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 3p2p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLSG cXXXXXYPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.509 177.584 -0.124 0.000 1.274 1 A CA 0.000 51.935 52.037 -0.170 0.000 0.836 1 A CB 0.000 18.869 19.000 -0.218 0.000 0.831 2 L N 1.019 122.341 121.223 0.165 0.000 1.990 2 L HA -0.194 4.146 4.340 0.001 0.000 0.213 2 L C 2.781 179.762 176.870 0.186 0.000 1.072 2 L CA 2.759 57.768 54.840 0.281 0.000 0.755 2 L CB -0.274 41.955 42.059 0.283 0.000 0.889 2 L HN 0.982 nan 8.230 nan 0.000 0.432 3 W N 0.232 121.624 121.300 0.153 0.000 2.331 3 W HA -0.264 4.396 4.660 0.000 0.000 0.291 3 W C 1.681 178.262 176.519 0.103 0.000 1.214 3 W CA 1.042 58.450 57.345 0.105 0.000 1.228 3 W CB -1.122 28.381 29.460 0.071 0.000 1.135 3 W HN 0.363 nan 8.180 nan 0.000 0.537 4 Q N -0.510 118.841 119.800 -0.749 0.000 2.389 4 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 4 Q C 2.079 177.983 176.000 -0.160 0.000 0.944 4 Q CA 0.982 56.428 55.803 -0.595 0.000 0.908 4 Q CB -0.580 27.576 28.738 -0.971 0.000 1.002 4 Q HN 0.170 nan 8.270 nan 0.000 0.493 5 F N 2.193 122.047 119.950 -0.161 0.000 2.051 5 F HA -0.144 4.384 4.527 0.001 0.000 0.296 5 F C 1.979 177.724 175.800 -0.092 0.000 1.122 5 F CA 1.528 59.480 58.000 -0.081 0.000 1.201 5 F CB -0.171 38.852 39.000 0.040 0.000 0.978 5 F HN -0.140 nan 8.300 nan 0.000 0.472 6 R N -0.065 120.348 120.500 -0.145 0.000 2.096 6 R HA -0.211 4.130 4.340 0.001 0.000 0.240 6 R C 2.554 178.786 176.300 -0.114 0.000 1.139 6 R CA 1.864 57.850 56.100 -0.191 0.000 0.952 6 R CB -1.158 29.150 30.300 0.012 0.000 0.854 6 R HN 0.453 nan 8.270 nan 0.000 0.436 7 S N 0.749 116.452 115.700 0.006 0.000 2.419 7 S HA -0.187 4.283 4.470 0.001 0.000 0.233 7 S C 1.957 176.576 174.600 0.031 0.000 1.016 7 S CA 1.287 59.531 58.200 0.074 0.000 0.974 7 S CB -0.092 63.234 63.200 0.210 0.000 0.786 7 S HN 0.363 nan 8.310 nan 0.000 0.492 8 M N 0.218 119.769 119.600 -0.080 0.000 2.200 8 M HA 0.108 4.589 4.480 0.001 0.000 0.265 8 M C 1.717 177.921 176.300 -0.161 0.000 1.066 8 M CA 1.450 56.668 55.300 -0.137 0.000 1.127 8 M CB -0.184 32.255 32.600 -0.269 0.000 1.379 8 M HN 0.400 nan 8.290 nan 0.000 0.420 9 I N 0.215 120.616 120.570 -0.282 0.000 2.353 9 I HA -0.222 3.948 4.170 0.001 0.000 0.248 9 I C 2.290 178.322 176.117 -0.141 0.000 1.119 9 I CA 1.016 62.131 61.300 -0.309 0.000 1.417 9 I CB -0.329 37.344 38.000 -0.545 0.000 1.078 9 I HN 0.232 nan 8.210 nan 0.000 0.421 10 K N 0.481 120.826 120.400 -0.092 0.000 2.211 10 K HA -0.187 4.133 4.320 0.001 0.000 0.203 10 K C 2.240 178.830 176.600 -0.018 0.000 1.050 10 K CA 1.186 57.449 56.287 -0.040 0.000 0.945 10 K CB -0.375 32.111 32.500 -0.022 0.000 0.732 10 K HN 0.465 nan 8.250 nan 0.000 0.451 11 c N -0.374 118.223 118.600 -0.005 0.000 2.435 11 c HA 0.164 4.735 4.570 0.001 0.000 0.279 11 c C 2.501 176.594 174.090 0.005 0.000 1.321 11 c CA 1.034 57.378 56.329 0.025 0.000 1.752 11 c CB -0.922 41.638 42.510 0.082 0.000 1.959 11 c HN 0.542 nan 8.230 nan 0.000 0.500 12 A N 0.418 123.226 122.820 -0.020 0.000 1.887 12 A HA 0.373 4.693 4.320 0.001 0.000 0.212 12 A C 0.994 178.576 177.584 -0.003 0.000 1.198 12 A CA 0.872 52.901 52.037 -0.015 0.000 0.628 12 A CB -0.323 18.657 19.000 -0.033 0.000 0.847 12 A HN 0.629 nan 8.150 nan 0.000 0.449 13 I N 0.023 120.591 120.570 -0.004 0.000 2.503 13 I HA 0.256 4.427 4.170 0.001 0.000 0.277 13 I C -2.152 173.957 176.117 -0.013 0.000 1.078 13 I CA -1.913 59.396 61.300 0.015 0.000 1.184 13 I CB 1.560 39.605 38.000 0.074 0.000 1.353 13 I HN 0.007 nan 8.210 nan 0.000 0.490 14 P HA -0.142 nan 4.420 nan 0.000 0.215 14 P C 1.627 178.865 177.300 -0.104 0.000 1.153 14 P CA 1.301 64.370 63.100 -0.051 0.000 0.853 14 P CB 0.196 31.878 31.700 -0.030 0.000 0.788 15 G N -0.592 108.155 108.800 -0.087 0.000 2.882 15 G HA2 -0.005 3.956 3.960 0.001 0.000 0.206 15 G HA3 -0.005 3.956 3.960 0.001 0.000 0.206 15 G C 0.433 175.219 174.900 -0.189 0.000 1.155 15 G CA 0.159 45.190 45.100 -0.115 0.000 0.800 15 G HN 0.441 nan 8.290 nan 0.000 0.524 16 S N -0.736 114.854 115.700 -0.184 0.000 2.654 16 S HA 0.466 4.936 4.470 0.001 0.000 0.283 16 S C -0.344 174.045 174.600 -0.351 0.000 1.180 16 S CA -0.842 57.265 58.200 -0.156 0.000 1.021 16 S CB 1.255 64.513 63.200 0.097 0.000 1.018 16 S HN 0.282 nan 8.310 nan 0.000 0.532 17 H N 1.535 120.608 119.070 0.005 0.000 2.418 17 H HA 0.263 4.820 4.556 0.001 0.000 0.238 17 H C -2.067 173.306 175.328 0.075 0.000 1.403 17 H CA -1.693 54.368 56.048 0.021 0.000 1.419 17 H CB 0.516 30.263 29.762 -0.025 0.000 1.463 17 H HN 0.496 nan 8.280 nan 0.000 0.515 18 P HA -0.300 nan 4.420 nan 0.000 0.221 18 P C 1.964 179.431 177.300 0.278 0.000 1.160 18 P CA 0.956 64.255 63.100 0.332 0.000 0.933 18 P CB 0.558 32.336 31.700 0.130 0.000 0.793 19 L N -2.265 119.064 121.223 0.176 0.000 2.051 19 L HA -0.248 4.092 4.340 0.001 0.000 0.214 19 L C 2.509 179.455 176.870 0.126 0.000 1.076 19 L CA 2.007 56.934 54.840 0.144 0.000 0.758 19 L CB -0.549 41.578 42.059 0.114 0.000 0.890 19 L HN 0.070 nan 8.230 nan 0.000 0.433 20 M N -0.905 118.755 119.600 0.100 0.000 2.074 20 M HA -0.202 4.279 4.480 0.001 0.000 0.258 20 M C 1.857 178.166 176.300 0.014 0.000 1.083 20 M CA 1.778 57.106 55.300 0.047 0.000 1.128 20 M CB -0.508 32.102 32.600 0.017 0.000 1.301 20 M HN 0.194 nan 8.290 nan 0.000 0.417 21 D N 0.535 120.881 120.400 -0.090 0.000 2.137 21 D HA -0.175 4.465 4.640 0.001 0.000 0.189 21 D C 1.246 177.352 176.300 -0.325 0.000 0.998 21 D CA 1.744 55.510 54.000 -0.390 0.000 0.839 21 D CB -0.463 39.746 40.800 -0.984 0.000 0.962 21 D HN 0.370 nan 8.370 nan 0.000 0.446 22 F N 0.002 119.993 119.950 0.068 0.000 2.713 22 F HA 0.251 4.778 4.527 0.001 0.000 0.294 22 F C 0.751 176.617 175.800 0.109 0.000 1.152 22 F CA -0.418 57.597 58.000 0.024 0.000 1.385 22 F CB -0.338 38.586 39.000 -0.127 0.000 0.981 22 F HN -0.252 nan 8.300 nan 0.000 0.514 23 N N 1.424 120.268 118.700 0.241 0.000 2.408 23 N HA 0.134 4.874 4.740 0.001 0.000 0.280 23 N C -0.696 174.913 175.510 0.164 0.000 1.002 23 N CA -0.237 52.930 53.050 0.195 0.000 0.907 23 N CB 0.656 39.231 38.487 0.147 0.000 1.161 23 N HN 0.084 nan 8.380 nan 0.000 0.488 24 N N 1.922 120.710 118.700 0.148 0.000 2.726 24 N HA -0.262 4.479 4.740 0.001 0.000 0.253 24 N C -1.812 173.764 175.510 0.109 0.000 1.059 24 N CA 0.792 53.899 53.050 0.095 0.000 0.701 24 N CB -1.598 36.920 38.487 0.052 0.000 0.899 24 N HN 0.519 nan 8.380 nan 0.000 0.548 25 Y N 0.123 120.435 120.300 0.020 0.000 2.338 25 Y HA 0.568 5.119 4.550 0.001 0.000 0.333 25 Y C 1.081 176.979 175.900 -0.004 0.000 0.968 25 Y CA 0.626 58.712 58.100 -0.022 0.000 1.123 25 Y CB 0.802 39.228 38.460 -0.058 0.000 1.165 25 Y HN 0.489 nan 8.280 nan 0.000 0.452 26 G N 2.914 111.483 108.800 -0.386 0.000 2.566 26 G HA2 -0.339 3.622 3.960 0.001 0.000 0.280 26 G HA3 -0.339 3.622 3.960 0.001 0.000 0.280 26 G C 0.762 175.619 174.900 -0.072 0.000 1.225 26 G CA 0.197 45.162 45.100 -0.225 0.000 0.966 26 G HN 0.833 nan 8.290 nan 0.000 0.560 27 c N -1.497 117.113 118.600 0.017 0.000 2.558 27 c HA 0.399 4.969 4.570 0.001 0.000 0.288 27 c C 2.327 176.264 174.090 -0.256 0.000 1.338 27 c CA 1.399 57.675 56.329 -0.088 0.000 1.760 27 c CB -1.017 41.453 42.510 -0.067 0.000 2.159 27 c HN 0.513 nan 8.230 nan 0.000 0.518 28 Y N 0.328 120.687 120.300 0.098 0.000 2.389 28 Y HA 0.124 4.674 4.550 0.001 0.000 0.292 28 Y C 1.779 177.783 175.900 0.173 0.000 1.117 28 Y CA 0.060 58.237 58.100 0.129 0.000 1.195 28 Y CB -0.466 38.069 38.460 0.126 0.000 1.076 28 Y HN 0.153 nan 8.280 nan 0.000 0.548 29 c N 2.286 121.082 118.600 0.327 0.000 2.633 29 c HA 0.491 5.061 4.570 0.001 0.000 0.415 29 c C 1.113 175.343 174.090 0.233 0.000 1.393 29 c CA 0.087 56.604 56.329 0.313 0.000 1.700 29 c CB -1.444 41.268 42.510 0.337 0.000 2.541 29 c HN 0.756 nan 8.230 nan 0.000 0.603 30 G N 2.862 111.802 108.800 0.234 0.000 2.555 30 G HA2 0.071 4.032 3.960 0.001 0.000 0.686 30 G HA3 0.071 4.032 3.960 0.001 0.000 0.686 30 G C -0.989 174.000 174.900 