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 2zj9_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 MKTRVFQPLK LNHTWINVPS AEEKNYAWGY DATA SEQUENCE REGKAVHVSP RALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDII INXXXNKIAL AARPVKPITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVAAA 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 0.000 177.428 177.584 -0.260 0.000 1.274 4 A CA 0.000 51.893 52.037 -0.241 0.000 0.836 4 A CB 0.000 18.862 19.000 -0.231 0.000 0.831 5 P HA 0.017 nan 4.420 nan 0.000 0.261 5 P C 0.719 177.885 177.300 -0.222 0.000 1.158 5 P CA 0.581 63.511 63.100 -0.284 0.000 0.758 5 P CB 0.624 32.083 31.700 -0.402 0.000 0.763 6 Q N 2.945 122.663 119.800 -0.136 0.000 2.226 6 Q HA -0.218 4.103 4.340 -0.032 0.000 0.204 6 Q C 1.944 177.882 176.000 -0.103 0.000 0.975 6 Q CA 1.714 57.462 55.803 -0.093 0.000 0.866 6 Q CB -0.362 28.339 28.738 -0.062 0.000 0.915 6 Q HN 0.490 nan 8.270 nan 0.000 0.440 7 Q N -0.694 119.019 119.800 -0.145 0.000 2.170 7 Q HA -0.116 4.205 4.340 -0.032 0.000 0.203 7 Q C 1.745 177.637 176.000 -0.181 0.000 0.976 7 Q CA 1.403 57.116 55.803 -0.150 0.000 0.858 7 Q CB -0.032 28.605 28.738 -0.167 0.000 0.907 7 Q HN 0.507 nan 8.270 nan 0.000 0.433 8 I N 0.122 120.540 120.570 -0.255 0.000 2.163 8 I HA -0.283 3.868 4.170 -0.032 0.000 0.240 8 I C 1.867 177.936 176.117 -0.081 0.000 1.081 8 I CA 1.251 62.426 61.300 -0.209 0.000 1.353 8 I CB -0.525 37.312 38.000 -0.271 0.000 1.054 8 I HN 0.284 nan 8.210 nan 0.000 0.407 9 N N 0.878 119.590 118.700 0.020 0.000 2.049 9 N HA -0.263 4.458 4.740 -0.032 0.000 0.198 9 N C 1.401 176.929 175.510 0.029 0.000 1.030 9 N CA 1.959 55.070 53.050 0.101 0.000 0.870 9 N CB -0.183 38.353 38.487 0.083 0.000 1.045 9 N HN 0.324 nan 8.380 nan 0.000 0.434 10 D N 0.508 120.902 120.400 -0.009 0.000 2.084 10 D HA -0.109 4.512 4.640 -0.032 0.000 0.194 10 D C 1.853 178.167 176.300 0.024 0.000 0.990 10 D CA 0.637 54.642 54.000 0.008 0.000 0.826 10 D CB -0.271 40.518 40.800 -0.017 0.000 0.971 10 D HN 0.193 nan 8.370 nan 0.000 0.453 11 I N 0.111 120.663 120.570 -0.029 0.000 2.353 11 I HA -0.158 3.993 4.170 -0.032 0.000 0.248 11 I C 1.974 178.064 176.117 -0.046 0.000 1.119 11 I CA 0.791 62.072 61.300 -0.033 0.000 1.417 11 I CB -0.062 37.905 38.000 -0.055 0.000 1.078 11 I HN -0.171 nan 8.210 nan 0.000 0.421 12 V N 0.838 120.682 119.914 -0.116 0.000 2.343 12 V HA -0.315 3.786 4.120 -0.032 0.000 0.247 12 V C 2.630 178.719 176.094 -0.008 0.000 1.051 12 V CA 2.297 64.489 62.300 -0.181 0.000 1.036 12 V CB -1.150 30.274 31.823 -0.665 0.000 0.654 12 V HN 0.571 nan 8.190 nan 0.000 0.451 13 H N 0.280 119.341 119.070 -0.015 0.000 2.353 13 H HA -0.127 4.409 4.556 -0.033 0.000 0.300 13 H C 2.534 177.884 175.328 0.037 0.000 1.090 13 H CA 1.629 57.727 56.048 0.084 0.000 1.327 13 H CB 0.049 29.861 29.762 0.083 0.000 1.383 13 H HN 0.148 nan 8.280 nan 0.000 0.508 14 R N 0.209 120.755 120.500 0.077 0.000 2.148 14 R HA -0.064 4.256 4.340 -0.032 0.000 0.227 14 R C 1.603 177.872 176.300 -0.052 0.000 1.103 14 R CA 1.475 57.585 56.100 0.017 0.000 0.983 14 R CB -0.101 30.231 30.300 0.052 0.000 0.874 14 R HN 0.382 nan 8.270 nan 0.000 0.451 15 T N 0.596 115.114 114.554 -0.061 0.000 3.004 15 T HA 0.116 4.447 4.350 -0.032 0.000 0.243 15 T C 1.792 176.407 174.700 -0.142 0.000 1.020 15 T CA 0.235 62.294 62.100 -0.068 0.000 1.145 15 T CB 0.149 68.998 68.868 -0.031 0.000 0.876 15 T HN 0.000 nan 8.240 nan 0.000 0.449 16 I N 2.031 122.479 120.570 -0.203 0.000 2.333 16 I HA -0.044 4.107 4.170 -0.032 0.000 0.246 16 I C 2.575 178.392 176.117 -0.501 0.000 1.106 16 I CA 1.220 62.281 61.300 -0.399 0.000 1.411 16 I CB -1.832 35.791 38.000 -0.629 0.000 1.082 16 I HN 0.231 nan 8.210 nan 0.000 0.420 17 T N 2.524 116.841 114.554 -0.394 0.000 2.635 17 T HA -0.112 4.219 4.350 -0.032 0.000 0.267 17 T C -0.215 174.321 174.700 -0.273 0.000 1.040 17 T CA 1.904 63.792 62.100 -0.354 0.000 1.156 17 T CB -1.427 67.213 68.868 -0.379 0.000 0.863 17 T HN 0.228 nan 8.240 nan 0.000 0.430 18 P HA -0.012 nan 4.420 nan 0.000 0.216 18 P C 1.668 178.865 177.300 -0.171 0.000 1.150 18 P CA 0.538 63.546 63.100 -0.154 0.000 0.837 18 P CB -0.225 31.410 31.700 -0.108 0.000 0.786 19 L N -0.636 120.461 121.223 -0.210 0.000 2.042 19 L HA -0.159 4.162 4.340 -0.032 0.000 0.210 19 L C 2.198 178.891 176.870 -0.295 0.000 1.076 19 L CA 1.824 56.527 54.840 -0.228 0.000 0.749 19 L CB -1.137 40.779 42.059 -0.238 0.000 0.893 19 L HN -0.139 nan 8.230 nan 0.000 0.432 20 I N -0.701 119.662 120.570 -0.346 0.000 2.252 20 I HA -0.235 3.916 4.170 -0.032 0.000 0.245 20 I C 2.479 178.471 176.117 -0.209 0.000 1.102 20 I CA 1.280 62.386 61.300 -0.323 0.000 1.385 20 I CB -0.269 37.502 38.000 -0.382 0.000 1.064 20 I HN 0.344 nan 8.210 nan 0.000 0.414 21 E N 1.076 121.174 120.200 -0.169 0.000 2.047 21 E HA -0.285 4.046 4.350 -0.032 0.000 0.191 21 E C 2.127 178.669 176.600 -0.096 0.000 0.987 21 E CA 1.536 57.871 56.400 -0.109 0.000 0.799 21 E CB -0.263 29.387 29.700 -0.084 0.000 0.752 21 E HN 0.414 nan 8.360 nan 0.000 0.449 22 Q N -0.608 119.130 119.800 -0.103 0.000 2.096 22 Q HA -0.201 4.120 4.340 -0.032 0.000 0.204 22 Q C 1.432 177.387 176.000 -0.075 0.000 0.982 22 Q CA 1.605 57.363 55.803 -0.076 0.000 0.850 22 Q CB 0.052 28.749 28.738 -0.068 0.000 0.901 22 Q HN 0.263 nan 8.270 nan 0.000 0.422 23 Q N -0.108 119.618 119.800 -0.124 0.000 2.319 23 Q HA 0.076 4.397 4.340 -0.032 0.000 0.202 23 Q C -0.243 175.701 176.000 -0.094 0.000 0.896 23 Q CA 0.177 55.912 55.803 -0.114 0.000 0.942 23 Q CB 0.751 29.352 28.738 -0.228 0.000 1.083 23 Q HN 0.285 nan 8.270 nan 0.000 0.510 24 K N 0.681 121.024 120.400 -0.096 0.000 3.096 24 K HA -0.165 4.136 4.320 -0.032 0.000 0.266 24 K C -0.619 175.938 176.600 -0.071 0.000 1.043 24 K CA 0.236 56.481 56.287 -0.070 0.000 0.758 24 K CB -1.779 30.698 32.500 -0.039 0.000 1.260 24 K HN 0.257 nan 8.250 nan 0.000 0.481 25 I N 0.800 121.300 120.570 -0.117 0.000 2.452 25 I HA 0.033 4.184 4.170 -0.032 0.000 0.287 25 I C -0.944 175.159 176.117 -0.024 0.000 1.079 25 I CA -2.067 59.181 61.300 -0.087 0.000 1.387 25 I CB 0.899 38.782 38.000 -0.197 0.000 1.404 25 I HN 0.035 nan 8.210 nan 0.000 0.522 26 P HA -0.014 nan 4.420 nan 0.000 0.217 26 P C 0.382 177.758 177.300 0.126 0.000 1.151 26 P CA 0.553 63.673 63.100 0.033 0.000 0.828 26 P CB 0.301 31.973 31.700 -0.046 0.000 0.788 27 G N -1.266 107.661 108.800 0.212 0.000 2.746 27 G HA2 0.661 4.602 3.960 -0.032 0.000 0.297 27 G HA3 0.661 4.602 3.960 -0.032 0.000 0.297 27 G C -1.920 173.225 174.900 0.409 0.000 1.426 27 G CA -0.355 44.938 45.100 0.321 0.000 0.989 27 G HN 0.035 nan 8.290 nan 0.000 0.520 28 M N 1.383 121.252 119.600 0.449 0.000 2.470 28 M HA 0.745 5.206 4.480 -0.032 0.000 0.285 28 M C -1.290 175.321 176.300 0.517 0.000 1.213 28 M CA -0.579 54.951 55.300 0.382 0.000 0.901 28 M CB 2.334 35.025 32.600 0.151 0.000 1.718 28 M HN 0.977 nan 8.290 nan 0.000 0.469 29 A N 3.211 126.190 122.820 0.265 0.000 2.386 29 A HA 0.888 5.189 4.320 -0.032 0.000 0.311 29 A C -1.735 176.049 177.584 0.334 0.000 1.068 29 A CA -0.624 51.613 52.037 0.334 0.000 0.743 29 A CB 1.796 20.921 19.000 0.210 0.000 1.258 29 A HN 0.627 nan 8.150 nan 0.000 0.429 30 V N 0.810 121.031 119.914 0.511 0.000 2.760 30 V HA 0.775 4.876 4.120 -0.032 0.000 0.309 30 V C 0.044 176.442 176.094 0.507 0.000 1.077 30 V CA -0.244 62.340 62.300 0.474 0.000 0.910 30 V CB 1.857 34.002 31.823 0.536 0.000 1.008 30 V HN 1.428 nan 8.190 nan 0.000 0.424 31 A N 3.958 127.009 122.820 0.385 0.000 2.343 31 A HA 0.890 5.191 4.320 -0.032 0.000 0.316 31 A C -1.049 176.684 177.584 0.249 0.000 1.104 31 A CA -0.563 51.658 52.037 0.307 0.000 0.768 31 A CB 1.713 20.869 19.000 0.260 0.000 1.213 31 A HN 0.681 nan 8.150 nan 0.000 0.456 32 V N 3.427 123.497 119.914 0.260 0.000 2.417 32 V HA 0.352 4.452 4.120 -0.032 0.000 0.291 32 V C -0.742 175.470 176.094 0.197 0.000 1.024 32 V CA -0.253 62.185 62.300 0.232 0.000 0.861 32 V CB 1.290 33.272 31.823 0.264 0.000 0.985 32 V HN 0.720 nan 8.190 nan 0.000 0.436 33 I N 5.886 126.535 120.570 0.131 0.000 2.304 33 I HA 0.361 4.511 4.170 -0.032 0.000 0.291 33 I C -0.706 175.519 176.117 0.181 0.000 1.018 33 I CA -0.139 61.210 61.300 0.081 0.000 1.260 33 I CB 0.686 38.675 38.000 -0.019 0.000 1.390 33 I HN 0.590 nan 8.210 nan 0.000 0.475 34 Y N 5.353 125.719 120.300 0.110 0.000 2.338 34 Y HA 0.341 4.881 4.550 -0.016 0.000 0.333 34 Y C 0.229 176.183 175.900 0.091 0.000 0.968 34 Y CA -0.920 57.248 58.100 0.113 0.000 1.123 34 Y CB 1.150 39.710 38.460 0.167 0.000 1.165 34 Y HN 0.660 nan 8.280 nan 0.000 0.452 35 Q N 4.621 124.175 119.800 -0.410 0.000 2.435 35 Q HA -0.270 4.051 4.340 -0.032 0.000 0.312 35 Q C 1.117 177.035 176.000 -0.137 0.000 1.333 35 Q CA 1.252 56.868 55.803 -0.312 0.000 0.883 35 Q CB -1.505 27.013 28.738 -0.367 0.000 1.170 35 Q HN 1.354 nan 8.270 nan 0.000 0.443 36 G N -0.148 108.586 108.800 -0.111 0.000 2.205 36 G HA2 -0.392 3.549 3.960 -0.032 0.000 0.261 36 G HA3 -0.392 3.549 3.960 -0.032 0.000 0.261 36 G C 0.050 174.893 174.900 -0.095 0.000 0.980 36 G CA 0.689 45.728 45.100 -0.102 0.000 0.632 36 G HN 0.429 nan 8.290 nan 0.000 0.533 37 K N 1.579 121.933 120.400 -0.076 0.000 2.206 37 K HA 0.616 4.917 4.320 -0.032 0.000 0.264 37 K C -2.588 173.799 176.600 -0.355 0.000 0.967 37 K CA -2.289 53.882 56.287 -0.194 0.000 0.844 37 K CB 2.493 34.885 32.500 -0.180 0.000 1.099 37 K HN 0.064 nan 8.250 nan 0.000 0.441 38 P HA 0.155 nan 4.420 nan 0.000 0.284 38 P C -1.521 175.119 177.300 -1.099 0.000 1.253 38 P CA -0.252 62.486 63.100 -0.603 0.000 0.800 38 P CB 0.513 31.917 31.700 -0.493 0.000 0.961 39 Y N 1.561 121.576 120.300 -0.475 0.000 2.376 39 Y HA 0.440 4.966 4.550 -0.040 0.000 0.340 39 Y C 0.003 175.575 175.900 -0.547 0.000 0.965 39 Y CA -0.588 57.227 58.100 -0.475 0.000 1.078 39 Y CB 1.683 40.056 38.460 -0.145 0.000 1.193 39 Y HN 0.290 nan 8.280 nan 0.000 0.452 40 Y N 2.415 122.598 120.300 -0.194 0.000 2.446 40 Y HA 0.689 5.222 4.550 -0.029 0.000 0.338 40 Y C -0.978 174.571 175.900 -0.586 0.000 1.055 40 Y CA -1.642 56.355 58.100 -0.171 0.000 1.101 40 Y CB 1.307 39.708 38.460 -0.098 0.000 1.221 40 Y HN 0.387 nan 8.280 nan 0.000 0.460 41 F N 0.232 120.269 119.950 0.146 0.000 2.581 41 F HA 0.620 5.126 4.527 -0.035 0.000 0.311 41 F C -0.370 175.281 175.800 -0.248 0.000 1.113 41 F CA -0.934 56.954 58.000 -0.187 0.000 0.935 41 F CB 2.446 41.310 39.000 -0.225 0.000 1.232 41 F HN 0.421 nan 8.300 nan 0.000 0.445 42 T N -1.214 113.138 114.554 -0.337 0.000 2.900 42 T HA 0.656 4.986 4.350 -0.032 0.000 0.295 42 T C -1.494 173.045 174.700 -0.269 0.000 1.044 42 T CA -0.747 61.303 62.100 -0.083 0.000 0.995 42 T CB 1.826 70.724 68.868 0.051 0.000 1.072 42 T HN 0.582 nan 8.240 nan 0.000 0.473 43 W N 0.525 121.909 121.300 0.140 0.000 3.032 43 W HA 0.520 5.160 4.660 -0.033 0.000 0.335 43 W C 0.760 177.294 176.519 0.025 0.000 1.154 43 W CA -0.185 57.199 57.345 0.066 0.000 1.204 43 W CB 1.878 31.368 29.460 0.051 0.000 1.416 43 W HN 1.414 nan 8.180 nan 0.000 0.521 44 G N 1.371 110.238 108.800 0.112 0.000 2.593 44 G HA2 -0.286 3.655 3.960 -0.032 0.000 0.237 44 G HA3 -0.286 3.655 3.960 -0.032 0.000 0.237 44 G C -1.697 173.099 174.900 -0.172 0.000 1.312 44 G CA -0.534 44.493 45.100 -0.121 0.000 0.896 44 G HN 0.533 nan 8.290 nan 0.000 0.574 45 Y N 0.217 120.613 120.300 0.159 0.000 2.393 45 Y HA 0.568 5.099 4.550 -0.032 0.000 0.341 45 Y C 1.371 177.384 175.900 0.188 0.000 0.988 45 Y CA -0.272 57.913 58.100 0.143 0.000 1.078 45 Y CB 1.981 40.492 38.460 0.086 0.000 1.203 45 Y HN 0.839 nan 8.280 nan 0.000 0.453 46 A N 1.107 124.140 122.820 0.355 0.000 1.970 46 A HA -0.059 4.241 4.320 -0.032 0.000 0.216 46 A C 0.287 178.073 177.584 0.337 0.000 1.170 46 A CA 1.362 53.551 52.037 0.252 0.000 0.645 46 A CB 0.047 19.130 19.000 0.139 0.000 0.816 46 A HN 0.673 nan 8.150 nan 0.000 0.447 47 D N -1.156 119.445 120.400 0.335 0.000 2.476 47 D HA 0.406 5.027 4.640 -0.032 0.000 0.251 47 D C 0.640 177.022 176.300 0.136 0.000 1.291 47 D CA -0.456 53.754 54.000 0.350 0.000 0.939 47 D CB 0.781 41.771 40.800 0.316 0.000 1.221 47 D HN 0.133 nan 8.370 nan 0.000 0.567 48 I N 2.269 122.901 120.570 0.103 0.000 2.142 48 I HA -0.241 3.910 4.170 -0.032 0.000 0.240 48 I