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 2vj2_1_B DATA FIRST_RESID 186 DATA SEQUENCE TcDDYYYGFG cNKFcRPRDD FFGHYAcDQN GNKTcMEGWM GPEcNRAIcR DATA SEQUENCE QGcSPKHGSc KLPGDcRcQY GWQGLYcDKc IPHPGcVHGI cNEPWQcLcE DATA SEQUENCE TNWGGQLcDK DLNYcGTHQP cLNGGTcSNT GPDKYQcScP EGYSGPNcEI 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 186 T HA 0.000 nan 4.350 nan 0.000 0.228 186 T C 0.000 174.682 174.700 -0.030 0.000 1.109 186 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 186 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 187 c N 2.893 121.468 118.600 -0.041 0.000 2.657 187 c HA 0.398 4.967 4.570 -0.002 0.000 0.404 187 c C 1.085 175.135 174.090 -0.066 0.000 1.291 187 c CA -0.477 55.820 56.329 -0.054 0.000 2.218 187 c CB -0.218 42.259 42.510 -0.055 0.000 2.687 187 c HN 0.746 nan 8.230 nan 0.000 0.634 188 D N 1.069 121.448 120.400 -0.034 0.000 2.371 188 D HA 0.102 4.741 4.640 -0.002 0.000 0.242 188 D C -0.111 176.170 176.300 -0.032 0.000 1.218 188 D CA 0.093 54.088 54.000 -0.008 0.000 0.945 188 D CB 0.296 41.125 40.800 0.049 0.000 1.137 188 D HN 0.488 nan 8.370 nan 0.000 0.464 189 D N -0.196 120.129 120.400 -0.126 0.000 2.525 189 D HA -0.094 4.545 4.640 -0.002 0.000 0.235 189 D C 0.331 176.402 176.300 -0.381 0.000 1.137 189 D CA 0.623 54.360 54.000 -0.438 0.000 0.868 189 D CB 0.046 40.460 40.800 -0.643 0.000 1.180 189 D HN 0.350 nan 8.370 nan 0.000 0.465 190 Y N -1.518 118.610 120.300 -0.286 0.000 4.798 190 Y HA -0.301 4.248 4.550 -0.002 0.000 0.237 190 Y C -0.365 175.098 175.900 -0.727 0.000 1.017 190 Y CA 0.458 58.238 58.100 -0.534 0.000 2.010 190 Y CB -2.841 35.185 38.460 -0.722 0.000 1.582 190 Y HN 0.420 nan 8.280 nan 0.000 0.621 191 Y N -0.905 119.173 120.300 -0.371 0.000 2.409 191 Y HA 0.670 5.220 4.550 -0.000 0.000 0.339 191 Y C 0.097 175.710 175.900 -0.479 0.000 1.033 191 Y CA -1.311 56.662 58.100 -0.211 0.000 1.094 191 Y CB 1.305 39.745 38.460 -0.034 0.000 1.210 191 Y HN -0.054 nan 8.280 nan 0.000 0.456 192 Y N 0.139 120.537 120.300 0.165 0.000 2.609 192 Y HA 0.673 5.223 4.550 -0.001 0.000 0.342 192 Y C 0.522 176.466 175.900 0.075 0.000 1.058 192 Y CA -0.877 57.273 58.100 0.083 0.000 1.055 192 Y CB 2.094 40.574 38.460 0.033 0.000 1.292 192 Y HN 0.793 nan 8.280 nan 0.000 0.476 193 G N 0.619 109.565 108.800 0.242 0.000 2.829 193 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.628 193 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.628 193 G C -0.858 174.122 174.900 0.133 0.000 1.412 193 G CA -0.581 44.618 45.100 0.165 0.000 0.864 193 G HN 1.070 nan 8.290 nan 0.000 0.544 194 F N 0.491 120.480 119.950 0.066 0.000 2.484 194 F HA 0.528 5.053 4.527 -0.003 0.000 0.360 194 F C 1.463 177.286 175.800 0.038 0.000 1.101 194 F CA 0.033 58.059 58.000 0.042 0.000 1.251 194 F CB 1.146 40.164 39.000 0.031 0.000 1.132 194 F HN 2.292 nan 8.300 nan 0.000 0.570 195 G N 1.458 110.260 108.800 0.003 0.000 2.284 195 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.247 195 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.247 195 G C 0.427 175.266 174.900 -0.102 0.000 1.012 195 G CA -0.257 44.786 45.100 -0.095 0.000 0.618 195 G HN 1.663 nan 8.290 nan 0.000 0.521 196 c N 0.363 118.921 118.600 -0.070 0.000 4.209 196 c HA -0.148 4.421 4.570 -0.002 0.000 0.305 196 c C 1.485 175.564 174.090 -0.018 0.000 1.339 196 c CA 0.649 56.967 56.329 -0.019 0.000 2.062 196 c CB -2.545 39.920 42.510 -0.075 0.000 1.307 196 c HN 0.744 nan 8.230 nan 0.000 0.706 197 N N 0.211 118.941 118.700 0.049 0.000 2.368 197 N HA 0.018 4.757 4.740 -0.002 0.000 0.178 197 N C 0.585 176.284 175.510 0.315 0.000 1.076 197 N CA 0.175 53.294 53.050 0.115 0.000 0.889 197 N CB 0.221 38.700 38.487 -0.013 0.000 1.040 197 N HN 0.722 nan 8.380 nan 0.000 0.463 198 K N 1.012 121.583 120.400 0.284 0.000 2.310 198 K HA 0.110 4.429 4.320 -0.002 0.000 0.290 198 K C -1.128 175.661 176.600 0.316 0.000 1.077 198 K CA -0.233 56.208 56.287 0.256 0.000 0.922 198 K CB 0.224 32.828 32.500 0.174 0.000 1.057 198 K HN -0.145 nan 8.250 nan 0.000 0.479 199 F N 4.496 124.467 119.950 0.036 0.000 2.404 199 F HA 0.431 4.957 4.527 -0.003 0.000 0.339 199 F C -0.746 175.037 175.800 -0.028 0.000 1.105 199 F CA -0.368 57.509 58.000 -0.204 0.000 1.087 199 F CB 1.016 39.806 39.000 -0.351 0.000 1.143 199 F HN 0.509 nan 8.300 nan 0.000 0.491 200 c N 7.885 126.145 118.600 -0.566 0.000 2.716 200 c HA 0.547 5.116 4.570 -0.002 0.000 0.366 200 c C -1.261 172.609 174.090 -0.368 0.000 1.073 200 c CA -0.670 55.501 56.329 -0.263 0.000 1.260 200 c CB 0.769 43.227 42.510 -0.086 0.000 1.755 200 c HN 0.993 nan 8.230 nan 0.000 0.475 201 R N 6.098 126.447 120.500 -0.252 0.000 2.532 201 R HA 0.534 4.873 4.340 -0.002 0.000 0.297 201 R C -2.617 173.612 176.300 -0.118 0.000 0.984 201 R CA -1.267 54.667 56.100 -0.277 0.000 0.884 201 R CB 2.143 32.099 30.300 -0.573 0.000 1.182 201 R HN 0.576 nan 8.270 nan 0.000 0.442 202 P HA -0.027 nan 4.420 nan 0.000 0.262 202 P C -1.096 175.923 177.300 -0.467 0.000 1.182 202 P CA 0.297 63.230 63.100 -0.279 0.000 0.761 202 P CB 0.601 32.229 31.700 -0.121 0.000 0.795 203 R N 2.430 122.411 120.500 -0.866 0.000 2.621 203 R HA 0.355 4.694 4.340 -0.002 0.000 0.292 203 R C -1.120 174.841 176.300 -0.566 0.000 0.969 203 R CA -0.501 55.193 56.100 -0.677 0.000 0.887 203 R CB 