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 2ht3_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 2 I N 0.770 121.313 120.570 -0.046 0.000 2.989 2 I HA -0.040 4.129 4.170 -0.002 0.000 0.311 2 I C 0.551 176.644 176.117 -0.041 0.000 1.221 2 I CA 0.057 61.338 61.300 -0.033 0.000 1.449 2 I CB -0.007 37.977 38.000 -0.028 0.000 1.325 2 I HN 0.299 nan 8.210 nan 0.000 0.557 3 V N 8.122 128.024 119.914 -0.020 0.000 2.333 3 V HA 0.282 4.401 4.120 -0.002 0.000 0.274 3 V C 0.370 176.465 176.094 0.002 0.000 1.028 3 V CA -0.539 61.755 62.300 -0.011 0.000 0.851 3 V CB 1.343 33.164 31.823 -0.003 0.000 1.000 3 V HN 0.429 nan 8.190 nan 0.000 0.456 4 L N 4.917 126.141 121.223 0.002 0.000 2.292 4 L HA 0.542 4.880 4.340 -0.002 0.000 0.284 4 L C 0.366 177.256 176.870 0.035 0.000 1.065 4 L CA 0.279 55.128 54.840 0.015 0.000 0.806 4 L CB 1.543 43.600 42.059 -0.004 0.000 1.175 4 L HN 0.529 nan 8.230 nan 0.000 0.431 5 T N 2.782 117.362 114.554 0.042 0.000 2.881 5 T HA 0.300 4.649 4.350 -0.002 0.000 0.291 5 T C -0.699 174.038 174.700 0.062 0.000 0.990 5 T CA -0.630 61.498 62.100 0.047 0.000 0.976 5 T CB 1.372 70.261 68.868 0.035 0.000 0.970 5 T HN 0.458 nan 8.240 nan 0.000 0.438 6 Q N 1.788 121.628 119.800 0.065 0.000 2.243 6 Q HA 0.435 4.774 4.340 -0.002 0.000 0.252 6 Q C 0.726 176.768 176.000 0.069 0.000 0.909 6 Q CA -0.437 55.420 55.803 0.089 0.000 0.922 6 Q CB 1.795 30.585 28.738 0.087 0.000 1.215 6 Q HN 0.633 nan 8.270 nan 0.000 0.427 7 S N 2.342 118.095 115.700 0.087 0.000 2.550 7 S HA -0.002 4.466 4.470 -0.002 0.000 0.226 7 S C -1.933 172.685 174.600 0.030 0.000 1.418 7 S CA -0.584 57.650 58.200 0.056 0.000 1.057 7 S CB -0.455 62.782 63.200 0.062 0.000 0.743 7 S HN 0.479 nan 8.310 nan 0.000 0.458 8 P HA -0.005 nan 4.420 nan 0.000 0.212 8 P C -0.231 177.066 177.300 -0.006 0.000 0.974 8 P CA 0.569 63.667 63.100 -0.003 0.000 1.226 8 P CB -0.595 31.093 31.700 -0.019 0.000 1.258 9 A N 2.657 125.476 122.820 -0.002 0.000 2.245 9 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 9 A C 0.768 178.343 177.584 -0.015 0.000 1.171 9 A CA 1.291 53.323 52.037 -0.009 0.000 0.688 9 A CB -0.748 18.249 19.000 -0.005 0.000 0.781 9 A HN 0.480 nan 8.150 nan 0.000 0.479 10 I N -1.865 118.697 120.570 -0.012 0.000 2.753 10 I HA 0.455 4.624 4.170 -0.002 0.000 0.291 10 I C -0.594 175.515 176.117 -0.013 0.000 1.425 10 I CA -0.255 61.039 61.300 -0.009 0.000 1.039 10 I CB 2.040 40.041 38.000 0.001 0.000 1.349 10 I HN 0.358 nan 8.210 nan 0.000 0.430 11 M N 2.654 122.242 119.600 -0.020 0.000 2.465 11 M HA 0.862 5.341 4.480 -0.002 0.000 0.284 11 M C -1.746 174.540 176.300 -0.023 0.000 1.212 11 M CA -0.272 55.013 55.300 -0.026 0.000 0.910 11 M CB 2.588 35.160 32.600 -0.046 0.000 1.725 11 M HN 0.288 nan 8.290 nan 0.000 0.477 12 S N 1.521 117.214 115.700 -0.011 0.000 2.532 12 S HA 1.006 5.475 4.470 -0.002 0.000 0.299 12 S C -1.077 173.520 174.600 -0.004 0.000 1.105 12 S CA -0.537 57.668 58.200 0.007 0.000 1.018 12 S CB 1.899 65.124 63.200 0.042 0.000 1.021 12 S HN 1.018 nan 8.310 nan 0.000 0.483 13 A N 1.645 124.457 122.820 -0.013 0.000 2.594 13 A HA 0.917 5.236 4.320 -0.002 0.000 0.291 13 A C -0.897 176.678 177.584 -0.016 0.000 1.105 13 A CA -0.750 51.275 52.037 -0.019 0.000 0.694 13 A CB 0.895 19.867 19.000 -0.046 0.000 1.291 13 A HN 1.069 nan 8.150 nan 0.000 0.410 14 A N 1.169 123.981 122.820 -0.012 0.000 2.363 14 A HA 0.691 5.010 4.320 -0.002 0.000 0.270 14 A C -2.574 174.994 177.584 -0.027 0.000 1.121 14 A CA -1.430 50.600 52.037 -0.012 0.000 0.800 14 A CB -0.478 18.522 19.000 0.001 0.000 1.052 14 A HN 0.467 nan 8.150 nan 0.000 0.493 15 P HA 0.217 nan 4.420 nan 0.000 0.264 15 P C 1.131 178.417 177.300 -0.024 0.000 1.183 15 P CA 2.105 65.188 63.100 -0.029 0.000 0.763 15 P CB 0.680 32.365 31.700 -0.024 0.000 0.807 16 G N 2.095 110.878 108.800 -0.029 0.000 2.258 16 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.233 16 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.233 16 G C 0.111 174.990 174.900 -0.036 0.000 1.006 16 G CA -0.278 44.806 45.100 -0.026 0.000 0.620 16 G HN 0.509 nan 8.290 nan 0.000 0.511 17 D N 1.097 121.471 120.400 -0.043 0.000 2.424 17 D HA 0.341 4.979 4.640 -0.002 0.000 0.244 17 D C 0.661 176.917 176.300 -0.074 0.000 1.134 17 D CA 0.191 54.160 54.000 -0.052 0.000 0.881 17 D CB 0.942 41.708 40.800 -0.055 0.000 1.191 17 D HN 0.400 nan 8.370 nan 0.000 0.445 18 K N 2.890 123.248 120.400 -0.070 0.000 2.220 18 K HA 0.200 4.519 4.320 -0.002 0.000 0.283 18 K C -0.953 175.585 176.600 -0.103 0.000 1.098 18 K CA -0.487 55.747 56.287 -0.088 0.000 0.928 18 K CB 0.117 32.576 32.500 -0.068 0.000 1.214 18 K HN 0.127 nan 8.250 nan 0.000 0.442 19 V N 3.813 123.642 119.914 -0.142 0.000 2.583 19 V HA 0.183 4.302 4.120 -0.002 0.000 0.287 19 V C 0.068 176.059 176.094 -0.172 0.000 1.051 19 V CA -0.214 61.992 62.300 -0.156 0.000 1.010 19 V CB 1.547 33.251 31.823 -0.198 0.000 0.988 19 V HN 0.769 nan 8.190 nan 0.000 0.478 20 T N 6.417 120.888 114.554 -0.138 0.000 2.861 20 T HA 0.655 5.004 4.350 -0.002 0.000 0.287 20 T C -0.183 174.447 174.700 -0.116 0.000 1.003 20 T CA -0.587 61.434 62.100 -0.132 0.000 0.977 20 T CB 1.568 70.387 68.868 -0.081 0.000 0.996 20 T HN 0.671 nan 8.240 nan 0.000 0.448 21 M N 0.580 120.101 119.600 -0.133 0.000 2.840 21 M HA 0.859 5.338 4.480 -0.002 0.000 0.283 21 M C -0.862 175.476 176.300 0.063 0.000 1.136 21 M CA -0.792 54.474 55.300 -0.055 0.000 0.857 21 M CB 1.587 34.137 32.600 -0.084 0.000 1.644 21 M HN 0.399 nan 8.290 nan 0.000 0.520 22 T N 0.176 114.842 114.554 0.186 0.000 3.097 22 T HA 0.374 4.723 4.350 -0.002 0.000 0.332 22 T C -2.057 172.829 174.700 0.310 0.000 1.269 22 T CA -0.486 61.767 62.100 0.255 0.000 1.076 22 T CB 1.690 70.638 68.868 0.135 0.000 1.209 22 T HN 0.816 nan 8.240 nan 0.000 0.474 23 c N 3.331 122.133 118.600 0.336 0.000 2.346 23 c HA 0.813 5.382 4.570 -0.002 0.000 0.326 23 c C -0.125 174.068 174.090 0.172 0.000 1.224 23 c CA -0.145 56.305 56.329 0.201 0.000 1.408 23 c CB -0.339 42.200 42.510 0.050 0.000 2.089 23 c HN 0.905 nan 8.230 nan 0.000 0.456 24 S N 2.965 118.730 115.700 0.108 0.000 2.532 24 S HA 0.934 5.403 4.470 -0.002 0.000 0.301 24 S C -0.440 174.196 174.600 0.059 0.000 1.083 24 S CA -0.442 57.804 58.200 0.075 0.000 1.025 24 S CB 1.755 64.984 63.200 0.048 0.000 1.056 24 S HN 1.122 nan 8.310 nan 0.000 0.494 25 A N 0.993 123.843 122.820 0.051 0.000 2.498 25 A HA 0.683 5.002 4.320 -0.002 0.000 0.298 25 A C 1.028 178.625 177.584 0.023 0.000 1.075 25 A CA -0.246 51.814 52.037 0.037 0.000 0.714 25 A CB 1.073 20.100 19.000 0.044 0.000 1.299 25 A HN 0.922 nan 8.150 nan 0.000 0.407 26 S N 0.903 116.612 115.700 0.015 0.000 2.402 26 S HA -0.069 4.400 4.470 -0.002 0.000 0.233 26 S C 0.905 175.511 174.600 0.010 0.000 1.030 26 S CA 1.999 60.204 58.200 0.010 0.000 1.003 26 S CB -0.395 62.808 63.200 0.005 0.000 0.813 26 S HN 1.053 nan 8.310 nan 0.000 0.477 27 S N 0.251 115.960 115.700 0.015 0.000 2.841 27 S HA 0.614 5.083 4.470 -0.002 0.000 0.318 27 S C -0.534 174.082 174.600 0.026 0.000 1.127 27 S CA -0.520 57.691 58.200 0.018 0.000 0.883 27 S CB 1.263 64.475 63.200 0.021 0.000 1.271 27 S HN 0.379 nan 8.310 nan 0.000 0.567 28 S N 1.242 116.959 115.700 0.029 0.000 2.505 28 S HA 0.484 4.953 4.470 -0.002 0.000 0.276 28 S C -0.171 174.470 174.600 0.068 0.000 1.274 28 S CA -0.661 57.564 58.200 0.043 0.000 1.053 28 S CB -0.749 62.471 63.200 0.032 0.000 0.919 28 S HN 0.750 nan 8.310 nan 0.000 0.490 29 V N 2.866 122.847 119.914 0.112 0.000 3.096 29 V HA 1.011 5.130 4.120 -0.002 0.000 0.319 29 V C -0.127 176.070 176.094 0.171 0.000 1.103 29 V CA -0.604 61.763 62.300 0.111 0.000 1.016 29 V CB 1.414 33.279 31.823 0.070 0.000 1.090 29 V HN 1.045 nan 8.190 nan 0.000 0.449 30 S N -0.342 115.415 115.700 0.095 0.000 2.607 30 S HA 0.703 5.172 4.470 -0.002 0.000 0.273 30 S C -0.936 173.640 174.600 -0.040 0.000 1.148 30 S CA -0.669 57.564 58.200 0.055 0.000 0.833 30 S CB 0.840 64.070 63.200 0.050 0.000 1.130 30 S HN 1.468 nan 8.310 nan 0.000 0.470 31 Y N 0.132 120.361 120.300 -0.118 0.000 2.987 31 Y HA -0.178 4.370 4.550 -0.002 0.000 0.177 31 Y C 0.193 175.846 175.900 -0.412 0.000 1.560 31 Y CA 0.429 58.433 58.100 -0.159 0.000 0.893 31 Y CB -1.813 36.643 38.460 -0.006 0.000 1.372 31 Y HN 0.795 nan 8.280 nan 0.000 0.397 32 I N -1.600 118.640 120.570 -0.551 0.000 2.918 32 I HA 0.674 4.843 4.170 -0.002 0.000 0.316 32 I C 0.456 176.249 176.117 -0.540 0.000 1.001 32 I CA -1.106 59.771 61.300 -0.704 0.000 1.142 32 I CB 0.802 38.362 38.000 -0.734 0.000 1.356 32 I HN 0.137 nan 8.210 nan 0.000 0.524 33 H N 0.426 119.336 119.070 -0.268 0.000 2.812 33 H HA 0.556 5.111 4.556 -0.002 0.000 0.355 33 H C -1.673 173.402 175.328 -0.421 0.000 1.207 33 H CA -1.172 54.754 56.048 -0.204 0.000 1.217 33 H CB 1.276 30.965 29.762 -0.121 0.000 1.874 33 H HN 0.717 nan 8.280 nan 0.000 0.581 34 W N 0.773 122.022 121.300 -0.086 0.000 2.884 34 W HA 0.362 5.021 4.660 -0.002 0.000 0.336 34 W C -1.280 175.140 176.519 -0.165 0.000 1.038 34 W CA -0.567 56.776 57.345 -0.004 0.000 1.247 34 W CB 1.008 30.581 29.460 0.190 0.000 1.351 34 W HN 0.362 nan 8.180 nan 0.000 0.446 35 Y N 1.740 122.338 120.300 0.497 0.000 2.361 35 Y HA 0.361 4.910 4.550 -0.002 0.000 0.332 35 Y C 0.428 176.390 175.900 0.103 0.000 1.101 35 Y CA -0.990 57.278 58.100 0.280 0.000 1.137 35 Y CB 1.623 40.159 38.460 0.128 0.000 1.207 35 Y HN 0.226 nan 8.280 nan 0.000 0.463 36 Q N 3.416 123.216 119.800 0.000 0.000 2.400 36 Q HA 0.174 4.512 4.340 -0.002 0.000 0.255 36 Q C -1.190 174.617 176.000 -0.322 0.000 1.008 36 Q CA -0.636 54.818 55.803 -0.581 0.000 0.841 36 Q CB 1.137 29.029 28.738 -1.411 0.000 1.220 36 Q HN 0.783 nan 8.270 nan 0.000 0.474 37 Q N 4.560 124.255 119.800 -0.175 0.000 2.655 37 Q HA 0.201 4.540 4.340 -0.002 0.000 0.228 37 Q C -0.724 175.225 176.000 -0.086 0.000 1.186 37 Q CA -0.247 55.514 55.803 -0.071 0.000 1.004 37 Q CB 0.547 29.323 28.738 0.062 0.000 1.242 37 Q HN 0.406 nan 8.270 nan 0.000 0.558 38 K N 0.683 120.993 120.400 -0.149 0.000 2.455 38 K HA -0.013 4.306 4.320 -0.002 0.000 0.269 38 K C 0.032 176.604 176.600 -0.048 0.000 0.972 38 K CA 0.204 56.433 56.287 -0.097 0.000 0.938 38 K CB 0.607 33.042 32.500 -0.107 0.000 0.931 38 K HN 0.405 nan 8.250 nan 0.000 0.507 39 S N 0.748 116.427 115.700 -0.034 0.000 2.516 39 S HA 0.176 4.645 4.470 -0.002 0.000 0.282 39 S C 0.827 175.416 174.600 -0.018 0.000 1.286 39 S CA 0.610 58.799 58.200 -0.017 0.000 1.066 39 S CB -0.036 63.151 63.200 -0.021 0.000 0.884 39 S HN 0.800 nan 8.310 nan 0.000 0.491 40 G N 3.741 112.536 108.800 -0.008 0.000 2.321 40 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.287 40 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.287 40 G C 0.212 175.099 174.900 -0.022 0.000 1.018 40 G CA 0.718 45.811 45.100 -0.011 0.000 0.855 40 G HN 0.877 nan 8.290 nan 0.000 0.507 41 T N -0.698 113.839 114.554 -0.028 0.000 2.910 41 T HA 0.669 5.017 4.350 -0.002 0.000 0.287 41 T C 0.608 175.280 174.700 -0.047 0.000 1.050 41 T CA 0.239 62.318 62.100 -0.035 0.000 1.011 41 T CB 1.308 70.154 68.868 -0.036 0.000 1.195 41 T HN 0.236 nan 8.240 nan 0.000 0.540 42 S N 2.940 118.609 115.700 -0.052 0.000 2.601 42 S HA 0.481 4.950 4.470 -0.002 0.000 0.271 42 S C -2.182 172.372 174.600 -0.078 0.000 1.305 42 S CA -0.935 57.220 58.200 -0.076 0.000 1.022 42 S CB 0.792 63.951 63.200 -0.067 0.000 0.940 42 S HN 0.542 nan 8.310 nan 0.000 0.525 43 P HA 0.334 nan 4.420 nan 0.000 0.274 43 P C -1.074 176.228 177.300 0.004 0.000 1.260 43 P CA -0.468 62.575 63.100 -0.095 0.000 0.793 43 P CB 0.447 32.010 31.700 -0.229 0.000 1.048 44 K N -0.187 120.296 120.400 0.138 0.000 2.513 44 K HA 0.323 4.641 4.320 -0.002 0.000 0.251 44 K C -0.369 176.516 176.600 0.476 0.000 0.939 44 K CA -0.786 55.653 56.287 0.253 0.000 0.793 44 K CB 2.181 34.830 32.500 0.250 0.000 1.241 44 K HN 0.242 nan 8.250 nan 0.000 0.431 45 R N 2.031 122.813 120.500 0.470 0.000 2.485 45 R HA -0.146 4.193 4.340 -0.002 0.000 0.304 45 R C 0.050 176.512 176.300 0.270 0.000 0.934 45 R CA 0.922 57.226 56.100 0.340 0.000 1.102 45 R CB 0.265 30.672 30.300 0.177 0.000 0.906 45 R HN 0.718 nan 8.270 nan 0.000 0.407 46 W N 4.242 125.529 121.300 -0.021 0.000 3.772 46 W HA 0.216 4.875 4.660 -0.002 0.000 0.224 46 W C -0.610 175.931 176.519 0.037 0.000 1.009 46 W CA 0.154 57.471 57.345 -0.045 0.000 1.889 46 W CB 0.652 30.045 29.460 -0.111 0.000 0.909 46 W HN 0.347 nan 8.180 nan 0.000 0.794 47 I N 1.045 121.798 120.570 0.306 0.000 2.533 47 I HA 0.236 4.405 4.170 -0.002 0.000 0.290 47 I C -0.503 175.818 176.117 0.340 0.000 1.056 47 I CA -0.889 60.583 61.300 0.287 0.000 1.057 47 I CB 1.569 39.774 38.000 0.341 0.000 1.240 47 I HN -0.018 nan 8.210 nan 0.000 0.423 48 Y N 2.594 122.958 120.300 0.106 0.000 2.662 48 Y HA 0.716 5.265 4.550 -0.002 0.000 0.335 48 Y C -0.871 175.172 175.900 0.238 0.000 1.066 48 Y CA -1.547 56.585 58.100 0.053 0.000 1.116 48 Y CB 0.949 39.232 38.460 -0.296 0.000 1.308 48 Y HN 0.563 nan 8.280 nan 0.000 0.502 49 D N 1.120 121.777 120.400 0.428 0.000 4.656 49 D HA -0.183 4.456 4.640 -0.002 0.000 0.222 49 D C 0.935 177.416 176.300 0.301 0.000 1.016 49 D CA 1.390 55.617 54.000 0.379 0.000 1.224 49 D CB -0.390 40.437 40.800 0.046 0.000 0.816 49 D HN 0.934 nan 8.370 nan 0.000 0.434 50 T N 0.466 115.206 114.554 0.310 0.000 3.075 50 T HA -0.338 4.011 4.350 -0.002 0.000 0.247 50 T C 1.401 176.213 174.700 0.186 0.000 1.003 50 T CA 2.342 64.525 62.100 0.138 0.000 1.182 50 T CB -0.282 68.570 68.868 -0.025 0.000 0.800 50 T HN 0.647 nan 8.240 nan 0.000 0.510 51 S N -0.733 115.033 115.700 0.111 0.000 2.941 51 S HA 0.396 4.865 4.470 -0.002 0.000 0.251 51 S C -0.328 174.255 174.600 -0.029 0.000 1.029 51 S CA -0.889 57.358 58.200 0.078 0.000 1.062 51 S CB 0.398 63.650 63.200 0.087 0.000 0.977 51 S HN 0.330 nan 8.310 nan 0.000 0.552 52 K N 1.806 122.099 120.400 -0.179 0.000 2.307 52 K HA 0.476 4.794 4.320 -0.002 0.000 0.263 52 K C -0.923 175.528 176.600 -0.248 0.000 0.973 52 K CA -0.532 55.524 56.287 -0.385 0.000 0.846 52 K CB 1.791 33.688 32.500 -1.004 0.000 1.100 52 K HN 0.343 nan 8.250 nan 0.000 0.438 53 L N 3.145 124.318 121.223 -0.083 0.000 2.360 53 L HA 0.123 4.461 4.340 -0.002 0.000 0.276 53 L C 0.859 177.761 176.870 0.052 0.000 1.121 53 L CA -0.239 54.576 54.840 -0.041 0.000 0.845 53 L CB 0.493 42.510 42.059 -0.070 0.000 1.143 53 L HN 0.681 nan 8.230 nan 0.000 0.452 54 T N 1.092 115.660 114.554 0.023 0.000 2.560 54 T HA -0.081 4.268 4.350 -0.002 0.000 0.354 54 T C 0.519 175.135 174.700 -0.141 0.000 1.051 54 T CA -0.365 61.709 62.100 -0.044 0.000 1.032 54 T CB 0.352 69.124 68.868 -0.161 0.000 1.057 54 T HN 0.569 nan 8.240 nan 0.000 0.529 55 S N -0.052 115.561 115.700 -0.145 0.000 2.475 55 S HA 0.475 4.944 4.470 -0.002 0.000 0.281 55 S C 1.055 175.555 174.600 -0.166 0.000 1.198 55 S CA 0.190 58.315 58.200 -0.125 0.000 1.063 55 S CB -0.031 63.119 63.200 -0.082 0.000 0.972 55 S HN 1.224 nan 8.310 nan 0.000 0.486 56 G N 3.151 111.861 108.800 -0.149 0.000 2.323 56 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.292 56 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.292 56 G C -0.093 174.638 174.900 -0.281 0.000 1.040 56 G CA 0.172 45.181 45.100 -0.153 0.000 0.942 56 G HN 0.771 nan 8.290 nan 0.000 0.506 57 V N 2.845 122.500 119.914 -0.431 0.000 2.304 57 V HA 0.349 4.468 4.120 -0.002 0.000 0.269 57 V C -0.890 174.996 176.094 -0.347 0.000 1.036 57 V CA -1.443 60.403 62.300 -0.756 0.000 0.840 57 V CB 1.323 32.313 31.823 -1.388 0.000 1.036 57 V HN 0.370 nan 8.190 nan 0.000 0.466 58 P HA -0.042 nan 4.420 nan 0.000 0.269 58 P C 1.225 178.610 177.300 0.143 0.000 1.205 58 P CA 0.215 63.368 63.100 0.087 0.000 0.780 58 P CB 0.630 32.456 31.700 0.211 0.000 0.858 59 V N 1.124 121.096 119.914 0.098 0.000 2.490 59 V HA -0.273 3.846 4.120 -0.002 0.000 0.250 59 V C 2.645 178.808 176.094 0.114 0.000 1.061 59 V CA 2.029 64.379 62.300 0.084 0.000 1.064 59 V CB -1.760 30.092 31.823 0.047 0.000 0.670 59 V HN 0.635 nan 8.190 nan 0.000 0.461 60 R N 0.383 120.964 120.500 0.135 0.000 2.154 60 R HA -0.170 4.169 4.340 -0.002 0.000 0.248 60 R C 0.810 177.140 176.300 0.050 0.000 1.155 60 R CA 1.324 57.470 56.100 0.076 0.000 0.979 60 R CB -0.733 29.598 30.300 0.052 0.000 0.869 60 R HN 0.440 nan 8.270 nan 0.000 0.452 61 F N 1.584 121.581 119.950 0.078 0.000 2.410 61 F HA 0.229 4.755 4.527 -0.002 0.000 0.334 61 F C 0.790 176.609 175.800 0.032 0.000 1.134 61 F CA 0.528 58.584 58.000 0.093 0.000 1.227 61 F CB 1.412 40.535 39.000 0.204 0.000 1.194 61 F HN 0.278 nan 8.300 nan 0.000 0.571 62 S N 0.125 115.925 115.700 0.167 0.000 2.636 62 S HA 0.921 5.390 4.470 -0.002 0.000 0.268 62 S C -0.772 173.850 174.600 0.037 0.000 1.159 62 S CA -0.554 57.700 58.200 0.090 0.000 0.815 62 S CB 1.610 64.835 63.200 0.042 0.000 1.130 62 S HN 1.094 nan 8.310 nan 0.000 0.471 63 G N -0.420 108.410 108.800 0.050 0.000 2.646 63 G HA2 0.799 4.758 3.960 -0.002 0.000 0.291 63 G HA3 0.799 4.758 3.960 -0.002 0.000 0.291 63 G C -0.854 174.132 174.900 0.143 0.000 1.445 63 G CA -0.000 45.140 45.100 0.067 0.000 0.814 63 G HN 1.924 nan 8.290 nan 0.000 0.495 64 S N -1.443 114.385 115.700 0.214 0.000 2.680 64 S HA 0.975 5.444 4.470 -0.002 0.000 0.276 64 S C 0.235 175.035 174.600 0.334 0.000 1.189 64 S CA 0.350 58.689 58.200 0.232 0.000 0.909 64 S CB 1.132 64.408 63.200 0.126 0.000 1.227 64 S HN 2.825 nan 8.310 nan 0.000 0.501 65 G N -0.016 108.914 108.800 0.217 0.000 2.306 65 G HA2 0.491 4.450 3.960 -0.002 0.000 0.262 65 G HA3 0.491 4.450 3.960 -0.002 0.000 0.262 65 G C -0.623 174.218 174.900 -0.098 0.000 1.263 65 G CA 0.440 45.551 45.100 0.018 0.000 1.088 65 G HN 2.551 nan 8.290 nan 0.000 0.489 66 S N -2.033 113.251 115.700 -0.692 0.000 2.680 66 S HA 0.743 5.212 4.470 -0.002 0.000 0.284 66 S C 0.970 175.202 174.600 -0.614 0.000 1.055 66 S CA 0.692 58.615 58.200 -0.461 0.000 0.849 66 S CB 1.060 64.151 63.200 -0.181 0.000 1.068 66 S HN 3.091 nan 8.310 nan 0.000 0.453 67 G N 1.872 110.509 108.800 -0.271 0.000 3.377 67 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.304 67 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.304 67 G C 0.793 175.617 174.900 -0.127 0.000 1.366 67 G CA 1.525 46.529 45.100 -0.161 0.000 1.020 67 G HN 2.177 nan 8.290 nan 0.000 0.621 68 T N -1.693 112.751 114.554 -0.183 0.000 2.969 68 T HA 0.540 4.889 4.350 -0.002 0.000 0.258 68 T C 0.722 175.377 174.700 -0.074 0.000 0.962 68 T CA 1.292 63.350 62.100 -0.070 0.000 0.903 68 T CB 0.468 69.311 68.868 -0.041 0.000 1.177 68 T HN 1.865 nan 8.240 nan 0.000 0.511 69 S N 0.840 116.414 115.700 -0.211 0.000 2.561 69 S HA 0.778 5.247 4.470 -0.002 0.000 0.303 69 S C -1.508 172.923 174.600 -0.282 0.000 1.110 69 S CA -0.803 57.321 58.200 -0.127 0.000 1.034 69 S CB 1.177 64.339 63.200 -0.063 0.000 1.010 69 S HN 0.290 nan 8.310 nan 0.000 0.482 70 Y N 0.776 121.129 120.300 0.088 0.000 2.602 70 Y HA 0.782 5.331 4.550 -0.002 0.000 0.342 70 Y C 0.166 176.240 175.900 0.290 0.000 1.029 70 Y CA -0.888 57.309 58.100 0.162 0.000 1.080 70 Y CB 2.465 41.030 38.460 0.174 0.000 1.284 70 Y HN 0.899 nan 8.280 nan 0.000 0.485 71 S N 1.008 117.009 115.700 0.502 0.000 2.689 71 S HA 0.431 4.899 4.470 -0.002 0.000 0.274 71 S C -1.474 173.185 174.600 0.098 0.000 1.176 71 S CA -0.778 57.612 58.200 0.316 0.000 1.014 71 S CB 0.766 64.054 63.200 0.147 0.000 1.071 71 S HN 0.765 nan 8.310 nan 0.000 0.478 72 L N 2.879 123.915 121.223 -0.311 0.000 2.410 72 L HA 0.534 4.873 4.340 -0.002 0.000 0.273 72 L C -0.484 176.198 176.870 -0.314 0.000 1.152 72 L CA 0.602 55.069 54.840 -0.621 0.000 0.855 72 L CB 0.994 42.260 42.059 -1.322 0.000 1.129 72 L HN 0.863 nan 8.230 nan 0.000 0.463 73 T N 5.820 120.245 114.554 -0.215 0.000 2.841 73 T HA 0.495 4.844 4.350 -0.002 0.000 0.285 73 T C -0.483 174.066 174.700 -0.251 0.000 0.991 73 T CA -0.285 61.702 62.100 -0.189 0.000 0.966 73 T CB 0.882 69.683 68.868 -0.111 0.000 0.962 73 T HN 0.317 nan 8.240 nan 0.000 0.438 74 I N 3.956 124.318 120.570 -0.346 0.000 2.282 74 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 74 I C 0.524 176.468 176.117 -0.289 0.000 1.090 74 I CA -0.539 60.463 61.300 -0.497 0.000 1.231 74 I CB 0.150 37.778 38.000 -0.619 0.000 1.434 74 I HN 0.463 nan 8.210 nan 0.000 0.487 75 N N 4.668 123.243 118.700 -0.207 0.000 2.415 75 N HA 0.185 4.924 4.740 -0.002 0.000 0.250 75 N C -0.662 174.789 175.510 -0.099 0.000 1.127 75 N CA 0.268 53.245 53.050 -0.121 0.000 0.945 75 N CB 0.110 38.553 38.487 -0.073 0.000 1.196 75 N HN 0.584 nan 8.380 nan 0.000 0.499 76 T N 2.037 116.534 114.554 -0.095 0.000 1.377 76 T HA -0.247 4.102 4.350 -0.002 0.000 0.677 76 T C -0.031 174.608 174.700 -0.103 0.000 0.963 76 T CA 0.529 62.583 62.100 -0.077 0.000 3.590 76 T CB -1.020 67.821 68.868 -0.044 0.000 2.055 76 T HN 0.723 nan 8.240 nan 0.000 0.401 77 M N 3.281 122.812 119.600 -0.115 0.000 2.207 77 M HA 0.439 4.918 4.480 -0.002 0.000 0.311 77 M C 0.127 176.398 176.300 -0.050 0.000 1.127 77 M CA 0.501 55.733 55.300 -0.114 0.000 1.181 77 M CB 0.567 33.097 32.600 -0.116 0.000 1.409 77 M HN 0.484 nan 8.290 nan 0.000 0.461 78 E N 1.521 121.712 120.200 -0.015 0.000 2.392 78 E HA 0.403 4.751 4.350 -0.002 0.000 0.269 78 E C 0.062 176.666 176.600 0.007 0.000 0.924 78 E CA -0.174 56.230 56.400 0.007 0.000 0.784 78 E CB 1.621 31.344 29.700 0.038 0.000 1.292 78 E HN 0.834 nan 8.360 nan 0.000 0.447 79 A N 0.933 123.748 122.820 -0.008 0.000 2.131 79 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 79 A C 1.503 179.078 177.584 -0.015 0.000 1.158 79 A CA 1.864 53.882 52.037 -0.031 0.000 0.665 79 A CB -0.609 18.362 19.000 -0.048 0.000 0.795 79 A HN 0.613 nan 8.150 nan 0.000 0.460 80 E N -0.778 119.435 120.200 0.022 0.000 2.481 80 E HA -0.062 4.287 4.350 -0.002 0.000 0.195 80 E C -0.022 176.622 176.600 0.073 0.000 1.047 80 E CA 0.580 57.003 56.400 0.039 0.000 0.867 80 E CB -0.148 29.589 29.700 0.061 0.000 0.858 80 E HN 0.385 nan 8.360 nan 0.000 0.513 81 D N 1.652 122.115 120.400 0.104 0.000 2.340 81 D HA 0.107 4.746 4.640 -0.002 0.000 0.220 81 