C 2.449 178.414 176.117 -0.253 0.000 1.078 48 I CA 1.298 62.484 61.300 -0.190 0.000 1.343 48 I CB -0.076 37.750 38.000 -0.290 0.000 1.046 48 I HN 0.461 nan 8.210 nan 0.000 0.405 49 A N 0.703 123.453 122.820 -0.118 0.000 1.908 49 A HA -0.218 4.083 4.320 -0.032 0.000 0.218 49 A C 2.209 179.721 177.584 -0.119 0.000 1.181 49 A CA 1.662 53.629 52.037 -0.117 0.000 0.627 49 A CB -0.431 18.515 19.000 -0.091 0.000 0.818 49 A HN 0.356 nan 8.150 nan 0.000 0.445 50 K N -0.721 119.632 120.400 -0.079 0.000 2.444 50 K HA 0.060 4.361 4.320 -0.032 0.000 0.193 50 K C -0.317 176.214 176.600 -0.114 0.000 1.024 50 K CA 0.274 56.528 56.287 -0.054 0.000 1.077 50 K CB 0.082 32.599 32.500 0.027 0.000 0.833 50 K HN 0.442 nan 8.250 nan 0.000 0.517 51 K N 1.367 121.585 120.400 -0.304 0.000 3.077 51 K HA -0.215 4.086 4.320 -0.032 0.000 0.264 51 K C -0.296 176.260 176.600 -0.073 0.000 1.008 51 K CA 0.433 56.405 56.287 -0.524 0.000 0.740 51 K CB -1.213 31.093 32.500 -0.324 0.000 1.273 51 K HN 0.163 nan 8.250 nan 0.000 0.477 52 Q N 1.103 120.933 119.800 0.050 0.000 2.337 52 Q HA 0.163 4.484 4.340 -0.032 0.000 0.255 52 Q C -2.285 173.924 176.000 0.349 0.000 0.997 52 Q CA -2.137 53.775 55.803 0.182 0.000 0.925 52 Q CB 0.873 29.698 28.738 0.146 0.000 1.212 52 Q HN 0.044 nan 8.270 nan 0.000 0.436 53 P HA -0.047 nan 4.420 nan 0.000 0.272 53 P C -0.619 176.806 177.300 0.209 0.000 1.223 53 P CA -0.176 63.086 63.100 0.270 0.000 0.784 53 P CB 0.708 32.505 31.700 0.160 0.000 0.923 54 V N 2.611 122.651 119.914 0.210 0.000 2.585 54 V HA 0.194 4.295 4.120 -0.032 0.000 0.296 54 V C 1.267 177.468 176.094 0.178 0.000 1.035 54 V CA 0.762 63.204 62.300 0.237 0.000 1.084 54 V CB 0.226 32.273 31.823 0.373 0.000 0.953 54 V HN 0.864 nan 8.190 nan 0.000 0.483 55 T N 1.356 116.006 114.554 0.160 0.000 2.888 55 T HA 0.354 4.685 4.350 -0.032 0.000 0.288 55 T C 0.488 175.240 174.700 0.087 0.000 1.063 55 T CA -0.752 61.404 62.100 0.093 0.000 1.010 55 T CB 1.657 70.557 68.868 0.053 0.000 1.214 55 T HN 0.465 nan 8.240 nan 0.000 0.533 56 Q N -0.229 119.563 119.800 -0.014 0.000 2.439 56 Q HA -0.056 4.265 4.340 -0.032 0.000 0.211 56 Q C 1.386 177.324 176.000 -0.104 0.000 0.978 56 Q CA 0.934 56.669 55.803 -0.115 0.000 0.897 56 Q CB -0.009 28.542 28.738 -0.312 0.000 0.956 56 Q HN 0.481 nan 8.270 nan 0.000 0.483 57 Q N -0.604 119.169 119.800 -0.045 0.000 2.282 57 Q HA 0.109 4.430 4.340 -0.032 0.000 0.206 57 Q C 0.142 176.175 176.000 0.056 0.000 0.878 57 Q CA 0.292 56.068 55.803 -0.045 0.000 0.944 57 Q CB 0.726 29.442 28.738 -0.037 0.000 1.100 57 Q HN 0.143 nan 8.270 nan 0.000 0.509 58 T N 1.972 116.586 114.554 0.101 0.000 2.888 58 T HA 0.217 4.548 4.350 -0.032 0.000 0.301 58 T C 0.373 175.125 174.700 0.087 0.000 1.001 58 T CA 0.055 62.193 62.100 0.063 0.000 1.147 58 T CB 0.525 69.414 68.868 0.034 0.000 0.931 58 T HN 0.096 nan 8.240 nan 0.000 0.541 59 L N 4.103 125.339 121.223 0.021 0.000 2.305 59 L HA 0.487 4.807 4.340 -0.032 0.000 0.281 59 L C -0.590 176.272 176.870 -0.014 0.000 1.085 59 L CA -0.429 54.449 54.840 0.064 0.000 0.813 59 L CB 0.473 42.516 42.059 -0.027 0.000 1.157 59 L HN 0.564 nan 8.230 nan 0.000 0.436 60 F N 0.833 120.847 119.950 0.107 0.000 2.538 60 F HA 0.350 4.858 4.527 -0.032 0.000 0.325 60 F C 0.396 176.022 175.800 -0.289 0.000 1.066 60 F CA -0.851 57.171 58.000 0.036 0.000 0.946 60 F CB 1.481 40.615 39.000 0.223 0.000 1.199 60 F HN 0.373 nan 8.300 nan 0.000 0.473 61 E N 2.450 122.237 120.200 -0.689 0.000 2.259 61 E HA 0.175 4.505 4.350 -0.032 0.000 0.281 61 E C 0.455 176.996 176.600 -0.099 0.000 1.037 61 E CA -0.067 56.053 56.400 -0.466 0.000 0.854 61 E CB 0.902 30.176 29.700 -0.710 0.000 1.051 61 E HN 0.605 nan 8.360 nan 0.000 0.409 62 L N 2.815 124.040 121.223 0.005 0.000 2.418 62 L HA 0.055 4.376 4.340 -0.032 0.000 0.218 62 L C 1.422 178.382 176.870 0.151 0.000 1.125 62 L CA 0.507 55.409 54.840 0.104 0.000 0.835 62 L CB -0.864 41.250 42.059 0.091 0.000 0.953 62 L HN 0.897 nan 8.230 nan 0.000 0.454 63 G N 0.531 109.423 108.800 0.153 0.000 2.596 63 G HA2 -0.384 3.557 3.960 -0.032 0.000 0.295 63 G HA3 -0.384 3.557 3.960 -0.032 0.000 0.295 63 G C 0.805 175.848 174.900 0.237 0.000 1.240 63 G CA 0.373 45.595 45.100 0.203 0.000 0.985 63 G HN 0.217 nan 8.290 nan 0.000 0.555 64 S N -0.083 115.755 115.700 0.230 0.000 2.547 64 S HA 0.035 4.486 4.470 -0.032 0.000 0.235 64 S C 2.375 177.104 174.600 0.214 0.000 0.980 64 S CA 1.252 59.606 58.200 0.256 0.000 0.941 64 S CB -0.094 63.292 63.200 0.310 0.000 0.763 64 S HN 0.754 nan 8.310 nan 0.000 0.532 65 V N 1.699 121.727 119.914 0.189 0.000 2.720 65 V HA -0.159 3.942 4.120 -0.032 0.000 0.256 65 V C 2.180 178.402 176.094 0.213 0.000 1.082 65 V CA 1.508 63.906 62.300 0.162 0.000 1.101 65 V CB -0.920 31.021 31.823 0.197 0.000 0.693 65 V HN 0.458 nan 8.190 nan 0.000 0.479 66 S N -0.177 115.662 115.700 0.232 0.000 2.420 66 S HA -0.255 4.196 4.470 -0.032 0.000 0.237 66 S C 1.913 176.680 174.600 0.278 0.000 1.023 66 S CA 1.434 59.789 58.200 0.259 0.000 0.991 66 S CB -0.299 62.991 63.200 0.151 0.000 0.792 66 S HN 0.653 nan 8.310 nan 0.000 0.488 67 K N 0.843 121.368 120.400 0.209 0.000 2.280 67 K HA -0.088 4.212 4.320 -0.032 0.000 0.202 67 K C 2.449 179.108 176.600 0.098 0.000 1.047 67 K CA 1.540 57.941 56.287 0.189 0.000 0.942 67 K CB -0.439 32.204 32.500 0.238 0.000 0.739 67 K HN 0.625 nan 8.250 nan 0.000 0.457 68 T N -1.222 113.300 114.554 -0.053 0.000 2.867 68 T HA -0.099 4.232 4.350 -0.032 0.000 0.268 68 T C 1.750 176.471 174.700 0.035 0.000 1.057 68 T CA 0.811 62.707 62.100 -0.339 0.000 1.136 68 T CB -0.365 67.902 68.868 -1.002 0.000 0.874 68 T HN 0.038 nan 8.240 nan 0.000 0.466 69 F N 2.134 122.121 119.950 0.062 0.000 2.146 69 F HA 0.044 4.552 4.527 -0.031 0.000 0.298 69 F C 3.032 178.891 175.800 0.099 0.000 1.096 69 F CA 1.341 59.336 58.000 -0.009 0.000 1.275 69 F CB -1.074 37.806 39.000 -0.199 0.000 1.008 69 F HN 0.126 nan 8.300 nan 0.000 0.480 70 T N -0.500 114.260 114.554 0.343 0.000 2.720 70 T HA -0.164 4.167 4.350 -0.032 0.000 0.268 70 T C 2.352 177.255 174.700 0.339 0.000 1.037 70 T CA 1.462 63.778 62.100 0.359 0.000 1.144 70 T CB -1.053 68.027 68.868 0.354 0.000 0.864 70 T HN 0.454 nan 8.240 nan 0.000 0.444 71 G N 0.784 109.752 108.800 0.279 0.000 2.418 71 G HA2 -0.152 3.789 3.960 -0.032 0.000 0.217 71 G HA3 -0.152 3.789 3.960 -0.032 0.000 0.217 71 G C 1.696 176.762 174.900 0.276 0.000 1.158 71 G CA 0.740 45.996 45.100 0.261 0.000 0.771 71 G HN 0.438 nan 8.290 nan 0.000 0.545 72 V N 0.523 120.606 119.914 0.282 0.000 2.453 72 V HA -0.076 4.025 4.120 -0.032 0.000 0.247 72 V C 2.654 178.871 176.094 0.206 0.000 1.048 72 V CA 1.413 63.885 62.300 0.286 0.000 1.049 72 V CB -0.269 31.814 31.823 0.434 0.000 0.672 72 V HN 0.339 nan 8.190 nan 0.000 0.457 73 L N 1.389 122.709 121.223 0.163 0.000 2.042 73 L HA -0.063 4.258 4.340 -0.032 0.000 0.210 73 L C 2.350 179.244 176.870 0.040 0.000 1.076 73 L CA 2.491 57.351 54.840 0.033 0.000 0.749 73 L CB -1.350 40.655 42.059 -0.090 0.000 0.893 73 L HN 0.278 nan 8.230 nan 0.000 0.432 74 G N -1.120 107.760 108.800 0.133 0.000 2.446 74 G HA2 -0.251 3.690 3.960 -0.032 0.000 0.217 74 G HA3 -0.251 3.690 3.960 -0.032 0.000 0.217 74 G C 1.540 176.553 174.900 0.188 0.000 1.168 74 G CA 0.659 45.866 45.100 0.177 0.000 0.771 74 G HN 0.605 nan 8.290 nan 0.000 0.551 75 G N 0.589 109.509 108.800 0.201 0.000 2.440 75 G HA2 -0.261 3.680 3.960 -0.032 0.000 0.218 75 G HA3 -0.261 3.680 3.960 -0.032 0.000 0.218 75 G C 1.460 176.423 174.900 0.104 0.000 1.154 75 G CA 1.434 46.628 45.100 0.157 0.000 0.767 75 G HN 0.528 nan 8.290 nan 0.000 0.552 76 D N 0.436 120.886 120.400 0.083 0.000 2.117 76 D HA 0.045 4.665 4.640 -0.032 0.000 0.197 76 D C 2.661 178.973 176.300 0.020 0.000 0.987 76 D CA 1.409 55.436 54.000 0.044 0.000 0.829 76 D CB -0.259 40.559 40.800 0.029 0.000 0.961 76 D HN 0.249 nan 8.370 nan 0.000 0.460 77 A N -0.004 122.819 122.820 0.005 0.000 1.933 77 A HA -0.099 4.202 4.320 -0.032 0.000 0.218 77 A C 2.286 179.876 177.584 0.011 0.000 1.175 77 A CA 1.083 53.109 52.037 -0.020 0.000 0.628 77 A CB -0.738 18.218 19.000 -0.073 0.000 0.814 77 A HN 0.389 nan 8.150 nan 0.000 0.444 78 I N -0.229 120.367 120.570 0.044 0.000 2.202 78 I HA -0.255 3.895 4.170 -0.032 0.000 0.242 78 I C 2.935 179.082 176.117 0.050 0.000 1.091 78 I CA 1.116 62.453 61.300 0.061 0.000 1.368 78 I CB -0.329 37.726 38.000 0.092 0.000 1.058 78 I HN 0.324 nan 8.210 nan 0.000 0.410 79 A N 0.678 123.526 122.820 0.048 0.000 1.972 79 A HA -0.171 4.129 4.320 -0.032 0.000 0.219 79 A C 2.317 179.916 177.584 0.025 0.000 1.169 79 A CA 1.377 53.437 52.037 0.037 0.000 0.635 79 A CB -0.556 18.467 19.000 0.038 0.000 0.810 79 A HN 0.341 nan 8.150 nan 0.000 0.446 80 R N -1.411 119.100 120.500 0.018 0.000 2.307 80 R HA 0.132 4.453 4.340 -0.032 0.000 0.199 80 R C 1.308 177.617 176.300 0.015 0.000 1.000 80 R CA 0.530 56.636 56.100 0.010 0.000 1.023 80 R CB -0.203 30.095 30.300 -0.002 0.000 0.908 80 R HN 0.693 nan 8.270 nan 0.000 0.473 81 G N 1.116 109.931 108.800 0.025 0.000 2.153 81 G HA2 -0.314 3.627 3.960 -0.032 0.000 0.252 81 G HA3 -0.314 3.627 3.960 -0.032 0.000 0.252 81 G C 0.485 175.408 174.900 0.039 0.000 0.994 81 G CA 0.592 45.712 45.100 0.033 0.000 0.698 81 G HN 0.454 nan 8.290 nan 0.000 0.521 82 E N -0.659 119.560 120.200 0.031 0.000 2.170 82 E HA 0.237 4.568 4.350 -0.032 0.000 0.191 82 E C 1.558 178.203 176.600 0.075 0.000 0.981 82 E CA 1.116 57.539 56.400 0.037 0.000 0.830 82 E CB 0.207 29.907 29.700 0.001 0.000 0.775 82 E HN 0.904 nan 8.360 nan 0.000 0.470 83 I N -2.489 118.115 120.570 0.057 0.000 3.074 83 I HA 0.504 4.655 4.170 -0.032 0.000 0.310 83 I C -1.229 174.952 176.117 0.106 0.000 1.153 83 I CA -1.223 60.129 61.300 0.088 0.000 0.993 83 I CB 2.289 40.237 38.000 -0.086 0.000 1.237 83 I HN -0.345 nan 8.210 nan 0.000 0.443 84 K N 2.800 123.290 120.400 0.149 0.000 2.371 84 K HA 0.498 4.799 4.320 -0.032 0.000 0.251 84 K C 0.154 176.832 176.600 0.130 0.000 0.934 84 K CA -0.788 55.573 56.287 0.123 0.000 0.798 84 K CB 2.907 35.475 32.500 0.113 0.000 1.204 84 K HN 0.625 nan 8.250 nan 0.000 0.427 85 L N 0.986 122.268 121.223 0.099 0.000 2.191 85 L HA -0.186 4.134 4.340 -0.032 0.000 0.212 85 L C 2.100 179.001 176.870 0.052 0.000 1.103 85 L CA 1.405 56.285 54.840 0.066 0.000 0.769 85 L CB -0.296 41.766 42.059 0.005 0.000 0.908 85 L HN 0.719 nan 8.230 nan 0.000 0.438 86 S N -2.404 113.336 115.700 0.067 0.000 2.522 86 S HA -0.036 4.415 4.470 -0.032 0.000 0.227 86 S C 0.595 175.259 174.600 0.107 0.000 0.986 86 S CA -0.197 58.042 58.200 0.064 0.000 0.929 86 S CB -0.453 62.783 63.200 0.060 0.000 0.769 86 S HN 0.233 nan 8.310 nan 0.000 0.529 87 D N 4.523 125.016 120.400 0.155 0.000 2.455 87 D HA 0.232 4.852 4.640 -0.032 0.000 0.241 87 D C -2.336 174.101 176.300 0.229 0.000 1.138 87 D CA -1.351 52.774 54.000 0.208 0.000 0.877 87 D CB 0.618 41.642 40.800 0.373 0.000 1.187 87 D HN 0.243 nan 8.370 nan 0.000 0.451 88 P HA 0.029 nan 4.420 nan 0.000 0.271 88 P C 0.660 178.126 177.300 0.277 0.000 1.218 88 P CA -0.246 62.985 63.100 0.218 0.000 0.780 88 P CB 0.655 32.451 31.700 0.160 0.000 0.901 89 T N 0.765 115.514 114.554 0.324 0.000 2.737 89 T HA -0.156 4.175 4.350 -0.032 0.000 0.269 89 T C 1.699 176.537 174.700 0.230 0.000 1.040 89 T CA 2.527 64.823 62.100 0.325 0.000 1.142 89 T CB -1.035 68.043 68.868 0.350 0.000 0.861 89 T HN 0.656 nan 8.240 nan 0.000 0.456 90 T N 0.461 115.108 114.554 0.154 0.000 2.962 90 T HA -0.033 4.298 4.350 -0.032 0.000 0.270 90 T C 1.781 176.492 174.700 0.019 0.000 1.088 90 T CA 1.119 63.256 62.100 0.062 0.000 1.127 90 T CB -0.242 68.660 68.868 0.056 0.000 0.883 90 T HN 0.423 nan 8.240 nan 0.000 0.493 91 K N 0.171 120.543 120.400 -0.047 0.000 2.097 91 K HA -0.118 4.183 4.320 -0.032 0.000 0.206 91 K C 1.492 177.837 176.600 -0.425 0.000 1.049 91 K CA 1.350 57.463 56.287 -0.291 0.000 0.933 91 K CB -0.226 31.987 32.500 -0.479 0.000 0.717 91 K HN 0.559 nan 8.250 nan 0.000 0.442 92 Y N -2.477 117.859 120.300 0.060 0.000 2.509 92 Y HA 0.074 4.605 4.550 -0.032 0.000 0.270 92 Y C 0.443 176.385 175.900 0.069 0.000 1.103 92 Y CA -0.385 57.733 58.100 0.031 0.000 1.278 92 Y CB 0.526 38.984 38.460 -0.003 0.000 1.087 92 Y HN 0.113 nan 8.280 nan 0.000 