I HN 0.631 nan 8.210 nan 0.000 0.472 248 T N 0.042 114.573 114.554 -0.038 0.000 3.080 248 T HA 0.294 4.665 4.350 0.035 0.000 0.280 248 T C 1.157 175.841 174.700 -0.027 0.000 0.926 248 T CA 0.261 62.313 62.100 -0.080 0.000 0.883 248 T CB 0.760 69.592 68.868 -0.061 0.000 1.194 248 T HN 0.782 nan 8.240 nan 0.000 0.541 249 G N 2.077 110.925 108.800 0.080 0.000 2.141 249 G HA2 -0.255 3.726 3.960 0.035 0.000 0.242 249 G HA3 -0.255 3.726 3.960 0.035 0.000 0.242 249 G C 0.039 174.988 174.900 0.081 0.000 0.982 249 G CA -0.042 45.140 45.100 0.136 0.000 0.662 249 G HN 0.771 nan 8.290 nan 0.000 0.527 250 R N 0.207 120.741 120.500 0.057 0.000 2.570 250 R HA 0.419 4.780 4.340 0.035 0.000 0.277 250 R C 0.741 177.088 176.300 0.078 0.000 1.039 250 R CA 0.721 56.853 56.100 0.054 0.000 1.065 250 R CB 0.508 30.829 30.300 0.035 0.000 0.964 250 R HN 0.715 nan 8.270 nan 0.000 0.428 251 V N 1.133 121.100 119.914 0.087 0.000 2.864 251 V HA 0.555 4.696 4.120 0.035 0.000 0.314 251 V C -0.640 175.556 176.094 0.169 0.000 1.073 251 V CA -0.853 61.513 62.300 0.109 0.000 0.956 251 V CB 1.926 33.789 31.823 0.067 0.000 1.023 251 V HN 0.843 nan 8.190 nan 0.000 0.435 252 H N 2.079 121.186 119.070 0.061 0.000 2.895 252 H HA 0.554 5.130 4.556 0.034 0.000 0.373 252 H C -1.526 173.850 175.328 0.081 0.000 1.174 252 H CA -0.769 55.319 56.048 0.065 0.000 1.144 252 H CB 2.630 32.434 29.762 0.071 0.000 1.793 252 H HN 0.924 nan 8.280 nan 0.000 0.551 253 K N 3.059 123.086 120.400 -0.622 0.000 2.323 253 K HA 0.205 4.545 4.320 0.035 0.000 0.259 253 K C -1.697 174.653 176.600 -0.417 0.000 0.947 253 K CA -0.628 55.454 56.287 -0.341 0.000 0.819 253 K CB 1.296 33.686 32.500 -0.183 0.000 1.109 253 K HN 0.495 nan 8.250 nan 0.000 0.429 254 D N 4.317 124.681 120.400 -0.059 0.000 2.402 254 D HA 0.308 4.969 4.640 0.035 0.000 0.252 254 D C -0.020 176.347 176.300 0.112 0.000 1.294 254 D CA -0.127 53.902 54.000 0.048 0.000 0.948 254 D CB 0.665 41.603 40.800 0.231 0.000 1.202 254 D HN 0.828 nan 8.370 nan 0.000 0.561 255 R N 1.980 122.489 120.500 0.015 0.000 3.904 255 R HA -0.287 4.074 4.340 0.035 0.000 0.374 255 R C 0.546 176.849 176.300 0.005 0.000 0.252 255 R CA 2.277 58.382 56.100 0.009 0.000 1.215 255 R CB -0.688 29.635 30.300 0.038 0.000 0.955 255 R HN 0.363 nan 8.270 nan 0.000 0.578 256 K N 0.336 120.723 120.400 -0.022 0.000 2.414 256 K HA 0.238 4.579 4.320 0.035 0.000 0.204 256 K C -0.669 175.948 176.600 0.028 0.000 1.026 256 K CA -0.194 55.988 56.287 -0.175 0.000 1.108 256 K CB 0.607 32.709 32.500 -0.662 0.000 0.855 256 K HN 0.112 nan 8.250 nan 0.000 0.517 257 L N 2.069 123.347 121.223 0.091 0.000 2.262 257 L HA 0.380 4.741 4.340 0.035 0.000 0.288 257 L C -1.157 175.810 176.870 0.162 0.000 1.035 257 L CA -0.400 54.493 54.840 0.087 0.000 0.820 257 L CB 0.405 42.440 42.059 -0.040 0.000 1.204 257 L HN -0.053 nan 8.230 nan 0.000 0.424 258 L N 4.859 126.191 121.223 0.182 0.000 2.329 258 L HA 0.841 5.202 4.340 0.035 0.000 0.279 258 L C 0.077 177.062 176.870 0.191 0.000 1.014 258 L CA -0.496 54.440 54.840 0.161 0.000 0.814 258 L CB 1.881 44.012 42.059 0.120 0.000 1.257 258 L HN 0.693 nan 8.230 nan 0.000 0.424 259 T N -1.021 113.648 114.554 0.192 0.000 2.864 259 T HA 0.843 5.214 4.350 0.035 0.000 0.299 259 T C -0.328 174.469 174.700 