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 3mk3_1_V DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.009 123.708 118.700 -0.001 0.000 2.524 2 N HA 0.787 5.527 4.740 -0.000 0.000 0.283 2 N C -1.312 174.198 175.510 -0.001 0.000 1.142 2 N CA -0.659 52.391 53.050 -0.001 0.000 0.984 2 N CB 1.503 39.990 38.487 -0.001 0.000 1.155 2 N HN 0.638 nan 8.380 nan 0.000 0.467 3 I N 1.005 121.575 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.667 175.450 176.117 -0.000 0.000 1.089 3 I CA -1.031 60.269 61.300 -0.000 0.000 1.041 3 I CB 2.159 40.158 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.223 125.793 120.570 -0.000 0.000 2.382 4 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 4 I C -0.617 175.500 176.117 0.000 0.000 1.007 4 I CA -0.690 60.610 61.300 0.000 0.000 1.142 4 I CB 1.096 39.096 38.000 0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.611 126.011 120.400 0.000 0.000 2.274 5 K HA 0.758 5.078 4.320 -0.000 0.000 0.262 5 K C -0.448 176.153 176.600 0.001 0.000 0.961 5 K CA -0.521 55.766 56.287 0.001 0.000 0.833 5 K CB 2.779 35.279 32.500 0.001 0.000 1.102 5 K HN 0.638 nan 8.250 nan 0.000 0.436 6 A N 2.828 125.649 122.820 0.001 0.000 2.256 6 A HA 0.338 4.658 4.320 -0.000 0.000 0.318 6 A C -0.350 177.235 177.584 0.002 0.000 1.103 6 A CA -0.679 51.359 52.037 0.002 0.000 0.860 6 A CB 0.630 19.631 19.000 0.002 0.000 1.182 6 A HN 0.875 nan 8.150 nan 0.000 0.501 7 N N -0.704 117.997 118.700 0.002 0.000 2.404 7 N HA 0.356 5.096 4.740 -0.000 0.000 0.297 7 N C 0.684 176.195 175.510 0.002 0.000 1.163 7 N CA -0.071 52.980 53.050 0.002 0.000 0.864 7 N CB 1.953 40.441 38.487 0.001 0.000 1.247 7 N HN 0.473 nan 8.380 nan 0.000 0.510 8 V N -0.540 119.375 119.914 0.001 0.000 3.235 8 V HA 0.332 4.452 4.120 -0.000 0.000 0.259 8 V C 0.934 177.029 176.094 0.001 0.000 1.133 8 V CA 0.273 62.574 62.300 0.001 0.000 1.128 8 V CB -0.828 30.995 31.823 -0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.681 123.502 122.820 0.001 0.000 2.450 9 A HA 0.771 5.091 4.320 -0.000 0.000 0.255 9 A C 0.420 178.006 177.584 0.003 0.000 1.096 9 A CA 0.479 52.517 52.037 0.002 0.000 0.778 9 A CB 0.011 19.012 19.000 0.001 0.000 1.031 9 A HN 1.729 nan 8.150 nan 0.000 0.494 10 A N 4.675 127.498 122.820 0.004 0.000 2.913 10 A HA 0.572 4.892 4.320 -0.000 0.000 0.284 10 A C -2.104 175.484 177.584 0.007 0.000 1.273 10 A CA -0.466 51.575 52.037 0.005 0.000 0.899 10 A CB 0.560 19.563 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.045 nan 4.420 nan 0.000 0.218 11 P C 0.256 177.561 177.300 0.008 0.000 1.152 11 P CA 1.103 64.207 63.100 0.006 0.000 0.826 11 P CB 0.237 31.939 31.700 0.004 0.000 0.790 12 D N 0.062 120.466 120.400 0.006 0.000 2.332 12 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 12 D C 0.810 177.115 176.300 0.009 0.000 1.136 12 D CA 0.248 54.251 54.000 0.006 0.000 0.884 12 D CB -0.183 40.618 40.800 0.002 0.000 0.906 12 D HN 0.171 nan 8.370 nan 0.000 0.520 13 A N 0.293 123.121 122.820 0.014 0.000 2.293 13 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 13 A C 0.581 178.187 177.584 0.036 0.000 1.119 13 A CA -0.523 51.528 52.037 0.023 0.000 0.823 13 A CB 0.636 19.651 19.000 0.024 0.000 1.097 13 A HN 0.203 nan 8.150 nan 0.000 0.491 14 R N 0.913 121.447 120.500 0.057 0.000 2.360 14 R HA 0.637 4.977 4.340 -0.000 0.000 0.318 14 R C -1.263 175.155 176.300 0.197 0.000 0.950 14 R CA -0.432 55.733 56.100 0.107 0.000 0.837 14 R CB 0.789 31.128 30.300 0.065 0.000 1.165 14 R HN 0.950 nan 8.270 nan 0.000 0.458 15 V N 1.310 121.322 119.914 0.162 0.000 2.555 15 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 15 V C 0.188 176.249 176.094 -0.055 0.000 1.038 15 V CA -0.977 61.368 62.300 0.076 0.000 0.887 15 V CB 1.884 33.714 31.823 0.010 0.000 0.991 15 V HN 1.115 nan 8.190 nan 0.000 0.434 16 A N 5.557 128.211 122.820 -0.277 0.000 2.304 16 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 16 A C -0.714 176.691 177.584 -0.298 0.000 1.195 16 A CA -0.509 51.228 52.037 -0.500 0.000 0.826 16 A CB 0.590 18.959 19.000 -1.053 0.000 1.184 16 A HN 0.765 nan 8.150 nan 0.000 0.496 17 I N 2.394 122.805 120.570 -0.264 0.000 2.354 17 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 17 I C 0.179 176.131 176.117 -0.276 0.000 0.989 17 I CA -0.331 60.825 61.300 -0.240 0.000 1.188 17 I CB 2.179 40.041 38.000 -0.229 0.000 1.342 17 I HN 0.719 nan 8.210 nan 0.000 0.457 18 T N 5.013 119.419 114.554 -0.247 0.000 2.758 18 T HA 0.671 5.021 4.350 -0.000 0.000 0.285 18 T C -0.382 174.154 174.700 -0.272 0.000 0.981 18 T CA -0.587 61.370 62.100 -0.239 0.000 0.965 18 T CB 1.357 70.127 68.868 -0.163 0.000 0.927 18 T HN 0.299 nan 8.240 nan 0.000 0.448 19 I N 2.168 122.516 120.570 -0.370 0.000 2.569 19 I HA 0.589 4.759 4.170 -0.000 0.000 0.296 19 I C 0.232 176.264 176.117 -0.142 0.000 1.028 19 I CA -1.429 59.645 61.300 -0.377 0.000 1.082 19 I CB 2.054 39.567 38.000 -0.812 0.000 1.264 19 I HN 0.874 nan 8.210 nan 0.000 0.429 20 A N 5.784 128.596 122.820 -0.012 0.000 2.328 20 A HA 0.349 4.669 4.320 -0.000 0.000 0.284 20 A C 1.123 178.897 177.584 0.317 0.000 1.160 20 A CA -0.559 51.570 52.037 0.153 0.000 0.818 20 A CB 0.385 19.459 19.000 0.124 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.477 123.234 120.500 0.429 0.000 2.153 21 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 21 R C 0.093 176.612 176.300 0.364 0.000 1.072 21 R CA 