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_Z 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 5.039 123.738 118.700 -0.001 0.000 2.509 2 N HA 0.802 5.542 4.740 -0.000 0.000 0.287 2 N C -1.364 174.145 175.510 -0.001 0.000 1.121 2 N CA -0.685 52.365 53.050 -0.001 0.000 0.977 2 N CB 1.616 40.103 38.487 -0.001 0.000 1.167 2 N HN 0.642 nan 8.380 nan 0.000 0.476 3 I N 1.105 121.674 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.687 175.429 176.117 -0.000 0.000 1.089 3 I CA -1.014 60.286 61.300 -0.001 0.000 1.041 3 I CB 2.165 40.164 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.407 125.976 120.570 -0.000 0.000 2.382 4 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 4 I C -0.587 175.530 176.117 0.000 0.000 1.007 4 I CA -0.676 60.624 61.300 -0.000 0.000 1.142 4 I CB 1.075 39.075 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.610 126.010 120.400 0.000 0.000 2.274 5 K HA 0.770 5.090 4.320 -0.000 0.000 0.262 5 K C -0.530 176.070 176.600 0.001 0.000 0.961 5 K CA -0.533 55.754 56.287 0.000 0.000 0.833 5 K CB 2.817 35.317 32.500 0.000 0.000 1.102 5 K HN 0.633 nan 8.250 nan 0.000 0.436 6 A N 2.757 125.577 122.820 0.001 0.000 2.269 6 A HA 0.377 4.697 4.320 -0.000 0.000 0.327 6 A C -0.446 177.139 177.584 0.001 0.000 1.112 6 A CA -0.724 51.314 52.037 0.001 0.000 0.865 6 A CB 0.745 19.746 19.000 0.002 0.000 1.227 6 A HN 0.869 nan 8.150 nan 0.000 0.498 7 N N -0.604 118.097 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 -0.000 0.000 0.297 7 N C 0.682 176.193 175.510 0.002 0.000 1.163 7 N CA -0.081 52.970 53.050 0.001 0.000 0.864 7 N CB 1.957 40.445 38.487 0.001 0.000 1.247 7 N HN 0.484 nan 8.380 nan 0.000 0.510 8 V N -0.526 119.389 119.914 0.001 0.000 3.235 8 V HA 0.338 4.458 4.120 -0.000 0.000 0.259 8 V C 0.917 177.012 176.094 0.001 0.000 1.133 8 V CA 0.251 62.551 62.300 0.001 0.000 1.128 8 V CB -0.798 31.025 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.724 123.545 122.820 0.001 0.000 2.454 9 A HA 0.768 5.088 4.320 -0.000 0.000 0.260 9 A C 0.406 177.991 177.584 0.003 0.000 1.106 9 A CA 0.500 52.538 52.037 0.002 0.000 0.780 9 A CB -0.065 18.936 19.000 0.001 0.000 1.044 9 A HN 1.735 nan 8.150 nan 0.000 0.498 10 A N 4.793 127.615 122.820 0.004 0.000 2.770 10 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 10 A C -2.141 175.447 177.584 0.007 0.000 1.256 10 A CA -0.527 51.513 52.037 0.005 0.000 0.870 10 A CB 0.642 19.646 19.000 0.006 0.000 1.451 10 A HN 0.508 nan 8.150 nan 0.000 0.505 11 P HA -0.032 nan 4.420 nan 0.000 0.218 11 P C 0.257 177.561 177.300 0.008 0.000 1.152 11 P CA 1.090 64.194 63.100 0.006 0.000 0.826 11 P CB 0.263 31.965 31.700 0.004 0.000 0.790 12 D N 0.050 120.453 120.400 0.006 0.000 2.332 12 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 12 D C 0.797 177.102 176.300 0.009 0.000 1.136 12 D CA 0.231 54.234 54.000 0.006 0.000 0.884 12 D CB -0.165 40.636 40.800 0.002 0.000 0.906 12 D HN 0.165 nan 8.370 nan 0.000 0.520 13 A N 0.264 123.093 122.820 0.014 0.000 2.293 13 A HA 0.738 5.058 4.320 -0.000 0.000 0.302 13 A C 0.571 178.177 177.584 0.037 0.000 1.119 13 A CA -0.526 51.525 52.037 0.023 0.000 0.823 13 A CB 0.642 19.656 19.000 0.024 0.000 1.097 13 A HN 0.197 nan 8.150 nan 0.000 0.491 14 R N 0.926 121.460 120.500 0.058 0.000 2.360 14 R HA 0.632 4.972 4.340 -0.000 0.000 0.318 14 R C -1.249 175.172 176.300 0.202 0.000 0.950 14 R CA -0.421 55.745 56.100 0.109 0.000 0.837 14 R CB 0.726 31.065 30.300 0.065 0.000 1.165 14 R HN 0.941 nan 8.270 nan 0.000 0.458 15 V N 1.178 121.189 119.914 0.161 0.000 2.628 15 V HA 0.882 5.002 4.120 -0.000 0.000 0.306 15 V C 0.185 176.246 176.094 -0.055 0.000 1.045 15 V CA -0.953 61.392 62.300 0.075 0.000 0.905 15 V CB 1.938 33.767 31.823 0.011 0.000 0.997 15 V HN 1.108 nan 8.190 nan 0.000 0.436 16 A N 5.260 127.917 122.820 -0.272 0.000 2.318 16 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 16 A C -0.783 176.622 177.584 -0.297 0.000 1.170 16 A CA -0.512 51.232 52.037 -0.489 0.000 0.810 16 A CB 0.661 19.063 19.000 -0.997 0.000 1.198 16 A HN 0.757 nan 8.150 nan 0.000 0.484 17 I N 2.335 122.748 120.570 -0.261 0.000 2.378 17 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 17 I C 0.167 176.121 176.117 -0.272 0.000 0.992 17 I CA -0.335 60.822 61.300 -0.237 0.000 1.154 17 I CB 2.248 40.111 38.000 -0.227 0.000 1.315 17 I HN 0.718 nan 8.210 nan 0.000 0.448 18 T N 5.009 119.417 114.554 -0.244 0.000 2.758 18 T HA 0.659 5.009 4.350 -0.000 0.000 0.285 18 T C -0.390 174.150 174.700 -0.267 0.000 0.981 18 T CA -0.577 61.381 62.100 -0.235 0.000 0.965 18 T CB 1.213 69.984 68.868 -0.162 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.357 122.707 120.570 -0.367 0.000 2.530 19 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 19 I C 0.344 176.376 176.117 -0.141 0.000 1.011 19 I CA -1.383 59.691 61.300 -0.377 0.000 1.107 19 I CB 1.982 39.495 38.000 -0.811 0.000 1.285 19 I HN 0.869 nan 8.210 nan 0.000 0.436 20 A N 6.060 128.871 122.820 -0.015 0.000 2.328 20 A HA 0.335 4.655 4.320 -0.000 0.000 0.284 20 A C 1.172 178.942 177.584 0.309 0.000 1.160 20 A CA -0.541 51.584 52.037 0.148 0.000 0.818 20 A CB 0.365 19.436 19.000 0.118 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.493 123.250 120.500 0.428 0.000 2.153 21 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 21 R C 0.172 176.693 176.300 0.369 0.000 1.072 21 R CA 0.200 56.572 56.100 0.454 