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 3p7f_1_D DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGMEGDWS WVDDTPFNKV QSVRFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.760 174.600 0.266 0.000 1.055 196 S CA 0.000 58.291 58.200 0.152 0.000 1.107 196 S CB 0.000 63.304 63.200 0.173 0.000 0.593 197 Q N -0.614 119.371 119.800 0.308 0.000 2.359 197 Q HA 0.641 4.974 4.340 -0.012 0.000 0.275 197 Q C 0.273 176.497 176.000 0.373 0.000 1.082 197 Q CA -0.278 55.727 55.803 0.336 0.000 0.849 197 Q CB 1.733 30.585 28.738 0.190 0.000 1.377 197 Q HN 1.862 nan 8.270 nan 0.000 0.452 198 G N 0.206 109.204 108.800 0.330 0.000 2.154 198 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.186 198 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.186 198 G C -1.058 173.955 174.900 0.189 0.000 1.000 198 G CA -0.678 44.538 45.100 0.193 0.000 0.664 198 G HN 0.424 nan 8.290 nan 0.000 0.513 199 W N 1.640 123.100 121.300 0.267 0.000 2.315 199 W HA 0.658 5.311 4.660 -0.012 0.000 0.316 199 W C 0.723 177.550 176.519 0.513 0.000 1.211 199 W CA -0.466 57.107 57.345 0.381 0.000 1.201 199 W CB 0.797 30.377 29.460 0.200 0.000 1.184 199 W HN -0.042 nan 8.180 nan 0.000 0.544 200 K N 2.959 123.850 120.400 0.820 0.000 2.182 200 K HA 0.306 4.619 4.320 -0.012 0.000 0.262 200 K C -1.347 175.744 176.600 0.817 0.000 0.957 200 K CA -1.179 55.547 56.287 0.732 0.000 0.842 200 K CB 1.854 34.698 32.500 0.573 0.000 1.099 200 K HN 0.426 nan 8.250 nan 0.000 0.438 201 Y N 2.770 123.308 120.300 0.396 0.000 2.330 201 Y HA 0.429 4.973 4.550 -0.011 0.000 0.336 201 Y C -1.340 174.533 175.900 -0.044 0.000 1.036 201 Y CA -0.860 57.217 58.100 -0.039 0.000 1.125 201 Y CB 0.718 38.979 38.460 -0.331 0.000 1.194 201 Y HN 0.559 nan 8.280 nan 0.000 0.469 202 F N 6.279 125.693 119.950 -0.894 0.000 2.630 202 F HA 0.340 4.860 4.527 -0.011 0.000 0.325 202 F C -0.734 174.551 175.800 -0.859 0.000 1.184 202 F CA -1.317 56.132 58.000 -0.918 0.000 1.011 202 F CB 1.054 39.130 39.000 -1.539 0.000 1.268 202 F HN 0.611 nan 8.300 nan 0.000 0.480 203 K N 5.073 124.674 120.400 -1.331 0.000 4.075 203 K HA -0.185 4.127 4.320 -0.012 0.000 0.278 203 K C 0.883 177.101 176.600 -0.637 0.000 0.862 203 K CA 1.034 56.765 56.287 -0.927 0.000 0.762 203 K CB -1.490 30.418 32.500 -0.987 0.000 1.660 203 K HN 1.456 nan 8.250 nan 0.000 0.437 204 G N -0.020 108.352 108.800 -0.714 0.000 2.155 204 G HA2 -0.308 3.644 3.960 -0.012 0.000 0.257 204 G HA3 -0.308 3.644 3.960 -0.012 0.000 0.257 204 G C -0.207 174.517 174.900 -0.293 0.000 0.983 204 G CA 0.377 45.269 45.100 -0.347 0.000 0.676 204 G HN 0.545 nan 8.290 nan 0.000 0.528 205 N N -1.030 117.341 118.700 -0.548 0.000 2.284 205 N HA 0.677 5.409 4.740 -0.012 0.000 0.289 205 N C -1.157 174.087 175.510 -0.444 0.000 1.179 205 N CA -0.462 52.368 53.050 -0.366 0.000 0.774 205 N CB 1.429 39.703 38.487 -0.354 0.000 1.548 205 N HN -0.026 nan 8.380 nan 0.000 0.473 206 F N 0.969 120.872 119.950 -0.078 0.000 2.432 206 F HA 0.497 5.017 4.527 -0.013 0.000 0.329 206 F C -0.378 175.541 175.800 0.199 0.000 1.076 206 F CA -0.246 57.892 58.000 0.230 0.000 1.018 206 F CB 0.962 40.151 39.000 0.314 0.000 1.201 206 F HN 0.303 nan 8.300 nan 0.000 0.489 207 Y N 1.199 122.041 120.300 0.904 0.000 2.386 207 Y HA 0.325 4.868 4.550 -0.012 0.000 0.334 207 Y C -1.290 174.818 175.900 0.348 0.000 1.002 207 Y CA -1.130 57.325 58.100 0.591 0.000 1.068 207 Y CB 1.550 40.339 38.460 0.549 0.000 1.203 207 Y HN 0.475 nan 8.280 nan 0.000 0.443 208 Y N 3.964 124.138 120.300 -0.210 0.000 2.331 208 Y HA 0.586 5.128 4.550 -0.013 0.000 0.338 208 Y C -1.626 174.052 175.900 -0.371 0.000 0.976 208 Y CA -1.552 56.181 58.100 -0.611 0.000 1.137 208 Y CB 0.563 38.181 38.460 -1.403 0.000 1.172 208 Y HN 0.533 nan 8.280 nan 0.000 0.478 209 F N 5.126 124.676 119.950 -0.666 0.000 2.361 209 F HA 0.293 4.812 4.527 -0.013 0.000 0.364 209 F C 0.619 175.931 175.800 -0.813 0.000 1.120 209 F CA -0.720 56.920 58.000 -0.601 0.000 1.102 209 F CB 1.130 39.810 39.000 -0.533 0.000 1.183 209 F HN 0.557 nan 8.300 nan 0.000 0.476 210 S N 4.116 119.411 115.700 -0.676 0.000 2.585 210 S HA 0.288 4.751 4.470 -0.012 0.000 0.273 210 S C 0.615 174.956 174.600 -0.432 0.000 1.339 210 S CA -0.634 57.037 58.200 -0.882 0.000 1.028 210 S CB 0.906 63.123 63.200 -1.637 0.000 0.906 210 S HN 0.740 nan 8.310 nan 0.000 0.528 211 L N 1.058 122.069 121.223 -0.353 0.000 2.590 211 L HA 0.427 4.759 4.340 -0.012 0.000 0.227 211 L C -0.099 176.688 176.870 -0.138 0.000 1.099 211 L CA 0.226 54.955 54.840 -0.185 0.000 