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 3g3r_1_A DATA FIRST_RESID 195 DATA SEQUENCE VRQTTKYWVH PDNITELKLI ILKHLPVLVF NTNKEFERED SAITSIYFDN DATA SEQUENCE ENLDLYYGRL RKDEGAEAHR LRWYGGMSTD TIFVERKTHR EDWTGEKSVK DATA SEQUENCE ARFALKERHV NDFLKGKYTV DQVFAKMRKE GKKPMNEIEN LEALASEIQY DATA SEQUENCE VMLKKKLRPV VRSFYNRTAF QLPGDARVRI SLDTELTMVR EDNFDGVDRT DATA SEQUENCE HKNWRRTDIG VDWPFKQLDD KDICRFPYAV LEVKLQTQLG QEPPEWVREL DATA SEQUENCE VGSHLVEPVP KFSKFIHGVA TLLNDKVDSI PFWLPQ 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.090 176.094 -0.006 0.000 1.182 195 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 195 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 196 R N 5.217 125.715 120.500 -0.003 0.000 2.393 196 R HA 0.773 5.128 4.340 0.025 0.000 0.310 196 R C -0.702 175.596 176.300 -0.002 0.000 0.968 196 R CA -0.693 55.405 56.100 -0.002 0.000 0.867 196 R CB 2.185 32.487 30.300 0.004 0.000 1.124 196 R HN 0.765 nan 8.270 nan 0.000 0.450 197 Q N 2.050 121.847 119.800 -0.005 0.000 2.377 197 Q HA 0.346 4.701 4.340 0.025 0.000 0.271 197 Q C -1.297 174.704 176.000 0.002 0.000 1.077 197 Q CA -0.740 55.061 55.803 -0.004 0.000 0.820 197 Q CB 2.765 31.497 28.738 -0.011 0.000 1.347 197 Q HN 0.747 nan 8.270 nan 0.000 0.444 198 T N 2.468 117.025 114.554 0.004 0.000 2.841 198 T HA 0.546 4.911 4.350 0.025 0.000 0.285 198 T C -0.974 173.716 174.700 -0.015 0.000 0.991 198 T CA -0.477 61.628 62.100 0.008 0.000 0.966 198 T CB 1.399 70.277 68.868 0.017 0.000 0.962 198 T HN 0.733 nan 8.240 nan 0.000 0.438 199 T N 0.787 115.330 114.554 -0.019 0.000 2.896 199 T HA 0.753 5.118 4.350 0.025 0.000 0.297 199 T C -1.241 173.324 174.700 -0.226 0.000 1.108 199 T CA -1.117 60.896 62.100 -0.146 0.000 1.004 199 T CB 1.919 70.697 68.868 -0.151 0.000 1.159 199 T HN 0.432 nan 8.240 nan 0.000 0.499 200 K N 0.963 121.060 120.400 -0.506 0.000 2.375 200 K HA 0.653 4.988 4.320 0.025 0.000 0.249 200 K C -1.655 174.485 176.600 -0.765 0.000 0.942 200 K CA -0.858 55.196 56.287 -0.388 0.000 0.806 200 K CB 2.169 34.580 32.500 -0.149 0.000 1.227 200 K HN 0.681 nan 8.250 nan 0.000 0.430 201 Y N -0.160 120.083 120.300 -0.096 0.000 2.562 201 Y HA 0.399 4.964 4.550 0.025 0.000 0.345 201 Y C -0.871 175.042 175.900 0.022 0.000 1.045 201 Y CA -1.098 56.932 58.100 -0.117 0.000 1.028 201 Y CB 1.390 39.803 38.460 -0.077 0.000 1.297 201 Y HN 0.430 nan 8.280 nan 0.000 0.463 202 W N 1.931 123.199 121.300 -0.053 0.000 2.417 202 W HA 0.667 5.342 4.660 0.024 0.000 0.317 202 W C -1.073 175.387 176.519 -0.099 0.000 1.121 202 W CA -1.437 55.855 57.345 -0.088 0.000 1.208 202 W CB 1.296 30.692 29.460 -0.106 0.000 1.253 202 W HN 0.105 nan 8.180 nan 0.000 0.533 203 V N 3.854 123.850 119.914 0.138 0.000 2.443 203 V HA 0.108 4.243 4.120 0.025 0.000 0.293 203 V C 0.325 176.419 176.094 -0.001 0.000 1.021 203 V CA -1.103 61.217 62.300 0.034 0.000 0.848 203 V CB 1.024 32.870 31.823 0.037 0.000 0.998 203 V HN 0.448 nan 8.190 nan 0.000 0.424 204 H N 7.369 126.343 119.070 -0.161 0.000 2.897 204 H HA 0.105 4.676 4.556 0.025 0.000 0.347 204 H C -1.815 173.519 175.328 0.010 0.000 1.068 204 H CA -1.118 54.864 56.048 -0.110 0.000 1.426 204 H CB 2.018 31.700 29.762 -0.134 0.000 1.410 204 H HN 0.335 nan 8.280 nan 0.000 0.597 205 P HA -0.130 nan 4.420 nan 0.000 0.220 205 P C 0.672 178.073 177.300 0.169 0.000 1.144 205 P CA 1.219 64.335 63.100 0.027 0.000 0.800 205 P CB 0.337 31.998 31.700 -0.064 0.000 0.772 206 D N -1.739 118.911 120.400 0.417 0.000 2.277 206 D HA -0.044 4.611 4.640 0.025 0.000 0.208 206 D C 1.124 177.491 176.300 0.112 0.000 0.962 206 D CA 0.851 54.990 54.000 0.231 0.000 0.865 206 D CB -0.446 40.448 40.800 0.158 0.000 0.939 206 D HN 0.131 nan 8.370 nan 0.000 0.510 207 N N -0.203 118.557 118.700 0.101 0.000 2.205 207 N HA 0.169 4.925 4.740 0.025 0.000 0.201 207 N C 1.603 177.118 175.510 0.008 0.000 1.128 207 N CA -0.116 52.943 53.050 0.016 0.000 0.867 207 N CB 0.756 39.214 38.487 -0.048 0.000 0.996 207 N HN 0.220 nan 8.380 nan 0.000 0.503 208 I N 0.119 120.710 120.570 0.036 0.000 2.179 208 I HA -0.255 3.930 4.170 0.025 0.000 0.242 208 I C 2.440 178.571 176.117 0.023 0.000 1.088 208 I CA 1.291 62.607 61.300 0.028 0.000 1.357 208 I CB -0.332 37.691 38.000 0.038 0.000 1.051 208 I HN 0.143 nan 8.210 nan 0.000 0.409 209 T N -0.047 114.525 114.554 0.029 0.000 2.701 209 T HA -0.267 4.098 4.350 0.025 0.000 0.263 209 T C 1.858 176.565 174.700 0.011 0.000 1.040 209 T CA 2.001 64.119 62.100 0.029 0.000 1.147 209 T CB -0.232 68.656 68.868 0.035 0.000 0.865 209 T HN 0.421 nan 8.240 nan 0.000 0.426 210 E N -0.236 119.966 120.200 0.004 0.000 2.097 210 E HA -0.177 4.188 4.350 0.025 0.000 0.196 210 E C 2.220 178.802 176.600 -0.031 0.000 1.000 210 E CA 1.491 57.885 56.400 -0.009 0.000 0.804 210 E CB -0.367 29.328 29.700 -0.009 0.000 0.740 210 E HN 0.477 nan 8.360 nan 0.000 0.454 211 L N 1.264 122.460 121.223 -0.044 0.000 2.046 211 L HA -0.151 4.204 4.340 0.025 0.000 0.208 211 L C 2.027 178.844 176.870 -0.087 0.000 1.077 211 L CA 1.864 56.663 54.840 -0.068 0.000 0.747 211 L CB -0.324 41.691 42.059 -0.073 0.000 0.896 211 L HN 0.003 nan 8.230 nan 0.000 0.432 212 K N -0.635 119.733 120.400 -0.052 0.000 2.009 212 K HA -0.165 4.170 4.320 0.025 0.000 0.210 212 K C 2.074 178.626 176.600 -0.080 0.000 1.049 212 K CA 1.920 58.175 56.287 -0.053 0.000 0.929 212 K CB -0.421 32.120 32.500 0.068 0.000 0.714 212 K HN 0.335 nan 8.250 nan 0.000 0.440 213 L N 0.939 122.140 121.223 -0.038 0.000 2.043 213 L HA -0.238 4.117 4.340 0.025 0.000 0.212 213 L C 2.397 179.219 176.870 -0.081 0.000 1.075 213 L CA 1.214 56.029 54.840 -0.042 0.000 0.752 213 L CB -0.532 41.514 42.059 -0.023 0.000 0.891 213 L HN 0.224 nan 8.230 nan 0.000 0.432 214 I N -0.107 120.418 120.570 -0.075 0.000 2.142 214 I HA -0.322 3.863 4.170 0.025 0.000 0.240 214 I C 2.487 178.535 176.117 -0.114 0.000 1.078 214 I CA 1.670 62.936 61.300 -0.057 0.000 1.343 214 I CB -0.274 37.728 38.000 0.004 0.000 1.046 214 I HN 0.182 nan 8.210 nan 0.000 0.405 215 I N 0.999 121.452 120.570 -0.195 0.000 2.163 215 I HA -0.292 3.893 4.170 0.025 0.000 0.243 215 I C 2.395 178.282 176.117 -0.384 0.000 1.085 215 I CA 1.451 62.543 61.300 -0.348 0.000 1.347 215 I CB -0.460 37.116 38.000 -0.707 0.000 1.044 215 I HN 0.288 nan 8.210 nan 0.000 0.408 216 L N -0.347 120.705 121.223 -0.286 0.000 2.549 216 L HA -0.037 4.318 4.340 0.025 0.000 0.229 216 L C 2.139 178.928 176.870 -0.137 0.000 1.158 216 L CA 1.439 56.244 54.840 -0.059 0.000 0.842 216 L CB -1.024 41.098 42.059 0.105 0.000 0.952 216 L HN 0.097 nan 8.230 nan 0.000 0.452 217 K N -0.566 119.676 120.400 -0.264 0.000 2.211 217 K HA -0.154 4.181 4.320 0.025 0.000 0.203 217 K C 1.335 177.569 176.600 -0.610 0.000 1.050 217 K CA 1.603 57.636 56.287 -0.423 0.000 0.945 217 K CB -0.063 32.122 32.500 -0.526 0.000 0.732 217 K HN 0.578 nan 8.250 nan 0.000 0.451 218 H N -1.399 117.369 119.070 -0.505 0.000 2.855 218 H HA 0.326 4.896 4.556 0.024 0.000 0.259 218 H C -0.446 174.722 175.328 -0.266 0.000 0.972 218 H CA -0.083 55.626 56.048 -0.566 0.000 1.213 218 H CB 0.803 29.767 29.762 -1.330 0.000 1.451 218 H HN -0.053 nan 8.280 nan 0.000 0.484 219 L N 0.934 122.130 121.223 -0.045 0.000 2.388 219 L HA 0.479 4.834 4.340 0.025 0.000 0.264 219 L C -2.563 174.402 176.870 0.159 0.000 0.998 219 L CA -2.378 52.526 54.840 0.106 0.000 0.817 219 L CB 2.608 44.801 42.059 0.223 0.000 1.338 219 L HN -0.110 nan 8.230 nan 0.000 0.414 220 P HA 0.243 nan 4.420 nan 0.000 0.276 220 P C -1.002 176.326 177.300 0.047 0.000 1.252 220 P CA -0.459 62.683 63.100 0.071 0.000 0.802 220 P CB 0.944 32.656 31.700 0.019 0.000 1.035 221 V N 2.211 122.086 119.914 -0.064 0.000 2.427 221 V HA 0.220 4.355 4.120 0.025 0.000 0.286 221 V C 0.435 176.406 176.094 -0.204 0.000 1.034 221 V CA -0.638 61.514 62.300 -0.248 0.000 0.893 221 V CB 0.878 32.503 31.823 -0.331 0.000 0.982 221 V HN 0.354 nan 8.190 nan 0.000 0.452 222 L N 5.756 126.825 121.223 -0.256 0.000 2.380 222 L HA 0.493 4.848 4.340 0.025 0.000 0.273 222 L C -0.023 176.541 176.870 -0.511 0.000 1.138 222 L CA -0.030 54.588 54.840 -0.370 0.000 0.832 222 L CB 1.214 43.049 42.059 -0.372 0.000 1.124 222 L HN 0.633 nan 8.230 nan 0.000 0.454 223 V N -0.477 119.079 119.914 -0.595 0.000 3.074 223 V HA 0.504 4.639 4.120 0.025 0.000 0.314 223 V C -0.466 175.208 176.094 -0.700 0.000 1.117 223 V CA -0.529 61.497 62.300 -0.458 0.000 1.014 223 V CB 2.039 33.839 31.823 -0.037 0.000 1.057 223 V HN 0.612 nan 8.190 nan 0.000 0.438 224 F N 0.087 120.065 119.950 0.046 0.000 2.746 224 F HA 0.452 4.999 4.527 0.034 0.000 0.320 224 F C 0.775 176.600 175.800 0.043 0.000 1.097 224 F CA -0.475 57.542 58.000 0.028 0.000 1.195 224 F CB 0.274 39.279 39.000 0.008 0.000 1.056 224 F HN 0.511 nan 8.300 nan 0.000 0.562 225 N N -0.436 118.374 118.700 0.183 0.000 2.473 225 N HA 0.165 4.920 4.740 0.025 0.000 0.291 225 N C 0.968 176.517 175.510 0.064 0.000 1.083 225 N CA -0.083 53.039 53.050 0.121 0.000 0.951 225 N CB 1.615 40.173 38.487 0.119 0.000 1.164 225 N HN -0.177 nan 8.380 nan 0.000 0.480 226 T N 0.152 114.735 114.554 0.047 0.000 3.023 226 T HA -0.073 4.292 4.350 0.025 0.000 0.266 226 T C 1.174 175.880 174.700 0.011 0.000 1.093 226 T CA 1.038 63.153 62.100 0.024 0.000 1.129 226 T CB -0.296 68.586 68.868 0.024 0.000 0.899 226 T HN 0.627 nan 8.240 nan 0.000 0.491 227 N N 1.038 119.745 118.700 0.011 0.000 2.383 227 N HA 0.027 4.782 4.740 0.025 0.000 0.192 227 N C 0.279 175.778 175.510 -0.019 0.000 1.141 227 N CA 0.127 53.173 53.050 -0.006 0.000 0.851 227 N CB -0.416 38.065 38.487 -0.010 0.000 0.976 227 N HN 0.356 nan 8.380 nan 0.000 0.465 228 K N -0.505 119.893 120.400 -0.003 0.000 3.069 228 K HA -0.207 4.129 4.320 0.025 0.000 0.267 228 K C -0.940 175.625 176.600 -0.059 0.000 1.082 228 K CA 0.917 57.203 56.287 -0.003 0.000 0.782 228 K CB -1.457 31.033 32.500 -0.016 0.000 1.230 228 K HN 0.609 nan 8.250 nan 0.000 0.488 229 E N -0.020 120.138 120.200 -0.070 0.000 2.212 229 E HA 0.617 4.982 4.350 0.025 0.000 0.270 229 E C -0.328 176.227 176.600 -0.074 0.000 0.956 229 E