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 1ynt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQVTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.304 176.300 0.006 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.641 122.216 120.570 0.008 0.000 3.399 2 I HA 0.085 4.254 4.170 -0.001 0.000 0.345 2 I C 0.429 176.562 176.117 0.026 0.000 1.512 2 I CA -0.290 61.021 61.300 0.018 0.000 1.047 2 I CB 0.097 38.107 38.000 0.017 0.000 1.552 2 I HN -0.009 nan 8.210 nan 0.000 0.494 3 Q N 1.787 121.606 119.800 0.031 0.000 2.618 3 Q HA -0.001 4.339 4.340 -0.001 0.000 0.344 3 Q C -0.349 175.680 176.000 0.048 0.000 1.073 3 Q CA 0.209 56.039 55.803 0.044 0.000 1.105 3 Q CB 0.343 29.110 28.738 0.049 0.000 1.028 3 Q HN 0.377 nan 8.270 nan 0.000 0.397 4 V N 0.878 120.822 119.914 0.051 0.000 2.973 4 V HA 0.813 4.933 4.120 -0.001 0.000 0.314 4 V C -0.109 176.033 176.094 0.081 0.000 1.066 4 V CA -0.507 61.825 62.300 0.053 0.000 1.021 4 V CB 2.015 33.848 31.823 0.017 0.000 1.076 4 V HN 0.908 nan 8.190 nan 0.000 0.462 5 T N 2.834 117.442 114.554 0.090 0.000 2.933 5 T HA 0.532 4.881 4.350 -0.001 0.000 0.305 5 T C -1.149 173.625 174.700 0.123 0.000 1.092 5 T CA -0.587 61.575 62.100 0.104 0.000 1.008 5 T CB 1.669 70.588 68.868 0.086 0.000 1.102 5 T HN 0.849 nan 8.240 nan 0.000 0.469 6 Q N 1.334 121.213 119.800 0.131 0.000 2.401 6 Q HA 0.339 4.678 4.340 -0.001 0.000 0.260 6 Q C 0.718 176.778 176.000 0.100 0.000 1.034 6 Q CA -0.684 55.202 55.803 0.140 0.000 0.737 6 Q CB 0.996 29.838 28.738 0.173 0.000 1.227 6 Q HN 0.846 nan 8.270 nan 0.000 0.488 7 T N -2.344 112.259 114.554 0.082 0.000 2.995 7 T HA -0.062 4.287 4.350 -0.001 0.000 0.269 7 T C 0.998 175.726 174.700 0.047 0.000 1.091 7 T CA 0.371 62.507 62.100 0.059 0.000 1.128 7 T CB -0.172 68.726 68.868 0.049 0.000 0.891 7 T HN 0.393 nan 8.240 nan 0.000 0.492 8 T N 3.161 117.746 114.554 0.052 0.000 2.771 8 T HA 0.255 4.605 4.350 -0.001 0.000 0.277 8 T C 1.289 176.008 174.700 0.031 0.000 0.919 8 T CA 0.042 62.163 62.100 0.036 0.000 1.163 8 T CB 0.952 69.841 68.868 0.034 0.000 0.876 8 T HN 0.350 nan 8.240 nan 0.000 0.545 9 S N 3.425 119.137 115.700 0.019 0.000 2.326 9 S HA -0.009 4.461 4.470 -0.001 0.000 0.211 9 S C 1.255 175.861 174.600 0.009 0.000 1.031 9 S CA 0.874 59.080 58.200 0.010 0.000 0.985 9 S CB -0.061 63.137 63.200 -0.002 0.000 0.961 9 S HN 0.787 nan 8.310 nan 0.000 0.436 10 S N -0.223 115.482 115.700 0.008 0.000 2.689 10 S HA 0.708 5.177 4.470 -0.001 0.000 0.306 10 S C -0.919 173.695 174.600 0.024 0.000 1.104 10 S CA -0.779 57.433 58.200 0.021 0.000 0.973 10 S CB 1.622 64.832 63.200 0.017 0.000 1.121 10 S HN 0.640 nan 8.310 nan 0.000 0.523 11 L N 1.633 122.878 121.223 0.037 0.000 2.527 11 L HA 0.479 4.818 4.340 -0.001 0.000 0.261 11 L C -0.441 176.457 176.870 0.047 0.000 1.534 11 L CA 0.111 54.968 54.840 0.028 0.000 0.757 11 L CB 0.826 42.888 42.059 0.005 0.000 0.999 11 L HN 0.704 nan 8.230 nan 0.000 0.517 12 S N 1.934 117.679 115.700 0.075 0.000 2.714 12 S HA 0.505 4.974 4.470 -0.001 0.000 0.318 12 S C 0.713 175.362 174.600 0.081 0.000 1.219 12 S CA 0.704 58.974 58.200 0.116 0.000 1.175 12 S CB -0.141 63.176 63.200 0.195 0.000 0.961 12 S HN 0.768 nan 8.310 nan 0.000 0.518 13 A N 3.435 126.288 122.820 0.055 0.000 3.200 13 A HA 0.915 5.234 4.320 -0.001 0.000 0.208 13 A C 0.064 177.657 177.584 0.014 0.000 1.360 13 A CA -0.637 51.412 52.037 0.020 0.000 0.892 13 A CB 1.056 20.050 19.000 -0.009 0.000 1.600 13 A HN 0.696 nan 8.150 nan 0.000 0.501 14 S N -0.884 114.810 115.700 -0.010 0.000 2.572 14 S HA 0.516 4.985 4.470 -0.001 0.000 0.274 14 S C -0.738 173.845 174.600 -0.029 0.000 1.150 14 S CA -0.667 57.522 58.200 -0.020 0.000 0.944 14 S CB 0.233 63.417 63.200 -0.026 0.000 1.071 14 S HN 0.713 nan 8.310 nan 0.000 0.479 15 L N 4.043 125.249 121.223 -0.028 0.000 2.640 15 L HA 0.112 4.452 4.340 -0.001 0.000 0.300 15 L C 1.871 178.719 176.870 -0.037 0.000 1.259 15 L CA 1.607 56.429 54.840 -0.031 0.000 0.879 15 L CB -0.353 41.689 42.059 -0.028 0.000 1.125 15 L HN 1.257 nan 8.230 nan 0.000 0.507 16 G N 1.299 110.073 108.800 -0.043 0.000 2.579 16 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.222 16 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.222 16 G C 0.302 175.170 174.900 -0.054 0.000 1.201 16 G CA 0.169 45.242 45.100 -0.045 0.000 0.710 16 G HN 0.648 nan 8.290 nan 0.000 0.516 17 D N 0.478 120.846 120.400 -0.053 0.000 2.192 17 D HA 0.410 5.050 4.640 -0.001 0.000 0.238 17 D C 1.022 177.273 176.300 -0.081 0.000 1.348 17 D CA 0.588 54.553 54.000 -0.059 0.000 0.938 17 D CB 0.177 40.947 40.800 -0.051 0.000 1.256 17 D HN 0.656 nan 8.370 nan 0.000 0.529 18 R N -0.207 120.242 120.500 -0.086 0.000 2.502 18 R HA 0.499 4.838 4.340 -0.001 0.000 0.300 18 R C -1.650 174.582 176.300 -0.114 0.000 0.984 18 R CA -0.613 55.420 56.100 -0.112 0.000 0.882 18 R CB 0.905 31.147 30.300 -0.097 0.000 1.180 18 R HN 0.203 nan 8.270 nan 0.000 0.444 19 V N 1.170 120.994 119.914 -0.150 0.000 2.815 19 V HA 0.664 4.784 4.120 -0.001 0.000 0.314 19 V C -0.288 175.692 176.094 -0.191 0.000 1.064 19 V CA -0.826 61.384 62.300 -0.150 0.000 0.952 19 V CB 1.972 33.704 31.823 -0.151 0.000 1.020 19 V HN 0.743 nan 8.190 nan 0.000 0.439 20 T N 4.088 118.541 114.554 -0.169 0.000 2.879 20 T HA 0.677 5.026 4.350 -0.001 0.000 0.290 20 T C -0.568 174.017 174.700 -0.192 0.000 0.993 20 T CA -0.160 61.825 62.100 -0.191 0.000 0.975 20 T CB 1.157 69.946 68.868 -0.132 0.000 0.981 20 T HN 0.545 nan 8.240 nan 0.000 0.439 21 I N 3.071 123.467 120.570 -0.290 0.000 2.404 21 I HA 0.498 4.667 4.170 -0.001 0.000 0.293 21 I C 0.526 176.546 176.117 -0.162 0.000 0.992 21 I CA -0.768 60.385 61.300 -0.246 0.000 1.149 21 I CB 1.845 39.608 38.000 -0.394 0.000 1.315 21 I HN 0.625 nan 8.210 nan 0.000 0.446 22 S N 4.529 120.257 115.700 0.045 0.000 2.621 22 S HA 0.691 5.160 4.470 -0.001 0.000 0.302 22 S C -0.727 174.106 174.600 0.388 0.000 1.093 22 S CA -0.730 57.590 58.200 0.201 0.000 1.017 22 S CB 2.129 65.400 63.200 0.118 0.000 1.077 22 S HN 0.747 nan 8.310 nan 0.000 0.517 23 c N 1.273 120.145 118.600 0.453 0.000 2.712 23 c HA 0.882 5.451 4.570 -0.001 0.000 0.308 23 c C -0.858 173.377 174.090 0.241 0.000 1.201 23 c CA -0.488 56.044 56.329 0.338 0.000 1.554 23 c CB 1.511 44.148 42.510 0.211 0.000 2.117 23 c HN 1.167 nan 8.230 nan 0.000 0.480 24 R N 3.202 123.802 120.500 0.167 0.000 2.515 24 R HA 0.718 5.058 4.340 -0.001 0.000 0.291 24 R C -0.568 175.799 176.300 0.112 0.000 1.046 24 R CA 0.122 56.308 56.100 0.143 0.000 0.914 24 R CB 1.262 31.626 30.300 0.107 0.000 1.191 24 R HN 1.033 nan 8.270 nan 0.000 0.435 25 A N 1.807 124.700 122.820 0.121 0.000 2.298 25 A HA 0.563 4.882 4.320 -0.001 0.000 0.302 25 A C -0.393 177.234 177.584 0.072 0.000 1.177 25 A CA -0.680 51.408 52.037 0.085 0.000 0.912 25 A CB 1.151 20.202 19.000 0.084 0.000 1.331 25 A HN 0.684 nan 8.150 nan 0.000 0.504 26 S N 0.580 116.314 115.700 0.057 0.000 2.438 26 S HA 0.443 4.912 4.470 -0.001 0.000 0.227 26 S C -0.809 173.818 174.600 0.045 0.000 1.265 26 S CA 0.054 58.282 58.200 0.048 0.000 1.265 26 S CB -0.824 62.399 63.200 0.039 0.000 0.987 26 S HN 0.786 nan 8.310 nan 0.000 0.502 27 Q N -0.820 119.013 119.800 0.054 0.000 3.228 27 Q HA -0.033 4.307 4.340 -0.001 0.000 0.164 27 Q C -2.080 173.961 176.000 0.069 0.000 1.003 27 Q CA -0.799 55.035 55.803 0.051 0.000 1.086 27 Q CB -0.544 28.220 28.738 0.043 0.000 2.160 27 Q HN 0.112 nan 8.270 nan 0.000 