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 3ise_1_F DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.883 174.900 -0.029 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 4 D N 1.804 122.201 120.400 -0.005 0.000 2.531 4 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 4 D C 1.348 177.663 176.300 0.026 0.000 1.144 4 D CA 0.234 54.247 54.000 0.022 0.000 0.869 4 D CB 1.087 41.924 40.800 0.062 0.000 1.160 4 D HN 0.496 nan 8.370 nan 0.000 0.484 5 K N 3.698 124.106 120.400 0.013 0.000 2.097 5 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 5 K C 1.582 178.166 176.600 -0.026 0.000 1.049 5 K CA 1.093 57.374 56.287 -0.009 0.000 0.933 5 K CB 0.188 32.678 32.500 -0.016 0.000 0.717 5 K HN 0.312 nan 8.250 nan 0.000 0.442 6 K N 0.019 120.405 120.400 -0.023 0.000 2.217 6 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 6 K C 1.894 178.410 176.600 -0.139 0.000 1.051 6 K CA 0.654 56.850 56.287 -0.151 0.000 0.952 6 K CB 0.192 32.533 32.500 -0.265 0.000 0.736 6 K HN -0.044 nan 8.250 nan 0.000 0.453 7 V N 1.679 121.604 119.914 0.019 0.000 2.295 7 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 7 V C 2.058 178.190 176.094 0.064 0.000 1.049 7 V CA 1.718 64.081 62.300 0.104 0.000 1.024 7 V CB -0.327 31.575 31.823 0.132 0.000 0.648 7 V HN 0.293 nan 8.190 nan 0.000 0.447 8 I N -0.646 119.937 120.570 0.022 0.000 2.286 8 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 8 I C 2.626 178.735 176.117 -0.012 0.000 1.115 8 I CA 1.528 62.834 61.300 0.009 0.000 1.392 8 I CB -0.388 37.608 38.000 -0.007 0.000 1.065 8 I HN 0.366 nan 8.210 nan 0.000 0.418 9 Q N -0.187 119.578 119.800 -0.058 0.000 2.096 9 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 9 Q C 2.297 178.229 176.000 -0.112 0.000 0.982 9 Q CA 1.451 57.186 55.803 -0.113 0.000 0.850 9 Q CB -0.049 28.573 28.738 -0.194 0.000 0.901 9 Q HN 0.549 nan 8.270 nan 0.000 0.422 10 H N -0.039 118.979 119.070 -0.087 0.000 2.326 10 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 10 H C 2.188 177.497 175.328 -0.031 0.000 1.081 10 H CA 1.321 57.329 56.048 -0.066 0.000 1.334 10 H CB -0.135 29.582 29.762 -0.075 0.000 1.385 10 H HN 0.234 nan 8.280 nan 0.000 0.504 11 L N 0.594 121.888 121.223 0.118 0.000 1.971 11 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 11 L C 2.418 179.312 176.870 0.040 0.000 1.072 11 L CA 1.260 56.141 54.840 0.067 0.000 0.758 11 L CB -0.623 41.469 42.059 0.056 0.000 0.889 11 L HN 0.254 nan 8.230 nan 0.000 0.433 12 N N 0.188 118.900 118.700 0.019 0.000 2.258 12 N HA -0.224 4.516 4.740 -0.000 0.000 0.187 12 N C 1.792 177.301 175.510 -0.002 0.000 1.012 12 N CA 1.333 54.384 53.050 0.002 0.000 0.870 12 N CB -0.065 38.414 38.487 -0.014 0.000 0.977 12 N HN 0.358 nan 8.380 nan 0.000 0.434 13 K N 0.610 121.009 120.400 -0.001 0.000 2.007 13 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 13 K C 1.912 178.523 176.600 0.018 0.000 1.047 13 K CA 0.691 56.977 56.287 -0.002 0.000 0.937 13 K CB 0.034 32.527 32.500 -0.012 0.000 0.718 13 K HN -0.063 nan 8.250 nan 0.000 0.438 14 I N 2.036 122.629 120.570 0.039 0.000 2.151 14 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 14 I C 2.415 178.548 176.117 0.025 0.000 1.080 14 I CA 0.998 62.319 61.300 0.036 0.000 1.339 14 I CB -1.419 36.604 38.000 0.038 0.000 1.039 14 I HN 0.330 nan 8.210 nan 0.000 0.409 15 L N 1.788 123.025 121.223 0.022 0.000 2.013 15 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 15 L C 2.448 179.321 176.870 0.004 0.000 1.073 15 L CA 2.409 57.259 54.840 0.016 0.000 0.753 15 L CB -1.571 40.496 42.059 0.013 0.000 0.890 15 L HN 0.238 nan 8.230 nan 0.000 0.432 16 G N -0.443 108.356 108.800 -0.001 0.000 2.476 16 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.218 16 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.218 16 G C 1.493 176.385 174.900 -0.012 0.000 1.164 16 G CA 0.964 46.058 45.100 -0.011 0.000 0.768 16 G HN 0.504 nan 8.290 nan 0.000 0.560 17 N N 0.760 119.459 118.700 -0.000 0.000 2.069 17 N HA -0.090 4.650 4.740 -0.000 0.000 0.191 17 N C 2.173 177.677 175.510 -0.009 0.000 1.031 17 N CA 1.212 54.263 53.050 0.002 0.000 0.852 17 N CB -0.310 38.190 38.487 0.022 0.000 1.018 17 N HN 0.299 nan 8.380 nan 0.000 0.423 18 E N 0.892 121.097 120.200 0.008 0.000 2.118 18 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 18 E C 2.247 178.822 176.600 -0.042 0.000 0.992 18 E CA 0.452 56.857 56.400 0.009 0.000 0.804 18 E CB -0.313 29.420 29.700 0.055 0.000 0.741 18 E HN 0.420 nan 8.360 nan 0.000 0.458 19 L N 0.336 121.536 121.223 -0.040 0.000 2.141 19 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 19 L C 2.494 179.314 176.870 -0.084 0.000 1.094 19 L CA 0.629 55.435 54.840 -0.057 0.000 0.763 19 L CB -0.378 41.654 42.059 -0.044 0.000 0.908 19 L HN 0.089 nan 8.230 nan 0.000 0.437 20 I N 0.072 120.591 120.570 -0.084 0.000 2.142 20 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 20 I C 2.871 178.865 176.117 -0.205 0.000 1.078 20 I CA 1.260 62.494 61.300 -0.109 0.000 1.343 20 I CB -0.524 37.429 38.000 -0.079 0.000 1.046 20 I HN 0.184 nan 8.210 nan 0.000 0.405 21 A N 1.230 123.883 122.820 -0.279 0.000 1.892 21 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 21 A C 2.328 179.532 177.584 -0.633 0.000 1.188 21 A CA 1.747 53.385 52.037 -0.665 0.000 0.631 21 A CB -1.002 17.687 19.000 -0.518 0.000 0.822 21 A HN 0.400 nan 8.150 nan 0.000 0.447 22 I N -0.146 120.257 120.570 -0.278 0.000 2.113 22 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 22 I C 2.198 178.278 176.117 -0.062 0.000 1.064 22 