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 1ydg_1_H DATA FIRST_RESID 2 DATA SEQUENCE TAPVKLAIVF YSSTGTGYAM AQEAAEAGRA AGAEVRLLKV RETAPQDVID DATA SEQUENCE GQDAWKANIE AMKDVPEATP ADLEWAEAIV FSSPTRFGGA TSQMRAFIDT DATA SEQUENCE LGGLWSSGKL ANKTFSAMTS AQNVNGGQET TLQTLYMTAM HWGAVLTPPG DATA SEQUENCE YTDEVIFKSG GNPYGASVTA NGQPLLENDR ASIRHQVRRQ VELTAKLLEG DATA SEQUENCE GS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 A N 3.800 126.619 122.820 -0.001 0.000 2.584 3 A HA 0.447 4.767 4.320 -0.000 0.000 0.239 3 A C -2.237 175.341 177.584 -0.009 0.000 1.043 3 A CA -0.226 51.810 52.037 -0.002 0.000 0.756 3 A CB -0.797 18.198 19.000 -0.008 0.000 0.963 3 A HN 0.297 nan 8.150 nan 0.000 0.511 4 P HA 0.190 nan 4.420 nan 0.000 0.266 4 P C -0.208 177.072 177.300 -0.034 0.000 1.195 4 P CA -0.325 62.775 63.100 -0.001 0.000 0.768 4 P CB 0.388 32.105 31.700 0.028 0.000 0.838 5 V N 4.192 124.081 119.914 -0.042 0.000 2.644 5 V HA -0.113 4.007 4.120 -0.000 0.000 0.305 5 V C 0.966 176.989 176.094 -0.119 0.000 1.053 5 V CA 0.672 62.924 62.300 -0.081 0.000 1.186 5 V CB -0.398 31.394 31.823 -0.051 0.000 0.895 5 V HN 0.461 nan 8.190 nan 0.000 0.490 6 K N 5.169 125.399 120.400 -0.283 0.000 2.267 6 K HA 0.448 4.768 4.320 -0.000 0.000 0.282 6 K C -0.705 175.673 176.600 -0.370 0.000 1.078 6 K CA -0.512 55.425 56.287 -0.582 0.000 0.903 6 K CB 0.997 32.685 32.500 -1.353 0.000 1.111 6 K HN 0.421 nan 8.250 nan 0.000 0.475 7 L N 2.658 123.872 121.223 -0.016 0.000 2.305 7 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 7 L C -1.009 176.073 176.870 0.353 0.000 1.013 7 L CA -0.266 54.651 54.840 0.128 0.000 0.819 7 L CB 1.489 43.606 42.059 0.097 0.000 1.227 7 L HN 0.662 nan 8.230 nan 0.000 0.417 8 A N 6.469 129.491 122.820 0.337 0.000 2.271 8 A HA 0.693 5.013 4.320 -0.000 0.000 0.317 8 A C -0.738 177.001 177.584 0.259 0.000 1.245 8 A CA -0.534 51.716 52.037 0.355 0.000 0.857 8 A CB 0.329 19.573 19.000 0.407 0.000 1.175 8 A HN 0.564 nan 8.150 nan 0.000 0.512 9 I N 4.274 124.977 120.570 0.223 0.000 2.306 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 9 I C -0.435 175.842 176.117 0.267 0.000 1.036 9 I CA -0.296 61.131 61.300 0.212 0.000 1.221 9 I CB 0.717 38.804 38.000 0.146 0.000 1.385 9 I HN 0.247 nan 8.210 nan 0.000 0.472 10 V N 8.412 128.496 119.914 0.283 0.000 2.357 10 V HA 0.491 4.611 4.120 -0.000 0.000 0.284 10 V C -0.335 175.825 176.094 0.110 0.000 1.018 10 V CA -0.613 61.757 62.300 0.116 0.000 0.841 10 V CB 1.290 33.116 31.823 0.005 0.000 0.991 10 V HN 0.545 nan 8.190 nan 0.000 0.437 11 F N 4.160 124.050 119.950 -0.100 0.000 2.578 11 F HA 0.757 5.283 4.527 -0.000 0.000 0.311 11 F C -1.376 174.386 175.800 -0.062 0.000 1.094 11 F CA -1.363 56.602 58.000 -0.059 0.000 0.923 11 F CB 1.365 40.355 39.000 -0.015 0.000 1.230 11 F HN 0.451 nan 8.300 nan 0.000 0.450 12 Y N 2.248 122.451 120.300 -0.161 0.000 2.342 12 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 12 Y C -0.717 175.195 175.900 0.019 0.000 1.067 12 Y CA -0.552 57.431 58.100 -0.194 0.000 1.128 12 Y CB 1.664 40.032 38.460 -0.152 0.000 1.200 12 Y HN 0.883 nan 8.280 nan 0.000 0.464 13 S N 3.267 118.313 115.700 -1.090 0.000 2.619 13 S HA 0.405 4.875 4.470 -0.000 0.000 0.280 13 S C -0.242 173.799 174.600 -0.933 0.000 1.150 13 S CA -0.466 57.341 58.200 -0.655 0.000 0.978 13 S CB 1.429 64.603 63.200 -0.044 0.000 1.041 13 S HN 0.830 nan 8.310 nan 0.000 0.485 14 S N 2.056 117.342 115.700 -0.690 0.000 2.341 14 S HA 0.003 4.472 4.470 -0.000 0.000 0.216 14 S C 1.607 175.952 174.600 -0.425 0.000 1.034 14 S CA 1.376 59.127 58.200 -0.749 0.000 0.964 14 S CB -0.110 62.479 63.200 -1.018 0.000 0.882 14 S HN 0.938 nan 8.310 nan 0.000 0.469 15 T N -2.223 112.170 114.554 -0.269 0.000 3.132 15 T HA 0.557 4.907 4.350 -0.000 0.000 0.274 15 T C 1.091 175.774 174.700 -0.029 0.000 1.011 15 T CA 0.605 62.643 62.100 -0.103 0.000 0.899 15 T CB 0.763 69.573 68.868 -0.097 0.000 1.089 15 T HN 0.545 nan 8.240 nan 0.000 0.543 16 G N 0.818 109.608 108.800 -0.017 0.000 2.213 16 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.226 16 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.226 16 G C 0.953 175.885 174.900 0.053 0.000 0.992 16 G CA 0.364 45.510 45.100 0.077 0.000 0.632 16 G HN 0.473 nan 8.290 nan 0.000 0.511 17 T N 0.911 115.464 114.554 -0.002 0.000 2.701 17 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 17 T C 2.557 177.241 174.700 -0.027 0.000 1.040 17 T CA 2.318 64.405 62.100 -0.022 0.000 1.147 17 T CB -0.791 68.059 68.868 -0.029 0.000 0.865 17 T HN 0.995 nan 8.240 nan 0.000 0.426 18 G N 0.289 109.088 108.800 -0.002 0.000 2.469 18 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 18 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 18 G C 1.428 176.296 174.900 -0.054 0.000 1.136 18 G CA 0.944 46.061 45.100 0.028 0.000 0.759 18 G HN 0.496 nan 8.290 nan 0.000 0.562 19 Y N 2.078 122.274 120.300 -0.173 0.000 2.181 19 Y HA 0.053 4.603 4.550 -0.000 0.000 0.288 19 Y C 2.846 178.516 175.900 -0.383 0.000 1.146 19 Y CA 0.880 58.740 58.100 -0.400 0.000 1.164 19 Y CB -0.687 37.719 38.460 -0.090 0.000 0.982 19 Y HN 0.249 nan 8.280 nan 0.000 0.515 20 A N 0.034 122.690 122.820 -0.273 0.000 1.930 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 20 A C 2.349 179.771 177.584 -0.271 0.000 1.175 20 A CA 1.851 53.697 52.037 -0.318 0.000 0.627 20 A CB -0.736 18.157 19.000 -0.178 0.000 0.815 20 A HN 0.536 nan 8.150 nan 0.000 0.443 21 M N -0.484 118.992 119.600 -0.207 0.000 2.086 21 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 21 M C 2.544 178.713 176.300 -0.218 0.000 1.067 21 M CA 1.569 56.769 55.300 -0.166 0.000 1.116 21 M CB -0.421 32.118 32.600 -0.102 0.000 1.348 21 M HN 0.453 nan 8.290 nan 0.000 0.407 22 A N -0.220 122.390 122.820 -0.351 0.000 1.933 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 22 A C 1.998 179.381 177.584 -0.335 0.000 1.175 22 A CA 1.527 53.323 52.037 -0.403 0.000 0.628 22 A CB -0.675 17.759 19.000 -0.943 0.000 0.814 22 A HN 0.567 nan 8.150 nan 0.000 0.444 23 Q N -1.164 118.389 119.800 -0.413 0.000 2.119 23 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 23 Q C 2.108 177.986 176.000 -0.204 0.000 0.972 23 Q CA 1.560 57.168 55.803 -0.324 0.000 0.847 23 Q CB -0.115 28.345 28.738 -0.464 0.000 0.903 23 Q HN 0.731 nan 8.270 nan 0.000 0.433 24 E N 0.686 120.771 120.200 -0.191 0.000 2.051 24 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 24 E C 1.741 178.288 176.600 -0.088 0.000 0.991 24 E CA 1.479 57.805 56.400 -0.123 0.000 0.799 24 E CB -0.215 29.419 29.700 -0.110 0.000 0.748 24 E HN 0.347 nan 8.360 nan 0.000 0.449 25 A N 0.648 123.413 122.820 -0.092 0.000 1.902 25 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 25 A C 2.429 179.991 177.584 -0.036 0.000 1.181 25 A CA 2.157 54.160 52.037 -0.057 0.000 0.623 25 A CB -1.032 17.937 19.000 -0.052 0.000 0.818 25 A HN 0.381 nan 8.150 nan 0.000 0.443 26 A N -0.545 122.250 122.820 -0.042 0.000 1.898 26 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 26 A C 1.961 179.540 177.584 -0.010 0.000 1.181 26 A CA 1.608 53.641 52.037 -0.008 0.000 0.620 26 A CB -0.415 18.582 19.000 -0.005 0.000 0.819 26 A HN 0.463 nan 8.150 nan 