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 3kmr_1_A DATA FIRST_RESID 182 DATA SEQUENCE PEVGELIEKV RKAHQETFPA LCQLGKYTTN NSSEQRVSLD IDLWDKFSEL DATA SEQUENCE STKCIIKTVE FAKQLPGFTT LTIADQITLL KAACLDILIL RICTRYTPEQ DATA SEQUENCE DTMTFSDGLT LNRTQMHNAG FGPLTDLVFA FANQLLPLEM DDAETGLLSA DATA SEQUENCE ICLICGDRQD LEQPDRVDML QEPLLEALKV YVRKRRPSRP HMFPKMLMKI DATA SEQUENCE TDLRSISAKG AERVITLKME IPGSMPPLIQ EMLE 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 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P C 0.000 177.303 177.300 0.005 0.000 1.155 182 P CA 0.000 63.104 63.100 0.006 0.000 0.800 182 P CB 0.000 31.702 31.700 0.003 0.000 0.726 183 E N 0.571 120.773 120.200 0.002 0.000 2.208 183 E HA -0.015 4.276 4.350 -0.099 0.000 0.193 183 E C 1.827 178.427 176.600 -0.000 0.000 0.988 183 E CA 0.995 57.395 56.400 0.001 0.000 0.828 183 E CB 0.289 29.989 29.700 -0.000 0.000 0.763 183 E HN 0.155 nan 8.360 nan 0.000 0.478 184 V N 0.372 120.287 119.914 0.001 0.000 2.358 184 V HA -0.175 3.886 4.120 -0.099 0.000 0.246 184 V C 2.506 178.601 176.094 0.002 0.000 1.047 184 V CA 1.786 64.086 62.300 0.000 0.000 1.035 184 V CB -0.958 30.866 31.823 0.002 0.000 0.658 184 V HN 0.358 nan 8.190 nan 0.000 0.452 185 G N -0.581 108.225 108.800 0.011 0.000 2.469 185 G HA2 -0.261 3.640 3.960 -0.099 0.000 0.219 185 G HA3 -0.261 3.640 3.960 -0.099 0.000 0.219 185 G C 1.497 176.398 174.900 0.002 0.000 1.150 185 G CA 0.969 46.078 45.100 0.016 0.000 0.763 185 G HN 0.558 nan 8.290 nan 0.000 0.561 186 E N -0.434 119.766 120.200 -0.000 0.000 2.072 186 E HA -0.071 4.219 4.350 -0.099 0.000 0.191 186 E C 2.435 179.027 176.600 -0.014 0.000 0.985 186 E CA 0.709 57.106 56.400 -0.005 0.000 0.801 186 E CB -0.167 29.532 29.700 -0.002 0.000 0.750 186 E HN 0.355 nan 8.360 nan 0.000 0.452 187 L N 1.353 122.566 121.223 -0.016 0.000 2.017 187 L HA -0.179 4.102 4.340 -0.099 0.000 0.208 187 L C 2.065 178.911 176.870 -0.041 0.000 1.073 187 L CA 1.526 56.352 54.840 -0.024 0.000 0.745 187 L CB -0.341 41.707 42.059 -0.018 0.000 0.894 187 L HN 0.089 nan 8.230 nan 0.000 0.432 188 I N -0.369 120.166 120.570 -0.058 0.000 2.127 188 I HA -0.304 3.806 4.170 -0.099 0.000 0.241 188 I C 2.541 178.593 176.117 -0.108 0.000 1.075 188 I CA 1.671 62.897 61.300 -0.122 0.000 1.334 188 I CB -0.392 37.509 38.000 -0.166 0.000 1.040 188 I HN 0.366 nan 8.210 nan 0.000 0.405 189 E N 1.460 121.624 120.200 -0.061 0.000 2.110 189 E HA -0.233 4.057 4.350 -0.099 0.000 0.193 189 E C 1.994 178.585 176.600 -0.015 0.000 0.988 189 E CA 1.643 58.024 56.400 -0.032 0.000 0.804 189 E CB -0.034 29.661 29.700 -0.009 0.000 0.745 189 E HN 0.238 nan 8.360 nan 0.000 0.458 190 K N -0.653 119.737 120.400 -0.016 0.000 2.057 190 K HA -0.059 4.201 4.320 -0.099 0.000 0.207 190 K C 2.053 178.652 176.600 -0.002 0.000 1.049 190 K CA 1.329 57.609 56.287 -0.010 0.000 0.931 190 K CB -0.198 32.290 32.500 -0.021 0.000 0.714 190 K HN 0.014 nan 8.250 nan 0.000 0.440 191 V N 0.882 120.790 119.914 -0.010 0.000 2.379 191 V HA -0.172 3.889 4.120 -0.099 0.000 0.245 191 V C 2.346 178.506 176.094 0.109 0.000 1.044 191 V CA 1.544 63.863 62.300 0.032 0.000 1.036 191 V CB -0.443 31.382 31.823 0.004 0.000 0.664 191 V HN 0.304 nan 8.190 nan 0.000 0.453 192 R N 0.791 121.309 120.500 0.030 0.000 2.080 192 R HA -0.263 4.018 4.340 -0.099 0.000 0.236 192 R C 2.420 178.790 176.300 0.117 0.000 1.137 192 R CA 2.408 58.538 56.100 0.049 0.000 0.943 192 R CB -0.312 29.972 30.300 -0.027 0.000 0.846 192 R HN 0.504 nan 8.270 nan 0.000 0.431 193 K N -0.118 120.331 120.400 0.082 0.000 2.026 193 K HA -0.129 4.132 4.320 -0.099 0.000 0.208 193 K C 2.006 178.679 176.600 0.122 0.000 1.048 193 K CA 1.487 57.823 56.287 0.082 0.000 0.929 193 K CB -0.244 32.285 32.500 0.048 0.000 0.713 193 K HN 0.272 nan 8.250 nan 0.000 0.439 194 A N 0.707 123.618 122.820 0.151 0.000 1.892 194 A HA -0.272 3.989 4.320 -0.099 0.000 0.218 194 A C 2.046 179.896 177.584 0.443 0.000 1.188 194 A CA 2.210 54.387 52.037 0.234 0.000 0.631 194 A CB -1.059 18.006 19.000 0.109 0.000 0.822 194 A HN 0.680 nan 8.150 nan 0.000 0.447 195 H N -0.930 118.349 119.070 0.350 0.000 2.299 195 H HA -0.105 4.407 4.556 -0.074 0.000 0.302 195 H C 2.225 177.612 175.328 0.099 0.000 1.078 195 H CA 2.083 58.186 56.048 0.092 0.000 1.323 195 H CB -0.360 29.363 29.762 -0.064 0.000 1.381 195 H HN 0.559 nan 8.280 nan 0.000 0.498 196 Q N 0.248 120.080 119.800 0.054 0.000 2.112 196 Q HA -0.208 4.072 4.340 -0.099 0.000 0.206 196 Q C 1.857 177.860 176.000 0.006 0.000 0.987 196 Q CA 2.150 57.967 55.803 0.023 0.000 0.858 196 Q CB -0.010 28.780 28.738 0.088 0.000 0.905 196 Q HN 0.676 nan 8.270 nan 0.000 0.420 197 E N -1.036 119.188 120.200 0.040 0.000 2.482 197 E HA -0.077 4.214 4.350 -0.099 0.000 0.196 197 E C 1.089 177.708 176.600 0.031 0.000 1.047 197 E CA 1.211 57.633 56.400 0.036 0.000 0.869 197 E CB 0.330 30.061 29.700 0.051 0.000 0.836 197 E HN 0.477 nan 8.360 nan 0.000 0.520 198 T N -2.371 112.199 114.554 0.027 0.000 3.084 198 T HA 0.163 4.454 4.350 -0.099 0.000 0.270 198 T C -0.169 174.541 174.700 0.017 0.000 1.008 198 T CA -0.538 61.582 62.100 0.034 0.000 0.900 198 T CB -0.017 68.909 68.868 0.096 0.000 1.084 198 T HN 0.035 nan 8.240 nan 0.000 0.538 199 F N 3.316 123.121 119.950 -0.242 0.000 2.828 199 F HA 0.508 5.033 4.527 -0.003 0.000 0.355 199 F C -2.873 172.814 175.800 -0.189 0.000 1.200 199 F CA -2.311 55.516 58.000 -0.288 0.000 1.062 199 F CB 1.742 40.364 39.000 -0.631 0.000 1.351 199 F HN -0.141 nan 8.300 nan 0.000 0.504 200 P HA 0.255 nan 4.420 nan 0.000 0.271 200 P C -0.624 176.313 177.300 -0.606 0.000 1.216 200 P CA -0.090 62.772 63.100 -0.397 0.000 0.771 200 P CB 1.188 32.723 31.700 -0.276 0.000 0.864 201 A N 3.040 125.705 122.820 -0.258 0.000 2.351 201 A HA 0.118 4.378 4.320 -0.099 0.000 0.257 201 A C 1.399 178.904 177.584 -0.131 0.000 1.087 201 A CA -0.487 51.477 52.037 -0.122 0.000 0.798 201 A CB -0.180 18.842 19.000 0.036 0.000 1.033 201 A HN 0.597 nan 8.150 nan 0.000 0.488 202 L N 2.667 123.849 121.223 -0.068 0.000 2.021 202 L HA -0.255 4.026 4.340 -0.099 0.000 0.215 202 L C 2.604 179.452 176.870 -0.037 0.000 1.074 202 L CA 3.045 57.852 54.840 -0.055 0.000 0.760 202 L CB -1.057 40.990 42.059 -0.020 0.000 0.889 202 L HN 0.923 nan 8.230 nan 0.000 0.433 203 C N -1.582 117.708 119.300 -0.016 0.000 2.419 203 C HA -0.139 4.261 4.460 -0.099 0.000 0.281 203 C C 2.347 177.328 174.990 -0.015 0.000 1.336 203 C CA 0.738 59.750 59.018 -0.010 0.000 1.770 203 C CB -1.586 26.155 27.740 0.003 0.000 1.929 203 C HN 0.669 nan 8.230 nan 0.000 0.509 204 Q N 0.478 120.262 119.800 -0.028 0.000 2.311 204 Q HA 0.247 4.528 4.340 -0.099 0.000 0.203 204 Q C 0.531 176.514 176.000 -0.027 0.000 0.954 204 Q CA 0.412 56.198 55.803 -0.029 0.000 0.885 204 Q CB -0.009 28.703 28.738 -0.044 0.000 0.963 204 Q HN 0.697 nan 8.270 nan 0.000 0.471 205 L N 0.127 121.331 121.223 -0.033 0.000 2.357 205 L HA 0.356 4.637 4.340 -0.099 0.000 0.273 205 L C 0.580 177.459 176.870 0.015 0.000 1.080 205 L CA -0.782 54.050 54.840 -0.014 0.000 0.803 205 L CB 0.980 43.021 42.059 -0.031 0.000 1.174 205 L HN -0.021 nan 8.230 nan 0.000 0.443 206 G N 2.120 110.948 108.800 0.046 0.000 2.546 206 G HA2 0.217 4.118 3.960 -0.099 0.000 0.320 206 G HA3 0.217 4.118 3.960 -0.099 0.000 0.320 206 G C -0.129 174.849 174.900 0.131 0.000 0.984 206 G CA -0.490 44.652 45.100 0.070 0.000 1.183 206 G HN 0.524 nan 8.290 nan 0.000 0.443 207 K N 1.256 121.708 120.400 0.086 0.000 2.448 207 K HA 0.220 4.480 4.320 -0.099 0.000 0.278 207 K C -0.538 176.163 176.600 0.168 0.000 1.009 207 K CA 0.398 56.730 56.287 0.075 0.000 0.995 207 K CB 0.558 33.070 32.500 0.020 0.000 0.917 207 K HN 0.714 nan 8.250 nan 0.000 0.481 208 Y N -1.744 118.574 120.300 0.030 0.000 2.562 208 Y HA 0.488 4.970 4.550 -0.113 0.000 0.345 208 Y C -0.516 175.410 175.900 0.043 0.000 1.045 208 Y CA -1.184 56.934 58.100 0.029 0.000 1.028 208 Y CB 1.209 39.683 38.460 0.023 0.000 1.297 208 Y HN 0.607 nan 8.280 nan 0.000 0.463 209 T N -0.995 113.635 114.554 0.127 0.000 2.927 209 T HA 0.744 5.034 4.350 -0.099 0.000 0.286 209 T C -0.670 174.107 174.700 0.130 0.000 1.040 209 T CA -0.630 61.495 62.100 0.042 0.000 1.010 209 T CB 1.763 70.657 68.868 0.042 0.000 