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 1a7q_1_H DATA FIRST_RESID 201 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQL PGKGLEWLGM DATA SEQUENCE IWGDGNTAYN SALKSRLSIS KDNSKSQVFL EMDSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TVTVSS 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 175.929 176.000 -0.118 0.000 1.003 201 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 201 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 202 V N 2.506 122.259 119.914 -0.267 0.000 2.465 202 V HA 0.683 4.806 4.120 0.005 0.000 0.279 202 V C 0.205 176.183 176.094 -0.193 0.000 1.045 202 V CA 0.039 62.141 62.300 -0.330 0.000 0.938 202 V CB 1.411 32.640 31.823 -0.989 0.000 0.986 202 V HN 0.892 nan 8.190 nan 0.000 0.467 203 Q N 4.630 124.408 119.800 -0.037 0.000 2.331 203 Q HA 0.735 5.078 4.340 0.005 0.000 0.272 203 Q C -2.294 173.725 176.000 0.032 0.000 1.062 203 Q CA -0.803 54.998 55.803 -0.003 0.000 0.806 203 Q CB 2.169 30.898 28.738 -0.016 0.000 1.312 203 Q HN 0.608 nan 8.270 nan 0.000 0.431 204 L N 2.622 123.875 121.223 0.049 0.000 2.409 204 L HA 0.508 4.850 4.340 0.005 0.000 0.272 204 L C -0.909 175.981 176.870 0.034 0.000 0.980 204 L CA -0.243 54.614 54.840 0.029 0.000 0.826 204 L CB 2.260 44.332 42.059 0.022 0.000 1.268 204 L HN 0.654 nan 8.230 nan 0.000 0.407 205 Q N 2.401 122.208 119.800 0.012 0.000 2.274 205 Q HA 0.472 4.815 4.340 0.005 0.000 0.268 205 Q C -1.246 174.779 176.000 0.041 0.000 1.015 205 Q CA -0.844 54.980 55.803 0.035 0.000 0.775 205 Q CB 2.869 31.623 28.738 0.027 0.000 1.256 205 Q HN 0.474 nan 8.270 nan 0.000 0.442 206 E N 1.185 121.430 120.200 0.075 0.000 2.266 206 E HA 0.408 4.761 4.350 0.005 0.000 0.277 206 E C -0.908 175.753 176.600 0.101 0.000 1.018 206 E CA -0.342 56.133 56.400 0.126 0.000 0.840 206 E CB 1.371 31.178 29.700 0.178 0.000 1.082 206 E HN 0.475 nan 8.360 nan 0.000 0.395 207 S N 0.508 116.271 115.700 0.106 0.000 2.557 207 S HA 0.869 5.342 4.470 0.005 0.000 0.291 207 S C -0.119 174.516 174.600 0.058 0.000 1.116 207 S CA -0.944 57.297 58.200 0.069 0.000 0.992 207 S CB 1.807 65.043 63.200 0.059 0.000 1.028 207 S HN 0.570 nan 8.310 nan 0.000 0.484 208 G N 1.138 109.954 108.800 0.026 0.000 3.015 208 G HA2 0.737 4.700 3.960 0.005 0.000 0.281 208 G HA3 0.737 4.700 3.960 0.005 0.000 0.281 208 G C -2.162 172.724 174.900 -0.023 0.000 1.386 208 G CA -1.486 43.604 45.100 -0.017 0.000 0.959 208 G HN 0.530 nan 8.290 nan 0.000 0.522 209 P HA 0.166 nan 4.420 nan 0.000 0.236 209 P C 1.317 178.601 177.300 -0.027 0.000 1.177 209 P CA 1.317 64.393 63.100 -0.041 0.000 0.773 209 P CB 0.488 32.151 31.700 -0.061 0.000 0.878 210 G N 0.531 109.318 108.800 -0.021 0.000 2.588 210 G HA2 -0.251 3.712 3.960 0.005 0.000 0.273 210 G HA3 -0.251 3.712 3.960 0.005 0.000 0.273 210 G C -0.732 174.163 174.900 -0.008 0.000 1.211 210 G CA -0.099 44.997 45.100 -0.006 0.000 0.958 210 G HN 0.317 nan 8.290 nan 0.000 0.543 211 L N 1.167 122.386 121.223 -0.007 0.000 2.357 211 L HA 0.731 5.074 4.340 0.005 0.000 0.273 211 L C 0.727 177.587 176.870 -0.017 0.000 1.080 211 L CA -0.123 54.714 54.840 -0.006 0.000 0.803 211 L CB 1.602 43.660 42.059 -0.001 0.000 1.174 211 L HN 1.342 nan 8.230 nan 0.000 0.443 212 V N -0.549 119.354 119.914 -0.019 0.000 3.012 212 V HA 0.933 5.056 4.120 0.005 0.000 0.307 212 V C -0.420 175.663 176.094 -0.018 0.000 1.166 212 V CA -1.169 61.114 62.300 -0.028 0.000 0.974 212 V CB 1.203 32.996 31.823 -0.050 0.000 1.040 212 V HN 0.876 nan 8.190 nan 0.000 0.428 213 A N 3.373 126.181 122.820 -0.020 0.000 2.322 213 A HA 0.912 5.235 4.320 0.005 0.000 0.269 213 A C -2.408 175.168 177.584 -0.014 0.000 1.094 213 A CA -1.678 50.352 52.037 -0.011 0.000 0.807 213 A CB 0.005 18.998 19.000 -0.012 0.000 1.047 213 A HN 0.795 nan 8.150 nan 0.000 0.487 214 P HA 0.121 nan 4.420 nan 0.000 0.267 214 P C 0.549 177.847 177.300 -0.003 0.000 1.201 214 P CA 0.818 63.924 63.100 0.010 0.000 0.775 214 P CB 0.551 32.275 31.700 0.040 0.000 0.854 215 S N -2.563 113.130 115.700 -0.013 0.000 2.981 215 S HA -0.177 4.296 4.470 0.005 0.000 0.274 215 S C 0.699 175.271 