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 3dy3_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.311 176.300 0.018 0.000 1.140 4 M CA 0.000 55.310 55.300 0.017 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 3.087 117.653 114.554 0.020 0.000 0.646 5 T HA -0.146 4.204 4.350 -0.000 0.000 0.762 5 T C -0.685 174.035 174.700 0.033 0.000 0.991 5 T CA 1.201 63.312 62.100 0.020 0.000 4.018 5 T CB -1.122 67.750 68.868 0.008 0.000 2.269 5 T HN 0.667 nan 8.240 nan 0.000 0.391 6 D N 2.536 122.969 120.400 0.054 0.000 2.570 6 D HA -0.067 4.573 4.640 -0.000 0.000 0.243 6 D C 1.248 177.585 176.300 0.062 0.000 1.171 6 D CA 0.308 54.369 54.000 0.101 0.000 0.879 6 D CB 0.502 41.361 40.800 0.098 0.000 1.143 6 D HN 0.533 nan 8.370 nan 0.000 0.511 7 R N 3.522 124.034 120.500 0.020 0.000 2.432 7 R HA 0.016 4.356 4.340 -0.000 0.000 0.260 7 R C -0.030 176.155 176.300 -0.191 0.000 0.935 7 R CA -0.217 55.818 56.100 -0.107 0.000 1.080 7 R CB 0.304 30.494 30.300 -0.184 0.000 1.155 7 R HN 0.458 nan 8.270 nan 0.000 0.531 8 Y N 2.163 122.458 120.300 -0.007 0.000 2.767 8 Y HA 0.088 4.638 4.550 -0.000 0.000 0.354 8 Y C 0.511 176.406 175.900 -0.008 0.000 1.292 8 Y CA -0.542 57.553 58.100 -0.008 0.000 1.749 8 Y CB 0.203 38.656 38.460 -0.012 0.000 1.841 8 Y HN -0.039 nan 8.280 nan 0.000 0.454 9 S N 0.460 116.200 115.700 0.067 0.000 2.525 9 S HA 0.821 5.291 4.470 -0.000 0.000 0.278 9 S C 0.294 174.920 174.600 0.043 0.000 1.234 9 S CA -0.259 57.970 58.200 0.048 0.000 1.058 9 S CB 1.715 64.926 63.200 0.019 0.000 0.983 9 S HN 0.621 nan 8.310 nan 0.000 0.495 10 I N 0.064 120.461 120.570 -0.288 0.000 1.291 10 I HA -0.073 4.097 4.170 -0.000 0.000 0.292 10 I C -0.926 174.874 176.117 -0.529 0.000 1.137 10 I CA -0.405 60.592 61.300 -0.505 0.000 2.992 10 I CB -0.731 36.755 38.000 -0.857 0.000 1.839 10 I HN 0.648 nan 8.210 nan 0.000 0.540 11 S N 1.081 116.801 115.700 0.033 0.000 2.543 11 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 11 S C -0.221 174.388 174.600 0.015 0.000 1.148 11 S CA -0.583 57.626 58.200 0.014 0.000 0.914 11 S CB 2.374 65.571 63.200 -0.006 0.000 1.096 11 S HN 0.367 nan 8.310 nan 0.000 0.471 12 L N 1.482 122.706 121.223 0.001 0.000 2.607 12 L HA 0.188 4.528 4.340 -0.000 0.000 0.228 12 L C 0.960 177.811 176.870 -0.033 0.000 1.123 12 L CA 0.481 55.321 54.840 -0.001 0.000 0.890 12 L CB 0.066 42.117 42.059 -0.013 0.000 1.103 12 L HN 0.589 nan 8.230 nan 0.000 0.468 13 T N -1.803 112.712 114.554 -0.065 0.000 2.061 13 T HA 0.407 4.757 4.350 -0.000 0.000 0.190 13 T C 0.477 175.074 174.700 -0.172 0.000 0.781 13 T CA 0.451 62.478 62.100 -0.122 0.000 1.192 13 T CB 0.717 69.502 68.868 -0.139 0.000 2.891 13 T HN 0.360 nan 8.240 nan 0.000 0.450 14 S N 0.262 116.162 115.700 0.333 0.000 3.245 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.631 14 S C -0.834 173.863 174.600 0.162 0.000 2.821 14 S CA 0.148 58.457 58.200 0.181 0.000 3.266 14 S CB -1.597 61.725 63.200 0.204 0.000 0.314 14 S HN 0.568 nan 8.310 nan 0.000 1.621 15 F N 1.365 121.312 119.950 -0.003 0.000 2.588 15 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 15 F C 0.534 176.333 175.800 -0.002 0.000 1.134 15 F CA 0.050 58.047 58.000 -0.005 0.000 0.961 15 F CB 2.318 41.318 39.000 0.000 0.000 1.239 15 F HN 0.958 nan 8.300 nan 0.000 0.448 16 S N 1.784 117.585 115.700 0.169 0.000 2.652 16 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 16 S C -2.171 172.496 174.600 0.112 0.000 1.243 16 S CA -1.246 57.017 58.200 0.105 0.000 0.999 16 S CB 1.646 64.885 63.200 0.065 0.000 0.973 16 S HN 0.384 nan 8.310 nan 0.000 0.544 17 P HA -0.108 nan 4.420 nan 0.000 0.218 17 P C 1.261 178.591 177.300 0.049 0.000 1.146 17 P CA 1.452 64.586 63.100 0.056 0.000 0.813 17 P CB -0.129 31.596 31.700 0.043 0.000 0.778 18 S N -2.898 112.837 115.700 0.057 0.000 2.593 18 S HA 0.318 4.788 4.470 -0.000 0.000 0.217 18 S C 1.662 176.299 174.600 0.062 0.000 0.966 18 S CA 0.492 58.722 58.200 0.050 0.000 0.914 18 S CB -0.785 62.443 63.200 0.048 0.000 0.776 18 S HN 0.311 nan 8.310 nan 0.000 0.523 19 G N 2.191 111.049 108.800 0.096 0.000 5.045 19 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.229 19 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.229 19 G C 1.001 176.037 174.900 0.228 0.000 1.440 19 G CA 0.764 45.950 45.100 0.144 0.000 0.936 19 G HN 1.486 nan 8.290 nan 0.000 0.690 20 T N 0.969 115.484 114.554 -0.065 0.000 3.437 20 T HA -0.108 4.242 4.350 -0.000 0.000 0.275 20 T C 1.526 176.189 174.700 -0.061 0.000 1.230 20 T CA 2.215 64.291 62.100 -0.041 0.000 2.162 20 T CB -1.055 67.807 68.868 -0.010 0.000 0.785 20 T HN 1.081 nan 8.240 nan 0.000 0.555 21 K N 0.020 120.446 120.400 0.044 0.000 3.206 21 K HA -0.370 3.950 4.320 -0.000 0.000 0.193 21 K C 2.376 178.998 176.600 0.037 0.000 0.835 21 K CA 2.157 58.465 56.287 0.035 0.000 0.815 21 K CB -1.934 30.582 32.500 0.028 0.000 1.707 21 K HN 0.621 nan 8.250 nan 0.000 0.581 22 G N 1.072 109.682 108.800 -0.316 0.000 2.869 22 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.240 22 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.240 22 G C 1.255 175.591 174.900 -0.939 0.000 1.143 22 G CA 1.792 46.502 45.100 -0.650 0.000 0.749 22 G HN 0.370 nan 8.290 nan 0.000 0.646 23 Q N 0.164 119.673 119.800 -0.484 0.000 2.152 23 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 23 Q C 2.825 178.725 176.000 -0.167 0.000 0.985 23 Q CA 1.307 56.963 55.803 -0.246 0.000 0.863 23 Q CB -0.327 28.351 28.738 -0.101 0.000 0.904 23 Q HN 0.721 nan 8.270 nan 0.000 0.422 24 I N 0.685 121.153 120.570 -0.170 0.000 2.252 24 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 24 I C 1.712 177.798 176.117 -0.053 0.000 1.102 24 I CA 0.887 62.145 61.300 -0.070 0.000 1.385 24 I CB -0.246 37.721 38.000 -0.056 0.000 1.064 24 I HN 0.064 nan 8.210 nan 0.000 0.414 25 D N 0.515 120.825 120.400 -0.151 0.000 2.078 25 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 25 D C 2.156 178.504 176.300 0.080 0.000 0.990 25 D CA 1.629 55.590 54.000 -0.066 0.000 0.827 25 D CB -0.459 40.257 40.800 -0.141 0.000 0.975 25 D HN 0.243 nan 8.370 nan 0.000 0.451 26 Y N 1.326 121.642 120.300 0.027 0.000 2.151 26 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 26 Y C 2.534 178.454 175.900 0.034 0.000 1.166 26 Y CA 0.369 58.484 58.100 0.025 0.000 1.163 26 Y CB -1.418 37.050 38.460 0.014 0.000 0.974 26 Y HN -0.073 nan 8.280 nan 0.000 0.511 27 A N 0.189 123.115 122.820 0.177 0.000 1.908 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.425 180.085 177.584 0.127 0.000 1.181 27 A CA 1.704 53.819 52.037 0.132 0.000 0.627 27 A CB -1.188 17.874 19.000 0.103 0.000 0.818 27 A HN 0.473 nan 8.150 nan 0.000 0.445 28 L N -0.892 120.402 121.223 0.118 0.000 2.083 28 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 28 L C 2.795 179.728 176.870 0.105 0.000 1.083 28 L CA 1.684 56.591 54.840 0.111 0.000 0.752 28 L CB -0.689 41.431 42.059 0.102 0.000 0.899 28 L HN 0.361 nan 8.230 nan 0.000 0.433 29 T N -0.242 114.383 114.554 0.119 0.000 2.708 29 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 29 T C 1.984 176.731 174.700 0.079 0.000 1.037 29 T CA 1.370 63.529 62.100 0.098 0.000 1.146 29 T CB -0.237 68.699 68.868 0.113 0.000 0.865 29 T HN 0.466 nan 8.240 nan 0.000 0.435 30 A N 0.903 123.778 122.820 0.091 0.000 1.940 30 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 30 A C 2.551 180.183 177.584 0.079 0.000 1.176 30 A CA 1.421 53.505 52.037 0.080 0.000 0.631 30 A CB -0.929 18.125 19.000 0.091 0.000 0.814 30 A HN 0.388 nan 8.150 nan 0.000 0.446 31 V N 0.218 120.186 119.914 0.090 0.000 2.358 31 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 31 V C 2.457 178.580 176.094 0.048 0.000 1.047 31 V CA 2.017 64.367 62.300 0.083 0.000 1.035 31 V CB -0.610 31.272 31.823 0.098 0.000 0.658 31 V HN 0.446 nan 8.190 nan 0.000 0.452 32 K N 0.089 120.517 120.400 0.047 0.000 2.103 32 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 32 K C 2.208 178.817 176.600 0.014 0.000 1.048 32 K CA 1.208 57.511 56.287 0.026 0.000 0.930 32 K CB -0.290 32.229 32.500 0.031 0.000 0.716 32 K HN 0.504 nan 8.250 nan 0.000 0.444 33 Q N -0.037 119.776 119.800 0.022 0.000 2.291 33 Q HA -0.029 4.311 4.340 -0.000 0.000 0.205 33 Q C 1.212 177.215 176.000 0.005 0.000 0.970 33 Q CA 0.555 56.366 55.803 0.014 0.000 0.876 33 Q CB -0.623 28.128 28.738 0.022 0.000 0.935 33 Q HN 0.213 nan 8.270 nan 0.000 0.455 34 G N 0.802 109.606 108.800 0.005 0.000 2.636 34 G HA2 0.264 4.224 3.960 -0.000 0.000 0.246 34 G HA3 0.264 4.224 3.960 -0.000 0.000 0.246 34 G C -0.065 174.799 174.900 -0.059 0.000 1.216 34 G CA -0.560 44.527 45.100 -0.021 0.000 0.854 34 G HN 0.041 nan 8.290 nan 0.000 0.572 35 V N 0.635 120.491 119.914 -0.097 0.000 2.740 35 V HA 0.082 4.202 4.120 -0.000 0.000 0.303 35 V C 1.157 177.171 176.094 -0.133 0.000 1.054 35 V CA -0.107 62.129 62.300 -0.106 0.000 1.106 35 V CB 0.918 32.669 31.823 -0.121 0.000 0.957 35 V HN 0.805 nan 8.190 nan 0.000 0.486 36 T N 4.316 118.815 114.554 -0.092 0.000 2.940 36 T HA 0.363 4.713 4.350 -0.000 0.000 0.309 36 T C 0.180 174.814 174.700 -0.110 0.000 1.056 36 T CA -0.049 61.998 62.100 -0.088 0.000 1.137 36 T CB 0.525 69.361 68.868 -0.055 0.000 0.976 36 T HN 1.024 nan 8.240 nan 0.000 0.547 37 S N 1.891 117.522 115.700 -0.114 0.000 2.536 37 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 37 S C -1.129 173.420 174.600 -0.085 0.000 1.134 37 S CA -1.144 56.989 58.200 -0.112 0.000 0.897 37 S CB 1.220 64.315 63.200 -0.174 0.000 1.094 37 S HN 0.685 nan 8.310 nan 0.000 0.473 38 L N -1.053 120.133 121.223 -0.062 0.000 2.397 38 L HA 1.118 5.458 4.340 -0.000 0.000 0.251 38 L C -0.177 176.667 176.870 -0.043 0.000 1.064 38 L CA -0.752 54.047 54.840 -0.068 0.000 0.859 38 L CB 1.079 43.102 42.059 -0.061 0.000 1.468 38 L HN 1.101 nan 8.230 nan 0.000 0.411 39 G N 0.232 108.998 108.800 -0.056 0.000 2.753 39 G HA2 0.736 4.696 3.960 -0.000 0.000 0.297 39 G HA3 0.736 4.696 3.960 -0.000 0.000 0.297 39 G C -1.670 173.217 174.900 -0.021 0.000 1.430 39 G CA -0.502 44.588 45.100 -0.016 0.000 1.040 39 G HN 0.647 nan 8.290 nan 0.000 0.530 40 I N 1.191 121.771 120.570 0.017 0.000 2.499 40 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 40 I C -0.213 175.961 176.117 0.095 0.000 1.048 40 I CA -0.838 60.497 61.300 0.059 0.000 1.062 40 I CB 2.607 40.657 38.000 0.084 0.000 1.238 40 I HN 0.340 nan 8.210 nan 0.000 0.426 41 K N 5.292 125.784 120.400 0.154 0.000 2.211 41 K HA 0.772 5.092 4.320 -0.000 0.000 0.275 41 K C -0.491 176.267 176.600 0.263 0.000 1.024 41 K CA -0.202 56.185 56.287 0.166 0.000 0.887 41 K CB 1.440 34.034 32.500 0.156 0.000 1.084 41 K HN 0.776 nan 8.250 nan 0.000 0.463 42 A N 1.986 124.840 122.820 0.057 0.000 2.452 42 A HA 0.297 4.617 4.320 -0.000 0.000 0.285 42 A C 1.042 178.607 177.584 -0.031 0.000 1.209 42 A CA -0.065 51.970 52.037 -0.003 0.000 0.940 42 A CB 0.355 19.292 19.000 -0.106 0.000 1.440 42 A HN 0.853 nan 8.150 nan 0.000 0.480 43 T N -1.755 112.765 114.554 -0.057 0.000 3.014 43 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 43 T C 0.591 175.285 174.700 -0.011 0.000 1.078 43 T CA 1.197 63.300 62.100 0.006 0.000 1.135 43 T CB -0.321 68.547 68.868 -0.001 0.000 0.895 43 T HN 0.723 nan 8.240 nan 0.000 0.480 44 N N 1.141 119.731 118.700 -0.183 0.000 2.480 44 N HA 0.453 5.193 4.740 -0.000 0.000 0.281 44 N C 0.296 175.307 175.510 -0.833 0.000 1.381 44 N CA -0.082 52.830 53.050 -0.231 0.000 0.903 44 N CB 0.856 39.311 38.487 -0.053 0.000 1.274 44 N HN 0.637 nan 8.380 nan 0.000 0.505 45 G N -0.830 107.075 108.800 -1.492 0.000 2.320 45 G HA2 0.367 4.327 3.960 -0.000 0.000 0.297 45 G HA3 0.367 4.327 3.960 -0.000 0.000 0.297 45 G C -2.237 172.260 174.900 -0.671 0.000 1.344 45 G CA -0.505 43.782 45.100 -1.355 0.000 0.851 45 G HN 0.078 nan 8.290 nan 0.000 0.567 46 V N -0.959 118.776 119.914 -0.298 0.000 3.078 46 V HA 0.888 5.008 4.120 -0.000 0.000 0.311 46 V C -0.687 175.382 176.094 -0.041 0.000 1.138 46 V CA -0.829 61.430 62.300 -0.069 0.000 1.007 46 V CB 1.848 33.721 31.823 0.083 0.000 1.045 46 V HN 1.567 nan 8.190 nan 0.000 0.432 47 V N 4.491 124.400 119.914 -0.009 0.000 2.808 47 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 47 V C -1.216 174.883 176.094 0.008 0.000 1.099 47 V CA -0.451 61.839 62.300 -0.018 0.000 0.920 47 V CB 1.848 33.652 31.823 -0.032 0.000 1.014 47 V HN 0.833 nan 8.190 nan 0.000 0.425 48 I N 4.385 124.961 120.570 0.010 0.000 2.569 48 I HA 1.044 5.214 4.170 -0.000 0.000 0.296 48 I C -0.330 175.791 176.117 0.006 0.000 1.028 48 I CA -0.687 60.629 61.300 0.027 0.000 1.082 48 I CB 1.878 39.924 38.000 0.077 0.000 1.264 48 I HN 0.843 nan 8.210 nan 0.000 0.429 49 A N 3.388 126.206 122.820 -0.003 0.000 2.594 49 A HA 0.930 5.250 4.320 -0.000 0.000 0.291 49 A C -0.677 176.890 177.584 -0.028 0.000 1.105 49 A CA -0.548 51.481 52.037 -0.013 0.000 0.694 49 A CB 2.179 21.174 19.000 -0.010 0.000 1.291 49 A HN 0.857 nan 8.150 nan 0.000 0.410 50 T N -0.717 113.817 114.554 -0.034 0.000 2.718 50 T HA 0.460 4.810 4.350 -0.000 0.000 0.306 50 T C -1.738 172.941 174.700 -0.035 0.000 1.485 50 T CA -0.355 61.710 62.100 -0.059 0.000 0.997 50 T CB 1.477 70.267 68.868 -0.129 0.000 1.504 50 T HN 0.856 nan 8.240 nan 0.000 0.497 51 E N 1.255 121.434 120.200 -0.036 0.000 2.231 51 E HA 0.381 4.731 4.350 -0.000 0.000 0.277 51 E C -0.767 175.818 176.600 -0.024 0.000 0.999 51 E CA -0.602 55.795 56.400 -0.004 0.000 0.827 51 E CB 0.806 30.521 29.700 0.024 0.000 1.101 51 E HN 0.372 nan 8.360 nan 0.000 0.393 52 K N 3.967 124.362 120.400 -0.008 0.000 2.231 52 K HA 0.078 4.398 4.320 -0.000 0.000 0.255 52 K C -0.381 176.223 176.600 0.008 0.000 1.108 52 K CA -0.348 55.939 56.287 -0.000 0.000 0.997 52 K CB 0.427 32.930 32.500 0.005 0.000 1.549 52 K HN 0.169 nan 8.250 nan 0.000 0.419 53 K N 2.030 122.432 120.400 0.004 0.000 2.146 53 K HA -0.012 4.308 4.320 -0.000 0.000 0.220 53 K C -0.093 176.518 176.600 0.018 0.000 1.227 53 K CA 0.097 56.390 56.287 0.009 0.000 1.185 53 K CB -0.568 31.933 32.500 0.001 0.000 1.333 53 K HN 0.188 nan 8.250 nan 0.000 0.242 54 S N 1.774 117.486 115.700 0.019 0.000 2.811 54 S HA -0.063 4.407 4.470 -0.000 0.000 0.325 54 S C 0.584 175.196 174.600 0.021 0.000 1.224 54 S CA 0.025 58.238 58.200 0.021 0.000 1.125 54 S CB -0.010 63.201 63.200 0.018 0.000 0.867 54 S HN 0.613 nan 8.310 nan 0.000 0.512 55 S N 3.617 119.332 115.700 0.024 0.000 2.727 55 S HA 0.169 4.639 4.470 -0.000 0.000 0.226 55 S C 0.302 174.913 174.600 0.018 0.000 0.963 55 S CA 0.242 58.456 58.200 0.022 0.000 0.950 55 S CB -0.305 62.912 63.200 0.027 0.000 0.779 55 S HN 0.710 nan 8.310 nan 0.000 0.532 56 S N 0.289 115.999 115.700 0.017 0.000 2.669 56 S HA 0.224 4.694 4.470 -0.000 0.000 0.304 56 S C -2.622 171.986 174.600 0.014 0.000 1.021 56 S CA -0.843 57.366 58.200 0.014 0.000 0.854 56 S CB 1.114 64.322 63.200 0.014 0.000 1.048 56 S HN -0.061 nan 8.310 nan 0.000 0.452 57 P HA 0.072 nan 4.420 nan 0.000 0.226 57 P C 1.200 178.506 177.300 0.010 0.000 1.153 57 P CA 0.548 63.655 63.100 0.011 0.000 0.777 57 P CB 0.087 31.792 31.700 0.009 0.000 0.794 58 L N -1.304 119.926 121.223 0.011 0.000 2.509 58 L HA 0.175 4.515 4.340 -0.000 0.000 0.222 58 L C 1.516 178.394 176.870 0.012 0.000 1.123 58 L CA -0.217 54.629 54.840 0.010 0.000 0.856 58 L CB -0.436 41.629 42.059 0.010 0.000 0.985 58 L HN -0.092 nan 8.230 nan 0.000 0.456 59 A N 0.486 123.314 122.820 0.014 0.000 2.296 59 A HA 0.476 4.796 4.320 -0.000 0.000 0.264 59 A C 0.106 177.700 177.584 0.017 0.000 1.097 59 A CA -0.100 51.947 52.037 0.017 0.000 0.811 59 A CB 0.324 19.337 19.000 0.020 0.000 1.072 59 A HN 0.206 nan 8.150 nan 0.000 0.495 60 M N 2.291 121.903 119.600 0.019 0.000 2.016 60 M HA 0.130 4.610 4.480 -0.000 0.000 0.315 60 M C 1.200 177.513 176.300 0.023 0.000 0.930 60 M CA -0.203 55.108 55.300 0.018 0.000 0.899 60 M CB 1.354 33.964 32.600 0.017 0.000 1.401 60 M HN 0.959 nan 8.290 nan 0.000 0.386 61 S N 1.087 116.800 115.700 0.021 0.000 2.421 61 S HA -0.254 4.216 4.470 -0.000 0.000 0.239 61 S C 1.197 175.815 174.600 0.030 0.000 1.054 61 S CA 2.165 60.380 58.200 0.025 0.000 1.035 61 S CB -0.418 62.792 63.200 0.017 0.000 0.840 61 S HN 0.729 nan 8.310 nan 0.000 0.475 62 E N 1.883 122.098 120.200 0.025 0.000 2.106 62 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 62 E C 2.352 178.974 176.600 0.037 0.000 0.984 62 E CA 1.417 57.834 