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_u 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 5.059 123.759 118.700 -0.001 0.000 2.524 2 N HA 0.798 5.538 4.740 0.000 0.000 0.283 2 N C -1.327 174.182 175.510 -0.001 0.000 1.142 2 N CA -0.684 52.365 53.050 -0.001 0.000 0.984 2 N CB 1.565 40.052 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 1.047 121.617 120.570 -0.001 0.000 2.730 3 I HA 0.363 4.533 4.170 0.000 0.000 0.298 3 I C -0.658 175.458 176.117 -0.000 0.000 1.089 3 I CA -1.020 60.280 61.300 -0.001 0.000 1.041 3 I CB 2.163 40.163 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.281 125.851 120.570 -0.000 0.000 2.382 4 I HA 0.338 4.508 4.170 0.000 0.000 0.285 4 I C -0.600 175.517 176.117 0.000 0.000 1.007 4 I CA -0.670 60.630 61.300 -0.000 0.000 1.142 4 I CB 1.098 39.098 38.000 -0.000 0.000 1.289 4 I HN 0.379 nan 8.210 nan 0.000 0.453 5 K N 5.535 125.935 120.400 0.000 0.000 2.274 5 K HA 0.766 5.086 4.320 0.000 0.000 0.262 5 K C -0.496 176.105 176.600 0.001 0.000 0.961 5 K CA -0.528 55.760 56.287 0.001 0.000 0.833 5 K CB 2.833 35.333 32.500 0.001 0.000 1.102 5 K HN 0.627 nan 8.250 nan 0.000 0.436 6 A N 2.749 125.570 122.820 0.001 0.000 2.256 6 A HA 0.362 4.682 4.320 0.000 0.000 0.318 6 A C -0.409 177.176 177.584 0.002 0.000 1.103 6 A CA -0.708 51.330 52.037 0.001 0.000 0.860 6 A CB 0.703 19.705 19.000 0.002 0.000 1.182 6 A HN 0.876 nan 8.150 nan 0.000 0.501 7 N N -0.648 118.053 118.700 0.002 0.000 2.404 7 N HA 0.365 5.105 4.740 0.000 0.000 0.297 7 N C 0.670 176.181 175.510 0.002 0.000 1.163 7 N CA -0.074 52.977 53.050 0.001 0.000 0.864 7 N CB 1.947 40.435 38.487 0.001 0.000 1.247 7 N HN 0.480 nan 8.380 nan 0.000 0.510 8 V N -0.663 119.251 119.914 0.001 0.000 3.235 8 V HA 0.347 4.467 4.120 0.000 0.000 0.259 8 V C 0.927 177.021 176.094 0.001 0.000 1.133 8 V CA 0.232 62.532 62.300 0.001 0.000 1.128 8 V CB -0.793 31.030 31.823 -0.000 0.000 0.757 8 V HN 0.593 nan 8.190 nan 0.000 0.469 9 A N 0.737 123.558 122.820 0.001 0.000 2.454 9 A HA 0.763 5.083 4.320 0.000 0.000 0.260 9 A C 0.411 177.996 177.584 0.003 0.000 1.106 9 A CA 0.508 52.547 52.037 0.002 0.000 0.780 9 A CB -0.064 18.937 19.000 0.001 0.000 1.044 9 A HN 1.728 nan 8.150 nan 0.000 0.498 10 A N 4.753 127.575 122.820 0.004 0.000 2.893 10 A HA 0.585 4.905 4.320 0.000 0.000 0.298 10 A C -2.077 175.511 177.584 0.007 0.000 1.227 10 A CA -0.510 51.530 52.037 0.005 0.000 0.845 10 A CB 0.651 19.655 19.000 0.006 0.000 1.430 10 A HN 0.520 nan 8.150 nan 0.000 0.493 11 P HA 0.042 nan 4.420 nan 0.000 0.218 11 P C 0.838 178.143 177.300 0.008 0.000 1.152 11 P CA 1.741 64.845 63.100 0.006 0.000 0.826 11 P CB -0.028 31.675 31.700 0.005 0.000 0.790 12 D N -0.231 120.173 120.400 0.007 0.000 2.332 12 D HA 0.359 4.999 4.640 0.000 0.000 0.244 12 D C 0.986 177.292 176.300 0.009 0.000 1.136 12 D CA 0.208 54.211 54.000 0.006 0.000 0.884 12 D CB -0.364 40.437 40.800 0.003 0.000 0.906 12 D HN 0.367 nan 8.370 nan 0.000 0.520 13 A N -0.653 122.176 122.820 0.015 0.000 2.302 13 A HA 0.817 5.137 4.320 0.000 0.000 0.285 13 A C 0.703 178.309 177.584 0.038 0.000 1.105 13 A CA 0.106 52.158 52.037 0.024 0.000 0.816 13 A CB 0.653 19.668 19.000 0.025 0.000 1.067 13 A HN 0.923 nan 8.150 nan 0.000 0.489 14 R N 0.799 121.335 120.500 0.060 0.000 2.409 14 R HA 0.640 4.980 4.340 0.000 0.000 0.313 14 R C -1.308 175.110 176.300 0.197 0.000 0.953 14 R CA -0.428 55.739 56.100 0.111 0.000 0.849 14 R CB 0.829 31.172 30.300 0.072 0.000 1.171 14 R HN 0.966 nan 8.270 nan 0.000 0.458 15 V N 1.209 121.219 119.914 0.160 0.000 2.628 15 V HA 0.878 4.998 4.120 0.000 0.000 0.306 15 V C 0.123 176.181 176.094 -0.061 0.000 1.045 15 V CA -0.952 61.389 62.300 0.069 0.000 0.905 15 V CB 1.939 33.767 31.823 0.008 0.000 0.997 15 V HN 1.128 nan 8.190 nan 0.000 0.436 16 A N 5.401 128.055 122.820 -0.278 0.000 2.318 16 A HA 0.872 5.193 4.320 0.000 0.000 0.324 16 A C -0.754 176.650 177.584 -0.300 0.000 1.170 16 A CA -0.506 51.231 52.037 -0.500 0.000 0.810 16 A CB 0.627 19.008 19.000 -1.032 0.000 1.198 16 A HN 0.760 nan 8.150 nan 0.000 0.484 17 I N 2.455 122.867 120.570 -0.264 0.000 2.354 17 I HA 0.339 4.509 4.170 0.000 0.000 0.292 17 I C 0.182 176.134 176.117 -0.275 0.000 0.989 17 I CA -0.315 60.840 61.300 -0.240 0.000 1.188 17 I CB 2.161 40.022 38.000 -0.231 0.000 1.342 17 I HN 0.720 nan 8.210 nan 0.000 0.457 18 T N 5.072 119.478 114.554 -0.246 0.000 2.758 18 T HA 0.652 5.003 4.350 0.000 0.000 0.285 18 T C -0.365 174.173 174.700 -0.271 0.000 0.981 18 T CA -0.578 61.379 62.100 -0.238 0.000 0.965 18 T CB 1.212 69.983 68.868 -0.162 0.000 0.927 18 T HN 0.286 nan 8.240 nan 0.000 0.448 19 I N 2.328 122.673 120.570 -0.376 0.000 2.530 19 I HA 0.582 4.752 4.170 0.000 0.000 0.297 19 I C 0.360 176.393 176.117 -0.141 0.000 1.011 19 I CA -1.392 59.676 61.300 -0.386 0.000 1.107 19 I CB 1.981 39.478 38.000 -0.837 0.000 1.285 19 I HN 0.859 nan 8.210 nan 0.000 0.436 20 A N 5.914 128.727 122.820 -0.012 0.000 2.328 20 A HA 0.339 4.659 4.320 0.000 0.000 0.284 20 A C 1.163 178.941 177.584 0.323 0.000 1.160 20 A CA -0.555 51.575 52.037 0.155 0.000 0.818 20 A CB 0.389 19.464 19.000 0.125 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.437 123.201 120.500 0.440 0.000 2.153 21 R HA 0.012 4.352 4.340 0.000 