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 2r9u_1_A DATA FIRST_RESID 17 DATA SEQUENCE HHSAGcPSQc ScDQTLVNcQ NIRLASVPAG IPTDKQRLWL NNNQITKLEP DATA SEQUENCE GVFDHLVNLQ QLYFNSNKLT AIPTGVFDKL TQLTQLDLND NHLKSIPRGA DATA SEQUENCE FDNLKSLTHI YLYNNPWDcE cRDIMYLRNW VADHTSIVMR WDGKAVNDPD DATA SEQUENCE SAKcAGTNTP VRAVTEASTS PSKc 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 175.363 175.328 0.058 0.000 0.993 17 H CA 0.000 56.075 56.048 0.045 0.000 1.023 17 H CB 0.000 29.782 29.762 0.032 0.000 1.292 18 H N 1.856 120.822 119.070 -0.173 0.000 2.848 18 H HA 0.362 4.918 4.556 -0.000 0.000 0.317 18 H C -0.776 174.392 175.328 -0.266 0.000 1.046 18 H CA 0.588 56.524 56.048 -0.187 0.000 1.470 18 H CB 0.770 30.494 29.762 -0.064 0.000 1.483 18 H HN 0.544 nan 8.280 nan 0.000 0.548 19 S N 2.095 117.345 115.700 -0.751 0.000 2.677 19 S HA 0.612 5.082 4.470 0.000 0.000 0.304 19 S C -0.508 173.762 174.600 -0.550 0.000 1.108 19 S CA -0.428 57.465 58.200 -0.511 0.000 0.944 19 S CB 1.717 64.701 63.200 -0.360 0.000 1.127 19 S HN 0.863 nan 8.310 nan 0.000 0.511 20 A N 0.548 123.217 122.820 -0.251 0.000 2.366 20 A HA 0.567 4.887 4.320 0.000 0.000 0.249 20 A C 1.449 178.960 177.584 -0.122 0.000 1.084 20 A CA 0.099 52.051 52.037 -0.140 0.000 0.794 20 A CB -0.505 18.459 19.000 -0.059 0.000 1.034 20 A HN 0.962 nan 8.150 nan 0.000 0.491 21 G N -0.324 108.439 108.800 -0.062 0.000 2.408 21 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 21 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 21 G C 0.974 175.858 174.900 -0.027 0.000 1.150 21 G CA 1.006 46.084 45.100 -0.036 0.000 0.776 21 G HN 1.014 nan 8.290 nan 0.000 0.542 22 c N 2.320 120.906 118.600 -0.024 0.000 1.703 22 c HA 0.067 4.637 4.570 0.000 0.000 0.427 22 c C -1.505 172.576 174.090 -0.014 0.000 1.521 22 c CA -1.412 54.907 56.329 -0.018 0.000 1.551 22 c CB -0.205 42.290 42.510 -0.026 0.000 2.825 22 c HN 0.290 nan 8.230 nan 0.000 0.568 23 P HA 0.084 nan 4.420 nan 0.000 0.265 23 P C 0.551 177.849 177.300 -0.003 0.000 1.193 23 P CA 0.409 63.511 63.100 0.004 0.000 0.765 23 P CB 0.595 32.306 31.700 0.020 0.000 0.823 24 S N 2.055 117.751 115.700 -0.006 0.000 2.428 24 S HA -0.195 4.275 4.470 0.000 0.000 0.230 24 S C 1.487 176.084 174.600 -0.003 0.000 1.014 24 S CA 0.821 59.016 58.200 -0.009 0.000 0.957 24 S CB -0.721 62.473 63.200 -0.010 0.000 0.784 24 S HN 0.461 nan 8.310 nan 0.000 0.499 25 Q N 0.127 119.927 119.800 0.001 0.000 2.291 25 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 25 Q C 0.649 176.652 176.000 0.005 0.000 0.970 25 Q CA 0.666 56.471 55.803 0.004 0.000 0.876 25 Q CB -0.286 28.456 28.738 0.007 0.000 0.935 25 Q HN 0.590 nan 8.270 nan 0.000 0.455 26 c N -0.002 118.601 118.600 0.005 0.000 2.352 26 c HA 0.612 5.182 4.570 0.000 0.000 0.387 26 c C 0.522 174.606 174.090 -0.010 0.000 1.294 26 c CA -0.963 55.369 56.329 0.003 0.000 2.137 26 c CB 1.359 43.875 42.510 0.010 0.000 2.146 26 c HN 0.357 nan 8.230 nan 0.000 0.559 27 S N -0.710 114.977 115.700 -0.022 0.000 2.542 27 S HA 0.741 5.211 4.470 0.000 0.000 0.293 27 S C -1.232 173.328 174.600 -0.066 0.000 1.089 27 S CA -0.554 57.623 58.200 -0.038 0.000 0.961 27 S CB 0.926 64.104 63.200 -0.036 0.000 1.062 27 S HN 0.800 nan 8.310 nan 0.000 0.483 28 c N 2.173 120.734 118.600 -0.065 0.000 2.498 28 c HA 0.781 5.351 4.570 0.000 0.000 0.316 28 c C -0.028 174.012 174.090 -0.083 0.000 1.209 28 c CA -0.480 55.802 56.329 -0.078 0.000 1.518 28 c CB 1.219 43.698 42.510 -0.052 0.000 2.147 28 c HN 1.052 nan 8.230 nan 0.000 0.483 29 D N 0.638 120.972 120.400 -0.109 0.000 2.494 29 D HA 0.229 4.869 4.640 0.000 0.000 0.259 29 D C 0.855 177.109 176.300 -0.077 0.000 1.109 29 D CA -0.299 53.640 54.000 -0.101 0.000 1.040 29 D CB 1.010 41.721 40.800 -0.148 0.000 1.175 29 D HN 0.520 nan 8.370 nan 0.000 0.584 30 Q N -0.737 119.025 119.800 -0.063 0.000 2.170 30 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 30 Q C 1.538 177.505 176.000 -0.055 0.000 0.976 30 Q CA 1.796 57.571 55.803 -0.047 0.000 0.858 30 Q CB -0.227 28.490 28.738 -0.035 0.000 0.907 30 Q HN 0.468 nan 8.270 nan 0.000 0.433 31 T N -1.554 112.954 114.554 -0.077 0.000 2.985 31 T HA 0.273 4.623 4.350 0.000 0.000 0.254 31 T C -0.744 173.881 174.700 -0.124 0.000 1.021 31 T CA -0.235 61.816 62.100 -0.082 0.000 0.957 31 T CB 0.200 69.025 68.868 -0.073 0.000 1.047 31 T HN 0.094 nan 8.240 nan 0.000 0.511 32 L N 2.026 123.144 121.223 -0.174 0.000 2.381 32 L HA 0.686 5.026 4.340 0.000 0.000 0.274 32 L C -1.253 175.478 176.870 -0.231 0.000 0.988 32 L CA -0.808 53.864 54.840 -0.280 0.000 0.824 32 L CB 2.104 43.888 42.059 -0.459 0.000 1.263 32 L HN -0.170 nan 8.230 nan 0.000 0.410 33 V N 4.782 124.580 119.914 -0.194 0.000 2.320 33 V HA 0.366 4.486 4.120 0.000 0.000 0.265 33 V C 0.023 176.033 176.094 -0.141 0.000 1.048 33 V CA -0.539 61.689 62.300 -0.120 0.000 0.865 33 V CB 0.651 32.455 31.823 -0.033 0.000 1.043 33 V HN 0.758 nan 8.190 nan 0.000 0.474 34 N N 4.018 122.622 118.700 -0.161 0.000 2.521 34 N HA 0.178 4.918 4.740 0.000 0.000 0.236 34 N C -0.036 175.492 175.510 0.031 0.000 1.067 34 N CA -0.273 52.715 53.050 -0.104 0.000 0.939 34 N CB 0.807 39.193 38.487 -0.169 0.000 1.201 34 N HN 0.654 nan 8.380 nan 0.000 0.511 35 c N 3.518 122.183 118.600 0.108 0.000 2.548 35 c HA 0.201 4.771 4.570 0.000 0.000 0.297 35 c C 0.708 174.854 174.090 0.093 0.000 1.422 35 c CA -0.634 55.746 56.329 0.085 0.000 1.785 35 c CB -1.722 40.834 42.510 0.077 0.000 2.593 35 c HN 0.647 nan 8.230 nan 0.000 0.545 36 Q N 0.498 120.386 119.800 0.147 0.000 2.260 36 Q HA 0.360 4.700 4.340 0.000 0.000 0.242 36 Q C 0.035 176.062 176.000 0.045 0.000 0.932 36 Q CA -0.167 55.697 55.803 0.103 0.000 0.891 36 Q CB 0.424 29.267 28.738 0.174 0.000 1.222 36 Q HN 0.249 nan 8.270 nan 0.000 0.453 37 N N 0.416 119.113 118.700 -0.005 0.000 2.747 37 N HA -0.184 4.556 4.740 0.000 0.000 0.249 37 N C -0.241 175.263 175.510 -0.009 0.000 1.107 37 N CA 1.439 54.480 53.050 -0.015 0.000 0.707 37 N CB -1.628 36.857 38.487 -0.003 0.000 1.054 37 N HN 0.823 nan 