1.177 209 T HN 0.986 nan 8.240 nan 0.000 0.546 210 T N -0.532 114.070 114.554 0.079 0.000 2.903 210 T HA 0.394 4.684 4.350 -0.099 0.000 0.299 210 T C 0.142 174.881 174.700 0.065 0.000 1.093 210 T CA -0.813 61.343 62.100 0.094 0.000 1.002 210 T CB 1.360 70.284 68.868 0.094 0.000 1.127 210 T HN 0.520 nan 8.240 nan 0.000 0.488 211 N N 2.407 121.143 118.700 0.061 0.000 2.467 211 N HA 0.059 4.740 4.740 -0.099 0.000 0.184 211 N C -0.005 175.532 175.510 0.046 0.000 1.106 211 N CA 0.104 53.183 53.050 0.047 0.000 0.892 211 N CB -0.322 38.189 38.487 0.041 0.000 0.969 211 N HN 0.639 nan 8.380 nan 0.000 0.454 212 N N 1.675 120.407 118.700 0.053 0.000 2.332 212 N HA -0.087 4.594 4.740 -0.099 0.000 0.274 212 N C 0.340 175.883 175.510 0.055 0.000 1.351 212 N CA 0.199 53.282 53.050 0.055 0.000 0.875 212 N CB 0.141 38.665 38.487 0.062 0.000 1.140 212 N HN 0.103 nan 8.380 nan 0.000 0.489 213 S N 0.483 116.213 115.700 0.050 0.000 3.368 213 S HA -0.279 4.132 4.470 -0.099 0.000 0.381 213 S C 1.256 175.883 174.600 0.044 0.000 0.975 213 S CA 0.771 59.000 58.200 0.048 0.000 1.199 213 S CB -1.964 61.273 63.200 0.061 0.000 0.902 213 S HN 0.763 nan 8.310 nan 0.000 0.472 214 S N 0.242 115.964 115.700 0.037 0.000 2.419 214 S HA -0.121 4.290 4.470 -0.099 0.000 0.233 214 S C 1.451 176.062 174.600 0.019 0.000 1.016 214 S CA 0.851 59.070 58.200 0.032 0.000 0.974 214 S CB -0.280 62.938 63.200 0.030 0.000 0.786 214 S HN 0.841 nan 8.310 nan 0.000 0.492 215 E N 0.756 120.963 120.200 0.013 0.000 2.364 215 E HA 0.059 4.350 4.350 -0.099 0.000 0.203 215 E C 0.458 177.052 176.600 -0.010 0.000 0.888 215 E CA -0.037 56.362 56.400 -0.002 0.000 0.989 215 E CB 0.172 29.872 29.700 -0.001 0.000 0.985 215 E HN 0.846 nan 8.360 nan 0.000 0.499 216 Q N 1.808 121.608 119.800 0.001 0.000 2.296 216 Q HA 0.354 4.634 4.340 -0.099 0.000 0.257 216 Q C -0.345 175.656 176.000 0.001 0.000 0.942 216 Q CA -0.472 55.328 55.803 -0.004 0.000 0.939 216 Q CB 1.307 30.049 28.738 0.007 0.000 1.198 216 Q HN -0.158 nan 8.270 nan 0.000 0.429 217 R N 1.949 122.428 120.500 -0.035 0.000 2.449 217 R HA 0.223 4.504 4.340 -0.099 0.000 0.296 217 R C -0.105 176.220 176.300 0.041 0.000 1.047 217 R CA 0.011 56.083 56.100 -0.047 0.000 1.018 217 R CB 0.699 30.857 30.300 -0.237 0.000 0.962 217 R HN 0.687 nan 8.270 nan 0.000 0.428 218 V N -0.301 119.697 119.914 0.139 0.000 3.126 218 V HA 0.341 4.401 4.120 -0.099 0.000 0.314 218 V C 1.115 177.320 176.094 0.184 0.000 1.138 218 V CA -0.408 61.969 62.300 0.128 0.000 1.034 218 V CB 1.871 33.745 31.823 0.084 0.000 1.075 218 V HN 0.826 nan 8.190 nan 0.000 0.442 219 S N 1.496 117.257 115.700 0.101 0.000 2.383 219 S HA 0.093 4.504 4.470 -0.099 0.000 0.227 219 S C 0.299 174.890 174.600 -0.015 0.000 1.026 219 S CA 1.620 59.850 58.200 0.050 0.000 0.981 219 S CB -0.380 62.831 63.200 0.018 0.000 0.818 219 S HN 1.305 nan 8.310 nan 0.000 0.472 220 L N 0.833 122.060 121.223 0.008 0.000 2.611 220 L HA 0.485 4.766 4.340 -0.099 0.000 0.260 220 L C -2.151 174.750 176.870 0.052 0.000 0.924 220 L CA -0.334 54.509 54.840 0.005 0.000 0.901 220 L CB 2.239 44.263 42.059 -0.059 0.000 1.369 220 L HN 0.098 nan 8.230 nan 0.000 0.415 221 D N 4.065 124.521 120.400 0.094 0.000 2.329 221 D HA 0.132 4.713 4.640 -0.099 0.000 0.232 221 D C 0.992 177.386 176.300 0.157 0.000 1.088 221 D CA -0.311 53.754 54.000 0.108 0.000 0.835 221 D CB 1.499 42.364 40.800 0.108 0.000 1.078 221 D HN 0.653 nan 8.370 nan 0.000 0.495 222 I N 4.294 124.946 120.570 0.137 0.000 2.142 222 I HA -0.240 3.870 4.170 -0.099 0.000 0.240 222 I C 1.412 177.649 176.117 0.199 0.000 1.078 222 I CA 1.638 63.051 61.300 0.188 0.000 1.343 222 I CB -0.058 38.019 38.000 0.129 0.000 1.046 222 I HN 0.375 nan 8.210 nan 0.000 0.405 223 D N 0.388 120.864 120.400 0.127 0.000 2.123 223 D HA -0.196 4.384 4.640 -0.099 0.000 0.196 223 D C 2.333 178.687 176.300 0.090 0.000 0.992 223 D CA 1.637 55.692 54.000 0.092 0.000 0.833 223 D CB -0.332 40.510 40.800 0.069 0.000 0.954 223 D HN 0.399 nan 8.370 nan 0.000 0.455 224 L N 0.076 121.370 121.223 0.118 0.000 2.027 224 L HA -0.108 4.173 4.340 -0.099 0.000 0.206 224 L C 2.641 179.616 176.870 0.175 0.000 1.074 224 L CA 0.868 55.777 54.840 0.115 0.000 0.745 224 L CB -0.450 41.678 42.059 0.115 0.000 0.898 224 L HN 0.251 nan 8.230 nan 0.000 0.433 225 W N 2.023 123.378 121.300 0.091 0.000 2.318 225 W HA -0.283 4.321 4.660 -0.093 0.000 0.313 225 W C 1.903 178.471 176.519 0.081 0.000 1.221 225 W CA 2.003 59.427 57.345 0.131 0.000 1.266 225 W CB -0.213 29.296 29.460 0.082 0.000 1.150 225 W HN 0.292 nan 8.180 nan 0.000 0.496 226 D N 0.416 120.734 120.400 -0.137 0.000 2.104 226 D HA -0.205 4.376 4.640 -0.099 0.000 0.194 226 D C 2.035 178.174 176.300 -0.268 0.000 0.994 226 D CA 2.047 55.895 54.000 -0.252 0.000 0.830 226 D CB -0.483 40.286 40.800 -0.052 0.000 0.959 226 D HN 0.271 nan 8.370 nan 0.000 0.452 227 K N -0.366 119.944 120.400 -0.150 0.000 2.025 227 K HA -0.104 4.156 4.320 -0.099 0.000 0.207 227 K C 2.053 178.516 176.600 -0.228 0.000 1.049 227 K CA 0.603 56.801 56.287 -0.148 0.000 0.933 227 K CB -0.278 32.171 32.500 -0.085 0.000 0.714 227 K HN 0.057 nan 8.250 nan 0.000 0.438 228 F N 2.183 121.882 119.950 -0.418 0.000 2.134 228 F HA -0.224 4.241 4.527 -0.105 0.000 0.299 228 F C 2.328 177.830 175.800 -0.497 0.000 1.097 228 F CA 1.748 59.463 58.000 -0.475 0.000 1.264 228 F CB -0.692 38.147 39.000 -0.269 0.000 1.001 228 F HN 0.025 nan 8.300 nan 0.000 0.479 229 S N -0.657 114.487 115.700 -0.927 0.000 2.383 229 S HA -0.175 4.235 4.470 -0.099 0.000 0.227 229 S C 2.030 176.283 174.600 -0.578 0.000 1.026 229 S CA 1.061 58.627 58.200 -1.057 0.000 0.981 229 S CB -0.721 61.595 63.200 -1.473 0.000 0.818 229 S HN 0.453 nan 8.310 nan 0.000 0.472 230 E N 1.724 121.664 120.200 -0.433 0.000 2.051 230 E HA -0.025 4.266 4.350 -0.099 0.000 0.192 230 E C 2.057 178.537 176.600 -0.201 0.000 0.991 230 E CA 1.115 57.360 56.400 -0.258 0.000 0.799 230 E CB -0.497 29.087 29.700 -0.192 0.000 0.748 230 E HN 0.599 nan 8.360 nan 0.000 0.449 231 L N 0.435 121.532 121.223 -0.211 0.000 2.083 231 L HA -0.180 4.100 4.340 -0.099 0.000 0.209 231 L C 2.580 179.401 176.870 -0.083 0.000 1.083 231 L CA 1.110 55.883 54.840 -0.113 0.000 0.752 231 L CB -0.289 41.691 42.059 -0.133 0.000 0.899 231 L HN 0.019 nan 8.230 nan 0.000 0.433 232 S N -0.944 114.626 115.700 -0.217 0.000 2.368 232 S HA -0.187 4.223 4.470 -0.099 0.000 0.225 232 S C 1.996 176.516 174.600 -0.132 0.000 1.030 232 S CA 1.821 59.900 58.200 -0.201 0.000 0.999 232 S CB -0.342 62.594 63.200 -0.440 0.000 0.844 232 S HN 0.451 nan 8.310 nan 0.000 0.459 233 T N 2.430 116.889 114.554 -0.158 0.000 2.684 233 T HA -0.112 4.179 4.350 -0.099 0.000 0.267 233 T C 1.780 176.448 174.700 -0.054 0.000 1.036 233 T CA 1.270 63.310 62.100 -0.101 0.000 1.148 233 T CB -0.258 68.543 68.868 -0.112 0.000 0.863 233 T HN 0.417 nan 8.240 nan 0.000 0.436 234 K N 0.145 120.516 120.400 -0.048 0.000 2.097 234 K HA -0.068 4.192 4.320 -0.099 0.000 0.206 234 K C 2.670 179.275 176.600 0.009 0.000 1.049 234 K CA 1.146 57.423 56.287 -0.016 0.000 0.933 234 K CB -0.496 31.997 32.500 -0.011 0.000 0.717 234 K HN 0.337 nan 8.250 nan 0.000 0.442 235 C N 1.034 120.346 119.300 0.021 0.000 2.457 235 C HA -0.001 4.399 4.460 -0.099 0.000 0.278 235 C C 2.450 177.464 174.990 0.040 0.000 1.309 235 C CA 0.214 59.263 59.018 0.052 0.000 1.735 235 C CB -0.783 27.011 27.740 0.091 0.000 1.992 235 C HN 0.363 nan 8.230 nan 0.000 0.493 236 I N 0.673 121.253 120.570 0.017 0.000 2.226 236 I HA -0.199 3.911 4.170 -0.099 0.000 0.245 236 I C 2.317 178.451 176.117 0.028 0.000 1.100 236 I CA 1.712 63.023 61.300 0.019 0.000 1.374 236 I CB -0.391 37.609 38.000 -0.000 0.000 1.057 236 I HN 0.323 nan 8.210 nan 0.000 0.413 237 I N 0.549 121.131 120.570 0.020 0.000 2.163 237 I HA -0.298 3.812 4.170 -0.099 0.000 0.243 237 I C 2.523 178.664 176.117 0.040 0.000 1.085 237 I CA 1.274 62.589 61.300 0.025 0.000 1.347 237 I CB -0.435 37.574 38.000 0.014 0.000 1.044 237 I HN 0.160 nan 8.210 nan 0.000 0.408 238 K N 0.354 120.781 120.400 0.045 0.000 2.103 238 K HA -0.129 4.132 4.320 -0.099 0.000 0.207 238 K C 2.099 178.757 176.600 0.097 0.000 1.048 238 K CA 1.637 57.962 56.287 0.063 0.000 0.930 238 K CB -0.862 