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 2b04_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGXXXXX XFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT 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 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 L N 0.702 122.092 121.223 0.277 0.000 2.081 2 L HA -0.110 4.232 4.340 0.002 0.000 0.212 2 L C 2.234 179.255 176.870 0.252 0.000 1.080 2 L CA 3.323 58.336 54.840 0.288 0.000 0.754 2 L CB -0.517 41.532 42.059 -0.018 0.000 0.893 2 L HN 0.943 nan 8.230 nan 0.000 0.433 3 W N -0.735 120.650 121.300 0.142 0.000 2.436 3 W HA -0.108 4.552 4.660 0.001 0.000 0.284 3 W C 1.798 178.411 176.519 0.157 0.000 1.225 3 W CA 0.750 58.170 57.345 0.125 0.000 1.271 3 W CB -1.123 28.386 29.460 0.081 0.000 1.114 3 W HN 0.328 nan 8.180 nan 0.000 0.559 4 Q N 0.109 119.462 119.800 -0.746 0.000 2.083 4 Q HA -0.158 4.183 4.340 0.002 0.000 0.198 4 Q C 2.218 178.135 176.000 -0.139 0.000 0.969 4 Q CA 1.655 57.030 55.803 -0.713 0.000 0.838 4 Q CB -0.733 27.389 28.738 -1.026 0.000 0.900 4 Q HN 0.150 nan 8.270 nan 0.000 0.436 5 F N 2.025 121.897 119.950 -0.129 0.000 2.154 5 F HA -0.200 4.328 4.527 0.002 0.000 0.301 5 F C 2.003 177.824 175.800 0.034 0.000 1.087 5 F CA 1.492 59.496 58.000 0.008 0.000 1.274 5 F CB -0.069 39.035 39.000 0.174 0.000 1.009 5 F HN -0.108 nan 8.300 nan 0.000 0.485 6 R N -0.568 119.977 120.500 0.075 0.000 2.081 6 R HA -0.126 4.215 4.340 0.002 0.000 0.235 6 R C 2.425 178.786 176.300 0.103 0.000 1.131 6 R CA 1.704 57.863 56.100 0.098 0.000 0.960 6 R CB -0.671 29.788 30.300 0.265 0.000 0.856 6 R HN 0.195 nan 8.270 nan 0.000 0.436 7 S N 0.660 116.439 115.700 0.131 0.000 2.406 7 S HA -0.100 4.371 4.470 0.002 0.000 0.228 7 S C 1.796 176.480 174.600 0.141 0.000 1.020 7 S CA 0.936 59.243 58.200 0.178 0.000 0.965 7 S CB -0.059 63.317 63.200 0.293 0.000 0.798 7 S HN 0.287 nan 8.310 nan 0.000 0.488 8 M N 1.188 120.782 119.600 -0.010 0.000 2.117 8 M HA -0.075 4.406 4.480 0.002 0.000 0.262 8 M C 1.710 177.979 176.300 -0.052 0.000 1.065 8 M CA 1.576 56.802 55.300 -0.123 0.000 1.114 8 M CB -0.286 32.117 32.600 -0.328 0.000 1.361 8 M HN 0.252 nan 8.290 nan 0.000 0.408 9 I N 0.146 120.646 120.570 -0.118 0.000 2.226 9 I HA -0.310 3.862 4.170 0.002 0.000 0.245 9 I C 2.066 178.199 176.117 0.026 0.000 1.100 9 I CA 1.389 62.640 61.300 -0.083 0.000 1.374 9 I CB -0.418 37.463 38.000 -0.197 0.000 1.057 9 I HN 0.273 nan 8.210 nan 0.000 0.413 10 K N -0.073 120.365 120.400 0.063 0.000 2.211 10 K HA -0.162 4.159 4.320 0.002 0.000 0.203 10 K C 2.256 178.894 176.600 0.065 0.000 1.050 10 K CA 1.233 57.563 56.287 0.072 0.000 0.945 10 K CB -0.336 32.209 32.500 0.076 0.000 0.732 10 K HN 0.469 nan 8.250 nan 0.000 0.451 11 c N 0.598 119.247 118.600 0.082 0.000 2.457 11 c HA 0.095 4.666 4.570 0.002 0.000 0.278 11 c C 2.719 176.846 174.090 0.061 0.000 1.309 11 c CA 0.990 57.374 56.329 0.091 0.000 1.735 11 c CB -0.677 41.926 42.510 0.155 0.000 1.992 11 c HN 0.479 nan 8.230 nan 0.000 0.493 12 A N -0.042 122.804 122.820 0.045 0.000 2.016 12 A HA 0.326 4.647 4.320 0.002 0.000 0.217 12 A C 1.096 178.698 177.584 0.030 0.000 1.162 12 A CA 0.955 53.009 52.037 0.029 0.000 0.662 12 A CB -0.360 18.646 19.000 0.011 0.000 0.812 12 A HN 0.665 nan 8.150 nan 0.000 0.450 13 I N 0.748 121.339 120.570 0.035 0.000 2.750 13 I HA 0.216 4.387 4.170 0.002 0.000 0.279 13 I C -2.788 173.342 176.117 0.022 0.000 1.206 13 I CA -1.968 59.349 61.300 0.028 0.000 1.101 13 I CB 1.328 39.347 38.000 0.032 0.000 1.431 13 I HN -0.056 nan 8.210 nan 0.000 0.551 14 P HA 0.059 nan 4.420 nan 0.000 0.260 14 P C 0.727 178.026 177.300 -0.001 0.000 1.172 14 P CA 0.967 64.076 63.100 0.014 0.000 0.760 14 P CB 0.421 32.129 31.700 0.014 0.000 0.773 23 N N 0.612 119.473 118.700 0.268 0.000 2.405 23 N HA 0.480 5.222 4.740 0.002 0.000 0.285 23 N C -1.226 174.389 175.510 0.175 0.000 1.262 23 N CA -1.062 52.097 53.050 0.181 0.000 0.773 23 N CB 1.085 39.670 38.487 0.162 0.000 1.490 