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 1lt9_1_B DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.117 176.117 -0.001 0.000 1.063 161 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 161 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 162 P HA -0.216 nan 4.420 nan 0.000 0.203 162 P C 1.419 178.718 177.300 -0.001 0.000 0.967 162 P CA 2.778 65.878 63.100 -0.001 0.000 0.946 162 P CB -0.802 30.897 31.700 -0.001 0.000 0.690 163 T N -3.667 110.886 114.554 -0.001 0.000 3.098 163 T HA -0.086 4.258 4.350 -0.009 0.000 0.266 163 T C 1.783 176.483 174.700 -0.001 0.000 1.145 163 T CA 0.790 62.889 62.100 -0.001 0.000 1.092 163 T CB -0.932 67.935 68.868 -0.002 0.000 0.908 163 T HN 0.108 nan 8.240 nan 0.000 0.526 164 N N 1.856 120.555 118.700 -0.001 0.000 2.043 164 N HA -0.072 4.663 4.740 -0.009 0.000 0.193 164 N C 1.843 177.352 175.510 -0.001 0.000 1.037 164 N CA 1.484 54.533 53.050 -0.001 0.000 0.851 164 N CB -0.425 38.062 38.487 -0.000 0.000 1.027 164 N HN 0.470 nan 8.380 nan 0.000 0.422 165 L N 0.883 122.105 121.223 -0.001 0.000 2.079 165 L HA -0.150 4.185 4.340 -0.009 0.000 0.210 165 L C 2.673 179.543 176.870 -0.001 0.000 1.081 165 L CA 0.993 55.833 54.840 -0.001 0.000 0.752 165 L CB -0.334 41.724 42.059 -0.001 0.000 0.896 165 L HN 0.206 nan 8.230 nan 0.000 0.433 166 R N -0.462 120.037 120.500 -0.002 0.000 2.082 166 R HA -0.157 4.178 4.340 -0.009 0.000 0.234 166 R C 2.171 178.469 176.300 -0.002 0.000 1.136 166 R CA 1.618 57.717 56.100 -0.002 0.000 0.935 166 R CB -0.961 29.338 30.300 -0.002 0.000 0.842 166 R HN 0.139 nan 8.270 nan 0.000 0.430 167 V N 1.677 121.590 119.914 -0.002 0.000 2.221 167 V HA -0.289 3.826 4.120 -0.009 0.000 0.244 167 V C 2.356 178.448 176.094 -0.002 0.000 1.043 167 V CA 1.959 64.257 62.300 -0.002 0.000 0.996 167 V CB -0.728 31.094 31.823 -0.002 0.000 0.636 167 V HN 0.163 nan 8.190 nan 0.000 0.454 168 L N -0.264 120.958 121.223 -0.002 0.000 2.064 168 L HA -0.244 4.091 4.340 -0.009 0.000 0.216 168 L C 2.591 179.459 176.870 -0.002 0.000 1.077 168 L CA 2.303 57.142 54.840 -0.001 0.000 0.766 168 L CB -0.997 41.062 42.059 -0.000 0.000 0.890 168 L HN 0.305 nan 8.230 nan 0.000 0.435 169 R N -1.377 119.121 120.500 -0.002 0.000 2.115 169 R HA -0.143 4.192 4.340 -0.009 0.000 0.230 169 R C 2.560 178.858 176.300 -0.004 0.000 1.111 169 R CA 1.330 57.428 56.100 -0.003 0.000 0.976 169 R CB -0.177 30.122 30.300 -0.002 0.000 0.870 169 R HN 0.344 nan 8.270 nan 0.000 0.445 170 S N -0.000 115.698 115.700 -0.004 0.000 2.383 170 S HA -0.038 4.427 4.470 -0.009 0.000 0.227 170 S C 1.816 176.413 174.600 -0.006 0.000 1.026 170 S CA 0.933 59.130 58.200 -0.005 0.000 0.981 170 S CB -0.064 63.133 63.200 -0.005 0.000 0.818 170 S HN 0.320 nan 8.310 nan 0.000 0.472 171 I N 1.024 121.591 120.570 -0.006 0.000 2.162 171 I HA -0.135 4.030 4.170 -0.009 0.000 0.238 171 I C 2.227 178.339 176.117 -0.008 0.000 1.076 171 I CA 1.019 62.314 61.300 -0.007 0.000 1.353 171 I CB -0.509 37.487 38.000 -0.007 0.000 1.063 171 I HN 0.261 nan 8.210 nan 0.000 0.408 172 L N 0.567 121.787 121.223 -0.006 0.000 2.089 172 L HA -0.271 4.064 4.340 -0.009 0.000 0.213 172 L C 2.506 179.372 176.870 -0.007 0.000 1.079 172 L CA 1.610 56.447 54.840 -0.006 0.000 0.758 172 L CB -0.578 41.478 42.059 -0.004 0.000 0.891 172 L HN 0.317 nan 8.230 nan 0.000 0.433 173 E N -0.687 119.509 120.200 -0.006 0.000 2.107 173 E HA -0.185 4.159 4.350 -0.009 0.000 0.191 173 E C 1.890 178.485 176.600 -0.008 0.000 0.982 173 E CA 0.700 57.096 56.400 -0.007 0.000 0.809 173 E CB -0.148 29.549 29.700 -0.006 0.000 0.756 173 E HN 0.467 nan 8.360 nan 0.000 0.459 174 N N 1.664 120.359 118.700 -0.009 0.000 2.039 174 N HA -0.162 4.572 4.740 -0.009 0.000 0.193 174 N C 2.013 177.515 175.510 -0.012 0.000 1.044 174 N CA 1.132 54.175 53.050 -0.011 0.000 0.847 174 N CB -0.201 38.279 38.487 -0.011 0.000 1.030 174 N HN 0.125 nan 8.380 nan 0.000 0.422 175 L N 1.129 122.344 121.223 -0.013 0.000 1.990 175 L HA -0.182 4.153 4.340 -0.009 0.000 0.213 175 L C 2.901 179.763 176.870 -0.014 0.000 1.072 175 L CA 1.424 56.255 54.840 -0.015 0.000 0.755 175 L CB -0.752 41.298 42.059 -0.014 0.000 0.889 175 L HN 0.320 nan 8.230 nan 0.000 0.432 176 R N 0.171 120.664 120.500 -0.012 0.000 2.140 176 R HA -0.230 4.105 4.340 -0.009 0.000 0.250 176 R C 2.206 178.498 176.300 -0.012 0.000 1.150 176 R CA 2.303 58.397 56.100 -0.011 0.000 0.966 176 R CB -0.222 30.072 30.300 -0.009 0.000 0.869 176 R HN 0.304 nan 8.270 nan 0.000 0.445 177 S N 0.096 115.788 115.700 -0.012 0.000 2.395 177 S HA 0.008 4.473 4.470 -0.009 0.000 0.225 177 S C 1.634 176.225 174.600 -0.015 0.000 1.027 177 S CA 0.857 59.049 58.200 -0.013 0.000 0.965 177 S CB 0.054 63.247 63.200 -0.012 0.000 0.812 177 S HN 0.381 nan 8.310 nan 0.000 0.482 178 K N 0.956 121.347 120.400 -0.016 0.000 2.147 178 K HA 0.059 4.374 4.320 -0.009 0.000 0.205 178 K C 1.784 178.372 176.600 -0.020 0.000 1.049 178 K CA 0.917 57.192 56.287 -0.019 0.000 0.936 178 K CB -0.224 32.263 32.500 -0.021 0.000 0.722 178 K HN 0.340 nan 8.250 nan 0.000 0.446 179 I N 0.773 121.331 120.570 -0.019 0.000 2.315 179 I HA -0.270 3.895 4.170 -0.009 0.000 0.248 179 I C 2.590 178.695 176.117 -0.020 0.000 1.117 179 I CA 0.980 62.269 61.300 -0.019 0.000 1.404 179 I CB -0.095 37.895 38.000 -0.017 0.000 1.071 179 I HN 0.176 nan 8.210 nan 0.000 0.419 180 Q N 1.812 121.601 119.800 -0.018 0.000 2.124 180 Q HA -0.242 4.093 4.340 -0.009 0.000 0.202 180 Q C 2.064 178.053 176.000 -0.020 0.000 0.977 180 Q CA 1.851 57.643 55.803 -0.017 0.000 0.850 180 Q CB -0.242 28.488 28.738 -0.015 0.000 0.901 180 Q HN 0.383 nan 8.270 nan 0.000 0.429 181 K N -0.194 120.194 120.400 -0.020 0.000 1.984 181 K HA -0.120 4.195 4.320 -0.009 0.000 0.209 181 K C 2.096 178.681 176.600 -0.025 0.000 1.046 181 K CA 1.374 57.649 56.287 -0.021 0.000 0.934 181 K CB -0.429 32.059 32.500 -0.020 0.000 0.717 181 K HN 0.340 nan 8.250 nan 0.000 0.438 182 L N 1.244 122.451 121.223 -0.026 0.000 1.997 182 L HA -0.251 4.083 4.340 -0.009 0.000 0.216 182 L C 2.708 179.559 176.870 -0.032 0.000 1.074 182 L CA 1.825 56.648 54.840 -0.029 0.000 0.763 182 L CB -0.618 41.424 42.059 -0.028 0.000 0.890 182 L HN 0.420 nan 8.230 nan 0.000 0.434 183 E N -0.576 119.606 120.200 -0.030 0.000 2.070 183 E HA -0.260 4.084 4.350 -0.009 0.000 0.197 183 E C 2.373 178.949 176.600 -0.040 0.000 1.004 183 E CA 1.688 58.068 56.400 -0.033 0.000 0.805 183 E CB -0.055 29.628 29.700 -0.027 0.000 0.744 183 E HN 0.326 nan 8.360 nan 0.000 0.451 184 S N 0.439 116.117 115.700 -0.036 0.000 2.353 184 S HA -0.205 4.260 4.470 -0.009 0.000 0.222 184 S C 1.456 176.023 174.600 -0.055 0.000 1.035 184 S CA 1.810 59.986 58.200 -0.041 0.000 1.025 184 S CB -0.315 62.867 63.200 -0.030 0.000 0.902 184 S HN 0.205 nan 8.310 nan 0.000 0.440 185 D N 0.354 120.726 120.400 -0.046 0.000 2.133 185 D HA -0.119 4.516 4.640 -0.009 0.000 0.192 185 D C 1.917 178.171 176.300 -0.076 0.000 1.001 185 D CA 1.399 55.369 54.000 -0.050 0.000 0.844 185 D CB -0.434 40.344 40.800 -0.036 0.000 0.944 185 D HN 0.252 nan 8.370 nan 0.000 0.447 186 V N 0.009 119.881 119.914 -0.069 0.000 2.427 186 V HA -0.204 3.910 4.120 -0.009 0.000 0.248 186 V C 2.361 178.388 176.094 -0.111 0.000 1.051 186 V CA 1.673 63.927 62.300 -0.077 0.000 1.048 186 V CB -0.401 31.389 31.823 -0.056 0.000 0.666 186 V HN 0.173 nan 8.190 nan 0.000 0.456 187 S N 0.162 115.797 115.700 -0.108 0.000 2.382 187 S HA -0.160 4.305 4.470 -0.009 0.000 0.228 187 S C 2.198 176.667 174.600 -0.219 0.000 1.027 187 S CA 1.350 59.474 58.200 -0.127 0.000 0.991 187 S CB -0.412 62.732 63.200 -0.093 0.000 0.823 187 S HN 0.659 nan 8.310 nan 0.000 0.469 188 A N 0.913 123.572 122.820 -0.267 0.000 1.933 188 A HA -0.141 4.174 4.320 -0.009 0.000 0.218 188 A C 2.114 179.119 177.584 -0.965 0.000 1.175 188 A CA 1.639 53.362 52.037 -0.524 0.000 0.628 188 A CB -0.593 18.217 19.000 -0.316 0.000 0.814 188 A HN 0.392 nan 8.150 nan 0.000 0.444 189 Q N -0.873 118.625 119.800 -0.503 0.000 2.083 189 Q HA -0.025 4.309 4.340 -0.009 0.000 0.198 189 Q C 2.036 177.885 176.000 -0.251 0.000 0.969 189 Q CA 1.424 57.023 55.803 -0.341 0.000 0.838 189 Q CB -0.342 28.332 28.738 -0.106 0.000 0.900 189 Q HN 0.561 nan 8.270 nan 0.000 0.436 190 M N 0.194 119.672 119.600 -0.202 0.000 2.149 190 M HA -0.188 4.287 4.480 -0.009 0.000 0.261 190 M C 1.674 177.901 176.300 -0.122 0.000 1.064 190 M CA 1.667 56.894 55.300 -0.122 0.000 1.102 190 M CB -0.646 31.895 32.600 -0.098 0.000 1.369 190 M HN 0.334 nan 8.290 nan 0.000 0.408 191 E N -0.775 119.294 120.200 -0.218 0.000 2.107 191 E HA -0.174 4.171 4.350 -0.009 0.000 0.191 191 E C 1.824 178.425 176.600 0.002 0.000 0.982 191 E CA 1.001 57.321 56.400 -0.133 0.000 0.809 191 E CB -0.138 29.461 29.700 -0.167 0.000 0.756 191 E HN 0.489 nan 8.360 nan 0.000 0.459 192 Y N -0.036 120.260 120.300 -0.006 0.000 2.352 192 Y HA -0.108 4.440 4.550 -0.004 0.000 0.292 192 Y C 2.149 178.046 175.900 -0.004 0.000 1.136 192 Y CA -0.337 57.759 58.100 -0.006 0.000 1.227 192 Y CB -0.815 37.640 38.460 -0.008 0.000 0.991 192 Y HN 0.122 nan 8.280 nan 0.000 0.545 193 C N -0.064 119.301 119.300 0.109 0.000 2.576 193 C HA 0.028 4.483 4.460 -0.009 0.000 0.267 193 C C 2.277 177.294 174.990 0.044 0.000 1.364 193 C CA -0.058 58.999 59.018 0.064 0.000 1.723 193 C CB -1.433 26.326 27.740 0.031 0.000 1.778 193 C HN 0.434 nan 8.230 nan 0.000 0.572 194 R N 1.193 121.721 120.500 0.047 0.000 2.328 194 R HA -0.033 4.301 4.340 -0.009 0.000 0.207 194 R C 0.701 177.022 176.300 0.036 0.000 1.056 194 R CA 0.993 57.113 56.100 0.033 0.000 1.016 194 R CB -0.167 30.153 30.300 0.032 0.000 0.872 194 R HN 0.695 nan 8.270 nan 0.000 0.471 195 T N -1.728 112.854 114.554 0.048 0.000 2.900 195 T HA 0.475 4.820 4.350 -0.009 0.000 0.303 195 T C -2.742 171.980 174.700 0.038 0.000 1.142 195 T CA -1.899 60.224 62.100 0.037 0.000 1.007 195 T CB 2.908 71.797 68.868 0.035 0.000 1.156 195 T HN -0.196 nan 8.240 nan 0.000 0.490 196 P HA 0.496 nan 4.420 nan 0.000 0.280 196 P C -0.149 177.163 177.300 0.019 0.000 1.272 196 P CA -0.568 62.547 63.100 0.024 0.000 0.819 196 P CB 0.691 32.403 31.700 0.019 0.000 1.122 197 C N -1.096 118.215 119.300 0.018 0.000 2.362 197 C HA 0.907 5.362 4.460 -0.009 0.000 0.363 197 C C 0.601 175.596 174.990 0.008 0.000 1.220 197 C CA -0.210 58.815 59.018 0.011 0.000 2.379 197 C CB 0.370 28.119 27.740 0.015 0.000 2.351 197 C HN 0.794 nan 8.230 nan 0.000 0.582 198 T N -0.960 113.596 114.554 0.003 0.000 2.864 198 T HA 0.807 5.152 4.350 -0.009 0.000 0.299 198 T C -0.674 174.025 174.700 -0.003 0.000 1.166 198 T CA -0.187 61.913 62.100 0.001 0.000 1.007 198 T CB 1.203 70.070 68.868 -0.001 0.000 1.219 198 T HN 2.176 nan 8.240 nan 0.000 0.506 199 V N -1.712 118.200 119.914 -0.003 0.000 3.114 199 V HA 0.913 5.028 4.120 -0.009 0.000 0.308 199 V C -0.732 175.358 176.094 -0.007 0.000 1.168 199 V CA -0.972 61.324 62.300 -0.006 0.000 1.015 199 V CB 1.867 33.688 31.823 -0.002 0.000 1.050 199 V HN 1.043 nan 8.190 nan 0.000 0.433 200 S N 0.886 116.579 115.700 -0.011 0.000 2.652 200 S HA 0.434 4.899 4.470 -0.009 0.000 0.252 200 S C -0.604 173.992 174.600 -0.007 0.000 1.219 200 S CA -0.369 57.825 58.200 -0.010 0.000 1.151 200 S CB 0.779 63.970 63.200 -0.014 0.000 1.080 200 S HN 0.922 nan 8.310 nan 0.000 0.481 201 c N 3.974 122.574 118.600 0.001 0.000 2.184 201 c HA 0.390 4.955 4.570 -0.009 0.000 0.328 201 c C 0.594 174.689 174.090 0.008 0.000 1.081 201 c CA -1.612 54.723 56.329 0.010 0.000 1.533 201 c CB -1.464 41.052 42.510 0.011 0.000 1.905 201 c HN 0.686 nan 8.230 nan 0.000 0.439 202 N N 2.200 120.911 118.700 0.018 0.000 2.454 202 N HA 0.196 4.931 4.740 -0.009 0.000 0.260 202 N C -0.102 175.400 175.510 -0.013 0.000 1.218 202 N CA 0.310 53.365 53.050 0.008 0.000 0.904 202 N CB 0.818 39.318 38.487 0.022 0.000 1.065 202 N HN 0.582 nan 8.380 nan 0.000 0.462 203 I N 3.503 124.055 120.570 -0.030 0.000 2.416 203 I HA 0.141 4.306 4.170 -0.009 0.000 0.288 203 I C -1.617 174.449 176.117 -0.085 0.000 1.051 203 I CA -1.543 59.721 61.300 -0.060 0.000 1.375 203 I CB 0.320 38.297 38.000 -0.038 0.000 1.407 203 I HN 0.222 nan 8.210 nan 0.000 0.516 204 P HA 0.042 nan 4.420 nan 0.000 0.269 204 P C 0.813 178.073 177.300 -0.067 0.000 1.215 204 P CA -0.323 62.679 63.100 -0.163 0.000 0.780 204 P CB 0.833 32.329 31.700 -0.340 0.000 0.898 205 V N 2.121 122.008 119.914 -0.045 0.000 2.229 205 V HA -0.116 3.999 4.120 -0.009 0.000 0.243 205 V C 1.407 177.504 176.094 0.005 0.000 1.042 205 V CA 1.104 63.393 62.300 -0.019 0.000 1.000 205 V CB -0.391 31.421 31.823 -0.019 0.000 0.637 205 V HN 0.407 nan 8.190 nan 0.000 0.446 206 V N 0.834 120.763 119.914 0.024 0.000 2.752 206 V HA 0.220 4.334 4.120 -0.009 0.000 0.306 206 V C 0.181 176.323 176.094 0.080 0.000 1.099 206 V CA 1.315 63.643 62.300 0.047 0.000 1.240 206 V CB 1.026 32.889 31.823 0.067 0.000 0.887 206 V HN 0.576 nan 8.190 nan 0.000 0.499 207 S N 3.425 119.141 115.700 0.027 0.000 2.596 207 S HA 0.934 5.399 4.470 -0.009 0.000 0.270 207 S C -0.429 174.146 174.600 -0.041 0.000 1.155 207 S CA 0.104 58.308 58.200 0.007 0.000 0.827 207 S CB 1.752 64.950 63.200 -0.003 0.000 1.130 207 S HN 1.560 nan 8.310 nan 0.000 0.467 208 G N 1.066 109.823 108.800 -0.071 0.000 2.634 208 G HA2 0.371 4.326 3.960 -0.009 0.000 0.309 208 G HA3 0.371 4.326 3.960 -0.009 0.000 0.309 208 G C -0.474 174.369 174.900 -0.095 0.000 1.299 208 G CA -0.569 44.482 45.100 -0.081 0.000 0.798 208 G HN 0.614 nan 8.290 nan 0.000 0.490 209 K N -0.205 120.143 120.400 -0.086 0.000 2.155 209 K HA 0.105 4.420 4.320 -0.009 0.000 0.203 209 K C 0.297 176.833 176.600 -0.106 0.000 1.052 209 K CA 1.703 57.939 56.287 -0.086 0.000 0.948 209 K CB 0.030 32.492 32.500 -0.063 0.000 0.728 209 K HN 0.599 nan 8.250 nan 0.000 0.448 210 E N -2.576 117.558 120.200 -0.110 0.000 2.432 210 E HA 0.138 4.483 4.350 -0.009 0.000 0.279 210 E C 0.303 176.821 176.600 -0.136 0.000 1.099 210 E CA -0.706 55.628 56.400 -0.109 0.000 0.859 210 E CB -0.170 29.489 29.700 -0.069 0.000 1.402 210 E HN -0.154 nan 8.360 nan 0.000 0.451 211 c N 0.004 118.521 118.600 -0.137 0.000 2.385 211 c HA -0.168 4.397 4.570 -0.009 0.000 0.275 211 c C 2.328 176.296 174.090 -0.204 0.000 1.207 211 c CA 1.700 57.905 56.329 -0.206 0.000 1.760 211 c CB -0.901 41.521 42.510 -0.147 0.000 2.051 211 c HN 0.978 nan 8.230 nan 0.000 0.467 212 E N 1.475 121.581 120.200 -0.157 0.000 2.086 212 E HA -0.261 4.084 4.350 -0.009 0.000 0.200 212 E C 1.962 178.496 176.600 -0.109 0.000 1.012 212 E CA 2.180 58.498 56.400 -0.136 0.000 0.812 212 E CB -0.526 29.120 29.700 -0.090 0.000 0.743 212 E HN 0.708 nan 8.360 nan 0.000 0.453 213 E N -0.195 119.947 120.200 -0.098 0.000 2.051 213 E HA -0.188 4.156 4.350 -0.009 0.000 0.192 213 E C 2.269 178.799 176.600 -0.116 0.000 0.991 213 E CA 1.553 57.903 56.400 -0.083 0.000 0.799 213 E CB -0.269 29.387 29.700 -0.073 0.000 0.748 213 E HN 0.422 nan 8.360 nan 0.000 0.449 214 I N 1.117 121.583 120.570 -0.174 0.000 2.118 214 I HA -0.312 3.853 4.170 -0.009 0.000 0.241 214 I C 2.686 178.680 176.117 -0.206 0.000 1.070 214 I CA 1.229 62.394 61.300 -0.225 0.000 1.327 214 I CB -0.286 37.453 38.000 -0.435 0.000 1.034 214 I HN 0.318 nan 8.210 nan 0.000 0.405 215 I N 0.499 120.936 120.570 -0.221 0.000 2.567 215 I HA -0.272 3.893 4.170 -0.009 0.000 0.257 215 I C 2.356 178.406 176.117 -0.112 0.000 1.184 215 I CA 1.332 62.534 61.300 -0.163 0.000 1.451 215 I CB -0.140 37.768 38.000 -0.152 0.000 1.089 215 I HN 0.154 nan 8.210 nan 0.000 0.441 216 R N 0.173 120.611 120.500 -0.104 0.000 2.313 216 R HA 0.036 4.370 4.340 -0.009 0.000 0.199 216 R C 1.487 177.746 176.300 -0.067 0.000 0.958 216 R CA 0.372 56.423 56.100 -0.082 0.000 1.047 216 R CB 0.186 30.444 30.300 -0.069 0.000 0.955 216 R HN 0.273 nan 8.270 nan 0.000 0.481 217 K N -1.156 119.201 120.400 -0.071 0.000 2.358 217 K HA 0.176 4.491 4.320 -0.009 0.000 0.200 217 K C 0.562 177.136 176.600 -0.044 0.000 1.030 217 K CA 0.536 56.791 56.287 -0.053 0.000 1.097 217 K CB 1.493 33.962 32.500 -0.053 0.000 0.862 217 K HN 0.272 nan 8.250 nan 0.000 0.534 218 G N 0.883 109.653 108.800 -0.050 0.000 2.192 218 G HA2 -0.193 3.761 3.960 -0.009 0.000 0.193 218 G HA3 -0.193 3.761 3.960 -0.009 0.000 0.193 218 G C 0.357 175.244 174.900 -0.022 0.000 0.999 218 G CA -0.384 44.696 45.100 -0.034 0.000 0.659 218 G HN 0.343 nan 8.290 nan 0.000 0.503 219 G N 1.246 110.026 108.800 -0.034 0.000 2.716 219 G HA2 0.479 4.434 3.960 -0.009 0.000 0.296 219 G HA3 0.479 4.434 3.960 -0.009 0.000 0.296 219 G C 0.807 175.697 174.900 -0.017 0.000 0.811 219 G CA 0.656 45.764 45.100 0.014 0.000 1.758 219 G HN 0.772 nan 8.290 nan 0.000 0.512 220 E N 0.941 121.148 120.200 0.010 0.000 2.472 220 E HA -0.016 4.328 4.350 -0.009 0.000 0.196 220 E C 0.701 177.314 176.600 0.022 0.000 1.033 220 E CA 0.030 56.429 56.400 -0.001 0.000 0.886 220 E CB 0.061 29.755 29.700 -0.010 0.000 0.944 220 E HN 0.399 nan 8.360 nan 0.000 0.492 221 T N -0.866 113.716 114.554 0.047 0.000 2.902 221 T HA 0.390 4.735 4.350 -0.009 0.000 0.283 221 T C 0.040 174.786 174.700 0.076 0.000 1.009 221 T CA -0.831 61.286 62.100 0.029 0.000 1.051 221 T CB 1.796 70.626 68.868 -0.063 0.000 0.999 221 T HN -0.092 nan 8.240 nan 0.000 0.474 222 S N 2.899 118.637 115.700 0.064 0.000 2.405 222 S HA 0.391 4.856 4.470 -0.009 0.000 0.291 222 S C 0.137 174.707 174.600 -0.051 0.000 1.137 222 S CA -0.680 57.544 58.200 0.039 0.000 1.061 222 S CB -0.447 62.850 63.200 0.161 0.000 1.001 222 S HN 0.880 nan 8.310 nan 0.000 0.507 223 E N 2.260 122.286 120.200 -0.290 0.000 2.377 223 E HA 0.374 4.719 4.350 -0.009 0.000 0.266 223 E C -0.969 175.334 176.600 -0.495 0.000 1.111 223 E CA -1.088 55.111 56.400 -0.336 0.000 0.889 223 E CB 0.698 30.280 29.700 -0.196 0.000 1.644 223 E HN 0.413 nan 8.360 nan 0.000 0.464 224 M N 1.276 120.739 119.600 -0.228 0.000 2.211 224 M HA 0.359 4.834 4.480 -0.009 0.000 0.356 224 M C -1.727 174.406 176.300 -0.278 0.000 1.216 224 M CA -0.069 55.167 55.300 -0.107 0.000 1.134 224 M CB 0.259 32.869 32.600 0.017 0.000 1.564 224 M HN 0.623 nan 8.290 nan 0.000 0.463 225 Y N 2.911 123.151 120.300 -0.099 0.000 2.634 225 Y HA 0.591 5.136 4.550 -0.009 0.000 0.340 225 Y C -1.081 174.764 175.900 -0.091 0.000 1.058 225 Y CA -0.916 57.125 58.100 -0.098 0.000 1.081 225 Y CB 1.491 39.881 38.460 -0.118 0.000 1.295 225 Y HN 0.595 nan 8.280 nan 0.000 0.487 226 L N 3.316 124.593 121.223 0.091 0.000 2.307 226 L HA 0.693 5.028 4.340 -0.009 0.000 0.284 226 L C -0.805 176.020 176.870 -0.076 0.000 1.023 226 L CA -0.753 54.075 54.840 -0.020 0.000 0.810 226 L CB 0.952 43.000 42.059 -0.019 0.000 1.231 226 L HN 0.522 nan 8.230 nan 0.000 0.423 227 I N 1.110 121.541 120.570 -0.232 0.000 2.769 227 I HA 0.605 4.770 4.170 -0.009 0.000 0.298 227 I C -1.118 174.775 176.117 -0.374 0.000 1.128 227 I CA -0.764 60.367 61.300 -0.280 0.000 1.031 227 I CB 2.150 39.967 38.000 -0.306 0.000 1.235 227 I HN 0.696 nan 8.210 nan 0.000 0.423 228 Q N 5.646 125.314 119.800 -0.220 0.000 2.558 228 Q HA 0.474 4.809 4.340 -0.009 0.000 0.252 228 Q C -2.340 173.600 176.000 -0.100 0.000 1.015 228 Q CA -1.691 54.023 55.803 -0.150 0.000 0.720 228 Q CB 2.060 30.754 28.738 -0.074 0.000 1.215 228 Q HN 0.499 nan 8.270 nan 0.000 0.500 229 P HA -0.088 nan 4.420 nan 0.000 0.218 229 P C -0.628 176.667 177.300 -0.009 0.000 1.148 229 P CA 1.245 64.326 63.100 -0.031 0.000 0.822 229 P CB 0.285 32.004 31.700 0.032 0.000 0.784 230 D N -4.117 116.288 120.400 0.008 0.000 2.769 230 D HA 0.176 4.811 4.640 -0.009 0.000 0.219 230 D C 0.447 176.757 176.300 0.017 0.000 1.245 230 D CA -0.465 53.541 54.000 0.011 0.000 0.801 230 D CB 0.423 41.234 40.800 0.019 0.000 1.598 230 D HN -0.414 nan 8.370 nan 0.000 0.485 231 S N 0.587 116.292 115.700 0.009 0.000 2.440 231 S HA -0.151 4.314 4.470 -0.009 0.000 0.240 231 S C 1.627 176.239 174.600 0.020 0.000 1.014 231 S CA 1.318 59.525 58.200 0.011 0.000 0.980 231 S CB -0.180 63.023 63.200 0.006 0.000 0.775 231 S HN 0.481 nan 8.310 nan 0.000 0.499 232 S N 0.823 116.538 115.700 0.026 0.000 2.335 232 S HA -0.007 4.458 4.470 -0.009 0.000 0.216 232 S C 1.048 175.672 174.600 0.040 0.000 1.032 232 S CA 0.596 58.813 58.200 0.030 0.000 1.000 232 S CB -0.230 62.988 63.200 0.030 0.000 0.928 232 S HN 0.313 nan 8.310 nan 0.000 0.434 233 V N 3.883 123.831 119.914 0.056 0.000 2.924 233 V HA 0.104 4.219 4.120 -0.009 0.000 0.305 233 V C 0.364 176.510 176.094 0.087 0.000 1.073 233 V CA -0.497 61.850 62.300 0.079 0.000 1.098 233 V CB 0.369 32.263 31.823 0.119 0.000 1.000 233 V HN 0.459 nan 8.190 nan 0.000 0.484 234 K N 2.995 123.454 120.400 0.097 0.000 2.185 234 K HA 0.444 4.759 4.320 -0.009 0.000 0.271 234 K C -2.769 173.913 176.600 0.135 0.000 1.013 234 K CA -1.624 54.717 56.287 0.089 0.000 0.943 234 K CB 0.068 32.610 32.500 0.071 0.000 0.998 234 K HN 0.310 nan 8.250 nan 0.000 0.468 235 P HA -0.061 nan 4.420 nan 0.000 0.266 235 P C -1.405 175.943 177.300 0.080 0.000 1.195 235 P CA 0.279 63.379 63.100 -0.000 0.000 0.768 235 P CB 0.046 31.729 31.700 -0.028 0.000 0.838 236 Y N -0.584 119.714 120.300 -0.004 0.000 2.609 236 Y HA 0.655 5.200 4.550 -0.009 