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 2acf_1_D DATA FIRST_RESID 180 DATA SEQUENCE HHHMPVNQFT GYLKLTDNVA IKCVDIVKEA QSANPMVIVN AANIHLKHGG DATA SEQUENCE GVAGALNKAT NGAMQKESDD YIKLNGPLTV GGSCLLSGHN LAKKCLHVVG DATA SEQUENCE PNLNAGEDIQ LLKAAYENFN SQDILLAPLL SAGIFGAKPL QSLQVCVQTV DATA SEQUENCE RTQVYIAVND KALYEQVVMD YLDNLKPRV 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 180 H HA 0.000 nan 4.556 nan 0.000 0.296 180 H C 0.000 175.159 175.328 -0.282 0.000 0.993 180 H CA 0.000 55.948 56.048 -0.166 0.000 1.023 180 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 181 H N -1.355 117.717 119.070 0.004 0.000 2.916 181 H HA 0.232 4.788 4.556 -0.001 0.000 0.229 181 H C -0.266 174.960 175.328 -0.171 0.000 0.917 181 H CA -0.102 55.843 56.048 -0.171 0.000 1.048 181 H CB 0.797 30.397 29.762 -0.270 0.000 1.417 181 H HN 0.246 nan 8.280 nan 0.000 0.445 182 H N 0.992 120.175 119.070 0.187 0.000 2.580 182 H HA 0.279 4.835 4.556 0.000 0.000 0.322 182 H C -0.081 175.278 175.328 0.050 0.000 1.082 182 H CA 0.266 56.371 56.048 0.095 0.000 1.383 182 H CB 1.016 30.818 29.762 0.067 0.000 1.450 182 H HN 0.170 nan 8.280 nan 0.000 0.505 183 M N 2.359 122.041 119.600 0.137 0.000 2.658 183 M HA 0.342 4.822 4.480 -0.000 0.000 0.295 183 M C -2.345 173.974 176.300 0.032 0.000 1.248 183 M CA -2.450 52.887 55.300 0.062 0.000 0.843 183 M CB 1.490 34.102 32.600 0.019 0.000 1.749 183 M HN 0.304 nan 8.290 nan 0.000 0.464 184 P HA 0.239 nan 4.420 nan 0.000 0.269 184 P C -0.733 176.537 177.300 -0.049 0.000 1.209 184 P CA -0.465 62.622 63.100 -0.021 0.000 0.776 184 P CB 0.265 31.945 31.700 -0.033 0.000 0.876 185 V N -1.209 118.675 119.914 -0.050 0.000 2.966 185 V HA 0.521 4.641 4.120 -0.000 0.000 0.317 185 V C 0.183 176.202 176.094 -0.125 0.000 1.070 185 V CA -1.050 61.202 62.300 -0.080 0.000 1.008 185 V CB 1.073 32.873 31.823 -0.038 0.000 1.070 185 V HN 0.612 nan 8.190 nan 0.000 0.457 186 N N 1.005 119.576 118.700 -0.214 0.000 2.738 186 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 186 N C -0.210 175.032 175.510 -0.447 0.000 1.047 186 N CA 0.915 53.787 53.050 -0.297 0.000 0.707 186 N CB -0.866 37.679 38.487 0.097 0.000 0.937 186 N HN 0.890 nan 8.380 nan 0.000 0.545 187 Q N 0.138 119.584 119.800 -0.590 0.000 2.835 187 Q HA 0.225 4.565 4.340 -0.000 0.000 0.235 187 Q C -0.226 175.471 176.000 -0.505 0.000 1.313 187 Q CA 0.136 55.705 55.803 -0.389 0.000 1.053 187 Q CB -0.431 28.159 28.738 -0.247 0.000 1.443 187 Q HN 0.240 nan 8.270 nan 0.000 0.576 188 F N 0.682 120.485 119.950 -0.246 0.000 2.411 188 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 188 F C 0.949 176.718 175.800 -0.052 0.000 1.117 188 F CA -0.307 57.505 58.000 -0.314 0.000 1.139 188 F CB 1.588 39.861 39.000 -1.212 0.000 1.120 188 F HN -0.025 nan 8.300 nan 0.000 0.493 189 T N 0.943 115.684 114.554 0.312 0.000 2.883 189 T HA 0.540 4.890 4.350 -0.000 0.000 0.301 189 T C 0.335 175.153 174.700 0.195 0.000 1.158 189 T CA -0.033 62.204 62.100 0.228 0.000 1.007 189 T CB 1.445 70.362 68.868 0.082 0.000 1.186 189 T HN 1.048 nan 8.240 nan 0.000 0.499 190 G N 1.399 110.276 108.800 0.129 0.000 2.143 190 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 190 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 190 G C -0.306 174.562 174.900 -0.054 0.000 0.991 190 G CA 0.396 45.498 45.100 0.003 0.000 0.689 190 G HN 0.715 nan 8.290 nan 0.000 0.522 191 Y N -1.232 119.131 120.300 0.106 0.000 2.301 191 Y HA 0.603 5.152 4.550 -0.000 0.000 0.325 191 Y C 0.638 176.614 175.900 0.126 0.000 1.203 191 Y CA -1.023 57.162 58.100 0.142 0.000 1.255 191 Y CB 1.319 39.919 38.460 0.233 0.000 1.232 191 Y HN 0.202 nan 8.280 nan 0.000 0.501 192 L N 4.229 125.614 121.223 0.269 0.000 2.265 192 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 192 L C -0.165 176.800 176.870 0.158 0.000 1.058 192 L CA -0.600 54.353 54.840 0.189 0.000 0.809 192 L CB 0.377 42.538 42.059 0.170 0.000 1.179 192 L HN 0.533 nan 8.230 nan 0.000 0.429 193 K N 4.763 125.231 120.400 0.114 0.000 2.349 193 K HA 0.194 4.514 4.320 -0.000 0.000 0.288 193 K C 0.331 176.949 176.600 0.031 0.000 1.058 193 K CA -0.135 56.185 56.287 0.055 0.000 0.953 193 K CB 0.581 33.110 32.500 0.048 0.000 0.997 193 K HN 0.853 nan 8.250 nan 0.000 0.477 194 L N 2.595 123.808 121.223 -0.017 0.000 2.269 194 L HA 0.075 4.415 4.340 -0.000 0.000 0.200 194 L C 1.123 178.005 176.870 0.020 0.000 1.069 194 L CA 0.496 55.328 54.840 -0.014 0.000 0.804 194 L CB 0.081 42.024 42.059 -0.193 0.000 0.987 194 L HN 0.805 nan 8.230 nan 0.000 0.468 195 T N -6.125 108.411 114.554 -0.031 0.000 2.778 195 T HA 0.224 4.574 4.350 -0.000 0.000 0.293 195 T C 0.115 174.784 174.700 -0.052 0.000 1.144 195 T CA -0.655 61.433 62.100 -0.021 0.000 1.010 195 T CB 1.513 70.368 68.868 -0.022 0.000 1.325 195 T HN -0.179 nan 8.240 nan 0.000 0.515 196 D N 0.423 120.797 120.400 -0.043 0.000 2.311 196 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 196 D C 1.285 177.528 176.300 -0.095 0.000 0.972 196 D CA 0.991 54.958 54.000 -0.055 0.000 0.887 196 D CB -0.040 40.739 40.800 -0.036 0.000 0.915 196 D HN 0.492 nan 8.370 nan 0.000 0.497 197 N N -0.524 118.110 118.700 -0.111 0.000 2.294 197 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 197 N C -0.242 175.138 175.510 -0.217 0.000 1.107 197 N CA 0.149 53.112 53.050 -0.144 0.000 0.884 197 N CB 2.126 40.552 38.487 -0.102 0.000 1.030 197 N HN -0.029 nan 8.380 nan 0.000 0.482 198 V N 0.936 120.720 119.914 -0.217 0.000 2.623 198 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 198 V C -0.685 175.269 176.094 -0.233 0.000 1.054 198 V CA -0.991 61.161 62.300 -0.246 0.000 0.882 198 V CB 1.684 33.385 31.823 -0.204 0.000 1.002 198 V HN 0.144 nan 8.190 nan 0.000 0.424 199 A N 4.894 127.547 122.820 -0.279 0.000 2.423 199 A HA 1.002 5.322 4.320 -0.000 0.000 0.304 199 A C -1.250 176.421 177.584 0.144 0.000 1.104 199 A CA -0.679 51.312 52.037 -0.077 0.000 0.757 199 A CB 1.903 20.849 19.000 -0.089 0.000 1.313 199 A HN 0.904 nan 8.150 nan 0.000 0.423 200 I N 0.100 120.881 120.570 0.353 0.000 2.802 200 I HA 0.662 4.832 4.170 -0.000 0.000 0.298 200 I C -1.010 175.320 176.117 0.355 0.000 1.176 200 I CA -0.552 60.980 61.300 0.385 0.000 1.025 200 I CB 2.016 40.143 38.000 0.211 0.000 1.243 200 I HN 0.780 nan 8.210 nan 0.000 0.424 201 K N 5.644 126.121 120.400 0.128 0.000 2.551 201 K HA 0.415 4.735 4.320 -0.000 0.000 0.269 201 K C -1.887 174.408 176.600 -0.508 0.000 0.949 201 K CA -0.658 55.415 56.287 -0.356 