0.872 211 L CB -0.088 41.895 42.059 -0.126 0.000 1.088 211 L HN 0.603 nan 8.230 nan 0.000 0.479 212 I N 0.985 121.461 120.570 -0.156 0.000 2.474 212 I HA 0.321 4.484 4.170 -0.012 0.000 0.294 212 I C -2.349 173.779 176.117 0.018 0.000 1.005 212 I CA -2.011 59.257 61.300 -0.052 0.000 1.113 212 I CB 2.546 40.539 38.000 -0.011 0.000 1.289 212 I HN -0.242 nan 8.210 nan 0.000 0.436 213 P HA 0.351 nan 4.420 nan 0.000 0.284 213 P C -1.319 176.106 177.300 0.209 0.000 1.253 213 P CA -0.507 62.674 63.100 0.135 0.000 0.800 213 P CB 1.344 33.054 31.700 0.016 0.000 0.961 214 K N 0.085 120.684 120.400 0.331 0.000 2.495 214 K HA 0.441 4.753 4.320 -0.012 0.000 0.268 214 K C 0.169 176.978 176.600 0.349 0.000 1.008 214 K CA -0.677 55.745 56.287 0.226 0.000 0.882 214 K CB 1.699 34.229 32.500 0.051 0.000 1.443 214 K HN 0.446 nan 8.250 nan 0.000 0.447 215 T N -2.491 112.209 114.554 0.242 0.000 2.748 215 T HA 0.004 4.347 4.350 -0.012 0.000 0.304 215 T C 0.953 175.718 174.700 0.109 0.000 1.041 215 T CA -0.267 62.029 62.100 0.326 0.000 1.033 215 T CB 0.446 69.437 68.868 0.205 0.000 0.995 215 T HN 0.784 nan 8.240 nan 0.000 0.536 216 W N 0.299 121.349 121.300 -0.417 0.000 2.335 216 W HA -0.150 4.504 4.660 -0.010 0.000 0.311 216 W C 2.139 178.438 176.519 -0.366 0.000 1.213 216 W CA 1.219 57.989 57.345 -0.959 0.000 1.274 216 W CB -0.515 28.216 29.460 -1.216 0.000 1.148 216 W HN 0.830 nan 8.180 nan 0.000 0.498 217 Y N 0.735 121.064 120.300 0.047 0.000 2.263 217 Y HA -0.159 4.383 4.550 -0.013 0.000 0.292 217 Y C 2.641 178.444 175.900 -0.161 0.000 1.130 217 Y CA 2.240 60.332 58.100 -0.012 0.000 1.179 217 Y CB -0.786 37.761 38.460 0.145 0.000 0.998 217 Y HN -0.171 nan 8.280 nan 0.000 0.532 218 S N 0.084 115.690 115.700 -0.156 0.000 2.382 218 S HA -0.187 4.276 4.470 -0.012 0.000 0.228 218 S C 2.271 176.631 174.600 -0.401 0.000 1.027 218 S CA 0.911 58.979 58.200 -0.220 0.000 0.991 218 S CB -0.700 62.465 63.200 -0.060 0.000 0.823 218 S HN 0.605 nan 8.310 nan 0.000 0.469 219 A N 1.622 124.096 122.820 -0.575 0.000 1.877 219 A HA -0.172 4.141 4.320 -0.012 0.000 0.216 219 A C 2.056 179.180 177.584 -0.766 0.000 1.186 219 A CA 1.982 53.375 52.037 -1.073 0.000 0.620 219 A CB -0.712 17.689 19.000 -0.999 0.000 0.822 219 A HN 0.460 nan 8.150 nan 0.000 0.443 220 E N -0.184 119.567 120.200 -0.748 0.000 2.077 220 E HA -0.205 4.137 4.350 -0.012 0.000 0.193 220 E C 2.151 178.473 176.600 -0.463 0.000 0.989 220 E CA 1.692 57.715 56.400 -0.628 0.000 0.800 220 E CB -0.303 28.912 29.700 -0.810 0.000 0.746 220 E HN 0.550 nan 8.360 nan 0.000 0.452 221 Q N -0.573 118.889 119.800 -0.564 0.000 2.096 221 Q HA -0.172 4.161 4.340 -0.012 0.000 0.204 221 Q C 2.192 178.067 176.000 -0.209 0.000 0.982 221 Q CA 1.475 57.040 55.803 -0.395 0.000 0.850 221 Q CB -0.594 27.913 28.738 -0.385 0.000 0.901 221 Q HN 0.406 nan 8.270 nan 0.000 0.422 222 F N 0.774 120.543 119.950 -0.302 0.000 2.069 222 F HA -0.291 4.229 4.527 -0.012 0.000 0.298 222 F C 2.450 178.179 175.800 -0.119 0.000 1.113 222 F CA 1.569 59.465 58.000 -0.173 0.000 1.214 222 F CB -0.323 38.595 39.000 -0.138 0.000 0.978 222 F HN 0.081 nan 8.300 nan 0.000 0.474 223 c N -0.774 117.871 118.600 0.076 0.000 2.425 223 c HA -0.139 4.423 4.570 -0.012 0.000 0.277 223 c C 2.840 176.853 174.090 -0.128 0.000 1.280 223 c CA 0.876 57.241 56.329 0.059 0.000 1.744 223 c CB -1.289 41.273 42.510 0.087 0.000 1.989 223 c HN 0.413 nan 8.230 nan 0.000 0.491 224 V N 2.021 121.811 119.914 -0.206 0.000 2.343 224 V HA -0.189 3.923 4.120 -0.012 0.000 0.247 224 V C 2.678 178.637 176.094 -0.225 0.000 1.051 224 V CA 2.547 64.697 62.300 -0.250 0.000 1.036 224 V CB -0.818 30.880 31.823 -0.209 0.000 0.654 224 V HN 0.771 nan 8.190 nan 0.000 0.451 225 S N 0.190 115.740 115.700 -0.249 0.000 2.447 225 S HA -0.149 4.314 4.470 -0.012 0.000 0.233 225 S C 1.768 176.197 174.600 -0.285 0.000 1.006 225 S CA 0.938 58.980 58.200 -0.263 0.000 0.957 225 S CB -0.317 62.699 63.200 -0.307 0.000 0.773 225 S HN 0.498 nan 8.310 nan 0.000 0.507 226 R N 1.227 121.548 120.500 -0.299 0.000 2.480 226 R HA 0.359 4.692 4.340 -0.012 0.000 0.277 226 R C 0.207 176.405 176.300 -0.171 0.000 1.008 226 R CA 0.196 56.175 56.100 -0.202 0.000 1.090 226 R CB -0.608 29.634 30.300 -0.096 0.000 1.234 226 R HN 0.435 nan 8.270 nan 0.000 0.549 227 N N -0.596 117.986 118.700 -0.196 0.000 2.776 227 N HA -0.191 4.542 4.740 -0.012 0.000 0.250 227 N C -1.083 174.294 175.510 -0.221 0.000 1.112 227 N CA 1.019 53.944 53.050 -0.208 0.000 0.733 227 N CB -1.131 37.234 38.487 -0.203 0.000 1.097 227 N