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 1lel_1_B DATA FIRST_RESID 203 DATA SEQUENCE KCSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAXXXXXX EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ CFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 203 K HA 0.000 nan 4.320 nan 0.000 0.191 203 K C 0.000 176.635 176.600 0.059 0.000 0.988 203 K CA 0.000 56.315 56.287 0.046 0.000 0.838 203 K CB 0.000 32.519 32.500 0.032 0.000 1.064 204 C N 2.503 121.841 119.300 0.063 0.000 2.294 204 C HA 0.551 5.011 4.460 -0.000 0.000 0.319 204 C C 0.432 175.455 174.990 0.055 0.000 1.164 204 C CA -0.305 58.760 59.018 0.080 0.000 1.497 204 C CB 0.262 28.051 27.740 0.081 0.000 2.061 204 C HN 0.652 nan 8.230 nan 0.000 0.438 205 S N 2.689 118.428 115.700 0.065 0.000 2.565 205 S HA 0.559 5.029 4.470 -0.000 0.000 0.290 205 S C 0.538 175.165 174.600 0.045 0.000 1.150 205 S CA -0.534 57.681 58.200 0.025 0.000 1.058 205 S CB 1.028 64.231 63.200 0.005 0.000 1.032 205 S HN 0.676 nan 8.310 nan 0.000 0.510 206 L N 3.477 124.647 121.223 -0.088 0.000 2.416 206 L HA 0.272 4.612 4.340 -0.000 0.000 0.216 206 L C 1.051 177.855 176.870 -0.112 0.000 1.098 206 L CA 0.932 55.654 54.840 -0.196 0.000 0.840 206 L CB -0.371 41.314 42.059 -0.623 0.000 0.981 206 L HN 0.643 nan 8.230 nan 0.000 0.462 207 T N 0.664 115.138 114.554 -0.134 0.000 2.829 207 T HA 0.482 4.832 4.350 -0.000 0.000 0.293 207 T C 0.404 175.026 174.700 -0.130 0.000 0.970 207 T CA 0.691 62.707 62.100 -0.140 0.000 1.168 207 T CB 0.147 68.946 68.868 -0.116 0.000 0.911 207 T HN 0.536 nan 8.240 nan 0.000 0.535 208 G N 2.457 111.155 108.800 -0.170 0.000 2.333 208 G HA2 0.378 4.338 3.960 -0.000 0.000 0.288 208 G HA3 0.378 4.338 3.960 -0.000 0.000 0.288 208 G C -1.819 172.863 174.900 -0.362 0.000 1.286 208 G CA -0.970 43.931 45.100 -0.332 0.000 0.865 208 G HN 0.574 nan 8.290 nan 0.000 0.506 209 K N 0.050 120.135 120.400 -0.525 0.000 2.483 209 K HA 0.540 4.859 4.320 -0.000 0.000 0.256 209 K C -1.369 174.949 176.600 -0.469 0.000 0.961 209 K CA -0.538 55.543 56.287 -0.343 0.000 0.873 209 K CB 1.138 33.498 32.500 -0.232 0.000 1.107 209 K HN 0.433 nan 8.250 nan 0.000 0.432 210 W N 1.024 122.269 121.300 -0.093 0.000 2.576 210 W HA 0.538 5.197 4.660 -0.001 0.000 0.360 210 W C 0.497 177.075 176.519 0.098 0.000 1.109 210 W CA -0.539 56.817 57.345 0.017 0.000 1.237 210 W CB 1.873 31.342 29.460 0.015 0.000 1.369 210 W HN 0.311 nan 8.180 nan 0.000 0.609 211 T N 0.855 115.663 114.554 0.422 0.000 2.812 211 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 211 T C -0.911 173.866 174.700 0.127 0.000 1.159 211 T CA -0.586 61.644 62.100 0.216 0.000 1.008 211 T CB 1.114 70.034 68.868 0.087 0.000 1.289 211 T HN 0.570 nan 8.240 nan 0.000 0.514 212 N N -0.410 118.247 118.700 -0.072 0.000 3.316 212 N HA 0.298 5.038 4.740 -0.000 0.000 0.300 212 N C 0.181 175.631 175.510 -0.101 0.000 1.567 212 N CA -0.448 52.465 53.050 -0.228 0.000 0.821 212 N CB -0.007 38.067 38.487 -0.688 0.000 1.748 212 N HN 0.580 nan 8.380 nan 0.000 0.603 213 D N -0.560 119.780 120.400 -0.100 0.000 2.310 213 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 213 D C 0.907 177.205 176.300 -0.004 0.000 0.965 213 D CA 0.760 54.745 54.000 -0.025 0.000 0.879 213 D CB 0.081 40.881 40.800 0.000 0.000 0.921 213 D HN 0.272 nan 8.370 nan 0.000 0.510 214 L N -0.358 120.857 121.223 -0.013 0.000 2.693 214 L HA 0.324 4.664 4.340 -0.000 0.000 0.235 214 L C 1.410 178.289 176.870 0.016 0.000 1.127 214 L CA 0.292 55.146 54.840 0.023 0.000 0.914 214 L CB -0.080 42.014 42.059 0.060 0.000 1.193 214 L HN 0.216 nan 8.230 nan 0.000 0.502 215 G N 0.045 108.842 108.800 -0.005 0.000 2.289 215 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 215 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 215 G C 0.101 175.006 174.900 0.008 0.000 1.089 215 G CA 0.343 45.443 45.100 0.001 0.000 0.939 215 G HN 0.260 nan 8.290 nan 0.000 0.499 216 S N 0.420 116.121 115.700 0.001 0.000 2.473 216 S HA 0.653 5.122 4.470 -0.000 0.000 0.307 216 S C 0.089 174.660 174.600 -0.050 