CA -0.926 55.346 56.400 -0.214 0.000 0.825 229 E CB 0.897 30.506 29.700 -0.152 0.000 1.167 229 E HN 0.143 nan 8.360 nan 0.000 0.400 230 F N -1.335 118.634 119.950 0.032 0.000 2.613 230 F HA 0.585 5.103 4.527 -0.015 0.000 0.310 230 F C -0.426 175.401 175.800 0.046 0.000 1.085 230 F CA -1.207 56.823 58.000 0.050 0.000 0.945 230 F CB 0.945 39.979 39.000 0.058 0.000 1.298 230 F HN 0.238 nan 8.300 nan 0.000 0.455 231 E N 1.000 121.392 120.200 0.321 0.000 2.243 231 E HA 0.411 4.776 4.350 0.025 0.000 0.260 231 E C 0.888 177.621 176.600 0.222 0.000 0.985 231 E CA -0.920 55.613 56.400 0.221 0.000 0.858 231 E CB 1.682 31.466 29.700 0.140 0.000 1.210 231 E HN 0.762 nan 8.360 nan 0.000 0.411 232 R N 1.073 121.672 120.500 0.166 0.000 2.113 232 R HA -0.260 4.095 4.340 0.025 0.000 0.244 232 R C 1.097 177.469 176.300 0.120 0.000 1.142 232 R CA 2.049 58.229 56.100 0.134 0.000 0.953 232 R CB -0.349 30.018 30.300 0.112 0.000 0.860 232 R HN 0.518 nan 8.270 nan 0.000 0.438 233 E N 0.499 120.776 120.200 0.129 0.000 2.338 233 E HA -0.121 4.244 4.350 0.025 0.000 0.197 233 E C 1.241 177.914 176.600 0.122 0.000 1.007 233 E CA 0.760 57.243 56.400 0.139 0.000 0.849 233 E CB -0.039 29.749 29.700 0.146 0.000 0.774 233 E HN 0.436 nan 8.360 nan 0.000 0.506 234 D N 0.395 120.865 120.400 0.117 0.000 2.182 234 D HA -0.095 4.560 4.640 0.025 0.000 0.201 234 D C 1.608 177.930 176.300 0.036 0.000 0.986 234 D CA 0.923 54.983 54.000 0.101 0.000 0.847 234 D CB -0.051 40.843 40.800 0.156 0.000 0.942 234 D HN -0.023 nan 8.370 nan 0.000 0.467 235 S N -0.116 115.579 115.700 -0.008 0.000 2.562 235 S HA 0.177 4.663 4.470 0.025 0.000 0.221 235 S C 0.876 175.408 174.600 -0.114 0.000 0.975 235 S CA -0.128 58.030 58.200 -0.071 0.000 0.918 235 S CB 0.203 63.330 63.200 -0.121 0.000 0.772 235 S HN 0.296 nan 8.310 nan 0.000 0.531 236 A N 1.878 124.660 122.820 -0.064 0.000 2.488 236 A HA 0.472 4.808 4.320 0.025 0.000 0.249 236 A C -0.084 177.304 177.584 -0.327 0.000 1.083 236 A CA 0.201 52.154 52.037 -0.141 0.000 0.768 236 A CB -0.141 18.954 19.000 0.159 0.000 1.017 236 A HN 0.437 nan 8.150 nan 0.000 0.496 237 I N 2.528 122.683 120.570 -0.693 0.000 2.447 237 I HA 0.312 4.497 4.170 0.025 0.000 0.287 237 I C -0.427 175.124 176.117 -0.943 0.000 1.023 237 I CA -0.245 60.518 61.300 -0.895 0.000 1.083 237 I CB 2.318 39.686 38.000 -1.053 0.000 1.245 237 I HN 0.545 nan 8.210 nan 0.000 0.434 238 T N 3.898 117.882 114.554 -0.950 0.000 2.824 238 T HA 0.484 4.850 4.350 0.025 0.000 0.282 238 T C -0.351 173.920 174.700 -0.715 0.000 0.993 238 T CA -0.604 60.970 62.100 -0.876 0.000 0.967 238 T CB 1.691 69.719 68.868 -1.401 0.000 0.960 238 T HN 0.482 nan 8.240 nan 0.000 0.441 239 S N 2.799 118.284 115.700 -0.358 0.000 2.521 239 S HA 0.581 5.067 4.470 0.025 0.000 0.295 239 S C -0.617 173.936 174.600 -0.078 0.000 1.098 239 S CA -0.857 57.202 58.200 -0.235 0.000 0.999 239 S CB 0.957 63.964 63.200 -0.321 0.000 1.034 239 S HN 0.510 nan 8.310 nan 0.000 0.483 240 I N 3.299 123.909 120.570 0.067 0.000 2.328 240 I HA 0.295 4.480 4.170 0.025 0.000 0.287 240 I C -0.867 175.343 176.117 0.155 0.000 1.012 240 I CA -0.620 60.795 61.300 0.191 0.000 1.195 240 I CB -0.036 38.222 38.000 0.431 0.000 1.350 240 I HN 0.623 nan 8.210 nan 0.000 0.464 241 Y N 5.839 126.234 120.300 0.157 0.000 2.304 241 Y HA 0.346 4.912 4.550 0.025 0.000 0.328 241 Y C 0.132 176.116 175.900 0.140 0.000 1.123 241 Y CA 0.118 58.280 58.100 0.103 0.000 1.218 241 Y CB 0.924 39.312 38.460 -0.120 0.000 1.207 241 Y HN 0.329 nan 8.280 nan 0.000 0.495 242 F N 2.263 122.300 119.950 0.146 0.000 2.422 242 F HA 0.384 4.926 4.527 0.024 0.000 0.333 242 F C 0.131 176.049 175.800 0.196 0.000 1.095 242 F CA -0.332 57.764 58.000 0.161 0.000 1.038 242 F CB 1.354 40.431 39.000 0.127 0.000 1.156 242 F HN 0.483 nan 8.300 nan 0.000 0.483 243 D N 0.731 121.341 120.400 0.348 0.000 2.665 243 D HA 0.218 4.873 4.640 0.025 0.000 0.287 243 D C -1.411 175.071 176.300 0.303 0.000 1.266 243 D CA -0.526 53.686 54.000 0.352 0.000 0.830 243 D CB 1.529 42.588 40.800 0.432 0.000 1.356 243 D HN 0.481 nan 8.370 nan 0.000 0.437 244 N N -0.648 118.210 118.700 0.264 0.000 2.530 244 N HA 0.206 4.961 4.740 0.025 0.000 0.283 244 N C 0.656 176.283 175.510 0.195 0.000 1.238 244 N CA -0.421 52.763 53.050 0.223 0.000 0.971 244 N CB 0.452 39.027 38.487 0.147 0.000 1.195 244 N HN 0.457 nan 8.380 nan 0.000 0.583 245 E N -1.151 119.107 120.200 0.097 0.000 2.204 245 E HA -0.106 4.259 4.350 0.025 0.000 0.194 245 E C 0.208 176.639 176.600 -0.283 0.000 0.989 245 E CA 0.785 57.050 56.400 -0.224 0.000 0.824 245 E CB -0.049 29.587 29.700 -0.106 0.000 0.756 245 E HN 0.450 nan 8.360 nan 0.000 0.477 246 N N 0.279 118.939 118.700 -0.066 0.000 2.467 246 N HA 0.021 4.776 4.740 0.025 0.000 0.184 246 N C 0.161 175.747 175.510 0.127 0.000 1.106 246 N CA 0.324 53.377 53.050 0.005 0.000 0.892 246 N CB 0.209 38.723 38.487 0.045 0.000 0.969 246 N HN 0.152 nan 8.380 nan 0.000 0.454 247 L N 0.477 121.758 121.223 0.097 0.000 3.608 247 L HA -0.257 4.098 4.340 0.025 0.000 0.422 247 L C 0.326 177.385 176.870 0.315 0.000 1.260 247 L CA -0.140 54.798 54.840 0.162 0.000 0.889 247 L CB -1.185 40.853 42.059 -0.035 0.000 1.821 247 L HN 0.071 nan 8.230 nan 0.000 0.884 248 D N 0.395 120.965 120.400 0.283 0.000 2.116 248 D HA -0.160 4.495 4.640 0.025 0.000 0.193 248 D C 2.014 178.492 176.300 0.297 0.000 0.998 248 D CA 1.682 55.852 54.000 0.285 0.000 0.836 248 D CB 0.061 40.977 40.800 0.194 0.000 0.951 248 D HN 0.552 nan 8.370 nan 0.000 0.449 249 L N -0.340 121.073 121.223 0.318 0.000 2.093 249 L HA -0.165 4.190 4.340 0.025 0.000 0.208 249 L C 2.481 179.587 176.870 0.393 0.000 1.085 249 L CA 0.738 55.791 54.840 0.354 0.000 0.755 249 L CB -0.542 41.757 42.059 0.400 0.000 0.904 249 L HN 0.067 nan 8.230 nan 0.000 0.435 250 Y N 0.325 120.758 120.300 0.221 0.000 2.097 250 Y HA -0.340 4.225 4.550 0.025 0.000 0.282 250 Y C 2.526 178.325 175.900 -0.169 0.000 1.152 250 Y CA 1.674 59.694 58.100 -0.134 0.000 1.136 250 Y CB -0.623 37.572 38.460 -0.442 0.000 0.975 250 Y HN 0.001 nan 8.280 nan 0.000 0.498 251 Y N 0.242 120.500 120.300 -0.072 0.000 2.224 251 Y HA -0.092 4.473 4.550 0.026 0.000 0.289 251 Y C 2.761 178.577 175.900 -0.140 0.000 1.146 251 Y CA 1.325 59.312 58.100 -0.187 0.000 1.182 251 Y CB -1.171 37.287 38.460 -0.004 0.000 0.983 251 Y HN 0.246 nan 8.280 nan 0.000 0.524 252 G N -0.091 108.782 108.800 0.122 0.000 2.446 252 G HA2 -0.224 3.751 3.960 0.025 0.000 0.217 252 G HA3 -0.224 3.751 3.960 0.025 0.000 0.217 252 G C 1.878 176.790 174.900 0.022 0.000 1.168 252 G CA 0.769 45.922 45.100 0.089 0.000 0.771 252 G HN 0.168 nan 8.290 nan 0.000 0.551 253 R N -0.337 120.166 120.500 0.005 0.000 2.090 253 R HA 0.077 4.432 4.340 0.025 0.000 0.228 253 R C 2.453 178.659 176.300 -0.157 0.000 1.110 253 R CA 0.581 56.661 56.100 -0.032 0.000 0.973 253 R CB -1.219 29.131 30.300 0.083 0.000 0.869 253 R HN 0.415 nan 8.270 nan 0.000 0.440 254 L N 2.325 123.367 121.223 -0.302 0.000 1.989 254 L HA -0.195 4.160 4.340 0.025 0.000 0.211 254 L C 2.218 178.983 176.870 -0.176 0.000 1.071 254 L CA 1.932 56.562 54.840 -0.349 0.000 0.749 254 L CB -0.453 41.252 42.059 -0.591 0.000 0.890 254 L HN 0.149 nan 8.230 nan 0.000 0.431 255 R N -0.604 119.828 120.500 -0.114 0.000 2.313 255 R HA 0.016 4.371 4.340 0.025 0.000 0.199 255 R C 0.052 176.316 176.300 -0.060 0.000 0.958 255 R CA 0.132 56.203 56.100 -0.048 0.000 1.047 255 R CB -0.324 29.971 30.300 -0.008 0.000 0.955 255 R HN 0.203 nan 8.270 nan 0.000 0.481 256 K N 1.583 121.905 120.400 -0.131 0.000 3.125 256 K HA -0.102 4.233 4.320 0.025 0.000 0.268 256 K C -1.053 175.524 176.600 -0.038 0.000 1.078 256 K CA 0.912 57.033 56.287 -0.276 0.000 0.775 256 K CB -1.561 30.732 32.500 -0.345 0.000 1.253 256 K HN 0.418 nan 8.250 nan 0.000 0.486 257 D N 1.697 122.120 120.400 0.038 0.000 2.506 257 D HA -0.035 4.621 4.640 0.025 0.000 0.234 257 D C 0.907 177.339 176.300 0.220 0.000 1.143 257 D CA 0.459 54.525 54.000 0.110 0.000 0.871 257 D CB 0.543 41.398 40.800 0.091 0.000 1.190 257 D HN 0.191 nan 8.370 nan 0.000 0.459 258 E N 0.218 120.528 120.200 0.182 0.000 2.417 258 E HA 0.278 4.644 4.350 0.025 0.000 0.261 258 E C 1.040 177.712 176.600 0.120 0.000 1.000 258 E CA 0.435 56.926 56.400 0.151 0.000 0.919 258 E CB 0.099 29.844 29.700 0.075 0.000 0.955 258 E HN 0.589 nan 8.360 nan 0.000 0.455 259 G N 2.796 111.659 108.800 0.105 0.000 2.162 259 G HA2 -0.297 3.678 3.960 0.025 0.000 0.260 259 G HA3 -0.297 3.678 3.960 0.025 0.000 0.260 259 G C 0.414 175.391 174.900 0.129 0.000 0.976 259 G CA 0.147 45.304 45.100 0.096 0.000 0.655 259 G HN 1.072 nan 8.290 nan 0.000 0.533 260 A N 0.145 123.065 122.820 0.166 0.000 2.545 260 A HA 0.498 4.833 4.320 0.025 0.000 0.253 260 A C 0.547 178.220 177.584 0.148 0.000 1.074 260 A CA 0.702 52.832 52.037 0.155 0.000 0.760 260 A CB 0.151 19.234 19.000 0.138 0.000 1.005 260 A HN 0.577 nan 8.150 nan 0.000 0.506 261 E N 0.943 121.229 120.200 0.143 0.000 2.231 261 E HA 0.551 4.916 4.350 0.025 0.000 0.277 261 E C -0.159 176.501 176.600 0.100 0.000 0.999 261 E CA -0.413 56.037 56.400 0.084 0.000 0.827 261 E CB 1.754 31.503 29.700 0.082 0.000 1.101 261 E HN 0.758 nan 8.360 nan 0.000 0.393 262 A N 3.438 126.255 122.820 -0.005 0.000 2.342 262 A HA 0.460 4.795 4.320 0.025 0.000 0.323 262 A C -1.093 176.393 177.584 -0.164 0.000 1.125 262 A CA -0.652 51.379 52.037 -0.010 0.000 0.785 262 A CB 0.784 19.803 19.000 0.032 0.000 1.221 262 A HN 0.631 nan 8.150 nan 0.000 0.463 263 H N 2.130 121.218 119.070 0.029 0.000 2.547 263 H HA 0.561 5.132 4.556 0.025 0.000 0.342 263 H C -0.300 175.013 175.328 -0.025 0.000 1.048 263 H CA -0.389 55.666 56.048 0.013 0.000 1.204 263 H CB 1.780 31.559 29.762 0.027 0.000 1.493 263 H HN 0.870 nan 8.280 nan 0.000 0.511 264 R N 2.360 122.833 120.500 -0.044 0.000 2.707 264 R HA 0.454 4.810 4.340 0.025 0.000 0.272 264 R C -1.975 174.268 176.300 -0.094 0.000 1.011 264 R CA -1.054 54.941 56.100 -0.175 0.000 0.893 264 R CB 1.310 31.162 30.300 -0.745 0.000 1.233 264 R HN 0.190 nan 8.270 nan 0.000 0.464 