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_C DATA FIRST_RESID 183 DATA SEQUENCE MPVNQFTGYL KLTDNVAIKC VDIVKEAQSA NPMVIVNAAN IHLKHGGGVA DATA SEQUENCE GALNKATNGA MQKESDDYIK LNGPLTVGGS CLLSGHNLAK KCLHVVGPNL DATA SEQUENCE NAGEDIQLLK AAYENFNSQD ILLAPLLSAG IFGAKPLQSL QVCVQTVRTQ DATA SEQUENCE VYIAVNDKAL YEQVVMDYLD NLKPRV 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 183 M HA 0.000 nan 4.480 nan 0.000 0.227 183 M C 0.000 176.269 176.300 -0.051 0.000 1.140 183 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 183 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 184 P HA 0.330 nan 4.420 nan 0.000 0.265 184 P C -0.426 176.820 177.300 -0.090 0.000 1.187 184 P CA -0.315 62.747 63.100 -0.063 0.000 0.766 184 P CB 0.132 31.795 31.700 -0.062 0.000 0.820 185 V N -1.467 118.395 119.914 -0.087 0.000 2.966 185 V HA 0.480 4.601 4.120 0.000 0.000 0.317 185 V C 0.381 176.381 176.094 -0.157 0.000 1.070 185 V CA -1.016 61.215 62.300 -0.115 0.000 1.008 185 V CB 0.905 32.686 31.823 -0.071 0.000 1.070 185 V HN 0.629 nan 8.190 nan 0.000 0.457 186 N N 1.035 119.580 118.700 -0.258 0.000 2.738 186 N HA -0.149 4.591 4.740 0.000 0.000 0.249 186 N C -0.259 174.958 175.510 -0.488 0.000 1.047 186 N CA 0.940 53.775 53.050 -0.358 0.000 0.707 186 N CB -0.878 37.638 38.487 0.048 0.000 0.937 186 N HN 0.889 nan 8.380 nan 0.000 0.545 187 Q N 0.140 119.573 119.800 -0.613 0.000 2.681 187 Q HA 0.250 4.591 4.340 0.000 0.000 0.222 187 Q C -0.217 175.487 176.000 -0.493 0.000 1.258 187 Q CA 0.146 55.712 55.803 -0.395 0.000 1.014 187 Q CB -0.439 28.150 28.738 -0.248 0.000 1.384 187 Q HN 0.234 nan 8.270 nan 0.000 0.570 188 F N 0.552 120.354 119.950 -0.246 0.000 2.405 188 F HA 0.384 4.911 4.527 0.000 0.000 0.355 188 F C 0.926 176.702 175.800 -0.040 0.000 1.121 188 F CA -0.352 57.473 58.000 -0.293 0.000 1.112 188 F CB 1.684 40.023 39.000 -1.102 0.000 1.126 188 F HN -0.020 nan 8.300 nan 0.000 0.481 189 T N 1.045 115.777 114.554 0.297 0.000 2.903 189 T HA 0.548 4.899 4.350 0.000 0.000 0.299 189 T C 0.320 175.159 174.700 0.231 0.000 1.093 189 T CA 0.007 62.246 62.100 0.232 0.000 1.002 189 T CB 1.421 70.342 68.868 0.088 0.000 1.127 189 T HN 0.994 nan 8.240 nan 0.000 0.488 190 G N 1.479 110.372 108.800 0.155 0.000 2.136 190 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 190 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 190 G C -0.313 174.553 174.900 -0.056 0.000 0.989 190 G CA 0.243 45.352 45.100 0.015 0.000 0.682 190 G HN 0.671 nan 8.290 nan 0.000 0.522 191 Y N -1.288 119.072 120.300 0.101 0.000 2.354 191 Y HA 0.658 5.209 4.550 0.000 0.000 0.322 191 Y C 0.546 176.511 175.900 0.109 0.000 1.253 191 Y CA -1.038 57.140 58.100 0.130 0.000 1.272 191 Y CB 1.357 39.943 38.460 0.211 0.000 1.255 191 Y HN 0.204 nan 8.280 nan 0.000 0.500 192 L N 3.330 124.713 121.223 0.267 0.000 2.265 192 L HA 0.401 4.741 4.340 0.000 0.000 0.289 192 L C -0.869 176.092 176.870 0.152 0.000 1.033 192 L CA -0.775 54.177 54.840 0.187 0.000 0.814 192 L CB 0.414 42.581 42.059 0.181 0.000 1.203 192 L HN 0.458 nan 8.230 nan 0.000 0.423 193 K N 5.978 126.439 120.400 0.101 0.000 2.316 193 K HA 0.205 4.525 4.320 0.000 0.000 0.289 193 K C 0.654 177.264 176.600 0.016 0.000 1.070 193 K CA -0.109 56.199 56.287 0.035 0.000 0.928 193 K CB 1.001 33.516 32.500 0.025 0.000 1.039 193 K HN 0.732 nan 8.250 nan 0.000 0.480 194 L N 1.502 122.708 121.223 -0.028 0.000 2.127 194 L HA -0.033 4.307 4.340 0.000 0.000 0.203 194 L C 1.316 178.189 176.870 0.006 0.000 1.080 194 L CA 0.844 55.671 54.840 -0.022 0.000 0.768 194 L CB -0.083 41.872 42.059 -0.173 0.000 0.924 194 L HN 0.733 nan 8.230 nan 0.000 0.444 195 T N -6.236 108.295 114.554 -0.039 0.000 2.804 195 T HA 0.236 4.587 4.350 0.000 0.000 0.290 195 T C 0.194 174.860 174.700 -0.056 0.000 1.099 195 T CA -0.713 61.369 62.100 -0.030 0.000 1.011 195 T CB 1.649 70.498 68.868 -0.032 0.000 1.291 195 T HN -0.185 nan 8.240 nan 0.000 0.523 196 D N 0.276 120.648 120.400 -0.047 0.000 2.264 196 D HA -0.036 4.604 4.640 0.000 0.000 0.208 196 D C 1.498 177.741 176.300 -0.095 0.000 0.966 196 D CA 0.862 54.829 54.000 -0.055 0.000 0.864 196 D CB -0.027 40.752 40.800 -0.035 0.000 0.933 196 D HN 0.467 nan 8.370 nan 0.000 0.499 197 N N -0.274 118.359 118.700 -0.112 0.000 2.402 197 N HA -0.002 4.738 4.740 0.000 0.000 0.174 197 N C 0.161 175.532 175.510 -0.233 0.000 1.027 197 N CA 0.270 53.230 53.050 -0.149 0.000 0.891 197 N CB 1.314 39.736 38.487 -0.108 0.000 1.016 197 N HN 0.000 nan 8.380 nan 0.000 0.439 198 V N 1.105 120.889 119.914 -0.216 0.000 2.444 198 V HA 0.706 4.826 4.120 0.000 0.000 0.294 198 V C -0.430 175.523 176.094 -0.234 0.000 1.022 198 V CA -0.901 61.254 62.300 -0.242 0.000 0.850 198 V CB 1.427 33.129 31.823 -0.201 0.000 0.992 198 V HN 0.177 nan 8.190 nan 0.000 0.426 199 A N 5.298 127.945 122.820 -0.288 0.000 2.413 199 A HA 0.977 5.297 4.320 0.000 0.000 0.307 199 A C -1.153 176.517 177.584 0.143 0.000 1.087 199 A CA -0.649 51.326 52.037 -0.103 0.000 0.750 199 A CB 1.759 20.638 19.000 -0.201 0.000 1.296 199 A HN 0.853 nan 8.150 nan 0.000 0.423 200 I N 0.280 121.055 120.570 0.341 0.000 2.802 200 I HA 0.652 4.822 4.170 0.000 0.000 0.298 200 I C -0.998 175.320 176.117 0.336 0.000 1.176 200 I CA -0.589 60.923 61.300 0.353 0.000 1.025 200 I CB 1.996 40.090 38.000 0.156 0.000 1.243 200 I HN 0.749 nan 8.210 nan 0.000 0.424 201 K N 5.895 126.386 120.400 0.153 0.000 2.523 201 K HA 0.380 4.700 4.320 0.000 0.000 0.257 201 K C -1.760 174.691 176.600 -0.247 0.000 0.932 201 K CA -0.650 55.473 56.287 -0.274 0.000 0.812 201 K CB 1.925 33.890 32.500 -0.891 0.000 1.326 201 K HN 0.698 nan 8.250 nan 0.000 0.433 202 C N 4.737 123.677 119.300 -0.600 0.000 2.322 202 C HA 0.701 5.161 4.460 0.000 0.000 0.343 202 C C -0.447 174.390 174.990 -0.255 0.000 1.190 202 C CA -0.019 58.738 59.018 -0.436 0.000 1.704 202 C CB -1.089 26.253 27.740 -0.664 0.000 2.293 202 C HN 0.508 nan 8.230 nan 0.000 0.523 203 V N 5.938 125.773 119.914 -0.133 0.000 3.177 203 V HA 0.362 4.482 4.120 0.000 0.000 0.287 203 V C -1.266 174.808 176.094 -0.034 0.000 1.465 203 V CA -0.472 61.772 62.300 -0.093 0.000 1.020 203 V CB 2.081 33.837 31.823 -0.111 0.000 1.152 203 V HN 0.821 nan 8.190 nan 0.000 0.448 