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 3d29_1_A 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 2.951 117.517 114.554 0.021 0.000 0.659 5 T HA -0.143 4.208 4.350 0.000 0.000 0.761 5 T C -0.752 173.969 174.700 0.036 0.000 0.991 5 T CA 1.152 63.265 62.100 0.021 0.000 4.013 5 T CB -0.986 67.888 68.868 0.010 0.000 2.266 5 T HN 0.681 nan 8.240 nan 0.000 0.391 6 D N 2.835 123.268 120.400 0.055 0.000 2.554 6 D HA -0.052 4.588 4.640 0.000 0.000 0.251 6 D C 1.251 177.594 176.300 0.072 0.000 1.213 6 D CA 0.305 54.367 54.000 0.103 0.000 0.900 6 D CB 0.451 41.306 40.800 0.092 0.000 1.135 6 D HN 0.513 nan 8.370 nan 0.000 0.522 7 R N 3.567 124.089 120.500 0.036 0.000 2.466 7 R HA 0.028 4.368 4.340 0.000 0.000 0.279 7 R C -0.085 176.119 176.300 -0.160 0.000 0.976 7 R CA -0.232 55.819 56.100 -0.082 0.000 1.081 7 R CB 0.271 30.479 30.300 -0.154 0.000 1.215 7 R HN 0.439 nan 8.270 nan 0.000 0.546 8 Y N 1.942 122.237 120.300 -0.008 0.000 2.849 8 Y HA 0.102 4.653 4.550 0.000 0.000 0.356 8 Y C 0.476 176.370 175.900 -0.010 0.000 1.236 8 Y CA -0.630 57.464 58.100 -0.010 0.000 1.508 8 Y CB 0.345 38.797 38.460 -0.013 0.000 1.619 8 Y HN -0.017 nan 8.280 nan 0.000 0.513 9 S N 0.686 116.432 115.700 0.076 0.000 2.537 9 S HA 0.732 5.202 4.470 0.000 0.000 0.275 9 S C 0.189 174.816 174.600 0.045 0.000 1.272 9 S CA -0.297 57.934 58.200 0.052 0.000 1.050 9 S CB 1.884 65.097 63.200 0.022 0.000 0.961 9 S HN 0.377 nan 8.310 nan 0.000 0.496 10 I N 0.084 120.464 120.570 -0.316 0.000 1.259 10 I HA 0.023 4.193 4.170 0.000 0.000 0.290 10 I C -0.494 175.258 176.117 -0.608 0.000 0.671 10 I CA 0.047 61.015 61.300 -0.553 0.000 3.125 10 I CB -1.284 36.169 38.000 -0.912 0.000 1.739 10 I HN 0.699 nan 8.210 nan 0.000 0.524 11 S N 1.009 116.728 115.700 0.031 0.000 2.543 11 S HA 0.697 5.167 4.470 0.000 0.000 0.271 11 S C 0.093 174.700 174.600 0.011 0.000 1.148 11 S CA -0.489 57.718 58.200 0.012 0.000 0.914 11 S CB 2.346 65.542 63.200 -0.007 0.000 1.096 11 S HN 0.353 nan 8.310 nan 0.000 0.471 12 L N 1.362 122.580 121.223 -0.008 0.000 2.585 12 L HA 0.185 4.525 4.340 0.000 0.000 0.226 12 L C 0.975 177.818 176.870 -0.045 0.000 1.113 12 L CA 0.480 55.313 54.840 -0.012 0.000 0.876 12 L CB 0.114 42.157 42.059 -0.027 0.000 1.072 12 L HN 0.587 nan 8.230 nan 0.000 0.468 13 T N -1.673 112.837 114.554 -0.074 0.000 2.121 13 T HA 0.393 4.743 4.350 0.000 0.000 0.197 13 T C 0.487 175.086 174.700 -0.169 0.000 0.822 13 T CA 0.464 62.485 62.100 -0.132 0.000 1.195 13 T CB 0.692 69.470 68.868 -0.150 0.000 3.009 13 T HN 0.371 nan 8.240 nan 0.000 0.449 14 S N 0.226 116.126 115.700 0.334 0.000 3.118 14 S HA -0.189 4.281 4.470 0.000 0.000 0.631 14 S C -0.815 173.889 174.600 0.174 0.000 2.944 14 S CA 0.125 58.441 58.200 0.193 0.000 3.398 14 S CB -1.585 61.757 63.200 0.237 0.000 0.312 14 S HN 0.555 nan 8.310 nan 0.000 1.625 15 F N 1.239 121.183 119.950 -0.009 0.000 2.596 15 F HA 0.645 5.172 4.527 0.000 0.000 0.311 15 F C 0.541 176.337 175.800 -0.006 0.000 1.116 15 F CA 0.082 58.076 58.000 -0.010 0.000 0.957 15 F CB 2.338 41.337 39.000 -0.003 0.000 1.250 15 F HN 0.985 nan 8.300 nan 0.000 0.444 16 S N 1.797 117.601 115.700 0.174 0.000 2.693 16 S HA 0.521 4.992 4.470 0.000 0.000 0.276 16 S C -2.187 172.481 174.600 0.113 0.000 1.192 16 S CA -1.247 57.017 58.200 0.106 0.000 0.994 16 S CB 1.763 65.003 63.200 0.067 0.000 1.012 16 S HN 0.372 nan 8.310 nan 0.000 0.550 17 P HA -0.106 nan 4.420 nan 0.000 0.217 17 P C 1.518 178.848 177.300 0.051 0.000 1.148 17 P CA 1.562 64.695 63.100 0.055 0.000 0.828 17 P CB -0.173 31.552 31.700 0.042 0.000 0.783 18 S N -2.509 113.226 115.700 0.059 0.000 2.515 18 S HA 0.146 4.616 4.470 0.000 0.000 0.231 18 S C 1.823 176.461 174.600 0.065 0.000 0.987 18 S CA 0.892 59.124 58.200 0.053 0.000 0.936 18 S CB -1.018 62.214 63.200 0.053 0.000 0.766 18 S HN 0.321 nan 8.310 nan 0.000 0.528 19 G N 1.654 110.515 108.800 0.101 0.000 2.729 19 G HA2 -0.385 3.575 3.960 0.000 0.000 0.216 19 G HA3 -0.385 3.575 3.960 0.000 0.000 0.216 19 G C 0.950 175.995 174.900 0.242 0.000 1.252 19 G CA 0.576 45.763 45.100 0.145 0.000 0.751 19 G HN 1.383 nan 8.290 nan 0.000 0.527 20 T N 0.904 115.411 114.554 -0.078 0.000 3.437 20 T HA -0.104 4.246 4.350 0.000 0.000 0.275 20 T C 1.511 176.159 174.700 -0.086 0.000 1.230 20 T CA 2.109 64.174 62.100 -0.058 0.000 2.162 20 T CB -0.971 67.879 68.868 -0.030 0.000 0.785 20 T HN 1.019 nan 8.240 nan 0.000 0.555 21 K N 0.179 120.606 120.400 0.046 0.000 3.074 21 K HA -0.372 3.948 4.320 0.000 0.000 0.194 21 K C 2.386 179.008 176.600 0.037 0.000 0.817 21 K CA 2.213 58.522 56.287 0.036 0.000 0.879 21 K CB -1.897 30.621 32.500 0.029 0.000 1.612 21 K HN 0.602 nan 8.250 nan 0.000 0.587 22 G N 0.965 109.556 108.800 -0.348 0.000 2.816 22 G HA2 -0.426 3.534 3.960 0.000 0.000 0.229 22 G HA3 -0.426 3.534 3.960 0.000 0.000 0.229 22 G C 1.272 175.537 174.900 -1.057 0.000 1.158 22 G CA 1.726 46.383 45.100 -0.738 0.000 0.761 22 G HN 0.349 nan 8.290 nan 0.000 0.636 23 Q N 0.151 119.602 119.800 -0.581 0.000 2.152 23 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 23 Q C 2.786 178.666 176.000 -0.201 0.000 0.985 23 Q CA 1.248 56.861 55.803 -0.317 0.000 0.863 23 Q CB -0.343 28.306 28.738 -0.149 0.000 0.904 23 Q HN 0.699 nan 8.270 nan 0.000 0.422 24 I N 0.642 121.096 120.570 -0.194 0.000 2.353 24 I HA -0.225 3.945 4.170 0.000 0.000 0.248 24 I C 1.595 177.687 176.117 -0.041 0.000 1.119 24 I CA 0.827 62.081 61.300 -0.077 0.000 1.417 24 I CB -0.232 37.731 38.000 -0.061 0.000 1.078 24 I HN 0.061 nan 8.210 nan 0.000 0.421 25 D N 0.510 120.838 120.400 -0.120 0.000 2.097 25 D HA -0.197 4.443 4.640 0.000 0.000 0.195 25 D C 2.127 178.521 176.300 0.156 0.000 0.989 25 D CA 1.547 55.545 54.000 -0.003 0.000 0.827 25 D CB -0.370 40.407 40.800 -0.037 0.000 0.966 25 D HN 0.274 nan 8.370 nan 0.000 0.456 26 Y N 1.253 121.568 120.300 0.026 0.000 2.224 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.289 26 Y C 2.524 178.444 175.900 0.034 0.000 1.146 26 Y CA 0.185 58.300 58.100 0.024 0.000 1.182 26 Y CB -1.336 37.132 38.460 0.014 0.000 0.983 26 Y HN -0.083 nan 8.280 nan 0.000 0.524 27 A N 0.278 123.208 122.820 0.184 0.000 1.877 27 A HA -0.154 4.166 4.320 0.000 0.000 0.216 27 A C 2.424 180.088 177.584 0.132 0.000 1.186 27 A CA 1.514 53.633 52.037 0.136 0.000 0.620 27 A CB -1.181 17.883 19.000 0.107 0.000 0.822 27 A HN 0.443 nan 8.150 nan 0.000 0.443 28 L N -0.670 120.628 121.223 0.125 0.000 2.079 28 L HA -0.195 4.145 4.340 0.000 0.000 0.210 28 L C 2.817 179.752 176.870 0.109 0.000 1.081 28 L CA 1.822 56.733 54.840 0.118 0.000 0.752 28 L CB -0.729 41.396 42.059 0.110 0.000 0.896 28 L HN 0.378 nan 8.230 nan 0.000 0.433 29 T N -0.379 114.248 114.554 0.122 0.000 2.746 29 T HA -0.199 4.151 4.350 0.000 0.000 0.267 29 T C 1.962 176.708 174.700 0.076 0.000 1.039 29 T CA 1.340 63.498 62.100 0.096 0.000 1.142 29 T CB -0.253 68.677 68.868 0.103 0.000 0.866 29 T HN 0.475 nan 8.240 nan 0.000 0.444 30 A N 0.904 123.777 122.820 0.089 0.000 1.933 30 A HA -0.054 4.267 4.320 0.000 0.000 0.218 30 A C 2.564 180.196 177.584 0.080 0.000 1.175 30 A CA 1.315 53.399 52.037 0.078 0.000 0.628 30 A CB -0.947 18.107 19.000 0.091 0.000 0.814 30 A HN 0.374 nan 8.150 nan 0.000 0.444 31 V N 0.329 120.298 119.914 0.092 0.000 2.343 31 V HA -0.239 3.881 4.120 0.000 0.000 0.247 31 V C 2.500 178.624 176.094 0.050 0.000 1.051 31 V CA 2.073 64.424 62.300 0.086 0.000 1.036 31 V CB -0.596 31.288 31.823 0.102 0.000 0.654 31 V HN 0.442 nan 8.190 nan 0.000 0.451 32 K N 0.072 120.500 120.400 0.048 0.000 2.103 32 K HA -0.184 4.137 4.320 0.000 0.000 0.207 32 K C 2.149 178.757 176.600 0.013 0.000 1.048 32 K CA 1.264 57.567 56.287 0.027 0.000 0.930 32 K CB -0.284 32.235 32.500 0.032 0.000 0.716 32 K HN 0.523 nan 8.250 nan 0.000 0.444 33 Q N -0.226 119.586 119.800 0.020 0.000 2.369 33 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 33 Q C 1.153 177.154 176.000 0.003 0.000 0.963 33 Q CA 0.395 56.205 55.803 