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 2qgq_1_H DATA FIRST_RESID 136 DATA SEQUENCE ERPYAYVKIS DGXXXXXXXX XXXXXXGSLR SRSIEDITRE VEDLLKEGKK DATA SEQUENCE EIILVAQDTT SYGIDLYRKQ ALPDLLRRLN SLNGEFWIRV XYLHPDHLTE DATA SEQUENCE EIISAXLELD KVVKYFDVPV QHGSDKILKL XGRTKSSEEL KKXLSSIRER DATA SEQUENCE FPDAVLRTSI IVGFPGETEE DFEELKQFVE EIQFDKLGAF VYSDXXXXXX DATA SEQUENCE XXXXXKVDPE XAKRRQEELL LLQAEISNSR LDRFVGKKLK FLVEGKEGKF DATA SEQUENCE LVGRTWTEAP EVDGVVFVRG KGKIGDFLEV VIKEHDEYDX WGSVI 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 136 E HA 0.000 nan 4.350 nan 0.000 0.291 136 E C 0.000 176.520 176.600 -0.134 0.000 1.382 136 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 136 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 137 R N 2.498 122.881 120.500 -0.195 0.000 2.537 137 R HA 0.197 4.672 4.340 0.224 0.000 0.280 137 R C -1.527 174.600 176.300 -0.288 0.000 1.058 137 R CA -0.698 55.228 56.100 -0.289 0.000 1.057 137 R CB 0.501 30.465 30.300 -0.559 0.000 0.973 137 R HN 0.132 nan 8.270 nan 0.000 0.438 138 P HA -0.076 nan 4.420 nan 0.000 0.245 138 P C -0.847 176.379 177.300 -0.123 0.000 1.212 138 P CA 0.852 63.847 63.100 -0.176 0.000 0.774 138 P CB 0.164 31.749 31.700 -0.192 0.000 0.999 139 Y N -1.039 119.156 120.300 -0.176 0.000 2.587 139 Y HA 0.815 5.500 4.550 0.226 0.000 0.337 139 Y C -0.884 174.882 175.900 -0.224 0.000 1.065 139 Y CA -1.866 56.118 58.100 -0.194 0.000 1.126 139 Y CB 1.104 39.431 38.460 -0.221 0.000 1.279 139 Y HN -0.044 nan 8.280 nan 0.000 0.489 140 A N 1.334 124.098 122.820 -0.093 0.000 2.547 140 A HA 0.635 5.089 4.320 0.224 0.000 0.297 140 A C -2.279 175.235 177.584 -0.118 0.000 1.056 140 A CA -0.880 51.062 52.037 -0.157 0.000 0.688 140 A CB 0.614 19.550 19.000 -0.107 0.000 1.282 140 A HN 0.779 nan 8.150 nan 0.000 0.400 141 Y N 0.569 120.942 120.300 0.120 0.000 2.308 141 Y HA 0.506 5.189 4.550 0.222 0.000 0.329 141 Y C 0.252 176.190 175.900 0.064 0.000 1.111 141 Y CA -0.332 57.837 58.100 0.115 0.000 1.179 141 Y CB 1.841 40.378 38.460 0.129 0.000 1.201 141 Y HN 0.367 nan 8.280 nan 0.000 0.483 142 V N 4.116 124.160 119.914 0.216 0.000 2.407 142 V HA 0.244 4.498 4.120 0.224 0.000 0.291 142 V C -0.451 175.713 176.094 0.115 0.000 1.018 142 V CA -1.392 60.978 62.300 0.118 0.000 0.842 142 V CB 1.494 33.350 31.823 0.056 0.000 0.996 142 V HN 0.604 nan 8.190 nan 0.000 0.426 143 K N 4.780 125.236 120.400 0.094 0.000 2.273 143 K HA 0.366 4.820 4.320 0.224 0.000 0.287 143 K C 1.132 177.775 176.600 0.072 0.000 1.089 143 K CA -0.325 56.009 56.287 0.079 0.000 0.909 143 K CB 0.610 33.145 32.500 0.058 0.000 1.123 143 K HN 0.810 nan 8.250 nan 0.000 0.473 144 I N -0.470 120.144 120.570 0.073 0.000 3.251 144 I HA 0.096 4.400 4.170 0.224 0.000 0.277 144 I C -0.205 176.050 176.117 0.231 0.000 1.268 144 I CA -0.049 61.303 61.300 0.086 0.000 1.449 144 I CB 0.394 38.336 38.000 -0.097 0.000 1.083 144 I HN 0.167 nan 8.210 nan 0.000 0.464 145 S N 0.838 116.636 115.700 0.165 0.000 2.547 145 S HA 0.377 4.982 4.470 0.224 0.000 0.270 145 S C -1.456 173.185 174.600 0.068 0.000 1.150 145 S CA -0.666 57.617 58.200 0.138 0.000 0.850 145 S CB 1.999 65.298 63.200 0.166 0.000 1.118 145 S HN 0.508 nan 8.310 nan 0.000 0.461 146 D N -0.540 119.883 120.400 0.040 0.000 2.945 146 D HA 0.546 5.321 4.640 0.224 0.000 0.340 146 D C 0.057 176.358 176.300 0.002 0.000 1.240 146 D CA -0.460 53.548 54.000 0.013 0.000 0.749 146 D CB 0.416 41.221 40.800 0.010 0.000 1.217 146 D HN 0.669 nan 8.370 nan 0.000 0.514 163 S N 1.978 117.669 115.700 -0.016 0.000 2.549 163 S HA 0.378 4.982 4.470 0.224 0.000 0.286 163 S C 0.533 175.119 174.600 -0.023 0.000 1.314 163 S CA -0.486 57.702 58.200 -0.021 0.000 1.062 163 S CB 0.209 63.395 63.200 -0.024 0.000 0.865 163 S HN 0.412 nan 8.310 nan 0.000 0.498 164 L N 6.073 127.279 121.223 -0.028 0.000 2.477 164 L HA 0.276 4.750 4.340 0.224 0.000 0.272 164 L C -0.149 176.698 176.870 -0.038 0.000 1.157 164 L CA 0.764 55.588 54.840 -0.028 0.000 0.889 164 L CB 0.006 42.042 42.059 -0.038 0.000 1.158 164 L HN 0.722 nan 8.230 nan 0.000 0.473 165 R N 3.708 124.193 120.500 -0.025 0.000 2.412 165 R HA 0.340 4.814 4.340 0.224 0.000 0.304 165 R C -0.582 175.710 176.300 -0.012 0.000 1.066 165 R CA -0.486 55.595 56.100 -0.032 0.000 0.923 165 R CB 1.320 31.608 30.300 -0.021 0.000 1.156 165 R HN 0.509 nan 8.270 nan 0.000 0.513 166 S N 2.418 118.088 115.700 -0.050 0.000 2.554 166 S HA 0.471 5.076 4.470 0.224 0.000 0.278 166 S C 0.411 175.029 174.600 0.031 0.000 1.242 166 S CA -0.697 57.500 58.200 -0.006 0.000 1.051 166 S CB 1.629 64.684 63.200 -0.242 0.000 0.986 166 S HN 0.279 nan 8.310 nan 0.000 0.502 167 R N 1.257 121.868 120.500 0.185 0.000 2.500 167 R HA 0.359 4.833 4.340 0.224 0.000 0.275 167 R C 0.540 176.978 176.300 0.230 0.000 1.051 167 R CA -0.402 55.789 56.100 0.152 0.000 1.088 167 R CB 0.692 31.079 30.300 0.145 0.000 1.063 167 R HN 0.783 nan 8.270 nan 0.000 0.511 168 S N 1.307 117.095 115.700 0.148 0.000 2.579 168 S HA 0.061 4.665 4.470 0.224 0.000 0.275 168 S C 1.502 176.292 174.600 0.317 0.000 1.345 168 S CA -0.578 57.754 58.200 0.220 0.000 1.031 168 S CB 0.485 63.766 63.200 0.135 0.000 0.892 168 S HN 0.577 nan 8.310 nan 0.000 0.529 169 I N 1.664 122.493 120.570 0.432 0.000 2.208 169 I HA -0.209 4.095 4.170 0.224 0.000 0.245 169 I C 2.599 178.805 176.117 0.147 0.000 1.097 169 I CA 1.631 63.095 61.300 0.273 0.000 1.363 169 I CB -0.525 37.591 38.000 0.195 0.000 1.051 169 I HN 0.780 nan 8.210 nan 0.000 0.413 170 E N 0.754 121.038 120.200 0.140 0.000 2.085 170 E HA -0.251 4.233 4.350 0.224 0.000 0.194 170 E C 1.479 178.119 176.600 0.067 0.000 0.994 170 E CA 1.444 57.895 56.400 0.085 0.000 0.801 170 E CB -0.686 29.061 29.700 0.078 0.000 0.743 170 E HN 0.501 nan 8.360 nan 0.000 0.453 171 D N 1.057 121.505 120.400 0.080 0.000 2.117 171 D HA -0.032 4.742 4.640 0.224 0.000 0.198 171 D C 2.243 178.570 176.300 0.045 0.000 0.982 171 D CA 0.706 54.740 54.000 0.057 0.000 0.828 171 D CB -0.221 40.615 40.800 0.061 0.000 0.967 171 D HN 0.231 nan 8.370 nan 0.000 0.464 172 I N 0.707 121.312 120.570 0.058 0.000 2.252 172 I HA -0.218 4.086 4.170 0.224 0.000 0.245 172 I C 2.254 178.373 176.117 0.003 0.000 1.102 172 I CA 0.966 62.281 61.300 0.026 0.000 1.385 172 I CB -0.351 37.652 38.000 0.006 0.000 1.064 172 I HN -0.040 nan 8.210 nan 0.000 0.414 173 T N 0.459 115.021 114.554 0.013 0.000 2.684 173 T HA -0.184 4.301 4.350 0.224 0.000 0.267 173 T C 2.055 176.747 174.700 -0.013 0.000 1.036 173 T CA 1.328 63.428 62.100 -0.001 0.000 1.148 173 T CB -0.253 68.624 68.868 0.015 0.000 0.863 173 T HN 0.282 nan 8.240 nan 0.000 0.436 174 R N 0.590 121.089 120.500 -0.001 0.000 2.096 174 R HA -0.077 4.397 4.340 0.224 0.000 0.235 174 R C 2.598 178.885 176.300 -0.022 0.000 1.127 174 R CA 1.340 57.434 56.100 -0.009 0.000 0.968 174 R CB -0.182 30.119 30.300 0.002 0.000 0.861 174 R HN 0.555 nan 8.270 nan 0.000 0.440 175 E N 0.414 120.604 120.200 -0.017 0.000 2.051 175 E HA -0.164 4.320 4.350 0.224 0.000 0.192 175 E C 1.872 178.441 176.600 -0.051 0.000 0.991 175 E CA 1.359 57.744 56.400 -0.025 0.000 0.799 175 E CB 0.154 29.847 29.700 -0.011 0.000 0.748 175 E HN 0.086 nan 8.360 nan 0.000 0.449 176 V N 1.333 121.208 119.914 -0.065 0.000 2.343 176 V HA -0.243 4.011 4.120 0.224 0.000 0.247 176 V C 2.440 178.442 176.094 -0.152 0.000 1.051 176 V CA 2.141 64.372 62.300 -0.116 0.000 1.036 176 V CB -0.638 31.108 31.823 -0.128 0.000 0.654 176 V HN 0.313 nan 8.190 nan 0.000 0.451 177 E N 0.826 120.959 120.200 -0.113 0.000 2.085 177 E HA -0.246 4.238 4.350 0.224 0.000 0.194 177 E C 1.757 178.301 176.600 -0.093 0.000 0.994 177 E CA 1.860 58.198 56.400 -0.105 0.000 0.801 177 E CB -0.447 29.217 29.700 -0.059 0.000 0.743 177 E HN 0.594 nan 8.360 nan 0.000 0.453 178 D N -0.532 119.824 120.400 -0.072 0.000 2.144 178 D HA -0.104 4.670 4.640 0.224 0.000 0.199 178 D C 1.925 178.178 176.300 -0.079 0.000 0.984 178 D CA 0.870 54.833 54.000 -0.062 0.000 0.834 178 D CB -0.117 40.655 40.800 -0.046 0.000 0.955 178 D HN 0.232 nan 8.370 nan 0.000 0.465 179 L N -0.128 121.037 121.223 -0.097 0.000 2.056 179 L HA -0.103 4.371 4.340 0.224 0.000 0.207 179 L C 2.349 179.138 176.870 -0.136 0.000 1.078 179 L CA 0.615 55.388 54.840 -0.112 0.000 0.749 179 L CB -0.256 41.732 42.059 -0.117 0.000 0.901 179 L HN 0.089 nan 8.230 nan 0.000 0.433 180 L N -0.205 120.913 121.223 -0.175 0.000 2.141 180 L HA -0.204 4.270 4.340 0.224 0.000 0.209 180 L C 2.612 179.416 176.870 -0.110 0.000 1.094 180 L CA 1.147 55.874 54.840 -0.188 0.000 0.763 180 L CB -0.457 41.436 42.059 -0.277 0.000 0.908 180 L HN 0.264 nan 8.230 nan 0.000 0.437 181 K N 1.113 121.458 120.400 -0.091 0.000 2.211 181 K HA -0.169 4.285 4.320 0.224 0.000 0.203 181 K C 1.635 178.199 176.600 -0.059 0.000 1.050 181 K CA 1.296 57.546 56.287 -0.061 0.000 0.945 181 K CB 0.173 32.643 32.500 -0.051 0.000 0.732 181 K HN 0.503 nan 8.250 nan 0.000 0.451 182 E N -1.312 118.846 120.200 -0.071 0.000 2.465 182 E HA 0.103 4.588 4.350 0.224 0.000 0.191 182 E C 0.768 177.321 176.600 -0.079 0.000 1.053 182 E CA 0.428 56.786 56.400 -0.069 0.000 0.869 182 E CB 0.529 30.187 29.700 -0.070 0.000 0.977 182 E HN 0.374 nan 8.360 nan 0.000 0.483 183 G N 1.120 109.869 108.800 -0.084 0.000 2.195 183 G HA2 -0.251 3.843 3.960 0.224 0.000 0.224 183 G HA3 -0.251 3.843 3.960 0.224 0.000 0.224 183 G C 0.065 174.893 174.900 -0.119 0.000 0.990 183 G CA -0.194 44.851 45.100 -0.093 0.000 0.639 183 G HN 0.122 nan 8.290 nan 0.000 0.514 184 K N 0.754 121.078 120.400 -0.126 0.000 2.489 184 K HA 0.432 4.886 4.320 0.224 0.000 0.278 184 K C 1.200 177.728 176.600 -0.120 0.000 1.000 184 K CA 0.301 56.507 56.287 -0.135 0.000 1.012 184 K CB 0.597 33.017 32.500 -0.133 0.000 0.903 184 K HN 0.081 nan 8.250 nan 0.000 0.485 185 K N 1.582 121.903 120.400 -0.132 0.000 2.373 185 K HA 0.087 4.541 4.320 0.224 0.000 0.200 185 K C -0.424 176.219 176.600 0.072 0.000 1.054 185 K CA 0.216 56.440 56.287 -0.105 0.000 1.065 185 K CB 0.811 32.993 32.500 -0.529 0.000 0.886 185 K HN 0.655 nan 8.250 nan 0.000 0.546 186 E N 1.367 121.614 120.200 0.078 0.000 2.260 186 E HA 0.265 4.749 4.350 0.224 0.000 0.266 186 E C -1.182 175.493 176.600 0.125 0.000 0.887 186 E CA -0.436 56.095 56.400 0.218 0.000 0.777 186 E CB 1.271 31.125 29.700 0.256 0.000 1.205 186 E HN -0.156 nan 8.360 nan 0.000 0.414 187 I N 6.216 126.874 120.570 0.146 0.000 2.355 187 I HA 0.356 4.660 4.170 0.224 0.000 0.288 187 I C -0.099 176.059 176.117 0.069 0.000 0.999 187 I CA -0.672 60.665 61.300 0.061 0.000 1.163 187 I CB 0.917 38.935 38.000 0.029 0.000 1.316 187 I HN 0.573 nan 8.210 nan 0.000 0.454 188 I N 6.588 127.181 120.570 0.039 0.000 2.330 188 I HA 0.235 4.539 4.170 0.224 0.000 0.286 188 I C -0.445 175.768 176.117 0.159 0.000 1.025 188 I CA -0.892 60.452 61.300 0.074 0.000 1.197 188 I CB 1.388 39.400 38.000 0.021 0.000 1.358 188 I HN 0.201 nan 8.210 nan 0.000 0.467 189 L N 8.171 129.466 121.223 0.121 0.000 2.313 189 L HA 0.382 4.856 4.340 0.224 0.000 0.282 189 L C 0.202 177.188 176.870 0.194 0.000 1.092 189 L CA -0.007 54.903 54.840 0.117 0.000 0.831 189 L CB 1.077 43.162 42.059 0.043 0.000 1.159 189 L HN 0.413 nan 8.230 nan 0.000 0.442 190 V N 1.042 121.088 119.914 0.221 0.000 3.102 190 V HA 1.106 5.360 4.120 0.224 0.000 0.312 190 V C -0.421 175.775 176.094 0.170 0.000 1.135 190 V CA -0.446 62.033 62.300 0.299 0.000 1.022 190 V CB 1.633 33.651 31.823 0.326 0.000 1.056 190 V HN 1.086 nan 8.190 nan 0.000 0.436 191 A N 0.938 123.826 122.820 0.113 0.000 2.481 191 A HA 0.509 4.964 4.320 0.224 0.000 0.295 191 A C 0.136 177.666 177.584 -0.090 0.000 0.986 191 A CA -0.150 51.898 52.037 0.018 0.000 0.617 191 A CB 0.644 19.707 19.000 0.104 0.000 1.364 191 A HN 0.749 nan 8.150 nan 0.000 0.452 192 Q N 0.185 119.937 119.800 -0.080 0.000 2.096 192 Q HA -0.094 4.380 4.340 0.224 0.000 0.204 192 Q C -0.161 175.864 176.000 0.042 0.000 0.982 192 Q CA 2.278 58.027 55.803 -0.090 0.000 0.850 192 Q CB 0.043 28.760 28.738 -0.034 0.000 0.901 192 Q HN 0.682 nan 8.270 nan 0.000 0.422 193 D N -0.958 119.512 120.400 0.116 0.000 2.336 193 D HA 0.067 4.841 4.640 0.224 0.000 0.248 193 D C 0.372 176.798 176.300 0.210 0.000 1.326 193 D CA -0.047 54.079 54.000 0.209 0.000 0.973 193 D CB 0.853 41.793 40.800 0.234 0.000 1.255 193 D HN -0.086 nan 8.370 nan 0.000 0.558 194 T N 1.210 115.906 114.554 0.236 0.000 2.833 194 T HA -0.169 4.315 4.350 0.224 0.000 0.269 194 T C 1.694 176.530 174.700 0.226 0.000 1.054 194 T CA 2.541 64.774 62.100 0.221 0.000 1.135 194 T CB -0.086 68.904 68.868 0.203 0.000 0.869 194 T HN 0.492 nan 8.240 nan 0.000 0.466 195 T N -1.059 113.634 114.554 0.231 0.000 3.051 195 T HA 0.048 4.533 4.350 0.224 0.000 0.269 195 T C 1.919 176.726 174.700 0.179 0.000 1.127 195 T CA 1.122 63.354 62.100 0.220 0.000 1.107 195 T CB -0.347 68.676 68.868 0.258 0.000 0.898 195 T HN 0.287 nan 8.240 nan 0.000 0.517 196 S N 0.328 116.120 115.700 0.153 0.000 2.575 196 S HA 0.229 4.833 4.470 0.224 0.000 0.215 196 S C 0.153 174.800 174.600 0.077 0.000 0.966 196 S CA -0.802 57.428 58.200 0.049 0.000 0.911 196 S CB -0.536 62.654 63.200 -0.018 0.000 0.780 196 S HN 0.688 nan 8.310 nan 0.000 0.514 197 Y N 2.483 122.821 120.300 0.064 0.000 2.810 197 Y HA 0.298 4.981 4.550 0.220 0.000 0.332 197 Y C 1.314 177.278 175.900 0.105 0.000 1.243 197 Y CA 0.904 59.052 58.100 0.080 0.000 1.537 197 Y CB -0.154 38.365 38.460 0.097 0.000 1.265 197 Y HN 0.273 nan 8.280 nan 0.000 0.572 198 G N 4.976 113.248 108.800 -0.881 0.000 2.234 198 G HA2 -0.345 3.749 3.960 0.224 0.000 0.260 198 G HA3 -0.345 3.749 3.960 0.224 0.000 0.260 198 G C 1.013 175.790 174.900 -0.204 0.000 0.987 198 G CA 0.443 45.199 45.100 -0.572 0.000 0.625 198 G HN 0.742 nan 8.290 nan 0.000 0.532 199 I N 1.890 122.368 120.570 -0.154 0.000 2.286 199 I HA -0.110 4.194 4.170 0.224 0.000 0.248 199 I C 2.523 178.572 176.117 -0.114 0.000 1.115 199 I CA 2.046 63.289 61.300 -0.095 0.000 1.392 199 I CB -0.235 37.711 38.000 -0.090 0.000 1.065 199 I HN 0.525 nan 8.210 nan 0.000 0.418 200 D N 0.268 120.577 120.400 -0.152 0.000 2.349 200 D HA -0.108 4.666 4.640 0.224 0.000 0.215 200 D C 1.901 178.084 176.300 -0.194 0.000 1.016 200 D CA 0.592 54.506 54.000 -0.144 0.000 0.870 200 D CB 0.377 41.103 40.800 -0.124 0.000 0.917 200 D HN 0.319 nan 8.370 nan 0.000 0.524 201 L N -1.210 119.832 121.223 -0.301 0.000 2.624 201 L HA 0.199 4.673 4.340 0.224 0.000 0.222 201 L C 0.811 177.379 176.870 -0.504 0.000 1.046 201 L CA 0.490 55.049 54.840 -0.468 0.000 0.872 201 L CB 0.235 41.855 42.059 -0.732 0.000 1.190 201 L HN -0.205 nan 8.230 nan 0.000 0.487 202 Y N -0.075 120.156 120.300 -0.116 0.000 2.467 202 Y HA 0.384 5.067 4.550 0.222 0.000 0.250 202 Y C 0.598 176.461 175.900 -0.062 0.000 1.155 202 Y CA -0.605 57.448 58.100 -0.077 0.000 1.249 202 Y CB 0.120 38.533 38.460 -0.078 0.000 1.146 202 Y HN 0.017 nan 8.280 nan 0.000 0.524 203 R N 0.722 121.238 120.500 0.026 0.000 3.651 203 R HA -0.225 4.250 4.340 0.224 0.000 0.292 203 R C -0.953 175.362 176.300 0.024 0.000 1.161 203 R CA 0.892 56.997 56.100 0.009 0.000 0.787 203 R CB -2.061 28.246 30.300 0.012 0.000 1.249 203 R HN 0.430 nan 8.270 nan 0.000 0.476 204 K N -2.589 117.831 120.400 0.035 0.000 2.772 204 K HA 0.157 4.611 4.320 0.224 0.000 0.292 204 K C -1.290 175.332 176.600 0.036 0.000 1.049 204 K CA -0.969 55.336 56.287 0.030 0.000 0.846 204 K CB 0.468 32.990 32.500 0.037 0.000 1.514 204 K HN 0.046 nan 8.250 nan 0.000 0.373 205 Q N 0.723 120.545 119.800 0.036 0.000 2.431 205 Q HA 0.341 4.816 4.340 0.224 0.000 0.234 205 Q C 0.049 176.107 176.000 0.096 0.000 1.203 205 Q CA 0.094 55.936 55.803 0.065 0.000 0.902 205 Q CB 0.552 29.331 28.738 0.068 0.000 1.455 205 Q HN 0.655 nan 8.270 nan 0.000 0.515 206 A N 3.452 126.349 122.820 0.129 0.000 2.302 206 A HA 0.008 4.462 4.320 0.224 0.000 0.219 206 A C 1.494 179.253 177.584 0.292 0.000 1.243 206 A CA -0.055 52.068 52.037 0.142 0.000 0.856 206 A CB -0.106 18.922 19.000 0.046 0.000 0.893 206 A HN 0.816 nan 8.150 nan 0.000 0.491 207 L N -0.035 121.384 121.223 0.326 0.000 2.043 207 L HA -0.138 4.336 4.340 0.224 0.000 0.212 207 L C -0.632 176.301 176.870 0.104 0.000 1.075 207 L CA 2.014 56.993 54.840 0.232 0.000 0.752 207 L CB -0.984 41.184 42.059 0.181 0.000 0.891 207 L HN 0.255 nan 8.230 nan 0.000 0.432 208 P HA -0.155 nan 4.420 nan 0.000 0.215 208 P C 0.996 178.310 177.300 0.023 0.000 1.153 208 P CA 1.503 64.630 63.100 0.044 0.000 0.853 208 P CB -0.058 31.666 31.700 0.040 0.000 0.788 209 D N -0.692 119.720 120.400 0.020 0.000 2.117 209 D HA -0.141 4.634 4.640 0.224 0.000 0.197 209 D C 1.951 178.251 176.300 -0.000 0.000 0.987 209 D CA 0.977 54.969 54.000 -0.013 0.000 0.829 209 D CB -0.662 40.094 40.800 -0.074 0.000 0.961 209 D HN 0.076 nan 8.370 nan 0.000 0.460 210 L N 1.230 122.469 121.223 0.027 0.000 2.017 210 L HA -0.136 4.339 4.340 0.224 0.000 0.208 210 L C 2.319 179.174 176.870 -0.024 0.000 1.073 210 L CA 1.382 56.212 54.840 -0.016 0.000 0.745 210 L CB -0.710 41.256 42.059 -0.154 0.000 0.894 210 L HN -0.029 nan 8.230 nan 0.000 0.432 211 L N -0.805 120.407 121.223 -0.018 0.000 2.012 211 L HA -0.233 4.242 4.340 0.224 0.000 0.210 211 L C 2.812 179.686 176.870 0.006 0.000 1.073 211 L CA 1.516 56.352 54.840 -0.007 0.000 0.748 211 L CB -0.595 41.458 42.059 -0.010 0.000 0.891 211 L HN 0.251 nan 8.230 nan 0.000 0.431 212 R N -0.437 120.063 120.500 0.001 0.000 2.081 212 R HA -0.199 4.275 4.340 0.224 0.000 0.235 212 R C 2.441 178.749 176.300 0.014 0.000 1.131 212 R CA 1.334 57.435 56.100 0.002 0.000 