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_d 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 5.043 123.742 118.700 -0.001 0.000 2.524 2 N HA 0.791 5.532 4.740 0.001 0.000 0.283 2 N C -1.325 174.184 175.510 -0.001 0.000 1.142 2 N CA -0.663 52.387 53.050 -0.001 0.000 0.984 2 N CB 1.535 40.021 38.487 -0.001 0.000 1.155 2 N HN 0.637 nan 8.380 nan 0.000 0.467 3 I N 1.089 121.659 120.570 -0.001 0.000 2.730 3 I HA 0.358 4.528 4.170 0.001 0.000 0.298 3 I C -0.667 175.450 176.117 -0.000 0.000 1.089 3 I CA -1.008 60.291 61.300 -0.001 0.000 1.041 3 I CB 2.157 40.157 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.394 125.964 120.570 -0.000 0.000 2.382 4 I HA 0.342 4.512 4.170 0.001 0.000 0.285 4 I C -0.609 175.508 176.117 0.000 0.000 1.007 4 I CA -0.678 60.621 61.300 -0.000 0.000 1.142 4 I CB 1.081 39.081 38.000 -0.000 0.000 1.289 4 I HN 0.382 nan 8.210 nan 0.000 0.453 5 K N 5.600 126.000 120.400 0.000 0.000 2.274 5 K HA 0.770 5.090 4.320 0.001 0.000 0.262 5 K C -0.509 176.091 176.600 0.001 0.000 0.961 5 K CA -0.545 55.742 56.287 0.001 0.000 0.833 5 K CB 2.837 35.337 32.500 0.001 0.000 1.102 5 K HN 0.623 nan 8.250 nan 0.000 0.436 6 A N 2.731 125.552 122.820 0.001 0.000 2.256 6 A HA 0.356 4.677 4.320 0.001 0.000 0.318 6 A C -0.415 177.170 177.584 0.002 0.000 1.103 6 A CA -0.707 51.331 52.037 0.002 0.000 0.860 6 A CB 0.691 19.692 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.633 118.068 118.700 0.002 0.000 2.404 7 N HA 0.359 5.099 4.740 0.001 0.000 0.297 7 N C 0.712 176.223 175.510 0.002 0.000 1.163 7 N CA -0.052 52.999 53.050 0.002 0.000 0.864 7 N CB 1.944 40.431 38.487 0.001 0.000 1.247 7 N HN 0.485 nan 8.380 nan 0.000 0.510 8 V N -0.543 119.372 119.914 0.001 0.000 3.235 8 V HA 0.338 4.458 4.120 0.001 0.000 0.259 8 V C 0.937 177.031 176.094 0.001 0.000 1.133 8 V CA 0.257 62.558 62.300 0.001 0.000 1.128 8 V CB -0.808 31.015 31.823 -0.000 0.000 0.757 8 V HN 0.594 nan 8.190 nan 0.000 0.469 9 A N 0.730 123.551 122.820 0.001 0.000 2.450 9 A HA 0.752 5.072 4.320 0.001 0.000 0.255 9 A C 0.424 178.009 177.584 0.003 0.000 1.096 9 A CA 0.518 52.556 52.037 0.002 0.000 0.778 9 A CB -0.100 18.901 19.000 0.002 0.000 1.031 9 A HN 1.761 nan 8.150 nan 0.000 0.494 10 A N 4.717 127.539 122.820 0.004 0.000 2.770 10 A HA 0.584 4.904 4.320 0.001 0.000 0.295 10 A C -2.104 175.484 177.584 0.007 0.000 1.256 10 A CA -0.509 51.531 52.037 0.005 0.000 0.870 10 A CB 0.640 19.644 19.000 0.006 0.000 1.451 10 A HN 0.513 nan 8.150 nan 0.000 0.505 11 P HA -0.029 nan 4.420 nan 0.000 0.220 11 P C 0.236 177.540 177.300 0.008 0.000 1.152 11 P CA 1.091 64.195 63.100 0.006 0.000 0.812 11 P CB 0.263 31.966 31.700 0.005 0.000 0.792 12 D N 0.061 120.465 120.400 0.007 0.000 2.323 12 D HA 0.191 4.832 4.640 0.001 0.000 0.239 12 D C 0.767 177.073 176.300 0.009 0.000 1.129 12 D CA 0.200 54.204 54.000 0.006 0.000 0.865 12 D CB -0.174 40.627 40.800 0.003 0.000 0.913 12 D HN 0.163 nan 8.370 nan 0.000 0.517 13 A N 0.287 123.116 122.820 0.015 0.000 2.293 13 A HA 0.729 5.049 4.320 0.001 0.000 0.302 13 A C 0.599 178.206 177.584 0.037 0.000 1.119 13 A CA -0.521 51.530 52.037 0.024 0.000 0.823 13 A CB 0.605 19.620 19.000 0.024 0.000 1.097 13 A HN 0.208 nan 8.150 nan 0.000 0.491 14 R N 0.963 121.498 120.500 0.058 0.000 2.360 14 R HA 0.635 4.975 4.340 0.001 0.000 0.318 14 R C -1.235 175.187 176.300 0.204 0.000 0.950 14 R CA -0.425 55.741 56.100 0.111 0.000 0.837 14 R CB 0.762 31.101 30.300 0.064 0.000 1.165 14 R HN 0.932 nan 8.270 nan 0.000 0.458 15 V N 1.226 121.239 119.914 0.166 0.000 2.628 15 V HA 0.873 4.993 4.120 0.001 0.000 0.306 15 V C 0.151 176.210 176.094 -0.059 0.000 1.045 15 V CA -0.942 61.403 62.300 0.075 0.000 0.905 15 V CB 1.938 33.767 31.823 0.010 0.000 0.997 15 V HN 1.113 nan 8.190 nan 0.000 0.436 16 A N 5.417 128.072 122.820 -0.274 0.000 2.318 16 A HA 0.875 5.195 4.320 0.001 0.000 0.324 16 A C -0.766 176.638 177.584 -0.300 0.000 1.170 16 A CA -0.502 51.234 52.037 -0.501 0.000 0.810 16 A CB 0.619 19.000 19.000 -1.032 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.414 122.825 120.570 -0.265 0.000 2.354 17 I HA 0.347 4.518 4.170 0.001 0.000 0.292 17 I C 0.209 176.160 176.117 -0.277 0.000 0.989 17 I CA -0.329 60.826 61.300 -0.241 0.000 1.188 17 I CB 2.194 40.055 38.000 -0.230 0.000 1.342 17 I HN 0.711 nan 8.210 nan 0.000 0.457 18 T N 5.019 119.424 114.554 -0.249 0.000 2.758 18 T HA 0.655 5.006 4.350 0.001 0.000 0.285 18 T C -0.369 174.164 174.700 -0.278 0.000 0.981 18 T CA -0.570 61.385 62.100 -0.242 0.000 0.965 18 T CB 1.185 69.954 68.868 -0.164 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.342 122.680 120.570 -0.387 0.000 2.530 19 I HA 0.580 4.750 4.170 0.001 0.000 0.297 19 I C 0.362 176.387 176.117 -0.153 0.000 1.011 19 I CA -1.401 59.662 61.300 -0.396 0.000 1.107 19 I CB 1.980 39.475 38.000 -0.842 0.000 1.285 19 I HN 0.865 nan 8.210 nan 0.000 0.436 20 A N 5.937 128.745 122.820 -0.021 0.000 2.328 20 A HA 0.327 4.648 4.320 0.001 0.000 0.284 20 A C 1.165 178.935 177.584 0.310 0.000 1.160 20 A CA -0.545 51.580 52.037 0.147 0.000 0.818 20 A CB 0.346 19.417 19.000 0.119 0.000 1.087 20 A HN 0.922 nan 8.150 nan 0.000 0.504 21 R N 2.487 123.246 120.500 0.432 0.000 2.153 21 R HA 0.013 4.353 4.340 0.001 0.000 0.218 21 R