31.672 32.500 0.056 0.000 0.716 238 K HN 0.346 nan 8.250 nan 0.000 0.444 239 T N 1.450 116.055 114.554 0.085 0.000 2.746 239 T HA -0.078 4.213 4.350 -0.099 0.000 0.267 239 T C 2.124 176.897 174.700 0.121 0.000 1.039 239 T CA 1.165 63.336 62.100 0.118 0.000 1.142 239 T CB -0.186 68.727 68.868 0.075 0.000 0.866 239 T HN -0.083 nan 8.240 nan 0.000 0.444 240 V N 1.484 121.436 119.914 0.064 0.000 2.343 240 V HA -0.183 3.878 4.120 -0.099 0.000 0.247 240 V C 2.478 178.583 176.094 0.019 0.000 1.051 240 V CA 1.674 63.992 62.300 0.029 0.000 1.036 240 V CB -0.621 31.228 31.823 0.045 0.000 0.654 240 V HN 0.529 nan 8.190 nan 0.000 0.451 241 E N -0.503 119.730 120.200 0.055 0.000 2.085 241 E HA -0.265 4.026 4.350 -0.099 0.000 0.194 241 E C 2.003 178.639 176.600 0.060 0.000 0.994 241 E CA 1.814 58.247 56.400 0.055 0.000 0.801 241 E CB -0.284 29.456 29.700 0.067 0.000 0.743 241 E HN 0.669 nan 8.360 nan 0.000 0.453 242 F N 1.300 121.220 119.950 -0.050 0.000 2.069 242 F HA -0.252 4.219 4.527 -0.094 0.000 0.298 242 F C 2.254 177.969 175.800 -0.141 0.000 1.113 242 F CA 1.581 59.545 58.000 -0.061 0.000 1.214 242 F CB -0.239 38.741 39.000 -0.033 0.000 0.978 242 F HN -0.022 nan 8.300 nan 0.000 0.474 243 A N 0.608 123.195 122.820 -0.388 0.000 1.908 243 A HA -0.247 4.014 4.320 -0.099 0.000 0.218 243 A C 2.176 179.361 177.584 -0.666 0.000 1.181 243 A CA 2.020 53.559 52.037 -0.829 0.000 0.627 243 A CB -0.798 17.599 19.000 -1.005 0.000 0.818 243 A HN 0.519 nan 8.150 nan 0.000 0.445 244 K N -0.545 119.689 120.400 -0.277 0.000 2.280 244 K HA -0.133 4.127 4.320 -0.099 0.000 0.202 244 K C 1.843 178.410 176.600 -0.055 0.000 1.047 244 K CA 1.343 57.611 56.287 -0.031 0.000 0.942 244 K CB -0.122 32.396 32.500 0.029 0.000 0.739 244 K HN 0.646 nan 8.250 nan 0.000 0.457 245 Q N 0.347 120.055 119.800 -0.154 0.000 2.425 245 Q HA 0.115 4.396 4.340 -0.099 0.000 0.204 245 Q C 0.014 175.915 176.000 -0.165 0.000 0.933 245 Q CA 0.013 55.742 55.803 -0.124 0.000 0.939 245 Q CB 0.248 28.929 28.738 -0.096 0.000 1.044 245 Q HN 0.248 nan 8.270 nan 0.000 0.513 246 L N 2.872 123.940 121.223 -0.258 0.000 2.360 246 L HA 0.224 4.504 4.340 -0.099 0.000 0.276 246 L C -2.155 174.686 176.870 -0.049 0.000 1.121 246 L CA -2.044 52.669 54.840 -0.212 0.000 0.845 246 L CB 0.048 41.914 42.059 -0.322 0.000 1.143 246 L HN -0.205 nan 8.230 nan 0.000 0.452 247 P HA -0.004 nan 4.420 nan 0.000 0.261 247 P C 0.874 178.191 177.300 0.029 0.000 1.183 247 P CA 0.870 63.969 63.100 -0.000 0.000 0.761 247 P CB 0.734 32.428 31.700 -0.009 0.000 0.785 248 G N 2.748 111.569 108.800 0.034 0.000 2.253 248 G HA2 -0.392 3.508 3.960 -0.099 0.000 0.251 248 G HA3 -0.392 3.508 3.960 -0.099 0.000 0.251 248 G C 0.881 175.805 174.900 0.040 0.000 0.998 248 G CA 0.254 45.370 45.100 0.027 0.000 0.621 248 G HN 0.501 nan 8.290 nan 0.000 0.524 249 F N 2.757 122.675 119.950 -0.053 0.000 2.095 249 F HA -0.061 4.410 4.527 -0.093 0.000 0.298 249 F C 2.877 178.655 175.800 -0.036 0.000 1.104 249 F CA 3.093 61.062 58.000 -0.051 0.000 1.232 249 F CB -0.380 38.573 39.000 -0.078 0.000 0.987 249 F HN 0.340 nan 8.300 nan 0.000 0.475 250 T N -3.234 111.344 114.554 0.040 0.000 3.160 250 T HA -0.071 4.219 4.350 -0.099 0.000 0.257 250 T C 1.677 176.322 174.700 -0.091 0.000 1.147 250 T CA 0.998 63.074 62.100 -0.040 0.000 1.064 250 T CB -1.132 67.771 68.868 0.059 0.000 0.949 250 T HN 0.465 nan 8.240 nan 0.000 0.526 251 T N -0.105 114.394 114.554 -0.092 0.000 3.067 251 T HA 0.316 4.607 4.350 -0.099 0.000 0.257 251 T C 0.796 175.427 174.700 -0.114 0.000 1.105 251 T CA -0.381 61.671 62.100 -0.079 0.000 1.104 251 T CB -0.587 68.253 68.868 -0.048 0.000 0.925 251 T HN 0.403 nan 8.240 nan 0.000 0.498 252 L N 3.105 124.213 121.223 -0.192 0.000 2.473 252 L HA 0.287 4.568 4.340 -0.099 0.000 0.268 252 L C 1.249 178.011 176.870 -0.179 0.000 1.215 252 L CA -0.682 54.035 54.840 -0.204 0.000 0.823 252 L CB 0.008 41.877 42.059 -0.316 0.000 1.099 252 L HN 0.286 nan 8.230 nan 0.000 0.483 253 T N -1.864 112.610 114.554 -0.133 0.000 2.937 253 T HA 0.039 4.330 4.350 -0.099 0.000 0.316 253 T C 1.457 176.084 174.700 -0.122 0.000 1.079 253 T CA -0.667 61.372 62.100 -0.102 0.000 1.131 253 T CB 0.682 69.507 68.868 -0.070 0.000 1.000 253 T HN 0.342 nan 8.240 nan 0.000 0.549 254 I N 2.023 122.541 120.570 -0.087 0.000 2.208 254 I HA -0.192 3.918 4.170 -0.099 0.000 0.245 254 I C 2.945 179.027 176.117 -0.058 0.000 1.097 254 I CA 1.882 63.139 61.300 -0.072 0.000 1.363 254 I CB -2.106 35.871 38.000 -0.038 0.000 1.051 254 I HN 0.930 nan 8.210 nan 0.000 0.413 255 A N 0.653 123.445 122.820 -0.046 0.000 1.908 255 A HA -0.247 4.014 4.320 -0.099 0.000 0.218 255 A C 1.994 179.555 177.584 -0.038 0.000 1.181 255 A CA 2.235 54.253 52.037 -0.032 0.000 0.627 255 A CB -0.639 18.346 19.000 -0.026 0.000 0.818 255 A HN 0.368 nan 8.150 nan 0.000 0.445 256 D N -0.676 119.684 120.400 -0.067 0.000 2.149 256 D HA -0.090 4.491 4.640 -0.099 0.000 0.201 256 D C 2.254 178.495 176.300 -0.100 0.000 0.972 256 D CA 1.237 55.192 54.000 -0.075 0.000 0.835 256 D CB -0.420 40.324 40.800 -0.092 0.000 0.966 256 D HN 0.628 nan 8.370 nan 0.000 0.476 257 Q N 0.113 119.797 119.800 -0.193 0.000 2.061 257 Q HA -0.131 4.149 4.340 -0.099 0.000 0.204 257 Q C 2.370 178.422 176.000 0.085 0.000 0.984 257 Q CA 0.938 56.611 55.803 -0.217 0.000 0.846 257 Q CB -0.084 28.464 28.738 -0.316 0.000 0.902 257 Q HN 0.350 nan 8.270 nan 0.000 0.421 258 I N 0.221 120.816 120.570 0.042 0.000 2.179 258 I HA -0.275 3.835 4.170 -0.099 0.000 0.242 258 I C 2.253 178.409 176.117 0.065 0.000 1.088 258 I CA 1.258 62.597 61.300 0.065 0.000 1.357 258 I CB -0.382 37.639 38.000 0.034 0.000 1.051 258 I HN 0.219 nan 8.210 nan 0.000 0.409 259 T N 1.345 115.923 114.554 0.041 0.000 2.720 259 T HA -0.153 4.138 4.350 -0.099 0.000 0.268 259 T C 1.940 176.678 174.700 0.064 0.000 1.037 259 T CA 1.320 63.443 62.100 0.039 0.000 1.144 259 T CB -0.325 68.554 68.868 0.019 0.000 0.864 259 T HN 0.230 nan 8.240 nan 0.000 0.444 260 L N 0.170 121.449 121.223 0.094 0.000 2.017 260 L HA -0.048 4.233 4.340 -0.099 0.000 0.208 260 L C 2.524 179.482 176.870 0.147 0.000 1.073 260 L CA 1.168 56.092 54.840 0.140 0.000 0.745 260 L CB -0.585 41.614 42.059 0.233 0.000 0.894 260 L HN 0.246 nan 8.230 nan 0.000 0.432 261 L N -0.343 120.986 121.223 0.177 0.000 2.046 261 L HA -0.229 4.051 4.340 -0.099 0.000 0.208 261 L C 2.656 179.574 176.870 0.081 0.000 1.077 261 L CA 1.438 56.356 54.840 0.131 0.000 0.747 261 L CB -0.374 41.774 42.059 0.148 0.000 0.896 261 L HN 0.190 nan 8.230 nan 0.000 0.432 262 K N -0.237 120.205 120.400 0.071 0.000 2.057 262 K HA -0.138 4.123 4.320 -0.099 0.000 0.207 262 K C 2.187 178.811 176.600 0.040 0.000 1.049 262 K CA 1.381 57.696 56.287 0.047 0.000 0.931 262 K CB -0.271 32.252 32.500 0.039 0.000 0.714 262 K HN 0.289 nan 8.250 nan 0.000 0.440 263 A N 0.990 123.837 122.820 0.045 0.000 1.969 263 A HA -0.021 4.239 4.320 -0.099 0.000 0.218 263 A C 2.134 179.738 177.584 0.034 0.000 1.169 263 A CA 1.700 53.759 52.037 0.036 0.000 0.635 263 A CB -0.335 18.688 19.000 0.038 0.000 0.810 263 A HN 0.319 nan 8.150 nan 0.000 0.445 264 A N -1.779 121.068 122.820 0.045 0.000 2.267 264 A HA 0.156 4.417 4.320 -0.099 0.000 0.213 264 A C 1.961 179.564 177.584 0.031 0.000 1.192 264 A CA 0.771 52.832 52.037 0.039 0.000 0.851 264 A CB -1.169 17.865 19.000 0.056 0.000 0.881 264 A HN 0.679 nan 8.150 nan 0.000 0.494 265 C N -0.303 119.017 119.300 0.033 0.000 2.388 265 C HA -0.150 4.251 4.460 -0.099 0.000 0.277 265 C C 2.459 177.463 174.990 0.023 0.000 1.210 265 C CA 1.618 60.654 59.018 0.030 0.000 1.743 265 C CB -1.357 26.398 27.740 0.026 0.000 2.047 265 C HN 0.604 nan 8.230 nan 0.000 0.458 266 L N 0.506 121.739 121.223 0.018 0.000 2.093 266 L HA -0.105 4.175 4.340 -0.099 0.000 0.208 266 L C 2.246 179.119 176.870 0.005 0.000 1.085 266 L CA 2.228 57.081 54.840 0.020 0.000 0.755 266 L CB -0.876 41.193 42.059 0.017 0.000 0.904 266 L HN 0.436 nan 8.230 nan 0.000 0.435 267 D N 0.493 120.885 120.400 -0.014 0.000 2.092 267 D HA -0.223 4.358 4.640 -0.099 0.000 0.193 267 D C 2.197 178.475 176.300 -0.037 0.000 0.994 267 D CA 1.447 55.419 54.000 -0.046 0.000 0.828 267 D CB -0.064 40.715 40.800 -0.035 0.000 0.963 267 D HN 0.265 