I CA 1.967 63.188 61.300 -0.131 0.000 1.320 22 I CB -0.576 37.367 38.000 -0.095 0.000 1.028 22 I HN 0.350 nan 8.210 nan 0.000 0.406 23 N N 0.181 118.825 118.700 -0.094 0.000 2.216 23 N HA -0.182 4.558 4.740 -0.000 0.000 0.183 23 N C 1.721 177.206 175.510 -0.042 0.000 1.017 23 N CA 0.816 53.839 53.050 -0.044 0.000 0.861 23 N CB -0.311 38.132 38.487 -0.073 0.000 0.986 23 N HN 0.387 nan 8.380 nan 0.000 0.428 24 Q N -0.502 119.213 119.800 -0.141 0.000 2.030 24 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 24 Q C 1.210 177.168 176.000 -0.070 0.000 0.986 24 Q CA 1.443 57.125 55.803 -0.201 0.000 0.843 24 Q CB -0.104 28.521 28.738 -0.188 0.000 0.904 24 Q HN 0.369 nan 8.270 nan 0.000 0.420 25 Y N -0.772 119.542 120.300 0.023 0.000 2.242 25 Y HA -0.156 4.393 4.550 -0.000 0.000 0.291 25 Y C 1.976 177.963 175.900 0.144 0.000 1.137 25 Y CA 0.447 58.638 58.100 0.152 0.000 1.181 25 Y CB -0.959 37.613 38.460 0.187 0.000 0.989 25 Y HN 0.214 nan 8.280 nan 0.000 0.527 26 F N -0.105 119.938 119.950 0.155 0.000 2.146 26 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 26 F C 2.238 178.084 175.800 0.077 0.000 1.096 26 F CA 0.981 59.051 58.000 0.116 0.000 1.275 26 F CB -0.340 38.689 39.000 0.049 0.000 1.008 26 F HN 0.044 nan 8.300 nan 0.000 0.480 27 L N -0.349 120.974 121.223 0.168 0.000 2.093 27 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 27 L C 2.197 179.045 176.870 -0.037 0.000 1.085 27 L CA 1.954 56.818 54.840 0.041 0.000 0.755 27 L CB -1.132 40.902 42.059 -0.042 0.000 0.904 27 L HN 0.211 nan 8.230 nan 0.000 0.435 28 H N -1.673 117.357 119.070 -0.067 0.000 2.321 28 H HA -0.155 4.401 4.556 -0.000 0.000 0.300 28 H C 2.436 177.646 175.328 -0.197 0.000 1.087 28 H CA 1.220 57.104 56.048 -0.274 0.000 1.319 28 H CB 0.010 29.654 29.762 -0.197 0.000 1.379 28 H HN 0.465 nan 8.280 nan 0.000 0.501 29 S N 0.504 116.301 115.700 0.163 0.000 2.368 29 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 29 S C 2.171 176.782 174.600 0.017 0.000 1.044 29 S CA 1.606 59.907 58.200 0.169 0.000 1.062 29 S CB -0.040 63.158 63.200 -0.003 0.000 0.931 29 S HN 0.222 nan 8.310 nan 0.000 0.440 30 R N 0.448 120.867 120.500 -0.135 0.000 2.189 30 R HA 0.258 4.598 4.340 -0.000 0.000 0.218 30 R C 2.323 178.507 176.300 -0.195 0.000 1.074 30 R CA 1.136 57.153 56.100 -0.139 0.000 0.991 30 R CB -0.569 29.669 30.300 -0.103 0.000 0.883 30 R HN 0.546 nan 8.270 nan 0.000 0.457 31 M N -1.767 117.644 119.600 -0.315 0.000 2.099 31 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 31 M C 1.420 177.286 176.300 -0.725 0.000 1.067 31 M CA 1.352 56.247 55.300 -0.676 0.000 1.124 31 M CB -0.282 31.813 32.600 -0.841 0.000 1.353 31 M HN 0.167 nan 8.290 nan 0.000 0.410 32 W N 1.428 122.528 121.300 -0.333 0.000 2.358 32 W HA -0.126 4.534 4.660 -0.000 0.000 0.303 32 W C 1.995 178.500 176.519 -0.023 0.000 1.208 32 W CA 1.335 58.632 57.345 -0.079 0.000 1.274 32 W CB -1.376 28.112 29.460 0.046 0.000 1.138 32 W HN 0.430 nan 8.180 nan 0.000 0.515 33 N N 0.177 118.967 118.700 0.151 0.000 2.120 33 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 33 N C 1.302 176.848 175.510 0.059 0.000 1.024 33 N CA 1.526 54.630 53.050 0.089 0.000 0.852 33 N CB -0.592 37.907 38.487 0.022 0.000 1.003 33 N HN -0.024 nan 8.380 nan 0.000 0.424 34 D N 0.163 120.538 120.400 -0.042 0.000 2.190 34 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 34 D C 1.067 177.439 176.300 0.120 0.000 0.992 34 D CA 1.036 55.014 54.000 -0.037 0.000 0.854 34 D CB 0.021 40.711 40.800 -0.184 0.000 0.936 34 D HN 0.330 nan 8.370 nan 0.000 0.462 35 W N -0.296 121.066 121.300 0.103 0.000 3.003 35 W HA 0.393 5.053 4.660 -0.000 0.000 0.257 35 W C 1.731 178.307 176.519 0.096 0.000 1.308 35 W CA 0.973 58.380 57.345 0.103 0.000 1.529 35 W CB -0.279 29.265 29.460 0.140 0.000 1.115 35 W HN 0.251 nan 8.180 nan 0.000 0.659 36 G N 0.108 109.086 108.800 0.296 0.000 2.163 36 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.213 36 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.213 36 G C 0.051 175.048 174.900 0.161 0.000 0.991 36 G CA -0.342 44.872 45.100 0.191 0.000 0.653 36 G HN 0.127 nan 8.290 nan 0.000 0.518 37 L N 0.940 122.297 121.223 0.223 0.000 2.512 37 L HA 0.368 4.708 4.340 -0.000 0.000 0.247 37 L C 1.690 178.620 176.870 0.101 0.000 1.204 37 L CA -0.452 54.474 54.840 0.142 0.000 1.153 37 L CB 0.499 42.676 42.059 0.198 0.000 1.415 37 L HN 0.097 nan 8.230 nan 0.000 0.406 38 K N 0.251 120.699 120.400 0.079 0.000 2.217 38 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 38 K C 2.053 178.682 176.600 0.048 0.000 1.051 38 K CA 0.650 56.980 56.287 0.072 0.000 0.952 38 K CB 0.150 32.692 32.500 0.070 0.000 0.736 38 K HN 0.365 nan 8.250 nan 0.000 0.453 39 R N 0.952 121.466 120.500 0.022 0.000 2.090 39 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 39 R C 2.093 178.425 176.300 0.053 0.000 1.110 39 R CA 0.893 57.007 56.100 0.023 0.000 0.973 39 R CB -0.050 30.218 30.300 -0.054 0.000 0.869 39 R HN 0.160 nan 8.270 nan 0.000 0.440 40 L N -0.763 120.419 121.223 -0.067 0.000 2.072 40 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 40 L C 2.501 179.323 176.870 -0.081 0.000 1.079 40 L CA 1.193 55.839 54.840 -0.325 0.000 0.752 40 L CB -0.604 40.786 42.059 -1.114 0.000 0.906 40 L HN 0.363 nan 8.230 nan 0.000 0.436 41 G N -0.309 108.539 108.800 0.080 0.000 2.469 41 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 41 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 41 G C 1.708 176.721 174.900 0.189 0.000 1.150 41 G CA 0.914 46.157 45.100 0.238 