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 3p5i_1_D 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 0.000 176.180 176.000 0.300 0.000 1.003 197 Q CA 0.000 56.003 55.803 0.333 0.000 1.022 197 Q CB 0.000 28.854 28.738 0.193 0.000 1.108 198 G N -0.340 108.611 108.800 0.252 0.000 2.148 198 G HA2 -0.178 3.778 3.960 -0.005 0.000 0.203 198 G HA3 -0.178 3.778 3.960 -0.005 0.000 0.203 198 G C -0.963 174.010 174.900 0.122 0.000 0.993 198 G CA -0.337 44.834 45.100 0.118 0.000 0.661 198 G HN 0.299 nan 8.290 nan 0.000 0.518 199 W N 1.421 122.883 121.300 0.271 0.000 2.238 199 W HA 0.636 5.292 4.660 -0.006 0.000 0.321 199 W C 0.761 177.557 176.519 0.462 0.000 1.293 199 W CA -0.296 57.267 57.345 0.362 0.000 1.204 199 W CB 0.715 30.282 29.460 0.179 0.000 1.167 199 W HN 0.009 nan 8.180 nan 0.000 0.553 200 K N 2.934 123.819 120.400 0.810 0.000 2.182 200 K HA 0.287 4.604 4.320 -0.005 0.000 0.262 200 K C -1.212 175.891 176.600 0.839 0.000 0.957 200 K CA -1.164 55.565 56.287 0.735 0.000 0.842 200 K CB 1.610 34.482 32.500 0.621 0.000 1.099 200 K HN 0.363 nan 8.250 nan 0.000 0.438 201 Y N 2.898 123.488 120.300 0.484 0.000 2.316 201 Y HA 0.387 4.935 4.550 -0.004 0.000 0.331 201 Y C -1.210 174.717 175.900 0.045 0.000 1.083 201 Y CA -0.637 57.533 58.100 0.116 0.000 1.206 201 Y CB 0.540 38.963 38.460 -0.062 0.000 1.195 201 Y HN 0.550 nan 8.280 nan 0.000 0.497 202 F N 6.380 125.804 119.950 -0.876 0.000 2.689 202 F HA 0.321 4.846 4.527 -0.005 0.000 0.332 202 F C -0.709 174.598 175.800 -0.823 0.000 1.209 202 F CA -1.351 56.105 58.000 -0.907 0.000 1.028 202 F CB 0.930 39.053 39.000 -1.461 0.000 1.291 202 F HN 0.623 nan 8.300 nan 0.000 0.500 203 K N 4.900 124.501 120.400 -1.333 0.000 3.451 203 K HA -0.192 4.125 4.320 -0.005 0.000 0.273 203 K C 0.858 177.080 176.600 -0.630 0.000 0.944 203 K CA 0.991 56.716 56.287 -0.937 0.000 0.734 203 K CB -1.626 30.249 32.500 -1.041 0.000 1.437 203 K HN 1.532 nan 8.250 nan 0.000 0.454 204 G N -0.364 108.007 108.800 -0.716 0.000 2.148 204 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.254 204 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.254 204 G C -0.160 174.577 174.900 -0.271 0.000 0.981 204 G CA 0.378 45.289 45.100 -0.316 0.000 0.670 204 G HN 0.511 nan 8.290 nan 0.000 0.528 205 N N -1.006 117.404 118.700 -0.484 0.000 2.321 205 N HA 0.715 5.452 4.740 -0.005 0.000 0.290 205 N C -1.318 173.957 175.510 -0.392 0.000 1.212 205 N CA -0.454 52.395 53.050 -0.335 0.000 0.767 205 N CB 1.430 39.718 38.487 -0.333 0.000 1.494 205 N HN -0.028 nan 8.380 nan 0.000 0.479 206 F N 0.954 120.874 119.950 -0.050 0.000 2.480 206 F HA 0.484 5.008 4.527 -0.006 0.000 0.329 206 F C -0.411 175.550 175.800 0.269 0.000 1.091 206 F CA -0.381 57.773 58.000 0.257 0.000 0.972 206 F CB 1.024 40.170 39.000 0.243 0.000 1.150 206 F HN 0.305 nan 8.300 nan 0.000 0.467 207 Y N 1.446 122.264 120.300 0.864 0.000 2.425 207 Y HA 0.396 4.943 4.550 -0.005 0.000 0.344 207 Y C -1.227 174.950 175.900 0.461 0.000 0.969 207 Y CA -1.161 57.327 58.100 0.645 0.000 1.052 207 Y CB 1.774 40.561 38.460 0.545 0.000 1.215 207 Y HN 0.480 nan 8.280 nan 0.000 0.451 208 Y N 3.647 123.914 120.300 -0.056 0.000 2.328 208 Y HA 0.525 5.072 4.550 -0.006 0.000 0.333 208 Y C -1.665 174.045 175.900 -0.317 0.000 0.958 208 Y CA -1.587 56.197 58.100 -0.527 0.000 1.167 208 Y CB 0.496 38.153 38.460 -1.338 0.000 1.151 208 Y HN 0.531 nan 8.280 nan 0.000 0.470 209 F N 5.108 124.694 119.950 -0.606 0.000 2.361 209 F HA 0.280 4.803 4.527 -0.007 0.000 0.364 209 F C 0.736 176.127 175.800 -0.681 0.000 1.120 209 F CA -0.730 56.956 58.000 -0.524 0.000 1.102 209 F CB 0.988 39.698 39.000 -0.483 0.000 1.183 209 F HN 0.538 nan 8.300 nan 0.000 0.476 210 S N 3.860 119.228 115.700 -0.553 0.000 2.584 210 S HA 0.248 4.714 4.470 -0.005 0.000 0.270 210 S C 0.562 174.951 174.600 -0.351 0.000 1.346 210 S CA -0.536 57.232 58.200 -0.719 0.000 1.018 210 S CB 0.900 63.212 63.200 -1.481 0.000 0.899 210 S HN 0.732 nan 8.310 nan 0.000 0.542 211 L N 0.885 121.933 121.223 -0.291 0.000 2.638 211 L HA 0.448 4.784 4.340 -0.005 0.000 0.232 211 L C -0.123 176.675 176.870 -0.120 0.000 1.099 211 L CA 0.122 54.867 54.840 -0.157 0.000 0.883 211 L CB -0.024 41.970 42.059 -0.109 0.000 1.136 211 L HN 0.599 nan 8.230 nan 0.000 0.492 212 I N 0.492 120.979 120.570 -0.138 0.000 2.474 212 I HA 0.345 4.512 4.170 -0.005 0.000 0.294 212 I C -2.441 173.695 176.117 0.031 0.000 1.005 212 I CA -2.060 59.214 61.300 -0.044 0.000 1.113 212 I CB 2.112 40.109 38.000 -0.006 