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 3nzw_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 0.014 0.000 1.302 5 T N 2.704 117.272 114.554 0.022 0.000 0.559 5 T HA -0.122 4.228 4.350 -0.000 0.000 0.772 5 T C -0.871 173.853 174.700 0.040 0.000 0.992 5 T CA 0.949 63.063 62.100 0.024 0.000 4.066 5 T CB -0.926 67.949 68.868 0.012 0.000 2.296 5 T HN 0.717 nan 8.240 nan 0.000 0.396 6 D N 2.471 122.905 120.400 0.057 0.000 2.426 6 D HA 0.016 4.656 4.640 -0.000 0.000 0.261 6 D C 1.200 177.547 176.300 0.078 0.000 1.245 6 D CA 0.128 54.190 54.000 0.104 0.000 0.917 6 D CB 0.463 41.318 40.800 0.092 0.000 1.123 6 D HN 0.500 nan 8.370 nan 0.000 0.508 7 R N 3.363 123.896 120.500 0.054 0.000 2.393 7 R HA 0.027 4.367 4.340 -0.000 0.000 0.244 7 R C -0.037 176.197 176.300 -0.110 0.000 0.920 7 R CA -0.259 55.809 56.100 -0.053 0.000 1.076 7 R CB 0.333 30.562 30.300 -0.119 0.000 1.119 7 R HN 0.446 nan 8.270 nan 0.000 0.524 8 Y N 2.147 122.442 120.300 -0.007 0.000 2.636 8 Y HA 0.064 4.614 4.550 -0.000 0.000 0.334 8 Y C 0.529 176.423 175.900 -0.009 0.000 1.286 8 Y CA -0.445 57.650 58.100 -0.009 0.000 1.688 8 Y CB 0.188 38.641 38.460 -0.013 0.000 1.662 8 Y HN -0.026 nan 8.280 nan 0.000 0.465 9 S N 1.577 117.322 115.700 0.076 0.000 2.541 9 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 9 S C 0.265 174.893 174.600 0.047 0.000 1.196 9 S CA -0.328 57.904 58.200 0.053 0.000 1.062 9 S CB 1.732 64.946 63.200 0.024 0.000 1.009 9 S HN 0.603 nan 8.310 nan 0.000 0.502 10 I N -0.271 120.109 120.570 -0.316 0.000 1.388 10 I HA -0.078 4.092 4.170 -0.000 0.000 0.309 10 I C -0.753 174.989 176.117 -0.625 0.000 2.422 10 I CA -0.410 60.563 61.300 -0.545 0.000 2.295 10 I CB -0.885 36.602 38.000 -0.854 0.000 2.226 10 I HN 0.669 nan 8.210 nan 0.000 0.633 11 S N 0.892 116.611 115.700 0.032 0.000 2.550 11 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 11 S C -0.212 174.395 174.600 0.013 0.000 1.145 11 S CA -0.579 57.628 58.200 0.012 0.000 0.852 11 S CB 2.610 65.806 63.200 -0.007 0.000 1.119 11 S HN 0.403 nan 8.310 nan 0.000 0.465 12 L N 0.958 122.174 121.223 -0.010 0.000 2.664 12 L HA 0.225 4.565 4.340 -0.000 0.000 0.233 12 L C 0.874 177.718 176.870 -0.042 0.000 1.113 12 L CA 0.351 55.183 54.840 -0.012 0.000 0.896 12 L CB 0.277 42.319 42.059 -0.029 0.000 1.163 12 L HN 0.586 nan 8.230 nan 0.000 0.497 13 T N -1.487 113.023 114.554 -0.074 0.000 2.121 13 T HA 0.409 4.759 4.350 -0.000 0.000 0.197 13 T C 0.493 175.090 174.700 -0.171 0.000 0.822 13 T CA 0.507 62.529 62.100 -0.130 0.000 1.195 13 T CB 0.702 69.478 68.868 -0.152 0.000 3.009 13 T HN 0.372 nan 8.240 nan 0.000 0.449 14 S N 0.221 116.105 115.700 0.307 0.000 3.245 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.631 14 S C -0.816 173.867 174.600 0.139 0.000 2.821 14 S CA 0.154 58.448 58.200 0.157 0.000 3.266 14 S CB -1.595 61.706 63.200 0.169 0.000 0.314 14 S HN 0.575 nan 8.310 nan 0.000 1.621 15 F N 1.158 121.102 119.950 -0.011 0.000 2.596 15 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 15 F C 0.469 176.264 175.800 -0.008 0.000 1.116 15 F CA 0.032 58.025 58.000 -0.013 0.000 0.957 15 F CB 2.368 41.364 39.000 -0.006 0.000 1.250 15 F HN 0.964 nan 8.300 nan 0.000 0.444 16 S N 1.413 117.213 115.700 0.166 0.000 2.713 16 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 16 S C -2.214 172.449 174.600 0.104 0.000 1.161 16 S CA -1.374 56.886 58.200 0.100 0.000 0.999 16 S CB 1.800 65.035 63.200 0.059 0.000 1.039 16 S HN 0.370 nan 8.310 nan 0.000 0.548 17 P HA -0.152 nan 4.420 nan 0.000 0.217 17 P C 1.471 178.799 177.300 0.046 0.000 1.148 17 P CA 1.722 64.853 63.100 0.050 0.000 0.834 17 P CB -0.147 31.576 31.700 0.039 0.000 0.783 18 S N -2.871 112.861 115.700 0.053 0.000 2.527 18 S HA 0.224 4.694 4.470 -0.000 0.000 0.222 18 S C 1.759 176.395 174.600 0.060 0.000 0.985 18 S CA 0.781 59.010 58.200 0.047 0.000 0.921 18 S CB -0.792 62.435 63.200 0.046 0.000 0.772 18 S HN 0.327 nan 8.310 nan 0.000 0.529 19 G N 1.858 110.716 108.800 0.097 0.000 3.586 19 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.212 19 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.212 19 G C 0.990 176.025 174.900 0.224 0.000 1.411 19 G CA 0.615 45.804 45.100 0.148 0.000 0.898 19 G HN 1.418 nan 8.290 nan 0.000 0.575 20 T N 0.907 115.411 114.554 -0.083 0.000 3.120 20 T HA -0.148 4.202 4.350 -0.000 0.000 0.275 20 T C 1.508 176.158 174.700 -0.085 0.000 1.237 20 T CA 2.208 64.271 62.100 -0.061 0.000 2.854 20 T CB -0.986 67.861 68.868 -0.035 0.000 0.685 20 T HN 1.084 nan 8.240 nan 0.000 0.481 21 K N 0.226 120.650 120.400 0.040 0.000 3.074 21 K HA -0.369 3.951 4.320 -0.000 0.000 0.194 21 K C 2.387 179.006 176.600 0.031 0.000 0.817 21 K CA 2.254 58.559 56.287 0.031 0.000 0.879 21 K CB -1.901 30.613 32.500 0.023 0.000 1.612 21 K HN 0.598 nan 8.250 nan 0.000 0.587 22 G N 0.850 109.449 108.800 -0.336 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 1.276 175.605 174.900 -0.952 0.000 1.143 22 G CA 1.769 46.459 45.100 -0.683 0.000 0.749 22 G HN 0.365 nan 8.290 nan 0.000 0.646 23 Q N 0.116 119.628 119.800 -0.479 0.000 2.135 23 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 23 Q C 2.821 178.723 176.000 -0.164 0.000 0.981 23 Q CA 1.182 56.843 55.803 -0.237 0.000 0.856 23 Q CB -0.277 28.396 28.738 -0.108 0.000 0.902 23 Q HN 0.712 nan 8.270 nan 0.000 0.425 24 I N 0.685 121.148 120.570 -0.178 0.000 2.286 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 24 I C 1.624 177.707 176.117 -0.057 0.000 1.104 24 I CA 0.867 62.120 61.300 -0.079 0.000 1.397 24 I CB -0.207 37.752 38.000 -0.068 0.000 1.072 24 I HN 0.043 nan 8.210 nan 0.000 0.417 25 D N 0.427 120.734 120.400 -0.154 0.000 2.104 25 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 25 D C 2.125 178.476 176.300 0.085 0.000 0.994 25 D CA 1.610 55.569 54.000 -0.069 0.000 0.830 25 D CB -0.377 40.332 40.800 -0.152 0.000 0.959 25 D HN 0.279 nan 8.370 nan 0.000 0.452 26 Y N 1.143 121.456 120.300 0.021 0.000 2.224 26 Y HA 0.003 4.553 4.550 -0.000 0.000 0.289 26 Y C 2.500 178.417 175.900 0.029 0.000 1.146 26 Y CA 0.203 58.315 58.100 0.020 0.000 1.182 26 Y CB -1.298 37.168 38.460 0.009 0.000 0.983 26 Y HN -0.082 nan 8.280 nan 0.000 0.524 27 A N 0.226 123.148 122.820 0.170 0.000 1.908 27 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 27 A C 2.379 180.038 177.584 0.125 0.000 1.181 27 A CA 1.539 53.653 52.037 0.128 0.000 0.627 27 A CB -1.167 17.892 19.000 0.099 0.000 0.818 27 A HN 0.460 nan 8.150 nan 0.000 0.445 28 L N -0.757 120.536 121.223 0.117 0.000 2.083 28 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 28 L C 2.719 179.652 176.870 0.105 0.000 1.083 28 L CA 1.696 56.602 54.840 0.111 0.000 0.752 28 L CB -0.625 41.495 42.059 0.101 0.000 0.899 28 L HN 0.353 nan 8.230 nan 0.000 0.433 29 T N -0.417 114.208 114.554 0.119 0.000 2.867 29 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 29 T C 1.961 176.708 174.700 0.078 0.000 1.057 29 T CA 1.155 63.313 62.100 0.097 0.000 1.136 29 T CB -0.143 68.790 68.868 0.108 0.000 0.874 29 T HN 0.453 nan 8.240 nan 0.000 0.466 30 A N 1.034 123.908 122.820 0.090 0.000 1.898 30 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 30 A C 2.544 180.177 177.584 0.082 0.000 1.181 30 A CA 1.130 53.215 52.037 0.080 0.000 0.620 30 A CB -0.904 18.150 19.000 0.091 0.000 0.819 30 A HN 0.358 nan 8.150 nan 0.000 0.442 31 V N 0.538 120.509 119.914 0.095 0.000 2.392 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 31 V C 2.466 178.593 176.094 0.055 0.000 1.059 31 V CA 2.085 64.439 62.300 0.090 0.000 1.051 31 V CB -0.638 31.249 31.823 0.106 0.000 0.658 31 V HN 0.429 nan 8.190 nan 0.000 0.455 32 K N 0.065 120.496 120.400 0.052 0.000 2.147 32 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 32 K C 2.138 178.748 176.600 0.018 0.000 1.049 32 K CA 1.107 57.413 56.287 0.031 0.000 0.936 32 K CB -0.208 32.314 32.500 0.036 0.000 0.722 32 K HN 0.527 nan 8.250 nan 0.000 0.446 33 Q N -0.300 119.514 119.800 0.024 0.000 2.432 33 Q HA 0.039 4.379 4.340 -0.000 0.000 0.205 33 Q C 1.088 177.093 176.000 0.009 0.000 0.945 33 Q CA 0.267 56.079 55.803 0.015 0.000 0.924 33 Q CB -0.314 28.437 28.738 