0.148 0.000 1.275 30 G CA -1.021 44.181 45.100 0.170 0.000 0.871 30 G HN 0.960 nan 8.290 nan 0.000 0.603 31 L N 0.852 122.142 121.223 0.111 0.000 2.410 31 L HA 0.626 4.967 4.340 0.001 0.000 0.273 31 L C 1.370 178.288 176.870 0.080 0.000 1.144 31 L CA 0.856 55.763 54.840 0.111 0.000 0.863 31 L CB 0.169 42.278 42.059 0.082 0.000 1.140 31 L HN 2.487 nan 8.230 nan 0.000 0.463 32 G N 1.392 110.246 108.800 0.090 0.000 2.396 32 G HA2 0.437 4.397 3.960 0.001 0.000 0.254 32 G HA3 0.437 4.397 3.960 0.001 0.000 0.254 32 G C -0.337 174.528 174.900 -0.059 0.000 1.248 32 G CA -0.233 44.880 45.100 0.022 0.000 1.033 32 G HN 1.481 nan 8.290 nan 0.000 0.502 33 G N -1.943 106.692 108.800 -0.276 0.000 2.404 33 G HA2 0.646 4.606 3.960 0.001 0.000 0.230 33 G HA3 0.646 4.606 3.960 0.001 0.000 0.230 33 G C -0.514 173.902 174.900 -0.807 0.000 1.516 33 G CA 0.886 45.413 45.100 -0.955 0.000 1.026 33 G HN 2.653 nan 8.290 nan 0.000 0.660 34 S N 0.927 116.217 115.700 -0.683 0.000 2.543 34 S HA 1.040 5.511 4.470 0.001 0.000 0.271 34 S C 0.532 175.084 174.600 -0.079 0.000 1.148 34 S CA 0.371 58.444 58.200 -0.211 0.000 0.914 34 S CB 1.860 64.999 63.200 -0.100 0.000 1.096 34 S HN 2.946 nan 8.310 nan 0.000 0.471 35 G N 1.293 110.140 108.800 0.077 0.000 2.445 35 G HA2 0.124 4.084 3.960 0.001 0.000 0.212 35 G HA3 0.124 4.084 3.960 0.001 0.000 0.212 35 G C -0.203 174.813 174.900 0.194 0.000 1.217 35 G CA -0.190 44.966 45.100 0.093 0.000 1.002 35 G HN 1.638 nan 8.290 nan 0.000 0.574 36 T N 2.372 117.010 114.554 0.141 0.000 2.902 36 T HA 0.674 5.025 4.350 0.001 0.000 0.283 36 T C -2.535 172.273 174.700 0.181 0.000 1.009 36 T CA -1.107 61.078 62.100 0.142 0.000 1.051 36 T CB 1.544 70.448 68.868 0.059 0.000 0.999 36 T HN 0.422 nan 8.240 nan 0.000 0.474 37 P HA 0.127 nan 4.420 nan 0.000 0.274 37 P C 1.331 178.669 177.300 0.063 0.000 1.291 37 P CA -0.308 62.885 63.100 0.154 0.000 0.815 37 P CB 0.377 32.116 31.700 0.066 0.000 0.897 38 V N 0.909 120.824 119.914 0.001 0.000 2.636 38 V HA -0.202 3.919 4.120 0.001 0.000 0.258 38 V C 0.488 176.559 176.094 -0.039 0.000 1.092 38 V CA 2.155 64.381 62.300 -0.123 0.000 1.110 38 V CB -1.272 30.267 31.823 -0.473 0.000 0.685 38 V HN 0.583 nan 8.190 nan 0.000 0.481 39 D N -3.114 117.324 120.400 0.064 0.000 2.865 39 D HA 0.140 4.780 4.640 0.001 0.000 0.343 39 D C 0.786 177.159 176.300 0.122 0.000 1.372 39 D CA -0.009 54.066 54.000 0.125 0.000 0.862 39 D CB 0.723 41.659 40.800 0.226 0.000 1.425 39 D HN 0.034 nan 8.370 nan 0.000 0.501 40 E N -0.347 119.920 120.200 0.113 0.000 2.033 40 E HA -0.188 4.163 4.350 0.001 0.000 0.199 40 E C 1.964 178.624 176.600 0.101 0.000 1.011 40 E CA 1.402 57.857 56.400 0.091 0.000 0.815 40 E CB -0.116 29.630 29.700 0.077 0.000 0.755 40 E HN 0.437 nan 8.360 nan 0.000 0.451 41 L N 0.817 122.091 121.223 0.085 0.000 1.963 41 L HA -0.290 4.051 4.340 0.001 0.000 0.220 41 L C 2.433 179.359 176.870 0.093 0.000 1.076 41 L CA 2.044 56.880 54.840 -0.007 0.000 0.772 41 L CB -0.491 41.390 42.059 -0.297 0.000 0.892 41 L HN 0.308 nan 8.230 nan 0.000 0.435 42 D N -0.810 119.717 120.400 0.212 0.000 2.190 42 D HA -0.206 4.434 4.640 0.001 0.000 0.200 42 D C 2.287 178.691 176.300 0.173 0.000 0.992 42 D CA 0.895 55.054 54.000 0.266 0.000 0.854 42 D CB 0.036 40.994 40.800 0.263 0.000 0.936 42 D HN 0.089 nan 8.370 nan 0.000 0.462 43 R N -0.156 120.412 120.500 0.112 0.000 2.070 43 R HA -0.101 4.239 4.340 0.001 0.000 0.232 43 R C 2.496 178.834 176.300 0.063 0.000 1.138 43 R CA 1.296 57.420 56.100 0.040 0.000 0.936 43 R CB -0.966 29.353 30.300 0.032 0.000 0.839 43 R HN 0.312 nan 8.270 nan 0.000 0.429 44 c N 0.005 118.693 118.600 0.147 0.000 2.391 44 c HA -0.217 4.353 4.570 0.001 0.000 0.276 44 c C 3.015 177.256 174.090 0.252 0.000 1.217 44 c CA 0.563 57.020 56.329 0.214 0.000 1.766 44 c CB -1.400 41.374 42.510 0.440 0.000 2.046 44 c HN 0.596 nan 8.230 nan 0.000 0.475 45 c N -0.083 118.715 118.600 0.331 0.000 2.429 45 c HA -0.119 4.452 4.570 0.001 0.000 0.277 45 c C 2.712 176.931 174.090 0.214 