0.593 28 D N 2.628 123.066 120.400 0.063 0.000 2.583 28 D HA 0.064 4.704 4.640 -0.001 0.000 0.232 28 D C 0.749 177.100 176.300 0.085 0.000 1.128 28 D CA 1.057 55.103 54.000 0.077 0.000 0.859 28 D CB 0.525 41.352 40.800 0.045 0.000 1.169 28 D HN 0.548 nan 8.370 nan 0.000 0.481 29 I N 0.008 120.642 120.570 0.107 0.000 3.947 29 I HA 0.161 4.330 4.170 -0.001 0.000 0.327 29 I C 0.486 176.592 176.117 -0.018 0.000 1.519 29 I CA -0.479 60.868 61.300 0.078 0.000 1.122 29 I CB 0.046 38.065 38.000 0.032 0.000 1.146 29 I HN 0.279 nan 8.210 nan 0.000 0.442 30 S N 3.219 118.888 115.700 -0.052 0.000 3.447 30 S HA -0.317 4.152 4.470 -0.001 0.000 0.371 30 S C 0.665 174.960 174.600 -0.507 0.000 0.951 30 S CA 1.510 59.561 58.200 -0.250 0.000 1.269 30 S CB -2.107 60.891 63.200 -0.337 0.000 0.919 30 S HN 0.992 nan 8.310 nan 0.000 0.516 31 N N -1.065 117.501 118.700 -0.222 0.000 2.863 31 N HA -0.240 4.500 4.740 -0.001 0.000 0.245 31 N C -0.452 174.818 175.510 -0.399 0.000 1.001 31 N CA 1.296 54.110 53.050 -0.394 0.000 0.901 31 N CB -1.441 36.570 38.487 -0.794 0.000 1.124 31 N HN 0.791 nan 8.380 nan 0.000 0.582 32 Y N 1.076 121.297 120.300 -0.132 0.000 2.735 32 Y HA 0.430 4.979 4.550 -0.001 0.000 0.354 32 Y C 0.223 175.993 175.900 -0.217 0.000 1.288 32 Y CA -0.550 57.535 58.100 -0.024 0.000 1.836 32 Y CB 0.281 38.767 38.460 0.044 0.000 1.920 32 Y HN 0.147 nan 8.280 nan 0.000 0.438 33 L N 2.324 123.433 121.223 -0.190 0.000 2.505 33 L HA 0.508 4.848 4.340 -0.001 0.000 0.266 33 L C -1.727 174.936 176.870 -0.346 0.000 0.954 33 L CA -0.521 54.080 54.840 -0.398 0.000 0.852 33 L CB 1.466 43.053 42.059 -0.787 0.000 1.282 33 L HN 0.260 nan 8.230 nan 0.000 0.403 34 N N 3.179 121.648 118.700 -0.386 0.000 2.328 34 N HA 0.471 5.211 4.740 -0.001 0.000 0.299 34 N C -1.906 173.251 175.510 -0.588 0.000 1.179 34 N CA -0.429 52.400 53.050 -0.368 0.000 0.793 34 N CB 1.670 39.978 38.487 -0.298 0.000 1.366 34 N HN 0.487 nan 8.380 nan 0.000 0.493 35 W N 0.838 122.008 121.300 -0.217 0.000 2.475 35 W HA 0.441 5.101 4.660 -0.000 0.000 0.317 35 W C -0.650 175.750 176.519 -0.199 0.000 1.046 35 W CA -0.591 56.703 57.345 -0.085 0.000 1.215 35 W CB 0.766 30.253 29.460 0.046 0.000 1.335 35 W HN 0.371 nan 8.180 nan 0.000 0.471 36 Y N 1.671 122.242 120.300 0.453 0.000 2.409 36 Y HA 0.327 4.876 4.550 -0.001 0.000 0.339 36 Y C 0.270 176.314 175.900 0.240 0.000 1.033 36 Y CA -1.181 57.090 58.100 0.285 0.000 1.094 36 Y CB 1.806 40.409 38.460 0.240 0.000 1.210 36 Y HN 0.284 nan 8.280 nan 0.000 0.456 37 Q N 3.119 123.039 119.800 0.200 0.000 2.282 37 Q HA 0.303 4.642 4.340 -0.001 0.000 0.260 37 Q C -1.322 174.654 176.000 -0.039 0.000 0.964 37 Q CA -0.794 54.938 55.803 -0.118 0.000 0.880 37 Q CB 1.606 30.233 28.738 -0.186 0.000 1.286 37 Q HN 0.783 nan 8.270 nan 0.000 0.445 38 Q N 4.190 123.940 119.800 -0.083 0.000 2.616 38 Q HA 0.234 4.574 4.340 -0.001 0.000 0.250 38 Q C -1.089 174.893 176.000 -0.030 0.000 0.991 38 Q CA -0.626 55.180 55.803 0.006 0.000 0.707 38 Q CB 0.904 29.734 28.738 0.153 0.000 1.247 38 Q HN 0.479 nan 8.270 nan 0.000 0.491 39 K N 3.245 123.620 120.400 -0.041 0.000 2.414 39 K HA 0.068 4.388 4.320 -0.001 0.000 0.272 39 K C -1.590 175.007 176.600 -0.004 0.000 0.993 39 K CA -1.171 55.101 56.287 -0.025 0.000 0.964 39 K CB 0.596 33.087 32.500 -0.016 0.000 0.925 39 K HN 0.440 nan 8.250 nan 0.000 0.487 40 P HA -0.249 nan 4.420 nan 0.000 0.217 40 P C 0.510 177.815 177.300 0.008 0.000 1.151 40 P CA 1.837 64.945 63.100 0.014 0.000 0.849 40 P CB 0.043 31.753 31.700 0.016 0.000 0.787 41 D N -1.290 119.111 120.400 0.002 0.000 2.354 41 D HA -0.027 4.612 4.640 -0.001 0.000 0.216 41 D C 1.591 177.886 176.300 -0.008 0.000 0.970 41 D CA 1.505 55.504 54.000 -0.002 0.000 0.905 41 D CB -0.933 39.864 40.800 -0.004 0.000 0.903 41 D HN 0.374 nan 8.370 nan 0.000 0.508 42 G N -0.769 108.025 108.800 -0.010 0.000 2.238 42 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 42 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 42 G C 0.593 175.472 174.900 -0.034 0.000 0.996 42 G CA 0.229 45.316 45.100 -0.022 0.000 0.632 42 G HN 0.808 nan 8.290 nan 0.000 0.503 43 T N -1.009 113.528 114.554 -0.028 0.000 2.791 43 T HA 0.471 4.820 4.350 -0.001 0.000 0.323 43 T C 0.026 174.702 174.700 -0.039 0.000 1.082 43 T CA 0.472 62.553 62.100 -0.033 0.000 1.084 43 T CB 2.224 71.079 68.868 -0.023 0.000 0.992 43 T HN 1.100 nan 8.240 nan 0.000 0.547 44 V N 2.108 121.995 119.914 -0.045 0.000 2.577 44 V HA 0.397 4.517 4.120 -0.001 0.000 0.294 44 V C -0.050 176.033 176.094 -0.019 0.000 1.052 44 V CA -0.950 61.325 62.300 -0.042 0.000 0.891 44 V CB 1.646 33.407 31.823 -0.102 0.000 1.017 44 V HN 0.906 nan 8.190 nan 0.000 0.436 45 K N 3.472 123.875 120.400 0.005 0.000 2.210 45 K HA 0.631 4.950 4.320 -0.001 0.000 0.236 45 K C -0.991 175.667 176.600 0.097 0.000 1.016 45 K CA -0.926 55.355 56.287 -0.010 0.000 0.913 45 K CB 1.970 34.432 32.500 -0.064 0.000 1.141 45 K HN 0.403 nan 8.250 nan 0.000 0.462 46 L N 4.192 125.415 121.223 -0.000 0.000 2.324 46 L HA 0.202 4.542 4.340 -0.001 0.000 0.274 46 L C 0.298 177.102 176.870 -0.110 0.000 1.012 46 L CA -0.099 54.794 54.840 0.088 0.000 0.859 46 L CB 0.229 42.385 42.059 0.162 0.000 1.224 46 L HN 0.752 nan 8.230 nan 0.000 0.429 47 L N 4.735 125.921 121.223 -0.062 0.000 1.961 47 L HA 0.091 4.431 4.340 -0.001 0.000 0.209 47 L C 0.666 177.549 176.870 0.022 0.000 1.075 47 L CA 1.449 56.208 54.840 -0.135 0.000 0.749 47 L CB 0.060 41.945 42.059 -0.289 0.000 0.890 47 L HN 0.495 nan 8.230 nan 0.000 0.433 48 I N -1.378 119.256 120.570 0.106 0.000 2.545 48 I HA 0.245 4.414 4.170 -0.001 0.000 0.292 48 I C -1.244 174.999 176.117 0.211 0.000 1.040 48 I CA -0.816 60.594 61.300 0.184 0.000 1.068 48 I CB 2.209 40.336 38.000 0.212 0.000 1.251 48 I HN 0.023 nan 8.210 nan 0.000 0.424 49 Y N 4.249 124.605 120.300 0.094 0.000 2.545 49 Y HA 0.546 5.095 4.550 -0.001 0.000 0.348 49 Y C -0.454 175.562 175.900 0.194 0.000 1.002 49 Y CA -1.645 56.492 58.100 0.062 0.000 1.039 49 Y CB 0.592 39.080 38.460 0.046 0.000 1.271 49 Y HN 0.554 nan 8.280 nan 0.000 0.467 50 Y N 2.598 122.967 120.300 0.114 0.000 3.091 50 Y HA -0.322 4.228 4.550 -0.001 0.000 0.189 50 Y C 0.980 176.882 175.900 0.003 0.000 1.520 50 Y CA 1.174 59.314 58.100 0.067 0.000 1.121 50 Y CB -1.783 36.729 38.460 0.086 0.000 1.411 50 Y HN 1.117 nan 8.280 nan 0.000 0.459 51 T N -2.044 112.491 114.554 -0.033 0.000 12.278 51 T HA -0.368 3.982 4.350 -0.001 0.000 0.418 51 T C 0.805 175.576 174.700 0.119 0.000 1.446 51 T CA 3.001 65.139 62.100 0.064 0.000 2.394 51 T CB -1.491 67.399 68.868 0.036 0.000 2.852 51 T HN 1.596 nan 8.240 nan 0.000 0.835 52 S N -0.115 115.598 115.700 0.021 0.000 3.082 52 S HA 0.390 4.859 4.470 -0.001 0.000 0.253 52 S C -0.167 174.392 174.600 -0.069 0.000 0.961 52 S CA -0.723 57.488 58.200 0.018 0.000 1.129 52 S CB 0.611 63.824 63.200 0.021 0.000 1.083 52 S HN 0.356 nan 8.310 nan 0.000 0.605 53 R N 2.120 122.477 120.500 -0.238 0.000 2.248 53 R HA 0.257 4.597 4.340 -0.001 0.000 0.337 53 R C -0.413 175.599 176.300 -0.481 0.000 1.106 53 R CA -0.442 55.331 56.100 -0.545 0.000 0.959 53 R CB 0.578 30.098 30.300 -1.300 0.000 1.075 53 R HN 0.558 nan 8.270 nan 0.000 0.480 54 L N 5.319 126.458 121.223 -0.140 0.000 2.536 54 L HA 0.021 4.360 4.340 -0.001 0.000 0.282 54 L C 0.617 177.581 176.870 0.156 0.000 1.147 54 L CA -0.146 54.714 54.840 0.034 0.000 0.936 54 L CB -0.124 41.976 42.059 0.069 0.000 1.279 54 L HN 