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 1uz6_1_V DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATXXXX DATA SEQUENCE XXPIVKSFNR NR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 I N 1.170 121.741 120.570 0.002 0.000 2.505 2 I HA 0.090 4.259 4.170 -0.000 0.000 0.287 2 I C 0.169 176.300 176.117 0.024 0.000 1.104 2 I CA -0.191 61.114 61.300 0.008 0.000 1.387 2 I CB 0.441 38.438 38.000 -0.005 0.000 1.404 2 I HN 0.030 nan 8.210 nan 0.000 0.528 3 V N 7.932 127.866 119.914 0.034 0.000 2.461 3 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 3 V C 0.456 176.586 176.094 0.059 0.000 1.047 3 V CA -0.475 61.854 62.300 0.048 0.000 0.955 3 V CB 1.163 33.012 31.823 0.045 0.000 0.988 3 V HN 0.560 nan 8.190 nan 0.000 0.471 4 M N 3.939 123.584 119.600 0.075 0.000 2.238 4 M HA 0.465 4.945 4.480 -0.000 0.000 0.350 4 M C -0.202 176.159 176.300 0.102 0.000 1.138 4 M CA -0.080 55.275 55.300 0.091 0.000 1.040 4 M CB 1.336 33.989 32.600 0.088 0.000 1.639 4 M HN 0.581 nan 8.290 nan 0.000 0.451 5 T N 4.125 118.739 114.554 0.100 0.000 2.848 5 T HA 0.677 5.027 4.350 -0.000 0.000 0.285 5 T C -0.378 174.389 174.700 0.113 0.000 0.995 5 T CA -0.798 61.359 62.100 0.095 0.000 0.970 5 T CB 2.062 70.972 68.868 0.071 0.000 0.976 5 T HN 0.695 nan 8.240 nan 0.000 0.441 6 Q N 1.182 121.049 119.800 0.111 0.000 2.590 6 Q HA 0.807 5.147 4.340 -0.000 0.000 0.295 6 Q C -1.166 174.883 176.000 0.082 0.000 0.973 6 Q CA -1.462 54.417 55.803 0.126 0.000 0.768 6 Q CB 1.618 30.466 28.738 0.182 0.000 1.479 6 Q HN 0.657 nan 8.270 nan 0.000 0.419 7 A N 0.475 123.343 122.820 0.081 0.000 2.425 7 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 7 A C 0.978 178.538 177.584 -0.039 0.000 1.077 7 A CA 0.328 52.393 52.037 0.046 0.000 0.781 7 A CB 0.247 19.294 19.000 0.078 0.000 1.020 7 A HN 0.974 nan 8.150 nan 0.000 0.494 8 A N 0.951 123.691 122.820 -0.134 0.000 2.014 8 A HA 0.381 4.701 4.320 -0.000 0.000 0.218 8 A C 0.169 177.294 177.584 -0.766 0.000 1.163 8 A CA 0.944 52.690 52.037 -0.485 0.000 0.652 8 A CB -0.233 18.397 19.000 -0.617 0.000 0.808 8 A HN 0.693 nan 8.150 nan 0.000 0.449 9 F N -0.996 118.983 119.950 0.048 0.000 2.581 9 F HA 0.429 4.955 4.527 -0.001 0.000 0.311 9 F C 0.470 176.302 175.800 0.053 0.000 1.113 9 F CA -0.830 57.200 58.000 0.050 0.000 0.935 9 F CB 1.608 40.629 39.000 0.034 0.000 1.232 9 F HN 0.033 nan 8.300 nan 0.000 0.445 10 S N 2.058 117.902 115.700 0.240 0.000 2.632 10 S HA 0.403 4.872 4.470 -0.000 0.000 0.267 10 S C -0.072 174.617 174.600 0.148 0.000 1.276 10 S CA -0.924 57.367 58.200 0.152 0.000 0.998 10 S CB 0.694 63.957 63.200 0.105 0.000 0.953 10 S HN 0.576 nan 8.310 nan 0.000 0.547 11 N N 2.472 121.229 118.700 0.095 0.000 2.453 11 N HA 0.242 4.982 4.740 -0.000 0.000 0.253 11 N C -2.504 173.054 175.510 0.080 0.000 1.252 11 N CA -0.979 52.115 53.050 0.075 0.000 0.917 11 N CB 0.067 38.584 38.487 0.049 0.000 1.117 11 N HN 0.554 nan 8.380 nan 0.000 0.442 12 P HA 0.021 nan 4.420 nan 0.000 0.267 12 P C -0.583 176.761 177.300 0.072 0.000 1.209 12 P CA 0.086 63.252 63.100 0.111 0.000 0.763 12 P CB 0.483 32.274 31.700 0.151 0.000 0.816 13 V N 4.538 124.486 119.914 0.055 0.000 2.398 13 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 13 V C 0.799 176.892 176.094 -0.002 0.000 1.026 13 V CA -0.353 61.956 62.300 0.015 0.000 0.868 13 V CB 1.287 33.108 31.823 -0.003 0.000 0.982 13 V HN 0.491 nan 8.190 nan 0.000 0.443 14 T N 6.275 120.821 114.554 -0.015 0.000 2.928 14 T HA 0.285 4.635 4.350 -0.000 0.000 0.305 14 T C 0.266 174.941 174.700 -0.043 0.000 1.035 14 T CA -0.107 61.973 62.100 -0.033 0.000 1.145 14 T CB 0.159 69.010 68.868 -0.029 0.000 0.963 14 T HN 0.365 nan 8.240 nan 0.000 0.545 15 L N 2.793 123.984 121.223 -0.054 0.000 2.525 15 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 15 L C 1.705 178.546 176.870 -0.048 0.000 1.218 15 L CA 0.812 55.621 54.840 -0.052 0.000 0.878 15 L CB -0.084 41.941 42.059 -0.057 0.000 1.127 15 L HN 1.055 nan 8.230 nan 0.000 0.492 16 G N 1.537 110.306 108.800 -0.051 0.000 2.253 16 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 16 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 16 G C 0.475 175.341 174.900 -0.056 0.000 0.998 16 G CA 0.335 45.404 45.100 -0.051 0.000 0.621 16 G HN 0.615 nan 8.290 nan 0.000 0.524 17 T N 0.567 115.088 114.554 -0.056 0.000 2.862 17 T HA 0.613 4.963 4.350 -0.000 0.000 0.276 17 T C 0.662 175.316 174.700 -0.078 0.000 0.974 17 T CA 0.574 62.639 62.100 -0.058 0.000 0.966 17 T CB 0.975 69.817 68.868 -0.043 0.000 1.072 17 T HN 0.310 nan 8.240 nan 0.000 0.538 18 S N 1.096 116.747 115.700 -0.081 0.000 2.585 18 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 18 S C -0.275 174.261 174.600 -0.107 0.000 1.241 18 S CA -0.823 57.312 58.200 -0.109 0.000 1.041 18 S CB 1.290 64.428 63.200 -0.104 0.000 0.987 18 S HN 0.875 nan 8.310 nan 0.000 0.512 19 A N 1.818 124.550 122.820 -0.147 0.000 2.337 19 A HA 0.802 5.122 4.320 -0.000 0.000 0.331 19 A C -0.409 177.075 177.584 -0.168 0.000 1.137 19 A CA -0.684 51.267 52.037 -0.143 0.000 0.807 19 A CB 1.058 19.956 19.000 -0.171 0.000 1.250 19 A HN 0.636 nan 8.150 nan 0.000 0.468 20 S N 0.894 116.516 115.700 -0.131 0.000 2.779 20 S HA 0.507 4.977 4.470 -0.000 0.000 0.293 20 S C -0.922 173.621 174.600 -0.096 0.000 1.150 20 S CA -0.161 57.964 58.200 -0.125 0.000 1.057 20 S CB 0.628 63.783 63.200 -0.074 0.000 1.021 20 S HN 0.534 nan 8.310 nan 0.000 0.485 21 I N 2.592 123.076 120.570 -0.144 0.000 2.378 21 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 21 I C 0.184 176.354 176.117 0.087 0.000 0.992 21 I CA -0.199 61.072 61.300 -0.049 0.000 1.154 21 I CB 1.882 39.813 38.000 -0.114 0.000 1.315 21 I HN 0.455 nan 8.210 nan 0.000 0.448 22 S N 4.289 120.099 115.700 0.183 0.000 2.646 22 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 22 S C -0.739 174.088 174.600 0.378 0.000 1.222 22 S CA -0.607 57.743 58.200 0.250 0.000 1.014 22 S CB 1.887 65.174 63.200 0.146 0.000 0.991 22 S HN 0.748 nan 8.310 nan 0.000 0.533 23 c N 1.591 120.414 118.600 0.372 0.000 3.090 23 c HA 0.731 5.301 4.570 -0.000 0.000 0.347 23 c C -1.220 173.004 174.090 0.224 0.000 1.147 23 c CA -0.573 55.951 56.329 0.324 0.000 1.305 23 c CB 1.354 44.068 42.510 0.339 0.000 1.692 23 c HN 1.013 nan 8.230 nan 0.000 0.506 24 R N 2.193 122.779 120.500 0.144 0.000 2.670 24 R HA 0.732 5.071 4.340 -0.000 0.000 0.289 24 R C -0.845 175.507 176.300 0.086 0.000 0.965 24 R CA 0.028 56.152 56.100 0.040 0.000 0.899 24 R CB 2.039 32.356 30.300 0.028 0.000 1.173 24 R HN 0.781 nan 8.270 nan 0.000 0.456 25 S N 0.234 115.956 115.700 0.036 0.000 2.472 25 S HA 0.193 4.663 4.470 -0.000 0.000 0.303 25 S C 0.773 175.393 174.600 0.033 0.000 1.099 25 S CA -0.416 57.843 58.200 0.097 0.000 1.077 25 S CB 1.181 64.496 63.200 0.191 0.000 1.031 25 S HN 0.707 nan 8.310 nan 0.000 0.487 26 S N 2.694 118.417 115.700 0.039 0.000 2.555 26 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 26 S C 1.047 175.657 174.600 0.016 0.000 0.978 26 S CA 0.989 59.202 58.200 0.021 0.000 0.934 26 S CB -0.194 63.020 63.200 0.024 0.000 0.766 26 S HN 0.818 nan 8.310 nan 0.000 0.533 27 S N 0.615 116.352 115.700 0.061 0.000 2.615 27 S HA 