HN 0.419 nan 8.380 nan 0.000 0.558 228 S N -2.179 113.387 115.700 -0.223 0.000 2.911 228 S HA 0.754 5.217 4.470 -0.012 0.000 0.319 228 S C -0.798 173.581 174.600 -0.367 0.000 1.154 228 S CA -0.844 57.255 58.200 -0.168 0.000 0.857 228 S CB 2.599 65.869 63.200 0.116 0.000 1.279 228 S HN 0.200 nan 8.310 nan 0.000 0.593 229 H N -0.678 118.427 119.070 0.059 0.000 3.012 229 H HA 0.431 4.980 4.556 -0.012 0.000 0.367 229 H C -0.891 174.464 175.328 0.046 0.000 1.211 229 H CA -0.705 55.356 56.048 0.021 0.000 1.139 229 H CB 1.260 31.042 29.762 0.033 0.000 1.838 229 H HN 0.538 nan 8.280 nan 0.000 0.550 230 L N 1.530 122.822 121.223 0.116 0.000 2.593 230 L HA -0.065 4.267 4.340 -0.012 0.000 0.287 230 L C 1.320 178.288 176.870 0.162 0.000 1.243 230 L CA 0.689 55.590 54.840 0.101 0.000 0.890 230 L CB 0.076 42.099 42.059 -0.060 0.000 1.134 230 L HN 0.528 nan 8.230 nan 0.000 0.502 231 T N 2.511 117.157 114.554 0.152 0.000 2.946 231 T HA 0.115 4.458 4.350 -0.012 0.000 0.311 231 T C 0.511 175.185 174.700 -0.043 0.000 1.063 231 T CA -0.444 61.715 62.100 0.098 0.000 1.139 231 T CB 0.344 69.323 68.868 0.186 0.000 0.994 231 T HN 0.778 nan 8.240 nan 0.000 0.547 232 S N 3.048 118.572 115.700 -0.293 0.000 2.681 232 S HA 0.703 5.166 4.470 -0.012 0.000 0.270 232 S C -0.599 173.498 174.600 -0.839 0.000 1.209 232 S CA -0.829 56.710 58.200 -1.102 0.000 0.988 232 S CB 1.354 63.912 63.200 -1.071 0.000 1.006 232 S HN 0.580 nan 8.310 nan 0.000 0.558 233 V N 1.286 120.542 119.914 -1.098 0.000 2.577 233 V HA 0.438 4.550 4.120 -0.012 0.000 0.294 233 V C 0.382 176.449 176.094 -0.044 0.000 1.052 233 V CA -0.111 62.024 62.300 -0.275 0.000 0.891 233 V CB 1.470 33.356 31.823 0.105 0.000 1.017 233 V HN 1.203 nan 8.190 nan 0.000 0.436 234 T N -1.022 113.530 114.554 -0.004 0.000 3.043 234 T HA 0.328 4.670 4.350 -0.012 0.000 0.272 234 T C 0.443 175.251 174.700 0.180 0.000 0.990 234 T CA 0.412 62.580 62.100 0.113 0.000 0.897 234 T CB 0.425 69.313 68.868 0.033 0.000 1.111 234 T HN 0.832 nan 8.240 nan 0.000 0.529 235 S N -0.412 115.387 115.700 0.165 0.000 2.607 235 S HA 0.492 4.955 4.470 -0.012 0.000 0.273 235 S C 0.377 175.115 174.600 0.230 0.000 1.148 235 S CA -0.848 57.486 58.200 0.223 0.000 0.833 235 S CB 1.917 65.207 63.200 0.150 0.000 1.130 235 S HN 0.040 nan 8.310 nan 0.000 0.470 236 E N 1.173 121.566 120.200 0.322 0.000 2.058 236 E HA -0.164 4.178 4.350 -0.012 0.000 0.194 236 E C 2.155 178.829 176.600 0.122 0.000 0.997 236 E CA 1.801 58.368 56.400 0.278 0.000 0.801 236 E CB -0.267 29.574 29.700 0.235 0.000 0.746 236 E HN 0.801 nan 8.360 nan 0.000 0.450 237 S N 0.785 116.568 115.700 0.138 0.000 2.383 237 S HA -0.244 4.219 4.470 -0.012 0.000 0.229 237 S C 1.992 176.650 174.600 0.096 0.000 1.030 237 S CA 1.479 59.779 58.200 0.165 0.000 1.002 237 S CB -0.202 63.151 63.200 0.256 0.000 0.829 237 S HN 0.269 nan 8.310 nan 0.000 0.467 238 E N 0.865 121.125 120.200 0.098 0.000 2.072 238 E HA -0.191 4.151 4.350 -0.012 0.000 0.190 238 E C 2.312 178.808 176.600 -0.174 0.000 0.982 238 E CA 1.012 57.382 56.400 -0.049 0.000 0.803 238 E CB -0.213 29.544 29.700 0.095 0.000 0.755 238 E HN 0.625 nan 8.360 nan 0.000 0.453 239 Q N 1.147 120.840 119.800 -0.178 0.000 2.096 239 Q HA -0.226 4.107 4.340 -0.012 0.000 0.204 239 Q C 1.916 177.845 176.000 -0.118 0.000 0.982 239 Q CA 1.993 57.666 55.803 -0.217 0.000 0.850 239 Q CB -0.097 28.327 28.738 -0.523 0.000 0.901 239 Q HN 0.305 nan 8.270 nan 0.000 0.422 240 E N -0.965 119.140 120.200 -0.160 0.000 2.031 240 E HA -0.200 4.142 4.350 -0.012 0.000 0.193 240 E C 1.775 178.026 176.600 -0.581 0.000 0.994 240 E CA 1.218 57.384 56.400 -0.389 0.000 0.800 240 E CB -0.333 29.245 29.700 -0.204 0.000 0.752 240 E HN 0.500 nan 8.360 nan 0.000 0.447 241 F N 1.412 120.967 119.950 -0.659 0.000 2.126 241 F HA -0.208 4.311 4.527 -0.013 0.000 0.299 241 F C 1.945 177.394 175.800 -0.584 0.000 1.096 241 F CA 1.427 58.948 58.000 -0.798 0.000 1.255 241 F CB -0.202 37.863 39.000 -1.558 0.000 0.997 241 F HN -0.005 nan 8.300 nan 0.000 0.479 242 L N -0.630 120.286 121.223 -0.513 0.000 2.044 242 L HA -0.201 4.131 4.340 -0.012 0.000 0.205 242 L C 2.603 179.335 176.870 -0.230 0.000 1.075 242 L CA 1.518 56.144 54.840 -0.358 0.000 0.747 242 L CB -1.297 40.680 42.059 -0.136 0.000 0.903 242 L HN 0.403 nan 8.230 nan 0.000 0.435 243 Y N 0.574 120.757 120.300 -0.194 0.000 2.224 243 Y HA -0.158 4.388 4.550 -0.007 0.000 0.289 243 Y C 2.219 178.015 175.900 -0.174 0.000 1.146 243 Y CA 0.907 58.931 58.100 -0.127 0.000 1.182 243 Y CB -0.768 37.642 38.460 -0.084 