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_1 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 5.006 123.706 118.700 -0.001 0.000 2.509 2 N HA 0.819 5.559 4.740 -0.000 0.000 0.287 2 N C -1.343 174.167 175.510 -0.001 0.000 1.121 2 N CA -0.699 52.350 53.050 -0.001 0.000 0.977 2 N CB 1.664 40.151 38.487 -0.001 0.000 1.167 2 N HN 0.641 nan 8.380 nan 0.000 0.476 3 I N 0.959 121.528 120.570 -0.001 0.000 2.769 3 I HA 0.357 4.527 4.170 -0.000 0.000 0.298 3 I C -0.734 175.382 176.117 -0.000 0.000 1.128 3 I CA -0.984 60.315 61.300 -0.001 0.000 1.031 3 I CB 2.235 40.235 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.283 125.853 120.570 -0.000 0.000 2.382 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 4 I C -0.625 175.492 176.117 0.000 0.000 1.007 4 I CA -0.683 60.617 61.300 -0.000 0.000 1.142 4 I CB 1.102 39.102 38.000 -0.000 0.000 1.289 4 I HN 0.377 nan 8.210 nan 0.000 0.453 5 K N 5.551 125.951 120.400 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 -0.523 55.765 56.287 0.001 0.000 0.819 5 K CB 2.893 35.393 32.500 0.000 0.000 1.109 5 K HN 0.636 nan 8.250 nan 0.000 0.429 6 A N 2.735 125.556 122.820 0.001 0.000 2.269 6 A HA 0.383 4.703 4.320 -0.000 0.000 0.327 6 A C -0.444 177.141 177.584 0.001 0.000 1.112 6 A CA -0.716 51.322 52.037 0.001 0.000 0.865 6 A CB 0.744 19.745 19.000 0.002 0.000 1.227 6 A HN 0.864 nan 8.150 nan 0.000 0.498 7 N N -0.706 117.994 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 -0.000 0.000 0.297 7 N C 0.675 176.186 175.510 0.002 0.000 1.163 7 N CA -0.051 53.000 53.050 0.001 0.000 0.864 7 N CB 1.981 40.468 38.487 0.001 0.000 1.247 7 N HN 0.488 nan 8.380 nan 0.000 0.510 8 V N -0.589 119.326 119.914 0.001 0.000 3.235 8 V HA 0.345 4.465 4.120 -0.000 0.000 0.259 8 V C 0.930 177.025 176.094 0.001 0.000 1.133 8 V CA 0.264 62.565 62.300 0.001 0.000 1.128 8 V CB -0.791 31.032 31.823 -0.000 0.000 0.757 8 V HN 0.592 nan 8.190 nan 0.000 0.469 9 A N 0.698 123.519 122.820 0.001 0.000 2.450 9 A HA 0.771 5.091 4.320 -0.000 0.000 0.255 9 A C 0.406 177.992 177.584 0.003 0.000 1.096 9 A CA 0.484 52.522 52.037 0.002 0.000 0.778 9 A CB -0.004 18.996 19.000 0.001 0.000 1.031 9 A HN 1.739 nan 8.150 nan 0.000 0.494 10 A N 4.672 127.494 122.820 0.004 0.000 2.913 10 A HA 0.579 4.899 4.320 -0.000 0.000 0.284 10 A C -2.130 175.458 177.584 0.007 0.000 1.273 10 A CA -0.490 51.550 52.037 0.005 0.000 0.899 10 A CB 0.620 19.624 19.000 0.006 0.000 1.444 10 A HN 0.513 nan 8.150 nan 0.000 0.586 11 P HA -0.032 nan 4.420 nan 0.000 0.218 11 P C 0.260 177.565 177.300 0.008 0.000 1.152 11 P CA 1.058 64.162 63.100 0.007 0.000 0.826 11 P CB 0.250 31.953 31.700 0.005 0.000 0.790 12 D N 0.146 120.550 120.400 0.007 0.000 2.332 12 D HA 0.163 4.803 4.640 -0.000 0.000 0.244 12 D C 0.838 177.143 176.300 0.009 0.000 1.136 12 D CA 0.279 54.283 54.000 0.006 0.000 0.884 12 D CB -0.190 40.612 40.800 0.003 0.000 0.906 12 D HN 0.176 nan 8.370 nan 0.000 0.520 13 A N 0.241 123.070 122.820 0.015 0.000 2.279 13 A HA 0.746 5.066 4.320 -0.000 0.000 0.303 13 A C 0.566 178.172 177.584 0.037 0.000 1.108 13 A CA -0.513 51.538 52.037 0.024 0.000 0.830 13 A CB 0.673 19.688 19.000 0.024 0.000 1.106 13 A HN 0.198 nan 8.150 nan 0.000 0.493 14 R N 0.751 121.287 120.500 0.059 0.000 2.409 14 R HA 0.637 4.977 4.340 -0.000 0.000 0.313 14 R C -1.319 175.099 176.300 0.197 0.000 0.953 14 R CA -0.423 55.742 56.100 0.109 0.000 0.849 14 R CB 0.787 31.128 30.300 0.069 0.000 1.171 14 R HN 0.960 nan 8.270 nan 0.000 0.458 15 V N 1.177 121.186 119.914 0.158 0.000 2.628 15 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 15 V C 0.129 176.188 176.094 -0.058 0.000 1.045 15 V CA -0.926 61.416 62.300 0.071 0.000 0.905 15 V CB 1.943 33.770 31.823 0.008 0.000 0.997 15 V HN 1.125 nan 8.190 nan 0.000 0.436 16 A N 5.279 127.938 122.820 -0.270 0.000 2.330 16 A HA 0.893 5.213 4.320 -0.000 0.000 0.327 16 A C -0.823 176.581 177.584 -0.300 0.000 1.155 16 A CA -0.517 51.223 52.037 -0.495 0.000 0.803 16 A CB 0.723 19.080 19.000 -1.072 0.000 1.208 16 A HN 0.754 nan 8.150 nan 0.000 0.477 17 I N 2.199 122.609 120.570 -0.266 0.000 2.378 17 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 17 I C 0.129 176.081 176.117 -0.276 0.000 0.992 17 I CA -0.352 60.803 61.300 -0.240 0.000 1.154 17 I CB 2.329 40.191 38.000 -0.229 0.000 1.315 17 I HN 0.716 nan 8.210 nan 0.000 0.448 18 T N 4.927 119.331 114.554 -0.248 0.000 2.770 18 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 18 T C -0.387 174.148 174.700 -0.275 0.000 0.988 18 T CA -0.584 61.371 62.100 -0.241 0.000 0.957 18 T CB 1.272 70.041 68.868 -0.165 0.000 0.930 18 T HN 0.289 nan 8.240 nan 0.000 0.443 19 I N 2.288 122.631 120.570 -0.377 0.000 2.530 19 I HA 0.577 4.747 4.170 -0.000 0.000 0.297 19 I C 0.310 176.339 176.117 -0.146 0.000 1.011 19 I CA -1.386 59.681 61.300 -0.388 0.000 1.107 19 I CB 1.985 39.479 38.000 -0.844 0.000 1.285 19 I HN 0.873 nan 8.210 nan 0.000 0.436 20 A N 6.032 128.841 122.820 -0.019 0.000 2.320 20 A HA 0.322 4.642 4.320 -0.000 0.000 0.287 20 A C 1.198 178.966 177.584 0.307 0.000 1.181 20 A CA -0.561 51.563 52.037 0.145 0.000 0.831 20 A CB 0.315 19.385 19.000 0.118 0.000 1.102 20 A HN 0.920 nan 8.150 nan 0.000 0.513 21 R N 2.559 123.315 120.500 0.427 0.000 2.148 21 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 21 R C 0.128 176.650 176.300 0.370 0.000 1.088 21 R CA 0.302 56.673 56.100 0.452 0.000 0.985 