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 3gr2_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.450 177.584 -0.224 0.000 1.274 4 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 4 A CB 0.000 18.858 19.000 -0.237 0.000 0.831 5 P HA 0.058 nan 4.420 nan 0.000 0.265 5 P C 0.790 177.972 177.300 -0.198 0.000 1.187 5 P CA -0.038 62.912 63.100 -0.249 0.000 0.766 5 P CB 0.610 32.106 31.700 -0.340 0.000 0.820 6 Q N 2.747 122.475 119.800 -0.120 0.000 2.112 6 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 6 Q C 1.704 177.648 176.000 -0.094 0.000 0.987 6 Q CA 1.913 57.668 55.803 -0.079 0.000 0.858 6 Q CB -0.115 28.593 28.738 -0.050 0.000 0.905 6 Q HN 0.572 nan 8.270 nan 0.000 0.420 7 Q N -0.117 119.601 119.800 -0.136 0.000 2.170 7 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 7 Q C 2.075 177.972 176.000 -0.173 0.000 0.976 7 Q CA 1.376 57.093 55.803 -0.143 0.000 0.858 7 Q CB -0.632 28.014 28.738 -0.153 0.000 0.907 7 Q HN 0.521 nan 8.270 nan 0.000 0.433 8 I N 1.607 122.032 120.570 -0.241 0.000 2.193 8 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 8 I C 2.124 178.182 176.117 -0.098 0.000 1.084 8 I CA 1.019 62.196 61.300 -0.205 0.000 1.365 8 I CB -0.483 37.348 38.000 -0.282 0.000 1.064 8 I HN 0.151 nan 8.210 nan 0.000 0.410 9 N N 0.898 119.592 118.700 -0.011 0.000 2.094 9 N HA -0.252 4.488 4.740 -0.000 0.000 0.191 9 N C 1.522 177.045 175.510 0.021 0.000 1.023 9 N CA 1.941 55.031 53.050 0.068 0.000 0.857 9 N CB -0.532 38.004 38.487 0.082 0.000 1.013 9 N HN 0.399 nan 8.380 nan 0.000 0.426 10 D N 0.506 120.907 120.400 0.002 0.000 2.084 10 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 10 D C 1.933 178.238 176.300 0.009 0.000 0.990 10 D CA 0.600 54.615 54.000 0.026 0.000 0.826 10 D CB -0.210 40.589 40.800 -0.002 0.000 0.971 10 D HN 0.111 nan 8.370 nan 0.000 0.453 11 I N -0.246 120.299 120.570 -0.042 0.000 2.315 11 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 11 I C 2.070 178.153 176.117 -0.056 0.000 1.117 11 I CA 0.818 62.087 61.300 -0.050 0.000 1.404 11 I CB -0.110 37.850 38.000 -0.066 0.000 1.071 11 I HN -0.009 nan 8.210 nan 0.000 0.419 12 V N 0.096 119.939 119.914 -0.118 0.000 2.307 12 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 12 V C 2.538 178.659 176.094 0.045 0.000 1.045 12 V CA 2.251 64.450 62.300 -0.168 0.000 1.024 12 V CB -1.064 30.360 31.823 -0.665 0.000 0.651 12 V HN 0.530 nan 8.190 nan 0.000 0.449 13 H N 0.818 119.880 119.070 -0.012 0.000 2.353 13 H HA -0.087 4.468 4.556 -0.001 0.000 0.300 13 H C 2.423 177.788 175.328 0.062 0.000 1.090 13 H CA 1.849 57.961 56.048 0.107 0.000 1.327 13 H CB -0.105 29.707 29.762 0.083 0.000 1.383 13 H HN 0.239 nan 8.280 nan 0.000 0.508 14 R N -1.019 119.462 120.500 -0.031 0.000 2.148 14 R HA -0.040 4.299 4.340 -0.000 0.000 0.227 14 R C 1.680 177.933 176.300 -0.077 0.000 1.103 14 R CA 1.577 57.615 56.100 -0.103 0.000 0.983 14 R CB 0.116 30.382 30.300 -0.057 0.000 0.874 14 R HN 0.380 nan 8.270 nan 0.000 0.451 15 T N 0.568 115.095 114.554 -0.046 0.000 3.044 15 T HA 0.118 4.468 4.350 -0.000 0.000 0.237 15 T C 1.845 176.496 174.700 -0.082 0.000 1.001 15 T CA 0.231 62.306 62.100 -0.043 0.000 1.160 15 T CB 0.183 69.043 68.868 -0.014 0.000 0.889 15 T HN -0.039 nan 8.240 nan 0.000 0.442 16 I N 2.173 122.678 120.570 -0.107 0.000 2.333 16 I HA -0.058 4.112 4.170 -0.000 0.000 0.246 16 I C 2.596 178.457 176.117 -0.427 0.000 1.106 16 I CA 1.327 62.452 61.300 -0.291 0.000 1.411 16 I CB -1.815 35.927 38.000 -0.430 0.000 1.082 16 I HN 0.254 nan 8.210 nan 0.000 0.420 17 T N 2.285 116.709 114.554 -0.216 0.000 2.652 17 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 17 T C -0.254 174.342 174.700 -0.174 0.000 1.039 17 T CA 1.697 63.711 62.100 -0.142 0.000 1.153 17 T CB -1.479 67.547 68.868 0.262 0.000 0.863 17 T HN 0.233 nan 8.240 nan 0.000 0.428 18 P HA 0.001 nan 4.420 nan 0.000 0.217 18 P C 1.675 178.890 177.300 -0.141 0.000 1.150 18 P CA 0.462 63.489 63.100 -0.121 0.000 0.832 18 P CB -0.197 31.444 31.700 -0.099 0.000 0.787 19 L N -0.499 120.620 121.223 -0.173 0.000 2.013 19 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 19 L C 2.176 178.884 176.870 -0.269 0.000 1.073 19 L CA 1.879 56.604 54.840 -0.193 0.000 0.753 19 L CB -1.188 40.755 42.059 -0.193 0.000 0.890 19 L HN -0.137 nan 8.230 nan 0.000 0.432 20 I N -0.498 119.869 120.570 -0.339 0.000 2.208 20 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 20 I C 2.472 178.464 176.117 -0.209 0.000 1.097 20 I CA 1.188 62.288 61.300 -0.333 0.000 1.363 20 I CB -0.477 37.272 38.000 -0.418 0.000 1.051 20 I HN 0.339 nan 8.210 nan 0.000 0.413 21 E N 0.614 120.719 120.200 -0.159 0.000 2.051 21 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 21 E C 2.183 178.729 176.600 -0.089 0.000 0.991 21 E CA 1.326 57.667 56.400 -0.098 0.000 0.799 21 E CB -0.397 29.261 29.700 -0.070 0.000 0.748 21 E HN 0.596 nan 8.360 nan 0.000 0.449 22 Q N 0.123 119.865 119.800 -0.096 0.000 2.124 22 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 22 Q C 1.913 177.871 176.000 -0.070 0.000 0.977 22 Q CA 1.071 56.832 55.803 -0.071 0.000 0.850 22 Q CB 0.092 28.793 28.738 -0.062 0.000 0.901 22 Q HN 0.167 nan 8.270 nan 0.000 0.429 23 Q N -0.005 119.725 119.800 -0.118 0.000 2.356 23 Q HA 0.085 4.425 4.340 -0.000 0.000 0.205 23 Q C -0.360 175.582 176.000 -0.095 0.000 0.901 23 Q CA 0.189 55.925 55.803 -0.112 0.000 0.938 23 Q CB 0.725 29.312 28.738 -0.251 0.000 1.081 23 Q HN 0.276 nan 8.270 nan 0.000 0.517 24 K N 0.813 121.155 120.400 -0.098 0.000 3.150 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 24 K C -0.597 175.954 176.600 -0.082 0.000 1.028 24 K CA 0.231 56.473 56.287 -0.075 0.000 0.753 24 K CB -2.015 30.460 32.500 -0.042 0.000 1.288 24 K HN 0.241 nan 8.250 nan 0.000 0.473 25 I N 0.973 121.467 120.570 -0.128 0.000 2.396 25 I HA 0.035 4.205 4.170 -0.000 0.000 0.289 25 I C -0.959 175.126 176.117 -0.054 0.000 1.056 25 I CA -2.161 59.075 61.300 -0.107 0.000 1.365 25 I CB 0.834 38.709 38.000 -0.209 0.000 1.407 25 I HN 0.013 nan 8.210 nan 0.000 0.509 26 P HA -0.030 nan 4.420 nan 0.000 0.216 26 P C 0.402 177.746 177.300 0.074 0.000 1.153 26 P CA 0.577 63.658 63.100 -0.032 0.000 0.848 26 P CB 0.275 31.872 31.700 -0.173 0.000 0.787 27 G N -1.495 107.408 108.800 0.172 0.000 2.706 27 G HA2 0.653 4.613 3.960 -0.000 0.000 0.297 27 G HA3 0.653 4.613 3.960 -0.000 0.000 0.297 27 G C -1.950 173.187 174.900 0.396 0.000 1.403 27 G CA -0.340 44.935 45.100 0.292 0.000 0.954 27 G HN 0.019 nan 8.290 nan 0.000 0.500 28 M N 1.321 121.190 119.600 0.448 0.000 2.413 28 M HA 0.788 5.268 4.480 -0.000 0.000 0.287 28 M C -1.220 175.403 176.300 0.538 0.000 1.186 28 M CA -0.315 55.216 55.300 0.385 0.000 0.927 28 M CB 2.244 34.922 32.600 0.130 0.000 1.715 28 M HN 1.226 nan 8.290 nan 0.000 0.478 29 A N 3.450 126.452 122.820 0.303 0.000 2.386 29 A HA 0.924 5.244 4.320 -0.000 0.000 0.311 29 A C -1.684 176.108 177.584 0.347 0.000 1.068 29 A CA -0.670 51.591 52.037 0.373 0.000 0.743 29 A CB 1.691 20.868 19.000 0.294 0.000 1.258 29 A HN 0.738 nan 8.150 nan 0.000 0.429 30 V N 0.885 121.120 119.914 0.534 0.000 2.709 30 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 30 V C 0.095 176.525 176.094 0.561 0.000 1.062 30 V CA -0.262 62.345 62.300 0.510 0.000 0.901 30 V CB 1.818 33.988 31.823 0.578 0.000 1.003 30 V HN 1.392 nan 8.190 nan 0.000 0.425 31 A N 4.039 127.113 122.820 0.424 0.000 2.331 31 A HA 0.882 5.202 4.320 -0.000 0.000 0.320 31 A C -1.011 176.738 177.584 0.276 0.000 1.138 31 A CA -0.563 51.666 52.037 0.319 0.000 0.790 31 A CB 1.683 20.843 19.000 0.266 0.000 1.206 31 A HN 0.670 nan 8.150 nan 0.000 0.470 32 V N 4.255 124.347 119.914 0.296 0.000 2.417 32 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 32 V C -0.463 175.759 176.094 0.213 0.000 1.024 32 V CA -0.495 61.968 62.300 0.272 0.000 0.861 32 V CB 1.436 33.463 31.823 0.340 0.000 0.985 32 V HN 0.718 nan 8.190 nan 0.000 0.436 33 I N 5.572 126.226 120.570 0.139 0.000 2.304 33 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 33 I C -0.745 175.483 176.117 0.185 0.000 1.018 33 I CA -0.300 61.053 61.300 0.088 0.000 1.260 33 I CB 0.731 38.718 38.000 -0.021 0.000 1.390 33 I HN 0.647 nan 8.210 nan 0.000 0.475 34 Y N 5.848 126.221 120.300 0.121 0.000 2.361 34 Y HA 0.267 4.816 4.550 -0.001 0.000 0.337 34 Y C 0.540 176.496 175.900 0.093 0.000 0.965 34 Y CA -0.646 57.524 58.100 0.116 0.000 1.091 34 Y CB 1.232 39.789 38.460 0.162 0.000 1.182 34 Y HN 0.655 nan 8.280 nan 0.000 0.450 35 Q N 4.596 124.113 119.800 -0.471 0.000 2.434 35 Q HA -0.276 4.064 4.340 -0.000 0.000 0.299 35 Q C 1.140 177.051 176.000 -0.149 0.000 1.286 35 Q CA 1.273 56.872 55.803 -0.341 0.000 0.872 35 Q CB -1.458 27.052 28.738 -0.380 0.000 1.193 35 Q HN 1.359 nan 8.270 nan 0.000 0.466 36 G N -0.877 107.850 108.800 -0.121 0.000 2.212 36 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.266 36 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.266 36 G C 0.032 174.877 174.900 -0.092 0.000 0.978 36 G CA 0.737 45.774 45.100 -0.105 0.000 0.632 36 G HN 0.296 nan 8.290 nan 0.000 0.537 37 K N 1.384 121.745 120.400 -0.065 0.000 2.138 37 K HA 0.507 4.826 4.320 -0.000 0.000 0.263 37 K C -2.738 173.667 176.600 -0.324 0.000 0.965 37 K CA -1.846 54.336 56.287 -0.174 0.000 0.868 37 K CB 2.751 35.153 32.500 -0.164 0.000 1.083 37 K HN 0.105 nan 8.250 nan 0.000 0.443 38 P HA 0.249 nan 4.420 nan 0.000 0.288 38 P C -1.470 175.160 177.300 -1.117 0.000 1.267 38 P CA -0.378 62.346 63.100 -0.628 0.000 0.815 38 P CB 0.521 31.917 31.700 -0.507 0.000 0.989 39 Y N 1.194 121.162 120.300 -0.553 0.000 2.421 39 Y HA 0.458 5.007 4.550 -0.001 0.000 0.339 39 Y C -0.202 175.232 175.900 -0.776 0.000 0.996 39 Y CA -0.596 57.158 58.100 -0.577 0.000 1.046 39 Y CB 1.839 40.152 38.460 -0.245 0.000 1.226 39 Y HN 0.278 nan 8.280 nan 0.000 0.445 40 Y N 2.340 122.380 120.300 -0.433 0.000 2.468 40 Y HA 0.730 5.280 4.550 0.001 0.000 0.342 40 Y C -1.036 174.378 175.900 -0.810 0.000 1.021 40 Y CA -1.688 56.186 58.100 -0.376 0.000 1.079 40 Y CB 1.467 39.836 38.460 -0.151 0.000 1.226 40 Y HN 0.379 nan 8.280 nan 0.000 0.460 41 F N 0.130 120.183 119.950 0.172 0.000 2.581 41 F HA 0.629 5.155 4.527 -0.000 0.000 0.311 41 F C -0.343 175.350 175.800 -0.177 0.000 1.113 41 F CA -0.968 56.949 58.000 -0.137 0.000 0.935 41 F CB 2.356 41.273 39.000 -0.139 0.000 1.232 41 F HN 0.409 nan 8.300 nan 0.000 0.445 42 T N -1.350 113.028 114.554 -0.294 0.000 2.906 42 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 42 T C -1.542 173.001 174.700 -0.263 0.000 1.061 42 T CA -0.730 61.341 62.100 -0.048 0.000 1.000 42 T CB 1.952 70.861 68.868 0.068 0.000 1.103 42 T HN 0.615 nan 8.240 nan 0.000 0.486 43 W N 0.379 121.757 121.300 0.129 0.000 3.127 43 W HA 0.499 5.159 4.660 -0.001 0.000 0.330 43 W C 0.791 177.322 176.519 0.019 0.000 1.187 43 W CA -0.211 57.170 57.345 0.059 0.000 1.198 43 W CB 1.783 31.278 29.460 0.059 0.000 1.408 43 W HN 1.402 nan 8.180 nan 0.000 0.529 44 G N 1.444 110.306 108.800 0.104 0.000 2.569 44 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.259 44 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.259 44 G C -1.496 173.316 174.900 -0.147 0.000 1.263 44 G CA -0.256 44.756 45.100 -0.147 0.000 0.928 44 G HN 0.552 nan 8.290 nan 0.000 0.572 45 Y N 0.271 120.654 120.300 0.138 0.000 2.377 45 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 45 Y C 1.398 177.396 175.900 0.163 0.000 1.011 45 Y CA -0.359 57.815 58.100 0.122 0.000 1.093 45 Y CB 1.947 40.445 38.460 0.064 0.000 1.201 45 Y HN 0.800 nan 8.280 nan 0.000 0.455 46 A N 1.148 124.172 122.820 0.339 0.000 1.929 46 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 46 A C 0.353 178.139 177.584 0.337 0.000 1.176 46 A CA 1.415 53.598 52.037 0.242 0.000 0.628 46 A CB 0.010 19.090 19.000 0.134 0.000 0.816 46 A HN 0.680 nan 8.150 nan 0.000 0.444 47 D N -1.105 119.483 120.400 0.313 0.000 2.542 47 D HA 0.433 5.073 4.640 -0.000 0.000 0.252 47 D C 0.675 177.026 176.300 0.086 0.000 1.222 47 D CA -0.440 53.741 54.000 0.301 0.000 0.895 47 D CB 0.874 41.831 40.800 0.260 0.000 1.207 47 D HN 0.158 nan 8.370 nan 0.000 0.558 48 I N 2.255 122.878 120.570 0.089 0.000 2.163 48 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 48 I C 2.428 178.402 176.117 -0.239 0.000 1.081 48 I CA 1.125 62.338 61.300 -0.146 0.000 1.353 48 I CB -0.074 37.794 38.000 -0.220 0.000 1.054 48 I HN 0.436 nan 8.210 nan 0.000 0.407 49 A N 0.743 123.482 122.820 -0.134 0.000 1.902 49 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 49 A C 2.240 179.731 177.584 -0.155 0.000 1.181 49 A CA 1.596 53.548 52.037 -0.141 0.000 0.623 49 A CB -0.420 18.504 19.000 -0.127 0.000 0.818 49 A HN 0.341 nan 8.150 nan 0.000 0.443 50 K N -0.774 119.545 120.400 -0.135 0.000 2.459 50 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 50 K C -0.286 176.202 176.600 -0.187 0.000 1.030 50 K CA 0.382 56.603 56.287 -0.109 0.000 1.026 50 K CB 0.036 32.520 32.500 -0.028 0.000 0.809 50 K HN 0.434 nan 8.250 nan 0.000 0.504 51 K N 1.599 121.754 120.400 -0.409 0.000 3.077 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.264 51 K C -0.815 175.622 176.600 -0.271 0.000 1.008 51 K CA 0.441 56.253 56.287 -0.791 0.000 0.740 51 K CB -0.920 31.256 32.500 -0.539 0.000 1.273 51 K HN 0.131 nan 8.250 nan 0.000 0.477 52 Q N 0.459 120.215 119.800 -0.074 0.000 2.294 52 Q HA 0.227 4.566 4.340 -0.000 0.000 0.257 52 Q C -2.152 174.031 176.000 0.305 0.000 0.955 52 Q CA -2.188 53.686 55.803 0.119 0.000 0.936 52 Q CB 0.730 29.531 28.738 0.105 0.000 1.188 52 Q HN 0.150 nan 8.270 nan 0.000 0.420 53 P HA 0.081 nan 4.420 nan 0.000 0.274 53 P C -0.241 177.188 177.300 0.214 0.000 1.231 53 P CA -0.404 62.875 63.100 0.298 0.000 0.790 53 P CB 0.828 32.640 31.700 0.187 0.000 0.951 54 V N 2.501 122.549 119.914 0.222 0.000 2.599 54 V HA 0.168 4.288 4.120 -0.000 0.000 0.300 54 V C 1.326 177.526 176.094 0.176 0.000 1.034 54 V CA 0.838 63.282 62.300 0.239 0.000 1.115 54 V CB -0.053 31.995 31.823 0.376 0.000 0.934 54 V HN 0.878 nan 8.190 nan 0.000 0.485 55 T N 1.966 116.609 114.554 0.148 0.000 2.773 55 T HA 0.337 4.687 4.350 -0.000 0.000 0.278 55 T C 0.528 175.268 174.700 0.067 0.000 1.011 55 T CA -0.778 61.369 62.100 0.077 0.000 1.014 55 T CB 1.625 70.512 68.868 0.031 0.000 1.293 55 T HN 0.317 nan 8.240 nan 0.000 0.554 56 Q N 0.083 119.861 119.800 -0.036 0.000 2.291 56 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 56 Q C 1.982 177.920 176.000 -0.103 0.000 0.970 56 Q CA 1.480 57.205 55.803 -0.131 0.000 0.876 56 Q CB -0.454 28.125 28.738 -0.265 0.000 0.935 56 Q HN 0.807 nan 8.270 nan 0.000 0.455 57 Q N -0.271 119.478 119.800 -0.085 0.000 2.424 57 Q HA 0.082 4.421 4.340 -0.000 0.000 0.204 57 Q C 0.063 176.037 176.000 -0.042 0.000 0.933 57 Q CA 0.219 55.940 55.803 -0.137 0.000 0.929 57 Q CB 0.262 28.909 28.738 -0.152 0.000 1.037 57 Q HN 0.074 nan 8.270 nan 0.000 0.511 58 T N 2.198 116.780 114.554 0.047 0.000 2.817 58 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 58 T C -0.129 174.622 174.700 0.086 0.000 0.958 58 T CA -0.058 62.070 62.100 0.046 0.000 1.157 58 T CB 0.282 69.176 68.868 0.042 0.000 0.898 58 T HN 0.077 nan 8.240 nan 0.000 0.536 59 L N 4.393 125.630 121.223 0.025 0.000 2.290 59 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 59 L C -0.240 176.647 176.870 0.027 0.000 1.078 59 L CA -0.303 54.573 54.840 0.060 0.000 0.815 59 L CB 0.161 42.189 42.059 -0.051 0.000 1.162 59 L HN 0.512 nan 8.230 nan 0.000 0.435 60 F N 0.540 120.554 119.950 0.107 0.000 2.507 60 F HA 0.383 4.911 4.527 0.001 0.000 0.327 60 F C 0.533 176.145 175.800 -0.314 0.000 1.068 60 F CA -0.881 57.149 58.000 0.050 0.000 0.965 60 F CB 1.292 40.456 39.000 0.273 0.000 1.192 60 F HN 0.410 nan 8.300 nan 0.000 0.476 61 E N 2.675 122.386 120.200 -0.814 0.000 2.257 61 E HA 0.132 4.482 4.350 -0.000 0.000 0.278 61 E C 0.543 177.073 176.600 -0.117 0.000 1.049 61 E CA -0.027 56.062 56.400 -0.518 0.000 0.876 61 E CB 0.784 30.064 29.700 -0.699 0.000 1.035 61 E HN 0.620 nan 8.360 nan 0.000 0.419 62 L N 2.945 124.176 121.223 0.013 0.000 2.313 62 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 62 L C 1.489 178.463 176.870 0.173 0.000 1.119 62 L CA 0.625 55.542 54.840 0.129 0.000 0.809 62 L CB -0.831 41.309 42.059 0.135 0.000 0.933 62 L HN 0.919 nan 8.230 nan 0.000 0.449 63 G N 0.442 109.343 108.800 0.169 0.000 2.611 63 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.301 63 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.301 63 G C 0.819 175.869 174.900 0.250 0.000 1.233 63 G CA 0.416 45.651 45.100 0.226 0.000 0.993 63 G HN 0.249 nan 8.290 nan 0.000 0.553 64 S N 0.074 115.920 115.700 0.243 0.000 2.547 64 S HA 0.076 4.546 4.470 -0.000 0.000 0.235 64 S C 2.278 177.013 174.600 0.224 0.000 0.980 64 S CA 1.215 59.575 58.200 0.266 0.000 0.941 64 S CB 0.074 63.464 63.200 0.317 0.000 0.763 64 S HN 0.763 nan 8.310 nan 0.000 0.532 65 V N 1.934 121.969 119.914 0.202 0.000 2.720 65 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 65 V C 2.184 178.399 176.094 0.201 0.000 1.082 65 V CA 1.468 63.870 62.300 0.170 0.000 1.101 65 V CB -0.936 31.014 31.823 0.212 0.000 0.693 65 V HN 0.468 nan 8.190 nan 0.000 0.479 66 S N -0.116 115.731 115.700 0.245 0.000 2.400 66 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 66 S C 1.916 176.674 174.600 0.264 0.000 1.025 66 S CA 1.413 59.786 58.200 0.290 0.000 0.993 66 S CB -0.292 63.015 63.200 0.178 0.000 0.808 66 S HN 0.646 nan 8.310 nan 0.000 0.478 67 K N 0.868 121.380 120.400 0.186 0.000 2.280 67 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 67 K C 2.462 179.094 176.600 0.054 0.000 1.047 67 K CA 1.561 57.941 56.287 0.155 0.000 0.942 67 K CB -0.447 32.171 32.500 0.195 0.000 0.739 67 K HN 0.632 nan 8.250 nan 0.000 0.457 68 T N -1.250 113.237 114.554 -0.111 0.000 2.857 68 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 68 T C 1.749 176.438 174.700 -0.019 0.000 1.048 68 T CA 0.784 62.633 62.100 -0.419 0.000 1.139 68 T CB -0.359 67.825 68.868 -1.140 0.000 0.874 68 T HN 0.025 nan 8.240 nan 0.000 0.455 69 F N 2.169 122.152 119.950 0.055 0.000 2.146 69 F HA 0.042 4.570 4.527 0.002 0.000 0.298 69 F C 3.034 178.869 175.800 0.058 0.000 1.096 69 F CA 1.380 59.361 58.000 -0.032 0.000 1.275 69 F CB -1.153 37.708 39.000 -0.231 0.000 1.008 69 F HN 0.133 nan 8.300 nan 0.000 0.480 70 T N -0.479 114.255 114.554 0.301 0.000 2.746 70 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 70 T C 2.370 177.250 174.700 0.301 0.000 1.039 70 T CA 1.446 63.738 62.100 0.321 0.000 1.142 70 T CB -1.059 68.008 68.868 0.333 0.000 0.866 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 G N 0.917 109.864 108.800 0.245 0.000 2.446 71 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 71 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 71 G C 1.703 176.756 174.900 0.255 0.000 1.168 71 G CA 0.868 46.108 45.100 0.234 0.000 0.771 71 G HN 0.437 nan 8.290 nan 0.000 0.551 72 V N 0.510 120.581 119.914 0.262 0.000 2.358 72 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 72 V C 2.674 178.876 176.094 0.181 0.000 1.047 72 V CA 1.492 63.955 62.300 0.271 0.000 1.035 72 V CB -0.302 31.780 31.823 0.432 0.000 0.658 72 V HN 0.339 nan 8.190 nan 0.000 0.452 73 L N 1.269 122.568 121.223 0.126 0.000 2.046 73 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 73 L C 2.343 179.211 176.870 -0.003 0.000 1.077 73 L CA 2.448 57.282 54.840 -0.010 0.000 0.747 73 L CB -1.248 40.717 42.059 -0.157 0.000 0.896 73 L HN 0.278 nan 8.230 nan 0.000 0.432 74 G N -1.190 107.664 108.800 0.089 0.000 2.421 74 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 74 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 74 G C 1.537 176.531 174.900 0.157 0.000 1.171 74 G CA 0.595 45.766 45.100 0.119 0.000 0.775 74 G HN 0.592 nan 8.290 nan 0.000 0.543 75 G N 0.660 109.569 108.800 0.182 0.000 2.440 75 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 75 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 75 G C 1.461 176.413 174.900 0.087 0.000 1.154 75 G CA 1.432 46.619 45.100 0.145 0.000 0.767 75 G HN 0.513 nan 8.290 nan 0.000 0.552 76 D N 0.451 120.888 120.400 0.062 0.000 2.144 76 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 76 D C 2.652 178.949 176.300 -0.004 0.000 0.984 76 D CA 1.441 55.454 54.000 0.023 0.000 0.834 76 D CB -0.263 40.539 40.800 0.003 0.000 0.955 76 D HN 0.254 nan 8.370 nan 0.000 0.465 77 A N -0.075 122.730 122.820 -0.025 0.000 1.930 77 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 77 A C 2.285 179.856 177.584 -0.022 0.000 1.175 77 A CA 0.975 52.981 52.037 -0.053 0.000 0.627 77 A CB -0.701 18.229 19.000 -0.116 0.000 0.815 77 A HN 0.376 nan 8.150 nan 0.000 0.443 78 I N -0.103 120.475 120.570 0.013 0.000 2.179 78 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 78 I C 2.949 179.085 176.117 0.033 0.000 1.088 78 I CA 1.124 62.447 61.300 0.037 0.000 1.357 78 I CB -0.361 37.683 38.000 0.073 0.000 1.051 78 I HN 0.325 nan 8.210 nan 0.000 0.409 79 A N 0.806 123.645 122.820 0.032 0.000 1.940 79 A HA -0.192 4.127 4.320 -0.000 0.000 0.219 79 A C 2.327 179.919 177.584 0.012 0.000 1.176 79 A CA 1.482 53.533 52.037 0.024 0.000 0.631 79 A CB -0.596 18.418 19.000 0.024 0.000 0.814 79 A HN 0.349 nan 8.150 nan 0.000 0.446 80 R N -1.324 119.178 120.500 0.003 0.000 2.316 80 R HA 0.119 4.458 4.340 -0.000 0.000 0.202 80 R C 1.321 177.623 176.300 0.003 0.000 1.029 80 R CA 0.517 56.615 56.100 -0.004 0.000 1.018 80 R CB -0.280 30.009 30.300 -0.019 0.000 0.888 80 R HN 0.714 nan 8.270 nan 0.000 0.471 81 G N 1.112 109.919 108.800 0.013 0.000 2.153 81 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 81 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 81 G C 0.499 175.418 174.900 0.031 0.000 0.994 81 G CA 0.653 45.767 45.100 0.025 0.000 0.698 81 G HN 0.462 nan 8.290 nan 0.000 0.521 82 E N -0.702 119.507 120.200 0.015 0.000 2.170 82 E HA 0.243 4.593 4.350 -0.000 0.000 0.191 82 E C 1.535 178.161 176.600 0.044 0.000 0.981 82 E CA 1.115 57.526 56.400 0.018 0.000 0.830 82 E CB 0.183 29.866 29.700 -0.028 0.000 0.775 82 E HN 0.903 nan 8.360 nan 0.000 0.470 83 I N -2.483 118.088 120.570 0.002 0.000 3.074 83 I HA 0.493 4.663 4.170 -0.000 0.000 0.310 83 I C -1.258 174.903 176.117 0.072 0.000 1.153 83 I CA -1.253 60.044 61.300 -0.006 0.000 0.993 83 I CB 2.258 40.078 38.000 -0.301 0.000 1.237 83 I HN -0.353 nan 8.210 nan 0.000 0.443 84 K N 2.897 123.384 120.400 0.145 0.000 2.378 84 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 84 K C 0.015 176.695 176.600 0.133 0.000 0.931 84 K CA -0.762 55.601 56.287 0.127 0.000 0.794 84 K CB 2.911 35.488 32.500 0.129 0.000 1.181 84 K HN 0.620 nan 8.250 nan 0.000 0.425 85 L N 1.125 122.405 121.223 0.094 0.000 2.362 85 L HA -0.153 4.186 4.340 -0.000 0.000 0.219 85 L C 1.965 178.863 176.870 0.047 0.000 1.134 85 L CA 1.212 56.088 54.840 0.060 0.000 0.807 85 L CB -0.256 41.788 42.059 -0.026 0.000 0.927 85 L HN 0.712 nan 8.230 nan 0.000 0.447 86 S N -2.749 112.991 115.700 0.067 0.000 2.527 86 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 86 S C 0.609 175.268 174.600 0.098 0.000 0.985 86 S CA -0.242 57.993 58.200 0.060 0.000 0.921 86 S CB -0.288 62.946 63.200 0.057 0.000 0.772 86 S HN 0.216 nan 8.310 nan 0.000 0.529 87 D N 3.897 124.391 120.400 0.156 0.000 2.382 87 D HA 0.345 4.985 4.640 -0.000 0.000 0.245 87 D C -2.585 173.842 176.300 0.212 0.000 1.120 87 D CA -1.652 52.465 54.000 0.195 0.000 0.890 87 D CB 0.825 41.826 40.800 0.335 0.000 1.201 87 D HN 0.153 nan 8.370 nan 0.000 0.433 88 P HA 0.024 nan 4.420 nan 0.000 0.269 88 P C 0.804 178.239 177.300 0.224 0.000 1.209 88 P CA -0.057 63.152 63.100 0.181 0.000 0.776 88 P CB 0.534 32.305 31.700 0.119 0.000 0.876 89 T N 0.431 115.147 114.554 0.269 0.000 2.737 89 T HA -0.176 4.173 4.350 -0.000 0.000 0.269 89 T C 1.677 176.482 174.700 0.175 0.000 1.040 89 T CA 2.382 64.637 62.100 0.257 0.000 1.142 89 T CB -1.061 67.959 68.868 0.254 0.000 0.861 89 T HN 0.641 nan 8.240 nan 0.000 0.456 90 T N 0.427 115.040 114.554 0.098 0.000 2.929 90 T HA -0.040 4.310 4.350 -0.000 0.000 0.271 90 T C 1.794 176.483 174.700 -0.019 0.000 1.085 90 T CA 1.150 63.260 62.100 0.017 0.000 1.125 90 T CB -0.249 68.626 68.868 0.013 0.000 0.874 90 T HN 0.391 nan 8.240 nan 0.000 0.494 91 K N 0.366 120.704 120.400 -0.103 0.000 2.103 91 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 91 K C 1.274 177.621 176.600 -0.421 0.000 1.048 91 K CA 1.477 57.553 56.287 -0.352 0.000 0.930 91 K CB -0.221 31.900 32.500 -0.631 0.000 0.716 91 K HN 0.598 nan 8.250 nan 0.000 0.444 92 Y N -2.729 117.606 120.300 0.059 0.000 2.458 92 Y HA 0.109 4.659 4.550 -0.000 0.000 0.256 92 Y C 0.216 176.176 175.900 0.099 0.000 1.159 92 Y CA -0.660 57.464 58.100 0.040 0.000 1.261 92 Y CB 0.519 38.975 38.460 -0.008 0.000 1.119 92 Y HN 0.131 nan 8.280 nan 0.000 0.524 93 W N 3.709 125.002 121.300 -0.012 0.000 2.036 93 W HA 0.400 5.060 4.660 -0.001 0.000 0.294 93 W C -2.398 174.066 176.519 -0.092 0.000 0.948 93 W CA -3.628 53.673 57.345 -0.073 0.000 1.774 93 W CB 0.915 30.286 29.460 -0.147 0.000 1.950 93 W HN -0.158 nan 8.180 nan 0.000 0.384 94 P HA -0.200 nan 4.420 nan 0.000 0.221 94 P C 0.804 178.055 177.300 -0.082 0.000 1.145 94 P CA 