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 1q89_1_A DATA FIRST_RESID 148 DATA SEQUENCE MCIGNSTPNE QETFRAKVDE IWFRLTQKTD GTVMRDFLIE KAAEYFKQPE DATA SEQUENCE QPKQNAIEVI SAIMAPQEEQ TKSKADLYKF LAMFGPYETI MLKIASLLLI DATA SEQUENCE SNNKGHWLTF DPQAEKNANN QRDSISGWFD QNEPNCLILK TPTGIRKIWN DATA SEQUENCE KPLIEATGQY LMDENGEKYD SWDKYFEMKP IETYLTAYPT FA 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.288 176.300 -0.021 0.000 1.140 148 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 148 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 149 C N 6.049 125.410 119.300 0.102 0.000 3.090 149 C HA 0.643 5.103 4.460 0.001 0.000 0.347 149 C C -0.732 174.396 174.990 0.229 0.000 1.147 149 C CA -0.848 58.275 59.018 0.175 0.000 1.305 149 C CB 1.163 28.967 27.740 0.106 0.000 1.692 149 C HN 0.973 nan 8.230 nan 0.000 0.506 150 I N 3.658 124.384 120.570 0.260 0.000 2.710 150 I HA 0.544 4.715 4.170 0.001 0.000 0.286 150 I C 0.662 176.829 176.117 0.084 0.000 1.181 150 I CA 0.693 62.056 61.300 0.105 0.000 1.430 150 I CB 0.110 38.016 38.000 -0.156 0.000 1.367 150 I HN 0.759 nan 8.210 nan 0.000 0.577 151 G N 3.589 112.476 108.800 0.145 0.000 2.511 151 G HA2 0.211 4.172 3.960 0.001 0.000 0.316 151 G HA3 0.211 4.172 3.960 0.001 0.000 0.316 151 G C 0.032 174.749 174.900 -0.305 0.000 1.210 151 G CA -0.866 44.253 45.100 0.032 0.000 0.969 151 G HN 1.073 nan 8.290 nan 0.000 0.492 152 N N -1.397 116.956 118.700 -0.577 0.000 2.714 152 N HA -0.199 4.542 4.740 0.001 0.000 0.253 152 N C -0.561 174.730 175.510 -0.365 0.000 1.024 152 N CA 0.582 53.201 53.050 -0.717 0.000 0.726 152 N CB -0.580 37.053 38.487 -1.424 0.000 0.908 152 N HN 0.393 nan 8.380 nan 0.000 0.542 153 S N -0.845 114.721 115.700 -0.224 0.000 2.541 153 S HA 0.414 4.885 4.470 0.001 0.000 0.271 153 S C 0.057 174.605 174.600 -0.086 0.000 1.133 153 S CA -0.425 57.697 58.200 -0.131 0.000 0.876 153 S CB 1.856 64.997 63.200 -0.098 0.000 1.105 153 S HN 0.357 nan 8.310 nan 0.000 0.470 154 T N 0.241 114.760 114.554 -0.059 0.000 2.770 154 T HA 0.390 4.740 4.350 0.001 0.000 0.281 154 T C -2.130 172.565 174.700 -0.009 0.000 0.981 154 T CA -1.326 60.752 62.100 -0.036 0.000 0.955 154 T CB -0.021 68.829 68.868 -0.029 0.000 1.060 154 T HN 0.217 nan 8.240 nan 0.000 0.531 155 P HA 0.012 nan 4.420 nan 0.000 0.217 155 P C 1.157 178.476 177.300 0.032 0.000 1.150 155 P CA 0.906 64.017 63.100 0.018 0.000 0.832 155 P CB -0.109 31.598 31.700 0.012 0.000 0.787 156 N N -0.777 117.938 118.700 0.024 0.000 2.188 156 N HA -0.128 4.612 4.740 0.001 0.000 0.184 156 N C 1.596 177.137 175.510 0.052 0.000 1.018 156 N CA 1.005 54.076 53.050 0.034 0.000 0.858 156 N CB -0.315 38.186 38.487 0.024 0.000 0.989 156 N HN 0.246 nan 8.380 nan 0.000 0.426 157 E N 0.256 120.481 120.200 0.041 0.000 2.072 157 E HA -0.185 4.166 4.350 0.001 0.000 0.191 157 E C 1.835 178.499 176.600 0.108 0.000 0.985 157 E CA 0.849 57.282 56.400 0.055 0.000 0.801 157 E CB -0.054 29.651 29.700 0.008 0.000 0.750 157 E HN 0.456 nan 8.360 nan 0.000 0.452 158 Q N 0.415 120.274 119.800 0.097 0.000 2.079 158 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 158 Q C 2.045 178.164 176.000 0.199 0.000 0.974 158 Q CA 1.181 57.083 55.803 0.164 0.000 0.840 158 Q CB 0.043 28.854 28.738 0.122 0.000 0.898 158 Q HN 0.072 nan 8.270 nan 0.000 0.430 159 E N -0.131 120.147 120.200 0.130 0.000 2.047 159 E HA -0.130 4.221 4.350 0.001 0.000 0.191 159 E C 1.810 178.479 176.600 0.115 0.000 0.987 159 E CA 1.665 58.131 56.400 0.109 0.000 0.799 159 E CB -0.099 29.644 29.700 0.072 0.000 0.752 159 E HN 0.199 nan 8.360 nan 0.000 0.449 160 T N 0.046 114.672 114.554 0.120 0.000 2.821 160 T HA -0.096 4.255 4.350 0.001 0.000 0.267 160 T C 1.532 176.316 174.700 0.141 0.000 1.046 160 T CA 1.110 63.277 62.100 0.112 0.000 1.139 160 T CB -0.471 68.458 68.868 0.103 0.000 0.871 160 T HN 0.262 nan 8.240 nan 0.000 0.454 161 F N 2.132 122.105 119.950 0.038 0.000 2.134 161 F HA -0.064 4.463 4.527 0.001 0.000 0.299 161 F C 2.610 178.434 175.800 0.040 0.000 1.097 161 F CA 1.024 59.032 58.000 0.014 0.000 1.264 161 F CB -0.016 38.969 39.000 -0.026 0.000 1.001 161 F HN -0.136 nan 8.300 nan 0.000 0.479 162 R N 1.299 121.844 120.500 0.075 0.000 2.083 162 R HA -0.164 4.176 4.340 0.001 0.000 0.237 162 R C 2.324 178.606 176.300 -0.031 0.000 1.137 162 R CA 1.575 57.709 56.100 0.056 0.000 0.951 162 R CB -1.257 29.142 30.300 0.165 0.000 0.851 162 R HN 0.426 nan 8.270 nan 0.000 0.434 163 A N 1.735 124.558 122.820 0.005 0.000 1.873 163 A HA -0.188 4.132 4.320 0.001 0.000 0.218 163 A C 2.166 179.744 177.584 -0.010 0.000 1.193 163 A CA 1.763 53.807 52.037 0.012 0.000 0.629 163 A CB -0.493 18.527 19.000 0.034 0.000 0.826 163 A HN 0.198 nan 8.150 nan 0.000 0.447 164 K N -0.377 119.996 120.400 -0.045 0.000 2.103 164 K HA -0.098 4.223 4.320 0.001 0.000 0.207 164 K C 1.995 178.550 176.600 -0.075 0.000 1.048 164 K CA 1.400 57.667 56.287 -0.034 0.000 0.930 164 K CB -0.720 31.766 32.500 -0.024 0.000 0.716 164 K HN 0.375 nan 8.250 nan 0.000 0.444 165 V N 1.617 121.398 119.914 -0.222 0.000 2.358 165 V HA -0.210 3.911 4.120 0.001 0.000 0.246 165 V C 1.800 177.926 176.094 0.054 0.000 1.047 165 V CA 1.737 63.947 62.300 -0.149 0.000 1.035 165 V CB -0.339 31.326 31.823 -0.263 0.000 0.658 165 V HN 0.220 nan 8.190 nan 0.000 0.452 166 D N -0.375 120.056 120.400 0.050 0.000 2.117 166 D HA -0.160 4.480 4.640 0.001 0.000 0.197 166 D C 2.112 178.540 176.300 0.212 0.000 0.987 166 D CA 1.321 55.400 54.000 0.131 0.000 0.829 166 D CB 0.025 40.870 40.800 0.075 0.000 0.961 166 D HN 0.572 nan 8.370 nan 0.000 0.460 167 E N 0.335 120.619 120.200 0.141 0.000 2.001 167 E HA -0.133 4.218 4.350 0.001 0.000 0.195 167 E C 2.344 179.039 176.600 0.157 0.000 1.002 167 E CA 0.671 57.166 56.400 0.157 0.000 0.819 167 E CB -0.130 29.634 29.700 0.107 0.000 0.769 167 E HN 0.144 nan 8.360 nan 0.000 0.454 168 I N 0.987 121.604 120.570 0.077 0.000 2.248 168 I HA -0.297 3.873 4.170 0.001 0.000 0.248 168 I C 2.365 178.485 176.117 0.004 0.000 1.107 168 I CA 1.125 62.396 61.300 -0.049 0.000 1.373 168 I CB -0.445 37.553 38.000 -0.003 0.000 1.055 168 I HN 0.512 nan 8.210 nan 0.000 0.418 169 W N 1.485 122.773 121.300 -0.020 0.000 2.358 169 W HA -0.304 4.356 4.660 0.001 0.000 0.303 169 W C 2.430 178.951 176.519 0.003 0.000 1.208 169 W CA 1.357 58.703 57.345 0.001 0.000 1.274 169 W CB -0.464 29.030 29.460 0.057 0.000 1.138 169 W HN 0.178 nan 8.180 nan 0.000 0.515 170 F N 2.035 122.016 119.950 0.052 0.000 2.134 170 F HA -0.138 4.389 4.527 0.001 0.000 0.299 170 F C 2.719 178.411 175.800 -0.179 0.000 1.097 170 F CA 2.416 60.373 58.000 -0.071 0.000 1.264 170 F CB -0.894 38.123 39.000 0.027 0.000 1.001 170 F HN -0.211 nan 8.300 nan 0.000 0.479 171 R N 