0.506 nan 8.230 nan 0.000 0.461 55 H N 4.525 123.709 119.070 0.191 0.000 3.157 55 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 55 H C -0.061 175.358 175.328 0.151 0.000 0.961 55 H CA 0.053 56.278 56.048 0.295 0.000 1.428 55 H CB 0.475 30.388 29.762 0.252 0.000 1.459 55 H HN 0.699 nan 8.280 nan 0.000 0.566 56 S N 3.587 119.352 115.700 0.109 0.000 2.810 56 S HA 0.124 4.593 4.470 -0.001 0.000 0.329 56 S C 1.359 176.140 174.600 0.303 0.000 1.231 56 S CA 0.895 59.175 58.200 0.133 0.000 1.042 56 S CB 0.088 63.279 63.200 -0.015 0.000 0.756 56 S HN 0.987 nan 8.310 nan 0.000 0.504 57 G N 1.479 110.395 108.800 0.193 0.000 2.131 57 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.201 57 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.201 57 G C -0.237 174.743 174.900 0.134 0.000 1.000 57 G CA -0.234 44.961 45.100 0.158 0.000 0.680 57 G HN 0.783 nan 8.290 nan 0.000 0.514 58 V N 1.062 121.063 119.914 0.145 0.000 2.487 58 V HA 0.538 4.658 4.120 -0.001 0.000 0.298 58 V C -1.685 174.513 176.094 0.173 0.000 1.028 58 V CA -1.728 60.647 62.300 0.124 0.000 0.860 58 V CB 1.918 33.783 31.823 0.071 0.000 0.991 58 V HN 0.141 nan 8.190 nan 0.000 0.427 59 P HA 0.075 nan 4.420 nan 0.000 0.267 59 P C 1.041 178.465 177.300 0.208 0.000 1.200 59 P CA 0.061 63.278 63.100 0.195 0.000 0.772 59 P CB 0.545 32.361 31.700 0.193 0.000 0.855 60 S N 2.748 118.519 115.700 0.119 0.000 2.402 60 S HA -0.268 4.201 4.470 -0.001 0.000 0.233 60 S C 1.567 176.205 174.600 0.062 0.000 1.030 60 S CA 1.050 59.302 58.200 0.087 0.000 1.003 60 S CB -0.749 62.479 63.200 0.046 0.000 0.813 60 S HN 0.421 nan 8.310 nan 0.000 0.477 61 R N 0.292 120.797 120.500 0.008 0.000 2.244 61 R HA -0.033 4.306 4.340 -0.001 0.000 0.252 61 R C -0.185 175.971 176.300 -0.240 0.000 1.177 61 R CA 0.918 56.931 56.100 -0.144 0.000 1.004 61 R CB -0.518 29.632 30.300 -0.250 0.000 0.873 61 R HN 0.438 nan 8.270 nan 0.000 0.469 62 F N 0.256 120.194 119.950 -0.019 0.000 2.385 62 F HA 0.192 4.719 4.527 -0.001 0.000 0.336 62 F C 0.508 176.286 175.800 -0.037 0.000 1.100 62 F CA -0.295 57.681 58.000 -0.039 0.000 1.116 62 F CB 1.664 40.660 39.000 -0.007 0.000 1.166 62 F HN -0.142 nan 8.300 nan 0.000 0.511 63 S N 1.216 116.998 115.700 0.136 0.000 2.563 63 S HA 0.742 5.211 4.470 -0.001 0.000 0.279 63 S C -0.898 173.720 174.600 0.031 0.000 1.155 63 S CA -0.847 57.392 58.200 0.064 0.000 0.928 63 S CB 1.136 64.343 63.200 0.012 0.000 1.107 63 S HN 0.984 nan 8.310 nan 0.000 0.462 64 G N 0.889 109.727 108.800 0.062 0.000 2.453 64 G HA2 0.733 4.692 3.960 -0.001 0.000 0.323 64 G HA3 0.733 4.692 3.960 -0.001 0.000 0.323 64 G C -1.021 173.946 174.900 0.110 0.000 1.198 64 G CA -0.877 44.281 45.100 0.097 0.000 0.959 64 G HN 0.939 nan 8.290 nan 0.000 0.482 65 S N -1.372 114.414 115.700 0.142 0.000 2.533 65 S HA 0.907 5.377 4.470 -0.001 0.000 0.271 65 S C -0.151 174.511 174.600 0.104 0.000 1.143 65 S CA -0.065 58.189 58.200 0.089 0.000 0.891 65 S CB 2.062 65.271 63.200 0.014 0.000 1.105 65 S HN 1.737 nan 8.310 nan 0.000 0.468 66 G N 0.543 109.327 108.800 -0.028 0.000 2.338 66 G HA2 0.583 4.543 3.960 -0.001 0.000 0.295 66 G HA3 0.583 4.543 3.960 -0.001 0.000 0.295 66 G C -1.615 172.856 174.900 -0.716 0.000 1.461 66 G CA -0.287 44.545 45.100 -0.446 0.000 0.817 66 G HN 0.854 nan 8.290 nan 0.000 0.556 67 S N -1.431 113.610 115.700 -1.098 0.000 2.558 67 S HA 0.700 5.169 4.470 -0.001 0.000 0.277 67 S C 0.778 175.084 174.600 -0.490 0.000 1.143 67 S CA 1.184 59.022 58.200 -0.604 0.000 0.865 67 S CB 0.945 63.978 63.200 -0.278 0.000 1.102 67 S HN 2.871 nan 8.310 nan 0.000 0.454 68 G N 2.970 111.667 108.800 -0.172 0.000 3.377 68 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.304 68 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.304 68 G C 0.906 175.845 174.900 0.065 0.000 1.366 68 G CA 1.677 46.747 45.100 -0.050 0.000 1.020 68 G HN 1.799 nan 8.290 nan 0.000 0.621 69 T N -1.283 113.275 114.554 0.005 0.000 2.955 69 T HA 0.370 4.719 4.350 -0.001 0.000 0.251 69 T C 0.104 174.886 174.700 0.138 0.000 1.002 69 T CA 0.949 63.120 62.100 0.117 0.000 0.970 69 T CB 0.587 69.493 68.868 0.063 0.000 1.091 69 T HN 0.606 nan 8.240 nan 0.000 0.495 70 D N 1.033 121.387 120.400 -0.077 0.000 2.217 70 D HA 0.517 5.156 4.640 -0.001 0.000 0.243 70 D C -1.266 174.866 176.300 -0.280 0.000 1.054 70 D CA -0.311 53.666 54.000 -0.038 0.000 0.838 70 D CB 1.637 42.404 40.800 -0.055 0.000 1.162 70 D HN 0.227 nan 8.370 nan 0.000 0.472 71 Y N -0.127 120.235 120.300 0.104 0.000 2.609 71 Y HA 0.469 5.018 4.550 -0.001 0.000 0.342 71 Y C 0.204 176.290 175.900 0.310 0.000 1.058 71 Y CA -0.801 57.400 58.100 0.169 0.000 1.055 71 Y CB 2.262 40.810 38.460 0.145 0.000 1.292 71 Y HN 0.413 nan 8.280 nan 0.000 0.476 72 S N 0.980 116.971 115.700 0.485 0.000 2.547 72 S HA 0.705 5.174 4.470 -0.001 0.000 0.270 72 S C -2.303 172.285 174.600 -0.020 0.000 1.150 72 S CA -0.789 57.567 58.200 0.260 0.000 0.850 72 S CB 1.887 65.127 63.200 0.066 0.000 1.118 72 S HN 0.684 nan 8.310 nan 0.000 0.461 73 L N 1.534 122.399 121.223 -0.596 0.000 2.333 73 L HA 0.832 5.171 4.340 -0.001 0.000 0.280 73 L C -0.913 175.678 176.870 -0.464 0.000 1.004 73 L CA 0.273 54.633 54.840 -0.799 0.000 0.820 73 L CB 1.612 42.664 42.059 -1.679 0.000 1.247 73 L HN 0.915 nan 8.230 nan 0.000 0.416 74 T N 6.595 120.985 114.554 -0.273 0.000 2.840 74 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 74 T C -0.184 174.360 174.700 -0.260 0.000 0.991 74 T CA -0.149 61.807 62.100 -0.239 0.000 0.964 74 T CB 0.753 69.523 68.868 -0.162 0.000 0.954 74 T HN 0.462 nan 8.240 nan 0.000 0.438 75 I N 2.464 122.821 120.570 -0.355 0.000 2.342 75 I HA 0.211 4.381 4.170 -0.001 0.000 0.291 75 I C 1.758 177.674 176.117 -0.334 0.000 1.010 75 I CA -0.279 60.715 61.300 -0.509 0.000 1.308 75 I CB 1.515 39.153 38.000 -0.603 0.000 1.400 75 I HN 0.643 nan 8.210 nan 0.000 0.488 76 S N 5.637 121.153 115.700 -0.306 0.000 2.414 76 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 76 S C 0.668 175.167 174.600 -0.169 0.000 1.041 76 S CA 1.725 59.810 58.200 -0.192 0.000 1.114 76 S CB -0.095 63.011 63.200 -0.157 0.000 1.064 76 S HN 0.866 nan 8.310 nan 0.000 0.420 77 N N 0.325 118.919 118.700 -0.176 0.000 2.371 77 N HA 0.245 4.984 4.740 -0.001 0.000 0.291 77 N C -1.022 174.405 175.510 -0.138 0.000 1.053 77 N CA -0.518 52.453 53.050 -0.131 0.000 0.870 77 N CB 0.875 39.308 38.487 -0.090 0.000 1.503 77 N HN 0.390 nan 8.380 nan 0.000 0.485 78 L N 1.072 122.226 121.223 -0.115 0.000 2.554 78 L HA -0.041 4.299 4.340 -0.001 0.000 0.293 78 L C 0.269 177.105 176.870 -0.057 0.000 1.252 78 L CA 1.009 55.797 54.840 -0.087 0.000 0.862 78 L CB 0.250 42.275 42.059 -0.056 0.000 1.113 78 L HN 0.583 nan 8.230 nan 0.000 0.510 79 E N 2.704 122.886 120.200 -0.030 0.000 2.335 79 E HA 0.096 4.446 4.350 -0.001 0.000 0.280 79 E C -0.177 176.436 176.600 0.023 0.000 0.918 79 E CA -0.641 55.756 56.400 -0.005 0.000 0.765 79 E CB 1.863 31.563 29.700 -0.000 0.000 1.218 79 E HN 0.529 nan 8.360 nan 0.000 0.425 80 Q N 1.250 121.061 119.800 0.019 0.000 2.065 80 Q HA -0.262 4.077 4.340 -0.001 0.000 0.213 80 Q C 1.310 177.339 176.000 0.047 0.000 1.012 80 Q CA 2.459 58.277 55.803 0.025 0.000 0.876 80 Q CB -0.111 28.636 28.738 0.015 0.000 0.954 80 Q HN 0.672 nan 8.270 nan 0.000 0.413 81 E N 0.217 120.450 120.200 0.055 0.000 2.501 81 E HA -0.172 4.177 4.350 -0.001 0.000 0.203 81 E C 0.325 176.999 176.600 0.123 0.000 1.072 81 E CA 1.019 57.463 