1.729 64.830 63.100 0.003 0.000 0.795 94 P CB 0.507 32.218 31.700 0.019 0.000 0.775 95 E N -0.539 119.592 120.200 -0.114 0.000 2.347 95 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 95 E C 0.813 177.132 176.600 -0.469 0.000 1.008 95 E CA 0.196 56.461 56.400 -0.225 0.000 0.852 95 E CB -0.765 28.869 29.700 -0.110 0.000 0.783 95 E HN 0.150 nan 8.360 nan 0.000 0.505 96 L N 1.741 122.529 121.223 -0.725 0.000 2.395 96 L HA 0.112 4.452 4.340 -0.000 0.000 0.268 96 L C 0.703 177.342 176.870 -0.385 0.000 1.223 96 L CA 0.406 54.765 54.840 -0.801 0.000 1.093 96 L CB -0.175 41.174 42.059 -1.184 0.000 1.349 96 L HN 0.046 nan 8.230 nan 0.000 0.427 97 T N -0.280 114.138 114.554 -0.227 0.000 3.022 97 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 97 T C 0.913 175.621 174.700 0.013 0.000 1.060 97 T CA 0.229 62.280 62.100 -0.082 0.000 1.013 97 T CB 0.029 68.857 68.868 -0.068 0.000 0.982 97 T HN 0.529 nan 8.240 nan 0.000 0.508 98 A N 2.723 125.580 122.820 0.062 0.000 2.531 98 A HA 0.298 4.618 4.320 -0.000 0.000 0.236 98 A C 1.670 179.373 177.584 0.198 0.000 1.062 98 A CA 0.018 52.144 52.037 0.148 0.000 0.760 98 A CB 0.249 19.384 19.000 0.224 0.000 0.995 98 A HN 0.669 nan 8.150 nan 0.000 0.501 99 K N 1.864 122.325 120.400 0.100 0.000 2.063 99 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 99 K C 1.590 178.231 176.600 0.069 0.000 1.048 99 K CA 1.660 57.989 56.287 0.071 0.000 0.928 99 K CB -0.236 32.276 32.500 0.020 0.000 0.713 99 K HN 0.798 nan 8.250 nan 0.000 0.442 100 Q N 0.518 120.319 119.800 0.002 0.000 2.368 100 Q HA -0.188 4.152 4.340 -0.000 0.000 0.210 100 Q C 0.995 176.921 176.000 -0.123 0.000 0.982 100 Q CA 1.474 57.191 55.803 -0.144 0.000 0.884 100 Q CB -0.515 28.014 28.738 -0.349 0.000 0.933 100 Q HN 0.648 nan 8.270 nan 0.000 0.460 101 W N 1.563 122.915 121.300 0.087 0.000 3.139 101 W HA 0.176 4.835 4.660 -0.001 0.000 0.260 101 W C 0.152 176.736 176.519 0.108 0.000 1.312 101 W CA -0.666 56.760 57.345 0.134 0.000 1.606 101 W CB 0.216 29.737 29.460 0.102 0.000 1.118 101 W HN -0.027 nan 8.180 nan 0.000 0.675 102 N N 0.882 119.727 118.700 0.241 0.000 2.440 102 N HA 0.185 4.925 4.740 -0.000 0.000 0.265 102 N C 1.076 176.682 175.510 0.160 0.000 1.239 102 N CA 1.589 54.742 53.050 0.172 0.000 0.909 102 N CB 0.658 39.210 38.487 0.108 0.000 1.066 102 N HN 0.258 nan 8.380 nan 0.000 0.474 103 G N 1.810 110.724 108.800 0.190 0.000 2.175 103 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 103 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 103 G C 0.091 175.177 174.900 0.309 0.000 0.982 103 G CA -0.400 44.826 45.100 0.209 0.000 0.641 103 G HN 0.551 nan 8.290 nan 0.000 0.527 104 I N 2.932 123.709 120.570 0.345 0.000 2.297 104 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 104 I C 1.132 177.548 176.117 0.497 0.000 1.033 104 I CA 0.097 61.689 61.300 0.487 0.000 1.253 104 I CB 1.113 39.370 38.000 0.429 0.000 1.396 104 I HN 0.295 nan 8.210 nan 0.000 0.476 105 T N 2.943 117.801 114.554 0.507 0.000 2.923 105 T HA 0.466 4.815 4.350 -0.000 0.000 0.281 105 T C 1.211 176.030 174.700 0.199 0.000 0.995 105 T CA -0.874 61.359 62.100 0.223 0.000 0.985 105 T CB 1.472 70.341 68.868 0.002 0.000 1.114 105 T HN 0.408 nan 8.240 nan 0.000 0.548 106 L N 0.257 121.592 121.223 0.187 0.000 2.131 106 L HA -0.013 4.326 4.340 -0.000 0.000 0.210 106 L C 2.555 179.438 176.870 0.021 0.000 1.092 106 L CA 0.881 55.852 54.840 0.218 0.000 0.759 106 L CB -0.807 41.424 42.059 0.287 0.000 0.903 106 L HN 0.602 nan 8.230 nan 0.000 0.435 107 L N -0.234 120.936 121.223 -0.089 0.000 2.012 107 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 107 L C 2.425 179.243 176.870 -0.087 0.000 1.073 107 L CA 1.977 56.696 54.840 -0.202 0.000 0.748 107 L CB -0.613 41.335 42.059 -0.186 0.000 0.891 107 L HN 0.233 nan 8.230 nan 0.000 0.431 108 H N -1.021 118.114 119.070 0.109 0.000 2.319 108 H HA -0.182 4.373 4.556 -0.001 0.000 0.299 108 H C 2.249 177.578 175.328 0.003 0.000 1.092 108 H CA 1.797 57.900 56.048 0.092 0.000 1.302 108 H CB -0.233 29.612 29.762 0.138 0.000 1.373 108 H HN 0.323 nan 8.280 nan 0.000 0.497 109 L N 0.152 121.464 121.223 0.149 0.000 2.012 109 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 109 L C 2.860 179.655 176.870 -0.125 0.000 1.073 109 L CA 0.929 55.823 54.840 0.090 0.000 0.748 109 L CB -0.543 41.640 42.059 0.206 0.000 0.891 109 L HN 0.361 nan 8.230 nan 0.000 0.431 110 A N -0.299 122.264 122.820 -0.428 0.000 1.972 110 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 110 A C 2.097 179.251 177.584 -0.716 0.000 1.169 110 A CA 2.043 53.568 52.037 -0.853 0.000 0.635 110 A CB -0.673 17.358 19.000 -1.615 0.000 0.810 110 A HN 0.531 nan 8.150 nan 0.000 0.446 111 T N -6.314 107.930 114.554 -0.517 0.000 3.129 111 T HA 0.326 4.676 4.350 -0.000 0.000 0.267 111 T C 0.189 174.648 174.700 -0.401 0.000 1.018 111 T CA 0.192 62.013 62.100 -0.465 0.000 0.903 111 T CB -0.555 68.339 68.868 0.044 0.000 1.067 111 T HN 0.692 nan 8.240 nan 0.000 0.549 112 Y N 0.883 121.167 120.300 -0.028 0.000 4.177 112 Y HA -0.252 4.297 4.550 -0.002 0.000 0.227 112 Y C 1.160 177.019 175.900 -0.068 0.000 1.154 112 Y CA 0.510 58.592 58.100 -0.030 0.000 1.887 112 Y CB -3.169 35.287 38.460 -0.007 0.000 1.594 112 Y HN 0.609 nan 8.280 nan 0.000 0.668 113 T N -4.507 110.035 114.554 -0.020 0.000 3.228 113 T HA 0.690 5.040 4.350 -0.000 0.000 0.278 113 T C 1.464 176.116 174.700 -0.081 0.000 1.014 113 T CA 0.166 62.168 62.100 -0.164 0.000 0.904 113 T CB 0.576 69.089 68.868 -0.592 0.000 1.110 113 T HN 0.496 nan 8.240 nan 0.000 0.541 114 A N 1.437 124.282 122.820 0.041 0.000 2.067 114 A HA 0.547 4.867 4.320 -0.000 0.000 0.219 114 A C 1.888 179.541 177.584 0.115 0.000 1.158 114 A CA 0.731 52.789 52.037 0.035 0.000 0.661 114 A CB -0.825 18.200 19.000 0.042 0.000 0.801 114 A HN 1.510 nan 8.150 nan 0.000 0.452 115 G N -3.131 105.807 108.800 0.230 0.000 2.245 115 G HA2 0.420 4.380 3.960 -0.000 0.000 0.116 115 G HA3 0.420 4.380 3.960 -0.000 0.000 0.116 115 G C 0.958 176.187 174.900 0.548 0.000 1.054 115 G CA 0.330 45.667 45.100 0.396 0.000 0.728 115 G HN 1.986 nan 8.290 nan 0.000 0.483 116 G N -0.846 108.293 108.800 0.565 0.000 2.167 116 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.194 116 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.194 116 G C 0.444 175.601 174.900 0.428 0.000 1.027 116 G CA -0.019 45.369 45.100 0.479 0.000 0.717 116 G HN 1.282 nan 8.290 nan 0.000 0.501 117 L N 1.788 123.118 121.223 0.180 0.000 2.525 117 L HA 0.233 4.573 4.340 -0.000 0.000 0.278 117 L C -0.857 176.065 176.870 0.086 0.000 1.218 117 L CA -1.121 53.615 54.840 -0.173 0.000 0.878 117 L CB 0.388 42.257 42.059 -0.316 0.000 1.127 117 L HN 0.113 nan 8.230 nan 0.000 0.492 118 P HA -0.017 nan 4.420 nan 0.000 0.274 118 P C 0.528 177.893 177.300 0.109 0.000 1.231 118 P CA -0.573 62.625 63.100 0.163 0.000 0.790 118 P CB 1.101 32.929 31.700 0.213 0.000 0.951 119 L N 1.002 122.280 121.223 0.091 0.000 2.021 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 119 L C 0.811 177.702 176.870 0.034 0.000 1.074 119 L CA 2.113 56.986 54.840 0.056 0.000 0.760 119 L CB -0.746 41.360 42.059 0.077 0.000 0.889 119 L HN 0.379 nan 8.230 nan 0.000 0.433 120 Q N -0.506 119.313 119.800 0.031 0.000 2.345 120 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 120 Q C -0.739 175.228 176.000 -0.055 0.000 1.054 120 Q CA -0.896 54.907 55.803 -0.001 0.000 0.835 120 Q CB 1.890 30.616 28.738 -0.019 0.000 1.339 120 Q HN -0.041 nan 8.270 nan 0.000 0.447 121 V N 3.344 123.187 119.914 -0.119 0.000 2.585 121 V HA 0.095 4.215 4.120 -0.000 0.000 0.296 121 V C -1.937 173.966 176.094 -0.318 0.000 1.035 121 V CA -1.027 61.041 62.300 -0.386 0.000 1.084 121 V CB 0.059 31.685 31.823 -0.327 0.000 0.953 121 V HN 0.597 nan 8.190 nan 0.000 0.483 122 P HA 0.025 nan 4.420 nan 0.000 0.264 122 P C 0.293 177.502 177.300 -0.152 0.000 1.179 122 P CA -0.028 62.945 63.100 -0.213 0.000 0.763 122 P CB 0.416 31.998 31.700 -0.196 0.000 0.806 123 D N 2.204 122.559 120.400 -0.076 0.000 2.172 123 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 123 D C 1.100 177.378 176.300 -0.037 0.000 0.999 123 D CA 1.644 55.620 54.000 -0.041 0.000 0.856 123 D CB -0.447 40.343 40.800 -0.017 0.000 0.934 123 D HN 0.502 nan 8.370 nan 0.000 0.453 124 E N 0.010 120.186 120.200 -0.040 0.000 2.435 124 E HA 0.063 4.412 4.350 -0.000 0.000 0.195 124 E C 0.190 176.774 176.600 -0.028 0.000 1.029 124 E CA -0.046 56.341 56.400 -0.022 0.000 0.865 124 E CB 0.284 29.979 29.700 -0.008 0.000 0.833 124 E HN 0.066 nan 8.360 nan 0.000 0.510 125 V N 1.937 121.810 119.914 -0.068 0.000 2.446 125 V HA 0.003 4.123 4.120 -0.000 0.000 0.276 125 V C 0.903 176.973 176.094 -0.039 0.000 1.030 125 V CA 0.684 62.943 62.300 -0.068 0.000 1.033 125 V CB 0.968 32.682 31.823 -0.182 0.000 0.993 125 V HN 0.158 nan 8.190 nan 0.000 0.477 126 K N 2.291 122.688 120.400 -0.005 0.000 2.524 126 K HA 0.177 4.497 4.320 -0.000 0.000 0.210 126 K C 0.999 177.606 176.600 0.012 0.000 1.340 126 K CA 0.353 56.641 56.287 0.001 0.000 0.880 126 K CB 0.371 32.874 32.500 0.006 0.000 1.616 126 K HN 0.697 nan 8.250 nan 0.000 0.457 127 S N 0.131 115.848 115.700 0.028 0.000 2.655 127 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 127 S C 1.064 175.700 174.600 0.061 0.000 1.240 127 S CA -0.518 57.703 58.200 0.036 0.000 0.986 127 S CB 1.588 64.811 63.200 0.039 0.000 0.985 127 S HN 0.064 nan 8.310 nan 0.000 0.562 128 S N 0.676 116.411 115.700 0.057 0.000 2.383 128 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 128 S C 2.090 176.789 174.600 0.165 0.000 1.030 128 S CA 1.460 59.714 58.200 0.089 0.000 1.002 128 S CB -0.688 62.546 63.200 0.057 0.000 0.829 128 S HN 0.767 nan 8.310 nan 0.000 0.467 129 S N 0.951 116.728 115.700 0.127 0.000 2.371 129 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 129 S C 1.486 176.174 174.600 0.148 0.000 1.029 129 S CA 1.185 59.465 58.200 0.134 0.000 0.978 129 S CB -0.479 62.775 63.200 0.090 0.000 0.833 129 S HN 0.404 nan 8.310 nan 0.000 0.466 130 D N 1.431 121.906 120.400 0.125 0.000 2.123 130 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 130 D C 1.952 178.372 176.300 0.199 0.000 0.992 130 D CA 0.932 55.008 54.000 0.127 0.000 0.833 130 D CB -0.472 40.374 40.800 0.077 0.000 0.954 130 D HN 0.360 nan 8.370 nan 0.000 0.455 131 L N 0.012 121.378 121.223 0.239 0.000 2.017 131 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 131 L C 2.423 179.653 176.870 0.599 0.000 1.073 131 L CA 0.538 55.616 54.840 0.397 0.000 0.745 131 L CB -0.294 41.982 42.059 0.362 0.000 0.894 131 L HN 0.088 nan 8.230 nan 0.000 0.432 132 L N -0.042 121.495 121.223 0.524 0.000 2.012 132 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 132 L C 2.714 179.693 176.870 0.181 0.000 1.073 132 L CA 1.750 56.794 54.840 0.340 0.000 0.748 132 L CB -0.491 41.706 42.059 0.231 0.000 0.891 132 L HN 0.102 nan 8.230 nan 0.000 0.431 133 R N -1.462 119.153 120.500 0.191 0.000 2.083 133 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 133 R C 2.266 178.679 176.300 0.187 0.000 1.137 133 R CA 1.846 58.036 56.100 0.150 0.000 0.951 133 R CB -0.897 29.485 30.300 0.136 0.000 0.851 133 R HN 0.412 nan 8.270 nan 0.000 0.434 134 F N 0.817 120.816 119.950 0.082 0.000 2.069 134 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 134 F C 1.818 177.667 175.800 0.082 0.000 1.113 134 F CA 1.480 59.487 58.000 0.012 0.000 1.214 134 F CB -0.573 38.344 39.000 -0.139 0.000 0.978 134 F HN -0.068 nan 8.300 nan 0.000 0.474 135 Y N 0.397 120.724 120.300 0.045 0.000 2.242 135 Y HA -0.161 4.389 4.550 -0.001 0.000 0.291 135 Y C 2.639 178.729 175.900 0.316 0.000 1.137 135 Y CA 1.461 59.624 58.100 0.105 0.000 1.181 135 Y CB -0.906 37.616 38.460 0.103 0.000 0.989 135 Y HN 0.139 nan 8.280 nan 0.000 0.527 136 Q N 0.133 120.068 119.800 0.225 0.000 2.124 136 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 136 Q C 1.367 177.484 176.000 0.195 0.000 0.977 136 Q CA 1.489 57.402 55.803 0.183 0.000 0.850 136 Q CB -0.520 28.234 28.738 0.027 0.000 0.901 136 Q HN 0.665 nan 8.270 nan 0.000 0.429 137 N N -0.884 117.892 118.700 0.126 0.000 2.422 137 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 137 N C -0.053 175.470 175.510 0.022 0.000 1.080 137 N CA -0.377 52.707 53.050 0.058 0.000 0.893 137 N CB 0.145 38.662 38.487 0.051 0.000 0.973 137 N HN 0.170 nan 8.380 nan 0.000 0.456 138 W N 3.035 124.235 121.300 -0.166 0.000 2.308 138 W HA 0.061 4.721 4.660 -0.001 0.000 0.324 138 W C -0.594 175.795 176.519 -0.217 0.000 1.387 138 W CA -0.064 57.127 57.345 -0.257 0.000 1.250 138 W CB 0.521 29.755 29.460 -0.377 0.000 