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_B 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 0.000 175.366 175.328 0.063 0.000 0.993 17 H CA 0.000 56.076 56.048 0.046 0.000 1.023 17 H CB 0.000 29.782 29.762 0.034 0.000 1.292 18 H N 1.491 120.455 119.070 -0.177 0.000 2.819 18 H HA 0.411 4.967 4.556 0.000 0.000 0.303 18 H C -0.775 174.374 175.328 -0.298 0.000 1.058 18 H CA 0.355 56.275 56.048 -0.213 0.000 1.471 18 H CB 0.725 30.443 29.762 -0.073 0.000 1.480 18 H HN 0.513 nan 8.280 nan 0.000 0.517 19 S N 2.268 117.479 115.700 -0.815 0.000 2.689 19 S HA 0.615 5.085 4.470 0.000 0.000 0.306 19 S C -0.468 173.796 174.600 -0.561 0.000 1.104 19 S CA -0.504 57.367 58.200 -0.549 0.000 0.973 19 S CB 1.663 64.636 63.200 -0.377 0.000 1.121 19 S HN 0.844 nan 8.310 nan 0.000 0.523 20 A N 0.604 123.266 122.820 -0.264 0.000 2.351 20 A HA 0.570 4.890 4.320 0.000 0.000 0.257 20 A C 1.440 178.948 177.584 -0.125 0.000 1.087 20 A CA 0.034 51.980 52.037 -0.151 0.000 0.798 20 A CB -0.396 18.563 19.000 -0.069 0.000 1.033 20 A HN 0.959 nan 8.150 nan 0.000 0.488 21 G N -0.076 108.683 108.800 -0.068 0.000 2.422 21 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 21 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 21 G C 0.986 175.869 174.900 -0.029 0.000 1.146 21 G CA 1.030 46.106 45.100 -0.039 0.000 0.769 21 G HN 1.004 nan 8.290 nan 0.000 0.547 22 c N 2.071 120.655 118.600 -0.026 0.000 1.842 22 c HA 0.071 4.641 4.570 0.000 0.000 0.412 22 c C -1.518 172.564 174.090 -0.014 0.000 1.526 22 c CA -1.323 54.995 56.329 -0.019 0.000 1.520 22 c CB -0.063 42.431 42.510 -0.028 0.000 2.734 22 c HN 0.290 nan 8.230 nan 0.000 0.564 23 P HA 0.107 nan 4.420 nan 0.000 0.268 23 P C 0.490 177.788 177.300 -0.003 0.000 1.204 23 P CA 0.328 63.431 63.100 0.004 0.000 0.768 23 P CB 0.639 32.352 31.700 0.021 0.000 0.842 24 S N 2.053 117.750 115.700 -0.006 0.000 2.428 24 S HA -0.189 4.281 4.470 0.000 0.000 0.230 24 S C 1.475 176.073 174.600 -0.003 0.000 1.014 24 S CA 0.790 58.985 58.200 -0.008 0.000 0.957 24 S CB -0.740 62.455 63.200 -0.009 0.000 0.784 24 S HN 0.460 nan 8.310 nan 0.000 0.499 25 Q N 0.134 119.935 119.800 0.002 0.000 2.364 25 Q HA 0.086 4.426 4.340 0.000 0.000 0.207 25 Q C 0.620 176.623 176.000 0.006 0.000 0.970 25 Q CA 0.628 56.434 55.803 0.004 0.000 0.888 25 Q CB -0.313 28.429 28.738 0.008 0.000 0.951 25 Q HN 0.597 nan 8.270 nan 0.000 0.469 26 c N -0.210 118.393 118.600 0.005 0.000 2.484 26 c HA 0.644 5.214 4.570 0.000 0.000 0.409 26 c C 0.453 174.537 174.090 -0.010 0.000 1.434 26 c CA -0.955 55.376 56.329 0.004 0.000 1.913 26 c CB 1.441 43.957 42.510 0.010 0.000 2.028 26 c HN 0.347 nan 8.230 nan 0.000 0.516 27 S N -0.821 114.866 115.700 -0.022 0.000 2.548 27 S HA 0.740 5.211 4.470 0.000 0.000 0.286 27 S C -1.271 173.289 174.600 -0.068 0.000 1.098 27 S CA -0.547 57.629 58.200 -0.039 0.000 0.930 27 S CB 0.936 64.114 63.200 -0.037 0.000 1.070 27 S HN 0.802 nan 8.310 nan 0.000 0.480 28 c N 2.140 120.700 118.600 -0.068 0.000 2.498 28 c HA 0.781 5.351 4.570 0.000 0.000 0.316 28 c C -0.074 173.964 174.090 -0.086 0.000 1.209 28 c CA -0.470 55.810 56.329 -0.081 0.000 1.518 28 c CB 1.251 43.728 42.510 -0.055 0.000 2.147 28 c HN 1.051 nan 8.230 nan 0.000 0.483 29 D N 0.767 121.100 120.400 -0.112 0.000 2.494 29 D HA 0.220 4.860 4.640 0.000 0.000 0.259 29 D C 0.881 177.133 176.300 -0.079 0.000 1.109 29 D CA -0.285 53.653 54.000 -0.103 0.000 1.040 29 D CB 1.017 41.728 40.800 -0.149 0.000 1.175 29 D HN 0.530 nan 8.370 nan 0.000 0.584 30 Q N -0.617 119.145 119.800 -0.064 0.000 2.135 30 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 30 Q C 1.608 177.573 176.000 -0.057 0.000 0.981 30 Q CA 2.073 57.847 55.803 -0.048 0.000 0.856 30 Q CB -0.305 28.411 28.738 -0.036 0.000 0.902 30 Q HN 0.496 nan 8.270 nan 0.000 0.425 31 T N -1.648 112.859 114.554 -0.080 0.000 2.990 31 T HA 0.234 4.584 4.350 0.000 0.000 0.250 31 T C -0.600 174.025 174.700 -0.125 0.000 1.041 31 T CA -0.222 61.827 62.100 -0.084 0.000 1.010 31 T CB 0.184 69.007 68.868 -0.074 0.000 1.003 31 T HN 0.101 nan 8.240 nan 0.000 0.499 32 L N 2.330 123.446 121.223 -0.178 0.000 2.356 32 L HA 0.669 5.009 4.340 0.000 0.000 0.277 32 L C -1.099 175.630 176.870 -0.236 0.000 0.996 32 L CA -0.802 53.867 54.840 -0.286 0.000 0.822 32 L CB 1.947 43.724 42.059 -0.471 0.000 1.256 32 L HN -0.161 nan 8.230 nan 0.000 0.413 33 V N 5.057 124.855 119.914 -0.193 0.000 2.304 33 V HA 0.322 4.442 4.120 0.000 0.000 0.262 33 V C 0.133 176.150 176.094 -0.128 0.000 1.061 33 V CA -0.516 61.713 62.300 -0.118 0.000 0.872 33 V CB 0.438 32.241 31.823 -0.034 0.000 1.077 33 V HN 0.763 nan 8.190 nan 0.000 0.480 34 N N 4.002 122.611 118.700 -0.152 0.000 2.482 34 N HA 0.161 4.901 4.740 0.000 0.000 0.242 34 N C 0.056 175.589 175.510 0.038 0.000 1.100 34 N CA -0.259 52.736 53.050 -0.092 0.000 0.946 34 N CB 0.777 39.167 38.487 -0.161 0.000 1.227 34 N HN 0.643 nan 8.380 nan 0.000 0.508 35 c N 3.379 122.045 118.600 0.111 0.000 2.647 35 c HA 0.186 4.756 4.570 0.000 0.000 0.296 35 c C 0.824 174.969 174.090 0.092 0.000 1.403 35 c CA -0.624 55.757 56.329 0.086 0.000 1.781 35 c CB -1.725 40.832 42.510 0.079 0.000 2.464 35 c HN 0.649 nan 8.230 nan 0.000 0.559 36 Q N 0.673 120.563 119.800 0.151 0.000 2.312 36 Q HA 0.307 4.647 4.340 0.000 0.000 0.236 36 Q C 0.061 176.086 176.000 0.043 0.000 0.965 36 Q CA -0.093 55.770 55.803 0.100 0.000 0.894 36 Q CB 0.361 29.197 28.738 0.164 0.000 1.225 36 Q HN 0.273 nan 8.270 nan 0.000 0.478 37 N N 0.065 118.762 118.700 -0.005 0.000 2.741 37 N HA -0.190 4.550 4.740 0.000 0.000 0.250 37 N C -0.117 175.387 175.510 -0.010 0.000 1.115 37 N CA 1.457 54.498 53.050 -0.015 0.000 0.724 37 N CB -1.692 36.793 38.487 -0.003 0.000 1.090 37 N HN 0.816 nan 8.380 nan 0.000 0.558 38 I N -3.605 116.959 120.570 -0.011 0.000 3.856 38 I HA 0.326 4.496 4.170 0.000 0.000 0.330 38 I C 0.446 176.555 176.117 -0.013 0.000 1.546 38 I CA -0.436 60.860 61.300 -0.007 0.000 1.132 38 I CB 0.355 38.357 38.000 0.003 