0.960 212 R CB -0.287 30.011 30.300 -0.004 0.000 0.856 212 R HN 0.153 nan 8.270 nan 0.000 0.436 213 R N 1.200 121.708 120.500 0.014 0.000 2.073 213 R HA -0.060 4.414 4.340 0.224 0.000 0.234 213 R C 2.093 178.419 176.300 0.045 0.000 1.134 213 R CA 1.451 57.564 56.100 0.022 0.000 0.952 213 R CB -0.617 29.692 30.300 0.015 0.000 0.850 213 R HN 0.178 nan 8.270 nan 0.000 0.433 214 L N 0.169 121.422 121.223 0.050 0.000 2.093 214 L HA -0.104 4.370 4.340 0.224 0.000 0.208 214 L C 2.143 179.134 176.870 0.202 0.000 1.085 214 L CA 1.623 56.519 54.840 0.094 0.000 0.755 214 L CB -0.639 41.465 42.059 0.075 0.000 0.904 214 L HN 0.313 nan 8.230 nan 0.000 0.435 215 N N -0.109 118.670 118.700 0.132 0.000 2.205 215 N HA -0.172 4.702 4.740 0.224 0.000 0.186 215 N C 1.755 177.319 175.510 0.090 0.000 1.015 215 N CA 1.417 54.522 53.050 0.092 0.000 0.862 215 N CB 0.061 38.550 38.487 0.003 0.000 0.986 215 N HN 0.093 nan 8.380 nan 0.000 0.429 216 S N -0.246 115.504 115.700 0.084 0.000 2.515 216 S HA 0.088 4.692 4.470 0.224 0.000 0.231 216 S C 0.525 175.192 174.600 0.111 0.000 0.987 216 S CA -0.011 58.229 58.200 0.068 0.000 0.936 216 S CB -0.141 63.084 63.200 0.040 0.000 0.766 216 S HN 0.278 nan 8.310 nan 0.000 0.528 217 L N 2.559 123.894 121.223 0.186 0.000 2.483 217 L HA 0.053 4.527 4.340 0.224 0.000 0.276 217 L C 0.532 177.567 176.870 0.275 0.000 1.213 217 L CA 0.012 54.963 54.840 0.186 0.000 0.843 217 L CB 0.065 42.198 42.059 0.123 0.000 1.107 217 L HN 0.236 nan 8.230 nan 0.000 0.487 218 N N 1.379 120.186 118.700 0.178 0.000 2.513 218 N HA 0.440 5.314 4.740 0.224 0.000 0.268 218 N C 0.168 175.836 175.510 0.263 0.000 1.180 218 N CA 0.350 53.500 53.050 0.167 0.000 0.948 218 N CB 0.881 39.420 38.487 0.086 0.000 1.083 218 N HN 0.789 nan 8.380 nan 0.000 0.455 219 G N 0.900 109.827 108.800 0.211 0.000 2.392 219 G HA2 -0.136 3.958 3.960 0.224 0.000 0.677 219 G HA3 -0.136 3.958 3.960 0.224 0.000 0.677 219 G C -1.332 173.650 174.900 0.137 0.000 1.334 219 G CA -0.922 44.318 45.100 0.233 0.000 0.961 219 G HN 0.651 nan 8.290 nan 0.000 0.616 220 E N -0.188 120.086 120.200 0.123 0.000 2.109 220 E HA 0.695 5.179 4.350 0.224 0.000 0.278 220 E C -0.310 176.395 176.600 0.175 0.000 0.954 220 E CA -0.896 55.484 56.400 -0.033 0.000 0.779 220 E CB 0.411 30.097 29.700 -0.024 0.000 1.093 220 E HN 1.152 nan 8.360 nan 0.000 0.401 221 F N 1.561 121.537 119.950 0.044 0.000 2.741 221 F HA 0.609 5.270 4.527 0.222 0.000 0.313 221 F C -1.806 174.080 175.800 0.143 0.000 1.153 221 F CA -1.430 56.649 58.000 0.131 0.000 0.931 221 F CB 0.745 39.799 39.000 0.091 0.000 1.335 221 F HN 0.193 nan 8.300 nan 0.000 0.460 222 W N 2.274 123.794 121.300 0.367 0.000 2.570 222 W HA 0.729 5.528 4.660 0.231 0.000 0.337 222 W C -0.876 175.774 176.519 0.218 0.000 1.067 222 W CA -1.843 55.593 57.345 0.150 0.000 1.229 222 W CB 1.780 31.321 29.460 0.134 0.000 1.355 222 W HN 0.453 nan 8.180 nan 0.000 0.555 223 I N 3.279 124.035 120.570 0.309 0.000 2.382 223 I HA 0.373 4.678 4.170 0.224 0.000 0.286 223 I C 0.086 176.230 176.117 0.045 0.000 1.002 223 I CA -0.875 60.539 61.300 0.190 0.000 1.135 223 I CB 1.660 39.751 38.000 0.151 0.000 1.288 223 I HN 0.181 nan 8.210 nan 0.000 0.448 224 R N 5.995 126.510 120.500 0.025 0.000 2.480 224 R HA 0.748 5.222 4.340 0.224 0.000 0.306 224 R C -1.360 174.937 176.300 -0.004 0.000 0.958 224 R CA -0.451 55.616 56.100 -0.055 0.000 0.861 224 R CB 1.906 32.117 30.300 -0.148 0.000 1.171 224 R HN 0.437 nan 8.270 nan 0.000 0.445 228 L N 1.092 122.417 121.223 0.170 0.000 2.397 228 L HA 0.335 4.809 4.340 0.224 0.000 0.271 228 L C 0.185 177.161 176.870 0.177 0.000 1.148 228 L CA -0.277 54.675 54.840 0.186 0.000 0.825 228 L CB 0.711 42.867 42.059 0.162 0.000 1.117 228 L HN 0.415 nan 8.230 nan 0.000 0.456 229 H N 4.306 123.453 119.070 0.128 0.000 2.541 229 H HA 0.215 4.910 4.556 0.232 0.000 0.316 229 H C -1.673 173.650 175.328 -0.008 0.000 1.043 229 H CA -1.766 54.309 56.048 0.045 0.000 1.232 229 H CB 1.667 31.456 29.762 0.046 0.000 1.406 229 H HN 0.305 nan 8.280 nan 0.000 0.469 230 P HA -0.222 nan 4.420 nan 0.000 0.216 230 P C 0.564 177.932 177.300 0.114 0.000 1.153 230 P CA 1.291 64.449 63.100 0.097 0.000 0.858 230 P CB 0.536 32.260 31.700 0.040 0.000 0.789 231 D N -1.123 119.357 120.400 0.135 0.000 2.310 231 D HA -0.121 4.653 4.640 0.224 0.000 0.212 231 D C 1.374 177.649 176.300 -0.041 0.000 0.965 231 D CA 1.079 55.050 54.000 -0.048 0.000 0.879 231 D CB -0.599 40.084 40.800 -0.196 0.000 0.921 231 D HN 0.544 nan 8.370 nan 0.000 0.510 232 H N -0.951 118.196 119.070 0.128 0.000 2.755 232 H HA 0.276 4.980 4.556 0.247 0.000 0.273 232 H C 0.584 175.975 175.328 0.105 0.000 1.055 232 H CA -0.434 55.656 56.048 0.069 0.000 1.191 232 H CB 1.085 30.858 29.762 0.017 0.000 1.536 232 H HN -0.060 nan 8.280 nan 0.000 0.529 233 L N 4.175 125.520 121.223 0.203 0.000 2.448 233 L HA 0.081 4.556 4.340 0.224 0.000 0.278 233 L C 0.453 177.402 176.870 0.132 0.000 1.201 233 L CA -0.248 54.695 54.840 0.172 0.000 1.036 233 L CB -0.183 41.970 42.059 0.158 0.000 1.325 233 L HN 0.310 nan 8.230 nan 0.000 0.441 234 T N -1.292 113.337 114.554 0.126 0.000 2.828 234 T HA 0.045 4.529 4.350 0.224 0.000 0.290 234 T C 0.981 175.729 174.700 0.081 0.000 1.019 234 T CA -0.649 61.507 62.100 0.094 0.000 1.031 234 T CB 1.573 70.491 68.868 0.085 0.000 1.001 234 T HN 0.472 nan 8.240 nan 0.000 0.531 235 E N 0.049 120.284 120.200 0.059 0.000 2.265 235 E HA -0.146 4.338 4.350 0.224 0.000 0.196 235 E C 1.912 178.543 176.600 0.053 0.000 0.996 235 E CA 1.443 57.872 56.400 0.048 0.000 0.832 235 E CB -0.291 29.429 29.700 0.033 0.000 0.756 235 E HN 0.884 nan 8.360 nan 0.000 0.491 236 E N -0.367 119.866 120.200 0.055 0.000 2.107 236 E HA -0.114 4.371 4.350 0.224 0.000 0.191 236 E C 1.929 178.568 176.600 0.064 0.000 0.982 236 E CA 1.121 57.552 56.400 0.051 0.000 0.809 236 E CB -0.079 29.648 29.700 0.046 0.000 0.756 236 E HN 0.383 nan 8.360 nan 0.000 0.459 237 I N 0.650 121.272 120.570 0.085 0.000 2.233 237 I HA -0.230 4.074 4.170 0.224 0.000 0.243 237 I C 2.356 178.548 176.117 0.125 0.000 1.093 237 I CA 0.775 62.137 61.300 0.102 0.000 1.380 237 I CB -0.228 37.848 38.000 0.128 0.000 1.067 237 I HN 0.175 nan 8.210 nan 0.000 0.413 238 I N 0.219 120.879 120.570 0.150 0.000 2.151 238 I HA -0.362 3.942 4.170 0.224 0.000 0.243 238 I C 2.809 179.014 176.117 0.147 0.000 1.080 238 I CA 1.665 63.087 61.300 0.203 0.000 1.339 238 I CB -0.412 37.654 38.000 0.109 0.000 1.039 238 I HN 0.221 nan 8.210 nan 0.000 0.409 239 S N 0.381 116.131 115.700 0.083 0.000 2.382 239 S HA -0.035 4.569 4.470 0.224 0.000 0.228 239 S C 1.334 175.955 174.600 0.036 0.000 1.027 239 S CA 0.789 59.020 58.200 0.052 0.000 0.991 239 S CB -0.274 62.947 63.200 0.035 0.000 0.823 239 S HN 0.397 nan 8.310 nan 0.000 0.469 243 E N 1.693 121.853 120.200 -0.067 0.000 2.072 243 E HA -0.023 4.461 4.350 0.224 0.000 0.190 243 E C 0.654 177.201 176.600 -0.089 0.000 0.982 243 E CA 0.399 56.761 56.400 -0.063 0.000 0.803 243 E CB 0.236 29.916 29.700 -0.033 0.000 0.755 243 E HN 0.315 nan 8.360 nan 0.000 0.453 244 L N 2.974 124.140 121.223 -0.095 0.000 2.500 244 L HA -0.009 4.465 4.340 0.224 0.000 0.272 244 L C 0.614 177.390 176.870 -0.155 0.000 1.149 244 L CA -0.518 54.259 54.840 -0.105 0.000 0.897 244 L CB 0.504 42.512 42.059 -0.084 0.000 1.178 244 L HN 0.075 nan 8.230 nan 0.000 0.473 245 D N 1.770 122.079 120.400 -0.151 0.000 2.178 245 D HA -0.141 4.633 4.640 0.224 0.000 0.201 245 D C 1.642 177.810 176.300 -0.219 0.000 0.980 245 D CA 1.489 55.377 54.000 -0.185 0.000 0.842 245 D CB 0.205 40.914 40.800 -0.152 0.000 0.948 245 D HN 0.477 nan 8.370 nan 0.000 0.472 246 K N -0.080 120.189 120.400 -0.217 0.000 2.426 246 K HA 0.104 4.558 4.320 0.224 0.000 0.193 246 K C 0.100 176.612 176.600 -0.148 0.000 1.028 246 K CA -0.009 56.138 56.287 -0.234 0.000 1.047 246 K CB 0.910 33.153 32.500 -0.429 0.000 0.821 246 K HN -0.041 nan 8.250 nan 0.000 0.513 247 V N 3.412 123.222 119.914 -0.175 0.000 2.455 247 V HA 0.030 4.284 4.120 0.224 0.000 0.273 247 V C 0.330 176.233 176.094 -0.319 0.000 1.045 247 V CA -0.819 61.372 62.300 -0.182 0.000 0.976 247 V CB 0.863 32.585 31.823 -0.169 0.000 0.993 247 V HN 0.017 nan 8.190 nan 0.000 0.475 248 V N 3.435 123.143 119.914 -0.343 0.000 2.715 248 V HA 0.362 4.616 4.120 0.224 0.000 0.299 248 V C 0.613 176.443 176.094 -0.439 0.000 1.054 248 V CA -0.826 61.169 62.300 -0.510 0.000 1.077 248 V CB 0.418 31.955 31.823 -0.476 0.000 0.972 248 V HN 0.734 nan 8.190 nan 0.000 0.484 249 K N 3.792 123.839 120.400 -0.587 0.000 3.233 249 K HA 0.239 4.693 4.320 0.224 0.000 0.283 249 K C -0.705 175.978 176.600 0.139 0.000 1.209 249 K CA 0.305 56.389 56.287 -0.338 0.000 1.197 249 K CB -1.199 30.991 32.500 -0.516 0.000 1.431 249 K HN 0.811 