0.000 0.983 243 Y HN -0.040 nan 8.280 nan 0.000 0.524 244 K N 0.003 120.061 120.400 -0.569 0.000 2.103 244 K HA -0.063 4.250 4.320 -0.012 0.000 0.204 244 K C 1.954 178.305 176.600 -0.415 0.000 1.052 244 K CA 1.777 57.781 56.287 -0.473 0.000 0.945 244 K CB -0.211 31.934 32.500 -0.593 0.000 0.722 244 K HN 0.371 nan 8.250 nan 0.000 0.443 245 T N 0.910 115.086 114.554 -0.630 0.000 2.857 245 T HA -0.059 4.284 4.350 -0.012 0.000 0.266 245 T C 1.985 176.304 174.700 -0.634 0.000 1.048 245 T CA 1.065 62.677 62.100 -0.814 0.000 1.139 245 T CB -0.154 67.846 68.868 -1.446 0.000 0.874 245 T HN 0.258 nan 8.240 nan 0.000 0.455 246 A N 1.156 123.771 122.820 -0.341 0.000 1.940 246 A HA 0.296 4.608 4.320 -0.012 0.000 0.219 246 A C 2.096 179.716 177.584 0.062 0.000 1.176 246 A CA 1.375 53.391 52.037 -0.035 0.000 0.631 246 A CB -1.351 17.746 19.000 0.161 0.000 0.814 246 A HN 0.901 nan 8.150 nan 0.000 0.446 247 G N -2.199 106.587 108.800 -0.024 0.000 2.323 247 G HA2 0.159 4.111 3.960 -0.012 0.000 0.292 247 G HA3 0.159 4.111 3.960 -0.012 0.000 0.292 247 G C 1.468 176.388 174.900 0.032 0.000 1.040 247 G CA 1.022 46.112 45.100 -0.016 0.000 0.942 247 G HN 2.141 nan 8.290 nan 0.000 0.506 248 G N -2.041 106.797 108.800 0.064 0.000 2.217 248 G HA2 -0.224 3.728 3.960 -0.012 0.000 0.246 248 G HA3 -0.224 3.728 3.960 -0.012 0.000 0.246 248 G C 0.598 175.521 174.900 0.038 0.000 0.990 248 G CA 0.560 45.685 45.100 0.041 0.000 0.627 248 G HN 1.271 nan 8.290 nan 0.000 0.522 249 L N 0.641 121.911 121.223 0.078 0.000 2.456 249 L HA 0.611 4.943 4.340 -0.012 0.000 0.257 249 L C 0.919 177.789 176.870 -0.001 0.000 1.162 249 L CA -0.867 53.973 54.840 0.001 0.000 0.808 249 L CB 0.940 42.967 42.059 -0.055 0.000 1.136 249 L HN 0.055 nan 8.230 nan 0.000 0.466 250 I N 0.850 121.301 120.570 -0.197 0.000 2.336 250 I HA 0.266 4.429 4.170 -0.012 0.000 0.292 250 I C -1.183 174.712 176.117 -0.370 0.000 0.991 250 I CA -0.300 60.864 61.300 -0.227 0.000 1.227 250 I CB 0.866 38.659 38.000 -0.346 0.000 1.366 250 I HN 0.350 nan 8.210 nan 0.000 0.466 251 Y N 3.895 124.132 120.300 -0.105 0.000 2.373 251 Y HA 0.269 4.810 4.550 -0.014 0.000 0.336 251 Y C -0.467 175.474 175.900 0.067 0.000 0.979 251 Y CA -0.736 57.361 58.100 -0.006 0.000 1.080 251 Y CB 1.407 39.877 38.460 0.017 0.000 1.190 251 Y HN 0.498 nan 8.280 nan 0.000 0.446 252 W N 6.016 127.494 121.300 0.297 0.000 2.295 252 W HA 0.290 4.941 4.660 -0.016 0.000 0.335 252 W C 0.233 176.904 176.519 0.252 0.000 1.351 252 W CA -0.198 57.330 57.345 0.305 0.000 1.273 252 W CB 0.355 30.030 29.460 0.359 0.000 1.214 252 W HN 0.393 nan 8.180 nan 0.000 0.563 253 I N -0.040 120.859 120.570 0.550 0.000 3.264 253 I HA 0.717 4.879 4.170 -0.012 0.000 0.309 253 I C 1.183 177.598 176.117 0.496 0.000 1.099 253 I CA -1.190 60.331 61.300 0.369 0.000 0.989 253 I CB 1.224 39.346 38.000 0.204 0.000 1.250 253 I HN 0.467 nan 8.210 nan 0.000 0.478 254 G N 1.867 110.961 108.800 0.490 0.000 2.990 254 G HA2 0.162 4.115 3.960 -0.012 0.000 0.206 254 G HA3 0.162 4.115 3.960 -0.012 0.000 0.206 254 G C 0.422 175.789 174.900 0.779 0.000 1.169 254 G CA -0.130 45.355 45.100 0.643 0.000 0.819 254 G HN 0.395 nan 8.290 nan 0.000 0.517 255 L N 0.745 122.269 121.223 0.503 0.000 2.410 255 L HA 0.469 4.802 4.340 -0.012 0.000 0.273 255 L C 0.458 177.421 176.870 0.155 0.000 1.152 255 L CA 0.171 55.043 54.840 0.053 0.000 0.855 255 L CB 1.465 43.338 42.059 -0.310 0.000 1.129 255 L HN 0.025 nan 8.230 nan 0.000 0.463 256 T N 2.753 117.360 114.554 0.087 0.000 2.886 256 T HA 0.259 4.601 4.350 -0.012 0.000 0.330 256 T C -1.096 173.407 174.700 -0.327 0.000 1.488 256 T CA -0.880 61.087 62.100 -0.221 0.000 1.054 256 T CB 1.183 69.640 68.868 -0.685 0.000 1.348 256 T HN 0.433 nan 8.240 nan 0.000 0.489 257 K N 1.848 121.877 120.400 -0.619 0.000 2.276 257 K HA 0.725 5.037 4.320 -0.012 0.000 0.283 257 K C -0.328 176.009 176.600 -0.438 0.000 1.044 257 K CA -0.449 55.413 56.287 -0.708 0.000 0.944 257 K CB 1.239 33.234 32.500 -0.842 0.000 1.012 257 K HN 0.650 nan 8.250 nan 0.000 0.472 258 A N 1.884 124.493 122.820 -0.351 0.000 2.583 258 A HA 0.850 5.163 4.320 -0.012 0.000 0.289 258 A C -0.349 177.121 177.584 -0.189 0.000 1.151 258 A CA -0.209 51.693 52.037 -0.224 0.000 0.695 258 A CB 1.305 20.222 19.000 -0.138 0.000 1.290 258 A HN 0.806 nan 8.150 nan 0.000 0.419 259 G N -0.874 107.846 108.800 -0.132 0.000 2.860 259 G HA2 -0.047 3.906 3.960 -0.012 0.000 0.553 259 G HA3 -0.047 3.906 3.960 -0.012 0.000 0.553 259 G C 0.717 175.540 174.900 -0.129 0.000 1.439 259 G CA 0.291 