0.000 1.157 38 I HN -0.028 nan 8.210 nan 0.000 0.440 39 R N 1.079 121.565 120.500 -0.023 0.000 3.641 39 R HA -0.121 4.219 4.340 0.000 0.000 0.286 39 R C -0.407 175.881 176.300 -0.021 0.000 1.153 39 R CA 0.405 56.490 56.100 -0.024 0.000 0.775 39 R CB -2.200 28.090 30.300 -0.016 0.000 1.215 39 R HN 0.532 nan 8.270 nan 0.000 0.474 40 L N -0.054 121.153 121.223 -0.026 0.000 2.453 40 L HA 0.103 4.443 4.340 0.000 0.000 0.272 40 L C 1.636 178.495 176.870 -0.017 0.000 1.182 40 L CA 0.689 55.518 54.840 -0.017 0.000 0.858 40 L CB 0.860 42.910 42.059 -0.015 0.000 1.120 40 L HN 0.292 nan 8.230 nan 0.000 0.474 41 A N 1.978 124.796 122.820 -0.004 0.000 2.197 41 A HA 0.215 4.535 4.320 0.000 0.000 0.210 41 A C 0.680 178.274 177.584 0.016 0.000 1.180 41 A CA 0.628 52.666 52.037 0.002 0.000 0.846 41 A CB 0.124 19.125 19.000 0.002 0.000 0.884 41 A HN 0.707 nan 8.150 nan 0.000 0.487 42 S N -1.860 113.853 115.700 0.023 0.000 2.607 42 S HA 0.568 5.038 4.470 0.000 0.000 0.273 42 S C -0.787 173.848 174.600 0.058 0.000 1.148 42 S CA -0.639 57.586 58.200 0.040 0.000 0.833 42 S CB 1.159 64.371 63.200 0.019 0.000 1.130 42 S HN 0.281 nan 8.310 nan 0.000 0.470 43 V N 2.828 122.793 119.914 0.086 0.000 2.521 43 V HA 0.300 4.420 4.120 0.000 0.000 0.286 43 V C -1.988 174.144 176.094 0.065 0.000 1.034 43 V CA -0.866 61.504 62.300 0.117 0.000 1.045 43 V CB -0.125 31.778 31.823 0.134 0.000 0.974 43 V HN 0.791 nan 8.190 nan 0.000 0.480 44 P HA 0.325 nan 4.420 nan 0.000 0.272 44 P C -0.295 177.029 177.300 0.040 0.000 1.223 44 P CA -0.190 62.937 63.100 0.045 0.000 0.784 44 P CB 0.535 32.264 31.700 0.047 0.000 0.923 45 A N 1.518 124.352 122.820 0.023 0.000 2.366 45 A HA 0.506 4.826 4.320 0.000 0.000 0.249 45 A C 1.155 178.756 177.584 0.028 0.000 1.084 45 A CA 0.262 52.310 52.037 0.019 0.000 0.794 45 A CB -0.970 18.034 19.000 0.008 0.000 1.034 45 A HN 0.912 nan 8.150 nan 0.000 0.491 46 G N 0.277 109.097 108.800 0.034 0.000 2.256 46 G HA2 -0.180 3.780 3.960 0.000 0.000 0.272 46 G HA3 -0.180 3.780 3.960 0.000 0.000 0.272 46 G C -0.114 174.813 174.900 0.045 0.000 1.076 46 G CA 0.227 45.349 45.100 0.037 0.000 0.882 46 G HN 0.786 nan 8.290 nan 0.000 0.497 47 I N 2.174 122.785 120.570 0.068 0.000 2.452 47 I HA 0.207 4.377 4.170 0.000 0.000 0.287 47 I C -1.048 175.114 176.117 0.075 0.000 1.079 47 I CA -1.871 59.476 61.300 0.078 0.000 1.387 47 I CB 0.806 38.879 38.000 0.122 0.000 1.404 47 I HN 0.034 nan 8.210 nan 0.000 0.522 48 P HA 0.046 nan 4.420 nan 0.000 0.269 48 P C 0.593 177.926 177.300 0.055 0.000 1.209 48 P CA -0.206 62.921 63.100 0.044 0.000 0.776 48 P CB 0.596 32.309 31.700 0.021 0.000 0.876 49 T N -3.110 111.477 114.554 0.055 0.000 3.081 49 T HA -0.050 4.300 4.350 0.000 0.000 0.255 49 T C 0.830 175.551 174.700 0.036 0.000 1.113 49 T CA 0.409 62.546 62.100 0.061 0.000 1.082 49 T CB -0.514 68.388 68.868 0.058 0.000 0.939 49 T HN 0.428 nan 8.240 nan 0.000 0.506 50 D N 0.414 120.828 120.400 0.023 0.000 2.339 50 D HA 0.059 4.699 4.640 0.000 0.000 0.217 50 D C 0.356 176.657 176.300 0.002 0.000 1.050 50 D CA -0.128 53.879 54.000 0.011 0.000 0.856 50 D CB 0.048 40.852 40.800 0.007 0.000 0.922 50 D HN 0.172 nan 8.370 nan 0.000 0.518 51 K N 0.568 120.969 120.400 0.001 0.000 2.118 51 K HA 0.267 4.587 4.320 0.000 0.000 0.267 51 K C 0.771 177.359 176.600 -0.020 0.000 0.991 51 K CA -0.336 55.940 56.287 -0.018 0.000 0.916 51 K CB 1.760 34.244 32.500 -0.027 0.000 1.041 51 K HN 0.045 nan 8.250 nan 0.000 0.455 52 Q N 0.789 120.567 119.800 -0.037 0.000 2.352 52 Q HA 0.099 4.439 4.340 0.000 0.000 0.212 52 Q C -0.243 175.724 176.000 -0.055 0.000 0.888 52 Q CA 0.497 56.279 55.803 -0.036 0.000 0.934 52 Q CB 0.663 29.382 28.738 -0.031 0.000 1.093 52 Q HN 0.243 nan 8.270 nan 0.000 0.523 53 R N 0.724 121.175 120.500 -0.081 0.000 2.538 53 R HA 0.484 4.824 4.340 0.000 0.000 0.292 53 R C -1.745 174.492 176.300 -0.105 0.000 1.008 53 R CA -0.824 55.211 56.100 -0.107 0.000 0.896 53 R CB 1.943 32.149 30.300 -0.157 0.000 1.187 53 R HN -0.090 nan 8.270 nan 0.000 0.440 54 L N 3.184 124.402 121.223 -0.008 0.000 2.404 54 L HA 0.524 4.864 4.340 0.000 0.000 0.272 54 L C -1.776 175.287 176.870 0.321 0.000 0.980 54 L CA -0.604 54.285 54.840 0.082 0.000 0.836 54 L CB 1.112 43.215 42.059 0.074 0.000 1.238 54 L HN 0.549 nan 8.230 nan 0.000 0.408 55 W N 6.907 128.214 121.300 0.012 0.000 2.291 55 W HA 0.495 5.155 4.660 0.000 0.000 0.312 55 W C 0.071 176.614 176.519 0.039 0.000 1.061 55 W CA -0.790 56.595 57.345 0.067 0.000 1.296 55 W CB 1.070 30.574 29.460 0.072 0.000 1.223 55 W HN 0.438 nan 8.180 nan 0.000 0.421 56 L N 4.300 125.645 121.223 0.203 0.000 3.014 56 L HA 0.084 4.424 4.340 0.000 0.000 0.263 56 L C 1.085 177.805 176.870 -0.249 0.000 1.207 56 L CA -0.208 54.612 54.840 -0.034 0.000 1.017 56 L CB -0.389 41.615 42.059 -0.092 0.000 1.360 56 L HN 0.279 nan 8.230 nan 0.000 0.560 57 N N -0.137 118.487 118.700 -0.127 0.000 2.415 57 N HA -0.089 4.651 4.740 0.000 0.000 0.248 57 N C 0.213 175.620 175.510 -0.172 0.000 1.271 57 N CA -0.048 52.885 53.050 -0.197 0.000 0.913 57 N CB 0.291 38.650 38.487 -0.213 0.000 1.129 57 N HN 0.038 nan 8.380 nan 0.000 0.444 58 N N -0.229 118.363 118.700 -0.181 0.000 2.708 58 N HA -0.178 4.562 4.740 0.000 0.000 0.255 58 N C -1.430 174.010 175.510 -0.116 0.000 1.046 58 N CA 0.535 53.503 53.050 -0.138 0.000 0.715 58 N CB -1.020 37.395 38.487 -0.120 0.000 0.895 58 N HN 0.697 nan 8.380 nan 0.000 0.545 59 N N 0.069 118.683 118.700 -0.142 0.000 3.513 59 N HA 0.380 5.120 4.740 0.000 0.000 0.351 59 N C -0.400 175.047 175.510 -0.105 0.000 1.624 59 N CA -0.344 52.636 53.050 -0.116 0.000 0.712 59 N CB 0.401 38.804 38.487 -0.141 0.000 2.106 59 N HN 0.311 nan 8.380 nan 0.000 0.649 60 Q N 0.594 120.345 119.800 -0.081 0.000 2.144 60 Q HA 0.449 4.790 4.340 0.000 0.000 0.305 60 Q C -0.730 175.246 176.000 -0.040 0.000 0.876 60 Q CA -0.108 55.659 55.803 -0.061 0.000 1.130 60 Q CB 0.595 29.312 28.738 -0.035 0.000 1.267 60 Q HN 0.426 nan 8.270 nan 0.000 0.433 61 I N 