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 1n3f_1_B DATA FIRST_RESID 203 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAV 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 203 T HA 0.000 nan 4.350 nan 0.000 0.228 203 T C 0.000 174.417 174.700 -0.472 0.000 1.109 203 T CA 0.000 61.950 62.100 -0.251 0.000 1.349 203 T CB 0.000 68.719 68.868 -0.248 0.000 0.612 204 K N 4.349 124.541 120.400 -0.346 0.000 2.253 204 K HA 0.469 4.788 4.320 -0.001 0.000 0.277 204 K C -0.889 175.549 176.600 -0.270 0.000 1.053 204 K CA -0.586 55.531 56.287 -0.283 0.000 0.892 204 K CB 0.401 32.842 32.500 -0.098 0.000 1.102 204 K HN 0.574 nan 8.250 nan 0.000 0.469 205 Y N 1.793 122.164 120.300 0.119 0.000 2.301 205 Y HA 0.058 4.608 4.550 -0.001 0.000 0.328 205 Y C 1.048 177.039 175.900 0.151 0.000 1.242 205 Y CA -0.588 57.608 58.100 0.160 0.000 1.323 205 Y CB 0.364 39.010 38.460 0.310 0.000 1.266 205 Y HN 0.578 nan 8.280 nan 0.000 0.527 206 N N 2.425 121.319 118.700 0.323 0.000 2.483 206 N HA -0.081 4.658 4.740 -0.001 0.000 0.264 206 N C 1.002 176.644 175.510 0.220 0.000 1.197 206 N CA 0.173 53.348 53.050 0.209 0.000 0.927 206 N CB 0.686 39.262 38.487 0.149 0.000 1.065 206 N HN 0.810 nan 8.380 nan 0.000 0.461 207 K N 3.538 124.009 120.400 0.119 0.000 2.063 207 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 207 K C 1.073 177.597 176.600 -0.127 0.000 1.048 207 K CA 1.412 57.705 56.287 0.009 0.000 0.928 207 K CB 0.135 32.655 32.500 0.033 0.000 0.713 207 K HN 0.639 nan 8.250 nan 0.000 0.442 208 E N -0.362 119.824 120.200 -0.022 0.000 2.150 208 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 208 E C 1.831 178.452 176.600 0.035 0.000 0.985 208 E CA 0.852 57.236 56.400 -0.026 0.000 0.814 208 E CB -0.177 29.535 29.700 0.020 0.000 0.752 208 E HN 0.335 nan 8.360 nan 0.000 0.466 209 F N 1.680 121.605 119.950 -0.043 0.000 2.113 209 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 209 F C 1.874 177.680 175.800 0.010 0.000 1.103 209 F CA 1.162 59.158 58.000 -0.008 0.000 1.248 209 F CB -0.212 38.785 39.000 -0.005 0.000 0.999 209 F HN -0.127 nan 8.300 nan 0.000 0.475 210 L N -0.301 120.783 121.223 -0.231 0.000 2.141 210 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 210 L C 2.519 179.138 176.870 -0.419 0.000 1.094 210 L CA 0.905 55.526 54.840 -0.365 0.000 0.763 210 L CB -0.720 41.272 42.059 -0.111 0.000 0.908 210 L HN 0.238 nan 8.230 nan 0.000 0.437 211 L N -1.426 119.464 121.223 -0.556 0.000 2.017 211 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 211 L C 2.635 179.405 176.870 -0.167 0.000 1.073 211 L CA 1.488 56.032 54.840 -0.492 0.000 0.745 211 L CB -0.549 41.241 42.059 -0.449 0.000 0.894 211 L HN 0.199 nan 8.230 nan 0.000 0.432 212 Y N -0.030 120.157 120.300 -0.187 0.000 2.181 212 Y HA -0.294 4.256 4.550 -0.001 0.000 0.288 212 Y C 2.312 178.188 175.900 -0.040 0.000 1.146 212 Y CA 1.606 59.665 58.100 -0.068 0.000 1.164 212 Y CB -0.151 38.297 38.460 -0.019 0.000 0.982 212 Y HN 0.057 nan 8.280 nan 0.000 0.515 213 L N 0.724 121.910 121.223 -0.061 0.000 2.083 213 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 213 L C 2.462 179.326 176.870 -0.010 0.000 1.083 213 L CA 2.015 56.803 54.840 -0.086 0.000 0.752 213 L CB -1.365 40.459 42.059 -0.391 0.000 0.899 213 L HN 0.303 nan 8.230 nan 0.000 0.433 214 A N -0.623 122.164 122.820 -0.055 0.000 1.908 214 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 214 A C 2.346 179.932 177.584 0.004 0.000 1.181 214 A CA 1.643 53.690 52.037 0.017 0.000 0.627 214 A CB -1.537 17.502 19.000 0.065 0.000 0.818 214 A HN 0.513 nan 8.150 nan 0.000 0.445 215 G N -1.620 107.140 108.800 -0.066 0.000 2.421 215 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 215 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 215 G C 1.481 176.312 174.900 -0.116 0.000 1.171 215 G CA 1.047 46.084 45.100 -0.105 0.000 0.775 215 G HN 0.450 nan 8.290 nan 0.000 0.543 216 F N 0.875 120.655 119.950 -0.282 0.000 2.171 216 F HA -0.080 4.447 4.527 -0.001 0.000 0.300 216 F C 2.753 178.511 175.800 -0.070 0.000 1.090 216 F CA 1.140 59.016 58.000 -0.207 0.000 1.293 216 F CB 0.025 38.923 39.000 -0.170 0.000 1.013 216 F HN 0.004 nan 8.300 nan 0.000 0.486 217 V N -0.043 119.995 119.914 0.207 0.000 2.307 217 V HA -0.299 3.820 4.120 -0.001 0.000 0.245 217 V C 1.979 178.103 176.094 0.050 0.000 1.045 217 V CA 2.164 64.580 62.300 0.193 0.000 1.024 217 V CB -0.624 31.396 31.823 0.327 0.000 0.651 217 V HN 0.238 nan 8.190 nan 0.000 0.449 218 D N 0.339 120.746 120.400 0.012 0.000 2.182 218 D HA -0.116 4.523 4.640 -0.001 0.000 0.201 218 D C 2.035 178.283 176.300 -0.085 0.000 0.986 218 D CA 1.607 55.591 54.000 -0.027 0.000 0.847 218 D CB -0.310 40.471 40.800 -0.032 0.000 0.942 218 D HN 0.500 nan 8.370 nan 0.000 0.467 219 G N -0.143 108.561 108.800 -0.161 0.000 2.508 219 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.212 219 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.212 219 G C 1.045 175.798 174.900 -0.245 0.000 1.206 219 G CA 0.262 45.219 45.100 -0.237 0.000 0.822 219 G HN 0.073 nan 8.290 nan 0.000 0.550 220 D N 0.232 120.439 120.400 -0.322 0.000 2.431 220 D HA 0.238 4.877 4.640 -0.001 0.000 0.213 220 D C 1.156 177.410 176.300 -0.076 0.000 1.130 220 D CA -0.004 53.862 54.000 -0.223 0.000 0.834 220 D CB 0.864 41.465 40.800 -0.332 0.000 0.985 