0.093 4.563 4.470 -0.000 0.000 0.277 27 S C 0.981 175.607 174.600 0.044 0.000 1.068 27 S CA 0.040 58.265 58.200 0.041 0.000 1.315 27 S CB -0.767 62.449 63.200 0.027 0.000 1.193 27 S HN 0.565 nan 8.310 nan 0.000 0.656 28 N N 2.440 121.180 118.700 0.066 0.000 2.461 28 N HA 0.238 4.978 4.740 -0.000 0.000 0.188 28 N C 1.383 176.914 175.510 0.035 0.000 1.134 28 N CA 1.016 54.101 53.050 0.057 0.000 0.878 28 N CB -0.555 37.984 38.487 0.086 0.000 0.972 28 N HN 0.799 nan 8.380 nan 0.000 0.456 29 G N -0.109 108.709 108.800 0.029 0.000 2.199 29 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 29 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 29 G C -0.109 174.767 174.900 -0.040 0.000 0.982 29 G CA 0.253 45.353 45.100 0.000 0.000 0.632 29 G HN 0.411 nan 8.290 nan 0.000 0.529 30 I N 1.774 122.305 120.570 -0.065 0.000 2.396 30 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 30 I C 0.352 176.287 176.117 -0.304 0.000 0.999 30 I CA -0.250 60.899 61.300 -0.252 0.000 1.310 30 I CB 1.537 39.285 38.000 -0.419 0.000 1.404 30 I HN -0.010 nan 8.210 nan 0.000 0.496 31 T N 5.860 120.202 114.554 -0.354 0.000 2.749 31 T HA 0.280 4.630 4.350 -0.000 0.000 0.287 31 T C -0.277 174.121 174.700 -0.503 0.000 0.970 31 T CA -0.133 61.805 62.100 -0.269 0.000 0.980 31 T CB 0.102 68.878 68.868 -0.154 0.000 0.924 31 T HN 0.213 nan 8.240 nan 0.000 0.456 32 Y N 3.459 123.615 120.300 -0.240 0.000 2.826 32 Y HA 0.399 4.948 4.550 -0.000 0.000 0.371 32 Y C 0.063 175.651 175.900 -0.521 0.000 1.252 32 Y CA -0.753 57.144 58.100 -0.339 0.000 1.813 32 Y CB -0.178 38.183 38.460 -0.166 0.000 1.913 32 Y HN 0.406 nan 8.280 nan 0.000 0.447 33 L N 1.168 121.977 121.223 -0.690 0.000 2.317 33 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 33 L C -1.512 174.820 176.870 -0.896 0.000 1.024 33 L CA -0.945 53.446 54.840 -0.748 0.000 0.810 33 L CB 0.707 42.207 42.059 -0.931 0.000 1.240 33 L HN 0.140 nan 8.230 nan 0.000 0.427 34 Y N 2.411 122.521 120.300 -0.317 0.000 2.499 34 Y HA 0.564 5.113 4.550 -0.000 0.000 0.347 34 Y C -1.299 174.437 175.900 -0.274 0.000 0.987 34 Y CA -0.454 57.563 58.100 -0.137 0.000 1.044 34 Y CB 1.672 40.195 38.460 0.106 0.000 1.245 34 Y HN 0.534 nan 8.280 nan 0.000 0.461 35 W N 2.139 123.511 121.300 0.118 0.000 2.683 35 W HA 0.613 5.272 4.660 -0.001 0.000 0.329 35 W C -1.510 175.027 176.519 0.030 0.000 1.037 35 W CA -0.754 56.692 57.345 0.168 0.000 1.232 35 W CB 1.126 30.673 29.460 0.146 0.000 1.390 35 W HN 0.359 nan 8.180 nan 0.000 0.465 36 Y N 3.050 123.664 120.300 0.523 0.000 2.487 36 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 36 Y C -0.154 175.937 175.900 0.318 0.000 1.076 36 Y CA -1.330 56.990 58.100 0.367 0.000 1.115 36 Y CB 1.729 40.390 38.460 0.335 0.000 1.235 36 Y HN 0.155 nan 8.280 nan 0.000 0.468 37 L N 3.049 124.432 121.223 0.267 0.000 2.362 37 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 37 L C -1.424 175.459 176.870 0.022 0.000 0.998 37 L CA -0.613 54.193 54.840 -0.056 0.000 0.820 37 L CB 1.942 43.854 42.059 -0.245 0.000 1.270 37 L HN 0.772 nan 8.230 nan 0.000 0.415 38 Q N 4.812 124.613 119.800 0.002 0.000 2.357 38 Q HA 0.350 4.690 4.340 -0.000 0.000 0.266 38 Q C -1.096 174.890 176.000 -0.023 0.000 1.021 38 Q CA -0.612 55.217 55.803 0.043 0.000 0.784 38 Q CB 1.659 30.495 28.738 0.164 0.000 1.243 38 Q HN 0.597 nan 8.270 nan 0.000 0.465 39 K N 3.490 123.875 120.400 -0.024 0.000 2.126 39 K HA 0.368 4.688 4.320 -0.000 0.000 0.257 39 K C -2.411 174.194 176.600 0.007 0.000 1.007 39 K CA -1.836 54.441 56.287 -0.017 0.000 0.928 39 K CB 0.497 32.991 32.500 -0.010 0.000 1.013 39 K HN 0.412 nan 8.250 nan 0.000 0.473 40 P HA -0.063 nan 4.420 nan 0.000 0.260 40 P C 0.361 177.674 177.300 0.021 0.000 1.185 40 P CA 0.943 64.060 63.100 0.028 0.000 0.763 40 P CB 0.291 32.013 31.700 0.036 0.000 0.776 41 G N 1.978 110.790 108.800 0.020 0.000 2.162 41 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.260 41 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.260 41 G C 0.006 174.907 174.900 0.002 0.000 0.976 41 G CA -0.140 44.967 45.100 0.012 0.000 0.655 41 G HN 0.576 nan 8.290 nan 0.000 0.533 42 Q N -0.139 119.662 119.800 0.000 0.000 2.416 42 Q HA 0.655 4.995 4.340 -0.000 0.000 0.279 42 Q C 0.466 176.456 176.000 -0.016 0.000 1.101 42 Q CA -0.238 55.561 55.803 -0.007 0.000 0.830 42 Q CB 1.818 30.554 28.738 -0.002 0.000 1.402 42 Q HN 0.558 nan 8.270 nan 0.000 0.445 43 S N 0.334 116.018 115.700 -0.026 0.000 2.614 43 S HA 0.431 4.901 4.470 -0.000 0.000 0.265 43 S C -2.380 172.204 174.600 -0.026 0.000 1.303 43 S CA -1.082 57.090 58.200 -0.046 0.000 1.000 43 S CB 0.171 63.337 63.200 -0.057 0.000 0.935 43 S HN 0.259 nan 8.310 nan 0.000 0.551 44 P HA 0.204 nan 4.420 nan 0.000 0.269 44 P C -1.058 176.309 177.300 0.112 0.000 1.209 44 P CA -0.165 62.950 63.100 0.024 0.000 0.776 44 P CB 0.162 31.794 31.700 -0.114 0.000 0.876 45 Q N 1.324 121.237 119.800 0.189 0.000 2.323 45 Q HA 0.565 4.905 4.340 -0.000 0.000 0.271 45 Q C -1.117 174.998 176.000 0.192 0.000 1.048 45 Q CA -1.263 54.639 55.803 0.165 0.000 0.792 45 Q CB 1.348 30.120 28.738 0.057 0.000 1.280 45 Q HN 0.162 nan 8.270 nan 0.000 0.441 46 L N 3.608 124.891 121.223 0.100 0.000 2.462 46 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 46 L C -0.278 176.555 176.870 -0.062 0.000 1.166 46 L CA 0.442 55.173 54.840 -0.182 0.000 0.880 46 L CB 0.348 42.307 42.059 -0.166 0.000 1.142 46 L HN 0.947 nan 8.230 nan 0.000 0.473 47 L N 5.207 126.395 121.223 -0.059 0.000 2.262 47 L HA 0.306 4.645 4.340 -0.000 0.000 0.197 47 L C 0.256 177.147 176.870 0.035 0.000 1.073 47 L CA 0.374 55.177 54.840 -0.062 0.000 0.800 47 L CB 0.023 42.010 42.059 -0.121 0.000 0.987 47 L HN 0.473 nan 8.230 nan 0.000 0.470 48 I N -0.777 119.866 120.570 0.121 0.000 2.619 48 I HA 0.248 4.417 4.170 -0.000 0.000 0.292 48 I C -1.494 174.735 176.117 0.187 0.000 1.100 48 I CA -0.836 60.539 61.300 0.124 0.000 1.043 48 I CB 2.422 40.526 38.000 0.175 0.000 1.239 48 I HN -0.043 nan 8.210 nan 0.000 0.420 49 Y N 2.471 122.785 120.300 0.023 0.000 2.477 49 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 49 Y C -0.161 175.593 175.900 -0.243 0.000 0.981 49 Y CA -1.326 56.758 58.100 -0.026 0.000 1.033 49 Y CB 1.247 39.853 38.460 0.243 0.000 1.245 49 Y HN 0.668 nan 8.280 nan 0.000 0.455 50 Q N 4.159 123.645 119.800 -0.522 0.000 2.451 50 Q HA -0.344 3.996 4.340 -0.000 0.000 0.305 50 Q C 0.523 176.273 176.000 -0.417 0.000 1.345 50 Q CA 0.872 56.340 55.803 -0.558 0.000 0.854 50 Q CB -1.112 27.408 28.738 -0.364 0.000 1.162 50 Q HN 1.081 nan 8.270 nan 0.000 0.440 51 M N -1.775 117.606 119.600 -0.365 0.000 2.814 51 M HA -0.367 4.113 4.480 -0.000 0.000 0.150 51 M C 0.805 177.017 176.300 -0.146 0.000 0.693 51 M CA 2.871 58.050 55.300 -0.202 0.000 0.575 51 M CB -1.615 30.874 32.600 -0.185 0.000 2.110 51 M HN 0.694 nan 8.290 nan 0.000 0.260 52 S N -0.657 114.919 115.700 -0.207 0.000 2.593 52 S HA 0.433 4.903 4.470 -0.000 0.000 0.236 52 S C 0.025 174.479 174.600 -0.244 0.000 0.991 52 S CA -0.316 57.779 58.200 -0.175 0.000 0.963 52 S CB -0.133 62.982 63.200 -0.142 0.000 0.865 52 S HN 0.615 nan 8.310 nan 0.000 0.488 53 N N 2.328 120.775 118.700 -0.421 0.000 2.443 53 