56.400 0.029 0.000 0.806 62 E CB -1.275 28.438 29.700 0.022 0.000 0.750 62 E HN 0.903 nan 8.360 nan 0.000 0.458 63 T N -1.094 113.480 114.554 0.034 0.000 3.077 63 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 63 T C 0.678 175.406 174.700 0.047 0.000 1.146 63 T CA 0.428 62.549 62.100 0.036 0.000 1.091 63 T CB -0.114 68.771 68.868 0.029 0.000 0.892 63 T HN 0.080 nan 8.240 nan 0.000 0.533 64 L N 1.424 122.681 121.223 0.057 0.000 2.427 64 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 64 L C -1.073 175.856 176.870 0.097 0.000 0.989 64 L CA -0.520 54.367 54.840 0.077 0.000 0.865 64 L CB 1.749 43.854 42.059 0.077 0.000 1.209 64 L HN 0.041 nan 8.230 nan 0.000 0.430 65 S N 3.187 118.958 115.700 0.119 0.000 2.480 65 S HA 0.346 4.816 4.470 -0.000 0.000 0.286 65 S C 0.658 175.393 174.600 0.225 0.000 1.180 65 S CA -0.655 57.632 58.200 0.145 0.000 1.075 65 S CB 1.712 64.994 63.200 0.137 0.000 0.996 65 S HN 0.593 nan 8.310 nan 0.000 0.487 66 K N 1.247 121.771 120.400 0.206 0.000 2.379 66 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 66 K C -0.326 176.420 176.600 0.245 0.000 1.031 66 K CA 0.346 56.780 56.287 0.245 0.000 1.037 66 K CB 0.432 32.988 32.500 0.093 0.000 0.824 66 K HN 0.306 nan 8.250 nan 0.000 0.516 67 V N 2.119 122.178 119.914 0.242 0.000 2.311 67 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 67 V C -0.554 175.738 176.094 0.330 0.000 1.022 67 V CA -0.559 61.910 62.300 0.282 0.000 0.830 67 V CB 1.309 33.263 31.823 0.217 0.000 1.012 67 V HN 0.037 nan 8.190 nan 0.000 0.452 68 S N 5.270 121.167 115.700 0.328 0.000 2.501 68 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 68 S C -0.409 174.118 174.600 -0.121 0.000 1.096 68 S CA -0.523 57.754 58.200 0.128 0.000 1.063 68 S CB 1.892 65.129 63.200 0.062 0.000 1.042 68 S HN 0.692 nan 8.310 nan 0.000 0.494 69 L N 4.585 125.548 121.223 -0.434 0.000 2.319 69 L HA 0.350 4.690 4.340 -0.000 0.000 0.280 69 L C 0.205 176.820 176.870 -0.425 0.000 1.099 69 L CA -0.290 54.004 54.840 -0.909 0.000 0.828 69 L CB 0.127 41.581 42.059 -1.010 0.000 1.150 69 L HN 0.761 nan 8.230 nan 0.000 0.442 70 L N 3.550 124.568 121.223 -0.341 0.000 2.269 70 L HA 0.180 4.520 4.340 -0.000 0.000 0.200 70 L C 0.960 177.722 176.870 -0.180 0.000 1.069 70 L CA 0.772 55.498 54.840 -0.191 0.000 0.804 70 L CB -0.150 41.836 42.059 -0.122 0.000 0.987 70 L HN 0.791 nan 8.230 nan 0.000 0.468 71 T N -5.008 109.391 114.554 -0.258 0.000 2.804 71 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 71 T C -2.415 172.031 174.700 -0.424 0.000 1.099 71 T CA -1.494 60.368 62.100 -0.396 0.000 1.011 71 T CB 1.635 70.265 68.868 -0.397 0.000 1.291 71 T HN -0.249 nan 8.240 nan 0.000 0.523 72 P HA 0.168 nan 4.420 nan 0.000 0.239 72 P C -0.154 177.100 177.300 -0.077 0.000 1.184 72 P CA 0.763 63.700 63.100 -0.273 0.000 0.760 72 P CB 0.029 31.570 31.700 -0.265 0.000 0.884 73 D N -0.618 119.734 120.400 -0.080 0.000 2.582 73 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 73 D C 0.403 176.778 176.300 0.124 0.000 1.334 73 D CA 0.042 54.092 54.000 0.083 0.000 0.805 73 D CB 0.993 41.853 40.800 0.099 0.000 1.087 73 D HN 0.252 nan 8.370 nan 0.000 0.499 74 I N 0.370 120.970 120.570 0.050 0.000 2.569 74 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 74 I C 0.101 176.243 176.117 0.041 0.000 1.088 74 I CA -0.951 60.398 61.300 0.082 0.000 1.047 74 I CB 2.597 40.599 38.000 0.003 0.000 1.237 74 I HN -0.174 nan 8.210 nan 0.000 0.421 75 G N 3.467 112.406 108.800 0.231 0.000 2.569 75 G HA2 0.888 4.848 3.960 -0.000 0.000 0.300 75 G HA3 0.888 4.848 3.960 -0.000 0.000 0.300 75 G C -1.690 173.354 174.900 0.241 0.000 1.269 75 G CA -0.676 44.596 45.100 0.287 0.000 0.959 75 G HN 0.794 nan 8.290 nan 0.000 0.478 76 A N -0.588 122.380 122.820 0.248 0.000 2.539 76 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 76 A C -1.352 176.435 177.584 0.339 0.000 1.073 76 A CA -0.748 51.451 52.037 0.269 0.000 0.700 76 A CB 2.133 21.279 19.000 0.244 0.000 1.296 76 A HN 1.837 nan 8.150 nan 0.000 0.405 77 V N 1.488 121.564 119.914 0.269 0.000 3.114 77 V HA 0.877 4.997 4.120 -0.000 0.000 0.308 77 V C -1.693 174.443 176.094 0.071 0.000 1.168 77 V CA -0.476 61.904 62.300 0.135 0.000 1.015 77 V CB 2.354 34.215 31.823 0.063 0.000 1.050 77 V HN 1.657 nan 8.190 nan 0.000 0.433 78 Y N 1.408 121.505 120.300 -0.338 0.000 2.818 78 Y HA 0.906 5.456 4.550 -0.000 0.000 0.322 78 Y C -0.870 174.920 175.900 -0.184 0.000 1.323 78 Y CA -1.277 56.663 58.100 -0.267 0.000 1.090 78 Y CB 1.607 39.793 38.460 -0.457 0.000 1.328 78 Y HN 0.473 nan 8.280 nan 0.000 0.482 79 S N 0.245 115.787 115.700 -0.264 0.000 2.572 79 S HA 0.751 5.221 4.470 -0.000 0.000 0.274 79 S C -0.227 174.420 174.600 0.077 0.000 1.150 79 S CA -0.106 57.931 58.200 -0.272 0.000 0.944 79 S CB 1.152 64.268 63.200 -0.139 0.000 1.071 79 S HN 1.766 nan 8.310 nan 0.000 0.479 80 G N 2.725 111.589 108.800 0.107 0.000 2.250 80 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.189 80 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.189 80 G C -1.158 173.927 174.900 0.309 0.000 1.298 80 G CA -0.907 44.319 45.100 0.209 0.000 1.246 80 G HN 0.614 nan 8.290 nan 0.000 0.513 81 M N 2.703 122.458 119.600 0.258 0.000 2.264 81 M HA 0.367 4.847 4.480 -0.000 0.000 0.340 81 M C 1.777 178.161 176.300 0.139 0.000 1.420 81 M CA 0.610 56.027 55.300 0.194 0.000 1.254 81 M CB 0.875 33.553 32.600 0.130 0.000 1.575 81 M HN 0.865 nan 8.290 nan 0.000 0.452 82 G N 4.063 112.968 108.800 0.176 0.000 2.513 82 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 82 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 82 G C -1.061 173.822 174.900 -0.027 0.000 1.160 82 G CA 0.866 45.963 45.100 -0.005 0.000 0.767 82 G HN 0.510 nan 8.290 nan 0.000 0.571 83 P HA -0.010 nan 4.420 nan 0.000 0.215 83 P C 1.139 178.461 177.300 0.036 0.000 1.153 83 P CA 1.384 64.500 63.100 0.027 0.000 0.853 83 P CB 0.028 31.746 31.700 0.030 0.000 0.788 84 D N -1.942 118.503 120.400 0.076 0.000 2.117 84 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 84 D C 1.818 178.205 176.300 0.145 0.000 0.987 84 D CA 1.124 55.238 54.000 0.190 0.000 0.829 84 D CB -1.051 39.915 40.800 0.275 0.000 0.961 84 D HN 0.217 nan 8.370 nan 0.000 0.460 85 Y N 1.467 121.665 120.300 -0.171 0.000 2.181 85 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 85 Y C 2.355 178.122 175.900 -0.222 0.000 1.146 85 Y CA 1.604 59.511 58.100 -0.322 0.000 1.164 85 Y CB -0.108 37.817 38.460 -0.893 0.000 0.982 85 Y HN -0.194 nan 8.280 nan 0.000 0.515 86 R N 0.186 120.550 120.500 -0.227 0.000 2.083 86 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 86 R C 2.292 178.457 176.300 -0.224 0.000 1.137 86 R CA 2.469 58.415 56.100 -0.258 0.000 0.951 86 R CB -0.662 29.588 30.300 -0.083 0.000 0.851 86 R HN 0.461 nan 8.270 nan 0.000 0.434 87 V N -1.230 118.623 119.914 -0.102 0.000 2.515 87 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 87 V C 2.171 178.204 176.094 -0.102 0.000 1.058 87 V CA 1.449 63.717 62.300 -0.052 0.000 1.064 87 V CB -0.637 31.218 31.823 0.054 0.000 0.675 87 V HN 0.249 nan 8.190 nan 0.000 0.461 88 L N -0.056 121.067 121.223 -0.167 0.000 2.083 88 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 88 L C 2.721 179.415 176.870 -0.295 0.000 1.083 88 L CA 1.476 56.145 54.840 -0.284 0.000 0.752 88 L CB -0.536 41.293 42.059 -0.383 0.000 0.899 88 L HN 0.250 nan 8.230 nan 0.000 0.433 89 V N -0.310 119.356 119.914 -0.412 0.000 2.407 89 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 89 V C 2.085 178.040 176.094 -0.232 0.000 1.055 89 V CA 1.835 63.900 62.300 -0.391 0.000 1.049 89 V CB -0.495 30.987 31.823 -0.568 0.000 0.662 89 V HN 0.458 nan 8.190 nan 0.000 0.455 90 D N -0.044 120.242 120.400 -0.191 0.000 2.097 90 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 90 D C 2.258 178.498 176.300 -0.100 0.000 0.984 90 D CA 1.129 55.054 54.000 -0.125 0.000 0.826 90 D CB -0.138 40.604 40.800 -0.097 0.000 0.973 90 D HN 0.411 nan 8.370 nan 0.000 0.460 91 K N 0.607 120.947 120.400 -0.100 0.000 2.063 91 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 91 K C 2.355 178.908 176.600 -0.079 0.000 1.048 91 K CA 0.983 57.224 56.287 -0.077 