0.000 1.289 212 I HN -0.268 nan 8.210 nan 0.000 0.436 213 P HA 0.409 nan 4.420 nan 0.000 0.284 213 P C -1.283 176.134 177.300 0.196 0.000 1.253 213 P CA -0.576 62.606 63.100 0.136 0.000 0.800 213 P CB 0.872 32.587 31.700 0.024 0.000 0.961 214 K N -0.041 120.544 120.400 0.308 0.000 2.495 214 K HA 0.491 4.808 4.320 -0.005 0.000 0.268 214 K C -0.143 176.667 176.600 0.350 0.000 1.008 214 K CA -0.809 55.605 56.287 0.212 0.000 0.882 214 K CB 1.492 34.007 32.500 0.024 0.000 1.443 214 K HN 0.421 nan 8.250 nan 0.000 0.447 215 T N -2.428 112.270 114.554 0.239 0.000 2.802 215 T HA -0.008 4.338 4.350 -0.005 0.000 0.305 215 T C 0.934 175.674 174.700 0.067 0.000 1.053 215 T CA -0.291 61.990 62.100 0.301 0.000 1.058 215 T CB 0.446 69.432 68.868 0.196 0.000 0.988 215 T HN 0.779 nan 8.240 nan 0.000 0.539 216 W N 0.646 121.664 121.300 -0.470 0.000 2.335 216 W HA -0.190 4.467 4.660 -0.004 0.000 0.311 216 W C 2.100 178.406 176.519 -0.355 0.000 1.213 216 W CA 1.353 58.132 57.345 -0.943 0.000 1.274 216 W CB -0.500 28.216 29.460 -1.240 0.000 1.148 216 W HN 0.846 nan 8.180 nan 0.000 0.498 217 Y N 0.587 120.880 120.300 -0.011 0.000 2.220 217 Y HA -0.132 4.414 4.550 -0.006 0.000 0.291 217 Y C 2.652 178.440 175.900 -0.187 0.000 1.129 217 Y CA 2.266 60.327 58.100 -0.066 0.000 1.161 217 Y CB -0.838 37.693 38.460 0.118 0.000 0.997 217 Y HN -0.184 nan 8.280 nan 0.000 0.522 218 S N 0.247 115.844 115.700 -0.171 0.000 2.399 218 S HA -0.208 4.259 4.470 -0.005 0.000 0.231 218 S C 2.247 176.609 174.600 -0.398 0.000 1.022 218 S CA 0.943 59.002 58.200 -0.235 0.000 0.983 218 S CB -0.724 62.438 63.200 -0.063 0.000 0.803 218 S HN 0.616 nan 8.310 nan 0.000 0.480 219 A N 1.666 124.151 122.820 -0.559 0.000 1.858 219 A HA -0.174 4.142 4.320 -0.005 0.000 0.216 219 A C 2.049 179.174 177.584 -0.764 0.000 1.190 219 A CA 1.999 53.420 52.037 -1.026 0.000 0.617 219 A CB -0.795 17.627 19.000 -0.964 0.000 0.827 219 A HN 0.480 nan 8.150 nan 0.000 0.443 220 E N 0.159 119.906 120.200 -0.755 0.000 2.058 220 E HA -0.246 4.101 4.350 -0.005 0.000 0.194 220 E C 2.107 178.434 176.600 -0.456 0.000 0.997 220 E CA 2.109 58.139 56.400 -0.617 0.000 0.801 220 E CB -0.429 28.796 29.700 -0.792 0.000 0.746 220 E HN 0.710 nan 8.360 nan 0.000 0.450 221 Q N -1.003 118.456 119.800 -0.569 0.000 2.084 221 Q HA -0.157 4.180 4.340 -0.005 0.000 0.202 221 Q C 2.117 177.985 176.000 -0.220 0.000 0.978 221 Q CA 1.489 57.051 55.803 -0.402 0.000 0.844 221 Q CB -0.338 28.145 28.738 -0.425 0.000 0.898 221 Q HN 0.408 nan 8.270 nan 0.000 0.426 222 F N 0.560 120.309 119.950 -0.334 0.000 2.126 222 F HA -0.300 4.224 4.527 -0.005 0.000 0.299 222 F C 2.185 177.902 175.800 -0.139 0.000 1.096 222 F CA 1.330 59.207 58.000 -0.205 0.000 1.255 222 F CB -0.229 38.646 39.000 -0.207 0.000 0.997 222 F HN 0.088 nan 8.300 nan 0.000 0.479 223 c N -0.490 118.149 118.600 0.065 0.000 2.432 223 c HA -0.146 4.420 4.570 -0.005 0.000 0.277 223 c C 2.804 176.810 174.090 -0.141 0.000 1.249 223 c CA 0.988 57.347 56.329 0.050 0.000 1.725 223 c CB -1.221 41.334 42.510 0.074 0.000 2.028 223 c HN 0.422 nan 8.230 nan 0.000 0.477 224 V N 2.110 121.892 119.914 -0.219 0.000 2.332 224 V HA -0.214 3.902 4.120 -0.005 0.000 0.248 224 V C 2.669 178.627 176.094 -0.227 0.000 1.055 224 V CA 2.533 64.675 62.300 -0.263 0.000 1.038 224 V CB -0.970 30.724 31.823 -0.217 0.000 0.651 224 V HN 0.785 nan 8.190 nan 0.000 0.450 225 S N 0.470 116.024 115.700 -0.243 0.000 2.442 225 S HA -0.157 4.310 4.470 -0.005 0.000 0.236 225 S C 1.559 176.001 174.600 -0.263 0.000 1.007 225 S CA 0.852 58.901 58.200 -0.252 0.000 0.965 225 S CB -0.263 62.755 63.200 -0.304 0.000 0.773 225 S HN 0.556 nan 8.310 nan 0.000 0.504 226 R N 1.377 121.715 120.500 -0.269 0.000 2.609 226 R HA 0.304 4.640 4.340 -0.005 0.000 0.326 226 R C 0.067 176.266 176.300 -0.168 0.000 1.090 226 R CA 0.067 56.056 56.100 -0.185 0.000 1.072 226 R CB -1.326 28.923 30.300 -0.085 0.000 1.330 226 R HN 0.460 nan 8.270 nan 0.000 0.572 227 N N 1.091 119.674 118.700 -0.196 0.000 2.740 227 N HA -0.190 4.547 4.740 -0.005 0.000 0.248 227 N C -0.950 174.426 175.510 -0.222 0.000 1.062 227 N CA 0.965 53.889 53.050 -0.210 0.000 0.704 227 N CB -0.769 37.595 38.487 -0.206 0.000 0.968 227 N HN 0.546 nan 8.380 nan 0.000 0.547 228 S N -1.918 113.646 115.700 -0.226 0.000 2.840 228 S HA 0.723 5.190 4.470 -0.005 0.000 0.307 228 S C -0.892 173.490 174.600 -0.362 0.000 1.180 228 S CA -0.907 57.196 58.200 -0.162 0.000 0.846 228 S CB 2.527 65.793 63.200 0.111 0.000 1.233 228 S HN 0.207 