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 1mxo_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.494 177.584 -0.151 0.000 1.274 4 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 4 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 5 P HA 0.182 nan 4.420 nan 0.000 0.264 5 P C 0.774 177.972 177.300 -0.169 0.000 1.183 5 P CA 0.066 63.020 63.100 -0.242 0.000 0.763 5 P CB 0.598 32.068 31.700 -0.384 0.000 0.807 6 Q N 2.013 121.755 119.800 -0.097 0.000 2.181 6 Q HA -0.287 4.041 4.340 -0.021 0.000 0.205 6 Q C 1.917 177.877 176.000 -0.066 0.000 0.980 6 Q CA 1.496 57.269 55.803 -0.051 0.000 0.862 6 Q CB -0.039 28.680 28.738 -0.032 0.000 0.905 6 Q HN 0.523 nan 8.270 nan 0.000 0.429 7 Q N 0.076 119.805 119.800 -0.118 0.000 2.096 7 Q HA -0.192 4.135 4.340 -0.021 0.000 0.204 7 Q C 1.980 177.893 176.000 -0.146 0.000 0.982 7 Q CA 1.647 57.375 55.803 -0.125 0.000 0.850 7 Q CB -0.088 28.554 28.738 -0.160 0.000 0.901 7 Q HN 0.534 nan 8.270 nan 0.000 0.422 8 I N 1.065 121.502 120.570 -0.222 0.000 2.202 8 I HA -0.285 3.873 4.170 -0.021 0.000 0.242 8 I C 2.571 178.638 176.117 -0.084 0.000 1.091 8 I CA 1.043 62.224 61.300 -0.200 0.000 1.368 8 I CB -0.675 37.137 38.000 -0.312 0.000 1.058 8 I HN 0.382 nan 8.210 nan 0.000 0.410 9 N N 1.349 120.077 118.700 0.046 0.000 2.036 9 N HA -0.250 4.478 4.740 -0.021 0.000 0.195 9 N C 1.420 177.018 175.510 0.147 0.000 1.037 9 N CA 2.301 55.483 53.050 0.220 0.000 0.855 9 N CB -0.180 38.461 38.487 0.257 0.000 1.033 9 N HN 0.261 nan 8.380 nan 0.000 0.423 10 D N 0.775 121.215 120.400 0.067 0.000 2.084 10 D HA -0.137 4.490 4.640 -0.021 0.000 0.194 10 D C 1.992 178.305 176.300 0.022 0.000 0.990 10 D CA 0.632 54.666 54.000 0.057 0.000 0.826 10 D CB -0.540 40.271 40.800 0.018 0.000 0.971 10 D HN 0.335 nan 8.370 nan 0.000 0.453 11 I N 0.638 121.187 120.570 -0.035 0.000 2.226 11 I HA -0.223 3.935 4.170 -0.021 0.000 0.245 11 I C 2.176 178.242 176.117 -0.085 0.000 1.100 11 I CA 0.952 62.221 61.300 -0.051 0.000 1.374 11 I CB -0.231 37.729 38.000 -0.067 0.000 1.057 11 I HN -0.177 nan 8.210 nan 0.000 0.413 12 V N 0.850 120.651 119.914 -0.189 0.000 2.255 12 V HA -0.348 3.759 4.120 -0.021 0.000 0.247 12 V C 2.601 178.566 176.094 -0.215 0.000 1.051 12 V CA 2.341 64.441 62.300 -0.333 0.000 1.018 12 V CB -1.094 30.193 31.823 -0.893 0.000 0.641 12 V HN 0.489 nan 8.190 nan 0.000 0.445 13 H N 0.221 119.268 119.070 -0.040 0.000 2.353 13 H HA -0.055 4.488 4.556 -0.021 0.000 0.300 13 H C 2.554 177.913 175.328 0.051 0.000 1.090 13 H CA 1.583 57.707 56.048 0.127 0.000 1.327 13 H CB -0.094 29.764 29.762 0.159 0.000 1.383 13 H HN 0.383 nan 8.280 nan 0.000 0.508 14 R N -0.175 120.399 120.500 0.123 0.000 2.152 14 R HA -0.067 4.260 4.340 -0.021 0.000 0.232 14 R C 1.977 178.286 176.300 0.015 0.000 1.117 14 R CA 1.424 57.562 56.100 0.062 0.000 0.981 14 R CB -0.027 30.297 30.300 0.041 0.000 0.870 14 R HN 0.254 nan 8.270 nan 0.000 0.451 15 T N 0.807 115.351 114.554 -0.018 0.000 2.953 15 T HA 0.086 4.424 4.350 -0.021 0.000 0.247 15 T C 1.840 176.479 174.700 -0.100 0.000 1.029 15 T CA 0.384 62.460 62.100 -0.039 0.000 1.144 15 T CB 0.151 69.001 68.868 -0.030 0.000 0.870 15 T HN -0.004 nan 8.240 nan 0.000 0.446 16 I N 1.894 122.351 120.570 -0.187 0.000 2.353 16 I HA -0.075 4.083 4.170 -0.021 0.000 0.248 16 I C 2.581 178.428 176.117 -0.450 0.000 1.119 16 I CA 1.269 62.327 61.300 -0.404 0.000 1.417 16 I CB -1.759 35.789 38.000 -0.754 0.000 1.078 16 I HN 0.232 nan 8.210 nan 0.000 0.421 17 T N 2.197 116.593 114.554 -0.264 0.000 2.652 17 T HA -0.099 4.238 4.350 -0.021 0.000 0.267 17 T C -0.238 174.381 174.700 -0.135 0.000 1.039 17 T CA 1.867 63.868 62.100 -0.165 0.000 1.153 17 T CB -1.110 67.792 68.868 0.056 0.000 0.863 17 T HN 0.218 nan 8.240 nan 0.000 0.428 18 P HA 0.011 nan 4.420 nan 0.000 0.217 18 P C 1.584 178.826 177.300 -0.097 0.000 1.150 18 P CA 0.461 63.522 63.100 -0.065 0.000 0.832 18 P CB -0.125 31.555 31.700 -0.034 0.000 0.787 19 L N -0.452 120.689 121.223 -0.137 0.000 2.012 19 L HA -0.160 4.167 4.340 -0.021 0.000 0.210 19 L C 2.134 178.868 176.870 -0.227 0.000 1.073 19 L CA 1.885 56.629 54.840 -0.161 0.000 0.748 19 L CB -1.211 40.740 42.059 -0.181 0.000 0.891 19 L HN -0.123 nan 8.230 nan 0.000 0.431 20 I N -0.670 119.733 120.570 -0.279 0.000 2.286 20 I HA -0.289 3.869 4.170 -0.021 0.000 0.248 20 I C 2.404 178.427 176.117 -0.156 0.000 1.115 20 I CA 1.438 62.582 61.300 -0.260 0.000 1.392 20 I CB -0.288 37.537 38.000 -0.291 0.000 1.065 20 I HN 0.387 nan 8.210 nan 0.000 0.418 21 E N 0.352 120.482 120.200 -0.116 0.000 2.047 21 E HA -0.247 4.091 4.350 -0.021 0.000 0.191 21 E C 2.252 178.816 176.600 -0.059 0.000 0.987 21 E CA 1.098 57.460 56.400 -0.065 0.000 0.799 21 E CB -0.023 29.652 29.700 -0.041 0.000 0.752 21 E HN 0.474 nan 8.360 nan 0.000 0.449 22 Q N 0.066 119.828 119.800 -0.063 0.000 2.084 22 Q HA -0.159 4.169 4.340 -0.021 0.000 0.202 22 Q C 1.942 177.916 176.000 -0.043 0.000 0.978 22 Q CA 1.118 56.896 55.803 -0.042 0.000 0.844 22 Q CB 0.154 28.873 28.738 -0.032 0.000 0.898 22 Q HN 0.166 nan 8.270 nan 0.000 0.426 23 Q N 0.079 119.828 119.800 -0.084 0.000 2.392 23 Q HA 0.071 4.398 4.340 -0.021 0.000 0.203 23 Q C -0.263 175.692 176.000 -0.075 0.000 0.917 23 Q CA 0.218 55.973 55.803 -0.080 0.000 0.939 23 Q CB 0.591 29.213 28.738 -0.192 0.000 1.063 23 Q HN 0.276 nan 8.270 nan 0.000 0.516 24 K N 0.863 121.215 120.400 -0.080 0.000 3.150 24 K HA -0.170 4.138 4.320 -0.021 0.000 0.267 24 K C -0.595 175.965 176.600 -0.068 0.000 1.028 24 K CA 0.193 56.444 56.287 -0.060 0.000 0.753 24 K CB -1.837 30.642 32.500 -0.035 0.000 1.288 24 K HN 0.263 nan 8.250 nan 0.000 0.473 25 I N 0.750 121.254 120.570 -0.110 0.000 2.452 25 I HA 0.014 4.172 4.170 -0.021 0.000 0.287 25 I C -0.975 175.129 176.117 -0.022 0.000 1.079 25 I CA -2.095 59.151 61.300 -0.091 0.000 1.387 25 I CB 0.849 38.725 38.000 -0.208 0.000 1.404 25 I HN 0.012 nan 8.210 nan 0.000 0.522 26 P HA -0.042 nan 4.420 nan 0.000 0.215 26 P C 0.384 177.775 177.300 0.152 0.000 1.157 26 P CA 0.578 63.680 63.100 0.004 0.000 0.863 26 P CB 0.267 31.865 31.700 -0.171 0.000 0.787 27 G N -1.717 107.213 108.800 0.217 0.000 2.690 27 G HA2 0.693 4.641 3.960 -0.021 0.000 0.293 27 G HA3 0.693 4.641 3.960 -0.021 0.000 0.293 27 G C -1.902 173.237 174.900 0.399 0.000 1.399 27 G CA -0.385 44.907 45.100 0.319 0.000 0.890 27 G HN 0.066 nan 8.290 nan 0.000 0.485 28 M N 0.657 120.532 119.600 0.458 0.000 2.534 28 M HA 0.715 5.182 4.480 -0.021 0.000 0.280 28 M C -1.646 174.966 176.300 0.519 0.000 1.217 28 M CA -0.595 54.940 55.300 0.391 0.000 0.893 28 M CB 2.245 34.949 32.600 0.173 0.000 1.730 28 M HN 1.158 nan 8.290 nan 0.000 0.483 29 A N 2.829 125.820 122.820 0.284 0.000 2.414 29 A HA 0.890 5.197 4.320 -0.021 0.000 0.306 29 A C -1.809 175.970 177.584 0.326 0.000 1.054 29 A CA -0.621 51.622 52.037 0.342 0.000 0.724 29 A CB 1.913 21.062 19.000 0.248 0.000 1.267 29 A HN 0.646 nan 8.150 nan 0.000 0.418 30 V N 0.581 120.784 119.914 0.480 0.000 2.841 30 V HA 0.823 4.930 4.120 -0.021 0.000 0.310 30 V C -0.018 176.362 176.094 0.478 0.000 1.090 30 V CA -0.177 62.386 62.300 0.438 0.000 0.930 30 V CB 1.939 34.048 31.823 0.477 0.000 1.014 30 V HN 1.525 nan 8.190 nan 0.000 0.425 31 A N 3.574 126.610 122.820 0.359 0.000 2.356 31 A HA 0.896 5.204 4.320 -0.021 0.000 0.310 31 A C -1.254 176.457 177.584 0.211 0.000 1.075 31 A CA -0.559 51.644 52.037 0.277 0.000 0.746 31 A CB 1.878 21.029 19.000 0.252 0.000 1.221 31 A HN 0.669 nan 8.150 nan 0.000 0.443 32 V N 3.243 123.287 119.914 0.217 0.000 2.448 32 V HA 0.387 4.494 4.120 -0.021 0.000 0.295 32 V C -0.864 175.334 176.094 0.172 0.000 1.025 32 V CA -0.316 62.104 62.300 0.201 0.000 0.859 32 V CB 1.443 33.413 31.823 0.245 0.000 0.988 32 V HN 0.727 nan 8.190 nan 0.000 0.431 33 I N 5.712 126.347 120.570 0.107 0.000 2.312 33 I HA 0.365 4.522 4.170 -0.021 0.000 0.290 33 I C -0.676 175.535 176.117 0.156 0.000 1.008 33 I CA -0.223 61.116 61.300 0.064 0.000 1.226 33 I CB 0.790 38.765 38.000 -0.042 0.000 1.371 33 I HN 0.597 nan 8.210 nan 0.000 0.468 34 Y N 5.387 125.750 120.300 0.105 0.000 2.338 34 Y HA 0.342 4.880 4.550 -0.021 0.000 0.333 34 Y C 0.324 176.269 175.900 0.075 0.000 0.968 34 Y CA -0.699 57.457 58.100 0.094 0.000 1.123 34 Y CB 1.077 39.619 38.460 0.136 0.000 1.165 34 Y HN 0.664 nan 8.280 nan 0.000 0.452 35 Q N 4.653 124.191 119.800 -0.438 0.000 2.434 35 Q HA -0.280 4.047 4.340 -0.021 0.000 0.299 35 Q C 1.097 177.023 176.000 -0.122 0.000 1.286 35 Q CA 1.222 56.835 55.803 -0.317 0.000 0.872 35 Q CB -1.535 26.999 28.738 -0.340 0.000 1.193 35 Q HN 1.366 nan 8.270 nan 0.000 0.466 36 G N -0.728 108.008 108.800 -0.108 0.000 2.205 36 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.261 36 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.261 36 G C 0.067 174.919 174.900 -0.080 0.000 0.980 36 G CA 0.673 45.717 45.100 -0.094 0.000 0.632 36 G HN 0.291 nan 8.290 nan 0.000 0.533 37 K N 1.594 121.967 120.400 -0.044 0.000 2.164 37 K HA 0.522 4.830 4.320 -0.021 0.000 0.258 37 K C -2.554 173.852 176.600 -0.324 0.000 0.951 37 K CA -1.865 54.323 56.287 -0.165 0.000 0.844 37 K CB 2.666 35.080 32.500 -0.144 0.000 1.099 37 K HN 0.093 nan 8.250 nan 0.000 0.435 38 P HA 0.229 nan 4.420 nan 0.000 0.290 38 P C -1.508 175.114 177.300 -1.130 0.000 1.275 38 P CA -0.460 62.266 63.100 -0.624 0.000 0.841 38 P CB 0.722 32.122 31.700 -0.500 0.000 1.042 39 Y N 0.889 120.873 120.300 -0.527 0.000 2.373 39 Y HA 0.413 4.950 4.550 -0.021 0.000 0.336 39 Y C -0.033 175.495 175.900 -0.619 0.000 0.979 39 Y CA -0.480 57.327 58.100 -0.488 0.000 1.080 39 Y CB 1.713 40.095 38.460 -0.131 0.000 1.190 39 Y HN 0.287 nan 8.280 nan 0.000 0.446 40 Y N 2.499 122.635 120.300 -0.274 0.000 2.457 40 Y HA 0.732 5.270 4.550 -0.020 0.000 0.333 40 Y C -0.853 174.556 175.900 -0.818 0.000 1.119 40 Y CA -1.215 56.710 58.100 -0.291 0.000 1.143 40 Y CB 1.470 39.838 38.460 -0.155 0.000 1.230 40 Y HN 0.385 nan 8.280 nan 0.000 0.469 41 F N -0.116 119.893 119.950 0.100 0.000 2.608 41 F HA 0.608 5.123 4.527 -0.021 0.000 0.309 41 F C -0.390 175.216 175.800 -0.324 0.000 1.103 41 F CA -0.918 56.935 58.000 -0.246 0.000 0.954 41 F CB 2.499 41.278 39.000 -0.369 0.000 1.267 41 F HN 0.426 nan 8.300 nan 0.000 0.444 42 T N -1.567 112.716 114.554 -0.452 0.000 2.900 42 T HA 0.686 5.024 4.350 -0.021 0.000 0.303 42 T C -1.695 172.807 174.700 -0.330 0.000 1.142 42 T CA -0.746 61.264 62.100 -0.151 0.000 1.007 42 T CB 1.962 70.847 68.868 0.028 0.000 1.156 42 T HN 0.630 nan 8.240 nan 0.000 0.490 43 W N 0.120 121.504 121.300 0.140 0.000 3.167 43 W HA 0.509 5.156 4.660 -0.022 0.000 0.324 43 W C 0.802 177.351 176.519 0.051 0.000 1.230 43 W CA -0.251 57.150 57.345 0.093 0.000 1.184 43 W CB 1.639 31.159 29.460 0.100 0.000 1.414 43 W HN 1.396 nan 8.180 nan 0.000 0.551 44 G N 1.115 110.037 108.800 0.204 0.000 2.575 44 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.267 44 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.267 44 G C -1.579 173.170 174.900 -0.251 0.000 1.264 44 G CA -0.144 44.978 45.100 0.037 0.000 0.935 44 G HN 0.493 nan 8.290 nan 0.000 0.568 45 Y N 0.186 120.572 120.300 0.143 0.000 2.360 45 Y HA 0.595 5.134 4.550 -0.018 0.000 0.337 45 Y C 1.355 177.358 175.900 0.171 0.000 1.039 45 Y CA 0.102 58.279 58.100 0.128 0.000 1.109 45 Y CB 1.938 40.436 38.460 0.064 0.000 1.201 45 Y HN 0.806 nan 8.280 nan 0.000 0.458 46 A N 0.941 123.927 122.820 0.277 0.000 1.984 46 A HA 0.026 4.333 4.320 -0.021 0.000 0.214 46 A C 0.117 177.924 177.584 0.373 0.000 1.173 46 A CA 1.081 53.255 52.037 0.230 0.000 0.673 46 A CB 0.143 19.209 19.000 0.110 0.000 0.830 46 A HN 0.647 nan 8.150 nan 0.000 0.453 47 D N -0.954 119.695 120.400 0.415 0.000 2.479 47 D HA 0.375 5.003 4.640 -0.021 0.000 0.246 47 D C 0.600 177.093 176.300 0.321 0.000 1.336 47 D CA -0.440 53.839 54.000 0.465 0.000 0.967 47 D CB 0.650 41.710 40.800 0.433 0.000 1.275 47 D HN 0.123 nan 8.370 nan 0.000 0.577 48 I N 2.180 122.880 120.570 0.217 0.000 2.142 48 I HA -0.231 3.927 4.170 -0.021 0.000 0.240 48 I C 2.485 178.539 176.117 -0.105 0.000 1.078 48 I CA 1.344 62.583 61.300 -0.102 0.000 1.343 48 I CB -0.152 37.686 38.000 -0.269 0.000 1.046 48 I HN 0.453 nan 8.210 nan 0.000 0.405 49 A N 0.810 123.614 122.820 -0.026 0.000 1.908 49 A HA -0.218 4.090 4.320 -0.021 0.000 0.218 49 A C 2.143 179.719 177.584 -0.014 0.000 1.181 49 A CA 1.718 53.726 52.037 -0.048 0.000 0.627 49 A CB -0.448 18.510 19.000 -0.070 0.000 0.818 49 A HN 0.392 nan 8.150 nan 0.000 0.445 50 K N -0.809 119.621 120.400 0.050 0.000 2.417 50 K HA 0.129 4.437 4.320 -0.021 0.000 0.196 50 K C -0.342 176.328 176.600 0.116 0.000 1.023 50 K CA 0.202 56.538 56.287 0.081 0.000 1.122 50 K CB 0.144 32.716 32.500 0.120 0.000 0.850 50 K HN 0.468 nan 8.250 nan 0.000 0.521 51 K N 1.140 121.608 120.400 0.113 0.000 3.088 51 K HA -0.177 4.130 4.320 -0.021 0.000 0.273 51 K C -0.669 176.170 176.600 0.398 0.000 1.111 51 K CA 0.642 57.072 56.287 0.239 0.000 0.803 51 K CB -1.063 31.530 32.500 0.156 0.000 1.226 51 K HN 0.202 nan 8.250 nan 0.000 0.485 52 Q N 0.622 120.630 119.800 0.346 0.000 2.294 52 Q HA 0.214 4.541 4.340 -0.021 0.000 0.257 52 Q C -2.067 174.046 176.000 0.188 0.000 0.955 52 Q CA -1.761 54.180 55.803 0.230 0.000 0.936 52 Q CB 0.892 29.745 28.738 0.190 0.000 1.188 52 Q HN 0.141 nan 8.270 nan 0.000 0.420 53 P HA 0.144 nan 4.420 nan 0.000 0.276 53 P C -0.284 177.006 177.300 -0.016 0.000 1.252 53 P CA -0.446 62.564 63.100 -0.150 0.000 0.802 53 P CB 0.998 32.603 31.700 -0.159 0.000 1.035 54 V N 1.837 121.757 119.914 0.010 0.000 2.555 54 V HA 0.291 4.399 4.120 -0.021 0.000 0.286 54 V C 1.198 177.346 176.094 0.090 0.000 1.044 54 V CA 0.507 62.884 62.300 0.127 0.000 1.026 54 V CB 0.543 32.542 31.823 0.294 0.000 0.981 54 V HN 0.877 nan 8.190 nan 0.000 0.480 55 T N 1.384 115.993 114.554 0.092 0.000 2.858 55 T HA 0.361 4.698 4.350 -0.021 0.000 0.285 55 T C 0.443 175.175 174.700 0.052 0.000 1.052 55 T CA -0.723 61.399 62.100 0.037 0.000 1.009 55 T CB 1.677 70.543 68.868 -0.002 0.000 1.241 55 T HN 0.450 nan 8.240 nan 0.000 0.542 56 Q N -0.386 119.390 119.800 -0.041 0.000 2.488 56 Q HA -0.004 4.324 4.340 -0.021 0.000 0.211 56 Q C 1.221 177.155 176.000 -0.110 0.000 0.967 56 Q CA 0.936 56.665 55.803 -0.123 0.000 0.926 56 Q CB -0.094 28.453 28.738 -0.318 0.000 0.992 56 Q HN 0.563 nan 8.270 nan 0.000 0.506 57 Q N -0.688 119.071 119.800 -0.068 0.000 2.282 57 Q HA 0.103 4.431 4.340 -0.021 0.000 0.206 57 Q C -0.188 175.819 176.000 0.011 0.000 0.878 57 Q CA 0.224 55.980 55.803 -0.079 0.000 0.944 57 Q CB 1.029 29.700 28.738 -0.112 0.000 1.100 57 Q HN 0.039 nan 8.270 nan 0.000 0.509 58 T N 1.182 115.776 114.554 0.068 0.000 2.870 58 T HA 0.250 4.588 4.350 -0.021 0.000 0.300 58 T C -0.046 174.703 174.700 0.083 0.000 0.989 58 T CA -0.054 62.073 62.100 0.045 0.000 1.139 58 T CB 0.328 69.201 68.868 0.009 0.000 0.920 58 T HN 0.143 nan 8.240 nan 0.000 0.537 59 L N 3.920 125.153 121.223 0.018 0.000 2.292 59 L HA 0.524 4.851 4.340 -0.021 0.000 0.284 59 L C -0.550 176.315 176.870 -0.008 0.000 1.065 59 L CA -0.497 54.377 54.840 0.056 0.000 0.806 59 L CB 0.476 42.510 42.059 -0.042 0.000 1.175 59 L HN 0.544 nan 8.230 nan 0.000 0.431 60 F N 0.507 120.511 119.950 0.091 0.000 2.561 60 F HA 0.357 4.872 4.527 -0.019 0.000 0.321 60 F C 0.333 175.947 175.800 -0.311 0.000 1.065 60 F CA -0.848 57.176 58.000 0.041 0.000 0.934 60 F CB 1.581 40.738 39.000 0.261 0.000 1.215 60 F HN 0.382 nan 8.300 nan 0.000 0.471 61 E N 2.761 122.490 120.200 -0.786 0.000 2.257 61 E HA 0.160 4.497 4.350 -0.021 0.000 0.278 61 E C 0.546 177.093 176.600 -0.089 0.000 1.049 61 E CA -0.051 56.054 56.400 -0.491 0.000 0.876 61 E CB 0.851 30.133 29.700 -0.697 0.000 1.035 61 E HN 0.622 nan 8.360 nan 0.000 0.419 62 L N 2.940 124.182 121.223 0.031 0.000 2.313 62 L HA 0.009 4.336 4.340 -0.021 0.000 0.214 62 L C 1.458 178.435 176.870 0.178 0.000 1.119 62 L CA 0.649 55.571 54.840 0.137 0.000 0.809 62 L CB -0.855 41.287 42.059 0.138 0.000 0.933 62 L HN 0.909 nan 8.230 nan 0.000 0.449 63 G N 0.238 109.143 108.800 0.175 0.000 2.574 63 G HA2 -0.386 3.561 3.960 -0.021 0.000 0.286 63 G HA3 -0.386 3.561 3.960 -0.021 0.000 0.286 63 G C 0.804 175.856 174.900 0.254 0.000 1.212 63 G CA 0.327 45.565 45.100 0.229 0.000 0.979 63 G HN 0.194 nan 8.290 nan 0.000 0.557 64 S N -0.159 115.689 115.700 0.247 0.000 2.500 64 S HA 0.023 4.481 4.470 -0.021 0.000 0.239 64 S C 2.353 177.083 174.600 0.216 0.000 0.989 64 S CA 1.296 59.654 58.200 0.263 0.000 0.951 64 S CB -0.132 63.259 63.200 0.318 0.000 0.759 64 S HN 0.762 nan 8.310 nan 0.000 0.523 65 V N 1.567 121.598 119.914 0.195 0.000 2.867 65 V HA -0.126 3.981 4.120 -0.021 0.000 0.260 65 V C 2.111 178.314 176.094 0.182 0.000 1.099 65 V CA 1.364 63.755 62.300 0.152 0.000 1.122 65 V CB -0.791 31.148 31.823 0.194 0.000 0.708 65 V HN 0.452 nan 8.190 nan 0.000 0.490 66 S N -0.147 115.696 115.700 0.237 0.000 2.400 66 S HA -0.226 4.231 4.470 -0.021 0.000 0.232 66 S C 1.924 176.680 174.600 0.260 0.000 1.025 66 S CA 1.277 59.654 58.200 0.296 0.000 0.993 66 S CB -0.263 63.050 63.200 0.188 0.000 0.808 66 S HN 0.635 nan 8.310 nan 0.000 0.478 67 K N 0.928 121.432 120.400 0.174 0.000 2.281 67 K HA -0.109 4.199 4.320 -0.021 0.000 0.203 67 K C 2.406 179.030 176.600 0.040 0.000 1.046 67 K CA 1.591 57.961 56.287 0.138 0.000 0.938 67 K CB -0.455 32.149 32.500 0.173 0.000 0.737 67 K HN 0.625 nan 8.250 nan 0.000 0.458 68 T N -1.394 113.084 114.554 -0.126 0.000 2.904 68 T HA -0.087 4.251 4.350 -0.021 0.000 0.267 68 T C 1.744 176.423 174.700 -0.035 0.000 1.059 68 T CA 0.770 62.609 62.100 -0.434 0.000 1.137 68 T CB -0.363 67.843 68.868 -1.102 0.000 0.879 68 T HN 0.044 nan 8.240 nan 0.000 0.467 69 F N 2.071 122.073 119.950 0.087 0.000 2.163 69 F HA 0.049 4.564 4.527 -0.020 0.000 0.297 69 F C 3.003 178.867 175.800 0.106 0.000 1.094 69 F CA 1.250 59.271 58.000 0.035 0.000 1.290 69 F CB -0.945 37.950 39.000 -0.174 0.000 1.017 69 F HN 0.124 nan 8.300 nan 0.000 0.483 70 T N -0.606 114.143 114.554 0.325 0.000 2.788 70 T HA -0.124 4.214 4.350 -0.021 0.000 0.268 70 T C 2.343 177.226 174.700 0.305 0.000 1.044 70 T CA 1.365 63.668 62.100 0.339 0.000 1.139 70 T CB -0.942 68.115 68.868 0.316 0.000 0.867 70 T HN 0.444 nan 8.240 nan 0.000 0.454 71 G N 0.884 109.832 108.800 0.246 0.000 2.402 71 G HA2 -0.147 3.800 3.960 -0.021 0.000 0.216 71 G HA3 -0.147 3.800 3.960 -0.021 0.000 0.216 71 G C 1.682 176.737 174.900 0.260 0.000 1.162 71 G CA 0.725 45.968 45.100 0.238 0.000 0.777 71 G HN 0.434 nan 8.290 nan 0.000 0.539 72 V N 0.594 120.673 119.914 0.274 0.000 2.358 72 V HA -0.081 4.027 4.120 -0.021 0.000 0.246 72 V C 2.647 178.865 176.094 0.206 0.000 1.047 72 V CA 1.437 63.909 62.300 0.286 0.000 1.035 72 V CB -0.320 31.770 31.823 0.444 0.000 0.658 72 V HN 0.339 nan 8.190 nan 0.000 0.452 73 L N 1.443 122.762 121.223 0.161 0.000 2.046 73 L HA -0.035 4.292 4.340 -0.021 0.000 0.208 73 L C 2.317 179.203 176.870 0.027 0.000 1.077 73 L CA 2.433 57.288 54.840 0.024 0.000 0.747 73 L CB -1.280 40.706 42.059 -0.120 0.000 0.896 73 L HN 0.270 nan 8.230 nan 0.000 0.432 74 G N -1.186 107.683 108.800 0.115 0.000 2.418 74 G HA2 -0.197 3.751 3.960 -0.021 0.000 0.217 74 G HA3 -0.197 3.751 3.960 -0.021 0.000 0.217 74 G C 1.522 176.529 174.900 0.177 0.000 1.158 74 G CA 0.549 45.729 45.100 0.134 0.000 0.771 74 G HN 0.589 nan 8.290 nan 0.000 0.545 75 G N 0.629 109.544 108.800 0.192 0.000 2.422 75 G HA2 -0.226 3.721 3.960 -0.021 0.000 0.218 75 G HA3 -0.226 3.721 3.960 -0.021 0.000 0.218 75 G C 1.437 176.395 174.900 0.097 0.000 1.146 75 G CA 1.354 46.544 45.100 0.150 0.000 0.769 75 G HN 0.511 nan 8.290 nan 0.000 0.547 76 D N 0.557 121.003 120.400 0.077 0.000 2.144 76 D HA 0.026 4.653 4.640 -0.021 0.000 0.199 76 D C 2.636 178.947 176.300 0.017 0.000 0.984 76 D CA 1.434 55.459 54.000 0.041 0.000 0.834 76 D CB -0.248 40.567 40.800 0.025 0.000 0.955 76 D HN 0.244 nan 8.370 nan 0.000 0.465 77 A N -0.003 122.818 122.820 0.002 0.000 1.930 77 A HA -0.084 4.223 4.320 -0.021 0.000 0.217 77 A C 2.319 179.909 177.584 0.009 0.000 1.175 77 A CA 1.067 53.091 52.037 -0.021 0.000 0.627 77 A CB -0.727 18.228 19.000 -0.074 0.000 0.815 77 A HN 0.384 nan 8.150 nan 0.000 0.443 78 I N -0.172 120.422 120.570 0.040 0.000 2.179 78 I HA -0.276 3.882 4.170 -0.021 0.000 0.242 78 I C 2.964 179.108 176.117 0.045 0.000 1.088 78 I CA 1.132 62.466 61.300 0.056 0.000 1.357 78 I CB -0.373 37.678 38.000 0.084 0.000 1.051 78 I HN 0.334 nan 8.210 nan 0.000 0.409 79 A N 0.771 123.617 122.820 0.043 0.000 1.978 79 A HA -0.194 4.114 4.320 -0.021 0.000 0.220 79 A C 2.283 179.881 177.584 0.023 0.000 1.170 79 A CA 1.493 53.550 52.037 0.033 0.000 0.636 79 A CB -0.598 18.422 19.000 0.033 0.000 0.810 79 A HN 0.364 nan 8.150 nan 0.000 0.448 80 R N -1.341 119.170 120.500 0.018 0.000 2.323 80 R HA 0.172 4.499 4.340 -0.021 0.000 0.198 80 R C 1.306 177.616 176.300 0.017 0.000 0.988 80 R CA 0.511 56.618 56.100 0.011 0.000 1.041 80 R CB -0.216 30.084 30.300 0.000 0.000 0.926 80 R HN 0.690 nan 8.270 nan 0.000 0.476 81 G N 1.083 109.898 108.800 0.025 0.000 2.153 81 G HA2 -0.326 3.622 3.960 -0.021 0.000 0.252 81 G HA3 -0.326 3.622 3.960 -0.021 0.000 0.252 81 G C 0.565 175.489 174.900 0.040 0.000 0.994 81 G CA 0.596 45.715 45.100 0.033 0.000 0.698 81 G HN 0.464 nan 8.290 nan 0.000 0.521 82 E N -0.649 119.571 120.200 0.034 0.000 2.158 82 E HA 0.240 4.577 4.350 -0.021 0.000 0.191 82 E C 1.493 178.141 176.600 0.080 0.000 0.982 82 E CA 1.178 57.604 56.400 0.043 0.000 0.823 82 E CB 0.145 29.850 29.700 0.008 0.000 0.766 82 E HN 0.917 nan 8.360 nan 0.000 0.468 83 I N -3.052 117.556 120.570 0.064 0.000 3.191 83 I HA 0.472 4.630 4.170 -0.021 0.000 0.313 83 I C -1.427 174.751 176.117 0.102 0.000 1.193 83 I CA -1.253 60.109 61.300 0.103 0.000 0.968 83 I CB 2.280 40.245 38.000 -0.060 0.000 1.262 83 I HN -0.375 nan 8.210 nan 0.000 0.456 84 K N 2.239 122.720 120.400 0.136 0.000 2.422 84 K HA 0.492 4.799 4.320 -0.021 0.000 0.251 84 K C -0.009 176.657 176.600 0.109 0.000 0.933 84 K CA -0.796 55.555 56.287 0.107 0.000 0.798 84 K CB 2.932 35.490 32.500 0.096 0.000 1.238 84 K HN 0.628 nan 8.250 nan 0.000 0.428 85 L N 1.014 122.281 121.223 0.074 0.000 2.265 85 L HA -0.178 4.150 4.340 -0.021 0.000 0.215 85 L C 2.006 178.885 176.870 0.015 0.000 1.117 85 L CA 1.419 56.276 54.840 0.027 0.000 0.782 85 L CB -0.288 41.740 42.059 -0.050 0.000 0.914 85 L HN 0.701 nan 8.230 nan 0.000 0.441 86 S N -2.750 112.973 115.700 0.039 0.000 2.562 86 S HA 0.011 4.468 4.470 -0.021 0.000 0.221 86 S C 0.550 175.195 174.600 0.076 0.000 0.975 86 S CA -0.383 57.839 58.200 0.036 0.000 0.918 86 S CB -0.355 62.868 63.200 0.038 0.000 0.772 86 S HN 0.207 nan 8.310 nan 0.000 0.531 87 D N 4.349 124.821 120.400 0.120 0.000 2.414 87 D HA 0.259 4.887 4.640 -0.021 0.000 0.242 87 D C -2.272 174.134 176.300 0.176 0.000 1.129 87 D CA -1.404 52.694 54.000 0.163 0.000 0.885 87 D CB 0.656 41.637 40.800 0.301 0.000 1.198 87 D HN 0.228 nan 8.370 nan 0.000 0.437 88 P HA 0.047 nan 4.420 nan 0.000 0.275 88 P C 0.478 177.905 177.300 0.211 0.000 1.228 88 P CA -0.279 62.924 63.100 0.172 0.000 0.786 88 P CB 0.822 32.601 31.700 0.131 0.000 0.927 89 T N 0.781 115.486 114.554 0.251 0.000 2.833 89 T HA -0.120 4.217 4.350 -0.021 0.000 0.269 89 T C 1.691 176.495 174.700 0.173 0.000 1.054 89 T CA 2.459 64.694 62.100 0.225 0.000 1.135 89 T CB -0.944 68.085 68.868 0.268 0.000 0.869 89 T HN 0.643 nan 8.240 nan 0.000 0.466 90 T N 0.284 114.937 114.554 0.164 0.000 3.051 90 T HA 0.009 4.346 4.350 -0.021 0.000 0.269 90 T C 1.727 176.445 174.700 0.030 0.000 1.127 90 T CA 0.898 63.066 62.100 0.114 0.000 1.107 90 T CB -0.215 68.727 68.868 0.122 0.000 0.898 90 T HN 0.385 nan 8.240 nan 0.000 0.517 91 K N -0.080 120.283 120.400 -0.061 0.000 2.148 91 K HA -0.088 4.219 4.320 -0.021 0.000 0.204 91 K C 1.341 177.635 176.600 -0.510 0.000 1.050 91 K CA 1.183 57.280 56.287 -0.316 0.000 0.942 91 K CB -0.153 32.057 32.500 -0.484 0.000 0.724 91 K HN 0.516 nan 8.250 nan 0.000 0.446 92 Y N -2.226 118.115 120.300 0.067 0.000 2.522 92 Y HA 0.100 4.638 4.550 -0.021 0.000 0.277 92 Y C 0.207 176.275 175.900 0.281 0.000 1.104 92 Y CA -0.088 58.069 58.100 0.096 0.000 1.260 92 Y CB 0.427 38.880 38.460 -0.011 0.000 1.151 92 Y HN 0.027 nan 8.280 nan 0.000 0.539 93 W N 1.701 123.012 121.300 0.018 0.000 2.317 93 W HA 0.430 5.077 4.660 -0.022 0.000 0.290 93 W C -2.183 174.290 176.519 -0.077 0.000 0.937 93 W CA -3.416 53.894 57.345 -0.057 0.000 1.790 93 W CB 0.537 29.913 29.460 -0.140 0.000 1.847 93 W HN -0.072 nan 8.180 nan 0.000 0.411 94 P HA -0.187 nan 4.420 nan 0.000 0.221 94 P C 1.070 178.379 177.300 0.015 0.000 1.145 94 P CA 1.607 64.731 63.100 0.040 0.000 0.795 94 P CB 0.532 32.237 31.700 0.008 0.000 0.775 95 E N -0.778 119.403 120.200 -0.030 0.000 2.338 