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 3bah_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LNKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.049 0.000 1.383 1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 2 N N 3.187 121.905 118.700 0.030 0.000 2.430 2 N HA 0.457 5.197 4.740 -0.001 0.000 0.265 2 N C -0.576 174.858 175.510 -0.126 0.000 1.100 2 N CA 0.152 53.186 53.050 -0.027 0.000 0.961 2 N CB 1.611 40.113 38.487 0.026 0.000 1.075 2 N HN 0.301 nan 8.380 nan 0.000 0.478 3 L N 3.632 124.746 121.223 -0.182 0.000 2.331 3 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 3 L C -1.905 174.901 176.870 -0.106 0.000 1.022 3 L CA -1.865 52.854 54.840 -0.202 0.000 0.812 3 L CB 1.687 43.574 42.059 -0.288 0.000 1.257 3 L HN 0.264 nan 8.230 nan 0.000 0.435 4 P HA 0.300 nan 4.420 nan 0.000 0.276 4 P C -2.519 174.736 177.300 -0.075 0.000 1.244 4 P CA -1.042 62.021 63.100 -0.062 0.000 0.801 4 P CB 0.297 31.968 31.700 -0.048 0.000 1.006 5 P HA 0.180 nan 4.420 nan 0.000 0.338 5 P C 0.319 177.553 177.300 -0.110 0.000 1.417 5 P CA 0.383 63.438 63.100 -0.076 0.000 0.868 5 P CB -0.513 31.156 31.700 -0.053 0.000 2.131 6 G N 0.110 108.845 108.800 -0.107 0.000 2.901 6 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.654 6 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.654 6 G C -0.469 174.271 174.900 -0.267 0.000 1.550 6 G CA 0.085 45.100 45.100 -0.141 0.000 0.978 6 G HN 1.088 nan 8.290 nan 0.000 0.566 7 N N -2.191 116.326 118.700 -0.307 0.000 3.229 7 N HA 0.674 5.414 4.740 -0.001 0.000 0.315 7 N C -0.147 175.060 175.510 -0.504 0.000 1.520 7 N CA -0.843 51.900 53.050 -0.511 0.000 0.769 7 N CB 0.525 38.868 38.487 -0.240 0.000 1.766 7 N HN 0.462 nan 8.380 nan 0.000 0.618 8 Y N -0.818 119.499 120.300 0.028 0.000 2.636 8 Y HA 0.468 5.018 4.550 -0.001 0.000 0.260 8 Y C 1.350 177.263 175.900 0.023 0.000 1.177 8 Y CA -0.639 57.479 58.100 0.031 0.000 1.209 8 Y CB 0.169 38.653 38.460 0.039 0.000 1.166 8 Y HN 0.384 nan 8.280 nan 0.000 0.531 9 K N 1.050 121.503 120.400 0.088 0.000 2.063 9 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 9 K C 0.411 177.044 176.600 0.055 0.000 1.048 9 K CA 1.299 57.625 56.287 0.064 0.000 0.928 9 K CB 0.122 32.637 32.500 0.026 0.000 0.713 9 K HN 0.299 nan 8.250 nan 0.000 0.442 10 K N 0.119 120.546 120.400 0.046 0.000 2.350 10 K HA 0.324 4.643 4.320 -0.001 0.000 0.241 10 K C -2.610 174.014 176.600 0.039 0.000 0.994 10 K CA -2.120 54.186 56.287 0.032 0.000 0.839 10 K CB 1.816 34.324 32.500 0.013 0.000 1.244 10 K HN -0.127 nan 8.250 nan 0.000 0.443 11 P HA 0.133 nan 4.420 nan 0.000 0.274 11 P C -1.072 176.235 177.300 0.010 0.000 1.246 11 P CA -0.188 62.919 63.100 0.011 0.000 0.795 11 P CB 0.799 32.491 31.700 -0.014 0.000 1.006 12 K N 0.457 120.864 120.400 0.010 0.000 2.495 12 K HA 0.549 4.869 4.320 -0.001 0.000 0.268 12 K C -0.494 176.113 176.600 0.011 0.000 1.008 12 K CA -0.901 55.398 56.287 0.021 0.000 0.882 12 K CB 1.475 34.010 32.500 0.058 0.000 1.443 12 K HN 0.405 nan 8.250 nan 0.000 0.447 13 L N 1.740 122.986 121.223 0.039 0.000 2.322 13 L HA 0.508 4.848 4.340 -0.001 0.000 0.279 13 L C -0.211 176.797 176.870 0.229 0.000 1.036 13 L CA -0.964 53.923 54.840 0.079 0.000 0.807 13 L CB 0.874 42.924 42.059 -0.015 0.000 1.226 13 L HN 0.279 nan 8.230 nan 0.000 0.433 14 L N 3.570 124.955 121.223 0.271 0.000 2.283 14 L HA 0.314 4.654 4.340 -0.001 0.000 0.281 14 L C -0.885 176.340 176.870 0.591 0.000 1.033 14 L CA -0.520 54.518 54.840 0.330 0.000 0.848 14 L CB 0.808 42.866 42.059 -0.002 0.000 1.226 14 L HN 0.463 nan 8.230 nan 0.000 0.429 15 Y N 3.781 124.360 120.300 0.465 0.000 2.350 15 Y HA 0.226 4.776 4.550 -0.001 0.000 0.340 15 Y C -0.047 175.938 175.900 0.142 0.000 1.006 15 Y CA -0.447 57.815 58.100 0.270 0.000 1.166 15 Y CB 1.130 39.710 38.460 0.201 0.000 1.168 15 Y HN 0.561 nan 8.280 nan 0.000 0.502 16 C N 6.625 125.541 119.300 -0.641 0.000 2.285 16 C HA 0.312 4.772 4.460 -0.001 0.000 0.335 16 C C 1.379 175.811 174.990 -0.930 0.000 1.267 16 C CA 0.140 58.649 59.018 -0.849 0.000 1.762 16 C CB -0.948 26.343 27.740 -0.748 0.000 2.365 16 C HN 1.039 nan 8.230 nan 0.000 0.527 17 S N 4.178 119.502 115.700 -0.626 0.000 2.515 17 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 17 S C 1.583 175.994 174.600 -0.314 0.000 0.987 17 S CA 1.148 59.124 58.200 -0.372 0.000 0.936 17 S CB -0.414 62.733 63.200 -0.088 0.000 0.766 17 S HN 0.880 nan 8.310 nan 0.000 0.528 18 N N 2.886 121.369 118.700 -0.363 0.000 2.013 18 N HA -0.044 4.696 4.740 -0.001 0.000 0.195 18 N C 1.589 176.993 175.510 -0.176 0.000 1.051 18 N CA 2.095 54.995 53.050 -0.251 0.000 0.851 18 N CB -0.948 37.382 38.487 -0.261 0.000 1.044 18 N HN 0.491 nan 8.380 nan 0.000 0.422 19 G N -2.874 