0.000 0.763 41 G HN 0.480 nan 8.290 nan 0.000 0.561 42 A N -0.010 122.894 122.820 0.141 0.000 1.929 42 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 42 A C 2.065 179.810 177.584 0.269 0.000 1.176 42 A CA 1.908 54.053 52.037 0.180 0.000 0.628 42 A CB -0.647 18.416 19.000 0.106 0.000 0.816 42 A HN 0.564 nan 8.150 nan 0.000 0.444 43 H N -0.722 118.395 119.070 0.078 0.000 2.389 43 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 43 H C 2.010 177.361 175.328 0.039 0.000 1.081 43 H CA 1.856 57.893 56.048 -0.018 0.000 1.345 43 H CB 0.065 29.757 29.762 -0.117 0.000 1.393 43 H HN 0.466 nan 8.280 nan 0.000 0.520 44 E N -0.429 119.922 120.200 0.252 0.000 2.152 44 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 44 E C 1.904 178.617 176.600 0.189 0.000 0.983 44 E CA 1.090 57.653 56.400 0.272 0.000 0.818 44 E CB -0.549 29.479 29.700 0.546 0.000 0.758 44 E HN 0.653 nan 8.360 nan 0.000 0.467 45 Y N -0.095 120.239 120.300 0.056 0.000 2.207 45 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 45 Y C 1.843 177.709 175.900 -0.057 0.000 1.156 45 Y CA 2.372 60.448 58.100 -0.039 0.000 1.182 45 Y CB -0.346 38.064 38.460 -0.083 0.000 0.979 45 Y HN 0.220 nan 8.280 nan 0.000 0.521 46 H N -0.242 118.751 119.070 -0.129 0.000 2.395 46 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 46 H C 2.123 177.261 175.328 -0.316 0.000 1.070 46 H CA 1.534 57.422 56.048 -0.267 0.000 1.356 46 H CB 0.019 29.623 29.762 -0.263 0.000 1.401 46 H HN 0.277 nan 8.280 nan 0.000 0.524 47 E N 0.003 120.065 120.200 -0.230 0.000 2.085 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 47 E C 2.390 178.982 176.600 -0.013 0.000 0.994 47 E CA 1.149 57.392 56.400 -0.263 0.000 0.801 47 E CB -0.461 28.980 29.700 -0.431 0.000 0.743 47 E HN 0.307 nan 8.360 nan 0.000 0.453 48 S N 0.341 116.073 115.700 0.053 0.000 2.348 48 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 48 S C 2.018 176.568 174.600 -0.084 0.000 1.033 48 S CA 0.895 59.159 58.200 0.107 0.000 1.010 48 S CB -0.119 63.180 63.200 0.164 0.000 0.891 48 S HN 0.105 nan 8.310 nan 0.000 0.442 49 I N 2.191 122.596 120.570 -0.275 0.000 2.145 49 I HA -0.199 3.971 4.170 -0.000 0.000 0.244 49 I C 2.136 178.110 176.117 -0.238 0.000 1.075 49 I CA 1.724 62.843 61.300 -0.303 0.000 1.332 49 I CB -1.785 35.945 38.000 -0.451 0.000 1.033 49 I HN 0.320 nan 8.210 nan 0.000 0.410 50 D N 0.761 121.013 120.400 -0.248 0.000 2.133 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 50 D C 2.199 178.193 176.300 -0.510 0.000 0.997 50 D CA 1.078 54.866 54.000 -0.353 0.000 0.840 50 D CB -0.105 40.517 40.800 -0.297 0.000 0.947 50 D HN 0.361 nan 8.370 nan 0.000 0.452 51 E N -0.153 119.913 120.200 -0.222 0.000 2.106 51 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 51 E C 2.238 178.796 176.600 -0.070 0.000 0.984 51 E CA 0.485 56.841 56.400 -0.073 0.000 0.806 51 E CB -0.247 29.477 29.700 0.040 0.000 0.750 51 E HN 0.452 nan 8.360 nan 0.000 0.458 52 M N 0.426 119.964 119.600 -0.104 0.000 2.213 52 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 52 M C 2.108 178.362 176.300 -0.076 0.000 1.062 52 M CA 1.351 56.601 55.300 -0.084 0.000 1.105 52 M CB -0.224 32.314 32.600 -0.103 0.000 1.385 52 M HN -0.063 nan 8.290 nan 0.000 0.417 53 K N -0.634 119.685 120.400 -0.135 0.000 2.116 53 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 53 K C 1.670 178.276 176.600 0.011 0.000 1.052 53 K CA 0.964 57.194 56.287 -0.095 0.000 0.952 53 K CB -0.155 32.253 32.500 -0.153 0.000 0.729 53 K HN 0.511 nan 8.250 nan 0.000 0.446 54 H N -0.165 118.902 119.070 -0.005 0.000 2.387 54 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 54 H C 2.036 177.366 175.328 0.002 0.000 1.099 54 H CA 0.826 56.878 56.048 0.006 0.000 1.315 54 H CB 0.106 29.878 29.762 0.017 0.000 1.380 54 H HN 0.245 nan 8.280 nan 0.000 0.513 55 A N 0.694 123.582 122.820 0.113 0.000 1.929 55 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 55 A C 1.947 179.554 177.584 0.038 0.000 1.176 55 A CA 1.579 53.650 52.037 0.057 0.000 0.628 55 A CB -0.211 18.800 19.000 0.020 0.000 0.816 55 A HN 0.353 nan 8.150 nan 0.000 0.444 56 D N -0.067 120.349 120.400 0.028 0.000 2.104 56 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 56 D C 1.906 178.226 176.300 0.032 0.000 0.994 56 D CA 1.367 55.378 54.000 0.018 0.000 0.830 56 D CB -0.033 40.770 40.800 0.004 0.000 0.959 56 D HN 0.281 nan 8.370 nan 0.000 0.452 57 K N -0.204 120.226 120.400 0.050 0.000 2.148 57 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 57 K C 2.350 178.978 176.600 0.047 0.000 1.050 57 K CA 0.363 56.678 56.287 0.048 0.000 0.942 57 K CB -0.143 32.395 32.500 0.064 0.000 0.724 57 K HN 0.314 nan 8.250 nan 0.000 0.446 58 L N 0.709 121.962 121.223 0.051 0.000 2.056 58 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 58 L C 2.408 179.305 176.870 0.045 0.000 1.078 58 L CA 0.908 55.776 54.840 0.046 0.000 0.749 58 L CB -0.403 41.681 42.059 0.042 0.000 0.901 58 L HN 0.091 nan 8.230 nan 0.000 0.433 59 I N -0.088 120.504 120.570 0.037 0.000 2.163 59 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 59 I C 2.407 178.552 176.117 0.047 0.000 1.085 59 I CA 1.548 62.868 61.300 0.033 0.000 1.347 59 I CB -0.386 37.627 38.000 0.021 0.000 1.044 59 I HN 0.310 nan 8.210 nan 0.000 0.408 60 E N 0.218 120.446 120.200 0.047 0.000 2.153 60 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 60 E C 2.209 178.870 176.600 0.102 0.000 0.988 60 E CA 0.961 57.396 56.400 0.058 0.000 0.811 60 E CB -0.069 29.650 29.700 0.032 0.000 0.746 60 E HN 0.223 nan 8.360 nan 