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 2brs_1_A DATA FIRST_RESID 3 DATA SEQUENCE RYLLVRSLQT FSQAWFTcRR CYRGNLVSIH NFNINYRIQC SVSALNQGQV DATA SEQUENCE WIGGRITGSG RCRRFQWVDG SRWNFAYWAA HQPWSRGGHc VALCTRGGYW DATA SEQUENCE RRAHcLRRLP FIcSY 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.147 176.300 -0.255 0.000 0.893 3 R CA 0.000 55.849 56.100 -0.418 0.000 0.921 3 R CB 0.000 29.741 30.300 -0.933 0.000 0.687 4 Y N 1.354 121.593 120.300 -0.101 0.000 2.576 4 Y HA 0.884 5.434 4.550 0.001 0.000 0.346 4 Y C -1.234 174.676 175.900 0.017 0.000 1.018 4 Y CA -1.530 56.557 58.100 -0.021 0.000 1.050 4 Y CB 1.485 39.898 38.460 -0.079 0.000 1.280 4 Y HN 0.448 nan 8.280 nan 0.000 0.474 5 L N 1.183 122.460 121.223 0.091 0.000 2.424 5 L HA 0.781 5.122 4.340 0.001 0.000 0.258 5 L C -1.858 174.953 176.870 -0.098 0.000 0.995 5 L CA -1.278 53.505 54.840 -0.095 0.000 0.821 5 L CB 1.740 43.631 42.059 -0.280 0.000 1.383 5 L HN 0.817 nan 8.230 nan 0.000 0.410 6 L N 1.996 123.141 121.223 -0.129 0.000 2.289 6 L HA 0.804 5.145 4.340 0.001 0.000 0.285 6 L C -0.951 175.737 176.870 -0.302 0.000 1.049 6 L CA -0.213 54.521 54.840 -0.176 0.000 0.804 6 L CB 1.706 43.710 42.059 -0.092 0.000 1.195 6 L HN 0.524 nan 8.230 nan 0.000 0.428 7 V N 6.697 126.308 119.914 -0.504 0.000 2.334 7 V HA 0.396 4.516 4.120 0.001 0.000 0.281 7 V C 1.105 176.930 176.094 -0.449 0.000 1.016 7 V CA -0.462 61.498 62.300 -0.566 0.000 0.832 7 V CB 0.939 32.113 31.823 -1.081 0.000 0.999 7 V HN 0.803 nan 8.190 nan 0.000 0.439 8 R N 1.709 122.088 120.500 -0.201 0.000 2.189 8 R HA -0.008 4.332 4.340 0.001 0.000 0.218 8 R C 1.372 177.659 176.300 -0.022 0.000 1.074 8 R CA 0.487 56.529 56.100 -0.097 0.000 0.991 8 R CB 0.046 30.316 30.300 -0.050 0.000 0.883 8 R HN 0.649 nan 8.270 nan 0.000 0.457 9 S N 0.805 116.512 115.700 0.011 0.000 2.552 9 S HA 0.021 4.491 4.470 0.001 0.000 0.289 9 S C 0.173 174.923 174.600 0.249 0.000 1.304 9 S CA -0.354 57.928 58.200 0.136 0.000 1.063 9 S CB 0.321 63.641 63.200 0.199 0.000 0.848 9 S HN 0.156 nan 8.310 nan 0.000 0.499 10 L N 5.455 126.802 121.223 0.206 0.000 2.278 10 L HA 0.382 4.722 4.340 0.001 0.000 0.287 10 L C 0.417 177.446 176.870 0.264 0.000 1.072 10 L CA -0.107 54.868 54.840 0.224 0.000 0.819 10 L CB 0.435 42.577 42.059 0.138 0.000 1.176 10 L HN 0.733 nan 8.230 nan 0.000 0.435 11 Q N 1.225 121.234 119.800 0.348 0.000 2.416 11 Q HA 0.365 4.706 4.340 0.001 0.000 0.281 11 Q C -0.345 175.873 176.000 0.362 0.000 1.067 11 Q CA -0.857 55.108 55.803 0.271 0.000 0.809 11 Q CB 2.708 31.545 28.738 0.164 0.000 1.418 11 Q HN 0.693 nan 8.270 nan 0.000 0.411 12 T N -1.930 112.770 114.554 0.243 0.000 2.748 12 T HA 0.107 4.457 4.350 0.001 0.000 0.304 12 T C 0.740 175.420 174.700 -0.033 0.000 1.041 12 T CA -0.300 61.956 62.100 0.262 0.000 1.033 12 T CB 0.317 69.264 68.868 0.132 0.000 0.995 12 T HN 0.549 nan 8.240 nan 0.000 0.536 13 F N 0.902 120.539 119.950 -0.523 0.000 2.069 13 F HA -0.098 4.429 4.527 0.001 0.000 0.298 13 F C 2.941 178.503 175.800 -0.396 0.000 1.113 13 F CA 2.293 59.725 58.000 -0.946 0.000 1.214 13 F CB -0.787 37.583 39.000 -1.051 0.000 0.978 13 F HN 0.670 nan 8.300 nan 0.000 0.474 14 S N -0.441 115.244 115.700 -0.025 0.000 2.383 14 S HA -0.252 4.218 4.470 0.001 0.000 0.229 14 S C 1.956 176.590 174.600 0.056 0.000 1.030 14 S CA 1.723 59.931 58.200 0.015 0.000 1.002 14 S CB -0.400 62.802 63.200 0.003 0.000 0.829 14 S HN 0.637 nan 8.310 nan 0.000 0.467 15 Q N 0.258 120.044 119.800 -0.023 0.000 2.046 15 Q HA 0.008 4.348 4.340 0.001 0.000 0.200 15 Q C 2.617 178.577 176.000 -0.066 0.000 0.975 15 Q CA 1.418 57.221 55.803 0.000 0.000 0.836 15 Q CB -0.420 28.314 28.738 -0.006 0.000 0.896 15 Q HN 0.692 nan 8.270 nan 0.000 0.428 16 A N 0.545 123.141 122.820 -0.374 0.000 1.902 16 A HA -0.218 4.102 4.320 0.001 0.000 0.217 16 A C 1.744 179.077 177.584 -0.418 0.000 1.181 16 A CA 1.373 52.894 52.037 -0.861 0.000 0.623 16 A CB -1.166 17.020 19.000 -1.358 0.000 0.818 16 A HN 0.663 nan 8.150 nan 