265 L N 2.595 123.838 121.223 0.034 0.000 2.298 265 L HA 0.553 4.908 4.340 0.025 0.000 0.284 265 L C -0.039 176.934 176.870 0.171 0.000 1.013 265 L CA -0.283 54.582 54.840 0.041 0.000 0.824 265 L CB 1.485 43.560 42.059 0.026 0.000 1.221 265 L HN 0.686 nan 8.230 nan 0.000 0.418 266 R N 3.034 123.603 120.500 0.115 0.000 2.740 266 R HA 0.724 5.079 4.340 0.025 0.000 0.282 266 R C -1.806 174.664 176.300 0.283 0.000 0.969 266 R CA -0.691 55.446 56.100 0.061 0.000 0.918 266 R CB 1.794 32.017 30.300 -0.128 0.000 1.175 266 R HN 0.646 nan 8.270 nan 0.000 0.464 267 W N 2.551 123.846 121.300 -0.009 0.000 3.033 267 W HA 0.509 5.182 4.660 0.021 0.000 0.336 267 W C -2.168 174.278 176.519 -0.122 0.000 1.173 267 W CA -1.150 56.238 57.345 0.073 0.000 1.185 267 W CB 0.713 30.261 29.460 0.146 0.000 1.425 267 W HN 0.355 nan 8.180 nan 0.000 0.536 268 Y N 2.884 123.302 120.300 0.198 0.000 2.377 268 Y HA 0.644 5.210 4.550 0.026 0.000 0.339 268 Y C 1.103 177.083 175.900 0.134 0.000 1.011 268 Y CA 0.299 58.404 58.100 0.008 0.000 1.093 268 Y CB 1.846 40.276 38.460 -0.050 0.000 1.201 268 Y HN 1.155 nan 8.280 nan 0.000 0.455 269 G N 1.014 109.927 108.800 0.189 0.000 2.584 269 G HA2 0.021 3.996 3.960 0.025 0.000 0.229 269 G HA3 0.021 3.996 3.960 0.025 0.000 0.229 269 G C 0.203 175.301 174.900 0.330 0.000 1.320 269 G CA -0.574 44.657 45.100 0.218 0.000 0.891 269 G HN 1.084 nan 8.290 nan 0.000 0.573 270 G N -2.132 106.839 108.800 0.286 0.000 2.535 270 G HA2 0.547 4.522 3.960 0.025 0.000 0.282 270 G HA3 0.547 4.522 3.960 0.025 0.000 0.282 270 G C 1.220 176.292 174.900 0.287 0.000 1.350 270 G CA 0.279 45.550 45.100 0.285 0.000 1.039 270 G HN 0.606 nan 8.290 nan 0.000 0.509 271 M N 0.761 120.465 119.600 0.173 0.000 2.630 271 M HA -0.004 4.491 4.480 0.025 0.000 0.254 271 M C 2.445 178.718 176.300 -0.045 0.000 1.092 271 M CA 0.724 56.038 55.300 0.024 0.000 1.087 271 M CB -0.829 31.778 32.600 0.012 0.000 1.453 271 M HN 0.572 nan 8.290 nan 0.000 0.509 272 S N -1.600 114.108 115.700 0.014 0.000 2.562 272 S HA 0.024 4.509 4.470 0.025 0.000 0.221 272 S C 0.891 175.487 174.600 -0.007 0.000 0.975 272 S CA -0.117 58.081 58.200 -0.004 0.000 0.918 272 S CB -0.704 62.509 63.200 0.021 0.000 0.772 272 S HN 0.350 nan 8.310 nan 0.000 0.531 273 T N 2.911 117.476 114.554 0.019 0.000 2.853 273 T HA 0.140 4.505 4.350 0.025 0.000 0.298 273 T C 0.374 175.041 174.700 -0.054 0.000 0.978 273 T CA 0.350 62.475 62.100 0.043 0.000 1.152 273 T CB 1.079 70.072 68.868 0.209 0.000 0.914 273 T HN 0.404 nan 8.240 nan 0.000 0.539 274 D N 1.621 121.995 120.400 -0.043 0.000 2.423 274 D HA 0.065 4.721 4.640 0.025 0.000 0.208 274 D C 0.179 176.408 176.300 -0.119 0.000 1.068 274 D CA 0.151 54.098 54.000 -0.088 0.000 0.860 274 D CB 0.594 41.347 40.800 -0.078 0.000 0.992 274 D HN 0.433 nan 8.370 nan 0.000 0.504 275 T N 1.768 116.256 114.554 -0.109 0.000 2.743 275 T HA 0.343 4.709 4.350 0.025 0.000 0.293 275 T C -0.221 174.311 174.700 -0.279 0.000 0.945 275 T CA -0.415 61.536 62.100 -0.248 0.000 1.030 275 T CB 1.033 69.726 68.868 -0.291 0.000 0.912 275 T HN -0.027 nan 8.240 nan 0.000 0.483 276 I N 4.050 124.387 120.570 -0.388 0.000 2.378 276 I HA 0.391 4.577 4.170 0.025 0.000 0.291 276 I C -0.438 175.385 176.117 -0.489 0.000 0.992 276 I CA -1.194 59.924 61.300 -0.303 0.000 1.154 276 I CB 0.967 38.730 38.000 -0.395 0.000 1.315 276 I HN 0.536 nan 8.210 nan 0.000 0.448 277 F N 5.221 125.103 119.950 -0.113 0.000 2.411 277 F HA 0.313 4.853 4.527 0.022 0.000 0.355 277 F C 0.583 176.195 175.800 -0.312 0.000 1.117 277 F CA -0.639 57.245 58.000 -0.193 0.000 1.139 277 F CB 1.256 40.236 39.000 -0.033 0.000 1.120 277 F HN 0.053 nan 8.300 nan 0.000 0.493 278 V N 4.490 124.153 119.914 -0.418 0.000 2.353 278 V HA 0.211 4.346 4.120 0.025 0.000 0.264 278 V C -0.109 175.860 176.094 -0.207 0.000 1.049 278 V CA -0.527 61.491 62.300 -0.470 0.000 0.896 278 V CB 0.326 31.555 31.823 -0.989 0.000 1.025 278 V HN 0.699 nan 8.190 nan 0.000 0.475 279 E N 4.829 124.980 120.200 -0.081 0.000 2.212 279 E HA 0.643 5.008 4.350 0.025 0.000 0.268 279 E C -0.562 176.019 176.600 -0.033 0.000 0.902 279 E CA -0.948 55.438 56.400 -0.024 0.000 0.779 279 E CB 2.880 32.559 29.700 -0.035 0.000 1.172 279 E HN 0.491 nan 8.360 nan 0.000 0.409 280 R N 2.300 122.779 120.500 -0.036 0.000 2.532 280 R HA 0.316 4.671 4.340 0.025 0.000 0.297 280 R C -1.283 174.964 176.300 -0.089 0.000 0.984 280 R CA -0.626 55.376 56.100 -0.162 0.000 0.884 280 R CB 1.339 31.559 30.300 -0.134 0.000 1.182 280 R HN 0.372 nan 8.270 nan 0.000 0.442 281 K N 2.162 122.504 120.400 -0.096 0.000 2.244 281 K HA 0.377 4.712 4.320 0.025 0.000 0.260 281 K C -1.383 175.220 176.600 0.005 0.000 0.951 281 K CA -0.435 55.847 56.287 -0.009 0.000 0.826 281 K CB 2.104 34.627 32.500 0.038 0.000 1.108 281 K HN 0.491 nan 8.250 nan 0.000 0.433 282 T N 2.489 117.064 114.554 0.036 0.000 2.812 282 T HA 0.122 4.487 4.350 0.025 0.000 0.282 282 T C -1.222 173.535 174.700 0.094 0.000 0.990 282 T CA -0.551 61.584 62.100 0.059 0.000 0.960 282 T CB 0.573 69.464 68.868 0.038 0.000 0.948 282 T HN 0.539 nan 8.240 nan 0.000 0.438 283 H N 3.643 122.737 119.070 0.039 0.000 2.690 283 H HA 0.452 5.023 4.556 0.025 0.000 0.314 283 H C -0.087 175.262 175.328 0.035 0.000 1.069 283 H CA -0.118 55.954 56.048 0.040 0.000 1.436 283 H CB 0.382 30.172 29.762 0.047 0.000 1.462 283 H HN 0.167 nan 8.280 nan 0.000 0.511 284 R N 4.093 124.267 120.500 -0.545 0.000 2.637 284 R HA 0.430 4.785 4.340 0.025 0.000 0.291 284 R C -0.693 175.309 176.300 -0.497 0.000 0.963 284 R CA -0.769 55.097 56.100 -0.388 0.000 0.901 284 R CB 1.521 31.719 30.300 -0.171 0.000 1.160 284 R HN 0.810 nan 8.270 nan 0.000 0.457 285 E N 1.025 121.067 120.200 -0.262 0.000 2.308 285 E HA 0.294 4.660 4.350 0.025 0.000 0.275 285 E C -1.074 175.490 176.600 -0.060 0.000 0.890 285 E CA -0.505 55.814 56.400 -0.135 0.000 0.754 285 E CB 2.265 31.938 29.700 -0.045 0.000 1.207 285 E HN 0.662 nan 8.360 nan 0.000 0.426 286 D N 0.236 120.613 120.400 -0.037 0.000 3.103 286 D HA 0.078 4.733 4.640 0.025 0.000 0.337 286 D C 0.849 177.143 176.300 -0.010 0.000 1.356 286 D CA -0.147 53.841 54.000 -0.019 0.000 0.951 286 D CB -0.776 40.010 40.800 -0.022 0.000 1.438 286 D HN 0.529 nan 8.370 nan 0.000 0.562 287 W N -0.196 121.100 121.300 -0.007 0.000 2.338 287 W HA -0.105 4.570 4.660 0.025 0.000 0.304 287 W C 2.350 178.866 176.519 -0.005 0.000 1.212 287 W CA 3.168 60.510 57.345 -0.004 0.000 1.264 287 W CB -2.037 27.421 29.460 -0.004 0.000 1.142 287 W HN 0.749 nan 8.180 nan 0.000 0.512 288 T N -2.275 112.274 114.554 -0.008 0.000 2.962 288 T HA 0.358 4.723 4.350 0.025 0.000 0.270 288 T C 1.394 176.090 174.700 -0.007 0.000 1.088 288 T CA 1.788 63.884 62.100 -0.008 0.000 1.127 288 T CB -0.533 68.329 68.868 -0.010 0.000 0.883 288 T HN 2.063 nan 8.240 nan 0.000 0.493 289 G N 0.218 109.013 108.800 -0.008 0.000 2.225 289 G HA2 0.106 4.081 3.960 0.025 0.000 0.203 289 G HA3 0.106 4.081 3.960 0.025 0.000 0.203 289 G C -1.680 173.214 174.900 -0.011 0.000 1.335 289 G CA -0.533 44.566 45.100 -0.002 0.000 1.183 289 G HN 0.500 nan 8.290 nan 0.000 0.488 290 E N 0.427 120.625 120.200 -0.002 0.000 2.249 290 E HA 0.653 5.018 4.350 0.025 0.000 0.263 290 E C -0.137 176.447 176.600 -0.026 0.000 0.950 290 E CA -0.692 55.697 56.400 -0.018 0.000 0.827 290 E CB 2.126 31.873 29.700 0.078 0.000 1.220 290 E HN 0.777 nan 8.360 nan 0.000 0.411 291 K N -0.901 119.458 120.400 -0.067 0.000 2.615 291 K HA 0.493 4.828 4.320 0.025 0.000 0.291 291 K C -1.519 175.070 176.600 -0.017 0.000 1.017 291 K CA -0.873 55.400 56.287 -0.024 0.000 0.882 291 K CB 1.889 34.374 32.500 -0.025 0.000 1.522 291 K HN 0.337 nan 8.250 nan 0.000 0.412 292 S N 0.937 116.652 115.700 0.025 0.000 2.478 292 S HA 0.505 4.990 4.470 0.025 0.000 0.312 292 S C -1.192 173.425 174.600 0.028 0.000 1.094 292 S CA -0.599 57.630 58.200 0.049 0.000 1.081 292 S CB 1.264 64.509 63.200 0.076 0.000 1.007 292 S HN 0.395 nan 8.310 nan 0.000 0.475 293 V N 6.298 126.227 119.914 0.025 0.000 2.357 293 V HA 0.456 4.591 4.120 0.025 0.000 0.284 293 V C -0.250 175.860 176.094 0.026 0.000 1.018 293 V CA -0.680 61.632 62.300 0.020 0.000 0.841 293 V CB 1.281 33.111 31.823 0.012 0.000 0.991 293 V HN 0.808 nan 8.190 nan 0.000 0.437 294 K N 3.618 124.034 120.400 0.027 0.000 2.185 294 K HA 0.851 5.186 4.320 0.025 0.000 0.269 294 K C -0.388 176.232 176.600 0.033 0.000 0.987 294 K CA -0.323 55.979 56.287 0.026 0.000 0.865 294 K CB 2.184 34.699 32.500 0.024 0.000 1.090 294 K HN 0.776 nan 8.250 nan 0.000 0.450 295 A N 3.262 126.107 122.820 0.041 0.000 2.414 295 A HA 0.723 5.058 4.320 0.025 0.000 0.306 295 A C -0.962 176.682 177.584 0.101 0.000 1.054 295 A CA -0.925 51.156 52.037 0.073 0.000 0.724 295 A CB 1.222 20.273 19.000 0.085 0.000 1.267 295 A HN 0.928 nan 8.150 nan 0.000 0.418 296 R N 0.206 120.792 120.500 0.143 0.000 2.764 296 R HA 0.852 5.207 4.340 0.025 0.000 0.270 296 R C -1.459 175.026 176.300 0.308 0.000 1.014 296 R CA -0.697 55.505 56.100 0.170 0.000 0.904 296 R CB 1.306 31.671 30.300 0.110 0.000 1.236 296 R HN 1.112 nan 8.270 nan 0.000 0.466 297 F N -1.225 118.813 119.950 0.147 0.000 2.626 297 F HA 0.893 5.435 4.527 0.026 0.000 0.311 297 F C -1.437 174.394 175.800 0.052 0.000 1.088 297 F CA -1.245 56.842 58.000 0.145 0.000 0.949 297 F CB 1.693 40.806 39.000 0.190 0.000 1.322 297 F HN 0.798 nan 8.300 nan 0.000 0.461 298 A N 2.363 125.178 122.820 -0.009 0.000 2.312 298 A HA 0.817 5.152 4.320 0.025 0.000 0.326 298 A C -1.744 175.630 177.584 -0.350 0.000 1.172 298 A CA -0.682 51.145 52.037 -0.351 0.000 0.821 298 A CB 1.317 20.110 19.000 -0.344 0.000 1.166 298 A HN 0.875 nan 8.150 nan 0.000 0.493 299 L N 1.254 122.196 121.223 -0.469 0.000 2.431 299 L HA 0.422 4.778 4.340 0.025 0.000 0.266 299 L C -0.301 176.398 176.870 -0.286 0.000 0.978 299 L CA -0.314 54.322 54.840 -0.341 0.000 0.822 299 L CB 1.975 43.762 42.059 -0.453 0.000 1.310 299 L HN 0.769 nan 8.230 nan 0.000 0.409 300 K N 2.941 123.255 120.400 -0.143 0.000 2.448 300 K HA 0.031 4.366 4.320 0.025 0.000 0.278 300 K C 0.873 177.340 