0.000 1.262 45 c CA 0.971 57.507 56.329 0.346 0.000 1.733 45 c CB -1.358 41.397 42.510 0.408 0.000 2.010 45 c HN 0.641 nan 8.230 nan 0.000 0.483 46 E N 0.727 120.950 120.200 0.037 0.000 2.038 46 E HA -0.217 4.133 4.350 0.001 0.000 0.195 46 E C 2.068 178.580 176.600 -0.147 0.000 1.000 46 E CA 2.007 58.228 56.400 -0.299 0.000 0.803 46 E CB -0.166 29.170 29.700 -0.608 0.000 0.750 46 E HN 0.607 nan 8.360 nan 0.000 0.448 47 T N 0.284 114.788 114.554 -0.084 0.000 2.746 47 T HA -0.186 4.164 4.350 0.001 0.000 0.267 47 T C 1.687 176.347 174.700 -0.066 0.000 1.039 47 T CA 1.378 63.437 62.100 -0.068 0.000 1.142 47 T CB -0.477 68.362 68.868 -0.048 0.000 0.866 47 T HN 0.357 nan 8.240 nan 0.000 0.444 48 H N 1.595 120.567 119.070 -0.164 0.000 2.353 48 H HA -0.102 4.455 4.556 0.001 0.000 0.300 48 H C 1.511 176.650 175.328 -0.315 0.000 1.090 48 H CA 1.575 57.442 56.048 -0.302 0.000 1.327 48 H CB -0.251 29.266 29.762 -0.409 0.000 1.383 48 H HN 0.198 nan 8.280 nan 0.000 0.508 49 D N 0.194 120.517 120.400 -0.129 0.000 2.218 49 D HA -0.114 4.526 4.640 0.001 0.000 0.204 49 D C 1.709 177.974 176.300 -0.058 0.000 0.976 49 D CA 0.874 54.824 54.000 -0.084 0.000 0.853 49 D CB -0.341 40.550 40.800 0.151 0.000 0.939 49 D HN 0.618 nan 8.370 nan 0.000 0.481 50 N N -0.754 117.909 118.700 -0.062 0.000 2.376 50 N HA -0.050 4.690 4.740 0.001 0.000 0.177 50 N C 1.776 177.279 175.510 -0.012 0.000 1.024 50 N CA 0.121 53.157 53.050 -0.023 0.000 0.893 50 N CB 0.111 38.581 38.487 -0.029 0.000 0.980 50 N HN 0.087 nan 8.380 nan 0.000 0.439 51 c N 0.576 119.128 118.600 -0.081 0.000 2.429 51 c HA -0.117 4.453 4.570 0.001 0.000 0.277 51 c C 2.228 176.390 174.090 0.119 0.000 1.262 51 c CA 0.675 56.974 56.329 -0.049 0.000 1.733 51 c CB -1.254 41.102 42.510 -0.257 0.000 2.010 51 c HN 0.435 nan 8.230 nan 0.000 0.483 52 Y N 2.055 122.200 120.300 -0.258 0.000 2.165 52 Y HA -0.159 4.391 4.550 0.001 0.000 0.286 52 Y C 2.587 178.409 175.900 -0.131 0.000 1.155 52 Y CA 2.031 59.990 58.100 -0.236 0.000 1.164 52 Y CB -1.120 37.133 38.460 -0.345 0.000 0.978 52 Y HN 0.529 nan 8.280 nan 0.000 0.513 53 R N 0.370 120.912 120.500 0.070 0.000 2.096 53 R HA -0.141 4.200 4.340 0.001 0.000 0.235 53 R C 1.499 177.788 176.300 -0.018 0.000 1.127 53 R CA 2.120 58.226 56.100 0.010 0.000 0.968 53 R CB -0.843 29.467 30.300 0.015 0.000 0.861 53 R HN 0.083 nan 8.270 nan 0.000 0.440 54 D N 0.735 121.159 120.400 0.040 0.000 2.117 54 D HA 0.000 4.641 4.640 0.001 0.000 0.198 54 D C 1.983 178.168 176.300 -0.192 0.000 0.982 54 D CA 1.908 55.901 54.000 -0.012 0.000 0.828 54 D CB -0.456 40.444 40.800 0.166 0.000 0.967 54 D HN 0.393 nan 8.370 nan 0.000 0.464 55 A N 1.118 123.959 122.820 0.035 0.000 1.917 55 A HA -0.272 4.049 4.320 0.001 0.000 0.219 55 A C 1.852 179.269 177.584 -0.278 0.000 1.182 55 A CA 1.845 53.788 52.037 -0.156 0.000 0.633 55 A CB -0.582 18.599 19.000 0.301 0.000 0.819 55 A HN 0.258 nan 8.150 nan 0.000 0.448 56 K N 0.357 120.619 120.400 -0.230 0.000 2.519 56 K HA -0.047 4.273 4.320 0.001 0.000 0.196 56 K C 1.157 177.600 176.600 -0.261 0.000 1.041 56 K CA 0.913 57.028 56.287 -0.286 0.000 0.954 56 K CB -0.322 32.004 32.500 -0.291 0.000 0.774 56 K HN 0.508 nan 8.250 nan 0.000 0.480 57 N N 0.608 119.154 118.700 -0.257 0.000 2.521 57 N HA -0.022 4.718 4.740 0.001 0.000 0.188 57 N C -0.509 174.859 175.510 -0.236 0.000 1.146 57 N CA 0.296 53.210 53.050 -0.225 0.000 0.893 57 N CB 0.158 38.516 38.487 -0.216 0.000 0.975 57 N HN 0.063 nan 8.380 nan 0.000 0.451 58 L N 0.788 121.847 121.223 -0.273 0.000 2.325 58 L HA 0.177 4.518 4.340 0.001 0.000 0.279 58 L C 0.205 176.968 176.870 -0.179 0.000 1.054 58 L CA -0.185 54.519 54.840 -0.227 0.000 0.804 58 L CB 1.726 43.636 42.059 -0.250 0.000 1.200 58 L HN -0.154 nan 8.230 nan 0.000 0.436 59 S N 1.707 117.337 115.700 -0.118 0.000 2.531 59 S HA 0.405 4.875 4.470 0.001 0.000 0.279 59 S C 1.063 175.643 174.600 -0.034 0.000 1.305 59 S CA -0.060 58.096 58.200 -0.074 0.000 1.058 59 S CB 0.732 63.907 63.200 -0.042 0.000 0.899 59 S