0.000 0.443 17 W N -0.148 120.852 121.300 -0.499 0.000 2.302 17 W HA -0.290 4.370 4.660 0.000 0.000 0.320 17 W C 1.878 178.340 176.519 -0.095 0.000 1.241 17 W CA 2.316 59.471 57.345 -0.316 0.000 1.264 17 W CB -0.649 28.641 29.460 -0.283 0.000 1.154 17 W HN 0.349 nan 8.180 nan 0.000 0.483 18 F N 1.184 121.132 119.950 -0.002 0.000 2.075 18 F HA -0.215 4.312 4.527 0.001 0.000 0.297 18 F C 2.498 178.185 175.800 -0.187 0.000 1.113 18 F CA 2.872 60.781 58.000 -0.152 0.000 1.218 18 F CB -0.969 38.093 39.000 0.103 0.000 0.984 18 F HN -0.242 nan 8.300 nan 0.000 0.472 19 T N -0.236 114.397 114.554 0.131 0.000 2.684 19 T HA -0.261 4.089 4.350 0.001 0.000 0.267 19 T C 2.140 176.883 174.700 0.072 0.000 1.036 19 T CA 1.682 63.861 62.100 0.131 0.000 1.148 19 T CB -1.068 67.987 68.868 0.311 0.000 0.863 19 T HN 0.432 nan 8.240 nan 0.000 0.436 20 c N 1.160 119.813 118.600 0.088 0.000 2.413 20 c HA -0.030 4.541 4.570 0.001 0.000 0.277 20 c C 2.903 176.964 174.090 -0.049 0.000 1.265 20 c CA 0.486 56.910 56.329 0.160 0.000 1.752 20 c CB -0.989 41.559 42.510 0.064 0.000 1.998 20 c HN 0.535 nan 8.230 nan 0.000 0.489 21 R N 0.180 120.475 120.500 -0.342 0.000 2.062 21 R HA -0.036 4.305 4.340 0.001 0.000 0.229 21 R C 2.456 178.522 176.300 -0.390 0.000 1.128 21 R CA 0.954 56.798 56.100 -0.427 0.000 0.960 21 R CB -0.231 29.638 30.300 -0.719 0.000 0.855 21 R HN 0.457 nan 8.270 nan 0.000 0.432 22 R N 0.082 120.262 120.500 -0.532 0.000 2.075 22 R HA 0.026 4.367 4.340 0.001 0.000 0.226 22 R C 2.230 178.332 176.300 -0.329 0.000 1.114 22 R CA 0.908 56.736 56.100 -0.453 0.000 0.972 22 R CB -0.870 29.054 30.300 -0.626 0.000 0.869 22 R HN 0.265 nan 8.270 nan 0.000 0.437 23 C N -0.623 118.454 119.300 -0.373 0.000 2.485 23 C HA 0.068 4.528 4.460 0.001 0.000 0.278 23 C C 1.571 176.091 174.990 -0.783 0.000 1.356 23 C CA 0.172 58.829 59.018 -0.603 0.000 1.747 23 C CB -0.667 26.575 27.740 -0.829 0.000 2.001 23 C HN 0.427 nan 8.230 nan 0.000 0.501 24 Y N -1.385 118.842 120.300 -0.121 0.000 2.527 24 Y HA 0.320 4.870 4.550 0.001 0.000 0.247 24 Y C 1.207 177.052 175.900 -0.093 0.000 1.138 24 Y CA -0.411 57.611 58.100 -0.131 0.000 1.228 24 Y CB -0.186 38.199 38.460 -0.124 0.000 1.252 24 Y HN 0.010 nan 8.280 nan 0.000 0.531 25 R N 0.833 121.321 120.500 -0.020 0.000 3.525 25 R HA -0.167 4.173 4.340 0.001 0.000 0.276 25 R C 0.291 176.603 176.300 0.020 0.000 1.116 25 R CA 0.637 56.718 56.100 -0.031 0.000 0.745 25 R CB -1.295 28.998 30.300 -0.012 0.000 1.185 25 R HN 0.652 nan 8.270 nan 0.000 0.454 26 G N -0.937 107.880 108.800 0.028 0.000 3.195 26 G HA2 0.583 4.543 3.960 0.001 0.000 0.217 26 G HA3 0.583 4.543 3.960 0.001 0.000 0.217 26 G C -1.034 173.842 174.900 -0.040 0.000 1.166 26 G CA -0.486 44.639 45.100 0.042 0.000 0.812 26 G HN 0.218 nan 8.290 nan 0.000 0.617 27 N N -1.785 116.910 118.700 -0.008 0.000 2.610 27 N HA 0.443 5.183 4.740 0.001 0.000 0.264 27 N C -0.926 174.596 175.510 0.020 0.000 1.348 27 N CA -0.777 52.249 53.050 -0.040 0.000 0.819 27 N CB 2.515 41.008 38.487 0.009 0.000 1.521 27 N HN 0.317 nan 8.380 nan 0.000 0.497 28 L N 1.472 122.711 121.223 0.028 0.000 2.540 28 L HA 0.073 4.413 4.340 0.001 0.000 0.276 28 L C 0.472 177.383 176.870 0.068 0.000 1.212 28 L CA -0.001 54.884 54.840 0.075 0.000 0.893 28 L CB 0.330 42.412 42.059 0.038 0.000 1.138 28 L HN 0.341 nan 8.230 nan 0.000 0.491 29 V N 4.066 123.994 119.914 0.023 0.000 3.032 29 V HA 0.057 4.178 4.120 0.001 0.000 0.307 29 V C 0.538 176.456 176.094 -0.293 0.000 1.097 29 V CA 0.196 62.431 62.300 -0.108 0.000 1.191 29 V CB 1.553 33.294 31.823 -0.138 0.000 0.964 29 V HN 0.955 nan 8.190 nan 0.000 0.494 30 S N 6.502 121.826 115.700 -0.626 0.000 2.536 30 S HA 0.746 5.216 4.470 0.001 0.000 0.298 30 S C -0.911 172.913 174.600 -1.292 0.000 1.083 30 S CA -0.845 56.358 58.200 -1.660 0.000 0.995 30 S CB 1.620 63.773 63.200 -1.745 0.000 1.058 30 S HN 0.575 nan 8.310 nan 0.000 0.488 31 I N 2.793 122.545 120.570 -1.364 0.000 2.406 31 I HA 0.388 4.558 4.170 0.001 