174.600 -0.047 0.000 1.297 215 S CA 1.154 59.339 58.200 -0.024 0.000 1.266 215 S CB -1.224 61.975 63.200 -0.002 0.000 1.542 215 S HN 0.593 nan 8.310 nan 0.000 0.674 216 Q N 0.461 120.228 119.800 -0.054 0.000 2.177 216 Q HA 0.771 5.114 4.340 0.005 0.000 0.183 216 Q C 0.581 176.529 176.000 -0.087 0.000 1.040 216 Q CA 0.507 56.273 55.803 -0.061 0.000 1.089 216 Q CB 0.471 29.177 28.738 -0.054 0.000 1.130 216 Q HN 0.546 nan 8.270 nan 0.000 0.575 217 S N 0.470 116.118 115.700 -0.087 0.000 2.681 217 S HA 0.692 5.165 4.470 0.005 0.000 0.299 217 S C -0.619 173.908 174.600 -0.121 0.000 1.113 217 S CA -0.606 57.529 58.200 -0.109 0.000 1.013 217 S CB 0.874 64.014 63.200 -0.100 0.000 1.076 217 S HN 0.353 nan 8.310 nan 0.000 0.534 218 L N 1.138 122.269 121.223 -0.152 0.000 2.370 218 L HA 0.923 5.266 4.340 0.005 0.000 0.266 218 L C -0.678 176.077 176.870 -0.193 0.000 1.002 218 L CA -0.481 54.251 54.840 -0.181 0.000 0.818 218 L CB 1.425 43.345 42.059 -0.231 0.000 1.325 218 L HN 0.702 nan 8.230 nan 0.000 0.418 219 S N 4.807 120.401 115.700 -0.176 0.000 2.614 219 S HA 0.788 5.261 4.470 0.005 0.000 0.288 219 S C -0.942 173.572 174.600 -0.145 0.000 1.137 219 S CA -0.557 57.549 58.200 -0.156 0.000 0.992 219 S CB 0.898 64.032 63.200 -0.110 0.000 1.026 219 S HN 0.576 nan 8.310 nan 0.000 0.486 220 I N 3.254 123.711 120.570 -0.189 0.000 2.603 220 I HA 0.436 4.609 4.170 0.005 0.000 0.300 220 I C -0.143 176.030 176.117 0.094 0.000 1.017 220 I CA -0.589 60.645 61.300 -0.109 0.000 1.098 220 I CB 2.569 40.419 38.000 -0.249 0.000 1.279 220 I HN 0.499 nan 8.210 nan 0.000 0.437 221 T N 3.660 118.338 114.554 0.208 0.000 2.797 221 T HA 0.226 4.579 4.350 0.005 0.000 0.279 221 T C -0.894 173.954 174.700 0.247 0.000 0.991 221 T CA -0.354 61.899 62.100 0.255 0.000 0.979 221 T CB 1.184 70.181 68.868 0.217 0.000 0.943 221 T HN 0.637 nan 8.240 nan 0.000 0.444 222 c N 4.746 123.458 118.600 0.187 0.000 2.251 222 c HA 0.612 5.185 4.570 0.005 0.000 0.323 222 c C 0.411 174.444 174.090 -0.096 0.000 1.241 222 c CA -0.294 56.042 56.329 0.013 0.000 1.601 222 c CB -1.403 40.965 42.510 -0.236 0.000 2.251 222 c HN 0.908 nan 8.230 nan 0.000 0.488 223 T N 5.951 120.464 114.554 -0.069 0.000 2.767 223 T HA 0.482 4.835 4.350 0.005 0.000 0.288 223 T C 0.055 174.677 174.700 -0.129 0.000 0.963 223 T CA -0.281 61.756 62.100 -0.105 0.000 1.019 223 T CB 1.083 69.918 68.868 -0.055 0.000 0.923 223 T HN 0.936 nan 8.240 nan 0.000 0.468 224 V N 1.327 121.115 119.914 -0.210 0.000 2.630 224 V HA 0.919 5.042 4.120 0.005 0.000 0.305 224 V C -0.297 175.590 176.094 -0.345 0.000 1.046 224 V CA -0.492 61.633 62.300 -0.292 0.000 0.934 224 V CB 1.950 33.488 31.823 -0.476 0.000 1.003 224 V HN 0.780 nan 8.190 nan 0.000 0.451 225 S N 2.051 117.577 115.700 -0.290 0.000 2.549 225 S HA 0.829 5.302 4.470 0.005 0.000 0.280 225 S C 0.690 175.179 174.600 -0.184 0.000 1.109 225 S CA 0.181 58.246 58.200 -0.225 0.000 0.905 225 S CB 1.411 64.544 63.200 -0.112 0.000 1.081 225 S HN 2.316 nan 8.310 nan 0.000 0.477 226 G N 1.241 109.945 108.800 -0.160 0.000 2.176 226 G HA2 -0.202 3.761 3.960 0.005 0.000 0.253 226 G HA3 -0.202 3.761 3.960 0.005 0.000 0.253 226 G C -0.186 174.725 174.900 0.018 0.000 0.979 226 G CA 0.752 45.818 45.100 -0.058 0.000 0.641 226 G HN 1.288 nan 8.290 nan 0.000 0.530 227 F N -1.119 118.744 119.950 -0.145 0.000 2.741 227 F HA 0.834 5.364 4.527 0.005 0.000 0.313 227 F C -0.419 175.359 175.800 -0.036 0.000 1.153 227 F CA -1.080 56.851 58.000 -0.115 0.000 0.931 227 F CB 1.113 39.910 39.000 -0.339 0.000 1.335 227 F HN 0.323 nan 8.300 nan 0.000 0.460 228 S N 1.322 117.118 115.700 0.159 0.000 2.480 228 S HA 0.466 4.939 4.470 0.005 0.000 0.286 228 S C 0.558 175.303 174.600 0.241 0.000 1.180 228 S CA -0.751 57.504 58.200 0.093 0.000 1.075 228 S CB 0.734 64.025 63.200 0.152 0.000 0.996 228 S HN 0.789 nan 8.310 nan 0.000 0.487 229 L N 3.966 125.215 121.223 0.044 0.000 2.551 229 L HA -0.003 4.340 4.340 0.005 0.000 0.228 229 L C 2.443 179.399 176.870 0.144 0.000 1.153 229 L CA 1.151 56.063 54.840 0.120 0.000 0.851 229 L CB -0.613 41.445 42.059 -0.002 