HN 1.053 nan 8.310 nan 0.000 0.493 60 G N 1.001 109.809 108.800 0.013 0.000 2.225 60 G HA2 -0.279 3.681 3.960 0.001 0.000 0.267 60 G HA3 -0.279 3.681 3.960 0.001 0.000 0.267 60 G C 0.228 175.233 174.900 0.175 0.000 1.024 60 G CA 0.269 45.491 45.100 0.204 0.000 0.784 60 G HN 0.854 nan 8.290 nan 0.000 0.507 68 P HA -0.232 nan 4.420 nan 0.000 0.217 68 P C 1.151 178.210 177.300 -0.402 0.000 1.148 68 P CA 1.761 64.511 63.100 -0.582 0.000 0.828 68 P CB 0.231 31.177 31.700 -1.257 0.000 0.783 69 Y N 0.588 120.815 120.300 -0.122 0.000 2.220 69 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 69 Y C 2.335 178.284 175.900 0.081 0.000 1.129 69 Y CA 1.558 59.678 58.100 0.034 0.000 1.161 69 Y CB -1.774 36.758 38.460 0.121 0.000 0.997 69 Y HN 0.125 nan 8.280 nan 0.000 0.522 70 T N -2.989 111.707 114.554 0.237 0.000 3.092 70 T HA 0.158 4.508 4.350 0.001 0.000 0.258 70 T C 0.202 174.989 174.700 0.146 0.000 1.031 70 T CA -0.176 62.042 62.100 0.197 0.000 0.925 70 T CB 0.038 69.004 68.868 0.163 0.000 1.036 70 T HN -0.080 nan 8.240 nan 0.000 0.544 71 E N 2.666 122.928 120.200 0.103 0.000 2.089 71 E HA 0.397 4.747 4.350 0.001 0.000 0.284 71 E C -0.704 175.922 176.600 0.042 0.000 1.023 71 E CA -0.380 56.073 56.400 0.089 0.000 0.819 71 E CB 0.568 30.317 29.700 0.083 0.000 1.076 71 E HN 0.296 nan 8.360 nan 0.000 0.396 72 S N 4.572 120.294 115.700 0.037 0.000 2.537 72 S HA 0.464 4.935 4.470 0.001 0.000 0.275 72 S C -0.483 174.071 174.600 -0.075 0.000 1.272 72 S CA -0.624 57.511 58.200 -0.108 0.000 1.050 72 S CB 0.143 63.394 63.200 0.084 0.000 0.961 72 S HN 0.519 nan 8.310 nan 0.000 0.496 73 Y N -0.412 119.907 120.300 0.032 0.000 2.876 73 Y HA 0.844 5.395 4.550 0.001 0.000 0.318 73 Y C 0.094 176.061 175.900 0.112 0.000 1.275 73 Y CA -1.712 56.425 58.100 0.061 0.000 1.144 73 Y CB 0.292 38.772 38.460 0.034 0.000 1.376 73 Y HN 0.500 nan 8.280 nan 0.000 0.589 74 S N 0.132 116.093 115.700 0.435 0.000 2.473 74 S HA 0.734 5.205 4.470 0.001 0.000 0.307 74 S C -1.673 173.180 174.600 0.422 0.000 1.094 74 S CA -0.445 57.936 58.200 0.301 0.000 1.070 74 S CB 0.132 63.421 63.200 0.147 0.000 1.019 74 S HN 0.858 nan 8.310 nan 0.000 0.480 75 Y N 1.068 121.478 120.300 0.183 0.000 2.604 75 Y HA 0.675 5.226 4.550 0.002 0.000 0.331 75 Y C -0.973 174.980 175.900 0.088 0.000 1.158 75 Y CA -0.920 57.261 58.100 0.135 0.000 1.056 75 Y CB 0.529 39.098 38.460 0.182 0.000 1.330 75 Y HN 0.592 nan 8.280 nan 0.000 0.457 76 S N 1.591 117.229 115.700 -0.103 0.000 2.599 76 S HA 0.640 5.110 4.470 0.001 0.000 0.294 76 S C -1.375 173.264 174.600 0.065 0.000 1.094 76 S CA -0.671 57.439 58.200 -0.149 0.000 0.931 76 S CB 1.622 64.790 63.200 -0.054 0.000 1.093 76 S HN 1.395 nan 8.310 nan 0.000 0.488 77 c N 3.323 121.951 118.600 0.046 0.000 2.250 77 c HA 0.642 5.213 4.570 0.001 0.000 0.319 77 c C 0.648 174.768 174.090 0.050 0.000 1.124 77 c CA -0.500 55.893 56.329 0.107 0.000 1.527 77 c CB -0.904 41.682 42.510 0.127 0.000 2.001 77 c HN 0.851 nan 8.230 nan 0.000 0.435 78 S N 4.962 120.689 115.700 0.044 0.000 3.811 78 S HA 0.138 4.608 4.470 0.001 0.000 0.205 78 S C 0.322 174.935 174.600 0.023 0.000 1.445 78 S CA -0.036 58.179 58.200 0.026 0.000 1.097 78 S CB -0.884 62.328 63.200 0.020 0.000 1.350 78 S HN 0.996 nan 8.310 nan 0.000 0.471 79 N N 1.150 119.864 118.700 0.024 0.000 2.471 79 N HA -0.222 4.518 4.740 0.001 0.000 0.286 79 N C 0.137 175.658 175.510 0.019 0.000 1.327 79 N CA 0.846 53.907 53.050 0.019 0.000 0.657 79 N CB -1.020 37.475 38.487 0.013 0.000 0.901 79 N HN 0.585 nan 8.380 nan 0.000 0.531 80 T N -0.365 114.202 114.554 0.021 0.000 10.665 80 T HA -0.315 4.036 4.350 0.001 0.000 0.384 80 T C 0.045 174.756 174.700 0.019 0.000 1.689 80 T CA 2.049 64.159 62.100 0.017 0.000 2.678 80 T CB -0.654 68.221 68.868 0.011 0.000 2.663 80 T HN 0.814 nan 8.240 nan 0.000 0.987 81 E N 1.267 121.481 120.200 0.023 0.000 2.249 81 E HA 0.529 4.879 4.350 0.001 0.000 0.280 81 E C -0.389 176.238 176.600 0.044 0.000 1.016 81 E CA -0.541 55.873 56.400 0.024 0.000 0.830 