204 D N 3.541 123.925 120.400 -0.027 0.000 2.371 204 D HA 0.131 4.771 4.640 0.000 0.000 0.256 204 D C 1.111 177.415 176.300 0.006 0.000 1.193 204 D CA 0.386 54.381 54.000 -0.009 0.000 0.881 204 D CB 1.240 42.031 40.800 -0.014 0.000 1.143 204 D HN 0.616 nan 8.370 nan 0.000 0.473 205 I N 3.929 124.511 120.570 0.019 0.000 2.361 205 I HA -0.257 3.913 4.170 0.000 0.000 0.251 205 I C 1.733 177.862 176.117 0.020 0.000 1.133 205 I CA 0.782 62.103 61.300 0.035 0.000 1.413 205 I CB 0.375 38.396 38.000 0.036 0.000 1.073 205 I HN 0.297 nan 8.210 nan 0.000 0.424 206 V N 1.117 121.033 119.914 0.003 0.000 2.358 206 V HA -0.275 3.846 4.120 0.000 0.000 0.246 206 V C 2.377 178.467 176.094 -0.008 0.000 1.047 206 V CA 1.865 64.161 62.300 -0.006 0.000 1.035 206 V CB -0.713 31.104 31.823 -0.011 0.000 0.658 206 V HN 0.399 nan 8.190 nan 0.000 0.452 207 K N -0.058 120.337 120.400 -0.009 0.000 2.097 207 K HA -0.230 4.090 4.320 0.000 0.000 0.206 207 K C 2.185 178.776 176.600 -0.015 0.000 1.049 207 K CA 1.615 57.893 56.287 -0.016 0.000 0.933 207 K CB -0.143 32.344 32.500 -0.021 0.000 0.717 207 K HN 0.382 nan 8.250 nan 0.000 0.442 208 E N 1.280 121.483 120.200 0.004 0.000 2.106 208 E HA -0.117 4.233 4.350 0.000 0.000 0.192 208 E C 1.764 178.369 176.600 0.008 0.000 0.984 208 E CA 1.339 57.756 56.400 0.028 0.000 0.806 208 E CB -0.120 29.637 29.700 0.095 0.000 0.750 208 E HN 0.271 nan 8.360 nan 0.000 0.458 209 A N 0.326 123.151 122.820 0.008 0.000 1.933 209 A HA -0.232 4.088 4.320 0.000 0.000 0.218 209 A C 2.140 179.691 177.584 -0.055 0.000 1.175 209 A CA 1.699 53.725 52.037 -0.018 0.000 0.628 209 A CB -0.567 18.428 19.000 -0.009 0.000 0.814 209 A HN 0.359 nan 8.150 nan 0.000 0.444 210 Q N -0.323 119.452 119.800 -0.043 0.000 2.084 210 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 210 Q C 2.449 178.407 176.000 -0.070 0.000 0.978 210 Q CA 1.820 57.593 55.803 -0.050 0.000 0.844 210 Q CB -0.177 28.540 28.738 -0.035 0.000 0.898 210 Q HN 0.659 nan 8.270 nan 0.000 0.426 211 S N 0.374 116.030 115.700 -0.074 0.000 2.371 211 S HA -0.072 4.399 4.470 0.000 0.000 0.224 211 S C 1.910 176.416 174.600 -0.157 0.000 1.029 211 S CA 1.053 59.198 58.200 -0.093 0.000 0.978 211 S CB -0.076 63.082 63.200 -0.070 0.000 0.833 211 S HN 0.475 nan 8.310 nan 0.000 0.466 212 A N 0.897 123.581 122.820 -0.225 0.000 2.147 212 A HA 0.232 4.553 4.320 0.000 0.000 0.211 212 A C 0.800 178.130 177.584 -0.422 0.000 1.160 212 A CA 0.098 51.865 52.037 -0.450 0.000 0.781 212 A CB -0.541 17.985 19.000 -0.790 0.000 0.842 212 A HN 0.617 nan 8.150 nan 0.000 0.475 213 N N -0.299 118.250 118.700 -0.251 0.000 2.671 213 N HA -0.110 4.630 4.740 0.000 0.000 0.261 213 N C -2.605 172.784 175.510 -0.201 0.000 1.053 213 N CA 0.212 53.152 53.050 -0.183 0.000 0.732 213 N CB -0.402 37.995 38.487 -0.150 0.000 0.887 213 N HN 0.245 nan 8.380 nan 0.000 0.546 214 P HA -0.008 nan 4.420 nan 0.000 0.274 214 P C 1.167 178.449 177.300 -0.030 0.000 1.231 214 P CA -0.379 62.675 63.100 -0.076 0.000 0.790 214 P CB 0.588 32.329 31.700 0.069 0.000 0.951 215 M N 0.698 120.302 119.600 0.007 0.000 2.175 215 M HA -0.001 4.479 4.480 0.000 0.000 0.264 215 M C 0.461 176.755 176.300 -0.011 0.000 1.063 215 M CA 1.433 56.732 55.300 -0.002 0.000 1.119 215 M CB -0.506 32.101 32.600 0.011 0.000 1.377 215 M HN 0.088 nan 8.290 nan 0.000 0.415 216 V N 0.600 120.517 119.914 0.005 0.000 2.623 216 V HA 0.465 4.585 4.120 0.000 0.000 0.304 216 V C -0.686 175.382 176.094 -0.044 0.000 1.054 216 V CA -0.952 61.323 62.300 -0.041 0.000 0.882 216 V CB 2.948 34.733 31.823 -0.064 0.000 1.002 216 V HN 0.144 nan 8.190 nan 0.000 0.424 217 I N 4.303 124.823 120.570 -0.084 0.000 2.493 217 I HA 0.612 4.783 4.170 0.000 0.000 0.298 217 I C -0.674 175.332 176.117 -0.186 0.000 0.998 217 I CA -0.699 60.542 61.300 -0.098 0.000 1.137 217 I CB 1.953 39.911 38.000 -0.070 0.000 1.310 217 I HN 0.395 nan 8.210 nan 0.000 0.445 218 V N 6.606 126.394 119.914 -0.210 0.000 2.465 218 V HA 0.274 4.395 4.120 0.000 0.000 0.279 218 V C -0.017 175.966 176.094 -0.185 0.000 1.045 218 V CA -0.539 61.611 62.300 -0.251 0.000 0.938 218 V CB 1.368 32.980 31.823 -0.351 0.000 0.986 218 V HN 0.700 nan 8.190 nan 0.000 0.467 219 N N 3.424 121.985 118.700 -0.232 0.000 2.456 219 N HA 0.492 5.232 4.740 0.000 0.000 0.288 219 N C -0.129 175.352 175.510 -0.049 0.000 1.059 219 N CA -0.354 52.597 53.050 -0.166 0.000 0.946 219 N CB 1.685 40.011 38.487 -0.269 0.000 1.150 219 N HN 0.802 nan 8.380 nan 0.000 0.479 220 A N 2.562 125.361 122.820 -0.036 0.000 2.807 220 A HA 0.613 4.933 4.320 0.000 0.000 0.307 220 A C 0.229 177.804 177.584 -0.015 0.000 1.532 220 A CA -0.469 51.540 52.037 -0.047 0.000 1.215 220 A CB -1.017 17.906 19.000 -0.128 0.000 1.127 220 A HN 0.764 nan 8.150 nan 0.000 0.543 221 A N 2.865 125.743 122.820 0.098 0.000 2.252 221 A HA 0.677 4.997 4.320 0.000 0.000 0.305 221 A C 0.296 178.010 177.584 0.217 0.000 1.097 221 A CA -0.491 51.666 52.037 0.200 0.000 0.849 221 A CB 0.376 19.542 19.000 0.278 0.000 1.142 221 A HN 0.944 nan 8.150 nan 0.000 0.499 222 N N -1.365 117.467 118.700 0.220 0.000 2.483 222 N HA 0.394 5.135 4.740 0.000 0.000 0.285 222 N C 0.590 176.125 175.510 0.043 0.000 1.210 222 N CA -0.263 52.908 53.050 0.202 0.000 0.931 222 N CB 0.536 39.174 38.487 0.252 0.000 1.220 222 N HN 0.650 nan 8.380 nan 0.000 0.542 223 I N -3.642 116.872 120.570 -0.093 0.000 2.700 223 I HA -0.122 4.049 4.170 0.000 0.000 0.261 223 I C 0.513 176.456 176.117 -0.291 0.000 1.219 223 I CA 1.146 62.316 61.300 -0.217 0.000 1.463 223 I CB -0.426 37.383 38.000 -0.318 0.000 1.092 223 I HN 0.454 nan 8.210 nan 0.000 0.452 224 H N 1.985 121.065 119.070 0.017 0.000 2.539 224 H HA 0.340 4.896 4.556 0.000 0.000 0.269 224 H C 1.106 176.392 175.328 -0.071 0.000 0.980 224 H CA 0.130 56.172 56.048 -0.010 0.000 1.152 224 H CB 0.247 29.999 29.762 -0.017 0.000 1.407 224 H HN 0.348 nan 8.280 nan 0.000 0.564 225 L N 0.886 122.081 121.223 -0.045 0.000 3.678 225 L HA -0.238 4.103 4.340 0.000 0.000 0.425 225 L C -0.479 176.050 176.870 -0.568 0.000 1.240 225 L CA 0.547 55.229 54.840 -0.265 0.000 0.876 225 L CB -1.105 40.820 42.059 -0.223 0.000 1.766 225 L HN 0.074 nan 8.230 nan 0.000 0.917 226 K N 0.550 120.759 120.400 -0.318 0.000 2.292 226 K HA 0.360 4.681 4.320 0.000 0.000 0.270 226 K C 0.114 176.584 176.600 -0.216 0.000 1.062 226 K CA -0.231 55.893 56.287 -0.271 0.000 0.916 226 K CB 0.486 32.948 32.500 -0.064 0.000 1.166 226 K HN 0.239 nan 8.250 nan 0.000 0.458 227 H N 0.582 119.679 119.070 0.045 0.000 2.680 227 H HA 0.140 4.696 4.556 0.001 0.000 0.224 227 H C 1.326 176.672 175.328 0.029 0.000 1.866 227 H CA -0.344 55.728 56.048 0.041 0.000 1.302 227 H CB 0.459 30.246 29.762 0.042 0.000 1.709 227 H HN 0.833 nan 8.280 nan 0.000 0.537 228 G N 0.723 109.587 108.800 0.106 0.000 2.744 228 G HA2 0.318 4.278 3.960 0.000 0.000 0.211 228 G HA3 0.318 4.278 3.960 0.000 0.000 0.211 228 G C 0.637 175.572 174.900 0.058 0.000 1.146 228 G CA 0.437 45.578 45.100 0.068 0.000 0.787 228 G HN 0.644 nan 8.290 nan 0.000 0.534 229 G N -2.555 106.280 108.800 0.058 0.000 2.600 229 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 229 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 229 G C 0.319 175.228 174.900 0.015 0.000 1.408 229 G CA 0.227 45.348 45.100 0.035 0.000 0.782 229 G HN 1.287 nan 8.290 nan 0.000 0.482 230 G N -1.425 107.374 108.800 -0.001 0.000 2.578 230 G HA2 -0.009 3.951 3.960 0.000 0.000 0.275 230 G HA3 -0.009 3.951 3.960 0.000 0.000 0.275 230 G C 1.440 176.325 174.900 -0.024 0.000 1.271 230 G CA 1.390 46.475 45.100 -0.025 0.000 0.941 230 G HN 2.075 nan 8.290 nan 0.000 0.564 231 V N 0.552 120.441 119.914 -0.042 0.000 2.407 231 V HA 0.070 4.190 4.120 0.000 0.000 0.248 231 V C 3.201 179.275 176.094 -0.034 0.000 1.055 231 V CA 3.506 65.784 62.300 -0.036 0.000 1.049 231 V CB -1.155 30.643 31.823 -0.042 0.000 0.662 231 V HN 2.143 nan 8.190 nan 0.000 0.455 232 A N 0.305 123.112 122.820 -0.021 0.000 1.883 232 A HA -0.045 4.275 4.320 0.000 0.000 0.217 232 A C 2.416 180.015 177.584 0.025 0.000 1.186 232 A CA 2.038 54.079 52.037 0.006 0.000 0.624 232 A CB -1.565 17.520 19.000 0.140 0.000 0.822 232 A HN 0.737 nan 8.150 nan 0.000 0.444 233 G N -0.747 108.082 108.800 0.048 0.000 2.422 233 G HA2 0.039 4.000 3.960 0.000 0.000 0.218 233 G HA3 0.039 4.000 3.960 0.000 0.000 0.218 233 G C 1.709 176.618 174.900 0.014 0.000 1.146 233 G CA 1.391 46.520 45.100 0.048 0.000 0.769 233 G HN 0.793 nan 8.290 nan 0.000 0.547 234 A N 0.358 123.177 122.820 -0.002 0.000 1.898 234 A HA 0.110 4.430 4.320 0.000 0.000 0.216 234 A C 2.350 179.920 177.584 -0.024 0.000 1.181 234 A CA 1.345 53.375 52.037 -0.011 0.000 0.620 234 A CB -0.397 18.595 19.000 -0.012 0.000 0.819 234 A HN 0.280 nan 8.150 nan 0.000 0.442 235 L N 0.389 121.586 121.223 -0.042 0.000 1.989 235 L HA -0.188 4.152 4.340 0.000 0.000 0.211 235 L C 2.307 179.139 176.870 -0.064 0.000 1.071 235 L CA 2.264 57.067 54.840 -0.062 0.000 0.749 235 L CB -1.153 40.843 42.059 -0.105 0.000 0.890 235 L HN 0.571 nan 8.230 nan 0.000 0.431 236 N N -0.042 118.617 118.700 -0.068 0.000 2.104 236 N HA -0.269 4.471 4.740 0.000 0.000 0.190 236 N C 1.902 177.393 175.510 -0.032 0.000 1.024 236 N CA 1.676 54.697 53.050 -0.048 0.000 0.853 236 N CB -0.133 38.370 38.487 0.027 0.000 1.008 236 N HN 0.310 nan 8.380 nan 0.000 0.424 237 K N -0.315 120.076 120.400 -0.016 0.000 2.097 237 K HA -0.057 4.264 4.320 0.000 0.000 0.206 237 K C 1.786 178.374 176.600 -0.021 0.000 1.049 237 K CA 1.259 57.538 56.287 -0.013 0.000 0.933 237 K CB -0.286 32.211 32.500 -0.005 0.000 0.717 237 K HN 0.241 nan 8.250 nan 0.000 0.442 238 A N 0.712 123.517 122.820 -0.024 0.000 2.019 238 A HA -0.119 4.201 4.320 0.000 0.000 0.219 238 A C 1.990 179.559 177.584 -0.026 0.000 1.164 238 A CA 2.001 54.025 52.037 -0.022 0.000 0.644 238 A CB -0.792 18.196 19.000 -0.020 0.000 0.805 238 A HN 0.612 nan 8.150 nan 0.000 0.449 239 T N -3.598 110.928 114.554 -0.047 0.000 3.144 239 T HA 0.151 4.501 4.350 0.000 0.000 0.249 239 T C 0.409 175.059 174.700 -0.082 0.000 1.089 239 T CA 0.532 62.587 62.100 -0.075 0.000 0.989 239 T CB -0.918 67.845 68.868 -0.175 0.000 0.992 239 T HN 0.623 nan 8.240 nan 0.000 0.540 240 N N 0.610 119.280 118.700 -0.051 0.000 2.741 240 N HA -0.174 4.566 4.740 0.000 0.000 0.250 240 N C 0.948 176.432 175.510 -0.043 0.000 1.115 240 N CA 0.510 53.538 53.050 -0.036 0.000 0.724 240 N CB -1.587 36.884 38.487 -0.026 0.000 1.090 240 N HN 0.812 nan 8.380 nan 0.000 0.558 241 G N -1.732 107.035 108.800 -0.055 0.000 2.175 241 G HA2 -0.267 3.694 3.960 0.000 0.000 0.244 241 G HA3 -0.267 3.694 3.960 0.000 0.000 0.244 241 G C 1.069 175.918 174.900 -0.084 0.000 0.982 241 G CA 0.711 45.785 45.100 -0.043 0.000 0.641 241 G HN 0.921 nan 8.290 nan 0.000 0.527 242 A N 0.060 122.775 122.820 -0.176 0.000 1.933 242 A HA 0.239 4.559 4.320 0.000 0.000 0.218 242 A C 2.251 179.575 177.584 -0.434 0.000 1.175 242 A CA 2.373 54.232 52.037 -0.296 0.000 0.628 242 A CB -0.392 18.370 19.000 -0.397 0.000 0.814 242 A HN 1.041 nan 8.150 nan 0.000 0.444 243 M N -1.153 118.164 119.600 -0.470 0.000 2.117 243 M HA -0.220 4.260 4.480 0.000 0.000 0.262 243 M C 2.306 178.658 176.300 0.085 0.000 1.065 243 M CA 2.351 57.547 55.300 -0.172 0.000 1.114 243 M CB -0.131 32.405 32.600 -0.106 0.000 1.361 243 M HN 0.455 nan 8.290 nan 0.000 0.408 244 Q N 0.878 120.748 119.800 0.117 0.000 2.084 244 Q HA -0.233 4.108 4.340 0.000 0.000 0.202 244 Q C 1.873 177.920 176.000 0.078 0.000 0.978 244 Q CA 2.212 58.113 55.803 0.164 0.000 0.844 244 Q CB -0.212 28.594 28.738 0.114 0.000 0.898 244 Q HN 0.446 nan 8.270 nan 0.000 0.426 245 K N 0.656 121.081 120.400 0.042 0.000 2.026 245 K HA -0.191 4.130 4.320 0.000 0.000 0.208 245 K C 1.944 178.591 176.600 0.078 0.000 1.048 245 K CA 2.032 58.346 56.287 0.045 0.000 0.929 245 K CB -0.446 32.071 32.500 0.029 0.000 0.713 245 K HN 0.391 nan 8.250 nan 0.000 0.439 246 E N -0.272 119.995 120.200 0.112 0.000 2.085 246 E HA -0.174 4.176 4.350 0.000 0.000 0.194 246 E C 1.770 178.461 176.600 0.151 0.000 0.994 246 E CA 1.589 58.086 56.400 0.163 0.000 0.801 246 E CB -0.085 29.777 29.700 0.271 0.000 0.743 246 E HN 0.358 nan 8.360 nan 0.000 0.453 247 S N 0.923 116.699 115.700 0.127 0.000 2.368 247 S HA -0.154 4.317 4.470 0.000 0.000 0.225 247 S C 1.460 176.122 174.600 0.103 0.000 1.030 247 S CA 1.331 59.578 58.200 0.078 0.000 0.999 247 S CB -0.297 62.938 63.200 0.057 0.000 0.844 247 S HN 0.336 