0.000 1.094 216 S CA -0.922 57.283 58.200 0.008 0.000 1.070 216 S CB 1.318 64.587 63.200 0.115 0.000 1.019 216 S HN 0.452 nan 8.310 nan 0.000 0.480 217 N N 2.201 120.841 118.700 -0.100 0.000 2.472 217 N HA 0.615 5.355 4.740 -0.000 0.000 0.289 217 N C -0.712 174.650 175.510 -0.247 0.000 1.156 217 N CA -0.497 52.497 53.050 -0.093 0.000 0.940 217 N CB 1.569 40.019 38.487 -0.060 0.000 1.200 217 N HN 0.620 nan 8.380 nan 0.000 0.511 218 M N 0.418 119.934 119.600 -0.139 0.000 2.365 218 M HA 0.233 4.712 4.480 -0.000 0.000 0.288 218 M C -1.650 174.600 176.300 -0.084 0.000 1.152 218 M CA -0.472 54.704 55.300 -0.207 0.000 0.948 218 M CB 2.017 34.431 32.600 -0.309 0.000 1.729 218 M HN 0.609 nan 8.290 nan 0.000 0.487 219 T N 2.988 117.474 114.554 -0.113 0.000 2.861 219 T HA 0.777 5.126 4.350 -0.000 0.000 0.287 219 T C -0.966 173.646 174.700 -0.146 0.000 1.003 219 T CA -0.583 61.451 62.100 -0.110 0.000 0.977 219 T CB 1.263 70.066 68.868 -0.109 0.000 0.996 219 T HN 0.641 nan 8.240 nan 0.000 0.448 220 I N 2.610 123.080 120.570 -0.167 0.000 2.509 220 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 220 I C 1.148 177.152 176.117 -0.188 0.000 1.020 220 I CA -1.057 60.094 61.300 -0.249 0.000 1.088 220 I CB 2.192 39.907 38.000 -0.474 0.000 1.267 220 I HN 0.950 nan 8.210 nan 0.000 0.430 221 G N 3.219 111.939 108.800 -0.135 0.000 2.504 221 G HA2 0.588 4.548 3.960 -0.000 0.000 0.257 221 G HA3 0.588 4.548 3.960 -0.000 0.000 0.257 221 G C -0.334 174.514 174.900 -0.087 0.000 1.451 221 G CA -0.369 44.677 45.100 -0.091 0.000 1.059 221 G HN 0.733 nan 8.290 nan 0.000 0.550 222 A N -0.986 121.808 122.820 -0.043 0.000 2.363 222 A HA 0.519 4.839 4.320 -0.000 0.000 0.270 222 A C 0.261 177.860 177.584 0.025 0.000 1.121 222 A CA -0.179 51.842 52.037 -0.026 0.000 0.800 222 A CB 0.770 19.758 19.000 -0.020 0.000 1.052 222 A HN 1.722 nan 8.150 nan 0.000 0.493 223 V N 2.814 122.753 119.914 0.042 0.000 2.546 223 V HA 0.475 4.595 4.120 -0.000 0.000 0.284 223 V C 0.237 176.373 176.094 0.070 0.000 1.050 223 V CA -0.670 61.700 62.300 0.116 0.000 0.981 223 V CB 0.667 32.594 31.823 0.174 0.000 0.990 223 V HN 1.083 nan 8.190 nan 0.000 0.474 224 N N 4.522 123.261 118.700 0.066 0.000 2.294 224 N HA 0.205 4.944 4.740 -0.000 0.000 0.248 224 N C 1.010 176.542 175.510 0.038 0.000 1.300 224 N CA 0.407 53.481 53.050 0.040 0.000 0.925 224 N CB 0.123 38.628 38.487 0.030 0.000 1.188 224 N HN 0.606 nan 8.380 nan 0.000 0.512 225 S N -0.270 115.446 115.700 0.026 0.000 2.369 225 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 225 S C 1.745 176.361 174.600 0.026 0.000 1.043 225 S CA 1.370 59.584 58.200 0.023 0.000 1.074 225 S CB -0.445 62.765 63.200 0.016 0.000 0.962 225 S HN 0.518 nan 8.310 nan 0.000 0.433 226 R N 0.208 120.722 120.500 0.022 0.000 2.083 226 R HA -0.052 4.287 4.340 -0.000 0.000 0.237 226 R C 1.739 178.057 176.300 0.030 0.000 1.137 226 R CA 1.224 57.336 56.100 0.020 0.000 0.951 226 R CB -0.306 30.001 30.300 0.011 0.000 0.851 226 R HN 0.589 nan 8.270 nan 0.000 0.434 227 G N 0.453 109.277 108.800 0.040 0.000 2.276 227 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.177 227 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.177 227 G C -0.310 174.632 174.900 0.070 0.000 1.017 227 G CA -0.073 45.069 45.100 0.069 0.000 0.750 227 G HN 0.431 nan 8.290 nan 0.000 0.506 228 E N 0.149 120.358 120.200 0.015 0.000 2.250 228 E HA 0.824 5.174 4.350 -0.000 0.000 0.265 228 E C -0.244 176.370 176.600 0.024 0.000 1.033 228 E CA -0.926 55.412 56.400 -0.104 0.000 0.888 228 E CB 1.586 31.214 29.700 -0.120 0.000 1.151 228 E HN 0.736 nan 8.360 nan 0.000 0.412 229 F N -1.645 118.288 119.950 -0.028 0.000 2.745 229 F HA 0.664 5.190 4.527 -0.001 0.000 0.316 229 F C -0.854 174.866 175.800 -0.133 0.000 1.155 229 F CA -0.737 57.213 58.000 -0.083 0.000 0.937 229 F CB 1.435 40.365 39.000 -0.115 0.000 1.361 229 F HN 0.630 nan 8.300 nan 0.000 0.472 230 T N -1.811 112.828 114.554 0.142 0.000 2.838 230 T HA 0.969 5.319 4.350 -0.000 0.000 0.292 230 T C -0.592 174.070 174.700 -0.063 0.000 1.113 