105.836 108.800 -0.149 0.000 3.192 19 G HA2 0.356 4.315 3.960 -0.001 0.000 0.239 19 G HA3 0.356 4.315 3.960 -0.001 0.000 0.239 19 G C 0.492 175.217 174.900 -0.290 0.000 1.084 19 G CA 0.259 45.311 45.100 -0.080 0.000 0.784 19 G HN 0.684 nan 8.290 nan 0.000 0.540 20 G N 0.153 108.698 108.800 -0.426 0.000 2.248 20 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.263 20 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.263 20 G C -0.227 174.245 174.900 -0.713 0.000 1.082 20 G CA 0.047 44.798 45.100 -0.581 0.000 0.863 20 G HN 0.715 nan 8.290 nan 0.000 0.495 21 H N -1.415 117.324 119.070 -0.552 0.000 2.573 21 H HA 0.698 5.254 4.556 -0.000 0.000 0.351 21 H C -0.062 175.025 175.328 -0.401 0.000 1.163 21 H CA -0.648 55.167 56.048 -0.387 0.000 1.205 21 H CB 0.905 30.562 29.762 -0.175 0.000 1.605 21 H HN 0.132 nan 8.280 nan 0.000 0.525 22 F N 1.363 121.439 119.950 0.210 0.000 2.394 22 F HA 0.172 4.698 4.527 -0.001 0.000 0.340 22 F C 0.093 175.992 175.800 0.165 0.000 1.105 22 F CA -0.908 57.215 58.000 0.205 0.000 1.124 22 F CB 0.561 39.668 39.000 0.178 0.000 1.145 22 F HN 0.274 nan 8.300 nan 0.000 0.505 23 L N 4.211 125.632 121.223 0.329 0.000 2.455 23 L HA 0.277 4.616 4.340 -0.001 0.000 0.272 23 L C -0.067 176.876 176.870 0.122 0.000 1.174 23 L CA 0.286 55.223 54.840 0.162 0.000 0.869 23 L CB 0.125 42.187 42.059 0.005 0.000 1.130 23 L HN 0.697 nan 8.230 nan 0.000 0.474 24 R N 5.299 125.849 120.500 0.083 0.000 2.561 24 R HA 0.609 4.949 4.340 -0.001 0.000 0.297 24 R C -1.487 174.829 176.300 0.027 0.000 0.969 24 R CA -0.617 55.530 56.100 0.079 0.000 0.879 24 R CB 1.063 31.430 30.300 0.111 0.000 1.178 24 R HN 0.733 nan 8.270 nan 0.000 0.445 25 I N 6.378 126.960 120.570 0.020 0.000 2.390 25 I HA 0.238 4.408 4.170 -0.001 0.000 0.283 25 I C -0.063 176.013 176.117 -0.069 0.000 1.016 25 I CA -0.652 60.635 61.300 -0.022 0.000 1.151 25 I CB 1.400 39.377 38.000 -0.039 0.000 1.293 25 I HN 0.453 nan 8.210 nan 0.000 0.458 26 L N 7.625 128.775 121.223 -0.121 0.000 2.464 26 L HA 0.190 4.529 4.340 -0.001 0.000 0.264 26 L C -1.201 175.510 176.870 -0.265 0.000 1.199 26 L CA -1.299 53.370 54.840 -0.285 0.000 0.818 26 L CB 0.437 42.391 42.059 -0.175 0.000 1.102 26 L HN 0.309 nan 8.230 nan 0.000 0.473 27 P HA -0.189 nan 4.420 nan 0.000 0.217 27 P C 0.576 177.826 177.300 -0.084 0.000 1.148 27 P CA 1.196 64.188 63.100 -0.181 0.000 0.828 27 P CB -0.002 31.606 31.700 -0.153 0.000 0.783 28 D N -2.089 118.264 120.400 -0.078 0.000 2.336 28 D HA 0.069 4.709 4.640 -0.001 0.000 0.229 28 D C 1.395 177.692 176.300 -0.004 0.000 1.061 28 D CA 0.660 54.641 54.000 -0.031 0.000 0.875 28 D CB -0.914 39.869 40.800 -0.028 0.000 0.904 28 D HN 0.250 nan 8.370 nan 0.000 0.525 29 G N -0.772 108.026 108.800 -0.003 0.000 2.194 29 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.236 29 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.236 29 G C 0.457 175.391 174.900 0.058 0.000 0.987 29 G CA 0.195 45.325 45.100 0.051 0.000 0.635 29 G HN 0.462 nan 8.290 nan 0.000 0.520 30 T N 0.930 115.493 114.554 0.015 0.000 2.930 30 T HA 0.481 4.831 4.350 -0.001 0.000 0.306 30 T C 0.271 174.974 174.700 0.005 0.000 1.045 30 T CA 0.407 62.514 62.100 0.013 0.000 1.134 30 T CB 2.129 70.990 68.868 -0.011 0.000 0.961 30 T HN 0.575 nan 8.240 nan 0.000 0.545 31 V N 4.476 124.398 119.914 0.014 0.000 2.604 31 V HA 0.639 4.758 4.120 -0.001 0.000 0.305 31 V C -0.424 175.666 176.094 -0.006 0.000 1.043 31 V CA -0.774 61.526 62.300 -0.000 0.000 0.888 31 V CB 1.951 33.773 31.823 -0.000 0.000 0.995 31 V HN 1.111 nan 8.190 nan 0.000 0.429 32 D N 2.753 123.149 120.400 -0.007 0.000 3.145 32 D HA 0.594 5.234 4.640 -0.001 0.000 0.345 32 D C -0.282 176.013 176.300 -0.008 0.000 1.391 32 D CA -0.146 53.839 54.000 -0.024 0.000 0.930 32 D CB 1.427 42.208 40.800 -0.032 0.000 1.451 32 D HN 0.758 nan 8.370 nan 0.000 0.555 33 G N -1.730 107.037 108.800 -0.055 0.000 2.533 33 G HA2 0.573 4.533 3.960 -0.001 0.000 0.304 33 G HA3 0.573 4.533 3.960 -0.001 0.000 0.304 33 G C -1.327 173.637 174.900 0.107 0.000 1.263 33 G CA -0.486 44.620 45.100 0.011 0.000 0.964 33 G HN 0.550 nan 8.290 nan 0.000 0.479 34 T N -0.836 113.890 114.554 0.286 0.000 2.900 34 T HA 0.430 4.779 4.350 -0.001 0.000 0.303 34 T C 0.563 175.463 174.700 0.333 0.000 1.142 34 T CA -0.689 61.612 62.100 0.334 0.000 1.007 34 T CB 1.593 70.606 68.868 0.241 0.000 1.156 34 T HN 0.387 nan 8.240 nan 0.000 0.490 35 R N 1.207 121.831 120.500 0.207 0.000 2.317 35 R HA 0.124 4.464 4.340 -0.001 0.000 0.208 35 R C -0.249 176.219 176.300 0.280 0.000 0.914 35 R CA -0.148 56.004 56.100 0.086 0.000 1.060 35 R CB 0.130 30.381 30.300 -0.081 0.000 1.015 35 R HN 0.509 nan 8.270 nan 0.000 0.498 36 D N 1.587 122.153 120.400 0.278 0.000 