nan 8.310 nan 0.000 0.459 248 D N 1.397 121.839 120.400 0.069 0.000 2.117 248 D HA -0.086 4.554 4.640 0.000 0.000 0.197 248 D C 1.556 177.898 176.300 0.069 0.000 0.987 248 D CA 0.983 55.015 54.000 0.054 0.000 0.829 248 D CB -0.474 40.345 40.800 0.032 0.000 0.961 248 D HN 0.276 nan 8.370 nan 0.000 0.460 249 D N -0.482 119.968 120.400 0.084 0.000 2.117 249 D HA -0.159 4.481 4.640 0.000 0.000 0.198 249 D C 1.922 178.269 176.300 0.079 0.000 0.982 249 D CA 0.566 54.609 54.000 0.072 0.000 0.828 249 D CB -0.520 40.327 40.800 0.079 0.000 0.967 249 D HN 0.294 nan 8.370 nan 0.000 0.464 250 Y N 1.483 121.791 120.300 0.014 0.000 2.128 250 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 250 Y C 2.131 178.033 175.900 0.003 0.000 1.154 250 Y CA 1.403 59.508 58.100 0.008 0.000 1.149 250 Y CB -0.197 38.264 38.460 0.001 0.000 0.976 250 Y HN -0.118 nan 8.280 nan 0.000 0.505 251 I N 0.679 121.328 120.570 0.132 0.000 2.286 251 I HA -0.291 3.879 4.170 0.000 0.000 0.248 251 I C 2.228 178.316 176.117 -0.049 0.000 1.115 251 I CA 1.599 62.929 61.300 0.050 0.000 1.392 251 I CB -1.100 36.968 38.000 0.112 0.000 1.065 251 I HN 0.332 nan 8.210 nan 0.000 0.418 252 K N 0.474 120.856 120.400 -0.031 0.000 2.097 252 K HA -0.118 4.202 4.320 0.000 0.000 0.206 252 K C 2.064 178.617 176.600 -0.077 0.000 1.049 252 K CA 1.159 57.423 56.287 -0.038 0.000 0.933 252 K CB -0.053 32.437 32.500 -0.016 0.000 0.717 252 K HN 0.317 nan 8.250 nan 0.000 0.442 253 L N 0.243 121.388 121.223 -0.130 0.000 2.375 253 L HA -0.015 4.325 4.340 0.000 0.000 0.215 253 L C 1.377 178.119 176.870 -0.214 0.000 1.108 253 L CA 0.531 55.281 54.840 -0.150 0.000 0.830 253 L CB 0.040 42.017 42.059 -0.138 0.000 0.959 253 L HN 0.188 nan 8.230 nan 0.000 0.457 254 N N -0.895 117.603 118.700 -0.335 0.000 2.211 254 N HA 0.154 4.894 4.740 0.000 0.000 0.216 254 N C 0.733 176.120 175.510 -0.205 0.000 1.240 254 N CA 0.858 53.691 53.050 -0.362 0.000 0.895 254 N CB 1.711 39.731 38.487 -0.778 0.000 1.102 254 N HN 0.224 nan 8.380 nan 0.000 0.498 255 G N 2.639 111.354 108.800 -0.143 0.000 2.829 255 G HA2 -0.196 3.764 3.960 0.000 0.000 0.628 255 G HA3 -0.196 3.764 3.960 0.000 0.000 0.628 255 G C -2.847 172.074 174.900 0.035 0.000 1.412 255 G CA -0.839 44.242 45.100 -0.032 0.000 0.864 255 G HN 0.029 nan 8.290 nan 0.000 0.544 256 P HA 0.370 nan 4.420 nan 0.000 0.270 256 P C 0.785 178.115 177.300 0.051 0.000 1.223 256 P CA -0.268 62.860 63.100 0.047 0.000 0.785 256 P CB 0.519 32.200 31.700 -0.032 0.000 0.923 257 L N 0.516 121.762 121.223 0.037 0.000 2.482 257 L HA 0.274 4.614 4.340 0.000 0.000 0.242 257 L C 1.413 178.275 176.870 -0.012 0.000 1.210 257 L CA -0.175 54.688 54.840 0.038 0.000 0.819 257 L CB -0.173 41.904 42.059 0.029 0.000 1.203 257 L HN 0.476 nan 8.230 nan 0.000 0.495 258 T N -2.287 112.268 114.554 0.002 0.000 2.945 258 T HA 0.494 4.845 4.350 0.000 0.000 0.286 258 T C -0.226 174.466 174.700 -0.013 0.000 1.025 258 T CA -0.838 61.255 62.100 -0.012 0.000 1.039 258 T CB 1.622 70.491 68.868 0.001 0.000 1.068 258 T HN 0.175 nan 8.240 nan 0.000 0.497 259 V N 2.130 122.029 119.914 -0.024 0.000 2.585 259 V HA 0.449 4.569 4.120 0.000 0.000 0.296 259 V C 1.746 177.837 176.094 -0.006 0.000 1.035 259 V CA 1.251 63.539 62.300 -0.019 0.000 1.084 259 V CB -0.012 31.786 31.823 -0.041 0.000 0.953 259 V HN 1.452 nan 8.190 nan 0.000 0.483 260 G N 3.433 112.235 108.800 0.003 0.000 2.176 260 G HA2 -0.146 3.814 3.960 0.000 0.000 0.253 260 G HA3 -0.146 3.814 3.960 0.000 0.000 0.253 260 G C 0.483 175.393 174.900 0.016 0.000 0.979 260 G CA 0.049 45.150 45.100 0.003 0.000 0.641 260 G HN 1.323 nan 8.290 nan 0.000 0.530 261 G N -0.677 108.138 108.800 0.025 0.000 2.613 261 G HA2 0.908 4.868 3.960 0.000 0.000 0.303 261 G HA3 0.908 4.868 3.960 0.000 0.000 0.303 261 G C 0.033 174.964 174.900 0.052 0.000 1.312 261 G CA 0.629 45.752 45.100 0.038 0.000 1.036 261 G HN 1.762 nan 8.290 nan 0.000 0.513 262 S N -2.795 112.939 115.700 0.056 0.000 2.588 262 S HA 0.659 5.130 4.470 0.000 0.000 0.269 262 S C -0.669 173.953 174.600 0.036 0.000 1.157 262 S CA -0.383 57.852 58.200 0.059 0.000 0.824 262 S CB 1.141 64.385 63.200 0.074 0.000 1.126 262 S HN 1.916 nan 8.310 nan 0.000 0.464 263 C N 0.435 119.738 119.300 0.006 0.000 3.086 263 C HA 0.865 5.325 4.460 0.000 0.000 0.311 263 C C -1.132 173.855 174.990 -0.005 0.000 1.260 263 C CA -0.863 58.123 59.018 -0.054 0.000 1.426 263 C CB 0.205 27.734 27.740 -0.351 0.000 1.826 263 C HN 1.080 nan 8.230 nan 0.000 0.474 264 L N 2.884 124.109 121.223 0.004 0.000 2.276 264 L HA 0.789 5.129 4.340 0.000 0.000 0.286 264 L C -0.602 176.284 176.870 0.026 0.000 1.024 264 L CA -0.156 54.694 54.840 0.016 0.000 0.826 264 L CB 0.512 42.578 42.059 0.012 0.000 1.211 264 L HN 0.856 nan 8.230 nan 0.000 0.422 265 L N 1.887 123.142 121.223 0.053 0.000 2.216 265 L HA 0.564 4.904 4.340 0.000 0.000 0.260 265 L C 0.299 177.165 176.870 -0.007 0.000 1.036 265 L CA -1.044 53.830 54.840 0.058 0.000 0.914 265 L CB 1.877 44.016 42.059 0.133 0.000 1.501 265 L HN 0.492 nan 8.230 nan 0.000 0.485 266 S N -0.529 115.129 115.700 -0.071 0.000 2.572 266 S HA 0.165 4.635 4.470 0.000 0.000 0.279 266 S C 0.869 175.320 174.600 -0.247 0.000 1.341 266 S CA 0.155 58.201 58.200 -0.256 0.000 1.043 266 S CB 1.016 63.872 63.200 -0.573 0.000 0.887 266 S HN 0.736 nan 8.310 nan 0.000 0.516 267 G N 2.342 111.021 108.800 -0.203 0.000 3.042 267 G HA2 0.189 4.149 3.960 0.000 0.000 0.212 267 G HA3 0.189 4.149 3.960 0.000 0.000 0.212 267 G C 0.608 175.497 174.900 -0.018 0.000 1.166 267 G CA 0.160 45.208 45.100 -0.088 0.000 0.767 267 G HN 0.934 nan 8.290 nan 0.000 0.546 268 H N 1.047 120.109 119.070 -0.013 0.000 1.452 268 H HA -0.233 4.323 4.556 0.000 0.000 0.090 268 H C 1.532 176.849 175.328 -0.018 0.000 0.973 268 H CA 1.674 57.717 56.048 -0.009 0.000 1.901 268 H CB -1.254 28.505 29.762 -0.004 0.000 2.257 268 H HN 0.538 nan 8.280 nan 0.000 0.961 269 N N 2.410 121.187 118.700 0.129 0.000 2.398 269 N HA 0.039 4.779 4.740 0.000 0.000 0.188 269 N C 1.818 177.339 175.510 0.019 0.000 1.122 269 N CA 0.648 53.726 53.050 0.047 0.000 0.866 269 N CB 0.055 38.564 38.487 0.036 0.000 0.970 269 N HN 0.413 nan 8.380 nan 0.000 0.462 270 L N -0.440 120.798 121.223 