0.000 0.442 27 E N 0.002 120.181 120.200 -0.034 0.000 2.077 27 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 27 E C 2.355 178.945 176.600 -0.016 0.000 0.989 27 E CA 1.188 57.572 56.400 -0.026 0.000 0.800 27 E CB -0.544 29.129 29.700 -0.044 0.000 0.746 27 E HN 0.571 nan 8.360 nan 0.000 0.452 28 A N 1.147 123.954 122.820 -0.021 0.000 1.902 28 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 28 A C 2.495 180.076 177.584 -0.004 0.000 1.181 28 A CA 1.960 53.990 52.037 -0.013 0.000 0.623 28 A CB -1.067 17.922 19.000 -0.018 0.000 0.818 28 A HN 0.340 nan 8.150 nan 0.000 0.443 29 G N -0.653 108.147 108.800 -0.000 0.000 2.418 29 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 29 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 29 G C 1.718 176.630 174.900 0.021 0.000 1.158 29 G CA 1.246 46.353 45.100 0.012 0.000 0.771 29 G HN 0.486 nan 8.290 nan 0.000 0.545 30 R N 1.207 121.721 120.500 0.024 0.000 2.075 30 R HA 0.127 4.467 4.340 -0.000 0.000 0.232 30 R C 2.730 179.042 176.300 0.019 0.000 1.126 30 R CA 1.722 57.839 56.100 0.028 0.000 0.963 30 R CB -0.996 29.319 30.300 0.026 0.000 0.858 30 R HN 0.233 nan 8.270 nan 0.000 0.435 31 A N -0.161 122.665 122.820 0.011 0.000 2.015 31 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 31 A C 2.071 179.661 177.584 0.010 0.000 1.163 31 A CA 1.469 53.511 52.037 0.009 0.000 0.646 31 A CB -0.640 18.363 19.000 0.004 0.000 0.806 31 A HN 0.417 nan 8.150 nan 0.000 0.448 32 A N -1.942 120.883 122.820 0.009 0.000 2.238 32 A HA 0.423 4.743 4.320 -0.000 0.000 0.208 32 A C 1.660 179.250 177.584 0.010 0.000 1.177 32 A CA 1.185 53.227 52.037 0.008 0.000 0.804 32 A CB -0.700 18.302 19.000 0.003 0.000 0.823 32 A HN 1.778 nan 8.150 nan 0.000 0.482 33 G N -2.377 106.432 108.800 0.015 0.000 2.163 33 G HA2 0.161 4.121 3.960 -0.000 0.000 0.213 33 G HA3 0.161 4.121 3.960 -0.000 0.000 0.213 33 G C 0.361 175.274 174.900 0.022 0.000 0.991 33 G CA 0.111 45.221 45.100 0.017 0.000 0.653 33 G HN 1.459 nan 8.290 nan 0.000 0.518 34 A N -0.034 122.802 122.820 0.027 0.000 2.322 34 A HA 0.685 5.005 4.320 -0.000 0.000 0.269 34 A C 0.411 178.039 177.584 0.072 0.000 1.094 34 A CA 0.249 52.308 52.037 0.037 0.000 0.807 34 A CB 0.599 19.620 19.000 0.036 0.000 1.047 34 A HN 0.512 nan 8.150 nan 0.000 0.487 35 E N 0.931 121.194 120.200 0.105 0.000 2.229 35 E HA 0.474 4.824 4.350 -0.000 0.000 0.283 35 E C -1.332 175.452 176.600 0.306 0.000 1.030 35 E CA -0.269 56.249 56.400 0.196 0.000 0.836 35 E CB 0.765 30.619 29.700 0.256 0.000 1.068 35 E HN 0.365 nan 8.360 nan 0.000 0.401 36 V N 5.521 125.587 119.914 0.253 0.000 2.540 36 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 36 V C -0.260 175.936 176.094 0.169 0.000 1.035 36 V CA -0.816 61.624 62.300 0.234 0.000 0.873 36 V CB 1.812 33.712 31.823 0.128 0.000 0.992 36 V HN 0.671 nan 8.190 nan 0.000 0.428 37 R N 3.449 124.056 120.500 0.178 0.000 2.343 37 R HA 0.562 4.902 4.340 -0.000 0.000 0.320 37 R C -1.237 175.126 176.300 0.105 0.000 0.956 37 R CA -0.823 55.300 56.100 0.039 0.000 0.836 37 R CB 1.943 32.170 30.300 -0.122 0.000 1.151 37 R HN 0.517 nan 8.270 nan 0.000 0.450 38 L N 5.428 126.706 121.223 0.092 0.000 2.257 38 L HA 0.432 4.772 4.340 -0.000 0.000 0.290 38 L C -1.350 175.626 176.870 0.176 0.000 1.044 38 L CA -0.053 54.879 54.840 0.154 0.000 0.810 38 L CB 0.711 42.849 42.059 0.131 0.000 1.193 38 L HN 0.525 nan 8.230 nan 0.000 0.425 39 L N 6.020 127.371 121.223 0.214 0.000 2.438 39 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 39 L C -0.556 176.202 176.870 -0.185 0.000 0.972 39 L CA -0.855 54.003 54.840 0.029 0.000 0.831 39 L CB 1.835 43.865 42.059 -0.049 0.000 1.273 39 L HN 0.568 nan 8.230 nan 0.000 0.405 40 K N 2.255 122.429 120.400 -0.377 0.000 2.143 40 K HA 0.584 4.904 4.320 -0.000 0.000 0.272 40 K C -0.634 175.622 176.600 -0.573 0.000 1.001 40 K CA -0.706 55.080 56.287 -0.835 0.000 0.915 40 K CB 2.007 34.106 32.500 -0.668 0.000 1.047 40 K HN 0.237 nan 8.250 nan 0.000 0.458 41 V N 3.555 123.122 119.914 -0.578 0.000 2.614 41 V HA 0.072 4.192 4.120 -0.000 0.000 0.291 41 V C 0.839 176.838 176.094 -0.158 0.000 1.049 41 V CA -0.430 61.647 62.300 -0.371 0.000 1.038 41 V CB 0.760 32.437 31.823 -0.244 0.000 0.980 41 V HN 0.803 nan 8.190 nan 0.000 0.481 42 R N 3.004 123.437 120.500 -0.111 0.000 2.537 42 R HA -0.012 4.328 4.340 -0.000 0.000 0.281 42 R C 0.152 176.475 176.300 0.038 0.000 0.988 42 R CA -0.230 55.849 56.100 -0.034 0.000 1.077 42 R CB 0.295 30.590 30.300 -0.008 0.000 0.932 42 R HN 0.768 nan 8.270 nan 0.000 0.409 43 E N 2.250 122.493 120.200 0.073 0.000 2.290 43 E HA -0.009 4.341 4.350 -0.000 0.000 0.277 43 E C 0.310 176.954 176.600 0.074 0.000 1.035 43 E CA 0.261 56.754 56.400 0.155 0.000 0.873 43 E CB 1.164 30.968 29.700 0.174 0.000 1.029 43 E HN 0.648 nan 8.360 nan 0.000 0.419 44 T N 1.086 115.680 114.554 0.068 0.000 3.001 44 T HA 0.409 4.758 4.350 -0.000 0.000 0.251 44 T C 0.781 175.500 174.700 0.031 0.000 1.040 44 T CA 0.088 62.204 62.100 0.027 0.000 0.985 44 T CB 0.262 69.130 68.868 0.000 0.000 1.011 44 T HN 0.426 nan 8.240 nan 0.000 0.509 45 A N 3.333 126.199 122.820 0.077 0.000 2.477 45 A HA 0.581 4.901 4.320 -0.000 0.000 0.246 45 A C -2.266 175.270 177.584 -0.079 0.000 1.078 45 A CA -1.240 50.818 52.037 0.036 0.000 0.770 45 A CB -0.266 18.809 19.000 0.126 0.000 1.011 45 A HN 0.299 nan 8.150 nan 0.000 0.494 46 P HA 0.130 nan 4.420 nan 0.000 0.270 46 P C 0.558 177.748 177.300 -0.183 0.000 1.223 46 P CA -0.234 62.803 63.100 -0.105 0.000 0.785 46 P CB 0.541 32.198 31.700 -0.071 0.000 0.923 47 Q N 1.951 121.656 119.800 -0.157 0.000 2.096 47 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 47 Q C 1.242 177.128 176.000 -0.189 0.000 0.982 47 Q CA 2.511 58.202 55.803 -0.187 0.000 0.850 47 Q CB -1.052 27.609 28.738 -0.127 0.000 0.901 47 Q HN 0.631 nan 8.270 nan 0.000 0.422 48 D N -1.774 118.546 120.400 -0.133 0.000 2.178 48 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 48 D C 1.503 177.731 176.300 -0.120 0.000 0.980 48 D CA 1.265 55.203 54.000 -0.104 0.000 0.842 48 D CB -0.220 40.541 40.800 -0.065 0.000 0.948 48 D HN 0.184 nan 8.370 nan 0.000 0.472 49 V N 0.501 120.318 119.914 -0.162 0.000 2.346 49 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 49 V C 2.527 178.396 176.094 -0.374 0.000 1.037 49 V CA 0.988 63.189 62.300 -0.165 0.000 1.029 49 V CB -0.468 31.287 31.823 -0.112 0.000 0.663 49 V HN 0.252 nan 8.190 nan 0.000 0.454 50 I N 0.514 120.650 120.570 -0.723 0.000 2.151 50 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 50 I C 2.148 177.996 176.117 -0.448 0.000 1.080 50 I CA 1.763 62.390 61.300 -1.121 0.000 1.339 50 I CB -0.491 36.911 38.000 -0.997 0.000 1.039 50 I HN 0.322 nan 8.210 nan 0.000 0.409 51 D N 0.785 121.026 120.400 -0.265 0.000 2.310 51 D HA -0.086 4.554 4.640 -0.000 0.000 0.212 51 D C 2.125 178.399 176.300 -0.044 0.000 0.965 51 D CA 1.145 55.072 54.000 -0.122 0.000 0.879 51 D CB -0.299 40.441 40.800 -0.100 0.000 0.921 51 D HN 0.439 nan 8.370 nan 0.000 0.510 52 G N -0.040 108.745 108.800 -0.024 0.000 2.559 52 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 52 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 