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_N 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 0.000 175.987 176.000 -0.022 0.000 1.003 3 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 3 Q CB 0.000 28.721 28.738 -0.027 0.000 1.108 4 E N 1.218 121.399 120.200 -0.031 0.000 2.376 4 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 4 E C -0.207 176.378 176.600 -0.025 0.000 1.009 4 E CA 0.076 56.461 56.400 -0.025 0.000 0.902 4 E CB 0.940 30.624 29.700 -0.026 0.000 0.972 4 E HN 0.476 nan 8.360 nan 0.000 0.439 5 S N 2.588 118.284 115.700 -0.007 0.000 2.573 5 S HA -0.051 4.419 4.470 -0.000 0.000 0.277 5 S C 1.426 176.027 174.600 0.002 0.000 1.346 5 S CA 0.224 58.428 58.200 0.006 0.000 1.034 5 S CB 0.876 64.087 63.200 0.017 0.000 0.879 5 S HN 0.721 nan 8.310 nan 0.000 0.528 6 T N 2.908 117.473 114.554 0.018 0.000 2.849 6 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 6 T C 1.792 176.507 174.700 0.025 0.000 1.066 6 T CA 1.605 63.718 62.100 0.022 0.000 1.130 6 T CB -0.451 68.454 68.868 0.061 0.000 0.864 6 T HN 0.683 nan 8.240 nan 0.000 0.481 7 M N 0.794 120.411 119.600 0.029 0.000 2.358 7 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 7 M C 1.854 178.164 176.300 0.016 0.000 1.064 7 M CA 1.205 56.522 55.300 0.028 0.000 1.093 7 M CB -0.238 32.380 32.600 0.030 0.000 1.401 7 M HN 0.184 nan 8.290 nan 0.000 0.440 8 E N 0.741 120.946 120.200 0.008 0.000 2.479 8 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 8 E C 0.613 177.210 176.600 -0.004 0.000 1.049 8 E CA 0.033 56.433 56.400 0.001 0.000 0.870 8 E CB -0.290 29.408 29.700 -0.003 0.000 0.944 8 E HN 0.615 nan 8.360 nan 0.000 0.492 9 M N 0.720 120.318 119.600 -0.003 0.000 2.245 9 M HA 0.128 4.608 4.480 -0.000 0.000 0.330 9 M C 0.601 176.897 176.300 -0.006 0.000 1.098 9 M CA -0.030 55.264 55.300 -0.009 0.000 1.172 9 M CB 0.310 32.904 32.600 -0.008 0.000 1.467 9 M HN -0.185 nan 8.290 nan 0.000 0.454 10 T N -0.486 114.062 114.554 -0.011 0.000 2.849 10 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 10 T C 0.801 175.497 174.700 -0.007 0.000 1.004 10 T CA -0.609 61.485 62.100 -0.009 0.000 1.021 10 T CB 0.584 69.445 68.868 -0.012 0.000 1.013 10 T HN 0.769 nan 8.240 nan 0.000 0.527 11 N N 0.713 119.409 118.700 -0.006 0.000 2.223 11 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 11 N C 2.179 177.684 175.510 -0.008 0.000 1.016 11 N CA 1.432 54.479 53.050 -0.006 0.000 0.863 11 N CB -1.025 37.459 38.487 -0.005 0.000 0.983 11 N HN 0.820 nan 8.380 nan 0.000 0.429 12 A N 1.074 123.887 122.820 -0.011 0.000 1.883 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 12 A C 2.132 179.706 177.584 -0.017 0.000 1.186 12 A CA 1.537 53.566 52.037 -0.014 0.000 0.624 12 A CB -0.673 18.318 19.000 -0.016 0.000 0.822 12 A HN 0.366 nan 8.150 nan 0.000 0.444 13 Q N -0.909 118.880 119.800 -0.018 0.000 2.124 13 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 13 Q C 2.340 178.334 176.000 -0.010 0.000 0.977 13 Q CA 1.188 56.979 55.803 -0.021 0.000 0.850 13 Q CB -0.172 28.552 28.738 -0.024 0.000 0.901 13 Q HN 0.526 nan 8.270 nan 0.000 0.429 14 R N 0.293 120.792 120.500 -0.001 0.000 2.081 14 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 14 R C 2.242 178.549 176.300 0.011 0.000 1.131 14 R CA 0.929 57.036 56.100 0.012 0.000 0.960 14 R CB -0.593 29.711 30.300 0.008 0.000 0.856 14 R HN 0.231 nan 8.270 nan 0.000 0.436 15 L N 1.141 122.364 121.223 -0.001 0.000 2.072 15 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 15 L C 2.151 179.012 176.870 -0.015 0.000 1.079 15 L CA 1.346 56.183 54.840 -0.004 0.000 0.752 15 L CB -0.332 41.722 42.059 -0.009 0.000 0.906 15 L HN 0.039 nan 8.230 nan 0.000 0.436 16 I N -1.099 119.455 120.570 -0.027 0.000 2.163 16 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 16 I C 2.361 178.432 176.117 -0.078 0.000 1.085 16 I CA 1.424 62.694 61.300 -0.049 0.000 1.347 16 I CB -0.324 37.645 38.000 -0.051 0.000 1.044 16 I HN 0.253 nan 8.210 nan 0.000 0.408 17 L N -0.311 120.877 121.223 -0.060 0.000 2.027 17 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 17 L C 2.781 179.619 176.870 -0.053 0.000 1.074 17 L CA 1.511 56.293 54.840 -0.098 0.000 0.745 17 L CB -0.565 41.515 42.059 0.036 0.000 0.898 17 L HN 0.250 nan 8.230 nan 0.000 0.433 18 S N 0.203 115.944 115.700 0.069 0.000 2.359 18 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 18 S C 1.881 176.512 174.600 0.051 0.000 1.035 18 S CA 1.839 60.112 58.200 0.122 0.000 1.018 18 S CB -0.285 62.958 63.200 0.072 0.000 0.876 18 S HN 0.430 nan 8.310 nan 0.000 0.448 19 N N 1.375 120.068 118.700 -0.012 0.000 2.094 19 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 19 N C 1.936 177.392 175.510 -0.090 0.000 1.023 19 N CA 1.562 54.589 53.050 -0.039 0.000 0.857 19 N CB -0.661 37.798 38.487 -0.045 0.000 1.013 19 N HN 0.641 nan 8.380 nan 0.000 0.426 20 Q N -0.651 119.040 119.800 -0.182 0.000 2.084 20 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 20 Q C 1.631 177.436 176.000 -0.326 0.000 0.978 20 Q CA 1.200 56.825 55.803 -0.297 0.000 0.844 20 Q CB -0.236 28.239 28.738 -0.438 0.000 0.898 20 Q HN 0.485 nan 8.270 nan 0.000 0.426 21 Y N 1.011 121.259 120.300 -0.086 0.000 2.274 21 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 21 Y C 2.052 177.901 175.900 -0.086 0.000 1.145 21 Y CA 0.901 58.942 58.100 -0.098 0.000 1.203 21 Y CB -0.115 38.352 38.460 0.011 0.000 0.984 21 Y HN 0.013 nan 8.280 nan 0.000 0.533 22 K N -0.476 119.966 120.400 0.070 0.000 2.057 22 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 22 K C 2.058 178.648 176.600 -0.018 0.000 1.050 22 K CA 1.628 57.937 56.287 0.036 0.000 0.935 22 K CB -0.266 32.250 32.500 0.026 0.000 0.715 22 K HN 0.306 nan 8.250 nan 0.000 0.439 23 M N 0.219 119.779 119.600 -0.066 0.000 2.132 23 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 23 M C 2.263 178.489 176.300 -0.123 0.000 1.065 23 M CA 1.612 56.863 55.300 -0.082 0.000 1.122 23 M CB -0.307 32.236 32.600 -0.095 0.000 1.365 23 M HN 0.160 nan 8.290 nan 0.000 0.411 24 M