230 T CA -0.289 61.746 62.100 -0.108 0.000 1.008 230 T CB 1.598 70.256 68.868 -0.349 0.000 1.259 230 T HN 1.905 nan 8.240 nan 0.000 0.520 231 G N -0.164 108.546 108.800 -0.151 0.000 2.561 231 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 231 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 231 G C -1.364 173.474 174.900 -0.103 0.000 1.292 231 G CA -0.582 44.439 45.100 -0.131 0.000 0.811 231 G HN 0.964 nan 8.290 nan 0.000 0.482 232 T N -0.710 113.798 114.554 -0.076 0.000 2.893 232 T HA 0.573 4.923 4.350 -0.000 0.000 0.291 232 T C -1.779 172.934 174.700 0.021 0.000 1.028 232 T CA -0.284 61.806 62.100 -0.016 0.000 0.995 232 T CB 2.196 71.051 68.868 -0.021 0.000 1.051 232 T HN 0.474 nan 8.240 nan 0.000 0.470 233 Y N 1.689 121.977 120.300 -0.022 0.000 2.376 233 Y HA 0.403 4.952 4.550 -0.001 0.000 0.326 233 Y C -0.215 175.748 175.900 0.105 0.000 0.970 233 Y CA -0.592 57.531 58.100 0.039 0.000 1.248 233 Y CB 1.078 39.551 38.460 0.021 0.000 1.117 233 Y HN 0.639 nan 8.280 nan 0.000 0.476 234 T N 4.351 118.904 114.554 -0.001 0.000 2.762 234 T HA 0.224 4.574 4.350 -0.000 0.000 0.303 234 T C 0.136 174.897 174.700 0.103 0.000 0.977 234 T CA -0.170 61.966 62.100 0.059 0.000 0.961 234 T CB 0.740 69.600 68.868 -0.012 0.000 0.944 234 T HN 0.641 nan 8.240 nan 0.000 0.481 235 T N 1.997 116.686 114.554 0.225 0.000 2.937 235 T HA 0.855 5.205 4.350 -0.000 0.000 0.283 235 T C -0.523 174.219 174.700 0.070 0.000 1.012 235 T CA 0.301 62.548 62.100 0.246 0.000 0.997 235 T CB 0.890 70.033 68.868 0.459 0.000 1.136 235 T HN 1.016 nan 8.240 nan 0.000 0.551 244 I N 1.763 122.297 120.570 -0.060 0.000 2.466 244 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 244 I C -0.685 175.387 176.117 -0.074 0.000 1.026 244 I CA -0.779 60.489 61.300 -0.053 0.000 1.078 244 I CB 1.671 39.654 38.000 -0.028 0.000 1.249 244 I HN 0.086 nan 8.210 nan 0.000 0.429 245 K N 5.348 125.691 120.400 -0.095 0.000 2.507 245 K HA 0.414 4.733 4.320 -0.000 0.000 0.252 245 K C -0.977 175.638 176.600 0.025 0.000 0.943 245 K CA -0.512 55.709 56.287 -0.111 0.000 0.808 245 K CB 1.643 33.901 32.500 -0.404 0.000 1.142 245 K HN 0.410 nan 8.250 nan 0.000 0.426 246 E N 1.022 121.263 120.200 0.069 0.000 2.277 246 E HA 0.510 4.860 4.350 -0.000 0.000 0.274 246 E C -0.685 176.022 176.600 0.178 0.000 1.022 246 E CA -0.542 55.929 56.400 0.118 0.000 0.853 246 E CB 1.588 31.330 29.700 0.069 0.000 1.086 246 E HN 0.338 nan 8.360 nan 0.000 0.397 247 S N 2.285 118.096 115.700 0.185 0.000 2.572 247 S HA 0.346 4.816 4.470 -0.000 0.000 0.274 247 S C -2.640 171.998 174.600 0.063 0.000 1.150 247 S CA -1.166 57.115 58.200 0.135 0.000 0.944 247 S CB 1.842 65.109 63.200 0.112 0.000 1.071 247 S HN 0.370 nan 8.310 nan 0.000 0.479 248 P HA 0.257 nan 4.420 nan 0.000 0.271 248 P C -0.986 176.332 177.300 0.029 0.000 1.216 248 P CA -0.458 62.658 63.100 0.027 0.000 0.776 248 P CB 0.600 32.351 31.700 0.084 0.000 0.881 249 L N 3.861 125.067 121.223 -0.029 0.000 2.381 249 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 249 L C -1.381 175.431 176.870 -0.096 0.000 0.997 249 L CA -0.662 54.192 54.840 0.024 0.000 0.818 249 L CB 2.208 44.255 42.059 -0.019 0.000 1.310 249 L HN 0.469 nan 8.230 nan 0.000 0.416 250 H N 2.892 121.980 119.070 0.031 0.000 2.759 250 H HA 0.713 5.268 4.556 -0.001 0.000 0.354 250 H C -0.592 174.678 175.328 -0.097 0.000 1.074 250 H CA -0.291 55.724 56.048 -0.054 0.000 1.226 250 H CB 2.380 32.110 29.762 -0.052 0.000 1.648 250 H HN 1.027 nan 8.280 nan 0.000 0.529 251 G N 0.821 109.382 108.800 -0.399 0.000 2.608 251 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 251 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 251 G C -1.062 173.211 174.900 -1.045 0.000 1.425 251 G CA -0.688 44.100 45.100 -0.520 0.000 0.787 251 G HN 0.536 nan 8.290 nan 0.000 0.484 252 T N -2.168 112.091 114.554 -0.490 0.000 2.907 252 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 252 T C -0.833 173.933 174.700 0.110 0.000 1.043 252 T CA -0.739 61.202 62.100 -0.265 0.000 1.003 252 T CB 2.730 71.542 68.868 -0.094 0.000 1.084 252 T HN 0.615 nan 8.240 nan 0.000 0.483 253 E N 1.743 122.084 120.200 0.236 0.000 2.171 253 E HA 0.213 4.563 4.350 -0.000 0.000 0.271 253 E C -0.512 176.194 176.600 0.176 0.000 0.916 253 E CA -0.792 55.803 56.400 0.326 0.000 0.774 253 E CB 1.028 30.922 29.700 0.324 0.000 1.128 253 E HN 0.639 nan 8.360 nan 0.000 0.403 254 N N 2.269 121.059 118.700 0.151 0.000 2.492 254 N HA 0.024 4.764 4.740 -0.000 0.000 0.262 254 N C -0.555 175.001 175.510 0.076 0.000 1.202 254 N CA 0.618 53.721 53.050 0.087 0.000 0.926 254 N CB 0.841 39.365 38.487 0.063 0.000 1.078 254 N HN 0.483 nan 8.380 nan 0.000 0.454 255 T N 2.591 117.178 114.554 0.056 0.000 3.393 255 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 255 T C 1.770 176.491 174.700 0.035 0.000 1.004 255 T CA -0.512 61.617 62.100 0.048 0.000 0.956 255 T CB 0.317 69.213 68.868 0.047 0.000 1.182 255 T HN 0.345 nan 8.240 nan 0.000 0.497 256 I N 2.931 123.520 120.570 0.032 0.000 2.040 256 I HA -0.114 4.056 4.170 -0.000 0.000 0.224 256 I C 1.618 177.750 176.117 0.025 0.000 1.038 256 I CA 1.247 62.562 61.300 0.025 0.000 1.330 256 I CB -0.636 37.377 38.000 0.022 0.000 1.076 256 I HN 0.293 nan 8.210 nan 0.000 0.388 257 N N 1.579 120.294 118.700 0.025 0.000 2.421 257 N HA -0.037 4.702 4.740 -0.000 0.000 0.201 257 N C 0.021 175.548 175.510 0.027 0.000 1.198 257 N CA 0.100 53.165 53.050 0.025 0.000 0.838 257 N CB -0.187 38.314 38.487 0.024 0.000 1.011 257 N HN 0.321 nan 8.380 nan 0.000 0.463 258 K N -0.010 120.407 120.400 0.030 0.000 2.975 258 K HA -0.256 4.063 4.320 -0.000 0.000 0.257 258 K C 0.051 176.671 176.600 0.033 0.000 1.005 258 K CA 0.368 56.674 56.287 0.031 0.000 0.738 258 K CB -1.293 31.224 32.500 0.027 0.000 1.236 258 K HN 0.316 nan 8.250 nan 0.000 0.483 259 R N 1.317 121.839 120.500 0.036 0.000 2.458 259 R HA -0.031 4.309 4.340 -0.000 0.000 0.303 259 R C 1.669 177.994 176.300 0.042 0.000 1.013 259 R CA 0.857 56.980 56.100 0.038 0.000 1.026 259 R CB 0.492 30.815 30.300 0.038 0.000 0.948 259 R HN 0.360 nan 8.270 nan 0.000 0.417 260 T N 1.342 115.923 114.554 0.045 0.000 2.751 260 T HA -0.284 4.066 4.350 -0.000 0.000 0.268 260 T C 0.371 175.102 174.700 0.052 0.000 1.045 260 T CA 1.405 63.535 62.100 0.049 0.000 1.142 260 T CB -0.123 68.778 68.868 0.055 0.000 0.851 260 T HN 0.690 nan 8.240 nan 0.000 0.474 261 Q N 2.500 122.330 119.800 0.050 0.000 2.508 261 Q HA 0.418 4.758 4.340 -0.000 0.000 0.247 261 Q C -2.762 173.236 176.000 -0.003 0.000 1.047 261 Q CA -2.289 53.529 55.803 0.024 0.000 0.783 261 Q CB 1.781 30.548 28.738 0.049 0.000 1.172 261 Q HN 0.412 nan 8.270 nan 0.000 0.515 262 P HA 0.151 nan 4.420 nan 0.000 0.280 262 P C -0.410 176.919 177.300 0.047 0.000 1.272 262 P CA -0.406 62.722 63.100 0.047 0.000 0.819 262 P CB 1.267 33.018 31.700 0.086 0.000 1.122 263 T N 1.291 115.863 114.554 0.031 0.000 2.767 263 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 263 T C -0.296 174.450 174.700 0.076 0.000 0.963 263 T CA -0.073 61.995 62.100 -0.053 0.000 1.019 263 T CB -0.556 68.275 68.868 -0.062 0.000 0.923 263 T HN 0.291 nan 8.240 nan 0.000 0.468 264 F N 1.023 120.995 119.950 0.036 0.000 2.679 264 F HA 0.976 5.503 4.527 -0.000 0.000 0.341 264 F C 0.078 175.963 175.800 0.141 0.000 1.095 264 F CA -1.384 56.696 58.000 0.134 0.000 1.004 264 F CB 1.215 40.347 39.000 0.219 0.000 1.388 264 F HN 0.666 nan 8.300 nan 0.000 0.505 265 G N 0.305 109.406 108.800 0.502 0.000 2.733 265 G HA2 0.609 4.569 3.960 -0.000 0.000 0.297 265 G HA3 0.609 4.569 3.960 -0.000 0.000 0.297 265 G C -2.127 173.018 174.900 0.410 0.000 1.452 265 G CA -0.745 44.529 45.100 0.289 0.000 0.940 265 G HN 1.159 nan 8.290 nan 0.000 0.547 266 F N -1.262 118.839 119.950 0.252 0.000 2.745 266 F HA 0.884 5.411 4.527 -0.000 0.000 0.316 266 F C -0.572 175.341 175.800 0.188 0.000 1.155 266 F CA -1.338 56.761 58.000 0.165 0.000 0.937 266 F CB 1.303 40.422 39.000 0.199 0.000 1.361 266 F HN 0.452 nan 8.300 nan 0.000 0.472 267 T N 1.498 116.259 114.554 0.344 0.000 2.829 267 T HA 0.669 5.018 4.350 -0.000 0.000 0.280 267 