0.024 0.000 2.202 270 L HA 0.369 4.709 4.340 0.000 0.000 0.205 270 L C 1.065 177.921 176.870 -0.023 0.000 1.083 270 L CA 0.686 55.523 54.840 -0.004 0.000 0.790 270 L CB -0.078 41.979 42.059 -0.005 0.000 0.942 270 L HN 0.259 nan 8.230 nan 0.000 0.452 271 A N -1.459 121.345 122.820 -0.027 0.000 2.564 271 A HA 0.289 4.609 4.320 0.000 0.000 0.291 271 A C 0.306 177.860 177.584 -0.050 0.000 1.102 271 A CA -0.521 51.492 52.037 -0.041 0.000 0.660 271 A CB 0.995 19.970 19.000 -0.042 0.000 1.283 271 A HN -0.071 nan 8.150 nan 0.000 0.430 272 K N -0.298 120.071 120.400 -0.051 0.000 2.026 272 K HA -0.046 4.274 4.320 0.000 0.000 0.208 272 K C 0.085 176.640 176.600 -0.074 0.000 1.048 272 K CA 1.382 57.635 56.287 -0.057 0.000 0.929 272 K CB -0.105 32.369 32.500 -0.043 0.000 0.713 272 K HN 0.463 nan 8.250 nan 0.000 0.439 273 K N -0.252 120.106 120.400 -0.070 0.000 2.435 273 K HA 0.239 4.559 4.320 0.000 0.000 0.251 273 K C -1.411 175.129 176.600 -0.099 0.000 0.954 273 K CA -0.692 55.547 56.287 -0.079 0.000 0.820 273 K CB 1.930 34.395 32.500 -0.059 0.000 1.292 273 K HN 0.102 nan 8.250 nan 0.000 0.436 274 C N 2.838 122.066 119.300 -0.120 0.000 2.340 274 C HA 0.508 4.969 4.460 0.000 0.000 0.323 274 C C -0.673 174.167 174.990 -0.249 0.000 1.260 274 C CA -0.885 57.997 59.018 -0.227 0.000 1.464 274 C CB -0.403 27.152 27.740 -0.308 0.000 2.156 274 C HN 0.719 nan 8.230 nan 0.000 0.476 275 L N 7.798 128.873 121.223 -0.246 0.000 2.268 275 L HA 0.444 4.784 4.340 0.000 0.000 0.289 275 L C 0.098 176.837 176.870 -0.218 0.000 1.064 275 L CA 0.440 55.179 54.840 -0.168 0.000 0.824 275 L CB -0.112 41.863 42.059 -0.141 0.000 1.202 275 L HN 0.672 nan 8.230 nan 0.000 0.433 276 H N 4.981 124.015 119.070 -0.059 0.000 2.800 276 H HA 0.332 4.888 4.556 0.001 0.000 0.291 276 H C -0.709 174.617 175.328 -0.003 0.000 1.076 276 H CA -0.285 55.744 56.048 -0.032 0.000 1.452 276 H CB 1.015 30.757 29.762 -0.033 0.000 1.461 276 H HN 0.340 nan 8.280 nan 0.000 0.488 277 V N 4.720 124.701 119.914 0.111 0.000 2.540 277 V HA 0.132 4.252 4.120 0.000 0.000 0.302 277 V C 0.112 176.263 176.094 0.096 0.000 1.035 277 V CA -0.871 61.493 62.300 0.105 0.000 0.873 277 V CB 2.267 34.182 31.823 0.154 0.000 0.992 277 V HN 0.442 nan 8.190 nan 0.000 0.428 278 V N 4.250 124.215 119.914 0.086 0.000 2.318 278 V HA 0.576 4.696 4.120 0.000 0.000 0.271 278 V C 0.934 177.082 176.094 0.090 0.000 1.030 278 V CA -0.212 62.156 62.300 0.114 0.000 0.844 278 V CB 1.035 32.908 31.823 0.084 0.000 1.015 278 V HN 0.969 nan 8.190 nan 0.000 0.460 279 G N 6.173 115.057 108.800 0.141 0.000 2.537 279 G HA2 0.526 4.486 3.960 0.000 0.000 0.273 279 G HA3 0.526 4.486 3.960 0.000 0.000 0.273 279 G C -2.515 172.473 174.900 0.146 0.000 1.189 279 G CA -1.253 43.914 45.100 0.111 0.000 0.881 279 G HN 0.531 nan 8.290 nan 0.000 0.535 280 P HA 0.033 nan 4.420 nan 0.000 0.271 280 P C -0.741 176.460 177.300 -0.164 0.000 1.218 280 P CA -0.424 62.639 63.100 -0.063 0.000 0.780 280 P CB 0.971 32.652 31.700 -0.032 0.000 0.901 281 N N 2.781 121.202 118.700 -0.464 0.000 2.546 281 N HA 0.108 4.848 4.740 0.000 0.000 0.238 281 N C 0.657 176.020 175.510 -0.245 0.000 0.984 281 N CA -0.369 52.295 53.050 -0.643 0.000 0.935 281 N CB -0.043 37.759 38.487 -1.142 0.000 1.122 281 N HN 0.080 nan 8.380 nan 0.000 0.510 282 L N 3.297 124.463 121.223 -0.096 0.000 2.465 282 L HA 0.086 4.426 4.340 0.000 0.000 0.224 282 L C 1.175 178.023 176.870 -0.037 0.000 1.145 282 L CA 0.983 55.798 54.840 -0.041 0.000 0.834 282 L CB -0.555 41.508 42.059 0.006 0.000 0.944 282 L HN 0.582 nan 8.230 nan 0.000 0.451 283 N N -1.036 117.637 118.700 -0.046 0.000 2.336 283 N HA 0.122 4.863 4.740 0.000 0.000 0.189 283 N C 1.272 176.753 175.510 -0.048 0.000 1.113 283 N CA 0.537 53.571 53.050 -0.027 0.000 0.858 283 N CB 0.237 38.726 38.487 0.005 0.000 0.970 283 N HN 0.258 nan 8.380 nan 0.000 0.471 284 A N -0.057 122.708 122.820 -0.091 0.000 2.503 284 A HA 0.536 4.856 4.320 0.000 0.000 0.263 284 A C 1.305 178.845 177.584 -0.074 0.000 1.258 284 A CA 0.144 52.126 52.037 -0.091 0.000 0.936 284 A CB -0.142 18.769 19.000 -0.148 0.000 1.070 284 A HN 0.176 nan 8.150 nan 0.000 0.522 285 G N -0.178 108.586 108.800 -0.060 0.000 2.136 285 G HA2 -0.220 3.741 3.960 0.000 0.000 0.242 285 G HA3 -0.220 3.741 3.960 0.000 0.000 0.242 285 G C -0.242 174.629 174.900 -0.049 0.000 0.989 285 G CA 0.366 45.440 45.100 -0.044 0.000 0.682 285 G HN 0.613 nan 8.290 nan 0.000 0.522 286 E N 0.139 120.297 120.200 -0.070 0.000 2.191 286 E HA 0.472 4.822 4.350 0.000 0.000 0.278 286 E C -0.500 176.072 176.600 -0.047 0.000 0.972 286 E CA -0.732 55.627 56.400 -0.068 0.000 0.804 286 E CB 1.334 30.968 29.700 -0.110 0.000 1.110 286 E HN 0.308 nan 8.360 nan 0.000 0.394 287 D N 1.681 122.063 120.400 -0.030 0.000 2.304 287 D HA 0.040 4.680 4.640 0.000 0.000 0.247 287 D C 0.820 177.116 176.300 -0.007 0.000 1.089 287 D CA -0.316 53.675 54.000 -0.015 0.000 0.910 287 D CB 0.870 41.664 40.800 -0.010 0.000 1.199 287 D HN 0.339 nan 8.370 nan 0.000 0.426 288 I N 2.427 123.000 120.570 0.004 0.000 2.399 288 I HA -0.254 3.917 4.170 0.000 0.000 0.254 288 I C 1.719 177.848 176.117 0.019 0.000 1.146 288 I CA 1.644 62.954 61.300 0.017 0.000 1.412 288 I CB -0.248 37.766 38.000 0.023 0.000 1.076 288 I HN 0.573 nan 8.210 nan 0.000 0.432 289 Q N -0.378 119.428 119.800 0.011 0.000 2.364 289 Q HA -0.139 4.201 4.340 0.000 0.000 0.209 289 Q C 2.021 178.028 176.000 0.011 0.000 0.977 289 Q CA 1.106 56.916 55.803 0.011 0.000 0.885 289 Q CB -0.190 28.552 28.738 0.005 0.000 0.941 289 Q HN 0.527 nan 8.270 nan 0.000 0.464 290 L N -0.031 121.196 121.223 0.006 0.000 2.554 290 L HA -0.096 4.244 4.340 0.000 0.000 0.226 290 L C 1.910 178.783 176.870 0.005 0.000 1.137 290 L CA -0.142 54.700 54.840 0.002 0.000 0.863 290 L CB -0.077 41.977 42.059 -0.008 0.000 0.985 290 L HN 0.234 nan 8.230 nan 0.000 0.451 291 L N 0.864 122.100 121.223 0.021 0.000 2.046 291 L HA -0.228 4.112 4.340 0.000 0.000 0.208 291 L C 2.674 179.587 176.870 0.071 0.000 1.077 291 L CA 1.841 56.701 54.840 0.032 0.000 0.747 291 L CB -0.545 41.563 42.059 0.082 0.000 0.896 291 L HN 0.321 nan 8.230 nan 0.000 0.432 292 K N -0.792 119.654 120.400 0.077 0.000 2.057 292 K HA -0.121 4.199 4.320 