N HA 0.336 5.076 4.740 -0.000 0.000 0.269 53 N C -1.142 174.071 175.510 -0.495 0.000 0.985 53 N CA -0.511 52.167 53.050 -0.619 0.000 0.921 53 N CB 1.519 39.180 38.487 -1.377 0.000 1.195 53 N HN 0.161 nan 8.380 nan 0.000 0.492 54 L N 1.713 122.811 121.223 -0.210 0.000 2.416 54 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 54 L C 1.232 178.130 176.870 0.045 0.000 1.161 54 L CA 0.025 54.832 54.840 -0.056 0.000 0.845 54 L CB 0.138 42.197 42.059 -0.000 0.000 1.119 54 L HN 0.506 nan 8.230 nan 0.000 0.464 55 A N 3.181 126.083 122.820 0.136 0.000 2.296 55 A HA 0.272 4.592 4.320 -0.000 0.000 0.264 55 A C 0.553 178.206 177.584 0.115 0.000 1.097 55 A CA -0.260 51.908 52.037 0.218 0.000 0.811 55 A CB 0.288 19.388 19.000 0.166 0.000 1.072 55 A HN 0.720 nan 8.150 nan 0.000 0.495 56 S N -0.496 115.265 115.700 0.103 0.000 2.525 56 S HA 0.410 4.880 4.470 -0.000 0.000 0.285 56 S C 1.342 175.969 174.600 0.046 0.000 1.283 56 S CA 1.021 59.261 58.200 0.067 0.000 1.072 56 S CB -0.389 62.843 63.200 0.054 0.000 0.867 56 S HN 2.427 nan 8.310 nan 0.000 0.492 57 G N 2.966 111.791 108.800 0.042 0.000 2.176 57 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 57 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 57 G C 0.019 174.941 174.900 0.037 0.000 0.979 57 G CA 0.102 45.224 45.100 0.036 0.000 0.641 57 G HN 0.994 nan 8.290 nan 0.000 0.530 58 V N 3.132 123.067 119.914 0.035 0.000 2.432 58 V HA 0.521 4.640 4.120 -0.000 0.000 0.275 58 V C -0.966 175.185 176.094 0.096 0.000 1.043 58 V CA -1.295 61.022 62.300 0.028 0.000 0.925 58 V CB 1.405 33.211 31.823 -0.029 0.000 0.985 58 V HN 0.278 nan 8.190 nan 0.000 0.466 59 P HA 0.216 nan 4.420 nan 0.000 0.276 59 P C -0.023 177.395 177.300 0.196 0.000 1.244 59 P CA -0.383 62.819 63.100 0.171 0.000 0.801 59 P CB 0.792 32.600 31.700 0.181 0.000 1.006 60 D N 1.168 121.628 120.400 0.100 0.000 2.392 60 D HA -0.137 4.503 4.640 -0.000 0.000 0.228 60 D C 1.283 177.598 176.300 0.026 0.000 1.003 60 D CA 0.694 54.732 54.000 0.062 0.000 0.917 60 D CB -0.444 40.370 40.800 0.023 0.000 0.890 60 D HN 0.342 nan 8.370 nan 0.000 0.532 61 R N -0.612 119.889 120.500 0.002 0.000 2.152 61 R HA -0.004 4.335 4.340 -0.000 0.000 0.232 61 R C 0.137 176.253 176.300 -0.306 0.000 1.117 61 R CA 0.476 56.472 56.100 -0.174 0.000 0.981 61 R CB -0.271 29.866 30.300 -0.272 0.000 0.870 61 R HN 0.208 nan 8.270 nan 0.000 0.451 62 F N 0.703 120.619 119.950 -0.057 0.000 2.404 62 F HA 0.186 4.713 4.527 -0.000 0.000 0.345 62 F C 0.536 176.274 175.800 -0.104 0.000 1.110 62 F CA -0.393 57.552 58.000 -0.092 0.000 1.130 62 F CB 1.509 40.477 39.000 -0.053 0.000 1.129 62 F HN -0.134 nan 8.300 nan 0.000 0.500 63 S N 1.237 116.935 115.700 -0.005 0.000 2.533 63 S HA 0.662 5.131 4.470 -0.000 0.000 0.271 63 S C -1.060 173.477 174.600 -0.105 0.000 1.143 63 S CA -0.840 57.334 58.200 -0.043 0.000 0.891 63 S CB 1.726 64.894 63.200 -0.054 0.000 1.105 63 S HN 0.530 nan 8.310 nan 0.000 0.468 64 S N 1.130 116.794 115.700 -0.059 0.000 2.532 64 S HA 0.911 5.380 4.470 -0.000 0.000 0.301 64 S C -0.546 174.083 174.600 0.049 0.000 1.083 64 S CA -0.004 58.188 58.200 -0.013 0.000 1.025 64 S CB 1.175 64.468 63.200 0.155 0.000 1.056 64 S HN 1.743 nan 8.310 nan 0.000 0.494 65 S N 2.135 117.900 115.700 0.108 0.000 2.596 65 S HA 0.982 5.452 4.470 -0.000 0.000 0.270 65 S C -0.195 174.537 174.600 0.221 0.000 1.155 65 S CA -0.022 58.250 58.200 0.119 0.000 0.827 65 S CB 1.132 64.365 63.200 0.055 0.000 1.130 65 S HN 1.765 nan 8.310 nan 0.000 0.467 66 G N 0.260 109.178 108.800 0.198 0.000 2.356 66 G HA2 0.494 4.454 3.960 -0.000 0.000 0.288 66 G HA3 0.494 4.454 3.960 -0.000 0.000 0.288 66 G C -1.242 173.763 174.900 0.175 0.000 1.302 66 G CA -0.114 45.116 45.100 0.216 0.000 0.887 66 G HN 2.090 nan 8.290 nan 0.000 0.521 67 S N -1.275 114.476 115.700 0.085 0.000 2.626 67 S HA 0.719 5.189 4.470 -0.000 0.000 0.275 67 S C 0.847 175.447 174.600 0.001 0.000 1.175 67 S CA 0.672 58.922 58.200 0.083 0.000 0.982 67 S CB 1.200 64.421 63.200 0.035 0.000 1.093 67 S HN 2.913 nan 8.310 nan 0.000 0.472 68 G N 3.008 111.881 108.800 0.123 0.000 5.229 68 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.250 68 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.250 68 G C 0.931 175.798 174.900 -0.055 0.000 1.380 68 G CA 1.107 46.247 45.100 0.066 0.000 0.933 68 G HN 1.083 nan 8.290 nan 0.000 0.731 69 T N -0.111 114.255 114.554 -0.313 0.000 3.026 69 T HA 0.341 4.691 4.350 -0.000 0.000 0.245 69 T C 0.094 174.363 174.700 -0.719 0.000 1.004 69 T CA 1.037 62.915 62.100 -0.370 0.000 1.069 69 T CB 0.295 69.060 68.868 -0.172 0.000 1.005 69 T HN 0.504 nan 8.240 nan 0.000 0.472 70 D N 0.275 120.223 120.400 -0.754 0.000 2.278 70 D HA 0.538 5.177 4.640 -0.000 0.000 0.245 70 D C -1.373 174.497 176.300 -0.716 0.000 1.052 70 D CA -0.527 53.110 54.000 -0.605 0.000 0.834 70 D CB 0.761 41.417 40.800 -0.240 0.000 1.194 70 D HN -0.012 nan 8.370 nan 0.000 0.481 71 F N 0.726 120.748 119.950 0.121 0.000 2.603 71 F HA 0.616 5.143 4.527 0.000 0.000 0.317 71 F C 0.100 176.052 175.800 0.253 0.000 1.066 71 F CA -0.840 57.277 58.000 0.194 0.000 0.941 71 F CB 2.462 41.619 39.000 0.261 0.000 1.291 71 F HN 0.018 nan 8.300 nan 0.000 0.472 72 T N 2.594 117.397 114.554 0.415 0.000 3.011 72 T HA 0.407 4.757 4.350 -0.000 0.000 0.303 72 T C -1.436 173.251 174.700 -0.022 0.000 0.997 72 T CA -0.388 61.824 62.100 0.185 0.000 1.007 72 T CB 1.456 70.368 68.868 0.074 0.000 1.017 72 T HN 0.503 nan 8.240 nan 0.000 0.443 73 L N 3.803 124.775 121.223 -0.417 0.000 2.281 73 L HA 0.534 4.873 4.340 -0.000 0.000 0.285 73 L C 0.287 176.899 176.870 -0.429 0.000 1.074 73 L CA -0.108 54.269 54.840 -0.772 0.000 0.817 73 L CB 0.327 41.426 42.059 -1.601 0.000 1.168 73 L HN 0.499 nan 8.230 nan 0.000 0.434 74 R N 5.849 126.167 120.500 -0.304 0.000 2.294 74 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 74 R C -1.164 174.955 176.300 -0.302 0.000 0.984 74 R CA -0.547 55.406 56.100 -0.246 0.000 0.861 74 R CB 0.698 30.899 30.300 -0.165 0.000 1.104 74 R HN 0.708 nan 8.270 nan 0.000 0.451 75 I N 3.757 124.111 120.570 -0.360 0.000 2.355 75 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 75 I C 0.245 176.143 176.117 -0.366 0.000 0.999 75 I CA -0.616 60.370 61.300 -0.523 0.000 1.163 75 I CB 1.790 39.426 38.000 -0.606 0.000 1.316 75 I HN 0.586 nan 8.210 nan 0.000 0.454 76 S N 5.158 120.654 115.700 -0.341 0.000 2.585 76 S HA 0.526 4.995 4.470 -0.000 0.000 0.277 76 S C 0.360 174.838 174.600 -0.203 0.000 1.241 76 S CA -0.723 57.346 58.200 -0.219 0.000 1.041 76 S CB 1.158 64.257 63.200 -0.169 0.000 0.987 76 S HN 0.727 nan 8.310 nan 0.000 0.512 77 R N 0.024 120.440 120.500 -0.140 0.000 3.188 77 R HA -0.102 4.238 4.340 -0.000 0.000 0.247 77 R C -0.751 175.480 176.300 -0.115 0.000 0.918 77 R CA 0.326 56.361 56.100 -0.108 0.000 0.629 77 R CB -2.224 28.023 30.300 -0.089 0.000 1.087 77 R HN 0.558 nan 8.270 nan 0.000 0.462 78 V N 1.534 121.377 119.914 -0.119 0.000 2.529 78 V HA -0.032 4.087 4.120 -0.000 0.000 0.292 78 V C 1.152 177.211 176.094 -0.058 0.000 1.028 78 V CA 0.653 62.887 62.300 -0.110 0.000 1.074 78 V CB 1.004 32.770 31.823 -0.096 0.000 0.958 78 V HN 0.307 nan 8.190 nan 0.000 