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_I 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 0.000 175.990 176.000 -0.016 0.000 1.003 3 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 4 E N 2.049 122.232 120.200 -0.028 0.000 2.373 4 E HA 0.232 4.582 4.350 -0.000 0.000 0.267 4 E C -0.613 175.975 176.600 -0.020 0.000 1.032 4 E CA -0.091 56.296 56.400 -0.021 0.000 0.889 4 E CB 1.233 30.918 29.700 -0.025 0.000 0.984 4 E HN 0.573 nan 8.360 nan 0.000 0.425 5 S N 2.268 117.966 115.700 -0.003 0.000 2.580 5 S HA -0.001 4.469 4.470 -0.000 0.000 0.274 5 S C 1.375 175.980 174.600 0.008 0.000 1.329 5 S CA 0.142 58.349 58.200 0.012 0.000 1.036 5 S CB 1.067 64.280 63.200 0.021 0.000 0.919 5 S HN 0.699 nan 8.310 nan 0.000 0.515 6 T N 3.186 117.755 114.554 0.025 0.000 2.803 6 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 6 T C 1.822 176.539 174.700 0.028 0.000 1.052 6 T CA 1.621 63.737 62.100 0.026 0.000 1.136 6 T CB -0.506 68.402 68.868 0.066 0.000 0.864 6 T HN 0.690 nan 8.240 nan 0.000 0.467 7 M N 1.003 120.622 119.600 0.032 0.000 2.267 7 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 7 M C 1.912 178.223 176.300 0.018 0.000 1.063 7 M CA 1.571 56.889 55.300 0.030 0.000 1.090 7 M CB -0.445 32.173 32.600 0.031 0.000 1.392 7 M HN 0.415 nan 8.290 nan 0.000 0.422 8 E N 0.713 120.920 120.200 0.010 0.000 2.476 8 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 8 E C 0.432 177.031 176.600 -0.002 0.000 1.064 8 E CA -0.286 56.116 56.400 0.003 0.000 0.866 8 E CB -0.147 29.552 29.700 -0.001 0.000 0.952 8 E HN 0.559 nan 8.360 nan 0.000 0.492 9 M N 0.652 120.252 119.600 -0.001 0.000 2.248 9 M HA 0.136 4.616 4.480 -0.000 0.000 0.337 9 M C 0.551 176.848 176.300 -0.004 0.000 1.121 9 M CA -0.172 55.124 55.300 -0.007 0.000 1.155 9 M CB 0.449 33.047 32.600 -0.005 0.000 1.514 9 M HN -0.199 nan 8.290 nan 0.000 0.452 10 T N -0.345 114.204 114.554 -0.009 0.000 2.788 10 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 10 T C 0.839 175.536 174.700 -0.005 0.000 1.007 10 T CA -0.545 61.551 62.100 -0.007 0.000 1.005 10 T CB 0.540 69.401 68.868 -0.010 0.000 1.012 10 T HN 0.777 nan 8.240 nan 0.000 0.530 11 N N 0.742 119.439 118.700 -0.004 0.000 2.205 11 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 11 N C 2.178 177.685 175.510 -0.006 0.000 1.015 11 N CA 1.478 54.526 53.050 -0.004 0.000 0.862 11 N CB -1.030 37.455 38.487 -0.004 0.000 0.986 11 N HN 0.823 nan 8.380 nan 0.000 0.429 12 A N 0.948 123.763 122.820 -0.009 0.000 1.908 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 12 A C 2.139 179.714 177.584 -0.015 0.000 1.181 12 A CA 1.456 53.485 52.037 -0.013 0.000 0.627 12 A CB -0.600 18.391 19.000 -0.015 0.000 0.818 12 A HN 0.363 nan 8.150 nan 0.000 0.445 13 Q N -0.843 118.948 119.800 -0.015 0.000 2.119 13 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 13 Q C 2.345 178.340 176.000 -0.008 0.000 0.972 13 Q CA 1.175 56.967 55.803 -0.018 0.000 0.847 13 Q CB -0.161 28.564 28.738 -0.021 0.000 0.903 13 Q HN 0.557 nan 8.270 nan 0.000 0.433 14 R N 0.307 120.808 120.500 0.001 0.000 2.091 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 14 R C 2.252 178.560 176.300 0.013 0.000 1.136 14 R CA 0.953 57.062 56.100 0.014 0.000 0.959 14 R CB -0.644 29.663 30.300 0.011 0.000 0.856 14 R HN 0.221 nan 8.270 nan 0.000 0.437 15 L N 1.292 122.515 121.223 0.000 0.000 2.072 15 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 15 L C 2.196 179.058 176.870 -0.014 0.000 1.079 15 L CA 1.331 56.169 54.840 -0.003 0.000 0.752 15 L CB -0.374 41.681 42.059 -0.008 0.000 0.906 15 L HN 0.036 nan 8.230 nan 0.000 0.436 16 I N -0.987 119.568 120.570 -0.025 0.000 2.151 16 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 16 I C 2.404 178.478 176.117 -0.072 0.000 1.080 16 I CA 1.618 62.891 61.300 -0.047 0.000 1.339 16 I CB -0.401 37.570 38.000 -0.048 0.000 1.039 16 I HN 0.263 nan 8.210 nan 0.000 0.409 17 L N -0.404 120.788 121.223 -0.052 0.000 2.027 17 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 17 L C 2.781 179.621 176.870 -0.050 0.000 1.074 17 L CA 1.527 56.317 54.840 -0.084 0.000 0.745 17 L CB -0.569 41.514 42.059 0.040 0.000 0.898 17 L HN 0.255 nan 8.230 nan 0.000 0.433 18 S N 0.190 115.931 115.700 0.068 0.000 2.365 18 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 18 S C 1.857 176.487 174.600 0.051 0.000 1.039 18 S CA 1.904 60.176 58.200 0.120 0.000 1.033 18 S CB -0.273 62.969 63.200 0.070 0.000 0.887 18 S HN 0.431 nan 8.310 nan 0.000 0.447 19 N N 1.274 119.965 118.700 -0.013 0.000 2.104 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 19 N C 1.933 177.387 175.510 -0.094 0.000 1.024 19 N CA 1.404 54.431 53.050 -0.039 0.000 0.853 19 N CB -0.634 37.826 38.487 -0.044 0.000 1.008 19 N HN 0.627 nan 8.380 nan 0.000 0.424 20 Q N -0.518 119.171 119.800 -0.187 0.000 2.061 20 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 20 Q C 1.729 177.520 176.000 -0.349 0.000 0.984 20 Q CA 1.325 56.943 55.803 -0.308 0.000 0.846 20 Q CB -0.290 28.183 28.738 -0.440 0.000 0.902 20 Q HN 0.470 nan 8.270 nan 0.000 0.421 21 Y N 1.108 121.364 120.300 -0.073 0.000 2.165 21 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 21 Y C 2.165 178.024 175.900 -0.068 0.000 1.155 21 Y CA 1.142 59.200 58.100 -0.070 0.000 1.164 21 Y CB -0.249 38.230 38.460 0.033 0.000 0.978 21 Y HN 0.030 nan 8.280 nan 0.000 0.513 22 K N -0.537 119.909 120.400 0.076 0.000 2.057 22 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 22 K C 2.113 178.703 176.600 -0.017 0.000 1.049 22 K CA 1.680 57.992 56.287 0.041 0.000 0.931 22 K CB -0.298 32.220 32.500 0.029 0.000 0.714 22 K HN 0.318 nan 8.250 nan 0.000 0.440 23 M N 0.204 119.763 119.600 -0.068 0.000 2.132 23 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 23 M C 2.279 178.500 176.300 -0.132 0.000 1.065 23 M CA 1.614 56.861 55.300 -0.088 0.000 1.122 23 M CB -0.305 32.233 32.600 -0.103 0.000 1.365 23 M HN 0.180 nan 8.290 nan 0.000 0.411 24 M N -0.718 118.730 119.600 -0.253 0.000 2.117 