23 N HN 0.401 nan 8.380 nan 0.000 0.486 24 N N 0.467 119.246 118.700 0.133 0.000 2.344 24 N HA 0.064 4.805 4.740 0.002 0.000 0.236 24 N C -1.210 174.414 175.510 0.191 0.000 1.279 24 N CA 0.580 53.705 53.050 0.125 0.000 0.882 24 N CB 0.184 38.718 38.487 0.077 0.000 1.110 24 N HN 0.471 nan 8.380 nan 0.000 0.436 25 Y N -0.686 119.621 120.300 0.013 0.000 2.482 25 Y HA 0.429 4.981 4.550 0.003 0.000 0.334 25 Y C 0.517 176.410 175.900 -0.012 0.000 1.091 25 Y CA 0.330 58.428 58.100 -0.004 0.000 1.027 25 Y CB 0.832 39.274 38.460 -0.030 0.000 1.306 25 Y HN 0.830 nan 8.280 nan 0.000 0.446 26 G N 2.312 110.905 108.800 -0.344 0.000 2.575 26 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 26 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 26 G C 0.575 175.442 174.900 -0.055 0.000 1.264 26 G CA 0.108 45.084 45.100 -0.207 0.000 0.935 26 G HN 1.077 nan 8.290 nan 0.000 0.568 27 c N -1.303 117.294 118.600 -0.006 0.000 2.912 27 c HA 0.480 5.051 4.570 0.002 0.000 0.274 27 c C 1.708 175.586 174.090 -0.353 0.000 1.248 27 c CA 1.077 57.330 56.329 -0.127 0.000 1.694 27 c CB -0.941 41.516 42.510 -0.090 0.000 2.024 27 c HN 0.495 nan 8.230 nan 0.000 0.605 28 Y N -1.656 118.680 120.300 0.061 0.000 2.448 28 Y HA 0.250 4.802 4.550 0.002 0.000 0.257 28 Y C 1.242 177.203 175.900 0.102 0.000 1.089 28 Y CA -0.293 57.853 58.100 0.077 0.000 1.245 28 Y CB 0.004 38.509 38.460 0.075 0.000 1.282 28 Y HN 0.082 nan 8.280 nan 0.000 0.529 29 c N 2.407 121.138 118.600 0.219 0.000 2.218 29 c HA 0.729 5.300 4.570 0.002 0.000 0.353 29 c C 1.062 175.219 174.090 0.112 0.000 1.070 29 c CA 0.206 56.630 56.329 0.160 0.000 1.497 29 c CB -1.494 41.094 42.510 0.129 0.000 1.951 29 c HN 0.704 nan 8.230 nan 0.000 0.493 30 G N 2.349 111.215 108.800 0.110 0.000 2.345 30 G HA2 0.237 4.198 3.960 0.002 0.000 0.285 30 G HA3 0.237 4.198 3.960 0.002 0.000 0.285 30 G C -1.445 173.512 174.900 0.095 0.000 1.297 30 G CA -0.978 44.170 45.100 0.081 0.000 0.875 30 G HN 0.432 nan 8.290 nan 0.000 0.506 31 L N 1.692 122.958 121.223 0.072 0.000 2.367 31 L HA 0.473 4.814 4.340 0.002 0.000 0.275 31 L C 1.578 178.484 176.870 0.060 0.000 1.129 31 L CA 1.248 56.139 54.840 0.086 0.000 0.839 31 L CB 0.356 42.456 42.059 0.068 0.000 1.133 31 L HN 1.940 nan 8.230 nan 0.000 0.453 32 G N 3.000 111.850 108.800 0.083 0.000 2.547 32 G HA2 0.080 4.041 3.960 0.002 0.000 0.271 32 G HA3 0.080 4.041 3.960 0.002 0.000 0.271 32 G C 0.034 174.927 174.900 -0.012 0.000 1.209 32 G CA -0.281 44.849 45.100 0.050 0.000 0.959 32 G HN 1.367 nan 8.290 nan 0.000 0.563 33 G N -2.469 106.241 108.800 -0.150 0.000 2.350 33 G HA2 0.700 4.661 3.960 0.002 0.000 0.305 33 G HA3 0.700 4.661 3.960 0.002 0.000 0.305 33 G C -0.561 174.027 174.900 -0.519 0.000 1.479 33 G CA 0.908 45.670 45.100 -0.564 0.000 0.949 33 G HN 2.794 nan 8.290 nan 0.000 0.651 34 S N -0.906 114.374 115.700 -0.699 0.000 2.588 34 S HA 0.982 5.454 4.470 0.002 0.000 0.269 34 S C 0.795 175.328 174.600 -0.112 0.000 1.157 34 S CA 0.497 58.553 58.200 -0.242 0.000 0.824 34 S CB 1.351 64.472 63.200 -0.131 0.000 1.126 34 S HN 2.966 nan 8.310 nan 0.000 0.464 35 G N 1.146 109.984 108.800 0.063 0.000 2.566 35 G HA2 -0.103 3.858 3.960 0.002 0.000 0.280 35 G HA3 -0.103 3.858 3.960 0.002 0.000 0.280 35 G C -0.189 174.858 174.900 0.243 0.000 1.225 35 G CA 0.166 45.333 45.100 0.111 0.000 0.966 35 G HN 1.604 nan 8.290 nan 0.000 0.560 36 T N 3.484 118.154 114.554 0.193 0.000 2.855 36 T HA 0.633 4.984 4.350 0.002 0.000 0.281 36 T C -2.423 172.405 174.700 0.213 0.000 1.007 36 T CA -0.532 61.682 62.100 0.191 0.000 1.009 36 T CB 1.980 70.902 68.868 0.090 0.000 0.983 36 T HN 0.508 nan 8.240 nan 0.000 0.455 37 P HA 0.042 nan 4.420 nan 0.000 0.266 37 P C 1.067 178.390 177.300 0.038 0.000 1.195 37 P CA -0.289 62.904 63.100 0.155 0.000 0.768 37 P CB 0.457 32.185 31.700 0.047 0.000 0.838 38 V N -0.533 119.351 119.914 -0.051 0.000 2.725 38 V HA 0.061 4.183 4.120 0.002 0.000 0.247 38 V C 0.476 176.456 176.094 -0.190 0.000 1.058 