nan 8.250 nan 0.000 0.326 250 Y N 0.389 120.553 120.300 -0.227 0.000 2.334 250 Y HA 0.381 5.078 4.550 0.245 0.000 0.336 250 Y C -1.109 174.590 175.900 -0.334 0.000 0.960 250 Y CA -1.531 56.541 58.100 -0.048 0.000 1.164 250 Y CB 0.554 38.996 38.460 -0.030 0.000 1.155 250 Y HN 0.088 nan 8.280 nan 0.000 0.478 251 F N 4.926 124.779 119.950 -0.162 0.000 2.325 251 F HA 0.225 4.889 4.527 0.227 0.000 0.369 251 F C -0.286 175.340 175.800 -0.290 0.000 1.095 251 F CA -1.046 56.868 58.000 -0.143 0.000 1.082 251 F CB 0.913 39.894 39.000 -0.032 0.000 1.289 251 F HN 0.464 nan 8.300 nan 0.000 0.462 252 D N 3.417 123.714 120.400 -0.171 0.000 2.468 252 D HA 0.275 5.049 4.640 0.224 0.000 0.218 252 D C -1.081 175.195 176.300 -0.039 0.000 1.155 252 D CA 0.132 54.016 54.000 -0.194 0.000 0.924 252 D CB 0.985 41.669 40.800 -0.193 0.000 1.029 252 D HN 0.300 nan 8.370 nan 0.000 0.515 253 V N 6.161 126.068 119.914 -0.012 0.000 2.443 253 V HA 0.441 4.695 4.120 0.224 0.000 0.272 253 V C -2.649 173.424 176.094 -0.035 0.000 1.002 253 V CA -1.994 60.319 62.300 0.021 0.000 0.840 253 V CB 1.860 33.742 31.823 0.098 0.000 1.042 253 V HN 0.382 nan 8.190 nan 0.000 0.446 254 P HA 0.109 nan 4.420 nan 0.000 0.276 254 P C 0.773 178.013 177.300 -0.101 0.000 1.264 254 P CA 0.226 63.264 63.100 -0.104 0.000 0.769 254 P CB 1.610 33.261 31.700 -0.082 0.000 0.840 255 V N -0.060 119.818 119.914 -0.061 0.000 3.506 255 V HA -0.068 4.186 4.120 0.224 0.000 0.263 255 V C 1.408 177.489 176.094 -0.021 0.000 1.203 255 V CA 0.479 62.783 62.300 0.007 0.000 1.133 255 V CB -0.840 31.099 31.823 0.194 0.000 0.802 255 V HN 0.449 nan 8.190 nan 0.000 0.459 256 Q N -0.487 119.293 119.800 -0.033 0.000 2.905 256 Q HA -0.276 4.198 4.340 0.224 0.000 0.188 256 Q C 0.543 176.567 176.000 0.040 0.000 2.676 256 Q CA 2.586 58.381 55.803 -0.013 0.000 0.553 256 Q CB -1.226 27.475 28.738 -0.062 0.000 0.513 256 Q HN 0.888 nan 8.270 nan 0.000 0.638 257 H N -2.739 116.264 119.070 -0.111 0.000 2.932 257 H HA 0.456 5.141 4.556 0.216 0.000 0.307 257 H C 0.284 175.352 175.328 -0.433 0.000 1.391 257 H CA 0.617 56.565 56.048 -0.166 0.000 1.130 257 H CB 1.267 30.924 29.762 -0.175 0.000 1.836 257 H HN 0.146 nan 8.280 nan 0.000 0.522 258 G N 0.095 108.628 108.800 -0.445 0.000 2.944 258 G HA2 0.006 4.100 3.960 0.224 0.000 0.223 258 G HA3 0.006 4.100 3.960 0.224 0.000 0.223 258 G C 0.038 174.655 174.900 -0.471 0.000 1.071 258 G CA 0.417 44.785 45.100 -1.219 0.000 0.806 258 G HN 0.391 nan 8.290 nan 0.000 0.538 259 S N 0.697 116.447 115.700 0.083 0.000 2.489 259 S HA 0.227 4.832 4.470 0.224 0.000 0.277 259 S C 0.931 175.464 174.600 -0.112 0.000 1.230 259 S CA -0.519 57.672 58.200 -0.015 0.000 1.053 259 S CB 0.879 64.088 63.200 0.014 0.000 0.955 259 S HN 0.176 nan 8.310 nan 0.000 0.488 260 D N 3.984 124.329 120.400 -0.092 0.000 2.149 260 D HA -0.125 4.649 4.640 0.224 0.000 0.198 260 D C 1.692 177.942 176.300 -0.083 0.000 0.990 260 D CA 1.156 55.107 54.000 -0.081 0.000 0.839 260 D CB 0.059 40.832 40.800 -0.045 0.000 0.948 260 D HN 0.666 nan 8.370 nan 0.000 0.460 261 K N 0.423 120.777 120.400 -0.076 0.000 2.026 261 K HA -0.134 4.320 4.320 0.224 0.000 0.208 261 K C 2.042 178.582 176.600 -0.101 0.000 1.048 261 K CA 0.839 57.087 56.287 -0.066 0.000 0.929 261 K CB 0.095 32.566 32.500 -0.047 0.000 0.713 261 K HN 0.003 nan 8.250 nan 0.000 0.439 262 I N 1.392 121.843 120.570 -0.199 0.000 2.353 262 I HA -0.214 4.090 4.170 0.224 0.000 0.248 262 I C 2.269 178.197 176.117 -0.315 0.000 1.119 262 I CA 1.062 62.176 61.300 -0.310 0.000 1.417 262 I CB -1.050 36.499 38.000 -0.751 0.000 1.078 262 I HN 0.241 nan 8.210 nan 0.000 0.421 263 L N 0.696 121.774 121.223 -0.242 0.000 1.989 263 L HA -0.257 4.217 4.340 0.224 0.000 0.211 263 L C 2.639 179.428 176.870 -0.135 0.000 1.071 263 L CA 1.707 56.440 54.840 -0.179 0.000 0.749 263 L CB -0.518 41.466 42.059 -0.126 0.000 0.890 263 L HN 0.199 nan 8.230 nan 0.000 0.431 264 K N -0.554 119.792 120.400 -0.091 0.000 2.097 264 K HA -0.128 4.327 4.320 0.224 0.000 0.206 264 K C 0.819 177.399 176.600 -0.032 0.000 1.049 264 K CA 0.652 56.910 56.287 -0.047 0.000 0.933 264 K CB -0.215 32.268 32.500 -0.028 0.000 0.717 264 K HN 0.003 nan 8.250 nan 0.000 0.442 268 R N 0.924 121.414 120.500 -0.017 0.000 2.491 268 R HA 0.618 5.092 4.340 0.224 0.000 0.283 268 R C 1.446 177.748 176.300 0.004 0.000 1.072 268 R CA 0.479 56.580 56.100 0.000 0.000 1.048 268 R CB 0.838 31.116 30.300 -0.037 0.000 0.983 268 R HN 0.086 nan 8.270 nan 0.000 0.450 269 T N 2.124 116.691 114.554 0.020 0.000 2.818 269 T HA 0.089 4.574 4.350 0.224 0.000 0.246 269 T C -0.025 174.685 174.700 0.018 0.000 1.036 269 T CA 0.479 62.591 62.100 0.020 0.000 1.160 269 T CB 0.027 68.912 68.868 0.030 0.000 0.869 269 T HN 0.342 nan 8.240 nan 0.000 0.419 270 K N 3.025 123.440 120.400 0.026 0.000 2.485 270 K HA 0.209 4.663 4.320 0.224 0.000 0.277 270 K C 0.469 177.082 176.600 0.021 0.000 0.990 270 K CA -0.216 56.089 56.287 0.031 0.000 0.994 270 K CB 0.455 32.983 32.500 0.046 0.000 0.906 270 K HN 0.398 nan 8.250 nan 0.000 0.488 271 S N 0.295 116.009 115.700 0.024 0.000 2.669 271 S HA 0.047 4.651 4.470 0.224 0.000 0.270 271 S C 1.411 176.033 174.600 0.037 0.000 1.225 271 S CA -0.231 57.977 58.200 0.013 0.000 0.991 271 S CB 1.567 64.776 63.200 0.014 0.000 0.987 271 S HN 0.663 nan 8.310 nan 0.000 0.552 272 S N 0.274 115.981 115.700 0.011 0.000 2.370 272 S HA -0.237 4.367 4.470 0.224 0.000 0.226 272 S C 1.661 176.381 174.600 0.199 0.000 1.033 272 S CA 1.489 59.736 58.200 0.079 0.000 1.011 272 S CB -0.951 62.216 63.200 -0.054 0.000 0.852 272 S HN 0.851 nan 8.310 nan 0.000 0.457 273 E N 1.801 122.065 120.200 0.106 0.000 2.058 273 E HA -0.172 4.312 4.350 0.224 0.000 0.194 273 E C 2.024 178.667 176.600 0.070 0.000 0.997 273 E CA 1.864 58.314 56.400 0.083 0.000 0.801 273 E CB -0.380 29.348 29.700 0.047 0.000 0.746 273 E HN 0.797 nan 8.360 nan 0.000 0.450 274 E N 0.016 120.255 120.200 0.064 0.000 2.072 274 E HA -0.156 4.329 4.350 0.224 0.000 0.191 274 E C 2.327 178.965 176.600 0.064 0.000 0.985 274 E CA 1.108 57.539 56.400 0.051 0.000 0.801 274 E CB -0.206 29.521 29.700 0.045 0.000 0.750 274 E HN 0.296 nan 8.360 nan 0.000 0.452 275 L N 1.057 122.347 121.223 0.112 0.000 2.012 275 L HA -0.239 4.235 4.340 0.224 0.000 0.210 275 L C 2.384 179.301 176.870 0.078 0.000 1.073 275 L CA 1.489 56.416 54.840 0.145 0.000 0.748 275 L CB -0.353 41.882 42.059 0.293 0.000 0.891 275 L HN 0.050 nan 8.230 nan 0.000 0.431 276 K N -0.165 120.284 120.400 0.080 0.000 2.097 276 K HA -0.130 4.324 4.320 0.224 0.000 0.205 276 K C 1.249 177.807 176.600 -0.071 0.000 1.050 276 K CA 0.695 56.947 56.287 -0.059 0.000 0.938 276 K CB -0.090 32.390 32.500 -0.034 0.000 0.718 276 K HN 0.144 nan 8.250 nan 0.000 0.442 280 S N -0.385 115.208 115.700 -0.178 0.000 2.399 280 S HA -0.178 4.426 4.470 0.224 0.000 0.231 280 S C 1.947 176.475 174.600 -0.120 0.000 1.022 280 S CA 1.634 59.741 58.200 -0.154 0.000 0.983 280 S CB -0.181 62.942 63.200 -0.130 0.000 0.803 280 S HN 0.376 nan 8.310 nan 0.000 0.480 281 S N 1.785 117.422 115.700 -0.106 0.000 2.370 281 S HA -0.051 4.553 4.470 0.224 0.000 0.226 281 S C 1.800 176.347 174.600 -0.089 0.000 1.033 281 S CA 1.348 59.500 58.200 -0.081 0.000 1.011 281 S CB -0.715 62.446 63.200 -0.066 0.000 0.852 281 S HN 0.617 nan 8.310 nan 0.000 0.457 282 I N 1.066 121.545 120.570 -0.152 0.000 2.142 282 I HA -0.167 4.137 4.170 0.224 0.000 0.240 282 I C 2.929 178.997 176.117 -0.081 0.000 1.078 282 I CA 1.170 62.355 61.300 -0.191 0.000 1.343 282 I CB -0.399 37.313 38.000 -0.480 0.000 1.046 282 I HN 0.213 nan 8.210 nan 0.000 0.405 283 R N 0.999 121.437 120.500 -0.103 0.000 2.105 283 R HA -0.167 4.307 4.340 0.224 0.000 0.239 283 R C 2.038 178.313 176.300 -0.041 0.000 1.135 283 R CA 1.361 57.426 56.100 -0.059 0.000 0.967 283 R CB -0.602 29.633 30.300 -0.108 0.000 0.861 283 R HN 0.547 nan 8.270 nan 0.000 0.442 284 E N -0.075 120.096 120.200 -0.049 0.000 2.110 284 E HA -0.159 4.325 4.350 0.224 0.000 0.193 284 E C 2.128 178.725 176.600 -0.005 0.000 0.988 284 E CA 0.985 57.363 56.400 -0.037 0.000 0.804 284 E CB -0.058 29.618 29.700 -0.039 0.000 0.745 284 E HN 0.281 nan 8.360 nan 0.000 0.458 285 R N -0.728 119.788 120.500 0.027 0.000 2.127 285 R HA 0.044 4.519 4.340 0.224 0.000 0.217 285 R C 0.152 176.558 176.300 0.176 0.000 1.074 285 R CA 0.482 56.629 56.100 0.077 0.000 0.991 285 R CB 0.286 30.631 30.300 0.075 0.000 0.895 285 R HN 0.002 nan 8.270 nan 0.000 0.450 286 F N 0.525 120.472 119.950 -0.006 0.000 2.949 286 F HA 0.335 4.993 4.527 0.218 0.000 0.376 286 F C -2.308 173.510 175.800 0.031 0.000 1.205 286 F CA -2.914 55.101 58.000 0.024 0.000 1.155 286 F CB 1.806 40.840 39.000 0.057 0.000 1.495 286 F HN -0.206 nan 8.300 nan 0.000 0.551 287 P HA -0.175 nan 4.420 nan 0.000 0.217 287 P C 0.700 177.878 177.300 -0.204 0.000 1.151 287 P CA 1.553 64.524 63.100 -0.214 0.000 0.849 287 P CB 0.293 31.859 31.700 -0.223 0.000 0.787 288 D N -1.163 119.014 120.400 -0.373 0.000 2.336 288 D HA 0.109 4.883 4.640 0.224 0.000 0.229 288 D C 0.638 177.229 176.300 0.486 0.000 1.061 288 D CA 0.156 54.157 54.000 0.002 0.000 0.875 288 D CB -0.455 40.432 40.800 0.145 0.000 0.904 288 D HN 0.086 nan 8.370 nan 0.000 0.525 289 A N 0.807 123.947 122.820 0.533 0.000 2.566 289 A HA 0.107 4.561 4.320 0.224 0.000 0.245 289 A C 0.502 178.388 177.584 0.503 0.000 1.056 289 A CA 0.023 52.489 52.037 0.717 0.000 0.757 289 A CB 0.319 19.624 19.000 0.508 0.000 0.979 289 A HN 0.008 nan 8.150 nan 0.000 0.508 290 V N 4.851 125.117 119.914 0.588 0.000 2.432 290 V HA 0.252 4.507 4.120 0.224 0.000 0.271 290 V C 0.191 176.434 176.094 0.248 0.000 1.046 290 V CA 0.067 62.569 62.300 0.336 0.000 0.945 290 V CB 0.645 32.636 31.823 0.280 0.000 0.992 290 V HN 0.660 nan 8.190 nan 0.000 0.471 291 L N 6.398 127.712 121.223 0.151 0.000 2.305 291 L HA 0.657 5.131 4.340 0.224 0.000 0.284 291 L C -0.006 176.952 176.870 0.147 0.000 1.013 291 L CA -0.427 54.514 54.840 0.169 0.000 0.819 291 L CB 1.469 43.617 42.059 0.148 0.000 1.227 291 L HN 0.591 nan 8.230 nan 0.000 0.417 292 R N 1.999 122.490 120.500 -0.014 0.000 2.534 292 R HA 0.715 5.189 4.340 0.224 0.000 0.301 292 R C -0.976 175.204 176.300 -0.199 0.000 0.961 292 R CA -0.127 55.882 56.100 -0.152 0.000 0.871 292 R CB 2.236 32.336 30.300 -0.334 0.000 1.170 292 R HN 0.660 nan 8.270 nan 0.000 0.446 293 T N 0.703 115.046 114.554 -0.352 0.000 2.778 293 T HA 0.469 4.953 4.350 0.224 0.000 0.293 293 T C -1.637 172.898 174.700 -0.276 0.000 1.144 293 T CA -0.459 61.392 62.100 -0.414 0.000 1.010 293 T CB 1.734 70.061 68.868 -0.902 0.000 1.325 293 T HN 0.474 nan 8.240 nan 0.000 0.515 294 S N 1.141 116.732 115.700 -0.182 0.000 2.547 294 S HA 0.752 5.356 4.470 0.224 0.000 0.281 294 S C -1.557 173.044 174.600 0.002 0.000 1.118 294 S CA -0.738 57.463 58.200 0.002 0.000 0.947 294 S CB 0.581 63.833 63.200 0.087 0.000 1.053 294 S HN 0.534 nan 8.310 nan 0.000 0.482 295 I N 4.524 125.140 120.570 0.078 0.000 2.569 295 I HA 0.511 4.815 4.170 0.224 0.000 0.296 295 I C -0.784 175.444 176.117 0.184 0.000 1.028 295 I CA -0.909 60.431 61.300 0.065 0.000 1.082 295 I CB 1.830 39.827 38.000 -0.005 0.000 1.264 295 I HN 0.581 nan 8.210 nan 0.000 0.429 296 I N 6.622 127.297 120.570 0.174 0.000 2.359 296 I HA 0.250 4.555 4.170 0.224 0.000 0.284 296 I C 0.131 176.425 176.117 0.294 0.000 1.018 296 I CA -0.672 60.780 61.300 0.254 0.000 1.173 296 I CB 1.346 39.483 38.000 0.229 0.000 1.326 296 I HN 0.220 nan 8.210 nan 0.000 0.462 297 V N 2.402 122.477 119.914 0.269 0.000 2.539 297 V HA 0.982 5.236 4.120 0.224 0.000 0.292 297 V C 0.836 177.080 176.094 0.250 0.000 1.045 297 V CA -0.065 62.397 62.300 0.270 0.000 0.945 297 V CB 1.205 33.149 31.823 0.201 0.000 0.993 297 V HN 1.033 nan 8.190 nan 0.000 0.464 298 G N 2.296 111.230 108.800 0.225 0.000 2.131 298 G HA2 -0.228 3.866 3.960 0.224 0.000 0.201 298 G HA3 -0.228 3.866 3.960 0.224 0.000 0.201 298 G C -0.397 174.601 174.900 0.163 0.000 1.000 298 G CA 0.060 45.261 45.100 0.168 0.000 0.680 298 G HN 1.321 nan 8.290 nan 0.000 0.514 299 F N 1.913 121.846 119.950 -0.029 0.000 2.484 299 F HA 0.549 5.221 4.527 0.242 0.000 0.360 299 F C -1.662 173.953 175.800 -0.308 0.000 1.101 299 F CA -2.273 55.543 58.000 -0.306 0.000 1.251 299 F CB 0.822 39.685 39.000 -0.228 0.000 1.132 299 F HN -0.059 nan 8.300 nan 0.000 0.570 300 P HA 0.130 nan 4.420 nan 0.000 0.255 300 P C 0.244 177.291 177.300 -0.422 0.000 1.173 300 P CA 1.626 64.322 63.100 -0.673 0.000 0.780 300 P CB -0.003 31.208 31.700 -0.815 0.000 0.758 301 G N 2.221 110.904 108.800 -0.194 0.000 2.184 301 G HA2 -0.208 3.886 3.960 0.224 0.000 0.206 301 G HA3 -0.208 3.886 3.960 0.224 0.000 0.206 301 G C 0.079 174.962 174.900 -0.028 0.000 0.995 301 G CA -0.525 44.520 45.100 -0.093 0.000 0.651 301 G HN 0.563 nan 8.290 nan 0.000 0.511 302 E N 2.119 122.314 120.200 -0.009 0.000 2.217 302 E HA 0.452 4.936 4.350 0.224 0.000 0.279 302 E C 0.966 177.596 176.600 0.049 0.000 1.068 302 E CA 0.487 56.915 56.400 0.046 0.000 0.882 302 E CB 0.324 30.090 29.700 0.111 0.000 1.039 302 E HN 0.438 nan 8.360 nan 0.000 0.418 303 T N 1.098 115.689 114.554 0.062 0.000 2.923 303 T HA 0.200 4.684 4.350 0.224 0.000 0.281 303 T C 1.092 175.859 174.700 0.112 0.000 0.995 303 T CA -0.869 61.268 62.100 0.061 0.000 0.985 303 T CB 1.435 70.328 68.868 0.042 0.000 1.114 303 T HN 0.363 nan 8.240 nan 0.000 0.548 304 E N 0.412 120.670 120.200 0.097 0.000 2.171 304 E HA -0.163 4.321 4.350 0.224 0.000 0.197 304 E C 1.853 178.551 176.600 0.164 0.000 0.997 304 E CA 1.407 57.891 56.400 0.140 0.000 0.810 304 E CB -0.024 29.733 29.700 0.095 0.000 0.738 304 E HN 0.756 nan 8.360 nan 0.000 0.467 305 E N 0.160 120.427 120.200 0.112 0.000 2.152 305 E HA -0.127 4.357 4.350 0.224 0.000 0.192 305 E C 1.621 178.285 176.600 0.107 0.000 0.983 305 E CA 0.592 57.047 56.400 0.092 0.000 0.818 305 E CB 0.050 29.785 29.700 0.058 0.000 0.758 305 E HN 0.266 nan 8.360 nan 0.000 0.467 306 D N 0.541 121.021 120.400 0.133 0.000 2.097 306 D HA -0.136 4.638 4.640 0.224 0.000 0.197 306 D C 1.745 178.210 176.300 0.275 0.000 0.984 306 D CA 0.771 54.869 54.000 0.163 0.000 0.826 306 D CB -0.292 40.581 40.800 0.121 0.000 0.973 306 D HN 0.118 nan 8.370 nan 0.000 0.460 307 F N 1.655 121.689 119.950 0.139 0.000 2.234 307 F HA -0.164 4.498 4.527 0.226 0.000 0.299 307 F C 2.339 178.185 175.800 0.077 0.000 1.087 307 F CA 1.049 59.118 58.000 0.116 0.000 1.340 307 F CB 0.316 39.370 39.000 0.090 0.000 1.031 307 F HN -0.214 nan 8.300 nan 0.000 0.500 308 E N 0.813 121.046 120.200 0.055 0.000 2.072 308 E HA -0.243 4.241 4.350 0.224 0.000 0.191 308 E C 2.005 178.566 176.600 -0.065 0.000 0.985 308 E CA 1.620 57.994 56.400 -0.042 0.000 0.801 308 E CB -0.251 29.478 29.700 0.049 0.000 0.750 308 E HN 0.564 nan 8.360 nan 0.000 0.452 309 E N -0.737 119.463 120.200 0.001 0.000 2.150 309 E HA -0.154 4.330 4.350 0.224 0.000 0.193 309 E C 1.893 178.498 176.600 0.008 0.000 0.985 309 E CA 0.905 57.315 56.400 0.018 0.000 0.814 309 E CB -0.191 29.532 29.700 0.038 0.000 0.752 309 E HN 0.256 nan 8.360 nan 0.000 0.466 310 L N 1.187 122.375 121.223 -0.058 0.000 2.056 310 L HA -0.140 4.334 4.340 0.224 0.000 0.207 310 L C 1.742 178.560 176.870 -0.087 0.000 1.078 310 L CA 1.865 56.632 54.840 -0.122 0.000 0.749 310 L CB -0.295 41.567 42.059 -0.329 0.000 0.901 310 L HN -0.031 nan 8.230 nan 0.000 0.433 311 K N -0.490 119.745 120.400 -0.276 0.000 2.057 311 K HA -0.233 4.221 4.320 0.224 0.000 0.207 311 K C 1.964 178.520 176.600 -0.074 0.000 1.049 311 K CA 1.792 57.937 56.287 -0.236 0.000 0.931 311 K CB -0.206 32.087 32.500 -0.344 0.000 0.714 311 K HN 0.599 nan 8.250 nan 0.000 0.440 312 Q N 0.057 119.839 119.800 -0.030 0.000 2.297 312 Q HA -0.105 4.369 4.340 0.224 0.000 0.204 312 Q C 1.772 177.798 176.000 0.044 0.000 0.962 312 Q CA 1.093 56.896 55.803 0.001 0.000 0.879 312 Q CB -0.506 28.238 28.738 0.009 0.000 0.947 312 Q HN 0.229 nan 8.270 nan 0.000 0.462 313 F N 2.086 121.997 119.950 -0.065 0.000 2.084 313 F HA -0.139 4.442 4.527 0.090 0.000 0.296 313 F C 1.929 177.714 175.800 -0.024 0.000 1.111 313 F CA 1.700 59.678 58.000 -0.037 0.000 1.224 313 F CB -0.368 38.622 39.000 -0.018 0.000 0.991 313 F HN 0.051 nan 8.300 nan 0.000 0.471 314 V N -1.363 118.574 119.914 0.039 0.000 2.667 314 V HA -0.137 4.117 4.120 0.224 0.000 0.252 314 V C 2.091 178.128 176.094 -0.095 0.000 1.065 314 V CA 1.839 64.139 62.300 0.000 0.000 1.083 314 V CB -1.029 30.864 31.823 0.117 0.000 0.692 314 V HN 0.387 nan 8.190 nan 0.000 0.468 315 E N 1.266 121.416 120.200 -0.084 0.000 2.152 315 E HA -0.174 4.310 4.350 0.224 0.000 0.192 315 E C 2.177 178.695 176.600 -0.137 0.000 0.983 315 E CA 1.772 58.119 56.400 -0.088 0.000 0.818 315 E CB -0.308 29.357 29.700 -0.058 0.000 0.758 315 E HN 0.780 nan 8.360 nan 0.000 0.467 316 E N -0.392 119.702 120.200 -0.177 0.000 2.076 316 E HA -0.048 4.436 4.350 0.224 0.000 0.190 316 E C 2.043 178.462 176.600 -0.300 0.000 0.979 316 E CA 0.953 57.232 56.400 -0.201 0.000 0.807 316 E CB -0.032 29.565 29.700 -0.171 0.000 0.761 316 E HN 0.354 nan 8.360 nan 0.000 0.454 317 I N 0.355 120.642 120.570 -0.472 0.000 2.286 317 I HA -0.179 4.125 4.170 0.224 0.000 0.245 317 I C 0.255 176.036 176.117 -0.561 0.000 1.104 317 I CA 0.517 61.424 61.300 -0.655 0.000 1.397 317 I CB 0.074 37.369 38.000 -1.175 0.000 1.072 317 I HN 0.104 nan 8.210 nan 0.000 0.417 318 Q N 0.522 120.064 119.800 -0.430 0.000 2.456 318 Q HA -0.169 4.306 4.340 0.224 0.000 0.325 318 Q C -0.873 174.982 176.000 -0.241 0.000 1.453 318 Q CA 0.492 