1.365 121.909 120.570 -0.043 0.000 2.533 61 I HA -0.014 4.156 4.170 0.000 0.000 0.284 61 I C 1.430 177.591 176.117 0.073 0.000 1.109 61 I CA 0.461 61.785 61.300 0.039 0.000 1.412 61 I CB 1.145 39.211 38.000 0.109 0.000 1.396 61 I HN 0.243 nan 8.210 nan 0.000 0.543 62 T N 1.855 116.444 114.554 0.058 0.000 3.001 62 T HA 0.293 4.643 4.350 0.000 0.000 0.251 62 T C 0.533 175.259 174.700 0.044 0.000 1.040 62 T CA -0.036 62.087 62.100 0.038 0.000 0.985 62 T CB 0.234 69.117 68.868 0.024 0.000 1.011 62 T HN 0.480 nan 8.240 nan 0.000 0.509 63 K N 0.563 120.996 120.400 0.055 0.000 2.546 63 K HA 0.531 4.851 4.320 0.000 0.000 0.264 63 K C -1.802 174.794 176.600 -0.006 0.000 0.937 63 K CA -0.700 55.593 56.287 0.009 0.000 0.833 63 K CB 2.617 35.108 32.500 -0.015 0.000 1.378 63 K HN 0.075 nan 8.250 nan 0.000 0.432 64 L N 2.518 123.683 121.223 -0.098 0.000 2.296 64 L HA 0.317 4.657 4.340 0.000 0.000 0.286 64 L C 0.105 176.852 176.870 -0.204 0.000 1.023 64 L CA -0.929 53.789 54.840 -0.203 0.000 0.812 64 L CB 1.330 43.185 42.059 -0.339 0.000 1.223 64 L HN 0.394 nan 8.230 nan 0.000 0.421 65 E N 4.549 124.624 120.200 -0.209 0.000 2.360 65 E HA 0.189 4.539 4.350 0.000 0.000 0.269 65 E C -2.194 174.273 176.600 -0.221 0.000 1.022 65 E CA -1.926 54.366 56.400 -0.179 0.000 0.887 65 E CB 0.332 29.942 29.700 -0.149 0.000 0.990 65 E HN 0.272 nan 8.360 nan 0.000 0.426 66 P HA -0.014 nan 4.420 nan 0.000 0.264 66 P C 0.729 177.925 177.300 -0.173 0.000 1.193 66 P CA 0.652 63.650 63.100 -0.169 0.000 0.763 66 P CB 0.490 32.117 31.700 -0.122 0.000 0.810 67 G N 1.847 110.537 108.800 -0.183 0.000 2.195 67 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 67 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 67 G C 0.858 175.621 174.900 -0.228 0.000 0.984 67 G CA 0.124 45.122 45.100 -0.171 0.000 0.633 67 G HN 0.511 nan 8.290 nan 0.000 0.525 68 V N -0.042 119.675 119.914 -0.329 0.000 2.392 68 V HA 0.010 4.130 4.120 0.000 0.000 0.249 68 V C 2.060 177.967 176.094 -0.312 0.000 1.059 68 V CA 2.772 64.827 62.300 -0.409 0.000 1.051 68 V CB -0.409 31.038 31.823 -0.627 0.000 0.658 68 V HN 0.422 nan 8.190 nan 0.000 0.455 69 F N -0.067 119.860 119.950 -0.037 0.000 2.664 69 F HA 0.297 4.824 4.527 0.000 0.000 0.303 69 F C 1.666 177.484 175.800 0.030 0.000 1.092 69 F CA -0.428 57.586 58.000 0.023 0.000 1.305 69 F CB -0.544 38.504 39.000 0.080 0.000 1.054 69 F HN 0.199 nan 8.300 nan 0.000 0.565 70 D N -0.636 119.818 120.400 0.089 0.000 2.178 70 D HA -0.153 4.487 4.640 0.000 0.000 0.201 70 D C 1.817 178.261 176.300 0.239 0.000 0.980 70 D CA 1.450 55.511 54.000 0.100 0.000 0.842 70 D CB -0.168 40.624 40.800 -0.012 0.000 0.948 70 D HN 0.253 nan 8.370 nan 0.000 0.472 71 H N -0.571 118.556 119.070 0.095 0.000 2.548 71 H HA 0.221 4.777 4.556 0.000 0.000 0.265 71 H C 0.703 176.082 175.328 0.084 0.000 0.969 71 H CA 0.017 56.111 56.048 0.076 0.000 1.155 71 H CB -0.069 29.729 29.762 0.060 0.000 1.394 71 H HN 0.117 nan 8.280 nan 0.000 0.570 72 L N 1.241 122.604 121.223 0.234 0.000 2.796 72 L HA 0.104 4.444 4.340 0.000 0.000 0.235 72 L C 0.967 177.905 176.870 0.114 0.000 1.344 72 L CA -0.192 54.746 54.840 0.164 0.000 1.245 72 L CB 0.218 42.385 42.059 0.181 0.000 1.556 72 L HN 0.006 nan 8.230 nan 0.000 0.423 73 V N -0.126 119.848 119.914 0.101 0.000 3.041 73 V HA -0.101 4.019 4.120 0.000 0.000 0.260 73 V C 1.679 177.803 176.094 0.050 0.000 1.105 73 V CA 1.070 63.418 62.300 0.080 0.000 1.125 73 V CB -0.348 31.520 31.823 0.075 0.000 0.730 73 V HN 0.715 nan 8.190 nan 0.000 0.479 74 N N 0.177 118.901 118.700 0.040 0.000 2.322 74 N HA 0.102 4.842 4.740 0.000 0.000 0.194 74 N C 0.341 175.857 175.510 0.011 0.000 1.126 74 N CA -0.049 53.014 53.050 0.022 0.000 0.845 74 N CB 0.393 38.890 38.487 0.017 0.000 0.976 74 N HN 0.300 nan 8.380 nan 0.000 0.475 75 L N 1.620 122.850 121.223 0.010 0.000 2.455 75 L HA -0.005 4.335 4.340 0.000 0.000 0.272 75 L C 1.337 178.191 176.870 -0.026 0.000 1.174 75 L CA 0.787 55.617 54.840 -0.015 0.000 0.869 75 L CB 0.684 42.726 42.059 -0.029 0.000 1.130 75 L HN 0.058 nan 8.230 nan 0.000 0.474 76 Q N 2.270 122.048 119.800 -0.036 0.000 2.391 76 Q HA 0.160 4.500 4.340 0.000 0.000 0.243 76 Q C -0.118 175.851 176.000 -0.053 0.000 0.874 76 Q CA 0.146 55.929 55.803 -0.033 0.000 0.950 76 Q CB 0.921 29.648 28.738 -0.018 0.000 1.103 76 Q HN 0.669 nan 8.270 nan 0.000 0.544 77 Q N 1.109 120.857 119.800 -0.088 0.000 2.292 77 Q HA 0.467 4.807 4.340 0.000 0.000 0.270 77 Q C -2.060 173.825 176.000 -0.193 0.000 1.024 77 Q CA -0.538 55.165 55.803 -0.166 0.000 0.768 77 Q CB 1.664 30.277 28.738 -0.208 0.000 1.250 77 Q HN 0.066 nan 8.270 nan 0.000 0.447 78 L N 4.634 125.758 121.223 -0.166 0.000 2.406 78 L HA 0.493 4.833 4.340 0.000 0.000 0.270 78 L C -2.202 174.761 176.870 0.155 0.000 0.982 78 L CA -0.338 54.470 54.840 -0.054 0.000 0.843 78 L CB 1.183 43.163 42.059 -0.132 0.000 1.225 78 L HN 0.507 nan 8.230 nan 0.000 0.412 79 Y N 5.417 125.807 120.300 0.150 0.000 2.331 79 Y HA 0.404 4.954 4.550 0.000 0.000 0.338 79 Y C -0.020 175.963 175.900 0.139 0.000 0.976 79 Y CA -0.778 57.358 58.100 0.059 0.000 1.137 79 Y CB 1.444 39.784 38.460 -0.200 0.000 1.172 79 Y HN 0.620 nan 8.280 nan 0.000 0.478 80 F N 3.093 123.150 119.950 0.177 0.000 2.817 80 F HA 0.226 4.753 4.527 0.000 0.000 0.319 80 F C 0.477 176.308 175.800 0.052 0.000 1.136 80 F CA -0.625 57.457 58.000 0.137 0.000 1.177 80 F CB 0.281 39.401 39.000 0.200 0.000 1.088 80 F HN 0.455 nan 8.300 nan 0.000 0.520 81 N N -0.137 118.590 118.700 0.044 0.000 2.453 81 N HA -0.027 4.713 4.740 0.000 0.000 0.253 81 N C 0.291 175.723 175.510 -0.131 0.000 1.252 81 N CA 0.738 53.751 53.050 -0.061 0.000 0.917 81 N CB 0.994 39.384 38.487 -0.162 0.000 1.117 81 N HN 0.092 nan 8.380 nan 0.000 0.442 82 S N -0.250 115.378 115.700 -0.121 0.000 3.697 82 S HA -0.131 4.339 4.470 0.000 0.000 0.388 82 S C -0.518 173.993 174.600 -0.148 0.000 0.941 82 S CA 0.219 58.342 58.200 -0.129 0.000 1.247 82 S CB -1.459 61.662 63.200 -0.132 0.000 0.904 