38 V CA 1.518 63.701 62.300 -0.195 0.000 1.080 38 V CB -1.011 30.505 31.823 -0.511 0.000 0.713 38 V HN 0.589 nan 8.190 nan 0.000 0.465 39 D N -1.713 118.614 120.400 -0.122 0.000 2.895 39 D HA 0.206 4.847 4.640 0.002 0.000 0.320 39 D C 1.013 177.339 176.300 0.042 0.000 1.249 39 D CA -0.123 53.865 54.000 -0.019 0.000 0.997 39 D CB 0.978 41.792 40.800 0.024 0.000 1.430 39 D HN -0.019 nan 8.370 nan 0.000 0.558 40 E N -1.006 119.231 120.200 0.062 0.000 2.047 40 E HA -0.134 4.217 4.350 0.002 0.000 0.191 40 E C 1.892 178.543 176.600 0.084 0.000 0.987 40 E CA 0.746 57.183 56.400 0.060 0.000 0.799 40 E CB -0.051 29.682 29.700 0.055 0.000 0.752 40 E HN 0.375 nan 8.360 nan 0.000 0.449 41 L N 1.478 122.756 121.223 0.093 0.000 2.046 41 L HA -0.172 4.169 4.340 0.002 0.000 0.208 41 L C 1.842 178.788 176.870 0.126 0.000 1.077 41 L CA 2.122 57.003 54.840 0.068 0.000 0.747 41 L CB -0.455 41.502 42.059 -0.169 0.000 0.896 41 L HN 0.141 nan 8.230 nan 0.000 0.432 42 D N -0.967 119.547 120.400 0.190 0.000 2.264 42 D HA -0.139 4.503 4.640 0.002 0.000 0.208 42 D C 2.229 178.620 176.300 0.153 0.000 0.966 42 D CA 0.852 54.987 54.000 0.225 0.000 0.864 42 D CB 0.112 41.025 40.800 0.188 0.000 0.933 42 D HN 0.314 nan 8.370 nan 0.000 0.499 43 R N -0.895 119.659 120.500 0.091 0.000 2.127 43 R HA 0.050 4.391 4.340 0.002 0.000 0.217 43 R C 2.362 178.683 176.300 0.036 0.000 1.074 43 R CA 0.585 56.699 56.100 0.023 0.000 0.991 43 R CB -0.238 30.066 30.300 0.006 0.000 0.895 43 R HN 0.260 nan 8.270 nan 0.000 0.450 44 c N -0.213 118.450 118.600 0.105 0.000 2.429 44 c HA -0.135 4.436 4.570 0.002 0.000 0.277 44 c C 2.812 177.008 174.090 0.177 0.000 1.262 44 c CA 0.359 56.751 56.329 0.106 0.000 1.733 44 c CB -0.698 41.949 42.510 0.229 0.000 2.010 44 c HN 0.612 nan 8.230 nan 0.000 0.483 45 c N -0.041 118.738 118.600 0.300 0.000 2.466 45 c HA -0.098 4.474 4.570 0.002 0.000 0.278 45 c C 2.672 176.878 174.090 0.193 0.000 1.288 45 c CA 0.957 57.477 56.329 0.317 0.000 1.722 45 c CB -1.373 41.325 42.510 0.313 0.000 2.017 45 c HN 0.663 nan 8.230 nan 0.000 0.488 46 E N 0.852 121.079 120.200 0.045 0.000 2.058 46 E HA -0.215 4.136 4.350 0.002 0.000 0.194 46 E C 1.935 178.446 176.600 -0.149 0.000 0.997 46 E CA 1.822 58.060 56.400 -0.270 0.000 0.801 46 E CB -0.136 29.167 29.700 -0.663 0.000 0.746 46 E HN 0.575 nan 8.360 nan 0.000 0.450 47 T N 0.197 114.702 114.554 -0.083 0.000 2.759 47 T HA -0.201 4.150 4.350 0.002 0.000 0.269 47 T C 1.656 176.339 174.700 -0.029 0.000 1.042 47 T CA 1.421 63.484 62.100 -0.062 0.000 1.140 47 T CB -0.467 68.368 68.868 -0.054 0.000 0.864 47 T HN 0.374 nan 8.240 nan 0.000 0.455 48 H N 0.899 119.903 119.070 -0.110 0.000 2.326 48 H HA -0.105 4.452 4.556 0.002 0.000 0.301 48 H C 1.850 177.052 175.328 -0.209 0.000 1.081 48 H CA 1.555 57.492 56.048 -0.184 0.000 1.334 48 H CB -0.013 29.640 29.762 -0.181 0.000 1.385 48 H HN 0.222 nan 8.280 nan 0.000 0.504 49 D N 0.398 120.729 120.400 -0.115 0.000 2.116 49 D HA -0.155 4.487 4.640 0.002 0.000 0.193 49 D C 1.923 178.180 176.300 -0.070 0.000 0.998 49 D CA 1.014 54.952 54.000 -0.103 0.000 0.836 49 D CB -0.372 40.481 40.800 0.089 0.000 0.951 49 D HN 0.411 nan 8.370 nan 0.000 0.449 50 N N -0.235 118.432 118.700 -0.054 0.000 2.309 50 N HA -0.114 4.628 4.740 0.002 0.000 0.182 50 N C 1.862 177.380 175.510 0.014 0.000 1.018 50 N CA 0.345 53.383 53.050 -0.021 0.000 0.876 50 N CB -0.626 37.837 38.487 -0.041 0.000 0.972 50 N HN 0.252 nan 8.380 nan 0.000 0.434 51 c N 0.271 118.867 118.600 -0.007 0.000 2.457 51 c HA -0.037 4.534 4.570 0.002 0.000 0.278 51 c C 2.402 176.617 174.090 0.208 0.000 1.309 51 c CA 0.179 56.556 56.329 0.081 0.000 1.735 51 c CB -1.271 41.225 42.510 -0.022 0.000 1.992 51 c HN 0.320 nan 8.230 nan 0.000 0.493 52 Y N 0.909 121.073 120.300 -0.228 0.000 2.263 52 Y HA -0.010 4.541 4.550 0.002 0.000 0.292 52 Y C 2.726 178.540 175.900 -0.143 0.000 1.130 52 Y CA 1.414 59.352 58.100 -0.271 0.000 1.179 52 Y CB -0.794 37.389 38.460 -0.460 0.000 