95 E HA -0.031 4.306 4.350 -0.021 0.000 0.197 95 E C 0.606 177.178 176.600 -0.046 0.000 1.007 95 E CA 0.316 56.672 56.400 -0.074 0.000 0.849 95 E CB -0.686 28.902 29.700 -0.187 0.000 0.774 95 E HN 0.280 nan 8.360 nan 0.000 0.506 96 L N 2.181 123.389 121.223 -0.024 0.000 2.382 96 L HA 0.057 4.385 4.340 -0.021 0.000 0.259 96 L C 0.982 177.881 176.870 0.048 0.000 1.291 96 L CA 0.034 54.822 54.840 -0.087 0.000 1.176 96 L CB -0.201 41.666 42.059 -0.321 0.000 1.373 96 L HN 0.222 nan 8.230 nan 0.000 0.426 97 T N -2.326 112.274 114.554 0.076 0.000 3.067 97 T HA 0.152 4.490 4.350 -0.021 0.000 0.257 97 T C 1.008 175.809 174.700 0.167 0.000 1.105 97 T CA 0.117 62.283 62.100 0.111 0.000 1.104 97 T CB 0.217 69.125 68.868 0.067 0.000 0.925 97 T HN 0.430 nan 8.240 nan 0.000 0.498 98 A N 2.824 125.784 122.820 0.232 0.000 2.546 98 A HA 0.270 4.578 4.320 -0.021 0.000 0.243 98 A C 1.642 179.390 177.584 0.273 0.000 1.063 98 A CA -0.039 52.151 52.037 0.255 0.000 0.757 98 A CB 0.126 19.323 19.000 0.328 0.000 0.991 98 A HN 0.685 nan 8.150 nan 0.000 0.503 99 K N 2.340 122.827 120.400 0.145 0.000 2.228 99 K HA -0.285 4.023 4.320 -0.021 0.000 0.205 99 K C 1.492 178.126 176.600 0.057 0.000 1.045 99 K CA 1.757 58.102 56.287 0.096 0.000 0.931 99 K CB -0.156 32.368 32.500 0.040 0.000 0.727 99 K HN 0.827 nan 8.250 nan 0.000 0.458 100 Q N 0.406 120.199 119.800 -0.010 0.000 2.364 100 Q HA -0.171 4.156 4.340 -0.021 0.000 0.209 100 Q C 1.034 176.886 176.000 -0.246 0.000 0.977 100 Q CA 1.311 56.996 55.803 -0.197 0.000 0.885 100 Q CB -0.472 28.021 28.738 -0.408 0.000 0.941 100 Q HN 0.617 nan 8.270 nan 0.000 0.464 101 W N 1.907 123.284 121.300 0.128 0.000 2.770 101 W HA 0.146 4.794 4.660 -0.021 0.000 0.256 101 W C 0.940 177.538 176.519 0.132 0.000 1.291 101 W CA -0.299 57.148 57.345 0.169 0.000 1.396 101 W CB 0.007 29.572 29.460 0.176 0.000 1.114 101 W HN 0.063 nan 8.180 nan 0.000 0.637 102 N N 0.759 119.583 118.700 0.206 0.000 2.440 102 N HA 0.069 4.796 4.740 -0.021 0.000 0.265 102 N C 1.124 176.708 175.510 0.124 0.000 1.239 102 N CA 1.832 54.976 53.050 0.157 0.000 0.909 102 N CB 0.742 39.292 38.487 0.105 0.000 1.066 102 N HN 0.315 nan 8.380 nan 0.000 0.474 103 G N 3.390 112.284 108.800 0.156 0.000 2.175 103 G HA2 -0.237 3.710 3.960 -0.021 0.000 0.244 103 G HA3 -0.237 3.710 3.960 -0.021 0.000 0.244 103 G C 0.230 175.270 174.900 0.233 0.000 0.982 103 G CA -0.068 45.129 45.100 0.162 0.000 0.641 103 G HN 0.601 nan 8.290 nan 0.000 0.527 104 I N 2.836 123.559 120.570 0.255 0.000 2.312 104 I HA 0.423 4.580 4.170 -0.021 0.000 0.291 104 I C 1.159 177.525 176.117 0.415 0.000 1.031 104 I CA 0.124 61.635 61.300 0.352 0.000 1.293 104 I CB 1.261 39.385 38.000 0.207 0.000 1.403 104 I HN 0.306 nan 8.210 nan 0.000 0.484 105 T N 3.054 117.889 114.554 0.469 0.000 2.923 105 T HA 0.452 4.789 4.350 -0.021 0.000 0.281 105 T C 1.216 175.998 174.700 0.136 0.000 0.995 105 T CA -0.865 61.352 62.100 0.195 0.000 0.985 105 T CB 1.344 70.214 68.868 0.003 0.000 1.114 105 T HN 0.406 nan 8.240 nan 0.000 0.548 106 L N 0.256 121.547 121.223 0.113 0.000 2.131 106 L HA -0.016 4.312 4.340 -0.021 0.000 0.210 106 L C 2.534 179.370 176.870 -0.056 0.000 1.092 106 L CA 0.940 55.857 54.840 0.129 0.000 0.759 106 L CB -0.775 41.407 42.059 0.204 0.000 0.903 106 L HN 0.610 nan 8.230 nan 0.000 0.435 107 L N -0.626 120.509 121.223 -0.146 0.000 2.017 107 L HA -0.243 4.085 4.340 -0.021 0.000 0.208 107 L C 2.712 179.492 176.870 -0.150 0.000 1.073 107 L CA 1.892 56.580 54.840 -0.254 0.000 0.745 107 L CB -0.797 41.123 42.059 -0.232 0.000 0.894 107 L HN 0.228 nan 8.230 nan 0.000 0.432 108 H N -0.120 118.984 119.070 0.056 0.000 2.352 108 H HA -0.144 4.399 4.556 -0.021 0.000 0.299 108 H C 2.381 177.668 175.328 -0.067 0.000 1.097 108 H CA 2.109 58.175 56.048 0.030 0.000 1.311 108 H CB -0.550 29.251 29.762 0.065 0.000 1.377 108 H HN 0.381 nan 8.280 nan 0.000 0.504 109 L N 0.029 121.290 121.223 0.062 0.000 2.017 109 L HA -0.127 4.201 4.340 -0.021 0.000 0.208 109 L C 2.868 179.623 176.870 -0.192 0.000 1.073 109 L CA 1.042 55.878 54.840 -0.006 0.000 0.745 109 L CB -0.611 41.490 42.059 0.071 0.000 0.894 109 L HN 0.216 nan 8.230 nan 0.000 0.432 110 A N -0.140 122.403 122.820 -0.461 0.000 1.972 110 A HA -0.169 4.139 4.320 -0.021 0.000 0.219 110 A C 2.107 179.249 177.584 -0.736 0.000 1.169 110 A CA 2.074 53.610 52.037 -0.836 0.000 0.635 110 A CB -0.711 17.355 19.000 -1.555 0.000 0.810 110 A HN 0.530 nan 8.150 nan 0.000 0.446 111 T N -6.097 108.136 114.554 -0.535 0.000 3.134 111 T HA 0.319 4.656 4.350 -0.021 0.000 0.260 111 T C 0.311 174.753 174.700 -0.431 0.000 1.027 111 T CA 0.261 62.062 62.100 -0.498 0.000 0.913 111 T CB -0.836 68.034 68.868 0.004 0.000 1.046 111 T HN 0.704 nan 8.240 nan 0.000 0.553 112 Y N 0.808 121.065 120.300 -0.071 0.000 4.177 112 Y HA -0.280 4.257 4.550 -0.021 0.000 0.227 112 Y C 1.196 177.034 175.900 -0.102 0.000 1.154 112 Y CA 0.525 58.586 58.100 -0.065 0.000 1.887 112 Y CB -2.938 35.506 38.460 -0.027 0.000 1.594 112 Y HN 0.596 nan 8.280 nan 0.000 0.668 113 T N -4.109 110.402 114.554 -0.072 0.000 3.215 113 T HA 0.662 5.000 4.350 -0.021 0.000 0.271 113 T C 1.340 175.975 174.700 -0.109 0.000 1.012 113 T CA 0.140 62.113 62.100 -0.211 0.000 0.899 113 T CB 0.794 69.247 68.868 -0.693 0.000 1.089 113 T HN 0.474 nan 8.240 nan 0.000 0.552 114 A N 1.300 124.123 122.820 0.004 0.000 2.121 114 A HA 0.556 4.863 4.320 -0.021 0.000 0.218 114 A C 1.925 179.558 177.584 0.082 0.000 1.154 114 A CA 0.741 52.770 52.037 -0.013 0.000 0.679 114 A CB -0.792 18.196 19.000 -0.021 0.000 0.795 114 A HN 1.458 nan 8.150 nan 0.000 0.458 115 G N -3.450 105.483 108.800 0.221 0.000 2.165 115 G HA2 0.407 4.354 3.960 -0.021 0.000 0.144 115 G HA3 0.407 4.354 3.960 -0.021 0.000 0.144 115 G C 0.977 176.133 174.900 0.427 0.000 1.049 115 G CA 0.386 45.700 45.100 0.357 0.000 0.741 115 G HN 1.954 nan 8.290 nan 0.000 0.493 116 G N -0.687 108.403 108.800 0.485 0.000 2.145 116 G HA2 -0.094 3.854 3.960 -0.021 0.000 0.176 116 G HA3 -0.094 3.854 3.960 -0.021 0.000 0.176 116 G C 0.414 175.543 174.900 0.381 0.000 1.013 116 G CA -0.043 45.264 45.100 0.344 0.000 0.689 116 G HN 1.175 nan 8.290 nan 0.000 0.506 117 L N 2.105 123.400 121.223 0.120 0.000 2.525 117 L HA 0.224 4.551 4.340 -0.021 0.000 0.278 117 L C -0.761 176.113 176.870 0.006 0.000 1.218 117 L CA -1.155 53.489 54.840 -0.327 0.000 0.878 117 L CB 0.401 42.213 42.059 -0.411 0.000 1.127 117 L HN 0.111 nan 8.230 nan 0.000 0.492 118 P HA -0.081 nan 4.420 nan 0.000 0.269 118 P C 0.522 177.884 177.300 0.103 0.000 1.209 118 P CA -0.404 62.778 63.100 0.135 0.000 0.776 118 P CB 1.024 32.851 31.700 0.211 0.000 0.876 119 L N 2.287 123.564 121.223 0.090 0.000 2.043 119 L HA -0.151 4.177 4.340 -0.021 0.000 0.212 119 L C 0.849 177.750 176.870 0.051 0.000 1.075 119 L CA 2.088 56.965 54.840 0.062 0.000 0.752 119 L CB -0.842 41.269 42.059 0.086 0.000 0.891 119 L HN 0.458 nan 8.230 nan 0.000 0.432 120 Q N -1.237 118.597 119.800 0.057 0.000 2.377 120 Q HA 0.533 4.860 4.340 -0.021 0.000 0.271 120 Q C -0.990 175.002 176.000 -0.014 0.000 1.077 120 Q CA -0.823 54.997 55.803 0.028 0.000 0.820 120 Q CB 2.560 31.303 28.738 0.009 0.000 1.347 120 Q HN -0.054 nan 8.270 nan 0.000 0.444 121 V N 3.154 123.017 119.914 -0.085 0.000 2.530 121 V HA 0.246 4.354 4.120 -0.021 0.000 0.282 121 V C -2.063 173.858 176.094 -0.287 0.000 1.048 121 V CA -1.501 60.594 62.300 -0.341 0.000 0.997 121 V CB 0.640 32.283 31.823 -0.300 0.000 0.987 121 V HN 0.669 nan 8.190 nan 0.000 0.477 122 P HA 0.058 nan 4.420 nan 0.000 0.266 122 P C 0.787 177.995 177.300 -0.153 0.000 1.195 122 P CA -0.032 62.952 63.100 -0.193 0.000 0.768 122 P CB 0.484 32.089 31.700 -0.159 0.000 0.838 123 D N 1.903 122.258 120.400 -0.074 0.000 2.190 123 D HA -0.173 4.455 4.640 -0.021 0.000 0.200 123 D C 1.284 177.557 176.300 -0.044 0.000 0.992 123 D CA 1.111 55.085 54.000 -0.044 0.000 0.854 123 D CB 0.285 41.075 40.800 -0.017 0.000 0.936 123 D HN 0.530 nan 8.370 nan 0.000 0.462 124 E N 0.455 120.626 120.200 -0.048 0.000 2.347 124 E HA -0.047 4.290 4.350 -0.021 0.000 0.196 124 E C 0.921 177.493 176.600 -0.047 0.000 1.008 124 E CA 0.107 56.488 56.400 -0.032 0.000 0.852 124 E CB -0.163 29.529 29.700 -0.014 0.000 0.783 124 E HN 0.081 nan 8.360 nan 0.000 0.505 125 V N 2.272 122.126 119.914 -0.100 0.000 2.389 125 V HA 0.083 4.191 4.120 -0.021 0.000 0.264 125 V C 0.867 176.914 176.094 -0.078 0.000 1.049 125 V CA 0.204 62.433 62.300 -0.117 0.000 0.932 125 V CB 0.867 32.514 31.823 -0.294 0.000 1.011 125 V HN 0.100 nan 8.190 nan 0.000 0.475 126 K N 2.271 122.651 120.400 -0.034 0.000 2.418 126 K HA 0.181 4.489 4.320 -0.021 0.000 0.208 126 K C 1.080 177.680 176.600 0.001 0.000 1.261 126 K CA 0.338 56.616 56.287 -0.016 0.000 0.874 126 K CB 0.244 32.739 32.500 -0.008 0.000 1.451 126 K HN 0.671 nan 8.250 nan 0.000 0.466 127 S N 0.747 116.450 115.700 0.005 0.000 2.634 127 S HA 0.023 4.480 4.470 -0.021 0.000 0.261 127 S C 1.372 175.985 174.600 0.021 0.000 1.271 127 S CA -0.001 58.204 58.200 0.008 0.000 0.985 127 S CB 1.345 64.545 63.200 -0.001 0.000 0.968 127 S HN 0.278 nan 8.310 nan 0.000 0.568 128 S N 0.800 116.504 115.700 0.007 0.000 2.383 128 S HA -0.156 4.301 4.470 -0.021 0.000 0.227 128 S C 2.043 176.609 174.600 -0.058 0.000 1.026 128 S CA 1.183 59.378 58.200 -0.009 0.000 0.981 128 S CB -1.451 61.721 63.200 -0.045 0.000 0.818 128 S HN 1.098 nan 8.310 nan 0.000 0.472 129 S N 2.061 117.729 115.700 -0.054 0.000 2.402 129 S HA -0.121 4.337 4.470 -0.021 0.000 0.229 129 S C 1.432 176.030 174.600 -0.004 0.000 1.021 129 S CA 1.091 59.256 58.200 -0.057 0.000 0.974 129 S CB -0.705 62.469 63.200 -0.044 0.000 0.800 129 S HN 0.428 nan 8.310 nan 0.000 0.484 130 D N 1.396 121.808 120.400 0.020 0.000 2.144 130 D HA 0.010 4.638 4.640 -0.021 0.000 0.199 130 D C 1.833 178.196 176.300 0.107 0.000 0.984 130 D CA 0.650 54.678 54.000 0.048 0.000 0.834 130 D CB -0.451 40.362 40.800 0.022 0.000 0.955 130 D HN 0.290 nan 8.370 nan 0.000 0.465 131 L N 0.526 121.827 121.223 0.130 0.000 2.027 131 L HA -0.084 4.244 4.340 -0.021 0.000 0.206 131 L C 2.175 179.292 176.870 0.413 0.000 1.074 131 L CA 1.044 56.058 54.840 0.290 0.000 0.745 131 L CB -0.777 41.506 42.059 0.373 0.000 0.898 131 L HN 0.028 nan 8.230 nan 0.000 0.433 132 L N -0.295 121.028 121.223 0.167 0.000 2.012 132 L HA -0.229 4.099 4.340 -0.021 0.000 0.210 132 L C 2.730 179.699 176.870 0.164 0.000 1.073 132 L CA 1.894 56.775 54.840 0.068 0.000 0.748 132 L CB -0.755 41.185 42.059 -0.198 0.000 0.891 132 L HN 0.301 nan 8.230 nan 0.000 0.431 133 R N -1.353 119.225 120.500 0.129 0.000 2.091 133 R HA -0.254 4.073 4.340 -0.021 0.000 0.238 133 R C 2.411 178.830 176.300 0.198 0.000 1.136 133 R CA 2.053 58.234 56.100 0.135 0.000 0.959 133 R CB -0.683 29.678 30.300 0.102 0.000 0.856 133 R HN 0.467 nan 8.270 nan 0.000 0.437 134 F N 0.560 120.542 119.950 0.053 0.000 2.095 134 F HA -0.248 4.267 4.527 -0.019 0.000 0.298 134 F C 1.529 177.367 175.800 0.063 0.000 1.104 134 F CA 1.582 59.575 58.000 -0.013 0.000 1.232 134 F CB -0.624 38.271 39.000 -0.176 0.000 0.987 134 F HN 0.014 nan 8.300 nan 0.000 0.475 135 Y N 0.443 120.796 120.300 0.087 0.000 2.314 135 Y HA -0.146 4.391 4.550 -0.020 0.000 0.293 135 Y C 2.622 178.772 175.900 0.417 0.000 1.129 135 Y CA 1.377 59.558 58.100 0.136 0.000 1.201 135 Y CB -0.861 37.662 38.460 0.105 0.000 0.999 135 Y HN 0.142 nan 8.280 nan 0.000 0.541 136 Q N 0.130 120.156 119.800 0.377 0.000 2.124 136 Q HA -0.175 4.153 4.340 -0.021 0.000 0.202 136 Q C 1.538 177.718 176.000 0.301 0.000 0.977 136 Q CA 1.451 57.458 55.803 0.341 0.000 0.850 136 Q CB -0.513 28.334 28.738 0.181 0.000 0.901 136 Q HN 0.659 nan 8.270 nan 0.000 0.429 137 N N -0.663 118.158 118.700 0.202 0.000 2.409 137 N HA -0.087 4.640 4.740 -0.021 0.000 0.179 137 N C 0.142 175.711 175.510 0.098 0.000 1.032 137 N CA -0.284 52.839 53.050 0.121 0.000 0.898 137 N CB 0.057 38.599 38.487 0.092 0.000 0.971 137 N HN 0.178 nan 8.380 nan 0.000 0.441 138 W N 2.949 124.197 121.300 -0.087 0.000 2.295 138 W HA -0.004 4.644 4.660 -0.021 0.000 0.335 138 W C -0.575 175.879 176.519 -0.109 0.000 1.351 138 W CA -0.013 57.236 57.345 -0.159 0.000 1.273 138 W CB 0.517 29.835 29.460 -0.236 0.000 1.214 138 W HN -0.031 nan 8.180 nan 0.000 0.563 139 Q N 8.698 127.964 119.800 -0.890 0.000 2.368 139 Q HA 0.285 4.612 4.340 -0.021 0.000 0.263 139 Q C -2.030 173.131 