T C -1.211 173.594 174.700 0.176 0.000 0.999 267 T CA -0.627 61.581 62.100 0.180 0.000 0.983 267 T CB 1.878 70.792 68.868 0.076 0.000 0.968 267 T HN 0.583 nan 8.240 nan 0.000 0.446 268 V N 3.975 123.875 119.914 -0.022 0.000 2.409 268 V HA 0.436 4.555 4.120 -0.000 0.000 0.291 268 V C 0.015 175.720 176.094 -0.649 0.000 1.020 268 V CA -0.949 61.119 62.300 -0.387 0.000 0.848 268 V CB 1.582 32.939 31.823 -0.777 0.000 0.990 268 V HN 0.788 nan 8.190 nan 0.000 0.430 269 N N 4.585 122.997 118.700 -0.480 0.000 2.609 269 N HA 0.248 4.988 4.740 -0.000 0.000 0.234 269 N C -0.764 174.573 175.510 -0.290 0.000 1.001 269 N CA -0.480 52.369 53.050 -0.335 0.000 0.926 269 N CB 0.779 39.195 38.487 -0.119 0.000 1.130 269 N HN 0.657 nan 8.380 nan 0.000 0.510 270 W N 2.930 124.225 121.300 -0.008 0.000 2.347 270 W HA 0.030 4.691 4.660 0.001 0.000 0.333 270 W C 1.645 178.164 176.519 -0.001 0.000 1.383 270 W CA -0.583 56.740 57.345 -0.037 0.000 1.283 270 W CB 0.640 29.841 29.460 -0.430 0.000 1.253 270 W HN 0.391 nan 8.180 nan 0.000 0.563 271 K N 2.571 123.233 120.400 0.437 0.000 2.167 271 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 271 K C 1.371 178.184 176.600 0.355 0.000 1.052 271 K CA 1.064 57.552 56.287 0.335 0.000 0.956 271 K CB -0.216 32.479 32.500 0.325 0.000 0.735 271 K HN 0.524 nan 8.250 nan 0.000 0.451 272 F N -0.855 119.199 119.950 0.173 0.000 2.727 272 F HA 0.396 4.923 4.527 -0.001 0.000 0.302 272 F C 0.079 175.927 175.800 0.081 0.000 1.097 272 F CA -0.814 57.251 58.000 0.108 0.000 1.330 272 F CB -0.693 38.361 39.000 0.090 0.000 1.084 272 F HN -0.085 nan 8.300 nan 0.000 0.578 273 S N -0.236 115.279 115.700 -0.309 0.000 2.656 273 S HA 0.384 4.854 4.470 -0.000 0.000 0.273 273 S C -0.343 174.188 174.600 -0.116 0.000 1.168 273 S CA -0.571 57.466 58.200 -0.271 0.000 0.817 273 S CB 1.400 64.297 63.200 -0.506 0.000 1.146 273 S HN 0.386 nan 8.310 nan 0.000 0.475 274 E N 0.373 120.520 120.200 -0.089 0.000 2.411 274 E HA 0.344 4.694 4.350 -0.000 0.000 0.204 274 E C 0.071 176.657 176.600 -0.023 0.000 1.059 274 E CA -0.519 55.858 56.400 -0.037 0.000 1.112 274 E CB 0.065 29.746 29.700 -0.032 0.000 1.168 274 E HN 0.585 nan 8.360 nan 0.000 0.445 275 S N -0.205 115.492 115.700 -0.005 0.000 2.648 275 S HA 0.624 5.094 4.470 -0.000 0.000 0.305 275 S C -0.138 174.607 174.600 0.242 0.000 1.094 275 S CA -0.628 57.599 58.200 0.046 0.000 0.983 275 S CB 1.940 65.099 63.200 -0.069 0.000 1.101 275 S HN 0.056 nan 8.310 nan 0.000 0.514 276 T N 1.614 116.277 114.554 0.181 0.000 2.876 276 T HA 0.679 5.028 4.350 -0.000 0.000 0.289 276 T C -0.981 173.843 174.700 0.206 0.000 1.014 276 T CA -0.528 61.671 62.100 0.165 0.000 0.986 276 T CB 1.748 70.641 68.868 0.042 0.000 1.021 276 T HN 0.713 nan 8.240 nan 0.000 0.458 277 T N 2.388 117.063 114.554 0.201 0.000 2.840 277 T HA 0.586 4.936 4.350 -0.000 0.000 0.287 277 T C -0.185 174.494 174.700 -0.035 0.000 0.991 277 T CA -0.695 61.466 62.100 0.101 0.000 0.964 277 T CB 1.007 70.031 68.868 0.259 0.000 0.954 277 T HN 0.591 nan 8.240 nan 0.000 0.438 278 V N 0.983 120.833 119.914 -0.107 0.000 2.513 278 V HA 0.843 4.962 4.120 -0.000 0.000 0.299 278 V C -1.124 174.832 176.094 -0.230 0.000 1.035 278 V CA -0.998 61.248 62.300 -0.090 0.000 0.889 278 V CB 0.926 32.722 31.823 -0.045 0.000 0.988 278 V HN 0.690 nan 8.190 nan 0.000 0.440 279 F N 1.967 121.716 119.950 -0.335 0.000 2.482 279 F HA 0.790 5.317 4.527 -0.000 0.000 0.331 279 F C 0.719 176.307 175.800 -0.353 0.000 1.115 279 F CA -0.303 57.465 58.000 -0.385 0.000 0.955 279 F CB 2.518 40.982 39.000 -0.893 0.000 1.136 279 F HN 0.755 nan 8.300 nan 0.000 0.452 280 T N -0.077 114.447 114.554 -0.051 0.000 2.924 280 T HA 0.968 5.318 4.350 -0.000 0.000 0.291 280 T C -0.137 174.354 174.700 -0.349 0.000 1.045 280 T CA -0.984 60.998 62.100 -0.195 0.000 1.015 280 T CB 2.104 70.877 68.868 -0.158 0.000 1.103 280 T HN 0.962 nan 8.240 nan 0.000 0.496 281 G N -0.291 108.025 108.800 -0.805 0.000 2.428 281 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 281 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 