N -0.647 118.809 119.600 -0.241 0.000 2.159 24 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 24 M C 2.044 178.180 176.300 -0.273 0.000 1.063 24 M CA 1.562 56.601 55.300 -0.434 0.000 1.110 24 M CB -0.707 31.329 32.600 -0.939 0.000 1.374 24 M HN 0.242 nan 8.290 nan 0.000 0.411 25 T N 0.641 115.152 114.554 -0.073 0.000 2.746 25 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 25 T C 1.755 176.513 174.700 0.098 0.000 1.039 25 T CA 1.344 63.552 62.100 0.181 0.000 1.142 25 T CB -0.182 68.797 68.868 0.185 0.000 0.866 25 T HN 0.376 nan 8.240 nan 0.000 0.444 26 M N 0.371 119.992 119.600 0.035 0.000 2.086 26 M HA 0.006 4.486 4.480 -0.000 0.000 0.261 26 M C 2.107 178.423 176.300 0.027 0.000 1.067 26 M CA 1.614 56.929 55.300 0.025 0.000 1.116 26 M CB -0.482 32.120 32.600 0.004 0.000 1.348 26 M HN 0.182 nan 8.290 nan 0.000 0.407 27 L N -1.077 120.153 121.223 0.011 0.000 2.240 27 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 27 L C 0.534 177.437 176.870 0.056 0.000 1.106 27 L CA 0.511 55.362 54.840 0.017 0.000 0.793 27 L CB -0.095 41.957 42.059 -0.012 0.000 0.927 27 L HN 0.211 nan 8.230 nan 0.000 0.446 28 D N -0.915 119.550 120.400 0.109 0.000 2.849 28 D HA 0.120 4.760 4.640 -0.000 0.000 0.314 28 D C -1.700 174.731 176.300 0.218 0.000 1.210 28 D CA -1.637 52.470 54.000 0.178 0.000 0.756 28 D CB 0.667 41.628 40.800 0.268 0.000 1.222 28 D HN -0.130 nan 8.370 nan 0.000 0.521 29 P HA -0.169 nan 4.420 nan 0.000 0.218 29 P C 1.333 178.674 177.300 0.069 0.000 1.146 29 P CA 0.826 63.989 63.100 0.106 0.000 0.813 29 P CB 0.251 31.991 31.700 0.067 0.000 0.778 30 A N 0.394 123.247 122.820 0.054 0.000 1.978 30 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 30 A C 1.874 179.436 177.584 -0.035 0.000 1.170 30 A CA 1.492 53.537 52.037 0.014 0.000 0.636 30 A CB -0.993 18.017 19.000 0.016 0.000 0.810 30 A HN 0.184 nan 8.150 nan 0.000 0.448 31 N N -0.456 118.204 118.700 -0.067 0.000 2.279 31 N HA 0.309 5.049 4.740 -0.000 0.000 0.226 31 N C 1.336 176.593 175.510 -0.423 0.000 1.126 31 N CA 0.689 53.550 53.050 -0.315 0.000 0.846 31 N CB 0.299 38.467 38.487 -0.532 0.000 1.050 31 N HN 0.425 nan 8.380 nan 0.000 0.502 32 A N 1.334 124.101 122.820 -0.088 0.000 1.927 32 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 32 A C 2.120 179.680 177.584 -0.039 0.000 1.185 32 A CA 1.724 53.781 52.037 0.034 0.000 0.639 32 A CB -0.434 18.602 19.000 0.060 0.000 0.820 32 A HN 0.472 nan 8.150 nan 0.000 0.451 33 E N -0.460 119.685 120.200 -0.092 0.000 2.058 33 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 33 E C 2.308 178.835 176.600 -0.123 0.000 0.997 33 E CA 1.394 57.744 56.400 -0.083 0.000 0.801 33 E CB -0.212 29.443 29.700 -0.075 0.000 0.746 33 E HN 0.639 nan 8.360 nan 0.000 0.450 34 R N -0.801 119.558 120.500 -0.234 0.000 2.073 34 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 34 R C 2.220 178.404 176.300 -0.193 0.000 1.134 34 R CA 1.794 57.739 56.100 -0.259 0.000 0.952 34 R CB -0.318 29.746 30.300 -0.392 0.000 0.850 34 R HN 0.255 nan 8.270 nan 0.000 0.433 35 Y N 0.090 120.364 120.300 -0.043 0.000 2.200 35 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 35 Y C 2.442 178.260 175.900 -0.136 0.000 1.137 35 Y CA 1.143 59.207 58.100 -0.061 0.000 1.163 35 Y CB -0.674 37.851 38.460 0.108 0.000 0.988 35 Y HN 0.057 nan 8.280 nan 0.000 0.518 36 R N 1.318 121.857 120.500 0.065 0.000 2.092 36 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 36 R C 2.353 178.624 176.300 -0.047 0.000 1.119 36 R CA 1.556 57.667 56.100 0.018 0.000 0.970 36 R CB -0.486 29.827 30.300 0.021 0.000 0.864 36 R HN 0.359 nan 8.270 nan 0.000 0.440 37 R N -0.097 120.360 120.500 -0.070 0.000 2.073 37 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 37 R C 2.079 178.304 176.300 -0.126 0.000 1.134 37 R CA 1.755 57.811 56.100 -0.073 0.000 0.952 37 R CB -0.402 29.860 30.300 -0.063 0.000 0.850 37 R HN 0.311 nan 8.270 nan 0.000 0.433 38 L N 0.673 121.747 121.223 -0.249 0.000 2.093 38 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 38 L C 2.917 179.553 176.870 -0.391 0.000 1.085 38 L CA 1.502 56.093 54.840 -0.415 0.000 0.755 38 L CB -0.476 41.067 42.059 -0.859 0.000 0.904 38 L HN 0.419 nan 8.230 nan 0.000 0.435 39 Q N -0.361 119.243 119.800 -0.327 0.000 2.084 39 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 39 Q C 2.031 177.987 176.000 -0.073 0.000 0.978 39 Q CA 2.206 57.964 55.803 -0.074 0.000 0.844 39 Q CB 0.000 28.756 28.738 0.030 0.000 0.898 39 Q HN 0.441 nan 8.270 nan 0.000 0.426 40 T N 1.444 115.939 114.554 -0.098 0.000 2.684 40 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 40 T C 1.836 176.386 174.700 -0.249 0.000 1.036 40 T CA 1.569 63.584 62.100 -0.142 0.000 1.148 40 T CB -0.274 68.540 68.868 -0.089 0.000 0.863 40 T HN 0.285 nan 8.240 nan 0.000 0.436 41 I N 0.724 121.199 120.570 -0.158 0.000 2.151 41 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 41 I C 2.238 178.286 176.117 -0.116 0.000 1.080 41 I CA 1.094 62.326 61.300 -0.113 0.000 1.339 41 I CB -0.372 37.639 38.000 0.018 0.000 1.039 41 I HN 0.203 nan 8.210 nan 0.000 0.409 42 I N 0.509 121.042 120.570 -0.061 0.000 2.233 42 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 42 I C 2.485 178.574 176.117 -0.047 0.000 1.093 42 I CA 1.612 62.909 61.300 -0.006 0.000 1.380 42 I CB -1.273 36.776 38.000 0.082 0.000 1.067 42 I HN 0.316 nan 8.210 nan 0.000 0.413 43 E N 0.633 120.787 120.200 -0.076 0.000 2.051 43 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 43 E C 2.181 178.700 176.600 -0.134 0.000 0.991 43 E CA 1.066 57.415 56.400 -0.084 0.000 0.799 43 E CB -0.084 29.572 29.700 -0.074 0.000 0.748 43 E HN 0.443 nan 8.360 nan 0.000 0.449 44 R N -0.332 120.006 120.500 -0.269 0.000 2.299 44 R HA 0.061 4.401 4.340 -0.000 0.000 0.197 44 R C 0.914 177.080 176.300 -0.223 0.000 0.971 44 R CA 0.483 56.375 56.100 -0.346 0.000 1.030 44 R CB 0.291 30.107 30.300 -0.808 0.000 0.932 44 R HN 0.195 nan 8.270 nan 0.000 0.477 45 G N 1.727 110.440 108.800 -0.146 0.000 2.338 