C 0.102 176.624 176.300 0.370 0.000 1.072 21 R CA 0.200 56.575 56.100 0.458 0.000 0.990 21 R CB -0.181 30.288 30.300 0.281 0.000 0.889 21 R HN 0.462 nan 8.270 nan 0.000 0.452 22 F N 3.903 123.947 119.950 0.156 0.000 2.602 22 F HA 0.028 4.555 4.527 0.001 0.000 0.385 22 F C 0.104 175.983 175.800 0.131 0.000 1.063 22 F CA 0.123 58.196 58.000 0.123 0.000 1.233 22 F CB -0.155 38.912 39.000 0.112 0.000 1.067 22 F HN 0.304 nan 8.300 nan 0.000 0.564 23 N N 2.601 121.635 118.700 0.557 0.000 2.882 23 N HA -0.272 4.468 4.740 0.001 0.000 0.249 23 N C 1.418 177.084 175.510 0.261 0.000 1.079 23 N CA 1.177 54.379 53.050 0.253 0.000 0.800 23 N CB -1.329 37.163 38.487 0.009 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.683 119.296 119.800 0.298 0.000 2.234 24 Q HA -0.154 4.186 4.340 0.001 0.000 0.206 24 Q C 1.788 177.925 176.000 0.229 0.000 0.980 24 Q CA 1.516 57.484 55.803 0.276 0.000 0.869 24 Q CB -0.525 28.366 28.738 0.256 0.000 0.912 24 Q HN 0.462 nan 8.270 nan 0.000 0.436 25 F N 0.907 120.922 119.950 0.108 0.000 2.184 25 F HA -0.219 4.308 4.527 0.001 0.000 0.301 25 F C 1.571 177.410 175.800 0.065 0.000 1.076 25 F CA 1.679 59.725 58.000 0.076 0.000 1.295 25 F CB 0.036 39.075 39.000 0.065 0.000 1.026 25 F HN 0.120 nan 8.300 nan 0.000 0.494 26 I N -0.670 120.068 120.570 0.280 0.000 2.729 26 I HA -0.173 3.998 4.170 0.001 0.000 0.256 26 I C 1.857 178.015 176.117 0.069 0.000 1.115 26 I CA 0.404 61.802 61.300 0.162 0.000 1.446 26 I CB -0.451 37.654 38.000 0.176 0.000 1.176 26 I HN -0.038 nan 8.210 nan 0.000 0.446 27 N N 1.136 119.893 118.700 0.096 0.000 2.272 27 N HA -0.200 4.541 4.740 0.001 0.000 0.185 27 N C 1.259 176.805 175.510 0.060 0.000 1.014 27 N CA 1.255 54.343 53.050 0.063 0.000 0.870 27 N CB -0.428 38.121 38.487 0.105 0.000 0.975 27 N HN 0.335 nan 8.380 nan 0.000 0.433 28 D N 0.015 120.468 120.400 0.089 0.000 2.097 28 D HA -0.093 4.548 4.640 0.001 0.000 0.195 28 D C 1.865 178.170 176.300 0.008 0.000 0.989 28 D CA 0.879 54.929 54.000 0.083 0.000 0.827 28 D CB -0.337 40.483 40.800 0.034 0.000 0.966 28 D HN 0.101 nan 8.370 nan 0.000 0.456 29 S N -0.291 115.389 115.700 -0.035 0.000 2.383 29 S HA -0.104 4.367 4.470 0.001 0.000 0.227 29 S C 1.905 176.487 174.600 -0.031 0.000 1.026 29 S CA 0.263 58.438 58.200 -0.041 0.000 0.981 29 S CB -0.200 62.968 63.200 -0.054 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.305 122.511 121.223 -0.029 0.000 2.043 30 L HA -0.048 4.292 4.340 0.001 0.000 0.212 30 L C 2.173 179.005 176.870 -0.064 0.000 1.075 30 L CA 1.434 56.246 54.840 -0.046 0.000 0.752 30 L CB -1.018 41.008 42.059 -0.055 0.000 0.891 30 L HN 0.364 nan 8.230 nan 0.000 0.432 31 L N -0.501 120.682 121.223 -0.066 0.000 1.961 31 L HA -0.196 4.145 4.340 0.001 0.000 0.209 31 L C 2.181 179.021 176.870 -0.050 0.000 1.075 31 L CA 1.847 56.636 54.840 -0.084 0.000 0.749 31 L CB -1.223 40.786 42.059 -0.083 0.000 0.890 31 L HN 0.284 nan 8.230 nan 0.000 0.433 32 D N -0.146 120.239 120.400 -0.025 0.000 2.191 32 D HA -0.246 4.394 4.640 0.001 0.000 0.190 32 D C 2.033 178.319 176.300 -0.024 0.000 1.007 32 D CA 1.672 55.662 54.000 -0.017 0.000 0.865 32 D CB -0.828 39.964 40.800 -0.015 0.000 0.929 32 D HN 0.567 nan 8.370 nan 0.000 0.447 33 G N 0.664 109.447 108.800 -0.029 0.000 2.480 33 G HA2 -0.185 3.776 3.960 0.001 0.000 0.216 33 G HA3 -0.185 3.776 3.960 0.001 0.000 0.216 33 G C 1.759 176.640 174.900 -0.032 0.000 1.200 33 G CA 1.938 47.022 45.100 -0.027 0.000 0.782 33 G HN 0.466 nan 8.290 nan 0.000 0.554 34 A N 0.152 122.945 122.820 -0.045 0.000 1.865 34 A HA -0.021 4.299 4.320 0.001 0.000 0.217 34 A C 2.661 180.219 177.584 -0.043 0.000 1.191 34 A CA 2.528 54.535 52.037 -0.051 0.000 0.623 34 A CB -0.929 18.026 19.000 -0.076 0.000 0.826 34 A HN 0.404 nan 8.150 nan 0.000 0.444 35 V N 0.699 120.586 119.914 -0.044 0.000 2.231 35 V HA -0.352 3.768 4.120 0.001 0.000 0.248 35 V C 2.334 178.416 176.094 -0.020 0.000 1.054 35 V CA 2.727 65.008 62.300 -0.032 0.000 1.015 35 V CB -1.263 30.546 31.823 -0.024 0.000 0.638 35 V HN 0.784 nan 8.190 nan 0.000 0.444 36 D N 0.374 120.764 120.400 -0.017 0.000 2.126 36 D HA -0.236 4.404 4.640 0.001 0.000 0.190 36 D C 2.068 178.361 176.300 -0.012 0.000 1.001 36 D CA 1.964 55.957 54.000 -0.012 0.000 0.841 36 D CB -0.284 40.509 40.800 -0.011 0.000 0.949 36 D HN 0.408 nan 8.370 nan 0.000 0.446 37 A N 0.417 123.228 122.820 -0.015 0.000 1.859 37 A HA -0.238 4.083 4.320 0.001 0.000 0.218 37 A C 2.464 180.041 177.584 -0.012 0.000 1.209 37 A CA 2.026 54.055 52.037 -0.014 0.000 0.639 37 A CB -1.342 17.647 19.000 -0.018 0.000 0.835 37 A HN 0.432 nan 8.150 nan 0.000 0.450 38 L N -0.685 120.529 121.223 -0.016 0.000 1.976 38 L HA -0.309 4.031 4.340 0.001 0.000 0.223 38 L C 3.134 180.001 176.870 -0.006 0.000 1.081 38 L CA 2.626 57.459 54.840 -0.012 0.000 0.784 38 L CB -1.224 40.825 42.059 -0.017 0.000 0.896 38 L HN 0.788 nan 8.230 nan 0.000 0.438 39 T N -2.054 112.497 114.554 -0.005 0.000 2.612 39 T HA -0.278 4.072 4.350 0.001 0.000 0.259 39 T C 1.936 176.635 174.700 -0.001 0.000 1.065 39 T CA 1.270 63.369 62.100 -0.001 0.000 1.167 39 T CB -0.519 68.348 68.868 -0.000 0.000 0.863 39 T HN 0.272 nan 8.240 nan 0.000 0.407 40 R N 0.374 120.873 120.500 -0.002 0.000 2.105 40 R HA -0.054 4.286 4.340 0.001 0.000 0.239 