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 5.074 123.773 118.700 -0.001 0.000 2.509 2 N HA 0.812 5.552 4.740 -0.000 0.000 0.287 2 N C -1.358 174.151 175.510 -0.001 0.000 1.121 2 N CA -0.706 52.343 53.050 -0.001 0.000 0.977 2 N CB 1.634 40.121 38.487 -0.001 0.000 1.167 2 N HN 0.636 nan 8.380 nan 0.000 0.476 3 I N 1.079 121.648 120.570 -0.001 0.000 2.730 3 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 3 I C -0.689 175.428 176.117 -0.000 0.000 1.089 3 I CA -1.027 60.273 61.300 -0.001 0.000 1.041 3 I CB 2.179 40.178 38.000 -0.000 0.000 1.235 3 I HN 0.512 nan 8.210 nan 0.000 0.423 4 I N 5.288 125.858 120.570 -0.000 0.000 2.382 4 I HA 0.350 4.519 4.170 -0.000 0.000 0.285 4 I C -0.593 175.524 176.117 0.000 0.000 1.007 4 I CA -0.675 60.625 61.300 -0.000 0.000 1.142 4 I CB 1.103 39.103 38.000 -0.000 0.000 1.289 4 I HN 0.368 nan 8.210 nan 0.000 0.453 5 K N 5.558 125.958 120.400 0.000 0.000 2.323 5 K HA 0.768 5.088 4.320 -0.000 0.000 0.259 5 K C -0.527 176.074 176.600 0.001 0.000 0.947 5 K CA -0.529 55.758 56.287 0.001 0.000 0.819 5 K CB 2.861 35.361 32.500 0.001 0.000 1.109 5 K HN 0.642 nan 8.250 nan 0.000 0.429 6 A N 2.737 125.558 122.820 0.001 0.000 2.256 6 A HA 0.381 4.701 4.320 -0.000 0.000 0.318 6 A C -0.421 177.164 177.584 0.002 0.000 1.103 6 A CA -0.703 51.335 52.037 0.001 0.000 0.860 6 A CB 0.720 19.721 19.000 0.002 0.000 1.182 6 A HN 0.868 nan 8.150 nan 0.000 0.501 7 N N -0.762 117.939 118.700 0.002 0.000 2.404 7 N HA 0.362 5.102 4.740 -0.000 0.000 0.297 7 N C 0.657 176.168 175.510 0.002 0.000 1.163 7 N CA -0.070 52.980 53.050 0.001 0.000 0.864 7 N CB 1.985 40.472 38.487 0.001 0.000 1.247 7 N HN 0.488 nan 8.380 nan 0.000 0.510 8 V N -0.535 119.379 119.914 0.001 0.000 3.235 8 V HA 0.339 4.459 4.120 -0.000 0.000 0.259 8 V C 0.928 177.023 176.094 0.001 0.000 1.133 8 V CA 0.264 62.565 62.300 0.001 0.000 1.128 8 V CB -0.815 31.008 31.823 -0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.691 123.511 122.820 0.001 0.000 2.450 9 A HA 0.762 5.082 4.320 -0.000 0.000 0.255 9 A C 0.436 178.022 177.584 0.003 0.000 1.096 9 A CA 0.497 52.535 52.037 0.002 0.000 0.778 9 A CB -0.035 18.966 19.000 0.001 0.000 1.031 9 A HN 1.784 nan 8.150 nan 0.000 0.494 10 A N 4.619 127.441 122.820 0.004 0.000 2.913 10 A HA 0.565 4.885 4.320 -0.000 0.000 0.284 10 A C -2.087 175.501 177.584 0.007 0.000 1.273 10 A CA -0.426 51.614 52.037 0.005 0.000 0.899 10 A CB 0.539 19.542 19.000 0.006 0.000 1.444 10 A HN 0.512 nan 8.150 nan 0.000 0.586 11 P HA -0.051 nan 4.420 nan 0.000 0.218 11 P C 0.287 177.592 177.300 0.008 0.000 1.152 11 P CA 1.135 64.239 63.100 0.007 0.000 0.826 11 P CB 0.232 31.935 31.700 0.005 0.000 0.790 12 D N 0.056 120.460 120.400 0.007 0.000 2.332 12 D HA 0.176 4.816 4.640 -0.000 0.000 0.244 12 D C 0.826 177.132 176.300 0.010 0.000 1.136 12 D CA 0.255 54.259 54.000 0.006 0.000 0.884 12 D CB -0.196 40.606 40.800 0.003 0.000 0.906 12 D HN 0.177 nan 8.370 nan 0.000 0.520 13 A N 0.236 123.065 122.820 0.015 0.000 2.279 13 A HA 0.749 5.069 4.320 -0.000 0.000 0.303 13 A C 0.566 178.173 177.584 0.038 0.000 1.108 13 A CA -0.514 51.537 52.037 0.024 0.000 0.830 13 A CB 0.670 19.684 19.000 0.024 0.000 1.106 13 A HN 0.199 nan 8.150 nan 0.000 0.493 14 R N 0.711 121.247 120.500 0.060 0.000 2.409 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.313 14 R C -1.345 175.072 176.300 0.195 0.000 0.953 14 R CA -0.430 55.736 56.100 0.111 0.000 0.849 14 R CB 0.794 31.141 30.300 0.078 0.000 1.171 14 R HN 0.964 nan 8.270 nan 0.000 0.458 15 V N 1.338 121.342 119.914 0.152 0.000 2.555 15 V HA 0.862 4.982 4.120 -0.000 0.000 0.302 15 V C 0.169 176.219 176.094 -0.074 0.000 1.038 15 V CA -0.988 61.350 62.300 0.063 0.000 0.887 15 V CB 1.883 33.709 31.823 0.005 0.000 0.991 15 V HN 1.112 nan 8.190 nan 0.000 0.434 16 A N 5.697 128.350 122.820 -0.278 0.000 2.304 16 A HA 0.869 5.189 4.320 -0.000 0.000 0.323 16 A C -0.702 176.700 177.584 -0.303 0.000 1.195 16 A CA -0.491 51.244 52.037 -0.503 0.000 0.826 16 A CB 0.546 18.921 19.000 -1.041 0.000 1.184 16 A HN 0.769 nan 8.150 nan 0.000 0.496 17 I N 2.441 122.850 120.570 -0.268 0.000 2.354 17 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 17 I C 0.223 176.174 176.117 -0.276 0.000 0.989 17 I CA -0.317 60.837 61.300 -0.243 0.000 1.188 17 I CB 2.176 40.037 38.000 -0.233 0.000 1.342 17 I HN 0.715 nan 8.210 nan 0.000 0.457 18 T N 5.021 119.427 114.554 -0.247 0.000 2.758 18 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 18 T C -0.380 174.156 174.700 -0.273 0.000 0.981 18 T CA -0.586 61.371 62.100 -0.238 0.000 0.965 18 T CB 1.262 70.033 68.868 -0.162 0.000 0.927 18 T HN 0.294 nan 8.240 nan 0.000 0.448 19 I N 2.298 122.643 120.570 -0.375 0.000 2.530 19 I HA 0.578 4.747 4.170 -0.000 0.000 0.297 19 I C 0.333 176.365 176.117 -0.142 0.000 1.011 19 I CA -1.390 59.679 61.300 -0.385 0.000 1.107 19 I CB 2.001 39.501 38.000 -0.833 0.000 1.285 19 I HN 0.872 nan 8.210 nan 0.000 0.436 20 A N 5.955 128.768 122.820 -0.013 0.000 2.328 20 A HA 0.342 4.662 4.320 -0.000 0.000 0.284 20 A C 1.156 178.928 177.584 0.313 0.000 1.160 20 A CA -0.545 51.583 52.037 0.151 0.000 0.818 20 A CB 0.383 19.457 19.000 0.122 0.000 1.087 20 A HN 0.927 nan 8.150 nan 0.000 0.504 21 R N 2.472 123.227 120.500 0.425 0.000 2.153 21 R HA 0.019 4.359 4.340 -0.000 0.000 0.218 21 R C 0.157 176.678 176.300 0.367 0.000 1.072 