176.000 -1.400 0.000 1.009 139 Q CA -2.033 53.188 55.803 -0.970 0.000 0.818 139 Q CB 1.148 29.592 28.738 -0.490 0.000 1.239 139 Q HN 0.391 nan 8.270 nan 0.000 0.464 140 P HA 0.057 nan 4.420 nan 0.000 0.269 140 P C -0.172 176.708 177.300 -0.701 0.000 1.209 140 P CA 0.090 62.506 63.100 -1.139 0.000 0.776 140 P CB 1.049 32.211 31.700 -0.897 0.000 0.876 141 A N 2.986 125.360 122.820 -0.744 0.000 2.030 141 A HA 0.123 4.430 4.320 -0.021 0.000 0.215 141 A C 0.413 177.421 177.584 -0.960 0.000 1.164 141 A CA 0.579 52.012 52.037 -1.006 0.000 0.697 141 A CB -0.158 17.851 19.000 -1.652 0.000 0.827 141 A HN 0.591 nan 8.150 nan 0.000 0.457 142 W N -2.422 118.821 121.300 -0.095 0.000 3.029 142 W HA 0.675 5.322 4.660 -0.021 0.000 0.339 142 W C 0.050 176.504 176.519 -0.109 0.000 1.198 142 W CA -1.361 55.933 57.345 -0.085 0.000 1.148 142 W CB 0.928 30.352 29.460 -0.059 0.000 1.451 142 W HN 0.142 nan 8.180 nan 0.000 0.564 143 A N 2.226 125.129 122.820 0.138 0.000 2.406 143 A HA 0.525 4.833 4.320 -0.021 0.000 0.243 143 A C -2.262 175.321 177.584 -0.002 0.000 1.082 143 A CA -0.851 51.201 52.037 0.026 0.000 0.786 143 A CB -0.724 18.291 19.000 0.027 0.000 1.029 143 A HN 0.175 nan 8.150 nan 0.000 0.495 144 P HA 0.271 nan 4.420 nan 0.000 0.266 144 P C 0.832 177.961 177.300 -0.284 0.000 1.195 144 P CA 1.791 64.688 63.100 -0.339 0.000 0.768 144 P CB 0.561 31.978 31.700 -0.471 0.000 0.838 145 G N 1.976 110.561 108.800 -0.358 0.000 2.160 145 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.251 145 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.251 145 G C 0.685 175.527 174.900 -0.097 0.000 1.008 145 G CA 0.737 45.771 45.100 -0.109 0.000 0.724 145 G HN 0.647 nan 8.290 nan 0.000 0.514 146 T N -4.579 109.888 114.554 -0.144 0.000 2.987 146 T HA 0.501 4.838 4.350 -0.021 0.000 0.248 146 T C 0.648 175.207 174.700 -0.234 0.000 0.997 146 T CA 1.121 63.157 62.100 -0.107 0.000 1.013 146 T CB 0.688 69.530 68.868 -0.043 0.000 1.077 146 T HN 0.546 nan 8.240 nan 0.000 0.483 147 Q N 0.631 120.247 119.800 -0.307 0.000 2.389 147 Q HA 0.563 4.891 4.340 -0.021 0.000 0.277 147 Q C -1.322 174.485 176.000 -0.321 0.000 1.082 147 Q CA -0.839 54.690 55.803 -0.458 0.000 0.810 147 Q CB 2.411 30.531 28.738 -1.030 0.000 1.374 147 Q HN 0.320 nan 8.270 nan 0.000 0.422 148 R N 3.080 123.419 120.500 -0.269 0.000 2.294 148 R HA 0.600 4.927 4.340 -0.021 0.000 0.319 148 R C -1.696 174.592 176.300 -0.019 0.000 0.984 148 R CA -0.597 55.439 56.100 -0.107 0.000 0.861 148 R CB 0.680 30.948 30.300 -0.054 0.000 1.104 148 R HN 0.580 nan 8.270 nan 0.000 0.451 149 L N 5.992 127.277 121.223 0.104 0.000 2.485 149 L HA 0.253 4.581 4.340 -0.021 0.000 0.260 149 L C -1.405 175.506 176.870 0.068 0.000 0.998 149 L CA -0.670 54.255 54.840 0.140 0.000 0.883 149 L CB 0.920 43.159 42.059 0.300 0.000 1.196 149 L HN 0.639 nan 8.230 nan 0.000 0.443 150 Y N 4.565 124.733 120.300 -0.221 0.000 2.895 150 Y HA 0.320 4.857 4.550 -0.021 0.000 0.334 150 Y C 0.089 175.778 175.900 -0.353 0.000 1.261 150 Y CA 1.061 58.773 58.100 -0.646 0.000 1.560 150 Y CB 0.416 38.591 38.460 -0.474 0.000 1.253 150 Y HN 0.822 nan 8.280 nan 0.000 0.582 151 A N 5.585 127.921 122.820 -0.807 0.000 2.513 151 A HA 0.301 4.609 4.320 -0.021 0.000 0.296 151 A C -0.129 177.324 177.584 -0.218 0.000 1.052 151 A CA -0.903 50.953 52.037 -0.303 0.000 0.714 151 A CB 0.896 19.878 19.000 -0.031 0.000 1.279 151 A HN 0.777 nan 8.150 nan 0.000 0.397 152 N N 1.094 119.728 118.700 -0.109 0.000 2.188 152 N HA -0.142 4.586 4.740 -0.021 0.000 0.184 152 N C 2.023 177.577 175.510 0.074 0.000 1.018 152 N CA 1.921 54.979 53.050 0.013 0.000 0.858 152 N CB -0.138 38.424 38.487 0.124 0.000 0.989 152 N HN 0.847 nan 8.380 nan 0.000 0.426 153 S N -0.895 114.869 115.700 0.108 0.000 2.474 153 S HA 0.010 4.468 4.470 -0.021 0.000 0.235 153 S C 2.008 176.747 174.600 0.230 0.000 0.997 153 S CA 1.043 59.378 58.200 0.225 0.000 0.949 153 S CB -0.057 63.322 63.200 0.297 0.000 0.766 153 S HN 0.204 nan 8.310 nan 0.000 0.517 154 S N 1.115 116.893 115.700 0.131 0.000 2.324 154 S HA 0.256 4.714 4.470 -0.021 0.000 0.210 154 S C 1.630 176.272 174.600 0.071 0.000 1.027 154 S CA 0.445 58.704 58.200 0.099 0.000 0.945 154 S CB -0.565 62.723 63.200 0.147 0.000 0.908 154 S HN 0.568 nan 8.310 nan 0.000 0.496 155 I N 1.289 121.915 120.570 0.095 0.000 2.493 155 I HA 0.008 4.165 4.170 -0.021 0.000 0.254 155 I C 2.074 178.235 176.117 0.074 0.000 1.160 155 I CA 1.119 62.462 61.300 0.073 0.000 1.445 155 I CB -0.574 37.459 38.000 0.055 0.000 1.086 155 I HN 0.484 nan 8.210 nan 0.000 0.433 156 G N 1.034 109.846 108.800 0.020 0.000 2.418 156 G HA2 -0.290 3.657 3.960 -0.021 0.000 0.217 156 G HA3 -0.290 3.657 3.960 -0.021 0.000 0.217 156 G C 1.522 176.336 174.900 -0.145 0.000 1.158 156 G CA 0.830 45.881 45.100 -0.081 0.000 0.771 156 G HN 0.383 nan 8.290 nan 0.000 0.545 157 L N -0.202 120.953 121.223 -0.114 0.000 2.056 157 L HA 0.149 4.476 4.340 -0.021 0.000 0.207 157 L C 2.419 179.098 176.870 -0.319 0.000 1.078 157 L CA 1.443 56.090 54.840 -0.321 0.000 0.749 157 L CB -0.793 40.951 42.059 -0.525 0.000 0.901 157 L HN 0.221 nan 8.230 nan 0.000 0.433 158 F N 0.588 120.373 119.950 -0.274 0.000 2.091 158 F HA -0.138 4.377 4.527 -0.021 0.000 0.299 158 F C 2.180 177.853 175.800 -0.211 0.000 1.103 158 F CA 1.883 59.741 58.000 -0.237 0.000 1.228 158 F CB -1.103 37.792 39.000 -0.176 0.000 0.984 158 F HN 0.126 nan 8.300 nan 0.000 0.477 159 G N -0.403 108.175 108.800 -0.370 0.000 2.440 159 G HA2 -0.219 3.728 3.960 -0.021 0.000 0.218 159 G HA3 -0.219 3.728 3.960 -0.021 0.000 0.218 159 G C 1.818 176.533 174.900 -0.308 0.000 1.154 159 G CA 0.968 45.855 45.100 -0.355 0.000 0.767 159 G HN 0.676 nan 8.290 nan 0.000 0.552 160 A N 0.340 122.938 122.820 -0.370 0.000 1.930 160 A HA 0.162 4.470 4.320 -0.021 0.000 0.217 160 A C 2.416 179.841 177.584 -0.266 0.000 1.175 160 A CA 1.174 53.059 52.037 -0.254 0.000 0.627 160 A CB -0.288 18.567 19.000 -0.242 0.000 0.815 160 A HN 0.362 nan 8.150 nan 0.000 0.443 161 L N -1.104 119.850 121.223 -0.449 0.000 2.131 161 L HA -0.053 4.275 4.340 -0.021 0.000 0.206 161 L C 3.023 179.543 176.870 -0.584 0.000 1.087 161 L CA 0.775 55.317 54.840 -0.496 0.000 0.767 161 L CB -0.591 41.117 42.059 -0.584 0.000 0.917 161 L HN 0.397 nan 8.230 nan 0.000 0.441 162 A N 0.481 122.896 122.820 -0.676 0.000 1.978 162 A HA -0.166 4.141 4.320 -0.021 0.000 0.220 162 A C 2.110 179.470 177.584 -0.373 0.000 1.170 162 A CA 1.993 53.642 52.037 -0.648 0.000 0.636 162 A CB -0.789 17.678 19.000 -0.888 0.000 0.810 162 A HN 0.356 nan 8.150 nan 0.000 0.448 163 V N -3.483 116.285 119.914 -0.244 0.000 3.649 163 V HA 0.112 4.220 4.120 -0.021 0.000 0.275 163 V C 1.580 177.622 176.094 -0.087 0.000 1.281 163 V CA 1.031 63.246 62.300 -0.141 0.000 1.143 163 V CB -0.508 31.266 31.823 -0.082 0.000 0.892 163 V HN 0.416 nan 8.190 nan 0.000 0.441 164 K N 1.349 121.695 120.400 -0.090 0.000 2.002 164 K HA -0.051 4.257 4.320 -0.021 0.000 0.209 164 K C -0.024 176.602 176.600 0.042 0.000 1.048 164 K CA 2.100 58.396 56.287 0.015 0.000 0.930 164 K CB -1.334 31.225 32.500 0.100 0.000 0.714 164 K HN 0.480 nan 8.250 nan 0.000 0.438 165 P HA -0.142 nan 4.420 nan 0.000 0.220 165 P C 1.312 178.623 177.300 0.019 0.000 1.148 165 P CA 1.354 64.493 63.100 0.065 0.000 0.803 165 P CB -0.000 31.755 31.700 0.092 0.000 0.782 166 S N -1.149 114.542 115.700 -0.014 0.000 2.442 166 S HA 0.002 4.459 4.470 -0.021 0.000 0.236 166 S C 1.880 176.467 174.600 -0.021 0.000 1.007 166 S CA 1.139 59.322 58.200 -0.029 0.000 0.965 166 S CB -1.579 61.584 63.200 -0.062 0.000 0.773 166 S HN 0.301 nan 8.310 nan 0.000 0.504 167 G N 0.444 109.238 108.800 -0.010 0.000 2.159 167 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.256 167 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.256 167 G C -0.068 174.823 174.900 -0.015 0.000 0.977 167 G CA 0.508 45.606 45.100 -0.004 0.000 0.652 167 G HN 0.589 nan 8.290 nan 0.000 0.531 168 L N 1.162 122.366 121.223 -0.032 0.000 2.352 168 L HA 0.687 5.014 4.340 -0.021 0.000 0.269 168 L C 1.334 178.183 176.870 -0.034 0.000 1.034 168 L CA -0.479 54.334 54.840 -0.045 0.000 0.806 168 L CB 1.671 43.681 42.059 -0.080 0.000 1.244 168 L HN 0.341 nan 8.230 nan 0.000 0.447 169 S N -0.068 115.615 115.700 -0.029 0.000 2.608 169 S HA 0.099 4.557 4.470 -0.021 0.000 0.261 169 S C 0.816 175.409 174.600 -0.011 0.000 1.314 169 S CA -0.355 57.849 58.200 0.005 0.000 0.992 169 S CB 0.539 63.745 63.200 0.009 0.000 0.935 169 S HN 0.549 nan 8.310 nan 0.000 0.564 170 F N 1.065 120.958 119.950 -0.096 0.000 2.095 170 F HA -0.085 4.429 4.527 -0.021 0.000 0.298 170 F C 2.526 178.234 175.800 -0.154 0.000 1.104 170 F CA 2.227 60.148 58.000 -0.132 0.000 1.232 170 F CB -0.461 38.461 39.000 -0.130 0.000 0.987 170 F HN 0.947 nan 8.300 nan 0.000 0.475 171 E N -0.326 119.854 120.200 -0.034 0.000 2.058 171 E HA -0.342 3.996 4.350 -0.021 0.000 0.194 171 E C 2.231 178.694 176.600 -0.228 0.000 0.997 171 E CA 1.494 57.818 56.400 -0.126 0.000 0.801 171 E CB -0.306 29.395 29.700 0.002 0.000 0.746 171 E HN 0.451 nan 8.360 nan 0.000 0.450 172 Q N 0.406 120.113 119.800 -0.156 0.000 2.124 172 Q HA -0.117 4.211 4.340 -0.021 0.000 0.202 172 Q C 1.813 177.680 176.000 -0.221 0.000 0.977 172 Q CA 1.968 57.682 55.803 -0.148 0.000 0.850 172 Q CB -0.428 28.256 28.738 -0.090 0.000 0.901 172 Q HN 0.366 nan 8.270 nan 0.000 0.429 173 A N -0.142 122.508 122.820 -0.283 0.000 1.873 173 A HA -0.174 4.133 4.320 -0.021 0.000 0.215 173 A C 2.082 179.398 177.584 -0.447 0.000 1.186 173 A CA 1.786 53.629 52.037 -0.322 0.000 0.616 173 A CB -0.664 18.131 19.000 -0.342 0.000 0.823 173 A HN 0.517 nan 8.150 nan 0.000 0.442 174 M N -0.046 119.151 119.600 -0.672 0.000 2.086 174 M HA -0.205 4.262 4.480 -0.021 0.000 0.261 174 M C 2.154 177.902 176.300 -0.919 0.000 1.067 174 M CA 2.026 56.789 55.300 -0.895 0.000 1.116 174 M CB -0.595 31.311 32.600 -1.157 0.000 1.348 174 M HN 0.537 nan 8.290 nan 0.000 0.407 175 Q N -1.352 118.068 119.800 -0.633 0.000 2.020 175 Q HA -0.163 4.164 4.340 -0.021 0.000 0.202 175 Q C 1.954 177.837 176.000 -0.195 0.000 0.982 175 Q CA 2.290 57.904 55.803 -0.315 0.000 0.838 175 Q CB -0.553 28.120 28.738 -0.108 0.000 0.899 175 Q HN 0.526 nan 8.270 nan 0.000 0.423 176 T N 0.579 115.022 114.554 -0.186 0.000 2.821 176 T HA -0.075 4.262 4.350 -0.021 0.000 0.267 176 T C 1.636 176.269 174.700 -0.112 0.000 1.046 176 T CA 1.141 63.169 62.100 -0.120 0.000 1.139 176 T CB -0.043 68.760 68.868 -0.108 0.000 0.871 176 T HN 0.217 nan 8.240 nan 0.000 0.454 177 R N -0.262 120.141 120.500 -0.161 0.000 2.265 177 R HA 0.273 4.600 4.340 -0.021 0.000 0.194 177 R C 1.531 177.786 176.300 -0.075 0.000 0.931 177 R CA 0.255 56.287 56.100 -0.113 0.000 1.032 177 R CB 0.407 30.629 30.300 -0.130 0.000 0.980 177 R HN 0.236 nan 8.270 nan 0.000 0.497 178 V N -0.986 118.851 119.914 -0.128 0.000 3.278 178 V HA 0.023 4.130 4.120 -0.021 0.000 0.215 178 V C 1.431 177.613 176.094 0.148 0.000 1.287 178 V CA 0.368 62.675 62.300 0.012 0.000 1.302 178 V CB -0.364 31.442 31.823 -0.029 0.000 1.228 178 V HN -0.039 nan 8.190 nan 0.000 0.523 179 F N 1.544 121.433 119.950 -0.102 0.000 2.046 179 F HA -0.204 4.311 4.527 -0.021 0.000 0.297 179 F C 2.631 178.359 175.800 -0.120 0.000 1.123 179 F CA 1.795 59.697 58.000 -0.164 0.000 1.199 179 F CB -1.284 37.541 39.000 -0.292 0.000 0.972 179 F HN 0.195 nan 8.300 nan 0.000 0.474 180 Q N -0.242 119.615 119.800 0.094 0.000 2.030 180 Q HA -0.172 4.155 4.340 -0.021 0.000 0.204 180 Q C -0.292 175.725 176.000 0.027 0.000 0.986 180 Q CA 2.132 57.948 55.803 0.022 0.000 0.843 180 Q CB -1.467 27.267 28.738 -0.006 0.000 0.904 180 Q HN 0.257 nan 8.270 nan 0.000 0.420 181 P HA -0.148 nan 4.420 nan 0.000 0.218 181 P C 0.542 177.877 177.300 0.059 0.000 1.148 181 P CA 1.190 64.313 63.100 0.038 0.000 0.822 181 P CB 0.076 31.799 31.700 0.038 0.000 0.784 182 L N -2.174 119.108 121.223 0.099 0.000 2.592 182 L HA 0.158 4.486 4.340 -0.021 0.000 0.227 182 L C 0.170 177.088 176.870 0.079 0.000 1.127 182 L CA -0.020 54.892 54.840 0.120 0.000 0.884 182 L CB -0.528 41.671 42.059 0.233 0.000 1.065 182 L HN -0.127 nan 8.230 nan 0.000 0.457 183 K N 0.394 120.818 120.400 0.040 0.000 3.117 183 K HA -0.151 4.157 4.320 -0.021 0.000 0.269 183 K C -0.362 176.219 176.600 -0.031 0.000 1.098 183 K CA 0.676 56.964 56.287 0.001 0.000 0.785 183 K CB -2.012 30.495 32.500 0.012 0.000 