52 G C 0.619 175.575 174.900 0.093 0.000 1.126 52 G CA 0.273 45.397 45.100 0.041 0.000 0.778 52 G HN 0.242 nan 8.290 nan 0.000 0.543 53 Q N 0.047 119.929 119.800 0.137 0.000 2.303 53 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 53 Q C -0.416 175.676 176.000 0.154 0.000 1.011 53 Q CA -0.726 55.185 55.803 0.179 0.000 0.740 53 Q CB 1.999 30.921 28.738 0.305 0.000 1.250 53 Q HN -0.013 nan 8.270 nan 0.000 0.458 54 D N 1.883 122.340 120.400 0.096 0.000 2.158 54 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 54 D C 1.571 177.929 176.300 0.096 0.000 0.995 54 D CA 1.594 55.638 54.000 0.073 0.000 0.846 54 D CB 0.218 41.048 40.800 0.049 0.000 0.941 54 D HN 0.672 nan 8.370 nan 0.000 0.456 55 A N 0.005 122.892 122.820 0.113 0.000 2.014 55 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 55 A C 2.013 179.700 177.584 0.172 0.000 1.163 55 A CA 0.727 52.828 52.037 0.107 0.000 0.652 55 A CB -0.740 18.303 19.000 0.072 0.000 0.808 55 A HN 0.296 nan 8.150 nan 0.000 0.449 56 W N 1.071 122.368 121.300 -0.005 0.000 2.407 56 W HA -0.041 4.619 4.660 -0.000 0.000 0.305 56 W C 2.067 178.574 176.519 -0.020 0.000 1.196 56 W CA 1.511 58.849 57.345 -0.011 0.000 1.311 56 W CB -0.544 28.918 29.460 0.003 0.000 1.135 56 W HN 0.345 nan 8.180 nan 0.000 0.514 57 K N 0.246 120.749 120.400 0.171 0.000 2.032 57 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 57 K C 2.174 178.803 176.600 0.049 0.000 1.048 57 K CA 2.028 58.333 56.287 0.029 0.000 0.927 57 K CB -0.451 32.042 32.500 -0.011 0.000 0.712 57 K HN 0.013 nan 8.250 nan 0.000 0.441 58 A N 1.288 124.149 122.820 0.068 0.000 1.908 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 58 A C 1.869 179.485 177.584 0.053 0.000 1.181 58 A CA 2.102 54.170 52.037 0.052 0.000 0.627 58 A CB -0.842 18.191 19.000 0.054 0.000 0.818 58 A HN 0.525 nan 8.150 nan 0.000 0.445 59 N N -0.083 118.663 118.700 0.077 0.000 2.188 59 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 59 N C 1.465 176.969 175.510 -0.010 0.000 1.018 59 N CA 1.527 54.605 53.050 0.047 0.000 0.858 59 N CB -0.378 38.142 38.487 0.056 0.000 0.989 59 N HN 0.508 nan 8.380 nan 0.000 0.426 60 I N 0.142 120.735 120.570 0.038 0.000 2.208 60 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 60 I C 2.237 178.327 176.117 -0.046 0.000 1.097 60 I CA 1.226 62.519 61.300 -0.011 0.000 1.363 60 I CB -0.274 37.730 38.000 0.007 0.000 1.051 60 I HN 0.293 nan 8.210 nan 0.000 0.413 61 E N 1.518 121.704 120.200 -0.022 0.000 2.072 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 61 E C 2.114 178.701 176.600 -0.023 0.000 0.985 61 E CA 1.662 58.049 56.400 -0.020 0.000 0.801 61 E CB -0.202 29.495 29.700 -0.004 0.000 0.750 61 E HN 0.391 nan 8.360 nan 0.000 0.452 62 A N 0.472 123.283 122.820 -0.015 0.000 1.940 62 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 62 A C 2.166 179.703 177.584 -0.079 0.000 1.176 62 A CA 1.907 53.955 52.037 0.017 0.000 0.631 62 A CB -0.512 18.550 19.000 0.103 0.000 0.814 62 A HN 0.401 nan 8.150 nan 0.000 0.446 63 M N -0.195 119.246 119.600 -0.264 0.000 2.494 63 M HA 0.014 4.494 4.480 -0.000 0.000 0.232 63 M C 1.690 177.894 176.300 -0.161 0.000 1.137 63 M CA 0.702 55.768 55.300 -0.391 0.000 1.012 63 M CB 0.000 32.293 32.600 -0.511 0.000 1.567 63 M HN 0.592 nan 8.290 nan 0.000 0.486 64 K N 0.064 120.410 120.400 -0.090 0.000 2.152 64 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 64 K C 0.296 176.872 176.600 -0.040 0.000 1.048 64 K CA 1.493 57.745 56.287 -0.059 0.000 0.933 64 K CB -0.133 32.344 32.500 -0.038 0.000 0.721 64 K HN 0.210 nan 8.250 nan 0.000 0.447 65 D N 1.266 121.655 120.400 -0.019 0.000 2.328 65 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 65 D C -0.343 175.963 176.300 0.009 0.000 1.072 65 D CA 0.050 54.049 54.000 -0.002 0.000 0.850 65 D CB 0.548 41.356 40.800 0.014 0.000 0.922 65 D HN -0.019 nan 8.370 nan 0.000 0.516 66 V N 3.551 123.467 119.914 0.003 0.000 2.432 66 V HA 0.191 4.310 4.120 -0.000 0.000 0.271 66 V C -1.977 174.103 176.094 -0.023 0.000 1.046 66 V CA -1.494 60.824 62.300 0.029 0.000 0.945 66 V CB 1.232 33.098 31.823 0.072 0.000 0.992 66 V HN -0.052 nan 8.190 nan 0.000 0.471 67 P HA 0.189 nan 4.420 nan 0.000 0.271 67 P C -0.266 176.980 177.300 -0.089 0.000 1.218 67 P CA -0.310 62.758 63.100 -0.052 0.000 0.780 67 P CB 0.680 32.349 31.700 -0.051 0.000 0.901 68 E N 0.518 120.658 120.200 -0.099 0.000 2.338 68 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 68 E C 0.164 176.676 176.600 -0.147 0.000 1.029 68 E CA -0.576 55.739 56.400 -0.141 0.000 0.872 68 E CB 0.669 30.308 29.700 -0.101 0.000 1.015 68 E HN 0.456 nan 8.360 nan 0.000 0.417 69 A N 2.878 125.539 122.820 -0.266 0.000 2.462 69 A HA 0.273 4.593 4.320 -0.000 0.000 0.243 69 A C 0.298 177.836 177.584 -0.076 0.000 1.076 69 A CA -0.069 51.788 52.037 -0.301 0.000 0.773 69 A CB 0.226 18.771 19.000 -0.757 0.000 1.010 69 A HN 0.630 nan 8.150 nan 0.000 0.493 70 T N -0.609 114.032 114.554 0.144 0.000 2.901 70 T HA 0.630 4.980 4.350 -0.000 0.000 0.293 70 T C -2.440 172.495 174.700 0.392 0.000 1.084 70 T CA -1.670 60.611 62.100 0.302 0.000 1.008 70 T CB 1.698 70.641 68.868 0.125 0.000 1.170 70 T HN 0.209 nan 8.240 nan 0.000 0.509 71 P HA -0.031 nan 4.420 nan 0.000 0.216 71 P C 1.722 179.093 177.300 0.118 0.000 1.150 71 P CA 1.541 64.697 63.100 0.092 0.000 0.837 71 P CB -0.288 31.396 31.700 -0.026 0.000 0.786 72 A N 0.169 123.056 122.820 0.110 0.000 1.948 72 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 72 A C 1.991 179.676 177.584 0.170 0.000 1.177 72 A CA 2.157 54.260 52.037 0.110 0.000 0.636 72 A CB -1.399 17.644 19.000 0.071 0.000 0.815 72 A HN 0.152 nan 8.150 nan 0.000 0.449 73 D N -0.115 120.393 120.400 0.180 0.000 2.178 73 D HA -0.087 4.552 4.640 -0.000 0.000 0.202 73 D C 1.927 178.450 176.300 0.372 0.000 0.974 73 D CA 1.016 55.156 54.000 0.234 0.000 0.841 73 D CB -0.189 40.705 40.800 0.157 0.000 0.953 73 D HN 0.492 nan 8.370 nan 0.000 0.478 74 L N 0.593 121.996 121.223 0.299 0.000 2.131 74 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 74 L C 2.497 179.462 176.870 0.159 0.000 1.087 74 L CA 0.650 55.634 54.840 0.241 0.000 0.767 74 L CB -0.390 41.764 42.059 0.157 0.000 0.917 74 L HN -0.017 nan 8.230 nan 0.000 0.441 75 E N 0.111 120.393 120.200 0.137 0.000 2.085 75 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 75 E C 2.103 178.798 176.600 0.159 0.000 0.994 75 E CA 1.704 58.168 56.400 0.106 0.000 0.801 75 E CB -0.191 29.562 29.700 0.088 0.000 0.743 75 E HN 0.475 nan 8.360 nan 0.000 0.453 76 W N 1.573 122.896 121.300 0.038 0.000 2.355 76 W HA 0.008 4.668 4.660 -0.000 0.000 0.309 76 W C 0.671 177.218 176.519 0.046 0.000 1.206 76 W CA 1.279 58.648 57.345 0.040 0.000 1.284 76 W CB -0.498 28.990 29.460 0.046 0.000 1.145 76 W HN 0.027 nan 8.180 nan 0.000 0.502 77 A N 1.086 123.959 122.820 0.088 0.000 2.483 77 A HA 0.074 4.394 4.320 -0.000 0.000 0.238 77 A C 0.814 178.285 177.584 -0.187 0.000 1.070 77 A CA 0.484 52.409 52.037 -0.187 0.000 0.770 77 A CB 0.265 19.367 19.000 0.170 0.000 1.008 77 A HN 0.507 nan 8.150 nan 0.000 0.497 78 E N 0.520 120.569 120.200 -0.251 0.000 2.307 78 E HA 0.304 4.654 4.350 -0.000 0.000 0.195 78 E C 