56.146 55.803 -0.249 0.000 0.848 318 Q CB -2.055 26.569 28.738 -0.191 0.000 1.123 318 Q HN 0.278 nan 8.270 nan 0.000 0.374 319 F N 0.105 119.979 119.950 -0.125 0.000 2.506 319 F HA -0.021 4.558 4.527 0.088 0.000 0.351 319 F C 1.815 177.559 175.800 -0.092 0.000 1.136 319 F CA 0.611 58.545 58.000 -0.110 0.000 1.298 319 F CB 0.483 39.417 39.000 -0.111 0.000 1.145 319 F HN 0.131 nan 8.300 nan 0.000 0.593 320 D N 0.523 120.995 120.400 0.120 0.000 2.162 320 D HA -0.005 4.769 4.640 0.224 0.000 0.203 320 D C -0.171 176.110 176.300 -0.031 0.000 0.967 320 D CA 1.273 55.296 54.000 0.038 0.000 0.840 320 D CB 0.154 40.984 40.800 0.051 0.000 0.972 320 D HN 0.378 nan 8.370 nan 0.000 0.482 321 K N 0.249 120.628 120.400 -0.034 0.000 2.482 321 K HA 0.606 5.061 4.320 0.224 0.000 0.251 321 K C -1.516 174.991 176.600 -0.155 0.000 0.936 321 K CA -0.636 55.562 56.287 -0.148 0.000 0.791 321 K CB 2.913 35.322 32.500 -0.151 0.000 1.213 321 K HN -0.092 nan 8.250 nan 0.000 0.428 322 L N 0.931 122.041 121.223 -0.189 0.000 2.543 322 L HA 0.597 5.072 4.340 0.224 0.000 0.265 322 L C -1.007 175.767 176.870 -0.160 0.000 0.945 322 L CA -0.392 54.323 54.840 -0.209 0.000 0.869 322 L CB 1.818 43.750 42.059 -0.213 0.000 1.294 322 L HN 0.786 nan 8.230 nan 0.000 0.405 323 G N 3.003 111.731 108.800 -0.119 0.000 2.389 323 G HA2 0.746 4.840 3.960 0.224 0.000 0.328 323 G HA3 0.746 4.840 3.960 0.224 0.000 0.328 323 G C -1.123 173.666 174.900 -0.185 0.000 1.133 323 G CA -0.195 44.805 45.100 -0.167 0.000 0.891 323 G HN 0.874 nan 8.290 nan 0.000 0.485 324 A N 1.205 123.784 122.820 -0.402 0.000 2.335 324 A HA 0.809 5.263 4.320 0.224 0.000 0.304 324 A C -1.188 176.150 177.584 -0.410 0.000 1.118 324 A CA -0.580 51.328 52.037 -0.214 0.000 0.757 324 A CB 0.713 19.664 19.000 -0.082 0.000 1.188 324 A HN 0.506 nan 8.150 nan 0.000 0.460 325 F N 1.081 121.060 119.950 0.050 0.000 2.575 325 F HA 0.645 5.301 4.527 0.214 0.000 0.330 325 F C 0.231 176.085 175.800 0.090 0.000 1.056 325 F CA -1.050 56.985 58.000 0.059 0.000 0.964 325 F CB 1.913 40.942 39.000 0.049 0.000 1.258 325 F HN 0.279 nan 8.300 nan 0.000 0.484 326 V N 1.529 121.610 119.914 0.278 0.000 2.472 326 V HA 0.167 4.421 4.120 0.224 0.000 0.290 326 V C -0.497 175.740 176.094 0.240 0.000 1.037 326 V CA -0.955 61.478 62.300 0.220 0.000 0.908 326 V CB 1.128 33.036 31.823 0.142 0.000 0.985 326 V HN 0.622 nan 8.190 nan 0.000 0.454 327 Y N 3.428 123.821 120.300 0.156 0.000 2.652 327 Y HA 0.313 4.996 4.550 0.220 0.000 0.344 327 Y C 0.624 176.579 175.900 0.092 0.000 1.254 327 Y CA 1.137 59.328 58.100 0.152 0.000 1.480 327 Y CB 0.724 39.290 38.460 0.177 0.000 1.345 327 Y HN 0.701 nan 8.280 nan 0.000 0.617 328 S N 3.184 118.392 115.700 -0.821 0.000 2.535 328 S HA 0.498 5.103 4.470 0.224 0.000 0.272 328 S C -1.853 172.324 174.600 -0.705 0.000 1.149 328 S CA -0.446 57.429 58.200 -0.542 0.000 0.888 328 S CB 0.797 63.862 63.200 -0.226 0.000 1.110 328 S HN 0.842 nan 8.310 nan 0.000 0.463 342 V N 2.192 122.058 119.914 -0.081 0.000 2.775 342 V HA 0.257 4.512 4.120 0.224 0.000 0.299 342 V C -0.891 175.193 176.094 -0.016 0.000 1.062 342 V CA 0.153 62.424 62.300 -0.048 0.000 1.063 342 V CB 1.382 33.178 31.823 -0.045 0.000 0.994 342 V HN 0.318 nan 8.190 nan 0.000 0.483 343 D N 6.767 127.159 120.400 -0.012 0.000 2.280 343 D HA 0.445 5.220 4.640 0.224 0.000 0.236 343 D C -1.532 174.767 176.300 -0.001 0.000 1.082 343 D CA -2.149 51.846 54.000 -0.007 0.000 0.834 343 D CB 1.841 42.633 40.800 -0.014 0.000 1.100 343 D HN 0.449 nan 8.370 nan 0.000 0.486 344 P HA -0.029 nan 4.420 nan 0.000 0.244 344 P C -0.208 177.093 177.300 0.001 0.000 1.211 344 P CA 0.434 63.542 63.100 0.014 0.000 0.760 344 P CB 0.446 32.158 31.700 0.020 0.000 0.961 348 K N 1.076 121.451 120.400 -0.042 0.000 2.057 348 K HA 0.021 4.475 4.320 0.224 0.000 0.206 348 K C 1.950 178.524 176.600 -0.043 0.000 1.050 348 K CA 1.628 57.899 56.287 -0.026 0.000 0.935 348 K CB -0.290 32.203 32.500 -0.012 0.000 0.715 348 K HN 0.514 nan 8.250 nan 0.000 0.439 349 R N 0.066 120.527 120.500 -0.065 0.000 2.105 349 R HA -0.071 4.403 4.340 0.224 0.000 0.239 349 R C 2.534 178.773 176.300 -0.102 0.000 1.135 349 R CA 1.549 57.611 56.100 -0.064 0.000 0.967 349 R CB -0.145 30.114 30.300 -0.068 0.000 0.861 349 R HN 0.161 nan 8.270 nan 0.000 0.442 350 R N 0.109 120.458 120.500 -0.252 0.000 2.075 350 R HA -0.137 4.337 4.340 0.224 0.000 0.232 350 R C 2.407 178.676 176.300 -0.051 0.000 1.126 350 R CA 1.338 57.142 56.100 -0.492 0.000 0.963 350 R CB -0.215 29.456 30.300 -1.048 0.000 0.858 350 R HN 0.317 nan 8.270 nan 0.000 0.435 351 Q N 1.417 121.199 119.800 -0.029 0.000 2.030 351 Q HA -0.232 4.242 4.340 0.224 0.000 0.204 351 Q C 1.930 177.962 176.000 0.052 0.000 0.986 351 Q CA 2.185 58.011 55.803 0.038 0.000 0.843 351 Q CB 0.038 28.784 28.738 0.012 0.000 0.904 351 Q HN 0.518 nan 8.270 nan 0.000 0.420 352 E N -0.388 119.833 120.200 0.034 0.000 2.150 352 E HA -0.234 4.250 4.350 0.224 0.000 0.193 352 E C 1.803 178.449 176.600 0.077 0.000 0.985 352 E CA 1.276 57.701 56.400 0.043 0.000 0.814 352 E CB -0.193 29.523 29.700 0.027 0.000 0.752 352 E HN 0.284 nan 8.360 nan 0.000 0.466 353 E N 1.269 121.539 120.200 0.117 0.000 2.072 353 E HA -0.160 4.325 4.350 0.224 0.000 0.191 353 E C 1.972 178.685 176.600 0.188 0.000 0.985 353 E CA 0.710 57.214 56.400 0.173 0.000 0.801 353 E CB -0.279 29.587 29.700 0.276 0.000 0.750 353 E HN 0.321 nan 8.360 nan 0.000 0.452 354 L N 0.047 121.416 121.223 0.244 0.000 2.046 354 L HA -0.116 4.359 4.340 0.224 0.000 0.208 354 L C 2.061 178.984 176.870 0.089 0.000 1.077 354 L CA 1.523 56.462 54.840 0.164 0.000 0.747 354 L CB -0.528 41.649 42.059 0.196 0.000 0.896 354 L HN 0.247 nan 8.230 nan 0.000 0.432 355 L N -0.858 120.411 121.223 0.076 0.000 2.093 355 L HA -0.172 4.302 4.340 0.224 0.000 0.208 355 L C 2.529 179.447 176.870 0.081 0.000 1.085 355 L CA 1.679 56.556 54.840 0.062 0.000 0.755 355 L CB -1.268 40.818 42.059 0.045 0.000 0.904 355 L HN 0.418 nan 8.230 nan 0.000 0.435 356 L N -0.665 120.605 121.223 0.077 0.000 2.046 356 L HA -0.215 4.259 4.340 0.224 0.000 0.208 356 L C 2.458 179.371 176.870 0.070 0.000 1.077 356 L CA 1.279 56.162 54.840 0.072 0.000 0.747 356 L CB -0.023 42.075 42.059 0.066 0.000 0.896 356 L HN 0.140 nan 8.230 nan 0.000 0.432 357 L N -0.627 120.636 121.223 0.067 0.000 2.072 357 L HA -0.172 4.303 4.340 0.224 0.000 0.205 357 L C 2.652 179.555 176.870 0.055 0.000 1.079 357 L CA 1.012 55.882 54.840 0.050 0.000 0.752 357 L CB -0.499 41.579 42.059 0.031 0.000 0.906 357 L HN 0.338 nan 8.230 nan 0.000 0.436 358 Q N 0.467 120.304 119.800 0.062 0.000 2.124 358 Q HA -0.155 4.319 4.340 0.224 0.000 0.202 358 Q C 2.177 178.241 176.000 0.106 0.000 0.977 358 Q CA 1.876 57.718 55.803 0.065 0.000 0.850 358 Q CB -0.258 28.506 28.738 0.043 0.000 0.901 358 Q HN 0.415 nan 8.270 nan 0.000 0.429 359 A N 0.514 123.423 122.820 0.148 0.000 1.917 359 A HA -0.293 4.161 4.320 0.224 0.000 0.219 359 A C 1.921 179.610 177.584 0.174 0.000 1.182 359 A CA 1.943 54.115 52.037 0.225 0.000 0.633 359 A CB -0.694 18.404 19.000 0.164 0.000 0.819 359 A HN 0.611 nan 8.150 nan 0.000 0.448 360 E N -0.263 120.003 120.200 0.110 0.000 2.051 360 E HA -0.167 4.317 4.350 0.224 0.000 0.192 360 E C 1.940 178.587 176.600 0.079 0.000 0.991 360 E CA 1.383 57.833 56.400 0.084 0.000 0.799 360 E CB -0.356 29.376 29.700 0.053 0.000 0.748 360 E HN 0.720 nan 8.360 nan 0.000 0.449 361 I N 1.026 121.634 120.570 0.064 0.000 2.142 361 I HA -0.273 4.031 4.170 0.224 0.000 0.240 361 I C 2.444 178.590 176.117 0.049 0.000 1.078 361 I CA 0.962 62.285 61.300 0.038 0.000 1.343 361 I CB -0.341 37.674 38.000 0.025 0.000 1.046 361 I HN 0.012 nan 8.210 nan 0.000 0.405 362 S N 0.738 116.485 115.700 0.077 0.000 2.370 362 S HA -0.205 4.399 4.470 0.224 0.000 0.226 362 S C 1.668 176.336 174.600 0.114 0.000 1.033 362 S CA 1.815 60.057 58.200 0.072 0.000 1.011 362 S CB -0.675 62.556 63.200 0.052 0.000 0.852 362 S HN 0.491 nan 8.310 nan 0.000 0.457 363 N N 0.587 119.399 118.700 0.187 0.000 2.142 363 N HA -0.072 4.802 4.740 0.224 0.000 0.186 363 N C 1.919 177.503 175.510 0.124 0.000 1.023 363 N CA 1.108 54.290 53.050 0.220 0.000 0.852 363 N CB -0.170 38.477 38.487 0.268 0.000 0.998 363 N HN 0.265 nan 8.380 nan 0.000 0.424 364 S N 0.765 116.511 115.700 0.077 0.000 2.382 364 S HA -0.039 4.566 4.470 0.224 0.000 0.228 364 S C 1.915 176.497 174.600 -0.029 0.000 1.027 364 S CA 0.889 59.107 58.200 0.029 0.000 0.991 364 S CB -0.003 63.203 63.200 0.009 0.000 0.823 364 S HN 0.190 nan 8.310 nan 0.000 0.469 365 R N 0.882 121.358 120.500 -0.040 0.000 2.075 365 R HA 0.091 4.565 4.340 0.224 0.000 0.232 365 R C 2.324 178.561 176.300 -0.106 0.000 1.126 365 R CA 1.020 57.068 56.100 -0.086 0.000 0.963 365 R CB -1.326 28.953 