0.998 52 Y HN 0.309 nan 8.280 nan 0.000 0.532 53 R N 0.276 120.815 120.500 0.065 0.000 2.091 53 R HA -0.168 4.173 4.340 0.002 0.000 0.238 53 R C 1.525 177.829 176.300 0.006 0.000 1.136 53 R CA 1.820 57.938 56.100 0.030 0.000 0.959 53 R CB -0.154 30.166 30.300 0.033 0.000 0.856 53 R HN 0.312 nan 8.270 nan 0.000 0.437 54 D N -0.137 120.284 120.400 0.034 0.000 2.183 54 D HA -0.091 4.550 4.640 0.002 0.000 0.203 54 D C 1.667 177.833 176.300 -0.223 0.000 0.969 54 D CA 1.190 55.189 54.000 -0.002 0.000 0.842 54 D CB -0.090 40.815 40.800 0.174 0.000 0.957 54 D HN 0.316 nan 8.370 nan 0.000 0.484 55 A N 1.462 124.125 122.820 -0.262 0.000 1.902 55 A HA -0.202 4.119 4.320 0.002 0.000 0.217 55 A C 2.073 179.569 177.584 -0.145 0.000 1.181 55 A CA 1.307 53.051 52.037 -0.489 0.000 0.623 55 A CB -0.333 18.492 19.000 -0.290 0.000 0.818 55 A HN 0.131 nan 8.150 nan 0.000 0.443 56 K N -0.240 120.132 120.400 -0.046 0.000 2.097 56 K HA -0.111 4.210 4.320 0.002 0.000 0.205 56 K C 1.522 178.091 176.600 -0.051 0.000 1.050 56 K CA 1.535 57.837 56.287 0.025 0.000 0.938 56 K CB -0.311 32.204 32.500 0.025 0.000 0.718 56 K HN 0.610 nan 8.250 nan 0.000 0.442 57 N N 0.755 119.405 118.700 -0.084 0.000 2.459 57 N HA -0.030 4.711 4.740 0.002 0.000 0.181 57 N C -0.185 175.252 175.510 -0.121 0.000 1.046 57 N CA -0.107 52.892 53.050 -0.084 0.000 0.904 57 N CB -0.039 38.410 38.487 -0.064 0.000 0.964 57 N HN 0.048 nan 8.380 nan 0.000 0.444 58 L N 2.692 123.801 121.223 -0.191 0.000 2.654 58 L HA -0.058 4.284 4.340 0.002 0.000 0.271 58 L C 1.183 177.956 176.870 -0.161 0.000 1.169 58 L CA -0.366 54.347 54.840 -0.211 0.000 0.947 58 L CB 0.320 42.190 42.059 -0.315 0.000 1.232 58 L HN 0.300 nan 8.230 nan 0.000 0.486 59 D N 0.866 121.194 120.400 -0.120 0.000 2.263 59 D HA -0.170 4.471 4.640 0.002 0.000 0.208 59 D C 1.479 177.710 176.300 -0.115 0.000 0.971 59 D CA 1.397 55.337 54.000 -0.101 0.000 0.867 59 D CB 0.012 40.769 40.800 -0.072 0.000 0.929 59 D HN 0.615 nan 8.370 nan 0.000 0.492 60 S N -0.812 114.811 115.700 -0.129 0.000 2.548 60 S HA 0.137 4.608 4.470 0.002 0.000 0.215 60 S C 0.867 175.351 174.600 -0.194 0.000 0.976 60 S CA -0.565 57.556 58.200 -0.132 0.000 0.908 60 S CB -0.236 62.903 63.200 -0.101 0.000 0.781 60 S HN 0.250 nan 8.310 nan 0.000 0.519 61 c N 1.887 120.327 118.600 -0.266 0.000 2.417 61 c HA 0.848 5.419 4.570 0.002 0.000 0.324 61 c C -0.114 173.667 174.090 -0.515 0.000 1.240 61 c CA -0.877 55.175 56.329 -0.463 0.000 1.632 61 c CB 1.062 43.233 42.510 -0.564 0.000 2.241 61 c HN 0.409 nan 8.230 nan 0.000 0.499 62 K N 2.455 122.475 120.400 -0.632 0.000 2.668 62 K HA 0.600 4.921 4.320 0.002 0.000 0.246 62 K C -1.309 175.001 176.600 -0.484 0.000 0.976 62 K CA -0.145 55.889 56.287 -0.423 0.000 0.902 62 K CB 0.169 32.539 32.500 -0.217 0.000 1.172 62 K HN 0.498 nan 8.250 nan 0.000 0.452 63 F N 2.684 122.600 119.950 -0.057 0.000 2.380 63 F HA 0.410 4.938 4.527 0.002 0.000 0.321 63 F C 0.551 176.342 175.800 -0.014 0.000 1.103 63 F CA -1.211 56.764 58.000 -0.040 0.000 1.067 63 F CB 0.555 39.517 39.000 -0.063 0.000 1.265 63 F HN 0.269 nan 8.300 nan 0.000 0.517 64 L N 1.862 123.210 121.223 0.208 0.000 2.499 64 L HA 0.139 4.480 4.340 0.002 0.000 0.273 64 L C 0.534 177.479 176.870 0.125 0.000 1.195 64 L CA 0.285 55.201 54.840 0.127 0.000 0.882 64 L CB 0.081 42.210 42.059 0.116 0.000 1.133 64 L HN 0.543 nan 8.230 nan 0.000 0.483 65 V N 4.091 124.060 119.914 0.090 0.000 4.112 65 V HA -0.332 3.789 4.120 0.002 0.000 0.233 65 V C 0.746 176.897 176.094 0.095 0.000 0.458 65 V CA 1.055 63.405 62.300 0.082 0.000 0.909 65 V CB -2.307 29.566 31.823 0.083 0.000 0.963 65 V HN 1.085 nan 8.190 nan 0.000 1.260 66 D N 0.359 120.826 120.400 0.112 0.000 2.702 66 D HA -0.219 4.422 4.640 0.002 0.000 0.233 66 D C 0.246 176.617 176.300 0.119 0.000 1.164 66 D CA 1.635 55.712 54.000 0.129 0.000 0.638 66 D CB -0.707 40.142 40.800 0.082 0.000 1.041 66 D HN 1.012 nan 8.370 nan 0.000 0.422 67 N N -0.293 118.477 118.700 0.116 