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.296 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.296 45 G C -0.521 174.445 174.900 0.110 0.000 1.040 45 G CA -0.130 44.962 45.100 -0.014 0.000 1.004 45 G HN 0.265 nan 8.290 nan 0.000 0.509 46 Y N 0.637 120.942 120.300 0.009 0.000 2.730 46 Y HA 0.310 4.860 4.550 -0.000 0.000 0.354 46 Y C 1.916 177.821 175.900 0.008 0.000 1.139 46 Y CA -0.337 57.767 58.100 0.006 0.000 1.516 46 Y CB 0.241 38.702 38.460 0.001 0.000 1.204 46 Y HN 0.179 nan 8.280 nan 0.000 0.520 47 G N 3.050 111.947 108.800 0.161 0.000 2.422 47 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 47 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 47 G C 1.627 176.565 174.900 0.064 0.000 1.146 47 G CA 0.699 45.853 45.100 0.089 0.000 0.769 47 G HN 0.605 nan 8.290 nan 0.000 0.547 48 L N 0.254 121.502 121.223 0.042 0.000 2.017 48 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 48 L C 2.767 179.659 176.870 0.037 0.000 1.073 48 L CA 2.048 56.900 54.840 0.019 0.000 0.745 48 L CB -0.653 41.397 42.059 -0.016 0.000 0.894 48 L HN 0.166 nan 8.230 nan 0.000 0.432 49 Q N -1.054 118.782 119.800 0.061 0.000 2.167 49 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 49 Q C 2.153 178.199 176.000 0.077 0.000 0.970 49 Q CA 1.933 57.778 55.803 0.070 0.000 0.855 49 Q CB -0.345 28.458 28.738 0.108 0.000 0.911 49 Q HN 0.528 nan 8.270 nan 0.000 0.438 50 M N -0.396 119.258 119.600 0.089 0.000 2.117 50 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 50 M C 2.204 178.550 176.300 0.076 0.000 1.065 50 M CA 1.453 56.804 55.300 0.084 0.000 1.114 50 M CB -0.251 32.396 32.600 0.078 0.000 1.361 50 M HN 0.135 nan 8.290 nan 0.000 0.408 51 R N 1.038 121.573 120.500 0.059 0.000 2.091 51 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 51 R C 1.660 177.991 176.300 0.051 0.000 1.136 51 R CA 1.887 58.017 56.100 0.050 0.000 0.959 51 R CB -0.239 30.081 30.300 0.033 0.000 0.856 51 R HN 0.464 nan 8.270 nan 0.000 0.437 52 E N 0.621 120.847 120.200 0.043 0.000 2.085 52 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 52 E C 2.160 178.786 176.600 0.042 0.000 0.994 52 E CA 1.474 57.893 56.400 0.030 0.000 0.801 52 E CB -0.152 29.560 29.700 0.020 0.000 0.743 52 E HN 0.363 nan 8.360 nan 0.000 0.453 53 L N 1.231 122.501 121.223 0.077 0.000 2.042 53 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 53 L C 1.988 178.979 176.870 0.201 0.000 1.076 53 L CA 1.021 55.938 54.840 0.129 0.000 0.749 53 L CB -0.376 41.793 42.059 0.182 0.000 0.893 53 L HN 0.104 nan 8.230 nan 0.000 0.432 54 D N -0.198 120.312 120.400 0.185 0.000 2.149 54 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 54 D C 2.207 178.613 176.300 0.176 0.000 0.990 54 D CA 0.958 55.089 54.000 0.218 0.000 0.839 54 D CB -0.159 40.711 40.800 0.116 0.000 0.948 54 D HN 0.159 nan 8.370 nan 0.000 0.460 55 R N 0.813 121.356 120.500 0.073 0.000 2.276 55 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 55 R C 1.658 177.921 176.300 -0.062 0.000 1.017 55 R CA 0.198 56.306 56.100 0.013 0.000 1.010 55 R CB -0.323 29.975 30.300 -0.002 0.000 0.900 55 R HN 0.473 nan 8.270 nan 0.000 0.469 56 E N -0.383 119.724 120.200 -0.156 0.000 2.418 56 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 56 E C -0.450 175.777 176.600 -0.623 0.000 1.026 56 E CA 0.432 56.580 56.400 -0.419 0.000 0.862 56 E CB 0.063 29.414 29.700 -0.581 0.000 0.799 56 E HN 0.086 nan 8.360 nan 0.000 0.518 57 F N 0.547 120.496 119.950 -0.003 0.000 2.427 57 F HA 0.466 4.993 4.527 -0.000 0.000 0.346 57 F C 0.899 176.685 175.800 -0.022 0.000 1.120 57 F CA -0.788 57.206 58.000 -0.010 0.000 1.033 57 F CB 1.752 40.749 39.000 -0.005 0.000 1.126 57 F HN -0.220 nan 8.300 nan 0.000 0.462 58 G N 1.428 110.295 108.800 0.112 0.000 2.887 58 G HA2 0.660 4.620 3.960 -0.000 0.000 0.277 58 G HA3 0.660 4.620 3.960 -0.000 0.000 0.277 58 G C -1.732 173.188 174.900 0.032 0.000 1.346 58 G CA -0.587 44.534 45.100 0.035 0.000 1.058 58 G HN 0.543 nan 8.290 nan 0.000 0.535 59 E N -1.261 118.931 120.200 -0.013 0.000 2.321 59 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 59 E C -2.166 174.397 176.600 -0.062 0.000 0.910 59 E CA -0.674 55.709 56.400 -0.028 0.000 0.770 59 E CB 2.300 31.988 29.700 -0.021 0.000 1.225 59 E HN 0.280 nan 8.360 nan 0.000 0.417 60 L N 4.337 125.508 121.223 -0.087 0.000 2.372 60 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 60 L C -0.856 175.936 176.870 -0.130 0.000 0.989 60 L CA -0.355 54.409 54.840 -0.127 0.000 0.841 60 L CB 1.161 43.096 42.059 -0.206 0.000 1.225 60 L HN 0.457 nan 8.230 nan 0.000 0.414 61 K N 2.643 122.987 120.400 -0.094 0.000 2.414 61 K HA -0.009 4.311 4.320 -0.000 0.000 0.272 61 K C 0.979 177.532 176.600 -0.079 0.000 0.993 61 K CA 0.313 56.560 56.287 -0.066 0.000 0.964 61 K CB 0.722 33.199 32.500 -0.039 0.000 0.925 61 K HN 0.696 nan 8.250 nan 0.000 0.487 62 E N 1.994 122.165 120.200 -0.048 0.000 2.114 62 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 62 E C 1.073 177.665 176.600 -0.013 0.000 1.008 62 E CA 1.467 57.849 56.400 -0.030 0.000 0.810 62 E CB 0.268 29.965 29.700 -0.004 0.000 0.739 62 E HN 0.440 nan 8.360 nan 0.000 0.456 63 E N -0.338 119.864 120.200 0.002 0.000 2.107 63 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 63 E C 2.149 178.782 176.600 0.055 0.000 0.982 63 E CA 1.378 57.799 56.400 0.035 0.000 0.809 63 E CB -0.222 29.506 29.700 0.046 0.000 0.756 63 E HN 0.327 nan 8.360 nan 0.000 0.459 64 T N 0.788 115.353 114.554 0.018 0.000 2.737 64 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 64 T C 2.218 176.898 174.700 -0.033 0.000 1.038 64 T CA 1.167 63.281 62.100 0.023 0.000 1.144 64 T CB -0.592 68.214 68.868 -0.102 0.000 0.866 64 T HN 0.207 nan 8.240 nan 0.000 0.434 65 C N 1.693 120.883 119.300 -0.183 0.000 2.363 65 C HA -0.155 4.305 4.460 -0.000 0.000 0.274 65 C C 2.917 177.958 174.990 0.086 0.000 1.183 65 C CA 0.878 59.724 59.018 -0.287 0.000 1.771 65 C CB -1.058 26.496 27.740 -0.310 0.000 2.059 65 C HN 0.553 nan 8.230 nan 0.000 0.455 66 R N -0.098 120.455 120.500 