0.542 93 W N 2.530 123.832 121.300 0.004 0.000 2.423 93 W HA 0.391 5.032 4.660 -0.032 0.000 0.286 93 W C -2.527 173.926 176.519 -0.110 0.000 1.001 93 W CA -3.736 53.563 57.345 -0.077 0.000 1.643 93 W CB 1.023 30.392 29.460 -0.152 0.000 1.593 93 W HN -0.084 nan 8.180 nan 0.000 0.403 94 P HA -0.184 nan 4.420 nan 0.000 0.220 94 P C 1.091 178.363 177.300 -0.046 0.000 1.148 94 P CA 1.747 64.871 63.100 0.040 0.000 0.803 94 P CB 0.520 32.247 31.700 0.044 0.000 0.782 95 E N -0.784 119.376 120.200 -0.066 0.000 2.401 95 E HA -0.071 4.260 4.350 -0.032 0.000 0.199 95 E C 1.567 177.912 176.600 -0.426 0.000 1.023 95 E CA 0.585 56.854 56.400 -0.218 0.000 0.859 95 E CB -0.884 28.708 29.700 -0.180 0.000 0.780 95 E HN 0.290 nan 8.360 nan 0.000 0.523 96 L N 0.419 121.295 121.223 -0.579 0.000 2.554 96 L HA 0.046 4.366 4.340 -0.032 0.000 0.226 96 L C 0.333 177.000 176.870 -0.339 0.000 1.137 96 L CA 0.060 54.474 54.840 -0.709 0.000 0.863 96 L CB -0.284 41.047 42.059 -1.213 0.000 0.985 96 L HN -0.043 nan 8.230 nan 0.000 0.451 97 T N 1.771 116.229 114.554 -0.160 0.000 2.822 97 T HA 0.340 4.671 4.350 -0.032 0.000 0.288 97 T C 0.203 174.920 174.700 0.028 0.000 0.991 97 T CA 0.315 62.404 62.100 -0.018 0.000 1.176 97 T CB 0.423 69.286 68.868 -0.008 0.000 0.951 97 T HN 0.407 nan 8.240 nan 0.000 0.526 98 A N 3.051 125.938 122.820 0.113 0.000 2.583 98 A HA 0.490 4.791 4.320 -0.032 0.000 0.292 98 A C 0.933 178.597 177.584 0.134 0.000 1.045 98 A CA -0.801 51.309 52.037 0.122 0.000 0.672 98 A CB 0.857 19.959 19.000 0.170 0.000 1.283 98 A HN 0.636 nan 8.150 nan 0.000 0.419 99 K N 0.322 120.767 120.400 0.075 0.000 2.113 99 K HA -0.255 4.046 4.320 -0.032 0.000 0.208 99 K C 1.922 178.545 176.600 0.040 0.000 1.047 99 K CA 2.421 58.737 56.287 0.049 0.000 0.928 99 K CB -0.105 32.403 32.500 0.013 0.000 0.716 99 K HN 0.786 nan 8.250 nan 0.000 0.446 100 Q N -1.536 118.277 119.800 0.022 0.000 2.297 100 Q HA -0.147 4.174 4.340 -0.032 0.000 0.204 100 Q C 1.135 177.064 176.000 -0.119 0.000 0.962 100 Q CA 1.165 56.907 55.803 -0.102 0.000 0.879 100 Q CB -0.237 28.378 28.738 -0.205 0.000 0.947 100 Q HN 0.388 nan 8.270 nan 0.000 0.462 101 W N 1.882 123.208 121.300 0.044 0.000 3.290 101 W HA 0.262 4.902 4.660 -0.033 0.000 0.287 101 W C -0.193 176.384 176.519 0.096 0.000 1.288 101 W CA -0.621 56.785 57.345 0.103 0.000 1.725 101 W CB 0.274 29.787 29.460 0.088 0.000 1.103 101 W HN 0.055 nan 8.180 nan 0.000 0.670 102 N N 0.697 119.526 118.700 0.215 0.000 2.411 102 N HA 0.181 4.902 4.740 -0.032 0.000 0.261 102 N C 1.163 176.762 175.510 0.148 0.000 1.248 102 N CA 1.053 54.198 53.050 0.159 0.000 0.885 102 N CB 0.350 38.895 38.487 0.097 0.000 1.062 102 N HN 0.226 nan 8.380 nan 0.000 0.471 103 G N 2.363 111.273 108.800 0.184 0.000 2.176 103 G HA2 -0.286 3.655 3.960 -0.032 0.000 0.253 103 G HA3 -0.286 3.655 3.960 -0.032 0.000 0.253 103 G C 0.174 175.255 174.900 0.302 0.000 0.979 103 G CA -0.360 44.864 45.100 0.207 0.000 0.641 103 G HN 0.571 nan 8.290 nan 0.000 0.530 104 I N 3.042 123.796 120.570 0.306 0.000 2.308 104 I HA 0.347 4.498 4.170 -0.032 0.000 0.293 104 I C 1.237 177.637 176.117 0.471 0.000 1.078 104 I CA 0.262 61.815 61.300 0.422 0.000 1.292 104 I CB 0.723 38.893 38.000 0.284 0.000 1.423 104 I HN 0.304 nan 8.210 nan 0.000 0.493 105 T N 2.893 117.749 114.554 0.504 0.000 2.912 105 T HA 0.440 4.771 4.350 -0.032 0.000 0.280 105 T C 1.279 176.098 174.700 0.199 0.000 0.989 105 T CA -0.866 61.372 62.100 0.230 0.000 0.995 105 T CB 1.523 70.400 68.868 0.015 0.000 1.077 105 T HN 0.415 nan 8.240 nan 0.000 0.531 106 L N 0.368 121.706 121.223 0.191 0.000 2.079 106 L HA -0.061 4.260 4.340 -0.032 0.000 0.210 106 L C 2.572 179.465 176.870 0.038 0.000 1.081 106 L CA 1.020 55.993 54.840 0.222 0.000 0.752 106 L CB -0.842 41.380 42.059 0.270 0.000 0.896 106 L HN 0.605 nan 8.230 nan 0.000 0.433 107 L N -0.234 120.942 121.223 -0.079 0.000 2.013 107 L HA -0.275 4.045 4.340 -0.032 0.000 0.212 107 L C 2.398 179.207 176.870 -0.102 0.000 1.073 107 L CA 2.023 56.746 54.840 -0.195 0.000 0.753 107 L CB -0.705 41.239 42.059 -0.193 0.000 0.890 107 L HN 0.245 nan 8.230 nan 0.000 0.432 108 H N -1.219 117.913 119.070 0.104 0.000 2.353 108 H HA -0.121 4.416 4.556 -0.032 0.000 0.300 108 H C 2.256 177.570 175.328 -0.023 0.000 1.090 108 H CA 1.588 57.684 56.048 0.080 0.000 1.327 108 H CB -0.136 29.695 29.762 0.115 0.000 1.383 108 H HN 0.314 nan 8.280 nan 0.000 0.508 109 L N 0.171 121.468 121.223 0.124 0.000 2.017 109 L HA -0.191 4.130 4.340 -0.032 0.000 0.208 109 L C 2.811 179.587 176.870 -0.157 0.000 1.073 109 L CA 0.916 55.794 54.840 0.063 0.000 0.745 109 L CB -0.534 41.643 42.059 0.197 0.000 0.894 109 L HN 0.355 nan 8.230 nan 0.000 0.432 110 A N -0.357 122.198 122.820 -0.441 0.000 2.019 110 A HA -0.161 4.140 4.320 -0.032 0.000 0.219 110 A C 2.033 179.183 177.584 -0.723 0.000 1.164 110 A CA 2.059 53.578 52.037 -0.862 0.000 0.644 110 A CB -0.647 17.412 19.000 -1.569 0.000 0.805 110 A HN 0.543 nan 8.150 nan 0.000 0.449 111 T N -6.780 107.459 114.554 -0.525 0.000 3.132 111 T HA 0.338 4.668 4.350 -0.032 0.000 0.274 111 T C 0.193 174.670 174.700 -0.373 0.000 1.011 111 T CA 0.200 62.037 62.100 -0.438 0.000 0.899 111 T CB -0.489 68.415 68.868 0.060 0.000 1.089 111 T HN 0.670 nan 8.240 nan 0.000 0.543 112 Y N 0.992 121.282 120.300 -0.017 0.000 4.272 112 Y HA -0.252 4.278 4.550 -0.033 0.000 0.232 112 Y C 1.166 177.013 175.900 -0.087 0.000 1.149 112 Y CA 0.560 58.651 58.100 -0.015 0.000 1.961 112 Y CB -3.117 35.372 38.460 0.048 0.000 1.611 112 Y HN 0.604 nan 8.280 nan 0.000 0.682 113 T N -4.380 110.138 114.554 -0.060 0.000 3.228 113 T HA 0.696 5.027 4.350 -0.032 0.000 0.278 113 T C 1.407 176.046 174.700 -0.101 0.000 1.014 113 T CA 0.152 62.132 62.100 -0.199 0.000 0.904 113 T CB 0.593 69.084 68.868 -0.628 0.000 1.110 113 T HN 0.492 nan 8.240 nan 0.000 0.541 114 A N 1.337 124.165 122.820 0.014 0.000 2.067 114 A HA 0.555 4.856 4.320 -0.032 0.000 0.219 114 A C 1.879 179.514 177.584 0.085 0.000 1.158 114 A CA 0.662 52.703 52.037 0.007 0.000 0.661 114 A CB -0.830 18.156 19.000 -0.023 0.000 0.801 114 A HN 1.549 nan 8.150 nan 0.000 0.452 115 G N -2.953 105.969 108.800 0.203 0.000 2.247 115 G HA2 0.411 4.352 3.960 -0.032 0.000 0.111 115 G HA3 0.411 4.352 3.960 -0.032 0.000 0.111 115 G C 0.967 176.195 174.900 0.546 0.000 1.045 115 G CA 0.305 45.632 45.100 0.378 0.000 0.715 115 G HN 2.011 nan 8.290 nan 0.000 0.485 116 G N -0.874 108.259 108.800 0.555 0.000 2.215 116 G HA2 -0.092 3.849 3.960 -0.032 0.000 0.198 116 G HA3 -0.092 3.849 3.960 -0.032 0.000 0.198 116 G C 0.425 175.573 174.900 0.413 0.000 1.047 116 G CA 0.001 45.402 45.100 0.502 0.000 0.747 116 G HN 1.288 nan 8.290 nan 0.000 0.495 117 L N 0.647 121.924 121.223 0.091 0.000 2.514 117 L HA 0.212 4.532 4.340 -0.032 0.000 0.280 117 L C -1.251 175.592 176.870 -0.046 0.000 1.223 117 L CA -1.351 53.263 54.840 -0.376 0.000 0.864 117 L CB 0.421 42.234 42.059 -0.410 0.000 1.118 117 L HN 0.026 nan 8.230 nan 0.000 0.494 118 P HA -0.012 nan 4.420 nan 0.000 0.267 118 P C 0.835 178.198 177.300 0.104 0.000 1.200 118 P CA -0.147 63.027 63.100 0.123 0.000 0.772 118 P CB 0.515 32.359 31.700 0.239 0.000 0.855 119 L N -0.492 120.781 121.223 0.083 0.000 2.043 119 L HA -0.171 4.149 4.340 -0.032 0.000 0.212 119 L C 1.079 177.961 176.870 0.020 0.000 1.075 119 L CA 1.577 56.435 54.840 0.032 0.000 0.752 119 L CB -0.567 41.513 42.059 0.035 0.000 0.891 119 L HN 0.463 nan 8.230 nan 0.000 0.432 120 Q N -0.579 119.245 119.800 0.040 0.000 2.413 120 Q HA 0.400 4.720 4.340 -0.032 0.000 0.276 120 Q C -0.750 175.224 176.000 -0.043 0.000 1.099 120 Q CA -0.631 55.178 55.803 0.010 0.000 0.814 120 Q CB 2.990 31.722 28.738 -0.010 0.000 1.379 120 Q HN -0.150 nan 8.270 nan 0.000 0.436 121 V N 3.151 122.990 119.914 -0.125 0.000 2.572 121 V HA 0.130 4.231 4.120 -0.032 0.000 0.291 121 V C -2.029 173.836 176.094 -0.383 0.000 1.039 121 V CA -1.114 60.912 62.300 -0.456 0.000 1.055 121 V CB 0.331 31.953 31.823 -0.337 0.000 0.969 121 V HN 0.573 nan 8.190 nan 0.000 0.482 122 P HA 0.054 nan 4.420 nan 0.000 0.265 122 P C 0.292 177.483 177.300 -0.183 0.000 1.187 122 P CA 0.118 63.057 63.100 -0.267 0.000 0.766 122 P CB 0.511 32.057 31.700 -0.258 0.000 0.820 123 D N 1.285 121.628 120.400 -0.095 0.000 2.190 123 D HA -0.198 4.423 4.640 -0.032 0.000 0.200 123 D C 1.179 177.446 176.300 -0.053 0.000 0.992 123 D CA 1.454 55.422 54.000 -0.054 0.000 0.854 123 D CB -0.087 40.697 40.800 -0.026 0.000 0.936 123 D HN 0.539 nan 8.370 nan 0.000 0.462 124 E N -0.198 119.966 120.200 -0.060 0.000 2.427 124 E HA 0.014 4.345 4.350 -0.032 0.000 0.196 124 E C -0.014 176.558 176.600 -0.047 0.000 1.028 124 E CA 0.137 56.513 56.400 -0.040 0.000 0.864 124 E CB 0.313 29.997 29.700 -0.026 0.000 0.813 124 E HN 0.084 nan 8.360 nan 0.000 0.514 125 V N 2.227 122.087 119.914 -0.090 0.000 2.427 125 V HA 0.062 4.163 4.120 -0.032 0.000 0.268 125 V C 0.901 176.964 176.094 -0.051 0.000 1.046 125 V CA 0.244 62.494 62.300 -0.084 0.000 0.970 125 V CB 1.072 32.783 31.823 -0.187 0.000 1.001 125 V HN 0.166 nan 8.190 nan 0.000 0.476 126 K N 2.121 122.512 120.400 -0.016 0.000 2.504 126 K HA 0.183 4.484 4.320 -0.032 0.000 0.203 126 K C 0.816 177.420 176.600 0.006 0.000 1.350 126 K CA 0.283 56.565 56.287 -0.008 0.000 0.953 126 K CB 0.954 33.451 32.500 -0.004 0.000 1.243 126 K HN 0.676 nan 8.250 nan 0.000 0.534 127 S N -0.100 115.614 115.700 0.023 0.000 2.681 127 S HA 0.249 4.700 4.470 -0.032 0.000 0.299 127 S C 1.121 175.764 174.600 0.071 0.000 1.113 127 S CA -0.427 57.795 58.200 0.037 0.000 1.013 127 S CB 2.050 65.274 63.200 0.040 0.000 1.076 127 S HN 0.014 nan 8.310 nan 0.000 0.534 128 S N 0.730 116.473 115.700 0.072 0.000 2.383 128 S HA -0.133 4.318 4.470 -0.032 0.000 0.229 128 S C 2.015 176.744 174.600 0.215 0.000 1.030 128 S CA 1.834 60.110 58.200 0.126 0.000 1.002 128 S CB -0.850 62.391 63.200 0.068 0.000 0.829 128 S HN 0.779 nan 8.310 nan 0.000 0.467 129 S N 0.744 116.533 115.700 0.150 0.000 2.356 129 S HA -0.138 4.313 4.470 -0.032 0.000 0.223 129 S C 1.535 176.222 174.600 0.145 0.000 1.032 129 S CA 1.702 59.989 58.200 0.145 0.000 1.005 129 S CB -0.721 62.534 63.200 0.093 0.000 0.867 129 S HN 0.577 nan 8.310 nan 0.000 0.449 130 D N 0.986 121.458 120.400 0.119 0.000 2.104 130 D HA -0.088 4.532 4.640 -0.032 0.000 0.194 130 D C 1.899 178.298 176.300 0.166 0.000 0.994 130 D CA 0.876 54.940 54.000 0.106 0.000 0.830 130 D CB -0.561 40.274 40.800 0.058 0.000 0.959 130 D HN 0.327 nan 8.370 nan 0.000 0.452 131 L N 0.476 121.833 121.223 0.223 0.000 2.046 131 L HA -0.115 4.206 4.340 -0.032 0.000 0.208 131 L C 2.182 179.346 176.870 0.490 0.000 1.077 131 L CA 1.124 56.186 54.840 0.370 0.000 0.747 131 L CB -0.606 41.716 42.059 0.438 0.000 0.896 131 L HN 0.008 nan 8.230 nan 0.000 0.432 132 L N -0.313 121.167 121.223 0.429 0.000 2.012 132 L HA -0.234 4.087 4.340 -0.032 0.000 0.210 132 L C 2.669 179.558 176.870 0.032 0.000 1.073 132 L CA 1.823 56.709 54.840 0.077 0.000 0.748 132 L CB -0.607 41.513 42.059 0.100 0.000 0.891 132 L HN 0.236 nan 8.230 nan 0.000 0.431 133 R N -1.608 118.957 120.500 0.108 0.000 2.096 133 R HA -0.196 4.125 4.340 -0.032 0.000 0.235 133 R C 2.242 178.621 176.300 0.131 0.000 1.127 133 R CA 1.661 57.815 56.100 0.091 0.000 0.968 133 R CB -0.739 29.617 30.300 0.094 0.000 0.861 133 R HN 0.424 nan 8.270 nan 0.000 0.440 134 F N 0.640 120.588 119.950 -0.004 0.000 2.069 134 F HA -0.247 4.260 4.527 -0.032 0.000 0.298 134 F C 1.653 177.442 175.800 -0.019 0.000 1.113 134 F CA 1.394 59.354 58.000 -0.068 0.000 1.214 134 F CB -0.475 38.401 39.000 -0.207 0.000 0.978 134 F HN -0.084 nan 8.300 nan 0.000 0.474 135 Y N 0.731 120.959 120.300 -0.120 0.000 2.314 135 Y HA -0.130 4.401 4.550 -0.032 0.000 0.293 135 Y C 2.635 178.645 175.900 0.183 0.000 1.129 135 Y CA 1.590 59.634 58.100 -0.094 0.000 1.201 135 Y CB -0.949 37.435 38.460 -0.128 0.000 0.999 135 Y HN 0.224 nan 8.280 nan 0.000 0.541 136 Q N -0.154 119.731 119.800 0.142 0.000 2.079 136 Q HA -0.165 4.156 4.340 -0.032 0.000 0.200 136 Q C 1.727 177.834 176.000 0.179 0.000 0.974 136 Q CA 1.423 57.313 55.803 0.146 0.000 0.840 136 Q CB -0.298 28.439 28.738 -0.002 0.000 0.898 136 Q HN 0.637 nan 8.270 nan 0.000 0.430 137 N N -0.260 118.510 118.700 0.116 0.000 2.331 137 N HA -0.108 4.613 4.740 -0.032 0.000 0.180 137 N C 0.138 175.697 175.510 0.081 0.000 1.019 137 N CA -0.217 52.880 53.050 0.079 0.000 0.881 137 N CB -0.007 38.523 38.487 0.073 0.000 0.972 137 N HN 0.197 nan 8.380 nan 0.000 0.435 138 W N 3.261 124.492 121.300 -0.114 0.000 2.314 138 W HA -0.078 4.563 4.660 -0.032 0.000 0.339 138 W C -0.450 175.996 176.519 -0.121 0.000 1.293 138 W CA 0.102 57.350 57.345 -0.162 0.000 1.288 138 W CB 0.443 29.755 29.460 -0.248 0.000 1.186 138 W HN -0.010 nan 8.180 nan 0.000 0.566 139 Q N 7.799 127.157 119.800 -0.737 0.000 2.394 139 Q HA 0.277 4.598 4.340 -0.032 0.000 0.259 139 Q C -2.056 173.195 176.000 -1.248 0.000 1.021 139 Q CA -1.988 53.308 55.803 -0.844 0.000 0.805 139 Q CB 0.978 29.459 28.738 -0.428 0.000 1.226 139 Q HN 0.315 nan 8.270 nan 0.000 0.476 140 P HA 0.006 nan 4.420 nan 0.000 0.265 140 P C 0.064 176.951 177.300 -0.689 0.000 1.193 140 P CA 0.234 62.605 63.100 -1.215 0.000 0.765 140 P CB 0.839 31.928 31.700 -1.018 0.000 0.823 141 A N 2.848 125.280 122.820 -0.647 0.000 2.081 141 A HA 0.098 4.399 4.320 -0.032 0.000 0.214 141 A C 0.096 177.039 177.584 -1.069 0.000 1.158 141 A CA 0.754 52.180 52.037 -1.018 0.000 0.724 141 A CB -0.099 17.893 19.000 -1.678 0.000 0.826 141 A HN 0.527 nan 8.150 nan 0.000 0.463 142 W N -2.365 118.879 121.300 -0.093 0.000 3.083 142 W HA 0.641 5.282 4.660 -0.032 0.000 0.333 142 W C -0.007 176.448 176.519 -0.105 0.000 1.217 142 W CA -1.351 55.945 57.345 -0.082 0.000 1.170 142 W CB 1.062 30.489 29.460 -0.054 0.000 1.437 142 W HN 0.147 nan 8.180 nan 0.000 0.557 143 A N 2.754 125.657 122.820 0.137 0.000 2.466 143 A HA 0.460 4.761 4.320 -0.032 0.000 0.238 143 A C -2.204 175.382 177.584 0.003 0.000 1.074 143 A CA -0.675 51.383 52.037 0.034 0.000 0.774 143 A CB -0.757 18.265 19.000 0.036 0.000 1.015 143 A HN 0.151 nan 8.150 nan 0.000 0.498 144 P HA 0.298 nan 4.420 nan 0.000 0.268 144 P C 0.775 177.904 177.300 -0.285 0.000 1.205 144 P CA 1.644 64.560 63.100 -0.305 0.000 0.771 144 P CB 0.568 32.011 31.700 -0.429 0.000 0.858 145 G N 1.741 110.320 108.800 -0.369 0.000 2.160 145 G HA2 -0.244 3.697 3.960 -0.032 0.000 0.244 145 G HA3 -0.244 3.697 3.960 -0.032 0.000 0.244 145 G C 0.600 175.493 174.900 -0.013 0.000 1.022 145 G CA 0.609 45.693 45.100 -0.027 0.000 0.741 145 G HN 0.697 nan 8.290 nan 0.000 0.508 146 T N -5.070 109.406 114.554 -0.130 0.000 2.964 146 T HA 0.445 4.775 4.350 -0.032 0.000 0.250 146 T C 0.539 175.102 174.700 -0.228 0.000 0.982 146 T CA 0.699 62.742 62.100 -0.095 0.000 0.959 146 T CB 0.686 69.536 68.868 -0.029 0.000 1.141 146 T HN 0.314 nan 8.240 nan 0.000 0.494 147 Q N 0.872 120.481 119.800 -0.320 0.000 2.359 147 Q HA 0.460 4.781 4.340 -0.032 0.000 0.274 147 Q C -1.448 174.344 176.000 -0.347 0.000 1.074 147 Q CA -0.530 55.001 55.803 -0.454 0.000 0.810 147 Q CB 3.389 31.573 28.738 -0.925 0.000 1.342 147 Q HN 0.329 nan 8.270 nan 0.000 0.427 148 R N 2.237 122.563 120.500 -0.290 0.000 2.229 148 R HA 0.500 4.821 4.340 -0.032 0.000 0.328 148 R C -1.218 175.042 176.300 -0.067 0.000 1.009 148 R CA -0.515 55.497 56.100 -0.146 0.000 0.864 148 R CB 0.504 30.748 30.300 -0.094 0.000 1.085 148 R HN 0.430 nan 8.270 nan 0.000 0.453 149 L N 6.121 127.376 121.223 0.055 0.000 2.427 149 L HA 0.255 4.576 4.340 -0.032 0.000 0.264 149 L C -1.391 175.536 176.870 0.096 0.000 0.989 149 L CA -0.645 54.254 54.840 0.098 0.000 0.865 149 L CB 1.000 43.184 42.059 0.208 0.000 1.209 149 L HN 0.632 nan 8.230 nan 0.000 0.430 150 Y N 4.792 124.976 120.300 -0.193 0.000 2.805 150 Y HA 0.365 4.896 4.550 -0.032 0.000 0.331 150 Y C 0.105 175.854 175.900 -0.252 0.000 1.241 150 Y CA 0.776 58.553 58.100 -0.539 0.000 1.546 150 Y CB 0.451 38.628 38.460 -0.472 0.000 1.248 150 Y HN 0.818 nan 8.280 nan 0.000 0.559 151 A N 5.635 128.092 122.820 -0.605 0.000 2.491 151 A HA 0.254 4.555 4.320 -0.032 0.000 0.293 151 A C -0.168 177.334 177.584 -0.138 0.000 1.047 151 A CA -0.930 50.965 52.037 -0.237 0.000 0.735 151 A CB 0.836 19.847 19.000 0.018 0.000 1.281 151 A HN 0.810 nan 8.150 nan 0.000 0.398 152 N N 1.129 119.760 118.700 -0.115 0.000 2.223 152 N HA -0.147 4.574 4.740 -0.032 0.000 0.185 152 N C 1.974 177.553 175.510 0.115 0.000 1.016 152 N CA 1.901 54.967 53.050 0.027 0.000 0.863 152 N CB -0.053 38.494 38.487 0.100 0.000 0.983 152 N HN 0.841 nan 8.380 nan 0.000 0.429 153 S N -1.107 114.682 115.700 0.148 0.000 2.481 153 S HA 0.046 4.496 4.470 -0.032 0.000 0.231 153 S C 2.008 176.798 174.600 0.316 0.000 0.996 153 S CA 0.828 59.199 58.200 0.285 0.000 0.942 153 S CB 0.030 63.444 63.200 0.357 0.000 0.768 153 S HN 0.184 nan 8.310 nan 0.000 0.520 154 S N 1.330 117.155 115.700 0.208 0.000 2.324 154 S HA 0.233 4.684 4.470 -0.032 0.000 0.210 154 S C 1.648 176.341 174.600 0.155 0.000 1.027 154 S CA 0.529 58.832 58.200 0.172 0.000 0.945 154 S CB -0.594 62.722 63.200 0.192 0.000 0.908 154 S HN 0.565 nan 8.310 nan 0.000 0.496 155 I N 1.301 121.964 120.570 0.155 0.000 2.493 155 I HA -0.007 4.144 4.170 -0.032 0.000 0.254 155 I C 2.103 178.313 176.117 0.155 0.000 1.160 155 I CA 1.142 62.524 61.300 0.137 0.000 1.445 155 I CB -0.622 37.452 38.000 0.124 0.000 1.086 155 I HN 0.487 nan 8.210 nan 0.000 0.433 156 G N 1.047 109.910 108.800 0.106 0.000 2.446 156 G HA2 -0.305 3.636 3.960 -0.032 0.000 0.217 156 G HA3 -0.305 3.636 3.960 -0.032 0.000 0.217 156 G C 1.526 176.426 174.900 -0.001 0.000 1.168 156 G CA 0.910 46.014 45.100 0.007 0.000 0.771 156 G HN 0.383 nan 8.290 nan 0.000 0.551 157 L N -0.319 120.961 121.223 0.096 0.000 2.093 157 L HA 0.176 4.497 4.340 -0.032 0.000 0.208 157 L C 2.417 179.292 176.870 0.008 0.000 1.085 157 L CA 1.339 56.192 54.840 0.022 0.000 0.755 157 L CB -0.713 41.303 42.059 -0.071 0.000 0.904 157 L HN 0.241 nan 8.230 nan 0.000 0.435 158 F N 0.311 120.229 119.950 -0.052 0.000 2.095 158 F HA -0.106 4.402 4.527 -0.033 0.000 0.298 158 F C 2.169 177.928 175.800 -0.069 0.000 1.104 158 F CA 1.879 59.842 58.000 -0.061 0.000 1.232 158 F CB -1.024 37.942 39.000 -0.057 0.000 0.987 158 F HN 0.103 nan 8.300 nan 0.000 0.475 159 G N -0.370 108.307 108.800 -0.204 0.000 2.418 159 G HA2 -0.195 3.746 3.960 -0.032 0.000 0.217 159 G HA3 -0.195 3.746 3.960 -0.032 0.000 0.217 159 G C 1.819 176.582 174.900 -0.228 0.000 1.158 159 G CA 0.863 45.812 45.100 -0.251 0.000 0.771 159 G HN 0.662 nan 8.290 nan 0.000 0.545 160 A N 0.465 123.119 122.820 -0.277 0.000 1.933 160 A HA 0.110 4.411 4.320 -0.032 0.000 0.218 160 A C 2.414 179.857 177.584 -0.235 0.000 1.175 160 A CA 1.262 53.160 52.037 -0.232 0.000 0.628 160 A CB -0.323 18.532 19.000 -0.242 0.000 0.814 160 A HN 0.364 nan 8.150 nan 0.000 0.444 161 L N -1.184 119.872 121.223 -0.278 0.000 2.131 161 L HA -0.047 4.274 4.340 -0.032 0.000 0.206 161 L C 3.010 179.605 176.870 -0.458 0.000 1.087 161 L CA 0.768 55.424 54.840 -0.307 0.000 0.767 161 L CB -0.569 41.357 42.059 -0.222 0.000 0.917 161 L HN 0.403 nan 8.230 nan 0.000 0.441 162 A N 0.439 122.923 122.820 -0.560 0.000 1.978 162 A HA -0.153 4.148 4.320 -0.032 0.000 0.220 162 A C 2.170 179.536 177.584 -0.364 0.000 1.170 162 A CA 1.908 53.586 52.037 -0.600 0.000 0.636 162 A CB -0.730 17.747 19.000 -0.871 0.000 0.810 162 A HN 0.349 nan 8.150 nan 0.000 0.448 163 V N -3.903 115.859 119.914 -0.252 0.000 3.541 163 V HA 0.038 4.138 4.120 -0.032 0.000 0.267 163 V C 1.746 177.760 176.094 -0.133 0.000 1.213 163 V CA 0.993 63.194 62.300 -0.164 0.000 1.149 163 V CB -0.461 31.300 31.823 -0.103 0.000 0.822 163 V HN 0.208 nan 8.190 nan 0.000 0.462 164 K N 1.746 122.058 120.400 -0.146 0.000 2.020 164 K HA -0.085 4.216 4.320 -0.032 0.000 0.212 164 K C 0.269 176.851 176.600 -0.031 0.000 1.050 164 K CA 2.191 58.431 56.287 -0.079 0.000 0.929 164 K CB -2.099 30.381 32.500 -0.034 0.000 0.714 164 K HN 0.483 nan 8.250 nan 0.000 0.443 165 P HA -0.065 nan 4.420 nan 0.000 0.225 165 P C 1.202 178.491 177.300 -0.018 0.000 1.148 165 P CA 1.134 64.246 63.100 0.020 0.000 0.779 165 P CB -0.064 31.672 31.700 0.061 0.000 0.780 166 S N -1.459 114.211 115.700 -0.050 0.000 2.453 166 S HA 0.077 4.527 4.470 -0.032 0.000 0.231 166 S C 1.910 176.479 174.600 -0.052 0.000 1.005 166 S CA 0.888 59.053 58.200 -0.058 0.000 0.949 166 S CB -1.440 61.708 63.200 -0.088 0.000 0.774 166 S HN 0.278 nan 8.310 nan 0.000 0.510 167 G N 0.613 109.383 108.800 -0.049 0.000 2.184 167 G HA2 -0.236 3.704 3.960 -0.032 0.000 0.264 167 G HA3 -0.236 3.704 3.960 -0.032 0.000 0.264 167 G C -0.054 174.813 174.900 -0.056 0.000 0.975 167 G CA 0.573 45.645 45.100 -0.046 0.000 0.642 167 G HN 0.573 nan 8.290 nan 0.000 0.536 168 L N 1.358 122.538 121.223 -0.071 0.000 2.344 168 L HA 0.650 4.971 4.340 -0.032 0.000 0.272 168 L C 1.353 178.174 176.870 -0.082 0.000 1.035 168 L CA -0.438 54.352 54.840 -0.082 0.000 0.807 168 L CB 1.715 43.709 42.059 -0.108 0.000 1.237 168 L HN 0.354 nan 8.230 nan 0.000 0.442 169 S N 0.330 115.987 115.700 -0.073 0.000 2.589 169 S HA 0.038 4.489 4.470 -0.032 0.000 0.265 169 S C 0.906 175.475 174.600 -0.051 0.000 1.342 169 S CA -0.309 57.862 58.200 -0.047 0.000 1.005 169 S CB 0.432 63.610 63.200 -0.036 0.000 0.909 169 S HN 0.556 nan 8.310 nan 0.000 0.555 170 F N 2.029 121.893 119.950 -0.144 0.000 2.091 170 F HA -0.127 4.381 4.527 -0.032 0.000 0.299 170 F C 2.084 177.779 175.800 -0.174 0.000 1.103 170 F CA 2.331 60.233 58.000 -0.164 0.000 1.228 170 F CB -0.604 38.300 39.000 -0.160 0.000 0.984 170 F HN 0.757 nan 8.300 nan 0.000 0.477 171 E N -0.233 119.925 120.200 -0.069 0.000 2.077 171 E HA -0.255 4.075 4.350 -0.032 0.000 0.193 171 E C 2.046 178.493 176.600 -0.255 0.000 0.989 171 E CA 1.387 57.692 56.400 -0.159 0.000 0.800 171 E CB -0.500 29.188 29.700 -0.019 0.000 0.746 171 E HN 0.406 nan 8.360 nan 0.000 0.452 172 Q N 0.588 120.277 119.800 -0.185 0.000 2.119 172 Q HA -0.029 4.292 4.340 -0.032 0.000 0.201 172 Q C 2.024 177.874 176.000 -0.251 0.000 0.972 172 Q CA 1.716 57.412 55.803 -0.178 0.000 0.847 172 Q CB -0.449 28.219 28.738 -0.116 0.000 0.903 172 Q HN 0.294 nan 8.270 nan 0.000 0.433 173 A N -0.049 122.589 122.820 -0.304 0.000 1.883 173 A HA -0.214 4.086 4.320 -0.032 0.000 0.217 173 A C 2.075 179.387 177.584 -0.453 0.000 1.186 173 A CA 1.897 53.732 52.037 -0.337 0.000 0.624 173 A CB -0.673 18.117 19.000 -0.349 0.000 0.822 173 A HN 0.511 nan 8.150 nan 0.000 0.444 174 M N 0.003 119.198 119.600 -0.675 0.000 2.086 174 M HA -0.135 4.326 4.480 -0.032 0.000 0.261 174 M C 1.870 177.607 176.300 -0.939 0.000 1.067 174 M CA 1.977 56.742 55.300 -0.891 0.000 1.116 174 M CB -0.439 31.478 32.600 -1.138 0.000 1.348 174 M HN 0.390 nan 8.290 nan 0.000 0.407 175 K N -1.338 118.645 120.400 -0.694 0.000 2.009 175 K HA -0.133 4.168 4.320 -0.032 0.000 0.210 175 K C 1.881 178.348 176.600 -0.221 0.000 1.049 175 K CA 2.069 58.131 56.287 -0.375 0.000 0.929 175 K CB -0.615 31.788 32.500 -0.161 0.000 0.714 175 K HN 0.389 nan 8.250 nan 0.000 0.440 176 T N 0.653 115.082 114.554 -0.207 0.000 2.857 176 T HA -0.038 4.292 4.350 -0.032 0.000 0.266 176 T C 1.726 176.356 174.700 -0.116 0.000 1.048 176 T CA 1.094 63.115 62.100 -0.131 0.000 1.139 176 T CB -0.001 68.794 68.868 -0.122 0.000 0.874 176 T HN 0.211 nan 8.240 nan 0.000 0.455 177 R N -0.200 120.202 120.500 -0.163 0.000 2.265 177 R HA 0.280 4.601 4.340 -0.032 0.000 0.194 177 R C 1.538 177.795 176.300 -0.072 0.000 0.931 177 R CA 0.270 56.303 56.100 -0.113 0.000 1.032 177 R CB 0.387 30.609 30.300 -0.129 0.000 0.980 177 R HN 0.227 nan 8.270 nan 0.000 0.497 178 V N -0.972 118.873 119.914 -0.116 0.000 3.134 178 V HA 0.030 4.131 4.120 -0.032 0.000 0.222 178 V C 1.385 177.575 176.094 0.159 0.000 1.247 178 V CA 0.438 62.749 62.300 0.017 0.000 1.281 178 V CB -0.296 31.517 31.823 -0.016 0.000 1.169 178 V HN -0.029 nan 8.190 nan 0.000 0.512 179 F N 1.583 121.499 119.950 -0.057 0.000 2.075 179 F HA -0.118 4.389 4.527 -0.033 0.000 0.297 179 F C 2.632 178.385 175.800 -0.079 0.000 1.113 179 F CA 1.435 59.375 58.000 -0.100 0.000 1.218 179 F CB -1.210 37.655 39.000 -0.224 0.000 0.984 179 F HN 0.203 nan 8.300 nan 0.000 0.472 180 Q N -0.235 119.631 119.800 0.110 0.000 2.050 180 Q HA -0.151 4.169 4.340 -0.032 0.000 0.202 180 Q C -0.314 175.708 176.000 0.036 0.000 0.980 180 Q CA 1.721 57.544 55.803 0.034 0.000 0.840 180 Q CB -1.553 