281 G C -2.274 172.002 174.900 -1.040 0.000 1.303 281 G CA -0.809 43.749 45.100 -0.903 0.000 0.825 281 G HN 0.787 nan 8.290 nan 0.000 0.484 282 Q N -0.980 118.455 119.800 -0.608 0.000 2.285 282 Q HA 0.512 4.852 4.340 -0.000 0.000 0.269 282 Q C -0.957 174.802 176.000 -0.401 0.000 1.030 282 Q CA -0.555 54.906 55.803 -0.569 0.000 0.788 282 Q CB 2.047 30.181 28.738 -1.006 0.000 1.266 282 Q HN 0.815 nan 8.270 nan 0.000 0.438 283 C N 6.346 125.584 119.300 -0.104 0.000 2.492 283 C HA 0.475 4.934 4.460 -0.000 0.000 0.362 283 C C -0.847 174.048 174.990 -0.158 0.000 1.207 283 C CA -0.317 58.664 59.018 -0.062 0.000 1.626 283 C CB -1.712 26.021 27.740 -0.012 0.000 2.239 283 C HN 0.666 nan 8.230 nan 0.000 0.547 284 F N 5.584 125.602 119.950 0.114 0.000 2.397 284 F HA 0.503 5.030 4.527 0.000 0.000 0.331 284 F C 0.693 176.553 175.800 0.100 0.000 1.090 284 F CA -1.020 57.037 58.000 0.096 0.000 1.065 284 F CB 0.695 39.746 39.000 0.085 0.000 1.184 284 F HN 0.267 nan 8.300 nan 0.000 0.499 285 I N 3.189 123.950 120.570 0.319 0.000 2.291 285 I HA 0.027 4.197 4.170 -0.000 0.000 0.292 285 I C 0.327 176.544 176.117 0.167 0.000 1.064 285 I CA -0.189 61.232 61.300 0.201 0.000 1.269 285 I CB 0.025 38.114 38.000 0.148 0.000 1.418 285 I HN 0.552 nan 8.210 nan 0.000 0.485 286 D N 6.851 127.344 120.400 0.155 0.000 2.423 286 D HA -0.027 4.613 4.640 -0.000 0.000 0.238 286 D C 1.470 177.815 176.300 0.074 0.000 1.142 286 D CA -0.227 53.838 54.000 0.108 0.000 0.884 286 D CB 1.203 42.070 40.800 0.111 0.000 1.199 286 D HN 0.563 nan 8.370 nan 0.000 0.438 287 R N 2.825 123.354 120.500 0.048 0.000 2.154 287 R HA -0.238 4.102 4.340 -0.000 0.000 0.248 287 R C 1.091 177.412 176.300 0.035 0.000 1.155 287 R CA 1.730 57.850 56.100 0.034 0.000 0.979 287 R CB -0.667 29.645 30.300 0.019 0.000 0.869 287 R HN 0.408 nan 8.270 nan 0.000 0.452 288 N N 0.299 119.023 118.700 0.039 0.000 2.322 288 N HA 0.053 4.793 4.740 -0.000 0.000 0.194 288 N C 0.593 176.126 175.510 0.037 0.000 1.126 288 N CA 0.701 53.772 53.050 0.034 0.000 0.845 288 N CB 0.726 39.232 38.487 0.032 0.000 0.976 288 N HN 0.503 nan 8.380 nan 0.000 0.475 289 G N 0.579 109.407 108.800 0.047 0.000 2.207 289 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 289 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 289 G C -0.481 174.452 174.900 0.055 0.000 1.053 289 G CA 0.174 45.303 45.100 0.048 0.000 0.764 289 G HN 0.785 nan 8.290 nan 0.000 0.495 290 K N -1.050 119.396 120.400 0.077 0.000 2.433 290 K HA 0.808 5.128 4.320 -0.000 0.000 0.252 290 K C -0.685 176.003 176.600 0.146 0.000 1.015 290 K CA -1.224 55.119 56.287 0.093 0.000 0.860 290 K CB 1.908 34.460 32.500 0.087 0.000 1.359 290 K HN 0.084 nan 8.250 nan 0.000 0.452 291 E N 0.665 120.981 120.200 0.195 0.000 2.191 291 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 291 E C -1.455 175.369 176.600 0.373 0.000 0.972 291 E CA -1.036 55.541 56.400 0.295 0.000 0.804 291 E CB 2.313 32.255 29.700 0.403 0.000 1.110 291 E HN 0.329 nan 8.360 nan 0.000 0.394 292 V N 4.792 124.894 119.914 0.313 0.000 2.656 292 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 292 V C -1.520 174.709 176.094 0.225 0.000 1.051 292 V CA -0.704 61.776 62.300 0.300 0.000 0.893 292 V CB 1.272 33.258 31.823 0.272 0.000 0.999 292 V HN 0.581 nan 8.190 nan 0.000 0.426 293 L N 7.247 128.575 121.223 0.176 0.000 2.295 293 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 293 L C -0.313 176.755 176.870 0.331 0.000 1.018 293 L CA -0.743 54.175 54.840 0.132 0.000 0.841 293 L CB 1.439 43.392 42.059 -0.176 0.000 1.218 293 L HN 0.475 nan 8.230 nan 0.000 0.424 294 K N 3.058 123.647 120.400 0.316 0.000 2.227 294 K HA 0.539 4.859 4.320 -0.000 0.000 0.280 294 K C 0.077 176.832 176.600 0.259 0.000 1.041 294 K CA -0.222 56.256 56.287 0.318 0.000 0.905 294 K CB 1.930 34.658 32.500 0.380 0.000 1.068 294 K HN 0.678 nan 8.250 nan 0.000 0.470 295 T N -0.519 114.229 114.554 0.322 0.000 2.883 295 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 295 T C -0.145 174.710 174.700 0.259 0.000 