0.000 0.466 61 R N 1.192 121.752 120.500 0.099 0.000 2.062 61 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 61 R C 1.972 178.370 176.300 0.163 0.000 1.128 61 R CA 1.134 57.325 56.100 0.152 0.000 0.960 61 R CB -0.520 29.843 30.300 0.105 0.000 0.855 61 R HN 0.136 nan 8.270 nan 0.000 0.432 62 I N 0.279 120.907 120.570 0.097 0.000 2.099 62 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 62 I C 1.783 177.934 176.117 0.058 0.000 1.066 62 I CA 0.975 62.313 61.300 0.064 0.000 1.324 62 I CB -0.410 37.614 38.000 0.040 0.000 1.037 62 I HN 0.139 nan 8.210 nan 0.000 0.401 63 L N 0.178 121.441 121.223 0.067 0.000 2.051 63 L HA -0.277 4.062 4.340 -0.000 0.000 0.214 63 L C 2.370 179.294 176.870 0.091 0.000 1.076 63 L CA 1.966 56.845 54.840 0.064 0.000 0.758 63 L CB -1.362 40.738 42.059 0.070 0.000 0.890 63 L HN 0.260 nan 8.230 nan 0.000 0.433 64 F N -0.320 119.635 119.950 0.007 0.000 2.186 64 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 64 F C 1.931 177.737 175.800 0.009 0.000 1.090 64 F CA 1.250 59.255 58.000 0.009 0.000 1.307 64 F CB -0.258 38.749 39.000 0.012 0.000 1.019 64 F HN -0.008 nan 8.300 nan 0.000 0.489 65 L N 0.545 121.647 121.223 -0.202 0.000 2.627 65 L HA 0.075 4.415 4.340 -0.000 0.000 0.232 65 L C 0.249 177.010 176.870 -0.182 0.000 1.150 65 L CA 0.353 55.020 54.840 -0.289 0.000 0.917 65 L CB -0.974 41.036 42.059 -0.083 0.000 1.104 65 L HN 0.169 nan 8.230 nan 0.000 0.445 66 E N 0.409 120.524 120.200 -0.142 0.000 2.271 66 E HA -0.171 4.179 4.350 -0.000 0.000 0.223 66 E C 0.452 177.018 176.600 -0.057 0.000 1.223 66 E CA 0.273 56.618 56.400 -0.090 0.000 0.704 66 E CB -0.999 28.632 29.700 -0.114 0.000 1.194 66 E HN 0.638 nan 8.360 nan 0.000 0.375 67 G N -0.261 108.518 108.800 -0.034 0.000 3.075 67 G HA2 0.758 4.718 3.960 -0.000 0.000 0.253 67 G HA3 0.758 4.718 3.960 -0.000 0.000 0.253 67 G C -0.761 174.132 174.900 -0.013 0.000 1.353 67 G CA -0.909 44.177 45.100 -0.022 0.000 1.051 67 G HN 0.064 nan 8.290 nan 0.000 0.553 68 L N 1.324 122.540 121.223 -0.012 0.000 2.345 68 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 68 L C -2.345 174.521 176.870 -0.006 0.000 0.999 68 L CA -1.541 53.294 54.840 -0.009 0.000 0.849 68 L CB 2.346 44.398 42.059 -0.013 0.000 1.220 68 L HN 0.223 nan 8.230 nan 0.000 0.422 69 P HA -0.003 nan 4.420 nan 0.000 0.263 69 P C -0.726 176.570 177.300 -0.007 0.000 1.195 69 P CA -0.017 63.083 63.100 0.000 0.000 0.762 69 P CB 0.388 32.091 31.700 0.005 0.000 0.799 70 N N 3.524 122.219 118.700 -0.009 0.000 2.589 70 N HA 0.130 4.870 4.740 -0.000 0.000 0.232 70 N C -0.124 175.377 175.510 -0.015 0.000 1.015 70 N CA -0.155 52.887 53.050 -0.014 0.000 0.931 70 N CB -0.110 38.366 38.487 -0.017 0.000 1.150 70 N HN 0.125 nan 8.380 nan 0.000 0.512 71 L N 2.361 123.575 121.223 -0.017 0.000 2.607 71 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 71 L C 1.944 178.800 176.870 -0.024 0.000 1.123 71 L CA 0.259 55.087 54.840 -0.021 0.000 0.890 71 L CB 0.032 42.078 42.059 -0.022 0.000 1.103 71 L HN 0.506 nan 8.230 nan 0.000 0.468 72 Q N 0.064 119.851 119.800 -0.022 0.000 2.061 72 Q HA -0.003 4.337 4.340 -0.000 0.000 0.195 72 Q C 0.024 176.010 176.000 -0.024 0.000 0.967 72 Q CA 1.160 56.950 55.803 -0.022 0.000 0.829 72 Q CB 0.311 29.037 28.738 -0.020 0.000 0.900 72 Q HN 0.278 nan 8.270 nan 0.000 0.450 73 D N 1.014 121.400 120.400 -0.023 0.000 2.317 73 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 73 D C -0.896 175.389 176.300 -0.025 0.000 1.174 73 D CA -0.095 53.891 54.000 -0.023 0.000 0.866 73 D CB 1.107 41.894 40.800 -0.022 0.000 1.127 73 D HN 0.155 nan 8.370 nan 0.000 0.467 74 L N 2.550 123.757 121.223 -0.027 0.000 2.342 74 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 74 L C 0.537 177.390 176.870 -0.028 0.000 0.997 74 L CA -0.364 54.457 54.840 -0.031 0.000 0.838 74 L CB 1.504 43.541 42.059 -0.036 0.000 1.224 74 L HN 0.370 nan 8.230 nan 0.000 0.416 75 G N 2.888 111.672 108.800 -0.027 0.000 2.529 75 G HA2 0.086 4.046 3.960 -0.000 0.000 0.277 75 G HA3 0.086 4.046 3.960 -0.000 0.000 0.277 75 G C -0.669 174.218 174.900 -0.023 0.000 1.383 75 G CA -0.612 44.475 45.100 -0.022 0.000 1.050 75 G HN 0.699 nan 8.290 nan 0.000 0.526 76 K N -0.447 119.944 120.400 -0.016 0.000 2.349 76 K HA 0.260 4.580 4.320 -0.000 0.000 0.288 76 K C -0.288 176.301 176.600 -0.019 0.000 1.058 76 K CA -0.390 55.889 56.287 -0.014 0.000 0.953 76 K CB 0.216 32.714 32.500 -0.004 0.000 0.997 76 K HN 0.051 nan 8.250 nan 0.000 0.477 77 L N 5.787 126.993 121.223 -0.028 0.000 2.462 77 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 77 L C -0.177 176.684 176.870 -0.015 0.000 1.166 77 L CA 0.473 55.289 54.840 -0.040 0.000 0.880 77 L CB 0.232 42.255 42.059 -0.060 0.000 1.142 77 L HN 0.589 nan 8.230 nan 0.000 0.473 78 L N 5.531 126.758 121.223 0.006 0.000 2.315 78 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 78 L C -0.316 176.608 176.870 0.090 0.000 1.088 78 L CA -0.290 54.581 54.840 0.053 0.000 0.899 78 L CB 0.142 42.252 42.059 0.085 0.000 1.277 78 L HN 0.361 nan 8.230 nan 0.000 0.431 79 I N 2.145 122.762 120.570 0.079 0.000 2.359 79 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 79 I C 0.934 177.170 176.117 0.197 0.000 0.987 79 I CA -0.058 61.332 61.300 0.150 0.000 1.225 79 I CB 1.385 39.410 38.000 0.043 0.000 1.366 79 I HN 0.420 nan 8.210 nan 0.000 0.466 80 G N 4.765 113.727 108.800 0.271 0.000 2.522 80 G HA2 0.456 4.416 3.960 -0.000 0.000 0.304 80 G HA3 0.456 4.416 3.960 -0.000 0.000 0.304 80 G C 0.477 175.437 174.900 0.100 0.000 1.210 80 G