27.182 28.738 -0.005 0.000 0.898 180 Q HN 0.298 nan 8.270 nan 0.000 0.424 181 P HA -0.121 nan 4.420 nan 0.000 0.220 181 P C 0.703 178.043 177.300 0.066 0.000 1.148 181 P CA 1.130 64.256 63.100 0.042 0.000 0.803 181 P CB 0.041 31.764 31.700 0.037 0.000 0.782 182 L N -1.209 120.082 121.223 0.113 0.000 2.611 182 L HA 0.155 4.475 4.340 -0.032 0.000 0.229 182 L C 0.283 177.213 176.870 0.099 0.000 1.137 182 L CA 0.083 55.003 54.840 0.135 0.000 0.901 182 L CB -0.743 41.466 42.059 0.250 0.000 1.098 182 L HN -0.051 nan 8.230 nan 0.000 0.456 183 K N 0.525 120.961 120.400 0.060 0.000 3.096 183 K HA -0.169 4.132 4.320 -0.032 0.000 0.266 183 K C -0.295 176.308 176.600 0.005 0.000 1.043 183 K CA 0.421 56.722 56.287 0.023 0.000 0.758 183 K CB -1.789 30.726 32.500 0.024 0.000 1.260 183 K HN 0.302 nan 8.250 nan 0.000 0.481 184 L N 1.046 122.259 121.223 -0.018 0.000 2.422 184 L HA 0.156 4.477 4.340 -0.032 0.000 0.256 184 L C 1.117 177.811 176.870 -0.294 0.000 1.202 184 L CA -0.494 54.271 54.840 -0.126 0.000 1.119 184 L CB 0.167 42.127 42.059 -0.164 0.000 1.383 184 L HN 0.202 nan 8.230 nan 0.000 0.411 185 N N 0.061 118.625 118.700 -0.226 0.000 2.467 185 N HA -0.054 4.667 4.740 -0.032 0.000 0.184 185 N C 0.425 175.464 175.510 -0.785 0.000 1.106 185 N CA 0.757 53.567 53.050 -0.400 0.000 0.892 185 N CB 0.250 38.581 38.487 -0.260 0.000 0.969 185 N HN 0.577 nan 8.380 nan 0.000 0.454 186 H N -1.195 117.498 119.070 -0.629 0.000 2.505 186 H HA 0.315 4.852 4.556 -0.032 0.000 0.260 186 H C -0.597 174.224 175.328 -0.844 0.000 1.168 186 H CA -0.110 55.507 56.048 -0.719 0.000 0.945 186 H CB 0.433 30.084 29.762 -0.184 0.000 1.800 186 H HN -0.185 nan 8.280 nan 0.000 0.586 187 T N 1.041 114.884 114.554 -1.185 0.000 2.841 187 T HA 0.271 4.602 4.350 -0.032 0.000 0.285 187 T C -0.947 173.021 174.700 -1.219 0.000 0.991 187 T CA -0.650 60.811 62.100 -1.064 0.000 0.966 187 T CB 1.451 69.556 68.868 -1.271 0.000 0.962 187 T HN 0.276 nan 8.240 nan 0.000 0.438 188 W N 2.268 123.258 121.300 -0.517 0.000 3.033 188 W HA 0.471 5.113 4.660 -0.030 0.000 0.336 188 W C 0.309 176.706 176.519 -0.204 0.000 1.173 188 W CA -0.864 56.310 57.345 -0.285 0.000 1.185 188 W CB 1.561 30.858 29.460 -0.270 0.000 1.425 188 W HN 0.519 nan 8.180 nan 0.000 0.536 189 I N 1.168 121.847 120.570 0.182 0.000 2.731 189 I HA -0.040 4.110 4.170 -0.032 0.000 0.260 189 I C 0.452 176.574 176.117 0.010 0.000 1.138 189 I CA 0.813 62.155 61.300 0.071 0.000 1.461 189 I CB 0.020 38.075 38.000 0.091 0.000 1.128 189 I HN 0.146 nan 8.210 nan 0.000 0.438 190 N N 1.369 120.090 118.700 0.034 0.000 2.443 190 N HA 0.270 4.991 4.740 -0.032 0.000 0.269 190 N C -0.868 174.530 175.510 -0.186 0.000 0.985 190 N CA -0.227 52.783 53.050 -0.066 0.000 0.921 190 N CB 2.734 41.196 38.487 -0.041 0.000 1.195 190 N HN -0.206 nan 8.380 nan 0.000 0.492 191 V N 4.303 124.005 119.914 -0.353 0.000 2.470 191 V HA 0.176 4.276 4.120 -0.032 0.000 0.276 191 V C -1.678 174.081 176.094 -0.559 0.000 1.040 191 V CA -1.017 60.892 62.300 -0.651 0.000 1.008 191 V CB 0.337 31.702 31.823 -0.763 0.000 0.990 191 V HN 0.497 nan 8.190 nan 0.000 0.477 192 P HA 0.178 nan 4.420 nan 0.000 0.274 192 P C 0.964 178.053 177.300 -0.352 0.000 1.237 192 P CA -0.340 62.492 63.100 -0.446 0.000 0.793 192 P CB 0.681 32.109 31.700 -0.453 0.000 0.977 193 S N 0.827 116.401 115.700 -0.211 0.000 2.400 193 S HA -0.189 4.262 4.470 -0.032 0.000 0.232 193 S C 1.766 176.280 174.600 -0.144 0.000 1.025 193 S CA 1.103 59.216 58.200 -0.146 0.000 0.993 193 S CB -1.361 61.785 63.200 -0.089 0.000 0.808 193 S HN 0.496 nan 8.310 nan 0.000 0.478 194 A N 0.875 123.601 122.820 -0.157 0.000 2.168 194 A HA 0.133 4.434 4.320 -0.032 0.000 0.215 194 A C 1.980 179.469 177.584 -0.158 0.000 1.152 194 A CA 1.360 53.323 52.037 -0.123 0.000 0.716 194 A CB -0.507 18.437 19.000 -0.093 0.000 0.794 194 A HN 0.625 nan 8.150 nan 0.000 0.465 195 E N 0.106 120.137 120.200 -0.281 0.000 2.476 195 E HA 0.054 4.385 4.350 -0.032 0.000 0.199 195 E C 1.415 177.876 176.600 -0.231 0.000 1.021 195 E CA 0.433 56.633 56.400 -0.335 0.000 0.907 195 E CB -0.230 29.008 29.700 -0.770 0.000 0.974 195 E HN 0.618 nan 8.360 nan 0.000 0.489 196 E N 1.014 121.110 120.200 -0.174 0.000 2.171 196 E HA -0.252 4.078 4.350 -0.032 0.000 0.197 196 E C 1.657 178.241 176.600 -0.026 0.000 0.997 196 E CA 1.597 57.954 56.400 -0.072 0.000 0.810 196 E CB -0.130 29.541 29.700 -0.049 0.000 0.738 196 E HN 0.393 nan 8.360 nan 0.000 0.467 197 K N 0.335 120.720 120.400 -0.025 0.000 2.280 197 K HA -0.094 4.207 4.320 -0.032 0.000 0.202 197 K C 1.257 177.871 176.600 0.023 0.000 1.047 197 K CA 1.238 57.531 56.287 0.009 0.000 0.942 197 K CB 0.055 32.562 32.500 0.012 0.000 0.739 197 K HN -0.003 nan 8.250 nan 0.000 0.457 198 N N -0.273 118.434 118.700 0.012 0.000 2.236 198 N HA -0.042 4.679 4.740 -0.032 0.000 0.196 198 N C -0.759 174.780 175.510 0.049 0.000 1.114 198 N CA -0.003 53.066 53.050 0.033 0.000 0.859 198 N CB 0.231 38.745 38.487 0.045 0.000 0.982 198 N HN 0.163 nan 8.380 nan 0.000 0.493 199 Y N 3.008 123.212 120.300 -0.160 0.000 2.486 199 Y HA 0.430 4.961 4.550 -0.032 0.000 0.348 199 Y C 0.211 176.000 175.900 -0.186 0.000 1.000 199 Y CA -1.805 56.159 58.100 -0.226 0.000 1.253 199 Y CB -0.401 37.848 38.460 -0.351 0.000 1.140 199 Y HN -0.029 nan 8.280 nan 0.000 0.526 200 A N 6.101 128.934 122.820 0.022 0.000 2.520 200 A HA 0.054 4.354 4.320 -0.032 0.000 0.235 200 A C -0.462 177.082 177.584 -0.066 0.000 1.065 200 A CA -0.196 51.831 52.037 -0.016 0.000 0.764 200 A CB 0.034 18.991 19.000 -0.071 0.000 1.002 200 A HN 0.886 nan 8.150 nan 0.000 0.502 201 W N 0.752 122.018 121.300 -0.057 0.000 2.251 201 W HA 0.477 5.118 4.660 -0.031 0.000 0.329 201 W C 0.931 177.082 176.519 -0.613 0.000 1.234 201 W CA 0.547 57.658 57.345 -0.389 0.000 1.228 201 W CB 1.086 30.168 29.460 -0.629 0.000 1.135 201 W HN 0.941 nan 8.180 nan 0.000 0.576 202 G N 1.291 109.821 108.800 -0.450 0.000 2.476 202 G HA2 0.483 4.424 3.960 -0.032 0.000 0.286 202 G HA3 0.483 4.424 3.960 -0.032 0.000 0.286 202 G C -2.137 172.298 174.900 -0.775 0.000 1.177 202 G CA -0.475 44.083 45.100 -0.904 0.000 0.870 202 G HN 0.413 nan 8.290 nan 0.000 0.528 203 Y N -0.297 119.903 120.300 -0.166 0.000 2.326 203 Y HA 0.507 5.037 4.550 -0.033 0.000 0.329 203 Y C 0.441 176.322 175.900 -0.031 0.000 0.973 203 Y CA -0.786 57.273 58.100 -0.068 0.000 1.162 203 Y CB 2.183 40.614 38.460 -0.049 0.000 1.147 203 Y HN 0.477 nan 8.280 nan 0.000 0.456 204 R N 2.665 123.218 120.500 0.088 0.000 2.388 204 R HA 0.322 4.643 4.340 -0.032 0.000 0.314 204 R C -0.557 175.783 176.300 0.066 0.000 0.959 204 R CA -0.392 55.752 56.100 0.073 0.000 0.851 204 R CB 0.520 30.849 30.300 0.049 0.000 1.168 204 R HN 0.886 nan 8.270 nan 0.000 0.472 205 E N 2.723 122.962 120.200 0.065 0.000 2.328 205 E HA -0.278 4.052 4.350 -0.032 0.000 0.233 205 E C 0.620 177.244 176.600 0.040 0.000 1.219 205 E CA 0.833 57.260 56.400 0.044 0.000 0.717 205 E CB -1.086 28.633 29.700 0.031 0.000 1.210 205 E HN 1.180 nan 8.360 nan 0.000 0.381 206 G N -0.468 108.371 108.800 0.065 0.000 2.217 206 G HA2 -0.363 3.578 3.960 -0.032 0.000 0.246 206 G HA3 -0.363 3.578 3.960 -0.032 0.000 0.246 206 G C 0.180 175.128 174.900 0.080 0.000 0.990 206 G CA 0.511 45.644 45.100 0.056 0.000 0.627 206 G HN 0.251 nan 8.290 nan 0.000 0.522 207 K N 1.013 121.449 120.400 0.060 0.000 2.201 207 K HA 0.671 4.972 4.320 -0.032 0.000 0.278 207 K C 0.350 176.906 176.600 -0.073 0.000 1.027 207 K CA 0.081 56.360 56.287 -0.013 0.000 0.909 207 K CB 1.840 34.320 32.500 -0.034 0.000 1.062 207 K HN 0.479 nan 8.250 nan 0.000 0.465 208 A N 2.792 125.466 122.820 -0.244 0.000 2.404 208 A HA 0.386 4.687 4.320 -0.032 0.000 0.273 208 A C 0.025 177.367 177.584 -0.403 0.000 1.144 208 A CA -0.475 51.211 52.037 -0.585 0.000 0.806 208 A CB -0.114 18.301 19.000 -0.974 0.000 1.080 208 A HN 0.559 nan 8.150 nan 0.000 0.509 209 V N 1.051 120.857 119.914 -0.180 0.000 3.007 209 V HA 0.724 4.825 4.120 -0.032 0.000 0.311 209 V C -0.707 175.486 176.094 0.164 0.000 1.120 209 V CA -0.835 61.490 62.300 0.041 0.000 0.980 209 V CB 1.282 33.128 31.823 0.039 0.000 1.033 209 V HN 0.955 nan 8.190 nan 0.000 0.429 210 H N 0.538 119.759 119.070 0.252 0.000 2.771 210 H HA 0.678 5.215 4.556 -0.032 0.000 0.367 210 H C -0.453 174.985 175.328 0.183 0.000 1.172 210 H CA -0.987 55.160 56.048 0.165 0.000 1.186 210 H CB 2.243 31.987 29.762 -0.030 0.000 1.790 210 H HN 0.800 nan 8.280 nan 0.000 0.556 211 V N 2.036 122.151 119.914 0.336 0.000 2.720 211 V HA -0.058 4.043 4.120 -0.032 0.000 0.307 211 V C -0.171 176.051 176.094 0.213 0.000 1.071 211 V CA 0.612 63.062 62.300 0.249 0.000 1.199 211 V CB 0.609 32.579 31.823 0.245 0.000 0.900 211 V HN 0.710 nan 8.190 nan 0.000 0.494 212 S N 7.543 123.354 115.700 0.185 0.000 2.554 212 S HA 0.489 4.940 4.470 -0.032 0.000 0.278 212 S C -2.297 172.391 174.600 0.146 0.000 1.242 212 S CA -0.724 57.564 58.200 0.146 0.000 1.051 212 S CB 1.322 64.588 63.200 0.111 0.000 0.986 212 S HN 0.813 nan 8.310 nan 0.000 0.502 213 P HA 0.306 nan 4.420 nan 0.000 0.266 213 P C -0.387 176.952 177.300 0.065 0.000 1.195 213 P CA 0.018 63.157 63.100 0.065 0.000 0.768 213 P CB 0.432 32.154 31.700 0.038 0.000 0.838 214 R N 1.654 122.179 120.500 0.043 0.000 2.690 214 R HA 0.639 4.959 4.340 -0.032 0.000 0.269 214 R C -1.272 175.011 176.300 -0.029 0.000 1.037 214 R CA -0.871 55.249 56.100 0.034 0.000 0.877 214 R CB 1.233 31.609 30.300 0.127 0.000 1.255 214 R HN 0.481 nan 8.270 nan 0.000 0.467 215 A N 2.918 125.711 122.820 -0.045 0.000 2.546 215 A HA 0.251 4.551 4.320 -0.032 0.000 0.243 215 A C 0.792 178.320 177.584 -0.092 0.000 1.063 215 A CA 0.482 52.479 52.037 -0.066 0.000 0.757 215 A CB -0.328 18.630 19.000 -0.071 0.000 0.991 215 A HN 0.952 nan 8.150 nan 0.000 0.503 216 L N 0.399 121.544 121.223 -0.131 0.000 4.232 216 L HA -0.315 4.006 4.340 -0.032 0.000 0.415 216 L C 1.177 177.842 176.870 -0.342 0.000 1.168 216 L CA 0.691 55.410 54.840 -0.202 0.000 0.966 216 L CB -1.866 40.134 42.059 -0.098 0.000 2.052 216 L HN 0.996 nan 8.230 nan 0.000 0.887 217 D N 0.349 120.512 120.400 -0.395 0.000 2.144 217 D HA -0.135 4.486 4.640 -0.032 0.000 0.199 217 D C 1.951 177.853 176.300 -0.664 0.000 0.984 217 D CA 1.438 54.962 54.000 -0.794 0.000 0.834 217 D CB -0.074 40.407 40.800 -0.531 0.000 0.955 217 D HN 0.471 nan 8.370 nan 0.000 0.465 218 A N 0.734 123.321 122.820 -0.389 0.000 1.908 218 A HA -0.211 4.090 4.320 -0.032 0.000 0.218 218 A C 2.104 179.495 177.584 -0.323 0.000 1.181 218 A CA 1.858 53.748 52.037 -0.245 0.000 0.627 218 A CB -0.633 18.308 19.000 -0.099 0.000 0.818 218 A HN 0.213 nan 8.150 nan 0.000 0.445 219 E N -0.509 119.309 120.200 -0.636 0.000 2.158 219 E HA 0.153 4.484 4.350 -0.032 0.000 0.191 219 E C 1.999 178.461 176.600 -0.230 0.000 0.982 219 E CA 1.116 57.093 56.400 -0.706 0.000 0.823 219 E CB -0.196 29.007 29.700 -0.828 0.000 0.766 219 E HN 0.588 nan 8.360 nan 0.000 0.468 220 A N -0.241 122.433 122.820 -0.244 0.000 2.014 220 A HA 0.079 4.379 4.320 -0.032 0.000 0.210 220 A C 0.594 178.246 177.584 0.114 0.000 1.188 220 A CA 0.577 52.594 52.037 -0.033 0.000 0.731 220 A CB -0.007 19.016 19.000 0.038 0.000 0.858 220 A HN 0.407 nan 8.150 nan 0.000 0.464 221 Y N -4.219 116.096 120.300 0.025 0.000 3.141 221 Y HA 0.475 5.005 4.550 -0.033 0.000 0.226 221 Y C 0.802 176.715 175.900 0.021 0.000 0.951 221 Y CA -0.556 57.570 58.100 0.044 0.000 1.156 221 Y CB -0.483 38.008 38.460 0.052 0.000 1.256 221 Y HN -0.026 nan 8.280 nan 0.000 0.679 222 G N 0.483 109.237 108.800 -0.076 0.000 2.939 222 G HA2 0.294 4.234 3.960 -0.032 0.000 0.210 222 G HA3 0.294 4.234 3.960 -0.032 0.000 0.210 222 G C -0.067 174.808 174.900 -0.042 0.000 1.160 222 G CA 0.246 45.300 45.100 -0.078 0.000 0.770 222 G HN 0.148 nan 8.290 nan 0.000 0.543 223 V N 0.610 120.490 119.914 -0.056 0.000 2.509 223 V HA 0.442 4.542 4.120 -0.032 0.000 0.284 223 V C -0.375 175.616 176.094 -0.171 0.000 1.047 223 V CA -0.563 61.637 62.300 -0.166 0.000 0.952 223 V CB 1.520 33.112 31.823 -0.386 0.000 0.988 223 V HN 0.117 nan 8.190 nan 0.000 0.469 224 K N 2.393 122.666 120.400 -0.213 0.000 2.270 224 K HA 0.796 5.097 4.320 -0.032 0.000 0.255 224 K C -0.567 175.925 176.600 -0.180 0.000 0.936 224 