220 D HN 0.265 nan 8.370 nan 0.000 0.504 221 G N -0.370 108.407 108.800 -0.039 0.000 2.511 221 G HA2 0.481 4.441 3.960 -0.001 0.000 0.316 221 G HA3 0.481 4.441 3.960 -0.001 0.000 0.316 221 G C -0.648 174.206 174.900 -0.076 0.000 1.210 221 G CA -0.308 44.759 45.100 -0.054 0.000 0.969 221 G HN 0.015 nan 8.290 nan 0.000 0.492 222 S N -1.052 114.565 115.700 -0.137 0.000 2.572 222 S HA 0.510 4.979 4.470 -0.001 0.000 0.274 222 S C -0.984 173.599 174.600 -0.027 0.000 1.150 222 S CA -0.623 57.536 58.200 -0.068 0.000 0.944 222 S CB 0.885 64.039 63.200 -0.077 0.000 1.071 222 S HN 0.424 nan 8.310 nan 0.000 0.479 223 I N 5.707 126.314 120.570 0.062 0.000 2.359 223 I HA 0.439 4.608 4.170 -0.001 0.000 0.284 223 I C -0.736 175.429 176.117 0.079 0.000 1.018 223 I CA -0.409 60.973 61.300 0.136 0.000 1.173 223 I CB 0.949 39.049 38.000 0.166 0.000 1.326 223 I HN 0.513 nan 8.210 nan 0.000 0.462 224 I N 5.600 126.213 120.570 0.073 0.000 2.441 224 I HA 0.677 4.847 4.170 -0.001 0.000 0.295 224 I C 0.082 176.235 176.117 0.060 0.000 0.994 224 I CA -0.563 60.766 61.300 0.049 0.000 1.144 224 I CB 1.948 39.962 38.000 0.023 0.000 1.314 224 I HN 0.527 nan 8.210 nan 0.000 0.445 225 A N 5.915 128.764 122.820 0.048 0.000 2.359 225 A HA 0.761 5.080 4.320 -0.001 0.000 0.303 225 A C -0.870 176.731 177.584 0.028 0.000 1.066 225 A CA -0.486 51.580 52.037 0.048 0.000 0.730 225 A CB 1.364 20.398 19.000 0.056 0.000 1.211 225 A HN 0.756 nan 8.150 nan 0.000 0.439 226 Q N 0.777 120.592 119.800 0.024 0.000 2.451 226 Q HA 0.656 4.995 4.340 -0.001 0.000 0.281 226 Q C -1.370 174.636 176.000 0.009 0.000 1.099 226 Q CA -0.628 55.183 55.803 0.013 0.000 0.806 226 Q CB 2.897 31.646 28.738 0.018 0.000 1.419 226 Q HN 0.712 nan 8.270 nan 0.000 0.427 227 I N 1.673 122.247 120.570 0.007 0.000 2.390 227 I HA 0.326 4.495 4.170 -0.001 0.000 0.283 227 I C -0.736 175.428 176.117 0.078 0.000 1.016 227 I CA -0.488 60.828 61.300 0.027 0.000 1.151 227 I CB 1.056 39.030 38.000 -0.044 0.000 1.293 227 I HN 0.234 nan 8.210 nan 0.000 0.458 228 K N 7.340 127.785 120.400 0.075 0.000 2.253 228 K HA 0.403 4.722 4.320 -0.001 0.000 0.277 228 K C -2.539 174.110 176.600 0.082 0.000 1.053 228 K CA -1.708 54.611 56.287 0.053 0.000 0.892 228 K CB 1.114 33.597 32.500 -0.028 0.000 1.102 228 K HN 0.145 nan 8.250 nan 0.000 0.469 229 P HA -0.009 nan 4.420 nan 0.000 0.267 229 P C -0.982 176.259 177.300 -0.098 0.000 1.209 229 P CA 0.119 63.193 63.100 -0.043 0.000 0.763 229 P CB 0.427 32.141 31.700 0.022 0.000 0.816 230 N N 2.807 121.413 118.700 -0.156 0.000 2.578 230 N HA 0.037 4.776 4.740 -0.001 0.000 0.282 230 N C 0.582 176.122 175.510 0.049 0.000 1.119 230 N CA -0.290 52.759 53.050 -0.002 0.000 0.948 230 N CB 1.272 39.786 38.487 0.045 0.000 1.546 230 N HN 0.118 nan 8.380 nan 0.000 0.525 231 Q N 0.596 120.411 119.800 0.025 0.000 2.170 231 Q HA -0.073 4.266 4.340 -0.001 0.000 0.203 231 Q C 1.508 177.520 176.000 0.021 0.000 0.976 231 Q CA 1.443 57.249 55.803 0.004 0.000 0.858 231 Q CB -0.214 28.518 28.738 -0.010 0.000 0.907 231 Q HN 0.750 nan 8.270 nan 0.000 0.433 232 S N -0.954 114.778 115.700 0.052 0.000 2.603 232 S HA -0.035 4.434 4.470 -0.001 0.000 0.229 232 S C 0.224 174.713 174.600 -0.185 0.000 0.972 232 S CA -0.104 58.057 58.200 -0.065 0.000 0.935 232 S CB -0.229 62.907 63.200 -0.107 0.000 0.769 232 S HN 0.126 nan 8.310 nan 0.000 0.536 233 Y N 1.793 122.038 120.300 -0.091 0.000 2.361 233 Y HA 0.464 5.013 4.550 -0.001 0.000 0.332 233 Y C 1.389 177.175 175.900 -0.190 0.000 1.101 233 Y CA -1.502 56.528 58.100 -0.117 0.000 1.137 233 Y CB 1.177 39.595 38.460 -0.070 0.000 1.207 233 Y HN -0.072 nan 8.280 nan 0.000 0.463 234 K N 1.546 121.839 120.400 -0.179 0.000 2.013 234 K HA -0.237 4.082 4.320 -0.001 0.000 0.225 234 K C 0.362 176.693 176.600 -0.448 0.000 1.056 234 K CA 2.259 58.285 56.287 -0.435 0.000 0.971 234 K CB -0.282 31.762 32.500 -0.759 0.000 0.731 234 K HN 0.603 nan 8.250 nan 0.000 0.450 235 F N 1.552 121.390 119.950 -0.188 0.000 2.777 235 F HA 0.220 4.746 4.527 -0.001 0.000 0.291 235 F C 0.109 175.885 175.800 -0.040 0.000 1.187 235 F CA -0.107 57.773 58.000 -0.199 0.000 1.406 235 F CB 0.377 39.050 39.000 -0.546 0.000 0.982 235 F HN 0.071 nan 8.300 nan 0.000 0.509 236 K N -0.577 119.843 120.400 0.034 0.000 3.130 236 K HA -0.273 4.046 4.320 -0.001 0.000 0.282 236 K C -0.978 175.353 176.600 -0.449 0.000 1.145 236 K CA 0.821 57.026 56.287 -0.136 0.000 0.831 236 K CB -2.584 29.811 32.500 -0.174 0.000 1.226 236 K HN 0.546 nan 8.250 nan 0.000 0.478 237 H N -1.074 118.039 119.070 0.070 0.000 3.038 237 H HA 0.368 4.923 4.556 -0.001 0.000 0.362 237 H C -0.595 174.670 175.328 -0.104 0.000 1.167 237 H CA -0.716 55.351 56.048 0.033 0.000 1.197 237 H CB 1.595 31.481 29.762 0.206 0.000 1.840 237 H HN 0.148 nan 8.280 nan 0.000 0.540 238 Q N 2.922 122.577 119.800 -0.243 0.000 2.307 238 Q HA 0.421 4.760 4.340 -0.001 0.000 0.262 238 Q C -1.201 174.777 176.000 -0.037 0.000 0.961 238 Q CA -0.844 54.685 55.803 -0.456 0.000 0.882 238 Q CB 1.152 29.275 28.738 -1.026 0.000 1.264 238 Q HN 0.612 nan 8.270 nan 0.000 0.446 239 L N 2.911 124.200 121.223 0.109 0.000 2.313 239 L HA 0.300 4.639 4.340 -0.001 0.000 0.282 239 L C -0.075 176.836 176.870 0.068 0.000 1.092 239 L CA -0.152 54.751 54.840 0.106 0.000 0.831 239 L CB 1.423 43.569 42.059 0.145 0.000 1.159 239 L HN 