8.380 nan 0.000 0.555 38 I N -3.684 116.880 120.570 -0.011 0.000 3.833 38 I HA 0.333 4.503 4.170 0.000 0.000 0.328 38 I C 0.442 176.551 176.117 -0.014 0.000 1.554 38 I CA -0.458 60.838 61.300 -0.007 0.000 1.116 38 I CB 0.387 38.389 38.000 0.003 0.000 1.182 38 I HN -0.024 nan 8.210 nan 0.000 0.459 39 R N 1.092 121.578 120.500 -0.024 0.000 3.525 39 R HA -0.113 4.227 4.340 0.000 0.000 0.276 39 R C -0.455 175.832 176.300 -0.021 0.000 1.116 39 R CA 0.408 56.493 56.100 -0.024 0.000 0.745 39 R CB -2.145 28.146 30.300 -0.016 0.000 1.185 39 R HN 0.533 nan 8.270 nan 0.000 0.454 40 L N -0.034 121.173 121.223 -0.026 0.000 2.416 40 L HA 0.153 4.493 4.340 0.000 0.000 0.272 40 L C 1.620 178.480 176.870 -0.017 0.000 1.161 40 L CA 0.593 55.423 54.840 -0.017 0.000 0.845 40 L CB 0.992 43.042 42.059 -0.015 0.000 1.119 40 L HN 0.284 nan 8.230 nan 0.000 0.464 41 A N 2.047 124.865 122.820 -0.003 0.000 2.220 41 A HA 0.209 4.529 4.320 0.000 0.000 0.211 41 A C 0.691 178.286 177.584 0.017 0.000 1.176 41 A CA 0.626 52.665 52.037 0.003 0.000 0.834 41 A CB 0.093 19.095 19.000 0.003 0.000 0.868 41 A HN 0.713 nan 8.150 nan 0.000 0.488 42 S N -2.042 113.672 115.700 0.023 0.000 2.625 42 S HA 0.564 5.034 4.470 0.000 0.000 0.271 42 S C -0.819 173.815 174.600 0.057 0.000 1.161 42 S CA -0.643 57.582 58.200 0.041 0.000 0.820 42 S CB 1.114 64.326 63.200 0.020 0.000 1.137 42 S HN 0.263 nan 8.310 nan 0.000 0.470 43 V N 2.801 122.764 119.914 0.082 0.000 2.521 43 V HA 0.323 4.443 4.120 0.000 0.000 0.286 43 V C -2.035 174.096 176.094 0.062 0.000 1.034 43 V CA -0.905 61.461 62.300 0.110 0.000 1.045 43 V CB 0.053 31.949 31.823 0.123 0.000 0.974 43 V HN 0.782 nan 8.190 nan 0.000 0.480 44 P HA 0.349 nan 4.420 nan 0.000 0.271 44 P C -0.291 177.033 177.300 0.039 0.000 1.218 44 P CA -0.176 62.950 63.100 0.044 0.000 0.780 44 P CB 0.605 32.333 31.700 0.046 0.000 0.901 45 A N 1.800 124.634 122.820 0.022 0.000 2.366 45 A HA 0.502 4.822 4.320 0.000 0.000 0.249 45 A C 1.215 178.816 177.584 0.027 0.000 1.084 45 A CA 0.287 52.335 52.037 0.019 0.000 0.794 45 A CB -0.976 18.028 19.000 0.008 0.000 1.034 45 A HN 0.908 nan 8.150 nan 0.000 0.491 46 G N 0.019 108.839 108.800 0.033 0.000 2.225 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 46 G C -0.070 174.856 174.900 0.044 0.000 1.060 46 G CA 0.246 45.367 45.100 0.035 0.000 0.833 46 G HN 0.779 nan 8.290 nan 0.000 0.498 47 I N 2.271 122.881 120.570 0.066 0.000 2.452 47 I HA 0.205 4.375 4.170 0.000 0.000 0.287 47 I C -1.052 175.110 176.117 0.074 0.000 1.079 47 I CA -1.829 59.517 61.300 0.077 0.000 1.387 47 I CB 0.791 38.862 38.000 0.119 0.000 1.404 47 I HN 0.018 nan 8.210 nan 0.000 0.522 48 P HA 0.047 nan 4.420 nan 0.000 0.271 48 P C 0.595 177.929 177.300 0.056 0.000 1.218 48 P CA -0.223 62.904 63.100 0.045 0.000 0.780 48 P CB 0.619 32.333 31.700 0.023 0.000 0.901 49 T N -2.981 111.607 114.554 0.057 0.000 3.081 49 T HA -0.060 4.290 4.350 0.000 0.000 0.255 49 T C 0.811 175.535 174.700 0.040 0.000 1.113 49 T CA 0.473 62.611 62.100 0.064 0.000 1.082 49 T CB -0.529 68.376 68.868 0.061 0.000 0.939 49 T HN 0.436 nan 8.240 nan 0.000 0.506 50 D N 0.385 120.800 120.400 0.025 0.000 2.325 50 D HA 0.082 4.722 4.640 0.000 0.000 0.225 50 D C 0.268 176.570 176.300 0.004 0.000 1.096 50 D CA -0.222 53.786 54.000 0.013 0.000 0.844 50 D CB 0.068 40.873 40.800 0.009 0.000 0.925 50 D HN 0.160 nan 8.370 nan 0.000 0.513 51 K N 0.478 120.880 120.400 0.003 0.000 2.123 51 K HA 0.291 4.611 4.320 0.000 0.000 0.259 51 K C 0.713 177.303 176.600 -0.017 0.000 0.960 51 K CA -0.404 55.873 56.287 -0.016 0.000 0.872 51 K CB 1.933 34.418 32.500 -0.025 0.000 1.079 51 K HN 0.015 nan 8.250 nan 0.000 0.440 52 Q N 0.749 120.528 119.800 -0.034 0.000 2.352 52 Q HA 0.111 4.451 4.340 0.000 0.000 0.212 52 Q C -0.239 175.731 176.000 -0.050 0.000 0.888 52 Q CA 0.516 56.300 55.803 -0.031 0.000 0.934 52 Q CB 0.682 29.403 28.738 -0.028 0.000 1.093 52 Q HN 0.236 nan 8.270 nan 0.000 0.523 53 R N 0.674 121.128 120.500 -0.077 0.000 2.575 53 R HA 0.505 4.845 4.340 0.000 0.000 0.293 53 R C -1.743 174.494 176.300 -0.105 0.000 0.983 53 R CA -0.850 55.188 56.100 -0.103 0.000 0.887 53 R CB 1.965 32.171 30.300 -0.157 0.000 1.184 53 R HN -0.086 nan 8.270 nan 0.000 0.445 54 L N 2.991 124.209 121.223 -0.008 0.000 2.406 54 L HA 0.540 4.880 4.340 0.000 0.000 0.272 54 L C -1.800 175.264 176.870 0.323 0.000 0.980 54 L CA -0.587 54.302 54.840 0.081 0.000 0.831 54 L CB 1.231 43.337 42.059 0.079 0.000 1.253 54 L HN 0.547 nan 8.230 nan 0.000 0.406 55 W N 6.941 128.245 121.300 0.006 0.000 2.294 55 W HA 0.501 5.161 4.660 -0.000 0.000 0.314 55 W C 0.040 176.582 176.519 0.039 0.000 1.044 55 W CA -0.819 56.564 57.345 0.063 0.000 1.284 55 W CB 1.073 30.575 29.460 0.070 0.000 1.231 55 W HN 0.436 nan 8.180 nan 0.000 0.419 56 L N 4.120 125.469 121.223 0.209 0.000 2.857 56 L HA 0.080 4.420 4.340 0.000 0.000 0.249 56 L C 1.161 177.885 176.870 -0.242 0.000 1.172 56 L CA -0.177 54.644 54.840 -0.031 0.000 0.980 56 L CB -0.387 41.629 42.059 -0.071 0.000 1.299 56 L HN 0.287 nan 8.230 nan 0.000 0.535 57 N N -0.196 118.435 118.700 -0.115 0.000 2.415 57 N HA -0.092 4.648 4.740 0.000 0.000 0.248 57 N C 0.209 175.618 175.510 -0.168 0.000 1.271 57 N CA -0.070 52.866 53.050 -0.189 0.000 0.913 57 N CB 0.288 38.657 38.487 -0.197 0.000 1.129 57 N HN 0.020 nan 8.380 nan 0.000 0.444 58 N N -0.374 118.220 118.700 -0.178 0.000 2.708 58 N HA -0.177 4.563 4.740 0.000 0.000 0.255 58 N C -1.418 174.023 175.510 -0.116 0.000 1.046 58 N CA 0.541 53.510 53.050 -0.136 0.000 0.715 58 N CB -1.027 37.389 38.487 -0.117 0.000 0.895 58 N HN 0.669 nan 8.380 nan 0.000 0.545 59 N N 0.036 118.648 118.700 -0.146 0.000 3.379 59 N HA 0.392 5.132 4.740 0.000 0.000 0.350 59 N C -0.346 175.099 175.510 -0.108 0.000 1.553 59 N CA -0.354 52.625 53.050 -0.119 0.000 0.712 59 N CB 0.414 38.816 38.487 -0.143 0.000 1.880 59 N HN 0.300 nan 8.380 nan 0.000 0.648 60 Q N 0.568 120.319 119.800 -0.081 0.000 2.144 60 Q HA 0.450 4.790 4.340 0.000 0.000 0.305 60 Q C -0.702 175.277 