0.195 56.563 56.100 0.446 0.000 0.990 21 R CB -0.172 30.296 30.300 0.280 0.000 0.889 21 R HN 0.459 nan 8.270 nan 0.000 0.452 22 F N 3.862 123.904 119.950 0.153 0.000 2.602 22 F HA 0.032 4.559 4.527 -0.000 0.000 0.385 22 F C 0.097 175.975 175.800 0.130 0.000 1.063 22 F CA 0.122 58.195 58.000 0.122 0.000 1.233 22 F CB -0.131 38.936 39.000 0.112 0.000 1.067 22 F HN 0.303 nan 8.300 nan 0.000 0.564 23 N N 2.545 121.598 118.700 0.589 0.000 2.882 23 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 23 N C 1.393 177.062 175.510 0.265 0.000 1.079 23 N CA 1.194 54.401 53.050 0.262 0.000 0.800 23 N CB -1.339 37.156 38.487 0.013 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.768 119.212 119.800 0.299 0.000 2.234 24 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 24 Q C 1.790 177.929 176.000 0.231 0.000 0.980 24 Q CA 1.490 57.458 55.803 0.275 0.000 0.869 24 Q CB -0.521 28.365 28.738 0.248 0.000 0.912 24 Q HN 0.464 nan 8.270 nan 0.000 0.436 25 F N 0.927 120.942 119.950 0.108 0.000 2.184 25 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 25 F C 1.546 177.386 175.800 0.066 0.000 1.076 25 F CA 1.615 59.661 58.000 0.076 0.000 1.295 25 F CB 0.057 39.096 39.000 0.065 0.000 1.026 25 F HN 0.113 nan 8.300 nan 0.000 0.494 26 I N -0.709 120.029 120.570 0.280 0.000 2.729 26 I HA -0.160 4.010 4.170 -0.000 0.000 0.256 26 I C 1.851 178.012 176.117 0.073 0.000 1.115 26 I CA 0.357 61.758 61.300 0.168 0.000 1.446 26 I CB -0.444 37.663 38.000 0.179 0.000 1.176 26 I HN -0.044 nan 8.210 nan 0.000 0.446 27 N N 1.138 119.898 118.700 0.100 0.000 2.272 27 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 27 N C 1.268 176.816 175.510 0.063 0.000 1.014 27 N CA 1.262 54.352 53.050 0.067 0.000 0.870 27 N CB -0.428 38.125 38.487 0.110 0.000 0.975 27 N HN 0.322 nan 8.380 nan 0.000 0.433 28 D N 0.069 120.526 120.400 0.095 0.000 2.104 28 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 28 D C 1.877 178.183 176.300 0.010 0.000 0.994 28 D CA 0.916 54.968 54.000 0.087 0.000 0.830 28 D CB -0.340 40.481 40.800 0.034 0.000 0.959 28 D HN 0.116 nan 8.370 nan 0.000 0.452 29 S N -0.360 115.320 115.700 -0.033 0.000 2.383 29 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 29 S C 1.917 176.500 174.600 -0.029 0.000 1.026 29 S CA 0.240 58.416 58.200 -0.040 0.000 0.981 29 S CB -0.224 62.944 63.200 -0.053 0.000 0.818 29 S HN 0.033 nan 8.310 nan 0.000 0.472 30 L N 1.420 122.627 121.223 -0.027 0.000 2.013 30 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 30 L C 2.217 179.050 176.870 -0.061 0.000 1.073 30 L CA 1.516 56.330 54.840 -0.044 0.000 0.753 30 L CB -1.061 40.967 42.059 -0.051 0.000 0.890 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 L N -0.444 120.741 121.223 -0.064 0.000 1.948 31 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 31 L C 2.195 179.035 176.870 -0.050 0.000 1.074 31 L CA 1.924 56.714 54.840 -0.083 0.000 0.753 31 L CB -1.298 40.713 42.059 -0.080 0.000 0.888 31 L HN 0.304 nan 8.230 nan 0.000 0.432 32 D N -0.169 120.217 120.400 -0.024 0.000 2.242 32 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 32 D C 2.033 178.319 176.300 -0.024 0.000 1.012 32 D CA 1.707 55.697 54.000 -0.017 0.000 0.875 32 D CB -0.831 39.960 40.800 -0.015 0.000 0.922 32 D HN 0.579 nan 8.370 nan 0.000 0.448 33 G N 0.500 109.283 108.800 -0.029 0.000 2.421 33 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 33 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 33 G C 1.744 176.625 174.900 -0.031 0.000 1.171 33 G CA 1.755 46.839 45.100 -0.027 0.000 0.775 33 G HN 0.469 nan 8.290 nan 0.000 0.543 34 A N 0.234 123.028 122.820 -0.044 0.000 1.858 34 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 34 A C 2.652 180.210 177.584 -0.043 0.000 1.190 34 A CA 2.316 54.323 52.037 -0.051 0.000 0.617 34 A CB -0.872 18.082 19.000 -0.076 0.000 0.827 34 A HN 0.363 nan 8.150 nan 0.000 0.443 35 V N 0.782 120.670 119.914 -0.044 0.000 2.231 35 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 35 V C 2.336 178.418 176.094 -0.020 0.000 1.054 35 V CA 2.713 64.993 62.300 -0.032 0.000 1.015 35 V CB -1.274 30.534 31.823 -0.024 0.000 0.638 35 V HN 0.772 nan 8.190 nan 0.000 0.444 36 D N 0.459 120.849 120.400 -0.017 0.000 2.126 36 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 36 D C 2.068 178.361 176.300 -0.012 0.000 1.001 36 D CA 2.034 56.027 54.000 -0.012 0.000 0.841 36 D CB -0.293 40.500 40.800 -0.011 0.000 0.949 36 D HN 0.409 nan 8.370 nan 0.000 0.446 37 A N 0.310 123.120 122.820 -0.016 0.000 1.859 37 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 37 A C 2.477 180.054 177.584 -0.012 0.000 1.209 37 A CA 1.961 53.989 52.037 -0.014 0.000 0.639 37 A CB -1.287 17.702 19.000 -0.018 0.000 0.835 37 A HN 0.429 nan 8.150 nan 0.000 0.450 38 L N -0.650 120.563 121.223 -0.016 0.000 1.976 38 L HA -0.293 4.047 4.340 -0.000 0.000 0.223 38 L C 3.148 180.014 176.870 -0.006 0.000 1.081 38 L CA 2.566 57.399 54.840 -0.012 0.000 0.784 38 L CB -1.199 40.849 42.059 -0.017 0.000 0.896 38 L HN 0.770 nan 8.230 nan 0.000 0.438 39 T N -1.967 112.584 114.554 -0.006 0.000 2.612 39 T HA -0.282 4.068 4.350 -0.000 0.000 0.259 39 T C 1.943 176.642 174.700 -0.001 0.000 1.065 39 T CA 1.281 63.380 62.100 -0.002 0.000 1.167 39 T CB -0.539 68.329 68.868 -0.001 0.000 0.863 39 T HN 0.265 nan 8.240 nan 0.000 0.407 40 R N 0.401 120.899 120.500 -0.002 0.000 2.103 40 