0.000 0.849 201 K CB 1.961 33.924 32.500 -0.894 0.000 1.411 201 K HN 0.689 nan 8.250 nan 0.000 0.432 202 C N 4.082 122.816 119.300 -0.943 0.000 2.281 202 C HA 0.767 5.227 4.460 -0.000 0.000 0.336 202 C C -0.596 174.180 174.990 -0.357 0.000 1.217 202 C CA -0.028 58.582 59.018 -0.680 0.000 1.730 202 C CB -0.796 26.466 27.740 -0.796 0.000 2.338 202 C HN 0.507 nan 8.230 nan 0.000 0.521 203 V N 6.425 126.215 119.914 -0.207 0.000 3.108 203 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 203 V C -1.094 174.959 176.094 -0.068 0.000 1.436 203 V CA -0.530 61.689 62.300 -0.136 0.000 1.001 203 V CB 1.958 33.693 31.823 -0.146 0.000 1.141 203 V HN 0.892 nan 8.190 nan 0.000 0.443 204 D N 4.140 124.510 120.400 -0.050 0.000 2.383 204 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 204 D C 1.107 177.400 176.300 -0.011 0.000 1.166 204 D CA 0.093 54.077 54.000 -0.027 0.000 0.879 204 D CB 1.508 42.292 40.800 -0.026 0.000 1.164 204 D HN 0.662 nan 8.370 nan 0.000 0.462 205 I N 3.946 124.518 120.570 0.002 0.000 2.361 205 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 205 I C 1.893 178.016 176.117 0.010 0.000 1.133 205 I CA 0.737 62.050 61.300 0.021 0.000 1.413 205 I CB 0.364 38.377 38.000 0.022 0.000 1.073 205 I HN 0.322 nan 8.210 nan 0.000 0.424 206 V N 0.954 120.864 119.914 -0.006 0.000 2.307 206 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 206 V C 2.397 178.483 176.094 -0.013 0.000 1.045 206 V CA 1.862 64.155 62.300 -0.012 0.000 1.024 206 V CB -0.689 31.124 31.823 -0.017 0.000 0.651 206 V HN 0.372 nan 8.190 nan 0.000 0.449 207 K N -0.184 120.206 120.400 -0.016 0.000 2.057 207 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 207 K C 2.215 178.802 176.600 -0.021 0.000 1.049 207 K CA 1.751 58.025 56.287 -0.023 0.000 0.931 207 K CB -0.148 32.335 32.500 -0.028 0.000 0.714 207 K HN 0.405 nan 8.250 nan 0.000 0.440 208 E N 1.002 121.199 120.200 -0.004 0.000 2.077 208 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 208 E C 1.721 178.324 176.600 0.006 0.000 0.989 208 E CA 1.448 57.859 56.400 0.018 0.000 0.800 208 E CB -0.133 29.615 29.700 0.079 0.000 0.746 208 E HN 0.281 nan 8.360 nan 0.000 0.452 209 A N 0.349 123.174 122.820 0.009 0.000 1.902 209 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 209 A C 2.147 179.703 177.584 -0.047 0.000 1.181 209 A CA 1.800 53.829 52.037 -0.013 0.000 0.623 209 A CB -0.627 18.370 19.000 -0.005 0.000 0.818 209 A HN 0.381 nan 8.150 nan 0.000 0.443 210 Q N -0.292 119.484 119.800 -0.039 0.000 2.124 210 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 210 Q C 2.439 178.402 176.000 -0.063 0.000 0.977 210 Q CA 1.751 57.527 55.803 -0.044 0.000 0.850 210 Q CB -0.171 28.546 28.738 -0.034 0.000 0.901 210 Q HN 0.674 nan 8.270 nan 0.000 0.429 211 S N 0.528 116.186 115.700 -0.069 0.000 2.345 211 S HA -0.078 4.392 4.470 -0.000 0.000 0.219 211 S C 1.966 176.480 174.600 -0.143 0.000 1.031 211 S CA 1.072 59.220 58.200 -0.087 0.000 0.984 211 S CB -0.163 62.994 63.200 -0.072 0.000 0.874 211 S HN 0.488 nan 8.310 nan 0.000 0.451 212 A N 0.870 123.566 122.820 -0.207 0.000 2.123 212 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 212 A C 0.814 178.159 177.584 -0.397 0.000 1.152 212 A CA 0.167 51.952 52.037 -0.419 0.000 0.728 212 A CB -0.685 17.890 19.000 -0.709 0.000 0.814 212 A HN 0.649 nan 8.150 nan 0.000 0.464 213 N N -0.426 118.138 118.700 -0.226 0.000 2.688 213 N HA -0.116 4.624 4.740 -0.000 0.000 0.258 213 N C -2.574 172.834 175.510 -0.169 0.000 1.016 213 N CA 0.166 53.123 53.050 -0.156 0.000 0.747 213 N CB -0.411 38.003 38.487 -0.122 0.000 0.895 213 N HN 0.253 nan 8.380 nan 0.000 0.543 214 P HA -0.013 nan 4.420 nan 0.000 0.272 214 P C 0.963 178.259 177.300 -0.007 0.000 1.223 214 P CA -0.288 62.780 63.100 -0.053 0.000 0.784 214 P CB 0.574 32.329 31.700 0.092 0.000 0.923 215 M N 0.414 120.030 119.600 0.028 0.000 2.419 215 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 215 M C 0.293 176.595 176.300 0.003 0.000 1.082 215 M CA 1.014 56.322 55.300 0.013 0.000 1.119 215 M CB -0.358 32.255 32.600 0.022 0.000 1.398 215 M HN 0.065 nan 8.290 nan 0.000 0.453 216 V N 0.847 120.771 119.914 0.017 0.000 2.668 216 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 216 V C -0.715 175.357 176.094 -0.038 0.000 1.071 216 V CA -0.988 61.292 62.300 -0.032 0.000 0.894 216 V CB 2.985 34.773 31.823 -0.058 0.000 1.008 216 V HN 0.139 nan 8.190 nan 0.000 0.425 217 I N 4.431 124.955 120.570 -0.077 0.000 2.460 217 I HA 0.619 4.789 4.170 -0.000 0.000 0.298 217 I C -0.688 175.317 176.117 -0.186 0.000 0.989 217 I CA -0.686 60.556 61.300 -0.097 0.000 1.173 217 I CB 1.910 39.869 38.000 -0.068 0.000 1.338 217 I HN 0.399 nan 8.210 nan 0.000 0.456 218 V N 6.749 126.534 119.914 -0.215 0.000 2.407 218 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 218 V C -0.014 175.964 176.094 -0.192 0.000 1.037 218 V CA -0.541 61.603 62.300 -0.260 0.000 0.900 218 V CB 1.294 32.893 31.823 -0.374 0.000 0.983 218 V HN 0.709 nan 8.190 nan 0.000 0.459 219 N N 3.663 122.219 118.700 -0.239 0.000 2.456 219 N HA 0.474 5.214 4.740 -0.000 0.000 0.288 219 N C -0.059 175.419 175.510 -0.054 0.000 1.059 219 N CA -0.348 52.599 53.050 -0.172 0.000 0.946 219 N CB 1.697 40.023 38.487 -0.269 0.000 1.150 219 N HN 0.787 nan 8.380 nan 0.000 0.479 220 A N 2.576 125.370 122.820 -0.042 0.000 2.915 220 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 220 A C 0.268 177.840 177.584 -0.021 0.000 1.632 220 A CA -0.457 51.546 52.037 -0.056 0.000 1.337 220 A CB -1.106 17.812 19.000 -0.137 0.000 1.111 220 A HN 0.769 nan 8.150 nan 0.000 0.569 221 A N 2.767 125.643 122.820 0.093 0.000 2.252 221 A HA 0.655 4.975 4.320 -0.000 0.000 0.305 221 A C 0.326 178.041 177.584 0.219 0.000 1.097 221 A CA -0.463 51.693 52.037 0.197 0.000 0.849 221 A CB 0.340 19.501 19.000 0.269 0.000 1.142 221 A HN 0.937 nan 8.150 nan 0.000 0.499 222 N N -1.312 117.520 118.700 0.221 0.000 2.483 222 N HA 0.407 5.147 4.740 -0.000 0.000 0.285 222 N C 0.620 176.161 175.510 0.051 0.000 1.210 222 N CA -0.266 52.909 53.050 0.208 0.000 0.931 222 N CB 0.557 39.197 38.487 0.257 0.000 1.220 222 N HN 0.633 nan 8.380 nan 0.000 0.542 223 I N -3.729 116.789 120.570 -0.088 0.000 2.567 223 I HA -0.127 4.043 4.170 -0.000 0.000 0.257 223 I C 0.521 176.458 176.117 -0.300 0.000 1.184 223 I CA 1.165 62.331 61.300 -0.224 0.000 1.451 223 I CB -0.433 37.370 38.000 -0.327 0.000 1.089 223 I HN 0.462 nan 8.210 nan 0.000 0.441 224 H N 1.986 121.069 119.070 