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 1q87_1_A DATA FIRST_RESID 147 DATA SEQUENCE SMCIGNSTPN EQETFRAKVD EIWFRLTQKT DGTVMRDFLI EKAAEYFKQP DATA SEQUENCE EQPKQNAIEV ISAIMAPQEE QTKSKADLYK FLAMFGPYET IMLKIASLLL DATA SEQUENCE ISNNKGHWLT FDPQXXXXXX XXXDSISGWF DQNEPNCLIL KTPTGIRKIW DATA SEQUENCE NKPLIEATGQ YLMDENGEKY DSWDKYFEMK PIXXXXXAYP TFAPMHHHH 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.603 174.600 0.004 0.000 1.055 147 S CA 0.000 58.200 58.200 0.000 0.000 1.107 147 S CB 0.000 63.202 63.200 0.002 0.000 0.593 148 M N 4.611 124.199 119.600 -0.021 0.000 2.327 148 M HA 0.339 4.820 4.480 0.001 0.000 0.353 148 M C -0.545 175.723 176.300 -0.053 0.000 1.539 148 M CA 0.822 56.112 55.300 -0.016 0.000 1.039 148 M CB -0.313 32.250 32.600 -0.062 0.000 1.967 148 M HN 0.777 nan 8.290 nan 0.000 0.459 149 C N 6.460 125.825 119.300 0.108 0.000 3.239 149 C HA 0.594 5.054 4.460 0.001 0.000 0.329 149 C C -0.425 174.753 174.990 0.313 0.000 1.252 149 C CA -1.090 58.056 59.018 0.213 0.000 1.323 149 C CB 1.227 29.044 27.740 0.128 0.000 1.663 149 C HN 0.982 nan 8.230 nan 0.000 0.487 150 I N 2.817 123.603 120.570 0.359 0.000 2.720 150 I HA 0.711 4.881 4.170 0.001 0.000 0.287 150 I C 0.585 176.781 176.117 0.131 0.000 1.090 150 I CA 0.393 61.795 61.300 0.170 0.000 1.384 150 I CB 0.466 38.410 38.000 -0.093 0.000 1.420 150 I HN 0.723 nan 8.210 nan 0.000 0.575 151 G N 2.271 111.170 108.800 0.164 0.000 2.705 151 G HA2 0.247 4.207 3.960 0.001 0.000 0.299 151 G HA3 0.247 4.207 3.960 0.001 0.000 0.299 151 G C -0.046 174.736 174.900 -0.196 0.000 1.315 151 G CA -0.950 44.188 45.100 0.064 0.000 1.045 151 G HN 1.039 nan 8.290 nan 0.000 0.517 152 N N -1.610 116.788 118.700 -0.503 0.000 2.710 152 N HA -0.203 4.538 4.740 0.001 0.000 0.249 152 N C -0.428 174.893 175.510 -0.314 0.000 1.059 152 N CA 0.535 53.195 53.050 -0.650 0.000 0.720 152 N CB -0.513 37.260 38.487 -1.191 0.000 0.983 152 N HN 0.364 nan 8.380 nan 0.000 0.544 153 S N -0.429 115.158 115.700 -0.188 0.000 2.536 153 S HA 0.381 4.851 4.470 0.001 0.000 0.287 153 S C 0.196 174.756 174.600 -0.066 0.000 1.101 153 S CA -0.687 57.451 58.200 -0.103 0.000 0.950 153 S CB 1.952 65.116 63.200 -0.060 0.000 1.056 153 S HN 0.301 nan 8.310 nan 0.000 0.481 154 T N 0.508 115.033 114.554 -0.048 0.000 2.813 154 T HA 0.282 4.632 4.350 0.001 0.000 0.297 154 T C -2.057 172.644 174.700 0.002 0.000 1.036 154 T CA -1.295 60.789 62.100 -0.028 0.000 1.044 154 T CB 0.075 68.929 68.868 -0.023 0.000 0.993 154 T HN 0.160 nan 8.240 nan 0.000 0.535 155 P HA -0.119 nan 4.420 nan 0.000 0.214 155 P C 1.354 178.678 177.300 0.040 0.000 1.163 155 P CA 1.452 64.567 63.100 0.026 0.000 0.889 155 P CB -0.148 31.562 31.700 0.016 0.000 0.790 156 N N -0.692 118.026 118.700 0.031 0.000 2.104 156 N HA -0.184 4.556 4.740 0.001 0.000 0.190 156 N C 1.683 177.227 175.510 0.058 0.000 1.024 156 N CA 0.981 54.054 53.050 0.039 0.000 0.853 156 N CB -0.342 38.161 38.487 0.026 0.000 1.008 156 N HN 0.316 nan 8.380 nan 0.000 0.424 157 E N 0.854 121.084 120.200 0.050 0.000 2.153 157 E HA -0.202 4.149 4.350 0.001 0.000 0.194 157 E C 1.945 178.620 176.600 0.125 0.000 0.988 157 E CA 0.830 57.271 56.400 0.068 0.000 0.811 157 E CB -0.003 29.713 29.700 0.027 0.000 0.746 157 E HN 0.424 nan 8.360 nan 0.000 0.466 158 Q N 0.299 120.170 119.800 0.119 0.000 2.046 158 Q HA -0.166 4.175 4.340 0.001 0.000 0.200 158 Q C 2.036 178.172 176.000 0.227 0.000 0.975 158 Q CA 0.977 56.894 55.803 0.189 0.000 0.836 158 Q CB 0.151 28.976 28.738 0.146 0.000 0.896 158 Q HN 0.122 nan 8.270 nan 0.000 0.428 159 E N -0.206 120.081 120.200 0.146 0.000 2.107 159 E HA -0.094 4.256 4.350 0.001 0.000 0.191 159 E C 2.079 178.747 176.600 0.114 0.000 0.982 159 E CA 1.150 57.622 56.400 0.119 0.000 0.809 159 E CB -0.355 29.391 29.700 0.077 0.000 0.756 159 E HN 0.287 nan 8.360 nan 0.000 0.459 160 T N 1.216 115.840 114.554 0.118 0.000 2.684 160 T HA -0.161 4.189 4.350 0.001 0.000 0.267 160 T C 1.652 176.431 174.700 0.131 0.000 1.036 160 T CA 1.350 63.515 62.100 0.109 0.000 1.148 160 T CB -0.487 68.446 68.868 0.108 0.000 0.863 160 T HN 0.217 nan 8.240 nan 0.000 0.436 161 F N 1.652 121.629 119.950 0.045 0.000 2.216 161 F HA -0.009 4.519 4.527 0.001 0.000 0.300 161 F C 2.552 178.387 175.800 0.058 0.000 1.085 161 F CA 1.107 59.121 58.000 0.024 0.000 1.326 161 F CB -0.069 38.914 39.000 -0.028 0.000 1.027 161 F HN -0.093 nan 8.300 nan 0.000 0.497 162 R N 0.258 120.764 120.500 0.010 0.000 2.092 162 R HA -0.092 4.249 4.340 0.001 0.000 0.231 162 R C 2.406 178.675 176.300 -0.052 0.000 1.119 162 R CA 1.098 57.207 56.100 0.015 0.000 0.970 162 R CB -0.545 29.859 30.300 0.174 0.000 0.864 162 R HN 0.383 nan 8.270 nan 0.000 0.440 163 A N 1.209 124.021 122.820 -0.013 0.000 1.902 163 A HA -0.149 4.172 4.320 0.001 0.000 0.217 163 A C 1.961 179.534 177.584 -0.019 0.000 1.181 163 A CA 1.203 53.241 52.037 0.001 0.000 0.623 163 A CB -0.300 18.716 19.000 0.026 0.000 0.818 163 A HN 0.107 nan 8.150 nan 0.000 0.443 164 K N -0.167 120.192 120.400 -0.069 0.000 2.026 164 K HA -0.064 4.256 4.320 0.001 0.000 0.208 164 K C 2.033 178.587 176.600 -0.077 0.000 1.048 164 K CA 1.387 57.644 56.287 -0.050 0.000 0.929 164 K CB -0.847 31.626 32.500 -0.046 0.000 0.713 164 K HN 0.334 nan 8.250 nan 0.000 0.439 165 V N 2.244 122.011 119.914 -0.246 0.000 2.332 165 V HA -0.272 3.848 4.120 0.001 0.000 0.248 165 V C 1.908 178.047 176.094 0.076 0.000 1.055 165 V CA 2.008 64.232 62.300 -0.127 0.000 1.038 165 V CB -0.442 31.265 31.823 -0.193 0.000 0.651 165 V HN 0.272 nan 8.190 nan 0.000 0.450 166 D N -0.285 120.150 120.400 0.060 0.000 2.092 166 D HA -0.218 4.422 4.640 0.001 0.000 0.193 166 D C 2.165 178.579 176.300 0.191 0.000 0.994 166 D CA 1.750 55.830 54.000 0.132 0.000 0.828 166 D CB -0.298 40.537 40.800 0.060 0.000 0.963 166 D HN 0.638 nan 8.370 nan 0.000 0.450 167 E N 0.611 120.886 120.200 0.125 0.000 2.049 167 E HA -0.199 4.151 4.350 0.001 0.000 0.198 167 E C 2.357 179.028 176.600 0.120 0.000 1.007 167 E CA 1.025 57.511 56.400 0.143 0.000 0.809 167 E CB -0.206 29.557 29.700 0.105 0.000 0.749 167 E HN 0.266 nan 8.360 nan 0.000 0.450 168 I N 0.467 121.080 120.570 0.072 0.000 2.394 168 I HA -0.222 3.949 4.170 0.001 0.000 0.251 168 I C 2.450 178.544 176.117 -0.038 0.000 1.136 168 I CA 0.845 62.105 61.300 -0.065 0.000 1.425 168 I