0.000 0.000 0.207 292 K C 1.912 178.539 176.600 0.045 0.000 1.049 292 K CA 1.517 57.851 56.287 0.078 0.000 0.931 292 K CB -0.760 31.763 32.500 0.038 0.000 0.714 292 K HN 0.266 nan 8.250 nan 0.000 0.440 293 A N 1.898 124.730 122.820 0.019 0.000 1.902 293 A HA -0.050 4.270 4.320 0.000 0.000 0.217 293 A C 2.555 180.134 177.584 -0.009 0.000 1.181 293 A CA 1.858 53.901 52.037 0.009 0.000 0.623 293 A CB -0.900 18.104 19.000 0.007 0.000 0.818 293 A HN 0.524 nan 8.150 nan 0.000 0.443 294 A N -1.225 121.565 122.820 -0.050 0.000 1.865 294 A HA -0.159 4.161 4.320 0.000 0.000 0.217 294 A C 2.074 179.537 177.584 -0.201 0.000 1.191 294 A CA 1.770 53.735 52.037 -0.120 0.000 0.623 294 A CB -0.924 17.960 19.000 -0.193 0.000 0.826 294 A HN 0.581 nan 8.150 nan 0.000 0.444 295 Y N 0.318 120.473 120.300 -0.242 0.000 2.421 295 Y HA -0.103 4.447 4.550 0.001 0.000 0.292 295 Y C 2.453 178.175 175.900 -0.297 0.000 1.136 295 Y CA 1.201 58.982 58.100 -0.532 0.000 1.255 295 Y CB -0.098 38.058 38.460 -0.505 0.000 0.991 295 Y HN 0.328 nan 8.280 nan 0.000 0.552 296 E N 0.213 120.424 120.200 0.018 0.000 2.160 296 E HA -0.206 4.144 4.350 0.000 0.000 0.195 296 E C 1.467 178.126 176.600 0.099 0.000 0.991 296 E CA 1.083 57.511 56.400 0.048 0.000 0.810 296 E CB -0.437 29.285 29.700 0.037 0.000 0.742 296 E HN 0.638 nan 8.360 nan 0.000 0.466 297 N N 0.056 118.833 118.700 0.127 0.000 2.289 297 N HA -0.133 4.607 4.740 0.000 0.000 0.184 297 N C 1.392 177.082 175.510 0.300 0.000 1.016 297 N CA 0.670 53.830 53.050 0.183 0.000 0.872 297 N CB -0.210 38.386 38.487 0.181 0.000 0.973 297 N HN 0.072 nan 8.380 nan 0.000 0.433 298 F N 1.180 121.160 119.950 0.051 0.000 2.269 298 F HA -0.051 4.476 4.527 0.000 0.000 0.301 298 F C 1.746 177.561 175.800 0.025 0.000 1.082 298 F CA 0.574 58.602 58.000 0.045 0.000 1.360 298 F CB -0.594 38.455 39.000 0.081 0.000 1.041 298 F HN 0.114 nan 8.300 nan 0.000 0.512 299 N N -0.165 118.663 118.700 0.214 0.000 2.550 299 N HA -0.099 4.642 4.740 0.000 0.000 0.186 299 N C 1.847 177.405 175.510 0.080 0.000 1.110 299 N CA 1.039 54.157 53.050 0.114 0.000 0.912 299 N CB -0.407 38.127 38.487 0.078 0.000 0.968 299 N HN 0.302 nan 8.380 nan 0.000 0.448 300 S N -0.876 114.874 115.700 0.085 0.000 2.562 300 S HA 0.086 4.556 4.470 0.000 0.000 0.221 300 S C 0.546 175.168 174.600 0.036 0.000 0.975 300 S CA 0.090 58.323 58.200 0.054 0.000 0.918 300 S CB 0.319 63.551 63.200 0.055 0.000 0.772 300 S HN 0.019 nan 8.310 nan 0.000 0.531 301 Q N 0.700 120.520 119.800 0.033 0.000 2.394 301 Q HA 0.401 4.741 4.340 0.000 0.000 0.273 301 Q C -0.536 175.471 176.000 0.012 0.000 1.089 301 Q CA -0.613 55.196 55.803 0.010 0.000 0.812 301 Q CB 1.770 30.496 28.738 -0.021 0.000 1.353 301 Q HN 0.061 nan 8.270 nan 0.000 0.438 302 D N 0.661 121.068 120.400 0.011 0.000 2.123 302 D HA 0.086 4.726 4.640 0.000 0.000 0.200 302 D C 0.255 176.560 176.300 0.010 0.000 0.976 302 D CA 1.338 55.346 54.000 0.014 0.000 0.831 302 D CB 0.617 41.429 40.800 0.020 0.000 0.974 302 D HN 0.411 nan 8.370 nan 0.000 0.469 303 I N 0.393 120.973 120.570 0.017 0.000 2.571 303 I HA 0.253 4.423 4.170 0.000 0.000 0.289 303 I C -1.408 174.719 176.117 0.016 0.000 1.115 303 I CA -0.693 60.627 61.300 0.032 0.000 1.045 303 I CB 2.224 40.300 38.000 0.126 0.000 1.238 303 I HN -0.302 nan 8.210 nan 0.000 0.424 304 L N 6.146 127.343 121.223 -0.044 0.000 2.388 304 L HA 0.579 4.919 4.340 0.000 0.000 0.264 304 L C -0.868 175.963 176.870 -0.065 0.000 0.998 304 L CA -0.644 54.141 54.840 -0.091 0.000 0.817 304 L CB 1.870 43.757 42.059 -0.287 0.000 1.338 304 L HN 0.370 nan 8.230 nan 0.000 0.414 305 L N 2.327 123.562 121.223 0.018 0.000 2.275 305 L HA 0.937 5.277 4.340 0.000 0.000 0.288 305 L C -0.348 176.516 176.870 -0.009 0.000 1.046 305 L CA 0.049 54.938 54.840 0.081 0.000 0.805 305 L CB 0.859 43.070 42.059 0.254 0.000 1.193 305 L HN 0.791 nan 8.230 nan 0.000 0.426 306 A N 6.521 129.359 122.820 0.031 0.000 2.556 306 A HA 0.953 5.273 4.320 0.000 0.000 0.294 306 A C -2.996 174.658 177.584 0.117 0.000 1.091 306 A CA -1.267 50.787 52.037 0.028 0.000 0.704 306 A CB 1.765 20.783 19.000 0.031 0.000 1.300 306 A HN 0.538 nan 8.150 nan 0.000 0.406 307 P HA 0.463 nan 4.420 nan 0.000 0.281 307 P C -0.671 176.739 177.300 0.182 0.000 1.264 307 P CA -0.504 62.666 63.100 0.118 0.000 0.824 307 P CB 0.693 32.427 31.700 0.057 0.000 1.092 308 L N 1.086 122.404 121.223 0.157 0.000 2.462 308 L HA 0.114 4.454 4.340 0.000 0.000 0.272 308 L C 0.849 177.792 176.870 0.122 0.000 1.166 308 L CA -0.122 54.832 54.840 0.189 0.000 0.880 308 L CB -0.485 41.655 42.059 0.134 0.000 1.142 308 L HN 0.214 nan 8.230 nan 0.000 0.473 309 L N 3.377 124.662 121.223 0.102 0.000 2.418 309 L HA 0.176 4.516 4.340 0.000 0.000 0.265 309 L C 1.299 178.178 176.870 0.015 0.000 1.143 309 L CA -0.169 54.637 54.840 -0.057 0.000 0.809 309 L CB 1.089 42.932 42.059 -0.359 0.000 1.124 309 L HN 0.814 nan 8.230 nan 0.000 0.456 310 S N -0.429 115.291 115.700 0.033 0.000 3.146 310 S HA -0.226 4.244 4.470 0.000 0.000 0.285 310 S C 0.384 175.069 174.600 0.142 0.000 1.293 310 S CA 0.959 59.264 58.200 0.176 0.000 1.137 310 S CB -1.277 62.038 63.200 0.193 0.000 1.357 310 S HN 0.880 nan 8.310 nan 0.000 0.678 311 A N 0.934 123.792 122.820 0.063 0.000 2.336 311 A HA 0.820 5.140 4.320 0.000 0.000 0.278 311 A C 1.647 179.260 177.584 0.048 0.000 1.371 311 A CA 0.618 52.694 52.037 0.065 0.000 0.842 311 A CB -0.673 18.358 19.000 0.052 0.000 1.363 311 A HN 1.914 nan 8.150 nan 0.000 0.517 312 G N -1.095 107.732 108.800 0.046 0.000 2.583 312 G HA2 -0.257 3.703 3.960 0.000 0.000 0.292 312 G HA3 -0.257 3.703 3.960 0.000 0.000 0.292 312 G C 0.829 175.777 174.900 0.081 0.000 1.203 312 G CA 0.861 45.984 45.100 0.038 0.000 0.987 312 G HN 1.477 nan 8.290 nan 0.000 0.554 313 I N 0.287 120.907 120.570 0.084 0.000 2.756 313 I HA 0.167 4.337 4.170 0.000 0.000 0.262 313 I C 2.125 178.437 176.117 0.326 0.000 1.225 313 I CA 1.169 62.566 61.300 0.161 0.000 1.472 313 I CB -0.218 37.868 38.000 0.143 0.000 1.094 313 I HN 0.363 nan 8.210 nan 0.000 0.454 314 F N 0.702 120.668 119.950 0.026 0.000 2.780 314 F HA 0.279 4.807 4.527 0.000 0.000 0.299 314 F C 2.184 177.996 175.800 0.020 0.000 1.146 314 F CA 0.403 58.416 58.000 