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 3p5g_1_C DATA FIRST_RESID 197 DATA SEQUENCE QGWKYFKGNF YYFSLIPKTW YSAEQFcVSR NSHLTSVTSE SEQEFLYKTA DATA SEQUENCE GGLIYWIGLT KAGMEGDWSW VDDTPFNKVQ SARFWIPGEP NNAGNNEHcG DATA SEQUENCE NIKAPSLQAW NDAPcDKTFL FIcKRPYVP 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 197 Q HA 0.000 nan 4.340 nan 0.000 0.214 197 Q C 0.000 176.167 176.000 0.278 0.000 1.003 197 Q CA 0.000 55.946 55.803 0.238 0.000 1.022 197 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 198 G N -0.255 108.671 108.800 0.209 0.000 2.179 198 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 198 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 198 G C -0.856 174.107 174.900 0.106 0.000 0.990 198 G CA -0.206 44.937 45.100 0.071 0.000 0.646 198 G HN 0.291 nan 8.290 nan 0.000 0.517 199 W N 2.208 123.702 121.300 0.324 0.000 2.335 199 W HA 0.672 5.332 4.660 -0.000 0.000 0.307 199 W C 0.534 177.375 176.519 0.537 0.000 1.117 199 W CA -0.658 56.942 57.345 0.425 0.000 1.228 199 W CB 0.923 30.529 29.460 0.243 0.000 1.240 199 W HN -0.061 nan 8.180 nan 0.000 0.468 200 K N 3.397 124.294 120.400 0.828 0.000 2.182 200 K HA 0.297 4.617 4.320 0.000 0.000 0.262 200 K C -1.242 175.795 176.600 0.728 0.000 0.957 200 K CA -1.215 55.497 56.287 0.709 0.000 0.842 200 K CB 1.945 34.798 32.500 0.588 0.000 1.099 200 K HN 0.345 nan 8.250 nan 0.000 0.438 201 Y N 2.887 123.356 120.300 0.282 0.000 2.313 201 Y HA 0.402 4.952 4.550 0.000 0.000 0.332 201 Y C -1.232 174.584 175.900 -0.140 0.000 1.071 201 Y CA -0.864 57.134 58.100 -0.169 0.000 1.169 201 Y CB 0.633 38.819 38.460 -0.457 0.000 1.192 201 Y HN 0.561 nan 8.280 nan 0.000 0.487 202 F N 6.245 125.560 119.950 -1.059 0.000 2.689 202 F HA 0.317 4.844 4.527 -0.000 0.000 0.332 202 F C -0.622 174.655 175.800 -0.873 0.000 1.209 202 F CA -1.270 56.112 58.000 -1.031 0.000 1.028 202 F CB 0.955 39.042 39.000 -1.521 0.000 1.291 202 F HN 0.626 nan 8.300 nan 0.000 0.500 203 K N 4.982 124.558 120.400 -1.373 0.000 3.278 203 K HA -0.193 4.127 4.320 0.000 0.000 0.270 203 K C 0.861 177.142 176.600 -0.533 0.000 0.955 203 K CA 1.062 56.794 56.287 -0.925 0.000 0.723 203 K CB -1.568 30.297 32.500 -1.057 0.000 1.382 203 K HN 1.513 nan 8.250 nan 0.000 0.461 204 G N -0.721 107.752 108.800 -0.545 0.000 2.175 204 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 204 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 204 G C -0.150 174.716 174.900 -0.057 0.000 0.982 204 G CA 0.232 45.274 45.100 -0.097 0.000 0.641 204 G HN 0.459 nan 8.290 nan 0.000 0.527 205 N N -0.731 117.800 118.700 -0.282 0.000 2.321 205 N HA 0.698 5.438 4.740 0.000 0.000 0.290 205 N C -1.371 174.003 175.510 -0.226 0.000 1.212 205 N CA -0.458 52.486 53.050 -0.176 0.000 0.767 205 N CB 1.468 39.791 38.487 -0.273 0.000 1.494 205 N HN -0.012 nan 8.380 nan 0.000 0.479 206 F N 1.018 121.008 119.950 0.066 0.000 2.450 206 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 206 F C -0.364 175.659 175.800 0.371 0.000 1.093 206 F CA -0.350 57.860 58.000 0.349 0.000 1.003 206 F CB 0.947 40.147 39.000 0.332 0.000 1.151 206 F HN 0.306 nan 8.300 nan 0.000 0.474 207 Y N 1.785 122.586 120.300 0.835 0.000 2.425 207 Y HA 0.381 4.931 4.550 0.000 0.000 0.344 207 Y C -1.206 174.939 175.900 0.408 0.000 0.969 207 Y CA -1.167 57.286 58.100 0.589 0.000 1.052 207 Y CB 1.727 40.491 38.460 0.507 0.000 1.215 207 Y HN 0.479 nan 8.280 nan 0.000 0.451 208 Y N 3.768 124.002 120.300 -0.109 0.000 2.328 208 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 208 Y C -1.653 174.006 175.900 -0.401 0.000 0.958 208 Y CA -1.608 56.161 58.100 -0.552 0.000 1.167 208 Y CB 0.530 38.142 38.460 -1.413 0.000 1.151 208 Y HN 0.528 nan 8.280 nan 0.000 0.470 209 F N 5.168 124.698 119.950 -0.700 0.000 2.371 209 F HA 0.285 4.812 4.527 0.000 0.000 0.363 209 F C 0.775 176.109 175.800 -0.776 0.000 1.122 209 F CA -0.690 56.919 58.000 -0.651 0.000 1.129 209 F CB 0.940 39.562 39.000 -0.631 0.000 1.173 209 F HN 0.544 nan 8.300 nan 0.000 0.489 210 S N 3.753 119.088 115.700 -0.609 0.000 2.584 210 S HA 0.265 4.735 4.470 0.000 0.000 0.270 210 S C 0.744 175.112 174.600 -0.386 0.000 1.346 210 S CA -0.646 57.096 58.200 -0.763 0.000 1.018 210 S CB 0.941 63.236 63.200 -1.508 0.000 0.899 210 S HN 0.720 nan 8.310 nan 0.000 0.542 211 L N 0.460 121.505 121.223 -0.296 0.000 2.463 211 L HA 0.407 4.747 4.340 0.000 0.000 0.219 211 L C 0.109 176.909 176.870 -0.116 0.000 1.088 211 L CA 0.330 55.077 54.840 -0.155 0.000 0.849 211 L CB -0.125 41.880 42.059 -0.089 0.000 1.012 211 L