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 1j3z_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.127 176.094 0.055 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 H N 1.493 120.541 119.070 -0.037 0.000 2.800 2 H HA 0.672 5.228 4.556 -0.000 0.000 0.322 2 H C -1.864 173.438 175.328 -0.043 0.000 0.979 2 H CA -0.559 55.465 56.048 -0.039 0.000 1.277 2 H CB 1.535 31.278 29.762 -0.031 0.000 1.484 2 H HN 0.269 nan 8.280 nan 0.000 0.512 3 L N 3.783 124.781 121.223 -0.376 0.000 2.334 3 L HA 0.190 4.530 4.340 -0.000 0.000 0.277 3 L C 1.155 177.762 176.870 -0.439 0.000 1.075 3 L CA -0.053 54.562 54.840 -0.376 0.000 0.804 3 L CB 1.719 43.647 42.059 -0.219 0.000 1.174 3 L HN 0.658 nan 8.230 nan 0.000 0.438 4 T N 3.668 118.007 114.554 -0.359 0.000 2.868 4 T HA 0.175 4.525 4.350 -0.000 0.000 0.292 4 T C -1.642 172.982 174.700 -0.127 0.000 1.028 4 T CA -1.287 60.686 62.100 -0.212 0.000 1.059 4 T CB 1.082 69.865 68.868 -0.143 0.000 0.991 4 T HN 0.423 nan 8.240 nan 0.000 0.531 5 P HA -0.085 nan 4.420 nan 0.000 0.216 5 P C 1.027 178.294 177.300 -0.055 0.000 1.150 5 P CA 1.121 64.188 63.100 -0.056 0.000 0.843 5 P CB 0.194 31.874 31.700 -0.032 0.000 0.787 6 E N -0.360 119.808 120.200 -0.053 0.000 2.072 6 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 6 E C 1.955 178.521 176.600 -0.058 0.000 0.985 6 E CA 1.138 57.511 56.400 -0.046 0.000 0.801 6 E CB -0.702 28.975 29.700 -0.039 0.000 0.750 6 E HN 0.412 nan 8.360 nan 0.000 0.452 7 E N 0.563 120.713 120.200 -0.082 0.000 2.047 7 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 7 E C 1.958 178.491 176.600 -0.113 0.000 0.987 7 E CA 1.022 57.361 56.400 -0.101 0.000 0.799 7 E CB -0.043 29.578 29.700 -0.131 0.000 0.752 7 E HN 0.098 nan 8.360 nan 0.000 0.449 8 K N 0.551 120.883 120.400 -0.114 0.000 2.032 8 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 8 K C 2.460 179.016 176.600 -0.074 0.000 1.048 8 K CA 1.721 57.942 56.287 -0.111 0.000 0.927 8 K CB -0.156 32.285 32.500 -0.099 0.000 0.712 8 K HN 0.094 nan 8.250 nan 0.000 0.441 9 S N 0.594 116.264 115.700 -0.049 0.000 2.382 9 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 9 S C 2.224 176.823 174.600 -0.001 0.000 1.027 9 S CA 1.045 59.233 58.200 -0.020 0.000 0.991 9 S CB -0.327 62.864 63.200 -0.016 0.000 0.823 9 S HN 0.304 nan 8.310 nan 0.000 0.469 10 A N 1.406 124.220 122.820 -0.011 0.000 1.930 10 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 10 A C 2.420 180.051 177.584 0.077 0.000 1.175 10 A CA 1.520 53.569 52.037 0.020 0.000 0.627 10 A CB -1.064 17.934 19.000 -0.002 0.000 0.815 10 A HN 0.451 nan 8.150 nan 0.000 0.443 11 V N -0.375 119.530 119.914 -0.015 0.000 2.295 11 V HA -0.215 3.904 4.120 -0.000 0.000 0.246 11 V C 2.751 178.931 176.094 0.143 0.000 1.049 11 V CA 2.508 64.762 62.300 -0.078 0.000 1.024 11 V CB -1.156 30.440 31.823 -0.378 0.000 0.648 11 V HN 0.594 nan 8.190 nan 0.000 0.447 12 T N 0.171 114.770 114.554 0.075 0.000 2.821 12 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 12 T C 2.038 176.848 174.700 0.183 0.000 1.046 12 T CA 1.406 63.585 62.100 0.131 0.000 1.139 12 T CB -0.360 68.538 68.868 0.049 0.000 0.871 12 T HN 0.552 nan 8.240 nan 0.000 0.454 13 A N 1.541 124.440 122.820 0.132 0.000 1.858 13 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 13 A C 2.297 179.956 177.584 0.126 0.000 1.190 13 A CA 1.042 53.144 52.037 0.107 0.000 0.617 13 A CB -0.905 18.134 19.000 0.064 0.000 0.827 13 A HN 0.420 nan 8.150 nan 0.000 0.443 14 L N -1.397 119.921 121.223 0.157 0.000 2.046 14 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 14 L C 2.487 179.477 176.870 0.199 0.000 1.077 14 L CA 1.820 56.701 54.840 0.067 0.000 0.747 14 L CB -0.529 41.583 42.059 0.089 0.000 0.896 14 L HN 0.792 nan 8.230 nan 0.000 0.432 15 W N 0.708 122.124 121.300 0.194 0.000 2.402 15 W HA -0.135 4.525 4.660 -0.000 0.000 0.286 15 W C 1.913 178.530 176.519 0.163 0.000 1.221 15 W CA 1.195 58.675 57.345 0.226 0.000 1.257 15 W CB -0.202 29.410 29.460 0.254 0.000 1.120 15 W HN 0.269 nan 8.180 nan 0.000 0.551 16 G N 0.647 109.583 108.800 0.227 0.000 2.501 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 16 G C 1.414 176.344 174.900 0.050 0.000 1.114 16 G CA 0.615 45.785 45.100 0.116 0.000 0.757 16 G HN 0.264 nan 8.290 nan 0.000 0.559 17 K N -0.245 120.202 120.400 0.078 0.000 2.358 17 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 17 K C -0.084 176.579 176.600 0.104 0.000 1.025 17 K CA -0.284 56.086 56.287 0.139 0.000 1.104 17 K CB 1.278 33.960 32.500 0.303 0.000 0.855 17 K HN 0.104 nan 8.250 nan 0.000 0.531 18 V N 2.901 122.742 119.914 -0.122 0.000 2.530 18 V HA 0.022 4.141 4.120 -0.000 0.000 0.282 18 V C 0.256 176.111 176.094 -0.397 0.000 1.048 18 V CA -0.764 61.328 62.300 -0.347 0.000 0.997 18 V CB 0.996 32.289 31.823 -0.883 0.000 0.987 18 V HN 0.253 nan 8.190 nan 0.000 0.477 19 N N 4.798 123.261 118.700 -0.395 0.000 2.448 19 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 19 N C 0.872 176.203 175.510 -0.298 0.000 1.136 19 N CA 0.053 52.915 53.050 -0.313 0.000 0.953 19 N CB 1.463 39.760 38.487 -0.316 0.000 1.251 19 N HN 0.430 nan 8.380 nan 0.000 0.502 20 