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 2ica_1_A DATA FIRST_RESID 128 DATA SEQUENCE MNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKI 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 128 M HA 0.000 nan 4.480 nan 0.000 0.227 128 M C 0.000 176.227 176.300 -0.122 0.000 1.140 128 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 128 M CB 0.000 32.602 32.600 0.003 0.000 1.302 129 N N 1.364 119.981 118.700 -0.138 0.000 2.416 129 N HA 0.548 5.301 4.740 0.021 0.000 0.265 129 N C -0.752 174.571 175.510 -0.313 0.000 1.195 129 N CA -0.099 52.832 53.050 -0.198 0.000 0.943 129 N CB 1.266 39.666 38.487 -0.145 0.000 1.115 129 N HN 0.602 nan 8.380 nan 0.000 0.481 130 V N 2.604 122.206 119.914 -0.520 0.000 2.444 130 V HA 0.167 4.300 4.120 0.021 0.000 0.294 130 V C -0.594 175.175 176.094 -0.542 0.000 1.022 130 V CA -0.856 61.064 62.300 -0.633 0.000 0.850 130 V CB 1.887 32.992 31.823 -1.197 0.000 0.992 130 V HN 0.537 nan 8.190 nan 0.000 0.426 131 D N 4.621 124.819 120.400 -0.337 0.000 2.396 131 D HA 0.432 5.084 4.640 0.021 0.000 0.225 131 D C -0.472 175.867 176.300 0.066 0.000 1.121 131 D CA 0.116 53.954 54.000 -0.270 0.000 0.853 131 D CB 1.832 42.399 40.800 -0.388 0.000 1.043 131 D HN 0.403 nan 8.370 nan 0.000 0.500 132 L N 2.669 123.894 121.223 0.004 0.000 2.322 132 L HA 0.495 4.847 4.340 0.021 0.000 0.281 132 L C -1.129 175.747 176.870 0.010 0.000 1.014 132 L CA -0.685 54.166 54.840 0.018 0.000 0.815 132 L CB 1.425 43.426 42.059 -0.097 0.000 1.247 132 L HN 0.002 nan 8.230 nan 0.000 0.421 133 V N 4.866 124.760 119.914 -0.033 0.000 2.459 133 V HA 0.392 4.524 4.120 0.021 0.000 0.295 133 V C -0.500 175.511 176.094 -0.137 0.000 1.029 133 V CA -0.425 61.776 62.300 -0.165 0.000 0.874 133 V CB 1.459 33.141 31.823 -0.236 0.000 0.985 133 V HN 0.463 nan 8.190 nan 0.000 0.438 134 F N 5.099 125.113 119.950 0.108 0.000 2.411 134 F HA 0.549 5.088 4.527 0.019 0.000 0.350 134 F C -0.048 175.884 175.800 0.220 0.000 1.114 134 F CA -0.576 57.538 58.000 0.190 0.000 1.135 134 F CB 1.312 40.420 39.000 0.181 0.000 1.120 134 F HN 0.285 nan 8.300 nan 0.000 0.495 135 L N 7.188 128.663 121.223 0.420 0.000 2.318 135 L HA 0.540 4.893 4.340 0.021 0.000 0.277 135 L C -1.137 176.048 176.870 0.526 0.000 1.008 135 L CA -0.689 54.356 54.840 0.341 0.000 0.846 135 L CB 0.020 42.151 42.059 0.120 0.000 1.220 135 L HN 0.385 nan 8.230 nan 0.000 0.423 136 F N 1.342 121.517 119.950 0.375 0.000 2.495 136 F HA 0.604 5.143 4.527 0.019 0.000 0.327 136 F C -0.077 175.779 175.800 0.093 0.000 1.103 136 F CA -1.250 56.910 58.000 0.266 0.000 0.949 136 F CB 0.703 39.754 39.000 0.086 0.000 1.142 136 F HN 0.376 nan 8.300 nan 0.000 0.457 137 D N 1.911 122.327 120.400 0.027 0.000 2.383 137 D HA 0.281 4.934 4.640 0.021 0.000 0.252 137 D C 0.577 176.811 176.300 -0.111 0.000 1.166 137 D CA 0.221 53.912 54.000 -0.516 0.000 0.879 137 D CB 1.577 42.297 40.800 -0.134 0.000 1.164 137 D HN 0.926 nan 8.370 nan 0.000 0.462 138 G N 2.135 110.786 108.800 -0.249 0.000 3.993 138 G HA2 0.135 4.108 3.960 0.021 0.000 0.294 138 G HA3 0.135 4.108 3.960 0.021 0.000 0.294 138 G C 0.522 175.475 174.900 0.087 0.000 1.043 138 G CA -0.016 45.107 45.100 0.039 0.000 0.839 138 G HN 0.492 nan 8.290 nan 0.000 0.516 139 S N -0.136 115.573 115.700 0.015 0.000 2.634 139 S HA 0.266 4.749 4.470 0.021 0.000 0.261 139 S C 1.913 176.542 174.600 0.048 0.000 1.271 139 S CA 0.003 58.205 58.200 0.004 0.000 0.985 139 S CB 0.815 64.010 63.200 -0.009 0.000 0.968 139 S HN 0.386 nan 8.310 nan 0.000 0.568 140 M N 0.769 120.340 119.600 -0.048 0.000 2.557 140 M HA 0.011 4.504 4.480 0.021 0.000 0.259 140 M C 1.581 177.864 176.300 -0.028 0.000 1.086 140 M CA 1.496 56.733 55.300 -0.105 0.000 1.096 140 M CB -0.809 31.730 32.600 -0.102 0.000 1.424 140 M HN 0.705 nan 8.290 nan 0.000 0.488 141 S N 0.467 116.190 115.700 0.039 0.000 2.496 141 S HA 0.183 4.666 4.470 0.021 0.000 0.224 141 S C 0.603 175.253 174.600 0.083 0.000 0.996 141 S CA -0.245 57.998 58.200 0.072 0.000 0.927 141 S CB -0.496 62.779 63.200 0.123 0.000 0.774 141 S HN 0.428 nan 8.310 nan 0.000 0.524 142 L N 2.794 124.084 121.223 0.113 0.000 2.331 142 L HA 0.316 4.668 4.340 0.021 0.000 0.278 142 L C 0.555 177.469 176.870 0.073 0.000 1.106 142 L CA 0.198 55.080 54.840 0.068 0.000 0.824 142 L CB 0.613 42.723 42.059 0.085 0.000 1.142 142 L HN 0.269 nan 8.230 nan 0.000 0.443 143 Q N 4.899 124.670 119.800 -0.049 0.000 2.417 143 Q HA 0.099 4.451 4.340 0.021 0.000 0.241 143 Q C -1.460 174.543 176.000 0.004 0.000 1.008 143 Q CA -1.450 54.334 55.803 -0.031 0.000 0.901 143 Q CB 0.318 29.015 28.738 -0.069 0.000 1.259 143 Q HN 0.390 nan 8.270 nan 0.000 0.489 144 P HA -0.191 nan 4.420 nan 0.000 0.215 144 P C 0.167 177.493 177.300 0.044 0.000 1.153 144 P CA 1.330 64.481 63.100 0.084 0.000 0.853 144 P CB 0.252 31.981 31.700 0.048 0.000 0.788 145 D N -0.834 119.555 120.400 -0.018 0.000 2.183 145 D HA -0.110 4.542 4.640 0.021 0.000 0.203 145 D C 1.862 178.094 176.300 -0.113 0.000 0.969 145 D CA 0.891 54.867 54.000 -0.040 0.000 0.842 145 D CB -0.368 40.412 40.800 -0.033 0.000 0.957 145 D HN 0.340 nan 8.370 nan 0.000 0.484 146 E N -0.265 119.780 120.200 -0.258 0.000 2.072 146 E HA -0.139 4.224 4.350 0.021 0.000 0.191 146 E C 1.836 178.150 176.600 -0.478 0.000 0.985 146 E CA 0.386 56.377 56.400 -0.681 0.000 0.801 146 E CB -0.183 28.728 29.700 -1.315 0.000 0.750 146 E HN 0.221 nan 8.360 nan 0.000 0.452 147 F N 2.139 121.837 119.950 -0.421 0.000 2.134 147 F HA -0.249 4.291 4.527 0.021 0.000 0.299 147 F C 2.527 178.209 175.800 -0.195 0.000 1.097 147 F CA 1.739 59.544 58.000 -0.325 0.000 1.264 147 F CB -0.052 38.640 39.000 -0.512 0.000 1.001 147 F HN -0.070 nan 8.300 nan 0.000 0.479 148 Q N 0.953 120.718 119.800 -0.058 0.000 2.124 148 Q HA -0.193 4.160 4.340 0.021 0.000 0.202 148 Q C 2.024 177.931 176.000 -0.155 0.000 0.977 148 Q CA 1.927 57.662 55.803 -0.112 0.000 0.850 148 Q CB -0.300 28.424 28.738 -0.023 0.000 0.901 148 Q HN 0.398 nan 8.270 nan 0.000 0.429 149 K N -0.278 120.068 120.400 -0.090 0.000 2.209 149 K HA -0.081 4.252 4.320 0.021 0.000 0.204 149 K C 1.989 178.571 176.600 -0.031 0.000 1.048 149 K CA 1.251 57.526 56.287 -0.020 0.000 0.940 149 K CB -0.132 32.424 32.500 0.093 0.000 0.729 149 K HN 0.314 nan 8.250 nan 0.000 0.451 150 I N 1.116 121.628 120.570 -0.096 