nan 8.370 nan 0.000 0.450 268 I N 0.270 120.834 120.570 -0.011 0.000 2.252 268 I HA -0.192 3.918 4.170 -0.099 0.000 0.245 268 I C 2.203 178.320 176.117 -0.000 0.000 1.102 268 I CA 0.658 61.946 61.300 -0.020 0.000 1.385 268 I CB -0.216 37.779 38.000 -0.009 0.000 1.064 268 I HN 0.056 nan 8.210 nan 0.000 0.414 269 L N 0.532 121.776 121.223 0.036 0.000 2.012 269 L HA -0.252 4.028 4.340 -0.099 0.000 0.210 269 L C 2.567 179.503 176.870 0.110 0.000 1.073 269 L CA 1.700 56.592 54.840 0.087 0.000 0.748 269 L CB -0.534 41.585 42.059 0.101 0.000 0.891 269 L HN 0.236 nan 8.230 nan 0.000 0.431 270 I N -0.693 119.926 120.570 0.081 0.000 2.252 270 I HA -0.295 3.815 4.170 -0.099 0.000 0.245 270 I C 2.506 178.645 176.117 0.037 0.000 1.102 270 I CA 0.809 62.154 61.300 0.076 0.000 1.385 270 I CB -0.204 37.801 38.000 0.007 0.000 1.064 270 I HN 0.220 nan 8.210 nan 0.000 0.414 271 L N 1.170 122.398 121.223 0.009 0.000 2.012 271 L HA -0.229 4.052 4.340 -0.099 0.000 0.210 271 L C 2.617 179.504 176.870 0.028 0.000 1.073 271 L CA 1.880 56.759 54.840 0.065 0.000 0.748 271 L CB -0.654 41.407 42.059 0.003 0.000 0.891 271 L HN 0.084 nan 8.230 nan 0.000 0.431 272 R N -0.968 119.538 120.500 0.010 0.000 2.083 272 R HA -0.186 4.095 4.340 -0.099 0.000 0.237 272 R C 2.216 178.633 176.300 0.195 0.000 1.137 272 R CA 1.809 57.958 56.100 0.082 0.000 0.951 272 R CB -0.657 29.755 30.300 0.188 0.000 0.851 272 R HN 0.368 nan 8.270 nan 0.000 0.434 273 I N 0.395 121.023 120.570 0.097 0.000 2.315 273 I HA -0.239 3.872 4.170 -0.099 0.000 0.248 273 I C 1.753 177.820 176.117 -0.084 0.000 1.117 273 I CA 1.187 62.456 61.300 -0.052 0.000 1.404 273 I CB -0.180 37.742 38.000 -0.130 0.000 1.071 273 I HN 0.199 nan 8.210 nan 0.000 0.419 274 C N -0.018 119.262 119.300 -0.032 0.000 2.432 274 C HA -0.084 4.317 4.460 -0.099 0.000 0.280 274 C C 2.602 177.592 174.990 0.000 0.000 1.353 274 C CA 1.331 60.315 59.018 -0.057 0.000 1.766 274 C CB -1.543 26.241 27.740 0.073 0.000 1.924 274 C HN 0.511 nan 8.230 nan 0.000 0.509 275 T N 0.438 115.023 114.554 0.052 0.000 2.929 275 T HA -0.104 4.186 4.350 -0.099 0.000 0.271 275 T C 1.373 176.156 174.700 0.138 0.000 1.085 275 T CA 1.041 63.194 62.100 0.088 0.000 1.125 275 T CB -0.206 68.704 68.868 0.070 0.000 0.874 275 T HN 0.595 nan 8.240 nan 0.000 0.494 276 R N 0.652 121.216 120.500 0.106 0.000 2.831 276 R HA 0.210 4.491 4.340 -0.099 0.000 0.337 276 R C -0.806 175.493 176.300 -0.001 0.000 1.200 276 R CA -0.358 55.766 56.100 0.040 0.000 1.088 276 R CB 0.002 30.292 30.300 -0.018 0.000 1.397 276 R HN 0.341 nan 8.270 nan 0.000 0.581 277 Y N 1.064 121.291 120.300 -0.122 0.000 2.316 277 Y HA 0.121 4.610 4.550 -0.102 0.000 0.331 277 Y C -0.231 175.618 175.900 -0.086 0.000 1.083 277 Y CA -0.088 57.919 58.100 -0.155 0.000 1.206 277 Y CB 1.186 39.528 38.460 -0.197 0.000 1.195 277 Y HN -0.094 nan 8.280 nan 0.000 0.497 278 T N 9.751 123.903 114.554 -0.669 0.000 2.821 278 T HA 0.223 4.514 4.350 -0.099 0.000 0.307 278 T C -2.057 172.136 174.700 -0.845 0.000 1.034 278 T CA -1.278 60.483 62.100 -0.565 0.000 0.953 278 T CB 1.359 70.063 68.868 -0.273 0.000 0.968 278 T HN 0.492 nan 8.240 nan 0.000 0.462 279 P HA -0.100 nan 4.420 nan 0.000 0.215 279 P C 1.369 178.558 177.300 -0.186 0.000 1.157 279 P CA 0.982 63.823 63.100 -0.431 0.000 0.868 279 P CB 0.310 31.942 31.700 -0.114 0.000 0.788 280 E N -0.320 119.792 120.200 -0.147 0.000 2.086 280 E HA -0.234 4.056 4.350 -0.099 0.000 0.205 280 E C 1.826 178.389 176.600 -0.062 0.000 1.027 280 E CA 1.655 58.008 56.400 -0.079 0.000 0.830 280 E CB -0.931 28.725 29.700 -0.072 0.000 0.751 280 E HN 0.324 nan 8.360 nan 0.000 0.456 281 Q N -0.344 119.406 119.800 -0.083 0.000 2.282 281 Q HA 0.137 4.418 4.340 -0.099 0.000 0.206 281 Q C -0.540 175.452 176.000 -0.012 0.000 0.878 281 Q CA 0.490 56.268 55.803 -0.043 0.000 0.944 281 Q CB 0.656 29.371 28.738 -0.039 0.000 1.100 281 Q HN 0.177 nan 8.270 nan 0.000 0.509 282 D N 0.471 120.851 120.400 -0.033 0.000 2.746 282 D HA -0.143 4.438 4.640 -0.099 0.000 0.241 282 D C -0.992 175.485 176.300 0.294 0.000 1.140 282 D CA 1.219 55.312 54.000 0.155 0.000 0.707 282 D CB -0.836 40.069 40.800 0.174 0.000 1.034 282 D HN 0.344 nan 8.370 nan 0.000 0.423 283 T N -1.746 112.863 114.554 0.092 0.000 2.916 283 T HA 0.786 5.077 4.350 -0.099 0.000 0.292 283 T C 0.264 174.989 174.700 0.041 0.000 1.055 283 T CA -1.085 61.085 62.100 0.117 0.000 1.009 283 T CB 1.765 70.641 68.868 0.013 0.000 1.118 283 T HN 0.144 nan 8.240 nan 0.000 0.497 284 M N 1.441 121.043 119.600 0.004 0.000 2.535 284 M HA 0.497 4.917 4.480 -0.099 0.000 0.314 284 M C -0.776 175.410 176.300 -0.191 0.000 1.153 284 M CA -0.690 54.520 55.300 -0.150 0.000 0.924 284 M CB 2.816 35.217 32.600 -0.331 0.000 1.710 284 M HN 0.684 nan 8.290 nan 0.000 0.451 285 T N 2.018 116.436 114.554 -0.226 0.000 2.792 285 T HA 0.599 4.890 4.350 -0.099 0.000 0.280 285 T C -0.671 173.891 174.700 -0.230 0.000 0.990 285 T CA -0.373 61.636 62.100 -0.151 0.000 0.960 285 T CB 0.588 69.403 68.868 -0.088 0.000 0.939 285 T HN 0.244 nan 8.240 nan 0.000 0.439 286 F N 0.813 120.744 119.950 -0.031 0.000 2.368 286 F HA 0.268 4.729 4.527 -0.110 0.000 0.308 286 F C 2.105 177.878 175.800 -0.045 0.000 1.198 286 F CA -0.475 57.525 58.000 -0.001 0.000 1.130 286 F CB 0.519 39.541 39.000 0.037 0.000 1.300 286 F HN 0.477 nan 8.300 nan 0.000 0.537 287 S N -0.149 115.647 115.700 0.160 0.000 2.469 287 S HA -0.154 4.257 4.470 -0.099 0.000 0.238 287 S C 1.305 175.924 174.600 0.032 0.000 0.998 287 S CA 1.212 59.415 58.200 0.004 0.000 0.957 287 S CB -0.460 62.732 63.200 -0.013 0.000 0.764 287 S HN 0.715 nan 8.310 nan 0.000 0.514 288 D N -0.192 120.274 120.400 0.110 0.000 2.339 288 D HA 0.189 4.770 4.640 -0.099 0.000 0.217 288 D C 1.261 177.695 176.300 0.224 0.000 1.050 288 D CA 0.800 54.885 54.000 0.142 0.000 0.856 288 D CB -0.185 40.715 40.800 0.167 0.000 0.922 288 D HN 0.381 nan 8.370 nan 0.000 0.518 289 G N 0.431 109.317 108.800 0.143 0.000 2.213 289 G HA2 -0.253 3.648 3.960 -0.099 0.000 0.226 289 G HA3 -0.253 3.648 3.960 -0.099 0.000 0.226 289 G C 0.036 174.833 174.900 -0.171 0.000 0.992 289 G CA 0.014 45.179 45.100 0.109 0.000 0.632 289 G HN 0.453 nan 8.290 nan 0.000 0.511 290 L N 2.907 123.935 121.223 -0.325 0.000 2.559 290 L HA 0.561 4.841 4.340 -0.099 0.000 0.274 290 L C 0.094 176.867 176.870 -0.162 0.000 1.205 290 L CA 1.087 55.514 54.840 -0.688 0.000 0.907 290 L CB 0.563 42.421 42.059 -0.334 0.000 1.153 290 L HN 0.148 nan 8.230 nan 0.000 0.490 291 T N 7.156 121.573 114.554 -0.229 0.000 2.815 291 T HA 0.530 4.821 4.350 -0.099 0.000 0.289 291 T C -0.346 174.363 174.700 0.015 0.000 1.000 291 T CA -0.379 61.692 62.100 -0.049 0.000 0.958 291 T CB 0.552 69.376 68.868 -0.073 0.000 0.944 291 T HN 0.442 nan 8.240 nan 0.000 0.442 292 L N 4.059 125.351 121.223 0.115 0.000 2.329 292 L HA 0.532 4.812 4.340 -0.099 0.000 0.279 292 L C 0.523 177.482 176.870 0.148 0.000 1.014 292 L CA -1.292 53.633 54.840 0.141 0.000 0.814 292 L CB 1.441 43.641 42.059 0.236 0.000 1.257 292 L HN 0.625 nan 8.230 nan 0.000 0.424 293 N N 1.843 120.613 118.700 0.116 0.000 2.327 293 N HA 0.104 4.785 4.740 -0.099 0.000 0.257 293 N C 0.769 176.352 175.510 0.122 0.000 1.281 293 N CA -0.457 52.666 53.050 0.121 0.000 0.942 293 N CB 0.547 39.065 38.487 0.051 0.000 1.199 293 N HN 0.512 nan 8.380 nan 0.000 0.532 294 R N -0.993 119.489 120.500 -0.031 0.000 2.103 294 R HA -0.149 4.132 4.340 -0.099 0.000 0.242 294 R C 1.267 177.456 176.300 -0.185 0.000 1.142 294 R CA 2.142 57.989 56.100 -0.422 0.000 0.960 294 R CB -0.704 29.150 30.300 -0.744 0.000 0.858 294 R HN 0.758 nan 8.270 nan 0.000 0.439 295 T N 0.766 115.263 114.554 -0.096 0.000 2.746 295 T HA -0.158 4.133 4.350 -0.099 0.000 0.267 295 T C 1.756 176.500 174.700 0.074 0.000 1.039 295 T CA 1.485 63.566 62.100 -0.031 0.000 1.142 295 T CB -0.114 68.730 68.868 -0.040 0.000 0.866 295 T HN 0.426 nan 8.240 nan 0.000 0.444 296 Q N -0.076 119.769 119.800 0.075 0.000 2.119 296 Q HA 0.001 4.282 4.340 -0.099 0.000 0.201 296 Q C 2.460 178.542 176.000 0.136 0.000 0.972 296 Q CA 0.977 56.843 55.803 0.105 0.000 0.847 296 Q CB -0.167 28.627 28.738 0.094 0.000 0.903 296 Q HN 0.401 nan 8.270 nan 0.000 0.433 297 M N -0.051 119.642 119.600 