21 R CB -0.188 30.280 30.300 0.281 0.000 0.880 21 R HN 0.465 nan 8.270 nan 0.000 0.451 22 F N 3.742 123.785 119.950 0.155 0.000 2.578 22 F HA 0.067 4.594 4.527 -0.000 0.000 0.381 22 F C 0.116 175.993 175.800 0.129 0.000 1.069 22 F CA -0.077 57.995 58.000 0.121 0.000 1.231 22 F CB -0.072 38.994 39.000 0.110 0.000 1.086 22 F HN 0.276 nan 8.300 nan 0.000 0.564 23 N N 2.667 121.722 118.700 0.592 0.000 2.882 23 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 23 N C 1.387 177.055 175.510 0.265 0.000 1.079 23 N CA 1.199 54.406 53.050 0.261 0.000 0.800 23 N CB -1.313 37.181 38.487 0.012 0.000 1.124 23 N HN 0.856 nan 8.380 nan 0.000 0.557 24 Q N -0.750 119.230 119.800 0.300 0.000 2.234 24 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 24 Q C 1.797 177.936 176.000 0.232 0.000 0.980 24 Q CA 1.512 57.481 55.803 0.276 0.000 0.869 24 Q CB -0.532 28.358 28.738 0.254 0.000 0.912 24 Q HN 0.464 nan 8.270 nan 0.000 0.436 25 F N 0.918 120.933 119.950 0.109 0.000 2.147 25 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 25 F C 1.592 177.432 175.800 0.066 0.000 1.084 25 F CA 1.691 59.737 58.000 0.077 0.000 1.268 25 F CB 0.039 39.079 39.000 0.066 0.000 1.009 25 F HN 0.117 nan 8.300 nan 0.000 0.486 26 I N -0.682 120.052 120.570 0.274 0.000 2.729 26 I HA -0.175 3.995 4.170 -0.000 0.000 0.256 26 I C 1.855 178.011 176.117 0.066 0.000 1.115 26 I CA 0.393 61.788 61.300 0.157 0.000 1.446 26 I CB -0.439 37.666 38.000 0.175 0.000 1.176 26 I HN -0.030 nan 8.210 nan 0.000 0.446 27 N N 1.145 119.902 118.700 0.095 0.000 2.272 27 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 27 N C 1.259 176.805 175.510 0.060 0.000 1.014 27 N CA 1.268 54.357 53.050 0.064 0.000 0.870 27 N CB -0.422 38.129 38.487 0.107 0.000 0.975 27 N HN 0.330 nan 8.380 nan 0.000 0.433 28 D N 0.032 120.486 120.400 0.090 0.000 2.084 28 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 28 D C 1.874 178.178 176.300 0.007 0.000 0.990 28 D CA 0.895 54.944 54.000 0.082 0.000 0.826 28 D CB -0.396 40.425 40.800 0.035 0.000 0.971 28 D HN 0.099 nan 8.370 nan 0.000 0.453 29 S N -0.317 115.360 115.700 -0.038 0.000 2.382 29 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 29 S C 1.905 176.485 174.600 -0.032 0.000 1.027 29 S CA 0.312 58.486 58.200 -0.044 0.000 0.991 29 S CB -0.211 62.953 63.200 -0.060 0.000 0.823 29 S HN 0.035 nan 8.310 nan 0.000 0.469 30 L N 1.295 122.500 121.223 -0.030 0.000 2.012 30 L HA -0.036 4.303 4.340 -0.000 0.000 0.210 30 L C 2.194 179.026 176.870 -0.063 0.000 1.073 30 L CA 1.450 56.261 54.840 -0.047 0.000 0.748 30 L CB -1.064 40.962 42.059 -0.056 0.000 0.891 30 L HN 0.360 nan 8.230 nan 0.000 0.431 31 L N -0.363 120.820 121.223 -0.067 0.000 1.948 31 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 31 L C 2.195 179.035 176.870 -0.050 0.000 1.074 31 L CA 1.941 56.730 54.840 -0.084 0.000 0.753 31 L CB -1.278 40.733 42.059 -0.080 0.000 0.888 31 L HN 0.310 nan 8.230 nan 0.000 0.432 32 D N -0.213 120.173 120.400 -0.024 0.000 2.242 32 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 32 D C 2.024 178.310 176.300 -0.024 0.000 1.012 32 D CA 1.697 55.687 54.000 -0.017 0.000 0.875 32 D CB -0.853 39.938 40.800 -0.015 0.000 0.922 32 D HN 0.581 nan 8.370 nan 0.000 0.448 33 G N 0.526 109.309 108.800 -0.029 0.000 2.433 33 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 33 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 33 G C 1.751 176.632 174.900 -0.032 0.000 1.186 33 G CA 1.792 46.875 45.100 -0.028 0.000 0.779 33 G HN 0.471 nan 8.290 nan 0.000 0.543 34 A N 0.219 123.012 122.820 -0.045 0.000 1.865 34 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 34 A C 2.653 180.211 177.584 -0.043 0.000 1.191 34 A CA 2.364 54.370 52.037 -0.051 0.000 0.623 34 A CB -0.881 18.074 19.000 -0.076 0.000 0.826 34 A HN 0.376 nan 8.150 nan 0.000 0.444 35 V N 0.749 120.636 119.914 -0.044 0.000 2.231 35 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 35 V C 2.323 178.405 176.094 -0.020 0.000 1.054 35 V CA 2.703 64.984 62.300 -0.031 0.000 1.015 35 V CB -1.262 30.547 31.823 -0.024 0.000 0.638 35 V HN 0.777 nan 8.190 nan 0.000 0.444 36 D N 0.454 120.844 120.400 -0.017 0.000 2.127 36 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 36 D C 2.085 178.378 176.300 -0.012 0.000 1.000 36 D CA 1.982 55.975 54.000 -0.012 0.000 0.839 36 D CB -0.294 40.499 40.800 -0.011 0.000 0.955 36 D HN 0.397 nan 8.370 nan 0.000 0.446 37 A N 0.365 123.176 122.820 -0.015 0.000 1.870 37 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 37 A C 2.464 180.041 177.584 -0.012 0.000 1.224 37 A CA 2.074 54.103 52.037 -0.014 0.000 0.650 37 A CB -1.344 17.645 19.000 -0.018 0.000 0.836 37 A HN 0.435 nan 8.150 nan 0.000 0.454 38 L N -0.697 120.517 121.223 -0.015 0.000 1.976 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 38 L C 3.142 180.009 176.870 -0.006 0.000 1.081 38 L CA 2.590 57.423 54.840 -0.012 0.000 0.784 38 L CB -1.242 40.807 42.059 -0.017 0.000 0.896 38 L HN 0.778 nan 8.230 nan 0.000 0.438 39 T N -1.917 112.634 114.554 -0.005 0.000 2.612 39 T HA -0.290 4.060 4.350 -0.000 0.000 0.259 39 T C 1.945 176.645 174.700 -0.001 0.000 1.065 39 T CA 1.338 63.438 62.100 -0.001 0.000 1.167 39 T CB -0.540 68.328 68.868 -0.000 0.000 0.863 39 T HN 0.268 nan 8.240 nan 0.000 0.407 40 R N 0.383 120.882 120.500 -0.002 0.000 2.091 40 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 40 R C 2.279 