0.426 177.001 176.600 -0.041 0.000 0.975 78 E CA 0.762 57.084 56.400 -0.130 0.000 0.878 78 E CB 0.450 30.053 29.700 -0.163 0.000 0.845 78 E HN 0.747 nan 8.360 nan 0.000 0.488 79 A N 1.177 123.977 122.820 -0.033 0.000 2.356 79 A HA 0.666 4.986 4.320 -0.000 0.000 0.310 79 A C -0.955 176.671 177.584 0.070 0.000 1.075 79 A CA -0.552 51.499 52.037 0.022 0.000 0.746 79 A CB 0.818 19.817 19.000 -0.001 0.000 1.221 79 A HN 0.074 nan 8.150 nan 0.000 0.443 80 I N 2.018 122.640 120.570 0.087 0.000 2.498 80 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 80 I C -0.913 175.151 176.117 -0.088 0.000 1.032 80 I CA -0.933 60.432 61.300 0.107 0.000 1.073 80 I CB 2.344 40.477 38.000 0.222 0.000 1.251 80 I HN 0.324 nan 8.210 nan 0.000 0.426 81 V N 5.873 125.782 119.914 -0.008 0.000 2.487 81 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 81 V C -0.747 175.466 176.094 0.199 0.000 1.028 81 V CA -0.579 61.658 62.300 -0.105 0.000 0.860 81 V CB 1.647 33.449 31.823 -0.035 0.000 0.991 81 V HN 0.340 nan 8.190 nan 0.000 0.427 82 F N 2.392 122.218 119.950 -0.207 0.000 2.436 82 F HA 0.701 5.228 4.527 -0.000 0.000 0.340 82 F C 0.523 176.322 175.800 -0.001 0.000 1.113 82 F CA -0.906 57.107 58.000 0.022 0.000 1.022 82 F CB 1.994 41.113 39.000 0.199 0.000 1.128 82 F HN 0.443 nan 8.300 nan 0.000 0.466 83 S N 2.218 118.049 115.700 0.218 0.000 2.594 83 S HA 0.678 5.147 4.470 -0.000 0.000 0.296 83 S C -0.984 173.707 174.600 0.153 0.000 1.124 83 S CA -0.313 57.981 58.200 0.157 0.000 1.011 83 S CB 1.273 64.564 63.200 0.151 0.000 1.016 83 S HN 0.650 nan 8.310 nan 0.000 0.485 84 S N 4.597 120.373 115.700 0.127 0.000 2.540 84 S HA 0.752 5.222 4.470 -0.000 0.000 0.275 84 S C -3.010 171.647 174.600 0.095 0.000 1.123 84 S CA -1.423 56.855 58.200 0.131 0.000 0.907 84 S CB 1.653 64.912 63.200 0.100 0.000 1.081 84 S HN 0.548 nan 8.310 nan 0.000 0.476 85 P HA 0.169 nan 4.420 nan 0.000 0.272 85 P C -0.192 177.113 177.300 0.008 0.000 1.223 85 P CA -0.099 63.022 63.100 0.035 0.000 0.784 85 P CB 0.289 31.997 31.700 0.013 0.000 0.923 86 T N 1.343 115.885 114.554 -0.019 0.000 2.899 86 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 86 T C -0.111 174.523 174.700 -0.110 0.000 1.033 86 T CA -0.225 61.853 62.100 -0.036 0.000 1.084 86 T CB -0.126 68.730 68.868 -0.020 0.000 0.979 86 T HN 0.340 nan 8.240 nan 0.000 0.532 87 R N 2.940 123.367 120.500 -0.121 0.000 2.545 87 R HA 0.383 4.723 4.340 -0.000 0.000 0.289 87 R C -0.838 175.370 176.300 -0.154 0.000 1.327 87 R CA -0.514 55.424 56.100 -0.270 0.000 1.040 87 R CB -0.299 29.887 30.300 -0.190 0.000 1.176 87 R HN 0.708 nan 8.270 nan 0.000 0.518 88 F N 2.748 122.697 119.950 -0.002 0.000 3.067 88 F HA -0.221 4.305 4.527 -0.000 0.000 0.279 88 F C 1.352 177.153 175.800 0.002 0.000 0.945 88 F CA 1.443 59.443 58.000 0.000 0.000 0.948 88 F CB -1.643 37.355 39.000 -0.003 0.000 0.898 88 F HN 0.928 nan 8.300 nan 0.000 0.746 89 G N -1.372 107.493 108.800 0.110 0.000 2.189 89 G HA2 0.003 3.963 3.960 -0.000 0.000 0.267 89 G HA3 0.003 3.963 3.960 -0.000 0.000 0.267 89 G C 0.693 175.629 174.900 0.061 0.000 0.975 89 G CA 0.289 45.436 45.100 0.078 0.000 0.644 89 G HN 1.465 nan 8.290 nan 0.000 0.537 90 G N -0.911 107.926 108.800 0.063 0.000 2.735 90 G HA2 0.876 4.836 3.960 -0.000 0.000 0.301 90 G HA3 0.876 4.836 3.960 -0.000 0.000 0.301 90 G C 0.279 175.193 174.900 0.023 0.000 1.279 90 G CA 0.151 45.277 45.100 0.042 0.000 1.019 90 G HN 1.389 nan 8.290 nan 0.000 0.497 91 A N -0.391 122.441 122.820 0.021 0.000 2.327 91 A HA 0.613 4.933 4.320 -0.000 0.000 0.255 91 A C 1.179 178.748 177.584 -0.026 0.000 1.099 91 A CA 0.453 52.498 52.037 0.013 0.000 0.801 91 A CB -0.295 18.726 19.000 0.036 0.000 1.062 91 A HN 1.506 nan 8.150 nan 0.000 0.496 92 T N -0.871 113.645 114.554 -0.063 0.000 2.900 92 T HA 0.260 4.610 4.350 -0.000 0.000 0.307 92 T C 1.332 175.942 174.700 -0.151 0.000 1.065 92 T CA 0.150 62.158 62.100 -0.154 0.000 1.105 92 T CB 0.650 69.318 68.868 -0.334 0.000 0.979 92 T HN 1.298 nan 8.240 nan 0.000 0.544 93 S N 1.484 117.096 115.700 -0.147 0.000 2.399 93 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 93 S C 1.881 176.393 174.600 -0.147 0.000 1.022 93 S CA 0.899 59.035 58.200 -0.107 0.000 0.983 93 S CB -0.643 62.516 63.200 -0.069 0.000 0.803 93 S HN 0.770 nan 8.310 nan 0.000 0.480 94 Q N 0.750 120.373 119.800 -0.294 0.000 2.050 94 Q HA 0.030 4.370 4.340 -0.000 0.000 0.202 94 Q C 2.243 178.133 176.000 -0.183 0.000 0.980 94 Q CA 1.811 57.422 55.803 -0.320 0.000 0.840 94 Q CB -0.512 27.779 28.738 -0.746 0.000 0.898 94 Q HN 0.631 nan 8.270 nan 0.000 0.424 95 M N 0.157 119.640 119.600 -0.196 0.000 2.117 95 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 95 M C 1.424 177.735 176.300 0.018 0.000 1.065 95 M CA 1.624 56.885 55.300 -0.064 0.000 1.114 95 M CB 0.060 32.625 32.600 -0.058 0.000 1.361 95 M HN -0.067 nan 8.290 nan 0.000 0.408 96 R N 0.389 120.882 120.500 -0.013 0.000 2.096 96 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 96 R C 2.275 178.579 176.300 0.008 0.000 1.127 96 R CA 1.463 57.566 56.100 0.006 0.000 0.968 96 R CB -1.826 28.463 30.300 -0.018 0.000 0.861 96 R HN 0.569 nan 8.270 nan 0.000 0.440 97 A N 0.848 123.669 122.820 0.001 0.000 1.883 97 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 97 A C 2.057 179.669 177.584 0.048 0.000 1.186 97 A CA 1.360 53.404 52.037 0.011 0.000 0.624 97 A CB -0.717 18.285 19.000 0.004 0.000 0.822 97 A HN 0.296 nan 8.150 nan 0.000 0.444 98 F N 0.606 120.523 119.950 -0.055 0.000 2.102 98 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 98 F C 1.975 177.783 175.800 0.014 0.000 1.105 98 F CA 1.585 59.561 58.000 -0.041 0.000 1.239 98 F CB -0.415 38.528 39.000 -0.095 0.000 0.991 98 F HN 0.185 nan 8.300 nan 0.000 0.474 99 I N 0.374 120.898 120.570 -0.076 0.000 2.208 99 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 99 I C 1.765 177.818 176.117 -0.106 0.000 1.097 99 I CA 1.767 63.047 61.300 -0.034 0.000 1.363 99 I CB -0.605 37.506 38.000 0.185 0.000 1.051 99 I HN 0.071 nan 8.210 nan 0.000 0.413 100 D N 0.040 120.390 120.400 -0.084 0.000 2.351 100 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 100 D C 2.058 178.294 176.300 -0.106 0.000 0.968 100 D CA 1.499 55.448 54.000 -0.085 0.000 0.899 100 D CB -0.219 40.547 40.800 -0.057 0.000 0.907 100 D HN 0.428 nan 8.370 nan 0.000 0.514 101 T N -2.407 112.044 114.554 -0.171 0.000 3.129 101 T HA 0.082 4.432 4.350 -0.000 0.000 0.251 101 T C 1.656 176.239 174.700 -0.196 0.000 1.117 101 T CA 0.013 62.015 62.100 -0.164 0.000 1.034 101 T CB -0.232 68.543 68.868 -0.154 0.000 0.968 101 T HN 0.123 nan 8.240 nan 0.000 0.526 102 L N 0.564 121.643 121.223 -0.240 0.000 2.591 102 L HA 0.372 4.712 4.340 -0.000 0.000 0.228 102 L C 2.704 179.531 176.870 -0.071 0.000 1.133 102 L CA 0.174 54.875 54.840 -0.232 0.000 0.880 102 L CB -0.517 41.311 42.059 -0.384 0.000 1.033 102 L HN 0.413 nan 8.230 nan 0.000 0.450 103 G N 0.692 109.489 108.800 -0.004 0.000 2.450 103 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 103 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 103 G C 1.547 176.561 174.900 0.189 0.000 1.130 103 G CA 0.864 46.054 45.100 0.150 0.000 