0.481 79 E N 2.825 123.007 120.200 -0.030 0.000 2.250 79 E HA 0.567 4.917 4.350 -0.000 0.000 0.265 79 E C 1.070 177.680 176.600 0.016 0.000 1.033 79 E CA -0.143 56.254 56.400 -0.004 0.000 0.888 79 E CB 1.294 31.002 29.700 0.014 0.000 1.151 79 E HN 0.664 nan 8.360 nan 0.000 0.412 80 A N 1.643 124.466 122.820 0.006 0.000 1.933 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 80 A C 1.875 179.477 177.584 0.029 0.000 1.175 80 A CA 2.036 54.076 52.037 0.004 0.000 0.628 80 A CB -0.742 18.249 19.000 -0.016 0.000 0.814 80 A HN 0.797 nan 8.150 nan 0.000 0.444 81 E N -0.375 119.851 120.200 0.044 0.000 2.409 81 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 81 E C 0.487 177.152 176.600 0.108 0.000 1.024 81 E CA 1.074 57.511 56.400 0.062 0.000 0.861 81 E CB -0.285 29.452 29.700 0.061 0.000 0.788 81 E HN 0.467 nan 8.360 nan 0.000 0.521 82 D N 1.084 121.573 120.400 0.149 0.000 2.312 82 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 82 D C 0.694 177.156 176.300 0.270 0.000 0.964 82 D CA 0.295 54.457 54.000 0.271 0.000 0.877 82 D CB 0.032 40.995 40.800 0.272 0.000 0.924 82 D HN 0.090 nan 8.370 nan 0.000 0.515 83 V N 0.073 120.084 119.914 0.162 0.000 2.720 83 V HA 0.378 4.497 4.120 -0.000 0.000 0.307 83 V C 0.720 176.865 176.094 0.087 0.000 1.071 83 V CA 1.390 63.775 62.300 0.141 0.000 1.199 83 V CB 0.405 32.270 31.823 0.070 0.000 0.900 83 V HN 0.437 nan 8.190 nan 0.000 0.494 84 G N 4.364 113.213 108.800 0.082 0.000 2.345 84 G HA2 0.268 4.227 3.960 -0.000 0.000 0.285 84 G HA3 0.268 4.227 3.960 -0.000 0.000 0.285 84 G C -1.481 173.383 174.900 -0.060 0.000 1.297 84 G CA -0.188 44.889 45.100 -0.037 0.000 0.875 84 G HN 0.990 nan 8.290 nan 0.000 0.506 85 V N 0.923 120.743 119.914 -0.158 0.000 2.347 85 V HA 0.499 4.619 4.120 -0.000 0.000 0.280 85 V C -0.985 174.935 176.094 -0.289 0.000 1.021 85 V CA -0.546 61.639 62.300 -0.193 0.000 0.847 85 V CB 0.744 32.415 31.823 -0.254 0.000 0.990 85 V HN 0.538 nan 8.190 nan 0.000 0.444 86 Y N 4.543 124.811 120.300 -0.053 0.000 2.341 86 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 86 Y C -0.263 175.727 175.900 0.149 0.000 0.997 86 Y CA -0.324 57.865 58.100 0.149 0.000 1.149 86 Y CB 0.874 39.462 38.460 0.213 0.000 1.171 86 Y HN 0.532 nan 8.280 nan 0.000 0.494 87 Y N 2.414 123.020 120.300 0.510 0.000 2.352 87 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 87 Y C 0.376 176.531 175.900 0.426 0.000 0.992 87 Y CA -1.346 57.015 58.100 0.435 0.000 1.100 87 Y CB 0.999 39.685 38.460 0.377 0.000 1.192 87 Y HN 0.709 nan 8.280 nan 0.000 0.458 88 c N 1.241 119.996 118.600 0.258 0.000 2.382 88 c HA 0.999 5.569 4.570 -0.000 0.000 0.363 88 c C 0.182 174.282 174.090 0.017 0.000 1.213 88 c CA -0.543 55.601 56.329 -0.308 0.000 2.363 88 c CB 0.116 42.157 42.510 -0.783 0.000 2.397 88 c HN 1.024 nan 8.230 nan 0.000 0.573 89 A N 2.112 124.876 122.820 -0.094 0.000 2.610 89 A HA 0.850 5.170 4.320 -0.000 0.000 0.291 89 A C -1.184 176.376 177.584 -0.039 0.000 1.086 89 A CA -0.534 51.463 52.037 -0.067 0.000 0.677 89 A CB 1.567 20.500 19.000 -0.111 0.000 1.278 89 A HN 1.321 nan 8.150 nan 0.000 0.414 90 Q N -0.137 119.579 119.800 -0.141 0.000 2.456 90 Q HA 0.697 5.037 4.340 -0.000 0.000 0.284 90 Q C -0.888 174.752 176.000 -0.601 0.000 1.061 90 Q CA -0.374 55.314 55.803 -0.192 0.000 0.799 90 Q CB 1.429 30.084 28.738 -0.139 0.000 1.445 90 Q HN 0.725 nan 8.270 nan 0.000 0.411 91 N N 1.114 119.437 118.700 -0.629 0.000 2.471 91 N HA 0.072 4.812 4.740 -0.000 0.000 0.270 91 N C -0.462 174.729 175.510 -0.532 0.000 1.490 91 N CA -0.271 52.213 53.050 -0.942 0.000 0.850 91 N CB -0.032 37.316 38.487 -1.900 0.000 1.411 91 N HN 0.596 nan 8.380 nan 0.000 0.488 92 L N 0.771 121.789 121.223 -0.342 0.000 2.017 92 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 92 L C -0.011 176.693 176.870 -0.276 0.000 1.073 92 L CA 1.805 56.442 54.840 -0.338 0.000 0.745 92 L CB 0.023 41.992 42.059 -0.151 0.000 0.894 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 E N -0.826 119.248 120.200 -0.210 0.000 2.210 93 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 93 E C -0.909 175.606 176.600 -0.141 0.000 0.883 93 E CA -0.909 55.401 56.400 -0.149 0.000 0.761 93 E CB 2.289 31.935 29.700 -0.091 0.000 1.156 93 E HN -0.140 nan 8.360 nan 0.000 0.412 94 V N 4.524 124.378 119.914 -0.100 0.000 2.655 94 V HA 0.083 4.202 4.120 -0.000 0.000 0.300 94 V C -1.533 174.552 176.094 -0.014 0.000 1.044 94 V CA -0.915 61.362 62.300 -0.039 0.000 1.095 94 V CB -0.033 31.785 31.823 -0.009 0.000 0.952 94 V HN 0.649 nan 8.190 nan 0.000 0.485 95 P HA 0.125 nan 4.420 nan 0.000 0.277 95 P C -0.637 176.712 177.300 0.082 0.000 1.240 95 P CA -0.761 62.383 63.100 0.073 0.000 0.798 95 P CB 0.496 32.245 31.700 0.082 0.000 0.979 96 W N 1.512 122.756 121.300 -0.092 0.000 2.391 96 W HA 0.114 4.774 4.660 -0.000 0.000 0.339 96 W C 0.870 177.296 176.519 -0.154 0.000 1.252 96 W CA 1.041 58.284 57.345 -0.170 0.000 1.304 96 W CB -0.075 29.252 29.460 -0.222 0.000 1.179 96 W HN 0.329 nan 8.180 nan 0.000 0.567 97 T N 0.959 115.525 114.554 0.020 0.000 2.900 97 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 97 T C -1.042 173.592 174.700 -0.110 0.000 1.044 97 T CA -1.036 61.085 62.100 0.035 0.000 0.995 97 T CB 1.435 70.331 68.868 0.047 0.000 1.072 97 T HN 0.086 nan 8.240 nan 0.000 0.473 98 F N 0.354 120.361 119.950 0.096 0.000 2.538 98 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 98 F C 1.238 177.111 175.800 0.121 0.000 1.066 98 F CA -0.629 57.431 58.000 0.100 0.000 0.946 98 F CB 1.684 40.684 39.000 -0.000 0.000 1.199 98 F HN 1.002 nan 8.300 nan 0.000 0.473 99 G N 0.207 109.219 108.800 0.353 0.000 2.667 99 G HA2 0.345 4.305 3.960 -0.000 0.000 0.250 99 G HA3 0.345 4.305 3.960 -0.000 0.000 0.250 99 G C 1.012 176.124 174.900 0.354 0.000 1.212 99 G CA -0.176 45.095 45.100 0.284 0.000 0.874 99 G HN 0.946 nan 8.290 nan 0.000 0.561 100 G N -1.097 107.838 108.800 0.226 0.000 2.509 100 G HA2 0.438 4.398 3.960 -0.000 0.000 0.218 100 G HA3 0.438 4.398 3.960 -0.000 0.000 0.218 100 G C 0.989 175.982 174.900 0.155 0.000 1.124 100 G CA 0.976 46.188 45.100 0.187 0.000 0.776 100 G HN 2.034 nan 8.290 nan 0.000 0.547 101 G N -1.675 107.138 108.800 0.022 0.000 3.225 101 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 101 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 101 G C -0.534 174.213 174.900 -0.254 0.000 1.105 101 G CA -0.366 44.442 45.100 -0.485 0.000 0.831 101 G HN 0.488 nan 8.290 nan 0.000 0.578 102 T N 2.863 117.336 114.554 -0.134 0.000 2.756 102 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 102 T C 0.582 175.297 174.700 0.025 0.000 0.985 102 T CA -0.451 61.632 62.100 -0.029 0.000 0.955 102 T CB 1.317 70.251 68.868 0.111 0.000 0.930 102 T HN 0.692 nan 8.240 nan 0.000 0.451 103 K N 3.564 123.949 120.400 -0.024 0.000 2.383 103 K HA 0.239 4.558 4.320 -0.000 0.000 0.286 103 K C -0.183 176.552 176.600 0.225 0.000 1.051 103 K CA -0.695 55.660 56.287 0.114 0.000 0.974 103 K CB 0.268 32.868 32.500 0.166 0.000 0.968 103 K HN 0.350 nan 8.250 nan 0.000 0.475 104 L N 5.119 126.512 121.223 0.283 0.000 2.361 104 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 104 L C -0.215 176.783 