0.000 0.990 21 R CB -0.201 30.266 30.300 0.279 0.000 0.889 21 R HN 0.468 nan 8.270 nan 0.000 0.452 22 F N 3.913 123.955 119.950 0.153 0.000 2.602 22 F HA 0.018 4.545 4.527 -0.000 0.000 0.385 22 F C 0.070 175.948 175.800 0.129 0.000 1.063 22 F CA 0.154 58.226 58.000 0.120 0.000 1.233 22 F CB -0.170 38.896 39.000 0.110 0.000 1.067 22 F HN 0.313 nan 8.300 nan 0.000 0.564 23 N N 2.572 121.610 118.700 0.563 0.000 2.882 23 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 23 N C 1.373 177.038 175.510 0.259 0.000 1.079 23 N CA 1.188 54.391 53.050 0.256 0.000 0.800 23 N CB -1.361 37.132 38.487 0.010 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.762 119.216 119.800 0.296 0.000 2.234 24 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 24 Q C 1.789 177.928 176.000 0.233 0.000 0.980 24 Q CA 1.465 57.434 55.803 0.276 0.000 0.869 24 Q CB -0.510 28.384 28.738 0.260 0.000 0.912 24 Q HN 0.468 nan 8.270 nan 0.000 0.436 25 F N 0.915 120.931 119.950 0.109 0.000 2.184 25 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 25 F C 1.547 177.386 175.800 0.065 0.000 1.076 25 F CA 1.577 59.623 58.000 0.077 0.000 1.295 25 F CB 0.061 39.101 39.000 0.066 0.000 1.026 25 F HN 0.108 nan 8.300 nan 0.000 0.494 26 I N -0.607 120.131 120.570 0.280 0.000 2.729 26 I HA -0.175 3.995 4.170 -0.000 0.000 0.256 26 I C 1.888 178.045 176.117 0.066 0.000 1.115 26 I CA 0.405 61.801 61.300 0.160 0.000 1.446 26 I CB -0.473 37.633 38.000 0.176 0.000 1.176 26 I HN -0.039 nan 8.210 nan 0.000 0.446 27 N N 1.171 119.927 118.700 0.094 0.000 2.258 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 27 N C 1.275 176.817 175.510 0.053 0.000 1.012 27 N CA 1.318 54.404 53.050 0.060 0.000 0.870 27 N CB -0.452 38.096 38.487 0.101 0.000 0.977 27 N HN 0.334 nan 8.380 nan 0.000 0.434 28 D N 0.030 120.482 120.400 0.087 0.000 2.104 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 28 D C 1.882 178.184 176.300 0.003 0.000 0.994 28 D CA 0.899 54.946 54.000 0.078 0.000 0.830 28 D CB -0.381 40.439 40.800 0.033 0.000 0.959 28 D HN 0.107 nan 8.370 nan 0.000 0.452 29 S N -0.324 115.352 115.700 -0.040 0.000 2.383 29 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 29 S C 1.911 176.491 174.600 -0.034 0.000 1.026 29 S CA 0.289 58.462 58.200 -0.045 0.000 0.981 29 S CB -0.224 62.941 63.200 -0.060 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.349 122.552 121.223 -0.032 0.000 2.013 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 30 L C 2.217 179.048 176.870 -0.065 0.000 1.073 30 L CA 1.504 56.315 54.840 -0.048 0.000 0.753 30 L CB -1.065 40.960 42.059 -0.057 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.475 120.705 121.223 -0.071 0.000 1.961 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 31 L C 2.190 179.028 176.870 -0.054 0.000 1.072 31 L CA 1.872 56.659 54.840 -0.089 0.000 0.749 31 L CB -1.250 40.754 42.059 -0.092 0.000 0.889 31 L HN 0.294 nan 8.230 nan 0.000 0.432 32 D N -0.164 120.220 120.400 -0.028 0.000 2.191 32 D HA -0.239 4.401 4.640 -0.000 0.000 0.190 32 D C 2.054 178.339 176.300 -0.025 0.000 1.007 32 D CA 1.653 55.641 54.000 -0.020 0.000 0.865 32 D CB -0.804 39.986 40.800 -0.017 0.000 0.929 32 D HN 0.563 nan 8.370 nan 0.000 0.447 33 G N 0.600 109.382 108.800 -0.030 0.000 2.459 33 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 33 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 33 G C 1.746 176.627 174.900 -0.033 0.000 1.183 33 G CA 1.872 46.955 45.100 -0.029 0.000 0.776 33 G HN 0.463 nan 8.290 nan 0.000 0.552 34 A N 0.154 122.946 122.820 -0.046 0.000 1.865 34 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 34 A C 2.658 180.216 177.584 -0.044 0.000 1.191 34 A CA 2.401 54.407 52.037 -0.051 0.000 0.623 34 A CB -0.893 18.062 19.000 -0.076 0.000 0.826 34 A HN 0.391 nan 8.150 nan 0.000 0.444 35 V N 0.763 120.650 119.914 -0.045 0.000 2.231 35 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 35 V C 2.334 178.416 176.094 -0.021 0.000 1.054 35 V CA 2.736 65.016 62.300 -0.033 0.000 1.015 35 V CB -1.253 30.555 31.823 -0.026 0.000 0.638 35 V HN 0.781 nan 8.190 nan 0.000 0.444 36 D N 0.376 120.765 120.400 -0.018 0.000 2.106 36 D HA -0.220 4.420 4.640 -0.000 0.000 0.191 36 D C 2.082 178.374 176.300 -0.012 0.000 0.997 36 D CA 1.879 55.872 54.000 -0.012 0.000 0.834 36 D CB -0.277 40.516 40.800 -0.012 0.000 0.956 36 D HN 0.403 nan 8.370 nan 0.000 0.448 37 A N 0.375 123.186 122.820 -0.016 0.000 1.859 37 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 37 A C 2.458 180.034 177.584 -0.012 0.000 1.209 37 A CA 1.932 53.961 52.037 -0.014 0.000 0.639 37 A CB -1.296 17.693 19.000 -0.018 0.000 0.835 37 A HN 0.424 nan 8.150 nan 0.000 0.450 38 L N -0.625 120.588 121.223 -0.016 0.000 1.963 38 L HA -0.287 4.053 4.340 -0.000 0.000 0.220 38 L C 3.150 180.016 176.870 -0.006 0.000 1.076 38 L CA 2.525 57.358 54.840 -0.012 0.000 0.772 38 L CB -1.165 40.884 42.059 -0.017 0.000 0.892 38 L HN 0.770 nan 8.230 nan 0.000 0.435 39 T N -1.988 112.562 114.554 -0.006 0.000 2.612 39 T HA -0.279 4.071 4.350 -0.000 0.000 0.259 39 T C 1.950 176.650 174.700 -0.001 0.000 1.065 39 T CA 1.276 63.375 62.100 -0.002 0.000 1.167 39 T CB -0.511 68.356 68.868 -0.001 0.000 0.863 39 T HN 0.266 nan 8.240 nan 0.000 0.407 40 R N 0.366 120.864 120.500 -0.003 0.000 2.105 40 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 40 R C 2.253 178.552 176.300 -0.002 0.000 1.135 40 R CA 1.622 