0.000 0.928 91 K CB -0.019 32.435 32.500 -0.078 0.000 0.713 91 K HN -0.084 nan 8.250 nan 0.000 0.442 92 S N 0.690 116.323 115.700 -0.112 0.000 2.356 92 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 92 S C 1.856 176.429 174.600 -0.046 0.000 1.032 92 S CA 1.196 59.338 58.200 -0.097 0.000 1.005 92 S CB -0.138 62.984 63.200 -0.130 0.000 0.867 92 S HN 0.266 nan 8.310 nan 0.000 0.449 93 R N 1.028 121.497 120.500 -0.053 0.000 2.096 93 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 93 R C 2.451 178.793 176.300 0.071 0.000 1.127 93 R CA 1.272 57.375 56.100 0.005 0.000 0.968 93 R CB -0.169 30.102 30.300 -0.048 0.000 0.861 93 R HN 0.309 nan 8.270 nan 0.000 0.440 94 K N 0.541 120.941 120.400 0.001 0.000 2.025 94 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 94 K C 1.995 178.640 176.600 0.076 0.000 1.049 94 K CA 1.078 57.368 56.287 0.004 0.000 0.933 94 K CB -0.169 32.312 32.500 -0.032 0.000 0.714 94 K HN 0.025 nan 8.250 nan 0.000 0.438 95 V N 1.297 121.237 119.914 0.044 0.000 2.469 95 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 95 V C 2.091 178.242 176.094 0.095 0.000 1.064 95 V CA 2.055 64.384 62.300 0.048 0.000 1.066 95 V CB -0.422 31.403 31.823 0.003 0.000 0.667 95 V HN 0.482 nan 8.190 nan 0.000 0.461 96 A N -1.596 121.297 122.820 0.121 0.000 2.070 96 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 96 A C 1.836 179.509 177.584 0.149 0.000 1.159 96 A CA 2.074 54.188 52.037 0.129 0.000 0.656 96 A CB -0.608 18.475 19.000 0.137 0.000 0.800 96 A HN 0.769 nan 8.150 nan 0.000 0.453 97 H N -0.806 118.311 119.070 0.079 0.000 2.316 97 H HA -0.003 4.553 4.556 -0.000 0.000 0.314 97 H C 2.686 178.031 175.328 0.028 0.000 1.057 97 H CA 2.067 58.147 56.048 0.054 0.000 1.402 97 H CB -0.618 29.165 29.762 0.034 0.000 1.443 97 H HN 0.546 nan 8.280 nan 0.000 0.559 98 T N -1.612 113.037 114.554 0.159 0.000 2.699 98 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 98 T C 1.813 176.531 174.700 0.030 0.000 1.036 98 T CA 1.744 63.882 62.100 0.064 0.000 1.147 98 T CB -0.494 68.397 68.868 0.038 0.000 0.862 98 T HN 0.120 nan 8.240 nan 0.000 0.446 99 S N -0.604 115.136 115.700 0.066 0.000 2.577 99 S HA 0.388 4.858 4.470 -0.000 0.000 0.219 99 S C 0.248 174.925 174.600 0.129 0.000 0.962 99 S CA -0.545 57.692 58.200 0.062 0.000 0.921 99 S CB -0.072 63.175 63.200 0.079 0.000 0.789 99 S HN 0.658 nan 8.310 nan 0.000 0.497 100 Y N 0.609 120.899 120.300 -0.017 0.000 3.267 100 Y HA 0.294 4.844 4.550 -0.000 0.000 0.156 100 Y C 1.629 177.508 175.900 -0.036 0.000 0.922 100 Y CA -0.010 58.111 58.100 0.036 0.000 1.867 100 Y CB -0.174 38.333 38.460 0.077 0.000 1.383 100 Y HN -0.104 nan 8.280 nan 0.000 0.284 101 K N 1.001 121.483 120.400 0.136 0.000 2.160 101 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 101 K C 0.961 177.489 176.600 -0.121 0.000 1.047 101 K CA 1.478 57.703 56.287 -0.103 0.000 0.930 101 K CB -0.100 32.121 32.500 -0.465 0.000 0.720 101 K HN 0.244 nan 8.250 nan 0.000 0.450 102 R N 0.342 120.789 120.500 -0.088 0.000 2.404 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.236 102 R C 0.350 176.548 176.300 -0.170 0.000 1.044 102 R CA -0.112 55.933 56.100 -0.092 0.000 1.133 102 R CB -0.202 30.072 30.300 -0.042 0.000 1.142 102 R HN 0.269 nan 8.270 nan 0.000 0.512 103 Y N 0.610 120.757 120.300 -0.255 0.000 2.453 103 Y HA -0.298 4.252 4.550 -0.000 0.000 0.254 103 Y C 1.939 177.764 175.900 -0.126 0.000 1.234 103 Y CA 1.357 59.324 58.100 -0.221 0.000 1.590 103 Y CB -0.965 37.282 38.460 -0.354 0.000 0.970 103 Y HN 0.464 nan 8.280 nan 0.000 0.641 104 G N -0.086 108.704 108.800 -0.016 0.000 2.160 104 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 104 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 104 G C -0.095 174.776 174.900 -0.049 0.000 1.008 104 G CA 0.447 45.521 45.100 -0.044 0.000 0.724 104 G HN 0.595 nan 8.290 nan 0.000 0.514 105 E N -1.196 119.007 120.200 0.006 0.000 2.413 105 E HA 0.582 4.932 4.350 -0.000 0.000 0.277 105 E C -0.976 175.633 176.600 0.014 0.000 0.958 105 E CA -1.428 54.968 56.400 -0.008 0.000 0.779 105 E CB 1.066 30.842 29.700 0.126 0.000 1.278 105 E HN 0.099 nan 8.360 nan 0.000 0.456 106 Y N 1.384 121.715 120.300 0.052 0.000 2.397 106 Y HA 0.171 4.721 4.550 -0.000 0.000 0.335 106 Y C -1.656 174.076 175.900 -0.280 0.000 1.213 106 Y CA -1.386 56.668 58.100 -0.077 0.000 1.391 106 Y CB 0.155 38.559 38.460 -0.094 0.000 1.293 106 Y HN 0.332 nan 8.280 nan 0.000 0.557 107 P HA 0.064 nan 4.420 nan 0.000 0.272 107 P C -2.648 174.365 177.300 -0.478 0.000 1.223 107 P CA -1.324 61.112 63.100 -1.105 0.000 0.784 107 P CB 0.491 31.645 31.700 -0.911 0.000 0.923 108 P HA 0.052 nan 4.420 nan 0.000 0.278 108 P C 0.909 178.112 177.300 -0.161 0.000 1.238 108 P CA -0.014 62.972 63.100 -0.189 0.000 0.794 108 P CB 0.350 31.971 31.700 -0.131 0.000 0.955 109 T N 2.623 117.132 114.554 -0.075 0.000 2.594 109 T HA -0.266 4.084 4.350 -0.000 0.000 0.266 109 T C 1.671 176.259 174.700 -0.187 0.000 1.070 109 T CA 2.673 64.746 62.100 -0.044 0.000 1.166 109 T CB -0.726 68.218 68.868 0.126 0.000 0.862 109 T HN 0.620 nan 8.240 nan 0.000 0.436 110 K N 1.507 121.789 120.400 -0.197 0.000 2.074 110 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 110 K C 2.330 178.726 176.600 -0.339 0.000 1.048 110 K CA 1.539 57.576 56.287 -0.417 0.000 0.926 110 K CB -0.732 31.689 32.500 -0.131 0.000 0.713 110 K HN 0.307 nan 8.250 nan 0.000 0.444 111 L N 0.513 121.606 121.223 -0.218 0.000 2.027 111 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 111 L C 2.652 179.392 176.870 -0.218 0.000 1.074 111 L CA 0.548 55.279 54.840 -0.181 0.000 0.745 111 L CB -0.555 41.431 42.059 -0.121 0.000 0.898 111 L HN 0.175 nan 8.230 nan 0.000 0.433 112 L N -0.134 120.952 121.223 -0.229 0.000 2.012 112 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 112 L C 2.422 179.142 176.870 -0.250 0.000 1.073 112 L CA 1.664 56.386 54.840 -0.196 0.000 0.748 112 L CB -0.529 41.432 42.059 -0.162 0.000 0.891 112 L HN -0.082 nan 8.230 nan 0.000 0.431 113 V N -1.113 118.598 119.914 -0.339 0.000 2.392 113 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 113 V C 2.778 178.476 176.094 -0.660 0.000 1.059 113 V CA 1.913 63.932 62.300 -0.468 0.000 1.051 113 V CB -0.754 30.681 31.823 -0.647 0.000 0.658 113 V HN 0.617 nan 8.190 nan 0.000 0.455 114 S N -1.121 114.186 115.700 -0.654 0.000 2.368 114 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 114 S C 2.028 176.420 174.600 -0.345 0.000 1.029 114 S CA 1.284 59.110 58.200 -0.624 0.000 0.988 114 S CB -0.209 62.796 63.200 -0.324 0.000 0.838 114 S HN 0.614 nan 8.310 nan 0.000 0.462 115 E N 0.824 120.881 120.200 -0.239 0.000 2.051 115 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 115 E C 2.291 178.791 176.600 -0.167 0.000 0.991 115 E CA 1.167 57.479 56.400 -0.147 0.000 0.799 115 E CB -0.810 28.832 29.700 -0.097 0.000 0.748 115 E HN 0.415 nan 8.360 nan 0.000 0.449 116 V N 1.912 121.700 119.914 -0.210 0.000 2.255 116 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 116 V C 2.531 178.494 176.094 -0.219 0.000 1.051 116 V CA 2.069 64.240 62.300 -0.214 0.000 1.018 116 V CB -1.075 30.618 31.823 -0.216 0.000 0.641 116 V HN 0.269 nan 8.190 nan 0.000 0.445 117 A N -0.307 122.354 122.820 -0.265 0.000 1.917 117 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 117 A C 2.369 179.889 177.584 -0.106 0.000 1.182 117 A CA 2.400 54.318 52.037 -0.199 0.000 0.633 117 A CB -0.568 18.251 19.000 -0.301 0.000 0.819 117 A HN 0.563 nan 8.150 nan 0.000 0.448 118 K N -0.281 120.054 120.400 -0.109 0.000 2.026 118 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 118 K C 1.870 178.456 176.600 -0.024 0.000 1.048 118 K CA 1.680 57.940 56.287 -0.045 0.000 0.929 118 K CB -0.344 32.130 32.500 -0.043 0.000 0.713 118 K HN 0.508 nan 8.250 nan 0.000 0.439 119 I N 0.885 121.422 120.570 -0.055 0.000 2.194 119 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 119 I C 2.499 178.640 176.117 0.040 0.000 1.093 119 I CA 1.483 62.768 61.300 -0.024 0.000 1.355 119 I CB -0.157 37.781 38.000 -0.103 0.000 1.046 119 I HN 0.298 nan 8.210 nan 0.000 0.413 120 M N -0.569 119.006 119.600 -0.042 0.000 2.132 120 