0.011 0.000 0.894 33 Q CB -0.331 28.418 28.738 0.018 0.000 0.965 33 Q HN 0.185 nan 8.270 nan 0.000 0.475 34 G N 0.749 109.551 108.800 0.002 0.000 2.606 34 G HA2 0.299 4.260 3.960 0.000 0.000 0.252 34 G HA3 0.299 4.260 3.960 0.000 0.000 0.252 34 G C -0.088 174.773 174.900 -0.065 0.000 1.206 34 G CA -0.569 44.517 45.100 -0.024 0.000 0.861 34 G HN 0.024 nan 8.290 nan 0.000 0.561 35 V N 0.666 120.520 119.914 -0.100 0.000 2.763 35 V HA 0.049 4.169 4.120 0.000 0.000 0.306 35 V C 1.212 177.222 176.094 -0.140 0.000 1.059 35 V CA -0.023 62.212 62.300 -0.109 0.000 1.138 35 V CB 0.796 32.547 31.823 -0.119 0.000 0.940 35 V HN 0.801 nan 8.190 nan 0.000 0.489 36 T N 4.662 119.158 114.554 -0.096 0.000 2.946 36 T HA 0.305 4.655 4.350 0.000 0.000 0.311 36 T C 0.227 174.857 174.700 -0.116 0.000 1.063 36 T CA 0.125 62.170 62.100 -0.092 0.000 1.139 36 T CB 0.336 69.171 68.868 -0.056 0.000 0.994 36 T HN 1.038 nan 8.240 nan 0.000 0.547 37 S N 1.958 117.587 115.700 -0.118 0.000 2.541 37 S HA 0.797 5.267 4.470 0.000 0.000 0.271 37 S C -1.271 173.276 174.600 -0.087 0.000 1.133 37 S CA -1.174 56.956 58.200 -0.116 0.000 0.876 37 S CB 1.404 64.498 63.200 -0.176 0.000 1.105 37 S HN 0.665 nan 8.310 nan 0.000 0.470 38 L N -1.526 119.659 121.223 -0.063 0.000 2.491 38 L HA 1.089 5.429 4.340 0.000 0.000 0.254 38 L C -0.280 176.563 176.870 -0.045 0.000 1.048 38 L CA -0.744 54.054 54.840 -0.069 0.000 0.855 38 L CB 1.122 43.147 42.059 -0.055 0.000 1.466 38 L HN 1.082 nan 8.230 nan 0.000 0.409 39 G N 0.568 109.330 108.800 -0.063 0.000 2.701 39 G HA2 0.784 4.744 3.960 0.000 0.000 0.300 39 G HA3 0.784 4.744 3.960 0.000 0.000 0.300 39 G C -1.533 173.351 174.900 -0.027 0.000 1.410 39 G CA -0.567 44.519 45.100 -0.023 0.000 1.014 39 G HN 0.659 nan 8.290 nan 0.000 0.509 40 I N 1.107 121.687 120.570 0.016 0.000 2.534 40 I HA 0.374 4.544 4.170 0.000 0.000 0.288 40 I C -0.286 175.888 176.117 0.096 0.000 1.077 40 I CA -0.821 60.514 61.300 0.058 0.000 1.051 40 I CB 2.626 40.680 38.000 0.091 0.000 1.234 40 I HN 0.358 nan 8.210 nan 0.000 0.425 41 K N 5.324 125.818 120.400 0.155 0.000 2.211 41 K HA 0.797 5.118 4.320 0.000 0.000 0.275 41 K C -0.584 176.187 176.600 0.284 0.000 1.024 41 K CA -0.219 56.172 56.287 0.173 0.000 0.887 41 K CB 1.504 34.102 32.500 0.164 0.000 1.084 41 K HN 0.765 nan 8.250 nan 0.000 0.463 42 A N 1.945 124.805 122.820 0.067 0.000 2.352 42 A HA 0.300 4.620 4.320 0.000 0.000 0.299 42 A C 1.001 178.570 177.584 -0.024 0.000 1.160 42 A CA -0.187 51.851 52.037 0.002 0.000 0.933 42 A CB 0.549 19.492 19.000 -0.096 0.000 1.387 42 A HN 0.874 nan 8.150 nan 0.000 0.487 43 T N -1.658 112.872 114.554 -0.041 0.000 3.023 43 T HA -0.068 4.282 4.350 0.000 0.000 0.266 43 T C 0.554 175.272 174.700 0.029 0.000 1.093 43 T CA 1.279 63.392 62.100 0.022 0.000 1.129 43 T CB -0.353 68.517 68.868 0.004 0.000 0.899 43 T HN 0.757 nan 8.240 nan 0.000 0.491 44 N N 0.877 119.500 118.700 -0.129 0.000 2.497 44 N HA 0.450 5.191 4.740 0.000 0.000 0.284 44 N C 0.231 175.333 175.510 -0.680 0.000 1.459 44 N CA -0.070 52.890 53.050 -0.150 0.000 0.899 44 N CB 0.822 39.294 38.487 -0.025 0.000 1.316 44 N HN 0.614 nan 8.380 nan 0.000 0.500 45 G N -0.792 107.188 108.800 -1.368 0.000 2.337 45 G HA2 0.357 4.318 3.960 0.000 0.000 0.298 45 G HA3 0.357 4.318 3.960 0.000 0.000 0.298 45 G C -2.282 172.186 174.900 -0.721 0.000 1.335 45 G CA -0.491 43.794 45.100 -1.358 0.000 0.875 45 G HN 0.118 nan 8.290 nan 0.000 0.579 46 V N -0.874 118.829 119.914 -0.352 0.000 3.007 46 V HA 0.858 4.978 4.120 0.000 0.000 0.311 46 V C -0.636 175.426 176.094 -0.053 0.000 1.120 46 V CA -0.844 61.398 62.300 -0.095 0.000 0.980 46 V CB 1.711 33.569 31.823 0.059 0.000 1.033 46 V HN 1.553 nan 8.190 nan 0.000 0.429 47 V N 5.309 125.214 119.914 -0.015 0.000 2.709 47 V HA 0.763 4.883 4.120 0.000 0.000 0.308 47 V C -1.084 175.015 176.094 0.008 0.000 1.062 47 V CA -0.484 61.804 62.300 -0.019 0.000 0.901 47 V CB 1.798 33.607 31.823 -0.024 0.000 1.003 47 V HN 0.845 nan 8.190 nan 0.000 0.425 48 I N 4.478 125.053 120.570 0.009 0.000 2.582 48 I HA 1.036 5.206 4.170 0.000 0.000 0.292 48 I C -0.393 175.729 176.117 0.008 0.000 1.066 48 I CA -0.670 60.645 61.300 0.025 0.000 1.053 48 I CB 1.822 39.864 38.000 0.070 0.000 1.241 48 I HN 0.835 nan 8.210 nan 0.000 0.421 49 A N 3.468 126.286 122.820 -0.003 0.000 2.593 49 A HA 0.949 5.269 4.320 0.000 0.000 0.290 49 A C -0.692 176.874 177.584 -0.030 0.000 1.126 49 A CA -0.579 51.450 52.037 -0.013 0.000 0.695 49 A CB 2.189 21.183 19.000 -0.011 0.000 1.290 49 A HN 0.845 nan 8.150 nan 0.000 0.414 50 T N -0.768 113.762 114.554 -0.039 0.000 2.749 50 T HA 0.448 4.798 4.350 0.000 0.000 0.310 50 T C -1.764 172.909 174.700 -0.046 0.000 1.496 50 T CA -0.357 61.704 62.100 -0.064 0.000 1.006 50 T CB 1.467 70.256 68.868 -0.130 0.000 1.457 50 T HN 0.857 nan 8.240 nan 0.000 0.497 51 E N 1.412 121.586 120.200 -0.044 0.000 2.216 51 E HA 0.359 4.709 4.350 0.000 0.000 0.279 51 E C -0.738 175.840 176.600 -0.037 0.000 0.997 51 E CA -0.564 55.825 56.400 -0.019 0.000 0.817 51 E CB 0.760 30.470 29.700 0.016 0.000 1.096 51 E HN 0.366 nan 8.360 nan 0.000 0.393 52 K N 4.048 124.433 120.400 -0.025 0.000 2.184 52 K HA 0.067 4.387 4.320 0.000 0.000 0.259 52 K C -0.404 176.194 176.600 -0.003 0.000 1.119 52 K CA -0.329 55.950 56.287 -0.013 0.000 0.991 52 K CB 0.367 32.862 32.500 -0.009 0.000 1.522 52 K HN 0.164 nan 8.250 nan 0.000 0.405 53 K N 2.215 122.612 120.400 -0.005 0.000 2.081 53 K HA -0.004 4.316 4.320 0.000 0.000 0.230 53 K C -0.131 176.477 176.600 0.012 0.000 1.199 53 K CA 0.070 56.359 56.287 0.003 0.000 1.130 53 K CB -0.376 32.121 32.500 -0.005 0.000 1.386 53 K HN 0.215 nan 8.250 nan 0.000 0.280 54 S N 2.096 117.804 115.700 0.013 0.000 2.575 54 S HA -0.021 4.449 4.470 0.000 0.000 0.295 54 S C 0.248 174.858 174.600 0.016 0.000 1.267 54 S CA -0.093 58.116 58.200 0.016 0.000 1.074 54 S CB 0.242 63.450 63.200 0.013 0.000 0.829 54 S HN 0.569 nan 8.310 nan 0.000 0.497 55 S N 3.727 119.439 115.700 0.020 0.000 2.602 55 S HA 0.414 4.884 4.470 0.000 0.000 0.246 55 S C -0.311 174.299 174.600 0.015 0.000 1.009 55 S CA -0.210 58.001 58.200 0.018 0.000 1.052 55 S CB -0.329 62.885 63.200 0.023 0.000 0.778 55 S HN 0.743 nan 8.310 nan 0.000 0.455 56 S N 1.531 117.240 115.700 0.014 0.000 2.799 56 S HA 0.121 4.592 4.470 0.000 0.000 0.303 56 S C -2.688 171.919 174.600 0.011 0.000 0.835 56 S CA -0.747 57.459 58.200 0.011 0.000 0.783 56 S CB 0.741 63.948 63.200 0.012 0.000 0.985 56 S HN 0.052 nan 8.310 nan 0.000 0.507 57 P HA 0.075 nan 4.420 nan 0.000 0.230 57 P C 1.256 178.561 177.300 0.008 0.000 1.158 57 P CA 0.520 63.624 63.100 0.008 0.000 0.769 57 P CB 0.050 31.754 31.700 0.007 0.000 0.807 58 L N -1.121 120.107 121.223 0.009 0.000 2.418 58 L HA 0.162 4.502 4.340 0.000 0.000 0.218 58 L C 1.399 178.275 176.870 0.010 0.000 1.125 58 L CA -0.152 54.694 54.840 0.009 0.000 0.835 58 L CB -0.455 41.609 42.059 0.008 0.000 0.953 58 L HN -0.105 nan 8.230 nan 0.000 0.454 59 A N 0.747 123.574 122.820 0.012 0.000 2.354 59 A HA 0.487 4.807 4.320 0.000 0.000 0.269 59 A C 0.084 177.677 177.584 0.014 0.000 1.109 59 A CA -0.284 51.761 52.037 0.014 0.000 0.800 59 A CB 0.248 19.259 19.000 0.017 0.000 1.045 59 A HN 0.175 nan 8.150 nan 0.000 0.489 60 M N 3.571 123.180 119.600 0.015 0.000 2.206 60 M HA 0.116 4.596 4.480 0.000 0.000 0.353 60 M C 1.287 177.598 176.300 0.018 0.000 1.242 60 M CA -0.174 55.134 55.300 0.015 0.000 1.179 60 M CB 0.887 33.495 32.600 0.014 0.000 1.374 60 M HN 0.935 nan 8.290 nan 0.000 0.427 61 S N 1.230 116.940 115.700 0.017 0.000 2.462 61 S HA -0.190 4.280 4.470 0.000 0.000 0.243 61 S C 1.112 175.727 174.600 0.025 0.000 1.003 61 S CA 1.450 59.662 58.200 0.021 0.000 0.970 61 S CB -0.355 62.853 63.200 0.014 0.000 0.762 61 S HN 0.726 nan 8.310 nan 0.000 0.510 62 E N 1.941 122.154 120.200 0.021 0.000 2.208 62 E HA -0.039 4.311 4.350 0.000 0.000 0.193 62 E C 2.203 178.822 176.600 0.032 0.000 0.988 62 E CA 1.270 57.684 