40 R C 2.271 178.570 176.300 -0.002 0.000 1.135 40 R CA 1.608 57.707 56.100 -0.002 0.000 0.967 40 R CB -0.263 30.035 30.300 -0.003 0.000 0.861 40 R HN 0.453 nan 8.270 nan 0.000 0.442 41 I N -0.574 119.995 120.570 -0.003 0.000 2.512 41 I HA 0.059 4.229 4.170 0.001 0.000 0.247 41 I C 2.226 178.342 176.117 -0.001 0.000 1.094 41 I CA 1.315 62.613 61.300 -0.002 0.000 1.427 41 I CB -1.177 36.821 38.000 -0.003 0.000 1.149 41 I HN 0.356 nan 8.210 nan 0.000 0.438 42 G N -0.396 108.403 108.800 -0.002 0.000 2.985 42 G HA2 -0.060 3.901 3.960 0.001 0.000 0.209 42 G HA3 -0.060 3.901 3.960 0.001 0.000 0.209 42 G C 0.802 175.702 174.900 0.002 0.000 1.165 42 G CA 0.100 45.200 45.100 -0.000 0.000 0.776 42 G HN 0.360 nan 8.290 nan 0.000 0.541 43 Q N -1.476 118.325 119.800 0.001 0.000 2.481 43 Q HA -0.166 4.175 4.340 0.001 0.000 0.258 43 Q C 0.397 176.400 176.000 0.005 0.000 0.961 43 Q CA 0.376 56.181 55.803 0.003 0.000 1.121 43 Q CB -2.194 26.546 28.738 0.003 0.000 1.503 43 Q HN 0.274 nan 8.270 nan 0.000 0.544 44 V N 1.350 121.267 119.914 0.005 0.000 2.521 44 V HA 0.078 4.199 4.120 0.001 0.000 0.286 44 V C 0.892 176.992 176.094 0.009 0.000 1.034 44 V CA -0.111 62.194 62.300 0.008 0.000 1.045 44 V CB 1.149 32.977 31.823 0.008 0.000 0.974 44 V HN 0.036 nan 8.190 nan 0.000 0.480 45 K N 4.766 125.173 120.400 0.012 0.000 2.379 45 K HA 0.056 4.377 4.320 0.001 0.000 0.284 45 K C 1.033 177.642 176.600 0.016 0.000 1.044 45 K CA -0.101 56.194 56.287 0.012 0.000 0.974 45 K CB 0.668 33.175 32.500 0.012 0.000 0.962 45 K HN 0.845 nan 8.250 nan 0.000 0.474 46 D N 1.944 122.353 120.400 0.015 0.000 2.358 46 D HA -0.122 4.518 4.640 0.001 0.000 0.241 46 D C 0.036 176.350 176.300 0.023 0.000 1.094 46 D CA 0.259 54.269 54.000 0.017 0.000 0.907 46 D CB -0.000 40.808 40.800 0.013 0.000 0.893 46 D HN 0.574 nan 8.370 nan 0.000 0.528 47 D N -1.121 119.294 120.400 0.025 0.000 2.369 47 D HA -0.002 4.638 4.640 0.001 0.000 0.211 47 D C 1.044 177.370 176.300 0.043 0.000 1.077 47 D CA -0.334 53.685 54.000 0.032 0.000 0.842 47 D CB -0.030 40.785 40.800 0.025 0.000 0.947 47 D HN -0.113 nan 8.370 nan 0.000 0.509 48 N N 0.351 119.078 118.700 0.045 0.000 2.299 48 N HA 0.158 4.899 4.740 0.001 0.000 0.187 48 N C -0.086 175.480 175.510 0.094 0.000 1.099 48 N CA 0.063 53.153 53.050 0.066 0.000 0.867 48 N CB 1.112 39.628 38.487 0.048 0.000 0.974 48 N HN 0.333 nan 8.380 nan 0.000 0.477 49 I N 1.600 122.205 120.570 0.059 0.000 2.312 49 I HA 0.074 4.244 4.170 0.001 0.000 0.291 49 I C 0.388 176.526 176.117 0.035 0.000 1.031 49 I CA -0.200 61.120 61.300 0.034 0.000 1.293 49 I CB 1.098 39.102 38.000 0.006 0.000 1.403 49 I HN -0.110 nan 8.210 nan 0.000 0.484 50 T N 4.329 118.888 114.554 0.009 0.000 2.841 50 T HA 0.668 5.019 4.350 0.001 0.000 0.283 50 T C -0.771 173.863 174.700 -0.110 0.000 1.000 50 T CA -0.634 61.461 62.100 -0.008 0.000 0.977 50 T CB 1.793 70.707 68.868 0.077 0.000 0.979 50 T HN 0.181 nan 8.240 nan 0.000 0.446 51 V N 4.132 123.999 119.914 -0.079 0.000 2.487 51 V HA 0.573 4.694 4.120 0.001 0.000 0.298 51 V C -0.515 175.500 176.094 -0.132 0.000 1.028 51 V CA -0.714 61.492 62.300 -0.156 0.000 0.860 51 V CB 1.829 33.565 31.823 -0.145 0.000 0.991 51 V HN 0.910 nan 8.190 nan 0.000 0.427 52 V N 4.193 123.979 119.914 -0.213 0.000 2.350 52 V HA 0.385 4.506 4.120 0.001 0.000 0.285 52 V C -0.903 175.106 176.094 -0.142 0.000 1.014 52 V CA -0.797 61.442 62.300 -0.102 0.000 0.831 52 V CB 1.354 33.130 31.823 -0.079 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.061 126.353 121.300 -0.012 0.000 2.388 53 W HA 0.550 5.210 4.660 0.001 0.000 0.308 53 W C 0.278 176.802 176.519 0.008 0.000 1.263 53 W CA -0.463 56.882 57.345 0.000 0.000 1.286 53 W CB 1.135 30.599 29.460 0.007 0.000 1.294 53 W HN 0.532 nan 8.180 nan 0.000 0.493 54 V N 3.041 123.069 119.914 0.190 0.000 2.834 54 V HA 0.528 4.648 4.120 0.001 0.000 0.313 54 V C -1.520 174.691 176.094 0.195 0.000 1.060 54 V CA -2.298 60.094 62.300 0.153 0.000 0.989 54 V CB 1.601 33.474 31.823 0.084 0.000 1.041 54 V HN 0.310 nan 8.190 nan 0.000 0.459 55 P HA 0.073 nan 4.420 nan 0.000 0.210 55 P C 0.737 178.172 177.300 0.226 0.000 1.191 55 P CA 1.561 64.762 63.100 0.167 0.000 0.917 55 P CB -0.012 31.758 31.700 0.117 0.000 0.778 56 G N -1.772 107.165 108.800 0.228 0.000 2.491 56 G HA2 0.441 4.402 3.960 0.001 0.000 0.327 56 G HA3 0.441 4.402 3.960 0.001 0.000 0.327 56 G C 0.967 175.997 174.900 0.217 0.000 1.189 56 G CA 0.132 45.410 45.100 0.297 0.000 0.956 56 G HN 0.206 nan 8.290 nan 0.000 0.491 57 A N -0.368 122.565 122.820 0.189 0.000 2.014 57 A HA -0.011 4.310 4.320 0.001 0.000 0.218 57 A C 1.880 179.536 177.584 0.120 0.000 1.163 57 A CA 1.277 53.372 52.037 0.097 0.000 0.652 57 A CB -0.604 18.416 19.000 0.033 0.000 0.808 57 A HN 0.751 nan 8.150 nan 0.000 0.449 58 Y N 1.511 121.838 120.300 0.044 0.000 2.315 58 Y HA -0.185 4.366 4.550 0.001 0.000 0.288 58 Y C 1.921 177.841 175.900 0.034 0.000 1.154 58 Y CA 1.873 59.992 58.100 0.032 0.000 1.229 58 Y CB 0.132 38.622 38.460 0.051 0.000 0.980 58 Y HN 0.437 nan 8.280 nan 0.000 0.540 59 E N -0.205 120.019 120.200 0.040 0.000 2.318 59 E HA -0.080 4.270 4.350 0.001 0.000 0.193 59 E C 2.353 178.916 176.600 -0.062 0.000 0.998 59 E CA 0.454 56.835 56.400 -0.031 0.000 0.859 59 E CB -0.574 