0.087 0.000 2.091 66 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 66 R C 2.147 178.534 176.300 0.147 0.000 1.136 66 R CA 1.925 58.103 56.100 0.131 0.000 0.959 66 R CB -0.853 29.505 30.300 0.096 0.000 0.856 66 R HN 0.573 nan 8.270 nan 0.000 0.437 67 T N 1.405 116.044 114.554 0.141 0.000 2.746 67 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 67 T C 1.913 176.693 174.700 0.133 0.000 1.039 67 T CA 1.139 63.317 62.100 0.131 0.000 1.142 67 T CB -0.133 68.822 68.868 0.145 0.000 0.866 67 T HN 0.152 nan 8.240 nan 0.000 0.444 68 I N 0.489 121.183 120.570 0.207 0.000 2.226 68 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 68 I C 2.204 178.400 176.117 0.130 0.000 1.100 68 I CA 1.316 62.778 61.300 0.269 0.000 1.374 68 I CB -0.343 37.883 38.000 0.377 0.000 1.057 68 I HN 0.219 nan 8.210 nan 0.000 0.413 69 I N 0.410 121.084 120.570 0.173 0.000 2.226 69 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 69 I C 2.197 178.359 176.117 0.075 0.000 1.100 69 I CA 1.399 62.779 61.300 0.132 0.000 1.374 69 I CB -0.411 37.717 38.000 0.214 0.000 1.057 69 I HN 0.240 nan 8.210 nan 0.000 0.413 70 D N 1.221 121.694 120.400 0.122 0.000 2.123 70 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 70 D C 2.145 178.457 176.300 0.019 0.000 0.992 70 D CA 1.373 55.482 54.000 0.181 0.000 0.833 70 D CB -0.055 40.903 40.800 0.264 0.000 0.954 70 D HN 0.284 nan 8.370 nan 0.000 0.455 71 I N -0.167 120.339 120.570 -0.105 0.000 2.163 71 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 71 I C 2.508 178.356 176.117 -0.449 0.000 1.085 71 I CA 0.904 62.024 61.300 -0.300 0.000 1.347 71 I CB -0.250 37.530 38.000 -0.367 0.000 1.044 71 I HN 0.077 nan 8.210 nan 0.000 0.408 72 M N -0.198 119.026 119.600 -0.626 0.000 2.117 72 M HA -0.212 4.268 4.480 -0.000 0.000 0.262 72 M C 2.279 178.269 176.300 -0.515 0.000 1.065 72 M CA 1.597 56.389 55.300 -0.848 0.000 1.114 72 M CB -0.473 31.341 32.600 -1.311 0.000 1.361 72 M HN 0.101 nan 8.290 nan 0.000 0.408 73 E N 0.987 121.013 120.200 -0.291 0.000 2.110 73 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 73 E C 1.897 178.381 176.600 -0.192 0.000 0.988 73 E CA 1.499 57.937 56.400 0.063 0.000 0.804 73 E CB -0.281 29.620 29.700 0.334 0.000 0.745 73 E HN 0.436 nan 8.360 nan 0.000 0.458 74 M N -1.041 118.135 119.600 -0.707 0.000 2.080 74 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 74 M C 1.557 177.291 176.300 -0.944 0.000 1.068 74 M CA 1.683 56.040 55.300 -1.571 0.000 1.109 74 M CB -0.220 31.518 32.600 -1.436 0.000 1.342 74 M HN 0.206 nan 8.290 nan 0.000 0.405 75 Y N -0.830 119.150 120.300 -0.534 0.000 2.242 75 Y HA -0.259 4.291 4.550 -0.000 0.000 0.291 75 Y C 2.488 178.241 175.900 -0.245 0.000 1.137 75 Y CA 2.044 59.924 58.100 -0.368 0.000 1.181 75 Y CB -0.789 37.485 38.460 -0.311 0.000 0.989 75 Y HN 0.504 nan 8.280 nan 0.000 0.527 76 H N -0.135 118.933 119.070 -0.004 0.000 2.290 76 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 76 H C 2.217 177.589 175.328 0.072 0.000 1.087 76 H CA 1.960 58.093 56.048 0.142 0.000 1.291 76 H CB -0.469 29.515 29.762 0.371 0.000 1.369 76 H HN 0.213 nan 8.280 nan 0.000 0.492 77 A N 0.678 123.358 122.820 -0.234 0.000 1.908 77 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 77 A C 2.705 180.108 177.584 -0.303 0.000 1.181 77 A CA 1.681 53.518 52.037 -0.334 0.000 0.627 77 A CB -0.971 17.727 19.000 -0.503 0.000 0.818 77 A HN 0.506 nan 8.150 nan 0.000 0.445 78 L N -1.750 119.254 121.223 -0.364 0.000 2.056 78 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 78 L C 2.756 179.574 176.870 -0.087 0.000 1.078 78 L CA 1.521 56.198 54.840 -0.273 0.000 0.749 78 L CB -0.550 41.262 42.059 -0.412 0.000 0.901 78 L HN 0.590 nan 8.230 nan 0.000 0.433 79 H N -0.480 118.509 119.070 -0.136 0.000 2.363 79 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 79 H C 2.202 177.585 175.328 0.092 0.000 1.074 79 H CA 1.574 57.609 56.048 -0.020 0.000 1.354 79 H CB 0.365 30.076 29.762 -0.086 0.000 1.397 79 H HN 0.079 nan 8.280 nan 0.000 0.516 80 V N 0.464 120.438 119.914 0.100 0.000 2.407 80 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 80 V C 2.625 178.724 176.094 0.008 0.000 1.055 80 V CA 1.738 64.067 62.300 0.048 0.000 1.049 80 V CB -0.511 31.239 31.823 -0.123 0.000 0.662 80 V HN 0.369 nan 8.190 nan 0.000 0.455 81 S N -1.319 114.364 115.700 -0.028 0.000 2.355 81 S HA -0.245 4.225 4.470 -0.000 0.000 0.222 81 S C 1.519 176.145 174.600 0.044 0.000 1.031 81 S CA 1.774 59.974 58.200 0.000 0.000 0.993 81 S CB -0.467 62.722 63.200 -0.018 0.000 0.859 81 S HN 0.813 nan 8.310 nan 0.000 0.453 82 W N 2.839 124.044 121.300 -0.158 0.000 2.363 82 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 82 W C 2.583 178.992 176.519 -0.183 0.000 1.212 82 W CA 1.620 58.860 57.345 -0.176 0.000 1.260 82 W CB -0.510 28.805 29.460 -0.242 0.000 1.131 82 W HN 0.362 nan 8.180 nan 0.000 0.530 83 S N 0.146 115.818 115.700 -0.047 0.000 2.402 83 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 83 S C 1.344 175.777 174.600 -0.278 0.000 1.021 83 S CA 1.292 59.327 58.200 -0.274 0.000 0.974 83 S CB -0.741 62.486 63.200 0.044 0.000 0.800 83 S HN 0.315 nan 8.310 nan 0.000 0.484 84 N N 1.277 119.893 118.700 -0.140 0.000 2.314 84 N HA 0.317 5.057 4.740 -0.000 0.000 0.200 84 N C -0.452 174.989 175.510 -0.115 0.000 1.135 84 N CA 0.038 53.036 53.050 -0.087 0.000 0.835 84 N CB -0.047 38.452 38.487 0.020 0.000 0.989 84 N HN 0.484 nan 8.380 nan 0.000 0.478 85 L N 1.226 122.321 121.223 -0.214 0.000 2.360 85 L HA 0.105 4.445 4.340 -0.000 0.000 0.276 85 L C 1.653 178.393 176.870 -0.216 0.000 1.121 85 L CA -0.102 54.617 54.840 -0.203 0.000 0.845 85 L CB 1.067 42.969 42.059 -0.261 0.000 1.143 85 L HN 0.024 nan 8.230 nan 0.000 0.452 86 Q N 1.358 121.076 119.800 -0.136 0.000 1.922 86 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 86 Q C 0.243 176.168 176.000 -0.126 0.000 0.979 86 Q CA 1.014 56.746 55.803 -0.119 0.000 0.841 86 Q CB 0.044 28.736 28.738 -0.076 0.000 0.903 86 Q HN 0.557 nan 8.270 nan 0.000 0.431 87 