HN 0.596 nan 8.230 nan 0.000 0.468 212 I N 1.187 121.679 120.570 -0.130 0.000 2.474 212 I HA 0.313 4.483 4.170 0.000 0.000 0.294 212 I C -2.354 173.781 176.117 0.031 0.000 1.005 212 I CA -2.041 59.239 61.300 -0.033 0.000 1.113 212 I CB 2.318 40.329 38.000 0.019 0.000 1.289 212 I HN -0.241 nan 8.210 nan 0.000 0.436 213 P HA 0.371 nan 4.420 nan 0.000 0.284 213 P C -1.350 176.084 177.300 0.223 0.000 1.253 213 P CA -0.513 62.678 63.100 0.152 0.000 0.800 213 P CB 1.398 33.121 31.700 0.038 0.000 0.961 214 K N 0.091 120.700 120.400 0.348 0.000 2.495 214 K HA 0.438 4.758 4.320 0.000 0.000 0.268 214 K C 0.115 176.943 176.600 0.380 0.000 1.008 214 K CA -0.717 55.720 56.287 0.251 0.000 0.882 214 K CB 1.570 34.118 32.500 0.081 0.000 1.443 214 K HN 0.441 nan 8.250 nan 0.000 0.447 215 T N -2.396 112.314 114.554 0.259 0.000 2.802 215 T HA -0.022 4.329 4.350 0.000 0.000 0.305 215 T C 0.967 175.713 174.700 0.075 0.000 1.053 215 T CA -0.265 62.025 62.100 0.317 0.000 1.058 215 T CB 0.442 69.430 68.868 0.201 0.000 0.988 215 T HN 0.780 nan 8.240 nan 0.000 0.539 216 W N 0.623 121.617 121.300 -0.510 0.000 2.333 216 W HA -0.201 4.459 4.660 -0.000 0.000 0.316 216 W C 2.165 178.450 176.519 -0.389 0.000 1.215 216 W CA 1.403 58.133 57.345 -1.024 0.000 1.278 216 W CB -0.566 28.123 29.460 -1.285 0.000 1.154 216 W HN 0.841 nan 8.180 nan 0.000 0.486 217 Y N 0.626 120.932 120.300 0.010 0.000 2.263 217 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 217 Y C 2.627 178.416 175.900 -0.184 0.000 1.130 217 Y CA 2.258 60.323 58.100 -0.059 0.000 1.179 217 Y CB -0.751 37.791 38.460 0.137 0.000 0.998 217 Y HN -0.169 nan 8.280 nan 0.000 0.532 218 S N -0.001 115.612 115.700 -0.146 0.000 2.402 218 S HA -0.163 4.307 4.470 0.000 0.000 0.229 218 S C 2.236 176.604 174.600 -0.388 0.000 1.021 218 S CA 0.854 58.933 58.200 -0.203 0.000 0.974 218 S CB -0.614 62.563 63.200 -0.039 0.000 0.800 218 S HN 0.609 nan 8.310 nan 0.000 0.484 219 A N 1.593 124.082 122.820 -0.552 0.000 1.877 219 A HA -0.140 4.180 4.320 0.000 0.000 0.216 219 A C 2.023 179.115 177.584 -0.821 0.000 1.186 219 A CA 1.905 53.309 52.037 -1.055 0.000 0.620 219 A CB -0.701 17.725 19.000 -0.958 0.000 0.822 219 A HN 0.461 nan 8.150 nan 0.000 0.443 220 E N -0.114 119.612 120.200 -0.790 0.000 2.085 220 E HA -0.218 4.132 4.350 0.000 0.000 0.194 220 E C 2.109 178.418 176.600 -0.485 0.000 0.994 220 E CA 1.747 57.753 56.400 -0.657 0.000 0.801 220 E CB -0.276 28.919 29.700 -0.842 0.000 0.743 220 E HN 0.554 nan 8.360 nan 0.000 0.453 221 Q N -0.731 118.727 119.800 -0.570 0.000 2.124 221 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 221 Q C 2.170 178.044 176.000 -0.209 0.000 0.977 221 Q CA 1.342 56.910 55.803 -0.392 0.000 0.850 221 Q CB -0.451 28.059 28.738 -0.379 0.000 0.901 221 Q HN 0.445 nan 8.270 nan 0.000 0.429 222 F N 0.536 120.287 119.950 -0.331 0.000 2.102 222 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 222 F C 2.357 178.074 175.800 -0.140 0.000 1.105 222 F CA 1.271 59.152 58.000 -0.199 0.000 1.239 222 F CB -0.241 38.646 39.000 -0.188 0.000 0.991 222 F HN 0.043 nan 8.300 nan 0.000 0.474 223 c N -0.147 118.519 118.600 0.110 0.000 2.413 223 c HA -0.183 4.387 4.570 0.000 0.000 0.276 223 c C 2.793 176.811 174.090 -0.121 0.000 1.236 223 c CA 1.123 57.502 56.329 0.083 0.000 1.735 223 c CB -1.285 41.267 42.510 0.069 0.000 2.031 223 c HN 0.440 nan 8.230 nan 0.000 0.474 224 V N 2.021 121.812 119.914 -0.205 0.000 2.332 224 V HA -0.218 3.902 4.120 0.000 0.000 0.248 224 V C 2.633 178.596 176.094 -0.218 0.000 1.055 224 V CA 2.528 64.679 62.300 -0.247 0.000 1.038 224 V CB -1.031 30.667 31.823 -0.208 0.000 0.651 224 V HN 0.788 nan 8.190 nan 0.000 0.450 225 S N 0.256 115.811 115.700 -0.242 0.000 2.469 225 S HA -0.146 4.324 4.470 0.000 0.000 0.238 225 S C 1.602 176.035 174.600 -0.278 0.000 0.998 225 S CA 0.829 58.873 58.200 -0.260 0.000 0.957 225 S CB -0.261 62.754 63.200 -0.309 0.000 0.764 225 S HN 0.536 nan 8.310 nan 0.000 0.514 226 R N 1.338 121.672 120.500 -0.277 0.000 2.552 226 R HA 0.289 4.629 4.340 0.000 0.000 0.314 226 R C 0.103 176.318 176.300 -0.141 0.000 1.041 226 R CA 0.150 56.143 56.100 -0.178 0.000 1.076 226 R CB -1.270 28.995 30.300 -0.058 0.000 1.290 226 R HN 0.509 nan 8.270 nan 0.000 0.563 227 N N 1.011 119.606 118.700 -0.175 0.000 2.740 227 N HA -0.191 4.549 4.740 0.000 0.000 0.248 227 N C -1.054 174.344 175.510 -0.187 0.000 1.062 227 N CA 0.935 53.874 53.050 -0.185 0.000 0.704 227 N CB -0.797 37.580 38.487 -0.183 0.000 0.968 227 N HN 0.499 nan 8.380 nan 0.000 0.547 228 