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 2r0z_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 1.970 121.870 119.914 -0.022 0.000 2.368 2 V HA 0.290 4.417 4.120 0.012 0.000 0.266 2 V C 0.092 176.178 176.094 -0.013 0.000 1.045 2 V CA -0.576 61.711 62.300 -0.023 0.000 0.899 2 V CB 0.836 32.650 31.823 -0.014 0.000 1.006 2 V HN 0.454 nan 8.190 nan 0.000 0.470 3 L N 7.097 128.321 121.223 0.001 0.000 2.410 3 L HA 0.349 4.696 4.340 0.012 0.000 0.273 3 L C 0.077 176.958 176.870 0.019 0.000 1.152 3 L CA 0.739 55.589 54.840 0.017 0.000 0.855 3 L CB 0.655 42.727 42.059 0.022 0.000 1.129 3 L HN 0.499 nan 8.230 nan 0.000 0.463 4 M N 4.823 124.440 119.600 0.028 0.000 2.036 4 M HA 0.279 4.767 4.480 0.012 0.000 0.337 4 M C -0.462 175.872 176.300 0.057 0.000 1.012 4 M CA -0.204 55.112 55.300 0.027 0.000 0.962 4 M CB 0.696 33.295 32.600 -0.002 0.000 1.423 4 M HN 0.500 nan 8.290 nan 0.000 0.405 5 T N 3.660 118.251 114.554 0.062 0.000 2.743 5 T HA 0.420 4.777 4.350 0.012 0.000 0.292 5 T C 0.223 174.977 174.700 0.090 0.000 0.972 5 T CA -0.417 61.724 62.100 0.070 0.000 0.967 5 T CB 0.961 69.864 68.868 0.058 0.000 0.926 5 T HN 0.488 nan 8.240 nan 0.000 0.459 6 Q N 1.945 121.804 119.800 0.099 0.000 2.230 6 Q HA 0.563 4.910 4.340 0.012 0.000 0.253 6 Q C -0.494 175.572 176.000 0.109 0.000 0.919 6 Q CA -0.668 55.216 55.803 0.134 0.000 0.908 6 Q CB 1.506 30.336 28.738 0.152 0.000 1.245 6 Q HN 0.512 nan 8.270 nan 0.000 0.437 7 T N 3.329 117.956 114.554 0.121 0.000 2.928 7 T HA 0.434 4.792 4.350 0.012 0.000 0.296 7 T C -2.468 172.279 174.700 0.078 0.000 1.000 7 T CA -1.233 60.916 62.100 0.082 0.000 0.989 7 T CB 1.574 70.481 68.868 0.065 0.000 1.005 7 T HN 0.412 nan 8.240 nan 0.000 0.442 8 P HA 0.434 nan 4.420 nan 0.000 0.293 8 P C 0.246 177.574 177.300 0.048 0.000 1.304 8 P CA -0.655 62.469 63.100 0.040 0.000 0.767 8 P CB 1.340 33.053 31.700 0.022 0.000 1.247 9 L N -1.407 119.832 121.223 0.028 0.000 2.554 9 L HA 0.183 4.530 4.340 0.012 0.000 0.225 9 L C 0.585 177.463 176.870 0.013 0.000 1.104 9 L CA 0.658 55.510 54.840 0.020 0.000 0.866 9 L CB 0.085 42.147 42.059 0.004 0.000 1.047 9 L HN 0.235 nan 8.230 nan 0.000 0.468 10 S N 0.989 116.696 115.700 0.011 0.000 2.736 10 S HA 0.453 4.930 4.470 0.012 0.000 0.285 10 S C -0.982 173.633 174.600 0.026 0.000 1.163 10 S CA -0.326 57.883 58.200 0.015 0.000 1.025 10 S CB 2.331 65.517 63.200 -0.023 0.000 1.030 10 S HN 0.001 nan 8.310 nan 0.000 0.486 11 L N 6.186 127.439 121.223 0.050 0.000 2.384 11 L HA 0.536 4.884 4.340 0.012 0.000 0.261 11 L C -2.636 174.276 176.870 0.070 0.000 1.024 11 L CA -1.858 53.009 54.840 0.044 0.000 0.899 11 L CB 0.869 42.943 42.059 0.024 0.000 1.243 11 L HN 0.267 nan 8.230 nan 0.000 0.449 12 P HA 0.348 nan 4.420 nan 0.000 0.275 12 P C -1.113 176.240 177.300 0.088 0.000 1.227 12 P CA -0.054 63.124 63.100 0.130 0.000 0.781 12 P CB 1.440 33.255 31.700 0.192 0.000 0.906 13 V N -0.768 119.193 119.914 0.080 0.000 3.087 13 V HA 0.606 4.733 4.120 0.012 0.000 0.306 13 V C -0.298 175.815 176.094 0.032 0.000 1.187 13 V CA -0.866 61.457 62.300 0.039 0.000 0.999 13 V CB 1.745 33.573 31.823 0.009 0.000 1.049 13 V HN 0.412 nan 8.190 nan 0.000 0.431 14 S N 3.175 118.882 115.700 0.012 0.000 2.632 14 S HA 0.676 5.153 4.470 0.012 0.000 0.271 14 S C -0.235 174.360 174.600 -0.009 0.000 1.260 14 S CA -0.618 57.582 58.200 -0.001 0.000 1.010 14 S CB 0.972 64.169 63.200 -0.005 0.000 0.965 14 S HN 0.673 nan 8.310 nan 0.000 0.534 15 L N 1.998 123.215 121.223 -0.011 0.000 2.456 15 L HA 0.285 4.632 4.340 0.012 0.000 0.272 15 L C 1.718 178.575 176.870 -0.021 0.000 1.189 15 L CA 1.252 56.084 54.840 -0.014 0.000 0.846 15 L CB -0.705 41.348 42.059 -0.010 0.000 1.111 15 L HN 1.098 nan 8.230 nan 0.000 0.475 16 G N 2.418 111.200 108.800 -0.030 0.000 2.268 16 G HA2 -0.241 3.726 3.960 0.012 0.000 0.240 16 G HA3 -0.241 3.726 3.960 0.012 0.000 0.240 16 G C 0.288 175.162 174.900 -0.045 0.000 1.010 16 G CA 0.076 45.155 45.100 -0.036 0.000 0.618 16 G HN 0.552 nan 8.290 nan 0.000 0.516 17 D N 1.464 121.838 120.400 -0.043 0.000 2.362 17 D HA 0.493 5.141 4.640 0.012 0.000 0.242 17 D C 0.989 177.246 176.300 -0.072 0.000 1.132 17 D CA 0.155 54.127 54.000 -0.047 0.000 0.907 17 D CB 0.448 41.228 40.800 -0.033 0.000 1.195 17 D HN 0.501 nan 8.370 nan 0.000 0.429 18 Q N 0.065 119.821 119.800 -0.073 0.000 2.394 18 Q HA 0.523 4.870 4.340 0.012 0.000 0.248 18 Q C -0.743 175.195 176.000 -0.104 0.000 0.992 18 Q CA -0.244 55.500 55.803 -0.098 0.000 0.888 18 Q CB 1.162 29.851 28.738 -0.081 0.000 1.257 18 Q HN 0.484 nan 8.270 nan 0.000 0.462 19 A N 1.165 123.898 122.820 -0.145 0.000 2.498 19 A HA 0.786 5.113 4.320 0.012 0.000 0.298 19 A C -1.204 176.277 177.584 -0.171 0.000 1.075 19 A CA -0.567 51.382 52.037 -0.146 0.000 0.714 19 A CB 1.877 20.774 19.000 -0.171 0.000 1.299 19 A HN 0.692 nan 8.150 nan 0.000 0.407 20 S N 0.017 115.632 115.700 -0.143 0.000 2.533 20 S HA 0.767 5.244 4.470 0.012 0.000 0.271 20 S C -1.162 173.375 174.600 -0.105 0.000 1.143 20 S CA -0.504 57.607 58.200 -0.147 0.000 0.891 20 S CB 0.871 64.011 63.200 -0.101 0.000 1.105 20 S HN 0.718 nan 8.310 nan 0.000 0.468 21 I N 2.071 122.570 120.570 -0.119 0.000 2.466 21 I HA 0.494 4.671 4.170 0.012 0.000 0.289 21 I C 0.125 176.340 176.117 0.162 0.000 1.026 21 I CA -0.571 60.735 61.300 0.011 0.000 1.078 21 I CB 2.169 40.180 38.000 0.019 0.000 1.249 21 I HN 0.765 nan 8.210 nan 0.000 0.429 22 S N 5.079 120.897 115.700 0.198 0.000 2.586 22 S HA 0.510 4.988 4.470 0.012 0.000 0.274 22 S C -0.741 174.059 174.600 0.334 0.000 1.281 22 S CA -0.323 58.027 58.200 0.249 0.000 1.035 22 S CB 1.195 64.479 63.200 0.141 0.000 0.962 22 S HN 0.788 nan 8.310 nan 0.000 0.512 23 c N 5.286 124.096 118.600 0.350 0.000 2.505 23 c HA 0.695 5.272 4.570 0.012 0.000 0.342 23 c C -0.830 173.412 174.090 0.254 0.000 1.121 23 c CA -0.581 55.901 56.329 0.255 0.000 1.306 23 c CB 0.042 42.626 42.510 0.123 0.000 1.897 23 c HN 1.078 nan 8.230 nan 0.000 0.446 24 R N 3.393 123.992 120.500 0.164 0.000 2.480 24 R HA 0.652 5.000 4.340 0.012 0.000 0.306 24 R C -0.134 176.235 176.300 0.114 0.000 0.958 24 R CA -0.042 56.138 56.100 0.133 0.000 0.861 24 R CB 2.153 32.498 30.300 0.075 0.000 1.171 24 R HN 0.885 nan 8.270 nan 0.000 0.445 25 S N 0.571 116.351 115.700 0.133 0.000 2.654 25 S HA 0.239 4.716 4.470 0.012 0.000 0.283 25 S C 0.737 175.371 174.600 0.056 0.000 1.180 25 S CA -0.832 57.423 58.200 0.092 0.000 1.021 25 S CB 1.958 65.231 63.200 0.122 0.000 1.018 25 S HN 0.451 nan 8.310 nan 0.000 0.532 26 S N 1.154 116.873 115.700 0.031 