0.000 2.202 150 I HA -0.288 3.895 4.170 0.021 0.000 0.242 150 I C 2.163 178.066 176.117 -0.358 0.000 1.091 150 I CA 1.208 62.405 61.300 -0.171 0.000 1.368 150 I CB -0.341 37.515 38.000 -0.241 0.000 1.058 150 I HN 0.115 nan 8.210 nan 0.000 0.410 151 L N 0.354 121.263 121.223 -0.523 0.000 2.042 151 L HA -0.251 4.102 4.340 0.021 0.000 0.210 151 L C 2.148 178.795 176.870 -0.373 0.000 1.076 151 L CA 1.350 55.869 54.840 -0.535 0.000 0.749 151 L CB -0.826 40.952 42.059 -0.470 0.000 0.893 151 L HN 0.269 nan 8.230 nan 0.000 0.432 152 D N -0.317 119.929 120.400 -0.258 0.000 2.144 152 D HA -0.194 4.459 4.640 0.021 0.000 0.200 152 D C 1.884 178.028 176.300 -0.261 0.000 0.978 152 D CA 1.040 54.906 54.000 -0.223 0.000 0.833 152 D CB -0.198 40.517 40.800 -0.142 0.000 0.961 152 D HN 0.215 nan 8.370 nan 0.000 0.470 153 F N 1.056 120.799 119.950 -0.346 0.000 2.134 153 F HA -0.129 4.411 4.527 0.023 0.000 0.299 153 F C 2.258 177.768 175.800 -0.485 0.000 1.097 153 F CA 1.269 59.051 58.000 -0.362 0.000 1.264 153 F CB -0.227 38.634 39.000 -0.232 0.000 1.001 153 F HN -0.159 nan 8.300 nan 0.000 0.479 154 M N 0.070 119.296 119.600 -0.624 0.000 2.159 154 M HA -0.209 4.283 4.480 0.021 0.000 0.263 154 M C 2.086 177.925 176.300 -0.769 0.000 1.063 154 M CA 1.720 56.384 55.300 -1.061 0.000 1.110 154 M CB -0.443 31.446 32.600 -1.184 0.000 1.374 154 M HN 0.059 nan 8.290 nan 0.000 0.411 155 K N 0.166 120.230 120.400 -0.560 0.000 2.057 155 K HA -0.141 4.192 4.320 0.021 0.000 0.206 155 K C 1.527 177.837 176.600 -0.483 0.000 1.050 155 K CA 1.212 57.239 56.287 -0.433 0.000 0.935 155 K CB -0.214 32.089 32.500 -0.328 0.000 0.715 155 K HN 0.257 nan 8.250 nan 0.000 0.439 156 D N 0.667 120.676 120.400 -0.651 0.000 2.104 156 D HA -0.142 4.511 4.640 0.021 0.000 0.194 156 D C 1.986 177.789 176.300 -0.829 0.000 0.994 156 D CA 1.016 54.455 54.000 -0.935 0.000 0.830 156 D CB -0.262 39.581 40.800 -1.595 0.000 0.959 156 D HN -0.075 nan 8.370 nan 0.000 0.452 157 V N 0.821 120.289 119.914 -0.744 0.000 2.358 157 V HA -0.221 3.912 4.120 0.021 0.000 0.246 157 V C 2.517 178.463 176.094 -0.247 0.000 1.047 157 V CA 1.315 63.438 62.300 -0.294 0.000 1.035 157 V CB -0.349 31.334 31.823 -0.234 0.000 0.658 157 V HN 0.214 nan 8.190 nan 0.000 0.452 158 M N -0.797 118.535 119.600 -0.447 0.000 2.175 158 M HA -0.159 4.334 4.480 0.021 0.000 0.264 158 M C 2.274 178.454 176.300 -0.200 0.000 1.063 158 M CA 1.703 56.663 55.300 -0.567 0.000 1.119 158 M CB -0.433 31.796 32.600 -0.617 0.000 1.377 158 M HN 0.240 nan 8.290 nan 0.000 0.415 159 K N 0.174 120.466 120.400 -0.180 0.000 2.097 159 K HA -0.179 4.153 4.320 0.021 0.000 0.206 159 K C 2.006 178.598 176.600 -0.012 0.000 1.049 159 K CA 1.085 57.322 56.287 -0.083 0.000 0.933 159 K CB -0.190 32.241 32.500 -0.115 0.000 0.717 159 K HN 0.009 nan 8.250 nan 0.000 0.442 160 K N 1.458 121.865 120.400 0.012 0.000 2.147 160 K HA -0.065 4.268 4.320 0.021 0.000 0.205 160 K C 1.279 177.902 176.600 0.039 0.000 1.049 160 K CA 1.191 57.524 56.287 0.076 0.000 0.936 160 K CB 0.058 32.673 32.500 0.192 0.000 0.722 160 K HN 0.070 nan 8.250 nan 0.000 0.446 161 L N 1.239 122.487 121.223 0.042 0.000 2.818 161 L HA 0.213 4.566 4.340 0.021 0.000 0.243 161 L C -0.010 176.978 176.870 0.197 0.000 1.185 161 L CA -0.461 54.419 54.840 0.066 0.000 0.988 161 L CB 0.132 42.203 42.059 0.020 0.000 1.292 161 L HN 0.089 nan 8.230 nan 0.000 0.519 162 S N -0.639 115.157 115.700 0.159 0.000 2.568 162 S HA 0.196 4.679 4.470 0.021 0.000 0.282 162 S C 1.153 175.843 174.600 0.150 0.000 1.338 162 S CA 0.336 58.647 58.200 0.184 0.000 1.045 162 S CB 0.590 63.851 63.200 0.101 0.000 0.873 162 S HN 0.537 nan 8.310 nan 0.000 0.516 163 N N -1.188 117.606 118.700 0.157 0.000 2.747 163 N HA -0.150 4.603 4.740 0.021 0.000 0.249 163 N C 0.303 175.889 175.510 0.127 0.000 1.107 163 N CA 1.600 54.720 53.050 0.116 0.000 0.707 163 N CB -2.567 35.964 38.487 0.074 0.000 1.054 163 N HN 1.693 nan 8.380 nan 0.000 0.555 164 T N -5.988 108.674 114.554 0.181 0.000 2.762 164 T HA 0.715 5.078 4.350 0.021 0.000 0.272 164 T C 0.928 175.750 174.700 0.203 0.000 0.982 164 T CA 0.458 62.671 62.100 0.188 0.000 1.013 164 T CB 1.416 70.422 68.868 0.229 0.000 1.309 164 T HN 0.455 nan 8.240 nan 0.000 0.572 165 S N -0.408 115.406 115.700 0.191 0.000 2.631 165 S HA 0.230 4.712 4.470 0.021 0.000 0.217 165 S C -0.410 174.213 174.600 0.038 0.000 0.958 165 S CA -0.351 57.906 58.200 0.094 0.000 0.920 165 S CB -0.761 62.452 63.200 0.023 0.000 0.776 165 S HN 0.529 nan 8.310 nan 0.000 0.517 166 Y N 2.739 123.011 120.300 -0.047 0.000 2.359 166 Y HA 0.294 4.856 4.550 0.019 0.000 0.330 166 Y C 0.951 176.691 175.900 -0.268 0.000 1.143 166 Y CA -0.105 57.847 58.100 -0.247 0.000 1.318 166 Y CB 0.398 38.657 38.460 -0.334 0.000 1.234 166 Y HN 0.159 nan 8.280 nan 0.000 0.522 167 Q N 2.449 122.046 119.800 -0.339 0.000 2.348 167 Q HA 0.569 4.922 4.340 0.021 0.000 0.271 167 Q C -1.625 174.089 176.000 -0.476 0.000 1.067 167 Q CA -0.872 54.797 55.803 -0.223 0.000 0.839 167 Q CB 2.270 31.013 28.738 0.010 0.000 1.354 167 Q HN 0.523 nan 8.270 nan 0.000 0.447 168 F N 0.158 120.028 119.950 -0.133 0.000 2.563 168 F HA 0.797 5.334 4.527 0.018 0.000 0.316 168 F C -0.150 175.719 175.800 0.114 0.000 1.076 168 F CA -0.758 57.258 58.000 0.026 0.000 0.921 168 F CB 2.048 40.993 39.000 -0.093 0.000 1.209 168 F HN 0.567 nan 8.300 nan 0.000 0.462 169 A N 1.165 123.893 122.820 -0.153 0.000 2.515 169 A HA 0.988 5.321 4.320 0.021 0.000 0.296 169 A C -1.699 175.471 177.584 -0.689 0.000 1.094 169 A CA -0.648 50.967 52.037 -0.703 0.000 0.718 169 A CB 1.613 19.865 19.000 -1.246 0.000 1.307 169 A HN 1.182 nan 8.150 nan 0.000 0.408 170 A N 0.202 122.411 122.820 -1.017 0.000 2.455 170 A HA 0.707 5.040 4.320 0.021 0.000 0.300 170 A C -1.416 176.082 177.584 -0.144 0.000 1.040 170 A CA -0.437 51.372 52.037 -0.381 0.000 0.697 170 A CB 1.521 20.318 19.000 -0.337 0.000 1.265 170 A HN 1.456 nan 8.150 nan 0.000 0.407 171 V N 2.312 122.267 119.914 0.068 0.000 2.531 171 V HA 0.433 4.565 4.120 0.021 0.000 0.301 171 V C -0.085 175.856 176.094 -0.256 0.000 1.034 171 V CA -0.512 61.789 62.300 0.001 0.000 0.865 171 V CB 1.658 33.526 31.823 0.074 0.000 0.995 171 V HN 0.979 nan 8.190 nan 0.000 0.424 172 Q N 3.964 123.470 119.800 -0.489 0.000 2.243 172 Q HA 0.605 4.958 4.340 0.021 