0.051 120.351 120.500 -0.334 0.000 2.148 171 R HA -0.081 4.259 4.340 0.001 0.000 0.227 171 R C 1.995 177.961 176.300 -0.557 0.000 1.103 171 R CA 1.490 57.311 56.100 -0.466 0.000 0.983 171 R CB -0.187 29.922 30.300 -0.318 0.000 0.874 171 R HN 0.428 nan 8.270 nan 0.000 0.451 172 L N -1.255 119.625 121.223 -0.571 0.000 2.253 172 L HA 0.034 4.375 4.340 0.001 0.000 0.205 172 L C 2.142 178.708 176.870 -0.507 0.000 1.078 172 L CA 1.253 55.749 54.840 -0.573 0.000 0.805 172 L CB 0.066 41.787 42.059 -0.562 0.000 0.963 172 L HN 0.296 nan 8.230 nan 0.000 0.459 173 T N -5.440 108.732 114.554 -0.636 0.000 3.022 173 T HA 0.051 4.401 4.350 0.001 0.000 0.250 173 T C 0.868 175.331 174.700 -0.395 0.000 1.060 173 T CA -0.143 61.663 62.100 -0.490 0.000 1.013 173 T CB 0.388 68.672 68.868 -0.973 0.000 0.982 173 T HN 0.070 nan 8.240 nan 0.000 0.508 174 Q N 0.726 120.187 119.800 -0.565 0.000 2.478 174 Q HA -0.126 4.215 4.340 0.001 0.000 0.286 174 Q C -0.682 175.199 176.000 -0.198 0.000 1.299 174 Q CA 0.875 56.330 55.803 -0.580 0.000 0.826 174 Q CB -1.834 26.697 28.738 -0.345 0.000 1.199 174 Q HN 0.776 nan 8.270 nan 0.000 0.451 175 K N -2.578 117.787 120.400 -0.058 0.000 2.466 175 K HA 0.648 4.969 4.320 0.001 0.000 0.277 175 K C 0.654 177.532 176.600 0.463 0.000 1.039 175 K CA -0.195 56.215 56.287 0.205 0.000 0.904 175 K CB 1.143 33.730 32.500 0.145 0.000 1.506 175 K HN 0.045 nan 8.250 nan 0.000 0.441 176 T N -3.436 111.366 114.554 0.414 0.000 2.975 176 T HA 0.243 4.593 4.350 0.001 0.000 0.257 176 T C 0.173 175.081 174.700 0.347 0.000 1.003 176 T CA 0.122 62.453 62.100 0.386 0.000 0.932 176 T CB 0.267 69.240 68.868 0.175 0.000 1.087 176 T HN 0.415 nan 8.240 nan 0.000 0.512 177 D N -0.428 120.203 120.400 0.385 0.000 3.948 177 D HA 0.478 5.118 4.640 0.001 0.000 0.338 177 D C 0.448 176.926 176.300 0.298 0.000 1.541 177 D CA 0.490 54.611 54.000 0.202 0.000 0.973 177 D CB 0.871 41.716 40.800 0.074 0.000 1.449 177 D HN 0.447 nan 8.370 nan 0.000 0.624 178 G N -0.031 108.856 108.800 0.145 0.000 2.697 178 G HA2 -0.049 3.911 3.960 0.001 0.000 0.240 178 G HA3 -0.049 3.911 3.960 0.001 0.000 0.240 178 G C 0.023 175.055 174.900 0.220 0.000 1.346 178 G CA 0.408 45.603 45.100 0.157 0.000 0.887 178 G HN 0.811 nan 8.290 nan 0.000 0.569 179 T N -3.731 110.941 114.554 0.197 0.000 2.927 179 T HA 0.843 5.194 4.350 0.001 0.000 0.286 179 T C -0.363 174.466 174.700 0.216 0.000 1.040 179 T CA -0.163 62.069 62.100 0.220 0.000 1.010 179 T CB 2.305 71.244 68.868 0.118 0.000 1.177 179 T HN 1.802 nan 8.240 nan 0.000 0.546 180 V N 0.770 120.810 119.914 0.209 0.000 3.216 180 V HA 0.415 4.536 4.120 0.001 0.000 0.302 180 V C -0.670 175.489 176.094 0.109 0.000 1.286 180 V CA -1.232 61.138 62.300 0.116 0.000 1.048 180 V CB 2.506 34.407 31.823 0.130 0.000 1.081 180 V HN 0.949 nan 8.190 nan 0.000 0.442 181 M N 2.208 121.845 119.600 0.061 0.000 2.239 181 M HA 0.246 4.727 4.480 0.001 0.000 0.348 181 M C 1.311 177.688 176.300 0.129 0.000 1.239 181 M CA 0.481 55.828 55.300 0.077 0.000 1.114 181 M CB -0.147 32.483 32.600 0.049 0.000 1.641 181 M HN 0.747 nan 8.290 nan 0.000 0.453 182 R N 2.013 122.564 120.500 0.086 0.000 2.094 182 R HA -0.200 4.140 4.340 0.001 0.000 0.239 182 R C 0.926 177.254 176.300 0.047 0.000 1.137 182 R CA 2.314 58.452 56.100 0.065 0.000 0.943 182 R CB 0.054 30.377 30.300 0.038 0.000 0.850 182 R HN 0.636 nan 8.270 nan 0.000 0.433 183 D N -0.435 119.994 120.400 0.048 0.000 2.182 183 D HA -0.183 4.458 4.640 0.001 0.000 0.201 183 D C 1.480 177.797 176.300 0.028 0.000 0.986 183 D CA 1.057 55.072 54.000 0.025 0.000 0.847 183 D CB -0.230 40.588 40.800 0.030 0.000 0.942 183 D HN 0.275 nan 8.370 nan 0.000 0.467 184 F N 0.632 120.546 119.950 -0.061 0.000 2.163 184 F HA -0.035 4.492 4.527 0.001 0.000 0.297 184 F C 2.056 177.790 175.800 -0.111 0.000 1.094 184 F CA 0.819 58.767 58.000 -0.087 0.000 1.290 184 F CB -0.067 38.878 39.000 -0.091 0.000 1.017 184 F HN -0.093 nan 8.300 nan 0.000 0.483 185 L N 0.156 121.344 121.223 -0.058 0.000 2.056 185 L HA -0.208 4.132 4.340 0.001 0.000 0.207 185 L C 2.315 179.058 176.870 -0.211 0.000 1.078 185 L CA 1.162 55.908 54.840 -0.157 0.000 0.749 185 L CB -0.511 41.563 42.059 0.025 0.000 0.901 185 L HN 0.164 nan 8.230 nan 0.000 0.433 186 I N 0.174 120.656 120.570 -0.146 0.000 2.163 186 I HA -0.306 3.864 4.170 0.001 0.000 0.243 186 I C 2.458 178.467 176.117 -0.179 0.000 1.085 186 I CA 1.415 62.628 61.300 -0.146 0.000 1.347 186 I CB -1.364 36.572 38.000 -0.107 0.000 1.044 186 I HN 0.338 nan 8.210 nan 0.000 0.408 187 E N 1.586 121.657 120.200 -0.214 0.000 2.049 187 E HA -0.233 4.117 4.350 0.001 0.000 0.198 187 E C 2.169 178.588 176.600 -0.303 0.000 1.007 187 E CA 1.664 57.924 56.400 -0.233 0.000 0.809 187 E CB 0.058 29.608 29.700 -0.250 0.000 0.749 187 E HN 0.165 nan 8.360 nan 0.000 0.450 188 K N 0.067 120.184 120.400 -0.472 0.000 2.057 188 K HA -0.051 4.269 4.320 0.001 0.000 0.207 188 K C 2.108 178.467 176.600 -0.402 0.000 1.049 188 K CA 1.218 57.213 56.287 -0.487 0.000 0.931 188 K CB -0.691 31.390 32.500 -0.699 0.000 0.714 188 K HN 0.267 nan 8.250 nan 0.000 0.440 189 A N 1.416 124.018 122.820 -0.363 0.000 1.933 189 A HA -0.067 4.254 4.320 0.001 0.000 0.218 189 A C 2.407 179.873 177.584 -0.198 0.000 1.175 189 A CA 1.967 53.778 52.037 -0.376 0.000 0.628 189 A CB -0.539 18.446 19.000 -0.025 0.000 0.814 189 A HN 0.295 nan 8.150 nan 0.000 0.444 190 A N 1.026 123.785 122.820 -0.101 0.000 1.845 190 A HA -0.200 4.121 4.320 0.001 0.000 0.215 190 A C 1.954 179.514 177.584 -0.040 0.000 1.195 190 A CA 1.701 53.723 52.037 -0.025 0.000 0.616 190 A CB -0.769 18.200 19.000 -0.052 0.000 0.832 190 A HN 0.742 nan 8.150 nan 0.000 0.443 191 E N -2.095 118.049 120.200 -0.093 0.000 2.268 191 E HA -0.219 4.131 4.350 0.001 0.000 0.195 191 E C 1.780 178.335 176.600 -0.075 0.000 0.995 191 E CA 1.432 57.785 56.400 -0.077 0.000 0.836 191 E CB -0.395 29.250 29.700 -0.092 0.000 0.763 191 E HN 0.777 nan 8.360 nan 0.000 0.491 192 Y N 0.005 120.132 120.300 -0.288 0.000 2.397 192 Y HA 0.060 4.610 4.550 0.001 0.000 0.292 192 Y C 1.183 176.978 175.900 -0.175 0.000 1.115 192 Y CA 0.704 58.595 58.100 -0.349 0.000 1.208 192 Y CB 0.332 38.407 38.460 -0.643 0.000 1.046 192 Y HN -0.092 nan 8.280 nan 0.000 0.552 193 F N 1.004 121.056 119.950 0.170 0.000 2.749 193 F HA 0.191 4.718 4.527 0.001 0.000 0.300 193 F C 0.942 176.788 175.800 0.075 0.000 1.103 193 F CA -0.508 57.592 58.000 0.167 0.000 1.342 193 F CB -0.713 38.441 39.000 0.257 0.000 1.098 193 F HN -0.112 nan 8.300 nan 0.000 0.586 194 K N 0.735 121.238 120.400 0.172 0.000 2.230 194 K HA 0.155 4.475 4.320 0.001 0.000 0.253 194 K C 0.185 176.822 176.600 0.062 0.000 1.008 194 K CA -0.467 55.878 56.287 0.097 0.000 0.910 194 K