57.721 56.100 -0.002 0.000 0.967 40 R CB -0.258 30.040 30.300 -0.003 0.000 0.861 40 R HN 0.451 nan 8.270 nan 0.000 0.442 41 I N -0.540 120.029 120.570 -0.003 0.000 2.681 41 I HA 0.064 4.234 4.170 -0.000 0.000 0.247 41 I C 2.266 178.382 176.117 -0.002 0.000 1.091 41 I CA 1.312 62.611 61.300 -0.003 0.000 1.442 41 I CB -1.276 36.721 38.000 -0.004 0.000 1.219 41 I HN 0.354 nan 8.210 nan 0.000 0.451 42 G N -0.331 108.468 108.800 -0.002 0.000 2.920 42 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.208 42 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.208 42 G C 0.831 175.732 174.900 0.001 0.000 1.159 42 G CA 0.158 45.257 45.100 -0.000 0.000 0.784 42 G HN 0.381 nan 8.290 nan 0.000 0.535 43 Q N -1.616 118.185 119.800 0.001 0.000 2.460 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.395 176.398 176.000 0.004 0.000 0.847 43 Q CA 0.408 56.213 55.803 0.003 0.000 1.214 43 Q CB -2.175 26.565 28.738 0.003 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.340 121.257 119.914 0.005 0.000 2.521 44 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 44 V C 0.876 176.975 176.094 0.009 0.000 1.034 44 V CA -0.153 62.152 62.300 0.008 0.000 1.045 44 V CB 1.205 33.033 31.823 0.009 0.000 0.974 44 V HN 0.031 nan 8.190 nan 0.000 0.480 45 K N 4.721 125.128 120.400 0.012 0.000 2.379 45 K HA 0.059 4.379 4.320 -0.000 0.000 0.284 45 K C 1.020 177.630 176.600 0.016 0.000 1.044 45 K CA -0.113 56.182 56.287 0.012 0.000 0.974 45 K CB 0.667 33.174 32.500 0.011 0.000 0.962 45 K HN 0.846 nan 8.250 nan 0.000 0.474 46 D N 1.959 122.367 120.400 0.014 0.000 2.358 46 D HA -0.123 4.517 4.640 -0.000 0.000 0.241 46 D C 0.029 176.342 176.300 0.023 0.000 1.094 46 D CA 0.249 54.258 54.000 0.016 0.000 0.907 46 D CB 0.001 40.808 40.800 0.013 0.000 0.893 46 D HN 0.571 nan 8.370 nan 0.000 0.528 47 D N -1.229 119.186 120.400 0.025 0.000 2.398 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 47 D C 0.995 177.320 176.300 0.042 0.000 1.094 47 D CA -0.360 53.658 54.000 0.031 0.000 0.839 47 D CB -0.042 40.772 40.800 0.024 0.000 0.963 47 D HN -0.123 nan 8.370 nan 0.000 0.506 48 N N 0.338 119.064 118.700 0.043 0.000 2.280 48 N HA 0.166 4.906 4.740 -0.000 0.000 0.192 48 N C -0.098 175.467 175.510 0.092 0.000 1.109 48 N CA 0.065 53.154 53.050 0.064 0.000 0.855 48 N CB 1.137 39.652 38.487 0.047 0.000 0.974 48 N HN 0.338 nan 8.380 nan 0.000 0.482 49 I N 1.421 122.027 120.570 0.059 0.000 2.325 49 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 49 I C 0.395 176.535 176.117 0.038 0.000 1.019 49 I CA -0.247 61.074 61.300 0.036 0.000 1.302 49 I CB 1.290 39.294 38.000 0.007 0.000 1.401 49 I HN -0.107 nan 8.210 nan 0.000 0.485 50 T N 4.242 118.803 114.554 0.012 0.000 2.863 50 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 50 T C -0.823 173.814 174.700 -0.105 0.000 1.009 50 T CA -0.640 61.457 62.100 -0.005 0.000 0.989 50 T CB 1.825 70.743 68.868 0.083 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 3.978 123.846 119.914 -0.076 0.000 2.444 51 V HA 0.559 4.679 4.120 -0.000 0.000 0.294 51 V C -0.528 175.488 176.094 -0.131 0.000 1.022 51 V CA -0.709 61.499 62.300 -0.152 0.000 0.850 51 V CB 1.763 33.503 31.823 -0.138 0.000 0.992 51 V HN 0.908 nan 8.190 nan 0.000 0.426 52 V N 4.301 124.090 119.914 -0.208 0.000 2.350 52 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 52 V C -0.866 175.150 176.094 -0.129 0.000 1.014 52 V CA -0.790 61.452 62.300 -0.097 0.000 0.831 52 V CB 1.312 33.089 31.823 -0.077 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.088 126.381 121.300 -0.011 0.000 2.388 53 W HA 0.538 5.198 4.660 -0.000 0.000 0.308 53 W C 0.294 176.819 176.519 0.009 0.000 1.263 53 W CA -0.469 56.876 57.345 0.001 0.000 1.286 53 W CB 1.089 30.555 29.460 0.009 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.223 123.251 119.914 0.190 0.000 2.713 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 54 V C -1.466 174.745 176.094 0.195 0.000 1.052 54 V CA -2.309 60.083 62.300 0.154 0.000 0.967 54 V CB 1.574 33.448 31.823 0.084 0.000 1.019 54 V HN 0.309 nan 8.190 nan 0.000 0.459 55 P HA 0.047 nan 4.420 nan 0.000 0.210 55 P C 0.760 178.198 177.300 0.230 0.000 1.191 55 P CA 1.602 64.805 63.100 0.171 0.000 0.917 55 P CB -0.056 31.717 31.700 0.123 0.000 0.778 56 G N -1.817 107.122 108.800 0.232 0.000 2.488 56 G HA2 0.430 4.390 3.960 -0.000 0.000 0.318 56 G HA3 0.430 4.390 3.960 -0.000 0.000 0.318 56 G C 1.038 176.064 174.900 0.210 0.000 1.188 56 G CA 0.144 45.419 45.100 0.293 0.000 0.944 56 G HN 0.221 nan 8.290 nan 0.000 0.495 57 A N -0.227 122.699 122.820 0.177 0.000 2.015 57 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 57 A C 1.915 179.570 177.584 0.118 0.000 1.163 57 A CA 1.423 53.514 52.037 0.091 0.000 0.646 57 A CB -0.649 18.366 19.000 0.025 0.000 0.806 57 A HN 0.769 nan 8.150 nan 0.000 0.448 58 Y N 1.495 121.818 120.300 0.038 0.000 2.384 58 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 58 Y C 1.902 177.822 175.900 0.033 0.000 1.152 58 Y CA 1.841 59.958 58.100 0.028 0.000 1.258 58 Y CB 0.115 38.604 38.460 0.048 0.000 0.979 58 Y HN 0.441 nan 8.280 nan 0.000 0.549 59 E N -0.220 120.008 120.200 0.046 0.000 2.318 59 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 59 E C 2.353 178.916 176.600 -0.060 0.000 0.998 59 E CA 0.442 56.825 56.400 -0.029 0.000 0.859 59 E CB -0.579 29.156 29.700 0.059 0.000 0.812 59 E HN 0.504 nan 8.360 nan 0.000 0.492 