178.578 176.300 -0.002 0.000 1.136 40 R CA 1.702 57.801 56.100 -0.002 0.000 0.959 40 R CB -0.266 30.032 30.300 -0.003 0.000 0.856 40 R HN 0.467 nan 8.270 nan 0.000 0.437 41 I N -0.713 119.855 120.570 -0.003 0.000 2.685 41 I HA 0.062 4.232 4.170 -0.000 0.000 0.251 41 I C 2.222 178.339 176.117 -0.001 0.000 1.102 41 I CA 1.293 62.592 61.300 -0.002 0.000 1.442 41 I CB -1.166 36.832 38.000 -0.004 0.000 1.194 41 I HN 0.350 nan 8.210 nan 0.000 0.448 42 G N -0.371 108.428 108.800 -0.002 0.000 2.985 42 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.209 42 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.209 42 G C 0.803 175.704 174.900 0.001 0.000 1.165 42 G CA 0.096 45.196 45.100 -0.000 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.486 118.315 119.800 0.001 0.000 2.452 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.248 43 Q C 0.420 176.422 176.000 0.005 0.000 0.874 43 Q CA 0.400 56.205 55.803 0.003 0.000 1.208 43 Q CB -2.183 26.557 28.738 0.003 0.000 1.569 43 Q HN 0.279 nan 8.270 nan 0.000 0.579 44 V N 1.300 121.217 119.914 0.005 0.000 2.572 44 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 44 V C 0.897 176.997 176.094 0.009 0.000 1.039 44 V CA -0.111 62.194 62.300 0.008 0.000 1.055 44 V CB 1.168 32.997 31.823 0.009 0.000 0.969 44 V HN 0.035 nan 8.190 nan 0.000 0.482 45 K N 4.614 125.021 120.400 0.012 0.000 2.379 45 K HA 0.063 4.383 4.320 -0.000 0.000 0.284 45 K C 1.017 177.627 176.600 0.016 0.000 1.044 45 K CA -0.119 56.175 56.287 0.012 0.000 0.974 45 K CB 0.722 33.229 32.500 0.012 0.000 0.962 45 K HN 0.851 nan 8.250 nan 0.000 0.474 46 D N 1.883 122.291 120.400 0.015 0.000 2.358 46 D HA -0.119 4.521 4.640 -0.000 0.000 0.241 46 D C 0.031 176.345 176.300 0.023 0.000 1.094 46 D CA 0.265 54.275 54.000 0.017 0.000 0.907 46 D CB -0.003 40.804 40.800 0.013 0.000 0.893 46 D HN 0.575 nan 8.370 nan 0.000 0.528 47 D N -1.154 119.261 120.400 0.026 0.000 2.398 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.210 47 D C 1.041 177.366 176.300 0.043 0.000 1.094 47 D CA -0.347 53.672 54.000 0.032 0.000 0.839 47 D CB -0.030 40.785 40.800 0.025 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.371 119.098 118.700 0.044 0.000 2.299 48 N HA 0.157 4.897 4.740 -0.000 0.000 0.187 48 N C -0.054 175.511 175.510 0.091 0.000 1.099 48 N CA 0.084 53.174 53.050 0.065 0.000 0.867 48 N CB 1.095 39.611 38.487 0.048 0.000 0.974 48 N HN 0.338 nan 8.380 nan 0.000 0.477 49 I N 1.488 122.093 120.570 0.058 0.000 2.325 49 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 49 I C 0.409 176.547 176.117 0.035 0.000 1.019 49 I CA -0.227 61.093 61.300 0.033 0.000 1.302 49 I CB 1.205 39.208 38.000 0.006 0.000 1.401 49 I HN -0.108 nan 8.210 nan 0.000 0.485 50 T N 4.286 118.844 114.554 0.008 0.000 2.841 50 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 50 T C -0.809 173.827 174.700 -0.107 0.000 1.000 50 T CA -0.638 61.458 62.100 -0.007 0.000 0.977 50 T CB 1.812 70.730 68.868 0.082 0.000 0.979 50 T HN 0.190 nan 8.240 nan 0.000 0.446 51 V N 4.181 124.049 119.914 -0.076 0.000 2.409 51 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 51 V C -0.480 175.536 176.094 -0.131 0.000 1.020 51 V CA -0.691 61.517 62.300 -0.153 0.000 0.848 51 V CB 1.752 33.496 31.823 -0.131 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.429 124.217 119.914 -0.210 0.000 2.350 52 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 52 V C -0.850 175.158 176.094 -0.143 0.000 1.014 52 V CA -0.802 61.438 62.300 -0.100 0.000 0.831 52 V CB 1.341 33.115 31.823 -0.081 0.000 1.000 52 V HN 0.897 nan 8.190 nan 0.000 0.433 53 W N 5.209 126.502 121.300 -0.012 0.000 2.437 53 W HA 0.532 5.192 4.660 -0.000 0.000 0.312 53 W C 0.299 176.823 176.519 0.009 0.000 1.242 53 W CA -0.480 56.865 57.345 0.001 0.000 1.340 53 W CB 0.984 30.448 29.460 0.008 0.000 1.327 53 W HN 0.529 nan 8.180 nan 0.000 0.476 54 V N 3.110 123.139 119.914 0.192 0.000 2.834 54 V HA 0.514 4.634 4.120 -0.000 0.000 0.313 54 V C -1.476 174.735 176.094 0.194 0.000 1.060 54 V CA -2.259 60.132 62.300 0.152 0.000 0.989 54 V CB 1.562 33.435 31.823 0.082 0.000 1.041 54 V HN 0.294 nan 8.190 nan 0.000 0.459 55 P HA 0.077 nan 4.420 nan 0.000 0.210 55 P C 0.743 178.178 177.300 0.225 0.000 1.191 55 P CA 1.524 64.724 63.100 0.166 0.000 0.917 55 P CB -0.010 31.761 31.700 0.118 0.000 0.778 56 G N -1.703 107.234 108.800 0.228 0.000 2.491 56 G HA2 0.433 4.393 3.960 -0.000 0.000 0.327 56 G HA3 0.433 4.393 3.960 -0.000 0.000 0.327 56 G C 1.005 176.032 174.900 0.213 0.000 1.189 56 G CA 0.133 45.409 45.100 0.293 0.000 0.956 56 G HN 0.205 nan 8.290 nan 0.000 0.491 57 A N -0.335 122.594 122.820 0.182 0.000 2.067 57 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 57 A C 1.879 179.534 177.584 0.118 0.000 1.158 57 A CA 1.359 53.452 52.037 0.093 0.000 0.661 57 A CB -0.587 18.430 19.000 0.028 0.000 0.801 57 A HN 0.757 nan 8.150 nan 0.000 0.452 58 Y N 1.423 121.748 120.300 0.042 0.000 2.403 58 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 58 Y C 1.890 177.810 175.900 0.033 0.000 1.143 58 Y CA 1.756 59.874 58.100 0.030 0.000 1.257 58 Y CB 0.137 38.627 38.460 0.049 0.000 0.984 58 Y HN 0.437 nan 8.280 nan 0.000 0.550 59 E N -0.160 120.063 120.200 0.038 0.000 2.318 59 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 59 E C 2.318 178.879 176.600 -0.065 0.000 0.998 59 E CA 0.424 56.802 56.400 -0.036 0.000 0.859 59 E CB -0.539 29.195 