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 2nxp_1_H DATA FIRST_RESID 199 DATA SEQUENCE SAVLSAYNQQ GDPTXYEEYY SGLKHFIECS LDCHRAELSQ LFYPLFVHXY DATA SEQUENCE LELVYNQHEN EAKSFFEKFH GDQECYYQDD LRVLSSLTKK EHXKGNETXL DATA SEQUENCE DFRTSKFVLR ISRDSYQLLK RHLQEKQNNQ IWNIVQEHLY IDIFD 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 199 S HA 0.000 nan 4.470 nan 0.000 0.327 199 S C 0.000 174.599 174.600 -0.002 0.000 1.055 199 S CA 0.000 58.216 58.200 0.027 0.000 1.107 199 S CB 0.000 63.219 63.200 0.032 0.000 0.593 200 A N 1.770 124.588 122.820 -0.004 0.000 1.972 200 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 200 A C 2.003 179.553 177.584 -0.057 0.000 1.169 200 A CA 2.043 54.068 52.037 -0.020 0.000 0.635 200 A CB -0.886 18.110 19.000 -0.006 0.000 0.810 200 A HN 0.643 nan 8.150 nan 0.000 0.446 201 V N 0.152 120.040 119.914 -0.045 0.000 2.427 201 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 201 V C 2.459 178.440 176.094 -0.188 0.000 1.051 201 V CA 1.813 64.069 62.300 -0.075 0.000 1.048 201 V CB -0.735 31.107 31.823 0.030 0.000 0.666 201 V HN 0.575 nan 8.190 nan 0.000 0.456 202 L N 0.893 122.050 121.223 -0.110 0.000 2.217 202 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 202 L C 2.634 179.258 176.870 -0.411 0.000 1.107 202 L CA 1.455 56.167 54.840 -0.214 0.000 0.783 202 L CB -0.725 41.244 42.059 -0.150 0.000 0.919 202 L HN 0.545 nan 8.230 nan 0.000 0.442 203 S N 0.272 115.831 115.700 -0.236 0.000 2.447 203 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 203 S C 2.062 176.536 174.600 -0.211 0.000 1.006 203 S CA 0.729 58.836 58.200 -0.155 0.000 0.957 203 S CB -0.278 62.888 63.200 -0.056 0.000 0.773 203 S HN 0.348 nan 8.310 nan 0.000 0.507 204 A N 0.344 122.907 122.820 -0.429 0.000 2.121 204 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 204 A C 1.479 178.602 177.584 -0.768 0.000 1.154 204 A CA 0.675 52.355 52.037 -0.595 0.000 0.679 204 A CB -0.727 17.813 19.000 -0.767 0.000 0.795 204 A HN 0.737 nan 8.150 nan 0.000 0.458 205 Y N -0.250 119.819 120.300 -0.385 0.000 2.458 205 Y HA 0.068 4.618 4.550 -0.000 0.000 0.256 205 Y C 1.401 177.244 175.900 -0.095 0.000 1.159 205 Y CA 0.018 57.895 58.100 -0.371 0.000 1.261 205 Y CB 0.135 38.268 38.460 -0.546 0.000 1.119 205 Y HN 0.479 nan 8.280 nan 0.000 0.524 206 N N 1.401 120.136 118.700 0.058 0.000 2.375 206 N HA -0.056 4.684 4.740 -0.000 0.000 0.220 206 N C -0.600 175.011 175.510 0.168 0.000 1.170 206 N CA -0.009 53.177 53.050 0.226 0.000 0.833 206 N CB -0.486 38.133 38.487 0.220 0.000 1.069 206 N HN 0.505 nan 8.380 nan 0.000 0.479 207 Q N -0.686 119.214 119.800 0.167 0.000 3.258 207 Q HA 0.144 4.484 4.340 -0.000 0.000 0.214 207 Q C -1.153 174.964 176.000 0.195 0.000 0.873 207 Q CA -0.685 55.215 55.803 0.162 0.000 0.752 207 Q CB 0.322 29.152 28.738 0.153 0.000 1.396 207 Q HN 0.460 nan 8.270 nan 0.000 0.463 208 Q N 0.529 120.448 119.800 0.199 0.000 2.185 208 Q HA 0.782 5.122 4.340 -0.000 0.000 0.225 208 Q C -0.331 175.816 176.000 0.246 0.000 0.983 208 Q CA -0.376 55.581 55.803 0.257 0.000 0.950 208 Q CB 1.044 29.914 28.738 0.219 0.000 1.176 208 Q HN 0.442 nan 8.270 nan 0.000 0.510 209 G N -0.071 108.946 108.800 0.362 0.000 3.134 209 G HA2 0.146 4.106 3.960 -0.000 0.000 0.158 209 G HA3 0.146 4.106 3.960 -0.000 0.000 0.158 209 G C -1.129 173.938 174.900 0.278 0.000 1.334 209 G CA -0.330 44.960 45.100 0.317 0.000 1.001 209 G HN 0.697 nan 8.290 nan 0.000 0.600 210 D N 0.676 121.270 120.400 0.323 0.000 2.347 210 D HA 0.338 4.978 4.640 -0.000 0.000 0.235 210 D C -1.036 175.317 176.300 0.089 0.000 1.149 210 D CA -2.210 51.885 54.000 0.159 0.000 0.850 210 D CB 1.719 42.607 40.800 0.147 0.000 1.061 210 D HN -0.070 nan 8.370 nan 0.000 0.487 211 P HA -0.122 nan 4.420 nan 0.000 0.218 211 P C 0.599 177.720 177.300 -0.300 0.000 1.148 211 P CA 0.854 63.569 63.100 -0.642 0.000 0.822 211 P CB -0.300 30.799 31.700 -1.000 0.000 0.784 215 E N 0.968 121.542 120.200 0.623 0.000 2.150 215 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 215 E C 1.161 178.048 176.600 0.478 0.000 0.985 215 E CA 1.577 58.396 56.400 0.698 0.000 0.814 215 E CB 0.116 30.099 29.700 0.471 0.000 0.752 215 E HN 0.383 nan 8.360 nan 0.000 0.466 216 E N 0.065 120.388 120.200 0.206 0.000 2.072 216 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 216 E C 1.617 178.315 176.600 0.163 0.000 0.985 216 E CA 1.077 57.534 56.400 0.095 0.000 0.801 216 E CB -0.265 29.375 29.700 -0.099 0.000 0.750 216 E HN 0.439 nan 8.360 nan 0.000 0.452 217 Y N -1.402 119.041 120.300 0.238 0.000 2.145 217 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 217 Y C 2.203 178.227 175.900 0.207 0.000 1.145 217 Y CA 1.055 59.260 58.100 0.175 0.000 1.148 217 Y CB -0.262 38.261 38.460 0.105 0.000 0.981 217 Y HN 0.103 nan 8.280 nan 0.000 0.507 218 Y N 0.291 120.765 120.300 0.289 0.000 2.242 218 