82 S HN 0.791 nan 8.310 nan 0.000 0.518 83 N N 0.578 119.193 118.700 -0.142 0.000 3.255 83 N HA 0.456 5.196 4.740 0.000 0.000 0.359 83 N C 0.018 175.389 175.510 -0.231 0.000 1.463 83 N CA -0.727 52.233 53.050 -0.151 0.000 0.695 83 N CB 0.522 38.932 38.487 -0.128 0.000 1.581 83 N HN 0.030 nan 8.380 nan 0.000 0.622 84 K N 1.108 121.385 120.400 -0.206 0.000 2.934 84 K HA 0.397 4.718 4.320 0.000 0.000 0.210 84 K C -0.435 176.021 176.600 -0.240 0.000 1.122 84 K CA -0.147 55.888 56.287 -0.419 0.000 1.033 84 K CB 0.107 32.489 32.500 -0.197 0.000 0.779 84 K HN 0.390 nan 8.250 nan 0.000 0.459 85 L N 0.767 121.923 121.223 -0.111 0.000 2.410 85 L HA 0.105 4.445 4.340 0.000 0.000 0.273 85 L C 1.623 178.496 176.870 0.004 0.000 1.152 85 L CA 0.204 55.050 54.840 0.010 0.000 0.855 85 L CB 1.013 43.126 42.059 0.089 0.000 1.129 85 L HN 0.114 nan 8.230 nan 0.000 0.463 86 T N 1.403 115.977 114.554 0.034 0.000 2.990 86 T HA 0.365 4.715 4.350 0.000 0.000 0.249 86 T C 0.221 174.936 174.700 0.026 0.000 1.039 86 T CA 0.499 62.628 62.100 0.049 0.000 1.036 86 T CB 0.294 69.200 68.868 0.063 0.000 0.994 86 T HN 0.693 nan 8.240 nan 0.000 0.489 87 A N 0.810 123.638 122.820 0.014 0.000 2.587 87 A HA 0.718 5.038 4.320 0.000 0.000 0.293 87 A C -1.737 175.832 177.584 -0.025 0.000 1.087 87 A CA -0.663 51.375 52.037 0.002 0.000 0.692 87 A CB 1.230 20.222 19.000 -0.013 0.000 1.291 87 A HN 0.231 nan 8.150 nan 0.000 0.407 88 I N 1.813 122.358 120.570 -0.041 0.000 2.418 88 I HA 0.410 4.580 4.170 0.000 0.000 0.287 88 I C -2.403 173.625 176.117 -0.148 0.000 1.008 88 I CA -2.329 58.905 61.300 -0.109 0.000 1.104 88 I CB 1.286 39.261 38.000 -0.042 0.000 1.264 88 I HN 0.348 nan 8.210 nan 0.000 0.438 89 P HA 0.202 nan 4.420 nan 0.000 0.268 89 P C 0.957 178.136 177.300 -0.202 0.000 1.205 89 P CA -0.050 62.944 63.100 -0.177 0.000 0.771 89 P CB 0.580 32.169 31.700 -0.186 0.000 0.858 90 T N 1.364 115.822 114.554 -0.161 0.000 2.699 90 T HA -0.121 4.230 4.350 0.000 0.000 0.268 90 T C 1.655 176.269 174.700 -0.144 0.000 1.036 90 T CA 1.990 63.992 62.100 -0.162 0.000 1.147 90 T CB -0.670 68.114 68.868 -0.142 0.000 0.862 90 T HN 0.667 nan 8.240 nan 0.000 0.446 91 G N 0.069 108.793 108.800 -0.127 0.000 3.371 91 G HA2 0.229 4.190 3.960 0.000 0.000 0.248 91 G HA3 0.229 4.190 3.960 0.000 0.000 0.248 91 G C 1.305 176.150 174.900 -0.092 0.000 1.161 91 G CA -0.206 44.846 45.100 -0.079 0.000 0.796 91 G HN 0.380 nan 8.290 nan 0.000 0.539 92 V N -0.096 119.681 119.914 -0.228 0.000 2.626 92 V HA 0.035 4.155 4.120 0.000 0.000 0.252 92 V C 1.657 177.683 176.094 -0.112 0.000 1.067 92 V CA 1.318 63.437 62.300 -0.301 0.000 1.081 92 V CB -0.374 31.115 31.823 -0.557 0.000 0.686 92 V HN 0.356 nan 8.190 nan 0.000 0.468 93 F N -0.423 119.615 119.950 0.147 0.000 2.664 93 F HA 0.280 4.807 4.527 0.000 0.000 0.303 93 F C 1.700 177.568 175.800 0.112 0.000 1.092 93 F CA -0.503 57.588 58.000 0.151 0.000 1.305 93 F CB -0.511 38.582 39.000 0.155 0.000 1.054 93 F HN 0.174 nan 8.300 nan 0.000 0.565 94 D N 0.625 121.160 120.400 0.225 0.000 2.190 94 D HA -0.140 4.500 4.640 0.000 0.000 0.200 94 D C 1.869 178.255 176.300 0.143 0.000 0.992 94 D CA 1.222 55.316 54.000 0.157 0.000 0.854 94 D CB 0.071 40.925 40.800 0.090 0.000 0.936 94 D HN 0.088 nan 8.370 nan 0.000 0.462 95 K N -0.026 120.466 120.400 0.152 0.000 2.374 95 K HA 0.172 4.492 4.320 0.000 0.000 0.196 95 K C 0.703 177.379 176.600 0.127 0.000 1.023 95 K CA -0.051 56.314 56.287 0.131 0.000 1.103 95 K CB 0.562 33.143 32.500 0.136 0.000 0.848 95 K HN 0.234 nan 8.250 nan 0.000 0.528 96 L N 2.632 123.942 121.223 0.145 0.000 2.796 96 L HA 0.088 4.428 4.340 0.000 0.000 0.235 96 L C 1.224 178.132 176.870 0.063 0.000 1.344 96 L CA -0.112 54.786 54.840 0.098 0.000 1.245 96 L CB -0.533 41.583 42.059 0.094 0.000 1.556 96 L HN 0.083 nan 8.230 nan 0.000 0.423 97 T N -4.126 110.468 114.554 0.065 0.000 3.072 97 T HA -0.080 4.270 4.350 0.000 0.000 0.266 97 T C 1.385 176.107 174.700 0.037 0.000 1.127 97 T CA 0.503 62.636 62.100 0.056 0.000 1.107 97 T CB 0.078 68.982 68.868 0.059 0.000 0.910 97 T HN 0.386 nan 8.240 nan 0.000 0.513 98 Q N 0.099 119.916 119.800 0.028 0.000 2.319 98 Q HA 0.334 4.674 4.340 0.000 0.000 0.202 98 Q C 0.272 176.274 176.000 0.003 0.000 0.896 98 Q CA -0.213 55.600 55.803 0.017 0.000 0.942 98 Q CB 0.061 28.808 28.738 0.016 0.000 1.083 98 Q HN 0.438 nan 8.270 nan 0.000 0.510 99 L N 2.598 123.815 121.223 -0.011 0.000 2.410 99 L HA 0.005 4.345 4.340 0.000 0.000 0.273 99 L C 1.211 178.065 176.870 -0.028 0.000 1.144 99 L CA 0.784 55.601 54.840 -0.039 0.000 0.863 99 L CB 0.956 42.964 42.059 -0.086 0.000 1.140 99 L HN 0.108 nan 8.230 nan 0.000 0.463 100 T N 0.521 115.069 114.554 -0.010 0.000 2.990 100 T HA 0.227 4.577 4.350 0.000 0.000 0.249 100 T C 0.493 175.228 174.700 0.058 0.000 1.039 100 T CA 0.009 62.124 62.100 0.026 0.000 1.036 100 T CB 0.066 68.962 68.868 0.047 0.000 0.994 100 T HN 0.596 nan 8.240 nan 0.000 0.489 101 Q N 0.753 120.580 119.800 0.045 0.000 2.304 101 Q HA 0.684 5.024 4.340 0.000 0.000 0.270 101 Q C -2.144 173.928 176.000 0.120 0.000 1.035 101 Q CA -0.883 55.004 55.803 0.140 0.000 0.781 101 Q CB 2.809 31.661 28.738 0.189 0.000 1.261 101 Q HN 0.237 nan 8.270 nan 0.000 0.444 102 L N 2.436 123.758 121.223 0.164 0.000 2.404 102 L HA 0.493 4.833 4.340 0.000 0.000 0.272 102 L C -1.745 175.314 176.870 0.315 0.000 0.980 102 L CA -0.270 54.629 54.840 0.098 0.000 0.836 102 L CB 1.702 43.632 42.059 -0.215 0.000 1.238 102 L HN 0.484 nan 8.230 nan 0.000 0.408 103 D N 4.837 125.485 120.400 0.413 0.000 2.381 103 D HA 0.381 5.021 4.640 0.000 0.000 0.235 103 D C -0.022 176.427 176.300 0.249 0.000 1.068 103 D CA -0.062 54.144 54.000 0.343 0.000 0.832 103 D CB 1.301 42.161 40.800 0.100 0.000 1.101 103 D HN 0.675 nan 8.370 nan 0.000 0.515 104 L N 3.372 124.725 121.223 0.218 0.000 3.122 104 L HA 0.176 4.516 4.340 0.000 0.000 0.274 104 L C 0.507 177.431 176.870 0.090 0.000 1.222 104 L CA -0.564 54.404 54.840 0.213 0.000 1.028 104 