29.700 0.056 0.000 0.812 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.091 122.286 121.223 -0.047 0.000 2.034 60 L HA -0.216 4.124 4.340 -0.000 0.000 0.217 60 L C -0.449 176.379 176.870 -0.070 0.000 1.077 60 L CA 1.938 56.743 54.840 -0.058 0.000 0.769 60 L CB -1.939 40.084 42.059 -0.060 0.000 0.890 60 L HN 0.141 nan 8.230 nan 0.000 0.435 61 P HA -0.220 nan 4.420 nan 0.000 0.208 61 P C 2.007 179.263 177.300 -0.074 0.000 1.195 61 P CA 1.249 64.300 63.100 -0.083 0.000 0.927 61 P CB -0.033 31.594 31.700 -0.121 0.000 0.778 62 L N -0.972 120.196 121.223 -0.092 0.000 2.030 62 L HA -0.338 4.002 4.340 -0.000 0.000 0.222 62 L C 2.227 179.075 176.870 -0.036 0.000 1.082 62 L CA 2.486 57.290 54.840 -0.060 0.000 0.785 62 L CB -1.150 40.873 42.059 -0.060 0.000 0.895 62 L HN -0.019 nan 8.230 nan 0.000 0.439 63 A N -0.584 122.213 122.820 -0.037 0.000 1.865 63 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 63 A C 2.318 179.879 177.584 -0.039 0.000 1.191 63 A CA 2.810 54.829 52.037 -0.030 0.000 0.623 63 A CB -1.134 17.846 19.000 -0.033 0.000 0.826 63 A HN 0.634 nan 8.150 nan 0.000 0.444 64 T N -1.995 112.528 114.554 -0.052 0.000 2.867 64 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 64 T C 1.736 176.421 174.700 -0.025 0.000 1.057 64 T CA 1.619 63.686 62.100 -0.055 0.000 1.136 64 T CB -0.352 68.481 68.868 -0.059 0.000 0.874 64 T HN 0.628 nan 8.240 nan 0.000 0.466 65 E N 1.425 121.612 120.200 -0.020 0.000 2.033 65 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 65 E C 2.526 179.132 176.600 0.010 0.000 1.011 65 E CA 1.389 57.785 56.400 -0.007 0.000 0.815 65 E CB -0.682 29.009 29.700 -0.015 0.000 0.755 65 E HN 0.632 nan 8.360 nan 0.000 0.451 66 A N 1.330 124.157 122.820 0.011 0.000 1.896 66 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 66 A C 2.317 179.938 177.584 0.062 0.000 1.206 66 A CA 2.026 54.081 52.037 0.030 0.000 0.647 66 A CB -1.062 17.955 19.000 0.027 0.000 0.828 66 A HN 0.398 nan 8.150 nan 0.000 0.455 67 L N -1.298 119.962 121.223 0.062 0.000 2.079 67 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 67 L C 3.075 180.063 176.870 0.197 0.000 1.081 67 L CA 1.204 56.129 54.840 0.141 0.000 0.752 67 L CB -0.640 41.395 42.059 -0.039 0.000 0.896 67 L HN 0.503 nan 8.230 nan 0.000 0.433 68 A N -0.323 122.555 122.820 0.097 0.000 1.898 68 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 68 A C 2.299 179.923 177.584 0.066 0.000 1.183 68 A CA 0.957 53.046 52.037 0.086 0.000 0.622 68 A CB -0.192 18.833 19.000 0.043 0.000 0.824 68 A HN 0.177 nan 8.150 nan 0.000 0.444 69 K N 0.402 120.831 120.400 0.048 0.000 2.147 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 69 K C 2.240 178.858 176.600 0.030 0.000 1.049 69 K CA 1.342 57.647 56.287 0.031 0.000 0.936 69 K CB -0.620 31.893 32.500 0.023 0.000 0.722 69 K HN 0.516 nan 8.250 nan 0.000 0.446 70 S N 0.110 115.839 115.700 0.049 0.000 2.419 70 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 70 S C 1.652 176.244 174.600 -0.014 0.000 1.019 70 S CA 1.943 60.160 58.200 0.028 0.000 0.982 70 S CB -0.408 62.832 63.200 0.067 0.000 0.789 70 S HN 0.545 nan 8.310 nan 0.000 0.490 71 G N 0.754 109.557 108.800 0.004 0.000 2.220 71 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 71 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 71 G C 0.887 175.729 174.900 -0.097 0.000 0.977 71 G CA 0.920 46.006 45.100 -0.025 0.000 0.634 71 G HN 0.609 nan 8.290 nan 0.000 0.539 72 K N -0.950 119.319 120.400 -0.219 0.000 2.283 72 K HA 0.092 4.412 4.320 -0.000 0.000 0.202 72 K C 0.310 176.548 176.600 -0.604 0.000 1.048 72 K CA 0.908 56.905 56.287 -0.484 0.000 0.948 72 K CB -0.009 32.035 32.500 -0.760 0.000 0.742 72 K HN 0.570 nan 8.250 nan 0.000 0.458 73 Y N -0.162 120.134 120.300 -0.008 0.000 2.468 73 Y HA 0.167 4.717 4.550 -0.000 0.000 0.342 73 Y C 0.694 176.588 175.900 -0.009 0.000 1.021 73 Y CA -1.189 56.905 58.100 -0.010 0.000 1.079 73 Y CB 1.272 39.724 38.460 -0.013 0.000 1.226 73 Y HN -0.134 nan 8.280 nan 0.000 0.460 74 D N 1.273 121.763 120.400 0.149 0.000 2.348 74 D HA 0.306 4.946 4.640 -0.000 0.000 0.211 74 D C 0.034 176.374 176.300 0.066 0.000 0.998 74 D CA 0.743 54.789 54.000 0.077 0.000 0.873 74 D CB 0.543 41.374 40.800 0.051 0.000 0.925 74 D HN 0.542 nan 8.370 nan 0.000 0.524 75 A N -0.077 122.790 122.820 0.078 0.000 2.581 75 A HA 0.438 4.758 4.320 -0.000 0.000 0.294 75 A C -1.541 176.041 177.584 -0.003 0.000 1.035 75 A CA -0.625 51.432 52.037 0.033 0.000 0.684 75 A CB 1.105 20.115 19.000 0.016 0.000 1.282 75 A HN -0.107 nan 8.150 nan 0.000 0.417 76 V N 1.287 121.181 119.914 -0.033 0.000 2.495 76 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 76 V C -0.255 175.793 176.094 -0.077 0.000 1.031 76 V CA -0.670 61.576 62.300 -0.090 0.000 0.871 76 V CB 1.688 33.451 31.823 -0.100 0.000 0.988 76 V HN 0.792 nan 8.190 nan 0.000 0.432 77 V N 3.941 123.792 119.914 -0.104 0.000 2.383 77 V HA 0.676 4.796 4.120 -0.000 0.000 0.275 77 V C 0.528 176.544 176.094 -0.130 0.000 1.036 77 V CA -0.391 61.850 62.300 -0.098 0.000 0.889 77 V CB 1.497 33.260 31.823 -0.100 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.523 129.270 122.820 -0.121 0.000 2.253 78 A HA 0.778 5.098 4.320 -0.000 0.000 0.316 78 A C -0.933 176.529 177.584 -0.204 0.000 1.327 78 A CA -0.380 51.565 52.037 -0.153 0.000 0.917 78 A CB 0.240 19.168 19.000 -0.119 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.387 