2.374 36 D HA 0.003 4.643 4.640 -0.001 0.000 0.240 36 D C 0.952 177.372 176.300 0.201 0.000 1.229 36 D CA 0.054 54.180 54.000 0.210 0.000 0.895 36 D CB 0.553 41.433 40.800 0.132 0.000 1.046 36 D HN -0.106 nan 8.370 nan 0.000 0.498 37 R N 2.012 122.618 120.500 0.178 0.000 2.241 37 R HA -0.109 4.230 4.340 -0.001 0.000 0.224 37 R C 1.449 177.670 176.300 -0.132 0.000 1.101 37 R CA 1.147 57.181 56.100 -0.109 0.000 0.995 37 R CB 0.126 30.387 30.300 -0.065 0.000 0.870 37 R HN 0.465 nan 8.270 nan 0.000 0.463 38 S N -0.527 115.149 115.700 -0.040 0.000 2.593 38 S HA -0.032 4.437 4.470 -0.001 0.000 0.217 38 S C 0.461 175.029 174.600 -0.053 0.000 0.966 38 S CA -0.369 57.801 58.200 -0.050 0.000 0.914 38 S CB 0.040 63.228 63.200 -0.021 0.000 0.776 38 S HN 0.175 nan 8.310 nan 0.000 0.523 39 D N 1.515 121.895 120.400 -0.033 0.000 2.455 39 D HA 0.005 4.644 4.640 -0.001 0.000 0.241 39 D C 0.473 176.713 176.300 -0.100 0.000 1.138 39 D CA 0.170 54.158 54.000 -0.021 0.000 0.877 39 D CB 0.812 41.646 40.800 0.057 0.000 1.187 39 D HN 0.219 nan 8.370 nan 0.000 0.451 40 Q N 2.130 121.813 119.800 -0.195 0.000 2.403 40 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 40 Q C 0.412 176.141 176.000 -0.451 0.000 0.932 40 Q CA 0.625 56.223 55.803 -0.341 0.000 0.945 40 Q CB 0.022 28.506 28.738 -0.424 0.000 1.045 40 Q HN 0.589 nan 8.270 nan 0.000 0.511 41 H N -0.510 118.548 119.070 -0.020 0.000 2.505 41 H HA 0.195 4.750 4.556 -0.001 0.000 0.286 41 H C 1.489 176.806 175.328 -0.020 0.000 1.072 41 H CA -0.076 55.960 56.048 -0.021 0.000 1.141 41 H CB 0.286 30.044 29.762 -0.008 0.000 1.550 41 H HN 0.185 nan 8.280 nan 0.000 0.547 42 I N -2.322 118.265 120.570 0.029 0.000 4.018 42 I HA 0.207 4.376 4.170 -0.001 0.000 0.337 42 I C -0.316 175.780 176.117 -0.034 0.000 1.327 42 I CA -0.331 60.982 61.300 0.021 0.000 1.100 42 I CB 0.353 38.364 38.000 0.017 0.000 1.025 42 I HN -0.125 nan 8.210 nan 0.000 0.396 43 Q N 2.911 122.674 119.800 -0.061 0.000 2.307 43 Q HA 0.589 4.929 4.340 -0.001 0.000 0.259 43 Q C -0.967 175.000 176.000 -0.056 0.000 0.998 43 Q CA 0.576 56.338 55.803 -0.068 0.000 0.923 43 Q CB 1.382 30.073 28.738 -0.080 0.000 1.196 43 Q HN 0.447 nan 8.270 nan 0.000 0.416 44 L N 2.019 123.210 121.223 -0.052 0.000 2.346 44 L HA 0.520 4.859 4.340 -0.001 0.000 0.274 44 L C -0.405 176.437 176.870 -0.047 0.000 1.007 44 L CA -1.231 53.569 54.840 -0.067 0.000 0.818 44 L CB 1.914 43.919 42.059 -0.090 0.000 1.284 44 L HN 0.422 nan 8.230 nan 0.000 0.424 45 Q N 2.618 122.384 119.800 -0.058 0.000 2.348 45 Q HA 0.580 4.919 4.340 -0.001 0.000 0.265 45 Q C -1.533 174.461 176.000 -0.010 0.000 0.998 45 Q CA -0.303 55.488 55.803 -0.021 0.000 0.831 45 Q CB 1.543 30.260 28.738 -0.035 0.000 1.251 45 Q HN 0.433 nan 8.270 nan 0.000 0.456 46 L N 2.339 123.593 121.223 0.051 0.000 2.360 46 L HA 0.758 5.098 4.340 -0.001 0.000 0.271 46 L C -0.313 176.514 176.870 -0.071 0.000 1.057 46 L CA -0.031 54.825 54.840 0.027 0.000 0.803 46 L CB 1.966 44.109 42.059 0.140 0.000 1.207 46 L HN 0.863 nan 8.230 nan 0.000 0.445 47 S N 0.426 115.981 115.700 -0.242 0.000 2.541 47 S HA 0.893 5.363 4.470 -0.001 0.000 0.271 47 S C -0.918 173.352 174.600 -0.550 0.000 1.133 47 S CA -0.800 57.189 58.200 -0.352 0.000 0.876 47 S CB 1.671 64.850 63.200 -0.035 0.000 1.105 47 S HN 0.773 nan 8.310 nan 0.000 0.470 48 A N 1.590 124.059 122.820 -0.586 0.000 2.276 48 A HA 0.642 4.962 4.320 -0.001 0.000 0.300 48 A C 0.764 178.223 177.584 -0.207 0.000 1.235 48 A CA -0.554 51.254 52.037 -0.382 0.000 0.867 48 A CB 0.191 19.088 19.000 -0.173 0.000 1.137 48 A HN 0.816 nan 8.150 nan 0.000 0.527 49 E N 1.197 121.249 120.200 -0.247 0.000 2.140 49 E HA 0.118 4.468 4.350 -0.001 0.000 0.191 49 E C 0.182 176.714 176.600 -0.114 0.000 0.973 49 E CA 0.880 57.144 56.400 -0.226 0.000 0.829 49 E CB 0.268 29.718 29.700 -0.417 0.000 0.781 49 E HN 0.516 nan 8.360 nan 0.000 0.466 50 S N -0.695 114.958 115.700 -0.078 0.000 2.651 50 S HA 0.391 4.860 4.470 -0.001 0.000 0.279 50 S C -0.631 173.998 174.600 0.049 0.000 1.148 50 S CA -0.763 57.434 58.200 -0.006 0.000 0.837 50 S CB 2.334 65.532 63.200 -0.004 0.000 1.138 50 S HN -0.130 nan 8.310 nan 0.000 0.478 51 V N 2.254 122.234 119.914 0.110 0.000 2.540 51 V HA 0.371 4.490 4.120 -0.001 0.000 0.297 51 V C 1.488 177.701 176.094 0.198 0.000 1.024 51 V CA 1.643 64.043 62.300 0.167 0.000 1.105 51 V CB -0.050 31.916 31.823 0.237 0.000 0.938 51 V HN 1.368 nan 8.190 nan 0.000 0.482 52 G N 3.951 112.817 108.800 0.110 0.000 2.179 52 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 52 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 52 G C 0.015 174.971 174.900 0.093 0.000 0.977 52 G CA 0.246 45.377 45.100 0.051 0.000 0.641 52 G HN 0.697 nan 8.290 nan 0.000 0.533 