176.600 -0.221 0.000 1.009 300 K CA -0.081 56.109 56.287 -0.160 0.000 0.995 300 K CB 0.667 33.098 32.500 -0.114 0.000 0.917 300 K HN 0.574 nan 8.250 nan 0.000 0.481 301 E N 3.882 123.958 120.200 -0.206 0.000 2.097 301 E HA -0.259 4.106 4.350 0.025 0.000 0.196 301 E C 1.612 178.127 176.600 -0.142 0.000 1.000 301 E CA 1.663 57.974 56.400 -0.149 0.000 0.804 301 E CB 0.150 29.819 29.700 -0.052 0.000 0.740 301 E HN 0.603 nan 8.360 nan 0.000 0.454 302 R N -0.813 119.538 120.500 -0.248 0.000 2.316 302 R HA -0.071 4.285 4.340 0.025 0.000 0.202 302 R C 1.270 177.356 176.300 -0.357 0.000 1.029 302 R CA 1.056 56.984 56.100 -0.287 0.000 1.018 302 R CB -0.329 29.758 30.300 -0.355 0.000 0.888 302 R HN 0.200 nan 8.270 nan 0.000 0.471 303 H N -0.034 118.908 119.070 -0.213 0.000 2.622 303 H HA 0.171 4.742 4.556 0.025 0.000 0.269 303 H C 1.987 177.224 175.328 -0.151 0.000 0.977 303 H CA 0.156 56.017 56.048 -0.311 0.000 1.179 303 H CB 0.536 30.058 29.762 -0.400 0.000 1.458 303 H HN -0.011 nan 8.280 nan 0.000 0.531 304 V N 1.727 121.585 119.914 -0.094 0.000 2.233 304 V HA -0.287 3.848 4.120 0.025 0.000 0.247 304 V C 2.136 178.244 176.094 0.024 0.000 1.050 304 V CA 1.840 64.026 62.300 -0.189 0.000 1.010 304 V CB -0.282 31.088 31.823 -0.755 0.000 0.637 304 V HN 0.440 nan 8.190 nan 0.000 0.444 305 N N 0.479 119.236 118.700 0.096 0.000 2.061 305 N HA -0.200 4.556 4.740 0.025 0.000 0.193 305 N C 1.544 177.142 175.510 0.145 0.000 1.030 305 N CA 1.914 55.069 53.050 0.174 0.000 0.856 305 N CB -0.605 37.996 38.487 0.190 0.000 1.023 305 N HN 0.515 nan 8.380 nan 0.000 0.424 306 D N 0.050 120.526 120.400 0.127 0.000 2.144 306 D HA -0.115 4.540 4.640 0.025 0.000 0.200 306 D C 1.754 178.186 176.300 0.220 0.000 0.978 306 D CA 0.415 54.498 54.000 0.138 0.000 0.833 306 D CB -0.403 40.446 40.800 0.081 0.000 0.961 306 D HN 0.263 nan 8.370 nan 0.000 0.470 307 F N 1.346 121.383 119.950 0.144 0.000 2.146 307 F HA -0.063 4.480 4.527 0.027 0.000 0.298 307 F C 2.059 177.912 175.800 0.088 0.000 1.096 307 F CA 0.961 59.065 58.000 0.173 0.000 1.275 307 F CB -0.239 38.881 39.000 0.199 0.000 1.008 307 F HN -0.158 nan 8.300 nan 0.000 0.480 308 L N 0.361 121.625 121.223 0.069 0.000 2.191 308 L HA -0.175 4.180 4.340 0.025 0.000 0.212 308 L C 1.994 178.808 176.870 -0.093 0.000 1.103 308 L CA 1.342 56.141 54.840 -0.069 0.000 0.769 308 L CB -0.627 41.482 42.059 0.083 0.000 0.908 308 L HN 0.098 nan 8.230 nan 0.000 0.438 309 K N 0.027 120.414 120.400 -0.022 0.000 2.487 309 K HA 0.136 4.471 4.320 0.025 0.000 0.192 309 K C 1.192 177.761 176.600 -0.050 0.000 1.027 309 K CA 0.562 56.842 56.287 -0.012 0.000 1.054 309 K CB 0.196 32.718 32.500 0.036 0.000 0.824 309 K HN 0.351 nan 8.250 nan 0.000 0.510 310 G N 2.159 110.888 108.800 -0.118 0.000 2.160 310 G HA2 -0.318 3.657 3.960 0.025 0.000 0.251 310 G HA3 -0.318 3.657 3.960 0.025 0.000 0.251 310 G C 0.609 175.496 174.900 -0.022 0.000 1.008 310 G CA 0.671 45.701 45.100 -0.116 0.000 0.724 310 G HN 0.332 nan 8.290 nan 0.000 0.514 311 K N -1.558 118.865 120.400 0.038 0.000 2.242 311 K HA 0.144 4.479 4.320 0.025 0.000 0.200 311 K C 0.599 177.294 176.600 0.159 0.000 1.050 311 K CA 0.247 56.584 56.287 0.083 0.000 0.981 311 K CB 0.337 32.890 32.500 0.087 0.000 0.795 311 K HN 0.328 nan 8.250 nan 0.000 0.477 312 Y N 2.840 123.158 120.300 0.030 0.000 2.404 312 Y HA 0.069 4.634 4.550 0.025 0.000 0.344 312 Y C 0.099 176.042 175.900 0.072 0.000 0.970 312 Y CA -1.224 56.906 58.100 0.051 0.000 1.180 312 Y CB 0.149 38.665 38.460 0.093 0.000 1.138 312 Y HN 0.014 nan 8.280 nan 0.000 0.510 313 T N 0.868 115.340 114.554 -0.137 0.000 2.828 313 T HA 0.172 4.537 4.350 0.025 0.000 0.290 313 T C 1.271 175.891 174.700 -0.133 0.000 1.019 313 T CA -0.486 61.550 62.100 -0.107 0.000 1.031 313 T CB 1.075 69.893 68.868 -0.083 0.000 1.001 313 T HN 0.401 nan 8.240 nan 0.000 0.531 314 V N 1.218 121.136 119.914 0.007 0.000 2.343 314 V HA -0.128 4.007 4.120 0.025 0.000 0.247 314 V C 2.531 178.671 176.094 0.076 0.000 1.051 314 V CA 1.999 64.363 62.300 0.106 0.000 1.036 314 V CB -0.850 31.047 31.823 0.124 0.000 0.654 314 V HN 0.874 nan 8.190 nan 0.000 0.451 315 D N -0.155 120.238 120.400 -0.011 0.000 2.092 315 D HA -0.211 4.444 4.640 0.025 0.000 0.193 315 D C 2.346 178.591 176.300 -0.090 0.000 0.994 315 D CA 1.494 55.479 54.000 -0.024 0.000 0.828 315 D CB -0.293 40.481 40.800 -0.042 0.000 0.963 315 D HN 0.528 nan 8.370 nan 0.000 0.450 316 Q N 0.149 119.815 119.800 -0.224 0.000 2.096 316 Q HA -0.111 4.244 4.340 0.025 0.000 0.204 316 Q C 2.415 178.074 176.000 -0.569 0.000 0.982 316 Q CA 0.833 56.405 55.803 -0.385 0.000 0.850 316 Q CB -0.066 28.359 28.738 -0.522 0.000 0.901 316 Q HN 0.151 nan 8.270 nan 0.000 0.422 317 V N 0.015 119.521 119.914 -0.679 0.000 2.332 317 V HA -0.235 3.900 4.120 0.025 0.000 0.248 317 V C 1.433 177.241 176.094 -0.476 0.000 1.055 317 V CA 1.767 63.701 62.300 -0.611 0.000 1.038 317 V CB -0.367 31.150 31.823 -0.510 0.000 0.651 317 V HN 0.303 nan 8.190 nan 0.000 0.450 318 F N -0.579 119.265 119.950 -0.177 0.000 2.664 318 F HA 0.433 4.975 4.527 0.025 0.000 0.303 318 F C 1.942 177.694 175.800 -0.080 0.000 1.092 318 F CA 0.392 58.327 58.000 -0.108 0.000 1.305 318 F CB -0.482 38.449 39.000 -0.115 0.000 1.054 318 F HN 0.023 nan 8.300 nan 0.000 0.565 319 A N 0.800 123.634 122.820 0.024 0.000 1.873 319 A HA -0.245 4.090 4.320 0.025 0.000 0.218 319 A C 2.346 179.946 177.584 0.026 0.000 1.193 319 A CA 1.798 53.843 52.037 0.015 0.000 0.629 319 A CB -0.487 18.502 19.000 -0.018 0.000 0.826 319 A HN 0.300 nan 8.150 nan 0.000 0.447 320 K N -1.310 119.100 120.400 0.016 0.000 2.103 320 K HA -0.142 4.193 4.320 0.025 0.000 0.207 320 K C 2.170 178.794 176.600 0.040 0.000 1.048 320 K CA 1.673 57.974 56.287 0.025 0.000 0.930 320 K CB -0.257 32.256 32.500 0.021 0.000 0.716 320 K HN 0.666 nan 8.250 nan 0.000 0.444 321 M N 0.604 120.242 119.600 0.063 0.000 2.175 321 M HA -0.176 4.319 4.480 0.025 0.000 0.264 321 M C 1.963 178.311 176.300 0.081 0.000 1.063 321 M CA 1.487 56.844 55.300 0.095 0.000 1.119 321 M CB 0.076 32.787 32.600 0.184 0.000 1.377 321 M HN 0.006 nan 8.290 nan 0.000 0.415 322 R N 0.112 120.659 120.500 0.077 0.000 2.066 322 R HA -0.144 4.211 4.340 0.025 0.000 0.232 322 R C 2.341 178.659 176.300 0.029 0.000 1.131 322 R CA 1.658 57.784 56.100 0.043 0.000 0.955 322 R CB -0.390 29.929 30.300 0.032 0.000 0.851 322 R HN 0.393 nan 8.270 nan 0.000 0.432 323 K N 1.149 121.566 120.400 0.028 0.000 2.103 323 K HA -0.184 4.151 4.320 0.025 0.000 0.207 323 K C 1.775 178.388 176.600 0.021 0.000 1.048 323 K CA 1.491 57.791 56.287 0.021 0.000 0.930 323 K CB 0.117 32.629 32.500 0.020 0.000 0.716 323 K HN 0.201 nan 8.250 nan 0.000 0.444 324 E N -0.873 119.343 120.200 0.027 0.000 2.077 324 E HA -0.133 4.232 4.350 0.025 0.000 0.193 324 E C 1.174 177.788 176.600 0.023 0.000 0.989 324 E CA 1.033 57.449 56.400 0.026 0.000 0.800 324 E CB -0.097 29.622 29.700 0.032 0.000 0.746 324 E HN 0.626 nan 8.360 nan 0.000 0.452 325 G N 1.274 110.089 108.800 0.024 0.000 2.155 325 G HA2 -0.306 3.670 3.960 0.025 0.000 0.257 325 G HA3 -0.306 3.670 3.960 0.025 0.000 0.257 325 G C 0.981 175.893 174.900 0.020 0.000 0.983 325 G CA 0.817 45.928 45.100 0.019 0.000 0.676 325 G HN 0.084 nan 8.290 nan 0.000 0.528 326 K N -0.039 120.376 120.400 0.026 0.000 2.031 326 K HA 0.058 4.393 4.320 0.025 0.000 0.205 326 K C 1.394 178.010 176.600 0.027 0.000 1.049 326 K CA 0.824 57.127 56.287 0.027 0.000 0.939 326 K CB -0.068 32.451 32.500 0.032 0.000 0.717 326 K HN 0.445 nan 8.250 nan 0.000 0.438 327 K N 1.760 122.180 120.400 0.033 0.000 2.205 327 K HA 0.190 4.525 4.320 0.025 0.000 0.279 327 K C -2.446 174.164 176.600 0.016 0.000 1.027 327 K CA -1.945 54.360 56.287 0.030 0.000 0.932 327 K CB 0.880 33.406 32.500 0.044 0.000 1.032 327 K HN -0.118 nan 8.250 nan 0.000 0.466 328 P HA -0.084 nan 4.420 nan 0.000 0.266 328 P C 0.523 177.816 177.300 -0.011 0.000 1.186 328 P CA 0.457 63.557 63.100 0.000 0.000 0.767 328 P CB 0.499 32.199 31.700 -0.000 0.000 0.820 329 M N 1.768 121.358 119.600 -0.016 0.000 2.117 329 M HA -0.198 4.297 4.480 0.025 0.000 0.262 329 M C 1.946 178.219 176.300 -0.045 0.000 1.065 329 M CA 1.899 57.181 55.300 -0.030 0.000 1.114 329 M CB -0.681 31.903 32.600 -0.027 0.000 1.361 329 M HN 0.474 nan 8.290 nan 0.000 0.408 330 N N 0.696 119.374 118.700 -0.037 0.000 2.120 330 N HA -0.212 4.543 4.740 0.025 0.000 0.188 330 N C 1.195 176.673 175.510 -0.052 0.000 1.024 330 N CA 1.780 54.804 53.050 -0.044 0.000 0.852 330 N CB -0.724 37.745 38.487 -0.031 0.000 1.003 330 N HN 0.511 nan 8.380 nan 0.000 0.424 331 E N 0.592 120.770 120.200 -0.038 0.000 2.110 331 E HA -0.045 4.320 4.350 0.025 0.000 0.193 331 E C 2.191 178.750 176.600 -0.069 0.000 0.988 331 E CA 0.853 57.232 56.400 -0.035 0.000 0.804 331 E CB -0.090 29.605 29.700 -0.008 0.000 0.745 331 E HN 0.434 nan 8.360 nan 0.000 0.458 332 I N 1.311 121.832 120.570 -0.082 0.000 2.252 332 I HA -0.255 3.931 4.170 0.025 0.000 0.245 332 I C 2.151 178.108 176.117 -0.266 0.000 1.102 332 I CA 1.264 62.471 61.300 -0.155 0.000 1.385 332 I CB -0.265 37.674 38.000 -0.102 0.000 1.064 332 I HN 0.092 nan 8.210 nan 0.000 0.414 333 E N 0.743 120.833 120.200 -0.185 0.000 2.110 333 E HA -0.195 4.171 4.350 0.025 0.000 0.193 333 E C 1.872 178.353 176.600 -0.198 0.000 0.988 333 E CA 1.011 57.297 56.400 -0.191 0.000 0.804 333 E CB -0.158 29.470 29.700 -0.120 0.000 0.745 333 E HN 0.484 nan 8.360 nan 0.000 0.458 334 N N 0.559 119.168 118.700 -0.151 0.000 2.270 334 N HA -0.084 4.671 4.740 0.025 0.000 0.181 334 N C 1.929 177.350 175.510 -0.149 0.000 1.016 334 N CA 0.706 53.685 53.050 -0.118 0.000 0.870 334 N CB 0.040 38.488 38.487 -0.065 0.000 0.979 334 N HN 0.163 nan 8.380 nan 0.000 0.431 335 L N 1.491 122.584 121.223 -0.217 0.000 2.056 335 L HA -0.125 4.230 4.340 0.025 0.000 0.207 335 L C 2.179 178.724 176.870 -0.542 0.000 1.078 335 L CA 1.144 55.824 54.840 -0.266 0.000 0.749 335 L CB -0.266 41.667 42.059 -0.210 0.000 0.901 335 L HN 0.128 nan 8.230 nan 0.000 0.433 336 E N 0.020 119.740 120.200 -0.800 