1.242 183 K HN 0.241 nan 8.250 nan 0.000 0.491 184 L N 0.761 121.942 121.223 -0.070 0.000 2.422 184 L HA 0.181 4.508 4.340 -0.021 0.000 0.256 184 L C 0.834 177.462 176.870 -0.404 0.000 1.202 184 L CA -0.419 54.297 54.840 -0.206 0.000 1.119 184 L CB 0.213 42.118 42.059 -0.255 0.000 1.383 184 L HN 0.180 nan 8.230 nan 0.000 0.411 185 N N 0.034 118.545 118.700 -0.314 0.000 2.461 185 N HA -0.030 4.698 4.740 -0.021 0.000 0.188 185 N C 0.304 175.239 175.510 -0.959 0.000 1.134 185 N CA 0.558 53.307 53.050 -0.502 0.000 0.878 185 N CB 0.228 38.543 38.487 -0.288 0.000 0.972 185 N HN 0.564 nan 8.380 nan 0.000 0.456 186 H N -1.311 117.391 119.070 -0.612 0.000 2.651 186 H HA 0.304 4.847 4.556 -0.021 0.000 0.241 186 H C -0.623 174.140 175.328 -0.942 0.000 1.225 186 H CA -0.179 55.515 56.048 -0.590 0.000 0.942 186 H CB 0.456 30.136 29.762 -0.137 0.000 1.996 186 H HN -0.181 nan 8.280 nan 0.000 0.600 187 T N 0.608 114.270 114.554 -1.487 0.000 2.812 187 T HA 0.390 4.727 4.350 -0.021 0.000 0.282 187 T C -1.072 172.629 174.700 -1.666 0.000 0.990 187 T CA -0.640 60.605 62.100 -1.425 0.000 0.960 187 T CB 1.034 69.003 68.868 -1.498 0.000 0.948 187 T HN 0.273 nan 8.240 nan 0.000 0.438 188 W N 1.802 122.776 121.300 -0.544 0.000 3.107 188 W HA 0.596 5.245 4.660 -0.019 0.000 0.331 188 W C 0.497 176.894 176.519 -0.202 0.000 1.204 188 W CA -0.873 56.287 57.345 -0.308 0.000 1.184 188 W CB 0.868 30.157 29.460 -0.285 0.000 1.421 188 W HN 0.454 nan 8.180 nan 0.000 0.544 189 I N 1.189 121.863 120.570 0.174 0.000 2.731 189 I HA 0.017 4.175 4.170 -0.021 0.000 0.260 189 I C -0.106 176.029 176.117 0.030 0.000 1.138 189 I CA 0.658 62.009 61.300 0.084 0.000 1.461 189 I CB -0.017 38.048 38.000 0.107 0.000 1.128 189 I HN 0.387 nan 8.210 nan 0.000 0.438 190 N N -0.045 118.685 118.700 0.049 0.000 2.399 190 N HA 0.305 5.032 4.740 -0.021 0.000 0.280 190 N C -0.941 174.476 175.510 -0.156 0.000 1.008 190 N CA -0.355 52.666 53.050 -0.049 0.000 0.894 190 N CB 2.559 41.025 38.487 -0.036 0.000 1.273 190 N HN -0.230 nan 8.380 nan 0.000 0.486 191 V N 3.673 123.396 119.914 -0.317 0.000 2.479 191 V HA 0.201 4.308 4.120 -0.021 0.000 0.281 191 V C -1.792 173.972 176.094 -0.549 0.000 1.031 191 V CA -1.094 60.845 62.300 -0.602 0.000 1.038 191 V CB 0.229 31.625 31.823 -0.710 0.000 0.981 191 V HN 0.590 nan 8.190 nan 0.000 0.478 192 P HA 0.224 nan 4.420 nan 0.000 0.272 192 P C -2.047 175.026 177.300 -0.380 0.000 1.223 192 P CA -1.386 61.396 63.100 -0.531 0.000 0.784 192 P CB 0.203 31.492 31.700 -0.685 0.000 0.923 193 P HA -0.238 nan 4.420 nan 0.000 0.216 193 P C 1.187 178.397 177.300 -0.149 0.000 1.153 193 P CA 1.926 64.936 63.100 -0.151 0.000 0.858 193 P CB -0.348 31.292 31.700 -0.101 0.000 0.789 194 A N -0.206 122.511 122.820 -0.172 0.000 2.070 194 A HA -0.185 4.123 4.320 -0.021 0.000 0.220 194 A C 1.837 179.341 177.584 -0.134 0.000 1.159 194 A CA 1.488 53.448 52.037 -0.129 0.000 0.656 194 A CB -0.735 18.194 19.000 -0.119 0.000 0.800 194 A HN 0.140 nan 8.150 nan 0.000 0.453 195 E N -0.348 119.711 120.200 -0.235 0.000 2.472 195 E HA 0.006 4.344 4.350 -0.021 0.000 0.196 195 E C 1.251 177.768 176.600 -0.138 0.000 1.033 195 E CA 0.169 56.447 56.400 -0.202 0.000 0.886 195 E CB -0.191 29.257 29.700 -0.420 0.000 0.944 195 E HN 0.748 nan 8.360 nan 0.000 0.492 196 E N 1.534 121.662 120.200 -0.121 0.000 2.219 196 E HA -0.218 4.120 4.350 -0.021 0.000 0.198 196 E C 1.868 178.482 176.600 0.023 0.000 0.998 196 E CA 1.251 57.634 56.400 -0.028 0.000 0.818 196 E CB -0.183 29.507 29.700 -0.017 0.000 0.741 196 E HN 0.294 nan 8.360 nan 0.000 0.477 197 K N 0.247 120.655 120.400 0.013 0.000 2.362 197 K HA -0.098 4.210 4.320 -0.021 0.000 0.200 197 K C 0.987 177.614 176.600 0.046 0.000 1.046 197 K CA 1.466 57.775 56.287 0.038 0.000 0.952 197 K CB -0.047 32.471 32.500 0.029 0.000 0.753 197 K HN 0.043 nan 8.250 nan 0.000 0.466 198 N N -0.456 118.267 118.700 0.040 0.000 2.205 198 N HA 0.021 4.748 4.740 -0.021 0.000 0.201 198 N C -0.938 174.613 175.510 0.068 0.000 1.128 198 N CA -0.422 52.656 53.050 0.045 0.000 0.867 198 N CB 0.342 38.855 38.487 0.043 0.000 0.996 198 N HN 0.197 nan 8.380 nan 0.000 0.503 199 Y N 2.267 122.494 120.300 -0.121 0.000 2.584 199 Y HA 0.321 4.861 4.550 -0.017 0.000 0.351 199 Y C 0.420 176.222 175.900 -0.164 0.000 1.030 199 Y CA -1.337 56.649 58.100 -0.189 0.000 1.332 199 Y CB 0.179 38.456 38.460 -0.306 0.000 1.148 199 Y HN 0.007 nan 8.280 nan 0.000 0.528 200 A N 6.067 128.944 122.820 0.095 0.000 2.448 200 A HA 0.016 4.324 4.320 -0.021 0.000 0.239 200 A C -1.086 176.501 177.584 0.005 0.000 1.080 200 A CA -0.168 51.886 52.037 0.028 0.000 0.779 200 A CB 0.325 19.276 19.000 -0.082 0.000 1.026 200 A HN 0.935 nan 8.150 nan 0.000 0.499 201 W N -0.043 121.277 121.300 0.034 0.000 2.381 201 W HA 0.505 5.163 4.660 -0.004 0.000 0.329 201 W C 0.808 177.045 176.519 -0.470 0.000 1.157 201 W CA 0.331 57.484 57.345 -0.321 0.000 1.240 201 W CB 1.414 30.549 29.460 -0.542 0.000 1.199 201 W HN 0.935 nan 8.180 nan 0.000 0.579 202 G N 1.253 109.861 108.800 -0.320 0.000 2.451 202 G HA2 0.504 4.451 3.960 -0.021 0.000 0.303 202 G HA3 0.504 4.451 3.960 -0.021 0.000 0.303 202 G C -2.159 172.370 174.900 -0.619 0.000 1.166 202 G CA -0.443 44.183 45.100 -0.790 0.000 0.884 202 G HN 0.418 nan 8.290 nan 0.000 0.514 203 Y N -0.366 119.838 120.300 -0.160 0.000 2.338 203 Y HA 0.530 5.066 4.550 -0.023 0.000 0.333 203 Y C 0.423 176.312 175.900 -0.019 0.000 0.968 203 Y CA -0.784 57.282 58.100 -0.057 0.000 1.123 203 Y CB 2.308 40.741 38.460 -0.045 0.000 1.165 203 Y HN 0.519 nan 8.280 nan 0.000 0.452 204 R N 2.948 123.497 120.500 0.083 0.000 2.451 204 R HA 0.308 4.635 4.340 -0.021 0.000 0.307 204 R C -0.701 175.638 176.300 0.065 0.000 0.965 204 R CA -0.320 55.824 56.100 0.073 0.000 0.865 204 R CB 0.644 30.975 30.300 0.051 0.000 1.174 204 R HN 0.709 nan 8.270 nan 0.000 0.455 205 E N 2.889 123.129 120.200 0.067 0.000 2.389 205 E HA -0.229 4.108 4.350 -0.021 0.000 0.243 205 E C 0.567 177.198 176.600 0.051 0.000 1.154 205 E CA 1.399 57.827 56.400 0.047 0.000 0.723 205 E CB -1.515 28.203 29.700 0.030 0.000 1.261 205 E HN 1.185 nan 8.360 nan 0.000 0.390 206 G N -0.657 108.195 108.800 0.088 0.000 2.212 206 G HA2 -0.386 3.561 3.960 -0.021 0.000 0.266 206 G HA3 -0.386 3.561 3.960 -0.021 0.000 0.266 206 G C 0.285 175.272 174.900 0.146 0.000 0.978 206 G CA 0.986 46.146 45.100 0.100 0.000 0.632 206 G HN 0.330 nan 8.290 nan 0.000 0.537 207 K N 0.786 121.238 120.400 0.086 0.000 2.156 207 K HA 0.689 4.997 4.320 -0.021 0.000 0.271 207 K C 0.475 176.996 176.600 -0.132 0.000 0.995 207 K CA -0.026 56.256 56.287 -0.008 0.000 0.890 207 K CB 1.727 34.199 32.500 -0.046 0.000 1.073 207 K HN 0.455 nan 8.250 nan 0.000 0.454 208 A N 2.435 125.055 122.820 -0.334 0.000 2.454 208 A HA 0.390 4.698 4.320 -0.021 0.000 0.260 208 A C -0.067 177.274 177.584 -0.406 0.000 1.106 208 A CA -0.364 51.249 52.037 -0.707 0.000 0.780 208 A CB -0.207 18.191 19.000 -1.003 0.000 1.044 208 A HN 0.545 nan 8.150 nan 0.000 0.498 209 V N 0.926 120.735 119.914 -0.174 0.000 3.049 209 V HA 0.714 4.821 4.120 -0.021 0.000 0.309 209 V C -0.760 175.438 176.094 0.173 0.000 1.148 209 V CA -0.849 61.483 62.300 0.053 0.000 0.990 209 V CB 1.295 33.141 31.823 0.039 0.000 1.039 209 V HN 0.970 nan 8.190 nan 0.000 0.430 210 H N 0.317 119.544 119.070 0.262 0.000 2.797 210 H HA 0.701 5.247 4.556 -0.018 0.000 0.372 210 H C -0.532 174.900 175.328 0.173 0.000 1.168 210 H CA -0.914 55.221 56.048 0.146 0.000 1.163 210 H CB 2.283 31.999 29.762 -0.076 0.000 1.778 210 H HN 0.813 nan 8.280 nan 0.000 0.551 211 V N 2.146 122.257 119.914 0.327 0.000 2.763 211 V HA 0.023 4.130 4.120 -0.021 0.000 0.306 211 V C -0.254 175.964 176.094 0.207 0.000 1.059 211 V CA 0.404 62.849 62.300 0.242 0.000 1.138 211 V CB 0.831 32.799 31.823 0.241 0.000 0.940 211 V HN 0.745 nan 8.190 nan 0.000 0.489 212 S N 6.771 122.577 115.700 0.177 0.000 2.617 212 S HA 0.549 5.007 4.470 -0.021 0.000 0.283 212 S C -2.373 172.319 174.600 0.152 0.000 1.189 212 S CA -0.765 57.522 58.200 0.145 0.000 1.036 212 S CB 1.318 64.584 63.200 0.111 0.000 1.014 212 S HN 0.821 nan 8.310 nan 0.000 0.522 213 P HA 0.409 nan 4.420 nan 0.000 0.266 213 P C -0.214 177.145 177.300 0.098 0.000 1.195 213 P CA 0.080 63.232 63.100 0.086 0.000 0.768 213 P CB 0.365 32.097 31.700 0.053 0.000 0.838 214 G N 0.330 109.183 108.800 0.088 0.000 2.673 214 G HA2 0.552 4.500 3.960 -0.021 0.000 0.292 214 G HA3 0.552 4.500 3.960 -0.021 0.000 0.292 214 G C -1.382 173.530 174.900 0.019 0.000 1.450 214 G CA -0.486 44.670 45.100 0.094 0.000 0.837 214 G HN 0.542 nan 8.290 nan 0.000 0.505 215 A N 0.675 123.494 122.820 -0.002 0.000 2.511 215 A HA 0.544 4.852 4.320 -0.021 0.000 0.242 215 A C 1.421 178.967 177.584 -0.064 0.000 1.069 215 A CA 0.459 52.475 52.037 -0.034 0.000 0.763 215 A CB -0.374 18.598 19.000 -0.047 0.000 1.001 215 A HN 1.762 nan 8.150 nan 0.000 0.498 216 L N 0.436 121.592 121.223 -0.112 0.000 4.001 216 L HA -0.332 3.995 4.340 -0.021 0.000 0.413 216 L C 1.169 177.809 176.870 -0.383 0.000 1.185 216 L CA 0.654 55.371 54.840 -0.206 0.000 0.963 216 L CB -1.864 40.125 42.059 -0.115 0.000 1.976 216 L HN 0.998 nan 8.230 nan 0.000 0.939 217 D N 0.344 120.472 120.400 -0.452 0.000 2.097 217 D HA -0.165 4.463 4.640 -0.021 0.000 0.195 217 D C 1.990 177.840 176.300 -0.750 0.000 0.989 217 D CA 1.505 54.928 54.000 -0.963 0.000 0.827 217 D CB -0.170 40.320 40.800 -0.517 0.000 0.966 217 D HN 0.443 nan 8.370 nan 0.000 0.456 218 A N 0.927 123.502 122.820 -0.409 0.000 1.892 218 A HA -0.260 4.047 4.320 -0.021 0.000 0.218 218 A C 2.154 179.537 177.584 -0.335 0.000 1.188 218 A CA 2.214 54.101 52.037 -0.251 0.000 0.631 218 A CB -0.812 18.124 19.000 -0.107 0.000 0.822 218 A HN 0.241 nan 8.150 nan 0.000 0.447 219 E N -0.440 119.362 120.200 -0.664 0.000 2.150 219 E HA 0.102 4.439 4.350 -0.021 0.000 0.193 219 E C 1.969 178.397 176.600 -0.286 0.000 0.985 219 E CA 1.286 57.229 56.400 -0.762 0.000 0.814 219 E CB -0.244 28.917 29.700 -0.899 0.000 0.752 219 E HN 0.610 nan 8.360 nan 0.000 0.466 220 A N -0.431 122.224 122.820 -0.275 0.000 2.035 220 A HA 0.103 4.411 4.320 -0.021 0.000 0.208 220 A C 0.782 178.434 177.584 0.114 0.000 1.206 220 A CA 0.586 52.590 52.037 -0.054 0.000 0.773 220 A CB 0.033 19.055 19.000 0.037 0.000 0.878 220 A HN 0.408 nan 8.150 nan 0.000 0.469 221 Y N -4.278 116.043 120.300 0.034 0.000 2.998 221 Y HA 0.464 5.001 4.550 -0.021 0.000 0.264 221 Y C 0.791 176.719 175.900 0.047 0.000 1.092 221 Y CA -0.487 57.651 58.100 0.064 0.000 1.247 221 Y CB -0.420 38.083 38.460 0.072 0.000 1.283 221 Y HN -0.005 nan 8.280 nan 0.000 0.605 222 G N 0.847 109.596 108.800 -0.086 0.000 3.284 222 G HA2 0.396 4.343 3.960 -0.021 0.000 0.236 222 G HA3 0.396 4.343 3.960 -0.021 0.000 0.236 222 G C -0.318 174.574 174.900 -0.013 0.000 1.158 222 G CA 0.021 45.096 45.100 -0.043 0.000 0.774 222 G HN 0.117 nan 8.290 nan 0.000 0.545 223 V N 0.464 120.373 119.914 -0.008 0.000 2.567 223 V HA 0.447 4.554 4.120 -0.021 0.000 0.289 223 V C -0.263 175.760 176.094 -0.118 0.000 1.049 223 V CA -0.540 61.704 62.300 -0.093 0.000 0.969 223 V CB 1.521 33.221 31.823 -0.204 0.000 0.995 223 V HN 0.137 nan 8.190 nan 0.000 0.471 224 K N 2.246 122.539 120.400 -0.179 0.000 2.259 224 K HA 0.824 5.131 4.320 -0.021 0.000 0.252 224 K C -0.522 175.960 176.600 -0.196 0.000 0.936 224 K CA -0.253 55.924 56.287 -0.182 0.000 0.810 224 K CB 2.026 34.346 32.500 -0.299 0.000 1.143 224 K HN 0.719 nan 8.250 nan 0.000 0.427 225 S N -0.106 115.541 115.700 -0.087 0.000 2.615 225 S HA 0.593 5.051 4.470 -0.021 0.000 0.269 225 S C -1.309 173.345 174.600 0.090 0.000 1.161 225 S CA -0.730 57.410 58.200 -0.100 0.000 0.817 225 S CB 0.922 64.018 63.200 -0.173 0.000 1.131 225 S HN 0.687 nan 8.310 nan 0.000 0.467 226 T N 0.237 114.831 114.554 0.066 0.000 2.927 226 T HA 0.532 4.869 4.350 -0.021 0.000 0.281 226 T C 1.241 176.025 174.700 0.139 0.000 0.998 226 T CA -0.546 61.639 62.100 0.142 0.000 1.019 226 T CB 0.878 69.770 68.868 0.040 0.000 1.061 226 T HN 0.455 nan 8.240 nan 0.000 0.518 227 I N 0.720 121.387 120.570 0.161 0.000 2.454 227 I HA -0.053 4.104 4.170 -0.021 0.000 0.254 227 I C 2.292 178.500 176.117 0.151 0.000 1.156 227 I CA 1.457 62.858 61.300 0.168 0.000 1.433 227 I CB -0.567 37.552 38.000 0.198 0.000 1.082 227 I HN 0.813 nan 8.210 nan 0.000 0.432 228 E N -0.083 120.089 120.200 -0.045 0.000 2.046 228 E