0.000 0.959 229 L HN 0.854 nan 8.230 nan 0.000 0.451 230 T N -5.128 109.496 114.554 0.116 0.000 3.067 230 T HA 0.029 4.382 4.350 0.005 0.000 0.257 230 T C 1.723 176.461 174.700 0.064 0.000 1.105 230 T CA 0.683 62.832 62.100 0.081 0.000 1.104 230 T CB 0.105 69.003 68.868 0.050 0.000 0.925 230 T HN 0.306 nan 8.240 nan 0.000 0.498 231 G N -0.658 108.194 108.800 0.086 0.000 2.744 231 G HA2 0.370 4.333 3.960 0.005 0.000 0.211 231 G HA3 0.370 4.333 3.960 0.005 0.000 0.211 231 G C -0.157 174.489 174.900 -0.423 0.000 1.146 231 G CA -0.164 44.858 45.100 -0.130 0.000 0.787 231 G HN 0.530 nan 8.290 nan 0.000 0.534 232 Y N -1.300 119.065 120.300 0.108 0.000 2.634 232 Y HA 0.630 5.183 4.550 0.005 0.000 0.340 232 Y C 0.617 176.536 175.900 0.030 0.000 1.058 232 Y CA -0.996 57.125 58.100 0.036 0.000 1.081 232 Y CB 1.370 39.799 38.460 -0.051 0.000 1.295 232 Y HN 0.065 nan 8.280 nan 0.000 0.487 233 G N 0.070 108.929 108.800 0.099 0.000 2.434 233 G HA2 0.572 4.535 3.960 0.005 0.000 0.330 233 G HA3 0.572 4.535 3.960 0.005 0.000 0.330 233 G C -1.756 173.067 174.900 -0.129 0.000 1.155 233 G CA -0.684 44.354 45.100 -0.102 0.000 0.917 233 G HN 0.387 nan 8.290 nan 0.000 0.493 234 V N 2.089 121.888 119.914 -0.192 0.000 2.443 234 V HA 0.327 4.450 4.120 0.005 0.000 0.293 234 V C -0.285 175.597 176.094 -0.353 0.000 1.021 234 V CA -1.031 61.104 62.300 -0.274 0.000 0.848 234 V CB 1.298 32.974 31.823 -0.245 0.000 0.998 234 V HN 0.728 nan 8.190 nan 0.000 0.424 235 N N 2.941 121.393 118.700 -0.415 0.000 2.466 235 N HA 0.480 5.223 4.740 0.005 0.000 0.294 235 N C -1.444 173.783 175.510 -0.472 0.000 1.129 235 N CA -0.513 52.331 53.050 -0.343 0.000 0.931 235 N CB 2.091 40.459 38.487 -0.198 0.000 1.193 235 N HN 0.535 nan 8.380 nan 0.000 0.500 236 W N 1.024 122.123 121.300 -0.335 0.000 2.529 236 W HA 0.487 5.150 4.660 0.005 0.000 0.321 236 W C -0.598 175.798 176.519 -0.205 0.000 1.047 236 W CA -0.524 56.705 57.345 -0.193 0.000 1.216 236 W CB 1.301 30.683 29.460 -0.130 0.000 1.357 236 W HN -0.006 nan 8.180 nan 0.000 0.489 237 V N 4.416 124.463 119.914 0.222 0.000 2.656 237 V HA 0.617 4.740 4.120 0.005 0.000 0.307 237 V C -0.186 176.103 176.094 0.325 0.000 1.051 237 V CA -1.302 61.152 62.300 0.256 0.000 0.893 237 V CB 1.688 33.716 31.823 0.342 0.000 0.999 237 V HN 0.599 nan 8.190 nan 0.000 0.426 238 R N 2.933 123.520 120.500 0.145 0.000 2.892 238 R HA 0.826 5.169 4.340 0.005 0.000 0.265 238 R C -0.957 175.366 176.300 0.040 0.000 1.025 238 R CA -0.962 55.079 56.100 -0.099 0.000 0.982 238 R CB 2.151 32.071 30.300 -0.635 0.000 1.185 238 R HN 0.622 nan 8.270 nan 0.000 0.484 239 Q N 2.363 122.160 119.800 -0.005 0.000 2.337 239 Q HA 0.337 4.680 4.340 0.005 0.000 0.264 239 Q C -1.200 174.792 176.000 -0.015 0.000 1.007 239 Q CA -0.622 55.221 55.803 0.066 0.000 0.727 239 Q CB 1.466 30.331 28.738 0.213 0.000 1.256 239 Q HN 0.591 nan 8.270 nan 0.000 0.467 240 L N 4.673 125.892 121.223 -0.007 0.000 2.417 240 L HA 0.409 4.752 4.340 0.005 0.000 0.268 240 L C -1.988 174.890 176.870 0.014 0.000 1.158 240 L CA -2.018 52.820 54.840 -0.004 0.000 0.819 240 L CB 0.315 42.380 42.059 0.010 0.000 1.112 240 L HN 0.528 nan 8.230 nan 0.000 0.458 241 P HA -0.007 nan 4.420 nan 0.000 0.261 241 P C 0.772 178.084 177.300 0.020 0.000 1.183 241 P CA 0.722 63.834 63.100 0.020 0.000 0.761 241 P CB 0.453 32.166 31.700 0.021 0.000 0.785 242 G N 2.012 110.823 108.800 0.020 0.000 2.175 242 G HA2 -0.290 3.673 3.960 0.005 0.000 0.265 242 G HA3 -0.290 3.673 3.960 0.005 0.000 0.265 242 G C 0.306 175.217 174.900 0.017 0.000 0.979 242 G CA 0.405 45.515 45.100 0.017 0.000 0.663 242 G HN 0.541 nan 8.290 nan 0.000 0.533 243 K N -0.529 119.884 120.400 0.022 0.000 2.296 243 K HA 0.661 4.984 4.320 0.005 0.000 0.243 243 K C 1.140 177.755 176.600 0.026 0.000 1.082 243 K CA -0.490 55.811 56.287 0.023 0.000 0.929 243 K CB 0.744 33.260 32.500 0.026 0.000 1.353 243 K HN 0.194 nan 8.250 nan 0.000 0.536 244 G N 0.320 109.139 108.800 0.031 0.000 2.543 244 G HA2 0.425 4.388 3.960 0.005 0.000 0.267 244 G HA3 0.425 4.388 3.960 0.005 0.000 0.267 244 G C -0.486 174.448 