CB 0.584 33.110 32.500 0.044 0.000 0.994 194 K HN -0.036 nan 8.250 nan 0.000 0.495 195 Q N 0.586 120.411 119.800 0.041 0.000 2.212 195 Q HA 0.143 4.483 4.340 0.001 0.000 0.238 195 Q C -1.801 174.205 176.000 0.010 0.000 0.955 195 Q CA -2.085 53.732 55.803 0.024 0.000 0.906 195 Q CB 1.055 29.806 28.738 0.021 0.000 1.215 195 Q HN 0.505 nan 8.270 nan 0.000 0.478 196 P HA -0.192 nan 4.420 nan 0.000 0.213 196 P C -0.097 177.202 177.300 -0.000 0.000 1.176 196 P CA 1.518 64.617 63.100 -0.002 0.000 0.919 196 P CB 0.289 31.988 31.700 -0.001 0.000 0.791 197 E N -0.997 119.205 120.200 0.003 0.000 2.304 197 E HA 0.087 4.437 4.350 0.001 0.000 0.212 197 E C 0.226 176.829 176.600 0.005 0.000 1.185 197 E CA 0.012 56.414 56.400 0.003 0.000 1.326 197 E CB -0.713 28.991 29.700 0.005 0.000 1.283 197 E HN 0.291 nan 8.360 nan 0.000 0.440 198 Q N 1.024 120.828 119.800 0.005 0.000 2.331 198 Q HA 0.359 4.700 4.340 0.001 0.000 0.267 198 Q C -2.536 173.466 176.000 0.002 0.000 1.006 198 Q CA -2.699 53.108 55.803 0.007 0.000 0.818 198 Q CB 1.379 30.125 28.738 0.014 0.000 1.276 198 Q HN -0.075 nan 8.270 nan 0.000 0.450 199 P HA -0.009 nan 4.420 nan 0.000 0.267 199 P C -0.164 177.132 177.300 -0.006 0.000 1.205 199 P CA 0.036 63.133 63.100 -0.005 0.000 0.765 199 P CB 0.793 32.490 31.700 -0.004 0.000 0.828 200 K N 2.743 123.136 120.400 -0.012 0.000 2.074 200 K HA -0.273 4.047 4.320 0.001 0.000 0.209 200 K C 1.714 178.302 176.600 -0.019 0.000 1.048 200 K CA 1.458 57.734 56.287 -0.018 0.000 0.926 200 K CB -0.063 32.420 32.500 -0.028 0.000 0.713 200 K HN 0.362 nan 8.250 nan 0.000 0.444 201 Q N 0.658 120.447 119.800 -0.018 0.000 2.135 201 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 201 Q C 1.754 177.744 176.000 -0.016 0.000 0.981 201 Q CA 1.438 57.230 55.803 -0.019 0.000 0.856 201 Q CB -0.392 28.336 28.738 -0.016 0.000 0.902 201 Q HN 0.518 nan 8.270 nan 0.000 0.425 202 N N -0.545 118.148 118.700 -0.010 0.000 2.216 202 N HA -0.113 4.628 4.740 0.001 0.000 0.183 202 N C 1.612 177.119 175.510 -0.006 0.000 1.017 202 N CA 0.926 53.971 53.050 -0.007 0.000 0.861 202 N CB 0.165 38.651 38.487 -0.002 0.000 0.986 202 N HN 0.177 nan 8.380 nan 0.000 0.428 203 A N 1.324 124.145 122.820 0.001 0.000 1.930 203 A HA -0.057 4.264 4.320 0.001 0.000 0.217 203 A C 2.136 179.719 177.584 -0.003 0.000 1.175 203 A CA 0.756 52.802 52.037 0.015 0.000 0.627 203 A CB -0.502 18.516 19.000 0.030 0.000 0.815 203 A HN 0.323 nan 8.150 nan 0.000 0.443 204 I N -0.658 119.899 120.570 -0.021 0.000 2.252 204 I HA -0.248 3.922 4.170 0.001 0.000 0.245 204 I C 2.509 178.599 176.117 -0.044 0.000 1.102 204 I CA 1.584 62.860 61.300 -0.040 0.000 1.385 204 I CB -0.408 37.566 38.000 -0.043 0.000 1.064 204 I HN 0.414 nan 8.210 nan 0.000 0.414 205 E N 0.307 120.487 120.200 -0.033 0.000 2.047 205 E HA -0.168 4.182 4.350 0.001 0.000 0.191 205 E C 2.325 178.899 176.600 -0.042 0.000 0.987 205 E CA 1.306 57.686 56.400 -0.034 0.000 0.799 205 E CB 0.002 29.689 29.700 -0.023 0.000 0.752 205 E HN 0.245 nan 8.360 nan 0.000 0.449 206 V N 1.370 121.262 119.914 -0.037 0.000 2.261 206 V HA -0.284 3.837 4.120 0.001 0.000 0.246 206 V C 2.258 178.301 176.094 -0.085 0.000 1.047 206 V CA 1.688 63.959 62.300 -0.049 0.000 1.015 206 V CB -0.414 31.389 31.823 -0.033 0.000 0.642 206 V HN 0.278 nan 8.190 nan 0.000 0.446 207 I N -0.117 120.404 120.570 -0.082 0.000 2.179 207 I HA -0.258 3.912 4.170 0.001 0.000 0.242 207 I C 2.767 178.749 176.117 -0.224 0.000 1.088 207 I CA 1.836 63.026 61.300 -0.183 0.000 1.357 207 I CB -0.483 37.421 38.000 -0.160 0.000 1.051 207 I HN 0.336 nan 8.210 nan 0.000 0.409 208 S N 0.536 116.151 115.700 -0.141 0.000 2.365 208 S HA -0.264 4.206 4.470 0.001 0.000 0.225 208 S C 2.221 176.758 174.600 -0.105 0.000 1.039 208 S CA 1.726 59.859 58.200 -0.112 0.000 1.033 208 S CB -0.288 62.871 63.200 -0.069 0.000 0.887 208 S HN 0.491 nan 8.310 nan 0.000 0.447 209 A N 1.362 124.126 122.820 -0.092 0.000 1.883 209 A HA -0.033 4.288 4.320 0.001 0.000 0.217 209 A C 2.123 179.617 177.584 -0.150 0.000 1.186 209 A CA 1.695 53.694 52.037 -0.063 0.000 0.624 209 A CB -0.872 18.113 19.000 -0.025 0.000 0.822 209 A HN 0.647 nan 8.150 nan 0.000 0.444 210 I N -1.475 118.890 120.570 -0.341 0.000 2.454 210 I HA -0.191 3.980 4.170 0.001 0.000 0.254 210 I C 1.787 177.673 176.117 -0.384 0.000 1.156 210 I CA 0.993 61.846 61.300 -0.744 0.000 1.433 210 I CB -0.199 37.482 38.000 -0.532 0.000 1.082 210 I HN 0.235 nan 8.210 nan 0.000 0.432 211 M N 0.902 120.364 119.600 -0.229 0.000 2.781 211 M HA 0.184 4.665 4.480 0.001 0.000 0.208 211 M C 1.479 177.772 176.300 -0.011 0.000 1.231 211 M CA 0.195 55.424 55.300 -0.119 0.000 1.029 211 M CB -1.088 31.427 32.600 -0.143 0.000 1.753 211 M HN 0.275 nan 8.290 nan 0.000 0.448 212 A N 0.052 122.899 122.820 0.045 0.000 2.042 212 A HA -0.263 4.058 4.320 0.001 0.000 0.322 212 A C -1.322 176.309 177.584 0.078 0.000 4.743 212 A CA 1.829 53.942 52.037 0.126 0.000 1.021 212 A CB -3.027 16.098 19.000 0.209 0.000 0.497 212 A HN 0.458 nan 8.150 nan 0.000 0.441 213 P HA 0.127 nan 4.420 nan 0.000 0.254 213 P C 0.292 177.611 177.300 0.031 0.000 1.186 213 P CA 0.324 63.452 63.100 0.048 0.000 0.868 213 P CB 0.471 32.199 31.700 0.048 0.000 0.856 214 Q N 2.342 122.158 119.800 0.026 0.000 2.378 214 Q HA -0.103 4.238 4.340 0.001 0.000 0.205 214 Q C 0.812 176.820 176.000 0.013 0.000 0.954 214 Q CA 1.198 57.010 55.803 0.014 0.000 0.901 214 Q CB 0.128 28.873 28.738 0.013 0.000 0.981 214 Q HN 0.606 nan 8.270 nan 0.000 0.483 215 E N -0.017 120.194 120.200 0.017 0.000 2.558 215 E HA 0.127 4.477 4.350 0.001 0.000 0.205 215 E C -0.265 176.346 176.600 0.019 0.000 1.006 215 E CA -0.130 56.279 56.400 0.015 0.000 0.961 215 E CB 0.018 29.726 29.700 0.013 0.000 1.044 215 E HN 0.099 nan 8.360 nan 0.000 0.465 216 E N 1.551 121.765 120.200 0.023 0.000 2.014 216 E HA 0.075 4.425 4.350 0.001 0.000 0.275 216 E C 0.381 176.999 176.600 0.030 0.000 0.997 216 E CA -0.123 56.294 56.400 0.028 0.000 0.804 216 E CB 0.502 30.223 29.700 0.035 0.000 1.090 216 E HN 0.187 nan 8.360 nan 0.000 0.401 217 Q N 1.746 121.562 119.800 0.028 0.000 2.112 217 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 217 Q C 0.890 176.915 176.000 0.042 0.000 0.987 217 Q CA 1.751 57.572 55.803 0.029 0.000 0.858 217 Q CB -0.103 28.648 28.738 0.022 0.000 0.905 217 Q HN 0.603 nan 8.270 nan 0.000 0.420 218 T N -1.530 113.053 114.554 0.048 0.000 2.952 218 T HA 0.648 4.998 4.350 0.001 0.000 0.286 218 T C -0.625 174.128 174.700 0.088 0.000 1.024 218 T CA -0.986 61.156 62.100 0.069 0.000 1.029 218 T CB 2.102 71.008 68.868 0.063 0.000 1.094 218 T HN -0.224 nan 8.240 nan 0.000 0.515 219 K N 0.850 121.331 120.400 0.135 0.000 2.513 219 K HA 0.611 4.932 4.320 