V N 2.877 122.648 119.914 -0.239 0.000 2.469 20 V HA -0.237 3.883 4.120 -0.000 0.000 0.251 20 V C 1.388 177.428 176.094 -0.089 0.000 1.064 20 V CA 1.644 63.859 62.300 -0.141 0.000 1.066 20 V CB -0.297 31.522 31.823 -0.007 0.000 0.667 20 V HN 0.545 nan 8.190 nan 0.000 0.461 21 D N -0.064 120.280 120.400 -0.093 0.000 2.084 21 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 21 D C 2.233 178.475 176.300 -0.096 0.000 0.985 21 D CA 1.322 55.278 54.000 -0.074 0.000 0.826 21 D CB -0.211 40.548 40.800 -0.067 0.000 0.978 21 D HN 0.526 nan 8.370 nan 0.000 0.456 22 E N 0.175 120.291 120.200 -0.139 0.000 2.047 22 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 22 E C 2.279 178.787 176.600 -0.154 0.000 0.987 22 E CA 0.555 56.865 56.400 -0.151 0.000 0.799 22 E CB 0.116 29.692 29.700 -0.208 0.000 0.752 22 E HN 0.043 nan 8.360 nan 0.000 0.449 23 V N 0.768 120.564 119.914 -0.196 0.000 2.358 23 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 23 V C 2.308 178.342 176.094 -0.100 0.000 1.047 23 V CA 1.959 64.155 62.300 -0.173 0.000 1.035 23 V CB -0.866 30.821 31.823 -0.226 0.000 0.658 23 V HN 0.398 nan 8.190 nan 0.000 0.452 24 G N 0.077 108.833 108.800 -0.073 0.000 2.421 24 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 24 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 24 G C 1.638 176.511 174.900 -0.046 0.000 1.171 24 G CA 0.897 45.972 45.100 -0.041 0.000 0.775 24 G HN 0.573 nan 8.290 nan 0.000 0.543 25 G N 0.431 109.200 108.800 -0.050 0.000 2.422 25 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 25 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 25 G C 1.623 176.497 174.900 -0.042 0.000 1.146 25 G CA 1.316 46.391 45.100 -0.042 0.000 0.769 25 G HN 0.491 nan 8.290 nan 0.000 0.547 26 E N 0.806 120.975 120.200 -0.053 0.000 2.072 26 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 26 E C 2.692 179.270 176.600 -0.037 0.000 0.985 26 E CA 1.339 57.713 56.400 -0.042 0.000 0.801 26 E CB -0.455 29.216 29.700 -0.049 0.000 0.750 26 E HN 0.269 nan 8.360 nan 0.000 0.452 27 A N 0.398 123.192 122.820 -0.043 0.000 1.873 27 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 27 A C 2.191 179.762 177.584 -0.022 0.000 1.186 27 A CA 1.475 53.491 52.037 -0.035 0.000 0.616 27 A CB -0.836 18.133 19.000 -0.052 0.000 0.823 27 A HN 0.375 nan 8.150 nan 0.000 0.442 28 L N 0.119 121.325 121.223 -0.027 0.000 2.046 28 L HA 0.002 4.341 4.340 -0.000 0.000 0.208 28 L C 2.415 179.261 176.870 -0.040 0.000 1.077 28 L CA 2.260 57.083 54.840 -0.028 0.000 0.747 28 L CB -1.036 41.001 42.059 -0.036 0.000 0.896 28 L HN 0.314 nan 8.230 nan 0.000 0.432 29 G N -0.816 107.963 108.800 -0.036 0.000 2.446 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G C 1.766 176.642 174.900 -0.039 0.000 1.168 29 G CA 0.838 45.918 45.100 -0.034 0.000 0.771 29 G HN 0.385 nan 8.290 nan 0.000 0.551 30 R N -0.587 119.890 120.500 -0.039 0.000 2.115 30 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 30 R C 2.477 178.745 176.300 -0.054 0.000 1.111 30 R CA 0.896 56.962 56.100 -0.056 0.000 0.976 30 R CB -0.445 29.825 30.300 -0.051 0.000 0.870 30 R HN 0.374 nan 8.270 nan 0.000 0.445 31 L N 1.095 122.319 121.223 0.001 0.000 2.012 31 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 31 L C 1.854 178.723 176.870 -0.002 0.000 1.073 31 L CA 1.756 56.637 54.840 0.069 0.000 0.748 31 L CB -0.273 41.833 42.059 0.078 0.000 0.891 31 L HN 0.146 nan 8.230 nan 0.000 0.431 32 L N -1.856 119.352 121.223 -0.026 0.000 2.201 32 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 32 L C 2.307 179.128 176.870 -0.081 0.000 1.105 32 L CA 0.640 55.460 54.840 -0.034 0.000 0.775 32 L CB -0.579 41.474 42.059 -0.009 0.000 0.913 32 L HN 0.169 nan 8.230 nan 0.000 0.440 33 V N -0.996 118.856 119.914 -0.102 0.000 2.446 33 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 33 V C 2.285 178.256 176.094 -0.206 0.000 1.039 33 V CA 0.921 63.150 62.300 -0.118 0.000 1.045 33 V CB 0.442 32.207 31.823 -0.096 0.000 0.681 33 V HN 0.142 nan 8.190 nan 0.000 0.459 34 V N -1.390 118.328 119.914 -0.326 0.000 2.488 34 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 34 V C 0.700 176.273 176.094 -0.869 0.000 1.046 34 V CA 1.197 63.141 62.300 -0.594 0.000 1.053 34 V CB -0.476 30.896 31.823 -0.752 0.000 0.679 34 V HN 0.609 nan 8.190 nan 0.000 0.458 35 Y N 0.504 120.540 120.300 -0.440 0.000 2.747 35 Y HA 0.390 4.940 4.550 -0.000 0.000 0.362 35 Y C -1.713 173.615 175.900 -0.954 0.000 1.026 35 Y CA -2.889 54.565 58.100 -1.078 0.000 1.135 35 Y CB 0.387 38.161 38.460 -1.143 0.000 1.175 35 Y HN 0.145 nan 8.280 nan 0.000 0.643 36 P HA -0.170 nan 4.420 nan 0.000 0.225 36 P C 1.066 178.372 177.300 0.011 0.000 1.148 36 P CA 1.288 64.324 63.100 -0.107 0.000 0.779 36 P CB -0.059 31.655 31.700 0.023 0.000 0.780 37 W N 1.173 122.521 121.300 0.079 0.000 2.421 37 W HA -0.110 4.550 4.660 -0.000 0.000 0.270 37 W C 1.601 178.135 176.519 0.025 0.000 1.233 37 W CA 1.486 58.849 57.345 0.029 0.000 1.226 37 W CB -2.495 26.977 29.460 0.020 0.000 1.121 37 W HN -0.058 nan 8.180 nan 0.000 0.579 38 T N -1.512 112.968 114.554 -0.124 0.000 3.051 38 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 