L CB -0.177 42.048 42.059 0.278 0.000 1.386 104 L HN 0.305 nan 8.230 nan 0.000 0.578 105 N N -0.763 117.906 118.700 -0.052 0.000 2.479 105 N HA -0.020 4.721 4.740 0.000 0.000 0.257 105 N C 0.293 175.678 175.510 -0.210 0.000 1.232 105 N CA 0.054 52.921 53.050 -0.305 0.000 0.920 105 N CB 0.417 38.335 38.487 -0.949 0.000 1.105 105 N HN 0.113 nan 8.380 nan 0.000 0.444 106 D N -0.532 119.754 120.400 -0.189 0.000 2.760 106 D HA -0.195 4.445 4.640 0.000 0.000 0.244 106 D C -1.133 175.112 176.300 -0.093 0.000 1.123 106 D CA 0.647 54.583 54.000 -0.106 0.000 0.719 106 D CB -1.342 39.399 40.800 -0.098 0.000 1.045 106 D HN 0.673 nan 8.370 nan 0.000 0.426 107 N N -0.593 118.050 118.700 -0.095 0.000 3.061 107 N HA 0.321 5.061 4.740 0.000 0.000 0.346 107 N C 0.056 175.545 175.510 -0.035 0.000 1.392 107 N CA -0.479 52.491 53.050 -0.132 0.000 0.762 107 N CB 0.496 38.949 38.487 -0.057 0.000 1.367 107 N HN 0.169 nan 8.380 nan 0.000 0.607 108 H N 0.446 119.449 119.070 -0.111 0.000 2.481 108 H HA 0.395 4.951 4.556 0.000 0.000 0.273 108 H C -0.354 174.857 175.328 -0.194 0.000 1.145 108 H CA -0.188 55.777 56.048 -0.139 0.000 0.964 108 H CB -0.284 29.434 29.762 -0.073 0.000 1.722 108 H HN 0.183 nan 8.280 nan 0.000 0.573 109 L N 0.779 121.863 121.223 -0.231 0.000 2.367 109 L HA 0.136 4.476 4.340 0.000 0.000 0.275 109 L C 1.345 177.975 176.870 -0.399 0.000 1.129 109 L CA 0.143 54.804 54.840 -0.299 0.000 0.839 109 L CB 1.260 43.099 42.059 -0.367 0.000 1.133 109 L HN 0.122 nan 8.230 nan 0.000 0.453 110 K N 1.003 121.366 120.400 -0.061 0.000 2.335 110 K HA 0.127 4.447 4.320 0.000 0.000 0.195 110 K C 0.326 177.152 176.600 0.377 0.000 1.058 110 K CA 0.334 56.676 56.287 0.091 0.000 0.988 110 K CB 0.688 33.231 32.500 0.072 0.000 0.880 110 K HN 0.760 nan 8.250 nan 0.000 0.513 111 S N -0.442 115.505 115.700 0.412 0.000 2.636 111 S HA 0.461 4.931 4.470 0.000 0.000 0.268 111 S C -1.523 173.292 174.600 0.359 0.000 1.159 111 S CA -1.073 57.385 58.200 0.430 0.000 0.815 111 S CB 1.313 64.639 63.200 0.210 0.000 1.130 111 S HN -0.093 nan 8.310 nan 0.000 0.471 112 I N 1.851 122.530 120.570 0.183 0.000 2.406 112 I HA 0.502 4.672 4.170 0.000 0.000 0.290 112 I C -2.583 173.506 176.117 -0.048 0.000 0.999 112 I CA -2.261 59.053 61.300 0.023 0.000 1.124 112 I CB 1.157 39.062 38.000 -0.158 0.000 1.289 112 I HN 0.504 nan 8.210 nan 0.000 0.441 113 P HA 0.116 nan 4.420 nan 0.000 0.268 113 P C 0.001 177.004 177.300 -0.495 0.000 1.205 113 P CA -0.398 62.570 63.100 -0.221 0.000 0.771 113 P CB 0.533 32.115 31.700 -0.197 0.000 0.858 114 R N 2.314 122.517 120.500 -0.495 0.000 2.494 114 R HA 0.132 4.472 4.340 0.000 0.000 0.291 114 R C 1.154 176.953 176.300 -0.834 0.000 0.953 114 R CA 1.441 57.055 56.100 -0.811 0.000 1.098 114 R CB -1.013 29.087 30.300 -0.333 0.000 0.911 114 R HN 0.867 nan 8.270 nan 0.000 0.407 115 G N 2.345 110.385 108.800 -1.266 0.000 2.179 115 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 115 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 115 G C 0.777 175.476 174.900 -0.335 0.000 0.977 115 G CA 0.490 45.282 45.100 -0.513 0.000 0.641 115 G HN 0.826 nan 8.290 nan 0.000 0.533 116 A N -0.357 122.155 122.820 -0.514 0.000 1.972 116 A HA 0.352 4.672 4.320 0.000 0.000 0.219 116 A C 1.664 179.314 177.584 0.111 0.000 1.169 116 A CA 2.034 53.928 52.037 -0.238 0.000 0.635 116 A CB -0.364 18.397 19.000 -0.398 0.000 0.810 116 A HN 0.700 nan 8.150 nan 0.000 0.446 117 F N 0.127 120.125 119.950 0.080 0.000 2.693 117 F HA 0.167 4.694 4.527 0.000 0.000 0.303 117 F C 1.140 177.032 175.800 0.154 0.000 1.097 117 F CA -0.955 57.058 58.000 0.022 0.000 1.330 117 F CB -0.491 38.259 39.000 -0.417 0.000 1.067 117 F HN 0.138 nan 8.300 nan 0.000 0.565 118 D N 0.509 121.100 120.400 0.319 0.000 2.133 118 D HA -0.178 4.462 4.640 0.000 0.000 0.195 118 D C 1.516 177.945 176.300 0.216 0.000 0.997 118 D CA 1.379 55.537 54.000 0.264 0.000 0.840 118 D CB -0.086 40.810 40.800 0.160 0.000 0.947 118 D HN 0.130 nan 8.370 nan 0.000 0.452 119 N N -0.242 118.572 118.700 0.191 0.000 2.336 119 N HA 0.076 4.816 4.740 0.000 0.000 0.189 119 N C 0.224 175.816 175.510 0.136 0.000 1.113 119 N CA 0.017 53.156 53.050 0.149 0.000 0.858 119 N CB 0.281 38.847 38.487 0.133 0.000 0.970 119 N HN 0.220 nan 8.380 nan 0.000 0.471 120 L N 0.874 122.188 121.223 0.151 0.000 2.796 120 L HA 0.202 4.542 4.340 0.000 0.000 0.235 120 L C 1.095 178.009 176.870 0.074 0.000 1.344 120 L CA 0.011 54.898 54.840 0.078 0.000 1.245 120 L CB -0.051 42.005 42.059 -0.005 0.000 1.556 120 L HN -0.115 nan 8.230 nan 0.000 0.423 121 K N -0.580 119.869 120.400 0.081 0.000 2.487 121 K HA 0.048 4.368 4.320 0.000 0.000 0.192 121 K C 1.365 177.994 176.600 0.049 0.000 1.027 121 K CA 0.236 56.569 56.287 0.078 0.000 1.054 121 K CB 0.311 32.861 32.500 0.083 0.000 0.824 121 K HN 0.290 nan 8.250 nan 0.000 0.510 122 S N 0.832 116.552 115.700 0.033 0.000 2.556 122 S HA 0.155 4.625 4.470 0.000 0.000 0.216 122 S C 0.462 175.071 174.600 0.014 0.000 0.970 122 S CA -0.212 58.001 58.200 0.023 0.000 0.912 122 S CB 0.089 63.301 63.200 0.020 0.000 0.790 122 S HN 0.192 nan 8.310 nan 0.000 0.504 123 L N 2.776 124.001 121.223 0.003 0.000 2.513 123 L HA 0.063 4.403 4.340 0.000 0.000 0.272 123 L C 1.725 178.593 176.870 -0.004 0.000 1.187 123 L CA 0.169 55.003 54.840 -0.011 0.000 0.895 123 L CB 0.647 42.681 42.059 -0.041 0.000 1.147 123 L HN 0.294 nan 8.230 nan 0.000 0.483 124 T N -1.982 112.596 114.554 0.041 0.000 2.969 124 T HA 0.139 4.489 4.350 0.000 0.000 0.250 124 T C 0.296 174.887 174.700 -0.183 0.000 1.021 124 T CA -0.022 62.080 62.100 0.004 0.000 1.003 124 T CB 0.118 69.075 68.868 0.148 0.000 1.040 124 T HN 0.544 nan 8.240 nan 0.000 0.492 125 H N 0.107 119.102 119.070 -0.125 0.000 2.934 125 H HA 0.704 5.260 4.556 0.000 0.000 0.340 125 H C -1.470 173.686 175.328 -0.287 0.000 1.008 125 H CA -0.773 55.117 56.048 -0.264 0.000 1.317 125 H CB 1.773 31.416 29.762 -0.199 0.000 1.670 125 H HN 0.294 nan 8.280 nan 0.000 0.516 126 I N 3.211 