0.001 0.000 0.251 219 K C -0.594 176.147 176.600 0.235 0.000 0.939 219 K CA -0.481 55.905 56.287 0.164 0.000 0.793 219 K CB 2.301 34.912 32.500 0.186 0.000 1.241 219 K HN 0.967 nan 8.250 nan 0.000 0.431 220 S N 1.030 116.792 115.700 0.103 0.000 2.739 220 S HA 0.403 4.874 4.470 0.001 0.000 0.306 220 S C 0.876 175.191 174.600 -0.476 0.000 1.115 220 S CA -0.791 57.363 58.200 -0.078 0.000 0.985 220 S CB 1.488 64.634 63.200 -0.091 0.000 1.133 220 S HN 0.611 nan 8.310 nan 0.000 0.541 221 K N -0.050 119.715 120.400 -1.057 0.000 2.281 221 K HA -0.120 4.200 4.320 0.001 0.000 0.203 221 K C 1.956 178.316 176.600 -0.400 0.000 1.046 221 K CA 1.240 56.788 56.287 -1.231 0.000 0.938 221 K CB -0.785 31.002 32.500 -1.189 0.000 0.737 221 K HN 0.718 nan 8.250 nan 0.000 0.458 222 A N 1.351 124.027 122.820 -0.240 0.000 1.969 222 A HA -0.155 4.166 4.320 0.001 0.000 0.218 222 A C 1.549 179.178 177.584 0.076 0.000 1.169 222 A CA 1.659 53.660 52.037 -0.061 0.000 0.635 222 A CB -0.245 18.710 19.000 -0.074 0.000 0.810 222 A HN 0.351 nan 8.150 nan 0.000 0.445 223 D N -0.278 120.151 120.400 0.049 0.000 2.178 223 D HA -0.092 4.549 4.640 0.001 0.000 0.202 223 D C 1.815 178.240 176.300 0.209 0.000 0.974 223 D CA 0.609 54.686 54.000 0.129 0.000 0.841 223 D CB -0.141 40.725 40.800 0.111 0.000 0.953 223 D HN 0.353 nan 8.370 nan 0.000 0.478 224 L N -0.003 121.347 121.223 0.212 0.000 2.131 224 L HA -0.127 4.214 4.340 0.001 0.000 0.206 224 L C 2.239 179.282 176.870 0.290 0.000 1.087 224 L CA 0.939 55.971 54.840 0.320 0.000 0.767 224 L CB -0.486 41.812 42.059 0.397 0.000 0.917 224 L HN 0.009 nan 8.230 nan 0.000 0.441 225 Y N 1.331 121.693 120.300 0.103 0.000 2.165 225 Y HA -0.360 4.191 4.550 0.001 0.000 0.286 225 Y C 2.798 178.839 175.900 0.234 0.000 1.155 225 Y CA 2.537 60.711 58.100 0.124 0.000 1.164 225 Y CB 0.000 38.503 38.460 0.071 0.000 0.978 225 Y HN 0.111 nan 8.280 nan 0.000 0.513 226 K N -0.567 120.083 120.400 0.417 0.000 2.002 226 K HA -0.230 4.091 4.320 0.001 0.000 0.209 226 K C 2.048 178.765 176.600 0.195 0.000 1.048 226 K CA 1.770 58.240 56.287 0.306 0.000 0.930 226 K CB -0.707 31.951 32.500 0.264 0.000 0.714 226 K HN 0.326 nan 8.250 nan 0.000 0.438 227 F N 1.558 121.556 119.950 0.080 0.000 2.095 227 F HA -0.142 4.385 4.527 0.001 0.000 0.298 227 F C 1.563 177.385 175.800 0.037 0.000 1.104 227 F CA 1.515 59.546 58.000 0.051 0.000 1.232 227 F CB -0.244 38.809 39.000 0.088 0.000 0.987 227 F HN -0.001 nan 8.300 nan 0.000 0.475 228 L N -0.460 120.752 121.223 -0.018 0.000 2.275 228 L HA -0.102 4.238 4.340 0.001 0.000 0.215 228 L C 2.642 179.510 176.870 -0.004 0.000 1.119 228 L CA 0.838 55.631 54.840 -0.078 0.000 0.790 228 L CB -1.097 40.995 42.059 0.055 0.000 0.919 228 L HN 0.218 nan 8.230 nan 0.000 0.443 229 A N -0.052 122.762 122.820 -0.010 0.000 1.968 229 A HA -0.136 4.184 4.320 0.001 0.000 0.217 229 A C 2.290 179.675 177.584 -0.331 0.000 1.169 229 A CA 1.278 53.177 52.037 -0.230 0.000 0.638 229 A CB -0.312 18.577 19.000 -0.185 0.000 0.812 229 A HN 0.340 nan 8.150 nan 0.000 0.446 230 M N -1.937 117.345 119.600 -0.529 0.000 2.288 230 M HA 0.103 4.584 4.480 0.001 0.000 0.266 230 M C -0.572 175.096 176.300 -1.054 0.000 1.072 230 M CA 0.892 55.537 55.300 -1.092 0.000 1.132 230 M CB 0.128 31.619 32.600 -1.849 0.000 1.386 230 M HN 0.323 nan 8.290 nan 0.000 0.432 231 F N 0.673 120.432 119.950 -0.317 0.000 2.552 231 F HA 0.502 5.029 4.527 0.001 0.000 0.369 231 F C 1.108 176.745 175.800 -0.273 0.000 1.112 231 F CA -1.207 56.634 58.000 -0.264 0.000 1.129 231 F CB -0.233 38.539 39.000 -0.379 0.000 1.360 231 F HN 0.129 nan 8.300 nan 0.000 0.473 232 G N 3.312 112.057 108.800 -0.092 0.000 2.416 232 G HA2 -0.243 3.718 3.960 0.001 0.000 1.014 232 G HA3 -0.243 3.718 3.960 0.001 0.000 1.014 232 G C -2.344 172.525 174.900 -0.052 0.000 1.403 232 G CA -0.704 44.337 45.100 -0.098 0.000 0.851 232 G HN 0.358 nan 8.290 nan 0.000 0.525 233 P HA 0.105 nan 4.420 nan 0.000 0.272 233 P C 0.357 177.633 177.300 -0.040 0.000 1.248 233 P CA 0.695 63.791 63.100 -0.007 0.000 0.799 233 P CB 0.064 31.726 31.700 -0.062 0.000 0.997 234 Y N -0.853 119.438 120.300 -0.014 0.000 2.544 234 Y HA 0.099 4.649 4.550 0.001 0.000 0.286 234 Y C 1.423 177.348 175.900 0.042 0.000 1.141 234 Y CA 0.793 58.873 58.100 -0.033 0.000 1.299 234 Y CB -0.912 37.679 38.460 0.219 0.000 1.030 234 Y HN 0.193 nan 8.280 nan 0.000 0.543 235 E N 0.872 120.754 120.200 -0.531 0.000 2.208 235 E HA -0.052 4.299 4.350 0.001 0.000 0.193 235 E C 1.366 177.876 176.600 -0.151 0.000 0.988 235 E CA 1.797 57.952 56.400 -0.408 0.000 0.828 235 E CB -0.090 29.360 29.700 -0.416 0.000 0.763 235 E HN 0.597 nan 8.360 nan 0.000 0.478 236 T N -2.521 111.955 114.554 -0.130 0.000 3.288 236 T HA 0.276 4.626 4.350 0.001 0.000 0.293 236 T C 1.330 175.971 174.700 -0.098 0.000 1.008 236 T CA -0.440 61.607 62.100 -0.088 0.000 0.929 236 T CB -0.333 68.480 68.868 -0.092 0.000 1.152 236 T HN 0.070 nan 8.240 nan 0.000 0.517 237 I N 0.614 121.122 120.570 -0.104 0.000 2.194 237 I HA -0.161 4.009 4.170 0.001 0.000 0.246 237 I C 2.128 178.147 176.117 -0.163 0.000 1.093 237 I CA 1.474 62.676 61.300 -0.164 0.000 1.355 237 I CB 0.030 37.859 38.000 -0.284 0.000 1.046 237 I HN 0.272 nan 8.210 nan 0.000 0.413 238 M N 0.083 119.635 119.600 -0.080 0.000 2.394 238 M HA -0.080 4.401 4.480 0.001 0.000 0.264 238 M C 1.766 178.034 176.300 -0.054 0.000 1.073 238 M CA 1.618 56.879 55.300 -0.066 0.000 1.111 238 M CB -0.333 32.270 32.600 0.005 0.000 1.401 238 M HN 0.207 nan 8.290 nan 0.000 0.448 239 L N -1.262 119.941 121.223 -0.032 0.000 2.131 239 L HA -0.168 4.172 4.340 0.001 0.000 0.206 239 L C 2.134 179.036 176.870 0.054 0.000 1.087 239 L CA 0.983 55.833 54.840 0.016 0.000 0.767 239 L CB -0.689 41.385 42.059 0.024 0.000 0.917 239 L HN 0.211 nan 8.230 nan 0.000 0.441 240 K N 0.346 120.745 120.400 -0.001 0.000 2.148 240 K HA -0.071 4.250 4.320 0.001 0.000 0.204 240 K C 2.055 178.804 176.600 0.248 0.000 1.050 240 K CA 1.093 57.459 56.287 0.132 0.000 0.942 240 K CB -0.028 32.480 32.500 0.013 0.000 0.724 240 K HN 0.267 nan 8.250 nan 0.000 0.446 241 I N 1.012 121.501 120.570 -0.135 0.000 2.286 241 I HA -0.222 3.948 4.170 0.001 0.000 0.245 241 I C 2.481 178.558 176.117 -0.067 0.000 1.104 241 I CA 0.817 61.879 61.300 -0.398 0.000 1.397 241 I CB -0.315 37.279 38.000 -0.676 0.000 1.072 241 I HN 0.102 nan 8.210 nan 0.000 0.417 242 A N -0.312 122.504 122.820 -0.006 0.000 1.940 242 A HA -0.242 4.079 4.320 0.001 0.000 0.219 242 A C 2.479 180.143 177.584 0.134 0.000 1.176 242 A CA 2.289 54.356 52.037 0.051 0.000 0.631 242 A CB -0.701 18.331 19.000 0.054 0.000 0.814 242 A HN 0.396 nan 8.150 nan 0.000 0.446 243 S N -0.930 114.916 115.700 0.243 0.000 2.357 243 S HA -0.021 