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 40 R C 2.273 178.572 176.300 -0.002 0.000 1.142 40 R CA 1.771 57.870 56.100 -0.002 0.000 0.960 40 R CB -0.294 30.005 30.300 -0.003 0.000 0.858 40 R HN 0.467 nan 8.270 nan 0.000 0.439 41 I N -0.670 119.899 120.570 -0.003 0.000 2.685 41 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 41 I C 2.211 178.327 176.117 -0.001 0.000 1.102 41 I CA 1.318 62.617 61.300 -0.002 0.000 1.442 41 I CB -1.159 36.838 38.000 -0.004 0.000 1.194 41 I HN 0.363 nan 8.210 nan 0.000 0.448 42 G N -0.355 108.444 108.800 -0.002 0.000 3.088 42 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.212 42 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.212 42 G C 0.789 175.689 174.900 0.001 0.000 1.173 42 G CA 0.070 45.170 45.100 -0.000 0.000 0.779 42 G HN 0.356 nan 8.290 nan 0.000 0.540 43 Q N -1.462 118.338 119.800 0.001 0.000 2.452 43 Q HA -0.169 4.171 4.340 -0.000 0.000 0.248 43 Q C 0.444 176.447 176.000 0.004 0.000 0.874 43 Q CA 0.405 56.209 55.803 0.003 0.000 1.208 43 Q CB -2.178 26.562 28.738 0.003 0.000 1.569 43 Q HN 0.282 nan 8.270 nan 0.000 0.579 44 V N 1.274 121.191 119.914 0.005 0.000 2.585 44 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 44 V C 0.894 176.993 176.094 0.009 0.000 1.035 44 V CA -0.109 62.196 62.300 0.008 0.000 1.084 44 V CB 1.167 32.995 31.823 0.008 0.000 0.953 44 V HN 0.033 nan 8.190 nan 0.000 0.483 45 K N 4.674 125.081 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 -0.000 0.000 0.284 45 K C 1.001 177.610 176.600 0.016 0.000 1.044 45 K CA -0.119 56.176 56.287 0.012 0.000 0.974 45 K CB 0.677 33.184 32.500 0.011 0.000 0.962 45 K HN 0.850 nan 8.250 nan 0.000 0.474 46 D N 1.932 122.340 120.400 0.014 0.000 2.338 46 D HA -0.116 4.524 4.640 -0.000 0.000 0.239 46 D C 0.019 176.332 176.300 0.023 0.000 1.095 46 D CA 0.232 54.242 54.000 0.016 0.000 0.888 46 D CB 0.019 40.827 40.800 0.012 0.000 0.899 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 D N -1.103 119.312 120.400 0.025 0.000 2.369 47 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 47 D C 1.042 177.367 176.300 0.042 0.000 1.077 47 D CA -0.324 53.694 54.000 0.031 0.000 0.842 47 D CB -0.031 40.784 40.800 0.024 0.000 0.947 47 D HN -0.116 nan 8.370 nan 0.000 0.509 48 N N 0.314 119.040 118.700 0.044 0.000 2.299 48 N HA 0.165 4.905 4.740 -0.000 0.000 0.187 48 N C -0.103 175.462 175.510 0.092 0.000 1.099 48 N CA 0.060 53.149 53.050 0.065 0.000 0.867 48 N CB 1.138 39.653 38.487 0.047 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.464 122.070 120.570 0.059 0.000 2.325 49 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 49 I C 0.379 176.517 176.117 0.036 0.000 1.019 49 I CA -0.241 61.080 61.300 0.034 0.000 1.302 49 I CB 1.259 39.263 38.000 0.006 0.000 1.401 49 I HN -0.109 nan 8.210 nan 0.000 0.485 50 T N 4.341 118.901 114.554 0.010 0.000 2.863 50 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 50 T C -0.813 173.820 174.700 -0.111 0.000 1.009 50 T CA -0.633 61.462 62.100 -0.009 0.000 0.989 50 T CB 1.812 70.728 68.868 0.079 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 4.077 123.941 119.914 -0.084 0.000 2.444 51 V HA 0.559 4.679 4.120 -0.000 0.000 0.294 51 V C -0.526 175.479 176.094 -0.148 0.000 1.022 51 V CA -0.708 61.493 62.300 -0.164 0.000 0.850 51 V CB 1.785 33.519 31.823 -0.148 0.000 0.992 51 V HN 0.909 nan 8.190 nan 0.000 0.426 52 V N 4.295 124.076 119.914 -0.223 0.000 2.350 52 V HA 0.382 4.502 4.120 -0.000 0.000 0.285 52 V C -0.868 175.138 176.094 -0.146 0.000 1.014 52 V CA -0.794 61.438 62.300 -0.113 0.000 0.831 52 V CB 1.342 33.114 31.823 -0.085 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.140 126.433 121.300 -0.012 0.000 2.388 53 W HA 0.540 5.200 4.660 -0.000 0.000 0.308 53 W C 0.275 176.800 176.519 0.009 0.000 1.263 53 W CA -0.455 56.890 57.345 0.001 0.000 1.286 53 W CB 1.079 30.544 29.460 0.008 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.120 123.147 119.914 0.188 0.000 2.834 54 V HA 0.528 4.648 4.120 -0.000 0.000 0.313 54 V C -1.504 174.707 176.094 0.194 0.000 1.060 54 V CA -2.344 60.047 62.300 0.152 0.000 0.989 54 V CB 1.628 33.502 31.823 0.084 0.000 1.041 54 V HN 0.295 nan 8.190 nan 0.000 0.459 55 P HA 0.059 nan 4.420 nan 0.000 0.210 55 P C 0.754 178.190 177.300 0.226 0.000 1.191 55 P CA 1.595 64.796 63.100 0.169 0.000 0.917 55 P CB -0.032 31.740 31.700 0.120 0.000 0.778 56 G N -1.797 107.141 108.800 0.230 0.000 2.491 56 G HA2 0.436 4.396 3.960 -0.000 0.000 0.327 56 G HA3 0.436 4.396 3.960 -0.000 0.000 0.327 56 G C 0.974 176.004 174.900 0.216 0.000 1.189 56 G CA 0.140 45.417 45.100 0.296 0.000 0.956 56 G HN 0.215 nan 8.290 nan 0.000 0.491 57 A N -0.573 122.360 122.820 0.187 0.000 2.066 57 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 57 A C 1.876 179.533 177.584 0.123 0.000 1.157 57 A CA 1.217 53.314 52.037 0.099 0.000 0.670 57 A CB -0.579 18.442 19.000 0.035 0.000 0.804 57 A HN 0.735 nan 8.150 nan 0.000 0.453 58 Y N 1.554 121.880 120.300 0.044 0.000 2.333 58 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 58 Y C 1.940 177.861 175.900 0.035 0.000 1.144 58 Y CA 1.860 59.979 58.100 0.032 0.000 1.228 58 Y CB 0.131 38.621 38.460 0.050 0.000 0.985 58 Y HN 0.438 nan 8.280 nan 0.000 0.542 59 E N -0.132 120.097 120.200 0.049 0.000 2.299 59 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 59 E C 2.346 178.911 176.600 -0.058 0.000 0.998 59 