1.257 138 W HN -0.059 nan 8.180 nan 0.000 0.554 139 Q N 8.539 127.741 119.800 -0.996 0.000 2.322 139 Q HA 0.331 4.671 4.340 -0.000 0.000 0.265 139 Q C -2.018 173.087 176.000 -1.493 0.000 0.985 139 Q CA -2.046 53.112 55.803 -1.075 0.000 0.849 139 Q CB 1.358 29.765 28.738 -0.550 0.000 1.274 139 Q HN 0.396 nan 8.270 nan 0.000 0.449 140 P HA 0.108 nan 4.420 nan 0.000 0.272 140 P C -0.269 176.650 177.300 -0.635 0.000 1.223 140 P CA -0.004 62.452 63.100 -1.073 0.000 0.784 140 P CB 0.930 32.174 31.700 -0.760 0.000 0.923 141 A N 2.030 124.492 122.820 -0.596 0.000 2.081 141 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 141 A C 0.330 177.294 177.584 -1.034 0.000 1.158 141 A CA 0.588 52.035 52.037 -0.982 0.000 0.724 141 A CB -0.163 17.854 19.000 -1.638 0.000 0.826 141 A HN 0.583 nan 8.150 nan 0.000 0.463 142 W N -2.696 118.558 121.300 -0.077 0.000 3.075 142 W HA 0.635 5.297 4.660 0.003 0.000 0.334 142 W C -0.016 176.450 176.519 -0.089 0.000 1.243 142 W CA -1.271 56.032 57.345 -0.070 0.000 1.170 142 W CB 0.954 30.387 29.460 -0.046 0.000 1.452 142 W HN 0.127 nan 8.180 nan 0.000 0.572 143 A N 2.275 125.186 122.820 0.152 0.000 2.406 143 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 143 A C -2.243 175.349 177.584 0.012 0.000 1.082 143 A CA -0.736 51.328 52.037 0.045 0.000 0.786 143 A CB -0.755 18.269 19.000 0.040 0.000 1.029 143 A HN 0.141 nan 8.150 nan 0.000 0.495 144 P HA 0.292 nan 4.420 nan 0.000 0.269 144 P C 0.783 177.933 177.300 -0.250 0.000 1.209 144 P CA 1.613 64.535 63.100 -0.297 0.000 0.776 144 P CB 0.534 31.988 31.700 -0.411 0.000 0.876 145 G N 1.648 110.240 108.800 -0.347 0.000 2.221 145 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.265 145 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.265 145 G C 0.652 175.489 174.900 -0.105 0.000 1.041 145 G CA 0.753 45.797 45.100 -0.093 0.000 0.807 145 G HN 0.678 nan 8.290 nan 0.000 0.502 146 T N -5.133 109.319 114.554 -0.170 0.000 3.019 146 T HA 0.429 4.779 4.350 -0.000 0.000 0.247 146 T C 0.554 175.103 174.700 -0.251 0.000 0.992 146 T CA 0.787 62.812 62.100 -0.126 0.000 1.036 146 T CB 0.641 69.478 68.868 -0.051 0.000 1.063 146 T HN 0.304 nan 8.240 nan 0.000 0.476 147 Q N 0.903 120.505 119.800 -0.330 0.000 2.331 147 Q HA 0.467 4.807 4.340 -0.000 0.000 0.272 147 Q C -1.403 174.392 176.000 -0.342 0.000 1.062 147 Q CA -0.512 55.015 55.803 -0.459 0.000 0.806 147 Q CB 3.182 31.349 28.738 -0.952 0.000 1.312 147 Q HN 0.363 nan 8.270 nan 0.000 0.431 148 R N 2.279 122.611 120.500 -0.279 0.000 2.229 148 R HA 0.498 4.837 4.340 -0.000 0.000 0.328 148 R C -1.181 175.089 176.300 -0.050 0.000 1.009 148 R CA -0.538 55.488 56.100 -0.123 0.000 0.864 148 R CB 0.437 30.704 30.300 -0.055 0.000 1.085 148 R HN 0.461 nan 8.270 nan 0.000 0.453 149 L N 6.141 127.404 121.223 0.067 0.000 2.377 149 L HA 0.259 4.598 4.340 -0.000 0.000 0.270 149 L C -1.303 175.611 176.870 0.075 0.000 0.991 149 L CA -0.720 54.186 54.840 0.110 0.000 0.851 149 L CB 0.958 43.166 42.059 0.248 0.000 1.218 149 L HN 0.601 nan 8.230 nan 0.000 0.420 150 Y N 4.827 125.007 120.300 -0.199 0.000 2.881 150 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 150 Y C 0.054 175.778 175.900 -0.294 0.000 1.263 150 Y CA 0.958 58.717 58.100 -0.568 0.000 1.572 150 Y CB 0.410 38.597 38.460 -0.455 0.000 1.237 150 Y HN 0.804 nan 8.280 nan 0.000 0.568 151 A N 6.000 128.367 122.820 -0.755 0.000 2.480 151 A HA 0.267 4.587 4.320 -0.000 0.000 0.289 151 A C -0.056 177.416 177.584 -0.188 0.000 1.044 151 A CA -0.876 51.005 52.037 -0.259 0.000 0.761 151 A CB 0.755 19.762 19.000 0.012 0.000 1.289 151 A HN 0.823 nan 8.150 nan 0.000 0.401 152 N N 1.256 119.885 118.700 -0.119 0.000 2.166 152 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 152 N C 2.016 177.588 175.510 0.103 0.000 1.019 152 N CA 1.925 54.990 53.050 0.024 0.000 0.856 152 N CB -0.037 38.516 38.487 0.110 0.000 0.993 152 N HN 0.853 nan 8.380 nan 0.000 0.426 153 S N -0.680 115.097 115.700 0.128 0.000 2.474 153 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 153 S C 2.055 176.833 174.600 0.297 0.000 0.997 153 S CA 0.896 59.247 58.200 0.251 0.000 0.949 153 S CB 0.020 63.385 63.200 0.276 0.000 0.766 153 S HN 0.177 nan 8.310 nan 0.000 0.517 154 S N 1.276 117.093 115.700 0.196 0.000 2.315 154 S HA 0.236 4.706 4.470 -0.000 0.000 0.211 154 S C 1.647 176.341 174.600 0.157 0.000 1.029 154 S CA 0.566 58.874 58.200 0.180 0.000 0.956 154 S CB -0.588 62.732 63.200 0.200 0.000 0.918 154 S HN 0.567 nan 8.310 nan 0.000 0.470 155 I N 1.234 121.894 120.570 0.151 0.000 2.493 155 I HA -0.014 4.155 4.170 -0.000 0.000 0.254 155 I C 2.107 178.309 176.117 0.141 0.000 1.160 155 I CA 1.132 62.509 61.300 0.128 0.000 1.445 155 I CB -0.621 37.435 38.000 0.094 0.000 1.086 155 I HN 0.483 nan 8.210 nan 0.000 0.433 156 G N 1.050 109.901 108.800 0.085 0.000 2.446 156 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 156 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 156 G C 1.531 176.389 174.900 -0.071 0.000 1.168 156 G CA 0.915 46.002 45.100 -0.022 0.000 0.771 156 G HN 0.382 nan 8.290 nan 0.000 0.551 157 L N -0.257 120.971 121.223 0.008 0.000 2.093 157 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 157 L C 2.424 179.244 176.870 -0.082 0.000 1.085 157 L CA 1.427 56.205 54.840 -0.104 0.000 0.755 157 L CB -0.748 41.193 42.059 -0.198 0.000 0.904 157 L HN 0.234 nan 8.230 nan 0.000 0.435 158 F N 0.476 120.366 119.950 -0.101 0.000 2.065 158 F HA -0.150 4.378 4.527 0.001 0.000 0.298 158 F C 2.220 177.964 175.800 -0.094 0.000 1.112 158 F CA 1.977 59.923 58.000 -0.090 0.000 1.212 158 F CB -1.096 37.861 39.000 -0.070 0.000 0.975 158 F HN 0.122 nan 8.300 nan 0.000 0.476 159 G N -0.427 108.243 108.800 -0.217 0.000 2.440 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 159 G C 1.803 176.572 174.900 -0.219 0.000 1.154 159 G CA 1.006 45.980 45.100 -0.210 0.000 0.767 159 G HN 0.688 nan 8.290 nan 0.000 0.552 160 A N 0.371 122.992 122.820 -0.331 0.000 1.930 160 A HA 0.156 4.475 4.320 -0.000 0.000 0.217 160 A C 2.409 179.821 177.584 -0.287 0.000 1.175 160 A CA 1.208 53.065 52.037 -0.300 0.000 0.627 160 A CB -0.302 18.479 19.000 -0.366 0.000 0.815 160 A HN 0.361 nan 8.150 nan 0.000 0.443 161 L N -1.108 119.914 121.223 -0.334 0.000 2.179 161 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 161 L C 2.961 179.586 176.870 -0.408 0.000 1.096 161 L CA 0.711 55.364 54.840 -0.312 0.000 0.779 161 L CB -0.501 41.428 42.059 -0.217 0.000 0.922 161 L HN 0.403 nan 8.230 nan 0.000 0.443 162 A N 0.403 122.897 122.820 -0.543 0.000 2.019 162 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 162 A C 2.116 179.477 177.584 -0.370 0.000 1.164 162 A CA 1.846 53.523 52.037 -0.600 0.000 0.644 162 A CB -0.648 17.843 19.000 -0.848 0.000 0.805 162 A HN 0.342 nan 8.150 nan 0.000 0.449 163 V N -3.617 116.143 119.914 -0.257 0.000 3.649 163 V HA 0.126 4.245 4.120 -0.000 0.000 0.275 163 V C 1.651 177.661 176.094 -0.139 0.000 1.281 163 V CA 1.107 63.300 62.300 -0.179 0.000 1.143 163 V CB -0.433 31.311 31.823 -0.131 0.000 0.892 163 V HN 0.396 nan 8.190 nan 0.000 0.441 164 K N 1.239 121.552 120.400 -0.144 0.000 2.026 164 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 164 K C -0.016 176.566 176.600 -0.029 0.000 1.048 164 K CA 2.071 58.312 56.287 -0.078 0.000 0.929 164 K CB -1.309 31.161 32.500 -0.050 0.000 0.713 164 K HN 0.469 nan 8.250 nan 0.000 0.439 165 P HA -0.184 nan 4.420 nan 0.000 0.216 165 P C 1.307 178.597 177.300 -0.018 0.000 1.150 165 P CA 1.554 64.667 63.100 0.020 0.000 0.837 165 P CB -0.025 31.700 31.700 0.042 0.000 0.786 166 S N -1.522 114.146 115.700 -0.052 0.000 2.442 166 S HA 0.004 4.474 4.470 -0.000 0.000 0.236 166 S C 1.951 176.519 174.600 -0.053 0.000 1.007 166 S CA 1.193 59.357 58.200 -0.060 0.000 0.965 166 S CB -1.537 61.609 63.200 -0.091 0.000 0.773 166 S HN 0.318 nan 8.310 nan 0.000 0.504 167 G N 0.691 109.461 108.800 -0.050 0.000 2.245 167 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 167 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 167 G C 0.039 174.906 174.900 -0.055 0.000 0.985 167 G CA 0.517 45.590 45.100 -0.044 0.000 0.625 167 G HN 0.590 nan 8.290 nan 0.000 0.536 168 L N 1.835 123.015 121.223 -0.071 0.000 2.418 168 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 168 L C 1.570 178.392 176.870 -0.079 0.000 1.143 168 L CA -0.123 54.668 54.840 -0.081 0.000 0.809 168 L CB 1.171 43.164 42.059 -0.109 0.000 1.124 168 L HN 0.427 nan 8.230 nan 0.000 0.456 169 S N 0.794 116.453 115.700 -0.068 0.000 2.589 169 S HA 0.018 4.488 4.470 -0.000 0.000 0.265 169 S C 0.882 175.453 174.600 -0.048 0.000 1.342 169 S CA -0.323 57.852 58.200 -0.043 0.000 1.005 169 S CB 0.404 63.586 63.200 -0.030 0.000 0.909 169 S HN 0.537 nan 8.310 nan 0.000 0.555 170 F N 1.159 121.020 119.950 -0.149 0.000 2.095 170 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 170 F C 2.547 178.239 175.800 -0.180 0.000 1.104 170 F CA 2.282 60.178 58.000 -0.173 0.000 1.232 170 F CB -0.473 38.423 39.000 -0.175 0.000 0.987 170 F HN 0.945 nan 8.300 nan 0.000 0.475 171 E N -0.527 119.649 120.200 -0.041 0.000 2.051 171 E HA -0.257 4.092 4.350 -0.000 0.000 0.192 171 E C 2.225 178.688 176.600 -0.228 0.000 0.991 171 E CA 1.333 57.657 56.400 -0.127 0.000 0.799 171 E CB -0.113 29.591 29.700 0.006 0.000 0.748 171 E HN 0.390 nan 8.360 nan 0.000 0.449 172 Q N 0.123 119.824 119.800 -0.165 0.000 2.061 172 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 172 Q C 2.170 178.022 176.000 -0.247 0.000 0.984 172 Q CA 1.602 57.306 55.803 -0.165 0.000 0.846 172 Q CB -0.631 28.041 28.738 -0.110 0.000 0.902 172 Q HN 0.397 nan 8.270 nan 0.000 0.421 173 A N 0.648 123.289 122.820 -0.299 0.000 1.865 173 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 173 A C 2.174 179.476 177.584 -0.470 0.000 1.191 173 A CA 2.048 53.878 52.037 -0.346 0.000 0.623 173 A CB -0.568 18.216 19.000 -0.360 0.000 0.826 173 A HN 0.356 nan 8.150 nan 0.000 0.444 174 M N -0.450 118.737 119.600 -0.688 0.000 2.080 174 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 174 M C 2.224 177.945 176.300 -0.964 0.000 1.068 174 M CA 2.344 57.097 55.300 -0.912 0.000 1.109 174 M CB -0.607 31.309 32.600 -1.141 0.000 1.342 174 M HN 0.586 nan 8.290 nan 0.000 0.405 175 Q N -1.155 118.228 119.800 -0.694 0.000 2.020 175 Q HA -0.192 4.147 4.340 -0.000 0.000 0.202 175 Q C 1.796 177.628 176.000 -0.280 0.000 0.982 175 Q CA 2.654 58.205 55.803 -0.421 0.000 0.838 175 Q CB -0.211 28.391 28.738 -0.228 0.000 0.899 175 Q HN 0.762 nan 8.270 nan 0.000 0.423 176 T N -2.505 111.903 114.554 -0.245 0.000 2.985 176 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 176 T C 1.606 176.216 174.700 -0.150 0.000 1.076 176 T CA 0.649 62.651 62.100 -0.162 0.000 1.135 176 T CB -0.017 68.771 68.868 -0.133 0.000 0.890 176 T HN 0.221 nan 8.240 nan 0.000 0.480 177 R N -0.066 120.314 120.500 -0.200 0.000 2.254 177 R HA 0.374 4.713 4.340 -0.000 0.000 0.193 177 R C 1.605 177.836 176.300 -0.115 0.000 0.929 177 R CA 0.272 56.283 56.100 -0.149 0.000 1.038 177 R CB 0.386 30.587 30.300 -0.165 0.000 1.009 177 R HN 0.296 nan 8.270 nan 0.000 0.512 178 V N -0.977 118.828 119.914 -0.181 0.000 3.134 178 V HA 0.030 4.149 4.120 -0.000 0.000 0.222 178 V C 1.417 177.555 176.094 0.072 0.000 1.247 178 V CA 0.436 62.700 62.300 -0.059 0.000 1.281 178 V CB -0.374 31.378 31.823 -0.117 0.000 1.169 178 V HN -0.033 nan 8.190 nan 0.000 0.512 179 F N 1.544 121.417 119.950 -0.129 0.000 2.069 179 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 179 F C 2.610 178.323 175.800 -0.146 0.000 1.113 179 F CA 1.646 59.535 58.000 -0.186 0.000 1.214 179 F CB -1.167 37.615 39.000 -0.364 0.000 0.978 179 F HN 0.204 nan 8.300 nan 0.000 0.474 180 Q N -0.364 119.458 119.800 0.038 0.000 2.049 180 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 180 Q C -0.319 175.679 176.000 -0.003 0.000 0.971 180 Q CA 1.551 57.340 55.803 -0.023 0.000 0.833 180 Q CB -1.441 27.260 28.738 -0.062 0.000 0.896 180 Q HN 0.262 nan 8.270 nan 0.000 0.434 181 P HA -0.152 nan 4.420 nan 0.000 0.219 181 P C 0.606 177.931 177.300 0.042 0.000 1.146 181 P CA 1.218 64.328 63.100 0.016 0.000 0.808 181 P CB 0.055 31.765 31.700 0.017 0.000 0.779 182 L N -1.526 119.747 121.223 0.083 0.000 2.592 182 L HA 0.165 4.504 4.340 -0.000 0.000 0.227 182 L C 0.388 177.308 176.870 0.083 0.000 1.127 182 L CA 0.047 54.955 54.840 0.114 0.000 0.884 182 L CB -0.644 41.551 42.059 0.226 0.000 1.065 182 L HN -0.066 nan 8.230 nan 0.000 0.457 183 K N 0.877 121.300 120.400 0.038 0.000 3.096 183 K HA -0.168 4.152 4.320 -0.000 0.000 0.266 183 K C -0.261 176.330 176.600 -0.015 0.000 1.043 183 K CA 0.351 56.638 56.287 -0.001 0.000 0.758 183 K CB -1.763 30.741 32.500 0.006 0.000 1.260 183 K HN 0.325 nan 8.250 nan 0.000 0.481 184 L N 1.287 122.491 121.223 -0.032 0.000 2.399 184 L HA 0.108 4.448 4.340 -0.000 0.000 0.257 184 L C 0.980 177.679 176.870 -0.285 0.000 1.236 184 L CA -0.448 54.320 54.840 -0.119 0.000 1.144 184 L CB 0.008 41.978 42.059 -0.148 0.000 1.379 184 L HN 0.169 nan 8.230 nan 0.000 0.414 185 N N 0.286 118.837 118.700 -0.248 0.000 2.461 185 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 185 N C 0.596 175.674 175.510 -0.720 0.000 1.134 185 N CA 0.666 53.455 53.050 -0.435 0.000 0.878 185 N CB 0.180 38.440 38.487 -0.380 0.000 0.972 185 N HN 0.499 nan 8.380 nan 0.000 0.456 186 H N -1.101 117.857 119.070 -0.187 0.000 2.790 186 H HA 0.265 4.821 4.556 -0.001 0.000 0.232 186 H C -0.412 174.782 175.328 -0.223 0.000 1.313 186 H CA -0.121 55.878 56.048 -0.082 0.000 1.011 186 H CB 0.286 30.044 29.762 -0.007 0.000 2.105 186 H HN -0.140 nan 8.280 nan 0.000 0.580 187 T N 0.896 115.097 114.554 -0.590 0.000 2.812 187 T HA 0.351 4.701 4.350 -0.000 0.000 0.282 187 T C -0.713 173.243 174.700 -1.241 0.000 0.990 187 T CA -0.445 61.135 62.100 -0.867 0.000 0.960 187 T CB 1.439 69.581 68.868 -1.211 0.000 0.948 187 T HN 0.242 nan 8.240 nan 0.000 0.438 188 W N 1.856 122.798 121.300 -0.597 0.000 3.138 188 W HA 0.530 5.190 4.660 0.000 0.000 0.331 188 W C 0.602 176.962 176.519 -0.266 0.000 1.166 188 W CA -0.819 56.315 57.345 -0.352 0.000 1.212 188 W CB 1.124 30.402 29.460 -0.304 0.000 1.399 188 W HN 0.512 nan 8.180 nan 0.000 0.514 189 I N 1.615 122.284 120.570 0.163 0.000 2.400 189 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 189 I C 0.415 176.547 176.117 0.024 0.000 1.109 189 I CA 0.944 62.288 61.300 0.073 0.000 1.425 189 I CB -0.046 38.019 38.000 0.108 0.000 1.094 189 I HN 0.278 nan 8.210 nan 0.000 0.425 190 N N 1.264 120.017 118.700 0.088 0.000 2.479 190 N HA 0.241 4.981 4.740 -0.000 0.000 0.261 190 N C -0.871 174.530 175.510 -0.180 0.000 0.979 190 N CA -0.237 52.786 53.050 -0.044 0.000 0.930 190 N CB 2.546 41.015 38.487 -0.030 0.000 1.172 190 N HN -0.193 nan 8.380 nan 0.000 0.499 191 V N 4.818 124.523 119.914 -0.348 0.000 2.450 191 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 191 V C -1.478 174.256 176.094 -0.601 0.000 1.019 191 V CA -0.781 61.165 62.300 -0.591 0.000 1.062 191 V CB 0.154 31.568 31.823 -0.681 0.000 0.979 191 V HN 0.511 nan 8.190 nan 0.000 0.477 192 P HA 0.297 nan 4.420 nan 0.000 0.276 192 P C -2.308 174.755 177.300 -0.396 0.000 1.244 192 P CA -1.961 60.753 63.100 -0.643 0.000 0.801 192 P CB 0.591 31.766 31.700 -0.876 0.000 1.006 193 P HA -0.218 nan 4.420 nan 0.000 0.217 193 P C 1.440 178.661 177.300 -0.132 0.000 1.151 193 P CA 2.308 65.317 63.100 -0.152 0.000 0.849 193 P CB -0.482 31.153 31.700 -0.109 0.000 0.787 194 A N -0.423 122.305 122.820 -0.153 0.000 2.070 194 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 194 A C 1.985 179.520 177.584 -0.083 0.000 1.159 194 A CA 1.455 53.434 52.037 -0.096 0.000 0.656 194 A CB -0.699 18.254 19.000 -0.078 0.000 0.800 194 A HN 0.129 nan 8.150 nan 0.000 0.453 195 E N -0.645 119.464 120.200 -0.152 0.000 2.476 195 E HA 0.007 4.357 4.350 -0.000 0.000 0.199 195 E C 1.319 177.872 176.600 -0.079 0.000 1.021 195 E CA 0.087 56.418 56.400 -0.114 0.000 0.907 195 E CB 0.019 29.598 29.700 -0.201 0.000 0.974 195 E HN 0.743 nan 8.360 nan 0.000 0.489 196 E N 1.388 121.543 120.200 -0.074 0.000 2.118 196 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 196 E C 1.966 178.588 176.600 0.038 0.000 0.992 196 E CA 1.403 57.802 56.400 -0.002 0.000 0.804 196 E CB -0.092 29.604 29.700 -0.006 0.000 0.741 196 E HN 0.228 nan 8.360 nan 0.000 0.458 197 K N 0.284 120.700 120.400 0.026 0.000 2.283 197 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 197 K C 1.263 177.892 176.600 0.048 0.000 1.048 197 K CA 1.181 57.495 56.287 0.044 0.000 0.948 197 K CB 0.120 32.639 32.500 0.032 0.000 0.742 197 K HN -0.016 nan 8.250 nan 0.000 0.458 198 N N -0.166 118.557 118.700 0.037 0.000 2.299 198 N HA -0.056 4.684 4.740 -0.000 0.000 0.187 198 N C -0.672 174.876 175.510 0.062 0.000 1.099 198 N CA 0.051 53.121 53.050 0.033 0.000 0.867 198 N CB 0.170 38.660 38.487 0.005 0.000 0.974 198 N HN 0.172 nan 8.380 nan 0.000 0.477 199 Y N 3.107 123.335 120.300 -0.119 0.000 2.539 199 Y HA 0.407 4.957 4.550 -0.000 0.000 0.352 199 Y C 0.181 175.995 175.900 -0.145 0.000 1.004 199 Y CA -1.772 56.216 58.100 -0.187 0.000 1.278 199 Y CB -0.490 37.786 38.460 -0.307 0.000 1.136 199 Y HN -0.037 nan 8.280 nan 0.000 0.528 200 A N 6.111 128.957 122.820 0.042 0.000 2.483 200 A HA 0.119 4.439 4.320 -0.000 0.000 0.238 200 A C -0.604 176.965 177.584 -0.026 0.000 1.070 200 A CA -0.316 51.719 52.037 -0.003 0.000 0.770 200 A CB 0.055 18.979 19.000 -0.127 0.000 1.008 200 A HN 0.874 nan 8.150 nan 0.000 0.497 201 W N 0.943 122.219 121.300 -0.039 0.000 2.272 201 W HA 0.475 5.135 4.660 -0.000 0.000 0.318 201 W C 0.937 177.146 176.519 -0.517 0.000 1.255 201 W CA 0.583 57.700 57.345 -0.378 0.000 1.200 201 W CB 1.053 30.169 29.460 -0.574 0.000 1.170 201 W HN 0.936 nan 8.180 nan 0.000 0.549 202 G N 1.677 110.278 108.800 -0.332 0.000 2.507 202 G HA2 0.456 4.416 3.960 -0.000 0.000 0.271 202 G HA3 0.456 4.416 3.960 -0.000 0.000 0.271 202 G C -2.063 172.448 174.900 -0.649 0.000 1.189 202 G CA -0.446 44.225 45.100 -0.714 0.000 0.859 202 G HN 0.431 nan 8.290 nan 0.000 0.542 203 Y N -0.160 120.052 120.300 -0.146 0.000 2.326 203 Y HA 0.523 5.072 4.550 -0.001 0.000 0.329 203 Y C 0.408 176.300 175.900 -0.012 0.000 0.973 203 Y CA -0.810 57.261 58.100 -0.048 0.000 1.162 203 Y CB 2.189 40.625 38.460 -0.039 0.000 1.147 203 Y HN 0.519 nan 8.280 nan 0.000 0.456 204 R N 2.960 123.528 120.500 0.113 0.000 2.483 204 R HA 0.325 4.665 4.340 -0.000 0.000 0.303 204 R C -0.724 175.623 176.300 0.077 0.000 0.987 204 R CA -0.349 55.804 56.100 0.089 0.000 0.881 204 R CB 0.704 31.044 30.300 0.067 0.000 1.177 204 R HN 0.911 nan 8.270 nan 0.000 0.451 205 E N 2.778 123.022 120.200 0.072 0.000 2.389 205 E HA -0.248 4.102 4.350 -0.000 0.000 0.243 205 E C 0.497 177.131 176.600 0.056 0.000 1.154 205 E CA 0.754 57.185 56.400 0.052 0.000 0.723 205 E CB -1.177 28.544 29.700 0.036 0.000 1.261 205 E HN 1.192 nan 8.360 nan 0.000 0.390 206 G N -0.268 108.585 108.800 0.089 0.000 2.189 206 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.267 206 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.267 206 G C 0.115 175.101 174.900 0.143 0.000 0.975 206 G CA 0.875 46.032 45.100 0.095 0.000 0.644 206 G HN 0.145 nan 8.290 nan 0.000 0.537 207 K N 0.620 121.090 120.400 0.117 0.000 2.185 207 K HA 0.695 5.015 4.320 -0.000 0.000 0.269 207 K C 0.369 176.925 176.600 -0.072 0.000 0.987 207 K CA 0.032 56.333 56.287 0.024 0.000 0.865 207 K CB 1.805 34.295 32.500 -0.015 0.000 1.090 207 K HN 0.604 nan 8.250 nan 0.000 0.450 208 A N 2.844 125.513 122.820 -0.251 0.000 2.451 208 A HA 0.360 4.680 4.320 -0.000 0.000 0.266 208 A C 0.256 177.652 177.584 -0.313 0.000 1.119 208 A CA -0.398 51.270 52.037 -0.616 0.000 0.786 208 A CB -0.286 18.161 19.000 -0.922 0.000 1.061 208 A HN 0.517 nan 8.150 nan 0.000 0.503 209 V N 1.196 121.045 119.914 -0.107 0.000 2.925 209 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 209 V C -0.644 175.528 176.094 0.130 0.000 1.104 209 V CA -0.844 61.511 62.300 0.092 0.000 0.954 209 V CB 1.272 33.131 31.823 0.059 0.000 1.022 209 V HN 0.929 nan 8.190 nan 0.000 0.427 210 H N 0.819 120.004 119.070 0.191 0.000 2.670 210 H HA 0.668 5.224 4.556 -0.000 0.000 0.361 210 H C -0.385 175.024 175.328 0.135 0.000 1.169 210 H CA -0.988 55.094 56.048 0.057 0.000 1.198 210 H CB 2.256 31.901 29.762 -0.195 0.000 1.700 210 H HN 0.793 nan 8.280 nan 0.000 0.542 211 V N 2.491 122.586 119.914 0.303 0.000 2.617 211 V HA -0.044 4.076 4.120 -0.000 0.000 0.304 211 V C -0.221 175.990 176.094 0.195 0.000 1.040 211 V CA 0.329 62.771 62.300 0.236 0.000 1.149 211 V CB 0.460 32.427 31.823 0.240 0.000 0.914 211 V HN 0.761 nan 8.190 nan 0.000 0.487 212 S N 8.850 124.653 115.700 0.173 0.000 2.565 212 S HA 0.382 4.851 4.470 -0.000 0.000 0.276 212 S C -2.170 172.516 174.600 0.143 0.000 1.326 212 S CA -0.703 57.579 58.200 0.138 0.000 1.045 212 S CB 0.828 64.094 63.200 0.110 0.000 0.918 212 S HN 0.882 nan 8.310 nan 0.000 0.505 213 P HA 0.374 nan 4.420 nan 0.000 0.267 213 P C -0.069 177.280 177.300 0.081 0.000 1.200 213 P CA -0.141 62.998 63.100 0.066 0.000 0.772 213 P CB 0.381 32.101 31.700 0.034 0.000 0.855 214 G N -0.325 108.512 108.800 0.063 0.000 2.646 214 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 214 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 214 G C -1.353 173.550 174.900 0.004 0.000 1.445 214 G CA -0.406 44.739 45.100 0.076 0.000 0.814 214 G HN 0.539 nan 8.290 nan 0.000 0.495 215 A N 0.378 123.194 122.820 -0.007 0.000 2.520 215 A HA 0.534 4.854 4.320 -0.000 0.000 0.245 215 A C 1.400 178.946 177.584 -0.064 0.000 1.072 215 A CA 0.562 52.574 52.037 -0.041 0.000 0.761 215 A CB -0.461 18.512 19.000 -0.045 0.000 1.004 215 A HN 1.764 nan 8.150 nan 0.000 0.499 216 L N 0.597 121.744 121.223 -0.127 0.000 4.001 216 L HA -0.324 4.016 4.340 -0.000 0.000 0.413 216 L C 1.163 177.825 176.870 -0.347 0.000 1.185 216 L CA 0.631 55.346 54.840 -0.208 0.000 0.963 216 L CB -1.818 40.178 42.059 -0.107 0.000 1.976 216 L HN 1.002 nan 8.230 nan 0.000 0.939 217 D N 0.235 120.374 120.400 -0.435 0.000 2.097 217 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 217 D C 1.979 177.831 176.300 -0.746 0.000 0.989 217 D CA 1.467 54.907 54.000 -0.932 0.000 0.827 217 D CB -0.138 40.273 40.800 -0.648 0.000 0.966 217 D HN 0.440 nan 8.370 nan 0.000 0.456 218 A N 0.833 123.392 122.820 -0.434 0.000 1.883 218 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 218 A C 2.139 179.518 177.584 -0.342 0.000 1.186 218 A CA 2.094 53.965 52.037 -0.278 0.000 0.624 218 A CB -0.752 18.162 19.000 -0.144 0.000 0.822 218 A HN 0.231 nan 8.150 nan 0.000 0.444 219 E N -0.481 119.322 120.200 -0.662 0.000 2.152 219 E HA 0.118 4.468 4.350 -0.000 0.000 0.192 219 E C 1.989 178.442 176.600 -0.246 0.000 0.983 219 E CA 1.252 57.193 56.400 -0.764 0.000 0.818 219 E CB -0.226 28.949 29.700 -0.876 0.000 0.758 219 E HN 0.605 nan 8.360 nan 0.000 0.467 220 A N -0.397 122.293 122.820 -0.218 0.000 1.993 220 A HA 0.095 4.415 4.320 -0.000 0.000 0.207 220 A C 0.896 178.574 177.584 0.155 0.000 1.224 220 A CA 0.632 52.675 52.037 0.011 0.000 0.749 220 A CB 0.017 19.087 19.000 0.116 0.000 0.884 220 A HN 0.411 nan 8.150 nan 0.000 0.467 221 Y N -4.167 116.150 120.300 0.029 0.000 2.998 221 Y HA 0.486 5.036 4.550 -0.001 0.000 0.264 221 Y C 0.850 176.770 175.900 0.034 0.000 1.092 221 Y CA -0.341 57.792 58.100 0.055 0.000 1.247 221 Y CB -0.345 38.154 38.460 0.065 0.000 1.283 221 Y HN 0.002 nan 8.280 nan 0.000 0.605 222 G N 0.748 109.482 108.800 -0.110 0.000 3.233 222 G HA2 0.356 4.316 3.960 -0.000 0.000 0.234 222 G HA3 0.356 4.316 3.960 -0.000 0.000 0.234 222 G C -0.295 174.568 174.900 -0.061 0.000 1.137 222 G CA 0.051 45.085 45.100 -0.110 0.000 0.763 222 G HN 0.114 nan 8.290 nan 0.000 0.549 223 V N 0.748 120.633 119.914 -0.050 0.000 2.546 223 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 223 V C -0.296 175.697 176.094 -0.168 0.000 1.050 223 V CA -0.446 61.768 62.300 -0.144 0.000 0.981 223 V CB 1.373 33.028 31.823 -0.280 0.000 0.990 223 V HN 0.138 nan 8.190 nan 0.000 0.474 224 K N 2.608 122.866 120.400 -0.238 0.000 2.270 224 K HA 0.794 5.114 4.320 -0.000 0.000 0.255 224 K C -0.498 175.961 176.600 -0.235 0.000 0.936 224 K CA -0.198 55.943 56.287 -0.244 0.000 0.809 224 K CB 1.993 34.247 32.500 -0.410 0.000 1.131 224 K HN 0.686 nan 8.250 nan 0.000 0.427 225 S N 0.146 115.784 115.700 -0.105 0.000 2.596 225 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 225 S C -1.172 173.497 174.600 0.116 0.000 1.155 225 S CA -0.745 57.413 58.200 -0.070 0.000 0.827 225 S CB 1.005 64.133 63.200 -0.120 0.000 1.130 225 S HN 0.687 nan 8.310 nan 0.000 0.467 226 T N 0.347 114.967 114.554 0.110 0.000 2.927 226 T HA 0.510 4.859 4.350 -0.000 0.000 0.281 226 T C 1.269 176.082 174.700 0.188 0.000 0.998 226 T CA -0.544 61.664 62.100 0.180 0.000 1.019 226 T CB 0.800 69.716 68.868 0.080 0.000 1.061 226 T HN 0.439 nan 8.240 nan 0.000 0.518 227 I N 0.723 121.414 120.570 0.201 0.000 2.361 227 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 227 I C 2.353 178.587 176.117 0.194 0.000 1.133 227 I CA 1.458 62.880 61.300 0.204 0.000 1.413 227 I CB -0.557 37.581 38.000 0.230 0.000 1.073 227 I HN 0.810 nan 8.210 