0.000 0.290 31 I C 0.247 176.009 176.117 -0.592 0.000 0.999 31 I CA -0.725 60.209 61.300 -0.610 0.000 1.124 31 I CB 1.602 39.591 38.000 -0.018 0.000 1.289 31 I HN 0.820 nan 8.210 nan 0.000 0.441 32 H N 4.104 123.041 119.070 -0.222 0.000 2.893 32 H HA 0.275 4.832 4.556 0.001 0.000 0.270 32 H C -0.712 174.342 175.328 -0.457 0.000 1.095 32 H CA -0.174 55.774 56.048 -0.167 0.000 1.186 32 H CB 0.447 30.135 29.762 -0.124 0.000 1.562 32 H HN 0.730 nan 8.280 nan 0.000 0.536 33 N N -1.687 116.499 118.700 -0.856 0.000 3.127 33 N HA -0.039 4.701 4.740 0.001 0.000 0.239 33 N C -0.225 174.676 175.510 -1.014 0.000 1.407 33 N CA -0.755 51.669 53.050 -1.043 0.000 0.891 33 N CB 0.151 38.425 38.487 -0.355 0.000 1.447 33 N HN -0.220 nan 8.380 nan 0.000 0.507 34 F N 0.937 120.431 119.950 -0.760 0.000 2.171 34 F HA -0.058 4.470 4.527 0.001 0.000 0.300 34 F C 2.056 177.720 175.800 -0.226 0.000 1.090 34 F CA 1.977 59.761 58.000 -0.360 0.000 1.293 34 F CB -0.156 38.740 39.000 -0.173 0.000 1.013 34 F HN 0.801 nan 8.300 nan 0.000 0.486 35 N N 0.523 119.190 118.700 -0.055 0.000 2.036 35 N HA -0.235 4.505 4.740 0.001 0.000 0.195 35 N C 1.886 177.341 175.510 -0.092 0.000 1.037 35 N CA 1.941 54.970 53.050 -0.034 0.000 0.855 35 N CB -0.140 38.331 38.487 -0.027 0.000 1.033 35 N HN 0.197 nan 8.380 nan 0.000 0.423 36 I N 1.411 121.879 120.570 -0.169 0.000 2.315 36 I HA -0.161 4.009 4.170 0.001 0.000 0.248 36 I C 2.169 178.136 176.117 -0.249 0.000 1.117 36 I CA 1.011 62.202 61.300 -0.183 0.000 1.404 36 I CB -1.789 36.093 38.000 -0.197 0.000 1.071 36 I HN 0.304 nan 8.210 nan 0.000 0.419 37 N N 0.524 119.048 118.700 -0.293 0.000 2.149 37 N HA -0.279 4.461 4.740 0.001 0.000 0.188 37 N C 2.021 177.346 175.510 -0.309 0.000 1.019 37 N CA 1.307 54.208 53.050 -0.250 0.000 0.857 37 N CB -0.285 38.068 38.487 -0.224 0.000 0.997 37 N HN 0.296 nan 8.380 nan 0.000 0.426 38 Y N 0.962 120.952 120.300 -0.517 0.000 2.220 38 Y HA 0.041 4.591 4.550 0.001 0.000 0.291 38 Y C 2.093 177.856 175.900 -0.228 0.000 1.129 38 Y CA 1.371 59.216 58.100 -0.425 0.000 1.161 38 Y CB -0.106 38.102 38.460 -0.420 0.000 0.997 38 Y HN 0.002 nan 8.280 nan 0.000 0.522 39 R N -0.102 120.277 120.500 -0.202 0.000 2.081 39 R HA -0.132 4.208 4.340 0.001 0.000 0.235 39 R C 2.264 178.433 176.300 -0.218 0.000 1.131 39 R CA 1.909 57.906 56.100 -0.171 0.000 0.960 39 R CB -0.421 29.875 30.300 -0.007 0.000 0.856 39 R HN 0.390 nan 8.270 nan 0.000 0.436 40 I N 0.681 121.042 120.570 -0.348 0.000 2.252 40 I HA -0.295 3.875 4.170 0.001 0.000 0.245 40 I C 2.803 178.757 176.117 -0.273 0.000 1.102 40 I CA 1.201 62.232 61.300 -0.450 0.000 1.385 40 I CB -0.327 37.347 38.000 -0.544 0.000 1.064 40 I HN 0.311 nan 8.210 nan 0.000 0.414 41 Q N 0.480 120.106 119.800 -0.289 0.000 2.030 41 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 41 Q C 2.574 178.418 176.000 -0.261 0.000 0.986 41 Q CA 2.500 58.151 55.803 -0.253 0.000 0.843 41 Q CB -0.120 28.436 28.738 -0.303 0.000 0.904 41 Q HN 0.563 nan 8.270 nan 0.000 0.420 42 C N 0.170 119.235 119.300 -0.391 0.000 2.413 42 C HA -0.102 4.358 4.460 0.001 0.000 0.276 42 C C 2.933 177.836 174.990 -0.145 0.000 1.248 42 C CA 1.076 59.914 59.018 -0.299 0.000 1.742 42 C CB -1.090 26.433 27.740 -0.362 0.000 2.017 42 C HN 0.554 nan 8.230 nan 0.000 0.481 43 S N 0.679 116.320 115.700 -0.098 0.000 2.419 43 S HA -0.124 4.346 4.470 0.001 0.000 0.235 43 S C 1.643 176.225 174.600 -0.030 0.000 1.019 43 S CA 1.722 59.912 58.200 -0.017 0.000 0.982 43 S CB -0.268 62.998 63.200 0.111 0.000 0.789 43 S HN 0.726 nan 8.310 nan 0.000 0.490 44 V N -0.176 119.705 119.914 -0.055 0.000 3.528 44 V HA 0.238 4.358 4.120 0.001 0.000 0.294 44 V C 1.741 177.812 176.094 -0.038 0.000 1.404 44 V CA 0.557 62.832 62.300 -0.042 0.000 1.065 44 V CB -0.287 31.511 31.823 -0.042 0.000 0.904 44 V HN 0.438 nan 8.190 nan 0.000 0.435 45 S N 1.651 117.320 115.700 -0.051 0.000 2.441 45 S HA -0.120 4.350 4.470 0.001 0.000 0.242 45 S C 1.814 176.405 174.600 -0.015 0.000 1.018 45 S CA 