29.161 29.700 0.059 0.000 0.812 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.106 122.303 121.223 -0.044 0.000 2.054 60 L HA -0.232 4.109 4.340 0.001 0.000 0.220 60 L C -0.442 176.386 176.870 -0.070 0.000 1.081 60 L CA 2.050 56.855 54.840 -0.058 0.000 0.780 60 L CB -1.996 40.026 42.059 -0.062 0.000 0.893 60 L HN 0.146 nan 8.230 nan 0.000 0.438 61 P HA -0.225 nan 4.420 nan 0.000 0.210 61 P C 2.006 179.263 177.300 -0.073 0.000 1.189 61 P CA 1.300 64.351 63.100 -0.082 0.000 0.920 61 P CB -0.041 31.587 31.700 -0.120 0.000 0.782 62 L N -1.032 120.137 121.223 -0.090 0.000 2.030 62 L HA -0.337 4.003 4.340 0.001 0.000 0.222 62 L C 2.244 179.092 176.870 -0.036 0.000 1.082 62 L CA 2.460 57.265 54.840 -0.058 0.000 0.785 62 L CB -1.151 40.873 42.059 -0.057 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.544 122.254 122.820 -0.037 0.000 1.865 63 A HA -0.296 4.024 4.320 0.001 0.000 0.217 63 A C 2.321 179.881 177.584 -0.040 0.000 1.191 63 A CA 2.866 54.885 52.037 -0.030 0.000 0.623 63 A CB -1.187 17.793 19.000 -0.034 0.000 0.826 63 A HN 0.627 nan 8.150 nan 0.000 0.444 64 T N -1.870 112.652 114.554 -0.053 0.000 2.867 64 T HA -0.168 4.183 4.350 0.001 0.000 0.268 64 T C 1.733 176.417 174.700 -0.026 0.000 1.057 64 T CA 1.693 63.760 62.100 -0.055 0.000 1.136 64 T CB -0.359 68.474 68.868 -0.060 0.000 0.874 64 T HN 0.638 nan 8.240 nan 0.000 0.466 65 E N 1.320 121.507 120.200 -0.021 0.000 2.023 65 E HA -0.151 4.199 4.350 0.001 0.000 0.196 65 E C 2.527 179.133 176.600 0.010 0.000 1.003 65 E CA 1.269 57.665 56.400 -0.007 0.000 0.809 65 E CB -0.663 29.028 29.700 -0.015 0.000 0.755 65 E HN 0.636 nan 8.360 nan 0.000 0.449 66 A N 1.484 124.309 122.820 0.010 0.000 1.881 66 A HA -0.252 4.069 4.320 0.001 0.000 0.219 66 A C 2.311 179.930 177.584 0.060 0.000 1.215 66 A CA 2.042 54.096 52.037 0.028 0.000 0.648 66 A CB -1.111 17.904 19.000 0.025 0.000 0.832 66 A HN 0.396 nan 8.150 nan 0.000 0.455 67 L N -1.298 119.960 121.223 0.059 0.000 2.079 67 L HA -0.239 4.101 4.340 0.001 0.000 0.210 67 L C 3.049 180.035 176.870 0.193 0.000 1.081 67 L CA 1.272 56.194 54.840 0.137 0.000 0.752 67 L CB -0.663 41.371 42.059 -0.042 0.000 0.896 67 L HN 0.514 nan 8.230 nan 0.000 0.433 68 A N -0.405 122.472 122.820 0.095 0.000 1.898 68 A HA -0.101 4.220 4.320 0.001 0.000 0.214 68 A C 2.293 179.916 177.584 0.064 0.000 1.183 68 A CA 0.845 52.933 52.037 0.085 0.000 0.622 68 A CB -0.169 18.856 19.000 0.042 0.000 0.824 68 A HN 0.172 nan 8.150 nan 0.000 0.444 69 K N 0.465 120.893 120.400 0.047 0.000 2.147 69 K HA -0.121 4.200 4.320 0.001 0.000 0.205 69 K C 2.244 178.863 176.600 0.031 0.000 1.049 69 K CA 1.322 57.628 56.287 0.031 0.000 0.936 69 K CB -0.592 31.921 32.500 0.023 0.000 0.722 69 K HN 0.518 nan 8.250 nan 0.000 0.446 70 S N 0.099 115.830 115.700 0.051 0.000 2.402 70 S HA -0.164 4.306 4.470 0.001 0.000 0.233 70 S C 1.676 176.271 174.600 -0.008 0.000 1.030 70 S CA 2.108 60.328 58.200 0.033 0.000 1.003 70 S CB -0.390 62.858 63.200 0.080 0.000 0.813 70 S HN 0.550 nan 8.310 nan 0.000 0.477 71 G N -0.012 108.794 108.800 0.010 0.000 2.220 71 G HA2 -0.389 3.572 3.960 0.001 0.000 0.269 71 G HA3 -0.389 3.572 3.960 0.001 0.000 0.269 71 G C 1.037 175.880 174.900 -0.094 0.000 0.977 71 G CA 1.209 46.297 45.100 -0.021 0.000 0.634 71 G HN 1.166 nan 8.290 nan 0.000 0.539 72 K N -1.034 119.237 120.400 -0.214 0.000 2.362 72 K HA 0.386 4.706 4.320 0.001 0.000 0.200 72 K C 0.768 176.984 176.600 -0.639 0.000 1.046 72 K CA 1.522 57.513 56.287 -0.493 0.000 0.952 72 K CB -0.313 31.747 32.500 -0.734 0.000 0.753 72 K HN 0.748 nan 8.250 nan 0.000 0.466 73 Y N -0.609 119.686 120.300 -0.008 0.000 2.485 73 Y HA 0.329 4.880 4.550 0.001 0.000 0.345 73 Y C 0.656 176.551 175.900 -0.009 0.000 0.998 73 Y CA -1.532 56.562 58.100 -0.010 0.000 1.059 73 Y CB 2.178 40.630 38.460 -0.013 0.000 1.234 73 Y HN 0.019 nan 8.280 nan 0.000 0.461 74 D N 1.133 121.622 120.400 0.149 0.000 2.333 74 D HA 0.299 4.939 4.640 0.001 0.000 0.208 74 D C 0.045 176.385 176.300 0.067 0.000 0.984 74 D CA 0.786 54.832 54.000 0.077 0.000 0.873 74 D CB 0.551 41.382 40.800 0.051 0.000 0.935 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.078 122.790 122.820 0.080 0.000 2.590 75 A HA 0.453 4.774 4.320 0.001 0.000 0.294 75 A C -1.551 176.031 177.584 -0.003 0.000 1.046 75 A CA -0.619 51.439 52.037 0.034 0.000 0.684 75 A CB 1.180 20.191 19.000 0.017 0.000 1.279 75 A HN -0.110 nan 8.150 nan 0.000 0.415 76 V N 1.186 121.080 119.914 -0.032 0.000 2.540 76 V HA 0.564 4.684 4.120 0.001 0.000 0.302 76 V C -0.319 175.730 176.094 -0.076 0.000 1.035 76 V CA -0.671 61.576 62.300 -0.088 0.000 0.873 76 V CB 1.680 33.444 31.823 -0.098 0.000 0.992 76 V HN 0.785 nan 8.190 nan 0.000 0.428 77 V N 3.955 123.806 119.914 -0.104 0.000 2.370 77 V HA 0.669 4.789 4.120 0.001 0.000 0.279 77 V C 0.543 176.557 176.094 -0.132 0.000 1.029 77 V CA -0.400 61.840 62.300 -0.100 0.000 0.870 77 V CB 1.495 33.257 31.823 -0.101 0.000 0.984 77 V HN 0.987 nan 8.190 nan 0.000 0.451 78 A N 6.580 129.325 122.820 -0.125 0.000 2.253 78 A HA 0.770 5.090 4.320 0.001 0.000 0.316 78 A C -0.898 176.560 177.584 -0.210 0.000 1.327 78 A CA -0.357 51.584 52.037 -0.159 0.000 0.917 78 A CB 0.188 19.112 19.000 -0.127 0.000 1.162 78 A HN 0.610 nan 8.150 nan 0.000 