0.156 0.000 2.080 297 M HA -0.211 4.210 4.480 -0.099 0.000 0.260 297 M C 2.204 178.663 176.300 0.264 0.000 1.068 297 M CA 1.623 57.037 55.300 0.191 0.000 1.109 297 M CB -1.390 31.303 32.600 0.157 0.000 1.342 297 M HN 0.378 nan 8.290 nan 0.000 0.405 298 H N 0.872 120.007 119.070 0.107 0.000 2.289 298 H HA -0.169 4.327 4.556 -0.100 0.000 0.294 298 H C 1.519 176.918 175.328 0.118 0.000 1.095 298 H CA 2.308 58.425 56.048 0.114 0.000 1.256 298 H CB -0.316 29.459 29.762 0.022 0.000 1.359 298 H HN 0.537 nan 8.280 nan 0.000 0.487 299 N N -0.019 118.801 118.700 0.199 0.000 2.331 299 N HA -0.057 4.623 4.740 -0.099 0.000 0.180 299 N C 2.050 177.623 175.510 0.105 0.000 1.019 299 N CA 0.537 53.672 53.050 0.142 0.000 0.881 299 N CB -0.010 38.574 38.487 0.162 0.000 0.972 299 N HN 0.343 nan 8.380 nan 0.000 0.435 300 A N 0.293 123.180 122.820 0.111 0.000 2.014 300 A HA 0.167 4.428 4.320 -0.099 0.000 0.218 300 A C 1.795 179.545 177.584 0.277 0.000 1.163 300 A CA 1.684 53.803 52.037 0.136 0.000 0.652 300 A CB -0.097 18.852 19.000 -0.085 0.000 0.808 300 A HN 0.414 nan 8.150 nan 0.000 0.449 301 G N -3.053 105.824 108.800 0.128 0.000 3.468 301 G HA2 -0.087 3.814 3.960 -0.099 0.000 0.219 301 G HA3 -0.087 3.814 3.960 -0.099 0.000 0.219 301 G C 0.748 175.653 174.900 0.008 0.000 0.968 301 G CA 0.249 45.437 45.100 0.146 0.000 0.851 301 G HN 0.225 nan 8.290 nan 0.000 0.524 302 F N 1.960 121.915 119.950 0.007 0.000 2.126 302 F HA 0.206 4.672 4.527 -0.103 0.000 0.299 302 F C 2.590 178.369 175.800 -0.035 0.000 1.096 302 F CA 2.545 60.567 58.000 0.036 0.000 1.255 302 F CB -0.424 38.614 39.000 0.063 0.000 0.997 302 F HN 0.615 nan 8.300 nan 0.000 0.479 303 G N 0.965 109.722 108.800 -0.070 0.000 2.660 303 G HA2 -0.359 3.541 3.960 -0.099 0.000 0.321 303 G HA3 -0.359 3.541 3.960 -0.099 0.000 0.321 303 G C -1.268 173.685 174.900 0.089 0.000 1.246 303 G CA 0.399 45.355 45.100 -0.240 0.000 1.000 303 G HN 0.244 nan 8.290 nan 0.000 0.550 304 P HA 0.048 nan 4.420 nan 0.000 0.228 304 P C 1.969 179.349 177.300 0.134 0.000 1.151 304 P CA 1.253 64.423 63.100 0.117 0.000 0.770 304 P CB -0.127 31.617 31.700 0.073 0.000 0.786 305 L N -1.019 120.309 121.223 0.175 0.000 2.395 305 L HA -0.028 4.252 4.340 -0.099 0.000 0.218 305 L C 2.342 179.356 176.870 0.241 0.000 1.130 305 L CA 0.948 55.920 54.840 0.220 0.000 0.826 305 L CB -1.267 40.978 42.059 0.310 0.000 0.941 305 L HN -0.008 nan 8.230 nan 0.000 0.451 306 T N -0.617 114.080 114.554 0.239 0.000 2.652 306 T HA -0.191 4.099 4.350 -0.099 0.000 0.267 306 T C 1.415 176.210 174.700 0.158 0.000 1.039 306 T CA 1.635 63.847 62.100 0.188 0.000 1.153 306 T CB -0.187 68.768 68.868 0.146 0.000 0.863 306 T HN 0.305 nan 8.240 nan 0.000 0.428 307 D N 1.021 121.472 120.400 0.085 0.000 2.144 307 D HA 0.017 4.597 4.640 -0.099 0.000 0.200 307 D C 2.197 178.562 176.300 0.108 0.000 0.978 307 D CA 0.586 54.622 54.000 0.059 0.000 0.833 307 D CB -0.351 40.459 40.800 0.017 0.000 0.961 307 D HN 0.304 nan 8.370 nan 0.000 0.470 308 L N 0.370 121.656 121.223 0.106 0.000 2.046 308 L HA -0.140 4.140 4.340 -0.099 0.000 0.208 308 L C 2.532 179.471 176.870 0.114 0.000 1.077 308 L CA 0.678 55.577 54.840 0.098 0.000 0.747 308 L CB -0.408 41.700 42.059 0.081 0.000 0.896 308 L HN -0.045 nan 8.230 nan 0.000 0.432 309 V N -0.589 119.395 119.914 0.116 0.000 2.295 309 V HA -0.283 3.777 4.120 -0.099 0.000 0.246 309 V C 2.272 178.352 176.094 -0.023 0.000 1.049 309 V CA 1.855 64.184 62.300 0.048 0.000 1.024 309 V CB -0.610 31.197 31.823 -0.027 0.000 0.648 309 V HN 0.195 nan 8.190 nan 0.000 0.447 310 F N 0.745 120.601 119.950 -0.157 0.000 2.171 310 F HA -0.101 4.369 4.527 -0.095 0.000 0.300 310 F C 2.409 178.058 175.800 -0.252 0.000 1.090 310 F CA 1.290 59.128 58.000 -0.271 0.000 1.293 310 F CB -0.917 37.961 39.000 -0.203 0.000 1.013 310 F HN 0.081 nan 8.300 nan 0.000 0.486 311 A N -0.301 122.556 122.820 0.061 0.000 1.877 311 A HA -0.242 4.019 4.320 -0.099 0.000 0.216 311 A C 2.118 179.695 177.584 -0.012 0.000 1.186 311 A CA 1.532 53.580 52.037 0.019 0.000 0.620 311 A CB -1.424 17.609 19.000 0.055 0.000 0.822 311 A HN 0.376 nan 8.150 nan 0.000 0.443 312 F N 1.043 120.926 119.950 -0.111 0.000 2.095 312 F HA -0.158 4.307 4.527 -0.103 0.000 0.298 312 F C 2.560 178.250 175.800 -0.183 0.000 1.104 312 F CA 1.387 59.314 58.000 -0.121 0.000 1.232 312 F CB -0.517 38.423 39.000 -0.099 0.000 0.987 312 F HN 0.257 nan 8.300 nan 0.000 0.475 313 A N 0.381 123.039 122.820 -0.271 0.000 1.883 313 A HA -0.246 4.014 4.320 -0.099 0.000 0.217 313 A C 2.168 179.492 177.584 -0.434 0.000 1.186 313 A CA 1.955 53.713 52.037 -0.465 0.000 0.624 313 A CB -1.077 17.442 19.000 -0.801 0.000 0.822 313 A HN 0.552 nan 8.150 nan 0.000 0.444 314 N N -0.383 118.067 118.700 -0.416 0.000 2.223 314 N HA -0.157 4.524 4.740 -0.099 0.000 0.185 314 N C 1.806 177.234 175.510 -0.136 0.000 1.016 314 N CA 1.553 54.496 53.050 -0.178 0.000 0.863 314 N CB -0.221 38.210 38.487 -0.093 0.000 0.983 314 N HN 0.698 nan 8.380 nan 0.000 0.429 315 Q N -0.170 119.503 119.800 -0.212 0.000 2.331 315 Q HA 0.043 4.323 4.340 -0.099 0.000 0.203 315 Q C 1.779 177.617 176.000 -0.270 0.000 0.944 315 Q CA 0.239 55.921 55.803 -0.202 0.000 0.892 315 Q CB 0.205 28.831 28.738 -0.188 0.000 0.983 315 Q HN 0.157 nan 8.270 nan 0.000 0.482 316 L N 0.509 121.492 121.223 -0.400 0.000 2.068 316 L HA -0.053 4.227 4.340 -0.099 0.000 0.204 316 L C 1.989 178.746 176.870 -0.189 0.000 1.076 316 L CA 1.167 55.773 54.840 -0.390 0.000 0.753 316 L CB -0.506 41.225 42.059 -0.547 0.000 0.910 316 L HN 0.227 nan 8.230 nan 0.000 0.439 317 L N 0.853 122.000 121.223 -0.126 0.000 1.997 317 L HA -0.170 4.111 4.340 -0.099 0.000 0.216 317 L C -0.544 176.309 176.870 -0.028 0.000 1.074 317 L CA 2.019 56.838 54.840 -0.035 0.000 0.763 317 L CB -1.491 40.596 42.059 0.046 0.000 0.890 317 L HN 0.266 nan 8.230 nan 0.000 0.434 318 P HA -0.104 nan 4.420 nan 0.000 0.237 318 P C 1.504 178.796 177.300 -0.014 0.000 1.178 318 P CA 0.688 63.778 63.100 -0.017 0.000 0.766 318 P CB 0.072 31.762 31.700 -0.017 0.000 0.876 319 L N 0.002 121.206 121.223 -0.030 0.000 2.395 319 L HA 0.028 4.309 4.340 -0.099 0.000 0.218 319 L C 0.900 177.768 176.870 -0.004 0.000 1.130 319 L CA 0.849 55.679 54.840 -0.016 0.000 0.826 319 L CB -1.572 40.465 42.059 -0.036 0.000 0.941 319 L HN 0.025 nan 8.230 nan 0.000 0.451 320 E N -0.502 119.694 120.200 -0.007 0.000 2.297 320 E HA -0.265 4.025 4.350 -0.099 0.000 0.228 320 E C 0.152 176.760 176.600 0.014 0.000 1.213 320 E CA 0.150 56.553 56.400 0.005 0.000 0.712 320 E CB -1.237 28.467 29.700 0.007 0.000 1.202 320 E HN 0.414 nan 8.360 nan 0.000 0.376 321 M N 1.182 120.787 119.600 0.007 0.000 2.248 321 M HA 0.072 4.493 4.480 -0.099 0.000 0.337 321 M C 0.774 177.095 176.300 0.036 0.000 1.121 321 M CA 0.266 55.577 55.300 0.019 0.000 1.155 321 M CB 0.348 32.940 32.600 -0.013 0.000 1.514 321 M HN 0.129 nan 8.290 nan 0.000 0.452 322 D N 0.439 120.879 120.400 0.068 0.000 2.569 322 D HA 0.201 4.781 4.640 -0.099 0.000 0.266 322 D C 0.119 176.449 176.300 0.050 0.000 1.164 322 D CA -0.559 53.491 54.000 0.084 0.000 1.071 322 D CB 0.356 41.235 40.800 0.131 0.000 1.183 322 D HN 0.431 nan 8.370 nan 0.000 0.613 323 D N -0.490 119.963 120.400 0.087 0.000 2.123 323 D HA -0.152 4.429 4.640 -0.099 0.000 0.196 323 D C 1.901 178.190 176.300 -0.018 0.000 0.992 323 D CA 2.034 56.103 54.000 0.115 0.000 0.833 323 D CB -0.382 40.539 40.800 0.202 0.000 0.954 323 D HN 0.534 nan 8.370 nan 0.000 0.455 324 A N 1.097 123.888 122.820 -0.048 0.000 1.877 324 A HA -0.210 4.050 4.320 -0.099 0.000 0.216 324 A C 2.116 179.584 177.584 -0.193 0.000 1.186 324 A CA 1.559 53.469 52.037 -0.211 0.000 0.620 324 A CB -0.509 18.149 19.000 -0.570 0.000 0.822 324 A HN 0.205 nan 8.150 nan 0.000 0.443 325 E N -0.970 119.190 120.200 -0.068 0.000 2.072 325 E HA -0.106 4.184 4.350 -0.099 0.000 0.191 325 E C 2.088 178.625 176.600 -0.105 0.000 0.985 325 E CA 1.571 57.968 56.400 -0.005 0.000 0.801 325 E CB -0.288 29.476 29.700 0.108 0.000 0.750 325 E HN 0.571 nan 8.360 nan 0.000 0.452 326 T N 0.152 114.573 114.554 -0.221 0.000 2.821 326 T HA -0.108 4.182 4.350 -0.099 0.000 0.267 326 T C 1.887 176.243 174.700 -0.574 0.000 1.046 326 T CA 1.144 62.996 62.100 -0.412 