0.000 0.218 21 R C 0.129 176.649 176.300 0.367 0.000 1.072 21 R CA 0.210 56.582 56.100 0.453 0.000 0.990 21 R CB -0.192 30.269 30.300 0.268 0.000 0.889 21 R HN 0.463 nan 8.270 nan 0.000 0.452 22 F N 3.819 123.861 119.950 0.154 0.000 2.602 22 F HA 0.025 4.552 4.527 0.000 0.000 0.385 22 F C 0.135 176.014 175.800 0.131 0.000 1.063 22 F CA 0.139 58.212 58.000 0.122 0.000 1.233 22 F CB -0.106 38.961 39.000 0.111 0.000 1.067 22 F HN 0.305 nan 8.300 nan 0.000 0.564 23 N N 2.454 121.497 118.700 0.572 0.000 2.901 23 N HA -0.279 4.461 4.740 0.000 0.000 0.248 23 N C 1.411 177.080 175.510 0.264 0.000 1.044 23 N CA 1.210 54.416 53.050 0.261 0.000 0.847 23 N CB -1.337 37.160 38.487 0.016 0.000 1.127 23 N HN 0.850 nan 8.380 nan 0.000 0.562 24 Q N -0.727 119.252 119.800 0.299 0.000 2.248 24 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 24 Q C 1.786 177.925 176.000 0.231 0.000 0.984 24 Q CA 1.536 57.504 55.803 0.275 0.000 0.875 24 Q CB -0.539 28.351 28.738 0.252 0.000 0.910 24 Q HN 0.471 nan 8.270 nan 0.000 0.433 25 F N 0.882 120.897 119.950 0.109 0.000 2.184 25 F HA -0.201 4.326 4.527 0.000 0.000 0.301 25 F C 1.547 177.386 175.800 0.066 0.000 1.076 25 F CA 1.607 59.654 58.000 0.077 0.000 1.295 25 F CB 0.053 39.092 39.000 0.066 0.000 1.026 25 F HN 0.113 nan 8.300 nan 0.000 0.494 26 I N -0.646 120.102 120.570 0.296 0.000 2.729 26 I HA -0.170 4.000 4.170 0.000 0.000 0.256 26 I C 1.880 178.043 176.117 0.076 0.000 1.115 26 I CA 0.391 61.794 61.300 0.173 0.000 1.446 26 I CB -0.463 37.645 38.000 0.179 0.000 1.176 26 I HN -0.044 nan 8.210 nan 0.000 0.446 27 N N 1.165 119.924 118.700 0.099 0.000 2.258 27 N HA -0.204 4.536 4.740 0.000 0.000 0.187 27 N C 1.267 176.814 175.510 0.061 0.000 1.012 27 N CA 1.297 54.386 53.050 0.065 0.000 0.870 27 N CB -0.465 38.085 38.487 0.105 0.000 0.977 27 N HN 0.331 nan 8.380 nan 0.000 0.434 28 D N 0.145 120.602 120.400 0.096 0.000 2.092 28 D HA -0.115 4.525 4.640 0.000 0.000 0.193 28 D C 1.870 178.174 176.300 0.007 0.000 0.994 28 D CA 0.975 55.024 54.000 0.082 0.000 0.828 28 D CB -0.418 40.400 40.800 0.030 0.000 0.963 28 D HN 0.119 nan 8.370 nan 0.000 0.450 29 S N -0.404 115.276 115.700 -0.034 0.000 2.402 29 S HA -0.107 4.363 4.470 0.000 0.000 0.229 29 S C 1.896 176.478 174.600 -0.030 0.000 1.021 29 S CA 0.264 58.440 58.200 -0.040 0.000 0.974 29 S CB -0.198 62.971 63.200 -0.051 0.000 0.800 29 S HN 0.035 nan 8.310 nan 0.000 0.484 30 L N 1.299 122.505 121.223 -0.028 0.000 2.042 30 L HA -0.025 4.315 4.340 0.000 0.000 0.210 30 L C 2.188 179.020 176.870 -0.063 0.000 1.076 30 L CA 1.441 56.254 54.840 -0.045 0.000 0.749 30 L CB -1.059 40.967 42.059 -0.054 0.000 0.893 30 L HN 0.364 nan 8.230 nan 0.000 0.432 31 L N -0.401 120.782 121.223 -0.067 0.000 1.948 31 L HA -0.213 4.127 4.340 0.000 0.000 0.212 31 L C 2.188 179.027 176.870 -0.051 0.000 1.074 31 L CA 1.894 56.682 54.840 -0.085 0.000 0.753 31 L CB -1.282 40.727 42.059 -0.084 0.000 0.888 31 L HN 0.299 nan 8.230 nan 0.000 0.432 32 D N -0.158 120.227 120.400 -0.025 0.000 2.242 32 D HA -0.254 4.386 4.640 0.000 0.000 0.190 32 D C 2.030 178.315 176.300 -0.024 0.000 1.012 32 D CA 1.702 55.691 54.000 -0.018 0.000 0.875 32 D CB -0.862 39.929 40.800 -0.015 0.000 0.922 32 D HN 0.574 nan 8.370 nan 0.000 0.448 33 G N 0.616 109.399 108.800 -0.029 0.000 2.459 33 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 33 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 33 G C 1.757 176.638 174.900 -0.032 0.000 1.183 33 G CA 1.931 47.015 45.100 -0.028 0.000 0.776 33 G HN 0.472 nan 8.290 nan 0.000 0.552 34 A N 0.179 122.972 122.820 -0.045 0.000 1.865 34 A HA -0.021 4.299 4.320 0.000 0.000 0.217 34 A C 2.659 180.217 177.584 -0.044 0.000 1.191 34 A CA 2.507 54.513 52.037 -0.052 0.000 0.623 34 A CB -0.933 18.021 19.000 -0.077 0.000 0.826 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 V N 0.713 120.600 119.914 -0.045 0.000 2.252 35 V HA -0.348 3.772 4.120 0.000 0.000 0.249 35 V C 2.337 178.419 176.094 -0.021 0.000 1.056 35 V CA 2.730 65.010 62.300 -0.033 0.000 1.022 35 V CB -1.233 30.575 31.823 -0.026 0.000 0.641 35 V HN 0.788 nan 8.190 nan 0.000 0.445 36 D N 0.356 120.746 120.400 -0.018 0.000 2.106 36 D HA -0.211 4.429 4.640 0.000 0.000 0.191 36 D C 2.084 178.377 176.300 -0.012 0.000 0.997 36 D CA 1.831 55.823 54.000 -0.012 0.000 0.834 36 D CB -0.274 40.519 40.800 -0.011 0.000 0.956 36 D HN 0.395 nan 8.370 nan 0.000 0.448 37 A N 0.459 123.270 122.820 -0.016 0.000 1.859 37 A HA -0.237 4.083 4.320 0.000 0.000 0.218 37 A C 2.448 180.025 177.584 -0.012 0.000 1.209 37 A CA 2.009 54.038 52.037 -0.014 0.000 0.639 37 A CB -1.334 17.656 19.000 -0.018 0.000 0.835 37 A HN 0.428 nan 8.150 nan 0.000 0.450 38 L N -0.686 120.527 121.223 -0.016 0.000 1.976 38 L HA -0.304 4.036 4.340 0.000 0.000 0.223 38 L C 3.135 180.001 176.870 -0.006 0.000 1.081 38 L CA 2.616 57.449 54.840 -0.012 0.000 0.784 38 L CB -1.244 40.804 42.059 -0.018 0.000 0.896 38 L HN 0.779 nan 8.230 nan 0.000 0.438 39 T N -1.993 112.558 114.554 -0.006 0.000 2.612 39 T HA -0.280 4.070 4.350 0.000 0.000 0.259 39 T C 1.939 176.638 174.700 -0.001 0.000 1.065 39 T CA 1.282 63.381 62.100 -0.002 0.000 1.167 39 T CB -0.531 68.337 68.868 -0.001 0.000 0.863 39 T HN 0.268 nan 8.240 nan 0.000 0.407 40 R N 0.395 