1.758 59.937 58.200 -0.036 0.000 0.988 45 S CB -0.466 62.704 63.200 -0.050 0.000 0.778 45 S HN 1.171 nan 8.310 nan 0.000 0.498 46 A N 0.963 123.773 122.820 -0.017 0.000 2.115 46 A HA 0.484 4.805 4.320 0.001 0.000 0.211 46 A C 1.011 178.591 177.584 -0.005 0.000 1.169 46 A CA -0.344 51.688 52.037 -0.008 0.000 0.787 46 A CB -0.350 18.643 19.000 -0.011 0.000 0.858 46 A HN 0.497 nan 8.150 nan 0.000 0.474 47 L N 0.289 121.507 121.223 -0.010 0.000 2.535 47 L HA -0.139 4.201 4.340 0.001 0.000 0.301 47 L C 1.624 178.495 176.870 0.000 0.000 1.275 47 L CA 0.017 54.852 54.840 -0.008 0.000 0.843 47 L CB 0.031 42.083 42.059 -0.012 0.000 1.094 47 L HN 0.418 nan 8.230 nan 0.000 0.532 48 N N -0.278 118.424 118.700 0.002 0.000 2.415 48 N HA -0.034 4.706 4.740 0.001 0.000 0.176 48 N C 0.272 175.787 175.510 0.008 0.000 1.042 48 N CA 0.238 53.292 53.050 0.007 0.000 0.902 48 N CB 0.370 38.862 38.487 0.008 0.000 0.986 48 N HN 0.533 nan 8.380 nan 0.000 0.447 49 Q N -1.140 118.662 119.800 0.003 0.000 2.368 49 Q HA 0.324 4.664 4.340 0.001 0.000 0.237 49 Q C 1.193 177.195 176.000 0.003 0.000 0.987 49 Q CA 0.037 55.840 55.803 -0.001 0.000 0.896 49 Q CB 0.629 29.359 28.738 -0.012 0.000 1.241 49 Q HN 0.151 nan 8.270 nan 0.000 0.485 50 G N 0.337 109.140 108.800 0.005 0.000 2.777 50 G HA2 0.038 3.998 3.960 0.001 0.000 0.211 50 G HA3 0.038 3.998 3.960 0.001 0.000 0.211 50 G C -0.273 174.640 174.900 0.021 0.000 1.149 50 G CA 0.227 45.341 45.100 0.023 0.000 0.785 50 G HN 0.540 nan 8.290 nan 0.000 0.536 51 Q N -1.186 118.603 119.800 -0.019 0.000 2.633 51 Q HA 0.544 4.884 4.340 0.001 0.000 0.289 51 Q C -1.561 174.385 176.000 -0.090 0.000 0.940 51 Q CA -1.129 54.653 55.803 -0.035 0.000 0.785 51 Q CB 1.957 30.671 28.738 -0.040 0.000 1.467 51 Q HN 0.263 nan 8.270 nan 0.000 0.401 52 V N -2.901 116.978 119.914 -0.058 0.000 2.876 52 V HA 0.670 4.790 4.120 0.001 0.000 0.312 52 V C -1.151 174.991 176.094 0.080 0.000 1.085 52 V CA -0.926 61.363 62.300 -0.019 0.000 0.945 52 V CB 1.445 33.291 31.823 0.037 0.000 1.017 52 V HN 0.873 nan 8.190 nan 0.000 0.428 53 W N 3.498 124.916 121.300 0.197 0.000 2.216 53 W HA 0.664 5.325 4.660 0.001 0.000 0.326 53 W C 0.335 176.950 176.519 0.159 0.000 1.319 53 W CA -0.457 57.009 57.345 0.203 0.000 1.213 53 W CB 1.055 30.629 29.460 0.190 0.000 1.171 53 W HN 0.800 nan 8.180 nan 0.000 0.557 54 I N -0.466 120.382 120.570 0.464 0.000 3.108 54 I HA 0.698 4.868 4.170 0.001 0.000 0.312 54 I C 1.043 177.401 176.117 0.403 0.000 1.095 54 I CA -1.297 60.167 61.300 0.274 0.000 1.000 54 I CB 1.536 39.572 38.000 0.059 0.000 1.229 54 I HN 0.534 nan 8.210 nan 0.000 0.454 55 G N 1.470 110.520 108.800 0.416 0.000 3.135 55 G HA2 0.289 4.249 3.960 0.001 0.000 0.208 55 G HA3 0.289 4.249 3.960 0.001 0.000 0.208 55 G C 0.468 175.838 174.900 0.783 0.000 1.212 55 G CA 0.169 45.616 45.100 0.579 0.000 0.928 55 G HN 0.940 nan 8.290 nan 0.000 0.500 56 G N -0.397 108.747 108.800 0.573 0.000 2.377 56 G HA2 0.587 4.548 3.960 0.001 0.000 0.299 56 G HA3 0.587 4.548 3.960 0.001 0.000 0.299 56 G C -0.554 174.366 174.900 0.033 0.000 1.150 56 G CA -0.797 44.438 45.100 0.224 0.000 0.847 56 G HN 0.398 nan 8.290 nan 0.000 0.501 57 R N 1.399 121.795 120.500 -0.173 0.000 2.626 57 R HA 0.456 4.797 4.340 0.001 0.000 0.274 57 R C -1.230 174.746 176.300 -0.541 0.000 1.031 57 R CA -0.786 55.074 56.100 -0.399 0.000 0.898 57 R CB 1.565 31.623 30.300 -0.403 0.000 1.222 57 R HN 0.439 nan 8.270 nan 0.000 0.455 58 I N 3.945 124.123 120.570 -0.652 0.000 2.307 58 I HA 0.283 4.454 4.170 0.001 0.000 0.289 58 I C 0.221 175.939 176.117 -0.665 0.000 1.021 58 I CA -0.418 60.375 61.300 -0.845 0.000 1.224 58 I CB 1.664 39.057 38.000 -1.013 0.000 1.376 58 I HN 0.704 nan 8.210 nan 0.000 0.470 59 T N 2.189 116.448 114.554 -0.493 0.000 2.940 59 T HA 0.935 5.286 4.350 0.001 0.000 0.288 59 T C 0.035 174.553 174.700 -0.303 0.000 1.045 59 T CA -0.406 61.463 62.100 -0.385 0.000 1.018 59 T CB 2.116 70.833 68.868 -0.253 0.000 1.151 59 T HN 1.063 nan 8.240 