nan 0.000 0.424 228 E N -0.001 120.202 120.200 0.004 0.000 2.047 228 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 228 E C 1.687 178.373 176.600 0.144 0.000 0.987 228 E CA 1.439 57.830 56.400 -0.015 0.000 0.799 228 E CB -0.170 29.425 29.700 -0.175 0.000 0.752 228 E HN 0.494 nan 8.360 nan 0.000 0.449 229 D N 0.225 120.697 120.400 0.120 0.000 2.144 229 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 229 D C 1.844 178.280 176.300 0.227 0.000 0.978 229 D CA 0.901 54.979 54.000 0.131 0.000 0.833 229 D CB -0.033 40.789 40.800 0.037 0.000 0.961 229 D HN 0.067 nan 8.370 nan 0.000 0.470 230 M N 0.386 120.137 119.600 0.251 0.000 2.229 230 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 230 M C 2.201 178.700 176.300 0.333 0.000 1.063 230 M CA 0.613 56.121 55.300 0.348 0.000 1.114 230 M CB -1.074 31.710 32.600 0.307 0.000 1.387 230 M HN -0.025 nan 8.290 nan 0.000 0.420 231 A N -0.132 122.860 122.820 0.288 0.000 1.902 231 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 231 A C 2.399 180.071 177.584 0.146 0.000 1.181 231 A CA 1.852 54.020 52.037 0.219 0.000 0.623 231 A CB -0.692 18.487 19.000 0.298 0.000 0.818 231 A HN 0.450 nan 8.150 nan 0.000 0.443 232 R N -1.450 119.161 120.500 0.185 0.000 2.092 232 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 232 R C 2.140 178.547 176.300 0.180 0.000 1.119 232 R CA 1.415 57.602 56.100 0.145 0.000 0.970 232 R CB -0.337 30.056 30.300 0.155 0.000 0.864 232 R HN 0.849 nan 8.270 nan 0.000 0.440 233 W N 0.406 121.739 121.300 0.055 0.000 2.358 233 W HA -0.192 4.470 4.660 0.003 0.000 0.303 233 W C 1.367 177.837 176.519 -0.083 0.000 1.208 233 W CA 1.153 58.519 57.345 0.036 0.000 1.274 233 W CB 0.005 29.539 29.460 0.124 0.000 1.138 233 W HN -0.047 nan 8.180 nan 0.000 0.515 234 V N 0.953 120.793 119.914 -0.123 0.000 2.307 234 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 234 V C 2.378 178.143 176.094 -0.548 0.000 1.045 234 V CA 2.321 64.349 62.300 -0.453 0.000 1.024 234 V CB -1.169 30.523 31.823 -0.219 0.000 0.651 234 V HN 0.124 nan 8.190 nan 0.000 0.449 235 Q N 0.593 120.221 119.800 -0.287 0.000 2.096 235 Q HA -0.176 4.163 4.340 -0.000 0.000 0.204 235 Q C 2.362 178.183 176.000 -0.298 0.000 0.982 235 Q CA 2.377 58.028 55.803 -0.254 0.000 0.850 235 Q CB -0.606 28.055 28.738 -0.129 0.000 0.901 235 Q HN 0.636 nan 8.270 nan 0.000 0.422 236 S N 0.331 115.863 115.700 -0.281 0.000 2.383 236 S HA -0.030 4.439 4.470 -0.000 0.000 0.227 236 S C 1.534 175.882 174.600 -0.419 0.000 1.026 236 S CA 1.062 59.104 58.200 -0.263 0.000 0.981 236 S CB -0.232 62.885 63.200 -0.137 0.000 0.818 236 S HN 0.484 nan 8.310 nan 0.000 0.472 237 N N 1.068 119.344 118.700 -0.706 0.000 2.376 237 N HA 0.137 4.877 4.740 -0.000 0.000 0.177 237 N C 1.569 176.605 175.510 -0.789 0.000 1.024 237 N CA 0.469 53.023 53.050 -0.827 0.000 0.893 237 N CB -0.106 37.664 38.487 -1.196 0.000 0.980 237 N HN 0.322 nan 8.380 nan 0.000 0.439 238 L N 0.370 121.092 121.223 -0.834 0.000 2.093 238 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 238 L C 0.943 177.643 176.870 -0.284 0.000 1.085 238 L CA 1.109 55.641 54.840 -0.515 0.000 0.755 238 L CB 0.118 41.911 42.059 -0.444 0.000 0.904 238 L HN -0.062 nan 8.230 nan 0.000 0.435 239 K N -0.970 119.270 120.400 -0.267 0.000 3.098 239 K HA 0.187 4.507 4.320 -0.000 0.000 0.170 239 K C -1.953 174.557 176.600 -0.150 0.000 1.106 239 K CA -1.121 55.061 56.287 -0.175 0.000 0.864 239 K CB 1.166 33.576 32.500 -0.150 0.000 1.047 239 K HN -0.176 nan 8.250 nan 0.000 0.609 240 P HA -0.134 nan 4.420 nan 0.000 0.222 240 P C 0.929 178.185 177.300 -0.073 0.000 1.147 240 P CA 0.797 63.831 63.100 -0.110 0.000 0.790 240 P CB 0.256 31.898 31.700 -0.096 0.000 0.780 241 L N -0.427 120.754 121.223 -0.070 0.000 2.275 241 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 241 L C 1.670 178.511 176.870 -0.048 0.000 1.119 241 L CA 1.133 55.942 54.840 -0.053 0.000 0.790 241 L CB -0.850 41.179 42.059 -0.051 0.000 0.919 241 L HN -0.101 nan 8.230 nan 0.000 0.443 242 D N -0.191 120.174 120.400 -0.058 0.000 2.363 242 D HA 0.030 4.669 4.640 -0.000 0.000 0.220 242 D C 0.677 176.954 176.300 -0.038 0.000 0.994 242 D CA 0.549 54.519 54.000 -0.049 0.000 0.890 242 D CB 0.208 40.973 40.800 -0.059 0.000 0.906 242 D HN 0.064 nan 8.370 nan 0.000 0.530 243 I N 1.915 122.463 120.570 -0.036 0.000 2.396 243 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 243 I C 1.322 177.430 176.117 -0.016 0.000 1.056 243 I CA -0.240 61.047 61.300 -0.021 0.000 1.365 243 I CB 0.728 38.719 38.000 -0.016 0.000 1.407 243 I HN -0.139 nan 8.210 nan 0.000 0.509 244 N N 4.457 123.150 118.700 -0.011 0.000 2.188 244 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 244 N C 0.221 175.726 175.510 -0.009 0.000 1.018 244 N CA 0.861 53.904 53.050 -0.011 0.000 0.858 244 N CB 0.098 38.579 38.487 -0.010 0.000 0.989 244 N HN 0.558 nan 8.380 nan 0.000 0.426 245 E N 1.169 121.366 120.200 -0.005 0.000 2.166 245 E HA 0.092 4.441 4.350 -0.000 0.000 0.279 245 E C 0.728 177.326 176.600 -0.003 0.000 1.095 245 E CA 0.008 56.405 56.400 -0.004 0.000 0.888 245 E CB 0.929 30.628 29.700 -0.002 0.000 1.041 245 E HN 0.080 nan 8.360 nan 0.000 0.414 246 K N 1.072 121.468 120.400 -0.006 0.000 1.991 246 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 246 K C 2.018 178.618 176.600 0.000 0.000 1.049 246 K CA 2.103 58.388 56.287 -0.004 0.000 0.932 246 K CB -0.294 32.202 32.500 -0.006 0.000 0.717 246 K HN 0.658 nan 8.250 nan 0.000 0.441 247 T N -0.123 114.431 114.554 0.000 0.000 2.881 247 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 247 T C 1.772 176.480 174.700 0.014 0.000 1.068 247 T CA 0.976 63.079 62.100 0.005 0.000 1.131 247 T CB -0.214 68.653 68.868 -0.002 0.000 0.871 247 T HN 0.038 nan 8.240 nan 0.000 0.479 248 L N 1.192 122.424 121.223 0.015 0.000 2.044 248 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 248 L C 2.843 179.731 176.870 0.031 0.000 1.075 248 L CA 1.823 56.682 54.840 0.032 0.000 0.747 248 L CB -1.116 40.965 42.059 0.037 0.000 0.903 248 L HN 0.384 nan 8.230 nan 0.000 0.435 249 Q N -0.812 118.995 119.800 0.012 0.000 2.077 249 Q HA -0.316 4.023 4.340 -0.000 0.000 0.206 249 Q C 2.177 178.179 176.000 0.003 0.000 0.989 249 Q CA 2.506 58.307 55.803 -0.003 0.000 0.853 249 Q CB -0.159 28.573 28.738 -0.011 0.000 0.907 249 Q HN 0.663 nan 8.270 nan 0.000 0.418 250 Q N -0.840 118.968 119.800 0.012 0.000 2.119 250 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 250 Q C 2.061 178.088 176.000 0.044 0.000 0.972 250 Q CA 1.162 56.977 55.803 0.021 0.000 0.847 250 Q CB -0.216 28.534 28.738 0.019 0.000 0.903 250 Q HN 0.586 nan 8.270 nan 0.000 0.433 251 G N 0.880 109.713 108.800 0.055 0.000 2.418 251 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 251 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 251 G C 1.398 176.366 174.900 0.113 0.000 1.158 251 G CA 0.584 45.737 45.100 0.088 0.000 0.771 251 G HN 0.226 nan 8.290 nan 0.000 0.545 252 I N 0.225 120.845 120.570 0.083 0.000 2.226 252 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 252 I C 3.035 179.188 176.117 0.059 0.000 1.100 252 I CA 1.182 62.522 61.300 0.067 0.000 1.374 252 I CB -0.298 37.685 38.000 -0.028 0.000 1.057 252 I HN 0.249 nan 8.210 nan 0.000 0.413 253 Q N 0.534 120.352 119.800 0.030 0.000 2.096 253 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 253 Q C 2.379 178.411 176.000 0.055 0.000 0.982 253 Q CA 1.452 57.265 55.803 0.018 0.000 0.850 253 Q CB -0.175 28.562 28.738 -0.002 0.000 0.901 253 Q HN 0.520 nan 8.270 nan 0.000 0.422 254 L N 0.027 121.306 121.223 0.094 0.000 2.083 254 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 254 L C 2.413 179.436 176.870 0.253 0.000 1.083 254 L CA 0.805 55.738 54.840 0.155 0.000 0.752 254 L CB -0.516 41.643 42.059 0.167 0.000 0.899 254 L HN 0.220 nan 8.230 nan 0.000 0.433 255 A N -0.827 122.144 122.820 0.251 0.000 2.067 255 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 255 A C 2.048 179.861 177.584 0.382 0.000 1.158 255 A CA 1.208 53.452 52.037 0.344 0.000 0.661 255 A CB -0.250 18.987 19.000 0.394 0.000 0.801 255 A HN 0.503 nan 8.150 nan 0.000 0.452 256 Q N -0.038 119.901 119.800 0.231 0.000 2.247 256 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 256 Q C -0.154 175.866 176.000 0.034 0.000 0.872 256 Q CA -0.322 55.559 55.803 0.129 0.000 0.951 256 Q CB 0.443 29.184 28.738 0.005 0.000 1.099 256 Q HN 0.505 nan 8.270 nan 0.000 0.501 257 S N 1.123 116.819 115.700 -0.007 0.000 2.572 257 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 257 S C 0.074 174.465 174.600 -0.349 0.000 1.341 257 S CA -0.057 57.978 58.200 -0.274 0.000 1.043 257 S CB 0.526 63.423 63.200 -0.505 0.000 0.887 257 S HN 0.238 nan 8.310 nan 0.000 0.516 258 R N 1.725 122.004 120.500 -0.368 0.000 2.204 258 R HA 0.230 4.570 4.340 -0.000 0.000 0.341 258 R C -0.333 175.800 176.300 -0.278 0.000 1.035 258 R CA -0.122 55.872 56.100 -0.176 0.000 0.887 258 R CB 0.291 30.471 30.300 -0.200 0.000 1.114 258 R HN 0.690 nan 8.270 nan 0.000 0.473 259 Y N 0.634 120.934 120.300 0.000 0.000 2.389 259 Y HA 0.120 4.672 4.550 0.003 0.000 0.292 259 Y C 0.218 175.799 175.900 -0.533 0.000 1.117 259 Y CA 0.421 58.356 58.100 -0.274 0.000 1.195 259 Y CB 0.481 38.789 38.460 -0.254 0.000 1.076 259 Y HN 0.449 nan 8.280 nan 0.000 0.548 260 W N -0.223 121.246 121.300 0.282 0.000 3.033 260 W HA 0.569 5.229 4.660 -0.001 0.000 0.336 260 W C -0.849 175.779 176.519 0.181 0.000 1.173 260 W CA -0.984 56.481 57.345 0.200 0.000 1.185 260 W CB 1.150 30.711 29.460 0.167 0.000 1.425 260 W HN -0.457 nan 8.180 nan 0.000 0.536 261 Q N 1.627 121.628 119.800 0.335 0.000 2.340 261 Q HA 0.609 4.949 4.340 -0.000 0.000 0.268 261 Q C -0.838 175.183 176.000 0.035 0.000 1.031 261 Q CA -0.514 55.319 55.803 0.050 0.000 0.804 261 Q CB 2.034 30.733 28.738 -0.065 0.000 1.286 261 Q HN 0.510 nan 8.270 nan 0.000 0.448 262 T N 0.964 115.490 114.554 -0.047 0.000 2.890 262 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 262 T C 0.644 175.287 174.700 -0.095 0.000 0.993 262 T CA 0.293 62.367 62.100 -0.043 0.000 0.979 262 T CB 1.279 70.140 68.868 -0.012 0.000 0.967 262 T HN 0.965 nan 8.240 nan 0.000 0.441 263 G N 4.950 113.696 108.800 -0.091 0.000 2.591 263 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.298 263 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.298 263 G C 0.411 175.219 174.900 -0.154 0.000 1.195 263 G CA 0.735 45.776 45.100 -0.098 0.000 0.989 263 G HN 1.166 nan 8.290 nan 0.000 0.551 264 D N -0.006 120.310 120.400 -0.140 0.000 2.340 264 D HA 0.303 4.943 4.640 -0.000 0.000 0.217 264 D C 1.104 177.283 176.300 -0.201 0.000 1.081 264 D CA 0.227 54.132 54.000 -0.157 0.000 0.842 264 D CB 0.118 40.868 40.800 -0.083 0.000 0.934 264 D HN 0.463 nan 8.370 nan 0.000 0.511 265 M N 0.860 120.328 119.600 -0.220 0.000 2.423 265 M HA 0.381 4.861 4.480 -0.000 0.000 0.335 265 M C -1.683 174.455 176.300 -0.270 0.000 1.177 265 M CA -0.593 54.646 55.300 -0.101 0.000 1.038 265 M CB 1.533 34.169 32.600 0.061 0.000 1.641 265 M HN -0.144 nan 8.290 nan 0.000 0.455 266 Y N 1.716 122.122 120.300 0.177 0.000 2.376 266 Y HA 0.378 4.924 4.550 -0.007 0.000 0.340 266 Y C -0.222 175.836 175.900 0.263 0.000 0.965 266 Y CA -0.755 57.463 58.100 0.197 0.000 1.078 266 Y CB 1.533 40.075 38.460 0.137 0.000 1.193 266 Y HN 0.554 nan 8.280 nan 0.000 0.452 267 Q N 2.049 122.125 119.800 0.460 0.000 2.296 267 Q HA 0.539 4.879 4.340 -0.000 0.000 0.257 267 Q C 0.043 176.337 176.000 0.490 0.000 0.942 267 Q CA -0.164 55.915 55.803 0.460 0.000 0.939 267 Q CB 1.117 30.141 28.738 0.476 0.000 1.198 267 Q HN 0.898 nan 8.270 nan 0.000 0.429 268 G N 2.774 111.838 108.800 0.440 0.000 2.641 268 G HA2 0.464 4.424 3.960 -0.000 0.000 0.239 268 G HA3 0.464 4.424 3.960 -0.000 0.000 0.239 268 G C -0.889 174.195 174.900 0.306 0.000 1.402 268 G CA -0.821 44.562 45.100 0.471 0.000 1.046 268 G HN 0.601 nan 8.290 nan 0.000 0.565 269 L N 1.236 122.617 121.223 0.262 0.000 2.288 269 L HA 0.426 4.766 4.340 -0.000 0.000 0.283 269 L C 1.423 178.353 176.870 0.100 0.000 1.072 269 L CA 0.509 55.380 54.840 0.051 0.000 0.862 269 L CB 0.375 42.457 42.059 0.038 0.000 1.245 269 L HN 1.044 nan 8.230 nan 0.000 0.432 270 G N 2.113 110.943 108.800 0.050 0.000 4.039 270 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 270 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 270 G C 0.052 175.013 174.900 0.102 0.000 1.391 270 G CA -0.171 44.957 45.100 0.046 0.000 0.920 270 G HN 0.519 nan 8.290 nan 0.000 0.599 271 W N 2.449 123.886 121.300 0.229 0.000 2.170 271 W HA 0.539 5.200 4.660 0.003 0.000 0.342 271 W C 0.860 