123.486 121.223 -0.207 0.000 2.322 79 L HA 0.857 5.197 4.340 -0.000 0.000 0.281 79 L C 0.599 177.359 176.870 -0.183 0.000 1.014 79 L CA 0.174 54.890 54.840 -0.206 0.000 0.815 79 L CB 1.462 43.398 42.059 -0.205 0.000 1.247 79 L HN 0.929 nan 8.230 nan 0.000 0.421 80 G N 1.065 109.759 108.800 -0.176 0.000 2.523 80 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 80 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 80 G C -1.579 173.253 174.900 -0.113 0.000 1.450 80 G CA -0.429 44.599 45.100 -0.119 0.000 0.790 80 G HN 0.357 nan 8.290 nan 0.000 0.496 81 T N -0.136 114.376 114.554 -0.071 0.000 2.861 81 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 81 T C -0.870 173.782 174.700 -0.079 0.000 1.003 81 T CA -0.338 61.726 62.100 -0.060 0.000 0.977 81 T CB 1.798 70.652 68.868 -0.023 0.000 0.996 81 T HN 0.658 nan 8.240 nan 0.000 0.448 82 V N 5.068 124.963 119.914 -0.033 0.000 2.398 82 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 82 V C -0.351 175.849 176.094 0.176 0.000 1.014 82 V CA -0.722 61.579 62.300 0.002 0.000 0.838 82 V CB 0.983 32.768 31.823 -0.065 0.000 1.018 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 I N 3.884 124.521 120.570 0.113 0.000 2.385 83 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 83 I C 0.718 176.919 176.117 0.140 0.000 0.988 83 I CA -0.571 60.795 61.300 0.109 0.000 1.265 83 I CB 1.331 39.336 38.000 0.007 0.000 1.388 83 I HN 0.555 nan 8.210 nan 0.000 0.480 84 R N 4.084 124.509 120.500 -0.125 0.000 2.489 84 R HA 0.339 4.679 4.340 -0.000 0.000 0.287 84 R C 0.154 176.377 176.300 -0.128 0.000 1.053 84 R CA 0.142 56.009 56.100 -0.388 0.000 1.036 84 R CB 0.639 30.377 30.300 -0.937 0.000 0.966 84 R HN 0.881 nan 8.270 nan 0.000 0.432 85 G N 1.345 110.135 108.800 -0.018 0.000 2.971 85 G HA2 0.324 4.284 3.960 -0.000 0.000 0.235 85 G HA3 0.324 4.284 3.960 -0.000 0.000 0.235 85 G C 0.554 175.453 174.900 -0.001 0.000 1.351 85 G CA -0.301 44.807 45.100 0.014 0.000 1.039 85 G HN 0.675 nan 8.290 nan 0.000 0.563 86 G N -1.149 107.662 108.800 0.018 0.000 2.484 86 G HA2 0.262 4.222 3.960 -0.000 0.000 0.218 86 G HA3 0.262 4.222 3.960 -0.000 0.000 0.218 86 G C 0.959 175.878 174.900 0.031 0.000 1.130 86 G CA 1.698 46.805 45.100 0.012 0.000 0.784 86 G HN 0.965 nan 8.290 nan 0.000 0.543 87 T N -3.792 110.802 114.554 0.066 0.000 2.938 87 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 87 T C 1.019 175.799 174.700 0.134 0.000 1.028 87 T CA 0.057 62.215 62.100 0.097 0.000 1.005 87 T CB 1.965 70.903 68.868 0.117 0.000 1.157 87 T HN 0.195 nan 8.240 nan 0.000 0.550 88 A N -0.381 122.524 122.820 0.141 0.000 2.291 88 A HA 0.082 4.402 4.320 -0.000 0.000 0.220 88 A C 1.792 179.461 177.584 0.142 0.000 1.262 88 A CA 0.280 52.381 52.037 0.107 0.000 0.867 88 A CB -1.468 17.562 19.000 0.049 0.000 0.888 88 A HN 1.046 nan 8.150 nan 0.000 0.487 89 H N -0.731 118.432 119.070 0.156 0.000 2.352 89 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 89 H C 1.746 177.146 175.328 0.120 0.000 1.097 89 H CA 2.158 58.313 56.048 0.178 0.000 1.311 89 H CB -0.251 29.591 29.762 0.134 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.965 121.923 119.950 0.013 0.000 2.115 90 F HA -0.277 4.250 4.527 0.000 0.000 0.300 90 F C 2.428 178.138 175.800 -0.150 0.000 1.092 90 F CA 2.225 60.187 58.000 -0.063 0.000 1.245 90 F CB -0.343 38.639 39.000 -0.030 0.000 0.995 90 F HN 0.164 nan 8.300 nan 0.000 0.481 91 E N -0.516 119.557 120.200 -0.211 0.000 2.058 91 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 91 E C 1.965 178.263 176.600 -0.503 0.000 0.997 91 E CA 2.136 58.268 56.400 -0.447 0.000 0.801 91 E CB -0.514 28.840 29.700 -0.577 0.000 0.746 91 E HN 0.637 nan 8.360 nan 0.000 0.450 92 Y N -1.132 119.056 120.300 -0.187 0.000 2.420 92 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 92 Y C 2.097 177.889 175.900 -0.181 0.000 1.119 92 Y CA 0.390 58.392 58.100 -0.163 0.000 1.229 92 Y CB -0.452 37.915 38.460 -0.155 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.554 93 V N 0.035 119.828 119.914 -0.201 0.000 2.229 93 V HA -0.297 3.823 4.120 -0.000 0.000 0.243 93 V C 2.563 178.615 176.094 -0.071 0.000 1.042 93 V CA 1.959 64.181 62.300 -0.131 0.000 1.000 93 V CB -1.401 30.273 31.823 -0.248 0.000 0.637 93 V HN 0.392 nan 8.190 nan 0.000 0.446 94 A N 0.329 122.983 122.820 -0.276 0.000 1.978 94 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 94 A C 2.302 179.827 177.584 -0.099 0.000 1.170 94 A CA 2.053 53.951 52.037 -0.231 0.000 0.636 94 A CB -1.164 17.524 19.000 -0.520 0.000 0.810 94 A HN 0.572 nan 8.150 nan 0.000 0.448 95 G N -0.531 108.198 108.800 -0.118 0.000 2.454 95 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 95 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 95 G C 1.528 176.447 174.900 0.031 0.000 1.217 95 G CA 0.965 46.041 45.100 -0.041 0.000 0.799 95 G HN 0.743 nan 8.290 nan 0.000 0.538 96 G N 0.533 109.396 108.800 0.105 0.000 2.564 96 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 96 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 96 G C 1.624 176.554 174.900 0.049 0.000 1.124 96 G CA 1.503 46.683 45.100 0.132 0.000 0.764 96 G HN 0.691 nan 8.290 nan 0.000 0.550 97 A N 0.196 123.059 122.820 0.071 0.000 1.920 97 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 97 A C 2.519 180.189 177.584 0.143 0.000 1.229 97 A CA 1.543 53.621 52.037 0.068 0.000 0.671 97 A CB -0.646 18.405 19.000 