D N 1.638 121.981 120.400 -0.095 0.000 2.402 87 D HA 0.004 4.644 4.640 -0.000 0.000 0.235 87 D C -0.749 175.490 176.300 -0.101 0.000 1.226 87 D CA 0.106 54.057 54.000 -0.082 0.000 0.918 87 D CB 0.303 41.073 40.800 -0.049 0.000 1.043 87 D HN 0.072 nan 8.370 nan 0.000 0.506 88 Q N 3.622 123.333 119.800 -0.147 0.000 2.613 88 Q HA 0.012 4.352 4.340 -0.000 0.000 0.228 88 Q C 0.301 176.279 176.000 -0.037 0.000 1.318 88 Q CA -0.256 55.456 55.803 -0.151 0.000 0.907 88 Q CB 0.299 28.865 28.738 -0.287 0.000 1.593 88 Q HN 0.350 nan 8.270 nan 0.000 0.559 89 Q N 0.837 120.628 119.800 -0.015 0.000 1.703 89 Q HA -0.116 4.224 4.340 -0.000 0.000 0.088 89 Q C -0.051 175.967 176.000 0.030 0.000 0.712 89 Q CA 0.381 56.188 55.803 0.006 0.000 1.061 89 Q CB -1.048 27.696 28.738 0.010 0.000 1.455 89 Q HN 0.600 nan 8.270 nan 0.000 0.295 90 S N -0.895 114.825 115.700 0.034 0.000 3.641 90 S HA -0.198 4.272 4.470 -0.000 0.000 0.346 90 S C 0.331 174.986 174.600 0.092 0.000 1.074 90 S CA 0.419 58.652 58.200 0.054 0.000 1.026 90 S CB -1.781 61.439 63.200 0.034 0.000 0.908 90 S HN 0.585 nan 8.310 nan 0.000 0.479 91 I N 2.026 122.690 120.570 0.158 0.000 2.337 91 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 91 I C 0.631 176.901 176.117 0.255 0.000 1.046 91 I CA -0.419 61.004 61.300 0.205 0.000 1.324 91 I CB 0.513 38.682 38.000 0.283 0.000 1.409 91 I HN 0.119 nan 8.210 nan 0.000 0.494 92 D N 5.933 126.391 120.400 0.095 0.000 2.458 92 D HA -0.087 4.553 4.640 -0.000 0.000 0.243 92 D C 1.093 177.300 176.300 -0.155 0.000 1.146 92 D CA 0.444 54.462 54.000 0.030 0.000 0.877 92 D CB 1.028 41.826 40.800 -0.003 0.000 1.176 92 D HN 0.614 nan 8.370 nan 0.000 0.461 93 E N 3.196 123.239 120.200 -0.261 0.000 2.153 93 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 93 E C 1.747 178.097 176.600 -0.415 0.000 0.988 93 E CA 0.628 56.599 56.400 -0.716 0.000 0.811 93 E CB 0.152 29.495 29.700 -0.594 0.000 0.746 93 E HN 0.387 nan 8.360 nan 0.000 0.466 94 R N 0.729 121.100 120.500 -0.215 0.000 2.154 94 R HA -0.153 4.187 4.340 -0.000 0.000 0.248 94 R C 1.984 178.212 176.300 -0.120 0.000 1.155 94 R CA 1.592 57.607 56.100 -0.141 0.000 0.979 94 R CB -0.070 30.177 30.300 -0.088 0.000 0.869 94 R HN 0.065 nan 8.270 nan 0.000 0.452 95 R N -0.778 119.643 120.500 -0.131 0.000 2.240 95 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 95 R C 0.670 176.955 176.300 -0.024 0.000 1.011 95 R CA 0.647 56.710 56.100 -0.062 0.000 1.007 95 R CB 0.454 30.713 30.300 -0.068 0.000 0.911 95 R HN 0.124 nan 8.270 nan 0.000 0.468 96 V N 1.299 121.126 119.914 -0.146 0.000 3.043 96 V HA 0.115 4.235 4.120 -0.000 0.000 0.357 96 V C -0.294 175.825 176.094 0.041 0.000 1.372 96 V CA 0.360 62.587 62.300 -0.121 0.000 1.214 96 V CB 0.945 32.509 31.823 -0.432 0.000 1.224 96 V HN 0.047 nan 8.190 nan 0.000 0.507 97 T N 0.885 115.458 114.554 0.032 0.000 2.812 97 T HA 0.404 4.754 4.350 -0.000 0.000 0.282 97 T C -0.627 173.807 174.700 -0.443 0.000 0.990 97 T CA -0.320 61.691 62.100 -0.148 0.000 0.960 97 T CB 1.354 70.115 68.868 -0.178 0.000 0.948 97 T HN 0.123 nan 8.240 nan 0.000 0.438 98 F N 4.388 123.795 119.950 -0.905 0.000 2.557 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.384 98 F C 0.711 176.286 175.800 -0.375 0.000 1.057 98 F CA -0.646 56.703 58.000 -1.086 0.000 1.169 98 F CB 0.110 38.706 39.000 -0.672 0.000 1.070 98 F HN 0.542 nan 8.300 nan 0.000 0.554 99 L N 5.553 126.289 121.223 -0.812 0.000 2.513 99 L HA 0.321 4.661 4.340 -0.000 0.000 0.222 99 L C 1.403 177.919 176.870 -0.590 0.000 1.096 99 L CA 0.444 54.978 54.840 -0.510 0.000 0.857 99 L CB -0.937 40.943 42.059 -0.298 0.000 1.026 99 L HN 0.967 nan 8.230 nan 0.000 0.469 100 G N 0.168 108.211 108.800 -1.262 0.000 2.451 100 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.208 100 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.208 100 G C -0.837 173.743 174.900 -0.533 0.000 1.248 100 G CA -0.657 43.926 45.100 -0.861 0.000 0.989 100 G HN -0.062 nan 8.290 nan 0.000 0.559 101 F N 0.359 120.388 119.950 0.132 0.000 2.631 101 F HA 0.606 5.133 4.527 -0.000 0.000 0.328 101 F C 0.008 175.884 175.800 0.126 0.000 1.067 101 F CA -0.209 57.924 58.000 0.222 0.000 0.969 101 F CB 1.885 41.107 39.000 0.370 0.000 1.332 101 F HN 0.540 nan 8.300 nan 0.000 0.490 102 D N 0.801 121.403 120.400 0.338 0.000 2.343 102 D HA 0.381 5.021 4.640 -0.000 0.000 0.255 102 D C 0.748 177.124 176.300 0.127 0.000 1.187 102 D CA 0.173 54.270 54.000 0.161 0.000 0.875 102 D CB 1.634 42.507 40.800 0.121 0.000 1.136 102 D HN 0.608 nan 8.370 nan 0.000 0.469 103 A N 4.085 126.954 122.820 0.083 0.000 1.940 103 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 103 A C 2.061 179.654 177.584 0.014 0.000 1.176 103 A CA 1.902 53.971 52.037 0.054 0.000 0.631 103 A CB -0.679 18.343 19.000 0.037 0.000 0.814 103 A HN 0.662 nan 8.150 nan 0.000 0.446 104 A N -0.961 121.861 122.820 0.004 0.000 1.929 104 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 104 A C 2.203 179.770 177.584 -0.028 0.000 1.176 104 A CA 2.291 54.320 52.037 -0.014 0.000 0.628 104 A CB -0.627 18.364 19.000 -0.014 0.000 0.816 104 A HN 0.850 nan 8.150 nan 0.000 0.444 105 T N -4.571 109.970 114.554 -0.023 0.000 3.004 105 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 105 T C 0.431 175.065 174.700 -0.110 0.000 0.986 105 T CA 0.355 62.425 62.100 -0.050 0.000 0.902 105 T CB 0.222 69.082 68.868 -0.013 0.000 1.118 105 T HN 0.388 nan 8.240 nan 0.000 0.522 106 E N 0.530 120.674 120.200 -0.093 0.000 3.105 106 E HA 0.528 4.878 4.350 -0.000 0.000 0.198 106 E C 1.413 177.869 176.600 -0.240 0.000 0.976 106 E CA -0.133 56.130 56.400 -0.230 0.000 1.219 106 E CB 0.751 30.534 29.700 0.137 0.000 1.081 106 E HN 0.462 nan 8.360 nan 0.000 0.464 107 A N 0.903 123.608 122.820 -0.191 0.000 1.940 107 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 107 A C 2.072 179.585 177.584 -0.120 0.000 1.176 107 A CA 1.238 53.217 52.037 -0.097 0.000 0.631 107 A CB -0.150 18.805 19.000 -0.075 0.000 0.814 107 A HN 0.151 nan 8.150 nan 