D C 0.235 176.634 176.300 0.164 0.000 1.039 81 D CA 0.235 54.354 54.000 0.198 0.000 0.866 81 D CB 0.237 41.173 40.800 0.226 0.000 0.913 81 D HN 0.260 nan 8.370 nan 0.000 0.523 82 A N 0.772 123.631 122.820 0.064 0.000 2.553 82 A HA 0.439 4.758 4.320 -0.002 0.000 0.258 82 A C 0.528 178.158 177.584 0.078 0.000 1.069 82 A CA 0.625 52.685 52.037 0.039 0.000 0.767 82 A CB -0.124 18.859 19.000 -0.027 0.000 0.997 82 A HN 0.223 nan 8.150 nan 0.000 0.512 83 A N 2.298 125.219 122.820 0.168 0.000 2.438 83 A HA 0.760 5.079 4.320 -0.002 0.000 0.301 83 A C -0.347 177.381 177.584 0.240 0.000 1.101 83 A CA -0.308 51.820 52.037 0.152 0.000 0.621 83 A CB 0.360 19.355 19.000 -0.008 0.000 1.350 83 A HN 0.914 nan 8.150 nan 0.000 0.496 84 T N 1.567 116.235 114.554 0.190 0.000 2.821 84 T HA 0.557 4.906 4.350 -0.002 0.000 0.307 84 T C -1.524 173.340 174.700 0.272 0.000 1.034 84 T CA 0.196 62.404 62.100 0.180 0.000 0.953 84 T CB -0.223 68.694 68.868 0.082 0.000 0.968 84 T HN 0.329 nan 8.240 nan 0.000 0.462 85 Y N 2.563 122.869 120.300 0.009 0.000 2.327 85 Y HA 0.422 4.971 4.550 -0.002 0.000 0.336 85 Y C -0.089 175.956 175.900 0.243 0.000 1.035 85 Y CA -1.658 56.545 58.100 0.173 0.000 1.165 85 Y CB 0.287 38.837 38.460 0.150 0.000 1.181 85 Y HN 0.513 nan 8.280 nan 0.000 0.494 86 Y N 1.868 122.413 120.300 0.408 0.000 2.342 86 Y HA 0.429 4.978 4.550 -0.002 0.000 0.334 86 Y C 0.645 176.780 175.900 0.391 0.000 1.067 86 Y CA -1.870 56.453 58.100 0.372 0.000 1.128 86 Y CB 0.638 39.228 38.460 0.216 0.000 1.200 86 Y HN 0.724 nan 8.280 nan 0.000 0.464 87 c N 2.801 121.489 118.600 0.146 0.000 2.520 87 c HA 0.757 5.326 4.570 -0.002 0.000 0.376 87 c C -0.275 173.788 174.090 -0.044 0.000 1.268 87 c CA -0.481 55.477 56.329 -0.618 0.000 2.414 87 c CB 0.989 42.793 42.510 -1.176 0.000 2.521 87 c HN 0.899 nan 8.230 nan 0.000 0.618 88 Q N 1.563 121.262 119.800 -0.169 0.000 2.438 88 Q HA 0.424 4.763 4.340 -0.002 0.000 0.272 88 Q C -1.788 174.069 176.000 -0.237 0.000 0.994 88 Q CA -0.060 55.716 55.803 -0.044 0.000 0.887 88 Q CB 2.206 31.118 28.738 0.289 0.000 1.432 88 Q HN 1.022 nan 8.270 nan 0.000 0.392 89 Q N 1.668 121.322 119.800 -0.243 0.000 2.301 89 Q HA 0.566 4.905 4.340 -0.002 0.000 0.267 89 Q C -0.890 175.046 176.000 -0.105 0.000 1.035 89 Q CA -0.495 55.186 55.803 -0.204 0.000 0.856 89 Q CB 1.606 30.255 28.738 -0.149 0.000 1.337 89 Q HN 0.694 nan 8.270 nan 0.000 0.450 90 W N 2.225 123.446 121.300 -0.132 0.000 1.641 90 W HA 0.336 4.995 4.660 -0.002 0.000 0.294 90 W C 0.541 177.058 176.519 -0.002 0.000 0.886 90 W CA -0.714 56.607 57.345 -0.039 0.000 2.194 90 W CB 0.790 30.264 29.460 0.023 0.000 1.139 90 W HN 0.870 nan 8.180 nan 0.000 0.502 91 S N 0.097 115.917 115.700 0.200 0.000 2.382 91 S HA -0.051 4.418 4.470 -0.002 0.000 0.228 91 S C 1.030 175.737 174.600 0.179 0.000 1.027 91 S CA 1.934 60.225 58.200 0.151 0.000 0.991 91 S CB 0.359 63.608 63.200 0.082 0.000 0.823 91 S HN 0.137 nan 8.310 nan 0.000 0.469 92 S N -1.631 114.186 115.700 0.195 0.000 2.971 92 S HA 0.622 5.091 4.470 -0.002 0.000 0.320 92 S C -1.148 173.629 174.600 0.295 0.000 1.111 92 S CA -0.757 57.563 58.200 0.200 0.000 0.870 92 S CB 1.328 64.592 63.200 0.106 0.000 1.331 92 S HN 0.557 nan 8.310 nan 0.000 0.635 93 H N 0.645 119.770 119.070 0.090 0.000 3.038 93 H HA 0.501 5.056 4.556 -0.002 0.000 0.362 93 H C -2.872 172.451 175.328 -0.009 0.000 1.167 93 H CA -1.139 54.955 56.048 0.077 0.000 1.197 93 H CB 1.031 30.937 29.762 0.240 0.000 1.840 93 H HN 0.373 nan 8.280 nan 0.000 0.540 94 P HA -0.004 nan 4.420 nan 0.000 0.266 94 P C -0.550 176.340 177.300 -0.683 0.000 1.193 94 P CA -0.241 62.301 63.100 -0.930 0.000 0.770 94 P CB 0.605 31.926 31.700 -0.632 0.000 0.836 95 Q N 1.523 120.641 119.800 -1.135 0.000 2.479 95 Q HA 0.216 4.555 4.340 -0.002 0.000 0.267 95 Q C -0.415 175.114 176.000 -0.784 0.000 1.071 95 Q CA 0.301 55.465 55.803 -1.064 0.000 0.935 95 Q CB -0.387 27.288 28.738 -1.771 0.000 1.295 95 Q HN 0.619 nan 8.270 nan 0.000 0.476 96 T N -1.324 112.846 114.554 -0.641 0.000 2.885 96 T HA 0.675 5.023 4.350 -0.002 0.000 0.322 96 T C -0.676 173.745 174.700 -0.465 0.000 1.387 96 T CA -0.844 60.934 62.100 -0.538 0.000 1.041 96 T CB 0.418 69.127 68.868 -0.265 0.000 1.287 96 T HN 0.422 nan 8.240 nan 0.000 0.491 97 F N 0.493 120.410 119.950 -0.055 0.000 2.497 97 F HA 0.740 5.266 4.527 -0.002 0.000 0.331 97 F C 1.594 177.428 175.800 0.057 0.000 1.060 97 F CA -0.798 57.219 58.000 0.027 0.000 0.989 97 F CB 0.532 39.595 39.000 0.106 0.000 1.245 97 F HN 1.005 nan 8.300 nan 0.000 0.486 98 G N 0.089 109.059 108.800 0.282 0.000 2.378 98 G HA2 0.277 4.235 3.960 -0.002 0.000 0.334 98 G HA3 0.277 4.235 3.960 -0.002 0.000 0.334 98 G C 0.927 175.952 174.900 0.208 0.000 1.339 98 G CA 0.076 45.291 45.100 0.192 0.000 1.158 98 G HN 0.972 nan 8.290 nan 0.000 0.636 99 G N -2.442 106.404 108.800 0.077 0.000 2.727 99 G HA2 0.577 4.536 3.960 -0.002 0.000 0.207 99 G HA3 0.577 4.536 3.960 -0.002 0.000 0.207 99 G C 0.537 175.344 174.900 -0.154 0.000 1.060 99 G CA 0.855 45.972 45.100 0.028 0.000 0.814 99 G HN 1.952 nan 8.290 nan 0.000 0.576 100 G N -1.472 107.178 108.800 -0.251 0.000 2.307 100 G HA2 0.342 4.301 3.960 -0.002 0.000 0.348 100 G HA3 0.342 4.301 3.960 -0.002 0.000 0.348 100 G C -0.969 173.852 174.900 -0.132 0.000 1.603 100 G CA -0.182 44.690 45.100 -0.380 0.000 0.961 100 G HN 0.351 nan 8.290 nan 0.000 0.686 101 T N 1.966 116.471 114.554 -0.082 0.000 3.504 101 T HA 0.213 4.562 4.350 -0.002 0.000 0.286 101 T C 0.375 175.054 174.700 -0.036 0.000 1.530 101 T CA -0.504 61.579 62.100 -0.028 0.000 1.652 101 T CB 0.228 69.101 68.868 0.008 0.000 0.895 101 T HN 0.486 nan 8.240 nan 0.000 0.674 102 K N 3.131 123.513 120.400 -0.031 0.000 2.160 102 K HA 0.072 4.391 4.320 -0.002 0.000 0.263 102 K C 0.009 176.607 176.600 -0.003 0.000 1.120 102 K CA -0.217 56.071 56.287 0.002 0.000 1.115 102 K CB -0.386 32.116 32.500 0.004 0.000 0.971 102 K HN 0.478 nan 8.250 nan 0.000 0.400 103 L N 3.859 125.071 121.223 -0.018 0.000 2.367 103 L HA 0.137 4.475 4.340 -0.002 0.000 0.275 103 L C -0.264 176.601 176.870 -0.008 0.000 1.129 103 L CA 0.438 55.245 54.840 -0.055 0.000 0.839 103 L CB 0.556 42.519 42.059 -0.159 0.000 1.133 103 L HN 0.484 nan 8.230 nan 0.000 0.453 104 E N 5.201 125.401 120.200 -0.000 0.000 2.222 104 E HA 0.415 4.764 4.350 -0.002 0.000 0.267 104 E C -0.953 175.654 176.600 0.012 0.000 0.884 104 E CA -0.951 55.468 56.400 0.031 0.000 0.764 104 E CB 1.819 31.571 29.700 0.086 0.000 1.169 104 E HN 0.461 nan 8.360 nan 0.000 0.413 105 I N 2.862 123.420 120.570 -0.020 0.000 2.612 105 I HA 0.299 4.467 4.170 -0.002 0.000 0.295 105 I C 0.022 176.096 176.117 -0.071 0.000 1.011 105 I CA -0.516 60.745 61.300 -0.065 0.000 1.326 105 I CB 0.223 38.152 38.000 -0.119 0.000 1.427 105 I HN 0.430 nan 8.210 nan 0.000 0.537 106 L N 5.539 126.734 121.223 -0.047 0.000 2.349 106 L HA 0.579 4.918 4.340 -0.002 0.000 0.278 106 L C -0.114 176.729 176.870 -0.045 0.000 0.996 106 L CA -0.717 54.146 54.840 0.038 0.000 0.825 106 L CB 1.447 43.589 42.059 0.140 0.000 1.243 106 L HN 0.694 nan 8.230 nan 0.000 0.412 107 R N 2.172 122.595 120.500 -0.129 0.000 2.930 107 R HA 0.913 5.252 4.340 -0.002 0.000 0.257 107 R C -0.184 176.238 176.300 0.205 0.000 1.107 107 R CA -0.814 55.254 56.100 -0.053 0.000 0.999 107 R CB 1.011 31.170 30.300 -0.235 