176.870 0.214 0.000 1.113 104 L CA 0.831 55.823 54.840 0.253 0.000 0.849 104 L CB 0.440 42.710 42.059 0.353 0.000 1.155 104 L HN 0.746 nan 8.230 nan 0.000 0.452 105 E N 3.487 123.801 120.200 0.190 0.000 2.819 105 E HA 0.502 4.852 4.350 -0.000 0.000 0.241 105 E C -1.050 175.641 176.600 0.151 0.000 0.987 105 E CA -1.131 55.386 56.400 0.195 0.000 1.024 105 E CB 1.334 31.160 29.700 0.210 0.000 1.448 105 E HN 0.348 nan 8.360 nan 0.000 0.484 106 K N 0.405 120.815 120.400 0.017 0.000 2.535 106 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 106 K C -1.573 174.879 176.600 -0.246 0.000 0.942 106 K CA -0.464 55.803 56.287 -0.034 0.000 0.798 106 K CB 1.584 34.104 32.500 0.034 0.000 1.267 106 K HN 0.569 nan 8.250 nan 0.000 0.434 107 R N 1.749 121.905 120.500 -0.574 0.000 2.766 107 R HA 0.784 5.124 4.340 -0.000 0.000 0.270 107 R C -1.186 174.875 176.300 -0.397 0.000 1.035 107 R CA -1.128 54.686 56.100 -0.477 0.000 0.911 107 R CB 0.653 30.649 30.300 -0.507 0.000 1.243 107 R HN 0.476 nan 8.270 nan 0.000 0.460 108 A N 1.375 124.080 122.820 -0.191 0.000 2.546 108 A HA 0.129 4.449 4.320 -0.000 0.000 0.243 108 A C -0.582 177.029 177.584 0.046 0.000 1.063 108 A CA 0.121 52.129 52.037 -0.048 0.000 0.757 108 A CB -0.415 18.572 19.000 -0.022 0.000 0.991 108 A HN 0.622 nan 8.150 nan 0.000 0.503 109 D N 0.795 121.302 120.400 0.179 0.000 2.506 109 D HA 0.387 5.027 4.640 -0.000 0.000 0.234 109 D C 0.278 176.695 176.300 0.195 0.000 1.143 109 D CA 1.820 55.989 54.000 0.282 0.000 0.871 109 D CB 0.634 41.550 40.800 0.195 0.000 1.190 109 D HN 0.803 nan 8.370 nan 0.000 0.459 110 A N 1.075 124.040 122.820 0.240 0.000 2.486 110 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 110 A C -0.581 177.116 177.584 0.189 0.000 1.048 110 A CA -0.642 51.502 52.037 0.179 0.000 0.696 110 A CB 1.578 20.683 19.000 0.174 0.000 1.278 110 A HN 0.556 nan 8.150 nan 0.000 0.405 111 A N 3.124 126.015 122.820 0.119 0.000 2.340 111 A HA 0.754 5.074 4.320 -0.000 0.000 0.268 111 A C -2.276 175.370 177.584 0.103 0.000 1.100 111 A CA -1.391 50.695 52.037 0.082 0.000 0.803 111 A CB -0.267 18.751 19.000 0.030 0.000 1.043 111 A HN 0.610 nan 8.150 nan 0.000 0.488 112 P HA 0.204 nan 4.420 nan 0.000 0.275 112 P C -0.515 176.782 177.300 -0.004 0.000 1.228 112 P CA 0.037 63.175 63.100 0.063 0.000 0.786 112 P CB 0.614 32.235 31.700 -0.132 0.000 0.927 113 T N 1.848 116.401 114.554 -0.001 0.000 2.728 113 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 113 T C 0.197 174.852 174.700 -0.075 0.000 0.940 113 T CA -0.293 61.793 62.100 -0.023 0.000 1.013 113 T CB 0.255 69.130 68.868 0.012 0.000 0.912 113 T HN 0.097 nan 8.240 nan 0.000 0.484 114 V N 3.699 123.566 119.914 -0.078 0.000 2.398 114 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 114 V C 0.156 176.203 176.094 -0.079 0.000 1.026 114 V CA -0.665 61.572 62.300 -0.105 0.000 0.868 114 V CB 1.616 33.362 31.823 -0.129 0.000 0.982 114 V HN 0.919 nan 8.190 nan 0.000 0.443 115 S N 4.942 120.606 115.700 -0.061 0.000 2.513 115 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 115 S C -0.580 173.828 174.600 -0.319 0.000 1.087 115 S CA -0.440 57.629 58.200 -0.219 0.000 1.012 115 S CB 1.924 64.987 63.200 -0.228 0.000 1.044 115 S HN 0.674 nan 8.310 nan 0.000 0.485 116 I N 2.714 123.028 120.570 -0.426 0.000 2.433 116 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 116 I C -1.838 173.998 176.117 -0.468 0.000 1.001 116 I CA -1.018 60.147 61.300 -0.224 0.000 1.119 116 I CB 0.780 38.811 38.000 0.052 0.000 1.289 116 I HN 0.534 nan 8.210 nan 0.000 0.438 117 F N 7.953 127.924 119.950 0.036 0.000 2.434 117 F HA 0.493 5.019 4.527 -0.000 0.000 0.355 117 F C -2.220 173.462 175.800 -0.195 0.000 1.115 117 F CA -2.314 55.629 58.000 -0.096 0.000 1.010 117 F CB 0.927 39.899 39.000 -0.047 0.000 1.234 117 F HN 0.259 nan 8.300 nan 0.000 0.439 118 P HA 0.136 nan 4.420 nan 0.000 0.270 118 P C -2.512 174.661 177.300 -0.211 0.000 1.223 118 P CA -1.107 61.708 63.100 -0.474 0.000 0.785 118 P CB 0.002 31.225 31.700 -0.796 0.000 0.923 119 P HA -0.014 nan 4.420 nan 0.000 0.262 119 P C 0.001 177.199 177.300 -0.170 0.000 1.182 119 P CA 0.382 63.302 63.100 -0.300 0.000 0.761 119 P CB 0.035 31.369 31.700 -0.610 0.000 0.795 120 S N 1.028 116.654 115.700 -0.122 0.000 2.593 120 S HA 0.090 4.560 4.470 -0.000 0.000 0.269 120 S C 1.538 176.105 174.600 -0.056 0.000 1.334 120 S CA -0.167 57.988 58.200 -0.075 0.000 1.015 120 S CB 0.937 64.094 63.200 -0.072 0.000 0.912 120 S HN 0.377 nan 8.310 nan 0.000 0.541 121 S N 0.654 116.338 115.700 -0.027 0.000 2.399 121 S HA -0.127 4.342 4.470 -0.000 0.000 0.231 121 S C 1.692 176.282 174.600 -0.016 0.000 1.022 121 S CA 1.362 59.558 58.200 -0.008 0.000 0.983 121 S CB -0.702 62.499 63.200 0.003 0.000 0.803 121 S HN 0.789 nan 8.310 nan 0.000 0.480 122 E N 0.559 120.742 120.200 -0.027 0.000 2.038 122 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 122 E C 2.298 178.876 176.600 -0.037 0.000 1.000 122 E CA 1.309 57.691 56.400 -0.030 0.000 0.803 122 E CB -0.291 29.387 29.700 -0.037 0.000 0.750 122 E HN 0.612 nan 8.360 nan 0.000 0.448 123 Q N 0.667 120.435 119.800 -0.054 0.000 2.084 123 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 123 Q C 2.364 178.333 176.000 -0.051 0.000 0.978 123 Q CA 0.974 56.739 55.803 -0.063 0.000 0.844 123 Q CB -0.029 28.653 28.738 -0.094 0.000 0.898 123 Q HN 0.284 nan 8.270 nan 0.000 0.426 124 L N -0.104 121.092 121.223 -0.044 0.000 2.127 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 124 L C 2.396 179.268 176.870 0.003 0.000 1.089 124 L CA 1.365 56.198 54.840 -0.012 0.000 0.757 124 L CB -0.592 41.481 42.059 0.023 0.000 0.899 124 L HN 0.255 nan 8.230 nan 0.000 0.434 125 T N -0.776 113.776 114.554 -0.003 0.000 2.759 125 T HA -0.176 4.173 4.350 -0.000 0.000 0.269 125 T C 2.016 176.713 174.700 -0.005 0.000 1.042 125 T CA 1.670 63.769 62.100 -0.001 0.000 1.140 125 T CB -0.238 68.626 68.868 -0.006 0.000 0.864 125 T HN 0.561 nan 8.240 nan 0.000 0.455 126 S N 0.314 116.006 115.700 -0.013 0.000 2.561 126 S HA 0.273 4.742 4.470 -0.000 0.000 0.225 126 S C 1.870 176.464 174.600 -0.010 0.000 0.977 126 S CA 0.768 58.959 58.200 -0.015 0.000 0.926 126 S CB -0.351 62.835 63.200 -0.024 0.000 0.769 126 S HN 0.752 nan 8.310 nan 0.000 0.533 127 G N -0.183 108.614 108.800 -0.005 0.000 2.175 127 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.244 127 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.244 127 G C 0.279 175.177 174.900 -0.003 0.000 0.982 127 G CA -0.211 44.891 45.100 0.004 0.000 0.641 127 G HN 1.150 nan 8.290 nan 0.000 0.527 128 G N -0.803 107.983 108.800 -0.023 0.000 2.417 128 G HA2 0.836 4.795 3.960 -0.000 0.000 0.334 128 G HA3 0.836 4.795 3.960 -0.000 0.000 0.334 128 G C -0.299 174.551 174.900 -0.085 0.000 1.150 128 G CA -0.041 45.033 45.100 -0.044 0.000 0.923 128 G HN 1.642 nan 8.290 nan 0.000 0.485 129 A N 1.066 123.813 122.820 -0.123 0.000 2.745 129 A HA 0.665 4.985 4.320 -0.000 0.000 0.301 129 A C -0.107 177.319 177.584 -0.264 0.000 1.188 129 A CA -0.452 51.423 52.037 -0.270 0.000 0.746 129 A CB 0.827 19.595 19.000 -0.387 0.000 1.207 129 A HN 0.629 nan 8.150 nan 0.000 0.432 130 S N 0.739 116.306 115.700 -0.221 