HA -0.206 4.132 4.350 -0.021 0.000 0.190 228 E C 1.679 178.326 176.600 0.077 0.000 0.982 228 E CA 1.372 57.724 56.400 -0.080 0.000 0.800 228 E CB -0.158 29.371 29.700 -0.286 0.000 0.756 228 E HN 0.467 nan 8.360 nan 0.000 0.449 229 D N 0.176 120.598 120.400 0.037 0.000 2.144 229 D HA -0.113 4.515 4.640 -0.021 0.000 0.200 229 D C 1.817 178.210 176.300 0.154 0.000 0.978 229 D CA 0.885 54.914 54.000 0.047 0.000 0.833 229 D CB 0.009 40.764 40.800 -0.075 0.000 0.961 229 D HN 0.063 nan 8.370 nan 0.000 0.470 230 M N 0.217 119.928 119.600 0.184 0.000 2.229 230 M HA 0.017 4.485 4.480 -0.021 0.000 0.264 230 M C 2.183 178.662 176.300 0.297 0.000 1.063 230 M CA 0.610 56.083 55.300 0.289 0.000 1.114 230 M CB -1.010 31.744 32.600 0.257 0.000 1.387 230 M HN -0.025 nan 8.290 nan 0.000 0.420 231 A N 0.057 123.029 122.820 0.253 0.000 1.933 231 A HA -0.150 4.158 4.320 -0.021 0.000 0.218 231 A C 2.363 180.027 177.584 0.133 0.000 1.175 231 A CA 1.361 53.514 52.037 0.193 0.000 0.628 231 A CB -0.547 18.609 19.000 0.259 0.000 0.814 231 A HN 0.431 nan 8.150 nan 0.000 0.444 232 R N -1.647 118.952 120.500 0.166 0.000 2.092 232 R HA -0.150 4.178 4.340 -0.021 0.000 0.231 232 R C 2.146 178.557 176.300 0.185 0.000 1.119 232 R CA 1.295 57.474 56.100 0.130 0.000 0.970 232 R CB -0.346 30.031 30.300 0.129 0.000 0.864 232 R HN 0.878 nan 8.270 nan 0.000 0.440 233 W N 0.888 122.213 121.300 0.042 0.000 2.358 233 W HA -0.194 4.454 4.660 -0.020 0.000 0.303 233 W C 1.484 177.951 176.519 -0.087 0.000 1.208 233 W CA 1.049 58.418 57.345 0.039 0.000 1.274 233 W CB 0.008 29.550 29.460 0.136 0.000 1.138 233 W HN -0.124 nan 8.180 nan 0.000 0.515 234 V N 1.403 121.272 119.914 -0.075 0.000 2.295 234 V HA -0.346 3.761 4.120 -0.021 0.000 0.246 234 V C 2.400 178.165 176.094 -0.549 0.000 1.049 234 V CA 2.293 64.331 62.300 -0.437 0.000 1.024 234 V CB -1.027 30.669 31.823 -0.212 0.000 0.648 234 V HN 0.242 nan 8.190 nan 0.000 0.447 235 Q N -0.269 119.359 119.800 -0.286 0.000 2.096 235 Q HA -0.195 4.133 4.340 -0.021 0.000 0.204 235 Q C 2.470 178.290 176.000 -0.300 0.000 0.982 235 Q CA 2.022 57.670 55.803 -0.258 0.000 0.850 235 Q CB -0.274 28.384 28.738 -0.133 0.000 0.901 235 Q HN 0.616 nan 8.270 nan 0.000 0.422 236 S N 0.847 116.384 115.700 -0.272 0.000 2.368 236 S HA -0.083 4.374 4.470 -0.021 0.000 0.224 236 S C 1.522 175.867 174.600 -0.426 0.000 1.029 236 S CA 0.939 58.984 58.200 -0.259 0.000 0.988 236 S CB -0.176 62.945 63.200 -0.132 0.000 0.838 236 S HN 0.382 nan 8.310 nan 0.000 0.462 237 N N 1.041 119.309 118.700 -0.720 0.000 2.409 237 N HA 0.132 4.860 4.740 -0.021 0.000 0.179 237 N C 1.556 176.565 175.510 -0.835 0.000 1.032 237 N CA 0.446 52.979 53.050 -0.862 0.000 0.898 237 N CB -0.094 37.620 38.487 -1.288 0.000 0.971 237 N HN 0.333 nan 8.380 nan 0.000 0.441 238 L N 0.583 121.306 121.223 -0.832 0.000 2.072 238 L HA -0.019 4.308 4.340 -0.021 0.000 0.205 238 L C 0.572 177.259 176.870 -0.304 0.000 1.079 238 L CA 1.124 55.639 54.840 -0.542 0.000 0.752 238 L CB 0.130 41.914 42.059 -0.458 0.000 0.906 238 L HN -0.074 nan 8.230 nan 0.000 0.436 239 K N -0.168 120.067 120.400 -0.276 0.000 2.762 239 K HA 0.202 4.509 4.320 -0.021 0.000 0.180 239 K C -1.899 174.606 176.600 -0.158 0.000 1.067 239 K CA -1.190 54.987 56.287 -0.182 0.000 0.973 239 K CB 1.201 33.612 32.500 -0.149 0.000 1.290 239 K HN -0.058 nan 8.250 nan 0.000 0.604 240 P HA -0.162 nan 4.420 nan 0.000 0.223 240 P C 1.070 178.323 177.300 -0.078 0.000 1.144 240 P CA 0.890 63.919 63.100 -0.118 0.000 0.783 240 P CB 0.317 31.952 31.700 -0.108 0.000 0.771 241 L N -0.308 120.870 121.223 -0.076 0.000 2.275 241 L HA -0.090 4.238 4.340 -0.021 0.000 0.215 241 L C 1.741 178.581 176.870 -0.050 0.000 1.119 241 L CA 1.197 56.004 54.840 -0.056 0.000 0.790 241 L CB -0.787 41.239 42.059 -0.055 0.000 0.919 241 L HN -0.082 nan 8.230 nan 0.000 0.443 242 D N 0.092 120.456 120.400 -0.059 0.000 2.347 242 D HA 0.083 4.710 4.640 -0.021 0.000 0.215 242 D C 0.765 177.042 176.300 -0.037 0.000 0.976 242 D CA 0.581 54.551 54.000 -0.050 0.000 0.884 242 D CB 0.101 40.865 40.800 -0.060 0.000 0.915 242 D HN 0.233 nan 8.370 nan 0.000 0.526 243 I N 1.578 122.127 120.570 -0.036 0.000 2.441 243 I HA 0.007 4.165 4.170 -0.021 0.000 0.287 243 I C 1.403 177.512 176.117 -0.012 0.000 1.049 243 I CA -0.372 60.917 61.300 -0.018 0.000 1.381 243 I CB 0.920 38.912 38.000 -0.013 0.000 1.409 243 I HN -0.199 nan 8.210 nan 0.000 0.523 244 N N 3.875 122.571 118.700 -0.006 0.000 2.250 244 N HA -0.072 4.656 4.740 -0.021 0.000 0.181 244 N C 0.147 175.656 175.510 -0.002 0.000 1.017 244 N CA 0.795 53.842 53.050 -0.005 0.000 0.866 244 N CB -0.026 38.459 38.487 -0.004 0.000 0.985 244 N HN 0.549 nan 8.380 nan 0.000 0.429 245 E N 1.558 121.760 120.200 0.004 0.000 2.328 245 E HA 0.052 4.389 4.350 -0.021 0.000 0.265 245 E C 0.844 177.447 176.600 0.005 0.000 1.057 245 E CA 0.114 56.517 56.400 0.005 0.000 0.916 245 E CB 0.714 30.420 29.700 0.010 0.000 0.993 245 E HN 0.153 nan 8.360 nan 0.000 0.446 246 K N 1.335 121.736 120.400 0.002 0.000 2.001 246 K HA -0.212 4.096 4.320 -0.021 0.000 0.214 246 K C 1.995 178.599 176.600 0.007 0.000 1.050 246 K CA 2.072 58.360 56.287 0.002 0.000 0.934 246 K CB -0.351 32.149 32.500 0.000 0.000 0.718 246 K HN 0.641 nan 8.250 nan 0.000 0.443 247 T N 0.276 114.835 114.554 0.009 0.000 2.833 247 T HA -0.117 4.221 4.350 -0.021 0.000 0.269 247 T C 1.832 176.546 174.700 0.024 0.000 1.054 247 T CA 0.926 63.035 62.100 0.015 0.000 1.135 247 T CB -0.203 68.671 68.868 0.010 0.000 0.869 247 T HN 0.046 nan 8.240 nan 0.000 0.466 248 L N 1.245 122.484 121.223 0.026 0.000 2.072 248 L HA 0.105 4.433 4.340 -0.021 0.000 0.205 248 L C 2.778 179.670 176.870 0.038 0.000 1.079 248 L CA 1.788 56.654 54.840 0.044 0.000 0.752 248 L CB -1.126 40.964 42.059 0.051 0.000 0.906 248 L HN 0.415 nan 8.230 nan 0.000 0.436 249 Q N -0.919 118.891 119.800 0.017 0.000 2.096 249 Q HA -0.287 4.040 4.340 -0.021 0.000 0.204 249 Q C 2.190 178.192 176.000 0.004 0.000 0.982 249 Q CA 2.189 57.991 55.803 -0.001 0.000 0.850 249 Q CB -0.113 28.619 28.738 -0.009 0.000 0.901 249 Q HN 0.652 nan 8.270 nan 0.000 0.422 250 Q N -0.623 119.186 119.800 0.014 0.000 2.079 250 Q HA -0.079 4.248 4.340 -0.021 0.000 0.200 250 Q C 2.043 178.070 176.000 0.044 0.000 0.974 250 Q CA 1.298 57.114 55.803 0.021 0.000 0.840 250 Q CB -0.275 28.477 28.738 0.022 0.000 0.898 250 Q HN 0.591 nan 8.270 nan 0.000 0.430 251 G N 0.827 109.661 108.800 0.057 0.000 2.440 251 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.218 251 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.218 251 G C 1.374 176.340 174.900 0.109 0.000 1.154 251 G CA 0.826 45.980 45.100 0.090 0.000 0.767 251 G HN 0.262 nan 8.290 nan 0.000 0.552 252 I N 0.250 120.867 120.570 0.078 0.000 2.226 252 I HA -0.201 3.957 4.170 -0.021 0.000 0.245 252 I C 3.060 179.207 176.117 0.051 0.000 1.100 252 I CA 1.010 62.345 61.300 0.058 0.000 1.374 252 I CB -0.207 37.769 38.000 -0.040 0.000 1.057 252 I HN 0.187 nan 8.210 nan 0.000 0.413 253 Q N 0.531 120.346 119.800 0.025 0.000 2.050 253 Q HA -0.184 4.144 4.340 -0.021 0.000 0.202 253 Q C 2.452 178.483 176.000 0.052 0.000 0.980 253 Q CA 1.481 57.292 55.803 0.012 0.000 0.840 253 Q CB -0.345 28.390 28.738 -0.004 0.000 0.898 253 Q HN 0.552 nan 8.270 nan 0.000 0.424 254 L N 0.165 121.442 121.223 0.090 0.000 2.131 254 L HA -0.155 4.172 4.340 -0.021 0.000 0.210 254 L C 2.407 179.423 176.870 0.244 0.000 1.092 254 L CA 0.965 55.895 54.840 0.149 0.000 0.759 254 L CB -0.563 41.590 42.059 0.157 0.000 0.903 254 L HN 0.144 nan 8.230 nan 0.000 0.435 255 A N -0.909 122.055 122.820 0.240 0.000 2.066 255 A HA -0.156 4.152 4.320 -0.021 0.000 0.218 255 A C 2.010 179.815 177.584 0.369 0.000 1.157 255 A CA 1.003 53.237 52.037 0.329 0.000 0.670 255 A CB -0.216 19.010 19.000 0.376 0.000 0.804 255 A HN 0.487 nan 8.150 nan 0.000 0.453 256 Q N 0.083 120.017 119.800 0.224 0.000 2.280 256 Q HA 0.191 4.519 4.340 -0.021 0.000 0.201 256 Q C -0.183 175.838 176.000 0.036 0.000 0.890 256 Q CA -0.323 55.556 55.803 0.126 0.000 0.947 256 Q CB 0.417 29.151 28.738 -0.006 0.000 1.081 256 Q HN 0.496 nan 8.270 nan 0.000 0.502 257 S N 0.878 116.582 115.700 0.008 0.000 2.593 257 S HA 0.261 4.719 4.470 -0.021 0.000 0.269 257 S C 0.061 174.453 174.600 -0.345 0.000 1.334 257 S CA -0.286 57.760 58.200 -0.256 0.000 1.015 257 S CB 0.646 63.565 63.200 -0.468 0.000 0.912 257 S HN 0.235 nan 8.310 nan 0.000 0.541 258 R N 1.343 121.607 120.500 -0.393 0.000 2.198 258 R HA 0.255 4.583 4.340 -0.021 0.000 0.339 258 R C -0.383 175.716 176.300 -0.334 0.000 1.020 258 R CA -0.164 55.812 56.100 -0.206 0.000 0.864 258 R CB 0.382 30.554 30.300 -0.214 0.000 1.105 258 R HN 0.686 nan 8.270 nan 0.000 0.463 259 Y N 0.712 121.003 120.300 -0.016 0.000 2.436 259 Y HA 0.124 4.662 4.550 -0.021 0.000 0.288 259 Y C 0.135 175.693 175.900 -0.569 0.000 1.112 259 Y CA 0.364 58.284 58.100 -0.301 0.000 1.220 259 Y CB 0.496 38.795 38.460 -0.268 0.000 1.073 259 Y HN 0.466 nan 8.280 nan 0.000 0.552 260 W N -0.416 121.048 121.300 0.274 0.000 3.167 260 W HA 0.552 5.200 4.660 -0.020 0.000 0.324 260 W C -0.949 175.674 176.519 0.172 0.000 1.230 260 W CA -1.069 56.393 57.345 0.194 0.000 1.184 260 W CB 1.042 30.598 29.460 0.160 0.000 1.414 260 W HN -0.458 nan 8.180 nan 0.000 0.551 261 Q N 1.280 121.276 119.800 0.326 0.000 2.353 261 Q HA 0.678 5.005 4.340 -0.021 0.000 0.268 261 Q C -1.278 174.734 176.000 0.020 0.000 1.045 261 Q CA -0.475 55.351 55.803 0.038 0.000 0.811 261 Q CB 2.460 31.145 28.738 -0.087 0.000 1.305 261 Q HN 0.454 nan 8.270 nan 0.000 0.447 262 T N 2.579 117.094 114.554 -0.065 0.000 3.031 262 T HA 0.614 4.951 4.350 -0.021 0.000 0.305 262 T C 0.243 174.888 174.700 -0.092 0.000 0.985 262 T CA 0.738 62.810 62.100 -0.046 0.000 1.008 262 T CB 0.633 69.496 68.868 -0.009 0.000 1.005 262 T HN 1.081 nan 8.240 nan 0.000 0.444 263 G N 5.274 114.020 108.800 -0.091 0.000 2.550 263 G HA2 -0.270 3.677 3.960 -0.021 0.000 0.277 263 G HA3 -0.270 3.677 3.960 -0.021 0.000 0.277 263 G C 0.274 175.086 174.900 -0.147 0.000 1.190 263 G CA 0.666 45.709 45.100 -0.094 0.000 0.971 263 G HN 1.023 nan 8.290 nan 0.000 0.559 264 D N 0.012 120.332 120.400 -0.133 0.000 2.388 264 D HA 0.282 4.910 4.640 -0.021 0.000 0.221 264 D C 1.015 177.197 176.300 -0.197 0.000 1.133 264 D CA 0.147 54.052 54.000 -0.157 0.000 0.831 264 D CB 0.108 40.858 40.800 -0.083 0.000 0.962 264 D HN 0.509 nan 8.370 nan 0.000 0.502 265 M N 0.948 120.421 119.600 -0.212 0.000 2.404 265 M HA 0.381 4.848 4.480 -0.021 0.000 0.338 265 M C -1.799 174.369 176.300 -0.221 0.000 1.150 265 M CA -0.579 54.665 55.300 -0.093 0.000 1.016 265 M CB 1.694 34.331 32.600 0.062 0.000 1.672 265 M HN -0.167 nan 8.290 nan 0.000 0.448 266 Y N 1.863 122.269 120.300 0.176 0.000 2.393 266 Y HA 0.404 4.941 4.550 -0.021 0.000 0.341 266 Y C -0.185 175.872 175.900 0.261 0.000 0.988 266 Y CA -0.667 57.549 58.100 0.194 0.000 1.078 266 Y CB 1.528 40.069 38.460 0.134 0.000 1.203 266 Y HN 0.572 nan 8.280 nan 0.000 0.453 267 Q N 1.881 121.960 119.800 0.466 0.000 2.274 267 Q HA 0.582 4.909 4.340 -0.021 0.000 0.256 267 Q C -0.070 176.229 176.000 0.498 0.000 0.927 267 Q CA -0.198 55.882 55.803 0.463 0.000 0.939 267 Q CB 1.211 30.236 28.738 0.479 0.000 1.201 267 Q HN 0.899 nan 8.270 nan 0.000 0.426 268 G N 2.679 111.741 108.800 0.438 0.000 2.857 268 G HA2 0.512 4.460 3.960 -0.021 0.000 0.217 268 G HA3 0.512 4.460 3.960 -0.021 0.000 0.217 268 G C -1.005 174.061 174.900 0.276 0.000 1.357 268 G CA -0.858 44.527 45.100 0.475 0.000 1.033 268 G HN 0.588 nan 8.290 nan 0.000 0.571 269 L N 1.290 122.649 121.223 0.226 0.000 2.288 269 L HA 0.454 4.781 4.340 -0.021 0.000 0.283 269 L C 1.352 178.269 176.870 0.078 0.000 1.072 269 L CA 0.474 55.317 54.840 0.005 0.000 0.862 269 L CB 0.375 42.429 42.059 -0.010 0.000 1.245 269 L HN 1.065 nan 8.230 nan 0.000 0.432 270 G N 2.118 110.937 108.800 0.033 0.000 4.526 270 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.217 270 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.217 270 G C 0.029 174.983 174.900 0.090 0.000 1.428 270 G CA -0.218 44.899 45.100 0.028 0.000 0.928 270 G HN 0.501 nan 8.290 nan 0.000 0.639 271 W N 2.307 123.735 121.300 0.214 0.000 2.123 271 W HA 0.545 5.193 4.660 -0.020 0.000 0.351 271 W C 0.911 177.575 176.519 0.243 0.000 1.292 271 W CA 0.110 57.577 57.345 0.203 0.000 1.263 271 W CB 0.310 29.858 29.460 