0.000 0.342 236 Y C -0.119 175.774 175.900 -0.010 0.000 1.058 236 Y CA -1.745 56.348 58.100 -0.012 0.000 1.055 236 Y CB 1.202 39.651 38.460 -0.018 0.000 1.292 236 Y HN 0.107 nan 8.280 nan 0.000 0.476 237 R N 1.373 121.974 120.500 0.168 0.000 2.490 237 R HA 0.668 5.003 4.340 -0.009 0.000 0.280 237 R C -1.133 175.230 176.300 0.105 0.000 1.077 237 R CA -0.709 55.434 56.100 0.071 0.000 1.065 237 R CB 1.578 31.890 30.300 0.019 0.000 1.003 237 R HN 0.664 nan 8.270 nan 0.000 0.470 238 V N 2.623 122.578 119.914 0.068 0.000 3.242 238 V HA 0.302 4.417 4.120 -0.009 0.000 0.298 238 V C -1.926 174.274 176.094 0.178 0.000 1.352 238 V CA -0.847 61.526 62.300 0.121 0.000 1.052 238 V CB 2.235 34.156 31.823 0.163 0.000 1.101 238 V HN 0.706 nan 8.190 nan 0.000 0.446 239 Y N 2.844 123.250 120.300 0.176 0.000 2.342 239 Y HA 0.674 5.219 4.550 -0.008 0.000 0.334 239 Y C -0.117 175.922 175.900 0.232 0.000 1.067 239 Y CA -0.287 57.942 58.100 0.215 0.000 1.128 239 Y CB 1.429 40.043 38.460 0.256 0.000 1.200 239 Y HN 0.751 nan 8.280 nan 0.000 0.464 240 c N 5.674 124.115 118.600 -0.266 0.000 2.319 240 c HA 0.234 4.799 4.570 -0.009 0.000 0.323 240 c C -0.543 173.508 174.090 -0.064 0.000 1.277 240 c CA -1.047 55.233 56.329 -0.081 0.000 1.517 240 c CB 0.365 42.749 42.510 -0.210 0.000 2.206 240 c HN 0.732 nan 8.230 nan 0.000 0.486 241 D N 4.055 124.572 120.400 0.194 0.000 2.411 241 D HA 0.208 4.843 4.640 -0.009 0.000 0.225 241 D C 0.482 176.912 176.300 0.216 0.000 1.156 241 D CA -0.140 54.017 54.000 0.261 0.000 0.874 241 D CB 0.751 41.728 40.800 0.295 0.000 1.034 241 D HN 0.402 nan 8.370 nan 0.000 0.502 242 M N 2.666 122.341 119.600 0.126 0.000 2.383 242 M HA 0.142 4.617 4.480 -0.009 0.000 0.247 242 M C 0.677 177.039 176.300 0.104 0.000 1.117 242 M CA 0.099 55.448 55.300 0.083 0.000 0.995 242 M CB -0.586 32.023 32.600 0.015 0.000 1.480 242 M HN 0.330 nan 8.290 nan 0.000 0.485 243 N N -0.175 118.604 118.700 0.132 0.000 2.545 243 N HA 0.037 4.772 4.740 -0.009 0.000 0.190 243 N C -0.029 175.547 175.510 0.110 0.000 1.043 243 N CA 0.195 53.307 53.050 0.103 0.000 0.879 243 N CB 0.521 39.059 38.487 0.085 0.000 1.210 243 N HN 0.107 nan 8.380 nan 0.000 0.437 244 T N 2.136 116.763 114.554 0.121 0.000 2.834 244 T HA 0.037 4.382 4.350 -0.009 0.000 0.298 244 T C -0.318 174.502 174.700 0.201 0.000 0.966 244 T CA 0.187 62.324 62.100 0.061 0.000 1.141 244 T CB 0.419 69.222 68.868 -0.108 0.000 0.905 244 T HN 0.181 nan 8.240 nan 0.000 0.535 245 E N 3.610 123.904 120.200 0.157 0.000 2.246 245 E HA -0.299 4.045 4.350 -0.009 0.000 0.173 245 E C 0.217 177.008 176.600 0.318 0.000 1.532 245 E CA -0.013 56.535 56.400 0.246 0.000 0.672 245 E CB -1.219 28.676 29.700 0.324 0.000 1.078 245 E HN 0.781 nan 8.360 nan 0.000 0.338 246 N N -2.081 116.721 118.700 0.170 0.000 2.753 246 N HA -0.234 4.501 4.740 -0.009 0.000 0.251 246 N C 0.688 176.246 175.510 0.080 0.000 1.097 246 N CA 1.368 54.472 53.050 0.090 0.000 0.786 246 N CB -1.740 36.767 38.487 0.032 0.000 1.137 246 N HN 0.862 nan 8.380 nan 0.000 0.566 247 G N -0.640 108.282 108.800 0.204 0.000 2.774 247 G HA2 0.168 4.122 3.960 -0.009 0.000 0.279 247 G HA3 0.168 4.122 3.960 -0.009 0.000 0.279 247 G C 0.883 175.738 174.900 -0.077 0.000 1.372 247 G CA 1.246 46.456 45.100 0.183 0.000 0.913 247 G HN 1.493 nan 8.290 nan 0.000 0.562 248 G N -2.961 105.785 108.800 -0.090 0.000 2.148 248 G HA2 -0.139 3.815 3.960 -0.009 0.000 0.203 248 G HA3 -0.139 3.815 3.960 -0.009 0.000 0.203 248 G C 0.223 174.958 174.900 -0.275 0.000 0.993 248 G CA 0.671 45.634 45.100 -0.229 0.000 0.661 248 G HN 1.356 nan 8.290 nan 0.000 0.518 249 W N 1.172 122.472 121.300 -0.001 0.000 2.322 249 W HA 0.589 5.244 4.660 -0.008 0.000 0.307 249 W C 0.495 177.034 176.519 0.034 0.000 1.220 249 W CA -0.294 57.068 57.345 0.028 0.000 1.210 249 W CB 1.161 30.644 29.460 0.039 0.000 1.223 249 W HN 0.009 nan 8.180 nan 0.000 0.511 250 T N 3.572 118.287 114.554 0.268 0.000 2.738 250 T HA 0.241 4.586 4.350 -0.009 0.000 0.298 250 T C -0.035 174.813 174.700 0.247 0.000 0.962 250 T CA -0.596 61.627 62.100 0.205 0.000 0.972 250 T CB 0.319 69.263 68.868 0.127 0.000 0.928 250 T HN 0.069 nan 8.240 nan 0.000 0.474 251 V N 6.133 126.215 119.914 0.279 0.000 2.479 251 V HA 0.130 4.245 4.120 -0.009 0.000 0.281 251 V C 1.398 177.570 176.094 0.130 0.000 1.031 251 V CA 0.242 62.665 62.300 0.206 0.000 1.038 251 V CB 0.088 32.077 31.823 0.276 0.000 0.981 251 V HN 0.899 nan 8.190 nan 0.000 0.478 252 I N 0.907 121.450 120.570 -0.046 0.000 4.154 252 I HA 0.468 4.633 4.170 -0.009 0.000 0.334 252 I C 0.336 176.165 176.117 -0.481 0.000 1.371 252 I CA 0.280 61.458 61.300 -0.203 0.000 1.110 252 I CB 0.530 38.426 38.000 -0.174 0.000 1.085 252 I HN 0.585 nan 8.210 nan 0.000 0.398 253 Q N 2.074 121.629 119.800 -0.409 0.000 2.443 253 Q HA 0.364 4.699 4.340 -0.009 0.000 0.258 253 Q C -2.235 173.626 176.000 -0.231 0.000 0.967 253 Q CA -0.263 55.383 55.803 -0.261 0.000 0.951 253 Q CB 2.395 31.196 28.738 0.106 0.000 1.459 253 Q HN 0.448 nan 8.270 nan 0.000 0.415 254 N N 1.923 120.497 118.700 -0.210 0.000 2.324 254 N HA 0.558 5.293 4.740 -0.009 0.000 0.285 254 N C -1.831 173.620 175.510 -0.098 0.000 1.076 254 N CA -0.380 52.575 53.050 -0.157 0.000 0.864 254 N CB 1.218 39.589 38.487 -0.193 0.000 1.632 254 N HN 0.422 nan 8.380 nan 0.000 0.478 255 R N 2.105 122.518 120.500 -0.145 0.000 2.574 255 R HA 0.369 4.704 4.340 -0.009 0.000 0.288 255 R C -0.198 176.006 176.300 -0.161 0.000 1.004 255 R CA -0.423 55.562 56.100 -0.192 0.000 0.895 255 R CB 1.411 31.592 30.300 -0.198 0.000 1.191 255 R HN 0.903 nan 8.270 nan 0.000 0.444 256 Q N -0.553 119.109 119.800 -0.231 0.000 2.106 256 Q HA 0.133 4.468 4.340 -0.009 0.000 0.230 256 Q C -0.685 175.161 176.000 -0.258 0.000 0.720 256 Q CA -0.038 55.652 55.803 -0.188 0.000 0.899 256 Q CB 0.871 29.529 28.738 -0.132 0.000 1.232 256 Q HN 0.536 nan 8.270 nan 0.000 0.461 257 D N -0.129 120.002 120.400 -0.449 0.000 2.867 257 D HA 0.407 5.042 4.640 -0.009 0.000 0.308 257 D C 0.181 175.976 176.300 -0.843 0.000 1.202 257 D CA -0.246 53.517 54.000 -0.396 0.000 1.035 257 D CB 0.176 40.952 40.800 -0.040 0.000 1.427 257 D HN 0.012 nan 8.370 nan 0.000 0.570 258 G N -1.123 107.514 108.800 -0.272 0.000 3.707 258 G HA2 0.207 4.162 3.960 -0.009 0.000 0.286 258 G HA3 0.207 4.162 3.960 -0.009 0.000 0.286 258 G C 0.870 175.765 174.900 -0.009 0.000 1.112 258 G CA 0.316 45.325 45.100 -0.151 0.000 0.861 258 G HN 0.443 nan 8.290 nan 0.000 0.534 259 S N -0.564 115.121 115.700 -0.024 0.000 2.400 259 S HA -0.024 4.440 4.470 -0.009 0.000 0.232 259 S C 0.822 175.479 174.600 0.095 0.000 1.025 259 S CA 0.634 58.860 58.200 0.042 0.000 0.993 259 S CB -0.042 63.181 63.200 0.037 0.000 0.808 259 S HN 0.046 nan 8.310 nan 0.000 0.478 260 V N 2.284 122.296 119.914 0.163 0.000 2.555 260 V HA 0.434 4.549 4.120 -0.009 0.000 0.302 260 V C -0.599 175.677 176.094 0.303 0.000 1.038 260 V CA -1.082 61.360 62.300 0.237 0.000 0.887 260 V CB 1.739 33.773 31.823 0.350 0.000 0.991 260 V HN 0.264 nan 8.190 nan 0.000 0.434 261 D N 2.110 122.596 120.400 0.143 0.000 2.348 261 D HA 0.195 4.830 4.640 -0.009 0.000 0.253 261 D C -0.037 176.279 176.300 0.027 0.000 1.161 261 D CA 0.152 54.211 54.000 0.099 0.000 0.876 261 D CB 0.911 41.700 40.800 -0.018 0.000 1.160 261 D HN 0.356 nan 8.370 nan 0.000 0.459 262 F N 1.389 121.345 119.950 0.009 0.000 2.678 262 F HA 0.316 4.837 4.527 -0.010 0.000 0.305 262 F C 1.715 177.573 175.800 0.097 0.000 1.090 262 F CA -0.323 57.712 58.000 0.058 0.000 1.272 262 F CB 0.882 40.015 39.000 0.222 0.000 1.060 262 F HN 0.467 nan 8.300 nan 0.000 0.576 263 G N 1.660 110.573 108.800 0.189 0.000 3.161 263 G HA2 0.449 4.404 3.960 -0.009 0.000 0.293 263 G HA3 0.449 4.404 3.960 -0.009 0.000 0.293 263 G C 0.076 175.141 174.900 0.274 0.000 0.893 263 G CA -0.329 44.940 45.100 0.283 0.000 1.756 263 G HN 0.098 nan 8.290 nan 0.000 0.549 264 R N 0.668 121.258 120.500 0.150 0.000 2.892 264 R HA 0.474 4.808 4.340 -0.009 0.000 0.265 264 R C 0.097 176.358 176.300 -0.065 0.000 1.025 264 R CA -1.018 55.051 56.100 -0.052 0.000 0.982 264 R CB 1.935 31.925 30.300 -0.517 0.000 1.185 264 R HN 0.181 nan 8.270 nan 0.000 0.484 265 K N 0.468 120.749 120.400 -0.200 0.000 2.136 265 K HA -0.050 4.264 4.320 -0.009 0.000 0.237 265 K C 0.946 177.616 176.600 0.116 0.000 1.048 265 K CA -0.342 55.810 56.287 -0.225 0.000 0.880 265 K CB 0.395 32.807 32.500 -0.146 0.000 1.105 265 K HN 0.618 nan 8.250 nan 0.000 0.507 266 W N 1.793 123.087 121.300 -0.009 0.000 2.318 266 W HA -0.279 4.375 4.660 -0.010 0.000 0.313 266 W C 1.371 177.986 176.519 0.160 0.000 1.221 266 W CA 2.353 59.771 57.345 0.121 0.000 1.266 266 W CB -0.258 29.256 29.460 0.089 0.000 1.150 266 W HN 0.752 nan 8.180 nan 0.000 0.496 267 D N -0.487 120.080 120.400 0.279 0.000 2.084 267 D HA -0.166 4.469 4.640 -0.009 0.000 0.194 267 D C -0.766 175.583 176.300 0.083 0.000 0.990 267 D CA 1.948 56.052 54.000 0.173 0.000 0.826 267 D CB -1.243 39.653 40.800 0.159 0.000 0.971 267 D HN -0.004 nan 8.370 nan 0.000 0.453 268 P HA -0.114 nan 4.420 nan 0.000 0.219 268 P C 0.579 177.971 177.300 0.154 0.000 1.146 268 P CA 1.011 64.149 63.100 0.064 0.000 0.808 268 P CB -0.090 31.545 31.700 -0.107 0.000 0.779 269 Y N -0.621 119.696 120.300 0.030 0.000 2.544 269 Y HA 0.019 4.563 4.550 -0.009 0.000 0.286 269 Y C 2.325 178.062 175.900 -0.272 0.000 1.141 269 Y CA 0.940 58.979 58.100 -0.102 0.000 1.299 269 Y CB -0.123 38.163 38.460 -0.291 0.000 1.030 269 Y HN -0.115 nan 8.280 nan 0.000 0.543 270 K N -0.338 119.980 120.400 -0.137 0.000 2.044 270 K HA -0.108 4.207 4.320 -0.009 0.000 0.204 270 K C 1.831 178.386 176.600 -0.074 0.000 1.045 270 K CA 0.985 57.162 56.287 -0.184 0.000 0.951 270 K CB 0.097 32.564 32.500 -0.054 0.000 0.738 270 K HN 0.103 nan 8.250 nan 0.000 0.443 271 Q N 0.123 119.916 119.800 -0.012 0.000 2.123 271 Q HA 0.095 4.430 4.340 -0.009 0.000 0.199 271 Q C 0.843 176.814 176.000 -0.049 0.000 0.966 271 Q CA 1.226 57.017 55.803 -0.020 0.000 0.845 271 Q CB 0.176 28.922 28.738 0.014 0.000 0.907 271 Q HN 0.537 nan 8.270 nan 0.000 0.439 272 G N 0.819 109.620 108.800 0.002 0.000 2.497 272 G HA2 0.123 4.078 3.960 -0.009 0.000 0.686 272 G HA3 0.123 4.078 3.960 -0.009 0.000 0.686 272 G C -1.001 173.897 174.900 -0.003 0.000 1.288 272 G CA -0.499 44.552 45.100 -0.082 0.000 0.899 272 G HN 0.284 nan 8.290 nan 0.000 0.608 273 F N -2.332 117.590 119.950 -0.047 0.000 2.842 273 F HA 0.858 5.380 4.527 -0.007 0.000 0.319 273 F C 0.517 176.294 175.800 -0.039 0.000 1.159 273 F CA 0.099 58.043 58.000 -0.094 0.000 0.902 273 F CB 0.790 39.664 39.000 -0.210 0.000 1.311 273 F HN 2.604 nan 8.300 nan 0.000 0.453 274 G N 1.267 110.221 108.800 0.256 0.000 2.549 274 G HA2 0.083 4.038 3.960 -0.009 0.000 0.404 274 G HA3 0.083 4.038 3.960 -0.009 0.000 0.404 274 G C -2.176 172.803 174.900 0.133 0.000 1.292 274 G CA -0.793 44.441 45.100 0.224 0.000 0.935 274 G HN 1.042 nan 8.290 nan 0.000 0.512 275 N N 0.409 119.199 118.700 0.150 0.000 2.446 275 N HA 0.383 5.118 4.740 -0.009 0.000 0.265 275 N C 1.492 176.992 175.510 -0.016 0.000 0.975 275 N CA -0.153 52.928 53.050 0.051 0.000 0.928 275 N CB 1.973 40.499 38.487 0.065 0.000 1.160 275 N HN 0.391 nan 8.380 nan 0.000 0.495 276 V N 1.158 120.903 119.914 -0.283 0.000 2.255 276 V HA -0.103 4.012 4.120 -0.009 0.000 0.247 276 V C 1.071 177.089 176.094 -0.127 0.000 1.051 276 V CA 1.791 63.718 62.300 -0.621 0.000 1.018 276 V CB -0.373 31.137 31.823 -0.522 0.000 0.641 276 V HN 0.810 nan 8.190 nan 0.000 0.445 277 A N -0.997 121.810 122.820 -0.021 0.000 2.587 277 A HA 0.723 5.038 4.320 -0.009 0.000 0.293 277 A C -0.328 177.282 177.584 0.044 0.000 1.087 277 A CA 0.176 52.258 52.037 0.075 0.000 0.692 277 A CB 1.728 20.839 19.000 0.186 0.000 1.291 277 A HN 0.314 nan 8.150 nan 0.000 0.407 278 T N -1.091 113.491 114.554 0.047 0.000 2.901 278 T HA 0.647 4.992 4.350 -0.009 0.000 0.293 278 T C -0.337 174.368 174.700 0.009 0.000 1.084 278 T CA -0.852 61.260 62.100 0.020 0.000 1.008 278 T CB 1.035 69.908 68.868 0.009 0.000 1.170 278 T HN 0.539 nan 8.240 nan 0.000 0.509 279 N N 0.823 119.509 118.700 -0.023 0.000 2.503 279 N HA 0.440 5.175 4.740 -0.009 0.000 0.267 279 N C -0.463 174.997 175.510 -0.083 0.000 1.214 279 N CA -0.263 52.745 53.050 -0.071 0.000 0.959 279 N CB 0.657 39.099 38.487 -0.077 0.000 1.142 279 N HN 0.775 nan 8.380 nan 0.000 0.455 280 T N -0.146 114.316 114.554 -0.153 0.000 2.801 280 T HA 0.221 4.566 4.350 -0.009 0.000 0.306 280 T C -1.019 173.602 174.700 -0.132 0.000 1.020 280 T CA -0.892 61.132 62.100 -0.127 0.000 0.948 280 T CB 0.188 68.972 68.868 -0.140 0.000 0.962 280 T HN 0.343 nan 8.240 nan 0.000 0.465 281 D N 3.033 123.385 120.400 -0.080 0.000 6.738 281 D HA -0.057 4.578 4.640 -0.009 0.000 0.176 281 D C 1.246 177.499 176.300 -0.078 0.000 1.109 281 D CA 2.162 56.124 54.000 -0.064 0.000 0.936 281 D CB -0.878 39.897 40.800 -0.041 0.000 1.412 281 D HN 1.284 nan 8.370 nan 0.000 0.801 282 G N 1.937 110.692 108.800 -0.076 0.000 2.387 282 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.270 282 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.270 282 G C -0.264 174.570 174.900 -0.109 0.000 0.957 282 G CA 0.240 45.297 45.100 -0.073 0.000 1.352 282 G HN 0.473 nan 8.290 nan 0.000 0.457 283 K N 0.355 120.664 120.400 -0.151 0.000 2.572 283 K HA 0.191 4.505 4.320 -0.009 0.000 0.263 283 K C 0.869 177.350 176.600 -0.199 0.000 0.932 283 K CA -0.564 55.579 56.287 -0.240 0.000 0.838 283 K CB 0.976 33.169 32.500 -0.511 0.000 1.366 283 K HN 0.364 nan 8.250 nan 0.000 0.425 284 N N 0.806 119.442 118.700 -0.107 0.000 2.515 284 N HA -0.074 4.660 4.740 -0.009 0.000 0.185 284 N C 0.273 175.803 175.510 0.034 0.000 1.109 284 N CA 0.499 53.539 53.050 -0.016 0.000 0.903 284 N CB -0.195 38.316 38.487 0.041 0.000 0.969 284 N HN 0.551 nan 8.380 nan 0.000 0.450 285 Y N -1.445 118.836 120.300 -0.033 0.000 2.446 285 Y HA 0.606 5.151 4.550 -0.009 0.000 0.345 285 Y C -0.675 175.211 175.900 -0.024 0.000 0.984 285 Y CA -1.977 56.095 58.100 -0.048 0.000 1.058 285 Y CB 0.646 39.060 38.460 -0.077 0.000 1.220 285 Y HN -0.167 nan 8.280 nan 0.000 0.455 286 c N 3.683 122.360 118.600 0.128 0.000 2.252 286 c HA 0.412 4.977 4.570 -0.009 0.000 0.342 286 c C 1.586 175.832 174.090 0.260 0.000 1.110 286 c CA 0.294 56.682 56.329 0.098 0.000 1.581 286 c CB -0.742 41.818 42.510 0.085 0.000 2.087 286 c HN 1.157 nan 8.230 nan 0.000 0.500 287 G N 2.802 111.751 108.800 0.249 0.000 2.939 287 G HA2 0.212 4.166 3.960 -0.009 0.000 0.210 287 G HA3 0.212 4.166 3.960 -0.009 0.000 0.210 287 G C 0.380 175.529 174.900 0.415 0.000 1.160 287 G CA 0.174 45.527 45.100 0.421 0.000 0.770 287 G HN 0.637 nan 8.290 nan 0.000 0.543 288 L N 1.446 122.825 121.223 0.260 0.000 2.334 288 L HA 0.437 4.772 4.340 -0.009 0.000 0.273 288 L C -2.251 174.599 176.870 -0.034 0.000 1.013 288 L CA -2.278 52.626 54.840 0.108 0.000 0.816 288 L CB 2.711 44.786 42.059 0.027 0.000 1.278 288 L HN -0.109 nan 8.230 nan 0.000 0.431 289 P HA 0.234 nan 4.420 nan 0.000 0.286 289 P C -0.543 176.681 177.300 -0.126 0.000 1.261 289 P CA -0.186 62.620 63.100 -0.491 0.000 0.821 289 P CB 2.018 33.140 31.700 -0.963 0.000 1.013 290 G N 1.653 110.476 108.800 0.039 0.000 2.702 290 G HA2 0.321 4.275 3.960 -0.009 0.000 0.254 290 G HA3 0.321 4.275 3.960 -0.009 0.000 0.254 290 G C -0.802 174.211 174.900 0.187 0.000 1.380 290 G CA -0.581 44.575 45.100 0.092 0.000 1.042 290 G HN 0.475 nan 8.290 nan 0.000 0.557 291 E N -0.029 120.300 120.200 0.216 0.000 2.134 291 E HA 0.470 4.814 4.350 -0.009 0.000 0.278 291 E C -1.484 175.381 176.600 0.442 0.000 0.959 291 E CA -0.261 56.306 56.400 0.278 0.000 0.783 291 E CB 1.610 31.469 29.700 0.265 0.000 1.095 291 E HN 0.504 nan 8.360 nan 0.000 0.399 292 Y N 0.207 120.661 120.300 0.257 0.000 2.677 292 Y HA 0.464 5.008 4.550 -0.009 0.000 0.334 292 Y C -1.939 173.981 175.900 0.033 0.000 1.196 292 Y CA -1.457 56.677 58.100 0.057 0.000 1.059 292 Y CB 1.100 39.536 38.460 -0.040 0.000 1.315 292 Y HN 0.562 nan 8.280 nan 0.000 0.455 293 W N 5.739 126.675 121.300 -0.607 0.000 2.411 293 W HA 0.367 5.022 4.660 -0.008 0.000 0.317 293 W C -0.287 176.009 176.519 -0.372 0.000 1.030 293 W CA -1.020 55.955 57.345 -0.616 0.000 1.239 293 W CB 2.176 30.928 29.460 -1.179 0.000 1.304 293 W HN 0.909 nan 8.180 nan 0.000 0.437 294 L N 5.488 126.385 121.223 -0.544 0.000 2.079 294 L HA 0.122 4.457 4.340 -0.009 0.000 0.210 294 L C 0.847 177.489 176.870 -0.379 0.000 1.081 294 L CA 2.631 57.311 54.840 -0.267 0.000 0.752 294 L CB -0.695 41.243 42.059 -0.201 0.000 0.896 294 L HN 0.676 nan 8.230 nan 0.000 0.433 295 G N -1.512 106.931 108.800 -0.595 0.000 3.101 295 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.672 295 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.672 295 G C 0.094 174.841 174.900 -0.256 0.000 1.331 295 G CA -0.051 44.917 45.100 -0.221 0.000 0.925 295 G HN 0.286 nan 8.290 nan 0.000 0.596 296 N N 0.535 119.110 118.700 -0.208 0.000 2.060 296 N HA -0.185 4.550 4.740 -0.009 0.000 0.195 296 N C 1.594 176.865 175.510 -0.398 0.000 1.028 296 N CA 1.643 54.328 53.050 -0.608 0.000 0.861 296 N CB -0.024 37.441 38.487 -1.702 0.000 1.029 296 N HN 0.620 nan 8.380 nan 0.000 0.428 297 D N 0.936 121.216 120.400 -0.200 0.000 2.092 297 D HA -0.137 4.498 4.640 -0.009 0.000 0.193 297 D C 1.794 178.075 176.300 -0.032 0.000 0.994 297 D CA 1.251 55.268 54.000 0.029 0.000 0.828 297 D CB -0.134 40.693 40.800 0.044 0.000 0.963 297 D HN 0.299 nan 8.370 nan 0.000 0.450 298 K N 0.277 120.601 120.400 -0.128 0.000 2.026 298 K HA -0.072 4.243 4.320 -0.009 0.000 0.208 298 K C 2.385 178.943 176.600 -0.070 0.000 1.048 298 K CA 0.713 56.922 56.287 -0.130 0.000 0.929 298 K CB -0.126 32.188 32.500 -0.310 0.000 0.713 298 K HN 0.170 nan 8.250 nan 0.000 0.439 299 I N 0.642 121.136 120.570 -0.126 0.000 2.286 299 I HA -0.300 3.865 4.170 -0.009 0.000 0.248 299 I C 2.655 178.732 176.117 -0.067 0.000 1.115 299 I CA 0.903 62.146 61.300 -0.094 0.000 1.392 299 I CB -0.363 37.565 38.000 -0.120 0.000 1.065 299 I HN 0.183 nan 8.210 nan 0.000 0.418 300 S N 0.349 116.036 115.700 -0.022 0.000 2.351 300 S HA -0.294 4.171 4.470 -0.009 0.000 0.220 300 S C 2.149 176.743 174.600 -0.010 0.000 1.035 300 S CA 1.784 59.999 58.200 0.025 0.000 1.031 300 S CB -0.334 62.963 63.200 0.162 0.000 0.928 300 S HN 0.419 nan 8.310 nan 0.000 0.433 301 Q N 0.651 120.460 119.800 0.014 0.000 2.077 301 Q HA -0.129 4.206 4.340 -0.009 0.000 0.206 301 Q C 2.298 178.295 176.000 -0.005 0.000 0.989 301 Q CA 1.772 57.583 55.803 0.014 0.000 0.853 301 Q CB -0.638 28.123 28.738 0.038 0.000 0.907 301 Q HN 0.647 nan 8.270 nan 0.000 0.418 302 L N 0.395 121.616 121.223 -0.003 0.000 1.970 302 L HA -0.211 4.123 4.340 -0.009 0.000 0.212 302 L C 2.651 179.487 176.870 -0.057 0.000 1.071 302 L CA 2.080 56.914 54.840 -0.009 0.000 0.751 302 L CB -1.019 41.052 42.059 0.020 0.000 0.889 302 L HN 0.379 nan 8.230 nan 0.000 0.432 303 T N -3.107 111.371 114.554 -0.126 0.000 3.025 303 T HA -0.174 4.171 4.350 -0.009 0.000 0.270 303 T C 1.809 176.416 174.700 -0.154 0.000 1.126 303 T CA 0.845 62.820 62.100 -0.208 0.000 1.105 303 T CB -0.222 68.337 68.868 -0.515 0.000 0.884 303 T HN 0.274 nan 8.240 nan 0.000 0.522 304 R N -0.614 119.826 120.500 -0.101 0.000 2.290 304 R HA 0.424 4.759 4.340 -0.009 0.000 0.197 304 R C 2.278 178.547 176.300 -0.051 0.000 0.913 304 R CA 0.059 56.117 56.100 -0.070 0.000 1.040 304 R CB -0.133 30.141 30.300 -0.044 0.000 0.992 304 R HN 0.393 nan 8.270 nan 0.000 0.500 305 M N -0.257 119.314 119.600 -0.047 0.000 2.358 305 M HA -0.019 4.456 4.480 -0.009 0.000 0.264 305 M C 0.738 177.005 176.300 -0.055 0.000 1.064 305 M CA 1.121 56.395 55.300 -0.043 0.000 1.093 305 M CB 0.283 32.858 32.600 -0.041 0.000 1.401 305 M HN 0.241 nan 8.290 nan 0.000 0.440 306 G N -0.648 108.114 108.800 -0.062 0.000 2.316 306 G HA2 0.223 4.178 3.960 -0.009 0.000 0.296 306 G HA3 0.223 4.178 3.960 -0.009 0.000 0.296 306 G C -3.098 171.766 174.900 -0.060 0.000 1.399 306 G CA -1.171 43.889 45.100 -0.067 0.000 0.833 306 G HN -0.132 nan 8.290 nan 0.000 0.565 307 P HA 0.222 nan 4.420 nan 0.000 0.260 307 P C -0.373 176.945 177.300 0.030 0.000 1.172 307 P CA 0.698 63.789 63.100 -0.016 0.000 0.760 307 P CB 0.512 32.231 31.700 0.031 0.000 0.773 308 T N 2.646 117.222 114.554 0.036 0.000 2.881 308 T HA 0.335 4.679 4.350 -0.009 0.000 0.290 308 T C 0.012 174.843 174.700 0.218 0.000 1.000 308 T CA -0.731 61.433 62.100 0.107 0.000 0.978 308 T CB 1.622 70.518 68.868 0.047 0.000 0.997 308 T HN 0.449 nan 8.240 nan 0.000 0.443 309 E N 2.359 122.751 120.200 0.320 0.000 2.250 309 E HA 0.732 5.076 4.350 -0.009 0.000 0.265 309 E C -1.137 175.747 176.600 0.474 0.000 1.033 309 E CA -1.095 55.564 56.400 0.431 0.000 0.888 309 E CB 1.409 31.456 29.700 0.578 0.000 1.151 309 E HN 0.345 nan 8.360 nan 0.000 0.412 310 L N 1.917 123.391 121.223 0.418 0.000 2.438 310 L HA 0.442 4.777 4.340 -0.009 0.000 0.270 310 L C -2.021 174.856 176.870 0.012 0.000 0.972 310 L CA -0.974 54.014 54.840 0.246 0.000 0.831 310 L CB 1.864 43.888 42.059 -0.058 0.000 1.273 310 L HN 0.640 nan 8.230 