53 E N -0.056 120.182 120.200 0.064 0.000 2.158 53 E HA 0.578 4.928 4.350 -0.001 0.000 0.271 53 E C 0.065 176.629 176.600 -0.059 0.000 0.911 53 E CA -0.452 55.958 56.400 0.015 0.000 0.767 53 E CB 2.666 32.340 29.700 -0.042 0.000 1.120 53 E HN 0.768 nan 8.360 nan 0.000 0.405 54 V N -0.029 119.886 119.914 0.003 0.000 3.040 54 V HA 0.562 4.681 4.120 -0.001 0.000 0.312 54 V C -1.318 174.811 176.094 0.058 0.000 1.115 54 V CA -0.885 61.380 62.300 -0.057 0.000 0.998 54 V CB 1.242 33.086 31.823 0.035 0.000 1.042 54 V HN 0.481 nan 8.190 nan 0.000 0.433 55 Y N 1.452 121.789 120.300 0.062 0.000 2.457 55 Y HA 0.776 5.325 4.550 -0.001 0.000 0.333 55 Y C 0.127 176.065 175.900 0.063 0.000 1.119 55 Y CA -1.693 56.502 58.100 0.158 0.000 1.143 55 Y CB 1.817 40.423 38.460 0.242 0.000 1.230 55 Y HN 0.585 nan 8.280 nan 0.000 0.469 56 I N 2.886 123.592 120.570 0.228 0.000 2.439 56 I HA 0.329 4.498 4.170 -0.001 0.000 0.283 56 I C -0.700 175.365 176.117 -0.087 0.000 1.023 56 I CA -0.664 60.617 61.300 -0.032 0.000 1.100 56 I CB 1.461 39.321 38.000 -0.232 0.000 1.238 56 I HN 0.394 nan 8.210 nan 0.000 0.445 57 K N 4.388 124.688 120.400 -0.166 0.000 2.270 57 K HA 0.465 4.784 4.320 -0.001 0.000 0.255 57 K C -0.257 176.212 176.600 -0.217 0.000 0.936 57 K CA -0.491 55.601 56.287 -0.325 0.000 0.809 57 K CB 1.917 34.087 32.500 -0.549 0.000 1.131 57 K HN 0.499 nan 8.250 nan 0.000 0.427 58 S N 2.035 117.616 115.700 -0.199 0.000 2.516 58 S HA -0.011 4.458 4.470 -0.001 0.000 0.282 58 S C 1.145 175.679 174.600 -0.109 0.000 1.286 58 S CA 0.120 58.254 58.200 -0.110 0.000 1.066 58 S CB 0.535 63.698 63.200 -0.062 0.000 0.884 58 S HN 0.747 nan 8.310 nan 0.000 0.491 59 T N 2.013 116.519 114.554 -0.080 0.000 2.985 59 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 59 T C 1.435 176.103 174.700 -0.054 0.000 1.076 59 T CA 1.008 63.065 62.100 -0.072 0.000 1.135 59 T CB -0.302 68.530 68.868 -0.060 0.000 0.890 59 T HN 0.651 nan 8.240 nan 0.000 0.480 60 E N 2.048 122.226 120.200 -0.037 0.000 2.107 60 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 60 E C 2.203 178.815 176.600 0.021 0.000 0.982 60 E CA 1.764 58.154 56.400 -0.018 0.000 0.809 60 E CB -0.337 29.341 29.700 -0.037 0.000 0.756 60 E HN 0.749 nan 8.360 nan 0.000 0.459 61 T N -4.916 109.655 114.554 0.030 0.000 2.985 61 T HA 0.342 4.692 4.350 -0.001 0.000 0.254 61 T C 1.513 176.197 174.700 -0.027 0.000 1.021 61 T CA 0.488 62.601 62.100 0.020 0.000 0.957 61 T CB 0.543 69.433 68.868 0.036 0.000 1.047 61 T HN 0.293 nan 8.240 nan 0.000 0.511 62 G N 1.400 110.154 108.800 -0.077 0.000 2.179 62 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 62 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 62 G C -0.092 174.683 174.900 -0.209 0.000 0.977 62 G CA 0.216 45.230 45.100 -0.143 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.724 118.993 119.800 -0.139 0.000 2.354 63 Q HA 0.529 4.868 4.340 -0.001 0.000 0.244 63 Q C -0.493 175.379 176.000 -0.214 0.000 0.969 63 Q CA -0.197 55.554 55.803 -0.087 0.000 0.885 63 Q CB 0.585 29.306 28.738 -0.028 0.000 1.241 63 Q HN 0.413 nan 8.270 nan 0.000 0.461 64 Y N 0.774 121.003 120.300 -0.119 0.000 2.342 64 Y HA 0.253 4.803 4.550 -0.001 0.000 0.334 64 Y C -0.077 175.733 175.900 -0.150 0.000 1.067 64 Y CA -0.912 57.102 58.100 -0.143 0.000 1.128 64 Y CB 0.777 39.108 38.460 -0.215 0.000 1.200 64 Y HN 0.497 nan 8.280 nan 0.000 0.464 65 L N 3.325 124.561 121.223 0.021 0.000 2.453 65 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 65 L C -0.195 176.733 176.870 0.097 0.000 1.182 65 L CA 0.366 55.184 54.840 -0.036 0.000 0.858 65 L CB -0.201 41.768 42.059 -0.150 0.000 1.120 65 L HN 0.746 nan 8.230 nan 0.000 0.474 66 A N 6.234 128.980 122.820 -0.123 0.000 2.587 66 A HA 0.710 5.030 4.320 -0.001 0.000 0.293 66 A C -1.171 176.419 177.584 0.011 0.000 1.087 66 A CA -0.683 51.261 52.037 -0.155 0.000 0.692 66 A CB 1.389 19.923 19.000 -0.777 0.000 1.291 66 A HN 0.767 nan 8.150 nan 0.000 0.407 67 M N 2.497 122.251 119.600 0.257 0.000 2.190 67 M HA 0.423 4.903 4.480 -0.001 0.000 0.312 67 M C -0.823 175.752 176.300 0.458 0.000 0.990 67 M CA -0.605 54.922 55.300 0.380 0.000 0.927 67 M CB 1.128 33.986 32.600 0.431 0.000 1.571 67 M HN 0.956 nan 8.290 nan 0.000 0.427 68 D N 2.106 122.787 120.400 0.468 0.000 2.414 68 D HA 0.041 4.681 4.640 -0.001 0.000 0.251 68 D C 0.766 177.247 176.300 0.300 0.000 1.252 68 D CA -0.177 54.032 54.000 0.350 0.000 0.999 68 D CB 0.337 41.210 40.800 0.123 0.000 1.093 68 D HN 0.597 nan 8.370 nan 0.000 0.515 69 T N -1.715 112.987 114.554 0.245 0.000 2.929 69 T HA -0.129 4.221 4.350 -0.001 0.000 0.271 69 T C 0.535 175.370 174.700 0.224 0.000 1.085 69 T CA 1.187 63.445 62.100 0.264 0.000 1.125 69 T CB -0.425 68.555 68.868 