24 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 24 M C 2.064 178.186 176.300 -0.296 0.000 1.065 24 M CA 1.619 56.636 55.300 -0.471 0.000 1.114 24 M CB -0.708 31.315 32.600 -0.961 0.000 1.361 24 M HN 0.232 nan 8.290 nan 0.000 0.408 25 T N 0.626 115.139 114.554 -0.069 0.000 2.746 25 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 25 T C 1.753 176.509 174.700 0.093 0.000 1.039 25 T CA 1.340 63.547 62.100 0.178 0.000 1.142 25 T CB -0.188 68.794 68.868 0.189 0.000 0.866 25 T HN 0.366 nan 8.240 nan 0.000 0.444 26 M N 0.301 119.921 119.600 0.032 0.000 2.108 26 M HA -0.026 4.454 4.480 -0.000 0.000 0.261 26 M C 2.077 178.390 176.300 0.022 0.000 1.066 26 M CA 1.641 56.954 55.300 0.022 0.000 1.107 26 M CB -0.446 32.154 32.600 0.001 0.000 1.356 26 M HN 0.196 nan 8.290 nan 0.000 0.406 27 L N -1.286 119.939 121.223 0.005 0.000 2.209 27 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 27 L C 0.547 177.446 176.870 0.048 0.000 1.094 27 L CA 0.503 55.348 54.840 0.009 0.000 0.790 27 L CB -0.002 42.044 42.059 -0.023 0.000 0.932 27 L HN 0.171 nan 8.230 nan 0.000 0.447 28 D N -0.792 119.667 120.400 0.099 0.000 2.739 28 D HA 0.133 4.773 4.640 -0.000 0.000 0.335 28 D C -1.720 174.710 176.300 0.216 0.000 1.216 28 D CA -1.771 52.335 54.000 0.175 0.000 0.808 28 D CB 0.721 41.680 40.800 0.265 0.000 1.121 28 D HN -0.109 nan 8.370 nan 0.000 0.499 29 P HA -0.143 nan 4.420 nan 0.000 0.219 29 P C 1.318 178.662 177.300 0.074 0.000 1.146 29 P CA 0.718 63.882 63.100 0.105 0.000 0.808 29 P CB 0.265 32.005 31.700 0.066 0.000 0.779 30 A N 0.446 123.302 122.820 0.060 0.000 1.978 30 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 30 A C 1.897 179.469 177.584 -0.020 0.000 1.170 30 A CA 1.518 53.568 52.037 0.022 0.000 0.636 30 A CB -1.030 17.984 19.000 0.023 0.000 0.810 30 A HN 0.177 nan 8.150 nan 0.000 0.448 31 N N -0.476 118.200 118.700 -0.040 0.000 2.279 31 N HA 0.317 5.057 4.740 -0.000 0.000 0.226 31 N C 1.278 176.560 175.510 -0.380 0.000 1.126 31 N CA 0.686 53.582 53.050 -0.258 0.000 0.846 31 N CB 0.371 38.612 38.487 -0.411 0.000 1.050 31 N HN 0.432 nan 8.380 nan 0.000 0.502 32 A N 1.082 123.855 122.820 -0.078 0.000 1.948 32 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 32 A C 2.107 179.656 177.584 -0.058 0.000 1.177 32 A CA 1.470 53.524 52.037 0.028 0.000 0.636 32 A CB -0.359 18.679 19.000 0.063 0.000 0.815 32 A HN 0.435 nan 8.150 nan 0.000 0.449 33 E N -0.491 119.647 120.200 -0.103 0.000 2.058 33 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 33 E C 2.275 178.792 176.600 -0.138 0.000 0.997 33 E CA 1.499 57.843 56.400 -0.094 0.000 0.801 33 E CB -0.143 29.506 29.700 -0.086 0.000 0.746 33 E HN 0.610 nan 8.360 nan 0.000 0.450 34 R N -1.010 119.337 120.500 -0.255 0.000 2.073 34 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 34 R C 2.228 178.395 176.300 -0.223 0.000 1.134 34 R CA 1.925 57.853 56.100 -0.288 0.000 0.952 34 R CB -0.221 29.803 30.300 -0.461 0.000 0.850 34 R HN 0.267 nan 8.270 nan 0.000 0.433 35 Y N -0.524 119.754 120.300 -0.036 0.000 2.286 35 Y HA -0.009 4.541 4.550 -0.000 0.000 0.293 35 Y C 2.324 178.151 175.900 -0.122 0.000 1.124 35 Y CA 0.941 59.017 58.100 -0.041 0.000 1.178 35 Y CB -0.527 38.015 38.460 0.137 0.000 1.010 35 Y HN 0.005 nan 8.280 nan 0.000 0.536 36 R N 1.207 121.745 120.500 0.063 0.000 2.096 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 36 R C 2.409 178.678 176.300 -0.052 0.000 1.127 36 R CA 1.527 57.637 56.100 0.016 0.000 0.968 36 R CB -0.378 29.933 30.300 0.018 0.000 0.861 36 R HN 0.303 nan 8.270 nan 0.000 0.440 37 R N 0.070 120.524 120.500 -0.077 0.000 2.083 37 R HA -0.121 4.220 4.340 -0.000 0.000 0.237 37 R C 2.058 178.277 176.300 -0.136 0.000 1.137 37 R CA 1.895 57.947 56.100 -0.081 0.000 0.951 37 R CB -0.431 29.828 30.300 -0.070 0.000 0.851 37 R HN 0.315 nan 8.270 nan 0.000 0.434 38 L N 0.623 121.687 121.223 -0.266 0.000 2.046 38 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 38 L C 2.930 179.566 176.870 -0.389 0.000 1.077 38 L CA 1.533 56.113 54.840 -0.435 0.000 0.747 38 L CB -0.544 40.968 42.059 -0.912 0.000 0.896 38 L HN 0.411 nan 8.230 nan 0.000 0.432 39 Q N -0.304 119.296 119.800 -0.334 0.000 2.096 39 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 39 Q C 2.078 178.039 176.000 -0.066 0.000 0.982 39 Q CA 2.408 58.173 55.803 -0.062 0.000 0.850 39 Q CB -0.035 28.723 28.738 0.034 0.000 0.901 39 Q HN 0.469 nan 8.270 nan 0.000 0.422 40 T N 1.144 115.641 114.554 -0.095 0.000 2.684 40 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 40 T C 1.808 176.366 174.700 -0.236 0.000 1.036 40 T CA 1.483 63.500 62.100 -0.138 0.000 1.148 40 T CB -0.241 68.572 68.868 -0.091 0.000 0.863 40 T HN 0.276 nan 8.240 nan 0.000 0.436 41 I N 0.727 121.207 120.570 -0.149 0.000 2.208 41 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 41 I C 2.196 178.248 176.117 -0.108 0.000 1.097 41 I CA 0.997 62.235 61.300 -0.105 0.000 1.363 41 I CB -0.344 37.666 38.000 0.016 0.000 1.051 41 I HN 0.200 nan 8.210 nan 0.000 0.413 42 I N 0.527 121.063 120.570 -0.057 0.000 2.202 42 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 42 I C 2.466 178.557 176.117 -0.042 0.000 1.091 42 I CA 1.665 62.964 61.300 -0.002 0.000 1.368 42 I CB -1.251 36.803 38.000 0.089 0.000 1.058 42 I HN 0.326 nan 8.210 nan 0.000 0.410 43 E N 0.583 120.739 120.200 -0.073 0.000 2.072 43 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 43 E C 2.194 178.719 176.600 -0.125 0.000 0.985 43 E CA 0.901 57.254 56.400 -0.078 0.000 0.801 43 E CB -0.051 29.607 29.700 -0.070 0.000 0.750 43 E HN 0.450 nan 8.360 nan 0.000 0.452 44 R N -0.294 120.054 120.500 -0.254 0.000 2.276 44 R HA 0.069 4.409 4.340 -0.000 0.000 0.196 44 R C 0.925 177.090 176.300 -0.226 0.000 0.961 44 R CA 0.495 56.393 56.100 -0.336 0.000 1.024 44 R CB 0.336 30.183 30.300 -0.756 0.000 0.940 44 R HN 0.184 nan 8.270 nan 0.000 0.480 45 G N 1.681 110.392 108.800 -0.148 0.000 2.338 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 45 G C -0.522 