4.449 4.470 0.001 0.000 0.221 243 S C 1.937 176.774 174.600 0.395 0.000 1.031 243 S CA 1.109 59.534 58.200 0.375 0.000 0.982 243 S CB -0.397 63.136 63.200 0.554 0.000 0.853 243 S HN 0.515 nan 8.310 nan 0.000 0.458 244 L N 0.641 122.053 121.223 0.315 0.000 1.994 244 L HA -0.093 4.248 4.340 0.001 0.000 0.208 244 L C 2.243 179.105 176.870 -0.013 0.000 1.071 244 L CA 1.267 56.101 54.840 -0.010 0.000 0.745 244 L CB -0.428 41.451 42.059 -0.300 0.000 0.892 244 L HN 0.339 nan 8.230 nan 0.000 0.431 245 L N -0.500 120.724 121.223 0.001 0.000 2.042 245 L HA -0.292 4.049 4.340 0.001 0.000 0.210 245 L C 2.348 179.197 176.870 -0.034 0.000 1.076 245 L CA 1.378 56.189 54.840 -0.048 0.000 0.749 245 L CB -1.109 40.949 42.059 -0.002 0.000 0.893 245 L HN 0.287 nan 8.230 nan 0.000 0.432 246 L N -0.553 120.696 121.223 0.044 0.000 2.051 246 L HA -0.280 4.060 4.340 0.001 0.000 0.214 246 L C 2.364 179.260 176.870 0.043 0.000 1.076 246 L CA 2.166 57.043 54.840 0.062 0.000 0.758 246 L CB -0.440 41.691 42.059 0.120 0.000 0.890 246 L HN 0.284 nan 8.230 nan 0.000 0.433 247 I N -1.243 119.367 120.570 0.066 0.000 2.339 247 I HA -0.198 3.973 4.170 0.001 0.000 0.245 247 I C 2.692 178.779 176.117 -0.051 0.000 1.096 247 I CA 0.996 62.334 61.300 0.063 0.000 1.408 247 I CB -0.272 37.831 38.000 0.172 0.000 1.092 247 I HN 0.205 nan 8.210 nan 0.000 0.423 248 S N 1.322 116.858 115.700 -0.273 0.000 2.383 248 S HA -0.184 4.286 4.470 0.001 0.000 0.229 248 S C 1.721 176.001 174.600 -0.533 0.000 1.030 248 S CA 1.816 59.549 58.200 -0.778 0.000 1.002 248 S CB -0.313 62.195 63.200 -1.153 0.000 0.829 248 S HN 0.396 nan 8.310 nan 0.000 0.467 249 N N 1.917 120.433 118.700 -0.307 0.000 2.463 249 N HA 0.102 4.843 4.740 0.001 0.000 0.181 249 N C 0.131 175.420 175.510 -0.368 0.000 1.078 249 N CA 0.461 53.336 53.050 -0.292 0.000 0.902 249 N CB -0.213 38.269 38.487 -0.010 0.000 0.970 249 N HN 0.432 nan 8.380 nan 0.000 0.451 250 N N 0.024 118.594 118.700 -0.217 0.000 2.338 250 N HA 0.131 4.872 4.740 0.001 0.000 0.251 250 N C -0.006 175.455 175.510 -0.083 0.000 1.199 250 N CA 0.058 53.033 53.050 -0.124 0.000 0.879 250 N CB 0.857 39.324 38.487 -0.033 0.000 1.159 250 N HN -0.018 nan 8.380 nan 0.000 0.514 251 K N -0.656 119.678 120.400 -0.111 0.000 2.625 251 K HA 0.288 4.609 4.320 0.001 0.000 0.190 251 K C 0.606 177.242 176.600 0.060 0.000 1.174 251 K CA 0.029 56.332 56.287 0.026 0.000 1.103 251 K CB 1.316 33.909 32.500 0.156 0.000 0.900 251 K HN 0.182 nan 8.250 nan 0.000 0.540 252 G N 1.532 110.261 108.800 -0.118 0.000 2.192 252 G HA2 -0.200 3.761 3.960 0.001 0.000 0.193 252 G HA3 -0.200 3.761 3.960 0.001 0.000 0.193 252 G C -0.118 174.775 174.900 -0.011 0.000 0.999 252 G CA -0.253 44.828 45.100 -0.031 0.000 0.659 252 G HN 0.380 nan 8.290 nan 0.000 0.503 253 H N -1.189 117.837 119.070 -0.073 0.000 2.750 253 H HA -0.160 4.397 4.556 0.001 0.000 0.327 253 H C 1.402 176.637 175.328 -0.156 0.000 1.199 253 H CA 1.431 57.362 56.048 -0.196 0.000 1.149 253 H CB -1.817 27.887 29.762 -0.096 0.000 1.543 253 H HN 0.985 nan 8.280 nan 0.000 0.427 254 W N -0.406 120.870 121.300 -0.039 0.000 3.003 254 W HA 0.289 4.949 4.660 0.001 0.000 0.257 254 W C 0.580 177.062 176.519 -0.062 0.000 1.308 254 W CA -0.314 57.000 57.345 -0.052 0.000 1.529 254 W CB 0.107 29.504 29.460 -0.105 0.000 1.115 254 W HN 0.144 nan 8.180 nan 0.000 0.659 255 L N 2.536 123.428 121.223 -0.551 0.000 2.349 255 L HA 0.385 4.725 4.340 0.001 0.000 0.275 255 L C 0.100 176.807 176.870 -0.272 0.000 1.115 255 L CA 0.655 55.203 54.840 -0.486 0.000 0.820 255 L CB 1.440 43.003 42.059 -0.825 0.000 1.135 255 L HN -0.212 nan 8.230 nan 0.000 0.445 256 T N 2.367 116.767 114.554 -0.257 0.000 2.916 256 T HA 0.439 4.790 4.350 0.001 0.000 0.305 256 T C 0.000 174.537 174.700 -0.272 0.000 1.119 256 T CA -0.348 61.659 62.100 -0.154 0.000 1.008 256 T CB 0.926 69.799 68.868 0.008 0.000 1.129 256 T HN 0.408 nan 8.240 nan 0.000 0.480 257 F N 0.835 120.881 119.950 0.159 0.000 2.712 257 F HA 0.337 4.864 4.527 0.001 0.000 0.297 257 F C 1.384 177.268 175.800 0.140 0.000 1.114 257 F CA -0.495 57.619 58.000 0.191 0.000 1.305 257 F CB 0.325 39.434 39.000 0.182 0.000 1.086 257 F HN 0.554 nan 8.300 nan 0.000 0.599 258 D N 3.388 123.932 120.400 0.240 0.000 2.531 258 D HA -0.032 4.608 4.640 0.001 0.000 0.239 258 D C -2.366 173.995 176.300 0.101 0.000 1.144 258 D CA -0.950 53.136 54.000 0.143 0.000 0.869 258 D CB 0.901 41.751 40.800 0.083 0.000 1.160 258 D HN -0.008 nan 8.370 nan 0.000 0.484 259 P HA -0.033 nan 4.420 nan 0.000 0.271 259 P C -0.089 177.211 177.300 -0.001 0.000 1.233 259 P CA 0.218 63.356 63.100 0.064 0.000 0.795 259 P CB 0.328 32.068 31.700 0.066 0.000 0.936 260 Q N -0.859 118.920 119.800 -0.035 0.000 2.481 260 Q HA -0.266 4.075 4.340 0.001 0.000 0.258 260 Q C 1.079 176.974 176.000 -0.174 0.000 0.961 260 Q CA 1.071 56.821 55.803 -0.089 0.000 1.121 260 Q CB -2.235 26.471 28.738 -0.053 0.000 1.503 260 Q HN 0.510 nan 8.270 nan 0.000 0.544 261 A N -0.214 122.471 122.820 -0.225 0.000 2.121 261 A HA -0.146 4.174 4.320 0.001 0.000 0.218 261 A C 1.798 178.937 177.584 -0.742 0.000 1.154 261 A CA 1.473 53.302 52.037 -0.347 0.000 0.679 261 A CB -0.174 18.689 19.000 -0.227 0.000 0.795 261 A HN 0.564 nan 8.150 nan 0.000 0.458 262 E N 0.049 119.771 120.200 -0.796 0.000 2.086 262 E HA -0.084 4.267 4.350 0.001 0.000 0.190 262 E C 1.687 178.018 176.600 -0.449 0.000 0.975 262 E CA 0.671 56.531 56.400 -0.901 0.000 0.813 262 E CB -0.087 29.305 29.700 -0.514 0.000 0.768 262 E HN 0.537 nan 8.360 nan 0.000 0.457 263 K N 0.332 120.567 120.400 -0.275 0.000 2.360 263 K HA -0.075 4.245 4.320 0.001 0.000 0.201 263 K C 1.406 177.912 176.600 -0.157 0.000 1.046 263 K CA 0.841 57.030 56.287 -0.163 0.000 0.945 263 K CB 0.040 32.476 32.500 -0.107 0.000 0.750 263 K HN 0.136 nan 8.250 nan 0.000 0.464 264 N N -0.064 118.511 118.700 -0.208 0.000 2.356 264 N HA 0.026 4.766 4.740 0.001 0.000 0.178 264 N C 1.347 176.759 175.510 -0.164 0.000 1.075 264 N CA 0.406 53.364 53.050 -0.154 0.000 0.889 264 N CB 0.487 38.894 38.487 -0.134 0.000 0.999 264 N HN 0.104 nan 8.380 nan 0.000 0.464 265 A N 2.088 124.745 122.820 -0.273 0.000 1.929 265 A HA -0.126 4.195 4.320 0.001 0.000 0.216 265 A C 2.005 179.541 177.584 -0.079 0.000 1.176 265 A CA 1.142 53.050 52.037 -0.216 0.000 0.628 265 A CB -0.488 18.210 19.000 -0.504 0.000 0.816 265 A HN 0.400 nan 8.150 nan 0.000 0.444 266 N N 0.544 119.193 118.700 -0.086 0.000 2.309 266 N HA -0.133 4.607 4.740 0.001 0.000 0.182 266 N C -0.075 175.421 175.510 -0.024 0.000 1.018 266 N CA 1.067 54.099 53.050 -0.031 0.000 0.876 266 N CB -0.659 37.810 38.487 -0.031 0.000 0.972 266 N HN 0.314 nan 8.380 nan 0.000 0.434 267 N N 1.492 120.168 118.700 -0.039 0.000 