0.000 1.139 326 T CB -0.505 68.030 68.868 -0.554 0.000 0.871 326 T HN 0.367 nan 8.240 nan 0.000 0.454 327 G N 1.308 109.743 108.800 -0.609 0.000 2.421 327 G HA2 -0.128 3.773 3.960 -0.099 0.000 0.216 327 G HA3 -0.128 3.773 3.960 -0.099 0.000 0.216 327 G C 1.498 176.396 174.900 -0.004 0.000 1.171 327 G CA 0.465 45.384 45.100 -0.301 0.000 0.775 327 G HN 0.424 nan 8.290 nan 0.000 0.543 328 L N -0.536 120.660 121.223 -0.045 0.000 2.046 328 L HA -0.006 4.274 4.340 -0.099 0.000 0.208 328 L C 2.728 179.618 176.870 0.032 0.000 1.077 328 L CA 0.448 55.295 54.840 0.012 0.000 0.747 328 L CB -0.363 41.692 42.059 -0.006 0.000 0.896 328 L HN 0.191 nan 8.230 nan 0.000 0.432 329 L N -0.764 120.454 121.223 -0.008 0.000 2.046 329 L HA -0.209 4.072 4.340 -0.099 0.000 0.208 329 L C 2.660 179.535 176.870 0.008 0.000 1.077 329 L CA 1.673 56.515 54.840 0.003 0.000 0.747 329 L CB -0.395 41.653 42.059 -0.019 0.000 0.896 329 L HN 0.120 nan 8.230 nan 0.000 0.432 330 S N -0.450 115.231 115.700 -0.031 0.000 2.359 330 S HA -0.238 4.173 4.470 -0.099 0.000 0.224 330 S C 2.088 176.797 174.600 0.182 0.000 1.035 330 S CA 1.266 59.477 58.200 0.019 0.000 1.018 330 S CB -0.655 62.446 63.200 -0.165 0.000 0.876 330 S HN 0.643 nan 8.310 nan 0.000 0.448 331 A N 1.116 124.081 122.820 0.242 0.000 1.933 331 A HA -0.022 4.238 4.320 -0.099 0.000 0.218 331 A C 2.081 179.717 177.584 0.087 0.000 1.175 331 A CA 1.181 53.308 52.037 0.150 0.000 0.628 331 A CB -0.663 18.385 19.000 0.080 0.000 0.814 331 A HN 0.492 nan 8.150 nan 0.000 0.444 332 I N -0.982 119.634 120.570 0.077 0.000 2.315 332 I HA -0.266 3.844 4.170 -0.099 0.000 0.248 332 I C 2.660 178.812 176.117 0.058 0.000 1.117 332 I CA 1.102 62.441 61.300 0.065 0.000 1.404 332 I CB -0.372 37.667 38.000 0.065 0.000 1.071 332 I HN 0.559 nan 8.210 nan 0.000 0.419 333 C N 0.722 120.055 119.300 0.055 0.000 2.429 333 C HA -0.146 4.254 4.460 -0.099 0.000 0.277 333 C C 2.745 177.770 174.990 0.058 0.000 1.262 333 C CA 0.927 59.972 59.018 0.044 0.000 1.733 333 C CB -0.831 26.927 27.740 0.031 0.000 2.010 333 C HN 0.522 nan 8.230 nan 0.000 0.483 334 L N 1.162 122.432 121.223 0.078 0.000 2.044 334 L HA 0.287 4.568 4.340 -0.099 0.000 0.205 334 L C 1.065 178.003 176.870 0.114 0.000 1.075 334 L CA 1.810 56.703 54.840 0.089 0.000 0.747 334 L CB -0.541 41.559 42.059 0.068 0.000 0.903 334 L HN 0.315 nan 8.230 nan 0.000 0.435 335 I N 0.995 121.629 120.570 0.106 0.000 2.224 335 I HA 0.083 4.194 4.170 -0.099 0.000 0.293 335 I C -0.620 175.544 176.117 0.079 0.000 1.155 335 I CA -0.239 61.132 61.300 0.119 0.000 1.297 335 I CB -0.099 37.972 38.000 0.119 0.000 1.487 335 I HN 0.198 nan 8.210 nan 0.000 0.564 336 C N 3.455 122.798 119.300 0.072 0.000 2.397 336 C HA 0.603 5.003 4.460 -0.099 0.000 0.325 336 C C 1.517 176.531 174.990 0.040 0.000 1.201 336 C CA -0.428 58.620 59.018 0.050 0.000 1.377 336 C CB 0.541 28.308 27.740 0.045 0.000 2.038 336 C HN 0.870 nan 8.230 nan 0.000 0.457 337 G N 3.163 111.981 108.800 0.031 0.000 2.920 337 G HA2 0.002 3.902 3.960 -0.099 0.000 0.208 337 G HA3 0.002 3.902 3.960 -0.099 0.000 0.208 337 G C 0.830 175.740 174.900 0.017 0.000 1.159 337 G CA 0.948 46.061 45.100 0.022 0.000 0.784 337 G HN 0.933 nan 8.290 nan 0.000 0.535 338 D N -0.207 120.204 120.400 0.019 0.000 2.349 338 D HA 0.015 4.595 4.640 -0.099 0.000 0.214 338 D C 0.844 177.152 176.300 0.015 0.000 1.063 338 D CA -0.438 53.571 54.000 0.015 0.000 0.847 338 D CB 0.008 40.816 40.800 0.013 0.000 0.933 338 D HN -0.094 nan 8.370 nan 0.000 0.513 339 R N 1.397 121.908 120.500 0.019 0.000 2.570 339 R HA 0.139 4.419 4.340 -0.099 0.000 0.277 339 R C 0.511 176.819 176.300 0.014 0.000 1.039 339 R CA 0.015 56.126 56.100 0.019 0.000 1.065 339 R CB 0.002 30.318 30.300 0.027 0.000 0.964 339 R HN 0.408 nan 8.270 nan 0.000 0.428 340 Q N 1.661 121.468 119.800 0.012 0.000 2.392 340 Q HA -0.002 4.279 4.340 -0.099 0.000 0.262 340 Q C -0.201 175.804 176.000 0.008 0.000 1.003 340 Q CA 0.093 55.901 55.803 0.009 0.000 0.888 340 Q CB 0.526 29.268 28.738 0.008 0.000 1.260 340 Q HN 0.488 nan 8.270 nan 0.000 0.435 341 D N -0.157 120.246 120.400 0.005 0.000 3.070 341 D HA -0.169 4.412 4.640 -0.099 0.000 0.210 341 D C -0.570 175.731 176.300 0.000 0.000 1.103 341 D CA 0.630 54.631 54.000 0.003 0.000 0.980 341 D CB -1.204 39.599 40.800 0.004 0.000 1.100 341 D HN 0.445 nan 8.370 nan 0.000 0.423 342 L N 1.051 122.275 121.223 0.001 0.000 2.453 342 L HA 0.059 4.340 4.340 -0.099 0.000 0.272 342 L C 1.991 178.856 176.870 -0.009 0.000 1.182 342 L CA 0.350 55.187 54.840 -0.005 0.000 0.858 342 L CB 0.454 42.511 42.059 -0.003 0.000 1.120 342 L HN -0.058 nan 8.230 nan 0.000 0.474 343 E N 1.312 121.502 120.200 -0.016 0.000 2.112 343 E HA -0.092 4.199 4.350 -0.099 0.000 0.190 343 E C 0.025 176.614 176.600 -0.018 0.000 0.979 343 E CA 0.881 57.271 56.400 -0.017 0.000 0.814 343 E CB 0.197 29.884 29.700 -0.023 0.000 0.762 343 E HN 0.589 nan 8.360 nan 0.000 0.460 344 Q N 0.309 120.096 119.800 -0.022 0.000 3.075 344 Q HA 0.137 4.418 4.340 -0.099 0.000 0.318 344 Q C -2.124 173.867 176.000 -0.016 0.000 0.907 344 Q CA -1.338 54.453 55.803 -0.020 0.000 0.882 344 Q CB 1.331 30.052 28.738 -0.028 0.000 1.386 344 Q HN 0.096 nan 8.270 nan 0.000 0.408 345 P HA -0.176 nan 4.420 nan 0.000 0.217 345 P C 0.346 177.646 177.300 0.001 0.000 1.150 345 P CA 1.143 64.242 63.100 -0.002 0.000 0.832 345 P CB 0.487 32.188 31.700 0.001 0.000 0.787 346 D N -0.363 120.036 120.400 -0.001 0.000 2.117 346 D HA -0.137 4.444 4.640 -0.099 0.000 0.197 346 D C 2.189 178.489 176.300 0.000 0.000 0.987 346 D CA 0.885 54.886 54.000 0.001 0.000 0.829 346 D CB -0.589 40.211 40.800 -0.000 0.000 0.961 346 D HN 0.124 nan 8.370 nan 0.000 0.460 347 R N 0.578 121.075 120.500 -0.006 0.000 2.105 347 R HA -0.112 4.169 4.340 -0.099 0.000 0.239 347 R C 2.075 178.371 176.300 -0.006 0.000 1.135 347 R CA 0.913 57.008 56.100 -0.010 0.000 0.967 347 R CB -0.154 30.133 30.300 -0.021 0.000 0.861 347 R HN 0.053 nan 8.270 nan 0.000 0.442 348 V N 1.382 121.294 119.914 -0.004 0.000 2.307 348 V HA -0.233 3.828 4.120 -0.099 0.000 0.245 348 V C 1.764 177.870 176.094 0.021 0.000 1.045 348 V CA 1.976 64.281 62.300 0.008 0.000 1.024 348 V CB -0.507 31.323 31.823 0.011 0.000 0.651 348 V HN 0.337 nan 8.190 nan 0.000 0.449 349 D N -0.122 120.288 120.400 0.017 0.000 2.116 349 D HA -0.187 4.393 4.640 -0.099 0.000 0.193 349 D C 2.215 178.528 176.300 0.022 0.000 0.998 349 D CA 1.430 55.443 54.000 0.021 0.000 0.836 349 D CB -0.245 40.565 40.800 0.017 0.000 0.951 349 D HN 0.255 nan 8.370 nan 0.000 0.449 350 M N -0.154 119.456 119.600 0.015 0.000 2.117 350 M HA -0.102 4.318 4.480 -0.099 0.000 0.262 350 M C 2.311 178.621 176.300 0.017 0.000 1.065 350 M CA 0.680 55.988 55.300 0.014 0.000 1.114 350 M CB -0.822 31.782 32.600 0.007 0.000 1.361 350 M HN 0.064 nan 8.290 nan 0.000 0.408 351 L N 0.480 121.714 121.223 0.018 0.000 2.141 351 L HA -0.141 4.139 4.340 -0.099 0.000 0.209 351 L C 2.494 179.384 176.870 0.033 0.000 1.094 351 L CA 1.672 56.526 54.840 0.024 0.000 0.763 351 L CB -0.679 41.396 42.059 0.027 0.000 0.908 351 L HN 0.365 nan 8.230 nan 0.000 0.437 352 Q N -0.676 119.147 119.800 0.038 0.000 2.167 352 Q HA -0.214 4.066 4.340 -0.099 0.000 0.202 352 Q C 1.936 177.964 176.000 0.046 0.000 0.970 352 Q CA 1.437 57.268 55.803 0.046 0.000 0.855 352 Q CB 0.033 28.800 28.738 0.048 0.000 0.911 352 Q HN 0.618 nan 8.270 nan 0.000 0.438 353 E N 0.138 120.361 120.200 0.039 0.000 2.065 353 E HA -0.215 4.075 4.350 -0.099 0.000 0.201 353 E C -0.822 175.800 176.600 0.037 0.000 1.016 353 E CA 1.769 58.193 56.400 0.040 0.000 0.818 353 E CB -0.731 28.988 29.700 0.030 0.000 0.749 353 E HN 0.446 nan 8.360 nan 0.000 0.453 354 P HA -0.150 nan 4.420 nan 0.000 0.219 354 P C 1.196 178.509 177.300 0.022 0.000 1.146 354 P CA 1.106 64.218 63.100 0.019 0.000 0.808 354 P CB -0.007 31.700 31.700 0.012 0.000 0.779 355 L N -1.764 119.478 121.223 0.033 0.000 2.072 355 L HA -0.117 4.163 4.340 -0.099 0.000 0.205 355 L C 2.452 179.363 176.870 0.070 0.000 1.079 355 L CA 1.145 56.010 54.840 0.040 0.000 0.752 355 L CB -0.989 41.096 42.059 0.044 0.000 0.906 355 L HN -0.067 nan 8.230 nan 0.000 0.436 356 L N -0.340 120.941 121.223 0.097 0.000 2.046 356 L HA -0.227 