174.452 174.900 0.123 0.000 1.040 45 G CA -0.164 44.931 45.100 -0.009 0.000 1.004 45 G HN 0.257 nan 8.290 nan 0.000 0.509 46 Y N 0.619 120.924 120.300 0.009 0.000 2.730 46 Y HA 0.314 4.864 4.550 -0.000 0.000 0.354 46 Y C 1.894 177.799 175.900 0.008 0.000 1.139 46 Y CA -0.315 57.789 58.100 0.005 0.000 1.516 46 Y CB 0.301 38.761 38.460 0.000 0.000 1.204 46 Y HN 0.179 nan 8.280 nan 0.000 0.520 47 G N 2.994 111.888 108.800 0.157 0.000 2.422 47 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 47 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 47 G C 1.609 176.546 174.900 0.062 0.000 1.140 47 G CA 0.510 45.662 45.100 0.087 0.000 0.775 47 G HN 0.595 nan 8.290 nan 0.000 0.545 48 L N 0.358 121.605 121.223 0.040 0.000 2.027 48 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 48 L C 2.711 179.601 176.870 0.033 0.000 1.074 48 L CA 1.994 56.844 54.840 0.017 0.000 0.745 48 L CB -0.725 41.324 42.059 -0.017 0.000 0.898 48 L HN 0.165 nan 8.230 nan 0.000 0.433 49 Q N -1.033 118.800 119.800 0.055 0.000 2.167 49 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 49 Q C 2.142 178.185 176.000 0.072 0.000 0.970 49 Q CA 1.882 57.723 55.803 0.063 0.000 0.855 49 Q CB -0.350 28.442 28.738 0.091 0.000 0.911 49 Q HN 0.528 nan 8.270 nan 0.000 0.438 50 M N -0.448 119.203 119.600 0.085 0.000 2.117 50 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 50 M C 2.223 178.569 176.300 0.075 0.000 1.065 50 M CA 1.570 56.919 55.300 0.082 0.000 1.114 50 M CB -0.305 32.341 32.600 0.077 0.000 1.361 50 M HN 0.135 nan 8.290 nan 0.000 0.408 51 R N 0.948 121.483 120.500 0.059 0.000 2.096 51 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 51 R C 1.780 178.109 176.300 0.049 0.000 1.139 51 R CA 2.003 58.133 56.100 0.049 0.000 0.952 51 R CB -0.162 30.158 30.300 0.032 0.000 0.854 51 R HN 0.439 nan 8.270 nan 0.000 0.436 52 E N 0.347 120.570 120.200 0.039 0.000 2.153 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 52 E C 2.078 178.697 176.600 0.033 0.000 0.988 52 E CA 1.240 57.655 56.400 0.025 0.000 0.811 52 E CB -0.092 29.617 29.700 0.014 0.000 0.746 52 E HN 0.388 nan 8.360 nan 0.000 0.466 53 L N 1.215 122.480 121.223 0.070 0.000 2.042 53 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 53 L C 1.967 178.944 176.870 0.179 0.000 1.076 53 L CA 1.002 55.913 54.840 0.119 0.000 0.749 53 L CB -0.401 41.768 42.059 0.183 0.000 0.893 53 L HN 0.098 nan 8.230 nan 0.000 0.432 54 D N -0.063 120.443 120.400 0.176 0.000 2.158 54 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 54 D C 2.196 178.591 176.300 0.157 0.000 0.995 54 D CA 1.031 55.159 54.000 0.214 0.000 0.846 54 D CB -0.171 40.698 40.800 0.115 0.000 0.941 54 D HN 0.149 nan 8.370 nan 0.000 0.456 55 R N 0.904 121.435 120.500 0.051 0.000 2.316 55 R HA 0.012 4.352 4.340 -0.000 0.000 0.202 55 R C 1.603 177.846 176.300 -0.095 0.000 1.029 55 R CA 0.199 56.293 56.100 -0.009 0.000 1.018 55 R CB -0.408 29.882 30.300 -0.017 0.000 0.888 55 R HN 0.493 nan 8.270 nan 0.000 0.471 56 E N -0.327 119.742 120.200 -0.219 0.000 2.427 56 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 56 E C -0.484 175.689 176.600 -0.712 0.000 1.028 56 E CA 0.360 56.469 56.400 -0.486 0.000 0.864 56 E CB 0.080 29.378 29.700 -0.670 0.000 0.813 56 E HN 0.099 nan 8.360 nan 0.000 0.514 57 F N 0.630 120.578 119.950 -0.004 0.000 2.444 57 F HA 0.482 5.009 4.527 -0.000 0.000 0.342 57 F C 0.861 176.648 175.800 -0.023 0.000 1.121 57 F CA -0.848 57.146 58.000 -0.011 0.000 0.997 57 F CB 1.792 40.789 39.000 -0.006 0.000 1.130 57 F HN -0.225 nan 8.300 nan 0.000 0.454 58 G N 1.293 110.153 108.800 0.102 0.000 3.016 58 G HA2 0.654 4.614 3.960 -0.000 0.000 0.270 58 G HA3 0.654 4.614 3.960 -0.000 0.000 0.270 58 G C -1.720 173.197 174.900 0.028 0.000 1.352 58 G CA -0.551 44.568 45.100 0.031 0.000 1.060 58 G HN 0.517 nan 8.290 nan 0.000 0.538 59 E N -1.085 119.107 120.200 -0.014 0.000 2.321 59 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 59 E C -2.158 174.406 176.600 -0.061 0.000 0.902 59 E CA -0.702 55.681 56.400 -0.028 0.000 0.758 59 E CB 2.576 32.264 29.700 -0.021 0.000 1.213 59 E HN 0.263 nan 8.360 nan 0.000 0.426 60 L N 4.342 125.514 121.223 -0.085 0.000 2.415 60 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 60 L C -0.809 175.987 176.870 -0.124 0.000 0.984 60 L CA -0.364 54.403 54.840 -0.122 0.000 0.853 60 L CB 1.122 43.065 42.059 -0.193 0.000 1.215 60 L HN 0.424 nan 8.230 nan 0.000 0.419 61 K N 2.734 123.083 120.400 -0.085 0.000 2.380 61 K HA 0.002 4.322 4.320 -0.000 0.000 0.267 61 K C 0.942 177.500 176.600 -0.070 0.000 0.990 61 K CA 0.245 56.496 56.287 -0.059 0.000 0.946 61 K CB 0.761 33.242 32.500 -0.031 0.000 0.937 61 K HN 0.706 nan 8.250 nan 0.000 0.491 62 E N 2.065 122.240 120.200 -0.041 0.000 2.070 62 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 62 E C 1.071 177.666 176.600 -0.009 0.000 1.004 62 E CA 1.487 57.872 56.400 -0.025 0.000 0.805 62 E CB 0.259 29.959 29.700 0.000 0.000 0.744 62 E HN 0.444 nan 8.360 nan 0.000 0.451 63 E N -0.292 119.913 120.200 0.008 0.000 2.150 63 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 63 E C 2.125 178.759 176.600 0.057 0.000 0.985 63 E CA 1.252 57.675 56.400 0.039 0.000 0.814 63 E CB -0.193 29.536 29.700 0.048 0.000 0.752 63 E HN 0.325 nan 8.360 nan 0.000 0.466 64 T N 0.776 115.344 114.554 0.024 0.000 2.777 64 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 64 T C 2.191 176.869 174.700 -0.036 0.000 1.040 64 T CA 1.136 63.252 62.100 0.027 0.000 1.141 64 T CB -0.480 68.348 68.868 -0.066 0.000 0.868 64 T HN 0.235 nan 8.240 nan 0.000 0.444 65 C N 1.582 120.782 119.300 -0.167 0.000 2.398 65 C HA -0.099 4.361 4.460 -0.000 0.000 0.276 65 C C 2.906 177.943 174.990 0.079 0.000 1.222 65 C CA 0.683 59.544 59.018 -0.262 0.000 1.746 65 C CB -1.031 26.539 27.740 -0.284 0.000 2.039 65 C HN 0.539 nan 8.230 nan 0.000 0.470 66 R N 0.005 120.555 120.500 0.083 0.000 2.092 66 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 66 R C 2.183 178.568 176.300 0.141 