21 R CA 0.177 56.545 56.100 0.446 0.000 0.990 21 R CB -0.193 30.270 30.300 0.273 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.872 123.913 119.950 0.152 0.000 2.612 22 F HA 0.007 4.534 4.527 0.000 0.000 0.389 22 F C 0.134 176.012 175.800 0.130 0.000 1.055 22 F CA 0.202 58.275 58.000 0.121 0.000 1.232 22 F CB -0.131 38.936 39.000 0.111 0.000 1.044 22 F HN 0.317 nan 8.300 nan 0.000 0.560 23 N N 2.412 121.456 118.700 0.574 0.000 2.901 23 N HA -0.286 4.454 4.740 -0.000 0.000 0.248 23 N C 1.433 177.099 175.510 0.260 0.000 1.044 23 N CA 1.221 54.421 53.050 0.250 0.000 0.847 23 N CB -1.343 37.142 38.487 -0.003 0.000 1.127 23 N HN 0.852 nan 8.380 nan 0.000 0.562 24 Q N -0.672 119.306 119.800 0.297 0.000 2.248 24 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 24 Q C 1.778 177.914 176.000 0.228 0.000 0.984 24 Q CA 1.577 57.544 55.803 0.273 0.000 0.875 24 Q CB -0.549 28.340 28.738 0.251 0.000 0.910 24 Q HN 0.481 nan 8.270 nan 0.000 0.433 25 F N 0.796 120.811 119.950 0.108 0.000 2.192 25 F HA -0.173 4.353 4.527 -0.000 0.000 0.301 25 F C 1.538 177.376 175.800 0.064 0.000 1.079 25 F CA 1.516 59.561 58.000 0.076 0.000 1.303 25 F CB 0.068 39.106 39.000 0.064 0.000 1.024 25 F HN 0.113 nan 8.300 nan 0.000 0.494 26 I N -0.621 120.125 120.570 0.294 0.000 2.729 26 I HA -0.167 4.003 4.170 -0.000 0.000 0.256 26 I C 1.861 178.020 176.117 0.070 0.000 1.115 26 I CA 0.367 61.769 61.300 0.170 0.000 1.446 26 I CB -0.446 37.662 38.000 0.179 0.000 1.176 26 I HN -0.052 nan 8.210 nan 0.000 0.446 27 N N 1.151 119.909 118.700 0.096 0.000 2.272 27 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 27 N C 1.254 176.798 175.510 0.058 0.000 1.014 27 N CA 1.269 54.357 53.050 0.063 0.000 0.870 27 N CB -0.439 38.110 38.487 0.103 0.000 0.975 27 N HN 0.333 nan 8.380 nan 0.000 0.433 28 D N 0.025 120.476 120.400 0.086 0.000 2.104 28 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 28 D C 1.869 178.171 176.300 0.003 0.000 0.994 28 D CA 0.905 54.950 54.000 0.076 0.000 0.830 28 D CB -0.352 40.462 40.800 0.023 0.000 0.959 28 D HN 0.112 nan 8.370 nan 0.000 0.452 29 S N -0.354 115.322 115.700 -0.040 0.000 2.383 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 29 S C 1.906 176.487 174.600 -0.032 0.000 1.026 29 S CA 0.215 58.389 58.200 -0.044 0.000 0.981 29 S CB -0.211 62.955 63.200 -0.056 0.000 0.818 29 S HN 0.030 nan 8.310 nan 0.000 0.472 30 L N 1.416 122.621 121.223 -0.030 0.000 2.013 30 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 30 L C 2.224 179.056 176.870 -0.063 0.000 1.073 30 L CA 1.547 56.359 54.840 -0.046 0.000 0.753 30 L CB -1.079 40.947 42.059 -0.055 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.406 120.776 121.223 -0.068 0.000 1.948 31 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 31 L C 2.206 179.044 176.870 -0.052 0.000 1.074 31 L CA 1.949 56.737 54.840 -0.086 0.000 0.753 31 L CB -1.300 40.709 42.059 -0.083 0.000 0.888 31 L HN 0.317 nan 8.230 nan 0.000 0.432 32 D N -0.201 120.183 120.400 -0.027 0.000 2.242 32 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 32 D C 2.038 178.323 176.300 -0.025 0.000 1.012 32 D CA 1.665 55.654 54.000 -0.019 0.000 0.875 32 D CB -0.813 39.977 40.800 -0.016 0.000 0.922 32 D HN 0.577 nan 8.370 nan 0.000 0.448 33 G N 0.576 109.358 108.800 -0.030 0.000 2.433 33 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 33 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 33 G C 1.752 176.633 174.900 -0.032 0.000 1.186 33 G CA 1.783 46.866 45.100 -0.028 0.000 0.779 33 G HN 0.462 nan 8.290 nan 0.000 0.543 34 A N 0.224 123.017 122.820 -0.045 0.000 1.851 34 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 34 A C 2.655 180.212 177.584 -0.044 0.000 1.195 34 A CA 2.436 54.443 52.037 -0.052 0.000 0.622 34 A CB -0.920 18.034 19.000 -0.076 0.000 0.831 34 A HN 0.379 nan 8.150 nan 0.000 0.444 35 V N 0.737 120.625 119.914 -0.045 0.000 2.231 35 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 35 V C 2.341 178.423 176.094 -0.021 0.000 1.054 35 V CA 2.723 65.003 62.300 -0.033 0.000 1.015 35 V CB -1.250 30.557 31.823 -0.026 0.000 0.638 35 V HN 0.780 nan 8.190 nan 0.000 0.444 36 D N 0.391 120.781 120.400 -0.018 0.000 2.106 36 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 36 D C 2.074 178.367 176.300 -0.012 0.000 0.997 36 D CA 1.931 55.923 54.000 -0.012 0.000 0.834 36 D CB -0.284 40.509 40.800 -0.011 0.000 0.956 36 D HN 0.403 nan 8.370 nan 0.000 0.448 37 A N 0.371 123.182 122.820 -0.016 0.000 1.859 37 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 37 A C 2.465 180.042 177.584 -0.012 0.000 1.209 37 A CA 2.005 54.033 52.037 -0.014 0.000 0.639 37 A CB -1.316 17.673 19.000 -0.018 0.000 0.835 37 A HN 0.427 nan 8.150 nan 0.000 0.450 38 L N -0.677 120.537 121.223 -0.016 0.000 1.963 38 L HA -0.292 4.048 4.340 -0.000 0.000 0.220 38 L C 3.145 180.011 176.870 -0.007 0.000 1.076 38 L CA 2.568 57.401 54.840 -0.013 0.000 0.772 38 L CB -1.202 40.846 42.059 -0.018 0.000 0.892 38 L HN 0.775 nan 8.230 nan 0.000 0.435 39 T N -2.001 112.549 114.554 -0.006 0.000 2.612 39 T HA -0.280 4.070 4.350 -0.000 0.000 0.259 39 T C 1.940 176.639 174.700 -0.002 0.000 1.065 39 T CA 1.265 63.364 62.100 -0.002 0.000 1.167 39 T CB -0.542 68.326 68.868 -0.001 0.000 0.863 39 T HN 0.262 nan 8.240 nan 0.000 0.407 40 R N 0.416 120.914 120.500 -0.003 0.000 2.103 40 R HA -0.078 4.262 