4.054 4.340 -0.099 0.000 0.208 356 L C 2.683 179.614 176.870 0.101 0.000 1.077 356 L CA 1.363 56.306 54.840 0.172 0.000 0.747 356 L CB -0.485 41.683 42.059 0.181 0.000 0.896 356 L HN 0.341 nan 8.230 nan 0.000 0.432 357 E N 0.294 120.515 120.200 0.036 0.000 2.051 357 E HA -0.251 4.040 4.350 -0.099 0.000 0.192 357 E C 2.232 178.794 176.600 -0.063 0.000 0.991 357 E CA 1.210 57.593 56.400 -0.030 0.000 0.799 357 E CB 0.005 29.699 29.700 -0.010 0.000 0.748 357 E HN 0.457 nan 8.360 nan 0.000 0.449 358 A N 1.127 123.934 122.820 -0.021 0.000 1.908 358 A HA -0.192 4.068 4.320 -0.099 0.000 0.218 358 A C 2.140 179.719 177.584 -0.008 0.000 1.181 358 A CA 1.369 53.396 52.037 -0.015 0.000 0.627 358 A CB -0.682 18.310 19.000 -0.013 0.000 0.818 358 A HN 0.368 nan 8.150 nan 0.000 0.445 359 L N -0.177 121.048 121.223 0.005 0.000 2.046 359 L HA -0.113 4.168 4.340 -0.099 0.000 0.208 359 L C 2.310 179.086 176.870 -0.156 0.000 1.077 359 L CA 2.586 57.457 54.840 0.051 0.000 0.747 359 L CB -0.559 41.628 42.059 0.212 0.000 0.896 359 L HN 0.467 nan 8.230 nan 0.000 0.432 360 K N -0.835 119.224 120.400 -0.568 0.000 2.032 360 K HA -0.184 4.077 4.320 -0.099 0.000 0.209 360 K C 1.964 178.300 176.600 -0.441 0.000 1.048 360 K CA 2.248 57.890 56.287 -1.075 0.000 0.927 360 K CB -0.235 31.619 32.500 -1.076 0.000 0.712 360 K HN 0.419 nan 8.250 nan 0.000 0.441 361 V N -1.370 118.408 119.914 -0.228 0.000 2.667 361 V HA -0.162 3.898 4.120 -0.099 0.000 0.252 361 V C 2.067 178.138 176.094 -0.038 0.000 1.065 361 V CA 1.334 63.567 62.300 -0.111 0.000 1.083 361 V CB -0.982 30.805 31.823 -0.061 0.000 0.692 361 V HN 0.364 nan 8.190 nan 0.000 0.468 362 Y N 0.915 121.147 120.300 -0.113 0.000 2.220 362 Y HA -0.043 4.447 4.550 -0.099 0.000 0.291 362 Y C 2.450 178.315 175.900 -0.059 0.000 1.129 362 Y CA 2.071 60.131 58.100 -0.066 0.000 1.161 362 Y CB 0.080 38.515 38.460 -0.042 0.000 0.997 362 Y HN 0.087 nan 8.280 nan 0.000 0.522 363 V N 0.399 120.291 119.914 -0.037 0.000 2.427 363 V HA -0.255 3.806 4.120 -0.099 0.000 0.248 363 V C 2.098 178.111 176.094 -0.135 0.000 1.051 363 V CA 2.060 64.317 62.300 -0.072 0.000 1.048 363 V CB -0.445 31.416 31.823 0.064 0.000 0.666 363 V HN 0.264 nan 8.190 nan 0.000 0.456 364 R N -0.007 120.412 120.500 -0.136 0.000 2.193 364 R HA -0.008 4.272 4.340 -0.099 0.000 0.213 364 R C 2.194 178.413 176.300 -0.136 0.000 1.055 364 R CA 0.782 56.808 56.100 -0.123 0.000 0.995 364 R CB -0.370 29.863 30.300 -0.111 0.000 0.893 364 R HN 0.515 nan 8.270 nan 0.000 0.459 365 K N 0.654 120.952 120.400 -0.171 0.000 2.001 365 K HA -0.092 4.169 4.320 -0.099 0.000 0.208 365 K C 1.916 178.390 176.600 -0.211 0.000 1.048 365 K CA 1.275 57.456 56.287 -0.177 0.000 0.932 365 K CB 0.050 32.439 32.500 -0.186 0.000 0.715 365 K HN 0.006 nan 8.250 nan 0.000 0.437 366 R N 0.157 120.464 120.500 -0.321 0.000 2.081 366 R HA -0.023 4.257 4.340 -0.099 0.000 0.235 366 R C 0.508 176.709 176.300 -0.166 0.000 1.131 366 R CA 1.235 57.165 56.100 -0.282 0.000 0.960 366 R CB 0.076 30.144 30.300 -0.387 0.000 0.856 366 R HN 0.115 nan 8.270 nan 0.000 0.436 367 R N 0.448 120.859 120.500 -0.149 0.000 2.587 367 R HA 0.182 4.462 4.340 -0.099 0.000 0.283 367 R C -2.031 174.204 176.300 -0.108 0.000 1.472 367 R CA -1.351 54.683 56.100 -0.110 0.000 1.578 367 R CB 1.359 31.600 30.300 -0.098 0.000 1.130 367 R HN 0.132 nan 8.270 nan 0.000 0.602 368 P HA -0.154 nan 4.420 nan 0.000 0.219 368 P C 1.116 178.369 177.300 -0.078 0.000 1.150 368 P CA 1.183 64.234 63.100 -0.082 0.000 0.814 368 P CB 0.352 32.012 31.700 -0.067 0.000 0.787 369 S N -0.578 115.076 115.700 -0.075 0.000 2.447 369 S HA -0.036 4.375 4.470 -0.099 0.000 0.233 369 S C 1.177 175.711 174.600 -0.110 0.000 1.006 369 S CA 0.257 58.416 58.200 -0.067 0.000 0.957 369 S CB -0.655 62.518 63.200 -0.045 0.000 0.773 369 S HN 0.120 nan 8.310 nan 0.000 0.507 370 R N 2.004 122.397 120.500 -0.179 0.000 2.335 370 R HA 0.346 4.627 4.340 -0.099 0.000 0.302 370 R C -2.350 173.731 176.300 -0.366 0.000 1.147 370 R CA -1.706 54.156 56.100 -0.398 0.000 1.111 370 R CB 1.369 31.413 30.300 -0.427 0.000 1.122 370 R HN 0.255 nan 8.270 nan 0.000 0.557 371 P HA -0.073 nan 4.420 nan 0.000 0.249 371 P C 0.301 177.577 177.300 -0.040 0.000 1.229 371 P CA 0.767 63.800 63.100 -0.111 0.000 0.788 371 P CB 0.192 31.869 31.700 -0.038 0.000 1.072 372 H N -2.402 116.695 119.070 0.044 0.000 2.539 372 H HA 0.252 4.748 4.556 -0.100 0.000 0.269 372 H C 1.534 176.889 175.328 0.045 0.000 0.980 372 H CA -0.236 55.836 56.048 0.040 0.000 1.152 372 H CB -0.155 29.618 29.762 0.019 0.000 1.407 372 H HN -0.043 nan 8.280 nan 0.000 0.564 373 M N 1.420 121.040 119.600 0.035 0.000 2.123 373 M HA -0.020 4.400 4.480 -0.099 0.000 0.263 373 M C 2.029 178.415 176.300 0.144 0.000 1.069 373 M CA 1.157 56.515 55.300 0.097 0.000 1.133 373 M CB -0.951 31.657 32.600 0.012 0.000 1.356 373 M HN 0.265 nan 8.290 nan 0.000 0.415 374 F N 1.767 121.722 119.950 0.008 0.000 2.095 374 F HA -0.107 4.360 4.527 -0.101 0.000 0.298 374 F C -0.804 175.014 175.800 0.030 0.000 1.104 374 F CA 1.524 59.535 58.000 0.018 0.000 1.232 374 F CB -1.281 37.727 39.000 0.012 0.000 0.987 374 F HN 0.191 nan 8.300 nan 0.000 0.475 375 P HA -0.157 nan 4.420 nan 0.000 0.221 375 P C 1.223 178.440 177.300 -0.139 0.000 1.150 375 P CA 1.286 64.237 63.100 -0.247 0.000 0.800 375 P CB -0.161 31.490 31.700 -0.081 0.000 0.787 376 K N -0.355 120.021 120.400 -0.041 0.000 2.148 376 K HA 0.023 4.284 4.320 -0.099 0.000 0.204 376 K C 2.151 178.729 176.600 -0.038 0.000 1.050 376 K CA 0.823 57.099 56.287 -0.018 0.000 0.942 376 K CB -0.715 31.806 32.500 0.035 0.000 0.724 376 K HN 0.171 nan 8.250 nan 0.000 0.446 377 M N 0.197 119.771 119.600 -0.043 0.000 2.099 377 M HA -0.135 4.286 4.480 -0.099 0.000 0.262 377 M C 1.952 178.208 176.300 -0.073 0.000 1.067 377 M CA 1.322 56.601 55.300 -0.035 0.000 1.124 377 M CB -0.031 32.584 32.600 0.025 0.000 1.353 377 M HN 0.012 nan 8.290 nan 0.000 0.410 378 L N -0.590 120.523 121.223 -0.184 0.000 2.131 378 L HA -0.217 4.064 4.340 -0.099 0.000 0.210 378 L C 2.292 179.111 176.870 -0.086 0.000 1.092 378 L CA 0.718 55.448 54.840 -0.184 0.000 0.759 378 L CB -0.530 41.323 42.059 -0.343 0.000 0.903 378 L HN 0.366 nan 8.230 nan 0.000 0.435 379 M N -0.630 118.930 119.600 -0.067 0.000 2.557 379 M HA -0.087 4.334 4.480 -0.099 0.000 0.259 379 M C 1.917 178.242 176.300 0.042 0.000 1.086 379 M CA 1.110 56.399 55.300 -0.018 0.000 1.096 379 M CB -0.726 31.862 32.600 -0.020 0.000 1.424 379 M HN 0.123 nan 8.290 nan 0.000 0.488 380 K N 0.607 121.047 120.400 0.066 0.000 2.148 380 K HA 0.029 4.290 4.320 -0.099 0.000 0.204 380 K C 1.942 178.658 176.600 0.193 0.000 1.050 380 K CA 1.022 57.437 56.287 0.214 0.000 0.942 380 K CB -0.430 32.175 32.500 0.175 0.000 0.724 380 K HN 0.400 nan 8.250 nan 0.000 0.446 381 I N 1.011 121.626 120.570 0.076 0.000 2.202 381 I HA -0.247 3.863 4.170 -0.099 0.000 0.242 381 I C 2.010 178.131 176.117 0.007 0.000 1.091 381 I CA 1.307 62.624 61.300 0.028 0.000 1.368 381 I CB -0.581 37.424 38.000 0.008 0.000 1.058 381 I HN 0.120 nan 8.210 nan 0.000 0.410 382 T N 0.185 114.746 114.554 0.012 0.000 2.746 382 T HA -0.176 4.115 4.350 -0.099 0.000 0.267 382 T C 1.479 176.182 174.700 0.005 0.000 1.039 382 T CA 1.552 63.655 62.100 0.004 0.000 1.142 382 T CB -0.342 68.528 68.868 0.003 0.000 0.866 382 T HN 0.315 nan 8.240 nan 0.000 0.444 383 D N 1.021 121.445 120.400 0.041 0.000 2.097 383 D HA -0.047 4.533 4.640 -0.099 0.000 0.195 383 D C 2.065 178.303 176.300 -0.104 0.000 0.989 383 D CA 0.609 54.635 54.000 0.043 0.000 0.827 383 D CB -0.469 40.464 40.800 0.222 0.000 0.966 383 D HN 0.137 nan 8.370 nan 0.000 0.456 384 L N 0.839 121.950 121.223 -0.186 0.000 2.046 384 L HA -0.125 4.156 4.340 -0.099 0.000 0.208 384 L C 2.410 179.181 176.870 -0.164 0.000 1.077 384 L CA 1.416 56.060 54.840 -0.325 0.000 0.747 384 L CB -0.675 41.225 42.059 -0.264 0.000 0.896 384 L HN -0.118 nan 8.230 nan 0.000 0.432 385 R N -1.201 119.248 120.500 -0.085 0.000 2.083 385 R HA -0.165 4.115 4.340 -0.099 0.000 0.237 385 R C 2.642 178.917 176.300 -0.041 0.000 1.137 385 R CA 1.733 57.805 56.100 -0.048 0.000 0.951 385 R CB -0.626 29.660 30.300 -0.024 0.000 0.851 385 R HN 0.394 nan 8.270 nan 0.000 0.434 386 