60 L N 1.101 122.298 121.223 -0.042 0.000 2.054 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.220 60 L C -0.452 176.377 176.870 -0.069 0.000 1.081 60 L CA 2.016 56.822 54.840 -0.057 0.000 0.780 60 L CB -1.954 40.069 42.059 -0.060 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.219 nan 4.420 nan 0.000 0.210 61 P C 2.007 179.264 177.300 -0.072 0.000 1.189 61 P CA 1.270 64.322 63.100 -0.080 0.000 0.920 61 P CB -0.033 31.598 31.700 -0.115 0.000 0.782 62 L N -0.975 120.194 121.223 -0.089 0.000 2.010 62 L HA -0.330 4.010 4.340 -0.000 0.000 0.219 62 L C 2.231 179.080 176.870 -0.036 0.000 1.077 62 L CA 2.454 57.259 54.840 -0.058 0.000 0.773 62 L CB -1.121 40.904 42.059 -0.057 0.000 0.892 62 L HN -0.022 nan 8.230 nan 0.000 0.436 63 A N -0.608 122.190 122.820 -0.037 0.000 1.865 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 63 A C 2.320 179.880 177.584 -0.041 0.000 1.191 63 A CA 2.729 54.748 52.037 -0.030 0.000 0.623 63 A CB -1.130 17.851 19.000 -0.032 0.000 0.826 63 A HN 0.623 nan 8.150 nan 0.000 0.444 64 T N -1.899 112.623 114.554 -0.053 0.000 2.867 64 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 64 T C 1.728 176.412 174.700 -0.027 0.000 1.057 64 T CA 1.639 63.705 62.100 -0.056 0.000 1.136 64 T CB -0.340 68.492 68.868 -0.060 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.332 121.519 120.200 -0.022 0.000 2.049 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 65 E C 2.513 179.118 176.600 0.009 0.000 1.007 65 E CA 1.311 57.707 56.400 -0.008 0.000 0.809 65 E CB -0.663 29.028 29.700 -0.015 0.000 0.749 65 E HN 0.644 nan 8.360 nan 0.000 0.450 66 A N 1.297 124.122 122.820 0.009 0.000 1.884 66 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 66 A C 2.295 179.915 177.584 0.058 0.000 1.197 66 A CA 1.870 53.924 52.037 0.028 0.000 0.637 66 A CB -0.952 18.062 19.000 0.025 0.000 0.827 66 A HN 0.380 nan 8.150 nan 0.000 0.450 67 L N -1.238 120.018 121.223 0.055 0.000 2.083 67 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 67 L C 3.085 180.069 176.870 0.190 0.000 1.083 67 L CA 1.138 56.054 54.840 0.128 0.000 0.752 67 L CB -0.654 41.372 42.059 -0.055 0.000 0.899 67 L HN 0.484 nan 8.230 nan 0.000 0.433 68 A N -0.196 122.680 122.820 0.093 0.000 1.897 68 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 68 A C 2.306 179.930 177.584 0.066 0.000 1.181 68 A CA 1.040 53.128 52.037 0.084 0.000 0.620 68 A CB -0.215 18.810 19.000 0.041 0.000 0.821 68 A HN 0.182 nan 8.150 nan 0.000 0.443 69 K N 0.369 120.798 120.400 0.048 0.000 2.152 69 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 69 K C 2.279 178.898 176.600 0.032 0.000 1.048 69 K CA 1.356 57.662 56.287 0.032 0.000 0.933 69 K CB -0.668 31.846 32.500 0.023 0.000 0.721 69 K HN 0.519 nan 8.250 nan 0.000 0.447 70 S N 0.004 115.736 115.700 0.053 0.000 2.402 70 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 70 S C 1.666 176.264 174.600 -0.004 0.000 1.030 70 S CA 2.215 60.437 58.200 0.037 0.000 1.003 70 S CB -0.390 62.862 63.200 0.087 0.000 0.813 70 S HN 0.559 nan 8.310 nan 0.000 0.477 71 G N -0.110 108.698 108.800 0.013 0.000 2.212 71 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.266 71 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.266 71 G C 1.037 175.884 174.900 -0.089 0.000 0.978 71 G CA 1.203 46.292 45.100 -0.018 0.000 0.632 71 G HN 1.151 nan 8.290 nan 0.000 0.537 72 K N -1.014 119.262 120.400 -0.207 0.000 2.283 72 K HA 0.382 4.702 4.320 -0.000 0.000 0.202 72 K C 0.803 177.033 176.600 -0.617 0.000 1.048 72 K CA 1.544 57.542 56.287 -0.481 0.000 0.948 72 K CB -0.313 31.758 32.500 -0.715 0.000 0.742 72 K HN 0.752 nan 8.250 nan 0.000 0.458 73 Y N -0.581 119.715 120.300 -0.008 0.000 2.509 73 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 73 Y C 0.679 176.574 175.900 -0.009 0.000 1.038 73 Y CA -1.499 56.595 58.100 -0.010 0.000 1.089 73 Y CB 2.175 40.627 38.460 -0.013 0.000 1.241 73 Y HN 0.017 nan 8.280 nan 0.000 0.468 74 D N 1.088 121.578 120.400 0.151 0.000 2.333 74 D HA 0.296 4.936 4.640 -0.000 0.000 0.208 74 D C 0.050 176.390 176.300 0.066 0.000 0.984 74 D CA 0.801 54.847 54.000 0.077 0.000 0.873 74 D CB 0.554 41.384 40.800 0.051 0.000 0.935 74 D HN 0.537 nan 8.370 nan 0.000 0.521 75 A N -0.093 122.775 122.820 0.079 0.000 2.590 75 A HA 0.454 4.774 4.320 -0.000 0.000 0.294 75 A C -1.563 176.019 177.584 -0.004 0.000 1.046 75 A CA -0.612 51.445 52.037 0.033 0.000 0.684 75 A CB 1.196 20.206 19.000 0.017 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.240 121.134 119.914 -0.033 0.000 2.487 76 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 76 V C -0.301 175.747 176.094 -0.076 0.000 1.028 76 V CA -0.657 61.589 62.300 -0.089 0.000 0.860 76 V CB 1.672 33.435 31.823 -0.100 0.000 0.991 76 V HN 0.782 nan 8.190 nan 0.000 0.427 77 V N 4.045 123.897 119.914 -0.103 0.000 2.383 77 V HA 0.651 4.771 4.120 -0.000 0.000 0.275 77 V C 0.573 176.588 176.094 -0.131 0.000 1.036 77 V CA -0.393 61.848 62.300 -0.099 0.000 0.889 77 V CB 1.438 33.201 31.823 -0.099 0.000 0.985 77 V HN 0.980 nan 8.190 nan 0.000 0.459 78 A N 6.645 129.391 122.820 -0.123 0.000 2.253 78 A HA 0.765 5.085 4.320 -0.000 0.000 0.316 78 A C -0.874 176.587 177.584 -0.205 0.000 1.327 78 A CA -0.357 51.587 52.037 -0.155 0.000 0.917 78 A CB 0.162 19.089 19.000 -0.123 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.323 123.423 121.223 -0.206 0.000 2.322 79 L HA 0.878 5.218 