0.535 79 L N 2.377 123.473 121.223 -0.211 0.000 2.322 79 L HA 0.864 5.204 4.340 0.001 0.000 0.281 79 L C 0.592 177.351 176.870 -0.185 0.000 1.014 79 L CA 0.212 54.926 54.840 -0.209 0.000 0.815 79 L CB 1.519 43.454 42.059 -0.207 0.000 1.247 79 L HN 0.934 nan 8.230 nan 0.000 0.421 80 G N 1.033 109.728 108.800 -0.174 0.000 2.523 80 G HA2 0.525 4.485 3.960 0.001 0.000 0.291 80 G HA3 0.525 4.485 3.960 0.001 0.000 0.291 80 G C -1.587 173.249 174.900 -0.108 0.000 1.450 80 G CA -0.448 44.583 45.100 -0.116 0.000 0.790 80 G HN 0.360 nan 8.290 nan 0.000 0.496 81 T N -0.063 114.452 114.554 -0.065 0.000 2.861 81 T HA 0.602 4.952 4.350 0.001 0.000 0.287 81 T C -0.793 173.865 174.700 -0.071 0.000 1.003 81 T CA -0.336 61.731 62.100 -0.054 0.000 0.977 81 T CB 1.756 70.612 68.868 -0.020 0.000 0.996 81 T HN 0.658 nan 8.240 nan 0.000 0.448 82 V N 5.197 125.096 119.914 -0.024 0.000 2.357 82 V HA 0.462 4.582 4.120 0.001 0.000 0.281 82 V C -0.289 175.918 176.094 0.188 0.000 1.015 82 V CA -0.739 61.571 62.300 0.016 0.000 0.827 82 V CB 0.915 32.710 31.823 -0.046 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.817 124.457 120.570 0.117 0.000 2.385 83 I HA 0.477 4.647 4.170 0.001 0.000 0.294 83 I C 0.712 176.902 176.117 0.123 0.000 0.988 83 I CA -0.595 60.767 61.300 0.104 0.000 1.265 83 I CB 1.334 39.336 38.000 0.003 0.000 1.388 83 I HN 0.558 nan 8.210 nan 0.000 0.480 84 R N 4.014 124.420 120.500 -0.158 0.000 2.489 84 R HA 0.330 4.670 4.340 0.001 0.000 0.287 84 R C 0.185 176.401 176.300 -0.140 0.000 1.053 84 R CA 0.137 55.984 56.100 -0.421 0.000 1.036 84 R CB 0.639 30.375 30.300 -0.941 0.000 0.966 84 R HN 0.884 nan 8.270 nan 0.000 0.432 85 G N 1.470 110.256 108.800 -0.024 0.000 2.857 85 G HA2 0.308 4.268 3.960 0.001 0.000 0.217 85 G HA3 0.308 4.268 3.960 0.001 0.000 0.217 85 G C 0.593 175.488 174.900 -0.007 0.000 1.357 85 G CA -0.276 44.828 45.100 0.007 0.000 1.033 85 G HN 0.679 nan 8.290 nan 0.000 0.571 86 G N -1.129 107.679 108.800 0.014 0.000 2.484 86 G HA2 0.251 4.212 3.960 0.001 0.000 0.218 86 G HA3 0.251 4.212 3.960 0.001 0.000 0.218 86 G C 0.983 175.900 174.900 0.028 0.000 1.130 86 G CA 1.712 46.818 45.100 0.009 0.000 0.784 86 G HN 0.957 nan 8.290 nan 0.000 0.543 87 T N -3.721 110.871 114.554 0.063 0.000 2.937 87 T HA 0.629 4.980 4.350 0.001 0.000 0.283 87 T C 1.072 175.850 174.700 0.129 0.000 1.012 87 T CA 0.080 62.237 62.100 0.095 0.000 0.997 87 T CB 1.948 70.885 68.868 0.114 0.000 1.136 87 T HN 0.196 nan 8.240 nan 0.000 0.551 88 A N -0.511 122.392 122.820 0.138 0.000 2.276 88 A HA 0.086 4.406 4.320 0.001 0.000 0.212 88 A C 1.829 179.494 177.584 0.133 0.000 1.230 88 A CA 0.297 52.395 52.037 0.102 0.000 0.844 88 A CB -1.447 17.582 19.000 0.048 0.000 0.860 88 A HN 1.049 nan 8.150 nan 0.000 0.486 89 H N -0.678 118.483 119.070 0.152 0.000 2.352 89 H HA -0.242 4.314 4.556 0.001 0.000 0.299 89 H C 1.761 177.162 175.328 0.121 0.000 1.097 89 H CA 2.231 58.384 56.048 0.175 0.000 1.311 89 H CB -0.274 29.569 29.762 0.134 0.000 1.377 89 H HN 0.612 nan 8.280 nan 0.000 0.504 90 F N 1.909 121.868 119.950 0.014 0.000 2.085 90 F HA -0.287 4.240 4.527 0.000 0.000 0.299 90 F C 2.462 178.172 175.800 -0.150 0.000 1.096 90 F CA 2.268 60.231 58.000 -0.062 0.000 1.227 90 F CB -0.356 38.626 39.000 -0.030 0.000 0.983 90 F HN 0.170 nan 8.300 nan 0.000 0.482 91 E N -0.509 119.566 120.200 -0.209 0.000 2.058 91 E HA -0.232 4.119 4.350 0.001 0.000 0.194 91 E C 1.964 178.258 176.600 -0.510 0.000 0.997 91 E CA 2.163 58.289 56.400 -0.456 0.000 0.801 91 E CB -0.517 28.830 29.700 -0.588 0.000 0.746 91 E HN 0.641 nan 8.360 nan 0.000 0.450 92 Y N -1.131 119.060 120.300 -0.182 0.000 2.365 92 Y HA -0.022 4.528 4.550 0.001 0.000 0.293 92 Y C 2.104 177.902 175.900 -0.170 0.000 1.119 92 Y CA 0.411 58.416 58.100 -0.158 0.000 1.203 92 Y CB -0.476 37.894 38.460 -0.150 0.000 1.026 92 Y HN -0.070 nan 8.280 nan 0.000 0.549 93 V N 0.036 119.839 119.914 -0.185 0.000 2.229 93 V HA -0.295 3.826 4.120 0.001 0.000 0.243 93 V C 2.568 178.625 176.094 -0.061 0.000 1.042 93 V CA 1.946 64.180 62.300 -0.110 0.000 1.000 93 V CB -1.414 30.272 31.823 -0.228 0.000 0.637 93 V HN 0.389 nan 8.190 nan 0.000 0.446 94 A N 0.335 122.995 122.820 -0.265 0.000 1.978 94 A HA -0.107 4.213 4.320 0.001 0.000 0.220 94 A C 2.294 179.818 177.584 -0.101 0.000 1.170 94 A CA 2.084 53.986 52.037 -0.225 0.000 0.636 94 A CB -1.158 17.532 19.000 -0.517 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.586 108.144 108.800 -0.117 0.000 2.454 95 G HA2 0.103 4.064 3.960 0.001 0.000 0.214 95 G HA3 0.103 4.064 3.960 0.001 0.000 0.214 95 G C 1.524 176.442 174.900 0.030 0.000 1.217 95 G CA 0.942 46.017 45.100 -0.041 0.000 0.799 95 G HN 0.739 nan 8.290 nan 0.000 0.538 96 G N 0.560 109.422 108.800 0.104 0.000 2.564 96 G HA2 0.154 4.114 3.960 0.001 0.000 0.216 96 G HA3 0.154 4.114 3.960 0.001 0.000 0.216 96 G C 1.633 176.560 174.900 0.044 0.000 1.124 96 G CA 1.492 46.668 45.100 0.126 0.000 0.764 96 G HN 0.684 nan 8.290 nan 0.000 0.550 97 A N 0.249 123.109 122.820 0.067 0.000 1.901 97 A HA 0.239 4.560 4.320 0.001 0.000 0.210 97 A C 2.530 180.202 177.584 0.146 0.000 1.208 97 A CA 1.578 53.655 52.037 0.067 0.000 0.644 97 A CB -0.628 18.422 19.000 0.083 0.000 0.863 97 A HN 0.378 nan 8.150 nan 0.000 0.454 98 S