174.900 0.056 0.000 1.406 244 G CA -0.801 44.319 45.100 0.034 0.000 1.048 244 G HN 0.262 nan 8.290 nan 0.000 0.548 245 L N -0.017 121.246 121.223 0.066 0.000 2.350 245 L HA 0.429 4.772 4.340 0.005 0.000 0.275 245 L C 0.155 177.110 176.870 0.141 0.000 1.099 245 L CA -0.244 54.665 54.840 0.114 0.000 0.808 245 L CB 1.448 43.571 42.059 0.108 0.000 1.149 245 L HN 0.584 nan 8.230 nan 0.000 0.442 246 E N 2.346 122.643 120.200 0.163 0.000 2.218 246 E HA 0.132 4.485 4.350 0.005 0.000 0.263 246 E C -1.491 175.254 176.600 0.241 0.000 0.879 246 E CA -0.797 55.711 56.400 0.180 0.000 0.762 246 E CB 1.174 30.945 29.700 0.118 0.000 1.166 246 E HN 0.467 nan 8.360 nan 0.000 0.415 247 W N 6.630 127.993 121.300 0.105 0.000 2.308 247 W HA 0.133 4.795 4.660 0.004 0.000 0.324 247 W C -0.255 176.341 176.519 0.127 0.000 1.387 247 W CA 0.076 57.484 57.345 0.106 0.000 1.250 247 W CB 0.538 30.043 29.460 0.076 0.000 1.257 247 W HN 0.696 nan 8.180 nan 0.000 0.554 248 L N 5.154 126.111 121.223 -0.444 0.000 2.362 248 L HA 0.493 4.836 4.340 0.005 0.000 0.204 248 L C 1.316 177.770 176.870 -0.693 0.000 1.060 248 L CA 0.673 55.313 54.840 -0.334 0.000 0.827 248 L CB -0.481 41.535 42.059 -0.071 0.000 1.027 248 L HN 0.633 nan 8.230 nan 0.000 0.474 249 G N -0.105 107.913 108.800 -1.302 0.000 2.317 249 G HA2 0.438 4.401 3.960 0.005 0.000 0.293 249 G HA3 0.438 4.401 3.960 0.005 0.000 0.293 249 G C -1.549 172.871 174.900 -0.800 0.000 1.287 249 G CA -0.276 44.080 45.100 -1.241 0.000 0.850 249 G HN -0.020 nan 8.290 nan 0.000 0.515 250 M N -1.346 117.990 119.600 -0.439 0.000 2.773 250 M HA 0.855 5.338 4.480 0.005 0.000 0.270 250 M C -1.951 174.209 176.300 -0.234 0.000 1.238 250 M CA -1.048 54.103 55.300 -0.249 0.000 0.832 250 M CB 2.480 34.964 32.600 -0.192 0.000 1.672 250 M HN 0.814 nan 8.290 nan 0.000 0.480 251 I N 1.401 121.856 120.570 -0.191 0.000 2.478 251 I HA 0.577 4.750 4.170 0.005 0.000 0.287 251 I C -1.597 174.458 176.117 -0.103 0.000 1.042 251 I CA -0.239 61.012 61.300 -0.081 0.000 1.067 251 I CB 1.438 39.454 38.000 0.027 0.000 1.233 251 I HN 0.844 nan 8.210 nan 0.000 0.431 252 W N 4.731 126.041 121.300 0.017 0.000 2.030 252 W HA 0.407 5.070 4.660 0.004 0.000 0.360 252 W C 1.698 178.228 176.519 0.019 0.000 1.370 252 W CA 0.315 57.667 57.345 0.012 0.000 1.433 252 W CB 0.499 29.961 29.460 0.002 0.000 1.204 252 W HN 0.633 nan 8.180 nan 0.000 0.649 253 G N 0.322 109.295 108.800 0.289 0.000 2.450 253 G HA2 -0.302 3.661 3.960 0.005 0.000 0.220 253 G HA3 -0.302 3.661 3.960 0.005 0.000 0.220 253 G C 0.955 175.939 174.900 0.140 0.000 1.130 253 G CA 1.364 46.565 45.100 0.169 0.000 0.760 253 G HN 0.615 nan 8.290 nan 0.000 0.557 254 D N -0.693 119.803 120.400 0.160 0.000 2.328 254 D HA 0.219 4.862 4.640 0.005 0.000 0.226 254 D C 1.687 178.053 176.300 0.110 0.000 1.066 254 D CA 0.674 54.733 54.000 0.098 0.000 0.861 254 D CB -0.455 40.374 40.800 0.047 0.000 0.912 254 D HN 0.499 nan 8.370 nan 0.000 0.521 255 G N -0.035 108.854 108.800 0.148 0.000 2.195 255 G HA2 -0.275 3.688 3.960 0.005 0.000 0.246 255 G HA3 -0.275 3.688 3.960 0.005 0.000 0.246 255 G C 0.173 175.169 174.900 0.161 0.000 0.984 255 G CA -0.126 45.055 45.100 0.134 0.000 0.633 255 G HN 0.422 nan 8.290 nan 0.000 0.525 256 N N 1.419 120.243 118.700 0.207 0.000 2.482 256 N HA 0.463 5.206 4.740 0.005 0.000 0.260 256 N C 0.537 176.222 175.510 0.291 0.000 1.236 256 N CA 1.221 54.407 53.050 0.227 0.000 0.938 256 N CB 1.054 39.655 38.487 0.190 0.000 1.128 256 N HN 0.634 nan 8.380 nan 0.000 0.448 257 T N -2.486 112.186 114.554 0.197 0.000 2.930 257 T HA 0.840 5.193 4.350 0.005 0.000 0.290 257 T C -0.713 173.989 174.700 0.004 0.000 1.052 257 T CA -0.931 61.189 62.100 0.033 0.000 1.017 257 T CB 2.043 70.843 68.868 -0.112 0.000 1.137 257 T HN 0.549 nan 8.240 nan 0.000 0.511 258 A N 0.803 123.478 122.820 -0.241 0.000 2.572 258 A HA 0.811 5.134 4.320 0.005 0.000 0.295 258 A C -2.017 175.335 177.584 -0.388 0.000 1.072 258 A CA -0.978 51.030 52.037 -0.048 0.000 0.691 258 A CB 1.187 20.366 19.000 0.298 0.000 1.291 258 A HN 0.823 nan 8.150 nan 0.000 0.404 259 Y N 0.395 