56.400 0.024 0.000 0.828 62 E CB -1.058 28.654 29.700 0.018 0.000 0.763 62 E HN 0.873 nan 8.360 nan 0.000 0.478 63 T N -1.191 113.380 114.554 0.030 0.000 3.098 63 T HA -0.025 4.325 4.350 0.000 0.000 0.266 63 T C 0.618 175.343 174.700 0.042 0.000 1.145 63 T CA 0.430 62.549 62.100 0.031 0.000 1.092 63 T CB -0.061 68.822 68.868 0.026 0.000 0.908 63 T HN 0.006 nan 8.240 nan 0.000 0.526 64 L N 0.807 122.060 121.223 0.051 0.000 2.385 64 L HA 0.571 4.911 4.340 0.000 0.000 0.273 64 L C -0.909 176.013 176.870 0.087 0.000 0.990 64 L CA -0.683 54.199 54.840 0.070 0.000 0.821 64 L CB 2.366 44.468 42.059 0.072 0.000 1.279 64 L HN -0.007 nan 8.230 nan 0.000 0.412 65 S N 2.256 118.026 115.700 0.117 0.000 2.596 65 S HA 0.346 4.816 4.470 0.000 0.000 0.318 65 S C 0.372 175.104 174.600 0.220 0.000 1.097 65 S CA -0.684 57.602 58.200 0.143 0.000 1.080 65 S CB 1.713 64.995 63.200 0.135 0.000 0.991 65 S HN 0.573 nan 8.310 nan 0.000 0.471 66 K N 1.300 121.814 120.400 0.190 0.000 2.361 66 K HA 0.142 4.462 4.320 0.000 0.000 0.196 66 K C -0.062 176.664 176.600 0.210 0.000 1.039 66 K CA 0.576 56.986 56.287 0.206 0.000 1.001 66 K CB 0.293 32.836 32.500 0.071 0.000 0.795 66 K HN 0.336 nan 8.250 nan 0.000 0.495 67 V N 2.038 122.082 119.914 0.217 0.000 2.328 67 V HA 0.185 4.305 4.120 0.000 0.000 0.278 67 V C -0.451 175.829 176.094 0.311 0.000 1.021 67 V CA -0.586 61.870 62.300 0.261 0.000 0.838 67 V CB 1.342 33.287 31.823 0.203 0.000 0.999 67 V HN 0.025 nan 8.190 nan 0.000 0.447 68 S N 5.067 120.955 115.700 0.313 0.000 2.503 68 S HA 0.651 5.121 4.470 0.000 0.000 0.301 68 S C -0.492 174.044 174.600 -0.107 0.000 1.087 68 S CA -0.568 57.709 58.200 0.128 0.000 1.042 68 S CB 2.020 65.266 63.200 0.078 0.000 1.043 68 S HN 0.703 nan 8.310 nan 0.000 0.489 69 L N 4.147 125.113 121.223 -0.428 0.000 2.290 69 L HA 0.390 4.730 4.340 0.000 0.000 0.284 69 L C 0.089 176.713 176.870 -0.410 0.000 1.078 69 L CA -0.354 53.956 54.840 -0.884 0.000 0.815 69 L CB 0.153 41.565 42.059 -1.079 0.000 1.162 69 L HN 0.763 nan 8.230 nan 0.000 0.435 70 L N 3.434 124.469 121.223 -0.314 0.000 2.269 70 L HA 0.196 4.536 4.340 0.000 0.000 0.200 70 L C 0.896 177.667 176.870 -0.164 0.000 1.069 70 L CA 0.676 55.412 54.840 -0.174 0.000 0.804 70 L CB -0.131 41.863 42.059 -0.108 0.000 0.987 70 L HN 0.762 nan 8.230 nan 0.000 0.468 71 T N -4.910 109.506 114.554 -0.230 0.000 2.865 71 T HA 0.355 4.705 4.350 0.000 0.000 0.294 71 T C -2.386 172.088 174.700 -0.376 0.000 1.119 71 T CA -1.733 60.150 62.100 -0.362 0.000 1.007 71 T CB 1.790 70.444 68.868 -0.356 0.000 1.225 71 T HN -0.240 nan 8.240 nan 0.000 0.515 72 P HA 0.061 nan 4.420 nan 0.000 0.229 72 P C 0.022 177.299 177.300 -0.038 0.000 1.150 72 P CA 0.969 63.934 63.100 -0.226 0.000 0.765 72 P CB 0.049 31.613 31.700 -0.228 0.000 0.783 73 D N -0.890 119.482 120.400 -0.047 0.000 2.540 73 D HA 0.283 4.923 4.640 0.000 0.000 0.229 73 D C 0.511 176.899 176.300 0.146 0.000 1.250 73 D CA 0.042 54.104 54.000 0.104 0.000 0.817 73 D CB 1.037 41.902 40.800 0.109 0.000 1.060 73 D HN 0.262 nan 8.370 nan 0.000 0.508 74 I N 0.435 121.054 120.570 0.082 0.000 2.569 74 I HA 0.519 4.689 4.170 0.000 0.000 0.290 74 I C 0.060 176.226 176.117 0.082 0.000 1.088 74 I CA -0.884 60.480 61.300 0.107 0.000 1.047 74 I CB 2.580 40.593 38.000 0.022 0.000 1.237 74 I HN -0.183 nan 8.210 nan 0.000 0.421 75 G N 3.556 112.505 108.800 0.248 0.000 2.569 75 G HA2 0.893 4.853 3.960 0.000 0.000 0.300 75 G HA3 0.893 4.853 3.960 0.000 0.000 0.300 75 G C -1.710 173.333 174.900 0.237 0.000 1.269 75 G CA -0.663 44.608 45.100 0.285 0.000 0.959 75 G HN 0.781 nan 8.290 nan 0.000 0.478 76 A N -0.703 122.262 122.820 0.242 0.000 2.498 76 A HA 0.895 5.215 4.320 0.000 0.000 0.298 76 A C -1.287 176.497 177.584 0.334 0.000 1.075 76 A CA -0.742 51.455 52.037 0.267 0.000 0.714 76 A CB 2.095 21.242 19.000 0.245 0.000 1.299 76 A HN 1.840 nan 8.150 nan 0.000 0.407 77 V N 0.985 121.063 119.914 0.274 0.000 3.206 77 V HA 0.900 5.020 4.120 0.000 0.000 0.305 77 V C -1.664 174.491 176.094 0.101 0.000 1.257 77 V CA -0.380 62.005 62.300 0.141 0.000 1.057 77 V CB 2.415 34.275 31.823 0.061 0.000 1.075 77 V HN 1.738 nan 8.190 nan 0.000 0.443 78 Y N 0.579 120.700 120.300 -0.298 0.000 2.900 78 Y HA 0.893 5.443 4.550 0.000 0.000 0.318 78 Y C -1.009 174.791 175.900 -0.166 0.000 1.457 78 Y CA -1.148 56.815 58.100 -0.230 0.000 1.082 78 Y CB 1.427 39.651 38.460 -0.392 0.000 1.419 78 Y HN 0.476 nan 8.280 nan 0.000 0.459 79 S N 0.201 115.735 115.700 -0.278 0.000 2.592 79 S HA 0.725 5.195 4.470 0.000 0.000 0.275 79 S C -0.267 174.378 174.600 0.074 0.000 1.169 79 S CA -0.153 57.873 58.200 -0.290 0.000 0.958 79 S CB 1.057 64.166 63.200 -0.152 0.000 1.095 79 S HN 1.789 nan 8.310 nan 0.000 0.471 80 G N 2.726 111.595 108.800 0.115 0.000 2.217 80 G HA2 0.019 3.980 3.960 0.000 0.000 0.173 80 G HA3 0.019 3.980 3.960 0.000 0.000 0.173 80 G C -1.316 173.768 174.900 0.307 0.000 1.324 80 G CA -0.932 44.297 45.100 0.215 0.000 1.225 80 G HN 0.601 nan 8.290 nan 0.000 0.494 81 M N 2.689 122.442 119.600 0.256 0.000 2.264 81 M HA 0.376 4.856 4.480 0.000 0.000 0.340 81 M C 1.739 178.127 176.300 0.147 0.000 1.420 81 M CA 0.529 55.944 55.300 0.193 0.000 1.254 81 M CB 0.957 33.637 32.600 0.133 0.000 1.575 81 M HN 0.823 nan 8.290 nan 0.000 0.452 82 G N 3.789 112.695 108.800 0.177 0.000 2.469 82 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 82 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 82 G C -1.044 173.847 174.900 -0.016 0.000 1.150 82 G CA 0.791 45.887 45.100 -0.006 0.000 0.763 82 G HN 0.512 nan 8.290 nan 0.000 0.561 83 P HA 0.001 nan 4.420 nan 0.000 0.217 83 P C 1.089 178.416 177.300 0.045 0.000 1.150 83 P CA 1.267 64.388 63.100 0.035 0.000 0.832 83 P CB 0.081 31.803 31.700 0.037 0.000 0.787 84 D N -1.922 118.529 120.400 0.085 0.000 2.097 84 D HA -0.189 4.451 4.640 0.000 0.000 0.195 84 D C 1.824 178.195 176.300 0.119 0.000 0.989 84 D CA 1.096 55.215 54.000 0.197 0.000 0.827 84 D CB -1.100 39.882 40.800 0.303 0.000 0.966 84 D HN 0.183 nan 8.370 nan 0.000 0.456 85 Y N 1.698 121.891 120.300 -0.179 0.000 2.128 85 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 85 Y C 2.409 178.168 175.900 -0.234 0.000 1.154 85 Y CA 1.903 59.799 58.100 -0.341 0.000 1.149 85 Y CB -0.161 37.748 38.460 -0.918 0.000 0.976 85 Y HN -0.186 nan 8.280 nan 0.000 0.505 86 R N 0.190 120.562 120.500 -0.214 0.000 2.094 86 R HA -0.187 4.154 4.340 0.000 0.000 0.239 86 R C 2.334 178.500 176.300 -0.224 0.000 1.137 86 R CA 2.706 58.665 56.100 -0.236 0.000 0.943 86 R CB -0.777 29.486 30.300 -0.062 0.000 0.850 86 R HN 0.470 nan 8.270 nan 0.000 0.433 87 V N -1.084 118.767 119.914 -0.105 0.000 2.515 87 V HA -0.133 3.987 4.120 0.000 0.000 0.250 87 V C 2.146 178.168 176.094 -0.120 0.000 1.058 87 V CA 1.519 63.783 62.300 -0.061 0.000 1.064 87 V CB -0.595 31.256 31.823 0.047 0.000 0.675 87 V HN 0.287 nan 8.190 nan 0.000 0.461 88 L N -0.163 120.938 121.223 -0.204 0.000 2.131 88 L HA -0.100 4.240 4.340 0.000 0.000 0.210 88 L C 2.645 179.318 176.870 -0.329 0.000 1.092 88 L CA 1.380 56.024 54.840 -0.326 0.000 0.759 88 L CB -0.377 41.422 42.059 -0.432 0.000 0.903 88 L HN 0.284 nan 8.230 nan 0.000 0.435 89 V N -0.585 119.072 119.914 -0.428 0.000 2.358 89 V HA -0.262 3.858 4.120 0.000 0.000 0.246 89 V C 2.067 178.023 176.094 -0.230 0.000 1.047 89 V CA 1.739 63.806 62.300 -0.388 0.000 1.035 89 V CB -0.477 31.039 31.823 -0.512 0.000 0.658 89 V HN 0.429 nan 8.190 nan 0.000 0.452 90 D N 0.286 120.571 120.400 -0.191 0.000 2.117 90 D HA -0.166 4.474 4.640 0.000 0.000 0.197 90 D C 2.233 178.470 176.300 -0.105 0.000 0.987 90 D CA 1.312 55.236 54.000 -0.127 0.000 0.829 90 D CB -0.171 40.571 40.800 -0.097 0.000 0.961 90 D HN 0.432 nan 8.370 nan 0.000 0.460 91 K N 0.484 120.821 120.400 -0.106 0.000 2.097 91 K HA -0.017 4.303 4.320 0.000 0.000 0.205 91 K C 2.338 178.888 176.600 -0.083 0.000 1.050 91 K CA 0.857 57.096 56.287 -0.081 0.000 0.938 91 K CB 0.013 32.465 32.500 -0.080 