38 T C 1.473 176.304 174.700 0.219 0.000 1.127 38 T CA 1.364 63.523 62.100 0.098 0.000 1.107 38 T CB -0.522 68.401 68.868 0.092 0.000 0.898 38 T HN 0.471 nan 8.240 nan 0.000 0.517 39 Q N 0.989 120.864 119.800 0.125 0.000 2.437 39 Q HA -0.055 4.284 4.340 -0.000 0.000 0.210 39 Q C 2.513 178.517 176.000 0.005 0.000 0.972 39 Q CA 0.809 56.711 55.803 0.166 0.000 0.903 39 Q CB -0.283 28.511 28.738 0.092 0.000 0.967 39 Q HN 0.760 nan 8.270 nan 0.000 0.486 40 R N -0.050 120.339 120.500 -0.186 0.000 2.159 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 40 R C 0.963 176.919 176.300 -0.573 0.000 1.131 40 R CA 1.471 57.327 56.100 -0.407 0.000 0.982 40 R CB -0.392 29.577 30.300 -0.551 0.000 0.868 40 R HN 0.184 nan 8.270 nan 0.000 0.453 41 F N -0.326 119.357 119.950 -0.446 0.000 2.743 41 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 41 F C 0.568 175.734 175.800 -1.056 0.000 1.131 41 F CA 0.160 57.657 58.000 -0.837 0.000 1.426 41 F CB 0.275 38.534 39.000 -1.236 0.000 1.116 41 F HN -0.095 nan 8.300 nan 0.000 0.583 42 F N -0.716 119.110 119.950 -0.206 0.000 2.791 42 F HA 0.251 4.777 4.527 -0.000 0.000 0.316 42 F C 1.479 177.112 175.800 -0.278 0.000 1.134 42 F CA -0.789 56.881 58.000 -0.550 0.000 1.222 42 F CB -0.434 38.118 39.000 -0.747 0.000 1.034 42 F HN -0.131 nan 8.300 nan 0.000 0.516 43 E N 0.252 120.435 120.200 -0.028 0.000 2.153 43 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 43 E C 2.168 178.833 176.600 0.108 0.000 0.988 43 E CA 1.607 58.031 56.400 0.040 0.000 0.811 43 E CB -0.241 29.460 29.700 0.001 0.000 0.746 43 E HN 0.436 nan 8.360 nan 0.000 0.466 44 S N 0.336 116.112 115.700 0.127 0.000 2.507 44 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 44 S C 1.593 176.425 174.600 0.387 0.000 0.988 44 S CA 0.311 58.639 58.200 0.214 0.000 0.944 44 S CB -0.366 62.957 63.200 0.204 0.000 0.762 44 S HN 0.042 nan 8.310 nan 0.000 0.526 45 F N 2.706 122.719 119.950 0.105 0.000 2.604 45 F HA 0.347 4.874 4.527 -0.000 0.000 0.298 45 F C 2.051 177.884 175.800 0.056 0.000 1.131 45 F CA -0.312 57.739 58.000 0.086 0.000 1.457 45 F CB -0.952 38.109 39.000 0.103 0.000 1.095 45 F HN 0.518 nan 8.300 nan 0.000 0.574 46 G N -0.099 108.841 108.800 0.234 0.000 2.578 46 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 46 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 46 G C -0.646 174.322 174.900 0.113 0.000 1.176 46 G CA -0.220 44.960 45.100 0.133 0.000 0.968 46 G HN 0.172 nan 8.290 nan 0.000 0.583 47 D N 1.621 122.070 120.400 0.082 0.000 2.346 47 D HA 0.462 5.102 4.640 -0.000 0.000 0.260 47 D C 1.101 177.443 176.300 0.069 0.000 1.252 47 D CA 0.125 54.163 54.000 0.062 0.000 0.895 47 D CB 0.078 40.902 40.800 0.041 0.000 1.097 47 D HN 0.451 nan 8.370 nan 0.000 0.489 48 L N 2.965 124.228 121.223 0.067 0.000 3.289 48 L HA 0.091 4.431 4.340 -0.000 0.000 0.291 48 L C 1.747 178.641 176.870 0.040 0.000 1.279 48 L CA -0.180 54.697 54.840 0.062 0.000 1.025 48 L CB 0.271 42.380 42.059 0.083 0.000 1.413 48 L HN 0.308 nan 8.230 nan 0.000 0.593 49 S N -1.646 114.074 115.700 0.032 0.000 2.436 49 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 49 S C 1.026 175.635 174.600 0.015 0.000 1.014 49 S CA 0.621 58.835 58.200 0.023 0.000 0.950 49 S CB -0.275 62.938 63.200 0.022 0.000 0.784 49 S HN 0.459 nan 8.310 nan 0.000 0.504 50 T N -2.707 111.854 114.554 0.011 0.000 2.901 50 T HA 0.596 4.946 4.350 -0.000 0.000 0.293 50 T C -2.671 172.028 174.700 -0.002 0.000 1.084 50 T CA -1.917 60.184 62.100 0.003 0.000 1.008 50 T CB 1.513 70.382 68.868 0.002 0.000 1.170 50 T HN -0.237 nan 8.240 nan 0.000 0.509 51 P HA -0.096 nan 4.420 nan 0.000 0.215 51 P C 0.939 178.231 177.300 -0.013 0.000 1.157 51 P CA 1.200 64.289 63.100 -0.019 0.000 0.874 51 P CB -0.025 31.659 31.700 -0.026 0.000 0.790 52 D N -1.031 119.364 120.400 -0.009 0.000 2.144 52 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 52 D C 2.007 178.305 176.300 -0.003 0.000 0.984 52 D CA 1.566 55.562 54.000 -0.007 0.000 0.834 52 D CB -0.841 39.955 40.800 -0.006 0.000 0.955 52 D HN 0.058 nan 8.370 nan 0.000 0.465 53 A N 0.448 123.269 122.820 0.003 0.000 1.902 53 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 53 A C 2.527 180.120 177.584 0.016 0.000 1.181 53 A CA 1.315 53.358 52.037 0.010 0.000 0.623 53 A CB -0.767 18.243 19.000 0.016 0.000 0.818 53 A HN 0.146 nan 8.150 nan 0.000 0.443 54 V N 0.099 120.021 119.914 0.014 0.000 2.261 54 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 54 V C 2.700 178.799 176.094 0.007 0.000 1.047 54 V CA 2.103 64.414 62.300 0.018 0.000 1.015 54 V CB -0.688 31.138 31.823 0.006 0.000 0.642 54 V HN 0.512 nan 8.190 nan 0.000 0.446 55 M N 0.506 120.103 119.600 -0.005 0.000 2.175 55 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 55 M C 2.153 178.445 176.300 -0.014 0.000 1.063 55 M CA 1.956 57.248 55.300 -0.013 0.000 1.119 55 M CB -1.684 30.906 32.600 -0.016 0.000 1.377 55 M HN 0.440 nan 8.290 nan 0.000 0.415 56 G N 0.144 108.938 108.800 -0.010 0.000 2.985 56 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 56 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 56 G C 0.644 175.535 