CB -0.543 37.471 38.000 0.023 0.000 1.079 168 I HN 0.458 nan 8.210 nan 0.000 0.425 169 W N 1.701 122.992 121.300 -0.014 0.000 2.358 169 W HA -0.294 4.366 4.660 0.001 0.000 0.303 169 W C 2.390 178.936 176.519 0.045 0.000 1.208 169 W CA 1.265 58.620 57.345 0.017 0.000 1.274 169 W CB -0.404 29.098 29.460 0.069 0.000 1.138 169 W HN 0.128 nan 8.180 nan 0.000 0.515 170 F N 2.112 122.022 119.950 -0.067 0.000 2.102 170 F HA -0.139 4.388 4.527 0.000 0.000 0.298 170 F C 2.524 178.192 175.800 -0.220 0.000 1.105 170 F CA 2.149 60.068 58.000 -0.134 0.000 1.239 170 F CB -0.744 38.256 39.000 0.001 0.000 0.991 170 F HN -0.221 nan 8.300 nan 0.000 0.474 171 R N -0.084 120.239 120.500 -0.295 0.000 2.152 171 R HA -0.085 4.255 4.340 0.001 0.000 0.232 171 R C 2.142 178.145 176.300 -0.496 0.000 1.117 171 R CA 1.413 57.254 56.100 -0.432 0.000 0.981 171 R CB -0.397 29.683 30.300 -0.366 0.000 0.870 171 R HN 0.365 nan 8.270 nan 0.000 0.451 172 L N -0.452 120.455 121.223 -0.527 0.000 2.307 172 L HA 0.018 4.359 4.340 0.001 0.000 0.211 172 L C 1.860 178.443 176.870 -0.479 0.000 1.099 172 L CA 1.234 55.747 54.840 -0.546 0.000 0.816 172 L CB 0.015 41.735 42.059 -0.566 0.000 0.952 172 L HN 0.328 nan 8.230 nan 0.000 0.455 173 T N -6.099 108.115 114.554 -0.566 0.000 3.004 173 T HA 0.103 4.454 4.350 0.001 0.000 0.266 173 T C 0.669 175.172 174.700 -0.329 0.000 0.986 173 T CA -0.247 61.597 62.100 -0.427 0.000 0.902 173 T CB 0.485 68.831 68.868 -0.869 0.000 1.118 173 T HN 0.066 nan 8.240 nan 0.000 0.522 174 Q N 0.410 119.924 119.800 -0.476 0.000 2.435 174 Q HA -0.169 4.171 4.340 0.001 0.000 0.286 174 Q C -0.339 175.609 176.000 -0.087 0.000 1.229 174 Q CA 1.257 56.732 55.803 -0.546 0.000 0.884 174 Q CB -1.898 26.637 28.738 -0.338 0.000 1.245 174 Q HN 0.775 nan 8.270 nan 0.000 0.488 175 K N -1.074 119.389 120.400 0.106 0.000 2.553 175 K HA 0.348 4.668 4.320 0.001 0.000 0.250 175 K C 0.843 177.729 176.600 0.478 0.000 0.953 175 K CA 0.177 56.627 56.287 0.271 0.000 0.800 175 K CB 0.981 33.558 32.500 0.128 0.000 1.243 175 K HN 0.075 nan 8.250 nan 0.000 0.435 176 T N 0.059 114.838 114.554 0.374 0.000 2.929 176 T HA -0.080 4.270 4.350 0.001 0.000 0.271 176 T C 0.642 175.554 174.700 0.353 0.000 1.085 176 T CA 1.526 63.796 62.100 0.282 0.000 1.125 176 T CB -0.160 68.738 68.868 0.050 0.000 0.874 176 T HN 0.737 nan 8.240 nan 0.000 0.494 177 D N -1.053 119.580 120.400 0.388 0.000 4.378 177 D HA 0.480 5.121 4.640 0.001 0.000 0.318 177 D C 0.582 177.091 176.300 0.349 0.000 1.651 177 D CA 0.562 54.703 54.000 0.234 0.000 0.976 177 D CB 0.292 41.126 40.800 0.056 0.000 1.451 177 D HN 0.401 nan 8.370 nan 0.000 0.665 178 G N -0.850 108.043 108.800 0.155 0.000 2.562 178 G HA2 0.175 4.135 3.960 0.001 0.000 0.250 178 G HA3 0.175 4.135 3.960 0.001 0.000 0.250 178 G C 0.006 175.033 174.900 0.212 0.000 1.269 178 G CA 0.645 45.843 45.100 0.162 0.000 0.919 178 G HN 1.343 nan 8.290 nan 0.000 0.574 179 T N -3.276 111.415 114.554 0.228 0.000 2.812 179 T HA 0.924 5.274 4.350 0.001 0.000 0.294 179 T C -0.191 174.646 174.700 0.228 0.000 1.159 179 T CA 0.459 62.712 62.100 0.255 0.000 1.008 179 T CB 1.635 70.578 68.868 0.124 0.000 1.289 179 T HN 2.428 nan 8.240 nan 0.000 0.514 180 V N -1.551 118.496 119.914 0.223 0.000 3.147 180 V HA 0.697 4.818 4.120 0.001 0.000 0.306 180 V C -0.304 175.845 176.094 0.092 0.000 1.209 180 V CA -1.493 60.855 62.300 0.081 0.000 1.023 180 V CB 1.821 33.694 31.823 0.082 0.000 1.059 180 V HN 1.017 nan 8.190 nan 0.000 0.435 181 M N 1.935 121.550 119.600 0.026 0.000 2.252 181 M HA 0.273 4.753 4.480 0.001 0.000 0.329 181 M C 1.492 177.862 176.300 0.116 0.000 1.101 181 M CA 0.508 55.843 55.300 0.058 0.000 1.117 181 M CB -0.191 32.428 32.600 0.032 0.000 1.563 181 M HN 1.017 nan 8.290 nan 0.000 0.445 182 R N 1.413 121.964 120.500 0.085 0.000 2.094 182 R HA -0.206 4.135 4.340 0.001 0.000 0.239 182 R C 1.019 177.357 176.300 0.065 0.000 1.137 182 R CA 2.214 58.359 56.100 0.075 0.000 0.943 182 R CB 0.033 30.361 30.300 0.048 0.000 0.850 182 R HN 0.643 nan 8.270 nan 0.000 0.433 183 D N -0.353 120.084 120.400 0.061 0.000 2.144 183 D HA -0.182 4.458 4.640 0.001 0.000 0.199 183 D C 1.543 177.872 176.300 0.048 0.000 0.984 183 D CA 1.031 55.054 54.000 0.039 0.000 0.834 183 D CB -0.312 40.510 40.800 0.037 0.000 0.955 183 D HN 0.236 nan 8.370 nan 0.000 0.465 184 F N 0.921 120.837 119.950 -0.057 0.000 2.134 184 F HA -0.153 4.374 4.527 0.000 0.000 0.299 184 F C 2.048 177.779 175.800 -0.116 0.000 1.097 184 F CA 0.797 58.746 58.000 -0.085 0.000 1.264 184 F CB -0.153 38.797 39.000 -0.084 0.000 1.001 184 F HN -0.078 nan 8.300 nan 0.000 0.479 185 L N 0.584 121.834 121.223 0.045 0.000 2.027 185 L HA -0.137 4.203 4.340 0.001 0.000 0.206 185 L C 2.180 178.939 176.870 -0.185 0.000 1.074 185 L CA 1.795 56.590 54.840 -0.076 0.000 0.745 185 L CB -0.767 41.345 42.059 0.088 0.000 0.898 185 L HN 0.230 nan 8.230 nan 0.000 0.433 186 I N -0.643 119.851 120.570 -0.127 0.000 2.286 186 I HA -0.254 3.916 4.170 0.001 0.000 0.248 186 I C 2.560 178.563 176.117 -0.190 0.000 1.115 186 I CA 1.360 62.568 61.300 -0.153 0.000 1.392 186 I CB -0.454 37.484 38.000 -0.104 0.000 1.065 186 I HN 0.438 nan 8.210 nan 0.000 0.418 187 E N 1.125 121.198 120.200 -0.212 0.000 2.047 187 E HA -0.212 4.138 4.350 0.001 0.000 0.191 187 E C 2.156 178.570 176.600 -0.310 0.000 0.987 187 E CA 1.136 57.398 56.400 -0.230 0.000 0.799 187 E CB 0.170 29.735 29.700 -0.225 0.000 0.752 187 E HN 0.275 nan 8.360 nan 0.000 0.449 188 K N 0.337 120.456 120.400 -0.468 0.000 2.057 188 K HA -0.083 4.237 4.320 0.001 0.000 0.207 188 K C 2.018 178.357 176.600 -0.436 0.000 1.049 188 K CA 1.079 57.070 56.287 -0.493 0.000 0.931 188 K CB -0.655 31.444 32.500 -0.667 0.000 0.714 188 K HN 0.120 nan 8.250 nan 0.000 0.440 189 A N 1.492 124.039 122.820 -0.455 0.000 1.902 189 A HA -0.081 4.239 4.320 0.001 0.000 0.217 189 A C 2.434 179.767 177.584 -0.419 0.000 1.181 189 A CA 2.083 53.745 52.037 -0.624 0.000 0.623 189 A CB -0.640 18.109 19.000 -0.420 0.000 0.818 189 A HN 0.293 nan 8.150 nan 0.000 0.443 190 A N -0.058 122.639 122.820 -0.205 0.000 1.865 190 A HA -0.222 4.099 4.320 0.001 0.000 0.217 190 A C 1.895 179.449 177.584 -0.050 0.000 1.191 190 A CA 1.827 53.823 52.037 -0.068 0.000 0.623 190 A CB -0.718 18.241 19.000 -0.069 0.000 0.826 190 A HN 0.612 nan 8.150 nan 