0.021 0.000 1.016 33 Q HN 0.158 nan 8.270 nan 0.000 0.503 34 G N 0.899 109.706 108.800 0.011 0.000 2.594 34 G HA2 0.285 4.245 3.960 -0.000 0.000 0.243 34 G HA3 0.285 4.245 3.960 -0.000 0.000 0.243 34 G C -0.025 174.844 174.900 -0.052 0.000 1.229 34 G CA -0.538 44.556 45.100 -0.010 0.000 0.843 34 G HN 0.028 nan 8.290 nan 0.000 0.578 35 V N 0.905 120.768 119.914 -0.085 0.000 2.763 35 V HA 0.035 4.155 4.120 -0.000 0.000 0.306 35 V C 1.262 177.278 176.094 -0.130 0.000 1.059 35 V CA 0.070 62.310 62.300 -0.100 0.000 1.138 35 V CB 0.786 32.540 31.823 -0.114 0.000 0.940 35 V HN 0.817 nan 8.190 nan 0.000 0.489 36 T N 4.491 118.989 114.554 -0.094 0.000 2.932 36 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 36 T C 0.170 174.800 174.700 -0.117 0.000 1.071 36 T CA 0.029 62.073 62.100 -0.093 0.000 1.128 36 T CB 0.563 69.393 68.868 -0.063 0.000 0.984 36 T HN 1.045 nan 8.240 nan 0.000 0.549 37 S N 1.518 117.148 115.700 -0.117 0.000 2.537 37 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 37 S C -1.318 173.228 174.600 -0.090 0.000 1.142 37 S CA -1.158 56.973 58.200 -0.116 0.000 0.870 37 S CB 1.257 64.350 63.200 -0.178 0.000 1.112 37 S HN 0.686 nan 8.310 nan 0.000 0.466 38 L N -1.506 119.677 121.223 -0.067 0.000 2.502 38 L HA 1.103 5.443 4.340 -0.000 0.000 0.253 38 L C -0.246 176.597 176.870 -0.044 0.000 1.070 38 L CA -0.721 54.075 54.840 -0.072 0.000 0.871 38 L CB 1.069 43.092 42.059 -0.059 0.000 1.487 38 L HN 1.140 nan 8.230 nan 0.000 0.408 39 G N 0.368 109.133 108.800 -0.059 0.000 2.731 39 G HA2 0.751 4.711 3.960 -0.000 0.000 0.298 39 G HA3 0.751 4.711 3.960 -0.000 0.000 0.298 39 G C -1.585 173.301 174.900 -0.022 0.000 1.424 39 G CA -0.529 44.561 45.100 -0.016 0.000 1.029 39 G HN 0.657 nan 8.290 nan 0.000 0.518 40 I N 0.964 121.546 120.570 0.020 0.000 2.498 40 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 40 I C -0.255 175.918 176.117 0.095 0.000 1.032 40 I CA -0.926 60.408 61.300 0.057 0.000 1.073 40 I CB 2.719 40.778 38.000 0.098 0.000 1.251 40 I HN 0.328 nan 8.210 nan 0.000 0.426 41 K N 4.873 125.364 120.400 0.152 0.000 2.213 41 K HA 0.769 5.089 4.320 -0.000 0.000 0.270 41 K C -0.597 176.155 176.600 0.254 0.000 1.002 41 K CA -0.238 56.150 56.287 0.167 0.000 0.868 41 K CB 1.493 34.088 32.500 0.159 0.000 1.093 41 K HN 0.791 nan 8.250 nan 0.000 0.454 42 A N 1.934 124.785 122.820 0.051 0.000 2.326 42 A HA 0.294 4.614 4.320 -0.000 0.000 0.303 42 A C 1.061 178.610 177.584 -0.059 0.000 1.164 42 A CA -0.187 51.843 52.037 -0.013 0.000 0.929 42 A CB 0.521 19.460 19.000 -0.102 0.000 1.363 42 A HN 0.872 nan 8.150 nan 0.000 0.498 43 T N -1.565 112.948 114.554 -0.069 0.000 2.951 43 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 43 T C 0.623 175.293 174.700 -0.050 0.000 1.073 43 T CA 1.344 63.433 62.100 -0.018 0.000 1.134 43 T CB -0.352 68.507 68.868 -0.015 0.000 0.884 43 T HN 0.745 nan 8.240 nan 0.000 0.479 44 N N 1.100 119.675 118.700 -0.208 0.000 2.416 44 N HA 0.449 5.189 4.740 -0.000 0.000 0.267 44 N C 0.320 175.347 175.510 -0.805 0.000 1.294 44 N CA -0.061 52.831 53.050 -0.262 0.000 0.891 44 N CB 0.854 39.301 38.487 -0.067 0.000 1.238 44 N HN 0.636 nan 8.380 nan 0.000 0.508 45 G N -0.819 107.140 108.800 -1.402 0.000 2.320 45 G HA2 0.388 4.348 3.960 -0.000 0.000 0.297 45 G HA3 0.388 4.348 3.960 -0.000 0.000 0.297 45 G C -2.317 172.204 174.900 -0.632 0.000 1.344 45 G CA -0.500 43.841 45.100 -1.265 0.000 0.851 45 G HN 0.079 nan 8.290 nan 0.000 0.567 46 V N -0.732 119.033 119.914 -0.249 0.000 2.888 46 V HA 0.799 4.919 4.120 -0.000 0.000 0.309 46 V C -0.698 175.387 176.094 -0.016 0.000 1.114 46 V CA -0.816 61.459 62.300 -0.042 0.000 0.940 46 V CB 1.655 33.541 31.823 0.105 0.000 1.021 46 V HN 1.453 nan 8.190 nan 0.000 0.426 47 V N 5.817 125.733 119.914 0.002 0.000 2.588 47 V HA 0.811 4.931 4.120 -0.000 0.000 0.304 47 V C -1.347 174.757 176.094 0.017 0.000 1.042 47 V CA -0.481 61.815 62.300 -0.006 0.000 0.877 47 V CB 1.708 33.524 31.823 -0.012 0.000 0.996 47 V HN 0.848 nan 8.190 nan 0.000 0.425 48 I N 4.784 125.364 120.570 0.016 0.000 2.545 48 I HA 1.053 5.223 4.170 -0.000 0.000 0.292 48 I C -0.152 175.971 176.117 0.010 0.000 1.040 48 I CA -1.413 59.905 61.300 0.029 0.000 1.068 48 I CB 1.279 39.323 38.000 0.075 0.000 1.251 48 I HN 0.897 nan 8.210 nan 0.000 0.424 49 A N 2.752 125.572 122.820 -0.001 0.000 2.609 49 A HA 0.966 5.286 4.320 -0.000 0.000 0.291 49 A C -0.627 176.938 177.584 -0.032 0.000 1.096 49 A CA -0.379 51.651 52.037 -0.013 0.000 0.684 49 A CB 1.787 20.783 19.000 -0.007 0.000 1.282 49 A HN 1.038 nan 8.150 nan 0.000 0.412 50 T N -0.767 113.762 114.554 -0.041 0.000 2.718 50 T HA 0.449 4.799 4.350 -0.000 0.000 0.306 50 T C -1.763 172.909 174.700 -0.047 0.000 1.485 50 T CA -0.354 61.705 62.100 -0.069 0.000 0.997 50 T CB 1.472 70.252 68.868 -0.146 0.000 1.504 50 T HN 0.847 nan 8.240 nan 0.000 0.497 51 E N 1.411 121.582 120.200 -0.048 0.000 2.227 51 E HA 0.325 4.675 4.350 -0.000 0.000 0.282 51 E C -0.582 175.997 176.600 -0.035 0.000 1.015 51 E CA -0.529 55.859 56.400 -0.019 0.000 0.823 51 E CB 0.713 30.418 29.700 0.009 0.000 1.081 51 E HN 0.376 nan 8.360 nan 0.000 0.396 52 K N 4.212 124.598 120.400 -0.022 0.000 2.187 52 K HA 0.039 4.359 4.320 -0.000 0.000 0.242 52 K C -0.255 176.344 176.600 -0.001 0.000 1.179 52 K CA -0.229 56.052 56.287 -0.011 0.000 1.097 52 K CB 0.142 32.638 32.500 -0.007 0.000 1.634 52 K HN 0.174 nan 8.250 nan 0.000 0.335 53 K N 1.870 122.268 120.400 -0.004 0.000 2.086 53 K HA -0.023 4.297 4.320 -0.000 0.000 0.215 53 K C -0.107 176.500 176.600 0.013 0.000 1.207 53 K CA 0.116 56.405 56.287 0.004 0.000 1.206 53 K CB -0.573 31.925 32.500 -0.003 0.000 1.253 53 K HN 0.129 nan 8.250 nan 0.000 0.234 54 S N 1.680 117.388 115.700 0.013 0.000 2.575 54 S HA -0.033 4.437 4.470 -0.000 0.000 0.295 54 S C 0.640 175.250 174.600 0.017 0.000 1.267 54 S CA -0.086 58.124 58.200 0.017 0.000 1.074 54 S CB 0.352 63.560 63.200 0.013 0.000 0.829 54 S HN 0.627 nan 8.310 nan 0.000 0.497 55 S N 3.185 118.897 115.700 0.020 0.000 2.650 55 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 55 S C 0.211 174.820 174.600 0.015 0.000 0.960 55 S CA 0.101 58.312 58.200 0.019 0.000 0.925 55 S CB -0.155 63.059 63.200 0.023 0.000 0.775 55 S HN 0.696 nan 8.310 nan 0.000 0.525 56 S N 0.508 116.217 115.700 0.014 0.000 2.669 56 S HA 0.225 4.695 4.470 -0.000 0.000 0.304 56 S C -2.634 171.972 174.600 0.011 0.000 1.021 56 S CA -0.845 57.362 58.200 0.012 0.000 0.854 56 S CB 1.144 64.352 63.200 0.012 0.000 1.048 56 S HN -0.075 nan 8.310 nan 0.000 0.452 57 P HA 0.032 nan 4.420 nan 0.000 0.225 57 P C 1.275 178.579 177.300 0.008 0.000 1.148 57 P CA 0.623 63.728 63.100 0.008 0.000 0.779 57 P CB 0.053 31.757 31.700 0.007 0.000 0.780 58 L N -1.173 120.055 121.223 0.008 0.000 2.418 58 L HA 0.129 4.469 4.340 -0.000 0.000 0.218 58 L C 1.432 178.308 176.870 0.010 0.000 1.125 58 L CA -0.150 54.695 54.840 0.008 0.000 0.835 58 L CB -0.489 41.575 42.059 0.008 0.000 0.953 58 L HN -0.099 nan 8.230 nan 0.000 0.454 59 A N 0.540 123.367 122.820 0.012 0.000 2.340 59 A HA 0.465 4.785 4.320 -0.000 0.000 0.268 59 A C 0.099 177.692 177.584 0.014 0.000 1.100 59 A CA -0.298 51.748 52.037 0.015 0.000 0.803 59 A CB 0.246 19.257 19.000 0.018 0.000 1.043 59 A HN 0.187 nan 8.150 nan 0.000 0.488 60 M N 3.437 123.047 119.600 0.016 0.000 2.365 60 M HA 0.107 4.587 4.480 -0.000 0.000 0.350 60 M C 1.332 177.644 176.300 0.020 0.000 1.274 60 M CA -0.123 55.186 55.300 0.015 0.000 1.252 60 M CB 0.697 33.306 32.600 0.015 0.000 1.297 60 M HN 0.939 nan 8.290 nan 0.000 0.438 61 S N 1.020 116.730 115.700 0.018 0.000 2.462 61 S HA -0.209 4.261 4.470 -0.000 0.000 0.243 61 S C 1.148 175.764 174.600 0.026 0.000 1.003 61 S CA 1.647 59.860 58.200 0.021 0.000 0.970 61 S CB -0.342 62.866 63.200 0.013 0.000 0.762 61 S HN 0.723 nan 8.310 nan 0.000 0.510 62 E N 1.938 122.152 120.200 0.022 0.000 2.152 62 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 62 E C 2.111 178.732 176.600 0.035 0.000 0.983 62 E CA 1.239 57.655 56.400 0.026 0.000 0.818 62 E CB -1.107 28.605 29.700 0.020 0.000 0.758 62 E HN 0.852 nan 8.360 nan 0.000 0.467 63 T N -1.088 113.486 114.554 