0.000 0.252 172 Q C -1.416 174.452 176.000 -0.220 0.000 0.909 172 Q CA -0.518 54.758 55.803 -0.878 0.000 0.922 172 Q CB 1.449 29.769 28.738 -0.695 0.000 1.215 172 Q HN 0.728 nan 8.270 nan 0.000 0.427 173 F N 1.090 120.875 119.950 -0.275 0.000 2.551 173 F HA 0.750 5.290 4.527 0.020 0.000 0.316 173 F C -0.371 175.409 175.800 -0.034 0.000 1.089 173 F CA -0.651 57.313 58.000 -0.059 0.000 0.915 173 F CB 1.857 40.912 39.000 0.092 0.000 1.186 173 F HN 0.486 nan 8.300 nan 0.000 0.456 174 S N 1.237 116.915 115.700 -0.037 0.000 4.274 174 S HA 0.201 4.684 4.470 0.021 0.000 0.171 174 S C 1.129 175.727 174.600 -0.003 0.000 1.154 174 S CA 0.683 58.824 58.200 -0.098 0.000 1.145 174 S CB 0.340 63.466 63.200 -0.125 0.000 1.986 174 S HN 0.768 nan 8.310 nan 0.000 0.795 175 T N 1.268 115.767 114.554 -0.091 0.000 2.809 175 T HA 0.261 4.624 4.350 0.021 0.000 0.260 175 T C 0.981 175.475 174.700 -0.343 0.000 1.039 175 T CA 1.157 63.184 62.100 -0.121 0.000 1.141 175 T CB -0.195 68.608 68.868 -0.108 0.000 0.869 175 T HN 0.333 nan 8.240 nan 0.000 0.437 176 S N -0.643 114.784 115.700 -0.454 0.000 2.786 176 S HA 0.619 5.101 4.470 0.021 0.000 0.307 176 S C -1.867 172.196 174.600 -0.896 0.000 1.121 176 S CA -0.860 56.830 58.200 -0.849 0.000 0.975 176 S CB 0.514 63.443 63.200 -0.453 0.000 1.220 176 S HN 0.246 nan 8.310 nan 0.000 0.550 177 Y N 1.046 121.190 120.300 -0.261 0.000 2.331 177 Y HA 0.544 5.106 4.550 0.020 0.000 0.334 177 Y C 0.028 175.644 175.900 -0.473 0.000 0.960 177 Y CA -0.856 56.956 58.100 -0.479 0.000 1.130 177 Y CB 1.039 38.892 38.460 -1.011 0.000 1.164 177 Y HN 0.462 nan 8.280 nan 0.000 0.458 178 K N 2.170 122.465 120.400 -0.174 0.000 2.358 178 K HA 0.445 4.777 4.320 0.021 0.000 0.260 178 K C -0.882 175.723 176.600 0.009 0.000 0.956 178 K CA -0.474 55.773 56.287 -0.067 0.000 0.834 178 K CB 1.071 33.552 32.500 -0.031 0.000 1.102 178 K HN 0.696 nan 8.250 nan 0.000 0.431 179 T N 4.299 118.921 114.554 0.114 0.000 2.752 179 T HA 0.047 4.410 4.350 0.021 0.000 0.295 179 T C 0.942 175.701 174.700 0.098 0.000 0.923 179 T CA -0.306 61.863 62.100 0.116 0.000 1.112 179 T CB 0.864 69.820 68.868 0.146 0.000 0.884 179 T HN 0.536 nan 8.240 nan 0.000 0.525 180 E N 2.339 122.592 120.200 0.088 0.000 2.086 180 E HA 0.082 4.445 4.350 0.021 0.000 0.190 180 E C 0.355 177.140 176.600 0.307 0.000 0.975 180 E CA 0.857 57.380 56.400 0.205 0.000 0.813 180 E CB 0.177 30.060 29.700 0.306 0.000 0.768 180 E HN 0.769 nan 8.360 nan 0.000 0.457 181 F N -0.795 119.228 119.950 0.122 0.000 2.641 181 F HA 0.533 5.071 4.527 0.019 0.000 0.308 181 F C -0.741 175.067 175.800 0.013 0.000 1.105 181 F CA -1.348 56.706 58.000 0.090 0.000 0.964 181 F CB 1.176 40.250 39.000 0.123 0.000 1.294 181 F HN -0.388 nan 8.300 nan 0.000 0.442 182 D N 1.503 122.007 120.400 0.173 0.000 2.387 182 D HA 0.254 4.907 4.640 0.021 0.000 0.255 182 D C 0.854 177.235 176.300 0.135 0.000 1.081 182 D CA -0.271 53.715 54.000 -0.024 0.000 0.994 182 D CB 1.046 41.866 40.800 0.035 0.000 1.127 182 D HN 0.512 nan 8.370 nan 0.000 0.513 183 F N 0.905 120.963 119.950 0.179 0.000 2.154 183 F HA -0.226 4.310 4.527 0.014 0.000 0.301 183 F C 2.708 178.665 175.800 0.262 0.000 1.087 183 F CA 1.265 59.401 58.000 0.226 0.000 1.274 183 F CB -0.905 38.157 39.000 0.102 0.000 1.009 183 F HN 0.263 nan 8.300 nan 0.000 0.485 184 S N -0.848 115.065 115.700 0.355 0.000 2.423 184 S HA -0.155 4.328 4.470 0.021 0.000 0.231 184 S C 1.685 176.411 174.600 0.209 0.000 1.014 184 S CA 1.215 59.562 58.200 0.244 0.000 0.965 184 S CB -0.523 62.781 63.200 0.173 0.000 0.785 184 S HN 0.327 nan 8.310 nan 0.000 0.495 185 D N 0.623 121.166 120.400 0.238 0.000 2.117 185 D HA -0.090 4.563 4.640 0.021 0.000 0.197 185 D C 1.636 178.032 176.300 0.161 0.000 0.987 185 D CA 1.296 55.412 54.000 0.194 0.000 0.829 185 D CB -0.436 40.517 40.800 0.254 0.000 0.961 185 D HN 0.571 nan 8.370 nan 0.000 0.460 186 Y N 1.926 122.333 120.300 0.179 0.000 2.145 186 Y HA -0.213 4.352 4.550 0.024 0.000 0.286 186 Y C 2.247 178.222 175.900 0.125 0.000 1.145 186 Y CA 1.075 59.251 58.100 0.126 0.000 1.148 186 Y CB -0.367 38.298 38.460 0.341 0.000 0.981 186 Y HN -0.239 nan 8.280 nan 0.000 0.507 187 V N 1.148 121.151 119.914 0.148 0.000 2.392 187 V HA -0.324 3.809 4.120 0.021 0.000 0.249 187 V C 2.471 178.531 176.094 -0.058 0.000 1.059 187 V CA 2.359 64.680 62.300 0.035 0.000 1.051 187 V CB -0.698 31.209 31.823 0.141 0.000 0.658 187 V HN 0.366 nan 8.190 nan 0.000 0.455 188 K N -0.598 119.791 120.400 -0.017 0.000 2.097 188 K HA -0.149 4.183 4.320 0.021 0.000 0.205 188 K C 2.323 178.874 176.600 -0.083 0.000 1.050 188 K CA 1.100 57.370 56.287 -0.028 0.000 0.938 188 K CB 0.106 32.612 32.500 0.009 0.000 0.718 188 K HN 0.286 nan 8.250 nan 0.000 0.442 189 R N 0.024 120.438 120.500 -0.143 0.000 2.164 189 R HA 0.130 4.483 4.340 0.021 0.000 0.198 189 R C 0.454 176.602 176.300 -0.252 0.000 1.028 189 R CA 0.241 56.241 56.100 -0.166 0.000 1.083 189 R CB -0.047 30.164 30.300 -0.149 0.000 1.026 189 R HN 0.079 nan 8.270 nan 0.000 0.514 190 K N 1.830 121.950 120.400 -0.466 0.000 3.016 190 K HA -0.181 4.152 4.320 0.021 0.000 0.262 190 K C -0.504 175.937 176.600 -0.265 0.000 1.043 190 K CA 1.037 56.971 56.287 -0.588 0.000 0.761 190 K CB -1.025 31.225 32.500 -0.416 0.000 1.230 190 K HN 0.171 nan 8.250 nan 0.000 0.485 191 D N -0.612 119.655 120.400 -0.223 0.000 2.389 191 D HA 0.226 4.879 4.640 0.021 0.000 0.256 191 D C -1.974 174.222 176.300 -0.173 0.000 1.239 191 D CA -2.391 51.516 54.000 -0.155 0.000 0.925 191 D CB 1.570 42.288 40.800 -0.137 0.000 1.145 191 D HN -0.212 nan 8.370 nan 0.000 0.542 192 P HA -0.083 nan 4.420 nan 0.000 0.216 192 P C 0.816 178.005 177.300 -0.184 0.000 1.150 192 P CA 0.821 63.806 63.100 -0.190 0.000 0.837 192 P CB 0.515 32.103 31.700 -0.186 0.000 0.786 193 D N -0.606 119.701 120.400 -0.155 0.000 2.097 193 D HA -0.102 4.551 4.640 0.021 0.000 0.197 193 D C 2.003 178.218 176.300 -0.141 0.000 0.984 193 D CA 1.574 55.490 54.000 -0.139 0.000 0.826 193 D CB -0.627 40.103 40.800 -0.118 0.000 0.973 193 D HN 0.071 nan 8.370 nan 0.000 0.460 194 A N 0.797 123.531 122.820 -0.142 0.000 1.930 194 A HA -0.081 4.252 4.320 0.021 0.000 0.217 194 A C 2.395 179.894 177.584 -0.141 0.000 1.175 194 A CA 0.743 52.697 52.037 -0.139 0.000 0.627 194 A CB -0.697 18.233 19.000 -0.117 0.000 0.815 