0.147 0.000 1.165 271 W HN 0.372 nan 8.180 nan 0.000 0.590 272 E N 1.050 121.595 120.200 0.576 0.000 2.288 272 E HA 0.542 4.879 4.350 -0.021 0.000 0.268 272 E C -0.930 175.966 176.600 0.493 0.000 0.885 272 E CA -1.147 55.557 56.400 0.506 0.000 0.767 272 E CB 1.895 31.886 29.700 0.484 0.000 1.220 272 E HN 0.156 nan 8.360 nan 0.000 0.427 273 M N 1.804 121.646 119.600 0.403 0.000 2.619 273 M HA 0.512 4.979 4.480 -0.021 0.000 0.297 273 M C -1.544 174.980 176.300 0.373 0.000 1.229 273 M CA -0.425 55.056 55.300 0.303 0.000 0.860 273 M CB 1.757 34.465 32.600 0.180 0.000 1.741 273 M HN 0.309 nan 8.290 nan 0.000 0.462 274 L N 0.271 121.678 121.223 0.306 0.000 2.393 274 L HA 0.535 4.863 4.340 -0.021 0.000 0.260 274 L C -0.846 176.190 176.870 0.277 0.000 1.002 274 L CA -0.678 54.347 54.840 0.309 0.000 0.818 274 L CB 1.940 44.092 42.059 0.154 0.000 1.369 274 L HN 0.545 nan 8.230 nan 0.000 0.412 275 D N 0.943 121.498 120.400 0.258 0.000 2.414 275 D HA -0.006 4.621 4.640 -0.021 0.000 0.242 275 D C -0.963 175.467 176.300 0.215 0.000 1.129 275 D CA 0.227 54.339 54.000 0.187 0.000 0.885 275 D CB 1.168 42.049 40.800 0.135 0.000 1.198 275 D HN 0.362 nan 8.370 nan 0.000 0.437 276 W N 4.583 125.930 121.300 0.078 0.000 2.520 276 W HA 0.298 4.945 4.660 -0.021 0.000 0.323 276 W C -2.345 174.217 176.519 0.073 0.000 1.062 276 W CA -1.864 55.544 57.345 0.106 0.000 1.215 276 W CB 1.214 30.754 29.460 0.133 0.000 1.340 276 W HN 0.233 nan 8.180 nan 0.000 0.516 277 P HA 0.119 nan 4.420 nan 0.000 0.271 277 P C -0.390 176.562 177.300 -0.580 0.000 1.218 277 P CA 0.082 62.364 63.100 -1.362 0.000 0.780 277 P CB 1.633 32.725 31.700 -1.012 0.000 0.901 278 V N -0.298 119.308 119.914 -0.513 0.000 2.975 278 V HA 0.463 4.570 4.120 -0.021 0.000 0.318 278 V C 0.113 175.944 176.094 -0.438 0.000 1.077 278 V CA -1.165 60.949 62.300 -0.309 0.000 1.000 278 V CB 1.347 33.015 31.823 -0.259 0.000 1.066 278 V HN 0.687 nan 8.190 nan 0.000 0.452 279 N N 3.099 121.562 118.700 -0.396 0.000 2.420 279 N HA 0.331 5.058 4.740 -0.021 0.000 0.249 279 N C -1.445 173.703 175.510 -0.604 0.000 1.033 279 N CA -1.724 51.063 53.050 -0.438 0.000 0.944 279 N CB 1.751 40.063 38.487 -0.290 0.000 1.113 279 N HN 0.590 nan 8.380 nan 0.000 0.502 280 P HA -0.201 nan 4.420 nan 0.000 0.216 280 P C 0.304 177.237 177.300 -0.611 0.000 1.154 280 P CA 1.379 63.798 63.100 -1.135 0.000 0.865 280 P CB 0.300 30.894 31.700 -1.842 0.000 0.789 281 D N -0.794 119.337 120.400 -0.448 0.000 2.218 281 D HA -0.093 4.535 4.640 -0.021 0.000 0.204 281 D C 2.217 178.378 176.300 -0.231 0.000 0.976 281 D CA 0.960 54.792 54.000 -0.280 0.000 0.853 281 D CB -0.558 40.114 40.800 -0.212 0.000 0.939 281 D HN 0.167 nan 8.370 nan 0.000 0.481 282 S N 0.075 115.619 115.700 -0.260 0.000 2.357 282 S HA -0.073 4.384 4.470 -0.021 0.000 0.221 282 S C 2.089 176.588 174.600 -0.169 0.000 1.031 282 S CA 0.779 58.863 58.200 -0.193 0.000 0.982 282 S CB -0.118 62.968 63.200 -0.191 0.000 0.853 282 S HN 0.384 nan 8.310 nan 0.000 0.458 283 I N -0.850 119.575 120.570 -0.242 0.000 2.500 283 I HA 0.028 4.186 4.170 -0.021 0.000 0.252 283 I C 2.041 178.108 176.117 -0.083 0.000 1.142 283 I CA 0.985 62.193 61.300 -0.153 0.000 1.451 283 I CB -0.538 37.258 38.000 -0.339 0.000 1.093 283 I HN 0.229 nan 8.210 nan 0.000 0.430 284 I N 2.169 122.642 120.570 -0.161 0.000 2.133 284 I HA -0.229 3.929 4.170 -0.021 0.000 0.238 284 I C 2.338 178.403 176.117 -0.087 0.000 1.074 284 I CA 1.492 62.723 61.300 -0.114 0.000 1.342 284 I CB -0.667 37.250 38.000 -0.139 0.000 1.053 284 I HN 0.275 nan 8.210 nan 0.000 0.404 285 N N 1.181 119.823 118.700 -0.097 0.000 2.223 285 N HA -0.112 4.615 4.740 -0.021 0.000 0.185 285 N C 1.875 177.350 175.510 -0.059 0.000 1.016 285 N CA 1.546 54.550 53.050 -0.076 0.000 0.863 285 N CB -0.702 37.736 38.487 -0.080 0.000 0.983 285 N HN 0.441 nan 8.380 nan 0.000 0.429 286 G N 0.587 109.356 108.800 -0.051 0.000 2.471 286 G HA2 -0.213 3.735 3.960 -0.021 0.000 0.219 286 G HA3 -0.213 3.735 3.960 -0.021 0.000 0.219 286 G C 1.658 176.550 174.900 -0.012 0.000 1.125 286 G CA 1.177 46.263 45.100 -0.022 0.000 0.775 286 G HN 0.507 nan 8.290 nan 0.000 0.548 287 S N -0.189 115.502 115.700 -0.014 0.000 2.461 287 S HA -0.017 4.441 4.470 -0.021 0.000 0.228 287 S C 0.902 175.455 174.600 -0.080 0.000 1.005 287 S CA 0.203 58.379 58.200 -0.040 0.000 0.942 287 S CB -0.089 63.077 63.200 -0.058 0.000 0.776 287 S HN 0.300 nan 8.310 nan 0.000 0.514 288 D N 2.125 122.484 120.400 -0.069 0.000 2.488 288 D HA 0.036 4.663 4.640 -0.021 0.000 0.238 288 D C 0.493 176.750 176.300 -0.072 0.000 1.138 288 D CA 0.109 54.068 54.000 -0.068 0.000 0.873 288 D CB 0.468 41.237 40.800 -0.053 0.000 1.183 288 D HN 0.099 nan 8.370 nan 0.000 0.458 289 N N 3.207 121.863 118.700 -0.073 0.000 2.348 289 N HA -0.150 4.578 4.740 -0.021 0.000 0.185 289 N C 1.278 176.757 175.510 -0.051 0.000 1.019 289 N CA 0.765 53.771 53.050 -0.074 0.000 0.880 289 N CB 0.030 38.483 38.487 -0.056 0.000 0.965 289 N HN 0.516 nan 8.380 nan 0.000 0.437 290 K N 0.111 120.488 120.400 -0.039 0.000 2.209 290 K HA -0.011 4.297 4.320 -0.021 0.000 0.204 290 K C 1.639 178.222 176.600 -0.029 0.000 1.048 290 K CA 0.775 57.046 56.287 -0.026 0.000 0.940 290 K CB 0.217 32.703 32.500 -0.023 0.000 0.729 290 K HN 0.246 nan 8.250 nan 0.000 0.451 291 I N -0.662 119.884 120.570 -0.041 0.000 3.194 291 I HA -0.011 4.146 4.170 -0.021 0.000 0.271 291 I C 2.242 178.328 176.117 -0.051 0.000 1.150 291 I CA 0.246 61.522 61.300 -0.040 0.000 1.440 291 I CB -0.099 37.876 38.000 -0.040 0.000 1.276 291 I HN -0.013 nan 8.210 nan 0.000 0.457 292 A N 1.231 124.004 122.820 -0.080 0.000 1.948 292 A HA -0.144 4.163 4.320 -0.021 0.000 0.220 292 A C 2.081 179.572 177.584 -0.156 0.000 1.177 292 A CA 1.590 53.544 52.037 -0.138 0.000 0.636 292 A CB -0.733 18.143 19.000 -0.208 0.000 0.815 292 A HN 0.443 nan 8.150 nan 0.000 0.449 293 L N -1.096 120.069 121.223 -0.096 0.000 2.607 293 L HA 0.274 4.602 4.340 -0.021 0.000 0.228 293 L C 1.134 178.019 176.870 0.024 0.000 1.123 293 L CA -0.119 54.705 54.840 -0.026 0.000 0.890 293 L CB -0.297 41.758 42.059 -0.007 0.000 1.103 293 L HN 0.364 nan 8.230 nan 0.000 0.468 294 A N 0.810 123.632 122.820 0.004 0.000 2.351 294 A HA 0.644 4.952 4.320 -0.021 0.000 0.257 294 A C 0.430 178.023 177.584 0.015 0.000 1.087 294 A CA -0.168 51.879 52.037 0.018 0.000 0.798 294 A CB 0.436 19.434 19.000 -0.005 0.000 1.033 294 A HN 0.206 nan 8.150 nan 0.000 0.488 295 A N 2.472 125.308 122.820 0.027 0.000 2.409 295 A HA 0.592 4.900 4.320 -0.021 0.000 0.267 295 A C 0.231 177.719 177.584 -0.160 0.000 1.127 295 A CA -0.271 51.731 52.037 -0.057 0.000 0.795 295 A CB 0.057 19.067 19.000 0.016 0.000 1.061 295 A HN 0.687 nan 8.150 nan 0.000 0.502 296 R N 2.800 123.172 120.500 -0.213 0.000 2.621 296 R HA 0.499 4.826 4.340 -0.021 0.000 0.284 296 R C -3.137 173.016 176.300 -0.245 0.000 0.998 296 R CA -2.280 53.706 56.100 -0.189 0.000 0.895 296 R CB 1.939 32.179 30.300 -0.101 0.000 1.195 296 R HN 0.522 nan 8.270 nan 0.000 0.450 297 P HA 0.107 nan 4.420 nan 0.000 0.272 297 P C -0.259 176.971 177.300 -0.118 0.000 1.223 297 P CA -0.214 62.760 63.100 -0.211 0.000 0.784 297 P CB 0.862 32.466 31.700 -0.160 0.000 0.923 298 V N -1.005 118.859 119.914 -0.084 0.000 2.914 298 V HA 0.603 4.711 4.120 -0.021 0.000 0.314 298 V C -0.309 175.888 176.094 0.172 0.000 1.084 298 V CA -1.216 61.109 62.300 0.042 0.000 0.963 298 V CB 2.065 33.903 31.823 0.024 0.000 1.025 298 V HN 0.464 nan 8.190 nan 0.000 0.432 299 K N 2.478 123.020 120.400 0.236 0.000 2.213 299 K HA 0.779 5.087 4.320 -0.021 0.000 0.270 299 K C 0.050 176.859 176.600 0.348 0.000 1.002 299 K CA -0.284 56.142 56.287 0.233 0.000 0.868 299 K CB 1.506 34.083 32.500 0.127 0.000 1.093 299 K HN 1.221 nan 8.250 nan 0.000 0.454 300 A N 5.037 128.043 122.820 0.311 0.000 2.462 300 A HA 0.276 4.583 4.320 -0.021 0.000 0.243 300 A C -0.068 177.471 177.584 -0.076 0.000 1.076 300 A CA -0.258 51.768 52.037 -0.018 0.000 0.773 300 A CB -0.003 18.949 19.000 -0.079 0.000 1.010 300 A HN 0.811 nan 8.150 nan 0.000 0.493 301 I N 2.611 123.055 120.570 -0.210 0.000 2.337 301 I HA 0.192 4.350 4.170 -0.021 0.000 0.285 301 I C -0.267 175.747 176.117 -0.173 0.000 1.041 301 I CA 0.036 61.264 61.300 -0.119 0.000 1.199 301 I CB 1.106 39.054 38.000 -0.086 0.000 1.370 301 I HN 0.524 nan 8.210 nan 0.000 0.470 302 T N 6.551 121.039 114.554 -0.109 0.000 2.821 302 T HA 0.409 4.746 4.350 -0.021 0.000 0.307 302 T C -1.651 173.007 174.700 -0.070 0.000 1.034 302 T CA -0.949 61.094 62.100 -0.096 0.000 0.953 302 T CB 0.810 69.641 68.868 -0.061 0.000 0.968 302 T HN 0.453 nan 8.240 nan 0.000 0.462 303 P HA 0.519 nan 4.420 nan 0.000 0.281 303 P C -3.029 174.179 177.300 -0.153 0.000 1.281 303 P CA -2.091 60.947 63.100 -0.104 0.000 0.811 303 P CB 0.062 31.716 31.700 -0.078 0.000 1.154 304 P HA 0.071 nan 4.420 nan 0.000 0.266 304 P C -0.335 176.793 177.300 -0.288 0.000 1.195 304 P CA 0.433 63.325 63.100 -0.347 0.000 0.768 304 P CB -0.015 31.318 31.700 -0.611 0.000 0.838 305 T N 5.383 119.765 114.554 -0.285 0.000 2.814 305 T HA 0.256 4.593 4.350 -0.021 0.000 0.297 305 T C -2.146 172.411 174.700 -0.239 0.000 0.956 305 T CA -1.114 60.849 62.100 -0.228 0.000 1.123 305 T CB -0.093 68.635 68.868 -0.233 0.000 0.902 305 T HN 0.266 nan 8.240 nan 0.000 0.528 306 P HA 0.202 nan 4.420 nan 0.000 0.269 306 P C -0.446 176.772 177.300 -0.137 0.000 1.215 306 P CA -0.485 62.528 63.100 -0.144 0.000 0.780 306 P CB 0.285 31.925 31.700 -0.101 0.000 0.898 307 A N 2.601 125.355 122.820 -0.110 0.000 2.581 307 A HA 0.005 4.313 4.320 -0.021 0.000 0.257 307 A C 0.206 177.730 177.584 -0.101 0.000 1.022 307 A CA 0.341 52.319 52.037 -0.098 0.000 0.812 307 A CB -0.903 18.054 19.000 -0.072 0.000 0.918 307 A HN 0.375 nan 8.150 nan 0.000 0.516 308 V N 5.991 125.837 119.914 -0.114 0.000 2.385 308 V HA 0.132 4.239 4.120 -0.021 0.000 0.269 308 V C 1.576 177.627 176.094 -0.072 0.000 1.043 308 V CA -0.240 62.002 62.300 -0.097 0.000 0.906 308 V CB 0.877 32.627 31.823 -0.121 0.000 0.995 308 V HN 1.056 nan 8.190 nan 0.000 0.467 309 R N 3.457 123.923 120.500 -0.057 0.000 2.127 309 R HA -0.063 4.265 4.340 -0.021 0.000 0.238 309 R C 1.271 177.552 176.300 -0.031 0.000 1.134 309 R CA 1.363 57.431 56.100 -0.052 0.000 0.975 309 R CB -0.019 30.252 30.300 -0.049 0.000 0.865 309 R HN 0.761 nan 8.270 nan 0.000 0.447 310 A N 1.227 124.056 122.820 0.015 0.000 3.091 310 A HA 0.299 4.607 4.320 -0.021 0.000 0.264 310 A C -0.624 177.056 177.584 0.159 0.000 1.673 310 A CA -0.056 52.048 52.037 0.111 0.000 1.362 310 A CB 0.190 19.279 19.000 0.148 0.000 1.137 310 A HN 0.046 nan 8.150 nan 0.000 0.617 311 S N 0.501 116.257 115.700 0.094 0.000 2.595 311 S HA 0.579 5.036 4.470 -0.021 0.000 0.281 311 S C -1.098 173.561 174.600 0.098 0.000 1.117 311 S CA -0.604 57.666 58.200 0.117 0.000 0.873 311 S CB 1.316 64.501 63.200 -0.024 0.000 1.108 311 S HN 0.692 nan 8.310 nan 0.000 0.477 312 W N 3.494 124.793 121.300 -0.002 0.000 2.291 312 W HA 0.586 5.234 4.660 -0.021 0.000 0.312 312 W C -1.901 174.451 176.519 -0.278 0.000 1.061 312 W CA -0.584 56.703 57.345 -0.097 0.000 1.296 312 W CB 0.586 30.108 29.460 0.103 0.000 1.223 312 W HN 0.363 nan 8.180 nan 0.000 0.421 313 V N 7.553 127.006 119.914 -0.768 0.000 2.435 313 V HA 0.466 4.573 4.120 -0.021 0.000 0.290 313 V C 0.015 175.690 176.094 -0.698 0.000 1.030 313 V CA -0.288 61.529 62.300 -0.804 0.000 0.881 313 V CB 1.227 32.054 31.823 -1.660 0.000 0.983 313 V HN 0.696 nan 8.190 nan 0.000 0.445 314 H N 2.320 121.320 119.070 -0.116 0.000 2.918 314 H HA 0.898 5.442 4.556 -0.020 0.000 0.303 314 H C -1.322 174.271 175.328 0.441 0.000 1.380 314 H CA -1.298 54.809 56.048 0.100 0.000 1.134 314 H CB 2.116 31.960 29.762 0.136 0.000 1.842 314 H HN 0.446 nan 8.280 nan 0.000 0.533 315 K N 1.041 121.558 120.400 0.195 0.000 2.580 315 K HA 0.260 4.568 4.320 -0.021 0.000 0.258 315 K C -1.448 175.265 176.600 0.189 0.000 0.936 315 K CA 0.031 56.382 56.287 0.108 0.000 0.852 315 K CB 2.040 34.588 32.500 0.080 0.000 1.329 315 K HN 0.943 nan 8.250 nan 0.000 0.430 316 T N -0.118 114.548 114.554 0.186 0.000 2.934 316 T HA 0.892 5.230 4.350 -0.021 0.000 0.283 316 T C 0.280 175.080 174.700 0.167 0.000 1.005 316 T CA -0.511 61.742 62.100 0.256 0.000 1.041 316 T CB 1.697 70.621 68.868 0.092 0.000 1.042 316 T HN 0.648 nan 8.240 nan 0.000 0.505 317 G N -0.691 108.213 108.800 0.173 0.000 