0.022 0.000 2.539 224 H HA 0.351 4.908 4.556 0.000 0.000 0.269 224 H C 1.095 176.382 175.328 -0.068 0.000 0.980 224 H CA 0.015 56.058 56.048 -0.008 0.000 1.152 224 H CB 0.243 29.996 29.762 -0.015 0.000 1.407 224 H HN 0.336 nan 8.280 nan 0.000 0.564 225 L N 1.041 122.240 121.223 -0.040 0.000 3.742 225 L HA -0.252 4.088 4.340 -0.000 0.000 0.431 225 L C -0.424 176.106 176.870 -0.567 0.000 1.220 225 L CA 0.642 55.329 54.840 -0.255 0.000 0.863 225 L CB -1.071 40.858 42.059 -0.217 0.000 1.751 225 L HN 0.098 nan 8.230 nan 0.000 0.922 226 K N 1.000 121.217 120.400 -0.306 0.000 2.268 226 K HA 0.342 4.662 4.320 -0.000 0.000 0.276 226 K C 0.181 176.655 176.600 -0.209 0.000 1.080 226 K CA -0.383 55.750 56.287 -0.256 0.000 0.910 226 K CB 0.686 33.155 32.500 -0.053 0.000 1.163 226 K HN 0.103 nan 8.250 nan 0.000 0.465 227 H N 1.647 120.743 119.070 0.044 0.000 2.726 227 H HA 0.143 4.699 4.556 -0.001 0.000 0.244 227 H C 1.215 176.560 175.328 0.027 0.000 1.669 227 H CA -0.259 55.813 56.048 0.040 0.000 1.293 227 H CB 0.305 30.091 29.762 0.040 0.000 1.640 227 H HN 0.814 nan 8.280 nan 0.000 0.553 228 G N 0.616 109.481 108.800 0.108 0.000 2.656 228 G HA2 0.256 4.216 3.960 -0.000 0.000 0.211 228 G HA3 0.256 4.216 3.960 -0.000 0.000 0.211 228 G C 0.741 175.674 174.900 0.056 0.000 1.137 228 G CA 0.488 45.628 45.100 0.067 0.000 0.802 228 G HN 0.670 nan 8.290 nan 0.000 0.527 229 G N -2.375 106.458 108.800 0.055 0.000 2.663 229 G HA2 0.597 4.557 3.960 -0.000 0.000 0.299 229 G HA3 0.597 4.557 3.960 -0.000 0.000 0.299 229 G C 0.404 175.313 174.900 0.015 0.000 1.372 229 G CA 0.183 45.302 45.100 0.033 0.000 0.781 229 G HN 1.262 nan 8.290 nan 0.000 0.491 230 G N -1.409 107.390 108.800 -0.002 0.000 2.574 230 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.282 230 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.282 230 G C 1.318 176.203 174.900 -0.024 0.000 1.257 230 G CA 1.145 46.230 45.100 -0.025 0.000 0.956 230 G HN 1.550 nan 8.290 nan 0.000 0.560 231 V N 1.009 120.897 119.914 -0.044 0.000 2.287 231 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 231 V C 3.480 179.552 176.094 -0.037 0.000 1.053 231 V CA 3.611 65.887 62.300 -0.040 0.000 1.027 231 V CB -1.449 30.343 31.823 -0.052 0.000 0.646 231 V HN 1.513 nan 8.190 nan 0.000 0.447 232 A N 0.378 123.186 122.820 -0.020 0.000 1.883 232 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 232 A C 2.434 180.033 177.584 0.025 0.000 1.186 232 A CA 2.095 54.136 52.037 0.006 0.000 0.624 232 A CB -1.310 17.787 19.000 0.163 0.000 0.822 232 A HN 0.550 nan 8.150 nan 0.000 0.444 233 G N -0.688 108.142 108.800 0.050 0.000 2.422 233 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 233 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 233 G C 1.722 176.630 174.900 0.013 0.000 1.146 233 G CA 1.474 46.603 45.100 0.048 0.000 0.769 233 G HN 0.814 nan 8.290 nan 0.000 0.547 234 A N 0.614 123.431 122.820 -0.005 0.000 1.898 234 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 234 A C 2.439 180.006 177.584 -0.029 0.000 1.181 234 A CA 1.201 53.229 52.037 -0.015 0.000 0.620 234 A CB -0.379 18.611 19.000 -0.017 0.000 0.819 234 A HN 0.347 nan 8.150 nan 0.000 0.442 235 L N -0.201 120.993 121.223 -0.048 0.000 2.017 235 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 235 L C 2.644 179.470 176.870 -0.073 0.000 1.073 235 L CA 1.800 56.599 54.840 -0.069 0.000 0.745 235 L CB -0.823 41.169 42.059 -0.112 0.000 0.894 235 L HN 0.620 nan 8.230 nan 0.000 0.432 236 N N 0.831 119.487 118.700 -0.073 0.000 2.069 236 N HA -0.279 4.461 4.740 -0.000 0.000 0.191 236 N C 1.980 177.469 175.510 -0.036 0.000 1.031 236 N CA 1.698 54.718 53.050 -0.051 0.000 0.852 236 N CB 0.051 38.558 38.487 0.034 0.000 1.018 236 N HN 0.253 nan 8.380 nan 0.000 0.423 237 K N 0.522 120.911 120.400 -0.018 0.000 2.103 237 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 237 K C 1.947 178.533 176.600 -0.023 0.000 1.048 237 K CA 1.287 57.565 56.287 -0.015 0.000 0.930 237 K CB -0.184 32.312 32.500 -0.007 0.000 0.716 237 K HN 0.244 nan 8.250 nan 0.000 0.444 238 A N 0.416 123.220 122.820 -0.027 0.000 1.972 238 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 238 A C 2.007 179.575 177.584 -0.027 0.000 1.169 238 A CA 2.031 54.054 52.037 -0.024 0.000 0.635 238 A CB -0.884 18.102 19.000 -0.023 0.000 0.810 238 A HN 0.597 nan 8.150 nan 0.000 0.446 239 T N -3.806 110.719 114.554 -0.047 0.000 3.169 239 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 239 T C 0.677 175.337 174.700 -0.067 0.000 1.111 239 T CA 0.532 62.591 62.100 -0.069 0.000 1.010 239 T CB -0.512 68.252 68.868 -0.174 0.000 0.984 239 T HN 0.425 nan 8.240 nan 0.000 0.537 240 N N 0.943 119.617 118.700 -0.043 0.000 2.721 240 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 240 N C 1.065 176.553 175.510 -0.037 0.000 1.072 240 N CA 1.392 54.424 53.050 -0.030 0.000 0.710 240 N CB -1.559 36.916 38.487 -0.019 0.000 0.993 240 N HN 1.083 nan 8.380 nan 0.000 0.547 241 G N -2.508 106.262 108.800 -0.050 0.000 2.176 241 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 241 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 241 G C 1.165 176.018 174.900 -0.078 0.000 0.979 241 G CA 1.163 46.238 45.100 -0.042 0.000 0.641 241 G HN 1.270 nan 8.290 nan 0.000 0.530 242 A N -0.000 122.729 122.820 -0.151 0.000 1.933 242 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 242 A C 2.252 179.593 177.584 -0.406 0.000 1.175 242 A CA 2.381 54.279 52.037 -0.232 0.000 0.628 242 A CB -0.393 18.466 19.000 -0.235 0.000 0.814 242 A HN 1.049 nan 8.150 nan 0.000 0.444 243 M N -1.184 118.102 119.600 -0.522 0.000 2.117 243 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 243 M C 2.296 178.620 176.300 0.041 0.000 1.065 243 M CA 2.361 57.479 55.300 -0.304 0.000 1.114 243 M CB -0.124 32.360 32.600 -0.193 0.000 1.361 243 M HN 0.447 nan 8.290 nan 0.000 0.408 244 Q N 0.780 120.630 119.800 0.082 0.000 2.124 244 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 244 Q C 1.857 177.896 176.000 0.066 0.000 0.977 244 Q CA 1.968 57.854 55.803 0.139 0.000 0.850 244 Q CB -0.185 28.610 28.738 0.095 0.000 0.901 244 Q HN 0.401 nan 8.270 nan 0.000 0.429 245 K N 0.684 121.106 120.400 0.036 0.000 2.026 245 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 245 K C 1.897 178.542 176.600 0.076 0.000 1.048 245 K CA 1.990 58.303 56.287 0.043 0.000 0.929 245 K CB -0.380 32.140 32.500 0.033 0.000 0.713 245 K HN 0.391 nan 8.250 nan 0.000 0.439 246 E N -0.406 119.861 