nan 8.310 nan 0.000 0.548 229 H N -0.580 118.522 119.070 0.053 0.000 2.928 229 H HA 0.472 5.025 4.556 -0.005 0.000 0.371 229 H C -0.691 174.671 175.328 0.058 0.000 1.186 229 H CA -0.699 55.365 56.048 0.028 0.000 1.134 229 H CB 1.348 31.130 29.762 0.034 0.000 1.824 229 H HN 0.545 nan 8.280 nan 0.000 0.554 230 L N 1.310 122.618 121.223 0.142 0.000 2.543 230 L HA -0.059 4.278 4.340 -0.005 0.000 0.285 230 L C 1.268 178.248 176.870 0.184 0.000 1.236 230 L CA 0.678 55.593 54.840 0.125 0.000 0.871 230 L CB 0.163 42.205 42.059 -0.028 0.000 1.121 230 L HN 0.509 nan 8.230 nan 0.000 0.501 231 T N 2.237 116.893 114.554 0.170 0.000 2.919 231 T HA 0.193 4.539 4.350 -0.005 0.000 0.302 231 T C 0.392 175.095 174.700 0.004 0.000 1.031 231 T CA -0.660 61.508 62.100 0.112 0.000 1.127 231 T CB 0.433 69.406 68.868 0.175 0.000 0.952 231 T HN 0.751 nan 8.240 nan 0.000 0.540 232 S N 3.011 118.569 115.700 -0.237 0.000 2.681 232 S HA 0.693 5.160 4.470 -0.005 0.000 0.270 232 S C -0.588 173.563 174.600 -0.749 0.000 1.209 232 S CA -0.827 56.779 58.200 -0.989 0.000 0.988 232 S CB 1.308 63.858 63.200 -1.084 0.000 1.006 232 S HN 0.569 nan 8.310 nan 0.000 0.558 233 V N 1.369 120.663 119.914 -1.032 0.000 2.488 233 V HA 0.473 4.590 4.120 -0.005 0.000 0.293 233 V C 0.499 176.559 176.094 -0.057 0.000 1.027 233 V CA -0.148 62.008 62.300 -0.240 0.000 0.862 233 V CB 1.314 33.218 31.823 0.135 0.000 1.008 233 V HN 1.197 nan 8.190 nan 0.000 0.428 234 T N -0.960 113.586 114.554 -0.013 0.000 3.043 234 T HA 0.336 4.683 4.350 -0.005 0.000 0.272 234 T C 0.388 175.186 174.700 0.162 0.000 0.990 234 T CA 0.390 62.544 62.100 0.090 0.000 0.897 234 T CB 0.328 69.199 68.868 0.004 0.000 1.111 234 T HN 0.834 nan 8.240 nan 0.000 0.529 235 S N -0.465 115.326 115.700 0.153 0.000 2.596 235 S HA 0.468 4.935 4.470 -0.005 0.000 0.270 235 S C 0.575 175.282 174.600 0.179 0.000 1.155 235 S CA -0.576 57.740 58.200 0.194 0.000 0.827 235 S CB 2.002 65.283 63.200 0.136 0.000 1.130 235 S HN 0.128 nan 8.310 nan 0.000 0.467 236 E N 1.110 121.475 120.200 0.274 0.000 2.110 236 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 236 E C 1.810 178.468 176.600 0.098 0.000 0.988 236 E CA 1.882 58.427 56.400 0.242 0.000 0.804 236 E CB -0.273 29.577 29.700 0.251 0.000 0.745 236 E HN 0.764 nan 8.360 nan 0.000 0.458 237 S N 0.042 115.816 115.700 0.123 0.000 2.402 237 S HA -0.199 4.268 4.470 -0.005 0.000 0.229 237 S C 2.004 176.656 174.600 0.086 0.000 1.021 237 S CA 1.267 59.554 58.200 0.145 0.000 0.974 237 S CB -0.169 63.177 63.200 0.242 0.000 0.800 237 S HN 0.397 nan 8.310 nan 0.000 0.484 238 E N 0.946 121.211 120.200 0.107 0.000 2.072 238 E HA -0.211 4.136 4.350 -0.005 0.000 0.190 238 E C 2.280 178.790 176.600 -0.150 0.000 0.982 238 E CA 1.083 57.477 56.400 -0.010 0.000 0.803 238 E CB -0.240 29.532 29.700 0.120 0.000 0.755 238 E HN 0.618 nan 8.360 nan 0.000 0.453 239 Q N 1.174 120.869 119.800 -0.176 0.000 2.096 239 Q HA -0.241 4.096 4.340 -0.005 0.000 0.204 239 Q C 1.891 177.818 176.000 -0.121 0.000 0.982 239 Q CA 2.190 57.865 55.803 -0.213 0.000 0.850 239 Q CB -0.131 28.272 28.738 -0.558 0.000 0.901 239 Q HN 0.351 nan 8.270 nan 0.000 0.422 240 E N -1.055 119.041 120.200 -0.172 0.000 2.038 240 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 240 E C 1.730 177.950 176.600 -0.635 0.000 1.000 240 E CA 1.258 57.394 56.400 -0.439 0.000 0.803 240 E CB -0.378 29.196 29.700 -0.210 0.000 0.750 240 E HN 0.484 nan 8.360 nan 0.000 0.448 241 F N 1.276 120.824 119.950 -0.669 0.000 2.120 241 F HA -0.234 4.290 4.527 -0.006 0.000 0.300 241 F C 1.853 177.296 175.800 -0.594 0.000 1.095 241 F CA 1.551 59.068 58.000 -0.804 0.000 1.249 241 F CB -0.215 37.873 39.000 -1.519 0.000 0.995 241 F HN 0.020 nan 8.300 nan 0.000 0.480 242 L N -0.705 120.213 121.223 -0.507 0.000 2.044 242 L HA -0.207 4.129 4.340 -0.005 0.000 0.205 242 L C 2.609 179.342 176.870 -0.230 0.000 1.075 242 L CA 1.587 56.221 54.840 -0.344 0.000 0.747 242 L CB -1.240 40.747 42.059 -0.120 0.000 0.903 242 L HN 0.415 nan 8.230 nan 0.000 0.435 243 Y N 0.280 120.472 120.300 -0.180 0.000 2.263 243 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 243 Y C 2.270 178.068 175.900 -0.171 0.000 1.130 243 Y CA 0.643 58.672 58.100 -0.117 0.000 1.179 243 Y CB -0.812 37.605 38.460 -0.071 0.000 0.998 243 Y HN -0.067 nan 8.280 nan 0.000 0.532 244 K N 0.200 120.191 120.400 -0.682 0.000 2.026 244 K HA -0.116 4.201 4.320 -0.005 0.000 0.208 244 K C 2.014 178.365 176.600 -0.415 0.000 1.048 244 K CA 2.130 58.124 56.287 -0.488 0.000 0.929 244 K CB -0.431 31.715 32.500 -0.589 0.000 0.713 244 K HN 0.366 nan 8.250 nan 0.000 0.439 245 T N 1.032 115.201 114.554 -0.643 0.000 2.867 245 T HA -0.096 4.251 4.350 -0.005 0.000 0.268 245 T C 1.960 176.264 174.700 -0.659 0.000 1.057 245 T CA 1.184 62.790 62.100 -0.823 0.000 1.136 245 T CB -0.192 67.809 68.868 -1.444 0.000 0.874 245 T HN 0.311 nan 8.240 nan 0.000 0.466 246 A N 0.981 123.585 122.820 -0.360 0.000 2.019 246 A HA 0.322 4.639 4.320 -0.005 0.000 0.219 246 A C 2.035 179.652 177.584 0.056 0.000 1.164 246 A CA 1.220 53.225 52.037 -0.053 0.000 0.644 246 A CB -1.274 17.820 19.000 0.156 0.000 0.805 246 A HN 0.814 nan 8.150 nan 0.000 0.449 247 G N -1.777 107.005 108.800 -0.029 0.000 2.366 247 G HA2 0.137 4.094 3.960 -0.005 0.000 0.299 247 G HA3 0.137 4.094 3.960 -0.005 0.000 0.299 247 G C 1.466 176.388 174.900 0.037 0.000 1.020 247 G CA 0.991 46.084 45.100 -0.012 0.000 1.026 247 G HN 2.102 nan 8.290 nan 0.000 0.512 248 G N -2.018 106.824 108.800 0.071 0.000 2.179 248 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.260 248 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.260 248 G C 0.546 175.475 174.900 0.049 0.000 0.977 248 G CA 0.627 45.757 45.100 0.051 0.000 0.641 248 G HN 1.272 nan 8.290 nan 0.000 0.533 249 L N 0.606 121.884 121.223 0.091 0.000 2.399 249 L HA 0.555 4.892 4.340 -0.005 0.000 0.266 249 L C 1.045 177.903 176.870 -0.020 0.000 1.114 249 L CA -0.944 53.897 54.840 0.000 0.000 0.804 249 L CB 1.083 43.102 42.059 -0.066 0.000 1.146 249 L HN 0.041 nan 8.230 nan 0.000 0.451 250 I N 1.709 122.172 120.570 -0.179 0.000 2.371 250 I HA 0.188 4.355 4.170 -0.005 0.000 0.290 250 I C -0.999 174.877 176.117 -0.403 0.000 1.028 250 I CA -0.105 61.057 61.300 -0.229 0.000 1.345 250 I CB 0.410 38.228 38.000 -0.305 0.000 1.407 250 I HN 0.356 nan 8.210 nan 0.000 0.501 251 Y N 4.012 124.224 120.300 -0.147 0.000 2.391 251 Y HA 0.290 4.835 4.550 -0.007 0.000 0.341 251 Y C -0.398 175.495 175.900 -0.012 0.000 0.965 251 Y CA -0.729 57.343 58.100 -0.046 0.000 1.067 251 Y CB 1.341 39.811 38.460 0.016 0.000 1.199 251 Y HN 0.497 nan 8.280 nan 0.000 0.450 252 W N 5.779 127.228 121.300 0.249 0.000 2.223 252 W HA 0.367 5.022 4.660 -0.007 0.000 0.334 252 W C 0.269 176.932 176.519 0.241 0.000 1.334 252 W CA -0.236 57.268 57.345 0.265 0.000 1.246 252 W CB 0.437 30.103 29.460 0.344 0.000 1.184 252 W HN 0.384 nan 8.180 nan 0.000 0.563 253 I N -0.374 120.522 120.570 0.544 0.000 3.436 253 I HA 0.748 4.915 4.170 -0.005 0.000 0.300 253 I C 1.073 177.500 176.117 0.516 0.000 1.131 253 I CA -1.256 60.267 61.300 0.372 0.000 1.001 253 I CB 1.243 39.362 38.000 0.198 0.000 1.305 253 I HN 0.474 nan 8.210 nan 0.000 0.494 254 G N 1.709 110.812 108.800 0.506 0.000 3.210 254 G HA2 0.248 4.205 3.960 -0.005 0.000 0.220 254 G HA3 0.248 4.205 3.960 -0.005 0.000 0.220 254 G C 0.353 175.702 174.900 0.747 0.000 1.200 254 G CA -0.223 45.260 45.100 0.638 0.000 0.834 254 G HN 0.372 nan 8.290 nan 0.000 0.524 255 L N 1.085 122.587 121.223 0.465 0.000 2.410 255 L HA 0.439 4.776 4.340 -0.005 0.000 0.273 255 L C 0.359 177.296 176.870 0.112 0.000 1.144 255 L CA 0.211 55.055 54.840 0.007 0.000 0.863 255 L CB 1.374 43.229 42.059 -0.339 0.000 1.140 255 L HN 0.049 nan 8.230 nan 0.000 0.463 256 T N 3.205 117.784 114.554 0.041 0.000 2.957 256 T HA 0.254 4.601 4.350 -0.005 0.000 0.336 256 T C -0.879 173.583 174.700 -0.397 0.000 1.462 256 T CA -0.849 61.087 62.100 -0.273 0.000 1.073 256 T CB 1.234 69.630 68.868 -0.786 0.000 1.319 256 T HN 0.443 nan 8.240 nan 0.000 0.485 257 K N 1.708 121.670 120.400 -0.731 0.000 2.326 257 K HA 0.686 5.002 4.320 -0.005 0.000 0.275 257 K C -0.421 175.898 176.600 -0.468 0.000 1.018 257 K CA -0.370 55.444 56.287 -0.788 0.000 0.962 257 K CB 1.028 32.996 32.500 -0.887 0.000 0.953 257 K HN 0.668 nan 8.250 nan 0.000 0.475 258 A N 1.534 124.131 122.820 -0.372 0.000 2.574 258 A HA 0.780 5.097 4.320 -0.005 0.000 0.297 258 A C -0.457 177.008 177.584 -0.197 0.000 1.062 258 A CA -0.087 51.807 52.037 -0.237 0.000 0.686 258 A CB 1.684 20.594 19.000 -0.149 0.000 1.285 258 A HN 0.839 nan 8.150 nan 0.000 0.403 259 G N 0.231 108.938 108.800 -0.154 0.000 2.661 259 G HA2 0.149 4.106 3.960 -0.005 0.000 0.685 259 G HA3 0.149 4.106 3.960 -0.005 0.000 0.685 259 G C 0.596 175.415 174.900 -0.135 0.000 1.298 259 G CA -0.059 44.969 45.100 -0.119 0.000 0.855 259 G HN 0.996 nan 8.290 nan 0.000 0.560 260 M N 0.154 119.694 119.600 -0.101 0.000 2.106 260 M HA -0.074 4.403 4.480 -0.005 0.000 0.259 260 