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 1wpb_1_H DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 3 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 3 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 4 E N 1.854 122.037 120.200 -0.028 0.000 2.480 4 E HA 0.120 4.470 4.350 -0.000 0.000 0.258 4 E C -0.304 176.283 176.600 -0.021 0.000 0.984 4 E CA 0.174 56.561 56.400 -0.022 0.000 0.930 4 E CB 0.713 30.397 29.700 -0.027 0.000 0.936 4 E HN 0.420 nan 8.360 nan 0.000 0.466 5 S N 2.747 118.445 115.700 -0.004 0.000 2.563 5 S HA -0.066 4.404 4.470 -0.000 0.000 0.284 5 S C 1.511 176.114 174.600 0.006 0.000 1.331 5 S CA 0.271 58.477 58.200 0.010 0.000 1.047 5 S CB 0.859 64.070 63.200 0.019 0.000 0.859 5 S HN 0.722 nan 8.310 nan 0.000 0.514 6 T N 3.380 117.946 114.554 0.020 0.000 2.849 6 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 6 T C 1.793 176.509 174.700 0.026 0.000 1.066 6 T CA 1.674 63.788 62.100 0.023 0.000 1.130 6 T CB -0.445 68.459 68.868 0.059 0.000 0.864 6 T HN 0.700 nan 8.240 nan 0.000 0.481 7 M N 0.818 120.436 119.600 0.030 0.000 2.358 7 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 7 M C 1.826 178.137 176.300 0.017 0.000 1.064 7 M CA 1.552 56.869 55.300 0.028 0.000 1.093 7 M CB -0.425 32.193 32.600 0.030 0.000 1.401 7 M HN 0.372 nan 8.290 nan 0.000 0.440 8 E N 0.482 120.688 120.200 0.010 0.000 2.463 8 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 8 E C 0.461 177.060 176.600 -0.002 0.000 1.041 8 E CA -0.305 56.097 56.400 0.003 0.000 0.879 8 E CB 0.025 29.725 29.700 -0.000 0.000 0.997 8 E HN 0.510 nan 8.360 nan 0.000 0.478 9 M N 0.638 120.238 119.600 -0.001 0.000 2.250 9 M HA 0.137 4.617 4.480 -0.000 0.000 0.325 9 M C 0.557 176.854 176.300 -0.005 0.000 1.084 9 M CA -0.103 55.193 55.300 -0.007 0.000 1.161 9 M CB 0.434 33.031 32.600 -0.005 0.000 1.481 9 M HN -0.146 nan 8.290 nan 0.000 0.449 10 T N -0.372 114.176 114.554 -0.009 0.000 2.788 10 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 10 T C 0.831 175.527 174.700 -0.006 0.000 1.007 10 T CA -0.559 61.537 62.100 -0.008 0.000 1.005 10 T CB 0.554 69.416 68.868 -0.011 0.000 1.012 10 T HN 0.774 nan 8.240 nan 0.000 0.530 11 N N 0.643 119.340 118.700 -0.005 0.000 2.244 11 N HA -0.029 4.711 4.740 -0.000 0.000 0.183 11 N C 2.203 177.709 175.510 -0.007 0.000 1.016 11 N CA 1.386 54.434 53.050 -0.005 0.000 0.866 11 N CB -1.027 37.457 38.487 -0.005 0.000 0.980 11 N HN 0.821 nan 8.380 nan 0.000 0.430 12 A N 1.019 123.833 122.820 -0.009 0.000 1.908 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 12 A C 2.133 179.708 177.584 -0.014 0.000 1.181 12 A CA 1.442 53.472 52.037 -0.012 0.000 0.627 12 A CB -0.588 18.404 19.000 -0.014 0.000 0.818 12 A HN 0.360 nan 8.150 nan 0.000 0.445 13 Q N -1.018 118.773 119.800 -0.014 0.000 2.119 13 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 13 Q C 2.352 178.348 176.000 -0.006 0.000 0.972 13 Q CA 0.969 56.762 55.803 -0.017 0.000 0.847 13 Q CB -0.129 28.597 28.738 -0.020 0.000 0.903 13 Q HN 0.514 nan 8.270 nan 0.000 0.433 14 R N 0.346 120.847 120.500 0.002 0.000 2.081 14 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 14 R C 2.259 178.568 176.300 0.015 0.000 1.131 14 R CA 0.929 57.038 56.100 0.015 0.000 0.960 14 R CB -0.675 29.631 30.300 0.009 0.000 0.856 14 R HN 0.227 nan 8.270 nan 0.000 0.436 15 L N 1.250 122.474 121.223 0.002 0.000 2.056 15 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 15 L C 2.207 179.070 176.870 -0.012 0.000 1.078 15 L CA 1.405 56.244 54.840 -0.002 0.000 0.749 15 L CB -0.450 41.605 42.059 -0.007 0.000 0.901 15 L HN 0.059 nan 8.230 nan 0.000 0.433 16 I N -1.072 119.484 120.570 -0.024 0.000 2.151 16 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 16 I C 2.411 178.485 176.117 -0.071 0.000 1.080 16 I CA 1.564 62.837 61.300 -0.045 0.000 1.339 16 I CB -0.351 37.621 38.000 -0.046 0.000 1.039 16 I HN 0.273 nan 8.210 nan 0.000 0.409 17 L N -0.348 120.845 121.223 -0.049 0.000 2.017 17 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 17 L C 2.778 179.624 176.870 -0.040 0.000 1.073 17 L CA 1.589 56.384 54.840 -0.075 0.000 0.745 17 L CB -0.553 41.536 42.059 0.050 0.000 0.894 17 L HN 0.255 nan 8.230 nan 0.000 0.432 18 S N 0.081 115.827 115.700 0.077 0.000 2.370 18 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 18 S C 1.853 176.485 174.600 0.053 0.000 1.033 18 S CA 1.768 60.046 58.200 0.129 0.000 1.011 18 S CB -0.259 62.984 63.200 0.072 0.000 0.852 18 S HN 0.429 nan 8.310 nan 0.000 0.457 19 N N 1.279 119.970 118.700 -0.014 0.000 2.120 19 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 19 N C 1.945 177.397 175.510 -0.097 0.000 1.024 19 N CA 1.318 54.343 53.050 -0.041 0.000 0.852 19 N CB -0.607 37.853 38.487 -0.046 0.000 1.003 19 N HN 0.624 nan 8.380 nan 0.000 0.424 20 Q N -0.530 119.156 119.800 -0.189 0.000 2.084 20 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 20 Q C 1.601 177.388 176.000 -0.355 0.000 0.978 20 Q CA 1.216 56.836 55.803 -0.305 0.000 0.844 20 Q CB -0.227 28.247 28.738 -0.439 0.000 0.898 20 Q HN 0.482 nan 8.270 nan 0.000 0.426 21 Y N 0.952 121.208 120.300 -0.072 0.000 2.274 21 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 21 Y C 2.097 177.948 175.900 -0.082 0.000 1.145 21 Y CA 0.932 58.985 58.100 -0.078 0.000 1.203 21 Y CB -0.121 38.358 38.460 0.032 0.000 0.984 21 Y HN 0.009 nan 8.280 nan 0.000 0.533 22 K N -0.411 120.024 120.400 0.058 0.000 2.025 22 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 22 K C 2.069 178.651 176.600 -0.030 0.000 1.049 22 K CA 1.737 58.041 56.287 0.029 0.000 0.933 22 K CB -0.286 32.228 32.500 0.022 0.000 0.714 22 K HN 0.300 nan 8.250 nan 0.000 0.438 23 M N 0.132 119.684 119.600 -0.080 0.000 2.175 23 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 23 M C 2.235 178.446 176.300 -0.149 0.000 1.063 23 M CA 1.540 56.782 55.300 -0.097 0.000 1.119 23 M CB -0.248 32.289 32.600 -0.105 0.000 1.377 23 M HN 0.173 nan 8.290 nan 0.000 0.415 24 M N -0.708 118.727 119.600 -0.275 0.000 2.159 