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 1npu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTFYPAWLT VSEGANATFT cSLSNWSEDL MLNWNRLSPS NQTEKQAAFS DATA SEQUENCE NGLSQPVQDA RFQIIQLPNR HDFHMNILDT RRNDSGIYLc GAISLHPKAK DATA SEQUENCE IEESPGAELV VTERIL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 2 L N 2.070 123.299 121.223 0.011 0.000 2.408 2 L HA 0.804 5.149 4.340 0.009 0.000 0.268 2 L C -0.078 176.779 176.870 -0.023 0.000 0.986 2 L CA -0.673 54.170 54.840 0.004 0.000 0.820 2 L CB 2.541 44.586 42.059 -0.024 0.000 1.303 2 L HN 1.044 nan 8.230 nan 0.000 0.411 3 T N -1.037 113.496 114.554 -0.036 0.000 2.932 3 T HA 0.671 5.026 4.350 0.009 0.000 0.289 3 T C -0.913 173.707 174.700 -0.134 0.000 1.039 3 T CA -0.641 61.347 62.100 -0.187 0.000 1.024 3 T CB 2.288 70.985 68.868 -0.284 0.000 1.090 3 T HN 0.394 nan 8.240 nan 0.000 0.496 4 F N 1.961 121.585 119.950 -0.543 0.000 2.671 4 F HA 0.578 5.110 4.527 0.007 0.000 0.332 4 F C -1.771 173.857 175.800 -0.286 0.000 1.189 4 F CA -0.973 56.841 58.000 -0.309 0.000 0.988 4 F CB 1.146 40.031 39.000 -0.191 0.000 1.258 4 F HN 0.681 nan 8.300 nan 0.000 0.471 5 Y N 4.745 124.995 120.300 -0.082 0.000 2.570 5 Y HA 0.507 5.062 4.550 0.009 0.000 0.345 5 Y C -2.362 173.496 175.900 -0.070 0.000 1.014 5 Y CA -2.758 55.325 58.100 -0.028 0.000 1.063 5 Y CB 2.050 40.523 38.460 0.021 0.000 1.272 5 Y HN 0.391 nan 8.280 nan 0.000 0.477 6 P HA 0.084 nan 4.420 nan 0.000 0.272 6 P C -0.218 177.309 177.300 0.378 0.000 1.230 6 P CA 0.168 63.399 63.100 0.219 0.000 0.788 6 P CB 0.986 32.705 31.700 0.031 0.000 0.949 7 A N 1.034 124.100 122.820 0.409 0.000 1.968 7 A HA -0.043 4.283 4.320 0.009 0.000 0.217 7 A C 0.235 178.079 177.584 0.434 0.000 1.169 7 A CA 1.020 53.298 52.037 0.402 0.000 0.638 7 A CB -0.802 18.414 19.000 0.361 0.000 0.812 7 A HN 0.656 nan 8.150 nan 0.000 0.446 8 W N -1.064 120.353 121.300 0.195 0.000 3.042 8 W HA 0.556 5.224 4.660 0.013 0.000 0.337 8 W C -1.873 174.706 176.519 0.100 0.000 1.086 8 W CA -0.946 56.499 57.345 0.166 0.000 1.236 8 W CB 1.519 31.045 29.460 0.109 0.000 1.381 8 W HN 0.105 nan 8.180 nan 0.000 0.472 9 L N 5.662 126.553 121.223 -0.555 0.000 2.422 9 L HA 0.806 5.151 4.340 0.009 0.000 0.264 9 L C -1.146 175.169 176.870 -0.925 0.000 0.984 9 L CA -0.201 54.260 54.840 -0.632 0.000 0.819 9 L CB 2.478 44.190 42.059 -0.580 0.000 1.330 9 L HN 0.339 nan 8.230 nan 0.000 0.410 10 T N 4.281 118.383 114.554 -0.753 0.000 2.848 10 T HA 0.812 5.168 4.350 0.009 0.000 0.285 10 T C -1.256 173.280 174.700 -0.273 0.000 0.995 10 T CA -0.033 61.746 62.100 -0.535 0.000 0.970 10 T CB 0.971 69.566 68.868 -0.454 0.000 0.976 10 T HN 0.934 nan 8.240 nan 0.000 0.441 11 V N 1.627 121.423 119.914 -0.197 0.000 3.159 11 V HA 0.841 4.967 4.120 0.009 0.000 0.308 11 V C -0.271 175.771 176.094 -0.087 0.000 1.190 11 V CA -0.997 61.221 62.300 -0.138 0.000 1.037 11 V CB 1.845 33.575 31.823 -0.156 0.000 1.060 11 V HN 0.803 nan 8.190 nan 0.000 0.437 12 S N 1.090 116.751 115.700 -0.065 0.000 2.554 12 S HA 0.373 4.849 4.470 0.009 0.000 0.278 12 S C -0.065 174.511 174.600 -0.041 0.000 1.242 12 S CA -0.317 57.859 58.200 -0.041 0.000 1.051 12 S CB 1.015 64.196 63.200 -0.030 0.000 0.986 12 S HN 1.022 nan 8.310 nan 0.000 0.502 13 E N 0.850 121.033 120.200 -0.028 0.000 2.608 13 E HA 0.176 4.531 4.350 0.009 0.000 0.259 13 E C 1.256 177.838 176.600 -0.030 0.000 0.951 13 E CA 1.033 57.418 56.400 -0.025 0.000 0.945 13 E CB -0.174 29.519 29.700 -0.012 0.000 0.916 13 E HN 0.890 nan 8.360 nan 0.000 0.477 14 G N 2.402 111.180 108.800 -0.037 0.000 2.279 14 G HA2 -0.288 3.677 3.960 0.009 0.000 0.223 14 G HA3 -0.288 3.677 3.960 0.009 0.000 0.223 14 G C 0.309 175.180 174.900 -0.048 0.000 1.015 14 G CA 0.051 45.129 45.100 -0.037 0.000 0.621 14 G HN 0.951 nan 8.290 nan 0.000 0.506 15 A N 0.327 123.114 122.820 -0.056 0.000 2.287 15 A HA 0.686 5.012 4.320 0.009 0.000 0.273 15 A C 0.389 177.921 177.584 -0.086 0.000 1.091 15 A CA 0.512 52.508 