E CA 0.476 56.860 56.400 -0.027 0.000 0.851 59 E CB -0.573 29.162 29.700 0.059 0.000 0.795 59 E HN 0.510 nan 8.360 nan 0.000 0.492 60 L N 1.052 122.251 121.223 -0.041 0.000 2.034 60 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 60 L C -0.446 176.384 176.870 -0.066 0.000 1.077 60 L CA 1.967 56.774 54.840 -0.054 0.000 0.769 60 L CB -1.969 40.057 42.059 -0.055 0.000 0.890 60 L HN 0.147 nan 8.230 nan 0.000 0.435 61 P HA -0.219 nan 4.420 nan 0.000 0.208 61 P C 2.001 179.259 177.300 -0.070 0.000 1.195 61 P CA 1.232 64.286 63.100 -0.078 0.000 0.927 61 P CB -0.043 31.588 31.700 -0.115 0.000 0.778 62 L N -0.946 120.225 121.223 -0.087 0.000 2.030 62 L HA -0.344 3.996 4.340 -0.000 0.000 0.222 62 L C 2.227 179.077 176.870 -0.035 0.000 1.082 62 L CA 2.526 57.332 54.840 -0.057 0.000 0.785 62 L CB -1.161 40.864 42.059 -0.057 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.657 122.141 122.820 -0.036 0.000 1.865 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 63 A C 2.303 179.863 177.584 -0.041 0.000 1.191 63 A CA 2.779 54.798 52.037 -0.030 0.000 0.623 63 A CB -1.115 17.866 19.000 -0.032 0.000 0.826 63 A HN 0.641 nan 8.150 nan 0.000 0.444 64 T N -2.113 112.410 114.554 -0.052 0.000 2.951 64 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 64 T C 1.714 176.398 174.700 -0.026 0.000 1.073 64 T CA 1.555 63.622 62.100 -0.055 0.000 1.134 64 T CB -0.293 68.540 68.868 -0.059 0.000 0.884 64 T HN 0.627 nan 8.240 nan 0.000 0.479 65 E N 1.341 121.529 120.200 -0.021 0.000 2.023 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 65 E C 2.529 179.134 176.600 0.009 0.000 1.003 65 E CA 1.259 57.655 56.400 -0.007 0.000 0.809 65 E CB -0.642 29.049 29.700 -0.014 0.000 0.755 65 E HN 0.625 nan 8.360 nan 0.000 0.449 66 A N 1.449 124.274 122.820 0.009 0.000 1.896 66 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 66 A C 2.305 179.924 177.584 0.060 0.000 1.206 66 A CA 2.044 54.098 52.037 0.028 0.000 0.647 66 A CB -1.099 17.916 19.000 0.025 0.000 0.828 66 A HN 0.390 nan 8.150 nan 0.000 0.455 67 L N -1.245 120.013 121.223 0.059 0.000 2.042 67 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 67 L C 3.082 180.068 176.870 0.194 0.000 1.076 67 L CA 1.282 56.204 54.840 0.137 0.000 0.749 67 L CB -0.718 41.313 42.059 -0.046 0.000 0.893 67 L HN 0.502 nan 8.230 nan 0.000 0.432 68 A N -0.241 122.635 122.820 0.094 0.000 1.897 68 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 68 A C 2.313 179.937 177.584 0.065 0.000 1.181 68 A CA 1.036 53.123 52.037 0.084 0.000 0.620 68 A CB -0.219 18.806 19.000 0.041 0.000 0.821 68 A HN 0.192 nan 8.150 nan 0.000 0.443 69 K N 0.382 120.810 120.400 0.047 0.000 2.147 69 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 69 K C 2.243 178.862 176.600 0.031 0.000 1.049 69 K CA 1.358 57.663 56.287 0.031 0.000 0.936 69 K CB -0.646 31.868 32.500 0.023 0.000 0.722 69 K HN 0.518 nan 8.250 nan 0.000 0.446 70 S N 0.114 115.845 115.700 0.051 0.000 2.419 70 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 70 S C 1.647 176.243 174.600 -0.008 0.000 1.019 70 S CA 1.893 60.113 58.200 0.033 0.000 0.982 70 S CB -0.421 62.823 63.200 0.074 0.000 0.789 70 S HN 0.543 nan 8.310 nan 0.000 0.490 71 G N 0.116 108.921 108.800 0.009 0.000 2.228 71 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.270 71 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.270 71 G C 1.047 175.891 174.900 -0.094 0.000 0.976 71 G CA 1.276 46.364 45.100 -0.021 0.000 0.636 71 G HN 1.137 nan 8.290 nan 0.000 0.542 72 K N -1.113 119.160 120.400 -0.212 0.000 2.283 72 K HA 0.329 4.649 4.320 -0.000 0.000 0.202 72 K C 0.850 177.098 176.600 -0.586 0.000 1.048 72 K CA 1.568 57.571 56.287 -0.473 0.000 0.948 72 K CB -0.314 31.745 32.500 -0.735 0.000 0.742 72 K HN 0.733 nan 8.250 nan 0.000 0.458 73 Y N -0.374 119.922 120.300 -0.008 0.000 2.468 73 Y HA 0.326 4.876 4.550 0.000 0.000 0.342 73 Y C 0.716 176.610 175.900 -0.010 0.000 1.021 73 Y CA -1.490 56.604 58.100 -0.010 0.000 1.079 73 Y CB 2.132 40.584 38.460 -0.014 0.000 1.226 73 Y HN 0.034 nan 8.280 nan 0.000 0.460 74 D N 1.174 121.662 120.400 0.146 0.000 2.323 74 D HA 0.287 4.927 4.640 -0.000 0.000 0.209 74 D C 0.051 176.391 176.300 0.066 0.000 0.973 74 D CA 0.777 54.822 54.000 0.076 0.000 0.874 74 D CB 0.529 41.359 40.800 0.050 0.000 0.930 74 D HN 0.539 nan 8.370 nan 0.000 0.521 75 A N -0.090 122.778 122.820 0.079 0.000 2.590 75 A HA 0.452 4.772 4.320 -0.000 0.000 0.294 75 A C -1.566 176.017 177.584 -0.002 0.000 1.046 75 A CA -0.615 51.442 52.037 0.033 0.000 0.684 75 A CB 1.208 20.218 19.000 0.017 0.000 1.279 75 A HN -0.110 nan 8.150 nan 0.000 0.415 76 V N 1.288 121.183 119.914 -0.032 0.000 2.487 76 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 76 V C -0.308 175.741 176.094 -0.075 0.000 1.028 76 V CA -0.662 61.585 62.300 -0.088 0.000 0.860 76 V CB 1.650 33.415 31.823 -0.097 0.000 0.991 76 V HN 0.780 nan 8.190 nan 0.000 0.427 77 V N 4.125 123.977 119.914 -0.102 0.000 2.383 77 V HA 0.657 4.777 4.120 -0.000 0.000 0.275 77 V C 0.580 176.596 176.094 -0.131 0.000 1.036 77 V CA -0.361 61.880 62.300 -0.098 0.000 0.889 77 V CB 1.444 33.208 31.823 -0.099 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.634 129.380 122.820 -0.123 0.000 2.249 78 A HA 0.776 5.096 4.320 -0.000 0.000 0.314 78 A C -0.909 176.551 177.584 -0.205 0.000 1.290 78 A CA -0.372 51.572 52.037 -0.154 0.000 0.893 78 A CB 