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 218 Y C 2.609 178.490 175.900 -0.032 0.000 1.137 218 Y CA 1.484 59.613 58.100 0.049 0.000 1.181 218 Y CB -0.263 38.055 38.460 -0.237 0.000 0.989 218 Y HN -0.018 nan 8.280 nan 0.000 0.527 219 S N -0.384 115.479 115.700 0.272 0.000 2.368 219 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 219 S C 2.207 176.952 174.600 0.243 0.000 1.030 219 S CA 1.175 59.558 58.200 0.304 0.000 0.999 219 S CB -0.979 62.446 63.200 0.374 0.000 0.844 219 S HN 0.711 nan 8.310 nan 0.000 0.459 220 G N 1.358 110.316 108.800 0.263 0.000 2.422 220 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 220 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 220 G C 1.399 176.487 174.900 0.312 0.000 1.146 220 G CA 0.840 46.132 45.100 0.321 0.000 0.769 220 G HN 0.423 nan 8.290 nan 0.000 0.547 221 L N 0.518 121.889 121.223 0.247 0.000 2.056 221 L HA 0.159 4.499 4.340 -0.000 0.000 0.207 221 L C 2.672 179.575 176.870 0.056 0.000 1.078 221 L CA 2.287 57.175 54.840 0.080 0.000 0.749 221 L CB -0.458 41.590 42.059 -0.017 0.000 0.901 221 L HN 0.219 nan 8.230 nan 0.000 0.433 222 K N -1.490 118.965 120.400 0.092 0.000 2.032 222 K HA -0.315 4.005 4.320 -0.000 0.000 0.209 222 K C 2.311 179.019 176.600 0.180 0.000 1.048 222 K CA 1.963 58.383 56.287 0.222 0.000 0.927 222 K CB -0.308 32.263 32.500 0.118 0.000 0.712 222 K HN 0.557 nan 8.250 nan 0.000 0.441 223 H N -0.660 118.464 119.070 0.090 0.000 2.353 223 H HA -0.156 4.399 4.556 -0.000 0.000 0.300 223 H C 1.805 177.149 175.328 0.027 0.000 1.090 223 H CA 2.141 58.230 56.048 0.067 0.000 1.327 223 H CB -0.321 29.496 29.762 0.091 0.000 1.383 223 H HN 0.302 nan 8.280 nan 0.000 0.508 224 F N 0.694 120.550 119.950 -0.156 0.000 2.069 224 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 224 F C 2.106 177.755 175.800 -0.252 0.000 1.113 224 F CA 1.847 59.657 58.000 -0.315 0.000 1.214 224 F CB -0.638 37.908 39.000 -0.756 0.000 0.978 224 F HN 0.214 nan 8.300 nan 0.000 0.474 225 I N 0.353 120.685 120.570 -0.397 0.000 2.226 225 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 225 I C 2.251 178.210 176.117 -0.263 0.000 1.100 225 I CA 1.700 62.752 61.300 -0.413 0.000 1.374 225 I CB -0.584 37.290 38.000 -0.210 0.000 1.057 225 I HN 0.243 nan 8.210 nan 0.000 0.413 226 E N -0.196 119.916 120.200 -0.147 0.000 2.208 226 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 226 E C 1.916 178.393 176.600 -0.205 0.000 0.988 226 E CA 0.972 57.303 56.400 -0.116 0.000 0.828 226 E CB -0.015 29.649 29.700 -0.060 0.000 0.763 226 E HN 0.518 nan 8.360 nan 0.000 0.478 227 C N 1.080 120.181 119.300 -0.332 0.000 2.697 227 C HA 0.202 4.662 4.460 -0.000 0.000 0.267 227 C C 0.993 175.829 174.990 -0.256 0.000 1.278 227 C CA -0.410 58.427 59.018 -0.301 0.000 1.708 227 C CB -0.846 26.653 27.740 -0.402 0.000 1.860 227 C HN 0.134 nan 8.230 nan 0.000 0.589 228 S N 0.768 116.277 115.700 -0.317 0.000 2.614 228 S HA 0.438 4.908 4.470 -0.000 0.000 0.265 228 S C 0.099 174.627 174.600 -0.120 0.000 1.303 228 S CA -0.405 57.637 58.200 -0.264 0.000 1.000 228 S CB 0.459 63.434 63.200 -0.375 0.000 0.935 228 S HN 0.350 nan 8.310 nan 0.000 0.551 229 L N 2.038 123.240 121.223 -0.035 0.000 2.529 229 L HA -0.033 4.307 4.340 -0.000 0.000 0.287 229 L C 1.277 178.077 176.870 -0.116 0.000 1.241 229 L CA -0.324 54.471 54.840 -0.074 0.000 0.857 229 L CB 0.140 42.132 42.059 -0.111 0.000 1.113 229 L HN 0.629 nan 8.230 nan 0.000 0.504 230 D N 0.966 121.300 120.400 -0.110 0.000 2.126 230 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 230 D C 2.022 178.258 176.300 -0.108 0.000 1.001 230 D CA 2.027 55.973 54.000 -0.090 0.000 0.841 230 D CB -0.388 40.368 40.800 -0.073 0.000 0.949 230 D HN 0.878 nan 8.370 nan 0.000 0.446 231 C N 0.493 119.681 119.300 -0.187 0.000 2.429 231 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 231 C C 2.519 177.421 174.990 -0.147 0.000 1.262 231 C CA 0.580 59.481 59.018 -0.194 0.000 1.733 231 C CB -1.421 26.152 27.740 -0.278 0.000 2.010 231 C HN 0.309 nan 8.230 nan 0.000 0.483 232 H N 1.018 120.061 119.070 -0.045 0.000 2.363 232 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 232 H C 2.445 177.717 175.328 -0.092 0.000 1.074 232 H CA 1.950 57.961 56.048 -0.062 0.000 1.354 232 H CB -0.593 29.110 29.762 -0.099 0.000 1.397 232 H HN 0.588 nan 8.280 nan 0.000 0.516 233 R N 1.024 121.518 120.500 -0.009 0.000 2.083 233 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 233 R C 2.427 178.723 176.300 -0.007 0.000 1.137 233 R CA 1.426 57.495 56.100 -0.051 0.000 0.951 233 R CB -0.226 30.038 30.300 -0.059 0.000 0.851 233 R HN 0.245 nan 8.270 nan 0.000 0.434 234 A N 0.935 123.758 122.820 0.006 0.000 1.908 234 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 234 A C 1.957 179.570 177.584 0.049 0.000 1.181 234 A CA 1.843 53.900 52.037 0.032 0.000 0.627 234 A CB -0.491 18.521 19.000 0.020 