0.000 0.444 191 E N -2.003 118.135 120.200 -0.102 0.000 2.097 191 E HA -0.246 4.104 4.350 0.001 0.000 0.196 191 E C 1.822 178.416 176.600 -0.011 0.000 1.000 191 E CA 1.779 58.140 56.400 -0.065 0.000 0.804 191 E CB -0.274 29.366 29.700 -0.101 0.000 0.740 191 E HN 0.807 nan 8.360 nan 0.000 0.454 192 Y N -1.119 119.040 120.300 -0.236 0.000 2.490 192 Y HA -0.051 4.500 4.550 0.000 0.000 0.285 192 Y C 1.211 177.164 175.900 0.088 0.000 1.117 192 Y CA 0.721 58.701 58.100 -0.200 0.000 1.262 192 Y CB 0.366 38.558 38.460 -0.446 0.000 1.043 192 Y HN -0.033 nan 8.280 nan 0.000 0.553 193 F N 0.610 120.683 119.950 0.205 0.000 2.678 193 F HA 0.174 4.701 4.527 0.001 0.000 0.291 193 F C 1.116 176.987 175.800 0.118 0.000 1.123 193 F CA -0.395 57.740 58.000 0.226 0.000 1.395 193 F CB -0.777 38.400 39.000 0.295 0.000 1.121 193 F HN -0.117 nan 8.300 nan 0.000 0.592 194 K N 1.187 121.726 120.400 0.232 0.000 2.188 194 K HA 0.095 4.415 4.320 0.001 0.000 0.246 194 K C 0.148 176.796 176.600 0.079 0.000 1.026 194 K CA -0.363 55.998 56.287 0.124 0.000 0.871 194 K CB 0.357 32.897 32.500 0.066 0.000 1.042 194 K HN 0.024 nan 8.250 nan 0.000 0.509 195 Q N -0.053 119.772 119.800 0.043 0.000 2.260 195 Q HA 0.112 4.453 4.340 0.001 0.000 0.238 195 Q C -1.843 174.163 176.000 0.010 0.000 0.948 195 Q CA -1.961 53.853 55.803 0.018 0.000 0.895 195 Q CB 0.961 29.703 28.738 0.006 0.000 1.218 195 Q HN 0.468 nan 8.270 nan 0.000 0.470 196 P HA -0.186 nan 4.420 nan 0.000 0.216 196 P C 0.057 177.356 177.300 -0.002 0.000 1.150 196 P CA 1.464 64.563 63.100 -0.003 0.000 0.837 196 P CB 0.324 32.020 31.700 -0.006 0.000 0.786 197 E N -1.326 118.873 120.200 -0.002 0.000 2.444 197 E HA 0.059 4.410 4.350 0.001 0.000 0.191 197 E C 0.566 177.166 176.600 -0.001 0.000 1.041 197 E CA -0.073 56.325 56.400 -0.003 0.000 0.883 197 E CB -0.660 29.038 29.700 -0.003 0.000 1.024 197 E HN 0.321 nan 8.360 nan 0.000 0.470 198 Q N 1.954 121.755 119.800 0.002 0.000 2.279 198 Q HA 0.234 4.575 4.340 0.001 0.000 0.256 198 Q C -2.340 173.661 176.000 0.001 0.000 0.937 198 Q CA -2.633 53.172 55.803 0.003 0.000 0.933 198 Q CB 0.859 29.604 28.738 0.011 0.000 1.189 198 Q HN -0.069 nan 8.270 nan 0.000 0.417 199 P HA -0.033 nan 4.420 nan 0.000 0.268 199 P C -0.283 177.013 177.300 -0.007 0.000 1.204 199 P CA 0.092 63.188 63.100 -0.006 0.000 0.768 199 P CB 0.721 32.417 31.700 -0.007 0.000 0.842 200 K N 2.652 123.044 120.400 -0.013 0.000 2.103 200 K HA -0.252 4.068 4.320 0.001 0.000 0.207 200 K C 1.729 178.316 176.600 -0.021 0.000 1.048 200 K CA 1.410 57.686 56.287 -0.019 0.000 0.930 200 K CB -0.091 32.392 32.500 -0.029 0.000 0.716 200 K HN 0.325 nan 8.250 nan 0.000 0.444 201 Q N 0.832 120.621 119.800 -0.019 0.000 2.124 201 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 201 Q C 1.844 177.834 176.000 -0.016 0.000 0.977 201 Q CA 1.382 57.173 55.803 -0.020 0.000 0.850 201 Q CB -0.462 28.266 28.738 -0.016 0.000 0.901 201 Q HN 0.512 nan 8.270 nan 0.000 0.429 202 N N -0.033 118.660 118.700 -0.012 0.000 2.084 202 N HA -0.154 4.586 4.740 0.001 0.000 0.190 202 N C 1.651 177.157 175.510 -0.007 0.000 1.030 202 N CA 1.480 54.524 53.050 -0.010 0.000 0.849 202 N CB 0.087 38.570 38.487 -0.007 0.000 1.012 202 N HN 0.166 nan 8.380 nan 0.000 0.423 203 A N 1.458 124.278 122.820 0.001 0.000 1.940 203 A HA -0.084 4.236 4.320 0.001 0.000 0.219 203 A C 2.328 179.911 177.584 -0.000 0.000 1.176 203 A CA 0.893 52.941 52.037 0.017 0.000 0.631 203 A CB -0.594 18.428 19.000 0.036 0.000 0.814 203 A HN 0.402 nan 8.150 nan 0.000 0.446 204 I N -0.401 120.156 120.570 -0.021 0.000 2.252 204 I HA -0.234 3.936 4.170 0.001 0.000 0.245 204 I C 2.467 178.561 176.117 -0.038 0.000 1.102 204 I CA 1.445 62.720 61.300 -0.041 0.000 1.385 204 I CB -0.389 37.585 38.000 -0.044 0.000 1.064 204 I HN 0.456 nan 8.210 nan 0.000 0.414 205 E N 0.270 120.453 120.200 -0.027 0.000 2.072 205 E HA -0.154 4.196 4.350 0.001 0.000 0.191 205 E C 2.346 178.928 176.600 -0.029 0.000 0.985 205 E CA 1.173 57.559 56.400 -0.024 0.000 0.801 205 E CB -0.111 29.580 29.700 -0.016 0.000 0.750 205 E HN 0.312 nan 8.360 nan 0.000 0.452 206 V N 1.926 121.823 119.914 -0.028 0.000 2.261 206 V HA -0.257 3.864 4.120 0.001 0.000 0.246 206 V C 2.358 178.422 176.094 -0.049 0.000 1.047 206 V CA 1.578 63.855 62.300 -0.038 0.000 1.015 206 V CB -0.425 31.381 31.823 -0.028 0.000 0.642 206 V HN 0.226 nan 8.190 nan 0.000 0.446 207 I N 0.110 120.653 120.570 -0.045 0.000 2.226 207 I HA -0.257 3.913 4.170 0.001 0.000 0.245 207 I C 2.732 178.752 176.117 -0.163 0.000 1.100 207 I CA 1.890 63.106 61.300 -0.141 0.000 1.374 207 I CB -0.506 37.375 38.000 -0.198 0.000 1.057 207 I HN 0.350 nan 8.210 nan 0.000 0.413 208 S N 0.602 116.241 115.700 -0.102 0.000 2.383 208 S HA -0.190 4.280 4.470 0.001 0.000 0.229 208 S C 2.126 176.699 174.600 -0.045 0.000 1.030 208 S CA 1.478 59.636 58.200 -0.070 0.000 1.002 208 S CB -0.174 63.001 63.200 -0.042 0.000 0.829 208 S HN 0.481 nan 8.310 nan 0.000 0.467 209 A N 0.757 123.549 122.820 -0.046 0.000 1.968 209 A HA 0.185 4.506 4.320 0.001 0.000 0.217 209 A C 2.067 179.610 177.584 -0.068 0.000 1.169 209 A CA 1.005 53.031 52.037 -0.019 0.000 0.638 209 A CB -0.497 18.500 19.000 -0.006 0.000 0.812 209 A HN 0.626 nan 8.150 nan 0.000 0.446 210 I N -0.714 119.740 120.570 -0.193 0.000 2.333 210 I HA -0.101 4.069 4.170 0.001 0.000 0.246 210 I C 1.100 177.174 176.117 -0.073 0.000 1.106 210 I CA 0.727 61.782 61.300 -0.408 0.000 1.411 210 I CB -0.168 37.668 38.000 -0.272 0.000 1.082 210 I HN 0.222 nan 8.210 nan 0.000 0.420 211 M N 2.046 121.623 119.600 -0.038 0.000 3.709 211 M HA 0.214 4.694 4.480 0.001 0.000 0.197 211 M C 0.403 176.743 176.300 0.067 0.000 1.511 211 M CA -0.360 54.955 55.300 0.025 0.000 1.688 211 M CB -0.438 32.127 32.600 -0.059 0.000 1.109 211 M HN 0.138 nan 8.290 nan 0.000 0.561 212 A N 1.696 124.591 122.820 0.126 0.000 2.406 212 A HA 0.522 4.843 4.320 0.001 0.000 0.243 212 A C -2.337 175.315 177.584 0.114 0.000 1.082 212 A CA -0.965 51.148 52.037 0.127 0.000 0.786 212 A CB -0.275 18.832 19.000 0.179 0.000 1.029 212 A HN 0.291 nan 8.150 nan 0.000 0.495 213 P HA 0.261 nan 4.420 nan 0.000 0.279 213 P C 0.242 177.577 177.300 0.057 0.000 1.252 213 P CA -0.504 62.641 63.100 0.074 0.000 0.811 213 P CB 0.698 32.433 31.700 0.060 0.000 1.035 214 Q N 1.264 121.095 119.800 