24 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 24 M C 2.021 178.098 176.300 -0.372 0.000 1.063 24 M CA 1.548 56.546 55.300 -0.504 0.000 1.110 24 M CB -0.593 31.387 32.600 -1.033 0.000 1.374 24 M HN 0.220 nan 8.290 nan 0.000 0.411 25 T N 0.554 115.019 114.554 -0.149 0.000 2.788 25 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 25 T C 1.726 176.469 174.700 0.072 0.000 1.044 25 T CA 1.268 63.446 62.100 0.130 0.000 1.139 25 T CB -0.161 68.810 68.868 0.171 0.000 0.867 25 T HN 0.370 nan 8.240 nan 0.000 0.454 26 M N 0.359 119.967 119.600 0.014 0.000 2.117 26 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 26 M C 2.094 178.402 176.300 0.013 0.000 1.065 26 M CA 1.554 56.861 55.300 0.012 0.000 1.114 26 M CB -0.458 32.138 32.600 -0.007 0.000 1.361 26 M HN 0.172 nan 8.290 nan 0.000 0.408 27 L N -1.000 120.218 121.223 -0.007 0.000 2.179 27 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 27 L C 0.530 177.425 176.870 0.042 0.000 1.096 27 L CA 0.585 55.426 54.840 0.002 0.000 0.779 27 L CB -0.088 41.953 42.059 -0.029 0.000 0.922 27 L HN 0.214 nan 8.230 nan 0.000 0.443 28 D N -0.917 119.536 120.400 0.088 0.000 2.772 28 D HA 0.121 4.761 4.640 -0.000 0.000 0.326 28 D C -1.750 174.680 176.300 0.216 0.000 1.207 28 D CA -1.627 52.472 54.000 0.165 0.000 0.777 28 D CB 0.730 41.675 40.800 0.243 0.000 1.169 28 D HN -0.097 nan 8.370 nan 0.000 0.506 29 P HA -0.087 nan 4.420 nan 0.000 0.222 29 P C 1.338 178.688 177.300 0.083 0.000 1.147 29 P CA 0.534 63.703 63.100 0.115 0.000 0.790 29 P CB 0.289 32.033 31.700 0.073 0.000 0.780 30 A N 0.769 123.629 122.820 0.066 0.000 1.986 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 30 A C 1.878 179.458 177.584 -0.006 0.000 1.171 30 A CA 1.523 53.578 52.037 0.030 0.000 0.640 30 A CB -1.057 17.959 19.000 0.028 0.000 0.811 30 A HN 0.199 nan 8.150 nan 0.000 0.451 31 N N -0.592 118.101 118.700 -0.013 0.000 2.273 31 N HA 0.316 5.056 4.740 -0.000 0.000 0.231 31 N C 1.282 176.597 175.510 -0.324 0.000 1.134 31 N CA 0.681 53.597 53.050 -0.224 0.000 0.856 31 N CB 0.405 38.661 38.487 -0.385 0.000 1.068 31 N HN 0.433 nan 8.380 nan 0.000 0.510 32 A N 1.349 124.150 122.820 -0.032 0.000 1.948 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 32 A C 2.145 179.712 177.584 -0.029 0.000 1.177 32 A CA 1.729 53.806 52.037 0.067 0.000 0.636 32 A CB -0.357 18.692 19.000 0.082 0.000 0.815 32 A HN 0.527 nan 8.150 nan 0.000 0.449 33 E N -0.285 119.861 120.200 -0.091 0.000 2.072 33 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 33 E C 2.217 178.741 176.600 -0.126 0.000 0.985 33 E CA 1.253 57.604 56.400 -0.081 0.000 0.801 33 E CB -0.256 29.401 29.700 -0.070 0.000 0.750 33 E HN 0.620 nan 8.360 nan 0.000 0.452 34 R N -0.834 119.522 120.500 -0.241 0.000 2.073 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 34 R C 2.037 178.201 176.300 -0.228 0.000 1.134 34 R CA 1.866 57.796 56.100 -0.284 0.000 0.952 34 R CB -0.299 29.736 30.300 -0.442 0.000 0.850 34 R HN 0.273 nan 8.270 nan 0.000 0.433 35 Y N -0.171 120.120 120.300 -0.015 0.000 2.263 35 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 35 Y C 2.392 178.232 175.900 -0.100 0.000 1.130 35 Y CA 1.026 59.118 58.100 -0.012 0.000 1.179 35 Y CB -0.579 37.965 38.460 0.140 0.000 0.998 35 Y HN 0.040 nan 8.280 nan 0.000 0.532 36 R N 1.319 121.872 120.500 0.088 0.000 2.081 36 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 36 R C 2.362 178.637 176.300 -0.042 0.000 1.131 36 R CA 1.663 57.781 56.100 0.030 0.000 0.960 36 R CB -0.478 29.840 30.300 0.032 0.000 0.856 36 R HN 0.319 nan 8.270 nan 0.000 0.436 37 R N -0.067 120.394 120.500 -0.065 0.000 2.083 37 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 37 R C 2.124 178.346 176.300 -0.131 0.000 1.137 37 R CA 1.898 57.955 56.100 -0.072 0.000 0.951 37 R CB -0.398 29.863 30.300 -0.066 0.000 0.851 37 R HN 0.318 nan 8.270 nan 0.000 0.434 38 L N 0.518 121.584 121.223 -0.261 0.000 2.056 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 38 L C 2.915 179.523 176.870 -0.437 0.000 1.078 38 L CA 1.529 56.095 54.840 -0.457 0.000 0.749 38 L CB -0.549 40.957 42.059 -0.922 0.000 0.901 38 L HN 0.399 nan 8.230 nan 0.000 0.433 39 Q N -0.303 119.274 119.800 -0.371 0.000 2.112 39 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 39 Q C 2.026 177.980 176.000 -0.076 0.000 0.987 39 Q CA 2.369 58.123 55.803 -0.082 0.000 0.858 39 Q CB -0.028 28.735 28.738 0.043 0.000 0.905 39 Q HN 0.457 nan 8.270 nan 0.000 0.420 40 T N 1.061 115.555 114.554 -0.100 0.000 2.777 40 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 40 T C 1.804 176.360 174.700 -0.241 0.000 1.040 40 T CA 1.298 63.316 62.100 -0.137 0.000 1.141 40 T CB -0.176 68.642 68.868 -0.083 0.000 0.868 40 T HN 0.276 nan 8.240 nan 0.000 0.444 41 I N 0.798 121.276 120.570 -0.153 0.000 2.208 41 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 41 I C 2.135 178.183 176.117 -0.115 0.000 1.097 41 I CA 0.984 62.219 61.300 -0.108 0.000 1.363 41 I CB -0.321 37.684 38.000 0.008 0.000 1.051 41 I HN 0.195 nan 8.210 nan 0.000 0.413 42 I N 0.536 121.065 120.570 -0.069 0.000 2.233 42 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 42 I C 2.468 178.554 176.117 -0.051 0.000 1.093 42 I CA 1.604 62.896 61.300 -0.013 0.000 1.380 42 I CB -1.298 36.748 38.000 0.077 0.000 1.067 42 I HN 0.302 nan 8.210 nan 0.000 0.413 43 E N 0.589 120.742 120.200 -0.079 0.000 2.077 43 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 43 E C 2.211 178.728 176.600 -0.139 0.000 0.989 43 E CA 0.987 57.337 56.400 -0.083 0.000 0.800 43 E CB -0.076 29.580 29.700 -0.074 0.000 0.746 43 E HN 0.432 nan 8.360 nan 0.000 0.452 44 R N -0.361 119.972 120.500 -0.280 0.000 2.275 44 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 44 R C 0.861 177.009 176.300 -0.255 0.000 0.989 44 R CA 0.487 56.360 56.100 -0.377 0.000 1.016 44 R CB 0.321 30.113 30.300 -0.846 0.000 0.918 44 R HN 0.196 nan 8.270 nan 0.000 0.473 45 G N 1.498 110.198 108.800 -0.168 0.000 2.314 45 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 