0.032 0.000 3.227 63 T HA 0.066 4.416 4.350 -0.000 0.000 0.257 63 T C 0.473 175.200 174.700 0.046 0.000 1.162 63 T CA 0.143 62.264 62.100 0.035 0.000 1.051 63 T CB -0.200 68.684 68.868 0.028 0.000 0.953 63 T HN 0.033 nan 8.240 nan 0.000 0.535 64 L N 1.315 122.571 121.223 0.055 0.000 2.415 64 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 64 L C -0.993 175.934 176.870 0.095 0.000 0.984 64 L CA -0.501 54.385 54.840 0.076 0.000 0.853 64 L CB 1.870 43.972 42.059 0.072 0.000 1.215 64 L HN 0.063 nan 8.230 nan 0.000 0.419 65 S N 3.118 118.892 115.700 0.122 0.000 2.429 65 S HA 0.329 4.799 4.470 -0.000 0.000 0.302 65 S C 0.657 175.400 174.600 0.238 0.000 1.115 65 S CA -0.659 57.631 58.200 0.151 0.000 1.095 65 S CB 1.616 64.902 63.200 0.143 0.000 0.987 65 S HN 0.568 nan 8.310 nan 0.000 0.474 66 K N 1.394 121.919 120.400 0.208 0.000 2.356 66 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 66 K C -0.180 176.564 176.600 0.239 0.000 1.037 66 K CA 0.420 56.848 56.287 0.235 0.000 1.014 66 K CB 0.377 32.910 32.500 0.056 0.000 0.815 66 K HN 0.315 nan 8.250 nan 0.000 0.507 67 V N 1.891 121.951 119.914 0.242 0.000 2.357 67 V HA 0.204 4.324 4.120 -0.000 0.000 0.284 67 V C -0.572 175.722 176.094 0.334 0.000 1.018 67 V CA -0.564 61.907 62.300 0.285 0.000 0.841 67 V CB 1.473 33.424 31.823 0.213 0.000 0.991 67 V HN 0.039 nan 8.190 nan 0.000 0.437 68 S N 5.023 120.920 115.700 0.328 0.000 2.536 68 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 68 S C -0.555 173.962 174.600 -0.139 0.000 1.083 68 S CA -0.579 57.694 58.200 0.121 0.000 0.995 68 S CB 2.085 65.314 63.200 0.049 0.000 1.058 68 S HN 0.692 nan 8.310 nan 0.000 0.488 69 L N 3.623 124.553 121.223 -0.489 0.000 2.305 69 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 69 L C -0.008 176.605 176.870 -0.428 0.000 1.085 69 L CA -0.346 53.926 54.840 -0.946 0.000 0.813 69 L CB 0.190 41.590 42.059 -1.099 0.000 1.157 69 L HN 0.763 nan 8.230 nan 0.000 0.436 70 L N 3.271 124.296 121.223 -0.331 0.000 2.349 70 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 70 L C 0.746 177.517 176.870 -0.165 0.000 1.064 70 L CA 0.579 55.310 54.840 -0.182 0.000 0.821 70 L CB 0.047 42.037 42.059 -0.114 0.000 1.027 70 L HN 0.766 nan 8.230 nan 0.000 0.476 71 T N -4.964 109.450 114.554 -0.233 0.000 2.883 71 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 71 T C -2.400 172.069 174.700 -0.385 0.000 1.117 71 T CA -1.722 60.164 62.100 -0.358 0.000 1.006 71 T CB 1.843 70.520 68.868 -0.320 0.000 1.191 71 T HN -0.256 nan 8.240 nan 0.000 0.508 72 P HA 0.025 nan 4.420 nan 0.000 0.226 72 P C 0.077 177.339 177.300 -0.062 0.000 1.146 72 P CA 1.034 63.985 63.100 -0.250 0.000 0.773 72 P CB 0.052 31.596 31.700 -0.260 0.000 0.772 73 D N -0.966 119.391 120.400 -0.072 0.000 2.513 73 D HA 0.274 4.914 4.640 -0.000 0.000 0.222 73 D C 0.583 176.959 176.300 0.128 0.000 1.210 73 D CA 0.055 54.103 54.000 0.079 0.000 0.825 73 D CB 1.003 41.858 40.800 0.092 0.000 1.037 73 D HN 0.269 nan 8.370 nan 0.000 0.506 74 I N 0.370 120.979 120.570 0.065 0.000 2.569 74 I HA 0.530 4.700 4.170 -0.000 0.000 0.290 74 I C 0.070 176.230 176.117 0.071 0.000 1.088 74 I CA -0.920 60.438 61.300 0.096 0.000 1.047 74 I CB 2.612 40.621 38.000 0.016 0.000 1.237 74 I HN -0.191 nan 8.210 nan 0.000 0.421 75 G N 3.473 112.417 108.800 0.241 0.000 2.574 75 G HA2 0.881 4.841 3.960 -0.000 0.000 0.299 75 G HA3 0.881 4.841 3.960 -0.000 0.000 0.299 75 G C -1.726 173.319 174.900 0.242 0.000 1.298 75 G CA -0.666 44.603 45.100 0.282 0.000 0.952 75 G HN 0.785 nan 8.290 nan 0.000 0.477 76 A N -0.470 122.497 122.820 0.245 0.000 2.498 76 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 76 A C -1.257 176.541 177.584 0.357 0.000 1.075 76 A CA -0.757 51.445 52.037 0.275 0.000 0.714 76 A CB 2.129 21.278 19.000 0.247 0.000 1.299 76 A HN 1.791 nan 8.150 nan 0.000 0.407 77 V N 1.147 121.232 119.914 0.285 0.000 3.181 77 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 77 V C -1.628 174.510 176.094 0.075 0.000 1.214 77 V CA -0.391 61.994 62.300 0.141 0.000 1.053 77 V CB 2.431 34.287 31.823 0.056 0.000 1.069 77 V HN 1.701 nan 8.190 nan 0.000 0.441 78 Y N 0.536 120.643 120.300 -0.321 0.000 2.840 78 Y HA 0.883 5.433 4.550 -0.000 0.000 0.324 78 Y C -1.035 174.756 175.900 -0.183 0.000 1.378 78 Y CA -1.094 56.853 58.100 -0.255 0.000 1.077 78 Y CB 1.417 39.617 38.460 -0.432 0.000 1.361 78 Y HN 0.467 nan 8.280 nan 0.000 0.459 79 S N 0.261 115.807 115.700 -0.256 0.000 2.566 79 S HA 0.751 5.221 4.470 -0.000 0.000 0.273 79 S C -0.239 174.437 174.600 0.125 0.000 1.157 79 S CA -0.126 57.929 58.200 -0.242 0.000 0.938 79 S CB 1.152 64.273 63.200 -0.131 0.000 1.087 79 S HN 1.825 nan 8.310 nan 0.000 0.474 80 G N 2.695 111.588 108.800 0.155 0.000 2.250 80 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.196 80 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.196 80 G C -1.161 173.921 174.900 0.305 0.000 1.308 80 G CA -0.913 44.319 45.100 0.220 0.000 1.207 80 G HN 0.628 nan 8.290 nan 0.000 0.505 81 M N 2.667 122.407 119.600 0.234 0.000 2.266 81 M HA 0.363 4.843 4.480 -0.000 0.000 0.340 81 M C 1.783 178.146 176.300 0.105 0.000 1.486 81 M CA 0.607 56.008 55.300 0.169 0.000 1.209 81 M CB 0.789 33.461 32.600 0.121 0.000 1.714 81 M HN 0.862 nan 8.290 nan 0.000 0.459 82 G N 4.034 112.916 108.800 0.138 0.000 2.513 82 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 82 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 82 G C -1.024 173.857 174.900 -0.032 0.000 1.160 82 G CA 0.813 45.906 45.100 -0.012 0.000 0.767 82 G HN 0.516 nan 8.290 nan 0.000 0.571 83 P HA -0.019 nan 4.420 nan 0.000 0.215 83 P C 1.128 178.450 177.300 0.036 0.000 1.153 83 P CA 1.380 64.497 63.100 0.029 0.000 0.853 83 P CB 0.023 31.745 31.700 0.036 0.000 0.788 84 D N -2.055 118.390 120.400 0.075 0.000 2.149 84 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 84 D C 1.803 178.156 176.300 0.087 0.000 0.990 84 D CA 1.090 55.199 54.000 0.182 0.000 0.839 84 D CB -0.945 40.020 40.800 0.275 0.000 0.948 84 D HN 0.206 nan 8.370 nan 0.000 0.460 85 Y N 1.446 121.615 120.300 -0.217 0.000 2.145 85 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 85 Y C 2.391 178.145 175.900 -0.243 0.000 1.145 85 Y CA 1.698 59.578 58.100 -0.367 0.000 1.148 85 Y CB -0.207 37.687 38.460 -0.943 0.000 0.981 85 Y HN -0.208 nan 8.280 nan 0.000 0.507 86 R N 0.207 120.565 120.500 -0.237 0.000 2.094 86 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 86 R C 2.266 178.428 176.300 -0.231 0.000 1.137 86 R CA 2.737 58.685 56.100 -0.254 0.000 0.943 86 R CB -0.756 29.498 30.300 -0.077 0.000 0.850 86 R HN 0.475 nan 8.270 nan 0.000 0.433 87 V N -1.334 118.507 119.914 -0.122 0.000 2.515 87 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 87 V C 2.215 178.222 176.094 -0.144 0.000 1.058 87 V CA 1.491 63.745 62.300 -0.077 0.000 1.064 87 V CB -0.642 31.202 31.823 0.035 0.000 0.675 87 V HN 0.272 nan 8.190 nan 0.000 0.461 88 L N -0.172 120.908 121.223 -0.239 0.000 2.083 88 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 88 L C 2.690 179.366 176.870 -0.324 0.000 1.083 88 L CA 1.490 56.121 54.840 -0.348 0.000 0.752 88 L CB -0.364 41.426 42.059 -0.449 0.000 0.899 88 L HN 0.269 nan 8.230 nan 0.000 0.433 89 V N -0.438 119.223 119.914 -0.422 0.000 2.358 89 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 89 V C 2.098 178.051 176.094 -0.235 0.000 1.047 89 V CA 1.776 63.846 62.300 -0.384 0.000 1.035 89 V CB -0.498 31.005 31.823 -0.534 0.000 0.658 89 V HN 0.444 nan 8.190 nan 0.000 0.452 90 D N 0.314 120.593 120.400 -0.201 0.000 2.104 90 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 90 D C 2.237 178.471 176.300 -0.111 0.000 0.994 90 D CA 1.393 55.313 54.000 -0.134 0.000 0.830 90 D CB -0.201 40.537 40.800 -0.104 0.000 0.959 90 D HN 0.440 nan 8.370 nan 0.000 0.452 91 K N 0.503 120.836 120.400 -0.112 0.000 2.148 91 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 91 K C 2.342 178.892 176.600 -0.084 0.000 1.050 91 K CA 0.811 57.047 56.287 -0.085 0.000 0.942 91 K CB 0.033 32.483 32.500 -0.082 0.000 0.724 91 K HN -0.058 nan 8.250 nan 0.000 0.446 92 S N 0.948 116.579 115.700 -0.116 0.000 