174.900 -0.015 0.000 1.165 56 G CA -0.264 44.827 45.100 -0.014 0.000 0.776 56 G HN 0.407 nan 8.290 nan 0.000 0.541 57 N N 1.282 119.977 118.700 -0.007 0.000 2.440 57 N HA 0.077 4.816 4.740 -0.000 0.000 0.265 57 N C -1.462 174.020 175.510 -0.047 0.000 1.239 57 N CA -1.243 51.801 53.050 -0.010 0.000 0.909 57 N CB 1.976 40.479 38.487 0.028 0.000 1.066 57 N HN -0.080 nan 8.380 nan 0.000 0.474 58 P HA -0.082 nan 4.420 nan 0.000 0.218 58 P C 0.725 177.930 177.300 -0.158 0.000 1.149 58 P CA 1.432 64.479 63.100 -0.088 0.000 0.817 58 P CB 0.358 32.013 31.700 -0.075 0.000 0.785 59 K N -0.736 119.505 120.400 -0.265 0.000 2.155 59 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 59 K C 1.925 178.180 176.600 -0.575 0.000 1.052 59 K CA 0.793 56.725 56.287 -0.590 0.000 0.948 59 K CB -0.547 31.346 32.500 -1.012 0.000 0.728 59 K HN -0.003 nan 8.250 nan 0.000 0.448 60 V N 1.948 121.740 119.914 -0.205 0.000 2.358 60 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 60 V C 2.037 178.131 176.094 0.000 0.000 1.047 60 V CA 1.645 63.968 62.300 0.038 0.000 1.035 60 V CB -0.312 31.549 31.823 0.065 0.000 0.658 60 V HN 0.269 nan 8.190 nan 0.000 0.452 61 K N 0.273 120.647 120.400 -0.043 0.000 2.026 61 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 61 K C 2.305 178.889 176.600 -0.028 0.000 1.048 61 K CA 1.566 57.831 56.287 -0.036 0.000 0.929 61 K CB -0.417 32.056 32.500 -0.045 0.000 0.713 61 K HN 0.471 nan 8.250 nan 0.000 0.439 62 A N 0.821 123.613 122.820 -0.047 0.000 1.898 62 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 62 A C 1.955 179.570 177.584 0.052 0.000 1.181 62 A CA 1.728 53.754 52.037 -0.019 0.000 0.620 62 A CB -0.678 18.289 19.000 -0.055 0.000 0.819 62 A HN 0.345 nan 8.150 nan 0.000 0.442 63 H N -0.409 118.648 119.070 -0.021 0.000 2.395 63 H HA 0.044 4.599 4.556 -0.000 0.000 0.299 63 H C 2.167 177.548 175.328 0.088 0.000 1.070 63 H CA 1.537 57.643 56.048 0.098 0.000 1.356 63 H CB -0.524 29.402 29.762 0.274 0.000 1.401 63 H HN 0.339 nan 8.280 nan 0.000 0.524 64 G N 0.455 109.254 108.800 -0.002 0.000 2.440 64 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 64 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 64 G C 1.717 176.589 174.900 -0.046 0.000 1.154 64 G CA 0.864 45.932 45.100 -0.054 0.000 0.767 64 G HN 0.456 nan 8.290 nan 0.000 0.552 65 K N 0.600 120.987 120.400 -0.021 0.000 2.057 65 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 65 K C 2.401 179.013 176.600 0.021 0.000 1.049 65 K CA 1.583 57.871 56.287 0.003 0.000 0.931 65 K CB -0.222 32.279 32.500 0.003 0.000 0.714 65 K HN 0.299 nan 8.250 nan 0.000 0.440 66 K N 0.417 120.816 120.400 -0.002 0.000 2.026 66 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 66 K C 1.933 178.541 176.600 0.013 0.000 1.048 66 K CA 1.418 57.717 56.287 0.020 0.000 0.929 66 K CB -0.001 32.525 32.500 0.044 0.000 0.713 66 K HN 0.024 nan 8.250 nan 0.000 0.439 67 V N 1.832 121.685 119.914 -0.101 0.000 2.295 67 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 67 V C 2.357 178.512 176.094 0.102 0.000 1.049 67 V CA 1.534 63.812 62.300 -0.036 0.000 1.024 67 V CB -0.305 31.432 31.823 -0.144 0.000 0.648 67 V HN 0.414 nan 8.190 nan 0.000 0.447 68 L N 0.039 121.321 121.223 0.098 0.000 2.291 68 L HA -0.032 4.308 4.340 -0.000 0.000 0.214 68 L C 2.433 179.506 176.870 0.337 0.000 1.120 68 L CA 1.460 56.431 54.840 0.218 0.000 0.799 68 L CB -0.940 41.214 42.059 0.157 0.000 0.925 68 L HN 0.496 nan 8.230 nan 0.000 0.446 69 G N -0.480 108.455 108.800 0.226 0.000 2.421 69 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 69 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 69 G C 1.700 176.738 174.900 0.230 0.000 1.171 69 G CA 0.783 46.015 45.100 0.221 0.000 0.775 69 G HN 0.489 nan 8.290 nan 0.000 0.543 70 A N 0.315 123.268 122.820 0.222 0.000 1.898 70 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 70 A C 2.162 179.949 177.584 0.339 0.000 1.181 70 A CA 1.497 53.677 52.037 0.239 0.000 0.620 70 A CB -0.571 18.583 19.000 0.257 0.000 0.819 70 A HN 0.398 nan 8.150 nan 0.000 0.442 71 F N 0.926 120.999 119.950 0.205 0.000 2.091 71 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 71 F C 2.740 178.580 175.800 0.066 0.000 1.103 71 F CA 2.074 60.169 58.000 0.158 0.000 1.228 71 F CB -0.398 38.641 39.000 0.065 0.000 0.984 71 F HN 0.244 nan 8.300 nan 0.000 0.477 72 S N -0.029 115.852 115.700 0.301 0.000 2.370 72 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 72 S C 1.802 176.404 174.600 0.002 0.000 1.033 72 S CA 1.883 60.181 58.200 0.162 0.000 1.011 72 S CB -0.654 62.895 63.200 0.581 0.000 0.852 72 S HN 0.511 nan 8.310 nan 0.000 0.457 73 D N 0.730 121.169 120.400 0.065 0.000 2.144 73 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 73 D C 2.080 178.359 176.300 -0.035 0.000 0.984 73 D CA 1.257 55.269 54.000 0.020 0.000 0.834 73 D CB -1.062 39.754 40.800 0.027 0.000 0.955 73 D HN 0.550 nan 8.370 nan 0.000 0.465 74 G N 0.677 109.416 108.800 -0.102 0.000 2.448 74 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 74 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 74 G C 1.637 176.437 174.900 -0.166 0.000 1.127 74 G CA 