52.037 -0.068 0.000 0.817 15 A CB 0.121 19.077 19.000 -0.072 0.000 1.069 15 A HN 1.444 nan 8.150 nan 0.000 0.492 16 N N -0.451 118.191 118.700 -0.095 0.000 2.508 16 N HA 0.593 5.338 4.740 0.009 0.000 0.285 16 N C -0.603 174.818 175.510 -0.148 0.000 1.144 16 N CA -0.144 52.839 53.050 -0.111 0.000 0.978 16 N CB 1.575 40.004 38.487 -0.097 0.000 1.180 16 N HN 0.695 nan 8.380 nan 0.000 0.484 17 A N 0.996 123.720 122.820 -0.160 0.000 2.331 17 A HA 0.590 4.916 4.320 0.009 0.000 0.320 17 A C -0.829 176.595 177.584 -0.266 0.000 1.138 17 A CA -0.659 51.233 52.037 -0.241 0.000 0.790 17 A CB 1.103 19.976 19.000 -0.212 0.000 1.206 17 A HN 0.677 nan 8.150 nan 0.000 0.470 18 T N 2.591 116.884 114.554 -0.435 0.000 2.815 18 T HA 0.580 4.936 4.350 0.009 0.000 0.289 18 T C -0.851 173.485 174.700 -0.608 0.000 1.000 18 T CA 0.070 61.897 62.100 -0.455 0.000 0.958 18 T CB 0.154 68.700 68.868 -0.537 0.000 0.944 18 T HN 0.376 nan 8.240 nan 0.000 0.442 19 F N 1.248 120.978 119.950 -0.366 0.000 2.483 19 F HA 0.600 5.132 4.527 0.007 0.000 0.329 19 F C 1.003 176.619 175.800 -0.307 0.000 1.064 19 F CA -0.745 56.964 58.000 -0.486 0.000 0.986 19 F CB 1.814 40.265 39.000 -0.915 0.000 1.218 19 F HN 0.299 nan 8.300 nan 0.000 0.484 20 T N 1.199 115.730 114.554 -0.038 0.000 2.812 20 T HA 0.280 4.636 4.350 0.009 0.000 0.282 20 T C -1.316 173.485 174.700 0.168 0.000 0.990 20 T CA -0.479 61.696 62.100 0.124 0.000 0.960 20 T CB 1.025 69.986 68.868 0.154 0.000 0.948 20 T HN 0.704 nan 8.240 nan 0.000 0.438 21 c N 4.060 122.819 118.600 0.265 0.000 2.281 21 c HA 0.720 5.296 4.570 0.009 0.000 0.325 21 c C 0.152 174.372 174.090 0.217 0.000 1.282 21 c CA -0.304 56.208 56.329 0.305 0.000 1.640 21 c CB -0.953 41.663 42.510 0.175 0.000 2.288 21 c HN 0.869 nan 8.230 nan 0.000 0.507 22 S N 6.326 122.128 115.700 0.170 0.000 2.449 22 S HA 0.654 5.130 4.470 0.009 0.000 0.310 22 S C -0.512 174.194 174.600 0.177 0.000 1.096 22 S CA -0.462 57.852 58.200 0.188 0.000 1.095 22 S CB 0.927 64.232 63.200 0.174 0.000 1.007 22 S HN 0.722 nan 8.310 nan 0.000 0.474 23 L N 1.980 123.349 121.223 0.244 0.000 2.344 23 L HA 0.527 4.872 4.340 0.009 0.000 0.272 23 L C 1.229 178.188 176.870 0.149 0.000 1.035 23 L CA -0.699 54.261 54.840 0.200 0.000 0.807 23 L CB 1.223 43.453 42.059 0.285 0.000 1.237 23 L HN 0.760 nan 8.230 nan 0.000 0.442 24 S N -0.856 114.901 115.700 0.094 0.000 2.535 24 S HA 0.080 4.556 4.470 0.009 0.000 0.214 24 S C 0.285 174.911 174.600 0.043 0.000 0.980 24 S CA -0.375 57.848 58.200 0.039 0.000 0.907 24 S CB -0.387 62.833 63.200 0.033 0.000 0.790 24 S HN 0.860 nan 8.310 nan 0.000 0.510 25 N N -0.877 117.888 118.700 0.109 0.000 2.405 25 N HA 0.358 5.104 4.740 0.009 0.000 0.274 25 N C -1.996 173.676 175.510 0.271 0.000 1.170 25 N CA -0.475 52.657 53.050 0.137 0.000 0.848 25 N CB 1.140 39.674 38.487 0.078 0.000 1.629 25 N HN 0.370 nan 8.380 nan 0.000 0.481 26 W N 1.265 122.614 121.300 0.082 0.000 3.256 26 W HA 0.666 5.331 4.660 0.008 0.000 0.324 26 W C -1.654 174.926 176.519 0.102 0.000 1.196 26 W CA -0.081 57.341 57.345 0.129 0.000 1.206 26 W CB 1.995 31.571 29.460 0.194 0.000 1.385 26 W HN 0.567 nan 8.180 nan 0.000 0.522 27 S N 2.785 117.846 115.700 -1.065 0.000 2.564 27 S HA 0.178 4.654 4.470 0.009 0.000 0.274 27 S C 0.297 174.040 174.600 -1.427 0.000 1.124 27 S CA -0.700 56.867 58.200 -1.056 0.000 0.869 27 S CB 2.049 64.983 63.200 -0.442 0.000 1.105 27 S HN 0.561 nan 8.310 nan 0.000 0.472 28 E N 1.634 121.244 120.200 -0.983 0.000 2.097 28 E HA -0.192 4.163 4.350 0.009 0.000 0.196 28 E C 0.872 177.344 176.600 -0.212 0.000 1.000 28 E CA 1.868 57.984 56.400 -0.474 0.000 0.804 28 E CB -0.226 29.360 29.700 -0.190 0.000 0.740 28 E HN 0.726 nan 8.360 nan 0.000 0.454 29 D N -0.279 119.994 120.400 -0.212 0.000 2.319 29 D HA 0.023 4.669 4.640 0.009 0.000 0.230 29 D C 0.106 176.353 176.300 -0.089 0.000 1.094 29 D CA -0.337 53.599 54.000 -0.108 0.000 0.856 29 D CB -0.200 40.546 40.800 -0.091 0.000 0.915 29 D