S N -1.818 113.763 115.700 -0.197 0.000 2.776 228 S HA 0.714 5.184 4.470 0.000 0.000 0.292 228 S C -1.003 173.405 174.600 -0.320 0.000 1.187 228 S CA -0.950 57.176 58.200 -0.124 0.000 0.834 228 S CB 2.393 65.694 63.200 0.168 0.000 1.199 228 S HN 0.217 nan 8.310 nan 0.000 0.514 229 H N -0.589 118.520 119.070 0.066 0.000 2.928 229 H HA 0.476 5.032 4.556 0.000 0.000 0.371 229 H C -0.739 174.620 175.328 0.052 0.000 1.186 229 H CA -0.710 55.355 56.048 0.029 0.000 1.134 229 H CB 1.366 31.149 29.762 0.036 0.000 1.824 229 H HN 0.554 nan 8.280 nan 0.000 0.554 230 L N 1.393 122.696 121.223 0.134 0.000 2.559 230 L HA -0.055 4.285 4.340 0.000 0.000 0.282 230 L C 1.246 178.219 176.870 0.172 0.000 1.232 230 L CA 0.622 55.526 54.840 0.106 0.000 0.885 230 L CB 0.216 42.240 42.059 -0.057 0.000 1.131 230 L HN 0.514 nan 8.230 nan 0.000 0.498 231 T N 2.503 117.150 114.554 0.155 0.000 2.930 231 T HA 0.141 4.491 4.350 0.000 0.000 0.306 231 T C 0.410 175.115 174.700 0.008 0.000 1.045 231 T CA -0.619 61.543 62.100 0.104 0.000 1.134 231 T CB 0.340 69.302 68.868 0.158 0.000 0.961 231 T HN 0.751 nan 8.240 nan 0.000 0.545 232 S N 3.102 118.664 115.700 -0.230 0.000 2.669 232 S HA 0.696 5.166 4.470 0.000 0.000 0.270 232 S C -0.609 173.546 174.600 -0.741 0.000 1.225 232 S CA -0.860 56.764 58.200 -0.960 0.000 0.991 232 S CB 1.393 63.988 63.200 -1.008 0.000 0.987 232 S HN 0.570 nan 8.310 nan 0.000 0.552 233 V N 1.381 120.671 119.914 -1.041 0.000 2.524 233 V HA 0.535 4.655 4.120 0.000 0.000 0.297 233 V C 0.373 176.419 176.094 -0.080 0.000 1.035 233 V CA -0.239 61.904 62.300 -0.262 0.000 0.867 233 V CB 1.261 33.149 31.823 0.109 0.000 1.004 233 V HN 1.191 nan 8.190 nan 0.000 0.426 234 T N -1.101 113.441 114.554 -0.021 0.000 3.275 234 T HA 0.396 4.746 4.350 0.000 0.000 0.298 234 T C 0.174 174.966 174.700 0.154 0.000 0.988 234 T CA 0.302 62.454 62.100 0.087 0.000 0.936 234 T CB 0.201 69.071 68.868 0.002 0.000 1.159 234 T HN 0.932 nan 8.240 nan 0.000 0.519 235 S N -0.606 115.192 115.700 0.163 0.000 2.567 235 S HA 0.438 4.908 4.470 0.000 0.000 0.270 235 S C 0.490 175.219 174.600 0.215 0.000 1.152 235 S CA -0.557 57.768 58.200 0.208 0.000 0.835 235 S CB 1.853 65.144 63.200 0.152 0.000 1.115 235 S HN 0.128 nan 8.310 nan 0.000 0.459 236 E N 1.384 121.770 120.200 0.310 0.000 2.085 236 E HA -0.193 4.157 4.350 0.000 0.000 0.194 236 E C 1.858 178.530 176.600 0.120 0.000 0.994 236 E CA 2.038 58.609 56.400 0.286 0.000 0.801 236 E CB -0.281 29.568 29.700 0.248 0.000 0.743 236 E HN 0.778 nan 8.360 nan 0.000 0.453 237 S N 0.033 115.813 115.700 0.133 0.000 2.382 237 S HA -0.217 4.253 4.470 0.000 0.000 0.228 237 S C 2.018 176.623 174.600 0.007 0.000 1.027 237 S CA 1.346 59.630 58.200 0.141 0.000 0.991 237 S CB -0.226 63.133 63.200 0.266 0.000 0.823 237 S HN 0.405 nan 8.310 nan 0.000 0.469 238 E N 0.965 121.175 120.200 0.017 0.000 2.047 238 E HA -0.238 4.112 4.350 0.000 0.000 0.191 238 E C 2.310 178.756 176.600 -0.257 0.000 0.987 238 E CA 1.254 57.529 56.400 -0.208 0.000 0.799 238 E CB -0.264 29.450 29.700 0.023 0.000 0.752 238 E HN 0.643 nan 8.360 nan 0.000 0.449 239 Q N 1.103 120.760 119.800 -0.238 0.000 2.096 239 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 239 Q C 1.908 177.844 176.000 -0.106 0.000 0.982 239 Q CA 2.111 57.755 55.803 -0.266 0.000 0.850 239 Q CB -0.136 28.195 28.738 -0.679 0.000 0.901 239 Q HN 0.355 nan 8.270 nan 0.000 0.422 240 E N -1.010 119.120 120.200 -0.117 0.000 2.051 240 E HA -0.210 4.140 4.350 0.000 0.000 0.192 240 E C 1.743 178.040 176.600 -0.506 0.000 0.991 240 E CA 1.208 57.449 56.400 -0.266 0.000 0.799 240 E CB -0.349 29.276 29.700 -0.126 0.000 0.748 240 E HN 0.505 nan 8.360 nan 0.000 0.449 241 F N 1.451 121.042 119.950 -0.599 0.000 2.126 241 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 241 F C 1.889 177.369 175.800 -0.534 0.000 1.096 241 F CA 1.479 59.059 58.000 -0.701 0.000 1.255 241 F CB -0.267 37.956 39.000 -1.294 0.000 0.997 241 F HN 0.004 nan 8.300 nan 0.000 0.479 242 L N -0.557 120.341 121.223 -0.543 0.000 2.027 242 L HA -0.223 4.118 4.340 0.000 0.000 0.206 242 L C 2.623 179.356 176.870 -0.229 0.000 1.074 242 L CA 1.785 56.402 54.840 -0.372 0.000 0.745 242 L CB -1.268 40.703 42.059 -0.148 0.000 0.898 242 L HN 0.437 nan 8.230 nan 0.000 0.433 243 Y N 0.027 120.213 120.300 -0.190 0.000 2.314 243 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 243 Y C 2.246 178.048 175.900 -0.163 0.000 1.129 243 Y CA 0.603 58.634 58.100 -0.115 0.000 1.201 243 Y CB -0.651 37.767 38.460 -0.070 0.000 0.999 243 Y HN -0.063 nan 8.280 nan 0.000 0.541 244 K N 0.175 120.124 120.400 -0.752 0.000 2.057 244 K HA -0.076 4.244 4.320 0.000 0.000 0.206 244 K C 1.975 178.303 176.600 -0.452 0.000 1.050 244 K CA 1.835 57.784 56.287 -0.563 0.000 0.935 244 K CB -0.361 31.759 32.500 -0.632 0.000 0.715 244 K HN 0.331 nan 8.250 nan 0.000 0.439 245 T N 1.233 115.390 114.554 -0.662 0.000 2.867 245 T HA -0.097 4.253 4.350 0.000 0.000 0.268 245 T C 1.975 176.229 174.700 -0.744 0.000 1.057 245 T CA 1.179 62.761 62.100 -0.862 0.000 1.136 245 T CB -0.178 67.808 68.868 -1.470 0.000 0.874 245 T HN 0.298 nan 8.240 nan 0.000 0.466 246 A N 0.971 123.539 122.820 -0.420 0.000 1.972 246 A HA 0.299 4.619 4.320 0.000 0.000 0.219 246 A C 2.128 179.736 177.584 0.040 0.000 1.169 246 A CA 1.368 53.381 52.037 -0.041 0.000 0.635 246 A CB -1.286 17.837 19.000 0.204 0.000 0.810 246 A HN 0.825 nan 8.150 nan 0.000 0.446 247 G N -2.155 106.613 108.800 -0.054 0.000 2.305 247 G HA2 0.125 4.085 3.960 0.000 0.000 0.287 247 G HA3 0.125 4.085 3.960 0.000 0.000 0.287 247 G C 1.490 176.400 174.900 0.016 0.000 1.036 247 G CA 1.080 46.157 45.100 -0.038 0.000 0.887 247 G HN 2.134 nan 8.290 nan 0.000 0.505 248 G N -2.134 106.701 108.800 0.058 0.000 2.195 248 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 248 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 248 G C 0.499 175.414 174.900 0.025 0.000 0.984 248 G CA 0.455 45.579 45.100 0.039 0.000 0.633 248 G HN 1.254 nan 8.290 nan 0.000 0.525 249 L N 0.998 122.250 121.223 0.049 0.000 2.399 249 L HA 0.585 4.925 4.340 0.000 0.000 0.266 249 L C 0.930 177.739 176.870 -0.101 0.000 1.114 249 L CA -0.891 53.908 54.840 -0.067 0.000 0.804 249 L CB 1.067 43.035 42.059 -0.152 0.000 1.146 249 L HN 0.067 nan 8.230 nan 0.000 0.451 250 I N 1.735 122.151 120.570 -0.257 0.000 2.331 250 I HA 0.248 4.418 4.170 0.000 0.000 0.292 250 I C -1.065 174.792 176.117 -0.433 0.000 0.998 250 I CA -0.307 60.834 61.300 -0.264 0.000 1.267 250 I CB 0.602 38.418 38.000 -0.307 0.000 1.386 250 I HN 0.363 nan 8.210 nan 0.000 0.476 251 Y N 3.747 123.958 120.300 -0.149 0.000 2.391 251 Y HA 0.295 4.845 4.550 -0.000 0.000 0.341 251 Y C -0.449 175.437 175.900 -0.023 0.000 0.965 251 Y CA -0.752 57.314 58.100 -0.057 0.000 1.067 251 Y CB 1.345 39.801 38.460 -0.006 0.000 1.199 251 Y HN 0.499 nan 8.280 nan 0.000 0.450 252 W N 5.656 127.104 121.300 0.247 0.000 2.257 252 W HA 0.328 4.988 4.660 0.001 0.000 0.337 252 W C 0.335 176.984 176.519 0.217 0.000 1.321 252 W CA -0.240 57.260 57.345 0.257 0.000 1.267 252 W CB 0.373 30.038 29.460 0.341 0.000 1.187 252 W HN 0.386 nan 8.180 nan 0.000 0.565 253 I N -0.303 120.573 120.570 0.509 0.000 3.436 253 I HA 0.749 4.919 4.170 0.000 0.000 0.296 253 I C 1.141 177.557 176.117 0.499 0.000 1.143 253 I CA -1.256 60.253 61.300 0.348 0.000 1.009 253 I CB 1.124 39.228 38.000 0.173 0.000 1.301 253 I HN 0.477 nan 8.210 nan 0.000 0.503 254 G N 1.677 110.778 108.800 0.502 0.000 3.279 254 G HA2 0.238 4.198 3.960 0.000 0.000 0.230 254 G HA3 0.238 4.198 3.960 0.000 0.000 0.230 254 G C 0.297 175.656 174.900 0.765 0.000 1.230 254 G CA -0.187 45.299 45.100 0.644 0.000 0.891 254 G HN 0.379 nan 8.290 nan 0.000 0.518 255 L N 1.160 122.673 121.223 0.484 0.000 2.313 255 L HA 0.475 4.815 4.340 0.000 0.000 0.282 255 L C 0.146 177.082 176.870 0.111 0.000 1.092 255 L CA 0.068 54.906 54.840 -0.004 0.000 0.831 255 L CB 1.534 43.347 42.059 -0.410 0.000 1.159 255 L HN 0.053 nan 8.230 nan 0.000 0.442 256 T N 3.439 118.024 114.554 0.051 0.000 2.889 256 T HA 0.295 4.645 4.350 0.000 0.000 0.315 256 T C -0.867 173.631 174.700 -0.335 0.000 1.291 256 T CA -0.813 61.149 62.100 -0.230 0.000 1.028 256 T CB 1.351 69.756 68.868 -0.771 0.000 1.235 256 T HN 0.442 nan 8.240 nan 0.000 0.491 257 K N 1.729 121.724 120.400 -0.674 0.000 2.326 257 K HA 0.671 4.991 4.320 0.000 0.000 0.275 257 K C -0.517 175.808 176.600 -0.458 0.000 1.018 257 K CA -0.466 55.361 56.287 -0.766 0.000 0.962 257 K CB 1.058 33.017 32.500 -0.903 0.000 0.953 257 K HN 0.615 nan 8.250 nan 0.000 0.475 258 A N 1.771 124.369 122.820 -0.370 0.000 2.427 258 A HA 0.757 5.077 4.320 0.000 0.000 0.298 258 A C -0.299 177.161 177.584 -0.207 0.000 1.036 258 A CA -0.038 51.856 52.037 -0.239 0.000 0.701 258 A CB 1.513 20.424 19.000 -0.148 0.000 1.250 258 A HN 0.827 nan 8.150 nan 0.000 0.412 259 G N 0.617 109.310 108.800 -0.178 0.000 2.541 259 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 259 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 259 G C 0.489 175.295 174.900 -0.158 0.000 1.286 259 G CA -0.107 