2.843 267 N HA 0.097 4.837 4.740 0.001 0.000 0.284 267 N C -0.633 174.866 175.510 -0.019 0.000 1.274 267 N CA 0.276 53.310 53.050 -0.028 0.000 1.045 267 N CB 0.369 38.835 38.487 -0.035 0.000 1.370 267 N HN 0.540 nan 8.380 nan 0.000 0.525 268 Q N -0.860 118.935 119.800 -0.008 0.000 2.353 268 Q HA 0.391 4.731 4.340 0.001 0.000 0.275 268 Q C 0.270 176.276 176.000 0.010 0.000 1.029 268 Q CA -0.605 55.199 55.803 0.003 0.000 0.848 268 Q CB 2.658 31.403 28.738 0.012 0.000 1.390 268 Q HN 0.058 nan 8.270 nan 0.000 0.401 269 R N 0.459 120.963 120.500 0.007 0.000 2.411 269 R HA 0.083 4.424 4.340 0.001 0.000 0.176 269 R C -0.178 176.125 176.300 0.004 0.000 1.072 269 R CA 0.203 56.307 56.100 0.007 0.000 1.132 269 R CB 0.451 30.752 30.300 0.003 0.000 1.203 269 R HN 0.514 nan 8.270 nan 0.000 0.537 270 D N 1.803 122.202 120.400 -0.002 0.000 3.163 270 D HA 0.111 4.751 4.640 0.001 0.000 0.284 270 D C -1.165 175.128 176.300 -0.012 0.000 1.368 270 D CA -0.188 53.806 54.000 -0.010 0.000 0.895 270 D CB 0.364 41.156 40.800 -0.014 0.000 1.061 270 D HN 0.156 nan 8.370 nan 0.000 0.496 271 S N -0.638 115.060 115.700 -0.002 0.000 2.627 271 S HA 0.614 5.084 4.470 0.001 0.000 0.283 271 S C -0.444 174.162 174.600 0.010 0.000 1.127 271 S CA -1.003 57.200 58.200 0.005 0.000 0.863 271 S CB 1.289 64.501 63.200 0.019 0.000 1.121 271 S HN 0.131 nan 8.310 nan 0.000 0.479 272 I N 1.595 122.175 120.570 0.016 0.000 2.377 272 I HA 0.639 4.810 4.170 0.001 0.000 0.293 272 I C -0.130 176.054 176.117 0.111 0.000 0.987 272 I CA -0.361 60.940 61.300 0.002 0.000 1.185 272 I CB 1.791 39.739 38.000 -0.086 0.000 1.341 272 I HN 0.673 nan 8.210 nan 0.000 0.455 273 S N 3.587 119.373 115.700 0.142 0.000 2.572 273 S HA 0.772 5.242 4.470 0.001 0.000 0.274 273 S C -0.698 174.095 174.600 0.323 0.000 1.150 273 S CA -0.516 57.863 58.200 0.299 0.000 0.944 273 S CB 1.652 65.050 63.200 0.331 0.000 1.071 273 S HN 0.841 nan 8.310 nan 0.000 0.479 274 G N 3.384 112.435 108.800 0.417 0.000 2.609 274 G HA2 0.715 4.675 3.960 0.001 0.000 0.308 274 G HA3 0.715 4.675 3.960 0.001 0.000 0.308 274 G C -1.295 173.697 174.900 0.154 0.000 1.369 274 G CA -0.773 44.444 45.100 0.196 0.000 0.958 274 G HN 0.781 nan 8.290 nan 0.000 0.499 275 W N 1.704 122.905 121.300 -0.164 0.000 3.075 275 W HA 0.790 5.451 4.660 0.001 0.000 0.334 275 W C -2.018 174.355 176.519 -0.245 0.000 1.243 275 W CA -2.160 55.069 57.345 -0.193 0.000 1.170 275 W CB 1.056 30.471 29.460 -0.074 0.000 1.452 275 W HN 0.322 nan 8.180 nan 0.000 0.572 276 F N 2.863 122.842 119.950 0.047 0.000 2.410 276 F HA 0.173 4.701 4.527 0.001 0.000 0.349 276 F C 1.092 176.987 175.800 0.159 0.000 1.117 276 F CA -0.067 57.928 58.000 -0.008 0.000 1.104 276 F CB 0.651 39.671 39.000 0.033 0.000 1.122 276 F HN 0.317 nan 8.300 nan 0.000 0.483 277 D N 2.706 123.240 120.400 0.224 0.000 2.525 277 D HA -0.105 4.536 4.640 0.001 0.000 0.235 277 D C 0.948 177.413 176.300 0.275 0.000 1.137 277 D CA 0.385 54.539 54.000 0.257 0.000 0.868 277 D CB 1.093 41.975 40.800 0.137 0.000 1.180 277 D HN 0.579 nan 8.370 nan 0.000 0.465 278 Q N 2.468 122.421 119.800 0.256 0.000 2.119 278 Q HA -0.038 4.303 4.340 0.001 0.000 0.201 278 Q C 1.168 177.268 176.000 0.167 0.000 0.972 278 Q CA 1.311 57.234 55.803 0.201 0.000 0.847 278 Q CB 0.148 28.981 28.738 0.158 0.000 0.903 278 Q HN 0.501 nan 8.270 nan 0.000 0.433 279 N N -0.179 118.613 118.700 0.153 0.000 2.353 279 N HA -0.019 4.721 4.740 0.001 0.000 0.185 279 N C -0.377 175.226 175.510 0.156 0.000 1.098 279 N CA 0.276 53.403 53.050 0.129 0.000 0.872 279 N CB 0.640 39.191 38.487 0.106 0.000 0.970 279 N HN 0.225 nan 8.380 nan 0.000 0.467 280 E N 0.478 120.789 120.200 0.186 0.000 3.352 280 E HA 0.214 4.564 4.350 0.001 0.000 0.254 280 E C -2.162 174.569 176.600 0.218 0.000 1.229 280 E CA -1.739 54.790 56.400 0.216 0.000 0.949 280 E CB 1.029 30.873 29.700 0.241 0.000 1.373 280 E HN -0.114 nan 8.360 nan 0.000 0.392 281 P HA -0.215 nan 4.420 nan 0.000 0.217 281 P C 0.901 178.257 177.300 0.093 0.000 1.148 281 P CA 1.117 64.316 63.100 0.166 0.000 0.834 281 P CB 0.089 31.898 31.700 0.181 0.000 0.783 282 N N -1.184 117.576 118.700 0.100 0.000 2.461 282 N HA -0.060 4.680 4.740 0.001 0.000 0.188 282 N C -0.250 175.394 175.510 0.223 0.000 1.134 282 N CA 0.142 53.247 53.050 0.092 0.000 0.878 282 N CB -0.831 37.672 38.487 0.026 0.000 0.972 282 N HN 0.115 nan 8.380 nan 0.000 0.456 283 C N 1.728 121.115 119.300 0.145 0.000 2.273 283 C HA 0.569 5.030 4.460 0.001 0.000 0.328 283 C C -0.005 174.836 174.990 -0.248 0.000 1.275 283 C CA -1.214 57.629 59.018 -0.291 0.000 1.704 283 C CB -0.980 26.430 27.740 -0.549 0.000 2.326 283 C HN 0.408 nan 8.230 nan 0.000 0.517 284 L N 8.385 129.324 121.223 -0.472 0.000 2.261 284 L HA 0.579 4.920 4.340 0.001 0.000 0.289 284 L C -0.303 176.139 176.870 -0.713 0.000 1.059 284 L CA 0.167 54.519 54.840 -0.814 0.000 0.816 284 L CB 0.402 41.921 42.059 -0.899 0.000 1.191 284 L HN 0.642 nan 8.230 nan 0.000 0.431 285 I N 6.255 126.310 120.570 -0.857 0.000 2.325 285 I HA 0.224 4.395 4.170 0.001 0.000 0.291 285 I C -0.370 175.173 176.117 -0.957 0.000 1.019 285 I CA -0.218 60.546 61.300 -0.895 0.000 1.302 285 I CB 1.085 38.446 38.000 -1.065 0.000 1.401 285 I HN 0.509 nan 8.210 nan 0.000 0.485 286 L N 7.256 128.123 121.223 -0.593 0.000 2.296 286 L HA 0.406 4.746 4.340 0.001 0.000 0.286 286 L C -0.124 176.556 176.870 -0.316 0.000 1.023 286 L CA -0.699 53.880 54.840 -0.436 0.000 0.812 286 L CB 1.131 43.012 42.059 -0.297 0.000 1.223 286 L HN 0.464 nan 8.230 nan 0.000 0.421 287 K N 3.936 124.211 120.400 -0.210 0.000 2.300 287 K HA 0.282 4.602 4.320 0.001 0.000 0.264 287 K C -0.442 176.120 176.600 -0.064 0.000 1.083 287 K CA -0.227 56.032 56.287 -0.047 0.000 0.958 287 K CB 0.825 33.431 32.500 0.176 0.000 1.318 287 K HN 0.714 nan 8.250 nan 0.000 0.448 288 T N 0.310 114.811 114.554 -0.089 0.000 2.952 288 T HA 0.419 4.770 4.350 0.001 0.000 0.286 288 T C -1.858 172.811 174.700 -0.052 0.000 1.024 288 T CA -1.920 60.123 62.100 -0.095 0.000 1.029 288 T CB 1.664 70.463 68.868 -0.114 0.000 1.094 288 T HN 0.085 nan 8.240 nan 0.000 0.515 289 P HA -0.045 nan 4.420 nan 0.000 0.217 289 P C 1.287 178.574 177.300 -0.022 0.000 1.148 289 P CA 1.007 64.090 63.100 -0.029 0.000 0.828 289 P CB 0.017 31.697 31.700 -0.033 0.000 0.783 290 T N -2.174 112.364 114.554 -0.028 0.000 3.219 290 T HA 0.457 4.807 4.350 0.001 0.000 0.249 290 T C 0.665 175.353 174.700 -0.019 0.000 1.099 290 T CA 0.497 62.585 62.100 -0.020 0.000 0.988 290 T CB -0.838 68.017 68.868 -0.021 0.000 0.999 290 T HN 0.279 nan 8.240 nan 0.000 0.550 291 G N 1.028 109.815 108.800 -0.022 0.000 2.280 291 G HA2 0.086 4.046 3.960 0.001 0.000 0.277 291 G HA3 0.086 4.046 3.960 0.001 0.000 0.277 291 G