0.050 0.000 2.119 214 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 214 Q C 1.595 177.614 176.000 0.031 0.000 0.972 214 Q CA 1.540 57.365 55.803 0.037 0.000 0.847 214 Q CB -0.544 28.214 28.738 0.033 0.000 0.903 214 Q HN 0.555 nan 8.270 nan 0.000 0.433 215 E N 1.474 121.693 120.200 0.031 0.000 2.118 215 E HA -0.180 4.170 4.350 0.001 0.000 0.195 215 E C 0.703 177.320 176.600 0.027 0.000 0.992 215 E CA 0.449 56.865 56.400 0.026 0.000 0.804 215 E CB -0.537 29.178 29.700 0.025 0.000 0.741 215 E HN 0.539 nan 8.360 nan 0.000 0.458 216 E N 1.186 121.406 120.200 0.033 0.000 2.452 216 E HA -0.091 4.259 4.350 0.001 0.000 0.261 216 E C 0.505 177.126 176.600 0.034 0.000 0.987 216 E CA 0.096 56.517 56.400 0.035 0.000 0.926 216 E CB 0.528 30.253 29.700 0.042 0.000 0.934 216 E HN 0.108 nan 8.360 nan 0.000 0.452 217 Q N 2.040 121.860 119.800 0.033 0.000 2.392 217 Q HA 0.060 4.400 4.340 0.001 0.000 0.203 217 Q C 0.225 176.251 176.000 0.043 0.000 0.917 217 Q CA 0.667 56.489 55.803 0.033 0.000 0.939 217 Q CB 0.718 29.471 28.738 0.024 0.000 1.063 217 Q HN 0.675 nan 8.270 nan 0.000 0.516 218 T N -2.162 112.423 114.554 0.052 0.000 2.864 218 T HA 0.671 5.022 4.350 0.001 0.000 0.299 218 T C -1.126 173.628 174.700 0.090 0.000 1.166 218 T CA -0.923 61.221 62.100 0.072 0.000 1.007 218 T CB 2.604 71.510 68.868 0.064 0.000 1.219 218 T HN -0.253 nan 8.240 nan 0.000 0.506 219 K N 0.448 120.930 120.400 0.138 0.000 2.443 219 K HA 0.848 5.169 4.320 0.001 0.000 0.251 219 K C -0.578 176.137 176.600 0.191 0.000 0.972 219 K CA -0.576 55.804 56.287 0.155 0.000 0.833 219 K CB 2.288 34.900 32.500 0.186 0.000 1.317 219 K HN 1.030 nan 8.250 nan 0.000 0.441 220 S N -0.591 115.130 115.700 0.036 0.000 2.811 220 S HA 0.446 4.916 4.470 0.001 0.000 0.311 220 S C 0.717 174.896 174.600 -0.702 0.000 1.152 220 S CA -0.694 57.353 58.200 -0.256 0.000 0.864 220 S CB 1.470 64.558 63.200 -0.186 0.000 1.226 220 S HN 0.535 nan 8.310 nan 0.000 0.541 221 K N 0.083 119.729 120.400 -1.258 0.000 2.032 221 K HA -0.117 4.204 4.320 0.001 0.000 0.209 221 K C 2.246 178.633 176.600 -0.355 0.000 1.048 221 K CA 1.582 57.179 56.287 -1.151 0.000 0.927 221 K CB -0.976 30.909 32.500 -1.025 0.000 0.712 221 K HN 0.728 nan 8.250 nan 0.000 0.441 222 A N 1.688 124.360 122.820 -0.248 0.000 2.032 222 A HA -0.227 4.094 4.320 0.001 0.000 0.221 222 A C 1.590 179.220 177.584 0.077 0.000 1.165 222 A CA 2.091 54.089 52.037 -0.066 0.000 0.645 222 A CB -0.448 18.497 19.000 -0.092 0.000 0.807 222 A HN 0.417 nan 8.150 nan 0.000 0.453 223 D N -0.332 120.093 120.400 0.042 0.000 2.123 223 D HA -0.090 4.550 4.640 0.001 0.000 0.200 223 D C 1.949 178.395 176.300 0.243 0.000 0.976 223 D CA 0.733 54.818 54.000 0.141 0.000 0.831 223 D CB -0.260 40.609 40.800 0.114 0.000 0.974 223 D HN 0.407 nan 8.370 nan 0.000 0.469 224 L N 0.212 121.582 121.223 0.244 0.000 2.046 224 L HA -0.211 4.130 4.340 0.001 0.000 0.208 224 L C 2.487 179.583 176.870 0.377 0.000 1.077 224 L CA 1.216 56.278 54.840 0.370 0.000 0.747 224 L CB -0.402 41.907 42.059 0.417 0.000 0.896 224 L HN 0.060 nan 8.230 nan 0.000 0.432 225 Y N 1.076 121.478 120.300 0.169 0.000 2.114 225 Y HA -0.398 4.153 4.550 0.000 0.000 0.282 225 Y C 2.785 178.860 175.900 0.292 0.000 1.165 225 Y CA 2.490 60.715 58.100 0.210 0.000 1.148 225 Y CB -0.079 38.461 38.460 0.133 0.000 0.972 225 Y HN 0.085 nan 8.280 nan 0.000 0.504 226 K N -0.625 120.054 120.400 0.466 0.000 2.032 226 K HA -0.248 4.072 4.320 0.001 0.000 0.209 226 K C 2.041 178.758 176.600 0.194 0.000 1.048 226 K CA 1.880 58.359 56.287 0.321 0.000 0.927 226 K CB -0.680 31.989 32.500 0.281 0.000 0.712 226 K HN 0.358 nan 8.250 nan 0.000 0.441 227 F N 1.174 121.196 119.950 0.121 0.000 2.134 227 F HA -0.083 4.445 4.527 0.000 0.000 0.299 227 F C 1.599 177.441 175.800 0.069 0.000 1.097 227 F CA 1.351 59.406 58.000 0.092 0.000 1.264 227 F CB -0.128 38.971 39.000 0.165 0.000 1.001 227 F HN -0.016 nan 8.300 nan 0.000 0.479 228 L N -0.497 120.785 121.223 0.098 0.000 2.217 228 L HA -0.103 4.238 4.340 0.001 0.000 0.211 228 L C 2.665 179.518 176.870 -0.027 0.000 1.107 228 L CA 0.881 55.737 54.840 0.027 0.000 0.783 228 L CB -0.937 41.257 42.059 0.223 0.000 0.919 228 L HN 0.217 nan 8.230 nan 0.000 0.442 229 A N -0.108 122.671 122.820 -0.069 0.000 1.898 229 A HA -0.190 4.130 4.320 0.001 0.000 0.216 229 A C 2.291 179.654 177.584 -0.370 0.000 1.181 229 A CA 1.494 53.326 52.037 -0.341 0.000 0.620 229 A CB -0.337 18.508 19.000 -0.258 0.000 0.819 229 A HN 0.316 nan 8.150 nan 0.000 0.442 230 M N -2.277 117.000 119.600 -0.539 0.000 2.123 230 M HA 0.029 4.510 4.480 0.001 0.000 0.263 230 M C 0.664 176.385 176.300 -0.965 0.000 1.069 230 M CA 1.460 56.101 55.300 -1.099 0.000 1.133 230 M CB -0.107 31.410 32.600 -1.804 0.000 1.356 230 M HN 0.415 nan 8.290 nan 0.000 0.415 231 F N -0.678 119.036 119.950 -0.393 0.000 2.772 231 F HA 0.392 4.919 4.527 0.000 0.000 0.316 231 F C 1.213 176.823 175.800 -0.316 0.000 1.114 231 F CA -0.835 56.981 58.000 -0.307 0.000 1.191 231 F CB -0.497 38.261 39.000 -0.404 0.000 1.065 231 F HN -0.067 nan 8.300 nan 0.000 0.534 232 G N 0.985 109.705 108.800 -0.134 0.000 2.621 232 G HA2 0.423 4.384 3.960 0.001 0.000 0.271 232 G HA3 0.423 4.384 3.960 0.001 0.000 0.271 232 G C -2.545 172.302 174.900 -0.088 0.000 1.236 232 G CA -1.290 43.752 45.100 -0.097 0.000 0.958 232 G HN -0.146 nan 8.290 nan 0.000 0.512 233 P HA 0.042 nan 4.420 nan 0.000 0.271 233 P C 0.198 177.442 177.300 -0.093 0.000 1.233 233 P CA -0.204 62.886 63.100 -0.016 0.000 0.789 233 P CB 0.286 31.973 31.700 -0.022 0.000 0.951 234 Y N 0.271 120.504 120.300 -0.112 0.000 2.274 234 Y HA -0.196 4.354 4.550 0.001 0.000 0.290 234 Y C 1.680 177.519 175.900 -0.101 0.000 1.145 234 Y CA 1.451 59.416 58.100 -0.225 0.000 1.203 234 Y CB -1.282 37.147 38.460 -0.052 0.000 0.984 234 Y HN 0.202 nan 8.280 nan 0.000 0.533 235 E N 0.756 120.407 120.200 -0.916 0.000 2.147 235 E HA -0.151 4.199 4.350 0.001 0.000 0.199 235 E C 1.550 177.962 176.600 -0.313 0.000 1.005 235 E CA 2.365 58.352 56.400 -0.688 0.000 0.810 235 E CB -0.376 29.026 29.700 -0.496 0.000 0.736 235 E HN 0.696 nan 8.360 nan 0.000 0.460 236 T N -2.771 111.639 114.554 -0.241 0.000 3.339 236 T HA 0.267 4.617 4.350 0.001 0.000 0.292 236 T C 1.273 175.881 174.700 -0.153 0.000 1.012 236 T CA -0.401 61.598 62.100 -0.168 0.000 