0.000 0.718 91 K HN -0.069 nan 8.250 nan 0.000 0.442 92 S N 0.864 116.494 115.700 -0.118 0.000 2.383 92 S HA -0.085 4.385 4.470 0.000 0.000 0.227 92 S C 1.829 176.399 174.600 -0.051 0.000 1.026 92 S CA 1.089 59.229 58.200 -0.100 0.000 0.981 92 S CB -0.091 63.027 63.200 -0.136 0.000 0.818 92 S HN 0.270 nan 8.310 nan 0.000 0.472 93 R N 1.132 121.597 120.500 -0.059 0.000 2.092 93 R HA 0.033 4.373 4.340 0.000 0.000 0.231 93 R C 2.420 178.743 176.300 0.039 0.000 1.119 93 R CA 1.102 57.196 56.100 -0.010 0.000 0.970 93 R CB -0.153 30.108 30.300 -0.066 0.000 0.864 93 R HN 0.294 nan 8.270 nan 0.000 0.440 94 K N 0.648 121.036 120.400 -0.020 0.000 2.025 94 K HA -0.081 4.239 4.320 0.000 0.000 0.207 94 K C 1.964 178.604 176.600 0.067 0.000 1.049 94 K CA 1.030 57.310 56.287 -0.011 0.000 0.933 94 K CB -0.093 32.385 32.500 -0.038 0.000 0.714 94 K HN 0.022 nan 8.250 nan 0.000 0.438 95 V N 1.111 121.050 119.914 0.041 0.000 2.626 95 V HA -0.158 3.962 4.120 0.000 0.000 0.252 95 V C 2.061 178.212 176.094 0.095 0.000 1.067 95 V CA 1.877 64.207 62.300 0.050 0.000 1.081 95 V CB -0.310 31.517 31.823 0.006 0.000 0.686 95 V HN 0.475 nan 8.190 nan 0.000 0.468 96 A N -1.458 121.436 122.820 0.124 0.000 2.019 96 A HA -0.214 4.106 4.320 0.000 0.000 0.219 96 A C 1.860 179.540 177.584 0.160 0.000 1.164 96 A CA 2.025 54.146 52.037 0.141 0.000 0.644 96 A CB -0.618 18.482 19.000 0.167 0.000 0.805 96 A HN 0.745 nan 8.150 nan 0.000 0.449 97 H N -0.529 118.583 119.070 0.071 0.000 2.300 97 H HA -0.021 4.535 4.556 0.000 0.000 0.312 97 H C 2.692 178.033 175.328 0.021 0.000 1.057 97 H CA 2.232 58.304 56.048 0.041 0.000 1.380 97 H CB -0.616 29.160 29.762 0.025 0.000 1.424 97 H HN 0.559 nan 8.280 nan 0.000 0.534 98 T N -1.930 112.715 114.554 0.152 0.000 2.803 98 T HA -0.107 4.243 4.350 0.000 0.000 0.269 98 T C 1.677 176.396 174.700 0.032 0.000 1.052 98 T CA 1.621 63.759 62.100 0.063 0.000 1.136 98 T CB -0.334 68.558 68.868 0.041 0.000 0.864 98 T HN 0.120 nan 8.240 nan 0.000 0.467 99 S N -0.908 114.832 115.700 0.067 0.000 2.554 99 S HA 0.410 4.880 4.470 0.000 0.000 0.226 99 S C 0.182 174.864 174.600 0.137 0.000 0.980 99 S CA -0.661 57.579 58.200 0.067 0.000 0.939 99 S CB 0.081 63.329 63.200 0.080 0.000 0.832 99 S HN 0.645 nan 8.310 nan 0.000 0.486 100 Y N 0.705 120.995 120.300 -0.016 0.000 3.315 100 Y HA 0.314 4.864 4.550 0.000 0.000 0.189 100 Y C 1.657 177.535 175.900 -0.036 0.000 0.984 100 Y CA 0.106 58.226 58.100 0.034 0.000 1.679 100 Y CB -0.089 38.407 38.460 0.060 0.000 1.450 100 Y HN -0.073 nan 8.280 nan 0.000 0.351 101 K N 0.976 121.420 120.400 0.075 0.000 2.103 101 K HA -0.120 4.200 4.320 0.000 0.000 0.207 101 K C 1.044 177.542 176.600 -0.169 0.000 1.048 101 K CA 1.455 57.646 56.287 -0.160 0.000 0.930 101 K CB -0.103 32.069 32.500 -0.547 0.000 0.716 101 K HN 0.217 nan 8.250 nan 0.000 0.444 102 R N 0.558 120.979 120.500 -0.133 0.000 2.526 102 R HA -0.057 4.283 4.340 0.000 0.000 0.223 102 R C 0.383 176.565 176.300 -0.198 0.000 1.250 102 R CA 0.015 56.041 56.100 -0.124 0.000 1.227 102 R CB -0.368 29.892 30.300 -0.066 0.000 1.109 102 R HN 0.307 nan 8.270 nan 0.000 0.499 103 Y N 0.620 120.749 120.300 -0.285 0.000 2.551 103 Y HA -0.270 4.280 4.550 0.000 0.000 0.253 103 Y C 1.918 177.728 175.900 -0.150 0.000 1.206 103 Y CA 1.218 59.175 58.100 -0.239 0.000 1.646 103 Y CB -0.994 37.254 38.460 -0.353 0.000 0.964 103 Y HN 0.450 nan 8.280 nan 0.000 0.652 104 G N 0.280 109.053 108.800 -0.045 0.000 2.225 104 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 104 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 104 G C -0.157 174.706 174.900 -0.061 0.000 1.024 104 G CA 0.502 45.562 45.100 -0.068 0.000 0.784 104 G HN 0.622 nan 8.290 nan 0.000 0.507 105 E N -1.420 118.764 120.200 -0.027 0.000 2.392 105 E HA 0.556 4.906 4.350 0.000 0.000 0.279 105 E C -0.902 175.716 176.600 0.030 0.000 0.964 105 E CA -1.419 54.978 56.400 -0.006 0.000 0.777 105 E CB 1.005 30.776 29.700 0.119 0.000 1.249 105 E HN 0.098 nan 8.360 nan 0.000 0.449 106 Y N 1.417 121.766 120.300 0.083 0.000 2.480 106 Y HA 0.179 4.729 4.550 0.000 0.000 0.338 106 Y C -1.646 174.148 175.900 -0.177 0.000 1.220 106 Y CA -1.250 56.840 58.100 -0.016 0.000 1.430 106 Y CB 0.226 38.656 38.460 -0.050 0.000 1.311 106 Y HN 0.348 nan 8.280 nan 0.000 0.575 107 P HA 0.084 nan 4.420 nan 0.000 0.274 107 P C -2.631 174.396 177.300 -0.455 0.000 1.231 107 P CA -1.396 61.068 63.100 -1.060 0.000 0.790 107 P CB 0.580 31.709 31.700 -0.952 0.000 0.951 108 P HA 0.044 nan 4.420 nan 0.000 0.274 108 P C 0.917 178.115 177.300 -0.170 0.000 1.237 108 P CA 0.009 62.995 63.100 -0.190 0.000 0.793 108 P CB 0.291 31.908 31.700 -0.138 0.000 0.977 109 T N 1.790 116.296 114.554 -0.081 0.000 2.624 109 T HA -0.233 4.117 4.350 0.000 0.000 0.268 109 T C 1.679 176.260 174.700 -0.198 0.000 1.041 109 T CA 2.521 64.588 62.100 -0.054 0.000 1.159 109 T CB -0.620 68.314 68.868 0.109 0.000 0.863 109 T HN 0.619 nan 8.240 nan 0.000 0.434 110 K N 1.420 121.696 120.400 -0.206 0.000 2.103 110 K HA -0.052 4.268 4.320 0.000 0.000 0.207 110 K C 2.274 178.646 176.600 -0.380 0.000 1.048 110 K CA 1.389 57.416 56.287 -0.433 0.000 0.930 110 K CB -0.643 31.766 32.500 -0.152 0.000 0.716 110 K HN 0.296 nan 8.250 nan 0.000 0.444 111 L N 0.504 121.577 121.223 -0.251 0.000 2.072 111 L HA -0.103 4.237 4.340 0.000 0.000 0.205 111 L C 2.584 179.310 176.870 -0.240 0.000 1.079 111 L CA 0.404 55.116 54.840 -0.213 0.000 0.752 111 L CB -0.481 41.480 42.059 -0.163 0.000 0.906 111 L HN 0.178 nan 8.230 nan 0.000 0.436 112 L N -0.231 120.842 121.223 -0.251 0.000 2.046 112 L HA -0.145 4.196 4.340 0.000 0.000 0.208 112 L C 2.393 179.105 176.870 -0.263 0.000 1.077 112 L CA 1.615 56.331 54.840 -0.207 0.000 0.747 112 L CB -0.493 41.467 42.059 -0.165 0.000 0.896 112 L HN -0.096 nan 8.230 nan 0.000 0.432 113 V N -1.040 118.654 119.914 -0.365 0.000 2.392 113 V HA -0.301 3.819 4.120 0.000 0.000 0.249 113 V C 2.791 178.489 176.094 -0.659 0.000 1.059 113 V CA 1.863 63.864 62.300 -0.498 0.000 1.051 113 V CB -0.686 30.712 31.823 -0.709 0.000 0.658 113 V HN 0.620 nan 8.190 nan 0.000 0.455 114 S N -1.008 114.309 115.700 -0.639 0.000 2.368 114 S HA -0.194 4.276 4.470 0.000 0.000 0.225 114 S C 2.020 176.448 174.600 -0.287 0.000 1.030 114 S CA 1.427 59.305 58.200 -0.536 0.000 0.999 114 S CB -0.200 62.832 63.200 -0.279 0.000 0.844 114 S HN 0.626 nan 8.310 nan 0.000 0.459 115 E N 0.730 120.803 120.200 -0.213 0.000 2.047 115 E HA -0.066 4.284 4.350 0.000 0.000 0.191 115 E C 2.309 178.825 176.600 -0.141 0.000 0.987 115 E CA 1.047 57.371 56.400 -0.127 0.000 0.799 115 E CB -0.796 28.852 29.700 -0.086 0.000 0.752 115 E HN 0.414 nan 8.360 nan 0.000 0.449 116 V N 1.948 121.750 119.914 -0.187 0.000 2.287 116 V HA -0.289 3.832 4.120 0.000 0.000 0.248 116 V C 2.519 178.505 176.094 -0.181 0.000 1.053 116 V CA 1.992 64.179 62.300 -0.189 0.000 1.027 116 V CB -1.037 30.667 31.823 -0.198 0.000 0.646 116 V HN 0.258 nan 8.190 nan 0.000 0.447 117 A N -0.320 122.373 122.820 -0.212 0.000 1.917 117 A HA -0.315 4.005 4.320 0.000 0.000 0.219 117 A C 2.370 179.923 177.584 -0.050 0.000 1.182 117 A CA 2.402 54.361 52.037 -0.131 0.000 0.633 117 A CB -0.556 18.333 19.000 -0.185 0.000 0.819 117 A HN 0.552 nan 8.150 nan 0.000 0.448 118 K N -0.226 120.139 120.400 -0.059 0.000 2.057 118 K HA -0.100 4.220 4.320 0.000 0.000 0.207 118 K C 1.859 178.459 176.600 -0.000 0.000 1.049 118 K CA 1.546 57.826 56.287 -0.012 0.000 0.931 118 K CB -0.316 32.174 32.500 -0.015 0.000 0.714 118 K HN 0.519 nan 8.250 nan 0.000 0.440 119 I N 0.912 121.463 120.570 -0.031 0.000 2.208 119 I HA -0.330 3.840 4.170 0.000 0.000 0.245 119 I C 2.426 178.580 176.117 0.060 0.000 1.097 119 I CA 1.466 62.763 61.300 -0.005 0.000 1.363 119 I CB -0.334 37.617 38.000 -0.082 0.000 1.051 119 I HN 0.330 nan 8.210 nan 0.000 0.413 120 M N -0.359 119.237 119.600 -0.006 0.000 2.200 120 M HA -0.185 4.295 4.480 0.000 0.000 0.265 120 M C 2.377 178.759 176.300 0.137 