4.340 -0.000 0.000 0.242 40 R C 2.286 178.585 176.300 -0.002 0.000 1.142 40 R CA 1.748 57.847 56.100 -0.002 0.000 0.960 40 R CB -0.297 30.001 30.300 -0.003 0.000 0.858 40 R HN 0.461 nan 8.270 nan 0.000 0.439 41 I N -0.574 119.994 120.570 -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 -0.002 0.000 1.094 41 I CA 1.337 62.636 61.300 -0.003 0.000 1.427 41 I CB -1.233 36.764 38.000 -0.004 0.000 1.149 41 I HN 0.365 nan 8.210 nan 0.000 0.438 42 G N -0.365 108.434 108.800 -0.002 0.000 2.920 42 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.208 42 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.208 42 G C 0.822 175.723 174.900 0.001 0.000 1.159 42 G CA 0.109 45.208 45.100 -0.001 0.000 0.784 42 G HN 0.370 nan 8.290 nan 0.000 0.535 43 Q N -1.540 118.260 119.800 0.001 0.000 2.452 43 Q HA -0.168 4.172 4.340 -0.000 0.000 0.248 43 Q C 0.429 176.432 176.000 0.004 0.000 0.874 43 Q CA 0.410 56.214 55.803 0.003 0.000 1.208 43 Q CB -2.171 26.569 28.738 0.003 0.000 1.569 43 Q HN 0.279 nan 8.270 nan 0.000 0.579 44 V N 1.302 121.219 119.914 0.004 0.000 2.572 44 V HA 0.082 4.202 4.120 -0.000 0.000 0.291 44 V C 0.882 176.981 176.094 0.009 0.000 1.039 44 V CA -0.098 62.207 62.300 0.008 0.000 1.055 44 V CB 1.182 33.010 31.823 0.008 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.690 125.097 120.400 0.012 0.000 2.339 45 K HA 0.072 4.392 4.320 -0.000 0.000 0.286 45 K C 0.984 177.594 176.600 0.016 0.000 1.050 45 K CA -0.131 56.164 56.287 0.012 0.000 0.956 45 K CB 0.705 33.212 32.500 0.012 0.000 0.990 45 K HN 0.846 nan 8.250 nan 0.000 0.475 46 D N 1.916 122.325 120.400 0.014 0.000 2.338 46 D HA -0.114 4.526 4.640 -0.000 0.000 0.239 46 D C 0.019 176.332 176.300 0.022 0.000 1.095 46 D CA 0.217 54.226 54.000 0.016 0.000 0.888 46 D CB 0.015 40.822 40.800 0.012 0.000 0.899 46 D HN 0.570 nan 8.370 nan 0.000 0.525 47 D N -1.145 119.270 120.400 0.025 0.000 2.398 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 47 D C 1.042 177.368 176.300 0.043 0.000 1.094 47 D CA -0.342 53.677 54.000 0.031 0.000 0.839 47 D CB -0.018 40.796 40.800 0.025 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.341 119.067 118.700 0.044 0.000 2.299 48 N HA 0.160 4.900 4.740 -0.000 0.000 0.187 48 N C -0.055 175.509 175.510 0.090 0.000 1.099 48 N CA 0.066 53.155 53.050 0.066 0.000 0.867 48 N CB 1.117 39.633 38.487 0.049 0.000 0.974 48 N HN 0.333 nan 8.380 nan 0.000 0.477 49 I N 1.545 122.148 120.570 0.055 0.000 2.325 49 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 49 I C 0.423 176.558 176.117 0.030 0.000 1.019 49 I CA -0.200 61.118 61.300 0.029 0.000 1.302 49 I CB 1.172 39.173 38.000 0.003 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.354 118.907 114.554 -0.001 0.000 2.863 50 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 50 T C -0.795 173.835 174.700 -0.116 0.000 1.009 50 T CA -0.634 61.455 62.100 -0.018 0.000 0.989 50 T CB 1.796 70.703 68.868 0.066 0.000 1.004 50 T HN 0.190 nan 8.240 nan 0.000 0.455 51 V N 4.199 124.062 119.914 -0.085 0.000 2.444 51 V HA 0.539 4.659 4.120 -0.000 0.000 0.294 51 V C -0.479 175.528 176.094 -0.146 0.000 1.022 51 V CA -0.720 61.481 62.300 -0.165 0.000 0.850 51 V CB 1.751 33.481 31.823 -0.155 0.000 0.992 51 V HN 0.906 nan 8.190 nan 0.000 0.426 52 V N 4.388 124.170 119.914 -0.220 0.000 2.350 52 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 52 V C -0.817 175.191 176.094 -0.143 0.000 1.014 52 V CA -0.773 61.463 62.300 -0.106 0.000 0.831 52 V CB 1.306 33.080 31.823 -0.081 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.160 126.453 121.300 -0.012 0.000 2.388 53 W HA 0.537 5.197 4.660 -0.000 0.000 0.308 53 W C 0.288 176.812 176.519 0.009 0.000 1.263 53 W CA -0.468 56.877 57.345 0.001 0.000 1.286 53 W CB 1.072 30.537 29.460 0.008 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.104 123.133 119.914 0.192 0.000 2.834 54 V HA 0.516 4.636 4.120 -0.000 0.000 0.313 54 V C -1.487 174.725 176.094 0.197 0.000 1.060 54 V CA -2.276 60.117 62.300 0.155 0.000 0.989 54 V CB 1.523 33.397 31.823 0.086 0.000 1.041 54 V HN 0.299 nan 8.190 nan 0.000 0.459 55 P HA 0.060 nan 4.420 nan 0.000 0.210 55 P C 0.758 178.196 177.300 0.229 0.000 1.191 55 P CA 1.562 64.763 63.100 0.169 0.000 0.917 55 P CB -0.052 31.720 31.700 0.120 0.000 0.778 56 G N -1.750 107.188 108.800 0.231 0.000 2.488 56 G HA2 0.428 4.388 3.960 -0.000 0.000 0.318 56 G HA3 0.428 4.388 3.960 -0.000 0.000 0.318 56 G C 1.008 176.037 174.900 0.216 0.000 1.188 56 G CA 0.153 45.431 45.100 0.296 0.000 0.944 56 G HN 0.221 nan 8.290 nan 0.000 0.495 57 A N -0.536 122.397 122.820 0.188 0.000 2.014 57 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 57 A C 1.892 179.550 177.584 0.123 0.000 1.163 57 A CA 1.261 53.358 52.037 0.098 0.000 0.652 57 A CB -0.598 18.422 19.000 0.034 0.000 0.808 57 A HN 0.743 nan 8.150 nan 0.000 0.449 58 Y N 1.528 121.855 120.300 0.045 0.000 2.384 58 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 58 Y C 1.914 177.835 175.900 0.036 0.000 1.152 58 Y CA 1.828 59.948 58.100 0.034 0.000 1.258 58 Y CB 0.128 38.620 38.460 0.053 0.000 0.979 58 Y HN 0.434 nan 8.280 nan 0.000 0.549 59 E N -0.164 120.064 120.200 0.048 0.000 2.299 59 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 59 E C 2.356 178.921 176.600 -0.059 0.000 0.998 59 E CA 0.484 56.868 56.400 -0.026 0.000 0.851 59 E CB -0.603 29.134 29.700 