120.838 120.300 0.237 0.000 2.609 259 Y HA 0.439 4.992 4.550 0.005 0.000 0.342 259 Y C 0.419 176.492 175.900 0.288 0.000 1.058 259 Y CA -1.015 57.152 58.100 0.112 0.000 1.055 259 Y CB 1.413 39.913 38.460 0.066 0.000 1.292 259 Y HN 0.749 nan 8.280 nan 0.000 0.476 260 N N 0.699 119.616 118.700 0.361 0.000 2.454 260 N HA -0.034 4.709 4.740 0.005 0.000 0.260 260 N C 0.544 176.227 175.510 0.289 0.000 1.218 260 N CA 0.758 54.048 53.050 0.400 0.000 0.904 260 N CB 1.354 40.005 38.487 0.272 0.000 1.065 260 N HN 0.768 nan 8.380 nan 0.000 0.462 261 S N 3.534 119.384 115.700 0.251 0.000 2.359 261 S HA -0.197 4.276 4.470 0.005 0.000 0.223 261 S C 1.867 176.544 174.600 0.128 0.000 1.039 261 S CA 1.730 60.034 58.200 0.174 0.000 1.042 261 S CB -0.449 62.837 63.200 0.143 0.000 0.915 261 S HN 0.808 nan 8.310 nan 0.000 0.439 262 A N 0.728 123.622 122.820 0.123 0.000 1.933 262 A HA 0.019 4.342 4.320 0.005 0.000 0.218 262 A C 1.976 179.609 177.584 0.083 0.000 1.175 262 A CA 1.252 53.346 52.037 0.095 0.000 0.628 262 A CB -0.497 18.562 19.000 0.098 0.000 0.814 262 A HN 0.481 nan 8.150 nan 0.000 0.444 263 L N -1.484 119.793 121.223 0.089 0.000 2.585 263 L HA 0.091 4.434 4.340 0.005 0.000 0.226 263 L C 2.106 178.975 176.870 -0.003 0.000 1.113 263 L CA 0.294 55.167 54.840 0.054 0.000 0.876 263 L CB -0.116 41.988 42.059 0.075 0.000 1.072 263 L HN 0.396 nan 8.230 nan 0.000 0.468 264 K N 1.031 121.431 120.400 -0.001 0.000 2.097 264 K HA -0.286 4.037 4.320 0.005 0.000 0.214 264 K C 2.166 178.639 176.600 -0.212 0.000 1.052 264 K CA 2.211 58.424 56.287 -0.123 0.000 0.932 264 K CB -0.060 32.430 32.500 -0.016 0.000 0.716 264 K HN 0.397 nan 8.250 nan 0.000 0.455 265 S N -0.262 115.377 115.700 -0.102 0.000 2.515 265 S HA -0.020 4.453 4.470 0.005 0.000 0.231 265 S C 1.435 175.968 174.600 -0.112 0.000 0.987 265 S CA 0.363 58.502 58.200 -0.102 0.000 0.936 265 S CB -0.022 63.151 63.200 -0.046 0.000 0.766 265 S HN 0.321 nan 8.310 nan 0.000 0.528 266 R N -0.001 120.435 120.500 -0.108 0.000 2.397 266 R HA 0.450 4.793 4.340 0.005 0.000 0.241 266 R C -0.303 175.913 176.300 -0.140 0.000 0.914 266 R CA -0.043 55.992 56.100 -0.108 0.000 1.071 266 R CB 0.226 30.476 30.300 -0.083 0.000 1.116 266 R HN 0.374 nan 8.270 nan 0.000 0.524 267 L N 0.572 121.677 121.223 -0.196 0.000 2.330 267 L HA 0.465 4.808 4.340 0.005 0.000 0.271 267 L C -0.376 176.345 176.870 -0.249 0.000 1.013 267 L CA -0.642 54.082 54.840 -0.194 0.000 0.816 267 L CB 2.182 44.164 42.059 -0.128 0.000 1.287 267 L HN -0.085 nan 8.230 nan 0.000 0.435 268 S N 2.489 118.149 115.700 -0.066 0.000 2.546 268 S HA 0.671 5.144 4.470 0.005 0.000 0.272 268 S C -0.840 173.832 174.600 0.120 0.000 1.140 268 S CA -0.566 57.668 58.200 0.056 0.000 0.920 268 S CB 2.025 65.240 63.200 0.025 0.000 1.083 268 S HN 0.367 nan 8.310 nan 0.000 0.476 269 I N 2.485 123.214 120.570 0.264 0.000 2.545 269 I HA 0.699 4.872 4.170 0.005 0.000 0.292 269 I C 0.002 176.239 176.117 0.200 0.000 1.040 269 I CA -0.261 61.141 61.300 0.170 0.000 1.068 269 I CB 2.225 40.299 38.000 0.123 0.000 1.251 269 I HN 0.856 nan 8.210 nan 0.000 0.424 270 S N 4.925 120.774 115.700 0.250 0.000 2.752 270 S HA 0.824 5.297 4.470 0.005 0.000 0.284 270 S C -1.297 173.493 174.600 0.317 0.000 1.189 270 S CA -0.868 57.492 58.200 0.266 0.000 0.835 270 S CB 2.632 65.980 63.200 0.248 0.000 1.192 270 S HN 0.727 nan 8.310 nan 0.000 0.506 271 K N -0.457 120.120 120.400 0.294 0.000 2.607 271 K HA 0.580 4.903 4.320 0.005 0.000 0.287 271 K C -2.421 174.317 176.600 0.231 0.000 0.996 271 K CA -0.762 55.619 56.287 0.156 0.000 0.876 271 K CB 1.558 34.077 32.500 0.031 0.000 1.496 271 K HN 0.494 nan 8.250 nan 0.000 0.415 272 D N 0.998 121.496 120.400 0.164 0.000 2.440 272 D HA 0.237 4.880 4.640 0.005 0.000 0.252 272 D C -0.277 176.050 176.300 0.045 0.000 1.180 272 D CA -0.408 53.689 54.000 0.162 0.000 0.894 272 D CB 1.113 42.071 40.800 0.264 0.000 1.111 272 D HN 0.585 nan 8.370 nan 0.000 0.544 273 N N 1.181 119.905 118.700 0.039 0.000 2.166 273 N HA -0.166 4.577 4.740 0.005 0.000 0.186 273 N C 1.764 177.270 175.510 -0.007 0.000 1.019 273 