177.527 176.519 0.247 0.000 1.294 271 W CA -0.113 57.360 57.345 0.213 0.000 1.246 271 W CB 0.361 29.919 29.460 0.164 0.000 1.156 271 W HN 0.333 nan 8.180 nan 0.000 0.572 272 E N 1.762 122.311 120.200 0.581 0.000 2.227 272 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 272 E C -0.802 176.095 176.600 0.496 0.000 0.907 272 E CA -1.123 55.583 56.400 0.510 0.000 0.786 272 E CB 1.657 31.646 29.700 0.481 0.000 1.191 272 E HN 0.178 nan 8.360 nan 0.000 0.411 273 M N 2.039 121.881 119.600 0.404 0.000 2.518 273 M HA 0.482 4.962 4.480 -0.000 0.000 0.300 273 M C -1.522 175.001 176.300 0.371 0.000 1.175 273 M CA -0.387 55.093 55.300 0.301 0.000 0.890 273 M CB 1.738 34.450 32.600 0.186 0.000 1.710 273 M HN 0.294 nan 8.290 nan 0.000 0.453 274 L N 0.428 121.835 121.223 0.308 0.000 2.393 274 L HA 0.547 4.887 4.340 -0.000 0.000 0.260 274 L C -0.789 176.249 176.870 0.279 0.000 1.002 274 L CA -0.709 54.319 54.840 0.314 0.000 0.818 274 L CB 1.883 44.036 42.059 0.157 0.000 1.369 274 L HN 0.546 nan 8.230 nan 0.000 0.412 275 D N 0.934 121.492 120.400 0.262 0.000 2.455 275 D HA -0.040 4.599 4.640 -0.000 0.000 0.241 275 D C -0.882 175.557 176.300 0.232 0.000 1.138 275 D CA 0.243 54.361 54.000 0.196 0.000 0.877 275 D CB 1.083 41.969 40.800 0.143 0.000 1.187 275 D HN 0.355 nan 8.370 nan 0.000 0.451 276 W N 4.742 126.095 121.300 0.088 0.000 2.390 276 W HA 0.262 4.926 4.660 0.007 0.000 0.312 276 W C -2.253 174.315 176.519 0.082 0.000 1.123 276 W CA -1.789 55.626 57.345 0.116 0.000 1.202 276 W CB 1.097 30.642 29.460 0.141 0.000 1.251 276 W HN 0.235 nan 8.180 nan 0.000 0.511 277 P HA 0.174 nan 4.420 nan 0.000 0.275 277 P C -0.757 176.221 177.300 -0.536 0.000 1.228 277 P CA -0.075 62.270 63.100 -1.258 0.000 0.786 277 P CB 1.673 32.801 31.700 -0.953 0.000 0.927 278 V N 1.873 121.493 119.914 -0.490 0.000 2.716 278 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 278 V C 0.761 176.560 176.094 -0.491 0.000 1.053 278 V CA -0.901 61.193 62.300 -0.343 0.000 0.984 278 V CB 1.082 32.696 31.823 -0.347 0.000 1.021 278 V HN 0.585 nan 8.190 nan 0.000 0.467 279 N N 4.683 123.133 118.700 -0.417 0.000 2.405 279 N HA 0.191 4.931 4.740 -0.000 0.000 0.260 279 N C -1.315 173.804 175.510 -0.651 0.000 1.152 279 N CA -1.960 50.821 53.050 -0.448 0.000 0.948 279 N CB 1.402 39.715 38.487 -0.289 0.000 1.111 279 N HN 0.331 nan 8.380 nan 0.000 0.485 280 P HA -0.135 nan 4.420 nan 0.000 0.215 280 P C 0.470 177.381 177.300 -0.649 0.000 1.153 280 P CA 1.140 63.507 63.100 -1.222 0.000 0.853 280 P CB 0.431 31.122 31.700 -1.681 0.000 0.788 281 D N -0.435 119.701 120.400 -0.441 0.000 2.182 281 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 281 D C 2.165 178.323 176.300 -0.237 0.000 0.986 281 D CA 1.196 55.032 54.000 -0.273 0.000 0.847 281 D CB -0.445 40.237 40.800 -0.197 0.000 0.942 281 D HN 0.172 nan 8.370 nan 0.000 0.467 282 S N 0.525 116.065 115.700 -0.266 0.000 2.355 282 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 282 S C 2.233 176.725 174.600 -0.181 0.000 1.031 282 S CA 1.039 59.118 58.200 -0.203 0.000 0.993 282 S CB -0.197 62.884 63.200 -0.200 0.000 0.859 282 S HN 0.388 nan 8.310 nan 0.000 0.453 283 I N -0.871 119.540 120.570 -0.265 0.000 2.353 283 I HA 0.016 4.185 4.170 -0.000 0.000 0.248 283 I C 2.120 178.178 176.117 -0.098 0.000 1.119 283 I CA 1.093 62.290 61.300 -0.171 0.000 1.417 283 I CB -0.539 37.249 38.000 -0.353 0.000 1.078 283 I HN 0.234 nan 8.210 nan 0.000 0.421 284 I N 2.294 122.757 120.570 -0.179 0.000 2.133 284 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 284 I C 2.295 178.357 176.117 -0.092 0.000 1.074 284 I CA 2.164 63.389 61.300 -0.126 0.000 1.342 284 I CB -0.723 37.191 38.000 -0.145 0.000 1.053 284 I HN 0.291 nan 8.210 nan 0.000 0.404 285 N N 0.598 119.238 118.700 -0.101 0.000 2.166 285 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 285 N C 1.935 177.408 175.510 -0.062 0.000 1.019 285 N CA 1.067 54.071 53.050 -0.077 0.000 0.856 285 N CB -0.342 38.096 38.487 -0.080 0.000 0.993 285 N HN 0.412 nan 8.380 nan 0.000 0.426 286 G N 0.572 109.338 108.800 -0.057 0.000 2.470 286 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 286 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 286 G C 1.581 176.467 174.900 -0.023 0.000 1.121 286 G CA 1.021 46.103 45.100 -0.031 0.000 0.766 286 G HN 0.436 nan 8.290 nan 0.000 0.553 287 S N -0.345 115.341 115.700 -0.024 0.000 2.496 287 S HA 0.015 4.484 4.470 -0.000 0.000 0.224 287 S C 0.809 175.362 174.600 -0.078 0.000 0.996 287 S CA 0.049 58.222 58.200 -0.045 0.000 0.927 287 S CB -0.011 63.161 63.200 -0.046 0.000 0.774 287 S HN 0.289 nan 8.310 nan 0.000 0.524 288 D N 2.144 122.504 120.400 -0.067 0.000 2.458 288 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 288 D C 0.360 176.620 176.300 -0.067 0.000 1.146 288 D CA 0.053 54.015 54.000 -0.063 0.000 0.877 288 D CB 0.507 41.278 40.800 -0.049 0.000 1.176 288 D HN 0.090 nan 8.370 nan 0.000 0.461 289 N N 3.429 122.089 118.700 -0.067 0.000 2.348 289 N HA -0.164 4.575 4.740 -0.000 0.000 0.185 289 N C 1.441 176.925 175.510 -0.044 0.000 1.019 289 N CA 0.540 53.550 53.050 -0.067 0.000 0.880 289 N CB -0.036 38.419 38.487 -0.053 0.000 0.965 289 N HN 0.538 nan 8.380 nan 0.000 0.437 290 K N 0.339 120.719 120.400 -0.033 0.000 2.103 290 K HA -0.041 4.278 4.320 -0.000 0.000 0.207 290 K C 1.583 178.168 176.600 -0.025 0.000 1.048 290 K CA 0.917 57.191 56.287 -0.022 0.000 0.930 290 K CB 0.159 32.647 32.500 -0.020 0.000 0.716 290 K HN 0.082 nan 8.250 nan 0.000 0.444 291 I N -0.330 120.217 120.570 -0.038 0.000 2.512 291 I HA -0.028 4.142 4.170 -0.000 0.000 0.247 291 I C 2.361 178.447 176.117 -0.051 0.000 1.094 291 I CA 0.865 62.141 61.300 -0.039 0.000 1.427 291 I CB -1.128 36.848 38.000 -0.041 0.000 1.149 291 I HN 0.100 nan 8.210 nan 0.000 0.438 292 A N 1.212 123.984 122.820 -0.079 0.000 1.978 292 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 292 A C 2.144 179.639 177.584 -0.148 0.000 1.170 292 A CA 1.417 53.371 52.037 -0.138 0.000 0.636 292 A CB -0.658 18.218 19.000 -0.207 0.000 0.810 292 A HN 0.458 nan 8.150 nan 0.000 0.448 293 L N -1.248 119.927 121.223 -0.080 0.000 2.640 293 L HA 0.295 4.635 4.340 -0.000 0.000 0.230 293 L C 1.054 177.945 176.870 0.034 0.000 1.123 293 L CA -0.102 54.735 54.840 -0.006 0.000 0.900 293 L CB -0.163 41.904 42.059 0.012 0.000 1.146 293 L HN 0.348 nan 8.230 nan 0.000 0.484 294 A N 0.772 123.599 122.820 0.010 0.000 2.302 294 A HA 0.692 5.012 4.320 -0.000 0.000 0.285 294 A C 0.414 178.002 177.584 0.006 0.000 1.105 294 A CA -0.226 51.824 52.037 0.022 0.000 0.816 294 A CB 0.543 19.545 19.000 0.002 0.000 1.067 294 A HN 0.188 nan 8.150 nan 0.000 0.489 295 A N 2.243 125.067 122.820 0.006 0.000 2.440 295 A HA 0.574 4.894 4.320 -0.000 0.000 0.251 295 A C 0.343 177.822 177.584 -0.174 0.000 1.089 295 A CA -0.083 51.880 52.037 -0.124 0.000 0.779 295 A CB 0.120 18.974 19.000 -0.242 0.000 1.022 295 A HN 0.736 nan 8.150 nan 0.000 0.492 296 R N 2.287 122.660 120.500 -0.212 0.000 2.621 296 R HA 0.441 4.781 4.340 -0.000 0.000 0.284 296 R C -3.162 173.006 176.300 -0.220 0.000 0.998 296 R CA -2.018 53.978 56.100 -0.173 0.000 0.895 296 R CB 2.048 32.292 30.300 -0.094 0.000 1.195 296 R HN 0.522 nan 8.270 nan 0.000 0.450 297 P HA 0.058 nan 4.420 nan 0.000 0.271 297 P C -0.084 177.158 177.300 -0.097 0.000 1.216 297 P CA -0.208 62.786 63.100 -0.176 0.000 0.771 297 P CB 0.763 32.388 31.700 -0.125 0.000 0.864 298 V N 0.399 120.264 119.914 -0.082 0.000 2.547 298 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 298 V C 0.036 176.246 176.094 0.194 0.000 1.040 298 V CA -0.987 61.345 62.300 0.053 0.000 0.913 298 V CB 1.861 33.660 31.823 -0.039 0.000 0.992 298 V HN 0.450 nan 8.190 nan 0.000 0.449 299 K N 3.227 123.783 120.400 0.262 0.000 2.293 299 K HA 0.712 5.032 4.320 -0.000 0.000 0.267 299 K C 0.119 176.931 176.600 0.354 0.000 1.010 299 K CA -0.351 56.092 56.287 0.259 0.000 0.875 299 K CB 1.444 34.029 32.500 0.142 0.000 1.106 299 K HN 1.147 nan 8.250 nan 0.000 0.450 300 A N 5.431 128.450 122.820 0.331 0.000 2.540 300 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 300 A C 0.131 177.675 177.584 -0.067 0.000 1.061 300 A CA -0.099 51.922 52.037 -0.027 0.000 0.758 300 A CB -0.038 18.928 19.000 -0.057 0.000 0.991 300 A HN 0.661 nan 8.150 nan 0.000 0.502 301 I N 3.876 124.332 120.570 -0.189 0.000 2.307 301 I HA 0.215 4.384 4.170 -0.000 0.000 0.287 301 I C 0.603 176.629 176.117 -0.152 0.000 1.054 301 I CA 0.239 61.475 61.300 -0.107 0.000 1.218 301 I CB 0.167 38.125 38.000 -0.071 0.000 1.398 301 I HN 0.679 nan 8.210 nan 0.000 0.475 302 T N 4.940 119.438 114.554 -0.092 0.000 2.893 302 T HA 0.655 5.005 4.350 -0.000 0.000 0.324 302 T C -1.588 173.079 174.700 -0.056 0.000 1.082 302 T CA -1.151 60.901 62.100 -0.080 0.000 0.983 302 T CB 1.258 70.096 68.868 -0.049 0.000 1.005 302 T HN 0.403 nan 8.240 nan 0.000 0.475 303 P HA 0.531 nan 4.420 nan 0.000 0.278 303 P C -3.014 174.205 177.300 -0.135 0.000 1.266 303 P CA -2.095 60.952 63.100 -0.088 0.000 0.807 303 P CB -0.159 31.501 31.700 -0.066 0.000 1.094 304 P HA 0.046 nan 4.420 nan 0.000 0.264 304 P C -0.292 176.849 177.300 -0.265 0.000 1.183 304 P CA 0.457 63.365 63.100 -0.321 0.000 0.763 304 P CB -0.118 31.233 31.700 -0.581 0.000 0.807 305 T N 5.957 120.359 114.554 -0.253 0.000 2.834 305 T HA 0.212 4.562 4.350 -0.000 0.000 0.298 305 T C -2.062 172.504 174.700 -0.224 0.000 0.966 305 T CA -0.960 61.016 62.100 -0.207 0.000 1.141 305 T CB -0.249 68.492 68.868 -0.211 0.000 0.905 305 T HN 0.279 nan 8.240 nan 0.000 0.535 306 P HA 0.187 nan 4.420 nan 0.000 0.269 306 P C -0.476 176.745 177.300 -0.132 0.000 1.217 306 P CA -0.484 62.532 63.100 -0.139 0.000 0.783 306 P CB 0.293 31.936 31.700 -0.096 0.000 0.898 307 A N 2.086 124.843 122.820 -0.105 0.000 2.572 307 A HA 0.040 4.360 4.320 -0.000 0.000 0.256 307 A C 0.164 177.691 177.584 -0.094 0.000 1.041 307 A CA 0.294 52.276 52.037 -0.092 0.000 0.790 307 A CB -0.919 18.042 19.000 -0.066 0.000 0.947 307 A HN 0.360 nan 8.150 nan 0.000 0.518 308 V N 5.527 125.377 119.914 -0.107 0.000 2.406 308 V HA 0.153 4.272 4.120 -0.000 0.000 0.272 308 V C 1.641 177.695 176.094 -0.067 0.000 1.043 308 V CA -0.129 62.116 62.300 -0.092 0.000 0.915 308 V CB 0.864 32.616 31.823 -0.118 0.000 0.988 308 V HN 1.097 nan 8.190 nan 0.000 0.466 309 R N 4.187 124.656 120.500 -0.052 0.000 2.081 309 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 309 R C 1.350 177.632 176.300 -0.031 0.000 1.131 309 R CA 1.374 57.445 56.100 -0.048 0.000 0.960 309 R CB -0.031 30.243 30.300 -0.044 0.000 0.856 309 R HN 0.803 nan 8.270 nan 0.000 0.436 310 A N 0.840 123.669 122.820 0.016 0.000 3.063 310 A HA 0.276 4.596 4.320 -0.000 0.000 0.263 310 A C -0.787 176.892 177.584 0.159 0.000 1.736 310 A CA 0.002 52.102 52.037 0.105 0.000 1.408 310 A CB 0.087 19.178 19.000 0.152 0.000 1.108 310 A HN 0.174 nan 8.150 nan 0.000 0.621 311 S N 0.486 116.240 115.700 0.089 0.000 2.548 311 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 311 S C -0.895 173.768 174.600 0.106 0.000 1.098 311 S CA -0.582 57.686 58.200 0.113 0.000 0.930 311 S CB 1.152 64.340 63.200 -0.020 0.000 1.070 311 S HN 0.683 nan 8.310 nan 0.000 0.480 312 W N 4.200 125.523 121.300 0.039 0.000 2.342 312 W HA 0.525 5.182 4.660 -0.005 0.000 0.310 312 W C -1.735 174.638 176.519 -0.243 0.000 1.128 312 W CA -0.455 56.849 57.345 -0.068 0.000 1.322 312 W CB 0.454 29.973 29.460 0.098 0.000 1.251 312 W HN 0.331 nan 8.180 nan 0.000 0.439 313 V N 7.551 127.024 119.914 -0.734 0.000 2.459 313 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 313 V C -0.086 175.581 176.094 -0.712 0.000 1.029 313 V CA -0.422 61.410 62.300 -0.780 0.000 0.874 313 V CB 1.323 32.233 31.823 -1.522 0.000 0.985 313 V HN 0.659 nan 8.190 nan 0.000 0.438 314 H N 2.391 121.373 119.070 -0.146 0.000 2.981 314 H HA 0.898 5.456 4.556 0.003 0.000 0.327 314 H C -1.302 174.283 175.328 0.429 0.000 1.342 314 H CA -1.269 54.827 56.048 0.079 0.000 1.123 314 H CB 2.227 32.080 29.762 0.152 0.000 1.851 314 H HN 0.451 nan 8.280 nan 0.000 0.531 315 K N 1.277 121.795 120.400 0.197 0.000 2.570 315 K HA 0.248 4.568 4.320 -0.000 0.000 0.256 315 K C -1.296 175.418 176.600 0.191 0.000 0.939 315 K CA -0.066 56.288 56.287 0.112 0.000 0.833 315 K CB 2.037 34.602 32.500 0.108 0.000 1.318 315 K HN 0.916 nan 8.250 nan 0.000 0.433 316 T N -0.013 114.664 114.554 0.206 0.000 2.899 316 T HA 0.822 5.172 4.350 -0.000 0.000 0.284 316 T C 0.358 175.162 174.700 0.172 0.000 1.004 316 T CA -0.392 61.865 62.100 0.262 0.000 1.043 316 T CB 1.511 70.439 68.868 0.100 0.000 1.013 316 T HN 0.643 nan 8.240 nan 