0.063 0.000 0.795 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.085 122.283 121.223 -0.041 0.000 2.085 60 L HA -0.222 4.118 4.340 -0.000 0.000 0.218 60 L C -0.467 176.363 176.870 -0.066 0.000 1.080 60 L CA 1.938 56.746 54.840 -0.055 0.000 0.776 60 L CB -1.934 40.091 42.059 -0.057 0.000 0.891 60 L HN 0.148 nan 8.230 nan 0.000 0.437 61 P HA -0.216 nan 4.420 nan 0.000 0.208 61 P C 1.999 179.257 177.300 -0.070 0.000 1.195 61 P CA 1.216 64.269 63.100 -0.079 0.000 0.927 61 P CB -0.032 31.597 31.700 -0.118 0.000 0.778 62 L N -0.955 120.215 121.223 -0.088 0.000 2.030 62 L HA -0.346 3.994 4.340 -0.000 0.000 0.222 62 L C 2.252 179.103 176.870 -0.033 0.000 1.082 62 L CA 2.531 57.337 54.840 -0.056 0.000 0.785 62 L CB -1.188 40.838 42.059 -0.055 0.000 0.895 62 L HN -0.016 nan 8.230 nan 0.000 0.439 63 A N -0.604 122.196 122.820 -0.034 0.000 1.865 63 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 63 A C 2.310 179.872 177.584 -0.036 0.000 1.191 63 A CA 2.875 54.896 52.037 -0.026 0.000 0.623 63 A CB -1.159 17.823 19.000 -0.029 0.000 0.826 63 A HN 0.639 nan 8.150 nan 0.000 0.444 64 T N -1.953 112.571 114.554 -0.049 0.000 2.867 64 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 64 T C 1.729 176.416 174.700 -0.021 0.000 1.057 64 T CA 1.643 63.713 62.100 -0.051 0.000 1.136 64 T CB -0.337 68.498 68.868 -0.056 0.000 0.874 64 T HN 0.638 nan 8.240 nan 0.000 0.466 65 E N 1.337 121.526 120.200 -0.018 0.000 2.023 65 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 65 E C 2.528 179.135 176.600 0.012 0.000 1.003 65 E CA 1.268 57.666 56.400 -0.005 0.000 0.809 65 E CB -0.659 29.033 29.700 -0.013 0.000 0.755 65 E HN 0.634 nan 8.360 nan 0.000 0.449 66 A N 1.400 124.227 122.820 0.012 0.000 1.884 66 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 66 A C 2.303 179.926 177.584 0.064 0.000 1.197 66 A CA 1.989 54.045 52.037 0.031 0.000 0.637 66 A CB -1.046 17.971 19.000 0.028 0.000 0.827 66 A HN 0.389 nan 8.150 nan 0.000 0.450 67 L N -1.269 119.994 121.223 0.067 0.000 2.083 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 67 L C 3.069 180.063 176.870 0.207 0.000 1.083 67 L CA 1.169 56.102 54.840 0.155 0.000 0.752 67 L CB -0.661 41.385 42.059 -0.022 0.000 0.899 67 L HN 0.495 nan 8.230 nan 0.000 0.433 68 A N -0.248 122.633 122.820 0.102 0.000 1.872 68 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 68 A C 2.306 179.929 177.584 0.066 0.000 1.187 68 A CA 0.979 53.069 52.037 0.088 0.000 0.614 68 A CB -0.205 18.822 19.000 0.045 0.000 0.826 68 A HN 0.173 nan 8.150 nan 0.000 0.442 69 K N 0.405 120.834 120.400 0.048 0.000 2.152 69 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 69 K C 2.253 178.870 176.600 0.029 0.000 1.048 69 K CA 1.351 57.657 56.287 0.031 0.000 0.933 69 K CB -0.648 31.865 32.500 0.023 0.000 0.721 69 K HN 0.516 nan 8.250 nan 0.000 0.447 70 S N 0.060 115.789 115.700 0.048 0.000 2.402 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 70 S C 1.655 176.244 174.600 -0.017 0.000 1.030 70 S CA 2.041 60.257 58.200 0.026 0.000 1.003 70 S CB -0.407 62.833 63.200 0.066 0.000 0.813 70 S HN 0.551 nan 8.310 nan 0.000 0.477 71 G N 0.766 109.567 108.800 0.001 0.000 2.220 71 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.269 71 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.269 71 G C 0.875 175.713 174.900 -0.103 0.000 0.977 71 G CA 0.996 46.079 45.100 -0.028 0.000 0.634 71 G HN 0.622 nan 8.290 nan 0.000 0.539 72 K N -0.788 119.475 120.400 -0.227 0.000 2.211 72 K HA 0.083 4.403 4.320 -0.000 0.000 0.203 72 K C 0.275 176.518 176.600 -0.594 0.000 1.050 72 K CA 0.876 56.861 56.287 -0.503 0.000 0.945 72 K CB -0.082 31.954 32.500 -0.774 0.000 0.732 72 K HN 0.527 nan 8.250 nan 0.000 0.451 73 Y N -0.358 119.937 120.300 -0.008 0.000 2.468 73 Y HA 0.185 4.735 4.550 -0.000 0.000 0.342 73 Y C 0.571 176.465 175.900 -0.009 0.000 1.021 73 Y CA -1.160 56.934 58.100 -0.010 0.000 1.079 73 Y CB 1.509 39.961 38.460 -0.013 0.000 1.226 73 Y HN -0.113 nan 8.280 nan 0.000 0.460 74 D N 1.105 121.595 120.400 0.150 0.000 2.333 74 D HA 0.305 4.945 4.640 -0.000 0.000 0.208 74 D C 0.055 176.394 176.300 0.066 0.000 0.984 74 D CA 0.768 54.814 54.000 0.077 0.000 0.873 74 D CB 0.561 41.392 40.800 0.052 0.000 0.935 74 D HN 0.543 nan 8.370 nan 0.000 0.521 75 A N -0.121 122.746 122.820 0.078 0.000 2.590 75 A HA 0.459 4.779 4.320 -0.000 0.000 0.294 75 A C -1.573 176.010 177.584 -0.002 0.000 1.046 75 A CA -0.611 51.447 52.037 0.034 0.000 0.684 75 A CB 1.197 20.206 19.000 0.016 0.000 1.279 75 A HN -0.115 nan 8.150 nan 0.000 0.415 76 V N 1.228 121.124 119.914 -0.030 0.000 2.487 76 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 76 V C -0.288 175.761 176.094 -0.075 0.000 1.028 76 V CA -0.658 61.590 62.300 -0.087 0.000 0.860 76 V CB 1.626 33.393 31.823 -0.094 0.000 0.991 76 V HN 0.771 nan 8.190 nan 0.000 0.427 77 V N 4.111 123.963 119.914 -0.102 0.000 2.383 77 V HA 0.650 4.770 4.120 -0.000 0.000 0.275 77 V C 0.588 176.605 176.094 -0.129 0.000 1.036 77 V CA -0.363 61.878 62.300 -0.097 0.000 0.889 77 V CB 1.425 33.188 31.823 -0.101 0.000 0.985 77 V HN 0.980 nan 8.190 nan 0.000 0.459 78 A N 6.630 129.378 122.820 -0.120 0.000 2.253 78 A HA 0.772 5.092 4.320 -0.000 0.000 0.316 78 A C -0.897 176.564 177.584 -0.204 0.000 1.327 78 A CA -0.371 51.574 52.037 -0.152 0.000 0.917 78 A CB 0.225 19.154 19.000 -0.118 0.000 