0.566 nan 8.230 nan 0.000 0.442 240 S N 5.127 120.855 115.700 0.048 0.000 2.502 240 S HA 0.723 5.192 4.470 -0.001 0.000 0.304 240 S C -0.781 173.859 174.600 0.066 0.000 1.097 240 S CA -0.644 57.588 58.200 0.054 0.000 1.045 240 S CB 0.795 64.015 63.200 0.034 0.000 1.019 240 S HN 0.447 nan 8.310 nan 0.000 0.481 241 L N 4.068 125.343 121.223 0.086 0.000 2.356 241 L HA 0.602 4.941 4.340 -0.001 0.000 0.277 241 L C -0.458 176.476 176.870 0.106 0.000 0.996 241 L CA -0.594 54.306 54.840 0.100 0.000 0.822 241 L CB 2.295 44.427 42.059 0.122 0.000 1.256 241 L HN 0.558 nan 8.230 nan 0.000 0.413 242 T N 2.284 116.899 114.554 0.102 0.000 2.886 242 T HA 0.485 4.834 4.350 -0.001 0.000 0.292 242 T C -1.169 173.621 174.700 0.150 0.000 1.012 242 T CA -0.421 61.736 62.100 0.095 0.000 0.982 242 T CB 1.899 70.782 68.868 0.025 0.000 1.018 242 T HN 0.306 nan 8.240 nan 0.000 0.451 243 F N 4.275 124.244 119.950 0.032 0.000 2.444 243 F HA 0.649 5.175 4.527 -0.002 0.000 0.342 243 F C -0.243 175.566 175.800 0.015 0.000 1.121 243 F CA -0.568 57.480 58.000 0.080 0.000 0.997 243 F CB 1.121 40.231 39.000 0.182 0.000 1.130 243 F HN 0.635 nan 8.300 nan 0.000 0.454 244 Q N 4.081 123.411 119.800 -0.784 0.000 2.501 244 Q HA 0.796 5.135 4.340 -0.001 0.000 0.288 244 Q C -2.338 173.296 176.000 -0.609 0.000 1.051 244 Q CA -1.227 54.215 55.803 -0.602 0.000 0.788 244 Q CB 2.685 31.241 28.738 -0.304 0.000 1.469 244 Q HN 0.478 nan 8.270 nan 0.000 0.416 245 V N 1.369 121.137 119.914 -0.244 0.000 2.569 245 V HA 0.436 4.555 4.120 -0.001 0.000 0.301 245 V C -0.717 175.402 176.094 0.041 0.000 1.044 245 V CA -0.462 61.814 62.300 -0.040 0.000 0.874 245 V CB 1.967 33.871 31.823 0.135 0.000 1.002 245 V HN 0.939 nan 8.190 nan 0.000 0.424 246 T N 4.400 118.976 114.554 0.035 0.000 2.907 246 T HA 0.731 5.080 4.350 -0.001 0.000 0.284 246 T C -0.585 174.157 174.700 0.070 0.000 1.004 246 T CA -0.407 61.709 62.100 0.028 0.000 1.063 246 T CB 1.606 70.465 68.868 -0.015 0.000 0.992 246 T HN 0.672 nan 8.240 nan 0.000 0.483 247 Q N 0.994 120.821 119.800 0.045 0.000 2.545 247 Q HA 0.298 4.637 4.340 -0.001 0.000 0.273 247 Q C -1.263 174.742 176.000 0.009 0.000 0.975 247 Q CA -0.714 55.108 55.803 0.032 0.000 0.876 247 Q CB 1.427 30.192 28.738 0.046 0.000 1.472 247 Q HN 0.569 nan 8.270 nan 0.000 0.389 248 K N 0.841 121.239 120.400 -0.003 0.000 2.511 248 K HA 0.005 4.324 4.320 -0.001 0.000 0.280 248 K C 0.165 176.774 176.600 0.015 0.000 1.008 248 K CA 0.985 57.276 56.287 0.006 0.000 1.050 248 K CB 0.456 32.960 32.500 0.006 0.000 0.889 248 K HN 0.761 nan 8.250 nan 0.000 0.484 249 T N 3.162 117.732 114.554 0.027 0.000 2.849 249 T HA -0.232 4.117 4.350 -0.001 0.000 0.270 249 T C 1.611 176.349 174.700 0.063 0.000 1.066 249 T CA 1.783 63.908 62.100 0.041 0.000 1.130 249 T CB -0.128 68.766 68.868 0.043 0.000 0.864 249 T HN 0.780 nan 8.240 nan 0.000 0.481 250 Q N 0.976 120.818 119.800 0.069 0.000 2.364 250 Q HA -0.068 4.271 4.340 -0.001 0.000 0.209 250 Q C 1.533 177.634 176.000 0.168 0.000 0.977 250 Q CA 1.191 57.061 55.803 0.112 0.000 0.885 250 Q CB -0.067 28.728 28.738 0.096 0.000 0.941 250 Q HN 0.352 nan 8.270 nan 0.000 0.464 251 R N 0.216 120.756 120.500 0.067 0.000 2.696 251 R HA 0.237 4.576 4.340 -0.001 0.000 0.355 251 R C 1.263 177.398 176.300 -0.276 0.000 1.138 251 R CA -0.290 55.746 56.100 -0.107 0.000 1.059 251 R CB 0.272 30.467 30.300 -0.175 0.000 1.380 251 R HN 0.197 nan 8.270 nan 0.000 0.578 252 R N 1.462 121.940 120.500 -0.036 0.000 2.159 252 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 252 R C 1.638 177.934 176.300 -0.007 0.000 1.131 252 R CA 1.504 57.604 56.100 -0.000 0.000 0.982 252 R CB -0.025 30.322 30.300 0.078 0.000 0.868 252 R HN 0.487 nan 8.270 nan 0.000 0.453 253 W N -0.264 121.095 121.300 0.097 0.000 2.364 253 W HA -0.223 4.436 4.660 -0.001 0.000 0.281 253 W C 1.387 177.949 176.519 0.071 0.000 1.219 253 W CA 0.150 57.536 57.345 0.069 0.000 1.220 253 W CB -1.183 28.313 29.460 0.061 0.000 1.127 253 W HN 0.010 nan 8.180 nan 0.000 0.556 254 F N 2.094 121.410 119.950 -1.057 0.000 2.163 254 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 254 F C 2.429 177.977 175.800 -0.420 0.000 1.094 254 F CA 1.994 59.416 58.000 -0.963 0.000 1.290 254 F CB -0.632 37.659 39.000 -1.182 0.000 1.017 254 F HN -0.275 nan 8.300 nan 0.000 0.483 255 L N -0.087 121.030 121.223 -0.177 0.000 2.093 255 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 255 L C 2.099 178.902 176.870 -0.111 0.000 1.085 255 L CA 1.261 56.034 54.840 -0.112 0.000 0.755 255 L CB -0.900 41.187 42.059 0.046 0.000 0.904 255 L HN 0.092 nan 8.230 nan 0.000 0.435 256 D N 0.320 120.695 120.400 -0.042 0.000 2.144 256 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 256 D C 2.098 178.362 176.300 -0.060 0.000 0.984 256 D CA 1.105 55.111 54.000 0.010 0.000 0.834 256 D CB -0.063 40.780 40.800 0.073 0.000 0.955 256 D HN 0.268 nan 8.370 nan 0.000 0.465 257 K N 0.786 121.107 120.400 -0.132 0.000 2.147 257 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 257 K C 2.255 178.680 176.600 -0.291 0.000 1.049 257 K CA 0.513 56.690 56.287 -0.184 0.000 0.936 257 K CB -0.067 32.309 32.500 -0.208 0.000 0.722 257 K HN 0.137 nan 8.250 nan 0.000 0.446 258 L N 0.597 121.565 121.223 -0.425 0.000 2.046 258 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 258 L C 2.412 