81 E CB 0.534 30.245 29.700 0.019 0.000 1.081 81 E HN 0.526 nan 8.360 nan 0.000 0.395 82 I N 3.716 124.313 120.570 0.044 0.000 2.412 82 I HA 0.284 4.454 4.170 0.001 0.000 0.296 82 I C -0.108 176.054 176.117 0.076 0.000 0.987 82 I CA -0.669 60.680 61.300 0.081 0.000 1.180 82 I CB 1.836 39.865 38.000 0.048 0.000 1.340 82 I HN 0.595 nan 8.210 nan 0.000 0.455 83 T N 2.062 116.695 114.554 0.132 0.000 2.952 83 T HA 0.411 4.761 4.350 0.001 0.000 0.305 83 T C -0.712 174.073 174.700 0.142 0.000 1.064 83 T CA -0.608 61.547 62.100 0.092 0.000 1.008 83 T CB 1.147 70.048 68.868 0.055 0.000 1.078 83 T HN 0.546 nan 8.240 nan 0.000 0.459 84 c N 3.889 122.532 118.600 0.073 0.000 2.435 84 c HA 0.462 5.033 4.570 0.001 0.000 0.375 84 c C 1.092 175.223 174.090 0.069 0.000 1.281 84 c CA -0.629 55.740 56.329 0.068 0.000 1.963 84 c CB -0.376 42.101 42.510 -0.056 0.000 2.490 84 c HN 0.956 nan 8.230 nan 0.000 0.557 85 N N 1.658 120.422 118.700 0.107 0.000 2.411 85 N HA -0.053 4.688 4.740 0.001 0.000 0.261 85 N C 1.291 176.829 175.510 0.047 0.000 1.248 85 N CA 0.328 53.423 53.050 0.075 0.000 0.885 85 N CB 0.968 39.509 38.487 0.090 0.000 1.062 85 N HN 0.857 nan 8.380 nan 0.000 0.471 86 S N 2.905 118.624 115.700 0.032 0.000 2.500 86 S HA -0.101 4.370 4.470 0.001 0.000 0.239 86 S C 1.208 175.823 174.600 0.026 0.000 0.989 86 S CA 0.943 59.157 58.200 0.022 0.000 0.951 86 S CB 0.109 63.319 63.200 0.016 0.000 0.759 86 S HN 0.523 nan 8.310 nan 0.000 0.523 87 K N 1.284 121.705 120.400 0.036 0.000 2.374 87 K HA 0.271 4.591 4.320 0.001 0.000 0.196 87 K C -0.154 176.476 176.600 0.050 0.000 1.023 87 K CA -0.257 56.052 56.287 0.038 0.000 1.103 87 K CB 0.086 32.609 32.500 0.038 0.000 0.848 87 K HN 0.527 nan 8.250 nan 0.000 0.528 88 N N 1.656 120.392 118.700 0.060 0.000 2.415 88 N HA -0.036 4.705 4.740 0.001 0.000 0.248 88 N C -0.207 175.337 175.510 0.055 0.000 1.271 88 N CA -0.467 52.628 53.050 0.075 0.000 0.913 88 N CB 0.358 38.900 38.487 0.092 0.000 1.129 88 N HN 0.169 nan 8.380 nan 0.000 0.444 89 N N 0.271 119.007 118.700 0.060 0.000 2.317 89 N HA 0.132 4.872 4.740 0.001 0.000 0.245 89 N C 0.740 176.276 175.510 0.044 0.000 1.294 89 N CA -0.188 52.889 53.050 0.045 0.000 0.924 89 N CB 0.184 38.697 38.487 0.043 0.000 1.186 89 N HN 0.562 nan 8.380 nan 0.000 0.495 90 A N -0.035 122.803 122.820 0.030 0.000 1.869 90 A HA -0.264 4.056 4.320 0.001 0.000 0.218 90 A C 2.568 180.181 177.584 0.048 0.000 1.203 90 A CA 2.208 54.262 52.037 0.027 0.000 0.638 90 A CB -1.557 17.441 19.000 -0.003 0.000 0.831 90 A HN 0.895 nan 8.150 nan 0.000 0.450 91 c N -0.484 118.134 118.600 0.030 0.000 2.413 91 c HA -0.157 4.413 4.570 0.001 0.000 0.278 91 c C 2.525 176.665 174.090 0.082 0.000 1.224 91 c CA 1.848 58.200 56.329 0.037 0.000 1.732 91 c CB -1.552 40.968 42.510 0.017 0.000 2.050 91 c HN 0.716 nan 8.230 nan 0.000 0.463 92 E N 0.375 120.627 120.200 0.086 0.000 2.049 92 E HA -0.209 4.142 4.350 0.001 0.000 0.198 92 E C 2.426 179.046 176.600 0.034 0.000 1.007 92 E CA 1.777 58.249 56.400 0.121 0.000 0.809 92 E CB -0.345 29.445 29.700 0.150 0.000 0.749 92 E HN 0.774 nan 8.360 nan 0.000 0.450 93 A N 0.313 123.150 122.820 0.029 0.000 1.969 93 A HA -0.163 4.158 4.320 0.001 0.000 0.218 93 A C 1.945 179.496 177.584 -0.054 0.000 1.169 93 A CA 0.909 52.926 52.037 -0.033 0.000 0.635 93 A CB -0.644 18.358 19.000 0.003 0.000 0.810 93 A HN 0.353 nan 8.150 nan 0.000 0.445 94 F N 0.975 120.853 119.950 -0.119 0.000 2.102 94 F HA -0.159 4.368 4.527 0.000 0.000 0.298 94 F C 1.955 177.649 175.800 -0.176 0.000 1.105 94 F CA 1.713 59.634 58.000 -0.131 0.000 1.239 94 F CB -0.016 38.917 39.000 -0.111 0.000 0.991 94 F HN 0.145 nan 8.300 nan 0.000 0.474 95 I N -0.352 120.149 120.570 -0.114 0.000 2.454 95 I HA -0.296 3.875 4.170 0.001 0.000 0.254 95 I C 2.711 178.559 176.117 -0.449 0.000 1.156 95 I CA 1.137 62.306 61.300 -0.218 0.000 1.433 95 I CB -1.799 36.152 38.000 -0.082 0.000 1.082 95 I HN 0.424 nan 8.210 nan 0.000 0.432 96 c N 1.259 119.420 118.600 -0.732 0.000 2.475 96 c HA -0.037 4.534 4.570 0.001 0.000 0.279 96 c C 2.505 176.233 174.090 -0.604 0.000 1.322 96 c CA 0.746 56.364 56.329 -1.185 0.000 1.734 96 c CB -1.217 40.590 42.510 -1.172 0.000 2.005 96 c HN 0.479 nan 8.230 nan 0.000 0.495 97 N N -0.199 118.222 118.700 -0.465 0.000 2.106 97 N HA -0.109 4.632 4.740 0.001 0.000 0.188 97 N C 1.770 177.060 175.510 -0.366 0.000 1.029 97 N CA 2.052 54.880 53.050 -0.370 0.000 0.848 97 N CB -0.331 37.942 38.487 -0.356 0.000 1.007 97 N HN 0.542 nan 8.380 nan 0.000 0.423 98 c N 0.651 118.982 118.600 -0.448 0.000 2.401 98 c HA -0.115 4.455 4.570 0.001 0.000 0.276 98 c C 2.139 176.101 174.090 -0.214 0.000 1.233 98 c CA 0.694 56.802 56.329 -0.368 0.000 1.753 98 c CB -0.898 41.403 42.510 -0.349 0.000 2.029 98 c HN 0.503 nan 8.230 nan 0.000 0.478 99 D N -0.107 120.164 120.400 -0.215 0.000 2.084 99 D HA -0.106 4.534 4.640 0.001 0.000 0.196 99 D C 2.355 178.578 176.300 -0.128 0.000 0.985 99 D CA 0.877 54.773 54.000 -0.174 0.000 0.826 99 D CB -0.563 40.203 40.800 -0.056 0.000 0.978 99 D HN 0.426 nan 8.370 nan 0.000 0.456 100 R N 0.761 121.144 120.500 -0.195 0.000 2.096 100 R HA -0.139 4.202 4.340 0.001 0.000 0.240 100 R C 1.742 177.953 176.300 -0.149 0.000 1.139 100 R CA 1.636 57.638 56.100 -0.163 0.000 0.952 100 R CB -0.284 29.917 30.300 -0.165 0.000 0.854 100 R HN 0.256 nan 8.270 nan 0.000 0.436 101 N N -0.266 118.335 118.700 -0.166 0.000 2.120 101 N HA -0.155 4.585 4.740 0.001 0.000 0.188 101 N C 1.831 177.237 175.510 -0.173 0.000 1.024 101 N CA 1.036 53.996 53.050 -0.149 0.000 0.852 101 N CB -0.141 38.256 38.487 -0.151 0.000 1.003 101 N HN 0.291 nan 8.380 nan 0.000 0.424 102 A N 1.545 124.225 122.820 -0.234 0.000 1.851 102 A HA -0.091 4.230 4.320 0.001 0.000 0.216 102 A C 2.389 179.601 177.584 -0.620 0.000 1.195 102 A CA 1.828 53.597 52.037 -0.447 0.000 0.622 102 A CB -1.193 17.421 19.000 -0.644 0.000 0.831 102 A HN 0.330 nan 8.150 nan 0.000 0.444 103 A N -0.118 122.450 122.820 -0.421 0.000 1.881 103 A HA -0.243 4.078 4.320 0.001 0.000 0.219 103 A C 2.173 179.642 177.584 -0.192 0.000 1.215 103 A CA 1.978 53.796 52.037 -0.366 0.000 0.648 103 A CB -0.864 17.999 19.000 -0.228 0.000 0.832 103 A HN 0.529 nan 8.150 nan 0.000 0.455 104 I N -1.106 119.388 120.570 -0.126 0.000 2.264 104 I HA -0.317 3.854 4.170 0.001 0.000 0.248 104 I C 2.692 178.803 176.117 -0.010 0.000 1.111 104 I CA 1.393 62.661 61.300 -0.054 0.000 1.382 104 I CB -0.257 37.710 38.000 -0.054 0.000 1.060 104 I HN 0.616 nan 8.210 nan 0.000 0.418 105 c N 0.437 119.020 118.600 -0.028 0.000 2.429 105 c HA -0.199 4.372 4.570 0.001 0.000 0.277 105 c C 2.775 176.996 174.090 0.218 0.000 1.262 105 c CA 0.553 56.920 56.329 0.064 0.000 1.733 105 c CB -1.066 41.474 42.510 0.051 0.000 2.010 105 c HN 0.440 nan 8.230 nan 0.000 0.483 106 F N 2.146 122.060 119.950 -0.060 0.000 2.171 106 F HA -0.060 4.467 4.527 0.001 0.000 0.300 106 F C 2.874 178.673 175.800 -0.002 0.000 1.090 106 F CA 1.679 59.644 58.000 -0.059 0.000 1.293 106 F CB -1.447 37.402 39.000 -0.252 0.000 1.013 106 F HN 0.408 nan 8.300 nan 0.000 0.486 107 S N -0.424 115.379 115.700 0.173 0.000 2.474 107 S HA -0.132 4.338 4.470 0.001 0.000 0.235 107 S C 1.507 176.160 174.600 0.088 0.000 0.997 107 S CA 0.818 59.083 58.200 0.107 0.000 0.949 107 S CB -0.421 62.812 63.200 0.054 0.000 0.766 107 S HN 0.434 nan 8.310 nan 0.000 0.517 108 K N 0.718 121.173 120.400 0.092 0.000 2.355 108 K HA 0.455 4.775 4.320 0.001 0.000 0.198 108 K C 0.332 176.978 176.600 0.077 0.000 1.039 108 K CA 0.280 56.609 56.287 0.070 0.000 1.075 108 K CB 0.733 33.265 32.500 0.053 0.000 0.870 108 K HN 0.396 nan 8.250 nan 0.000 0.540 109 A N 3.001 125.879 122.820 0.097 0.000 2.301 109 A HA 0.450 4.771 4.320 0.001 0.000 0.312 109 A C -2.451 175.178 177.584 0.076 0.000 1.182 109 A CA -1.471 50.615 52.037 0.081 0.000 0.826 109 A CB 0.160 19.208 19.000 0.080 0.000 1.134 109 A HN -0.082 nan 8.150 nan 0.000 0.501 110 P HA 0.267 nan 4.420 nan 0.000 0.281 110 P C -1.338 176.016 177.300 0.090 0.000 1.249 110 P CA -0.137 63.014 63.100 0.085 0.000 0.810 110 P CB 0.435 32.177 31.700 0.070 0.000 1.008 111 Y N 1.605 121.892 120.300 -0.022 0.000 2.353 111 Y HA 0.315 4.865 4.550 0.001 0.000 0.340 111 Y C 0.188 176.105 175.900 0.029 0.000 0.972 111 Y CA -0.354 57.726 58.100 -0.033 0.000 1.157 111 Y CB 0.661 39.047 38.460 -0.125 0.000 1.157 111 Y HN 0.336 nan 8.280 nan 0.000 0.495 112 N N 5.442 124.076 118.700 -0.110 0.000 2.609 112 N HA 0.154 4.894 4.740 0.001 0.000 0.234 112 N C 0.422 175.777 175.510 -0.257 0.000 1.001 112 N CA -0.399 52.549 53.050 -0.170 0.000 0.926 112 N CB 0.600 38.858 38.487 -0.381 0.000 1.130 112 N HN 0.695 nan 8.380 nan 0.000 0.510 113 K N 1.359 121.745 120.400 -0.022 0.000 2.242 113 K HA -0.267 4.053 4.320 0.001 0.000 0.206 113 K C 1.026 177.545 176.600 -0.135 0.000 1.045 113 K CA 1.344 57.649 56.287 0.031 0.000 0.930 113 K CB 0.094 32.630 32.500 0.061 0.000 0.726 113 K HN 0.584 nan 8.250 nan 0.000 0.462 114 E N -0.096 119.942 120.200 -0.269 0.000 2.338 114 E HA -0.125 4.226 4.350 0.001 0.000 0.197 114 E C 1.191 177.604 176.600 -0.311 0.000 1.007 114 E CA 0.989 57.207 56.400 -0.304 0.000 0.849 114 E CB 0.090 29.595 29.700 -0.325 0.000 0.774 114 E HN 0.523 nan 8.360 nan 0.000 0.506 115 H N -1.125 117.712 119.070 -0.389 0.000 2.582 115 H HA 0.162 4.718 4.556 0.001 0.000 0.269 115 H C 0.409 175.322 175.328 -0.692 0.000 0.962 115 H CA -0.313 55.344 56.048 -0.651 0.000 1.230 115 H CB 0.442 29.634 29.762 -0.951 0.000 1.445 115 H HN -0.204 nan 8.280 nan 0.000 0.528 116 K N 2.010 122.185 120.400 -0.375 0.000 2.453 116 K HA -0.089 4.232 4.320 0.001 0.000 0.280 116 K C -0.161 176.367 176.600 -0.121 0.000 1.045 116 K CA 0.324 56.526 56.287 -0.142 0.000 1.059 116 K CB 0.157 32.687 32.500 0.049 0.000 0.901 116 K HN 0.435 nan 8.250 nan 0.000 0.475 117 N N 1.258 119.903 118.700 -0.091 0.000 2.758 117 N HA -0.221 4.520 4.740 0.001 0.000 0.248 117 N C -0.398 175.031 175.510 -0.136 0.000 1.076 117 N CA 0.305 53.305 53.050 -0.083 0.000 0.696 117 N CB -0.992 37.465 38.487 -0.051 0.000 0.979 117 N HN 0.379 nan 8.380 nan 0.000 0.550 118 L N 0.574 121.685 121.223 -0.186 0.000 2.479 118 L HA 0.146 4.486 4.340 0.001 0.000 0.270 118 L C 0.758 177.507 176.870 -0.201 0.000 1.236 118 L CA 0.443 55.130 54.840 -0.255 0.000 0.823 118 L CB 0.313 42.205 42.059 -0.280 0.000 1.098 118 L HN 0.280 nan 8.230 nan 0.000 0.500 119 D N 0.618 120.863 120.400 -0.257 0.000 2.767 119 D HA 0.121 4.762 4.640 0.001 0.000 0.241 119 D C 1.290 177.594 176.300 0.006 0.000 1.187 119 D CA 0.197 54.134 54.000 -0.105 0.000 0.999 119 D CB 0.284 41.041 40.800 -0.072 0.000 1.042 119 D HN 0.715 nan 8.370 nan 0.000 0.510 120 T N 0.921 115.467 114.554 -0.013 0.000 2.634 120 T HA -0.341 4.009 4.350 0.001 0.000 0.256 120 T C 1.560 176.276 174.700 0.026 0.000 1.131 120 T CA 1.593 63.694 62.100 0.001 0.000 1.149 120 T CB -0.111 68.742 68.868 -0.025 0.000 0.849 120 T HN 0.385 nan 8.240 nan 0.000 0.457 121 K N -0.036 120.375 120.400 0.019 0.000 2.585 121 K HA -0.013 4.308 4.320 0.001 0.000 0.194 121 K C 1.862 178.486 176.600 0.041 0.000 1.037 121 K CA 0.647 56.947 56.287 0.021 0.000 0.964 121 K CB 0.174 32.682 32.500 0.012 0.000 0.787 121 K HN 0.095 nan 8.250 nan 0.000 0.488 122 K N -1.853 118.596 120.400 0.083 0.000 2.703 122 K HA 0.114 4.435 4.320 0.001 0.000 0.196 122 K C 1.076 177.752 176.600 0.127 0.000 1.457 122 K CA 0.556 56.913 56.287 0.116 0.000 1.115 122 K CB 0.054 32.658 32.500 0.173 0.000 1.661 122 K HN 0.036 nan 8.250 nan 0.000 0.552 123 Y N 0.310 120.586 120.300 -0.039 0.000 2.511 123 Y HA 0.058 4.608 4.550 0.001 0.000 0.279 123 Y C 0.925 176.793 175.900 -0.052 0.000 1.157 123 Y CA -0.173 57.898 58.100 -0.048 0.000 1.300 123 Y CB 0.608 39.027 38.460 -0.067 0.000 1.052 123 Y HN -0.048 nan 8.280 nan 0.000 0.529 124 c N 0.000 118.645 118.600 0.075 0.000 2.653 124 c HA 0.000 4.571 4.570 0.001 0.000 0.325 124 c CA 0.000 56.341 56.329 0.020 0.000 1.963 124 c CB 0.000 42.498 42.510 -0.021 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568