0.000 2.448 67 N HA 0.252 4.994 4.740 0.002 0.000 0.279 67 N C -2.174 173.244 175.510 -0.153 0.000 1.025 67 N CA -1.946 51.129 53.050 0.041 0.000 0.898 67 N CB 1.842 40.404 38.487 0.126 0.000 1.303 67 N HN -0.321 nan 8.380 nan 0.000 0.495 68 P HA -0.110 nan 4.420 nan 0.000 0.219 68 P C 0.405 177.323 177.300 -0.636 0.000 1.146 68 P CA 0.908 63.272 63.100 -1.227 0.000 0.808 68 P CB 0.045 30.688 31.700 -1.763 0.000 0.779 69 Y N -0.085 120.106 120.300 -0.182 0.000 2.483 69 Y HA -0.143 4.408 4.550 0.001 0.000 0.291 69 Y C 2.317 178.228 175.900 0.019 0.000 1.143 69 Y CA 1.575 59.703 58.100 0.047 0.000 1.289 69 Y CB -1.572 36.992 38.460 0.173 0.000 0.983 69 Y HN 0.120 nan 8.280 nan 0.000 0.556 70 T N -2.976 111.660 114.554 0.136 0.000 3.043 70 T HA -0.043 4.308 4.350 0.002 0.000 0.263 70 T C 0.732 175.500 174.700 0.113 0.000 1.094 70 T CA 0.202 62.386 62.100 0.140 0.000 1.127 70 T CB -0.164 68.786 68.868 0.137 0.000 0.905 70 T HN 0.037 nan 8.240 nan 0.000 0.490 71 E N 2.497 122.722 120.200 0.042 0.000 2.265 71 E HA 0.293 4.644 4.350 0.002 0.000 0.272 71 E C -0.885 175.724 176.600 0.014 0.000 1.067 71 E CA -0.120 56.330 56.400 0.084 0.000 0.900 71 E CB 0.301 30.049 29.700 0.081 0.000 1.017 71 E HN 0.306 nan 8.360 nan 0.000 0.431 72 S N 4.528 120.243 115.700 0.025 0.000 2.525 72 S HA 0.477 4.948 4.470 0.002 0.000 0.278 72 S C -0.783 173.785 174.600 -0.053 0.000 1.234 72 S CA -0.628 57.499 58.200 -0.121 0.000 1.058 72 S CB 0.199 63.434 63.200 0.058 0.000 0.983 72 S HN 0.503 nan 8.310 nan 0.000 0.495 73 Y N -0.371 119.969 120.300 0.068 0.000 2.773 73 Y HA 0.829 5.380 4.550 0.001 0.000 0.323 73 Y C -0.085 175.882 175.900 0.113 0.000 1.183 73 Y CA -1.784 56.367 58.100 0.084 0.000 1.144 73 Y CB 0.477 38.975 38.460 0.064 0.000 1.340 73 Y HN 0.449 nan 8.280 nan 0.000 0.531 74 S N 0.734 116.699 115.700 0.441 0.000 2.449 74 S HA 0.687 5.158 4.470 0.002 0.000 0.310 74 S C -1.581 173.255 174.600 0.393 0.000 1.096 74 S CA -0.451 57.938 58.200 0.316 0.000 1.095 74 S CB -0.176 63.126 63.200 0.171 0.000 1.007 74 S HN 0.820 nan 8.310 nan 0.000 0.474 75 Y N 1.705 122.125 120.300 0.201 0.000 2.571 75 Y HA 0.779 5.330 4.550 0.003 0.000 0.341 75 Y C -0.801 175.154 175.900 0.092 0.000 1.076 75 Y CA -0.931 57.249 58.100 0.133 0.000 1.029 75 Y CB 0.951 39.513 38.460 0.170 0.000 1.308 75 Y HN 0.571 nan 8.280 nan 0.000 0.461 76 S N 1.781 117.432 115.700 -0.082 0.000 2.599 76 S HA 0.737 5.208 4.470 0.002 0.000 0.294 76 S C -1.434 173.173 174.600 0.011 0.000 1.094 76 S CA -0.747 57.353 58.200 -0.167 0.000 0.931 76 S CB 1.556 64.719 63.200 -0.062 0.000 1.093 76 S HN 1.286 nan 8.310 nan 0.000 0.488 77 c N 2.692 121.284 118.600 -0.013 0.000 2.397 77 c HA 0.803 5.374 4.570 0.002 0.000 0.325 77 c C 1.057 175.170 174.090 0.037 0.000 1.201 77 c CA 0.318 56.691 56.329 0.073 0.000 1.377 77 c CB 0.375 42.965 42.510 0.133 0.000 2.038 77 c HN 1.165 nan 8.230 nan 0.000 0.457 78 S N 4.626 120.349 115.700 0.039 0.000 3.171 78 S HA 0.311 4.782 4.470 0.002 0.000 0.170 78 S C 0.196 174.812 174.600 0.028 0.000 0.773 78 S CA 0.065 58.281 58.200 0.026 0.000 1.114 78 S CB -0.297 62.915 63.200 0.021 0.000 0.657 78 S HN 0.726 nan 8.310 nan 0.000 0.624 79 N N 2.129 120.844 118.700 0.024 0.000 3.083 79 N HA 0.322 5.063 4.740 0.002 0.000 0.260 79 N C -0.030 175.495 175.510 0.025 0.000 1.163 79 N CA 0.743 53.806 53.050 0.022 0.000 1.060 79 N CB 0.355 38.851 38.487 0.015 0.000 1.345 79 N HN 0.793 nan 8.380 nan 0.000 0.515 80 T N -2.557 112.017 114.554 0.034 0.000 7.714 80 T HA -0.348 4.003 4.350 0.002 0.000 0.312 80 T C 0.155 174.877 174.700 0.037 0.000 1.937 80 T CA 1.412 63.534 62.100 0.037 0.000 2.886 80 T CB -1.828 67.056 68.868 0.026 0.000 2.426 80 T HN 0.469 nan 8.240 nan 0.000 1.226 81 E N 0.809 121.032 120.200 0.038 0.000 2.200 81 E HA 0.665 5.016 4.350 0.002 0.000 0.283 81 E C -0.066 176.570 176.600 0.059 0.000 1.015 81 E CA -0.921 55.499 56.400 0.035 0.000 0.819 81 E CB 0.529 30.244 29.700 0.025 0.000 1.081 81 