0.000 2.356 26 S HA -0.047 4.430 4.470 0.012 0.000 0.223 26 S C 1.452 176.054 174.600 0.004 0.000 1.032 26 S CA 1.628 59.836 58.200 0.012 0.000 1.005 26 S CB -0.330 62.868 63.200 -0.003 0.000 0.867 26 S HN 0.765 nan 8.310 nan 0.000 0.449 27 S N 0.075 115.815 115.700 0.066 0.000 2.648 27 S HA 0.071 4.549 4.470 0.012 0.000 0.270 27 S C 1.095 175.728 174.600 0.055 0.000 1.082 27 S CA -0.132 58.104 58.200 0.060 0.000 1.116 27 S CB 0.101 63.333 63.200 0.052 0.000 1.040 27 S HN 0.642 nan 8.310 nan 0.000 0.572 28 N N 1.691 120.433 118.700 0.070 0.000 2.398 28 N HA 0.190 4.938 4.740 0.012 0.000 0.188 28 N C 1.168 176.710 175.510 0.053 0.000 1.122 28 N CA 1.174 54.266 53.050 0.068 0.000 0.866 28 N CB -0.134 38.412 38.487 0.097 0.000 0.970 28 N HN 0.415 nan 8.380 nan 0.000 0.462 29 G N -0.577 108.247 108.800 0.041 0.000 2.217 29 G HA2 -0.285 3.682 3.960 0.012 0.000 0.246 29 G HA3 -0.285 3.682 3.960 0.012 0.000 0.246 29 G C -0.299 174.586 174.900 -0.025 0.000 0.990 29 G CA 0.052 45.161 45.100 0.015 0.000 0.627 29 G HN 0.563 nan 8.290 nan 0.000 0.522 30 N N 0.261 118.923 118.700 -0.064 0.000 2.463 30 N HA 0.563 5.310 4.740 0.012 0.000 0.270 30 N C -0.505 174.804 175.510 -0.336 0.000 1.205 30 N CA 0.340 53.241 53.050 -0.248 0.000 0.974 30 N CB 0.857 39.080 38.487 -0.441 0.000 1.197 30 N HN 0.068 nan 8.380 nan 0.000 0.504 31 T N 1.727 116.041 114.554 -0.400 0.000 2.893 31 T HA 0.206 4.564 4.350 0.012 0.000 0.324 31 T C -0.901 173.558 174.700 -0.403 0.000 1.082 31 T CA -0.349 61.594 62.100 -0.261 0.000 0.983 31 T CB -0.201 68.646 68.868 -0.035 0.000 1.005 31 T HN 0.328 nan 8.240 nan 0.000 0.475 32 Y N 3.604 123.850 120.300 -0.091 0.000 2.636 32 Y HA 0.316 4.873 4.550 0.011 0.000 0.334 32 Y C 0.340 176.127 175.900 -0.188 0.000 1.286 32 Y CA -0.893 57.154 58.100 -0.087 0.000 1.688 32 Y CB 0.126 38.543 38.460 -0.070 0.000 1.662 32 Y HN 0.326 nan 8.280 nan 0.000 0.465 33 L N 3.364 124.481 121.223 -0.176 0.000 2.287 33 L HA 0.529 4.876 4.340 0.012 0.000 0.287 33 L C -0.637 176.141 176.870 -0.152 0.000 1.022 33 L CA -0.373 54.250 54.840 -0.362 0.000 0.814 33 L CB 1.211 42.770 42.059 -0.832 0.000 1.217 33 L HN 0.530 nan 8.230 nan 0.000 0.420 34 E N 3.753 123.911 120.200 -0.071 0.000 2.336 34 E HA 0.482 4.839 4.350 0.012 0.000 0.267 34 E C -1.874 174.663 176.600 -0.105 0.000 0.906 34 E CA -0.372 56.037 56.400 0.014 0.000 0.781 34 E CB 2.047 31.840 29.700 0.155 0.000 1.261 34 E HN 0.495 nan 8.360 nan 0.000 0.436 35 W N 1.100 122.315 121.300 -0.142 0.000 2.739 35 W HA 0.453 5.120 4.660 0.012 0.000 0.331 35 W C -1.185 175.185 176.519 -0.249 0.000 1.049 35 W CA -0.405 56.941 57.345 0.001 0.000 1.234 35 W CB 1.110 30.622 29.460 0.086 0.000 1.404 35 W HN 0.425 nan 8.180 nan 0.000 0.477 36 Y N 3.088 123.657 120.300 0.448 0.000 2.485 36 Y HA 0.624 5.181 4.550 0.012 0.000 0.345 36 Y C -0.477 175.570 175.900 0.244 0.000 0.998 36 Y CA -1.330 56.934 58.100 0.273 0.000 1.059 36 Y CB 1.736 40.316 38.460 0.199 0.000 1.234 36 Y HN 0.166 nan 8.280 nan 0.000 0.461 37 L N 3.330 124.661 121.223 0.180 0.000 2.313 37 L HA 0.531 4.878 4.340 0.012 0.000 0.283 37 L C -0.947 175.923 176.870 -0.000 0.000 1.013 37 L CA -0.557 54.218 54.840 -0.108 0.000 0.816 37 L CB 1.675 43.544 42.059 -0.316 0.000 1.236 37 L HN 0.740 nan 8.230 nan 0.000 0.419 38 Q N 4.394 124.199 119.800 0.008 0.000 2.331 38 Q HA 0.473 4.820 4.340 0.012 0.000 0.267 38 Q C -1.272 174.730 176.000 0.003 0.000 1.006 38 Q CA -0.700 55.126 55.803 0.039 0.000 0.818 38 Q CB 1.408 30.215 28.738 0.115 0.000 1.276 38 Q HN 0.660 nan 8.270 nan 0.000 0.450 39 K N 3.696 124.096 120.400 -0.000 0.000 2.123 39 K HA 0.511 4.838 4.320 0.012 0.000 0.248 39 K C -2.513 174.098 176.600 0.017 0.000 0.969 39 K CA -2.050 54.242 56.287 0.007 0.000 0.882 39 K CB 1.063 33.568 32.500 0.007 0.000 1.080 39 K HN 0.452 nan 8.250 nan 0.000 0.441 40 P HA -0.003 nan 4.420 nan 0.000 0.267 40 P C 0.563 177.872 177.300 0.015 0.000 1.205 40 P CA 0.682 63.797 63.100 0.025 0.000 0.765 40 P CB 0.596 32.314 31.700 0.030 0.000 0.828 41 G N 2.147 110.954 108.800 0.011 0.000 2.299 41 G HA2 -0.242 3.725 3.960 0.012 0.000 0.237 41 G HA3 -0.242 3.725 3.960 0.012 0.000 0.237 41 G C 0.084 174.982 174.900 -0.003 0.000 1.027 41 G CA -0.188 44.915 45.100 0.004 0.000 0.619 41 G HN 0.575 nan 8.290 nan 0.000 0.513 42 Q N 0.826 120.624 119.800 -0.003 0.000 2.215 42 Q HA 0.628 4.975 4.340 0.012 0.000 0.256 42 Q C 0.516 176.504 176.000 -0.021 0.000 0.972 42 Q CA -0.055 55.742 55.803 -0.009 0.000 0.889 42 Q CB 1.653 30.390 28.738 -0.001 0.000 1.281 42 Q HN 0.588 nan 8.270 nan 0.000 0.456 43 S N 0.511 116.192 115.700 -0.032 0.000 2.632 43 S HA 0.458 4.935 4.470 0.012 0.000 0.267 43 S C -2.409 172.162 174.600 -0.048 0.000 1.276 43 S CA -1.335 56.829 58.200 -0.060 0.000 0.998 43 S CB 0.327 63.485 63.200 -0.069 0.000 0.953 43 S HN 0.277 nan 8.310 nan 0.000 0.547 44 P HA 0.232 nan 4.420 nan 0.000 0.267 44 P C -0.674 176.663 177.300 0.062 0.000 1.200 44 P CA -0.087 62.995 63.100 -0.030 0.000 0.772 44 P CB 0.311 31.899 31.700 -0.186 0.000 0.855 45 K N 2.033 122.526 120.400 0.154 0.000 2.324 45 K HA 0.394 4.721 4.320 0.012 0.000 0.253 45 K C -0.602 176.135 176.600 0.228 0.000 0.932 45 K CA -1.152 55.234 56.287 0.165 0.000 0.799 45 K CB 1.736 34.290 32.500 0.089 0.000 1.154 45 K HN 0.301 nan 8.250 nan 0.000 0.425 46 L N 3.207 124.504 121.223 0.125 0.000 2.410 46 L HA 0.034 4.382 4.340 0.012 0.000 0.273 46 L C 0.430 177.257 176.870 -0.072 0.000 1.152 46 L CA 0.328 55.023 54.840 -0.242 0.000 0.855 46 L CB 0.215 41.953 42.059 -0.536 0.000 1.129 46 L HN 0.594 nan 8.230 nan 0.000 0.463 47 L N 5.663 126.804 121.223 -0.136 0.000 2.526 47 L HA 0.404 4.751 4.340 0.012 0.000 0.210 47 L C -0.056 176.858 176.870 0.073 0.000 1.048 47 L CA 0.644 55.471 54.840 -0.023 0.000 0.852 47 L CB 0.238 42.256 42.059 -0.068 0.000 1.128 47 L HN 0.439 nan 8.230 nan 0.000 0.482 48 I N -0.553 120.059 120.570 0.070 0.000 2.644 48 I HA 0.238 4.415 4.170 0.012 0.000 0.291 48 I C -1.218 174.977 176.117 0.130 0.000 1.180 48 I CA -0.681 60.691 61.300 0.120 0.000 1.040 48 I CB 1.769 39.884 38.000 0.192 0.000 1.255 48 I HN 0.078 nan 8.210 nan 0.000 0.422 49 Y N 2.900 123.231 120.300 0.052 0.000 2.570 49 Y HA 0.590 5.147 4.550 0.012 0.000 0.345 49 Y C 0.406 176.337 175.900 0.051 0.000 1.014 49 Y CA -1.397 56.721 58.100 0.030 0.000 1.063 49 Y CB 1.165 39.636 38.460 0.019 0.000 1.272 49 Y HN 0.537 nan 8.280 nan 0.000 0.477 50 K N 2.241 122.712 120.400 0.118 0.000 3.311 50 K HA -0.247 4.080 4.320 0.012 0.000 0.270 50 K C 0.171 176.730 