0.000 1.119 66 R CA 1.806 57.983 56.100 0.127 0.000 0.970 66 R CB -0.812 29.545 30.300 0.096 0.000 0.864 66 R HN 0.550 nan 8.270 nan 0.000 0.440 67 T N 1.589 116.224 114.554 0.134 0.000 2.720 67 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 67 T C 1.925 176.699 174.700 0.125 0.000 1.037 67 T CA 1.240 63.415 62.100 0.126 0.000 1.144 67 T CB -0.166 68.788 68.868 0.144 0.000 0.864 67 T HN 0.150 nan 8.240 nan 0.000 0.444 68 I N 0.448 121.137 120.570 0.198 0.000 2.163 68 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 68 I C 2.244 178.442 176.117 0.136 0.000 1.085 68 I CA 1.367 62.824 61.300 0.260 0.000 1.347 68 I CB -0.384 37.833 38.000 0.362 0.000 1.044 68 I HN 0.215 nan 8.210 nan 0.000 0.408 69 I N 0.428 121.105 120.570 0.179 0.000 2.226 69 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 69 I C 2.223 178.384 176.117 0.073 0.000 1.100 69 I CA 1.432 62.816 61.300 0.140 0.000 1.374 69 I CB -0.394 37.739 38.000 0.222 0.000 1.057 69 I HN 0.238 nan 8.210 nan 0.000 0.413 70 D N 1.141 121.615 120.400 0.122 0.000 2.149 70 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 70 D C 2.125 178.432 176.300 0.011 0.000 0.990 70 D CA 1.394 55.501 54.000 0.178 0.000 0.839 70 D CB -0.056 40.901 40.800 0.261 0.000 0.948 70 D HN 0.294 nan 8.370 nan 0.000 0.460 71 I N -0.236 120.265 120.570 -0.115 0.000 2.179 71 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 71 I C 2.512 178.345 176.117 -0.474 0.000 1.088 71 I CA 0.828 61.937 61.300 -0.318 0.000 1.357 71 I CB -0.210 37.562 38.000 -0.379 0.000 1.051 71 I HN 0.061 nan 8.210 nan 0.000 0.409 72 M N -0.197 119.028 119.600 -0.624 0.000 2.117 72 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 72 M C 2.296 178.293 176.300 -0.505 0.000 1.065 72 M CA 1.618 56.410 55.300 -0.845 0.000 1.114 72 M CB -0.487 31.361 32.600 -1.253 0.000 1.361 72 M HN 0.090 nan 8.290 nan 0.000 0.408 73 E N 0.994 121.012 120.200 -0.303 0.000 2.085 73 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 73 E C 1.890 178.368 176.600 -0.203 0.000 0.994 73 E CA 1.591 58.027 56.400 0.061 0.000 0.801 73 E CB -0.327 29.568 29.700 0.324 0.000 0.743 73 E HN 0.441 nan 8.360 nan 0.000 0.453 74 M N -1.045 118.119 119.600 -0.727 0.000 2.080 74 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 74 M C 1.579 177.286 176.300 -0.988 0.000 1.068 74 M CA 1.730 56.079 55.300 -1.586 0.000 1.109 74 M CB -0.241 31.450 32.600 -1.516 0.000 1.342 74 M HN 0.207 nan 8.290 nan 0.000 0.405 75 Y N -0.864 119.091 120.300 -0.574 0.000 2.293 75 Y HA -0.249 4.301 4.550 -0.000 0.000 0.291 75 Y C 2.486 178.203 175.900 -0.306 0.000 1.137 75 Y CA 2.035 59.884 58.100 -0.417 0.000 1.202 75 Y CB -0.762 37.470 38.460 -0.381 0.000 0.990 75 Y HN 0.514 nan 8.280 nan 0.000 0.537 76 H N -0.228 118.799 119.070 -0.072 0.000 2.319 76 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 76 H C 2.201 177.565 175.328 0.059 0.000 1.092 76 H CA 1.801 57.914 56.048 0.110 0.000 1.302 76 H CB -0.379 29.619 29.762 0.394 0.000 1.373 76 H HN 0.209 nan 8.280 nan 0.000 0.497 77 A N 0.771 123.433 122.820 -0.264 0.000 1.883 77 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 77 A C 2.658 180.058 177.584 -0.307 0.000 1.186 77 A CA 1.717 53.539 52.037 -0.357 0.000 0.624 77 A CB -1.001 17.673 19.000 -0.543 0.000 0.822 77 A HN 0.487 nan 8.150 nan 0.000 0.444 78 L N -1.671 119.327 121.223 -0.375 0.000 2.017 78 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 78 L C 2.785 179.595 176.870 -0.100 0.000 1.073 78 L CA 1.682 56.359 54.840 -0.272 0.000 0.745 78 L CB -0.724 41.094 42.059 -0.401 0.000 0.894 78 L HN 0.571 nan 8.230 nan 0.000 0.432 79 H N -0.069 118.911 119.070 -0.150 0.000 2.326 79 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 79 H C 2.273 177.647 175.328 0.077 0.000 1.081 79 H CA 1.990 58.012 56.048 -0.044 0.000 1.334 79 H CB 0.204 29.904 29.762 -0.103 0.000 1.385 79 H HN 0.078 nan 8.280 nan 0.000 0.504 80 V N 0.498 120.473 119.914 0.102 0.000 2.332 80 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 80 V C 2.740 178.855 176.094 0.035 0.000 1.055 80 V CA 1.872 64.209 62.300 0.061 0.000 1.038 80 V CB -0.701 31.064 31.823 -0.098 0.000 0.651 80 V HN 0.377 nan 8.190 nan 0.000 0.450 81 S N -1.360 114.336 115.700 -0.007 0.000 2.359 81 S HA -0.282 4.188 4.470 -0.000 0.000 0.224 81 S C 1.509 176.139 174.600 0.051 0.000 1.035 81 S CA 2.019 60.229 58.200 0.016 0.000 1.018 81 S CB -0.523 62.672 63.200 -0.008 0.000 0.876 81 S HN 0.799 nan 8.310 nan 0.000 0.448 82 W N 2.767 123.978 121.300 -0.149 0.000 2.335 82 W HA -0.229 4.431 4.660 0.000 0.000 0.311 82 W C 2.644 179.068 176.519 -0.158 0.000 1.213 82 W CA 1.992 59.236 57.345 -0.170 0.000 1.274 82 W CB -0.641 28.668 29.460 -0.251 0.000 1.148 82 W HN 0.370 nan 8.180 nan 0.000 0.498 83 S N 0.009 115.691 115.700 -0.029 0.000 2.423 83 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 83 S C 1.500 175.974 174.600 -0.211 0.000 1.014 83 S CA 1.340 59.400 58.200 -0.235 0.000 0.965 83 S CB -0.747 62.498 63.200 0.074 0.000 0.785 83 S HN 0.349 nan 8.310 nan 0.000 0.495 84 N N 1.074 119.714 118.700 -0.101 0.000 2.398 84 N HA 0.286 5.026 4.740 -0.000 0.000 0.188 84 N C -0.049 175.404 175.510 -0.094 0.000 1.122 84 N CA 0.073 53.088 53.050 -0.058 0.000 0.866 84 N CB -0.256 38.255 38.487 0.040 0.000 0.970 84 N HN 0.478 nan 8.380 nan 0.000 0.462 85 L N 1.192 122.312 121.223 -0.172 0.000 2.416 85 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 85 L C 1.949 178.715 176.870 -0.172 0.000 1.161 85 L CA 0.045 54.790 54.840 -0.158 0.000 0.845 85 L CB 0.956 42.894 42.059 -0.202 0.000 1.119 85 L HN 0.114 nan 8.230 nan 0.000 0.464 86 Q N 1.607 121.340 119.800 -0.111 0.000 2.046 86 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 86 Q C 0.148 176.082 176.000 -0.110 0.000 0.975 86 Q CA 1.252 56.996 55.803 -0.097 0.000 0.836 86 Q CB 0.338 29.039 28.738 -0.062 0.000 0.896 86 Q HN 0.627 nan 8.270 nan 0.000 0.428 87 D N -0.135 120.205 120.400 -0.099 0.000 2.441 87 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 