194 A HN 0.177 nan 8.150 nan 0.000 0.443 195 L N -1.099 120.011 121.223 -0.188 0.000 2.201 195 L HA -0.036 4.317 4.340 0.021 0.000 0.212 195 L C 1.700 178.554 176.870 -0.027 0.000 1.105 195 L CA 0.764 55.470 54.840 -0.224 0.000 0.775 195 L CB -0.202 41.440 42.059 -0.694 0.000 0.913 195 L HN 0.330 nan 8.230 nan 0.000 0.440 196 L N -0.992 120.205 121.223 -0.044 0.000 2.728 196 L HA 0.064 4.417 4.340 0.021 0.000 0.238 196 L C 2.105 178.967 176.870 -0.013 0.000 1.143 196 L CA -0.044 54.817 54.840 0.035 0.000 0.937 196 L CB -0.032 42.010 42.059 -0.028 0.000 1.225 196 L HN 0.120 nan 8.230 nan 0.000 0.507 197 K N 0.097 120.431 120.400 -0.110 0.000 2.152 197 K HA -0.183 4.150 4.320 0.021 0.000 0.206 197 K C 1.333 177.821 176.600 -0.187 0.000 1.048 197 K CA 1.309 57.467 56.287 -0.216 0.000 0.933 197 K CB 0.119 32.381 32.500 -0.397 0.000 0.721 197 K HN 0.386 nan 8.250 nan 0.000 0.447 198 H N -0.333 118.782 119.070 0.074 0.000 2.594 198 H HA 0.153 4.721 4.556 0.020 0.000 0.279 198 H C -0.407 174.994 175.328 0.121 0.000 1.042 198 H CA -0.262 55.836 56.048 0.084 0.000 1.177 198 H CB 0.197 30.004 29.762 0.075 0.000 1.524 198 H HN -0.101 nan 8.280 nan 0.000 0.537 199 V N 2.304 122.365 119.914 0.246 0.000 2.540 199 V HA -0.056 4.077 4.120 0.021 0.000 0.297 199 V C 0.343 176.616 176.094 0.298 0.000 1.024 199 V CA 0.518 62.997 62.300 0.298 0.000 1.105 199 V CB 0.352 32.375 31.823 0.333 0.000 0.938 199 V HN 0.177 nan 8.190 nan 0.000 0.482 200 K N 2.876 123.430 120.400 0.257 0.000 2.345 200 K HA 0.370 4.702 4.320 0.021 0.000 0.255 200 K C -0.295 176.352 176.600 0.079 0.000 0.934 200 K CA -0.601 55.781 56.287 0.158 0.000 0.801 200 K CB 1.141 33.690 32.500 0.083 0.000 1.137 200 K HN 0.771 nan 8.250 nan 0.000 0.424 201 H N 3.865 122.747 119.070 -0.313 0.000 3.091 201 H HA -0.016 4.553 4.556 0.021 0.000 0.289 201 H C 0.696 175.793 175.328 -0.386 0.000 0.995 201 H CA -0.050 55.526 56.048 -0.786 0.000 1.461 201 H CB 0.615 29.751 29.762 -1.043 0.000 1.510 201 H HN 0.567 nan 8.280 nan 0.000 0.546 202 M N 4.522 124.084 119.600 -0.062 0.000 2.175 202 M HA -0.088 4.405 4.480 0.021 0.000 0.264 202 M C 1.000 177.180 176.300 -0.199 0.000 1.063 202 M CA 0.903 56.138 55.300 -0.108 0.000 1.119 202 M CB 0.171 32.721 32.600 -0.084 0.000 1.377 202 M HN 0.719 nan 8.290 nan 0.000 0.415 203 L N 0.441 121.490 121.223 -0.289 0.000 3.608 203 L HA -0.248 4.105 4.340 0.021 0.000 0.422 203 L C -0.077 176.676 176.870 -0.194 0.000 1.260 203 L CA -0.238 54.373 54.840 -0.382 0.000 0.889 203 L CB -2.039 39.743 42.059 -0.461 0.000 1.821 203 L HN 0.332 nan 8.230 nan 0.000 0.884 204 L N -1.832 119.314 121.223 -0.129 0.000 2.845 204 L HA 0.533 4.885 4.340 0.021 0.000 0.223 204 L C 0.843 177.681 176.870 -0.053 0.000 1.981 204 L CA -0.979 53.808 54.840 -0.088 0.000 2.671 204 L CB 0.182 42.188 42.059 -0.088 0.000 2.610 204 L HN -0.027 nan 8.230 nan 0.000 0.629 205 L N -0.653 120.551 121.223 -0.032 0.000 2.682 205 L HA 0.312 4.665 4.340 0.021 0.000 0.209 205 L C -0.217 176.675 176.870 0.036 0.000 1.195 205 L CA -0.122 54.725 54.840 0.012 0.000 0.869 205 L CB 0.401 42.479 42.059 0.032 0.000 1.599 205 L HN 0.437 nan 8.230 nan 0.000 0.518 206 T N 0.195 114.816 114.554 0.111 0.000 3.504 206 T HA 0.206 4.569 4.350 0.021 0.000 0.286 206 T C -0.318 174.593 174.700 0.352 0.000 1.530 206 T CA -0.459 61.762 62.100 0.201 0.000 1.652 206 T CB -0.381 68.592 68.868 0.175 0.000 0.895 206 T HN 0.282 nan 8.240 nan 0.000 0.674 207 N N 1.898 120.844 118.700 0.410 0.000 3.124 207 N HA 0.124 4.877 4.740 0.021 0.000 0.284 207 N C 1.277 176.972 175.510 0.308 0.000 1.209 207 N CA -0.039 53.238 53.050 0.379 0.000 1.149 207 N CB 0.808 39.516 38.487 0.367 0.000 1.434 207 N HN 0.370 nan 8.380 nan 0.000 0.529 208 T N -0.488 114.140 114.554 0.124 0.000 2.821 208 T HA -0.035 4.328 4.350 0.021 0.000 0.267 208 T C 1.538 175.978 174.700 -0.433 0.000 1.046 208 T CA 0.933 62.781 62.100 -0.421 0.000 1.139 208 T CB -0.160 68.330 68.868 -0.630 0.000 0.871 208 T HN 0.330 nan 8.240 nan 0.000 0.454 209 F N 1.762 121.659 119.950 -0.088 0.000 2.102 209 F HA 0.071 4.610 4.527 0.021 0.000 0.298 209 F C 2.775 178.517 175.800 -0.096 0.000 1.105 209 F CA 1.131 59.130 58.000 -0.001 0.000 1.239 209 F CB -0.984 38.084 39.000 0.113 0.000 0.991 209 F HN 0.227 nan 8.300 nan 0.000 0.474 210 G N -0.601 108.273 108.800 0.123 0.000 2.422 210 G HA2 -0.192 3.781 3.960 0.021 0.000 0.218 210 G HA3 -0.192 3.781 3.960 0.021 0.000 0.218 210 G C 1.846 176.318 174.900 -0.713 0.000 1.146 210 G CA 0.819 45.860 45.100 -0.098 0.000 0.769 210 G HN 0.460 nan 8.290 nan 0.000 0.547 211 A N 0.638 123.020 122.820 -0.729 0.000 1.898 211 A HA 0.119 4.451 4.320 0.021 0.000 0.216 211 A C 2.381 179.681 177.584 -0.473 0.000 1.181 211 A CA 1.133 52.662 52.037 -0.847 0.000 0.620 211 A CB -0.289 18.243 19.000 -0.781 0.000 0.819 211 A HN 0.368 nan 8.150 nan 0.000 0.442 212 I N -0.081 120.254 120.570 -0.392 0.000 2.353 212 I HA -0.217 3.966 4.170 0.021 0.000 0.248 212 I C 2.162 178.219 176.117 -0.100 0.000 1.119 212 I CA 0.878 62.045 61.300 -0.221 0.000 1.417 212 I CB -0.406 37.467 38.000 -0.213 0.000 1.078 212 I HN 0.354 nan 8.210 nan 0.000 0.421 213 N N 0.365 119.010 118.700 -0.091 0.000 2.166 213 N HA -0.247 4.506 4.740 0.021 0.000 0.186 213 N C 1.920 177.408 175.510 -0.036 0.000 1.019 213 N CA 1.453 54.483 53.050 -0.033 0.000 0.856 213 N CB -0.293 38.193 38.487 -0.003 0.000 0.993 213 N HN 0.378 nan 8.380 nan 0.000 0.426 214 Y N 2.190 122.340 120.300 -0.250 0.000 2.128 214 Y HA -0.199 4.364 4.550 0.022 0.000 0.284 214 Y C 2.340 178.175 175.900 -0.107 0.000 1.154 214 Y CA 1.268 59.244 58.100 -0.206 0.000 1.149 214 Y CB -0.397 37.829 38.460 -0.390 0.000 0.976 214 Y HN -0.228 nan 8.280 nan 0.000 0.505 215 V N 0.514 120.432 119.914 0.006 0.000 2.295 215 V HA -0.352 3.781 4.120 0.021 0.000 0.246 215 V C 2.686 178.814 176.094 0.056 0.000 1.049 215 V CA 1.877 64.164 62.300 -0.021 0.000 1.024 215 V CB -1.584 30.265 31.823 0.043 0.000 0.648 215 V HN 0.593 nan 8.190 nan 0.000 0.447 216 A N 0.449 123.321 122.820 0.087 0.000 1.933 216 A HA -0.225 4.108 4.320 0.021 0.000 0.218 216 A C 2.423 180.053 177.584 0.077 0.000 1.175 216 A CA 2.684 54.799 52.037 0.131 0.000 0.628 216 A CB -0.717 18.309 19.000 0.044 0.000 0.814 216 A HN 0.655 nan 8.150 nan 0.000 0.444 217 T N -4.604 109.936 114.554 -0.024 0.000 3.023 217 T HA 0.139 4.502 4.350 0.021 0.000 0.249 217 T C 1.189 175.821 174.700 -0.115 0.000 1.050 217 T CA 0.842 62.914 62.100 -0.047 0.000 1.088 217 T CB 0.161 69.002 68.868 -0.045 0.000 0.946 217 T HN 0.298 nan 8.240 nan 0.000 0.480 218 E N 0.560 120.590 120.200 -0.284 0.000 2.490 218 E HA 0.316 4.679 4.350 0.021 0.000 0.209 218 E C 1.675 178.062 176.600 -0.354 0.000 0.971 218 E CA 0.191 56.341 56.400 -0.416 0.000 0.988 218 E CB 0.970 30.120 29.700 -0.917 0.000 1.029 218 E HN 0.435 nan 8.360 nan 0.000 0.496 219 V N -0.424 119.321 119.914 -0.281 0.000 3.090 219 V HA 0.124 4.256 4.120 0.021 0.000 0.237 219 V C 0.449 176.465 176.094 -0.129 0.000 1.209 219 V CA 0.233 62.368 62.300 -0.275 0.000 1.209 219 V CB 0.068 31.644 31.823 -0.411 0.000 0.971 219 V HN 0.014 nan 8.190 nan 0.000 0.477 220 F N 3.300 123.292 119.950 0.070 0.000 2.679 220 F HA 0.412 4.951 4.527 0.021 0.000 0.351 220 F C 0.817 176.658 175.800 0.069 0.000 1.279 220 F CA 0.196 58.286 58.000 0.150 0.000 1.227 220 F CB -0.570 38.472 39.000 0.071 0.000 1.623 220 F HN -0.006 nan 8.300 nan 0.000 0.666 221 R N 1.016 121.646 120.500 0.218 0.000 2.628 221 R HA 0.243 4.596 4.340 0.021 0.000 0.288 221 R C 0.896 177.268 176.300 0.121 0.000 0.980 221 R CA -0.782 55.395 56.100 0.127 0.000 0.891 221 R CB 1.868 32.210 30.300 0.070 0.000 1.188 221 R HN 0.404 nan 8.270 nan 0.000 0.450 222 E N 1.343 121.589 120.200 0.077 0.000 2.153 222 E HA -0.220 4.143 4.350 0.021 0.000 0.194 222 E C 0.595 177.235 176.600 0.067 0.000 0.988 222 E CA 1.457 57.892 56.400 0.057 0.000 0.811 222 E CB 0.234 29.953 29.700 0.031 0.000 0.746 222 E HN 0.505 nan 8.360 nan 0.000 0.466 223 E N 0.357 120.594 120.200 0.063 0.000 2.338 223 E HA -0.099 4.264 4.350 0.021 0.000 0.197 223 E C 1.380 178.028 176.600 0.080 0.000 1.007 223 E CA 0.644 57.080 56.400 0.060 0.000 0.849 223 E CB 0.087 29.815 29.700 0.047 0.000 0.774 223 E HN 0.236 nan 8.360 nan 0.000 0.506 224 L N -1.357 119.931 121.223 0.108 0.000 2.728 224 L HA 0.334 4.687 4.340 0.021 0.000 0.238 224 L C 1.127 178.134 176.870 0.229 0.000 1.143 224 L CA 0.224 55.148 54.840 0.141 0.000 0.937 224 L CB 0.451 42.578 42.059 0.114 0.000 1.225 224 L HN 0.316 nan 8.230 nan 0.000 0.507 225 G N -0.020 108.895 108.800 0.191 0.000 2.179 225 G HA2 -0.223 3.750 3.960 0.021 0.000 0.220 225 G HA3 -0.223 3.750 3.960 0.021 0.000 0.220 225 G C 0.443 175.394 174.900 0.085 0.000 0.990 225 G CA -0.144 45.069 45.100 0.189 0.000 0.646 225 G HN 0.423 nan 8.290 nan 0.000 0.517 226 A N 0.319 123.187 122.820 0.080 0.000 2.483 226 A HA 0.663 4.996 4.320 0.021 0.000 0.238 226 A C 0.702 178.205 177.584 -0.135 0.000 1.070 226 A CA 0.449 52.370 52.037 -0.194 0.000 0.770 226 A CB 0.203 19.235 19.000 0.054 0.000 1.008 226 A HN 0.535 nan 8.150 nan 0.000 0.497 227 R N 2.483 122.856 120.500 -0.210 0.000 2.338 227 R HA 0.343 4.696 4.340 0.021 0.000 0.317 227 R C -2.054 174.182 176.300 -0.107 0.000 0.968 227 R CA -1.663 54.358 56.100 -0.132 0.000 0.849 227 R CB 1.110 31.320 30.300 -0.151 0.000 1.128 227 R HN 0.463 nan 8.270 nan 0.000 0.448 228 P HA -0.136 nan 4.420 nan 0.000 0.218 228 P C 0.716 177.968 177.300 -0.079 0.000 1.148 228 P CA 1.613 64.674 63.100 -0.065 0.000 0.822 228 P CB 0.186 31.859 31.700 -0.045 0.000 0.784 229 D N -1.294 119.057 120.400 -0.082 0.000 2.350 229 D HA 0.376 5.029 4.640 0.021 0.000 0.213 229 D C 0.968 177.204 176.300 -0.105 0.000 1.031 229 D CA 0.320 54.270 54.000 -0.082 0.000 0.861 229 D CB -0.263 40.497 40.800 -0.067 0.000 0.926 229 D HN 0.292 nan 8.370 nan 0.000 0.520 230 A N -0.017 122.724 122.820 -0.133 0.000 2.322 230 A HA 0.571 4.904 4.320 0.021 0.000 0.269 230 A C 0.731 178.214 177.584 -0.169 0.000 1.094 230 A CA -0.121 51.815 52.037 -0.168 0.000 0.807 230 A CB 0.486 19.356 19.000 -0.217 0.000 1.047 230 A HN 0.185 nan 8.150 nan 0.000 0.487 231 T N 2.654 117.101 114.554 -0.178 0.000 2.851 231 T HA 0.249 4.612 4.350 0.021 0.000 0.298 231 T C 0.033 174.632 174.700 -0.170 0.000 0.977 231 T CA 0.106 62.108 62.100 -0.162 0.000 1.126 231 T CB 0.199 68.985 68.868 -0.136 0.000 0.916 231 T HN 0.517 nan 8.240 nan 0.000 0.529 232 K N 2.614 122.894 120.400 -0.200 0.000 2.227 232 K HA 0.548 4.880 4.320 0.021 0.000 0.280 232 K C -0.833 175.712 176.600 -0.091 0.000 1.041 232 K CA -0.584 55.556 56.287 -0.244 0.000 0.905 232 K CB 1.178 33.261 32.500 -0.696 0.000 1.068 232 K HN 0.279 nan 8.250 nan 0.000 0.470 233 V N 4.202 124.180 119.914 0.108 0.000 2.656 233 V HA 0.375 4.508 4.120 0.021 0.000 0.307 233 V C -1.146 175.102 176.094 0.257 0.000 1.051 233 V CA -1.050 61.344 62.300 0.156 0.000 0.893 233 V CB 1.791 33.706 31.823 0.153 0.000 0.999 233 V HN 0.529 nan 8.190 nan 0.000 0.426 234 L N 6.084 127.439 121.223 0.219 0.000 2.349 234 L HA 0.671 5.024 4.340 0.021 0.000 0.278 234 L C -1.022 175.976 176.870 0.214 0.000 0.996 234 L CA -0.141 54.824 54.840 0.208 0.000 0.825 234 L CB 1.500 43.675 42.059 0.193 0.000 1.243 234 L HN 0.442 nan 8.230 nan 0.000 0.412 235 I N 6.840 127.527 120.570 0.195 0.000 2.354 235 I HA 0.374 4.556 4.170 0.021 0.000 0.286 235 I C -0.096 176.201 176.117 0.299 0.000 1.007 235 I CA -0.347 61.123 61.300 0.283 0.000 1.167 235 I CB 1.100 39.291 38.000 0.319 0.000 1.320 235 I HN 0.544 nan 8.210 nan 0.000 0.458 236 I N 7.095 127.813 120.570 0.247 0.000 2.359 236 I HA 0.459 4.642 4.170 0.021 0.000 0.294 236 I C -0.084 176.171 176.117 0.229 0.000 0.987 236 I CA -0.419 61.006 61.300 0.208 0.000 1.225 236 I CB 1.586 39.627 38.000 0.068 0.000 1.366 236 I HN 0.320 nan 8.210 nan 0.000 0.466 237 I N 5.003 125.751 120.570 0.296 0.000 2.466 237 I HA 0.494 4.677 4.170 0.021 0.000 0.289 237 I C -0.265 176.021 176.117 0.282 0.000 1.026 237 I CA -0.244 61.192 61.300 0.225 0.000 1.078 237 I CB 2.167 40.290 38.000 0.204 0.000 1.249 237 I HN 0.516 nan 8.210 nan 0.000 0.429 238 T N 2.318 117.006 114.554 0.224 0.000 2.821 238 T HA 0.227 4.590 4.350 0.021 0.000 0.306 238 T C -0.744 174.172 174.700 0.360 0.000 1.313 238 T CA -0.474 61.809 62.100 0.305 0.000 1.012 238 T CB 1.630 70.709 68.868 0.351 0.000 1.298 238 T HN 0.776 nan 8.240 nan 0.000 0.502 239 D N 0.400 121.056 120.400 0.427 0.000 2.431 239 D HA 0.396 5.048 4.640 0.021 0.000 0.213 239 D C 0.659 177.215 176.300 0.427 0.000 1.130 239 D CA 0.103 54.394 54.000 0.484 0.000 0.834 