0.000 1.209 107 R HN 0.487 nan 8.270 nan 0.000 0.486 108 A N 0.625 123.534 122.820 0.149 0.000 2.325 108 A HA 0.047 4.365 4.320 -0.002 0.000 0.283 108 A C -0.243 177.518 177.584 0.296 0.000 1.211 108 A CA 0.318 52.465 52.037 0.182 0.000 0.850 108 A CB -0.240 18.828 19.000 0.113 0.000 1.122 108 A HN 0.741 nan 8.150 nan 0.000 0.515 109 D N -1.376 119.153 120.400 0.215 0.000 2.411 109 D HA 0.616 5.255 4.640 -0.002 0.000 0.251 109 D C -0.192 176.264 176.300 0.260 0.000 1.201 109 D CA 1.295 55.438 54.000 0.237 0.000 0.996 109 D CB 1.288 42.170 40.800 0.136 0.000 1.101 109 D HN 0.958 nan 8.370 nan 0.000 0.504 110 A N -0.134 122.870 122.820 0.306 0.000 2.483 110 A HA 0.562 4.880 4.320 -0.002 0.000 0.315 110 A C -1.062 176.713 177.584 0.319 0.000 1.027 110 A CA -0.437 51.763 52.037 0.272 0.000 0.996 110 A CB 0.266 19.418 19.000 0.254 0.000 1.288 110 A HN 0.502 nan 8.150 nan 0.000 0.371 111 A N 3.813 126.772 122.820 0.232 0.000 2.304 111 A HA 0.892 5.211 4.320 -0.002 0.000 0.301 111 A C -2.245 175.414 177.584 0.125 0.000 1.132 111 A CA -1.608 50.540 52.037 0.185 0.000 0.819 111 A CB -0.239 18.859 19.000 0.163 0.000 1.094 111 A HN 0.560 nan 8.150 nan 0.000 0.492 112 P HA 0.074 nan 4.420 nan 0.000 0.272 112 P C -0.239 177.119 177.300 0.097 0.000 1.225 112 P CA 0.505 63.658 63.100 0.089 0.000 0.800 112 P CB 0.321 31.977 31.700 -0.072 0.000 0.894 113 T N 0.583 115.208 114.554 0.118 0.000 2.930 113 T HA 0.355 4.704 4.350 -0.002 0.000 0.313 113 T C -0.564 174.197 174.700 0.101 0.000 1.019 113 T CA -0.434 61.720 62.100 0.090 0.000 1.004 113 T CB 0.399 69.317 68.868 0.085 0.000 0.987 113 T HN -0.010 nan 8.240 nan 0.000 0.456 114 V N 3.193 123.144 119.914 0.062 0.000 2.644 114 V HA 0.757 4.876 4.120 -0.002 0.000 0.295 114 V C 0.197 176.334 176.094 0.071 0.000 1.053 114 V CA -0.560 61.772 62.300 0.053 0.000 0.987 114 V CB 1.616 33.429 31.823 -0.017 0.000 1.006 114 V HN 0.945 nan 8.190 nan 0.000 0.472 115 S N 3.567 119.335 115.700 0.114 0.000 2.541 115 S HA 0.774 5.242 4.470 -0.002 0.000 0.271 115 S C -0.958 173.630 174.600 -0.018 0.000 1.133 115 S CA -0.462 57.774 58.200 0.060 0.000 0.876 115 S CB 2.120 65.515 63.200 0.325 0.000 1.105 115 S HN 0.627 nan 8.310 nan 0.000 0.470 116 I N 1.554 121.927 120.570 -0.328 0.000 2.647 116 I HA 0.758 4.927 4.170 -0.002 0.000 0.295 116 I C -2.134 173.583 176.117 -0.665 0.000 1.078 116 I CA -0.791 60.366 61.300 -0.238 0.000 1.048 116 I CB 1.222 39.178 38.000 -0.072 0.000 1.239 116 I HN 0.608 nan 8.210 nan 0.000 0.421 117 F N 7.007 126.830 119.950 -0.210 0.000 2.539 117 F HA 0.580 5.105 4.527 -0.002 0.000 0.318 117 F C -2.349 173.203 175.800 -0.413 0.000 1.135 117 F CA -1.975 55.847 58.000 -0.296 0.000 0.915 117 F CB 1.652 40.535 39.000 -0.196 0.000 1.176 117 F HN 0.247 nan 8.300 nan 0.000 0.440 118 P HA 0.192 nan 4.420 nan 0.000 0.276 118 P C -2.570 174.596 177.300 -0.223 0.000 1.230 118 P CA -1.375 61.465 63.100 -0.434 0.000 0.776 118 P CB 0.136 31.595 31.700 -0.402 0.000 0.888 119 P HA -0.064 nan 4.420 nan 0.000 0.253 119 P C 0.228 177.398 177.300 -0.216 0.000 1.170 119 P CA 0.502 63.378 63.100 -0.373 0.000 0.806 119 P CB -0.347 30.913 31.700 -0.734 0.000 0.775 120 S N 2.849 118.474 115.700 -0.125 0.000 2.575 120 S HA -0.028 4.441 4.470 -0.002 0.000 0.295 120 S C 1.645 176.216 174.600 -0.048 0.000 1.267 120 S CA 0.296 58.461 58.200 -0.059 0.000 1.074 120 S CB 0.082 63.256 63.200 -0.044 0.000 0.829 120 S HN 0.457 nan 8.310 nan 0.000 0.497 121 S N 3.444 119.138 115.700 -0.011 0.000 2.400 121 S HA -0.259 4.210 4.470 -0.002 0.000 0.234 121 S C 1.191 175.791 174.600 -0.001 0.000 1.049 121 S CA 1.740 59.947 58.200 0.011 0.000 1.039 121 S CB -0.826 62.395 63.200 0.033 0.000 0.856 121 S HN 0.904 nan 8.310 nan 0.000 0.465 122 E N 1.119 121.313 120.200 -0.010 0.000 2.358 122 E HA 0.024 4.372 4.350 -0.002 0.000 0.195 122 E C 2.001 178.587 176.600 -0.023 0.000 1.010 122 E CA 0.646 57.039 56.400 -0.011 0.000 0.856 122 E CB -0.337 29.357 29.700 -0.009 0.000 0.795 122 E HN 0.747 nan 8.360 nan 0.000 0.504 123 Q N 0.325 120.099 119.800 -0.042 0.000 2.369 123 Q HA -0.049 4.289 4.340 -0.002 0.000 0.206 123 Q C 1.491 177.459 176.000 -0.053 0.000 0.963 123 Q CA 0.657 56.425 55.803 -0.058 0.000 0.894 123 Q CB 0.146 28.829 28.738 -0.090 0.000 0.965 123 Q HN 0.364 nan 8.270 nan 0.000 0.475 124 L N -0.819 120.381 121.223 -0.039 0.000 2.307 124 L HA 0.009 4.347 4.340 -0.002 0.000 0.211 124 L C 2.017 178.894 176.870 0.012 0.000 1.099 124 L CA 0.837 55.672 54.840 -0.008 0.000 0.816 124 L CB -0.109 41.965 42.059 0.026 0.000 0.952 124 L HN 0.060 nan 8.230 nan 0.000 0.455 125 T N -1.090 113.468 114.554 0.007 0.000 3.051 125 T HA -0.086 4.262 4.350 -0.002 0.000 0.269 125 T C 1.957 176.660 174.700 0.005 0.000 1.127 125 T CA 1.290 63.397 62.100 0.010 0.000 1.107 125 T CB -0.135 68.738 68.868 0.008 0.000 0.898 125 T HN 0.494 nan 8.240 nan 0.000 0.517 126 S N 0.308 116.007 115.700 -0.003 0.000 2.483 126 S HA 0.449 4.918 4.470 -0.002 0.000 0.221 126 S C 1.706 176.305 174.600 -0.002 0.000 1.030 126 S CA 0.284 58.481 58.200 -0.005 0.000 0.925 126 S CB 0.096 63.288 63.200 -0.013 0.000 0.795 126 S HN 0.692 nan 8.310 nan 0.000 0.511 127 G N 0.438 109.237 108.800 -0.001 0.000 2.173 127 G HA2 0.170 4.129 3.960 -0.002 0.000 0.174 127 G HA3 0.170 4.129 3.960 -0.002 0.000 0.174 127 G C 0.116 175.015 174.900 -0.001 0.000 1.025 127 G CA -0.398 44.707 45.100 0.009 0.000 0.706 127 G HN 1.004 nan 8.290 nan 0.000 0.499 128 G N -1.115 107.670 108.800 -0.025 0.000 2.568 128 G HA2 0.990 4.949 3.960 -0.002 0.000 0.313 128 G HA3 0.990 4.949 3.960 -0.002 0.000 0.313 128 G C -0.377 174.467 174.900 -0.093 0.000 1.227 128 G CA -0.069 45.002 45.100 -0.048 0.000 0.979 128 G HN 1.633 nan 8.290 nan 0.000 0.486 129 A N -0.055 122.689 122.820 -0.126 0.000 2.359 129 A HA 0.765 5.084 4.320 -0.002 0.000 0.303 129 A C -0.477 176.960 177.584 -0.246 0.000 1.066 129 A CA -0.525 51.367 52.037 -0.241 0.000 0.730 129 A CB 1.692 20.579 19.000 -0.189 0.000 1.211 129 A HN 0.767 nan 8.150 nan 0.000 0.439 130 S N 1.245 116.769 115.700 -0.294 0.000 2.774 130 S HA 0.463 4.932 4.470 -0.002 0.000 0.297 130 S C -0.679 173.767 174.600 -0.257 0.000 1.143 130 S CA -0.375 57.675 58.200 -0.249 0.000 1.090 130 S CB 1.218 64.310 63.200 -0.180 0.000 1.019 130 S HN 0.641 nan 8.310 nan 0.000 0.482 131 V N 4.363 124.109 119.914 -0.279 0.000 2.364 131 V HA 0.460 4.579 4.120 -0.002 0.000 0.272 131 V C -0.141 175.947 176.094 -0.009 0.000 1.036 131 V CA -0.537 61.666 62.300 -0.162 0.000 0.880 131 V CB 1.272 32.978 31.823 -0.195 0.000 0.991 131 V HN 0.598 nan 8.190 nan 0.000 0.460 132 V N 4.363 124.336 119.914 0.098 0.000 2.448 132 V HA 0.416 4.534 4.120 -0.002 0.000 0.295 132 V C -0.306 175.806 176.094 0.029 0.000 1.025 132 V CA -0.402 61.896 62.300 -0.003 0.000 0.859 132 V CB 1.805 33.489 31.823 -0.231 0.000 0.988 132 V HN 0.962 nan 8.190 nan 0.000 0.431 133 c N 6.594 125.142 118.600 -0.086 0.000 2.407 133 c HA 0.637 5.205 4.570 -0.002 0.000 0.328 133 c C -0.553 173.415 174.090 -0.204 0.000 1.137 133 c CA -0.835 55.428 56.329 -0.110 0.000 1.390 133 c CB -0.394 42.050 42.510 -0.110 0.000 1.989 133 c HN 0.677 nan 8.230 nan 0.000 0.432 134 F N 5.456 125.495 119.950 0.148 0.000 2.410 134 F HA 0.572 5.098 4.527 -0.002 0.000 0.348 134 F C 0.420 176.259 175.800 0.065 0.000 