0.000 0.446 108 R N -1.633 118.706 120.500 -0.268 0.000 2.092 108 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 108 R C 1.940 178.216 176.300 -0.039 0.000 1.119 108 R CA 1.629 57.619 56.100 -0.184 0.000 0.970 108 R CB -0.453 29.689 30.300 -0.264 0.000 0.864 108 R HN 0.637 nan 8.270 nan 0.000 0.440 109 Y N 0.365 120.538 120.300 -0.212 0.000 2.220 109 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 109 Y C 2.072 177.900 175.900 -0.120 0.000 1.129 109 Y CA 0.086 57.947 58.100 -0.400 0.000 1.161 109 Y CB -0.967 36.829 38.460 -1.107 0.000 0.997 109 Y HN 0.010 nan 8.280 nan 0.000 0.522 110 L N 0.521 121.862 121.223 0.196 0.000 2.012 110 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 110 L C 2.407 179.446 176.870 0.280 0.000 1.073 110 L CA 2.221 57.273 54.840 0.354 0.000 0.748 110 L CB -1.307 40.923 42.059 0.285 0.000 0.891 110 L HN 0.214 nan 8.230 nan 0.000 0.431 111 G N -1.727 107.193 108.800 0.199 0.000 2.469 111 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.219 111 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.219 111 G C 1.585 176.641 174.900 0.260 0.000 1.150 111 G CA 1.168 46.382 45.100 0.190 0.000 0.763 111 G HN 0.524 nan 8.290 nan 0.000 0.561 112 Y N 0.792 121.172 120.300 0.133 0.000 2.263 112 Y HA 0.010 4.560 4.550 -0.000 0.000 0.292 112 Y C 2.885 178.913 175.900 0.213 0.000 1.130 112 Y CA 0.897 59.091 58.100 0.156 0.000 1.179 112 Y CB -0.197 38.325 38.460 0.102 0.000 0.998 112 Y HN 0.044 nan 8.280 nan 0.000 0.532 113 V N 0.520 120.580 119.914 0.243 0.000 2.255 113 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 113 V C 2.386 178.485 176.094 0.008 0.000 1.051 113 V CA 2.392 64.752 62.300 0.100 0.000 1.018 113 V CB -0.556 31.401 31.823 0.224 0.000 0.641 113 V HN 0.319 nan 8.190 nan 0.000 0.445 114 R N -1.168 119.412 120.500 0.134 0.000 2.091 114 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 114 R C 2.209 178.569 176.300 0.099 0.000 1.136 114 R CA 2.023 58.216 56.100 0.155 0.000 0.959 114 R CB -0.552 29.874 30.300 0.210 0.000 0.856 114 R HN 0.528 nan 8.270 nan 0.000 0.437 115 F N 1.156 121.077 119.950 -0.048 0.000 2.069 115 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 115 F C 2.210 177.898 175.800 -0.186 0.000 1.113 115 F CA 1.556 59.492 58.000 -0.108 0.000 1.214 115 F CB -0.060 38.869 39.000 -0.119 0.000 0.978 115 F HN -0.100 nan 8.300 nan 0.000 0.474 116 M N -0.344 119.136 119.600 -0.201 0.000 2.149 116 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 116 M C 2.105 178.253 176.300 -0.254 0.000 1.064 116 M CA 1.206 56.336 55.300 -0.284 0.000 1.102 116 M CB -1.361 31.083 32.600 -0.260 0.000 1.369 116 M HN 0.118 nan 8.290 nan 0.000 0.408 117 V N 0.485 120.293 119.914 -0.176 0.000 2.374 117 V HA -0.135 3.985 4.120 -0.000 0.000 0.241 117 V C 1.997 178.022 176.094 -0.115 0.000 1.034 117 V CA 1.315 63.544 62.300 -0.120 0.000 1.037 117 V CB -0.611 31.210 31.823 -0.003 0.000 0.682 117 V HN 0.374 nan 8.190 nan 0.000 0.463 118 N N 0.074 118.722 118.700 -0.087 0.000 2.354 118 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 118 N C 1.543 176.951 175.510 -0.171 0.000 1.021 118 N CA 1.059 54.061 53.050 -0.081 0.000 0.887 118 N CB 0.157 38.637 38.487 -0.013 0.000 0.974 118 N HN 0.365 nan 8.380 nan 0.000 0.437 119 V N 1.147 120.862 119.914 -0.332 0.000 2.521 119 V HA 0.047 4.167 4.120 -0.000 0.000 0.239 119 V C 1.901 177.736 176.094 -0.432 0.000 1.053 119 V CA 0.864 62.894 62.300 -0.449 0.000 1.073 119 V CB -0.127 31.213 31.823 -0.805 0.000 0.746 119 V HN 0.069 nan 8.190 nan 0.000 0.476 120 E N 0.700 120.589 120.200 -0.518 0.000 2.285 120 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 120 E C 1.781 178.229 176.600 -0.253 0.000 0.997 120 E CA 0.959 57.149 56.400 -0.350 0.000 0.845 120 E CB -0.172 29.334 29.700 -0.323 0.000 0.782 120 E HN 0.682 nan 8.360 nan 0.000 0.491 121 G N 2.209 110.861 108.800 -0.247 0.000 2.160 121 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 121 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 121 G C 0.227 174.977 174.900 -0.250 0.000 1.022 121 G CA 0.535 45.510 45.100 -0.208 0.000 0.741 121 G HN 0.229 nan 8.290 nan 0.000 0.508 122 R N -0.978 119.343 120.500 -0.298 0.000 2.457 122 R HA 0.513 4.853 4.340 -0.000 0.000 0.284 122 R C 0.869 176.917 176.300 -0.420 0.000 1.024 122 R CA -0.632 55.197 56.100 -0.452 0.000 1.025 122 R CB 0.178 30.154 30.300 -0.540 0.000 1.063 122 R HN 0.562 nan 8.270 nan 0.000 0.493 123 Y N 0.098 120.163 120.300 -0.391 0.000 3.589 123 Y HA -0.277 4.273 4.550 -0.000 0.000 0.218 123 Y C 1.450 177.134 175.900 -0.360 0.000 1.234 123 Y CA 1.209 58.944 58.100 -0.608 0.000 1.576 123 Y CB -2.601 35.114 38.460 -1.241 0.000 1.487 123 Y HN 0.810 nan 8.280 nan 0.000 0.616 124 T N -5.074 109.357 114.554 -0.206 0.000 3.007 124 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 124 T C 1.266 175.877 174.700 -0.147 0.000 1.107 124 T CA 1.689 63.676 62.100 -0.188 0.000 1.118 124 T CB -0.160 68.528 68.868 -0.300 0.000 0.889 124 T HN 0.601 nan 8.240 nan 0.000 0.506 125 H N -0.126 119.059 119.070 0.191 0.000 2.551 125 H HA 0.288 4.844 4.556 -0.000 0.000 0.266 125 H C 0.007 175.542 175.328 0.345 0.000 0.977 125 H CA -0.690 55.493 56.048 0.226 0.000 1.163 125 H CB -0.341 29.535 29.762 0.189 0.000 1.381 125 H HN 0.337 nan 8.280 nan 0.000 0.581 126 F N 2.014 122.078 119.950 0.190 0.000 2.572 126 F HA -0.012 4.515 4.527 -0.000 0.000 0.370 126 F C 1.167 177.057 175.800 0.150 0.000 1.103 126 F CA -0.745 57.367 58.000 0.188 0.000 1.286 126 F CB 0.253 39.439 39.000 0.311 0.000 1.105 126 F HN -0.029 nan 8.300 nan 0.000 0.583 127 D N 2.395 122.885 120.400 0.151 0.000 2.339 127 D HA 0.269 4.909 4.640 -0.000 0.000 0.256 127 D C 0.487 176.704 176.300 -0.139 0.000 1.214 127 D CA 0.055 54.053 54.000 -0.002 0.000 0.877 127 D CB 1.170 41.926 40.800 -0.073 0.000 1.111 127 D HN 0.586 nan 8.370 nan 0.000 0.478 128 A N 3.314 125.909 122.820 -0.374 0.000 2.275 128 A HA 0.494 4.814 4.320 -0.000 0.000 0.212 128 A C 1.329 178.531 177.584 -0.637 