87 D C -0.219 176.010 176.300 -0.118 0.000 1.073 87 D CA -0.104 53.840 54.000 -0.094 0.000 0.850 87 D CB 1.315 42.081 40.800 -0.057 0.000 1.062 87 D HN 0.165 nan 8.370 nan 0.000 0.524 88 Q N 2.156 121.857 119.800 -0.166 0.000 2.515 88 Q HA -0.036 4.304 4.340 -0.000 0.000 0.212 88 Q C 0.183 176.155 176.000 -0.046 0.000 0.970 88 Q CA 0.268 55.952 55.803 -0.199 0.000 0.941 88 Q CB 0.041 28.553 28.738 -0.377 0.000 0.998 88 Q HN 0.586 nan 8.270 nan 0.000 0.518 89 Q N -0.660 119.122 119.800 -0.031 0.000 2.435 89 Q HA -0.276 4.064 4.340 -0.000 0.000 0.286 89 Q C -0.181 175.839 176.000 0.032 0.000 1.229 89 Q CA 0.517 56.322 55.803 0.002 0.000 0.884 89 Q CB -2.047 26.694 28.738 0.006 0.000 1.245 89 Q HN 0.330 nan 8.270 nan 0.000 0.488 90 S N -2.053 113.672 115.700 0.043 0.000 3.380 90 S HA -0.214 4.256 4.470 -0.000 0.000 0.300 90 S C 0.435 175.100 174.600 0.109 0.000 1.255 90 S CA 1.040 59.281 58.200 0.068 0.000 0.963 90 S CB -1.182 62.042 63.200 0.041 0.000 1.106 90 S HN 0.554 nan 8.310 nan 0.000 0.629 91 I N 2.429 123.100 120.570 0.168 0.000 2.587 91 I HA 0.047 4.217 4.170 -0.000 0.000 0.284 91 I C 0.693 176.948 176.117 0.229 0.000 1.134 91 I CA -0.081 61.334 61.300 0.191 0.000 1.410 91 I CB 0.296 38.454 38.000 0.262 0.000 1.392 91 I HN 0.117 nan 8.210 nan 0.000 0.545 92 D N 6.222 126.666 120.400 0.073 0.000 2.417 92 D HA -0.078 4.562 4.640 -0.000 0.000 0.250 92 D C 1.124 177.305 176.300 -0.199 0.000 1.166 92 D CA 0.337 54.339 54.000 0.002 0.000 0.881 92 D CB 0.876 41.665 40.800 -0.018 0.000 1.164 92 D HN 0.582 nan 8.370 nan 0.000 0.467 93 E N 3.455 123.460 120.200 -0.325 0.000 2.160 93 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 93 E C 1.722 178.053 176.600 -0.447 0.000 0.991 93 E CA 0.648 56.568 56.400 -0.800 0.000 0.810 93 E CB 0.139 29.402 29.700 -0.728 0.000 0.742 93 E HN 0.475 nan 8.360 nan 0.000 0.466 94 R N 0.343 120.704 120.500 -0.233 0.000 2.200 94 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 94 R C 2.012 178.241 176.300 -0.119 0.000 1.127 94 R CA 1.259 57.270 56.100 -0.149 0.000 0.989 94 R CB 0.049 30.292 30.300 -0.095 0.000 0.869 94 R HN 0.086 nan 8.270 nan 0.000 0.459 95 R N -0.280 120.140 120.500 -0.133 0.000 2.275 95 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 95 R C 1.186 177.472 176.300 -0.024 0.000 0.989 95 R CA 0.960 57.023 56.100 -0.062 0.000 1.016 95 R CB 0.595 30.857 30.300 -0.063 0.000 0.918 95 R HN 0.188 nan 8.270 nan 0.000 0.473 96 V N -2.122 117.709 119.914 -0.138 0.000 3.043 96 V HA 0.289 4.409 4.120 -0.000 0.000 0.357 96 V C -0.202 175.943 176.094 0.084 0.000 1.372 96 V CA -0.393 61.865 62.300 -0.069 0.000 1.214 96 V CB 0.679 32.324 31.823 -0.298 0.000 1.224 96 V HN -0.140 nan 8.190 nan 0.000 0.507 97 T N 2.215 116.793 114.554 0.040 0.000 2.770 97 T HA 0.503 4.854 4.350 -0.000 0.000 0.283 97 T C -0.702 173.767 174.700 -0.384 0.000 0.988 97 T CA -0.212 61.818 62.100 -0.116 0.000 0.957 97 T CB 1.423 70.202 68.868 -0.148 0.000 0.930 97 T HN 0.350 nan 8.240 nan 0.000 0.443 98 F N 4.433 123.868 119.950 -0.859 0.000 2.533 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.378 98 F C 0.682 176.243 175.800 -0.398 0.000 1.070 98 F CA -0.838 56.471 58.000 -1.152 0.000 1.172 98 F CB 0.100 38.656 39.000 -0.739 0.000 1.085 98 F HN 0.538 nan 8.300 nan 0.000 0.552 99 L N 5.884 126.641 121.223 -0.777 0.000 2.567 99 L HA 0.300 4.640 4.340 -0.000 0.000 0.225 99 L C 1.435 177.947 176.870 -0.597 0.000 1.119 99 L CA 0.395 54.926 54.840 -0.514 0.000 0.871 99 L CB -1.088 40.797 42.059 -0.291 0.000 1.036 99 L HN 0.997 nan 8.230 nan 0.000 0.459 100 G N 0.336 108.358 108.800 -1.297 0.000 2.484 100 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 100 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 100 G C -0.723 173.875 174.900 -0.503 0.000 1.250 100 G CA -0.551 44.037 45.100 -0.854 0.000 0.926 100 G HN -0.029 nan 8.290 nan 0.000 0.581 101 F N 0.136 120.159 119.950 0.121 0.000 2.650 101 F HA 0.587 5.114 4.527 0.000 0.000 0.320 101 F C -0.147 175.726 175.800 0.122 0.000 1.091 101 F CA -0.245 57.884 58.000 0.215 0.000 0.962 101 F CB 1.985 41.204 39.000 0.364 0.000 1.363 101 F HN 0.517 nan 8.300 nan 0.000 0.482 102 D N 1.080 121.684 120.400 0.339 0.000 2.338 102 D HA 0.395 5.035 4.640 -0.000 0.000 0.255 102 D C 0.926 177.298 176.300 0.120 0.000 1.237 102 D CA 0.320 54.414 54.000 0.157 0.000 0.883 102 D CB 1.401 42.272 40.800 0.118 0.000 1.087 102 D HN 0.638 nan 8.370 nan 0.000 0.485 103 A N 4.250 127.120 122.820 0.084 0.000 1.915 103 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 103 A C 2.100 179.689 177.584 0.008 0.000 1.198 103 A CA 2.427 54.492 52.037 0.047 0.000 0.647 103 A CB -0.850 18.165 19.000 0.025 0.000 0.825 103 A HN 0.671 nan 8.150 nan 0.000 0.456 104 A N -1.562 121.256 122.820 -0.002 0.000 1.898 104 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 104 A C 2.246 179.809 177.584 -0.035 0.000 1.183 104 A CA 2.310 54.336 52.037 -0.019 0.000 0.622 104 A CB -0.693 18.297 19.000 -0.018 0.000 0.824 104 A HN 0.934 nan 8.150 nan 0.000 0.444 105 T N -4.081 110.456 114.554 -0.029 0.000 3.003 105 T HA 0.292 4.642 4.350 -0.000 0.000 0.261 105 T C 0.509 175.137 174.700 -0.120 0.000 1.003 105 T CA 0.412 62.477 62.100 -0.059 0.000 0.917 105 T CB 0.189 69.042 68.868 -0.024 0.000 1.084 105 T HN 0.423 nan 8.240 nan 0.000 0.522 106 E N 0.576 120.718 120.200 -0.097 0.000 2.995 106 E HA 0.520 4.870 4.350 -0.000 0.000 0.203 106 E C 1.457 177.913 176.600 -0.239 0.000 0.980 106 E CA -0.156 56.110 56.400 -0.224 0.000 1.172 106 E CB 0.717 30.497 29.700 0.134 0.000 1.088 106 E HN 0.481 nan 8.360 nan 0.000 0.463 107 A N 0.996 123.701 122.820 -0.191 0.000 1.940 107 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 107 A C 2.099 179.612 177.584 -0.118 0.000 1.176 107 A CA 1.234 53.211 52.037 -0.099 0.000 0.631 107 A CB -0.159 18.793 19.000 -0.081 0.000 0.814 107 A HN 0.137 nan 8.150 nan 0.000 0.446 108 R N -1.619 118.724 120.500 -0.260 0.000 2.096 108 