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 120 M C 2.399 178.775 176.300 0.127 0.000 1.065 120 M CA 1.444 56.786 55.300 0.071 0.000 1.122 120 M CB -0.473 32.106 32.600 -0.035 0.000 1.365 120 M HN 0.225 nan 8.290 nan 0.000 0.411 121 Q N 1.320 121.157 119.800 0.062 0.000 2.077 121 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 121 Q C 1.529 177.567 176.000 0.063 0.000 0.989 121 Q CA 1.963 57.802 55.803 0.059 0.000 0.853 121 Q CB -0.222 28.542 28.738 0.044 0.000 0.907 121 Q HN 0.585 nan 8.270 nan 0.000 0.418 122 E N -0.234 120.007 120.200 0.068 0.000 2.160 122 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 122 E C 1.599 178.238 176.600 0.065 0.000 0.991 122 E CA 0.993 57.429 56.400 0.061 0.000 0.810 122 E CB -0.132 29.604 29.700 0.059 0.000 0.742 122 E HN 0.440 nan 8.360 nan 0.000 0.466 123 A N 0.215 123.103 122.820 0.114 0.000 2.239 123 A HA -0.038 4.282 4.320 -0.000 0.000 0.209 123 A C 1.853 179.450 177.584 0.022 0.000 1.171 123 A CA 0.894 52.972 52.037 0.068 0.000 0.768 123 A CB -0.082 18.995 19.000 0.130 0.000 0.790 123 A HN 0.083 nan 8.150 nan 0.000 0.478 124 T N -1.706 112.867 114.554 0.032 0.000 3.001 124 T HA 0.126 4.476 4.350 -0.000 0.000 0.251 124 T C 1.586 176.266 174.700 -0.034 0.000 1.040 124 T CA 0.946 63.043 62.100 -0.006 0.000 0.985 124 T CB 0.238 69.111 68.868 0.008 0.000 1.011 124 T HN 0.647 nan 8.240 nan 0.000 0.509 125 Q N -0.222 119.571 119.800 -0.010 0.000 2.360 125 Q HA 0.273 4.613 4.340 -0.000 0.000 0.261 125 Q C 0.215 176.216 176.000 0.002 0.000 0.802 125 Q CA -0.021 55.776 55.803 -0.011 0.000 0.983 125 Q CB 0.779 29.521 28.738 0.007 0.000 1.211 125 Q HN 0.218 nan 8.270 nan 0.000 0.523 126 S N 0.646 116.351 115.700 0.009 0.000 2.560 126 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 126 S C 0.398 175.004 174.600 0.011 0.000 1.350 126 S CA 0.243 58.450 58.200 0.013 0.000 1.024 126 S CB 0.663 63.871 63.200 0.014 0.000 0.864 126 S HN 0.433 nan 8.310 nan 0.000 0.536 127 G N -0.472 108.341 108.800 0.022 0.000 2.467 127 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 127 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 127 G C 1.004 175.930 174.900 0.043 0.000 1.227 127 G CA -0.160 44.964 45.100 0.039 0.000 0.835 127 G HN 1.484 nan 8.290 nan 0.000 0.556 128 G N -0.836 108.007 108.800 0.071 0.000 2.203 128 G HA2 0.036 3.996 3.960 -0.000 0.000 0.263 128 G HA3 0.036 3.996 3.960 -0.000 0.000 0.263 128 G C 0.379 175.232 174.900 -0.078 0.000 1.012 128 G CA 1.184 46.309 45.100 0.041 0.000 0.749 128 G HN 2.043 nan 8.290 nan 0.000 0.512 129 V N -3.702 116.169 119.914 -0.072 0.000 3.156 129 V HA 1.014 5.134 4.120 -0.000 0.000 0.311 129 V C -0.080 175.946 176.094 -0.113 0.000 1.208 129 V CA -0.834 61.395 62.300 -0.117 0.000 1.063 129 V CB 1.791 33.541 31.823 -0.121 0.000 1.098 129 V HN 0.986 nan 8.190 nan 0.000 0.452 130 R N 0.191 120.603 120.500 -0.148 0.000 2.832 130 R HA 0.826 5.166 4.340 -0.000 0.000 0.271 130 R C -2.993 173.215 176.300 -0.153 0.000 0.996 130 R CA -1.899 54.129 56.100 -0.120 0.000 0.977 130 R CB 1.383 31.620 30.300 -0.105 0.000 1.168 130 R HN 0.504 nan 8.270 nan 0.000 0.482 131 P HA 0.052 nan 4.420 nan 0.000 0.272 131 P C -0.979 176.291 177.300 -0.051 0.000 1.240 131 P CA -0.176 62.911 63.100 -0.021 0.000 0.791 131 P CB 0.286 32.006 31.700 0.033 0.000 0.978 132 F N -0.043 119.917 119.950 0.017 0.000 2.443 132 F HA 0.309 4.836 4.527 -0.000 0.000 0.353 132 F C 1.783 177.612 175.800 0.048 0.000 1.101 132 F CA 0.520 58.537 58.000 0.027 0.000 1.226 132 F CB 0.119 39.135 39.000 0.027 0.000 1.140 132 F HN 0.279 nan 8.300 nan 0.000 0.557 133 G N 2.676 111.601 108.800 0.208 0.000 3.709 133 G HA2 0.434 4.394 3.960 -0.000 0.000 0.272 133 G HA3 0.434 4.394 3.960 -0.000 0.000 0.272 133 G C -0.757 174.263 174.900 0.200 0.000 1.259 133 G CA 0.046 45.247 45.100 0.168 0.000 1.512 133 G HN 0.611 nan 8.290 nan 0.000 0.625 134 V N -3.321 116.730 119.914 0.230 0.000 3.147 134 V HA 0.886 5.006 4.120 -0.000 0.000 0.306 134 V C -0.842 175.370 176.094 0.198 0.000 1.209 134 V CA -0.897 61.544 62.300 0.234 0.000 1.023 134 V CB 2.023 34.006 31.823 0.267 0.000 1.059 134 V HN 0.007 nan 8.190 nan 0.000 0.435 135 S N 2.811 118.628 115.700 0.196 0.000 2.513 135 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 135 S C -0.701 174.008 174.600 0.182 0.000 1.087 135 S CA -0.633 57.668 58.200 0.169 0.000 1.012 135 S CB 1.332 64.624 63.200 0.153 0.000 1.044 135 S HN 0.766 nan 8.310 nan 0.000 0.485 136 L N 2.679 124.005 121.223 0.172 0.000 2.319 136 L HA 0.666 5.006 4.340 -0.000 0.000 0.267 136 L C -1.030 175.947 176.870 0.178 0.000 1.011 136 L CA -0.888 54.066 54.840 0.189 0.000 0.818 136 L CB 1.208 43.375 42.059 0.181 0.000 1.316 136 L HN 0.357 nan 8.230 nan 0.000 0.432 137 L N 3.151 124.479 121.223 0.174 0.000 2.372 137 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 137 L C -0.907 176.080 176.870 0.196 0.000 0.989 137 L CA -0.233 54.712 54.840 0.175 0.000 0.841 137 L CB 1.938 44.061 42.059 0.107 0.000 1.225 137 L HN 0.459 nan 8.230 nan 0.000 0.414 138 I N 2.979 123.686 120.570 0.229 0.000 2.378 138 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 138 I C 0.122 176.395 176.117 0.259 0.000 0.992 138 I CA -0.370 61.062 61.300 0.219 0.000 1.154 138 I CB 1.982 40.084 38.000 0.169 0.000 1.315 138 I HN 0.593 nan 8.210 nan 0.000 0.448 139 A N 4.736 127.700 122.820 0.239 0.000 2.330 139 A HA 0.936 5.256 4.320 -0.000 0.000 0.313 139 A C -0.182 177.564 177.584 0.269 0.000 1.124 139 A CA -0.370 51.818 52.037 0.251 0.000 0.774 139 A CB 1.430 20.557 19.000 0.211 0.000 1.198 139 A HN 0.856 nan 8.150 nan 0.000 0.465 140 G N 0.458 109.432 108.800 0.289 0.000 2.749 140 G HA2 0.634 4.594 3.960 -0.000 0.000 0.300 140 G HA3 0.634 4.594 3.960 -0.000 0.000 0.300 140 G C -1.602 173.490 174.900 0.319 0.000 1.352 140 G CA -0.347 44.917 45.100 0.274 0.000 0.789 140 G HN 1.111 nan 8.290 nan 0.000 0.509 141 H N 0.179 119.303 119.070 0.090 0.000 3.026 141 H HA 0.504 5.060 4.556 -0.000 0.000 0.352 141 H C -1.923 173.362 175.328 -0.071 0.000 1.090 141 H CA -0.354 55.653 56.048 -0.069 0.000 1.268 141 H CB 2.362 31.943 29.762 -0.302 0.000 1.816 141 H HN 0.742 nan 8.280 nan 0.000 0.518 142 D N 2.015 122.011 120.400 -0.674 0.000 2.601 142 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 142 D C 0.871 176.836 176.300 -0.558 0.000 1.106 142 D CA -0.811 52.954 54.000 -0.391 0.000 0.873 142 D CB 1.808 42.527 40.800 -0.134 0.000 1.515 142 D HN 0.535 nan 8.370 nan 0.000 0.468 143 E N 0.336 120.407 120.200 -0.216 0.000 2.114 143 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 143 E C 0.590 177.014 176.600 -0.293 0.000 1.008 143 E CA 1.413 57.689 56.400 -0.208 0.000 0.810 143 E CB -0.068 29.554 29.700 -0.131 0.000 0.739 143 E HN 0.586 nan 8.360 nan 0.000 0.456 144 F N -0.222 119.645 119.950 -0.137 0.000 2.776 144 F HA 0.154 4.681 4.527 -0.000 0.000 0.300 144 F C 1.511 177.255 175.800 -0.094 0.000 1.116 144 F CA 0.247 58.192 58.000 -0.091 0.000 1.375 144 F CB 0.381 39.345 39.000 -0.060 0.000 1.109 144 F HN 0.001 nan 8.300 nan 0.000 0.585 145 N N -0.650 118.044 118.700 -0.009 0.000 2.159 145 N HA 0.204 4.944 4.740 -0.000 0.000 0.217 145 N C 1.258 176.713 175.510 -0.092 0.000 1.223 145 N CA 0.800 53.841 53.050 -0.015 0.000 0.896 145 N CB 1.020 39.522 38.487 0.025 0.000 1.064 145 N HN 0.280 nan 8.380 nan 0.000 0.518 146 G N 1.735 110.365 108.800 -0.283 0.000 2.566 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 146 G C -0.254 174.488 174.900 -0.264 0.000 1.225 146 G CA -0.060 44.854 45.100 -0.310 0.000 0.966 146 G HN 0.183 nan 8.290 nan 0.000 0.560 147 F N -0.473 119.615 119.950 0.230 0.000 2.362 147 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 147 F C 0.632 176.513 175.800 0.134 0.000 1.161 147 F CA -0.081 58.050 58.000 0.220 0.000 1.085 147 F CB 1.445 40.565 39.000 0.201 0.000 1.311 147 F HN 0.588 nan 8.300 nan 0.000 0.524 148 L N 1.274 122.485 121.223 -0.021 0.000 2.641 148 L HA 0.449 4.789 4.340 -0.000 0.000 0.261 148 L C -2.186 174.645 176.870 -0.065 0.000 0.926 148 L CA -0.553 54.328 54.840 0.068 0.000 0.917 148 L CB 1.024 43.142 42.059 0.099 0.000 1.361 148 L HN 0.505 