0.937 236 T CB -0.345 68.425 68.868 -0.163 0.000 1.164 236 T HN 0.060 nan 8.240 nan 0.000 0.509 237 I N 1.192 121.669 120.570 -0.156 0.000 2.194 237 I HA -0.148 4.022 4.170 0.001 0.000 0.246 237 I C 1.906 177.932 176.117 -0.151 0.000 1.093 237 I CA 1.614 62.814 61.300 -0.167 0.000 1.355 237 I CB -0.092 37.758 38.000 -0.249 0.000 1.046 237 I HN 0.249 nan 8.210 nan 0.000 0.413 238 M N -0.440 119.106 119.600 -0.090 0.000 2.476 238 M HA -0.061 4.419 4.480 0.001 0.000 0.262 238 M C 2.102 178.346 176.300 -0.093 0.000 1.079 238 M CA 1.233 56.481 55.300 -0.087 0.000 1.104 238 M CB -0.711 31.877 32.600 -0.021 0.000 1.409 238 M HN 0.341 nan 8.290 nan 0.000 0.467 239 L N -0.335 120.841 121.223 -0.078 0.000 2.068 239 L HA -0.164 4.176 4.340 0.001 0.000 0.204 239 L C 2.463 179.324 176.870 -0.014 0.000 1.076 239 L CA 0.966 55.781 54.840 -0.041 0.000 0.753 239 L CB -0.602 41.434 42.059 -0.039 0.000 0.910 239 L HN 0.241 nan 8.230 nan 0.000 0.439 240 K N 0.469 120.846 120.400 -0.039 0.000 2.063 240 K HA -0.177 4.143 4.320 0.001 0.000 0.208 240 K C 2.064 178.709 176.600 0.076 0.000 1.048 240 K CA 1.449 57.813 56.287 0.128 0.000 0.928 240 K CB -0.295 32.300 32.500 0.157 0.000 0.713 240 K HN 0.265 nan 8.250 nan 0.000 0.442 241 I N 1.130 121.508 120.570 -0.321 0.000 2.099 241 I HA -0.308 3.862 4.170 0.001 0.000 0.239 241 I C 2.634 178.585 176.117 -0.276 0.000 1.066 241 I CA 1.290 62.188 61.300 -0.671 0.000 1.324 241 I CB -0.514 37.037 38.000 -0.748 0.000 1.037 241 I HN 0.156 nan 8.210 nan 0.000 0.401 242 A N -0.066 122.662 122.820 -0.153 0.000 1.892 242 A HA -0.296 4.025 4.320 0.001 0.000 0.218 242 A C 2.485 180.058 177.584 -0.019 0.000 1.188 242 A CA 2.480 54.472 52.037 -0.075 0.000 0.631 242 A CB -1.034 17.942 19.000 -0.040 0.000 0.822 242 A HN 0.455 nan 8.150 nan 0.000 0.447 243 S N -0.665 115.074 115.700 0.065 0.000 2.365 243 S HA -0.179 4.292 4.470 0.001 0.000 0.221 243 S C 1.986 176.651 174.600 0.108 0.000 1.037 243 S CA 1.650 59.952 58.200 0.170 0.000 1.060 243 S CB -0.505 62.919 63.200 0.375 0.000 0.974 243 S HN 0.493 nan 8.310 nan 0.000 0.427 244 L N 0.411 121.649 121.223 0.026 0.000 1.994 244 L HA -0.067 4.273 4.340 0.001 0.000 0.208 244 L C 2.493 179.217 176.870 -0.244 0.000 1.071 244 L CA 1.658 56.325 54.840 -0.288 0.000 0.745 244 L CB -0.693 41.037 42.059 -0.548 0.000 0.892 244 L HN 0.396 nan 8.230 nan 0.000 0.431 245 L N -0.142 120.983 121.223 -0.162 0.000 2.127 245 L HA -0.255 4.085 4.340 0.001 0.000 0.211 245 L C 2.331 179.085 176.870 -0.193 0.000 1.089 245 L CA 1.491 56.231 54.840 -0.168 0.000 0.757 245 L CB -0.840 41.153 42.059 -0.110 0.000 0.899 245 L HN 0.275 nan 8.230 nan 0.000 0.434 246 L N -1.194 119.948 121.223 -0.136 0.000 2.109 246 L HA -0.166 4.174 4.340 0.001 0.000 0.207 246 L C 2.389 179.165 176.870 -0.157 0.000 1.086 246 L CA 1.249 56.019 54.840 -0.117 0.000 0.760 246 L CB -0.352 41.676 42.059 -0.051 0.000 0.910 246 L HN 0.210 nan 8.230 nan 0.000 0.437 247 I N -0.372 120.095 120.570 -0.173 0.000 2.142 247 I HA -0.261 3.909 4.170 0.001 0.000 0.240 247 I C 2.850 178.795 176.117 -0.288 0.000 1.078 247 I CA 1.650 62.831 61.300 -0.198 0.000 1.343 247 I CB -1.608 36.239 38.000 -0.256 0.000 1.046 247 I HN 0.261 nan 8.210 nan 0.000 0.405 248 S N 1.102 116.475 115.700 -0.544 0.000 2.399 248 S HA -0.143 4.327 4.470 0.001 0.000 0.231 248 S C 1.728 175.963 174.600 -0.609 0.000 1.022 248 S CA 1.205 58.867 58.200 -0.896 0.000 0.983 248 S CB -0.327 62.018 63.200 -1.425 0.000 0.803 248 S HN 0.413 nan 8.310 nan 0.000 0.480 249 N N 1.895 120.305 118.700 -0.483 0.000 2.453 249 N HA 0.036 4.777 4.740 0.001 0.000 0.183 249 N C 0.621 175.835 175.510 -0.493 0.000 1.041 249 N CA 0.692 53.414 53.050 -0.546 0.000 0.900 249 N CB -0.357 37.952 38.487 -0.297 0.000 0.961 249 N HN 0.493 nan 8.380 nan 0.000 0.443 250 N N 0.306 118.828 118.700 -0.297 0.000 2.236 250 N HA 0.065 4.806 4.740 0.001 0.000 0.196 250 N C -0.179 175.270 175.510 -0.101 0.000 1.114 250 N CA 0.286 53.234 53.050 -0.169 0.000 0.859 250 N CB 0.665 39.092 38.487 -0.099 0.000 0.982 250 N HN 0.122 nan 8.380 nan 0.000 0.493 251 K N -0.063 120.282 120.400 -0.091 0.000 3.239 251 K HA 0.273 4.594 4.320 0.001 0.000 0.204 251 K C 0.261 176.958 176.600 0.160 0.000 1.126 251 K CA -0.282 56.049 56.287 0.073 0.000 0.948 251 K CB 1.031 33.658 32.500 0.212 0.000 0.818 251 K HN 0.082 nan 8.250 nan 0.000 0.480 252 G N 2.199 111.052 108.800 0.087 0.000 2.148 252 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 252 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 252 G C 0.017 175.123 174.900 0.345 0.000 0.981 252 G CA 0.248 45.497 45.100 0.247 0.000 0.670 252 G HN 0.795 nan 8.290 nan 0.000 0.528 253 H N -1.962 117.079 119.070 -0.049 0.000 2.702 253 H HA -0.188 4.368 4.556 0.001 0.000 0.328 253 H C 1.443 176.707 175.328 -0.107 0.000 1.111 253 H CA 1.109 57.059 56.048 -0.165 0.000 1.109 253 H CB -1.767 27.940 29.762 -0.091 0.000 1.606 253 H HN 0.959 nan 8.280 nan 0.000 0.399 254 W N 0.137 121.448 121.300 0.019 0.000 2.640 254 W HA 0.176 4.837 4.660 0.001 0.000 0.268 254 W C 0.773 177.282 176.519 -0.018 0.000 1.263 254 W CA -0.325 57.023 57.345 0.005 0.000 1.344 254 W CB -0.349 29.100 29.460 -0.019 0.000 1.093 254 W HN 0.172 nan 8.180 nan 0.000 0.603 255 L N 2.971 123.886 121.223 -0.513 0.000 2.490 255 L HA 0.296 4.636 4.340 0.001 0.000 0.274 255 L C 0.069 176.772 176.870 -0.279 0.000 1.201 255 L CA 1.291 55.860 54.840 -0.451 0.000 0.869 255 L CB 0.886 42.471 42.059 -0.790 0.000 1.123 255 L HN -0.061 nan 8.230 nan 0.000 0.484 256 T N 3.907 118.295 114.554 -0.276 0.000 2.933 256 T HA 0.448 4.798 4.350 0.001 0.000 0.305 256 T C 0.043 174.534 174.700 -0.347 0.000 1.092 256 T CA -0.401 61.577 62.100 -0.203 0.000 1.008 256 T CB 0.477 69.338 68.868 -0.011 0.000 1.102 256 T HN 0.332 nan 8.240 nan 0.000 0.469 257 F N 2.278 122.341 119.950 0.187 0.000 2.641 257 F HA 0.424 4.952 4.527 0.001 0.000 0.302 257 F C 0.854 176.757 175.800 0.172 0.000 1.098 257 F CA -0.536 57.598 58.000 0.223 0.000 1.318 257 F CB 0.717 39.845 39.000 0.213 0.000 1.035 257 F HN 0.493 nan 8.300 nan 0.000 0.551 258 D N 0.094 120.611 120.400 0.194 0.000 2.826 258 D HA 0.205 4.845 4.640 0.001 0.000 0.239 258 D C -2.981 173.340 176.300 0.034 0.000 1.329 258 D CA -1.563 52.513 54.000 0.127 0.000 0.854 258 D CB 0.819 41.701 