239 D CB 0.385 41.471 40.800 0.476 0.000 0.985 239 D HN 0.807 nan 8.370 nan 0.000 0.504 240 G N -0.600 108.462 108.800 0.437 0.000 2.554 240 G HA2 0.340 4.312 3.960 0.021 0.000 0.306 240 G HA3 0.340 4.312 3.960 0.021 0.000 0.306 240 G C -1.389 173.711 174.900 0.334 0.000 1.320 240 G CA -0.871 44.331 45.100 0.170 0.000 0.800 240 G HN 0.032 nan 8.290 nan 0.000 0.481 241 E N -0.164 120.131 120.200 0.158 0.000 2.373 241 E HA 0.494 4.857 4.350 0.021 0.000 0.263 241 E C 0.561 177.306 176.600 0.242 0.000 1.073 241 E CA -0.166 56.386 56.400 0.253 0.000 0.894 241 E CB 1.448 31.247 29.700 0.166 0.000 1.008 241 E HN 0.701 nan 8.360 nan 0.000 0.420 242 A N 1.292 124.303 122.820 0.319 0.000 2.531 242 A HA 0.023 4.356 4.320 0.021 0.000 0.236 242 A C 1.156 178.906 177.584 0.277 0.000 1.062 242 A CA 0.196 52.423 52.037 0.316 0.000 0.760 242 A CB 0.009 19.279 19.000 0.451 0.000 0.995 242 A HN 0.765 nan 8.150 nan 0.000 0.501 243 T N -0.844 113.852 114.554 0.236 0.000 3.067 243 T HA 0.065 4.427 4.350 0.021 0.000 0.257 243 T C 0.488 175.295 174.700 0.178 0.000 1.105 243 T CA 0.758 62.961 62.100 0.172 0.000 1.104 243 T CB -0.387 68.558 68.868 0.128 0.000 0.925 243 T HN 0.807 nan 8.240 nan 0.000 0.498 244 D N 2.000 122.552 120.400 0.253 0.000 2.541 244 D HA 0.597 5.250 4.640 0.021 0.000 0.276 244 D C -0.065 176.319 176.300 0.139 0.000 1.190 244 D CA -0.627 53.492 54.000 0.198 0.000 1.095 244 D CB 0.765 41.698 40.800 0.222 0.000 1.173 244 D HN 0.390 nan 8.370 nan 0.000 0.604 245 S N -3.739 111.880 115.700 -0.136 0.000 2.615 245 S HA 0.755 5.237 4.470 0.021 0.000 0.269 245 S C 0.092 174.204 174.600 -0.812 0.000 1.161 245 S CA -0.203 57.591 58.200 -0.677 0.000 0.817 245 S CB 1.507 64.518 63.200 -0.315 0.000 1.131 245 S HN 1.473 nan 8.310 nan 0.000 0.467 246 G N 1.258 109.456 108.800 -1.003 0.000 2.233 246 G HA2 0.297 4.270 3.960 0.021 0.000 0.162 246 G HA3 0.297 4.270 3.960 0.021 0.000 0.162 246 G C -1.499 173.228 174.900 -0.288 0.000 1.327 246 G CA 0.091 44.912 45.100 -0.465 0.000 1.187 246 G HN 1.810 nan 8.290 nan 0.000 0.479 247 N N -1.014 117.723 118.700 0.062 0.000 2.647 247 N HA 0.651 5.403 4.740 0.021 0.000 0.266 247 N C -0.008 175.701 175.510 0.332 0.000 1.373 247 N CA -0.394 52.808 53.050 0.253 0.000 0.807 247 N CB 1.492 40.042 38.487 0.105 0.000 1.513 247 N HN 1.361 nan 8.380 nan 0.000 0.505 248 I N -3.727 116.997 120.570 0.256 0.000 3.654 248 I HA 0.484 4.667 4.170 0.021 0.000 0.337 248 I C -0.417 175.743 176.117 0.073 0.000 1.568 248 I CA -0.473 60.922 61.300 0.158 0.000 1.115 248 I CB 0.266 38.348 38.000 0.137 0.000 1.300 248 I HN 0.225 nan 8.210 nan 0.000 0.471 249 D N 2.751 123.188 120.400 0.061 0.000 2.182 249 D HA -0.179 4.473 4.640 0.021 0.000 0.201 249 D C 2.269 178.570 176.300 0.002 0.000 0.986 249 D CA 1.754 55.766 54.000 0.021 0.000 0.847 249 D CB 0.186 40.996 40.800 0.017 0.000 0.942 249 D HN 0.620 nan 8.370 nan 0.000 0.467 250 A N 0.396 123.223 122.820 0.011 0.000 2.125 250 A HA 0.092 4.425 4.320 0.021 0.000 0.219 250 A C 2.029 179.601 177.584 -0.019 0.000 1.156 250 A CA 1.591 53.626 52.037 -0.004 0.000 0.671 250 A CB -0.123 18.881 19.000 0.007 0.000 0.794 250 A HN 0.223 nan 8.150 nan 0.000 0.459 251 A N -1.439 121.372 122.820 -0.016 0.000 2.390 251 A HA 0.271 4.604 4.320 0.021 0.000 0.232 251 A C 1.609 179.154 177.584 -0.065 0.000 1.233 251 A CA 0.008 52.025 52.037 -0.034 0.000 0.907 251 A CB 0.023 19.020 19.000 -0.005 0.000 0.967 251 A HN 0.205 nan 8.150 nan 0.000 0.512 252 K N 1.385 121.748 120.400 -0.062 0.000 2.211 252 K HA -0.128 4.205 4.320 0.021 0.000 0.203 252 K C 0.957 177.486 176.600 -0.118 0.000 1.050 252 K CA 1.462 57.700 56.287 -0.081 0.000 0.945 252 K CB -0.115 32.347 32.500 -0.063 0.000 0.732 252 K HN 0.769 nan 8.250 nan 0.000 0.451 253 D N 0.330 120.656 120.400 -0.123 0.000 2.347 253 D HA -0.067 4.586 4.640 0.021 0.000 0.213 253 D C 0.914 177.104 176.300 -0.183 0.000 0.985 253 D CA 0.043 53.956 54.000 -0.144 0.000 0.879 253 D CB -0.226 40.494 40.800 -0.134 0.000 0.919 253 D HN 0.102 nan 8.370 nan 0.000 0.526 254 I N 1.372 121.823 120.570 -0.197 0.000 2.634 254 I HA -0.006 4.177 4.170 0.021 0.000 0.284 254 I C 0.807 176.811 176.117 -0.188 0.000 1.124 254 I CA -0.646 60.522 61.300 -0.221 0.000 1.417 254 I CB 1.044 38.922 38.000 -0.203 0.000 1.396 254 I HN -0.171 nan 8.210 nan 0.000 0.571 255 I N 6.448 126.922 120.570 -0.160 0.000 2.505 255 I HA 0.104 4.287 4.170 0.021 0.000 0.287 255 I C 0.334 176.386 176.117 -0.109 0.000 1.104 255 I CA 0.387 61.577 61.300 -0.184 0.000 1.387 255 I CB -0.211 37.766 38.000 -0.038 0.000 1.404 255 I HN 0.537 nan 8.210 nan 0.000 0.528 256 R N 6.142 126.483 120.500 -0.265 0.000 2.409 256 R HA 0.441 4.794 4.340 0.021 0.000 0.313 256 R C -1.308 174.941 176.300 -0.084 0.000 0.953 256 R CA -0.586 55.459 56.100 -0.091 0.000 0.849 256 R CB 1.593 31.837 30.300 -0.093 0.000 1.171 256 R HN 0.346 nan 8.270 nan 0.000 0.458 257 Y N 2.469 122.876 120.300 0.178 0.000 2.361 257 Y HA 0.489 5.051 4.550 0.021 0.000 0.332 257 Y C 0.160 176.152 175.900 0.153 0.000 1.101 257 Y CA -0.777 57.465 58.100 0.237 0.000 1.137 257 Y CB 1.606 40.215 38.460 0.248 0.000 1.207 257 Y HN 0.431 nan 8.280 nan 0.000 0.463 258 I N 4.284 125.017 120.570 0.273 0.000 2.498 258 I HA 0.487 4.670 4.170 0.021 0.000 0.290 258 I C -1.453 174.729 176.117 0.107 0.000 1.032 258 I CA -0.715 60.686 61.300 0.170 0.000 1.073 258 I CB 1.049 39.127 38.000 0.130 0.000 1.251 258 I HN 0.528 nan 8.210 nan 0.000 0.426 259 I N 7.407 128.014 120.570 0.061 0.000 2.328 259 I HA 0.410 4.593 4.170 0.021 0.000 0.287 259 I C 0.479 176.534 176.117 -0.103 0.000 1.012 259 I CA -0.385 60.892 61.300 -0.039 0.000 1.195 259 I CB 1.373 39.321 38.000 -0.088 0.000 1.350 259 I HN 0.637 nan 8.210 nan 0.000 0.464 260 G N 7.610 116.277 108.800 -0.221 0.000 2.335 260 G HA2 0.738 4.711 3.960 0.021 0.000 0.316 260 G HA3 0.738 4.711 3.960 0.021 0.000 0.316 260 G C -0.642 174.202 174.900 -0.094 0.000 1.129 260 G CA -0.378 44.501 45.100 -0.368 0.000 0.899 260 G HN 0.501 nan 8.290 nan 0.000 0.448 261 I N 2.014 122.658 120.570 0.123 0.000 2.465 261 I HA 0.713 4.896 4.170 0.021 0.000 0.291 261 I C 0.695 176.901 176.117 0.148 0.000 1.014 261 I CA -0.231 61.028 61.300 -0.068 0.000 1.093 261 I CB 1.864 39.416 38.000 -0.746 0.000 1.267 261 I HN 0.938 nan 8.210 