M C 2.177 178.407 176.300 -0.116 0.000 1.068 260 M CA 2.411 57.653 55.300 -0.098 0.000 1.100 260 M CB -1.076 31.483 32.600 -0.068 0.000 1.351 260 M HN 0.750 nan 8.290 nan 0.000 0.404 261 E N -1.044 119.087 120.200 -0.115 0.000 2.479 261 E HA 0.252 4.598 4.350 -0.005 0.000 0.193 261 E C 0.870 177.363 176.600 -0.178 0.000 1.049 261 E CA 0.265 56.594 56.400 -0.119 0.000 0.870 261 E CB 0.016 29.669 29.700 -0.079 0.000 0.944 261 E HN 0.645 nan 8.360 nan 0.000 0.492 262 G N 2.606 111.262 108.800 -0.239 0.000 2.273 262 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.280 262 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.280 262 G C -0.442 174.198 174.900 -0.434 0.000 1.047 262 G CA 0.177 45.056 45.100 -0.369 0.000 0.869 262 G HN 0.197 nan 8.290 nan 0.000 0.502 263 D N -0.767 119.454 120.400 -0.299 0.000 2.399 263 D HA 0.269 4.906 4.640 -0.005 0.000 0.241 263 D C 0.959 177.009 176.300 -0.416 0.000 1.133 263 D CA 0.020 53.870 54.000 -0.251 0.000 0.890 263 D CB 0.450 41.204 40.800 -0.076 0.000 1.201 263 D HN 0.337 nan 8.370 nan 0.000 0.432 264 W N 1.027 122.098 121.300 -0.382 0.000 2.170 264 W HA 0.212 4.869 4.660 -0.005 0.000 0.336 264 W C 0.986 176.976 176.519 -0.881 0.000 1.283 264 W CA -0.062 56.851 57.345 -0.719 0.000 1.224 264 W CB 0.494 29.348 29.460 -1.009 0.000 1.132 264 W HN 0.214 nan 8.180 nan 0.000 0.571 265 S N 0.993 116.401 115.700 -0.486 0.000 2.638 265 S HA 0.630 5.097 4.470 -0.005 0.000 0.274 265 S C -1.676 172.763 174.600 -0.269 0.000 1.157 265 S CA -1.304 56.732 58.200 -0.275 0.000 0.826 265 S CB 1.098 64.249 63.200 -0.083 0.000 1.139 265 S HN 0.451 nan 8.310 nan 0.000 0.474 266 W N 0.677 122.107 121.300 0.216 0.000 2.478 266 W HA 0.576 5.233 4.660 -0.005 0.000 0.318 266 W C 1.300 177.911 176.519 0.153 0.000 1.062 266 W CA -0.863 56.607 57.345 0.207 0.000 1.210 266 W CB 1.773 31.361 29.460 0.214 0.000 1.325 266 W HN 0.603 nan 8.180 nan 0.000 0.496 267 V N 3.059 123.253 119.914 0.466 0.000 2.594 267 V HA -0.259 3.857 4.120 -0.005 0.000 0.253 267 V C 1.648 177.758 176.094 0.026 0.000 1.069 267 V CA 2.573 65.055 62.300 0.304 0.000 1.082 267 V CB -0.386 31.687 31.823 0.417 0.000 0.680 267 V HN 0.716 nan 8.190 nan 0.000 0.469 268 D N -1.833 118.567 120.400 0.001 0.000 2.349 268 D HA -0.041 4.596 4.640 -0.005 0.000 0.224 268 D C 0.778 177.026 176.300 -0.086 0.000 1.029 268 D CA 0.780 54.609 54.000 -0.285 0.000 0.879 268 D CB -0.219 40.502 40.800 -0.132 0.000 0.906 268 D HN 0.522 nan 8.370 nan 0.000 0.528 269 D N -1.335 119.109 120.400 0.074 0.000 2.911 269 D HA -0.147 4.490 4.640 -0.005 0.000 0.199 269 D C -0.548 175.855 176.300 0.173 0.000 1.041 269 D CA 1.073 55.144 54.000 0.118 0.000 1.013 269 D CB -2.186 38.645 40.800 0.052 0.000 1.093 269 D HN 0.284 nan 8.370 nan 0.000 0.431 270 T N 2.655 117.328 114.554 0.198 0.000 2.822 270 T HA 0.201 4.548 4.350 -0.005 0.000 0.288 270 T C -2.241 172.703 174.700 0.407 0.000 0.991 270 T CA -0.380 61.852 62.100 0.220 0.000 1.176 270 T CB 0.809 69.720 68.868 0.072 0.000 0.951 270 T HN -0.029 nan 8.240 nan 0.000 0.526 271 P HA 0.050 nan 4.420 nan 0.000 0.262 271 P C -0.538 177.052 177.300 0.482 0.000 1.182 271 P CA -0.183 63.112 63.100 0.325 0.000 0.761 271 P CB 0.206 32.033 31.700 0.210 0.000 0.795 272 F N 3.841 123.979 119.950 0.312 0.000 2.424 272 F HA 0.274 4.794 4.527 -0.011 0.000 0.356 272 F C 0.573 176.536 175.800 0.271 0.000 1.110 272 F CA -0.408 57.771 58.000 0.299 0.000 1.161 272 F CB 0.384 39.410 39.000 0.044 0.000 1.115 272 F HN 0.165 nan 8.300 nan 0.000 0.507 273 N N 6.493 125.041 118.700 -0.252 0.000 2.589 273 N HA 0.074 4.811 4.740 -0.005 0.000 0.232 273 N C 0.780 176.118 175.510 -0.287 0.000 1.015 273 N CA -0.042 52.931 53.050 -0.130 0.000 0.931 273 N CB 1.008 39.484 38.487 -0.018 0.000 1.150 273 N HN 0.876 nan 8.380 nan 0.000 0.512 274 K N 2.543 122.939 120.400 -0.006 0.000 2.057 274 K HA -0.063 4.254 4.320 -0.005 0.000 0.207 274 K C 1.262 177.924 176.600 0.103 0.000 1.049 274 K CA 1.143 57.543 56.287 0.189 0.000 0.931 274 K CB 0.198 32.902 32.500 0.340 0.000 0.714 274 K HN 0.278 nan 8.250 nan 0.000 0.440 275 V N 1.585 121.531 119.914 0.054 0.000 2.255 275 V HA -0.255 3.861 4.120 -0.005 0.000 0.247 275 V C 2.359 178.428 176.094 -0.042 0.000 1.051 275 V CA 1.749 64.060 62.300 0.019 0.000 1.018 275 V CB -0.456 31.376 31.823 0.015 0.000 0.641 275 V HN 0.438 nan 8.190 nan 0.000 0.445 276 Q N -0.490 119.272 119.800 -0.063 0.000 2.369 276 Q HA -0.022 4.314 4.340 -0.005 0.000 0.206 276 Q C 2.292 178.140 