CA -0.313 44.852 45.100 0.109 0.000 0.960 80 G HN 0.732 nan 8.290 nan 0.000 0.497 81 E N -1.205 119.055 120.200 0.100 0.000 2.498 81 E HA 0.094 4.444 4.350 -0.000 0.000 0.203 81 E C -0.123 176.596 176.600 0.199 0.000 1.013 81 E CA -0.220 56.273 56.400 0.154 0.000 0.927 81 E CB 0.207 29.971 29.700 0.105 0.000 1.012 81 E HN 0.481 nan 8.360 nan 0.000 0.482 82 N N -0.656 118.126 118.700 0.135 0.000 2.708 82 N HA 0.082 4.822 4.740 -0.000 0.000 0.257 82 N C 0.364 175.970 175.510 0.159 0.000 1.373 82 N CA -0.448 52.671 53.050 0.115 0.000 0.843 82 N CB 1.018 39.498 38.487 -0.012 0.000 1.503 82 N HN -0.281 nan 8.380 nan 0.000 0.504 83 T N -0.218 114.513 114.554 0.296 0.000 2.620 83 T HA -0.341 4.009 4.350 -0.000 0.000 0.267 83 T C 1.371 176.237 174.700 0.277 0.000 1.044 83 T CA 2.429 64.837 62.100 0.513 0.000 1.161 83 T CB -0.401 68.767 68.868 0.500 0.000 0.862 83 T HN 0.706 nan 8.240 nan 0.000 0.438 84 Q N 0.663 120.538 119.800 0.124 0.000 2.020 84 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 84 Q C 2.345 178.363 176.000 0.030 0.000 0.982 84 Q CA 1.710 57.534 55.803 0.035 0.000 0.838 84 Q CB -0.138 28.596 28.738 -0.006 0.000 0.899 84 Q HN 0.604 nan 8.270 nan 0.000 0.423 85 E N -0.276 119.942 120.200 0.031 0.000 2.118 85 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 85 E C 2.004 178.610 176.600 0.011 0.000 0.992 85 E CA 1.625 58.040 56.400 0.025 0.000 0.804 85 E CB -0.051 29.669 29.700 0.033 0.000 0.741 85 E HN 0.431 nan 8.360 nan 0.000 0.458 86 M N -0.043 119.528 119.600 -0.049 0.000 2.117 86 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 86 M C 2.163 178.412 176.300 -0.085 0.000 1.065 86 M CA 1.304 56.423 55.300 -0.301 0.000 1.114 86 M CB -0.118 32.041 32.600 -0.734 0.000 1.361 86 M HN 0.130 nan 8.290 nan 0.000 0.408 87 L N -0.653 120.617 121.223 0.077 0.000 2.056 87 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 87 L C 2.638 179.534 176.870 0.044 0.000 1.078 87 L CA 1.175 56.073 54.840 0.097 0.000 0.749 87 L CB -0.533 41.545 42.059 0.033 0.000 0.901 87 L HN 0.295 nan 8.230 nan 0.000 0.433 88 Q N -0.532 119.284 119.800 0.027 0.000 2.119 88 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 88 Q C 2.346 178.383 176.000 0.061 0.000 0.972 88 Q CA 1.907 57.724 55.803 0.023 0.000 0.847 88 Q CB -0.428 28.317 28.738 0.012 0.000 0.903 88 Q HN 0.481 nan 8.270 nan 0.000 0.433 89 C N 0.875 120.234 119.300 0.098 0.000 2.413 89 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 89 C C 2.115 177.224 174.990 0.198 0.000 1.236 89 C CA 1.061 60.172 59.018 0.156 0.000 1.735 89 C CB -1.017 26.869 27.740 0.243 0.000 2.031 89 C HN 0.598 nan 8.230 nan 0.000 0.474 90 D N 0.420 120.964 120.400 0.239 0.000 2.097 90 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 90 D C 1.911 178.276 176.300 0.109 0.000 0.989 90 D CA 0.831 54.993 54.000 0.271 0.000 0.827 90 D CB -0.684 40.227 40.800 0.184 0.000 0.966 90 D HN 0.290 nan 8.370 nan 0.000 0.456 91 L N 1.503 122.743 121.223 0.028 0.000 1.989 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 91 L C 1.547 178.438 176.870 0.035 0.000 1.071 91 L CA 1.773 56.608 54.840 -0.010 0.000 0.749 91 L CB -0.977 41.068 42.059 -0.025 0.000 0.890 91 L HN -0.071 nan 8.230 nan 0.000 0.431 92 N N -0.306 118.427 118.700 0.055 0.000 2.104 92 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 92 N C 1.830 177.385 175.510 0.074 0.000 1.024 92 N CA 1.724 54.809 53.050 0.057 0.000 0.853 92 N CB -0.620 37.902 38.487 0.058 0.000 1.008 92 N HN 0.363 nan 8.380 nan 0.000 0.424 93 L N 1.739 123.028 121.223 0.110 0.000 2.141 93 L HA -0.053 4.286 4.340 -0.000 0.000 0.209 93 L C 1.879 178.822 176.870 0.121 0.000 1.094 93 L CA 1.650 56.561 54.840 0.118 0.000 0.763 93 L CB -0.332 41.826 42.059 0.165 0.000 0.908 93 L HN 0.043 nan 8.230 nan 0.000 0.437 94 E N -0.450 119.829 120.200 0.132 0.000 2.152 94 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 94 E C 2.290 178.940 176.600 0.083 0.000 0.983 94 E CA 1.054 57.530 56.400 0.126 0.000 0.818 94 E CB -0.193 29.566 29.700 0.098 0.000 0.758 94 E HN 0.521 nan 8.360 nan 0.000 0.467 95 L N 0.861 122.120 121.223 0.061 0.000 2.093 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 95 L C 2.549 179.447 176.870 0.047 0.000 1.085 95 L CA 1.158 56.027 54.840 0.047 0.000 0.755 95 L CB -0.323 41.757 42.059 0.035 0.000 0.904 95 L HN 0.038 nan 8.230 nan 0.000 0.435 96 K N 0.791 121.222 120.400 0.050 0.000 2.057 96 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 96 K C 2.006 178.636 176.600 0.050 0.000 1.050 96 K CA 1.582 57.896 56.287 0.046 0.000 0.935 96 K CB -0.328 32.198 32.500 0.043 0.000 0.715 96 K HN 0.171 nan 8.250 nan 0.000 0.439 97 A N -0.330 122.527 122.820 0.062 0.000 1.972 97 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 97 A C 2.337 179.954 177.584 0.055 0.000 1.169 97 A CA 2.172 54.246 52.037 0.063 0.000 0.635 97 A CB -1.089 17.962 19.000 0.085 0.000 0.810 97 A HN 0.461 nan 8.150 nan 0.000 0.446 98 T N -1.030 113.558 114.554 0.056 0.000 2.896 98 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 98 T C 1.987 176.711 174.700 0.039 0.000 1.050 98 T CA 1.619 63.748 62.100 0.048 0.000 1.140 98 T CB -0.126 68.774 68.868 0.053 0.000 0.877 98 T HN 0.637 nan 8.240 nan 0.000 0.457 99 K N 1.093 121.517 120.400 0.040 0.000 2.032 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 99 K C 1.697 178.323 176.600 0.043 0.000 1.048 99 K CA 1.987 58.296 56.287 0.038 0.000 0.927 99 K CB -0.198 32.324 32.500 0.037 0.000 0.712 99 K HN 0.143 nan 8.250 nan 0.000 0.441 100 D N 0.279 120.708 