nan 0.000 0.431 262 G N 5.432 114.305 108.800 0.121 0.000 2.447 262 G HA2 -0.192 3.780 3.960 0.021 0.000 0.220 262 G HA3 -0.192 3.780 3.960 0.021 0.000 0.220 262 G C 0.332 175.248 174.900 0.026 0.000 1.261 262 G CA -0.016 45.139 45.100 0.091 0.000 1.000 262 G HN 0.845 nan 8.290 nan 0.000 0.515 263 K N -0.665 119.671 120.400 -0.106 0.000 2.280 263 K HA -0.055 4.278 4.320 0.021 0.000 0.202 263 K C 1.510 177.982 176.600 -0.214 0.000 1.047 263 K CA 1.933 58.119 56.287 -0.168 0.000 0.942 263 K CB -0.147 32.209 32.500 -0.241 0.000 0.739 263 K HN 0.532 nan 8.250 nan 0.000 0.457 264 H N -0.496 118.432 119.070 -0.237 0.000 2.551 264 H HA 0.065 4.634 4.556 0.021 0.000 0.266 264 H C -0.101 174.862 175.328 -0.608 0.000 0.977 264 H CA 0.418 56.181 56.048 -0.474 0.000 1.163 264 H CB 0.114 29.455 29.762 -0.701 0.000 1.381 264 H HN 0.222 nan 8.280 nan 0.000 0.581 265 F N 0.348 120.380 119.950 0.136 0.000 2.881 265 F HA 0.248 4.787 4.527 0.021 0.000 0.343 265 F C 1.407 177.244 175.800 0.062 0.000 1.233 265 F CA -0.577 57.480 58.000 0.096 0.000 1.262 265 F CB 0.706 39.759 39.000 0.089 0.000 0.980 265 F HN -0.116 nan 8.300 nan 0.000 0.506 266 Q N 0.017 119.909 119.800 0.153 0.000 2.331 266 Q HA 0.054 4.406 4.340 0.021 0.000 0.203 266 Q C 1.093 177.150 176.000 0.095 0.000 0.944 266 Q CA 0.687 56.553 55.803 0.105 0.000 0.892 266 Q CB 0.041 28.813 28.738 0.057 0.000 0.983 266 Q HN 0.441 nan 8.270 nan 0.000 0.482 267 T N -3.537 111.078 114.554 0.102 0.000 2.945 267 T HA 0.551 4.914 4.350 0.021 0.000 0.286 267 T C 1.123 175.878 174.700 0.092 0.000 1.025 267 T CA 0.030 62.178 62.100 0.081 0.000 1.039 267 T CB 1.775 70.680 68.868 0.062 0.000 1.068 267 T HN 0.061 nan 8.240 nan 0.000 0.497 268 K N 0.430 120.872 120.400 0.069 0.000 2.097 268 K HA 0.033 4.366 4.320 0.021 0.000 0.206 268 K C 2.538 179.162 176.600 0.040 0.000 1.049 268 K CA 2.249 58.573 56.287 0.062 0.000 0.933 268 K CB -1.892 30.638 32.500 0.050 0.000 0.717 268 K HN 0.966 nan 8.250 nan 0.000 0.442 269 E N 1.150 121.372 120.200 0.037 0.000 2.051 269 E HA -0.187 4.176 4.350 0.021 0.000 0.192 269 E C 2.324 178.946 176.600 0.037 0.000 0.991 269 E CA 2.228 58.639 56.400 0.020 0.000 0.799 269 E CB -1.055 28.659 29.700 0.024 0.000 0.748 269 E HN 0.952 nan 8.360 nan 0.000 0.449 270 S N 0.210 115.963 115.700 0.089 0.000 2.402 270 S HA -0.204 4.279 4.470 0.021 0.000 0.229 270 S C 2.226 176.998 174.600 0.287 0.000 1.021 270 S CA 1.278 59.573 58.200 0.159 0.000 0.974 270 S CB -0.162 63.127 63.200 0.147 0.000 0.800 270 S HN 0.642 nan 8.310 nan 0.000 0.484 271 Q N 1.086 121.024 119.800 0.229 0.000 2.170 271 Q HA -0.054 4.299 4.340 0.021 0.000 0.203 271 Q C 2.087 178.063 176.000 -0.040 0.000 0.976 271 Q CA 1.441 57.346 55.803 0.169 0.000 0.858 271 Q CB -0.252 28.569 28.738 0.138 0.000 0.907 271 Q HN 0.713 nan 8.270 nan 0.000 0.433 272 E N -0.040 120.029 120.200 -0.219 0.000 2.268 272 E HA -0.146 4.217 4.350 0.021 0.000 0.195 272 E C 1.941 178.302 176.600 -0.399 0.000 0.995 272 E CA 1.426 57.408 56.400 -0.697 0.000 0.836 272 E CB -0.040 29.405 29.700 -0.424 0.000 0.763 272 E HN 0.489 nan 8.360 nan 0.000 0.491 273 T N -0.931 113.570 114.554 -0.087 0.000 3.007 273 T HA -0.068 4.295 4.350 0.021 0.000 0.270 273 T C 1.758 176.474 174.700 0.027 0.000 1.107 273 T CA 0.587 62.694 62.100 0.011 0.000 1.118 273 T CB -0.124 68.834 68.868 0.150 0.000 0.889 273 T HN 0.104 nan 8.240 nan 0.000 0.506 274 L N -0.500 120.765 121.223 0.072 0.000 2.446 274 L HA 0.194 4.547 4.340 0.021 0.000 0.219 274 L C 2.618 179.581 176.870 0.155 0.000 1.116 274 L CA 0.508 55.451 54.840 0.172 0.000 0.844 274 L CB -0.569 41.536 42.059 0.076 0.000 0.970 274 L HN 0.403 nan 8.230 nan 0.000 0.457 275 H N 1.145 120.176 119.070 -0.065 0.000 2.421 275 H HA -0.177 4.391 4.556 0.021 0.000 0.298 275 H C 2.003 177.246 175.328 -0.142 0.000 1.087 275 H CA 1.305 57.312 56.048 -0.068 0.000 1.330 275 H CB 0.129 29.863 29.762 -0.047 0.000 1.388 275 H HN 0.400 nan 8.280 nan 0.000 0.526 276 K N 0.697 120.997 120.400 -0.168 0.000 2.360 276 K HA -0.107 4.226 4.320 0.021 0.000 0.201 276 K C 0.810 177.186 176.600 -0.374 0.000 1.046 276 K CA 1.331 57.425 56.287 -0.321 0.000 0.945 276 K CB -0.052 32.166 32.500 -0.471 0.000 0.750 276 K HN 0.171 nan 8.250 nan 0.000 0.464 277 F N 1.266 121.177 119.950 -0.065 0.000 2.746 277 F HA 0.341 4.881 4.527 0.022 0.000 0.297 277 F C 1.113 176.852 175.800 -0.101 0.000 1.113 277 F CA -0.512 57.416 58.000 -0.121 0.000 1.367 277 F CB 0.231 39.142 39.000 -0.148 0.000 1.111 277 F HN 0.057 nan 8.300 nan 0.000 0.590 278 A N -0.649 122.197 122.820 0.043 0.000 2.322 278 A HA 0.669 5.002 4.320 0.021 0.000 0.327 278 A C 0.417 177.884 177.584 -0.195 0.000 1.134 278 A CA -0.512 51.498 52.037 -0.045 0.000 0.831 278 A CB 0.483 19.493 19.000 0.016 0.000 1.288 278 A HN -0.001 nan 8.150 nan 0.000 0.472 279 S N 0.619 116.045 115.700 -0.456 0.000 2.596 279 S HA 0.266 4.749 4.470 0.021 0.000 0.260 279 S C -0.037 174.290 174.600 -0.456 0.000 1.336 279 S CA -0.220 57.546 58.200 -0.723 0.000 0.993 279 S CB 0.155 62.390 63.200 -1.609 0.000 0.923 279 S HN 0.545 nan 8.310 nan 0.000 0.567 280 K N 2.251 122.464 120.400 -0.313 0.000 2.182 280 K HA 0.503 4.836 4.320 0.021 0.000 0.262 280 K C -2.480 174.218 176.600 0.163 0.000 0.957 280 K CA -2.280 53.982 56.287 -0.042 0.000 0.842 280 K CB 0.531 32.995 32.500 -0.059 0.000 1.099 280 K HN 0.389 nan 8.250 nan 0.000 0.438 281 P HA 0.255 nan 4.420 nan 0.000 0.282 281 P C 0.150 177.484 177.300 0.057 0.000 1.259 281 P CA -0.499 62.642 63.100 0.068 0.000 0.826 281 P CB 1.125 32.838 31.700 0.021 0.000 1.064 282 A N 1.877 124.624 122.820 -0.122 0.000 2.024 282 A HA -0.177 4.156 4.320 0.021 0.000 0.220 282 A C 2.128 179.608 177.584 -0.172 0.000 1.164 282 A CA 2.172 54.036 52.037 -0.289 0.000 0.643 282 A CB -1.645 16.788 19.000 -0.945 0.000 0.806 282 A HN 0.683 nan 8.150 nan 0.000 0.451 283 S N -0.273 115.358 115.700 -0.115 0.000 2.419 283 S HA -0.189 4.293 4.470 0.021 0.000 0.233 283 S C 1.665 176.209 174.600 -0.094 0.000 1.016 283 S CA 1.594 59.748 58.200 -0.077 0.000 0.974 283 S CB -0.143 63.028 63.200 -0.049 0.000 0.786 283 S HN 0.672 nan 8.310 nan 0.000 0.492 284 E N 0.670 120.775 120.200 -0.158 0.000 2.162 284 E HA 0.208 4.571 4.350 0.021 0.000 0.193 284 E C 1.061 177.450 176.600 -0.353 0.000 0.953 284 