176.000 -0.035 0.000 0.876 60 Q CA -0.109 55.660 55.803 -0.056 0.000 1.130 60 Q CB 0.551 29.271 28.738 -0.031 0.000 1.267 60 Q HN 0.429 nan 8.270 nan 0.000 0.433 61 I N 1.542 122.089 120.570 -0.039 0.000 2.517 61 I HA -0.029 4.141 4.170 0.000 0.000 0.285 61 I C 1.446 177.611 176.117 0.079 0.000 1.106 61 I CA 0.476 61.803 61.300 0.045 0.000 1.402 61 I CB 1.038 39.107 38.000 0.115 0.000 1.399 61 I HN 0.273 nan 8.210 nan 0.000 0.535 62 T N 2.083 116.673 114.554 0.061 0.000 3.022 62 T HA 0.263 4.613 4.350 0.000 0.000 0.250 62 T C 0.594 175.323 174.700 0.048 0.000 1.060 62 T CA 0.049 62.176 62.100 0.044 0.000 1.013 62 T CB 0.271 69.157 68.868 0.030 0.000 0.982 62 T HN 0.473 nan 8.240 nan 0.000 0.508 63 K N 0.449 120.883 120.400 0.056 0.000 2.551 63 K HA 0.535 4.855 4.320 0.000 0.000 0.269 63 K C -1.807 174.790 176.600 -0.004 0.000 0.949 63 K CA -0.721 55.573 56.287 0.012 0.000 0.849 63 K CB 2.612 35.105 32.500 -0.012 0.000 1.411 63 K HN 0.068 nan 8.250 nan 0.000 0.432 64 L N 2.704 123.873 121.223 -0.090 0.000 2.280 64 L HA 0.292 4.632 4.340 0.000 0.000 0.287 64 L C 0.063 176.813 176.870 -0.201 0.000 1.023 64 L CA -0.876 53.847 54.840 -0.194 0.000 0.819 64 L CB 1.299 43.166 42.059 -0.319 0.000 1.212 64 L HN 0.400 nan 8.230 nan 0.000 0.420 65 E N 4.978 125.057 120.200 -0.201 0.000 2.360 65 E HA 0.165 4.515 4.350 0.000 0.000 0.269 65 E C -2.207 174.264 176.600 -0.216 0.000 1.022 65 E CA -1.885 54.411 56.400 -0.173 0.000 0.887 65 E CB 0.327 29.940 29.700 -0.145 0.000 0.990 65 E HN 0.265 nan 8.360 nan 0.000 0.426 66 P HA -0.031 nan 4.420 nan 0.000 0.265 66 P C 0.750 177.945 177.300 -0.174 0.000 1.193 66 P CA 0.666 63.666 63.100 -0.168 0.000 0.765 66 P CB 0.522 32.150 31.700 -0.121 0.000 0.823 67 G N 1.738 110.428 108.800 -0.183 0.000 2.199 67 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 67 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 67 G C 0.885 175.644 174.900 -0.235 0.000 0.982 67 G CA 0.209 45.204 45.100 -0.176 0.000 0.632 67 G HN 0.370 nan 8.290 nan 0.000 0.529 68 V N -0.225 119.489 119.914 -0.333 0.000 2.392 68 V HA -0.071 4.049 4.120 0.000 0.000 0.249 68 V C 2.088 177.987 176.094 -0.325 0.000 1.059 68 V CA 2.369 64.423 62.300 -0.410 0.000 1.051 68 V CB -0.583 30.853 31.823 -0.644 0.000 0.658 68 V HN 0.377 nan 8.190 nan 0.000 0.455 69 F N -0.344 119.577 119.950 -0.048 0.000 2.664 69 F HA 0.260 4.787 4.527 -0.000 0.000 0.303 69 F C 1.597 177.407 175.800 0.017 0.000 1.092 69 F CA -0.812 57.195 58.000 0.012 0.000 1.305 69 F CB -0.627 38.413 39.000 0.066 0.000 1.054 69 F HN 0.137 nan 8.300 nan 0.000 0.565 70 D N -0.639 119.806 120.400 0.075 0.000 2.178 70 D HA -0.151 4.489 4.640 0.000 0.000 0.201 70 D C 1.841 178.266 176.300 0.209 0.000 0.980 70 D CA 1.448 55.496 54.000 0.079 0.000 0.842 70 D CB -0.166 40.613 40.800 -0.036 0.000 0.948 70 D HN 0.242 nan 8.370 nan 0.000 0.472 71 H N -0.561 118.564 119.070 0.092 0.000 2.548 71 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 71 H C 0.723 176.101 175.328 0.084 0.000 0.969 71 H CA 0.025 56.118 56.048 0.074 0.000 1.155 71 H CB -0.073 29.724 29.762 0.058 0.000 1.394 71 H HN 0.123 nan 8.280 nan 0.000 0.570 72 L N 1.305 122.666 121.223 0.229 0.000 2.727 72 L HA 0.088 4.428 4.340 0.000 0.000 0.237 72 L C 1.018 177.960 176.870 0.120 0.000 1.370 72 L CA -0.193 54.747 54.840 0.166 0.000 1.248 72 L CB 0.200 42.369 42.059 0.183 0.000 1.556 72 L HN 0.022 nan 8.230 nan 0.000 0.420 73 V N -0.037 119.942 119.914 0.108 0.000 3.041 73 V HA -0.130 3.990 4.120 0.000 0.000 0.260 73 V C 1.683 177.811 176.094 0.055 0.000 1.105 73 V CA 1.166 63.517 62.300 0.084 0.000 1.125 73 V CB -0.356 31.513 31.823 0.078 0.000 0.730 73 V HN 0.717 nan 8.190 nan 0.000 0.479 74 N N 0.160 118.887 118.700 0.045 0.000 2.322 74 N HA 0.110 4.850 4.740 0.000 0.000 0.194 74 N C 0.271 175.790 175.510 0.015 0.000 1.126 74 N CA -0.046 53.020 53.050 0.027 0.000 0.845 74 N CB 0.438 38.938 38.487 0.021 0.000 0.976 74 N HN 0.301 nan 8.380 nan 0.000 0.475 75 L N 1.467 122.700 121.223 0.016 0.000 2.410 75 L HA 0.037 4.377 4.340 0.000 0.000 0.273 75 L C 1.298 178.157 176.870 -0.018 0.000 1.152 75 L CA 0.710 55.545 54.840 -0.009 0.000 0.855 75 L CB 0.804 42.850 42.059 -0.022 0.000 1.129 75 L HN 0.037 nan 8.230 nan 0.000 0.463 76 Q N 2.198 121.981 119.800 -0.028 0.000 2.391 76 Q HA 0.176 4.516 4.340 0.000 0.000 0.243 76 Q C -0.168 175.808 176.000 -0.040 0.000 0.874 76 Q CA 0.145 55.934 55.803 -0.024 0.000 0.950 76 Q CB 0.923 29.654 28.738 -0.012 0.000 1.103 76 Q HN 0.662 nan 8.270 nan 0.000 0.544 77 Q N 1.077 120.834 119.800 -0.072 0.000 2.274 77 Q HA 0.449 4.789 4.340 0.000 0.000 0.268 77 Q C -2.076 173.824 176.000 -0.167 0.000 1.015 77 Q CA -0.528 55.191 55.803 -0.140 0.000 0.775 77 Q CB 1.637 30.266 28.738 -0.182 0.000 1.256 77 Q HN 0.052 nan 8.270 nan 0.000 0.442 78 L N 4.837 125.978 121.223 -0.137 0.000 2.415 78 L HA 0.481 4.821 4.340 0.000 0.000 0.268 78 L C -2.174 174.802 176.870 0.177 0.000 0.984 78 L CA -0.346 54.476 54.840 -0.031 0.000 0.853 78 L CB 1.138 43.132 42.059 -0.110 0.000 1.215 78 L HN 0.511 nan 8.230 nan 0.000 0.419 79 Y N 5.257 125.652 120.300 0.159 0.000 2.335 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.339 79 Y C 0.024 176.015 175.900 0.152 0.000 0.987 79 Y CA -0.766 57.375 58.100 0.068 0.000 1.140 79 Y CB 1.424 39.765 38.460 -0.199 0.000 1.173 79 Y HN 0.599 nan 8.280 nan 0.000 0.486 80 F N 3.252 123.310 119.950 0.180 0.000 2.815 80 F HA 0.228 4.755 4.527 0.000 0.000 0.323 80 F C 0.473 176.304 175.800 0.052 0.000 1.151 80 F CA -0.638 57.443 58.000 0.135 0.000 1.191 80 F CB 0.254 39.372 39.000 0.196 0.000 1.069 80 F HN 0.453 nan 8.300 nan 0.000 0.514 81 N N -0.312 118.416 118.700 0.047 0.000 2.444 81 N HA -0.018 4.722 4.740 0.000 0.000 0.255 81 N C 0.347 175.782 175.510 -0.125 0.000 1.255 81 N CA 0.610 53.628 53.050 -0.053 0.000 0.933 81 N CB 0.884 39.279 38.487 -0.154 0.000 1.143 81 N HN 0.070 nan 8.380 nan 0.000 0.453 82 S N -0.338 115.291 115.700 -0.120 0.000 3.608 82 S HA -0.140 4.330 4.470 0.000 