N 0.571 116.366 115.700 0.158 0.000 2.356 98 S HA -0.214 4.256 4.470 0.001 0.000 0.223 98 S C 1.731 176.304 174.600 -0.046 0.000 1.032 98 S CA 2.015 60.239 58.200 0.041 0.000 1.005 98 S CB -0.624 62.448 63.200 -0.213 0.000 0.867 98 S HN 0.697 nan 8.310 nan 0.000 0.449 99 N N 0.394 119.074 118.700 -0.034 0.000 2.250 99 N HA 0.096 4.837 4.740 0.001 0.000 0.181 99 N C 2.045 177.542 175.510 -0.022 0.000 1.017 99 N CA 0.730 53.757 53.050 -0.038 0.000 0.866 99 N CB -0.588 37.884 38.487 -0.025 0.000 0.985 99 N HN 0.486 nan 8.380 nan 0.000 0.429 100 G N 1.784 110.573 108.800 -0.018 0.000 2.514 100 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 100 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 100 G C 1.429 176.318 174.900 -0.018 0.000 1.198 100 G CA 0.697 45.776 45.100 -0.035 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.717 121.948 121.223 0.014 0.000 2.012 101 L HA -0.115 4.225 4.340 0.001 0.000 0.210 101 L C 3.465 180.348 176.870 0.023 0.000 1.073 101 L CA 1.204 56.066 54.840 0.037 0.000 0.748 101 L CB -0.485 41.647 42.059 0.122 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -1.075 121.748 122.820 0.005 0.000 1.933 102 A HA -0.240 4.080 4.320 0.001 0.000 0.218 102 A C 2.534 180.108 177.584 -0.018 0.000 1.175 102 A CA 2.090 54.114 52.037 -0.021 0.000 0.628 102 A CB -0.677 18.284 19.000 -0.065 0.000 0.814 102 A HN 0.390 nan 8.150 nan 0.000 0.444 103 S N -0.647 115.042 115.700 -0.018 0.000 2.348 103 S HA -0.138 4.332 4.470 0.001 0.000 0.221 103 S C 1.943 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.617 59.807 58.200 -0.016 0.000 1.010 103 S CB -0.602 62.587 63.200 -0.018 0.000 0.891 103 S HN 0.315 nan 8.310 nan 0.000 0.442 104 V N 2.507 122.415 119.914 -0.010 0.000 2.250 104 V HA -0.292 3.829 4.120 0.001 0.000 0.250 104 V C 2.865 178.959 176.094 -0.001 0.000 1.060 104 V CA 2.179 64.475 62.300 -0.007 0.000 1.030 104 V CB -1.493 30.324 31.823 -0.009 0.000 0.643 104 V HN 0.649 nan 8.190 nan 0.000 0.445 105 A N -0.850 121.971 122.820 0.001 0.000 1.883 105 A HA -0.361 3.960 4.320 0.001 0.000 0.217 105 A C 2.269 179.853 177.584 0.000 0.000 1.186 105 A CA 2.436 54.475 52.037 0.003 0.000 0.624 105 A CB -0.656 18.347 19.000 0.006 0.000 0.822 105 A HN 0.673 nan 8.150 nan 0.000 0.444 106 Q N -0.802 118.996 119.800 -0.004 0.000 2.124 106 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 106 Q C 1.021 177.018 176.000 -0.004 0.000 0.977 106 Q CA 1.895 57.695 55.803 -0.006 0.000 0.850 106 Q CB -0.111 28.621 28.738 -0.010 0.000 0.901 106 Q HN 0.634 nan 8.270 nan 0.000 0.429 107 D N -0.348 120.050 120.400 -0.003 0.000 2.201 107 D HA -0.081 4.559 4.640 0.001 0.000 0.209 107 D C 2.014 178.314 176.300 0.002 0.000 0.961 107 D CA 1.436 55.435 54.000 -0.002 0.000 0.861 107 D CB -0.209 40.589 40.800 -0.002 0.000 0.997 107 D HN 0.335 nan 8.370 nan 0.000 0.486 108 S N -0.473 115.229 115.700 0.004 0.000 2.489 108 S HA 0.150 4.621 4.470 0.001 0.000 0.228 108 S C 1.926 176.531 174.600 0.009 0.000 0.995 108 S CA 1.060 59.265 58.200 0.009 0.000 0.934 108 S CB -0.046 63.162 63.200 0.014 0.000 0.771 108 S HN 0.317 nan 8.310 nan 0.000 0.522 109 G N 0.437 109.241 108.800 0.007 0.000 2.189 109 G HA2 -0.267 3.693 3.960 0.001 0.000 0.267 109 G HA3 -0.267 3.693 3.960 0.001 0.000 0.267 109 G C 0.137 175.043 174.900 0.010 0.000 0.975 109 G CA 0.359 45.463 45.100 0.006 0.000 0.644 109 G HN 0.792 nan 8.290 nan 0.000 0.537 110 V N 1.948 121.871 119.914 0.015 0.000 2.583 110 V HA 0.424 4.544 4.120 0.001 0.000 0.287 110 V C -1.519 174.585 176.094 0.016 0.000 1.051 110 V CA -1.425 60.887 62.300 0.021 0.000 1.010 110 V CB 1.379 33.222 31.823 0.032 0.000 0.988 110 V HN 0.108 nan 8.190 nan 0.000 0.478 111 P HA 0.220 nan 4.420 nan 0.000 0.271 111 P C -0.875 176.431 177.300 0.010 0.000 1.220 111 P CA 0.018 63.126 63.100 0.012 0.000 0.768 111 P CB 0.625 32.332 31.700 0.012 0.000 0.848 112 V N 3.089 123.011 119.914 0.014 0.000 2.448 112 V HA 0.608 4.728 4.120 0.001 0.000 0.295 112 V C 0.218 176.335 176.094 0.038 0.000 1.025 112 V CA -0.910 61.399 62.300 0.016 0.000 0.859 112 V CB 1.541 33.377 31.823 0.021 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.434 127.268 122.820 0.024 0.000 2.289 113 A HA 0.661 4.982 4.320 0.001 0.000 0.298 113 A C -0.669 176.955 177.584 0.067 0.000 1.208 113 A CA -0.297 51.764 52.037 0.040 0.000 0.845 113 A CB 0.119 19.119 19.000 -0.000 0.000 1.125 113 A HN 0.792 nan 8.150 nan 0.000 0.517 114 F N 3.762 123.690 119.950 -0.036 0.000 2.567 114 F HA 0.469 4.996 4.527 0.001 0.000 0.352 114 F C 1.065 176.844 175.800 -0.034 0.000 1.229 114 F CA -0.295 57.683 58.000 -0.037 0.000 1.228 114 F CB 0.308 39.289 39.000 -0.032 0.000 1.568 114 F HN 0.512 nan 8.300 nan 0.000 0.634 115 G N 4.989 113.602 108.800 -0.313 0.000 4.198 115 G HA2 0.434 4.395 3.960 0.001 0.000 0.282 115 G HA3 0.434 4.395 3.960 0.001 0.000 0.282 115 G C -1.083 173.562 174.900 -0.426 0.000 1.262 115 G CA -0.282 44.652 45.100 -0.277 0.000 1.473 115 G HN 0.340 nan 8.290 nan 0.000 0.624 116 V N 1.643 121.078 119.914 -0.798 0.000 2.357 116 V HA 0.366 4.486 4.120 0.001 0.000 0.284 116 V C 0.397 176.294 176.094 -0.328 0.000 1.018 116 V CA -0.978 60.936 62.300 -0.645 0.000 0.841 116 V CB 1.477 32.748 31.823 -0.921 0.000 0.991 116 V HN 0.276 