1.162 78 A HN 0.609 nan 8.150 nan 0.000 0.535 79 L N 2.371 123.471 121.223 -0.206 0.000 2.322 79 L HA 0.867 5.207 4.340 -0.000 0.000 0.281 79 L C 0.587 177.348 176.870 -0.181 0.000 1.014 79 L CA 0.182 54.899 54.840 -0.206 0.000 0.815 79 L CB 1.509 43.446 42.059 -0.204 0.000 1.247 79 L HN 0.939 nan 8.230 nan 0.000 0.421 80 G N 1.036 109.731 108.800 -0.175 0.000 2.523 80 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 80 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 80 G C -1.593 173.240 174.900 -0.112 0.000 1.450 80 G CA -0.437 44.593 45.100 -0.117 0.000 0.790 80 G HN 0.358 nan 8.290 nan 0.000 0.496 81 T N -0.075 114.437 114.554 -0.070 0.000 2.861 81 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 81 T C -0.840 173.814 174.700 -0.076 0.000 1.003 81 T CA -0.337 61.728 62.100 -0.059 0.000 0.977 81 T CB 1.768 70.621 68.868 -0.025 0.000 0.996 81 T HN 0.662 nan 8.240 nan 0.000 0.448 82 V N 5.133 125.031 119.914 -0.026 0.000 2.398 82 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 82 V C -0.319 175.884 176.094 0.181 0.000 1.014 82 V CA -0.736 61.572 62.300 0.014 0.000 0.838 82 V CB 0.982 32.781 31.823 -0.039 0.000 1.018 82 V HN 0.788 nan 8.190 nan 0.000 0.432 83 I N 3.835 124.469 120.570 0.107 0.000 2.385 83 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 83 I C 0.723 176.903 176.117 0.105 0.000 0.988 83 I CA -0.579 60.776 61.300 0.091 0.000 1.265 83 I CB 1.323 39.322 38.000 -0.002 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 3.944 124.340 120.500 -0.173 0.000 2.537 84 R HA 0.332 4.672 4.340 -0.000 0.000 0.280 84 R C 0.176 176.392 176.300 -0.139 0.000 1.058 84 R CA 0.173 56.018 56.100 -0.426 0.000 1.057 84 R CB 0.641 30.391 30.300 -0.916 0.000 0.973 84 R HN 0.880 nan 8.270 nan 0.000 0.438 85 G N 1.312 110.096 108.800 -0.026 0.000 2.990 85 G HA2 0.321 4.281 3.960 -0.000 0.000 0.208 85 G HA3 0.321 4.281 3.960 -0.000 0.000 0.208 85 G C 0.547 175.444 174.900 -0.004 0.000 1.334 85 G CA -0.296 44.810 45.100 0.010 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.138 107.672 108.800 0.017 0.000 2.511 86 G HA2 0.267 4.227 3.960 -0.000 0.000 0.217 86 G HA3 0.267 4.227 3.960 -0.000 0.000 0.217 86 G C 0.963 175.881 174.900 0.031 0.000 1.133 86 G CA 1.701 46.808 45.100 0.012 0.000 0.792 86 G HN 0.958 nan 8.290 nan 0.000 0.539 87 T N -3.781 110.813 114.554 0.066 0.000 2.938 87 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 87 T C 1.032 175.811 174.700 0.132 0.000 1.028 87 T CA 0.069 62.227 62.100 0.097 0.000 1.005 87 T CB 1.941 70.879 68.868 0.117 0.000 1.157 87 T HN 0.190 nan 8.240 nan 0.000 0.550 88 A N -0.562 122.343 122.820 0.142 0.000 2.276 88 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 88 A C 1.801 179.467 177.584 0.138 0.000 1.230 88 A CA 0.235 52.334 52.037 0.104 0.000 0.844 88 A CB -1.444 17.583 19.000 0.044 0.000 0.860 88 A HN 1.047 nan 8.150 nan 0.000 0.486 89 H N -0.742 118.421 119.070 0.155 0.000 2.387 89 H HA -0.232 4.324 4.556 -0.000 0.000 0.299 89 H C 1.738 177.142 175.328 0.125 0.000 1.099 89 H CA 2.157 58.313 56.048 0.179 0.000 1.315 89 H CB -0.228 29.616 29.762 0.136 0.000 1.380 89 H HN 0.621 nan 8.280 nan 0.000 0.513 90 F N 1.918 121.873 119.950 0.009 0.000 2.115 90 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 90 F C 2.431 178.141 175.800 -0.150 0.000 1.092 90 F CA 2.161 60.122 58.000 -0.066 0.000 1.245 90 F CB -0.296 38.686 39.000 -0.030 0.000 0.995 90 F HN 0.155 nan 8.300 nan 0.000 0.481 91 E N -0.523 119.537 120.200 -0.233 0.000 2.077 91 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 91 E C 1.941 178.239 176.600 -0.503 0.000 0.989 91 E CA 2.067 58.189 56.400 -0.463 0.000 0.800 91 E CB -0.487 28.865 29.700 -0.579 0.000 0.746 91 E HN 0.632 nan 8.360 nan 0.000 0.452 92 Y N -1.122 119.066 120.300 -0.186 0.000 2.365 92 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 92 Y C 2.085 177.882 175.900 -0.171 0.000 1.119 92 Y CA 0.377 58.382 58.100 -0.157 0.000 1.203 92 Y CB -0.479 37.894 38.460 -0.145 0.000 1.026 92 Y HN -0.076 nan 8.280 nan 0.000 0.549 93 V N 0.144 119.947 119.914 -0.185 0.000 2.216 93 V HA -0.311 3.809 4.120 -0.000 0.000 0.243 93 V C 2.582 178.639 176.094 -0.061 0.000 1.044 93 V CA 1.995 64.226 62.300 -0.115 0.000 0.995 93 V CB -1.437 30.242 31.823 -0.240 0.000 0.633 93 V HN 0.393 nan 8.190 nan 0.000 0.446 94 A N 0.343 123.006 122.820 -0.261 0.000 1.986 94 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 94 A C 2.292 179.818 177.584 -0.095 0.000 1.171 94 A CA 2.157 54.062 52.037 -0.219 0.000 0.640 94 A CB -1.202 17.492 19.000 -0.510 0.000 0.811 94 A HN 0.591 nan 8.150 nan 0.000 0.451 95 G N -0.627 108.105 108.800 -0.114 0.000 2.454 95 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 95 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 95 G C 1.533 176.452 174.900 0.032 0.000 1.217 95 G CA 0.952 46.028 45.100 -0.039 0.000 0.799 95 G HN 0.757 nan 8.290 nan 0.000 0.538 96 G N 0.556 109.419 108.800 0.105 0.000 2.564 96 G HA2 0.146 4.106 3.960 -0.000 0.000 0.216 96 G HA3 0.146 4.106 3.960 -0.000 0.000 0.216 96 G C 1.628 176.555 174.900 0.045 0.000 1.124 96 G CA 1.516 46.693 45.100 0.128 0.000 0.764 96 G HN 0.693 nan 8.290 nan 0.000 0.550 97 A N 0.181 123.043 122.820 0.070 0.000 1.920 97 A HA 0.254 4.574 4.320 -0.000 0.000 0.209 97 A C 2.519 180.191 177.584 0.148 0.000 1.229 97 A CA 1.542 53.620 