0.084 0.000 0.886 97 A HN 0.366 nan 8.150 nan 0.000 0.461 98 S N 0.659 116.455 115.700 0.159 0.000 2.353 98 S HA -0.235 4.235 4.470 -0.000 0.000 0.222 98 S C 1.762 176.332 174.600 -0.050 0.000 1.035 98 S CA 2.102 60.325 58.200 0.037 0.000 1.025 98 S CB -0.651 62.427 63.200 -0.203 0.000 0.902 98 S HN 0.700 nan 8.310 nan 0.000 0.440 99 N N 0.412 119.090 118.700 -0.037 0.000 2.171 99 N HA 0.069 4.809 4.740 -0.000 0.000 0.184 99 N C 2.062 177.558 175.510 -0.023 0.000 1.021 99 N CA 0.791 53.818 53.050 -0.039 0.000 0.854 99 N CB -0.626 37.846 38.487 -0.025 0.000 0.994 99 N HN 0.498 nan 8.380 nan 0.000 0.426 100 G N 1.719 110.508 108.800 -0.018 0.000 2.491 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 100 G C 1.438 176.327 174.900 -0.019 0.000 1.180 100 G CA 0.720 45.799 45.100 -0.036 0.000 0.774 100 G HN 0.133 nan 8.290 nan 0.000 0.562 101 L N 0.685 121.915 121.223 0.012 0.000 2.017 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 101 L C 3.466 180.348 176.870 0.020 0.000 1.073 101 L CA 1.105 55.966 54.840 0.034 0.000 0.745 101 L CB -0.488 41.641 42.059 0.117 0.000 0.894 101 L HN 0.325 nan 8.230 nan 0.000 0.432 102 A N -0.899 121.921 122.820 0.000 0.000 1.908 102 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 102 A C 2.545 180.117 177.584 -0.020 0.000 1.181 102 A CA 2.194 54.216 52.037 -0.026 0.000 0.627 102 A CB -0.789 18.170 19.000 -0.068 0.000 0.818 102 A HN 0.381 nan 8.150 nan 0.000 0.445 103 S N -0.681 115.006 115.700 -0.020 0.000 2.348 103 S HA -0.148 4.322 4.470 -0.000 0.000 0.221 103 S C 1.939 176.532 174.600 -0.012 0.000 1.033 103 S CA 1.685 59.875 58.200 -0.017 0.000 1.010 103 S CB -0.613 62.576 63.200 -0.018 0.000 0.891 103 S HN 0.322 nan 8.310 nan 0.000 0.442 104 V N 2.348 122.255 119.914 -0.011 0.000 2.278 104 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 104 V C 2.829 178.922 176.094 -0.002 0.000 1.062 104 V CA 2.102 64.397 62.300 -0.007 0.000 1.038 104 V CB -1.427 30.390 31.823 -0.009 0.000 0.646 104 V HN 0.643 nan 8.190 nan 0.000 0.447 105 A N -0.813 122.007 122.820 -0.000 0.000 1.902 105 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 105 A C 2.267 179.851 177.584 -0.000 0.000 1.181 105 A CA 2.181 54.219 52.037 0.002 0.000 0.623 105 A CB -0.576 18.427 19.000 0.004 0.000 0.818 105 A HN 0.652 nan 8.150 nan 0.000 0.443 106 Q N -0.634 119.163 119.800 -0.005 0.000 2.119 106 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 106 Q C 1.018 177.016 176.000 -0.004 0.000 0.972 106 Q CA 1.853 57.652 55.803 -0.006 0.000 0.847 106 Q CB -0.113 28.618 28.738 -0.011 0.000 0.903 106 Q HN 0.611 nan 8.270 nan 0.000 0.433 107 D N -0.142 120.256 120.400 -0.003 0.000 2.162 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 107 D C 2.025 178.326 176.300 0.001 0.000 0.964 107 D CA 1.522 55.521 54.000 -0.002 0.000 0.847 107 D CB -0.239 40.559 40.800 -0.003 0.000 0.988 107 D HN 0.346 nan 8.370 nan 0.000 0.480 108 S N -0.537 115.165 115.700 0.004 0.000 2.489 108 S HA 0.159 4.629 4.470 -0.000 0.000 0.228 108 S C 1.919 176.524 174.600 0.009 0.000 0.995 108 S CA 1.017 59.222 58.200 0.008 0.000 0.934 108 S CB -0.030 63.178 63.200 0.013 0.000 0.771 108 S HN 0.325 nan 8.310 nan 0.000 0.522 109 G N 0.469 109.273 108.800 0.006 0.000 2.189 109 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.267 109 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.267 109 G C 0.140 175.046 174.900 0.010 0.000 0.975 109 G CA 0.373 45.477 45.100 0.006 0.000 0.644 109 G HN 0.790 nan 8.290 nan 0.000 0.537 110 V N 2.018 121.941 119.914 0.015 0.000 2.583 110 V HA 0.406 4.526 4.120 -0.000 0.000 0.287 110 V C -1.491 174.612 176.094 0.016 0.000 1.051 110 V CA -1.391 60.921 62.300 0.021 0.000 1.010 110 V CB 1.345 33.187 31.823 0.032 0.000 0.988 110 V HN 0.103 nan 8.190 nan 0.000 0.478 111 P HA 0.200 nan 4.420 nan 0.000 0.271 111 P C -0.843 176.463 177.300 0.010 0.000 1.220 111 P CA 0.067 63.174 63.100 0.012 0.000 0.768 111 P CB 0.591 32.298 31.700 0.011 0.000 0.848 112 V N 3.157 123.079 119.914 0.013 0.000 2.448 112 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 112 V C 0.220 176.336 176.094 0.036 0.000 1.025 112 V CA -0.925 61.385 62.300 0.015 0.000 0.859 112 V CB 1.587 33.422 31.823 0.019 0.000 0.988 112 V HN 0.591 nan 8.190 nan 0.000 0.431 113 A N 4.499 127.334 122.820 0.024 0.000 2.276 113 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 113 A C -0.677 176.949 177.584 0.070 0.000 1.235 113 A CA -0.257 51.804 52.037 0.041 0.000 0.867 113 A CB 0.051 19.052 19.000 0.001 0.000 1.137 113 A HN 0.783 nan 8.150 nan 0.000 0.527 114 F N 3.783 123.711 119.950 -0.037 0.000 2.515 114 F HA 0.482 5.009 4.527 -0.000 0.000 0.353 114 F C 1.033 176.813 175.800 -0.035 0.000 1.213 114 F CA -0.347 57.630 58.000 -0.038 0.000 1.194 114 F CB 0.383 39.364 39.000 -0.032 0.000 1.488 114 F HN 0.505 nan 8.300 nan 0.000 0.619 115 G N 5.224 113.836 108.800 -0.313 0.000 4.464 115 G HA2 0.443 4.403 3.960 -0.000 0.000 0.297 115 G HA3 0.443 4.403 3.960 -0.000 0.000 0.297 115 G C -1.148 173.498 174.900 -0.422 0.000 1.342 115 G CA -0.290 44.645 45.100 -0.274 0.000 1.335 115 G HN 0.352 nan 8.290 nan 0.000 0.609 116 V N 1.622 121.063 119.914 -0.788 0.000 2.357 116 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 116 V C 0.377 176.268 176.094 -0.338 0.000 1.018 116 V CA -0.966 60.950 62.300 -0.640 0.000 0.841 116 V CB 1.502 32.781 31.823 -0.908 0.000 0.991 