179.022 176.870 -0.435 0.000 1.077 258 L CA 0.806 55.331 54.840 -0.526 0.000 0.747 258 L CB -0.446 41.081 42.059 -0.887 0.000 0.896 258 L HN 0.011 nan 8.230 nan 0.000 0.432 259 V N 0.050 119.827 119.914 -0.227 0.000 2.287 259 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 259 V C 2.136 178.213 176.094 -0.030 0.000 1.053 259 V CA 2.080 64.394 62.300 0.023 0.000 1.027 259 V CB -0.555 31.349 31.823 0.135 0.000 0.646 259 V HN 0.449 nan 8.190 nan 0.000 0.447 260 D N -0.574 119.782 120.400 -0.073 0.000 2.117 260 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 260 D C 2.311 178.538 176.300 -0.122 0.000 0.982 260 D CA 0.995 54.952 54.000 -0.073 0.000 0.828 260 D CB -0.229 40.523 40.800 -0.079 0.000 0.967 260 D HN 0.425 nan 8.370 nan 0.000 0.464 261 E N 0.407 120.467 120.200 -0.233 0.000 2.047 261 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 261 E C 2.466 178.921 176.600 -0.241 0.000 0.987 261 E CA 0.472 56.634 56.400 -0.397 0.000 0.799 261 E CB -0.160 29.060 29.700 -0.800 0.000 0.752 261 E HN 0.380 nan 8.360 nan 0.000 0.449 262 I N -0.117 120.336 120.570 -0.195 0.000 2.546 262 I HA -0.077 4.092 4.170 -0.001 0.000 0.255 262 I C 1.622 177.823 176.117 0.141 0.000 1.163 262 I CA 0.814 62.043 61.300 -0.118 0.000 1.457 262 I CB -0.241 37.561 38.000 -0.330 0.000 1.092 262 I HN 0.214 nan 8.210 nan 0.000 0.434 263 G N 1.358 110.200 108.800 0.070 0.000 2.162 263 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 263 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 263 G C 0.065 175.035 174.900 0.116 0.000 0.976 263 G CA 0.367 45.525 45.100 0.098 0.000 0.655 263 G HN 0.338 nan 8.290 nan 0.000 0.533 264 V N -1.461 118.535 119.914 0.136 0.000 3.258 264 V HA 0.888 5.007 4.120 -0.001 0.000 0.299 264 V C 0.608 176.819 176.094 0.196 0.000 1.376 264 V CA 1.213 63.603 62.300 0.149 0.000 1.063 264 V CB 1.756 33.665 31.823 0.142 0.000 1.103 264 V HN 2.411 nan 8.190 nan 0.000 0.451 265 G N 2.039 110.934 108.800 0.157 0.000 2.728 265 G HA2 0.163 4.122 3.960 -0.001 0.000 0.294 265 G HA3 0.163 4.122 3.960 -0.001 0.000 0.294 265 G C -1.339 173.649 174.900 0.147 0.000 1.342 265 G CA 0.521 45.647 45.100 0.044 0.000 0.866 265 G HN 2.420 nan 8.290 nan 0.000 0.534 266 Y N -4.007 116.196 120.300 -0.162 0.000 2.705 266 Y HA 0.741 5.290 4.550 -0.001 0.000 0.332 266 Y C -0.436 175.422 175.900 -0.069 0.000 1.221 266 Y CA -1.404 56.670 58.100 -0.044 0.000 1.059 266 Y CB 0.860 39.299 38.460 -0.034 0.000 1.298 266 Y HN 0.892 nan 8.280 nan 0.000 0.459 267 V N 3.498 123.503 119.914 0.150 0.000 2.370 267 V HA 0.507 4.626 4.120 -0.001 0.000 0.279 267 V C -0.108 176.085 176.094 0.164 0.000 1.029 267 V CA -0.727 61.620 62.300 0.077 0.000 0.870 267 V CB 1.048 32.941 31.823 0.117 0.000 0.984 267 V HN 0.788 nan 8.190 nan 0.000 0.451 268 R N 3.894 124.434 120.500 0.067 0.000 2.474 268 R HA 0.364 4.703 4.340 -0.001 0.000 0.295 268 R C -1.074 175.268 176.300 0.070 0.000 0.980 268 R CA -0.418 55.758 56.100 0.126 0.000 0.934 268 R CB 1.668 32.030 30.300 0.103 0.000 1.101 268 R HN 0.813 nan 8.270 nan 0.000 0.469 269 D N 3.507 123.950 120.400 0.072 0.000 2.278 269 D HA 0.218 4.857 4.640 -0.001 0.000 0.245 269 D C -0.595 175.730 176.300 0.040 0.000 1.052 269 D CA -0.443 53.587 54.000 0.052 0.000 0.834 269 D CB 0.963 41.795 40.800 0.053 0.000 1.194 269 D HN 0.652 nan 8.370 nan 0.000 0.481 270 R N 2.946 123.465 120.500 0.030 0.000 2.674 270 R HA 0.504 4.843 4.340 -0.001 0.000 0.270 270 R C 0.783 177.096 176.300 0.020 0.000 1.492 270 R CA -0.505 55.609 56.100 0.024 0.000 1.624 270 R CB 0.503 30.814 30.300 0.017 0.000 1.307 270 R HN 0.554 nan 8.270 nan 0.000 0.683 271 G N 1.543 110.357 108.800 0.023 0.000 2.552 271 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.267 271 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.267 271 G C 0.799 175.712 174.900 0.023 0.000 1.174 271 G CA 0.350 45.463 45.100 0.021 0.000 0.955 271 G HN 0.691 nan 8.290 nan 0.000 0.546 272 S N -0.309 115.402 115.700 0.019 0.000 2.607 272 S HA 0.480 4.949 4.470 -0.001 0.000 0.224 272 S C 0.699 175.311 174.600 0.018 0.000 0.969 272 S CA 1.268 59.480 58.200 0.020 0.000 0.927 272 S CB 0.204 63.413 63.200 0.016 0.000 0.772 272 S HN 1.426 nan 8.310 nan 0.000 0.533 273 V N 0.864 120.787 119.914 0.016 0.000 2.823 273 V HA 0.673 4.792 4.120 -0.001 0.000 0.312 273 V C -0.342 175.763 176.094 0.017 0.000 1.072 273 V CA -0.619 61.689 62.300 0.013 0.000 0.937 273 V CB 2.206 34.031 31.823 0.004 0.000 1.013 273 V HN 0.340 nan 8.190 nan 0.000 0.430 274 S N 1.655 117.367 115.700 0.019 0.000 2.632 274 S HA 0.764 5.234 4.470 -0.001 0.000 0.289 274 S C -1.681 172.927 174.600 0.014 0.000 1.115 274 S CA -0.817 57.397 58.200 0.022 0.000 0.889 274 S CB 2.078 65.300 63.200 0.036 0.000 1.116 274 S HN 0.868 nan 8.310 nan 0.000 0.486 275 D N 0.393 120.792 120.400 -0.002 0.000 2.934 275 D HA 0.336 4.975 4.640 -0.001 0.000 0.230 275 D C -1.599 174.661 176.300 -0.066 0.000 1.204 275 D CA -0.453 53.527 54.000 -0.033 0.000 0.873 275 D CB 1.039 41.789 40.800 -0.083 0.000 1.645 275 D HN 0.457 nan 8.370 nan 0.000 0.502 276 Y N 2.345 122.561 120.300 -0.140 0.000 2.316 276 Y HA 0.575 5.124 4.550 -0.002 0.000 0.331 276 Y C -1.119 174.615 175.900 -0.277 0.000 1.083 276 Y CA -0.196 57.792 58.100 -0.186 0.000 1.206 276 Y CB 0.418 38.802 38.460 -0.128 0.000 