0.000 0.382 82 S C -0.483 174.028 174.600 -0.148 0.000 0.945 82 S CA 0.297 58.420 58.200 -0.129 0.000 1.256 82 S CB -1.439 61.683 63.200 -0.130 0.000 0.913 82 S HN 0.754 nan 8.310 nan 0.000 0.518 83 N N 0.605 119.220 118.700 -0.142 0.000 3.255 83 N HA 0.449 5.189 4.740 0.000 0.000 0.359 83 N C 0.008 175.384 175.510 -0.224 0.000 1.463 83 N CA -0.748 52.212 53.050 -0.150 0.000 0.695 83 N CB 0.538 38.943 38.487 -0.138 0.000 1.581 83 N HN 0.030 nan 8.380 nan 0.000 0.622 84 K N 1.123 121.408 120.400 -0.192 0.000 2.934 84 K HA 0.398 4.718 4.320 0.000 0.000 0.210 84 K C -0.431 176.050 176.600 -0.198 0.000 1.122 84 K CA -0.148 55.907 56.287 -0.388 0.000 1.033 84 K CB 0.110 32.511 32.500 -0.165 0.000 0.779 84 K HN 0.391 nan 8.250 nan 0.000 0.459 85 L N 0.728 121.899 121.223 -0.087 0.000 2.410 85 L HA 0.108 4.448 4.340 0.000 0.000 0.273 85 L C 1.576 178.449 176.870 0.005 0.000 1.152 85 L CA 0.230 55.081 54.840 0.019 0.000 0.855 85 L CB 0.962 43.075 42.059 0.089 0.000 1.129 85 L HN 0.116 nan 8.230 nan 0.000 0.463 86 T N 1.254 115.829 114.554 0.035 0.000 2.971 86 T HA 0.407 4.757 4.350 0.000 0.000 0.252 86 T C 0.147 174.861 174.700 0.024 0.000 1.022 86 T CA 0.468 62.597 62.100 0.049 0.000 0.980 86 T CB 0.301 69.207 68.868 0.063 0.000 1.044 86 T HN 0.701 nan 8.240 nan 0.000 0.501 87 A N 0.797 123.625 122.820 0.013 0.000 2.609 87 A HA 0.717 5.037 4.320 0.000 0.000 0.291 87 A C -1.826 175.746 177.584 -0.021 0.000 1.096 87 A CA -0.649 51.390 52.037 0.004 0.000 0.684 87 A CB 1.180 20.174 19.000 -0.010 0.000 1.282 87 A HN 0.219 nan 8.150 nan 0.000 0.412 88 I N 1.777 122.327 120.570 -0.033 0.000 2.418 88 I HA 0.396 4.566 4.170 0.000 0.000 0.287 88 I C -2.415 173.618 176.117 -0.139 0.000 1.008 88 I CA -2.273 58.970 61.300 -0.095 0.000 1.104 88 I CB 1.264 39.252 38.000 -0.021 0.000 1.264 88 I HN 0.338 nan 8.210 nan 0.000 0.438 89 P HA 0.165 nan 4.420 nan 0.000 0.268 89 P C 0.986 178.173 177.300 -0.188 0.000 1.205 89 P CA 0.030 63.028 63.100 -0.170 0.000 0.771 89 P CB 0.579 32.170 31.700 -0.182 0.000 0.858 90 T N 1.459 115.923 114.554 -0.151 0.000 2.699 90 T HA -0.122 4.228 4.350 0.000 0.000 0.268 90 T C 1.666 176.284 174.700 -0.137 0.000 1.036 90 T CA 1.991 63.998 62.100 -0.155 0.000 1.147 90 T CB -0.641 68.146 68.868 -0.136 0.000 0.862 90 T HN 0.663 nan 8.240 nan 0.000 0.446 91 G N 0.035 108.762 108.800 -0.121 0.000 3.284 91 G HA2 0.219 4.179 3.960 0.000 0.000 0.236 91 G HA3 0.219 4.179 3.960 0.000 0.000 0.236 91 G C 1.335 176.178 174.900 -0.096 0.000 1.158 91 G CA -0.202 44.851 45.100 -0.078 0.000 0.774 91 G HN 0.374 nan 8.290 nan 0.000 0.545 92 V N -0.004 119.777 119.914 -0.222 0.000 2.594 92 V HA -0.006 4.114 4.120 0.000 0.000 0.253 92 V C 1.649 177.643 176.094 -0.167 0.000 1.069 92 V CA 1.382 63.502 62.300 -0.300 0.000 1.082 92 V CB -0.372 31.129 31.823 -0.537 0.000 0.680 92 V HN 0.364 nan 8.190 nan 0.000 0.469 93 F N -0.431 119.607 119.950 0.145 0.000 2.664 93 F HA 0.280 4.807 4.527 -0.000 0.000 0.303 93 F C 1.672 177.540 175.800 0.114 0.000 1.092 93 F CA -0.539 57.553 58.000 0.152 0.000 1.305 93 F CB -0.439 38.652 39.000 0.153 0.000 1.054 93 F HN 0.172 nan 8.300 nan 0.000 0.565 94 D N 0.534 121.061 120.400 0.211 0.000 2.182 94 D HA -0.127 4.513 4.640 0.000 0.000 0.201 94 D C 1.897 178.282 176.300 0.142 0.000 0.986 94 D CA 1.178 55.270 54.000 0.154 0.000 0.847 94 D CB 0.113 40.965 40.800 0.087 0.000 0.942 94 D HN 0.091 nan 8.370 nan 0.000 0.467 95 K N 0.018 120.508 120.400 0.151 0.000 2.404 95 K HA 0.170 4.490 4.320 0.000 0.000 0.194 95 K C 0.730 177.407 176.600 0.128 0.000 1.023 95 K CA -0.045 56.320 56.287 0.130 0.000 1.094 95 K CB 0.564 33.144 32.500 0.134 0.000 0.841 95 K HN 0.228 nan 8.250 nan 0.000 0.523 96 L N 2.645 123.957 121.223 0.148 0.000 2.796 96 L HA 0.094 4.434 4.340 0.000 0.000 0.235 96 L C 1.213 178.127 176.870 0.073 0.000 1.344 96 L CA -0.127 54.776 54.840 0.106 0.000 1.245 96 L CB -0.490 41.633 42.059 0.107 0.000 1.556 96 L HN 0.076 nan 8.230 nan 0.000 0.423 97 T N -4.030 110.568 114.554 0.073 0.000 3.072 97 T HA -0.085 4.265 4.350 0.000 0.000 0.266 97 T C 1.356 176.081 174.700 0.042 0.000 1.127 97 T CA 0.543 62.681 62.100 0.062 0.000 1.107 97 T CB 0.070 68.975 68.868 0.062 0.000 0.910 97 T HN 0.395 nan 8.240 nan 0.000 0.513 98 Q N 0.086 119.906 119.800 0.033 0.000 2.319 98 Q HA 0.346 4.686 4.340 0.000 0.000 0.202 98 Q C 0.169 176.174 176.000 0.009 0.000 0.896 98 Q CA -0.223 55.593 55.803 0.022 0.000 0.942 98 Q CB 0.153 28.903 28.738 0.021 0.000 1.083 98 Q HN 0.440 nan 8.270 nan 0.000 0.510 99 L N 2.388 123.610 121.223 -0.002 0.000 2.360 99 L HA 0.039 4.379 4.340 0.000 0.000 0.276 99 L C 1.185 178.043 176.870 -0.020 0.000 1.121 99 L CA 0.721 55.544 54.840 -0.029 0.000 0.845 99 L CB 1.048 43.065 42.059 -0.071 0.000 1.143 99 L HN 0.092 nan 8.230 nan 0.000 0.452 100 T N 0.489 115.042 114.554 -0.002 0.000 2.990 100 T HA 0.252 4.602 4.350 0.000 0.000 0.249 100 T C 0.469 175.207 174.700 0.064 0.000 1.039 100 T CA -0.004 62.115 62.100 0.031 0.000 1.036 100 T CB 0.082 68.980 68.868 0.050 0.000 0.994 100 T HN 0.594 nan 8.240 nan 0.000 0.489 101 Q N 0.727 120.560 119.800 0.055 0.000 2.285 101 Q HA 0.678 5.018 4.340 0.000 0.000 0.269 101 Q C -2.208 173.873 176.000 0.136 0.000 1.030 101 Q CA -0.870 55.024 55.803 0.151 0.000 0.788 101 Q CB 2.828 31.695 28.738 0.215 0.000 1.266 101 Q HN 0.247 nan 8.270 nan 0.000 0.438 102 L N 2.375 123.700 121.223 0.169 0.000 2.441 102 L HA 0.509 4.849 4.340 0.000 0.000 0.270 102 L C -1.761 175.294 176.870 0.307 0.000 0.973 102 L CA -0.254 54.647 54.840 0.100 0.000 0.842 102 L CB 1.750 43.675 42.059 -0.223 0.000 1.239 102 L HN 0.492 nan 8.230 nan 0.000 0.406 103 D N 4.839 125.482 120.400 0.405 0.000 2.381 103 D HA 0.378 5.018 4.640 0.000 0.000 0.235 103 D C 0.008 176.452 176.300 0.238 0.000 1.068 103 D CA -0.062 54.139 54.000 0.336 0.000 0.832 103 D CB 1.331 42.189 40.800 0.097 0.000 1.101 103 D HN 0.685 nan 8.370 nan 0.000 0.515 104 L N 3.286 124.631 121.223 0.204 0.000 3.069 104 L HA 0.164 4.504 4.340 