45.327 45.100 -0.106 0.000 0.879 259 G HN 1.559 nan 8.290 nan 0.000 0.545 260 M N -0.063 119.477 119.600 -0.100 0.000 2.213 260 M HA -0.052 4.421 4.480 -0.012 0.000 0.263 260 M C 2.069 178.297 176.300 -0.121 0.000 1.062 260 M CA 2.198 57.436 55.300 -0.102 0.000 1.105 260 M CB -0.220 32.337 32.600 -0.072 0.000 1.385 260 M HN 0.642 nan 8.290 nan 0.000 0.417 261 E N -0.484 119.645 120.200 -0.119 0.000 2.442 261 E HA 0.112 4.454 4.350 -0.012 0.000 0.195 261 E C 1.167 177.658 176.600 -0.182 0.000 1.030 261 E CA 0.847 57.173 56.400 -0.122 0.000 0.869 261 E CB 0.046 29.696 29.700 -0.083 0.000 0.857 261 E HN 0.664 nan 8.360 nan 0.000 0.505 262 G N 2.685 111.342 108.800 -0.238 0.000 2.182 262 G HA2 -0.208 3.744 3.960 -0.012 0.000 0.248 262 G HA3 -0.208 3.744 3.960 -0.012 0.000 0.248 262 G C -0.380 174.255 174.900 -0.440 0.000 1.042 262 G CA 0.149 45.029 45.100 -0.366 0.000 0.775 262 G HN 0.131 nan 8.290 nan 0.000 0.501 263 D N -0.494 119.724 120.400 -0.304 0.000 2.423 263 D HA 0.217 4.849 4.640 -0.012 0.000 0.238 263 D C 0.998 177.038 176.300 -0.433 0.000 1.142 263 D CA 0.206 54.046 54.000 -0.266 0.000 0.884 263 D CB 0.427 41.168 40.800 -0.097 0.000 1.199 263 D HN 0.347 nan 8.370 nan 0.000 0.438 264 W N 1.102 122.143 121.300 -0.431 0.000 2.158 264 W HA 0.183 4.832 4.660 -0.018 0.000 0.339 264 W C 0.990 176.945 176.519 -0.941 0.000 1.294 264 W CA -0.074 56.812 57.345 -0.766 0.000 1.231 264 W CB 0.447 29.261 29.460 -1.077 0.000 1.143 264 W HN 0.210 nan 8.180 nan 0.000 0.571 265 S N 0.954 116.372 115.700 -0.470 0.000 2.607 265 S HA 0.597 5.059 4.470 -0.012 0.000 0.273 265 S C -1.646 172.847 174.600 -0.178 0.000 1.148 265 S CA -1.325 56.728 58.200 -0.244 0.000 0.833 265 S CB 1.052 64.209 63.200 -0.072 0.000 1.130 265 S HN 0.472 nan 8.310 nan 0.000 0.470 266 W N 0.942 122.386 121.300 0.240 0.000 2.391 266 W HA 0.530 5.184 4.660 -0.009 0.000 0.311 266 W C 1.334 177.948 176.519 0.158 0.000 1.087 266 W CA -0.877 56.600 57.345 0.222 0.000 1.209 266 W CB 1.730 31.326 29.460 0.226 0.000 1.273 266 W HN 0.631 nan 8.180 nan 0.000 0.482 267 V N 3.366 123.561 119.914 0.469 0.000 2.720 267 V HA -0.270 3.843 4.120 -0.012 0.000 0.256 267 V C 1.621 177.728 176.094 0.021 0.000 1.082 267 V CA 2.575 65.054 62.300 0.298 0.000 1.101 267 V CB -0.413 31.662 31.823 0.421 0.000 0.693 267 V HN 0.708 nan 8.190 nan 0.000 0.479 268 D N -1.881 118.524 120.400 0.008 0.000 2.349 268 D HA -0.032 4.601 4.640 -0.012 0.000 0.224 268 D C 0.747 177.006 176.300 -0.068 0.000 1.029 268 D CA 0.718 54.566 54.000 -0.253 0.000 0.879 268 D CB -0.222 40.512 40.800 -0.111 0.000 0.906 268 D HN 0.496 nan 8.370 nan 0.000 0.528 269 D N -1.083 119.368 120.400 0.085 0.000 3.070 269 D HA -0.136 4.496 4.640 -0.012 0.000 0.210 269 D C -0.663 175.741 176.300 0.174 0.000 1.103 269 D CA 0.957 55.032 54.000 0.126 0.000 0.980 269 D CB -2.199 38.637 40.800 0.060 0.000 1.100 269 D HN 0.275 nan 8.370 nan 0.000 0.423 270 T N 2.317 117.003 114.554 0.220 0.000 2.831 270 T HA 0.253 4.596 4.350 -0.012 0.000 0.291 270 T C -2.188 172.759 174.700 0.411 0.000 0.981 270 T CA -0.534 61.715 62.100 0.248 0.000 1.174 270 T CB 0.949 69.895 68.868 0.130 0.000 0.929 270 T HN -0.044 nan 8.240 nan 0.000 0.532 271 P HA 0.071 nan 4.420 nan 0.000 0.262 271 P C -0.488 177.072 177.300 0.434 0.000 1.182 271 P CA -0.271 63.014 63.100 0.308 0.000 0.761 271 P CB 0.207 32.029 31.700 0.205 0.000 0.795 272 F N 3.724 123.832 119.950 0.263 0.000 2.438 272 F HA 0.248 4.764 4.527 -0.018 0.000 0.356 272 F C 0.703 176.644 175.800 0.236 0.000 1.099 272 F CA -0.303 57.837 58.000 0.233 0.000 1.185 272 F CB 0.384 39.401 39.000 0.030 0.000 1.115 272 F HN 0.167 nan 8.300 nan 0.000 0.526 273 N N 6.246 124.783 118.700 -0.271 0.000 2.678 273 N HA 0.071 4.804 4.740 -0.012 0.000 0.231 273 N C 0.842 176.204 175.510 -0.248 0.000 1.038 273 N CA -0.055 52.917 53.050 -0.130 0.000 0.932 273 N CB 0.833 39.311 38.487 -0.016 0.000 1.176 273 N HN 0.840 nan 8.380 nan 0.000 0.511 274 K N 2.167 122.602 120.400 0.057 0.000 2.063 274 K HA -0.086 4.227 4.320 -0.012 0.000 0.208 274 K C 1.245 177.940 176.600 0.158 0.000 1.048 274 K CA 1.307 57.761 56.287 0.278 0.000 0.928 274 K CB 0.175 32.911 32.500 0.393 0.000 0.713 274 K HN 0.264 nan 8.250 nan 0.000 0.442 275 V N 1.349 121.315 119.914 0.088 0.000 2.295 275 V HA -0.232 3.881 4.120 -0.012 0.000 0.246 275 V C 2.188 178.270 176.094 -0.021 0.000 1.049 275 V CA 1.697 64.022 62.300 0.042 0.000 1.024 275 V CB -0.402 31.440 31.823 0.032 0.000 0.648 275 V HN 0.432 nan 8.190 nan 0.000 0.447 276 