nan 8.190 nan 0.000 0.437 117 L N 4.717 125.851 121.223 -0.149 0.000 2.416 117 L HA 0.395 4.736 4.340 0.001 0.000 0.272 117 L C 0.508 177.396 176.870 0.030 0.000 1.161 117 L CA 0.248 55.071 54.840 -0.028 0.000 0.845 117 L CB 1.076 43.128 42.059 -0.012 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.459 113.162 114.554 0.111 0.000 3.226 118 T HA 0.334 4.684 4.350 0.001 0.000 0.378 118 T C -0.026 174.827 174.700 0.255 0.000 1.380 118 T CA -0.837 61.395 62.100 0.221 0.000 1.396 118 T CB 0.579 69.578 68.868 0.218 0.000 1.044 118 T HN 0.669 nan 8.240 nan 0.000 0.586 119 T N -0.871 113.797 114.554 0.190 0.000 2.922 119 T HA 0.564 4.915 4.350 0.001 0.000 0.281 119 T C 0.597 175.267 174.700 -0.050 0.000 1.005 119 T CA -0.830 61.311 62.100 0.067 0.000 0.982 119 T CB 1.803 70.692 68.868 0.036 0.000 1.158 119 T HN 0.127 nan 8.240 nan 0.000 0.566 120 E N 0.251 120.395 120.200 -0.094 0.000 2.307 120 E HA 0.172 4.522 4.350 0.001 0.000 0.195 120 E C 0.866 177.396 176.600 -0.117 0.000 0.975 120 E CA 0.369 56.667 56.400 -0.170 0.000 0.878 120 E CB 0.332 29.951 29.700 -0.135 0.000 0.845 120 E HN 0.767 nan 8.360 nan 0.000 0.488 121 S N -0.759 114.903 115.700 -0.064 0.000 2.618 121 S HA 0.387 4.857 4.470 0.001 0.000 0.277 121 S C 0.748 175.334 174.600 -0.024 0.000 1.138 121 S CA -0.702 57.471 58.200 -0.045 0.000 0.844 121 S CB 0.970 64.147 63.200 -0.037 0.000 1.127 121 S HN -0.151 nan 8.310 nan 0.000 0.474 122 I N 1.187 121.743 120.570 -0.024 0.000 2.286 122 I HA -0.040 4.130 4.170 0.001 0.000 0.248 122 I C 2.663 178.781 176.117 0.002 0.000 1.115 122 I CA 1.719 63.010 61.300 -0.015 0.000 1.392 122 I CB -0.896 37.080 38.000 -0.040 0.000 1.065 122 I HN 0.956 nan 8.210 nan 0.000 0.418 123 E N 1.246 121.443 120.200 -0.005 0.000 2.065 123 E HA -0.313 4.037 4.350 0.001 0.000 0.201 123 E C 2.159 178.767 176.600 0.014 0.000 1.016 123 E CA 2.055 58.458 56.400 0.005 0.000 0.818 123 E CB -0.333 29.364 29.700 -0.004 0.000 0.749 123 E HN 0.568 nan 8.360 nan 0.000 0.453 124 Q N -0.469 119.335 119.800 0.007 0.000 2.084 124 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 124 Q C 2.291 178.305 176.000 0.023 0.000 0.978 124 Q CA 1.446 57.256 55.803 0.012 0.000 0.844 124 Q CB -0.291 28.450 28.738 0.006 0.000 0.898 124 Q HN 0.458 nan 8.270 nan 0.000 0.426 125 A N 1.280 124.117 122.820 0.028 0.000 1.908 125 A HA -0.195 4.125 4.320 0.001 0.000 0.218 125 A C 2.010 179.624 177.584 0.050 0.000 1.181 125 A CA 1.301 53.361 52.037 0.038 0.000 0.627 125 A CB -0.651 18.375 19.000 0.043 0.000 0.818 125 A HN 0.306 nan 8.150 nan 0.000 0.445 126 I N -0.060 120.547 120.570 0.062 0.000 2.361 126 I HA -0.230 3.940 4.170 0.001 0.000 0.251 126 I C 2.154 178.301 176.117 0.049 0.000 1.133 126 I CA 1.550 62.896 61.300 0.077 0.000 1.413 126 I CB -1.575 36.479 38.000 0.090 0.000 1.073 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.818 121.040 120.200 0.036 0.000 2.204 127 E HA -0.155 4.196 4.350 0.001 0.000 0.194 127 E C 1.936 178.549 176.600 0.022 0.000 0.989 127 E CA 0.813 57.229 56.400 0.026 0.000 0.824 127 E CB 0.017 29.729 29.700 0.020 0.000 0.756 127 E HN 0.474 nan 8.360 nan 0.000 0.477 128 R N -0.509 120.005 120.500 0.023 0.000 2.362 128 R HA 0.226 4.566 4.340 0.001 0.000 0.227 128 R C 0.786 177.093 176.300 0.010 0.000 0.905 128 R CA 0.202 56.311 56.100 0.016 0.000 1.067 128 R CB 0.865 31.176 30.300 0.018 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.574 123.404 122.820 0.016 0.000 2.684 129 A HA 0.451 4.771 4.320 0.001 0.000 0.288 129 A C 0.751 178.337 177.584 0.003 0.000 1.337 129 A CA 0.188 52.231 52.037 0.009 0.000 0.946 129 A CB 0.072 19.087 19.000 0.024 0.000 1.093 129 A HN 0.293 nan 8.150 nan 0.000 0.543 130 G N -0.653 108.149 108.800 0.003 0.000 2.245 130 G HA2 -0.015 3.946 3.960 0.001 0.000 0.130 130 G HA3 -0.015 3.946 3.960 0.001 0.000 0.130 130 G C 0.243 175.147 174.900 0.005 0.000 1.040 130 G CA 0.576 45.676 45.100 -0.000 0.000 0.713 130 G HN 1.384 nan 8.290 nan 0.000 0.488 131 T N -3.222 111.339 114.554 0.010 0.000 2.442 131 T HA 0.511 4.862 4.350 0.001 0.000 0.196 131 T C 1.569 176.275 174.700 0.011 0.000 0.744 131 T CA 0.658 62.765 62.100 0.012 0.000 1.320 131 T CB 0.395 69.274 68.868 0.019 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 2.077 132 K HA -0.046 4.275 4.320 0.001 0.000 0.213 132 K C 1.806 178.412 176.600 0.010 0.000 1.051 132 K CA 1.795 58.089 56.287 0.010 0.000 0.929 132 K CB -0.597 31.910 32.500 0.011 0.000 0.715 132 K HN 0.597 nan 8.250 nan 0.000 0.451 133 A N 1.109 123.935 122.820 0.011 0.000 2.797 133 A HA 0.424 4.745 4.320 0.001 0.000 0.287 133 A C 0.694 178.283 177.584 0.009 0.000 1.369 133 A CA 0.313 52.357 52.037 0.011 0.000 0.968 133 A CB -0.712 18.296 19.000 0.013 0.000 1.069 133 A HN 0.433 nan 8.150 nan 0.000 0.571 134 G N 0.444 109.248 108.800 0.007 0.000 2.569 134 G HA2 -0.257 3.703 3.960 0.001 0.000 0.259 134 G HA3 -0.257 3.703 3.960 0.001 0.000 0.259 134 G C -0.200 174.701 174.900 0.002 0.000 1.263 134 G CA 0.060 45.162 45.100 0.004 0.000 0.928 134 G HN 0.830 nan 8.290 nan 0.000 0.572 135 N N 0.450 119.148 118.700 -0.003 0.000 2.617 135 N HA 0.264 5.004 4.740 0.001 0.000 0.263 135 N C 1.127 176.629 175.510 -0.014 0.000 1.074 135 N CA -0.476 52.569 53.050 -0.009 0.000 0.841 135 N