0.000 2.499 130 S HA 0.538 5.007 4.470 -0.000 0.000 0.279 130 S C 0.005 174.496 174.600 -0.181 0.000 1.219 130 S CA -0.391 57.704 58.200 -0.176 0.000 1.062 130 S CB 1.307 64.438 63.200 -0.116 0.000 0.978 130 S HN 0.605 nan 8.310 nan 0.000 0.489 131 V N 4.268 124.084 119.914 -0.163 0.000 2.357 131 V HA 0.392 4.512 4.120 -0.000 0.000 0.284 131 V C -0.321 175.861 176.094 0.146 0.000 1.018 131 V CA -0.695 61.590 62.300 -0.026 0.000 0.841 131 V CB 1.347 33.130 31.823 -0.067 0.000 0.991 131 V HN 0.648 nan 8.190 nan 0.000 0.437 132 V N 4.026 124.125 119.914 0.308 0.000 2.398 132 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 132 V C 0.036 176.474 176.094 0.574 0.000 1.026 132 V CA -0.449 62.097 62.300 0.411 0.000 0.868 132 V CB 1.664 33.651 31.823 0.273 0.000 0.982 132 V HN 0.990 nan 8.190 nan 0.000 0.443 133 c N 7.054 125.989 118.600 0.558 0.000 2.264 133 c HA 0.615 5.184 4.570 -0.000 0.000 0.324 133 c C -0.440 173.834 174.090 0.306 0.000 1.267 133 c CA -0.695 55.810 56.329 0.293 0.000 1.618 133 c CB -0.594 41.895 42.510 -0.036 0.000 2.278 133 c HN 0.747 nan 8.230 nan 0.000 0.499 134 F N 7.245 127.281 119.950 0.144 0.000 2.411 134 F HA 0.708 5.234 4.527 -0.000 0.000 0.352 134 F C -0.919 174.921 175.800 0.068 0.000 1.123 134 F CA -1.124 56.965 58.000 0.149 0.000 1.044 134 F CB 0.815 40.005 39.000 0.317 0.000 1.135 134 F HN 0.367 nan 8.300 nan 0.000 0.461 135 L N 6.464 127.366 121.223 -0.534 0.000 2.280 135 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 135 L C -0.258 176.289 176.870 -0.539 0.000 1.023 135 L CA -0.227 54.348 54.840 -0.442 0.000 0.819 135 L CB 1.189 43.037 42.059 -0.351 0.000 1.212 135 L HN 0.608 nan 8.230 nan 0.000 0.420 136 N N 3.311 121.766 118.700 -0.409 0.000 2.372 136 N HA 0.276 5.016 4.740 -0.000 0.000 0.285 136 N C -0.820 174.708 175.510 0.031 0.000 1.008 136 N CA -0.474 52.390 53.050 -0.310 0.000 0.880 136 N CB 0.668 39.015 38.487 -0.233 0.000 1.239 136 N HN 0.538 nan 8.380 nan 0.000 0.484 137 N N 2.211 120.912 118.700 0.002 0.000 2.699 137 N HA -0.191 4.549 4.740 -0.000 0.000 0.257 137 N C -1.459 174.122 175.510 0.120 0.000 1.077 137 N CA 0.946 54.003 53.050 0.012 0.000 0.702 137 N CB -1.421 37.092 38.487 0.042 0.000 0.886 137 N HN 0.479 nan 8.380 nan 0.000 0.549 138 F N -1.356 118.666 119.950 0.120 0.000 2.618 138 F HA 0.852 5.378 4.527 -0.001 0.000 0.332 138 F C -0.489 175.492 175.800 0.301 0.000 1.061 138 F CA -1.355 56.734 58.000 0.149 0.000 0.974 138 F CB 1.381 40.423 39.000 0.070 0.000 1.310 138 F HN 0.033 nan 8.300 nan 0.000 0.491 139 Y N 1.966 122.478 120.300 0.353 0.000 2.482 139 Y HA 0.538 5.088 4.550 -0.001 0.000 0.334 139 Y C -2.921 173.121 175.900 0.236 0.000 1.091 139 Y CA -2.117 56.155 58.100 0.287 0.000 1.027 139 Y CB 2.405 40.971 38.460 0.176 0.000 1.306 139 Y HN 0.543 nan 8.280 nan 0.000 0.446 140 P HA 0.192 nan 4.420 nan 0.000 0.302 140 P C -0.057 177.043 177.300 -0.334 0.000 1.307 140 P CA -0.192 62.296 63.100 -1.021 0.000 0.754 140 P CB 1.386 32.636 31.700 -0.749 0.000 1.298 141 K N -0.748 119.302 120.400 -0.583 0.000 2.097 141 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 141 K C -0.062 176.480 176.600 -0.097 0.000 1.049 141 K CA 1.011 56.916 56.287 -0.636 0.000 0.933 141 K CB -0.617 31.136 32.500 -1.245 0.000 0.717 141 K HN 0.358 nan 8.250 nan 0.000 0.442 142 D N 0.938 121.225 120.400 -0.189 0.000 2.502 142 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 142 D C -0.622 175.681 176.300 0.006 0.000 1.188 142 D CA 0.838 54.782 54.000 -0.093 0.000 0.890 142 D CB 0.278 41.000 40.800 -0.130 0.000 1.140 142 D HN 0.197 nan 8.370 nan 0.000 0.505 143 I N 2.163 122.775 120.570 0.069 0.000 2.842 143 I HA 0.225 4.395 4.170 -0.000 0.000 0.297 143 I C -1.473 174.651 176.117 0.012 0.000 1.380 143 I CA -0.628 60.645 61.300 -0.045 0.000 1.018 143 I CB 1.675 39.483 38.000 -0.319 0.000 1.311 143 I HN 0.133 nan 8.210 nan 0.000 0.439 144 N N 5.365 124.029 118.700 -0.061 0.000 2.407 144 N HA 0.557 5.297 4.740 -0.000 0.000 0.277 144 N C -1.525 173.927 175.510 -0.096 0.000 0.995 144 N CA -0.546 52.484 53.050 -0.034 0.000 0.903 144 N CB 2.272 40.741 38.487 -0.030 0.000 1.218 144 N HN 0.202 nan 8.380 nan 0.000 0.487 145 V N 3.165 123.029 119.914 -0.084 0.000 2.398 145 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 145 V C 0.152 176.177 176.094 -0.115 0.000 1.026 145 V CA -0.549 61.653 62.300 -0.163 0.000 0.868 145 V CB 1.422 33.125 31.823 -0.200 0.000 0.982 145 V HN 0.530 nan 8.190 nan 0.000 0.443 146 K N 4.000 124.293 120.400 -0.178 0.000 2.292 146 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 146 K C -1.709 174.789 176.600 -0.169 0.000 0.940 146 K CA -0.583 55.655 56.287 -0.082 0.000 0.811 146 K CB 1.451 33.919 32.500 -0.054 0.000 1.120 146 K HN 0.620 nan 8.250 nan 0.000 0.428 147 W N 3.367 124.665 121.300 -0.003 0.000 2.469 147 W HA 0.379 5.039 4.660 -0.000 0.000 0.320 147 W C -0.103 176.400 176.519 -0.027 0.000 1.086 147 W CA -0.543 56.803 57.345 0.002 0.000 1.211 147 W CB 1.335 30.812 29.460 0.028 0.000 1.298 147 W HN 0.267 nan 8.180 nan 0.000 0.525 148 K N 4.035 124.548 120.400 0.188 0.000 2.376 148 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 148 K C -0.965 175.631 176.600 -0.006 0.000 0.939 148 K CA -0.780 55.541 56.287 0.056 0.000 0.809 148 K CB 1.899 34.391 32.500 -0.014 0.000 1.121 148 K HN 0.348 nan 8.250 nan 0.000 0.425 149 I N 2.860 123.353 120.570 -0.129 0.000 2.362 149 I HA 0.107 4.277 4.170 -0.000 0.000 0.289 149 I C -0.527 175.379 176.117 -0.352 0.000 0.994 149 I CA -0.557 60.520 61.300 -0.372 0.000 1.158 149 I CB 1.517 39.232 38.000 -0.474 0.000 1.315 149 I HN 0.638 nan 8.210 nan 0.000 0.451 150 D N 5.471 125.663 120.400 -0.347 0.000 2.686 150 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 150 D C 1.145 177.368 176.300 -0.128 0.000 1.160 150 D CA 1.711 55.595 54.000 -0.194 0.000 0.645 150 D CB -0.979 39.757 40.800 -0.106 0.000 1.039 150 D HN 1.140 nan 8.370 nan 0.000 0.423 151 G N -0.672 108.056 108.800 -0.120 0.000 2.153 151 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.252 151 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.252 151 G C 0.212 175.075 174.900 -0.062 0.000 0.994 151 G CA 0.875 45.929 45.100 -0.077 0.000 0.698 151 G HN 1.373 nan 8.290 nan 0.000 0.521 152 S N -1.004 114.652 115.700 -0.074 0.000 2.557 152 S HA 0.661 5.131 4.470 -0.000 0.000 0.291 152 S C -0.300 174.277 174.600 -0.038 0.000 1.116 152 S CA -0.595 57.573 58.200 -0.052 0.000 0.992 152 S CB 2.565 65.732 63.200 -0.055 0.000 1.028 152 S HN 0.366 nan 8.310 nan 0.000 0.484 153 E N 0.916 121.109 120.200 -0.011 0.000 2.442 153 E HA 0.079 4.429 4.350 -0.000 0.000 0.262 153 E C -0.356 176.258 176.600 0.024 0.000 1.004 153 E CA 0.219 56.632 56.400 0.021 0.000 0.928 153 E CB 0.454 30.167 29.700 0.022 0.000 0.937 153 E HN 0.544 nan 8.360 nan 0.000 0.446 154 R N 2.622 123.163 120.500 0.069 0.000 2.483 154 R HA 0.129 4.469 4.340 -0.000 0.000 0.303 154 R C -0.030 176.322 176.300 0.085 0.000 0.987 154 R CA -0.069 56.060 56.100 0.049 0.000 0.881 154 R CB 0.905 31.214 30.300 0.015 0.000 1.177 154 R HN 0.526 nan 8.270 nan 0.000 0.451 155 Q N 1.596 121.428 119.800 0.054 0.000 2.390 155 Q HA 