44.909 45.100 -0.140 0.000 0.894 259 G HN 0.919 nan 8.290 nan 0.000 0.575 260 M N 0.152 119.680 119.600 -0.120 0.000 2.296 260 M HA -0.006 4.474 4.480 0.000 0.000 0.265 260 M C 2.018 178.243 176.300 -0.126 0.000 1.064 260 M CA 1.585 56.816 55.300 -0.115 0.000 1.109 260 M CB -0.264 32.287 32.600 -0.082 0.000 1.396 260 M HN 0.584 nan 8.290 nan 0.000 0.430 261 E N 0.015 120.141 120.200 -0.123 0.000 2.435 261 E HA 0.079 4.430 4.350 0.000 0.000 0.195 261 E C 1.339 177.832 176.600 -0.178 0.000 1.029 261 E CA 0.738 57.066 56.400 -0.120 0.000 0.865 261 E CB -0.157 29.493 29.700 -0.084 0.000 0.833 261 E HN 0.603 nan 8.360 nan 0.000 0.510 262 G N 2.632 111.286 108.800 -0.244 0.000 2.176 262 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 262 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 262 G C -0.425 174.200 174.900 -0.458 0.000 1.024 262 G CA 0.233 45.108 45.100 -0.373 0.000 0.755 262 G HN 0.154 nan 8.290 nan 0.000 0.507 263 D N -0.463 119.740 120.400 -0.328 0.000 2.414 263 D HA 0.245 4.885 4.640 0.000 0.000 0.242 263 D C 0.954 176.966 176.300 -0.479 0.000 1.129 263 D CA 0.106 53.928 54.000 -0.297 0.000 0.885 263 D CB 0.433 41.155 40.800 -0.129 0.000 1.198 263 D HN 0.347 nan 8.370 nan 0.000 0.437 264 W N 1.284 122.307 121.300 -0.462 0.000 2.158 264 W HA 0.185 4.845 4.660 0.001 0.000 0.339 264 W C 1.056 176.996 176.519 -0.966 0.000 1.294 264 W CA -0.076 56.800 57.345 -0.781 0.000 1.231 264 W CB 0.460 29.302 29.460 -1.030 0.000 1.143 264 W HN 0.225 nan 8.180 nan 0.000 0.571 265 S N 1.132 116.552 115.700 -0.466 0.000 2.651 265 S HA 0.635 5.106 4.470 0.000 0.000 0.279 265 S C -1.677 172.797 174.600 -0.210 0.000 1.148 265 S CA -1.311 56.736 58.200 -0.255 0.000 0.837 265 S CB 1.118 64.271 63.200 -0.078 0.000 1.138 265 S HN 0.456 nan 8.310 nan 0.000 0.478 266 W N 0.735 122.179 121.300 0.240 0.000 2.429 266 W HA 0.569 5.229 4.660 -0.000 0.000 0.314 266 W C 1.294 177.912 176.519 0.165 0.000 1.062 266 W CA -0.890 56.590 57.345 0.224 0.000 1.211 266 W CB 1.784 31.376 29.460 0.220 0.000 1.305 266 W HN 0.609 nan 8.180 nan 0.000 0.476 267 V N 3.142 123.339 119.914 0.471 0.000 2.594 267 V HA -0.273 3.847 4.120 0.000 0.000 0.253 267 V C 1.667 177.776 176.094 0.024 0.000 1.069 267 V CA 2.630 65.112 62.300 0.302 0.000 1.082 267 V CB -0.372 31.695 31.823 0.406 0.000 0.680 267 V HN 0.716 nan 8.190 nan 0.000 0.469 268 D N -1.851 118.550 120.400 0.001 0.000 2.363 268 D HA -0.040 4.600 4.640 0.000 0.000 0.226 268 D C 0.767 177.020 176.300 -0.078 0.000 1.020 268 D CA 0.802 54.640 54.000 -0.270 0.000 0.892 268 D CB -0.220 40.509 40.800 -0.118 0.000 0.900 268 D HN 0.529 nan 8.370 nan 0.000 0.531 269 D N -1.384 119.063 120.400 0.079 0.000 2.876 269 D HA -0.142 4.498 4.640 0.000 0.000 0.196 269 D C -0.569 175.835 176.300 0.173 0.000 1.014 269 D CA 1.026 55.098 54.000 0.120 0.000 1.012 269 D CB -2.183 38.650 40.800 0.055 0.000 1.080 269 D HN 0.281 nan 8.370 nan 0.000 0.438 270 T N 2.537 117.213 114.554 0.205 0.000 2.866 270 T HA 0.230 4.580 4.350 0.000 0.000 0.293 270 T C -2.220 172.715 174.700 0.392 0.000 1.005 270 T CA -0.384 61.851 62.100 0.225 0.000 1.162 270 T CB 0.882 69.808 68.868 0.096 0.000 0.968 270 T HN -0.046 nan 8.240 nan 0.000 0.530 271 P HA 0.092 nan 4.420 nan 0.000 0.264 271 P C -0.457 177.112 177.300 0.448 0.000 1.193 271 P CA -0.320 62.968 63.100 0.314 0.000 0.763 271 P CB 0.222 32.046 31.700 0.205 0.000 0.810 272 F N 3.821 123.949 119.950 0.296 0.000 2.467 272 F HA 0.210 4.737 4.527 -0.000 0.000 0.362 272 F C 0.703 176.661 175.800 0.264 0.000 1.090 272 F CA -0.147 58.026 58.000 0.289 0.000 1.202 272 F CB 0.267 39.319 39.000 0.086 0.000 1.113 272 F HN 0.182 nan 8.300 nan 0.000 0.541 273 N N 6.402 124.964 118.700 -0.230 0.000 2.609 273 N HA 0.075 4.815 4.740 0.000 0.000 0.234 273 N C 0.718 176.051 175.510 -0.294 0.000 1.001 273 N CA -0.108 52.869 53.050 -0.121 0.000 0.926 273 N CB 1.004 39.485 38.487 -0.011 0.000 1.130 273 N HN 0.860 nan 8.380 nan 0.000 0.510 274 K N 2.570 122.963 120.400 -0.013 0.000 2.097 274 K HA -0.033 4.287 4.320 0.000 0.000 0.205 274 K C 1.197 177.858 176.600 0.101 0.000 1.050 274 K CA 0.922 57.319 56.287 0.183 0.000 0.938 274 K CB 0.274 33.012 32.500 0.397 0.000 0.718 274 K HN 0.275 nan 8.250 nan 0.000 0.442 275 V N 1.612 121.559 119.914 0.055 0.000 2.255 275 V HA -0.260 3.860 4.120 0.000 0.000 0.247 275 V C 2.376 178.449 176.094 -0.035 0.000 1.051 275 V CA 1.744 64.058 62.300 0.023 0.000 1.018 275 V CB -0.419 31.416 31.823 0.020 0.000 0.641 275 V HN 0.435 nan 8.190 nan 0.000 0.445 