0.186 0.000 0.874 69 T HN 0.333 nan 8.240 nan 0.000 0.494 70 D N -0.352 120.116 120.400 0.114 0.000 2.368 70 D HA 0.286 4.926 4.640 -0.001 0.000 0.218 70 D C 1.386 177.554 176.300 -0.220 0.000 1.112 70 D CA 0.639 54.647 54.000 0.013 0.000 0.834 70 D CB 0.234 41.028 40.800 -0.010 0.000 0.953 70 D HN 0.527 nan 8.370 nan 0.000 0.505 71 G N 0.983 109.635 108.800 -0.247 0.000 2.141 71 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.242 71 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.242 71 G C 0.245 175.026 174.900 -0.199 0.000 0.982 71 G CA -0.179 44.599 45.100 -0.536 0.000 0.662 71 G HN 0.321 nan 8.290 nan 0.000 0.527 72 L N 0.780 121.981 121.223 -0.037 0.000 2.312 72 L HA 0.546 4.886 4.340 -0.001 0.000 0.281 72 L C 1.132 178.103 176.870 0.169 0.000 1.070 72 L CA -0.955 53.904 54.840 0.031 0.000 0.805 72 L CB 1.201 43.276 42.059 0.026 0.000 1.174 72 L HN 0.014 nan 8.230 nan 0.000 0.434 73 L N 3.853 125.158 121.223 0.136 0.000 2.397 73 L HA 0.279 4.619 4.340 -0.001 0.000 0.271 73 L C -0.538 176.467 176.870 0.224 0.000 1.148 73 L CA -0.132 54.805 54.840 0.162 0.000 0.825 73 L CB 0.366 42.465 42.059 0.066 0.000 1.117 73 L HN 0.517 nan 8.230 nan 0.000 0.456 74 Y N 0.336 120.677 120.300 0.068 0.000 2.638 74 Y HA 0.735 5.284 4.550 -0.001 0.000 0.335 74 Y C -0.226 175.708 175.900 0.057 0.000 1.155 74 Y CA -1.483 56.644 58.100 0.046 0.000 1.046 74 Y CB 1.179 39.665 38.460 0.043 0.000 1.303 74 Y HN 0.459 nan 8.280 nan 0.000 0.460 75 G N 1.057 109.907 108.800 0.083 0.000 2.325 75 G HA2 0.442 4.402 3.960 -0.001 0.000 0.298 75 G HA3 0.442 4.402 3.960 -0.001 0.000 0.298 75 G C -1.103 173.853 174.900 0.094 0.000 1.134 75 G CA -0.563 44.532 45.100 -0.008 0.000 0.876 75 G HN 0.684 nan 8.290 nan 0.000 0.452 76 S N 1.192 116.887 115.700 -0.007 0.000 2.489 76 S HA 0.240 4.710 4.470 -0.001 0.000 0.291 76 S C 1.130 175.824 174.600 0.156 0.000 1.151 76 S CA -0.703 57.581 58.200 0.139 0.000 1.082 76 S CB 1.386 64.608 63.200 0.037 0.000 1.019 76 S HN 0.561 nan 8.310 nan 0.000 0.492 77 Q N 1.811 121.695 119.800 0.139 0.000 2.230 77 Q HA 0.024 4.363 4.340 -0.001 0.000 0.202 77 Q C 0.791 176.868 176.000 0.128 0.000 0.963 77 Q CA 0.903 56.777 55.803 0.118 0.000 0.866 77 Q CB -0.208 28.576 28.738 0.077 0.000 0.931 77 Q HN 0.868 nan 8.270 nan 0.000 0.452 78 T N -1.215 113.366 114.554 0.044 0.000 2.907 78 T HA 0.507 4.857 4.350 -0.001 0.000 0.292 78 T C -2.836 171.631 174.700 -0.387 0.000 1.043 78 T CA -2.207 59.832 62.100 -0.101 0.000 1.003 78 T CB 2.701 71.527 68.868 -0.070 0.000 1.084 78 T HN -0.165 nan 8.240 nan 0.000 0.483 79 P HA 0.289 nan 4.420 nan 0.000 0.276 79 P C -1.161 175.898 177.300 -0.402 0.000 1.235 79 P CA -0.218 62.274 63.100 -1.014 0.000 0.772 79 P CB 0.583 31.455 31.700 -1.381 0.000 0.871 80 N N 0.739 119.289 118.700 -0.250 0.000 3.157 80 N HA 0.169 4.908 4.740 -0.001 0.000 0.291 80 N C 0.614 176.105 175.510 -0.032 0.000 1.515 80 N CA -0.842 52.155 53.050 -0.088 0.000 0.807 80 N CB 0.326 38.792 38.487 -0.035 0.000 1.672 80 N HN 0.178 nan 8.380 nan 0.000 0.592 81 E N -0.470 119.715 120.200 -0.025 0.000 2.265 81 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 81 E C 0.277 176.832 176.600 -0.075 0.000 0.996 81 E CA 0.977 57.349 56.400 -0.046 0.000 0.832 81 E CB -0.104 29.558 29.700 -0.063 0.000 0.756 81 E HN 0.594 nan 8.360 nan 0.000 0.491 82 E N -0.472 119.711 120.200 -0.029 0.000 2.482 82 E HA -0.058 4.291 4.350 -0.001 0.000 0.196 82 E C 1.295 177.818 176.600 -0.129 0.000 1.047 82 E CA 0.146 56.533 56.400 -0.022 0.000 0.869 82 E CB 0.171 29.968 29.700 0.162 0.000 0.836 82 E HN 0.258 nan 8.360 nan 0.000 0.520 83 C N 0.691 119.940 119.300 -0.085 0.000 2.791 83 C HA 0.239 4.699 4.460 -0.001 0.000 0.270 83 C C 0.916 175.956 174.990 0.083 0.000 1.257 83 C CA -0.474 58.562 59.018 0.030 0.000 1.699 83 C CB -0.671 27.071 27.740 0.003 0.000 1.904 83 C HN 0.255 nan 8.230 nan 0.000 0.603 84 L N 1.099 122.217 121.223 -0.174 0.000 2.292 84 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 84 L C -0.745 175.825 176.870 -0.500 0.000 1.065 84 L CA 0.073 54.807 54.840 -0.177 0.000 0.806 84 L CB 0.756 42.717 42.059 -0.163 0.000 1.175 84 L HN 0.132 nan 8.230 nan 0.000 0.431 85 F N 2.878 122.873 119.950 0.075 0.000 2.551 85 F HA 0.469 4.996 4.527 -0.001 0.000 0.316 85 F C -0.164 175.700 175.800 0.106 0.000 1.089 85 F CA -0.684 57.387 58.000 0.119 0.000 0.915 85 F CB 1.708 40.835 39.000 0.211 0.000 1.186 85 F HN 0.145 nan 8.300 nan 0.000 0.456 86 L N 2.419 123.784 121.223 0.237 0.000 2.261 86 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 86 L C 0.052 176.999 176.870 0.127 0.000 1.059 86 L CA -0.281 54.648 54.840 0.147 0.000 0.816 86 L CB 0.831 42.947 42.059 0.095 0.000 1.191 86 L HN 0.638 