0.146 45.151 45.100 -0.158 0.000 0.766 74 G HN 0.284 nan 8.290 nan 0.000 0.552 75 L N 0.451 121.485 121.223 -0.316 0.000 2.456 75 L HA 0.049 4.389 4.340 -0.000 0.000 0.224 75 L C 2.920 179.644 176.870 -0.244 0.000 1.148 75 L CA 0.584 55.206 54.840 -0.364 0.000 0.825 75 L CB -0.177 41.564 42.059 -0.531 0.000 0.937 75 L HN 0.291 nan 8.230 nan 0.000 0.450 76 A N -1.400 121.288 122.820 -0.220 0.000 2.238 76 A HA -0.021 4.299 4.320 -0.000 0.000 0.208 76 A C 0.518 177.793 177.584 -0.515 0.000 1.177 76 A CA 0.356 52.195 52.037 -0.330 0.000 0.804 76 A CB -0.592 18.193 19.000 -0.359 0.000 0.823 76 A HN 0.496 nan 8.150 nan 0.000 0.482 77 H N -1.317 117.654 119.070 -0.165 0.000 2.676 77 H HA 0.267 4.823 4.556 -0.000 0.000 0.238 77 H C 0.646 175.895 175.328 -0.133 0.000 1.276 77 H CA -0.533 55.426 56.048 -0.149 0.000 0.983 77 H CB 0.517 30.165 29.762 -0.191 0.000 2.000 77 H HN 0.162 nan 8.280 nan 0.000 0.584 78 L N 0.584 121.766 121.223 -0.068 0.000 2.265 78 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 78 L C 1.155 177.998 176.870 -0.045 0.000 1.117 78 L CA 1.560 56.351 54.840 -0.082 0.000 0.782 78 L CB -0.170 41.813 42.059 -0.126 0.000 0.914 78 L HN 0.489 nan 8.230 nan 0.000 0.441 79 D N -1.581 118.804 120.400 -0.026 0.000 2.354 79 D HA -0.001 4.639 4.640 -0.000 0.000 0.209 79 D C 0.570 176.867 176.300 -0.005 0.000 1.015 79 D CA 0.355 54.350 54.000 -0.008 0.000 0.867 79 D CB 0.280 41.077 40.800 -0.005 0.000 0.933 79 D HN 0.171 nan 8.370 nan 0.000 0.520 80 N N 0.520 119.220 118.700 0.000 0.000 2.687 80 N HA 0.132 4.872 4.740 -0.000 0.000 0.275 80 N C 0.841 176.331 175.510 -0.034 0.000 1.789 80 N CA -0.057 52.981 53.050 -0.019 0.000 0.806 80 N CB 0.123 38.599 38.487 -0.019 0.000 1.256 80 N HN -0.084 nan 8.380 nan 0.000 0.500 81 L N 0.197 121.416 121.223 -0.006 0.000 2.083 81 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 81 L C 2.028 178.948 176.870 0.083 0.000 1.083 81 L CA 1.069 55.949 54.840 0.067 0.000 0.752 81 L CB -0.041 42.082 42.059 0.107 0.000 0.899 81 L HN 0.272 nan 8.230 nan 0.000 0.433 82 K N 0.046 120.436 120.400 -0.017 0.000 2.026 82 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 82 K C 2.166 178.743 176.600 -0.039 0.000 1.048 82 K CA 1.338 57.589 56.287 -0.061 0.000 0.929 82 K CB -0.503 31.838 32.500 -0.265 0.000 0.713 82 K HN 0.382 nan 8.250 nan 0.000 0.439 83 G N 0.545 109.299 108.800 -0.078 0.000 2.446 83 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 83 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 83 G C 1.457 176.258 174.900 -0.165 0.000 1.168 83 G CA 1.477 46.520 45.100 -0.095 0.000 0.771 83 G HN 0.257 nan 8.290 nan 0.000 0.551 84 T N 0.654 115.034 114.554 -0.291 0.000 2.867 84 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 84 T C 1.722 176.103 174.700 -0.532 0.000 1.057 84 T CA 0.770 62.540 62.100 -0.550 0.000 1.136 84 T CB -0.215 68.124 68.868 -0.882 0.000 0.874 84 T HN 0.209 nan 8.240 nan 0.000 0.466 85 F N 0.848 120.716 119.950 -0.138 0.000 2.727 85 F HA 0.536 5.063 4.527 -0.000 0.000 0.302 85 F C 2.188 177.961 175.800 -0.045 0.000 1.097 85 F CA -0.870 57.069 58.000 -0.102 0.000 1.330 85 F CB -0.586 38.336 39.000 -0.130 0.000 1.084 85 F HN 0.092 nan 8.300 nan 0.000 0.578 86 A N 0.024 122.897 122.820 0.088 0.000 1.892 86 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 86 A C 2.331 179.969 177.584 0.090 0.000 1.188 86 A CA 2.673 54.768 52.037 0.096 0.000 0.631 86 A CB -1.229 17.802 19.000 0.052 0.000 0.822 86 A HN 0.310 nan 8.150 nan 0.000 0.447 87 T N 0.170 114.755 114.554 0.052 0.000 2.746 87 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 87 T C 1.800 176.561 174.700 0.102 0.000 1.039 87 T CA 1.464 63.596 62.100 0.053 0.000 1.142 87 T CB -0.335 68.545 68.868 0.019 0.000 0.866 87 T HN 0.355 nan 8.240 nan 0.000 0.444 88 L N 0.667 121.981 121.223 0.153 0.000 2.156 88 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 88 L C 2.851 179.899 176.870 0.297 0.000 1.095 88 L CA 0.761 55.753 54.840 0.254 0.000 0.770 88 L CB -0.451 41.788 42.059 0.300 0.000 0.914 88 L HN 0.287 nan 8.230 nan 0.000 0.439 89 S N 0.118 115.940 115.700 0.203 0.000 2.348 89 S HA -0.265 4.204 4.470 -0.000 0.000 0.221 89 S C 1.926 176.604 174.600 0.130 0.000 1.033 89 S CA 1.886 60.223 58.200 0.229 0.000 1.010 89 S CB -0.084 63.260 63.200 0.239 0.000 0.891 89 S HN 0.463 nan 8.310 nan 0.000 0.442 90 E N 0.712 120.961 120.200 0.083 0.000 2.118 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 90 E C 1.926 178.502 176.600 -0.040 0.000 0.992 90 E CA 1.320 57.725 56.400 0.008 0.000 0.804 90 E CB -0.650 29.081 29.700 0.051 0.000 0.741 90 E HN 0.501 nan 8.360 nan 0.000 0.458 91 L N -0.117 121.121 121.223 0.025 0.000 2.017 91 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 91 L C 1.989 178.800 176.870 -0.098 0.000 1.073 91 L CA 2.113 56.933 54.840 -0.034 0.000 0.745 91 L CB -0.573 41.484 42.059 -0.002 0.000 0.894 91 L HN 0.231 nan 8.230 nan 0.000 0.432 92 H N -2.170 116.899 119.070 -0.002 0.000 2.423 92 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 92 H C 2.346 177.619 175.328 -0.091 0.000 1.075 92 H CA 1.643 57.738 56.048 0.077 0.000 1.342 