0.021 0.000 1.428 314 F CB -0.770 38.241 39.000 0.018 0.000 1.115 314 F HN 0.227 nan 8.300 nan 0.000 0.583 315 G N -0.330 108.587 108.800 0.195 0.000 2.195 315 G HA2 -0.153 3.808 3.960 0.000 0.000 0.246 315 G HA3 -0.153 3.808 3.960 0.000 0.000 0.246 315 G C 0.556 175.510 174.900 0.091 0.000 0.984 315 G CA 0.030 45.196 45.100 0.111 0.000 0.633 315 G HN 0.638 nan 8.290 nan 0.000 0.525 316 A N 0.302 123.187 122.820 0.108 0.000 2.322 316 A HA 0.656 4.976 4.320 0.000 0.000 0.269 316 A C 0.581 178.208 177.584 0.072 0.000 1.094 316 A CA 0.062 52.149 52.037 0.084 0.000 0.807 316 A CB 0.392 19.450 19.000 0.096 0.000 1.047 316 A HN 0.389 nan 8.150 nan 0.000 0.487 317 K N 2.211 122.646 120.400 0.059 0.000 2.368 317 K HA 0.164 4.484 4.320 0.000 0.000 0.282 317 K C -1.894 174.740 176.600 0.056 0.000 1.035 317 K CA -1.334 54.983 56.287 0.051 0.000 0.973 317 K CB 0.626 33.151 32.500 0.041 0.000 0.957 317 K HN 0.361 nan 8.250 nan 0.000 0.474 318 P HA -0.217 nan 4.420 nan 0.000 0.216 318 P C 1.183 178.508 177.300 0.042 0.000 1.150 318 P CA 0.775 63.906 63.100 0.051 0.000 0.843 318 P CB 0.176 31.901 31.700 0.042 0.000 0.787 319 L N -0.052 121.193 121.223 0.037 0.000 2.012 319 L HA -0.221 4.119 4.340 0.000 0.000 0.210 319 L C 2.221 179.123 176.870 0.053 0.000 1.073 319 L CA 1.969 56.835 54.840 0.044 0.000 0.748 319 L CB -1.536 40.549 42.059 0.044 0.000 0.891 319 L HN -0.025 nan 8.230 nan 0.000 0.431 320 Q N -1.419 118.411 119.800 0.050 0.000 2.124 320 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 320 Q C 2.425 178.460 176.000 0.058 0.000 0.977 320 Q CA 1.631 57.465 55.803 0.050 0.000 0.850 320 Q CB -0.248 28.518 28.738 0.047 0.000 0.901 320 Q HN 0.626 nan 8.270 nan 0.000 0.429 321 S N 0.647 116.395 115.700 0.081 0.000 2.368 321 S HA -0.151 4.319 4.470 0.000 0.000 0.225 321 S C 1.849 176.469 174.600 0.033 0.000 1.030 321 S CA 0.881 59.164 58.200 0.138 0.000 0.999 321 S CB -0.168 63.136 63.200 0.174 0.000 0.844 321 S HN 0.323 nan 8.310 nan 0.000 0.459 322 L N 1.772 122.989 121.223 -0.011 0.000 2.046 322 L HA -0.083 4.258 4.340 0.000 0.000 0.208 322 L C 2.384 179.171 176.870 -0.138 0.000 1.077 322 L CA 1.960 56.730 54.840 -0.117 0.000 0.747 322 L CB -0.969 41.011 42.059 -0.131 0.000 0.896 322 L HN 0.384 nan 8.230 nan 0.000 0.432 323 Q N -1.243 118.554 119.800 -0.006 0.000 2.050 323 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 323 Q C 2.165 178.129 176.000 -0.060 0.000 0.980 323 Q CA 2.023 57.857 55.803 0.051 0.000 0.840 323 Q CB -0.335 28.451 28.738 0.080 0.000 0.898 323 Q HN 0.467 nan 8.270 nan 0.000 0.424 324 V N 0.374 120.231 119.914 -0.094 0.000 2.407 324 V HA -0.313 3.808 4.120 0.000 0.000 0.248 324 V C 2.390 178.240 176.094 -0.407 0.000 1.055 324 V CA 1.539 63.755 62.300 -0.140 0.000 1.049 324 V CB -0.615 31.210 31.823 0.003 0.000 0.662 324 V HN 0.606 nan 8.190 nan 0.000 0.455 325 C N -0.132 118.696 119.300 -0.786 0.000 2.413 325 C HA -0.150 4.310 4.460 0.000 0.000 0.277 325 C C 2.741 177.424 174.990 -0.511 0.000 1.228 325 C CA 1.538 59.871 59.018 -1.141 0.000 1.731 325 C CB -0.875 26.214 27.740 -1.085 0.000 2.042 325 C HN 0.412 nan 8.230 nan 0.000 0.468 326 V N 0.550 120.273 119.914 -0.319 0.000 2.332 326 V HA -0.268 3.853 4.120 0.000 0.000 0.248 326 V C 2.515 178.536 176.094 -0.122 0.000 1.055 326 V CA 2.442 64.639 62.300 -0.172 0.000 1.038 326 V CB -0.867 30.915 31.823 -0.068 0.000 0.651 326 V HN 0.647 nan 8.190 nan 0.000 0.450 327 Q N -0.871 118.860 119.800 -0.114 0.000 2.297 327 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 327 Q C 2.124 178.073 176.000 -0.084 0.000 0.962 327 Q CA 1.792 57.550 55.803 -0.076 0.000 0.879 327 Q CB -0.050 28.654 28.738 -0.056 0.000 0.947 327 Q HN 0.663 nan 8.270 nan 0.000 0.462 328 T N -0.674 113.801 114.554 -0.133 0.000 3.046 328 T HA 0.112 4.463 4.350 0.000 0.000 0.242 328 T C 0.550 175.199 174.700 -0.085 0.000 1.018 328 T CA -0.092 61.948 62.100 -0.100 0.000 1.131 328 T CB 0.408 69.218 68.868 -0.095 0.000 0.904 328 T HN -0.098 nan 8.240 nan 0.000 0.459 329 V N 3.374 123.209 119.914 -0.132 0.000 2.555 329 V HA 0.260 4.381 4.120 0.000 0.000 0.286 329 V C 1.042 177.109 176.094 -0.044 0.000 1.044 329 V CA -0.090 62.171 62.300 -0.065 0.000 1.026 329 V CB 1.154 32.939 31.823 -0.064 0.000 0.981 329 V HN 0.276 nan 8.190 nan 0.000 0.480 330 R N 1.633 122.126 120.500 -0.011 0.000 2.344 330 R HA 0.137 4.477 4.340 0.000 0.000 0.209 330 R C 1.014 177.304 176.300 -0.017 0.000 0.886 330 R CA 0.389 56.479 56.100 -0.018 0.000 1.040 330 R CB 0.217 30.512 30.300 -0.008 0.000 1.114 330 R HN 0.832 nan 8.270 nan 0.000 0.547 331 T N -1.103 113.452 114.554 0.002 0.000 2.849 331 T HA 0.296 4.646 4.350 0.000 0.000 0.276 331 T C 0.235 174.904 174.700 -0.052 0.000 0.971 331 T CA -0.642 61.452 62.100 -0.009 0.000 0.949 331 T CB 1.267 70.148 68.868 0.021 0.000 1.093 331 T HN -0.198 nan 8.240 nan 0.000 0.545 332 Q N 0.321 120.070 119.800 -0.085 0.000 2.294 332 Q HA 0.532 4.873 4.340 0.000 0.000 0.257 332 Q C -1.184 174.656 176.000 -0.266 0.000 0.955 332 Q CA -0.537 55.143 55.803 -0.205 0.000 0.936 332 Q CB 0.710 29.331 28.738 -0.195 0.000 1.188 332 Q HN 0.662 nan 8.270 nan 0.000 0.420 333 V N 6.178 125.875 119.914 -0.361 0.000 2.604 333 V HA 0.528 4.648 4.120 0.000 0.000 0.305 333 V C -1.719 174.014 176.094 -0.602 0.000 1.043 333 V CA -0.656 61.464 62.300 -0.299 0.000 0.888 333 V CB 1.365 33.199 31.823 0.017 0.000 0.995 333 V HN 0.820 nan 8.190 nan 0.000 0.429 334 Y N 6.423 126.490 120.300 -0.388 0.000 2.402 334 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 334 Y C 0.372 176.242 175.900 -0.049 0.000 0.960 334 Y CA -0.500 57.319 58.100 -0.470 0.000 1.228 334 Y CB 1.312 39.076 38.460 -1.161 0.000 1.120 334 Y HN 0.458 nan 8.280 nan 0.000 0.491 335 I N 3.400 124.100 120.570 0.216 0.000 2.365 335 I HA 0.565 4.735 4.170 0.000 0.000 0.291 335 I C 0.081 176.374 176.117 0.293 0.000 1.004 335 I CA -0.721 60.712 61.300 0.222 0.000 1.311 335 I CB 1.251 39.338 38.000 0.145 0.000 1.401 335 I HN 0.617 nan 8.210 nan 0.000 0.491 336 A N 6.652 129.601 122.820 0.215 0.000 2.288 336 A HA 0.715 5.035 4.320 0.000 0.000 0.320 336 A C -0.690 176.966 177.584 0.120 0.000 1.217 336 A CA -0.465 51.664 52.037 0.154 