0.000 0.518 317 G N -0.462 108.445 108.800 0.178 0.000 2.753 317 G HA2 0.712 4.672 3.960 -0.000 0.000 0.297 317 G HA3 0.712 4.672 3.960 -0.000 0.000 0.297 317 G C -1.432 173.565 174.900 0.161 0.000 1.430 317 G CA -0.592 44.613 45.100 0.175 0.000 1.040 317 G HN 1.093 nan 8.290 nan 0.000 0.530 318 A N 0.946 123.855 122.820 0.148 0.000 2.539 318 A HA 0.983 5.303 4.320 -0.000 0.000 0.296 318 A C 0.130 177.805 177.584 0.151 0.000 1.073 318 A CA -0.002 52.127 52.037 0.154 0.000 0.700 318 A CB 1.801 20.856 19.000 0.092 0.000 1.296 318 A HN 1.722 nan 8.150 nan 0.000 0.405 319 T N -1.902 112.781 114.554 0.216 0.000 2.807 319 T HA 0.620 4.970 4.350 -0.000 0.000 0.277 319 T C 1.369 176.181 174.700 0.188 0.000 1.006 319 T CA 0.129 62.337 62.100 0.180 0.000 1.006 319 T CB 0.939 69.963 68.868 0.259 0.000 1.274 319 T HN 1.416 nan 8.240 nan 0.000 0.569 320 G N -0.253 108.642 108.800 0.158 0.000 2.469 320 G HA2 0.091 4.050 3.960 -0.000 0.000 0.220 320 G HA3 0.091 4.050 3.960 -0.000 0.000 0.220 320 G C 1.203 176.200 174.900 0.160 0.000 1.136 320 G CA 0.681 45.861 45.100 0.133 0.000 0.759 320 G HN 1.134 nan 8.290 nan 0.000 0.562 321 G N -1.454 107.492 108.800 0.242 0.000 3.192 321 G HA2 0.471 4.431 3.960 -0.000 0.000 0.239 321 G HA3 0.471 4.431 3.960 -0.000 0.000 0.239 321 G C -0.359 174.537 174.900 -0.007 0.000 1.084 321 G CA -0.450 44.719 45.100 0.115 0.000 0.784 321 G HN 0.206 nan 8.290 nan 0.000 0.540 322 F N -0.544 119.536 119.950 0.216 0.000 2.599 322 F HA 0.683 5.210 4.527 -0.001 0.000 0.311 322 F C 0.271 176.209 175.800 0.231 0.000 1.076 322 F CA -1.052 57.113 58.000 0.275 0.000 0.937 322 F CB 2.504 41.688 39.000 0.307 0.000 1.282 322 F HN 0.007 nan 8.300 nan 0.000 0.460 323 G N 0.927 109.996 108.800 0.447 0.000 2.723 323 G HA2 0.594 4.554 3.960 -0.000 0.000 0.295 323 G HA3 0.594 4.554 3.960 -0.000 0.000 0.295 323 G C -1.602 173.472 174.900 0.289 0.000 1.464 323 G CA -0.585 44.672 45.100 0.261 0.000 1.012 323 G HN 0.564 nan 8.290 nan 0.000 0.522 324 S N 0.175 116.016 115.700 0.235 0.000 2.634 324 S HA 0.814 5.284 4.470 -0.000 0.000 0.296 324 S C -1.697 173.094 174.600 0.319 0.000 1.104 324 S CA -0.648 57.712 58.200 0.267 0.000 0.920 324 S CB 2.056 65.410 63.200 0.258 0.000 1.111 324 S HN 0.689 nan 8.310 nan 0.000 0.493 325 Y N 0.823 121.231 120.300 0.180 0.000 2.521 325 Y HA 0.532 5.081 4.550 -0.002 0.000 0.332 325 Y C -1.685 174.369 175.900 0.258 0.000 1.121 325 Y CA -0.981 57.240 58.100 0.202 0.000 1.037 325 Y CB 1.128 39.704 38.460 0.193 0.000 1.330 325 Y HN 0.606 nan 8.280 nan 0.000 0.452 326 V N 1.794 121.525 119.914 -0.305 0.000 2.638 326 V HA 1.062 5.182 4.120 -0.000 0.000 0.306 326 V C -0.936 174.907 176.094 -0.419 0.000 1.052 326 V CA -0.476 61.748 62.300 -0.127 0.000 0.885 326 V CB 1.071 33.078 31.823 0.306 0.000 0.999 326 V HN 1.311 nan 8.190 nan 0.000 0.424 327 A N 4.604 127.221 122.820 -0.338 0.000 2.520 327 A HA 1.039 5.358 4.320 -0.000 0.000 0.298 327 A C -1.138 176.177 177.584 -0.450 0.000 1.051 327 A CA -0.580 51.122 52.037 -0.560 0.000 0.690 327 A CB 1.820 20.399 19.000 -0.701 0.000 1.281 327 A HN 2.076 nan 8.150 nan 0.000 0.402 328 F N -0.526 118.979 119.950 -0.742 0.000 2.668 328 F HA 0.842 5.370 4.527 0.002 0.000 0.309 328 F C -1.401 174.041 175.800 -0.597 0.000 1.117 328 F CA -1.302 56.338 58.000 -0.600 0.000 0.951 328 F CB 1.298 40.009 39.000 -0.482 0.000 1.323 328 F HN 0.296 nan 8.300 nan 0.000 0.451 329 I N 2.562 122.945 120.570 -0.311 0.000 2.466 329 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 329 I C -2.146 173.859 176.117 -0.188 0.000 1.033 329 I CA -1.856 59.228 61.300 -0.359 0.000 1.123 329 I CB 1.808 39.446 38.000 -0.605 0.000 1.237 329 I HN 0.383 nan 8.210 nan 0.000 0.460 330 P HA -0.214 nan 4.420 nan 0.000 0.215 330 P C 1.494 178.728 177.300 -0.110 0.000 1.153 330 P CA 1.151 64.213 63.100 -0.062 0.000 0.853 330 P CB 0.366 32.042 31.700 -0.041 0.000 0.788 331 E N 0.226 120.356 120.200 -0.117 0.000 2.130 331 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 331 E C 1.340 177.866 176.600 -0.125 0.000 0.998 331 E CA 1.566 57.907 56.400 -0.099 0.000 0.806 331 E CB -0.357 29.303 29.700 -0.067 0.000 0.738 331 E HN 0.045 nan 8.360 nan 0.000 0.459 332 K N 0.108 120.396 120.400 -0.187 0.000 2.358 332 K HA 0.058 4.377 4.320 -0.000 0.000 0.197 332 K C -0.136 176.353 176.600 -0.185 0.000 1.025 332 K CA 0.197 56.368 56.287 -0.192 0.000 1.104 332 K CB 0.724 33.061 32.500 -0.272 0.000 0.855 332 K HN 0.113 nan 8.250 nan 0.000 0.531 333 E N 0.797 120.897 120.200 -0.167 0.000 2.360 333 E HA -0.229 4.121 4.350 -0.000 0.000 0.238 333 E C -0.834 175.673 176.600 -0.155 0.000 1.186 333 E CA 0.491 56.793 56.400 -0.162 0.000 0.719 333 E CB -1.313 28.288 29.700 -0.165 0.000 1.236 333 E HN 0.113 nan 8.360 nan 0.000 0.386 334 L N -0.659 120.477 121.223 -0.145 0.000 2.386 334 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 334 L C 0.109 176.925 176.870 -0.090 0.000 0.993 334 L CA 0.316 55.096 54.840 -0.100 0.000 0.819 334 L CB 2.068 44.048 42.059 -0.131 0.000 1.294 334 L HN 0.075 nan 8.230 nan 0.000 0.414 335 G N 4.064 112.843 108.800 -0.034 0.000 2.623 335 G HA2 0.627 4.587 3.960 -0.000 0.000 0.290 335 G HA3 0.627 4.587 3.960 -0.000 0.000 0.290 335 G C -2.226 172.693 174.900 0.031 0.000 1.437 335 G CA -0.469 44.614 45.100 -0.027 0.000 0.798 335 G HN 0.780 nan 8.290 nan 0.000 0.488 336 I N -0.120 120.474 120.570 0.040 0.000 2.752 336 I HA 0.638 4.808 4.170 -0.000 0.000 0.295 336 I C -1.343 174.856 176.117 0.136 0.000 1.219 336 I CA -0.971 60.399 61.300 0.117 0.000 1.030 336 I CB 2.304 40.398 38.000 0.155 0.000 1.259 336 I HN 0.377 nan 8.210 nan 0.000 0.423 337 V N 7.341 127.372 119.914 0.195 0.000 2.531 337 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 337 V C -0.466 175.774 176.094 0.244 0.000 1.034 337 V CA -0.440 61.991 62.300 0.218 0.000 0.865 337 V CB 1.789 33.753 31.823 0.236 0.000 0.995 337 V HN 0.647 nan 8.190 nan 0.000 0.424 338 M N 6.147 125.898 119.600 0.253 0.000 2.085 338 M HA 0.592 5.072 4.480 -0.000 0.000 0.309 338 M C -1.291 175.114 176.300 0.176 0.000 0.947 338 M CA -0.113 55.332 55.300 0.241 0.000 0.918 338 M CB 1.767 34.556 32.600 0.314 0.000 1.504 338 M HN 0.401 nan 8.290 nan 0.000 0.420 339 L N 3.055 124.279 121.223 0.003 0.000 2.325 339 L HA 0.937 5.277 4.340 -0.000 0.000 0.281 339 L C -0.360 176.334 176.870 -0.293 0.000 1.004 339 L CA -0.694 53.996 54.840 -0.250 0.000 0.823 339 L CB 1.621 43.214 42.059 -0.777 0.000 1.236 339 L HN 0.768 nan 8.230 nan 0.000 0.415 340 A N 2.105 125.016 122.820 0.152 0.000 2.386 340 A HA 0.576 4.896 4.320 -0.000 0.000 0.311 340 A C -0.150 177.765 177.584 0.551 0.000 1.068 340 A CA -0.754 51.495 52.037 0.353 0.000 0.743 340 A CB 1.134 20.344 19.000 0.350 0.000 1.258 340 A HN 0.756 nan 8.150 nan 0.000 0.429 341 N N 1.330 120.298 118.700 0.446 0.000 2.597 341 N HA 0.140 4.880 4.740 -0.000 0.000 0.269 341 N C -0.436 175.045 175.510 -0.049 0.000 1.204 341 N CA -0.022 52.969 53.050 -0.099 0.000 0.947 341 N CB 0.154 38.568 38.487 -0.122 0.000 1.258 341 N HN 0.582 nan 8.380 nan 0.000 0.508 342 K N 0.143 120.616 120.400 0.123 0.000 2.525 342 K HA 0.214 4.534 4.320 -0.000 0.000 0.254 342 K C -1.526 175.250 176.600 0.293 0.000 0.934 342 K CA -0.704 55.683 56.287 0.167 0.000 0.802 342 K CB 1.260 33.852 32.500 0.153 0.000 1.295 342 K HN -0.034 nan 8.250 nan 0.000 0.433 343 N N 4.050 122.885 118.700 0.226 0.000 2.508 343 N HA 0.079 4.819 4.740 -0.000 0.000 0.253 343 N C -1.400 174.230 175.510 0.199 0.000 1.145 343 N CA -0.031 53.138 53.050 0.197 0.000 0.973 343 N CB -0.208 38.364 38.487 0.141 0.000 1.305 343 N HN 0.439 nan 8.380 nan 0.000 0.506 344 Y N 1.357 121.699 120.300 0.069 0.000 2.496 344 Y HA 0.761 5.311 4.550 -0.000 0.000 0.331 344 Y C -2.470 173.449 175.900 0.032 0.000 1.140 344 Y CA -3.112 55.013 58.100 0.041 0.000 1.166 344 Y CB 0.141 38.618 38.460 0.030 0.000 1.249 344 Y HN 0.266 nan 8.280 nan 0.000 0.479 345 P HA 0.001 nan 4.420 nan 0.000 0.264 345 P C 0.009 177.187 177.300 -0.204 0.000 1.183 345 P CA 0.264 63.318 63.100 -0.077 0.000 0.763 345 P CB 0.733 32.438 31.700 0.008 0.000 0.807 346 N N 4.540 123.125 118.700 -0.192 0.000 2.061 346 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 346 N C -0.878 174.522 175.510 -0.184 0.000 1.030 346 N CA 1.946 54.868 53.050 -0.214 0.000 0.856 346 N CB -1.982 36.413 38.487 -0.154 0.000 1.023 346 N HN 0.458 nan 8.380 nan 0.000 0.424 347 P HA -0.041 nan 4.420 nan 0.000 0.218 347 P C 1.030 178.303 177.300 -0.045 0.000 1.148 347 P CA 1.409 64.461 63.100 -0.080 0.000 0.822 347 P CB -0.071 31.598 31.700 -0.052 0.000 0.784 348 A N 0.114 122.932 122.820 -0.003 0.000 1.930 348 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 348 A C 2.202 179.857 177.584 0.120 0.000 1.175 348 A CA 1.324 53.416 52.037 0.092 0.000 0.627 348 A CB -0.897 18.230 19.000 0.211 0.000 0.815 348 A HN 0.121 nan 8.150 nan 0.000 0.443 349 R N -0.560 119.948 120.500 0.012 0.000 2.066 349 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 349 R C 1.985 178.202 176.300 -0.138 0.000 1.131 349 R CA 1.504 57.588 56.100 -0.026 0.000 0.955 349 R CB -0.774 29.377 30.300 -0.248 0.000 0.851 349 R HN 0.361 nan 8.270 nan 0.000 0.432 350 V N 1.809 121.537 119.914 -0.309 0.000 2.358 350 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 350 V C 2.101 178.261 176.094 0.111 0.000 1.047 350 V CA 1.887 64.062 62.300 -0.207 0.000 1.035 350 V CB -0.542 31.177 31.823 -0.173 0.000 0.658 350 V HN 0.296 nan 8.190 nan 0.000 0.452 351 D N 0.410 120.855 120.400 0.076 0.000 2.104 351 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 351 D C 2.209 178.645 176.300 0.226 0.000 0.994 351 D CA 1.819 55.909 54.000 0.150 0.000 0.830 351 D CB 0.005 40.856 40.800 0.085 0.000 0.959 351 D HN 0.386 nan 8.370 nan 0.000 0.452 352 A N 0.919 123.845 122.820 0.176 0.000 1.877 352 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 352 A C 2.420 180.148 177.584 0.240 0.000 1.186 352 A CA 2.628 54.766 52.037 0.169 0.000 0.620 352 A CB -0.932 18.148 19.000 0.134 0.000 0.822 352 A HN 0.307 nan 8.150 nan 0.000 0.443 353 A N -1.102 121.929 122.820 0.351 0.000 1.902 353 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 353 A C 2.133 180.058 177.584 0.568 0.000 1.181 353 A CA 1.494 53.830 52.037 0.499 0.000 0.623 353 A CB -0.959 18.522 19.000 0.802 0.000 0.818 353 A HN 0.910 nan 8.150 nan 0.000 0.443 354 W N 0.782 122.319 121.300 0.396 0.000 2.355 354 W HA -0.202 4.453 4.660 -0.008 0.000 0.309 354 W C 1.954 178.608 176.519 0.225 0.000 1.206 354 W CA 1.902 59.431 57.345 0.307 0.000 1.284 354 W CB -0.476 29.014 29.460 0.050 0.000 1.145 354 W HN 0.514 nan 8.180 nan 0.000 0.502 355 Q N 0.461 120.295 119.800 0.057 0.000 2.112 355 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 355 Q C 2.274 178.211 176.000 -0.105 0.000 0.987 355 Q CA 2.336 58.085 55.803 -0.090 0.000 0.858 355 Q CB -0.425 28.339 28.738 0.043 0.000 0.905 355 Q HN 0.417 nan 8.270 nan 0.000 0.420 356 I N 0.315 120.889 120.570 0.007 0.000 2.193 356 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 356 I C 2.211 178.327 176.117 -0.001 0.000 1.084 356 I CA 0.961 62.266 61.300 0.008 0.000 1.365 356 I CB -0.196 37.837 38.000 0.055 0.000 1.064 356 I HN 0.165 nan 8.210 nan 0.000 0.410 357 L N 0.335 121.595 121.223 0.063 0.000 2.093 357 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 357 L C 2.257 179.112 176.870 -0.026 0.000 1.085 357 L CA 1.323 56.204 54.840 0.068 0.000 0.755 357 L CB -0.784 41.391 42.059 0.193 0.000 0.904 357 L HN 0.335 nan 8.230 nan 0.000 0.435 358 N N 0.521 119.070 118.700 -0.252 0.000 2.244 358 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 358 N C 1.771 177.171 175.510 -0.183 0.000 1.016 358 N CA 1.355 54.161 53.050 -0.406 0.000 0.866 358 N CB 0.035 37.798 38.487 -1.207 0.000 0.980 358 N HN 0.266 nan 8.380 nan 0.000 0.430 359 A N -0.074 122.653 122.820 -0.156 0.000 1.969 359 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 359 A C 2.068 179.637 177.584 -0.025 0.000 1.169 359 A CA 0.882 52.871 52.037 -0.080 0.000 0.635 359 A CB -0.418 18.535 19.000 -0.078 0.000 0.810 359 A HN 0.357 nan 8.150 nan 0.000 0.445 360 L N -0.491 120.732 121.223 0.001 0.000 2.416 360 L HA 0.041 4.381 4.340 -0.000 0.000 0.216 360 L C 1.388 178.351 176.870 0.155 0.000 1.098 360 L CA -0.048 54.839 54.840 0.078 0.000 0.840 360 L CB -0.364 41.749 42.059 0.089 0.000 0.981 360 L HN 0.585 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.854 119.800 0.091 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 361 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481