120.893 120.500 -0.003 0.000 2.091 40 R HA -0.070 4.270 4.340 0.000 0.000 0.238 40 R C 2.293 178.592 176.300 -0.002 0.000 1.136 40 R CA 1.710 57.809 56.100 -0.002 0.000 0.959 40 R CB -0.288 30.010 30.300 -0.003 0.000 0.856 40 R HN 0.460 nan 8.270 nan 0.000 0.437 41 I N -0.572 119.996 120.570 -0.003 0.000 2.512 41 I HA 0.051 4.221 4.170 0.000 0.000 0.247 41 I C 2.253 178.369 176.117 -0.001 0.000 1.094 41 I CA 1.338 62.637 61.300 -0.002 0.000 1.427 41 I CB -1.215 36.783 38.000 -0.004 0.000 1.149 41 I HN 0.362 nan 8.210 nan 0.000 0.438 42 G N -0.433 108.366 108.800 -0.002 0.000 2.985 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 42 G C 0.808 175.709 174.900 0.001 0.000 1.165 42 G CA 0.117 45.217 45.100 -0.000 0.000 0.776 42 G HN 0.360 nan 8.290 nan 0.000 0.541 43 Q N -1.538 118.263 119.800 0.001 0.000 2.460 43 Q HA -0.164 4.176 4.340 0.000 0.000 0.248 43 Q C 0.386 176.389 176.000 0.004 0.000 0.847 43 Q CA 0.389 56.194 55.803 0.003 0.000 1.214 43 Q CB -2.193 26.546 28.738 0.003 0.000 1.523 43 Q HN 0.276 nan 8.270 nan 0.000 0.602 44 V N 1.307 121.224 119.914 0.005 0.000 2.572 44 V HA 0.096 4.217 4.120 0.000 0.000 0.291 44 V C 0.880 176.980 176.094 0.009 0.000 1.039 44 V CA -0.132 62.173 62.300 0.008 0.000 1.055 44 V CB 1.197 33.025 31.823 0.008 0.000 0.969 44 V HN 0.027 nan 8.190 nan 0.000 0.482 45 K N 4.661 125.068 120.400 0.012 0.000 2.339 45 K HA 0.073 4.393 4.320 0.000 0.000 0.286 45 K C 0.977 177.587 176.600 0.016 0.000 1.050 45 K CA -0.138 56.157 56.287 0.012 0.000 0.956 45 K CB 0.701 33.208 32.500 0.011 0.000 0.990 45 K HN 0.843 nan 8.250 nan 0.000 0.475 46 D N 1.900 122.309 120.400 0.014 0.000 2.338 46 D HA -0.113 4.527 4.640 0.000 0.000 0.239 46 D C 0.012 176.326 176.300 0.023 0.000 1.095 46 D CA 0.207 54.217 54.000 0.016 0.000 0.888 46 D CB 0.008 40.816 40.800 0.013 0.000 0.899 46 D HN 0.566 nan 8.370 nan 0.000 0.525 47 D N -1.204 119.211 120.400 0.025 0.000 2.398 47 D HA 0.001 4.642 4.640 0.000 0.000 0.210 47 D C 1.023 177.349 176.300 0.043 0.000 1.094 47 D CA -0.351 53.668 54.000 0.032 0.000 0.839 47 D CB -0.016 40.799 40.800 0.024 0.000 0.963 47 D HN -0.130 nan 8.370 nan 0.000 0.506 48 N N 0.320 119.046 118.700 0.045 0.000 2.299 48 N HA 0.166 4.906 4.740 0.000 0.000 0.187 48 N C -0.073 175.494 175.510 0.095 0.000 1.099 48 N CA 0.061 53.150 53.050 0.066 0.000 0.867 48 N CB 1.117 39.633 38.487 0.048 0.000 0.974 48 N HN 0.331 nan 8.380 nan 0.000 0.477 49 I N 1.523 122.129 120.570 0.060 0.000 2.325 49 I HA 0.082 4.252 4.170 0.000 0.000 0.291 49 I C 0.391 176.530 176.117 0.037 0.000 1.019 49 I CA -0.201 61.120 61.300 0.035 0.000 1.302 49 I CB 1.175 39.178 38.000 0.006 0.000 1.401 49 I HN -0.101 nan 8.210 nan 0.000 0.485 50 T N 4.241 118.801 114.554 0.010 0.000 2.863 50 T HA 0.666 5.016 4.350 0.000 0.000 0.285 50 T C -0.821 173.815 174.700 -0.107 0.000 1.009 50 T CA -0.642 61.454 62.100 -0.005 0.000 0.989 50 T CB 1.846 70.764 68.868 0.083 0.000 1.004 50 T HN 0.185 nan 8.240 nan 0.000 0.455 51 V N 4.025 123.891 119.914 -0.079 0.000 2.444 51 V HA 0.550 4.670 4.120 0.000 0.000 0.294 51 V C -0.521 175.492 176.094 -0.136 0.000 1.022 51 V CA -0.705 61.500 62.300 -0.158 0.000 0.850 51 V CB 1.781 33.517 31.823 -0.145 0.000 0.992 51 V HN 0.911 nan 8.190 nan 0.000 0.426 52 V N 4.380 124.167 119.914 -0.213 0.000 2.350 52 V HA 0.380 4.501 4.120 0.000 0.000 0.285 52 V C -0.839 175.172 176.094 -0.138 0.000 1.014 52 V CA -0.792 61.446 62.300 -0.103 0.000 0.831 52 V CB 1.274 33.049 31.823 -0.080 0.000 1.000 52 V HN 0.891 nan 8.190 nan 0.000 0.433 53 W N 5.089 126.383 121.300 -0.011 0.000 2.388 53 W HA 0.540 5.200 4.660 0.000 0.000 0.308 53 W C 0.282 176.807 176.519 0.010 0.000 1.263 53 W CA -0.482 56.864 57.345 0.002 0.000 1.286 53 W CB 1.087 30.552 29.460 0.009 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.169 123.202 119.914 0.198 0.000 2.713 54 V HA 0.518 4.638 4.120 0.000 0.000 0.307 54 V C -1.483 174.731 176.094 0.199 0.000 1.052 54 V CA -2.319 60.075 62.300 0.157 0.000 0.967 54 V CB 1.600 33.476 31.823 0.087 0.000 1.019 54 V HN 0.307 nan 8.190 nan 0.000 0.459 55 P HA 0.056 nan 4.420 nan 0.000 0.210 55 P C 0.757 178.195 177.300 0.229 0.000 1.191 55 P CA 1.613 64.814 63.100 0.170 0.000 0.917 55 P CB -0.030 31.742 31.700 0.120 0.000 0.778 56 G N -1.837 107.102 108.800 0.233 0.000 2.521 56 G HA2 0.441 4.401 3.960 0.000 0.000 0.323 56 G HA3 0.441 4.401 3.960 0.000 0.000 0.323 56 G C 0.993 176.023 174.900 0.217 0.000 1.211 56 G CA 0.144 45.423 45.100 0.298 0.000 0.979 56 G HN 0.212 nan 8.290 nan 0.000 0.490 57 A N -0.599 122.333 122.820 0.187 0.000 2.014 57 A HA -0.001 4.319 4.320 0.000 0.000 0.218 57 A C 1.918 179.575 177.584 0.121 0.000 1.163 57 A CA 1.328 53.423 52.037 0.098 0.000 0.652 57 A CB -0.652 18.369 19.000 0.034 0.000 0.808 57 A HN 0.742 nan 8.150 nan 0.000 0.449 58 Y N 1.588 121.914 120.300 0.043 0.000 2.315 58 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 58 Y C 1.954 177.876 175.900 0.036 0.000 1.154 58 Y CA 1.937 60.057 58.100 0.033 0.000 1.229 58 Y CB 0.122 38.614 38.460 0.054 0.000 0.980 58 Y HN 0.443 nan 8.280 nan 0.000 0.540 59 E N -0.254 119.975 120.200 0.048 0.000 2.318 59 E HA -0.082 4.268 4.350 0.000 0.000 0.193 59 E C 2.367 178.932 176.600 -0.059 0.000 0.998 59 