nan 0.000 0.529 60 G N 0.525 109.176 108.800 -0.249 0.000 2.497 60 G HA2 0.387 4.347 3.960 0.001 0.000 0.686 60 G HA3 0.387 4.347 3.960 0.001 0.000 0.686 60 G C -0.543 174.255 174.900 -0.169 0.000 1.288 60 G CA -0.388 44.609 45.100 -0.172 0.000 0.899 60 G HN 1.874 nan 8.290 nan 0.000 0.608 61 S N -0.388 115.247 115.700 -0.109 0.000 2.568 61 S HA 1.062 5.533 4.470 0.001 0.000 0.293 61 S C 0.863 175.426 174.600 -0.060 0.000 1.089 61 S CA 0.530 58.679 58.200 -0.084 0.000 0.945 61 S CB 1.768 64.928 63.200 -0.065 0.000 1.077 61 S HN 3.030 nan 8.310 nan 0.000 0.485 62 G N 2.059 110.831 108.800 -0.047 0.000 2.512 62 G HA2 -0.224 3.736 3.960 0.001 0.000 0.240 62 G HA3 -0.224 3.736 3.960 0.001 0.000 0.240 62 G C 0.277 175.159 174.900 -0.031 0.000 1.246 62 G CA 0.073 45.154 45.100 -0.033 0.000 0.919 62 G HN 0.795 nan 8.290 nan 0.000 0.577 63 R N -1.015 119.472 120.500 -0.022 0.000 2.140 63 R HA 0.223 4.563 4.340 0.001 0.000 0.213 63 R C 1.452 177.744 176.300 -0.014 0.000 1.059 63 R CA 0.972 57.064 56.100 -0.015 0.000 1.000 63 R CB -0.095 30.200 30.300 -0.009 0.000 0.910 63 R HN 0.539 nan 8.270 nan 0.000 0.455 64 C N 2.650 121.939 119.300 -0.018 0.000 2.281 64 C HA 0.407 4.867 4.460 0.001 0.000 0.336 64 C C 0.107 175.082 174.990 -0.026 0.000 1.217 64 C CA -0.492 58.517 59.018 -0.015 0.000 1.730 64 C CB -0.826 26.907 27.740 -0.012 0.000 2.338 64 C HN 0.372 nan 8.230 nan 0.000 0.521 65 R N 3.353 123.843 120.500 -0.017 0.000 3.045 65 R HA 0.782 5.122 4.340 0.001 0.000 0.245 65 R C -0.999 175.306 176.300 0.009 0.000 1.333 65 R CA -0.892 55.185 56.100 -0.039 0.000 1.036 65 R CB 1.473 31.721 30.300 -0.086 0.000 1.340 65 R HN 0.781 nan 8.270 nan 0.000 0.488 66 R N -0.125 120.370 120.500 -0.009 0.000 2.680 66 R HA 0.441 4.781 4.340 0.001 0.000 0.269 66 R C -1.596 174.719 176.300 0.026 0.000 1.026 66 R CA -0.793 55.345 56.100 0.064 0.000 0.889 66 R CB 0.928 31.233 30.300 0.009 0.000 1.241 66 R HN 0.202 nan 8.270 nan 0.000 0.463 67 F N 1.552 121.253 119.950 -0.415 0.000 2.388 67 F HA 0.427 4.955 4.527 0.001 0.000 0.358 67 F C 0.130 175.565 175.800 -0.608 0.000 1.122 67 F CA -0.455 57.089 58.000 -0.761 0.000 1.056 67 F CB 1.830 40.007 39.000 -1.371 0.000 1.155 67 F HN 0.390 nan 8.300 nan 0.000 0.461 68 Q N 1.876 121.498 119.800 -0.296 0.000 2.458 68 Q HA 0.477 4.817 4.340 0.001 0.000 0.282 68 Q C -1.576 174.499 176.000 0.126 0.000 1.106 68 Q CA -0.978 54.833 55.803 0.015 0.000 0.814 68 Q CB 2.623 31.398 28.738 0.062 0.000 1.425 68 Q HN 0.610 nan 8.270 nan 0.000 0.437 69 W N 0.664 122.223 121.300 0.431 0.000 2.478 69 W HA 0.303 4.964 4.660 0.001 0.000 0.318 69 W C 1.230 177.919 176.519 0.284 0.000 1.062 69 W CA -0.824 56.748 57.345 0.378 0.000 1.210 69 W CB 1.502 31.161 29.460 0.330 0.000 1.325 69 W HN 0.563 nan 8.180 nan 0.000 0.496 70 V N -0.431 119.826 119.914 0.570 0.000 3.078 70 V HA -0.213 3.907 4.120 0.001 0.000 0.265 70 V C 1.105 177.431 176.094 0.386 0.000 1.122 70 V CA 1.964 64.539 62.300 0.458 0.000 1.141 70 V CB -0.587 31.562 31.823 0.542 0.000 0.735 70 V HN 0.695 nan 8.190 nan 0.000 0.498 71 D N -0.085 120.527 120.400 0.353 0.000 2.342 71 D HA 0.252 4.893 4.640 0.001 0.000 0.221 71 D C 1.669 178.106 176.300 0.229 0.000 1.101 71 D CA 0.365 54.502 54.000 0.228 0.000 0.837 71 D CB 0.111 40.991 40.800 0.132 0.000 0.938 71 D HN 0.680 nan 8.370 nan 0.000 0.508 72 G N 0.631 109.608 108.800 0.296 0.000 2.257 72 G HA2 -0.366 3.594 3.960 0.001 0.000 0.267 72 G HA3 -0.366 3.594 3.960 0.001 0.000 0.267 72 G C 0.645 175.717 174.900 0.287 0.000 0.984 72 G CA 0.891 46.149 45.100 0.264 0.000 0.626 72 G HN 0.851 nan 8.290 nan 0.000 0.540 73 S N 0.298 116.181 115.700 0.306 0.000 2.598 73 S HA 0.514 4.984 4.470 0.001 0.000 0.256 73 S C 0.747 175.653 174.600 0.511 0.000 1.350 73 S CA 0.340 58.719 58.200 0.298 0.000 0.984 73 S CB 0.702 64.026 63.200 0.206 0.000 0.930 73 S HN 1.142 nan 8.310 nan 0.000 0.577 74 R N 0.137 120.908 120.500 0.452 0.000 2.500 74 R HA 0.226 4.566 4.340 0.001 0.000 0.275 74 R