30.300 -0.034 0.000 0.858 365 R HN 0.451 nan 8.270 nan 0.000 0.435 366 L N 0.994 122.164 121.223 -0.088 0.000 2.131 366 L HA -0.171 4.303 4.340 0.224 0.000 0.210 366 L C 1.791 178.591 176.870 -0.116 0.000 1.092 366 L CA 1.059 55.813 54.840 -0.143 0.000 0.759 366 L CB -0.417 41.269 42.059 -0.620 0.000 0.903 366 L HN 0.102 nan 8.230 nan 0.000 0.435 367 D N 0.459 120.831 120.400 -0.048 0.000 2.178 367 D HA -0.173 4.602 4.640 0.224 0.000 0.201 367 D C 2.009 178.317 176.300 0.014 0.000 0.980 367 D CA 1.043 55.107 54.000 0.107 0.000 0.842 367 D CB -0.075 40.797 40.800 0.120 0.000 0.948 367 D HN 0.488 nan 8.370 nan 0.000 0.472 368 R N -0.386 120.032 120.500 -0.136 0.000 2.339 368 R HA 0.009 4.484 4.340 0.224 0.000 0.199 368 R C 1.109 177.240 176.300 -0.281 0.000 1.018 368 R CA 0.418 56.379 56.100 -0.232 0.000 1.036 368 R CB -0.345 29.748 30.300 -0.346 0.000 0.899 368 R HN 0.105 nan 8.270 nan 0.000 0.473 369 F N 0.831 120.782 119.950 0.002 0.000 2.717 369 F HA 0.203 4.861 4.527 0.219 0.000 0.295 369 F C 0.750 176.579 175.800 0.049 0.000 1.117 369 F CA -0.832 57.175 58.000 0.012 0.000 1.361 369 F CB 0.401 39.381 39.000 -0.033 0.000 1.112 369 F HN -0.281 nan 8.300 nan 0.000 0.594 370 V N 1.102 121.152 119.914 0.226 0.000 2.509 370 V HA 0.279 4.534 4.120 0.224 0.000 0.297 370 V C 1.263 177.442 176.094 0.141 0.000 1.014 370 V CA 1.106 63.522 62.300 0.193 0.000 1.127 370 V CB -0.121 31.813 31.823 0.185 0.000 0.925 370 V HN 0.657 nan 8.190 nan 0.000 0.480 371 G N 3.622 112.503 108.800 0.134 0.000 2.176 371 G HA2 -0.258 3.837 3.960 0.224 0.000 0.253 371 G HA3 -0.258 3.837 3.960 0.224 0.000 0.253 371 G C 0.283 175.248 174.900 0.109 0.000 0.979 371 G CA 0.418 45.580 45.100 0.104 0.000 0.641 371 G HN 0.750 nan 8.290 nan 0.000 0.530 372 K N 1.065 121.552 120.400 0.146 0.000 2.098 372 K HA 0.511 4.966 4.320 0.224 0.000 0.258 372 K C 0.401 177.095 176.600 0.158 0.000 0.973 372 K CA -0.876 55.508 56.287 0.162 0.000 0.898 372 K CB 0.440 33.082 32.500 0.236 0.000 1.057 372 K HN 0.097 nan 8.250 nan 0.000 0.447 373 K N 5.377 125.866 120.400 0.149 0.000 2.273 373 K HA 0.236 4.690 4.320 0.224 0.000 0.287 373 K C -0.629 176.081 176.600 0.184 0.000 1.089 373 K CA -0.202 56.170 56.287 0.142 0.000 0.909 373 K CB 0.149 32.718 32.500 0.115 0.000 1.123 373 K HN 0.459 nan 8.250 nan 0.000 0.473 374 L N 1.766 123.103 121.223 0.189 0.000 2.330 374 L HA 0.400 4.875 4.340 0.224 0.000 0.271 374 L C 0.105 177.153 176.870 0.297 0.000 1.013 374 L CA -1.389 53.598 54.840 0.245 0.000 0.816 374 L CB 1.603 43.740 42.059 0.129 0.000 1.287 374 L HN 0.434 nan 8.230 nan 0.000 0.435 375 K N 1.442 122.088 120.400 0.409 0.000 2.350 375 K HA 0.306 4.760 4.320 0.224 0.000 0.279 375 K C -1.210 175.756 176.600 0.611 0.000 1.027 375 K CA 0.291 56.849 56.287 0.451 0.000 0.969 375 K CB 0.426 33.217 32.500 0.484 0.000 0.954 375 K HN 0.356 nan 8.250 nan 0.000 0.474 376 F N 5.460 125.619 119.950 0.349 0.000 2.536 376 F HA 0.396 5.057 4.527 0.223 0.000 0.322 376 F C -1.652 174.281 175.800 0.223 0.000 1.144 376 F CA -1.355 56.819 58.000 0.290 0.000 0.924 376 F CB 0.950 40.043 39.000 0.156 0.000 1.181 376 F HN 0.353 nan 8.300 nan 0.000 0.438 377 L N 7.931 128.891 121.223 -0.440 0.000 2.257 377 L HA 0.536 5.010 4.340 0.224 0.000 0.290 377 L C -1.066 175.311 176.870 -0.823 0.000 1.044 377 L CA -0.526 53.946 54.840 -0.614 0.000 0.810 377 L CB 1.067 42.779 42.059 -0.579 0.000 1.193 377 L HN 0.432 nan 8.230 nan 0.000 0.425 378 V N 6.051 125.683 119.914 -0.470 0.000 2.508 378 V HA 0.187 4.441 4.120 0.224 0.000 0.281 378 V C 0.817 176.791 176.094 -0.201 0.000 1.041 378 V CA 0.002 62.167 62.300 -0.224 0.000 1.016 378 V CB 0.502 32.335 31.823 0.017 0.000 0.984 378 V HN 0.891 nan 8.190 nan 0.000 0.478 379 E N 2.873 122.991 120.200 -0.137 0.000 2.572 379 E HA 0.419 4.903 4.350 0.224 0.000 0.220 379 E C 0.727 177.317 176.600 -0.015 0.000 0.945 379 E CA 0.412 56.763 56.400 -0.081 0.000 1.070 379 E CB 1.477 31.134 29.700 -0.071 0.000 1.090 379 E HN 0.888 nan 8.360 nan 0.000 0.506 380 G N 0.833 109.650 108.800 0.029 0.000 2.441 380 G HA2 0.459 4.553 3.960 0.224 0.000 0.294 380 G HA3 0.459 4.553 3.960 0.224 0.000 0.294 380 G C -1.859 173.108 174.900 0.112 0.000 1.393 380 G CA -0.899 44.237 45.100 0.061 0.000 0.796 380 G HN -0.097 nan 8.290 nan 0.000 0.494 381 K N 0.569 121.037 120.400 0.112 0.000 2.535 381 K HA 0.597 5.051 4.320 0.224 0.000 0.250 381 K C -1.349 175.337 176.600 0.145 0.000 0.948 381 K CA -0.713 55.658 56.287 0.139 0.000 0.796 381 K CB 2.612 35.173 32.500 0.101 0.000 1.216 381 K HN 0.273 nan 8.250 nan 0.000 0.432 382 E N 2.140 122.458 120.200 0.197 0.000 2.279 382 E HA 0.348 4.832 4.350 0.224 0.000 0.252 382 E C 0.448 177.171 176.600 0.203 0.000 0.894 382 E CA -0.170 56.341 56.400 0.186 0.000 0.785 382 E CB 1.584 31.410 29.700 0.210 0.000 1.237 382 E HN 0.766 nan 8.360 nan 0.000 0.418 383 G N 4.454 113.336 108.800 0.137 0.000 2.565 383 G HA2 -0.404 3.690 3.960 0.224 0.000 0.295 383 G HA3 -0.404 3.690 3.960 0.224 0.000 0.295 383 G C 0.600 175.550 174.900 0.083 0.000 1.165 383 G CA 0.549 45.718 45.100 0.114 0.000 0.977 383 G HN 0.472 nan 8.290 nan 0.000 0.546 384 K N -0.019 120.407 120.400 0.043 0.000 2.374 384 K HA 0.398 4.853 4.320 0.224 0.000 0.196 384 K C -0.044 176.433 176.600 -0.205 0.000 1.023 384 K CA -0.141 56.083 56.287 -0.105 0.000 1.103 384 K CB 0.313 32.689 32.500 -0.207 0.000 0.848 384 K HN 0.192 nan 8.250 nan 0.000 0.528 385 F N 0.696 120.696 119.950 0.084 0.000 2.425 385 F HA 0.309 4.970 4.527 0.224 0.000 0.331 385 F C 0.020 175.910 175.800 0.150 0.000 1.085 385 F CA -1.246 56.831 58.000 0.128 0.000 1.028 385 F CB 0.921 40.025 39.000 0.174 0.000 1.177 385 F HN -0.241 nan 8.300 nan 0.000 0.487 386 L N 3.071 124.510 121.223 0.360 0.000 2.295 386 L HA 0.578 5.053 4.340 0.224 0.000 0.285 386 L C -0.680 176.422 176.870 0.386 0.000 1.035 386 L CA -0.631 54.386 54.840 0.296 0.000 0.806 386 L CB 1.582 43.764 42.059 0.206 0.000 1.214 386 L HN 0.392 nan 8.230 nan 0.000 0.426 387 V N 4.574 124.690 119.914 0.336 0.000 2.459 387 V HA 1.008 5.263 4.120 0.224 0.000 0.295 387 V C 0.041 176.233 176.094 0.163 0.000 1.029 387 V CA 0.605 63.030 62.300 0.209 0.000 0.874 387 V CB 0.973 32.868 31.823 0.121 0.000 0.985 387 V HN 0.887 nan 8.190 nan 0.000 0.438 388 G N 6.267 115.101 108.800 0.056 0.000 2.435 388 G HA2 0.529 4.623 3.960 0.224 0.000 0.296 388 G HA3 0.529 4.623 3.960 0.224 0.000 0.296 388 G C -1.467 173.217 174.900 -0.361 0.000 1.240 388 G CA -0.909 43.968 45.100 -0.373 0.000 0.872 388 G HN 0.721 nan 8.290 nan 0.000 0.480 389 R N -0.347 119.833 120.500 -0.533 0.000 2.725 389 R HA 0.643 5.117 4.340 0.224 0.000 0.277 389 R C -0.229 176.046 176.300 -0.042 0.000 0.987 389 R CA -0.534 55.438 56.100 -0.214 0.000 0.901 389 R CB 2.155 32.354 30.300 -0.168 0.000 1.207 389 R HN 0.816 nan 8.270 nan 0.000 0.463 390 T N -1.833 112.729 114.554 0.013 0.000 2.824 390 T HA 0.123 4.608 4.350 0.224 0.000 0.277 390 T C 1.467 176.055 174.700 -0.188 0.000 0.975 390 T CA -0.829 61.310 62.100 0.064 0.000 0.966 390 T CB 0.568 69.326 68.868 -0.184 0.000 1.054 390 T HN 0.857 nan 8.240 nan 0.000 0.533 391 W N 0.497 121.528 121.300 -0.447 0.000 2.392 391 W HA -0.154 4.635 4.660 0.216 0.000 0.279 391 W C 1.310 177.415 176.519 -0.689 0.000 1.225 391 W CA 1.342 57.991 57.345 -1.160 0.000 1.233 391 W CB -1.901 26.832 29.460 -1.211 0.000 1.122 391 W HN 0.787 nan 8.180 nan 0.000 0.561 392 T N -0.823 113.064 114.554 -1.112 0.000 3.098 392 T HA -0.069 4.416 4.350 0.224 0.000 0.266 392 T C 0.421 174.875 174.700 -0.410 0.000 1.145 392 T CA 0.720 62.275 62.100 -0.907 0.000 1.092 392 T CB -0.260 67.930 68.868 -1.130 0.000 0.908 392 T HN -0.014 nan 8.240 nan 0.000 0.526 393 E N 1.255 121.197 120.200 -0.429 0.000 2.176 393 E HA 0.681 5.165 4.350 0.224 0.000 0.267 393 E C -0.577 175.794 176.600 -0.382 0.000 0.893 393 E CA -0.695 55.523 56.400 -0.303 0.000 0.761 393 E CB 1.807 31.363 29.700 -0.240 0.000 1.133 393 E HN 0.397 nan 8.360 nan 0.000 0.409 394 A N 4.660 127.261 122.820 -0.365 0.000 2.304 394 A HA 0.564 5.018 4.320 0.224 0.000 0.271 394 A C -2.130 175.294 177.584 -0.266 0.000 1.091 394 A CA -1.332 50.479 52.037 -0.375 0.000 0.812 394 A CB -0.051 18.796 19.000 -0.255 0.000 1.056 394 A HN 0.345 nan 8.150 nan 0.000 0.489 395 P HA 0.111 nan 4.420 nan 0.000 0.271 395 P C -0.020 177.204 177.300 -0.127 0.000 1.218 395 P CA 0.288 63.170 63.100 -0.364 0.000 0.780 395 P CB 0.852 31.990 31.700 -0.936 0.000 0.901 396 E N -0.175 119.987 120.200 -0.064 0.000 5.016 396 E HA -0.223 4.261 4.350 0.224 0.000 0.207 396 E C 1.167 177.781 176.600 0.023 0.000 0.988 396 E CA 1.618 58.028 56.400 0.016 0.000 1.638 396 E CB -1.841 27.907 29.700 0.081 0.000 1.784 396 E HN 0.372 nan 8.360 nan 