Q N -0.700 119.069 119.800 -0.051 0.000 2.444 276 Q HA 0.074 4.407 4.340 -0.012 0.000 0.206 276 Q C 2.063 177.907 176.000 -0.260 0.000 0.948 276 Q CA 0.572 56.297 55.803 -0.130 0.000 0.946 276 Q CB 0.340 29.041 28.738 -0.061 0.000 1.027 276 Q HN 0.569 nan 8.270 nan 0.000 0.513 277 S N -0.047 115.568 115.700 -0.141 0.000 2.524 277 S HA -0.014 4.449 4.470 -0.012 0.000 0.215 277 S C 1.934 176.496 174.600 -0.063 0.000 0.986 277 S CA 0.349 58.481 58.200 -0.112 0.000 0.911 277 S CB 0.398 63.674 63.200 0.127 0.000 0.805 277 S HN 0.361 nan 8.310 nan 0.000 0.501 278 V N 2.666 122.604 119.914 0.039 0.000 2.490 278 V HA -0.187 3.925 4.120 -0.012 0.000 0.250 278 V C 2.189 178.271 176.094 -0.020 0.000 1.061 278 V CA 1.780 64.174 62.300 0.157 0.000 1.064 278 V CB -0.997 30.876 31.823 0.084 0.000 0.670 278 V HN 0.576 nan 8.190 nan 0.000 0.461 279 R N -0.868 119.462 120.500 -0.284 0.000 2.237 279 R HA 0.010 4.343 4.340 -0.012 0.000 0.219 279 R C 1.717 177.799 176.300 -0.364 0.000 1.080 279 R CA 1.619 57.508 56.100 -0.351 0.000 0.995 279 R CB -0.596 29.428 30.300 -0.459 0.000 0.875 279 R HN 0.492 nan 8.270 nan 0.000 0.462 280 F N -0.455 119.228 119.950 -0.446 0.000 2.714 280 F HA 0.277 4.796 4.527 -0.014 0.000 0.294 280 F C 0.349 175.596 175.800 -0.922 0.000 1.120 280 F CA -1.371 56.077 58.000 -0.919 0.000 1.398 280 F CB -0.269 37.681 39.000 -1.750 0.000 1.120 280 F HN -0.078 nan 8.300 nan 0.000 0.589 281 W N 1.191 122.332 121.300 -0.266 0.000 2.272 281 W HA 0.402 5.070 4.660 0.013 0.000 0.318 281 W C 0.291 176.776 176.519 -0.057 0.000 1.255 281 W CA -0.699 56.608 57.345 -0.063 0.000 1.200 281 W CB 0.301 29.771 29.460 0.017 0.000 1.170 281 W HN -0.284 nan 8.180 nan 0.000 0.549 282 I N 5.785 126.511 120.570 0.260 0.000 2.826 282 I HA -0.090 4.073 4.170 -0.012 0.000 0.295 282 I C -1.624 174.572 176.117 0.133 0.000 1.213 282 I CA -1.362 60.022 61.300 0.140 0.000 1.436 282 I CB 0.045 38.119 38.000 0.123 0.000 1.348 282 I HN 0.013 nan 8.210 nan 0.000 0.570 283 P HA -0.020 nan 4.420 nan 0.000 0.262 283 P C 0.782 178.100 177.300 0.031 0.000 1.182 283 P CA 0.897 64.022 63.100 0.041 0.000 0.761 283 P CB 0.535 32.245 31.700 0.017 0.000 0.795 284 G N 1.746 110.551 108.800 0.009 0.000 2.268 284 G HA2 -0.185 3.768 3.960 -0.012 0.000 0.240 284 G HA3 -0.185 3.768 3.960 -0.012 0.000 0.240 284 G C 0.048 174.927 174.900 -0.033 0.000 1.010 284 G CA -0.313 44.781 45.100 -0.010 0.000 0.618 284 G HN 0.531 nan 8.290 nan 0.000 0.516 285 E N 1.798 121.990 120.200 -0.014 0.000 2.277 285 E HA 0.487 4.829 4.350 -0.012 0.000 0.274 285 E C -2.583 173.766 176.600 -0.419 0.000 1.022 285 E CA -1.892 54.469 56.400 -0.065 0.000 0.853 285 E CB 1.593 31.387 29.700 0.157 0.000 1.086 285 E HN 0.246 nan 8.360 nan 0.000 0.397 286 P HA 0.115 nan 4.420 nan 0.000 0.287 286 P C 0.164 177.373 177.300 -0.151 0.000 1.281 286 P CA -0.322 62.519 63.100 -0.432 0.000 0.781 286 P CB 0.478 31.835 31.700 -0.572 0.000 0.903 287 N N 2.555 121.233 118.700 -0.037 0.000 2.325 287 N HA -0.070 4.662 4.740 -0.012 0.000 0.182 287 N C 0.216 175.738 175.510 0.019 0.000 1.088 287 N CA 0.026 53.070 53.050 -0.010 0.000 0.879 287 N CB -0.878 37.611 38.487 0.003 0.000 0.983 287 N HN 0.223 nan 8.380 nan 0.000 0.471 288 N N 0.407 119.137 118.700 0.051 0.000 2.671 288 N HA -0.195 4.538 4.740 -0.012 0.000 0.261 288 N C -0.816 174.708 175.510 0.024 0.000 1.053 288 N CA 0.722 53.802 53.050 0.050 0.000 0.732 288 N CB -1.490 37.029 38.487 0.053 0.000 0.887 288 N HN 0.588 nan 8.380 nan 0.000 0.546 289 A N 0.901 123.739 122.820 0.029 0.000 2.496 289 A HA 0.493 4.805 4.320 -0.012 0.000 0.278 289 A C 1.726 179.315 177.584 0.009 0.000 1.137 289 A CA 0.833 52.883 52.037 0.023 0.000 0.805 289 A CB -0.680 18.341 19.000 0.035 0.000 1.077 289 A HN 1.668 nan 8.150 nan 0.000 0.513 290 G N 2.594 111.398 108.800 0.007 0.000 2.143 290 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.249 290 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.249 290 G C 0.372 175.270 174.900 -0.003 0.000 0.981 290 G CA 0.254 45.355 45.100 0.002 0.000 0.665 290 G HN 1.354 nan 8.290 nan 0.000 0.528 291 N N -1.125 117.575 118.700 0.001 0.000 2.714 291 N HA -0.199 4.534 4.740 -0.012 0.000 0.250 291 N C 0.508 176.015 175.510 -0.005 0.000 1.117 291 N CA 1.622 54.685 53.050 0.022 0.000 0.719 291 N CB -1.016 37.492 38.487 0.034 0.000 1.081 291 N HN 0.789 nan 8.380 nan 0.000 0.557 292 N N 0.441 119.052 118.700 -0.149 0.000 2.240 292 N HA 0.070 4.803 4.740 -0.012 0.000 0.240 292 N C -1.100 174.040 175.510 -0.616 0.000 1.277 