1.324 31.175 30.300 -0.749 0.000 1.180 203 R HN 0.305 nan 8.270 nan 0.000 0.450 204 D N 3.463 123.631 120.400 -0.386 0.000 2.656 204 D HA 0.172 4.811 4.640 -0.002 0.000 0.303 204 D C -1.462 174.629 176.300 -0.348 0.000 1.199 204 D CA -0.245 53.543 54.000 -0.353 0.000 0.797 204 D CB 0.481 41.190 40.800 -0.151 0.000 1.170 204 D HN 0.659 nan 8.370 nan 0.000 0.509 205 D N -1.411 118.671 120.400 -0.530 0.000 2.781 205 D HA 0.165 4.804 4.640 -0.002 0.000 0.295 205 D C 0.960 176.992 176.300 -0.447 0.000 1.143 205 D CA -0.787 53.023 54.000 -0.316 0.000 1.076 205 D CB 0.033 40.783 40.800 -0.084 0.000 1.444 205 D HN -0.012 nan 8.370 nan 0.000 0.567 206 F N -0.498 119.244 119.950 -0.346 0.000 2.202 206 F HA -0.047 4.479 4.527 -0.002 0.000 0.301 206 F C 1.255 176.783 175.800 -0.454 0.000 1.082 206 F CA 1.250 59.010 58.000 -0.400 0.000 1.313 206 F CB -0.011 38.661 39.000 -0.547 0.000 1.024 206 F HN 0.192 nan 8.300 nan 0.000 0.495 207 F N 0.285 120.091 119.950 -0.241 0.000 2.664 207 F HA 0.326 4.852 4.527 -0.002 0.000 0.296 207 F C 1.101 176.742 175.800 -0.265 0.000 1.125 207 F CA 0.665 58.507 58.000 -0.264 0.000 1.444 207 F CB -0.184 38.768 39.000 -0.080 0.000 1.114 207 F HN -0.033 nan 8.300 nan 0.000 0.576 208 G N -1.222 107.420 108.800 -0.263 0.000 2.655 208 G HA2 0.349 4.308 3.960 -0.002 0.000 0.296 208 G HA3 0.349 4.308 3.960 -0.002 0.000 0.296 208 G C -1.825 172.686 174.900 -0.648 0.000 1.485 208 G CA -0.707 44.246 45.100 -0.245 0.000 0.869 208 G HN 0.117 nan 8.290 nan 0.000 0.540 209 H N 1.182 120.043 119.070 -0.349 0.000 2.854 209 H HA 0.380 4.935 4.556 -0.002 0.000 0.275 209 H C -1.113 174.116 175.328 -0.165 0.000 1.198 209 H CA -0.285 55.466 56.048 -0.494 0.000 1.489 209 H CB 1.175 30.230 29.762 -1.177 0.000 1.519 209 H HN 0.693 nan 8.280 nan 0.000 0.503 210 Y N 0.425 120.670 120.300 -0.092 0.000 2.615 210 Y HA 0.806 5.355 4.550 -0.002 0.000 0.341 210 Y C -1.345 174.534 175.900 -0.035 0.000 1.089 210 Y CA -1.390 56.686 58.100 -0.040 0.000 1.049 210 Y CB 1.111 39.544 38.460 -0.044 0.000 1.296 210 Y HN 0.403 nan 8.280 nan 0.000 0.470 211 A N 0.299 123.243 122.820 0.207 0.000 2.386 211 A HA 0.802 5.121 4.320 -0.002 0.000 0.308 211 A C -1.438 176.249 177.584 0.171 0.000 1.128 211 A CA -0.755 51.356 52.037 0.123 0.000 0.789 211 A CB 0.967 20.006 19.000 0.064 0.000 1.325 211 A HN 0.953 nan 8.150 nan 0.000 0.437 212 c N 1.706 120.360 118.600 0.090 0.000 2.329 212 c HA 0.620 5.189 4.570 -0.002 0.000 0.329 212 c C 0.289 174.335 174.090 -0.074 0.000 1.275 212 c CA -0.730 55.591 56.329 -0.013 0.000 1.726 212 c CB 0.425 42.919 42.510 -0.027 0.000 2.291 212 c HN 0.986 nan 8.230 nan 0.000 0.514 213 D N 1.730 122.039 120.400 -0.152 0.000 2.453 213 D HA 0.089 4.728 4.640 -0.002 0.000 0.282 213 D C 1.165 177.354 176.300 -0.186 0.000 1.222 213 D CA -0.420 53.506 54.000 -0.122 0.000 1.079 213 D CB 0.144 40.888 40.800 -0.093 0.000 1.128 213 D HN 0.720 nan 8.370 nan 0.000 0.568 214 Q N -0.994 118.752 119.800 -0.090 0.000 2.172 214 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 214 Q C 1.308 177.275 176.000 -0.055 0.000 0.964 214 Q CA 1.374 57.170 55.803 -0.012 0.000 0.855 214 Q CB -0.510 28.245 28.738 0.028 0.000 0.918 214 Q HN 0.517 nan 8.270 nan 0.000 0.444 215 N N -0.229 118.379 118.700 -0.153 0.000 2.424 215 N HA 0.083 4.822 4.740 -0.002 0.000 0.178 215 N C 0.485 175.813 175.510 -0.304 0.000 1.060 215 N CA 0.728 53.708 53.050 -0.118 0.000 0.901 215 N CB 0.484 38.934 38.487 -0.063 0.000 0.979 215 N HN 0.474 nan 8.380 nan 0.000 0.451 216 G N -0.167 108.186 108.800 -0.745 0.000 2.144 216 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 216 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 216 G C -0.610 174.057 174.900 -0.387 0.000 0.988 216 G CA -0.438 44.100 45.100 -0.937 0.000 0.659 216 G HN 0.255 nan 8.290 nan 0.000 0.522 217 N N 0.541 119.076 118.700 -0.275 0.000 2.530 217 N HA 0.356 5.095 4.740 -0.002 0.000 0.277 217 N C 0.218 175.628 175.510 -0.166 0.000 1.168 217 N CA -0.098 52.849 53.050 -0.171 0.000 0.979 217 N CB 1.073 39.490 38.487 -0.116 0.000 1.141 217 N HN 0.380 nan 8.380 nan 0.000 0.459 218 K N 0.721 121.014 120.400 -0.179 0.000 2.349 218 K HA 0.145 4.464 4.320 -0.002 0.000 0.289 218 K C -0.562 175.965 176.600 -0.121 0.000 1.064 218 K CA -0.195 55.950 56.287 -0.235 0.000 0.947 218 K CB 0.087 32.329 32.500 -0.431 0.000 1.007 218 K HN 0.605 nan 8.250 nan 0.000 0.478 219 T N 1.107 115.647 114.554 -0.023 0.000 2.815 219 T HA 0.300 4.649 4.350 -0.002 0.000 0.289 219 T C 0.159 174.923 174.700 0.107 0.000 1.000 219 T CA -0.948 61.169 62.100 0.028 0.000 0.958 219 T CB 0.325 69.207 68.868 0.023 0.000 0.944 219 T HN 0.474 nan 8.240 nan 0.000 0.442 220 c N 4.834 123.500 118.600 0.110 0.000 2.657 220 c HA 0.257 4.826 4.570 -0.002 0.000 0.420 220 c C 1.373 175.569 174.090 0.177 0.000 1.323 220 c CA -0.736 55.697 56.329 0.174 0.000 1.894 220 c CB -0.913 41.705 42.510 0.180 0.000 2.681 220 c HN 0.848 nan 8.230 nan 0.000 0.613 221 M N 1.790 121.516 119.600 0.211 0.000 2.245 221 M HA 0.084 4.563 4.480 -0.002 0.000 0.330 221 M C 0.714 177.179 176.300 0.274 0.000 1.098 221 M CA 0.493 55.924 55.300 0.218 0.000 1.172 221 M CB 0.260 32.988 32.600 0.213 0.000 1.467 221 M HN 0.718 nan 8.290 nan 0.000 0.454 222 E N 0.573 120.883 120.200 0.183 