nan 8.230 nan 0.000 0.431 87 E N 5.158 125.406 120.200 0.081 0.000 2.130 87 E HA 0.310 4.659 4.350 -0.001 0.000 0.284 87 E C -0.821 175.705 176.600 -0.124 0.000 1.018 87 E CA -0.684 55.647 56.400 -0.114 0.000 0.817 87 E CB 0.696 30.437 29.700 0.069 0.000 1.078 87 E HN 0.437 nan 8.360 nan 0.000 0.396 88 R N 3.178 123.580 120.500 -0.163 0.000 2.837 88 R HA 0.377 4.717 4.340 -0.001 0.000 0.271 88 R C -0.764 175.516 176.300 -0.033 0.000 0.993 88 R CA -1.152 54.911 56.100 -0.063 0.000 0.931 88 R CB 1.099 31.431 30.300 0.053 0.000 1.206 88 R HN 0.542 nan 8.270 nan 0.000 0.474 89 L N 1.232 122.451 121.223 -0.007 0.000 2.417 89 L HA 0.301 4.640 4.340 -0.001 0.000 0.268 89 L C -0.266 176.668 176.870 0.106 0.000 1.158 89 L CA 0.402 55.263 54.840 0.034 0.000 0.819 89 L CB 0.566 42.635 42.059 0.017 0.000 1.112 89 L HN 0.583 nan 8.230 nan 0.000 0.458 90 E N 2.332 122.627 120.200 0.159 0.000 2.331 90 E HA 0.320 4.670 4.350 -0.001 0.000 0.275 90 E C -0.855 175.902 176.600 0.261 0.000 0.895 90 E CA -0.300 56.225 56.400 0.209 0.000 0.753 90 E CB 1.165 30.998 29.700 0.222 0.000 1.216 90 E HN 0.597 nan 8.360 nan 0.000 0.434 91 E N 2.671 122.995 120.200 0.208 0.000 2.440 91 E HA -0.330 4.019 4.350 -0.001 0.000 0.246 91 E C -0.681 176.027 176.600 0.181 0.000 1.165 91 E CA 0.778 57.302 56.400 0.208 0.000 0.726 91 E CB -1.631 28.248 29.700 0.298 0.000 1.271 91 E HN 0.795 nan 8.360 nan 0.000 0.397 92 N N -1.931 116.848 118.700 0.133 0.000 2.693 92 N HA -0.281 4.459 4.740 -0.001 0.000 0.249 92 N C 0.304 175.888 175.510 0.123 0.000 1.119 92 N CA 1.633 54.740 53.050 0.095 0.000 0.717 92 N CB -0.786 37.738 38.487 0.061 0.000 1.071 92 N HN 0.655 nan 8.380 nan 0.000 0.555 93 H N -2.853 116.197 119.070 -0.033 0.000 1.943 93 H HA 0.219 4.775 4.556 -0.001 0.000 0.139 93 H C -0.490 174.720 175.328 -0.198 0.000 0.981 93 H CA 0.193 56.126 56.048 -0.191 0.000 0.749 93 H CB 0.204 29.717 29.762 -0.415 0.000 0.643 93 H HN 0.168 nan 8.280 nan 0.000 0.334 94 Y N 1.085 121.377 120.300 -0.013 0.000 2.334 94 Y HA 0.398 4.947 4.550 -0.001 0.000 0.325 94 Y C 0.214 176.109 175.900 -0.008 0.000 1.308 94 Y CA -0.657 57.412 58.100 -0.053 0.000 1.389 94 Y CB 0.497 38.980 38.460 0.039 0.000 1.328 94 Y HN 0.170 nan 8.280 nan 0.000 0.532 95 N N 0.093 118.931 118.700 0.230 0.000 2.430 95 N HA 0.402 5.141 4.740 -0.001 0.000 0.292 95 N C -0.846 174.719 175.510 0.091 0.000 1.051 95 N CA -0.627 52.468 53.050 0.075 0.000 0.917 95 N CB 1.478 40.009 38.487 0.073 0.000 1.164 95 N HN 0.638 nan 8.380 nan 0.000 0.484 96 T N -1.481 113.012 114.554 -0.102 0.000 2.924 96 T HA 0.631 4.981 4.350 -0.001 0.000 0.291 96 T C -1.124 173.369 174.700 -0.345 0.000 1.045 96 T CA -0.618 61.510 62.100 0.048 0.000 1.015 96 T CB 0.947 69.969 68.868 0.256 0.000 1.103 96 T HN 0.282 nan 8.240 nan 0.000 0.496 97 Y N 0.386 120.865 120.300 0.298 0.000 2.327 97 Y HA 0.551 5.101 4.550 -0.001 0.000 0.325 97 Y C -0.271 175.795 175.900 0.276 0.000 0.999 97 Y CA -1.107 57.113 58.100 0.199 0.000 1.195 97 Y CB 1.209 39.623 38.460 -0.076 0.000 1.132 97 Y HN 0.593 nan 8.280 nan 0.000 0.455 98 I N 2.149 122.872 120.570 0.254 0.000 2.353 98 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 98 I C 0.460 176.707 176.117 0.216 0.000 0.992 98 I CA -0.684 60.622 61.300 0.009 0.000 1.268 98 I CB 1.549 39.383 38.000 -0.277 0.000 1.387 98 I HN 0.532 nan 8.210 nan 0.000 0.478 99 S N 5.851 121.677 115.700 0.210 0.000 2.546 99 S HA -0.038 4.431 4.470 -0.001 0.000 0.290 99 S C 1.237 175.763 174.600 -0.123 0.000 1.262 99 S CA -0.028 58.170 58.200 -0.002 0.000 1.083 99 S CB 0.314 63.648 63.200 0.224 0.000 0.859 99 S HN 0.755 nan 8.310 nan 0.000 0.495 100 K N 4.147 124.402 120.400 -0.242 0.000 2.057 100 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 100 K C 2.029 178.499 176.600 -0.216 0.000 1.050 100 K CA 1.584 57.764 56.287 -0.179 0.000 0.935 100 K CB -0.246 32.152 32.500 -0.170 0.000 0.715 100 K HN 0.612 nan 8.250 nan 0.000 0.439 101 K N 0.352 120.583 120.400 -0.283 0.000 2.063 101 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 101 K C 0.904 177.129 176.600 -0.624 0.000 1.048 101 K CA 1.633 57.666 56.287 -0.423 0.000 0.928 101 K CB -0.055 32.166 32.500 -0.464 0.000 0.713 101 K HN 0.344 nan 8.250 nan 0.000 0.442 102 H N -0.837 118.095 119.070 -0.230 0.000 2.503 102 H HA 0.351 4.906 4.556 -0.001 0.000 0.296 102 H C 0.937 176.051 175.328 -0.356 0.000 1.097 102 H CA 0.438 56.236 56.048 -0.417 0.000 1.055 102 H CB 0.558 29.927 29.762 -0.655 0.000 1.580 102 H HN 0.303 nan 8.280 nan 0.000 0.546 103 A N 1.460 124.168 122.820 -0.186 0.000 1.972 103 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 103 A C 2.304 179.812 177.584 -0.128 0.000 1.169 103 A CA 1.471 53.422 52.037 -0.144 0.000 