C -0.598 176.164 176.300 0.770 0.000 1.051 74 R CA -0.777 55.640 56.100 0.529 0.000 1.088 74 R CB 0.517 31.017 30.300 0.333 0.000 1.063 74 R HN 0.813 nan 8.270 nan 0.000 0.511 75 W N 5.194 126.788 121.300 0.491 0.000 2.365 75 W HA 0.070 4.730 4.660 0.000 0.000 0.371 75 W C -0.790 175.963 176.519 0.390 0.000 1.006 75 W CA -0.536 57.082 57.345 0.456 0.000 1.528 75 W CB 0.203 29.779 29.460 0.194 0.000 1.497 75 W HN 0.906 nan 8.180 nan 0.000 0.367 76 N N 3.747 122.679 118.700 0.387 0.000 2.170 76 N HA 0.126 4.867 4.740 0.001 0.000 0.222 76 N C -0.973 174.714 175.510 0.295 0.000 1.218 76 N CA -0.154 53.091 53.050 0.324 0.000 0.889 76 N CB -0.013 38.660 38.487 0.310 0.000 1.083 76 N HN 0.110 nan 8.380 nan 0.000 0.520 77 F N 0.405 120.349 119.950 -0.010 0.000 2.665 77 F HA 0.761 5.288 4.527 0.001 0.000 0.308 77 F C -1.943 173.684 175.800 -0.287 0.000 1.112 77 F CA -0.716 57.242 58.000 -0.070 0.000 0.972 77 F CB 1.442 40.438 39.000 -0.006 0.000 1.295 77 F HN 0.111 nan 8.300 nan 0.000 0.440 78 A N 3.415 125.379 122.820 -1.427 0.000 2.605 78 A HA 0.629 4.949 4.320 0.001 0.000 0.294 78 A C -2.613 173.908 177.584 -1.772 0.000 1.062 78 A CA -0.466 50.537 52.037 -1.723 0.000 0.682 78 A CB 1.107 19.613 19.000 -0.823 0.000 1.278 78 A HN 1.007 nan 8.150 nan 0.000 0.410 79 Y N 0.812 119.828 120.300 -2.140 0.000 2.490 79 Y HA 0.465 5.015 4.550 0.001 0.000 0.346 79 Y C -1.164 174.377 175.900 -0.598 0.000 1.023 79 Y CA -1.473 55.988 58.100 -1.065 0.000 1.142 79 Y CB 0.134 38.166 38.460 -0.714 0.000 1.126 79 Y HN 0.662 nan 8.280 nan 0.000 0.647 80 W N 2.655 123.745 121.300 -0.350 0.000 2.181 80 W HA 0.491 5.151 4.660 0.001 0.000 0.335 80 W C 0.619 177.053 176.519 -0.142 0.000 1.310 80 W CA -0.386 56.913 57.345 -0.077 0.000 1.226 80 W CB 0.693 30.126 29.460 -0.045 0.000 1.155 80 W HN 0.524 nan 8.180 nan 0.000 0.565 81 A N 2.651 125.640 122.820 0.281 0.000 2.488 81 A HA 0.439 4.759 4.320 0.001 0.000 0.249 81 A C 1.274 178.769 177.584 -0.147 0.000 1.083 81 A CA 0.240 52.261 52.037 -0.027 0.000 0.768 81 A CB 0.490 19.549 19.000 0.099 0.000 1.017 81 A HN 0.956 nan 8.150 nan 0.000 0.496 82 A N 2.343 124.960 122.820 -0.338 0.000 1.978 82 A HA -0.025 4.295 4.320 0.001 0.000 0.220 82 A C 0.733 177.872 177.584 -0.741 0.000 1.170 82 A CA 1.612 53.343 52.037 -0.509 0.000 0.636 82 A CB -0.540 18.135 19.000 -0.541 0.000 0.810 82 A HN 0.903 nan 8.150 nan 0.000 0.448 83 H N -1.066 117.944 119.070 -0.100 0.000 2.589 83 H HA 0.587 5.144 4.556 0.001 0.000 0.335 83 H C -0.467 174.872 175.328 0.018 0.000 1.019 83 H CA -0.241 55.780 56.048 -0.044 0.000 1.213 83 H CB 0.987 30.721 29.762 -0.047 0.000 1.472 83 H HN 0.575 nan 8.280 nan 0.000 0.508 84 Q N 1.453 121.332 119.800 0.131 0.000 2.736 84 Q HA 0.370 4.711 4.340 0.001 0.000 0.273 84 Q C -3.208 172.899 176.000 0.179 0.000 0.948 84 Q CA -2.083 53.819 55.803 0.165 0.000 0.854 84 Q CB 0.841 29.709 28.738 0.217 0.000 1.569 84 Q HN 0.297 nan 8.270 nan 0.000 0.405 85 P HA 0.018 nan 4.420 nan 0.000 0.267 85 P C -0.727 176.687 177.300 0.191 0.000 1.209 85 P CA -0.205 62.979 63.100 0.140 0.000 0.763 85 P CB 0.413 32.173 31.700 0.101 0.000 0.816 86 W N 2.397 123.673 121.300 -0.040 0.000 3.203 86 W HA 0.081 4.741 4.660 0.001 0.000 0.255 86 W C 0.419 176.893 176.519 -0.075 0.000 0.959 86 W CA 0.025 57.322 57.345 -0.080 0.000 2.066 86 W CB -0.148 29.249 29.460 -0.106 0.000 1.143 86 W HN 0.196 nan 8.180 nan 0.000 0.595 87 S N 2.027 117.749 115.700 0.036 0.000 2.525 87 S HA 0.041 4.512 4.470 0.001 0.000 0.285 87 S C 0.675 175.216 174.600 -0.098 0.000 1.283 87 S CA 0.265 58.423 58.200 -0.070 0.000 1.072 87 S CB 0.111 63.336 63.200 0.042 0.000 0.867 87 S HN 0.310 nan 8.310 nan 0.000 0.492 88 R N 1.922 122.327 120.500 -0.158 0.000 4.016 88 R HA -0.167 4.173 4.340 0.001 0.000 0.385 88 R C 1.139 177.351 176.300 -0.145 0.000 1.158 88 R CA 1.230 57.252 56.100 -0.131 0.000 1.117 88 R CB -2.629 27.646 30.300 -0.042 0.000 1.635 88 R HN 0.807 nan 8.270 nan 0.000 0.560 89 G N 0.226 108.882 