0.000 0.368 397 V N 0.385 120.308 119.914 0.015 0.000 3.650 397 V HA -0.006 4.248 4.120 0.224 0.000 0.271 397 V C 0.805 176.912 176.094 0.021 0.000 1.281 397 V CA 1.175 63.495 62.300 0.033 0.000 1.120 397 V CB 0.220 32.070 31.823 0.045 0.000 0.856 397 V HN 0.146 nan 8.190 nan 0.000 0.443 398 D N -0.794 119.600 120.400 -0.009 0.000 2.574 398 D HA 0.432 5.207 4.640 0.224 0.000 0.210 398 D C 0.353 176.641 176.300 -0.021 0.000 1.277 398 D CA 0.485 54.476 54.000 -0.016 0.000 1.121 398 D CB 0.471 41.254 40.800 -0.028 0.000 1.192 398 D HN 0.277 nan 8.370 nan 0.000 0.602 399 G N -0.503 108.268 108.800 -0.048 0.000 2.552 399 G HA2 0.521 4.616 3.960 0.224 0.000 0.318 399 G HA3 0.521 4.616 3.960 0.224 0.000 0.318 399 G C -1.052 173.759 174.900 -0.148 0.000 1.240 399 G CA -0.311 44.755 45.100 -0.057 0.000 1.002 399 G HN 0.232 nan 8.290 nan 0.000 0.493 400 V N -0.977 118.799 119.914 -0.230 0.000 2.864 400 V HA 0.728 4.983 4.120 0.224 0.000 0.314 400 V C -0.920 174.862 176.094 -0.521 0.000 1.073 400 V CA -0.640 61.429 62.300 -0.384 0.000 0.956 400 V CB 2.236 33.756 31.823 -0.505 0.000 1.023 400 V HN 0.535 nan 8.190 nan 0.000 0.435 401 V N 5.761 125.402 119.914 -0.455 0.000 2.409 401 V HA 0.525 4.780 4.120 0.224 0.000 0.291 401 V C -0.909 174.947 176.094 -0.396 0.000 1.020 401 V CA -0.424 61.678 62.300 -0.330 0.000 0.848 401 V CB 1.367 33.251 31.823 0.101 0.000 0.990 401 V HN 0.701 nan 8.190 nan 0.000 0.430 402 F N 3.933 123.682 119.950 -0.335 0.000 2.404 402 F HA 0.662 5.324 4.527 0.225 0.000 0.354 402 F C 0.086 175.881 175.800 -0.007 0.000 1.122 402 F CA -0.689 57.183 58.000 -0.213 0.000 1.080 402 F CB 1.784 40.455 39.000 -0.549 0.000 1.131 402 F HN 0.174 nan 8.300 nan 0.000 0.471 403 V N 4.233 124.280 119.914 0.221 0.000 2.577 403 V HA 0.447 4.701 4.120 0.224 0.000 0.303 403 V C -0.416 175.778 176.094 0.167 0.000 1.042 403 V CA -1.243 61.102 62.300 0.074 0.000 0.872 403 V CB 1.945 33.490 31.823 -0.463 0.000 0.998 403 V HN 0.680 nan 8.190 nan 0.000 0.423 404 R N 3.165 123.724 120.500 0.099 0.000 2.267 404 R HA 0.788 5.262 4.340 0.224 0.000 0.319 404 R C 0.235 176.472 176.300 -0.105 0.000 1.067 404 R CA 0.008 55.995 56.100 -0.188 0.000 0.936 404 R CB 0.962 31.016 30.300 -0.410 0.000 1.006 404 R HN 0.994 nan 8.270 nan 0.000 0.452 405 G N 1.417 110.164 108.800 -0.089 0.000 2.324 405 G HA2 0.153 4.247 3.960 0.224 0.000 0.293 405 G HA3 0.153 4.247 3.960 0.224 0.000 0.293 405 G C -1.848 173.042 174.900 -0.017 0.000 1.297 405 G CA -1.082 43.989 45.100 -0.049 0.000 0.853 405 G HN 0.545 nan 8.290 nan 0.000 0.535 406 K N -0.521 119.878 120.400 -0.001 0.000 2.182 406 K HA 0.753 5.207 4.320 0.224 0.000 0.262 406 K C 0.136 176.757 176.600 0.035 0.000 0.957 406 K CA 0.219 56.515 56.287 0.016 0.000 0.842 406 K CB 1.697 34.202 32.500 0.008 0.000 1.099 406 K HN 1.504 nan 8.250 nan 0.000 0.438 407 G N 2.254 111.082 108.800 0.047 0.000 2.466 407 G HA2 0.286 4.380 3.960 0.224 0.000 0.291 407 G HA3 0.286 4.380 3.960 0.224 0.000 0.291 407 G C -1.837 173.090 174.900 0.046 0.000 1.460 407 G CA -0.837 44.297 45.100 0.056 0.000 0.791 407 G HN 0.349 nan 8.290 nan 0.000 0.505 408 K N 0.449 120.865 120.400 0.027 0.000 2.203 408 K HA 0.525 4.980 4.320 0.224 0.000 0.251 408 K C 0.301 176.890 176.600 -0.018 0.000 0.944 408 K CA -0.869 55.421 56.287 0.004 0.000 0.829 408 K CB 2.411 34.904 32.500 -0.011 0.000 1.125 408 K HN 0.509 nan 8.250 nan 0.000 0.430 409 I N 1.099 121.653 120.570 -0.027 0.000 2.775 409 I HA -0.109 4.196 4.170 0.224 0.000 0.290 409 I C 1.410 177.458 176.117 -0.114 0.000 1.203 409 I CA 1.358 62.622 61.300 -0.061 0.000 1.433 409 I CB -0.053 37.916 38.000 -0.050 0.000 1.354 409 I HN 0.997 nan 8.210 nan 0.000 0.579 410 G N 3.920 112.608 108.800 -0.185 0.000 2.195 410 G HA2 -0.210 3.885 3.960 0.224 0.000 0.246 410 G HA3 -0.210 3.885 3.960 0.224 0.000 0.246 410 G C 0.063 174.753 174.900 -0.350 0.000 0.984 410 G CA -0.322 44.619 45.100 -0.265 0.000 0.633 410 G HN 0.645 nan 8.290 nan 0.000 0.525 411 D N -0.319 119.926 120.400 -0.258 0.000 2.225 411 D HA 0.529 5.303 4.640 0.224 0.000 0.249 411 D C -0.202 175.947 176.300 -0.252 0.000 1.052 411 D CA -0.157 53.718 54.000 -0.208 0.000 0.909 411 D CB 0.704 41.470 40.800 -0.057 0.000 1.186 411 D HN 0.087 nan 8.370 nan 0.000 0.431 412 F N 1.904 121.797 119.950 -0.097 0.000 2.404 412 F HA 0.353 5.013 4.527 0.223 0.000 0.345 412 F C 0.430 176.241 175.800 0.018 0.000 1.110 412 F CA -0.497 57.439 58.000 -0.106 0.000 1.130 412 F CB 0.941 39.835 39.000 -0.177 0.000 1.129 412 F HN -0.009 nan 8.300 nan 0.000 0.500 413 L N 2.068 123.497 121.223 0.343 0.000 2.327 413 L HA 0.511 4.985 4.340 0.224 0.000 0.258 413 L C -0.981 176.044 176.870 0.258 0.000 1.024 413 L CA -1.232 53.766 54.840 0.264 0.000 0.825 413 L CB 2.127 44.343 42.059 0.262 0.000 1.386 413 L HN 0.340 nan 8.230 nan 0.000 0.417 414 E N 1.086 121.385 120.200 0.166 0.000 2.156 414 E HA 0.526 5.010 4.350 0.224 0.000 0.279 414 E C -1.171 175.491 176.600 0.103 0.000 0.965 414 E CA -0.312 56.174 56.400 0.143 0.000 0.789 414 E CB 1.667 31.428 29.700 0.101 0.000 1.098 414 E HN 0.373 nan 8.360 nan 0.000 0.397 415 V N 1.121 121.099 119.914 0.108 0.000 2.962 415 V HA 0.736 4.991 4.120 0.224 0.000 0.313 415 V C -0.912 175.220 176.094 0.064 0.000 1.099 415 V CA -0.941 61.379 62.300 0.033 0.000 0.971 415 V CB 2.106 33.874 31.823 -0.092 0.000 1.028 415 V HN 0.306 nan 8.190 nan 0.000 0.430 416 V N 4.949 124.894 119.914 0.052 0.000 2.384 416 V HA 0.490 4.744 4.120 0.224 0.000 0.287 416 V C -0.037 176.111 176.094 0.089 0.000 1.020 416 V CA -0.568 61.780 62.300 0.080 0.000 0.850 416 V CB 1.437 33.305 31.823 0.076 0.000 0.987 416 V HN 0.757 nan 8.190 nan 0.000 0.436 417 I N 4.511 125.150 120.570 0.114 0.000 2.496 417 I HA 0.286 4.590 4.170 0.224 0.000 0.285 417 I C 0.847 177.063 176.117 0.165 0.000 1.080 417 I CA 0.091 61.478 61.300 0.145 0.000 1.404 417 I CB 0.897 38.994 38.000 0.161 0.000 1.403 417 I HN 0.631 nan 8.210 nan 0.000 0.539 418 K N 3.928 124.440 120.400 0.187 0.000 2.350 418 K HA 0.126 4.580 4.320 0.224 0.000 0.196 418 K C 0.003 176.709 176.600 0.176 0.000 1.084 418 K CA 0.634 57.019 56.287 0.163 0.000 0.967 418 K CB 0.632 33.221 32.500 0.148 0.000 0.950 418 K HN 0.815 nan 8.250 nan 0.000 0.512 419 E N -0.781 119.569 120.200 0.250 0.000 2.416 419 E HA 0.228 4.713 4.350 0.224 0.000 0.280 419 E C -1.161 175.688 176.600 0.414 0.000 1.055 419 E CA -1.047 55.487 56.400 0.222 0.000 0.825 419 E CB 1.225 30.976 29.700 0.085 0.000 1.312 419 E HN 0.126 nan 8.360 nan 0.000 0.452 420 H N 0.092 119.345 119.070 0.303 0.000 2.980 420 H HA 0.661 5.353 4.556 0.226 0.000 0.367 420 H C -1.560 173.964 175.328 0.326 0.000 1.206 420 H CA -0.804 55.477 56.048 0.389 0.000 1.126 420 H CB 2.680 32.593 29.762 0.251 0.000 1.838 420 H HN 0.628 nan 8.280 nan 0.000 0.552 421 D N 1.475 122.187 120.400 0.519 0.000 2.878 421 D HA 0.047 4.821 4.640 0.224 0.000 0.211 421 D C -0.489 175.940 176.300 0.215 0.000 1.271 421 D CA -0.198 53.956 54.000 0.256 0.000 0.845 421 D CB 1.546 42.417 40.800 0.119 0.000 1.679 421 D HN 0.728 nan 8.370 nan 0.000 0.536 422 E N 2.869 123.036 120.200 -0.055 0.000 2.586 422 E HA -0.268 4.216 4.350 0.224 0.000 0.259 422 E C -0.260 176.180 176.600 -0.266 0.000 1.107 422 E CA 0.938 57.151 56.400 -0.312 0.000 0.754 422 E CB -1.348 28.305 29.700 -0.078 0.000 1.335 422 E HN 0.651 nan 8.360 nan 0.000 0.411 423 Y N -3.697 116.710 120.300 0.179 0.000 4.929 423 Y HA -0.280 4.409 4.550 0.231 0.000 0.253 423 Y C 0.721 176.658 175.900 0.061 0.000 0.946 423 Y CA 1.147 59.311 58.100 0.106 0.000 1.905 423 Y CB -1.760 36.731 38.460 0.051 0.000 1.400 423 Y HN 0.187 nan 8.280 nan 0.000 0.531 427 G N 0.793 109.762 108.800 0.281 0.000 2.731 427 G HA2 0.741 4.835 3.960 0.224 0.000 0.309 427 G HA3 0.741 4.835 3.960 0.224 0.000 0.309 427 G C -1.466 173.506 174.900 0.119 0.000 1.273 427 G CA -0.545 44.655 45.100 0.167 0.000 0.798 427 G HN 0.196 nan 8.290 nan 0.000 0.509 428 S N -1.081 114.646 115.700 0.045 0.000 2.564 428 S HA 0.670 5.274 4.470 0.224 0.000 0.274 428 S C 0.008 174.591 174.600 -0.029 0.000 1.124 428 S CA -0.378 57.828 58.200 0.010 0.000 0.869 428 S CB 1.622 64.839 63.200 0.030 0.000 1.105 428 S HN 1.479 nan 8.310 nan 0.000 0.472 429 V N 0.655 120.541 119.914 -0.046 0.000 3.003 429 V HA 0.592 4.846 4.120 0.224 0.000 0.305 429 V C -0.236 175.860 176.094 0.003 0.000 1.078 429 V CA -0.355 61.926 62.300 -0.033 0.000 1.083 429 V CB -0.067 31.740 31.823 -0.027 0.000 1.039 429 V HN 0.695 nan 8.190 nan 0.000 0.481 430 I N 0.000 120.583 120.570 0.021 0.000 2.984 430 I HA 0.000 4.304 4.170 0.224 0.000 0.288 430 I CA 0.000 61.318 61.300 0.029 0.000 1.566 430 I CB 0.000 38.025 38.000 0.042 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494