1.195 276 Y HN 0.342 nan 8.280 nan 0.000 0.497 277 I N 7.815 127.626 120.570 -1.266 0.000 2.545 277 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 277 I C -1.360 174.138 176.117 -1.031 0.000 1.040 277 I CA -1.019 59.662 61.300 -1.031 0.000 1.068 277 I CB 2.212 39.673 38.000 -0.898 0.000 1.251 277 I HN 0.613 nan 8.210 nan 0.000 0.424 278 L N 4.869 125.805 121.223 -0.478 0.000 2.446 278 L HA 0.436 4.775 4.340 -0.001 0.000 0.268 278 L C -0.184 176.696 176.870 0.016 0.000 0.975 278 L CA 0.229 54.968 54.840 -0.169 0.000 0.848 278 L CB 1.743 43.817 42.059 0.025 0.000 1.225 278 L HN 0.625 nan 8.230 nan 0.000 0.410 279 S N 1.594 117.323 115.700 0.048 0.000 2.687 279 S HA 0.190 4.659 4.470 -0.001 0.000 0.247 279 S C 0.020 174.689 174.600 0.116 0.000 1.050 279 S CA -0.365 57.892 58.200 0.095 0.000 1.063 279 S CB 0.380 63.635 63.200 0.091 0.000 1.039 279 S HN 0.650 nan 8.310 nan 0.000 0.580 280 E N 1.675 121.946 120.200 0.118 0.000 2.415 280 E HA 0.125 4.474 4.350 -0.001 0.000 0.260 280 E C 0.628 177.307 176.600 0.132 0.000 1.016 280 E CA -0.089 56.382 56.400 0.119 0.000 0.924 280 E CB 0.489 30.258 29.700 0.114 0.000 0.961 280 E HN 0.313 nan 8.360 nan 0.000 0.459 281 I N 3.573 124.219 120.570 0.128 0.000 2.118 281 I HA -0.358 3.811 4.170 -0.001 0.000 0.241 281 I C 2.513 178.724 176.117 0.156 0.000 1.070 281 I CA 1.413 62.798 61.300 0.141 0.000 1.327 281 I CB -0.319 37.755 38.000 0.123 0.000 1.034 281 I HN 0.552 nan 8.210 nan 0.000 0.405 282 K N 0.883 121.359 120.400 0.126 0.000 2.009 282 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 282 K C -0.499 176.206 176.600 0.175 0.000 1.049 282 K CA 1.835 58.197 56.287 0.125 0.000 0.929 282 K CB -0.860 31.691 32.500 0.086 0.000 0.714 282 K HN 0.174 nan 8.250 nan 0.000 0.440 283 P HA -0.137 nan 4.420 nan 0.000 0.218 283 P C 1.195 178.647 177.300 0.252 0.000 1.149 283 P CA 0.761 63.981 63.100 0.201 0.000 0.817 283 P CB 0.057 31.859 31.700 0.169 0.000 0.785 284 L N -0.861 120.500 121.223 0.230 0.000 2.027 284 L HA -0.176 4.163 4.340 -0.001 0.000 0.206 284 L C 2.417 179.438 176.870 0.251 0.000 1.074 284 L CA 1.954 56.945 54.840 0.251 0.000 0.745 284 L CB -1.496 40.693 42.059 0.216 0.000 0.898 284 L HN 0.065 nan 8.230 nan 0.000 0.433 285 H N -0.623 118.534 119.070 0.145 0.000 2.353 285 H HA -0.196 4.359 4.556 -0.001 0.000 0.300 285 H C 2.025 177.416 175.328 0.105 0.000 1.090 285 H CA 1.980 58.092 56.048 0.106 0.000 1.327 285 H CB 0.027 29.841 29.762 0.088 0.000 1.383 285 H HN 0.523 nan 8.280 nan 0.000 0.508 286 N N -0.006 118.862 118.700 0.281 0.000 2.142 286 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 286 N C 1.974 177.623 175.510 0.231 0.000 1.023 286 N CA 1.370 54.559 53.050 0.231 0.000 0.852 286 N CB -0.613 38.014 38.487 0.234 0.000 0.998 286 N HN 0.255 nan 8.380 nan 0.000 0.424 287 F N 0.845 120.886 119.950 0.152 0.000 2.084 287 F HA 0.072 4.598 4.527 -0.002 0.000 0.296 287 F C 1.863 177.637 175.800 -0.044 0.000 1.111 287 F CA 1.181 59.252 58.000 0.118 0.000 1.224 287 F CB -0.485 38.504 39.000 -0.019 0.000 0.991 287 F HN 0.054 nan 8.300 nan 0.000 0.471 288 L N -0.342 120.727 121.223 -0.257 0.000 2.131 288 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 288 L C 2.322 178.992 176.870 -0.334 0.000 1.092 288 L CA 1.706 56.312 54.840 -0.390 0.000 0.759 288 L CB -1.060 40.902 42.059 -0.162 0.000 0.903 288 L HN 0.183 nan 8.230 nan 0.000 0.435 289 T N -0.905 113.481 114.554 -0.279 0.000 2.788 289 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 289 T C 1.848 176.439 174.700 -0.182 0.000 1.044 289 T CA 1.305 63.257 62.100 -0.246 0.000 1.139 289 T CB -0.096 68.638 68.868 -0.223 0.000 0.867 289 T HN 0.428 nan 8.240 nan 0.000 0.454 290 Q N -0.329 119.381 119.800 -0.151 0.000 2.269 290 Q HA 0.164 4.503 4.340 -0.001 0.000 0.201 290 Q C 2.089 178.025 176.000 -0.107 0.000 0.946 290 Q CA 0.532 56.298 55.803 -0.062 0.000 0.877 290 Q CB -0.061 28.752 28.738 0.125 0.000 0.963 290 Q HN 0.326 nan 8.270 nan 0.000 0.472 291 L N 0.646 121.667 121.223 -0.336 0.000 2.307 291 L HA -0.075 4.264 4.340 -0.001 0.000 0.211 291 L C 2.341 179.104 176.870 -0.179 0.000 1.099 291 L CA 1.179 55.847 54.840 -0.286 0.000 0.816 291 L CB -0.239 41.408 42.059 -0.685 0.000 0.952 291 L HN 0.123 nan 8.230 nan 0.000 0.455 292 Q N 0.550 120.205 119.800 -0.242 0.000 2.133 292 Q HA -0.213 4.127 4.340 -0.001 0.000 0.208 292 Q C -0.573 175.273 176.000 -0.257 0.000 0.991 292 Q CA 2.503 58.180 55.803 -0.210 0.000 0.867 292 Q CB -1.339 27.278 28.738 -0.201 0.000 0.911 292 Q HN 0.356 nan 8.270 nan 0.000 0.417 293 P HA -0.093 nan 4.420 nan 0.000 0.222 293 P C 0.387 177.293 177.300 -0.656 0.000 1.147 293 P CA 1.109 63.837 63.100 -0.619 0.000 0.790 293 P CB -0.216 30.937 31.700 -0.912 0.000 0.780 294 F N -2.149 117.753 119.950 -0.080 0.000 2.721 294 F HA 0.206 4.732 4.527 -0.002 0.000 0.301 294 F C 1.146 176.908 175.800 -0.064 0.000 1.096 294 F CA -0.416 57.544 58.000 -0.066 0.000 1.308 294 F CB -0.689 38.269 39.000 -0.070 0.000 1.086 294 F HN -0.244 nan 8.300 nan 0.000 0.587 295 L N 0.940 122.189 121.223 0.044 0.000 2.426 295 L HA 0.145 4.484 4.340 -0.001 0.000 0.271 295 L C 1.187 178.058 176.870 0.001 0.000 1.169 295 L CA 0.242 55.095 54.840 0.021 0.000 0.836 295 L CB 1.020 43.075 42.059 -0.006 0.000 1.112 295 L HN 0.084 nan 8.230 nan 0.000 0.465 296 K