nan 8.230 nan 0.000 0.417 149 Y N 2.316 122.761 120.300 0.242 0.000 2.570 149 Y HA 0.696 5.246 4.550 -0.000 0.000 0.345 149 Y C -0.387 175.707 175.900 0.323 0.000 1.014 149 Y CA -0.416 57.855 58.100 0.285 0.000 1.063 149 Y CB 2.194 40.774 38.460 0.200 0.000 1.272 149 Y HN 0.620 nan 8.280 nan 0.000 0.477 150 Q N 1.741 121.891 119.800 0.584 0.000 2.340 150 Q HA 0.717 5.057 4.340 -0.000 0.000 0.268 150 Q C -2.088 174.074 176.000 0.271 0.000 1.031 150 Q CA -0.777 55.309 55.803 0.473 0.000 0.804 150 Q CB 1.919 31.105 28.738 0.747 0.000 1.286 150 Q HN 0.597 nan 8.270 nan 0.000 0.448 151 V N 3.563 123.585 119.914 0.180 0.000 2.487 151 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 151 V C -0.675 175.477 176.094 0.097 0.000 1.028 151 V CA -0.809 61.531 62.300 0.067 0.000 0.860 151 V CB 1.844 33.671 31.823 0.007 0.000 0.991 151 V HN 0.796 nan 8.190 nan 0.000 0.427 152 D N 4.850 125.297 120.400 0.078 0.000 2.326 152 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 152 D C -1.733 174.633 176.300 0.110 0.000 1.023 152 D CA -1.942 52.140 54.000 0.137 0.000 0.966 152 D CB 1.964 42.888 40.800 0.207 0.000 1.156 152 D HN 0.165 nan 8.370 nan 0.000 0.494 153 P HA -0.168 nan 4.420 nan 0.000 0.218 153 P C 1.118 178.487 177.300 0.114 0.000 1.146 153 P CA 1.467 64.650 63.100 0.139 0.000 0.820 153 P CB 0.200 31.982 31.700 0.137 0.000 0.778 154 S N -2.343 113.416 115.700 0.098 0.000 2.461 154 S HA 0.145 4.615 4.470 -0.000 0.000 0.228 154 S C 1.705 176.348 174.600 0.073 0.000 1.005 154 S CA 0.881 59.127 58.200 0.078 0.000 0.942 154 S CB -1.009 62.242 63.200 0.086 0.000 0.776 154 S HN 0.278 nan 8.310 nan 0.000 0.514 155 G N 0.147 108.988 108.800 0.068 0.000 2.168 155 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.197 155 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.197 155 G C 0.034 174.981 174.900 0.078 0.000 0.997 155 G CA -0.020 45.112 45.100 0.053 0.000 0.658 155 G HN 0.604 nan 8.290 nan 0.000 0.513 156 S N -0.147 115.578 115.700 0.042 0.000 2.610 156 S HA 0.790 5.260 4.470 -0.000 0.000 0.273 156 S C -0.302 174.139 174.600 -0.265 0.000 1.274 156 S CA 0.181 58.345 58.200 -0.059 0.000 1.023 156 S CB 0.907 64.095 63.200 -0.021 0.000 0.962 156 S HN 1.066 nan 8.310 nan 0.000 0.523 157 Y N -0.676 119.179 120.300 -0.742 0.000 2.571 157 Y HA 0.816 5.366 4.550 -0.000 0.000 0.341 157 Y C -1.606 173.756 175.900 -0.896 0.000 1.076 157 Y CA -1.742 55.840 58.100 -0.863 0.000 1.029 157 Y CB 0.912 39.190 38.460 -0.303 0.000 1.308 157 Y HN 0.506 nan 8.280 nan 0.000 0.461 158 F N 0.125 120.186 119.950 0.185 0.000 2.641 158 F HA 0.732 5.259 4.527 -0.000 0.000 0.308 158 F C -3.080 172.635 175.800 -0.141 0.000 1.105 158 F CA -2.921 55.023 58.000 -0.092 0.000 0.964 158 F CB 1.650 40.457 39.000 -0.322 0.000 1.294 158 F HN 0.258 nan 8.300 nan 0.000 0.442 159 P HA 0.290 nan 4.420 nan 0.000 0.282 159 P C -1.619 175.362 177.300 -0.533 0.000 1.249 159 P CA -0.104 62.691 63.100 -0.508 0.000 0.806 159 P CB 1.253 32.674 31.700 -0.464 0.000 0.984 160 W N 1.360 122.529 121.300 -0.218 0.000 3.033 160 W HA 0.413 5.073 4.660 -0.000 0.000 0.336 160 W C 1.315 177.671 176.519 -0.271 0.000 1.173 160 W CA -0.534 56.691 57.345 -0.199 0.000 1.185 160 W CB 2.044 31.424 29.460 -0.132 0.000 1.425 160 W HN 0.262 nan 8.180 nan 0.000 0.536 161 K N 1.435 121.763 120.400 -0.120 0.000 2.166 161 K HA 0.466 4.786 4.320 -0.000 0.000 0.201 161 K C 0.287 176.604 176.600 -0.471 0.000 1.052 161 K CA 0.752 56.736 56.287 -0.505 0.000 0.969 161 K CB 0.444 32.140 32.500 -1.339 0.000 0.761 161 K HN 0.337 nan 8.250 nan 0.000 0.459 162 A N 0.192 122.813 122.820 -0.332 0.000 2.594 162 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 162 A C -0.941 176.462 177.584 -0.300 0.000 1.056 162 A CA -0.541 51.346 52.037 -0.250 0.000 0.693 162 A CB 1.809 20.645 19.000 -0.273 0.000 1.278 162 A HN -0.054 nan 8.150 nan 0.000 0.408 163 T N -0.864 113.474 114.554 -0.360 0.000 2.686 163 T HA 0.817 5.167 4.350 -0.000 0.000 0.308 163 T C -1.520 172.956 174.700 -0.374 0.000 1.667 163 T CA 0.503 62.252 62.100 -0.586 0.000 0.987 163 T CB 1.224 69.286 68.868 -1.343 0.000 1.652 163 T HN 2.518 nan 8.240 nan 0.000 0.496 164 A N 1.301 123.905 122.820 -0.360 0.000 2.556 164 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 164 A C -1.190 176.281 177.584 -0.188 0.000 1.091 164 A CA -0.767 51.144 52.037 -0.210 0.000 0.704 164 A CB 1.127 20.044 19.000 -0.139 0.000 1.300 164 A HN 1.272 nan 8.150 nan 0.000 0.406 165 I N -2.024 118.473 120.570 -0.121 0.000 2.994 165 I HA 0.938 5.108 4.170 -0.000 0.000 0.306 165 I C 0.296 176.372 176.117 -0.068 0.000 1.195 165 I CA -0.364 60.890 61.300 -0.077 0.000 1.001 165 I CB 2.003 39.979 38.000 -0.039 0.000 1.244 165 I HN 2.033 nan 8.210 nan 0.000 0.437 166 G N 2.631 111.404 108.800 -0.044 0.000 2.500 166 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 166 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 166 G C 0.093 174.972 174.900 -0.036 0.000 1.283 166 G CA 0.080 45.153 45.100 -0.046 0.000 0.960 166 G HN 0.981 nan 8.290 nan 0.000 0.528 167 K N -0.228 120.150 120.400 -0.037 0.000 1.998 167 K HA -0.174 4.146 4.320 -0.000 0.000 0.228 167 K C 2.250 178.833 176.600 -0.030 0.000 1.053 167 K CA 2.350 58.620 56.287 -0.029 0.000 0.988 167 K CB -0.721 31.760 32.500 -0.032 0.000 0.735 167 K HN 0.972 nan 8.250 nan 0.000 0.448 168 G N -0.099 108.679 108.800 -0.036 0.000 3.678 168 G HA2 0.036 3.996 3.960 -0.000 0.000 0.287 168 G HA3 0.036 3.996 3.960 -0.000 0.000 0.287 168 G C 0.957 175.834 174.900 -0.037 0.000 1.280 168 G CA 0.302 45.381 45.100 -0.035 0.000 1.118 168 G HN 0.369 nan 8.290 nan 0.000 0.563 169 S N -0.269 115.405 115.700 -0.045 0.000 2.383 169 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 169 S C 2.287 176.853 174.600 -0.057 0.000 1.030 169 S CA 1.382 59.545 58.200 -0.062 0.000 1.002 169 S CB -0.443 62.715 63.200 -0.070 0.000 0.829 169 S HN 0.132 nan 8.310 nan 0.000 0.467 170 V N 2.969 122.859 119.914 -0.039 0.000 2.255 170 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 170 V C 3.167 179.249 176.094 -0.019 0.000 1.051 170 V CA 1.786 64.068 62.300 -0.030 0.000 1.018 170 V CB -1.769 30.043 31.823 -0.019 0.000 0.641 170 V HN 0.671 nan 8.190 nan 0.000 0.445 171 A N 0.220 123.030 122.820 -0.016 0.000 1.858 171 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 171 A C 2.462 180.064 177.584 0.031 0.000 1.190 171 A CA 2.292 54.326 52.037 -0.005 0.000 0.617 171 A CB -1.031 17.953 19.000 -0.026 0.000 0.827 171 A HN 0.606 nan 8.150 nan 0.000 0.443 172 A N -0.199 122.634 122.820 0.022 0.000 1.908 172 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 172 A C 2.123 179.730 177.584 0.037 0.000 1.181 172 A CA 1.905 53.978 52.037 0.060 0.000 0.627 172 A CB -0.502 18.505 19.000 0.010 0.000 0.818 172 A HN 0.525 nan 8.150 nan 0.000 0.445 173 K N -1.036 119.346 120.400 -0.031 0.000 2.063 173 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 173 K C 2.104 178.699 176.600 -0.008 0.000 1.048 173 K CA 1.786 58.029 56.287 -0.073 0.000 0.928 173 K CB -0.488 31.940 32.500 -0.119 0.000 0.713 173 K HN 0.503 nan 8.250 nan 0.000 0.442 174 T N 1.142 115.717 114.554 0.034 0.000 2.777 174 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 174 T C 1.419 176.210 174.700 0.152 0.000 1.040 174 T CA 0.936 63.078 62.100 0.069 0.000 1.141 174 T CB -0.274 68.628 68.868 0.057 0.000 0.868 174 T HN 0.147 nan 8.240 nan 0.000 0.444 175 F N 1.804 121.743 119.950 -0.019 0.000 2.171 175 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 175 F C 1.805 177.614 175.800 0.015 0.000 1.090 175 F CA 0.654 58.649 58.000 -0.008 0.000 1.293 175 F CB -0.767 38.219 39.000 -0.024 0.000 1.013 175 F HN 0.093 nan 8.300 nan 0.000 0.486 176 L N -0.126 121.066 121.223 -0.052 0.000 2.056 176 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 176 L C 2.346 179.209 176.870 -0.011 0.000 1.078 176 L CA 1.456 56.216 54.840 -0.133 0.000 0.749 176 L CB -0.760 41.244 42.059 -0.092 0.000 0.901 176 L HN 0.083 nan 8.230 nan 0.000 0.433 177 E N 0.217 120.434 120.200 0.028 0.000 2.160 177 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 177 E C 2.093 178.750 176.600 