276 Q N -0.571 119.197 119.800 -0.053 0.000 2.311 276 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 276 Q C 2.326 178.192 176.000 -0.223 0.000 0.954 276 Q CA 1.124 56.864 55.803 -0.106 0.000 0.885 276 Q CB -0.118 28.607 28.738 -0.021 0.000 0.963 276 Q HN 0.610 nan 8.270 nan 0.000 0.471 277 S N 0.554 116.180 115.700 -0.122 0.000 2.528 277 S HA 0.123 4.593 4.470 0.000 0.000 0.219 277 S C 1.846 176.358 174.600 -0.147 0.000 0.985 277 S CA 0.454 58.616 58.200 -0.064 0.000 0.914 277 S CB 0.198 63.504 63.200 0.177 0.000 0.776 277 S HN 0.420 nan 8.310 nan 0.000 0.526 278 A N 3.036 125.830 122.820 -0.043 0.000 1.940 278 A HA -0.190 4.131 4.320 0.000 0.000 0.219 278 A C 2.085 179.622 177.584 -0.077 0.000 1.176 278 A CA 1.447 53.541 52.037 0.095 0.000 0.631 278 A CB -0.560 18.473 19.000 0.055 0.000 0.814 278 A HN 0.652 nan 8.150 nan 0.000 0.446 279 R N -1.934 118.331 120.500 -0.392 0.000 2.285 279 R HA -0.032 4.308 4.340 0.000 0.000 0.213 279 R C 0.689 176.694 176.300 -0.491 0.000 1.068 279 R CA 1.359 57.183 56.100 -0.461 0.000 1.004 279 R CB -0.469 29.469 30.300 -0.603 0.000 0.873 279 R HN 0.416 nan 8.270 nan 0.000 0.467 280 F N -0.619 119.008 119.950 -0.538 0.000 2.749 280 F HA 0.291 4.818 4.527 -0.000 0.000 0.300 280 F C 0.223 175.397 175.800 -1.044 0.000 1.103 280 F CA -1.460 55.909 58.000 -1.052 0.000 1.342 280 F CB -0.209 37.601 39.000 -1.984 0.000 1.098 280 F HN -0.073 nan 8.300 nan 0.000 0.586 281 W N 1.052 122.157 121.300 -0.325 0.000 2.261 281 W HA 0.438 5.097 4.660 -0.000 0.000 0.323 281 W C 0.371 176.850 176.519 -0.067 0.000 1.243 281 W CA -0.777 56.524 57.345 -0.073 0.000 1.210 281 W CB 0.315 29.780 29.460 0.008 0.000 1.149 281 W HN -0.282 nan 8.180 nan 0.000 0.562 282 I N 4.905 125.625 120.570 0.251 0.000 2.815 282 I HA -0.075 4.095 4.170 0.000 0.000 0.291 282 I C -1.668 174.525 176.117 0.126 0.000 1.209 282 I CA -1.406 59.975 61.300 0.135 0.000 1.431 282 I CB 0.030 38.106 38.000 0.127 0.000 1.351 282 I HN 0.010 nan 8.210 nan 0.000 0.585 283 P HA -0.001 nan 4.420 nan 0.000 0.262 283 P C 0.707 178.027 177.300 0.034 0.000 1.182 283 P CA 0.845 63.967 63.100 0.037 0.000 0.761 283 P CB 0.519 32.227 31.700 0.014 0.000 0.795 284 G N 1.564 110.373 108.800 0.014 0.000 2.217 284 G HA2 -0.177 3.784 3.960 0.000 0.000 0.246 284 G HA3 -0.177 3.784 3.960 0.000 0.000 0.246 284 G C 0.059 174.949 174.900 -0.017 0.000 0.990 284 G CA -0.300 44.799 45.100 -0.001 0.000 0.627 284 G HN 0.517 nan 8.290 nan 0.000 0.522 285 E N 1.456 121.659 120.200 0.006 0.000 2.222 285 E HA 0.513 4.863 4.350 0.000 0.000 0.272 285 E C -2.480 173.877 176.600 -0.404 0.000 0.982 285 E CA -1.908 54.467 56.400 -0.042 0.000 0.842 285 E CB 1.808 31.639 29.700 0.218 0.000 1.144 285 E HN 0.256 nan 8.360 nan 0.000 0.397 286 P HA 0.128 nan 4.420 nan 0.000 0.280 286 P C 0.010 177.215 177.300 -0.158 0.000 1.244 286 P CA -0.274 62.553 63.100 -0.456 0.000 0.784 286 P CB 0.651 31.970 31.700 -0.635 0.000 0.913 287 N N 1.694 120.379 118.700 -0.026 0.000 2.184 287 N HA -0.060 4.680 4.740 0.000 0.000 0.206 287 N C 0.369 175.896 175.510 0.029 0.000 1.151 287 N CA -0.302 52.747 53.050 -0.003 0.000 0.878 287 N CB -0.919 37.573 38.487 0.009 0.000 1.014 287 N HN 0.219 nan 8.380 nan 0.000 0.512 288 N N 0.696 119.436 118.700 0.066 0.000 2.699 288 N HA -0.214 4.526 4.740 0.000 0.000 0.256 288 N C -0.615 174.917 175.510 0.037 0.000 0.993 288 N CA 0.732 53.824 53.050 0.069 0.000 0.759 288 N CB -1.450 37.079 38.487 0.070 0.000 0.906 288 N HN 0.617 nan 8.380 nan 0.000 0.541 289 A N 0.391 123.234 122.820 0.038 0.000 2.546 289 A HA 0.469 4.789 4.320 0.000 0.000 0.243 289 A C 1.750 179.342 177.584 0.013 0.000 1.063 289 A CA 0.768 52.822 52.037 0.028 0.000 0.757 289 A CB -0.369 18.654 19.000 0.039 0.000 0.991 289 A HN 1.590 nan 8.150 nan 0.000 0.503 290 G N 2.479 111.286 108.800 0.012 0.000 2.203 290 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 290 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 290 G C 0.429 175.331 174.900 0.004 0.000 1.012 290 G CA 0.602 45.707 45.100 0.007 0.000 0.749 290 G HN 1.498 nan 8.290 nan 0.000 0.512 291 N N -0.877 117.831 118.700 0.012 0.000 2.708 291 N HA -0.185 4.555 4.740 0.000 0.000 0.249 291 N C 0.406 175.928 175.510 0.021 0.000 1.097 291 N CA 1.546 54.619 53.050 0.039 0.000 0.710 291 N CB -1.224 37.290 38.487 0.044 0.000 1.032 291 N HN 0.892 nan 8.380 nan 0.000 0.551 292 N N -0.028 118.592 118.700 -0.132 0.000 2.307 292 N HA 0.026 4.766 4.740 0.000 0.000 0.248 292 N C -1.195 173.955 175.510 -0.600 0.000 1.322 292 