45 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 45 G C -0.596 174.369 174.900 0.108 0.000 1.059 45 G CA -0.242 44.847 45.100 -0.018 0.000 0.982 45 G HN 0.243 nan 8.290 nan 0.000 0.505 46 Y N 0.742 121.046 120.300 0.007 0.000 2.674 46 Y HA 0.350 4.900 4.550 -0.000 0.000 0.354 46 Y C 1.900 177.804 175.900 0.006 0.000 1.089 46 Y CA -0.398 57.705 58.100 0.003 0.000 1.444 46 Y CB 0.455 38.914 38.460 -0.002 0.000 1.187 46 Y HN 0.184 nan 8.280 nan 0.000 0.523 47 G N 3.135 112.030 108.800 0.158 0.000 2.442 47 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 47 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 47 G C 1.630 176.568 174.900 0.062 0.000 1.141 47 G CA 0.705 45.857 45.100 0.087 0.000 0.763 47 G HN 0.599 nan 8.290 nan 0.000 0.554 48 L N 0.423 121.671 121.223 0.041 0.000 1.994 48 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 48 L C 2.805 179.695 176.870 0.033 0.000 1.071 48 L CA 2.135 56.986 54.840 0.018 0.000 0.745 48 L CB -0.856 41.193 42.059 -0.018 0.000 0.892 48 L HN 0.186 nan 8.230 nan 0.000 0.431 49 Q N -0.978 118.855 119.800 0.054 0.000 2.170 49 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 49 Q C 2.163 178.206 176.000 0.071 0.000 0.976 49 Q CA 2.193 58.035 55.803 0.065 0.000 0.858 49 Q CB -0.386 28.410 28.738 0.098 0.000 0.907 49 Q HN 0.546 nan 8.270 nan 0.000 0.433 50 M N -0.554 119.096 119.600 0.084 0.000 2.175 50 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 50 M C 2.201 178.546 176.300 0.075 0.000 1.063 50 M CA 1.297 56.646 55.300 0.081 0.000 1.119 50 M CB -0.223 32.422 32.600 0.076 0.000 1.377 50 M HN 0.139 nan 8.290 nan 0.000 0.415 51 R N 1.149 121.683 120.500 0.058 0.000 2.091 51 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 51 R C 1.628 177.957 176.300 0.048 0.000 1.136 51 R CA 1.967 58.096 56.100 0.049 0.000 0.959 51 R CB -0.234 30.085 30.300 0.032 0.000 0.856 51 R HN 0.444 nan 8.270 nan 0.000 0.437 52 E N 0.571 120.794 120.200 0.039 0.000 2.110 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 52 E C 2.143 178.765 176.600 0.037 0.000 0.988 52 E CA 1.413 57.828 56.400 0.026 0.000 0.804 52 E CB -0.123 29.586 29.700 0.015 0.000 0.745 52 E HN 0.371 nan 8.360 nan 0.000 0.458 53 L N 1.232 122.499 121.223 0.073 0.000 2.012 53 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 53 L C 2.023 179.011 176.870 0.197 0.000 1.073 53 L CA 1.094 56.011 54.840 0.128 0.000 0.748 53 L CB -0.431 41.738 42.059 0.183 0.000 0.891 53 L HN 0.105 nan 8.230 nan 0.000 0.431 54 D N -0.123 120.390 120.400 0.189 0.000 2.133 54 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 54 D C 2.254 178.660 176.300 0.177 0.000 0.997 54 D CA 1.053 55.189 54.000 0.226 0.000 0.840 54 D CB -0.213 40.659 40.800 0.120 0.000 0.947 54 D HN 0.186 nan 8.370 nan 0.000 0.452 55 R N 0.821 121.362 120.500 0.069 0.000 2.280 55 R HA -0.007 4.333 4.340 -0.000 0.000 0.207 55 R C 1.722 177.979 176.300 -0.071 0.000 1.043 55 R CA 0.267 56.371 56.100 0.007 0.000 1.006 55 R CB -0.311 29.985 30.300 -0.006 0.000 0.885 55 R HN 0.477 nan 8.270 nan 0.000 0.467 56 E N -0.355 119.740 120.200 -0.174 0.000 2.418 56 E HA -0.028 4.322 4.350 -0.000 0.000 0.197 56 E C -0.469 175.732 176.600 -0.664 0.000 1.026 56 E CA 0.418 56.558 56.400 -0.433 0.000 0.862 56 E CB 0.079 29.418 29.700 -0.601 0.000 0.799 56 E HN 0.089 nan 8.360 nan 0.000 0.518 57 F N 0.497 120.446 119.950 -0.001 0.000 2.426 57 F HA 0.445 4.972 4.527 0.000 0.000 0.348 57 F C 0.893 176.681 175.800 -0.020 0.000 1.124 57 F CA -0.832 57.163 58.000 -0.008 0.000 1.008 57 F CB 1.683 40.681 39.000 -0.003 0.000 1.139 57 F HN -0.226 nan 8.300 nan 0.000 0.452 58 G N 1.572 110.432 108.800 0.100 0.000 2.705 58 G HA2 0.619 4.579 3.960 -0.000 0.000 0.299 58 G HA3 0.619 4.579 3.960 -0.000 0.000 0.299 58 G C -1.519 173.400 174.900 0.032 0.000 1.315 58 G CA -0.517 44.603 45.100 0.034 0.000 1.045 58 G HN 0.558 nan 8.290 nan 0.000 0.517 59 E N -1.080 119.114 120.200 -0.011 0.000 2.308 59 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 59 E C -2.302 174.262 176.600 -0.061 0.000 0.890 59 E CA -0.796 55.588 56.400 -0.027 0.000 0.754 59 E CB 2.386 32.072 29.700 -0.022 0.000 1.207 59 E HN 0.345 nan 8.360 nan 0.000 0.426 60 L N 3.485 124.656 121.223 -0.087 0.000 2.457 60 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 60 L C -0.868 175.922 176.870 -0.134 0.000 0.979 60 L CA -0.338 54.425 54.840 -0.128 0.000 0.857 60 L CB 1.334 43.273 42.059 -0.200 0.000 1.213 60 L HN 0.530 nan 8.230 nan 0.000 0.418 61 K N 2.660 123.002 120.400 -0.096 0.000 2.469 61 K HA -0.015 4.305 4.320 -0.000 0.000 0.274 61 K C 1.040 177.591 176.600 -0.083 0.000 0.983 61 K CA 0.557 56.802 56.287 -0.070 0.000 0.974 61 K CB 0.653 33.129 32.500 -0.040 0.000 0.913 61 K HN 0.732 nan 8.250 nan 0.000 0.493 62 E N 2.312 122.481 120.200 -0.051 0.000 2.086 62 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 62 E C 0.985 177.573 176.600 -0.019 0.000 1.012 62 E CA 1.496 57.875 56.400 -0.035 0.000 0.812 62 E CB 0.237 29.933 29.700 -0.007 0.000 0.743 62 E HN 0.472 nan 8.360 nan 0.000 0.453 63 E N -0.163 120.037 120.200 -0.001 0.000 2.106 63 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 63 E C 2.179 178.806 176.600 0.045 0.000 0.984 63 E CA 1.464 57.881 56.400 0.029 0.000 0.806 63 E CB -0.336 29.387 29.700 0.039 0.000 0.750 63 E HN 0.355 nan 8.360 nan 0.000 0.458 64 T N 0.869 115.428 114.554 0.008 0.000 2.746 64 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 64 T C 2.210 176.875 174.700 -0.059 0.000 1.039 64 T CA 1.274 63.372 62.100 -0.003 0.000 1.142 64 T CB -0.529 68.262 68.868 -0.129 0.000 0.866 64 T HN 0.233 nan 8.240 nan 0.000 0.444 65 C N 1.419 120.606 119.300 -0.188 0.000 2.413 65 C HA -0.067 4.393 4.460 -0.000 0.000 0.276 65 C C 2.921 177.958 174.990 0.079 0.000 1.236 65 C CA 0.586 59.432 59.018 -0.287 0.000 1.735 65 C CB -1.023 26.516 27.740 -0.335 0.000 2.031 65 C HN 0.536 nan 8.230 nan 0.000 0.474 66 R N 0.104 120.652 120.500 0.080 0.000 2.081 66 