4.340 -0.000 0.000 0.281 79 L C 0.607 177.368 176.870 -0.181 0.000 1.014 79 L CA 0.192 54.909 54.840 -0.205 0.000 0.815 79 L CB 1.496 43.434 42.059 -0.202 0.000 1.247 79 L HN 0.947 nan 8.230 nan 0.000 0.421 80 G N 0.995 109.692 108.800 -0.172 0.000 2.466 80 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 80 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 80 G C -1.592 173.241 174.900 -0.111 0.000 1.460 80 G CA -0.449 44.582 45.100 -0.115 0.000 0.791 80 G HN 0.384 nan 8.290 nan 0.000 0.505 81 T N -0.238 114.274 114.554 -0.070 0.000 2.876 81 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 81 T C -0.891 173.763 174.700 -0.076 0.000 1.014 81 T CA -0.352 61.714 62.100 -0.058 0.000 0.986 81 T CB 1.829 70.683 68.868 -0.022 0.000 1.021 81 T HN 0.724 nan 8.240 nan 0.000 0.458 82 V N 4.884 124.782 119.914 -0.027 0.000 2.398 82 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 82 V C -0.372 175.830 176.094 0.181 0.000 1.014 82 V CA -0.731 61.574 62.300 0.008 0.000 0.838 82 V CB 1.032 32.824 31.823 -0.052 0.000 1.018 82 V HN 0.780 nan 8.190 nan 0.000 0.432 83 I N 3.846 124.484 120.570 0.113 0.000 2.385 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 83 I C 0.743 176.936 176.117 0.127 0.000 0.988 83 I CA -0.563 60.800 61.300 0.105 0.000 1.265 83 I CB 1.274 39.279 38.000 0.008 0.000 1.388 83 I HN 0.566 nan 8.210 nan 0.000 0.480 84 R N 4.060 124.470 120.500 -0.150 0.000 2.522 84 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 84 R C 0.180 176.400 176.300 -0.133 0.000 1.032 84 R CA 0.189 56.042 56.100 -0.412 0.000 1.049 84 R CB 0.602 30.337 30.300 -0.942 0.000 0.956 84 R HN 0.883 nan 8.270 nan 0.000 0.422 85 G N 1.372 110.159 108.800 -0.021 0.000 2.990 85 G HA2 0.324 4.284 3.960 -0.000 0.000 0.208 85 G HA3 0.324 4.284 3.960 -0.000 0.000 0.208 85 G C 0.569 175.467 174.900 -0.003 0.000 1.334 85 G CA -0.294 44.813 45.100 0.012 0.000 1.024 85 G HN 0.676 nan 8.290 nan 0.000 0.574 86 G N -1.152 107.658 108.800 0.017 0.000 2.484 86 G HA2 0.257 4.217 3.960 -0.000 0.000 0.218 86 G HA3 0.257 4.217 3.960 -0.000 0.000 0.218 86 G C 0.975 175.892 174.900 0.029 0.000 1.130 86 G CA 1.739 46.845 45.100 0.011 0.000 0.784 86 G HN 0.967 nan 8.290 nan 0.000 0.543 87 T N -3.833 110.759 114.554 0.064 0.000 2.938 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 87 T C 1.026 175.803 174.700 0.129 0.000 1.028 87 T CA 0.082 62.239 62.100 0.094 0.000 1.005 87 T CB 1.941 70.878 68.868 0.115 0.000 1.157 87 T HN 0.201 nan 8.240 nan 0.000 0.550 88 A N -0.559 122.344 122.820 0.137 0.000 2.276 88 A HA 0.101 4.421 4.320 -0.000 0.000 0.212 88 A C 1.811 179.468 177.584 0.122 0.000 1.230 88 A CA 0.245 52.339 52.037 0.095 0.000 0.844 88 A CB -1.442 17.582 19.000 0.041 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.707 118.451 119.070 0.147 0.000 2.352 89 H HA -0.239 4.317 4.556 -0.000 0.000 0.299 89 H C 1.749 177.145 175.328 0.112 0.000 1.097 89 H CA 2.219 58.369 56.048 0.170 0.000 1.311 89 H CB -0.246 29.594 29.762 0.131 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.919 121.872 119.950 0.004 0.000 2.115 90 F HA -0.269 4.258 4.527 0.000 0.000 0.300 90 F C 2.443 178.148 175.800 -0.157 0.000 1.092 90 F CA 2.192 60.150 58.000 -0.069 0.000 1.245 90 F CB -0.328 38.652 39.000 -0.034 0.000 0.995 90 F HN 0.158 nan 8.300 nan 0.000 0.481 91 E N -0.484 119.584 120.200 -0.220 0.000 2.058 91 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 91 E C 1.970 178.267 176.600 -0.505 0.000 0.997 91 E CA 2.160 58.283 56.400 -0.462 0.000 0.801 91 E CB -0.518 28.823 29.700 -0.599 0.000 0.746 91 E HN 0.629 nan 8.360 nan 0.000 0.450 92 Y N -1.085 119.102 120.300 -0.188 0.000 2.365 92 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 92 Y C 2.115 177.910 175.900 -0.175 0.000 1.119 92 Y CA 0.411 58.414 58.100 -0.161 0.000 1.203 92 Y CB -0.532 37.836 38.460 -0.154 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.124 119.922 119.914 -0.193 0.000 2.216 93 V HA -0.313 3.807 4.120 -0.000 0.000 0.243 93 V C 2.575 178.629 176.094 -0.067 0.000 1.044 93 V CA 2.016 64.242 62.300 -0.123 0.000 0.995 93 V CB -1.445 30.230 31.823 -0.248 0.000 0.633 93 V HN 0.392 nan 8.190 nan 0.000 0.446 94 A N 0.308 122.967 122.820 -0.268 0.000 2.024 94 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 94 A C 2.289 179.813 177.584 -0.099 0.000 1.164 94 A CA 2.084 53.986 52.037 -0.224 0.000 0.643 94 A CB -1.159 17.537 19.000 -0.506 0.000 0.806 94 A HN 0.588 nan 8.150 nan 0.000 0.451 95 G N -0.588 108.144 108.800 -0.114 0.000 2.454 95 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 95 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 95 G C 1.524 176.443 174.900 0.031 0.000 1.217 95 G CA 0.936 46.013 45.100 -0.039 0.000 0.799 95 G HN 0.733 nan 8.290 nan 0.000 0.538 96 G N 0.564 109.426 108.800 0.104 0.000 2.586 96 G HA2 0.154 4.114 3.960 -0.000 0.000 0.215 96 G HA3 0.154 4.114 3.960 -0.000 0.000 0.215 96 G C 1.641 176.568 174.900 0.045 0.000 1.128 96 G CA 1.504 46.681 45.100 0.128 0.000 0.774 96 G HN 0.683 nan 8.290 nan 0.000 0.543 97 A N 0.252 123.113 122.820 0.068 0.000 1.901 97 A HA 0.238 4.558 4.320 -0.000 0.000 0.210 97 A C 2.531 180.200 177.584 0.142 0.000 1.208 97 A CA 1.571 53.648 52.037 0.067 0.000 0.644 97 A CB -0.680 18.369 19.000 0.082 0.000 0.863 97 A HN 0.370 nan 8.150 nan 0.000 0.454 98 S N 0.603 116.400 115.700 0.161 0.000 2.359 98 