N 1.950 122.352 120.400 0.002 0.000 2.403 296 K HA 0.224 4.543 4.320 -0.001 0.000 0.199 296 K C 1.500 178.090 176.600 -0.016 0.000 1.199 296 K CA 0.228 56.510 56.287 -0.009 0.000 0.924 296 K CB 0.438 32.935 32.500 -0.005 0.000 1.137 296 K HN 0.485 nan 8.250 nan 0.000 0.510 297 L N 0.615 121.830 121.223 -0.014 0.000 2.298 297 L HA 0.082 4.421 4.340 -0.001 0.000 0.209 297 L C 1.156 178.020 176.870 -0.011 0.000 1.084 297 L CA 0.894 55.724 54.840 -0.017 0.000 0.816 297 L CB 0.126 42.171 42.059 -0.023 0.000 0.967 297 L HN -0.025 nan 8.230 nan 0.000 0.460 298 K N -0.380 120.020 120.400 -0.001 0.000 2.455 298 K HA 0.078 4.397 4.320 -0.001 0.000 0.206 298 K C 1.360 177.959 176.600 -0.001 0.000 1.027 298 K CA -0.147 56.145 56.287 0.009 0.000 1.113 298 K CB 0.680 33.203 32.500 0.038 0.000 0.850 298 K HN 0.127 nan 8.250 nan 0.000 0.503 299 Q N 1.771 121.559 119.800 -0.020 0.000 2.084 299 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 299 Q C 1.309 177.280 176.000 -0.048 0.000 0.978 299 Q CA 1.609 57.387 55.803 -0.042 0.000 0.844 299 Q CB 0.243 28.949 28.738 -0.054 0.000 0.898 299 Q HN 0.186 nan 8.270 nan 0.000 0.426 300 K N -0.132 120.243 120.400 -0.042 0.000 2.057 300 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 300 K C 2.184 178.759 176.600 -0.042 0.000 1.049 300 K CA 1.693 57.950 56.287 -0.049 0.000 0.931 300 K CB 0.002 32.476 32.500 -0.043 0.000 0.714 300 K HN 0.195 nan 8.250 nan 0.000 0.440 301 Q N 0.272 120.060 119.800 -0.019 0.000 2.084 301 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 301 Q C 2.085 178.087 176.000 0.002 0.000 0.978 301 Q CA 1.765 57.569 55.803 0.001 0.000 0.844 301 Q CB -0.258 28.494 28.738 0.024 0.000 0.898 301 Q HN 0.361 nan 8.270 nan 0.000 0.426 302 A N 0.977 123.793 122.820 -0.005 0.000 1.902 302 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 302 A C 1.771 179.322 177.584 -0.054 0.000 1.181 302 A CA 1.714 53.738 52.037 -0.021 0.000 0.623 302 A CB -0.572 18.397 19.000 -0.051 0.000 0.818 302 A HN 0.311 nan 8.150 nan 0.000 0.443 303 N N 0.159 118.815 118.700 -0.073 0.000 2.120 303 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 303 N C 1.645 177.091 175.510 -0.107 0.000 1.024 303 N CA 1.378 54.368 53.050 -0.100 0.000 0.852 303 N CB -0.529 37.891 38.487 -0.112 0.000 1.003 303 N HN 0.510 nan 8.380 nan 0.000 0.424 304 L N 0.255 121.422 121.223 -0.094 0.000 2.046 304 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 304 L C 2.227 179.092 176.870 -0.008 0.000 1.077 304 L CA 0.637 55.417 54.840 -0.100 0.000 0.747 304 L CB -0.370 41.656 42.059 -0.055 0.000 0.896 304 L HN -0.032 nan 8.230 nan 0.000 0.432 305 V N -0.386 119.543 119.914 0.025 0.000 2.343 305 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 305 V C 2.400 178.543 176.094 0.083 0.000 1.051 305 V CA 1.268 63.612 62.300 0.074 0.000 1.036 305 V CB -0.350 31.521 31.823 0.080 0.000 0.654 305 V HN 0.271 nan 8.190 nan 0.000 0.451 306 L N 0.032 121.269 121.223 0.024 0.000 2.083 306 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 306 L C 2.348 179.274 176.870 0.094 0.000 1.083 306 L CA 1.911 56.770 54.840 0.032 0.000 0.752 306 L CB -1.345 40.660 42.059 -0.091 0.000 0.899 306 L HN 0.391 nan 8.230 nan 0.000 0.433 307 K N -0.032 120.372 120.400 0.007 0.000 2.026 307 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 307 K C 2.175 178.878 176.600 0.170 0.000 1.048 307 K CA 1.334 57.595 56.287 -0.043 0.000 0.929 307 K CB -0.077 32.218 32.500 -0.342 0.000 0.713 307 K HN 0.190 nan 8.250 nan 0.000 0.439 308 I N 1.053 121.777 120.570 0.257 0.000 2.142 308 I HA -0.312 3.857 4.170 -0.001 0.000 0.240 308 I C 2.313 178.585 176.117 0.259 0.000 1.078 308 I CA 1.282 62.810 61.300 0.379 0.000 1.343 308 I CB -0.252 37.922 38.000 0.289 0.000 1.046 308 I HN 0.215 nan 8.210 nan 0.000 0.405 309 I N 0.638 121.339 120.570 0.218 0.000 2.151 309 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 309 I C 2.301 178.515 176.117 0.162 0.000 1.080 309 I CA 1.698 63.120 61.300 0.203 0.000 1.339 309 I CB -0.410 37.760 38.000 0.284 0.000 1.039 309 I HN 0.276 nan 8.210 nan 0.000 0.409 310 E N -0.023 120.283 120.200 0.177 0.000 2.338 310 E HA -0.182 4.167 4.350 -0.001 0.000 0.197 310 E C 1.520 178.200 176.600 0.134 0.000 1.007 310 E CA 0.625 57.097 56.400 0.119 0.000 0.849 310 E CB 0.144 29.922 29.700 0.131 0.000 0.774 310 E HN 0.453 nan 8.360 nan 0.000 0.506 311 Q N -0.377 119.539 119.800 0.194 0.000 2.194 311 Q HA 0.156 4.495 4.340 -0.001 0.000 0.214 311 Q C 1.781 177.866 176.000 0.140 0.000 0.838 311 Q CA -0.075 55.838 55.803 0.183 0.000 0.972 311 Q CB 0.722 29.627 28.738 0.278 0.000 1.131 311 Q HN 0.353 nan 8.270 nan 0.000 0.498 312 L N 1.730 123.037 121.223 0.140 0.000 2.012 312 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 312 L C -0.404 176.546 176.870 0.132 0.000 1.073 312 L CA 1.657 56.580 54.840 0.140 0.000 0.748 312 L CB -1.602 40.538 42.059 0.136 0.000 0.891 312 L HN 0.157 nan 8.230 nan 0.000 0.431 313 P HA -0.180 nan 4.420 nan 0.000 0.215 313 P C 1.646 179.003 177.300 0.095 0.000 1.157 313 P CA 2.077 65.229 63.100 0.088 0.000 0.868 313 P CB -0.091 31.647 31.700 0.064 0.000 0.788 314 S N -0.644 115.113 115.700 0.094 0.000 2.522 314 S HA 0.139 4.608 4.470 -0.001 0.000 0.227 314 S C 2.029 176.697 174.600 0.112 0.000 0.986 314 S CA 0.610 58.864 58.200 0.091 0.000 