2.355 92 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 92 S C 1.848 176.418 174.600 -0.050 0.000 1.031 92 S CA 0.999 59.141 58.200 -0.097 0.000 0.993 92 S CB -0.109 63.013 63.200 -0.129 0.000 0.859 92 S HN 0.261 nan 8.310 nan 0.000 0.453 93 R N 1.204 121.667 120.500 -0.062 0.000 2.105 93 R HA -0.046 4.294 4.340 -0.000 0.000 0.239 93 R C 2.411 178.731 176.300 0.035 0.000 1.135 93 R CA 1.322 57.413 56.100 -0.016 0.000 0.967 93 R CB -0.157 30.101 30.300 -0.070 0.000 0.861 93 R HN 0.307 nan 8.270 nan 0.000 0.442 94 K N 0.429 120.817 120.400 -0.020 0.000 2.116 94 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 94 K C 1.924 178.561 176.600 0.062 0.000 1.052 94 K CA 0.738 57.018 56.287 -0.012 0.000 0.952 94 K CB 0.046 32.519 32.500 -0.044 0.000 0.729 94 K HN 0.024 nan 8.250 nan 0.000 0.446 95 V N 1.164 121.102 119.914 0.039 0.000 2.626 95 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 95 V C 2.037 178.188 176.094 0.094 0.000 1.067 95 V CA 1.819 64.148 62.300 0.048 0.000 1.081 95 V CB -0.252 31.576 31.823 0.008 0.000 0.686 95 V HN 0.456 nan 8.190 nan 0.000 0.468 96 A N -1.517 121.376 122.820 0.121 0.000 2.067 96 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 96 A C 1.854 179.537 177.584 0.166 0.000 1.158 96 A CA 1.960 54.082 52.037 0.142 0.000 0.661 96 A CB -0.589 18.511 19.000 0.167 0.000 0.801 96 A HN 0.740 nan 8.150 nan 0.000 0.452 97 H N -0.669 118.440 119.070 0.065 0.000 2.337 97 H HA -0.013 4.543 4.556 -0.000 0.000 0.311 97 H C 2.704 178.042 175.328 0.017 0.000 1.054 97 H CA 2.165 58.233 56.048 0.035 0.000 1.385 97 H CB -0.540 29.233 29.762 0.019 0.000 1.437 97 H HN 0.561 nan 8.280 nan 0.000 0.553 98 T N -2.043 112.601 114.554 0.150 0.000 2.759 98 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 98 T C 1.888 176.606 174.700 0.031 0.000 1.042 98 T CA 1.672 63.809 62.100 0.062 0.000 1.140 98 T CB -0.452 68.441 68.868 0.040 0.000 0.864 98 T HN 0.092 nan 8.240 nan 0.000 0.455 99 S N -0.619 115.122 115.700 0.067 0.000 2.577 99 S HA 0.381 4.851 4.470 -0.000 0.000 0.219 99 S C 0.286 174.976 174.600 0.150 0.000 0.962 99 S CA -0.529 57.714 58.200 0.072 0.000 0.921 99 S CB -0.054 63.198 63.200 0.088 0.000 0.789 99 S HN 0.667 nan 8.310 nan 0.000 0.497 100 Y N 0.416 120.710 120.300 -0.010 0.000 3.315 100 Y HA 0.303 4.853 4.550 0.000 0.000 0.189 100 Y C 1.655 177.540 175.900 -0.024 0.000 0.984 100 Y CA 0.081 58.213 58.100 0.054 0.000 1.679 100 Y CB -0.131 38.382 38.460 0.088 0.000 1.450 100 Y HN -0.096 nan 8.280 nan 0.000 0.351 101 K N 1.014 121.478 120.400 0.107 0.000 2.103 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 101 K C 0.928 177.425 176.600 -0.172 0.000 1.048 101 K CA 1.418 57.621 56.287 -0.139 0.000 0.930 101 K CB -0.108 32.076 32.500 -0.526 0.000 0.716 101 K HN 0.226 nan 8.250 nan 0.000 0.444 102 R N 0.621 121.040 120.500 -0.135 0.000 2.526 102 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 102 R C 0.323 176.505 176.300 -0.196 0.000 1.250 102 R CA -0.087 55.938 56.100 -0.126 0.000 1.227 102 R CB -0.352 29.910 30.300 -0.064 0.000 1.109 102 R HN 0.282 nan 8.270 nan 0.000 0.499 103 Y N 0.547 120.674 120.300 -0.288 0.000 2.499 103 Y HA -0.301 4.249 4.550 -0.000 0.000 0.243 103 Y C 1.985 177.788 175.900 -0.161 0.000 1.225 103 Y CA 1.363 59.306 58.100 -0.262 0.000 1.716 103 Y CB -0.962 37.243 38.460 -0.426 0.000 0.971 103 Y HN 0.493 nan 8.280 nan 0.000 0.675 104 G N -0.032 108.735 108.800 -0.054 0.000 2.168 104 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 104 G C -0.059 174.802 174.900 -0.065 0.000 0.997 104 G CA 0.496 45.555 45.100 -0.069 0.000 0.708 104 G HN 0.611 nan 8.290 nan 0.000 0.520 105 E N -1.201 118.989 120.200 -0.017 0.000 2.390 105 E HA 0.597 4.947 4.350 -0.000 0.000 0.277 105 E C -0.835 175.786 176.600 0.036 0.000 0.939 105 E CA -1.443 54.957 56.400 -0.000 0.000 0.769 105 E CB 1.057 30.829 29.700 0.121 0.000 1.251 105 E HN 0.109 nan 8.360 nan 0.000 0.450 106 Y N 1.271 121.621 120.300 0.084 0.000 2.457 106 Y HA 0.171 4.721 4.550 -0.000 0.000 0.341 106 Y C -1.657 174.137 175.900 -0.176 0.000 1.240 106 Y CA -1.254 56.837 58.100 -0.015 0.000 1.437 106 Y CB 0.219 38.649 38.460 -0.051 0.000 1.328 106 Y HN 0.345 nan 8.280 nan 0.000 0.588 107 P HA 0.092 nan 4.420 nan 0.000 0.275 107 P C -2.643 174.376 177.300 -0.468 0.000 1.228 107 P CA -1.518 60.951 63.100 -1.051 0.000 0.786 107 P CB 0.676 31.794 31.700 -0.972 0.000 0.927 108 P HA 0.014 nan 4.420 nan 0.000 0.272 108 P C 0.945 178.133 177.300 -0.187 0.000 1.223 108 P CA 0.099 63.076 63.100 -0.205 0.000 0.784 108 P CB 0.258 31.864 31.700 -0.156 0.000 0.923 109 T N 2.216 116.713 114.554 -0.095 0.000 2.620 109 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 109 T C 1.674 176.245 174.700 -0.215 0.000 1.044 109 T CA 2.507 64.567 62.100 -0.067 0.000 1.161 109 T CB -0.608 68.320 68.868 0.101 0.000 0.862 109 T HN 0.623 nan 8.240 nan 0.000 0.438 110 K N 1.420 121.685 120.400 -0.225 0.000 2.103 110 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 110 K C 2.296 178.647 176.600 -0.415 0.000 1.048 110 K CA 1.379 57.391 56.287 -0.458 0.000 0.930 110 K CB -0.626 31.763 32.500 -0.185 0.000 0.716 110 K HN 0.302 nan 8.250 nan 0.000 0.444 111 L N 0.542 121.601 121.223 -0.273 0.000 2.072 111 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 111 L C 2.589 179.310 176.870 -0.248 0.000 1.079 111 L CA 0.372 55.077 54.840 -0.226 0.000 0.752 111 L CB -0.454 41.505 42.059 -0.167 0.000 0.906 111 L HN 0.178 nan 8.230 nan 0.000 0.436 112 L N -0.348 120.718 121.223 -0.262 0.000 2.083 112 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 112 L C 2.348 179.063 176.870 -0.257 0.000 1.083 112 L CA 1.571 56.284 54.840 -0.212 0.000 0.752 112 L CB -0.435 41.521 42.059 -0.172 0.000 0.899 112 L HN -0.097 nan 8.230 nan 0.000 0.433 113 V N -1.145 118.544 119.914 -0.374 0.000 2.407 113 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 113 V C 2.769 178.490 176.094 -0.622 0.000 1.055 113 V CA 1.833 63.831 62.300 -0.504 0.000 1.049 113 V CB -0.498 30.860 31.823 -0.776 0.000 0.662 113 V HN 0.632 nan 8.190 nan 0.000 0.455 114 S N -0.996 114.327 115.700 -0.629 0.000 2.382 114 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 114 S C 1.996 176.459 174.600 -0.227 0.000 1.027 114 S CA 1.410 59.323 58.200 -0.479 0.000 0.991 114 S CB -0.195 62.841 63.200 -0.273 0.000 0.823 114 S HN 0.621 nan 8.310 nan 0.000 0.469 115 E N 0.695 120.784 120.200 -0.185 0.000 2.047 115 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 115 E C 2.311 178.845 176.600 -0.110 0.000 0.987 115 E CA 1.048 57.386 56.400 -0.103 0.000 0.799 115 E CB -0.735 28.920 29.700 -0.074 0.000 0.752 115 E HN 0.417 nan 8.360 nan 0.000 0.449 116 V N 1.930 121.752 119.914 -0.153 0.000 2.287 116 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 116 V C 2.511 178.528 176.094 -0.128 0.000 1.053 116 V CA 1.943 64.151 62.300 -0.152 0.000 1.027 116 V CB -0.984 30.740 31.823 -0.165 0.000 0.646 116 V HN 0.250 nan 8.190 nan 0.000 0.447 117 A N -0.392 122.348 122.820 -0.134 0.000 1.940 117 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 117 A C 2.365 179.955 177.584 0.009 0.000 1.176 117 A CA 2.313 54.328 52.037 -0.036 0.000 0.631 117 A CB -0.525 18.492 19.000 0.030 0.000 0.814 117 A HN 0.543 nan 8.150 nan 0.000 0.446 118 K N -0.338 120.057 120.400 -0.008 0.000 2.026 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 118 K C 1.864 178.480 176.600 0.028 0.000 1.048 118 K CA 1.673 57.971 56.287 0.019 0.000 0.929 118 K CB -0.336 32.169 32.500 0.007 0.000 0.713 118 K HN 0.490 nan 8.250 nan 0.000 0.439 119 I N 0.938 121.510 120.570 0.003 0.000 2.208 119 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 119 I C 2.470 178.657 176.117 0.117 0.000 1.097 119 I CA 1.451 62.771 61.300 0.034 0.000 1.363 119 I CB -0.126 37.849 38.000 -0.041 0.000 1.051 119 I HN 0.274 nan 8.210 nan 0.000 0.413 120 M N -0.618 119.016 119.600 0.057 0.000 2.229 120 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 120 M C 2.344 178.750 176.300 0.178 0.000 1.063 120 M CA 1.329 56.736 55.300 0.178 0.000 1.114 120 M CB -0.391 32.247 32.600 0.064 0.000 1.387 120 M HN 0.248 