120.400 0.049 0.000 2.097 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 100 D C 1.835 178.169 176.300 0.056 0.000 0.984 100 D CA 0.764 54.803 54.000 0.065 0.000 0.826 100 D CB -0.241 40.597 40.800 0.064 0.000 0.973 100 D HN 0.085 nan 8.370 nan 0.000 0.460 101 L N 0.986 122.230 121.223 0.034 0.000 2.013 101 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 101 L C 2.331 179.197 176.870 -0.006 0.000 1.073 101 L CA 1.604 56.451 54.840 0.010 0.000 0.753 101 L CB -0.767 41.297 42.059 0.008 0.000 0.890 101 L HN 0.012 nan 8.230 nan 0.000 0.432 102 R N -0.748 119.756 120.500 0.006 0.000 2.073 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 102 R C 2.132 178.424 176.300 -0.012 0.000 1.134 102 R CA 1.486 57.587 56.100 0.002 0.000 0.952 102 R CB -0.240 30.069 30.300 0.015 0.000 0.850 102 R HN 0.490 nan 8.270 nan 0.000 0.433 103 E N 0.371 120.572 120.200 0.002 0.000 2.058 103 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 103 E C 2.076 178.573 176.600 -0.172 0.000 0.997 103 E CA 1.268 57.668 56.400 0.000 0.000 0.801 103 E CB -0.183 29.573 29.700 0.093 0.000 0.746 103 E HN 0.367 nan 8.360 nan 0.000 0.450 104 A N 1.059 123.706 122.820 -0.289 0.000 1.917 104 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 104 A C 2.190 179.613 177.584 -0.269 0.000 1.182 104 A CA 1.377 53.062 52.037 -0.587 0.000 0.633 104 A CB -0.653 18.206 19.000 -0.235 0.000 0.819 104 A HN 0.177 nan 8.150 nan 0.000 0.448 105 I N -0.933 119.564 120.570 -0.122 0.000 2.252 105 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 105 I C 2.379 178.471 176.117 -0.042 0.000 1.102 105 I CA 0.878 62.146 61.300 -0.054 0.000 1.385 105 I CB -0.191 37.798 38.000 -0.019 0.000 1.064 105 I HN 0.165 nan 8.210 nan 0.000 0.414 106 V N 0.415 120.305 119.914 -0.041 0.000 2.282 106 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 106 V C 2.468 178.546 176.094 -0.027 0.000 1.057 106 V CA 2.535 64.825 62.300 -0.017 0.000 1.032 106 V CB -0.823 31.002 31.823 0.002 0.000 0.645 106 V HN 0.505 nan 8.190 nan 0.000 0.447 107 H N -1.092 117.899 119.070 -0.132 0.000 2.353 107 H HA -0.195 4.361 4.556 -0.000 0.000 0.300 107 H C 2.277 177.556 175.328 -0.081 0.000 1.090 107 H CA 2.426 58.413 56.048 -0.101 0.000 1.327 107 H CB -0.304 29.368 29.762 -0.151 0.000 1.383 107 H HN 0.485 nan 8.280 nan 0.000 0.508 108 C N 0.290 119.584 119.300 -0.010 0.000 2.429 108 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 108 C C 2.638 177.547 174.990 -0.135 0.000 1.262 108 C CA 1.307 60.298 59.018 -0.045 0.000 1.733 108 C CB -0.653 27.074 27.740 -0.022 0.000 2.010 108 C HN 0.691 nan 8.230 nan 0.000 0.483 109 E N 1.032 121.185 120.200 -0.080 0.000 2.077 109 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 109 E C 2.176 178.753 176.600 -0.039 0.000 0.989 109 E CA 1.584 57.962 56.400 -0.037 0.000 0.800 109 E CB -0.490 29.235 29.700 0.041 0.000 0.746 109 E HN 0.708 nan 8.360 nan 0.000 0.452 110 Q N -0.129 119.620 119.800 -0.085 0.000 2.046 110 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 110 Q C 1.793 177.738 176.000 -0.092 0.000 0.975 110 Q CA 1.946 57.697 55.803 -0.086 0.000 0.836 110 Q CB 0.017 28.635 28.738 -0.200 0.000 0.896 110 Q HN 0.356 nan 8.270 nan 0.000 0.428 111 V N -2.312 117.465 119.914 -0.229 0.000 3.415 111 V HA 0.101 4.221 4.120 -0.000 0.000 0.325 111 V C -0.255 175.733 176.094 -0.176 0.000 1.313 111 V CA 0.572 62.729 62.300 -0.238 0.000 1.228 111 V CB -1.370 30.329 31.823 -0.207 0.000 1.131 111 V HN 0.582 nan 8.190 nan 0.000 0.433 112 H N -1.273 117.565 119.070 -0.387 0.000 2.899 112 H HA -0.174 4.382 4.556 -0.000 0.000 0.282 112 H C 0.122 174.971 175.328 -0.798 0.000 1.198 112 H CA 0.662 56.274 56.048 -0.727 0.000 1.140 112 H CB -1.041 28.532 29.762 -0.315 0.000 1.317 112 H HN 0.684 nan 8.280 nan 0.000 0.375 113 D N 0.148 120.303 120.400 -0.408 0.000 2.494 113 D HA 0.064 4.703 4.640 -0.000 0.000 0.217 113 D C 0.578 176.757 176.300 -0.201 0.000 1.153 113 D CA -0.171 53.694 54.000 -0.225 0.000 0.954 113 D CB -0.098 40.664 40.800 -0.063 0.000 1.034 113 D HN 0.270 nan 8.370 nan 0.000 0.518 114 Y N 1.522 121.854 120.300 0.053 0.000 2.395 114 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 114 Y C 2.318 178.235 175.900 0.029 0.000 1.123 114 Y CA 0.172 58.289 58.100 0.028 0.000 1.227 114 Y CB -0.163 38.303 38.460 0.010 0.000 1.012 114 Y HN 0.241 nan 8.280 nan 0.000 0.552 115 V N -1.307 118.710 119.914 0.171 0.000 2.453 115 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 115 V C 2.145 178.291 176.094 0.085 0.000 1.048 115 V CA 2.040 64.408 62.300 0.113 0.000 1.049 115 V CB -0.660 31.223 31.823 0.100 0.000 0.672 115 V HN 0.309 nan 8.190 nan 0.000 0.457 116 S N -0.629 115.120 115.700 0.081 0.000 2.406 116 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 116 S C 2.095 176.724 174.600 0.047 0.000 1.020 116 S CA 1.120 59.357 58.200 0.062 0.000 0.965 116 S CB -0.311 62.925 63.200 0.060 0.000 0.798 116 S HN 0.523 nan 8.310 nan 0.000 0.488 117 R N 1.330 121.863 120.500 0.056 0.000 2.083 117 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 117 R C 1.764 178.094 176.300 0.051 0.000 1.137 117 R CA 2.054 58.187 56.100 0.055 0.000 0.951 117 R CB -0.532 29.826 30.300 0.098 0.000 0.851 117 R HN 0.316 nan 8.270 nan 0.000 0.434 118 D N 0.165 120.604 120.400 0.065 0.000 2.144 118 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 118 D C 2.025 178.341 176.300 0.027 0.000 0.984 118 D CA 0.814 54.841 54.000 0.046 0.000 0.834 118 D CB 0.027 40.856 40.800 0.049 0.000 0.955 118 D HN 0.196 nan 