K CA -0.183 55.980 56.287 -0.207 0.000 0.809 224 K CB 2.013 34.302 32.500 -0.351 0.000 1.131 224 K HN 0.695 nan 8.250 nan 0.000 0.427 225 S N 0.186 115.843 115.700 -0.072 0.000 2.596 225 S HA 0.571 5.022 4.470 -0.032 0.000 0.270 225 S C -1.157 173.519 174.600 0.126 0.000 1.155 225 S CA -0.744 57.426 58.200 -0.051 0.000 0.827 225 S CB 1.024 64.143 63.200 -0.134 0.000 1.130 225 S HN 0.685 nan 8.310 nan 0.000 0.467 226 T N 0.357 114.975 114.554 0.106 0.000 2.912 226 T HA 0.503 4.834 4.350 -0.032 0.000 0.280 226 T C 1.316 176.110 174.700 0.157 0.000 0.989 226 T CA -0.515 61.688 62.100 0.170 0.000 0.995 226 T CB 0.720 69.614 68.868 0.043 0.000 1.077 226 T HN 0.446 nan 8.240 nan 0.000 0.531 227 I N 0.730 121.405 120.570 0.176 0.000 2.361 227 I HA -0.056 4.094 4.170 -0.032 0.000 0.251 227 I C 2.392 178.601 176.117 0.153 0.000 1.133 227 I CA 1.504 62.909 61.300 0.175 0.000 1.413 227 I CB -0.569 37.559 38.000 0.214 0.000 1.073 227 I HN 0.834 nan 8.210 nan 0.000 0.424 228 E N 0.005 120.176 120.200 -0.048 0.000 2.051 228 E HA -0.237 4.094 4.350 -0.032 0.000 0.192 228 E C 1.734 178.374 176.600 0.067 0.000 0.991 228 E CA 1.533 57.884 56.400 -0.082 0.000 0.799 228 E CB -0.165 29.354 29.700 -0.301 0.000 0.748 228 E HN 0.483 nan 8.360 nan 0.000 0.449 229 D N -0.033 120.387 120.400 0.033 0.000 2.144 229 D HA -0.114 4.507 4.640 -0.032 0.000 0.200 229 D C 1.839 178.244 176.300 0.175 0.000 0.978 229 D CA 0.876 54.914 54.000 0.063 0.000 0.833 229 D CB 0.004 40.783 40.800 -0.035 0.000 0.961 229 D HN 0.077 nan 8.370 nan 0.000 0.470 230 M N 0.312 120.033 119.600 0.202 0.000 2.175 230 M HA -0.003 4.457 4.480 -0.032 0.000 0.264 230 M C 2.246 178.729 176.300 0.306 0.000 1.063 230 M CA 0.663 56.149 55.300 0.309 0.000 1.119 230 M CB -1.100 31.667 32.600 0.278 0.000 1.377 230 M HN -0.028 nan 8.290 nan 0.000 0.415 231 A N 0.461 123.436 122.820 0.259 0.000 1.883 231 A HA -0.187 4.114 4.320 -0.032 0.000 0.217 231 A C 2.361 180.029 177.584 0.141 0.000 1.186 231 A CA 1.627 53.786 52.037 0.202 0.000 0.624 231 A CB -0.633 18.533 19.000 0.277 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.444 232 R N -1.692 118.908 120.500 0.167 0.000 2.091 232 R HA -0.186 4.135 4.340 -0.032 0.000 0.238 232 R C 2.204 178.609 176.300 0.173 0.000 1.136 232 R CA 1.516 57.696 56.100 0.132 0.000 0.959 232 R CB -0.422 29.959 30.300 0.136 0.000 0.856 232 R HN 0.881 nan 8.270 nan 0.000 0.437 233 W N 1.085 122.408 121.300 0.039 0.000 2.355 233 W HA -0.201 4.442 4.660 -0.029 0.000 0.309 233 W C 1.577 178.047 176.519 -0.081 0.000 1.206 233 W CA 1.203 58.558 57.345 0.017 0.000 1.284 233 W CB -0.041 29.476 29.460 0.095 0.000 1.145 233 W HN -0.117 nan 8.180 nan 0.000 0.502 234 V N 1.110 120.977 119.914 -0.078 0.000 2.343 234 V HA -0.327 3.774 4.120 -0.032 0.000 0.247 234 V C 2.596 178.395 176.094 -0.491 0.000 1.051 234 V CA 1.932 64.000 62.300 -0.387 0.000 1.036 234 V CB -1.025 30.695 31.823 -0.172 0.000 0.654 234 V HN 0.212 nan 8.190 nan 0.000 0.451 235 Q N -0.202 119.442 119.800 -0.260 0.000 2.124 235 Q HA -0.151 4.170 4.340 -0.032 0.000 0.202 235 Q C 2.540 178.365 176.000 -0.291 0.000 0.977 235 Q CA 1.864 57.519 55.803 -0.247 0.000 0.850 235 Q CB -0.277 28.382 28.738 -0.132 0.000 0.901 235 Q HN 0.647 nan 8.270 nan 0.000 0.429 236 S N 0.984 116.521 115.700 -0.271 0.000 2.383 236 S HA -0.058 4.392 4.470 -0.032 0.000 0.227 236 S C 1.572 175.919 174.600 -0.421 0.000 1.026 236 S CA 0.808 58.853 58.200 -0.257 0.000 0.981 236 S CB -0.108 63.002 63.200 -0.150 0.000 0.818 236 S HN 0.416 nan 8.310 nan 0.000 0.472 237 N N 1.083 119.367 118.700 -0.695 0.000 2.354 237 N HA 0.106 4.827 4.740 -0.032 0.000 0.179 237 N C 1.640 176.660 175.510 -0.817 0.000 1.021 237 N CA 0.521 53.057 53.050 -0.856 0.000 0.887 237 N CB -0.159 37.559 38.487 -1.283 0.000 0.974 237 N HN 0.321 nan 8.380 nan 0.000 0.437 238 L N 0.400 121.137 121.223 -0.811 0.000 2.046 238 L HA -0.055 4.266 4.340 -0.032 0.000 0.208 238 L C 1.077 177.773 176.870 -0.291 0.000 1.077 238 L CA 1.092 55.619 54.840 -0.522 0.000 0.747 238 L CB 0.078 41.886 42.059 -0.418 0.000 0.896 238 L HN -0.089 nan 8.230 nan 0.000 0.432 239 K N -0.784 119.458 120.400 -0.263 0.000 2.753 239 K HA 0.233 4.534 4.320 -0.032 0.000 0.185 239 K C -2.067 174.440 176.600 -0.154 0.000 1.071 239 K CA -1.871 54.312 56.287 -0.173 0.000 0.999 239 K CB 1.070 33.486 32.500 -0.140 0.000 1.244 239 K HN -0.168 nan 8.250 nan 0.000 0.594 240 P HA -0.089 nan 4.420 nan 0.000 0.218 240 P C 1.256 178.509 177.300 -0.078 0.000 1.148 240 P CA 0.794 63.824 63.100 -0.116 0.000 0.822 240 P CB 0.296 31.936 31.700 -0.101 0.000 0.784 241 L N -0.709 120.471 121.223 -0.071 0.000 2.265 241 L HA -0.161 4.159 4.340 -0.032 0.000 0.215 241 L C 1.541 178.382 176.870 -0.048 0.000 1.117 241 L CA 1.251 56.060 54.840 -0.052 0.000 0.782 241 L CB -0.813 41.217 42.059 -0.050 0.000 0.914 241 L HN -0.043 nan 8.230 nan 0.000 0.441 242 D N 0.025 120.389 120.400 -0.059 0.000 2.347 242 D HA 0.071 4.692 4.640 -0.032 0.000 0.215 242 D C 0.781 177.057 176.300 -0.040 0.000 0.976 242 D CA 0.586 54.556 54.000 -0.051 0.000 0.884 242 D CB 0.060 40.822 40.800 -0.063 0.000 0.915 242 D HN 0.237 nan 8.370 nan 0.000 0.526 243 I N 1.842 122.388 120.570 -0.040 0.000 2.436 243 I HA -0.030 4.121 4.170 -0.032 0.000 0.289 243 I C 1.555 177.664 176.117 -0.014 0.000 1.083 243 I CA -0.161 61.125 61.300 -0.022 0.000 1.372 243 I CB 0.851 38.839 38.000 -0.020 0.000 1.408 243 I HN -0.052 nan 8.210 nan 0.000 0.516 244 N N 4.773 123.468 118.700 -0.008 0.000 2.244 244 N HA -0.146 4.574 4.740 -0.032 0.000 0.183 244 N C 0.782 176.290 175.510 -0.004 0.000 1.016 244 N CA 0.606 53.651 53.050 -0.007 0.000 0.866 244 N CB 0.170 38.653 38.487 -0.006 0.000 0.980 244 N HN 0.511 nan 8.380 nan 0.000 0.430 245 E N 0.911 121.113 120.200 0.002 0.000 2.129 245 E HA 0.005 4.336 4.350 -0.032 0.000 0.283 245 E C 0.186 176.789 176.600 0.004 0.000 1.080 245 E CA -0.142 56.260 56.400 0.004 0.000 0.867 245 E CB 1.313 31.018 29.700 0.009 0.000 1.056 245 E HN 0.195 nan 8.360 nan 0.000 0.404 246 K N 2.297 122.698 120.400 0.001 0.000 2.063 246 K HA -0.157 4.144 4.320 -0.032 0.000 0.208 246 K C 1.884 178.489 176.600 0.008 0.000 1.048 246 K CA 2.291 58.579 56.287 0.002 0.000 0.928 246 K CB -0.266 32.234 32.500 -0.000 0.000 0.713 246 K HN 0.571 nan 8.250 nan 0.000 0.442 247 T N -0.932 113.628 114.554 0.009 0.000 2.867 247 T HA -0.134 4.197 4.350 -0.032 0.000 0.268 247 T C 1.751 176.466 174.700 0.025 0.000 1.057 247 T CA 1.134 63.243 62.100 0.016 0.000 1.136 247 T CB -0.305 68.569 68.868 0.011 0.000 0.874 247 T HN 0.144 nan 8.240 nan 0.000 0.466 248 L N 1.179 122.418 121.223 0.025 0.000 2.072 248 L HA 0.102 4.422 4.340 -0.032 0.000 0.205 248 L C 2.844 179.736 176.870 0.036 0.000 1.079 248 L CA 1.802 56.667 54.840 0.042 0.000 0.752 248 L CB -1.028 41.060 42.059 0.048 0.000 0.906 248 L HN 0.391 nan 8.230 nan 0.000 0.436 249 Q N -0.806 119.003 119.800 0.016 0.000 2.045 249 Q HA -0.301 4.020 4.340 -0.032 0.000 0.206 249 Q C 2.152 178.157 176.000 0.008 0.000 0.991 249 Q CA 2.441 58.244 55.803 -0.000 0.000 0.851 249 Q CB -0.200 28.533 28.738 -0.009 0.000 0.911 249 Q HN 0.670 nan 8.270 nan 0.000 0.418 250 Q N -0.706 119.105 119.800 0.018 0.000 2.119 250 Q HA -0.094 4.226 4.340 -0.032 0.000 0.201 250 Q C 2.081 178.111 176.000 0.050 0.000 0.972 250 Q CA 1.042 56.861 55.803 0.026 0.000 0.847 250 Q CB -0.219 28.535 28.738 0.026 0.000 0.903 250 Q HN 0.588 nan 8.270 nan 0.000 0.433 251 G N 1.310 110.146 108.800 0.061 0.000 2.446 251 G HA2 -0.249 3.691 3.960 -0.032 0.000 0.217 251 G HA3 -0.249 3.691 3.960 -0.032 0.000 0.217 251 G C 1.419 176.389 174.900 0.116 0.000 1.168 251 G CA 0.733 45.890 45.100 0.094 0.000 0.771 251 G HN 0.226 nan 8.290 nan 0.000 0.551 252 I N 0.331 120.952 120.570 0.084 0.000 2.179 252 I HA -0.246 3.905 4.170 -0.032 0.000 0.242 252 I C 3.069 179.225 176.117 0.064 0.000 1.088 252 I CA 1.351 62.691 61.300 0.066 0.000 1.357 252 I CB -0.338 37.643 38.000 -0.031 0.000 1.051 252 I HN 0.257 nan 8.210 nan 0.000 0.409 253 Q N 0.455 120.276 119.800 0.034 0.000 2.135 253 Q HA -0.193 4.127 4.340 -0.032 0.000 0.204 253 Q C 2.386 178.427 176.000 0.070 0.000 0.981 253 Q CA 1.384 57.202 55.803 0.025 0.000 0.856 253 Q CB -0.178 28.561 28.738 0.001 0.000 0.902 253 Q HN 0.539 nan 8.270 nan 0.000 0.425 254 L N 0.022 121.311 121.223 0.111 0.000 2.093 254 L HA -0.149 4.172 4.340 -0.032 0.000 0.208 254 L C 2.463 179.504 176.870 0.285 0.000 1.085 254 L CA 0.913 55.863 54.840 0.182 0.000 0.755 254 L CB -0.525 41.643 42.059 0.182 0.000 0.904 254 L HN 0.194 nan 8.230 nan 0.000 0.435 255 A N -0.726 122.253 122.820 0.264 0.000 2.015 255 A HA -0.178 4.123 4.320 -0.032 0.000 0.219 255 A C 2.072 179.898 177.584 0.404 0.000 1.163 255 A CA 1.163 53.408 52.037 0.346 0.000 0.646 255 A CB -0.270 18.957 19.000 0.379 0.000 0.806 255 A HN 0.508 nan 8.150 nan 0.000 0.448 256 Q N 0.066 120.023 119.800 0.261 0.000 2.360 256 Q HA 0.172 4.493 4.340 -0.032 0.000 0.202 256 Q C -0.031 176.014 176.000 0.075 0.000 0.915 256 Q CA -0.244 55.647 55.803 0.148 0.000 0.943 256 Q CB 0.328 29.066 28.738 -0.000 0.000 1.064 256 Q HN 0.496 nan 8.270 nan 0.000 0.511 257 S N 0.856 116.603 115.700 0.078 0.000 2.603 257 S HA 0.284 4.735 4.470 -0.032 0.000 0.268 257 S C 0.060 174.540 174.600 -0.199 0.000 1.317 257 S CA -0.377 57.734 58.200 -0.148 0.000 1.012 257 S CB 0.700 63.699 63.200 -0.335 0.000 0.926 257 S HN 0.207 nan 8.310 nan 0.000 0.539 258 R N 1.060 121.374 120.500 -0.311 0.000 2.215 258 R HA 0.277 4.598 4.340 -0.032 0.000 0.336 258 R C -0.433 175.689 176.300 -0.296 0.000 0.996 258 R CA -0.170 55.841 56.100 -0.148 0.000 0.847 258 R CB 0.494 30.666 30.300 -0.213 0.000 1.127 258 R HN 0.684 nan 8.270 nan 0.000 0.465 259 Y N 0.646 120.956 120.300 0.017 0.000 2.479 259 Y HA 0.157 4.688 4.550 -0.032 0.000 0.283 259 Y C 0.077 175.665 175.900 -0.521 0.000 1.109 259 Y CA 0.315 58.262 58.100 -0.255 0.000 1.239 259 Y CB 0.616 38.946 38.460 -0.216 0.000 1.108 259 Y HN 0.471 nan 8.280 nan 0.000 0.548 260 W N -0.131 121.343 121.300 0.291 0.000 3.127 260 W HA 0.544 5.184 4.660 -0.032 0.000 0.330 260 W C -0.908 175.735 176.519 0.207 0.000 1.187 260 W CA -0.958 56.516 57.345 0.215 0.000 1.198 260 W CB 1.177 30.749 29.460 0.187 0.000 1.408 260 W HN -0.448 nan 8.180 nan 0.000 0.529 261 Q N 1.481 121.488 119.800 0.344 0.000 2.356 261 Q HA 0.704 5.025 4.340 -0.032 0.000 0.270 261 Q C -1.282 174.740 176.000 0.036 0.000 1.058 261 Q CA -0.450 55.385 55.803 0.053 0.000 0.802 261 Q CB 2.560 31.254 28.738 -0.073 0.000 1.303 261 Q HN 0.436 nan 8.270 nan 0.000 0.444 262 T N 2.306 116.823 114.554 -0.060 0.000 2.921 262 T HA 0.627 4.958 4.350 -0.032 0.000 0.297 262 T C 0.308 174.947 174.700 -0.102 0.000 1.013 262 T CA 0.743 62.811 62.100 -0.053 0.000 0.990 262 T CB 0.974 69.828 68.868 -0.023 0.000 1.023 262 T HN 1.037 nan 8.240 nan 0.000 0.447 263 G N 4.585 113.332 108.800 -0.089 0.000 2.634 263 G HA2 -0.250 3.690 3.960 -0.032 0.000 0.309 263 G HA3 -0.250 3.690 3.960 -0.032 0.000 0.309 263 G C 0.117 174.930 174.900 -0.145 0.000 1.265 263 G CA 0.695 45.739 45.100 -0.093 0.000 0.998 263 G HN 0.731 nan 8.290 nan 0.000 0.551 264 D N 1.483 121.803 120.400 -0.135 0.000 2.427 264 D HA 0.355 4.976 4.640 -0.032 0.000 0.224 264 D C 0.950 177.129 176.300 -0.202 0.000 1.157 264 D CA 0.387 54.294 54.000 -0.155 0.000 0.828 264 D CB 0.055 40.810 40.800 -0.075 0.000 0.974 264 D HN 0.356 nan 8.370 nan 0.000 0.498 265 M N -0.088 119.352 119.600 -0.266 0.000 2.602 265 M HA 0.416 4.877 4.480 -0.032 0.000 0.312 265 M C -1.084 175.043 176.300 -0.288 0.000 1.181 265 M CA -0.807 54.412 55.300 -0.135 0.000 0.910 265 M CB 2.292 34.907 32.600 0.025 0.000 1.723 265 M HN -0.205 nan 8.290 nan 0.000 0.459 266 Y N -0.031 120.378 120.300 0.182 0.000 2.536 266 Y HA 0.507 5.038 4.550 -0.031 0.000 0.347 266 Y C -0.404 175.658 175.900 0.270 0.000 1.000 266 Y CA -0.941 57.284 58.100 0.209 0.000 1.051 266 Y CB 1.818 40.375 38.460 0.162 0.000 1.259 266 Y HN 0.474 nan 8.280 nan 0.000 0.468 267 Q N 1.181 121.281 119.800 0.501 0.000 2.333 267 Q HA 0.612 4.933 4.340 -0.032 0.000 0.265 267 Q C -0.225 176.087 176.000 0.520 0.000 0.989 267 Q CA -0.385 55.708 55.803 0.483 0.000 0.842 267 