nan 8.290 nan 0.000 0.420 121 Q N 1.235 121.097 119.800 0.103 0.000 2.119 121 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 121 Q C 1.395 177.436 176.000 0.070 0.000 0.972 121 Q CA 1.685 57.534 55.803 0.076 0.000 0.847 121 Q CB -0.062 28.711 28.738 0.058 0.000 0.903 121 Q HN 0.592 nan 8.270 nan 0.000 0.433 122 E N -0.131 120.118 120.200 0.082 0.000 2.150 122 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 122 E C 1.559 178.190 176.600 0.052 0.000 0.985 122 E CA 0.824 57.262 56.400 0.064 0.000 0.814 122 E CB -0.054 29.685 29.700 0.066 0.000 0.752 122 E HN 0.391 nan 8.360 nan 0.000 0.466 123 A N 0.423 123.294 122.820 0.085 0.000 2.239 123 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 123 A C 1.863 179.429 177.584 -0.029 0.000 1.171 123 A CA 0.860 52.892 52.037 -0.007 0.000 0.768 123 A CB -0.119 18.835 19.000 -0.077 0.000 0.790 123 A HN 0.070 nan 8.150 nan 0.000 0.478 124 T N -1.740 112.816 114.554 0.002 0.000 3.001 124 T HA 0.127 4.477 4.350 -0.000 0.000 0.251 124 T C 1.583 176.254 174.700 -0.048 0.000 1.040 124 T CA 0.972 63.056 62.100 -0.028 0.000 0.985 124 T CB 0.222 69.085 68.868 -0.007 0.000 1.011 124 T HN 0.667 nan 8.240 nan 0.000 0.509 125 Q N -0.400 119.387 119.800 -0.022 0.000 2.360 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.261 125 Q C 0.288 176.285 176.000 -0.005 0.000 0.802 125 Q CA -0.013 55.779 55.803 -0.018 0.000 0.983 125 Q CB 0.710 29.449 28.738 0.002 0.000 1.211 125 Q HN 0.174 nan 8.270 nan 0.000 0.523 126 S N 0.693 116.394 115.700 0.000 0.000 2.560 126 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 126 S C 0.367 174.968 174.600 0.002 0.000 1.350 126 S CA 0.272 58.475 58.200 0.005 0.000 1.024 126 S CB 0.682 63.886 63.200 0.005 0.000 0.864 126 S HN 0.441 nan 8.310 nan 0.000 0.536 127 G N -0.372 108.437 108.800 0.016 0.000 2.503 127 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 127 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 127 G C 1.023 175.941 174.900 0.031 0.000 1.214 127 G CA -0.127 44.992 45.100 0.033 0.000 0.839 127 G HN 1.453 nan 8.290 nan 0.000 0.559 128 G N -1.204 107.627 108.800 0.053 0.000 2.166 128 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.260 128 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.260 128 G C 0.388 175.227 174.900 -0.102 0.000 0.986 128 G CA 1.212 46.313 45.100 0.001 0.000 0.683 128 G HN 1.992 nan 8.290 nan 0.000 0.527 129 V N -3.413 116.447 119.914 -0.091 0.000 3.126 129 V HA 0.998 5.118 4.120 -0.000 0.000 0.314 129 V C 0.019 176.032 176.094 -0.135 0.000 1.138 129 V CA -0.892 61.327 62.300 -0.135 0.000 1.034 129 V CB 1.781 33.519 31.823 -0.143 0.000 1.075 129 V HN 0.899 nan 8.190 nan 0.000 0.442 130 R N 0.546 120.942 120.500 -0.173 0.000 2.832 130 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 130 R C -2.971 173.213 176.300 -0.194 0.000 0.996 130 R CA -1.906 54.108 56.100 -0.144 0.000 0.977 130 R CB 1.379 31.608 30.300 -0.119 0.000 1.168 130 R HN 0.487 nan 8.270 nan 0.000 0.482 131 P HA 0.058 nan 4.420 nan 0.000 0.272 131 P C -0.977 176.257 177.300 -0.110 0.000 1.240 131 P CA -0.185 62.866 63.100 -0.082 0.000 0.791 131 P CB 0.299 31.999 31.700 0.001 0.000 0.978 132 F N 0.079 120.040 119.950 0.018 0.000 2.484 132 F HA 0.290 4.817 4.527 -0.000 0.000 0.360 132 F C 1.783 177.612 175.800 0.048 0.000 1.101 132 F CA 0.502 58.519 58.000 0.028 0.000 1.251 132 F CB 0.135 39.153 39.000 0.030 0.000 1.132 132 F HN 0.273 nan 8.300 nan 0.000 0.570 133 G N 2.974 111.903 108.800 0.215 0.000 3.741 133 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 133 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 133 G C -0.784 174.234 174.900 0.197 0.000 1.175 133 G CA -0.034 45.167 45.100 0.169 0.000 1.642 133 G HN 0.614 nan 8.290 nan 0.000 0.644 134 V N -3.401 116.647 119.914 0.223 0.000 3.188 134 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 134 V C -0.744 175.472 176.094 0.203 0.000 1.232 134 V CA -1.003 61.433 62.300 0.228 0.000 1.043 134 V CB 1.959 33.926 31.823 0.241 0.000 1.068 134 V HN 0.017 nan 8.190 nan 0.000 0.439 135 S N 2.338 118.162 115.700 0.207 0.000 2.532 135 S HA 0.842 5.312 4.470 -0.000 0.000 0.299 135 S C -0.715 174.005 174.600 0.200 0.000 1.105 135 S CA -0.613 57.699 58.200 0.186 0.000 1.018 135 S CB 1.246 64.545 63.200 0.166 0.000 1.021 135 S HN 0.759 nan 8.310 nan 0.000 0.483 136 L N 3.040 124.381 121.223 0.197 0.000 2.322 136 L HA 0.667 5.007 4.340 -0.000 0.000 0.269 136 L C -0.914 176.073 176.870 0.196 0.000 1.012 136 L CA -0.897 54.071 54.840 0.212 0.000 0.815 136 L CB 1.103 43.286 42.059 0.207 0.000 1.295 136 L HN 0.349 nan 8.230 nan 0.000 0.438 137 L N 3.254 124.586 121.223 0.182 0.000 2.343 137 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 137 L C -0.862 176.127 176.870 0.198 0.000 0.996 137 L CA -0.287 54.660 54.840 0.178 0.000 0.831 137 L CB 2.037 44.159 42.059 0.104 0.000 1.232 137 L HN 0.475 nan 8.230 nan 0.000 0.413 138 I N 3.059 123.766 120.570 0.228 0.000 2.389 138 I HA 0.587 4.757 4.170 -0.000 0.000 0.288 138 I C 0.043 176.310 176.117 0.250 0.000 0.999 138 I CA -0.392 61.037 61.300 0.216 0.000 1.129 138 I CB 2.023 40.121 38.000 0.164 0.000 1.288 138 I HN 0.594 nan 8.210 nan 0.000 0.444 139 A N 4.637 127.595 122.820 0.231 0.000 2.350 139 A HA 0.980 5.300 4.320 -0.000 0.000 0.324 139 A C -0.130 177.608 177.584 0.258 0.000 1.118 139 A CA -0.413 51.769 52.037 0.241 0.000 0.783 139 A CB 1.571 20.696 19.000 0.209 0.000 1.236 139 A HN 0.868 nan 8.150 nan 0.000 0.457 140 G N 0.218 109.186 108.800 0.279 0.000 2.550 140 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 140 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 140 G C -1.784 173.282 174.900 0.277 0.000 1.402 140 G CA -0.408 44.847 45.100 0.259 0.000 0.784 140 G HN 1.093 nan 8.290 nan 0.000 0.482 141 H N -0.005 119.098 119.070 0.056 0.000 2.930 141 H HA 0.622 5.178 4.556 -0.000 0.000 0.371 141 H C -1.770 173.501 175.328 -0.095 0.000 1.169 141 H CA -0.198 55.769 56.048 -0.135 0.000 1.157 141 H CB 2.663 32.194 29.762 -0.385 0.000 1.789 141 H HN 0.793 nan 8.280 nan 0.000 0.547 142 D N 1.433 121.394 120.400 -0.733 0.000 2.655 142 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 142 D C 0.664 176.669 176.300 -0.492 0.000 1.229 142 D CA -0.760 53.031 54.000 -0.349 0.000 0.807 142 D CB 1.523 42.244 40.800 -0.131 0.000 1.514 142 D HN 0.514 nan 8.370 nan 0.000 0.444 143 E N 0.256 120.385 120.200 -0.118 0.000 2.065 143 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 143 E C 0.645 177.151 176.600 -0.156 0.000 1.016 143 E CA 1.530 57.880 56.400 -0.084 0.000 0.818 143 E CB -0.075 29.647 29.700 0.038 0.000 0.749 143 E HN 0.552 nan 8.360 nan 0.000 0.453 144 F N -0.049 119.828 119.950 -0.122 0.000 2.789 144 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 144 F C 1.687 177.433 175.800 -0.089 0.000 1.132 144 F CA 0.337 58.287 58.000 -0.083 0.000 1.404 144 F CB 0.232 39.200 39.000 -0.054 0.000 1.114 144 F HN 0.042 nan 8.300 nan 0.000 0.584 145 N N -0.803 117.902 118.700 0.008 0.000 2.210 145 N HA 0.209 4.949 4.740 -0.000 0.000 0.203 145 N C 1.366 176.820 175.510 -0.092 0.000 1.175 145 N CA 0.874 53.916 53.050 -0.014 0.000 0.894 145 N CB 1.010 39.504 38.487 0.012 0.000 1.041 145 N HN 0.287 nan 8.380 nan 0.000 0.506 146 G N 1.645 110.270 108.800 -0.292 0.000 2.528 146 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.262 146 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.262 146 G C -0.367 174.314 174.900 -0.365 0.000 1.200 146 G CA -0.228 44.654 45.100 -0.363 0.000 0.951 146 G HN 0.156 nan 8.290 nan 0.000 0.566 147 F N -0.387 119.638 119.950 0.125 0.000 2.362 147 F HA 0.800 5.327 4.527 0.000 0.000 0.311 147 F C 0.650 176.511 175.800 0.102 0.000 1.161 147 F CA -0.055 58.041 58.000 0.160 0.000 1.085 147 F CB 1.454 40.563 39.000 0.181 0.000 1.311 147 F HN 0.603 nan 8.300 nan 0.000 0.524 148 L N 1.248 122.444 121.223 -0.046 0.000 2.611 148 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 148 L C -2.175 174.630 176.870 -0.108 0.000 0.924 148 L CA -0.547 54.319 54.840 0.044 0.000 0.901 148 L CB 1.146 43.257 42.059 0.087 0.000 1.369 148 L HN 0.502 nan 8.230 nan 