E CA 0.446 56.830 56.400 -0.026 0.000 0.859 59 E CB -0.584 29.155 29.700 0.065 0.000 0.812 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.081 122.279 121.223 -0.042 0.000 2.054 60 L HA -0.229 4.111 4.340 0.000 0.000 0.220 60 L C -0.450 176.379 176.870 -0.068 0.000 1.081 60 L CA 2.036 56.843 54.840 -0.055 0.000 0.780 60 L CB -1.959 40.066 42.059 -0.057 0.000 0.893 60 L HN 0.145 nan 8.230 nan 0.000 0.438 61 P HA -0.226 nan 4.420 nan 0.000 0.208 61 P C 1.997 179.254 177.300 -0.072 0.000 1.195 61 P CA 1.274 64.325 63.100 -0.082 0.000 0.927 61 P CB -0.046 31.581 31.700 -0.123 0.000 0.778 62 L N -1.023 120.146 121.223 -0.089 0.000 2.054 62 L HA -0.339 4.002 4.340 0.000 0.000 0.220 62 L C 2.219 179.068 176.870 -0.034 0.000 1.081 62 L CA 2.474 57.281 54.840 -0.056 0.000 0.780 62 L CB -1.132 40.895 42.059 -0.054 0.000 0.893 62 L HN -0.018 nan 8.230 nan 0.000 0.438 63 A N -0.586 122.213 122.820 -0.035 0.000 1.865 63 A HA -0.280 4.040 4.320 0.000 0.000 0.217 63 A C 2.314 179.874 177.584 -0.039 0.000 1.191 63 A CA 2.740 54.760 52.037 -0.028 0.000 0.623 63 A CB -1.126 17.856 19.000 -0.031 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -1.956 112.567 114.554 -0.052 0.000 2.867 64 T HA -0.153 4.198 4.350 0.000 0.000 0.268 64 T C 1.731 176.415 174.700 -0.026 0.000 1.057 64 T CA 1.626 63.692 62.100 -0.056 0.000 1.136 64 T CB -0.340 68.493 68.868 -0.059 0.000 0.874 64 T HN 0.634 nan 8.240 nan 0.000 0.466 65 E N 1.454 121.641 120.200 -0.021 0.000 2.023 65 E HA -0.158 4.192 4.350 0.000 0.000 0.196 65 E C 2.540 179.146 176.600 0.010 0.000 1.003 65 E CA 1.297 57.693 56.400 -0.007 0.000 0.809 65 E CB -0.679 29.012 29.700 -0.015 0.000 0.755 65 E HN 0.618 nan 8.360 nan 0.000 0.449 66 A N 1.429 124.256 122.820 0.010 0.000 1.896 66 A HA -0.253 4.067 4.320 0.000 0.000 0.220 66 A C 2.315 179.935 177.584 0.060 0.000 1.206 66 A CA 2.058 54.112 52.037 0.029 0.000 0.647 66 A CB -1.079 17.938 19.000 0.027 0.000 0.828 66 A HN 0.401 nan 8.150 nan 0.000 0.455 67 L N -1.344 119.915 121.223 0.060 0.000 2.083 67 L HA -0.216 4.124 4.340 0.000 0.000 0.209 67 L C 3.079 180.062 176.870 0.187 0.000 1.083 67 L CA 1.225 56.146 54.840 0.135 0.000 0.752 67 L CB -0.682 41.353 42.059 -0.041 0.000 0.899 67 L HN 0.502 nan 8.230 nan 0.000 0.433 68 A N -0.265 122.610 122.820 0.092 0.000 1.898 68 A HA -0.117 4.203 4.320 0.000 0.000 0.214 68 A C 2.302 179.925 177.584 0.065 0.000 1.183 68 A CA 0.961 53.047 52.037 0.083 0.000 0.622 68 A CB -0.194 18.831 19.000 0.041 0.000 0.824 68 A HN 0.184 nan 8.150 nan 0.000 0.444 69 K N 0.424 120.852 120.400 0.047 0.000 2.147 69 K HA -0.128 4.193 4.320 0.000 0.000 0.205 69 K C 2.255 178.874 176.600 0.032 0.000 1.049 69 K CA 1.358 57.664 56.287 0.031 0.000 0.936 69 K CB -0.666 31.848 32.500 0.023 0.000 0.722 69 K HN 0.523 nan 8.250 nan 0.000 0.446 70 S N 0.114 115.845 115.700 0.052 0.000 2.402 70 S HA -0.167 4.303 4.470 0.000 0.000 0.233 70 S C 1.678 176.274 174.600 -0.007 0.000 1.030 70 S CA 2.101 60.321 58.200 0.034 0.000 1.003 70 S CB -0.419 62.829 63.200 0.079 0.000 0.813 70 S HN 0.553 nan 8.310 nan 0.000 0.477 71 G N 0.030 108.837 108.800 0.012 0.000 2.220 71 G HA2 -0.401 3.559 3.960 0.000 0.000 0.269 71 G HA3 -0.401 3.559 3.960 0.000 0.000 0.269 71 G C 1.055 175.902 174.900 -0.088 0.000 0.977 71 G CA 1.228 46.318 45.100 -0.017 0.000 0.634 71 G HN 1.173 nan 8.290 nan 0.000 0.539 72 K N -1.048 119.229 120.400 -0.205 0.000 2.362 72 K HA 0.350 4.670 4.320 0.000 0.000 0.200 72 K C 0.799 177.049 176.600 -0.584 0.000 1.046 72 K CA 1.574 57.578 56.287 -0.472 0.000 0.952 72 K CB -0.333 31.736 32.500 -0.718 0.000 0.753 72 K HN 0.757 nan 8.250 nan 0.000 0.466 73 Y N -0.585 119.710 120.300 -0.008 0.000 2.485 73 Y HA 0.326 4.877 4.550 0.000 0.000 0.345 73 Y C 0.674 176.568 175.900 -0.009 0.000 0.998 73 Y CA -1.511 56.583 58.100 -0.010 0.000 1.059 73 Y CB 2.186 40.638 38.460 -0.013 0.000 1.234 73 Y HN 0.024 nan 8.280 nan 0.000 0.461 74 D N 1.174 121.664 120.400 0.150 0.000 2.323 74 D HA 0.293 4.933 4.640 0.000 0.000 0.209 74 D C 0.050 176.389 176.300 0.066 0.000 0.973 74 D CA 0.795 54.842 54.000 0.077 0.000 0.874 74 D CB 0.543 41.374 40.800 0.051 0.000 0.930 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.091 122.776 122.820 0.077 0.000 2.581 75 A HA 0.444 4.764 4.320 0.000 0.000 0.294 75 A C -1.577 176.003 177.584 -0.007 0.000 1.035 75 A CA -0.615 51.441 52.037 0.031 0.000 0.684 75 A CB 1.190 20.199 19.000 0.015 0.000 1.282 75 A HN -0.110 nan 8.150 nan 0.000 0.417 76 V N 1.378 121.271 119.914 -0.034 0.000 2.487 76 V HA 0.529 4.649 4.120 0.000 0.000 0.298 76 V C -0.265 175.782 176.094 -0.078 0.000 1.028 76 V CA -0.650 61.596 62.300 -0.090 0.000 0.860 76 V CB 1.600 33.364 31.823 -0.098 0.000 0.991 76 V HN 0.779 nan 8.190 nan 0.000 0.427 77 V N 4.099 123.951 119.914 -0.104 0.000 2.407 77 V HA 0.678 4.798 4.120 0.000 0.000 0.278 77 V C 0.567 176.582 176.094 -0.131 0.000 1.037 77 V CA -0.348 61.893 62.300 -0.099 0.000 0.900 77 V CB 1.467 33.230 31.823 -0.100 0.000 0.983 77 V HN 0.979 nan 8.190 nan 0.000 0.459 78 A N 6.477 129.223 122.820 -0.124 0.000 2.258 78 A HA 0.793 5.113 4.320 0.000 0.000 0.316 78 A C -0.980 176.481 177.584 -0.206 0.000 1.279 78 A CA -0.386 51.558 52.037 -0.154 0.000 0.876 78 A CB 0.347 