40.800 0.138 0.000 1.494 258 D HN -0.156 nan 8.370 nan 0.000 0.540 259 P HA 0.259 nan 4.420 nan 0.000 0.268 259 P C -0.573 176.657 177.300 -0.116 0.000 1.204 259 P CA 0.222 63.234 63.100 -0.147 0.000 0.768 259 P CB 0.760 32.232 31.700 -0.381 0.000 0.842 271 S N -1.176 114.537 115.700 0.022 0.000 2.615 271 S HA 0.602 5.072 4.470 0.001 0.000 0.268 271 S C -1.812 172.809 174.600 0.036 0.000 1.146 271 S CA -0.688 57.532 58.200 0.033 0.000 0.818 271 S CB 0.471 63.699 63.200 0.047 0.000 1.111 271 S HN 0.357 nan 8.310 nan 0.000 0.465 272 I N 2.165 122.761 120.570 0.043 0.000 2.612 272 I HA 0.659 4.829 4.170 0.001 0.000 0.295 272 I C 0.298 176.494 176.117 0.132 0.000 1.011 272 I CA -0.218 61.095 61.300 0.021 0.000 1.326 272 I CB 1.654 39.605 38.000 -0.081 0.000 1.427 272 I HN 0.448 nan 8.210 nan 0.000 0.537 273 S N 2.362 118.147 115.700 0.142 0.000 2.548 273 S HA 0.770 5.240 4.470 0.001 0.000 0.278 273 S C -0.919 173.902 174.600 0.369 0.000 1.150 273 S CA -0.448 57.936 58.200 0.307 0.000 0.907 273 S CB 1.536 64.900 63.200 0.272 0.000 1.108 273 S HN 1.012 nan 8.310 nan 0.000 0.459 274 G N 2.554 111.680 108.800 0.543 0.000 2.667 274 G HA2 0.795 4.755 3.960 0.001 0.000 0.298 274 G HA3 0.795 4.755 3.960 0.001 0.000 0.298 274 G C -1.505 173.620 174.900 0.376 0.000 1.377 274 G CA -0.566 44.750 45.100 0.360 0.000 0.964 274 G HN 1.125 nan 8.290 nan 0.000 0.493 275 W N 0.517 121.753 121.300 -0.106 0.000 3.005 275 W HA 0.763 5.423 4.660 0.001 0.000 0.343 275 W C -2.137 174.263 176.519 -0.198 0.000 1.243 275 W CA -1.861 55.404 57.345 -0.134 0.000 1.186 275 W CB 0.935 30.370 29.460 -0.042 0.000 1.453 275 W HN 0.386 nan 8.180 nan 0.000 0.575 276 F N 2.507 122.469 119.950 0.019 0.000 2.404 276 F HA 0.190 4.718 4.527 0.001 0.000 0.339 276 F C 0.976 176.830 175.800 0.090 0.000 1.105 276 F CA -0.108 57.860 58.000 -0.054 0.000 1.087 276 F CB 0.843 39.857 39.000 0.023 0.000 1.143 276 F HN 0.288 nan 8.300 nan 0.000 0.491 277 D N 3.013 123.493 120.400 0.133 0.000 2.412 277 D HA -0.056 4.584 4.640 0.001 0.000 0.257 277 D C 0.977 177.429 176.300 0.254 0.000 1.217 277 D CA 0.268 54.382 54.000 0.191 0.000 0.897 277 D CB 1.099 41.943 40.800 0.073 0.000 1.132 277 D HN 0.547 nan 8.370 nan 0.000 0.493 278 Q N 2.918 122.883 119.800 0.274 0.000 2.234 278 Q HA -0.096 4.245 4.340 0.001 0.000 0.206 278 Q C 1.223 177.332 176.000 0.181 0.000 0.980 278 Q CA 1.259 57.195 55.803 0.222 0.000 0.869 278 Q CB 0.081 28.931 28.738 0.187 0.000 0.912 278 Q HN 0.514 nan 8.270 nan 0.000 0.436 279 N N -0.375 118.424 118.700 0.166 0.000 2.353 279 N HA -0.023 4.717 4.740 0.001 0.000 0.185 279 N C -0.397 175.210 175.510 0.162 0.000 1.098 279 N CA 0.270 53.403 53.050 0.139 0.000 0.872 279 N CB 0.547 39.103 38.487 0.115 0.000 0.970 279 N HN 0.218 nan 8.380 nan 0.000 0.467 280 E N 0.726 121.039 120.200 0.188 0.000 3.626 280 E HA 0.163 4.513 4.350 0.001 0.000 0.245 280 E C -2.083 174.645 176.600 0.214 0.000 1.236 280 E CA -1.604 54.926 56.400 0.216 0.000 1.072 280 E CB 0.836 30.673 29.700 0.228 0.000 1.309 280 E HN -0.066 nan 8.360 nan 0.000 0.400 281 P HA -0.201 nan 4.420 nan 0.000 0.221 281 P C 0.606 177.977 177.300 0.120 0.000 1.141 281 P CA 1.148 64.362 63.100 0.190 0.000 0.794 281 P CB 0.030 31.855 31.700 0.209 0.000 0.764 282 N N -1.364 117.402 118.700 0.110 0.000 2.322 282 N HA -0.026 4.714 4.740 0.001 0.000 0.194 282 N C -0.270 175.368 175.510 0.213 0.000 1.126 282 N CA -0.159 52.953 53.050 0.104 0.000 0.845 282 N CB -1.046 37.446 38.487 0.009 0.000 0.976 282 N HN 0.082 nan 8.380 nan 0.000 0.475 283 C N 1.756 121.121 119.300 0.108 0.000 2.255 283 C HA 0.565 5.025 4.460 0.001 0.000 0.326 283 C C -0.036 174.695 174.990 -0.431 0.000 1.258 283 C CA -1.246 57.520 59.018 -0.420 0.000 1.676 283 C CB -1.214 26.192 27.740 -0.557 0.000 2.314 283 C HN 0.418 nan 8.230 nan 0.000 0.509 284 L N 8.308 129.120 121.223 -0.686 0.000 2.281 284 L HA 0.603 4.943 4.340 0.001 0.000 0.285 284 L C -0.312 176.065 176.870 -0.821 0.000 1.074 284 L CA 0.252 54.486 54.840 -1.011 0.000 0.817 284 L CB 0.484 41.976 42.059 -0.945 0.000 1.168 284 L HN 0.633 nan 8.230 nan 0.000 0.434 285 I N 6.152 126.142 120.570 -0.967 0.000 2.385 285 I HA 0.313 4.483 4.170 0.001 0.000 0.294 285 I C -0.563 174.998 176.117 -0.928 0.000 0.988 285 I CA -0.452 60.257 61.300 -0.986 0.000 1.265 285 I CB 1.310 38.522 38.000 -1.313 0.000 1.388 285 I HN 0.492 nan 8.210 nan 0.000 0.480 286 L N 6.286 127.157 121.223 -0.586 0.000 2.349 286 L HA 0.398 4.738 4.340 0.001 0.000 0.278 286 L C -0.340 176.384 176.870 -0.244 0.000 0.996 286 L CA -0.678 53.926 54.840 -0.393 0.000 0.825 286 L CB 1.792 43.643 42.059 -0.348 0.000 1.243 286 L HN 0.481 nan 8.230 nan 0.000 0.412 287 K N 2.867 123.205 120.400 -0.102 0.000 2.296 287 K HA 0.312 4.633 4.320 0.001 0.000 0.257 287 K C -0.052 176.528 176.600 -0.034 0.000 1.088 287 K CA -0.286 56.006 56.287 0.008 0.000 0.980 287 K CB 0.660 33.272 32.500 0.187 0.000 1.430 287 K HN 0.629 nan 8.250 nan 0.000 0.441 288 T N 0.366 114.877 114.554 -0.071 0.000 2.938 288 T HA 0.429 4.779 4.350 0.001 0.000 0.285 288 T C -1.745 172.929 174.700 -0.043 0.000 1.028 288 T CA -1.970 60.083 62.100 -0.077 0.000 1.005 288 T CB 1.295 70.096 68.868 -0.112 0.000 1.157 288 T HN 0.123 nan 8.240 nan 0.000 0.550 289 P HA -0.129 nan 4.420 nan 0.000 0.214 289 P C 1.694 178.980 177.300 -0.024 0.000 1.169 289 P CA 2.126 65.211 63.100 -0.025 0.000 0.908 289 P CB -0.385 31.300 31.700 -0.026 0.000 0.791 290 T N -3.587 110.947 114.554 -0.034 0.000 3.228 290 T HA 0.307 4.657 4.350 0.001 0.000 0.261 290 T C 0.899 175.581 174.700 -0.029 0.000 1.171 290 T CA 0.476 62.558 62.100 -0.031 0.000 1.056 290 T CB -1.257 67.587 68.868 -0.040 0.000 0.938 290 T HN 0.381 nan 8.240 nan 0.000 0.539 291 G N 1.009 109.792 108.800 -0.028 0.000 2.526 291 G HA2 -0.014 3.946 3.960 0.001 0.000 0.250 291 G HA3 -0.014 3.946 3.960 0.001 0.000 0.250 291 G C -0.870 174.007 174.900 -0.039 0.000 1.289 291 G CA -0.544 44.543 45.100 -0.022 0.000 0.947 291 G HN 0.359 nan 8.290 nan 0.000 0.517 292 I N 1.198 121.748 120.570 -0.034 0.000 2.474 292 I HA 0.513 4.684 4.170 0.001 0.000 0.287 292 I C 1.000 177.061 176.117 -0.094 0.000 1.048 292 I CA 0.092 61.352 61.300 -0.066 0.000 1.383 292 I CB 1.202 39.178 38.000 -0.041 0.000 1.412 292 I HN 0.711 nan 8.210 nan 0.000 0.531 293 R N 