0.000 1.201 128 A CA 0.686 52.099 52.037 -1.039 0.000 0.843 128 A CB -0.631 17.775 19.000 -0.990 0.000 0.873 128 A HN 0.911 nan 8.150 nan 0.000 0.492 129 G N -0.475 108.122 108.800 -0.338 0.000 2.601 129 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 129 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 129 G C 0.946 175.720 174.900 -0.211 0.000 1.289 129 G CA 0.995 45.963 45.100 -0.221 0.000 0.920 129 G HN 1.279 nan 8.290 nan 0.000 0.571 130 T N -4.232 110.207 114.554 -0.192 0.000 3.057 130 T HA 0.221 4.571 4.350 -0.000 0.000 0.254 130 T C 1.370 175.790 174.700 -0.468 0.000 1.094 130 T CA 1.866 63.781 62.100 -0.310 0.000 1.088 130 T CB 0.063 68.712 68.868 -0.365 0.000 0.934 130 T HN 0.787 nan 8.240 nan 0.000 0.497 131 H N 0.487 119.503 119.070 -0.090 0.000 2.492 131 H HA 0.539 5.095 4.556 -0.000 0.000 0.264 131 H C 1.173 176.474 175.328 -0.045 0.000 1.150 131 H CA -0.324 55.693 56.048 -0.051 0.000 0.962 131 H CB 0.248 29.994 29.762 -0.027 0.000 1.766 131 H HN 0.445 nan 8.280 nan 0.000 0.589 132 G N 0.713 109.476 108.800 -0.062 0.000 2.359 132 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.298 132 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.298 132 G C 0.138 175.103 174.900 0.109 0.000 1.030 132 G CA 0.438 45.500 45.100 -0.063 0.000 1.149 132 G HN 0.541 nan 8.290 nan 0.000 0.512 133 F N -2.755 117.225 119.950 0.050 0.000 2.914 133 F HA -0.209 4.318 4.527 -0.000 0.000 0.304 133 F C 1.113 176.922 175.800 0.015 0.000 0.712 133 F CA 0.783 58.782 58.000 -0.003 0.000 1.211 133 F CB -1.893 37.153 39.000 0.077 0.000 1.515 133 F HN 0.643 nan 8.300 nan 0.000 0.350 134 N N 1.397 120.205 118.700 0.181 0.000 2.402 134 N HA 0.499 5.239 4.740 -0.000 0.000 0.259 134 N C 0.872 176.412 175.510 0.049 0.000 1.167 134 N CA 0.718 53.846 53.050 0.131 0.000 0.949 134 N CB 1.101 39.651 38.487 0.104 0.000 1.212 134 N HN 0.261 nan 8.380 nan 0.000 0.493 135 A N 3.453 126.286 122.820 0.022 0.000 2.119 135 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 135 A C 0.897 178.458 177.584 -0.039 0.000 1.153 135 A CA 0.944 52.956 52.037 -0.042 0.000 0.692 135 A CB -0.470 18.474 19.000 -0.093 0.000 0.799 135 A HN 0.878 nan 8.150 nan 0.000 0.458 136 Q N -1.839 117.946 119.800 -0.024 0.000 2.452 136 Q HA -0.179 4.161 4.340 -0.000 0.000 0.248 136 Q C 0.138 176.120 176.000 -0.029 0.000 0.874 136 Q CA 1.089 56.864 55.803 -0.047 0.000 1.208 136 Q CB -2.551 26.125 28.738 -0.103 0.000 1.569 136 Q HN 0.603 nan 8.270 nan 0.000 0.579 137 T N -0.981 113.566 114.554 -0.011 0.000 2.942 137 T HA 0.496 4.846 4.350 -0.000 0.000 0.327 137 T C -2.931 171.781 174.700 0.019 0.000 1.360 137 T CA -1.774 60.323 62.100 -0.006 0.000 1.055 137 T CB 1.817 70.669 68.868 -0.026 0.000 1.261 137 T HN -0.233 nan 8.240 nan 0.000 0.485 138 P HA 0.269 nan 4.420 nan 0.000 0.267 138 P C 0.232 177.564 177.300 0.052 0.000 1.209 138 P CA -0.185 62.977 63.100 0.103 0.000 0.763 138 P CB 0.334 32.095 31.700 0.101 0.000 0.816 139 M N 0.854 120.509 119.600 0.091 0.000 2.292 139 M HA 0.068 4.548 4.480 -0.000 0.000 0.286 139 M C 1.554 177.759 176.300 -0.159 0.000 1.002 139 M CA 0.166 55.304 55.300 -0.270 0.000 1.029 139 M CB -0.543 31.628 32.600 -0.715 0.000 1.537 139 M HN 0.513 nan 8.290 nan 0.000 0.543 140 W N 2.728 124.138 121.300 0.184 0.000 2.333 140 W HA -0.199 4.461 4.660 -0.000 0.000 0.316 140 W C 1.397 178.025 176.519 0.181 0.000 1.215 140 W CA 1.736 59.283 57.345 0.338 0.000 1.278 140 W CB 0.062 29.747 29.460 0.375 0.000 1.154 140 W HN 0.159 nan 8.180 nan 0.000 0.486 141 E N 0.711 121.057 120.200 0.244 0.000 2.106 141 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 141 E C 1.772 178.360 176.600 -0.020 0.000 0.984 141 E CA 1.396 57.853 56.400 0.095 0.000 0.806 141 E CB -0.509 29.294 29.700 0.170 0.000 0.750 141 E HN 0.134 nan 8.360 nan 0.000 0.458 142 K N 0.507 120.867 120.400 -0.067 0.000 2.032 142 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 142 K C 1.904 178.473 176.600 -0.052 0.000 1.048 142 K CA 1.300 57.525 56.287 -0.104 0.000 0.927 142 K CB -0.603 31.773 32.500 -0.206 0.000 0.712 142 K HN 0.082 nan 8.250 nan 0.000 0.441 143 Y N 1.203 121.468 120.300 -0.059 0.000 2.224 143 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 143 Y C 2.256 178.055 175.900 -0.169 0.000 1.146 143 Y CA 1.030 59.071 58.100 -0.098 0.000 1.182 143 Y CB -0.556 37.847 38.460 -0.096 0.000 0.983 143 Y HN 0.175 nan 8.280 nan 0.000 0.524 144 Q N 0.302 120.037 119.800 -0.109 0.000 2.135 144 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 144 Q C 2.277 178.265 176.000 -0.020 0.000 0.981 144 Q CA 1.401 57.129 55.803 -0.126 0.000 0.856 144 Q CB -0.507 28.130 28.738 -0.169 0.000 0.902 144 Q HN 0.497 nan 8.270 nan 0.000 0.425 145 R N -0.265 120.232 120.500 -0.006 0.000 2.073 145 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 145 R C 2.480 178.790 176.300 0.017 0.000 1.120 145 R CA 1.171 57.278 56.100 0.011 0.000 0.967 145 R CB -0.215 30.090 30.300 0.008 0.000 0.862 145 R HN 0.256 nan 8.270 nan 0.000 0.436 146 M N 0.478 120.087 119.600 0.015 0.000 2.086 146 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 146 M C 2.231 178.533 176.300 0.003 0.000 1.067 146 M CA 1.714 57.007 55.300 -0.012 0.000 1.116 146 M CB -0.389 32.188 32.600 -0.039 0.000 1.348 146 M HN 0.122 nan 8.290 nan 0.000 0.407 147 L N 0.160 121.398 121.223 0.026 0.000 2.042 147 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 147 L C 2.304 179.255 176.870 0.135 0.000 1.076 147 L CA 1.381 56.278 54.840 0.095 0.000 0.749 147 L CB -0.871 41.271 42.059 0.139 0.000 0.893 147 L HN 0.403 nan 8.230 nan 0.000 0.432 148 N N -0.119 118.643 118.700 0.104 0.000 2.104 148 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 148 N C 1.636 177.191 175.510 0.076 0.000 1.024 148 N CA 1.448 54.556 53.050 0.097 0.000 0.853 148 N CB -0.069 38.453 38.487 0.060 0.000 1.008 148 N HN 0.058 nan 8.380 nan 0.000 0.424 149 V N -0.707 119.242 119.914 0.059 0.000 2.307 149 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 149 