0.000 1.066 120 M CA 1.384 56.742 55.300 0.096 0.000 1.127 120 M CB -0.489 32.109 32.600 -0.002 0.000 1.379 120 M HN 0.213 nan 8.290 nan 0.000 0.420 121 Q N 1.360 121.206 119.800 0.076 0.000 2.124 121 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 121 Q C 1.450 177.490 176.000 0.065 0.000 0.977 121 Q CA 1.785 57.628 55.803 0.066 0.000 0.850 121 Q CB -0.117 28.652 28.738 0.053 0.000 0.901 121 Q HN 0.596 nan 8.270 nan 0.000 0.429 122 E N -0.147 120.096 120.200 0.073 0.000 2.153 122 E HA -0.120 4.230 4.350 0.000 0.000 0.194 122 E C 1.592 178.229 176.600 0.061 0.000 0.988 122 E CA 0.917 57.354 56.400 0.062 0.000 0.811 122 E CB -0.091 29.646 29.700 0.062 0.000 0.746 122 E HN 0.406 nan 8.360 nan 0.000 0.466 123 A N 0.383 123.267 122.820 0.106 0.000 2.239 123 A HA -0.031 4.289 4.320 0.000 0.000 0.209 123 A C 1.876 179.465 177.584 0.009 0.000 1.171 123 A CA 0.852 52.919 52.037 0.049 0.000 0.768 123 A CB -0.094 18.954 19.000 0.080 0.000 0.790 123 A HN 0.072 nan 8.150 nan 0.000 0.478 124 T N -1.650 112.918 114.554 0.023 0.000 3.022 124 T HA 0.122 4.472 4.350 0.000 0.000 0.250 124 T C 1.572 176.249 174.700 -0.039 0.000 1.060 124 T CA 0.986 63.077 62.100 -0.014 0.000 1.013 124 T CB 0.211 69.079 68.868 0.000 0.000 0.982 124 T HN 0.679 nan 8.240 nan 0.000 0.508 125 Q N -0.407 119.384 119.800 -0.015 0.000 2.360 125 Q HA 0.292 4.632 4.340 0.000 0.000 0.261 125 Q C 0.337 176.336 176.000 -0.002 0.000 0.802 125 Q CA -0.015 55.779 55.803 -0.015 0.000 0.983 125 Q CB 0.685 29.425 28.738 0.003 0.000 1.211 125 Q HN 0.179 nan 8.270 nan 0.000 0.523 126 S N 0.629 116.332 115.700 0.005 0.000 2.572 126 S HA 0.284 4.754 4.470 0.000 0.000 0.267 126 S C 0.380 174.983 174.600 0.005 0.000 1.361 126 S CA 0.259 58.464 58.200 0.009 0.000 1.009 126 S CB 0.643 63.849 63.200 0.010 0.000 0.888 126 S HN 0.446 nan 8.310 nan 0.000 0.553 127 G N -0.578 108.232 108.800 0.017 0.000 2.503 127 G HA2 0.458 4.418 3.960 0.000 0.000 0.257 127 G HA3 0.458 4.418 3.960 0.000 0.000 0.257 127 G C 1.007 175.927 174.900 0.033 0.000 1.214 127 G CA -0.126 44.994 45.100 0.033 0.000 0.839 127 G HN 1.442 nan 8.290 nan 0.000 0.559 128 G N -1.159 107.675 108.800 0.057 0.000 2.180 128 G HA2 0.008 3.968 3.960 0.000 0.000 0.263 128 G HA3 0.008 3.968 3.960 0.000 0.000 0.263 128 G C 0.391 175.234 174.900 -0.095 0.000 0.989 128 G CA 1.223 46.331 45.100 0.013 0.000 0.692 128 G HN 2.027 nan 8.290 nan 0.000 0.526 129 V N -3.345 116.519 119.914 -0.084 0.000 3.126 129 V HA 0.988 5.108 4.120 0.000 0.000 0.314 129 V C 0.060 176.079 176.094 -0.125 0.000 1.138 129 V CA -0.857 61.367 62.300 -0.127 0.000 1.034 129 V CB 1.792 33.536 31.823 -0.132 0.000 1.075 129 V HN 0.882 nan 8.190 nan 0.000 0.442 130 R N 0.956 121.360 120.500 -0.160 0.000 2.828 130 R HA 0.821 5.161 4.340 0.000 0.000 0.264 130 R C -2.894 173.308 176.300 -0.164 0.000 1.022 130 R CA -1.866 54.156 56.100 -0.130 0.000 1.021 130 R CB 1.270 31.504 30.300 -0.111 0.000 1.163 130 R HN 0.503 nan 8.270 nan 0.000 0.494 131 P HA 0.107 nan 4.420 nan 0.000 0.274 131 P C -1.002 176.271 177.300 -0.044 0.000 1.246 131 P CA -0.313 62.767 63.100 -0.033 0.000 0.795 131 P CB 0.310 32.026 31.700 0.027 0.000 1.006 132 F N 0.024 119.984 119.950 0.016 0.000 2.495 132 F HA 0.287 4.815 4.527 0.000 0.000 0.365 132 F C 1.811 177.641 175.800 0.050 0.000 1.090 132 F CA 0.464 58.480 58.000 0.027 0.000 1.235 132 F CB 0.049 39.065 39.000 0.027 0.000 1.119 132 F HN 0.288 nan 8.300 nan 0.000 0.562 133 G N 3.046 111.981 108.800 0.224 0.000 3.574 133 G HA2 0.430 4.390 3.960 0.000 0.000 0.262 133 G HA3 0.430 4.390 3.960 0.000 0.000 0.262 133 G C -0.663 174.359 174.900 0.204 0.000 1.231 133 G CA 0.037 45.243 45.100 0.177 0.000 1.608 133 G HN 0.596 nan 8.290 nan 0.000 0.628 134 V N -3.819 116.231 119.914 0.227 0.000 3.188 134 V HA 0.879 4.999 4.120 0.000 0.000 0.305 134 V C -0.656 175.559 176.094 0.201 0.000 1.232 134 V CA -1.035 61.406 62.300 0.235 0.000 1.043 134 V CB 1.891 33.873 31.823 0.265 0.000 1.068 134 V HN 0.003 nan 8.190 nan 0.000 0.439 135 S N 1.850 117.673 115.700 0.205 0.000 2.513 135 S HA 0.874 5.344 4.470 0.000 0.000 0.299 135 S C -0.765 173.952 174.600 0.195 0.000 1.087 135 S CA -0.632 57.675 58.200 0.178 0.000 1.012 135 S CB 1.308 64.602 63.200 0.156 0.000 1.044 135 S HN 0.745 nan 8.310 nan 0.000 0.485 136 L N 2.962 124.295 121.223 0.185 0.000 2.333 136 L HA 0.659 5.000 4.340 0.000 0.000 0.269 136 L C -1.027 175.955 176.870 0.187 0.000 1.010 136 L CA -0.822 54.139 54.840 0.202 0.000 0.818 136 L CB 1.327 43.497 42.059 0.186 0.000 1.306 136 L HN 0.354 nan 8.230 nan 0.000 0.430 137 L N 3.559 124.889 121.223 0.179 0.000 2.372 137 L HA 0.561 4.901 4.340 0.000 0.000 0.273 137 L C -0.907 176.078 176.870 0.193 0.000 0.989 137 L CA -0.265 54.678 54.840 0.172 0.000 0.841 137 L CB 1.942 44.061 42.059 0.100 0.000 1.225 137 L HN 0.477 nan 8.230 nan 0.000 0.414 138 I N 3.001 123.706 120.570 0.224 0.000 2.406 138 I HA 0.652 4.822 4.170 0.000 0.000 0.290 138 I C -0.045 176.226 176.117 0.257 0.000 0.999 138 I CA -0.390 61.040 61.300 0.216 0.000 1.124 138 I CB 2.079 40.178 38.000 0.166 0.000 1.289 138 I HN 0.597 nan 8.210 nan 0.000 0.441 139 A N 4.462 127.424 122.820 0.235 0.000 2.371 139 A HA 0.985 5.305 4.320 0.000 0.000 0.311 139 A C -0.275 177.468 177.584 0.266 0.000 1.068 139 A CA -0.423 51.763 52.037 0.248 0.000 0.744 139 A CB 1.701 20.824 19.000 0.205 0.000 1.239 139 A HN 0.866 nan 8.150 nan 0.000 0.435 140 G N 0.267 109.243 108.800 0.294 0.000 2.606 140 G HA2 0.585 4.545 3.960 0.000 0.000 0.300 140 G HA3 0.585 4.545 3.960 0.000 0.000 0.300 140 G C -1.738 173.356 174.900 0.324 0.000 1.360 140 G CA -0.376 44.894 45.100 0.284 0.000 0.783 140 G HN 1.106 nan 8.290 nan 0.000 0.484 141 H N -0.040 119.086 119.070 0.094 0.000 2.930 141 H HA 0.612 5.168 4.556 0.000 0.000 0.371 141 H C -1.835 173.448 175.328 -0.076 0.000 1.169 141 H CA -0.206 55.782 56.048 -0.099 0.000 1.157 141 H CB 2.684 32.240 29.762 -0.344 0.000 1.789 141 H HN 0.771 nan 8.280 nan 0.000 0.547 142 D N 1.549 121.505 120.400 -0.740 0.000 2.837 142 D HA 0.082 4.722 4.640 0.000 0.000 0.220 142 D C 0.671 176.649 176.300 -0.536 0.000 1.236 142 D CA -0.746 53.018 54.000 -0.394 0.000 0.838 142 D CB 1.569 42.286 40.800 -0.139 0.000 1.647 142 D HN 0.544 nan 8.370 nan 0.000 0.486 143 E N 0.606 120.675 120.200 -0.218 0.000 2.108 143 E HA -0.262 4.088 4.350 0.000 0.000 0.203 143 E C 0.482 176.894 176.600 -0.312 0.000 1.022 143 E CA 1.622 57.897 56.400 -0.209 0.000 0.823 143 E CB -0.077 29.562 29.700 -0.102 0.000 0.744 143 E HN 0.579 nan 8.360 nan 0.000 0.456 144 F N -0.450 119.417 119.950 -0.137 0.000 2.765 144 F HA 0.185 4.712 4.527 0.000 0.000 0.302 144 F C 1.405 177.148 175.800 -0.096 0.000 1.111 144 F CA 0.156 58.101 58.000 -0.093 0.000 1.359 144 F CB 0.402 39.366 39.000 -0.061 0.000 1.097 144 F HN 0.019 nan 8.300 nan 0.000 0.577 145 N N -0.948 117.735 118.700 -0.029 0.000 2.113 145 N HA 0.196 4.936 4.740 0.000 0.000 0.223 145 N C 1.306 176.753 175.510 -0.106 0.000 1.310 145 N CA 0.824 53.856 53.050 -0.030 0.000 0.896 145 N CB 1.183 39.675 38.487 0.008 0.000 1.097 145 N HN 0.284 nan 8.380 nan 0.000 0.507 146 G N 1.764 110.377 108.800 -0.312 0.000 2.550 146 G HA2 -0.315 3.645 3.960 0.000 0.000 0.277 146 G HA3 -0.315 3.645 3.960 0.000 0.000 0.277 146 G C -0.341 174.363 174.900 -0.327 0.000 1.190 146 G CA -0.052 44.836 45.100 -0.353 0.000 0.971 146 G HN 0.164 nan 8.290 nan 0.000 0.559 147 F N -0.364 119.696 119.950 0.183 0.000 2.375 147 F HA 0.823 5.350 4.527 0.000 0.000 0.317 147 F C 0.563 176.438 175.800 0.126 0.000 1.124 147 F CA -0.253 57.861 58.000 0.190 0.000 1.050 147 F CB 1.596 40.709 39.000 0.189 0.000 1.314 147 F HN 0.614 nan 8.300 nan 0.000 0.511 148 L N 1.273 122.489 121.223 -0.013 0.000 2.666 148 L HA 0.454 4.794 4.340 0.000 0.000 0.259 148 L C -2.225 174.592 176.870 -0.089 0.000 0.919 148 L CA -0.628 54.252 54.840 0.067 0.000 0.927 148 L CB 1.096 43.211 42.059 0.094 0.000 1.423 148 