0.000 0.415 149 Y N 2.290 122.730 120.300 0.234 0.000 2.545 149 Y HA 0.683 5.233 4.550 -0.000 0.000 0.348 149 Y C -0.467 175.632 175.900 0.333 0.000 1.002 149 Y CA -0.436 57.830 58.100 0.277 0.000 1.039 149 Y CB 2.238 40.788 38.460 0.150 0.000 1.271 149 Y HN 0.622 nan 8.280 nan 0.000 0.467 150 Q N 1.744 121.920 119.800 0.626 0.000 2.340 150 Q HA 0.756 5.096 4.340 -0.000 0.000 0.268 150 Q C -2.092 174.126 176.000 0.363 0.000 1.031 150 Q CA -0.828 55.298 55.803 0.538 0.000 0.804 150 Q CB 1.922 31.157 28.738 0.829 0.000 1.286 150 Q HN 0.596 nan 8.270 nan 0.000 0.448 151 V N 3.503 123.564 119.914 0.246 0.000 2.444 151 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 151 V C -0.749 175.437 176.094 0.153 0.000 1.022 151 V CA -0.851 61.530 62.300 0.135 0.000 0.850 151 V CB 1.764 33.632 31.823 0.076 0.000 0.992 151 V HN 0.805 nan 8.190 nan 0.000 0.426 152 D N 4.974 125.451 120.400 0.128 0.000 2.385 152 D HA 0.430 5.070 4.640 -0.000 0.000 0.254 152 D C -1.675 174.705 176.300 0.133 0.000 1.053 152 D CA -1.941 52.160 54.000 0.169 0.000 0.992 152 D CB 1.793 42.731 40.800 0.230 0.000 1.145 152 D HN 0.170 nan 8.370 nan 0.000 0.523 153 P HA -0.171 nan 4.420 nan 0.000 0.218 153 P C 1.109 178.479 177.300 0.117 0.000 1.146 153 P CA 1.510 64.698 63.100 0.147 0.000 0.820 153 P CB 0.164 31.945 31.700 0.134 0.000 0.778 154 S N -2.376 113.380 115.700 0.093 0.000 2.453 154 S HA 0.112 4.582 4.470 -0.000 0.000 0.231 154 S C 1.785 176.421 174.600 0.061 0.000 1.005 154 S CA 1.052 59.290 58.200 0.063 0.000 0.949 154 S CB -1.017 62.219 63.200 0.059 0.000 0.774 154 S HN 0.291 nan 8.310 nan 0.000 0.510 155 G N 0.147 108.986 108.800 0.065 0.000 2.211 155 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.201 155 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.201 155 G C 0.134 175.065 174.900 0.051 0.000 0.997 155 G CA -0.029 45.110 45.100 0.065 0.000 0.652 155 G HN 0.617 nan 8.290 nan 0.000 0.500 156 S N 0.496 116.175 115.700 -0.035 0.000 2.576 156 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 156 S C -0.234 174.106 174.600 -0.433 0.000 1.339 156 S CA 0.592 58.648 58.200 -0.241 0.000 1.039 156 S CB 0.499 63.584 63.200 -0.192 0.000 0.902 156 S HN 1.128 nan 8.310 nan 0.000 0.516 157 Y N -0.348 119.511 120.300 -0.736 0.000 2.562 157 Y HA 0.830 5.380 4.550 -0.000 0.000 0.345 157 Y C -1.486 173.901 175.900 -0.854 0.000 1.045 157 Y CA -1.946 55.682 58.100 -0.786 0.000 1.028 157 Y CB 0.840 39.138 38.460 -0.271 0.000 1.297 157 Y HN 0.467 nan 8.280 nan 0.000 0.463 158 F N 0.433 120.556 119.950 0.289 0.000 2.619 158 F HA 0.739 5.266 4.527 -0.000 0.000 0.308 158 F C -3.060 172.725 175.800 -0.024 0.000 1.097 158 F CA -2.971 55.046 58.000 0.027 0.000 0.953 158 F CB 1.788 40.623 39.000 -0.276 0.000 1.287 158 F HN 0.287 nan 8.300 nan 0.000 0.446 159 P HA 0.259 nan 4.420 nan 0.000 0.284 159 P C -1.564 175.472 177.300 -0.439 0.000 1.253 159 P CA -0.101 62.745 63.100 -0.425 0.000 0.800 159 P CB 1.219 32.681 31.700 -0.396 0.000 0.961 160 W N 1.604 122.779 121.300 -0.207 0.000 2.950 160 W HA 0.417 5.077 4.660 -0.000 0.000 0.340 160 W C 1.402 177.762 176.519 -0.264 0.000 1.139 160 W CA -0.553 56.678 57.345 -0.190 0.000 1.188 160 W CB 2.133 31.515 29.460 -0.130 0.000 1.426 160 W HN 0.277 nan 8.180 nan 0.000 0.531 161 K N 1.444 121.791 120.400 -0.088 0.000 2.166 161 K HA 0.445 4.765 4.320 -0.000 0.000 0.201 161 K C 0.258 176.578 176.600 -0.467 0.000 1.052 161 K CA 0.740 56.741 56.287 -0.477 0.000 0.969 161 K CB 0.427 32.196 32.500 -1.218 0.000 0.761 161 K HN 0.349 nan 8.250 nan 0.000 0.459 162 A N 0.192 122.812 122.820 -0.333 0.000 2.594 162 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 162 A C -0.942 176.437 177.584 -0.341 0.000 1.056 162 A CA -0.539 51.333 52.037 -0.275 0.000 0.693 162 A CB 1.810 20.614 19.000 -0.326 0.000 1.278 162 A HN -0.047 nan 8.150 nan 0.000 0.408 163 T N -0.882 113.431 114.554 -0.403 0.000 2.686 163 T HA 0.805 5.155 4.350 -0.000 0.000 0.308 163 T C -1.607 172.851 174.700 -0.404 0.000 1.667 163 T CA 0.487 62.200 62.100 -0.645 0.000 0.987 163 T CB 1.213 69.180 68.868 -1.502 0.000 1.652 163 T HN 2.508 nan 8.240 nan 0.000 0.496 164 A N 1.453 124.043 122.820 -0.383 0.000 2.539 164 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 164 A C -1.069 176.396 177.584 -0.198 0.000 1.073 164 A CA -0.786 51.118 52.037 -0.221 0.000 0.700 164 A CB 1.041 19.956 19.000 -0.142 0.000 1.296 164 A HN 1.185 nan 8.150 nan 0.000 0.405 165 I N -1.430 119.064 120.570 -0.128 0.000 2.934 165 I HA 0.953 5.123 4.170 -0.000 0.000 0.306 165 I C 0.405 176.481 176.117 -0.067 0.000 1.110 165 I CA -0.377 60.876 61.300 -0.079 0.000 1.019 165 I CB 2.027 40.005 38.000 -0.036 0.000 1.227 165 I HN 1.930 nan 8.210 nan 0.000 0.434 166 G N 2.521 111.297 108.800 -0.039 0.000 2.548 166 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.208 166 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.208 166 G C 0.192 175.071 174.900 -0.034 0.000 1.308 166 G CA 0.178 45.255 45.100 -0.039 0.000 0.924 166 G HN 1.070 nan 8.290 nan 0.000 0.540 167 K N -0.412 119.967 120.400 -0.035 0.000 1.987 167 K HA -0.210 4.110 4.320 -0.000 0.000 0.232 167 K C 2.048 178.629 176.600 -0.032 0.000 1.034 167 K CA 2.649 58.919 56.287 -0.030 0.000 1.013 167 K CB -0.825 31.654 32.500 -0.035 0.000 0.736 167 K HN 1.192 nan 8.250 nan 0.000 0.446 168 G N -0.434 108.341 108.800 -0.041 0.000 4.084 168 G HA2 0.121 4.081 3.960 -0.000 0.000 0.293 168 G HA3 0.121 4.081 3.960 -0.000 0.000 0.293 168 G C 0.779 175.652 174.900 -0.045 0.000 1.303 168 G CA 0.257 45.332 45.100 -0.042 0.000 1.289 168 G HN 0.411 nan 8.290 nan 0.000 0.609 169 S N -0.482 115.189 115.700 -0.048 0.000 2.368 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 169 S C 2.285 176.850 174.600 -0.059 0.000 1.029 169 S CA 1.294 59.456 58.200 -0.064 0.000 0.988 169 S CB -0.357 62.801 63.200 -0.070 0.000 0.838 169 S HN 0.120 nan 8.310 nan 0.000 0.462 170 V N 2.983 122.873 119.914 -0.040 0.000 2.287 170 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 170 V C 3.180 179.262 176.094 -0.020 0.000 1.053 170 V CA 1.863 64.145 62.300 -0.030 0.000 1.027 170 V CB -1.705 30.107 31.823 -0.018 0.000 0.646 170 V HN 0.678 nan 8.190 nan 0.000 0.447 171 A N 0.018 122.827 122.820 -0.018 0.000 1.873 171 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 171 A C 2.435 180.033 177.584 0.023 0.000 1.186 171 A CA 2.042 54.075 52.037 -0.006 0.000 0.616 171 A CB -0.866 18.116 19.000 -0.030 0.000 0.823 171 A HN 0.589 nan 8.150 nan 0.000 0.442 172 A N -0.183 122.640 122.820 0.006 0.000 1.902 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 172 A C 2.131 179.740 177.584 0.041 0.000 1.181 172 A CA 1.782 53.844 52.037 0.042 0.000 0.623 172 A CB -0.414 18.582 19.000 -0.007 0.000 0.818 172 A HN 0.515 nan 8.150 nan 0.000 0.443 173 K N -0.965 119.416 120.400 -0.032 0.000 2.026 173 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 173 K C 2.139 178.728 176.600 -0.019 0.000 1.048 173 K CA 1.732 57.972 56.287 -0.078 0.000 0.929 173 K CB -0.556 31.867 32.500 -0.128 0.000 0.713 173 K HN 0.468 nan 8.250 nan 0.000 0.439 174 T N 1.348 115.914 114.554 0.019 0.000 2.720 174 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 174 T C 1.477 176.234 174.700 0.096 0.000 1.037 174 T CA 1.339 63.468 62.100 0.047 0.000 1.144 174 T CB -0.340 68.560 68.868 0.053 0.000 0.864 174 T HN 0.177 nan 8.240 nan 0.000 0.444 175 F N 1.440 121.373 119.950 -0.028 0.000 2.234 175 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 175 F C 1.830 177.631 175.800 0.002 0.000 1.087 175 F CA 0.735 58.724 58.000 -0.019 0.000 1.340 175 F CB -0.506 38.473 39.000 -0.036 0.000 1.031 175 F HN 0.085 nan 8.300 nan 0.000 0.500 176 L N -0.162 120.981 121.223 -0.133 0.000 2.056 176 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 176 L C 2.295 179.106 176.870 -0.098 0.000 1.078 176 L CA 1.416 56.144 54.840 -0.187 0.000 0.749 176 L CB -0.750 41.251 42.059 -0.097 0.000 0.901 176 L HN 0.096 nan 8.230 nan 0.000 0.433 177 E N 0.204 120.375 120.200 -0.048 0.000 2.209 177 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 177 E C 2.073 178.682 176.600 0.014 