176.600 -0.069 0.000 0.927 50 K CA 0.914 57.180 56.287 -0.035 0.000 0.706 50 K CB -1.373 31.119 32.500 -0.014 0.000 1.418 50 K HN 0.894 nan 8.250 nan 0.000 0.459 51 V N -3.539 116.362 119.914 -0.021 0.000 0.473 51 V HA -0.444 3.683 4.120 0.012 0.000 0.092 51 V C 1.118 177.286 176.094 0.123 0.000 2.433 51 V CA 2.546 64.897 62.300 0.085 0.000 3.661 51 V CB -1.392 30.529 31.823 0.163 0.000 0.941 51 V HN 0.787 nan 8.190 nan 0.000 0.987 52 S N -1.095 114.605 115.700 -0.000 0.000 2.787 52 S HA 0.337 4.814 4.470 0.012 0.000 0.255 52 S C -0.089 174.441 174.600 -0.118 0.000 1.051 52 S CA 0.291 58.481 58.200 -0.018 0.000 1.124 52 S CB 0.165 63.366 63.200 0.002 0.000 1.104 52 S HN 0.759 nan 8.310 nan 0.000 0.623 53 N N 2.083 120.601 118.700 -0.303 0.000 2.422 53 N HA 0.434 5.181 4.740 0.012 0.000 0.266 53 N C -0.722 174.576 175.510 -0.355 0.000 1.007 53 N CA -0.533 52.227 53.050 -0.484 0.000 0.941 53 N CB 0.814 38.632 38.487 -1.116 0.000 1.115 53 N HN 0.172 nan 8.380 nan 0.000 0.492 54 R N 1.597 122.047 120.500 -0.083 0.000 2.449 54 R HA 0.134 4.481 4.340 0.012 0.000 0.296 54 R C -0.190 176.265 176.300 0.259 0.000 1.047 54 R CA -0.173 55.971 56.100 0.074 0.000 1.018 54 R CB 0.252 30.591 30.300 0.065 0.000 0.962 54 R HN 0.455 nan 8.270 nan 0.000 0.428 55 F N 1.057 121.102 119.950 0.158 0.000 2.373 55 F HA 0.132 4.667 4.527 0.013 0.000 0.302 55 F C 0.379 176.233 175.800 0.091 0.000 1.247 55 F CA -0.434 57.688 58.000 0.202 0.000 1.169 55 F CB 0.754 39.835 39.000 0.135 0.000 1.309 55 F HN 0.443 nan 8.300 nan 0.000 0.537 56 S N 0.953 116.073 115.700 -0.967 0.000 2.558 56 S HA 0.356 4.833 4.470 0.012 0.000 0.288 56 S C 0.936 175.371 174.600 -0.274 0.000 1.318 56 S CA 0.250 58.093 58.200 -0.596 0.000 1.056 56 S CB 0.130 62.873 63.200 -0.762 0.000 0.853 56 S HN 1.372 nan 8.310 nan 0.000 0.505 57 G N 0.958 109.672 108.800 -0.143 0.000 2.189 57 G HA2 -0.264 3.703 3.960 0.012 0.000 0.267 57 G HA3 -0.264 3.703 3.960 0.012 0.000 0.267 57 G C 0.089 174.973 174.900 -0.026 0.000 0.975 57 G CA 0.180 45.244 45.100 -0.061 0.000 0.644 57 G HN 0.815 nan 8.290 nan 0.000 0.537 58 V N 3.390 123.288 119.914 -0.025 0.000 2.408 58 V HA 0.404 4.531 4.120 0.012 0.000 0.267 58 V C -0.780 175.352 176.094 0.063 0.000 1.047 58 V CA -1.322 60.960 62.300 -0.029 0.000 0.937 58 V CB 1.087 32.877 31.823 -0.054 0.000 0.999 58 V HN 0.282 nan 8.190 nan 0.000 0.472 59 P HA 0.110 nan 4.420 nan 0.000 0.270 59 P C 0.156 177.583 177.300 0.211 0.000 1.223 59 P CA -0.209 63.001 63.100 0.183 0.000 0.785 59 P CB 0.757 32.594 31.700 0.228 0.000 0.923 60 D N 1.284 121.755 120.400 0.118 0.000 2.348 60 D HA -0.164 4.483 4.640 0.012 0.000 0.216 60 D C 1.454 177.788 176.300 0.057 0.000 0.970 60 D CA 0.728 54.777 54.000 0.082 0.000 0.889 60 D CB -0.560 40.264 40.800 0.041 0.000 0.912 60 D HN 0.489 nan 8.370 nan 0.000 0.524 61 R N -0.601 119.924 120.500 0.040 0.000 2.241 61 R HA -0.002 4.345 4.340 0.012 0.000 0.224 61 R C 0.005 176.189 176.300 -0.193 0.000 1.101 61 R CA 0.376 56.419 56.100 -0.095 0.000 0.995 61 R CB -0.694 29.506 30.300 -0.167 0.000 0.870 61 R HN 0.066 nan 8.270 nan 0.000 0.463 62 F N 1.651 121.580 119.950 -0.036 0.000 2.394 62 F HA 0.351 4.885 4.527 0.011 0.000 0.340 62 F C 0.396 176.152 175.800 -0.073 0.000 1.105 62 F CA -0.240 57.723 58.000 -0.062 0.000 1.124 62 F CB 1.725 40.709 39.000 -0.027 0.000 1.145 62 F HN 0.111 nan 8.300 nan 0.000 0.505 63 S N 1.202 116.933 115.700 0.052 0.000 2.570 63 S HA 0.906 5.383 4.470 0.012 0.000 0.270 63 S C -0.801 173.761 174.600 -0.063 0.000 1.149 63 S CA -0.860 57.340 58.200 -0.000 0.000 0.837 63 S CB 1.683 64.870 63.200 -0.022 0.000 1.124 63 S HN 0.943 nan 8.310 nan 0.000 0.465 64 G N -0.180 108.604 108.800 -0.027 0.000 2.524 64 G HA2 0.740 4.707 3.960 0.012 0.000 0.310 64 G HA3 0.740 4.707 3.960 0.012 0.000 0.310 64 G C -1.148 173.800 174.900 0.080 0.000 1.279 64 G CA -0.692 44.413 45.100 0.009 0.000 0.974 64 G HN 0.922 nan 8.290 nan 0.000 0.484 65 S N -1.317 114.475 115.700 0.152 0.000 2.625 65 S HA 0.942 5.419 4.470 0.012 0.000 0.271 65 S C -0.148 174.591 174.600 0.232 0.000 1.161 65 S CA 0.493 58.780 58.200 0.145 0.000 0.820 65 S CB 1.608 64.846 63.200 0.062 0.000 1.137 65 S HN 2.423 nan 8.310 nan 0.000 0.470 66 G N 0.848 109.723 108.800 0.125 0.000 2.347 66 G HA2 0.420 4.387 3.960 0.012 0.000 0.477 66 G HA3 0.420 4.387 3.960 0.012 0.000 0.477 66 G C -1.062 173.750 174.900 -0.146 0.000 1.349 66 G CA 0.056 45.121 45.100 -0.058 0.000 1.000 66 G HN 1.802 nan 8.290 nan 0.000 0.605 67 S N -1.181 114.228 115.700 -0.487 0.000 2.547 67 S HA 0.927 5.404 4.470 0.012 0.000 0.270 67 S C 0.965 175.307 174.600 -0.429 0.000 1.150 67 S CA 0.682 58.700 58.200 -0.302 0.000 0.850 67 S CB 1.401 64.540 63.200 -0.102 0.000 1.118 67 S HN 3.006 nan 8.310 nan 0.000 0.461 68 G N 1.964 110.689 108.800 -0.124 0.000 3.274 68 G HA2 -0.366 3.602 3.960 0.012 0.000 0.313 68 G HA3 -0.366 3.602 3.960 0.012 0.000 0.313 68 G C 0.875 175.770 174.900 -0.008 0.000 1.295 68 G CA 1.544 46.622 45.100 -0.037 0.000 1.004 68 G HN 2.295 nan 8.290 nan 0.000 0.614 69 T N -2.066 112.403 114.554 -0.141 0.000 3.040 69 T HA 0.483 4.841 4.350 0.012 0.000 0.266 69 T C -0.049 174.577 174.700 -0.124 0.000 1.005 69 T CA 1.192 63.282 62.100 -0.016 0.000 0.906 69 T CB 0.763 69.636 68.868 0.009 0.000 1.082 69 T HN 0.760 nan 8.240 nan 0.000 0.531 70 D N 0.269 120.363 120.400 -0.510 0.000 2.620 70 D HA 0.561 5.208 4.640 0.012 0.000 0.252 70 D C -1.408 174.479 176.300 -0.689 0.000 1.207 70 D CA -0.704 53.072 54.000 -0.373 0.000 0.884 70 D CB 0.917 41.591 40.800 -0.210 0.000 1.262 70 D HN 0.179 nan 8.370 nan 0.000 0.552 71 F N 0.978 120.996 119.950 0.113 0.000 2.603 71 F HA 0.656 5.189 4.527 0.011 0.000 0.317 71 F C 0.163 176.135 175.800 0.287 0.000 1.066 71 F CA -0.648 57.470 58.000 0.197 0.000 0.941 71 F CB 2.755 41.886 39.000 0.218 0.000 1.291 71 F HN 0.028 nan 8.300 nan 0.000 0.472 72 T N 2.446 117.291 114.554 0.485 0.000 2.952 72 T HA 0.514 4.871 4.350 0.012 0.000 0.305 72 T C -1.669 173.063 174.700 0.053 0.000 1.064 72 T CA -0.495 61.770 62.100 0.274 0.000 1.008 72 T CB 1.947 70.874 68.868 0.099 0.000 1.078 72 T HN 0.487 nan 8.240 nan 0.000 0.459 73 L N 2.657 123.625 121.223 -0.426 0.000 2.309 73 L HA 0.810 5.157 4.340 0.012 0.000 0.282 73 L C -0.629 175.985 176.870 -0.427 0.000 1.036 73 L CA -0.236 54.141 54.840 -0.772 0.000 0.806 73 L CB 1.036 42.094 42.059 -1.668 0.000 1.220 73 L HN 0.482 nan 8.230 nan 0.000 0.429 74 K N 4.416 124.635 120.400 -0.302 0.000 2.328 74 K HA 0.717 5.044 4.320 0.012 0.000 0.246 74 