0.161 0.000 1.166 259 T CA -0.773 61.448 62.100 0.202 0.000 1.007 259 T CB 2.077 71.091 68.868 0.244 0.000 1.219 259 T HN 0.776 nan 8.240 nan 0.000 0.506 260 G N -0.260 108.624 108.800 0.140 0.000 2.574 260 G HA2 0.550 4.531 3.960 0.035 0.000 0.299 260 G HA3 0.550 4.531 3.960 0.035 0.000 0.299 260 G C -0.122 174.840 174.900 0.104 0.000 1.298 260 G CA -0.725 44.442 45.100 0.112 0.000 0.952 260 G HN 0.734 nan 8.290 nan 0.000 0.477 261 D N -1.539 118.920 120.400 0.097 0.000 2.327 261 D HA 0.129 4.790 4.640 0.035 0.000 0.205 261 D C 1.143 177.529 176.300 0.144 0.000 0.989 261 D CA 0.909 54.963 54.000 0.090 0.000 0.873 261 D CB 0.308 41.134 40.800 0.044 0.000 0.955 261 D HN 0.643 nan 8.370 nan 0.000 0.515 262 S N -2.437 113.351 115.700 0.147 0.000 2.655 262 S HA 0.393 4.884 4.470 0.035 0.000 0.266 262 S C -2.582 172.024 174.600 0.010 0.000 1.149 262 S CA -0.982 57.325 58.200 0.178 0.000 0.818 262 S CB 1.288 64.678 63.200 0.317 0.000 1.130 262 S HN -0.251 nan 8.310 nan 0.000 0.476 263 P HA 0.052 nan 4.420 nan 0.000 0.218 263 P C 0.904 178.067 177.300 -0.230 0.000 1.148 263 P CA 1.132 64.000 63.100 -0.387 0.000 0.822 263 P CB -0.235 31.089 31.700 -0.627 0.000 0.784 264 F N -0.492 119.467 119.950 0.014 0.000 2.494 264 F HA -0.029 4.521 4.527 0.037 0.000 0.298 264 F C 2.176 177.986 175.800 0.017 0.000 1.106 264 F CA 0.964 58.982 58.000 0.030 0.000 1.452 264 F CB -1.071 37.957 39.000 0.047 0.000 1.085 264 F HN -0.059 nan 8.300 nan 0.000 0.569 265 A N -0.728 122.182 122.820 0.150 0.000 2.303 265 A HA 0.487 4.828 4.320 0.035 0.000 0.217 265 A C 2.216 179.827 177.584 0.046 0.000 1.205 265 A CA 0.621 52.716 52.037 0.097 0.000 0.875 265 A CB -0.704 18.353 19.000 0.095 0.000 0.910 265 A HN 0.187 nan 8.150 nan 0.000 0.501 266 A N 1.036 123.872 122.820 0.027 0.000 1.892 266 A HA -0.265 4.076 4.320 0.035 0.000 0.218 266 A C 2.031 179.607 177.584 -0.013 0.000 1.188 266 A CA 1.883 53.931 52.037 0.018 0.000 0.631 266 A CB -0.745 18.264 19.000 0.014 0.000 0.822 266 A HN 0.664 nan 8.150 nan 0.000 0.447 267 N N -0.145 118.548 118.700 -0.012 0.000 2.080 267 N HA -0.122 4.639 4.740 0.035 0.000 0.189 267 N C 1.996 177.401 175.510 -0.175 0.000 1.036 267 N CA 1.302 54.313 53.050 -0.066 0.000 0.846 267 N CB -0.214 38.281 38.487 0.013 0.000 1.015 267 N HN 0.385 nan 8.380 nan 0.000 0.423 268 A N 1.222 123.995 122.820 -0.079 0.000 1.978 268 A HA -0.139 4.202 4.320 0.035 0.000 0.220 268 A C 2.078 179.603 177.584 -0.099 0.000 1.170 268 A CA 0.905 52.896 52.037 -0.077 0.000 0.636 268 A CB -0.584 18.409 19.000 -0.011 0.000 0.810 268 A HN 0.387 nan 8.150 nan 0.000 0.448 269 L N -0.138 121.037 121.223 -0.080 0.000 2.072 269 L HA 0.053 4.414 4.340 0.035 0.000 0.205 269 L C 2.386 179.165 176.870 -0.151 0.000 1.079 269 L CA 2.216 57.015 54.840 -0.069 0.000 0.752 269 L CB -1.142 40.910 42.059 -0.011 0.000 0.906 269 L HN 0.281 nan 8.230 nan 0.000 0.436 270 G N -1.018 107.642 108.800 -0.233 0.000 2.408 270 G HA2 -0.241 3.740 3.960 0.035 0.000 0.217 270 G HA3 -0.241 3.740 3.960 0.035 0.000 0.217 270 G C 1.721 176.390 174.900 -0.385 0.000 1.150 270 G CA 0.597 45.518 45.100 -0.299 0.000 0.776 270 G HN 0.357 nan 8.290 nan 0.000 0.542 271 K N -0.674 119.414 120.400 -0.521 0.000 2.097 271 K HA 0.002 4.343 4.320 0.035 