0.258 19.186 19.000 -0.120 0.000 1.165 78 A HN 0.607 nan 8.150 nan 0.000 0.530 79 L N 2.323 123.423 121.223 -0.206 0.000 2.322 79 L HA 0.875 5.215 4.340 -0.000 0.000 0.281 79 L C 0.572 177.335 176.870 -0.179 0.000 1.014 79 L CA 0.165 54.882 54.840 -0.204 0.000 0.815 79 L CB 1.530 43.468 42.059 -0.201 0.000 1.247 79 L HN 0.953 nan 8.230 nan 0.000 0.421 80 G N 1.002 109.699 108.800 -0.170 0.000 2.466 80 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 80 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 80 G C -1.595 173.241 174.900 -0.106 0.000 1.460 80 G CA -0.438 44.595 45.100 -0.112 0.000 0.791 80 G HN 0.373 nan 8.290 nan 0.000 0.505 81 T N -0.158 114.358 114.554 -0.063 0.000 2.861 81 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 81 T C -0.876 173.782 174.700 -0.070 0.000 1.003 81 T CA -0.348 61.721 62.100 -0.053 0.000 0.977 81 T CB 1.800 70.657 68.868 -0.019 0.000 0.996 81 T HN 0.683 nan 8.240 nan 0.000 0.448 82 V N 5.010 124.912 119.914 -0.021 0.000 2.419 82 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 82 V C -0.413 175.787 176.094 0.178 0.000 1.017 82 V CA -0.725 61.584 62.300 0.016 0.000 0.844 82 V CB 1.118 32.922 31.823 -0.032 0.000 1.011 82 V HN 0.782 nan 8.190 nan 0.000 0.429 83 I N 3.909 124.545 120.570 0.111 0.000 2.385 83 I HA 0.488 4.658 4.170 -0.000 0.000 0.294 83 I C 0.690 176.873 176.117 0.110 0.000 0.988 83 I CA -0.622 60.735 61.300 0.095 0.000 1.265 83 I CB 1.429 39.429 38.000 0.000 0.000 1.388 83 I HN 0.568 nan 8.210 nan 0.000 0.480 84 R N 4.032 124.432 120.500 -0.166 0.000 2.522 84 R HA 0.305 4.645 4.340 -0.000 0.000 0.284 84 R C 0.192 176.409 176.300 -0.139 0.000 1.032 84 R CA 0.201 56.047 56.100 -0.423 0.000 1.049 84 R CB 0.601 30.345 30.300 -0.927 0.000 0.956 84 R HN 0.880 nan 8.270 nan 0.000 0.422 85 G N 1.447 110.233 108.800 -0.024 0.000 2.857 85 G HA2 0.316 4.276 3.960 -0.000 0.000 0.217 85 G HA3 0.316 4.276 3.960 -0.000 0.000 0.217 85 G C 0.578 175.474 174.900 -0.005 0.000 1.357 85 G CA -0.277 44.829 45.100 0.009 0.000 1.033 85 G HN 0.677 nan 8.290 nan 0.000 0.571 86 G N -1.137 107.672 108.800 0.016 0.000 2.511 86 G HA2 0.262 4.222 3.960 -0.000 0.000 0.217 86 G HA3 0.262 4.222 3.960 -0.000 0.000 0.217 86 G C 0.969 175.887 174.900 0.030 0.000 1.133 86 G CA 1.699 46.805 45.100 0.011 0.000 0.792 86 G HN 0.957 nan 8.290 nan 0.000 0.539 87 T N -3.752 110.841 114.554 0.065 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.038 175.818 174.700 0.133 0.000 1.028 87 T CA 0.075 62.232 62.100 0.096 0.000 1.005 87 T CB 1.960 70.896 68.868 0.113 0.000 1.157 87 T HN 0.193 nan 8.240 nan 0.000 0.550 88 A N -0.481 122.424 122.820 0.143 0.000 2.276 88 A HA 0.091 4.411 4.320 -0.000 0.000 0.212 88 A C 1.812 179.478 177.584 0.136 0.000 1.230 88 A CA 0.267 52.369 52.037 0.107 0.000 0.844 88 A CB -1.443 17.589 19.000 0.052 0.000 0.860 88 A HN 1.050 nan 8.150 nan 0.000 0.486 89 H N -0.723 118.440 119.070 0.154 0.000 2.387 89 H HA -0.236 4.320 4.556 -0.000 0.000 0.299 89 H C 1.732 177.130 175.328 0.117 0.000 1.099 89 H CA 2.175 58.328 56.048 0.175 0.000 1.315 89 H CB -0.231 29.610 29.762 0.132 0.000 1.380 89 H HN 0.626 nan 8.280 nan 0.000 0.513 90 F N 1.893 121.850 119.950 0.013 0.000 2.115 90 F HA -0.251 4.276 4.527 0.000 0.000 0.300 90 F C 2.428 178.139 175.800 -0.147 0.000 1.092 90 F CA 2.119 60.083 58.000 -0.060 0.000 1.245 90 F CB -0.285 38.697 39.000 -0.029 0.000 0.995 90 F HN 0.151 nan 8.300 nan 0.000 0.481 91 E N -0.459 119.600 120.200 -0.235 0.000 2.051 91 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 91 E C 1.957 178.248 176.600 -0.516 0.000 0.991 91 E CA 2.127 58.241 56.400 -0.476 0.000 0.799 91 E CB -0.504 28.841 29.700 -0.592 0.000 0.748 91 E HN 0.624 nan 8.360 nan 0.000 0.449 92 Y N -1.054 119.133 120.300 -0.188 0.000 2.365 92 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 92 Y C 2.105 177.902 175.900 -0.172 0.000 1.119 92 Y CA 0.404 58.409 58.100 -0.158 0.000 1.203 92 Y CB -0.503 37.868 38.460 -0.148 0.000 1.026 92 Y HN -0.072 nan 8.280 nan 0.000 0.549 93 V N 0.134 119.933 119.914 -0.192 0.000 2.216 93 V HA -0.317 3.803 4.120 -0.000 0.000 0.243 93 V C 2.587 178.645 176.094 -0.060 0.000 1.044 93 V CA 1.998 64.226 62.300 -0.120 0.000 0.995 93 V CB -1.444 30.234 31.823 -0.241 0.000 0.633 93 V HN 0.398 nan 8.190 nan 0.000 0.446 94 A N 0.370 123.033 122.820 -0.263 0.000 1.978 94 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 94 A C 2.314 179.838 177.584 -0.100 0.000 1.170 94 A CA 2.172 54.073 52.037 -0.227 0.000 0.636 94 A CB -1.225 17.453 19.000 -0.536 0.000 0.810 94 A HN 0.582 nan 8.150 nan 0.000 0.448 95 G N -0.633 108.095 108.800 -0.120 0.000 2.454 95 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 95 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 95 G C 1.532 176.447 174.900 0.024 0.000 1.217 95 G CA 0.976 46.049 45.100 -0.045 0.000 0.799 95 G HN 0.768 nan 8.290 nan 0.000 0.538 96 G N 0.546 109.405 108.800 0.098 0.000 2.564 96 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 96 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 96 G C 1.618 176.540 174.900 0.036 0.000 1.124 96 G CA 1.517 46.688 45.100 0.119 0.000 0.764 96 G HN 0.693 nan 8.290 nan 0.000 0.550 97 A N 0.198 123.055 122.820 0.062 0.000 1.920 97 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 97 A C 2.521 180.189 177.584 0.139 0.000 1.229 97 A CA 1.545 53.622 