56.400 0.074 0.000 0.885 81 E CB -0.038 29.706 29.700 0.074 0.000 0.813 81 E HN 0.320 nan 8.360 nan 0.000 0.556 82 D N 0.517 121.002 120.400 0.143 0.000 2.379 82 D HA 0.093 4.732 4.640 -0.001 0.000 0.208 82 D C 0.326 176.778 176.300 0.253 0.000 1.065 82 D CA -0.079 54.071 54.000 0.251 0.000 0.848 82 D CB 0.421 41.338 40.800 0.195 0.000 0.949 82 D HN 0.173 nan 8.370 nan 0.000 0.509 83 I N 2.041 122.698 120.570 0.144 0.000 2.421 83 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 83 I C 0.696 176.861 176.117 0.080 0.000 1.089 83 I CA 0.054 61.427 61.300 0.122 0.000 1.354 83 I CB -0.225 37.818 38.000 0.071 0.000 1.413 83 I HN -0.107 nan 8.210 nan 0.000 0.513 84 A N 5.374 128.239 122.820 0.075 0.000 2.526 84 A HA 0.621 4.940 4.320 -0.001 0.000 0.306 84 A C -0.595 176.944 177.584 -0.076 0.000 1.088 84 A CA -0.510 51.499 52.037 -0.046 0.000 0.600 84 A CB 0.871 19.774 19.000 -0.161 0.000 1.423 84 A HN 0.401 nan 8.150 nan 0.000 0.582 85 T N 0.670 115.124 114.554 -0.167 0.000 2.859 85 T HA 0.645 4.994 4.350 -0.001 0.000 0.281 85 T C -1.518 172.950 174.700 -0.386 0.000 1.005 85 T CA 0.320 62.314 62.100 -0.176 0.000 1.025 85 T CB 0.339 69.125 68.868 -0.138 0.000 0.977 85 T HN 0.337 nan 8.240 nan 0.000 0.458 86 Y N 1.796 121.968 120.300 -0.212 0.000 2.377 86 Y HA 0.622 5.171 4.550 -0.001 0.000 0.339 86 Y C -0.404 175.368 175.900 -0.212 0.000 1.011 86 Y CA -1.054 57.009 58.100 -0.061 0.000 1.093 86 Y CB 1.086 39.582 38.460 0.061 0.000 1.201 86 Y HN 0.538 nan 8.280 nan 0.000 0.455 87 F N 1.857 122.097 119.950 0.483 0.000 2.532 87 F HA 0.618 5.144 4.527 -0.001 0.000 0.321 87 F C -0.460 175.609 175.800 0.449 0.000 1.089 87 F CA -1.124 57.131 58.000 0.426 0.000 0.926 87 F CB 1.529 40.694 39.000 0.275 0.000 1.168 87 F HN 0.518 nan 8.300 nan 0.000 0.459 88 c N 1.973 120.797 118.600 0.373 0.000 2.408 88 c HA 0.754 5.323 4.570 -0.001 0.000 0.321 88 c C -0.850 173.246 174.090 0.010 0.000 1.245 88 c CA -0.673 55.517 56.329 -0.231 0.000 1.523 88 c CB 1.145 43.030 42.510 -1.042 0.000 2.178 88 c HN 0.860 nan 8.230 nan 0.000 0.488 89 Q N 2.908 122.650 119.800 -0.098 0.000 2.353 89 Q HA 0.518 4.857 4.340 -0.001 0.000 0.268 89 Q C -1.156 174.667 176.000 -0.295 0.000 1.045 89 Q CA -0.035 55.620 55.803 -0.246 0.000 0.811 89 Q CB 2.193 30.681 28.738 -0.416 0.000 1.305 89 Q HN 0.967 nan 8.270 nan 0.000 0.447 90 Q N 1.173 120.826 119.800 -0.246 0.000 2.257 90 Q HA 0.616 4.956 4.340 -0.001 0.000 0.255 90 Q C 0.050 176.002 176.000 -0.079 0.000 0.920 90 Q CA -0.382 55.325 55.803 -0.160 0.000 0.927 90 Q CB 1.397 30.079 28.738 -0.094 0.000 1.229 90 Q HN 0.696 nan 8.270 nan 0.000 0.433 91 G N 2.344 111.114 108.800 -0.050 0.000 4.084 91 G HA2 0.168 4.127 3.960 -0.001 0.000 0.293 91 G HA3 0.168 4.127 3.960 -0.001 0.000 0.293 91 G C -0.414 174.561 174.900 0.125 0.000 1.303 91 G CA -0.306 44.750 45.100 -0.073 0.000 1.289 91 G HN 0.627 nan 8.290 nan 0.000 0.609 92 N N -0.279 118.558 118.700 0.228 0.000 2.123 92 N HA 0.231 4.971 4.740 -0.001 0.000 0.202 92 N C 0.898 176.459 175.510 0.084 0.000 1.383 92 N CA -0.108 53.042 53.050 0.166 0.000 0.990 92 N CB 0.282 38.901 38.487 0.221 0.000 1.258 92 N HN 0.003 nan 8.380 nan 0.000 0.335 93 T N 1.047 115.625 114.554 0.041 0.000 2.854 93 T HA 0.099 4.448 4.350 -0.001 0.000 0.336 93 T C -0.384 174.213 174.700 -0.173 0.000 1.095 93 T CA 0.333 62.406 62.100 -0.045 0.000 1.118 93 T CB 0.033 68.892 68.868 -0.016 0.000 1.025 93 T HN 0.149 nan 8.240 nan 0.000 0.549 94 L N 3.906 124.991 121.223 -0.229 0.000 2.331 94 L HA 0.514 4.853 4.340 -0.001 0.000 0.275 94 L C -1.568 175.188 176.870 -0.190 0.000 1.022 94 L CA -2.084 52.548 54.840 -0.346 0.000 0.812 94 L CB 0.867 42.721 42.059 -0.343 0.000 1.257 94 L HN 0.513 nan 8.230 nan 0.000 0.435 95 P HA 0.133 nan 4.420 nan 0.000 0.274 95 P C -0.924 176.239 177.300 -0.230 0.000 1.246 95 P CA -0.334 62.627 63.100 -0.231 0.000 0.795 95 P CB 0.427 32.064 31.700 -0.106 0.000 1.006 96 Y N 0.001 120.244 120.300 -0.095 0.000 2.457 96 Y HA 0.234 4.785 4.550 0.000 0.000 0.341 96 Y C 1.357 177.147 175.900 -0.182 0.000 1.240 96 Y CA 0.279 58.278 58.100 -0.168 0.000 1.437 96 Y CB 0.640 38.959 38.460 -0.235 0.000 1.328 96 Y HN 0.337 nan 8.280 nan 0.000 0.588 97 T N -0.122 114.409 114.554 -0.039 0.000 2.893 97 T HA 0.578 4.927 4.350 -0.001 0.000 0.293 97 T C -1.030 173.568 174.700 -0.169 0.000 1.027 97 T CA -0.928 61.142 62.100 -0.051 0.000 0.988 97 T CB 1.178 70.055 68.868 0.015 0.000 1.043 97 T HN 0.244 nan 8.240 nan 0.000 0.461 98 F N 0.839 120.826 119.950 0.061 0.000 2.432 98 F HA 0.678 5.204 4.527 -0.001 0.000 0.329 98 F C 1.517 177.381 175.800 0.107 0.000 1.076 98 F CA -0.093 57.953 58.000 0.076 0.000 1.018 98 F CB 1.223 40.249 39.000 0.043 0.000 1.201 98 F HN 0.953 nan 8.300 nan 0.000 0.489 99 G N 0.540 109.569 108.800 0.383 0.000 2.597 99 G HA2 0.324 4.284 3.960 -0.001 0.000 0.194 99 G HA3 0.324 4.284 3.960 -0.001 0.000 0.194 99 G C 0.998 176.106 174.900 0.346 0.000 1.625 99 G CA 0.245 45.514 45.100 0.282 0.000 1.050 99 G HN 0.887 nan 8.290 nan 0.000 0.531 100 G N -2.479 106.512 108.800 0.318 0.000 2.663 100 G HA2 0.540 4.499 3.960 -0.001 0.000 0.200 100 G HA3 0.540 4.499 3.960 -0.001 0.000 0.200 100 G C 0.564 175.617 174.900 0.255 0.000 1.114 100 G CA 0.834 46.111 45.100 0.295 0.000 0.861 100 G HN 2.018 nan 8.290 nan 0.000 0.702 101 G N -0.782 107.987 108.800 -0.051 0.000 3.069 101 G HA2 0.271 4.230 3.960 -0.001 0.000 0.686 101 G HA3 0.271 4.230 3.960 -0.001 0.000 0.686 101 G C -0.749 174.001 174.900 -0.249 0.000 1.161 101 G CA -0.268 44.411 45.100 -0.702 0.000 0.804 101 G HN 0.606 nan 8.290 nan 0.000 0.608 102 T N 3.481 117.918 114.554 -0.196 0.000 2.892 102 T HA 0.428 4.777 4.350 -0.001 0.000 0.311 102 T C 0.355 175.077 174.700 0.037 0.000 1.033 102 T CA -0.670 61.422 62.100 -0.013 0.000 0.991 102 T CB 0.949 69.854 68.868 0.062 0.000 0.981 102 T HN 0.613 nan 8.240 nan 0.000 0.457 103 K N 2.960 123.370 120.400 0.018 0.000 2.368 103 K HA 0.380 4.699 4.320 -0.001 0.000 0.282 103 K C -0.368 176.292 176.600 0.101 0.000 1.035 103 K CA -0.374 55.946 56.287 0.055 0.000 0.973 103 K CB 0.993 33.517 32.500 0.040 0.000 0.957 103 K HN 0.417 nan 8.250 nan 0.000 0.474 104 L N 3.694 125.005 121.223 0.147 0.000 2.282 104 L HA 0.293 4.632 4.340 -0.001 0.000 0.288 104 L C -0.020 176.918 176.870 0.113 0.000 1.033 104 L CA -0.293 54.627 54.840 0.135 0.000 0.807 104 L CB 1.247 43.420 42.059 0.191 0.000 1.209 104 L HN 0.661 nan 8.230 nan 0.000 0.423 105 E N 3.579 123.844 120.200 0.110 0.000 2.312 105 E HA 0.491 4.841 4.350 -0.001 0.000 0.267 105 E C -0.894 175.780 176.600 0.122 0.000 0.894 105 E CA -0.968 55.510 56.400 0.130 0.000 0.773 105 E CB 3.075 32.894 29.700 0.197 0.000 1.241 105 E HN 0.355 nan 8.360 nan 0.000 0.432 106 I N 1.969 122.603 120.570 0.107 0.000 2.519 106 I HA 0.132 4.301 4.170 -0.001 0.000 0.287 106 I C 0.203 176.379 176.117 0.098 0.000 1.047 106 I CA -0.340 61.000 61.300 0.067 0.000 1.381 106 I CB 0.750 38.757 38.000 0.012 0.000 1.417 106 I HN 0.383 nan 8.210 nan 0.000 0.540 107 K N 6.320 126.737 120.400 0.027 0.000 2.156 107 K HA 0.560 4.879 4.320 -0.001 0.000 0.271 107 K C -0.721 175.737 176.600 -0.236 0.000 0.995 107 K CA -0.406 55.862 56.287 -0.032 0.000 0.890 107 K CB 1.096 33.614 32.500 0.030 0.000 1.073 107 K HN 0.677 nan 8.250 nan 0.000 0.454 108 R N 2.142 122.301 120.500 -0.569 0.000 2.766 108 R HA 0.704 5.043 4.340 -0.001 0.000 0.270 108 R C -1.260 174.767 