0.000 2.077 336 E HA -0.233 4.132 4.350 0.025 0.000 0.193 336 E C 2.292 178.695 176.600 -0.327 0.000 0.989 336 E CA 1.148 57.094 56.400 -0.756 0.000 0.800 336 E CB -0.209 29.117 29.700 -0.624 0.000 0.746 336 E HN 0.502 nan 8.360 nan 0.000 0.452 337 A N 1.376 124.056 122.820 -0.234 0.000 1.908 337 A HA -0.201 4.134 4.320 0.025 0.000 0.218 337 A C 2.204 179.748 177.584 -0.067 0.000 1.181 337 A CA 1.306 53.269 52.037 -0.123 0.000 0.627 337 A CB -0.631 18.311 19.000 -0.097 0.000 0.818 337 A HN 0.250 nan 8.150 nan 0.000 0.445 338 L N -0.199 120.985 121.223 -0.064 0.000 2.012 338 L HA -0.096 4.259 4.340 0.025 0.000 0.210 338 L C 2.653 179.561 176.870 0.064 0.000 1.073 338 L CA 2.440 57.299 54.840 0.031 0.000 0.748 338 L CB -0.842 41.263 42.059 0.076 0.000 0.891 338 L HN 0.336 nan 8.230 nan 0.000 0.431 339 A N -1.446 121.304 122.820 -0.117 0.000 1.902 339 A HA -0.186 4.150 4.320 0.025 0.000 0.217 339 A C 2.388 180.070 177.584 0.163 0.000 1.181 339 A CA 1.992 53.953 52.037 -0.126 0.000 0.623 339 A CB -0.994 17.677 19.000 -0.548 0.000 0.818 339 A HN 0.552 nan 8.150 nan 0.000 0.443 340 S N -0.376 115.361 115.700 0.061 0.000 2.382 340 S HA -0.160 4.325 4.470 0.025 0.000 0.228 340 S C 1.845 176.513 174.600 0.115 0.000 1.027 340 S CA 1.543 59.784 58.200 0.069 0.000 0.991 340 S CB -0.274 62.924 63.200 -0.004 0.000 0.823 340 S HN 0.717 nan 8.310 nan 0.000 0.469 341 E N 0.671 120.941 120.200 0.116 0.000 2.072 341 E HA -0.065 4.300 4.350 0.025 0.000 0.191 341 E C 1.977 178.721 176.600 0.240 0.000 0.985 341 E CA 0.966 57.465 56.400 0.165 0.000 0.801 341 E CB -0.205 29.576 29.700 0.134 0.000 0.750 341 E HN 0.461 nan 8.360 nan 0.000 0.452 342 I N 0.968 121.699 120.570 0.269 0.000 2.202 342 I HA -0.292 3.893 4.170 0.025 0.000 0.242 342 I C 2.798 179.005 176.117 0.149 0.000 1.091 342 I CA 1.145 62.620 61.300 0.292 0.000 1.368 342 I CB -0.229 38.044 38.000 0.455 0.000 1.058 342 I HN 0.150 nan 8.210 nan 0.000 0.410 343 Q N 0.244 120.137 119.800 0.155 0.000 2.096 343 Q HA -0.289 4.067 4.340 0.025 0.000 0.204 343 Q C 2.316 178.276 176.000 -0.067 0.000 0.982 343 Q CA 1.947 57.671 55.803 -0.132 0.000 0.850 343 Q CB -0.252 28.276 28.738 -0.350 0.000 0.901 343 Q HN 0.526 nan 8.270 nan 0.000 0.422 344 Y N 0.274 120.535 120.300 -0.064 0.000 2.097 344 Y HA -0.257 4.308 4.550 0.025 0.000 0.282 344 Y C 1.986 177.861 175.900 -0.041 0.000 1.152 344 Y CA 1.813 59.886 58.100 -0.045 0.000 1.136 344 Y CB -0.433 38.019 38.460 -0.013 0.000 0.975 344 Y HN -0.047 nan 8.280 nan 0.000 0.498 345 V N 0.160 120.019 119.914 -0.092 0.000 2.343 345 V HA -0.344 3.791 4.120 0.025 0.000 0.247 345 V C 2.430 178.383 176.094 -0.234 0.000 1.051 345 V CA 2.122 64.309 62.300 -0.189 0.000 1.036 345 V CB -0.750 31.039 31.823 -0.057 0.000 0.654 345 V HN 0.494 nan 8.190 nan 0.000 0.451 346 M N -0.529 118.934 119.600 -0.229 0.000 2.082 346 M HA -0.198 4.297 4.480 0.025 0.000 0.258 346 M C 1.889 178.110 176.300 -0.132 0.000 1.069 346 M CA 2.104 57.297 55.300 -0.180 0.000 1.102 346 M CB -0.413 32.075 32.600 -0.186 0.000 1.336 346 M HN 0.224 nan 8.290 nan 0.000 0.404 347 L N -1.352 119.763 121.223 -0.180 0.000 2.068 347 L HA -0.132 4.223 4.340 0.025 0.000 0.204 347 L C 2.417 179.171 176.870 -0.193 0.000 1.076 347 L CA 0.874 55.620 54.840 -0.156 0.000 0.753 347 L CB -0.740 41.229 42.059 -0.149 0.000 0.910 347 L HN 0.168 nan 8.230 nan 0.000 0.439 348 K N 1.175 121.360 120.400 -0.358 0.000 2.026 348 K HA -0.154 4.182 4.320 0.025 0.000 0.208 348 K C 1.814 178.305 176.600 -0.181 0.000 1.048 348 K CA 1.677 57.742 56.287 -0.369 0.000 0.929 348 K CB -0.077 31.973 32.500 -0.750 0.000 0.713 348 K HN 0.075 nan 8.250 nan 0.000 0.439 349 K N 0.991 121.305 120.400 -0.143 0.000 2.487 349 K HA 0.058 4.393 4.320 0.025 0.000 0.192 349 K C -0.441 176.162 176.600 0.004 0.000 1.027 349 K CA 0.201 56.464 56.287 -0.040 0.000 1.054 349 K CB 0.194 32.692 32.500 -0.002 0.000 0.824 349 K HN 0.152 nan 8.250 nan 0.000 0.510 350 K N 1.102 121.494 120.400 -0.013 0.000 3.077 350 K HA -0.193 4.143 4.320 0.025 0.000 0.264 350 K C -0.247 176.410 176.600 0.095 0.000 1.008 350 K CA 0.551 56.857 56.287 0.033 0.000 0.740 350 K CB -2.426 30.096 32.500 0.038 0.000 1.273 350 K HN 0.270 nan 8.250 nan 0.000 0.477 351 L N 0.869 122.160 121.223 0.112 0.000 2.483 351 L HA 0.158 4.514 4.340 0.025 0.000 0.275 351 L C 1.184 178.245 176.870 0.320 0.000 1.220 351 L CA 0.360 55.336 54.840 0.228 0.000 0.833 351 L CB 0.053 42.255 42.059 0.237 0.000 1.102 351 L HN 0.374 nan 8.230 nan 0.000 0.490 352 R N 0.967 121.646 120.500 0.299 0.000 2.752 352 R HA 0.574 4.929 4.340 0.025 0.000 0.271 352 R C -3.033 172.970 176.300 -0.495 0.000 1.026 352 R CA -2.109 54.040 56.100 0.081 0.000 0.901 352 R CB 0.696 31.015 30.300 0.030 0.000 1.243 352 R HN 0.144 nan 8.270 nan 0.000 0.463 353 P HA -0.002 nan 4.420 nan 0.000 0.264 353 P C -0.223 176.818 177.300 -0.431 0.000 1.193 353 P CA -0.162 62.392 63.100 -0.911 0.000 0.763 353 P CB 0.945 32.309 31.700 -0.560 0.000 0.810 354 V N 3.142 122.907 119.914 -0.248 0.000 3.102 354 V HA 0.156 4.291 4.120 0.025 0.000 0.225 354 V C 0.526 176.591 176.094 -0.048 0.000 1.301 354 V CA 0.430 62.654 62.300 -0.126 0.000 1.308 354 V CB 0.846 32.729 31.823 0.100 0.000 1.129 354 V HN 0.352 nan 8.190 nan 0.000 0.502 355 V N 0.979 120.950 119.914 0.096 0.000 2.888 355 V HA 0.610 4.745 4.120 0.025 0.000 0.309 355 V C -1.048 175.168 176.094 0.203 0.000 1.114 355 V CA -0.707 61.667 62.300 0.124 0.000 0.940 355 V CB 2.188 34.106 31.823 0.159 0.000 1.021 355 V HN 0.462 nan 8.190 nan 0.000 0.426 356 R N 3.526 124.101 120.500 0.124 0.000 2.460 356 R HA 0.727 5.083 4.340 0.025 0.000 0.303 356 R C -0.444 175.969 176.300 0.188 0.000 0.968 356 R CA -0.047 56.135 56.100 0.136 0.000 0.889 356 R CB 1.686 31.995 30.300 0.015 0.000 1.123 356 R HN 0.914 nan 8.270 nan 0.000 0.455 357 S N 4.092 119.946 115.700 0.256 0.000 2.509 357 S HA 0.535 5.020 4.470 0.025 0.000 0.297 357 S C -0.750 173.977 174.600 0.212 0.000 1.118 357 S CA -0.739 57.626 58.200 0.275 0.000 1.074 357 S CB 1.233 64.664 63.200 0.385 0.000 1.038 357 S HN 0.529 nan 8.310 nan 0.000 0.498 358 F N 3.400 123.423 119.950 0.123 0.000 2.565 358 F HA 0.793 5.334 4.527 0.024 0.000 0.313 358 F C -1.490 174.421 175.800 0.184 0.000 1.091 358 F CA -0.935 57.085 58.000 0.034 0.000 0.915 358 F CB 1.513 40.604 39.000 0.151 0.000 1.208 358 F HN 0.852 nan 8.300 nan 0.000 0.453 359 Y N 1.810 121.356 120.300 -1.258 0.000 2.677 359 Y HA 0.471 5.036 4.550 0.024 0.000 0.334 359 Y C -1.860 173.410 175.900 -1.050 0.000 1.196 359 Y CA -1.603 55.878 58.100 -1.030 0.000 1.059 359 Y CB 0.723 38.933 38.460 -0.417 0.000 1.315 359 Y HN 0.508 nan 8.280 nan 0.000 0.455 360 N N 2.147 120.545 118.700 -0.505 0.000 2.438 360 N HA 0.383 5.139 4.740 0.025 0.000 0.282 360 N C -1.312 174.162 175.510 -0.060 0.000 1.037 360 N CA -0.708 52.162 53.050 -0.299 0.000 0.942 360 N CB 2.155 40.507 38.487 -0.225 0.000 1.136 360 N HN 0.747 nan 8.380 nan 0.000 0.481 361 R N 0.845 121.325 120.500 -0.033 0.000 2.494 361 R HA 0.384 4.739 4.340 0.025 0.000 0.305 361 R C -1.023 175.264 176.300 -0.021 0.000 0.959 361 R CA -0.394 55.745 56.100 0.065 0.000 0.864 361 R CB 0.913 31.314 30.300 0.170 0.000 1.159 361 R HN 0.334 nan 8.270 nan 0.000 0.446 362 T N 2.894 117.428 114.554 -0.034 0.000 2.767 362 T HA 0.517 4.882 4.350 0.025 0.000 0.284 362 T C -0.669 173.937 174.700 -0.157 0.000 0.973 362 T CA -0.493 61.507 62.100 -0.167 0.000 0.996 362 T CB 1.542 70.268 68.868 -0.236 0.000 0.927 362 T HN 0.660 nan 8.240 nan 0.000 0.456 363 A N 3.601 126.289 122.820 -0.220 0.000 2.256 363 A HA 0.707 5.043 4.320 0.025 0.000 0.317 363 A C -0.681 176.758 177.584 -0.241 0.000 1.318 363 A CA -0.628 51.349 52.037 -0.102 0.000 0.894 363 A CB -0.128 18.884 19.000 0.019 0.000 1.165 363 A HN 0.760 nan 8.150 nan 0.000 0.525 364 F N 1.371 121.350 119.950 0.048 0.000 2.405 364 F HA 0.595 5.147 4.527 0.042 0.000 0.355 364 F C 0.636 176.476 175.800 0.067 0.000 1.121 364 F CA 0.351 58.382 58.000 0.052 0.000 1.112 364 F CB 1.360 40.405 39.000 0.076 0.000 1.126 364 F HN 0.654 nan 8.300 nan 0.000 0.481 365 Q N 2.733 122.645 119.800 0.186 0.000 2.507 365 Q HA 0.531 4.886 4.340 0.025 0.000 0.248 365 Q C -1.671 174.379 176.000 0.083 0.000 0.941 365 Q CA -0.498 55.382 55.803 0.128 0.000 1.003 365 Q CB 1.686 30.472 28.738 0.080 0.000 1.517 365 Q HN 0.760 nan 8.270 nan 0.000 0.443 366 L N 3.250 124.528 121.223 0.091 0.000 2.282 366 L HA 0.639 4.994 4.340 0.025 0.000 0.287 366 L C -2.247 174.649 176.870 0.044 0.000 1.075 366 L CA -1.512 53.364 54.840 0.061 0.000 0.839 366 L CB -0.519 41.583 42.059 0.072 0.000 1.219 366 L HN 0.458 nan 8.230 nan 0.000 0.434 367 P HA 0.312 nan 4.420 nan 0.000 0.265 367 P C 1.221 178.534 177.300 0.020 0.000 1.187 367 P CA 1.735 64.844 63.100 0.015 0.000 0.766 367 P CB 0.812 32.510 31.700 -0.004 0.000 0.820 368 G N 0.988 109.801 108.800 0.022 0.000 2.148 368 G HA2 -0.214 3.762 3.960 0.025 0.000 0.254 368 G HA3 -0.214 3.762 3.960 0.025 0.000 0.254 368 G C -0.120 174.798 174.900 0.029 0.000 0.981 368 G CA 0.296 45.410 45.100 0.023 0.000 0.670 368 G HN 0.708 nan 8.290 nan 0.000 0.528 369 D N -0.688 119.734 120.400 0.037 0.000 2.328 369 D HA 0.604 5.260 4.640 0.025 0.000 0.243 369 D C 0.642 176.974 176.300 0.053 0.000 1.324 369 D CA 0.339 54.366 54.000 0.045 0.000 0.966 369 D CB 0.419 41.252 40.800 0.055 0.000 1.324 369 D HN 0.504 nan 8.370 nan 0.000 0.549 370 A N 2.592 125.439 122.820 0.044 0.000 2.379 370 A HA 0.328 4.663 4.320 0.025 0.000 0.236 370 A C 2.099 179.708 177.584 0.041 0.000 1.272 370 A CA 0.615 52.680 52.037 0.045 0.000 0.886 370 A CB -0.278 18.744 19.000 0.036 0.000 0.962 370 A HN 0.498 nan 8.150 nan 0.000 0.504 371 R N -0.492 120.034 120.500 0.042 0.000 2.159 371 R HA 0.145 4.500 4.340 0.025 0.000 0.237 371 R C 0.901 177.216 176.300 0.024 0.000 1.131 371 R CA 1.839 57.957 56.100 0.030 0.000 0.982 371 R CB -1.139 29.182 30.300 0.035 0.000 0.868 371 R HN 0.941 nan 8.270 nan 0.000 0.453 372 V N 0.672 120.618 119.914 0.054 0.000 2.711 372 V HA 0.623 4.758 