1.106 134 F CA -0.787 57.267 58.000 0.089 0.000 1.163 134 F CB 0.742 39.808 39.000 0.111 0.000 1.129 134 F HN 0.279 nan 8.300 nan 0.000 0.516 135 L N 4.162 125.552 121.223 0.277 0.000 2.417 135 L HA 0.398 4.737 4.340 -0.002 0.000 0.259 135 L C -0.957 176.121 176.870 0.346 0.000 1.023 135 L CA -0.441 54.542 54.840 0.239 0.000 0.901 135 L CB 0.540 42.671 42.059 0.120 0.000 1.227 135 L HN 0.585 nan 8.230 nan 0.000 0.454 136 N N 3.454 122.297 118.700 0.238 0.000 2.426 136 N HA 0.320 5.059 4.740 -0.002 0.000 0.275 136 N C -0.479 175.098 175.510 0.112 0.000 1.019 136 N CA -0.691 52.437 53.050 0.130 0.000 0.941 136 N CB 0.695 39.217 38.487 0.058 0.000 1.123 136 N HN 0.444 nan 8.380 nan 0.000 0.486 137 N N 1.550 120.238 118.700 -0.020 0.000 2.688 137 N HA -0.174 4.565 4.740 -0.002 0.000 0.261 137 N C -1.525 174.029 175.510 0.074 0.000 1.116 137 N CA 0.589 53.620 53.050 -0.032 0.000 0.689 137 N CB -1.178 37.313 38.487 0.007 0.000 0.882 137 N HN 0.438 nan 8.380 nan 0.000 0.554 138 F N -0.606 119.412 119.950 0.113 0.000 2.532 138 F HA 0.783 5.309 4.527 -0.002 0.000 0.321 138 F C -0.657 175.316 175.800 0.289 0.000 1.089 138 F CA -1.339 56.703 58.000 0.069 0.000 0.926 138 F CB 1.231 40.096 39.000 -0.225 0.000 1.168 138 F HN 0.099 nan 8.300 nan 0.000 0.459 139 Y N 3.380 123.932 120.300 0.420 0.000 2.504 139 Y HA 0.613 5.162 4.550 -0.002 0.000 0.344 139 Y C -2.873 173.298 175.900 0.451 0.000 1.023 139 Y CA -2.437 55.925 58.100 0.437 0.000 1.020 139 Y CB 2.739 41.379 38.460 0.299 0.000 1.282 139 Y HN 0.461 nan 8.280 nan 0.000 0.454 140 P HA 0.021 nan 4.420 nan 0.000 0.278 140 P C -0.534 176.869 177.300 0.172 0.000 1.270 140 P CA 0.431 63.187 63.100 -0.573 0.000 0.800 140 P CB 0.566 31.965 31.700 -0.502 0.000 1.142 141 K N -0.910 119.480 120.400 -0.017 0.000 2.367 141 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 141 K C -0.371 176.379 176.600 0.251 0.000 1.027 141 K CA 0.343 56.649 56.287 0.032 0.000 1.075 141 K CB -0.059 31.948 32.500 -0.822 0.000 0.845 141 K HN 0.175 nan 8.250 nan 0.000 0.529 142 D N 1.818 122.300 120.400 0.138 0.000 2.343 142 D HA 0.182 4.821 4.640 -0.002 0.000 0.255 142 D C -0.430 175.969 176.300 0.165 0.000 1.187 142 D CA 0.244 54.308 54.000 0.107 0.000 0.875 142 D CB 1.316 42.119 40.800 0.004 0.000 1.136 142 D HN 0.221 nan 8.370 nan 0.000 0.469 143 I N 2.056 122.712 120.570 0.143 0.000 2.692 143 I HA 0.096 4.265 4.170 -0.002 0.000 0.293 143 I C -1.021 175.133 176.117 0.061 0.000 1.200 143 I CA -0.752 60.546 61.300 -0.004 0.000 1.036 143 I CB 2.114 39.856 38.000 -0.430 0.000 1.258 143 I HN 0.143 nan 8.210 nan 0.000 0.421 144 N N 6.465 125.166 118.700 0.001 0.000 2.417 144 N HA 0.368 5.107 4.740 -0.002 0.000 0.274 144 N C -1.183 174.305 175.510 -0.037 0.000 0.987 144 N CA -0.414 52.647 53.050 0.018 0.000 0.912 144 N CB 3.126 41.619 38.487 0.010 0.000 1.177 144 N HN 0.143 nan 8.380 nan 0.000 0.490 145 V N 2.442 122.340 119.914 -0.027 0.000 2.448 145 V HA 0.338 4.457 4.120 -0.002 0.000 0.295 145 V C -0.502 175.532 176.094 -0.099 0.000 1.025 145 V CA -0.449 61.783 62.300 -0.114 0.000 0.859 145 V CB 1.513 33.242 31.823 -0.156 0.000 0.988 145 V HN 0.522 nan 8.190 nan 0.000 0.431 146 K N 5.458 125.753 120.400 -0.175 0.000 2.324 146 K HA 0.410 4.729 4.320 -0.002 0.000 0.253 146 K C -1.793 174.703 176.600 -0.174 0.000 0.932 146 K CA -0.495 55.740 56.287 -0.086 0.000 0.799 146 K CB 1.735 34.220 32.500 -0.025 0.000 1.154 146 K HN 0.697 nan 8.250 nan 0.000 0.425 147 W N 3.113 124.424 121.300 0.017 0.000 2.433 147 W HA 0.410 5.069 4.660 -0.002 0.000 0.315 147 W C 0.091 176.621 176.519 0.020 0.000 1.087 147 W CA -0.595 56.768 57.345 0.030 0.000 1.205 147 W CB 1.265 30.749 29.460 0.040 0.000 1.288 147 W HN 0.209 nan 8.180 nan 0.000 0.504 148 K N 4.095 124.644 120.400 0.249 0.000 2.413 148 K HA 0.492 4.811 4.320 -0.002 0.000 0.257 148 K C -0.885 175.777 176.600 0.103 0.000 0.946 148 K CA -0.750 55.612 56.287 0.126 0.000 0.823 148 K CB 1.688 34.217 32.500 0.050 0.000 1.109 148 K HN 0.366 nan 8.250 nan 0.000 0.427 149 I N 3.822 124.399 120.570 0.011 0.000 2.307 149 I HA 0.081 4.250 4.170 -0.002 0.000 0.287 149 I C -0.573 175.448 176.117 -0.160 0.000 1.054 149 I CA -0.390 60.820 61.300 -0.150 0.000 1.218 149 I CB 0.689 38.538 38.000 -0.251 0.000 1.398 149 I HN 0.633 nan 8.210 nan 0.000 0.475 150 D N 5.419 125.712 120.400 -0.178 0.000 2.956 150 D HA -0.172 4.467 4.640 -0.002 0.000 0.240 150 D C 1.193 177.456 176.300 -0.061 0.000 1.141 150 D CA 1.074 55.007 54.000 -0.112 0.000 0.820 150 D CB -0.958 39.803 40.800 -0.065 0.000 0.988 150 D HN 1.094 nan 8.370 nan 0.000 0.417 151 G N -0.048 108.721 108.800 -0.051 0.000 2.230 151 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.270 151 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.270 151 G C 0.458 175.349 174.900 -0.014 0.000 0.987 151 G CA 1.018 46.102 45.100 -0.027 0.000 0.664 151 G HN 0.732 nan 8.290 nan 0.000 0.539 152 S N 0.129 115.817 115.700 -0.019 0.000 2.437 152 S HA 0.458 4.927 4.470 -0.002 0.000 0.305 152 S C 0.189 174.791 174.600 0.004 0.000 1.109 152 S CA -0.510 57.683 58.200 -0.011 0.000 1.099 152 S CB 1.201 64.388 63.200 -0.022 0.000 1.004 152 S HN 0.434 nan 8.310 nan 0.000 0.475 153 E N 2.593 122.805 120.200 0.019 0.000 2.452 153 E HA 0.061 4.409 4.350 -0.002 0.000 0.261 153 E C -0.220 176.407 176.600 0.044 0.000 0.987 153 E CA 0.126 56.552 56.400 0.044 0.000 0.926 153 E CB 0.473 30.197 29.700 0.041 0.000 0.934 153 E HN 0.325 nan 8.360 nan 0.000 0.452 154 R N 2.550 123.101 120.500 0.085 0.000 2.750 154 R HA 0.191 4.529 4.340 -0.002 0.000 0.281 154 R C 0.017 176.370 176.300 0.089 0.000 0.972 154 R CA -0.185 55.953 56.100 0.063 0.000 0.912 154 R CB 1.346 31.669 30.300 0.040 0.000 1.187 154 R HN 0.633 nan 8.270 nan 0.000 0.464 155 Q N 0.877 120.704 119.800 0.045 0.000 2.313 155 Q HA 0.277 4.616 4.340 -0.002 0.000 0.263 155 Q C -0.674 175.334 176.000 0.013 0.000 0.820 155 Q CA 0.039 55.872 55.803 0.050 0.000 0.974 155 Q CB 0.875 29.641 28.738 0.048 0.000 1.156 155 Q HN 0.620 nan 8.270 nan 0.000 0.517 156 N N -0.396 118.297 118.700 -0.012 0.000 2.419 156 N HA 0.470 5.209 4.740 -0.002 0.000 0.277 156 N C -0.201 175.276 175.510 -0.055 0.000 1.006 156 N CA 0.256 53.293 53.050 -0.022 0.000 0.923 156 N CB 1.744 40.225 38.487 -0.010 0.000 1.140 156 N HN 0.188 nan 8.380 nan 0.000 0.488 157 G N 0.371 109.136 108.800 -0.058 0.000 2.207 157 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 157 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 157 G C -0.730 174.083 174.900 -0.145 0.000 1.053 157 G CA -0.463 44.583 45.100 -0.091 0.000 0.764 157 G HN 0.469 nan 8.290 nan 0.000 0.495 158 V N 0.930 120.785 119.914 -0.099 0.000 2.525 158 V HA 0.758 4.877 4.120 -0.002 0.000 0.299 158 V C 0.251 176.343 176.094 -0.005 0.000 1.034 158 V CA -0.688 61.554 62.300 -0.096 0.000 0.863 158 V CB 1.881 33.675 31.823 -0.049 0.000 0.999 158 V HN 0.360 nan 8.190 nan 0.000 0.423 159 L N 4.549 125.775 121.223 0.005 0.000 2.388 159 L HA 0.714 5.053 4.340 -0.002 0.000 0.264 159 L C -0.989 175.921 176.870 0.067 0.000 0.998 159 L CA -0.684 54.186 54.840 0.050 0.000 0.817 159 L CB 2.847 44.924 42.059 0.030 0.000 1.338 159 L HN 0.544 nan 8.230 nan 0.000 0.414 160 N N 0.575 119.334 118.700 0.097 0.000 2.249 160 N HA 0.560 5.298 4.740 -0.002 0.000 0.296 160 N C -1.512 174.041 175.510 0.071 0.000 1.051 160 N CA -0.546 52.512 53.050 0.014 0.000 0.815 160 N CB 2.454 40.940 38.487 -0.002 0.000 1.487 160 N HN 0.402 nan 8.380 nan 0.000 0.475 161 S N 0.493 116.135 115.700 -0.097 0.000 2.542 161 S HA 0.568 5.037 4.470 -0.002 0.000 0.293 161 S C -1.156 173.423 174.600 -0.035 0.000 1.089 161 S CA -0.774 57.489 58.200 0.105 0.000 0.961 161 S CB 1.740 65.000 63.200 0.099 0.000 1.062 161 S HN 0.348 nan 8.310 nan 0.000 0.483 162 W N 2.444 123.820 121.300 0.128 0.000 2.632 162 W HA 0.339 4.998 4.660 -0.002 0.000 0.328 162 W C 0.619 177.212 176.519 0.123 0.000 1.044 162 W CA -0.795 56.640 57.345 0.150 0.000 1.225 162 W CB 1.835 31.392 29.460 0.162 0.000 1.396 162 W HN 0.723 nan 8.180 nan 0.000 0.499 163 T N -0.821 113.895 114.554 0.270 0.000 2.828 163 T HA 0.128 4.477 4.350 -0.002 0.000 0.290 163 T C -0.191 174.648 174.700 0.231 0.000 1.019 163 T CA -0.251 61.951 62.100 0.170 0.000 1.031 163 T CB 1.416 70.310 68.868 0.044 0.000 1.001 163 T HN 0.202 nan 8.240 nan 0.000 0.531 164 D N 0.062 120.523 120.400 0.101 0.000 2.354 164 D HA 0.225 4.864 4.640 -0.002 0.000 0.247 164 D C 0.221 176.388 176.300 -0.222 0.000 1.138 164 D CA -0.233 53.793 54.000 0.044 0.000 0.958 164 D CB 0.659 41.473 40.800 0.024 0.000 1.144 164 D HN 0.700 nan 8.370 nan 0.000 0.458 165 Q N 0.898 120.445 119.800 -0.420 0.000 2.348 165 Q HA -0.081 4.257 4.340 -0.002 0.000 0.331 165 Q C -0.799 174.972 176.000 -0.382 0.000 1.099 165 Q CA 0.445 55.819 55.803 -0.716 0.000 1.021 165 Q CB 0.447 28.922 28.738 -0.439 0.000 1.166 165 Q HN 0.369 nan 8.270 nan 0.000 0.393 166 D N 0.980 121.153 120.400 -0.377 0.000 2.345 166 D HA 0.066 4.705 4.640 -0.002 0.000 0.247 166 D C 0.282 176.483 176.300 -0.165 0.000 1.108 166 D CA 0.197 54.065 54.000 -0.221 0.000 0.894 166 D CB 1.024 41.705 40.800 -0.197 0.000 1.203 166 D HN 0.526 nan 8.370 nan 0.000 0.430 167 S N 1.821 117.455 115.700 -0.109 0.000 2.406 167 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 167 S C 1.329 175.893 174.600 -0.061 0.000 1.020 167 S CA 0.981 59.136 58.200 -0.074 0.000 0.965 167 S CB 0.071 63.241 63.200 -0.051 0.000 0.798 167 S HN 0.400 nan 8.310 nan 0.000 0.488 168 K N 0.622 120.983 120.400 -0.066 0.000 2.286 168 K HA 0.087 4.406 4.320 -0.002 0.000 0.203 168 K C 1.462 178.026 176.600 -0.061 0.000 1.078 168 K CA 1.057 57.315 56.287 -0.049 0.000 0.957 168 K CB 0.086 32.565 32.500 -0.035 0.000 1.018 168 K HN 0.314 nan 8.250 nan 0.000 0.484 169 D N -1.406 118.947 120.400 -0.079 0.000 2.327 169 D HA 0.067 4.706 4.640 -0.002 0.000 0.205 169 D C 0.053 176.278 176.300 -0.124 0.000 0.989 169 D CA 0.458 54.410 54.000 -0.080 0.000 0.873 169 D CB 0.495 41.258 40.800 -0.061 0.000 0.955 169 D HN -0.037 nan 8.370 nan 0.000 0.515 170 S N -1.668 113.925 115.700 -0.178 0.000 2.931 170 S HA -0.199 4.270 4.470 -0.002 0.000 0.271 170 S C 0.696 175.090 174.600 -0.344 0.000 1.309 170 S CA 0.861 58.897 58.200 -0.274 0.000 1.181 170 S CB -2.810 60.222 63.200 -0.280 0.000 1.435 170 S HN 0.851 nan 8.310 nan 0.000 0.670 171 T N -0.604 113.807 114.554 -0.238 0.000 2.732 171 T HA 0.649 4.997 4.350 -0.002 0.000 0.287 171 T C 0.016 174.520 174.700 -0.327 0.000 0.993 171 T CA -0.143 61.877 62.100 -0.132 0.000 0.966 171 T CB 0.547 69.370 68.868 -0.075 0.000 1.047 171 T HN 0.234 nan 8.240 nan 0.000 0.527 172 Y N -1.307 118.809 120.300 -0.307 0.000 2.686 172 Y HA 0.718 5.267 4.550 -0.002 0.000 0.330 172 Y C 0.525 175.986 175.900 -0.732 0.000 1.082 172 Y CA -1.075 56.774 58.100 -0.418 0.000 1.158 172 Y CB 2.189 40.450 38.460 -0.331 0.000 1.333 172 Y HN 0.860 nan 8.280 nan 0.000 0.519 173 S N 0.731 116.257 115.700 -0.290 0.000 2.671 173 S HA 0.706 5.175 4.470 -0.002 0.000 0.277 173 S C -1.686 172.897 174.600 -0.027 0.000 1.165 173 S CA -0.869 57.206 58.200 -0.209 0.000 0.822 173 S CB 2.200 65.352 63.200 -0.079 0.000 1.150 173 S HN 0.500 nan 8.310 nan 0.000 0.479 174 M N 2.683 122.317 119.600 0.056 0.000 2.284 174 M HA 0.357 4.836 4.480 -0.002 0.000 0.281 174 M C -1.637 174.653 176.300 -0.018 0.000 1.083 174 M CA -0.270 54.937 55.300 -0.155 0.000 0.965 174 M CB 2.015 34.574 32.600 -0.068 0.000 1.717 174 M HN 0.777 nan 8.290 nan 0.000 0.479 175 S N 2.798 118.453 115.700 -0.074 0.000 2.596 175 S HA 0.590 5.059 4.470 -0.002 0.000 0.318 175 S C -0.945 173.623 174.600 -0.053 0.000 1.097 175 S CA -0.408 57.820 58.200 0.048 0.000 1.080 175 S CB 1.740 65.060 63.200 0.200 0.000 0.991 175 S HN 0.644 nan 8.310 nan 0.000 0.471 176 S N 3.016 118.707 115.700 -0.016 0.000 2.462 176 S HA 0.655 5.124 4.470 -0.002 0.000 0.294 176 S C -0.433 174.281 174.600 0.190 0.000 1.144 176 S CA -0.261 58.007 58.200 0.113 0.000 1.088 176 S CB 1.046 64.388 63.200 0.236 0.000 1.009 176 S HN 0.826 nan 8.310 nan 0.000 0.484 177 T N 4.749 119.357 114.554 0.092 0.000 2.824 177 T HA 0.561 4.910 4.350 -0.002 0.000 0.282 177 T C -1.465 173.080 174.700 -0.258 0.000 0.993 177 T CA -0.426 61.639 62.100 -0.057 0.000 0.967 177 T CB 0.956 69.776 68.868 -0.080 0.000 0.960 177 T HN 0.449 nan 8.240 nan 0.000 0.441 178 L N 4.880 125.797 121.223 -0.510 0.000 2.325 178 L HA 0.676 5.015 4.340 -0.002 0.000 0.281 178 L C -0.493 176.134 176.870 -0.404 0.000 1.004 178 L CA -0.133 54.298 54.840 -0.681 0.000 0.823 178 L CB 1.317 42.559 42.059 -1.362 0.000 1.236 178 L HN 0.665 nan 8.230 nan 0.000 0.415 179 T N 5.911 120.297 114.554 -0.279 0.000 2.824 179 T HA 0.818 5.167 4.350 -0.002 0.000 0.282 179 T C -0.099 174.525 174.700 -0.126 0.000 0.993 179 T CA -0.483 61.507 62.100 -0.184 0.000 0.967 179 T CB 1.490 70.278 68.868 -0.133 0.000 0.960 179 T HN 0.483 nan 8.240 nan 0.000 0.441 180 L N 0.669 121.836 121.223 -0.093 0.000 2.363 180 L HA 0.742 5.081 4.340 -0.002 0.000 0.239 180 L C 0.184 177.050 176.870 -0.007 0.000 1.172 180 L CA -1.452 53.373 54.840 -0.026 0.000 1.126 180 L CB 0.758 42.837 42.059 0.033 0.000 1.616 180 L HN 0.593 nan 8.230 nan 0.000 0.457 181 T N -3.072 111.506 114.554 0.040 0.000 2.923 181 T HA 0.293 4.642 4.350 -0.002 0.000 0.281 181 T C 0.591 175.348 174.700 0.094 0.000 0.995 181 T CA -0.797 61.331 62.100 0.047 0.000 0.985 181 T CB 1.853 70.749 68.868 0.047 0.000 1.114 181 T HN 0.483 nan 8.240 nan 0.000 0.548 182 K N 0.129 120.580 120.400 0.084 0.000 2.103 182 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 182 K C 1.363 178.050 176.600 0.145 0.000 1.048 182 K CA 1.441 57.806 56.287 0.130 0.000 0.930 182 K CB -0.212 32.341 32.500 0.088 0.000 0.716 182 K HN 0.540 nan 8.250 nan 0.000 0.444 183 D N 0.700 121.160 120.400 0.100 0.000 2.454 183 D HA -0.246 4.393 4.640 -0.002 0.000 0.229 183 D C 1.669 178.046 176.300 0.128 0.000 1.176 183 D CA 1.569 55.623 54.000 0.089 0.000 1.003 183 D CB -0.426 40.415 40.800 0.068 0.000 1.467 183 D HN 0.180 nan 8.370 nan 0.000 0.537 184 E N -0.489 119.799 120.200 0.146 0.000 2.136 184 E HA -0.258 4.091 4.350 -0.002 0.000 0.202 184 E C 2.180 178.974 176.600 0.324 0.000 1.019 184 E CA 1.473 57.998 56.400 0.209 0.000 0.819 184 E CB -0.592 29.204 29.700 0.161 0.000 0.739 184 E HN 0.525 nan 8.360 nan 0.000 0.458 185 Y N 0.511 120.922 120.300 0.185 0.000 2.373 185 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 185 Y C 1.799 177.853 175.900 0.256 0.000 1.129 185 Y CA 1.744 60.003 58.100 0.264 0.000 1.226 185 Y CB -0.043 38.478 38.460 0.101 0.000 1.000 185 Y HN 0.075 nan 8.280 