176.300 -0.456 0.000 1.035 108 R CA -0.744 55.093 56.100 -0.439 0.000 0.911 108 R CB -0.060 30.006 30.300 -0.390 0.000 1.243 108 R HN 0.511 nan 8.270 nan 0.000 0.460 109 A N 0.709 123.395 122.820 -0.224 0.000 2.613 109 A HA 0.071 4.391 4.320 -0.001 0.000 0.230 109 A C -0.444 177.108 177.584 -0.054 0.000 1.051 109 A CA 0.600 52.575 52.037 -0.103 0.000 0.754 109 A CB -0.387 18.585 19.000 -0.046 0.000 0.979 109 A HN 0.636 nan 8.150 nan 0.000 0.510 110 D N 0.419 120.866 120.400 0.078 0.000 2.341 110 D HA 0.484 5.123 4.640 -0.001 0.000 0.245 110 D C 0.038 176.455 176.300 0.195 0.000 1.106 110 D CA 1.006 55.147 54.000 0.235 0.000 0.905 110 D CB 1.408 42.303 40.800 0.159 0.000 1.202 110 D HN 0.754 nan 8.370 nan 0.000 0.426 111 A N 0.802 123.806 122.820 0.307 0.000 2.455 111 A HA 0.607 4.926 4.320 -0.001 0.000 0.300 111 A C -0.592 177.215 177.584 0.371 0.000 1.040 111 A CA -0.722 51.473 52.037 0.264 0.000 0.697 111 A CB 1.650 20.789 19.000 0.232 0.000 1.265 111 A HN 0.577 nan 8.150 nan 0.000 0.407 112 A N 3.422 126.405 122.820 0.272 0.000 2.371 112 A HA 0.711 5.030 4.320 -0.001 0.000 0.257 112 A C -2.130 175.645 177.584 0.318 0.000 1.089 112 A CA -1.226 50.999 52.037 0.312 0.000 0.794 112 A CB -0.279 18.827 19.000 0.176 0.000 1.029 112 A HN 0.621 nan 8.150 nan 0.000 0.488 113 P HA 0.210 nan 4.420 nan 0.000 0.274 113 P C -0.592 176.789 177.300 0.135 0.000 1.237 113 P CA -0.001 63.224 63.100 0.208 0.000 0.793 113 P CB 0.805 32.395 31.700 -0.182 0.000 0.977 114 T N 1.503 116.147 114.554 0.151 0.000 2.947 114 T HA 0.276 4.626 4.350 -0.001 0.000 0.337 114 T C 0.193 174.952 174.700 0.099 0.000 1.139 114 T CA -0.372 61.793 62.100 0.108 0.000 0.992 114 T CB 0.021 68.957 68.868 0.114 0.000 1.043 114 T HN 0.089 nan 8.240 nan 0.000 0.498 115 V N 3.578 123.521 119.914 0.048 0.000 2.649 115 V HA 0.506 4.625 4.120 -0.001 0.000 0.292 115 V C 0.308 176.422 176.094 0.033 0.000 1.055 115 V CA -0.453 61.866 62.300 0.031 0.000 1.023 115 V CB 1.247 33.044 31.823 -0.044 0.000 0.992 115 V HN 0.942 nan 8.190 nan 0.000 0.480 116 S N 5.088 120.828 115.700 0.067 0.000 2.619 116 S HA 0.668 5.138 4.470 -0.001 0.000 0.280 116 S C -0.687 173.768 174.600 -0.240 0.000 1.150 116 S CA -0.454 57.714 58.200 -0.053 0.000 0.978 116 S CB 1.828 65.155 63.200 0.211 0.000 1.041 116 S HN 0.653 nan 8.310 nan 0.000 0.485 117 I N 2.811 123.064 120.570 -0.528 0.000 2.562 117 I HA 0.741 4.911 4.170 -0.001 0.000 0.301 117 I C -1.875 173.702 176.117 -0.901 0.000 1.003 117 I CA -1.174 59.877 61.300 -0.413 0.000 1.127 117 I CB 1.078 39.046 38.000 -0.053 0.000 1.304 117 I HN 0.631 nan 8.210 nan 0.000 0.446 118 F N 6.813 126.746 119.950 -0.028 0.000 2.569 118 F HA 0.570 5.096 4.527 -0.001 0.000 0.312 118 F C -2.240 173.375 175.800 -0.310 0.000 1.109 118 F CA -1.842 56.052 58.000 -0.176 0.000 0.919 118 F CB 1.452 40.407 39.000 -0.075 0.000 1.211 118 F HN 0.259 nan 8.300 nan 0.000 0.446 119 P HA 0.347 nan 4.420 nan 0.000 0.297 119 P C -2.765 174.402 177.300 -0.223 0.000 1.303 119 P CA -1.368 61.403 63.100 -0.548 0.000 0.753 119 P CB 0.255 31.512 31.700 -0.739 0.000 1.281 120 P HA 0.185 nan 4.420 nan 0.000 0.282 120 P C -0.495 176.727 177.300 -0.130 0.000 1.259 120 P CA -0.321 62.629 63.100 -0.251 0.000 0.826 120 P CB 0.373 31.791 31.700 -0.469 0.000 1.064 121 S N -0.422 115.217 115.700 -0.103 0.000 2.537 121 S HA 0.167 4.637 4.470 -0.001 0.000 0.275 121 S C 0.936 175.515 174.600 -0.035 0.000 1.272 121 S CA -0.403 57.763 58.200 -0.056 0.000 1.050 121 S CB 0.461 63.630 63.200 -0.052 0.000 0.961 121 S HN 0.282 nan 8.310 nan 0.000 0.496 122 S N 1.927 117.621 115.700 -0.010 0.000 2.462 122 S HA -0.140 4.329 4.470 -0.001 0.000 0.243 122 S C 1.473 176.071 174.600 -0.002 0.000 1.003 122 S CA 1.331 59.535 58.200 0.007 0.000 0.970 122 S CB -0.371 62.837 63.200 0.014 0.000 0.762 122 S HN 0.854 nan 8.310 nan 0.000 0.510 123 E N 0.866 121.058 120.200 -0.015 0.000 2.122 123 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 123 E C 2.119 178.706 176.600 -0.023 0.000 0.977 123 E CA 0.440 56.830 56.400 -0.016 0.000 0.820 123 E CB -0.144 29.544 29.700 -0.021 0.000 0.770 123 E HN 0.541 nan 8.360 nan 0.000 0.462 124 Q N 0.912 120.690 119.800 -0.037 0.000 2.378 124 Q HA -0.046 4.294 4.340 -0.001 0.000 0.205 124 Q C 2.091 178.066 176.000 -0.041 0.000 0.954 124 Q CA 0.296 56.070 55.803 -0.048 0.000 0.901 124 Q CB 0.203 28.896 28.738 -0.075 0.000 0.981 124 Q HN 0.266 nan 8.270 nan 0.000 0.483 125 L N 0.161 121.369 121.223 -0.026 0.000 2.044 125 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 125 L C 2.514 179.390 176.870 0.009 0.000 1.075 125 L CA 1.624 56.465 54.840 0.000 0.000 0.747 125 L CB -0.621 41.459 42.059 0.034 0.000 0.903 125 L HN 0.301 nan 8.230 nan 0.000 0.435 126 T N -4.539 110.018 114.554 0.006 0.000 3.227 126 T HA 0.003 4.352 4.350 -0.001 0.000 0.257 126 T C 1.417 176.116 174.700 -0.001 0.000 1.162 126 T CA 0.758 62.862 62.100 0.007 0.000 1.051 126 T CB -0.066 68.805 68.868 0.006 0.000 0.953 126 T HN 0.124 nan 8.240 nan 0.000 0.535 127 S N -0.340 115.355 115.700 -0.008 0.000 2.524 127 S HA 0.526 4.996 4.470 -0.001 0.000 0.215 127 S C 1.792 176.385 174.600 -0.012 0.000 0.986 127 S CA 0.085 58.278 58.200 -0.013 0.000 0.911 127 S CB 0.245 63.432 63.200 -0.022 0.000 0.805 127 S HN 0.895 nan 8.310 nan 0.000 0.501 128 G N 1.214 110.010 108.800 -0.006 0.000 2.611 128 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.208 128 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.208 128 G C 0.439 175.333 174.900 -0.009 0.000 1.201 128 G CA -0.256 44.842 45.100 -0.003 0.000 0.739 128 G HN 0.791 nan 8.290 nan 0.000 0.528 129 G N -0.121 108.662 108.800 -0.029 0.000 2.543 129 G HA2 0.763 4.722 3.960 -0.001 0.000 0.290 129 G HA3 0.763 4.722 3.960 -0.001 0.000 0.290 129 G C -0.111 174.739 174.900 -0.083 0.000 1.310 129 G CA 0.488 45.559 45.100 -0.050 0.000 1.025 129 G HN 1.892 nan 8.290 nan 0.000 0.502 130 A N -0.390 122.347 122.820 -0.139 0.000 2.541 130 A HA 0.640 4.959 4.320 -0.001 0.000 0.285 130 A C -0.268 177.128 177.584 -0.313 0.000 1.058 130 A CA -0.419 51.464 52.037 -0.258 0.000 0.886 130 A CB 0.864 19.655 19.000 -0.349 0.000 1.411 130 A HN 0.756 nan 8.150 nan 0.000 0.403 131 S N 0.037 115.565 115.700 -0.287 0.000 2.687 131 S HA 0.742 5.212 4.470 -0.001 0.000 0.283 131 S C -0.252 174.150 174.600 -0.329 0.000 1.170 131 S CA -0.553 57.478 58.200 -0.281 0.000 1.008 131 S CB 1.692 64.775 63.200 -0.196 0.000 1.026 131 S HN 0.970 nan 8.310 nan 0.000 0.541 132 V N 2.469 122.192 119.914 -0.318 0.000 2.516 132 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 132 V C -0.332 175.741 176.094 -0.035 0.000 0.992 132 V CA -0.601 61.577 62.300 -0.203 0.000 0.857 132 V CB 1.130 32.781 31.823 -0.287 0.000 1.047 132 V HN 0.678 nan 8.190 nan 0.000 0.455 133 V N 2.348 122.273 119.914 0.019 0.000 3.051 133 V HA 0.365 4.484 4.120 -0.001 0.000 0.306 133 V C 0.319 176.491 176.094 0.130 0.000 1.083 133 V CA -0.121 62.175 62.300 -0.006 0.000 1.104 133 V CB 1.582 33.281 31.823 -0.206 0.000 1.027 133 V HN 0.926 nan 8.190 nan 0.000 0.483 134 c N 4.517 123.059 118.600 -0.096 0.000 2.716 134 c HA 0.623 5.192 4.570 -0.001 0.000 0.366 134 c C -1.079 172.857 174.090 -0.256 0.000 1.073 134 c CA -0.841 55.439 56.329 -0.082 0.000 1.260 134 c CB -0.034 42.448 42.510 -0.045 0.000 1.755 134 c HN 0.642 nan 8.230 nan 0.000 0.475 135 F N 5.522 125.588 119.950 0.194 0.000 2.443 135 F HA 0.755 5.281 