K C -1.420 175.003 176.600 -0.296 0.000 0.955 74 K CA -0.233 55.906 56.287 -0.246 0.000 0.817 74 K CB 1.928 34.331 32.500 -0.162 0.000 1.208 74 K HN 0.559 nan 8.250 nan 0.000 0.432 75 I N 2.084 122.446 120.570 -0.347 0.000 2.439 75 I HA 0.116 4.293 4.170 0.012 0.000 0.285 75 I C 0.961 176.896 176.117 -0.303 0.000 1.021 75 I CA -0.393 60.620 61.300 -0.479 0.000 1.091 75 I CB 2.066 39.688 38.000 -0.630 0.000 1.242 75 I HN 0.784 nan 8.210 nan 0.000 0.439 76 S N 5.652 121.202 115.700 -0.251 0.000 2.355 76 S HA 0.067 4.544 4.470 0.012 0.000 0.222 76 S C 0.973 175.488 174.600 -0.142 0.000 1.031 76 S CA 0.668 58.772 58.200 -0.160 0.000 0.993 76 S CB 0.040 63.168 63.200 -0.120 0.000 0.859 76 S HN 0.635 nan 8.310 nan 0.000 0.453 77 R N 0.606 121.011 120.500 -0.158 0.000 2.483 77 R HA 0.568 4.916 4.340 0.012 0.000 0.303 77 R C -1.706 174.505 176.300 -0.148 0.000 0.987 77 R CA -0.499 55.529 56.100 -0.121 0.000 0.881 77 R CB 2.251 32.502 30.300 -0.081 0.000 1.177 77 R HN 0.115 nan 8.270 nan 0.000 0.451 78 V N 3.298 123.138 119.914 -0.124 0.000 2.572 78 V HA 0.091 4.219 4.120 0.012 0.000 0.291 78 V C 0.412 176.478 176.094 -0.046 0.000 1.039 78 V CA 0.305 62.543 62.300 -0.105 0.000 1.055 78 V CB 1.163 32.942 31.823 -0.073 0.000 0.969 78 V HN 0.726 nan 8.190 nan 0.000 0.482 79 E N 2.240 122.432 120.200 -0.014 0.000 2.281 79 E HA 0.626 4.983 4.350 0.012 0.000 0.262 79 E C 1.020 177.651 176.600 0.052 0.000 0.933 79 E CA -0.251 56.161 56.400 0.021 0.000 0.809 79 E CB 1.747 31.466 29.700 0.031 0.000 1.242 79 E HN 0.637 nan 8.360 nan 0.000 0.418 80 A N 1.413 124.259 122.820 0.044 0.000 1.940 80 A HA -0.304 4.024 4.320 0.012 0.000 0.221 80 A C 1.582 179.209 177.584 0.073 0.000 1.190 80 A CA 2.236 54.302 52.037 0.048 0.000 0.647 80 A CB -0.709 18.311 19.000 0.032 0.000 0.821 80 A HN 0.674 nan 8.150 nan 0.000 0.457 81 E N 0.259 120.512 120.200 0.087 0.000 2.338 81 E HA -0.078 4.279 4.350 0.012 0.000 0.197 81 E C 0.975 177.671 176.600 0.160 0.000 1.007 81 E CA 0.988 57.452 56.400 0.105 0.000 0.849 81 E CB -0.173 29.588 29.700 0.103 0.000 0.774 81 E HN 0.581 nan 8.360 nan 0.000 0.506 82 D N 0.252 120.778 120.400 0.209 0.000 2.317 82 D HA -0.007 4.640 4.640 0.012 0.000 0.211 82 D C 0.144 176.653 176.300 0.348 0.000 0.966 82 D CA 0.297 54.509 54.000 0.355 0.000 0.876 82 D CB 0.034 41.025 40.800 0.319 0.000 0.927 82 D HN 0.204 nan 8.370 nan 0.000 0.519 83 L N 0.635 121.986 121.223 0.213 0.000 2.477 83 L HA 0.397 4.744 4.340 0.012 0.000 0.272 83 L C 1.201 178.152 176.870 0.135 0.000 1.157 83 L CA 0.103 55.055 54.840 0.187 0.000 0.889 83 L CB 0.603 42.733 42.059 0.118 0.000 1.158 83 L HN 0.012 nan 8.230 nan 0.000 0.473 84 G N 2.306 111.193 108.800 0.145 0.000 2.356 84 G HA2 0.350 4.318 3.960 0.012 0.000 0.281 84 G HA3 0.350 4.318 3.960 0.012 0.000 0.281 84 G C -1.703 173.209 174.900 0.020 0.000 1.246 84 G CA -0.664 44.451 45.100 0.025 0.000 0.889 84 G HN 0.191 nan 8.290 nan 0.000 0.486 85 V N 0.935 120.808 119.914 -0.068 0.000 2.370 85 V HA 0.538 4.665 4.120 0.012 0.000 0.283 85 V C -1.097 174.912 176.094 -0.141 0.000 1.023 85 V CA -0.559 61.708 62.300 -0.055 0.000 0.857 85 V CB 0.698 32.499 31.823 -0.037 0.000 0.985 85 V HN 0.521 nan 8.190 nan 0.000 0.443 86 Y N 4.130 124.449 120.300 0.032 0.000 2.330 86 Y HA 0.619 5.175 4.550 0.011 0.000 0.336 86 Y C -0.387 175.577 175.900 0.107 0.000 1.036 86 Y CA -0.407 57.815 58.100 0.204 0.000 1.125 86 Y CB 1.369 39.986 38.460 0.262 0.000 1.194 86 Y HN 0.538 nan 8.280 nan 0.000 0.469 87 Y N 1.857 122.462 120.300 0.508 0.000 2.409 87 Y HA 0.476 5.032 4.550 0.011 0.000 0.343 87 Y C 0.209 176.320 175.900 0.351 0.000 0.973 87 Y CA -1.452 56.900 58.100 0.420 0.000 1.064 87 Y CB 1.181 39.895 38.460 0.423 0.000 1.207 87 Y HN 0.753 nan 8.280 nan 0.000 0.452 88 c N 1.611 120.268 118.600 0.095 0.000 2.422 88 c HA 0.835 5.412 4.570 0.012 0.000 0.364 88 c C -0.595 173.491 174.090 -0.008 0.000 1.251 88 c CA -1.075 54.966 56.329 -0.480 0.000 2.441 88 c CB 0.436 42.234 42.510 -1.187 0.000 2.393 88 c HN 0.819 nan 8.230 nan 0.000 0.606 89 F N 1.735 121.473 119.950 -0.353 0.000 2.635 89 F HA 0.545 5.079 4.527 0.012 0.000 0.314 89 F C -1.019 174.563 175.800 -0.363 0.000 1.119 89 F CA -0.434 57.337 58.000 -0.383 0.000 1.000 89 F CB 1.432 40.180 39.000 -0.420 0.000 1.278 89 F HN 0.893 nan 8.300 nan 0.000 0.446 90 Q N 3.689 122.746 119.800 -1.238 0.000 2.282 90 Q HA 0.716 5.063 4.340 0.012 0.000 0.260 90 Q C -0.509 174.635 176.000 -1.428 0.000 0.964 90 Q CA -0.493 54.720 55.803 -0.983 0.000 0.880 90 Q CB 1.969 30.402 28.738 -0.508 0.000 1.286 90 Q HN 0.898 nan 8.270 nan 0.000 0.445 91 G N 1.171 109.547 108.800 -0.707 0.000 4.100 91 G HA2 0.190 4.157 3.960 0.012 0.000 0.294 91 G HA3 0.190 4.157 3.960 0.012 0.000 0.294 91 G C 0.098 174.848 174.900 -0.251 0.000 1.040 91 G CA -0.121 44.752 45.100 -0.378 0.000 0.829 91 G HN 0.573 nan 8.290 nan 0.000 0.505 92 S N -0.021 115.501 115.700 -0.297 0.000 2.468 92 S HA 0.191 4.668 4.470 0.012 0.000 0.226 92 S C 0.576 174.871 174.600 -0.508 0.000 1.051 92 S CA 0.198 58.169 58.200 -0.380 0.000 0.943 92 S CB 0.124 63.020 63.200 -0.507 0.000 0.810 92 S HN 0.460 nan 8.310 nan 0.000 0.509 93 H N 0.294 119.304 119.070 -0.100 0.000 2.573 93 H HA 0.516 5.079 4.556 0.012 0.000 0.351 93 H C -0.815 174.458 175.328 -0.093 0.000 1.163 93 H CA -0.648 55.351 56.048 -0.080 0.000 1.205 93 H CB 1.203 30.925 29.762 -0.067 0.000 1.605 93 H HN -0.069 nan 8.280 nan 0.000 0.525 94 V N 4.849 124.805 119.914 0.070 0.000 2.383 94 V HA 0.185 4.312 4.120 0.012 0.000 0.275 94 V C -1.513 174.593 176.094 0.021 0.000 1.036 94 V CA -1.181 61.132 62.300 0.021 0.000 0.889 94 V CB 0.886 32.716 31.823 0.012 0.000 0.985 94 V HN 0.658 nan 8.190 nan 0.000 0.459 95 P HA 0.447 nan 4.420 nan 0.000 0.279 95 P C -0.805 176.477 177.300 -0.029 0.000 1.252 95 P CA -0.665 62.437 63.100 0.003 0.000 0.811 95 P CB 1.079 32.789 31.700 0.016 0.000 1.035 96 L N 1.287 122.491 121.223 -0.032 0.000 2.367 96 L HA 0.339 4.686 4.340 0.012 0.000 0.275 96 L C 0.845 177.653 176.870 -0.104 0.000 1.129 96 L CA -0.059 54.701 54.840 -0.134 0.000 0.839 96 L CB 0.288 42.367 42.059 0.032 0.000 1.133 96 L HN 0.537 nan 8.230 nan 0.000 0.453 97 T N -0.753 113.612 114.554 -0.315 0.000 2.861 97 T HA 0.638 4.996 4.350 0.012 0.000 0.287 97 T C -0.604 173.976 174.700 -0.200 0.000 1.003 97 T CA -0.666 61.362 62.100 -0.121 0.000 0.977 97 T CB 1.283 70.112 68.868 -0.065 0.000 0.996 97 T HN 0.127 nan 8.240 nan 0.000 0.448 98 F N 1.131 121.149 119.950 0.115 0.000 2.399 98 F HA 0.674 5.207 4.527 0.010 