0.000 0.993 177 E CA 1.039 57.447 56.400 0.014 0.000 0.819 177 E CB 0.038 29.747 29.700 0.015 0.000 0.745 177 E HN 0.449 nan 8.360 nan 0.000 0.477 178 K N 0.133 120.495 120.400 -0.064 0.000 2.076 178 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 178 K C 1.980 178.516 176.600 -0.106 0.000 1.051 178 K CA 0.658 56.903 56.287 -0.070 0.000 0.949 178 K CB 0.221 32.679 32.500 -0.069 0.000 0.726 178 K HN -0.042 nan 8.250 nan 0.000 0.443 179 R N -0.622 119.745 120.500 -0.221 0.000 2.254 179 R HA 0.021 4.361 4.340 -0.000 0.000 0.195 179 R C 0.368 176.626 176.300 -0.070 0.000 0.957 179 R CA 0.096 56.083 56.100 -0.189 0.000 1.024 179 R CB -0.285 29.800 30.300 -0.359 0.000 0.952 179 R HN 0.161 nan 8.270 nan 0.000 0.484 180 W N 3.697 124.909 121.300 -0.146 0.000 2.261 180 W HA 0.124 4.784 4.660 -0.000 0.000 0.323 180 W C -0.134 176.353 176.519 -0.054 0.000 1.243 180 W CA 0.115 57.407 57.345 -0.088 0.000 1.210 180 W CB 0.580 29.998 29.460 -0.069 0.000 1.149 180 W HN 0.159 nan 8.180 nan 0.000 0.562 181 N N 1.688 119.699 118.700 -1.147 0.000 2.591 181 N HA 0.173 4.913 4.740 -0.000 0.000 0.263 181 N C -0.616 173.932 175.510 -1.604 0.000 1.308 181 N CA -0.725 51.716 53.050 -1.014 0.000 0.837 181 N CB 1.187 39.393 38.487 -0.468 0.000 1.548 181 N HN 0.325 nan 8.380 nan 0.000 0.493 182 D N -0.860 118.951 120.400 -0.981 0.000 2.332 182 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 182 D C -0.140 175.965 176.300 -0.325 0.000 1.136 182 D CA 0.479 54.135 54.000 -0.574 0.000 0.884 182 D CB -0.129 40.593 40.800 -0.130 0.000 0.906 182 D HN 0.778 nan 8.370 nan 0.000 0.520 183 E N -0.389 119.590 120.200 -0.369 0.000 2.601 183 E HA 0.189 4.539 4.350 -0.000 0.000 0.219 183 E C 0.244 176.718 176.600 -0.209 0.000 0.964 183 E CA -0.390 55.880 56.400 -0.217 0.000 1.050 183 E CB 0.797 30.396 29.700 -0.167 0.000 1.068 183 E HN 0.249 nan 8.360 nan 0.000 0.496 184 L N 2.331 123.378 121.223 -0.293 0.000 2.525 184 L HA 0.007 4.347 4.340 -0.000 0.000 0.278 184 L C 0.890 177.678 176.870 -0.135 0.000 1.218 184 L CA 0.583 55.293 54.840 -0.217 0.000 0.878 184 L CB 0.162 42.064 42.059 -0.261 0.000 1.127 184 L HN 0.126 nan 8.230 nan 0.000 0.492 185 E N 1.918 122.056 120.200 -0.103 0.000 2.280 185 E HA 0.051 4.401 4.350 -0.000 0.000 0.264 185 E C 0.604 177.155 176.600 -0.081 0.000 1.064 185 E CA -0.657 55.692 56.400 -0.086 0.000 0.900 185 E CB 1.525 31.183 29.700 -0.070 0.000 1.123 185 E HN 0.457 nan 8.360 nan 0.000 0.418 186 L N 2.733 123.899 121.223 -0.094 0.000 2.013 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 186 L C 1.922 178.762 176.870 -0.050 0.000 1.073 186 L CA 1.953 56.737 54.840 -0.093 0.000 0.753 186 L CB -0.509 41.480 42.059 -0.116 0.000 0.890 186 L HN 0.546 nan 8.230 nan 0.000 0.432 187 E N -0.153 120.023 120.200 -0.041 0.000 2.118 187 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 187 E C 1.894 178.501 176.600 0.013 0.000 0.992 187 E CA 1.393 57.782 56.400 -0.017 0.000 0.804 187 E CB -0.351 29.332 29.700 -0.029 0.000 0.741 187 E HN 0.614 nan 8.360 nan 0.000 0.458 188 D N 0.479 120.875 120.400 -0.007 0.000 2.117 188 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 188 D C 1.850 178.188 176.300 0.063 0.000 0.987 188 D CA 1.460 55.471 54.000 0.018 0.000 0.829 188 D CB -0.290 40.488 40.800 -0.037 0.000 0.961 188 D HN 0.163 nan 8.370 nan 0.000 0.460 189 A N 0.720 123.555 122.820 0.026 0.000 1.930 189 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 189 A C 2.373 179.989 177.584 0.054 0.000 1.175 189 A CA 0.744 52.808 52.037 0.045 0.000 0.627 189 A CB -0.670 18.351 19.000 0.035 0.000 0.815 189 A HN 0.179 nan 8.150 nan 0.000 0.443 190 I N -1.244 119.353 120.570 0.045 0.000 2.226 190 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 190 I C 2.533 178.700 176.117 0.084 0.000 1.100 190 I CA 1.942 63.269 61.300 0.045 0.000 1.374 190 I CB -0.503 37.514 38.000 0.028 0.000 1.057 190 I HN 0.573 nan 8.210 nan 0.000 0.413 191 H N 1.296 120.379 119.070 0.021 0.000 2.293 191 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 191 H C 2.099 177.473 175.328 0.076 0.000 1.082 191 H CA 1.986 58.060 56.048 0.043 0.000 1.308 191 H CB -0.170 29.607 29.762 0.025 0.000 1.375 191 H HN 0.198 nan 8.280 nan 0.000 0.495 192 I N 0.355 120.941 120.570 0.027 0.000 2.361 192 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 192 I C 2.700 178.842 176.117 0.041 0.000 1.133 192 I CA 1.006 62.304 61.300 -0.004 0.000 1.413 192 I CB -0.418 37.587 38.000 0.009 0.000 1.073 192 I HN 0.450 nan 8.210 nan 0.000 0.424 193 A N 0.810 123.657 122.820 0.044 0.000 1.877 193 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 193 A C 2.298 179.933 177.584 0.086 0.000 1.186 193 A CA 1.421 53.494 52.037 0.060 0.000 0.620 193 A CB -0.831 18.195 19.000 0.042 0.000 0.822 193 A HN 0.374 nan 8.150 nan 0.000 0.443 194 L N -0.660 120.605 121.223 0.071 0.000 2.046 194 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 194 L C 2.594 179.556 176.870 0.154 0.000 1.077 194 L CA 1.030 55.969 54.840 0.164 0.000 0.747 194 L CB -0.560 41.570 42.059 0.118 0.000 0.896 194 L HN 0.379 nan 8.230 nan 0.000 0.432 195 L N -0.798 120.430 121.223 0.009 0.000 2.017 195 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 195 L C 2.640 179.488 176.870 -0.037 0.000 1.073 195 L CA 1.655 56.477 54.840 -0.029 0.000 0.745 195 L CB -0.924 41.170 42.059 0.058 0.000 0.894 195 L HN 0.287 nan 8.230 nan 0.000 0.432 196 T N 0.053 114.713 114.554 0.176 0.000 2.746 196 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 196 T C 1.817 176.511 174.700 -0.009 0.000 1.039 196 T CA 1.129 63.325 62.100 0.161 0.000 1.142 196 T CB -0.244 68.789 68.868 0.275 0.000 0.866 196 T HN 0.079 nan 8.240 nan 0.000 0.444 197 L N 1.156 122.404 121.223 0.043 0.000 2.201 197 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 197 L C 2.319 179.113 176.870 -0.127 0.000 1.105 197 L CA 1.547 56.428 54.840 0.068 0.000 0.775 197 L CB -0.467 41.745 42.059 0.255 0.000 0.913 197 L HN 0.099 nan 8.230 nan 0.000 0.440 198 K N -0.704 119.411 120.400 -0.475 0.000 2.097 198 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 198 K C 1.706 177.980 176.600 -0.544 0.000 1.049 198 K CA 1.235 56.890 56.287 -1.054 0.000 0.933 198 K CB 0.076 31.964 32.500 -1.021 0.000 0.717 198 K HN 0.260 nan 8.250 nan 0.000 0.442 199 E N 0.783 120.755 120.200 -0.380 0.000 2.265 199 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 199 E C 0.660 177.139 176.600 -0.201 0.000 0.996 199 E CA 0.454 56.680 56.400 -0.290 0.000 0.832 199 E CB 0.045 29.561 29.700 -0.306 0.000 0.756 199 E HN 0.173 nan 8.360 nan 0.000 0.491 203 E N 2.376 122.560 120.200 -0.027 0.000 2.030 203 E HA 0.206 4.556 4.350 -0.000 0.000 0.189 203 E C 1.585 178.178 176.600 -0.013 0.000 0.974 203 E CA 1.433 57.815 56.400 -0.030 0.000 0.807 203 E CB -0.070 29.618 29.700 -0.021 0.000 0.771 203 E HN 0.855 nan 8.360 nan 0.000 0.451 204 G N 0.719 109.526 108.800 0.012 0.000 3.086 204 G HA2 0.044 4.004 3.960 -0.000 0.000 0.159 204 G HA3 0.044 4.004 3.960 -0.000 0.000 0.159 204 G C -0.107 174.826 174.900 0.056 0.000 1.654 204 G CA -0.497 44.618 45.100 0.024 0.000 1.078 204 G HN -0.039 nan 8.290 nan 0.000 0.558 205 E N -0.178 120.059 120.200 0.061 0.000 2.442 205 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 205 E C -1.453 175.246 176.600 0.165 0.000 1.004 205 E CA 0.185 56.636 56.400 0.085 0.000 0.928 205 E CB 1.193 30.920 29.700 0.045 0.000 0.937 205 E HN 0.165 nan 8.360 nan 0.000 0.446 206 F N 4.488 124.426 119.950 -0.021 0.000 2.676 206 F HA 0.223 4.750 4.527 -0.000 0.000 0.371 206 F C -0.713 175.076 175.800 -0.018 0.000 1.141 206 F CA -0.677 57.309 58.000 -0.024 0.000 1.133 206 F CB 0.279 39.260 39.000 -0.031 0.000 1.376 206 F HN 0.425 nan 8.300 nan 0.000 0.491 207 N N 0.836 119.375 118.700 -0.268 0.000 2.934 207 N HA 0.388 5.128 4.740 -0.000 0.000 0.253 207 N C 0.649 176.011 175.510 -0.246 0.000 1.466 207 N CA -0.610 52.301 53.050 -0.233 0.000 0.858 207 N CB 0.630 39.065 38.487 -0.087 0.000 1.459 207 N HN 0.236 nan 8.380 nan 0.000 0.532 208 G N -1.285 107.411 108.800 -0.174 0.000 2.564 208 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 