0.635 103 A CB 0.006 18.943 19.000 -0.106 0.000 0.810 103 A HN 0.406 nan 8.150 nan 0.000 0.446 104 E N 0.873 120.988 120.200 -0.140 0.000 2.268 104 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 104 E C 1.104 177.648 176.600 -0.093 0.000 0.995 104 E CA 1.309 57.652 56.400 -0.095 0.000 0.836 104 E CB -0.377 29.265 29.700 -0.097 0.000 0.763 104 E HN 0.655 nan 8.360 nan 0.000 0.491 105 K N 0.379 120.662 120.400 -0.196 0.000 2.374 105 K HA 0.089 4.408 4.320 -0.001 0.000 0.196 105 K C -0.303 176.296 176.600 -0.001 0.000 1.023 105 K CA 0.048 56.222 56.287 -0.188 0.000 1.103 105 K CB 0.059 32.204 32.500 -0.590 0.000 0.848 105 K HN -0.049 nan 8.250 nan 0.000 0.528 106 N N 0.610 119.291 118.700 -0.031 0.000 2.738 106 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 106 N C -1.632 173.977 175.510 0.165 0.000 1.047 106 N CA 0.734 53.774 53.050 -0.017 0.000 0.707 106 N CB -1.222 37.382 38.487 0.195 0.000 0.937 106 N HN 0.243 nan 8.380 nan 0.000 0.545 107 W N 0.629 121.846 121.300 -0.139 0.000 2.335 107 W HA 0.526 5.186 4.660 -0.001 0.000 0.307 107 W C 0.379 176.841 176.519 -0.095 0.000 1.117 107 W CA -0.541 56.801 57.345 -0.005 0.000 1.228 107 W CB -0.139 29.347 29.460 0.042 0.000 1.240 107 W HN -0.009 nan 8.180 nan 0.000 0.468 108 F N 1.201 121.300 119.950 0.248 0.000 2.541 108 F HA 0.508 5.035 4.527 -0.001 0.000 0.331 108 F C 0.326 176.241 175.800 0.192 0.000 1.057 108 F CA -1.414 56.706 58.000 0.200 0.000 0.975 108 F CB 0.659 39.710 39.000 0.086 0.000 1.246 108 F HN -0.277 nan 8.300 nan 0.000 0.484 109 V N 1.506 121.672 119.914 0.420 0.000 2.555 109 V HA 0.620 4.739 4.120 -0.001 0.000 0.286 109 V C 0.345 176.655 176.094 0.360 0.000 1.044 109 V CA 0.050 62.481 62.300 0.218 0.000 1.026 109 V CB 0.462 32.238 31.823 -0.077 0.000 0.981 109 V HN 0.882 nan 8.190 nan 0.000 0.480 110 G N 4.439 113.393 108.800 0.258 0.000 2.720 110 G HA2 0.651 4.610 3.960 -0.001 0.000 0.295 110 G HA3 0.651 4.610 3.960 -0.001 0.000 0.295 110 G C -1.737 173.220 174.900 0.094 0.000 1.437 110 G CA -0.724 44.497 45.100 0.202 0.000 0.886 110 G HN 0.568 nan 8.290 nan 0.000 0.509 111 L N 1.647 122.862 121.223 -0.012 0.000 2.346 111 L HA 0.451 4.790 4.340 -0.001 0.000 0.276 111 L C -0.132 176.653 176.870 -0.142 0.000 1.006 111 L CA -1.255 53.539 54.840 -0.076 0.000 0.817 111 L CB 2.053 44.063 42.059 -0.080 0.000 1.272 111 L HN 0.404 nan 8.230 nan 0.000 0.421 112 N N 1.447 120.065 118.700 -0.137 0.000 2.354 112 N HA 0.115 4.854 4.740 -0.001 0.000 0.246 112 N C 0.734 176.173 175.510 -0.119 0.000 1.285 112 N CA -0.194 52.780 53.050 -0.127 0.000 0.925 112 N CB 0.986 39.408 38.487 -0.109 0.000 1.174 112 N HN 0.500 nan 8.380 nan 0.000 0.478 113 K N 0.361 120.714 120.400 -0.077 0.000 2.211 113 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 113 K C 0.843 177.475 176.600 0.052 0.000 1.047 113 K CA 1.223 57.501 56.287 -0.015 0.000 0.935 113 K CB -0.097 32.387 32.500 -0.027 0.000 0.728 113 K HN 0.519 nan 8.250 nan 0.000 0.452 114 N N -0.514 118.163 118.700 -0.037 0.000 2.383 114 N HA 0.013 4.753 4.740 -0.001 0.000 0.192 114 N C 0.866 176.239 175.510 -0.229 0.000 1.141 114 N CA 0.832 53.858 53.050 -0.040 0.000 0.851 114 N CB 0.625 39.087 38.487 -0.041 0.000 0.976 114 N HN 0.205 nan 8.380 nan 0.000 0.465 115 G N -0.527 107.930 108.800 -0.573 0.000 2.176 115 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G C 0.051 174.708 174.900 -0.406 0.000 0.979 115 G CA 0.375 44.881 45.100 -0.991 0.000 0.641 115 G HN 0.857 nan 8.290 nan 0.000 0.530 116 S N -0.090 115.466 115.700 -0.239 0.000 2.584 116 S HA 0.580 5.049 4.470 -0.001 0.000 0.273 116 S C 1.017 175.549 174.600 -0.113 0.000 1.311 116 S CA -0.187 57.930 58.200 -0.138 0.000 1.034 116 S CB 1.323 64.465 63.200 -0.097 0.000 0.939 116 S HN 1.584 nan 8.310 nan 0.000 0.513 117 C N 2.016 121.273 119.300 -0.072 0.000 2.604 117 C HA 0.564 5.024 4.460 -0.001 0.000 0.396 117 C C 0.346 175.306 174.990 -0.050 0.000 1.282 117 C CA -1.173 57.820 59.018 -0.043 0.000 2.292 117 C CB -0.781 26.950 27.740 -0.015 0.000 2.633 117 C HN 0.898 nan 8.230 nan 0.000 0.620 118 K N 1.091 121.465 120.400 -0.043 0.000 2.144 118 K HA 0.357 4.677 4.320 -0.001 0.000 0.270 118 K C 0.213 176.763 176.600 -0.083 0.000 1.005 118 K CA -0.270 55.977 56.287 -0.066 0.000 0.932 118 K CB 0.861 33.319 32.500 -0.071 0.000 1.021 118 K HN 0.698 nan 8.250 nan 0.000 0.462 119 R N 0.689 121.112 120.500 -0.128 0.000 2.490 119 R HA 0.024 4.364 4.340 -0.001 0.000 0.280 119 R C 1.356 177.450 176.300 -0.343 0.000 1.077 119 R CA 0.278 56.249 56.100 -0.215 0.000 1.065 119 R CB 0.659 30.828 30.300 -0.218 0.000 1.003 119 R HN 0.906 nan 8.270 nan 0.000 0.470 120 G N 4.520 112.973 108.800 -0.579 0.000 2.574 120 