0.000 0.328 98 F C 1.427 177.315 175.800 0.146 0.000 1.084 98 F CA -0.421 57.688 58.000 0.182 0.000 1.053 98 F CB 1.082 40.173 39.000 0.151 0.000 1.209 98 F HN 0.980 nan 8.300 nan 0.000 0.502 99 G N 0.235 109.243 108.800 0.348 0.000 2.684 99 G HA2 0.355 4.322 3.960 0.012 0.000 0.255 99 G HA3 0.355 4.322 3.960 0.012 0.000 0.255 99 G C 0.749 175.855 174.900 0.343 0.000 1.219 99 G CA -0.104 45.147 45.100 0.253 0.000 0.901 99 G HN 0.897 nan 8.290 nan 0.000 0.548 100 A N -1.043 121.898 122.820 0.202 0.000 2.121 100 A HA 0.485 4.812 4.320 0.012 0.000 0.218 100 A C 1.505 179.130 177.584 0.069 0.000 1.154 100 A CA 1.574 53.710 52.037 0.166 0.000 0.679 100 A CB -0.856 18.200 19.000 0.093 0.000 0.795 100 A HN 2.585 nan 8.150 nan 0.000 0.458 101 G N -2.389 106.341 108.800 -0.117 0.000 2.911 101 G HA2 0.118 4.085 3.960 0.012 0.000 0.686 101 G HA3 0.118 4.085 3.960 0.012 0.000 0.686 101 G C -0.518 174.254 174.900 -0.213 0.000 1.136 101 G CA -0.333 44.411 45.100 -0.594 0.000 0.764 101 G HN 0.573 nan 8.290 nan 0.000 0.626 102 T N 3.085 117.566 114.554 -0.122 0.000 2.833 102 T HA 0.455 4.812 4.350 0.012 0.000 0.297 102 T C 0.395 175.156 174.700 0.101 0.000 1.015 102 T CA -0.622 61.505 62.100 0.045 0.000 0.963 102 T CB 1.044 69.997 68.868 0.142 0.000 0.955 102 T HN 0.590 nan 8.240 nan 0.000 0.449 103 K N 2.791 123.233 120.400 0.070 0.000 2.338 103 K HA 0.257 4.584 4.320 0.012 0.000 0.290 103 K C -0.351 176.339 176.600 0.150 0.000 1.069 103 K CA -0.602 55.748 56.287 0.107 0.000 0.941 103 K CB 0.504 33.051 32.500 0.078 0.000 1.023 103 K HN 0.311 nan 8.250 nan 0.000 0.477 104 L N 4.077 125.437 121.223 0.228 0.000 2.261 104 L HA 0.139 4.486 4.340 0.012 0.000 0.289 104 L C -0.085 176.892 176.870 0.177 0.000 1.059 104 L CA 0.736 55.699 54.840 0.205 0.000 0.816 104 L CB 0.253 42.494 42.059 0.304 0.000 1.191 104 L HN 0.662 nan 8.230 nan 0.000 0.431 105 E N 3.235 123.527 120.200 0.153 0.000 3.508 105 E HA 0.527 4.884 4.350 0.012 0.000 0.199 105 E C -0.868 175.822 176.600 0.151 0.000 0.811 105 E CA -1.006 55.496 56.400 0.170 0.000 1.314 105 E CB 0.973 30.818 29.700 0.241 0.000 1.856 105 E HN 0.368 nan 8.360 nan 0.000 0.373 106 K N 0.425 120.846 120.400 0.035 0.000 2.464 106 K HA 0.477 4.804 4.320 0.012 0.000 0.253 106 K C -1.248 175.209 176.600 -0.238 0.000 0.933 106 K CA -0.520 55.757 56.287 -0.017 0.000 0.801 106 K CB 2.330 34.863 32.500 0.054 0.000 1.271 106 K HN 0.371 nan 8.250 nan 0.000 0.430 107 R N 0.076 120.244 120.500 -0.553 0.000 2.810 107 R HA 0.688 5.035 4.340 0.012 0.000 0.266 107 R C -1.136 174.985 176.300 -0.298 0.000 1.061 107 R CA -1.142 54.693 56.100 -0.441 0.000 0.943 107 R CB 0.679 30.676 30.300 -0.505 0.000 1.237 107 R HN 0.503 nan 8.270 nan 0.000 0.459 108 A N 1.057 123.803 122.820 -0.123 0.000 2.498 108 A HA 0.159 4.486 4.320 0.012 0.000 0.239 108 A C -0.524 177.138 177.584 0.130 0.000 1.068 108 A CA -0.043 52.005 52.037 0.018 0.000 0.766 108 A CB -0.235 18.778 19.000 0.022 0.000 1.003 108 A HN 0.640 nan 8.150 nan 0.000 0.497 109 D N 0.367 120.910 120.400 0.240 0.000 2.478 109 D HA 0.399 5.046 4.640 0.012 0.000 0.234 109 D C 0.156 176.626 176.300 0.285 0.000 1.154 109 D CA 1.730 55.937 54.000 0.345 0.000 0.874 109 D CB 0.667 41.611 40.800 0.241 0.000 1.198 109 D HN 0.785 nan 8.370 nan 0.000 0.455 110 A N 1.014 124.056 122.820 0.370 0.000 2.408 110 A HA 0.659 4.986 4.320 0.012 0.000 0.295 110 A C -0.428 177.311 177.584 0.259 0.000 1.040 110 A CA -0.664 51.532 52.037 0.265 0.000 0.707 110 A CB 1.350 20.485 19.000 0.225 0.000 1.235 110 A HN 0.549 nan 8.150 nan 0.000 0.418 111 A N 4.085 127.008 122.820 0.172 0.000 2.425 111 A HA 0.694 5.022 4.320 0.012 0.000 0.249 111 A C -2.211 175.395 177.584 0.037 0.000 1.084 111 A CA -1.207 50.880 52.037 0.084 0.000 0.781 111 A CB -0.391 18.665 19.000 0.094 0.000 1.019 111 A HN 0.590 nan 8.150 nan 0.000 0.490 112 P HA 0.154 nan 4.420 nan 0.000 0.271 112 P C -0.424 176.911 177.300 0.057 0.000 1.218 112 P CA 0.160 63.289 63.100 0.048 0.000 0.780 112 P CB 0.432 32.036 31.700 -0.161 0.000 0.901 113 T N 2.163 116.782 114.554 0.108 0.000 2.728 113 T HA 0.312 4.669 4.350 0.012 0.000 0.296 113 T C 0.141 174.900 174.700 0.098 0.000 0.940 113 T CA -0.313 61.838 62.100 0.085 0.000 1.013 113 T CB 0.283 69.203 68.868 0.087 0.000 0.912 113 T HN 0.084 nan 8.240 nan 0.000 0.484 114 V N 3.479 123.427 119.914 0.056 0.000 2.435 114 V HA 0.587 4.715 4.120 0.012 0.000 0.290 114 V C 0.063 176.180 176.094 0.037 0.000 1.030 114 V CA -0.678 61.648 62.300 0.044 0.000 0.881 114 V CB 1.763 33.571 31.823 -0.025 0.000 0.983 114 V HN 0.912 nan 8.190 nan 0.000 0.445 115 S N 4.878 120.623 115.700 0.076 0.000 2.557 115 S HA 0.660 5.137 4.470 0.012 0.000 0.291 115 S C -0.665 173.852 174.600 -0.137 0.000 1.116 115 S CA -0.377 57.803 58.200 -0.032 0.000 0.992 115 S CB 1.770 65.079 63.200 0.182 0.000 1.028 115 S HN 0.688 nan 8.310 nan 0.000 0.484 116 I N 3.153 123.514 120.570 -0.349 0.000 2.441 116 I HA 0.619 4.797 4.170 0.012 0.000 0.295 116 I C -1.815 173.991 176.117 -0.520 0.000 0.994 116 I CA -1.026 60.159 61.300 -0.191 0.000 1.144 116 I CB 0.778 38.820 38.000 0.071 0.000 1.314 116 I HN 0.541 nan 8.210 nan 0.000 0.445 117 F N 7.458 127.476 119.950 0.114 0.000 2.507 117 F HA 0.521 5.055 4.527 0.011 0.000 0.328 117 F C -2.259 173.468 175.800 -0.122 0.000 1.136 117 F CA -2.242 55.746 58.000 -0.019 0.000 0.930 117 F CB 1.289 40.293 39.000 0.007 0.000 1.166 117 F HN 0.274 nan 8.300 nan 0.000 0.436 118 P HA 0.167 nan 4.420 nan 0.000 0.272 118 P C -2.542 174.611 177.300 -0.246 0.000 1.230 118 P CA -1.130 61.651 63.100 -0.533 0.000 0.788 118 P CB -0.012 31.162 31.700 -0.875 0.000 0.949 119 P HA -0.018 nan 4.420 nan 0.000 0.265 119 P C 0.027 177.212 177.300 -0.190 0.000 1.187 119 P CA 0.347 63.259 63.100 -0.313 0.000 0.766 119 P CB 0.050 31.417 31.700 -0.556 0.000 0.820 120 S N 0.694 116.312 115.700 -0.136 0.000 2.593 120 S HA 0.057 4.534 4.470 0.012 0.000 0.269 120 S C 1.609 176.165 174.600 -0.075 0.000 1.334 120 S CA 0.089 58.236 58.200 -0.088 0.000 1.015 120 S CB 0.745 63.901 63.200 -0.073 0.000 0.912 120 S HN 0.431 nan 8.310 nan 0.000 0.541 121 S N 1.004 116.677 115.700 -0.046 0.000 2.383 121 S HA -0.168 4.309 4.470 0.012 0.000 0.229 121 S C 1.579 176.160 174.600 -0.032 0.000 1.030 121 S CA 1.773 59.956 58.200 -0.029 0.000 1.002 121 S CB -0.834 62.356 63.200 -0.016 0.000 0.829 121 S HN 0.802 nan 8.310 nan 0.000 0.467 122 E N 1.052 121.229 120.200 -0.037 0.000 2.058 122 E HA -0.177 4.181 4.350 0.012 0.000 0.194 122 E C 2.202 178.775 176.600 -0.044 0.000 