52.037 0.067 0.000 0.671 97 A CB -0.670 18.385 19.000 0.091 0.000 0.886 97 A HN 0.364 nan 8.150 nan 0.000 0.461 98 S N 0.580 116.369 115.700 0.147 0.000 2.359 98 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 98 S C 1.748 176.308 174.600 -0.068 0.000 1.035 98 S CA 2.099 60.301 58.200 0.003 0.000 1.018 98 S CB -0.640 62.414 63.200 -0.243 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.322 118.994 118.700 -0.046 0.000 2.171 99 N HA 0.083 4.823 4.740 -0.000 0.000 0.184 99 N C 2.051 177.544 175.510 -0.028 0.000 1.021 99 N CA 0.752 53.774 53.050 -0.046 0.000 0.854 99 N CB -0.598 37.871 38.487 -0.031 0.000 0.994 99 N HN 0.486 nan 8.380 nan 0.000 0.426 100 G N 1.790 110.577 108.800 -0.023 0.000 2.514 100 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 100 G C 1.431 176.319 174.900 -0.020 0.000 1.198 100 G CA 0.697 45.774 45.100 -0.038 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.735 121.965 121.223 0.011 0.000 2.012 101 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 101 L C 3.463 180.345 176.870 0.019 0.000 1.073 101 L CA 1.195 56.056 54.840 0.035 0.000 0.748 101 L CB -0.492 41.639 42.059 0.120 0.000 0.891 101 L HN 0.332 nan 8.230 nan 0.000 0.431 102 A N -1.028 121.791 122.820 -0.002 0.000 1.933 102 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 102 A C 2.538 180.109 177.584 -0.021 0.000 1.175 102 A CA 2.097 54.118 52.037 -0.027 0.000 0.628 102 A CB -0.687 18.270 19.000 -0.071 0.000 0.814 102 A HN 0.389 nan 8.150 nan 0.000 0.444 103 S N -0.635 115.052 115.700 -0.021 0.000 2.348 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 103 S C 1.945 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.647 59.836 58.200 -0.018 0.000 1.010 103 S CB -0.619 62.569 63.200 -0.020 0.000 0.891 103 S HN 0.320 nan 8.310 nan 0.000 0.442 104 V N 2.507 122.414 119.914 -0.011 0.000 2.250 104 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 104 V C 2.868 178.961 176.094 -0.002 0.000 1.060 104 V CA 2.203 64.499 62.300 -0.007 0.000 1.030 104 V CB -1.503 30.314 31.823 -0.009 0.000 0.643 104 V HN 0.652 nan 8.190 nan 0.000 0.445 105 A N -0.853 121.967 122.820 0.000 0.000 1.883 105 A HA -0.355 3.965 4.320 -0.000 0.000 0.217 105 A C 2.272 179.856 177.584 -0.000 0.000 1.186 105 A CA 2.413 54.451 52.037 0.003 0.000 0.624 105 A CB -0.645 18.358 19.000 0.005 0.000 0.822 105 A HN 0.678 nan 8.150 nan 0.000 0.444 106 Q N -0.722 119.075 119.800 -0.005 0.000 2.124 106 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 106 Q C 1.054 177.052 176.000 -0.004 0.000 0.977 106 Q CA 1.879 57.678 55.803 -0.007 0.000 0.850 106 Q CB -0.126 28.605 28.738 -0.011 0.000 0.901 106 Q HN 0.633 nan 8.270 nan 0.000 0.429 107 D N -0.149 120.249 120.400 -0.004 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 2.014 178.315 176.300 0.001 0.000 0.964 107 D CA 1.515 55.514 54.000 -0.002 0.000 0.847 107 D CB -0.268 40.530 40.800 -0.003 0.000 0.988 107 D HN 0.343 nan 8.370 nan 0.000 0.480 108 S N -0.450 115.252 115.700 0.004 0.000 2.522 108 S HA 0.154 4.624 4.470 -0.000 0.000 0.227 108 S C 1.923 176.529 174.600 0.009 0.000 0.986 108 S CA 0.991 59.196 58.200 0.008 0.000 0.929 108 S CB -0.108 63.100 63.200 0.013 0.000 0.769 108 S HN 0.326 nan 8.310 nan 0.000 0.529 109 G N 0.532 109.336 108.800 0.006 0.000 2.196 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G C 0.157 175.063 174.900 0.010 0.000 0.975 109 G CA 0.447 45.551 45.100 0.006 0.000 0.648 109 G HN 0.802 nan 8.290 nan 0.000 0.538 110 V N 2.013 121.936 119.914 0.015 0.000 2.530 110 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 110 V C -1.440 174.664 176.094 0.016 0.000 1.048 110 V CA -1.381 60.932 62.300 0.021 0.000 0.997 110 V CB 1.275 33.117 31.823 0.032 0.000 0.987 110 V HN 0.103 nan 8.190 nan 0.000 0.477 111 P HA 0.186 nan 4.420 nan 0.000 0.267 111 P C -0.823 176.484 177.300 0.010 0.000 1.205 111 P CA 0.079 63.187 63.100 0.012 0.000 0.765 111 P CB 0.562 32.269 31.700 0.012 0.000 0.828 112 V N 3.008 122.930 119.914 0.014 0.000 2.487 112 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 112 V C 0.214 176.330 176.094 0.036 0.000 1.028 112 V CA -0.925 61.384 62.300 0.016 0.000 0.860 112 V CB 1.569 33.405 31.823 0.021 0.000 0.991 112 V HN 0.601 nan 8.190 nan 0.000 0.427 113 A N 4.336 127.170 122.820 0.023 0.000 2.289 113 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 113 A C -0.688 176.937 177.584 0.068 0.000 1.208 113 A CA -0.276 51.785 52.037 0.041 0.000 0.845 113 A CB 0.155 19.156 19.000 0.001 0.000 1.125 113 A HN 0.789 nan 8.150 nan 0.000 0.517 114 F N 3.661 123.590 119.950 -0.035 0.000 2.499 114 F HA 0.479 5.006 4.527 -0.000 0.000 0.353 114 F C 1.043 176.823 175.800 -0.033 0.000 1.196 114 F CA -0.360 57.618 58.000 -0.036 0.000 1.244 114 F CB 0.344 39.325 39.000 -0.031 0.000 1.577 114 F HN 0.510 nan 8.300 nan 0.000 0.614 115 G N 5.007 113.611 108.800 -0.327 0.000 4.464 115 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 115 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 115 G C -1.138 173.499 174.900 -0.438 0.000 1.342 115 G CA -0.291 44.637 45.100 -0.286 0.000 1.335 115 G HN 0.338 nan 8.290 nan 0.000 0.609 116 V N 1.556 120.982 119.914 -0.814 0.000 2.357 116 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 116 V C 0.353 176.244 176.094 -0.338 0.000 1.018 116 V CA -0.981 60.926 62.300 -0.654 0.000 0.841 116 V CB 1.541 32.818 31.823 -0.911 0.000 0.991 116 V HN 0.276 nan 8.190 nan 0.000 0.437 117 L N 4.733 125.863 121.223 -0.154 0.000 2.416 117 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 117 L C 0.473 177.361 176.870 0.029 0.000 1.161 117 L CA 0.188 55.008 54.840 -0.033 0.000 0.845 117 L CB 1.188 43.239 42.059 -0.014 0.000 1.119 117 L HN 0.843 nan 8.230 nan 0.000 0.464 118 T N -1.448 113.172 114.554 0.109 0.000 3.226 118 T HA 0.348 4.698 4.350 -0.000 0.000 0.378 118 T C -0.047 174.798 174.700 0.242 0.000 1.380 118 T CA -0.834 61.398 62.100 0.221 0.000 1.396 118 T CB 0.629 69.631 68.868 0.222 0.000 1.044 118 T HN 0.660 nan 8.240 nan 0.000 0.586 119 T N -0.792 113.869 114.554 0.179 0.000 2.937 119 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 119 T C 0.579 175.245 174.700 -0.057 0.000 1.012 119 T CA -0.840 61.295 62.100 0.059 0.000 0.997 119 T CB 1.863 70.749 68.868 0.031 0.000 1.136 119 T HN 0.135 nan 8.240 nan 0.000 0.551 120 E N 0.323 120.465 120.200 -0.097 0.000 2.307 120 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 120 E C 0.838 177.368 176.600 -0.116 0.000 0.975 120 E CA 0.403 56.701 56.400 -0.170 0.000 0.878 120 E CB 0.310 29.930 29.700 -0.134 0.000 0.845 120 E HN 0.773 nan 8.360 nan 0.000 0.488 121 S N -0.682 114.979 115.700 -0.064 0.000 2.588 121 S HA 0.382 4.852 4.470 -0.000 0.000 0.275 121 S C 0.745 175.330 174.600 -0.025 0.000 1.130 121 S CA -0.707 57.466 58.200 -0.046 0.000 0.855 121 S CB 1.048 64.225 63.200 -0.038 0.000 1.116 121 S HN -0.149 nan 8.310 nan 0.000 0.472 122 I N 1.172 121.727 120.570 -0.025 0.000 2.286 122 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 122 I C 2.640 178.757 176.117 0.000 0.000 1.115 122 I CA 1.710 63.001 61.300 -0.016 0.000 1.392 122 I CB -0.888 37.087 38.000 -0.041 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.219 121.415 120.200 -0.006 0.000 2.065 123 E HA -0.298 4.052 4.350 -0.000 0.000 0.201 123 E C 2.152 178.760 176.600 0.012 0.000 1.016 123 E CA 1.944 58.346 56.400 0.003 0.000 0.818 123 E CB -0.299 29.398 29.700 -0.005 0.000 0.749 123 E HN 0.579 nan 8.360 nan 0.000 0.453 124 Q N -0.448 119.356 119.800 0.006 0.000 2.079 124 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 124 Q C 2.280 178.294 176.000 0.022 0.000 0.974 124 Q CA 1.358 57.168 55.803 0.011 0.000 0.840 124 Q CB -0.254 28.487 28.738 0.004 0.000 0.898 124 Q HN 0.448 nan 8.270 nan 0.000 0.430 125 A N 1.325 124.161 122.820 0.026 0.000 1.908 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 125 A C 2.018 179.632 177.584 0.050 0.000 1.181 125 A CA 1.267 53.327 52.037 0.037 0.000 0.627 125 A CB -0.647 18.378 19.000 0.042 0.000 0.818 125 A HN 0.301 nan 8.150 nan 0.000 0.445 126 I N -0.027 120.580 120.570 0.063 0.000 2.335 126 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 126 I C 2.163 178.310 176.117 0.050 0.000 1.129 126 I CA 1.604 62.951 61.300 0.078 0.000 1.402 126 I CB -1.595 36.460 38.000 0.091 0.000 1.069 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.787 121.008 120.200 0.036 0.000 2.204 127 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 127 E C 1.950 178.563 176.600 0.022 0.000 0.989 127 E CA 0.844 57.260 56.400 0.026 0.000 0.824 127 E CB 0.012 29.724 29.700 0.020 0.000 0.756 127 E HN 0.483 nan 8.360 nan 0.000 0.477 128 R N -0.578 119.936 120.500 0.022 0.000 2.362 128 R HA 0.229 4.569 4.340 -0.000 0.000 0.227 128 R C 0.808 177.114 176.300 0.010 0.000 0.905 128 R CA 0.204 56.313 56.100 0.016 0.000 1.067 128 R CB 0.878 31.188 30.300 0.017 0.000 1.078 128 R HN -0.074 nan 8.270 nan 0.000 0.516 129 A N 0.602 123.432 122.820 0.017 0.000 2.684 129 A HA 0.446 4.766 4.320 -0.000 0.000 0.288 129 A C 0.758 178.345 177.584 0.004 0.000 1.337 129 A CA 0.213 52.256 52.037 0.011 0.000 0.946 129 A CB 0.053 19.070 19.000 0.027 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.685 108.118 108.800 0.004 0.000 2.245 130 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.130 130 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.130 130 G C 0.244 175.147 174.900 0.006 0.000 1.040 130 G CA 0.579 45.679 45.100 0.000 0.000 0.713 130 G HN 1.389 nan 8.290 nan 0.000 0.488 131 T N -3.259 111.302 114.554 0.011 0.000 2.442 131 T HA 0.508 4.858 4.350 -0.000 0.000 0.196 131 T C 1.566 176.272 174.700 0.011 0.000 0.744 131 T CA 0.669 62.777 62.100 0.013 0.000 1.320 131 T CB 0.398 69.278 68.868 0.020 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.412 121.819 120.400 0.012 0.000 2.052 132 K HA -0.041 4.279 4.320 -0.000 0.000 0.215 132 K C 1.884 178.489 176.600 0.009 0.000 1.053 132 K CA 1.789 58.082 56.287 0.010 0.000 0.934 132 K CB -0.613 31.893 32.500 0.011 0.000 0.717 132 K HN 0.597 nan 8.250 nan 0.000 0.450 133 A N 1.092 123.919 122.820 0.011 0.000 2.579 133 A HA 0.405 4.725 4.320 -0.000 0.000 0.273 133 A C 0.715 178.304 177.584 0.009 0.000 1.363 133 A CA 0.378 52.421 52.037 0.011 0.000 0.953 133 A CB -0.727 18.281 19.000 0.013 0.000 1.034 133 A HN 0.446 nan 8.150 nan 0.000 0.536 134 G N 0.335 109.139 108.800 0.007 0.000 2.562 134 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.250 134 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.250 134 G C -0.250 174.651 174.900 0.001 0.000 1.269 134 G CA 0.028 45.130 45.100 0.003 0.000 0.919 134 G HN 0.827 nan 8.290 nan 0.000 0.574 135 N N 0.443 119.141 118.700 -0.003 0.000 2.617 135 N HA 0.273 5.013 4.740 -0.000 0.000 0.263 135 N