8.370 nan 0.000 0.465 119 L N 0.045 121.285 121.223 0.027 0.000 1.994 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 119 L C 2.171 179.036 176.870 -0.009 0.000 1.071 119 L CA 1.170 56.018 54.840 0.014 0.000 0.745 119 L CB -0.251 41.822 42.059 0.023 0.000 0.892 119 L HN 0.207 nan 8.230 nan 0.000 0.431 120 L N -0.601 120.618 121.223 -0.007 0.000 2.083 120 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 120 L C 2.887 179.740 176.870 -0.028 0.000 1.083 120 L CA 1.112 55.937 54.840 -0.025 0.000 0.752 120 L CB -0.692 41.358 42.059 -0.014 0.000 0.899 120 L HN 0.117 nan 8.230 nan 0.000 0.433 121 K N -0.132 120.264 120.400 -0.007 0.000 2.074 121 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 121 K C 1.638 178.233 176.600 -0.008 0.000 1.048 121 K CA 1.948 58.234 56.287 -0.001 0.000 0.926 121 K CB -0.496 32.011 32.500 0.013 0.000 0.713 121 K HN 0.436 nan 8.250 nan 0.000 0.444 122 D N -0.089 120.303 120.400 -0.013 0.000 2.144 122 D HA 0.023 4.663 4.640 -0.000 0.000 0.200 122 D C 1.828 178.096 176.300 -0.053 0.000 0.978 122 D CA 1.274 55.267 54.000 -0.010 0.000 0.833 122 D CB -0.174 40.630 40.800 0.007 0.000 0.961 122 D HN 0.378 nan 8.370 nan 0.000 0.470 123 I N 0.287 120.770 120.570 -0.145 0.000 2.394 123 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 123 I C 2.208 178.229 176.117 -0.160 0.000 1.136 123 I CA 0.342 61.436 61.300 -0.342 0.000 1.425 123 I CB -0.035 37.730 38.000 -0.392 0.000 1.079 123 I HN 0.019 nan 8.210 nan 0.000 0.425 124 L N 1.041 122.223 121.223 -0.068 0.000 2.027 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 124 L C 2.494 179.377 176.870 0.021 0.000 1.074 124 L CA 1.901 56.734 54.840 -0.012 0.000 0.745 124 L CB -0.668 41.390 42.059 -0.001 0.000 0.898 124 L HN 0.208 nan 8.230 nan 0.000 0.433 125 E N -1.026 119.187 120.200 0.022 0.000 2.085 125 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 125 E C 2.216 178.861 176.600 0.074 0.000 0.994 125 E CA 1.505 57.932 56.400 0.046 0.000 0.801 125 E CB -0.197 29.527 29.700 0.040 0.000 0.743 125 E HN 0.618 nan 8.360 nan 0.000 0.453 126 S N 0.184 115.932 115.700 0.081 0.000 2.383 126 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 126 S C 1.683 176.397 174.600 0.191 0.000 1.026 126 S CA 1.059 59.348 58.200 0.147 0.000 0.981 126 S CB -0.194 63.144 63.200 0.229 0.000 0.818 126 S HN 0.281 nan 8.310 nan 0.000 0.472 127 E N 1.106 121.405 120.200 0.165 0.000 2.274 127 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 127 E C 1.946 178.655 176.600 0.182 0.000 0.996 127 E CA 0.792 57.319 56.400 0.211 0.000 0.840 127 E CB -0.268 29.532 29.700 0.167 0.000 0.772 127 E HN 0.755 nan 8.360 nan 0.000 0.491 128 E N 1.022 121.299 120.200 0.130 0.000 2.107 128 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 128 E C 1.909 178.589 176.600 0.134 0.000 0.982 128 E CA 0.501 56.967 56.400 0.110 0.000 0.809 128 E CB 0.033 29.779 29.700 0.076 0.000 0.756 128 E HN 0.321 nan 8.360 nan 0.000 0.459 129 E N 0.132 120.422 120.200 0.149 0.000 2.085 129 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 129 E C 2.002 178.760 176.600 0.264 0.000 0.994 129 E CA 1.031 57.534 56.400 0.171 0.000 0.801 129 E CB -0.186 29.600 29.700 0.143 0.000 0.743 129 E HN 0.390 nan 8.360 nan 0.000 0.453 130 H N -0.062 119.102 119.070 0.156 0.000 2.421 130 H HA -0.087 4.469 4.556 -0.000 0.000 0.298 130 H C 2.076 177.531 175.328 0.212 0.000 1.087 130 H CA 0.845 57.011 56.048 0.195 0.000 1.330 130 H CB 0.176 30.043 29.762 0.176 0.000 1.388 130 H HN 0.128 nan 8.280 nan 0.000 0.526 131 I N 0.190 120.865 120.570 0.173 0.000 2.286 131 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 131 I C 2.295 178.456 176.117 0.074 0.000 1.104 131 I CA 1.228 62.564 61.300 0.059 0.000 1.397 131 I CB -0.170 37.861 38.000 0.052 0.000 1.072 131 I HN 0.277 nan 8.210 nan 0.000 0.417 132 D N 0.401 120.871 120.400 0.117 0.000 2.133 132 D HA -0.307 4.333 4.640 -0.000 0.000 0.195 132 D C 2.093 178.462 176.300 0.114 0.000 0.997 132 D CA 1.604 55.664 54.000 0.100 0.000 0.840 132 D CB -0.161 40.706 40.800 0.111 0.000 0.947 132 D HN 0.414 nan 8.370 nan 0.000 0.452 133 Y N 0.107 120.455 120.300 0.081 0.000 2.163 133 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 133 Y C 1.872 177.777 175.900 0.009 0.000 1.136 133 Y CA 1.074 59.214 58.100 0.066 0.000 1.147 133 Y CB -0.446 38.116 38.460 0.170 0.000 0.987 133 Y HN -0.025 nan 8.280 nan 0.000 0.509 134 L N 1.232 122.385 121.223 -0.116 0.000 1.976 134 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 134 L C 2.406 179.136 176.870 -0.233 0.000 1.071 134 L CA 2.086 56.779 54.840 -0.245 0.000 0.746 134 L CB -1.478 40.503 42.059 -0.129 0.000 0.890 134 L HN 0.394 nan 8.230 nan 0.000 0.432 135 E N -1.308 118.813 120.200 -0.131 0.000 2.085 135 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 135 E C 1.949 178.463 176.600 -0.144 0.000 0.994 135 E CA 1.778 58.111 56.400 -0.112 0.000 0.801 135 E CB -0.460 29.205 29.700 -0.059 0.000 0.743 135 E HN 0.478 nan 8.360 nan 0.000 0.453 136 T N 1.608 116.074 114.554 -0.147 0.000 2.684 136 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 136 T C 1.862 176.429 174.700 -0.222 0.000 1.036 136 T CA 1.358 63.372 62.100 -0.144 0.000 1.148 136 T CB -0.143 68.668 68.868 -0.096 0.000 0.863 136 T HN 0.066 nan 8.240 nan 0.000 0.436 137 Q N 0.553 120.130 119.800 -0.372 0.000 2.002 137 Q HA -0.031 4.308 4.340 -0.000 0.000 0.204 137 Q C 2.441 178.157 176.000 -0.474 0.000 0.988 137 Q CA 1.101 56.636 55.803 -0.447 0.000 0.843 137 Q CB -1.089 27.294 28.738 -0.593 