Q CB 1.463 30.500 28.738 0.499 0.000 1.262 267 Q HN 0.884 nan 8.270 nan 0.000 0.451 268 G N 2.578 111.655 108.800 0.461 0.000 2.606 268 G HA2 0.487 4.428 3.960 -0.032 0.000 0.262 268 G HA3 0.487 4.428 3.960 -0.032 0.000 0.262 268 G C -0.868 174.215 174.900 0.306 0.000 1.394 268 G CA -0.851 44.542 45.100 0.488 0.000 1.044 268 G HN 0.607 nan 8.290 nan 0.000 0.553 269 L N 1.083 122.445 121.223 0.231 0.000 2.282 269 L HA 0.452 4.773 4.340 -0.032 0.000 0.287 269 L C 1.419 178.353 176.870 0.107 0.000 1.075 269 L CA 0.408 55.257 54.840 0.014 0.000 0.839 269 L CB 0.380 42.408 42.059 -0.051 0.000 1.219 269 L HN 1.031 nan 8.230 nan 0.000 0.434 270 G N 2.017 110.865 108.800 0.080 0.000 4.039 270 G HA2 -0.307 3.634 3.960 -0.032 0.000 0.220 270 G HA3 -0.307 3.634 3.960 -0.032 0.000 0.220 270 G C 0.038 174.989 174.900 0.085 0.000 1.391 270 G CA -0.171 44.973 45.100 0.072 0.000 0.920 270 G HN 0.532 nan 8.290 nan 0.000 0.599 271 W N 2.518 123.950 121.300 0.220 0.000 2.193 271 W HA 0.531 5.174 4.660 -0.028 0.000 0.338 271 W C 0.873 177.522 176.519 0.216 0.000 1.310 271 W CA -0.029 57.432 57.345 0.193 0.000 1.243 271 W CB 0.347 29.902 29.460 0.158 0.000 1.165 271 W HN 0.354 nan 8.180 nan 0.000 0.566 272 E N 3.325 123.839 120.200 0.524 0.000 2.244 272 E HA 0.531 4.862 4.350 -0.032 0.000 0.266 272 E C -0.041 176.871 176.600 0.520 0.000 0.914 272 E CA -1.097 55.578 56.400 0.458 0.000 0.794 272 E CB 1.672 31.573 29.700 0.335 0.000 1.210 272 E HN 0.263 nan 8.360 nan 0.000 0.414 273 M N 0.859 120.732 119.600 0.454 0.000 2.569 273 M HA 0.590 5.051 4.480 -0.032 0.000 0.279 273 M C -2.150 174.400 176.300 0.416 0.000 1.253 273 M CA -0.965 54.547 55.300 0.354 0.000 0.867 273 M CB 0.962 33.667 32.600 0.176 0.000 1.727 273 M HN 0.463 nan 8.290 nan 0.000 0.467 274 L N 0.698 122.127 121.223 0.343 0.000 2.376 274 L HA 0.544 4.864 4.340 -0.032 0.000 0.258 274 L C -0.450 176.594 176.870 0.290 0.000 1.013 274 L CA -0.363 54.682 54.840 0.342 0.000 0.822 274 L CB 1.944 44.117 42.059 0.190 0.000 1.388 274 L HN 0.634 nan 8.230 nan 0.000 0.413 275 D N 0.781 121.344 120.400 0.273 0.000 2.414 275 D HA -0.016 4.604 4.640 -0.032 0.000 0.242 275 D C -0.983 175.454 176.300 0.228 0.000 1.129 275 D CA 0.214 54.334 54.000 0.201 0.000 0.885 275 D CB 1.227 42.119 40.800 0.154 0.000 1.198 275 D HN 0.356 nan 8.370 nan 0.000 0.437 276 W N 4.549 125.903 121.300 0.089 0.000 2.469 276 W HA 0.262 4.908 4.660 -0.024 0.000 0.320 276 W C -2.301 174.261 176.519 0.073 0.000 1.086 276 W CA -1.861 55.548 57.345 0.106 0.000 1.211 276 W CB 1.132 30.672 29.460 0.134 0.000 1.298 276 W HN 0.226 nan 8.180 nan 0.000 0.525 277 P HA 0.087 nan 4.420 nan 0.000 0.271 277 P C -0.354 176.618 177.300 -0.546 0.000 1.218 277 P CA 0.057 62.417 63.100 -1.232 0.000 0.780 277 P CB 1.522 32.710 31.700 -0.853 0.000 0.901 278 V N -0.332 119.275 119.914 -0.512 0.000 2.837 278 V HA 0.451 4.552 4.120 -0.032 0.000 0.310 278 V C 0.273 176.156 176.094 -0.353 0.000 1.059 278 V CA -1.046 61.072 62.300 -0.305 0.000 1.004 278 V CB 1.337 32.969 31.823 -0.318 0.000 1.045 278 V HN 0.528 nan 8.190 nan 0.000 0.465 279 N N 4.511 123.024 118.700 -0.312 0.000 2.402 279 N HA 0.328 5.049 4.740 -0.032 0.000 0.252 279 N C -1.409 173.813 175.510 -0.480 0.000 1.118 279 N CA -2.055 50.788 53.050 -0.345 0.000 0.945 279 N CB 1.401 39.743 38.487 -0.240 0.000 1.147 279 N HN 0.578 nan 8.380 nan 0.000 0.495 280 P HA -0.120 nan 4.420 nan 0.000 0.220 280 P C 0.692 177.651 177.300 -0.569 0.000 1.148 280 P CA 0.926 63.439 63.100 -0.979 0.000 0.803 280 P CB 0.418 31.053 31.700 -1.775 0.000 0.782 281 D N 0.817 120.963 120.400 -0.423 0.000 2.182 281 D HA -0.163 4.458 4.640 -0.032 0.000 0.201 281 D C 1.904 178.078 176.300 -0.209 0.000 0.986 281 D CA 0.966 54.802 54.000 -0.272 0.000 0.847 281 D CB -0.665 40.009 40.800 -0.209 0.000 0.942 281 D HN 0.273 nan 8.370 nan 0.000 0.467 282 I N -1.437 119.005 120.570 -0.214 0.000 2.928 282 I HA 0.008 4.159 4.170 -0.032 0.000 0.266 282 I C 1.804 177.853 176.117 -0.113 0.000 1.234 282 I CA 0.534 61.747 61.300 -0.145 0.000 1.483 282 I CB -0.402 37.521 38.000 -0.129 0.000 1.097 282 I HN 0.128 nan 8.210 nan 0.000 0.455 283 I N -1.407 119.068 120.570 -0.158 0.000 3.526 283 I HA 0.181 4.332 4.170 -0.032 0.000 0.294 283 I C 2.185 178.274 176.117 -0.047 0.000 1.229 283 I CA 0.413 61.677 61.300 -0.060 0.000 1.408 283 I CB -0.269 37.672 38.000 -0.098 0.000 1.127 283 I HN 0.029 nan 8.210 nan 0.000 0.439 284 I N 1.591 122.083 120.570 -0.131 0.000 2.233 284 I HA -0.081 4.070 4.170 -0.032 0.000 0.243 284 I C 1.040 177.113 176.117 -0.073 0.000 1.093 284 I CA 1.072 62.310 61.300 -0.103 0.000 1.380 284 I CB -0.314 37.601 38.000 -0.141 0.000 1.067 284 I HN 0.336 nan 8.210 nan 0.000 0.413 290 K N 2.800 123.181 120.400 -0.033 0.000 2.374 290 K HA 0.347 4.647 4.320 -0.032 0.000 0.196 290 K C 1.254 177.835 176.600 -0.032 0.000 1.023 290 K CA 0.105 56.373 56.287 -0.032 0.000 1.103 290 K CB 0.750 33.229 32.500 -0.036 0.000 0.848 290 K HN 0.595 nan 8.250 nan 0.000 0.528 291 I N -0.182 120.369 120.570 -0.031 0.000 3.039 291 I HA -0.014 4.136 4.170 -0.032 0.000 0.270 291 I C 2.108 178.199 176.117 -0.044 0.000 1.150 291 I CA 0.374 61.654 61.300 -0.033 0.000 1.448 291 I CB -0.072 37.913 38.000 -0.024 0.000 1.197 291 I HN -0.076 nan 8.210 nan 0.000 0.450 292 A N 1.033 123.818 122.820 -0.058 0.000 1.917 292 A HA -0.120 4.181 4.320 -0.032 0.000 0.219 292 A C 1.948 179.443 177.584 -0.150 0.000 1.182 292 A CA 1.568 53.525 52.037 -0.134 0.000 0.633 292 A CB -0.592 18.303 19.000 -0.176 0.000 0.819 292 A HN 0.438 nan 8.150 nan 0.000 0.448 293 L N -1.540 119.638 121.223 -0.075 0.000 2.910 293 L HA 0.432 4.753 4.340 -0.032 0.000 0.252 293 L C 0.486 177.366 176.870 0.016 0.000 1.195 293 L CA -0.080 54.752 54.840 -0.013 0.000 1.003 293 L CB 0.094 42.151 42.059 -0.002 0.000 1.328 293 L HN 0.364 nan 8.230 nan 0.000 0.540 294 A N 0.357 123.175 122.820 -0.004 0.000 2.356 294 A HA 0.820 5.120 4.320 -0.032 0.000 0.323 294 A C -0.069 177.504 177.584 -0.018 0.000 1.119 294 A CA -0.423 51.615 52.037 0.001 0.000 0.790 294 A CB 1.196 20.188 19.000 -0.014 0.000 1.273 294 A HN 0.124 nan 8.150 nan 0.000 0.452 295 A N 2.174 124.982 122.820 -0.020 0.000 2.444 295 A HA 0.572 4.872 4.320 -0.032 0.000 0.273 295 A C 0.088 177.553 177.584 -0.199 0.000 1.136 295 A CA -0.092 51.868 52.037 -0.128 0.000 0.799 295 A CB -0.186 18.739 19.000 -0.124 0.000 1.081 295 A HN 0.613 nan 8.150 nan 0.000 0.509 296 R N 3.065 123.433 120.500 -0.219 0.000 2.686 296 R HA 0.517 4.838 4.340 -0.032 0.000 0.283 296 R C -3.131 173.031 176.300 -0.231 0.000 0.978 296 R CA -2.571 53.416 56.100 -0.188 0.000 0.897 296 R CB 1.600 31.834 30.300 -0.109 0.000 1.192 296 R HN 0.474 nan 8.270 nan 0.000 0.457 297 P HA 0.056 nan 4.420 nan 0.000 0.268 297 P C -0.202 177.041 177.300 -0.094 0.000 1.205 297 P CA -0.133 62.861 63.100 -0.176 0.000 0.771 297 P CB 0.731 32.357 31.700 -0.123 0.000 0.858 298 V N 0.101 119.978 119.914 -0.063 0.000 2.715 298 V HA 0.576 4.676 4.120 -0.032 0.000 0.310 298 V C -0.114 176.119 176.094 0.232 0.000 1.054 298 V CA -1.192 61.155 62.300 0.078 0.000 0.928 298 V CB 2.077 33.922 31.823 0.037 0.000 1.007 298 V HN 0.446 nan 8.190 nan 0.000 0.437 299 K N 4.221 124.793 120.400 0.287 0.000 2.213 299 K HA 0.565 4.866 4.320 -0.032 0.000 0.270 299 K C -2.649 174.168 176.600 0.362 0.000 1.002 299 K CA -2.066 54.386 56.287 0.275 0.000 0.868 299 K CB 1.986 34.574 32.500 0.147 0.000 1.093 299 K HN 0.633 nan 8.250 nan 0.000 0.454 300 P HA 0.167 nan 4.420 nan 0.000 0.278 300 P C -0.699 176.502 177.300 -0.165 0.000 1.238 300 P CA -0.134 62.805 63.100 -0.267 0.000 0.794 300 P CB 0.854 32.388 31.700 -0.277 0.000 0.955 301 I N 2.394 122.803 120.570 -0.269 0.000 2.354 301 I HA 0.311 4.462 4.170 -0.032 0.000 0.286 301 I C 0.215 176.213 176.117 -0.197 0.000 1.007 301 I CA -0.255 60.951 61.300 -0.157 0.000 1.167 301 I CB 1.564 39.502 38.000 -0.103 0.000 1.320 301 I HN 0.313 nan 8.210 nan 0.000 0.458 302 T N 3.500 117.976 114.554 -0.130 0.000 2.937 302 T HA 0.586 4.917 4.350 -0.032 0.000 0.297 302 T C -1.909 172.746 174.700 -0.075 0.000 0.991 302 T CA -1.372 60.663 62.100 -0.110 0.000 0.990 302 T CB 1.382 70.198 68.868 -0.085 0.000 0.991 302 T HN 0.352 nan 8.240 nan 0.000 0.440 303 P HA 0.368 nan 4.420 nan 0.000 0.272 303 P C -2.705 174.498 177.300 -0.162 0.000 1.240 303 P CA -1.311 61.730 63.100 -0.098 0.000 0.791 303 P CB -0.318 31.337 31.700 -0.076 0.000 0.978 304 P HA 0.016 nan 4.420 nan 0.000 0.269 304 P C -0.314 176.795 177.300 -0.318 0.000 1.209 304 P CA 0.154 63.000 63.100 -0.423 0.000 0.776 304 P CB 0.037 31.213 31.700 -0.874 0.000 0.876 305 T N 4.939 119.316 114.554 -0.294 0.000 2.799 305 T HA 0.217 4.547 4.350 -0.032 0.000 0.296 305 T C -2.069 172.498 174.700 -0.222 0.000 0.947 305 T CA -0.839 61.128 62.100 -0.222 0.000 1.141 305 T CB -0.501 68.231 68.868 -0.227 0.000 0.891 305 T HN 0.328 nan 8.240 nan 0.000 0.533 306 P HA 0.193 nan 4.420 nan 0.000 0.268 306 P C -0.411 176.813 177.300 -0.125 0.000 1.208 306 P CA -0.422 62.601 63.100 -0.129 0.000 0.777 306 P CB 0.346 31.991 31.700 -0.092 0.000 0.875 307 A N 2.587 125.346 122.820 -0.102 0.000 2.567 307 A HA 0.094 4.395 4.320 -0.032 0.000 0.240 307 A C 0.163 177.687 177.584 -0.099 0.000 1.053 307 A CA 0.115 52.091 52.037 -0.103 0.000 0.755 307 A CB -0.593 18.358 19.000 -0.083 0.000 0.978 307 A HN 0.384 nan 8.150 nan 0.000 0.507 308 V N 5.590 125.437 119.914 -0.111 0.000 2.530 308 V HA 0.090 4.191 4.120 -0.032 0.000 0.282 308 V C 1.702 177.761 176.094 -0.058 0.000 1.048 308 V CA -0.225 62.025 62.300 -0.083 0.000 0.997 308 V CB 0.905 32.671 31.823 -0.095 0.000 0.987 308 V HN 1.061 nan 8.190 nan 0.000 0.477 309 R N 3.450 123.925 120.500 -0.041 0.000 2.083 309 R HA -0.103 4.218 4.340 -0.032 0.000 0.237 309 R C 1.278 177.566 176.300 -0.019 0.000 1.137 309 R CA 1.594 57.672 56.100 -0.037 0.000 0.951 309 R CB -0.161 30.120 30.300 -0.031 0.000 0.851 309 R HN 0.773 nan 8.270 nan 0.000 0.434 310 A N 1.630 124.469 122.820 0.032 0.000 3.037 310 A HA 0.249 4.550 4.320 -0.032 0.000 0.272 310 A C -0.554 177.131 177.584 0.169 0.000 1.723 310 A CA 0.051 52.164 52.037 0.126 0.000 1.413 310 A CB 0.099 19.211 19.000 0.187 0.000 1.112 310 A HN 0.066 nan 8.150 nan 0.000 0.606 311 S N 0.714 116.471 115.700 0.094 0.000 2.568 311 S HA 0.548 4.999 4.470 -0.032 0.000 0.293 311 S C -0.903 173.773 174.600 0.126 0.000 1.089 311 S CA -0.582 57.686 58.200 0.113 0.000 0.945 311 S CB 1.232 64.415 63.200 -0.028 0.000 1.077 311 S HN 0.705 nan 8.310 nan 0.000 0.485 312 W N 3.759 125.072 121.300 0.022 0.000 2.308 312 W HA 0.567 5.209 4.660 -0.030 0.000 0.311 312 W C -1.877 174.498 176.519 -0.240 0.000 1.088 312 W CA -0.534 56.764 57.345 -0.079 0.000 1.309 312 W CB 0.601 30.125 29.460 0.106 0.000 1.229 312 W HN 0.331 nan 8.180 nan 0.000 0.427 313 V N 7.489 126.970 119.914 -0.721 0.000 2.459 313 V HA 0.438 4.539 4.120 -0.032 0.000 0.295 313 V C -0.126 175.559 176.094 -0.681 0.000 1.029 313 V CA -0.396 61.454 62.300 -0.751 0.000 0.874 313 V CB 1.397 32.309 31.823 -1.518 0.000 0.985 313 V HN 0.671 nan 8.190 nan 0.000 0.438 314 H N 2.385 121.355 119.070 -0.166 0.000 2.981 314 H HA 0.912 5.449 4.556 -0.032 0.000 0.327 314 H C -1.283 174.256 175.328 0.352 0.000 1.342 314 H CA -1.269 54.785 56.048 0.010 0.000 1.123 314 H CB 2.258 32.011 29.762 -0.015 0.000 1.851 314 H HN 0.442 nan 8.280 nan 0.000 0.531 315 K N 0.877 121.332 120.400 0.091 0.000 2.570 315 K HA 0.321 4.622 4.320 -0.032 0.000 0.256 315 K C -1.616 175.012 176.600 0.046 0.000 0.939 315 K CA -0.314 55.974 56.287 0.003 0.000 0.833 315 K CB 2.658 35.153 32.500 -0.008 0.000 1.318 315 K HN 0.822 nan 8.250 nan 0.000 0.433 316 T N 1.172 115.810 114.554 0.139 0.000 2.945 316 T HA 0.892 5.223 4.350 -0.032 0.000 0.286 316 T C -0.555 174.254 174.700 0.180 0.000 1.025 316 T CA -0.150 62.124 62.100 0.289 0.000 1.039 316 T CB 1.009 70.069 68.868 0.320 0.000 1.068 316 T HN 0.686 nan 8.240 nan 0.000 0.497 317 G N 0.542 109.455 108.800 0.188 0.000 2.718 317 G HA2 0.757 4.697 3.960 -0.032 0.000 0.295 317 G HA3 0.757 4.697 3.960 -0.032 0.000 0.295 317 G C -1.640 173.347 174.900 0.146 0.000 1.421 317 G CA -0.267 44.934 45.100 0.169 0.000 0.902 