19.276 19.000 -0.119 0.000 1.170 78 A HN 0.610 nan 8.150 nan 0.000 0.520 79 L N 2.319 123.418 121.223 -0.207 0.000 2.341 79 L HA 0.876 5.216 4.340 0.000 0.000 0.278 79 L C 0.542 177.303 176.870 -0.182 0.000 1.005 79 L CA 0.214 54.931 54.840 -0.206 0.000 0.818 79 L CB 1.604 43.540 42.059 -0.204 0.000 1.259 79 L HN 0.966 nan 8.230 nan 0.000 0.418 80 G N 1.031 109.726 108.800 -0.174 0.000 2.523 80 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 80 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 80 G C -1.608 173.227 174.900 -0.109 0.000 1.450 80 G CA -0.441 44.590 45.100 -0.115 0.000 0.790 80 G HN 0.356 nan 8.290 nan 0.000 0.496 81 T N -0.116 114.399 114.554 -0.066 0.000 2.861 81 T HA 0.600 4.950 4.350 0.000 0.000 0.287 81 T C -0.885 173.773 174.700 -0.069 0.000 1.003 81 T CA -0.322 61.746 62.100 -0.054 0.000 0.977 81 T CB 1.761 70.618 68.868 -0.019 0.000 0.996 81 T HN 0.661 nan 8.240 nan 0.000 0.448 82 V N 5.281 125.182 119.914 -0.021 0.000 2.398 82 V HA 0.461 4.581 4.120 0.000 0.000 0.282 82 V C -0.303 175.905 176.094 0.190 0.000 1.014 82 V CA -0.732 61.578 62.300 0.017 0.000 0.838 82 V CB 0.982 32.777 31.823 -0.046 0.000 1.018 82 V HN 0.784 nan 8.190 nan 0.000 0.432 83 I N 3.839 124.479 120.570 0.117 0.000 2.385 83 I HA 0.469 4.639 4.170 0.000 0.000 0.294 83 I C 0.742 176.932 176.117 0.123 0.000 0.988 83 I CA -0.577 60.785 61.300 0.103 0.000 1.265 83 I CB 1.265 39.267 38.000 0.003 0.000 1.388 83 I HN 0.555 nan 8.210 nan 0.000 0.480 84 R N 4.033 124.433 120.500 -0.167 0.000 2.489 84 R HA 0.301 4.641 4.340 0.000 0.000 0.287 84 R C 0.210 176.427 176.300 -0.138 0.000 1.053 84 R CA 0.169 56.014 56.100 -0.424 0.000 1.036 84 R CB 0.594 30.327 30.300 -0.944 0.000 0.966 84 R HN 0.884 nan 8.270 nan 0.000 0.432 85 G N 1.515 110.303 108.800 -0.020 0.000 2.857 85 G HA2 0.304 4.264 3.960 0.000 0.000 0.217 85 G HA3 0.304 4.264 3.960 0.000 0.000 0.217 85 G C 0.606 175.503 174.900 -0.005 0.000 1.357 85 G CA -0.262 44.844 45.100 0.010 0.000 1.033 85 G HN 0.679 nan 8.290 nan 0.000 0.571 86 G N -1.143 107.667 108.800 0.017 0.000 2.484 86 G HA2 0.253 4.213 3.960 0.000 0.000 0.218 86 G HA3 0.253 4.213 3.960 0.000 0.000 0.218 86 G C 0.985 175.904 174.900 0.030 0.000 1.130 86 G CA 1.712 46.819 45.100 0.012 0.000 0.784 86 G HN 0.954 nan 8.290 nan 0.000 0.543 87 T N -3.709 110.884 114.554 0.065 0.000 2.937 87 T HA 0.629 4.979 4.350 0.000 0.000 0.283 87 T C 1.031 175.810 174.700 0.132 0.000 1.012 87 T CA 0.077 62.235 62.100 0.097 0.000 0.997 87 T CB 1.941 70.878 68.868 0.116 0.000 1.136 87 T HN 0.202 nan 8.240 nan 0.000 0.551 88 A N -0.531 122.374 122.820 0.142 0.000 2.291 88 A HA 0.103 4.423 4.320 0.000 0.000 0.220 88 A C 1.794 179.459 177.584 0.135 0.000 1.262 88 A CA 0.198 52.297 52.037 0.104 0.000 0.867 88 A CB -1.443 17.587 19.000 0.050 0.000 0.888 88 A HN 1.045 nan 8.150 nan 0.000 0.487 89 H N -0.722 118.440 119.070 0.153 0.000 2.352 89 H HA -0.230 4.326 4.556 0.000 0.000 0.299 89 H C 1.742 177.142 175.328 0.119 0.000 1.097 89 H CA 2.168 58.322 56.048 0.176 0.000 1.311 89 H CB -0.240 29.603 29.762 0.135 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.941 121.896 119.950 0.008 0.000 2.115 90 F HA -0.280 4.247 4.527 0.000 0.000 0.300 90 F C 2.444 178.151 175.800 -0.155 0.000 1.092 90 F CA 2.235 60.194 58.000 -0.067 0.000 1.245 90 F CB -0.321 38.660 39.000 -0.032 0.000 0.995 90 F HN 0.163 nan 8.300 nan 0.000 0.481 91 E N -0.505 119.554 120.200 -0.235 0.000 2.058 91 E HA -0.227 4.123 4.350 0.000 0.000 0.194 91 E C 1.960 178.253 176.600 -0.511 0.000 0.997 91 E CA 2.142 58.261 56.400 -0.469 0.000 0.801 91 E CB -0.517 28.821 29.700 -0.604 0.000 0.746 91 E HN 0.635 nan 8.360 nan 0.000 0.450 92 Y N -1.142 119.044 120.300 -0.190 0.000 2.365 92 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 92 Y C 2.099 177.898 175.900 -0.169 0.000 1.119 92 Y CA 0.387 58.392 58.100 -0.158 0.000 1.203 92 Y CB -0.440 37.931 38.460 -0.147 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.549 93 V N 0.024 119.825 119.914 -0.189 0.000 2.229 93 V HA -0.294 3.826 4.120 0.000 0.000 0.243 93 V C 2.572 178.630 176.094 -0.059 0.000 1.042 93 V CA 1.925 64.160 62.300 -0.108 0.000 1.000 93 V CB -1.409 30.274 31.823 -0.233 0.000 0.637 93 V HN 0.390 nan 8.190 nan 0.000 0.446 94 A N 0.357 123.017 122.820 -0.265 0.000 1.978 94 A HA -0.120 4.200 4.320 0.000 0.000 0.220 94 A C 2.294 179.819 177.584 -0.099 0.000 1.170 94 A CA 2.129 54.030 52.037 -0.226 0.000 0.636 94 A CB -1.183 17.502 19.000 -0.524 0.000 0.810 94 A HN 0.574 nan 8.150 nan 0.000 0.448 95 G N -0.605 108.125 108.800 -0.117 0.000 2.496 95 G HA2 0.099 4.059 3.960 0.000 0.000 0.214 95 G HA3 0.099 4.059 3.960 0.000 0.000 0.214 95 G C 1.542 176.458 174.900 0.026 0.000 1.234 95 G CA 0.955 46.028 45.100 -0.044 0.000 0.807 95 G HN 0.762 nan 8.290 nan 0.000 0.543 96 G N 0.592 109.453 108.800 0.100 0.000 2.564 96 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 96 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 96 G C 1.640 176.557 174.900 0.028 0.000 1.124 96 G CA 1.547 46.718 45.100 0.118 0.000 0.764 96 G HN 0.700 nan 8.290 nan 0.000 0.550 97 A N 0.199 123.053 122.820 0.057 0.000 1.920 97 A HA 0.248 4.568 4.320 0.000 0.000 0.209 97 A C 2.530 180.197 177.584 0.137 0.000 