0.000 0.818 234 A HN 0.567 nan 8.150 nan 0.000 0.445 235 E N -0.410 119.821 120.200 0.051 0.000 2.046 235 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 235 E C 1.931 178.561 176.600 0.049 0.000 0.982 235 E CA 1.061 57.505 56.400 0.074 0.000 0.800 235 E CB -0.252 29.511 29.700 0.106 0.000 0.756 235 E HN 0.620 nan 8.360 nan 0.000 0.449 236 L N 0.825 122.049 121.223 0.003 0.000 2.291 236 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 236 L C 2.359 179.092 176.870 -0.229 0.000 1.120 236 L CA 0.352 55.146 54.840 -0.077 0.000 0.799 236 L CB -0.119 41.883 42.059 -0.096 0.000 0.925 236 L HN 0.020 nan 8.230 nan 0.000 0.446 237 S N 0.100 115.706 115.700 -0.157 0.000 2.442 237 S HA -0.218 4.252 4.470 -0.000 0.000 0.236 237 S C 1.887 176.493 174.600 0.010 0.000 1.007 237 S CA 1.292 59.414 58.200 -0.129 0.000 0.965 237 S CB -0.221 63.085 63.200 0.177 0.000 0.773 237 S HN 0.611 nan 8.310 nan 0.000 0.504 238 Q N 0.613 120.444 119.800 0.051 0.000 2.488 238 Q HA 0.062 4.402 4.340 -0.000 0.000 0.211 238 Q C 1.720 177.784 176.000 0.108 0.000 0.967 238 Q CA 0.771 56.661 55.803 0.145 0.000 0.926 238 Q CB -0.431 28.409 28.738 0.171 0.000 0.992 238 Q HN 0.442 nan 8.270 nan 0.000 0.506 239 L N -0.196 121.005 121.223 -0.036 0.000 2.217 239 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 239 L C 1.957 178.843 176.870 0.026 0.000 1.107 239 L CA 0.830 55.642 54.840 -0.047 0.000 0.783 239 L CB -0.274 41.687 42.059 -0.164 0.000 0.919 239 L HN 0.201 nan 8.230 nan 0.000 0.442 240 F N -1.337 118.680 119.950 0.112 0.000 2.065 240 F HA -0.372 4.155 4.527 -0.000 0.000 0.298 240 F C 2.555 178.513 175.800 0.262 0.000 1.112 240 F CA 1.766 59.865 58.000 0.165 0.000 1.212 240 F CB -0.501 38.581 39.000 0.137 0.000 0.975 240 F HN 0.017 nan 8.300 nan 0.000 0.476 241 Y N 1.206 121.627 120.300 0.201 0.000 2.109 241 Y HA -0.080 4.470 4.550 -0.000 0.000 0.285 241 Y C -0.809 175.013 175.900 -0.129 0.000 1.131 241 Y CA 1.091 59.153 58.100 -0.064 0.000 1.121 241 Y CB -1.831 36.325 38.460 -0.506 0.000 0.987 241 Y HN -0.113 nan 8.280 nan 0.000 0.495 242 P HA -0.176 nan 4.420 nan 0.000 0.218 242 P C 1.683 178.968 177.300 -0.025 0.000 1.148 242 P CA 1.339 64.168 63.100 -0.452 0.000 0.822 242 P CB -0.009 31.575 31.700 -0.193 0.000 0.784 243 L N -1.907 119.400 121.223 0.139 0.000 2.095 243 L HA -0.005 4.335 4.340 -0.000 0.000 0.204 243 L C 2.258 179.373 176.870 0.409 0.000 1.080 243 L CA 1.465 56.469 54.840 0.275 0.000 0.759 243 L CB -1.582 40.656 42.059 0.299 0.000 0.914 243 L HN -0.110 nan 8.230 nan 0.000 0.439 244 F N -0.799 119.352 119.950 0.335 0.000 2.095 244 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 244 F C 2.192 178.120 175.800 0.214 0.000 1.104 244 F CA 1.806 59.960 58.000 0.257 0.000 1.232 244 F CB -0.409 38.604 39.000 0.022 0.000 0.987 244 F HN -0.113 nan 8.300 nan 0.000 0.475 245 V N 0.067 120.000 119.914 0.031 0.000 2.295 245 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 245 V C 1.487 177.604 176.094 0.039 0.000 1.049 245 V CA 1.898 64.155 62.300 -0.072 0.000 1.024 245 V CB -1.081 30.654 31.823 -0.146 0.000 0.648 245 V HN 0.454 nan 8.190 nan 0.000 0.447 249 L N 1.262 122.217 121.223 -0.446 0.000 2.141 249 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 249 L C 2.027 178.509 176.870 -0.647 0.000 1.094 249 L CA 1.829 56.238 54.840 -0.718 0.000 0.763 249 L CB -0.291 41.144 42.059 -1.040 0.000 0.908 249 L HN 0.374 nan 8.230 nan 0.000 0.437 250 E N 0.290 120.257 120.200 -0.389 0.000 2.077 250 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 250 E C 2.351 178.891 176.600 -0.100 0.000 0.989 250 E CA 1.075 57.420 56.400 -0.092 0.000 0.800 250 E CB -0.038 29.740 29.700 0.130 0.000 0.746 250 E HN 0.447 nan 8.360 nan 0.000 0.452 251 L N 0.182 121.260 121.223 -0.242 0.000 2.017 251 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 251 L C 2.473 179.192 176.870 -0.251 0.000 1.073 251 L CA 0.771 55.459 54.840 -0.255 0.000 0.745 251 L CB -0.403 41.421 42.059 -0.391 0.000 0.894 251 L HN 0.071 nan 8.230 nan 0.000 0.432 252 V N -1.071 118.579 119.914 -0.438 0.000 2.261 252 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 252 V C 2.226 178.152 176.094 -0.280 0.000 1.047 252 V CA 1.859 63.904 62.300 -0.425 0.000 1.015 252 V CB -0.666 30.806 31.823 -0.585 0.000 0.642 252 V HN 0.374 nan 8.190 nan 0.000 0.446 253 Y N 1.506 121.596 120.300 -0.350 0.000 2.274 253 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 253 Y C 2.088 177.868 175.900 -0.200 0.000 1.145 253 Y CA 1.561 59.517 58.100 -0.240 0.000 1.203 253 Y CB -0.140 38.211 38.460 -0.182 0.000 0.984 253 Y HN 0.313 nan 8.280 nan 0.000 0.533 254 N N 0.935 119.532 118.700 -0.171 0.000 2.313 254 N HA -0.008 4.732 4.740 -0.000 0.000 0.207 254 N C -0.454 174.680 175.510 -0.627 0.000 1.141 254 N CA 0.563 53.436 53.050 -0.295 0.000 0.830 254 N CB 0.112 38.560 38.487 -0.065 