116 V HN 0.278 nan 8.190 nan 0.000 0.437 117 L N 4.726 125.856 121.223 -0.155 0.000 2.416 117 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 117 L C 0.489 177.373 176.870 0.024 0.000 1.161 117 L CA 0.221 55.040 54.840 -0.034 0.000 0.845 117 L CB 1.094 43.144 42.059 -0.015 0.000 1.119 117 L HN 0.836 nan 8.230 nan 0.000 0.464 118 T N -1.461 113.155 114.554 0.104 0.000 3.226 118 T HA 0.343 4.693 4.350 -0.000 0.000 0.378 118 T C -0.047 174.797 174.700 0.240 0.000 1.380 118 T CA -0.837 61.391 62.100 0.213 0.000 1.396 118 T CB 0.627 69.624 68.868 0.215 0.000 1.044 118 T HN 0.668 nan 8.240 nan 0.000 0.586 119 T N -0.821 113.841 114.554 0.180 0.000 2.922 119 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 119 T C 0.577 175.251 174.700 -0.044 0.000 1.005 119 T CA -0.830 61.309 62.100 0.064 0.000 0.982 119 T CB 1.843 70.732 68.868 0.035 0.000 1.158 119 T HN 0.140 nan 8.240 nan 0.000 0.566 120 E N 0.271 120.417 120.200 -0.090 0.000 2.307 120 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 120 E C 0.851 177.384 176.600 -0.111 0.000 0.975 120 E CA 0.379 56.681 56.400 -0.165 0.000 0.878 120 E CB 0.342 29.962 29.700 -0.133 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.673 114.991 115.700 -0.060 0.000 2.627 121 S HA 0.388 4.858 4.470 -0.000 0.000 0.283 121 S C 0.769 175.356 174.600 -0.021 0.000 1.127 121 S CA -0.703 57.472 58.200 -0.042 0.000 0.863 121 S CB 1.035 64.214 63.200 -0.035 0.000 1.121 121 S HN -0.147 nan 8.310 nan 0.000 0.479 122 I N 1.139 121.696 120.570 -0.021 0.000 2.286 122 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 122 I C 2.647 178.767 176.117 0.006 0.000 1.115 122 I CA 1.702 62.996 61.300 -0.011 0.000 1.392 122 I CB -0.875 37.104 38.000 -0.035 0.000 1.065 122 I HN 0.952 nan 8.210 nan 0.000 0.418 123 E N 1.231 121.430 120.200 -0.002 0.000 2.065 123 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 123 E C 2.152 178.761 176.600 0.016 0.000 1.016 123 E CA 1.966 58.370 56.400 0.008 0.000 0.818 123 E CB -0.301 29.398 29.700 -0.002 0.000 0.749 123 E HN 0.576 nan 8.360 nan 0.000 0.453 124 Q N -0.426 119.379 119.800 0.009 0.000 2.079 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 124 Q C 2.289 178.304 176.000 0.024 0.000 0.974 124 Q CA 1.355 57.166 55.803 0.013 0.000 0.840 124 Q CB -0.262 28.479 28.738 0.006 0.000 0.898 124 Q HN 0.449 nan 8.270 nan 0.000 0.430 125 A N 1.378 124.215 122.820 0.028 0.000 1.883 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 125 A C 2.023 179.637 177.584 0.050 0.000 1.186 125 A CA 1.318 53.378 52.037 0.039 0.000 0.624 125 A CB -0.672 18.354 19.000 0.044 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 I N -0.068 120.541 120.570 0.064 0.000 2.335 126 I HA -0.241 3.928 4.170 -0.000 0.000 0.251 126 I C 2.173 178.319 176.117 0.049 0.000 1.129 126 I CA 1.630 62.977 61.300 0.078 0.000 1.402 126 I CB -1.587 36.469 38.000 0.092 0.000 1.069 126 I HN 0.481 nan 8.210 nan 0.000 0.424 127 E N 0.797 121.018 120.200 0.036 0.000 2.150 127 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 127 E C 1.993 178.606 176.600 0.021 0.000 0.985 127 E CA 0.804 57.219 56.400 0.025 0.000 0.814 127 E CB 0.016 29.728 29.700 0.020 0.000 0.752 127 E HN 0.482 nan 8.360 nan 0.000 0.466 128 R N -0.456 120.057 120.500 0.021 0.000 2.362 128 R HA 0.218 4.558 4.340 -0.000 0.000 0.227 128 R C 0.897 177.202 176.300 0.009 0.000 0.905 128 R CA 0.251 56.360 56.100 0.015 0.000 1.067 128 R CB 0.793 31.103 30.300 0.016 0.000 1.078 128 R HN -0.069 nan 8.270 nan 0.000 0.516 129 A N 0.602 123.431 122.820 0.014 0.000 2.577 129 A HA 0.441 4.761 4.320 -0.000 0.000 0.280 129 A C 0.762 178.346 177.584 0.000 0.000 1.331 129 A CA 0.223 52.264 52.037 0.007 0.000 0.935 129 A CB 0.071 19.083 19.000 0.021 0.000 1.082 129 A HN 0.299 nan 8.150 nan 0.000 0.525 130 G N -0.690 108.111 108.800 0.002 0.000 2.245 130 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.130 130 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.130 130 G C 0.226 175.129 174.900 0.004 0.000 1.040 130 G CA 0.561 45.660 45.100 -0.002 0.000 0.713 130 G HN 1.377 nan 8.290 nan 0.000 0.488 131 T N -3.261 111.298 114.554 0.009 0.000 2.442 131 T HA 0.509 4.859 4.350 -0.000 0.000 0.196 131 T C 1.557 176.263 174.700 0.010 0.000 0.744 131 T CA 0.650 62.757 62.100 0.011 0.000 1.320 131 T CB 0.400 69.279 68.868 0.018 0.000 1.899 131 T HN 0.059 nan 8.240 nan 0.000 0.464 132 K N 1.392 121.799 120.400 0.012 0.000 2.077 132 K HA -0.054 4.266 4.320 -0.000 0.000 0.213 132 K C 1.793 178.399 176.600 0.009 0.000 1.051 132 K CA 1.812 58.105 56.287 0.010 0.000 0.929 132 K CB -0.597 31.909 32.500 0.011 0.000 0.715 132 K HN 0.600 nan 8.250 nan 0.000 0.451 133 A N 1.098 123.925 122.820 0.010 0.000 2.797 133 A HA 0.426 4.746 4.320 -0.000 0.000 0.287 133 A C 0.676 178.265 177.584 0.008 0.000 1.369 133 A CA 0.313 52.356 52.037 0.010 0.000 0.968 133 A CB -0.675 18.332 19.000 0.013 0.000 1.069 133 A HN 0.431 nan 8.150 nan 0.000 0.571 134 G N 0.428 109.232 108.800 0.006 0.000 2.601 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 134 G C -0.226 174.674 174.900 0.000 0.000 1.294 134 G CA 0.034 45.136 45.100 0.003 0.000 0.912 134 G HN 0.798 nan 8.290 nan 0.000 0.574 135 N N 0.453 119.151 118.700 -0.004 0.000 2.617 135 N HA 0.272 5.012 4.740 -0.000 0.000 0.263 135 N C 1.155 176.656 175.510 -0.015 0.000 1.074 135 N CA -0.499 52.545 53.050 -0.010 0.000 0.841 135 N CB 