1.229 97 A CA 1.566 53.639 52.037 0.060 0.000 0.671 97 A CB -0.640 18.410 19.000 0.083 0.000 0.886 97 A HN 0.380 nan 8.150 nan 0.000 0.461 98 S N 0.581 116.368 115.700 0.145 0.000 2.356 98 S HA -0.222 4.248 4.470 0.000 0.000 0.223 98 S C 1.744 176.306 174.600 -0.063 0.000 1.032 98 S CA 2.049 60.257 58.200 0.013 0.000 1.005 98 S CB -0.631 62.431 63.200 -0.229 0.000 0.867 98 S HN 0.697 nan 8.310 nan 0.000 0.449 99 N N 0.346 119.020 118.700 -0.045 0.000 2.207 99 N HA 0.088 4.829 4.740 0.000 0.000 0.182 99 N C 2.043 177.535 175.510 -0.029 0.000 1.020 99 N CA 0.731 53.753 53.050 -0.046 0.000 0.858 99 N CB -0.578 37.891 38.487 -0.031 0.000 0.991 99 N HN 0.492 nan 8.380 nan 0.000 0.427 100 G N 1.745 110.530 108.800 -0.025 0.000 2.514 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 100 G C 1.434 176.321 174.900 -0.022 0.000 1.198 100 G CA 0.688 45.763 45.100 -0.041 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.733 121.961 121.223 0.009 0.000 2.012 101 L HA -0.105 4.235 4.340 0.000 0.000 0.210 101 L C 3.469 180.350 176.870 0.018 0.000 1.073 101 L CA 1.166 56.026 54.840 0.032 0.000 0.748 101 L CB -0.489 41.640 42.059 0.117 0.000 0.891 101 L HN 0.326 nan 8.230 nan 0.000 0.431 102 A N -0.988 121.830 122.820 -0.002 0.000 1.908 102 A HA -0.257 4.063 4.320 0.000 0.000 0.218 102 A C 2.537 180.108 177.584 -0.021 0.000 1.181 102 A CA 2.178 54.199 52.037 -0.027 0.000 0.627 102 A CB -0.738 18.220 19.000 -0.071 0.000 0.818 102 A HN 0.394 nan 8.150 nan 0.000 0.445 103 S N -0.687 115.000 115.700 -0.022 0.000 2.343 103 S HA -0.143 4.327 4.470 0.000 0.000 0.219 103 S C 1.941 176.534 174.600 -0.013 0.000 1.033 103 S CA 1.646 59.835 58.200 -0.019 0.000 1.014 103 S CB -0.632 62.556 63.200 -0.020 0.000 0.915 103 S HN 0.326 nan 8.310 nan 0.000 0.435 104 V N 2.510 122.417 119.914 -0.012 0.000 2.250 104 V HA -0.301 3.819 4.120 0.000 0.000 0.253 104 V C 2.851 178.943 176.094 -0.003 0.000 1.065 104 V CA 2.197 64.492 62.300 -0.008 0.000 1.039 104 V CB -1.494 30.323 31.823 -0.010 0.000 0.647 104 V HN 0.651 nan 8.190 nan 0.000 0.446 105 A N -0.836 121.984 122.820 -0.001 0.000 1.883 105 A HA -0.353 3.967 4.320 0.000 0.000 0.217 105 A C 2.273 179.856 177.584 -0.001 0.000 1.186 105 A CA 2.390 54.428 52.037 0.002 0.000 0.624 105 A CB -0.639 18.363 19.000 0.004 0.000 0.822 105 A HN 0.673 nan 8.150 nan 0.000 0.444 106 Q N -0.792 119.004 119.800 -0.006 0.000 2.170 106 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 106 Q C 1.010 177.008 176.000 -0.005 0.000 0.976 106 Q CA 1.840 57.639 55.803 -0.007 0.000 0.858 106 Q CB -0.117 28.614 28.738 -0.012 0.000 0.907 106 Q HN 0.628 nan 8.270 nan 0.000 0.433 107 D N -0.161 120.237 120.400 -0.004 0.000 2.162 107 D HA -0.090 4.550 4.640 0.000 0.000 0.205 107 D C 2.019 178.320 176.300 0.001 0.000 0.964 107 D CA 1.501 55.500 54.000 -0.002 0.000 0.847 107 D CB -0.258 40.540 40.800 -0.003 0.000 0.988 107 D HN 0.337 nan 8.370 nan 0.000 0.480 108 S N -0.446 115.256 115.700 0.004 0.000 2.489 108 S HA 0.143 4.613 4.470 0.000 0.000 0.228 108 S C 1.921 176.526 174.600 0.009 0.000 0.995 108 S CA 1.069 59.275 58.200 0.008 0.000 0.934 108 S CB -0.095 63.113 63.200 0.013 0.000 0.771 108 S HN 0.328 nan 8.310 nan 0.000 0.522 109 G N 0.442 109.246 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 109 G C 0.151 175.057 174.900 0.010 0.000 0.975 109 G CA 0.397 45.501 45.100 0.006 0.000 0.648 109 G HN 0.813 nan 8.290 nan 0.000 0.538 110 V N 1.942 121.864 119.914 0.014 0.000 2.583 110 V HA 0.404 4.524 4.120 0.000 0.000 0.287 110 V C -1.495 174.608 176.094 0.015 0.000 1.051 110 V CA -1.385 60.927 62.300 0.020 0.000 1.010 110 V CB 1.308 33.150 31.823 0.032 0.000 0.988 110 V HN 0.105 nan 8.190 nan 0.000 0.478 111 P HA 0.205 nan 4.420 nan 0.000 0.271 111 P C -0.828 176.478 177.300 0.009 0.000 1.220 111 P CA 0.054 63.161 63.100 0.011 0.000 0.768 111 P CB 0.595 32.302 31.700 0.011 0.000 0.848 112 V N 3.176 123.097 119.914 0.013 0.000 2.448 112 V HA 0.618 4.738 4.120 0.000 0.000 0.295 112 V C 0.233 176.349 176.094 0.036 0.000 1.025 112 V CA -0.890 61.419 62.300 0.015 0.000 0.859 112 V CB 1.537 33.372 31.823 0.020 0.000 0.988 112 V HN 0.587 nan 8.190 nan 0.000 0.431 113 A N 4.403 127.238 122.820 0.024 0.000 2.260 113 A HA 0.675 4.995 4.320 0.000 0.000 0.308 113 A C -0.703 176.921 177.584 0.067 0.000 1.254 113 A CA -0.326 51.735 52.037 0.041 0.000 0.874 113 A CB 0.179 19.180 19.000 0.001 0.000 1.153 113 A HN 0.788 nan 8.150 nan 0.000 0.527 114 F N 3.759 123.687 119.950 -0.037 0.000 2.567 114 F HA 0.469 4.996 4.527 0.000 0.000 0.352 114 F C 1.066 176.845 175.800 -0.034 0.000 1.229 114 F CA -0.355 57.623 58.000 -0.038 0.000 1.228 114 F CB 0.315 39.295 39.000 -0.033 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 4.971 113.585 108.800 -0.310 0.000 4.198 115 G HA2 0.437 4.397 3.960 0.000 0.000 0.282 115 G HA3 0.437 4.397 3.960 0.000 0.000 0.282 115 G C -1.072 173.569 174.900 -0.431 0.000 1.262 115 G CA -0.272 44.659 45.100 -0.282 0.000 1.473 115 G HN 0.340 nan 8.290 nan 0.000 0.624 116 V N 1.628 121.063 119.914 -0.797 0.000 2.378 116 V HA 0.375 4.496 4.120 0.000 0.000 0.288 116 V C 0.343 176.234 176.094 -0.339 0.000 1.016 116 V CA -0.969 60.945 62.300 -0.643 0.000 0.840 116 V CB 1.561 32.841 31.823 -0.905 