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 98 S C 1.754 176.330 174.600 -0.040 0.000 1.035 98 S CA 2.133 60.361 58.200 0.047 0.000 1.018 98 S CB -0.636 62.452 63.200 -0.185 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.318 119.000 118.700 -0.031 0.000 2.207 99 N HA 0.095 4.835 4.740 -0.000 0.000 0.182 99 N C 2.047 177.544 175.510 -0.022 0.000 1.020 99 N CA 0.728 53.756 53.050 -0.037 0.000 0.858 99 N CB -0.597 37.876 38.487 -0.025 0.000 0.991 99 N HN 0.489 nan 8.380 nan 0.000 0.427 100 G N 1.779 110.568 108.800 -0.018 0.000 2.514 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 100 G C 1.426 176.315 174.900 -0.018 0.000 1.198 100 G CA 0.709 45.788 45.100 -0.035 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.707 121.938 121.223 0.013 0.000 2.012 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 101 L C 3.474 180.356 176.870 0.021 0.000 1.073 101 L CA 1.222 56.083 54.840 0.035 0.000 0.748 101 L CB -0.500 41.631 42.059 0.121 0.000 0.891 101 L HN 0.334 nan 8.230 nan 0.000 0.431 102 A N -1.042 121.779 122.820 0.003 0.000 1.902 102 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 102 A C 2.535 180.108 177.584 -0.019 0.000 1.181 102 A CA 2.141 54.165 52.037 -0.023 0.000 0.623 102 A CB -0.724 18.237 19.000 -0.065 0.000 0.818 102 A HN 0.393 nan 8.150 nan 0.000 0.443 103 S N -0.664 115.024 115.700 -0.019 0.000 2.348 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.221 103 S C 1.941 176.534 174.600 -0.011 0.000 1.033 103 S CA 1.638 59.828 58.200 -0.017 0.000 1.010 103 S CB -0.607 62.582 63.200 -0.018 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.421 122.328 119.914 -0.011 0.000 2.278 104 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 104 V C 2.846 178.939 176.094 -0.002 0.000 1.062 104 V CA 2.157 64.453 62.300 -0.007 0.000 1.038 104 V CB -1.450 30.367 31.823 -0.010 0.000 0.646 104 V HN 0.647 nan 8.190 nan 0.000 0.447 105 A N -0.883 121.937 122.820 -0.000 0.000 1.908 105 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 105 A C 2.265 179.849 177.584 -0.000 0.000 1.181 105 A CA 2.281 54.320 52.037 0.003 0.000 0.627 105 A CB -0.593 18.409 19.000 0.005 0.000 0.818 105 A HN 0.666 nan 8.150 nan 0.000 0.445 106 Q N -0.655 119.142 119.800 -0.005 0.000 2.119 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 106 Q C 1.051 177.048 176.000 -0.004 0.000 0.972 106 Q CA 1.840 57.639 55.803 -0.006 0.000 0.847 106 Q CB -0.115 28.617 28.738 -0.011 0.000 0.903 106 Q HN 0.620 nan 8.270 nan 0.000 0.433 107 D N -0.094 120.304 120.400 -0.003 0.000 2.162 107 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 107 D C 2.017 178.318 176.300 0.001 0.000 0.964 107 D CA 1.553 55.552 54.000 -0.002 0.000 0.847 107 D CB -0.259 40.539 40.800 -0.003 0.000 0.988 107 D HN 0.347 nan 8.370 nan 0.000 0.480 108 S N -0.550 115.153 115.700 0.004 0.000 2.527 108 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 108 S C 1.912 176.517 174.600 0.009 0.000 0.985 108 S CA 0.935 59.140 58.200 0.008 0.000 0.921 108 S CB -0.030 63.178 63.200 0.014 0.000 0.772 108 S HN 0.328 nan 8.310 nan 0.000 0.529 109 G N 0.532 109.335 108.800 0.006 0.000 2.196 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G C 0.148 175.054 174.900 0.010 0.000 0.975 109 G CA 0.412 45.516 45.100 0.006 0.000 0.648 109 G HN 0.773 nan 8.290 nan 0.000 0.538 110 V N 1.836 121.759 119.914 0.015 0.000 2.583 110 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 110 V C -1.521 174.582 176.094 0.015 0.000 1.051 110 V CA -1.422 60.890 62.300 0.021 0.000 1.010 110 V CB 1.406 33.248 31.823 0.032 0.000 0.988 110 V HN 0.100 nan 8.190 nan 0.000 0.478 111 P HA 0.246 nan 4.420 nan 0.000 0.276 111 P C -0.910 176.396 177.300 0.010 0.000 1.235 111 P CA -0.028 63.079 63.100 0.012 0.000 0.772 111 P CB 0.690 32.397 31.700 0.011 0.000 0.871 112 V N 3.048 122.969 119.914 0.013 0.000 2.409 112 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 112 V C 0.216 176.332 176.094 0.036 0.000 1.020 112 V CA -0.912 61.397 62.300 0.015 0.000 0.848 112 V CB 1.495 33.330 31.823 0.020 0.000 0.990 112 V HN 0.600 nan 8.190 nan 0.000 0.430 113 A N 4.503 127.337 122.820 0.023 0.000 2.289 113 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 113 A C -0.690 176.936 177.584 0.070 0.000 1.208 113 A CA -0.276 51.786 52.037 0.041 0.000 0.845 113 A CB 0.124 19.125 19.000 0.002 0.000 1.125 113 A HN 0.794 nan 8.150 nan 0.000 0.517 114 F N 3.727 123.655 119.950 -0.036 0.000 2.499 114 F HA 0.485 5.012 4.527 -0.000 0.000 0.353 114 F C 1.022 176.801 175.800 -0.034 0.000 1.196 114 F CA -0.347 57.631 58.000 -0.037 0.000 1.244 114 F CB 0.376 39.356 39.000 -0.032 0.000 1.577 114 F HN 0.509 nan 8.300 nan 0.000 0.614 115 G N 5.141 113.760 108.800 -0.303 0.000 4.198 115 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 115 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 115 G C -1.180 173.468 174.900 -0.420 0.000 1.262 115 G CA -0.296 44.641 45.100 -0.271 0.000 1.473 115 G HN 0.349 nan 8.290 nan 0.000 0.624 116 V N 1.853 121.303 119.914 -0.774 0.000 2.378 116 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 116 V C 0.363 176.260 176.094 -0.329 0.000 1.016 116 V CA -0.952 60.968 62.300 -0.634 0.000 0.840 116 V CB 1.467 32.746 31.823 -0.908 0.000 0.994 116 V HN 0.304 nan 8.190 nan 0.000 0.431 117 L N 4.618 125.752 121.223 -0.150 0.000 2.426 117 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 117 L C 