2.733 317 G HA2 0.749 4.697 3.960 -0.021 0.000 0.297 317 G HA3 0.749 4.697 3.960 -0.021 0.000 0.297 317 G C -1.541 173.456 174.900 0.163 0.000 1.422 317 G CA -0.589 44.616 45.100 0.174 0.000 0.942 317 G HN 1.134 nan 8.290 nan 0.000 0.510 318 A N 0.423 123.338 122.820 0.158 0.000 2.594 318 A HA 0.986 5.293 4.320 -0.021 0.000 0.295 318 A C -0.057 177.619 177.584 0.153 0.000 1.071 318 A CA 0.066 52.200 52.037 0.161 0.000 0.685 318 A CB 1.736 20.794 19.000 0.097 0.000 1.285 318 A HN 1.890 nan 8.150 nan 0.000 0.405 319 T N -2.162 112.519 114.554 0.211 0.000 2.831 319 T HA 0.626 4.964 4.350 -0.021 0.000 0.287 319 T C 1.259 176.069 174.700 0.184 0.000 1.070 319 T CA 0.131 62.333 62.100 0.170 0.000 1.010 319 T CB 1.051 70.070 68.868 0.251 0.000 1.264 319 T HN 1.581 nan 8.240 nan 0.000 0.532 320 G N -0.454 108.435 108.800 0.148 0.000 2.450 320 G HA2 0.168 4.116 3.960 -0.021 0.000 0.220 320 G HA3 0.168 4.116 3.960 -0.021 0.000 0.220 320 G C 1.112 176.103 174.900 0.153 0.000 1.130 320 G CA 0.615 45.790 45.100 0.124 0.000 0.760 320 G HN 1.193 nan 8.290 nan 0.000 0.557 321 G N -1.378 107.564 108.800 0.236 0.000 3.377 321 G HA2 0.477 4.425 3.960 -0.021 0.000 0.257 321 G HA3 0.477 4.425 3.960 -0.021 0.000 0.257 321 G C -0.408 174.493 174.900 0.001 0.000 1.038 321 G CA -0.455 44.712 45.100 0.110 0.000 0.809 321 G HN 0.179 nan 8.290 nan 0.000 0.526 322 F N -0.327 119.758 119.950 0.225 0.000 2.588 322 F HA 0.707 5.221 4.527 -0.022 0.000 0.314 322 F C 0.318 176.261 175.800 0.239 0.000 1.069 322 F CA -1.117 57.055 58.000 0.286 0.000 0.931 322 F CB 2.544 41.738 39.000 0.323 0.000 1.260 322 F HN 0.002 nan 8.300 nan 0.000 0.465 323 G N 0.801 109.877 108.800 0.461 0.000 2.737 323 G HA2 0.551 4.499 3.960 -0.021 0.000 0.290 323 G HA3 0.551 4.499 3.960 -0.021 0.000 0.290 323 G C -1.501 173.580 174.900 0.301 0.000 1.482 323 G CA -0.707 44.560 45.100 0.278 0.000 1.017 323 G HN 0.734 nan 8.290 nan 0.000 0.529 324 S N 1.029 116.876 115.700 0.246 0.000 2.599 324 S HA 0.862 5.320 4.470 -0.021 0.000 0.294 324 S C -1.415 173.373 174.600 0.314 0.000 1.094 324 S CA -0.997 57.361 58.200 0.263 0.000 0.931 324 S CB 2.486 65.835 63.200 0.248 0.000 1.093 324 S HN 1.039 nan 8.310 nan 0.000 0.488 325 Y N 0.161 120.561 120.300 0.167 0.000 2.519 325 Y HA 0.631 5.168 4.550 -0.021 0.000 0.336 325 Y C -1.969 174.074 175.900 0.239 0.000 1.089 325 Y CA -0.901 57.310 58.100 0.186 0.000 1.025 325 Y CB 1.578 40.145 38.460 0.178 0.000 1.318 325 Y HN 0.780 nan 8.280 nan 0.000 0.452 326 V N 4.200 123.907 119.914 -0.345 0.000 2.760 326 V HA 0.978 5.086 4.120 -0.021 0.000 0.309 326 V C -0.955 174.881 176.094 -0.429 0.000 1.077 326 V CA -0.298 61.914 62.300 -0.146 0.000 0.910 326 V CB 1.600 33.599 31.823 0.292 0.000 1.008 326 V HN 1.028 nan 8.190 nan 0.000 0.424 327 A N 4.506 127.109 122.820 -0.363 0.000 2.547 327 A HA 1.017 5.325 4.320 -0.021 0.000 0.297 327 A C -1.328 175.948 177.584 -0.513 0.000 1.056 327 A CA -0.498 51.163 52.037 -0.628 0.000 0.688 327 A CB 1.727 20.244 19.000 -0.805 0.000 1.282 327 A HN 1.492 nan 8.150 nan 0.000 0.400 328 F N -0.532 118.944 119.950 -0.790 0.000 2.668 328 F HA 0.836 5.350 4.527 -0.021 0.000 0.309 328 F C -1.396 174.028 175.800 -0.626 0.000 1.117 328 F CA -1.249 56.368 58.000 -0.638 0.000 0.951 328 F CB 1.328 40.020 39.000 -0.512 0.000 1.323 328 F HN 0.316 nan 8.300 nan 0.000 0.451 329 I N 2.604 122.983 120.570 -0.319 0.000 2.466 329 I HA 0.309 4.467 4.170 -0.021 0.000 0.279 329 I C -2.108 173.885 176.117 -0.206 0.000 1.033 329 I CA -1.910 59.162 61.300 -0.380 0.000 1.123 329 I CB 1.833 39.446 38.000 -0.646 0.000 1.237 329 I HN 0.394 nan 8.210 nan 0.000 0.460 330 P HA -0.241 nan 4.420 nan 0.000 0.216 330 P C 1.406 178.631 177.300 -0.125 0.000 1.154 330 P CA 1.296 64.347 63.100 -0.082 0.000 0.865 330 P CB 0.295 31.961 31.700 -0.056 0.000 0.789 331 E N -0.260 119.861 120.200 -0.131 0.000 2.204 331 E HA -0.195 4.143 4.350 -0.021 0.000 0.195 331 E C 0.996 177.516 176.600 -0.134 0.000 0.990 331 E CA 0.970 57.305 56.400 -0.108 0.000 0.821 331 E CB -0.068 29.595 29.700 -0.062 0.000 0.750 331 E HN 0.087 nan 8.360 nan 0.000 0.477 332 K N 0.294 120.574 120.400 -0.199 0.000 2.358 332 K HA 0.058 4.366 4.320 -0.021 0.000 0.200 332 K C -0.340 176.131 176.600 -0.214 0.000 1.030 332 K CA 0.312 56.475 56.287 -0.207 0.000 1.097 332 K CB 0.568 32.907 32.500 -0.269 0.000 0.862 332 K HN 0.185 nan 8.250 nan 0.000 0.534 333 E N 0.862 120.947 120.200 -0.192 0.000 2.440 333 E HA -0.235 4.102 4.350 -0.021 0.000 0.246 333 E C -0.475 176.010 176.600 -0.192 0.000 1.165 333 E CA 0.237 56.525 56.400 -0.187 0.000 0.726 333 E CB -1.768 27.822 29.700 -0.183 0.000 1.271 333 E HN 0.061 nan 8.360 nan 0.000 0.397 334 L N -0.139 120.970 121.223 -0.190 0.000 2.362 334 L HA 0.823 5.150 4.340 -0.021 0.000 0.271 334 L C 0.231 177.019 176.870 -0.136 0.000 1.002 334 L CA 0.256 55.004 54.840 -0.152 0.000 0.818 334 L CB 2.092 44.041 42.059 -0.182 0.000 1.298 334 L HN 0.122 nan 8.230 nan 0.000 0.420 335 G N 4.050 112.803 108.800 -0.079 0.000 2.608 335 G HA2 0.615 4.563 3.960 -0.021 0.000 0.291 335 G HA3 0.615 4.563 3.960 -0.021 0.000 0.291 335 G C -2.207 172.683 174.900 -0.016 0.000 1.425 335 G CA -0.420 44.637 45.100 -0.073 0.000 0.787 335 G HN 0.808 nan 8.290 nan 0.000 0.484 336 I N -0.470 120.095 120.570 -0.008 0.000 2.841 336 I HA 0.659 4.817 4.170 -0.021 0.000 0.298 336 I C -1.459 174.712 176.117 0.090 0.000 1.304 336 I CA -0.971 60.369 61.300 0.067 0.000 1.019 336 I CB 2.316 40.374 38.000 0.097 0.000 1.282 336 I HN 0.418 nan 8.210 nan 0.000 0.432 337 V N 7.035 127.040 119.914 0.152 0.000 2.638 337 V HA 0.526 4.634 4.120 -0.021 0.000 0.306 337 V C -0.580 175.638 176.094 0.206 0.000 1.052 337 V CA -0.425 61.981 62.300 0.178 0.000 0.885 337 V CB 1.914 33.858 31.823 0.201 0.000 0.999 337 V HN 0.639 nan 8.190 nan 0.000 0.424 338 M N 6.087 125.821 119.600 0.224 0.000 2.093 338 M HA 0.589 5.056 4.480 -0.021 0.000 0.297 338 M C -1.336 175.060 176.300 0.160 0.000 0.938 338 M CA -0.112 55.322 55.300 0.223 0.000 0.920 338 M CB 1.723 34.508 32.600 0.308 0.000 1.517 338 M HN 0.391 nan 8.290 nan 0.000 0.427 339 L N 2.853 124.067 121.223 -0.015 0.000 2.341 339 L HA 1.000 5.328 4.340 -0.021 0.000 0.278 339 L C -0.332 176.354 176.870 -0.308 0.000 1.005 339 L CA -0.709 53.974 54.840 -0.261 0.000 0.818 339 L CB 1.785 43.387 42.059 -0.762 0.000 1.259 339 L HN 0.773 nan 8.230 nan 0.000 0.418 340 A N 1.917 124.803 122.820 0.110 0.000 2.539 340 A HA 0.590 4.897 4.320 -0.021 0.000 0.296 340 A C -0.663 177.266 177.584 0.575 0.000 1.073 340 A CA -0.767 51.481 52.037 0.352 0.000 0.700 340 A CB 1.403 20.603 19.000 0.333 0.000 1.296 340 A HN 0.747 nan 8.150 nan 0.000 0.405 341 N N 1.113 120.086 118.700 0.455 0.000 2.758 341 N HA 0.228 4.955 4.740 -0.021 0.000 0.293 341 N C -0.558 174.948 175.510 -0.006 0.000 1.273 341 N CA -0.148 52.872 53.050 -0.050 0.000 1.022 341 N CB 0.304 38.730 38.487 -0.101 0.000 1.334 341 N HN 0.610 nan 8.380 nan 0.000 0.519 342 K N 0.209 120.693 120.400 0.139 0.000 2.557 342 K HA 0.202 4.509 4.320 -0.021 0.000 0.257 342 K C -1.700 175.086 176.600 0.310 0.000 0.933 342 K CA -0.638 55.761 56.287 0.188 0.000 0.820 342 K CB 1.191 33.794 32.500 0.172 0.000 1.330 342 K HN -0.008 nan 8.250 nan 0.000 0.432 343 N N 4.014 122.856 118.700 0.237 0.000 2.663 343 N HA 0.109 4.837 4.740 -0.021 0.000 0.250 343 N C -1.328 174.298 175.510 0.194 0.000 1.129 343 N CA -0.190 52.981 53.050 0.201 0.000 0.995 343 N CB -0.128 38.446 38.487 0.145 0.000 1.324 343 N HN 0.441 nan 8.380 nan 0.000 0.512 344 Y N 1.277 121.621 120.300 0.073 0.000 2.432 344 Y HA 0.729 5.266 4.550 -0.022 0.000 0.322 344 Y C -2.431 173.489 175.900 0.033 0.000 1.246 344 Y CA -3.476 54.651 58.100 0.045 0.000 1.268 344 Y CB -0.712 37.770 38.460 0.037 0.000 1.276 344 Y HN 0.253 nan 8.280 nan 0.000 0.499 345 P HA -0.047 nan 4.420 nan 0.000 0.259 345 P C 0.178 177.347 177.300 -0.218 0.000 1.163 345 P CA 0.517 63.569 63.100 -0.080 0.000 0.760 345 P CB 0.609 32.316 31.700 0.012 0.000 0.762 346 N N 5.081 123.656 118.700 -0.207 0.000 2.094 346 N HA -0.144 4.583 4.740 -0.021 0.000 0.191 346 N C -0.850 174.539 175.510 -0.203 0.000 1.023 346 N CA 1.829 54.735 53.050 -0.240 0.000 0.857 346 N CB -1.770 36.613 38.487 -0.173 0.000 1.013 346 N HN 0.445 nan 8.380 nan 0.000 0.426 347 P HA -0.089 nan 4.420 nan 0.000 0.216 347 P C 1.090 178.360 177.300 -0.050 0.000 1.150 347 P CA 1.647 64.697 63.100 -0.083 0.000 0.843 347 P CB -0.061 31.607 31.700 -0.053 0.000 0.787 348 A N -0.214 122.602 122.820 -0.007 0.000 1.930 348 A HA -0.204 4.104 4.320 -0.021 0.000 0.217 348 A C 2.198 179.846 177.584 0.107 0.000 1.175 348 A CA 1.360 53.450 52.037 0.087 0.000 0.627 348 A CB -0.940 18.186 19.000 0.211 0.000 0.815 348 A HN 0.090 nan 8.150 nan 0.000 0.443 349 R N -0.551 119.944 120.500 -0.008 0.000 2.070 349 R HA -0.099 4.229 4.340 -0.021 0.000 0.233 349 R C 1.999 178.230 176.300 -0.115 0.000 1.137 349 R CA 1.629 57.706 56.100 -0.037 0.000 0.945 349 R CB -0.778 29.346 30.300 -0.293 0.000 0.845 349 R HN 0.370 nan 8.270 nan 0.000 0.430 350 V N 1.631 121.362 119.914 -0.305 0.000 2.427 350 V HA -0.223 3.885 4.120 -0.021 0.000 0.248 350 V C 1.967 178.148 176.094 0.145 0.000 1.051 350 V CA 2.026 64.228 62.300 -0.163 0.000 1.048 350 V CB -0.563 31.164 31.823 -0.160 0.000 0.666 350 V HN 0.300 nan 8.190 nan 0.000 0.456 351 D N 0.565 121.021 120.400 0.093 0.000 2.117 351 D HA -0.143 4.485 4.640 -0.021 0.000 0.197 351 D C 2.146 178.593 176.300 0.245 0.000 0.987 351 D CA 1.666 55.765 54.000 0.165 0.000 0.829 351 D CB -0.115 40.739 40.800 0.089 0.000 0.961 351 D HN 0.358 nan 8.370 nan 0.000 0.460 352 A N 0.571 123.504 122.820 0.188 0.000 1.902 352 A HA 0.041 4.348 4.320 -0.021 0.000 0.217 352 A C 2.406 180.131 177.584 0.235 0.000 1.181 352 A CA 2.349 54.489 52.037 0.173 0.000 0.623 352 A CB -1.056 18.023 19.000 0.131 0.000 0.818 352 A HN 0.309 nan 8.150 nan 0.000 0.443 353 A N -1.025 122.006 122.820 0.350 0.000 1.902 353 A HA -0.192 4.115 4.320 -0.021 0.000 0.217 353 A C 2.114 180.010 177.584 0.521 0.000 1.181 353 A CA 1.445 53.769 52.037 0.478 0.000 0.623 353 A CB -0.934 18.544 19.000 0.797 0.000 0.818 353 A HN 0.900 nan 8.150 nan 0.000 0.443 354 W N 0.565 122.097 121.300 0.387 0.000 2.355 354 W HA -0.194 4.453 4.660 -0.021 0.000 0.309 354 W C 1.885 178.536 176.519 0.220 0.000 1.206 354 W CA 2.002 59.522 57.345 0.291 0.000 1.284 354 W CB -0.406 29.096 29.460 0.070 0.000 1.145 354 W HN 0.368 nan 8.180 nan 0.000 0.502 355 Q N 0.846 120.663 119.800 0.029 0.000 2.077 355 Q HA -0.230 4.098 4.340 -0.021 0.000 0.206 355 Q C 2.299 178.218 176.000 -0.134 0.000 0.989 355 Q CA 2.317 58.068 55.803 -0.086 0.000 0.853 355 Q CB -0.980 27.802 28.738 0.074 0.000 0.907 355 Q HN 0.510 nan 8.270 nan 0.000 0.418 356 I N 0.223 120.776 120.570 -0.029 0.000 2.163 356 I HA -0.271 3.887 4.170 -0.021 0.000 0.240 356 I C 2.320 178.409 176.117 -0.046 0.000 1.081 356 I CA 0.928 62.211 61.300 -0.027 0.000 1.353 356 I CB -0.323 37.689 38.000 0.020 0.000 1.054 356 I HN 0.135 nan 8.210 nan 0.000 0.407 357 L N 0.328 121.546 121.223 -0.008 0.000 2.141 357 L HA -0.208 4.119 4.340 -0.021 0.000 0.209 357 L C 2.374 179.170 176.870 -0.123 0.000 1.094 357 L CA 1.362 56.194 54.840 -0.013 0.000 0.763 357 L CB -0.878 41.239 42.059 0.096 0.000 0.908 357 L HN 0.447 nan 8.230 nan 0.000 0.437 358 N N 0.618 119.080 118.700 -0.396 0.000 2.120 358 N HA -0.183 4.545 4.740 -0.021 0.000 0.188 358 N C 1.892 177.277 175.510 -0.208 0.000 1.024 358 N CA 1.220 53.960 53.050 -0.516 0.000 0.852 358 N CB 0.139 37.901 38.487 -1.209 0.000 1.003 358 N HN 0.296 nan 8.380 nan 0.000 0.424 359 A N 1.022 123.736 122.820 -0.176 0.000 2.019 359 A HA -0.029 4.279 4.320 -0.021 0.000 0.219 359 A C 2.037 179.607 177.584 -0.024 0.000 1.164 359 A CA 0.833 52.823 52.037 -0.078 0.000 0.644 359 A CB -0.326 18.632 19.000 -0.070 0.000 0.805 359 A HN 0.354 nan 8.150 nan 0.000 0.449 360 L N -0.459 120.762 121.223 -0.003 0.000 2.585 360 L HA 0.053 4.380 4.340 -0.021 0.000 0.226 360 L C 1.640 178.585 176.870 0.126 0.000 1.113 360 L CA -0.147 54.746 54.840 0.088 0.000 0.876 360 L CB -0.196 41.947 42.059 0.139 0.000 1.072 360 L HN 0.575 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.837 119.800 0.062 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 361 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481