HN 0.034 nan 8.370 nan 0.000 0.517 30 L N 0.621 121.765 121.223 -0.132 0.000 2.456 30 L HA 0.222 4.568 4.340 0.009 0.000 0.272 30 L C -0.093 176.802 176.870 0.042 0.000 1.189 30 L CA 0.277 55.082 54.840 -0.057 0.000 0.846 30 L CB 0.690 42.703 42.059 -0.077 0.000 1.111 30 L HN 0.077 nan 8.230 nan 0.000 0.475 31 M N 5.393 125.007 119.600 0.024 0.000 2.149 31 M HA 0.321 4.807 4.480 0.009 0.000 0.342 31 M C -1.217 175.095 176.300 0.020 0.000 1.068 31 M CA -0.590 54.733 55.300 0.038 0.000 0.991 31 M CB 1.272 33.878 32.600 0.009 0.000 1.596 31 M HN 0.343 nan 8.290 nan 0.000 0.439 32 L N 4.417 125.666 121.223 0.042 0.000 2.322 32 L HA 0.511 4.856 4.340 0.009 0.000 0.279 32 L C -0.339 176.537 176.870 0.010 0.000 1.036 32 L CA -0.121 54.681 54.840 -0.064 0.000 0.807 32 L CB 1.612 43.499 42.059 -0.287 0.000 1.226 32 L HN 0.727 nan 8.230 nan 0.000 0.433 33 N N 2.248 120.936 118.700 -0.021 0.000 2.238 33 N HA 0.354 5.100 4.740 0.009 0.000 0.302 33 N C -1.697 173.863 175.510 0.084 0.000 1.072 33 N CA -0.644 52.431 53.050 0.042 0.000 0.792 33 N CB 2.425 40.917 38.487 0.008 0.000 1.425 33 N HN 0.415 nan 8.380 nan 0.000 0.478 34 W N 2.777 124.039 121.300 -0.064 0.000 2.411 34 W HA 0.439 5.104 4.660 0.007 0.000 0.317 34 W C -1.262 175.220 176.519 -0.061 0.000 1.030 34 W CA -0.970 56.337 57.345 -0.063 0.000 1.239 34 W CB 0.151 29.648 29.460 0.063 0.000 1.304 34 W HN 0.545 nan 8.180 nan 0.000 0.437 35 N N 3.585 122.447 118.700 0.271 0.000 2.402 35 N HA 0.634 5.379 4.740 0.009 0.000 0.294 35 N C -1.299 174.228 175.510 0.029 0.000 1.203 35 N CA -1.042 52.029 53.050 0.035 0.000 0.838 35 N CB 2.540 41.011 38.487 -0.026 0.000 1.306 35 N HN 0.329 nan 8.380 nan 0.000 0.510 36 R N 1.420 121.820 120.500 -0.166 0.000 2.621 36 R HA 0.387 4.732 4.340 0.009 0.000 0.284 36 R C -1.477 174.652 176.300 -0.284 0.000 0.998 36 R CA -0.600 55.271 56.100 -0.381 0.000 0.895 36 R CB 1.068 31.006 30.300 -0.604 0.000 1.195 36 R HN 0.487 nan 8.270 nan 0.000 0.450 37 L N 4.032 125.091 121.223 -0.274 0.000 2.360 37 L HA 0.184 4.530 4.340 0.009 0.000 0.276 37 L C 0.806 177.572 176.870 -0.173 0.000 1.121 37 L CA -0.152 54.586 54.840 -0.170 0.000 0.845 37 L CB 1.227 43.214 42.059 -0.120 0.000 1.143 37 L HN 0.800 nan 8.230 nan 0.000 0.452 38 S N 3.401 119.025 115.700 -0.127 0.000 2.634 38 S HA 0.306 4.782 4.470 0.009 0.000 0.261 38 S C -1.812 172.742 174.600 -0.075 0.000 1.271 38 S CA -1.138 56.999 58.200 -0.106 0.000 0.985 38 S CB 0.996 64.144 63.200 -0.087 0.000 0.968 38 S HN 0.412 nan 8.310 nan 0.000 0.568 39 P HA -0.026 nan 4.420 nan 0.000 0.220 39 P C 1.102 178.383 177.300 -0.031 0.000 1.148 39 P CA 1.235 64.312 63.100 -0.038 0.000 0.803 39 P CB -0.132 31.551 31.700 -0.028 0.000 0.782 40 S N -1.933 113.746 115.700 -0.036 0.000 2.710 40 S HA 0.075 4.551 4.470 0.009 0.000 0.224 40 S C 0.464 175.045 174.600 -0.032 0.000 0.948 40 S CA -0.365 57.817 58.200 -0.030 0.000 0.949 40 S CB -1.244 61.939 63.200 -0.029 0.000 0.778 40 S HN 0.040 nan 8.310 nan 0.000 0.498 41 N N 1.601 120.278 118.700 -0.038 0.000 2.740 41 N HA -0.112 4.634 4.740 0.009 0.000 0.248 41 N C -1.103 174.382 175.510 -0.043 0.000 1.062 41 N CA 0.924 53.951 53.050 -0.038 0.000 0.704 41 N CB -1.075 37.397 38.487 -0.025 0.000 0.968 41 N HN 0.566 nan 8.380 nan 0.000 0.547 42 Q N -0.236 119.531 119.800 -0.054 0.000 2.342 42 Q HA 0.401 4.746 4.340 0.009 0.000 0.267 42 Q C 0.057 176.014 176.000 -0.072 0.000 1.038 42 Q CA -0.312 55.459 55.803 -0.055 0.000 0.832 42 Q CB 1.449 30.157 28.738 -0.051 0.000 1.323 42 Q HN 0.040 nan 8.270 nan 0.000 0.448 43 T N 2.745 117.259 114.554 -0.067 0.000 2.779 43 T HA 0.242 4.598 4.350 0.009 0.000 0.296 43 T C -0.263 174.385 174.700 -0.086 0.000 0.938 43 T CA -0.091 61.961 62.100 -0.079 0.000 1.119 43 T CB 0.218 69.048 68.868 -0.064 0.000 0.891 43 T HN 0.266 nan 8.240 nan 0.000 0.526 44 E N 2.438 122.570 120.200 -0.114 0.000 2.210 44 E HA 0.272 4.628 4.350 0.009 0.000 0.266 44 E C -0.394 176.119 176.600 -0.146 0.000 0.883 44 E CA -0.898 55.428 56.400 -0.123 0.000 0.761 44 E CB 2.080 31.695 29.700 -0.141 0.000 1.156 44 E HN 0.385 nan 8.360 nan 0.000 0.412 45 K N 2.454 122.782 120.400 -0.120 0.000 2.368 45 K HA -0.005 4.320 4.320 0.009 0.000 0.282 45 K C 0.490 176.968 176.600 -0.203 0.000 1.035 45 K CA 0.150 56.368 56.287 -0.116 0.000 0.973 45 K CB 0.630 33.090 32.500 -0.066 0.000 0.957 45 K HN 0.471 nan 8.250 nan 0.000 0.474 46 Q N 1.526 121.155 119.800 -0.284 0.000 2.394 46 Q HA 0.206 4.552 4.340 0.009 0.000 0.218 46 Q C -0.179 175.651 176.000 -0.283 0.000 0.907 46 Q CA 0.408 55.881 55.803 -0.549 0.000 0.919 46 Q CB 1.048 29.105 28.738 -1.136 0.000 1.051 46 Q HN 0.646 nan 8.270 nan 0.000 0.538 47 A N -0.366 122.427 122.820 -0.044 0.000 2.586 47 A HA 0.769 5.095 4.320 0.009 0.000 0.291 47 A C -1.725 175.963 177.584 0.174 0.000 1.062 47 A CA -0.071 52.038 52.037 0.119 0.000 0.666 47 A CB 0.821 19.988 19.000 0.279 0.000 1.281 47 A HN 0.086 nan 8.150 nan 0.000 0.421 48 A N -0.036 122.885 122.820 0.168 0.000 2.469 48 A HA 0.923 5.248 4.320 0.009 0.000 0.299 48 A C -1.417 176.304 177.584 0.228 0.000 1.098 48 A CA -0.453 51.678 52.037 0.156 0.000 0.737 48 A CB 1.207 20.254 19.000 0.078 0.000 1.312 48 A HN 1.934 nan 8.150 nan 0.000 0.414 49 F N 1.417 121.393 119.950 0.044 0.000 2.557 49 F HA 0.646 5.177 4.527 0.006 0.000 0.316 49 F C -0.128 175.705 175.800 0.055 0.000 1.141 49 F CA 0.273 58.312 58.000 0.066 0.000 0.922 49 F CB 2.081 41.117 39.000 0.060 0.000 1.194 49 F HN 0.919 nan 8.300 nan 0.000 0.443 50 S N 4.134 119.573 115.700 -0.434 0.000 2.543 50 S HA 0.350 4.825 4.470 0.009 0.000 0.274 50 S C -1.073 173.327 174.600 -0.335 0.000 1.149 50 S CA -1.055 57.016 58.200 -0.216 0.000 0.866 50 S CB 1.559 64.714 63.200 -0.075 0.000 1.111 50 S HN 0.798 nan 8.310 nan 0.000 0.457 51 N N 0.921 119.542 118.700 -0.131 0.000 2.727 51 N HA -0.206 4.540 4.740 0.009 0.000 0.249 51 N C 1.093 176.518 175.510 -0.142 0.000 1.048 51 N CA 1.650 54.654 53.050 -0.077 0.000 0.714 51 N CB -1.629 36.816 38.487 -0.069 0.000 0.959 51 N HN 2.080 nan 8.380 nan 0.000 0.544 52 G N -1.609 107.051 108.800 -0.232 0.000 2.189 52 G HA2 -0.326 3.639 3.960 0.009 0.000 0.267 52 G HA3 -0.326 3.639 3.960 0.009 0.000 0.267 52 G C -0.080 174.583 174.900 -0.394 0.000 0.975 52 G CA 0.683 45.707 45.100 -0.127 0.000 0.644 52 G HN 0.554 nan 8.290 nan 0.000 0.537 53 L N 1.403 122.211 121.223 -0.691 0.000 2.313 53 L HA 0.815 5.161 4.340 0.009 0.000 0.283 53 L C 0.391 177.051 176.870 -0.350 0.000 1.013 53 L CA -0.465 54.160 54.840 -0.358 0.000 0.816 53 L CB 1.941 43.895 42.059 -0.174 0.000 1.236 53 L HN 0.186 nan 8.230 nan 0.000 0.419 54 S N 3.897 119.641 115.700 0.074 0.000 2.499 54 S HA 0.417 4.893 4.470 0.009 0.000 0.275 54 S C -0.505 174.187 174.600 0.154 0.000 1.257 54 S CA -0.310 58.066 58.200 0.293 0.000 1.050 54 S CB 0.165 63.604 63.200 0.400 0.000 0.937 54 S HN 0.726 nan 8.310 nan 0.000 0.490 55 Q N 5.183 125.068 119.800 0.143 0.000 2.363 55 Q HA 0.375 4.721 4.340 0.009 0.000 0.265 55 Q C -2.588 173.477 176.000 0.107 0.000 1.032 55 Q CA -1.927 53.932 55.803 0.092 0.000 0.746 55 Q CB 1.733 30.496 28.738 0.042 0.000 1.237 55 Q HN 0.440 nan 8.270 nan 0.000 0.475 56 P HA -0.016 nan 4.420 nan 0.000 0.275 56 P C 0.296 177.619 177.300 0.038 0.000 1.227 56 P CA -0.179 62.977 63.100 0.093 0.000 0.781 56 P CB 1.176 32.942 31.700 0.110 0.000 0.906 57 V N 2.703 122.613 119.914 -0.007 0.000 2.283 57 V HA -0.196 3.930 4.120 0.009 0.000 0.243 57 V C 1.793 177.874 176.094 -0.022 0.000 1.039 57 V CA 2.367 64.648 62.300 -0.031 0.000 1.016 57 V CB -0.927 30.848 31.823 -0.080 0.000 0.650 57 V HN 0.744 nan 8.190 nan 0.000 0.449 58 Q N -2.036 117.749 119.800 -0.026 0.000 1.985 58 Q HA 0.182 4.528 4.340 0.009 0.000 0.221 58 Q C -0.177 175.842 176.000 0.031 0.000 0.728 58 Q CA -0.051 55.749 55.803 -0.005 0.000 0.882 58 Q CB 0.573 29.297 28.738 -0.024 0.000 1.203 58 Q HN 0.447 nan 8.270 nan 0.000 0.441 59 D N 0.981 