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 66 R C 2.204 178.589 176.300 0.141 0.000 1.131 66 R CA 1.828 58.004 56.100 0.126 0.000 0.960 66 R CB -0.761 29.594 30.300 0.093 0.000 0.856 66 R HN 0.537 nan 8.270 nan 0.000 0.436 67 T N 1.427 116.061 114.554 0.133 0.000 2.720 67 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 67 T C 1.877 176.658 174.700 0.135 0.000 1.037 67 T CA 1.256 63.434 62.100 0.129 0.000 1.144 67 T CB -0.155 68.798 68.868 0.143 0.000 0.864 67 T HN 0.153 nan 8.240 nan 0.000 0.444 68 I N 0.406 121.100 120.570 0.208 0.000 2.179 68 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 68 I C 2.228 178.433 176.117 0.146 0.000 1.088 68 I CA 1.292 62.759 61.300 0.279 0.000 1.357 68 I CB -0.372 37.861 38.000 0.388 0.000 1.051 68 I HN 0.206 nan 8.210 nan 0.000 0.409 69 I N 0.532 121.215 120.570 0.188 0.000 2.208 69 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 69 I C 2.214 178.376 176.117 0.074 0.000 1.097 69 I CA 1.526 62.912 61.300 0.143 0.000 1.363 69 I CB -0.420 37.712 38.000 0.220 0.000 1.051 69 I HN 0.253 nan 8.210 nan 0.000 0.413 70 D N 1.064 121.535 120.400 0.119 0.000 2.144 70 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 70 D C 2.115 178.416 176.300 0.002 0.000 0.984 70 D CA 1.355 55.456 54.000 0.168 0.000 0.834 70 D CB -0.056 40.898 40.800 0.257 0.000 0.955 70 D HN 0.289 nan 8.370 nan 0.000 0.465 71 I N -0.183 120.312 120.570 -0.125 0.000 2.226 71 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 71 I C 2.499 178.327 176.117 -0.481 0.000 1.100 71 I CA 0.811 61.914 61.300 -0.329 0.000 1.374 71 I CB -0.189 37.566 38.000 -0.408 0.000 1.057 71 I HN 0.060 nan 8.210 nan 0.000 0.413 72 M N -0.223 118.992 119.600 -0.641 0.000 2.117 72 M HA -0.234 4.246 4.480 -0.000 0.000 0.262 72 M C 2.309 178.285 176.300 -0.541 0.000 1.065 72 M CA 1.717 56.499 55.300 -0.864 0.000 1.114 72 M CB -0.510 31.315 32.600 -1.293 0.000 1.361 72 M HN 0.106 nan 8.290 nan 0.000 0.408 73 E N 0.919 120.948 120.200 -0.285 0.000 2.077 73 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 73 E C 1.910 178.383 176.600 -0.212 0.000 0.989 73 E CA 1.530 57.971 56.400 0.070 0.000 0.800 73 E CB -0.289 29.612 29.700 0.335 0.000 0.746 73 E HN 0.427 nan 8.360 nan 0.000 0.452 74 M N -0.962 118.212 119.600 -0.709 0.000 2.080 74 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 74 M C 1.533 177.268 176.300 -0.940 0.000 1.068 74 M CA 1.732 56.097 55.300 -1.558 0.000 1.109 74 M CB -0.236 31.488 32.600 -1.459 0.000 1.342 74 M HN 0.218 nan 8.290 nan 0.000 0.405 75 Y N -0.888 119.091 120.300 -0.536 0.000 2.352 75 Y HA -0.240 4.310 4.550 -0.000 0.000 0.292 75 Y C 2.450 178.203 175.900 -0.246 0.000 1.136 75 Y CA 1.924 59.798 58.100 -0.377 0.000 1.227 75 Y CB -0.687 37.571 38.460 -0.337 0.000 0.991 75 Y HN 0.515 nan 8.280 nan 0.000 0.545 76 H N -0.288 118.777 119.070 -0.008 0.000 2.321 76 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 76 H C 2.195 177.582 175.328 0.098 0.000 1.087 76 H CA 1.726 57.878 56.048 0.173 0.000 1.319 76 H CB -0.337 29.664 29.762 0.398 0.000 1.379 76 H HN 0.190 nan 8.280 nan 0.000 0.501 77 A N 0.763 123.411 122.820 -0.288 0.000 1.902 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 77 A C 2.657 180.065 177.584 -0.293 0.000 1.181 77 A CA 1.521 53.342 52.037 -0.360 0.000 0.623 77 A CB -0.936 17.733 19.000 -0.551 0.000 0.818 77 A HN 0.480 nan 8.150 nan 0.000 0.443 78 L N -1.565 119.447 121.223 -0.350 0.000 2.017 78 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 78 L C 2.790 179.618 176.870 -0.069 0.000 1.073 78 L CA 1.734 56.427 54.840 -0.244 0.000 0.745 78 L CB -0.670 41.170 42.059 -0.365 0.000 0.894 78 L HN 0.596 nan 8.230 nan 0.000 0.432 79 H N -0.321 118.676 119.070 -0.122 0.000 2.326 79 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 79 H C 2.244 177.641 175.328 0.115 0.000 1.081 79 H CA 1.884 57.919 56.048 -0.022 0.000 1.334 79 H CB 0.260 29.967 29.762 -0.093 0.000 1.385 79 H HN 0.085 nan 8.280 nan 0.000 0.504 80 V N 0.473 120.447 119.914 0.100 0.000 2.407 80 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 80 V C 2.697 178.828 176.094 0.062 0.000 1.055 80 V CA 1.785 64.131 62.300 0.076 0.000 1.049 80 V CB -0.558 31.231 31.823 -0.057 0.000 0.662 80 V HN 0.382 nan 8.190 nan 0.000 0.455 81 S N -1.356 114.363 115.700 0.031 0.000 2.348 81 S HA -0.262 4.208 4.470 -0.000 0.000 0.221 81 S C 1.518 176.163 174.600 0.076 0.000 1.033 81 S CA 1.851 60.087 58.200 0.061 0.000 1.010 81 S CB -0.508 62.711 63.200 0.031 0.000 0.891 81 S HN 0.806 nan 8.310 nan 0.000 0.442 82 W N 2.827 124.049 121.300 -0.129 0.000 2.342 82 W HA -0.215 4.445 4.660 -0.000 0.000 0.297 82 W C 2.609 179.034 176.519 -0.157 0.000 1.213 82 W CA 1.776 59.031 57.345 -0.149 0.000 1.251 82 W CB -0.556 28.780 29.460 -0.208 0.000 1.136 82 W HN 0.375 nan 8.180 nan 0.000 0.526 83 S N 0.196 115.885 115.700 -0.019 0.000 2.402 83 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 83 S C 1.432 175.882 174.600 -0.249 0.000 1.021 83 S CA 1.350 59.416 58.200 -0.223 0.000 0.974 83 S CB -0.829 62.389 63.200 0.030 0.000 0.800 83 S HN 0.346 nan 8.310 nan 0.000 0.484 84 N N 1.398 120.027 118.700 -0.118 0.000 2.370 84 N HA 0.270 5.009 4.740 -0.000 0.000 0.198 84 N C -0.429 175.014 175.510 -0.110 0.000 1.156 84 N CA 0.117 53.121 53.050 -0.075 0.000 0.839 84 N CB -0.096 38.407 38.487 0.026 0.000 0.989 84 N HN 0.501 nan 8.380 nan 0.000 0.468 85 L N 1.155 122.256 121.223 -0.203 0.000 2.281 85 L HA 0.125 4.465 4.340 -0.000 0.000 0.285 85 L C 1.469 178.217 176.870 -0.204 0.000 1.074 85 L CA -0.279 54.447 54.840 -0.190 0.000 0.817 85 L CB 1.267 43.182 42.059 -0.241 0.000 1.168 85 L HN -0.143 nan 8.230 nan 0.000 0.434 86 Q N 1.220 120.942 119.800 -0.131 0.000 1.990 86 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 86 Q C 1.495 177.426 176.000 -0.116 0.000 0.980 86 Q CA 1.427 57.161 55.803 -0.114 0.000 0.832 86 Q CB -0.052 28.641 28.738 -0.075 0.000 0.897 86 Q HN 0.613 nan 8.270 nan 0.000 0.427 87 D N 0.192 120.537 120.400 -0.091 0.000 4.769 87 D HA -0.399 4.241 4.640 -0.000 0.000 0.434 87 D C 1.161 177.402 176.300 -0.099 0.000 1.471 87 D CA 2.295 56.247 54.000 -0.080 0.000 1.222 87 D CB -0.280 40.477 40.800 -0.072 0.000 0.703 87 D HN 0.375 nan 8.370 nan 0.000 0.751 88 Q N -0.131 119.569 119.800 -0.166 0.000 1.800 88 Q HA -0.361 3.979 4.340 -0.000 0.000 0.164 88 Q C 0.861 176.826 176.000 -0.058 0.000 0.736 88 Q CA 2.193 57.877 55.803 -0.198 0.000 1.603 88 Q CB -0.270 28.284 28.738 -0.307 0.000 2.040 88 Q HN 0.552 nan 8.270 nan 0.000 0.641 89 Q N -2.231 117.549 119.800 -0.033 0.000 1.134 89 Q HA -0.240 4.100 4.340 -0.000 0.000 0.391 89 Q C -0.298 175.718 176.000 0.026 0.000 1.017 89 Q CA 1.448 57.253 55.803 0.003 0.000 0.532 89 Q CB -1.416 27.334 28.738 0.019 0.000 5.001 89 Q HN 0.278 nan 8.270 nan 0.000 0.513 90 S N 0.514 116.244 115.700 0.049 0.000 2.383 90 S HA 0.355 4.825 4.470 -0.000 0.000 0.227 90 S C -0.175 174.491 174.600 0.110 0.000 1.261 90 S CA -0.349 57.895 58.200 0.073 0.000 1.262 90 S CB -0.341 62.888 63.200 0.049 0.000 0.992 90 S HN 0.259 nan 8.310 nan 0.000 0.491 91 I N 2.473 123.147 120.570 0.173 0.000 2.680 91 I HA -0.002 4.168 4.170 -0.000 0.000 0.286 91 I C 0.578 176.869 176.117 0.289 0.000 1.144 91 I CA -0.126 61.326 61.300 0.253 0.000 1.370 91 I CB -0.131 38.033 38.000 0.273 0.000 1.420 91 I HN 0.185 nan 8.210 nan 0.000 0.540 92 D N 5.573 126.033 120.400 0.100 0.000 2.417 92 D HA -0.065 4.575 4.640 -0.000 0.000 0.250 92 D C 1.220 177.418 176.300 -0.170 0.000 1.166 92 D CA 0.118 54.135 54.000 0.029 0.000 0.881 92 D CB 0.904 41.703 40.800 -0.000 0.000 1.164 92 D HN 0.625 nan 8.370 nan 0.000 0.467 93 E N 3.218 123.254 120.200 -0.273 0.000 2.160 93 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 93 E C 1.749 178.096 176.600 -0.422 0.000 0.991 93 E CA 1.175 57.137 56.400 -0.729 0.000 0.810 93 E CB 0.095 29.456 29.700 -0.564 0.000 0.742 93 E HN 0.541 nan 8.360 nan 0.000 0.466 94 R N 0.523 120.889 120.500 -0.224 0.000 2.193 94 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 94 R C 1.921 178.141 176.300 -0.134 0.000 1.110 94 R CA 1.382 57.386 56.100 -0.160 0.000 0.988 94 R CB -0.255 29.981 30.300 -0.106 0.000 0.871 94 R HN 0.091 nan 8.270 nan 0.000 0.458 95 R N 0.751 121.168 120.500 -0.138 0.000 2.236 95 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 95 R C 0.946 177.226 176.300 -0.032 0.000 1.036 95 R CA 1.131 57.191 56.100 -0.066 0.000 1.001 95 R CB 0.325 30.588 30.300 -0.061 0.000 0.896 95 R HN 0.320 nan 8.270 nan 0.000 0.464 96 V N -1.793 118.024 119.914 -0.161 0.000 3.039 96 V HA 0.271 4.391 4.120 -0.000 0.000 0.369 96 V C -0.158 175.963 176.094 0.046 0.000 1.344 96 V CA -0.326 61.925 62.300 -0.083 0.000 1.270 96 V CB 0.518 32.147 31.823 -0.325 0.000 1.284 96 V HN -0.133 nan 8.190 nan 0.000 0.518 97 T N 1.975 116.515 114.554 -0.025 0.000 2.792 97 T HA 0.490 4.840 4.350 -0.000 0.000 0.280 97 T C -0.710 173.670 174.700 -0.534 0.000 0.990 97 T CA -0.249 61.715 62.100 -0.226 0.000 0.960 97 T CB 1.492 70.225 68.868 -0.225 0.000 0.939 97 T HN 0.313 nan 8.240 nan 0.000 0.439 98 F N 4.372 123.732 119.950 -0.984 0.000 2.538 98 F HA 0.192 4.719 4.527 -0.000 0.000 0.382 98 F C 0.712 176.280 175.800 -0.387 0.000 1.069 98 F CA -0.822 56.523 58.000 -1.093 0.000 1.138 98 F CB 0.006 38.615 39.000 -0.651 0.000 1.068 98 F HN 0.548 nan 8.300 nan 0.000 0.556 99 L N 5.596 126.370 121.223 -0.748 0.000 2.529 99 L HA 0.295 4.635 4.340 -0.000 0.000 0.223 99 L C 1.471 177.996 176.870 -0.576 0.000 1.113 99 L CA 0.446 54.993 54.840 -0.488 0.000 0.861 99 L CB -1.014 40.876 42.059 -0.282 0.000 1.012 99 L HN 0.968 nan 8.230 nan 0.000 0.461 100 G N 0.100 108.142 108.800 -1.262 0.000 2.466 100 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 100 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 100 G C -0.720 173.853 174.900 -0.545 0.000 1.237 100 G CA -0.587 43.963 45.100 -0.917 0.000 0.954 100 G HN -0.047 nan 8.290 nan 0.000 0.580 101 F N 0.300 120.334 119.950 0.141 0.000 2.631 101 F HA 0.604 5.131 4.527 -0.000 0.000 0.328 101 F C 0.002 175.880 175.800 0.130 0.000 1.067 101 F CA -0.217 57.918 58.000 0.225 0.000 0.969 101 F CB 1.920 41.139 39.000 0.364 0.000 1.332 101 F HN 0.542 nan 8.300 nan 0.000 0.490 102 D N 0.817 121.421 120.400 0.340 0.000 2.336 102 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 102 D C 0.838 177.211 176.300 0.122 0.000 1.213 102 D CA 0.145 54.242 54.000 0.163 0.000 0.870 102 D CB 1.481 42.353 40.800 0.119 0.000 1.076 102 D HN 0.624 nan 8.370 nan 0.000 0.483 103 A N 4.054 126.927 122.820 0.089 0.000 1.958 103 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 103 A C 2.084 179.672 177.584 0.007 0.000 1.178 103 A CA 2.121 54.188 52.037 0.050 0.000 0.642 103 A CB -0.707 18.312 19.000 0.032 0.000 0.816 103 A HN 0.668 nan 8.150 nan 0.000 0.453 104 A N -1.199 121.620 122.820 -0.001 0.000 1.898 104 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 104 A C 2.223 179.785 177.584 -0.037 0.000 1.183 104 A CA 2.215 54.240 52.037 -0.020 0.000 0.622 104 A CB -0.638 18.352 19.000 -0.018 0.000 0.824 104 A HN 0.854 nan 8.150 nan 0.000 0.444 105 T N -3.948 110.585 114.554 -0.034 0.000 3.003 105 T HA 0.295 4.645 4.350 -0.000 0.000 0.261 105 T C 0.418 175.032 174.700 -0.144 0.000 1.003 105 T CA 0.347 62.406 62.100 -0.069 0.000 0.917 105 T CB 0.183 69.032 68.868 -0.033 0.000 1.084 105 T HN 0.412 nan 8.240 nan 0.000 0.522 106 E N 0.697 120.821 120.200 -0.127 0.000 3.157 106 E HA 0.544 4.894 4.350 -0.000 0.000 0.203 106 E C 1.351 177.789 176.600 -0.269 0.000 0.982 106 E CA -0.234 55.989 56.400 -0.294 0.000 1.217 106 E CB 0.731 30.448 29.700 0.028 0.000 1.123 106 E HN 0.470 nan 8.360 nan 0.000 0.457 107 A N 0.900 123.592 122.820 -0.213 0.000 1.933 107 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 107 A C 2.086 179.598 177.584 -0.120 0.000 1.175 107 A CA 1.147 53.121 52.037 -0.106 0.000 0.628 107 A CB -0.117 18.834 19.000 -0.082 0.000 0.814 107 A HN 0.160 nan 8.150 nan 0.000 0.444 108 R N -1.506 118.844 120.500 -0.250 0.000 2.096 