0.096 0.000 0.991 177 E CA 1.069 57.514 56.400 0.075 0.000 0.810 177 E CB -0.005 29.730 29.700 0.058 0.000 0.742 177 E HN 0.455 nan 8.360 nan 0.000 0.466 178 K N 0.134 120.578 120.400 0.074 0.000 2.116 178 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 178 K C 1.921 178.541 176.600 0.032 0.000 1.052 178 K CA 0.592 56.926 56.287 0.079 0.000 0.952 178 K CB 0.250 32.836 32.500 0.145 0.000 0.729 178 K HN -0.041 nan 8.250 nan 0.000 0.446 179 R N -0.776 119.689 120.500 -0.058 0.000 2.290 179 R HA 0.035 4.375 4.340 -0.000 0.000 0.197 179 R C 0.307 176.585 176.300 -0.037 0.000 0.913 179 R CA 0.046 56.085 56.100 -0.102 0.000 1.040 179 R CB -0.277 29.836 30.300 -0.312 0.000 0.992 179 R HN 0.145 nan 8.270 nan 0.000 0.500 180 W N 3.407 124.644 121.300 -0.106 0.000 2.313 180 W HA 0.188 4.848 4.660 -0.000 0.000 0.328 180 W C -0.134 176.363 176.519 -0.037 0.000 1.197 180 W CA 0.008 57.312 57.345 -0.069 0.000 1.235 180 W CB 0.683 30.111 29.460 -0.054 0.000 1.158 180 W HN 0.155 nan 8.180 nan 0.000 0.578 181 N N 1.304 119.310 118.700 -1.156 0.000 2.708 181 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 181 N C -0.731 173.753 175.510 -1.711 0.000 1.373 181 N CA -0.694 51.754 53.050 -1.004 0.000 0.843 181 N CB 1.168 39.382 38.487 -0.456 0.000 1.503 181 N HN 0.314 nan 8.380 nan 0.000 0.504 182 D N -1.166 118.682 120.400 -0.920 0.000 2.344 182 D HA 0.026 4.665 4.640 -0.000 0.000 0.242 182 D C -0.286 175.827 176.300 -0.313 0.000 1.159 182 D CA 0.321 54.005 54.000 -0.526 0.000 0.859 182 D CB -0.180 40.584 40.800 -0.061 0.000 0.925 182 D HN 0.750 nan 8.370 nan 0.000 0.510 183 E N -0.243 119.731 120.200 -0.378 0.000 2.758 183 E HA 0.203 4.553 4.350 -0.000 0.000 0.215 183 E C 0.047 176.512 176.600 -0.224 0.000 0.985 183 E CA -0.378 55.887 56.400 -0.224 0.000 1.102 183 E CB 0.870 30.469 29.700 -0.168 0.000 1.042 183 E HN 0.254 nan 8.360 nan 0.000 0.480 184 L N 2.032 123.068 121.223 -0.311 0.000 2.453 184 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 184 L C 0.786 177.567 176.870 -0.149 0.000 1.182 184 L CA 0.341 55.037 54.840 -0.240 0.000 0.858 184 L CB 0.434 42.316 42.059 -0.296 0.000 1.120 184 L HN 0.124 nan 8.230 nan 0.000 0.474 185 E N 1.900 122.029 120.200 -0.119 0.000 2.250 185 E HA 0.058 4.408 4.350 -0.000 0.000 0.269 185 E C 0.564 177.106 176.600 -0.098 0.000 1.018 185 E CA -0.642 55.700 56.400 -0.097 0.000 0.873 185 E CB 1.689 31.340 29.700 -0.081 0.000 1.134 185 E HN 0.465 nan 8.360 nan 0.000 0.403 186 L N 3.067 124.223 121.223 -0.110 0.000 2.043 186 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 186 L C 1.876 178.703 176.870 -0.070 0.000 1.075 186 L CA 1.928 56.700 54.840 -0.113 0.000 0.752 186 L CB -0.371 41.603 42.059 -0.141 0.000 0.891 186 L HN 0.533 nan 8.230 nan 0.000 0.432 187 E N -0.063 120.102 120.200 -0.059 0.000 2.118 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 187 E C 1.899 178.494 176.600 -0.009 0.000 0.992 187 E CA 1.379 57.758 56.400 -0.035 0.000 0.804 187 E CB -0.355 29.318 29.700 -0.044 0.000 0.741 187 E HN 0.616 nan 8.360 nan 0.000 0.458 188 D N 0.340 120.720 120.400 -0.033 0.000 2.117 188 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 188 D C 1.812 178.125 176.300 0.022 0.000 0.987 188 D CA 1.421 55.411 54.000 -0.017 0.000 0.829 188 D CB -0.291 40.467 40.800 -0.070 0.000 0.961 188 D HN 0.167 nan 8.370 nan 0.000 0.460 189 A N 0.725 123.540 122.820 -0.009 0.000 1.930 189 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 189 A C 2.355 179.949 177.584 0.017 0.000 1.175 189 A CA 0.716 52.758 52.037 0.008 0.000 0.627 189 A CB -0.645 18.358 19.000 0.005 0.000 0.815 189 A HN 0.178 nan 8.150 nan 0.000 0.443 190 I N -1.320 119.259 120.570 0.015 0.000 2.286 190 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 190 I C 2.495 178.641 176.117 0.049 0.000 1.115 190 I CA 1.771 63.081 61.300 0.016 0.000 1.392 190 I CB -0.481 37.521 38.000 0.003 0.000 1.065 190 I HN 0.535 nan 8.210 nan 0.000 0.418 191 H N 1.502 120.563 119.070 -0.015 0.000 2.270 191 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 191 H C 2.168 177.506 175.328 0.016 0.000 1.077 191 H CA 1.981 58.032 56.048 0.004 0.000 1.294 191 H CB -0.166 29.592 29.762 -0.008 0.000 1.371 191 H HN 0.166 nan 8.280 nan 0.000 0.491 192 I N 0.362 120.932 120.570 -0.000 0.000 2.264 192 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 192 I C 2.705 178.769 176.117 -0.088 0.000 1.111 192 I CA 0.998 62.238 61.300 -0.099 0.000 1.382 192 I CB -0.532 37.410 38.000 -0.097 0.000 1.060 192 I HN 0.441 nan 8.210 nan 0.000 0.418 193 A N 1.210 124.009 122.820 -0.035 0.000 1.858 193 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 193 A C 2.306 179.912 177.584 0.036 0.000 1.190 193 A CA 1.503 53.538 52.037 -0.004 0.000 0.617 193 A CB -0.936 18.064 19.000 0.001 0.000 0.827 193 A HN 0.375 nan 8.150 nan 0.000 0.443 194 L N -0.615 120.626 121.223 0.029 0.000 2.079 194 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 194 L C 2.621 179.589 176.870 0.163 0.000 1.081 194 L CA 1.090 56.006 54.840 0.127 0.000 0.752 194 L CB -0.580 41.516 42.059 0.062 0.000 0.896 194 L HN 0.400 nan 8.230 nan 0.000 0.433 195 L N -0.957 120.279 121.223 0.023 0.000 1.994 195 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 195 L C 2.654 179.654 176.870 0.217 0.000 1.071 195 L CA 1.684 56.578 54.840 0.091 0.000 0.745 195 L CB -0.994 41.148 42.059 0.139 0.000 0.892 195 L HN 0.243 nan 8.230 nan 0.000 0.431 196 T N 0.289 115.006 114.554 0.272 0.000 2.720 196 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 196 T C 1.835 176.611 174.700 0.127 0.000 1.037 196 T CA 1.373 63.660 62.100 0.312 0.000 1.144 196 T CB -0.297 68.659 68.868 0.147 0.000 0.864 196 T HN 0.065 nan 8.240 nan 0.000 0.444 197 L N 1.263 122.550 121.223 0.108 0.000 2.141 197 L HA 0.073 4.413 4.340 -0.000 0.000 0.209 197 L C 2.356 179.181 176.870 -0.076 0.000 1.094 197 L CA 1.630 56.533 54.840 0.105 0.000 0.763 197 L CB -0.582 41.632 42.059 0.259 0.000 0.908 197 L HN 0.135 nan 8.230 nan 0.000 0.437 198 K N -0.625 119.585 120.400 -0.316 0.000 2.032 198 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 198 K C 1.822 178.143 176.600 -0.464 0.000 1.048 198 K CA 1.638 57.411 56.287 -0.856 0.000 0.927 198 K CB 0.030 32.118 32.500 -0.686 0.000 0.712 198 K HN 0.298 nan 8.250 nan 0.000 0.441 199 E N 0.883 120.924 120.200 -0.266 0.000 2.085 199 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 199 E C 1.089 177.596 176.600 -0.155 0.000 0.994 199 E CA 0.648 56.924 56.400 -0.206 0.000 0.801 199 E CB -0.359 29.231 29.700 -0.185 0.000 0.743 199 E HN 0.197 nan 8.360 nan 0.000 0.453 203 E N 2.247 122.427 120.200 -0.032 0.000 2.035 203 E HA 0.257 4.607 4.350 -0.000 0.000 0.191 203 E C 1.557 178.147 176.600 -0.017 0.000 0.966 203 E CA 1.368 57.749 56.400 -0.032 0.000 0.823 203 E CB -0.122 29.567 29.700 -0.019 0.000 0.791 203 E HN 0.840 nan 8.360 nan 0.000 0.459 204 G N 0.721 109.527 108.800 0.011 0.000 3.311 204 G HA2 0.037 3.997 3.960 -0.000 0.000 0.169 204 G HA3 0.037 3.997 3.960 -0.000 0.000 0.169 204 G C -0.093 174.842 174.900 0.058 0.000 1.852 204 G CA -0.435 44.680 45.100 0.024 0.000 1.010 204 G HN -0.014 nan 8.290 nan 0.000 0.530 205 E N 0.010 120.251 120.200 0.068 0.000 2.414 205 E HA 0.165 4.515 4.350 -0.000 0.000 0.263 205 E C -1.502 175.210 176.600 0.186 0.000 1.000 205 E CA 0.108 56.565 56.400 0.096 0.000 0.914 205 E CB 1.216 30.950 29.700 0.056 0.000 0.948 205 E HN 0.153 nan 8.360 nan 0.000 0.444 206 F N 4.694 124.637 119.950 -0.012 0.000 2.676 206 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 206 F C -0.751 175.042 175.800 -0.011 0.000 1.141 206 F CA -0.731 57.261 58.000 -0.014 0.000 1.133 206 F CB 0.277 39.267 39.000 -0.017 0.000 1.376 206 F HN 0.404 nan 8.300 nan 0.000 0.491 207 N N 0.921 119.486 118.700 -0.225 0.000 2.972 207 N HA 0.421 5.161 4.740 -0.000 0.000 0.262 207 N C 0.673 176.042 175.510 -0.235 0.000 1.478 207 N CA -0.556 52.369 53.050 -0.209 0.000 0.841 207 N CB 0.533 38.974 38.487 -0.077 0.000 1.512 207 N HN 0.229 nan 8.380 nan 0.000 0.548 208 G N -1.396 107.306 108.800 -0.163 0.000 2.527 208 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 