4.120 0.025 0.000 0.304 372 V C -1.699 174.455 176.094 0.101 0.000 1.097 372 V CA -0.983 61.349 62.300 0.055 0.000 0.906 372 V CB 1.961 33.825 31.823 0.068 0.000 1.015 372 V HN 0.583 nan 8.190 nan 0.000 0.427 373 R N 6.568 127.121 120.500 0.087 0.000 2.538 373 R HA 0.692 5.047 4.340 0.025 0.000 0.292 373 R C -1.431 174.946 176.300 0.129 0.000 1.008 373 R CA -0.615 55.557 56.100 0.119 0.000 0.896 373 R CB 2.509 32.865 30.300 0.093 0.000 1.187 373 R HN 0.655 nan 8.270 nan 0.000 0.440 374 I N 1.748 122.435 120.570 0.195 0.000 2.545 374 I HA 0.338 4.524 4.170 0.025 0.000 0.292 374 I C -0.292 175.987 176.117 0.271 0.000 1.040 374 I CA -0.677 60.747 61.300 0.206 0.000 1.068 374 I CB 2.409 40.529 38.000 0.201 0.000 1.251 374 I HN 0.641 nan 8.210 nan 0.000 0.424 375 S N 6.342 122.165 115.700 0.205 0.000 2.521 375 S HA 0.738 5.223 4.470 0.025 0.000 0.295 375 S C -1.065 173.637 174.600 0.168 0.000 1.098 375 S CA -0.756 57.558 58.200 0.191 0.000 0.999 375 S CB 2.305 65.580 63.200 0.125 0.000 1.034 375 S HN 0.445 nan 8.310 nan 0.000 0.483 376 L N 2.249 123.583 121.223 0.185 0.000 2.333 376 L HA 0.668 5.024 4.340 0.025 0.000 0.280 376 L C -1.656 175.248 176.870 0.057 0.000 1.004 376 L CA -0.162 54.756 54.840 0.130 0.000 0.820 376 L CB 1.372 43.552 42.059 0.201 0.000 1.247 376 L HN 0.708 nan 8.230 nan 0.000 0.416 377 D N 3.319 123.710 120.400 -0.013 0.000 2.344 377 D HA 0.584 5.239 4.640 0.025 0.000 0.239 377 D C -0.270 175.991 176.300 -0.064 0.000 1.064 377 D CA -0.028 53.929 54.000 -0.071 0.000 0.829 377 D CB 1.898 42.487 40.800 -0.352 0.000 1.129 377 D HN 0.659 nan 8.370 nan 0.000 0.506 378 T N -1.818 112.699 114.554 -0.062 0.000 2.926 378 T HA 0.484 4.850 4.350 0.025 0.000 0.289 378 T C 0.248 174.833 174.700 -0.191 0.000 1.054 378 T CA -0.712 61.327 62.100 -0.101 0.000 1.015 378 T CB 1.923 70.723 68.868 -0.114 0.000 1.167 378 T HN 0.200 nan 8.240 nan 0.000 0.526 379 E N -1.282 118.752 120.200 -0.277 0.000 2.883 379 E HA -0.157 4.208 4.350 0.025 0.000 0.271 379 E C -0.231 176.374 176.600 0.008 0.000 1.049 379 E CA 0.403 56.501 56.400 -0.503 0.000 0.817 379 E CB -2.009 27.038 29.700 -1.087 0.000 1.407 379 E HN 0.647 nan 8.360 nan 0.000 0.434 380 L N 0.879 122.161 121.223 0.097 0.000 2.584 380 L HA 0.178 4.533 4.340 0.025 0.000 0.272 380 L C -0.197 176.892 176.870 0.366 0.000 1.195 380 L CA 1.257 56.208 54.840 0.185 0.000 0.920 380 L CB 0.399 42.473 42.059 0.025 0.000 1.173 380 L HN 0.107 nan 8.230 nan 0.000 0.489 381 T N 5.764 120.584 114.554 0.444 0.000 2.912 381 T HA 0.647 5.012 4.350 0.025 0.000 0.299 381 T C -0.641 174.247 174.700 0.314 0.000 1.052 381 T CA -0.585 61.791 62.100 0.459 0.000 0.996 381 T CB 1.573 70.852 68.868 0.684 0.000 1.070 381 T HN 0.463 nan 8.240 nan 0.000 0.465 382 M N 2.416 122.156 119.600 0.233 0.000 2.311 382 M HA 0.680 5.175 4.480 0.025 0.000 0.325 382 M C -0.892 175.450 176.300 0.070 0.000 1.061 382 M CA -0.620 54.776 55.300 0.160 0.000 0.957 382 M CB 2.048 34.752 32.600 0.173 0.000 1.646 382 M HN 0.306 nan 8.290 nan 0.000 0.434 383 V N 2.567 122.487 119.914 0.009 0.000 2.656 383 V HA 0.537 4.673 4.120 0.025 0.000 0.307 383 V C -0.081 175.975 176.094 -0.064 0.000 1.051 383 V CA -1.053 61.204 62.300 -0.072 0.000 0.893 383 V CB 2.231 33.937 31.823 -0.195 0.000 0.999 383 V HN 0.731 nan 8.190 nan 0.000 0.426 384 R N 2.721 123.171 120.500 -0.083 0.000 2.489 384 R HA 0.208 4.563 4.340 0.025 0.000 0.287 384 R C 0.258 176.471 176.300 -0.145 0.000 1.053 384 R CA 0.023 56.059 56.100 -0.107 0.000 1.036 384 R CB 0.666 30.900 30.300 -0.111 0.000 0.966 384 R HN 0.689 nan 8.270 nan 0.000 0.432 385 E N 1.440 121.535 120.200 -0.174 0.000 2.641 385 E HA -0.014 4.351 4.350 0.025 0.000 0.224 385 E C -0.190 176.227 176.600 -0.304 0.000 0.951 385 E CA 0.090 56.361 56.400 -0.215 0.000 1.102 385 E CB 0.542 30.130 29.700 -0.187 0.000 1.091 385 E HN 0.672 nan 8.360 nan 0.000 0.507 386 D N 1.379 121.546 120.400 -0.390 0.000 2.383 386 D HA 0.007 4.662 4.640 0.025 0.000 0.248 386 D C 0.476 176.454 176.300 -0.538 0.000 1.170 386 D CA -0.305 53.293 54.000 -0.671 0.000 0.977 386 D CB 0.743 40.846 40.800 -1.162 0.000 1.120 386 D HN -0.144 nan 8.370 nan 0.000 0.481 387 N N -0.195 118.154 118.700 -0.585 0.000 2.401 387 N HA 0.016 4.771 4.740 0.025 0.000 0.264 387 N C -0.034 175.426 175.510 -0.083 0.000 1.238 387 N CA -0.534 52.355 53.050 -0.268 0.000 0.889 387 N CB -0.387 38.008 38.487 -0.153 0.000 1.196 387 N HN 0.210 nan 8.380 nan 0.000 0.511 388 F N 1.419 121.340 119.950 -0.048 0.000 2.407 388 F HA 0.053 4.596 4.527 0.026 0.000 0.299 388 F C 1.212 176.991 175.800 -0.035 0.000 1.097 388 F CA 0.264 58.241 58.000 -0.038 0.000 1.422 388 F CB -0.273 38.701 39.000 -0.044 0.000 1.067 388 F HN 0.187 nan 8.300 nan 0.000 0.539 389 D N -1.695 118.774 120.400 0.115 0.000 2.388 389 D HA 0.255 4.911 4.640 0.025 0.000 0.221 389 D C 1.861 178.177 176.300 0.027 0.000 1.133 389 D CA 0.552 54.586 54.000 0.056 0.000 0.831 389 D CB -0.171 40.644 40.800 0.024 0.000 0.962 389 D HN 0.297 nan 8.370 nan 0.000 0.502 390 G N -0.447 108.371 108.800 0.030 0.000 2.225 390 G HA2 -0.282 3.693 3.960 0.025 0.000 0.254 390 G HA3 -0.282 3.693 3.960 0.025 0.000 0.254 390 G C 0.204 175.095 174.900 -0.015 0.000 0.988 390 G CA 0.174 45.281 45.100 0.012 0.000 0.625 390 G HN 0.390 nan 8.290 nan 0.000 0.527 391 V N 2.077 121.969 119.914 -0.037 0.000 2.427 391 V HA 0.343 4.478 4.120 0.025 0.000 0.268 391 V C 0.531 176.556 176.094 -0.115 0.000 1.046 391 V CA 0.034 62.296 62.300 -0.064 0.000 0.970 391 V CB 1.556 33.337 31.823 -0.070 0.000 1.001 391 V HN 0.321 nan 8.190 nan 0.000 0.476 392 D N 4.845 125.173 120.400 -0.120 0.000 2.600 392 D HA 0.095 4.750 4.640 0.025 0.000 0.226 392 D C 1.519 177.576 176.300 -0.404 0.000 1.119 392 D CA 0.078 53.969 54.000 -0.182 0.000 1.051 392 D CB 0.115 40.869 40.800 -0.076 0.000 1.106 392 D HN 0.436 nan 8.370 nan 0.000 0.491 393 R N -0.264 120.029 120.500 -0.346 0.000 2.127 393 R HA -0.116 4.239 4.340 0.025 0.000 0.238 393 R C 1.905 177.922 176.300 -0.472 0.000 1.134 393 R CA 1.756 57.624 56.100 -0.386 0.000 0.975 393 R CB -0.098 30.042 30.300 -0.266 0.000 0.865 393 R HN 0.359 nan 8.270 nan 0.000 0.447 394 T N -3.603 110.724 114.554 -0.380 0.000 3.060 394 T HA 0.016 4.382 4.350 0.025 0.000 0.249 394 T C 0.167 174.768 174.700 -0.164 0.000 1.079 394 T CA -0.196 61.747 62.100 -0.262 0.000 1.013 394 T CB 0.138 68.896 68.868 -0.183 0.000 0.975 394 T HN 0.293 nan 8.240 nan 0.000 0.518 395 H N 2.345 121.375 119.070 -0.068 0.000 2.820 395 H HA -0.131 4.440 4.556 0.025 0.000 0.295 395 H C 0.649 175.960 175.328 -0.028 0.000 1.187 395 H CA 1.180 57.200 56.048 -0.046 0.000 1.144 395 H CB -2.048 27.684 29.762 -0.050 0.000 1.354 395 H HN 0.633 nan 8.280 nan 0.000 0.395 396 K N -2.638 117.783 120.400 0.035 0.000 3.500 396 K HA -0.226 4.110 4.320 0.025 0.000 0.313 396 K C 0.464 177.110 176.600 0.077 0.000 1.338 396 K CA 1.133 57.450 56.287 0.050 0.000 0.963 396 K CB -0.980 31.557 32.500 0.061 0.000 1.267 396 K HN 0.413 nan 8.250 nan 0.000 0.448 397 N N 0.661 119.392 118.700 0.051 0.000 2.408 397 N HA 0.124 4.880 4.740 0.025 0.000 0.260 397 N C 1.053 176.619 175.510 0.094 0.000 1.242 397 N CA -0.125 52.960 53.050 0.058 0.000 0.959 397 N CB 0.320 38.770 38.487 -0.060 0.000 1.201 397 N HN 0.303 nan 8.380 nan 0.000 0.511 398 W N 1.363 122.709 121.300 0.076 0.000 2.800 398 W HA 0.129 4.803 4.660 0.023 0.000 0.249 398 W C -0.444 176.129 176.519 0.090 0.000 1.294 398 W CA -0.190 57.248 57.345 0.156 0.000 1.402 398 W CB -0.531 29.083 29.460 0.257 0.000 1.126 398 W HN 0.431 nan 8.180 nan 0.000 0.652 399 R N 0.466 120.604 120.500 -0.605 0.000 2.740 399 R HA 0.554 4.909 4.340 0.025 0.000 0.273 399 R C -0.431 175.640 176.300 -0.381 0.000 0.998 399 R CA -1.088 54.681 56.100 -0.552 0.000 0.900 399 R CB 1.211 30.932 30.300 -0.965 0.000 1.223 399 R HN -0.211 nan 8.270 nan 0.000 0.466 400 R N 0.327 120.674 120.500 -0.253 0.000 2.756 400 R HA 0.058 4.414 4.340 0.025 0.000 0.264 400 R C 0.353 176.543 176.300 -0.183 0.000 1.026 400 R CA 0.937 56.921 56.100 -0.193 0.000 1.121 400 R CB 0.410 30.613 30.300 -0.162 0.000 0.999 400 R HN 0.902 nan 8.270 nan 0.000 0.449 401 T N -3.422 111.061 114.554 -0.118 0.000 3.091 401 T HA 0.019 4.384 4.350 0.025 0.000 0.277 401 T C 0.456 175.127 174.700 -0.049 0.000 0.996 401 T CA -0.297 61.742 62.100 -0.102 0.000 0.897 401 T CB 0.133 68.944 68.868 -0.095 0.000 1.109 401 T HN 0.662 nan 8.240 nan 0.000 0.534 402 D N 2.036 122.415 120.400 -0.035 0.000 2.349 402 D HA 0.156 4.811 4.640 0.025 0.000 0.214 402 D C 0.798 177.101 176.300 0.004 0.000 1.063 402 D CA -0.350 53.643 54.000 -0.012 0.000 0.847 402 D CB -0.046 40.751 40.800 -0.005 0.000 0.933 402 D HN 0.739 nan 8.370 nan 0.000 0.513 403 I N -4.357 116.216 120.570 0.005 0.000 2.934 403 I HA 0.811 4.996 4.170 0.025 0.000 0.306 403 I C 0.207 176.385 176.117 0.102 0.000 1.110 403 I CA -1.281 60.068 61.300 0.081 0.000 1.019 403 I CB 2.364 40.384 38.000 0.033 0.000 1.227 403 I HN -0.169 nan 8.210 nan 0.000 0.434 404 G N 1.758 110.674 108.800 0.193 0.000 3.069 404 G HA2 0.400 4.375 3.960 0.025 0.000 0.205 404 G HA3 0.400 4.375 3.960 0.025 0.000 0.205 404 G C 0.329 175.410 174.900 0.301 0.000 1.771 404 G CA 0.364 45.585 45.100 0.202 0.000 0.739 404 G HN 0.954 nan 8.290 nan 0.000 0.784 405 V N -0.204 119.828 119.914 0.195 0.000 3.085 405 V HA 0.274 4.410 4.120 0.025 0.000 0.345 405 V C -0.317 175.642 176.094 -0.225 0.000 1.397 405 V CA 0.233 62.568 62.300 0.059 0.000 1.165 405 V CB 0.188 32.144 31.823 0.221 0.000 1.153 405 V HN 0.418 nan 8.190 nan 0.000 0.495 406 D N -0.343 119.903 120.400 -0.256 0.000 2.801 406 D HA 0.011 4.667 4.640 0.025 0.000 0.232 406 D C 0.102 175.827 176.300 -0.957 0.000 1.128 406 D CA -0.683 53.084 54.000 -0.389 0.000 1.003 406 D CB -0.324 40.369 40.800 -0.178 0.000 1.110 406 D HN 0.671 nan 8.370 nan 0.000 0.477 407 W N 2.538 123.000 121.300 -1.397 0.000 2.293 407 W HA 0.115 4.793 4.660 0.029 0.000 0.342 407 W C -1.503 174.663 176.519 -0.588 0.000 1.274 407 W CA -1.191 55.372 57.345 -1.302 0.000 1.290 407 W CB 0.769 29.897 29.460 -0.552 0.000 1.176 407 W HN 0.161 nan 8.180 nan 0.000 0.570 408 P HA 0.146 nan 4.420 nan 0.000 0.261 408 P C -0.780 176.120 177.300 -0.665 0.000 1.352 408 P CA -0.083 62.051 63.100 -1.609 0.000 0.891 408 P CB -0.203 30.562 31.700 -1.559 0.000 1.383 409 F N -0.793 118.950 119.950 -0.346 0.000 3.030 409 F HA -0.209 4.334 4.527 0.025 0.000 0.309 409 F C 1.237 176.927 175.800 -0.183 0.000 0.941 409 F CA 0.258 58.130 58.000 -0.213 0.000 1.082 409 F CB -2.704 36.190 39.000 -0.176 0.000 1.113 409 F HN -0.022 nan 8.300 nan 0.000 0.716 410 K N 0.579 120.927 120.400 -0.086 0.000 2.360 410 K HA -0.204 4.131 4.320 0.025 0.000 0.201 410 K C 2.134 178.716 176.600 -0.030 0.000 1.046 410 K CA 1.375 57.617 56.287 -0.076 0.000 0.945 410 K CB -0.133 32.304 32.500 -0.105 0.000 0.750 410 K HN 0.681 nan 8.250 nan 0.000 0.464 411 Q N 0.954 120.752 119.800 -0.003 0.000 2.436 411 Q HA -0.057 4.298 4.340 0.025 0.000 0.209 411 Q C 0.349 176.347 176.000 -0.002 0.000 0.965 411 Q CA 0.580 56.382 55.803 -0.002 0.000 0.910 411 Q CB -0.186 28.556 28.738 0.006 0.000 0.980 411 Q HN 0.317 nan 8.270 nan 0.000 0.491 412 L N 2.880 124.106 121.223 0.004 0.000 2.380 412 L HA 0.161 4.516 4.340 0.025 0.000 0.273 412 L C 0.035 176.891 176.870 -0.023 0.000 1.138 412 L CA -0.613 54.216 54.840 -0.018 0.000 0.832 412 L CB 0.510 42.553 42.059 -0.028 0.000 1.124 412 L HN -0.035 nan 8.230 nan 0.000 0.454 413 D N 1.700 122.082 120.400 -0.030 0.000 2.506 413 D HA -0.112 4.543 4.640 0.025 0.000 0.234 413 D C 0.721 177.005 176.300 -0.027 0.000 1.143 413 D CA 0.265 54.249 54.000 -0.028 0.000 0.871 413 D CB 0.812 41.594 40.800 -0.031 0.000 1.190 413 D HN 0.569 nan 8.370 nan 0.000 0.459 414 D N 1.567 121.954 120.400 -0.022 0.000 2.158 414 D HA -0.223 4.432 4.640 0.025 0.000 0.197 414 D C 1.730 178.019 176.300 -0.018 0.000 0.995 414 D CA 1.785 55.774 54.000 -0.019 0.000 0.846 414 D CB 0.155 40.945 40.800 -0.017 0.000 0.941 414 D HN 0.520 nan 8.370 nan 0.000 0.456 415 K N -0.762 119.625 120.400 -0.022 0.000 2.365 415 K HA -0.062 4.274 4.320 0.025 0.000 0.199 415 K C 0.687 177.268 176.600 -0.032 0.000 1.045 415 K CA 1.160 57.432 56.287 -0.024 0.000 0.962 415 K CB 0.193 32.677 32.500 -0.025 0.000 0.759 415 K HN 0.001 nan 8.250 nan 0.000 0.469 416 D N 0.602 120.979 120.400 -0.039 0.000 2.339 416 D HA 0.210 4.865 4.640 0.025 0.000 0.217 416 D C -0.321 175.950 176.300 -0.049 0.000 1.050 416 D CA 0.247 54.214 54.000 -0.054 0.000 0.856 416 D CB 0.426 41.183 40.800 -0.072 0.000 0.922 416 D HN 0.310 nan 8.370 nan 0.000 0.518 417 I N -0.028 120.528 120.570 -0.024 0.000 2.656 417 I HA 0.308 4.494 4.170 0.025 0.000 0.292 417 I C -1.665 174.477 176.117 0.041 0.000 1.144 417 I CA -0.941 60.359 61.300 0.001 0.000 1.038 417 I CB 1.900 39.898 38.000 -0.003 0.000 1.244 417 I HN -0.156 nan 8.210 nan 0.000 0.420 418 C N 7.743 127.097 119.300 0.090 0.000 2.301 418 C HA 0.582 5.057 4.460 0.025 0.000 0.323 418 C C -0.257 174.857 174.990 0.208 0.000 1.265 418 C CA -0.521 58.582 59.018 0.141 0.000 1.503 418 C CB 0.394 28.246 27.740 0.187 0.000 2.195 418 C HN 0.835 nan 8.230 nan 0.000 0.477 419 R N 4.474 125.081 120.500 0.178 0.000 2.198 419 R HA 0.325 4.680 4.340 0.025 0.000 0.339 419 R C -0.754 175.660 176.300 0.190 0.000 1.020 419 R CA -0.331 55.911 56.100 0.237 0.000 0.864 419 R CB 0.812 31.219 30.300 0.180 0.000 1.105 419 R HN 0.724 nan 8.270 nan 0.000 0.463 420 F N 5.222 125.204 119.950 0.053 0.000 2.495 420 F HA 0.198 4.740 4.527 0.025 0.000 0.365 420 F C -1.330 174.329 175.800 -0.235 0.000 1.090 420 F CA -2.083 55.831 58.000 -0.144 0.000 1.235 420 F CB 1.130 40.019 39.000 -0.185 0.000 1.119 420 F HN 0.439 nan 8.300 nan 0.000 0.562 421 P HA -0.079 nan 4.420 nan 0.000 0.222 421 P C -1.105 175.838 177.300 -0.595 0.000 1.153 421 P CA 1.306 63.936 63.100 -0.783 0.000 0.798 421 P CB 0.083 31.061 31.700 -1.203 0.000 0.796 422 Y N -0.663 119.306 120.300 -0.552 0.000 2.567 422 Y HA 0.659 5.223 4.550 0.024 0.000 0.333 422 Y C 0.758 176.622 175.900 -0.060 0.000 1.106 422 Y CA -2.824 55.091 58.100 -0.308 0.000 1.157 422 Y CB 0.080 38.300 38.460 -0.400 0.000 1.277 422 Y HN -0.211 nan 8.280 nan 0.000 0.490 423 A N 0.807 123.705 122.820 0.130 0.000 2.322 423 A HA 0.663 4.998 4.320 0.025 0.000 0.269 423 A C -0.913 176.713 177.584 0.070 0.000 1.094 423 A CA -0.528 51.550 52.037 0.068 0.000 0.807 423 A CB 0.258 19.284 19.000 0.043 0.000 1.047 423 A HN 0.515 nan 8.150 nan 0.000 0.487 424 V N 2.261 122.172 119.914 -0.005 0.000 2.417 424 V HA 0.393 4.528 4.120 0.025 0.000 0.291 424 V C -0.526 175.586 176.094 0.030 0.000 1.024 424 V CA -0.432 61.867 62.300 -0.002 0.000 0.861 424 V CB 1.117 32.864 31.823 -0.126 0.000 0.985 424 V HN 0.783 nan 8.190 nan 0.000 0.436 425 L N 5.238 126.525 121.223 0.107 0.000 2.282 425 L HA 0.636 4.991 4.340 0.025 0.000 0.288 425 L C -0.201 176.784 176.870 0.191 0.000 1.033 425 L CA 0.368 55.287 54.840 0.132 0.000 0.807 425 L CB 1.292 43.421 42.059 0.117 0.000 1.209 425 L HN 0.702 nan 8.230 nan 0.000 0.423 426 E N 4.175 124.459 120.200 0.139 0.000 2.210 426 E HA 0.567 4.932 4.350 0.025 0.000 0.266 426 E C -1.397 175.283 176.600 0.134 0.000 0.883 426 E CA -0.889 55.590 56.400 0.132 0.000 0.761 426 E CB 2.545 32.289 29.700 0.073 0.000 1.156 426 E HN 0.423 nan 8.360 nan 0.000 0.412 427 V N 3.235 123.237 119.914 0.146 0.000 2.409 427 V HA 0.306 4.441 4.120 0.025 0.000 0.291 427 V C -0.639 175.490 176.094 0.059 0.000 1.020 427 V CA -0.907 61.449 62.300 0.094 0.000 0.848 427 V CB 1.395 33.272 31.823 0.091 0.000 0.990 427 V HN 0.554 nan 8.190 nan 0.000 0.430 428 K N 5.406 125.833 120.400 0.045 0.000 2.389 428 K HA 0.641 4.976 4.320 0.025 0.000 0.261 428 K C -0.957 175.651 176.600 0.013 0.000 1.014 428 K CA -0.055 56.251 56.287 0.032 0.000 0.920 428 K CB 1.249 33.776 32.500 0.044 0.000 1.149 428 K HN 0.554 nan 8.250 nan 0.000 0.444 429 L N 2.645 123.866 121.223 -0.004 0.000 2.322 429 L HA 0.430 4.785 4.340 0.025 0.000 0.279 429 L C -0.050 176.814 176.870 -0.010 0.000 1.036 429 L CA -0.672 54.154 54.840 -0.023 0.000 0.807 429 L CB 1.549 43.579 42.059 -0.049 0.000 1.226 429 L HN 0.462 nan 8.230 nan 0.000 0.433 430 Q N 2.126 121.921 119.800 -0.008 0.000 2.674 430 Q HA 0.266 4.621 4.340 0.025 0.000 0.249 430 Q C -1.110 174.886 176.000 -0.008 0.000 1.011 430 Q CA -0.350 55.451 55.803 -0.003 0.000 0.734 430 Q CB 1.690 30.433 28.738 0.008 0.000 1.201 430 Q HN 0.563 nan 8.270 nan 0.000 0.498 431 T N 1.659 116.204 114.554 -0.016 0.000 2.780 431 T HA 0.255 4.620 4.350 0.025 0.000 0.294 431 T C 0.433 175.127 174.700 -0.010 0.000 0.949 431 T CA -0.334 61.755 62.100 -0.019 0.000 1.074 431 T CB 1.039 69.888 68.868 -0.031 0.000 0.910 431 T HN 0.600 nan 8.240 nan 0.000 0.501 432 Q N 2.009 121.805 119.800 -0.006 0.000 2.263 432 Q HA 0.540 4.895 4.340 0.025 0.000 0.270 432 Q C 0.468 176.465 176.000 -0.005 0.000 1.104 432 Q CA -0.360 55.441 55.803 -0.002 0.000 0.909 432 Q CB -1.180 27.559 28.738 0.002 0.000 1.214 432 Q HN 1.023 nan 8.270 nan 0.000 0.400 433 L N 1.934 123.154 121.223 -0.005 0.000 2.543 433 L HA 0.583 4.939 4.340 0.025 0.000 0.285 433 L C 1.256 178.124 176.870 -0.004 0.000 1.236 433 L CA 0.498 55.335 54.840 -0.005 0.000 0.871 433 L CB 0.316 42.372 42.059 -0.005 0.000 1.121 433 L HN 1.190 nan 8.230 nan 0.000 0.501 434 G N 2.101 110.899 108.800 -0.004 0.000 4.637 434 G HA2 0.440 4.415 3.960 0.025 0.000 0.308 434 G HA3 0.440 4.415 3.960 0.025 0.000 0.308 434 G C 0.327 175.222 174.900 -0.009 0.000 1.377 434 G CA -0.144 44.952 45.100 -0.007 0.000 1.176 434 G HN 0.873 nan 8.290 nan 0.000 0.601 435 Q N -0.289 119.505 119.800 -0.010 0.000 2.237 435 Q HA 0.575 4.930 4.340 0.025 0.000 0.219 435 Q C 0.410 176.397 176.000 -0.021 0.000 0.999 435 Q CA -0.188 55.608 55.803 -0.013 0.000 0.959 435 Q CB 0.938 29.669 28.738 -0.010 0.000 1.173 435 Q HN 0.473 nan 8.270 nan 0.000 0.527 436 E N 0.792 120.976 120.200 -0.027 0.000 2.250 436 E HA 0.415 4.781 4.350 0.025 0.000 0.265 436 E C -2.558 174.007 176.600 -0.058 0.000 1.033 436 E CA -1.923 54.453 56.400 -0.040 0.000 0.888 436 E CB -0.173 29.504 29.700 -0.040 0.000 1.151 436 E HN 0.349 nan 8.360 nan 0.000 0.412 437 P HA 0.212 nan 4.420 nan 0.000 0.270 437 P C -2.364 174.840 177.300 -0.160 0.000 1.223 437 P CA -0.906 62.115 63.100 -0.131 0.000 0.785 437 P CB -0.218 31.384 31.700 -0.163 0.000 0.923 438 P HA -0.089 nan 4.420 nan 0.000 0.265 438 P C 1.164 178.306 177.300 -0.264 0.000 1.187 438 P CA 0.286 63.256 63.100 -0.216 0.000 0.766 438 P CB 0.322 31.830 31.700 -0.321 0.000 0.820 439 E N 4.482 124.624 120.200 -0.096 0.000 2.118 439 E HA -0.215 4.150 4.350 0.025 0.000 0.195 439 E C 1.675 178.237 176.600 -0.063 0.000 0.992 439 E CA 1.755 58.124 56.400 -0.051 0.000 0.804 439 E CB -1.027 28.695 29.700 0.036 0.000 0.741 439 E HN 0.720 nan 8.360 nan 0.000 0.458 440 W N 1.818 123.030 121.300 -0.147 0.000 2.436 440 W HA 0.014 4.690 4.660 0.026 0.000 0.284 440 W C 1.746 178.135 176.519 -0.216 0.000 1.225 440 W CA 0.720 57.937 57.345 -0.214 0.000 1.271 440 W CB -0.901 28.259 29.460 -0.500 0.000 1.114 440 W HN -0.129 nan 8.180 nan 0.000 0.559 441 V N 2.493 121.705 119.914 -1.169 0.000 2.270 441 V HA -0.257 3.878 4.120 0.025 0.000 0.245 441 V C 2.904 178.711 176.094 -0.477 0.000 1.043 441 V CA 2.265 63.934 62.300 -1.052 0.000 1.014 441 V CB -0.983 30.185 31.823 -1.091 0.000 0.645 441 V HN 0.076 nan 8.190 nan 0.000 0.447 442 R N 0.010 120.302 120.500 -0.347 0.000 2.081 442 R HA -0.164 4.191 4.340 0.025 0.000 0.235 442 R C 2.558 178.774 176.300 -0.141 0.000 1.131 442 R CA 1.790 57.772 56.100 -0.198 0.000 0.960 442 R CB -0.500 29.714 30.300 -0.143 0.000 0.856 442 R HN 0.730 nan 8.270 nan 0.000 0.436 443 E N 1.316 121.448 120.200 -0.114 0.000 2.077 443 E HA -0.168 4.197 4.350 0.025 0.000 0.193 443 E C 1.784 178.346 176.600 -0.064 0.000 0.989 443 E CA 1.367 57.736 56.400 -0.052 0.000 0.800 443 E CB -0.685 29.016 29.700 0.001 0.000 0.746 443 E HN 0.196 nan 8.360 nan 0.000 0.452 444 L N 1.130 122.295 121.223 -0.096 0.000 1.955 444 L HA -0.139 4.217 