108 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 108 R C 1.938 178.220 176.300 -0.030 0.000 1.127 108 R CA 1.777 57.778 56.100 -0.165 0.000 0.968 108 R CB -0.460 29.705 30.300 -0.224 0.000 0.861 108 R HN 0.660 nan 8.270 nan 0.000 0.440 109 Y N 0.125 120.288 120.300 -0.230 0.000 2.220 109 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 109 Y C 2.050 177.899 175.900 -0.085 0.000 1.129 109 Y CA 0.008 57.859 58.100 -0.415 0.000 1.161 109 Y CB -1.005 36.738 38.460 -1.195 0.000 0.997 109 Y HN 0.002 nan 8.280 nan 0.000 0.522 110 L N 0.536 121.893 121.223 0.223 0.000 2.042 110 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 110 L C 2.384 179.421 176.870 0.279 0.000 1.076 110 L CA 2.257 57.313 54.840 0.361 0.000 0.749 110 L CB -1.228 41.002 42.059 0.285 0.000 0.893 110 L HN 0.219 nan 8.230 nan 0.000 0.432 111 G N -2.097 106.824 108.800 0.201 0.000 2.422 111 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 111 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 111 G C 1.541 176.599 174.900 0.263 0.000 1.146 111 G CA 0.902 46.118 45.100 0.194 0.000 0.769 111 G HN 0.504 nan 8.290 nan 0.000 0.547 112 Y N 1.003 121.385 120.300 0.137 0.000 2.263 112 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 112 Y C 2.857 178.891 175.900 0.224 0.000 1.130 112 Y CA 0.891 59.084 58.100 0.156 0.000 1.179 112 Y CB -0.221 38.299 38.460 0.099 0.000 0.998 112 Y HN 0.040 nan 8.280 nan 0.000 0.532 113 V N 0.448 120.524 119.914 0.270 0.000 2.287 113 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 113 V C 2.417 178.516 176.094 0.008 0.000 1.053 113 V CA 2.393 64.766 62.300 0.122 0.000 1.027 113 V CB -0.576 31.390 31.823 0.238 0.000 0.646 113 V HN 0.313 nan 8.190 nan 0.000 0.447 114 R N -1.227 119.348 120.500 0.125 0.000 2.081 114 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 114 R C 2.212 178.570 176.300 0.098 0.000 1.131 114 R CA 1.992 58.178 56.100 0.144 0.000 0.960 114 R CB -0.491 29.930 30.300 0.201 0.000 0.856 114 R HN 0.548 nan 8.270 nan 0.000 0.436 115 F N 0.875 120.796 119.950 -0.048 0.000 2.102 115 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 115 F C 2.142 177.834 175.800 -0.180 0.000 1.105 115 F CA 1.456 59.395 58.000 -0.102 0.000 1.239 115 F CB -0.003 38.928 39.000 -0.115 0.000 0.991 115 F HN -0.088 nan 8.300 nan 0.000 0.474 116 M N -0.344 119.162 119.600 -0.157 0.000 2.159 116 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 116 M C 2.148 178.307 176.300 -0.235 0.000 1.063 116 M CA 1.129 56.278 55.300 -0.252 0.000 1.110 116 M CB -1.260 31.200 32.600 -0.235 0.000 1.374 116 M HN 0.099 nan 8.290 nan 0.000 0.411 117 V N 0.634 120.449 119.914 -0.165 0.000 2.331 117 V HA -0.166 3.954 4.120 -0.000 0.000 0.242 117 V C 2.035 178.058 176.094 -0.119 0.000 1.034 117 V CA 1.398 63.629 62.300 -0.115 0.000 1.027 117 V CB -0.624 31.192 31.823 -0.011 0.000 0.667 117 V HN 0.386 nan 8.190 nan 0.000 0.457 118 N N -0.112 118.528 118.700 -0.100 0.000 2.333 118 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 118 N C 1.571 176.976 175.510 -0.174 0.000 1.018 118 N CA 1.064 54.062 53.050 -0.087 0.000 0.882 118 N CB 0.122 38.599 38.487 -0.017 0.000 0.984 118 N HN 0.343 nan 8.380 nan 0.000 0.434 119 V N 1.332 121.046 119.914 -0.334 0.000 2.521 119 V HA 0.030 4.150 4.120 -0.000 0.000 0.239 119 V C 1.906 177.740 176.094 -0.433 0.000 1.053 119 V CA 0.951 62.979 62.300 -0.453 0.000 1.073 119 V CB -0.159 31.153 31.823 -0.851 0.000 0.746 119 V HN 0.090 nan 8.190 nan 0.000 0.476 120 E N 0.690 120.578 120.200 -0.521 0.000 2.208 120 E HA 0.031 4.381 4.350 -0.000 0.000 0.193 120 E C 1.791 178.241 176.600 -0.250 0.000 0.988 120 E CA 1.001 57.191 56.400 -0.349 0.000 0.828 120 E CB -0.246 29.265 29.700 -0.315 0.000 0.763 120 E HN 0.682 nan 8.360 nan 0.000 0.478 121 G N 2.066 110.720 108.800 -0.243 0.000 2.149 121 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.235 121 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.235 121 G C 0.200 174.952 174.900 -0.247 0.000 1.018 121 G CA 0.468 45.444 45.100 -0.206 0.000 0.728 121 G HN 0.243 nan 8.290 nan 0.000 0.508 122 R N -0.921 119.403 120.500 -0.293 0.000 2.536 122 R HA 0.537 4.877 4.340 -0.000 0.000 0.279 122 R C 0.889 176.932 176.300 -0.427 0.000 1.001 122 R CA -0.695 55.136 56.100 -0.449 0.000 1.027 122 R CB 0.270 30.261 30.300 -0.514 0.000 1.096 122 R HN 0.586 nan 8.270 nan 0.000 0.502 123 Y N 0.168 120.226 120.300 -0.403 0.000 3.825 123 Y HA -0.282 4.268 4.550 -0.000 0.000 0.221 123 Y C 1.486 177.174 175.900 -0.355 0.000 1.195 123 Y CA 1.238 58.966 58.100 -0.620 0.000 1.699 123 Y CB -2.594 35.151 38.460 -1.192 0.000 1.531 123 Y HN 0.824 nan 8.280 nan 0.000 0.640 124 T N -4.980 109.446 114.554 -0.213 0.000 2.962 124 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 124 T C 1.281 175.895 174.700 -0.144 0.000 1.088 124 T CA 1.792 63.776 62.100 -0.193 0.000 1.127 124 T CB -0.180 68.505 68.868 -0.304 0.000 0.883 124 T HN 0.599 nan 8.240 nan 0.000 0.493 125 H N -0.127 119.050 119.070 0.179 0.000 2.551 125 H HA 0.293 4.848 4.556 -0.000 0.000 0.266 125 H C 0.028 175.553 175.328 0.329 0.000 0.977 125 H CA -0.752 55.427 56.048 0.218 0.000 1.163 125 H CB -0.398 29.477 29.762 0.188 0.000 1.381 125 H HN 0.335 nan 8.280 nan 0.000 0.581 126 F N 2.088 122.153 119.950 0.192 0.000 2.572 126 F HA -0.015 4.512 4.527 -0.000 0.000 0.370 126 F C 1.147 177.021 175.800 0.123 0.000 1.103 126 F CA -0.796 57.311 58.000 0.178 0.000 1.286 126 F CB 0.247 39.436 39.000 0.315 0.000 1.105 126 F HN -0.014 nan 8.300 nan 0.000 0.583 127 D N 2.607 123.068 120.400 0.102 0.000 2.339 127 D HA 0.242 4.882 4.640 -0.000 0.000 0.256 127 D C 0.553 176.709 176.300 -0.240 0.000 1.214 127 D CA -0.012 53.954 54.000 -0.057 0.000 0.877 127 D CB 1.113 41.843 40.800 -0.116 0.000 1.111 127 D HN 0.580 nan 8.370 nan 0.000 0.478 128 A N 3.461 125.999 122.820 -0.470 0.000 2.238 128 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 128 A C 1.380 178.508 177.584 -0.760 0.000 1.177 128 A CA 0.670 51.983 52.037 -1.207 