E CA 0.570 56.772 56.400 -0.330 0.000 0.849 284 E CB -0.380 28.936 29.700 -0.639 0.000 0.810 284 E HN 0.540 nan 8.360 nan 0.000 0.470 285 F N 0.034 119.914 119.950 -0.117 0.000 2.749 285 F HA 0.305 4.844 4.527 0.021 0.000 0.300 285 F C 0.102 175.879 175.800 -0.038 0.000 1.103 285 F CA -0.113 57.736 58.000 -0.252 0.000 1.342 285 F CB 0.929 39.651 39.000 -0.463 0.000 1.098 285 F HN -0.200 nan 8.300 nan 0.000 0.586 286 V N 2.425 122.388 119.914 0.082 0.000 2.347 286 V HA 0.311 4.443 4.120 0.021 0.000 0.280 286 V C -0.273 175.848 176.094 0.045 0.000 1.021 286 V CA -0.924 61.411 62.300 0.057 0.000 0.847 286 V CB 1.162 32.977 31.823 -0.013 0.000 0.990 286 V HN -0.112 nan 8.190 nan 0.000 0.444 287 K N 5.494 125.924 120.400 0.049 0.000 2.235 287 K HA 0.600 4.933 4.320 0.021 0.000 0.266 287 K C -0.915 175.654 176.600 -0.052 0.000 0.980 287 K CA -0.600 55.692 56.287 0.008 0.000 0.849 287 K CB 2.376 34.884 32.500 0.013 0.000 1.098 287 K HN 0.370 nan 8.250 nan 0.000 0.445 288 I N 4.683 125.228 120.570 -0.042 0.000 2.362 288 I HA 0.395 4.577 4.170 0.021 0.000 0.289 288 I C -0.083 176.015 176.117 -0.031 0.000 0.994 288 I CA -0.722 60.549 61.300 -0.048 0.000 1.158 288 I CB 0.890 38.892 38.000 0.002 0.000 1.315 288 I HN 0.358 nan 8.210 nan 0.000 0.451 289 L N 3.809 125.003 121.223 -0.049 0.000 2.365 289 L HA 0.464 4.816 4.340 0.021 0.000 0.273 289 L C 1.265 178.121 176.870 -0.023 0.000 1.000 289 L CA -0.436 54.368 54.840 -0.060 0.000 0.819 289 L CB 1.827 43.801 42.059 -0.142 0.000 1.284 289 L HN 0.708 nan 8.230 nan 0.000 0.418 290 D N 1.135 121.533 120.400 -0.004 0.000 2.144 290 D HA -0.015 4.638 4.640 0.021 0.000 0.200 290 D C 0.869 177.183 176.300 0.022 0.000 0.978 290 D CA 1.829 55.842 54.000 0.022 0.000 0.833 290 D CB 0.125 40.939 40.800 0.023 0.000 0.961 290 D HN 0.695 nan 8.370 nan 0.000 0.470 291 T N -5.611 108.946 114.554 0.005 0.000 2.864 291 T HA 0.497 4.860 4.350 0.021 0.000 0.299 291 T C 0.033 174.739 174.700 0.011 0.000 1.166 291 T CA -0.611 61.524 62.100 0.058 0.000 1.007 291 T CB 1.103 70.022 68.868 0.085 0.000 1.219 291 T HN -0.013 nan 8.240 nan 0.000 0.506 292 F N 0.835 120.786 119.950 0.002 0.000 2.451 292 F HA 0.159 4.698 4.527 0.021 0.000 0.299 292 F C 2.923 178.709 175.800 -0.024 0.000 1.101 292 F CA 1.526 59.515 58.000 -0.019 0.000 1.436 292 F CB -0.690 38.303 39.000 -0.012 0.000 1.074 292 F HN 0.915 nan 8.300 nan 0.000 0.553 293 E N 0.750 121.036 120.200 0.143 0.000 2.204 293 E HA -0.177 4.186 4.350 0.021 0.000 0.195 293 E C 1.873 178.501 176.600 0.045 0.000 0.990 293 E CA 1.238 57.687 56.400 0.082 0.000 0.821 293 E CB -0.820 28.920 29.700 0.067 0.000 0.750 293 E HN 0.422 nan 8.360 nan 0.000 0.477 294 K N -0.413 119.994 120.400 0.012 0.000 2.486 294 K HA 0.205 4.537 4.320 0.021 0.000 0.194 294 K C 2.087 178.669 176.600 -0.030 0.000 1.033 294 K CA 0.337 56.619 56.287 -0.009 0.000 1.004 294 K CB 0.011 32.492 32.500 -0.031 0.000 0.798 294 K HN 0.335 nan 8.250 nan 0.000 0.495 295 L N 1.071 122.255 121.223 -0.065 0.000 2.131 295 L HA -0.216 4.137 4.340 0.021 0.000 0.210 295 L C 2.131 179.076 176.870 0.124 0.000 1.092 295 L CA 1.440 56.207 54.840 -0.121 0.000 0.759 295 L CB -0.263 41.677 42.059 -0.198 0.000 0.903 295 L HN 0.157 nan 8.230 nan 0.000 0.435 296 K N -0.293 120.187 120.400 0.134 0.000 2.057 296 K HA -0.164 4.169 4.320 0.021 0.000 0.207 296 K C 1.663 178.387 176.600 0.206 0.000 1.049 296 K CA 1.435 57.840 56.287 0.197 0.000 0.931 296 K CB -0.157 32.416 32.500 0.121 0.000 0.714 296 K HN 0.296 nan 8.250 nan 0.000 0.440 297 D N 1.008 121.478 120.400 0.117 0.000 2.144 297 D HA -0.134 4.519 4.640 0.021 0.000 0.200 297 D C 1.891 178.242 176.300 0.086 0.000 0.978 297 D CA 0.724 54.772 54.000 0.079 0.000 0.833 297 D CB -0.131 40.693 40.800 0.040 0.000 0.961 297 D HN 0.023 nan 8.370 nan 0.000 0.470 298 L N 0.330 121.616 121.223 0.104 0.000 2.046 298 L HA -0.116 4.237 4.340 0.021 0.000 0.208 298 L C 2.090 179.102 176.870 0.236 0.000 1.077 298 L CA 1.325 56.235 54.840 0.117 0.000 0.747 298 L CB -0.781 41.305 42.059 0.046 0.000 0.896 298 L HN -0.083 nan 8.230 nan 0.000 0.432 299 F N 0.158 120.257 119.950 0.248 0.000 2.126 299 F HA -0.221 4.318 4.527 0.021 0.000 0.299 299 F C 2.288 178.124 175.800 0.061 0.000 1.096 299 F CA 2.152 60.266 58.000 0.190 0.000 1.255 299 F CB -0.978 38.108 39.000 0.143 0.000 0.997 299 F HN 0.088 nan 8.300 nan 0.000 0.479 300 T N 0.300 114.791 114.554 -0.104 0.000 2.720 300 T HA -0.222 4.141 4.350 0.021 0.000 0.268 300 T C 2.115 176.687 174.700 -0.214 0.000 1.037 300 T CA 2.106 64.073 62.100 -0.221 0.000 1.144 300 T CB -0.767 68.073 68.868 -0.046 0.000 0.864 300 T HN 0.573 nan 8.240 nan 0.000 0.444 301 E N 1.044 121.177 120.200 -0.111 0.000 2.072 301 E HA 0.055 4.418 4.350 0.021 0.000 0.190 301 E C 2.146 178.676 176.600 -0.116 0.000 0.982 301 E CA 0.888 57.235 56.400 -0.089 0.000 0.803 301 E CB -0.943 28.734 29.700 -0.039 0.000 0.755 301 E HN 0.561 nan 8.360 nan 0.000 0.453 302 L N 0.358 121.511 121.223 -0.116 0.000 2.056 302 L HA -0.198 4.155 4.340 0.021 0.000 0.207 302 L C 3.099 179.856 176.870 -0.189 0.000 1.078 302 L CA 1.636 56.412 54.840 -0.107 0.000 0.749 302 L CB -0.267 41.789 42.059 -0.004 0.000 0.901 302 L HN 0.452 nan 8.230 nan 0.000 0.433 303 Q N 1.445 121.014 119.800 -0.386 0.000 2.226 303 Q HA -0.232 4.121 4.340 0.021 0.000 0.204 303 Q C 1.759 177.623 176.000 -0.226 0.000 0.975 303 Q CA 1.574 57.132 55.803 -0.408 0.000 0.866 303 Q CB -0.099 28.183 28.738 -0.760 0.000 0.915 303 Q HN 0.487 nan 8.270 nan 0.000 0.440 304 K N 0.424 120.711 120.400 -0.187 0.000 2.283 304 K HA -0.059 4.274 4.320 0.021 0.000 0.202 304 K C 1.809 178.361 176.600 -0.080 0.000 1.048 304 K CA 1.047 57.265 56.287 -0.115 0.000 0.948 304 K CB 0.104 32.547 32.500 -0.096 0.000 0.742 304 K HN 0.204 nan 8.250 nan 0.000 0.458 305 K N 0.426 120.778 120.400 -0.079 0.000 2.487 305 K HA 0.074 4.406 4.320 0.021 0.000 0.192 305 K C 0.535 177.118 176.600 -0.028 0.000 1.027 305 K CA 0.172 56.433 56.287 -0.044 0.000 1.054 305 K CB 0.238 32.715 32.500 -0.039 0.000 0.824 305 K HN 0.022 nan 8.250 nan 0.000 0.510 306 I N 0.000 120.543 120.570 -0.045 0.000 2.984 306 I HA 0.000 4.183 4.170 0.021 0.000 0.288 306 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 306 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494