0.000 2.480 222 E HA 0.095 4.444 4.350 -0.002 0.000 0.258 222 E C 0.768 177.415 176.600 0.078 0.000 0.984 222 E CA 0.989 57.456 56.400 0.111 0.000 0.930 222 E CB 0.221 29.959 29.700 0.063 0.000 0.936 222 E HN 0.849 nan 8.360 nan 0.000 0.466 223 G N 3.618 112.395 108.800 -0.038 0.000 2.176 223 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.232 223 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.232 223 G C -0.700 173.892 174.900 -0.513 0.000 0.986 223 G CA 0.006 44.937 45.100 -0.282 0.000 0.643 223 G HN 0.528 nan 8.290 nan 0.000 0.522 224 W N 0.740 122.018 121.300 -0.036 0.000 2.819 224 W HA 0.805 5.464 4.660 -0.001 0.000 0.337 224 W C 0.469 176.989 176.519 0.002 0.000 1.077 224 W CA -0.858 56.471 57.345 -0.027 0.000 1.226 224 W CB 1.242 30.695 29.460 -0.011 0.000 1.419 224 W HN 0.316 nan 8.180 nan 0.000 0.502 225 M N 1.884 121.626 119.600 0.237 0.000 2.846 225 M HA 0.970 5.449 4.480 -0.002 0.000 0.282 225 M C 0.198 176.575 176.300 0.129 0.000 1.266 225 M CA -0.632 54.750 55.300 0.136 0.000 0.766 225 M CB 1.921 34.558 32.600 0.061 0.000 1.739 225 M HN 0.797 nan 8.290 nan 0.000 0.442 226 G N 0.364 109.209 108.800 0.075 0.000 2.690 226 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.686 226 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.686 226 G C -2.499 172.423 174.900 0.038 0.000 1.277 226 G CA -0.396 44.736 45.100 0.053 0.000 0.799 226 G HN 0.675 nan 8.290 nan 0.000 0.613 227 P HA -0.006 nan 4.420 nan 0.000 0.222 227 P C 0.920 178.204 177.300 -0.026 0.000 1.147 227 P CA 1.357 64.450 63.100 -0.013 0.000 0.790 227 P CB 0.276 31.967 31.700 -0.015 0.000 0.780 228 E N -1.709 118.493 120.200 0.003 0.000 2.498 228 E HA 0.100 4.449 4.350 -0.002 0.000 0.203 228 E C 0.550 177.180 176.600 0.051 0.000 1.013 228 E CA -0.028 56.376 56.400 0.006 0.000 0.927 228 E CB -0.465 29.245 29.700 0.018 0.000 1.012 228 E HN 0.154 nan 8.360 nan 0.000 0.482 229 c N 2.560 121.211 118.600 0.085 0.000 4.331 229 c HA -0.167 4.402 4.570 -0.002 0.000 0.293 229 c C 1.147 175.328 174.090 0.150 0.000 1.436 229 c CA 0.972 57.395 56.329 0.156 0.000 1.993 229 c CB -2.792 39.827 42.510 0.181 0.000 1.266 229 c HN 0.509 nan 8.230 nan 0.000 0.795 230 N N -0.067 118.714 118.700 0.136 0.000 2.203 230 N HA 0.083 4.822 4.740 -0.002 0.000 0.207 230 N C 0.097 175.788 175.510 0.301 0.000 1.130 230 N CA 0.017 53.128 53.050 0.102 0.000 0.861 230 N CB 0.108 38.554 38.487 -0.069 0.000 1.005 230 N HN 0.713 nan 8.380 nan 0.000 0.507 231 R N 0.949 121.666 120.500 0.362 0.000 2.246 231 R HA 0.583 4.922 4.340 -0.002 0.000 0.332 231 R C -0.796 175.649 176.300 0.242 0.000 0.974 231 R CA -0.535 55.719 56.100 0.256 0.000 0.837 231 R CB 0.832 31.207 30.300 0.125 0.000 1.145 231 R HN 0.172 nan 8.270 nan 0.000 0.467 232 A N 5.629 128.448 122.820 -0.003 0.000 2.450 232 A HA 0.223 4.542 4.320 -0.002 0.000 0.255 232 A C 0.248 177.652 177.584 -0.301 0.000 1.096 232 A CA -0.307 51.415 52.037 -0.526 0.000 0.778 232 A CB 0.119 18.685 19.000 -0.723 0.000 1.031 232 A HN 0.798 nan 8.150 nan 0.000 0.494 233 I N 3.101 123.470 120.570 -0.335 0.000 2.421 233 I HA 0.053 4.222 4.170 -0.002 0.000 0.291 233 I C 0.339 176.336 176.117 -0.200 0.000 1.089 233 I CA -0.298 60.883 61.300 -0.197 0.000 1.354 233 I CB -0.079 37.830 38.000 -0.152 0.000 1.413 233 I HN 0.574 nan 8.210 nan 0.000 0.513 234 c N 5.297 123.816 118.600 -0.136 0.000 2.633 234 c HA 0.177 4.746 4.570 -0.002 0.000 0.345 234 c C 1.341 175.385 174.090 -0.077 0.000 1.384 234 c CA -0.711 55.552 56.329 -0.109 0.000 2.418 234 c CB 0.112 42.578 42.510 -0.073 0.000 2.425 234 c HN 0.736 nan 8.230 nan 0.000 0.705 235 R N 0.866 121.332 120.500 -0.058 0.000 2.537 235 R HA -0.008 4.331 4.340 -0.002 0.000 0.281 235 R C 0.085 176.409 176.300 0.040 0.000 0.988 235 R CA 0.268 56.353 56.100 -0.026 0.000 1.077 235 R CB 0.231 30.501 30.300 -0.051 0.000 0.932 235 R HN 0.665 nan 8.270 nan 0.000 0.409 236 Q N 2.860 122.691 119.800 0.052 0.000 2.256 236 Q HA 0.083 4.422 4.340 -0.002 0.000 0.281 236 Q C 0.604 176.690 176.000 0.143 0.000 1.162 236 Q CA 1.701 57.543 55.803 0.065 0.000 0.943 236 Q CB 0.251 29.015 28.738 0.042 0.000 1.195 236 Q HN 0.871 nan 8.270 nan 0.000 0.403 237 G N 2.384 111.230 108.800 0.076 0.000 2.175 237 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.182 237 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.182 237 G C 0.135 175.109 174.900 0.124 0.000 1.003 237 G CA -0.348 44.755 45.100 0.005 0.000 0.666 237 G HN 0.789 nan 8.290 nan 0.000 0.506 238 c N 2.032 120.721 118.600 0.149 0.000 2.633 238 c HA 0.595 5.164 4.570 -0.002 0.000 0.415 238 c C 1.750 175.849 174.090 0.015 0.000 1.393 238 c CA 0.612 57.004 56.329 0.104 0.000 1.700 238 c CB -0.298 42.233 42.510 0.035 0.000 2.541 238 c HN 1.020 nan 8.230 nan 0.000 0.603 239 S N 6.778 122.479 115.700 0.001 0.000 2.596 239 S HA 0.081 4.550 4.470 -0.002 0.000 0.298 239 S C -1.176 173.341 174.600 -0.138 0.000 1.255 239 S CA -0.524 57.624 58.200 -0.088 0.000 1.083 239 S CB 0.621 63.750 63.200 -0.119 0.000 0.837 239 S HN 0.773 nan 8.310 nan 0.000 0.499 240 P HA -0.026 nan 4.420 nan 0.000 0.221 240 P C 0.902 178.058 177.300 -0.241 0.000 1.150 240 P CA 0.945 63.949 63.100 -0.160 0.000 0.800 240 P CB 0.186 31.805 31.700 -0.136 0.000 0.787 241 K N -1.743 118.408 120.400 -0.415 