0.760 103 G HN 0.472 nan 8.290 nan 0.000 0.557 104 G N 0.676 109.517 108.800 0.069 0.000 2.414 104 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 104 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 104 G C 1.665 176.579 174.900 0.024 0.000 1.188 104 G CA 0.818 45.943 45.100 0.041 0.000 0.783 104 G HN 0.298 nan 8.290 nan 0.000 0.537 105 L N -0.529 120.694 121.223 0.001 0.000 2.017 105 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 105 L C 2.367 179.238 176.870 0.002 0.000 1.073 105 L CA 1.063 55.886 54.840 -0.028 0.000 0.745 105 L CB -1.167 40.839 42.059 -0.088 0.000 0.894 105 L HN 0.545 nan 8.230 nan 0.000 0.432 106 W N 0.573 121.786 121.300 -0.145 0.000 2.333 106 W HA -0.291 4.369 4.660 -0.000 0.000 0.316 106 W C 2.836 179.342 176.519 -0.022 0.000 1.215 106 W CA 2.524 59.818 57.345 -0.084 0.000 1.278 106 W CB -0.579 28.861 29.460 -0.032 0.000 1.154 106 W HN 0.324 nan 8.180 nan 0.000 0.486 107 S N -0.763 114.855 115.700 -0.136 0.000 2.419 107 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 107 S C 1.629 176.049 174.600 -0.300 0.000 1.016 107 S CA 1.512 59.481 58.200 -0.385 0.000 0.974 107 S CB -0.896 62.245 63.200 -0.100 0.000 0.786 107 S HN 0.182 nan 8.310 nan 0.000 0.492 108 S N 0.667 116.262 115.700 -0.174 0.000 2.593 108 S HA 0.448 4.917 4.470 -0.000 0.000 0.217 108 S C 1.361 175.880 174.600 -0.134 0.000 0.966 108 S CA 0.278 58.400 58.200 -0.131 0.000 0.914 108 S CB -0.177 62.980 63.200 -0.072 0.000 0.776 108 S HN 1.076 nan 8.310 nan 0.000 0.523 109 G N 1.869 110.557 108.800 -0.186 0.000 2.179 109 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.257 109 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.257 109 G C 0.607 175.470 174.900 -0.062 0.000 1.010 109 G CA 0.647 45.668 45.100 -0.131 0.000 0.736 109 G HN 0.432 nan 8.290 nan 0.000 0.513 110 K N -0.531 119.834 120.400 -0.058 0.000 2.387 110 K HA 0.541 4.861 4.320 -0.000 0.000 0.198 110 K C 1.834 178.412 176.600 -0.036 0.000 1.022 110 K CA 0.155 56.419 56.287 -0.038 0.000 1.128 110 K CB 0.006 32.484 32.500 -0.037 0.000 0.853 110 K HN 0.462 nan 8.250 nan 0.000 0.523 111 L N -0.295 120.909 121.223 -0.032 0.000 2.766 111 L HA 0.392 4.732 4.340 -0.000 0.000 0.242 111 L C 0.347 177.270 176.870 0.089 0.000 1.136 111 L CA -0.530 54.290 54.840 -0.034 0.000 0.933 111 L CB 0.460 42.382 42.059 -0.227 0.000 1.241 111 L HN -0.002 nan 8.230 nan 0.000 0.522 112 A N 0.265 123.132 122.820 0.078 0.000 2.407 112 A HA 0.279 4.599 4.320 -0.000 0.000 0.248 112 A C 0.803 178.432 177.584 0.075 0.000 1.082 112 A CA 0.010 52.105 52.037 0.096 0.000 0.785 112 A CB 0.098 19.132 19.000 0.055 0.000 1.020 112 A HN 0.539 nan 8.150 nan 0.000 0.489 113 N N -0.970 117.781 118.700 0.084 0.000 2.909 113 N HA -0.141 4.599 4.740 -0.000 0.000 0.242 113 N C -0.496 175.053 175.510 0.065 0.000 0.975 113 N CA 1.804 54.891 53.050 0.062 0.000 0.921 113 N CB -1.548 36.959 38.487 0.034 0.000 1.112 113 N HN 0.825 nan 8.380 nan 0.000 0.581 114 K N 1.248 121.705 120.400 0.095 0.000 2.144 114 K HA 0.341 4.661 4.320 -0.000 0.000 0.270 114 K C 0.902 177.584 176.600 0.137 0.000 1.005 114 K CA -0.156 56.190 56.287 0.097 0.000 0.932 114 K CB 0.716 33.283 32.500 0.111 0.000 1.021 114 K HN 0.213 nan 8.250 nan 0.000 0.462 115 T N -0.813 113.808 114.554 0.112 0.000 2.899 115 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 115 T C -0.531 174.293 174.700 0.208 0.000 1.033 115 T CA -0.548 61.633 62.100 0.134 0.000 1.084 115 T CB 0.297 69.208 68.868 0.071 0.000 0.979 115 T HN 0.460 nan 8.240 nan 0.000 0.532 116 F N 1.825 121.809 119.950 0.056 0.000 2.574 116 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 116 F C -0.490 175.357 175.800 0.077 0.000 1.130 116 F CA -0.306 57.708 58.000 0.023 0.000 0.936 116 F CB 1.874 40.862 39.000 -0.020 0.000 1.219 116 F HN 1.058 nan 8.300 nan 0.000 0.445 117 S N 4.371 119.680 115.700 -0.652 0.000 2.661 117 S HA 0.997 5.466 4.470 -0.000 0.000 0.285 117 S C -1.326 172.749 174.600 -0.874 0.000 1.138 117 S CA -0.431 57.508 58.200 -0.434 0.000 0.855 117 S CB 1.743 64.900 63.200 -0.073 0.000 1.136 117 S HN 1.277 nan 8.310 nan 0.000 0.484 118 A N 1.262 123.775 122.820 -0.511 0.000 2.469 118 A HA 0.903 5.223 4.320 -0.000 0.000 0.299 118 A C -0.840 176.696 177.584 -0.080 0.000 1.098 118 A CA -1.019 50.803 52.037 -0.358 0.000 0.737 118 A CB 1.428 20.185 19.000 -0.405 0.000 1.312 118 A HN 0.899 nan 8.150 nan 0.000 0.414 119 M N 0.402 119.992 119.600 -0.016 0.000 2.593 119 M HA 0.680 5.160 4.480 -0.000 0.000 0.290 119 M C -0.375 175.955 176.300 0.050 0.000 1.244 119 M CA -0.502 54.814 55.300 0.026 0.000 0.857 119 M CB 2.495 35.102 32.600 0.011 0.000 1.738 119 M HN 0.753 nan 8.290 nan 0.000 0.461 120 T N 0.193 114.777 114.554 0.049 0.000 2.762 120 T HA 0.780 5.130 4.350 -0.000 0.000 0.301 120 T C -1.724 172.995 174.700 0.033 0.000 1.299 120 T CA -0.442 61.688 62.100 0.050 0.000 1.005 120 T CB 1.887 70.791 68.868 0.060 0.000 1.377 120 T HN 0.927 nan 8.240 nan 0.000 0.504 121 S N 0.361 116.076 115.700 0.024 0.000 2.579 121 S HA 0.944 5.414 4.470 -0.000 0.000 0.272 121 S C -1.067 173.532 174.600 -0.002 0.000 1.141 121 S CA -0.269 57.936 58.200 0.008 0.000 0.843 121 S CB 1.546 64.744 63.200 -0.003 0.000 1.122 121 S HN 1.475 nan 8.310 nan 0.000 0.468 122 A N 0.826 123.642 122.820 -0.006 0.000 2.609 122 A HA 0.674 4.994 4.320 -0.000 0.000 0.291 122 A C 0.038 177.612 177.584 -0.016 0.000 1.096 122 A CA -0.742 51.285 52.037 -0.017 0.000 0.684 122 A CB 0.987 19.985 19.000 -0.004 0.000 1.282 122 A HN 0.809 nan 8.150 nan 0.000 0.412 123 Q N 0.129 119.915 119.800 -0.023 0.000 2.378 123 Q HA 0.044 4.383 4.340 -0.000 0.000 0.205 123 Q C -0.276 175.722 176.000 -0.003 0.000 0.954 123 Q CA 0.642 56.435 55.803 -0.016 0.000 0.901 123 Q CB 0.124 28.849 28.738 -0.023 0.000 0.981 123 Q HN 0.624 nan 8.270 nan 0.000 0.483 124 N N -0.423 118.279 118.700 0.003 0.000 2.269 124 N HA 0.105 4.844 4.740 -0.000 0.000 0.304 124 N C 0.756 176.277 175.510 0.019 0.000 1.072 124 N CA -0.123 52.935 53.050 0.014 0.000 0.802 124 N CB 2.342 40.841 38.487 0.019 0.000 1.348 124 N HN -0.196 nan 8.380 nan 0.000 0.484 125 V N 2.115 122.042 119.914 0.022 0.000 2.332 125 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 125 V C 1.030 177.146 176.094 0.037 0.000 1.055 125 V CA 1.672 63.989 62.300 0.028 0.000 1.038 125 V CB -0.570 31.270 31.823 0.029 0.000 0.651 125 V HN 0.669 nan 8.190 nan 0.000 0.450 126 N N 0.128 118.851 118.700 0.038 0.000 2.273 126 N HA 0.256 4.996 4.740 -0.000 0.000 0.231 126 N C 1.050 176.588 175.510 0.047 0.000 1.134 126 N CA 0.329 53.407 53.050 0.047 0.000 0.856 126 N CB 0.555 39.070 38.487 0.046 0.000 1.068 126 N HN 0.473 nan 8.380 nan 0.000 0.510 127 G N 0.066 108.890 108.800 0.040 0.000 3.882 127 G HA2 0.413 4.373 3.960 -0.000 0.000 0.283 127 G HA3 0.413 4.373 3.960 -0.000 0.000 0.283 127 G C 0.924 175.848 174.900 0.040 0.000 1.283 127 G CA -0.088 45.036 45.100 0.040 0.000 1.402 127 G HN 0.268 nan 8.290 nan 0.000 0.618 128 G N -0.264 108.566 108.800 0.051 0.000 2.144 128 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 128 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 128 G C 0.885 175.818 