N CA 1.089 54.141 53.050 0.004 0.000 0.856 273 N CB 0.124 38.621 38.487 0.017 0.000 0.993 273 N HN 0.488 nan 8.380 nan 0.000 0.426 274 S N 0.446 116.156 115.700 0.016 0.000 2.406 274 S HA -0.049 4.424 4.470 0.005 0.000 0.228 274 S C 1.950 176.549 174.600 -0.002 0.000 1.020 274 S CA 1.379 59.583 58.200 0.006 0.000 0.965 274 S CB -0.148 63.061 63.200 0.016 0.000 0.798 274 S HN 0.389 nan 8.310 nan 0.000 0.488 275 K N 0.482 120.890 120.400 0.014 0.000 2.393 275 K HA 0.460 4.783 4.320 0.005 0.000 0.193 275 K C 1.117 177.691 176.600 -0.043 0.000 1.026 275 K CA 0.674 56.968 56.287 0.012 0.000 1.064 275 K CB -0.973 31.573 32.500 0.077 0.000 0.833 275 K HN 0.484 nan 8.250 nan 0.000 0.521 276 S N 0.469 116.121 115.700 -0.080 0.000 3.749 276 S HA -0.149 4.324 4.470 0.005 0.000 0.348 276 S C -0.479 174.004 174.600 -0.196 0.000 1.045 276 S CA 1.011 59.116 58.200 -0.159 0.000 1.051 276 S CB -1.375 61.716 63.200 -0.182 0.000 0.898 276 S HN 0.839 nan 8.310 nan 0.000 0.472 277 Q N -0.219 119.450 119.800 -0.219 0.000 2.372 277 Q HA 0.700 5.043 4.340 0.005 0.000 0.273 277 Q C -0.764 174.827 176.000 -0.682 0.000 1.078 277 Q CA -0.850 54.697 55.803 -0.426 0.000 0.806 277 Q CB 2.390 30.834 28.738 -0.489 0.000 1.332 277 Q HN 0.213 nan 8.270 nan 0.000 0.435 278 V N 2.419 121.939 119.914 -0.656 0.000 2.628 278 V HA 0.595 4.718 4.120 0.005 0.000 0.306 278 V C -1.042 174.779 176.094 -0.454 0.000 1.045 278 V CA -0.662 61.383 62.300 -0.425 0.000 0.905 278 V CB 1.097 32.859 31.823 -0.101 0.000 0.997 278 V HN 0.563 nan 8.190 nan 0.000 0.436 279 F N 3.943 124.054 119.950 0.269 0.000 2.561 279 F HA 0.798 5.327 4.527 0.004 0.000 0.321 279 F C -0.378 175.373 175.800 -0.081 0.000 1.065 279 F CA -0.976 57.098 58.000 0.123 0.000 0.934 279 F CB 1.838 40.848 39.000 0.017 0.000 1.215 279 F HN 0.335 nan 8.300 nan 0.000 0.471 280 L N 1.835 122.882 121.223 -0.294 0.000 2.385 280 L HA 0.633 4.976 4.340 0.005 0.000 0.273 280 L C -1.229 175.414 176.870 -0.379 0.000 0.990 280 L CA -0.124 54.290 54.840 -0.709 0.000 0.821 280 L CB 1.855 42.905 42.059 -1.683 0.000 1.279 280 L HN 0.689 nan 8.230 nan 0.000 0.412 281 E N 5.785 125.829 120.200 -0.260 0.000 2.272 281 E HA 0.542 4.895 4.350 0.005 0.000 0.269 281 E C -1.374 175.110 176.600 -0.193 0.000 0.877 281 E CA -0.658 55.621 56.400 -0.201 0.000 0.755 281 E CB 2.743 32.363 29.700 -0.133 0.000 1.192 281 E HN 0.603 nan 8.360 nan 0.000 0.422 282 M N 2.477 121.958 119.600 -0.198 0.000 2.267 282 M HA 0.290 4.773 4.480 0.005 0.000 0.289 282 M C -1.794 174.409 176.300 -0.162 0.000 1.043 282 M CA -0.694 54.502 55.300 -0.173 0.000 0.928 282 M CB 1.825 34.316 32.600 -0.181 0.000 1.613 282 M HN 0.456 nan 8.290 nan 0.000 0.450 283 D N 2.505 122.817 120.400 -0.146 0.000 2.340 283 D HA 0.484 5.127 4.640 0.005 0.000 0.251 283 D C 0.241 176.436 176.300 -0.175 0.000 1.080 283 D CA 0.798 54.717 54.000 -0.135 0.000 0.971 283 D CB 1.543 42.278 40.800 -0.109 0.000 1.137 283 D HN 0.975 nan 8.370 nan 0.000 0.475 284 S N 0.675 116.283 115.700 -0.152 0.000 3.405 284 S HA -0.206 4.267 4.470 0.005 0.000 0.373 284 S C 0.446 174.805 174.600 -0.402 0.000 0.939 284 S CA 0.354 58.444 58.200 -0.184 0.000 1.295 284 S CB -1.928 61.204 63.200 -0.113 0.000 0.919 284 S HN 0.377 nan 8.310 nan 0.000 0.535 285 L N 3.253 124.307 121.223 -0.281 0.000 2.485 285 L HA 0.325 4.668 4.340 0.005 0.000 0.275 285 L C 0.916 177.639 176.870 -0.245 0.000 1.207 285 L CA -0.285 54.381 54.840 -0.290 0.000 0.855 285 L CB 0.375 42.352 42.059 -0.136 0.000 1.114 285 L HN 0.596 nan 8.230 nan 0.000 0.485 286 H N -0.022 119.054 119.070 0.009 0.000 2.670 286 H HA 0.202 4.761 4.556 0.004 0.000 0.361 286 H C 0.891 176.231 175.328 0.021 0.000 1.169 286 H CA -0.538 55.518 56.048 0.014 0.000 1.198 286 H CB 1.607 31.380 29.762 0.018 0.000 1.700 286 H HN 0.663 nan 8.280 nan 0.000 0.542 287 T N -2.234 112.412 114.554 0.154 0.000 2.962 287 T HA -0.173 4.180 4.350 0.005 0.000 0.270 287 T C 0.815 175.572 174.700 0.095 0.000 1.088 287 T CA 1.297 63.452 62.100 0.091 0.000 1.127 287 T CB -0.317 68.588 68.868 0.060 0.000 0.883 287 T HN 0.588 nan 