52.037 0.069 0.000 0.671 97 A CB -0.629 18.422 19.000 0.085 0.000 0.886 97 A HN 0.370 nan 8.150 nan 0.000 0.461 98 S N 0.664 116.464 115.700 0.168 0.000 2.353 98 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 98 S C 1.754 176.325 174.600 -0.049 0.000 1.035 98 S CA 2.094 60.321 58.200 0.046 0.000 1.025 98 S CB -0.638 62.441 63.200 -0.202 0.000 0.902 98 S HN 0.700 nan 8.310 nan 0.000 0.440 99 N N 0.382 119.060 118.700 -0.037 0.000 2.171 99 N HA 0.081 4.821 4.740 -0.000 0.000 0.184 99 N C 2.047 177.542 175.510 -0.024 0.000 1.021 99 N CA 0.761 53.787 53.050 -0.041 0.000 0.854 99 N CB -0.596 37.875 38.487 -0.027 0.000 0.994 99 N HN 0.497 nan 8.380 nan 0.000 0.426 100 G N 1.690 110.479 108.800 -0.018 0.000 2.514 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 100 G C 1.433 176.322 174.900 -0.018 0.000 1.198 100 G CA 0.667 45.746 45.100 -0.036 0.000 0.780 100 G HN 0.130 nan 8.290 nan 0.000 0.565 101 L N 0.662 121.894 121.223 0.015 0.000 2.017 101 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 101 L C 3.461 180.345 176.870 0.022 0.000 1.073 101 L CA 1.107 55.970 54.840 0.038 0.000 0.745 101 L CB -0.457 41.678 42.059 0.126 0.000 0.894 101 L HN 0.331 nan 8.230 nan 0.000 0.432 102 A N -1.010 121.811 122.820 0.001 0.000 1.902 102 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 102 A C 2.535 180.107 177.584 -0.020 0.000 1.181 102 A CA 2.093 54.114 52.037 -0.025 0.000 0.623 102 A CB -0.710 18.248 19.000 -0.070 0.000 0.818 102 A HN 0.382 nan 8.150 nan 0.000 0.443 103 S N -0.628 115.060 115.700 -0.020 0.000 2.348 103 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 103 S C 1.944 176.537 174.600 -0.011 0.000 1.033 103 S CA 1.684 59.874 58.200 -0.017 0.000 1.010 103 S CB -0.609 62.580 63.200 -0.018 0.000 0.891 103 S HN 0.320 nan 8.310 nan 0.000 0.442 104 V N 2.407 122.315 119.914 -0.010 0.000 2.250 104 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 104 V C 2.849 178.942 176.094 -0.001 0.000 1.060 104 V CA 2.158 64.454 62.300 -0.006 0.000 1.030 104 V CB -1.463 30.355 31.823 -0.008 0.000 0.643 104 V HN 0.648 nan 8.190 nan 0.000 0.445 105 A N -0.856 121.965 122.820 0.001 0.000 1.883 105 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 105 A C 2.268 179.853 177.584 0.000 0.000 1.186 105 A CA 2.333 54.372 52.037 0.003 0.000 0.624 105 A CB -0.619 18.384 19.000 0.005 0.000 0.822 105 A HN 0.667 nan 8.150 nan 0.000 0.444 106 Q N -0.687 119.110 119.800 -0.005 0.000 2.124 106 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 106 Q C 1.036 177.033 176.000 -0.004 0.000 0.977 106 Q CA 1.863 57.662 55.803 -0.006 0.000 0.850 106 Q CB -0.120 28.612 28.738 -0.011 0.000 0.901 106 Q HN 0.628 nan 8.270 nan 0.000 0.429 107 D N -0.154 120.245 120.400 -0.003 0.000 2.162 107 D HA -0.091 4.549 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 1.499 55.498 54.000 -0.002 0.000 0.847 107 D CB -0.236 40.563 40.800 -0.002 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.521 115.181 115.700 0.004 0.000 2.496 108 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 108 S C 1.924 176.530 174.600 0.009 0.000 0.996 108 S CA 0.960 59.165 58.200 0.008 0.000 0.927 108 S CB -0.029 63.179 63.200 0.014 0.000 0.774 108 S HN 0.323 nan 8.310 nan 0.000 0.524 109 G N 0.519 109.323 108.800 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 0.146 175.052 174.900 0.010 0.000 0.975 109 G CA 0.389 45.493 45.100 0.006 0.000 0.648 109 G HN 0.781 nan 8.290 nan 0.000 0.538 110 V N 2.009 121.932 119.914 0.015 0.000 2.583 110 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 110 V C -1.500 174.604 176.094 0.016 0.000 1.051 110 V CA -1.390 60.922 62.300 0.021 0.000 1.010 110 V CB 1.348 33.191 31.823 0.033 0.000 0.988 110 V HN 0.100 nan 8.190 nan 0.000 0.478 111 P HA 0.191 nan 4.420 nan 0.000 0.271 111 P C -0.832 176.475 177.300 0.011 0.000 1.220 111 P CA 0.071 63.179 63.100 0.013 0.000 0.768 111 P CB 0.569 32.276 31.700 0.012 0.000 0.848 112 V N 3.193 123.116 119.914 0.015 0.000 2.448 112 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 112 V C 0.257 176.375 176.094 0.039 0.000 1.025 112 V CA -0.910 61.400 62.300 0.018 0.000 0.859 112 V CB 1.521 33.358 31.823 0.023 0.000 0.988 112 V HN 0.587 nan 8.190 nan 0.000 0.431 113 A N 4.426 127.262 122.820 0.026 0.000 2.289 113 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 113 A C -0.695 176.933 177.584 0.074 0.000 1.208 113 A CA -0.298 51.765 52.037 0.044 0.000 0.845 113 A CB 0.141 19.143 19.000 0.003 0.000 1.125 113 A HN 0.791 nan 8.150 nan 0.000 0.517 114 F N 3.738 123.666 119.950 -0.036 0.000 2.499 114 F HA 0.482 5.009 4.527 -0.000 0.000 0.353 114 F C 1.028 176.807 175.800 -0.034 0.000 1.196 114 F CA -0.342 57.636 58.000 -0.037 0.000 1.244 114 F CB 0.350 39.331 39.000 -0.032 0.000 1.577 114 F HN 0.508 nan 8.300 nan 0.000 0.614 115 G N 5.068 113.677 108.800 -0.319 0.000 4.464 115 G HA2 0.448 4.408 3.960 -0.000 0.000 0.297 115 G HA3 0.448 4.408 3.960 -0.000 0.000 0.297 115 G C -1.168 173.475 174.900 -0.429 0.000 1.342 115 G CA -0.293 44.640 45.100 -0.280 0.000 1.335 115 G HN 0.344 nan 8.290 nan 0.000 0.609 116 V N 1.748 121.187 119.914 -0.792 0.000 2.378 116 V HA 0.375 4.494 4.120 -0.000 0.000 0.288 116 V C 0.355 176.242 176.094 -0.344 0.000 1.016 116 V CA -0.954 60.961 62.300 -0.642 0.000 0.840 116 V CB 1.488 32.763 31.823 -0.913 0.000 0.994 116 V HN 