0.000 0.994 116 V HN 0.276 nan 8.190 nan 0.000 0.431 117 L N 4.653 125.784 121.223 -0.153 0.000 2.416 117 L HA 0.449 4.789 4.340 0.000 0.000 0.272 117 L C 0.467 177.353 176.870 0.027 0.000 1.161 117 L CA 0.175 54.996 54.840 -0.032 0.000 0.845 117 L CB 1.191 43.242 42.059 -0.013 0.000 1.119 117 L HN 0.840 nan 8.230 nan 0.000 0.464 118 T N -1.517 113.102 114.554 0.109 0.000 3.209 118 T HA 0.346 4.697 4.350 0.000 0.000 0.366 118 T C -0.079 174.768 174.700 0.245 0.000 1.293 118 T CA -0.831 61.402 62.100 0.222 0.000 1.417 118 T CB 0.640 69.641 68.868 0.220 0.000 1.013 118 T HN 0.669 nan 8.240 nan 0.000 0.572 119 T N -0.849 113.814 114.554 0.182 0.000 2.938 119 T HA 0.581 4.931 4.350 0.000 0.000 0.285 119 T C 0.552 175.220 174.700 -0.053 0.000 1.028 119 T CA -0.831 61.306 62.100 0.062 0.000 1.005 119 T CB 1.896 70.784 68.868 0.033 0.000 1.157 119 T HN 0.130 nan 8.240 nan 0.000 0.550 120 E N 0.313 120.455 120.200 -0.097 0.000 2.307 120 E HA 0.170 4.521 4.350 0.000 0.000 0.195 120 E C 0.834 177.363 176.600 -0.118 0.000 0.975 120 E CA 0.393 56.690 56.400 -0.173 0.000 0.878 120 E CB 0.341 29.960 29.700 -0.136 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.671 114.990 115.700 -0.065 0.000 2.595 121 S HA 0.383 4.853 4.470 0.000 0.000 0.281 121 S C 0.779 175.364 174.600 -0.025 0.000 1.117 121 S CA -0.707 57.466 58.200 -0.046 0.000 0.873 121 S CB 1.081 64.258 63.200 -0.038 0.000 1.108 121 S HN -0.150 nan 8.310 nan 0.000 0.477 122 I N 1.193 121.748 120.570 -0.025 0.000 2.286 122 I HA -0.074 4.096 4.170 0.000 0.000 0.248 122 I C 2.663 178.780 176.117 -0.000 0.000 1.115 122 I CA 1.775 63.065 61.300 -0.016 0.000 1.392 122 I CB -0.898 37.078 38.000 -0.042 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.230 121.426 120.200 -0.007 0.000 2.065 123 E HA -0.306 4.044 4.350 0.000 0.000 0.201 123 E C 2.152 178.759 176.600 0.012 0.000 1.016 123 E CA 2.005 58.407 56.400 0.003 0.000 0.818 123 E CB -0.319 29.378 29.700 -0.005 0.000 0.749 123 E HN 0.584 nan 8.360 nan 0.000 0.453 124 Q N -0.478 119.326 119.800 0.006 0.000 2.079 124 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 124 Q C 2.283 178.296 176.000 0.022 0.000 0.974 124 Q CA 1.326 57.135 55.803 0.011 0.000 0.840 124 Q CB -0.247 28.493 28.738 0.004 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.430 125 A N 1.356 124.191 122.820 0.026 0.000 1.883 125 A HA -0.193 4.127 4.320 0.000 0.000 0.217 125 A C 2.015 179.629 177.584 0.049 0.000 1.186 125 A CA 1.276 53.335 52.037 0.037 0.000 0.624 125 A CB -0.648 18.377 19.000 0.042 0.000 0.822 125 A HN 0.300 nan 8.150 nan 0.000 0.444 126 I N -0.024 120.583 120.570 0.062 0.000 2.335 126 I HA -0.238 3.932 4.170 0.000 0.000 0.251 126 I C 2.164 178.310 176.117 0.049 0.000 1.129 126 I CA 1.583 62.929 61.300 0.077 0.000 1.402 126 I CB -1.581 36.471 38.000 0.088 0.000 1.069 126 I HN 0.482 nan 8.210 nan 0.000 0.424 127 E N 0.814 121.035 120.200 0.035 0.000 2.150 127 E HA -0.156 4.194 4.350 0.000 0.000 0.193 127 E C 1.968 178.581 176.600 0.021 0.000 0.985 127 E CA 0.829 57.244 56.400 0.025 0.000 0.814 127 E CB 0.017 29.729 29.700 0.020 0.000 0.752 127 E HN 0.483 nan 8.360 nan 0.000 0.466 128 R N -0.490 120.024 120.500 0.022 0.000 2.362 128 R HA 0.222 4.562 4.340 0.000 0.000 0.227 128 R C 0.831 177.137 176.300 0.010 0.000 0.905 128 R CA 0.228 56.338 56.100 0.015 0.000 1.067 128 R CB 0.835 31.145 30.300 0.016 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.622 123.452 122.820 0.016 0.000 2.684 129 A HA 0.450 4.770 4.320 0.000 0.000 0.288 129 A C 0.747 178.333 177.584 0.004 0.000 1.337 129 A CA 0.190 52.233 52.037 0.010 0.000 0.946 129 A CB 0.052 19.068 19.000 0.026 0.000 1.093 129 A HN 0.295 nan 8.150 nan 0.000 0.543 130 G N -0.629 108.174 108.800 0.004 0.000 2.245 130 G HA2 -0.020 3.940 3.960 0.000 0.000 0.130 130 G HA3 -0.020 3.940 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 0.577 45.678 45.100 0.001 0.000 0.713 130 G HN 1.370 nan 8.290 nan 0.000 0.488 131 T N -3.183 111.378 114.554 0.011 0.000 2.442 131 T HA 0.507 4.857 4.350 0.000 0.000 0.196 131 T C 1.578 176.285 174.700 0.011 0.000 0.744 131 T CA 0.660 62.767 62.100 0.013 0.000 1.320 131 T CB 0.392 69.272 68.868 0.020 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.411 121.818 120.400 0.012 0.000 2.059 132 K HA -0.028 4.292 4.320 0.000 0.000 0.212 132 K C 1.841 178.446 176.600 0.009 0.000 1.050 132 K CA 1.752 58.045 56.287 0.010 0.000 0.927 132 K CB -0.572 31.934 32.500 0.011 0.000 0.714 132 K HN 0.592 nan 8.250 nan 0.000 0.447 133 A N 1.080 123.907 122.820 0.011 0.000 2.640 133 A HA 0.418 4.738 4.320 0.000 0.000 0.282 133 A C 0.688 178.278 177.584 0.009 0.000 1.357 133 A CA 0.335 52.379 52.037 0.010 0.000 0.946 133 A CB -0.675 18.333 19.000 0.013 0.000 1.065 133 A HN 0.429 nan 8.150 nan 0.000 0.541 134 G N 0.382 109.186 108.800 0.007 0.000 2.598 134 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 134 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 134 G C -0.244 174.656 174.900 0.001 0.000 1.302 134 G CA 0.020 45.122 45.100 0.003 0.000 0.903 134 G HN 0.799 nan 8.290 nan 0.000 0.575 135 N N 0.478 119.176 118.700 -0.003 0.000 2.617 135 N HA 0.274 5.014 4.740 0.000 0.000 0.263 135 N C 1.118 176.619 175.510 -0.015 0.000 1.074 135 N