0.497 177.384 176.870 0.027 0.000 1.169 117 L CA 0.216 55.038 54.840 -0.030 0.000 0.836 117 L CB 1.113 43.165 42.059 -0.011 0.000 1.112 117 L HN 0.832 nan 8.230 nan 0.000 0.465 118 T N -1.570 113.049 114.554 0.108 0.000 3.209 118 T HA 0.341 4.691 4.350 -0.000 0.000 0.366 118 T C -0.078 174.770 174.700 0.247 0.000 1.293 118 T CA -0.837 61.393 62.100 0.218 0.000 1.417 118 T CB 0.636 69.633 68.868 0.215 0.000 1.013 118 T HN 0.676 nan 8.240 nan 0.000 0.572 119 T N -0.825 113.840 114.554 0.184 0.000 2.922 119 T HA 0.580 4.930 4.350 -0.000 0.000 0.281 119 T C 0.549 175.218 174.700 -0.052 0.000 1.005 119 T CA -0.818 61.320 62.100 0.063 0.000 0.982 119 T CB 1.825 70.713 68.868 0.033 0.000 1.158 119 T HN 0.140 nan 8.240 nan 0.000 0.566 120 E N 0.219 120.363 120.200 -0.094 0.000 2.364 120 E HA 0.180 4.530 4.350 -0.000 0.000 0.196 120 E C 0.786 177.319 176.600 -0.113 0.000 0.990 120 E CA 0.331 56.629 56.400 -0.169 0.000 0.886 120 E CB 0.398 30.017 29.700 -0.134 0.000 0.866 120 E HN 0.766 nan 8.360 nan 0.000 0.493 121 S N -0.646 115.017 115.700 -0.061 0.000 2.588 121 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 121 S C 0.754 175.342 174.600 -0.020 0.000 1.130 121 S CA -0.706 57.469 58.200 -0.042 0.000 0.855 121 S CB 1.041 64.219 63.200 -0.035 0.000 1.116 121 S HN -0.150 nan 8.310 nan 0.000 0.472 122 I N 1.201 121.759 120.570 -0.020 0.000 2.286 122 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 122 I C 2.661 178.782 176.117 0.007 0.000 1.115 122 I CA 1.780 63.075 61.300 -0.009 0.000 1.392 122 I CB -0.917 37.064 38.000 -0.032 0.000 1.065 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.225 121.424 120.200 -0.001 0.000 2.065 123 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 123 E C 2.157 178.766 176.600 0.015 0.000 1.016 123 E CA 2.012 58.416 56.400 0.008 0.000 0.818 123 E CB -0.315 29.384 29.700 -0.002 0.000 0.749 123 E HN 0.585 nan 8.360 nan 0.000 0.453 124 Q N -0.467 119.338 119.800 0.009 0.000 2.079 124 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 124 Q C 2.288 178.302 176.000 0.024 0.000 0.974 124 Q CA 1.360 57.170 55.803 0.013 0.000 0.840 124 Q CB -0.261 28.480 28.738 0.006 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.430 125 A N 1.384 124.221 122.820 0.029 0.000 1.883 125 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 125 A C 2.022 179.636 177.584 0.050 0.000 1.186 125 A CA 1.322 53.382 52.037 0.039 0.000 0.624 125 A CB -0.691 18.336 19.000 0.044 0.000 0.822 125 A HN 0.309 nan 8.150 nan 0.000 0.444 126 I N -0.036 120.572 120.570 0.064 0.000 2.335 126 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 126 I C 2.165 178.311 176.117 0.049 0.000 1.129 126 I CA 1.681 63.028 61.300 0.077 0.000 1.402 126 I CB -1.582 36.473 38.000 0.092 0.000 1.069 126 I HN 0.483 nan 8.210 nan 0.000 0.424 127 E N 0.705 120.926 120.200 0.036 0.000 2.204 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 127 E C 1.967 178.580 176.600 0.021 0.000 0.989 127 E CA 0.728 57.143 56.400 0.026 0.000 0.824 127 E CB 0.037 29.749 29.700 0.020 0.000 0.756 127 E HN 0.477 nan 8.360 nan 0.000 0.477 128 R N -0.523 119.990 120.500 0.022 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 128 R C 0.838 177.143 176.300 0.009 0.000 0.905 128 R CA 0.211 56.320 56.100 0.015 0.000 1.067 128 R CB 0.856 31.166 30.300 0.017 0.000 1.078 128 R HN -0.077 nan 8.270 nan 0.000 0.516 129 A N 0.574 123.403 122.820 0.015 0.000 2.684 129 A HA 0.445 4.765 4.320 -0.000 0.000 0.288 129 A C 0.759 178.344 177.584 0.001 0.000 1.337 129 A CA 0.221 52.263 52.037 0.007 0.000 0.946 129 A CB 0.062 19.075 19.000 0.021 0.000 1.093 129 A HN 0.297 nan 8.150 nan 0.000 0.543 130 G N -0.716 108.085 108.800 0.002 0.000 2.245 130 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.130 130 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.130 130 G C 0.251 175.154 174.900 0.004 0.000 1.040 130 G CA 0.580 45.678 45.100 -0.002 0.000 0.713 130 G HN 1.359 nan 8.290 nan 0.000 0.488 131 T N -3.164 111.395 114.554 0.009 0.000 2.442 131 T HA 0.506 4.856 4.350 -0.000 0.000 0.196 131 T C 1.583 176.289 174.700 0.010 0.000 0.744 131 T CA 0.678 62.785 62.100 0.011 0.000 1.320 131 T CB 0.379 69.258 68.868 0.018 0.000 1.899 131 T HN 0.060 nan 8.240 nan 0.000 0.464 132 K N 1.427 121.834 120.400 0.012 0.000 2.077 132 K HA -0.047 4.273 4.320 -0.000 0.000 0.213 132 K C 1.839 178.445 176.600 0.009 0.000 1.051 132 K CA 1.788 58.081 56.287 0.010 0.000 0.929 132 K CB -0.602 31.904 32.500 0.011 0.000 0.715 132 K HN 0.596 nan 8.250 nan 0.000 0.451 133 A N 1.120 123.947 122.820 0.010 0.000 2.640 133 A HA 0.416 4.736 4.320 -0.000 0.000 0.282 133 A C 0.694 178.283 177.584 0.008 0.000 1.357 133 A CA 0.330 52.373 52.037 0.010 0.000 0.946 133 A CB -0.712 18.295 19.000 0.013 0.000 1.065 133 A HN 0.434 nan 8.150 nan 0.000 0.541 134 G N 0.407 109.211 108.800 0.006 0.000 2.601 134 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 134 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 134 G C -0.212 174.688 174.900 0.001 0.000 1.294 134 G CA 0.036 45.137 45.100 0.003 0.000 0.912 134 G HN 0.791 nan 8.290 nan 0.000 0.574 135 N N 0.476 119.174 118.700 -0.004 0.000 2.617 135 N HA 0.265 5.005 4.740 -0.000 0.000 0.263 135 N C 1.157 176.657 175.510 -0.015 0.000 1.074 135 N CA -0.491 52.553 53.050 -0.010 0.000 0.841 135 N CB 1.112 39.590 38.487 -0.014 0.000 1.221 135 N HN 0.557 nan 8.380 nan 0.000 