0.192 4.532 4.340 -0.000 0.000 0.216 155 Q C -0.125 175.895 176.000 0.034 0.000 0.916 155 Q CA 0.100 55.941 55.803 0.063 0.000 0.911 155 Q CB 0.342 29.113 28.738 0.054 0.000 1.035 155 Q HN 0.566 nan 8.270 nan 0.000 0.541 156 N N -0.144 118.564 118.700 0.013 0.000 2.458 156 N HA 0.119 4.859 4.740 -0.000 0.000 0.258 156 N C 0.522 176.016 175.510 -0.027 0.000 1.219 156 N CA 1.497 54.548 53.050 0.000 0.000 0.902 156 N CB 0.572 39.060 38.487 0.001 0.000 1.076 156 N HN 0.337 nan 8.380 nan 0.000 0.455 157 G N 1.222 110.007 108.800 -0.026 0.000 2.159 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.256 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.256 157 G C -0.326 174.521 174.900 -0.088 0.000 0.977 157 G CA 0.350 45.417 45.100 -0.055 0.000 0.652 157 G HN 0.565 nan 8.290 nan 0.000 0.531 158 V N 1.445 121.327 119.914 -0.053 0.000 2.383 158 V HA 0.646 4.766 4.120 -0.000 0.000 0.275 158 V C 0.534 176.656 176.094 0.046 0.000 1.036 158 V CA -0.427 61.855 62.300 -0.031 0.000 0.889 158 V CB 1.558 33.418 31.823 0.061 0.000 0.985 158 V HN 0.293 nan 8.190 nan 0.000 0.459 159 L N 5.487 126.742 121.223 0.054 0.000 2.325 159 L HA 0.576 4.915 4.340 -0.000 0.000 0.281 159 L C -0.338 176.599 176.870 0.112 0.000 1.004 159 L CA -0.460 54.431 54.840 0.084 0.000 0.823 159 L CB 1.750 43.843 42.059 0.057 0.000 1.236 159 L HN 0.562 nan 8.230 nan 0.000 0.415 160 N N 1.739 120.522 118.700 0.139 0.000 2.430 160 N HA 0.485 5.225 4.740 -0.000 0.000 0.292 160 N C -0.941 174.659 175.510 0.150 0.000 1.051 160 N CA -0.269 52.835 53.050 0.090 0.000 0.917 160 N CB 2.236 40.796 38.487 0.121 0.000 1.164 160 N HN 0.426 nan 8.380 nan 0.000 0.484 161 S N 1.244 116.956 115.700 0.020 0.000 2.546 161 S HA 0.536 5.005 4.470 -0.000 0.000 0.272 161 S C -1.572 173.086 174.600 0.095 0.000 1.140 161 S CA -0.748 57.568 58.200 0.192 0.000 0.920 161 S CB 0.866 64.157 63.200 0.152 0.000 1.083 161 S HN 0.419 nan 8.310 nan 0.000 0.476 162 W N 2.618 124.011 121.300 0.156 0.000 2.578 162 W HA 0.395 5.055 4.660 -0.000 0.000 0.353 162 W C 0.710 177.333 176.519 0.173 0.000 1.088 162 W CA -0.664 56.790 57.345 0.183 0.000 1.235 162 W CB 1.827 31.382 29.460 0.158 0.000 1.362 162 W HN 0.808 nan 8.180 nan 0.000 0.592 163 T N -1.277 113.507 114.554 0.382 0.000 2.824 163 T HA 0.190 4.540 4.350 -0.000 0.000 0.277 163 T C 0.082 174.974 174.700 0.319 0.000 0.975 163 T CA -0.651 61.616 62.100 0.279 0.000 0.966 163 T CB 1.273 70.259 68.868 0.197 0.000 1.054 163 T HN 0.199 nan 8.240 nan 0.000 0.533 164 D N 0.320 120.841 120.400 0.201 0.000 2.398 164 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 164 D C 0.252 176.565 176.300 0.022 0.000 1.227 164 D CA -0.266 53.832 54.000 0.164 0.000 0.980 164 D CB 0.521 41.384 40.800 0.105 0.000 1.106 164 D HN 0.677 nan 8.370 nan 0.000 0.493 165 Q N 0.802 120.525 119.800 -0.130 0.000 2.289 165 Q HA -0.002 4.338 4.340 -0.000 0.000 0.273 165 Q C -0.719 175.152 176.000 -0.214 0.000 1.029 165 Q CA -0.154 55.370 55.803 -0.465 0.000 0.896 165 Q CB 0.551 29.023 28.738 -0.444 0.000 1.182 165 Q HN 0.242 nan 8.270 nan 0.000 0.385 166 D N 1.590 121.857 120.400 -0.222 0.000 2.424 166 D HA -0.008 4.632 4.640 -0.000 0.000 0.244 166 D C 0.165 176.422 176.300 -0.071 0.000 1.134 166 D CA 0.419 54.356 54.000 -0.104 0.000 0.881 166 D CB 0.932 41.679 40.800 -0.088 0.000 1.191 166 D HN 0.506 nan 8.370 nan 0.000 0.445 167 S N 2.328 118.009 115.700 -0.032 0.000 2.522 167 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 167 S C 1.541 176.135 174.600 -0.009 0.000 0.986 167 S CA 0.426 58.619 58.200 -0.011 0.000 0.929 167 S CB -0.027 63.176 63.200 0.005 0.000 0.769 167 S HN 0.614 nan 8.310 nan 0.000 0.529 168 K N 1.175 121.565 120.400 -0.016 0.000 2.286 168 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 168 K C 0.818 177.405 176.600 -0.023 0.000 1.078 168 K CA 1.187 57.467 56.287 -0.012 0.000 0.957 168 K CB -0.212 32.287 32.500 -0.003 0.000 1.018 168 K HN 0.269 nan 8.250 nan 0.000 0.484 169 D N 0.137 120.518 120.400 -0.033 0.000 2.407 169 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 169 D C -0.168 176.090 176.300 -0.071 0.000 1.083 169 D CA 0.226 54.202 54.000 -0.041 0.000 0.844 169 D CB 0.581 41.366 40.800 -0.025 0.000 0.967 169 D HN 0.147 nan 8.370 nan 0.000 0.506 170 S N -0.774 114.872 115.700 -0.091 0.000 3.490 170 S HA -0.166 4.304 4.470 -0.000 0.000 0.301 170 S C 0.535 175.047 174.600 -0.147 0.000 1.233 170 S CA 0.990 59.111 58.200 -0.133 0.000 0.914 170 S CB -2.650 60.471 63.200 -0.131 0.000 1.047 170 S HN 0.851 nan 8.310 nan 0.000 0.602 171 T N -1.352 113.120 114.554 -0.136 0.000 2.897 171 T HA 0.762 5.112 4.350 -0.000 0.000 0.278 171 T C -0.206 174.295 174.700 -0.332 0.000 0.981 171 T CA -0.623 61.421 62.100 -0.094 0.000 0.973 171 T CB 0.941 69.789 68.868 -0.032 0.000 1.092 171 T HN 0.165 nan 8.240 nan 0.000 0.543 172 Y N -0.770 119.345 120.300 -0.309 0.000 2.567 172 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 172 Y C 0.565 176.029 175.900 -0.727 0.000 1.106 172 Y CA -0.854 56.977 58.100 -0.447 0.000 1.157 172 Y CB 2.406 40.581 38.460 -0.476 0.000 1.277 172 Y HN 0.745 nan 8.280 nan 0.000 0.490 173 S N 1.730 117.323 115.700 -0.178 0.000 2.570 173 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 173 S C -1.232 173.413 174.600 0.076 0.000 1.099 173 S CA -0.818 57.336 58.200 -0.077 0.000 0.913 173 S CB 1.774 65.023 63.200 0.082 0.000 1.085 173 S HN 0.572 nan 8.310 nan 0.000 0.480 174 M N 0.184 119.822 119.600 0.064 0.000 2.578 174 M HA 0.772 5.252 4.480 -0.000 0.000 0.276 174 M C -0.992 175.295 176.300 -0.021 0.000 1.245 174 M CA -0.639 54.549 55.300 -0.186 0.000 0.871 174 M CB 1.644 33.625 32.600 -1.031 0.000 1.722 174 M HN 0.431 nan 8.290 nan 0.000 0.473 175 S N 0.570 116.285 115.700 0.024 0.000 2.503 175 S HA 0.858 5.328 4.470 -0.000 0.000 0.301 175 S C -0.825 173.796 174.600 0.036 0.000 1.087 175 S CA -0.529 57.766 58.200 0.159 0.000 1.042 175 S CB 1.704 65.044 63.200 0.234 0.000 1.043 175 S HN 0.971 nan 8.310 nan 0.000 0.489 176 S N 1.689 117.474 115.700 0.140 0.000 2.498 176 S HA 0.653 5.123 4.470 -0.000 0.000 0.317 176 S C -0.881 173.966 174.600 0.411 0.000 1.090 176 S CA -0.437 57.916 58.200 0.255 0.000 1.089 176 S CB 0.792 64.181 63.200 0.316 0.000 0.997 176 S HN 0.817 nan 8.310 nan 0.000 0.470 177 T N 5.236 119.933 114.554 0.240 0.000 2.786 177 T HA 0.361 4.711 4.350 -0.000 0.000 0.283 177 T C -0.725 173.890 174.700 -0.141 0.000 0.992 177 T CA -0.421 61.738 62.100 0.098 0.000 0.954 177 T CB 0.951 69.844 68.868 0.042 0.000 0.934 177 T HN 0.509 nan 8.240 nan 0.000 0.440 178 L N 4.614 125.538 121.223 -0.499 0.000 2.283 178 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 178 L C 0.081 176.754 176.870 -0.330 0.000 1.073 178 L CA 0.321 54.762 54.840 -0.665 0.000 0.822 178 L CB 0.250 41.566 42.059 -1.238 0.000 1.186 178 L HN 0.557 nan 8.230 nan 0.000 0.436 179 T N 7.114 121.544 114.554 -0.207 0.000 2.762 179 T HA 0.488 4.838 4.350 -0.000 0.000 0.303 179 T C 0.029 174.671 174.700 -0.096 0.000 0.977 179 T CA -0.197 61.828 62.100 -0.126 0.000 0.961 179 T CB -0.071 68.750 68.868 -0.078 0.000 0.944 179 T HN 0.414 nan 8.240 nan 0.000 0.481 180 L N 2.638 