208 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 208 G C -0.120 174.723 174.900 -0.095 0.000 1.117 208 G CA 0.645 45.666 45.100 -0.133 0.000 0.759 208 G HN 0.676 nan 8.290 nan 0.000 0.556 209 D N 1.176 121.530 120.400 -0.078 0.000 2.561 209 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 209 D C 0.774 177.049 176.300 -0.042 0.000 1.198 209 D CA -0.457 53.515 54.000 -0.046 0.000 0.826 209 D CB 0.468 41.251 40.800 -0.028 0.000 0.992 209 D HN 0.019 nan 8.370 nan 0.000 0.490 210 I N 1.643 122.140 120.570 -0.122 0.000 2.757 210 I HA -0.313 3.857 4.170 -0.000 0.000 0.143 210 I C 0.792 176.856 176.117 -0.088 0.000 0.887 210 I CA 1.208 62.427 61.300 -0.136 0.000 2.757 210 I CB -0.377 37.447 38.000 -0.294 0.000 0.579 210 I HN 0.244 nan 8.210 nan 0.000 0.352 211 E N 6.270 126.438 120.200 -0.054 0.000 2.191 211 E HA 0.714 5.064 4.350 -0.000 0.000 0.263 211 E C -1.305 175.277 176.600 -0.029 0.000 0.881 211 E CA -0.720 55.664 56.400 -0.027 0.000 0.757 211 E CB 1.606 31.309 29.700 0.004 0.000 1.147 211 E HN 0.509 nan 8.360 nan 0.000 0.414 212 L N 3.664 124.864 121.223 -0.038 0.000 2.493 212 L HA 0.853 5.193 4.340 -0.000 0.000 0.265 212 L C -1.680 175.142 176.870 -0.081 0.000 0.954 212 L CA -0.404 54.407 54.840 -0.049 0.000 0.844 212 L CB 1.685 43.708 42.059 -0.060 0.000 1.302 212 L HN 0.705 nan 8.230 nan 0.000 0.405 213 A N 5.022 127.779 122.820 -0.106 0.000 2.430 213 A HA 0.923 5.243 4.320 -0.000 0.000 0.300 213 A C -1.077 176.359 177.584 -0.246 0.000 1.124 213 A CA -0.650 51.229 52.037 -0.262 0.000 0.766 213 A CB 1.709 20.479 19.000 -0.384 0.000 1.328 213 A HN 0.803 nan 8.150 nan 0.000 0.424 214 I N -2.006 118.353 120.570 -0.352 0.000 3.074 214 I HA 0.715 4.885 4.170 -0.000 0.000 0.310 214 I C -1.523 174.487 176.117 -0.178 0.000 1.153 214 I CA -1.093 60.085 61.300 -0.203 0.000 0.993 214 I CB 2.129 40.040 38.000 -0.149 0.000 1.237 214 I HN 0.304 nan 8.210 nan 0.000 0.443 215 I N 2.859 123.417 120.570 -0.020 0.000 2.466 215 I HA 0.631 4.801 4.170 -0.000 0.000 0.279 215 I C 0.366 176.577 176.117 0.156 0.000 1.033 215 I CA -0.024 61.362 61.300 0.144 0.000 1.123 215 I CB 0.278 38.465 38.000 0.312 0.000 1.237 215 I HN 1.030 nan 8.210 nan 0.000 0.460 216 G N 5.433 114.313 108.800 0.134 0.000 3.366 216 G HA2 0.300 4.260 3.960 -0.000 0.000 0.179 216 G HA3 0.300 4.260 3.960 -0.000 0.000 0.179 216 G C -0.557 174.429 174.900 0.143 0.000 1.143 216 G CA -0.211 44.956 45.100 0.113 0.000 0.810 216 G HN 0.358 nan 8.290 nan 0.000 0.697 217 D N 0.784 121.221 120.400 0.062 0.000 2.361 217 D HA 0.446 5.086 4.640 -0.000 0.000 0.239 217 D C 1.094 177.405 176.300 0.017 0.000 1.200 217 D CA 1.401 55.420 54.000 0.031 0.000 0.915 217 D CB 0.425 41.235 40.800 0.017 0.000 1.170 217 D HN 0.972 nan 8.370 nan 0.000 0.444 218 G N 0.973 109.801 108.800 0.046 0.000 2.953 218 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.421 218 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.421 218 G C -2.544 172.386 174.900 0.050 0.000 1.531 218 G CA -0.849 44.279 45.100 0.047 0.000 0.971 218 G HN 0.454 nan 8.290 nan 0.000 0.558 219 P HA 0.289 nan 4.420 nan 0.000 0.278 219 P C 0.445 177.794 177.300 0.082 0.000 1.238 219 P CA -0.375 62.764 63.100 0.065 0.000 0.794 219 P CB 1.218 32.964 31.700 0.077 0.000 0.955 220 R N 0.884 121.445 120.500 0.102 0.000 2.223 220 R HA 0.147 4.487 4.340 -0.000 0.000 0.198 220 R C 0.830 177.218 176.300 0.147 0.000 0.984 220 R CA 0.087 56.250 56.100 0.104 0.000 1.018 220 R CB -0.139 30.218 30.300 0.096 0.000 0.945 220 R HN 0.439 nan 8.270 nan 0.000 0.479 221 F N 2.154 122.123 119.950 0.033 0.000 2.495 221 F HA 0.183 4.710 4.527 -0.000 0.000 0.365 221 F C 0.096 175.910 175.800 0.024 0.000 1.090 221 F CA 0.093 58.114 58.000 0.035 0.000 1.235 221 F CB 0.484 39.496 39.000 0.019 0.000 1.119 221 F HN -0.253 nan 8.300 nan 0.000 0.562 222 R N 6.195 126.356 120.500 -0.565 0.000 2.508 222 R HA 0.210 4.550 4.340 -0.000 0.000 0.283 222 R C -1.527 174.465 176.300 -0.512 0.000 1.120 222 R CA -0.885 55.010 56.100 -0.342 0.000 0.958 222 R CB 1.356 31.576 30.300 -0.133 0.000 1.215 222 R HN 0.735 nan 8.270 nan 0.000 0.427 223 K N 5.136 125.348 120.400 -0.313 0.000 2.234 223 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 223 K C -0.218 176.318 176.600 -0.106 0.000 1.039 223 K CA -0.396 55.773 56.287 -0.196 0.000 0.928 223 K CB 0.752 33.258 32.500 0.010 0.000 1.039 223 K HN 0.517 nan 8.250 nan 0.000 0.470 224 L N 3.058 124.219 121.223 -0.104 0.000 2.452 224 L HA 0.118 4.458 4.340 -0.000 0.000 0.267 224 L C 1.042 177.884 176.870 -0.045 0.000 1.188 224 L CA -0.268 54.529 54.840 -0.071 0.000 0.821 224 L CB 0.949 42.964 42.059 -0.074 0.000 1.102 224 L HN 0.798 nan 8.230 nan 0.000 0.470 225 T N -1.968 112.564 114.554 -0.036 0.000 2.874 225 T HA 0.067 4.417 4.350 -0.000 0.000 0.281 225 T C 1.131 175.810 174.700 -0.035 0.000 0.994 225 T CA -0.231 61.853 62.100 -0.026 0.000 1.015 225 T CB 1.631 70.488 68.868 -0.018 0.000 1.028 225 T HN 0.611 nan 8.240 nan 0.000 0.523 226 S N 0.273 115.954 115.700 -0.031 0.000 2.359 226 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 226 S C 2.055 176.629 174.600 -0.043 0.000 1.035 226 S CA 1.961 60.136 58.200 -0.042 0.000 1.018 226 S CB -0.786 62.394 63.200 -0.032 0.000 0.876 226 S HN 0.840 nan 8.310 nan 0.000 0.448 227 Q N 1.154 120.936 119.800 -0.031 0.000 2.061 227 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 227 Q C 1.903 177.885 176.000 -0.030 0.000 0.984 227 Q CA 2.312 58.099 55.803 -0.026 0.000 0.846 227 Q CB -0.597 28.131 28.738 -0.018 0.000 0.902 227 Q HN 0.731 nan 8.270 nan 0.000 0.421 228 E N -0.316 119.865 120.200 -0.031 0.000 2.118 228 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 228 E C 2.055 178.631 176.600 -0.040 0.000 0.992 228 E CA 1.329 57.709 56.400 -0.033 0.000 0.804 228 E CB -0.214 29.465 29.700 -0.035 0.000 0.741 228 E HN 0.459 nan 8.360 nan 0.000 0.458 229 I N 1.534 122.070 120.570 -0.057 0.000 2.202 229 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 229 I C 2.047 178.118 176.117 -0.077 0.000 1.091 229 I CA 0.744 61.995 61.300 -0.080 0.000 1.368 229 I CB -0.354 37.575 38.000 -0.119 0.000 1.058 229 I HN 0.107 nan 8.210 nan 0.000 0.410 230 N N 1.020 119.680 118.700 -0.067 0.000 2.084 230 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 230 N C 1.395 176.891 175.510 -0.024 0.000 1.030 230 N CA 1.449 54.469 53.050 -0.050 0.000 0.849 230 N CB -0.512 37.951 38.487 -0.040 0.000 1.012 230 N HN 0.341 nan 8.380 nan 0.000 0.423 231 D N 0.819 121.208 120.400 -0.019 0.000 2.190 231 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 231 D C 1.889 178.192 176.300 0.004 0.000 0.992 231 D CA 0.874 54.870 54.000 -0.007 0.000 0.854 231 D CB -0.088 40.706 40.800 -0.010 0.000 0.936 231 D HN 0.341 nan 8.370 nan 0.000 0.462 232 R N -0.077 120.424 120.500 0.002 0.000 2.127 232 R HA 0.126 4.466 4.340 -0.000 0.000 0.217 232 R C 2.487 178.818 176.300 0.050 0.000 1.074 232 R CA 0.081 56.199 56.100 0.029 0.000 0.991 232 R CB -0.091 30.223 30.300 0.024 0.000 0.895 232 R HN 0.203 nan 8.270 nan 0.000 0.450 233 L N 0.780 122.016 121.223 0.022 0.000 2.265 233 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 233 L C 1.836 178.746 176.870 0.066 0.000 1.117 233 L CA 1.302 56.169 54.840 0.045 0.000 0.782 233 L CB -0.262 41.800 42.059 0.006 0.000 0.914 233 L HN 0.239 nan 8.230 nan 0.000 0.441 234 E N 0.266 120.494 120.200 0.047 0.000 2.106 234 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 234 E C 1.739 178.374 176.600 0.058 0.000 0.984 234 E CA 1.040 57.466 56.400 0.044 0.000 0.806 234 E CB -0.073 29.643 29.700 0.026 0.000 0.750 234 E HN 0.439 nan 8.360 nan 0.000 0.458 235 A N 1.367 124.229 122.820 0.070 0.000 2.411 235 A HA 0.101 4.421 4.320 -0.000 0.000 0.251 235 A C 0.573 178.263 177.584 0.177 0.000 1.317 235 A CA -0.198 51.888 52.037 0.082 0.000 0.904 235 A CB -0.098 18.931 19.000 0.047 0.000 0.993 235 A HN 0.087 nan 8.150 nan 0.000 0.504 236 L N 0.000 121.326 121.223 0.172 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.962 54.840 0.203 0.000 0.813 236 L CB 0.000 42.132 42.059 0.121 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502