0.997 122 E CA 1.567 57.946 56.400 -0.036 0.000 0.801 122 E CB -0.355 29.323 29.700 -0.037 0.000 0.746 122 E HN 0.681 nan 8.360 nan 0.000 0.450 123 Q N 0.059 119.822 119.800 -0.063 0.000 2.079 123 Q HA -0.111 4.236 4.340 0.012 0.000 0.200 123 Q C 2.132 178.091 176.000 -0.069 0.000 0.974 123 Q CA 0.943 56.702 55.803 -0.075 0.000 0.840 123 Q CB -0.046 28.628 28.738 -0.107 0.000 0.898 123 Q HN 0.276 nan 8.270 nan 0.000 0.430 124 L N -0.025 121.155 121.223 -0.070 0.000 2.042 124 L HA -0.209 4.138 4.340 0.012 0.000 0.210 124 L C 2.496 179.356 176.870 -0.015 0.000 1.076 124 L CA 1.599 56.414 54.840 -0.042 0.000 0.749 124 L CB -0.682 41.365 42.059 -0.020 0.000 0.893 124 L HN 0.271 nan 8.230 nan 0.000 0.432 125 T N -0.648 113.896 114.554 -0.016 0.000 2.699 125 T HA -0.188 4.169 4.350 0.012 0.000 0.268 125 T C 1.721 176.415 174.700 -0.010 0.000 1.036 125 T CA 1.822 63.917 62.100 -0.008 0.000 1.147 125 T CB -0.275 68.587 68.868 -0.011 0.000 0.862 125 T HN 0.523 nan 8.240 nan 0.000 0.446 126 S N -0.076 115.613 115.700 -0.019 0.000 2.660 126 S HA 0.468 4.946 4.470 0.012 0.000 0.227 126 S C 1.580 176.170 174.600 -0.017 0.000 0.948 126 S CA 0.305 58.494 58.200 -0.018 0.000 0.948 126 S CB 0.140 63.327 63.200 -0.022 0.000 0.779 126 S HN 0.734 nan 8.310 nan 0.000 0.487 127 G N -0.186 108.605 108.800 -0.015 0.000 2.175 127 G HA2 -0.073 3.894 3.960 0.012 0.000 0.244 127 G HA3 -0.073 3.894 3.960 0.012 0.000 0.244 127 G C 0.293 175.182 174.900 -0.017 0.000 0.982 127 G CA -0.356 44.740 45.100 -0.008 0.000 0.641 127 G HN 1.102 nan 8.290 nan 0.000 0.527 128 G N -0.840 107.936 108.800 -0.041 0.000 2.489 128 G HA2 0.850 4.817 3.960 0.012 0.000 0.327 128 G HA3 0.850 4.817 3.960 0.012 0.000 0.327 128 G C -0.342 174.488 174.900 -0.116 0.000 1.189 128 G CA -0.081 44.980 45.100 -0.066 0.000 0.962 128 G HN 1.645 nan 8.290 nan 0.000 0.486 129 A N 0.728 123.454 122.820 -0.156 0.000 2.651 129 A HA 0.680 5.007 4.320 0.012 0.000 0.290 129 A C -0.236 177.164 177.584 -0.307 0.000 1.185 129 A CA -0.431 51.421 52.037 -0.308 0.000 0.746 129 A CB 0.928 19.700 19.000 -0.379 0.000 1.213 129 A HN 0.643 nan 8.150 nan 0.000 0.429 130 S N 0.752 116.277 115.700 -0.292 0.000 2.489 130 S HA 0.617 5.094 4.470 0.012 0.000 0.291 130 S C -0.062 174.372 174.600 -0.276 0.000 1.151 130 S CA -0.471 57.571 58.200 -0.263 0.000 1.082 130 S CB 1.492 64.577 63.200 -0.192 0.000 1.019 130 S HN 0.619 nan 8.310 nan 0.000 0.492 131 V N 3.752 123.489 119.914 -0.294 0.000 2.417 131 V HA 0.509 4.636 4.120 0.012 0.000 0.291 131 V C -0.277 175.780 176.094 -0.063 0.000 1.024 131 V CA -0.682 61.530 62.300 -0.146 0.000 0.861 131 V CB 1.486 33.251 31.823 -0.096 0.000 0.985 131 V HN 0.653 nan 8.190 nan 0.000 0.436 132 V N 3.431 123.434 119.914 0.148 0.000 2.581 132 V HA 0.492 4.619 4.120 0.012 0.000 0.303 132 V C -0.283 175.956 176.094 0.242 0.000 1.041 132 V CA -0.492 61.870 62.300 0.103 0.000 0.907 132 V CB 1.880 33.614 31.823 -0.148 0.000 0.994 132 V HN 1.009 nan 8.190 nan 0.000 0.442 133 c N 5.673 124.345 118.600 0.120 0.000 2.346 133 c HA 0.683 5.260 4.570 0.012 0.000 0.326 133 c C -0.567 173.440 174.090 -0.139 0.000 1.224 133 c CA -0.787 55.542 56.329 0.000 0.000 1.408 133 c CB -0.389 42.035 42.510 -0.143 0.000 2.089 133 c HN 0.744 nan 8.230 nan 0.000 0.456 134 F N 5.830 125.903 119.950 0.206 0.000 2.408 134 F HA 0.611 5.146 4.527 0.013 0.000 0.344 134 F C 0.041 175.912 175.800 0.118 0.000 1.112 134 F CA -0.598 57.501 58.000 0.165 0.000 1.096 134 F CB 1.099 40.226 39.000 0.211 0.000 1.129 134 F HN 0.268 nan 8.300 nan 0.000 0.486 135 L N 4.756 126.169 121.223 0.316 0.000 2.353 135 L HA 0.408 4.755 4.340 0.012 0.000 0.270 135 L C -0.708 176.424 176.870 0.437 0.000 1.003 135 L CA -0.370 54.628 54.840 0.264 0.000 0.862 135 L CB 0.652 42.784 42.059 0.122 0.000 1.221 135 L HN 0.481 nan 8.230 nan 0.000 0.430 136 N N 2.102 121.006 118.700 0.339 0.000 2.361 136 N HA 0.363 5.110 4.740 0.012 0.000 0.302 136 N C -0.380 175.261 175.510 0.219 0.000 1.074 136 N CA -0.833 52.366 53.050 0.248 0.000 0.850 136 N CB 1.499 40.072 38.487 0.143 0.000 1.228 136 N HN 0.441 nan 8.380 nan 0.000 0.491 137 N N -0.143 118.599 118.700 0.070 0.000 2.696 137 N HA -0.214 4.533 4.740 0.012 0.000 0.256 137 N C -1.231 174.341 175.510 0.104 0.000 1.031 137 N CA 0.633 53.694 53.050 0.018 0.000 0.730 137 N CB -1.666 36.842 38.487 0.035 0.000 0.894 137 N HN 0.468 nan 8.380 nan 0.000 0.544 138 F N -2.054 117.956 119.950 0.101 0.000 2.483 138 F HA 0.813 5.347 4.527 0.011 0.000 0.329 138 F C -0.116 175.866 175.800 0.303 0.000 1.064 138 F CA -1.430 56.603 58.000 0.054 0.000 0.986 138 F CB 1.194 40.035 39.000 -0.265 0.000 1.218 138 F HN 0.034 nan 8.300 nan 0.000 0.484 139 Y N 2.755 123.302 120.300 0.412 0.000 2.441 139 Y HA 0.517 5.075 4.550 0.014 0.000 0.334 139 Y C -2.863 173.346 175.900 0.515 0.000 1.061 139 Y CA -2.380 55.987 58.100 0.445 0.000 1.032 139 Y CB 2.569 41.190 38.460 0.268 0.000 1.266 139 Y HN 0.496 nan 8.280 nan 0.000 0.441 140 P HA 0.158 nan 4.420 nan 0.000 0.282 140 P C -0.443 176.817 177.300 -0.067 0.000 1.287 140 P CA -0.272 62.348 63.100 -0.799 0.000 0.792 140 P CB 1.016 32.305 31.700 -0.685 0.000 1.163 141 K N -0.864 119.308 120.400 -0.381 0.000 2.439 141 K HA 0.004 4.331 4.320 0.012 0.000 0.197 141 K C -0.258 176.362 176.600 0.033 0.000 1.041 141 K CA 0.711 56.774 56.287 -0.373 0.000 0.970 141 K CB -0.460 31.273 32.500 -1.278 0.000 0.773 141 K HN 0.259 nan 8.250 nan 0.000 0.479 142 D N 1.996 122.378 120.400 -0.030 0.000 2.339 142 D HA 0.164 4.811 4.640 0.012 0.000 0.256 142 D C -0.500 175.834 176.300 0.058 0.000 1.214 142 D CA 0.261 54.247 54.000 -0.023 0.000 0.877 142 D CB 1.135 41.877 40.800 -0.096 0.000 1.111 142 D HN 0.237 nan 8.370 nan 0.000 0.478 143 I N 1.979 122.575 120.570 0.043 0.000 2.722 143 I HA 0.161 4.338 4.170 0.012 0.000 0.295 143 I C -1.237 174.879 176.117 -0.002 0.000 1.161 143 I CA -0.780 60.504 61.300 -0.026 0.000 1.032 143 I CB 2.350 40.173 38.000 -0.295 0.000 1.244 143 I HN 0.045 nan 8.210 nan 0.000 0.421 144 N N 6.619 125.301 118.700 -0.030 0.000 2.501 144 N HA 0.284 5.031 4.740 0.012 0.000 0.245 144 N C -1.593 173.889 175.510 -0.047 0.000 0.974 144 N CA -0.114 52.926 53.050 -0.016 0.000 0.941 144 N CB 1.677 40.151 38.487 -0.022 0.000 1.122 144 N HN 0.401 nan 8.380 nan 0.000 0.507 145 V N 3.894 123.791 119.914 -0.030 0.000 2.427 145 V HA 0.488 4.616 4.120 0.012 0.000 0.286 145 V C -0.584 175.454 176.094 -0.093 0.000 1.034 145 V CA -0.365 61.874 62.300 -0.102 0.000 0.893 145 V CB 0.824 32.577 31.823 -0.117 0.000 