176.000 -0.253 0.000 0.963 276 Q CA 1.084 56.814 55.803 -0.122 0.000 0.894 276 Q CB -0.140 28.574 28.738 -0.040 0.000 0.965 276 Q HN 0.602 nan 8.270 nan 0.000 0.475 277 S N 0.420 116.026 115.700 -0.156 0.000 2.524 277 S HA 0.134 4.601 4.470 -0.005 0.000 0.216 277 S C 1.861 176.346 174.600 -0.191 0.000 0.987 277 S CA 0.426 58.551 58.200 -0.126 0.000 0.909 277 S CB 0.216 63.502 63.200 0.144 0.000 0.781 277 S HN 0.432 nan 8.310 nan 0.000 0.521 278 A N 2.972 125.758 122.820 -0.056 0.000 1.948 278 A HA -0.207 4.110 4.320 -0.005 0.000 0.220 278 A C 2.048 179.607 177.584 -0.042 0.000 1.177 278 A CA 1.582 53.673 52.037 0.091 0.000 0.636 278 A CB -0.543 18.476 19.000 0.032 0.000 0.815 278 A HN 0.659 nan 8.150 nan 0.000 0.449 279 R N -2.131 118.160 120.500 -0.349 0.000 2.323 279 R HA 0.097 4.434 4.340 -0.005 0.000 0.198 279 R C 0.584 176.656 176.300 -0.379 0.000 0.988 279 R CA 0.781 56.666 56.100 -0.357 0.000 1.041 279 R CB -0.328 29.724 30.300 -0.414 0.000 0.926 279 R HN 0.379 nan 8.270 nan 0.000 0.476 280 F N -0.346 119.307 119.950 -0.496 0.000 2.746 280 F HA 0.286 4.811 4.527 -0.005 0.000 0.297 280 F C 0.245 175.411 175.800 -1.056 0.000 1.113 280 F CA -1.483 55.906 58.000 -1.018 0.000 1.367 280 F CB -0.250 37.609 39.000 -1.900 0.000 1.111 280 F HN -0.061 nan 8.300 nan 0.000 0.590 281 W N 0.922 122.020 121.300 -0.337 0.000 2.251 281 W HA 0.422 5.081 4.660 -0.002 0.000 0.329 281 W C 0.330 176.808 176.519 -0.069 0.000 1.234 281 W CA -0.751 56.541 57.345 -0.089 0.000 1.228 281 W CB 0.274 29.732 29.460 -0.004 0.000 1.135 281 W HN -0.297 nan 8.180 nan 0.000 0.576 282 I N 4.932 125.648 120.570 0.243 0.000 2.752 282 I HA -0.052 4.115 4.170 -0.005 0.000 0.289 282 I C -1.675 174.521 176.117 0.131 0.000 1.197 282 I CA -1.433 59.947 61.300 0.134 0.000 1.432 282 I CB 0.113 38.187 38.000 0.123 0.000 1.359 282 I HN -0.008 nan 8.210 nan 0.000 0.571 283 P HA -0.025 nan 4.420 nan 0.000 0.260 283 P C 0.735 178.057 177.300 0.037 0.000 1.172 283 P CA 0.902 64.028 63.100 0.043 0.000 0.760 283 P CB 0.466 32.177 31.700 0.018 0.000 0.773 284 G N 1.798 110.609 108.800 0.018 0.000 2.234 284 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.235 284 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.235 284 G C 0.077 174.970 174.900 -0.011 0.000 0.997 284 G CA -0.349 44.752 45.100 0.001 0.000 0.623 284 G HN 0.515 nan 8.290 nan 0.000 0.514 285 E N 1.690 121.900 120.200 0.017 0.000 2.248 285 E HA 0.484 4.830 4.350 -0.005 0.000 0.272 285 E C -2.462 173.947 176.600 -0.319 0.000 1.008 285 E CA -1.834 54.557 56.400 -0.015 0.000 0.856 285 E CB 1.571 31.391 29.700 0.201 0.000 1.120 285 E HN 0.268 nan 8.360 nan 0.000 0.397 286 P HA 0.112 nan 4.420 nan 0.000 0.280 286 P C -0.021 177.206 177.300 -0.122 0.000 1.244 286 P CA -0.245 62.630 63.100 -0.375 0.000 0.784 286 P CB 0.577 31.936 31.700 -0.569 0.000 0.913 287 N N 1.719 120.419 118.700 -0.000 0.000 2.171 287 N HA -0.053 4.684 4.740 -0.005 0.000 0.212 287 N C 0.360 175.897 175.510 0.044 0.000 1.184 287 N CA -0.380 52.678 53.050 0.014 0.000 0.888 287 N CB -0.931 37.566 38.487 0.018 0.000 1.038 287 N HN 0.205 nan 8.380 nan 0.000 0.517 288 N N 0.810 119.561 118.700 0.085 0.000 2.699 288 N HA -0.223 4.514 4.740 -0.005 0.000 0.256 288 N C -0.571 174.966 175.510 0.045 0.000 0.993 288 N CA 0.731 53.831 53.050 0.083 0.000 0.759 288 N CB -1.452 37.087 38.487 0.086 0.000 0.906 288 N HN 0.608 nan 8.380 nan 0.000 0.541 289 A N 0.418 123.265 122.820 0.045 0.000 2.566 289 A HA 0.453 4.769 4.320 -0.005 0.000 0.245 289 A C 1.766 179.359 177.584 0.016 0.000 1.056 289 A CA 0.837 52.894 52.037 0.032 0.000 0.757 289 A CB -0.504 18.521 19.000 0.042 0.000 0.979 289 A HN 1.627 nan 8.150 nan 0.000 0.508 290 G N 2.579 111.388 108.800 0.015 0.000 2.168 290 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.257 290 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.257 290 G C 0.358 175.262 174.900 0.008 0.000 0.997 290 G CA 0.432 45.538 45.100 0.010 0.000 0.708 290 G HN 1.538 nan 8.290 nan 0.000 0.520 291 N N -0.708 118.004 118.700 0.019 0.000 2.710 291 N HA -0.201 4.535 4.740 -0.005 0.000 0.249 291 N C 0.293 175.825 175.510 0.037 0.000 1.059 291 N CA 1.506 54.587 53.050 0.052 0.000 0.720 291 N CB -1.169 37.349 38.487 0.053 0.000 0.983 291 N HN 0.895 nan 8.380 nan 0.000 0.544 292 N N -0.126 118.495 118.700 -0.132 0.000 2.390 292 N HA 0.021 4.758 4.740 -0.005 0.000 0.259 292 N C -1.237 173.916 175.510 -0.595 0.000 1.395 292 N CA -0.036 52.782 53.050 -0.385 0.000 0.852 292 N CB 