CA -0.500 52.545 53.050 -0.009 0.000 0.841 135 N CB 1.158 39.637 38.487 -0.013 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.136 121.526 120.400 -0.017 0.000 2.360 136 K HA -0.089 4.231 4.320 0.000 0.000 0.201 136 K C 1.462 178.036 176.600 -0.042 0.000 1.046 136 K CA 1.063 57.336 56.287 -0.024 0.000 0.940 136 K CB 0.099 32.583 32.500 -0.028 0.000 0.748 136 K HN 0.610 nan 8.250 nan 0.000 0.465 137 G N 1.111 109.882 108.800 -0.048 0.000 2.484 137 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 137 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 137 G C 1.605 176.475 174.900 -0.049 0.000 1.219 137 G CA 0.989 46.053 45.100 -0.061 0.000 0.791 137 G HN 0.356 nan 8.290 nan 0.000 0.550 138 A N 0.499 123.297 122.820 -0.035 0.000 1.978 138 A HA -0.052 4.268 4.320 0.000 0.000 0.220 138 A C 2.169 179.740 177.584 -0.021 0.000 1.170 138 A CA 2.113 54.133 52.037 -0.027 0.000 0.636 138 A CB -0.436 18.552 19.000 -0.020 0.000 0.810 138 A HN 0.549 nan 8.150 nan 0.000 0.448 139 E N -0.103 120.086 120.200 -0.018 0.000 2.072 139 E HA -0.079 4.271 4.350 0.000 0.000 0.191 139 E C 2.121 178.716 176.600 -0.010 0.000 0.985 139 E CA 0.936 57.331 56.400 -0.009 0.000 0.801 139 E CB -0.258 29.441 29.700 -0.003 0.000 0.750 139 E HN 0.518 nan 8.360 nan 0.000 0.452 140 A N 1.391 124.199 122.820 -0.020 0.000 1.902 140 A HA -0.079 4.241 4.320 0.000 0.000 0.217 140 A C 2.432 180.001 177.584 -0.025 0.000 1.181 140 A CA 1.763 53.787 52.037 -0.021 0.000 0.623 140 A CB -0.820 18.150 19.000 -0.050 0.000 0.818 140 A HN 0.421 nan 8.150 nan 0.000 0.443 141 A N -0.655 122.144 122.820 -0.034 0.000 1.908 141 A HA -0.075 4.245 4.320 0.000 0.000 0.218 141 A C 2.044 179.616 177.584 -0.019 0.000 1.181 141 A CA 1.851 53.868 52.037 -0.033 0.000 0.627 141 A CB -0.545 18.433 19.000 -0.037 0.000 0.818 141 A HN 0.404 nan 8.150 nan 0.000 0.445 142 L N 0.287 121.502 121.223 -0.013 0.000 2.056 142 L HA -0.114 4.227 4.340 0.000 0.000 0.207 142 L C 2.988 179.857 176.870 -0.003 0.000 1.078 142 L CA 2.554 57.390 54.840 -0.007 0.000 0.749 142 L CB -1.300 40.756 42.059 -0.005 0.000 0.901 142 L HN 0.658 nan 8.230 nan 0.000 0.433 143 T N -3.563 110.991 114.554 0.000 0.000 2.881 143 T HA -0.121 4.229 4.350 0.000 0.000 0.270 143 T C 1.897 176.600 174.700 0.005 0.000 1.068 143 T CA 0.944 63.047 62.100 0.006 0.000 1.131 143 T CB -0.500 68.376 68.868 0.013 0.000 0.871 143 T HN 0.240 nan 8.240 nan 0.000 0.479 144 A N 2.235 125.055 122.820 -0.001 0.000 1.845 144 A HA 0.128 4.448 4.320 0.000 0.000 0.215 144 A C 2.429 180.013 177.584 0.001 0.000 1.195 144 A CA 1.485 53.521 52.037 -0.002 0.000 0.616 144 A CB -1.027 17.965 19.000 -0.012 0.000 0.832 144 A HN 0.512 nan 8.150 nan 0.000 0.443 145 L N -0.787 120.435 121.223 -0.001 0.000 1.971 145 L HA -0.287 4.053 4.340 0.000 0.000 0.215 145 L C 2.732 179.604 176.870 0.003 0.000 1.072 145 L CA 2.191 57.032 54.840 0.002 0.000 0.758 145 L CB -0.768 41.291 42.059 -0.000 0.000 0.889 145 L HN 0.623 nan 8.230 nan 0.000 0.433 146 E N -0.227 119.975 120.200 0.002 0.000 2.097 146 E HA -0.284 4.066 4.350 0.000 0.000 0.196 146 E C 2.358 178.961 176.600 0.004 0.000 1.000 146 E CA 1.473 57.875 56.400 0.003 0.000 0.804 146 E CB 0.049 29.751 29.700 0.003 0.000 0.740 146 E HN 0.292 nan 8.360 nan 0.000 0.454 147 M N 0.384 119.986 119.600 0.005 0.000 2.108 147 M HA -0.167 4.313 4.480 0.000 0.000 0.261 147 M C 2.343 178.646 176.300 0.006 0.000 1.066 147 M CA 1.266 56.569 55.300 0.006 0.000 1.107 147 M CB -0.853 31.751 32.600 0.007 0.000 1.356 147 M HN 0.259 nan 8.290 nan 0.000 0.406 148 I N 0.606 121.180 120.570 0.007 0.000 2.113 148 I HA -0.397 3.773 4.170 0.000 0.000 0.242 148 I C 2.016 178.137 176.117 0.007 0.000 1.064 148 I CA 1.475 62.780 61.300 0.009 0.000 1.320 148 I CB -0.699 37.307 38.000 0.011 0.000 1.028 148 I HN 0.332 nan 8.210 nan 0.000 0.406 149 N N 0.446 119.149 118.700 0.005 0.000 2.142 149 N HA -0.118 4.622 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 1.086 54.138 53.050 0.004 0.000 0.852 149 N CB -0.709 37.780 38.487 0.003 0.000 0.998 149 N HN 0.150 nan 8.380 nan 0.000 0.424 150 V N 1.558 121.474 119.914 0.003 0.000 2.324 150 V HA -0.212 3.908 4.120 0.000 0.000 0.250 150 V C 2.328 178.424 176.094 0.002 0.000 1.060 150 V CA 1.361 63.663 62.300 0.002 0.000 1.042 150 V CB -0.554 31.270 31.823 0.002 0.000 0.650 150 V HN 0.246 nan 8.190 nan 0.000 0.450 151 L N -0.425 120.800 121.223 0.003 0.000 1.988 151 L HA -0.183 4.157 4.340 0.000 0.000 0.207 151 L C 2.599 179.471 176.870 0.003 0.000 1.071 151 L CA 2.018 56.859 54.840 0.003 0.000 0.744 151 L CB -0.681 41.380 42.059 0.005 0.000 0.893 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 K N 0.691 121.093 120.400 0.003 0.000 2.189 152 K HA -0.226 4.094 4.320 0.000 0.000 0.207 152 K C 1.377 177.978 176.600 0.002 0.000 1.046 152 K CA 1.523 57.811 56.287 0.003 0.000 0.928 152 K CB -0.124 32.378 32.500 0.003 0.000 0.720 152 K HN 0.321 nan 8.250 nan 0.000 0.458 153 A N 1.214 124.035 122.820 0.001 0.000 2.324 153 A HA 0.250 4.570 4.320 0.000 0.000 0.240 153 A C 0.063 177.648 177.584 0.000 0.000 1.347 153 A CA -0.036 52.001 52.037 0.001 0.000 1.036 153 A CB -0.825 18.175 19.000 0.001 0.000 0.917 153 A HN 0.384 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