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 108 R C 1.968 178.255 176.300 -0.021 0.000 1.127 108 R CA 1.766 57.761 56.100 -0.175 0.000 0.968 108 R CB -0.449 29.697 30.300 -0.257 0.000 0.861 108 R HN 0.653 nan 8.270 nan 0.000 0.440 109 Y N 0.138 120.315 120.300 -0.205 0.000 2.184 109 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 109 Y C 2.057 177.900 175.900 -0.094 0.000 1.129 109 Y CA 0.181 58.052 58.100 -0.382 0.000 1.144 109 Y CB -1.014 36.795 38.460 -1.085 0.000 0.995 109 Y HN 0.012 nan 8.280 nan 0.000 0.513 110 L N 0.459 121.810 121.223 0.214 0.000 2.042 110 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 110 L C 2.391 179.420 176.870 0.266 0.000 1.076 110 L CA 2.204 57.249 54.840 0.342 0.000 0.749 110 L CB -1.294 40.931 42.059 0.276 0.000 0.893 110 L HN 0.226 nan 8.230 nan 0.000 0.432 111 G N -1.928 106.987 108.800 0.192 0.000 2.440 111 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 111 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 111 G C 1.577 176.626 174.900 0.249 0.000 1.154 111 G CA 0.988 46.197 45.100 0.182 0.000 0.767 111 G HN 0.498 nan 8.290 nan 0.000 0.552 112 Y N 0.936 121.314 120.300 0.129 0.000 2.242 112 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 112 Y C 2.897 178.925 175.900 0.212 0.000 1.137 112 Y CA 0.996 59.188 58.100 0.154 0.000 1.181 112 Y CB -0.222 38.301 38.460 0.105 0.000 0.989 112 Y HN 0.047 nan 8.280 nan 0.000 0.527 113 V N 0.383 120.440 119.914 0.239 0.000 2.295 113 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 113 V C 2.370 178.468 176.094 0.007 0.000 1.049 113 V CA 2.340 64.701 62.300 0.102 0.000 1.024 113 V CB -0.522 31.439 31.823 0.230 0.000 0.648 113 V HN 0.323 nan 8.190 nan 0.000 0.447 114 R N -1.099 119.474 120.500 0.123 0.000 2.081 114 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 114 R C 2.224 178.579 176.300 0.093 0.000 1.131 114 R CA 1.954 58.136 56.100 0.137 0.000 0.960 114 R CB -0.542 29.873 30.300 0.192 0.000 0.856 114 R HN 0.525 nan 8.270 nan 0.000 0.436 115 F N 1.090 121.007 119.950 -0.055 0.000 2.095 115 F HA -0.232 4.295 4.527 0.000 0.000 0.298 115 F C 2.181 177.869 175.800 -0.186 0.000 1.104 115 F CA 1.496 59.431 58.000 -0.108 0.000 1.232 115 F CB -0.014 38.913 39.000 -0.121 0.000 0.987 115 F HN -0.099 nan 8.300 nan 0.000 0.475 116 M N -0.363 119.125 119.600 -0.188 0.000 2.175 116 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 116 M C 2.139 178.287 176.300 -0.252 0.000 1.063 116 M CA 1.107 56.239 55.300 -0.280 0.000 1.119 116 M CB -1.261 31.189 32.600 -0.251 0.000 1.377 116 M HN 0.088 nan 8.290 nan 0.000 0.415 117 V N 0.730 120.537 119.914 -0.178 0.000 2.331 117 V HA -0.170 3.950 4.120 -0.000 0.000 0.242 117 V C 1.990 178.010 176.094 -0.124 0.000 1.034 117 V CA 1.427 63.650 62.300 -0.128 0.000 1.027 117 V CB -0.675 31.134 31.823 -0.022 0.000 0.667 117 V HN 0.390 nan 8.190 nan 0.000 0.457 118 N N -0.082 118.559 118.700 -0.097 0.000 2.376 118 N HA -0.026 4.714 4.740 -0.000 0.000 0.177 118 N C 1.520 176.929 175.510 -0.168 0.000 1.024 118 N CA 1.006 54.004 53.050 -0.087 0.000 0.893 118 N CB 0.243 38.720 38.487 -0.016 0.000 0.980 118 N HN 0.376 nan 8.380 nan 0.000 0.439 119 V N 1.189 120.909 119.914 -0.322 0.000 2.599 119 V HA 0.041 4.161 4.120 -0.000 0.000 0.237 119 V C 1.825 177.658 176.094 -0.436 0.000 1.081 119 V CA 0.842 62.878 62.300 -0.441 0.000 1.107 119 V CB -0.169 31.184 31.823 -0.783 0.000 0.808 119 V HN 0.057 nan 8.190 nan 0.000 0.486 120 E N 0.845 120.722 120.200 -0.538 0.000 2.347 120 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 120 E C 1.808 178.252 176.600 -0.260 0.000 1.008 120 E CA 0.961 57.141 56.400 -0.366 0.000 0.852 120 E CB -0.291 29.204 29.700 -0.342 0.000 0.783 120 E HN 0.700 nan 8.360 nan 0.000 0.505 121 G N 2.125 110.774 108.800 -0.251 0.000 2.147 121 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.244 121 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.244 121 G C 0.270 175.018 174.900 -0.254 0.000 1.005 121 G CA 0.535 45.508 45.100 -0.212 0.000 0.713 121 G HN 0.259 nan 8.290 nan 0.000 0.515 122 R N -0.952 119.364 120.500 -0.306 0.000 2.459 122 R HA 0.500 4.840 4.340 -0.000 0.000 0.281 122 R C 0.864 176.892 176.300 -0.453 0.000 1.050 122 R CA -0.558 55.259 56.100 -0.471 0.000 1.055 122 R CB 0.137 30.101 30.300 -0.560 0.000 1.045 122 R HN 0.568 nan 8.270 nan 0.000 0.495 123 Y N 0.018 120.073 120.300 -0.408 0.000 3.589 123 Y HA -0.277 4.273 4.550 -0.000 0.000 0.218 123 Y C 1.445 177.131 175.900 -0.357 0.000 1.234 123 Y CA 1.192 58.899 58.100 -0.654 0.000 1.576 123 Y CB -2.599 35.034 38.460 -1.378 0.000 1.487 123 Y HN 0.813 nan 8.280 nan 0.000 0.616 124 T N -5.220 109.220 114.554 -0.191 0.000 3.035 124 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 124 T C 1.274 175.883 174.700 -0.151 0.000 1.109 124 T CA 1.631 63.627 62.100 -0.173 0.000 1.119 124 T CB -0.141 68.562 68.868 -0.275 0.000 0.900 124 T HN 0.600 nan 8.240 nan 0.000 0.503 125 H N -0.204 118.970 119.070 0.173 0.000 2.548 125 H HA 0.302 4.858 4.556 0.000 0.000 0.265 125 H C 0.071 175.605 175.328 0.344 0.000 0.969 125 H CA -0.624 55.555 56.048 0.220 0.000 1.155 125 H CB -0.268 29.608 29.762 0.190 0.000 1.394 125 H HN 0.330 nan 8.280 nan 0.000 0.570 126 F N 1.880 121.964 119.950 0.223 0.000 2.506 126 F HA -0.008 4.519 4.527 -0.000 0.000 0.351 126 F C 1.175 177.066 175.800 0.151 0.000 1.136 126 F CA -0.778 57.349 58.000 0.212 0.000 1.298 126 F CB 0.282 39.503 39.000 0.367 0.000 1.145 126 F HN -0.021 nan 8.300 nan 0.000 0.593 127 D N 1.965 122.463 120.400 0.162 0.000 2.339 127 D HA 0.266 4.906 4.640 -0.000 0.000 0.256 127 D C 0.538 176.705 176.300 -0.221 0.000 1.214 127 D CA -0.041 53.948 54.000 -0.018 0.000 0.877 127 D CB 1.159 41.911 40.800 -0.080 0.000 1.111 127 D HN 0.569 nan 8.370 nan 0.000 0.478 128 A N 3.474 126.034 122.820 -0.434 0.000 2.235 128 A HA 0.420 4.740 4.320 -0.000 0.000 0.208 128 A C 1.432 178.621 177.584 -0.657 0.000 1.172 128 A CA 0.759 52.155 52.037 -1.069 0.000 0.786 