0.000 0.840 336 A CB 1.026 20.104 19.000 0.130 0.000 1.179 336 A HN 0.462 nan 8.150 nan 0.000 0.504 337 V N 3.600 123.584 119.914 0.117 0.000 2.378 337 V HA 0.162 4.283 4.120 0.000 0.000 0.288 337 V C 1.102 177.237 176.094 0.068 0.000 1.016 337 V CA -0.429 61.944 62.300 0.122 0.000 0.840 337 V CB 1.184 33.136 31.823 0.215 0.000 0.994 337 V HN 1.060 nan 8.190 nan 0.000 0.431 338 N N 3.837 122.564 118.700 0.045 0.000 2.142 338 N HA -0.105 4.635 4.740 0.000 0.000 0.186 338 N C 0.642 176.160 175.510 0.013 0.000 1.023 338 N CA 1.136 54.195 53.050 0.015 0.000 0.852 338 N CB 0.151 38.646 38.487 0.012 0.000 0.998 338 N HN 0.821 nan 8.380 nan 0.000 0.424 339 D N -0.613 119.810 120.400 0.038 0.000 2.277 339 D HA 0.104 4.744 4.640 0.000 0.000 0.249 339 D C 0.887 177.227 176.300 0.066 0.000 1.134 339 D CA -0.297 53.727 54.000 0.040 0.000 0.863 339 D CB 1.130 41.956 40.800 0.043 0.000 1.143 339 D HN -0.021 nan 8.370 nan 0.000 0.458 340 K N 3.547 123.972 120.400 0.040 0.000 2.057 340 K HA -0.061 4.259 4.320 0.000 0.000 0.206 340 K C 1.654 178.324 176.600 0.116 0.000 1.050 340 K CA 1.687 58.010 56.287 0.060 0.000 0.935 340 K CB -0.404 32.101 32.500 0.009 0.000 0.715 340 K HN 0.443 nan 8.250 nan 0.000 0.439 341 A N 0.535 123.401 122.820 0.076 0.000 1.933 341 A HA -0.090 4.230 4.320 0.000 0.000 0.218 341 A C 2.112 179.743 177.584 0.077 0.000 1.175 341 A CA 1.567 53.646 52.037 0.070 0.000 0.628 341 A CB -0.675 18.351 19.000 0.044 0.000 0.814 341 A HN 0.371 nan 8.150 nan 0.000 0.444 342 L N -1.613 119.659 121.223 0.081 0.000 2.027 342 L HA -0.103 4.238 4.340 0.000 0.000 0.206 342 L C 2.285 179.204 176.870 0.082 0.000 1.074 342 L CA 2.343 57.226 54.840 0.071 0.000 0.745 342 L CB -0.961 41.138 42.059 0.066 0.000 0.898 342 L HN 0.521 nan 8.230 nan 0.000 0.433 343 Y N 0.540 120.845 120.300 0.008 0.000 2.081 343 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 343 Y C 2.446 178.352 175.900 0.010 0.000 1.163 343 Y CA 2.331 60.434 58.100 0.005 0.000 1.135 343 Y CB -0.157 38.300 38.460 -0.005 0.000 0.970 343 Y HN 0.289 nan 8.280 nan 0.000 0.498 344 E N 0.150 120.434 120.200 0.139 0.000 2.077 344 E HA -0.264 4.087 4.350 0.000 0.000 0.193 344 E C 2.191 178.769 176.600 -0.037 0.000 0.989 344 E CA 1.391 57.817 56.400 0.042 0.000 0.800 344 E CB -0.522 29.245 29.700 0.112 0.000 0.746 344 E HN 0.631 nan 8.360 nan 0.000 0.452 345 Q N 1.161 120.956 119.800 -0.008 0.000 2.050 345 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 345 Q C 2.280 178.261 176.000 -0.031 0.000 0.980 345 Q CA 1.325 57.123 55.803 -0.009 0.000 0.840 345 Q CB -0.137 28.607 28.738 0.010 0.000 0.898 345 Q HN 0.136 nan 8.270 nan 0.000 0.424 346 V N 0.585 120.465 119.914 -0.057 0.000 2.295 346 V HA -0.231 3.889 4.120 0.000 0.000 0.246 346 V C 2.615 178.663 176.094 -0.076 0.000 1.049 346 V CA 1.613 63.877 62.300 -0.059 0.000 1.024 346 V CB -0.513 31.268 31.823 -0.070 0.000 0.648 346 V HN 0.184 nan 8.190 nan 0.000 0.447 347 V N -0.838 118.949 119.914 -0.211 0.000 2.358 347 V HA -0.291 3.830 4.120 0.000 0.000 0.246 347 V C 2.352 178.431 176.094 -0.025 0.000 1.047 347 V CA 2.171 64.359 62.300 -0.187 0.000 1.035 347 V CB -0.529 31.026 31.823 -0.446 0.000 0.658 347 V HN 0.433 nan 8.190 nan 0.000 0.452 348 M N -0.232 119.340 119.600 -0.046 0.000 2.080 348 M HA -0.212 4.268 4.480 0.000 0.000 0.260 348 M C 1.998 178.304 176.300 0.010 0.000 1.068 348 M CA 2.009 57.306 55.300 -0.005 0.000 1.109 348 M CB -0.627 31.969 32.600 -0.007 0.000 1.342 348 M HN 0.332 nan 8.290 nan 0.000 0.405 349 D N -0.692 119.715 120.400 0.012 0.000 2.144 349 D HA -0.169 4.472 4.640 0.000 0.000 0.200 349 D C 1.644 177.955 176.300 0.019 0.000 0.978 349 D CA 1.103 55.110 54.000 0.011 0.000 0.833 349 D CB -0.464 40.344 40.800 0.013 0.000 0.961 349 D HN 0.408 nan 8.370 nan 0.000 0.470 350 Y N 1.430 121.694 120.300 -0.060 0.000 2.128 350 Y HA -0.184 4.367 4.550 0.000 0.000 0.284 350 Y C 2.090 177.960 175.900 -0.050 0.000 1.154 350 Y CA 1.444 59.509 58.100 -0.059 0.000 1.149 350 Y CB -0.406 38.008 38.460 -0.076 0.000 0.976 350 Y HN -0.091 nan 8.280 nan 0.000 0.505 351 L N -0.072 121.118 121.223 -0.056 0.000 2.056 351 L HA -0.185 4.155 4.340 0.000 0.000 0.207 351 L C 2.215 179.001 176.870 -0.140 0.000 1.078 351 L CA 1.838 56.605 54.840 -0.122 0.000 0.749 351 L CB -0.665 41.407 42.059 0.021 0.000 0.901 351 L HN 0.231 nan 8.230 nan 0.000 0.433 352 D N 0.144 120.493 120.400 -0.085 0.000 2.144 352 D HA -0.247 4.393 4.640 0.000 0.000 0.199 352 D C 1.921 178.163 176.300 -0.097 0.000 0.984 352 D CA 1.256 55.214 54.000 -0.071 0.000 0.834 352 D CB 0.031 40.807 40.800 -0.041 0.000 0.955 352 D HN 0.178 nan 8.370 nan 0.000 0.465 353 N N -0.776 117.847 118.700 -0.129 0.000 2.309 353 N HA -0.069 4.672 4.740 0.000 0.000 0.182 353 N C 1.602 177.017 175.510 -0.158 0.000 1.018 353 N CA 0.818 53.790 53.050 -0.130 0.000 0.876 353 N CB -0.048 38.362 38.487 -0.127 0.000 0.972 353 N HN 0.259 nan 8.380 nan 0.000 0.434 354 L N -1.154 119.934 121.223 -0.225 0.000 2.095 354 L HA 0.097 4.438 4.340 0.000 0.000 0.204 354 L C 0.263 177.060 176.870 -0.122 0.000 1.080 354 L CA 0.744 55.466 54.840 -0.197 0.000 0.759 354 L CB -0.028 41.872 42.059 -0.265 0.000 0.914 354 L HN 0.008 nan 8.230 nan 0.000 0.439 355 K N 0.004 120.340 120.400 -0.107 0.000 2.764 355 K HA 0.352 4.673 4.320 0.000 0.000 0.239 355 K C -2.548 174.018 176.600 -0.057 0.000 1.048 355 K CA -1.772 54.474 56.287 -0.069 0.000 1.057 355 K CB 1.353 33.818 32.500 -0.058 0.000 1.251 355 K HN -0.237 nan 8.250 nan 0.000 0.524 356 P HA 0.109 nan 4.420 nan 0.000 0.264 356 P C 0.886 178.169 177.300 -0.028 0.000 1.183 356 P CA 0.078 63.155 63.100 -0.038 0.000 0.763 356 P CB 0.789 32.470 31.700 -0.032 0.000 0.807 357 R N 1.900 122.386 120.500 -0.024 0.000 2.081 357 R HA -0.038 4.302 4.340 0.000 0.000 0.235 357 R C 0.508 176.800 176.300 -0.013 0.000 1.131 357 R CA 1.301 57.391 56.100 -0.016 0.000 0.960 357 R CB 0.006 30.299 30.300 -0.011 0.000 0.856 357 R HN 0.324 nan 8.270 nan 0.000 0.436 358 V N 0.000 119.906 119.914 -0.013 0.000 2.409 358 V HA 0.000 4.120 4.120 0.000 0.000 0.244 358 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 358 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556