174.900 0.056 0.000 0.988 128 G CA 0.235 45.366 45.100 0.052 0.000 0.659 128 G HN 0.521 nan 8.290 nan 0.000 0.522 129 Q N -0.488 119.349 119.800 0.062 0.000 2.488 129 Q HA 0.061 4.401 4.340 -0.000 0.000 0.211 129 Q C 2.055 178.125 176.000 0.117 0.000 0.967 129 Q CA 1.340 57.187 55.803 0.073 0.000 0.926 129 Q CB 0.071 28.845 28.738 0.061 0.000 0.992 129 Q HN 0.811 nan 8.270 nan 0.000 0.506 130 E N -1.068 119.210 120.200 0.130 0.000 2.306 130 E HA -0.052 4.298 4.350 -0.000 0.000 0.201 130 E C 1.977 178.613 176.600 0.061 0.000 0.874 130 E CA 1.089 57.599 56.400 0.183 0.000 0.972 130 E CB 0.304 30.154 29.700 0.249 0.000 0.957 130 E HN 0.305 nan 8.360 nan 0.000 0.492 131 T N -0.530 114.049 114.554 0.041 0.000 2.821 131 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 131 T C 2.088 176.802 174.700 0.024 0.000 1.046 131 T CA 1.544 63.650 62.100 0.008 0.000 1.139 131 T CB -0.648 68.232 68.868 0.020 0.000 0.871 131 T HN -0.082 nan 8.240 nan 0.000 0.454 132 T N 2.523 117.105 114.554 0.046 0.000 2.720 132 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 132 T C 1.880 176.619 174.700 0.065 0.000 1.037 132 T CA 1.365 63.495 62.100 0.051 0.000 1.144 132 T CB -0.549 68.349 68.868 0.050 0.000 0.864 132 T HN 0.314 nan 8.240 nan 0.000 0.444 133 L N 0.692 121.971 121.223 0.093 0.000 2.017 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 133 L C 2.944 179.928 176.870 0.190 0.000 1.073 133 L CA 1.509 56.438 54.840 0.148 0.000 0.745 133 L CB -0.666 41.547 42.059 0.257 0.000 0.894 133 L HN 0.316 nan 8.230 nan 0.000 0.432 134 Q N 0.107 119.958 119.800 0.085 0.000 2.062 134 Q HA -0.290 4.050 4.340 -0.000 0.000 0.209 134 Q C 2.185 178.217 176.000 0.053 0.000 0.996 134 Q CA 3.119 58.941 55.803 0.031 0.000 0.859 134 Q CB -0.195 28.478 28.738 -0.108 0.000 0.920 134 Q HN 0.649 nan 8.270 nan 0.000 0.415 135 T N -0.798 113.768 114.554 0.019 0.000 2.737 135 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 135 T C 1.928 176.610 174.700 -0.029 0.000 1.040 135 T CA 1.553 63.649 62.100 -0.007 0.000 1.142 135 T CB -0.505 68.362 68.868 -0.001 0.000 0.861 135 T HN 0.317 nan 8.240 nan 0.000 0.456 136 L N -1.042 120.183 121.223 0.004 0.000 2.056 136 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 136 L C 2.791 179.538 176.870 -0.205 0.000 1.078 136 L CA 1.496 56.327 54.840 -0.014 0.000 0.749 136 L CB -0.680 41.455 42.059 0.128 0.000 0.901 136 L HN 0.186 nan 8.230 nan 0.000 0.433 137 Y N -0.699 119.605 120.300 0.007 0.000 2.165 137 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 137 Y C 2.694 178.432 175.900 -0.270 0.000 1.155 137 Y CA 1.210 59.250 58.100 -0.100 0.000 1.164 137 Y CB -0.388 38.075 38.460 0.006 0.000 0.978 137 Y HN 0.109 nan 8.280 nan 0.000 0.513 138 M N -0.695 118.879 119.600 -0.043 0.000 2.080 138 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 138 M C 2.160 178.356 176.300 -0.174 0.000 1.068 138 M CA 1.733 56.987 55.300 -0.078 0.000 1.109 138 M CB -1.827 30.750 32.600 -0.038 0.000 1.342 138 M HN 0.167 nan 8.290 nan 0.000 0.405 139 T N 1.403 115.745 114.554 -0.353 0.000 2.635 139 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 139 T C 1.860 175.867 174.700 -1.155 0.000 1.040 139 T CA 2.094 63.815 62.100 -0.632 0.000 1.156 139 T CB -0.432 68.095 68.868 -0.569 0.000 0.863 139 T HN 0.524 nan 8.240 nan 0.000 0.430 140 A N 1.151 123.137 122.820 -1.389 0.000 1.972 140 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 140 A C 2.322 179.478 177.584 -0.713 0.000 1.169 140 A CA 1.501 52.569 52.037 -1.615 0.000 0.635 140 A CB -0.675 17.274 19.000 -1.752 0.000 0.810 140 A HN 0.507 nan 8.150 nan 0.000 0.446 141 M N -1.272 118.084 119.600 -0.407 0.000 2.213 141 M HA -0.155 4.324 4.480 -0.000 0.000 0.263 141 M C 1.870 178.099 176.300 -0.118 0.000 1.062 141 M CA 1.267 56.462 55.300 -0.176 0.000 1.105 141 M CB -0.747 31.775 32.600 -0.131 0.000 1.385 141 M HN 0.515 nan 8.290 nan 0.000 0.417 142 H N -1.292 117.634 119.070 -0.239 0.000 2.489 142 H HA -0.156 4.400 4.556 -0.000 0.000 0.293 142 H C 1.353 176.879 175.328 0.330 0.000 1.066 142 H CA 1.100 57.132 56.048 -0.027 0.000 1.305 142 H CB 0.064 29.709 29.762 -0.194 0.000 1.386 142 H HN 0.540 nan 8.280 nan 0.000 0.551 143 W N -0.002 121.408 121.300 0.184 0.000 3.003 143 W HA 0.248 4.908 4.660 -0.000 0.000 0.257 143 W C 1.445 178.041 176.519 0.128 0.000 1.308 143 W CA 0.684 58.157 57.345 0.214 0.000 1.529 143 W CB -0.452 29.054 29.460 0.077 0.000 1.115 143 W HN 0.208 nan 8.180 nan 0.000 0.659 144 G N 0.788 109.742 108.800 0.258 0.000 2.221 144 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.265 144 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.265 144 G C 0.517 175.504 174.900 0.146 0.000 1.041 144 G CA 0.030 45.220 45.100 0.149 0.000 0.807 144 G HN 0.451 nan 8.290 nan 0.000 0.502 145 A N -1.012 121.902 122.820 0.158 0.000 2.332 145 A HA 0.712 5.032 4.320 -0.000 0.000 0.258 145 A C 0.569 178.219 177.584 0.112 0.000 1.087 145 A CA 0.161 52.293 52.037 0.159 0.000 0.802 145 A CB 1.103 20.204 19.000 0.168 0.000 1.042 145 A HN 1.179 nan 8.150 nan 0.000 0.489 146 V N 2.769 122.761 119.914 0.130 0.000 2.333 146 V HA 0.221 4.341 4.120 -0.000 0.000 0.274 146 V C -0.106 176.077 176.094 0.149 0.000 1.028 146 V CA -0.115 62.248 62.300 0.105 0.000 0.851 146 V CB 0.526 32.396 31.823 0.078 0.000 1.000 146 V HN 0.634 nan 8.190 nan 0.000 0.456 147 L N 5.204 126.515 121.223 0.147 0.000 2.319 147 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 147 L C 0.733 177.685 176.870 0.137 0.000 1.099 147 L CA -0.084 54.892 54.840 0.226 0.000 0.828 147 L CB 1.045 43.227 42.059 0.207 0.000 1.150 147 L HN 0.748 nan 8.230 nan 0.000 0.442 148 T N -0.022 114.630 114.554 0.163 0.000 3.444 148 T HA 0.342 4.692 4.350 -0.000 0.000 0.265 148 T C -2.127 172.608 174.700 0.060 0.000 1.537 148 T CA -1.634 60.509 62.100 0.071 0.000 1.530 148 T CB 0.238 69.131 68.868 0.042 0.000 0.958 148 T HN 0.295 nan 8.240 nan 0.000 0.684 149 P HA 0.226 nan 4.420 nan 0.000 0.272 149 P C -1.851 175.425 177.300 -0.039 0.000 1.230 149 P CA -1.148 61.963 63.100 0.018 0.000 0.788 149 P CB 0.916 32.539 31.700 -0.127 0.000 0.949 150 P HA -0.081 nan 4.420 nan 0.000 0.221 150 P C 1.095 178.333 177.300 -0.102 0.000 1.150 150 P CA 1.392 64.444 63.100 -0.081 0.000 0.800 150 P CB -0.361 31.300 31.700 -0.064 0.000 0.787 151 G N 0.711 109.386 108.800 -0.208 0.000 2.582 151 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.288 151 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.288 151 G C -0.376 174.214 174.900 -0.515 0.000 1.247 151 G CA 0.302 45.219 45.100 -0.304 0.000 0.972 151 G HN 0.306 nan 8.290 nan 0.000 0.557 152 Y N 1.530 121.719 120.300 -0.185 0.000 2.781 152 Y HA 0.404 4.954 4.550 -0.000 0.000 0.326 152 Y C 2.243 178.064 175.900 -0.132 0.000 1.019 152 Y CA 0.573 58.477 58.100 -0.326 0.000 1.372 152 Y CB 0.353 38.535 38.460 -0.463 0.000 1.260 152 Y HN 0.675 nan 8.280 nan 0.000 0.546 153 T N -3.757 110.828 114.554 0.052 0.000 3.148 153 T HA -0.002 4.348 4.350 -0.000 0.000 0.253 153 T C 0.270 174.956 174.700 -0.024 0.000 1.134 153 T CA 0.369 62.536 62.100 0.113 0.000 1.051 153 T CB 0.423 69.422 68.868 0.218 0.000 0.959 153 