nan 0.000 0.405 311 L N 6.361 127.477 121.223 -0.179 0.000 2.316 311 L HA 0.637 4.971 4.340 -0.009 0.000 0.280 311 L C -1.216 175.418 176.870 -0.392 0.000 1.006 311 L CA -0.158 54.334 54.840 -0.581 0.000 0.836 311 L CB 1.084 42.429 42.059 -1.189 0.000 1.221 311 L HN 0.605 nan 8.230 nan 0.000 0.418 312 I N 4.650 125.026 120.570 -0.323 0.000 2.321 312 I HA 0.389 4.554 4.170 -0.009 0.000 0.291 312 I C -0.201 175.664 176.117 -0.419 0.000 0.998 312 I CA -0.408 60.710 61.300 -0.304 0.000 1.227 312 I CB 1.364 39.209 38.000 -0.258 0.000 1.368 312 I HN 0.610 nan 8.210 nan 0.000 0.466 313 E N 7.711 127.682 120.200 -0.382 0.000 2.238 313 E HA 0.724 5.069 4.350 -0.009 0.000 0.267 313 E C -0.834 175.548 176.600 -0.364 0.000 0.887 313 E CA -0.825 55.343 56.400 -0.387 0.000 0.769 313 E CB 2.620 32.124 29.700 -0.327 0.000 1.187 313 E HN 0.526 nan 8.360 nan 0.000 0.416 314 M N -0.004 119.355 119.600 -0.402 0.000 2.622 314 M HA 0.614 5.088 4.480 -0.009 0.000 0.276 314 M C -1.485 174.654 176.300 -0.267 0.000 1.265 314 M CA -0.860 54.250 55.300 -0.316 0.000 0.850 314 M CB 2.739 35.132 32.600 -0.345 0.000 1.720 314 M HN 0.411 nan 8.290 nan 0.000 0.465 315 E N 1.564 121.712 120.200 -0.087 0.000 2.321 315 E HA 0.327 4.672 4.350 -0.009 0.000 0.278 315 E C -1.921 174.778 176.600 0.165 0.000 0.902 315 E CA -0.573 55.842 56.400 0.025 0.000 0.758 315 E CB 2.315 31.964 29.700 -0.084 0.000 1.213 315 E HN 0.822 nan 8.360 nan 0.000 0.426 316 D N 1.685 122.306 120.400 0.368 0.000 2.451 316 D HA 0.080 4.715 4.640 -0.009 0.000 0.259 316 D C 0.402 176.768 176.300 0.110 0.000 1.201 316 D CA -0.346 53.849 54.000 0.324 0.000 1.028 316 D CB 0.243 41.107 40.800 0.106 0.000 1.095 316 D HN 0.519 nan 8.370 nan 0.000 0.539 317 W N -0.893 120.520 121.300 0.187 0.000 3.204 317 W HA 0.206 4.861 4.660 -0.008 0.000 0.249 317 W C 1.243 177.788 176.519 0.043 0.000 1.322 317 W CA -0.093 57.272 57.345 0.034 0.000 1.593 317 W CB -0.065 29.355 29.460 -0.067 0.000 1.122 317 W HN 0.262 nan 8.180 nan 0.000 0.710 318 K N -0.362 120.165 120.400 0.212 0.000 2.399 318 K HA 0.283 4.598 4.320 -0.009 0.000 0.204 318 K C 1.443 178.096 176.600 0.089 0.000 1.023 318 K CA 0.487 56.854 56.287 0.134 0.000 1.127 318 K CB 0.584 33.144 32.500 0.099 0.000 0.856 318 K HN 0.055 nan 8.250 nan 0.000 0.514 319 G N 1.433 110.274 108.800 0.069 0.000 2.176 319 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.253 319 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.253 319 G C -0.269 174.669 174.900 0.063 0.000 0.979 319 G CA -0.013 45.111 45.100 0.041 0.000 0.641 319 G HN 0.302 nan 8.290 nan 0.000 0.530 320 D N 0.868 121.345 120.400 0.130 0.000 2.339 320 D HA 0.545 5.180 4.640 -0.009 0.000 0.245 320 D C 0.592 176.996 176.300 0.173 0.000 1.115 320 D CA 0.474 54.587 54.000 0.188 0.000 0.917 320 D CB 0.931 41.919 40.800 0.314 0.000 1.192 320 D HN 0.408 nan 8.370 nan 0.000 0.428 321 K N 0.089 120.502 120.400 0.021 0.000 2.426 321 K HA 0.630 4.945 4.320 -0.009 0.000 0.251 321 K C -1.050 175.329 176.600 -0.369 0.000 0.941 321 K CA -0.989 55.184 56.287 -0.190 0.000 0.808 321 K CB 2.644 35.052 32.500 -0.154 0.000 1.265 321 K HN 0.259 nan 8.250 nan 0.000 0.432 322 V N -1.187 118.345 119.914 -0.635 0.000 2.932 322 V HA 0.578 4.693 4.120 -0.009 0.000 0.307 322 V C -1.162 174.582 176.094 -0.584 0.000 1.147 322 V CA -1.157 60.749 62.300 -0.656 0.000 0.951 322 V CB 1.619 32.816 31.823 -1.043 0.000 1.031 322 V HN 0.845 nan 8.190 nan 0.000 0.426 323 K N 2.835 122.982 120.400 -0.422 0.000 2.185 323 K HA 0.989 5.304 4.320 -0.009 0.000 0.240 323 K C -0.503 175.893 176.600 -0.341 0.000 0.983 323 K CA -0.468 55.587 56.287 -0.387 0.000 0.873 323 K CB 2.406 34.735 32.500 -0.284 0.000 1.118 323 K HN 1.433 nan 8.250 nan 0.000 0.441 324 A N 2.044 124.665 122.820 -0.332 0.000 2.411 324 A HA 0.305 4.620 4.320 -0.009 0.000 0.285 324 A C -1.600 175.832 177.584 -0.253 0.000 1.129 324 A CA -0.720 51.206 52.037 -0.185 0.000 0.736 324 A CB 0.548 19.480 19.000 -0.113 0.000 1.186 324 A HN 0.740 nan 8.150 nan 0.000 0.445 325 H N 1.270 120.100 119.070 -0.400 0.000 2.463 325 H HA 0.563 5.113 4.556 -0.008 0.000 0.332 325 H C -1.708 173.407 175.328 -0.354 0.000 1.127 325 H CA 0.008 55.891 56.048 -0.275 0.000 1.238 325 H CB 1.300 30.934 29.762 -0.212 0.000 1.478 325 H HN 0.597 nan 8.280 nan 0.000 0.499 326 Y N 1.898 122.366 120.300 0.280 0.000 2.373 326 Y HA 0.175 4.719 4.550 -0.009 0.000 0.327 326 Y C 1.325 177.382 175.900 0.262 0.000 1.036 326 Y CA -0.340 57.905 58.100 0.241 0.000 1.265 326 Y CB 1.749 40.297 38.460 0.147 0.000 1.108 326 Y HN 0.898 nan 8.280 nan 0.000 0.471 327 G N 2.314 111.315 108.800 0.336 0.000 2.556 327 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.220 327 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.220 327 G C 0.755 175.667 174.900 0.019 0.000 1.156 327 G CA 0.985 46.195 45.100 0.182 0.000 0.766 327 G HN 0.805 nan 8.290 nan 0.000 0.583 328 G N -1.221 107.615 108.800 0.059 0.000 2.530 328 G HA2 0.528 4.483 3.960 -0.009 0.000 0.316 328 G HA3 0.528 4.483 3.960 -0.009 0.000 0.316 328 G C -1.844 173.159 174.900 0.173 0.000 1.298 328 G CA -0.628 44.483 45.100 0.019 0.000 0.948 328 G HN 0.268 nan 8.290 nan 0.000 0.486 329 F N 2.347 122.278 119.950 -0.031 0.000 2.588 329 F HA 0.771 5.293 4.527 -0.009 0.000 0.314 329 F C -0.448 175.310 175.800 -0.070 0.000 1.134 329 F CA -0.902 57.058 58.000 -0.067 0.000 0.961 329 F CB 2.217 41.205 39.000 -0.020 0.000 1.239 329 F HN 0.728 nan 8.300 nan 0.000 0.448 330 T N 2.198 116.471 114.554 -0.468 0.000 2.894 330 T HA 0.782 5.127 4.350 -0.009 0.000 0.309 330 T C -1.947 172.440 174.700 -0.521 0.000 1.208 330 T CA -0.861 60.925 62.100 -0.523 0.000 1.016 330 T CB 1.536 70.273 68.868 -0.219 0.000 1.192 330 T HN 0.566 nan 8.240 nan 0.000 0.491 331 V N 2.773 122.463 119.914 -0.373 0.000 2.488 331 V HA 0.387 4.502 4.120 -0.009 0.000 0.293 331 V C -0.477 175.649 176.094 0.053 0.000 1.027 331 V CA -0.905 61.337 62.300 -0.097 0.000 0.862 331 V CB 1.665 33.488 31.823 -0.000 0.000 1.008 331 V HN 0.910 nan 8.190 nan 0.000 0.428 332 Q N 2.850 122.721 119.800 0.119 0.000 2.524 332 Q HA 0.156 4.491 4.340 -0.009 0.000 0.246 332 Q C 0.458 176.573 176.000 0.191 0.000 1.063 332 Q CA 0.018 55.897 55.803 0.125 0.000 0.945 332 Q CB 0.470 29.284 28.738 0.128 0.000 1.292 332 Q HN 0.951 nan 8.270 nan 0.000 0.518 333 N N -0.573 118.192 118.700 0.108 0.000 2.288 333 N HA -0.111 4.624 4.740 -0.009 0.000 0.237 333 N C 0.763 176.142 175.510 -0.220 0.000 1.311 333 N CA 0.141 53.235 53.050 0.074 0.000 0.909 333 N CB 0.364 38.880 38.487 0.048 0.000 1.167 333 N HN 0.707 nan 8.380 nan 0.000 0.476 334 E N -0.224 119.713 120.200 -0.438 0.000 2.049 334 E HA -0.292 4.053 4.350 -0.009 0.000 0.198 334 E C 1.689 178.106 176.600 -0.306 0.000 1.007 334 E CA 1.972 57.890 56.400 -0.804 0.000 0.809 334 E CB -0.593 28.976 29.700 -0.218 0.000 0.749 334 E HN 0.687 nan 8.360 nan 0.000 0.450 335 A N 0.546 123.290 122.820 -0.128 0.000 2.139 335 A HA -0.178 4.137 4.320 -0.009 0.000 0.221 335 A C 1.609 179.158 177.584 -0.057 0.000 1.159 335 A CA 1.512 53.508 52.037 -0.068 0.000 0.662 335 A CB -0.358 18.623 19.000 -0.031 0.000 0.796 335 A HN 0.306 nan 8.150 nan 0.000 0.463 336 N N -0.576 118.100 118.700 -0.040 0.000 2.328 336 N HA 0.127 4.862 4.740 -0.009 0.000 0.247 336 N C -0.606 175.006 175.510 0.169 0.000 1.165 336 N CA 0.025 53.115 53.050 0.066 0.000 0.873 336 N CB 0.359 38.915 38.487 0.114 0.000 1.125 336 N HN 0.376 nan 8.380 nan 0.000 0.513 337 K N 0.175 120.604 120.400 0.047 0.000 3.035 337 K HA -0.236 4.079 4.320 -0.009 0.000 0.262 337 K C -0.791 176.128 176.600 0.532 0.000 1.024 337 K CA 0.264 56.705 56.287 0.255 0.000 0.748 337 K CB -1.961 30.601 32.500 0.103 0.000 1.247 337 K HN 0.261 nan 8.250 nan 0.000 0.482 338 Y N -1.800 118.761 120.300 0.434 0.000 3.305 338 Y HA -0.341 4.204 4.550 -0.009 0.000 0.214 338 Y C 0.970 177.213 175.900 0.573 0.000 1.185 338 Y CA 1.372 59.708 58.100 0.394 0.000 1.326 338 Y CB -2.112 36.488 38.460 0.233 0.000 1.367 338 Y HN 0.533 nan 8.280 nan 0.000 0.588 339 Q N 0.779 120.918 119.800 0.565 0.000 2.304 339 Q HA 0.230 4.565 4.340 -0.009 0.000 0.301 339 Q C 0.217 176.302 176.000 0.142 0.000 1.063 339 Q CA 0.083 56.089 55.803 0.338 0.000 0.947 339 Q CB 0.479 29.288 28.738 0.119 0.000 1.201 339 Q HN 0.607 nan 8.270 nan 0.000 0.389 340 I N 2.252 122.751 120.570 -0.118 0.000 2.577 340 I HA 0.412 4.577 4.170 -0.009 0.000 0.305 340 I C -0.907 175.045 176.117 -0.276 0.000 0.986 340 I CA -0.217 60.831 61.300 -0.420 0.000 1.189 340 I CB 1.766 39.004 38.000 -1.270 0.000 1.355 340 I HN 0.607 nan 8.210 nan 0.000 0.476 341 S N 5.812 121.396 115.700 -0.192 0.000 2.546 341 S HA 0.779 5.244 4.470 -0.009 0.000 0.272 341 S C -1.232 173.334 174.600 -0.057 0.000 1.140 341 S CA -0.480 57.645 58.200 -0.126 0.000 0.920 341 S CB 1.428 64.572 63.200 -0.092 0.000 1.083 341 S HN 0.609 nan 8.310 nan 0.000 0.476 342 V N 1.963 121.817 119.914 -0.099 0.000 3.147 342 V HA 0.927 5.041 4.120 -0.009 0.000 0.306 342 V C -1.013 175.082 176.094 0.003 0.000 1.209 342 V CA -1.068 61.174 62.300 -0.096 0.000 1.023 342 V CB 1.434 32.962 31.823 -0.492 0.000 1.059 342 V HN 1.094 nan 8.190 nan 0.000 0.435 343 N N -0.544 118.240 118.700 0.141 0.000 3.339 343 N HA 0.437 5.172 4.740 -0.009 0.000 0.275 343 N C -0.954 174.721 175.510 0.276 0.000 1.514 343 N CA -0.736 52.431 53.050 0.194 0.000 0.879 343 N CB 0.752 39.286 38.487 0.079 0.000 1.557 343 N HN 0.777 nan 8.380 nan 0.000 0.524 344 K N -1.366 119.151 120.400 0.196 0.000 3.257 344 K HA -0.281 4.033 4.320 -0.009 0.000 0.270 344 K C -1.180 175.532 176.600 0.187 0.000 0.984 344 K CA 0.399 56.778 56.287 0.154 0.000 0.739 344 K CB -1.696 30.848 32.500 0.074 0.000 1.351 344 K HN 0.499 nan 8.250 nan 0.000 0.463 345 Y N 2.112 122.482 120.300 0.118 0.000 2.457 345 Y HA 0.147 4.692 4.550 -0.009 0.000 0.341 345 Y C 0.451 176.321 175.900 -0.051 0.000 1.240 345 Y CA 0.289 58.358 58.100 -0.050 0.000 1.437 345 Y CB 0.653 39.095 38.460 -0.029 0.000 1.328 345 Y HN 0.326 nan 8.280 nan 0.000 0.588 346 R N 3.586 123.321 120.500 -1.274 0.000 2.764 346 R HA 0.660 4.995 4.340 -0.009 0.000 0.250 346 R C -1.298 174.434 176.300 -0.946 0.000 1.122 346 R CA -0.247 55.297 56.100 -0.927 0.000 1.022 346 R CB 0.886 30.953 30.300 -0.388 0.000 1.266 346 R HN 1.084 nan 8.270 nan 0.000 0.454 347 G N 0.302 108.692 108.800 -0.683 0.000 2.392 347 G HA2 0.306 4.261 3.960 -0.009 0.000 0.260 347 G HA3 0.306 4.261 3.960 -0.009 0.000 0.260 347 G C -0.144 174.673 174.900 -0.139 