0.597 39.005 38.487 -0.132 0.000 1.371 292 N HN 0.197 nan 8.380 nan 0.000 0.491 293 E N 0.866 120.748 120.200 -0.531 0.000 2.173 293 E HA 0.169 4.516 4.350 -0.005 0.000 0.249 293 E C -0.567 175.989 176.600 -0.073 0.000 0.923 293 E CA -0.469 55.816 56.400 -0.190 0.000 0.754 293 E CB 0.563 30.307 29.700 0.073 0.000 1.177 293 E HN 0.322 nan 8.360 nan 0.000 0.430 294 H N -0.179 118.906 119.070 0.025 0.000 2.672 294 H HA 0.237 4.789 4.556 -0.007 0.000 0.277 294 H C 0.091 175.272 175.328 -0.245 0.000 1.074 294 H CA -0.416 55.506 56.048 -0.211 0.000 1.173 294 H CB 0.269 29.863 29.762 -0.279 0.000 1.558 294 H HN 0.291 nan 8.280 nan 0.000 0.539 295 c N -0.155 118.507 118.600 0.103 0.000 3.044 295 c HA 0.847 5.414 4.570 -0.005 0.000 0.315 295 c C 0.964 175.325 174.090 0.452 0.000 1.320 295 c CA -0.746 55.556 56.329 -0.046 0.000 1.582 295 c CB 1.920 43.948 42.510 -0.804 0.000 2.039 295 c HN 0.571 nan 8.230 nan 0.000 0.466 296 G N 1.360 110.386 108.800 0.377 0.000 2.524 296 G HA2 0.691 4.648 3.960 -0.005 0.000 0.310 296 G HA3 0.691 4.648 3.960 -0.005 0.000 0.310 296 G C -1.391 173.758 174.900 0.415 0.000 1.279 296 G CA -0.359 44.910 45.100 0.281 0.000 0.974 296 G HN 0.890 nan 8.290 nan 0.000 0.484 297 N N -0.282 118.521 118.700 0.171 0.000 2.469 297 N HA 0.554 5.291 4.740 -0.005 0.000 0.286 297 N C -1.047 174.460 175.510 -0.005 0.000 1.275 297 N CA -1.029 52.045 53.050 0.040 0.000 0.790 297 N CB 1.567 39.780 38.487 -0.457 0.000 1.446 297 N HN 0.367 nan 8.380 nan 0.000 0.501 298 I N 0.347 120.946 120.570 0.049 0.000 2.342 298 I HA 0.220 4.387 4.170 -0.005 0.000 0.291 298 I C 1.067 177.219 176.117 0.059 0.000 1.010 298 I CA -0.247 61.138 61.300 0.142 0.000 1.308 298 I CB 1.400 39.520 38.000 0.199 0.000 1.400 298 I HN 0.777 nan 8.210 nan 0.000 0.488 299 K N 4.715 125.149 120.400 0.056 0.000 2.493 299 K HA 0.380 4.696 4.320 -0.005 0.000 0.201 299 K C 0.148 176.754 176.600 0.011 0.000 1.355 299 K CA 0.060 56.341 56.287 -0.010 0.000 0.953 299 K CB 0.879 33.360 32.500 -0.031 0.000 1.316 299 K HN 0.646 nan 8.250 nan 0.000 0.522 300 A N 2.179 125.005 122.820 0.010 0.000 2.355 300 A HA 0.528 4.844 4.320 -0.005 0.000 0.324 300 A C -2.648 174.878 177.584 -0.097 0.000 1.117 300 A CA -1.643 50.372 52.037 -0.037 0.000 0.785 300 A CB 0.973 19.941 19.000 -0.054 0.000 1.254 300 A HN 0.069 nan 8.150 nan 0.000 0.453 301 P HA 0.227 nan 4.420 nan 0.000 0.238 301 P C -0.532 176.366 177.300 -0.670 0.000 1.794 301 P CA 0.367 63.353 63.100 -0.188 0.000 1.088 301 P CB 0.223 31.935 31.700 0.020 0.000 1.923 302 S N 1.573 116.603 115.700 -1.116 0.000 2.587 302 S HA 0.280 4.747 4.470 -0.005 0.000 0.269 302 S C 0.851 174.937 174.600 -0.858 0.000 1.154 302 S CA -0.723 56.904 58.200 -0.954 0.000 0.824 302 S CB 0.639 63.611 63.200 -0.380 0.000 1.118 302 S HN 0.076 nan 8.310 nan 0.000 0.462 303 L N 1.015 122.001 121.223 -0.394 0.000 2.127 303 L HA -0.054 4.282 4.340 -0.005 0.000 0.211 303 L C 0.604 177.433 176.870 -0.068 0.000 1.089 303 L CA 1.219 56.030 54.840 -0.049 0.000 0.757 303 L CB -0.318 41.806 42.059 0.107 0.000 0.899 303 L HN 0.658 nan 8.230 nan 0.000 0.434 304 Q N -0.497 119.227 119.800 -0.126 0.000 2.553 304 Q HA 0.246 4.583 4.340 -0.005 0.000 0.221 304 Q C 0.499 176.430 176.000 -0.116 0.000 1.219 304 Q CA 0.298 56.037 55.803 -0.107 0.000 0.955 304 Q CB 1.083 29.786 28.738 -0.058 0.000 1.399 304 Q HN 0.221 nan 8.270 nan 0.000 0.551 305 A N 1.533 124.271 122.820 -0.138 0.000 2.138 305 A HA 0.172 4.488 4.320 -0.005 0.000 0.203 305 A C -0.450 177.228 177.584 0.157 0.000 1.286 305 A CA -0.262 51.764 52.037 -0.018 0.000 0.929 305 A CB 0.450 19.462 19.000 0.021 0.000 0.975 305 A HN 0.497 nan 8.150 nan 0.000 0.480 306 W N 0.654 121.912 121.300 -0.071 0.000 2.251 306 W HA 0.613 5.271 4.660 -0.002 0.000 0.329 306 W C 0.109 176.662 176.519 0.056 0.000 1.234 306 W CA -1.029 56.222 57.345 -0.156 0.000 1.228 306 W CB -0.032 29.045 29.460 -0.638 0.000 1.135 306 W HN 0.343 nan 8.180 nan 0.000 0.576 307 N N 1.423 120.298 118.700 0.292 0.000 2.242 307 N HA 0.212 4.948 4.740 -0.005 0.000 0.292 307 N C -1.584 174.116 175.510 0.315 0.000 1.125 307 N CA -0.563 52.678 53.050 0.319 0.000 0.783 307 N CB 1.481 40.057 38.487 0.149 0.000 1.558 307 N HN 0.302 nan 8.380 nan 0.000 0.472 308 D N 1.462 122.081 120.400 0.366 0.000 2.210 308 D HA 0.590 5.227 4.640 -0.005 0.000 0.249 308 D C -0.862 175.615 176.300 0.296 0.000 1.078 308 D CA -0.526 53.702 54.000 0.380 0.000 0.875 308 D CB 1.405 42.504 40.800 0.498 0.000 1.175 308 D HN 0.583 