C 1.119 176.620 175.510 -0.015 0.000 1.074 135 N CA -0.493 52.552 53.050 -0.009 0.000 0.841 135 N CB 1.198 39.677 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.200 121.591 120.400 -0.016 0.000 2.281 136 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 136 K C 1.493 178.068 176.600 -0.042 0.000 1.046 136 K CA 1.210 57.483 56.287 -0.024 0.000 0.938 136 K CB 0.052 32.536 32.500 -0.028 0.000 0.737 136 K HN 0.623 nan 8.250 nan 0.000 0.458 137 G N 1.202 109.973 108.800 -0.048 0.000 2.484 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G C 1.616 176.487 174.900 -0.049 0.000 1.219 137 G CA 1.131 46.194 45.100 -0.061 0.000 0.791 137 G HN 0.369 nan 8.290 nan 0.000 0.550 138 A N 0.468 123.267 122.820 -0.035 0.000 1.978 138 A HA -0.066 4.253 4.320 -0.000 0.000 0.220 138 A C 2.183 179.754 177.584 -0.021 0.000 1.170 138 A CA 2.146 54.167 52.037 -0.027 0.000 0.636 138 A CB -0.452 18.536 19.000 -0.020 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.448 139 E N -0.152 120.037 120.200 -0.018 0.000 2.072 139 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 139 E C 2.130 178.724 176.600 -0.010 0.000 0.985 139 E CA 0.932 57.326 56.400 -0.009 0.000 0.801 139 E CB -0.258 29.440 29.700 -0.003 0.000 0.750 139 E HN 0.520 nan 8.360 nan 0.000 0.452 140 A N 1.352 124.160 122.820 -0.020 0.000 1.902 140 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 140 A C 2.416 179.985 177.584 -0.024 0.000 1.181 140 A CA 1.751 53.775 52.037 -0.021 0.000 0.623 140 A CB -0.786 18.183 19.000 -0.050 0.000 0.818 140 A HN 0.421 nan 8.150 nan 0.000 0.443 141 A N -0.595 122.204 122.820 -0.034 0.000 1.883 141 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 141 A C 2.043 179.616 177.584 -0.018 0.000 1.186 141 A CA 1.828 53.845 52.037 -0.033 0.000 0.624 141 A CB -0.564 18.414 19.000 -0.037 0.000 0.822 141 A HN 0.400 nan 8.150 nan 0.000 0.444 142 L N 0.355 121.571 121.223 -0.013 0.000 2.027 142 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 142 L C 3.007 179.876 176.870 -0.002 0.000 1.074 142 L CA 2.595 57.431 54.840 -0.007 0.000 0.745 142 L CB -1.359 40.697 42.059 -0.005 0.000 0.898 142 L HN 0.661 nan 8.230 nan 0.000 0.433 143 T N -3.511 111.044 114.554 0.000 0.000 2.881 143 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 143 T C 1.881 176.584 174.700 0.005 0.000 1.068 143 T CA 0.989 63.093 62.100 0.006 0.000 1.131 143 T CB -0.505 68.371 68.868 0.014 0.000 0.871 143 T HN 0.252 nan 8.240 nan 0.000 0.479 144 A N 2.072 124.892 122.820 -0.000 0.000 1.841 144 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 144 A C 2.429 180.014 177.584 0.001 0.000 1.195 144 A CA 1.391 53.428 52.037 -0.001 0.000 0.611 144 A CB -0.972 18.021 19.000 -0.012 0.000 0.835 144 A HN 0.509 nan 8.150 nan 0.000 0.443 145 L N -0.786 120.437 121.223 -0.000 0.000 1.971 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 145 L C 2.719 179.592 176.870 0.004 0.000 1.072 145 L CA 2.120 56.961 54.840 0.002 0.000 0.758 145 L CB -0.733 41.326 42.059 0.000 0.000 0.889 145 L HN 0.610 nan 8.230 nan 0.000 0.433 146 E N -0.245 119.956 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 146 E C 2.340 178.942 176.600 0.004 0.000 1.008 146 E CA 1.504 57.906 56.400 0.003 0.000 0.810 146 E CB 0.056 29.758 29.700 0.003 0.000 0.739 146 E HN 0.292 nan 8.360 nan 0.000 0.456 147 M N 0.307 119.910 119.600 0.005 0.000 2.086 147 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 147 M C 2.349 178.653 176.300 0.006 0.000 1.067 147 M CA 1.243 56.547 55.300 0.006 0.000 1.116 147 M CB -0.837 31.767 32.600 0.007 0.000 1.348 147 M HN 0.249 nan 8.290 nan 0.000 0.407 148 I N 0.666 121.241 120.570 0.008 0.000 2.113 148 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 148 I C 1.982 178.103 176.117 0.007 0.000 1.064 148 I CA 1.435 62.740 61.300 0.009 0.000 1.320 148 I CB -0.666 37.341 38.000 0.011 0.000 1.028 148 I HN 0.335 nan 8.210 nan 0.000 0.406 149 N N 0.349 119.053 118.700 0.006 0.000 2.142 149 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 149 N C 1.871 177.383 175.510 0.003 0.000 1.023 149 N CA 1.048 54.100 53.050 0.004 0.000 0.852 149 N CB -0.645 37.844 38.487 0.003 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.594 121.510 119.914 0.003 0.000 2.332 150 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 150 V C 2.329 178.424 176.094 0.002 0.000 1.055 150 V CA 1.349 63.650 62.300 0.002 0.000 1.038 150 V CB -0.574 31.250 31.823 0.002 0.000 0.651 150 V HN 0.237 nan 8.190 nan 0.000 0.450 151 L N -0.355 120.870 121.223 0.003 0.000 1.988 151 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 151 L C 2.604 179.475 176.870 0.003 0.000 1.071 151 L CA 2.072 56.914 54.840 0.003 0.000 0.744 151 L CB -0.724 41.338 42.059 0.005 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.692 121.094 120.400 0.003 0.000 2.189 152 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 152 K C 1.403 178.004 176.600 0.001 0.000 1.046 152 K CA 1.570 57.859 56.287 0.003 0.000 0.928 152 K CB -0.142 32.360 32.500 0.003 0.000 0.720 152 K HN 0.330 nan 8.250 nan 0.000 0.458 153 A N 1.173 123.994 122.820 0.001 0.000 2.324 153 A HA 0.239 4.559 4.320 -0.000 0.000 0.240 153 A C 0.110 177.694 177.584 0.000 0.000 1.347 153 A CA 0.038 52.075 52.037 0.001 0.000 1.036 153 A CB -0.847 18.154 19.000 0.001 0.000 0.917 153 A HN 0.396 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494