0.929 314 S CB -0.962 62.284 63.200 0.077 0.000 0.769 314 S HN 0.131 nan 8.310 nan 0.000 0.529 315 A N 1.288 124.190 122.820 0.136 0.000 2.123 315 A HA 0.274 4.593 4.320 -0.001 0.000 0.214 315 A C 1.918 179.709 177.584 0.345 0.000 1.152 315 A CA 0.476 52.623 52.037 0.183 0.000 0.728 315 A CB -0.376 18.710 19.000 0.142 0.000 0.814 315 A HN 0.493 nan 8.150 nan 0.000 0.464 316 K N 0.064 120.627 120.400 0.273 0.000 2.504 316 K HA 0.039 4.358 4.320 -0.001 0.000 0.199 316 K C 0.580 177.305 176.600 0.208 0.000 1.028 316 K CA 0.442 56.880 56.287 0.252 0.000 1.164 316 K CB 0.054 32.633 32.500 0.133 0.000 0.877 316 K HN 0.715 nan 8.250 nan 0.000 0.508 317 E N -1.039 119.320 120.200 0.265 0.000 2.949 317 E HA 0.019 4.368 4.350 -0.001 0.000 0.182 317 E C -0.054 176.728 176.600 0.303 0.000 1.154 317 E CA -0.254 56.275 56.400 0.214 0.000 1.205 317 E CB -0.093 29.680 29.700 0.122 0.000 1.865 317 E HN -0.044 nan 8.360 nan 0.000 0.516 318 S N 2.219 118.027 115.700 0.179 0.000 2.510 318 S HA 0.095 4.564 4.470 -0.001 0.000 0.279 318 S C -1.961 172.620 174.600 -0.032 0.000 1.284 318 S CA -1.428 56.827 58.200 0.093 0.000 1.059 318 S CB 0.790 64.012 63.200 0.038 0.000 0.901 318 S HN -0.131 nan 8.310 nan 0.000 0.491 319 P HA -0.026 nan 4.420 nan 0.000 0.222 319 P C 0.248 177.380 177.300 -0.280 0.000 1.147 319 P CA 0.902 63.681 63.100 -0.534 0.000 0.790 319 P CB 0.132 31.645 31.700 -0.313 0.000 0.780 320 D N -1.001 119.313 120.400 -0.144 0.000 2.162 320 D HA -0.102 4.538 4.640 -0.001 0.000 0.203 320 D C 1.868 178.093 176.300 -0.126 0.000 0.967 320 D CA 1.043 54.975 54.000 -0.112 0.000 0.840 320 D CB -0.411 40.348 40.800 -0.068 0.000 0.972 320 D HN 0.024 nan 8.370 nan 0.000 0.482 321 K N -0.124 120.220 120.400 -0.093 0.000 2.057 321 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 321 K C 1.748 178.257 176.600 -0.152 0.000 1.050 321 K CA 0.632 56.857 56.287 -0.102 0.000 0.935 321 K CB -0.451 32.039 32.500 -0.016 0.000 0.715 321 K HN 0.051 nan 8.250 nan 0.000 0.439 322 F N 0.765 120.560 119.950 -0.258 0.000 2.134 322 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 322 F C 1.716 177.336 175.800 -0.299 0.000 1.097 322 F CA 1.303 59.146 58.000 -0.261 0.000 1.264 322 F CB -0.267 38.495 39.000 -0.396 0.000 1.001 322 F HN -0.003 nan 8.300 nan 0.000 0.479 323 L N 0.203 121.277 121.223 -0.249 0.000 2.012 323 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 323 L C 2.490 179.124 176.870 -0.394 0.000 1.073 323 L CA 2.267 56.929 54.840 -0.295 0.000 0.748 323 L CB -0.727 41.223 42.059 -0.182 0.000 0.891 323 L HN 0.308 nan 8.230 nan 0.000 0.431 324 E N -0.474 119.481 120.200 -0.408 0.000 2.058 324 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 324 E C 2.115 178.123 176.600 -0.986 0.000 0.997 324 E CA 1.805 57.876 56.400 -0.550 0.000 0.801 324 E CB 0.085 29.492 29.700 -0.489 0.000 0.746 324 E HN 0.315 nan 8.360 nan 0.000 0.450 325 V N 0.532 119.839 119.914 -1.013 0.000 2.469 325 V HA -0.314 3.805 4.120 -0.001 0.000 0.251 325 V C 2.431 178.143 176.094 -0.637 0.000 1.064 325 V CA 1.573 63.250 62.300 -1.039 0.000 1.066 325 V CB -0.458 30.979 31.823 -0.643 0.000 0.667 325 V HN 0.543 nan 8.190 nan 0.000 0.461 326 C N -0.341 118.582 119.300 -0.628 0.000 2.448 326 C HA -0.098 4.361 4.460 -0.001 0.000 0.280 326 C C 2.883 177.716 174.990 -0.262 0.000 1.398 326 C CA 1.349 60.096 59.018 -0.451 0.000 1.774 326 C CB -1.242 26.194 27.740 -0.508 0.000 1.888 326 C HN 0.626 nan 8.230 nan 0.000 0.519 327 T N -0.045 114.337 114.554 -0.286 0.000 2.777 327 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 327 T C 1.468 176.222 174.700 0.089 0.000 1.040 327 T CA 1.252 63.289 62.100 -0.106 0.000 1.141 327 T CB -0.215 68.595 68.868 -0.097 0.000 0.868 327 T HN 0.600 nan 8.240 nan 0.000 0.444 328 W N 1.145 122.393 121.300 -0.087 0.000 2.363 328 W HA 0.030 4.689 4.660 -0.002 0.000 0.296 328 W C 2.291 178.774 176.519 -0.060 0.000 1.212 328 W CA -0.417 56.890 57.345 -0.062 0.000 1.260 328 W CB -1.622 27.805 29.460 -0.055 0.000 1.131 328 W HN 0.099 nan 8.180 nan 0.000 0.530 329 V N 0.724 120.710 119.914 0.120 0.000 2.407 329 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 329 V C 2.029 178.140 176.094 0.029 0.000 1.055 329 V CA 2.177 64.505 62.300 0.046 0.000 1.049 329 V CB -0.797 31.006 31.823 -0.033 0.000 0.662 329 V HN -0.003 nan 8.190 nan 0.000 0.455 330 D N -0.245 120.164 120.400 0.014 0.000 2.117 330 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 330 D C 2.320 178.635 176.300 0.025 0.000 0.987 330 D CA 1.232 55.236 54.000 0.007 0.000 0.829 330 D CB -0.232 40.565 40.800 -0.004 0.000 0.961 330 D HN 0.521 nan 8.370 nan 0.000 0.460 331 Q N 0.027 119.858 119.800 0.052 0.000 2.135 331 Q HA -0.099 4.240 4.340 -0.001 0.000 0.204 331 Q C 2.456 178.472 176.000 0.026 0.000 0.981 331 Q CA 0.746 56.574 55.803 0.041 0.000 0.856 331 Q CB -0.007 28.764 28.738 0.055 0.000 0.902 331 Q HN 0.363 nan 8.270 nan 0.000 0.425 332 I N 0.419 121.011 120.570 0.036 0.000 2.202 332 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 332 I C 2.429 178.556 176.117 0.017 0.000 1.091 332 I CA 0.939 62.255 61.300 0.027 0.000 1.368 332 I CB -0.411 37.613 38.000 0.040 0.000 1.058 332 I HN 0.158 nan 8.210 nan 0.000 0.410 333 A N 0.768 123.598 122.820 0.016 0.000 1.908 333 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 