T HN 0.283 nan 8.240 nan 0.000 0.525 154 D N -0.331 119.943 120.400 -0.211 0.000 2.596 154 D HA 0.233 4.873 4.640 -0.000 0.000 0.234 154 D C -0.048 176.222 176.300 -0.051 0.000 1.181 154 D CA -0.392 53.415 54.000 -0.321 0.000 0.856 154 D CB 2.314 42.551 40.800 -0.938 0.000 1.498 154 D HN -0.189 nan 8.370 nan 0.000 0.446 155 E N 0.444 120.676 120.200 0.054 0.000 2.209 155 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 155 E C 1.661 178.371 176.600 0.184 0.000 0.993 155 E CA 0.574 57.106 56.400 0.221 0.000 0.819 155 E CB -0.049 29.708 29.700 0.096 0.000 0.745 155 E HN 0.249 nan 8.360 nan 0.000 0.477 156 V N 0.508 120.440 119.914 0.029 0.000 2.594 156 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 156 V C 1.657 177.762 176.094 0.018 0.000 1.069 156 V CA 1.043 63.354 62.300 0.019 0.000 1.082 156 V CB -0.230 31.581 31.823 -0.020 0.000 0.680 156 V HN 0.214 nan 8.190 nan 0.000 0.469 157 I N -0.203 120.340 120.570 -0.045 0.000 2.142 157 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 157 I C 2.394 178.468 176.117 -0.072 0.000 1.078 157 I CA 1.873 63.095 61.300 -0.131 0.000 1.343 157 I CB -1.694 36.117 38.000 -0.315 0.000 1.046 157 I HN 0.295 nan 8.210 nan 0.000 0.405 158 F N 1.578 121.598 119.950 0.116 0.000 2.091 158 F HA -0.230 4.296 4.527 -0.000 0.000 0.299 158 F C 2.520 178.351 175.800 0.052 0.000 1.103 158 F CA 1.581 59.648 58.000 0.112 0.000 1.228 158 F CB -0.921 38.119 39.000 0.067 0.000 0.984 158 F HN 0.062 nan 8.300 nan 0.000 0.477 159 K N -0.051 120.482 120.400 0.220 0.000 2.209 159 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 159 K C 1.861 178.507 176.600 0.076 0.000 1.048 159 K CA 1.557 57.915 56.287 0.119 0.000 0.940 159 K CB -0.377 32.172 32.500 0.081 0.000 0.729 159 K HN 0.321 nan 8.250 nan 0.000 0.451 160 S N -1.325 114.410 115.700 0.059 0.000 2.575 160 S HA 0.218 4.688 4.470 -0.000 0.000 0.215 160 S C 1.216 175.835 174.600 0.031 0.000 0.966 160 S CA 0.142 58.361 58.200 0.031 0.000 0.911 160 S CB 0.875 64.080 63.200 0.010 0.000 0.780 160 S HN 0.408 nan 8.310 nan 0.000 0.514 161 G N 0.345 109.177 108.800 0.054 0.000 2.260 161 G HA2 0.191 4.151 3.960 -0.000 0.000 0.179 161 G HA3 0.191 4.151 3.960 -0.000 0.000 0.179 161 G C 0.737 175.676 174.900 0.066 0.000 1.002 161 G CA -0.151 44.983 45.100 0.056 0.000 0.677 161 G HN 1.676 nan 8.290 nan 0.000 0.486 162 G N -0.079 108.750 108.800 0.049 0.000 2.324 162 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 162 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 162 G C -0.153 174.672 174.900 -0.125 0.000 1.079 162 G CA 0.613 45.743 45.100 0.050 0.000 1.026 162 G HN 1.218 nan 8.290 nan 0.000 0.506 163 N N 0.762 119.333 118.700 -0.215 0.000 2.469 163 N HA 0.357 5.097 4.740 -0.000 0.000 0.239 163 N C -0.511 174.709 175.510 -0.482 0.000 1.053 163 N CA -2.026 50.857 53.050 -0.278 0.000 0.937 163 N CB 1.485 39.911 38.487 -0.101 0.000 1.163 163 N HN 0.190 nan 8.380 nan 0.000 0.509 164 P HA -0.040 nan 4.420 nan 0.000 0.231 164 P C 0.547 177.578 177.300 -0.448 0.000 1.168 164 P CA 0.886 63.492 63.100 -0.822 0.000 0.779 164 P CB 0.094 31.194 31.700 -1.001 0.000 0.844 165 Y N 0.234 120.446 120.300 -0.147 0.000 2.420 165 Y HA 0.331 4.881 4.550 -0.000 0.000 0.292 165 Y C 1.607 177.565 175.900 0.097 0.000 1.119 165 Y CA 0.252 58.316 58.100 -0.059 0.000 1.229 165 Y CB 0.015 38.488 38.460 0.022 0.000 1.026 165 Y HN 0.016 nan 8.280 nan 0.000 0.554 166 G N -0.726 108.164 108.800 0.151 0.000 2.340 166 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 166 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 166 G C -1.621 173.308 174.900 0.048 0.000 1.488 166 G CA -0.755 44.418 45.100 0.121 0.000 0.878 166 G HN 0.204 nan 8.290 nan 0.000 0.618 167 A N 0.244 123.076 122.820 0.020 0.000 2.548 167 A HA 0.581 4.901 4.320 -0.000 0.000 0.247 167 A C 0.951 178.548 177.584 0.022 0.000 1.067 167 A CA 1.031 53.071 52.037 0.005 0.000 0.757 167 A CB -0.215 18.781 19.000 -0.006 0.000 0.996 167 A HN 2.251 nan 8.150 nan 0.000 0.504 168 S N 1.665 117.375 115.700 0.017 0.000 2.557 168 S HA 0.641 5.111 4.470 -0.000 0.000 0.291 168 S C -0.860 173.748 174.600 0.013 0.000 1.116 168 S CA -0.688 57.527 58.200 0.026 0.000 0.992 168 S CB 1.509 64.737 63.200 0.045 0.000 1.028 168 S HN 0.759 nan 8.310 nan 0.000 0.484 169 V N 2.925 122.845 119.914 0.009 0.000 2.417 169 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 169 V C 0.173 176.268 176.094 0.001 0.000 1.024 169 V CA -0.560 61.740 62.300 0.000 0.000 0.861 169 V CB 1.897 33.714 31.823 -0.010 0.000 0.985 169 V HN 1.026 nan 8.190 nan 0.000 0.436 170 T N 5.159 119.714 114.554 0.002 0.000 2.743 170 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 170 T C 0.467 175.164 174.700 -0.006 0.000 0.908 170 T CA -0.001 62.100 62.100 0.001 0.000 1.092 170 T CB 0.484 69.356 68.868 0.006 0.000 0.882 170 T HN 0.873 nan 8.240 nan 0.000 0.531 171 A N 4.378 127.191 122.820 -0.012 0.000 2.444 171 A HA 0.330 4.650 4.320 -0.000 0.000 0.273 171 A C 1.157 178.733 177.584 -0.015 0.000 1.136 171 A CA -0.679 51.348 52.037 -0.018 0.000 0.799 171 A CB -0.013 18.971 19.000 -0.028 0.000 1.081 171 A HN 0.850 nan 8.150 nan 0.000 0.509 172 N N 2.402 121.095 118.700 -0.012 0.000 2.194 172 N HA 0.225 4.965 4.740 -0.000 0.000 0.231 172 N C 0.890 176.395 175.510 -0.007 0.000 1.247 172 N CA 0.744 53.789 53.050 -0.008 0.000 0.884 172 N CB 0.349 38.834 38.487 -0.004 0.000 1.146 172 N HN 1.275 nan 8.380 nan 0.000 0.516 173 G N 0.518 109.312 108.800 -0.010 0.000 2.396 173 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.242 173 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.242 173 G C 0.134 175.031 174.900 -0.006 0.000 1.069 173 G CA 0.552 45.648 45.100 -0.006 0.000 0.633 173 G HN 0.626 nan 8.290 nan 0.000 0.517 174 Q N 2.505 122.301 119.800 -0.006 0.000 2.479 174 Q HA 0.479 4.819 4.340 -0.000 0.000 0.267 174 Q C -1.700 174.292 176.000 -0.013 0.000 1.071 174 Q CA -0.590 55.209 55.803 -0.007 0.000 0.935 174 Q CB 0.147 28.881 28.738 -0.006 0.000 1.295 174 Q HN 0.427 nan 8.270 nan 0.000 0.476 175 P HA 0.005 nan 4.420 nan 0.000 0.271 175 P C -0.997 176.286 177.300 -0.027 0.000 1.233 175 P CA -0.461 62.625 63.100 -0.024 0.000 0.789 175 P CB 0.415 32.100 31.700 -0.024 0.000 0.951 176 L N 1.400 122.601 121.223 -0.038 0.000 2.534 176 L HA 0.032 4.372 4.340 -0.000 0.000 0.271 176 L C 0.188 177.041 176.870 -0.029 0.000 1.178 176 L CA 0.559 55.377 54.840 -0.037 0.000 0.907 176 L CB -0.863 41.164 42.059 -0.054 0.000 1.164 176 L HN 0.237 nan 8.230 nan 0.000 0.482 177 L N 3.225 124.436 121.223 -0.020 0.000 2.456 177 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 177 L C 1.604 178.466 176.870 -0.015 0.000 1.189 177 L CA -0.058 54.773 54.840 -0.014 0.000 0.846 177 L CB 0.318 42.373 42.059 -0.007 0.000 1.111 177 L HN 0.630 nan 8.230 nan 0.000 0.475 178 E N 2.088 122.281 120.200 -0.012 0.000 2.160 178 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 178 E C 1.542 178.140 176.600 -0.004 0.000 0.991 178 E CA 1.449 57.843 56.400 -0.011 0.000 0.810 178 E CB 0.044 29.739 29.700 -0.008 0.000 0.742 178 E HN 0.588 nan 8.360 nan 0.000 0.466 179 N N 0.984 119.684 118.700 0.000 