L HN 0.516 nan 8.230 nan 0.000 0.426 149 Y N 2.301 122.745 120.300 0.241 0.000 2.545 149 Y HA 0.690 5.240 4.550 0.000 0.000 0.348 149 Y C -0.442 175.653 175.900 0.326 0.000 1.002 149 Y CA -0.435 57.839 58.100 0.290 0.000 1.039 149 Y CB 2.233 40.805 38.460 0.186 0.000 1.271 149 Y HN 0.638 nan 8.280 nan 0.000 0.467 150 Q N 1.706 121.869 119.800 0.605 0.000 2.353 150 Q HA 0.757 5.097 4.340 0.000 0.000 0.268 150 Q C -2.104 174.088 176.000 0.320 0.000 1.045 150 Q CA -0.828 55.272 55.803 0.496 0.000 0.811 150 Q CB 1.960 31.148 28.738 0.750 0.000 1.305 150 Q HN 0.600 nan 8.270 nan 0.000 0.447 151 V N 3.678 123.721 119.914 0.215 0.000 2.483 151 V HA 0.339 4.459 4.120 0.000 0.000 0.297 151 V C -0.833 175.336 176.094 0.125 0.000 1.027 151 V CA -0.871 61.494 62.300 0.107 0.000 0.855 151 V CB 1.748 33.598 31.823 0.045 0.000 0.995 151 V HN 0.805 nan 8.190 nan 0.000 0.424 152 D N 5.346 125.811 120.400 0.109 0.000 2.332 152 D HA 0.406 5.046 4.640 0.000 0.000 0.252 152 D C -1.704 174.667 176.300 0.118 0.000 1.050 152 D CA -1.982 52.109 54.000 0.152 0.000 0.970 152 D CB 1.665 42.593 40.800 0.213 0.000 1.141 152 D HN 0.175 nan 8.370 nan 0.000 0.485 153 P HA -0.151 nan 4.420 nan 0.000 0.222 153 P C 1.081 178.448 177.300 0.112 0.000 1.142 153 P CA 1.299 64.482 63.100 0.139 0.000 0.788 153 P CB 0.179 31.962 31.700 0.139 0.000 0.767 154 S N -2.345 113.411 115.700 0.094 0.000 2.461 154 S HA 0.150 4.620 4.470 0.000 0.000 0.228 154 S C 1.766 176.405 174.600 0.065 0.000 1.005 154 S CA 0.922 59.164 58.200 0.070 0.000 0.942 154 S CB -0.959 62.285 63.200 0.075 0.000 0.776 154 S HN 0.271 nan 8.310 nan 0.000 0.514 155 G N 0.194 109.034 108.800 0.066 0.000 2.184 155 G HA2 -0.186 3.774 3.960 0.000 0.000 0.206 155 G HA3 -0.186 3.774 3.960 0.000 0.000 0.206 155 G C 0.108 175.054 174.900 0.077 0.000 0.995 155 G CA -0.011 45.127 45.100 0.064 0.000 0.651 155 G HN 0.613 nan 8.290 nan 0.000 0.511 156 S N 0.300 116.005 115.700 0.009 0.000 2.580 156 S HA 0.672 5.142 4.470 0.000 0.000 0.274 156 S C -0.278 174.116 174.600 -0.344 0.000 1.329 156 S CA 0.421 58.529 58.200 -0.154 0.000 1.036 156 S CB 0.611 63.735 63.200 -0.127 0.000 0.919 156 S HN 1.074 nan 8.310 nan 0.000 0.515 157 Y N -0.337 119.543 120.300 -0.701 0.000 2.571 157 Y HA 0.821 5.371 4.550 0.000 0.000 0.341 157 Y C -1.487 173.937 175.900 -0.793 0.000 1.076 157 Y CA -1.785 55.856 58.100 -0.764 0.000 1.029 157 Y CB 0.821 39.129 38.460 -0.253 0.000 1.308 157 Y HN 0.472 nan 8.280 nan 0.000 0.461 158 F N 0.638 120.749 119.950 0.269 0.000 2.613 158 F HA 0.783 5.310 4.527 0.000 0.000 0.310 158 F C -3.011 172.762 175.800 -0.046 0.000 1.085 158 F CA -3.023 54.980 58.000 0.005 0.000 0.945 158 F CB 1.851 40.700 39.000 -0.251 0.000 1.298 158 F HN 0.260 nan 8.300 nan 0.000 0.455 159 P HA 0.293 nan 4.420 nan 0.000 0.290 159 P C -1.660 175.342 177.300 -0.496 0.000 1.276 159 P CA -0.182 62.630 63.100 -0.479 0.000 0.808 159 P CB 1.237 32.682 31.700 -0.424 0.000 0.966 160 W N 1.793 122.960 121.300 -0.222 0.000 2.962 160 W HA 0.432 5.092 4.660 0.000 0.000 0.341 160 W C 1.394 177.751 176.519 -0.270 0.000 1.155 160 W CA -0.525 56.699 57.345 -0.201 0.000 1.165 160 W CB 2.044 31.420 29.460 -0.140 0.000 1.435 160 W HN 0.267 nan 8.180 nan 0.000 0.546 161 K N 1.303 121.639 120.400 -0.106 0.000 2.202 161 K HA 0.481 4.802 4.320 0.000 0.000 0.201 161 K C 0.269 176.569 176.600 -0.500 0.000 1.051 161 K CA 0.706 56.684 56.287 -0.515 0.000 0.977 161 K CB 0.480 32.201 32.500 -1.299 0.000 0.792 161 K HN 0.344 nan 8.250 nan 0.000 0.469 162 A N 0.187 122.797 122.820 -0.350 0.000 2.599 162 A HA 0.581 4.901 4.320 0.000 0.000 0.294 162 A C -0.921 176.477 177.584 -0.309 0.000 1.055 162 A CA -0.503 51.372 52.037 -0.271 0.000 0.683 162 A CB 1.890 20.699 19.000 -0.319 0.000 1.278 162 A HN -0.046 nan 8.150 nan 0.000 0.412 163 T N -1.138 113.198 114.554 -0.363 0.000 2.676 163 T HA 0.773 5.123 4.350 0.000 0.000 0.308 163 T C -1.665 172.810 174.700 -0.375 0.000 1.740 163 T CA 0.528 62.281 62.100 -0.579 0.000 0.982 163 T CB 1.031 69.097 68.868 -1.337 0.000 1.724 163 T HN 2.561 nan 8.240 nan 0.000 0.497 164 A N 1.246 123.847 122.820 -0.364 0.000 2.572 164 A HA 0.920 5.240 4.320 0.000 0.000 0.295 164 A C -1.230 176.237 177.584 -0.194 0.000 1.072 164 A CA -0.710 51.200 52.037 -0.213 0.000 0.691 164 A CB 1.091 20.011 19.000 -0.134 0.000 1.291 164 A HN 1.275 nan 8.150 nan 0.000 0.404 165 I N -1.726 118.768 120.570 -0.126 0.000 3.074 165 I HA 0.956 5.126 4.170 0.000 0.000 0.310 165 I C 0.388 176.463 176.117 -0.070 0.000 1.153 165 I CA -0.395 60.856 61.300 -0.082 0.000 0.993 165 I CB 2.000 39.975 38.000 -0.041 0.000 1.237 165 I HN 2.055 nan 8.210 nan 0.000 0.443 166 G N 2.290 111.063 108.800 -0.044 0.000 2.548 166 G HA2 -0.188 3.772 3.960 0.000 0.000 0.208 166 G HA3 -0.188 3.772 3.960 0.000 0.000 0.208 166 G C 0.179 175.057 174.900 -0.037 0.000 1.308 166 G CA 0.167 45.240 45.100 -0.045 0.000 0.924 166 G HN 1.034 nan 8.290 nan 0.000 0.540 167 K N -0.324 120.053 120.400 -0.039 0.000 2.005 167 K HA -0.196 4.124 4.320 0.000 0.000 0.229 167 K C 2.089 178.670 176.600 -0.032 0.000 1.050 167 K CA 2.511 58.779 56.287 -0.031 0.000 0.994 167 K CB -0.757 31.722 32.500 -0.035 0.000 0.736 167 K HN 1.091 nan 8.250 nan 0.000 0.448 168 G N -0.363 108.413 108.800 -0.038 0.000 4.125 168 G HA2 0.106 4.066 3.960 0.000 0.000 0.301 168 G HA3 0.106 4.066 3.960 0.000 0.000 0.301 168 G C 0.806 175.682 174.900 -0.040 0.000 1.273 168 G CA 0.209 45.286 45.100 -0.038 0.000 1.095 168 G HN 0.376 nan 8.290 nan 0.000 0.582 169 S N -0.434 115.239 115.700 -0.044 0.000 2.368 169 S HA -0.163 4.307 4.470 0.000 0.000 0.225 169 S C 2.278 176.846 174.600 -0.054 0.000 1.030 169 S CA 1.300 59.464 58.200 -0.060 0.000 0.999 169 S CB -0.380 62.779 63.200 -0.069 0.000 0.844 169 S HN 0.115 nan 8.310 nan 0.000 0.459 170 V N 3.071 122.963 119.914 -0.037 0.000 2.255 170 V HA -0.199 3.921 4.120 0.000 0.000 0.247 170 V C 3.182 179.266 176.094 -0.016 0.000 1.051 170 V CA 1.914 64.197 62.300 -0.027 0.000 1.018 170 V CB -1.690 30.123 31.823 -0.017 0.000 0.641 170 V HN 0.676 nan 8.190 nan 0.000 0.445 171 A N 0.010 122.821 122.820 -0.014 0.000 1.877 171 A HA -0.130 4.190 4.320 0.000 0.000 0.216 171 A C 2.446 180.049 177.584 0.031 0.000 1.186 171 A CA 2.359 54.394 52.037 -0.004 0.000 0.620 171 A CB -0.975 18.007 19.000 -0.029 0.000 0.822 171 A HN 0.613 nan 8.150 nan 0.000 0.443 172 A N -0.289 122.542 122.820 0.017 0.000 1.908 172 A HA -0.196 4.124 4.320 0.000 0.000 0.218 172 A C 2.144 179.758 177.584 0.051 0.000 1.181 172 A CA 1.887 53.958 52.037 0.057 0.000 0.627 172 A CB -0.467 18.537 19.000 0.006 0.000 0.818 172 A HN 0.534 nan 8.150 nan 0.000 0.445 173 K N -1.030 119.357 120.400 -0.022 0.000 2.026 173 K HA -0.113 4.207 4.320 0.000 0.000 0.208 173 K C 2.152 178.747 176.600 -0.008 0.000 1.048 173 K CA 1.768 58.016 56.287 -0.065 0.000 0.929 173 K CB -0.577 31.855 32.500 -0.113 0.000 0.713 173 K HN 0.484 nan 8.250 nan 0.000 0.439 174 T N 1.336 115.907 114.554 0.029 0.000 2.720 174 T HA -0.178 4.172 4.350 0.000 0.000 0.268 174 T C 1.469 176.240 174.700 0.118 0.000 1.037 174 T CA 1.316 63.451 62.100 0.059 0.000 1.144 174 T CB -0.330 68.573 68.868 0.058 0.000 0.864 174 T HN 0.170 nan 8.240 nan 0.000 0.444 175 F N 1.510 121.447 119.950 -0.022 0.000 2.186 175 F HA 0.085 4.612 4.527 0.000 0.000 0.299 175 F C 1.848 177.653 175.800 0.009 0.000 1.090 175 F CA 0.694 58.687 58.000 -0.012 0.000 1.307 175 F CB -0.595 38.388 39.000 -0.028 0.000 1.019 175 F HN 0.082 nan 8.300 nan 0.000 0.489 176 L N -0.157 120.983 121.223 -0.139 0.000 2.093 176 L HA -0.171 4.169 4.340 0.000 0.000 0.208 176 L C 2.312 179.132 176.870 -0.083 0.000 1.085 176 L CA 1.379 56.101 54.840 -0.197 0.000 0.755 176 L CB -0.692 41.302 42.059 -0.108 0.000 0.904 176 L HN 0.127 nan 8.230 nan 0.000 0.435 177 E N 0.234 120.415 120.200 -0.032 0.000 2.110 177 E HA -0.235 4.115 4.350 0.000 0.000 0.193 177 E C 2.114 178.737 176.600 0.039 0.000 0.988 