0.000 1.226 347 G CA -0.090 44.798 45.100 -0.353 0.000 0.913 347 G HN 0.859 nan 8.290 nan 0.000 0.483 348 T N -3.216 111.276 114.554 -0.102 0.000 2.993 348 T HA 0.502 4.847 4.350 -0.009 0.000 0.260 348 T C 1.953 176.598 174.700 -0.091 0.000 0.939 348 T CA 1.520 63.576 62.100 -0.074 0.000 0.886 348 T CB 0.648 69.434 68.868 -0.136 0.000 1.209 348 T HN 1.495 nan 8.240 nan 0.000 0.518 349 A N 1.491 124.225 122.820 -0.144 0.000 2.169 349 A HA 0.647 4.962 4.320 -0.009 0.000 0.212 349 A C 1.462 179.224 177.584 0.297 0.000 1.153 349 A CA 0.501 52.408 52.037 -0.216 0.000 0.756 349 A CB -0.948 17.703 19.000 -0.581 0.000 0.813 349 A HN 1.654 nan 8.150 nan 0.000 0.471 350 G N -0.506 108.528 108.800 0.390 0.000 3.039 350 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.686 350 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.686 350 G C -0.383 174.666 174.900 0.250 0.000 1.066 350 G CA -0.160 45.158 45.100 0.363 0.000 0.774 350 G HN 0.600 nan 8.290 nan 0.000 0.591 351 N N 1.397 119.882 118.700 -0.358 0.000 2.819 351 N HA 0.401 5.136 4.740 -0.009 0.000 0.284 351 N C 1.618 176.995 175.510 -0.221 0.000 1.196 351 N CA 0.433 53.042 53.050 -0.734 0.000 1.114 351 N CB -0.052 37.646 38.487 -1.315 0.000 1.437 351 N HN 0.919 nan 8.380 nan 0.000 0.518 352 A N 3.172 125.895 122.820 -0.162 0.000 2.119 352 A HA 0.019 4.334 4.320 -0.009 0.000 0.216 352 A C 1.846 179.383 177.584 -0.079 0.000 1.152 352 A CA 0.431 52.283 52.037 -0.308 0.000 0.708 352 A CB -0.036 18.424 19.000 -0.900 0.000 0.805 352 A HN 0.624 nan 8.150 nan 0.000 0.460 353 L N -1.468 119.797 121.223 0.069 0.000 2.127 353 L HA -0.067 4.268 4.340 -0.009 0.000 0.203 353 L C 2.719 179.612 176.870 0.038 0.000 1.080 353 L CA 1.078 55.995 54.840 0.128 0.000 0.768 353 L CB -0.519 41.522 42.059 -0.031 0.000 0.924 353 L HN 0.399 nan 8.230 nan 0.000 0.444 354 M N -0.617 119.008 119.600 0.042 0.000 2.257 354 M HA -0.064 4.411 4.480 -0.009 0.000 0.260 354 M C 1.768 178.057 176.300 -0.019 0.000 1.102 354 M CA 1.244 56.552 55.300 0.013 0.000 1.169 354 M CB -0.411 32.236 32.600 0.079 0.000 1.323 354 M HN 0.104 nan 8.290 nan 0.000 0.447 355 D N 0.262 120.640 120.400 -0.037 0.000 2.085 355 D HA 0.150 4.784 4.640 -0.009 0.000 0.199 355 D C 1.219 177.484 176.300 -0.057 0.000 0.981 355 D CA 1.597 55.570 54.000 -0.045 0.000 0.834 355 D CB -0.299 40.468 40.800 -0.056 0.000 0.992 355 D HN 0.464 nan 8.370 nan 0.000 0.457 356 G N -0.415 108.339 108.800 -0.076 0.000 2.343 356 G HA2 0.277 4.232 3.960 -0.009 0.000 0.562 356 G HA3 0.277 4.232 3.960 -0.009 0.000 0.562 356 G C -0.878 173.976 174.900 -0.076 0.000 1.269 356 G CA -0.291 44.755 45.100 -0.089 0.000 1.011 356 G HN 0.441 nan 8.290 nan 0.000 0.498 357 A N 0.043 122.824 122.820 -0.065 0.000 2.548 357 A HA 0.564 4.879 4.320 -0.009 0.000 0.247 357 A C 1.655 179.227 177.584 -0.019 0.000 1.067 357 A CA 1.326 53.340 52.037 -0.039 0.000 0.757 357 A CB 0.174 19.156 19.000 -0.030 0.000 0.996 357 A HN 1.703 nan 8.150 nan 0.000 0.504 358 S N 1.230 116.931 115.700 0.001 0.000 2.368 358 S HA -0.139 4.326 4.470 -0.009 0.000 0.224 358 S C 1.893 176.503 174.600 0.017 0.000 1.029 358 S CA 1.458 59.668 58.200 0.017 0.000 0.988 358 S CB -0.184 63.042 63.200 0.043 0.000 0.838 358 S HN 0.916 nan 8.310 nan 0.000 0.462 359 Q N 1.296 121.108 119.800 0.020 0.000 2.408 359 Q HA 0.132 4.467 4.340 -0.009 0.000 0.214 359 Q C 0.105 176.110 176.000 0.009 0.000 0.957 359 Q CA 0.393 56.206 55.803 0.018 0.000 0.965 359 Q CB -0.635 28.118 28.738 0.025 0.000 0.991 359 Q HN 0.448 nan 8.270 nan 0.000 0.505 360 L N -0.050 121.175 121.223 0.003 0.000 2.283 360 L HA 0.667 5.001 4.340 -0.009 0.000 0.259 360 L C -0.171 176.698 176.870 -0.002 0.000 1.027 360 L CA -1.042 53.796 54.840 -0.003 0.000 0.828 360 L CB 1.942 43.993 42.059 -0.014 0.000 1.380 360 L HN 0.036 nan 8.230 nan 0.000 0.425 361 M N -0.155 119.444 119.600 -0.001 0.000 2.575 361 M HA 0.479 4.954 4.480 -0.009 0.000 0.284 361 M C 0.359 176.660 176.300 0.001 0.000 1.253 361 M CA -0.173 55.128 55.300 0.001 0.000 0.861 361 M CB 1.906 34.508 32.600 0.004 0.000 1.733 361 M HN 0.798 nan 8.290 nan 0.000 0.462 362 G N 1.406 110.207 108.800 0.003 0.000 2.578 362 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.284 362 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.284 362 G C 0.600 175.503 174.900 0.005 0.000 1.283 362 G CA 0.836 45.939 45.100 0.005 0.000 0.944 362 G HN 0.924 nan 8.290 nan 0.000 0.558 363 E N 0.098 120.305 120.200 0.011 0.000 2.233 363 E HA -0.232 4.113 4.350 -0.009 0.000 0.199 363 E C 2.352 178.961 176.600 0.015 0.000 1.004 363 E CA 1.754 58.165 56.400 0.018 0.000 0.819 363 E CB -0.214 29.504 29.700 0.029 0.000 0.738 363 E HN 0.487 nan 8.360 nan 0.000 0.478 364 N N 0.084 118.789 118.700 0.009 0.000 2.166 364 N HA -0.169 4.566 4.740 -0.009 0.000 0.186 364 N C 1.726 177.222 175.510 -0.023 0.000 1.019 364 N CA 1.231 54.280 53.050 -0.003 0.000 0.856 364 N CB -0.170 38.316 38.487 -0.002 0.000 0.993 364 N HN 0.148 nan 8.380 nan 0.000 0.426 365 R N 0.109 120.597 120.500 -0.020 0.000 2.052 365 R HA 0.029 4.364 4.340 -0.009 0.000 0.226 365 R C 1.497 177.772 176.300 -0.042 0.000 1.145 365 R CA 1.471 57.552 56.100 -0.032 0.000 0.952 365 R CB -0.557 29.730 30.300 -0.021 0.000 0.847 365 R HN 0.047 nan 8.270 nan 0.000 0.431 366 T N 2.428 116.966 114.554 -0.027 0.000 2.822 366 T HA -0.184 4.161 4.350 -0.009 0.000 0.270 366 T C 1.546 176.225 174.700 -0.034 0.000 1.064 366 T CA 1.834 63.918 62.100 -0.027 0.000 1.131 366 T CB -0.211 68.652 68.868 -0.008 0.000 0.858 366 T HN 0.503 nan 8.240 nan 0.000 0.483 367 M N 1.000 120.583 119.600 -0.028 0.000 2.561 367 M HA 0.179 4.654 4.480 -0.009 0.000 0.238 367 M C 1.211 177.459 176.300 -0.087 0.000 1.131 367 M CA 0.670 55.956 55.300 -0.023 0.000 1.046 367 M CB -0.366 32.249 32.600 0.024 0.000 1.532 367 M HN 0.072 nan 8.290 nan 0.000 0.497 368 T N -1.471 113.006 114.554 -0.127 0.000 3.215 368 T HA 0.460 4.805 4.350 -0.009 0.000 0.271 368 T C 0.150 174.646 174.700 -0.339 0.000 1.012 368 T CA -0.501 61.475 62.100 -0.207 0.000 0.899 368 T CB -0.407 68.369 68.868 -0.152 0.000 1.089 368 T HN 0.379 nan 8.240 nan 0.000 0.552 369 I N 2.392 122.805 120.570 -0.261 0.000 2.325 369 I HA 0.299 4.463 4.170 -0.009 0.000 0.291 369 I C 1.294 177.236 176.117 -0.291 0.000 1.019 369 I CA -0.899 60.258 61.300 -0.240 0.000 1.302 369 I CB 0.986 38.920 38.000 -0.111 0.000 1.401 369 I HN 0.272 nan 8.210 nan 0.000 0.485 370 H N 3.467 122.538 119.070 0.001 0.000 2.431 370 H HA 0.021 4.571 4.556 -0.009 0.000 0.295 370 H C 0.777 176.035 175.328 -0.116 0.000 1.038 370 H CA 0.220 56.260 56.048 -0.013 0.000 1.360 370 H CB -0.037 29.742 29.762 0.029 0.000 1.433 370 H HN 0.539 nan 8.280 nan 0.000 0.536 371 N N 0.682 119.357 118.700 -0.042 0.000 2.292 371 N HA -0.046 4.689 4.740 -0.009 0.000 0.258 371 N C 1.264 176.700 175.510 -0.123 0.000 1.261 371 N CA 1.537 54.512 53.050 -0.126 0.000 0.845 371 N CB 0.217 38.644 38.487 -0.101 0.000 1.064 371 N HN 0.568 nan 8.380 nan 0.000 0.471 372 G N 2.338 111.036 108.800 -0.169 0.000 2.225 372 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.254 372 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.254 372 G C 0.249 174.988 174.900 -0.268 0.000 0.988 372 G CA 0.478 45.465 45.100 -0.187 0.000 0.625 372 G HN 0.544 nan 8.290 nan 0.000 0.527 373 M N -0.074 119.424 119.600 -0.169 0.000 2.157 373 M HA 0.641 5.116 4.480 -0.009 0.000 0.304 373 M C 0.577 176.849 176.300 -0.045 0.000 1.171 373 M CA -0.539 54.703 55.300 -0.096 0.000 1.157 373 M CB -0.300 32.376 32.600 0.128 0.000 1.403 373 M HN 0.003 nan 8.290 nan 0.000 0.473 374 F N -0.289 119.864 119.950 0.338 0.000 2.440 374 F HA 0.450 4.972 4.527 -0.009 0.000 0.328 374 F C -0.114 175.925 175.800 0.398 0.000 1.070 374 F CA -0.745 57.496 58.000 0.402 0.000 1.011 374 F CB 0.674 39.840 39.000 0.276 0.000 1.226 374 F HN 0.286 nan 8.300 nan 0.000 0.491 375 F N 1.556 121.765 119.950 0.431 0.000 2.394 375 F HA 0.548 5.070 4.527 -0.009 0.000 0.340 375 F C -0.138 175.846 175.800 0.306 0.000 1.105 375 F CA -0.195 57.776 58.000 -0.048 0.000 1.124 375 F CB 0.588 39.383 39.000 -0.340 0.000 1.145 375 F HN 0.413 nan 8.300 nan 0.000 0.505 376 S N 2.442 117.998 115.700 -0.241 0.000 2.546 376 S HA 0.767 5.232 4.470 -0.009 0.000 0.274 376 S C -0.568 173.987 174.600 -0.075 0.000 1.121 376 S CA -0.789 57.494 58.200 0.138 0.000 0.887 376 S CB 1.655 64.974 63.200 0.198 0.000 1.094 376 S HN 0.770 nan 8.310 nan 0.000 0.474 377 T N -1.462 113.185 114.554 0.154 0.000 2.888 377 T HA 0.511 4.855 4.350 -0.009 0.000 0.288 377 T C 0.547 175.299 174.700 0.087 0.000 1.063 377 T CA -0.856 61.274 62.100 0.049 0.000 1.010 377 T CB 0.423 69.331 68.868 0.067 0.000 1.214 377 T HN 0.827 nan 8.240 nan 0.000 0.533 378 Y N 0.333 120.686 120.300 0.088 0.000 2.716 378 Y HA 0.148 4.693 4.550 -0.007 0.000 0.302 378 Y C 0.993 176.927 175.900 0.057 0.000 1.160 378 Y CA 0.668 58.795 58.100 0.046 0.000 1.362 378 Y CB -0.634 37.848 38.460 0.035 0.000 0.988 378 Y HN 0.699 nan 8.280 nan 0.000 0.546 379 D N -0.325 120.055 120.400 -0.034 0.000 2.540 379 D HA 0.180 4.815 4.640 -0.009 0.000 0.229 379 D C -0.300 176.001 176.300 0.002 0.000 1.250 379 D CA -0.312 53.694 54.000 0.010 0.000 0.817 379 D CB 0.109 40.866 40.800 -0.072 0.000 1.060 379 D HN 0.240 nan 8.370 nan 0.000 0.508 380 R N 1.221 121.734 120.500 0.021 0.000 2.912 380 R HA 0.168 4.503 4.340 -0.009 0.000 0.278 380 R C -1.910 174.387 176.300 -0.005 0.000 1.533 380 R CA -0.346 55.712 56.100 -0.069 0.000 1.061 380 R CB 0.319 30.502 30.300 -0.194 0.000 1.313 380 R HN -0.142 nan 8.270 nan 0.000 0.443 381 D N 1.993 122.382 120.400 -0.017 0.000 2.325 381 D HA 0.193 4.828 4.640 -0.009 0.000 0.251 381 D C -0.502 175.814 176.300 0.027 0.000 1.196 381 D CA 0.238 54.257 54.000 0.031 0.000 0.866 381 D CB 0.855 41.676 40.800 0.034 0.000 1.101 381 D HN 0.504 nan 8.370 nan 0.000 0.476 382 N N 2.873 121.638 118.700 0.108 0.000 2.307 382 N HA 0.038 4.772 4.740 -0.009 0.000 0.248 382 N C -0.711 174.959 175.510 0.265 0.000 1.322 382 N CA -0.364 52.771 53.050 0.142 0.000 0.861 382 N CB 0.522 39.121 38.487 0.186 0.000 1.303 382 N HN 0.513 nan 8.380 nan 0.000 0.498 383 D N -0.918 119.621 120.400 0.232 0.000 2.384 383 D HA 0.175 4.810 4.640 -0.009 0.000 0.244 383 D C 1.421 177.888 176.300 0.278 0.000 1.251 383 D CA -0.348 53.813 54.000 0.268 0.000 0.961 383 D CB 0.370 41.296 40.800 0.209 0.000 1.116 383 D HN -0.020 nan 8.370 nan 0.000 0.484 384 G N -1.323 107.643 108.800 0.277 0.000 3.262 384 G HA2 -0.047 3.908 