121.417 120.400 0.060 0.000 2.453 59 D HA 0.434 5.079 4.640 0.009 0.000 0.238 59 D C 0.178 176.608 176.300 0.217 0.000 1.088 59 D CA -0.210 53.886 54.000 0.160 0.000 0.854 59 D CB 1.783 42.757 40.800 0.289 0.000 1.076 59 D HN 0.265 nan 8.370 nan 0.000 0.533 60 A N 4.263 127.165 122.820 0.137 0.000 2.259 60 A HA -0.107 4.219 4.320 0.009 0.000 0.212 60 A C 1.904 179.559 177.584 0.118 0.000 1.178 60 A CA 0.709 52.822 52.037 0.127 0.000 0.734 60 A CB -0.168 18.882 19.000 0.084 0.000 0.774 60 A HN 0.569 nan 8.150 nan 0.000 0.481 61 R N -1.508 119.046 120.500 0.090 0.000 2.189 61 R HA 0.006 4.352 4.340 0.009 0.000 0.218 61 R C -0.547 175.667 176.300 -0.143 0.000 1.074 61 R CA 0.393 56.453 56.100 -0.068 0.000 0.991 61 R CB -0.121 30.057 30.300 -0.204 0.000 0.883 61 R HN 0.507 nan 8.270 nan 0.000 0.457 62 F N 2.237 122.187 119.950 -0.000 0.000 2.423 62 F HA 0.160 4.693 4.527 0.009 0.000 0.356 62 F C 0.292 176.253 175.800 0.269 0.000 1.170 62 F CA -0.164 57.833 58.000 -0.005 0.000 1.163 62 F CB 0.418 39.206 39.000 -0.354 0.000 1.318 62 F HN -0.166 nan 8.300 nan 0.000 0.569 63 Q N 3.635 123.736 119.800 0.501 0.000 2.245 63 Q HA 0.606 4.951 4.340 0.009 0.000 0.256 63 Q C -0.583 175.705 176.000 0.479 0.000 0.942 63 Q CA -0.683 55.373 55.803 0.422 0.000 0.896 63 Q CB 2.628 31.524 28.738 0.264 0.000 1.272 63 Q HN 0.544 nan 8.270 nan 0.000 0.442 64 I N 3.484 124.303 120.570 0.416 0.000 2.362 64 I HA 0.389 4.564 4.170 0.009 0.000 0.289 64 I C -0.643 175.603 176.117 0.215 0.000 0.994 64 I CA -0.540 60.933 61.300 0.287 0.000 1.158 64 I CB 1.038 39.228 38.000 0.316 0.000 1.315 64 I HN 0.432 nan 8.210 nan 0.000 0.451 65 I N 5.983 126.617 120.570 0.107 0.000 2.436 65 I HA 0.262 4.438 4.170 0.009 0.000 0.289 65 I C -0.098 175.920 176.117 -0.166 0.000 1.010 65 I CA -0.576 60.745 61.300 0.035 0.000 1.098 65 I CB 1.827 39.878 38.000 0.085 0.000 1.266 65 I HN 0.565 nan 8.210 nan 0.000 0.434 66 Q N 6.438 126.024 119.800 -0.356 0.000 2.288 66 Q HA 0.420 4.766 4.340 0.009 0.000 0.258 66 Q C -0.998 174.628 176.000 -0.625 0.000 0.957 66 Q CA -0.429 54.874 55.803 -0.833 0.000 0.919 66 Q CB 0.953 29.265 28.738 -0.711 0.000 1.185 66 Q HN 0.594 nan 8.270 nan 0.000 0.408 67 L N 5.606 126.368 121.223 -0.768 0.000 2.466 67 L HA 0.171 4.517 4.340 0.009 0.000 0.257 67 L C -1.509 175.048 176.870 -0.523 0.000 1.189 67 L CA -1.845 52.646 54.840 -0.582 0.000 0.813 67 L CB 0.096 41.785 42.059 -0.617 0.000 1.118 67 L HN 0.635 nan 8.230 nan 0.000 0.471 68 P HA -0.186 nan 4.420 nan 0.000 0.216 68 P C 0.775 177.856 177.300 -0.365 0.000 1.154 68 P CA 1.417 64.332 63.100 -0.308 0.000 0.865 68 P CB -0.084 31.485 31.700 -0.219 0.000 0.789 69 N N -0.797 117.640 118.700 -0.438 0.000 2.609 69 N HA -0.109 4.636 4.740 0.009 0.000 0.190 69 N C 0.643 175.775 175.510 -0.629 0.000 1.157 69 N CA 0.641 53.410 53.050 -0.469 0.000 0.918 69 N CB -0.719 37.442 38.487 -0.542 0.000 0.978 69 N HN 0.098 nan 8.380 nan 0.000 0.448 70 R N -1.774 118.257 120.500 -0.782 0.000 4.037 70 R HA -0.250 4.095 4.340 0.009 0.000 0.418 70 R C 0.774 176.329 176.300 -1.242 0.000 0.701 70 R CA 2.015 57.451 56.100 -1.107 0.000 1.660 70 R CB -2.232 27.310 30.300 -1.263 0.000 2.238 70 R HN 0.774 nan 8.270 nan 0.000 0.429 71 H N -0.069 118.603 119.070 -0.662 0.000 2.575 71 H HA 0.293 4.855 4.556 0.010 0.000 0.267 71 H C -0.311 174.951 175.328 -0.110 0.000 0.966 71 H CA -0.069 55.819 56.048 -0.267 0.000 1.165 71 H CB 0.469 30.211 29.762 -0.033 0.000 1.433 71 H HN 0.087 nan 8.280 nan 0.000 0.544 72 D N 0.987 121.030 120.400 -0.594 0.000 2.248 72 D HA 0.376 5.022 4.640 0.009 0.000 0.246 72 D C -0.813 175.161 176.300 -0.544 0.000 1.027 72 D CA -0.363 53.450 54.000 -0.311 0.000 0.853 72 D CB 1.760 42.349 40.800 -0.351 0.000 1.243 72 D HN 0.024 nan 8.370 nan 0.000 0.462 73 F N 0.412 120.224 119.950 -0.231 0.000 2.576 73 F HA 0.253 4.784 4.527 0.007 0.000 0.313 73 F C 0.340 176.058 175.800 -0.138 0.000 1.078 73 F CA -0.815 57.028 58.000 -0.261 