92 H CB -0.448 29.563 29.762 0.414 0.000 1.395 92 H HN 0.565 nan 8.280 nan 0.000 0.530 93 C N 0.166 119.250 119.300 -0.360 0.000 2.508 93 C HA -0.103 4.357 4.460 -0.000 0.000 0.280 93 C C 2.574 177.319 174.990 -0.408 0.000 1.262 93 C CA 1.637 60.188 59.018 -0.778 0.000 1.706 93 C CB -0.441 26.512 27.740 -1.311 0.000 2.078 93 C HN 0.644 nan 8.230 nan 0.000 0.480 94 D N -0.619 119.568 120.400 -0.354 0.000 2.216 94 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 94 D C 2.250 178.287 176.300 -0.438 0.000 0.960 94 D CA 1.007 54.830 54.000 -0.296 0.000 0.861 94 D CB 0.061 40.776 40.800 -0.142 0.000 0.985 94 D HN 0.329 nan 8.370 nan 0.000 0.493 95 K N -0.267 119.902 120.400 -0.384 0.000 2.214 95 K HA 0.192 4.512 4.320 -0.000 0.000 0.201 95 K C 1.946 178.283 176.600 -0.438 0.000 1.049 95 K CA 0.401 56.482 56.287 -0.344 0.000 0.978 95 K CB 0.113 32.506 32.500 -0.179 0.000 0.842 95 K HN 0.259 nan 8.250 nan 0.000 0.474 96 L N 0.167 121.155 121.223 -0.392 0.000 2.513 96 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 96 L C -0.256 176.561 176.870 -0.089 0.000 1.096 96 L CA -0.032 54.666 54.840 -0.236 0.000 0.857 96 L CB -0.391 41.512 42.059 -0.261 0.000 1.026 96 L HN 0.282 nan 8.230 nan 0.000 0.469 97 H N -0.378 118.708 119.070 0.026 0.000 2.692 97 H HA -0.111 4.445 4.556 -0.000 0.000 0.316 97 H C -0.297 175.149 175.328 0.197 0.000 1.176 97 H CA 0.187 56.294 56.048 0.099 0.000 1.142 97 H CB -1.993 27.825 29.762 0.094 0.000 1.475 97 H HN 0.052 nan 8.280 nan 0.000 0.423 98 V N 1.634 121.639 119.914 0.152 0.000 2.348 98 V HA 0.025 4.145 4.120 -0.000 0.000 0.270 98 V C 0.991 177.104 176.094 0.032 0.000 1.037 98 V CA -0.619 61.611 62.300 -0.118 0.000 0.872 98 V CB 1.641 33.226 31.823 -0.396 0.000 1.002 98 V HN 0.302 nan 8.190 nan 0.000 0.464 99 D N 7.897 128.346 120.400 0.082 0.000 2.531 99 D HA 0.024 4.663 4.640 -0.000 0.000 0.239 99 D C -1.509 174.540 176.300 -0.417 0.000 1.144 99 D CA -1.396 52.570 54.000 -0.056 0.000 0.869 99 D CB 1.756 42.585 40.800 0.048 0.000 1.160 99 D HN 0.245 nan 8.370 nan 0.000 0.484 100 P HA -0.122 nan 4.420 nan 0.000 0.225 100 P C 0.935 177.953 177.300 -0.471 0.000 1.148 100 P CA 0.709 63.359 63.100 -0.751 0.000 0.779 100 P CB 0.269 31.649 31.700 -0.533 0.000 0.780 101 E N 0.699 120.728 120.200 -0.285 0.000 2.160 101 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 101 E C 1.478 177.972 176.600 -0.177 0.000 0.991 101 E CA 1.647 57.954 56.400 -0.154 0.000 0.810 101 E CB -1.095 28.565 29.700 -0.067 0.000 0.742 101 E HN 0.260 nan 8.360 nan 0.000 0.466 102 N N -0.880 117.648 118.700 -0.287 0.000 2.149 102 N HA -0.152 4.587 4.740 -0.000 0.000 0.188 102 N C 1.236 176.639 175.510 -0.179 0.000 1.019 102 N CA 1.535 54.441 53.050 -0.239 0.000 0.857 102 N CB -0.276 38.041 38.487 -0.283 0.000 0.997 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 F N 0.859 120.764 119.950 -0.075 0.000 2.171 103 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 103 F C 2.212 177.968 175.800 -0.073 0.000 1.090 103 F CA 0.802 58.746 58.000 -0.094 0.000 1.293 103 F CB -0.578 38.336 39.000 -0.142 0.000 1.013 103 F HN -0.108 nan 8.300 nan 0.000 0.486 104 R N 0.290 120.836 120.500 0.076 0.000 2.075 104 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 104 R C 2.261 178.550 176.300 -0.018 0.000 1.126 104 R CA 0.932 57.049 56.100 0.028 0.000 0.963 104 R CB -0.880 29.419 30.300 -0.002 0.000 0.858 104 R HN 0.265 nan 8.270 nan 0.000 0.435 105 L N -0.097 121.074 121.223 -0.087 0.000 2.017 105 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 105 L C 2.175 179.013 176.870 -0.053 0.000 1.073 105 L CA 0.845 55.571 54.840 -0.190 0.000 0.745 105 L CB -0.515 41.312 42.059 -0.387 0.000 0.894 105 L HN 0.179 nan 8.230 nan 0.000 0.432 106 L N 0.295 121.520 121.223 0.003 0.000 2.046 106 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 106 L C 2.361 179.242 176.870 0.018 0.000 1.077 106 L CA 2.109 56.970 54.840 0.036 0.000 0.747 106 L CB -1.091 41.009 42.059 0.068 0.000 0.896 106 L HN 0.159 nan 8.230 nan 0.000 0.432 107 G N -0.850 107.967 108.800 0.030 0.000 2.440 107 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 107 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 107 G C 1.455 176.389 174.900 0.056 0.000 1.154 107 G CA 0.875 45.995 45.100 0.034 0.000 0.767 107 G HN 0.448 nan 8.290 nan 0.000 0.552 108 N N 0.157 118.893 118.700 0.061 0.000 2.216 108 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 108 N C 2.347 177.910 175.510 0.088 0.000 1.017 108 N CA 0.769 53.870 53.050 0.085 0.000 0.861 108 N CB -0.305 38.232 38.487 0.083 0.000 0.986 108 N HN 0.184 nan 8.380 nan 0.000 0.428 109 V N 1.501 121.468 119.914 0.088 0.000 2.343 109 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 109 V C 2.368 178.471 176.094 0.015 0.000 1.051 109 V CA 1.022 63.366 62.300 0.073 0.000 1.036 109 V CB -0.529 31.350 31.823 0.094 0.000 0.654 109 V HN 0.201 nan 8.190 nan 0.000 0.451 110 L N 0.091 121.310 121.223 -0.007 0.000 2.012 110 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 110 L C 2.370 179.213 176.870 -0.045 0.000 1.073 110 L CA 1.919 56.729 54.840 -0.050 0.000 0.748 110 