108.800 -0.239 0.000 2.744 89 G HA2 0.346 4.307 3.960 0.001 0.000 0.211 89 G HA3 0.346 4.307 3.960 0.001 0.000 0.211 89 G C 0.745 175.276 174.900 -0.615 0.000 1.143 89 G CA 0.853 45.794 45.100 -0.265 0.000 0.788 89 G HN 0.834 nan 8.290 nan 0.000 0.534 90 G N -1.655 106.735 108.800 -0.683 0.000 2.375 90 G HA2 -0.030 3.931 3.960 0.001 0.000 0.663 90 G HA3 -0.030 3.931 3.960 0.001 0.000 0.663 90 G C -0.349 174.265 174.900 -0.477 0.000 1.391 90 G CA -0.523 44.123 45.100 -0.756 0.000 0.949 90 G HN 0.330 nan 8.290 nan 0.000 0.646 91 H N -1.287 117.560 119.070 -0.372 0.000 2.652 91 H HA 0.355 4.911 4.556 0.001 0.000 0.274 91 H C 0.730 175.777 175.328 -0.468 0.000 1.021 91 H CA -0.045 55.750 56.048 -0.421 0.000 1.187 91 H CB 0.580 30.115 29.762 -0.377 0.000 1.505 91 H HN 0.499 nan 8.280 nan 0.000 0.530 92 c N 1.365 119.805 118.600 -0.265 0.000 2.493 92 c HA 0.487 5.057 4.570 0.001 0.000 0.326 92 c C 0.137 174.291 174.090 0.107 0.000 1.200 92 c CA -0.829 55.293 56.329 -0.346 0.000 1.739 92 c CB 1.952 44.067 42.510 -0.659 0.000 2.300 92 c HN 0.080 nan 8.230 nan 0.000 0.500 93 V N 2.689 122.737 119.914 0.224 0.000 2.398 93 V HA 0.752 4.872 4.120 0.001 0.000 0.286 93 V C 0.355 176.754 176.094 0.509 0.000 1.026 93 V CA -0.067 62.467 62.300 0.391 0.000 0.868 93 V CB 1.224 33.233 31.823 0.309 0.000 0.982 93 V HN 1.073 nan 8.190 nan 0.000 0.443 94 A N 4.871 127.926 122.820 0.392 0.000 2.380 94 A HA 0.903 5.223 4.320 0.001 0.000 0.315 94 A C -1.047 176.626 177.584 0.148 0.000 1.101 94 A CA -0.667 51.514 52.037 0.241 0.000 0.771 94 A CB 1.602 20.606 19.000 0.007 0.000 1.287 94 A HN 0.891 nan 8.150 nan 0.000 0.436 95 L N 1.339 122.608 121.223 0.075 0.000 2.307 95 L HA 0.546 4.886 4.340 0.001 0.000 0.284 95 L C -0.800 176.150 176.870 0.133 0.000 1.023 95 L CA -0.617 54.288 54.840 0.108 0.000 0.810 95 L CB 0.986 43.048 42.059 0.006 0.000 1.231 95 L HN 0.724 nan 8.230 nan 0.000 0.423 96 C N 2.636 122.064 119.300 0.212 0.000 2.514 96 C HA 0.172 4.632 4.460 0.001 0.000 0.392 96 C C 2.037 177.095 174.990 0.112 0.000 1.294 96 C CA 0.034 59.157 59.018 0.174 0.000 1.957 96 C CB 0.563 28.465 27.740 0.270 0.000 2.541 96 C HN 0.959 nan 8.230 nan 0.000 0.569 97 T N 0.411 115.008 114.554 0.071 0.000 2.929 97 T HA -0.096 4.255 4.350 0.001 0.000 0.271 97 T C 0.699 175.427 174.700 0.047 0.000 1.085 97 T CA 1.101 63.222 62.100 0.036 0.000 1.125 97 T CB -0.035 68.847 68.868 0.022 0.000 0.874 97 T HN 0.632 nan 8.240 nan 0.000 0.494 98 R N 1.079 121.636 120.500 0.095 0.000 2.288 98 R HA 0.541 4.881 4.340 0.001 0.000 0.326 98 R C 1.297 177.696 176.300 0.166 0.000 0.959 98 R CA 0.031 56.202 56.100 0.118 0.000 0.834 98 R CB 0.577 30.957 30.300 0.135 0.000 1.157 98 R HN 0.433 nan 8.270 nan 0.000 0.470 99 G N 1.255 110.106 108.800 0.085 0.000 2.268 99 G HA2 -0.329 3.631 3.960 0.001 0.000 0.240 99 G HA3 -0.329 3.631 3.960 0.001 0.000 0.240 99 G C 0.751 175.445 174.900 -0.343 0.000 1.010 99 G CA 0.308 45.369 45.100 -0.064 0.000 0.618 99 G HN 1.161 nan 8.290 nan 0.000 0.516 100 G N -1.219 107.509 108.800 -0.120 0.000 2.143 100 G HA2 -0.232 3.729 3.960 0.001 0.000 0.248 100 G HA3 -0.232 3.729 3.960 0.001 0.000 0.248 100 G C 0.303 175.298 174.900 0.158 0.000 0.991 100 G CA 0.760 45.849 45.100 -0.018 0.000 0.689 100 G HN 1.427 nan 8.290 nan 0.000 0.522 101 Y N -1.166 119.366 120.300 0.387 0.000 2.336 101 Y HA 0.534 5.085 4.550 0.001 0.000 0.331 101 Y C 0.741 176.954 175.900 0.522 0.000 1.211 101 Y CA -0.818 57.490 58.100 0.347 0.000 1.346 101 Y CB 0.540 39.101 38.460 0.168 0.000 1.271 101 Y HN 0.168 nan 8.280 nan 0.000 0.538 102 W N 2.868 124.361 121.300 0.321 0.000 2.376 102 W HA 0.636 5.296 4.660 0.001 0.000 0.322 102 W C -0.009 176.821 176.519 0.518 0.000 1.160 102 W CA -1.506 56.006 57.345 0.280 0.000 1.218 102 W CB 0.827 30.243 29.460 -0.073 0.000 1.205 102 W HN 0.360 nan 8.180 nan 0.000 0.559 103 R N 1.671 122.597 120.500 0.710 0.000 2.698 103 R HA 0.504 4.845 4.340 0.001 0.000 0.275 103 R C -0.296 176.322 176.300 