333 A C 2.514 180.100 177.584 0.003 0.000 1.181 333 A CA 1.943 53.984 52.037 0.008 0.000 0.627 333 A CB -0.855 18.147 19.000 0.004 0.000 0.818 333 A HN 0.449 nan 8.150 nan 0.000 0.445 334 A N -0.621 122.201 122.820 0.004 0.000 1.972 334 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 334 A C 2.103 179.685 177.584 -0.003 0.000 1.169 334 A CA 1.422 53.459 52.037 0.000 0.000 0.635 334 A CB -0.463 18.538 19.000 0.002 0.000 0.810 334 A HN 0.483 nan 8.150 nan 0.000 0.446 335 L N -0.519 120.703 121.223 -0.002 0.000 2.209 335 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 335 L C 0.656 177.522 176.870 -0.006 0.000 1.094 335 L CA -0.038 54.799 54.840 -0.006 0.000 0.790 335 L CB -0.442 41.613 42.059 -0.006 0.000 0.932 335 L HN 0.294 nan 8.230 nan 0.000 0.447 336 N N 0.053 118.751 118.700 -0.003 0.000 2.327 336 N HA 0.028 4.767 4.740 -0.001 0.000 0.257 336 N C -0.268 175.236 175.510 -0.010 0.000 1.281 336 N CA -0.103 52.944 53.050 -0.005 0.000 0.942 336 N CB 0.265 38.751 38.487 -0.001 0.000 1.199 336 N HN -0.075 nan 8.380 nan 0.000 0.532 337 D N -0.196 120.196 120.400 -0.014 0.000 2.741 337 D HA 0.009 4.648 4.640 -0.001 0.000 0.233 337 D C -0.180 176.112 176.300 -0.013 0.000 1.160 337 D CA 0.138 54.128 54.000 -0.015 0.000 1.003 337 D CB -0.423 40.364 40.800 -0.021 0.000 1.064 337 D HN 0.181 nan 8.370 nan 0.000 0.503 338 S N 0.684 116.378 115.700 -0.009 0.000 2.531 338 S HA 0.110 4.579 4.470 -0.001 0.000 0.279 338 S C 1.052 175.647 174.600 -0.008 0.000 1.305 338 S CA 0.040 58.235 58.200 -0.008 0.000 1.058 338 S CB 0.656 63.853 63.200 -0.005 0.000 0.899 338 S HN 0.238 nan 8.310 nan 0.000 0.493 339 K N 1.849 122.244 120.400 -0.007 0.000 2.529 339 K HA 0.097 4.417 4.320 -0.001 0.000 0.215 339 K C 0.645 177.242 176.600 -0.005 0.000 1.286 339 K CA 0.313 56.596 56.287 -0.007 0.000 0.997 339 K CB 0.808 33.303 32.500 -0.009 0.000 1.063 339 K HN 0.703 nan 8.250 nan 0.000 0.590 340 T N -1.436 113.116 114.554 -0.003 0.000 3.337 340 T HA 0.248 4.597 4.350 -0.001 0.000 0.299 340 T C 0.038 174.738 174.700 0.001 0.000 0.998 340 T CA -0.563 61.536 62.100 -0.001 0.000 0.948 340 T CB 0.185 69.052 68.868 -0.001 0.000 1.170 340 T HN -0.066 nan 8.240 nan 0.000 0.508 341 R N 1.247 121.747 120.500 0.000 0.000 2.590 341 R HA 0.352 4.691 4.340 -0.001 0.000 0.274 341 R C 0.650 176.951 176.300 0.003 0.000 1.061 341 R CA 0.109 56.210 56.100 0.001 0.000 1.081 341 R CB 0.552 30.851 30.300 -0.001 0.000 0.984 341 R HN 0.262 nan 8.270 nan 0.000 0.448 342 K N 0.846 121.249 120.400 0.006 0.000 2.418 342 K HA 0.120 4.440 4.320 -0.001 0.000 0.208 342 K C -0.140 176.466 176.600 0.009 0.000 1.261 342 K CA 0.260 56.553 56.287 0.010 0.000 0.874 342 K CB 0.575 33.085 32.500 0.017 0.000 1.451 342 K HN 0.486 nan 8.250 nan 0.000 0.466 343 T N 2.833 117.396 114.554 0.014 0.000 2.761 343 T HA 0.154 4.503 4.350 -0.001 0.000 0.296 343 T C 0.160 174.846 174.700 -0.024 0.000 0.934 343 T CA -0.130 61.975 62.100 0.008 0.000 1.091 343 T CB 1.022 69.914 68.868 0.040 0.000 0.896 343 T HN 0.345 nan 8.240 nan 0.000 0.515 344 T N -1.083 113.444 114.554 -0.045 0.000 2.773 344 T HA 0.440 4.789 4.350 -0.001 0.000 0.278 344 T C 1.713 176.349 174.700 -0.106 0.000 1.011 344 T CA -0.190 61.872 62.100 -0.064 0.000 1.014 344 T CB 1.079 69.921 68.868 -0.043 0.000 1.293 344 T HN 0.335 nan 8.240 nan 0.000 0.554 345 S N -0.530 115.102 115.700 -0.113 0.000 2.447 345 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 345 S C 1.624 176.158 174.600 -0.110 0.000 1.006 345 S CA 1.073 59.185 58.200 -0.147 0.000 0.957 345 S CB -0.680 62.431 63.200 -0.148 0.000 0.773 345 S HN 0.696 nan 8.310 nan 0.000 0.507 346 E N 1.843 121.998 120.200 -0.076 0.000 2.046 346 E HA -0.057 4.292 4.350 -0.001 0.000 0.190 346 E C 2.491 179.065 176.600 -0.043 0.000 0.982 346 E CA 1.858 58.227 56.400 -0.051 0.000 0.800 346 E CB -0.828 28.852 29.700 -0.033 0.000 0.756 346 E HN 0.845 nan 8.360 nan 0.000 0.449 347 T N -1.921 112.607 114.554 -0.044 0.000 2.833 347 T HA -0.107 4.242 4.350 -0.001 0.000 0.269 347 T C 1.956 176.631 174.700 -0.041 0.000 1.054 347 T CA 1.208 63.297 62.100 -0.020 0.000 1.135 347 T CB -0.537 68.330 68.868 -0.001 0.000 0.869 347 T HN -0.019 nan 8.240 nan 0.000 0.466 348 V N 1.451 121.277 119.914 -0.145 0.000 2.667 348 V HA 0.049 4.168 4.120 -0.001 0.000 0.252 348 V C 2.775 178.840 176.094 -0.048 0.000 1.065 348 V CA 1.423 63.592 62.300 -0.217 0.000 1.083 348 V CB -0.806 30.851 31.823 -0.276 0.000 0.692 348 V HN 0.470 nan 8.190 nan 0.000 0.468 349 R N 0.775 121.248 120.500 -0.045 0.000 2.328 349 R HA 0.002 4.341 4.340 -0.001 0.000 0.207 349 R C 1.663 177.967 176.300 0.006 0.000 1.056 349 R CA 0.832 56.917 56.100 -0.025 0.000 1.016 349 R CB -0.197 30.081 30.300 -0.036 0.000 0.872 349 R HN 0.480 nan 8.270 nan 0.000 0.471 350 A N 0.682 123.520 122.820 0.030 0.000 2.268 350 A HA 0.166 4.485 4.320 -0.001 0.000 0.221 350 A C 0.381 178.004 177.584 0.066 0.000 1.287 350 A CA -0.042 52.023 52.037 0.047 0.000 0.902 350 A CB -0.291 18.744 19.000 0.058 0.000 0.877 350 A HN 0.139 nan 8.150 nan 0.000 0.487 351 V N 0.000 119.954 119.914 0.066 0.000 2.409 351 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 351 V CA 0.000 62.347 62.300 0.078 0.000 1.235 351 V CB 0.000 31.895 31.823 0.119 0.000 1.184 351 V HN 0.000 nan 8.190 nan 0.000 0.556