123.588 120.570 -0.322 0.000 2.582 126 I HA 0.403 4.573 4.170 0.000 0.000 0.292 126 I C -1.483 174.421 176.117 -0.354 0.000 1.066 126 I CA -0.943 60.221 61.300 -0.226 0.000 1.053 126 I CB 1.374 39.278 38.000 -0.160 0.000 1.241 126 I HN 0.546 nan 8.210 nan 0.000 0.421 127 Y N 6.940 127.268 120.300 0.047 0.000 2.328 127 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 127 Y C 0.248 176.230 175.900 0.136 0.000 0.958 127 Y CA -0.584 57.583 58.100 0.112 0.000 1.167 127 Y CB 1.572 40.081 38.460 0.082 0.000 1.151 127 Y HN 0.432 nan 8.280 nan 0.000 0.470 128 L N 3.182 124.622 121.223 0.362 0.000 3.086 128 L HA 0.183 4.523 4.340 0.000 0.000 0.274 128 L C -0.177 177.015 176.870 0.537 0.000 1.184 128 L CA -0.461 54.645 54.840 0.444 0.000 1.002 128 L CB 0.165 42.460 42.059 0.394 0.000 1.383 128 L HN 0.605 nan 8.230 nan 0.000 0.582 129 Y N -1.790 118.717 120.300 0.345 0.000 2.296 129 Y HA 0.286 4.836 4.550 0.000 0.000 0.343 129 Y C 1.076 177.101 175.900 0.207 0.000 1.292 129 Y CA -1.079 57.196 58.100 0.291 0.000 1.490 129 Y CB -0.013 38.573 38.460 0.209 0.000 1.359 129 Y HN 0.050 nan 8.280 nan 0.000 0.599 130 N N 1.125 120.013 118.700 0.313 0.000 2.725 130 N HA -0.254 4.486 4.740 0.000 0.000 0.251 130 N C -1.778 173.708 175.510 -0.041 0.000 1.031 130 N CA 0.708 53.833 53.050 0.125 0.000 0.720 130 N CB -1.369 37.200 38.487 0.136 0.000 0.930 130 N HN 0.808 nan 8.380 nan 0.000 0.543 131 N N 0.125 118.732 118.700 -0.154 0.000 2.269 131 N HA 0.371 5.111 4.740 0.000 0.000 0.304 131 N C -2.666 172.516 175.510 -0.548 0.000 1.072 131 N CA -1.133 51.612 53.050 -0.509 0.000 0.802 131 N CB 1.987 39.811 38.487 -1.104 0.000 1.348 131 N HN 0.033 nan 8.380 nan 0.000 0.484 132 P HA 0.093 nan 4.420 nan 0.000 0.226 132 P C -0.631 176.597 177.300 -0.120 0.000 1.783 132 P CA -0.242 62.746 63.100 -0.188 0.000 0.980 132 P CB -0.851 30.775 31.700 -0.123 0.000 1.967 133 W N 1.164 122.506 121.300 0.070 0.000 2.295 133 W HA 0.033 4.693 4.660 0.000 0.000 0.335 133 W C 0.967 177.517 176.519 0.052 0.000 1.351 133 W CA -0.436 56.949 57.345 0.066 0.000 1.273 133 W CB 0.263 29.768 29.460 0.075 0.000 1.214 133 W HN 0.217 nan 8.180 nan 0.000 0.563 134 D N 3.753 124.327 120.400 0.291 0.000 2.479 134 D HA 0.144 4.784 4.640 0.000 0.000 0.218 134 D C 0.213 176.603 176.300 0.150 0.000 1.131 134 D CA -0.363 53.737 54.000 0.166 0.000 0.916 134 D CB 0.308 41.177 40.800 0.116 0.000 1.022 134 D HN 0.360 nan 8.370 nan 0.000 0.515 135 c N 2.604 121.285 118.600 0.136 0.000 2.576 135 c HA 0.078 4.649 4.570 0.000 0.000 0.267 135 c C 2.020 176.153 174.090 0.072 0.000 1.364 135 c CA -0.125 56.265 56.329 0.102 0.000 1.723 135 c CB -0.800 41.768 42.510 0.097 0.000 1.778 135 c HN 0.642 nan 8.230 nan 0.000 0.572 136 E N -0.415 119.825 120.200 0.066 0.000 2.371 136 E HA -0.055 4.296 4.350 0.000 0.000 0.194 136 E C 0.920 177.548 176.600 0.047 0.000 1.012 136 E CA 0.221 56.651 56.400 0.049 0.000 0.860 136 E CB 0.200 29.925 29.700 0.042 0.000 0.811 136 E HN 0.582 nan 8.360 nan 0.000 0.502 137 c N 1.042 119.676 118.600 0.057 0.000 2.369 137 c HA 0.270 4.840 4.570 0.000 0.000 0.358 137 c C 1.714 175.836 174.090 0.054 0.000 1.274 137 c CA -0.564 55.796 56.329 0.052 0.000 1.935 137 c CB 0.377 42.923 42.510 0.059 0.000 2.431 137 c HN 0.381 nan 8.230 nan 0.000 0.545 138 R N 2.200 122.726 120.500 0.043 0.000 2.241 138 R HA -0.077 4.263 4.340 0.000 0.000 0.224 138 R C 1.258 177.588 176.300 0.049 0.000 1.101 138 R CA 1.623 57.749 56.100 0.042 0.000 0.995 138 R CB -0.113 30.207 30.300 0.033 0.000 0.870 138 R HN 0.804 nan 8.270 nan 0.000 0.463 139 D N 0.564 120.995 120.400 0.052 0.000 2.265 139 D HA -0.185 4.455 4.640 0.000 0.000 0.208 139 D C 1.481 177.829 176.300 0.080 0.000 0.977 139 D CA 0.783 54.818 54.000 0.059 0.000 0.871 139 D CB -0.062 40.771 40.800 0.056 0.000 0.925 139 D HN 0.245 nan 8.370 nan 0.000 0.485 140 I N 0.737 121.356 120.570 0.082 0.000 2.700 140 I HA -0.197 3.973 4.170 0.000 0.000 0.261 140 I C 1.841 177.986 176.117 0.046 0.000 1.219 140 I CA 0.664 62.007 61.300 0.072 0.000 1.463 140 I CB -0.105 37.942 38.000 0.078 0.000 1.092 140 I HN -0.096 nan 8.210 nan 0.000 0.452 141 M N -1.100 118.537 119.600 0.062 0.000 2.202 141 M HA -0.256 4.224 4.480 0.000 0.000 0.262 141 M C 2.269 178.621 176.300 0.087 0.000 1.063 141 M CA 1.657 56.992 55.300 0.059 0.000 1.097 141 M CB -1.568 31.069 32.600 0.061 0.000 1.382 141 M HN 0.395 nan 8.290 nan 0.000 0.413 142 Y N 0.996 121.294 120.300 -0.003 0.000 2.181 142 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 142 Y C 2.246 178.158 175.900 0.020 0.000 1.146 142 Y CA 1.565 59.667 58.100 0.004 0.000 1.164 142 Y CB -0.426 38.004 38.460 -0.050 0.000 0.982 142 Y HN 0.121 nan 8.280 nan 0.000 0.515 143 L N 0.963 122.116 121.223 -0.117 0.000 2.056 143 L HA -0.131 4.209 4.340 0.000 0.000 0.207 143 L C 2.696 179.483 176.870 -0.138 0.000 1.078 143 L CA 1.757 56.445 54.840 -0.253 0.000 0.749 143 L CB -0.916 40.940 42.059 -0.339 0.000 0.901 143 L HN 0.212 nan 8.230 nan 0.000 0.433 144 R N -0.242 120.201 120.500 -0.094 0.000 2.094 144 R HA -0.208 4.133 4.340 0.000 0.000 0.239 144 R C 1.966 178.248 176.300 -0.030 0.000 1.137 144 R CA 2.041 58.109 56.100 -0.054 0.000 0.943 144 R CB -0.521 29.763 30.300 -0.027 0.000 0.850 144 R HN 0.486 nan 8.270 nan 0.000 0.433 145 N N -0.115 118.570 118.700 -0.024 0.000 2.120 145 N HA -0.193 4.547 4.740 0.000 0.000 0.188 145 N C 1.365 176.873 175.510 -0.003 0.000 1.024 145 N CA 1.343 54.384 53.050 -0.014 0.000 0.852 145 N CB -0.654 37.844 38.487 0.019 0.000 1.003 145 N HN 0.359 nan 8.380 nan 0.000 0.424 146 W N 1.704 122.853 121.300 -0.251 0.000 2.355 146 W HA -0.111 4.549 4.660 0.000 0.000 0.309 146 W C 2.029 178.563 176.519 0.026 0.000 1.206 146 W CA 1.025 58.279 57.345 -0.151 0.000 1.284 146 W CB -0.307 28.872 29.460 -0.469 0.000 1.145 146 W HN -0.229 nan 8.180 nan 0.000 0.502 147 V N 1.062 121.109 119.914 0.221 0.000 2.343 147 V HA -0.309 3.811 4.120 0.000 0.000 0.247 147 V C 2.426 178.468 