N CA -0.011 52.820 53.050 -0.364 0.000 0.861 292 N CB 0.566 38.977 38.487 -0.126 0.000 1.303 292 N HN 0.193 nan 8.380 nan 0.000 0.498 293 E N 0.914 120.798 120.200 -0.527 0.000 2.267 293 E HA 0.158 4.508 4.350 0.000 0.000 0.241 293 E C -0.596 175.961 176.600 -0.071 0.000 0.950 293 E CA -0.432 55.857 56.400 -0.185 0.000 0.776 293 E CB 0.520 30.260 29.700 0.067 0.000 1.207 293 E HN 0.323 nan 8.360 nan 0.000 0.436 294 H N -0.145 118.953 119.070 0.047 0.000 2.674 294 H HA 0.244 4.800 4.556 0.000 0.000 0.274 294 H C 0.030 175.247 175.328 -0.185 0.000 1.121 294 H CA -0.402 55.539 56.048 -0.178 0.000 1.132 294 H CB 0.227 29.827 29.762 -0.269 0.000 1.606 294 H HN 0.276 nan 8.280 nan 0.000 0.558 295 c N -0.004 118.692 118.600 0.160 0.000 2.971 295 c HA 0.824 5.394 4.570 0.000 0.000 0.310 295 c C 0.926 175.303 174.090 0.478 0.000 1.285 295 c CA -0.752 55.589 56.329 0.020 0.000 1.593 295 c CB 1.945 44.057 42.510 -0.663 0.000 2.076 295 c HN 0.595 nan 8.230 nan 0.000 0.472 296 G N 1.521 110.546 108.800 0.374 0.000 2.482 296 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 296 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 296 G C -1.309 173.803 174.900 0.354 0.000 1.241 296 G CA -0.360 44.871 45.100 0.218 0.000 0.967 296 G HN 0.894 nan 8.290 nan 0.000 0.482 297 N N -0.138 118.621 118.700 0.099 0.000 2.380 297 N HA 0.533 5.273 4.740 0.000 0.000 0.290 297 N C -0.977 174.498 175.510 -0.058 0.000 1.236 297 N CA -1.034 52.006 53.050 -0.018 0.000 0.780 297 N CB 1.582 39.785 38.487 -0.473 0.000 1.438 297 N HN 0.353 nan 8.380 nan 0.000 0.491 298 I N 0.633 121.215 120.570 0.019 0.000 2.352 298 I HA 0.186 4.356 4.170 0.000 0.000 0.290 298 I C 1.161 177.305 176.117 0.045 0.000 1.036 298 I CA -0.185 61.192 61.300 0.128 0.000 1.336 298 I CB 1.184 39.300 38.000 0.193 0.000 1.407 298 I HN 0.780 nan 8.210 nan 0.000 0.497 299 K N 5.246 125.669 120.400 0.039 0.000 2.410 299 K HA 0.358 4.678 4.320 0.000 0.000 0.204 299 K C 0.557 177.158 176.600 0.001 0.000 1.268 299 K CA 0.032 56.301 56.287 -0.029 0.000 0.896 299 K CB 0.578 33.045 32.500 -0.055 0.000 1.401 299 K HN 0.628 nan 8.250 nan 0.000 0.479 300 A N 2.443 125.264 122.820 0.001 0.000 2.316 300 A HA 0.394 4.714 4.320 0.000 0.000 0.284 300 A C -2.373 175.166 177.584 -0.076 0.000 1.115 300 A CA -1.452 50.564 52.037 -0.035 0.000 0.812 300 A CB 0.283 19.253 19.000 -0.050 0.000 1.064 300 A HN 0.248 nan 8.150 nan 0.000 0.489 301 P HA 0.150 nan 4.420 nan 0.000 0.225 301 P C -0.447 176.652 177.300 -0.336 0.000 1.768 301 P CA 0.459 63.524 63.100 -0.058 0.000 0.943 301 P CB -0.058 31.656 31.700 0.023 0.000 1.936 302 S N 0.134 115.358 115.700 -0.793 0.000 2.588 302 S HA 0.304 4.774 4.470 0.000 0.000 0.269 302 S C 0.797 174.722 174.600 -1.126 0.000 1.157 302 S CA -0.706 56.949 58.200 -0.908 0.000 0.824 302 S CB 0.706 63.689 63.200 -0.362 0.000 1.126 302 S HN 0.027 nan 8.310 nan 0.000 0.464 303 L N 1.432 122.260 121.223 -0.659 0.000 2.127 303 L HA -0.021 4.319 4.340 0.000 0.000 0.211 303 L C 1.031 177.811 176.870 -0.150 0.000 1.089 303 L CA 1.199 55.913 54.840 -0.210 0.000 0.757 303 L CB -0.193 41.895 42.059 0.047 0.000 0.899 303 L HN 0.680 nan 8.230 nan 0.000 0.434 304 Q N -0.484 119.208 119.800 -0.180 0.000 2.534 304 Q HA 0.198 4.538 4.340 0.000 0.000 0.223 304 Q C 0.571 176.487 176.000 -0.142 0.000 1.239 304 Q CA 0.078 55.798 55.803 -0.138 0.000 0.936 304 Q CB 0.884 29.574 28.738 -0.080 0.000 1.457 304 Q HN 0.310 nan 8.270 nan 0.000 0.547 305 A N 2.219 124.944 122.820 -0.158 0.000 2.211 305 A HA 0.118 4.438 4.320 0.000 0.000 0.208 305 A C -0.335 177.339 177.584 0.151 0.000 1.250 305 A CA -0.293 51.722 52.037 -0.037 0.000 0.935 305 A CB 0.514 19.505 19.000 -0.015 0.000 0.982 305 A HN 0.518 nan 8.150 nan 0.000 0.490 306 W N 0.915 122.169 121.300 -0.076 0.000 2.238 306 W HA 0.576 5.236 4.660 0.000 0.000 0.321 306 W C 0.074 176.633 176.519 0.067 0.000 1.293 306 W CA -0.995 56.257 57.345 -0.155 0.000 1.204 306 W CB -0.087 28.997 29.460 -0.626 0.000 1.167 306 W HN 0.300 nan 8.180 nan 0.000 0.553 307 N N 2.076 120.940 118.700 0.273 0.000 2.240 307 N HA 0.200 4.940 4.740 0.000 0.000 0.302 307 N C -1.343 174.354 175.510 0.311 0.000 1.106 307 N CA -0.551 52.678 53.050 0.298 0.000 0.778 307 N CB 1.313 39.871 38.487 0.118 0.000 1.431 307 N HN 0.316 nan 8.380 nan 0.000 0.479 308 D N 1.437 122.070 120.400 0.388 0.000 2.256 308 D HA 0.588 5.228 4.640 0.000 0.000 0.250 308 D C -0.839 175.632 176.300 0.285 0.000 1.093 308 D CA -0.551 53.678 54.000 0.381 0.000 0.882 308 D CB 1.409 42.495 40.800 