0.000 0.206 271 K C 2.349 178.880 176.600 -0.116 0.000 1.049 271 K CA 0.875 56.992 56.287 -0.284 0.000 0.933 271 K CB -0.180 32.199 32.500 -0.202 0.000 0.717 271 K HN 0.291 nan 8.250 nan 0.000 0.442 272 L N 0.469 121.623 121.223 -0.115 0.000 2.068 272 L HA -0.024 4.337 4.340 0.035 0.000 0.204 272 L C 2.164 178.978 176.870 -0.093 0.000 1.076 272 L CA 1.533 56.332 54.840 -0.069 0.000 0.753 272 L CB -0.487 41.545 42.059 -0.044 0.000 0.910 272 L HN 0.066 nan 8.230 nan 0.000 0.439 273 A N -0.266 122.471 122.820 -0.138 0.000 1.908 273 A HA -0.176 4.165 4.320 0.035 0.000 0.218 273 A C 2.421 179.858 177.584 -0.245 0.000 1.181 273 A CA 2.017 53.920 52.037 -0.223 0.000 0.627 273 A CB -1.236 17.610 19.000 -0.257 0.000 0.818 273 A HN 0.578 nan 8.150 nan 0.000 0.445 274 A N -0.813 121.934 122.820 -0.121 0.000 1.841 274 A HA -0.219 4.122 4.320 0.035 0.000 0.216 274 A C 1.971 179.544 177.584 -0.019 0.000 1.199 274 A CA 1.629 53.651 52.037 -0.025 0.000 0.621 274 A CB -0.679 18.373 19.000 0.086 0.000 0.835 274 A HN 0.592 nan 8.150 nan 0.000 0.445 275 Q N -0.882 118.913 119.800 -0.007 0.000 2.452 275 Q HA -0.011 4.350 4.340 0.035 0.000 0.214 275 Q C 0.753 176.755 176.000 0.003 0.000 0.966 275 Q CA 0.292 56.104 55.803 0.015 0.000 0.964 275 Q CB 0.174 28.926 28.738 0.023 0.000 0.992 275 Q HN 0.594 nan 8.270 nan 0.000 0.517 276 E N -1.064 119.104 120.200 -0.054 0.000 2.399 276 E HA 0.102 4.473 4.350 0.035 0.000 0.206 276 E C 1.368 177.910 176.600 -0.097 0.000 0.812 276 E CA 0.388 56.775 56.400 -0.023 0.000 1.138 276 E CB 0.212 29.914 29.700 0.002 0.000 1.140 276 E HN 0.365 nan 8.360 nan 0.000 0.536 277 M N 0.516 119.867 119.600 -0.415 0.000 2.447 277 M HA 0.084 4.585 4.480 0.035 0.000 0.264 277 M C 2.134 178.499 176.300 0.108 0.000 1.095 277 M CA 0.679 55.678 55.300 -0.503 0.000 1.125 277 M CB 0.138 32.137 32.600 -1.002 0.000 1.389 277 M HN 0.001 nan 8.290 nan 0.000 0.459 278 L N -0.274 121.020 121.223 0.119 0.000 2.068 278 L HA -0.030 4.331 4.340 0.035 0.000 0.204 278 L C 2.707 179.690 176.870 0.188 0.000 1.076 278 L CA 0.981 55.942 54.840 0.202 0.000 0.753 278 L CB -0.447 41.699 42.059 0.146 0.000 0.910 278 L HN 0.249 nan 8.230 nan 0.000 0.439 279 A N -0.529 122.372 122.820 0.136 0.000 2.066 279 A HA -0.021 4.320 4.320 0.035 0.000 0.218 279 A C 2.366 180.031 177.584 0.135 0.000 1.157 279 A CA 1.301 53.410 52.037 0.119 0.000 0.670 279 A CB -0.470 18.583 19.000 0.088 0.000 0.804 279 A HN 0.406 nan 8.150 nan 0.000 0.453 280 A N -1.690 121.241 122.820 0.185 0.000 1.929 280 A HA 0.026 4.367 4.320 0.035 0.000 0.216 280 A C 1.822 179.440 177.584 0.057 0.000 1.176 280 A CA 1.097 53.230 52.037 0.161 0.000 0.628 280 A CB -0.561 18.657 19.000 0.364 0.000 0.816 280 A HN 0.544 nan 8.150 nan 0.000 0.444 281 Y N -0.389 119.993 120.300 0.136 0.000 2.490 281 Y HA 0.455 5.026 4.550 0.034 0.000 0.281 281 Y C 1.452 177.429 175.900 0.128 0.000 1.174 281 Y CA -0.005 58.172 58.100 0.129 0.000 1.295 281 Y CB -0.069 38.451 38.460 0.100 0.000 1.062 281 Y HN 0.372 nan 8.280 nan 0.000 0.522 282 A N 0.000 122.944 122.820 0.206 0.000 2.254 282 A HA 0.000 4.341 4.320 0.035 0.000 0.244 282 A CA 0.000 52.122 52.037 0.142 0.000 0.836 282 A CB 0.000 19.072 19.000 0.121 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486