0.000 0.908 137 Q HN 0.316 nan 8.270 nan 0.000 0.420 138 L N 0.280 121.283 121.223 -0.367 0.000 2.021 138 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 138 L C 2.281 179.009 176.870 -0.236 0.000 1.074 138 L CA 2.376 57.045 54.840 -0.285 0.000 0.760 138 L CB -1.685 40.263 42.059 -0.186 0.000 0.889 138 L HN 0.387 nan 8.230 nan 0.000 0.433 139 G N -1.185 107.505 108.800 -0.185 0.000 2.446 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 139 G C 1.731 176.553 174.900 -0.131 0.000 1.168 139 G CA 0.852 45.874 45.100 -0.130 0.000 0.771 139 G HN 0.384 nan 8.290 nan 0.000 0.551 140 L N 0.136 121.268 121.223 -0.153 0.000 2.079 140 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 140 L C 2.864 179.652 176.870 -0.138 0.000 1.081 140 L CA 0.764 55.547 54.840 -0.095 0.000 0.752 140 L CB -0.371 41.688 42.059 0.000 0.000 0.896 140 L HN 0.223 nan 8.230 nan 0.000 0.433 141 I N -0.723 119.648 120.570 -0.332 0.000 2.335 141 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 141 I C 2.627 178.669 176.117 -0.125 0.000 1.129 141 I CA 0.953 62.083 61.300 -0.284 0.000 1.402 141 I CB -0.225 37.538 38.000 -0.394 0.000 1.069 141 I HN 0.378 nan 8.210 nan 0.000 0.424 142 Q N 0.875 120.607 119.800 -0.114 0.000 2.083 142 Q HA -0.130 4.210 4.340 -0.000 0.000 0.198 142 Q C 2.109 178.084 176.000 -0.042 0.000 0.969 142 Q CA 1.373 57.135 55.803 -0.068 0.000 0.838 142 Q CB -0.250 28.449 28.738 -0.064 0.000 0.900 142 Q HN 0.522 nan 8.270 nan 0.000 0.436 143 K N 0.296 120.673 120.400 -0.038 0.000 2.228 143 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 143 K C 1.912 178.511 176.600 -0.001 0.000 1.051 143 K CA 1.312 57.589 56.287 -0.017 0.000 0.960 143 K CB 0.327 32.819 32.500 -0.014 0.000 0.743 143 K HN 0.192 nan 8.250 nan 0.000 0.458 144 V N -3.537 116.384 119.914 0.012 0.000 3.556 144 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 144 V C 0.348 176.460 176.094 0.031 0.000 1.422 144 V CA 0.121 62.439 62.300 0.030 0.000 1.038 144 V CB 0.226 32.085 31.823 0.059 0.000 0.850 144 V HN 0.255 nan 8.190 nan 0.000 0.437 145 G N 0.679 109.492 108.800 0.021 0.000 2.907 145 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 145 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 145 G C -0.363 174.567 174.900 0.049 0.000 1.115 145 G CA -0.120 44.992 45.100 0.020 0.000 0.760 145 G HN 0.693 nan 8.290 nan 0.000 0.620 146 L N 1.193 122.432 121.223 0.027 0.000 2.021 146 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 146 L C 2.648 179.574 176.870 0.093 0.000 1.074 146 L CA 3.236 58.108 54.840 0.053 0.000 0.760 146 L CB -0.531 41.536 42.059 0.014 0.000 0.889 146 L HN 0.827 nan 8.230 nan 0.000 0.433 147 E N -0.983 119.245 120.200 0.048 0.000 2.110 147 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 147 E C 1.896 178.516 176.600 0.035 0.000 0.988 147 E CA 1.165 57.584 56.400 0.032 0.000 0.804 147 E CB -0.274 29.430 29.700 0.008 0.000 0.745 147 E HN 0.559 nan 8.360 nan 0.000 0.458 148 N N 0.527 119.255 118.700 0.046 0.000 2.142 148 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 148 N C 1.622 177.164 175.510 0.053 0.000 1.023 148 N CA 0.849 53.919 53.050 0.034 0.000 0.852 148 N CB -0.479 38.031 38.487 0.038 0.000 0.998 148 N HN 0.242 nan 8.380 nan 0.000 0.424 149 Y N 1.668 121.971 120.300 0.005 0.000 2.145 149 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 149 Y C 2.114 178.063 175.900 0.082 0.000 1.145 149 Y CA 1.431 59.552 58.100 0.035 0.000 1.148 149 Y CB -0.412 38.031 38.460 -0.028 0.000 0.981 149 Y HN -0.018 nan 8.280 nan 0.000 0.507 150 L N 0.174 121.418 121.223 0.034 0.000 2.046 150 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 150 L C 2.681 179.500 176.870 -0.085 0.000 1.077 150 L CA 1.938 56.756 54.840 -0.037 0.000 0.747 150 L CB -0.785 41.299 42.059 0.042 0.000 0.896 150 L HN 0.352 nan 8.230 nan 0.000 0.432 151 Q N -0.125 119.630 119.800 -0.074 0.000 2.135 151 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 151 Q C 2.035 177.927 176.000 -0.179 0.000 0.981 151 Q CA 1.728 57.462 55.803 -0.116 0.000 0.856 151 Q CB 0.075 28.766 28.738 -0.080 0.000 0.902 151 Q HN 0.367 nan 8.270 nan 0.000 0.425 152 S N -0.578 115.011 115.700 -0.185 0.000 2.607 152 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 152 S C -0.088 174.197 174.600 -0.524 0.000 0.969 152 S CA 0.336 58.359 58.200 -0.294 0.000 0.927 152 S CB -0.039 62.998 63.200 -0.272 0.000 0.772 152 S HN 0.437 nan 8.310 nan 0.000 0.533 153 H N -0.842 118.020 119.070 -0.346 0.000 2.649 153 H HA 0.400 4.956 4.556 -0.000 0.000 0.258 153 H C 1.246 176.435 175.328 -0.232 0.000 1.165 153 H CA -0.142 55.713 56.048 -0.322 0.000 1.006 153 H CB 0.109 29.590 29.762 -0.469 0.000 1.743 153 H HN 0.250 nan 8.280 nan 0.000 0.609 154 M N -0.734 118.742 119.600 -0.207 0.000 2.160 154 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 154 M C 0.139 176.363 176.300 -0.127 0.000 1.073 154 M CA 1.412 56.574 55.300 -0.231 0.000 1.142 154 M CB 0.138 32.440 32.600 -0.496 0.000 1.358 154 M HN 0.335 nan 8.290 nan 0.000 0.422 155 H N -0.142 118.894 119.070 -0.056 0.000 2.533 155 H HA 0.303 4.859 4.556 0.000 0.000 0.343 155 H C -0.406 174.880 175.328 -0.070 0.000 1.160 155 H CA -1.087 54.930 56.048 -0.051 0.000 1.218 155 H CB 1.345 31.076 29.762 -0.051 0.000 1.566 155 H HN 0.092 nan 8.280 nan 0.000 0.522 156 E N 0.000 120.252 120.200 0.087 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.410 56.400 0.017 0.000 0.976 156 E CB 0.000 29.708 29.700 0.013 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440