0.478 0.000 1.185 308 D HN 0.558 nan 8.370 nan 0.000 0.437 309 A N 2.337 125.367 122.820 0.350 0.000 2.594 309 A HA 0.663 4.983 4.320 0.000 0.000 0.291 309 A C -2.965 174.861 177.584 0.403 0.000 1.105 309 A CA -1.672 50.563 52.037 0.330 0.000 0.694 309 A CB 1.360 20.533 19.000 0.287 0.000 1.291 309 A HN 0.415 nan 8.150 nan 0.000 0.410 310 P HA 0.207 nan 4.420 nan 0.000 0.267 310 P C 0.581 178.120 177.300 0.397 0.000 1.205 310 P CA -0.183 63.050 63.100 0.222 0.000 0.765 310 P CB 0.371 32.164 31.700 0.156 0.000 0.828 311 c N 1.560 120.264 118.600 0.174 0.000 2.410 311 c HA -0.099 4.471 4.570 0.000 0.000 0.281 311 c C 1.611 175.824 174.090 0.206 0.000 1.318 311 c CA 1.019 57.386 56.329 0.062 0.000 1.776 311 c CB -1.222 41.235 42.510 -0.088 0.000 1.942 311 c HN 0.602 nan 8.230 nan 0.000 0.508 312 D N 0.283 120.811 120.400 0.212 0.000 2.328 312 D HA 0.052 4.692 4.640 0.000 0.000 0.221 312 D C 0.699 177.134 176.300 0.225 0.000 1.072 312 D CA 0.383 54.497 54.000 0.191 0.000 0.850 312 D CB -0.010 40.859 40.800 0.115 0.000 0.922 312 D HN 0.563 nan 8.370 nan 0.000 0.516 313 K N 1.240 121.849 120.400 0.348 0.000 2.144 313 K HA 0.193 4.513 4.320 0.000 0.000 0.270 313 K C -0.003 176.746 176.600 0.249 0.000 1.005 313 K CA -0.319 56.094 56.287 0.211 0.000 0.932 313 K CB 0.932 33.526 32.500 0.156 0.000 1.021 313 K HN -0.077 nan 8.250 nan 0.000 0.462 314 T N 0.415 114.905 114.554 -0.107 0.000 2.799 314 T HA 0.546 4.896 4.350 0.000 0.000 0.286 314 T C -0.503 173.918 174.700 -0.464 0.000 0.973 314 T CA -0.591 61.490 62.100 -0.031 0.000 1.035 314 T CB 0.164 69.028 68.868 -0.006 0.000 0.932 314 T HN 0.305 nan 8.240 nan 0.000 0.469 315 F N 0.747 120.745 119.950 0.080 0.000 2.643 315 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 315 F C 0.127 175.941 175.800 0.023 0.000 1.096 315 F CA -1.556 56.335 58.000 -0.182 0.000 0.953 315 F CB 1.495 40.084 39.000 -0.685 0.000 1.345 315 F HN 0.493 nan 8.300 nan 0.000 0.468 316 L N 1.551 122.817 121.223 0.072 0.000 2.472 316 L HA 0.202 4.542 4.340 0.000 0.000 0.273 316 L C -0.545 176.491 176.870 0.277 0.000 1.254 316 L CA 0.278 55.102 54.840 -0.025 0.000 0.823 316 L CB 0.054 41.824 42.059 -0.481 0.000 1.096 316 L HN 0.613 nan 8.230 nan 0.000 0.521 317 F N -1.126 119.010 119.950 0.310 0.000 2.662 317 F HA 0.749 5.276 4.527 0.000 0.000 0.312 317 F C -1.026 174.883 175.800 0.182 0.000 1.113 317 F CA -1.252 56.947 58.000 0.333 0.000 0.951 317 F CB 1.155 40.313 39.000 0.263 0.000 1.344 317 F HN 0.037 nan 8.300 nan 0.000 0.462 318 I N 2.212 122.916 120.570 0.224 0.000 2.418 318 I HA 0.429 4.599 4.170 0.000 0.000 0.287 318 I C -0.966 175.221 176.117 0.117 0.000 1.008 318 I CA -0.565 60.645 61.300 -0.151 0.000 1.104 318 I CB 1.592 39.287 38.000 -0.507 0.000 1.264 318 I HN 0.705 nan 8.210 nan 0.000 0.438 319 c N 4.883 123.592 118.600 0.182 0.000 2.364 319 c HA 0.524 5.094 4.570 0.000 0.000 0.356 319 c C 0.249 174.502 174.090 0.272 0.000 1.201 319 c CA -0.661 55.835 56.329 0.278 0.000 2.227 319 c CB 1.088 43.836 42.510 0.396 0.000 2.387 319 c HN 0.694 nan 8.230 nan 0.000 0.546 320 K N 1.944 122.474 120.400 0.217 0.000 2.397 320 K HA 0.597 4.917 4.320 0.000 0.000 0.253 320 K C -0.899 175.752 176.600 0.085 0.000 0.932 320 K CA -0.418 55.872 56.287 0.005 0.000 0.795 320 K CB 1.088 33.493 32.500 -0.158 0.000 1.159 320 K HN 0.857 nan 8.250 nan 0.000 0.424 321 R N 5.316 125.852 120.500 0.060 0.000 2.532 321 R HA 0.445 4.785 4.340 0.000 0.000 0.297 321 R C -2.688 173.627 176.300 0.026 0.000 0.984 321 R CA -1.808 54.291 56.100 -0.002 0.000 0.884 321 R CB 1.717 31.886 30.300 -0.218 0.000 1.182 321 R HN 0.410 nan 8.270 nan 0.000 0.442 322 P HA -0.007 nan 4.420 nan 0.000 0.275 322 P C -1.466 175.932 177.300 0.163 0.000 1.228 322 P CA -0.139 62.998 63.100 0.061 0.000 0.786 322 P CB 0.498 32.209 31.700 0.019 0.000 0.927 323 Y N 3.598 123.974 120.300 0.127 0.000 2.316 323 Y HA 0.353 4.903 4.550 0.000 0.000 0.331 323 Y C -0.210 175.737 175.900 0.079 0.000 1.083 323 Y CA -0.554 57.653 58.100 0.179 0.000 1.206 323 Y CB 0.779 39.394 38.460 0.258 0.000 1.195 323 Y HN 0.202 nan 8.280 nan 0.000 0.497 324 V N 6.414 125.923 119.914 -0.675 0.000 2.325 324 V HA 0.562 4.682 4.120 0.000 0.000 0.280 324 V C -2.380 173.267 176.094 -0.745 0.000 1.016 324 V CA -1.801 60.182 62.300 -0.527 0.000 0.818 324 V CB -0.057 31.608 31.823 -0.263 0.000 1.019 324 V HN 0.740 nan 8.190 nan 0.000 0.434 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.914 63.100 -0.310 0.000 0.800 325 P CB 0.000 31.678 31.700 -0.037 0.000 0.726