0.293 nan 8.190 nan 0.000 0.431 117 L N 4.634 125.762 121.223 -0.158 0.000 2.416 117 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 117 L C 0.487 177.370 176.870 0.022 0.000 1.161 117 L CA 0.197 55.015 54.840 -0.037 0.000 0.845 117 L CB 1.125 43.174 42.059 -0.016 0.000 1.119 117 L HN 0.824 nan 8.230 nan 0.000 0.464 118 T N -1.489 113.127 114.554 0.104 0.000 3.226 118 T HA 0.347 4.697 4.350 -0.000 0.000 0.378 118 T C -0.050 174.797 174.700 0.244 0.000 1.380 118 T CA -0.839 61.392 62.100 0.217 0.000 1.396 118 T CB 0.626 69.624 68.868 0.217 0.000 1.044 118 T HN 0.673 nan 8.240 nan 0.000 0.586 119 T N -0.808 113.853 114.554 0.178 0.000 2.922 119 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 119 T C 0.562 175.227 174.700 -0.058 0.000 1.005 119 T CA -0.830 61.305 62.100 0.058 0.000 0.982 119 T CB 1.825 70.711 68.868 0.030 0.000 1.158 119 T HN 0.139 nan 8.240 nan 0.000 0.566 120 E N 0.236 120.377 120.200 -0.099 0.000 2.364 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 120 E C 0.816 177.344 176.600 -0.119 0.000 0.990 120 E CA 0.350 56.646 56.400 -0.174 0.000 0.886 120 E CB 0.376 29.994 29.700 -0.137 0.000 0.866 120 E HN 0.768 nan 8.360 nan 0.000 0.493 121 S N -0.716 114.944 115.700 -0.067 0.000 2.618 121 S HA 0.378 4.848 4.470 -0.000 0.000 0.277 121 S C 0.715 175.299 174.600 -0.027 0.000 1.138 121 S CA -0.702 57.470 58.200 -0.047 0.000 0.844 121 S CB 0.968 64.145 63.200 -0.039 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.177 121.732 120.570 -0.026 0.000 2.286 122 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 122 I C 2.638 178.755 176.117 -0.001 0.000 1.115 122 I CA 1.712 63.002 61.300 -0.017 0.000 1.392 122 I CB -0.878 37.097 38.000 -0.041 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.235 121.431 120.200 -0.007 0.000 2.049 123 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 123 E C 2.154 178.761 176.600 0.012 0.000 1.007 123 E CA 1.942 58.344 56.400 0.003 0.000 0.809 123 E CB -0.315 29.382 29.700 -0.005 0.000 0.749 123 E HN 0.568 nan 8.360 nan 0.000 0.450 124 Q N -0.386 119.417 119.800 0.005 0.000 2.084 124 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 124 Q C 2.291 178.304 176.000 0.021 0.000 0.978 124 Q CA 1.446 57.255 55.803 0.010 0.000 0.844 124 Q CB -0.293 28.448 28.738 0.004 0.000 0.898 124 Q HN 0.453 nan 8.270 nan 0.000 0.426 125 A N 1.299 124.134 122.820 0.025 0.000 1.908 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 125 A C 2.016 179.629 177.584 0.048 0.000 1.181 125 A CA 1.311 53.369 52.037 0.036 0.000 0.627 125 A CB -0.658 18.366 19.000 0.040 0.000 0.818 125 A HN 0.306 nan 8.150 nan 0.000 0.445 126 I N -0.076 120.530 120.570 0.060 0.000 2.361 126 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 126 I C 2.165 178.311 176.117 0.049 0.000 1.133 126 I CA 1.572 62.918 61.300 0.076 0.000 1.413 126 I CB -1.572 36.481 38.000 0.088 0.000 1.073 126 I HN 0.480 nan 8.210 nan 0.000 0.424 127 E N 0.826 121.047 120.200 0.035 0.000 2.204 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 127 E C 1.965 178.578 176.600 0.021 0.000 0.989 127 E CA 0.840 57.255 56.400 0.025 0.000 0.824 127 E CB 0.011 29.723 29.700 0.019 0.000 0.756 127 E HN 0.483 nan 8.360 nan 0.000 0.477 128 R N -0.464 120.049 120.500 0.022 0.000 2.362 128 R HA 0.224 4.564 4.340 -0.000 0.000 0.227 128 R C 0.855 177.161 176.300 0.010 0.000 0.905 128 R CA 0.229 56.338 56.100 0.015 0.000 1.067 128 R CB 0.820 31.130 30.300 0.016 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.682 123.511 122.820 0.016 0.000 2.684 129 A HA 0.442 4.762 4.320 -0.000 0.000 0.288 129 A C 0.772 178.358 177.584 0.003 0.000 1.337 129 A CA 0.233 52.275 52.037 0.009 0.000 0.946 129 A CB -0.034 18.981 19.000 0.024 0.000 1.093 129 A HN 0.307 nan 8.150 nan 0.000 0.543 130 G N -0.704 108.098 108.800 0.003 0.000 2.245 130 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.130 130 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.130 130 G C 0.250 175.153 174.900 0.006 0.000 1.040 130 G CA 0.574 45.674 45.100 -0.000 0.000 0.713 130 G HN 1.370 nan 8.290 nan 0.000 0.488 131 T N -3.207 111.353 114.554 0.011 0.000 2.442 131 T HA 0.518 4.868 4.350 -0.000 0.000 0.196 131 T C 1.581 176.287 174.700 0.011 0.000 0.744 131 T CA 0.664 62.771 62.100 0.013 0.000 1.320 131 T CB 0.407 69.286 68.868 0.019 0.000 1.899 131 T HN 0.068 nan 8.240 nan 0.000 0.464 132 K N 1.430 121.837 120.400 0.012 0.000 2.052 132 K HA -0.073 4.247 4.320 -0.000 0.000 0.215 132 K C 1.852 178.457 176.600 0.009 0.000 1.053 132 K CA 1.849 58.142 56.287 0.010 0.000 0.934 132 K CB -0.650 31.856 32.500 0.011 0.000 0.717 132 K HN 0.603 nan 8.250 nan 0.000 0.450 133 A N 1.112 123.938 122.820 0.011 0.000 2.797 133 A HA 0.415 4.735 4.320 -0.000 0.000 0.287 133 A C 0.689 178.278 177.584 0.009 0.000 1.369 133 A CA 0.355 52.398 52.037 0.010 0.000 0.968 133 A CB -0.733 18.275 19.000 0.013 0.000 1.069 133 A HN 0.457 nan 8.150 nan 0.000 0.571 134 G N 0.374 109.178 108.800 0.006 0.000 2.601 134 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 134 G C -0.228 174.673 174.900 0.001 0.000 1.294 134 G CA 0.022 45.124 45.100 0.003 0.000 0.912 134 G HN 0.793 nan 8.290 nan 0.000 0.574 135 N N 0.474 119.172 118.700 -0.003 0.000 2.617 135 N HA 0.261 5.001 4.740 -0.000 0.000 0.263 135 N C 1.165 176.666 175.510 -0.015 0.000 1.074 135 N CA -0.487 52.557 