0.000 1.008 254 N HN 0.473 nan 8.380 nan 0.000 0.481 255 Q N 0.073 119.574 119.800 -0.499 0.000 2.478 255 Q HA -0.164 4.175 4.340 -0.000 0.000 0.286 255 Q C -0.914 174.767 176.000 -0.531 0.000 1.299 255 Q CA 0.624 56.149 55.803 -0.463 0.000 0.826 255 Q CB -1.700 26.800 28.738 -0.396 0.000 1.199 255 Q HN 0.528 nan 8.270 nan 0.000 0.451 256 H N -0.357 118.590 119.070 -0.205 0.000 2.432 256 H HA 0.148 4.704 4.556 -0.000 0.000 0.226 256 H C 0.666 175.882 175.328 -0.187 0.000 1.634 256 H CA -0.265 55.670 56.048 -0.188 0.000 1.253 256 H CB 0.614 30.244 29.762 -0.220 0.000 1.584 256 H HN 0.296 nan 8.280 nan 0.000 0.545 257 E N 1.075 121.213 120.200 -0.103 0.000 2.085 257 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 257 E C 1.452 178.017 176.600 -0.057 0.000 0.994 257 E CA 1.472 57.802 56.400 -0.117 0.000 0.801 257 E CB 0.201 29.827 29.700 -0.124 0.000 0.743 257 E HN 0.579 nan 8.360 nan 0.000 0.453 258 N N -0.092 118.592 118.700 -0.026 0.000 2.207 258 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 258 N C 1.549 177.075 175.510 0.028 0.000 1.020 258 N CA 1.120 54.171 53.050 0.001 0.000 0.858 258 N CB 0.083 38.570 38.487 -0.001 0.000 0.991 258 N HN 0.188 nan 8.380 nan 0.000 0.427 259 E N 1.274 121.482 120.200 0.014 0.000 2.152 259 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 259 E C 1.885 178.538 176.600 0.088 0.000 0.983 259 E CA 0.902 57.319 56.400 0.029 0.000 0.818 259 E CB -0.405 29.259 29.700 -0.060 0.000 0.758 259 E HN 0.343 nan 8.360 nan 0.000 0.467 260 A N 2.447 125.278 122.820 0.018 0.000 1.883 260 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 260 A C 2.271 180.057 177.584 0.338 0.000 1.186 260 A CA 2.205 54.267 52.037 0.041 0.000 0.624 260 A CB -0.595 18.242 19.000 -0.271 0.000 0.822 260 A HN 0.277 nan 8.150 nan 0.000 0.444 261 K N -0.463 120.063 120.400 0.211 0.000 2.057 261 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 261 K C 2.352 179.108 176.600 0.261 0.000 1.049 261 K CA 1.683 58.106 56.287 0.227 0.000 0.931 261 K CB -0.272 32.283 32.500 0.092 0.000 0.714 261 K HN 0.412 nan 8.250 nan 0.000 0.440 262 S N -0.135 115.684 115.700 0.199 0.000 2.356 262 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 262 S C 1.762 176.483 174.600 0.200 0.000 1.032 262 S CA 1.242 59.536 58.200 0.157 0.000 1.005 262 S CB -0.528 62.737 63.200 0.108 0.000 0.867 262 S HN 0.469 nan 8.310 nan 0.000 0.449 263 F N 1.094 121.142 119.950 0.162 0.000 2.095 263 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 263 F C 1.845 177.839 175.800 0.323 0.000 1.104 263 F CA 1.994 60.134 58.000 0.234 0.000 1.232 263 F CB -0.653 38.512 39.000 0.274 0.000 0.987 263 F HN 0.382 nan 8.300 nan 0.000 0.475 264 F N 1.297 121.485 119.950 0.397 0.000 2.075 264 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 264 F C 2.435 178.371 175.800 0.227 0.000 1.113 264 F CA 1.967 60.151 58.000 0.307 0.000 1.218 264 F CB -0.477 38.561 39.000 0.063 0.000 0.984 264 F HN -0.085 nan 8.300 nan 0.000 0.472 265 E N 0.454 120.876 120.200 0.370 0.000 2.118 265 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 265 E C 2.086 178.732 176.600 0.076 0.000 0.992 265 E CA 1.397 57.956 56.400 0.266 0.000 0.804 265 E CB -0.411 29.392 29.700 0.172 0.000 0.741 265 E HN 0.479 nan 8.360 nan 0.000 0.458 266 K N -0.402 119.892 120.400 -0.176 0.000 2.116 266 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 266 K C 1.392 177.591 176.600 -0.668 0.000 1.052 266 K CA 0.866 56.836 56.287 -0.528 0.000 0.952 266 K CB 0.094 32.052 32.500 -0.903 0.000 0.729 266 K HN 0.034 nan 8.250 nan 0.000 0.446 267 F N -0.990 118.792 119.950 -0.280 0.000 2.728 267 F HA 0.138 4.665 4.527 -0.000 0.000 0.314 267 F C 1.598 176.956 175.800 -0.736 0.000 1.094 267 F CA -0.297 57.427 58.000 -0.461 0.000 1.217 267 F CB 0.303 38.924 39.000 -0.631 0.000 1.056 267 F HN 0.154 nan 8.300 nan 0.000 0.577 268 H N -1.070 117.592 119.070 -0.680 0.000 2.423 268 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 268 H C 2.296 177.303 175.328 -0.535 0.000 1.075 268 H CA 1.501 56.977 56.048 -0.953 0.000 1.342 268 H CB -0.788 28.229 29.762 -1.243 0.000 1.395 268 H HN 0.128 nan 8.280 nan 0.000 0.530 269 G N 0.391 108.509 108.800 -1.136 0.000 2.422 269 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 269 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 269 G C 1.013 175.659 174.900 -0.422 0.000 1.146 269 G CA 0.947 45.574 45.100 -0.788 0.000 0.769 269 G HN 0.439 nan 8.290 nan 0.000 0.547 270 D N 0.209 120.386 120.400 -0.371 0.000 2.328 270 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 270 D C 0.899 177.025 176.300 -0.290 0.000 1.072 270 D CA 0.156 53.985 54.000 -0.285 0.000 0.850 270 D CB 0.261 40.911 40.800 -0.250 0.000 0.922 270 D HN 0.208 nan 8.370 nan 0.000 0.516 271 Q N 0.848 120.473 119.800 -0.291 0.000 2.382 271 Q HA 0.099 4.439 4.340 -0.000 0.000 0.229 