0.982 145 V HN 0.512 nan 8.190 nan 0.000 0.452 146 K N 5.388 125.685 120.400 -0.171 0.000 2.427 146 K HA 0.435 4.762 4.320 0.012 0.000 0.252 146 K C -1.771 174.696 176.600 -0.221 0.000 0.931 146 K CA -0.393 55.831 56.287 -0.105 0.000 0.793 146 K CB 2.184 34.652 32.500 -0.053 0.000 1.211 146 K HN 0.675 nan 8.250 nan 0.000 0.426 147 W N 2.681 123.977 121.300 -0.007 0.000 2.390 147 W HA 0.350 5.015 4.660 0.008 0.000 0.312 147 W C -0.067 176.437 176.519 -0.026 0.000 1.123 147 W CA -0.452 56.890 57.345 -0.006 0.000 1.202 147 W CB 1.203 30.667 29.460 0.007 0.000 1.251 147 W HN 0.133 nan 8.180 nan 0.000 0.511 148 K N 4.849 125.376 120.400 0.212 0.000 2.426 148 K HA 0.573 4.900 4.320 0.012 0.000 0.254 148 K C -0.976 175.628 176.600 0.005 0.000 0.936 148 K CA -0.814 55.514 56.287 0.068 0.000 0.801 148 K CB 2.096 34.593 32.500 -0.005 0.000 1.139 148 K HN 0.366 nan 8.250 nan 0.000 0.424 149 I N 2.625 123.132 120.570 -0.104 0.000 2.418 149 I HA 0.109 4.286 4.170 0.012 0.000 0.287 149 I C -0.582 175.375 176.117 -0.267 0.000 1.008 149 I CA -0.634 60.470 61.300 -0.328 0.000 1.104 149 I CB 1.678 39.427 38.000 -0.418 0.000 1.264 149 I HN 0.640 nan 8.210 nan 0.000 0.438 150 D N 5.707 125.941 120.400 -0.276 0.000 2.686 150 D HA -0.206 4.441 4.640 0.012 0.000 0.235 150 D C 1.135 177.380 176.300 -0.092 0.000 1.160 150 D CA 1.679 55.594 54.000 -0.141 0.000 0.645 150 D CB -0.795 39.979 40.800 -0.042 0.000 1.039 150 D HN 1.142 nan 8.370 nan 0.000 0.423 151 G N -1.081 107.661 108.800 -0.096 0.000 2.417 151 G HA2 -0.324 3.644 3.960 0.012 0.000 0.233 151 G HA3 -0.324 3.644 3.960 0.012 0.000 0.233 151 G C 0.414 175.286 174.900 -0.047 0.000 1.103 151 G CA 0.873 45.937 45.100 -0.061 0.000 0.647 151 G HN 1.345 nan 8.290 nan 0.000 0.512 152 S N 0.715 116.386 115.700 -0.049 0.000 2.586 152 S HA 0.614 5.091 4.470 0.012 0.000 0.274 152 S C 0.043 174.630 174.600 -0.022 0.000 1.281 152 S CA 0.365 58.545 58.200 -0.032 0.000 1.035 152 S CB 2.248 65.432 63.200 -0.028 0.000 0.962 152 S HN 0.643 nan 8.310 nan 0.000 0.512 153 E N 1.171 121.370 120.200 -0.001 0.000 2.442 153 E HA 0.067 4.424 4.350 0.012 0.000 0.262 153 E C -0.218 176.401 176.600 0.032 0.000 1.004 153 E CA -0.023 56.392 56.400 0.026 0.000 0.928 153 E CB 0.492 30.206 29.700 0.025 0.000 0.937 153 E HN 0.478 nan 8.360 nan 0.000 0.446 154 R N 3.095 123.641 120.500 0.076 0.000 2.502 154 R HA 0.123 4.471 4.340 0.012 0.000 0.300 154 R C -0.120 176.231 176.300 0.085 0.000 0.984 154 R CA -0.141 55.994 56.100 0.059 0.000 0.882 154 R CB 1.184 31.507 30.300 0.039 0.000 1.180 154 R HN 0.746 nan 8.270 nan 0.000 0.444 155 Q N 1.186 121.015 119.800 0.048 0.000 2.387 155 Q HA 0.144 4.491 4.340 0.012 0.000 0.212 155 Q C -0.006 176.011 176.000 0.029 0.000 0.925 155 Q CA 0.427 56.262 55.803 0.055 0.000 0.901 155 Q CB 0.432 29.197 28.738 0.044 0.000 1.020 155 Q HN 0.563 nan 8.270 nan 0.000 0.545 156 N N 0.186 118.889 118.700 0.004 0.000 2.518 156 N HA 0.207 4.955 4.740 0.012 0.000 0.266 156 N C 0.261 175.745 175.510 -0.044 0.000 1.196 156 N CA 0.436 53.479 53.050 -0.011 0.000 0.947 156 N CB 0.745 39.227 38.487 -0.009 0.000 1.098 156 N HN 0.379 nan 8.380 nan 0.000 0.450 157 G N 0.175 108.947 108.800 -0.046 0.000 2.143 157 G HA2 -0.241 3.726 3.960 0.012 0.000 0.248 157 G HA3 -0.241 3.726 3.960 0.012 0.000 0.248 157 G C -0.212 174.614 174.900 -0.123 0.000 0.991 157 G CA -0.205 44.848 45.100 -0.080 0.000 0.689 157 G HN 0.414 nan 8.290 nan 0.000 0.522 158 V N 0.792 120.654 119.914 -0.086 0.000 2.427 158 V HA 0.746 4.873 4.120 0.012 0.000 0.286 158 V C 0.530 176.605 176.094 -0.032 0.000 1.034 158 V CA -0.605 61.645 62.300 -0.083 0.000 0.893 158 V CB 1.794 33.627 31.823 0.017 0.000 0.982 158 V HN 0.298 nan 8.190 nan 0.000 0.452 159 L N 5.005 126.199 121.223 -0.049 0.000 2.385 159 L HA 0.611 4.958 4.340 0.012 0.000 0.273 159 L C -0.510 176.305 176.870 -0.092 0.000 0.990 159 L CA -0.468 54.343 54.840 -0.048 0.000 0.821 159 L CB 2.137 44.164 42.059 -0.053 0.000 1.279 159 L HN 0.597 nan 8.230 nan 0.000 0.412 160 N N 1.330 119.925 118.700 -0.175 0.000 2.314 160 N HA 0.486 5.233 4.740 0.012 0.000 0.304 160 N C -1.210 173.945 175.510 -0.591 0.000 1.073 160 N CA -0.439 52.331 53.050 -0.467 0.000 0.822 160 N CB 2.404 40.430 38.487 -0.767 0.000 1.280 160 N HN 0.390 nan 8.380 nan 0.000 0.489 161 S N 1.042 116.370 115.700 -0.620 0.000 2.571 161 S HA 0.609 5.086 4.470 0.012 0.000 0.284 161 S C -1.635 172.754 174.600 -0.351 0.000 1.128 161 S CA -0.735 57.256 58.200 -0.348 0.000 0.970 161 S CB 0.762 63.911 63.200 -0.085 0.000 1.039 161 S HN 0.401 nan 8.310 nan 0.000 0.485 162 W N 3.239 124.618 121.300 0.131 0.000 2.632 162 W HA 0.341 5.006 4.660 0.009 0.000 0.328 162 W C 0.442 177.037 176.519 0.128 0.000 1.044 162 W CA -0.791 56.645 57.345 0.151 0.000 1.225 162 W CB 1.541 31.093 29.460 0.153 0.000 1.396 162 W HN 0.741 nan 8.180 nan 0.000 0.499 163 T N -1.031 113.716 114.554 0.323 0.000 2.849 163 T HA 0.160 4.517 4.350 0.012 0.000 0.284 163 T C 0.063 174.897 174.700 0.224 0.000 1.004 163 T CA -0.579 61.645 62.100 0.207 0.000 1.021 163 T CB 1.362 70.296 68.868 0.109 0.000 1.013 163 T HN 0.132 nan 8.240 nan 0.000 0.527 164 D N 0.668 121.153 120.400 0.141 0.000 2.360 164 D HA 0.101 4.748 4.640 0.012 0.000 0.242 164 D C 0.455 176.737 176.300 -0.029 0.000 1.184 164 D CA -0.226 53.843 54.000 0.115 0.000 0.930 164 D CB 0.346 41.191 40.800 0.075 0.000 1.161 164 D HN 0.700 nan 8.370 nan 0.000 0.447 165 Q N 1.021 120.734 119.800 -0.145 0.000 2.308 165 Q HA -0.105 4.242 4.340 0.012 0.000 0.313 165 Q C -0.162 175.663 176.000 -0.291 0.000 1.075 165 Q CA 0.319 55.799 55.803 -0.539 0.000 0.995 165 Q CB 0.438 28.938 28.738 -0.397 0.000 1.107 165 Q HN 0.337 nan 8.270 nan 0.000 0.380 166 D N 2.236 122.444 120.400 -0.319 0.000 2.450 166 D HA -0.058 4.589 4.640 0.012 0.000 0.247 166 D C 0.775 176.999 176.300 -0.128 0.000 1.162 166 D CA 0.486 54.381 54.000 -0.176 0.000 0.879 166 D CB 0.970 41.672 40.800 -0.162 0.000 1.163 166 D HN 0.749 nan 8.370 nan 0.000 0.472 167 S N 3.837 119.488 115.700 -0.081 0.000 2.399 167 S HA -0.222 4.256 4.470 0.012 0.000 0.231 167 S C 1.716 176.282 174.600 -0.056 0.000 1.022 167 S CA 0.969 59.135 58.200 -0.058 0.000 0.983 167 S CB 0.079 63.258 63.200 -0.036 0.000 0.803 167 S HN 0.576 nan 8.310 nan 0.000 0.480 168 K N 2.116 122.481 120.400 -0.058 0.000 1.995 168 K HA -0.085 4.242 4.320 0.012 0.000 0.207 168 K C 1.448 178.012 176.600 -0.060 0.000 1.041 168 K CA 1.677 57.934 56.287 -0.050 0.000 0.942 168 K CB -0.152 32.323 32.500 -0.042 0.000 0.731 168 K HN 