317 G HN 1.005 nan 8.290 nan 0.000 0.501 318 A N 0.214 123.113 122.820 0.132 0.000 2.574 318 A HA 0.957 5.258 4.320 -0.032 0.000 0.297 318 A C -0.035 177.617 177.584 0.113 0.000 1.062 318 A CA 0.103 52.216 52.037 0.126 0.000 0.686 318 A CB 1.657 20.700 19.000 0.071 0.000 1.285 318 A HN 1.846 nan 8.150 nan 0.000 0.403 319 T N -1.729 112.933 114.554 0.180 0.000 2.807 319 T HA 0.636 4.967 4.350 -0.032 0.000 0.277 319 T C 1.387 176.186 174.700 0.164 0.000 1.006 319 T CA 0.159 62.343 62.100 0.141 0.000 1.006 319 T CB 1.008 70.006 68.868 0.217 0.000 1.274 319 T HN 1.588 nan 8.240 nan 0.000 0.569 320 G N -0.105 108.776 108.800 0.135 0.000 2.505 320 G HA2 0.049 3.990 3.960 -0.032 0.000 0.220 320 G HA3 0.049 3.990 3.960 -0.032 0.000 0.220 320 G C 1.193 176.178 174.900 0.142 0.000 1.145 320 G CA 0.793 45.963 45.100 0.117 0.000 0.761 320 G HN 1.199 nan 8.290 nan 0.000 0.571 321 G N -1.558 107.375 108.800 0.222 0.000 3.192 321 G HA2 0.484 4.425 3.960 -0.032 0.000 0.239 321 G HA3 0.484 4.425 3.960 -0.032 0.000 0.239 321 G C -0.327 174.539 174.900 -0.056 0.000 1.084 321 G CA -0.468 44.673 45.100 0.068 0.000 0.784 321 G HN 0.220 nan 8.290 nan 0.000 0.540 322 F N -0.609 119.463 119.950 0.203 0.000 2.613 322 F HA 0.707 5.214 4.527 -0.032 0.000 0.314 322 F C 0.325 176.247 175.800 0.204 0.000 1.075 322 F CA -1.009 57.148 58.000 0.261 0.000 0.945 322 F CB 2.394 41.571 39.000 0.295 0.000 1.310 322 F HN 0.030 nan 8.300 nan 0.000 0.467 323 G N 0.501 109.558 108.800 0.428 0.000 2.662 323 G HA2 0.628 4.568 3.960 -0.032 0.000 0.302 323 G HA3 0.628 4.568 3.960 -0.032 0.000 0.302 323 G C -1.730 173.320 174.900 0.250 0.000 1.389 323 G CA -0.686 44.538 45.100 0.206 0.000 0.998 323 G HN 0.583 nan 8.290 nan 0.000 0.502 324 S N -0.168 115.654 115.700 0.203 0.000 2.595 324 S HA 0.776 5.227 4.470 -0.032 0.000 0.281 324 S C -1.834 172.955 174.600 0.316 0.000 1.117 324 S CA -0.651 57.696 58.200 0.245 0.000 0.873 324 S CB 2.089 65.427 63.200 0.230 0.000 1.108 324 S HN 0.740 nan 8.310 nan 0.000 0.477 325 Y N 1.048 121.453 120.300 0.175 0.000 2.480 325 Y HA 0.546 5.077 4.550 -0.031 0.000 0.329 325 Y C -1.600 174.447 175.900 0.245 0.000 1.127 325 Y CA -0.898 57.323 58.100 0.202 0.000 1.037 325 Y CB 1.229 39.811 38.460 0.203 0.000 1.320 325 Y HN 0.678 nan 8.280 nan 0.000 0.446 326 V N 1.902 121.636 119.914 -0.300 0.000 2.709 326 V HA 1.070 5.171 4.120 -0.032 0.000 0.308 326 V C -1.029 174.846 176.094 -0.364 0.000 1.062 326 V CA -0.388 61.850 62.300 -0.103 0.000 0.901 326 V CB 1.098 33.090 31.823 0.283 0.000 1.003 326 V HN 1.328 nan 8.190 nan 0.000 0.425 327 A N 4.534 127.185 122.820 -0.282 0.000 2.520 327 A HA 1.042 5.343 4.320 -0.032 0.000 0.298 327 A C -1.141 176.188 177.584 -0.425 0.000 1.051 327 A CA -0.571 51.134 52.037 -0.554 0.000 0.690 327 A CB 1.865 20.350 19.000 -0.859 0.000 1.281 327 A HN 2.136 nan 8.150 nan 0.000 0.402 328 F N -0.685 118.847 119.950 -0.698 0.000 2.668 328 F HA 0.842 5.351 4.527 -0.031 0.000 0.309 328 F C -1.382 174.100 175.800 -0.530 0.000 1.117 328 F CA -1.253 56.419 58.000 -0.547 0.000 0.951 328 F CB 1.334 40.064 39.000 -0.449 0.000 1.323 328 F HN 0.311 nan 8.300 nan 0.000 0.451 329 I N 2.718 123.132 120.570 -0.260 0.000 2.466 329 I HA 0.318 4.469 4.170 -0.032 0.000 0.279 329 I C -2.144 173.878 176.117 -0.158 0.000 1.033 329 I CA -1.866 59.249 61.300 -0.309 0.000 1.123 329 I CB 1.909 39.601 38.000 -0.514 0.000 1.237 329 I HN 0.391 nan 8.210 nan 0.000 0.460 330 P HA -0.223 nan 4.420 nan 0.000 0.216 330 P C 1.317 178.559 177.300 -0.096 0.000 1.153 330 P CA 1.368 64.439 63.100 -0.049 0.000 0.858 330 P CB 0.156 31.837 31.700 -0.032 0.000 0.789 331 E N 0.467 120.604 120.200 -0.104 0.000 2.204 331 E HA -0.186 4.145 4.350 -0.032 0.000 0.195 331 E C 1.341 177.873 176.600 -0.114 0.000 0.990 331 E CA 1.212 57.558 56.400 -0.089 0.000 0.821 331 E CB -0.620 29.048 29.700 -0.053 0.000 0.750 331 E HN 0.233 nan 8.360 nan 0.000 0.477 332 K N -0.057 120.246 120.400 -0.163 0.000 2.374 332 K HA 0.052 4.352 4.320 -0.032 0.000 0.196 332 K C -0.309 176.186 176.600 -0.175 0.000 1.023 332 K CA 0.226 56.407 56.287 -0.176 0.000 1.103 332 K CB 0.593 32.951 32.500 -0.236 0.000 0.848 332 K HN -0.095 nan 8.250 nan 0.000 0.528 333 E N 0.474 120.581 120.200 -0.155 0.000 2.476 333 E HA -0.202 4.129 4.350 -0.032 0.000 0.251 333 E C -1.051 175.464 176.600 -0.142 0.000 1.130 333 E CA 0.549 56.858 56.400 -0.151 0.000 0.736 333 E CB -1.459 28.146 29.700 -0.158 0.000 1.298 333 E HN 0.140 nan 8.360 nan 0.000 0.400 334 L N -0.994 120.151 121.223 -0.130 0.000 2.386 334 L HA 0.838 5.159 4.340 -0.032 0.000 0.271 334 L C 0.387 177.211 176.870 -0.076 0.000 0.993 334 L CA 0.288 55.075 54.840 -0.089 0.000 0.819 334 L CB 2.059 44.045 42.059 -0.121 0.000 1.294 334 L HN 0.136 nan 8.230 nan 0.000 0.414 335 G N 4.038 112.822 108.800 -0.026 0.000 2.623 335 G HA2 0.608 4.549 3.960 -0.032 0.000 0.290 335 G HA3 0.608 4.549 3.960 -0.032 0.000 0.290 335 G C -2.225 172.694 174.900 0.032 0.000 1.437 335 G CA -0.464 44.624 45.100 -0.019 0.000 0.798 335 G HN 0.762 nan 8.290 nan 0.000 0.488 336 I N -0.047 120.549 120.570 0.044 0.000 2.722 336 I HA 0.677 4.828 4.170 -0.032 0.000 0.295 336 I C -1.259 174.946 176.117 0.146 0.000 1.161 336 I CA -1.015 60.355 61.300 0.118 0.000 1.032 336 I CB 2.360 40.452 38.000 0.153 0.000 1.244 336 I HN 0.369 nan 8.210 nan 0.000 0.421 337 V N 7.267 127.299 119.914 0.196 0.000 2.588 337 V HA 0.521 4.622 4.120 -0.032 0.000 0.304 337 V C -0.484 175.755 176.094 0.242 0.000 1.042 337 V CA -0.464 61.968 62.300 0.221 0.000 0.877 337 V CB 1.844 33.805 31.823 0.230 0.000 0.996 337 V HN 0.641 nan 8.190 nan 0.000 0.425 338 M N 6.114 125.868 119.600 0.256 0.000 2.134 338 M HA 0.613 5.074 4.480 -0.032 0.000 0.310 338 M C -1.327 175.076 176.300 0.172 0.000 0.966 338 M CA -0.156 55.288 55.300 0.239 0.000 0.922 338 M CB 1.794 34.578 32.600 0.306 0.000 1.537 338 M HN 0.393 nan 8.290 nan 0.000 0.424 339 L N 2.794 124.022 121.223 0.009 0.000 2.362 339 L HA 1.003 5.324 4.340 -0.032 0.000 0.275 339 L C -0.450 176.279 176.870 -0.235 0.000 0.998 339 L CA -0.739 53.974 54.840 -0.211 0.000 0.820 339 L CB 1.926 43.559 42.059 -0.710 0.000 1.270 339 L HN 0.792 nan 8.230 nan 0.000 0.415 340 A N 1.736 124.652 122.820 0.162 0.000 2.475 340 A HA 0.594 4.894 4.320 -0.032 0.000 0.301 340 A C -0.582 177.368 177.584 0.608 0.000 1.059 340 A CA -0.737 51.536 52.037 0.393 0.000 0.710 340 A CB 1.382 20.634 19.000 0.420 0.000 1.288 340 A HN 0.757 nan 8.150 nan 0.000 0.408 341 N N 1.086 120.086 118.700 0.500 0.000 2.558 341 N HA 0.187 4.908 4.740 -0.032 0.000 0.281 341 N C -0.487 175.029 175.510 0.010 0.000 1.219 341 N CA -0.114 52.943 53.050 0.011 0.000 0.942 341 N CB 0.293 38.749 38.487 -0.052 0.000 1.241 341 N HN 0.594 nan 8.380 nan 0.000 0.511 342 K N 0.188 120.690 120.400 0.170 0.000 2.525 342 K HA 0.218 4.519 4.320 -0.032 0.000 0.254 342 K C -1.597 175.188 176.600 0.308 0.000 0.934 342 K CA -0.604 55.800 56.287 0.195 0.000 0.802 342 K CB 1.862 34.477 32.500 0.192 0.000 1.295 342 K HN 0.190 nan 8.250 nan 0.000 0.433 343 N N 3.844 122.677 118.700 0.221 0.000 2.401 343 N HA 0.118 4.839 4.740 -0.032 0.000 0.255 343 N C -1.235 174.390 175.510 0.192 0.000 1.110 343 N CA -0.374 52.779 53.050 0.171 0.000 0.949 343 N CB 0.339 38.900 38.487 0.123 0.000 1.110 343 N HN 0.402 nan 8.380 nan 0.000 0.490 344 Y N 1.845 122.190 120.300 0.076 0.000 2.598 344 Y HA 0.709 5.239 4.550 -0.033 0.000 0.340 344 Y C -2.734 173.190 175.900 0.041 0.000 1.038 344 Y CA -3.101 55.028 58.100 0.048 0.000 1.100 344 Y CB -0.123 38.358 38.460 0.035 0.000 1.281 344 Y HN 0.370 nan 8.280 nan 0.000 0.488 345 P HA 0.014 nan 4.420 nan 0.000 0.264 345 P C 0.456 177.703 177.300 -0.089 0.000 1.193 345 P CA 0.184 63.282 63.100 -0.002 0.000 0.763 345 P CB 0.652 32.382 31.700 0.050 0.000 0.810 346 N N 4.332 122.964 118.700 -0.113 0.000 2.094 346 N HA -0.148 4.573 4.740 -0.032 0.000 0.191 346 N C -0.977 174.478 175.510 -0.092 0.000 1.023 346 N CA 1.522 54.495 53.050 -0.129 0.000 0.857 346 N CB -0.807 37.630 38.487 -0.082 0.000 1.013 346 N HN 0.320 nan 8.380 nan 0.000 0.426 347 P HA -0.069 nan 4.420 nan 0.000 0.218 347 P C 0.919 178.213 177.300 -0.010 0.000 1.148 347 P CA 1.322 64.401 63.100 -0.036 0.000 0.822 347 P CB -0.142 31.543 31.700 -0.025 0.000 0.784 348 A N -0.600 122.243 122.820 0.038 0.000 1.930 348 A HA -0.171 4.130 4.320 -0.032 0.000 0.217 348 A C 2.382 180.045 177.584 0.131 0.000 1.175 348 A CA 1.284 53.382 52.037 0.101 0.000 0.627 348 A CB -0.986 18.122 19.000 0.181 0.000 0.815 348 A HN 0.009 nan 8.150 nan 0.000 0.443 349 R N -0.528 120.036 120.500 0.106 0.000 2.062 349 R HA -0.081 4.239 4.340 -0.032 0.000 0.231 349 R C 2.020 178.244 176.300 -0.126 0.000 1.136 349 R CA 1.731 57.864 56.100 0.055 0.000 0.948 349 R CB -0.359 29.835 30.300 -0.176 0.000 0.845 349 R HN 0.334 nan 8.270 nan 0.000 0.430 350 V N 0.837 120.595 119.914 -0.260 0.000 2.427 350 V HA -0.201 3.900 4.120 -0.032 0.000 0.248 350 V C 2.398 178.517 176.094 0.041 0.000 1.051 350 V CA 1.832 63.969 62.300 -0.272 0.000 1.048 350 V CB -0.688 31.029 31.823 -0.176 0.000 0.666 350 V HN 0.485 nan 8.190 nan 0.000 0.456 351 A N 0.162 123.008 122.820 0.044 0.000 1.902 351 A HA -0.128 4.173 4.320 -0.032 0.000 0.217 351 A C 2.429 180.131 177.584 0.196 0.000 1.181 351 A CA 2.153 54.258 52.037 0.114 0.000 0.623 351 A CB -0.739 18.294 19.000 0.056 0.000 0.818 351 A HN 0.565 nan 8.150 nan 0.000 0.443 352 A N -0.189 122.718 122.820 0.144 0.000 1.873 352 A HA 0.193 4.494 4.320 -0.032 0.000 0.215 352 A C 2.523 180.232 177.584 0.208 0.000 1.186 352 A CA 2.034 54.155 52.037 0.139 0.000 0.616 352 A CB -1.054 17.998 19.000 0.087 0.000 0.823 352 A HN 1.057 nan 8.150 nan 0.000 0.442 353 A N -1.618 121.371 122.820 0.282 0.000 1.902 353 A HA -0.182 4.118 4.320 -0.032 0.000 0.217 353 A C 2.010 179.904 177.584 0.517 0.000 1.181 353 A CA 1.604 53.897 52.037 0.426 0.000 0.623 353 A CB -0.905 18.490 19.000 0.659 0.000 0.818 353 A HN 0.845 nan 8.150 nan 0.000 0.443 354 W N 0.377 121.899 121.300 0.370 0.000 2.381 354 W HA -0.186 4.457 4.660 -0.028 0.000 0.301 354 W C 2.429 179.084 176.519 0.226 0.000 1.205 354 W CA 1.954 59.488 57.345 0.315 0.000 1.285 354 W CB -0.305 29.180 29.460 0.042 0.000 1.133 354 W HN 0.502 nan 8.180 nan 0.000 0.521 355 Q N 0.265 120.236 119.800 0.286 0.000 2.112 355 Q HA -0.261 4.060 4.340 -0.032 0.000 0.206 355 Q C 2.087 178.058 176.000 -0.048 0.000 0.987 355 Q CA 2.866 58.719 55.803 0.084 0.000 0.858 355 Q CB -0.500 28.330 28.738 0.154 0.000 0.905 355 Q HN 0.440 nan 8.270 nan 0.000 0.420 356 I N 0.156 120.744 120.570 0.030 0.000 2.163 356 I HA -0.298 3.852 4.170 -0.032 0.000 0.240 356 I C 2.196 178.303 176.117 -0.018 0.000 1.081 356 I CA 0.990 62.295 61.300 0.008 0.000 1.353 356 I CB -0.237 37.791 38.000 0.045 0.000 1.054 356 I HN 0.271 nan 8.210 nan 0.000 0.407 357 L N 0.260 121.496 121.223 0.023 0.000 2.093 357 L HA -0.205 4.116 4.340 -0.032 0.000 0.208 357 L C 2.407 179.222 176.870 -0.091 0.000 1.085 357 L CA 1.325 56.169 54.840 0.006 0.000 0.755 357 L CB -0.903 41.221 42.059 0.108 0.000 0.904 357 L HN 0.433 nan 8.230 nan 0.000 0.435 358 N N 0.667 119.185 118.700 -0.304 0.000 2.205 358 N HA -0.193 4.527 4.740 -0.032 0.000 0.186 358 N C 1.818 177.217 175.510 -0.185 0.000 1.015 358 N CA 1.331 54.147 53.050 -0.391 0.000 0.862 358 N CB 0.197 37.933 38.487 -1.251 0.000 0.986 358 N HN 0.326 nan 8.380 nan 0.000 0.429 359 A N 0.958 123.685 122.820 -0.156 0.000 1.930 359 A HA -0.008 4.293 4.320 -0.032 0.000 0.217 359 A C 2.124 179.694 177.584 -0.024 0.000 1.175 359 A CA 0.753 52.746 52.037 -0.074 0.000 0.627 359 A CB -0.318 18.642 19.000 -0.067 0.000 0.815 359 A HN 0.323 nan 8.150 nan 0.000 0.443 360 L N -0.310 120.910 121.223 -0.005 0.000 2.529 360 L HA 0.040 4.360 4.340 -0.032 0.000 0.223 360 L C 1.686 178.636 176.870 0.133 0.000 1.113 360 L CA -0.168 54.718 54.840 0.077 0.000 0.861 360 L CB -0.222 41.892 42.059 0.091 0.000 1.012 360 L HN 0.574 nan 8.230 nan 0.000 0.461 361 Q N 0.000 119.834 119.800 0.056 0.000 2.315 361 Q HA 0.000 4.321 4.340 -0.032 0.000 0.214 361 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 361 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481