0.000 0.000 0.271 104 L C 0.541 177.462 176.870 0.084 0.000 1.201 104 L CA -0.540 54.420 54.840 0.201 0.000 1.015 104 L CB -0.135 42.079 42.059 0.259 0.000 1.371 104 L HN 0.304 nan 8.230 nan 0.000 0.574 105 N N -0.593 118.074 118.700 -0.055 0.000 2.441 105 N HA -0.041 4.699 4.740 0.000 0.000 0.251 105 N C 0.315 175.706 175.510 -0.198 0.000 1.242 105 N CA 0.168 53.042 53.050 -0.294 0.000 0.898 105 N CB 0.402 38.353 38.487 -0.893 0.000 1.100 105 N HN 0.114 nan 8.380 nan 0.000 0.443 106 D N -0.503 119.790 120.400 -0.179 0.000 2.718 106 D HA -0.188 4.452 4.640 0.000 0.000 0.242 106 D C -1.159 175.081 176.300 -0.099 0.000 1.123 106 D CA 0.619 54.556 54.000 -0.105 0.000 0.690 106 D CB -1.371 39.370 40.800 -0.099 0.000 1.059 106 D HN 0.671 nan 8.370 nan 0.000 0.429 107 N N -0.627 118.010 118.700 -0.105 0.000 3.061 107 N HA 0.340 5.080 4.740 0.000 0.000 0.346 107 N C 0.043 175.503 175.510 -0.084 0.000 1.392 107 N CA -0.452 52.502 53.050 -0.159 0.000 0.762 107 N CB 0.536 38.985 38.487 -0.063 0.000 1.367 107 N HN 0.159 nan 8.380 nan 0.000 0.607 108 H N 0.400 119.403 119.070 -0.111 0.000 2.481 108 H HA 0.393 4.949 4.556 0.000 0.000 0.273 108 H C -0.301 174.911 175.328 -0.193 0.000 1.145 108 H CA -0.190 55.774 56.048 -0.140 0.000 0.964 108 H CB -0.216 29.500 29.762 -0.076 0.000 1.722 108 H HN 0.191 nan 8.280 nan 0.000 0.573 109 L N 0.675 121.765 121.223 -0.222 0.000 2.416 109 L HA 0.132 4.472 4.340 0.000 0.000 0.272 109 L C 1.338 177.946 176.870 -0.436 0.000 1.161 109 L CA 0.222 54.881 54.840 -0.303 0.000 0.845 109 L CB 1.219 43.057 42.059 -0.369 0.000 1.119 109 L HN 0.116 nan 8.230 nan 0.000 0.464 110 K N 0.757 121.098 120.400 -0.098 0.000 2.365 110 K HA 0.158 4.478 4.320 0.000 0.000 0.195 110 K C 0.121 176.932 176.600 0.350 0.000 1.079 110 K CA 0.261 56.585 56.287 0.062 0.000 0.979 110 K CB 0.829 33.362 32.500 0.056 0.000 0.929 110 K HN 0.776 nan 8.250 nan 0.000 0.523 111 S N -0.352 115.588 115.700 0.399 0.000 2.636 111 S HA 0.472 4.942 4.470 0.000 0.000 0.268 111 S C -1.437 173.378 174.600 0.359 0.000 1.159 111 S CA -1.077 57.376 58.200 0.420 0.000 0.815 111 S CB 1.377 64.702 63.200 0.208 0.000 1.130 111 S HN -0.099 nan 8.310 nan 0.000 0.471 112 I N 1.725 122.410 120.570 0.192 0.000 2.433 112 I HA 0.516 4.686 4.170 0.000 0.000 0.292 112 I C -2.631 173.474 176.117 -0.021 0.000 1.001 112 I CA -2.345 58.978 61.300 0.039 0.000 1.119 112 I CB 1.220 39.131 38.000 -0.148 0.000 1.289 112 I HN 0.479 nan 8.210 nan 0.000 0.438 113 P HA 0.125 nan 4.420 nan 0.000 0.268 113 P C -0.063 176.944 177.300 -0.487 0.000 1.205 113 P CA -0.427 62.548 63.100 -0.208 0.000 0.771 113 P CB 0.520 32.109 31.700 -0.185 0.000 0.858 114 R N 2.442 122.648 120.500 -0.491 0.000 2.486 114 R HA 0.154 4.494 4.340 0.000 0.000 0.303 114 R C 1.131 176.924 176.300 -0.845 0.000 0.958 114 R CA 1.426 57.028 56.100 -0.830 0.000 1.077 114 R CB -1.091 29.003 30.300 -0.342 0.000 0.921 114 R HN 0.868 nan 8.270 nan 0.000 0.406 115 G N 2.381 110.396 108.800 -1.308 0.000 2.176 115 G HA2 -0.376 3.584 3.960 0.000 0.000 0.253 115 G HA3 -0.376 3.584 3.960 0.000 0.000 0.253 115 G C 0.790 175.500 174.900 -0.316 0.000 0.979 115 G CA 0.437 45.232 45.100 -0.507 0.000 0.641 115 G HN 0.824 nan 8.290 nan 0.000 0.530 116 A N -0.367 122.159 122.820 -0.489 0.000 1.978 116 A HA 0.313 4.633 4.320 0.000 0.000 0.220 116 A C 1.663 179.314 177.584 0.112 0.000 1.170 116 A CA 2.111 54.009 52.037 -0.232 0.000 0.636 116 A CB -0.379 18.383 19.000 -0.396 0.000 0.810 116 A HN 0.740 nan 8.150 nan 0.000 0.448 117 F N -0.091 119.926 119.950 0.110 0.000 2.664 117 F HA 0.179 4.706 4.527 0.000 0.000 0.303 117 F C 1.121 177.027 175.800 0.177 0.000 1.092 117 F CA -1.016 57.013 58.000 0.047 0.000 1.305 117 F CB -0.396 38.376 39.000 -0.380 0.000 1.054 117 F HN 0.127 nan 8.300 nan 0.000 0.565 118 D N 0.490 121.096 120.400 0.342 0.000 2.116 118 D HA -0.187 4.453 4.640 0.000 0.000 0.193 118 D C 1.542 177.976 176.300 0.223 0.000 0.998 118 D CA 1.431 55.595 54.000 0.274 0.000 0.836 118 D CB -0.074 40.827 40.800 0.168 0.000 0.951 118 D HN 0.118 nan 8.370 nan 0.000 0.449 119 N N -0.183 118.636 118.700 0.198 0.000 2.322 119 N HA 0.073 4.813 4.740 0.000 0.000 0.194 119 N C 0.183 175.778 175.510 0.142 0.000 1.126 119 N CA 0.011 53.153 53.050 0.153 0.000 0.845 119 N CB 0.333 38.902 38.487 0.137 0.000 0.976 119 N HN 0.228 nan 8.380 nan 0.000 0.475 120 L N 0.961 122.278 121.223 0.158 0.000 2.727 120 L HA 0.195 4.535 4.340 0.000 0.000 0.237 120 L C 1.178 178.095 176.870 0.078 0.000 1.370 120 L CA 0.018 54.910 54.840 0.086 0.000 1.248 120 L CB -0.042 42.023 42.059 0.009 0.000 1.556 120 L HN -0.146 nan 8.230 nan 0.000 0.420 121 K N -0.572 119.877 120.400 0.082 0.000 2.459 121 K HA 0.050 4.370 4.320 0.000 0.000 0.193 121 K C 1.366 177.996 176.600 0.049 0.000 1.030 121 K CA 0.263 56.596 56.287 0.077 0.000 1.026 121 K CB 0.333 32.881 32.500 0.081 0.000 0.809 121 K HN 0.307 nan 8.250 nan 0.000 0.504 122 S N 0.779 116.501 115.700 0.035 0.000 2.556 122 S HA 0.156 4.626 4.470 0.000 0.000 0.216 122 S C 0.499 175.110 174.600 0.017 0.000 0.970 122 S CA -0.246 57.969 58.200 0.025 0.000 0.912 122 S CB 0.139 63.353 63.200 0.024 0.000 0.790 122 S HN 0.187 nan 8.310 nan 0.000 0.504 123 L N 2.876 124.101 121.223 0.005 0.000 2.513 123 L HA 0.045 4.385 4.340 0.000 0.000 0.272 123 L C 1.731 178.598 176.870 -0.006 0.000 1.187 123 L CA 0.246 55.080 54.840 -0.010 0.000 0.895 123 L CB 0.672 42.706 42.059 -0.041 0.000 1.147 123 L HN 0.309 nan 8.230 nan 0.000 0.483 124 T N -1.923 112.650 114.554 0.030 0.000 2.969 124 T HA 0.132 4.482 4.350 0.000 0.000 0.250 124 T C 0.283 174.867 174.700 -0.194 0.000 1.021 124 T CA -0.029 62.066 62.100 -0.008 0.000 1.003 124 T CB 0.129 69.081 68.868 0.140 0.000 1.040 124 T HN 0.548 nan 8.240 nan 0.000 0.492 125 H N 0.139 119.126 119.070 -0.139 0.000 3.018 125 H HA 0.672 5.228 4.556 0.000 0.000 0.334 125 H C -1.509 173.617 175.328 -0.335 0.000 0.983 125 H CA -0.749 55.117 56.048 -0.302 0.000 1.363 125 H CB 1.581 31.190 29.762 -0.254 0.000 1.668 