5.285 125.692 120.500 -0.154 0.000 2.744 293 R HA 0.556 4.897 4.340 0.001 0.000 0.279 293 R C -1.173 174.972 176.300 -0.259 0.000 0.977 293 R CA -0.798 55.209 56.100 -0.155 0.000 0.906 293 R CB 2.170 32.387 30.300 -0.138 0.000 1.197 293 R HN 0.573 nan 8.270 nan 0.000 0.463 294 K N 2.847 123.092 120.400 -0.260 0.000 2.378 294 K HA 0.483 4.804 4.320 0.001 0.000 0.252 294 K C -1.418 174.823 176.600 -0.598 0.000 0.931 294 K CA -0.902 55.056 56.287 -0.548 0.000 0.794 294 K CB 2.082 34.187 32.500 -0.658 0.000 1.181 294 K HN 0.343 nan 8.250 nan 0.000 0.425 295 I N 1.658 121.746 120.570 -0.803 0.000 2.607 295 I HA 0.381 4.551 4.170 0.001 0.000 0.290 295 I C -1.746 174.069 176.117 -0.505 0.000 1.129 295 I CA -0.498 60.482 61.300 -0.533 0.000 1.042 295 I CB 1.234 38.790 38.000 -0.739 0.000 1.242 295 I HN 0.599 nan 8.210 nan 0.000 0.421 296 W N 5.937 127.120 121.300 -0.194 0.000 2.391 296 W HA 0.345 5.005 4.660 0.001 0.000 0.311 296 W C 0.087 176.514 176.519 -0.152 0.000 1.087 296 W CA -0.652 56.623 57.345 -0.117 0.000 1.209 296 W CB 1.600 31.005 29.460 -0.092 0.000 1.273 296 W HN 0.529 nan 8.180 nan 0.000 0.482 297 N N 2.989 121.763 118.700 0.123 0.000 2.520 297 N HA 0.022 4.763 4.740 0.001 0.000 0.273 297 N C -0.452 175.084 175.510 0.045 0.000 1.155 297 N CA 0.290 53.377 53.050 0.061 0.000 0.967 297 N CB 0.719 39.293 38.487 0.146 0.000 1.092 297 N HN 0.058 nan 8.380 nan 0.000 0.457 298 K N 5.102 125.522 120.400 0.033 0.000 2.266 298 K HA 0.215 4.536 4.320 0.001 0.000 0.274 298 K C -1.939 174.630 176.600 -0.052 0.000 1.090 298 K CA -1.744 54.534 56.287 -0.015 0.000 0.925 298 K CB 1.259 33.764 32.500 0.009 0.000 1.225 298 K HN 0.552 nan 8.250 nan 0.000 0.458 299 P HA -0.080 nan 4.420 nan 0.000 0.226 299 P C 0.605 177.898 177.300 -0.011 0.000 1.146 299 P CA 0.857 63.848 63.100 -0.182 0.000 0.773 299 P CB 0.202 31.533 31.700 -0.615 0.000 0.772 300 L N -1.827 119.399 121.223 0.006 0.000 2.640 300 L HA 0.185 4.525 4.340 0.001 0.000 0.230 300 L C 0.557 177.442 176.870 0.026 0.000 1.123 300 L CA -0.157 54.718 54.840 0.058 0.000 0.900 300 L CB 0.019 42.121 42.059 0.071 0.000 1.146 300 L HN -0.121 nan 8.230 nan 0.000 0.484 301 I N 0.742 121.320 120.570 0.012 0.000 2.339 301 I HA 0.216 4.386 4.170 0.001 0.000 0.290 301 I C 0.545 176.650 176.117 -0.020 0.000 0.994 301 I CA -0.569 60.744 61.300 0.023 0.000 1.191 301 I CB 1.180 39.225 38.000 0.074 0.000 1.343 301 I HN 0.116 nan 8.210 nan 0.000 0.458 302 E N 3.575 123.753 120.200 -0.037 0.000 2.418 302 E HA 0.102 4.452 4.350 0.001 0.000 0.261 302 E C 0.924 177.465 176.600 -0.099 0.000 1.070 302 E CA -0.079 56.264 56.400 -0.094 0.000 0.931 302 E CB 0.961 30.616 29.700 -0.075 0.000 0.954 302 E HN 0.702 nan 8.360 nan 0.000 0.439 303 A N 2.306 124.997 122.820 -0.215 0.000 2.234 303 A HA -0.192 4.129 4.320 0.001 0.000 0.216 303 A C 2.081 179.721 177.584 0.094 0.000 1.167 303 A CA 1.955 53.855 52.037 -0.229 0.000 0.698 303 A CB -0.903 17.958 19.000 -0.233 0.000 0.779 303 A HN 0.752 nan 8.150 nan 0.000 0.475 304 T N -3.220 111.365 114.554 0.052 0.000 2.985 304 T HA 0.279 4.629 4.350 0.001 0.000 0.266 304 T C 1.169 175.928 174.700 0.099 0.000 1.076 304 T CA 0.955 63.095 62.100 0.068 0.000 1.135 304 T CB -0.310 68.572 68.868 0.023 0.000 0.890 304 T HN 0.412 nan 8.240 nan 0.000 0.480 305 G N 0.212 109.086 108.800 0.124 0.000 2.606 305 G HA2 0.493 4.453 3.960 0.001 0.000 0.262 305 G HA3 0.493 4.453 3.960 0.001 0.000 0.262 305 G C -0.842 174.137 174.900 0.133 0.000 1.394 305 G CA -0.956 44.207 45.100 0.106 0.000 1.044 305 G HN 0.430 nan 8.290 nan 0.000 0.553 306 Q N 0.803 120.625 119.800 0.037 0.000 2.490 306 Q HA 0.193 4.534 4.340 0.001 0.000 0.226 306 Q C -0.666 175.306 176.000 -0.046 0.000 1.132 306 Q CA -0.317 55.446 55.803 -0.066 0.000 0.928 306 Q CB 0.449 29.136 28.738 -0.086 0.000 1.299 306 Q HN 0.719 nan 8.270 nan 0.000 0.528 307 Y N 0.404 120.655 120.300 -0.082 0.000 2.524 307 Y HA 0.438 4.989 4.550 0.001 0.000 0.266 307 Y C -0.421 175.371 175.900 -0.180 0.000 1.180 307 Y CA -0.508 57.524 58.100 -0.114 0.000 1.244 307 Y CB 0.403 38.800 38.460 -0.106 0.000 1.125 307 Y HN 0.235 nan 8.280 nan 0.000 0.524 308 L N 2.440 123.444 121.223 -0.366 0.000 2.362 308 L HA 0.632 4.972 4.340 0.001 0.000 0.271 308 L C -0.744 176.074 176.870 -0.088 0.000 1.002 308 L CA -1.056 53.589 54.840 -0.325 0.000 0.818 308 L CB 2.411 44.108 42.059 -0.603 0.000 1.298 308 L HN 0.340 nan 8.230 nan 0.000 0.420 309 M N 2.786 122.386 119.600 0.000 0.000 2.421 309 M HA 0.341 4.821 4.480 0.001 0.000 0.287 309 M C -1.844 174.569 176.300 0.189 0.000 1.183 309 M CA -0.509 54.818 55.300 0.045 0.000 0.916 309 M CB 2.690 35.262 32.600 -0.046 0.000 1.701 309 M HN 0.680 nan 8.290 nan 0.000 0.470 310 D N 2.142 122.664 120.400 0.202 0.000 2.564 310 D HA 0.213 4.853 4.640 0.001 0.000 0.273 310 D C 0.652 177.010 176.300 0.095 0.000 1.192 310 D CA -0.216 53.971 54.000 0.313 0.000 1.080 310 D CB 0.254 41.263 40.800 0.347 0.000 1.160 310 D HN 0.661 nan 8.370 nan 0.000 0.607 311 E N 0.090 120.386 120.200 0.160 0.000 2.333 311 E HA -0.212 4.139 4.350 0.001 0.000 0.198 311 E C 0.353 176.914 176.600 -0.064 0.000 1.007 311 E CA 1.032 57.406 56.400 -0.044 0.000 0.845 311 E CB -0.786 28.968 29.700 0.090 0.000 0.766 311 E HN 0.601 nan 8.360 nan 0.000 0.507 312 N N 0.236 118.929 118.700 -0.012 0.000 2.373 312 N HA 0.162 4.902 4.740 0.001 0.000 0.181 312 N C 0.869 176.339 175.510 -0.066 0.000 1.082 312 N CA 0.489 53.520 53.050 -0.033 0.000 0.885 312 N CB 0.783 39.266 38.487 -0.007 0.000 0.977 312 N HN 0.356 nan 8.380 nan 0.000 0.462 313 G N 1.270 110.020 108.800 -0.083 0.000 2.131 313 G HA2 -0.285 3.675 3.960 0.001 0.000 0.223 313 G HA3 -0.285 3.675 3.960 0.001 0.000 0.223 313 G C -0.308 174.520 174.900 -0.120 0.000 0.990 313 G CA -0.377 44.658 45.100 -0.108 0.000 0.671 313 G HN 0.417 nan 8.290 nan 0.000 0.521 314 E N 1.069 121.195 120.200 -0.124 0.000 2.105 314 E HA 0.389 4.740 4.350 0.001 0.000 0.285 314 E C 0.625 176.965 176.600 -0.434 0.000 1.055 314 E CA -0.528 55.721 56.400 -0.251 0.000 0.843 314 E CB 0.341 29.906 29.700 -0.225 0.000 1.067 314 E HN 0.380 nan 8.360 nan 0.000 0.398 315 K N 3.065 123.204 120.400 -0.434 0.000 2.126 315 K HA 0.245 4.566 4.320 0.001 0.000 0.257 315 K C -0.885 175.298 176.600 -0.695 0.000 1.007 315 K CA -0.166 55.876 56.287 -0.409 0.000 0.928 315 K CB 0.726 33.088 32.500 -0.230 0.000 1.013 315 K HN 0.386 nan 8.250 nan 0.000 0.473 316 Y N -0.295 119.914 120.300 -0.152 0.000 2.576 316 Y HA 0.098 4.648 4.550 0.001 0.000 0.346 316 Y C 0.714 176.464 175.900 -0.250 0.000 1.018 316 Y CA -0.848 57.162 58.100 -0.150 0.000 1.050 316 Y CB 1.522 39.922 38.460 -0.101 0.000 1.280 316 Y HN 0.579 nan 8.280 nan 0.000 0.474 317 D N 0.149 120.535 120.400 -0.025 0.000 2.162 317 D HA -0.007 4.633 4.640 0.001 0.000 0.203 317 D C 0.399 176.555 176.300 -0.241 0.000 0.967 317 D CA 1.425 55.370 54.000 -0.090 0.000 0.840 317 D CB 0.278 41.082 40.800 0.006 0.000 0.972 317 D HN 0.425 nan 8.370 nan 0.000 0.482 318 S N -2.335 113.226 115.700 -0.231 0.000 2.636 318 S HA 0.183 4.653 4.470 0.001 0.000 0.268 318 S C -0.164 174.402 174.600 -0.056 0.000 1.159 318 S CA -0.905 57.145 58.200 -0.251 0.000 0.815 318 S CB -0.143 63.152 63.200 0.158 0.000 1.130 318 S HN 0.079 nan 8.310 nan 0.000 0.471 319 W N 1.233 122.648 121.300 0.192 0.000 2.358 319 W HA -0.026 4.634 4.660 0.001 0.000 0.303 319 W C 1.951 178.701 176.519 0.384 0.000 1.208 319 W CA 1.530 59.070 57.345 0.325 0.000 1.274 319 W CB -0.394 29.326 29.460 0.433 0.000 1.138 319 W HN 0.743 nan 8.180 nan 0.000 0.515 320 D N 0.248 120.956 120.400 0.515 0.000 2.116 320 D HA -0.218 4.423 4.640 0.001 0.000 0.193 320 D C 1.997 178.459 176.300 0.271 0.000 0.998 320 D CA 1.252 55.464 54.000 0.353 0.000 0.836 320 D CB -0.452 40.492 40.800 0.240 0.000 0.951 320 D HN 0.045 nan 8.370 nan 0.000 0.449 321 K N 0.851 121.375 120.400 0.207 0.000 2.032 321 K HA -0.177 4.144 4.320 0.001 0.000 0.209 321 K C 2.198 178.841 176.600 0.072 0.000 1.048 321 K CA 0.939 57.306 56.287 0.134 0.000 0.927 321 K CB -0.804 31.772 32.500 0.127 0.000 0.712 321 K HN 0.283 nan 8.250 nan 0.000 0.441 322 Y N -0.184 120.065 120.300 -0.084 0.000 2.181 322 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 322 Y C 1.786 177.483 175.900 -0.339 0.000 1.146 322 Y CA 1.685 59.522 58.100 -0.439 0.000 1.164 322 Y CB -0.374 37.719 38.460 -0.613 0.000 0.982 322 Y HN -0.037 nan 8.280 nan 0.000 0.515 323 F N 0.533 120.459 119.950 -0.040 0.000 2.802 323 F HA 0.015 4.543 4.527 0.001 0.000 0.300 323 F C 2.288 178.009 175.800 -0.132 0.000 1.168 323 F CA 1.069 59.007 58.000 -0.103 0.000 1.433 323 F CB -0.173 38.904 39.000 0.129 0.000 1.115 323 F HN 0.225 nan 8.300 nan 0.000 0.582 324 E N 0.009 120.222 120.200 0.023 0.000 2.042 324 E HA -0.116 4.234 4.350 0.001 0.000 0.189 324 E C 2.223 178.772 176.600 -0.086 0.000 0.974 324 E CA 0.691 57.095 56.400 0.006 0.000 0.806 324 E CB 0.096 29.818 29.700 0.036 0.000 0.769 324 E HN 0.197 nan 8.360 nan 0.000 0.451 325 M N 0.494 119.996 119.600 -0.163 0.000 2.358 325 M HA -0.053 4.428 4.480 0.001 0.000 0.264 325 M C 0.268 176.398 176.300 -0.284 0.000 1.064 325 M CA 1.138 56.327 55.300 -0.185 0.000 1.093 325 M CB -0.009 32.499 32.600 -0.153 0.000 1.401 325 M HN -0.103 nan 8.290 nan 0.000 0.440 326 K N -0.136 119.989 120.400 -0.460 0.000 2.950 326 K HA 0.399 4.719 4.320 0.001 0.000 0.199 326 K C -2.762 173.620 176.600 -0.364 0.000 1.144 326 K CA -1.153 54.857 56.287 -0.463 0.000 0.983 326 K CB 1.226 33.279 32.500 -0.745 0.000 1.187 326 K HN -0.004 nan 8.250 nan 0.000 0.595 327 P HA 0.184 nan 4.420 nan 0.000 0.282 327 P C 0.517 177.783 177.300 -0.055 0.000 1.286 327 P CA -0.554 62.525 63.100 -0.034 0.000 0.777 327 P CB 0.595 32.284 31.700 -0.019 0.000 1.184 335 Y N 0.982 121.238 120.300 -0.074 0.000 2.376 335 Y HA 0.632 5.182 4.550 0.001 0.000 0.340 335 Y C -2.360 173.439 175.900 -0.169 0.000 0.965 335 Y CA -2.372 55.672 58.100 -0.094 0.000 1.078 335 Y CB 1.526 39.941 38.460 -0.075 0.000 1.193 335 Y HN 0.496 nan 8.280 nan 0.000 0.452 336 P HA 0.088 nan 4.420 nan 0.000 0.261 336 P C -0.980 175.730 177.300 -0.984 0.000 1.203 336 P CA 0.214 62.825 63.100 -0.814 0.000 0.767 336 P CB 0.178 31.357 31.700 -0.868 0.000 0.785 337 T N 0.035 114.191 114.554 -0.664 0.000 2.771 337 T HA 0.472 4.822 4.350 0.001 0.000 0.281 337 T C -0.180 174.212 174.700 -0.512 0.000 0.982 337 T CA -0.634 61.189 62.100 -0.462 0.000 0.978 337 T CB 0.333 69.105 68.868 -0.161 0.000 0.930 337 T HN 0.033 nan 8.240 nan 0.000 0.447 338 F N 2.236 122.176 119.950 -0.017 0.000 2.975 338 F HA 0.647 5.175 4.527 0.001 0.000 0.311 338 F C 0.796 176.595 175.800 -0.003 0.000 1.239 338 F CA -0.916 57.073 58.000 -0.017 0.000 1.282 338 F CB -0.116 38.871 39.000 -0.021 0.000 1.071 338 F HN 0.923 nan 8.300 nan 0.000 0.516 339 A N 0.262 123.142 122.820 0.101 0.000 2.427 339 A HA 0.779 5.100 4.320 0.001 0.000 0.298 339 A C -2.649 174.958 177.584 0.038 0.000 1.036 339 A CA -1.680 50.400 52.037 0.073 0.000 0.701 339 A CB 0.762 19.799 19.000 0.061 0.000 1.250 339 A HN 0.079 nan 8.150 nan 0.000 0.412 340 P HA 0.071 nan 4.420 nan 0.000 0.265 340 P C 1.315 178.623 177.300 0.013 0.000 1.187 340 P CA -0.355 62.758 63.100 0.022 0.000 0.766 340 P CB 0.317 32.030 31.700 0.022 0.000 0.820 341 M N 2.006 121.610 119.600 0.006 0.000 2.113 341 M HA -0.272 4.208 4.480 0.001 0.000 0.255 341 M C 2.208 178.510 176.300 0.003 0.000 1.073 341 M CA 2.767 58.068 55.300 0.001 0.000 1.091 341 M CB -2.049 30.550 32.600 -0.002 0.000 1.309 341 M HN 0.714 nan 8.290 nan 0.000 0.407 342 H N -2.220 116.853 119.070 0.005 0.000 2.567 342 H HA 0.091 4.647 4.556 0.001 0.000 0.276 342 H C 1.902 177.234 175.328 0.007 0.000 1.016 342 H CA 1.845 57.896 56.048 0.005 0.000 1.186 342 H CB -2.047 27.718 29.762 0.004 0.000 1.351 342 H HN 0.834 nan 8.280 nan 0.000 0.605 343 H N -1.538 117.538 119.070 0.010 0.000 2.502 343 H HA 0.216 4.773 4.556 0.001 0.000 0.283 343 H C 1.432 176.767 175.328 0.011 0.000 1.015 343 H CA 1.269 57.326 56.048 0.013 0.000 1.298 343 H CB -1.249 28.525 29.762 0.020 0.000 1.411 343 H HN 1.252 nan 8.280 nan 0.000 0.556 344 H N -1.241 117.834 119.070 0.008 0.000 2.764 344 H HA 0.597 5.153 4.556 0.001 0.000 0.341 344 H C 0.425 175.755 175.328 0.004 0.000 1.072 344 H CA 0.500 56.551 56.048 0.005 0.000 1.444 344 H CB -1.062 28.700 29.762 0.001 0.000 1.458 344 H HN 1.254 nan 8.280 nan 0.000 0.572 345 H N 0.000 119.072 119.070 0.004 0.000 2.539 345 H HA 0.000 4.556 4.556 0.001 0.000 0.296 345 H CA 0.000 56.050 56.048 0.003 0.000 1.023 345 H CB 0.000 29.765 29.762 0.005 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496