292 N CA 0.025 52.868 53.050 -0.345 0.000 0.873 292 N CB 0.623 39.039 38.487 -0.118 0.000 1.222 292 N HN 0.198 nan 8.380 nan 0.000 0.507 293 E N 0.626 120.512 120.200 -0.523 0.000 2.167 293 E HA 0.149 4.491 4.350 -0.012 0.000 0.247 293 E C -0.469 176.043 176.600 -0.148 0.000 0.961 293 E CA -0.307 55.964 56.400 -0.214 0.000 0.797 293 E CB 0.294 30.024 29.700 0.049 0.000 1.182 293 E HN 0.380 nan 8.360 nan 0.000 0.437 294 H N 0.049 119.127 119.070 0.014 0.000 2.528 294 H HA 0.242 4.790 4.556 -0.014 0.000 0.282 294 H C 0.010 175.214 175.328 -0.206 0.000 1.097 294 H CA -0.364 55.559 56.048 -0.209 0.000 1.121 294 H CB 0.129 29.712 29.762 -0.298 0.000 1.590 294 H HN 0.274 nan 8.280 nan 0.000 0.553 295 c N -0.191 118.503 118.600 0.156 0.000 3.080 295 c HA 0.805 5.368 4.570 -0.012 0.000 0.307 295 c C 0.796 175.187 174.090 0.501 0.000 1.311 295 c CA -0.780 55.587 56.329 0.063 0.000 1.533 295 c CB 2.013 44.189 42.510 -0.557 0.000 1.970 295 c HN 0.609 nan 8.230 nan 0.000 0.467 296 G N 1.458 110.521 108.800 0.438 0.000 2.542 296 G HA2 0.685 4.638 3.960 -0.012 0.000 0.311 296 G HA3 0.685 4.638 3.960 -0.012 0.000 0.311 296 G C -1.324 173.831 174.900 0.425 0.000 1.298 296 G CA -0.413 44.873 45.100 0.309 0.000 0.973 296 G HN 0.907 nan 8.290 nan 0.000 0.487 297 N N -0.145 118.675 118.700 0.200 0.000 2.453 297 N HA 0.603 5.336 4.740 -0.012 0.000 0.290 297 N C -0.930 174.605 175.510 0.041 0.000 1.250 297 N CA -1.023 52.079 53.050 0.086 0.000 0.815 297 N CB 1.670 39.965 38.487 -0.319 0.000 1.381 297 N HN 0.351 nan 8.380 nan 0.000 0.510 298 I N 0.422 121.049 120.570 0.095 0.000 2.325 298 I HA 0.196 4.358 4.170 -0.012 0.000 0.291 298 I C 1.133 177.292 176.117 0.070 0.000 1.019 298 I CA -0.215 61.191 61.300 0.176 0.000 1.302 298 I CB 1.277 39.410 38.000 0.222 0.000 1.401 298 I HN 0.788 nan 8.210 nan 0.000 0.485 299 K N 5.255 125.687 120.400 0.053 0.000 2.353 299 K HA 0.377 4.690 4.320 -0.012 0.000 0.206 299 K C 0.565 177.164 176.600 -0.002 0.000 1.191 299 K CA 0.074 56.348 56.287 -0.021 0.000 0.897 299 K CB 0.510 32.984 32.500 -0.044 0.000 1.283 299 K HN 0.641 nan 8.250 nan 0.000 0.477 300 A N 2.387 125.204 122.820 -0.005 0.000 2.304 300 A HA 0.426 4.739 4.320 -0.012 0.000 0.301 300 A C -2.463 175.058 177.584 -0.105 0.000 1.132 300 A CA -1.527 50.478 52.037 -0.053 0.000 0.819 300 A CB 0.334 19.291 19.000 -0.072 0.000 1.094 300 A HN 0.231 nan 8.150 nan 0.000 0.492 301 P HA 0.256 nan 4.420 nan 0.000 0.232 301 P C -0.656 176.165 177.300 -0.798 0.000 1.814 301 P CA 0.256 63.229 63.100 -0.212 0.000 1.085 301 P CB 0.314 32.022 31.700 0.013 0.000 1.901 302 S N 1.630 116.531 115.700 -1.332 0.000 2.567 302 S HA 0.268 4.731 4.470 -0.012 0.000 0.270 302 S C 0.864 174.971 174.600 -0.822 0.000 1.152 302 S CA -0.672 56.877 58.200 -1.085 0.000 0.835 302 S CB 0.648 63.590 63.200 -0.430 0.000 1.115 302 S HN 0.097 nan 8.310 nan 0.000 0.459 303 L N 1.345 122.364 121.223 -0.340 0.000 2.081 303 L HA -0.070 4.263 4.340 -0.012 0.000 0.212 303 L C 0.847 177.683 176.870 -0.057 0.000 1.080 303 L CA 1.295 56.129 54.840 -0.009 0.000 0.754 303 L CB -0.251 41.874 42.059 0.111 0.000 0.893 303 L HN 0.675 nan 8.230 nan 0.000 0.433 304 Q N -0.583 119.145 119.800 -0.120 0.000 2.431 304 Q HA 0.186 4.518 4.340 -0.012 0.000 0.234 304 Q C 0.458 176.378 176.000 -0.134 0.000 1.203 304 Q CA 0.408 56.144 55.803 -0.111 0.000 0.902 304 Q CB 0.989 29.689 28.738 -0.064 0.000 1.455 304 Q HN 0.274 nan 8.270 nan 0.000 0.515 305 A N 2.356 125.076 122.820 -0.167 0.000 2.226 305 A HA 0.160 4.473 4.320 -0.012 0.000 0.207 305 A C -0.583 177.085 177.584 0.140 0.000 1.293 305 A CA -0.298 51.703 52.037 -0.058 0.000 0.968 305 A CB 0.508 19.484 19.000 -0.040 0.000 1.044 305 A HN 0.522 nan 8.150 nan 0.000 0.493 306 W N 0.850 122.125 121.300 -0.042 0.000 2.315 306 W HA 0.618 5.268 4.660 -0.017 0.000 0.316 306 W C -0.076 176.528 176.519 0.142 0.000 1.211 306 W CA -1.258 56.029 57.345 -0.096 0.000 1.201 306 W CB 0.019 29.137 29.460 -0.570 0.000 1.184 306 W HN 0.302 nan 8.180 nan 0.000 0.544 307 N N 2.159 121.063 118.700 0.341 0.000 2.238 307 N HA 0.185 4.917 4.740 -0.012 0.000 0.302 307 N C -1.162 174.541 175.510 0.322 0.000 1.072 307 N CA -0.490 52.749 53.050 0.315 0.000 0.792 307 N CB 1.381 39.945 38.487 0.127 0.000 1.425 307 N HN 0.333 nan 8.380 nan 0.000 0.478 308 D N 1.649 122.264 120.400 0.359 0.000 2.264 308 D HA 0.607 5.239 4.640 -0.012 0.000 0.249 308 D C -0.814 175.652 176.300 0.276 0.000 1.070 308 D CA -0.558 53.658 54.000 0.360 0.000 0.912 308 D CB 1.531 42.595 40.800 0.440 