nan 0.000 0.549 186 E N 0.384 120.599 120.200 0.025 0.000 2.107 186 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 186 E C 2.131 178.671 176.600 -0.100 0.000 0.982 186 E CA 1.177 57.514 56.400 -0.105 0.000 0.809 186 E CB -0.146 29.549 29.700 -0.008 0.000 0.756 186 E HN 0.583 nan 8.360 nan 0.000 0.459 187 R N 0.354 120.822 120.500 -0.053 0.000 2.280 187 R HA -0.014 4.325 4.340 -0.002 0.000 0.207 187 R C 0.531 176.566 176.300 -0.440 0.000 1.043 187 R CA 0.709 56.681 56.100 -0.212 0.000 1.006 187 R CB -0.024 30.139 30.300 -0.230 0.000 0.885 187 R HN 0.228 nan 8.270 nan 0.000 0.467 188 H N -1.268 117.722 119.070 -0.133 0.000 2.995 188 H HA 0.325 4.879 4.556 -0.002 0.000 0.305 188 H C -0.096 175.034 175.328 -0.331 0.000 1.510 188 H CA -0.935 54.978 56.048 -0.225 0.000 1.376 188 H CB 1.561 31.163 29.762 -0.266 0.000 1.918 188 H HN -0.010 nan 8.280 nan 0.000 0.709 189 N N -0.755 117.768 118.700 -0.295 0.000 2.268 189 N HA -0.075 4.664 4.740 -0.002 0.000 0.256 189 N C -0.080 175.100 175.510 -0.549 0.000 1.090 189 N CA 0.183 53.002 53.050 -0.384 0.000 0.806 189 N CB 0.907 39.264 38.487 -0.218 0.000 1.644 189 N HN 0.251 nan 8.380 nan 0.000 0.544 190 S N 0.839 116.266 115.700 -0.456 0.000 2.437 190 S HA 0.170 4.639 4.470 -0.002 0.000 0.304 190 S C -1.137 173.188 174.600 -0.458 0.000 1.167 190 S CA -0.167 57.813 58.200 -0.365 0.000 1.106 190 S CB -0.631 62.455 63.200 -0.191 0.000 1.099 190 S HN 0.188 nan 8.310 nan 0.000 0.524 191 Y N 3.806 123.982 120.300 -0.207 0.000 2.402 191 Y HA 0.369 4.918 4.550 -0.002 0.000 0.332 191 Y C 0.937 176.894 175.900 0.094 0.000 0.960 191 Y CA -0.731 57.338 58.100 -0.051 0.000 1.228 191 Y CB 1.479 39.816 38.460 -0.205 0.000 1.120 191 Y HN 0.659 nan 8.280 nan 0.000 0.491 192 T N 0.396 115.129 114.554 0.299 0.000 2.907 192 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 192 T C -1.140 173.564 174.700 0.007 0.000 1.043 192 T CA -0.742 61.441 62.100 0.138 0.000 1.003 192 T CB 1.710 70.605 68.868 0.045 0.000 1.084 192 T HN 0.637 nan 8.240 nan 0.000 0.483 193 c N 2.609 121.073 118.600 -0.228 0.000 2.535 193 c HA 0.730 5.299 4.570 -0.002 0.000 0.319 193 c C -1.084 172.777 174.090 -0.382 0.000 1.171 193 c CA -0.274 55.679 56.329 -0.626 0.000 1.394 193 c CB 0.537 42.572 42.510 -0.792 0.000 1.990 193 c HN 1.035 nan 8.230 nan 0.000 0.466 194 E N 3.174 123.143 120.200 -0.386 0.000 2.256 194 E HA 0.615 4.964 4.350 -0.002 0.000 0.268 194 E C -0.952 175.536 176.600 -0.187 0.000 0.877 194 E CA -0.418 55.853 56.400 -0.215 0.000 0.757 194 E CB 2.042 31.657 29.700 -0.143 0.000 1.183 194 E HN 0.762 nan 8.360 nan 0.000 0.418 195 A N 2.650 125.387 122.820 -0.139 0.000 2.763 195 A HA 0.367 4.686 4.320 -0.002 0.000 0.325 195 A C -0.152 177.387 177.584 -0.076 0.000 1.209 195 A CA -0.705 51.255 52.037 -0.129 0.000 0.764 195 A CB 0.286 19.191 19.000 -0.159 0.000 1.120 195 A HN 0.474 nan 8.150 nan 0.000 0.463 196 T N 1.504 116.026 114.554 -0.054 0.000 2.899 196 T HA 0.540 4.888 4.350 -0.002 0.000 0.295 196 T C -0.254 174.459 174.700 0.022 0.000 1.033 196 T CA 0.053 62.140 62.100 -0.021 0.000 1.084 196 T CB 0.577 69.430 68.868 -0.024 0.000 0.979 196 T HN 0.765 nan 8.240 nan 0.000 0.532 197 H N 0.853 119.865 119.070 -0.097 0.000 0.000 197 H HA 0.098 4.652 4.556 -0.002 0.000 0.000 197 H C 0.679 175.966 175.328 -0.068 0.000 0.000 197 H CA -0.516 55.466 56.048 -0.110 0.000 0.000 197 H CB 0.952 30.606 29.762 -0.181 0.000 0.000 197 H HN 0.704 nan 8.280 nan 0.000 0.000 198 K N 1.819 121.851 120.400 -0.615 0.000 2.549 198 K HA -0.292 4.027 4.320 -0.002 0.000 0.205 198 K C 0.903 177.321 176.600 -0.303 0.000 0.985 198 K CA 2.931 58.926 56.287 -0.486 0.000 0.888 198 K CB -0.292 31.871 32.500 -0.562 0.000 1.087 198 K HN 0.680 nan 8.250 nan 0.000 0.511 199 T N -3.055 111.352 114.554 -0.245 0.000 3.069 199 T HA 0.216 4.564 4.350 -0.002 0.000 0.252 199 T C 0.389 175.102 174.700 0.023 0.000 1.053 199 T CA -0.275 61.811 62.100 -0.023 0.000 0.964 199 T CB 0.642 69.572 68.868 0.103 0.000 1.005 199 T HN 0.068 nan 8.240 nan 0.000 0.532 200 S N 0.771 116.476 115.700 0.009 0.000 2.543 200 S HA 0.428 4.897 4.470 -0.002 0.000 0.271 200 S C 1.025 175.617 174.600 -0.014 0.000 1.148 200 S CA -0.248 57.955 58.200 0.004 0.000 0.914 200 S CB 1.651 64.863 63.200 0.019 0.000 1.096 200 S HN 0.381 nan 8.310 nan 0.000 0.471 201 T N 0.463 115.006 114.554 -0.018 0.000 2.915 201 T HA 0.034 4.383 4.350 -0.002 0.000 0.269 201 T C 0.889 175.578 174.700 -0.018 0.000 1.071 201 T CA 0.945 63.032 62.100 -0.022 0.000 1.132 201 T CB -0.399 68.458 68.868 -0.020 0.000 0.878 201 T HN 0.719 nan 8.240 nan 0.000 0.479 202 S N 1.604 117.296 115.700 -0.014 0.000 2.433 202 S HA 0.574 5.043 4.470 -0.002 0.000 0.310 202 S C -3.048 171.542 174.600 -0.017 0.000 1.097 202 S CA -1.786 56.405 58.200 -0.015 0.000 1.103 202 S CB 1.076 64.269 63.200 -0.011 0.000 0.992 202 S HN -0.014 nan 8.310 nan 0.000 0.469 203 P HA -0.024 nan 4.420 nan 0.000 0.259 203 P C -0.646 176.633 177.300 -0.035 0.000 1.155 203 P CA 0.491 63.570 63.100 -0.035 0.000 0.759 203 P CB 0.065 31.740 31.700 -0.042 0.000 0.753 204 I N 3.892 124.437 120.570 -0.042 0.000 2.347 204 I HA 0.047 4.215 4.170 -0.002 0.000 0.294 204 I C 0.510 176.587 176.117 -0.067 0.000 1.090 204 I CA -0.391 60.884 61.300 -0.043 0.000 1.314 204 I CB 0.170 38.148 38.000 -0.037 0.000 1.423 204 I HN 0.084 nan 8.210 nan 0.000 0.503 205 V N 4.265 124.146 119.914 -0.056 0.000 2.394 205 V HA 0.623 4.741 4.120 -0.002 0.000 0.282 205 V C -0.171 175.889 176.094 -0.057 0.000 1.031 205 V CA -0.630 61.630 62.300 -0.067 0.000 0.881 205 V CB 1.501 33.296 31.823 -0.048 0.000 0.982 205 V HN 0.514 nan 8.190 nan 0.000 0.451 206 K N 2.706 123.060 120.400 -0.077 0.000 2.464 206 K HA 0.805 5.124 4.320 -0.002 0.000 0.253 206 K C -0.448 176.155 176.600 0.005 0.000 0.933 206 K CA 0.029 56.291 56.287 -0.041 0.000 0.801 206 K CB 2.585 35.053 32.500 -0.054 0.000 1.271 206 K HN 1.181 nan 8.250 nan 0.000 0.430 207 S N 1.442 117.190 115.700 0.079 0.000 3.003 207 S HA 0.806 5.275 4.470 -0.002 0.000 0.313 207 S C -1.166 173.651 174.600 0.362 0.000 1.230 207 S CA -0.719 57.618 58.200 0.228 0.000 0.977 207 S CB 1.281 64.566 63.200 0.143 0.000 1.340 207 S HN 0.651 nan 8.310 nan 0.000 0.608 208 F N -1.017 118.987 119.950 0.089 0.000 2.944 208 F HA 0.713 5.239 4.527 -0.002 0.000 0.324 208 F C -2.359 173.529 175.800 0.146 0.000 1.151 208 F CA -1.096 56.957 58.000 0.089 0.000 0.883 208 F CB 0.679 39.727 39.000 0.080 0.000 1.341 208 F HN 0.661 nan 8.300 nan 0.000 0.456 209 N N 1.095 119.673 118.700 -0.202 0.000 2.235 209 N HA 0.381 5.120 4.740 -0.002 0.000 0.293 209 N C -0.108 175.374 175.510 -0.046 0.000 1.083 209 N CA -0.827 52.039 53.050 -0.305 0.000 0.801 209 N CB 2.688 41.077 38.487 -0.164 0.000 1.559 209 N HN 0.704 nan 8.380 nan 0.000 0.472 210 R N 0.819 121.293 120.500 -0.044 0.000 2.113 210 R HA -0.097 4.242 4.340 -0.002 0.000 0.244 210 R C 1.194 177.557 176.300 0.105 0.000 1.142 210 R CA 1.844 58.014 56.100 0.116 0.000 0.953 210 R CB -0.332 29.953 30.300 -0.024 0.000 0.860 210 R HN 0.711 nan 8.270 nan 0.000 0.438 211 A N 0.000 122.840 122.820 0.033 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 211 A CA 0.000 52.057 52.037 0.034 0.000 0.836 211 A CB 0.000 19.000 19.000 0.001 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486