120.200 0.111 0.000 2.072 246 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 246 E C 1.727 178.415 176.600 0.146 0.000 0.985 246 E CA 1.324 57.819 56.400 0.157 0.000 0.801 246 E CB -0.035 29.823 29.700 0.263 0.000 0.750 246 E HN 0.317 nan 8.360 nan 0.000 0.452 247 S N 0.969 116.744 115.700 0.125 0.000 2.382 247 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 247 S C 1.405 176.060 174.600 0.093 0.000 1.027 247 S CA 1.297 59.544 58.200 0.078 0.000 0.991 247 S CB -0.238 63.002 63.200 0.066 0.000 0.823 247 S HN 0.330 nan 8.310 nan 0.000 0.469 248 D N 1.349 121.787 120.400 0.063 0.000 2.144 248 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 248 D C 1.513 177.851 176.300 0.063 0.000 0.978 248 D CA 0.903 54.931 54.000 0.048 0.000 0.833 248 D CB -0.433 40.383 40.800 0.027 0.000 0.961 248 D HN 0.265 nan 8.370 nan 0.000 0.470 249 D N -0.526 119.921 120.400 0.078 0.000 2.144 249 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 249 D C 1.873 178.218 176.300 0.075 0.000 0.978 249 D CA 0.533 54.573 54.000 0.067 0.000 0.833 249 D CB -0.385 40.459 40.800 0.073 0.000 0.961 249 D HN 0.308 nan 8.370 nan 0.000 0.470 250 Y N 1.285 121.591 120.300 0.010 0.000 2.200 250 Y HA -0.169 4.380 4.550 -0.001 0.000 0.290 250 Y C 2.059 177.958 175.900 -0.002 0.000 1.137 250 Y CA 1.182 59.284 58.100 0.004 0.000 1.163 250 Y CB -0.132 38.326 38.460 -0.004 0.000 0.988 250 Y HN -0.144 nan 8.280 nan 0.000 0.518 251 I N 0.786 121.431 120.570 0.126 0.000 2.226 251 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 251 I C 2.194 178.282 176.117 -0.048 0.000 1.100 251 I CA 1.563 62.890 61.300 0.044 0.000 1.374 251 I CB -1.137 36.922 38.000 0.099 0.000 1.057 251 I HN 0.304 nan 8.210 nan 0.000 0.413 252 K N 0.235 120.617 120.400 -0.029 0.000 2.074 252 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 252 K C 2.057 178.610 176.600 -0.079 0.000 1.048 252 K CA 1.349 57.613 56.287 -0.039 0.000 0.926 252 K CB -0.280 32.209 32.500 -0.018 0.000 0.713 252 K HN 0.141 nan 8.250 nan 0.000 0.444 253 L N 1.114 122.257 121.223 -0.133 0.000 2.068 253 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 253 L C 1.249 177.990 176.870 -0.215 0.000 1.076 253 L CA 1.750 56.492 54.840 -0.164 0.000 0.753 253 L CB -0.088 41.863 42.059 -0.180 0.000 0.910 253 L HN 0.124 nan 8.230 nan 0.000 0.439 254 N N -0.516 117.970 118.700 -0.357 0.000 2.294 254 N HA 0.227 4.967 4.740 -0.000 0.000 0.186 254 N C 0.826 176.226 175.510 -0.184 0.000 1.107 254 N CA 0.818 53.659 53.050 -0.348 0.000 0.884 254 N CB 0.673 38.742 38.487 -0.697 0.000 1.030 254 N HN 0.418 nan 8.380 nan 0.000 0.482 255 G N 2.084 110.805 108.800 -0.132 0.000 2.796 255 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 255 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 255 G C -2.804 172.109 174.900 0.021 0.000 1.381 255 G CA -0.845 44.236 45.100 -0.032 0.000 0.867 255 G HN 0.062 nan 8.290 nan 0.000 0.552 256 P HA 0.422 nan 4.420 nan 0.000 0.272 256 P C 0.825 178.147 177.300 0.036 0.000 1.223 256 P CA -0.379 62.736 63.100 0.025 0.000 0.784 256 P CB 0.447 32.112 31.700 -0.058 0.000 0.923 257 L N 0.231 121.476 121.223 0.036 0.000 2.456 257 L HA 0.213 4.553 4.340 -0.000 0.000 0.246 257 L C 1.386 178.248 176.870 -0.013 0.000 1.238 257 L CA 0.293 55.157 54.840 0.040 0.000 0.826 257 L CB -0.139 41.941 42.059 0.033 0.000 1.150 257 L HN 0.380 nan 8.230 nan 0.000 0.514 258 T N -0.223 114.333 114.554 0.003 0.000 2.929 258 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 258 T C -0.406 174.287 174.700 -0.011 0.000 1.014 258 T CA -0.594 61.500 62.100 -0.010 0.000 1.051 258 T CB 1.262 70.132 68.868 0.003 0.000 1.028 258 T HN 0.209 nan 8.240 nan 0.000 0.485 259 V N 4.099 123.999 119.914 -0.023 0.000 2.599 259 V HA 0.413 4.533 4.120 -0.000 0.000 0.300 259 V C 1.706 177.797 176.094 -0.006 0.000 1.034 259 V CA 1.292 63.581 62.300 -0.019 0.000 1.115 259 V CB 0.362 32.160 31.823 -0.041 0.000 0.934 259 V HN 1.288 nan 8.190 nan 0.000 0.485 260 G N 3.477 112.279 108.800 0.003 0.000 2.175 260 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 260 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 260 G C 0.468 175.377 174.900 0.015 0.000 0.982 260 G CA -0.032 45.069 45.100 0.002 0.000 0.641 260 G HN 1.311 nan 8.290 nan 0.000 0.527 261 G N -0.576 108.240 108.800 0.026 0.000 2.613 261 G HA2 0.901 4.861 3.960 -0.000 0.000 0.303 261 G HA3 0.901 4.861 3.960 -0.000 0.000 0.303 261 G C 0.049 174.981 174.900 0.053 0.000 1.312 261 G CA 0.644 45.768 45.100 0.039 0.000 1.036 261 G HN 1.757 nan 8.290 nan 0.000 0.513 262 S N -2.762 112.973 115.700 0.058 0.000 2.615 262 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 262 S C -0.641 173.981 174.600 0.036 0.000 1.161 262 S CA -0.378 57.858 58.200 0.061 0.000 0.817 262 S CB 1.137 64.384 63.200 0.077 0.000 1.131 262 S HN 1.900 nan 8.310 nan 0.000 0.467 263 C N 0.403 119.704 119.300 0.002 0.000 2.994 263 C HA 0.877 5.337 4.460 -0.000 0.000 0.305 263 C C -1.172 173.814 174.990 -0.007 0.000 1.251 263 C CA -0.859 58.123 59.018 -0.060 0.000 1.478 263 C CB 0.255 27.770 27.740 -0.375 0.000 1.922 263 C HN 1.065 nan 8.230 nan 0.000 0.472 264 L N 2.670 123.895 121.223 0.003 0.000 2.276 264 L HA 0.794 5.134 4.340 -0.000 0.000 0.286 264 L C -0.599 176.290 176.870 0.032 0.000 1.024 264 L CA -0.215 54.639 54.840 0.022 0.000 0.826 264 L CB 0.583 42.653 42.059 0.018 0.000 1.211 264 L HN 0.860 nan 8.230 nan 0.000 0.422 265 L N 1.826 123.089 121.223 0.067 0.000 2.216 265 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 265 L C 0.298 177.176 176.870 0.012 0.000 1.036 265 L CA -1.028 53.854 54.840 0.070 0.000 0.914 265 L CB 1.896 44.042 42.059 0.146 0.000 1.501 265 L HN 0.505 nan 8.230 nan 0.000 0.485 266 S N -0.582 115.087 115.700 -0.052 0.000 2.579 266 S HA 0.186 4.656 4.470 -0.000 0.000 0.275 266 S C 0.848 175.324 174.600 -0.206 0.000 1.345 266 S CA 0.133 58.194 58.200 -0.231 0.000 1.031 266 S CB 1.054 63.927 63.200 -0.545 0.000 0.892 266 S HN 0.736 nan 8.310 nan 0.000 0.529 267 G N 2.158 110.854 108.800 -0.174 0.000 3.042 267 G HA2 0.196 4.156 3.960 -0.000 0.000 0.212 267 G HA3 0.196 4.156 3.960 -0.000 0.000 0.212 267 G C 0.615 175.521 174.900 0.010 0.000 1.166 267 G CA 0.158 45.224 45.100 -0.056 0.000 0.767 267 G HN 0.940 nan 8.290 nan 0.000 0.546 268 H N 1.126 120.193 119.070 -0.005 0.000 1.452 268 H HA -0.239 4.317 4.556 0.001 0.000 0.090 268 H C 1.467 176.790 175.328 -0.009 0.000 0.910 268 H CA 1.714 57.761 56.048 -0.002 0.000 1.901 268 H CB -1.277 28.486 29.762 0.001 0.000 2.257 268 H HN 0.550 nan 8.280 nan 0.000 0.961 269 N N 2.408 121.191 118.700 0.137 0.000 2.336 269 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 269 N C 1.755 177.282 175.510 0.029 0.000 1.113 269 N CA 0.559 53.643 53.050 0.056 0.000 0.858 269 N CB 0.167 38.680 38.487 0.043 0.000 0.970 269 N HN 0.407 nan 8.380 nan 0.000 0.471 270 L N -0.464 120.780 121.223 0.035 0.000 2.253 270 L HA 0.408 4.748 4.340 -0.000 0.000 0.205 270 L C 1.003 177.867 176.870 -0.011 0.000 1.078 270 L CA 0.573 55.417 54.840 0.006 0.000 0.805 270 L CB -0.024 42.037 42.059 0.003 0.000 0.963 270 L HN 0.243 nan 8.230 nan 0.000 0.459 271 A N -1.309 121.504 122.820 -0.012 0.000 2.564 271 A HA 0.298 4.618 4.320 -0.000 0.000 0.291 271 A C 0.291 177.856 177.584 -0.032 0.000 1.102 271 A CA -0.517 51.506 52.037 -0.024 0.000 0.660 271 A CB 1.048 20.031 19.000 -0.028 0.000 1.283 271 A HN -0.065 nan 8.150 nan 0.000 0.430 272 K N -0.288 120.093 120.400 -0.032 0.000 2.025 272 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 272 K C 0.064 176.629 176.600 -0.057 0.000 1.049 272 K CA 1.278 57.542 56.287 -0.039 0.000 0.933 272 K CB -0.092 32.393 32.500 -0.025 0.000 0.714 272 K HN 0.457 nan 8.250 nan 0.000 0.438 273 K N -0.045 120.323 120.400 -0.053 0.000 2.435 273 K HA 0.232 4.552 4.320 -0.000 0.000 0.251 273 K C -1.404 175.148 176.600 -0.080 0.000 0.954 273 K CA -0.695 55.555 56.287 -0.062 0.000 0.820 273 K CB 1.898 34.370 32.500 -0.046 0.000 1.292 273 K HN 0.098 nan 8.250 nan 0.000 0.436 274 C N 2.915 122.157 119.300 -0.097 0.000 2.319 274 C HA 0.504 4.964 4.460 -0.000 0.000 0.323 274 C C -0.609 174.246 174.990 -0.224 0.000 1.277 274 C CA -0.888 58.008 59.018 -0.202 0.000 1.517 274 C CB -0.414 27.157 27.740 -0.282 0.000 2.206 274 C HN 0.708 nan 8.230 nan 0.000 0.486 275 L N 7.785 128.869 121.223 -0.231 0.000 2.282 275 L HA 0.431 4.771 4.340 -0.000 0.000 0.287 275 L C 0.113 176.860 176.870 -0.205 0.000 1.075 275 L CA 0.454 55.199 54.840 -0.157 0.000 0.839 275 L CB -0.172 41.807 42.059 -0.133 0.000 1.219 275 L HN 0.671 nan 8.230 nan 0.000 0.434 276 H N 4.934 123.971 119.070 -0.055 0.000 2.800 276 H HA 0.311 4.867 4.556 -0.000 0.000 0.291 276 H C -0.705 174.623 175.328 -0.000 0.000 1.076 276 H CA -0.246 55.785 56.048 -0.029 0.000 1.452 276 H CB 0.983 30.725 29.762 -0.034 0.000 1.461 276 H HN 0.323 nan 8.280 nan 0.000 0.488 277 V N 4.924 124.904 119.914 0.110 0.000 2.487 277 V HA 0.121 4.241 4.120 -0.000 0.000 0.298 277 V C 0.138 176.292 176.094 0.100 0.000 1.028 277 V CA -0.855 61.511 62.300 0.109 0.000 0.860 277 V CB 2.192 34.114 31.823 0.164 0.000 0.991 277 V HN 0.438 nan 8.190 nan 0.000 0.427 278 V N 4.451 124.419 119.914 0.090 0.000 2.318 278 V HA 0.572 4.692 4.120 -0.000 0.000 0.271 278 V C 0.939 177.088 176.094 0.092 0.000 1.030 278 V CA -0.203 62.168 62.300 0.118 0.000 0.844 278 V CB 1.016 32.892 31.823 0.088 0.000 1.015 278 V HN 0.956 nan 8.190 nan 0.000 0.460 279 G N 6.144 115.030 108.800 0.143 0.000 2.537 279 G HA2 0.558 4.518 3.960 -0.000 0.000 0.273 279 G HA3 0.558 4.518 3.960 -0.000 0.000 0.273 279 G C -2.594 172.386 174.900 0.133 0.000 1.189 279 G CA -1.342 43.819 45.100 0.102 0.000 0.881 279 G HN 0.530 nan 8.290 nan 0.000 0.535 280 P HA 0.045 nan 4.420 nan 0.000 0.271 280 P C -0.705 176.487 177.300 -0.180 0.000 1.216 280 P CA -0.473 62.583 63.100 -0.075 0.000 0.776 280 P CB 0.985 32.661 31.700 -0.040 0.000 0.881 281 N N 3.299 121.709 118.700 -0.483 0.000 2.500 281 N HA 0.116 4.856 4.740 -0.000 0.000 0.236 281 N C 1.180 176.530 175.510 -0.267 0.000 1.022 281 N CA -0.294 52.340 53.050 -0.692 0.000 0.935 281 N CB -0.091 37.701 38.487 -1.159 0.000 1.147 281 N HN 0.288 nan 8.380 nan 0.000 0.512 282 L N 1.896 123.054 121.223 -0.109 0.000 2.191 282 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 282 L C 1.211 178.055 176.870 -0.043 0.000 1.103 282 L CA 0.705 55.516 54.840 -0.047 0.000 0.769 282 L CB -0.229 41.832 42.059 0.004 0.000 0.908 282 L HN 0.452 nan 8.230 nan 0.000 0.438 283 N N 0.434 119.110 118.700 -0.040 0.000 2.521 283 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 283 N C 1.288 176.771 175.510 -0.044 0.000 1.146 283 N CA 0.946 53.985 53.050 -0.020 0.000 0.893 283 N CB 0.306 38.804 38.487 0.020 0.000 0.975 283 N HN 0.268 nan 8.380 nan 0.000 0.451 284 A N -0.626 122.139 122.820 -0.092 0.000 2.503 284 A HA 0.513 4.833 4.320 -0.000 0.000 0.263 284 A C 1.331 178.872 177.584 -0.071 0.000 1.258 284 A CA 0.301 52.285 52.037 -0.087 0.000 0.936 284 A CB -0.013 18.905 19.000 -0.137 0.000 1.070 284 A HN 0.174 nan 8.150 nan 0.000 0.522 285 G N -0.145 108.619 108.800 -0.059 0.000 2.143 285 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 285 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 285 G C -0.127 174.743 174.900 -0.049 0.000 0.991 285 G CA 0.426 45.500 45.100 -0.043 0.000 0.689 285 G HN 0.629 nan 8.290 nan 0.000 0.522 286 E N 0.225 120.380 120.200 -0.074 0.000 2.319 286 E HA 0.396 4.746 4.350 -0.000 0.000 0.268 286 E C -0.477 176.094 176.600 -0.049 0.000 1.050 286 E CA -0.708 55.649 56.400 -0.072 0.000 0.878 286 E CB 0.884 30.514 29.700 -0.116 0.000 1.066 286 E HN 0.156 nan 8.360 nan 0.000 0.406 287 D N 1.817 122.197 120.400 -0.035 0.000 2.312 287 D HA -0.001 4.639 4.640 -0.000 0.000 0.252 287 D C 0.609 176.903 176.300 -0.010 0.000 1.150 287 D CA -0.278 53.711 54.000 -0.018 0.000 0.870 287 D CB 1.003 41.795 40.800 -0.013 0.000 1.153 287 D HN 0.306 nan 8.370 nan 0.000 0.457 288 I N 3.839 124.409 120.570 -0.000 0.000 2.530 288 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 288 I C 1.880 178.008 176.117 0.017 0.000 1.179 288 I CA 1.550 62.859 61.300 0.014 0.000 1.440 288 I CB -0.137 37.875 38.000 0.021 0.000 1.087 288 I HN 0.521 nan 8.210 nan 0.000 0.440 289 Q N -0.334 119.472 119.800 0.010 0.000 2.297 289 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 289 Q C 2.047 178.054 176.000 0.011 0.000 0.981 289 Q CA 1.219 57.029 55.803 0.011 0.000 0.876 289 Q CB -0.222 28.520 28.738 0.006 0.000 0.921 289 Q HN 0.530 nan 8.270 nan 0.000 0.446 290 L N 0.040 121.266 121.223 0.006 0.000 2.552 290 L HA -0.096 4.244 4.340 -0.000 0.000 0.227 290 L C 1.943 178.815 176.870 0.002 0.000 1.146 290 L CA -0.137 54.704 54.840 0.001 0.000 0.858 290 L CB -0.117 41.936 42.059 -0.009 0.000 0.969 290 L HN 0.244 nan 8.230 nan 0.000 0.451 291 L N 0.436 121.670 121.223 0.018 0.000 2.083 291 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 