CB 1.114 39.593 38.487 -0.013 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.037 121.428 120.400 -0.015 0.000 2.286 136 K HA -0.103 4.217 4.320 0.001 0.000 0.203 136 K C 1.467 178.043 176.600 -0.041 0.000 1.045 136 K CA 1.170 57.444 56.287 -0.022 0.000 0.935 136 K CB 0.086 32.572 32.500 -0.025 0.000 0.737 136 K HN 0.606 nan 8.250 nan 0.000 0.460 137 G N 1.110 109.882 108.800 -0.047 0.000 2.484 137 G HA2 -0.259 3.702 3.960 0.001 0.000 0.215 137 G HA3 -0.259 3.702 3.960 0.001 0.000 0.215 137 G C 1.606 176.477 174.900 -0.048 0.000 1.219 137 G CA 1.021 46.084 45.100 -0.061 0.000 0.791 137 G HN 0.361 nan 8.290 nan 0.000 0.550 138 A N 0.489 123.288 122.820 -0.035 0.000 1.978 138 A HA -0.053 4.267 4.320 0.001 0.000 0.220 138 A C 2.173 179.744 177.584 -0.021 0.000 1.170 138 A CA 2.117 54.138 52.037 -0.027 0.000 0.636 138 A CB -0.441 18.547 19.000 -0.020 0.000 0.810 138 A HN 0.551 nan 8.150 nan 0.000 0.448 139 E N -0.118 120.071 120.200 -0.017 0.000 2.072 139 E HA -0.077 4.274 4.350 0.001 0.000 0.191 139 E C 2.095 178.690 176.600 -0.008 0.000 0.985 139 E CA 0.928 57.324 56.400 -0.008 0.000 0.801 139 E CB -0.250 29.449 29.700 -0.002 0.000 0.750 139 E HN 0.522 nan 8.360 nan 0.000 0.452 140 A N 1.272 124.080 122.820 -0.019 0.000 1.930 140 A HA -0.041 4.280 4.320 0.001 0.000 0.217 140 A C 2.394 179.963 177.584 -0.024 0.000 1.175 140 A CA 1.609 53.634 52.037 -0.020 0.000 0.627 140 A CB -0.700 18.272 19.000 -0.048 0.000 0.815 140 A HN 0.415 nan 8.150 nan 0.000 0.443 141 A N -0.469 122.331 122.820 -0.033 0.000 1.883 141 A HA -0.050 4.270 4.320 0.001 0.000 0.217 141 A C 2.028 179.601 177.584 -0.018 0.000 1.186 141 A CA 1.789 53.806 52.037 -0.032 0.000 0.624 141 A CB -0.576 18.402 19.000 -0.036 0.000 0.822 141 A HN 0.391 nan 8.150 nan 0.000 0.444 142 L N 0.412 121.627 121.223 -0.013 0.000 2.017 142 L HA -0.139 4.201 4.340 0.001 0.000 0.208 142 L C 3.018 179.886 176.870 -0.002 0.000 1.073 142 L CA 2.614 57.450 54.840 -0.007 0.000 0.745 142 L CB -1.406 40.650 42.059 -0.005 0.000 0.894 142 L HN 0.665 nan 8.230 nan 0.000 0.432 143 T N -3.502 111.052 114.554 0.000 0.000 2.881 143 T HA -0.136 4.214 4.350 0.001 0.000 0.270 143 T C 1.889 176.592 174.700 0.005 0.000 1.068 143 T CA 0.982 63.086 62.100 0.006 0.000 1.131 143 T CB -0.510 68.366 68.868 0.014 0.000 0.871 143 T HN 0.253 nan 8.240 nan 0.000 0.479 144 A N 2.220 125.040 122.820 -0.000 0.000 1.835 144 A HA 0.126 4.447 4.320 0.001 0.000 0.215 144 A C 2.432 180.017 177.584 0.001 0.000 1.199 144 A CA 1.509 53.545 52.037 -0.002 0.000 0.615 144 A CB -1.036 17.957 19.000 -0.012 0.000 0.838 144 A HN 0.514 nan 8.150 nan 0.000 0.444 145 L N -0.802 120.421 121.223 -0.001 0.000 1.971 145 L HA -0.289 4.052 4.340 0.001 0.000 0.215 145 L C 2.736 179.608 176.870 0.004 0.000 1.072 145 L CA 2.197 57.038 54.840 0.002 0.000 0.758 145 L CB -0.775 41.284 42.059 0.000 0.000 0.889 145 L HN 0.627 nan 8.230 nan 0.000 0.433 146 E N -0.263 119.939 120.200 0.003 0.000 2.114 146 E HA -0.287 4.064 4.350 0.001 0.000 0.199 146 E C 2.340 178.942 176.600 0.004 0.000 1.008 146 E CA 1.475 57.877 56.400 0.003 0.000 0.810 146 E CB 0.049 29.751 29.700 0.003 0.000 0.739 146 E HN 0.303 nan 8.360 nan 0.000 0.456 147 M N 0.304 119.907 119.600 0.005 0.000 2.117 147 M HA -0.142 4.338 4.480 0.001 0.000 0.262 147 M C 2.311 178.615 176.300 0.007 0.000 1.065 147 M CA 1.176 56.480 55.300 0.006 0.000 1.114 147 M CB -0.746 31.859 32.600 0.007 0.000 1.361 147 M HN 0.256 nan 8.290 nan 0.000 0.408 148 I N 0.628 121.202 120.570 0.008 0.000 2.118 148 I HA -0.387 3.783 4.170 0.001 0.000 0.241 148 I C 1.996 178.117 176.117 0.007 0.000 1.070 148 I CA 1.384 62.690 61.300 0.009 0.000 1.327 148 I CB -0.640 37.367 38.000 0.011 0.000 1.034 148 I HN 0.326 nan 8.210 nan 0.000 0.405 149 N N 0.480 119.184 118.700 0.006 0.000 2.106 149 N HA -0.121 4.620 4.740 0.001 0.000 0.188 149 N C 1.888 177.400 175.510 0.003 0.000 1.029 149 N CA 1.136 54.188 53.050 0.004 0.000 0.848 149 N CB -0.772 37.717 38.487 0.003 0.000 1.007 149 N HN 0.138 nan 8.380 nan 0.000 0.423 150 V N 1.692 121.608 119.914 0.003 0.000 2.324 150 V HA -0.228 3.893 4.120 0.001 0.000 0.250 150 V C 2.353 178.449 176.094 0.002 0.000 1.060 150 V CA 1.409 63.710 62.300 0.002 0.000 1.042 150 V CB -0.603 31.222 31.823 0.002 0.000 0.650 150 V HN 0.256 nan 8.190 nan 0.000 0.450 151 L N -0.439 120.786 121.223 0.003 0.000 1.988 151 L HA -0.189 4.152 4.340 0.001 0.000 0.207 151 L C 2.618 179.490 176.870 0.003 0.000 1.071 151 L CA 2.069 56.911 54.840 0.003 0.000 0.744 151 L CB -0.668 41.394 42.059 0.005 0.000 0.893 151 L HN 0.282 nan 8.230 nan 0.000 0.433 152 K N 0.701 121.103 120.400 0.003 0.000 2.189 152 K HA -0.215 4.105 4.320 0.001 0.000 0.207 152 K C 1.383 177.984 176.600 0.002 0.000 1.046 152 K CA 1.469 57.757 56.287 0.003 0.000 0.928 152 K CB -0.110 32.392 32.500 0.003 0.000 0.720 152 K HN 0.312 nan 8.250 nan 0.000 0.458 153 A N 1.308 124.129 122.820 0.001 0.000 2.324 153 A HA 0.241 4.561 4.320 0.001 0.000 0.240 153 A C 0.065 177.650 177.584 0.000 0.000 1.347 153 A CA 0.012 52.050 52.037 0.001 0.000 1.036 153 A CB -0.858 18.142 19.000 0.001 0.000 0.917 153 A HN 0.389 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 0.001 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