1.117 295 T CA -1.001 61.276 62.100 0.296 0.000 1.006 295 T CB 1.551 70.738 68.868 0.532 0.000 1.191 295 T HN 0.276 nan 8.240 nan 0.000 0.508 296 M N 1.887 121.582 119.600 0.158 0.000 2.591 296 M HA 0.587 5.067 4.480 -0.000 0.000 0.306 296 M C -1.337 174.990 176.300 0.046 0.000 1.190 296 M CA -0.593 54.704 55.300 -0.006 0.000 0.889 296 M CB 2.537 35.090 32.600 -0.079 0.000 1.728 296 M HN 0.924 nan 8.290 nan 0.000 0.458 297 W N 1.825 123.031 121.300 -0.156 0.000 3.062 297 W HA 0.771 5.431 4.660 -0.001 0.000 0.336 297 W C -2.664 173.694 176.519 -0.269 0.000 1.224 297 W CA -0.953 56.157 57.345 -0.391 0.000 1.159 297 W CB 1.229 30.195 29.460 -0.822 0.000 1.454 297 W HN 0.518 nan 8.180 nan 0.000 0.569 298 L N 3.353 124.697 121.223 0.201 0.000 2.404 298 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 298 L C -0.872 176.124 176.870 0.209 0.000 0.980 298 L CA -0.938 54.014 54.840 0.187 0.000 0.836 298 L CB 1.973 44.050 42.059 0.030 0.000 1.238 298 L HN 0.325 nan 8.230 nan 0.000 0.408 299 L N 4.520 125.928 121.223 0.308 0.000 2.255 299 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 299 L C -0.118 176.787 176.870 0.058 0.000 1.046 299 L CA -0.107 54.801 54.840 0.114 0.000 0.816 299 L CB 0.860 42.935 42.059 0.026 0.000 1.197 299 L HN 0.495 nan 8.230 nan 0.000 0.427 300 R N 3.268 123.787 120.500 0.033 0.000 2.312 300 R HA 0.637 4.976 4.340 -0.000 0.000 0.311 300 R C -0.891 175.395 176.300 -0.023 0.000 1.004 300 R CA -0.070 56.032 56.100 0.002 0.000 0.902 300 R CB 1.152 31.455 30.300 0.005 0.000 1.073 300 R HN 0.745 nan 8.270 nan 0.000 0.457 301 S N 1.539 117.207 115.700 -0.053 0.000 2.549 301 S HA 0.354 4.823 4.470 -0.000 0.000 0.297 301 S C -0.907 173.652 174.600 -0.068 0.000 1.115 301 S CA -0.694 57.462 58.200 -0.074 0.000 1.059 301 S CB 1.610 64.752 63.200 -0.098 0.000 1.046 301 S HN 0.650 nan 8.310 nan 0.000 0.506 302 S N 2.145 117.807 115.700 -0.064 0.000 2.474 302 S HA 0.443 4.913 4.470 -0.000 0.000 0.276 302 S C -0.230 174.331 174.600 -0.065 0.000 1.227 302 S CA -0.689 57.479 58.200 -0.054 0.000 1.050 302 S CB -0.501 62.672 63.200 -0.044 0.000 0.939 302 S HN 0.649 nan 8.310 nan 0.000 0.490 303 V N 4.045 123.920 119.914 -0.064 0.000 2.715 303 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 303 V C 0.796 176.862 176.094 -0.046 0.000 1.054 303 V CA -0.926 61.332 62.300 -0.070 0.000 0.928 303 V CB 1.653 33.416 31.823 -0.101 0.000 1.007 303 V HN 0.826 nan 8.190 nan 0.000 0.437 304 N N 1.960 120.637 118.700 -0.037 0.000 2.166 304 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 304 N C 0.196 175.696 175.510 -0.015 0.000 1.019 304 N CA 1.840 54.877 53.050 -0.023 0.000 0.856 304 N CB 0.007 38.484 38.487 -0.017 0.000 0.993 304 N HN 1.005 nan 8.380 nan 0.000 0.426 305 D N -0.815 119.577 120.400 -0.014 0.000 2.457 305 D HA 0.238 4.877 4.640 -0.000 0.000 0.240 305 D C 0.736 177.038 176.300 0.003 0.000 1.041 305 D CA -0.632 53.367 54.000 -0.001 0.000 0.861 305 D CB 1.872 42.678 40.800 0.011 0.000 1.394 305 D HN -0.118 nan 8.370 nan 0.000 0.473 306 I N 2.456 123.034 120.570 0.013 0.000 2.657 306 I HA -0.043 4.127 4.170 -0.000 0.000 0.261 306 I C 1.701 177.851 176.117 0.055 0.000 1.212 306 I CA 1.384 62.698 61.300 0.024 0.000 1.453 306 I CB -0.009 38.005 38.000 0.025 0.000 1.092 306 I HN 0.636 nan 8.210 nan 0.000 0.452 307 G N 0.031 108.872 108.800 0.068 0.000 2.443 307 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 307 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 307 G C 0.950 175.981 174.900 0.218 0.000 1.131 307 G CA 0.829 46.004 45.100 0.126 0.000 0.775 307 G HN 0.480 nan 8.290 nan 0.000 0.547 308 D N 0.208 120.660 120.400 0.086 0.000 2.388 308 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 308 D C 1.140 177.248 176.300 -0.321 0.000 1.133 308 D CA -0.010 53.928 54.000 -0.103 0.000 0.831 308 D CB 0.475 41.175 40.800 -0.167 0.000 0.962 308 D HN 0.263 nan 8.370 nan 0.000 0.502 309 D N 1.507 121.859 120.400 -0.080 0.000 2.116 309 D HA -0.213 4.426 4.640 -0.000 0.000 0.193 309 D C 2.134 178.356 176.300 -0.130 0.000 0.998 309 D CA 1.425 55.378 54.000 -0.078 0.000 0.836 309 D CB -0.139 40.678 40.800 0.029 0.000 0.951 309 D HN 0.361 nan 8.370 nan 0.000 0.449 310 W N 1.676 122.973 121.300 -0.006 0.000 2.313 310 W HA -0.242 4.418 4.660 -0.000 0.000 0.293 310 W C 1.018 177.533 176.519 -0.006 0.000 1.216 310 W CA 1.345 58.686 57.345 -0.007 0.000 1.223 310 W CB -0.973 28.483 29.460 -0.007 0.000 1.138 310 W HN 0.159 nan 8.180 nan 0.000 0.535 311 K N 0.632 120.383 120.400 -1.082 0.000 2.410 311 K HA 0.529 4.849 4.320 -0.000 0.000 0.200 311 K C 1.406 177.734 176.600 -0.453 0.000 1.023 311 K CA 0.825 56.573 56.287 -0.899 0.000 1.149 311 K CB -0.128 31.419 32.500 -1.589 0.000 0.859 311 K HN 0.003 nan 8.250 nan 0.000 0.514 312 A N 0.380 123.012 122.820 -0.314 0.000 2.308 312 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 312 A C -0.019 177.506 177.584 -0.097 0.000 1.216 312 A CA -0.058 51.868 52.037 -0.185 0.000 0.864 312 A CB 0.041 18.947 19.000 -0.157 0.000 0.902 312 A HN 0.218 nan 8.150 nan 0.000 0.499 313 T N 0.891 115.403 114.554 -0.070 0.000 2.840 313 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 313 T C -0.279 174.422 174.700 0.003 0.000 0.991 313 T CA -0.517 61.572 62.100 -0.018 0.000 0.964 313 T CB 1.384 70.247 68.868 -0.008 0.000 0.954 313 T HN 0.372 nan 8.240 nan 0.000 0.438 314 R N 1.306 121.837 120.500 0.052 0.000 2.643 314 R HA 0.848 5.188 4.340 -0.000 0.000 0.272 314 R C -0.995 175.329 176.300 0.039 0.000 0.995 314 R CA -0.944 55.203 56.100 0.077 0.000 1.032 314 R CB 1.960 32.377 30.300 0.195 0.000 1.126 314 R HN 0.368 nan 8.270 nan 0.000 0.505 315 V N 0.597 120.398 119.914 -0.189 0.000 2.841 315 V HA 0.823 4.943 4.120 -0.000 0.000 0.310 315 V C -0.541 174.937 176.094 -1.026 0.000 1.090 315 V CA -0.128 61.867 62.300 -0.508 0.000 0.930 315 V CB 1.965 33.607 31.823 -0.301 0.000 1.014 315 V HN 0.971 nan 8.190 nan 0.000 0.425 316 G N 4.513 112.179 108.800 -1.890 0.000 2.815 316 G HA2 0.701 4.661 3.960 -0.000 0.000 0.305 316 G HA3 0.701 4.661 3.960 -0.000 0.000 0.305 316 G C -1.835 172.299 174.900 -1.276 0.000 1.277 316 G CA -0.414 43.668 45.100 -1.697 0.000 0.795 316 G HN 0.808 nan 8.290 nan 0.000 0.528 317 I N -0.231 120.010 120.570 -0.549 0.000 2.894 317 I HA 0.535 4.705 4.170 -0.000 0.000 0.302 317 I C -1.532 174.778 176.117 0.322 0.000 1.188 317 I CA -0.940 60.318 61.300 -0.071 0.000 1.014 317 I CB 2.531 40.516 38.000 -0.025 0.000 1.242 317 I HN 0.682 nan 8.210 nan 0.000 0.430 318 N N 5.108 124.048 118.700 0.400 0.000 2.484 318 N HA 0.643 5.383 4.740 -0.000 0.000 0.269 318 N C -1.801 173.913 175.510 0.340 0.000 1.237 318 N CA -0.562 52.732 53.050 0.407 0.000 0.838 318 N CB 2.733 41.626 38.487 0.677 0.000 1.593 318 N HN 0.318 nan 8.380 nan 0.000 0.485 319 I N 2.239 122.878 120.570 0.115 0.000 2.548 319 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 319 I C -1.354 174.796 176.117 0.055 0.000 1.103 319 I CA -0.432 60.986 61.300 0.197 0.000 1.049 319 I CB 1.150 39.247 38.000 0.163 0.000 1.232 319 I HN 0.327 nan 8.210 nan 0.000 0.429 320 F N 3.158 123.207 119.950 0.166 0.000 2.523 320 F HA 0.788 5.315 4.527 0.000 0.000 0.329 320 F C 0.665 176.652 175.800 0.313 0.000 1.061 320 F CA -0.658 57.460 58.000 0.197 0.000 0.967 320 F CB 2.130 41.199 39.000 0.114 0.000 1.218 320 F HN 0.390 nan 8.300 nan 0.000 0.480 321 T N -1.678 113.260 114.554 0.640 0.000 2.841 321 T HA 0.509 4.859 4.350 -0.000 0.000 0.296 321 T C -0.567 174.363 174.700 0.383 0.000 1.166 321 T CA -1.348 61.084 62.100 0.553 0.000 1.007 321 T CB 1.559 70.588 68.868 0.269 0.000 1.253 321 T HN 0.426 nan 8.240 nan 0.000 0.511 322 R N 0.958 121.469 120.500 0.018 0.000 2.484 322 R HA 0.246 4.586 4.340 -0.000 0.000 0.293 322 R C 0.073 176.282 176.300 -0.153 0.000 1.023 322 R CA -0.486 55.417 56.100 -0.328 0.000 1.037 322 R CB 0.262 30.375 30.300 -0.312 0.000 0.951 322 R HN 0.541 nan 8.270 nan 0.000 0.418 323 L N 0.000 121.106 121.223 -0.195 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 323 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502