128 A CB -0.833 17.709 19.000 -0.763 0.000 0.804 128 A HN 0.933 nan 8.150 nan 0.000 0.479 129 G N -0.490 108.093 108.800 -0.362 0.000 2.574 129 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.282 129 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.282 129 G C 0.837 175.609 174.900 -0.213 0.000 1.257 129 G CA 1.265 46.226 45.100 -0.232 0.000 0.956 129 G HN 1.374 nan 8.290 nan 0.000 0.560 130 T N -4.091 110.344 114.554 -0.199 0.000 3.054 130 T HA 0.428 4.778 4.350 -0.000 0.000 0.255 130 T C 0.911 175.310 174.700 -0.503 0.000 1.035 130 T CA 1.286 63.196 62.100 -0.316 0.000 0.941 130 T CB 0.129 68.780 68.868 -0.362 0.000 1.026 130 T HN 0.826 nan 8.240 nan 0.000 0.533 131 H N 0.534 119.551 119.070 -0.087 0.000 2.637 131 H HA 0.533 5.089 4.556 0.000 0.000 0.245 131 H C 1.201 176.508 175.328 -0.034 0.000 1.190 131 H CA -0.439 55.581 56.048 -0.046 0.000 0.934 131 H CB 0.336 30.084 29.762 -0.023 0.000 1.950 131 H HN 0.383 nan 8.280 nan 0.000 0.614 132 G N 0.765 109.547 108.800 -0.030 0.000 2.372 132 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.297 132 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.297 132 G C 0.109 175.098 174.900 0.150 0.000 1.005 132 G CA 0.583 45.673 45.100 -0.016 0.000 1.173 132 G HN 0.544 nan 8.290 nan 0.000 0.511 133 F N -2.765 117.213 119.950 0.046 0.000 2.840 133 F HA -0.197 4.330 4.527 -0.000 0.000 0.310 133 F C 1.066 176.871 175.800 0.008 0.000 0.688 133 F CA 0.736 58.730 58.000 -0.011 0.000 1.286 133 F CB -1.898 37.141 39.000 0.065 0.000 1.612 133 F HN 0.653 nan 8.300 nan 0.000 0.335 134 N N 1.360 120.161 118.700 0.168 0.000 2.402 134 N HA 0.530 5.270 4.740 -0.000 0.000 0.252 134 N C 0.808 176.335 175.510 0.028 0.000 1.118 134 N CA 0.696 53.813 53.050 0.112 0.000 0.945 134 N CB 1.241 39.770 38.487 0.071 0.000 1.147 134 N HN 0.244 nan 8.380 nan 0.000 0.495 135 A N 3.354 126.182 122.820 0.013 0.000 2.167 135 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 135 A C 0.913 178.466 177.584 -0.051 0.000 1.151 135 A CA 0.689 52.697 52.037 -0.048 0.000 0.735 135 A CB -0.437 18.511 19.000 -0.086 0.000 0.802 135 A HN 0.882 nan 8.150 nan 0.000 0.467 136 Q N -1.767 118.005 119.800 -0.048 0.000 2.406 136 Q HA -0.194 4.146 4.340 -0.000 0.000 0.236 136 Q C 0.150 176.126 176.000 -0.039 0.000 0.799 136 Q CA 1.220 56.981 55.803 -0.071 0.000 1.286 136 Q CB -2.384 26.276 28.738 -0.130 0.000 1.615 136 Q HN 0.636 nan 8.270 nan 0.000 0.621 137 T N -1.076 113.467 114.554 -0.018 0.000 2.885 137 T HA 0.494 4.844 4.350 -0.000 0.000 0.322 137 T C -2.955 171.756 174.700 0.019 0.000 1.387 137 T CA -1.622 60.473 62.100 -0.008 0.000 1.041 137 T CB 2.002 70.854 68.868 -0.027 0.000 1.287 137 T HN -0.242 nan 8.240 nan 0.000 0.491 138 P HA 0.313 nan 4.420 nan 0.000 0.271 138 P C 0.211 177.543 177.300 0.054 0.000 1.220 138 P CA -0.305 62.856 63.100 0.103 0.000 0.768 138 P CB 0.381 32.146 31.700 0.108 0.000 0.848 139 M N 0.793 120.445 119.600 0.086 0.000 2.304 139 M HA 0.068 4.548 4.480 -0.000 0.000 0.281 139 M C 1.580 177.794 176.300 -0.142 0.000 1.014 139 M CA 0.199 55.338 55.300 -0.268 0.000 1.054 139 M CB -0.676 31.481 32.600 -0.739 0.000 1.551 139 M HN 0.512 nan 8.290 nan 0.000 0.548 140 W N 2.853 124.274 121.300 0.201 0.000 2.317 140 W HA -0.226 4.434 4.660 0.000 0.000 0.318 140 W C 1.387 178.015 176.519 0.181 0.000 1.227 140 W CA 2.089 59.640 57.345 0.343 0.000 1.269 140 W CB -0.200 29.490 29.460 0.383 0.000 1.155 140 W HN 0.331 nan 8.180 nan 0.000 0.484 141 E N 0.285 120.632 120.200 0.245 0.000 2.085 141 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 141 E C 1.927 178.517 176.600 -0.017 0.000 0.994 141 E CA 1.831 58.287 56.400 0.094 0.000 0.801 141 E CB -0.201 29.582 29.700 0.138 0.000 0.743 141 E HN 0.196 nan 8.360 nan 0.000 0.453 142 K N 0.218 120.581 120.400 -0.063 0.000 2.026 142 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 142 K C 1.951 178.537 176.600 -0.023 0.000 1.048 142 K CA 1.320 57.556 56.287 -0.086 0.000 0.929 142 K CB -0.462 31.937 32.500 -0.170 0.000 0.713 142 K HN 0.129 nan 8.250 nan 0.000 0.439 143 Y N 1.807 122.076 120.300 -0.051 0.000 2.207 143 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 143 Y C 2.293 178.088 175.900 -0.175 0.000 1.156 143 Y CA 0.944 58.986 58.100 -0.096 0.000 1.182 143 Y CB -0.629 37.776 38.460 -0.092 0.000 0.979 143 Y HN 0.100 nan 8.280 nan 0.000 0.521 144 Q N 0.251 119.984 119.800 -0.112 0.000 2.084 144 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 144 Q C 2.346 178.330 176.000 -0.027 0.000 0.978 144 Q CA 1.343 57.064 55.803 -0.136 0.000 0.844 144 Q CB -0.554 28.082 28.738 -0.170 0.000 0.898 144 Q HN 0.488 nan 8.270 nan 0.000 0.426 145 R N -0.167 120.326 120.500 -0.011 0.000 2.083 145 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 145 R C 2.472 178.780 176.300 0.013 0.000 1.137 145 R CA 1.563 57.668 56.100 0.008 0.000 0.951 145 R CB -0.284 30.019 30.300 0.006 0.000 0.851 145 R HN 0.273 nan 8.270 nan 0.000 0.434 146 M N 0.401 120.007 119.600 0.009 0.000 2.086 146 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 146 M C 2.296 178.591 176.300 -0.008 0.000 1.067 146 M CA 1.654 56.942 55.300 -0.020 0.000 1.116 146 M CB -0.335 32.240 32.600 -0.042 0.000 1.348 146 M HN 0.147 nan 8.290 nan 0.000 0.407 147 L N -0.025 121.205 121.223 0.012 0.000 2.042 147 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 147 L C 2.380 179.322 176.870 0.120 0.000 1.076 147 L CA 1.359 56.245 54.840 0.077 0.000 0.749 147 L CB -0.921 41.208 42.059 0.116 0.000 0.893 147 L HN 0.516 nan 8.230 nan 0.000 0.432 148 N N -0.048 118.709 118.700 0.094 0.000 2.104 148 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 148 N C 1.780 177.336 175.510 0.076 0.000 1.024 148 N CA 1.507 54.613 53.050 0.093 0.000 0.853 148 N CB 0.201 38.721 38.487 0.057 0.000 1.008 148 N HN 0.106 nan 8.380 nan 0.000 0.424 149 V N -0.032 119.917 119.914 0.058 0.000 2.323 149 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 149 V C 1.977 178.113 176.094 