0.000 0.804 128 A CB -0.823 17.604 19.000 -0.956 0.000 0.823 128 A HN 0.959 nan 8.150 nan 0.000 0.482 129 G N -0.608 107.937 108.800 -0.426 0.000 2.601 129 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 129 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 129 G C 0.874 175.612 174.900 -0.270 0.000 1.289 129 G CA 1.021 45.947 45.100 -0.290 0.000 0.920 129 G HN 1.252 nan 8.290 nan 0.000 0.571 130 T N -4.154 110.224 114.554 -0.294 0.000 3.044 130 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 130 T C 1.204 175.568 174.700 -0.560 0.000 1.081 130 T CA 1.713 63.555 62.100 -0.431 0.000 1.040 130 T CB 0.091 68.628 68.868 -0.553 0.000 0.962 130 T HN 0.808 nan 8.240 nan 0.000 0.506 131 H N 0.415 119.431 119.070 -0.089 0.000 2.549 131 H HA 0.523 5.079 4.556 -0.000 0.000 0.253 131 H C 1.190 176.496 175.328 -0.037 0.000 1.170 131 H CA -0.402 55.618 56.048 -0.047 0.000 0.943 131 H CB 0.316 30.062 29.762 -0.025 0.000 1.849 131 H HN 0.397 nan 8.280 nan 0.000 0.603 132 G N 0.765 109.536 108.800 -0.047 0.000 2.371 132 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.299 132 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.299 132 G C 0.123 175.104 174.900 0.135 0.000 1.014 132 G CA 0.590 45.667 45.100 -0.038 0.000 1.097 132 G HN 0.572 nan 8.290 nan 0.000 0.512 133 F N -2.856 117.112 119.950 0.030 0.000 2.884 133 F HA -0.185 4.342 4.527 -0.000 0.000 0.294 133 F C 0.966 176.771 175.800 0.008 0.000 0.723 133 F CA 0.643 58.626 58.000 -0.027 0.000 1.294 133 F CB -1.920 37.101 39.000 0.035 0.000 1.551 133 F HN 0.608 nan 8.300 nan 0.000 0.363 134 N N 1.460 120.265 118.700 0.174 0.000 2.482 134 N HA 0.557 5.297 4.740 -0.000 0.000 0.242 134 N C 0.857 176.415 175.510 0.079 0.000 1.100 134 N CA 0.632 53.766 53.050 0.141 0.000 0.946 134 N CB 1.076 39.628 38.487 0.109 0.000 1.227 134 N HN 0.259 nan 8.380 nan 0.000 0.508 135 A N 3.144 125.993 122.820 0.048 0.000 2.172 135 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 135 A C 1.014 178.600 177.584 0.002 0.000 1.154 135 A CA 0.930 52.961 52.037 -0.009 0.000 0.701 135 A CB -0.492 18.470 19.000 -0.063 0.000 0.789 135 A HN 0.871 nan 8.150 nan 0.000 0.465 136 Q N -2.042 117.767 119.800 0.015 0.000 2.406 136 Q HA -0.196 4.144 4.340 -0.000 0.000 0.236 136 Q C 0.217 176.216 176.000 -0.002 0.000 0.799 136 Q CA 1.225 57.023 55.803 -0.009 0.000 1.286 136 Q CB -2.349 26.366 28.738 -0.037 0.000 1.615 136 Q HN 0.656 nan 8.270 nan 0.000 0.621 137 T N -0.959 113.600 114.554 0.008 0.000 2.956 137 T HA 0.526 4.876 4.350 -0.000 0.000 0.312 137 T C -2.912 171.808 174.700 0.032 0.000 1.151 137 T CA -1.935 60.170 62.100 0.010 0.000 1.024 137 T CB 1.906 70.768 68.868 -0.010 0.000 1.140 137 T HN -0.238 nan 8.240 nan 0.000 0.473 138 P HA 0.274 nan 4.420 nan 0.000 0.268 138 P C 0.195 177.537 177.300 0.071 0.000 1.204 138 P CA -0.237 62.932 63.100 0.115 0.000 0.768 138 P CB 0.374 32.141 31.700 0.112 0.000 0.842 139 M N 0.391 120.066 119.600 0.124 0.000 2.296 139 M HA 0.061 4.541 4.480 -0.000 0.000 0.291 139 M C 1.653 177.889 176.300 -0.107 0.000 1.013 139 M CA 0.148 55.312 55.300 -0.227 0.000 1.089 139 M CB -0.766 31.402 32.600 -0.720 0.000 1.677 139 M HN 0.497 nan 8.290 nan 0.000 0.584 140 W N 3.047 124.497 121.300 0.250 0.000 2.290 140 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 140 W C 1.501 178.141 176.519 0.202 0.000 1.272 140 W CA 2.273 59.848 57.345 0.384 0.000 1.262 140 W CB -0.239 29.462 29.460 0.402 0.000 1.151 140 W HN 0.336 nan 8.180 nan 0.000 0.473 141 E N 0.059 120.407 120.200 0.245 0.000 2.058 141 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 141 E C 1.989 178.577 176.600 -0.021 0.000 0.997 141 E CA 1.887 58.350 56.400 0.104 0.000 0.801 141 E CB -0.377 29.417 29.700 0.156 0.000 0.746 141 E HN 0.021 nan 8.360 nan 0.000 0.450 142 K N 0.608 120.972 120.400 -0.059 0.000 2.032 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 142 K C 1.867 178.438 176.600 -0.049 0.000 1.048 142 K CA 1.475 57.707 56.287 -0.091 0.000 0.927 142 K CB -0.551 31.845 32.500 -0.175 0.000 0.712 142 K HN 0.107 nan 8.250 nan 0.000 0.441 143 Y N 1.291 121.560 120.300 -0.052 0.000 2.256 143 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 143 Y C 2.249 178.042 175.900 -0.179 0.000 1.155 143 Y CA 1.099 59.141 58.100 -0.097 0.000 1.203 143 Y CB -0.559 37.852 38.460 -0.081 0.000 0.980 143 Y HN 0.195 nan 8.280 nan 0.000 0.530 144 Q N 0.148 119.877 119.800 -0.119 0.000 2.124 144 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 144 Q C 2.310 178.291 176.000 -0.032 0.000 0.977 144 Q CA 1.276 56.994 55.803 -0.142 0.000 0.850 144 Q CB -0.455 28.178 28.738 -0.176 0.000 0.901 144 Q HN 0.495 nan 8.270 nan 0.000 0.429 145 R N -0.241 120.250 120.500 -0.015 0.000 2.075 145 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 145 R C 2.453 178.758 176.300 0.009 0.000 1.126 145 R CA 1.247 57.350 56.100 0.004 0.000 0.963 145 R CB -0.222 30.080 30.300 0.004 0.000 0.858 145 R HN 0.272 nan 8.270 nan 0.000 0.435 146 M N 0.513 120.117 119.600 0.007 0.000 2.086 146 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 146 M C 2.281 178.571 176.300 -0.015 0.000 1.067 146 M CA 1.680 56.967 55.300 -0.022 0.000 1.116 146 M CB -0.379 32.193 32.600 -0.046 0.000 1.348 146 M HN 0.137 nan 8.290 nan 0.000 0.407 147 L N 0.001 121.225 121.223 0.002 0.000 2.042 147 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 147 L C 2.427 179.357 176.870 0.100 0.000 1.076 147 L CA 1.335 56.206 54.840 0.053 0.000 0.749 147 L CB -0.961 41.155 42.059 0.096 0.000 0.893 147 L HN 0.525 nan 8.230 nan 0.000 0.432 148 N N 0.081 118.834 118.700 0.088 0.000 2.069 148 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 148 N C 1.795 177.348 175.510 0.072 0.000 1.031 148 N CA 1.709 54.812 53.050 0.089 0.000 0.852 148 N CB 0.164 38.684 38.487 0.054 0.000 1.018 148 N HN 0.096 nan 8.380 nan 0.000 0.423 149 V N 0.039 119.985 119.914 0.053 0.000 2.307 149 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 149 V C 2.015 178.152 176.094 