V C 1.929 178.063 176.094 0.067 0.000 1.045 149 V CA 1.703 64.031 62.300 0.048 0.000 1.024 149 V CB -0.932 30.910 31.823 0.031 0.000 0.651 149 V HN 0.484 nan 8.190 nan 0.000 0.449 150 W N 1.004 122.207 121.300 -0.162 0.000 2.335 150 W HA -0.186 4.474 4.660 -0.000 0.000 0.311 150 W C 2.595 178.988 176.519 -0.211 0.000 1.213 150 W CA 1.914 59.110 57.345 -0.248 0.000 1.274 150 W CB -0.644 28.578 29.460 -0.398 0.000 1.148 150 W HN 0.328 nan 8.180 nan 0.000 0.498 151 H N -0.305 118.663 119.070 -0.170 0.000 2.545 151 H HA 0.108 4.664 4.556 -0.000 0.000 0.282 151 H C 1.972 177.181 175.328 -0.200 0.000 1.020 151 H CA 1.358 57.206 56.048 -0.334 0.000 1.243 151 H CB -0.787 28.853 29.762 -0.203 0.000 1.377 151 H HN 0.278 nan 8.280 nan 0.000 0.581 152 A N 0.147 122.955 122.820 -0.019 0.000 2.178 152 A HA 0.045 4.365 4.320 -0.000 0.000 0.211 152 A C 1.176 178.738 177.584 -0.037 0.000 1.157 152 A CA -0.212 51.815 52.037 -0.017 0.000 0.780 152 A CB -0.146 18.858 19.000 0.006 0.000 0.828 152 A HN 0.259 nan 8.150 nan 0.000 0.476 153 C N 2.053 121.311 119.300 -0.069 0.000 2.627 153 C HA 0.263 4.723 4.460 -0.000 0.000 0.404 153 C C -0.621 174.327 174.990 -0.071 0.000 1.340 153 C CA -0.574 58.410 59.018 -0.057 0.000 1.758 153 C CB 0.272 27.983 27.740 -0.049 0.000 2.501 153 C HN 0.489 nan 8.230 nan 0.000 0.588 154 P HA -0.038 nan 4.420 nan 0.000 0.242 154 P C 0.173 177.470 177.300 -0.006 0.000 1.197 154 P CA 0.838 63.925 63.100 -0.021 0.000 0.765 154 P CB 0.332 32.028 31.700 -0.007 0.000 0.936 155 R N -0.073 120.426 120.500 -0.001 0.000 2.564 155 R HA 0.257 4.597 4.340 -0.000 0.000 0.284 155 R C 0.770 177.068 176.300 -0.003 0.000 1.031 155 R CA -0.333 55.788 56.100 0.035 0.000 0.904 155 R CB 1.273 31.627 30.300 0.090 0.000 1.199 155 R HN -0.235 nan 8.270 nan 0.000 0.443 156 Q N 1.643 121.415 119.800 -0.047 0.000 2.424 156 Q HA 0.093 4.433 4.340 -0.000 0.000 0.204 156 Q C -0.601 175.307 176.000 -0.153 0.000 0.933 156 Q CA 0.760 56.402 55.803 -0.267 0.000 0.929 156 Q CB 0.499 28.782 28.738 -0.758 0.000 1.037 156 Q HN 0.440 nan 8.270 nan 0.000 0.511 157 Y N -0.776 119.618 120.300 0.157 0.000 2.509 157 Y HA 0.272 4.822 4.550 -0.000 0.000 0.341 157 Y C -0.106 175.848 175.900 0.090 0.000 1.038 157 Y CA -1.203 56.942 58.100 0.075 0.000 1.089 157 Y CB 1.190 39.676 38.460 0.043 0.000 1.241 157 Y HN 0.089 nan 8.280 nan 0.000 0.468 158 H N 0.940 120.129 119.070 0.198 0.000 2.750 158 H HA -0.160 4.396 4.556 -0.000 0.000 0.327 158 H C -0.987 174.387 175.328 0.076 0.000 1.199 158 H CA 0.165 56.279 56.048 0.111 0.000 1.149 158 H CB -1.540 28.284 29.762 0.103 0.000 1.543 158 H HN 0.518 nan 8.280 nan 0.000 0.427 159 L N 0.788 122.071 121.223 0.100 0.000 2.436 159 L HA 0.175 4.515 4.340 -0.000 0.000 0.265 159 L C 1.467 178.374 176.870 0.062 0.000 1.168 159 L CA -0.019 54.866 54.840 0.075 0.000 0.815 159 L CB 0.823 42.909 42.059 0.044 0.000 1.109 159 L HN 0.429 nan 8.230 nan 0.000 0.462 160 S N 0.960 116.689 115.700 0.049 0.000 2.634 160 S HA 0.353 4.823 4.470 -0.000 0.000 0.261 160 S C 0.982 175.597 174.600 0.026 0.000 1.271 160 S CA -0.155 58.064 58.200 0.033 0.000 0.985 160 S CB 1.372 64.588 63.200 0.027 0.000 0.968 160 S HN 0.680 nan 8.310 nan 0.000 0.568 161 A N 1.281 124.112 122.820 0.018 0.000 1.968 161 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 161 A C 2.031 179.627 177.584 0.020 0.000 1.169 161 A CA 1.192 53.242 52.037 0.022 0.000 0.638 161 A CB -1.080 17.927 19.000 0.012 0.000 0.812 161 A HN 0.817 nan 8.150 nan 0.000 0.446 162 N N 0.228 118.937 118.700 0.016 0.000 2.142 162 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 162 N C 1.622 177.140 175.510 0.013 0.000 1.023 162 N CA 1.525 54.583 53.050 0.013 0.000 0.852 162 N CB -0.398 38.096 38.487 0.011 0.000 0.998 162 N HN 0.659 nan 8.380 nan 0.000 0.424 163 E N 0.680 120.890 120.200 0.017 0.000 2.051 163 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 163 E C 2.068 178.673 176.600 0.008 0.000 0.991 163 E CA 0.658 57.070 56.400 0.020 0.000 0.799 163 E CB -0.137 29.582 29.700 0.032 0.000 0.748 163 E HN 0.309 nan 8.360 nan 0.000 0.449 164 I N 1.433 122.006 120.570 0.004 0.000 2.151 164 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 164 I C 1.924 178.028 176.117 -0.023 0.000 1.080 164 I CA 1.432 62.721 61.300 -0.018 0.000 1.339 164 I CB -0.391 37.619 38.000 0.017 0.000 1.039 164 I HN 0.125 nan 8.210 nan 0.000 0.409 165 N N 0.052 118.752 118.700 -0.001 0.000 2.142 165 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 165 N C 1.863 177.368 175.510 -0.009 0.000 1.023 165 N CA 0.921 53.970 53.050 -0.001 0.000 0.852 165 N CB -0.053 38.440 38.487 0.010 0.000 0.998 165 N HN 0.365 nan 8.380 nan 0.000 0.424 166 Q N 0.338 120.136 119.800 -0.005 0.000 2.096 166 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 166 Q C 1.892 177.884 176.000 -0.014 0.000 0.982 166 Q CA 1.086 56.886 55.803 -0.004 0.000 0.850 166 Q CB -0.081 28.660 28.738 0.004 0.000 0.901 166 Q HN 0.467 nan 8.270 nan 0.000 0.422 167 I N 0.954 121.507 120.570 -0.029 0.000 2.133 167 I HA -0.270 3.900 4.170 -0.000 0.000 0.238 167 I C 2.472 178.543 176.117 -0.077 0.000 1.074 167 I CA 1.167 62.432 61.300 -0.057 0.000 1.342 167 I CB -0.546 37.392 38.000 -0.103 0.000 1.053 167 I HN 0.287 nan 8.210 nan 0.000 0.404 168 I N -0.391 120.125 120.570 -0.090 0.000 2.335 168 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 168 I C 1.764 177.863 176.117 -0.030 0.000 1.129 168 I CA 1.797 63.056 61.300 -0.068 0.000 1.402 168 I CB -0.721 37.239 38.000 -0.066 0.000 1.069 168 I HN 0.235 nan 8.210 nan 0.000 0.424 169 N N 2.191 120.878 118.700 -0.022 0.000 2.512 169 N HA 0.119 4.859 4.740 -0.000 0.000 0.183 169 N C 1.077 176.582 175.510 -0.008 0.000 1.073 169 N CA 0.901 53.945 53.050 -0.011 0.000 0.911 169 N CB -0.355 38.128 38.487 -0.006 0.000 0.964 169 N HN 0.589 nan 8.380 nan 0.000 0.447 170 A N 0.000 122.814 122.820 -0.010 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 170 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486