E HN 0.650 nan 8.360 nan 0.000 0.397 82 I N 3.781 124.386 120.570 0.058 0.000 2.392 82 I HA 0.356 4.527 4.170 0.002 0.000 0.295 82 I C -0.348 175.815 176.117 0.076 0.000 0.985 82 I CA -0.556 60.803 61.300 0.100 0.000 1.221 82 I CB 1.985 40.022 38.000 0.060 0.000 1.366 82 I HN 0.456 nan 8.210 nan 0.000 0.467 83 T N 4.283 118.909 114.554 0.120 0.000 2.949 83 T HA 0.262 4.613 4.350 0.002 0.000 0.300 83 T C -0.632 174.128 174.700 0.099 0.000 0.988 83 T CA -0.370 61.773 62.100 0.072 0.000 0.993 83 T CB 0.891 69.789 68.868 0.050 0.000 0.984 83 T HN 0.485 nan 8.240 nan 0.000 0.442 84 c N 3.924 122.546 118.600 0.037 0.000 2.514 84 c HA 0.340 4.911 4.570 0.002 0.000 0.392 84 c C 1.233 175.347 174.090 0.039 0.000 1.294 84 c CA -0.883 55.459 56.329 0.021 0.000 1.957 84 c CB -0.574 41.883 42.510 -0.088 0.000 2.541 84 c HN 0.796 nan 8.230 nan 0.000 0.569 85 N N 1.647 120.392 118.700 0.076 0.000 2.483 85 N HA -0.038 4.704 4.740 0.002 0.000 0.264 85 N C 1.255 176.792 175.510 0.045 0.000 1.197 85 N CA 0.369 53.457 53.050 0.063 0.000 0.927 85 N CB 1.047 39.585 38.487 0.085 0.000 1.065 85 N HN 0.847 nan 8.380 nan 0.000 0.461 86 S N 3.147 118.866 115.700 0.032 0.000 2.507 86 S HA -0.046 4.425 4.470 0.002 0.000 0.235 86 S C 1.188 175.808 174.600 0.034 0.000 0.988 86 S CA 0.806 59.021 58.200 0.025 0.000 0.944 86 S CB 0.030 63.240 63.200 0.018 0.000 0.762 86 S HN 0.596 nan 8.310 nan 0.000 0.526 87 K N 1.174 121.600 120.400 0.043 0.000 2.459 87 K HA 0.176 4.497 4.320 0.002 0.000 0.193 87 K C 0.030 176.667 176.600 0.062 0.000 1.030 87 K CA -0.130 56.186 56.287 0.047 0.000 1.026 87 K CB -0.147 32.381 32.500 0.046 0.000 0.809 87 K HN 0.514 nan 8.250 nan 0.000 0.504 88 N N 2.381 121.125 118.700 0.074 0.000 2.454 88 N HA -0.057 4.684 4.740 0.002 0.000 0.254 88 N C -0.301 175.255 175.510 0.078 0.000 1.228 88 N CA -0.401 52.707 53.050 0.097 0.000 0.900 88 N CB 0.396 38.946 38.487 0.105 0.000 1.089 88 N HN 0.209 nan 8.380 nan 0.000 0.449 89 N N 0.979 119.730 118.700 0.085 0.000 2.399 89 N HA 0.142 4.883 4.740 0.002 0.000 0.250 89 N C 0.776 176.329 175.510 0.072 0.000 1.272 89 N CA -0.293 52.795 53.050 0.064 0.000 0.928 89 N CB 0.464 38.982 38.487 0.052 0.000 1.158 89 N HN 0.499 nan 8.380 nan 0.000 0.463 90 A N 0.381 123.233 122.820 0.054 0.000 1.927 90 A HA -0.242 4.079 4.320 0.002 0.000 0.220 90 A C 2.151 179.801 177.584 0.110 0.000 1.185 90 A CA 1.811 53.889 52.037 0.069 0.000 0.639 90 A CB -1.448 17.576 19.000 0.039 0.000 0.820 90 A HN 0.846 nan 8.150 nan 0.000 0.451 91 c N -1.060 117.591 118.600 0.084 0.000 2.446 91 c HA -0.056 4.515 4.570 0.002 0.000 0.277 91 c C 2.611 176.860 174.090 0.265 0.000 1.275 91 c CA 1.052 57.466 56.329 0.141 0.000 1.727 91 c CB -1.374 41.139 42.510 0.005 0.000 2.010 91 c HN 0.694 nan 8.230 nan 0.000 0.486 92 E N 1.053 121.382 120.200 0.215 0.000 2.150 92 E HA -0.106 4.245 4.350 0.002 0.000 0.193 92 E C 2.340 179.024 176.600 0.139 0.000 0.985 92 E CA 1.178 57.716 56.400 0.230 0.000 0.814 92 E CB -0.206 29.630 29.700 0.227 0.000 0.752 92 E HN 0.670 nan 8.360 nan 0.000 0.466 93 A N 0.742 123.625 122.820 0.106 0.000 1.930 93 A HA -0.169 4.152 4.320 0.002 0.000 0.217 93 A C 1.925 179.515 177.584 0.010 0.000 1.175 93 A CA 0.883 52.937 52.037 0.027 0.000 0.627 93 A CB -0.604 18.420 19.000 0.041 0.000 0.815 93 A HN 0.302 nan 8.150 nan 0.000 0.443 94 F N 0.715 120.639 119.950 -0.044 0.000 2.134 94 F HA -0.144 4.385 4.527 0.003 0.000 0.299 94 F C 1.982 177.710 175.800 -0.120 0.000 1.097 94 F CA 1.367 59.330 58.000 -0.062 0.000 1.264 94 F CB -0.010 38.977 39.000 -0.022 0.000 1.001 94 F HN 0.126 nan 8.300 nan 0.000 0.479 95 I N -0.600 120.056 120.570 0.145 0.000 2.252 95 I HA -0.291 3.880 4.170 0.002 0.000 0.245 95 I C 2.895 178.903 176.117 -0.181 0.000 1.102 95 I CA 1.121 62.386 61.300 -0.060 0.000 1.385 95 I CB -1.961 35.962 38.000 -0.130 0.000 1.064 95 I HN 0.354 nan 8.210 nan 0.000 0.414 96 c N 1.775 120.137 118.600 -0.396 0.000 2.413 96 c HA -0.171 4.400 4.570 