0.000 2.061 179 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 179 N C 1.241 176.753 175.510 0.004 0.000 1.030 179 N CA 1.659 54.713 53.050 0.007 0.000 0.856 179 N CB -0.427 38.067 38.487 0.012 0.000 1.023 179 N HN 0.305 nan 8.380 nan 0.000 0.424 180 D N 0.312 120.711 120.400 -0.003 0.000 2.123 180 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 180 D C 2.057 178.349 176.300 -0.013 0.000 0.976 180 D CA 0.541 54.536 54.000 -0.008 0.000 0.831 180 D CB -0.039 40.754 40.800 -0.013 0.000 0.974 180 D HN 0.275 nan 8.370 nan 0.000 0.469 181 R N 0.881 121.370 120.500 -0.019 0.000 2.083 181 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 181 R C 2.309 178.603 176.300 -0.009 0.000 1.137 181 R CA 1.376 57.462 56.100 -0.024 0.000 0.951 181 R CB -0.306 29.976 30.300 -0.030 0.000 0.851 181 R HN 0.078 nan 8.270 nan 0.000 0.434 182 A N 1.022 123.842 122.820 0.001 0.000 1.930 182 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 182 A C 2.257 179.863 177.584 0.037 0.000 1.175 182 A CA 1.861 53.907 52.037 0.016 0.000 0.627 182 A CB -0.534 18.474 19.000 0.013 0.000 0.815 182 A HN 0.459 nan 8.150 nan 0.000 0.443 183 S N -0.013 115.703 115.700 0.027 0.000 2.383 183 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 183 S C 1.894 176.516 174.600 0.036 0.000 1.026 183 S CA 1.284 59.508 58.200 0.039 0.000 0.981 183 S CB -0.703 62.502 63.200 0.008 0.000 0.818 183 S HN 0.464 nan 8.310 nan 0.000 0.472 184 I N 1.670 122.244 120.570 0.007 0.000 2.226 184 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 184 I C 3.108 179.219 176.117 -0.009 0.000 1.100 184 I CA 1.339 62.632 61.300 -0.012 0.000 1.374 184 I CB -0.302 37.679 38.000 -0.031 0.000 1.057 184 I HN 0.282 nan 8.210 nan 0.000 0.413 185 R N -0.457 120.048 120.500 0.008 0.000 2.073 185 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 185 R C 2.400 178.719 176.300 0.033 0.000 1.134 185 R CA 1.772 57.880 56.100 0.013 0.000 0.952 185 R CB -0.695 29.617 30.300 0.020 0.000 0.850 185 R HN 0.420 nan 8.270 nan 0.000 0.433 186 H N 1.106 120.164 119.070 -0.020 0.000 2.321 186 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 186 H C 2.187 177.502 175.328 -0.022 0.000 1.087 186 H CA 2.166 58.203 56.048 -0.018 0.000 1.319 186 H CB -0.186 29.564 29.762 -0.020 0.000 1.379 186 H HN 0.179 nan 8.280 nan 0.000 0.501 187 Q N -0.094 119.584 119.800 -0.203 0.000 2.062 187 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 187 Q C 2.278 178.164 176.000 -0.190 0.000 0.996 187 Q CA 2.705 58.371 55.803 -0.227 0.000 0.859 187 Q CB -0.132 28.552 28.738 -0.090 0.000 0.920 187 Q HN 0.438 nan 8.270 nan 0.000 0.415 188 V N 0.526 120.371 119.914 -0.115 0.000 2.379 188 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 188 V C 2.472 178.519 176.094 -0.078 0.000 1.044 188 V CA 1.962 64.215 62.300 -0.079 0.000 1.036 188 V CB -0.760 31.035 31.823 -0.046 0.000 0.664 188 V HN 0.375 nan 8.190 nan 0.000 0.453 189 R N 0.305 120.757 120.500 -0.080 0.000 2.094 189 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 189 R C 2.541 178.789 176.300 -0.087 0.000 1.137 189 R CA 2.358 58.423 56.100 -0.058 0.000 0.943 189 R CB -0.310 29.978 30.300 -0.021 0.000 0.850 189 R HN 0.428 nan 8.270 nan 0.000 0.433 190 R N 0.411 120.799 120.500 -0.187 0.000 2.083 190 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 190 R C 2.427 178.664 176.300 -0.104 0.000 1.137 190 R CA 2.240 58.231 56.100 -0.181 0.000 0.951 190 R CB -0.299 29.782 30.300 -0.365 0.000 0.851 190 R HN 0.371 nan 8.270 nan 0.000 0.434 191 Q N -0.160 119.578 119.800 -0.103 0.000 2.096 191 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 191 Q C 1.974 177.953 176.000 -0.035 0.000 0.982 191 Q CA 2.117 57.887 55.803 -0.056 0.000 0.850 191 Q CB 0.032 28.739 28.738 -0.052 0.000 0.901 191 Q HN 0.310 nan 8.270 nan 0.000 0.422 192 V N 1.170 121.063 119.914 -0.036 0.000 2.287 192 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 192 V C 2.013 178.095 176.094 -0.019 0.000 1.053 192 V CA 2.306 64.593 62.300 -0.023 0.000 1.027 192 V CB -0.584 31.230 31.823 -0.016 0.000 0.646 192 V HN 0.437 nan 8.190 nan 0.000 0.447 193 E N -0.101 120.086 120.200 -0.020 0.000 2.077 193 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 193 E C 2.235 178.830 176.600 -0.009 0.000 0.989 193 E CA 1.313 57.706 56.400 -0.011 0.000 0.800 193 E CB -0.226 29.470 29.700 -0.007 0.000 0.746 193 E HN 0.490 nan 8.360 nan 0.000 0.452 194 L N 0.640 121.855 121.223 -0.013 0.000 2.056 194 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 194 L C 2.528 179.396 176.870 -0.004 0.000 1.078 194 L CA 1.241 56.078 54.840 -0.006 0.000 0.749 194 L CB -0.438 41.618 42.059 -0.005 0.000 0.901 194 L HN 0.184 nan 8.230 nan 0.000 0.433 195 T N -0.317 114.232 114.554 -0.008 0.000 2.777 195 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 195 T C 2.027 176.718 174.700 -0.016 0.000 1.040 195 T CA 1.135 63.229 62.100 -0.010 0.000 1.141 195 T CB -0.275 68.583 68.868 -0.017 0.000 0.868 195 T HN 0.426 nan 8.240 nan 0.000 0.444 196 A N 2.112 124.923 122.820 -0.016 0.000 1.883 196 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 196 A C 2.273 179.851 177.584 -0.010 0.000 1.186 196 A CA 1.800 53.828 52.037 -0.015 0.000 0.624 196 A CB -0.521 18.472 19.000 -0.011 0.000 0.822 196 A HN 0.480 nan 8.150 nan 0.000 0.444 197 K N -0.554 119.843 120.400 -0.006 0.000 2.032 197 K HA -0.064 4.255 4.320 -0.000 0.000 0.209 197 K C 2.005 178.604 176.600 -0.002 0.000 1.048 197 K CA 1.340 57.626 56.287 -0.002 0.000 0.927 197 K CB -0.411 32.089 32.500 0.001 0.000 0.712 197 K HN 0.470 nan 8.250 nan 0.000 0.441 198 L N 1.190 122.412 121.223 -0.002 0.000 2.013 198 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 198 L C 2.225 179.091 176.870 -0.006 0.000 1.073 198 L CA 1.543 56.382 54.840 -0.001 0.000 0.753 198 L CB -0.230 41.830 42.059 0.002 0.000 0.890 198 L HN 0.263 nan 8.230 nan 0.000 0.432 199 L N -0.899 120.317 121.223 -0.012 0.000 2.072 199 L HA -0.208 4.131 4.340 -0.000 0.000 0.205 199 L C 2.396 179.257 176.870 -0.014 0.000 1.079 199 L CA 1.079 55.908 54.840 -0.018 0.000 0.752 199 L CB -0.530 41.512 42.059 -0.030 0.000 0.906 199 L HN 0.276 nan 8.230 nan 0.000 0.436 200 E N 0.425 120.619 120.200 -0.011 0.000 2.038 200 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 200 E C 2.168 178.765 176.600 -0.005 0.000 1.000 200 E CA 1.332 57.728 56.400 -0.007 0.000 0.803 200 E CB -0.327 29.370 29.700 -0.005 0.000 0.750 200 E HN 0.523 nan 8.360 nan 0.000 0.448 201 G N -0.142 108.656 108.800 -0.003 0.000 2.534 201 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 201 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 201 G C 1.307 176.206 174.900 -0.002 0.000 1.128 201 G CA 0.565 45.664 45.100 -0.002 0.000 0.784 201 G HN 0.358 nan 8.290 nan 0.000 0.542 202 G N -0.582 108.215 108.800 -0.004 0.000 3.088 202 G HA2 0.349 4.309 3.960 -0.000 0.000 0.212 202 G HA3 0.349 4.309 3.960 -0.000 0.000 0.212 202 G C 0.486 175.382 174.900 -0.006 0.000 1.173 202 G CA 0.728 45.825 45.100 -0.005 0.000 0.779 202 G HN 0.478 nan 8.290 nan 0.000 0.540 203 S N 0.000 115.697 115.700 -0.006 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517