0.000 0.921 73 F CB 1.479 40.316 39.000 -0.273 0.000 1.232 73 F HN 0.154 nan 8.300 nan 0.000 0.459 74 H N 3.546 122.605 119.070 -0.018 0.000 2.517 74 H HA 0.426 4.988 4.556 0.009 0.000 0.317 74 H C -0.459 174.800 175.328 -0.115 0.000 1.080 74 H CA -0.766 55.239 56.048 -0.070 0.000 1.301 74 H CB 1.229 30.944 29.762 -0.079 0.000 1.425 74 H HN 0.282 nan 8.280 nan 0.000 0.471 75 M N 2.969 122.474 119.600 -0.157 0.000 2.152 75 M HA 0.171 4.657 4.480 0.009 0.000 0.354 75 M C 0.389 176.449 176.300 -0.400 0.000 1.173 75 M CA -0.170 54.687 55.300 -0.740 0.000 1.110 75 M CB -0.658 30.974 32.600 -1.614 0.000 1.366 75 M HN 0.436 nan 8.290 nan 0.000 0.415 76 N N 3.978 122.709 118.700 0.052 0.000 2.426 76 N HA 0.389 5.135 4.740 0.009 0.000 0.257 76 N C -1.212 174.483 175.510 0.309 0.000 1.002 76 N CA -0.295 52.842 53.050 0.145 0.000 0.942 76 N CB 1.235 39.761 38.487 0.064 0.000 1.112 76 N HN 0.606 nan 8.380 nan 0.000 0.499 77 I N 5.136 125.818 120.570 0.187 0.000 2.297 77 I HA 0.183 4.359 4.170 0.009 0.000 0.291 77 I C 0.202 176.225 176.117 -0.157 0.000 1.033 77 I CA -0.526 60.694 61.300 -0.132 0.000 1.253 77 I CB 0.917 38.753 38.000 -0.274 0.000 1.396 77 I HN 0.348 nan 8.210 nan 0.000 0.476 78 L N 5.768 126.894 121.223 -0.162 0.000 2.395 78 L HA 0.209 4.555 4.340 0.009 0.000 0.269 78 L C 0.599 177.393 176.870 -0.126 0.000 1.133 78 L CA -0.241 54.535 54.840 -0.107 0.000 0.812 78 L CB 0.249 42.274 42.059 -0.057 0.000 1.125 78 L HN 0.606 nan 8.230 nan 0.000 0.452 79 D N 1.482 121.829 120.400 -0.088 0.000 2.802 79 D HA -0.161 4.485 4.640 0.009 0.000 0.229 79 D C 0.161 176.409 176.300 -0.086 0.000 1.203 79 D CA 0.827 54.784 54.000 -0.072 0.000 0.712 79 D CB -0.268 40.501 40.800 -0.052 0.000 0.973 79 D HN 0.750 nan 8.370 nan 0.000 0.407 80 T N -0.514 113.983 114.554 -0.095 0.000 2.903 80 T HA 0.407 4.763 4.350 0.009 0.000 0.314 80 T C 0.775 175.448 174.700 -0.045 0.000 1.078 80 T CA -0.143 61.904 62.100 -0.088 0.000 1.114 80 T CB 1.165 69.984 68.868 -0.081 0.000 0.987 80 T HN 0.598 nan 8.240 nan 0.000 0.548 81 R N 0.996 121.483 120.500 -0.020 0.000 2.837 81 R HA 0.600 4.945 4.340 0.009 0.000 0.271 81 R C 0.811 177.124 176.300 0.022 0.000 0.993 81 R CA -1.350 54.751 56.100 0.002 0.000 0.931 81 R CB 0.996 31.302 30.300 0.010 0.000 1.206 81 R HN 0.264 nan 8.270 nan 0.000 0.474 82 R N 1.408 121.922 120.500 0.023 0.000 2.134 82 R HA -0.201 4.145 4.340 0.009 0.000 0.248 82 R C 1.194 177.526 176.300 0.052 0.000 1.143 82 R CA 2.378 58.498 56.100 0.033 0.000 0.957 82 R CB -1.163 29.154 30.300 0.029 0.000 0.867 82 R HN 0.847 nan 8.270 nan 0.000 0.441 83 N N 1.062 119.795 118.700 0.054 0.000 2.567 83 N HA -0.087 4.658 4.740 0.009 0.000 0.195 83 N C 0.286 175.860 175.510 0.106 0.000 1.242 83 N CA 0.643 53.733 53.050 0.067 0.000 0.884 83 N CB -0.089 38.428 38.487 0.051 0.000 1.007 83 N HN 0.115 nan 8.380 nan 0.000 0.450 84 D N -0.272 120.208 120.400 0.133 0.000 2.333 84 D HA 0.023 4.669 4.640 0.009 0.000 0.208 84 D C -0.268 176.209 176.300 0.295 0.000 0.984 84 D CA 0.263 54.407 54.000 0.239 0.000 0.873 84 D CB 0.004 40.902 40.800 0.164 0.000 0.935 84 D HN 0.138 nan 8.370 nan 0.000 0.521 85 S N 0.407 116.215 115.700 0.180 0.000 2.544 85 S HA 0.427 4.903 4.470 0.009 0.000 0.290 85 S C 0.722 175.422 174.600 0.167 0.000 1.276 85 S CA 0.219 58.523 58.200 0.173 0.000 1.075 85 S CB 1.032 64.295 63.200 0.104 0.000 0.849 85 S HN 0.409 nan 8.310 nan 0.000 0.494 86 G N 2.139 111.066 108.800 0.211 0.000 2.336 86 G HA2 0.330 4.296 3.960 0.009 0.000 0.286 86 G HA3 0.330 4.296 3.960 0.009 0.000 0.286 86 G C -1.893 173.050 174.900 0.071 0.000 1.269 86 G CA -0.890 44.247 45.100 0.062 0.000 0.873 86 G HN 0.479 nan 8.290 nan 0.000 0.494 87 I N 0.917 121.414 120.570 -0.122 0.000 2.377 87 I HA 0.598 4.774 4.170 0.009 0.000 0.293 87 I C -0.826 175.155 176.117 -0.226 0.000 0.987 87 I CA -0.839 60.439 61.300 -0.036 0.000 1.185 87 I CB 0.677 38.672 38.000 -0.007 0.000 1.341 87 I HN 0.462 nan 8.210 