271 Q C 0.678 176.582 176.000 -0.159 0.000 1.006 271 Q CA -0.104 55.599 55.803 -0.167 0.000 0.916 271 Q CB 0.867 29.532 28.738 -0.122 0.000 1.235 271 Q HN 0.123 nan 8.270 nan 0.000 0.512 272 E N 0.681 120.786 120.200 -0.159 0.000 2.442 272 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 272 E C 1.331 177.635 176.600 -0.494 0.000 1.004 272 E CA 0.110 56.221 56.400 -0.481 0.000 0.928 272 E CB 0.504 29.509 29.700 -1.159 0.000 0.937 272 E HN 0.841 nan 8.360 nan 0.000 0.446 273 C N 2.360 121.451 119.300 -0.348 0.000 2.403 273 C HA -0.185 4.275 4.460 -0.000 0.000 0.279 273 C C 2.258 177.155 174.990 -0.155 0.000 1.269 273 C CA 0.859 59.774 59.018 -0.173 0.000 1.774 273 C CB -1.694 26.011 27.740 -0.059 0.000 1.993 273 C HN 0.844 nan 8.230 nan 0.000 0.496 274 Y N -1.599 118.568 120.300 -0.221 0.000 2.578 274 Y HA 0.258 4.807 4.550 -0.000 0.000 0.297 274 Y C 1.888 177.638 175.900 -0.250 0.000 1.176 274 Y CA 0.119 58.071 58.100 -0.246 0.000 1.315 274 Y CB -1.308 36.971 38.460 -0.303 0.000 1.031 274 Y HN 0.353 nan 8.280 nan 0.000 0.524 275 Y N 0.203 120.346 120.300 -0.262 0.000 2.462 275 Y HA 0.007 4.557 4.550 -0.000 0.000 0.261 275 Y C 1.876 177.771 175.900 -0.008 0.000 1.146 275 Y CA -0.414 57.549 58.100 -0.227 0.000 1.283 275 Y CB 0.244 38.322 38.460 -0.636 0.000 1.090 275 Y HN 0.091 nan 8.280 nan 0.000 0.526 276 Q N 0.857 120.727 119.800 0.116 0.000 2.124 276 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 276 Q C 1.414 177.529 176.000 0.192 0.000 0.977 276 Q CA 1.845 57.736 55.803 0.146 0.000 0.850 276 Q CB -0.432 28.356 28.738 0.083 0.000 0.901 276 Q HN 0.709 nan 8.270 nan 0.000 0.429 277 D N 0.380 120.884 120.400 0.173 0.000 2.178 277 D HA -0.159 4.481 4.640 -0.000 0.000 0.202 277 D C 1.078 177.525 176.300 0.245 0.000 0.974 277 D CA 1.130 55.236 54.000 0.178 0.000 0.841 277 D CB -0.399 40.485 40.800 0.139 0.000 0.953 277 D HN 0.200 nan 8.370 nan 0.000 0.478 278 D N 0.299 120.889 120.400 0.317 0.000 2.183 278 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 278 D C 2.236 178.873 176.300 0.561 0.000 0.969 278 D CA 0.441 54.715 54.000 0.456 0.000 0.842 278 D CB 0.106 41.226 40.800 0.533 0.000 0.957 278 D HN 0.292 nan 8.370 nan 0.000 0.484 279 L N 0.600 122.108 121.223 0.474 0.000 2.217 279 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 279 L C 2.544 179.656 176.870 0.403 0.000 1.107 279 L CA 0.461 55.589 54.840 0.480 0.000 0.783 279 L CB -0.134 42.164 42.059 0.399 0.000 0.919 279 L HN -0.091 nan 8.230 nan 0.000 0.442 280 R N 0.214 120.890 120.500 0.292 0.000 2.075 280 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 280 R C 2.019 178.398 176.300 0.130 0.000 1.126 280 R CA 1.501 57.708 56.100 0.179 0.000 0.963 280 R CB -0.790 29.598 30.300 0.146 0.000 0.858 280 R HN 0.085 nan 8.270 nan 0.000 0.435 281 V N 0.831 120.869 119.914 0.207 0.000 2.295 281 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 281 V C 2.248 178.425 176.094 0.139 0.000 1.049 281 V CA 1.764 64.190 62.300 0.211 0.000 1.024 281 V CB -0.667 31.361 31.823 0.341 0.000 0.648 281 V HN 0.312 nan 8.190 nan 0.000 0.447 282 L N 1.215 122.505 121.223 0.112 0.000 2.079 282 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 282 L C 2.669 179.426 176.870 -0.187 0.000 1.081 282 L CA 2.519 57.240 54.840 -0.198 0.000 0.752 282 L CB -0.720 41.166 42.059 -0.288 0.000 0.896 282 L HN 0.541 nan 8.230 nan 0.000 0.433 283 S N -1.801 113.723 115.700 -0.293 0.000 2.447 283 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 283 S C 2.020 176.480 174.600 -0.233 0.000 1.006 283 S CA 0.902 58.740 58.200 -0.603 0.000 0.957 283 S CB -0.993 61.681 63.200 -0.877 0.000 0.773 283 S HN 0.656 nan 8.310 nan 0.000 0.507 284 S N 1.417 117.064 115.700 -0.088 0.000 2.515 284 S HA 0.180 4.650 4.470 -0.000 0.000 0.231 284 S C 0.605 175.259 174.600 0.091 0.000 0.987 284 S CA -0.132 58.064 58.200 -0.006 0.000 0.936 284 S CB -0.822 62.383 63.200 0.008 0.000 0.766 284 S HN 0.572 nan 8.310 nan 0.000 0.528 285 L N 2.765 124.042 121.223 0.090 0.000 2.259 285 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 285 L C 1.057 177.968 176.870 0.069 0.000 1.051 285 L CA -0.185 54.755 54.840 0.166 0.000 0.824 285 L CB 0.858 42.962 42.059 0.076 0.000 1.206 285 L HN 0.351 nan 8.230 nan 0.000 0.429 286 T N -1.717 112.814 114.554 -0.038 0.000 2.975 286 T HA 0.253 4.603 4.350 -0.000 0.000 0.261 286 T C 0.562 175.022 174.700 -0.401 0.000 0.984 286 T CA -0.225 61.750 62.100 -0.208 0.000 0.911 286 T CB 0.476 69.264 68.868 -0.133 0.000 1.127 286 T HN 0.368 nan 8.240 nan 0.000 0.514 287 K N 0.574 120.575 120.400 -0.664 0.000 2.395 287 K HA 0.471 4.791 4.320 -0.000 0.000 0.247 287 K C 0.452 176.845 176.600 -0.345 0.000 0.973 287 K CA -0.959 55.003 56.287 -0.541 0.000 0.828 287 K CB 2.506 34.620 32.500 -0.644 0.000 1.272 287 K HN -0.187 nan 8.250 nan 0.000 0.439 288 K N 2.042 122.282 