3.960 -0.009 0.000 0.228 384 G HA3 -0.047 3.908 3.960 -0.009 0.000 0.228 384 G C -0.396 174.742 174.900 0.396 0.000 1.197 384 G CA -0.746 44.519 45.100 0.275 0.000 0.819 384 G HN 0.494 nan 8.290 nan 0.000 0.531 385 W N 1.620 122.953 121.300 0.056 0.000 2.289 385 W HA 0.506 5.161 4.660 -0.009 0.000 0.342 385 W C -0.834 175.699 176.519 0.023 0.000 0.958 385 W CA -0.943 56.418 57.345 0.027 0.000 1.492 385 W CB 0.468 29.933 29.460 0.008 0.000 1.336 385 W HN -0.183 nan 8.180 nan 0.000 0.371 386 L N 5.830 127.042 121.223 -0.019 0.000 2.265 386 L HA 0.512 4.846 4.340 -0.009 0.000 0.288 386 L C 0.478 177.207 176.870 -0.234 0.000 1.058 386 L CA 0.271 55.062 54.840 -0.083 0.000 0.809 386 L CB 1.209 43.241 42.059 -0.045 0.000 1.179 386 L HN 0.271 nan 8.230 nan 0.000 0.429 387 T N 0.329 114.779 114.554 -0.174 0.000 2.669 387 T HA 0.163 4.508 4.350 -0.009 0.000 0.283 387 T C 0.012 174.648 174.700 -0.106 0.000 1.967 387 T CA -0.109 61.874 62.100 -0.194 0.000 0.941 387 T CB 1.045 69.713 68.868 -0.334 0.000 2.124 387 T HN 0.393 nan 8.240 nan 0.000 0.439 388 S N 0.162 115.807 115.700 -0.092 0.000 2.578 388 S HA 0.261 4.725 4.470 -0.009 0.000 0.228 388 S C -0.015 174.566 174.600 -0.032 0.000 1.022 388 S CA -0.301 57.868 58.200 -0.051 0.000 0.967 388 S CB 0.276 63.448 63.200 -0.046 0.000 0.914 388 S HN 0.660 nan 8.310 nan 0.000 0.515 389 D N 3.730 124.108 120.400 -0.037 0.000 2.356 389 D HA 0.075 4.710 4.640 -0.009 0.000 0.272 389 D C -2.294 174.020 176.300 0.023 0.000 1.337 389 D CA -1.148 52.850 54.000 -0.004 0.000 0.970 389 D CB 0.881 41.684 40.800 0.004 0.000 1.092 389 D HN 0.097 nan 8.370 nan 0.000 0.516 390 P HA 0.028 nan 4.420 nan 0.000 0.299 390 P C 0.340 177.657 177.300 0.030 0.000 1.515 390 P CA 0.458 63.572 63.100 0.023 0.000 0.770 390 P CB 0.202 31.912 31.700 0.016 0.000 1.614 391 R N -1.389 119.137 120.500 0.045 0.000 2.773 391 R HA 0.124 4.459 4.340 -0.009 0.000 0.196 391 R C 1.114 177.454 176.300 0.066 0.000 0.938 391 R CA -0.255 55.868 56.100 0.039 0.000 1.265 391 R CB -0.040 30.284 30.300 0.041 0.000 1.668 391 R HN -0.071 nan 8.270 nan 0.000 0.583 392 K N 2.247 122.731 120.400 0.140 0.000 2.616 392 K HA 0.010 4.325 4.320 -0.009 0.000 0.192 392 K C 0.306 177.079 176.600 0.288 0.000 1.031 392 K CA 0.661 57.112 56.287 0.274 0.000 1.004 392 K CB -0.192 32.583 32.500 0.459 0.000 0.810 392 K HN 0.389 nan 8.250 nan 0.000 0.497 393 Q N -0.504 119.386 119.800 0.151 0.000 2.428 393 Q HA -0.044 4.291 4.340 -0.009 0.000 0.276 393 Q C 1.050 176.977 176.000 -0.122 0.000 1.059 393 Q CA -0.193 55.649 55.803 0.065 0.000 0.923 393 Q CB 0.577 29.330 28.738 0.025 0.000 1.283 393 Q HN 0.112 nan 8.270 nan 0.000 0.447 394 c N 0.359 118.817 118.600 -0.237 0.000 2.464 394 c HA -0.011 4.554 4.570 -0.009 0.000 0.278 394 c C 1.415 175.109 174.090 -0.660 0.000 1.375 394 c CA 0.200 56.234 56.329 -0.492 0.000 1.761 394 c CB -0.152 41.983 42.510 -0.625 0.000 1.944 394 c HN 0.703 nan 8.230 nan 0.000 0.509 395 S N 0.737 116.157 115.700 -0.467 0.000 2.594 395 S HA 0.447 4.912 4.470 -0.009 0.000 0.322 395 S C -0.481 174.084 174.600 -0.057 0.000 1.085 395 S CA -0.465 57.583 58.200 -0.252 0.000 1.116 395 S CB -0.006 63.155 63.200 -0.065 0.000 0.979 395 S HN 0.425 nan 8.310 nan 0.000 0.465 396 K N 2.068 122.397 120.400 -0.118 0.000 2.267 396 K HA 0.346 4.661 4.320 -0.009 0.000 0.236 396 K C 0.004 176.460 176.600 -0.239 0.000 1.030 396 K CA -0.981 55.145 56.287 -0.269 0.000 0.930 396 K CB 0.678 32.697 32.500 -0.802 0.000 1.182 396 K HN 0.654 nan 8.250 nan 0.000 0.474 397 E N 1.279 121.242 120.200 -0.396 0.000 2.568 397 E HA -0.225 4.119 4.350 -0.009 0.000 0.262 397 E C -0.478 175.899 176.600 -0.371 0.000 0.961 397 E CA 0.731 56.673 56.400 -0.762 0.000 0.945 397 E CB 0.180 29.665 29.700 -0.358 0.000 0.924 397 E HN 0.514 nan 8.360 nan 0.000 0.467 398 D N 1.290 121.340 120.400 -0.584 0.000 3.046 398 D HA -0.140 4.495 4.640 -0.009 0.000 0.210 398 D C -0.044 176.321 176.300 0.108 0.000 1.124 398 D CA 1.334 55.292 54.000 -0.071 0.000 0.986 398 D CB -1.143 39.631 40.800 -0.043 0.000 1.118 398 D HN 0.580 nan 8.370 nan 0.000 0.416 399 G N -0.172 108.719 108.800 0.152 0.000 2.415 399 G HA2 0.531 4.486 3.960 -0.009 0.000 0.269 399 G HA3 0.531 4.486 3.960 -0.009 0.000 0.269 399 G C 0.691 175.800 174.900 0.348 0.000 1.209 399 G CA 0.187 45.430 45.100 0.238 0.000 0.835 399 G HN 0.251 nan 8.290 nan 0.000 0.534 400 G N -0.328 108.652 108.800 0.300 0.000 2.507 400 G HA2 0.536 4.491 3.960 -0.009 0.000 0.271 400 G HA3 0.536 4.491 3.960 -0.009 0.000 0.271 400 G C 0.435 175.404 174.900 0.115 0.000 1.189 400 G CA 0.055 45.341 45.100 0.310 0.000 0.859 400 G HN 0.822 nan 8.290 nan 0.000 0.542 401 G N -0.563 108.035 108.800 -0.336 0.000 2.370 401 G HA2 0.485 4.439 3.960 -0.009 0.000 0.272 401 G HA3 0.485 4.439 3.960 -0.009 0.000 0.272 401 G C -0.697 173.555 174.900 -1.079 0.000 1.208 401 G CA -0.504 43.984 45.100 -1.020 0.000 0.856 401 G HN 0.582 nan 8.290 nan 0.000 0.500 402 W N 2.602 122.852 121.300 -1.751 0.000 2.962 402 W HA 0.392 5.047 4.660 -0.009 0.000 0.405 402 W C -1.214 174.466 176.519 -1.398 0.000 1.121 402 W CA -1.251 55.223 57.345 -1.452 0.000 1.164 402 W CB 1.281 30.038 29.460 -1.173 0.000 1.489 402 W HN 0.390 nan 8.180 nan 0.000 0.599 403 W N 3.984 124.456 121.300 -1.379 0.000 1.714 403 W HA 0.193 4.849 4.660 -0.008 0.000 0.363 403 W C -1.001 175.406 176.519 -0.187 0.000 0.724 403 W CA -0.512 56.437 57.345 -0.660 0.000 1.804 403 W CB -0.834 28.237 29.460 -0.648 0.000 1.900 403 W HN 0.055 nan 8.180 nan 0.000 0.296 404 Y N 1.750 122.135 120.300 0.141 0.000 2.511 404 Y HA -0.099 4.446 4.550 -0.009 0.000 0.332 404 Y C 1.244 177.257 175.900 0.188 0.000 1.177 404 Y CA 1.022 59.270 58.100 0.247 0.000 1.422 404 Y CB 0.331 38.872 38.460 0.134 0.000 1.271 404 Y HN 0.216 nan 8.280 nan 0.000 0.550 405 N N 1.811 120.698 118.700 0.311 0.000 2.336 405 N HA 0.275 5.010 4.740 -0.009 0.000 0.191 405 N C -0.514 175.051 175.510 0.091 0.000 1.266 405 N CA 0.221 53.360 53.050 0.148 0.000 1.082 405 N CB 0.571 39.060 38.487 0.004 0.000 1.349 405 N HN 0.579 nan 8.380 nan 0.000 0.442 406 R N -0.525 119.955 120.500 -0.032 0.000 2.638 406 R HA 0.407 4.742 4.340 -0.009 0.000 0.269 406 R C -0.547 175.528 176.300 -0.375 0.000 1.393 406 R CA -0.189 55.772 56.100 -0.231 0.000 1.531 406 R CB 0.021 30.310 30.300 -0.018 0.000 1.327 406 R HN 0.325 nan 8.270 nan 0.000 0.709 407 c N -0.310 118.075 118.600 -0.359 0.000 2.937 407 c HA 0.275 4.840 4.570 -0.009 0.000 0.426 407 c C 0.539 174.715 174.090 0.143 0.000 1.321 407 c CA 0.199 56.424 56.329 -0.173 0.000 2.082 407 c CB 0.116 42.471 42.510 -0.258 0.000 2.834 407 c HN 0.712 nan 8.230 nan 0.000 0.593 408 H N -2.827 116.293 119.070 0.083 0.000 2.969 408 H HA 0.478 5.029 4.556 -0.009 0.000 0.304 408 H C -0.374 175.012 175.328 0.097 0.000 1.400 408 H CA 0.182 56.365 56.048 0.225 0.000 1.182 408 H CB 1.109 31.155 29.762 0.472 0.000 1.865 408 H HN -0.128 nan 8.280 nan 0.000 0.512 409 A N 0.627 123.723 122.820 0.461 0.000 2.226 409 A HA 0.724 5.039 4.320 -0.009 0.000 0.207 409 A C 0.490 178.154 177.584 0.134 0.000 1.293 409 A CA 0.637 52.789 52.037 0.192 0.000 0.968 409 A CB 0.406 19.410 19.000 0.007 0.000 1.044 409 A HN 1.137 nan 8.150 nan 0.000 0.493 410 A N -0.238 122.702 122.820 0.200 0.000 2.594 410 A HA 0.668 4.983 4.320 -0.009 0.000 0.295 410 A C -1.487 175.794 177.584 -0.505 0.000 1.071 410 A CA -0.458 51.444 52.037 -0.225 0.000 0.685 410 A CB 1.047 19.637 19.000 -0.683 0.000 1.285 410 A HN 0.198 nan 8.150 nan 0.000 0.405 411 N N 1.355 119.686 118.700 -0.615 0.000 2.839 411 N HA 0.340 5.075 4.740 -0.009 0.000 0.230 411 N C -2.779 172.298 175.510 -0.722 0.000 1.388 411 N CA -1.264 51.164 53.050 -1.036 0.000 0.747 411 N CB 1.663 39.701 38.487 -0.749 0.000 1.411 411 N HN 0.104 nan 8.380 nan 0.000 0.556 412 P HA 0.053 nan 4.420 nan 0.000 0.231 412 P C 0.018 177.146 177.300 -0.286 0.000 1.158 412 P CA 0.892 63.758 63.100 -0.390 0.000 0.763 412 P CB 0.278 31.809 31.700 -0.282 0.000 0.805 413 N N -1.370 117.148 118.700 -0.303 0.000 2.238 413 N HA 0.132 4.867 4.740 -0.009 0.000 0.222 413 N C 0.918 176.445 175.510 0.029 0.000 1.133 413 N CA 0.059 53.108 53.050 -0.002 0.000 0.854 413 N CB -0.009 38.641 38.487 0.273 0.000 1.041 413 N HN 0.022 nan 8.380 nan 0.000 0.510 414 G N 0.104 108.849 108.800 -0.093 0.000 2.651 414 G HA2 0.145 4.100 3.960 -0.009 0.000 0.260 414 G HA3 0.145 4.100 3.960 -0.009 0.000 0.260 414 G C 0.243 175.156 174.900 0.021 0.000 1.216 414 G CA -0.524 44.565 45.100 -0.019 0.000 0.913 414 G HN 0.093 nan 8.290 nan 0.000 0.535 415 R N -0.672 119.838 120.500 0.017 0.000 2.570 415 R HA -0.033 4.302 4.340 -0.009 0.000 0.277 415 R C -0.828 175.411 176.300 -0.102 0.000 1.039 415 R CA -0.177 55.880 56.100 -0.073 0.000 1.065 415 R CB 0.557 30.698 30.300 -0.266 0.000 0.964 415 R HN 0.542 nan 8.270 nan 0.000 0.428 416 Y N 3.890 124.100 120.300 -0.151 0.000 2.530 416 Y HA 0.036 4.581 4.550 -0.010 0.000 0.340 416 Y C -0.595 175.275 175.900 -0.051 0.000 1.247 416 Y CA -0.183 57.885 58.100 -0.054 0.000 1.727 416 Y CB -0.444 38.028 38.460 0.020 0.000 1.613 416 Y HN 0.370 nan 8.280 nan 0.000 0.464 417 Y N 3.629 123.750 120.300 -0.298 0.000 2.442 417 Y HA -0.064 4.480 4.550 -0.009 0.000 0.330 417 Y C 0.476 176.168 175.900 -0.347 0.000 1.129 417 Y CA -0.188 57.739 58.100 -0.288 0.000 1.365 417 Y CB 0.336 38.508 38.460 -0.479 0.000 1.233 417 Y HN 0.541 nan 8.280 nan 0.000 0.529 418 W N 3.729 124.913 121.300 -0.193 0.000 2.272 418 W HA 0.368 5.024 4.660 -0.007 0.000 0.318 418 W C 0.742 176.729 176.519 -0.886 0.000 1.255 418 W CA 0.750 57.862 57.345 -0.388 0.000 1.200 418 W CB 1.142 30.537 29.460 -0.107 0.000 1.170 418 W HN 0.815 nan 8.180 nan 0.000 0.549 419 G N 2.447 109.725 108.800 -2.536 0.000 2.317 419 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.227 419 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.227 419 G C 0.743 174.449 174.900 -1.990 0.000 1.042 419 G CA 0.721 44.715 45.100 -1.843 0.000 0.623 419 G HN 1.782 nan 8.290 nan 0.000 0.509 420 G N -0.409 107.337 108.800 -1.757 0.000 2.539 420 G HA2 -0.022 3.933 3.960 -0.009 0.000 0.230 420 G HA3 -0.022 3.933 3.960 -0.009 0.000 0.230 420 G C 0.025 174.419 174.900 -0.845 0.000 1.758 420 G CA 0.595 44.830 45.100 -1.441 0.000 1.433 420 G HN 1.138 nan 8.290 nan 0.000 0.494 421 Q N 1.639 121.137 119.800 -0.504 0.000 2.330 421 Q HA 0.493 4.828 4.340 -0.009 0.000 0.279 421 Q C -0.273 175.713 176.000 -0.022 0.000 1.024 421 Q CA 0.723 56.466 55.803 -0.100 0.000 0.900 421 