nan 0.000 0.455 88 Y N 6.014 126.359 120.300 0.076 0.000 2.633 88 Y HA 0.799 5.355 4.550 0.009 0.000 0.339 88 Y C 0.133 176.075 175.900 0.071 0.000 1.045 88 Y CA -0.974 57.198 58.100 0.120 0.000 1.098 88 Y CB 2.072 40.714 38.460 0.303 0.000 1.296 88 Y HN 0.474 nan 8.280 nan 0.000 0.494 89 L N -0.445 120.797 121.223 0.031 0.000 2.838 89 L HA 0.915 5.260 4.340 0.009 0.000 0.266 89 L C -1.327 175.093 176.870 -0.750 0.000 1.040 89 L CA -1.051 53.498 54.840 -0.485 0.000 0.906 89 L CB 1.825 43.770 42.059 -0.189 0.000 1.501 89 L HN 0.797 nan 8.230 nan 0.000 0.407 90 c N -0.726 117.290 118.600 -0.974 0.000 2.595 90 c HA 1.071 5.646 4.570 0.009 0.000 0.338 90 c C 0.434 174.339 174.090 -0.307 0.000 1.219 90 c CA 0.145 56.108 56.329 -0.610 0.000 1.811 90 c CB 0.699 42.789 42.510 -0.700 0.000 2.313 90 c HN 1.272 nan 8.230 nan 0.000 0.499 91 G N -0.415 108.271 108.800 -0.190 0.000 2.660 91 G HA2 0.892 4.858 3.960 0.009 0.000 0.294 91 G HA3 0.892 4.858 3.960 0.009 0.000 0.294 91 G C -1.400 173.442 174.900 -0.097 0.000 1.369 91 G CA -0.208 44.821 45.100 -0.119 0.000 0.912 91 G HN 1.764 nan 8.290 nan 0.000 0.479 92 A N 0.646 123.426 122.820 -0.066 0.000 2.398 92 A HA 0.792 5.118 4.320 0.009 0.000 0.301 92 A C -0.901 176.666 177.584 -0.028 0.000 1.041 92 A CA -0.526 51.482 52.037 -0.047 0.000 0.711 92 A CB 1.068 20.051 19.000 -0.027 0.000 1.240 92 A HN 0.648 nan 8.150 nan 0.000 0.420 93 I N 1.906 122.464 120.570 -0.022 0.000 2.389 93 I HA 0.270 4.446 4.170 0.009 0.000 0.288 93 I C 0.058 176.163 176.117 -0.020 0.000 0.999 93 I CA -0.353 60.935 61.300 -0.019 0.000 1.129 93 I CB 2.160 40.150 38.000 -0.018 0.000 1.288 93 I HN 0.532 nan 8.210 nan 0.000 0.444 94 S N 7.214 122.900 115.700 -0.023 0.000 2.439 94 S HA 0.398 4.874 4.470 0.009 0.000 0.282 94 S C 0.358 174.937 174.600 -0.034 0.000 1.170 94 S CA -0.483 57.697 58.200 -0.033 0.000 1.054 94 S CB 0.468 63.651 63.200 -0.029 0.000 0.956 94 S HN 0.438 nan 8.310 nan 0.000 0.490 95 L N 3.385 124.582 121.223 -0.042 0.000 3.064 95 L HA 0.361 4.706 4.340 0.009 0.000 0.233 95 L C 1.219 178.063 176.870 -0.044 0.000 1.333 95 L CA -0.297 54.520 54.840 -0.038 0.000 1.140 95 L CB -1.108 40.930 42.059 -0.035 0.000 1.519 95 L HN 0.925 nan 8.230 nan 0.000 0.493 96 H N -1.140 117.903 119.070 -0.044 0.000 3.811 96 H HA 0.642 5.204 4.556 0.009 0.000 0.294 96 H C -0.926 174.382 175.328 -0.033 0.000 1.558 96 H CA 0.198 56.219 56.048 -0.045 0.000 1.457 96 H CB -1.002 28.726 29.762 -0.056 0.000 0.762 96 H HN -0.029 nan 8.280 nan 0.000 0.758 97 P HA -0.162 nan 4.420 nan 0.000 0.221 97 P C 0.690 177.979 177.300 -0.020 0.000 1.107 97 P CA 3.200 66.287 63.100 -0.022 0.000 0.986 97 P CB -0.205 31.483 31.700 -0.020 0.000 0.774 98 K N -2.380 118.009 120.400 -0.019 0.000 2.501 98 K HA 0.603 4.929 4.320 0.009 0.000 0.252 98 K C -0.816 175.773 176.600 -0.018 0.000 0.934 98 K CA -0.107 56.170 56.287 -0.017 0.000 0.797 98 K CB 2.070 34.562 32.500 -0.014 0.000 1.270 98 K HN 0.348 nan 8.250 nan 0.000 0.431 99 A N 2.289 125.098 122.820 -0.018 0.000 2.566 99 A HA 0.392 4.718 4.320 0.009 0.000 0.245 99 A C -0.352 177.222 177.584 -0.016 0.000 1.056 99 A CA 0.533 52.559 52.037 -0.018 0.000 0.757 99 A CB -0.264 18.726 19.000 -0.017 0.000 0.979 99 A HN 0.754 nan 8.150 nan 0.000 0.508 100 K N 3.152 123.542 120.400 -0.017 0.000 2.541 100 K HA 0.668 4.994 4.320 0.009 0.000 0.250 100 K C -0.954 175.637 176.600 -0.016 0.000 0.950 100 K CA -0.410 55.868 56.287 -0.015 0.000 0.805 100 K CB 1.027 33.520 32.500 -0.012 0.000 1.166 100 K HN 0.764 nan 8.250 nan 0.000 0.430 101 I N 1.620 122.180 120.570 -0.016 0.000 2.603 101 I HA 0.638 4.813 4.170 0.009 0.000 0.300 101 I C 0.135 176.240 176.117 -0.020 0.000 1.017 101 I CA -0.991 60.297 61.300 -0.019 0.000 1.098 101 I CB 2.189 40.176 38.000 -0.022 0.000 1.279 101 I HN 0.934 nan 8.210 nan 0.000 0.437 102 E N 3.923 124.108 120.200 -0.024 0.000 2.392 102 E HA 0.578 4.934 4.350 0.009 0.000 0.279 102 E C -1.778 174.797 