177 E CA 1.087 57.505 56.400 0.029 0.000 0.804 177 E CB 0.015 29.733 29.700 0.029 0.000 0.745 177 E HN 0.433 nan 8.360 nan 0.000 0.458 178 K N 0.168 120.561 120.400 -0.012 0.000 2.155 178 K HA -0.013 4.307 4.320 0.000 0.000 0.203 178 K C 2.003 178.572 176.600 -0.053 0.000 1.052 178 K CA 0.691 56.973 56.287 -0.009 0.000 0.948 178 K CB 0.213 32.730 32.500 0.029 0.000 0.728 178 K HN -0.032 nan 8.250 nan 0.000 0.448 179 R N -0.785 119.619 120.500 -0.159 0.000 2.223 179 R HA 0.025 4.365 4.340 0.000 0.000 0.198 179 R C 0.455 176.722 176.300 -0.056 0.000 0.984 179 R CA 0.091 56.094 56.100 -0.161 0.000 1.018 179 R CB -0.275 29.805 30.300 -0.367 0.000 0.945 179 R HN 0.147 nan 8.270 nan 0.000 0.479 180 W N 3.700 124.917 121.300 -0.139 0.000 2.218 180 W HA 0.118 4.778 4.660 0.000 0.000 0.326 180 W C -0.057 176.432 176.519 -0.050 0.000 1.276 180 W CA 0.204 57.498 57.345 -0.085 0.000 1.210 180 W CB 0.580 30.000 29.460 -0.067 0.000 1.143 180 W HN 0.163 nan 8.180 nan 0.000 0.563 181 N N 1.520 119.603 118.700 -1.028 0.000 2.710 181 N HA 0.161 4.901 4.740 0.000 0.000 0.257 181 N C -0.724 173.830 175.510 -1.592 0.000 1.327 181 N CA -0.705 51.795 53.050 -0.915 0.000 0.861 181 N CB 1.183 39.419 38.487 -0.418 0.000 1.532 181 N HN 0.320 nan 8.380 nan 0.000 0.499 182 D N -0.749 119.077 120.400 -0.957 0.000 2.355 182 D HA -0.014 4.626 4.640 0.000 0.000 0.253 182 D C -0.187 175.911 176.300 -0.337 0.000 1.187 182 D CA 0.460 54.116 54.000 -0.573 0.000 0.900 182 D CB -0.155 40.586 40.800 -0.098 0.000 0.915 182 D HN 0.759 nan 8.370 nan 0.000 0.516 183 E N -0.454 119.509 120.200 -0.394 0.000 2.676 183 E HA 0.181 4.531 4.350 0.000 0.000 0.222 183 E C 0.190 176.654 176.600 -0.226 0.000 0.968 183 E CA -0.392 55.869 56.400 -0.232 0.000 1.090 183 E CB 0.815 30.410 29.700 -0.174 0.000 1.066 183 E HN 0.271 nan 8.360 nan 0.000 0.496 184 L N 2.182 123.212 121.223 -0.322 0.000 2.490 184 L HA 0.050 4.390 4.340 0.000 0.000 0.274 184 L C 0.873 177.654 176.870 -0.148 0.000 1.201 184 L CA 0.506 55.202 54.840 -0.239 0.000 0.869 184 L CB 0.266 42.149 42.059 -0.294 0.000 1.123 184 L HN 0.114 nan 8.230 nan 0.000 0.484 185 E N 1.799 121.933 120.200 -0.111 0.000 2.280 185 E HA 0.061 4.411 4.350 0.000 0.000 0.261 185 E C 0.552 177.099 176.600 -0.088 0.000 1.088 185 E CA -0.632 55.715 56.400 -0.090 0.000 0.915 185 E CB 1.554 31.210 29.700 -0.073 0.000 1.141 185 E HN 0.456 nan 8.360 nan 0.000 0.433 186 L N 2.430 123.593 121.223 -0.099 0.000 2.012 186 L HA -0.181 4.159 4.340 0.000 0.000 0.210 186 L C 1.946 178.780 176.870 -0.059 0.000 1.073 186 L CA 1.912 56.691 54.840 -0.102 0.000 0.748 186 L CB -0.489 41.492 42.059 -0.129 0.000 0.891 186 L HN 0.535 nan 8.230 nan 0.000 0.431 187 E N -0.010 120.160 120.200 -0.050 0.000 2.118 187 E HA -0.224 4.126 4.350 0.000 0.000 0.195 187 E C 1.877 178.478 176.600 0.002 0.000 0.992 187 E CA 1.431 57.815 56.400 -0.026 0.000 0.804 187 E CB -0.340 29.337 29.700 -0.038 0.000 0.741 187 E HN 0.618 nan 8.360 nan 0.000 0.458 188 D N 0.372 120.761 120.400 -0.018 0.000 2.097 188 D HA -0.097 4.543 4.640 0.000 0.000 0.197 188 D C 1.878 178.202 176.300 0.041 0.000 0.984 188 D CA 1.521 55.524 54.000 0.004 0.000 0.826 188 D CB -0.428 40.342 40.800 -0.050 0.000 0.973 188 D HN 0.162 nan 8.370 nan 0.000 0.460 189 A N 0.837 123.660 122.820 0.005 0.000 1.908 189 A HA -0.159 4.161 4.320 0.000 0.000 0.218 189 A C 2.386 179.992 177.584 0.037 0.000 1.181 189 A CA 1.030 53.082 52.037 0.026 0.000 0.627 189 A CB -0.792 18.219 19.000 0.018 0.000 0.818 189 A HN 0.205 nan 8.150 nan 0.000 0.445 190 I N -1.553 119.036 120.570 0.031 0.000 2.179 190 I HA -0.272 3.898 4.170 0.000 0.000 0.242 190 I C 2.534 178.696 176.117 0.076 0.000 1.088 190 I CA 1.878 63.199 61.300 0.035 0.000 1.357 190 I CB -0.534 37.477 38.000 0.018 0.000 1.051 190 I HN 0.547 nan 8.210 nan 0.000 0.409 191 H N 1.455 120.529 119.070 0.008 0.000 2.290 191 H HA -0.174 4.382 4.556 0.000 0.000 0.298 191 H C 2.127 177.488 175.328 0.056 0.000 1.087 191 H CA 1.951 58.016 56.048 0.029 0.000 1.291 191 H CB 0.017 29.788 29.762 0.014 0.000 1.369 191 H HN 0.069 nan 8.280 nan 0.000 0.492 192 I N 0.828 121.419 120.570 0.035 0.000 2.264 192 I HA -0.243 3.927 4.170 0.000 0.000 0.248 192 I C 2.677 178.798 176.117 0.007 0.000 1.111 192 I CA 1.355 62.642 61.300 -0.021 0.000 1.382 192 I CB -1.842 36.145 38.000 -0.022 0.000 1.060 192 I HN 0.448 nan 8.210 nan 0.000 0.418 193 A N 1.108 123.943 122.820 0.025 0.000 1.877 193 A HA -0.152 4.168 4.320 0.000 0.000 0.216 193 A C 2.423 180.054 177.584 0.078 0.000 1.186 193 A CA 1.287 53.350 52.037 0.045 0.000 0.620 193 A CB -0.885 18.134 19.000 0.030 0.000 0.822 193 A HN 0.394 nan 8.150 nan 0.000 0.443 194 L N -0.633 120.628 121.223 0.062 0.000 2.083 194 L HA -0.193 4.147 4.340 0.000 0.000 0.209 194 L C 2.582 179.555 176.870 0.170 0.000 1.083 194 L CA 1.002 55.929 54.840 0.146 0.000 0.752 194 L CB -0.555 41.561 42.059 0.095 0.000 0.899 194 L HN 0.390 nan 8.230 nan 0.000 0.433 195 L N -0.884 120.360 121.223 0.034 0.000 2.017 195 L HA -0.190 4.150 4.340 0.000 0.000 0.208 195 L C 2.635 179.572 176.870 0.111 0.000 1.073 195 L CA 1.612 56.476 54.840 0.040 0.000 0.745 195 L CB -0.923 41.192 42.059 0.093 0.000 0.894 195 L HN 0.253 nan 8.230 nan 0.000 0.432 196 T N 0.126 114.849 114.554 0.282 0.000 2.759 196 T HA -0.194 4.156 4.350 0.000 0.000 0.269 196 T C 1.819 176.569 174.700 0.085 0.000 1.042 196 T CA 1.152 63.432 62.100 0.300 0.000 1.140 196 T CB -0.230 68.805 68.868 0.278 0.000 0.864 196 T HN 0.057 nan 8.240 nan 0.000 0.455 197 L N 1.138 122.421 121.223 0.101 0.000 2.156 197 L HA 0.151 4.491 4.340 0.000 0.000 0.208 197 L C 2.352 179.185 176.870 -0.061 0.000 1.095 197 L CA 1.526 56.436 54.840 0.116 0.000 0.770 197 L CB -0.543 41.685 42.059 0.281 0.000 0.914 197 L HN 0.112 nan 8.230 nan 0.000 0.439 198 K N -0.647 119.538 120.400 -0.358 0.000 2.063 198 K HA -0.205 4.115 4.320 0.000 0.000 0.208 198 K C 1.796 178.088 176.600 -0.514 0.000 1.048 198 K CA 1.454 57.171 56.287 -0.951 0.000 0.928 198 K CB 0.086 32.085 32.500 -0.835 0.000 0.713 198 K HN 0.265 nan 8.250 nan 0.000 0.442 199 E N 0.821 120.822 120.200 -0.332 0.000 2.110 199 E HA -0.069 4.281 4.350 0.000 0.000 0.193 199 E C 0.986 177.477 176.600 -0.183 0.000 0.988 199 E CA 0.609 56.854 56.400 -0.259 0.000 0.804 199 E CB -0.239 29.303 29.700 -0.263 0.000 0.745 199 E HN 0.188 nan 8.360 nan 0.000 0.458 203 E N 2.607 122.793 120.200 -0.023 0.000 2.011 203 E HA 0.172 4.522 4.350 0.000 0.000 0.191 203 E C 1.669 178.261 176.600 -0.012 0.000 0.980 203 E CA 1.491 57.874 56.400 -0.028 0.000 0.814 203 E CB -0.122 29.568 29.700 -0.018 0.000 0.775 203 E HN 0.842 nan 8.360 nan 0.000 0.454 204 G N 0.830 109.638 108.800 0.013 0.000 3.224 204 G HA2 0.014 3.974 3.960 0.000 0.000 0.161 204 G HA3 0.014 3.974 3.960 0.000 0.000 0.161 204 G C 0.050 174.983 174.900 0.056 0.000 1.872 204 G CA -0.431 44.684 45.100 0.024 0.000 1.012 204 G HN -0.008 nan 8.290 nan 0.000 0.504 205 E N -0.331 119.908 120.200 0.065 0.000 2.415 205 E HA 0.209 4.559 4.350 0.000 0.000 0.262 205 E C -1.478 175.231 176.600 0.181 0.000 1.038 205 E CA 0.093 56.548 56.400 0.091 0.000 0.921 205 E CB 1.321 31.052 29.700 0.051 0.000 0.950 205 E HN 0.159 nan 8.360 nan 0.000 0.438 206 F N 3.849 123.789 119.950 -0.017 0.000 2.949 206 F HA 0.202 4.729 4.527 0.000 0.000 0.376 206 F C -0.903 174.888 175.800 -0.015 0.000 1.205 206 F CA -0.583 57.406 58.000 -0.019 0.000 1.155 206 F CB 0.306 39.291 39.000 -0.025 0.000 1.495 206 F HN 0.434 nan 8.300 nan 0.000 0.551 207 N N 0.736 119.292 118.700 -0.240 0.000 3.039 207 N HA 0.429 5.169 4.740 0.000 0.000 0.257 207 N C 0.616 175.983 175.510 -0.238 0.000 1.497 207 N CA -0.614 52.312 53.050 -0.207 0.000 0.861 207 N CB 0.599 39.041 38.487 -0.075 0.000 1.479 207 N HN 0.215 nan 8.380 nan 0.000 0.547 208 G N -1.488 107.215 108.800 -0.162 0.000 2.653 208 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 208 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 