0.002 0.000 0.276 96 c C 2.717 176.535 174.090 -0.454 0.000 1.248 96 c CA 1.108 56.907 56.329 -0.884 0.000 1.742 96 c CB -1.190 40.759 42.510 -0.934 0.000 2.017 96 c HN 0.506 nan 8.230 nan 0.000 0.481 97 N N -0.013 118.496 118.700 -0.318 0.000 2.244 97 N HA -0.095 4.646 4.740 0.002 0.000 0.183 97 N C 1.690 177.058 175.510 -0.237 0.000 1.016 97 N CA 1.659 54.547 53.050 -0.269 0.000 0.866 97 N CB -0.517 37.794 38.487 -0.292 0.000 0.980 97 N HN 0.598 nan 8.380 nan 0.000 0.430 98 c N 0.955 119.424 118.600 -0.218 0.000 2.446 98 c HA -0.062 4.509 4.570 0.002 0.000 0.277 98 c C 2.271 176.374 174.090 0.022 0.000 1.275 98 c CA 0.324 56.597 56.329 -0.093 0.000 1.727 98 c CB -0.732 41.779 42.510 0.003 0.000 2.010 98 c HN 0.407 nan 8.230 nan 0.000 0.486 99 D N 0.153 120.540 120.400 -0.023 0.000 2.117 99 D HA -0.110 4.532 4.640 0.002 0.000 0.198 99 D C 2.276 178.618 176.300 0.070 0.000 0.982 99 D CA 0.930 54.935 54.000 0.009 0.000 0.828 99 D CB -0.484 40.361 40.800 0.076 0.000 0.967 99 D HN 0.472 nan 8.370 nan 0.000 0.464 100 R N 0.663 121.110 120.500 -0.089 0.000 2.082 100 R HA -0.131 4.211 4.340 0.002 0.000 0.234 100 R C 1.792 178.015 176.300 -0.127 0.000 1.136 100 R CA 1.498 57.531 56.100 -0.112 0.000 0.935 100 R CB -0.064 30.150 30.300 -0.142 0.000 0.842 100 R HN 0.071 nan 8.270 nan 0.000 0.430 101 N N 0.487 119.101 118.700 -0.143 0.000 2.192 101 N HA -0.184 4.558 4.740 0.002 0.000 0.188 101 N C 1.535 176.896 175.510 -0.248 0.000 1.013 101 N CA 1.573 54.524 53.050 -0.164 0.000 0.863 101 N CB -0.377 38.020 38.487 -0.151 0.000 0.990 101 N HN 0.390 nan 8.380 nan 0.000 0.430 102 A N 0.848 123.484 122.820 -0.306 0.000 1.897 102 A HA 0.150 4.472 4.320 0.002 0.000 0.215 102 A C 2.379 179.310 177.584 -1.087 0.000 1.181 102 A CA 1.604 53.218 52.037 -0.705 0.000 0.620 102 A CB -0.727 17.887 19.000 -0.643 0.000 0.821 102 A HN 0.297 nan 8.150 nan 0.000 0.443 103 A N 0.016 122.531 122.820 -0.509 0.000 1.933 103 A HA -0.081 4.240 4.320 0.002 0.000 0.218 103 A C 2.093 179.565 177.584 -0.188 0.000 1.175 103 A CA 1.561 53.427 52.037 -0.285 0.000 0.628 103 A CB -0.576 18.350 19.000 -0.124 0.000 0.814 103 A HN 0.501 nan 8.150 nan 0.000 0.444 104 I N -1.218 119.239 120.570 -0.188 0.000 2.353 104 I HA -0.232 3.939 4.170 0.002 0.000 0.248 104 I C 2.643 178.689 176.117 -0.117 0.000 1.119 104 I CA 0.949 62.182 61.300 -0.112 0.000 1.417 104 I CB -0.406 37.536 38.000 -0.096 0.000 1.078 104 I HN 0.537 nan 8.210 nan 0.000 0.421 105 c N 1.030 119.498 118.600 -0.220 0.000 2.429 105 c HA -0.196 4.376 4.570 0.002 0.000 0.277 105 c C 2.817 176.884 174.090 -0.038 0.000 1.262 105 c CA 0.672 56.901 56.329 -0.166 0.000 1.733 105 c CB -1.006 41.352 42.510 -0.254 0.000 2.010 105 c HN 0.402 nan 8.230 nan 0.000 0.483 106 F N 2.542 122.450 119.950 -0.069 0.000 2.075 106 F HA -0.086 4.442 4.527 0.001 0.000 0.297 106 F C 2.922 178.685 175.800 -0.060 0.000 1.113 106 F CA 1.721 59.669 58.000 -0.087 0.000 1.218 106 F CB -1.601 37.315 39.000 -0.140 0.000 0.984 106 F HN 0.356 nan 8.300 nan 0.000 0.472 107 S N 1.057 116.841 115.700 0.141 0.000 2.374 107 S HA -0.268 4.203 4.470 0.002 0.000 0.227 107 S C 1.604 176.234 174.600 0.051 0.000 1.037 107 S CA 1.595 59.837 58.200 0.071 0.000 1.024 107 S CB -1.008 62.214 63.200 0.036 0.000 0.861 107 S HN 0.644 nan 8.310 nan 0.000 0.456 108 K N 1.405 121.828 120.400 0.039 0.000 2.469 108 K HA 0.566 4.888 4.320 0.002 0.000 0.201 108 K C 0.210 176.836 176.600 0.042 0.000 1.028 108 K CA 0.127 56.432 56.287 0.030 0.000 1.170 108 K CB 0.084 32.591 32.500 0.011 0.000 0.874 108 K HN 0.393 nan 8.250 nan 0.000 0.507 109 A N 2.050 124.909 122.820 0.065 0.000 2.356 109 A HA 0.620 4.941 4.320 0.002 0.000 0.323 109 A C -2.765 174.865 177.584 0.076 0.000 1.119 109 A CA -1.719 50.361 52.037 0.071 0.000 0.790 109 A CB 0.920 19.976 19.000 0.093 0.000 1.273 109 A HN 0.130 nan 8.150 nan 0.000 0.452 110 P HA 0.329 nan 4.420 nan 0.000 0.284 110 P C -1.436 175.949 177.300 0.142 0.000 1.253 110 P