C -1.714 173.165 174.900 -0.034 0.000 1.288 291 G CA -0.655 44.434 45.100 -0.019 0.000 1.075 291 G HN 0.240 nan 8.290 nan 0.000 0.480 292 I N 1.241 121.787 120.570 -0.039 0.000 2.436 292 I HA 0.557 4.728 4.170 0.001 0.000 0.289 292 I C 0.556 176.618 176.117 -0.091 0.000 1.010 292 I CA -0.648 60.607 61.300 -0.075 0.000 1.098 292 I CB 1.386 39.351 38.000 -0.060 0.000 1.266 292 I HN 0.538 nan 8.210 nan 0.000 0.434 293 R N 4.466 124.885 120.500 -0.134 0.000 2.758 293 R HA 0.675 5.016 4.340 0.001 0.000 0.265 293 R C -0.542 175.624 176.300 -0.223 0.000 1.016 293 R CA -1.024 55.002 56.100 -0.124 0.000 1.040 293 R CB 2.343 32.598 30.300 -0.075 0.000 1.152 293 R HN 0.460 nan 8.270 nan 0.000 0.503 294 K N 1.426 121.687 120.400 -0.232 0.000 2.507 294 K HA 0.425 4.746 4.320 0.001 0.000 0.251 294 K C -1.394 174.940 176.600 -0.443 0.000 0.943 294 K CA -0.807 55.220 56.287 -0.433 0.000 0.794 294 K CB 2.034 34.250 32.500 -0.473 0.000 1.188 294 K HN 0.317 nan 8.250 nan 0.000 0.428 295 I N 2.040 122.269 120.570 -0.568 0.000 2.512 295 I HA 0.400 4.570 4.170 0.001 0.000 0.287 295 I C -1.608 174.274 176.117 -0.391 0.000 1.069 295 I CA -0.445 60.590 61.300 -0.442 0.000 1.056 295 I CB 1.030 38.672 38.000 -0.596 0.000 1.229 295 I HN 0.568 nan 8.210 nan 0.000 0.429 296 W N 6.063 127.290 121.300 -0.122 0.000 2.390 296 W HA 0.336 4.996 4.660 0.001 0.000 0.312 296 W C 0.091 176.568 176.519 -0.070 0.000 1.123 296 W CA -0.408 56.906 57.345 -0.052 0.000 1.202 296 W CB 1.633 31.059 29.460 -0.057 0.000 1.251 296 W HN 0.562 nan 8.180 nan 0.000 0.511 297 N N 2.929 121.757 118.700 0.213 0.000 2.499 297 N HA 0.077 4.817 4.740 0.001 0.000 0.281 297 N C -0.587 174.981 175.510 0.096 0.000 1.098 297 N CA 0.069 53.206 53.050 0.146 0.000 0.979 297 N CB 0.766 39.368 38.487 0.191 0.000 1.121 297 N HN 0.000 nan 8.380 nan 0.000 0.466 298 K N 4.873 125.319 120.400 0.077 0.000 2.250 298 K HA 0.222 4.543 4.320 0.001 0.000 0.280 298 K C -1.911 174.675 176.600 -0.024 0.000 1.098 298 K CA -1.883 54.415 56.287 0.019 0.000 0.916 298 K CB 1.127 33.649 32.500 0.038 0.000 1.209 298 K HN 0.543 nan 8.250 nan 0.000 0.461 299 P HA -0.108 nan 4.420 nan 0.000 0.220 299 P C 0.762 178.067 177.300 0.008 0.000 1.144 299 P CA 1.022 64.043 63.100 -0.133 0.000 0.800 299 P CB 0.269 31.666 31.700 -0.505 0.000 0.772 300 L N -2.295 118.936 121.223 0.014 0.000 2.554 300 L HA 0.182 4.523 4.340 0.001 0.000 0.225 300 L C 0.994 177.881 176.870 0.029 0.000 1.104 300 L CA -0.060 54.812 54.840 0.054 0.000 0.866 300 L CB -0.076 42.019 42.059 0.060 0.000 1.047 300 L HN -0.101 nan 8.230 nan 0.000 0.468 301 I N 0.504 121.088 120.570 0.023 0.000 2.315 301 I HA 0.106 4.276 4.170 0.001 0.000 0.291 301 I C 0.569 176.702 176.117 0.026 0.000 1.006 301 I CA -0.384 60.939 61.300 0.037 0.000 1.265 301 I CB 1.156 39.197 38.000 0.068 0.000 1.387 301 I HN 0.109 nan 8.210 nan 0.000 0.475 302 E N 4.053 124.258 120.200 0.009 0.000 2.435 302 E HA 0.040 4.391 4.350 0.001 0.000 0.256 302 E C 1.019 177.639 176.600 0.033 0.000 1.245 302 E CA -0.043 56.343 56.400 -0.023 0.000 0.989 302 E CB 0.561 30.244 29.700 -0.028 0.000 0.983 302 E HN 0.754 nan 8.360 nan 0.000 0.480 303 A N 0.865 123.676 122.820 -0.014 0.000 2.019 303 A HA -0.179 4.142 4.320 0.001 0.000 0.219 303 A C 2.201 179.926 177.584 0.236 0.000 1.164 303 A CA 2.078 54.178 52.037 0.106 0.000 0.644 303 A CB -1.061 17.960 19.000 0.036 0.000 0.805 303 A HN 0.732 nan 8.150 nan 0.000 0.449 304 T N -2.437 112.187 114.554 0.118 0.000 2.962 304 T HA 0.210 4.561 4.350 0.001 0.000 0.270 304 T C 1.172 175.922 174.700 0.084 0.000 1.088 304 T CA 0.867 63.019 62.100 0.087 0.000 1.127 304 T CB -0.532 68.363 68.868 0.045 0.000 0.883 304 T HN 0.455 nan 8.240 nan 0.000 0.493 305 G N 0.176 109.041 108.800 0.109 0.000 2.531 305 G HA2 0.485 4.446 3.960 0.001 0.000 0.281 305 G HA3 0.485 4.446 3.960 0.001 0.000 0.281 305 G C -0.772 174.155 174.900 0.045 0.000 1.382 305 G CA -0.985 44.156 45.100 0.068 0.000 1.045 305 G HN 0.431 nan 8.290 nan 0.000 0.533 306 Q N 0.592 120.378 119.800 -0.024 0.000 2.571 306 Q HA 0.194 4.534 4.340 0.001 0.000 0.222 306 Q C -0.495 175.438 176.000 -0.112 0.000 1.167 306 Q CA -0.435 55.286 55.803 -0.137 0.000 0.966 306 Q CB 0.534 29.198 28.738 -0.123 0.000 1.274 306 Q HN 0.722 nan 8.270 nan 0.000 0.552 307 Y N 0.162 120.409 120.300 -0.087 0.000 2.462 307 Y HA 0.330 4.881 4.550 0.001 0.000 0.293 307 Y C -0.285 175.510 175.900 -0.175 0.000 1.195 307 Y CA -0.389 57.645 58.100 -0.110 0.000 1.276 307 Y CB 0.096 38.499 38.460 -0.095 0.000 1.082 307 Y HN 0.241 nan 8.280 nan 0.000 0.514 308 L N 2.067 123.109 121.223 -0.302 0.000 2.319 308 L HA 0.628 4.968 4.340 0.001 0.000 0.267 308 L C -0.545 176.283 176.870 -0.069 0.000 1.011 308 L CA -1.313 53.356 54.840 -0.286 0.000 0.818 308 L CB 2.260 43.992 42.059 -0.545 0.000 1.316 308 L HN 0.307 nan 8.230 nan 0.000 0.432 309 M N 2.758 122.352 119.600 -0.010 0.000 2.355 309 M HA 0.194 4.675 4.480 0.001 0.000 0.232 309 M C -1.815 174.593 176.300 0.181 0.000 0.988 309 M CA -0.625 54.735 55.300 0.099 0.000 0.931 309 M CB 1.362 34.001 32.600 0.064 0.000 2.294 309 M HN 0.645 nan 8.290 nan 0.000 0.459 310 D N 3.343 123.857 120.400 0.190 0.000 2.433 310 D HA 0.117 4.757 4.640 0.001 0.000 0.255 310 D C 0.894 177.360 176.300 0.276 0.000 1.226 310 D CA 0.041 54.148 54.000 0.179 0.000 1.015 310 D CB 0.412 41.302 40.800 0.150 0.000 1.091 310 D HN 0.733 nan 8.370 nan 0.000 0.527 311 E N 0.124 120.491 120.200 0.279 0.000 2.118 311 E HA -0.291 4.059 4.350 0.001 0.000 0.195 311 E C 1.018 177.704 176.600 0.142 0.000 0.992 311 E CA 1.236 57.806 56.400 0.284 0.000 0.804 311 E CB -0.648 29.186 29.700 0.224 0.000 0.741 311 E HN 0.402 nan 8.360 nan 0.000 0.458 312 N N 0.484 119.255 118.700 0.119 0.000 2.381 312 N HA 0.004 4.744 4.740 0.001 0.000 0.182 312 N C 1.203 176.741 175.510 0.047 0.000 1.025 312 N CA 1.634 54.728 53.050 0.074 0.000 0.888 312 N CB 0.303 38.836 38.487 0.077 0.000 0.965 312 N HN 0.485 nan 8.380 nan 0.000 0.438 313 G N -0.431 108.405 108.800 0.059 0.000 2.184 313 G HA2 -0.225 3.735 3.960 0.001 0.000 0.206 313 G HA3 -0.225 3.735 3.960 0.001 0.000 0.206 313 G C -0.462 174.433 174.900 -0.009 0.000 0.995 313 G CA -0.427 44.680 45.100 0.012 0.000 0.651 313 G HN 0.336 nan 8.290 nan 0.000 0.511 314 E N 1.283 121.491 120.200 0.013 0.000 2.360 314 E HA 0.385 4.736 4.350 0.001 0.000 0.269 314 E C 0.181 176.670 176.600 -0.186 0.000 1.022 314 E CA 0.156 56.485 56.400 -0.117 0.000 0.887 314 E CB 0.823 30.451 29.700 -0.119 0.000 0.990 314 E HN 0.300 nan 8.360 nan 0.000 0.426 315 K N 2.411 122.606 120.400 -0.341 0.000 2.098 315 K HA 0.412 4.732 4.320 0.001 0.000 0.258 315 K C -0.880 175.377 176.600 -0.571 0.000 0.973 315 K CA -0.520 