4.527 -0.001 0.000 0.335 135 F C -0.056 175.789 175.800 0.076 0.000 1.104 135 F CA -0.873 57.210 58.000 0.139 0.000 1.013 135 F CB 1.518 40.640 39.000 0.204 0.000 1.136 135 F HN 0.276 nan 8.300 nan 0.000 0.470 136 L N 4.848 126.236 121.223 0.275 0.000 2.401 136 L HA 0.393 4.733 4.340 -0.001 0.000 0.263 136 L C -0.551 176.554 176.870 0.391 0.000 1.004 136 L CA -0.384 54.563 54.840 0.178 0.000 0.881 136 L CB 0.505 42.524 42.059 -0.068 0.000 1.219 136 L HN 0.481 nan 8.230 nan 0.000 0.441 137 N N 1.566 120.474 118.700 0.347 0.000 2.477 137 N HA 0.336 5.076 4.740 -0.001 0.000 0.284 137 N C -0.397 175.321 175.510 0.347 0.000 1.182 137 N CA -0.913 52.325 53.050 0.313 0.000 0.949 137 N CB 0.801 39.383 38.487 0.159 0.000 1.204 137 N HN 0.413 nan 8.380 nan 0.000 0.526 138 N N -0.104 118.702 118.700 0.175 0.000 2.664 138 N HA -0.225 4.514 4.740 -0.001 0.000 0.296 138 N C -1.324 174.336 175.510 0.250 0.000 1.153 138 N CA 0.762 53.884 53.050 0.119 0.000 0.765 138 N CB -1.502 37.047 38.487 0.104 0.000 0.962 138 N HN 0.473 nan 8.380 nan 0.000 0.564 139 F N -1.748 118.327 119.950 0.207 0.000 2.601 139 F HA 0.747 5.274 4.527 -0.001 0.000 0.309 139 F C -1.016 175.010 175.800 0.376 0.000 1.089 139 F CA -1.542 56.611 58.000 0.254 0.000 0.940 139 F CB 1.360 40.431 39.000 0.118 0.000 1.273 139 F HN 0.069 nan 8.300 nan 0.000 0.450 140 Y N 2.928 123.503 120.300 0.459 0.000 2.477 140 Y HA 0.749 5.299 4.550 -0.001 0.000 0.347 140 Y C -2.942 173.265 175.900 0.513 0.000 0.981 140 Y CA -2.366 55.959 58.100 0.376 0.000 1.033 140 Y CB 3.042 41.643 38.460 0.235 0.000 1.245 140 Y HN 0.439 nan 8.280 nan 0.000 0.455 141 P HA 0.261 nan 4.420 nan 0.000 0.301 141 P C -0.376 176.703 177.300 -0.368 0.000 1.309 141 P CA -0.421 62.234 63.100 -0.741 0.000 0.782 141 P CB 0.948 32.339 31.700 -0.515 0.000 1.282 142 K N -0.770 119.152 120.400 -0.797 0.000 2.209 142 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 142 K C -0.382 176.110 176.600 -0.179 0.000 1.048 142 K CA 1.281 57.127 56.287 -0.736 0.000 0.940 142 K CB -0.973 30.867 32.500 -1.100 0.000 0.729 142 K HN 0.251 nan 8.250 nan 0.000 0.451 143 D N 1.730 122.055 120.400 -0.125 0.000 2.455 143 D HA 0.094 4.734 4.640 -0.001 0.000 0.265 143 D C -0.407 175.925 176.300 0.052 0.000 1.284 143 D CA 0.558 54.545 54.000 -0.021 0.000 0.944 143 D CB 0.320 41.126 40.800 0.009 0.000 1.121 143 D HN 0.204 nan 8.370 nan 0.000 0.525 144 I N 1.971 122.558 120.570 0.028 0.000 3.191 144 I HA 0.454 4.623 4.170 -0.001 0.000 0.313 144 I C -1.453 174.669 176.117 0.008 0.000 1.193 144 I CA -0.824 60.427 61.300 -0.082 0.000 0.968 144 I CB 2.411 40.294 38.000 -0.196 0.000 1.262 144 I HN 0.173 nan 8.210 nan 0.000 0.456 145 N N 3.189 121.858 118.700 -0.051 0.000 2.747 145 N HA 0.442 5.181 4.740 -0.001 0.000 0.262 145 N C -1.756 173.722 175.510 -0.052 0.000 1.261 145 N CA -0.340 52.710 53.050 0.000 0.000 0.809 145 N CB 1.009 39.503 38.487 0.011 0.000 1.450 145 N HN 0.304 nan 8.380 nan 0.000 0.560 146 V N 2.159 122.040 119.914 -0.054 0.000 3.003 146 V HA 0.407 4.527 4.120 -0.001 0.000 0.305 146 V C 0.401 176.432 176.094 -0.105 0.000 1.078 146 V CA -0.185 62.031 62.300 -0.141 0.000 1.083 146 V CB 1.395 33.112 31.823 -0.176 0.000 1.039 146 V HN 0.610 nan 8.190 nan 0.000 0.481 147 K N 2.280 122.561 120.400 -0.199 0.000 2.695 147 K HA 0.250 4.570 4.320 -0.001 0.000 0.255 147 K C -1.678 174.828 176.600 -0.157 0.000 1.016 147 K CA -0.511 55.717 56.287 -0.099 0.000 0.928 147 K CB 0.848 33.311 32.500 -0.061 0.000 1.235 147 K HN 0.629 nan 8.250 nan 0.000 0.467 148 W N 3.445 124.741 121.300 -0.006 0.000 2.218 148 W HA 0.303 4.963 4.660 -0.001 0.000 0.326 148 W C 0.008 176.521 176.519 -0.011 0.000 1.276 148 W CA -0.085 57.260 57.345 -0.001 0.000 1.210 148 W CB 0.991 30.456 29.460 0.008 0.000 1.143 148 W HN 0.287 nan 8.180 nan 0.000 0.563 149 K N 4.042 124.600 120.400 0.263 0.000 2.615 149 K HA 0.375 4.695 4.320 -0.001 0.000 0.249 149 K C -1.206 175.439 176.600 0.076 0.000 0.977 149 K CA -0.637 55.720 56.287 0.116 0.000 0.833 149 K CB 1.556 34.074 32.500 0.031 0.000 1.208 149 K HN 0.310 nan 8.250 nan 0.000 0.443 150 I N 3.176 123.737 120.570 -0.016 0.000 2.307 150 I HA 0.113 4.282 4.170 -0.001 0.000 0.289 150 I C -0.340 175.678 176.117 -0.165 0.000 1.021 150 I CA -0.214 60.939 61.300 -0.245 0.000 1.224 150 I CB 0.903 38.679 38.000 -0.374 0.000 1.376 150 I HN 0.678 nan 8.210 nan 0.000 0.470 151 D N 5.922 126.204 120.400 -0.195 0.000 2.746 151 D HA -0.172 4.467 4.640 -0.001 0.000 0.241 151 D C 1.123 177.391 176.300 -0.054 0.000 1.140 151 D CA 1.353 55.294 54.000 -0.099 0.000 0.707 151 D CB -0.630 40.157 40.800 -0.021 0.000 1.034 151 D HN 1.105 nan 8.370 nan 0.000 0.423 152 G N -0.805 107.963 108.800 -0.053 0.000 2.609 152 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.235 152 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.235 152 G C 0.549 175.440 174.900 -0.015 0.000 1.177 152 G CA 0.735 45.816 45.100 -0.031 0.000 0.707 152 G HN 0.660 nan 8.290 nan 0.000 0.513 153 S N 1.416 117.111 115.700 -0.008 0.000 2.545 153 S HA 0.491 4.960 4.470 -0.001 0.000 0.275 153 S C 0.327 174.937 174.600 0.017 0.000 1.299 153 S CA -0.228 57.976 58.200 0.006 0.000 1.048 153 S CB 1.939 65.148 63.200 0.015 0.000 0.938 153 S HN 0.600 nan 8.310 nan 0.000 0.496 154 E N 0.899 121.115 120.200 0.027 0.000 2.410 154 E HA 0.233 4.582 4.350 -0.001 0.000 0.255 154 E C -0.021 176.614 176.600 0.059 0.000 1.194 154 E CA -0.275 56.156 56.400 0.052 0.000 0.955 154 E CB 0.476 30.204 29.700 0.046 0.000 0.988 154 E HN 0.338 nan 8.360 nan 0.000 0.461 155 R N 0.863 121.420 120.500 0.095 0.000 2.604 155 R HA 0.128 4.467 4.340 -0.001 0.000 0.281 155 R C -0.517 175.835 176.300 0.087 0.000 1.020 155 R CA -0.339 55.804 56.100 0.072 0.000 0.899 155 R CB 1.386 31.723 30.300 0.062 0.000 1.205 155 R HN 0.523 nan 8.270 nan 0.000 0.450 156 Q N 1.124 120.955 119.800 0.051 0.000 2.442 156 Q HA 0.420 4.759 4.340 -0.001 0.000 0.228 156 Q C -0.386 175.637 176.000 0.038 0.000 0.902 156 Q CA 0.794 56.631 55.803 0.055 0.000 0.933 156 Q CB 0.532 29.297 28.738 0.044 0.000 1.071 156 Q HN 0.579 nan 8.270 nan 0.000 0.562 157 N N -1.779 116.926 118.700 0.007 0.000 2.545 157 N HA 0.497 5.236 4.740 -0.001 0.000 0.289 157 N C -0.205 175.274 175.510 -0.052 0.000 1.279 157 N CA 0.469 53.513 53.050 -0.010 0.000 0.824 157 N CB 1.694 40.181 38.487 -0.001 0.000 1.395 157 N HN 0.215 nan 8.380 nan 0.000 0.526 158 G N -0.980 107.788 108.800 -0.055 0.000 2.157 158 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.248 158 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.248 158 G C -0.526 174.295 174.900 -0.131 0.000 0.979 158 G CA 0.122 45.169 45.100 -0.089 0.000 0.650 158 G HN 0.403 nan 8.290 nan 0.000 0.529 159 V N 1.847 121.705 119.914 -0.094 0.000 2.350 159 V HA 0.638 4.757 4.120 -0.001 0.000 0.276 159 V C 0.561 176.641 176.094 -0.024 0.000 1.028 159 V CA -0.441 61.807 62.300 -0.086 0.000 0.860 159 V CB 1.319 33.142 31.823 -0.001 0.000 0.990 159 V HN 0.327 nan 8.190 nan 0.000 0.453 160 L N 5.399 126.596 121.223 -0.044 0.000 2.334 160 L HA 0.609 4.949 4.340 -0.001 0.000 0.276 160 L C -0.139 176.692 176.870 -0.064 0.000 1.014 160 L CA -0.386 54.437 54.840 -0.029 0.000 0.815 160 L CB 1.706 43.741 42.059 -0.041 0.000 1.268 160 L HN 0.577 nan 8.230 nan 0.000 0.428 161 N N 0.491 119.122 118.700 -0.115 0.000 2.225 161 N HA 0.515 5.255 4.740 -0.001 0.000 0.298 161 N C -1.461 173.725 