0.531 0.000 1.001 103 R CA -1.003 55.464 56.100 0.613 0.000 0.896 103 R CB 1.795 32.322 30.300 0.379 0.000 1.218 103 R HN 0.536 nan 8.270 nan 0.000 0.462 104 R N 1.124 121.855 120.500 0.386 0.000 2.539 104 R HA 0.525 4.865 4.340 0.001 0.000 0.275 104 R C -0.853 175.490 176.300 0.073 0.000 1.077 104 R CA 0.131 56.313 56.100 0.136 0.000 1.097 104 R CB 1.446 31.628 30.300 -0.197 0.000 1.018 104 R HN 0.628 nan 8.270 nan 0.000 0.483 105 A N 1.771 124.623 122.820 0.053 0.000 2.572 105 A HA 0.341 4.661 4.320 0.001 0.000 0.295 105 A C -1.316 176.280 177.584 0.021 0.000 1.072 105 A CA -0.856 51.218 52.037 0.061 0.000 0.691 105 A CB 1.106 20.199 19.000 0.155 0.000 1.291 105 A HN 0.729 nan 8.150 nan 0.000 0.404 106 H N 0.865 120.030 119.070 0.158 0.000 2.848 106 H HA 0.071 4.627 4.556 0.001 0.000 0.317 106 H C 1.019 176.507 175.328 0.266 0.000 1.046 106 H CA 0.289 56.400 56.048 0.105 0.000 1.470 106 H CB 0.934 30.722 29.762 0.044 0.000 1.483 106 H HN 0.784 nan 8.280 nan 0.000 0.548 107 c N 3.092 121.784 118.600 0.154 0.000 2.403 107 c HA -0.156 4.415 4.570 0.001 0.000 0.279 107 c C 2.654 176.848 174.090 0.174 0.000 1.269 107 c CA 0.520 56.862 56.329 0.023 0.000 1.774 107 c CB -0.881 41.519 42.510 -0.182 0.000 1.993 107 c HN 0.701 nan 8.230 nan 0.000 0.496 108 L N 0.140 121.479 121.223 0.193 0.000 2.599 108 L HA 0.080 4.420 4.340 0.001 0.000 0.230 108 L C 1.323 178.341 176.870 0.246 0.000 1.141 108 L CA 0.104 55.049 54.840 0.175 0.000 0.877 108 L CB -0.474 41.642 42.059 0.095 0.000 1.009 108 L HN 0.336 nan 8.230 nan 0.000 0.447 109 R N 1.144 121.873 120.500 0.382 0.000 2.441 109 R HA 0.251 4.592 4.340 0.001 0.000 0.284 109 R C -0.199 176.342 176.300 0.402 0.000 1.070 109 R CA -0.454 55.837 56.100 0.318 0.000 1.047 109 R CB 0.683 31.132 30.300 0.248 0.000 1.016 109 R HN 0.094 nan 8.270 nan 0.000 0.477 110 R N 4.661 125.304 120.500 0.238 0.000 2.254 110 R HA 0.384 4.724 4.340 0.001 0.000 0.318 110 R C -0.626 175.745 176.300 0.119 0.000 1.031 110 R CA -0.296 55.951 56.100 0.245 0.000 0.905 110 R CB 0.748 31.151 30.300 0.172 0.000 1.050 110 R HN 0.486 nan 8.270 nan 0.000 0.456 111 L N 3.560 124.858 121.223 0.126 0.000 2.491 111 L HA 0.541 4.881 4.340 0.001 0.000 0.254 111 L C -2.497 174.488 176.870 0.191 0.000 1.048 111 L CA -2.519 52.284 54.840 -0.062 0.000 0.855 111 L CB 2.830 44.537 42.059 -0.586 0.000 1.466 111 L HN 0.340 nan 8.230 nan 0.000 0.409 112 P HA 0.412 nan 4.420 nan 0.000 0.277 112 P C -1.505 176.007 177.300 0.353 0.000 1.271 112 P CA -0.183 63.029 63.100 0.186 0.000 0.795 112 P CB 0.573 32.287 31.700 0.022 0.000 1.101 113 F N -2.260 117.755 119.950 0.108 0.000 2.741 113 F HA 0.617 5.145 4.527 0.001 0.000 0.313 113 F C -1.680 174.161 175.800 0.069 0.000 1.153 113 F CA -1.336 56.749 58.000 0.142 0.000 0.931 113 F CB 0.585 39.733 39.000 0.247 0.000 1.335 113 F HN -0.043 nan 8.300 nan 0.000 0.460 114 I N 2.241 122.940 120.570 0.215 0.000 2.362 114 I HA 0.407 4.577 4.170 0.001 0.000 0.289 114 I C -0.657 175.540 176.117 0.134 0.000 0.994 114 I CA -0.620 60.724 61.300 0.074 0.000 1.158 114 I CB 1.070 39.072 38.000 0.003 0.000 1.315 114 I HN 0.706 nan 8.210 nan 0.000 0.451 115 c N 4.501 123.134 118.600 0.056 0.000 2.435 115 c HA 0.697 5.267 4.570 0.001 0.000 0.333 115 c C 0.794 174.933 174.090 0.082 0.000 1.202 115 c CA -0.413 55.955 56.329 0.066 0.000 1.830 115 c CB 1.511 44.004 42.510 -0.027 0.000 2.326 115 c HN 0.896 nan 8.230 nan 0.000 0.507 116 S N 1.224 116.982 115.700 0.097 0.000 2.664 116 S HA 0.942 5.412 4.470 0.001 0.000 0.304 116 S C -0.982 173.727 174.600 0.181 0.000 1.099 116 S CA -0.489 57.778 58.200 0.112 0.000 1.003 116 S CB 1.509 64.722 63.200 0.020 0.000 1.092 116 S HN 1.055 nan 8.310 nan 0.000 0.525 117 Y N 0.000 120.286 120.300 -0.024 0.000 2.660 117 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 117 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 117 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 117 Y HN 0.000 nan 8.280 nan 0.000 0.758