125 H HN 0.294 nan 8.280 nan 0.000 0.513 126 I N 3.397 123.756 120.570 -0.352 0.000 2.545 126 I HA 0.401 4.571 4.170 0.000 0.000 0.292 126 I C -1.375 174.529 176.117 -0.355 0.000 1.040 126 I CA -0.948 60.197 61.300 -0.258 0.000 1.068 126 I CB 1.207 39.093 38.000 -0.191 0.000 1.251 126 I HN 0.536 nan 8.210 nan 0.000 0.424 127 Y N 6.979 127.292 120.300 0.022 0.000 2.328 127 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 127 Y C 0.235 176.196 175.900 0.101 0.000 0.958 127 Y CA -0.577 57.572 58.100 0.082 0.000 1.167 127 Y CB 1.515 40.007 38.460 0.052 0.000 1.151 127 Y HN 0.442 nan 8.280 nan 0.000 0.470 128 L N 3.083 124.503 121.223 0.329 0.000 3.086 128 L HA 0.183 4.523 4.340 0.000 0.000 0.274 128 L C -0.166 177.003 176.870 0.499 0.000 1.184 128 L CA -0.470 54.612 54.840 0.404 0.000 1.002 128 L CB 0.187 42.450 42.059 0.339 0.000 1.383 128 L HN 0.603 nan 8.230 nan 0.000 0.582 129 Y N -1.661 118.840 120.300 0.336 0.000 2.296 129 Y HA 0.278 4.828 4.550 -0.000 0.000 0.343 129 Y C 1.094 177.122 175.900 0.214 0.000 1.292 129 Y CA -1.016 57.257 58.100 0.290 0.000 1.490 129 Y CB -0.012 38.571 38.460 0.205 0.000 1.359 129 Y HN 0.079 nan 8.280 nan 0.000 0.599 130 N N 0.868 119.758 118.700 0.316 0.000 2.740 130 N HA -0.256 4.484 4.740 0.000 0.000 0.248 130 N C -1.795 173.699 175.510 -0.027 0.000 1.062 130 N CA 0.766 53.899 53.050 0.139 0.000 0.704 130 N CB -1.396 37.178 38.487 0.145 0.000 0.968 130 N HN 0.807 nan 8.380 nan 0.000 0.547 131 N N 0.071 118.689 118.700 -0.136 0.000 2.269 131 N HA 0.381 5.121 4.740 0.000 0.000 0.304 131 N C -2.699 172.475 175.510 -0.560 0.000 1.072 131 N CA -1.183 51.571 53.050 -0.494 0.000 0.802 131 N CB 1.922 39.776 38.487 -1.056 0.000 1.348 131 N HN 0.043 nan 8.380 nan 0.000 0.484 132 P HA 0.099 nan 4.420 nan 0.000 0.230 132 P C -0.651 176.550 177.300 -0.164 0.000 1.791 132 P CA -0.264 62.714 63.100 -0.203 0.000 1.020 132 P CB -0.850 30.774 31.700 -0.127 0.000 1.977 133 W N 1.248 122.590 121.300 0.069 0.000 2.347 133 W HA 0.034 4.694 4.660 -0.000 0.000 0.333 133 W C 0.961 177.510 176.519 0.051 0.000 1.383 133 W CA -0.353 57.031 57.345 0.064 0.000 1.283 133 W CB 0.225 29.729 29.460 0.072 0.000 1.253 133 W HN 0.231 nan 8.180 nan 0.000 0.563 134 D N 3.720 124.290 120.400 0.283 0.000 2.441 134 D HA 0.149 4.789 4.640 0.000 0.000 0.221 134 D C 0.106 176.497 176.300 0.152 0.000 1.156 134 D CA -0.354 53.744 54.000 0.163 0.000 0.896 134 D CB 0.413 41.280 40.800 0.112 0.000 1.028 134 D HN 0.367 nan 8.370 nan 0.000 0.509 135 c N 2.787 121.467 118.600 0.135 0.000 2.626 135 c HA 0.118 4.688 4.570 0.000 0.000 0.266 135 c C 1.993 176.127 174.090 0.073 0.000 1.317 135 c CA -0.197 56.194 56.329 0.105 0.000 1.716 135 c CB -0.756 41.814 42.510 0.100 0.000 1.819 135 c HN 0.649 nan 8.230 nan 0.000 0.578 136 E N -0.352 119.888 120.200 0.067 0.000 2.299 136 E HA -0.050 4.300 4.350 0.000 0.000 0.193 136 E C 0.948 177.577 176.600 0.048 0.000 0.998 136 E CA 0.226 56.656 56.400 0.050 0.000 0.851 136 E CB 0.214 29.939 29.700 0.043 0.000 0.795 136 E HN 0.572 nan 8.360 nan 0.000 0.492 137 c N 1.127 119.762 118.600 0.057 0.000 2.435 137 c HA 0.253 4.823 4.570 0.000 0.000 0.375 137 c C 1.748 175.870 174.090 0.055 0.000 1.281 137 c CA -0.498 55.862 56.329 0.053 0.000 1.963 137 c CB 0.362 42.907 42.510 0.059 0.000 2.490 137 c HN 0.384 nan 8.230 nan 0.000 0.557 138 R N 2.125 122.652 120.500 0.044 0.000 2.241 138 R HA -0.074 4.266 4.340 0.000 0.000 0.224 138 R C 1.242 177.573 176.300 0.052 0.000 1.101 138 R CA 1.621 57.748 56.100 0.044 0.000 0.995 138 R CB -0.124 30.197 30.300 0.035 0.000 0.870 138 R HN 0.802 nan 8.270 nan 0.000 0.463 139 D N 0.460 120.893 120.400 0.055 0.000 2.263 139 D HA -0.170 4.470 4.640 0.000 0.000 0.208 139 D C 1.435 177.786 176.300 0.085 0.000 0.971 139 D CA 0.725 54.762 54.000 0.062 0.000 0.867 139 D CB -0.029 40.805 40.800 0.058 0.000 0.929 139 D HN 0.246 nan 8.370 nan 0.000 0.492 140 I N 0.689 121.311 120.570 0.087 0.000 2.916 140 I HA -0.173 3.997 4.170 0.000 0.000 0.267 140 I C 1.810 177.960 176.117 0.055 0.000 1.263 140 I CA 0.601 61.950 61.300 0.081 0.000 1.471 140 I CB -0.101 37.951 38.000 0.087 0.000 1.089 140 I HN -0.109 nan 8.210 nan 0.000 0.468 141 M N -1.017 118.623 119.600 0.068 0.000 2.149 141 M HA -0.256 4.224 4.480 0.000 0.000 0.261 141 M C 2.264 178.619 176.300 0.092 0.000 1.064 141 M CA 1.678 57.017 55.300 0.065 0.000 1.102 141 M CB -1.565 31.073 32.600 0.064 0.000 1.369 141 M HN 0.382 nan 8.290 nan 0.000 0.408 142 Y N 1.195 121.500 120.300 0.007 0.000 2.097 142 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 142 Y C 2.297 178.219 175.900 0.036 0.000 1.152 142 Y CA 1.757 59.866 58.100 0.015 0.000 1.136 142 Y CB -0.629 37.807 38.460 -0.040 0.000 0.975 142 Y HN 0.113 nan 8.280 nan 0.000 0.498 143 L N 1.140 122.287 121.223 -0.127 0.000 2.046 143 L HA -0.178 4.162 4.340 0.000 0.000 0.208 143 L C 2.696 179.489 176.870 -0.128 0.000 1.077 143 L CA 1.908 56.597 54.840 -0.251 0.000 0.747 143 L CB -0.982 40.882 42.059 -0.326 0.000 0.896 143 L HN 0.265 nan 8.230 nan 0.000 0.432 144 R N -0.322 120.129 120.500 -0.082 0.000 2.094 144 R HA -0.207 4.133 4.340 0.000 0.000 0.239 144 R C 1.956 178.243 176.300 -0.022 0.000 1.137 144 R CA 2.028 58.101 56.100 -0.046 0.000 0.943 144 R CB -0.504 29.785 30.300 -0.019 0.000 0.850 144 R HN 0.485 nan 8.270 nan 0.000 0.433 145 N N -0.211 118.481 118.700 -0.013 0.000 2.188 145 N HA -0.186 4.554 4.740 0.000 0.000 0.184 145 N C 1.336 176.851 175.510 0.008 0.000 1.018 145 N CA 1.305 54.353 53.050 -0.003 0.000 0.858 145 N CB -0.557 37.947 38.487 0.029 0.000 0.989 145 N HN 0.380 nan 8.380 nan 0.000 0.426 146 W N 1.611 122.785 121.300 -0.209 0.000 2.407 146 W HA -0.078 4.582 4.660 -0.000 0.000 0.305 146 W C 1.994 178.541 176.519 0.046 0.000 1.196 146 W CA 0.862 58.133 57.345 -0.123 0.000 1.311 146 W CB -0.335 28.836 29.460 -0.481 0.000 1.135 146 W HN -0.247 nan 8.180 nan 0.000 0.514 147 V N 1.528 121.610 119.914 0.280 0.000 2.282 147 V HA -0.373 3.747 4.120 0.000 0.000 0.249 147 