123.810 121.223 -0.084 0.000 2.319 180 L HA 0.596 4.936 4.340 -0.000 0.000 0.267 180 L C 1.190 178.055 176.870 -0.008 0.000 1.011 180 L CA -1.274 53.556 54.840 -0.018 0.000 0.818 180 L CB 1.768 43.854 42.059 0.044 0.000 1.316 180 L HN 0.561 nan 8.230 nan 0.000 0.432 181 T N -2.708 111.863 114.554 0.029 0.000 2.813 181 T HA 0.096 4.446 4.350 -0.000 0.000 0.297 181 T C 0.922 175.667 174.700 0.075 0.000 1.036 181 T CA -0.479 61.642 62.100 0.034 0.000 1.044 181 T CB 1.280 70.172 68.868 0.039 0.000 0.993 181 T HN 0.722 nan 8.240 nan 0.000 0.535 182 K N 0.544 120.984 120.400 0.067 0.000 2.044 182 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 182 K C 1.584 178.275 176.600 0.152 0.000 1.049 182 K CA 2.181 58.539 56.287 0.118 0.000 0.927 182 K CB -0.448 32.100 32.500 0.079 0.000 0.713 182 K HN 0.645 nan 8.250 nan 0.000 0.443 183 D N 0.580 121.037 120.400 0.094 0.000 2.104 183 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 183 D C 1.793 178.148 176.300 0.092 0.000 0.994 183 D CA 1.422 55.465 54.000 0.072 0.000 0.830 183 D CB -0.168 40.658 40.800 0.044 0.000 0.959 183 D HN 0.375 nan 8.370 nan 0.000 0.452 184 E N -0.734 119.540 120.200 0.124 0.000 2.070 184 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 184 E C 2.008 178.783 176.600 0.293 0.000 1.004 184 E CA 0.928 57.438 56.400 0.182 0.000 0.805 184 E CB -0.229 29.573 29.700 0.169 0.000 0.744 184 E HN 0.347 nan 8.360 nan 0.000 0.451 185 Y N 1.924 122.312 120.300 0.146 0.000 2.128 185 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 185 Y C 2.015 178.041 175.900 0.210 0.000 1.154 185 Y CA 1.511 59.725 58.100 0.190 0.000 1.149 185 Y CB 0.042 38.539 38.460 0.061 0.000 0.976 185 Y HN -0.051 nan 8.280 nan 0.000 0.505 186 E N 0.153 120.377 120.200 0.041 0.000 2.268 186 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 186 E C 2.121 178.651 176.600 -0.117 0.000 0.995 186 E CA 0.783 57.132 56.400 -0.084 0.000 0.836 186 E CB -0.274 29.425 29.700 -0.001 0.000 0.763 186 E HN 0.544 nan 8.360 nan 0.000 0.491 187 R N -0.087 120.325 120.500 -0.146 0.000 2.307 187 R HA 0.020 4.359 4.340 -0.000 0.000 0.199 187 R C 0.141 176.060 176.300 -0.634 0.000 1.000 187 R CA 0.471 56.349 56.100 -0.370 0.000 1.023 187 R CB 0.109 30.129 30.300 -0.465 0.000 0.908 187 R HN 0.259 nan 8.270 nan 0.000 0.473 188 H N -2.833 116.203 119.070 -0.056 0.000 2.894 188 H HA 0.217 4.772 4.556 -0.000 0.000 0.368 188 H C 0.002 175.241 175.328 -0.148 0.000 1.181 188 H CA -0.785 55.180 56.048 -0.139 0.000 1.146 188 H CB 1.712 31.332 29.762 -0.236 0.000 1.839 188 H HN -0.216 nan 8.280 nan 0.000 0.557 189 N N -0.664 117.987 118.700 -0.082 0.000 2.516 189 N HA 0.050 4.789 4.740 -0.000 0.000 0.197 189 N C -0.318 175.115 175.510 -0.129 0.000 1.064 189 N CA 0.214 53.232 53.050 -0.054 0.000 0.866 189 N CB 0.910 39.374 38.487 -0.038 0.000 1.255 189 N HN 0.337 nan 8.380 nan 0.000 0.447 190 S N -0.352 115.151 115.700 -0.328 0.000 2.442 190 S HA 0.446 4.916 4.470 -0.000 0.000 0.297 190 S C -1.684 172.536 174.600 -0.633 0.000 1.131 190 S CA -0.408 57.590 58.200 -0.335 0.000 1.092 190 S CB 0.074 63.152 63.200 -0.204 0.000 0.998 190 S HN 0.209 nan 8.310 nan 0.000 0.478 191 Y N 2.127 122.194 120.300 -0.388 0.000 2.373 191 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 191 Y C 0.293 176.095 175.900 -0.163 0.000 0.979 191 Y CA -0.657 57.263 58.100 -0.300 0.000 1.080 191 Y CB 2.469 40.569 38.460 -0.600 0.000 1.190 191 Y HN 0.475 nan 8.280 nan 0.000 0.446 192 T N 2.976 117.602 114.554 0.120 0.000 2.921 192 T HA 0.502 4.851 4.350 -0.000 0.000 0.297 192 T C -1.049 173.558 174.700 -0.154 0.000 1.013 192 T CA -0.702 61.396 62.100 -0.004 0.000 0.990 192 T CB 0.561 69.401 68.868 -0.048 0.000 1.023 192 T HN 0.750 nan 8.240 nan 0.000 0.447 193 c N 2.396 120.747 118.600 -0.415 0.000 2.456 193 c HA 0.938 5.507 4.570 -0.000 0.000 0.325 193 c C -0.409 173.438 174.090 -0.406 0.000 1.217 193 c CA -1.045 54.846 56.329 -0.729 0.000 1.687 193 c CB 0.589 42.329 42.510 -1.284 0.000 2.270 193 c HN 1.012 nan 8.230 nan 0.000 0.499 194 E N 2.088 122.081 120.200 -0.345 0.000 2.246 194 E HA 0.655 5.004 4.350 -0.000 0.000 0.266 194 E C -0.724 175.741 176.600 -0.225 0.000 0.880 194 E CA -0.545 55.716 56.400 -0.232 0.000 0.762 194 E CB 1.798 31.405 29.700 -0.156 0.000 1.180 194 E HN 1.007 nan 8.360 nan 0.000 0.416 195 A N 3.059 125.751 122.820 -0.214 0.000 2.327 195 A HA 0.624 4.944 4.320 -0.000 0.000 0.283 195 A C -0.189 177.295 177.584 -0.165 0.000 1.127 195 A CA -0.171 51.735 52.037 -0.218 0.000 0.810 195 A CB 1.405 20.247 19.000 -0.262 0.000 1.066 195 A HN 0.652 nan 8.150 nan 0.000 0.492 204 I N 1.718 122.232 120.570 -0.092 0.000 2.315 204 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 204 I C 0.086 176.136 176.117 -0.111 0.000 1.006 204 I CA -0.928 60.316 61.300 -0.092 0.000 1.265 204 I CB 1.804 39.745 38.000 -0.099 0.000 1.387 204 I HN 0.027 nan 8.210 nan 0.000 0.475 205 V N 7.029 126.888 119.914 -0.091 0.000 2.417 205 V HA 0.461 4.580 4.120 -0.000 0.000 0.291 205 V C 0.065 176.111 176.094 -0.080 0.000 1.024 205 V CA -0.788 61.454 62.300 -0.096 0.000 0.861 205 V CB 1.518 33.297 31.823 -0.073 0.000 0.985 205 V HN 0.549 nan 8.190 nan 0.000 0.436 206 K N 2.295 122.638 120.400 -0.094 0.000 2.259 206 K HA 0.811 5.131 4.320 -0.000 0.000 0.249 206 K C -0.733 175.866 176.600 -0.001 0.000 0.942 206 K CA -0.452 55.806 56.287 -0.048 0.000 0.816 206 K CB 2.226 34.685 32.500 -0.068 0.000 1.155 206 K HN 0.665 nan 8.250 nan 0.000 0.428 207 S N 1.736 117.483 115.700 0.078 0.000 2.537 207 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 207 S C -1.783 172.973 174.600 0.261 0.000 1.148 207 S CA -0.772 57.497 58.200 0.114 0.000 0.868 207 S CB 0.560 63.781 63.200 0.035 0.000 1.115 207 S HN 0.487 nan 8.310 nan 0.000 0.461 208 F N 1.197 121.223 119.950 0.128 0.000 2.686 208 F HA 0.674 5.201 4.527 -0.000 0.000 0.311 208 F C -1.247 174.668 175.800 0.192 0.000 1.128 208 F CA -1.025 57.056 58.000 0.135 0.000 0.946 208 F CB 0.965 40.044 39.000 0.132 0.000 1.336 208 F HN 0.502 nan 8.300 nan 0.000 0.457 209 N N 1.307 120.191 118.700 0.306 0.000 2.372 209 N HA 0.366 5.106 4.740 -0.000 0.000 0.291 209 N C 0.385 176.116 175.510 0.368 0.000 1.024 209 N CA -1.013 52.152 53.050 0.191 0.000 0.873 209 N CB 2.424 40.984 38.487 0.122 0.000 1.206 209 N HN 0.733 nan 8.380 nan 0.000 0.486 210 R N 2.651 123.332 120.500 0.302 0.000 2.091 210 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 210 R C 1.377 177.790 176.300 0.188 0.000 1.136 210 R CA 1.875 58.154 56.100 0.299 0.000 0.959 210 R CB -0.233 30.093 30.300 0.043 0.000 0.856 210 R HN 0.749 nan 8.270 nan 0.000 0.437 211 N N 0.797 119.568 118.700 0.118 0.000 2.430 211 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 211 N C 0.292 175.854 175.510 0.086 0.000 1.032 211 N CA 0.667 53.764 53.050 0.077 0.000 0.893 211 N CB -0.172 38.344 38.487 0.049 0.000 0.957 211 N HN 0.334 nan 8.380 nan 0.000 0.442 212 R N 0.000 120.569 120.500 0.115 0.000 2.786 212 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 212 R CA 0.000 56.156 56.100 0.094 0.000 0.921 212 R CB 0.000 30.353 30.300 0.088 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535