0.000 2.242 241 K HA 0.074 4.393 4.320 -0.002 0.000 0.200 241 K C 1.193 177.298 176.600 -0.825 0.000 1.050 241 K CA 1.044 56.927 56.287 -0.673 0.000 0.981 241 K CB -0.214 31.702 32.500 -0.973 0.000 0.795 241 K HN 0.380 nan 8.250 nan 0.000 0.477 242 H N -0.878 117.971 119.070 -0.367 0.000 3.233 242 H HA 0.282 4.837 4.556 -0.002 0.000 0.263 242 H C 0.606 175.797 175.328 -0.229 0.000 1.168 242 H CA 0.009 55.786 56.048 -0.450 0.000 1.159 242 H CB 1.108 30.209 29.762 -1.102 0.000 1.593 242 H HN 0.057 nan 8.280 nan 0.000 0.580 243 G N 0.855 109.599 108.800 -0.095 0.000 2.481 243 G HA2 0.521 4.480 3.960 -0.002 0.000 0.315 243 G HA3 0.521 4.480 3.960 -0.002 0.000 0.315 243 G C -0.537 174.339 174.900 -0.040 0.000 1.231 243 G CA -0.384 44.694 45.100 -0.037 0.000 0.968 243 G HN 0.233 nan 8.290 nan 0.000 0.482 244 S N -1.911 113.776 115.700 -0.021 0.000 2.643 244 S HA 0.749 5.218 4.470 -0.002 0.000 0.270 244 S C -0.613 173.970 174.600 -0.027 0.000 1.166 244 S CA -0.458 57.727 58.200 -0.024 0.000 0.815 244 S CB 1.233 64.428 63.200 -0.009 0.000 1.139 244 S HN 2.034 nan 8.310 nan 0.000 0.472 245 c N -0.237 118.340 118.600 -0.038 0.000 2.985 245 c HA 0.787 5.356 4.570 -0.002 0.000 0.314 245 c C 0.508 174.569 174.090 -0.049 0.000 1.215 245 c CA -0.638 55.657 56.329 -0.056 0.000 1.414 245 c CB 0.941 43.390 42.510 -0.102 0.000 1.842 245 c HN 1.225 nan 8.230 nan 0.000 0.477 246 K N 0.351 120.729 120.400 -0.036 0.000 2.262 246 K HA 0.369 4.688 4.320 -0.002 0.000 0.200 246 K C 0.198 176.769 176.600 -0.048 0.000 1.058 246 K CA 0.431 56.721 56.287 0.005 0.000 0.974 246 K CB 0.182 32.712 32.500 0.051 0.000 0.910 246 K HN 0.623 nan 8.250 nan 0.000 0.484 247 L N 2.472 123.635 121.223 -0.100 0.000 2.334 247 L HA 0.439 4.778 4.340 -0.002 0.000 0.275 247 L C -2.409 174.275 176.870 -0.309 0.000 1.036 247 L CA -2.573 52.158 54.840 -0.182 0.000 0.807 247 L CB 0.777 42.788 42.059 -0.080 0.000 1.231 247 L HN -0.037 nan 8.230 nan 0.000 0.438 248 P HA 0.227 nan 4.420 nan 0.000 0.265 248 P C 0.744 177.888 177.300 -0.260 0.000 1.193 248 P CA 0.618 63.432 63.100 -0.477 0.000 0.765 248 P CB 0.677 32.010 31.700 -0.612 0.000 0.823 249 G N 1.459 110.135 108.800 -0.206 0.000 2.217 249 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.246 249 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.246 249 G C 0.219 175.052 174.900 -0.112 0.000 0.990 249 G CA 0.114 45.133 45.100 -0.134 0.000 0.627 249 G HN 0.624 nan 8.290 nan 0.000 0.522 250 D N -0.615 119.713 120.400 -0.119 0.000 2.348 250 D HA 0.625 5.263 4.640 -0.002 0.000 0.249 250 D C 0.016 176.269 176.300 -0.078 0.000 1.110 250 D CA -0.084 53.861 54.000 -0.091 0.000 0.967 250 D CB 1.384 42.135 40.800 -0.081 0.000 1.139 250 D HN 0.505 nan 8.370 nan 0.000 0.466 251 c N 3.609 122.171 118.600 -0.063 0.000 2.919 251 c HA 0.443 5.011 4.570 -0.002 0.000 0.337 251 c C -0.764 173.312 174.090 -0.023 0.000 1.039 251 c CA -0.583 55.719 56.329 -0.043 0.000 1.373 251 c CB -0.717 41.766 42.510 -0.044 0.000 1.843 251 c HN 0.551 nan 8.230 nan 0.000 0.493 252 R N 3.377 123.872 120.500 -0.009 0.000 2.297 252 R HA 0.547 4.886 4.340 -0.002 0.000 0.308 252 R C -0.277 176.046 176.300 0.038 0.000 1.029 252 R CA -0.215 55.894 56.100 0.016 0.000 0.929 252 R CB 0.844 31.156 30.300 0.020 0.000 1.046 252 R HN 0.735 nan 8.270 nan 0.000 0.461 253 c N 2.907 121.547 118.600 0.067 0.000 2.401 253 c HA 0.210 4.779 4.570 -0.002 0.000 0.365 253 c C 0.602 174.782 174.090 0.150 0.000 1.250 253 c CA -0.933 55.461 56.329 0.108 0.000 2.131 253 c CB 0.769 43.363 42.510 0.140 0.000 2.445 253 c HN 0.760 nan 8.230 nan 0.000 0.550 254 Q N 1.361 121.268 119.800 0.178 0.000 2.394 254 Q HA 0.222 4.561 4.340 -0.002 0.000 0.248 254 Q C -0.582 175.624 176.000 0.344 0.000 0.992 254 Q CA -0.362 55.587 55.803 0.242 0.000 0.888 254 Q CB 0.508 29.381 28.738 0.225 0.000 1.257 254 Q HN 0.727 nan 8.270 nan 0.000 0.462 255 Y N 1.093 121.521 120.300 0.214 0.000 2.805 255 Y HA 0.152 4.701 4.550 -0.002 0.000 0.331 255 Y C 1.297 177.318 175.900 0.202 0.000 1.241 255 Y CA 2.112 60.340 58.100 0.213 0.000 1.546 255 Y CB 0.059 38.645 38.460 0.209 0.000 1.248 255 Y HN 0.972 nan 8.280 nan 0.000 0.559 256 G N 3.034 111.497 108.800 -0.562 0.000 2.195 256 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.224 256 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.224 256 G C -0.531 173.743 174.900 -1.044 0.000 0.990 256 G CA -0.163 44.320 45.100 -1.027 0.000 0.639 256 G HN 0.622 nan 8.290 nan 0.000 0.514 257 W N 1.282 122.353 121.300 -0.382 0.000 2.761 257 W HA 0.736 5.395 4.660 -0.002 0.000 0.340 257 W C 0.372 176.782 176.519 -0.181 0.000 1.072 257 W CA -0.438 56.734 57.345 -0.288 0.000 1.215 257 W CB 1.291 30.620 29.460 -0.219 0.000 1.420 257 W HN 0.441 nan 8.180 nan 0.000 0.519 258 Q N 1.700 121.556 119.800 0.093 0.000 2.687 258 Q HA 0.867 5.206 4.340 -0.002 0.000 0.305 258 Q C -0.093 175.948 176.000 0.069 0.000 1.006 258 Q CA -0.871 54.954 55.803 0.037 0.000 0.763 258 Q CB 2.281 30.991 28.738 -0.046 0.000 1.506 258 Q HN 0.884 nan 8.270 nan 0.000 0.459 259 G N -0.380 108.435 108.800 0.025 0.000 2.603 259 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.686 259 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.686 259 G C -0.404 174.470 174.900 -0.045 0.000 1.286 259 G CA -0.244 44.864 45.100 0.015 0.000 0.871 259 G HN 0.652 nan 8.290 nan 0.000 0.568 260 L N -0.591 120.542 121.223 -0.150 0.000 2.217 260 L HA 0.278 4.617 4.340 -0.002 0.000 0.211 260 L C 2.145 178.748 176.870 -0.445 0.000 1.107 260 L CA 2.069 56.690 54.840 -0.365 0.000 0.783 260 L CB -0.360 41.342 42.059 -0.595 0.000 0.919 260 L HN 0.620 nan 8.230 nan 0.000 0.442 261 Y N -3.815 116.484 120.300 -0.002 0.000 2.444 261 Y HA 0.193 4.742 4.550 -0.002 0.000 0.249 261 Y C 1.533 177.427 175.900 -0.010 0.000 1.134 261 Y CA -0.048 58.045 58.100 -0.013 0.000 1.261 261 Y CB -0.123 38.328 38.460 -0.016 0.000 1.143 261 Y HN 0.001 nan 8.280 nan 0.000 0.523 262 c N 2.120 120.797 118.600 0.129 0.000 4.397 262 c HA -0.200 4.369 4.570 -0.002 0.000 0.291 262 c C 1.161 175.319 174.090 0.114 0.000 1.408 262 c CA 0.953 57.355 56.329 0.121 0.000 1.971 262 c CB -1.916 40.637 42.510 0.071 0.000 1.258 262 c HN 0.777 nan 8.230 nan 0.000 0.795 263 D N -1.197 119.298 120.400 0.159 0.000 2.369 263 D HA 0.080 4.719 4.640 -0.002 0.000 0.211 263 D C 0.411 176.908 176.300 0.329 0.000 1.077 263 D CA 0.350 54.421 54.000 0.118 0.000 0.842 263 D CB 0.161 41.000 40.800 0.064 0.000 0.947 263 D HN 0.373 nan 8.370 nan 0.000 0.509 264 K N 1.322 121.930 120.400 0.346 0.000 2.240 264 K HA 0.281 4.600 4.320 -0.002 0.000 0.271 264 K C 0.232 176.887 176.600 0.092 0.000 1.018 264 K CA -0.602 55.815 56.287 0.216 0.000 0.874 264 K CB 1.752 34.304 32.500 0.088 0.000 1.098 264 K HN 0.257 nan 8.250 nan 0.000 0.458 265 c N 2.030 120.459 118.600 -0.285 0.000 2.652 265 c HA 0.449 5.018 4.570 -0.002 0.000 0.412 265 c C 0.920 174.630 174.090 -0.633 0.000 1.294 265 c CA -1.194 54.575 56.329 -0.934 0.000 2.127 265 c CB -0.900 40.978 42.510 -1.054 0.000 2.691 265 c HN 0.672 nan 8.230 nan 0.000 0.615 266 I N 5.070 125.140 120.570 -0.834 0.000 2.337 266 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 266 I C -1.514 174.232 176.117 -0.619 0.000 1.046 266 I CA -1.375 59.535 61.300 -0.651 0.000 1.324 266 I CB 0.715 38.272 38.000 -0.738 0.000 1.409 266 I HN 0.585 nan 8.210 nan 0.000 0.494 267 P HA -0.035 nan 4.420 nan 0.000 0.274 267 P C -0.497 176.835 177.300 0.053 0.000 1.256 267 P CA -0.217 62.798 63.100 -0.142 0.000 0.795 267 P CB 0.475 32.122 31.700 -0.088 0.000 1.038 268 H N 2.180 121.287 119.070 0.061 0.000 2.975 268 H HA 0.114 4.668 4.556 -0.002 0.000 0.303 268 H C -1.925 173.446 175.328 0.072 0.000 1.023 268 H CA -1.299 54.834 56.048 0.141 0.000 1.473 268 H CB -0.162 29.652 29.762 0.087 0.000 1.498 268 H HN 0.188 nan 8.280 nan 0.000 0.549 269 P HA 0.145 nan 4.420 nan 0.000 0.282 269 P C -0.193 177.219 177.300 0.187 0.000 1.262 269 P CA -0.383 62.761 63.100 0.073 0.000 0.773 269 P CB 0.863 32.554 31.700 -0.014 0.000 0.879 270 G N 2.779 111.664 108.800 0.141 0.000 2.671 270 G HA2 0.260 4.219 3.960 -0.002 0.000 0.318 270 G HA3 0.260 4.219 3.960 -0.002 0.000 0.318 270 G C -0.372 174.546 174.900 0.030 0.000 1.250 270 G CA -0.348 44.788 45.100 0.059 0.000 1.028 270 G HN 0.643 nan 8.290 nan 0.000 0.501 271 c N 4.087 122.704 118.600 0.028 0.000 2.624 271 c HA 0.326 4.895 4.570 -0.002 0.000 0.397 271 c C 1.720 175.737 174.090 -0.122 0.000 1.331 271 c CA -0.307 56.005 56.329 -0.029 0.000 1.716 271 c CB -0.766 41.738 42.510 -0.008 0.000 2.452 271 c HN 0.550 nan 8.230 nan 0.000 0.586 272 V N 5.009 124.808 119.914 -0.191 0.000 2.403 272 V HA 0.030 4.149 4.120 -0.002 0.000 0.228 272 V C 0.951 176.706 176.094 -0.564 0.000 1.082 272 V CA 1.170 63.234 62.300 -0.394 0.000 1.073 272 V CB -0.793 30.769 31.823 -0.435 0.000 0.696 272 V HN 0.840 nan 8.190 nan 0.000 0.485 273 H N 0.592 119.411 119.070 -0.418 0.000 2.498 273 H HA 0.619 5.174 4.556 -0.002 0.000 0.239 273 H C 0.289 175.457 175.328 -0.267 0.000 1.586 273 H CA 0.493 56.229 56.048 -0.520 0.000 1.164 273 H CB -0.084 28.914 29.762 -1.273 0.000 1.597 273 H HN 0.522 nan 8.280 nan 0.000 0.516 274 G N 0.407 109.147 108.800 -0.099 0.000 2.692 274 G HA2 0.536 4.495 3.960 -0.002 0.000 0.291 274 G HA3 0.536 4.495 3.960 -0.002 0.000 0.291 274 G C -0.947 173.926 174.900 -0.046 0.000 1.423 274 G CA -0.891 44.187 45.100 -0.038 0.000 0.843 274 G HN 0.335 nan 8.290 nan 0.000 0.486 275 I N -2.266 118.287 120.570 -0.029 0.000 3.170 275 I HA 0.878 5.046 4.170 -0.002 0.000 0.312 275 I C 0.115 176.201 176.117 -0.051 0.000 1.085 275 I CA -1.242 60.033 61.300 -0.042 0.000 0.999 275 I CB 2.062 40.046 38.000 -0.028 0.000 1.233 275 I HN 0.716 nan 8.210 nan 0.000 0.467 276 c N 1.024 119.575 118.600 -0.083 0.000 2.667 276 c HA 0.628 5.197 4.570 -0.002 0.000 0.323 276 c C 0.393 174.423 174.090 -0.101 0.000 1.214 276 c CA -0.509 55.754 56.329 -0.111 0.000 1.721 276 c CB 1.429 43.820 42.510 -0.199 0.000 2.275 276 c HN 0.883 nan 8.230 nan 0.000 0.491 277 N N -0.038 118.609 118.700 -0.088 0.000 2.545 277 N HA 0.155 4.894 4.740 -0.002 0.000 0.190 277 N C 0.021 175.484 175.510 -0.079 0.000 1.043 277 N CA 0.669 53.693 53.050 -0.043 0.000 0.879 277 N CB 0.152 38.640 38.487 0.003 0.000 1.210 277 N HN 0.744 nan 8.380 nan 0.000 0.437 278 E N 1.015 121.130 120.200 -0.142 0.000 2.235 278 E HA 0.407 4.756 4.350 -0.002 0.000 0.265 278 E C -2.410 173.897 176.600 -0.488 0.000 0.940 278 E CA -2.158 54.095 56.400 -0.245 0.000 0.819 278 E CB 1.196 30.858 29.700 -0.064 0.000 1.206 278 E HN 0.013 