V C 2.457 178.507 176.094 -0.073 0.000 1.057 147 V CA 2.381 64.746 62.300 0.108 0.000 1.032 147 V CB -1.829 30.037 31.823 0.071 0.000 0.645 147 V HN 0.360 nan 8.190 nan 0.000 0.447 148 A N -0.241 122.535 122.820 -0.073 0.000 1.972 148 A HA -0.227 4.093 4.320 0.000 0.000 0.219 148 A C 1.839 179.308 177.584 -0.192 0.000 1.169 148 A CA 2.021 53.993 52.037 -0.108 0.000 0.635 148 A CB -0.499 18.456 19.000 -0.076 0.000 0.810 148 A HN 0.579 nan 8.150 nan 0.000 0.446 149 D N -1.369 118.866 120.400 -0.275 0.000 2.349 149 D HA 0.086 4.726 4.640 0.000 0.000 0.215 149 D C -0.215 175.521 176.300 -0.940 0.000 1.016 149 D CA 0.734 54.425 54.000 -0.516 0.000 0.870 149 D CB -0.057 40.420 40.800 -0.539 0.000 0.917 149 D HN 0.680 nan 8.370 nan 0.000 0.524 150 H N -1.513 117.236 119.070 -0.534 0.000 2.779 150 H HA 0.145 4.701 4.556 0.000 0.000 0.230 150 H C 1.293 176.385 175.328 -0.393 0.000 1.365 150 H CA -0.100 55.598 56.048 -0.584 0.000 1.086 150 H CB 0.145 29.256 29.762 -1.085 0.000 2.038 150 H HN -0.110 nan 8.280 nan 0.000 0.558 151 T N -2.355 112.073 114.554 -0.210 0.000 2.881 151 T HA -0.207 4.143 4.350 0.000 0.000 0.270 151 T C 2.127 176.738 174.700 -0.148 0.000 1.068 151 T CA 1.348 63.359 62.100 -0.148 0.000 1.131 151 T CB -0.165 68.627 68.868 -0.128 0.000 0.871 151 T HN 0.410 nan 8.240 nan 0.000 0.479 152 S N 1.837 117.439 115.700 -0.163 0.000 2.555 152 S HA 0.102 4.572 4.470 0.000 0.000 0.230 152 S C 1.789 176.269 174.600 -0.200 0.000 0.978 152 S CA 0.364 58.467 58.200 -0.162 0.000 0.934 152 S CB -0.976 62.135 63.200 -0.148 0.000 0.766 152 S HN 0.879 nan 8.310 nan 0.000 0.533 153 I N -2.139 118.312 120.570 -0.199 0.000 4.082 153 I HA 0.456 4.626 4.170 0.000 0.000 0.337 153 I C -0.430 175.535 176.117 -0.253 0.000 1.352 153 I CA -0.532 60.620 61.300 -0.247 0.000 1.097 153 I CB 0.525 38.416 38.000 -0.182 0.000 1.048 153 I HN -0.061 nan 8.210 nan 0.000 0.393 154 V N 4.425 124.230 119.914 -0.182 0.000 2.432 154 V HA 0.372 4.492 4.120 0.000 0.000 0.271 154 V C 0.224 176.192 176.094 -0.211 0.000 1.046 154 V CA 0.228 62.441 62.300 -0.145 0.000 0.945 154 V CB 0.954 32.753 31.823 -0.040 0.000 0.992 154 V HN 0.279 nan 8.190 nan 0.000 0.471 155 M N 5.854 125.271 119.600 -0.306 0.000 2.591 155 M HA 0.621 5.101 4.480 0.000 0.000 0.306 155 M C -0.404 175.814 176.300 -0.136 0.000 1.190 155 M CA -0.600 54.485 55.300 -0.359 0.000 0.889 155 M CB 2.611 34.748 32.600 -0.771 0.000 1.728 155 M HN 0.783 nan 8.290 nan 0.000 0.458 156 R N 0.049 120.485 120.500 -0.107 0.000 2.892 156 R HA 0.725 5.065 4.340 0.000 0.000 0.265 156 R C -1.820 174.433 176.300 -0.078 0.000 1.025 156 R CA -0.708 55.303 56.100 -0.149 0.000 0.982 156 R CB 1.347 31.379 30.300 -0.447 0.000 1.185 156 R HN 0.631 nan 8.270 nan 0.000 0.484 157 W N 2.100 123.419 121.300 0.032 0.000 2.335 157 W HA 0.272 4.933 4.660 0.000 0.000 0.307 157 W C -0.616 175.875 176.519 -0.047 0.000 1.117 157 W CA -0.272 57.099 57.345 0.044 0.000 1.228 157 W CB 1.427 30.896 29.460 0.015 0.000 1.240 157 W HN 0.563 nan 8.180 nan 0.000 0.468 158 D N 2.746 123.276 120.400 0.218 0.000 2.714 158 D HA 0.307 4.947 4.640 0.000 0.000 0.264 158 D C 0.941 177.313 176.300 0.119 0.000 1.231 158 D CA -0.208 53.861 54.000 0.116 0.000 0.802 158 D CB 0.520 41.346 40.800 0.044 0.000 1.319 158 D HN 0.646 nan 8.370 nan 0.000 0.528 159 G N 1.987 110.866 108.800 0.131 0.000 2.900 159 G HA2 -0.321 3.639 3.960 0.000 0.000 0.223 159 G HA3 -0.321 3.639 3.960 0.000 0.000 0.223 159 G C 0.210 175.214 174.900 0.174 0.000 1.293 159 G CA 0.664 45.825 45.100 0.102 0.000 0.792 159 G HN 0.806 nan 8.290 nan 0.000 0.527 160 K N 0.044 120.581 120.400 0.228 0.000 2.409 160 K HA 0.854 5.174 4.320 0.000 0.000 0.252 160 K C -0.053 176.733 176.600 0.310 0.000 1.036 160 K CA -0.343 56.121 56.287 0.295 0.000 0.871 160 K CB 1.771 34.377 32.500 0.176 0.000 1.374 160 K HN 1.214 nan 8.250 nan 0.000 0.459 161 A N 0.988 123.943 122.820 0.224 0.000 2.477 161 A HA 0.429 4.749 4.320 0.000 0.000 0.246 161 A C -0.426 177.172 177.584 0.022 0.000 1.078 161 A CA -0.425 51.620 52.037 0.012 0.000 0.770 161 A CB 0.121 19.125 19.000 0.007 0.000 1.011 161 A HN 0.378 nan 8.150 nan 0.000 0.494 162 V N 3.906 123.798 119.914 -0.037 0.000 2.531 162 V HA 0.222 4.342 4.120 0.000 0.000 0.301 162 V C 0.333 176.364 176.094 -0.106 0.000 1.034 162 V CA -0.909 61.361 62.300 -0.049 0.000 0.865 162 V CB 1.767 33.572 31.823 -0.030 0.000 0.995 162 V HN 1.006 nan 8.190 nan 0.000 0.424 163 N N 3.311 121.944 118.700 -0.111 0.000 2.416 163 N HA 0.085 4.825 4.740 0.000 0.000 0.265 163 N C -1.245 174.203 175.510 -0.104 0.000 1.195 163 N CA 0.041 53.007 53.050 -0.140 0.000 0.943 163 N CB 0.447 38.851 38.487 -0.139 0.000 1.115 163 N HN 0.742 nan 8.380 nan 0.000 0.481 164 D N 5.425 125.764 120.400 -0.102 0.000 2.330 164 D HA 0.233 4.873 4.640 0.000 0.000 0.249 164 D C -1.985 174.284 176.300 -0.052 0.000 1.306 164 D CA -1.863 52.095 54.000 -0.070 0.000 0.956 164 D CB 1.571 42.331 40.800 -0.066 0.000 1.261 164 D HN 0.348 nan 8.370 nan 0.000 0.544 165 P HA 0.003 nan 4.420 nan 0.000 0.226 165 P C 0.376 177.668 177.300 -0.013 0.000 1.153 165 P CA 0.462 63.539 63.100 -0.038 0.000 0.777 165 P CB 0.565 32.231 31.700 -0.057 0.000 0.794 166 D N -0.444 119.951 120.400 -0.009 0.000 2.349 166 D HA -0.037 4.603 4.640 0.000 0.000 0.224 166 D C 1.814 178.139 176.300 0.041 0.000 1.029 166 D CA 0.626 54.632 54.000 0.010 0.000 0.879 166 D CB -0.215 40.587 40.800 0.004 0.000 0.906 166 D HN 0.272 nan 8.370 nan 0.000 0.528 167 S N -0.553 115.177 115.700 0.050 0.000 2.496 167 S HA 0.138 4.608 4.470 0.000 0.000 0.224 167 S C 1.221 175.951 174.600 0.216 0.000 0.996 167 S CA -0.252 58.008 58.200 0.099 0.000 0.927 167 S CB 0.150 63.385 63.200 0.057 0.000 0.774 167 S HN 0.131 nan 8.310 nan 0.000 0.524 168 A N 1.986 124.913 122.820 0.179 0.000 2.350 168 A HA 0.543 4.863 4.320 0.000 0.000 0.293 168 A C 0.029 177.728 177.584 0.191 0.000 1.231 168 A CA -0.481 51.684 52.037 0.214 0.000 0.883 168 A CB 0.123 19.085 19.000 -0.063 0.000 1.133 168 A