176.094 -0.087 0.000 1.051 147 V CA 2.138 64.480 62.300 0.069 0.000 1.036 147 V CB -1.701 30.164 31.823 0.069 0.000 0.654 147 V HN 0.321 nan 8.190 nan 0.000 0.451 148 A N -0.203 122.568 122.820 -0.081 0.000 1.972 148 A HA -0.219 4.101 4.320 0.000 0.000 0.219 148 A C 1.826 179.294 177.584 -0.193 0.000 1.169 148 A CA 1.966 53.936 52.037 -0.112 0.000 0.635 148 A CB -0.469 18.482 19.000 -0.080 0.000 0.810 148 A HN 0.559 nan 8.150 nan 0.000 0.446 149 D N -1.355 118.880 120.400 -0.274 0.000 2.348 149 D HA 0.079 4.719 4.640 0.000 0.000 0.211 149 D C -0.160 175.629 176.300 -0.852 0.000 0.998 149 D CA 0.772 54.474 54.000 -0.497 0.000 0.873 149 D CB -0.066 40.414 40.800 -0.533 0.000 0.925 149 D HN 0.666 nan 8.370 nan 0.000 0.524 150 H N -1.427 117.313 119.070 -0.550 0.000 2.674 150 H HA 0.156 4.712 4.556 0.000 0.000 0.235 150 H C 1.298 176.383 175.328 -0.405 0.000 1.330 150 H CA -0.086 55.606 56.048 -0.592 0.000 1.052 150 H CB 0.221 29.338 29.762 -1.075 0.000 1.954 150 H HN -0.102 nan 8.280 nan 0.000 0.566 151 T N -2.425 111.998 114.554 -0.218 0.000 2.881 151 T HA -0.205 4.145 4.350 0.000 0.000 0.270 151 T C 2.123 176.732 174.700 -0.152 0.000 1.068 151 T CA 1.352 63.358 62.100 -0.156 0.000 1.131 151 T CB -0.160 68.630 68.868 -0.131 0.000 0.871 151 T HN 0.411 nan 8.240 nan 0.000 0.479 152 S N 1.815 117.416 115.700 -0.164 0.000 2.561 152 S HA 0.106 4.577 4.470 0.000 0.000 0.225 152 S C 1.798 176.278 174.600 -0.200 0.000 0.977 152 S CA 0.375 58.478 58.200 -0.162 0.000 0.926 152 S CB -0.945 62.168 63.200 -0.145 0.000 0.769 152 S HN 0.883 nan 8.310 nan 0.000 0.533 153 I N -2.053 118.396 120.570 -0.201 0.000 4.082 153 I HA 0.452 4.622 4.170 0.000 0.000 0.337 153 I C -0.444 175.523 176.117 -0.251 0.000 1.352 153 I CA -0.547 60.603 61.300 -0.248 0.000 1.097 153 I CB 0.533 38.420 38.000 -0.188 0.000 1.048 153 I HN -0.069 nan 8.210 nan 0.000 0.393 154 V N 4.317 124.121 119.914 -0.183 0.000 2.455 154 V HA 0.367 4.487 4.120 0.000 0.000 0.273 154 V C 0.248 176.214 176.094 -0.213 0.000 1.045 154 V CA 0.231 62.444 62.300 -0.146 0.000 0.976 154 V CB 0.946 32.742 31.823 -0.045 0.000 0.993 154 V HN 0.280 nan 8.190 nan 0.000 0.475 155 M N 5.777 125.190 119.600 -0.311 0.000 2.591 155 M HA 0.620 5.100 4.480 0.000 0.000 0.306 155 M C -0.404 175.791 176.300 -0.176 0.000 1.190 155 M CA -0.599 54.482 55.300 -0.366 0.000 0.889 155 M CB 2.614 34.763 32.600 -0.752 0.000 1.728 155 M HN 0.795 nan 8.290 nan 0.000 0.458 156 R N 0.012 120.430 120.500 -0.136 0.000 2.892 156 R HA 0.726 5.066 4.340 0.000 0.000 0.265 156 R C -1.790 174.461 176.300 -0.080 0.000 1.025 156 R CA -0.717 55.281 56.100 -0.170 0.000 0.982 156 R CB 1.341 31.376 30.300 -0.441 0.000 1.185 156 R HN 0.632 nan 8.270 nan 0.000 0.484 157 W N 1.969 123.288 121.300 0.031 0.000 2.361 157 W HA 0.278 4.938 4.660 0.000 0.000 0.309 157 W C -0.608 175.888 176.519 -0.038 0.000 1.122 157 W CA -0.271 57.105 57.345 0.052 0.000 1.208 157 W CB 1.416 30.893 29.460 0.029 0.000 1.246 157 W HN 0.562 nan 8.180 nan 0.000 0.490 158 D N 2.821 123.356 120.400 0.226 0.000 2.714 158 D HA 0.297 4.937 4.640 0.000 0.000 0.264 158 D C 0.914 177.287 176.300 0.122 0.000 1.231 158 D CA -0.163 53.910 54.000 0.121 0.000 0.802 158 D CB 0.516 41.346 40.800 0.049 0.000 1.319 158 D HN 0.650 nan 8.370 nan 0.000 0.528 159 G N 1.971 110.851 108.800 0.134 0.000 2.900 159 G HA2 -0.319 3.641 3.960 0.000 0.000 0.223 159 G HA3 -0.319 3.641 3.960 0.000 0.000 0.223 159 G C 0.201 175.206 174.900 0.176 0.000 1.293 159 G CA 0.665 45.828 45.100 0.104 0.000 0.792 159 G HN 0.799 nan 8.290 nan 0.000 0.527 160 K N -0.038 120.497 120.400 0.226 0.000 2.439 160 K HA 0.846 5.166 4.320 0.000 0.000 0.260 160 K C -0.110 176.668 176.600 0.295 0.000 1.032 160 K CA -0.356 56.106 56.287 0.292 0.000 0.882 160 K CB 1.783 34.389 32.500 0.178 0.000 1.420 160 K HN 1.235 nan 8.250 nan 0.000 0.455 161 A N 1.087 124.041 122.820 0.222 0.000 2.488 161 A HA 0.418 4.738 4.320 0.000 0.000 0.249 161 A C -0.394 177.198 177.584 0.013 0.000 1.083 161 A CA -0.389 51.653 52.037 0.008 0.000 0.768 161 A CB 0.009 19.008 19.000 -0.002 0.000 1.017 161 A HN 0.382 nan 8.150 nan 0.000 0.496 162 V N 4.126 124.013 119.914 -0.044 0.000 2.531 162 V HA 0.218 4.338 4.120 0.000 0.000 0.301 162 V C 0.382 176.410 176.094 -0.110 0.000 1.034 162 V CA -0.912 61.356 62.300 -0.054 0.000 0.865 162 V CB 1.725 33.530 31.823 -0.031 0.000 0.995 162 V HN 1.004 nan 8.190 nan 0.000 0.424 163 N N 3.365 121.996 118.700 -0.115 0.000 2.416 163 N HA 0.078 4.818 4.740 0.000 0.000 0.265 163 N C -1.239 174.208 175.510 -0.105 0.000 1.195 163 N CA 0.079 53.045 53.050 -0.140 0.000 0.943 163 N CB 0.415 38.818 38.487 -0.139 0.000 1.115 163 N HN 0.735 nan 8.380 nan 0.000 0.481 164 D N 5.245 125.583 120.400 -0.104 0.000 2.323 164 D HA 0.215 4.855 4.640 0.000 0.000 0.242 164 D C -2.061 174.206 176.300 -0.056 0.000 1.347 164 D CA -1.760 52.197 54.000 -0.072 0.000 0.988 164 D CB 1.633 42.392 40.800 -0.068 0.000 1.314 164 D HN 0.352 nan 8.370 nan 0.000 0.564 165 P HA 0.048 nan 4.420 nan 0.000 0.233 165 P C 0.336 177.628 177.300 -0.013 0.000 1.167 165 P CA 0.338 63.415 63.100 -0.039 0.000 0.770 165 P CB 0.597 32.261 31.700 -0.058 0.000 0.837 166 D N -0.453 119.941 120.400 -0.009 0.000 2.336 166 D HA -0.020 4.620 4.640 0.000 0.000 0.229 166 D C 1.724 178.049 176.300 0.042 0.000 1.061 166 D CA 0.547 54.554 54.000 0.012 0.000 0.875 166 D CB -0.133 40.670 40.800 0.005 0.000 0.904 166 D HN 0.258 nan 8.370 nan 0.000 0.525 167 S N -0.700 115.032 115.700 0.053 0.000 2.501 167 S HA 0.160 4.630 4.470 0.000 0.000 0.220 167 S C 1.239 175.971 174.600 0.221 0.000 0.997 167 S CA -0.328 57.931 58.200 0.098 0.000 0.919 167 S CB 0.220 63.449 63.200 0.047 0.000 0.778 167 S HN 0.130 nan 8.310 nan 0.000 0.523 168 A N 2.079 125.016 122.820 0.194 0.000 2.376 168 A HA 0.520 4.840 4.320 0.000 0.000 0.298 168 A C 0.057 177.768 177.584 0.212 0.000 1.271 168 A CA -0.457 51.727 52.037 0.244 0.000 0.926 168 A CB 0.054 19.047 19.000 -0.013 0.000 1.141 168 A HN 0.479 nan 8.150 nan 0.000 0.539 169 K N 1.668 122.281 120.400 0.355 0.000 2.318 169 K HA 0.445 4.765 4.320 0.000 0.000 0.249 169 K C -0.850 175.957 176.600 0.344 0.000 0.942 169 K CA -0.691 55.754 56.287 0.263 0.000 0.808 169 K CB 1.881 34.498 32.500 0.195 0.000 1.189 169 K HN 0.663 nan 8.250 nan 0.000 0.428 170 c N 2.118 120.857 118.600 0.232 0.000 2.662 170 c HA 0.231 4.801 4.570 0.000 0.000 0.420 170 c C 1.069 175.257 174.090 0.162 0.000 1.314 170 c CA -0.651 55.808 56.329 0.217 0.000 1.963 170 c CB -0.427 42.167 42.510 0.141 0.000 2.686 170 c HN 0.825 nan 8.230 nan 0.000 0.609 171 A N 3.144 126.049 122.820 0.142 0.000 2.511 171 A HA 0.478 4.798 4.320 0.000 0.000 0.242 171 A C 1.365 178.987 177.584 0.063 0.000 1.069 171 A CA 0.817 52.901 52.037 0.078 0.000 0.763 171 A CB -0.565 18.461 19.000 0.042 0.000 1.001 171 A HN 2.220 nan 8.150 nan 0.000 0.498 172 G N 1.482 110.311 108.800 0.048 0.000 5.045 172 G HA2 -0.367 3.593 3.960 0.000 0.000 0.229 172 G HA3 -0.367 3.593 3.960 0.000 0.000 0.229 172 G C 1.531 176.457 174.900 0.044 0.000 1.440 172 G CA 1.244 46.367 45.100 0.038 0.000 0.936 172 G HN 2.072 nan 8.290 nan 0.000 0.690 173 T N -1.299 113.285 114.554 0.050 0.000 2.995 173 T HA 0.113 4.463 4.350 0.000 0.000 0.269 173 T C 1.429 176.161 174.700 0.053 0.000 1.091 173 T CA 1.575 63.703 62.100 0.047 0.000 1.128 173 T CB -0.200 68.696 68.868 0.047 0.000 0.891 173 T HN 1.344 nan 8.240 nan 0.000 0.492 174 N N 1.290 120.031 118.700 0.069 0.000 2.828 174 N HA -0.134 4.606 4.740 0.000 0.000 0.248 174 N C -0.180 175.373 175.510 0.073 0.000 1.044 174 N CA 1.379 54.475 53.050 0.077 0.000 0.851 174 N CB -2.042 36.482 38.487 0.062 0.000 1.136 174 N HN 0.920 nan 8.380 nan 0.000 0.572 175 T N -1.589 113.005 114.554 0.068 0.000 2.907 175 T HA 0.491 4.841 4.350 0.000 0.000 0.298 175 T C -2.513 172.227 174.700 0.067 0.000 1.017 175 T CA -1.414 60.719 62.100 0.056 0.000 1.118 175 T CB 1.685 70.580 68.868 0.045 0.000 0.948 175 T HN -0.112 nan 8.240 nan 0.000 0.531 176 P HA 0.078 nan 4.420 nan 0.000 0.265 176 P C 1.153 178.474 177.300 0.034 0.000 1.193 176 P CA -0.300 62.828 63.100 0.047 0.000 0.765 176 P CB 0.435 32.150 31.700 0.024 0.000 0.823 177 V N 4.638 124.566 119.914 0.023 0.000 2.392 177 V HA -0.286 3.834 4.120 0.000 0.000 0.249 177 V C 2.420 178.496 176.094 -0.030 0.000 1.059 177 V CA 2.377 64.664 62.300 -0.022 0.000 1.051 177 V CB -1.061 30.673 31.823 -0.148 0.000 0.658 177 V HN 0.668 nan 8.190 nan 0.000 0.455 178 R N 1.337 121.819 120.500 -0.030 0.000 2.148 178 R HA -0.025 4.315 4.340 0.000 0.000 0.227 178 R C 2.007 178.296 176.300 -0.018 0.000 1.103 178 R CA 1.531 57.613 56.100 -0.029 0.000 0.983 178 R CB -0.615 29.665 30.300 -0.033 0.000 0.874 178 R HN 0.395 nan 8.270 nan 0.000 0.451 179 A N 1.565 124.381 122.820 -0.007 0.000 2.167 179 A HA 0.159 4.479 4.320 0.000 0.000 0.214 179 A C 0.836 178.423 177.584 0.004 0.000 1.151 179 A CA 0.081 52.117 52.037 -0.002 0.000 0.735 179 A CB 0.036 19.039 19.000 0.005 0.000 0.802 179 A HN 0.128 nan 8.150 nan 0.000 0.467 180 V N 2.145 122.064 119.914 0.007 0.000 2.599 180 V HA 0.189 4.309 4.120 0.000 0.000 0.300 180 V C 1.009 177.109 176.094 0.011 0.000 1.034 180 V CA 0.684 62.993 62.300 0.015 0.000 1.115 180 V CB 0.604 32.439 31.823 0.020 0.000 0.934 180 V HN 0.587 nan 8.190 nan 0.000 0.485 181 T N 0.878 115.441 114.554 0.014 0.000 2.837 181 T HA 0.318 4.668 4.350 0.000 0.000 0.285 181 T C 0.872 175.581 174.700 0.016 0.000 0.984 181 T CA -0.537 61.570 62.100 0.012 0.000 1.049 181 T CB 1.515 70.389 68.868 0.010 0.000 0.947 181 T HN 0.765 nan 8.240 nan 0.000 0.472 182 E N 2.025 122.235 120.200 0.015 0.000 2.118 182 E HA -0.200 4.150 4.350 0.000 0.000 0.195 182 E C 2.241 178.852 176.600 0.018 0.000 0.992 182 E CA 1.316 57.727 56.400 0.019 0.000 0.804 182 E CB -0.426 29.285 29.700 0.019 0.000 0.741 182 E HN 0.896 nan 8.360 nan 0.000 0.458 183 A N 0.766 123.595 122.820 0.015 0.000 1.978 183 A HA -0.199 4.121 4.320 0.000 0.000 0.220 183 A C 2.243 179.837 177.584 0.016 0.000 1.170 183 A CA 1.941 53.987 52.037 0.014 0.000 0.636 183 A CB -0.634 18.373 19.000 0.011 0.000 0.810 183 A HN 0.420 nan 8.150 nan 0.000 0.448 184 S N -0.541 115.170 115.700 0.018 0.000 2.561 184 S HA 0.040 4.510 4.470 0.000 0.000 0.225 184 S C 0.944 175.559 174.600 0.025 0.000 0.977 184 S CA 0.788 59.000 58.200 0.020 0.000 0.926 184 S CB -1.073 62.140 63.200 0.022 0.000 0.769 184 S HN 0.758 nan 8.310 nan 0.000 0.533 185 T N -0.722 113.848 114.554 0.026 0.000 2.943 185 T HA 0.661 5.011 4.350 0.000 0.000 0.284 185 T C -0.422 174.294 174.700 0.026 0.000 1.015 185 T CA -0.684 61.434 62.100 0.030 0.000 1.042 185 T CB 1.697 70.585 68.868 0.034 0.000 1.055 185 T HN 0.109 nan 8.240 nan 0.000 0.500 186 S N 1.230 116.946 115.700 0.027 0.000 2.536 186 S HA 0.570 5.040 4.470 0.000 0.000 0.287 186 S C -2.035 172.579 174.600 0.023 0.000 1.101 186 S CA -1.883 56.330 58.200 0.022 0.000 0.950 186 S CB 1.894 65.106 63.200 0.020 0.000 1.056 186 S HN 0.643 nan 8.310 nan 0.000 0.481 187 P HA 0.019 nan 4.420 nan 0.000 0.229 187 P C 0.855 178.165 177.300 0.016 0.000 1.160 187 P CA 0.624 63.736 63.100 0.018 0.000 0.777 187 P CB -0.057 31.652 31.700 0.015 0.000 0.814 188 S N -1.287 114.422 115.700 0.015 0.000 2.575 188 S HA 0.171 4.641 4.470 0.000 0.000 0.215 188 S C 1.069 175.678 174.600 0.015 0.000 0.966 188 S CA -0.239 57.969 58.200 0.013 0.000 0.911 188 S CB -0.500 62.707 63.200 0.011 0.000 0.780 188 S HN 0.075 nan 8.310 nan 0.000 0.514 189 K N 1.367 121.778 120.400 0.019 0.000 3.127 189 K HA 0.406 4.726 4.320 0.000 0.000 0.236 189 K C -0.897 175.718 176.600 0.024 0.000 1.271 189 K CA -0.300 56.000 56.287 0.021 0.000 1.224 189 K CB -0.055 32.459 32.500 0.023 0.000 1.482 189 K HN 0.367 nan 8.250 nan 0.000 0.435 190 c N 0.000 118.613 118.600 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 0.024 0.000 1.963 190 c CB 0.000 42.525 42.510 0.025 0.000 2.134 190 c HN 0.000 nan 8.230 nan 0.000 0.568