Q CB 0.787 29.525 28.738 -0.000 0.000 1.221 421 Q HN 0.830 nan 8.270 nan 0.000 0.396 422 Y N -1.911 118.293 120.300 -0.160 0.000 2.677 422 Y HA 0.778 5.322 4.550 -0.010 0.000 0.334 422 Y C -0.548 175.341 175.900 -0.018 0.000 1.154 422 Y CA -1.227 56.756 58.100 -0.194 0.000 1.070 422 Y CB 0.946 39.061 38.460 -0.575 0.000 1.294 422 Y HN 0.517 nan 8.280 nan 0.000 0.475 423 T N -2.766 111.739 114.554 -0.082 0.000 2.841 423 T HA 0.207 4.551 4.350 -0.009 0.000 0.296 423 T C 0.308 174.917 174.700 -0.152 0.000 1.166 423 T CA -0.499 61.427 62.100 -0.291 0.000 1.007 423 T CB 1.015 69.697 68.868 -0.310 0.000 1.253 423 T HN 1.282 nan 8.240 nan 0.000 0.511 424 W N 1.894 122.911 121.300 -0.471 0.000 2.321 424 W HA -0.171 4.486 4.660 -0.006 0.000 0.285 424 W C 0.200 176.748 176.519 0.049 0.000 1.213 424 W CA 2.091 59.377 57.345 -0.098 0.000 1.205 424 W CB -1.357 27.952 29.460 -0.253 0.000 1.134 424 W HN 0.791 nan 8.180 nan 0.000 0.549 425 D N -0.121 119.564 120.400 -1.192 0.000 2.349 425 D HA -0.048 4.587 4.640 -0.009 0.000 0.215 425 D C 1.952 178.020 176.300 -0.387 0.000 1.016 425 D CA 0.788 54.151 54.000 -1.062 0.000 0.870 425 D CB -0.770 39.265 40.800 -1.275 0.000 0.917 425 D HN 0.228 nan 8.370 nan 0.000 0.524 426 M N 0.204 119.709 119.600 -0.158 0.000 2.615 426 M HA 0.267 4.742 4.480 -0.009 0.000 0.262 426 M C 0.883 177.308 176.300 0.208 0.000 1.198 426 M CA 0.024 55.355 55.300 0.052 0.000 1.165 426 M CB 0.323 33.013 32.600 0.150 0.000 1.310 426 M HN -0.011 nan 8.290 nan 0.000 0.494 427 A N 1.731 124.732 122.820 0.301 0.000 2.522 427 A HA 0.009 4.324 4.320 -0.009 0.000 0.256 427 A C 1.254 178.943 177.584 0.176 0.000 1.086 427 A CA 0.122 52.389 52.037 0.383 0.000 0.763 427 A CB 0.051 19.359 19.000 0.514 0.000 1.024 427 A HN 0.480 nan 8.150 nan 0.000 0.502 428 K N 1.578 122.011 120.400 0.054 0.000 2.107 428 K HA -0.231 4.084 4.320 -0.009 0.000 0.211 428 K C 0.698 177.108 176.600 -0.318 0.000 1.049 428 K CA 2.303 58.466 56.287 -0.206 0.000 0.927 428 K CB -0.168 32.092 32.500 -0.401 0.000 0.714 428 K HN 0.891 nan 8.250 nan 0.000 0.452 429 H N -2.402 116.750 119.070 0.137 0.000 2.755 429 H HA 0.208 4.760 4.556 -0.007 0.000 0.273 429 H C 1.201 176.648 175.328 0.199 0.000 1.055 429 H CA 0.587 56.715 56.048 0.132 0.000 1.191 429 H CB 1.474 31.290 29.762 0.089 0.000 1.536 429 H HN 0.555 nan 8.280 nan 0.000 0.529 430 G N 1.560 110.572 108.800 0.353 0.000 2.284 430 G HA2 -0.359 3.595 3.960 -0.009 0.000 0.247 430 G HA3 -0.359 3.595 3.960 -0.009 0.000 0.247 430 G C 0.998 176.218 174.900 0.532 0.000 1.012 430 G CA 0.696 46.076 45.100 0.466 0.000 0.618 430 G HN 0.586 nan 8.290 nan 0.000 0.521 431 T N -0.189 114.586 114.554 0.368 0.000 2.813 431 T HA 0.446 4.790 4.350 -0.009 0.000 0.297 431 T C 0.259 175.001 174.700 0.070 0.000 1.036 431 T CA 0.492 62.729 62.100 0.228 0.000 1.044 431 T CB 1.538 70.489 68.868 0.139 0.000 0.993 431 T HN 0.649 nan 8.240 nan 0.000 0.535 432 D N 1.380 121.610 120.400 -0.284 0.000 2.557 432 D HA 0.157 4.791 4.640 -0.009 0.000 0.236 432 D C -0.672 175.575 176.300 -0.089 0.000 1.154 432 D CA -0.653 52.956 54.000 -0.651 0.000 0.985 432 D CB -0.251 39.390 40.800 -1.931 0.000 1.010 432 D HN 0.657 nan 8.370 nan 0.000 0.516 433 D N 0.423 120.878 120.400 0.092 0.000 2.377 433 D HA 0.556 5.191 4.640 -0.009 0.000 0.245 433 D C 0.898 177.258 176.300 0.099 0.000 1.196 433 D CA -0.286 53.779 54.000 0.107 0.000 0.962 433 D CB 0.904 41.808 40.800 0.173 0.000 1.127 433 D HN 0.546 nan 8.370 nan 0.000 0.471 434 G N -1.891 106.930 108.800 0.035 0.000 2.402 434 G HA2 0.095 4.050 3.960 -0.009 0.000 0.666 434 G HA3 0.095 4.050 3.960 -0.009 0.000 0.666 434 G C -0.653 174.219 174.900 -0.047 0.000 1.402 434 G CA -0.615 44.485 45.100 0.002 0.000 0.920 434 G HN 0.695 nan 8.290 nan 0.000 0.651 435 V N 1.193 121.088 119.914 -0.031 0.000 2.165 435 V HA 0.177 4.292 4.120 -0.009 0.000 0.233 435 V C 1.122 177.257 176.094 0.068 0.000 1.424 435 V CA 0.183 62.470 62.300 -0.021 0.000 1.454 435 V CB -0.643 31.184 31.823 0.006 0.000 1.497 435 V HN 0.655 nan 8.190 nan 0.000 0.494 436 V N 2.544 122.475 119.914 0.029 0.000 2.617 436 V HA 0.420 4.535 4.120 -0.009 0.000 0.298 436 V C -0.016 176.207 176.094 0.214 0.000 1.048 436 V CA -0.598 61.780 62.300 0.129 0.000 0.964 436 V CB 2.144 33.991 31.823 0.040 0.000 1.004 436 V HN 0.876 nan 8.190 nan 0.000 0.466 437 W N 5.785 127.155 121.300 0.117 0.000 1.851 437 W HA 0.278 4.932 4.660 -0.009 0.000 0.303 437 W C 0.521 177.157 176.519 0.195 0.000 0.969 437 W CA -0.669 56.760 57.345 0.141 0.000 1.537 437 W CB 1.119 30.676 29.460 0.162 0.000 1.682 437 W HN 0.652 nan 8.180 nan 0.000 0.367 438 M N 1.016 120.693 119.600 0.127 0.000 2.190 438 M HA -0.385 4.089 4.480 -0.009 0.000 0.252 438 M C 1.582 177.974 176.300 0.153 0.000 1.076 438 M CA 2.361 57.732 55.300 0.118 0.000 1.079 438 M CB -0.674 31.959 32.600 0.056 0.000 1.303 438 M HN 0.266 nan 8.290 nan 0.000 0.412 439 N N -1.432 117.333 118.700 0.107 0.000 2.503 439 N HA -0.206 4.529 4.740 -0.009 0.000 0.189 439 N C 1.131 176.882 175.510 0.402 0.000 1.048 439 N CA 1.229 54.400 53.050 0.201 0.000 0.905 439 N CB -0.018 38.559 38.487 0.150 0.000 0.951 439 N HN 0.499 nan 8.380 nan 0.000 0.446 440 W N 1.010 122.467 121.300 0.262 0.000 3.905 440 W HA 0.250 4.905 4.660 -0.009 0.000 0.209 440 W C 1.401 177.957 176.519 0.063 0.000 1.208 440 W CA 0.492 57.944 57.345 0.179 0.000 2.556 440 W CB -0.265 29.322 29.460 0.212 0.000 1.262 440 W HN -0.419 nan 8.180 nan 0.000 0.652 441 K N 1.372 121.709 120.400 -0.105 0.000 2.487 441 K HA 0.316 4.631 4.320 -0.009 0.000 0.192 441 K C 0.604 177.105 176.600 -0.166 0.000 1.027 441 K CA 0.949 56.936 56.287 -0.500 0.000 1.054 441 K CB -0.231 31.831 32.500 -0.731 0.000 0.824 441 K HN 0.433 nan 8.250 nan 0.000 0.510 442 G N 0.134 108.945 108.800 0.019 0.000 2.627 442 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.214 442 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.214 442 G C 0.534 175.513 174.900 0.131 0.000 1.331 442 G CA 0.005 45.146 45.100 0.068 0.000 0.891 442 G HN 0.071 nan 8.290 nan 0.000 0.539 443 S N -1.569 114.218 115.700 0.145 0.000 2.362 443 S HA 0.068 4.533 4.470 -0.009 0.000 0.221 443 S C 0.925 175.516 174.600 -0.015 0.000 1.032 443 S CA 1.937 60.206 58.200 0.115 0.000 0.973 443 S CB -0.114 63.213 63.200 0.212 0.000 0.849 443 S HN 0.582 nan 8.310 nan 0.000 0.465 444 W N 1.334 122.583 121.300 -0.085 0.000 2.102 444 W HA 0.484 5.137 4.660 -0.010 0.000 0.357 444 W C -0.626 175.799 176.519 -0.157 0.000 0.717 444 W CA -0.849 56.248 57.345 -0.413 0.000 2.518 444 W CB -0.449 28.598 29.460 -0.688 0.000 2.010 444 W HN 0.223 nan 8.180 nan 0.000 0.672 445 Y N 0.385 120.810 120.300 0.209 0.000 2.485 445 Y HA 0.660 5.205 4.550 -0.007 0.000 0.345 445 Y C -0.228 175.847 175.900 0.293 0.000 0.998 445 Y CA -1.186 57.055 58.100 0.235 0.000 1.059 445 Y CB 2.036 40.555 38.460 0.098 0.000 1.234 445 Y HN -0.228 nan 8.280 nan 0.000 0.461 446 S N 6.191 121.826 115.700 -0.109 0.000 2.605 446 S HA 0.532 4.997 4.470 -0.009 0.000 0.308 446 S C -0.796 173.875 174.600 0.118 0.000 1.113 446 S CA -0.929 57.273 58.200 0.002 0.000 1.049 446 S CB 0.216 63.320 63.200 -0.159 0.000 1.001 446 S HN 0.617 nan 8.310 nan 0.000 0.480 447 M N 3.425 123.158 119.600 0.222 0.000 2.240 447 M HA 0.203 4.678 4.480 -0.009 0.000 0.317 447 M C 1.516 177.741 176.300 -0.125 0.000 1.087 447 M CA 0.370 55.783 55.300 0.189 0.000 1.176 447 M CB -0.232 32.463 32.600 0.157 0.000 1.439 447 M HN 0.811 nan 8.290 nan 0.000 0.452 448 R N 0.842 121.040 120.500 -0.502 0.000 2.112 448 R HA 0.099 4.434 4.340 -0.009 0.000 0.216 448 R C -0.029 176.119 176.300 -0.254 0.000 1.080 448 R CA 1.020 56.554 56.100 -0.942 0.000 0.996 448 R CB 0.625 30.024 30.300 -1.501 0.000 0.902 448 R HN 0.579 nan 8.270 nan 0.000 0.449 449 K N 0.303 120.590 120.400 -0.189 0.000 2.375 449 K HA 0.368 4.683 4.320 -0.009 0.000 0.249 449 K C -1.530 175.011 176.600 -0.098 0.000 0.942 449 K CA -0.970 55.246 56.287 -0.119 0.000 0.806 449 K CB 2.275 34.683 32.500 -0.154 0.000 1.227 449 K HN -0.087 nan 8.250 nan 0.000 0.430 450 M N 1.443 120.980 119.600 -0.105 0.000 2.274 450 M HA 0.251 4.726 4.480 -0.009 0.000 0.272 450 M C -1.871 174.350 176.300 -0.132 0.000 1.053 450 M CA -0.144 55.081 55.300 -0.124 0.000 0.978 450 M CB 1.900 34.447 32.600 -0.087 0.000 1.836 450 M HN 0.604 nan 8.290 nan 0.000 0.484 451 S N 4.352 119.961 115.700 -0.152 0.000 2.627 451 S HA 0.943 5.408 4.470 -0.009 0.000 0.283 451 S C -0.977 173.553 174.600 -0.117 0.000 1.127 451 S CA -0.952 57.170 58.200 -0.131 0.000 0.863 451 S CB 1.990 65.101 63.200 -0.148 0.000 1.121 451 S HN 0.813 nan 8.310 nan 0.000 0.479 452 M N 1.631 121.187 119.600 -0.074 0.000 2.204 452 M HA 0.490 4.965 4.480 -0.009 0.000 0.293 452 M C -1.298 174.988 176.300 -0.024 0.000 0.994 452 M CA -0.284 54.994 55.300 -0.036 0.000 0.925 452 M CB 2.305 34.949 32.600 0.073 0.000 1.577 452 M HN 0.701 nan 8.290 nan 0.000 0.439 453 K N 4.357 124.746 120.400 -0.019 0.000 2.426 453 K HA 0.801 5.116 4.320 -0.009 0.000 0.251 453 K C -1.053 175.759 176.600 0.353 0.000 0.941 453 K CA -0.838 55.532 56.287 0.138 0.000 0.808 453 K CB 2.902 35.444 32.500 0.070 0.000 1.265 453 K HN 0.711 nan 8.250 nan 0.000 0.432 454 I N -1.724 119.114 120.570 0.446 0.000 2.957 454 I HA 0.707 4.872 4.170 -0.009 0.000 0.310 454 I C -0.930 175.359 176.117 0.286 0.000 1.063 454 I CA -1.044 60.520 61.300 0.440 0.000 1.033 454 I CB 2.326 40.520 38.000 0.322 0.000 1.230 454 I HN 0.639 nan 8.210 nan 0.000 0.447 455 R N 3.277 123.826 120.500 0.082 0.000 2.644 455 R HA 0.458 4.792 4.340 -0.009 0.000 0.257 455 R C -3.075 173.172 176.300 -0.089 0.000 1.082 455 R CA -1.192 54.786 56.100 -0.203 0.000 0.927 455 R CB 2.484 32.277 30.300 -0.845 0.000 1.258 455 R HN 0.420 nan 8.270 nan 0.000 0.459 456 P HA -0.029 nan 4.420 nan 0.000 0.267 456 P C -0.304 176.961 177.300 -0.059 0.000 1.195 456 P CA 0.047 63.072 63.100 -0.125 0.000 0.773 456 P CB 0.291 31.837 31.700 -0.256 0.000 0.837 457 F N 3.423 123.251 119.950 -0.203 0.000 2.059 457 F HA 0.125 4.646 4.527 -0.009 0.000 0.289 457 F C 0.650 176.479 175.800 0.048 0.000 1.128 457 F CA 1.217 59.176 58.000 -0.068 0.000 1.181 457 F CB -0.387 38.592 39.000 -0.036 0.000 1.012 457 F HN 0.222 nan 8.300 nan 0.000 0.473 458 F N 0.000 119.789 119.950 -0.269 0.000 2.286 458 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 458 F CA 0.000 57.787 58.000 -0.355 0.000 1.383 458 F CB 0.000 38.802 39.000 -0.330 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574