L CB -0.596 41.394 42.059 -0.116 0.000 0.891 110 L HN 0.127 nan 8.230 nan 0.000 0.431 111 V N -1.003 118.924 119.914 0.023 0.000 2.332 111 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 111 V C 2.668 178.720 176.094 -0.069 0.000 1.055 111 V CA 1.945 64.274 62.300 0.048 0.000 1.038 111 V CB -0.906 31.049 31.823 0.219 0.000 0.651 111 V HN 0.671 nan 8.190 nan 0.000 0.450 112 C N -0.652 118.644 119.300 -0.007 0.000 2.413 112 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 112 C C 2.748 177.701 174.990 -0.062 0.000 1.248 112 C CA 1.007 60.011 59.018 -0.023 0.000 1.742 112 C CB -0.931 26.807 27.740 -0.003 0.000 2.017 112 C HN 0.454 nan 8.230 nan 0.000 0.481 113 V N 0.898 120.774 119.914 -0.064 0.000 2.343 113 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 113 V C 2.325 178.355 176.094 -0.106 0.000 1.051 113 V CA 1.824 64.099 62.300 -0.042 0.000 1.036 113 V CB -0.622 31.170 31.823 -0.052 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.128 121.199 121.223 -0.254 0.000 2.046 114 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 114 L C 2.753 179.313 176.870 -0.516 0.000 1.077 114 L CA 1.612 56.220 54.840 -0.388 0.000 0.747 114 L CB -0.853 40.779 42.059 -0.711 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.671 121.729 122.820 -0.701 0.000 1.902 115 A HA -0.296 4.023 4.320 -0.000 0.000 0.217 115 A C 2.174 179.766 177.584 0.013 0.000 1.181 115 A CA 1.945 53.821 52.037 -0.268 0.000 0.623 115 A CB -0.810 18.186 19.000 -0.007 0.000 0.818 115 A HN 0.475 nan 8.150 nan 0.000 0.443 116 H N -1.054 117.952 119.070 -0.106 0.000 2.353 116 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 116 H C 1.941 177.217 175.328 -0.087 0.000 1.090 116 H CA 2.238 58.245 56.048 -0.069 0.000 1.327 116 H CB -0.476 29.246 29.762 -0.067 0.000 1.383 116 H HN 0.738 nan 8.280 nan 0.000 0.508 117 H N -1.148 117.784 119.070 -0.229 0.000 2.333 117 H HA -0.025 4.531 4.556 -0.000 0.000 0.302 117 H C 1.515 176.595 175.328 -0.414 0.000 1.075 117 H CA 1.875 57.663 56.048 -0.432 0.000 1.348 117 H CB -0.398 29.012 29.762 -0.587 0.000 1.393 117 H HN 0.290 nan 8.280 nan 0.000 0.509 118 F N 0.181 120.026 119.950 -0.176 0.000 2.664 118 F HA 0.193 4.720 4.527 -0.000 0.000 0.296 118 F C 2.093 177.854 175.800 -0.065 0.000 1.125 118 F CA 0.752 58.673 58.000 -0.131 0.000 1.444 118 F CB -0.256 38.769 39.000 0.042 0.000 1.114 118 F HN 0.500 nan 8.300 nan 0.000 0.576 119 G N 0.771 109.639 108.800 0.113 0.000 2.611 119 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.301 119 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.301 119 G C 1.390 176.389 174.900 0.165 0.000 1.233 119 G CA 0.583 45.746 45.100 0.104 0.000 0.993 119 G HN 0.248 nan 8.290 nan 0.000 0.553 120 K N 1.213 121.680 120.400 0.111 0.000 2.281 120 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 120 K C 2.393 179.062 176.600 0.115 0.000 1.046 120 K CA 2.089 58.437 56.287 0.101 0.000 0.938 120 K CB -0.254 32.283 32.500 0.062 0.000 0.737 120 K HN 0.656 nan 8.250 nan 0.000 0.458 121 E N -0.519 119.770 120.200 0.149 0.000 2.265 121 E HA -0.159 4.190 4.350 -0.000 0.000 0.196 121 E C -0.061 176.621 176.600 0.138 0.000 0.996 121 E CA 0.318 56.797 56.400 0.133 0.000 0.832 121 E CB -0.009 29.799 29.700 0.181 0.000 0.756 121 E HN 0.121 nan 8.360 nan 0.000 0.491 122 F N 2.722 122.696 119.950 0.039 0.000 2.626 122 F HA 0.115 4.642 4.527 -0.000 0.000 0.353 122 F C 0.076 175.891 175.800 0.025 0.000 1.230 122 F CA -0.364 57.640 58.000 0.007 0.000 1.298 122 F CB -0.412 38.629 39.000 0.068 0.000 1.670 122 F HN -0.167 nan 8.300 nan 0.000 0.633 123 T N 1.930 116.401 114.554 -0.139 0.000 2.813 123 T HA 0.219 4.569 4.350 -0.000 0.000 0.297 123 T C -1.598 172.977 174.700 -0.209 0.000 1.036 123 T CA -1.468 60.565 62.100 -0.110 0.000 1.044 123 T CB 1.065 69.889 68.868 -0.073 0.000 0.993 123 T HN 0.169 nan 8.240 nan 0.000 0.535 124 P HA -0.033 nan 4.420 nan 0.000 0.216 124 P C -1.470 175.754 177.300 -0.127 0.000 1.153 124 P CA 1.275 64.310 63.100 -0.107 0.000 0.858 124 P CB -1.180 30.493 31.700 -0.044 0.000 0.789 125 P HA -0.089 nan 4.420 nan 0.000 0.217 125 P C 1.595 178.826 177.300 -0.116 0.000 1.150 125 P CA 0.975 64.022 63.100 -0.088 0.000 0.832 125 P CB -0.427 31.236 31.700 -0.062 0.000 0.787 126 V N 0.034 119.839 119.914 -0.183 0.000 2.307 126 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 126 V C 2.747 178.667 176.094 -0.290 0.000 1.045 126 V CA 1.856 64.040 62.300 -0.193 0.000 1.024 126 V CB -1.239 30.433 31.823 -0.252 0.000 0.651 126 V HN 0.176 nan 8.190 nan 0.000 0.449 127 Q N 0.069 119.476 119.800 -0.656 0.000 2.077 127 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 127 Q C 2.262 178.225 176.000 -0.062 0.000 0.989 127 Q CA 2.340 57.845 55.803 -0.496 0.000 0.853 127 Q CB -0.313 28.198 28.738 -0.379 0.000 0.907 127 Q HN 0.626 nan 8.270 nan 0.000 0.418 128 A N 0.675 123.453 122.820 -0.071 0.000 1.908 128 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 128 A C 2.274 179.859 177.584 0.001 0.000 1.181 128 A CA 1.837 53.865 52.037 -0.014 0.000 0.627 128 A CB -0.971 18.011 19.000 -0.030 0.000 0.818 128 A HN 0.588 nan 8.150 nan 0.000 