53.050 -0.010 0.000 0.841 135 N CB 1.135 39.614 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.146 121.536 120.400 -0.017 0.000 2.286 136 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 136 K C 1.500 178.075 176.600 -0.041 0.000 1.045 136 K CA 1.229 57.502 56.287 -0.023 0.000 0.935 136 K CB 0.049 32.532 32.500 -0.028 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.460 137 G N 1.154 109.926 108.800 -0.047 0.000 2.511 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 137 G C 1.605 176.476 174.900 -0.048 0.000 1.218 137 G CA 1.151 46.215 45.100 -0.060 0.000 0.788 137 G HN 0.374 nan 8.290 nan 0.000 0.560 138 A N 0.418 123.217 122.820 -0.035 0.000 1.978 138 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 138 A C 2.177 179.748 177.584 -0.021 0.000 1.170 138 A CA 2.121 54.142 52.037 -0.027 0.000 0.636 138 A CB -0.424 18.564 19.000 -0.020 0.000 0.810 138 A HN 0.567 nan 8.150 nan 0.000 0.448 139 E N -0.116 120.073 120.200 -0.018 0.000 2.072 139 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 139 E C 2.115 178.710 176.600 -0.009 0.000 0.982 139 E CA 0.897 57.292 56.400 -0.009 0.000 0.803 139 E CB -0.259 29.440 29.700 -0.002 0.000 0.755 139 E HN 0.511 nan 8.360 nan 0.000 0.453 140 A N 1.365 124.174 122.820 -0.019 0.000 1.902 140 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 140 A C 2.413 179.983 177.584 -0.023 0.000 1.181 140 A CA 1.743 53.769 52.037 -0.019 0.000 0.623 140 A CB -0.775 18.198 19.000 -0.046 0.000 0.818 140 A HN 0.422 nan 8.150 nan 0.000 0.443 141 A N -0.637 122.163 122.820 -0.033 0.000 1.908 141 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 141 A C 2.028 179.601 177.584 -0.018 0.000 1.181 141 A CA 1.796 53.813 52.037 -0.032 0.000 0.627 141 A CB -0.528 18.450 19.000 -0.037 0.000 0.818 141 A HN 0.397 nan 8.150 nan 0.000 0.445 142 L N 0.332 121.547 121.223 -0.013 0.000 2.056 142 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 142 L C 2.985 179.854 176.870 -0.002 0.000 1.078 142 L CA 2.540 57.376 54.840 -0.007 0.000 0.749 142 L CB -1.342 40.714 42.059 -0.005 0.000 0.901 142 L HN 0.659 nan 8.230 nan 0.000 0.433 143 T N -3.557 110.997 114.554 0.001 0.000 2.881 143 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 143 T C 1.892 176.595 174.700 0.005 0.000 1.068 143 T CA 0.951 63.054 62.100 0.006 0.000 1.131 143 T CB -0.461 68.416 68.868 0.014 0.000 0.871 143 T HN 0.236 nan 8.240 nan 0.000 0.479 144 A N 2.280 125.100 122.820 0.000 0.000 1.835 144 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 144 A C 2.422 180.007 177.584 0.001 0.000 1.199 144 A CA 1.486 53.522 52.037 -0.001 0.000 0.615 144 A CB -1.042 17.951 19.000 -0.011 0.000 0.838 144 A HN 0.511 nan 8.150 nan 0.000 0.444 145 L N -0.746 120.476 121.223 -0.001 0.000 1.978 145 L HA -0.302 4.038 4.340 -0.000 0.000 0.218 145 L C 2.734 179.606 176.870 0.003 0.000 1.075 145 L CA 2.243 57.084 54.840 0.002 0.000 0.767 145 L CB -0.807 41.252 42.059 0.000 0.000 0.890 145 L HN 0.630 nan 8.230 nan 0.000 0.434 146 E N -0.280 119.922 120.200 0.003 0.000 2.097 146 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 146 E C 2.348 178.951 176.600 0.004 0.000 1.000 146 E CA 1.451 57.853 56.400 0.003 0.000 0.804 146 E CB 0.051 29.753 29.700 0.003 0.000 0.740 146 E HN 0.302 nan 8.360 nan 0.000 0.454 147 M N 0.365 119.968 119.600 0.005 0.000 2.117 147 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 147 M C 2.327 178.631 176.300 0.006 0.000 1.065 147 M CA 1.225 56.529 55.300 0.006 0.000 1.114 147 M CB -0.816 31.788 32.600 0.007 0.000 1.361 147 M HN 0.252 nan 8.290 nan 0.000 0.408 148 I N 0.672 121.247 120.570 0.008 0.000 2.113 148 I HA -0.400 3.770 4.170 -0.000 0.000 0.242 148 I C 1.990 178.111 176.117 0.007 0.000 1.064 148 I CA 1.493 62.798 61.300 0.009 0.000 1.320 148 I CB -0.691 37.315 38.000 0.011 0.000 1.028 148 I HN 0.332 nan 8.210 nan 0.000 0.406 149 N N 0.391 119.094 118.700 0.005 0.000 2.142 149 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 149 N C 1.860 177.372 175.510 0.003 0.000 1.023 149 N CA 1.047 54.099 53.050 0.004 0.000 0.852 149 N CB -0.677 37.812 38.487 0.003 0.000 0.998 149 N HN 0.156 nan 8.380 nan 0.000 0.424 150 V N 1.530 121.446 119.914 0.003 0.000 2.332 150 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 150 V C 2.316 178.411 176.094 0.002 0.000 1.055 150 V CA 1.330 63.631 62.300 0.002 0.000 1.038 150 V CB -0.539 31.285 31.823 0.002 0.000 0.651 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.376 120.849 121.223 0.003 0.000 2.007 151 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 151 L C 2.600 179.472 176.870 0.003 0.000 1.073 151 L CA 2.012 56.853 54.840 0.003 0.000 0.744 151 L CB -0.685 41.376 42.059 0.004 0.000 0.898 151 L HN 0.257 nan 8.230 nan 0.000 0.435 152 K N 0.679 121.081 120.400 0.003 0.000 2.189 152 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 152 K C 1.365 177.965 176.600 0.001 0.000 1.046 152 K CA 1.533 57.822 56.287 0.003 0.000 0.928 152 K CB -0.118 32.384 32.500 0.003 0.000 0.720 152 K HN 0.328 nan 8.250 nan 0.000 0.458 153 A N 1.161 123.982 122.820 0.001 0.000 2.416 153 A HA 0.254 4.574 4.320 -0.000 0.000 0.252 153 A C 0.109 177.693 177.584 0.000 0.000 1.353 153 A CA -0.089 51.949 52.037 0.001 0.000 0.996 153 A CB -0.746 18.255 19.000 0.001 0.000 0.961 153 A HN 0.374 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