120.400 -0.266 0.000 2.103 288 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 288 K C 1.494 178.050 176.600 -0.073 0.000 1.048 288 K CA 2.228 58.397 56.287 -0.195 0.000 0.930 288 K CB 0.181 32.484 32.500 -0.327 0.000 0.716 288 K HN 0.731 nan 8.250 nan 0.000 0.444 289 E N -0.503 119.661 120.200 -0.062 0.000 2.204 289 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 289 E C 0.275 176.968 176.600 0.154 0.000 0.989 289 E CA 0.506 56.931 56.400 0.040 0.000 0.824 289 E CB -0.336 29.389 29.700 0.042 0.000 0.756 289 E HN 0.473 nan 8.360 nan 0.000 0.477 293 G N 1.655 110.502 108.800 0.079 0.000 2.166 293 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 293 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 293 G C -0.124 174.811 174.900 0.058 0.000 0.986 293 G CA 0.557 45.693 45.100 0.060 0.000 0.683 293 G HN 0.504 nan 8.290 nan 0.000 0.527 294 N N 0.349 119.092 118.700 0.073 0.000 2.514 294 N HA 0.402 5.142 4.740 -0.000 0.000 0.277 294 N C 1.250 176.808 175.510 0.080 0.000 1.126 294 N CA -0.082 53.012 53.050 0.074 0.000 0.978 294 N CB 0.957 39.498 38.487 0.089 0.000 1.106 294 N HN 0.293 nan 8.380 nan 0.000 0.461 295 E N 0.414 120.656 120.200 0.070 0.000 2.230 295 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 295 E C 0.390 177.041 176.600 0.085 0.000 0.987 295 E CA 0.592 57.031 56.400 0.065 0.000 0.841 295 E CB -0.110 29.618 29.700 0.047 0.000 0.783 295 E HN 0.579 nan 8.360 nan 0.000 0.481 299 D N 0.737 121.116 120.400 -0.034 0.000 2.264 299 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 299 D C 1.477 177.593 176.300 -0.307 0.000 0.966 299 D CA 1.555 55.422 54.000 -0.222 0.000 0.864 299 D CB 0.087 40.678 40.800 -0.347 0.000 0.933 299 D HN 0.319 nan 8.370 nan 0.000 0.499 300 F N 0.353 120.388 119.950 0.142 0.000 2.678 300 F HA 0.170 4.697 4.527 -0.000 0.000 0.305 300 F C 0.725 176.692 175.800 0.278 0.000 1.090 300 F CA -0.693 57.458 58.000 0.253 0.000 1.272 300 F CB 0.232 39.374 39.000 0.236 0.000 1.060 300 F HN -0.254 nan 8.300 nan 0.000 0.576 301 R N 0.112 120.776 120.500 0.272 0.000 2.538 301 R HA 0.030 4.370 4.340 -0.000 0.000 0.282 301 R C 0.657 177.102 176.300 0.241 0.000 1.009 301 R CA 0.616 56.848 56.100 0.219 0.000 1.063 301 R CB 0.066 30.412 30.300 0.077 0.000 0.945 301 R HN 0.040 nan 8.270 nan 0.000 0.414 302 T N 1.844 116.603 114.554 0.341 0.000 2.803 302 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 302 T C 1.738 176.631 174.700 0.320 0.000 1.052 302 T CA 1.875 64.243 62.100 0.446 0.000 1.136 302 T CB -0.217 68.892 68.868 0.402 0.000 0.864 302 T HN 0.828 nan 8.240 nan 0.000 0.467 303 S N 1.901 117.693 115.700 0.154 0.000 2.547 303 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 303 S C 1.729 176.170 174.600 -0.264 0.000 0.980 303 S CA 0.678 58.909 58.200 0.052 0.000 0.941 303 S CB -0.431 62.799 63.200 0.050 0.000 0.763 303 S HN 0.790 nan 8.310 nan 0.000 0.532 304 K N 0.256 120.499 120.400 -0.261 0.000 2.393 304 K HA 0.201 4.521 4.320 -0.000 0.000 0.193 304 K C -0.543 175.791 176.600 -0.444 0.000 1.026 304 K CA -0.222 55.800 56.287 -0.441 0.000 1.064 304 K CB -0.153 32.067 32.500 -0.466 0.000 0.833 304 K HN 0.351 nan 8.250 nan 0.000 0.521 305 F N 2.344 122.313 119.950 0.031 0.000 2.335 305 F HA 0.235 4.762 4.527 -0.000 0.000 0.365 305 F C -0.201 175.706 175.800 0.178 0.000 1.122 305 F CA -1.179 56.902 58.000 0.135 0.000 1.151 305 F CB 1.192 40.314 39.000 0.203 0.000 1.282 305 F HN -0.301 nan 8.300 nan 0.000 0.513 306 V N 5.594 125.696 119.914 0.312 0.000 2.555 306 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 306 V C 0.135 176.438 176.094 0.350 0.000 1.044 306 V CA -0.381 62.151 62.300 0.386 0.000 1.026 306 V CB 0.968 32.970 31.823 0.298 0.000 0.981 306 V HN 0.518 nan 8.190 nan 0.000 0.480 307 L N 6.768 128.192 121.223 0.334 0.000 2.372 307 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 307 L C -0.172 176.840 176.870 0.236 0.000 0.989 307 L CA -0.519 54.475 54.840 0.256 0.000 0.841 307 L CB 1.599 43.792 42.059 0.222 0.000 1.225 307 L HN 0.565 nan 8.230 nan 0.000 0.414 308 R N 5.351 126.004 120.500 0.255 0.000 2.393 308 R HA 0.783 5.123 4.340 -0.000 0.000 0.315 308 R C -0.813 175.651 176.300 0.272 0.000 0.952 308 R CA -0.606 55.702 56.100 0.347 0.000 0.842 308 R CB 2.444 32.972 30.300 0.381 0.000 1.163 308 R HN 0.640 nan 8.270 nan 0.000 0.450 309 I N -1.857 118.864 120.570 0.252 0.000 3.095 309 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 309 I C 0.045 176.277 176.117 0.192 0.000 1.196 309 I CA -1.096 60.323 61.300 0.198 0.000 0.985 309 I CB 2.303 40.399 38.000 0.161 0.000 1.250 309 I HN 0.546 nan 8.210 nan 0.000 0.446 310 S N 2.054 117.862 115.700 0.180 0.000 2.614 310 S HA 0.343 4.813 4.470 -0.000 0.000 0.265 310 S C 0.938 175.620 174.600 0.136 0.000 1.303 310 S CA -0.320 57.978 58.200 0.163 0.000 1.000 310 S CB 1.633 64.934 63.200 