nan 8.360 nan 0.000 0.409 279 P HA -0.110 nan 4.420 nan 0.000 0.266 279 P C -0.410 176.456 177.300 -0.723 0.000 1.193 279 P CA 0.371 62.771 63.100 -1.166 0.000 0.770 279 P CB 0.161 30.905 31.700 -1.595 0.000 0.836 280 W N -1.689 119.456 121.300 -0.258 0.000 3.160 280 W HA -0.199 4.460 4.660 -0.002 0.000 0.299 280 W C 0.271 176.787 176.519 -0.004 0.000 1.141 280 W CA -0.009 57.259 57.345 -0.129 0.000 0.612 280 W CB -2.449 26.939 29.460 -0.121 0.000 2.186 280 W HN 0.417 nan 8.180 nan 0.000 1.364 281 Q N 0.166 119.995 119.800 0.047 0.000 2.214 281 Q HA 0.562 4.901 4.340 -0.002 0.000 0.251 281 Q C -0.077 175.943 176.000 0.033 0.000 0.936 281 Q CA -0.489 55.339 55.803 0.041 0.000 0.894 281 Q CB 2.220 30.940 28.738 -0.030 0.000 1.252 281 Q HN 0.270 nan 8.270 nan 0.000 0.448 282 c N 3.508 122.120 118.600 0.020 0.000 3.328 282 c HA 0.398 4.967 4.570 -0.002 0.000 0.230 282 c C -1.368 172.720 174.090 -0.004 0.000 1.232 282 c CA -0.548 55.781 56.329 -0.001 0.000 1.431 282 c CB -0.868 41.633 42.510 -0.015 0.000 1.818 282 c HN 0.639 nan 8.230 nan 0.000 0.484 283 L N 4.080 125.302 121.223 -0.001 0.000 2.315 283 L HA 0.338 4.677 4.340 -0.002 0.000 0.283 283 L C 0.728 177.616 176.870 0.030 0.000 1.089 283 L CA 0.504 55.352 54.840 0.014 0.000 0.833 283 L CB 0.231 42.295 42.059 0.010 0.000 1.170 283 L HN 0.585 nan 8.230 nan 0.000 0.442 284 c N 2.976 121.609 118.600 0.055 0.000 2.662 284 c HA 0.131 4.700 4.570 -0.002 0.000 0.420 284 c C 1.111 175.272 174.090 0.118 0.000 1.314 284 c CA -0.801 55.588 56.329 0.101 0.000 1.963 284 c CB -0.609 41.986 42.510 0.143 0.000 2.686 284 c HN 0.741 nan 8.230 nan 0.000 0.609 285 E N 0.907 121.202 120.200 0.157 0.000 2.391 285 E HA 0.158 4.507 4.350 -0.002 0.000 0.255 285 E C 0.181 176.927 176.600 0.242 0.000 1.187 285 E CA -0.092 56.416 56.400 0.181 0.000 0.941 285 E CB 0.413 30.226 29.700 0.188 0.000 1.010 285 E HN 0.646 nan 8.360 nan 0.000 0.458 286 T N 2.971 117.629 114.554 0.173 0.000 2.905 286 T HA -0.048 4.301 4.350 -0.002 0.000 0.299 286 T C 0.261 175.009 174.700 0.080 0.000 1.024 286 T CA -0.003 62.161 62.100 0.107 0.000 1.151 286 T CB -0.073 68.830 68.868 0.059 0.000 0.987 286 T HN 0.499 nan 8.240 nan 0.000 0.535 287 N N 0.878 119.563 118.700 -0.025 0.000 2.754 287 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 287 N C -1.320 173.909 175.510 -0.467 0.000 1.093 287 N CA 0.866 53.788 53.050 -0.214 0.000 0.699 287 N CB -1.121 37.194 38.487 -0.286 0.000 1.016 287 N HN 0.744 nan 8.380 nan 0.000 0.552 288 W N -0.547 120.754 121.300 0.003 0.000 3.022 288 W HA 0.689 5.348 4.660 -0.002 0.000 0.335 288 W C 0.601 177.139 176.519 0.032 0.000 1.133 288 W CA -0.502 56.855 57.345 0.020 0.000 1.219 288 W CB 1.724 31.205 29.460 0.034 0.000 1.409 288 W HN 0.107 nan 8.180 nan 0.000 0.507 289 G N 0.286 109.267 108.800 0.301 0.000 2.949 289 G HA2 0.744 4.703 3.960 -0.002 0.000 0.285 289 G HA3 0.744 4.703 3.960 -0.002 0.000 0.285 289 G C -0.188 174.811 174.900 0.165 0.000 1.395 289 G CA -0.222 44.984 45.100 0.176 0.000 0.901 289 G HN 1.276 nan 8.290 nan 0.000 0.519 290 G N -1.481 107.378 108.800 0.098 0.000 2.712 290 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.683 290 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.683 290 G C 0.535 175.454 174.900 0.032 0.000 1.320 290 G CA 0.423 45.563 45.100 0.067 0.000 0.847 290 G HN 0.753 nan 8.290 nan 0.000 0.553 291 Q N -0.694 119.103 119.800 -0.006 0.000 2.119 291 Q HA 0.120 4.459 4.340 -0.002 0.000 0.201 291 Q C 2.403 178.347 176.000 -0.094 0.000 0.972 291 Q CA 1.493 57.257 55.803 -0.065 0.000 0.847 291 Q CB -0.005 28.671 28.738 -0.103 0.000 0.903 291 Q HN 0.528 nan 8.270 nan 0.000 0.433 292 L N -0.786 120.407 121.223 -0.050 0.000 2.667 292 L HA 0.171 4.510 4.340 -0.002 0.000 0.232 292 L C -0.040 176.821 176.870 -0.016 0.000 1.138 292 L CA -0.523 54.290 54.840 -0.045 0.000 0.921 292 L CB 0.441 42.483 42.059 -0.027 0.000 1.180 292 L HN 0.243 nan 8.230 nan 0.000 0.487 293 c N 2.328 120.950 118.600 0.037 0.000 4.056 293 c HA -0.136 4.433 4.570 -0.002 0.000 0.302 293 c C 1.055 175.209 174.090 0.108 0.000 1.356 293 c CA 0.903 57.294 56.329 0.104 0.000 2.074 293 c CB -2.189 40.357 42.510 0.060 0.000 1.328 293 c HN 0.798 nan 8.230 nan 0.000 0.684 294 D N -1.708 118.804 120.400 0.187 0.000 2.503 294 D HA 0.135 4.774 4.640 -0.002 0.000 0.218 294 D C 0.139 176.731 176.300 0.488 0.000 1.183 294 D CA 0.024 54.160 54.000 0.226 0.000 0.827 294 D CB 0.125 40.980 40.800 0.091 0.000 1.034 294 D HN 0.550 nan 8.370 nan 0.000 0.510 295 K N 1.076 121.771 120.400 0.492 0.000 2.253 295 K HA 0.205 4.524 4.320 -0.002 0.000 0.277 295 K C -0.718 176.061 176.600 0.298 0.000 1.053 295 K CA -0.739 55.765 56.287 0.361 0.000 0.892 295 K CB 1.424 34.043 32.500 0.199 0.000 1.102 295 K HN -0.122 nan 8.250 nan 0.000 0.469 296 D N 3.536 124.002 120.400 0.111 0.000 2.346 296 D HA 0.007 4.646 4.640 -0.002 0.000 0.260 296 D C 0.332 176.502 176.300 -0.218 0.000 1.252 296 D CA -0.121 53.647 54.000 -0.387 0.000 0.895 296 D CB 0.842 41.509 40.800 -0.221 0.000 1.097 296 D HN 0.287 nan 8.370 nan 0.000 0.489 297 L N 3.708 124.729 121.223 -0.336 0.000 2.558 297 L HA 0.135 4.474 4.340 -0.002 0.000 0.225 297 L C 0.783 177.556 176.870 -0.161 0.000 1.128 297 L CA 0.427 55.164 54.840 -0.171 0.000 0.868 297 L CB -0.347 41.633 42.059 -0.131 0.000 1.006 297 L HN 0.299 nan 8.230 nan 0.000 0.454 298 N N -1.776 116.770 118.700 -0.257 0.000 2.813 298 N HA 0.007 4.746 4.740 -0.002 0.000 0.282 298 N C 0.644 176.084 175.510 -0.117 0.000 1.748 298 N CA -0.268 52.682 53.050 -0.166 0.000 0.860 298 N CB 0.040 38.403 38.487 -0.208 0.000 1.204 298 N HN 0.104 nan 8.380 nan 0.000 0.490 299 Y N 0.440 120.668 120.300 -0.121 0.000 2.274 299 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 299 Y C 1.947 177.811 175.900 -0.060 0.000 1.145 299 Y CA 1.532 59.602 58.100 -0.049 0.000 1.203 299 Y CB 0.194 38.626 38.460 -0.046 0.000 0.984 299 Y HN 0.453 nan 8.280 nan 0.000 0.533 300 c N -0.384 118.267 118.600 0.085 0.000 2.440 300 c HA -0.098 4.471 4.570 -0.002 0.000 0.278 300 c C 2.930 176.985 174.090 -0.059 0.000 1.295 300 c CA 1.393 57.727 56.329 0.010 0.000 1.738 300 c CB -1.584 40.944 42.510 0.030 0.000 1.987 300 c HN 0.794 nan 8.230 nan 0.000 0.492 301 G N -0.104 108.647 108.800 -0.082 0.000 2.403 301 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.216 301 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.216 301 G C 1.686 176.496 174.900 -0.150 0.000 1.154 301 G CA 1.537 46.574 45.100 -0.105 0.000 0.784 301 G HN 0.510 nan 8.290 nan 0.000 0.538 302 T N -0.266 114.160 114.554 -0.212 0.000 2.809 302 T HA 0.022 4.371 4.350 -0.002 0.000 0.260 302 T C 2.017 176.451 174.700 -0.443 0.000 1.039 302 T CA 0.996 62.901 62.100 -0.324 0.000 1.141 302 T CB -0.228 68.404 68.868 -0.392 0.000 0.869 302 T HN 0.349 nan 8.240 nan 0.000 0.437 303 H N 0.256 119.084 119.070 -0.403 0.000 2.476 303 H HA 0.233 4.788 4.556 -0.002 0.000 0.292 303 H C 0.739 175.923 175.328 -0.240 0.000 1.019 303 H CA 0.329 56.142 56.048 -0.391 0.000 1.330 303 H CB 0.168 29.508 29.762 -0.704 0.000 1.451 303 H HN 0.304 nan 8.280 nan 0.000 0.535 304 Q N 1.005 120.748 119.800 -0.094 0.000 2.453 304 Q HA -0.102 4.237 4.340 -0.002 0.000 0.350 304 Q C -1.978 173.985 176.000 -0.062 0.000 1.447 304 Q CA -0.201 55.560 55.803 -0.071 0.000 0.968 304 Q CB -0.070 28.628 28.738 -0.065 0.000 1.175 304 Q HN 0.384 nan 8.270 nan 0.000 0.354 305 P HA 0.071 nan 4.420 nan 0.000 0.228 305 P C 0.009 177.297 177.300 -0.021 0.000 1.166 305 P CA 0.236 63.278 63.100 -0.096 0.000 0.812 305 P CB 0.262 31.766 31.700 -0.327 0.000 0.857 306 c N 1.546 120.145 118.600 -0.002 0.000 2.648 306 c HA 0.291 4.860 4.570 -0.002 0.000 0.419 306 c C 0.989 175.073 174.090 -0.010 0.000 1.352 306 c CA -0.299 56.046 56.329 0.028 0.000 1.816 306 c CB -1.485 41.047 42.510 0.036 0.000 2.598 306 c HN 0.130 nan 8.230 nan 0.000 0.598 307 L N 3.165 124.376 121.223 -0.019 0.000 2.298 307 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 307 L C 0.655 177.444 176.870 -0.135 0.000 1.010 307 L CA -0.696 54.111 54.840 -0.054 0.000 0.812 307 L CB 0.430 42.473 42.059 -0.027 0.000 1.331 307 L HN 0.642 nan 8.230 nan 0.000 0.450 308 N N 1.161 119.750 118.700 -0.185 0.000 2.721 308 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 308 N C 0.741 176.027 175.510 -0.374 0.000 1.072 308 N CA 1.138 53.963 53.050 -0.376 0.000 0.710 308 N CB -0.985 37.049 38.487 -0.755 0.000 0.993 308 N HN 1.078 nan 8.380 nan 0.000 0.547 309 G N -2.265 106.418 108.800 -0.195 0.000 2.157 309 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.248 309 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.248 309 G C 0.501 175.343 174.900 -0.098 0.000 0.979 309 G CA 0.605 45.626 45.100 -0.133 0.000 0.650 309 G HN 0.886 nan 8.290 nan 0.000 0.529 310 G N -0.126 108.615 108.800 -0.098 0.000 2.483 310 G HA2 0.539 4.498 3.960 -0.002 0.000 0.248 310 G HA3 0.539 4.498 3.960 -0.002 0.000 0.248 310 G C 0.134 175.023 174.900 -0.017 0.000 1.248 310 G CA 0.816 45.888 45.100 -0.046 0.000 0.838 310 G HN 0.617 nan 8.290 nan 0.000 0.566 311 T N 0.544 115.098 114.554 -0.000 0.000 2.829 311 T HA 0.443 4.792 4.350 -0.002 0.000 0.282 311 T C 0.410 175.129 174.700 0.032 0.000 0.990 311 T CA -0.447 61.659 62.100 0.009 0.000 1.028 311 T CB 0.894 69.765 68.868 0.005 0.000 0.951 311 T HN 0.920 nan 8.240 nan 0.000 0.460 312 c N 1.721 120.346 118.600 0.042 0.000 2.454 312 c HA 0.962 5.531 4.570 -0.002 0.000 0.336 312 c C 0.127 174.255 174.090 0.063 0.000 1.189 312 c CA -0.978 55.399 56.329 0.080 0.000 1.877 312 c CB 0.751 43.337 42.510 0.128 0.000 2.348 312 c HN 0.917 nan 8.230 nan 0.000 0.508 313 S N 1.932 117.677 115.700 0.075 0.000 2.536 313 S HA 0.538 5.007 4.470 -0.002 0.000 0.287 313 S C -1.173 173.468 174.600 0.068 0.000 1.101 313 S CA -0.573 57.657 58.200 0.051 0.000 0.950 313 S CB 0.914 64.129 63.200 0.026 0.000 1.056 313 S HN 0.848 nan 8.310 nan 0.000 0.481 314 N N 2.169 120.900 118.700 0.051 0.000 2.475 314 N HA 0.191 4.930 4.740 -0.002 0.000 0.267 314 N C 0.665 176.187 175.510 0.019 0.000 1.169 314 N CA 0.139 53.219 53.050 0.051 0.000 0.947 314 N CB 1.207 39.710 38.487 0.026 0.000 1.061 314 N HN 0.902 nan 8.380 nan 0.000 0.466 315 T N -1.487 113.071 114.554 0.007 0.000 3.129 315 T HA 0.477 4.825 4.350 -0.002 0.000 0.267 315 T C 0.788 175.474 174.700 -0.023 0.000 1.018 315 T CA -0.083 62.005 62.100 -0.020 0.000 0.903 315 T CB 0.152 68.991 68.868 -0.049 0.000 1.067 315 T HN 0.677 nan 8.240 nan 0.000 0.549 316 G N 2.023 110.815 108.800 -0.013 0.000 2.325 316 G HA2 0.234 4.193 3.960 -0.002 