0.071 0.000 1.045 149 V CA 1.651 63.979 62.300 0.047 0.000 1.024 149 V CB -0.882 30.959 31.823 0.029 0.000 0.651 149 V HN 0.504 nan 8.190 nan 0.000 0.449 150 W N 1.080 122.276 121.300 -0.174 0.000 2.333 150 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 150 W C 2.633 179.035 176.519 -0.196 0.000 1.215 150 W CA 1.970 59.164 57.345 -0.252 0.000 1.278 150 W CB -0.716 28.495 29.460 -0.415 0.000 1.154 150 W HN 0.336 nan 8.180 nan 0.000 0.486 151 H N -0.260 118.699 119.070 -0.186 0.000 2.521 151 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 151 H C 2.038 177.247 175.328 -0.199 0.000 1.034 151 H CA 1.477 57.323 56.048 -0.338 0.000 1.278 151 H CB -0.953 28.683 29.762 -0.209 0.000 1.386 151 H HN 0.279 nan 8.280 nan 0.000 0.567 152 A N 0.225 123.042 122.820 -0.005 0.000 2.178 152 A HA 0.037 4.357 4.320 -0.000 0.000 0.211 152 A C 1.211 178.777 177.584 -0.030 0.000 1.157 152 A CA -0.191 51.840 52.037 -0.010 0.000 0.780 152 A CB -0.192 18.814 19.000 0.010 0.000 0.828 152 A HN 0.267 nan 8.150 nan 0.000 0.476 153 C N 1.136 120.402 119.300 -0.057 0.000 2.632 153 C HA 0.321 4.781 4.460 -0.000 0.000 0.415 153 C C -1.073 173.884 174.990 -0.055 0.000 1.332 153 C CA -0.547 58.446 59.018 -0.042 0.000 1.874 153 C CB 0.367 28.090 27.740 -0.029 0.000 2.596 153 C HN 0.441 nan 8.230 nan 0.000 0.590 154 P HA 0.022 nan 4.420 nan 0.000 0.245 154 P C 0.096 177.395 177.300 -0.003 0.000 1.212 154 P CA 0.682 63.772 63.100 -0.017 0.000 0.774 154 P CB 0.075 31.773 31.700 -0.003 0.000 0.999 155 R N 0.163 120.666 120.500 0.004 0.000 2.548 155 R HA 0.262 4.602 4.340 -0.000 0.000 0.280 155 R C 0.022 176.333 176.300 0.018 0.000 1.061 155 R CA -0.373 55.754 56.100 0.044 0.000 0.915 155 R CB 1.117 31.469 30.300 0.086 0.000 1.210 155 R HN -0.233 nan 8.270 nan 0.000 0.442 156 Q N 1.779 121.581 119.800 0.003 0.000 2.392 156 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 156 Q C -0.764 175.156 176.000 -0.134 0.000 0.917 156 Q CA 0.625 56.322 55.803 -0.176 0.000 0.939 156 Q CB 0.513 28.897 28.738 -0.590 0.000 1.063 156 Q HN 0.445 nan 8.270 nan 0.000 0.516 157 Y N -0.941 119.414 120.300 0.091 0.000 2.570 157 Y HA 0.273 4.823 4.550 -0.000 0.000 0.345 157 Y C -0.182 175.678 175.900 -0.066 0.000 1.014 157 Y CA -1.338 56.729 58.100 -0.054 0.000 1.063 157 Y CB 1.177 39.519 38.460 -0.197 0.000 1.272 157 Y HN 0.087 nan 8.280 nan 0.000 0.477 158 H N 0.627 119.825 119.070 0.213 0.000 2.680 158 H HA -0.163 4.393 4.556 -0.000 0.000 0.328 158 H C -1.065 174.314 175.328 0.085 0.000 1.139 158 H CA 0.168 56.288 56.048 0.119 0.000 1.124 158 H CB -1.590 28.237 29.762 0.109 0.000 1.584 158 H HN 0.494 nan 8.280 nan 0.000 0.410 159 L N 0.870 122.163 121.223 0.117 0.000 2.418 159 L HA 0.198 4.538 4.340 -0.000 0.000 0.265 159 L C 1.339 178.250 176.870 0.068 0.000 1.143 159 L CA -0.208 54.682 54.840 0.083 0.000 0.809 159 L CB 1.001 43.090 42.059 0.050 0.000 1.124 159 L HN 0.457 nan 8.230 nan 0.000 0.456 160 S N 1.203 116.935 115.700 0.053 0.000 2.600 160 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 160 S C 1.020 175.639 174.600 0.032 0.000 1.325 160 S CA -0.160 58.061 58.200 0.036 0.000 1.002 160 S CB 1.394 64.612 63.200 0.029 0.000 0.921 160 S HN 0.695 nan 8.310 nan 0.000 0.554 161 A N 1.645 124.479 122.820 0.024 0.000 2.015 161 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 161 A C 2.098 179.698 177.584 0.028 0.000 1.163 161 A CA 1.092 53.148 52.037 0.031 0.000 0.646 161 A CB -1.001 18.011 19.000 0.021 0.000 0.806 161 A HN 0.881 nan 8.150 nan 0.000 0.448 162 N N 0.380 119.092 118.700 0.021 0.000 2.025 162 N HA -0.199 4.541 4.740 -0.000 0.000 0.194 162 N C 1.629 177.151 175.510 0.019 0.000 1.044 162 N CA 1.824 54.885 53.050 0.018 0.000 0.851 162 N CB -0.488 38.008 38.487 0.015 0.000 1.036 162 N HN 0.658 nan 8.380 nan 0.000 0.422 163 E N 1.029 121.243 120.200 0.023 0.000 2.038 163 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 163 E C 2.236 178.845 176.600 0.014 0.000 1.000 163 E CA 0.738 57.153 56.400 0.025 0.000 0.803 163 E CB -0.192 29.530 29.700 0.038 0.000 0.750 163 E HN 0.316 nan 8.360 nan 0.000 0.448 164 I N 1.629 122.207 120.570 0.013 0.000 2.145 164 I HA -0.344 3.826 4.170 -0.000 0.000 0.244 164 I C 2.193 178.303 176.117 -0.013 0.000 1.075 164 I CA 0.991 62.287 61.300 -0.007 0.000 1.332 164 I CB -0.407 37.612 38.000 0.033 0.000 1.033 164 I HN 0.152 nan 8.210 nan 0.000 0.410 165 N N 0.453 119.158 118.700 0.008 0.000 2.188 165 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 165 N C 1.874 177.382 175.510 -0.004 0.000 1.018 165 N CA 1.174 54.227 53.050 0.005 0.000 0.858 165 N CB -0.161 38.335 38.487 0.015 0.000 0.989 165 N HN 0.509 nan 8.380 nan 0.000 0.426 166 Q N 0.353 120.153 119.800 -0.001 0.000 2.084 166 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 166 Q C 2.110 178.103 176.000 -0.011 0.000 0.978 166 Q CA 0.996 56.799 55.803 -0.000 0.000 0.844 166 Q CB -0.056 28.686 28.738 0.008 0.000 0.898 166 Q HN 0.383 nan 8.270 nan 0.000 0.426 167 I N 1.263 121.818 120.570 -0.025 0.000 2.113 167 I HA -0.286 3.884 4.170 -0.000 0.000 0.238 167 I C 2.485 178.557 176.117 -0.075 0.000 1.070 167 I CA 1.278 62.543 61.300 -0.059 0.000 1.332 167 I CB -0.540 37.393 38.000 -0.111 0.000 1.044 167 I HN 0.282 nan 8.210 nan 0.000 0.402 168 I N -0.879 119.642 120.570 -0.081 0.000 2.454 168 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 168 I C 1.574 177.677 176.117 -0.023 0.000 1.156 168 I CA 1.711 62.976 61.300 -0.059 0.000 1.433 168 I CB -0.663 37.305 38.000 -0.053 0.000 1.082 168 I HN 0.279 nan 8.210 nan 0.000 0.432 169 N N 2.110 120.800 118.700 -0.017 0.000 2.461 169 N HA 0.192 4.931 4.740 -0.000 0.000 0.188 169 N C 1.050 176.557 175.510 -0.005 0.000 1.134 169 N CA 0.663 53.709 53.050 -0.008 0.000 0.878 169 N CB 0.048 38.533 38.487 -0.003 0.000 0.972 169 N HN 0.526 nan 8.380 nan 0.000 0.456 170 A N 0.000 122.815 122.820 -0.008 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 170 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486