291 L C 2.480 179.393 176.870 0.071 0.000 1.083 291 L CA 1.784 56.642 54.840 0.029 0.000 0.752 291 L CB -0.504 41.602 42.059 0.078 0.000 0.899 291 L HN 0.156 nan 8.230 nan 0.000 0.433 292 K N -0.774 119.667 120.400 0.067 0.000 2.026 292 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 292 K C 2.050 178.673 176.600 0.037 0.000 1.048 292 K CA 1.364 57.690 56.287 0.065 0.000 0.929 292 K CB -0.275 32.244 32.500 0.032 0.000 0.713 292 K HN 0.392 nan 8.250 nan 0.000 0.439 293 A N 1.056 123.886 122.820 0.015 0.000 1.908 293 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 293 A C 2.336 179.914 177.584 -0.011 0.000 1.181 293 A CA 2.070 54.111 52.037 0.007 0.000 0.627 293 A CB -0.970 18.034 19.000 0.006 0.000 0.818 293 A HN 0.514 nan 8.150 nan 0.000 0.445 294 A N -1.376 121.415 122.820 -0.048 0.000 1.865 294 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 294 A C 2.091 179.551 177.584 -0.207 0.000 1.191 294 A CA 1.721 53.688 52.037 -0.117 0.000 0.623 294 A CB -0.879 18.010 19.000 -0.184 0.000 0.826 294 A HN 0.577 nan 8.150 nan 0.000 0.444 295 Y N -0.371 119.772 120.300 -0.261 0.000 2.352 295 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 295 Y C 2.376 178.072 175.900 -0.340 0.000 1.136 295 Y CA 1.449 59.202 58.100 -0.577 0.000 1.227 295 Y CB -0.322 37.822 38.460 -0.527 0.000 0.991 295 Y HN 0.461 nan 8.280 nan 0.000 0.545 296 E N 0.565 120.765 120.200 -0.000 0.000 2.160 296 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 296 E C 1.641 178.290 176.600 0.083 0.000 0.991 296 E CA 1.351 57.771 56.400 0.034 0.000 0.810 296 E CB -0.366 29.351 29.700 0.029 0.000 0.742 296 E HN 0.378 nan 8.360 nan 0.000 0.466 297 N N -0.275 118.489 118.700 0.107 0.000 2.272 297 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 297 N C 1.182 176.868 175.510 0.293 0.000 1.014 297 N CA 0.906 54.060 53.050 0.174 0.000 0.870 297 N CB -0.274 38.321 38.487 0.180 0.000 0.975 297 N HN 0.241 nan 8.380 nan 0.000 0.433 298 F N 1.770 121.751 119.950 0.050 0.000 2.333 298 F HA -0.010 4.517 4.527 0.000 0.000 0.300 298 F C 1.856 177.670 175.800 0.023 0.000 1.083 298 F CA 0.290 58.316 58.000 0.043 0.000 1.395 298 F CB -0.739 38.306 39.000 0.076 0.000 1.056 298 F HN 0.035 nan 8.300 nan 0.000 0.529 299 N N -0.135 118.689 118.700 0.206 0.000 2.550 299 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 299 N C 1.889 177.447 175.510 0.079 0.000 1.110 299 N CA 0.997 54.113 53.050 0.110 0.000 0.912 299 N CB -0.416 38.115 38.487 0.073 0.000 0.968 299 N HN 0.291 nan 8.380 nan 0.000 0.448 300 S N -0.759 114.993 115.700 0.086 0.000 2.522 300 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 300 S C 0.602 175.225 174.600 0.039 0.000 0.986 300 S CA 0.285 58.520 58.200 0.057 0.000 0.929 300 S CB 0.263 63.497 63.200 0.057 0.000 0.769 300 S HN 0.042 nan 8.310 nan 0.000 0.529 301 Q N 0.559 120.381 119.800 0.037 0.000 2.397 301 Q HA 0.393 4.733 4.340 -0.000 0.000 0.275 301 Q C -0.514 175.496 176.000 0.015 0.000 1.090 301 Q CA -0.616 55.195 55.803 0.014 0.000 0.809 301 Q CB 1.816 30.545 28.738 -0.015 0.000 1.362 301 Q HN 0.083 nan 8.270 nan 0.000 0.431 302 D N 0.651 121.060 120.400 0.014 0.000 2.123 302 D HA 0.078 4.718 4.640 -0.000 0.000 0.200 302 D C 0.293 176.598 176.300 0.008 0.000 0.976 302 D CA 1.332 55.341 54.000 0.014 0.000 0.831 302 D CB 0.641 41.453 40.800 0.021 0.000 0.974 302 D HN 0.412 nan 8.370 nan 0.000 0.469 303 I N 0.469 121.049 120.570 0.016 0.000 2.569 303 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 303 I C -1.324 174.793 176.117 0.001 0.000 1.088 303 I CA -0.724 60.591 61.300 0.025 0.000 1.047 303 I CB 2.241 40.314 38.000 0.121 0.000 1.237 303 I HN -0.306 nan 8.210 nan 0.000 0.421 304 L N 6.087 127.267 121.223 -0.072 0.000 2.388 304 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 304 L C -0.871 175.924 176.870 -0.125 0.000 0.998 304 L CA -0.630 54.135 54.840 -0.125 0.000 0.817 304 L CB 1.886 43.759 42.059 -0.310 0.000 1.338 304 L HN 0.368 nan 8.230 nan 0.000 0.414 305 L N 2.385 123.589 121.223 -0.031 0.000 2.275 305 L HA 0.935 5.275 4.340 -0.000 0.000 0.288 305 L C -0.353 176.491 176.870 -0.044 0.000 1.046 305 L CA 0.020 54.879 54.840 0.031 0.000 0.805 305 L CB 0.868 43.066 42.059 0.232 0.000 1.193 305 L HN 0.791 nan 8.230 nan 0.000 0.426 306 A N 6.499 129.317 122.820 -0.004 0.000 2.572 306 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 306 A C -2.996 174.647 177.584 0.098 0.000 1.072 306 A CA -1.182 50.853 52.037 -0.004 0.000 0.691 306 A CB 1.705 20.681 19.000 -0.040 0.000 1.291 306 A HN 0.541 nan 8.150 nan 0.000 0.404 307 P HA 0.464 nan 4.420 nan 0.000 0.280 307 P C -0.665 176.745 177.300 0.184 0.000 1.272 307 P CA -0.507 62.660 63.100 0.111 0.000 0.819 307 P CB 0.678 32.407 31.700 0.048 0.000 1.122 308 L N 0.950 122.271 121.223 0.163 0.000 2.462 308 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 308 L C 0.835 177.783 176.870 0.130 0.000 1.166 308 L CA -0.204 54.758 54.840 0.203 0.000 0.880 308 L CB -0.458 41.693 42.059 0.152 0.000 1.142 308 L HN 0.212 nan 8.230 nan 0.000 0.473 309 L N 3.472 124.758 121.223 0.105 0.000 2.417 309 L HA 0.154 4.494 4.340 -0.000 0.000 0.268 309 L C 1.321 178.207 176.870 0.027 0.000 1.158 309 L CA -0.100 54.705 54.840 -0.059 0.000 0.819 309 L CB 1.081 42.907 42.059 -0.387 0.000 1.112 309 L HN 0.825 nan 8.230 nan 0.000 0.458 310 S N -0.334 115.401 115.700 0.058 0.000 3.146 310 S HA -0.230 4.240 4.470 -0.000 0.000 0.285 310 S C 0.445 175.148 174.600 0.173 0.000 1.293 310 S CA 0.962 59.293 58.200 0.218 0.000 1.137 310 S CB -1.281 62.040 63.200 0.201 0.000 1.357 310 S HN 0.885 nan 8.310 nan 0.000 0.678 311 A N 0.976 123.848 122.820 0.087 0.000 2.251 311 A HA 0.753 5.073 4.320 -0.000 0.000 0.278 311 A C 1.659 179.277 177.584 0.057 0.000 1.206 311 A CA 0.697 52.780 52.037 0.077 0.000 0.822 311 A CB -0.634 18.404 19.000 0.063 0.000 1.187 311 A HN 1.919 nan 8.150 nan 0.000 0.504 312 G N -0.893 107.940 108.800 0.055 0.000 2.591 312 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.298 312 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.298 312 G C 0.859 175.809 174.900 0.084 0.000 1.195 312 G CA 0.891 46.018 45.100 0.045 0.000 0.989 312 G HN 1.567 nan 8.290 nan 0.000 0.551 313 I N 0.489 121.109 120.570 0.083 0.000 2.916 313 I HA 0.201 4.371 4.170 -0.000 0.000 0.267 313 I C 2.116 178.424 176.117 0.319 0.000 1.263 313 I CA 0.915 62.306 61.300 0.153 0.000 1.471 313 I CB -0.331 37.746 38.000 0.128 0.000 1.089 