S N -0.282 115.395 115.700 -0.039 0.000 2.359 386 S HA -0.128 4.282 4.470 -0.099 0.000 0.224 386 S C 1.888 176.470 174.600 -0.029 0.000 1.035 386 S CA 1.640 59.826 58.200 -0.024 0.000 1.018 386 S CB -0.270 62.923 63.200 -0.012 0.000 0.876 386 S HN 0.381 nan 8.310 nan 0.000 0.448 387 I N 1.760 122.293 120.570 -0.062 0.000 2.226 387 I HA -0.151 3.960 4.170 -0.099 0.000 0.245 387 I C 2.701 178.801 176.117 -0.030 0.000 1.100 387 I CA 1.456 62.723 61.300 -0.055 0.000 1.374 387 I CB -0.508 37.413 38.000 -0.131 0.000 1.057 387 I HN 0.461 nan 8.210 nan 0.000 0.413 388 S N 1.146 116.817 115.700 -0.049 0.000 2.447 388 S HA -0.037 4.373 4.470 -0.099 0.000 0.233 388 S C 2.137 176.734 174.600 -0.005 0.000 1.006 388 S CA 0.679 58.867 58.200 -0.021 0.000 0.957 388 S CB -0.372 62.811 63.200 -0.029 0.000 0.773 388 S HN 0.394 nan 8.310 nan 0.000 0.507 389 A N 2.296 125.112 122.820 -0.007 0.000 1.898 389 A HA 0.039 4.300 4.320 -0.099 0.000 0.216 389 A C 2.267 179.855 177.584 0.007 0.000 1.181 389 A CA 1.305 53.342 52.037 -0.000 0.000 0.620 389 A CB -0.502 18.497 19.000 -0.001 0.000 0.819 389 A HN 0.541 nan 8.150 nan 0.000 0.442 390 K N -0.659 119.747 120.400 0.011 0.000 2.148 390 K HA -0.059 4.202 4.320 -0.099 0.000 0.204 390 K C 2.077 178.693 176.600 0.028 0.000 1.050 390 K CA 0.808 57.108 56.287 0.021 0.000 0.942 390 K CB -0.346 32.172 32.500 0.030 0.000 0.724 390 K HN 0.472 nan 8.250 nan 0.000 0.446 391 G N 1.375 110.193 108.800 0.030 0.000 2.446 391 G HA2 -0.294 3.607 3.960 -0.099 0.000 0.217 391 G HA3 -0.294 3.607 3.960 -0.099 0.000 0.217 391 G C 1.604 176.514 174.900 0.017 0.000 1.168 391 G CA 1.020 46.139 45.100 0.033 0.000 0.771 391 G HN 0.353 nan 8.290 nan 0.000 0.551 392 A N 0.816 123.642 122.820 0.011 0.000 1.972 392 A HA -0.006 4.254 4.320 -0.099 0.000 0.219 392 A C 2.158 179.744 177.584 0.002 0.000 1.169 392 A CA 1.866 53.907 52.037 0.006 0.000 0.635 392 A CB -0.329 18.674 19.000 0.005 0.000 0.810 392 A HN 0.498 nan 8.150 nan 0.000 0.446 393 E N -0.965 119.238 120.200 0.004 0.000 2.150 393 E HA -0.189 4.102 4.350 -0.099 0.000 0.193 393 E C 2.210 178.807 176.600 -0.004 0.000 0.985 393 E CA 1.100 57.501 56.400 0.001 0.000 0.814 393 E CB -0.101 29.602 29.700 0.006 0.000 0.752 393 E HN 0.451 nan 8.360 nan 0.000 0.466 394 R N 1.068 121.568 120.500 0.000 0.000 2.119 394 R HA -0.055 4.226 4.340 -0.099 0.000 0.222 394 R C 2.014 178.296 176.300 -0.029 0.000 1.088 394 R CA 0.705 56.799 56.100 -0.010 0.000 0.984 394 R CB -0.605 29.700 30.300 0.008 0.000 0.884 394 R HN -0.003 nan 8.270 nan 0.000 0.447 395 V N 0.858 120.761 119.914 -0.018 0.000 2.324 395 V HA -0.283 3.777 4.120 -0.099 0.000 0.250 395 V C 2.247 178.317 176.094 -0.040 0.000 1.060 395 V CA 2.140 64.427 62.300 -0.022 0.000 1.042 395 V CB -0.425 31.395 31.823 -0.004 0.000 0.650 395 V HN 0.290 nan 8.190 nan 0.000 0.450 396 I N 0.754 121.306 120.570 -0.030 0.000 2.127 396 I HA -0.270 3.841 4.170 -0.099 0.000 0.241 396 I C 2.738 178.825 176.117 -0.050 0.000 1.075 396 I CA 2.231 63.511 61.300 -0.033 0.000 1.334 396 I CB -0.795 37.192 38.000 -0.022 0.000 1.040 396 I HN 0.522 nan 8.210 nan 0.000 0.405 397 T N -0.706 113.817 114.554 -0.052 0.000 2.904 397 T HA -0.069 4.222 4.350 -0.099 0.000 0.267 397 T C 1.910 176.547 174.700 -0.104 0.000 1.059 397 T CA 0.752 62.813 62.100 -0.064 0.000 1.137 397 T CB -0.591 68.248 68.868 -0.048 0.000 0.879 397 T HN 0.246 nan 8.240 nan 0.000 0.467 398 L N 0.403 121.544 121.223 -0.136 0.000 2.093 398 L HA -0.021 4.260 4.340 -0.099 0.000 0.208 398 L C 2.963 179.675 176.870 -0.264 0.000 1.085 398 L CA 1.385 56.080 54.840 -0.241 0.000 0.755 398 L CB -0.370 41.508 42.059 -0.301 0.000 0.904 398 L HN 0.263 nan 8.230 nan 0.000 0.435 399 K N -0.455 119.840 120.400 -0.174 0.000 2.152 399 K HA -0.205 4.055 4.320 -0.099 0.000 0.206 399 K C 2.026 178.554 176.600 -0.119 0.000 1.048 399 K CA 1.441 57.648 56.287 -0.133 0.000 0.933 399 K CB -0.141 32.316 32.500 -0.072 0.000 0.721 399 K HN 0.335 nan 8.250 nan 0.000 0.447 400 M N 0.077 119.613 119.600 -0.107 0.000 2.394 400 M HA -0.115 4.305 4.480 -0.099 0.000 0.264 400 M C 1.642 177.881 176.300 -0.103 0.000 1.073 400 M CA 1.329 56.577 55.300 -0.086 0.000 1.111 400 M CB 0.117 32.677 32.600 -0.066 0.000 1.401 400 M HN 0.146 nan 8.290 nan 0.000 0.448 401 E N 0.507 120.617 120.200 -0.151 0.000 2.166 401 E HA 0.077 4.367 4.350 -0.099 0.000 0.192 401 E C 0.694 177.173 176.600 -0.200 0.000 0.967 401 E CA 0.045 56.347 56.400 -0.163 0.000 0.840 401 E CB 0.224 29.810 29.700 -0.189 0.000 0.795 401 E HN 0.494 nan 8.360 nan 0.000 0.470 402 I N -0.734 119.656 120.570 -0.300 0.000 2.696 402 I HA 0.097 4.208 4.170 -0.099 0.000 0.284 402 I C -1.823 174.211 176.117 -0.138 0.000 1.129 402 I CA -1.492 59.607 61.300 -0.335 0.000 1.410 402 I CB 0.386 38.025 38.000 -0.602 0.000 1.399 402 I HN -0.229 nan 8.210 nan 0.000 0.579 403 P HA -0.054 nan 4.420 nan 0.000 0.214 403 P C 0.861 178.165 177.300 0.005 0.000 1.163 403 P CA 1.618 64.715 63.100 -0.005 0.000 0.889 403 P CB 0.016 31.740 31.700 0.041 0.000 0.790 404 G N -1.661 107.158 108.800 0.032 0.000 3.157 404 G HA2 0.401 4.301 3.960 -0.099 0.000 0.206 404 G HA3 0.401 4.301 3.960 -0.099 0.000 0.206 404 G C -0.354 174.564 174.900 0.030 0.000 1.903 404 G CA 0.369 45.489 45.100 0.033 0.000 0.771 404 G HN 0.348 nan 8.290 nan 0.000 0.750 405 S N -0.537 115.195 115.700 0.054 0.000 2.638 405 S HA 0.692 5.103 4.470 -0.099 0.000 0.302 405 S C -0.007 174.655 174.600 0.103 0.000 1.096 405 S CA -0.715 57.517 58.200 0.053 0.000 0.953 405 S CB 1.713 64.935 63.200 0.035 0.000 1.107 405 S HN 0.308 nan 8.310 nan 0.000 0.503 406 M N 1.614 121.274 119.600 0.101 0.000 2.252 406 M HA 0.254 4.674 4.480 -0.099 0.000 0.333 406 M C -2.329 174.021 176.300 0.084 0.000 1.111 406 M CA -1.453 53.936 55.300 0.147 0.000 1.140 406 M CB -0.836 31.830 32.600 0.110 0.000 1.538 406 M HN 0.467 nan 8.290 nan 0.000 0.448 407 P HA 0.047 nan 4.420 nan 0.000 0.266 407 P C -1.982 175.318 177.300 -0.000 0.000 1.195 407 P CA -0.717 62.383 63.100 0.001 0.000 0.768 407 P CB -0.174 31.491 31.700 -0.059 0.000 0.838 408 P HA -0.200 nan 4.420 nan 0.000 0.216 408 P C 1.438 178.737 177.300 -0.003 0.000 1.157 408 P CA 1.013 64.113 63.100 0.000 0.000 0.880 408 P CB -0.179 31.520 31.700 -0.002 0.000 0.791 409 L N -0.821 120.395 121.223 -0.011 0.000 2.046 409 L HA -0.123 4.158 4.340 -0.099 0.000 0.208 409 L C 2.237 179.100 176.870 -0.011 0.000 1.077 409 L CA 1.647 56.481 54.840 -0.010 0.000 0.747 409 L CB -1.258 40.792 42.059 -0.016 0.000 0.896 409 L HN -0.118 nan 8.230 nan 0.000 0.432 410 I N -0.867 119.690 120.570 -0.022 0.000 2.208 410 I HA -0.364 3.747 4.170 -0.099 0.000 0.245 410 I C 2.554 178.672 176.117 0.003 0.000 1.097 410 I CA 1.395 62.684 61.300 -0.018 0.000 1.363 410 I CB -0.415 37.567 38.000 -0.030 0.000 1.051 410 I HN 0.421 nan 8.210 nan 0.000 0.413 411 Q N 0.473 120.278 119.800 0.010 0.000 2.077 411 Q HA -0.269 4.012 4.340 -0.099 0.000 0.206 411 Q C 2.156 178.163 176.000 0.010 0.000 0.989 411 Q CA 1.788 57.599 55.803 0.013 0.000 0.853 411 Q CB -0.210 28.537 28.738 0.014 0.000 0.907 411 Q HN 0.579 nan 8.270 nan 0.000 0.418 412 E N -0.232 119.974 120.200 0.009 0.000 2.077 412 E HA -0.177 4.113 4.350 -0.099 0.000 0.193 412 E C 1.990 178.599 176.600 0.015 0.000 0.989 412 E CA 0.984 57.391 56.400 0.012 0.000 0.800 412 E CB 0.032 29.739 29.700 0.012 0.000 0.746 412 E HN 0.340 nan 8.360 nan 0.000 0.452 413 M N -0.212 119.396 119.600 0.013 0.000 2.236 413 M HA -0.027 4.394 4.480 -0.099 0.000 0.266 413 M C 2.109 178.418 176.300 0.016 0.000 1.070 413 M CA 1.291 56.602 55.300 0.017 0.000 1.137 413 M CB -0.413 32.195 32.600 0.013 0.000 1.378 413 M HN 0.106 nan 8.290 nan 0.000 0.426 414 L N -1.350 119.880 121.223 0.012 0.000 2.701 414 L HA 0.175 4.455 4.340 -0.099 0.000 0.238 414 L C 0.751 177.627 176.870 0.010 0.000 1.106 414 L CA -0.135 54.711 54.840 0.011 0.000 0.898 414 L CB 0.238 42.302 42.059 0.009 0.000 1.188 414 L HN 0.126 nan 8.230 nan 0.000 0.508 415 E N 0.000 120.206 120.200 0.010 0.000 2.725 415 E HA 0.000 4.291 4.350 -0.099 0.000 0.291 415 E CA 0.000 56.405 56.400 0.008 0.000 0.976 415 E CB 0.000 29.705 29.700 0.008 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440