CA 0.048 63.212 63.100 0.107 0.000 0.800 110 P CB 0.365 32.122 31.700 0.096 0.000 0.961 111 Y N 2.591 122.916 120.300 0.041 0.000 2.434 111 Y HA 0.342 4.894 4.550 0.003 0.000 0.341 111 Y C -0.489 175.518 175.900 0.177 0.000 0.965 111 Y CA -0.640 57.496 58.100 0.061 0.000 1.205 111 Y CB 0.192 38.647 38.460 -0.008 0.000 1.121 111 Y HN 0.293 nan 8.280 nan 0.000 0.507 112 N N 6.296 125.017 118.700 0.036 0.000 2.500 112 N HA 0.154 4.895 4.740 0.002 0.000 0.236 112 N C 0.531 175.927 175.510 -0.190 0.000 1.022 112 N CA -0.410 52.642 53.050 0.004 0.000 0.935 112 N CB 1.007 39.553 38.487 0.097 0.000 1.147 112 N HN 0.608 nan 8.380 nan 0.000 0.512 113 K N 1.313 121.670 120.400 -0.072 0.000 2.144 113 K HA -0.259 4.062 4.320 0.002 0.000 0.209 113 K C 1.469 177.983 176.600 -0.143 0.000 1.047 113 K CA 1.244 57.529 56.287 -0.004 0.000 0.927 113 K CB 0.067 32.637 32.500 0.118 0.000 0.716 113 K HN 0.642 nan 8.250 nan 0.000 0.454 114 E N 0.740 120.778 120.200 -0.270 0.000 2.515 114 E HA -0.196 4.155 4.350 0.002 0.000 0.201 114 E C 0.697 177.008 176.600 -0.481 0.000 1.071 114 E CA 1.195 57.380 56.400 -0.358 0.000 0.880 114 E CB -0.074 29.380 29.700 -0.409 0.000 0.828 114 E HN 0.507 nan 8.360 nan 0.000 0.540 115 H N 0.466 119.309 119.070 -0.378 0.000 2.705 115 H HA 0.231 4.788 4.556 0.002 0.000 0.269 115 H C 0.251 175.182 175.328 -0.662 0.000 0.998 115 H CA -0.204 55.470 56.048 -0.623 0.000 1.193 115 H CB 0.560 29.696 29.762 -1.043 0.000 1.485 115 H HN 0.107 nan 8.280 nan 0.000 0.521 116 K N 2.179 122.411 120.400 -0.281 0.000 2.416 116 K HA -0.035 4.287 4.320 0.002 0.000 0.283 116 K C 0.028 176.624 176.600 -0.007 0.000 1.037 116 K CA -0.024 56.247 56.287 -0.028 0.000 0.995 116 K CB 0.247 32.847 32.500 0.167 0.000 0.938 116 K HN 0.153 nan 8.250 nan 0.000 0.475 117 N N 1.969 120.686 118.700 0.029 0.000 2.738 117 N HA -0.230 4.512 4.740 0.002 0.000 0.249 117 N C -0.448 175.069 175.510 0.012 0.000 1.047 117 N CA 0.561 53.630 53.050 0.031 0.000 0.707 117 N CB -0.996 37.519 38.487 0.045 0.000 0.937 117 N HN 0.474 nan 8.380 nan 0.000 0.545 118 L N 1.027 122.244 121.223 -0.010 0.000 2.483 118 L HA 0.114 4.455 4.340 0.002 0.000 0.275 118 L C 0.932 177.839 176.870 0.062 0.000 1.220 118 L CA 0.423 55.284 54.840 0.034 0.000 0.833 118 L CB 0.458 42.525 42.059 0.013 0.000 1.102 118 L HN 0.055 nan 8.230 nan 0.000 0.490 119 D N 1.262 121.741 120.400 0.131 0.000 2.551 119 D HA 0.019 4.661 4.640 0.002 0.000 0.223 119 D C 1.353 177.627 176.300 -0.044 0.000 1.144 119 D CA 0.622 54.634 54.000 0.021 0.000 1.025 119 D CB 0.257 41.038 40.800 -0.032 0.000 1.085 119 D HN 0.744 nan 8.370 nan 0.000 0.506 120 T N 0.020 114.557 114.554 -0.028 0.000 2.869 120 T HA -0.280 4.071 4.350 0.002 0.000 0.270 120 T C 1.716 176.362 174.700 -0.091 0.000 1.082 120 T CA 1.099 63.168 62.100 -0.053 0.000 1.123 120 T CB 0.010 68.839 68.868 -0.065 0.000 0.856 120 T HN 0.099 nan 8.240 nan 0.000 0.499 121 K N 1.001 121.334 120.400 -0.111 0.000 2.296 121 K HA 0.146 4.467 4.320 0.002 0.000 0.200 121 K C 2.156 178.649 176.600 -0.178 0.000 1.048 121 K CA 1.038 57.254 56.287 -0.119 0.000 0.966 121 K CB 0.014 32.454 32.500 -0.100 0.000 0.754 121 K HN 0.456 nan 8.250 nan 0.000 0.466 122 K N -1.575 118.638 120.400 -0.312 0.000 2.286 122 K HA 0.080 4.402 4.320 0.002 0.000 0.203 122 K C 0.829 177.142 176.600 -0.478 0.000 1.078 122 K CA 0.510 56.494 56.287 -0.504 0.000 0.957 122 K CB 0.227 32.189 32.500 -0.897 0.000 1.018 122 K HN 0.033 nan 8.250 nan 0.000 0.484 123 Y N 0.045 120.333 120.300 -0.020 0.000 2.468 123 Y HA 0.187 4.738 4.550 0.002 0.000 0.268 123 Y C 0.719 176.605 175.900 -0.023 0.000 1.177 123 Y CA -0.828 57.261 58.100 -0.017 0.000 1.265 123 Y CB -0.213 38.240 38.460 -0.013 0.000 1.103 123 Y HN -0.023 nan 8.280 nan 0.000 0.522 124 c N 0.000 118.622 118.600 0.037 0.000 2.653 124 c HA 0.000 4.571 4.570 0.002 0.000 0.325 124 c CA 0.000 56.334 56.329 0.009 0.000 1.963 124 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568