313 I HN 0.358 nan 8.210 nan 0.000 0.468 314 F N 0.930 120.898 119.950 0.028 0.000 2.748 314 F HA 0.277 4.804 4.527 -0.000 0.000 0.299 314 F C 2.215 178.029 175.800 0.023 0.000 1.154 314 F CA 0.395 58.410 58.000 0.024 0.000 1.446 314 F CB -0.875 38.138 39.000 0.021 0.000 1.112 314 F HN 0.250 nan 8.300 nan 0.000 0.584 315 G N -0.277 108.642 108.800 0.197 0.000 2.199 315 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 315 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 315 G C 0.552 175.508 174.900 0.093 0.000 0.982 315 G CA 0.083 45.251 45.100 0.113 0.000 0.632 315 G HN 0.652 nan 8.290 nan 0.000 0.529 316 A N 0.419 123.306 122.820 0.112 0.000 2.322 316 A HA 0.639 4.959 4.320 -0.000 0.000 0.269 316 A C 0.606 178.238 177.584 0.080 0.000 1.094 316 A CA -0.163 51.928 52.037 0.090 0.000 0.807 316 A CB 0.501 19.563 19.000 0.102 0.000 1.047 316 A HN 0.198 nan 8.150 nan 0.000 0.487 317 K N 2.199 122.639 120.400 0.066 0.000 2.350 317 K HA 0.177 4.497 4.320 -0.000 0.000 0.279 317 K C -1.859 174.781 176.600 0.067 0.000 1.027 317 K CA -1.858 54.464 56.287 0.059 0.000 0.969 317 K CB 0.512 33.041 32.500 0.048 0.000 0.954 317 K HN 0.335 nan 8.250 nan 0.000 0.474 318 P HA -0.197 nan 4.420 nan 0.000 0.216 318 P C 1.387 178.723 177.300 0.061 0.000 1.150 318 P CA 0.797 63.937 63.100 0.066 0.000 0.843 318 P CB 0.184 31.919 31.700 0.058 0.000 0.787 319 L N 0.028 121.284 121.223 0.055 0.000 2.017 319 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 319 L C 2.588 179.497 176.870 0.065 0.000 1.073 319 L CA 1.953 56.831 54.840 0.063 0.000 0.745 319 L CB -1.523 40.571 42.059 0.059 0.000 0.894 319 L HN -0.086 nan 8.230 nan 0.000 0.432 320 Q N -1.349 118.487 119.800 0.060 0.000 2.084 320 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 320 Q C 2.396 178.436 176.000 0.067 0.000 0.978 320 Q CA 1.976 57.813 55.803 0.057 0.000 0.844 320 Q CB -0.242 28.529 28.738 0.055 0.000 0.898 320 Q HN 0.599 nan 8.270 nan 0.000 0.426 321 S N -0.208 115.549 115.700 0.095 0.000 2.359 321 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 321 S C 1.806 176.436 174.600 0.050 0.000 1.035 321 S CA 1.262 59.556 58.200 0.156 0.000 1.018 321 S CB -0.403 62.908 63.200 0.185 0.000 0.876 321 S HN 0.485 nan 8.310 nan 0.000 0.448 322 L N 1.752 122.980 121.223 0.009 0.000 2.046 322 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 322 L C 2.373 179.170 176.870 -0.121 0.000 1.077 322 L CA 1.937 56.722 54.840 -0.092 0.000 0.747 322 L CB -1.023 40.983 42.059 -0.089 0.000 0.896 322 L HN 0.392 nan 8.230 nan 0.000 0.432 323 Q N -1.350 118.446 119.800 -0.005 0.000 2.084 323 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 323 Q C 2.156 178.116 176.000 -0.066 0.000 0.978 323 Q CA 1.876 57.700 55.803 0.035 0.000 0.844 323 Q CB -0.252 28.529 28.738 0.070 0.000 0.898 323 Q HN 0.458 nan 8.270 nan 0.000 0.426 324 V N 0.281 120.136 119.914 -0.099 0.000 2.427 324 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 324 V C 2.366 178.212 176.094 -0.413 0.000 1.051 324 V CA 1.453 63.667 62.300 -0.145 0.000 1.048 324 V CB -0.542 31.280 31.823 -0.002 0.000 0.666 324 V HN 0.594 nan 8.190 nan 0.000 0.456 325 C N -0.123 118.711 119.300 -0.777 0.000 2.413 325 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 325 C C 2.739 177.428 174.990 -0.502 0.000 1.228 325 C CA 1.536 59.873 59.018 -1.134 0.000 1.731 325 C CB -0.860 26.249 27.740 -1.052 0.000 2.042 325 C HN 0.404 nan 8.230 nan 0.000 0.468 326 V N 0.597 120.324 119.914 -0.311 0.000 2.332 326 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 326 V C 2.523 178.545 176.094 -0.120 0.000 1.055 326 V CA 2.457 64.656 62.300 -0.168 0.000 1.038 326 V CB -0.878 30.907 31.823 -0.063 0.000 0.651 326 V HN 0.650 nan 8.190 nan 0.000 0.450 327 Q N -0.948 118.783 119.800 -0.115 0.000 2.291 327 Q HA -0.115 4.225 4.340 -0.000 0.000 0.205 327 Q C 2.034 177.982 176.000 -0.087 0.000 0.970 327 Q CA 1.780 57.536 55.803 -0.078 0.000 0.876 327 Q CB -0.015 28.688 28.738 -0.058 0.000 0.935 327 Q HN 0.667 nan 8.270 nan 0.000 0.455 328 T N -1.015 113.457 114.554 -0.136 0.000 3.026 328 T HA 0.129 4.479 4.350 -0.000 0.000 0.245 328 T C 0.411 175.058 174.700 -0.088 0.000 1.004 328 T CA -0.172 61.866 62.100 -0.103 0.000 1.069 328 T CB 0.557 69.360 68.868 -0.108 0.000 1.005 328 T HN -0.120 nan 8.240 nan 0.000 0.472 329 V N 3.154 122.990 119.914 -0.129 0.000 2.508 329 V HA 0.269 4.389 4.120 -0.000 0.000 0.281 329 V C 0.906 176.974 176.094 -0.043 0.000 1.041 329 V CA 0.219 62.483 62.300 -0.060 0.000 1.016 329 V CB 0.950 32.742 31.823 -0.052 0.000 0.984 329 V HN 0.330 nan 8.190 nan 0.000 0.478 330 R N 1.779 122.272 120.500 -0.011 0.000 2.437 330 R HA 0.122 4.462 4.340 -0.000 0.000 0.257 330 R C 1.153 177.446 176.300 -0.012 0.000 0.927 330 R CA 0.384 56.474 56.100 -0.016 0.000 1.078 330 R CB 0.629 30.926 30.300 -0.006 0.000 1.161 330 R HN 0.913 nan 8.270 nan 0.000 0.529 331 T N -1.689 112.865 114.554 -0.001 0.000 3.564 331 T HA 0.175 4.525 4.350 -0.000 0.000 0.266 331 T C 0.008 174.675 174.700 -0.056 0.000 1.106 331 T CA -0.314 61.780 62.100 -0.011 0.000 1.134 331 T CB 0.234 69.112 68.868 0.017 0.000 2.476 331 T HN -0.132 nan 8.240 nan 0.000 0.471 332 Q N 0.111 119.861 119.800 -0.083 0.000 2.304 332 Q HA 0.646 4.986 4.340 -0.000 0.000 0.270 332 Q C -1.814 174.027 176.000 -0.266 0.000 1.035 332 Q CA -0.765 54.916 55.803 -0.203 0.000 0.781 332 Q CB 1.944 30.561 28.738 -0.201 0.000 1.261 332 Q HN 0.653 nan 8.270 nan 0.000 0.444 333 V N 5.575 125.268 119.914 -0.369 0.000 2.656 333 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 333 V C -1.746 173.971 176.094 -0.628 0.000 1.051 333 V CA -0.524 61.578 62.300 -0.331 0.000 0.893 333 V CB 1.506 33.332 31.823 0.006 0.000 0.999 333 V HN 0.837 nan 8.190 nan 0.000 0.426 334 Y N 6.475 126.513 120.300 -0.437 0.000 2.369 334 Y HA 0.553 5.103 4.550 -0.000 0.000 0.337 334 Y C 0.317 176.149 175.900 -0.113 0.000 0.961 334 Y CA -0.878 56.898 58.100 -0.540 0.000 1.186 334 Y CB 1.315 39.016 38.460 -1.266 0.000 1.139 334 Y HN 0.364 nan 8.280 nan 0.000 0.494 335 I N 3.556 124.234 120.570 0.180 0.000 2.342 335 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 335 I C 0.275 176.564 176.117 0.287 0.000 1.010 335 I CA -0.610 60.817 61.300 0.212 0.000 1.308 335 I CB 0.919 39.008 38.000 0.148 0.000 1.400 335 I HN 0.623 nan 8.210 nan 0.000 0.488 336 A N 7.304 130.247 122.820 0.206 0.000 2.271 336 A HA 0.660 4.980 4.320 -0.000 0.000 0.317 336 A C -0.487 177.154 177.584 