8.240 nan 0.000 0.493 288 D N 0.738 121.212 120.400 0.123 0.000 2.336 288 D HA 0.012 4.655 4.640 0.005 0.000 0.229 288 D C 0.958 177.327 176.300 0.114 0.000 1.061 288 D CA -0.026 54.034 54.000 0.100 0.000 0.875 288 D CB -0.326 40.520 40.800 0.076 0.000 0.904 288 D HN 0.259 nan 8.370 nan 0.000 0.525 289 D N 0.094 120.572 120.400 0.131 0.000 2.340 289 D HA -0.022 4.621 4.640 0.005 0.000 0.220 289 D C 0.055 176.464 176.300 0.182 0.000 1.039 289 D CA 0.365 54.456 54.000 0.151 0.000 0.866 289 D CB -0.036 40.829 40.800 0.109 0.000 0.913 289 D HN 0.129 nan 8.370 nan 0.000 0.523 290 T N 1.579 116.209 114.554 0.127 0.000 2.793 290 T HA 0.409 4.762 4.350 0.005 0.000 0.289 290 T C 0.262 175.018 174.700 0.094 0.000 0.956 290 T CA 0.092 62.262 62.100 0.118 0.000 1.177 290 T CB 0.704 69.615 68.868 0.072 0.000 0.897 290 T HN 0.158 nan 8.240 nan 0.000 0.533 291 A N 3.730 126.623 122.820 0.122 0.000 2.490 291 A HA 0.688 5.011 4.320 0.005 0.000 0.292 291 A C -0.980 176.581 177.584 -0.037 0.000 1.047 291 A CA -1.039 50.972 52.037 -0.042 0.000 0.632 291 A CB 1.023 19.869 19.000 -0.258 0.000 1.323 291 A HN 0.668 nan 8.150 nan 0.000 0.448 292 R N 0.145 120.549 120.500 -0.159 0.000 2.265 292 R HA 0.611 4.953 4.340 0.005 0.000 0.319 292 R C -1.803 174.275 176.300 -0.369 0.000 1.006 292 R CA -0.121 55.862 56.100 -0.194 0.000 0.880 292 R CB 0.444 30.588 30.300 -0.260 0.000 1.077 292 R HN 0.605 nan 8.270 nan 0.000 0.454 293 Y N 3.742 123.925 120.300 -0.196 0.000 2.341 293 Y HA 0.346 4.899 4.550 0.004 0.000 0.337 293 Y C -0.808 175.066 175.900 -0.044 0.000 1.014 293 Y CA -0.366 57.732 58.100 -0.002 0.000 1.111 293 Y CB 1.303 39.825 38.460 0.103 0.000 1.194 293 Y HN 0.468 nan 8.280 nan 0.000 0.462 294 Y N 1.484 122.014 120.300 0.384 0.000 2.485 294 Y HA 0.586 5.139 4.550 0.005 0.000 0.345 294 Y C -0.091 175.794 175.900 -0.024 0.000 0.998 294 Y CA -1.467 56.784 58.100 0.250 0.000 1.059 294 Y CB 1.528 40.191 38.460 0.339 0.000 1.234 294 Y HN 0.709 nan 8.280 nan 0.000 0.461 295 c N 0.661 119.171 118.600 -0.149 0.000 2.435 295 c HA 1.026 5.599 4.570 0.005 0.000 0.333 295 c C -0.199 173.607 174.090 -0.473 0.000 1.202 295 c CA -0.820 55.071 56.329 -0.731 0.000 1.830 295 c CB 0.331 42.114 42.510 -1.212 0.000 2.326 295 c HN 1.032 nan 8.230 nan 0.000 0.507 296 A N 2.774 125.198 122.820 -0.660 0.000 2.488 296 A HA 0.786 5.109 4.320 0.005 0.000 0.298 296 A C -0.590 176.658 177.584 -0.560 0.000 1.044 296 A CA -0.596 50.972 52.037 -0.781 0.000 0.693 296 A CB 1.038 19.051 19.000 -1.646 0.000 1.272 296 A HN 1.046 nan 8.150 nan 0.000 0.402 297 R N 1.199 121.438 120.500 -0.435 0.000 2.438 297 R HA 0.378 4.721 4.340 0.005 0.000 0.287 297 R C -0.321 175.797 176.300 -0.303 0.000 1.077 297 R CA 0.028 55.905 56.100 -0.371 0.000 1.034 297 R CB 0.633 30.605 30.300 -0.548 0.000 0.993 297 R HN 0.823 nan 8.270 nan 0.000 0.459 298 E N 3.455 123.524 120.200 -0.219 0.000 2.199 298 E HA 0.279 4.632 4.350 0.005 0.000 0.269 298 E C -1.349 175.241 176.600 -0.017 0.000 0.899 298 E CA -0.883 55.425 56.400 -0.154 0.000 0.772 298 E CB 1.174 30.741 29.700 -0.223 0.000 1.155 298 E HN 0.539 nan 8.360 nan 0.000 0.408 299 R N 4.361 124.855 120.500 -0.011 0.000 2.508 299 R HA 0.154 4.497 4.340 0.005 0.000 0.283 299 R C -1.387 174.897 176.300 -0.028 0.000 1.120 299 R CA -0.305 55.820 56.100 0.042 0.000 0.958 299 R CB 0.788 31.204 30.300 0.194 0.000 1.215 299 R HN 0.680 nan 8.270 nan 0.000 0.427 300 D N 5.306 125.637 120.400 -0.114 0.000 2.812 300 D HA -0.214 4.429 4.640 0.005 0.000 0.237 300 D C -0.724 175.569 176.300 -0.010 0.000 1.162 300 D CA 1.550 55.474 54.000 -0.127 0.000 0.740 300 D CB -0.994 39.825 40.800 0.033 0.000 1.000 300 D HN 0.758 nan 8.370 nan 0.000 0.416 301 Y N -2.391 117.936 120.300 0.046 0.000 3.234 301 Y HA -0.371 4.181 4.550 0.004 0.000 0.207 301 Y C 1.254 177.156 175.900 0.004 0.000 1.316 301 Y CA 1.456 59.569 58.100 0.022 0.000 1.309 301 Y CB -1.589 36.883 38.460 0.020 0.000 1.408 301 Y HN 0.650 nan 8.280 nan 0.000 0.544 302 R N -1.057 119.484 120.500 0.069 0.000 2.687 302 R HA 0.664 5.007 4.340 0.005 0.000 0.265 