4.340 0.025 0.000 0.213 444 L C 2.943 179.689 176.870 -0.207 0.000 1.072 444 L CA 2.913 57.681 54.840 -0.121 0.000 0.755 444 L CB -0.849 41.138 42.059 -0.120 0.000 0.888 444 L HN 0.424 nan 8.230 nan 0.000 0.432 445 V N -1.714 118.032 119.914 -0.280 0.000 2.380 445 V HA -0.147 3.988 4.120 0.025 0.000 0.251 445 V C 2.299 178.288 176.094 -0.175 0.000 1.063 445 V CA 1.896 63.974 62.300 -0.369 0.000 1.055 445 V CB -2.224 29.440 31.823 -0.265 0.000 0.657 445 V HN 0.517 nan 8.190 nan 0.000 0.455 446 G N 0.578 109.318 108.800 -0.099 0.000 2.712 446 G HA2 0.037 4.012 3.960 0.025 0.000 0.212 446 G HA3 0.037 4.012 3.960 0.025 0.000 0.212 446 G C 0.908 175.796 174.900 -0.020 0.000 1.142 446 G CA 0.675 45.752 45.100 -0.039 0.000 0.789 446 G HN 0.891 nan 8.290 nan 0.000 0.535 447 S N 0.273 115.949 115.700 -0.040 0.000 2.600 447 S HA 0.055 4.540 4.470 0.025 0.000 0.265 447 S C 1.630 176.238 174.600 0.014 0.000 1.325 447 S CA 0.275 58.487 58.200 0.019 0.000 1.002 447 S CB 0.562 63.758 63.200 -0.007 0.000 0.921 447 S HN 0.553 nan 8.310 nan 0.000 0.554 448 H N 1.243 120.289 119.070 -0.040 0.000 2.545 448 H HA 0.019 4.591 4.556 0.026 0.000 0.282 448 H C 1.321 176.625 175.328 -0.041 0.000 1.020 448 H CA 0.541 56.567 56.048 -0.037 0.000 1.243 448 H CB -0.529 29.213 29.762 -0.033 0.000 1.377 448 H HN 0.448 nan 8.280 nan 0.000 0.581 449 L N 1.558 122.441 121.223 -0.566 0.000 2.131 449 L HA -0.055 4.300 4.340 0.025 0.000 0.210 449 L C 1.174 177.914 176.870 -0.216 0.000 1.092 449 L CA 0.959 55.528 54.840 -0.452 0.000 0.759 449 L CB -0.381 41.464 42.059 -0.356 0.000 0.903 449 L HN 0.383 nan 8.230 nan 0.000 0.435 450 V N -3.418 116.397 119.914 -0.165 0.000 2.823 450 V HA 0.561 4.696 4.120 0.025 0.000 0.312 450 V C -0.472 175.623 176.094 0.001 0.000 1.072 450 V CA -0.918 61.329 62.300 -0.089 0.000 0.937 450 V CB 2.120 33.810 31.823 -0.221 0.000 1.013 450 V HN 0.203 nan 8.190 nan 0.000 0.430 451 E N 4.358 124.595 120.200 0.062 0.000 2.145 451 E HA 0.532 4.897 4.350 0.025 0.000 0.262 451 E C -2.788 173.814 176.600 0.002 0.000 0.883 451 E CA -2.365 54.051 56.400 0.027 0.000 0.748 451 E CB 2.107 31.791 29.700 -0.026 0.000 1.140 451 E HN 0.629 nan 8.360 nan 0.000 0.417 452 P HA -0.020 nan 4.420 nan 0.000 0.263 452 P C -1.021 176.056 177.300 -0.371 0.000 1.195 452 P CA -0.066 62.920 63.100 -0.191 0.000 0.762 452 P CB 0.742 32.390 31.700 -0.088 0.000 0.799 453 V N 7.151 126.741 119.914 -0.541 0.000 2.380 453 V HA 0.156 4.291 4.120 0.025 0.000 0.272 453 V C -1.552 174.346 176.094 -0.327 0.000 1.011 453 V CA -1.367 60.614 62.300 -0.531 0.000 0.826 453 V CB 1.325 32.519 31.823 -1.048 0.000 1.040 453 V HN 0.433 nan 8.190 nan 0.000 0.441 454 P HA -0.153 nan 4.420 nan 0.000 0.213 454 P C 0.930 178.202 177.300 -0.047 0.000 1.176 454 P CA 1.541 64.567 63.100 -0.124 0.000 0.919 454 P CB 0.214 31.884 31.700 -0.050 0.000 0.791 455 K N -1.828 118.615 120.400 0.071 0.000 2.446 455 K HA 0.127 4.462 4.320 0.025 0.000 0.203 455 K C 0.292 176.971 176.600 0.131 0.000 1.027 455 K CA -0.539 55.834 56.287 0.143 0.000 1.166 455 K CB -0.556 32.092 32.500 0.246 0.000 0.869 455 K HN 0.086 nan 8.250 nan 0.000 0.504 456 F N 2.094 121.870 119.950 -0.290 0.000 2.602 456 F HA -0.038 4.503 4.527 0.024 0.000 0.367 456 F C 0.293 175.910 175.800 -0.307 0.000 1.126 456 F CA 0.575 58.141 58.000 -0.723 0.000 1.321 456 F CB 0.689 39.277 39.000 -0.685 0.000 1.094 456 F HN -0.137 nan 8.300 nan 0.000 0.594 457 S N 5.306 120.253 115.700 -1.254 0.000 2.668 457 S HA 0.311 4.796 4.470 0.025 0.000 0.277 457 S C 0.284 174.373 174.600 -0.851 0.000 1.170 457 S CA -0.868 56.931 58.200 -0.667 0.000 0.994 457 S CB 1.259 64.376 63.200 -0.139 0.000 1.051 457 S HN 0.786 nan 8.310 nan 0.000 0.484 458 K N 2.597 122.645 120.400 -0.586 0.000 2.057 458 K HA -0.071 4.264 4.320 0.025 0.000 0.207 458 K C 1.501 178.005 176.600 -0.161 0.000 1.049 458 K CA 1.465 57.559 56.287 -0.323 0.000 0.931 458 K CB -0.311 32.137 32.500 -0.086 0.000 0.714 458 K HN 0.640 nan 8.250 nan 0.000 0.440 459 F N 2.312 121.978 119.950 -0.472 0.000 2.046 459 F HA -0.195 4.347 4.527 0.025 0.000 0.297 459 F C 1.910 177.584 175.800 -0.210 0.000 1.123 459 F CA 1.289 58.902 58.000 -0.646 0.000 1.199 459 F CB -0.528 37.916 39.000 -0.927 0.000 0.972 459 F HN -0.121 nan 8.300 nan 0.000 0.474 460 I N -0.526 119.867 120.570 -0.295 0.000 2.226 460 I HA -0.330 3.855 4.170 0.025 0.000 0.245 460 I C 2.506 178.633 176.117 0.017 0.000 1.100 460 I CA 1.796 62.972 61.300 -0.205 0.000 1.374 460 I CB -0.745 37.208 38.000 -0.078 0.000 1.057 460 I HN 0.246 nan 8.210 nan 0.000 0.413 461 H N 0.841 119.954 119.070 0.072 0.000 2.352 461 H HA -0.129 4.443 4.556 0.026 0.000 0.299 461 H C 2.207 177.586 175.328 0.085 0.000 1.097 461 H CA 1.940 58.131 56.048 0.239 0.000 1.311 461 H CB -0.414 29.500 29.762 0.253 0.000 1.377 461 H HN 0.257 nan 8.280 nan 0.000 0.504 462 G N -0.318 108.508 108.800 0.044 0.000 2.421 462 G HA2 -0.225 3.750 3.960 0.025 0.000 0.216 462 G HA3 -0.225 3.750 3.960 0.025 0.000 0.216 462 G C 1.841 176.663 174.900 -0.130 0.000 1.171 462 G CA 1.148 46.246 45.100 -0.002 0.000 0.775 462 G HN 0.377 nan 8.290 nan 0.000 0.543 463 V N 1.515 121.283 119.914 -0.243 0.000 2.343 463 V HA -0.118 4.018 4.120 0.025 0.000 0.247 463 V C 3.308 179.142 176.094 -0.433 0.000 1.051 463 V CA 2.065 64.123 62.300 -0.404 0.000 1.036 463 V CB -0.799 30.554 31.823 -0.782 0.000 0.654 463 V HN 0.474 nan 8.190 nan 0.000 0.451 464 A N -0.554 122.048 122.820 -0.365 0.000 1.930 464 A HA -0.166 4.169 4.320 0.025 0.000 0.217 464 A C 2.376 179.814 177.584 -0.242 0.000 1.175 464 A CA 2.277 54.134 52.037 -0.299 0.000 0.627 464 A CB -0.714 18.165 19.000 -0.201 0.000 0.815 464 A HN 0.509 nan 8.150 nan 0.000 0.443 465 T N 0.106 114.506 114.554 -0.258 0.000 2.809 465 T HA 0.054 4.419 4.350 0.025 0.000 0.260 465 T C 1.789 176.418 174.700 -0.120 0.000 1.039 465 T CA 1.267 63.252 62.100 -0.192 0.000 1.141 465 T CB -0.253 68.477 68.868 -0.229 0.000 0.869 465 T HN 0.331 nan 8.240 nan 0.000 0.437 466 L N 0.198 121.352 121.223 -0.115 0.000 2.179 466 L HA 0.219 4.574 4.340 0.025 0.000 0.208 466 L C 1.183 178.004 176.870 -0.082 0.000 1.096 466 L CA 0.850 55.644 54.840 -0.077 0.000 0.779 466 L CB -0.151 41.872 42.059 -0.060 0.000 0.922 466 L HN 0.178 nan 8.230 nan 0.000 0.443 467 L N 1.390 122.538 121.223 -0.124 0.000 3.073 467 L HA 0.132 4.487 4.340 0.025 0.000 0.242 467 L C 1.255 178.040 176.870 -0.140 0.000 1.317 467 L CA -0.355 54.419 54.840 -0.110 0.000 1.081 467 L CB -0.264 41.723 42.059 -0.120 0.000 1.456 467 L HN 0.289 nan 8.230 nan 0.000 0.525 468 N N -0.715 117.916 118.700 -0.115 0.000 2.223 468 N HA -0.214 4.541 4.740 0.025 0.000 0.185 468 N C 0.850 176.311 175.510 -0.082 0.000 1.016 468 N CA 1.267 54.251 53.050 -0.109 0.000 0.863 468 N CB 0.027 38.464 38.487 -0.084 0.000 0.983 468 N HN 0.297 nan 8.380 nan 0.000 0.429 469 D N 0.388 120.750 120.400 -0.063 0.000 2.317 469 D HA -0.046 4.610 4.640 0.025 0.000 0.211 469 D C 1.671 177.941 176.300 -0.050 0.000 0.966 469 D CA 0.575 54.547 54.000 -0.047 0.000 0.876 469 D CB 0.214 40.994 40.800 -0.033 0.000 0.927 469 D HN 0.525 nan 8.370 nan 0.000 0.519 470 K N 0.926 121.284 120.400 -0.070 0.000 2.202 470 K HA -0.001 4.334 4.320 0.025 0.000 0.201 470 K C 0.769 177.328 176.600 -0.067 0.000 1.051 470 K CA 0.140 56.379 56.287 -0.079 0.000 0.977 470 K CB 0.515 32.951 32.500 -0.106 0.000 0.792 470 K HN -0.021 nan 8.250 nan 0.000 0.469 471 V N 0.548 120.397 119.914 -0.108 0.000 2.775 471 V HA 0.152 4.287 4.120 0.025 0.000 0.299 471 V C -0.048 176.086 176.094 0.067 0.000 1.062 471 V CA -0.292 61.976 62.300 -0.053 0.000 1.063 471 V CB 1.477 33.156 31.823 -0.240 0.000 0.994 471 V HN 0.108 nan 8.190 nan 0.000 0.483 472 D N 1.587 122.127 120.400 0.234 0.000 2.407 472 D HA 0.206 4.861 4.640 0.025 0.000 0.208 472 D C 0.308 176.681 176.300 0.121 0.000 1.083 472 D CA 0.472 54.549 54.000 0.128 0.000 0.844 472 D CB 0.892 41.730 40.800 0.062 0.000 0.967 472 D HN 0.668 nan 8.370 nan 0.000 0.506 473 S N 0.029 115.863 115.700 0.224 0.000 2.549 473 S HA 0.622 5.107 4.470 0.025 0.000 0.280 473 S C -0.402 174.186 174.600 -0.019 0.000 1.109 473 S CA -0.615 57.632 58.200 0.078 0.000 0.905 473 S CB 2.396 65.669 63.200 0.121 0.000 1.081 473 S HN -0.035 nan 8.310 nan 0.000 0.477 474 I N 3.155 123.593 120.570 -0.220 0.000 2.582 474 I HA 0.415 4.600 4.170 0.025 0.000 0.292 474 I C -2.289 173.463 176.117 -0.608 0.000 1.066 474 I CA -2.387 58.724 61.300 -0.316 0.000 1.053 474 I CB 2.563 40.403 38.000 -0.268 0.000 1.241 474 I HN 0.409 nan 8.210 nan 0.000 0.421 475 P HA 0.071 nan 4.420 nan 0.000 0.271 475 P C 0.061 176.815 177.300 -0.909 0.000 1.233 475 P CA 0.056 62.567 63.100 -0.982 0.000 0.789 475 P CB 0.607 31.333 31.700 -1.623 0.000 0.951 476 F N -1.292 118.406 119.950 -0.419 0.000 2.797 476 F HA 0.104 4.646 4.527 0.025 0.000 0.302 476 F C 1.865 177.678 175.800 0.022 0.000 1.130 476 F CA 0.160 58.077 58.000 -0.139 0.000 1.387 476 F CB -0.739 38.239 39.000 -0.036 0.000 1.107 476 F HN 0.440 nan 8.300 nan 0.000 0.577 477 W N -0.174 121.284 121.300 0.263 0.000 3.047 477 W HA 0.362 5.039 4.660 0.027 0.000 0.250 477 W C -0.295 176.433 176.519 0.348 0.000 1.314 477 W CA -0.331 57.183 57.345 0.281 0.000 1.540 477 W CB -0.830 28.823 29.460 0.322 0.000 1.127 477 W HN -0.232 nan 8.180 nan 0.000 0.679 478 L N 1.624 122.874 121.223 0.045 0.000 2.322 478 L HA 0.499 4.854 4.340 0.025 0.000 0.269 478 L C -1.924 174.971 176.870 0.041 0.000 1.012 478 L CA -2.595 52.298 54.840 0.089 0.000 0.815 478 L CB 1.142 43.164 42.059 -0.061 0.000 1.295 478 L HN -0.470 nan 8.230 nan 0.000 0.438 479 P HA -0.016 nan 4.420 nan 0.000 0.261 479 P C -0.788 176.515 177.300 0.006 0.000 1.183 479 P CA 0.156 63.288 63.100 0.053 0.000 0.761 479 P CB 0.254 31.983 31.700 0.049 0.000 0.785 480 Q N 0.000 119.819 119.800 0.031 0.000 2.315 480 Q HA 0.000 4.355 4.340 0.025 0.000 0.214 480 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 480 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 480 Q HN 0.000 nan 8.270 nan 0.000 0.481