55.599 56.287 -0.279 0.000 0.898 315 K CB 0.984 33.375 32.500 -0.182 0.000 1.057 315 K HN 0.406 nan 8.250 nan 0.000 0.447 316 Y N -0.193 119.992 120.300 -0.192 0.000 2.545 316 Y HA 0.106 4.656 4.550 0.001 0.000 0.348 316 Y C 0.882 176.583 175.900 -0.331 0.000 1.002 316 Y CA -0.814 57.160 58.100 -0.210 0.000 1.039 316 Y CB 1.621 39.972 38.460 -0.181 0.000 1.271 316 Y HN 0.607 nan 8.280 nan 0.000 0.467 317 D N 0.423 120.752 120.400 -0.118 0.000 2.224 317 D HA -0.027 4.614 4.640 0.001 0.000 0.205 317 D C 0.249 176.295 176.300 -0.423 0.000 0.965 317 D CA 1.441 55.319 54.000 -0.203 0.000 0.852 317 D CB 0.281 41.037 40.800 -0.073 0.000 0.947 317 D HN 0.479 nan 8.370 nan 0.000 0.494 318 S N -2.159 113.280 115.700 -0.434 0.000 2.660 318 S HA 0.087 4.557 4.470 0.001 0.000 0.264 318 S C -0.387 174.095 174.600 -0.198 0.000 1.131 318 S CA -0.958 56.942 58.200 -0.500 0.000 0.846 318 S CB -0.257 62.956 63.200 0.021 0.000 1.151 318 S HN 0.100 nan 8.310 nan 0.000 0.486 319 W N 1.509 122.925 121.300 0.194 0.000 2.402 319 W HA -0.001 4.659 4.660 0.001 0.000 0.286 319 W C 1.725 178.430 176.519 0.310 0.000 1.221 319 W CA 1.320 58.822 57.345 0.262 0.000 1.257 319 W CB -0.318 29.401 29.460 0.431 0.000 1.120 319 W HN 0.716 nan 8.180 nan 0.000 0.551 320 D N 0.563 121.238 120.400 0.458 0.000 2.078 320 D HA -0.196 4.445 4.640 0.001 0.000 0.193 320 D C 1.749 178.200 176.300 0.250 0.000 0.990 320 D CA 1.345 55.552 54.000 0.345 0.000 0.827 320 D CB -0.846 40.099 40.800 0.242 0.000 0.975 320 D HN 0.029 nan 8.370 nan 0.000 0.451 321 K N 0.224 120.727 120.400 0.171 0.000 2.044 321 K HA -0.215 4.106 4.320 0.001 0.000 0.210 321 K C 2.221 178.888 176.600 0.112 0.000 1.049 321 K CA 1.065 57.428 56.287 0.126 0.000 0.927 321 K CB -0.763 31.799 32.500 0.103 0.000 0.713 321 K HN 0.246 nan 8.250 nan 0.000 0.443 322 Y N -0.760 119.487 120.300 -0.089 0.000 2.163 322 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 322 Y C 1.117 176.834 175.900 -0.305 0.000 1.136 322 Y CA 1.439 59.292 58.100 -0.411 0.000 1.147 322 Y CB -0.138 37.805 38.460 -0.861 0.000 0.987 322 Y HN -0.005 nan 8.280 nan 0.000 0.509 323 F N 1.022 120.973 119.950 0.001 0.000 2.716 323 F HA 0.081 4.609 4.527 0.001 0.000 0.301 323 F C 1.912 177.660 175.800 -0.087 0.000 1.210 323 F CA 0.759 58.712 58.000 -0.078 0.000 1.422 323 F CB -0.416 38.675 39.000 0.152 0.000 1.073 323 F HN 0.312 nan 8.300 nan 0.000 0.525 324 E N -0.817 119.397 120.200 0.023 0.000 2.367 324 E HA -0.013 4.337 4.350 0.001 0.000 0.204 324 E C 2.141 178.714 176.600 -0.045 0.000 0.840 324 E CA 0.226 56.642 56.400 0.027 0.000 1.051 324 E CB 0.321 30.056 29.700 0.057 0.000 1.051 324 E HN 0.154 nan 8.360 nan 0.000 0.509 325 M N 0.311 119.845 119.600 -0.111 0.000 2.236 325 M HA 0.048 4.528 4.480 0.001 0.000 0.266 325 M C 0.757 176.938 176.300 -0.198 0.000 1.070 325 M CA 1.094 56.332 55.300 -0.104 0.000 1.137 325 M CB -0.163 32.432 32.600 -0.008 0.000 1.378 325 M HN -0.183 nan 8.290 nan 0.000 0.426 326 K N 0.481 120.625 120.400 -0.426 0.000 2.800 326 K HA 0.325 4.645 4.320 0.001 0.000 0.185 326 K C -2.510 173.943 176.600 -0.245 0.000 1.082 326 K CA -1.759 54.277 56.287 -0.418 0.000 0.978 326 K CB 0.682 32.721 32.500 -0.769 0.000 1.364 326 K HN -0.078 nan 8.250 nan 0.000 0.592 327 P HA -0.034 nan 4.420 nan 0.000 0.266 327 P C 0.675 177.965 177.300 -0.018 0.000 1.193 327 P CA 0.241 63.336 63.100 -0.009 0.000 0.770 327 P CB 0.633 32.327 31.700 -0.010 0.000 0.836 328 I N 0.001 120.546 120.570 -0.042 0.000 2.113 328 I HA -0.142 4.028 4.170 0.001 0.000 0.238 328 I C 1.142 177.200 176.117 -0.099 0.000 1.070 328 I CA 1.612 62.823 61.300 -0.149 0.000 1.332 328 I CB -0.358 37.427 38.000 -0.359 0.000 1.044 328 I HN 0.394 nan 8.210 nan 0.000 0.402 329 E N 0.339 120.515 120.200 -0.041 0.000 2.235 329 E HA 0.360 4.710 4.350 0.001 0.000 0.265 329 E C -0.700 175.963 176.600 0.105 0.000 0.940 329 E CA -0.440 55.974 56.400 0.023 0.000 0.819 329 E CB 2.005 31.720 29.700 0.025 0.000 1.206 329 E HN 0.163 nan 8.360 nan 0.000 0.409 330 T N -0.109 114.528 114.554 0.138 0.000 3.008 330 T HA 0.502 4.852 4.350 0.001 0.000 0.328 330 T C -1.163 173.672 174.700 0.225 0.000 1.020 330 T CA -0.873 61.307 62.100 0.133 0.000 1.043 330 T CB -0.095 68.804 68.868 0.051 0.000 1.010 330 T HN 0.456 nan 8.240 nan 0.000 0.466 331 Y N 2.846 123.139 120.300 -0.012 0.000 2.470 331 Y HA 0.674 5.225 4.550 0.001 0.000 0.341 331 Y C -0.539 175.363 175.900 0.003 0.000 1.021 331 Y CA -2.557 55.540 58.100 -0.004 0.000 1.025 331 Y CB 0.863 39.319 38.460 -0.006 0.000 1.266 331 Y HN 0.841 nan 8.280 nan 0.000 0.448 332 L N 1.729 122.946 121.223 -0.009 0.000 2.485 332 L HA 0.566 4.907 4.340 0.001 0.000 0.275 332 L C 0.277 177.082 176.870 -0.107 0.000 1.207 332 L CA 0.632 55.432 54.840 -0.067 0.000 0.855 332 L CB 1.109 43.175 42.059 0.013 0.000 1.114 332 L HN 1.018 nan 8.230 nan 0.000 0.485 333 T N -0.927 113.554 114.554 -0.121 0.000 3.130 333 T HA 0.453 4.803 4.350 0.001 0.000 0.288 333 T C 0.565 175.266 174.700 0.001 0.000 0.936 333 T CA 0.186 62.232 62.100 -0.089 0.000 0.897 333 T CB 0.199 68.960 68.868 -0.178 0.000 1.178 333 T HN 0.886 nan 8.240 nan 0.000 0.543 334 A N 1.368 124.202 122.820 0.023 0.000 2.445 334 A HA 0.601 4.921 4.320 0.001 0.000 0.242 334 A C -0.765 176.922 177.584 0.172 0.000 1.075 334 A CA -0.087 51.990 52.037 0.067 0.000 0.777 334 A CB 0.049 19.071 19.000 0.036 0.000 1.013 334 A HN 0.615 nan 8.150 nan 0.000 0.493 335 Y N 1.554 121.852 120.300 -0.002 0.000 2.442 335 Y HA 0.503 5.054 4.550 0.001 0.000 0.330 335 Y C -2.484 173.428 175.900 0.020 0.000 1.100 335 Y CA -2.040 56.062 58.100 0.003 0.000 1.034 335 Y CB 1.529 39.979 38.460 -0.016 0.000 1.285 335 Y HN 0.634 nan 8.280 nan 0.000 0.440 336 P HA 0.260 nan 4.420 nan 0.000 0.268 336 P C -1.195 175.952 177.300 -0.255 0.000 1.205 336 P CA -0.068 62.910 63.100 -0.204 0.000 0.771 336 P CB 0.593 32.269 31.700 -0.041 0.000 0.858 337 T N -0.606 113.954 114.554 0.011 0.000 2.963 337 T HA 0.449 4.800 4.350 0.001 0.000 0.328 337 T C -0.356 174.456 174.700 0.186 0.000 1.048 337 T CA -0.623 61.458 62.100 -0.030 0.000 1.033 337 T CB -0.448 68.440 68.868 0.033 0.000 1.010 337 T HN 0.223 nan 8.240 nan 0.000 0.469 338 F N 2.595 122.527 119.950 -0.031 0.000 2.660 338 F HA 0.549 5.077 4.527 0.001 0.000 0.342 338 F C 1.519 177.316 175.800 -0.006 0.000 1.195 338 F CA -1.402 56.585 58.000 -0.022 0.000 1.300 338 F CB -0.300 38.684 39.000 -0.027 0.000 1.616 338 F HN 0.753 nan 8.300 nan 0.000 0.592 339 A N 0.000 122.897 122.820 0.128 0.000 2.254 339 A HA 0.000 4.320 4.320 0.001 0.000 0.244 339 A CA 0.000 52.078 52.037 0.069 0.000 0.836 339 A CB 0.000 19.030 19.000 0.049 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486