0.445 129 A N -1.585 121.225 122.820 -0.016 0.000 1.902 129 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 129 A C 2.087 179.627 177.584 -0.073 0.000 1.181 129 A CA 1.535 53.535 52.037 -0.061 0.000 0.623 129 A CB -0.813 18.131 19.000 -0.093 0.000 0.818 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.231 120.557 120.300 0.043 0.000 2.274 130 Y HA -0.206 4.343 4.550 -0.000 0.000 0.290 130 Y C 2.837 178.818 175.900 0.135 0.000 1.145 130 Y CA 1.707 59.894 58.100 0.145 0.000 1.203 130 Y CB -0.016 38.623 38.460 0.298 0.000 0.984 130 Y HN 0.325 nan 8.280 nan 0.000 0.533 131 Q N 0.406 120.334 119.800 0.214 0.000 2.124 131 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 131 Q C 2.038 178.088 176.000 0.084 0.000 0.977 131 Q CA 1.287 57.180 55.803 0.149 0.000 0.850 131 Q CB -0.260 28.544 28.738 0.110 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.429 132 K N 0.055 120.475 120.400 0.034 0.000 2.057 132 K HA -0.088 4.231 4.320 -0.000 0.000 0.207 132 K C 2.229 178.818 176.600 -0.018 0.000 1.049 132 K CA 1.168 57.451 56.287 -0.007 0.000 0.931 132 K CB -0.074 32.397 32.500 -0.049 0.000 0.714 132 K HN -0.002 nan 8.250 nan 0.000 0.440 133 V N 1.097 120.985 119.914 -0.042 0.000 2.261 133 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 133 V C 2.312 178.435 176.094 0.049 0.000 1.047 133 V CA 1.605 63.867 62.300 -0.063 0.000 1.015 133 V CB -0.349 31.376 31.823 -0.163 0.000 0.642 133 V HN 0.078 nan 8.190 nan 0.000 0.446 134 V N 0.253 120.266 119.914 0.166 0.000 2.427 134 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 134 V C 2.676 178.829 176.094 0.098 0.000 1.051 134 V CA 1.784 64.209 62.300 0.209 0.000 1.048 134 V CB -1.162 30.789 31.823 0.214 0.000 0.666 134 V HN 0.550 nan 8.190 nan 0.000 0.456 135 A N 0.772 123.632 122.820 0.068 0.000 1.902 135 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 135 A C 2.438 180.028 177.584 0.010 0.000 1.181 135 A CA 1.996 54.056 52.037 0.039 0.000 0.623 135 A CB -1.239 17.783 19.000 0.035 0.000 0.818 135 A HN 0.516 nan 8.150 nan 0.000 0.443 136 G N -0.678 108.118 108.800 -0.006 0.000 2.418 136 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 136 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 136 G C 1.502 176.360 174.900 -0.069 0.000 1.158 136 G CA 1.267 46.349 45.100 -0.031 0.000 0.771 136 G HN 0.326 nan 8.290 nan 0.000 0.545 137 V N 1.474 121.325 119.914 -0.104 0.000 2.307 137 V HA -0.082 4.038 4.120 -0.000 0.000 0.245 137 V C 3.319 179.218 176.094 -0.326 0.000 1.045 137 V CA 1.921 64.053 62.300 -0.281 0.000 1.024 137 V CB -0.830 30.844 31.823 -0.249 0.000 0.651 137 V HN 0.466 nan 8.190 nan 0.000 0.449 138 A N 0.091 122.826 122.820 -0.142 0.000 1.908 138 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 138 A C 2.153 179.713 177.584 -0.040 0.000 1.181 138 A CA 2.084 54.081 52.037 -0.067 0.000 0.627 138 A CB -0.724 18.314 19.000 0.064 0.000 0.818 138 A HN 0.572 nan 8.150 nan 0.000 0.445 139 N N 0.047 118.733 118.700 -0.023 0.000 2.166 139 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 139 N C 1.931 177.461 175.510 0.034 0.000 1.019 139 N CA 1.383 54.446 53.050 0.022 0.000 0.856 139 N CB -0.268 38.233 38.487 0.024 0.000 0.993 139 N HN 0.459 nan 8.380 nan 0.000 0.426 140 A N 1.028 123.824 122.820 -0.040 0.000 1.930 140 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 140 A C 2.325 179.911 177.584 0.003 0.000 1.175 140 A CA 0.718 52.755 52.037 -0.000 0.000 0.627 140 A CB -0.571 18.449 19.000 0.034 0.000 0.815 140 A HN 0.218 nan 8.150 nan 0.000 0.443 141 L N -0.946 120.136 121.223 -0.234 0.000 2.275 141 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 141 L C 2.777 179.688 176.870 0.067 0.000 1.119 141 L CA 0.805 55.444 54.840 -0.335 0.000 0.790 141 L CB -0.243 41.095 42.059 -1.202 0.000 0.919 141 L HN 0.434 nan 8.230 nan 0.000 0.443 142 A N -1.815 121.073 122.820 0.113 0.000 2.132 142 A HA -0.152 4.167 4.320 -0.000 0.000 0.213 142 A C 2.147 179.888 177.584 0.262 0.000 1.154 142 A CA 0.398 52.500 52.037 0.109 0.000 0.753 142 A CB -0.664 18.340 19.000 0.007 0.000 0.826 142 A HN 0.420 nan 8.150 nan 0.000 0.469 143 H N 0.260 119.430 119.070 0.167 0.000 2.421 143 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 143 H C 0.613 176.059 175.328 0.196 0.000 1.087 143 H CA 1.369 57.505 56.048 0.145 0.000 1.330 143 H CB 0.267 30.085 29.762 0.093 0.000 1.388 143 H HN 0.175 nan 8.280 nan 0.000 0.526 144 K N 0.623 121.175 120.400 0.253 0.000 2.417 144 K HA 0.014 4.334 4.320 -0.000 0.000 0.196 144 K C -0.391 176.370 176.600 0.268 0.000 1.023 144 K CA -0.248 56.148 56.287 0.182 0.000 1.122 144 K CB -0.532 32.076 32.500 0.180 0.000 0.850 144 K HN 0.207 nan 8.250 nan 0.000 0.521 145 Y N 1.854 122.229 120.300 0.125 0.000 2.597 145 Y HA -0.012 4.538 4.550 -0.000 0.000 0.336 145 Y C 1.181 177.174 175.900 0.155 0.000 1.216 145 Y CA 0.364 58.535 58.100 0.117 0.000 1.463 145 Y CB 0.292 38.798 38.460 0.077 0.000 1.303 145 Y HN 0.322 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.126 119.070 0.094 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.058 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496