176.600 -0.041 0.000 0.964 102 E CA -0.974 55.411 56.400 -0.026 0.000 0.777 102 E CB 2.338 32.028 29.700 -0.016 0.000 1.249 102 E HN 0.564 nan 8.360 nan 0.000 0.449 103 E N 0.835 121.008 120.200 -0.046 0.000 2.299 103 E HA 0.413 4.769 4.350 0.009 0.000 0.265 103 E C -0.778 175.781 176.600 -0.068 0.000 0.911 103 E CA -1.055 55.303 56.400 -0.071 0.000 0.789 103 E CB 2.132 31.792 29.700 -0.068 0.000 1.246 103 E HN 0.645 nan 8.360 nan 0.000 0.427 104 S N 0.904 116.540 115.700 -0.106 0.000 2.707 104 S HA 0.562 5.038 4.470 0.009 0.000 0.276 104 S C -2.442 172.129 174.600 -0.049 0.000 1.179 104 S CA -1.262 56.890 58.200 -0.080 0.000 0.992 104 S CB 0.823 63.957 63.200 -0.109 0.000 1.030 104 S HN 0.150 nan 8.310 nan 0.000 0.554 105 P HA 0.348 nan 4.420 nan 0.000 0.272 105 P C 0.208 177.552 177.300 0.073 0.000 1.240 105 P CA -0.179 62.941 63.100 0.034 0.000 0.791 105 P CB 0.052 31.783 31.700 0.052 0.000 0.978 106 G N -0.126 108.728 108.800 0.089 0.000 2.599 106 G HA2 0.541 4.507 3.960 0.009 0.000 0.264 106 G HA3 0.541 4.507 3.960 0.009 0.000 0.264 106 G C -1.064 173.966 174.900 0.216 0.000 1.200 106 G CA -0.180 45.001 45.100 0.135 0.000 0.896 106 G HN 0.624 nan 8.290 nan 0.000 0.536 107 A N -0.144 122.829 122.820 0.255 0.000 2.498 107 A HA 0.749 5.074 4.320 0.009 0.000 0.298 107 A C -0.645 177.079 177.584 0.234 0.000 1.075 107 A CA -0.630 51.546 52.037 0.231 0.000 0.714 107 A CB 1.859 20.910 19.000 0.085 0.000 1.299 107 A HN 0.679 nan 8.150 nan 0.000 0.407 108 E N 0.516 120.899 120.200 0.306 0.000 2.179 108 E HA 0.574 4.929 4.350 0.009 0.000 0.275 108 E C -1.821 174.932 176.600 0.254 0.000 0.945 108 E CA -0.625 55.949 56.400 0.290 0.000 0.792 108 E CB 1.504 31.398 29.700 0.324 0.000 1.125 108 E HN 0.575 nan 8.360 nan 0.000 0.397 109 L N 4.707 126.104 121.223 0.290 0.000 2.341 109 L HA 0.486 4.831 4.340 0.009 0.000 0.278 109 L C -1.726 175.160 176.870 0.026 0.000 1.005 109 L CA -0.699 54.252 54.840 0.185 0.000 0.818 109 L CB 1.862 44.164 42.059 0.405 0.000 1.259 109 L HN 0.349 nan 8.230 nan 0.000 0.418 110 V N 5.719 125.526 119.914 -0.179 0.000 2.407 110 V HA 0.479 4.604 4.120 0.009 0.000 0.291 110 V C -0.581 175.459 176.094 -0.090 0.000 1.018 110 V CA -0.678 61.565 62.300 -0.095 0.000 0.842 110 V CB 1.810 33.569 31.823 -0.106 0.000 0.996 110 V HN 0.519 nan 8.190 nan 0.000 0.426 111 V N 4.877 124.783 119.914 -0.014 0.000 2.347 111 V HA 0.467 4.592 4.120 0.009 0.000 0.280 111 V C 0.715 176.809 176.094 -0.000 0.000 1.021 111 V CA -0.267 62.021 62.300 -0.020 0.000 0.847 111 V CB 1.596 33.420 31.823 0.002 0.000 0.990 111 V HN 1.028 nan 8.190 nan 0.000 0.444 112 T N 1.813 116.363 114.554 -0.008 0.000 2.852 112 T HA 0.561 4.917 4.350 0.009 0.000 0.281 112 T C 0.081 174.784 174.700 0.006 0.000 0.993 112 T CA -0.831 61.275 62.100 0.011 0.000 0.933 112 T CB 0.862 69.741 68.868 0.019 0.000 1.187 112 T HN 0.529 nan 8.240 nan 0.000 0.559 113 E N 0.383 120.590 120.200 0.011 0.000 2.458 113 E HA 0.163 4.518 4.350 0.009 0.000 0.264 113 E C 0.262 176.862 176.600 -0.000 0.000 1.097 113 E CA 0.139 56.543 56.400 0.007 0.000 0.973 113 E CB 0.200 29.906 29.700 0.010 0.000 0.963 113 E HN 0.375 nan 8.360 nan 0.000 0.451 114 R N 1.314 121.813 120.500 -0.002 0.000 2.590 114 R HA 0.134 4.479 4.340 0.009 0.000 0.274 114 R C 0.092 176.388 176.300 -0.006 0.000 1.061 114 R CA -0.233 55.863 56.100 -0.007 0.000 1.081 114 R CB 0.225 30.520 30.300 -0.007 0.000 0.984 114 R HN 0.459 nan 8.270 nan 0.000 0.448 115 I N 3.902 124.466 120.570 -0.010 0.000 2.648 115 I HA -0.056 4.119 4.170 0.009 0.000 0.284 115 I C 0.707 176.820 176.117 -0.006 0.000 1.153 115 I CA 0.330 61.625 61.300 -0.008 0.000 1.426 115 I CB 0.272 38.264 38.000 -0.012 0.000 1.381 115 I HN 0.314 nan 8.210 nan 0.000 0.571 116 L N 0.000 121.221 121.223 -0.003 0.000 2.949 116 L HA 0.000 4.346 4.340 0.009 0.000 0.249 116 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 116 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502