0.071 0.000 1.041 149 V CA 1.481 63.809 62.300 0.048 0.000 1.025 149 V CB -0.844 30.997 31.823 0.029 0.000 0.656 149 V HN 0.488 nan 8.190 nan 0.000 0.451 150 W N 1.066 122.267 121.300 -0.165 0.000 2.317 150 W HA -0.211 4.449 4.660 -0.000 0.000 0.318 150 W C 2.605 178.999 176.519 -0.209 0.000 1.227 150 W CA 2.046 59.239 57.345 -0.253 0.000 1.269 150 W CB -0.638 28.574 29.460 -0.414 0.000 1.155 150 W HN 0.336 nan 8.180 nan 0.000 0.484 151 H N -0.448 118.539 119.070 -0.139 0.000 2.546 151 H HA 0.119 4.675 4.556 -0.000 0.000 0.277 151 H C 1.993 177.210 175.328 -0.185 0.000 1.004 151 H CA 1.376 57.236 56.048 -0.313 0.000 1.231 151 H CB -0.819 28.824 29.762 -0.197 0.000 1.382 151 H HN 0.273 nan 8.280 nan 0.000 0.580 152 A N 0.202 123.021 122.820 -0.001 0.000 2.218 152 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 152 A C 1.168 178.737 177.584 -0.025 0.000 1.168 152 A CA -0.212 51.821 52.037 -0.007 0.000 0.804 152 A CB -0.191 18.816 19.000 0.012 0.000 0.834 152 A HN 0.260 nan 8.150 nan 0.000 0.482 153 C N 1.982 121.252 119.300 -0.051 0.000 2.629 153 C HA 0.256 4.716 4.460 -0.000 0.000 0.410 153 C C -0.484 174.474 174.990 -0.054 0.000 1.339 153 C CA -0.534 58.461 59.018 -0.040 0.000 1.810 153 C CB 0.299 28.023 27.740 -0.027 0.000 2.549 153 C HN 0.499 nan 8.230 nan 0.000 0.589 154 P HA -0.061 nan 4.420 nan 0.000 0.242 154 P C 0.223 177.522 177.300 -0.002 0.000 1.197 154 P CA 0.882 63.973 63.100 -0.016 0.000 0.765 154 P CB 0.345 32.043 31.700 -0.003 0.000 0.936 155 R N 0.292 120.798 120.500 0.009 0.000 2.561 155 R HA 0.281 4.621 4.340 -0.000 0.000 0.297 155 R C 0.653 176.965 176.300 0.019 0.000 0.969 155 R CA -0.423 55.705 56.100 0.048 0.000 0.879 155 R CB 1.282 31.639 30.300 0.095 0.000 1.178 155 R HN -0.221 nan 8.270 nan 0.000 0.445 156 Q N 1.754 121.563 119.800 0.015 0.000 2.402 156 Q HA 0.102 4.442 4.340 -0.000 0.000 0.206 156 Q C -0.608 175.331 176.000 -0.102 0.000 0.919 156 Q CA 0.740 56.433 55.803 -0.184 0.000 0.923 156 Q CB 0.522 28.923 28.738 -0.561 0.000 1.048 156 Q HN 0.489 nan 8.270 nan 0.000 0.515 157 Y N -1.162 119.213 120.300 0.125 0.000 2.602 157 Y HA 0.275 4.825 4.550 0.000 0.000 0.342 157 Y C -0.125 175.770 175.900 -0.008 0.000 1.029 157 Y CA -1.246 56.859 58.100 0.008 0.000 1.080 157 Y CB 1.252 39.661 38.460 -0.085 0.000 1.284 157 Y HN 0.085 nan 8.280 nan 0.000 0.485 158 H N 0.270 119.465 119.070 0.209 0.000 2.748 158 H HA -0.161 4.395 4.556 0.000 0.000 0.322 158 H C -1.024 174.351 175.328 0.079 0.000 1.208 158 H CA 0.202 56.319 56.048 0.115 0.000 1.151 158 H CB -1.689 28.136 29.762 0.105 0.000 1.505 158 H HN 0.485 nan 8.280 nan 0.000 0.429 159 L N 1.034 122.315 121.223 0.098 0.000 2.417 159 L HA 0.138 4.478 4.340 -0.000 0.000 0.268 159 L C 1.425 178.331 176.870 0.060 0.000 1.158 159 L CA 0.046 54.929 54.840 0.073 0.000 0.819 159 L CB 0.855 42.936 42.059 0.037 0.000 1.112 159 L HN 0.414 nan 8.230 nan 0.000 0.458 160 S N 1.616 117.346 115.700 0.050 0.000 2.608 160 S HA 0.305 4.775 4.470 -0.000 0.000 0.261 160 S C 1.070 175.685 174.600 0.025 0.000 1.314 160 S CA -0.162 58.058 58.200 0.033 0.000 0.992 160 S CB 1.420 64.636 63.200 0.028 0.000 0.935 160 S HN 0.691 nan 8.310 nan 0.000 0.564 161 A N 1.241 124.071 122.820 0.017 0.000 1.969 161 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 161 A C 2.204 179.800 177.584 0.020 0.000 1.169 161 A CA 1.346 53.395 52.037 0.021 0.000 0.635 161 A CB -1.196 17.810 19.000 0.010 0.000 0.810 161 A HN 0.924 nan 8.150 nan 0.000 0.445 162 N N -0.265 118.443 118.700 0.015 0.000 2.084 162 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 162 N C 1.732 177.249 175.510 0.012 0.000 1.030 162 N CA 1.758 54.815 53.050 0.013 0.000 0.849 162 N CB -0.141 38.353 38.487 0.012 0.000 1.012 162 N HN 0.656 nan 8.380 nan 0.000 0.423 163 E N 0.562 120.772 120.200 0.017 0.000 2.051 163 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 163 E C 2.213 178.816 176.600 0.004 0.000 0.991 163 E CA 0.765 57.176 56.400 0.018 0.000 0.799 163 E CB -0.040 29.679 29.700 0.032 0.000 0.748 163 E HN 0.382 nan 8.360 nan 0.000 0.449 164 I N 1.741 122.311 120.570 -0.000 0.000 2.118 164 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 164 I C 2.156 178.255 176.117 -0.030 0.000 1.070 164 I CA 1.000 62.285 61.300 -0.025 0.000 1.327 164 I CB -0.414 37.590 38.000 0.008 0.000 1.034 164 I HN 0.149 nan 8.210 nan 0.000 0.405 165 N N 0.565 119.261 118.700 -0.006 0.000 2.120 165 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 165 N C 1.869 177.371 175.510 -0.013 0.000 1.024 165 N CA 1.355 54.401 53.050 -0.007 0.000 0.852 165 N CB -0.304 38.186 38.487 0.006 0.000 1.003 165 N HN 0.517 nan 8.380 nan 0.000 0.424 166 Q N 0.448 120.244 119.800 -0.008 0.000 2.096 166 Q HA -0.068 4.271 4.340 -0.000 0.000 0.204 166 Q C 2.174 178.164 176.000 -0.017 0.000 0.982 166 Q CA 0.999 56.799 55.803 -0.006 0.000 0.850 166 Q CB -0.083 28.657 28.738 0.003 0.000 0.901 166 Q HN 0.421 nan 8.270 nan 0.000 0.422 167 I N 1.044 121.594 120.570 -0.033 0.000 2.133 167 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 167 I C 2.481 178.548 176.117 -0.084 0.000 1.074 167 I CA 1.134 62.395 61.300 -0.065 0.000 1.342 167 I CB -0.506 37.424 38.000 -0.116 0.000 1.053 167 I HN 0.281 nan 8.210 nan 0.000 0.404 168 I N -0.703 119.813 120.570 -0.091 0.000 2.454 168 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 168 I C 1.557 177.654 176.117 -0.033 0.000 1.156 168 I CA 1.683 62.939 61.300 -0.073 0.000 1.433 168 I CB -0.664 37.294 38.000 -0.071 0.000 1.082 168 I HN 0.245 nan 8.210 nan 0.000 0.432 169 N N 2.217 120.902 118.700 -0.025 0.000 2.467 169 N HA 0.182 4.922 4.740 -0.000 0.000 0.184 169 N C 1.069 176.573 175.510 -0.010 0.000 1.106 169 N CA 0.710 53.752 53.050 -0.013 0.000 0.892 169 N CB -0.108 38.374 38.487 -0.008 0.000 0.969 169 N HN 0.530 nan 8.380 nan 0.000 0.454 170 A N 0.000 122.812 122.820 -0.013 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 170 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486