HN 0.495 nan 8.150 nan 0.000 0.533 169 K N 1.781 122.395 120.400 0.357 0.000 2.371 169 K HA 0.425 4.745 4.320 0.000 0.000 0.251 169 K C -0.949 175.859 176.600 0.346 0.000 0.934 169 K CA -0.681 55.766 56.287 0.268 0.000 0.798 169 K CB 1.913 34.532 32.500 0.199 0.000 1.204 169 K HN 0.669 nan 8.250 nan 0.000 0.427 170 c N 2.261 121.000 118.600 0.231 0.000 2.642 170 c HA 0.188 4.758 4.570 0.000 0.000 0.420 170 c C 1.142 175.330 174.090 0.163 0.000 1.349 170 c CA -0.630 55.828 56.329 0.216 0.000 1.821 170 c CB -0.673 41.921 42.510 0.139 0.000 2.637 170 c HN 0.833 nan 8.230 nan 0.000 0.605 171 A N 3.462 126.368 122.820 0.143 0.000 2.540 171 A HA 0.453 4.773 4.320 0.000 0.000 0.239 171 A C 1.421 179.044 177.584 0.065 0.000 1.061 171 A CA 0.892 52.975 52.037 0.077 0.000 0.758 171 A CB -0.585 18.441 19.000 0.042 0.000 0.991 171 A HN 2.263 nan 8.150 nan 0.000 0.502 172 G N 1.530 110.359 108.800 0.050 0.000 4.526 172 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 172 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 172 G C 1.547 176.474 174.900 0.045 0.000 1.428 172 G CA 1.273 46.396 45.100 0.039 0.000 0.928 172 G HN 2.114 nan 8.290 nan 0.000 0.639 173 T N -1.299 113.286 114.554 0.051 0.000 2.995 173 T HA 0.112 4.462 4.350 0.000 0.000 0.269 173 T C 1.442 176.174 174.700 0.054 0.000 1.091 173 T CA 1.562 63.690 62.100 0.047 0.000 1.128 173 T CB -0.200 68.697 68.868 0.047 0.000 0.891 173 T HN 1.309 nan 8.240 nan 0.000 0.492 174 N N 1.307 120.050 118.700 0.071 0.000 2.828 174 N HA -0.136 4.604 4.740 0.000 0.000 0.248 174 N C -0.122 175.433 175.510 0.074 0.000 1.044 174 N CA 1.410 54.508 53.050 0.079 0.000 0.851 174 N CB -2.046 36.479 38.487 0.063 0.000 1.136 174 N HN 0.927 nan 8.380 nan 0.000 0.572 175 T N -1.540 113.055 114.554 0.068 0.000 2.907 175 T HA 0.474 4.824 4.350 0.000 0.000 0.298 175 T C -2.529 172.211 174.700 0.066 0.000 1.017 175 T CA -1.362 60.771 62.100 0.057 0.000 1.118 175 T CB 1.631 70.526 68.868 0.046 0.000 0.948 175 T HN -0.107 nan 8.240 nan 0.000 0.531 176 P HA 0.085 nan 4.420 nan 0.000 0.264 176 P C 1.181 178.500 177.300 0.032 0.000 1.193 176 P CA -0.309 62.817 63.100 0.044 0.000 0.763 176 P CB 0.434 32.148 31.700 0.022 0.000 0.810 177 V N 4.729 124.655 119.914 0.020 0.000 2.380 177 V HA -0.289 3.831 4.120 0.000 0.000 0.251 177 V C 2.345 178.421 176.094 -0.031 0.000 1.063 177 V CA 2.393 64.680 62.300 -0.023 0.000 1.055 177 V CB -1.102 30.633 31.823 -0.146 0.000 0.657 177 V HN 0.667 nan 8.190 nan 0.000 0.455 178 R N 1.244 121.726 120.500 -0.031 0.000 2.237 178 R HA 0.045 4.385 4.340 0.000 0.000 0.219 178 R C 1.877 178.166 176.300 -0.017 0.000 1.080 178 R CA 1.360 57.444 56.100 -0.028 0.000 0.995 178 R CB -0.482 29.799 30.300 -0.032 0.000 0.875 178 R HN 0.404 nan 8.270 nan 0.000 0.462 179 A N 1.354 124.170 122.820 -0.007 0.000 2.208 179 A HA 0.208 4.528 4.320 0.000 0.000 0.209 179 A C 0.691 178.278 177.584 0.005 0.000 1.161 179 A CA -0.175 51.861 52.037 -0.001 0.000 0.782 179 A CB 0.242 19.245 19.000 0.005 0.000 0.816 179 A HN 0.117 nan 8.150 nan 0.000 0.477 180 V N 2.342 122.261 119.914 0.009 0.000 2.585 180 V HA 0.186 4.306 4.120 0.000 0.000 0.296 180 V C 1.016 177.118 176.094 0.013 0.000 1.035 180 V CA 0.646 62.956 62.300 0.017 0.000 1.084 180 V CB 0.653 32.489 31.823 0.023 0.000 0.953 180 V HN 0.585 nan 8.190 nan 0.000 0.483 181 T N 1.011 115.574 114.554 0.015 0.000 2.837 181 T HA 0.295 4.645 4.350 0.000 0.000 0.285 181 T C 0.908 175.619 174.700 0.018 0.000 0.984 181 T CA -0.507 61.601 62.100 0.013 0.000 1.049 181 T CB 1.434 70.309 68.868 0.012 0.000 0.947 181 T HN 0.768 nan 8.240 nan 0.000 0.472 182 E N 2.050 122.261 120.200 0.017 0.000 2.118 182 E HA -0.192 4.158 4.350 0.000 0.000 0.195 182 E C 2.214 178.826 176.600 0.020 0.000 0.992 182 E CA 1.269 57.681 56.400 0.021 0.000 0.804 182 E CB -0.421 29.291 29.700 0.021 0.000 0.741 182 E HN 0.901 nan 8.360 nan 0.000 0.458 183 A N 0.701 123.531 122.820 0.016 0.000 2.019 183 A HA -0.169 4.151 4.320 0.000 0.000 0.219 183 A C 2.215 179.809 177.584 0.017 0.000 1.164 183 A CA 1.738 53.785 52.037 0.015 0.000 0.644 183 A CB -0.532 18.476 19.000 0.012 0.000 0.805 183 A HN 0.405 nan 8.150 nan 0.000 0.449 184 S N -0.460 115.252 115.700 0.019 0.000 2.561 184 S HA 0.030 4.500 4.470 0.000 0.000 0.225 184 S C 0.974 175.589 174.600 0.025 0.000 0.977 184 S CA 0.756 58.969 58.200 0.021 0.000 0.926 184 S CB -1.045 62.169 63.200 0.023 0.000 0.769 184 S HN 0.728 nan 8.310 nan 0.000 0.533 185 T N -0.667 113.903 114.554 0.027 0.000 2.934 185 T HA 0.656 5.006 4.350 0.000 0.000 0.283 185 T C -0.406 174.310 174.700 0.027 0.000 1.005 185 T CA -0.684 61.434 62.100 0.031 0.000 1.041 185 T CB 1.680 70.569 68.868 0.035 0.000 1.042 185 T HN 0.104 nan 8.240 nan 0.000 0.505 186 S N 1.231 116.948 115.700 0.028 0.000 2.536 186 S HA 0.565 5.035 4.470 0.000 0.000 0.287 186 S C -2.058 172.556 174.600 0.024 0.000 1.101 186 S CA -1.859 56.355 58.200 0.023 0.000 0.950 186 S CB 1.904 65.117 63.200 0.021 0.000 1.056 186 S HN 0.646 nan 8.310 nan 0.000 0.481 187 P HA 0.027 nan 4.420 nan 0.000 0.231 187 P C 0.860 178.170 177.300 0.017 0.000 1.168 187 P CA 0.572 63.684 63.100 0.019 0.000 0.779 187 P CB -0.037 31.673 31.700 0.016 0.000 0.844 188 S N -1.232 114.477 115.700 0.015 0.000 2.556 188 S HA 0.166 4.636 4.470 0.000 0.000 0.216 188 S C 1.124 175.732 174.600 0.015 0.000 0.970 188 S CA -0.205 58.002 58.200 0.013 0.000 0.912 188 S CB -0.491 62.716 63.200 0.011 0.000 0.790 188 S HN 0.067 nan 8.310 nan 0.000 0.504 189 K N 1.368 121.779 120.400 0.019 0.000 3.101 189 K HA 0.395 4.715 4.320 0.000 0.000 0.229 189 K C -0.862 175.752 176.600 0.024 0.000 1.232 189 K CA -0.298 56.002 56.287 0.020 0.000 1.210 189 K CB -0.114 32.400 32.500 0.023 0.000 1.284 189 K HN 0.374 nan 8.250 nan 0.000 0.448 190 c N 0.000 118.612 118.600 0.021 0.000 2.653 190 c HA 0.000 4.570 4.570 0.000 0.000 0.325 190 c CA 0.000 56.343 56.329 0.023 0.000 1.963 190 c CB 0.000 42.525 42.510 0.024 0.000 2.134 190 c HN 0.000 nan 8.230 nan 0.000 0.568