0.000 1.193 308 D HN 0.580 nan 8.370 nan 0.000 0.427 309 A N 1.870 124.897 122.820 0.345 0.000 2.610 309 A HA 0.614 4.927 4.320 -0.012 0.000 0.291 309 A C -3.014 174.807 177.584 0.395 0.000 1.086 309 A CA -1.495 50.734 52.037 0.319 0.000 0.677 309 A CB 1.296 20.463 19.000 0.279 0.000 1.278 309 A HN 0.415 nan 8.150 nan 0.000 0.414 310 P HA 0.234 nan 4.420 nan 0.000 0.267 310 P C 0.647 178.183 177.300 0.393 0.000 1.205 310 P CA -0.218 63.012 63.100 0.217 0.000 0.765 310 P CB 0.359 32.144 31.700 0.141 0.000 0.828 311 c N 1.526 120.232 118.600 0.178 0.000 2.409 311 c HA -0.104 4.459 4.570 -0.012 0.000 0.284 311 c C 1.760 175.984 174.090 0.223 0.000 1.354 311 c CA 0.938 57.306 56.329 0.066 0.000 1.787 311 c CB -1.271 41.169 42.510 -0.116 0.000 1.900 311 c HN 0.600 nan 8.230 nan 0.000 0.520 312 D N 0.203 120.734 120.400 0.219 0.000 2.349 312 D HA 0.046 4.679 4.640 -0.012 0.000 0.215 312 D C 0.790 177.224 176.300 0.224 0.000 1.016 312 D CA 0.749 54.865 54.000 0.194 0.000 0.870 312 D CB 0.002 40.871 40.800 0.116 0.000 0.917 312 D HN 0.401 nan 8.370 nan 0.000 0.524 313 K N 0.922 121.515 120.400 0.322 0.000 2.185 313 K HA 0.198 4.511 4.320 -0.012 0.000 0.271 313 K C -0.079 176.580 176.600 0.098 0.000 1.013 313 K CA -0.265 56.106 56.287 0.139 0.000 0.943 313 K CB 0.908 33.455 32.500 0.078 0.000 0.998 313 K HN -0.083 nan 8.250 nan 0.000 0.468 314 T N 0.174 114.559 114.554 -0.280 0.000 2.799 314 T HA 0.671 5.014 4.350 -0.012 0.000 0.286 314 T C -0.501 173.756 174.700 -0.737 0.000 0.973 314 T CA -0.579 61.398 62.100 -0.204 0.000 1.035 314 T CB 0.077 68.892 68.868 -0.088 0.000 0.932 314 T HN 0.216 nan 8.240 nan 0.000 0.469 315 F N 0.680 120.611 119.950 -0.032 0.000 2.643 315 F HA 0.560 5.081 4.527 -0.010 0.000 0.314 315 F C 0.093 175.890 175.800 -0.005 0.000 1.096 315 F CA -1.614 56.238 58.000 -0.247 0.000 0.953 315 F CB 1.380 39.945 39.000 -0.725 0.000 1.345 315 F HN 0.493 nan 8.300 nan 0.000 0.468 316 L N 1.335 122.595 121.223 0.062 0.000 2.461 316 L HA 0.331 4.664 4.340 -0.012 0.000 0.259 316 L C -0.590 176.452 176.870 0.288 0.000 1.248 316 L CA 0.078 54.912 54.840 -0.010 0.000 0.823 316 L CB 0.047 41.843 42.059 -0.438 0.000 1.111 316 L HN 0.632 nan 8.230 nan 0.000 0.516 317 F N -1.791 118.338 119.950 0.297 0.000 2.713 317 F HA 0.726 5.245 4.527 -0.014 0.000 0.311 317 F C -1.204 174.710 175.800 0.190 0.000 1.141 317 F CA -1.254 56.950 58.000 0.341 0.000 0.939 317 F CB 1.095 40.268 39.000 0.288 0.000 1.325 317 F HN 0.046 nan 8.300 nan 0.000 0.453 318 I N 2.239 122.959 120.570 0.250 0.000 2.418 318 I HA 0.453 4.616 4.170 -0.012 0.000 0.287 318 I C -0.879 175.326 176.117 0.146 0.000 1.008 318 I CA -0.577 60.650 61.300 -0.121 0.000 1.104 318 I CB 1.592 39.308 38.000 -0.473 0.000 1.264 318 I HN 0.731 nan 8.210 nan 0.000 0.438 319 c N 4.814 123.538 118.600 0.206 0.000 2.398 319 c HA 0.494 5.057 4.570 -0.012 0.000 0.364 319 c C 0.281 174.540 174.090 0.282 0.000 1.219 319 c CA -0.701 55.800 56.329 0.287 0.000 2.312 319 c CB 1.023 43.767 42.510 0.390 0.000 2.428 319 c HN 0.674 nan 8.230 nan 0.000 0.564 320 K N 1.732 122.270 120.400 0.231 0.000 2.507 320 K HA 0.478 4.791 4.320 -0.012 0.000 0.252 320 K C -1.025 175.622 176.600 0.079 0.000 0.943 320 K CA -0.364 55.940 56.287 0.028 0.000 0.808 320 K CB 0.971 33.428 32.500 -0.072 0.000 1.142 320 K HN 0.802 nan 8.250 nan 0.000 0.426 321 R N 5.250 125.785 120.500 0.059 0.000 2.409 321 R HA 0.382 4.715 4.340 -0.012 0.000 0.313 321 R C -2.569 173.731 176.300 -0.000 0.000 0.953 321 R CA -1.935 54.154 56.100 -0.018 0.000 0.849 321 R CB 1.427 31.573 30.300 -0.256 0.000 1.171 321 R HN 0.374 nan 8.270 nan 0.000 0.458 322 P HA -0.145 nan 4.420 nan 0.000 0.265 322 P C -1.393 175.972 177.300 0.107 0.000 1.187 322 P CA 0.265 63.381 63.100 0.027 0.000 0.766 322 P CB 0.225 31.930 31.700 0.009 0.000 0.820 323 Y N 3.764 124.086 120.300 0.037 0.000 2.336 323 Y HA 0.358 4.900 4.550 -0.013 0.000 0.335 323 Y C -0.607 175.338 175.900 0.075 0.000 1.046 323 Y CA -0.226 57.953 58.100 0.131 0.000 1.198 323 Y CB 0.643 39.181 38.460 0.129 0.000 1.182 323 Y HN 0.048 nan 8.280 nan 0.000 0.502 324 V N 9.363 128.945 119.914 -0.553 0.000 2.334 324 V HA 0.329 4.441 4.120 -0.012 0.000 0.281 324 V C -1.751 173.933 176.094 -0.685 0.000 1.016 324 V CA -1.603 60.429 62.300 -0.445 0.000 0.832 324 V CB 0.827 32.501 31.823 -0.248 0.000 0.999 324 V HN 0.806 nan 8.190 nan 0.000 0.439 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.979 63.100 -0.201 0.000 0.800 325 P CB 0.000 31.699 31.700 -0.001 0.000 0.726