302 R C -1.773 174.519 176.300 -0.014 0.000 1.048 302 R CA -1.169 54.959 56.100 0.047 0.000 0.884 302 R CB 0.631 30.962 30.300 0.052 0.000 1.258 302 R HN 0.192 nan 8.270 nan 0.000 0.469 303 L N 3.181 124.410 121.223 0.010 0.000 2.297 303 L HA 0.274 4.617 4.340 0.005 0.000 0.277 303 L C 0.495 177.370 176.870 0.008 0.000 1.040 303 L CA -0.636 54.142 54.840 -0.102 0.000 0.867 303 L CB 1.249 43.161 42.059 -0.245 0.000 1.244 303 L HN 0.790 nan 8.230 nan 0.000 0.433 304 D N 1.009 121.361 120.400 -0.080 0.000 2.271 304 D HA -0.094 4.549 4.640 0.005 0.000 0.206 304 D C -0.011 176.103 176.300 -0.310 0.000 0.967 304 D CA 0.881 54.790 54.000 -0.153 0.000 0.867 304 D CB 0.134 40.826 40.800 -0.179 0.000 0.960 304 D HN 0.228 nan 8.370 nan 0.000 0.509 305 Y N -1.399 118.859 120.300 -0.070 0.000 2.442 305 Y HA 0.454 5.007 4.550 0.005 0.000 0.344 305 Y C -0.925 174.959 175.900 -0.027 0.000 0.976 305 Y CA -1.187 56.912 58.100 -0.002 0.000 1.040 305 Y CB 1.607 39.982 38.460 -0.142 0.000 1.228 305 Y HN -0.232 nan 8.280 nan 0.000 0.451 306 W N 0.820 122.145 121.300 0.042 0.000 2.864 306 W HA 0.710 5.373 4.660 0.005 0.000 0.343 306 W C 0.299 176.855 176.519 0.062 0.000 1.109 306 W CA -1.193 56.153 57.345 0.002 0.000 1.192 306 W CB 1.454 30.868 29.460 -0.077 0.000 1.426 306 W HN 0.678 nan 8.180 nan 0.000 0.529 307 G N 0.567 109.549 108.800 0.304 0.000 2.588 307 G HA2 0.192 4.155 3.960 0.005 0.000 0.281 307 G HA3 0.192 4.155 3.960 0.005 0.000 0.281 307 G C 0.241 175.358 174.900 0.362 0.000 1.236 307 G CA -0.318 44.930 45.100 0.247 0.000 0.969 307 G HN 0.422 nan 8.290 nan 0.000 0.504 308 Q N -0.428 119.525 119.800 0.255 0.000 2.425 308 Q HA 0.202 4.545 4.340 0.005 0.000 0.204 308 Q C 1.260 177.396 176.000 0.226 0.000 0.933 308 Q CA 0.794 56.750 55.803 0.255 0.000 0.939 308 Q CB 0.218 29.044 28.738 0.148 0.000 1.044 308 Q HN 1.128 nan 8.270 nan 0.000 0.513 309 G N 0.546 109.427 108.800 0.134 0.000 2.690 309 G HA2 -0.184 3.779 3.960 0.005 0.000 0.686 309 G HA3 -0.184 3.779 3.960 0.005 0.000 0.686 309 G C -0.768 174.081 174.900 -0.085 0.000 1.277 309 G CA -0.146 44.829 45.100 -0.209 0.000 0.799 309 G HN 0.113 nan 8.290 nan 0.000 0.613 310 T N 0.271 114.791 114.554 -0.056 0.000 2.881 310 T HA 0.701 5.054 4.350 0.005 0.000 0.290 310 T C 0.295 175.024 174.700 0.049 0.000 1.000 310 T CA 0.426 62.540 62.100 0.024 0.000 0.978 310 T CB 1.304 70.213 68.868 0.068 0.000 0.997 310 T HN 0.943 nan 8.240 nan 0.000 0.443 311 T N 3.805 118.382 114.554 0.037 0.000 2.856 311 T HA 0.553 4.906 4.350 0.005 0.000 0.292 311 T C -0.473 174.276 174.700 0.081 0.000 0.980 311 T CA -0.381 61.756 62.100 0.062 0.000 1.091 311 T CB 0.860 69.746 68.868 0.031 0.000 0.936 311 T HN 0.457 nan 8.240 nan 0.000 0.503 312 V N 4.020 124.013 119.914 0.132 0.000 2.483 312 V HA 0.431 4.554 4.120 0.005 0.000 0.297 312 V C 0.046 176.194 176.094 0.090 0.000 1.027 312 V CA -0.798 61.553 62.300 0.084 0.000 0.855 312 V CB 1.979 33.818 31.823 0.027 0.000 0.995 312 V HN 0.964 nan 8.190 nan 0.000 0.424 313 T N 4.263 118.843 114.554 0.045 0.000 2.779 313 T HA 0.496 4.849 4.350 0.005 0.000 0.280 313 T C -0.258 174.458 174.700 0.026 0.000 0.987 313 T CA -0.414 61.710 62.100 0.041 0.000 0.966 313 T CB 1.627 70.513 68.868 0.029 0.000 0.933 313 T HN 0.315 nan 8.240 nan 0.000 0.442 314 V N 3.417 123.351 119.914 0.034 0.000 2.348 314 V HA 0.666 4.789 4.120 0.005 0.000 0.270 314 V C 0.242 176.351 176.094 0.024 0.000 1.037 314 V CA -0.173 62.141 62.300 0.023 0.000 0.872 314 V CB 0.799 32.642 31.823 0.033 0.000 1.002 314 V HN 0.940 nan 8.190 nan 0.000 0.464 315 S N 3.172 118.880 115.700 0.014 0.000 2.565 315 S HA 0.847 5.320 4.470 0.005 0.000 0.269 315 S C -0.591 174.014 174.600 0.008 0.000 1.153 315 S CA -0.063 58.146 58.200 0.014 0.000 0.835 315 S CB 2.185 65.393 63.200 0.014 0.000 1.122 315 S HN 1.009 nan 8.310 nan 0.000 0.462 316 S N 0.000 115.705 115.700 0.009 0.000 2.498 316 S HA 0.000 4.473 4.470 0.005 0.000 0.327 316 S CA 0.000 58.203 58.200 0.005 0.000 1.107 316 S CB 0.000 63.203 63.200 0.005 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517