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 120 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 120 G C -1.057 173.256 174.900 -0.978 0.000 1.173 120 G CA 0.553 45.124 45.100 -0.882 0.000 0.772 120 G HN 0.577 nan 8.290 nan 0.000 0.585 121 P HA -0.044 nan 4.420 nan 0.000 0.221 121 P C 1.671 178.930 177.300 -0.068 0.000 1.145 121 P CA 0.790 63.689 63.100 -0.335 0.000 0.795 121 P CB 0.115 31.695 31.700 -0.200 0.000 0.775 122 R N -0.944 119.483 120.500 -0.122 0.000 2.310 122 R HA 0.127 4.467 4.340 -0.001 0.000 0.202 122 R C 1.013 177.298 176.300 -0.024 0.000 0.933 122 R CA 0.513 56.596 56.100 -0.029 0.000 1.054 122 R CB -1.400 28.858 30.300 -0.070 0.000 0.985 122 R HN 0.303 nan 8.270 nan 0.000 0.489 123 T N -0.196 114.353 114.554 -0.008 0.000 2.927 123 T HA 0.516 4.866 4.350 -0.001 0.000 0.281 123 T C 0.063 174.827 174.700 0.107 0.000 0.998 123 T CA -0.584 61.488 62.100 -0.046 0.000 1.019 123 T CB 1.697 70.640 68.868 0.125 0.000 1.061 123 T HN 0.429 nan 8.240 nan 0.000 0.518 124 H N -1.265 117.824 119.070 0.031 0.000 2.969 124 H HA 0.199 4.755 4.556 -0.001 0.000 0.304 124 H C -1.622 173.613 175.328 -0.155 0.000 1.400 124 H CA -1.001 55.113 56.048 0.110 0.000 1.182 124 H CB -0.185 29.669 29.762 0.154 0.000 1.865 124 H HN 0.563 nan 8.280 nan 0.000 0.512 125 Y N 0.540 120.962 120.300 0.203 0.000 2.788 125 Y HA 0.223 4.772 4.550 -0.001 0.000 0.341 125 Y C 1.884 177.824 175.900 0.066 0.000 1.258 125 Y CA 2.841 60.956 58.100 0.026 0.000 1.503 125 Y CB 0.196 38.766 38.460 0.183 0.000 1.325 125 Y HN 1.064 nan 8.280 nan 0.000 0.614 126 G N 1.137 110.030 108.800 0.154 0.000 2.213 126 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 126 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 126 G C 0.089 174.976 174.900 -0.022 0.000 0.991 126 G CA -0.104 45.050 45.100 0.090 0.000 0.629 126 G HN 0.560 nan 8.290 nan 0.000 0.517 127 Q N 0.124 119.829 119.800 -0.158 0.000 2.306 127 Q HA 0.517 4.857 4.340 -0.001 0.000 0.241 127 Q C 1.081 176.924 176.000 -0.263 0.000 0.948 127 Q CA -0.360 55.300 55.803 -0.239 0.000 0.886 127 Q CB 0.891 29.391 28.738 -0.397 0.000 1.227 127 Q HN 0.227 nan 8.270 nan 0.000 0.457 128 K N 0.664 120.917 120.400 -0.244 0.000 2.228 128 K HA -0.033 4.286 4.320 -0.001 0.000 0.202 128 K C 1.745 178.129 176.600 -0.361 0.000 1.051 128 K CA 0.851 56.961 56.287 -0.296 0.000 0.960 128 K CB 0.029 32.390 32.500 -0.231 0.000 0.743 128 K HN 0.657 nan 8.250 nan 0.000 0.458 129 A N 2.211 124.841 122.820 -0.316 0.000 2.024 129 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 129 A C 2.038 179.407 177.584 -0.358 0.000 1.164 129 A CA 1.224 53.071 52.037 -0.316 0.000 0.643 129 A CB -0.704 18.156 19.000 -0.233 0.000 0.806 129 A HN 0.467 nan 8.150 nan 0.000 0.451 130 I N -3.199 117.164 120.570 -0.346 0.000 3.793 130 I HA 0.288 4.458 4.170 -0.001 0.000 0.315 130 I C -0.212 175.800 176.117 -0.176 0.000 1.275 130 I CA -0.139 61.035 61.300 -0.210 0.000 1.214 130 I CB -0.098 37.624 38.000 -0.462 0.000 1.018 130 I HN -0.011 nan 8.210 nan 0.000 0.439 131 L N 2.128 123.080 121.223 -0.451 0.000 2.260 131 L HA 0.462 4.801 4.340 -0.001 0.000 0.289 131 L C -0.945 175.625 176.870 -0.500 0.000 1.057 131 L CA -0.180 54.397 54.840 -0.439 0.000 0.811 131 L CB 0.573 42.111 42.059 -0.867 0.000 1.184 131 L HN 0.024 nan 8.230 nan 0.000 0.429 132 F N 3.373 123.382 119.950 0.098 0.000 2.561 132 F HA 0.631 5.158 4.527 -0.001 0.000 0.321 132 F C -0.150 175.832 175.800 0.304 0.000 1.065 132 F CA -0.678 57.439 58.000 0.196 0.000 0.934 132 F CB 1.910 41.059 39.000 0.249 0.000 1.215 132 F HN 0.173 nan 8.300 nan 0.000 0.471 133 L N 4.075 125.603 121.223 0.508 0.000 2.376 133 L HA 0.463 4.802 4.340 -0.001 0.000 0.275 133 L C -2.545 174.524 176.870 0.333 0.000 0.987 133 L CA -2.000 53.049 54.840 0.348 0.000 0.828 133 L CB 2.349 44.594 42.059 0.310 0.000 1.249 133 L HN 0.283 nan 8.230 nan 0.000 0.409 134 P HA 0.253 nan 4.420 nan 0.000 0.282 134 P C -1.120 176.264 177.300 0.140 0.000 1.274 134 P CA -0.079 63.137 63.100 0.193 0.000 0.770 134 P CB 0.964 32.755 31.700 0.151 0.000 0.867 135 L N 5.669 126.981 121.223 0.150 0.000 2.330 135 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 135 L C -2.296 174.601 176.870 0.044 0.000 1.013 135 L CA -3.003 51.891 54.840 0.091 0.000 0.816 135 L CB 1.825 43.954 42.059 0.117 0.000 1.287 135 L HN 0.102 nan 8.230 nan 0.000 0.435 136 P HA 0.057 nan 4.420 nan 0.000 0.272 136 P C -0.440 176.841 177.300 -0.033 0.000 1.223 136 P CA -0.347 62.749 63.100 -0.007 0.000 0.784 136 P CB 0.688 32.382 31.700 -0.011 0.000 0.923 137 V N 0.000 119.889 119.914 -0.042 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.258 62.300 -0.071 0.000 1.235 137 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556