1.163 39.642 38.487 -0.014 0.000 1.221 135 N HN 0.556 nan 8.380 nan 0.000 0.529 136 K N 1.149 121.539 120.400 -0.017 0.000 2.281 136 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 136 K C 1.485 178.060 176.600 -0.041 0.000 1.046 136 K CA 1.163 57.436 56.287 -0.023 0.000 0.938 136 K CB 0.063 32.547 32.500 -0.027 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.458 137 G N 1.178 109.949 108.800 -0.047 0.000 2.484 137 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 137 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 137 G C 1.611 176.482 174.900 -0.048 0.000 1.219 137 G CA 1.130 46.194 45.100 -0.060 0.000 0.791 137 G HN 0.366 nan 8.290 nan 0.000 0.550 138 A N 0.479 123.278 122.820 -0.035 0.000 1.978 138 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 138 A C 2.181 179.753 177.584 -0.021 0.000 1.170 138 A CA 2.164 54.184 52.037 -0.027 0.000 0.636 138 A CB -0.470 18.518 19.000 -0.020 0.000 0.810 138 A HN 0.562 nan 8.150 nan 0.000 0.448 139 E N -0.142 120.047 120.200 -0.018 0.000 2.072 139 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 139 E C 2.115 178.709 176.600 -0.009 0.000 0.985 139 E CA 0.971 57.365 56.400 -0.009 0.000 0.801 139 E CB -0.259 29.439 29.700 -0.002 0.000 0.750 139 E HN 0.530 nan 8.360 nan 0.000 0.452 140 A N 1.278 124.087 122.820 -0.019 0.000 1.898 140 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 140 A C 2.409 179.979 177.584 -0.024 0.000 1.181 140 A CA 1.677 53.702 52.037 -0.020 0.000 0.620 140 A CB -0.754 18.218 19.000 -0.047 0.000 0.819 140 A HN 0.418 nan 8.150 nan 0.000 0.442 141 A N -0.603 122.197 122.820 -0.033 0.000 1.908 141 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 141 A C 2.037 179.610 177.584 -0.018 0.000 1.181 141 A CA 1.808 53.826 52.037 -0.032 0.000 0.627 141 A CB -0.533 18.445 19.000 -0.036 0.000 0.818 141 A HN 0.397 nan 8.150 nan 0.000 0.445 142 L N 0.311 121.526 121.223 -0.013 0.000 2.027 142 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 142 L C 3.000 179.869 176.870 -0.002 0.000 1.074 142 L CA 2.568 57.404 54.840 -0.007 0.000 0.745 142 L CB -1.348 40.708 42.059 -0.005 0.000 0.898 142 L HN 0.654 nan 8.230 nan 0.000 0.433 143 T N -3.433 111.121 114.554 0.000 0.000 2.881 143 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 143 T C 1.886 176.589 174.700 0.005 0.000 1.068 143 T CA 0.997 63.101 62.100 0.006 0.000 1.131 143 T CB -0.516 68.360 68.868 0.013 0.000 0.871 143 T HN 0.248 nan 8.240 nan 0.000 0.479 144 A N 2.189 125.009 122.820 -0.000 0.000 1.845 144 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 144 A C 2.426 180.010 177.584 0.001 0.000 1.195 144 A CA 1.454 53.491 52.037 -0.002 0.000 0.616 144 A CB -1.012 17.981 19.000 -0.012 0.000 0.832 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 L N -0.797 120.425 121.223 -0.001 0.000 1.956 145 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 145 L C 2.725 179.597 176.870 0.003 0.000 1.073 145 L CA 2.219 57.060 54.840 0.002 0.000 0.762 145 L CB -0.806 41.253 42.059 0.000 0.000 0.889 145 L HN 0.623 nan 8.230 nan 0.000 0.433 146 E N -0.281 119.920 120.200 0.003 0.000 2.114 146 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 146 E C 2.340 178.943 176.600 0.004 0.000 1.008 146 E CA 1.568 57.969 56.400 0.003 0.000 0.810 146 E CB 0.037 29.739 29.700 0.003 0.000 0.739 146 E HN 0.295 nan 8.360 nan 0.000 0.456 147 M N 0.285 119.888 119.600 0.005 0.000 2.117 147 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 147 M C 2.336 178.639 176.300 0.006 0.000 1.065 147 M CA 1.239 56.542 55.300 0.006 0.000 1.114 147 M CB -0.798 31.806 32.600 0.007 0.000 1.361 147 M HN 0.264 nan 8.290 nan 0.000 0.408 148 I N 0.621 121.196 120.570 0.007 0.000 2.118 148 I HA -0.386 3.784 4.170 -0.000 0.000 0.241 148 I C 1.974 178.096 176.117 0.007 0.000 1.070 148 I CA 1.400 62.706 61.300 0.009 0.000 1.327 148 I CB -0.650 37.357 38.000 0.011 0.000 1.034 148 I HN 0.333 nan 8.210 nan 0.000 0.405 149 N N 0.381 119.085 118.700 0.005 0.000 2.142 149 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 149 N C 1.873 177.385 175.510 0.003 0.000 1.023 149 N CA 1.018 54.071 53.050 0.004 0.000 0.852 149 N CB -0.641 37.848 38.487 0.003 0.000 0.998 149 N HN 0.148 nan 8.380 nan 0.000 0.424 150 V N 1.560 121.475 119.914 0.003 0.000 2.332 150 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 150 V C 2.317 178.413 176.094 0.002 0.000 1.055 150 V CA 1.325 63.627 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 0.237 nan 8.190 nan 0.000 0.450 151 L N -0.381 120.844 121.223 0.003 0.000 2.007 151 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 151 L C 2.597 179.468 176.870 0.003 0.000 1.073 151 L CA 1.999 56.840 54.840 0.003 0.000 0.744 151 L CB -0.682 41.380 42.059 0.004 0.000 0.898 151 L HN 0.257 nan 8.230 nan 0.000 0.435 152 K N 0.703 121.105 120.400 0.003 0.000 2.189 152 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 152 K C 1.398 177.998 176.600 0.001 0.000 1.046 152 K CA 1.541 57.830 56.287 0.003 0.000 0.928 152 K CB -0.131 32.371 32.500 0.003 0.000 0.720 152 K HN 0.325 nan 8.250 nan 0.000 0.458 153 A N 1.190 124.011 122.820 0.001 0.000 2.324 153 A HA 0.242 4.562 4.320 -0.000 0.000 0.240 153 A C 0.118 177.702 177.584 0.000 0.000 1.347 153 A CA 0.002 52.039 52.037 0.001 0.000 1.036 153 A CB -0.822 18.179 19.000 0.001 0.000 0.917 153 A HN 0.393 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