208 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 208 G C -0.163 174.676 174.900 -0.102 0.000 1.120 208 G CA 0.783 45.800 45.100 -0.138 0.000 0.752 208 G HN 0.688 nan 8.290 nan 0.000 0.558 209 D N 0.393 120.739 120.400 -0.089 0.000 2.587 209 D HA 0.194 4.834 4.640 -0.000 0.000 0.233 209 D C 0.603 176.870 176.300 -0.054 0.000 1.213 209 D CA -0.627 53.340 54.000 -0.056 0.000 0.827 209 D CB 0.422 41.201 40.800 -0.036 0.000 1.006 209 D HN 0.068 nan 8.370 nan 0.000 0.490 210 I N 1.619 122.100 120.570 -0.148 0.000 2.833 210 I HA -0.330 3.840 4.170 -0.000 0.000 0.180 210 I C 0.765 176.822 176.117 -0.101 0.000 0.902 210 I CA 1.023 62.228 61.300 -0.157 0.000 2.668 210 I CB 0.082 37.887 38.000 -0.325 0.000 0.654 210 I HN 0.101 nan 8.210 nan 0.000 0.357 211 E N 6.381 126.543 120.200 -0.064 0.000 2.165 211 E HA 0.735 5.085 4.350 -0.000 0.000 0.266 211 E C -1.360 175.220 176.600 -0.033 0.000 0.889 211 E CA -0.820 55.560 56.400 -0.034 0.000 0.756 211 E CB 1.190 30.888 29.700 -0.003 0.000 1.131 211 E HN 0.560 nan 8.360 nan 0.000 0.411 212 L N 3.574 124.773 121.223 -0.040 0.000 2.455 212 L HA 0.872 5.212 4.340 -0.000 0.000 0.264 212 L C -1.730 175.096 176.870 -0.073 0.000 0.968 212 L CA -0.420 54.393 54.840 -0.046 0.000 0.827 212 L CB 1.741 43.767 42.059 -0.054 0.000 1.317 212 L HN 0.711 nan 8.230 nan 0.000 0.407 213 A N 5.011 127.774 122.820 -0.096 0.000 2.527 213 A HA 0.890 5.210 4.320 -0.000 0.000 0.293 213 A C -1.326 176.130 177.584 -0.214 0.000 1.117 213 A CA -0.584 51.313 52.037 -0.232 0.000 0.723 213 A CB 1.951 20.728 19.000 -0.372 0.000 1.313 213 A HN 0.709 nan 8.150 nan 0.000 0.411 214 I N -1.465 118.925 120.570 -0.299 0.000 3.174 214 I HA 0.663 4.833 4.170 -0.000 0.000 0.313 214 I C -1.676 174.347 176.117 -0.157 0.000 1.155 214 I CA -1.111 60.086 61.300 -0.171 0.000 0.977 214 I CB 1.868 39.797 38.000 -0.119 0.000 1.248 214 I HN 0.412 nan 8.210 nan 0.000 0.453 215 I N 2.951 123.522 120.570 0.002 0.000 2.420 215 I HA 0.655 4.825 4.170 -0.000 0.000 0.282 215 I C 0.461 176.693 176.117 0.192 0.000 1.019 215 I CA 0.004 61.400 61.300 0.159 0.000 1.130 215 I CB 0.484 38.681 38.000 0.328 0.000 1.262 215 I HN 0.989 nan 8.210 nan 0.000 0.454 216 G N 5.585 114.479 108.800 0.156 0.000 3.366 216 G HA2 0.288 4.248 3.960 -0.000 0.000 0.179 216 G HA3 0.288 4.248 3.960 -0.000 0.000 0.179 216 G C -0.687 174.303 174.900 0.150 0.000 1.143 216 G CA -0.187 44.994 45.100 0.135 0.000 0.810 216 G HN 0.364 nan 8.290 nan 0.000 0.697 217 D N 0.811 121.250 120.400 0.064 0.000 2.357 217 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 217 D C 1.081 177.387 176.300 0.009 0.000 1.153 217 D CA 1.377 55.394 54.000 0.028 0.000 0.918 217 D CB 0.601 41.411 40.800 0.016 0.000 1.181 217 D HN 0.955 nan 8.370 nan 0.000 0.435 218 G N 1.355 110.178 108.800 0.039 0.000 2.953 218 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.421 218 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.421 218 G C -2.483 172.440 174.900 0.039 0.000 1.531 218 G CA -0.871 44.253 45.100 0.039 0.000 0.971 218 G HN 0.466 nan 8.290 nan 0.000 0.558 219 P HA 0.272 nan 4.420 nan 0.000 0.274 219 P C 0.352 177.694 177.300 0.069 0.000 1.231 219 P CA -0.274 62.858 63.100 0.053 0.000 0.790 219 P CB 1.024 32.767 31.700 0.072 0.000 0.951 220 R N 0.568 121.121 120.500 0.087 0.000 2.290 220 R HA 0.184 4.524 4.340 -0.000 0.000 0.197 220 R C 0.633 177.014 176.300 0.135 0.000 0.913 220 R CA -0.072 56.079 56.100 0.086 0.000 1.040 220 R CB -0.067 30.267 30.300 0.056 0.000 0.992 220 R HN 0.442 nan 8.270 nan 0.000 0.500 221 F N 1.971 121.936 119.950 0.026 0.000 2.438 221 F HA 0.286 4.812 4.527 -0.000 0.000 0.356 221 F C -0.052 175.761 175.800 0.023 0.000 1.099 221 F CA -0.223 57.796 58.000 0.033 0.000 1.185 221 F CB 0.527 39.537 39.000 0.017 0.000 1.115 221 F HN -0.284 nan 8.300 nan 0.000 0.526 222 R N 6.097 126.238 120.500 -0.598 0.000 2.522 222 R HA 0.244 4.584 4.340 -0.000 0.000 0.283 222 R C -1.502 174.481 176.300 -0.528 0.000 1.074 222 R CA -0.929 54.952 56.100 -0.364 0.000 0.925 222 R CB 1.513 31.728 30.300 -0.141 0.000 1.205 222 R HN 0.744 nan 8.270 nan 0.000 0.436 223 K N 5.046 125.265 120.400 -0.303 0.000 2.234 223 K HA 0.291 4.611 4.320 -0.000 0.000 0.282 223 K C -0.271 176.266 176.600 -0.104 0.000 1.039 223 K CA -0.417 55.759 56.287 -0.184 0.000 0.928 223 K CB 0.732 33.241 32.500 0.015 0.000 1.039 223 K HN 0.504 nan 8.250 nan 0.000 0.470 224 L N 3.323 124.486 121.223 -0.100 0.000 2.439 224 L HA 0.125 4.465 4.340 -0.000 0.000 0.269 224 L C 1.018 177.862 176.870 -0.044 0.000 1.179 224 L CA -0.356 54.442 54.840 -0.069 0.000 0.828 224 L CB 0.874 42.892 42.059 -0.069 0.000 1.106 224 L HN 0.800 nan 8.230 nan 0.000 0.467 225 T N -1.830 112.704 114.554 -0.035 0.000 2.882 225 T HA 0.060 4.410 4.350 -0.000 0.000 0.287 225 T C 1.157 175.837 174.700 -0.034 0.000 1.014 225 T CA -0.272 61.813 62.100 -0.025 0.000 1.049 225 T CB 1.630 70.488 68.868 -0.017 0.000 1.001 225 T HN 0.607 nan 8.240 nan 0.000 0.525 226 S N 0.220 115.901 115.700 -0.032 0.000 2.374 226 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 226 S C 2.046 176.621 174.600 -0.042 0.000 1.037 226 S CA 1.944 60.118 58.200 -0.043 0.000 1.024 226 S CB -0.738 62.441 63.200 -0.034 0.000 0.861 226 S HN 0.840 nan 8.310 nan 0.000 0.456 227 Q N 1.125 120.907 119.800 -0.030 0.000 2.050 227 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 227 Q C 1.875 177.858 176.000 -0.028 0.000 0.980 227 Q CA 2.177 57.964 55.803 -0.025 0.000 0.840 227 Q CB -0.537 28.191 28.738 -0.017 0.000 0.898 227 Q HN 0.710 nan 8.270 nan 0.000 0.424 228 E N -0.304 119.879 120.200 -0.029 0.000 2.160 228 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 228 E C 1.949 178.528 176.600 -0.035 0.000 0.991 228 E CA 1.182 57.565 56.400 -0.029 0.000 0.810 228 E CB -0.141 29.540 29.700 -0.032 0.000 0.742 228 E HN 0.465 nan 8.360 nan 0.000 0.466 229 I N 1.366 121.906 120.570 -0.050 0.000 2.233 229 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 229 I C 1.980 178.060 176.117 -0.062 0.000 1.093 229 I CA 0.696 61.955 61.300 -0.068 0.000 1.380 229 I CB -0.445 37.491 38.000 -0.107 0.000 1.067 229 I HN 0.096 nan 8.210 nan 0.000 0.413 230 N N 1.292 119.958 118.700 -0.057 0.000 2.104 230 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 230 N C 1.372 176.873 175.510 -0.015 0.000 1.024 230 N CA 1.483 54.508 53.050 -0.041 0.000 0.853 230 N CB -0.499 37.967 38.487 -0.035 0.000 1.008 230 N HN 0.352 nan 8.380 nan 0.000 0.424 231 D N 0.775 121.167 120.400 -0.013 0.000 2.158 231 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 231 D C 1.772 178.078 176.300 0.010 0.000 0.995 231 D CA 0.936 54.934 54.000 -0.003 0.000 0.846 231 D CB -0.142 40.654 40.800 -0.007 0.000 0.941 231 D HN 0.364 nan 8.370 nan 0.000 0.456 232 R N -0.123 120.385 120.500 0.013 0.000 2.240 232 R HA 0.159 4.499 4.340 -0.000 0.000 0.203 232 R C 2.305 178.650 176.300 0.075 0.000 1.011 232 R CA 0.015 56.142 56.100 0.044 0.000 1.007 232 R CB 0.101 30.428 30.300 0.044 0.000 0.911 232 R HN 0.207 nan 8.270 nan 0.000 0.468 233 L N 0.439 121.690 121.223 0.047 0.000 2.240 233 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 233 L C 1.669 178.587 176.870 0.079 0.000 1.106 233 L CA 1.100 55.984 54.840 0.073 0.000 0.793 233 L CB -0.090 41.990 42.059 0.035 0.000 0.927 233 L HN 0.190 nan 8.230 nan 0.000 0.446 234 E N 0.302 120.534 120.200 0.053 0.000 2.274 234 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 234 E C 1.593 178.224 176.600 0.052 0.000 0.996 234 E CA 0.839 57.265 56.400 0.044 0.000 0.840 234 E CB 0.036 29.752 29.700 0.026 0.000 0.772 234 E HN 0.408 nan 8.360 nan 0.000 0.491 235 A N 1.194 124.053 122.820 0.065 0.000 2.462 235 A HA 0.117 4.437 4.320 -0.000 0.000 0.261 235 A C 0.624 178.295 177.584 0.146 0.000 1.323 235 A CA -0.303 51.773 52.037 0.064 0.000 0.913 235 A CB 0.027 19.044 19.000 0.027 0.000 1.028 235 A HN 0.097 nan 8.150 nan 0.000 0.511 236 L N 0.000 121.322 121.223 0.165 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.971 54.840 0.219 0.000 0.813 236 L CB 0.000 42.142 42.059 0.139 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502