208 G C -0.250 174.593 174.900 -0.096 0.000 1.138 208 G CA 0.577 45.598 45.100 -0.132 0.000 0.782 208 G HN 0.657 nan 8.290 nan 0.000 0.535 209 D N 0.422 120.771 120.400 -0.085 0.000 2.525 209 D HA 0.197 4.838 4.640 0.000 0.000 0.229 209 D C 0.906 177.175 176.300 -0.051 0.000 1.202 209 D CA -0.501 53.468 54.000 -0.052 0.000 0.828 209 D CB 0.535 41.315 40.800 -0.033 0.000 1.008 209 D HN 0.223 nan 8.370 nan 0.000 0.493 210 I N 1.369 121.852 120.570 -0.145 0.000 2.758 210 I HA -0.352 3.818 4.170 0.000 0.000 0.137 210 I C 0.632 176.688 176.117 -0.102 0.000 0.886 210 I CA 1.345 62.547 61.300 -0.163 0.000 2.766 210 I CB 0.221 38.025 38.000 -0.328 0.000 0.581 210 I HN 0.096 nan 8.210 nan 0.000 0.352 211 E N 6.253 126.412 120.200 -0.070 0.000 2.241 211 E HA 0.731 5.081 4.350 0.000 0.000 0.263 211 E C -1.491 175.089 176.600 -0.034 0.000 0.882 211 E CA -0.771 55.607 56.400 -0.036 0.000 0.769 211 E CB 1.588 31.285 29.700 -0.005 0.000 1.185 211 E HN 0.477 nan 8.360 nan 0.000 0.415 212 L N 3.495 124.695 121.223 -0.039 0.000 2.455 212 L HA 0.896 5.236 4.340 0.000 0.000 0.264 212 L C -1.676 175.151 176.870 -0.072 0.000 0.968 212 L CA -0.426 54.387 54.840 -0.045 0.000 0.827 212 L CB 1.757 43.783 42.059 -0.056 0.000 1.317 212 L HN 0.710 nan 8.230 nan 0.000 0.407 213 A N 4.201 126.963 122.820 -0.096 0.000 2.479 213 A HA 0.916 5.236 4.320 0.000 0.000 0.296 213 A C -1.226 176.220 177.584 -0.231 0.000 1.121 213 A CA -0.586 51.307 52.037 -0.241 0.000 0.743 213 A CB 1.779 20.563 19.000 -0.360 0.000 1.323 213 A HN 0.758 nan 8.150 nan 0.000 0.415 214 I N -1.995 118.375 120.570 -0.333 0.000 3.042 214 I HA 0.731 4.901 4.170 0.000 0.000 0.310 214 I C -1.296 174.707 176.117 -0.190 0.000 1.117 214 I CA -0.901 60.277 61.300 -0.203 0.000 1.003 214 I CB 2.053 39.963 38.000 -0.149 0.000 1.228 214 I HN 0.299 nan 8.210 nan 0.000 0.443 215 I N 3.088 123.636 120.570 -0.036 0.000 2.437 215 I HA 0.626 4.796 4.170 0.000 0.000 0.279 215 I C 0.406 176.604 176.117 0.134 0.000 1.028 215 I CA 0.013 61.390 61.300 0.127 0.000 1.142 215 I CB 0.119 38.300 38.000 0.301 0.000 1.266 215 I HN 1.030 nan 8.210 nan 0.000 0.461 216 G N 5.338 114.202 108.800 0.107 0.000 3.340 216 G HA2 0.320 4.280 3.960 0.000 0.000 0.176 216 G HA3 0.320 4.280 3.960 0.000 0.000 0.176 216 G C -0.513 174.468 174.900 0.135 0.000 1.103 216 G CA -0.213 44.936 45.100 0.081 0.000 0.779 216 G HN 0.357 nan 8.290 nan 0.000 0.673 217 D N 0.649 121.083 120.400 0.055 0.000 2.361 217 D HA 0.449 5.089 4.640 0.000 0.000 0.239 217 D C 1.053 177.359 176.300 0.010 0.000 1.200 217 D CA 1.370 55.385 54.000 0.024 0.000 0.915 217 D CB 0.441 41.248 40.800 0.012 0.000 1.170 217 D HN 0.946 nan 8.370 nan 0.000 0.444 218 G N 1.108 109.936 108.800 0.046 0.000 2.954 218 G HA2 -0.148 3.812 3.960 0.000 0.000 0.672 218 G HA3 -0.148 3.812 3.960 0.000 0.000 0.672 218 G C -2.509 172.420 174.900 0.049 0.000 1.598 218 G CA -0.909 44.218 45.100 0.045 0.000 1.063 218 G HN 0.443 nan 8.290 nan 0.000 0.584 219 P HA 0.202 nan 4.420 nan 0.000 0.271 219 P C 0.522 177.873 177.300 0.084 0.000 1.218 219 P CA -0.189 62.950 63.100 0.066 0.000 0.780 219 P CB 0.967 32.715 31.700 0.080 0.000 0.901 220 R N 1.115 121.678 120.500 0.104 0.000 2.254 220 R HA 0.141 4.482 4.340 0.000 0.000 0.195 220 R C 0.798 177.184 176.300 0.144 0.000 0.957 220 R CA 0.063 56.226 56.100 0.105 0.000 1.024 220 R CB -0.113 30.248 30.300 0.103 0.000 0.952 220 R HN 0.454 nan 8.270 nan 0.000 0.484 221 F N 1.952 121.923 119.950 0.035 0.000 2.427 221 F HA 0.241 4.768 4.527 0.000 0.000 0.352 221 F C 0.036 175.851 175.800 0.025 0.000 1.100 221 F CA -0.141 57.881 58.000 0.036 0.000 1.191 221 F CB 0.554 39.566 39.000 0.020 0.000 1.128 221 F HN -0.268 nan 8.300 nan 0.000 0.533 222 R N 6.063 126.159 120.500 -0.673 0.000 2.515 222 R HA 0.239 4.579 4.340 0.000 0.000 0.278 222 R C -1.644 174.326 176.300 -0.548 0.000 1.107 222 R CA -0.889 54.970 56.100 -0.401 0.000 0.945 222 R CB 1.365 31.573 30.300 -0.154 0.000 1.219 222 R HN 0.760 nan 8.270 nan 0.000 0.434 223 K N 5.153 125.373 120.400 -0.299 0.000 2.234 223 K HA 0.309 4.629 4.320 0.000 0.000 0.282 223 K C -0.272 176.271 176.600 -0.096 0.000 1.039 223 K CA -0.459 55.724 56.287 -0.172 0.000 0.928 223 K CB 0.774 33.294 32.500 0.034 0.000 1.039 223 K HN 0.508 nan 8.250 nan 0.000 0.470 224 L N 3.152 124.318 121.223 -0.094 0.000 2.436 224 L HA 0.146 4.486 4.340 0.000 0.000 0.265 224 L C 0.999 177.845 176.870 -0.041 0.000 1.168 224 L CA -0.353 54.448 54.840 -0.065 0.000 0.815 224 L CB 0.989 43.007 42.059 -0.068 0.000 1.109 224 L HN 0.800 nan 8.230 nan 0.000 0.462 225 T N -1.958 112.577 114.554 -0.032 0.000 2.899 225 T HA 0.075 4.425 4.350 0.000 0.000 0.284 225 T C 1.163 175.843 174.700 -0.032 0.000 1.004 225 T CA -0.224 61.862 62.100 -0.023 0.000 1.043 225 T CB 1.682 70.541 68.868 -0.015 0.000 1.013 225 T HN 0.625 nan 8.240 nan 0.000 0.518 226 S N 0.504 116.186 115.700 -0.029 0.000 2.372 226 S HA -0.267 4.203 4.470 0.000 0.000 0.227 226 S C 2.056 176.632 174.600 -0.039 0.000 1.044 226 S CA 2.154 60.330 58.200 -0.040 0.000 1.050 226 S CB -0.801 62.381 63.200 -0.031 0.000 0.901 226 S HN 0.861 nan 8.310 nan 0.000 0.447 227 Q N 1.077 120.861 119.800 -0.027 0.000 2.061 227 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 227 Q C 1.933 177.918 176.000 -0.025 0.000 0.984 227 Q CA 2.314 58.103 55.803 -0.023 0.000 0.846 227 Q CB -0.624 28.105 28.738 -0.015 0.000 0.902 227 Q HN 0.732 nan 8.270 nan 0.000 0.421 228 E N -0.401 119.783 120.200 -0.027 0.000 2.160 228 E HA -0.174 4.176 4.350 0.000 0.000 0.195 228 E C 1.958 178.539 176.600 -0.032 0.000 0.991 228 E CA 1.232 57.615 56.400 -0.027 0.000 0.810 228 E CB -0.158 29.524 29.700 -0.031 0.000 0.742 228 E HN 0.482 nan 8.360 nan 0.000 0.466 229 I N 1.295 121.837 120.570 -0.046 0.000 2.277 229 I HA -0.213 3.958 4.170 0.000 0.000 0.243 229 I C 1.948 178.030 176.117 -0.057 0.000 1.094 229 I CA 0.614 61.875 61.300 -0.064 0.000 1.393 229 I CB -0.340 37.598 38.000 -0.103 0.000 1.078 229 I HN 0.079 nan 8.210 nan 0.000 0.417 230 N N 1.212 119.882 118.700 -0.051 0.000 2.166 230 N HA -0.184 4.556 4.740 0.000 0.000 0.186 230 N C 1.349 176.853 175.510 -0.010 0.000 1.019 230 N CA 1.427 54.457 53.050 -0.034 0.000 0.856 230 N CB -0.483 37.987 38.487 -0.029 0.000 0.993 230 N HN 0.351 nan 8.380 nan 0.000 0.426 231 D N 0.941 121.336 120.400 -0.009 0.000 2.123 231 D HA -0.125 4.516 4.640 0.000 0.000 0.196 231 D C 1.927 178.236 176.300 0.014 0.000 0.992 231 D CA 0.945 54.946 54.000 0.001 0.000 0.833 231 D CB -0.218 40.579 40.800 -0.004 0.000 0.954 231 D HN 0.322 nan 8.370 nan 0.000 0.455 232 R N 0.046 120.556 120.500 0.017 0.000 2.148 232 R HA 0.085 4.425 4.340 0.000 0.000 0.223 232 R C 2.395 178.742 176.300 0.079 0.000 1.088 232 R CA 0.193 56.321 56.100 0.048 0.000 0.985 232 R CB -0.133 30.195 30.300 0.047 0.000 0.880 232 R HN 0.235 nan 8.270 nan 0.000 0.451 233 L N 0.555 121.808 121.223 0.051 0.000 2.376 233 L HA -0.110 4.230 4.340 0.000 0.000 0.219 233 L C 1.605 178.525 176.870 0.083 0.000 1.133 233 L CA 1.130 56.016 54.840 0.078 0.000 0.816 233 L CB -0.158 41.929 42.059 0.046 0.000 0.933 233 L HN 0.214 nan 8.230 nan 0.000 0.449 234 E N 0.066 120.302 120.200 0.059 0.000 2.358 234 E HA -0.026 4.324 4.350 0.000 0.000 0.195 234 E C 1.506 178.141 176.600 0.058 0.000 1.010 234 E CA 0.637 57.067 56.400 0.050 0.000 0.856 234 E CB 0.130 29.848 29.700 0.030 0.000 0.795 234 E HN 0.399 nan 8.360 nan 0.000 0.504 235 A N 1.151 124.017 122.820 0.077 0.000 2.545 235 A HA 0.142 4.462 4.320 0.000 0.000 0.277 235 A C 0.479 178.174 177.584 0.185 0.000 1.301 235 A CA -0.329 51.754 52.037 0.077 0.000 0.935 235 A CB 0.126 19.143 19.000 0.029 0.000 1.093 235 A HN 0.089 nan 8.150 nan 0.000 0.519 236 L N 0.000 121.338 121.223 0.192 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.977 54.840 0.228 0.000 0.813 236 L CB 0.000 42.137 42.059 0.131 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502