175.510 -0.540 0.000 1.076 161 N CA -0.479 52.330 53.050 -0.403 0.000 0.792 161 N CB 2.265 40.408 38.487 -0.574 0.000 1.498 161 N HN 0.412 nan 8.380 nan 0.000 0.474 162 S N 1.452 116.782 115.700 -0.616 0.000 2.594 162 S HA 0.476 4.945 4.470 -0.001 0.000 0.296 162 S C -1.632 172.766 174.600 -0.337 0.000 1.124 162 S CA -0.643 57.375 58.200 -0.303 0.000 1.011 162 S CB 0.635 63.793 63.200 -0.069 0.000 1.016 162 S HN 0.442 nan 8.310 nan 0.000 0.485 163 W N 3.796 125.166 121.300 0.116 0.000 2.529 163 W HA 0.307 4.967 4.660 -0.001 0.000 0.321 163 W C 0.749 177.344 176.519 0.127 0.000 1.047 163 W CA -0.844 56.586 57.345 0.141 0.000 1.216 163 W CB 1.488 31.024 29.460 0.126 0.000 1.357 163 W HN 0.712 nan 8.180 nan 0.000 0.489 164 T N -1.105 113.639 114.554 0.316 0.000 2.788 164 T HA 0.126 4.475 4.350 -0.001 0.000 0.287 164 T C 0.150 174.982 174.700 0.220 0.000 1.007 164 T CA -0.428 61.794 62.100 0.204 0.000 1.005 164 T CB 1.726 70.663 68.868 0.116 0.000 1.012 164 T HN 0.223 nan 8.240 nan 0.000 0.530 165 D N -0.002 120.473 120.400 0.125 0.000 2.377 165 D HA 0.084 4.724 4.640 -0.001 0.000 0.245 165 D C 0.101 176.375 176.300 -0.043 0.000 1.196 165 D CA -0.215 53.842 54.000 0.095 0.000 0.962 165 D CB 0.836 41.667 40.800 0.053 0.000 1.127 165 D HN 0.657 nan 8.370 nan 0.000 0.471 166 Q N 1.534 121.236 119.800 -0.164 0.000 2.286 166 Q HA -0.025 4.314 4.340 -0.001 0.000 0.267 166 Q C -0.305 175.526 176.000 -0.282 0.000 1.028 166 Q CA -0.445 55.028 55.803 -0.550 0.000 0.901 166 Q CB 0.581 28.958 28.738 -0.603 0.000 1.183 166 Q HN 0.324 nan 8.270 nan 0.000 0.392 167 D N 2.066 122.300 120.400 -0.277 0.000 2.629 167 D HA -0.117 4.523 4.640 -0.001 0.000 0.228 167 D C 0.514 176.746 176.300 -0.115 0.000 1.127 167 D CA 0.695 54.604 54.000 -0.151 0.000 0.855 167 D CB 0.874 41.592 40.800 -0.136 0.000 1.180 167 D HN 0.676 nan 8.370 nan 0.000 0.484 168 S N 2.641 118.298 115.700 -0.071 0.000 2.603 168 S HA 0.048 4.517 4.470 -0.001 0.000 0.220 168 S C 1.192 175.766 174.600 -0.043 0.000 0.967 168 S CA 0.271 58.442 58.200 -0.049 0.000 0.920 168 S CB 0.445 63.626 63.200 -0.031 0.000 0.773 168 S HN 0.489 nan 8.310 nan 0.000 0.529 169 K N 0.798 121.168 120.400 -0.049 0.000 2.410 169 K HA 0.094 4.414 4.320 -0.001 0.000 0.204 169 K C 0.832 177.405 176.600 -0.045 0.000 1.268 169 K CA 0.966 57.229 56.287 -0.040 0.000 0.896 169 K CB 0.115 32.596 32.500 -0.032 0.000 1.401 169 K HN 0.428 nan 8.250 nan 0.000 0.479 170 D N -0.344 120.025 120.400 -0.051 0.000 2.349 170 D HA 0.029 4.669 4.640 -0.001 0.000 0.214 170 D C 0.065 176.326 176.300 -0.065 0.000 1.063 170 D CA 0.270 54.242 54.000 -0.048 0.000 0.847 170 D CB 0.462 41.242 40.800 -0.032 0.000 0.933 170 D HN -0.026 nan 8.370 nan 0.000 0.513 171 S N -1.348 114.298 115.700 -0.090 0.000 3.270 171 S HA -0.233 4.236 4.470 -0.001 0.000 0.293 171 S C 0.763 175.290 174.600 -0.121 0.000 1.278 171 S CA 1.209 59.340 58.200 -0.114 0.000 1.038 171 S CB -2.953 60.191 63.200 -0.093 0.000 1.218 171 S HN 0.858 nan 8.310 nan 0.000 0.659 172 T N -1.353 113.127 114.554 -0.123 0.000 2.849 172 T HA 0.713 5.063 4.350 -0.001 0.000 0.276 172 T C -0.096 174.375 174.700 -0.381 0.000 0.971 172 T CA -0.527 61.523 62.100 -0.083 0.000 0.949 172 T CB 0.823 69.682 68.868 -0.015 0.000 1.093 172 T HN 0.214 nan 8.240 nan 0.000 0.545 173 Y N -1.068 119.020 120.300 -0.352 0.000 2.630 173 Y HA 0.693 5.243 4.550 -0.001 0.000 0.337 173 Y C 0.490 176.027 175.900 -0.604 0.000 1.051 173 Y CA -0.780 57.026 58.100 -0.489 0.000 1.121 173 Y CB 2.619 40.663 38.460 -0.693 0.000 1.299 173 Y HN 0.834 nan 8.280 nan 0.000 0.498 174 S N 1.091 116.761 115.700 -0.050 0.000 2.565 174 S HA 0.765 5.234 4.470 -0.001 0.000 0.269 174 S C -1.510 173.287 174.600 0.328 0.000 1.153 174 S CA -0.944 57.389 58.200 0.222 0.000 0.835 174 S CB 1.912 65.200 63.200 0.146 0.000 1.122 174 S HN 0.600 nan 8.310 nan 0.000 0.462 175 M N 0.278 120.082 119.600 0.339 0.000 2.471 175 M HA 0.762 5.242 4.480 -0.001 0.000 0.284 175 M C -0.986 175.342 176.300 0.047 0.000 1.203 175 M CA -0.546 54.800 55.300 0.075 0.000 0.915 175 M CB 1.953 34.447 32.600 -0.177 0.000 1.734 175 M HN 0.493 nan 8.290 nan 0.000 0.485 176 S N 1.307 116.978 115.700 -0.050 0.000 2.537 176 S HA 0.860 5.330 4.470 -0.001 0.000 0.301 176 S C -0.884 173.608 174.600 -0.179 0.000 1.092 176 S CA -0.466 57.713 58.200 -0.036 0.000 1.048 176 S CB 1.987 65.238 63.200 0.085 0.000 1.053 176 S HN 0.964 nan 8.310 nan 0.000 0.501 177 S N 1.602 117.224 115.700 -0.129 0.000 2.647 177 S HA 0.648 5.117 4.470 -0.001 0.000 0.300 177 S C -1.137 173.531 174.600 0.114 0.000 1.129 177 S CA -0.491 57.715 58.200 0.010 0.000 1.029 177 S CB 1.024 64.295 63.200 0.119 0.000 1.007 177 S HN 0.850 nan 8.310 nan 0.000 0.484 178 T N 4.882 119.441 114.554 0.009 0.000 2.792 178 T HA 0.475 4.824 4.350 -0.001 0.000 0.280 178 T C -0.883 173.655 174.700 -0.271 0.000 0.990 178 T CA -0.436 61.600 62.100 -0.106 0.000 0.960 178 T CB 1.198 69.990 68.868 -0.126 0.000 0.939 178 T HN 0.502 nan 8.240 nan 0.000 0.439 179 L N 4.112 124.995 121.223 -0.567 0.000 2.313 179 L HA 0.450 4.789 4.340 -0.001 0.000 0.273 179 L C -0.248 176.337 176.870 -0.474 0.000 1.028 179 L CA -0.032 54.356 54.840 -0.752 0.000 0.871 179 L CB 0.506 41.669 42.059 -1.493 0.000 1.242 179 L HN 0.610 nan 8.230 nan 0.000 0.434 180 T N 6.178 120.549 114.554 -0.306 0.000 2.762 180 T HA 0.519 4.868 4.350 -0.001 0.000 0.303 180 T C 0.188 174.781 174.700 -0.177 0.000 0.977 180 T CA -0.279 61.684 62.100 -0.229 0.000 0.961 180 T CB 0.223 68.994 68.868 -0.162 0.000 0.944 180 T HN 0.383 nan 8.240 nan 0.000 0.481 181 L N 2.162 123.281 121.223 -0.174 0.000 2.347 181 L HA 0.679 5.019 4.340 -0.001 0.000 0.268 181 L C 1.151 177.984 176.870 -0.063 0.000 1.019 181 L CA -1.331 53.454 54.840 -0.092 0.000 0.806 181 L CB 0.974 43.010 42.059 -0.040 0.000 1.339 181 L HN 0.545 nan 8.230 nan 0.000 0.463 182 T N -3.584 110.966 114.554 -0.007 0.000 2.902 182 T HA 0.206 4.555 4.350 -0.001 0.000 0.280 182 T C 0.718 175.454 174.700 0.061 0.000 0.992 182 T CA -0.705 61.400 62.100 0.009 0.000 1.015 182 T CB 1.824 70.702 68.868 0.017 0.000 1.044 182 T HN 0.660 nan 8.240 nan 0.000 0.520 183 K N 0.226 120.662 120.400 0.060 0.000 2.009 183 K HA -0.216 4.103 4.320 -0.001 0.000 0.210 183 K C 1.803 178.486 176.600 0.138 0.000 1.049 183 K CA 1.783 58.141 56.287 0.118 0.000 0.929 183 K CB -0.416 32.131 32.500 0.079 0.000 0.714 183 K HN 0.729 nan 8.250 nan 0.000 0.440 184 D N 0.943 121.396 120.400 0.088 0.000 2.177 184 D HA -0.262 4.378 4.640 -0.001 0.000 0.189 184 D C 1.722 178.086 176.300 0.105 0.000 1.002 184 D CA 1.765 55.812 54.000 0.078 0.000 0.845 184 D CB -0.146 40.687 40.800 0.054 0.000 0.960 184 D HN 0.416 nan 8.370 nan 0.000 0.447 185 E N -1.595 118.673 120.200 0.114 0.000 2.268 185 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 185 E C 1.978 178.713 176.600 0.225 0.000 0.995 185 E CA 0.448 56.934 56.400 0.144 0.000 0.836 185 E CB -0.191 29.565 29.700 0.094 0.000 0.763 185 E HN 0.414 nan 8.360 nan 0.000 0.491 186 Y N 1.232 121.589 120.300 0.096 0.000 2.420 186 Y HA 0.053 4.603 4.550 -0.001 0.000 0.292 186 Y C 1.310 177.331 175.900 0.202 0.000 1.119 186 Y CA 1.140 59.325 58.100 0.141 0.000 1.229 186 Y CB 0.290 38.753 38.460 0.004 0.000 1.026 186 Y HN 0.007 nan 8.280 nan 0.000 0.554 187 E N 0.087 120.299 120.200 0.020 0.000 2.502 187 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 187 E C 1.042 177.635 176.600 -0.013 0.000 1.062 187 E CA 0.111 56.468 56.400 -0.072 0.000 0.867 187 E CB 0.026 29.730 29.700 0.007 0.000 0.888 187 E HN 0.419 nan 8.360 nan 0.000 0.510 188 R N 0.439 120.994 120.500 0.091 0.000 2.586 188 R HA 0.183 4.523 4.340 -0.001 0.000 0.306 188 R C -0.358 175.941 176.300 -0.003 0.000 1.079 188 R CA 0.087 56.230 56.100 0.071 0.000 1.083 188 R CB 0.187 30.556 30.300 0.116 0.000 1.306 188 R HN 0.136 nan 8.270 nan 0.000 0.567 189 H N -2.590 116.432 119.070 -0.081 0.000 3.318 189 H HA 0.279 4.834 4.556 -0.001 0.000 0.291 189 H C 0.007 175.246 175.328 -0.150 0.000 1.628 189 H CA -0.669 55.297 56.048 -0.137 0.000 1.202 189 H CB 0.793 30.423 29.762 -0.220 0.000 1.802 189 H HN -0.068 nan 8.280 nan 0.000 0.671 190 N N -1.790 116.864 118.700 -0.077 0.000 2.798 190 N HA 0.028 4.767 4.740 -0.001 0.000 0.341 190 N C -0.818 174.589 175.510 -0.170 0.000 0.704 190 N CA 0.421 53.422 53.050 -0.081 0.000 1.540 190 N CB 0.243 38.688 38.487 -0.070 0.000 1.182 190 N HN 0.242 nan 8.380 nan 0.000 1.597 191 S N 1.252 116.827 115.700 -0.209 0.000 3.355 191 S HA 0.149 4.618 4.470 -0.001 0.000 0.293 191 S C -1.114 173.282 174.600 -0.340 0.000 1.197 191 S CA -0.033 58.038 58.200 -0.215 0.000 1.117 191 S CB -1.226 61.891 63.200 -0.137 0.000 1.587 191 S HN 0.273 nan 8.310 nan 0.000 0.536 192 Y N 1.802 121.895 120.300 -0.345 0.000 2.316 192 Y HA 0.345 4.894 4.550 -0.001 0.000 0.331 192 Y C 1.092 176.886 175.900 -0.176 0.000 1.083 192 Y CA -0.169 57.763 58.100 -0.281 0.000 1.206 192 Y CB 1.102 39.238 38.460 -0.540 0.000 1.195 192 Y HN 0.276 nan 8.280 nan 0.000 0.497 193 T N 2.733 117.377 114.554 0.150 0.000 2.952 193 T HA 0.253 4.602 4.350 -0.001 0.000 0.305 193 T C -1.359 173.239 174.700 -0.170 0.000 1.064 193 T CA -0.658 61.456 62.100 0.024 0.000 1.008 193 T CB 1.113 69.957 68.868 -0.039 0.000 1.078 193 T HN 0.711 nan 8.240 nan 0.000 0.459 194 c N 2.988 121.366 118.600 -0.369 0.000 2.319 194 c HA 0.709 5.278 4.570 -0.001 0.000 0.335 194 c C -0.176 173.656 174.090 -0.430 0.000 1.274 194 c CA -0.189 55.682 56.329 -0.763 0.000 1.806 194 c CB -0.404 41.723 42.510 -0.637 0.000 2.329 194 c HN 0.987 nan 8.230 nan 0.000 0.524 195 E N 3.375 123.315 120.200 -0.434 0.000 2.281 195 E HA 0.605 4.954 4.350 -0.001 0.000 0.266 195 E C -1.041 175.426 176.600 -0.222 0.000 0.893 195 E CA -0.208 56.042 56.400 -0.250 0.000 0.798 195 E CB 1.747 31.341 29.700 -0.176 0.000 1.245 195 E HN 0.911 nan 8.360 nan 0.000 0.410 196 A N 2.799 125.511 122.820 -0.179 0.000 2.337 196 A HA 0.772 5.091 4.320 -0.001 0.000 0.331 196 A C -0.407 177.117 177.584 -0.100 0.000 1.137 196 A CA -0.427 51.513 52.037 -0.162 0.000 0.807 196 A CB 1.977 20.852 19.000 -0.209 0.000 1.250 196 A HN 0.462 nan 8.150 nan 0.000 0.468 197 T N 0.842 115.350 114.554 -0.077 0.000 2.887 197 T HA 0.672 5.021 4.350 -0.001 0.000 0.288 197 T C -1.042 173.689 174.700 0.051 0.000 1.021 197 T CA -0.132 61.959 62.100 -0.015 0.000 1.000 197 T CB 0.660 69.522 68.868 -0.009 0.000 1.034 197 T HN 0.720 nan 8.240 nan 0.000 0.467 198 H N 0.815 119.849 119.070 -0.061 0.000 3.068 198 H HA 0.244 4.799 4.556 -0.001 0.000 0.342 198 H C 0.683 176.006 175.328 -0.009 0.000 1.284 198 H CA -0.665 55.355 56.048 -0.047 0.000 1.181 198 H CB 1.588 31.305 29.762 -0.075 0.000 1.898 198 H HN 0.622 nan 8.280 nan 0.000 0.540 199 K N 0.879 121.139 120.400 -0.234 0.000 2.160 199 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 199 K C 0.954 177.389 176.600 -0.276 0.000 1.047 199 K CA 2.155 58.296 56.287 -0.243 0.000 0.930 199 K CB -0.185 32.186 32.500 -0.215 0.000 0.720 199 K HN 0.579 nan 8.250 nan 0.000 0.450 200 T N -1.339 112.929 114.554 -0.477 0.000 3.496 200 T HA 0.090 4.440 4.350 -0.001 0.000 0.253 200 T C 0.253 174.910 174.700 -0.071 0.000 1.134 200 T CA 0.050 62.022 62.100 -0.212 0.000 0.993 200 T CB -0.156 68.624 68.868 -0.145 0.000 1.018 200 T HN 0.155 nan 8.240 nan 0.000 0.571 201 S N -0.544 115.121 115.700 -0.059 0.000 2.686 201 S HA 0.353 4.822 4.470 -0.001 0.000 0.273 201 S C 0.913 175.504 174.600 -0.016 0.000 1.060 201 S CA -0.029 58.159 58.200 -0.021 0.000 0.845 201 S CB 0.665 63.865 63.200 -0.001 0.000 1.086 201 S HN 0.376 nan 8.310 nan 0.000 0.461 202 T N 0.523 115.071 114.554 -0.010 0.000 2.852 202 T HA 0.240 4.589 4.350 -0.001 0.000 0.256 202 T C 0.788 175.484 174.700 -0.006 0.000 1.038 202 T CA 0.804 62.900 62.100 -0.008 0.000 1.141 202 T CB -0.442 68.422 68.868 -0.007 0.000 0.869 202 T HN 0.502 nan 8.240 nan 0.000 0.439 203 S N 3.001 118.697 115.700 -0.006 0.000 2.541 203 S HA 0.563 5.032 4.470 -0.001 0.000 0.283 203 S C -2.719 171.875 174.600 -0.009 0.000 1.196 203 S CA -1.221 56.974 58.200 -0.008 0.000 1.062 203 S CB 1.164 64.359 63.200 -0.008 0.000 1.009 203 S HN 0.246 nan 8.310 nan 0.000 0.502 204 P HA 0.181 nan 4.420 nan 0.000 0.276 204 P C -0.368 176.911 177.300 -0.035 0.000 1.235 204 P CA -0.521 62.562 63.100 -0.028 0.000 0.772 204 P CB 0.125 31.802 31.700 -0.039 0.000 0.871 205 I N 2.358 122.905 120.570 -0.038 0.000 2.581 205 I HA 0.110 4.279 4.170 -0.001 0.000 0.285 205 I C -0.204 175.872 176.117 -0.068 0.000 1.129 205 I CA -0.256 61.019 61.300 -0.041 0.000 1.397 205 I CB -0.458 37.521 38.000 -0.035 0.000 1.399 205 I HN -0.008 nan 8.210 nan 0.000 0.537 206 V N 7.016 126.894 119.914 -0.059 0.000 2.334 206 V HA 0.409 4.529 4.120 -0.001 0.000 0.281 206 V C 0.271 176.328 176.094 -0.061 0.000 1.016 206 V CA -0.706 61.550 62.300 -0.073 0.000 0.832 206 V CB 1.405 33.194 31.823 -0.057 0.000 0.999 206 V HN 0.606 nan 8.190 nan 0.000 0.439 207 K N 3.366 123.718 120.400 -0.080 0.000 2.270 207 K HA 0.817 5.136 4.320 -0.001 0.000 0.255 207 K C -0.403 176.183 176.600 -0.023 0.000 0.936 207 K CA -0.248 56.009 56.287 -0.051 0.000 0.809 207 K CB 2.309 34.767 32.500 -0.070 0.000 1.131 207 K HN 0.877 nan 8.250 nan 0.000 0.427 208 S N 1.187 116.909 115.700 0.037 0.000 2.596 208 S HA 0.779 5.249 4.470 -0.001 0.000 0.270 208 S C -0.908 173.813 174.600 0.200 0.000 1.155 208 S CA -1.061 57.194 58.200 0.092 0.000 0.827 208 S CB 1.171 64.377 63.200 0.010 0.000 1.130 208 S HN 0.510 nan 8.310 nan 0.000 0.467 209 F N -0.846 119.158 119.950 0.090 0.000 2.626 209 F HA 0.777 5.303 4.527 -0.001 0.000 0.311 209 F C -1.485 174.408 175.800 0.155 0.000 1.088 209 F CA -0.974 57.086 58.000 0.099 0.000 0.949 209 F CB 1.399 40.453 39.000 0.091 0.000 1.322 209 F HN 0.483 nan 8.300 nan 0.000 0.461 210 N N 2.592 121.395 118.700 0.171 0.000 2.446 210 N HA 0.269 5.008 4.740 -0.001 0.000 0.265 210 N C 0.654 176.293 175.510 0.216 0.000 0.975 210 N CA -0.630 52.463 53.050 0.072 0.000 0.928 210 N CB 2.176 40.693 38.487 0.051 0.000 1.160 210 N HN 0.862 nan 8.380 nan 0.000 0.495 211 R N 1.784 122.400 120.500 0.194 0.000 2.228 211 R HA -0.198 4.141 4.340 -0.001 0.000 0.264 211 R C -0.290 176.110 176.300 0.166 0.000 1.179 211 R CA 1.604 57.842 56.100 0.229 0.000 0.998 211 R CB -0.045 30.268 30.300 0.023 0.000 0.885 211 R HN 0.439 nan 8.270 nan 0.000 0.466 212 N N 2.035 120.800 118.700 0.109 0.000 3.103 212 N HA -0.005 4.735 4.740 -0.001 0.000 0.305 212 N C -0.762 174.813 175.510 0.108 0.000 1.232 212 N CA 0.135 53.233 53.050 0.081 0.000 1.190 212 N CB 0.257 38.771 38.487 0.046 0.000 1.461 212 N HN 0.340 nan 8.380 nan 0.000 0.538 213 E N 0.000 120.284 120.200 0.139 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.481 56.400 0.135 0.000 0.976 213 E CB 0.000 29.775 29.700 0.125 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440