0.529 136 K N 1.097 121.487 120.400 -0.017 0.000 2.286 136 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 136 K C 1.464 178.040 176.600 -0.041 0.000 1.045 136 K CA 1.139 57.413 56.287 -0.023 0.000 0.935 136 K CB 0.085 32.569 32.500 -0.026 0.000 0.737 136 K HN 0.606 nan 8.250 nan 0.000 0.460 137 G N 1.077 109.850 108.800 -0.047 0.000 2.484 137 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.215 137 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.215 137 G C 1.608 176.479 174.900 -0.049 0.000 1.219 137 G CA 1.017 46.081 45.100 -0.060 0.000 0.791 137 G HN 0.360 nan 8.290 nan 0.000 0.550 138 A N 0.501 123.299 122.820 -0.035 0.000 1.978 138 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 138 A C 2.172 179.743 177.584 -0.021 0.000 1.170 138 A CA 2.130 54.151 52.037 -0.027 0.000 0.636 138 A CB -0.451 18.537 19.000 -0.020 0.000 0.810 138 A HN 0.550 nan 8.150 nan 0.000 0.448 139 E N -0.104 120.086 120.200 -0.017 0.000 2.072 139 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 139 E C 2.121 178.716 176.600 -0.009 0.000 0.985 139 E CA 0.964 57.359 56.400 -0.009 0.000 0.801 139 E CB -0.263 29.436 29.700 -0.002 0.000 0.750 139 E HN 0.521 nan 8.360 nan 0.000 0.452 140 A N 1.284 124.092 122.820 -0.019 0.000 1.933 140 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 140 A C 2.399 179.969 177.584 -0.023 0.000 1.175 140 A CA 1.720 53.745 52.037 -0.019 0.000 0.628 140 A CB -0.736 18.236 19.000 -0.046 0.000 0.814 140 A HN 0.421 nan 8.150 nan 0.000 0.444 141 A N -0.630 122.171 122.820 -0.033 0.000 1.902 141 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 141 A C 2.023 179.596 177.584 -0.018 0.000 1.181 141 A CA 1.750 53.768 52.037 -0.032 0.000 0.623 141 A CB -0.521 18.457 19.000 -0.037 0.000 0.818 141 A HN 0.391 nan 8.150 nan 0.000 0.443 142 L N 0.387 121.602 121.223 -0.013 0.000 2.027 142 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 142 L C 3.000 179.868 176.870 -0.002 0.000 1.074 142 L CA 2.564 57.400 54.840 -0.007 0.000 0.745 142 L CB -1.383 40.673 42.059 -0.005 0.000 0.898 142 L HN 0.657 nan 8.230 nan 0.000 0.433 143 T N -3.444 111.110 114.554 0.000 0.000 2.881 143 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 143 T C 1.896 176.599 174.700 0.005 0.000 1.068 143 T CA 1.023 63.126 62.100 0.006 0.000 1.131 143 T CB -0.513 68.363 68.868 0.013 0.000 0.871 143 T HN 0.246 nan 8.240 nan 0.000 0.479 144 A N 2.064 124.883 122.820 -0.000 0.000 1.841 144 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 144 A C 2.442 180.026 177.584 0.001 0.000 1.195 144 A CA 1.417 53.453 52.037 -0.001 0.000 0.611 144 A CB -0.963 18.030 19.000 -0.011 0.000 0.835 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 L N -0.786 120.436 121.223 -0.001 0.000 1.970 145 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 145 L C 2.717 179.589 176.870 0.003 0.000 1.071 145 L CA 2.102 56.944 54.840 0.002 0.000 0.751 145 L CB -0.737 41.322 42.059 0.000 0.000 0.889 145 L HN 0.613 nan 8.230 nan 0.000 0.432 146 E N -0.176 120.026 120.200 0.003 0.000 2.114 146 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 146 E C 2.349 178.951 176.600 0.004 0.000 1.008 146 E CA 1.493 57.895 56.400 0.003 0.000 0.810 146 E CB 0.049 29.750 29.700 0.003 0.000 0.739 146 E HN 0.288 nan 8.360 nan 0.000 0.456 147 M N 0.368 119.971 119.600 0.005 0.000 2.108 147 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 147 M C 2.336 178.640 176.300 0.006 0.000 1.066 147 M CA 1.256 56.559 55.300 0.006 0.000 1.107 147 M CB -0.822 31.782 32.600 0.007 0.000 1.356 147 M HN 0.259 nan 8.290 nan 0.000 0.406 148 I N 0.584 121.159 120.570 0.008 0.000 2.118 148 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 148 I C 1.979 178.101 176.117 0.007 0.000 1.070 148 I CA 1.415 62.721 61.300 0.009 0.000 1.327 148 I CB -0.668 37.338 38.000 0.011 0.000 1.034 148 I HN 0.330 nan 8.210 nan 0.000 0.405 149 N N 0.423 119.127 118.700 0.005 0.000 2.142 149 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 149 N C 1.866 177.378 175.510 0.003 0.000 1.023 149 N CA 1.062 54.115 53.050 0.004 0.000 0.852 149 N CB -0.676 37.813 38.487 0.003 0.000 0.998 149 N HN 0.150 nan 8.380 nan 0.000 0.424 150 V N 1.522 121.438 119.914 0.003 0.000 2.332 150 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 150 V C 2.306 178.402 176.094 0.002 0.000 1.055 150 V CA 1.291 63.592 62.300 0.002 0.000 1.038 150 V CB -0.538 31.286 31.823 0.002 0.000 0.651 150 V HN 0.238 nan 8.190 nan 0.000 0.450 151 L N -0.350 120.875 121.223 0.003 0.000 2.007 151 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 151 L C 2.591 179.463 176.870 0.003 0.000 1.073 151 L CA 2.002 56.844 54.840 0.003 0.000 0.744 151 L CB -0.699 41.363 42.059 0.004 0.000 0.898 151 L HN 0.250 nan 8.230 nan 0.000 0.435 152 K N 0.678 121.079 120.400 0.003 0.000 2.207 152 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 152 K C 1.370 177.970 176.600 0.001 0.000 1.046 152 K CA 1.558 57.846 56.287 0.003 0.000 0.929 152 K CB -0.124 32.378 32.500 0.003 0.000 0.720 152 K HN 0.332 nan 8.250 nan 0.000 0.463 153 A N 1.116 123.937 122.820 0.001 0.000 2.416 153 A HA 0.257 4.577 4.320 -0.000 0.000 0.252 153 A C 0.110 177.694 177.584 0.000 0.000 1.353 153 A CA -0.103 51.934 52.037 0.001 0.000 0.996 153 A CB -0.744 18.256 19.000 0.001 0.000 0.961 153 A HN 0.375 nan 8.150 nan 0.000 0.523 154 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