nan 8.370 nan 0.000 0.440 309 A N 2.591 125.631 122.820 0.366 0.000 2.566 309 A HA 0.691 5.007 4.320 -0.005 0.000 0.292 309 A C -2.936 174.892 177.584 0.407 0.000 1.112 309 A CA -1.745 50.498 52.037 0.343 0.000 0.707 309 A CB 1.398 20.576 19.000 0.296 0.000 1.302 309 A HN 0.422 nan 8.150 nan 0.000 0.409 310 P HA 0.206 nan 4.420 nan 0.000 0.267 310 P C 0.569 178.098 177.300 0.383 0.000 1.205 310 P CA -0.212 63.012 63.100 0.207 0.000 0.765 310 P CB 0.362 32.147 31.700 0.142 0.000 0.828 311 c N 1.438 120.131 118.600 0.154 0.000 2.410 311 c HA -0.100 4.466 4.570 -0.005 0.000 0.281 311 c C 1.673 175.884 174.090 0.202 0.000 1.318 311 c CA 0.970 57.325 56.329 0.043 0.000 1.776 311 c CB -1.248 41.203 42.510 -0.099 0.000 1.942 311 c HN 0.599 nan 8.230 nan 0.000 0.508 312 D N 0.371 120.898 120.400 0.211 0.000 2.340 312 D HA 0.041 4.678 4.640 -0.005 0.000 0.220 312 D C 0.765 177.206 176.300 0.234 0.000 1.039 312 D CA 0.432 54.549 54.000 0.195 0.000 0.866 312 D CB -0.022 40.849 40.800 0.118 0.000 0.913 312 D HN 0.571 nan 8.370 nan 0.000 0.523 313 K N 1.204 121.819 120.400 0.358 0.000 2.154 313 K HA 0.179 4.496 4.320 -0.005 0.000 0.264 313 K C -0.009 176.763 176.600 0.286 0.000 1.008 313 K CA -0.287 56.141 56.287 0.235 0.000 0.937 313 K CB 0.834 33.469 32.500 0.224 0.000 1.002 313 K HN -0.084 nan 8.250 nan 0.000 0.469 314 T N 0.247 114.754 114.554 -0.078 0.000 2.795 314 T HA 0.571 4.917 4.350 -0.005 0.000 0.282 314 T C -0.505 173.916 174.700 -0.465 0.000 0.980 314 T CA -0.645 61.447 62.100 -0.013 0.000 1.012 314 T CB 0.245 69.109 68.868 -0.007 0.000 0.936 314 T HN 0.323 nan 8.240 nan 0.000 0.457 315 F N 0.430 120.410 119.950 0.051 0.000 2.643 315 F HA 0.531 5.056 4.527 -0.004 0.000 0.314 315 F C 0.072 175.885 175.800 0.021 0.000 1.096 315 F CA -1.578 56.310 58.000 -0.186 0.000 0.953 315 F CB 1.459 40.072 39.000 -0.647 0.000 1.345 315 F HN 0.474 nan 8.300 nan 0.000 0.468 316 L N 1.599 122.868 121.223 0.076 0.000 2.483 316 L HA 0.209 4.546 4.340 -0.005 0.000 0.277 316 L C -0.586 176.443 176.870 0.266 0.000 1.248 316 L CA 0.249 55.077 54.840 -0.019 0.000 0.825 316 L CB 0.079 41.858 42.059 -0.467 0.000 1.096 316 L HN 0.601 nan 8.230 nan 0.000 0.512 317 F N -0.778 119.339 119.950 0.278 0.000 2.643 317 F HA 0.737 5.260 4.527 -0.007 0.000 0.314 317 F C -0.971 174.966 175.800 0.228 0.000 1.096 317 F CA -1.238 56.965 58.000 0.338 0.000 0.953 317 F CB 1.155 40.316 39.000 0.268 0.000 1.345 317 F HN 0.040 nan 8.300 nan 0.000 0.468 318 I N 2.353 123.083 120.570 0.267 0.000 2.410 318 I HA 0.403 4.569 4.170 -0.005 0.000 0.286 318 I C -0.897 175.313 176.117 0.155 0.000 1.009 318 I CA -0.587 60.652 61.300 -0.101 0.000 1.111 318 I CB 1.471 39.203 38.000 -0.447 0.000 1.262 318 I HN 0.686 nan 8.210 nan 0.000 0.443 319 c N 5.030 123.766 118.600 0.227 0.000 2.398 319 c HA 0.507 5.073 4.570 -0.005 0.000 0.364 319 c C 0.305 174.580 174.090 0.309 0.000 1.219 319 c CA -0.584 55.936 56.329 0.318 0.000 2.312 319 c CB 1.004 43.774 42.510 0.433 0.000 2.428 319 c HN 0.698 nan 8.230 nan 0.000 0.564 320 K N 2.031 122.571 120.400 0.233 0.000 2.443 320 K HA 0.650 4.967 4.320 -0.005 0.000 0.252 320 K C -0.875 175.754 176.600 0.047 0.000 0.933 320 K CA -0.418 55.870 56.287 0.002 0.000 0.792 320 K CB 1.067 33.474 32.500 -0.154 0.000 1.185 320 K HN 0.961 nan 8.250 nan 0.000 0.425 321 R N 2.377 122.868 120.500 -0.015 0.000 2.698 321 R HA 0.552 4.889 4.340 -0.005 0.000 0.275 321 R C -3.026 173.246 176.300 -0.046 0.000 1.001 321 R CA -2.213 53.847 56.100 -0.066 0.000 0.896 321 R CB 1.411 31.597 30.300 -0.191 0.000 1.218 321 R HN 0.281 nan 8.270 nan 0.000 0.462 322 P HA -0.049 nan 4.420 nan 0.000 0.271 322 P C -1.308 176.049 177.300 0.095 0.000 1.218 322 P CA -0.215 62.889 63.100 0.008 0.000 0.780 322 P CB 0.217 31.918 31.700 0.002 0.000 0.901 323 Y N 3.246 123.556 120.300 0.017 0.000 2.465 323 Y HA 0.240 4.787 4.550 -0.006 0.000 0.331 323 Y C 0.098 176.044 175.900 0.076 0.000 1.102 323 Y CA -0.131 58.042 58.100 0.122 0.000 1.358 323 Y CB 0.301 38.805 38.460 0.072 0.000 1.213 323 Y HN 0.123 nan 8.280 nan 0.000 0.525 324 V N 7.026 126.686 119.914 -0.423 0.000 2.304 324 V HA 0.480 4.597 4.120 -0.005 0.000 0.269 324 V C -2.257 173.595 176.094 -0.402 0.000 1.036 324 V CA -1.803 60.321 62.300 -0.294 0.000 0.840 324 V CB -0.256 31.437 31.823 -0.217 0.000 1.036 324 V HN 0.704 nan 8.190 nan 0.000 0.466 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.166 63.100 0.110 0.000 0.800 325 P CB 0.000 31.832 31.700 0.219 0.000 0.726