0.000 0.285 316 G HA3 0.234 4.193 3.960 -0.002 0.000 0.285 316 G C -3.184 171.714 174.900 -0.004 0.000 1.303 316 G CA -0.924 44.169 45.100 -0.011 0.000 0.970 316 G HN 0.126 nan 8.290 nan 0.000 0.490 317 P HA 0.261 nan 4.420 nan 0.000 0.266 317 P C -0.514 176.807 177.300 0.034 0.000 1.215 317 P CA 0.794 63.911 63.100 0.030 0.000 0.763 317 P CB 0.371 32.098 31.700 0.045 0.000 0.806 318 D N 0.121 120.564 120.400 0.072 0.000 2.737 318 D HA -0.204 4.435 4.640 -0.002 0.000 0.233 318 D C 0.092 176.346 176.300 -0.077 0.000 1.155 318 D CA 1.474 55.530 54.000 0.094 0.000 0.667 318 D CB -0.757 40.111 40.800 0.113 0.000 1.060 318 D HN 0.546 nan 8.370 nan 0.000 0.427 319 K N 0.291 120.645 120.400 -0.077 0.000 2.501 319 K HA 0.454 4.773 4.320 -0.002 0.000 0.252 319 K C -0.966 175.607 176.600 -0.044 0.000 0.934 319 K CA -0.866 55.343 56.287 -0.130 0.000 0.797 319 K CB 1.912 34.357 32.500 -0.091 0.000 1.270 319 K HN 0.084 nan 8.250 nan 0.000 0.431 320 Y N 0.099 120.243 120.300 -0.261 0.000 2.655 320 Y HA 0.628 5.177 4.550 -0.002 0.000 0.336 320 Y C -1.690 174.140 175.900 -0.116 0.000 1.154 320 Y CA -1.055 56.951 58.100 -0.157 0.000 1.055 320 Y CB 1.685 40.060 38.460 -0.142 0.000 1.295 320 Y HN 0.472 nan 8.280 nan 0.000 0.465 321 Q N 1.137 120.929 119.800 -0.013 0.000 2.263 321 Q HA 0.560 4.899 4.340 -0.002 0.000 0.266 321 Q C -2.118 173.924 176.000 0.069 0.000 1.002 321 Q CA -0.295 55.456 55.803 -0.086 0.000 0.790 321 Q CB 1.825 30.519 28.738 -0.073 0.000 1.272 321 Q HN 0.987 nan 8.270 nan 0.000 0.435 322 c N 2.582 121.223 118.600 0.067 0.000 2.325 322 c HA 0.583 5.152 4.570 -0.002 0.000 0.347 322 c C 0.399 174.513 174.090 0.041 0.000 1.263 322 c CA -0.367 56.020 56.329 0.097 0.000 1.806 322 c CB 0.401 42.988 42.510 0.128 0.000 2.405 322 c HN 0.806 nan 8.230 nan 0.000 0.537 323 S N 3.270 118.991 115.700 0.035 0.000 2.411 323 S HA 0.275 4.743 4.470 -0.002 0.000 0.304 323 S C 0.022 174.635 174.600 0.023 0.000 1.098 323 S CA -0.468 57.745 58.200 0.022 0.000 1.068 323 S CB -0.443 62.767 63.200 0.017 0.000 1.032 323 S HN 0.862 nan 8.310 nan 0.000 0.511 324 c N 6.904 125.523 118.600 0.032 0.000 2.536 324 c HA 0.500 5.069 4.570 -0.002 0.000 0.396 324 c C -1.625 172.501 174.090 0.059 0.000 1.279 324 c CA -1.193 55.163 56.329 0.044 0.000 2.148 324 c CB 0.074 42.630 42.510 0.078 0.000 2.584 324 c HN 0.667 nan 8.230 nan 0.000 0.579 325 P HA 0.213 nan 4.420 nan 0.000 0.272 325 P C -0.519 176.891 177.300 0.183 0.000 1.240 325 P CA -0.218 62.947 63.100 0.108 0.000 0.791 325 P CB 0.414 32.169 31.700 0.093 0.000 0.978 326 E N 0.145 120.425 120.200 0.133 0.000 2.415 326 E HA 0.337 4.686 4.350 -0.002 0.000 0.263 326 E C 1.270 177.921 176.600 0.085 0.000 0.995 326 E CA 1.636 58.091 56.400 0.092 0.000 0.915 326 E CB -0.450 29.281 29.700 0.052 0.000 0.951 326 E HN 0.666 nan 8.360 nan 0.000 0.449 327 G N 3.175 111.980 108.800 0.008 0.000 2.308 327 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.221 327 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.221 327 G C -0.374 174.394 174.900 -0.220 0.000 1.032 327 G CA 0.033 45.049 45.100 -0.139 0.000 0.623 327 G HN 0.462 nan 8.290 nan 0.000 0.506 328 Y N 2.293 122.597 120.300 0.005 0.000 2.334 328 Y HA 0.611 5.160 4.550 -0.002 0.000 0.328 328 Y C 0.938 176.842 175.900 0.006 0.000 1.130 328 Y CA 0.100 58.204 58.100 0.007 0.000 1.163 328 Y CB 1.899 40.366 38.460 0.011 0.000 1.207 328 Y HN 0.505 nan 8.280 nan 0.000 0.471 329 S N 0.606 116.394 115.700 0.148 0.000 2.811 329 S HA 0.963 5.432 4.470 -0.002 0.000 0.311 329 S C -0.113 174.535 174.600 0.080 0.000 1.152 329 S CA -0.469 57.782 58.200 0.085 0.000 0.864 329 S CB 1.597 64.821 63.200 0.040 0.000 1.226 329 S HN 1.564 nan 8.310 nan 0.000 0.541 330 G N 0.606 109.433 108.800 0.046 0.000 2.661 330 G HA2 0.025 3.984 3.960 -0.002 0.000 0.685 330 G HA3 0.025 3.984 3.960 -0.002 0.000 0.685 330 G C -2.242 172.676 174.900 0.030 0.000 1.298 330 G CA -0.251 44.871 45.100 0.037 0.000 0.855 330 G HN 0.675 nan 8.290 nan 0.000 0.560 331 P HA 0.005 nan 4.420 nan 0.000 0.221 331 P C 0.794 178.149 177.300 0.093 0.000 1.150 331 P CA 1.212 64.314 63.100 0.002 0.000 0.800 331 P CB 0.127 31.818 31.700 -0.014 0.000 0.787 332 N N -1.546 117.222 118.700 0.112 0.000 2.238 332 N HA 0.094 4.833 4.740 -0.002 0.000 0.235 332 N C -0.202 175.354 175.510 0.077 0.000 1.209 332 N CA -0.082 53.048 53.050 0.133 0.000 0.879 332 N CB -0.114 38.450 38.487 0.127 0.000 1.136 332 N HN 0.018 nan 8.380 nan 0.000 0.517 333 c N 2.116 120.760 118.600 0.074 0.000 4.432 333 c HA -0.105 4.464 4.570 -0.002 0.000 0.294 333 c C 1.846 175.995 174.090 0.098 0.000 1.398 333 c CA 0.722 57.097 56.329 0.076 0.000 1.988 333 c CB -2.078 40.436 42.510 0.007 0.000 1.251 333 c HN 0.569 nan 8.230 nan 0.000 0.791 334 E N 0.151 120.413 120.200 0.103 0.000 2.340 334 E HA 0.062 4.411 4.350 -0.002 0.000 0.194 334 E C 1.040 177.724 176.600 0.140 0.000 0.996 334 E CA 0.504 56.969 56.400 0.108 0.000 0.869 334 E CB 0.186 29.930 29.700 0.073 0.000 0.835 334 E HN 0.688 nan 8.360 nan 0.000 0.493 335 I N 0.000 120.648 120.570 0.130 0.000 2.984 335 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 335 I CA 0.000 61.353 61.300 0.089 0.000 1.566 335 I CB 0.000 38.032 38.000 0.053 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494