0.093 0.000 1.245 336 A CA -0.469 51.648 52.037 0.134 0.000 0.857 336 A CB 0.874 19.942 19.000 0.114 0.000 1.175 336 A HN 0.448 nan 8.150 nan 0.000 0.512 337 V N 3.762 123.716 119.914 0.067 0.000 2.417 337 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 337 V C 1.350 177.452 176.094 0.014 0.000 1.024 337 V CA -0.610 61.739 62.300 0.082 0.000 0.861 337 V CB 1.331 33.272 31.823 0.197 0.000 0.985 337 V HN 1.102 nan 8.190 nan 0.000 0.436 338 N N 2.689 121.402 118.700 0.021 0.000 2.171 338 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 338 N C 0.381 175.889 175.510 -0.003 0.000 1.021 338 N CA 0.810 53.858 53.050 -0.002 0.000 0.854 338 N CB 0.390 38.881 38.487 0.006 0.000 0.994 338 N HN 0.858 nan 8.380 nan 0.000 0.426 339 D N 0.396 120.812 120.400 0.027 0.000 2.232 339 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 339 D C 0.940 177.278 176.300 0.063 0.000 1.093 339 D CA -0.340 53.680 54.000 0.034 0.000 0.845 339 D CB 1.487 42.312 40.800 0.042 0.000 1.124 339 D HN -0.070 nan 8.370 nan 0.000 0.467 340 K N 3.017 123.443 120.400 0.044 0.000 2.032 340 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 340 K C 1.774 178.454 176.600 0.133 0.000 1.048 340 K CA 1.416 57.752 56.287 0.080 0.000 0.927 340 K CB -0.104 32.419 32.500 0.038 0.000 0.712 340 K HN 0.537 nan 8.250 nan 0.000 0.441 341 A N 1.755 124.625 122.820 0.083 0.000 1.908 341 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 341 A C 2.090 179.719 177.584 0.076 0.000 1.181 341 A CA 1.370 53.450 52.037 0.070 0.000 0.627 341 A CB -0.700 18.328 19.000 0.046 0.000 0.818 341 A HN 0.432 nan 8.150 nan 0.000 0.445 342 L N -1.526 119.749 121.223 0.086 0.000 2.027 342 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 342 L C 2.385 179.317 176.870 0.103 0.000 1.074 342 L CA 2.647 57.536 54.840 0.081 0.000 0.745 342 L CB -1.123 40.983 42.059 0.078 0.000 0.898 342 L HN 0.589 nan 8.230 nan 0.000 0.433 343 Y N 1.467 121.775 120.300 0.013 0.000 2.081 343 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 343 Y C 2.563 178.473 175.900 0.016 0.000 1.163 343 Y CA 2.357 60.464 58.100 0.011 0.000 1.135 343 Y CB -0.259 38.202 38.460 0.001 0.000 0.970 343 Y HN 0.323 nan 8.280 nan 0.000 0.498 344 E N -0.384 119.820 120.200 0.006 0.000 2.077 344 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 344 E C 2.251 178.794 176.600 -0.096 0.000 0.989 344 E CA 1.221 57.565 56.400 -0.093 0.000 0.800 344 E CB -0.287 29.436 29.700 0.037 0.000 0.746 344 E HN 0.571 nan 8.360 nan 0.000 0.452 345 Q N 1.178 120.958 119.800 -0.034 0.000 2.050 345 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 345 Q C 2.299 178.280 176.000 -0.031 0.000 0.980 345 Q CA 1.202 56.993 55.803 -0.019 0.000 0.840 345 Q CB -0.228 28.515 28.738 0.008 0.000 0.898 345 Q HN 0.225 nan 8.270 nan 0.000 0.424 346 V N 0.319 120.206 119.914 -0.045 0.000 2.358 346 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 346 V C 2.377 178.444 176.094 -0.044 0.000 1.047 346 V CA 1.547 63.829 62.300 -0.030 0.000 1.035 346 V CB -0.171 31.641 31.823 -0.018 0.000 0.658 346 V HN 0.269 nan 8.190 nan 0.000 0.452 347 V N -0.091 119.722 119.914 -0.169 0.000 2.379 347 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 347 V C 2.554 178.636 176.094 -0.020 0.000 1.044 347 V CA 2.090 64.303 62.300 -0.146 0.000 1.036 347 V CB -0.567 31.034 31.823 -0.370 0.000 0.664 347 V HN 0.422 nan 8.190 nan 0.000 0.453 348 M N -0.253 119.315 119.600 -0.053 0.000 2.117 348 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 348 M C 1.953 178.254 176.300 0.002 0.000 1.065 348 M CA 1.668 56.956 55.300 -0.019 0.000 1.114 348 M CB -1.276 31.309 32.600 -0.025 0.000 1.361 348 M HN 0.345 nan 8.290 nan 0.000 0.408 349 D N -0.831 119.576 120.400 0.012 0.000 2.144 349 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 349 D C 1.864 178.179 176.300 0.024 0.000 0.978 349 D CA 0.959 54.968 54.000 0.014 0.000 0.833 349 D CB -0.459 40.354 40.800 0.022 0.000 0.961 349 D HN 0.391 nan 8.370 nan 0.000 0.470 350 Y N 1.516 121.785 120.300 -0.052 0.000 2.114 350 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 350 Y C 2.139 178.013 175.900 -0.044 0.000 1.143 350 Y CA 1.410 59.481 58.100 -0.049 0.000 1.135 350 Y CB -0.447 37.977 38.460 -0.059 0.000 0.980 350 Y HN -0.101 nan 8.280 nan 0.000 0.499 351 L N -0.049 121.151 121.223 -0.039 0.000 2.083 351 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 351 L C 2.163 178.948 176.870 -0.141 0.000 1.083 351 L CA 1.804 56.578 54.840 -0.110 0.000 0.752 351 L CB -0.638 41.426 42.059 0.009 0.000 0.899 351 L HN 0.244 nan 8.230 nan 0.000 0.433 352 D N 0.018 120.362 120.400 -0.094 0.000 2.178 352 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 352 D C 1.831 178.067 176.300 -0.107 0.000 0.974 352 D CA 1.030 54.982 54.000 -0.080 0.000 0.841 352 D CB 0.080 40.851 40.800 -0.049 0.000 0.953 352 D HN 0.165 nan 8.370 nan 0.000 0.478 353 N N -0.320 118.290 118.700 -0.149 0.000 2.412 353 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 353 N C -0.055 175.339 175.510 -0.193 0.000 1.101 353 N CA -0.046 52.916 53.050 -0.147 0.000 0.881 353 N CB 0.380 38.794 38.487 -0.120 0.000 0.969 353 N HN 0.294 nan 8.380 nan 0.000 0.459 354 L N 2.075 123.138 121.223 -0.266 0.000 2.540 354 L HA 0.010 4.350 4.340 -0.000 0.000 0.276 354 L C 0.798 177.585 176.870 -0.139 0.000 1.212 354 L CA 0.375 55.069 54.840 -0.244 0.000 0.893 354 L CB 0.330 42.233 42.059 -0.259 0.000 1.138 354 L HN -0.158 nan 8.230 nan 0.000 0.491 355 K N 4.529 124.865 120.400 -0.108 0.000 2.382 355 K HA 0.152 4.472 4.320 -0.000 0.000 0.275 355 K C -2.107 174.456 176.600 -0.062 0.000 1.009 355 K CA -1.398 54.846 56.287 -0.072 0.000 0.970 355 K CB 0.142 32.608 32.500 -0.056 0.000 0.934 355 K HN 0.352 nan 8.250 nan 0.000 0.479 356 P HA 0.066 nan 4.420 nan 0.000 0.280 356 P C -0.969 176.312 177.300 -0.032 0.000 1.300 356 P CA -0.049 63.028 63.100 -0.039 0.000 0.785 356 P CB 0.513 32.193 31.700 -0.032 0.000 0.874 357 R N 2.245 122.727 120.500 -0.030 0.000 2.698 357 R HA 0.513 4.853 4.340 -0.000 0.000 0.275 357 R C -0.952 175.336 176.300 -0.019 0.000 1.001 357 R CA -0.975 55.110 56.100 -0.024 0.000 0.896 357 R CB 0.224 30.508 30.300 -0.025 0.000 1.218 357 R HN 0.095 nan 8.270 nan 0.000 0.462 358 V N 0.000 119.905 119.914 -0.015 0.000 2.409 358 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 358 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 358 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556