0.169 0.000 0.935 310 S HN 0.928 nan 8.310 nan 0.000 0.551 311 R N 0.458 121.023 120.500 0.107 0.000 2.081 311 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 311 R C 1.167 177.544 176.300 0.129 0.000 1.131 311 R CA 1.976 58.138 56.100 0.104 0.000 0.960 311 R CB -0.602 29.737 30.300 0.066 0.000 0.856 311 R HN 0.775 nan 8.270 nan 0.000 0.436 312 D N -0.043 120.418 120.400 0.101 0.000 2.106 312 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 312 D C 1.973 178.235 176.300 -0.063 0.000 0.997 312 D CA 1.758 55.783 54.000 0.041 0.000 0.834 312 D CB -0.428 40.445 40.800 0.122 0.000 0.956 312 D HN 0.151 nan 8.370 nan 0.000 0.448 313 S N -0.187 115.507 115.700 -0.011 0.000 2.374 313 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 313 S C 1.872 176.500 174.600 0.047 0.000 1.037 313 S CA 1.022 59.203 58.200 -0.031 0.000 1.024 313 S CB -0.497 62.784 63.200 0.136 0.000 0.861 313 S HN 0.370 nan 8.310 nan 0.000 0.456 314 Y N 2.209 122.509 120.300 -0.000 0.000 2.181 314 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 314 Y C 2.338 178.229 175.900 -0.016 0.000 1.146 314 Y CA 1.659 59.764 58.100 0.008 0.000 1.164 314 Y CB -0.554 37.906 38.460 0.001 0.000 0.982 314 Y HN 0.272 nan 8.280 nan 0.000 0.515 315 Q N 0.016 119.770 119.800 -0.078 0.000 2.084 315 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 315 Q C 2.329 178.198 176.000 -0.220 0.000 0.978 315 Q CA 2.030 57.728 55.803 -0.175 0.000 0.844 315 Q CB -0.292 28.423 28.738 -0.039 0.000 0.898 315 Q HN 0.507 nan 8.270 nan 0.000 0.426 316 L N 0.083 121.227 121.223 -0.131 0.000 2.046 316 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 316 L C 2.359 179.178 176.870 -0.086 0.000 1.077 316 L CA 0.612 55.434 54.840 -0.030 0.000 0.747 316 L CB -0.409 41.677 42.059 0.045 0.000 0.896 316 L HN 0.260 nan 8.230 nan 0.000 0.432 317 L N 0.285 121.454 121.223 -0.090 0.000 1.994 317 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 317 L C 2.612 179.227 176.870 -0.425 0.000 1.071 317 L CA 1.894 56.601 54.840 -0.222 0.000 0.745 317 L CB -0.583 41.440 42.059 -0.061 0.000 0.892 317 L HN 0.139 nan 8.230 nan 0.000 0.431 318 K N -0.611 119.446 120.400 -0.572 0.000 2.074 318 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 318 K C 2.448 178.657 176.600 -0.651 0.000 1.048 318 K CA 1.909 57.752 56.287 -0.741 0.000 0.926 318 K CB -0.232 31.740 32.500 -0.880 0.000 0.713 318 K HN 0.322 nan 8.250 nan 0.000 0.444 319 R N -0.372 119.843 120.500 -0.475 0.000 2.073 319 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 319 R C 2.458 178.515 176.300 -0.405 0.000 1.134 319 R CA 2.048 57.921 56.100 -0.379 0.000 0.952 319 R CB -0.449 29.704 30.300 -0.246 0.000 0.850 319 R HN 0.415 nan 8.270 nan 0.000 0.433 320 H N 0.377 119.088 119.070 -0.598 0.000 2.319 320 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 320 H C 1.743 176.787 175.328 -0.474 0.000 1.092 320 H CA 2.178 57.827 56.048 -0.666 0.000 1.302 320 H CB -0.253 28.693 29.762 -1.360 0.000 1.373 320 H HN 0.222 nan 8.280 nan 0.000 0.497 321 L N -0.131 120.699 121.223 -0.654 0.000 2.376 321 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 321 L C 1.751 178.281 176.870 -0.567 0.000 1.133 321 L CA 0.889 55.380 54.840 -0.580 0.000 0.816 321 L CB -0.200 41.658 42.059 -0.334 0.000 0.933 321 L HN 0.440 nan 8.230 nan 0.000 0.449 322 Q N -0.371 119.069 119.800 -0.600 0.000 2.319 322 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 322 Q C 1.706 177.508 176.000 -0.331 0.000 0.896 322 Q CA 0.041 55.541 55.803 -0.506 0.000 0.942 322 Q CB 0.501 28.901 28.738 -0.564 0.000 1.083 322 Q HN 0.556 nan 8.270 nan 0.000 0.510 323 E N 0.897 120.901 120.200 -0.327 0.000 2.112 323 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 323 E C 0.058 176.568 176.600 -0.151 0.000 0.979 323 E CA 0.553 56.824 56.400 -0.215 0.000 0.814 323 E CB 0.223 29.805 29.700 -0.196 0.000 0.762 323 E HN -0.018 nan 8.360 nan 0.000 0.460 324 K N 1.655 121.960 120.400 -0.158 0.000 2.143 324 K HA 0.182 4.502 4.320 -0.000 0.000 0.272 324 K C -0.242 176.324 176.600 -0.056 0.000 1.001 324 K CA -0.666 55.587 56.287 -0.057 0.000 0.915 324 K CB 1.435 33.954 32.500 0.031 0.000 1.047 324 K HN 0.083 nan 8.250 nan 0.000 0.458 325 Q N 2.207 122.002 119.800 -0.008 0.000 2.352 325 Q HA 0.025 4.365 4.340 -0.000 0.000 0.260 325 Q C -0.109 175.909 176.000 0.030 0.000 0.976 325 Q CA 0.234 56.036 55.803 -0.002 0.000 0.881 325 Q CB 0.537 29.283 28.738 0.014 0.000 1.235 325 Q HN 0.615 nan 8.270 nan 0.000 0.419 326 N N 1.169 119.877 118.700 0.012 0.000 2.725 326 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 326 N C -0.358 175.097 175.510 -0.091 0.000 1.103 326 N CA 0.454 53.515 53.050 0.018 0.000 0.707 326 N CB -1.234 37.295 38.487 0.070 0.000 1.043 326 N HN 0.602 nan 8.380 nan 0.000 0.553 327 N N 1.469 120.040 118.700 -0.214 0.000 2.434 327 N HA -0.042 4.698 4.740 -0.000 0.000 0.268 327 N C 1.228 176.393 175.510 -0.574 0.000 1.256 327 N CA 0.401 53.057 53.050 -0.657 0.000 0.914 327 N CB 0.862 39.092 38.487 -0.428 0.000 1.088 327 N HN 0.280 nan 8.380 nan 0.000 0.478 328 Q N 4.692 123.952 119.800 -0.900 0.000 2.226 328 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 328 Q C 1.485 177.313 176.000 -0.286 0.000 0.975 328 Q CA 1.391 56.946 55.803 -0.413 0.000 0.866 328 Q CB -0.055 28.469 28.738 -0.357 0.000 0.915 328 Q HN 0.809 nan 8.270 nan 0.000 0.440 329 I N -0.758 119.625 120.570 -0.311 0.000 2.315 329 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 329 I C 2.107 178.218 176.117 -0.009 0.000 1.117 329 I CA 1.018 62.251 61.300 -0.111 0.000 1.404 329 I CB -0.540 37.432 38.000 -0.046 0.000 1.071 329 I HN 0.453 nan 8.210 nan 0.000 0.419 330 W N 2.581 123.749 121.300 -0.221 0.000 2.363 330 W HA -0.224 4.436 4.660 -0.000 0.000 0.296 330 W C 2.136 178.578 176.519 -0.129 0.000 1.212 330 W CA 1.160 58.403 57.345 -0.170 0.000 1.260 330 W CB -0.150 29.194 29.460 -0.193 0.000 1.131 330 W HN 0.202 nan 8.180 nan 0.000 0.530 331 N N 1.145 119.710 118.700 -0.225 0.000 2.084 331 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 331 N C 1.682 177.029 175.510 -0.273 0.000 1.030 331 N CA 2.226 55.095 53.050 -0.302 0.000 0.849 331 N CB -0.913 37.494 38.487 -0.132 0.000 1.012 331 N HN 0.295 nan 8.380 nan 0.000 0.423 332 I N 0.593 121.066 120.570 -0.161 0.000 2.226 332 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 332 I C 2.192 178.202 176.117 -0.179 0.000 1.100 332 I CA 0.640 61.861 61.300 -0.131 0.000 1.374 332 I CB -0.293 37.595 38.000 -0.186 0.000 1.057 332 I HN -0.111 nan 8.210 nan 0.000 0.413 333 V N 0.389 120.202 119.914 -0.168 0.000 2.287 333 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 333 V C 2.432 178.363 176.094 -0.271 0.000 1.053 333 V CA 1.968 64.186 62.300 -0.136 0.000 1.027 333 V CB -0.682 31.139 31.823 -0.003 0.000 0.646 333 V HN 0.490 nan 8.190 nan 0.000 0.447 334 Q N -0.993 118.501 119.800 -0.510 0.000 2.172 334 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 334 Q C 2.123 177.880 176.000 -0.405 0.000 0.964 334 Q CA 1.517 56.986 55.803 -0.557 0.000 0.855 334 Q CB 0.065 28.320 28.738 -0.806 0.000 0.918 334 Q HN 0.731 nan 8.270 nan 0.000 0.444 335 E N -1.565 118.368 120.200 -0.443 0.000 2.290 335 E HA 0.029 4.379 4.350 -0.000 0.000 0.199 335 E C 1.267 177.503 176.600 -0.606 0.000 0.912 335 E CA 0.307 56.355 56.400 -0.588 0.000 0.924 335 E CB 0.547 29.734 29.700 -0.854 0.000 0.901 335 E HN 0.354 nan 8.360 nan 0.000 0.487 336 H N -0.772 118.208 119.070 -0.149 0.000 3.205 336 H HA 0.197 4.753 4.556 -0.000 0.000 0.252 336 H C 0.186 175.499 175.328 -0.024 0.000 1.015 336 H CA -0.223 55.765 56.048 -0.100 0.000 1.192 336 H CB 0.798 30.440 29.762 -0.200 0.000 1.474 336 H HN 0.027 nan 8.280 nan 0.000 0.484 337 L N 1.615 122.866 121.223 0.046 0.000 2.380 337 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 337 L C -0.315 176.640 176.870 0.143 0.000 1.138 337 L CA -0.212 54.692 54.840 0.107 0.000 0.832 337 L CB 0.352 42.443 42.059 0.054 0.000 1.124 337 L HN 0.086 nan 8.230 nan 0.000 0.454 338 Y N 6.039 126.394 120.300 0.091 0.000 2.636 338 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 338 Y C -0.233 175.717 175.900 0.085 0.000 1.286 338 Y CA 0.138 58.288 58.100 0.083 0.000 1.688 338 Y CB 0.060 38.590 38.460 0.116 0.000 1.662 338 Y HN 0.443 nan 8.280 nan 0.000 0.465 339 I N 3.336 123.888 120.570 -0.031 0.000 2.545 339 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 339 I C -1.483 174.544 176.117 -0.150 0.000 1.040 339 I CA -0.597 60.694 61.300 -0.014 0.000 1.068 339 I CB 1.376 39.395 38.000 0.031 0.000 1.251 339 I HN 0.247 nan 8.210 nan 0.000 0.424 340 D N 7.299 127.607 120.400 -0.153 0.000 2.896 340 D HA 0.393 5.033 4.640 -0.000 0.000 0.241 340 D C -0.799 175.067 176.300 -0.724 0.000 1.188 340 D CA -0.175 53.577 54.000 -0.413 0.000 0.879 340 D CB 2.773 43.388 40.800 -0.309 0.000 1.553 340 D HN 0.158 nan 8.370 nan 0.000 0.515 341 I N 2.143 122.220 120.570 -0.821 0.000 2.472 341 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 341 I C -0.315 175.216 176.117 -0.977 0.000 1.016 341 I CA 0.022 60.919 61.300 -0.671 0.000 1.348 341 I CB 0.222 37.946 38.000 -0.461 0.000 1.417 341 I HN 0.203 nan 8.210 nan 0.000 0.521 342 F N 2.929 122.873 119.950 -0.010 0.000 2.626 342 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 342 F C -0.236 175.574 175.800 0.017 0.000 1.088 342 F CA -0.963 57.038 58.000 0.001 0.000 0.949 342 F CB 1.459 40.464 39.000 0.009 0.000 1.322 342 F HN 0.315 nan 8.300 nan 0.000 0.461 343 D N 0.000 120.528 120.400 0.214 0.000 6.856 343 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 343 D CA 0.000 54.077 54.000 0.128 0.000 0.868 343 D CB 0.000 40.851 40.800 0.085 0.000 0.688 343 D HN 0.000 nan 8.370 nan 0.000 0.683