0.541 nan 8.250 nan 0.000 0.439 169 D N -1.487 118.869 120.400 -0.073 0.000 2.398 169 D HA 0.100 4.747 4.640 0.012 0.000 0.210 169 D C -0.216 176.018 176.300 -0.111 0.000 1.094 169 D CA 0.175 54.129 54.000 -0.077 0.000 0.839 169 D CB 0.643 41.409 40.800 -0.056 0.000 0.963 169 D HN 0.131 nan 8.370 nan 0.000 0.506 170 S N -0.938 114.678 115.700 -0.141 0.000 3.382 170 S HA -0.179 4.298 4.470 0.012 0.000 0.293 170 S C 0.608 175.072 174.600 -0.226 0.000 1.262 170 S CA 1.043 59.127 58.200 -0.192 0.000 0.969 170 S CB -2.533 60.555 63.200 -0.187 0.000 1.136 170 S HN 0.842 nan 8.310 nan 0.000 0.635 171 T N -1.248 113.183 114.554 -0.206 0.000 2.849 171 T HA 0.725 5.082 4.350 0.012 0.000 0.276 171 T C -0.270 174.149 174.700 -0.468 0.000 0.971 171 T CA -0.524 61.480 62.100 -0.158 0.000 0.949 171 T CB 0.854 69.679 68.868 -0.072 0.000 1.093 171 T HN 0.179 nan 8.240 nan 0.000 0.545 172 Y N -0.799 119.309 120.300 -0.320 0.000 2.509 172 Y HA 0.645 5.203 4.550 0.014 0.000 0.341 172 Y C 0.461 175.872 175.900 -0.814 0.000 1.038 172 Y CA -0.782 57.013 58.100 -0.508 0.000 1.089 172 Y CB 2.660 40.781 38.460 -0.564 0.000 1.241 172 Y HN 0.743 nan 8.280 nan 0.000 0.468 173 S N 2.837 118.421 115.700 -0.194 0.000 2.570 173 S HA 0.717 5.194 4.470 0.012 0.000 0.286 173 S C -1.329 173.441 174.600 0.283 0.000 1.099 173 S CA -0.858 57.356 58.200 0.025 0.000 0.913 173 S CB 1.814 65.051 63.200 0.061 0.000 1.085 173 S HN 0.656 nan 8.310 nan 0.000 0.480 174 M N 2.096 121.925 119.600 0.381 0.000 2.433 174 M HA 0.532 5.019 4.480 0.012 0.000 0.290 174 M C -1.512 174.895 176.300 0.178 0.000 1.173 174 M CA -0.287 55.157 55.300 0.240 0.000 0.905 174 M CB 2.084 34.884 32.600 0.333 0.000 1.692 174 M HN 0.628 nan 8.290 nan 0.000 0.462 175 S N 1.879 117.591 115.700 0.020 0.000 2.500 175 S HA 0.732 5.209 4.470 0.012 0.000 0.301 175 S C -1.431 173.086 174.600 -0.138 0.000 1.092 175 S CA -0.412 57.787 58.200 -0.001 0.000 1.030 175 S CB 1.818 65.075 63.200 0.095 0.000 1.031 175 S HN 0.700 nan 8.310 nan 0.000 0.483 176 S N 2.644 118.296 115.700 -0.080 0.000 2.594 176 S HA 0.698 5.175 4.470 0.012 0.000 0.296 176 S C -1.186 173.518 174.600 0.172 0.000 1.124 176 S CA -0.427 57.813 58.200 0.067 0.000 1.011 176 S CB 1.303 64.631 63.200 0.213 0.000 1.016 176 S HN 0.756 nan 8.310 nan 0.000 0.485 177 T N 4.666 119.244 114.554 0.040 0.000 2.812 177 T HA 0.468 4.825 4.350 0.012 0.000 0.282 177 T C -0.989 173.533 174.700 -0.296 0.000 0.990 177 T CA -0.440 61.597 62.100 -0.105 0.000 0.960 177 T CB 1.131 69.921 68.868 -0.130 0.000 0.948 177 T HN 0.495 nan 8.240 nan 0.000 0.438 178 L N 3.790 124.622 121.223 -0.652 0.000 2.276 178 L HA 0.588 4.936 4.340 0.012 0.000 0.286 178 L C -0.361 176.238 176.870 -0.452 0.000 1.024 178 L CA 0.130 54.508 54.840 -0.770 0.000 0.826 178 L CB 0.915 42.086 42.059 -1.480 0.000 1.211 178 L HN 0.559 nan 8.230 nan 0.000 0.422 179 T N 6.805 121.187 114.554 -0.286 0.000 2.758 179 T HA 0.652 5.009 4.350 0.012 0.000 0.285 179 T C -0.234 174.382 174.700 -0.139 0.000 0.981 179 T CA -0.214 61.769 62.100 -0.196 0.000 0.965 179 T CB 0.580 69.362 68.868 -0.143 0.000 0.927 179 T HN 0.474 nan 8.240 nan 0.000 0.448 180 L N 2.220 123.374 121.223 -0.114 0.000 2.323 180 L HA 0.638 4.986 4.340 0.012 0.000 0.265 180 L C 1.011 177.868 176.870 -0.021 0.000 1.012 180 L CA -1.358 53.460 54.840 -0.037 0.000 0.820 180 L CB 1.676 43.757 42.059 0.037 0.000 1.334 180 L HN 0.602 nan 8.230 nan 0.000 0.427 181 T N -2.929 111.635 114.554 0.017 0.000 2.900 181 T HA 0.077 4.434 4.350 0.012 0.000 0.307 181 T C 0.890 175.631 174.700 0.069 0.000 1.065 181 T CA -0.378 61.738 62.100 0.027 0.000 1.105 181 T CB 1.074 69.963 68.868 0.034 0.000 0.979 181 T HN 0.748 nan 8.240 nan 0.000 0.544 182 K N 0.647 121.082 120.400 0.059 0.000 2.103 182 K HA -0.184 4.143 4.320 0.012 0.000 0.207 182 K C 1.385 178.081 176.600 0.161 0.000 1.048 182 K CA 1.848 58.202 56.287 0.112 0.000 0.930 182 K CB -0.285 32.257 32.500 0.071 0.000 0.716 182 K HN 0.650 nan 8.250 nan 0.000 0.444 183 D N 0.546 121.010 120.400 0.107 0.000 2.117 183 D HA -0.183 4.465 4.640 0.012 0.000 0.197 183 D C 1.778 178.149 176.300 0.119 0.000 0.987 183 D CA 1.184 55.239 54.000 0.092 0.000 0.829 183 D CB -0.059 40.777 40.800 0.059 0.000 0.961 183 D HN 0.442 nan 8.370 nan 0.000 0.460 184 E N -0.644 119.645 120.200 0.148 0.000 2.077 184 E HA -0.235 4.122 4.350 0.012 0.000 0.193 184 E C 2.092 178.886 176.600 0.323 0.000 0.989 184 E CA 0.693 57.217 56.400 0.207 0.000 0.800 184 E CB -0.267 29.534 29.700 0.168 0.000 0.746 184 E HN 0.286 nan 8.360 nan 0.000 0.452 185 Y N 1.531 121.931 120.300 0.168 0.000 2.165 185 Y HA -0.181 4.376 4.550 0.011 0.000 0.286 185 Y C 1.504 177.554 175.900 0.250 0.000 1.155 185 Y CA 2.168 60.394 58.100 0.210 0.000 1.164 185 Y CB -0.013 38.481 38.460 0.058 0.000 0.978 185 Y HN 0.110 nan 8.280 nan 0.000 0.513 186 E N -0.521 119.718 120.200 0.065 0.000 2.502 186 E HA -0.048 4.309 4.350 0.012 0.000 0.194 186 E C 1.922 178.491 176.600 -0.052 0.000 1.062 186 E CA -0.028 56.339 56.400 -0.054 0.000 0.867 186 E CB 0.006 29.721 29.700 0.025 0.000 0.888 186 E HN 0.371 nan 8.360 nan 0.000 0.510 187 R N 0.365 120.851 120.500 -0.024 0.000 2.275 187 R HA 0.018 4.365 4.340 0.012 0.000 0.199 187 R C 0.145 176.170 176.300 -0.458 0.000 0.989 187 R CA 0.529 56.511 56.100 -0.198 0.000 1.016 187 R CB 0.330 30.523 30.300 -0.177 0.000 0.918 187 R HN 0.144 nan 8.270 nan 0.000 0.473 188 H N -2.068 116.965 119.070 -0.061 0.000 2.865 188 H HA 0.132 4.696 4.556 0.013 0.000 0.372 188 H C -0.442 174.790 175.328 -0.160 0.000 1.173 188 H CA -0.688 55.277 56.048 -0.138 0.000 1.147 188 H CB 2.083 31.721 29.762 -0.207 0.000 1.805 188 H HN -0.074 nan 8.280 nan 0.000 0.553 189 N N -0.140 118.496 118.700 -0.107 0.000 2.564 189 N HA -0.063 4.684 4.740 0.012 0.000 0.202 189 N C -0.089 175.334 175.510 -0.145 0.000 1.052 189 N CA 0.240 53.246 53.050 -0.073 0.000 0.872 189 N CB 0.796 39.252 38.487 -0.051 0.000 1.303 189 N HN 0.323 nan 8.380 nan 0.000 0.440 190 S N -0.045 115.456 115.700 -0.332 0.000 2.422 190 S HA 0.392 4.869 4.470 0.012 0.000 0.298 190 S C -1.571 172.664 174.600 -0.608 0.000 1.118 190 S CA -0.457 57.544 58.200 -0.332 0.000 1.083 190 S CB -0.179 62.898 63.200 -0.204 0.000 0.971 190 S HN 0.207 nan 8.310 nan 0.000 0.478 191 Y N 2.572 122.618 120.300 -0.423 0.000 2.350 191 Y HA 0.472 5.029 4.550 0.011 0.000 0.338 191 Y C 0.490 176.242 175.900 -0.246 0.000 0.961 191 Y CA -0.649 57.227 58.100 -0.374 0.000 1.100 191 Y CB 2.418 40.483 38.460 -0.657 0.000 1.179 191 Y HN 0.470 nan 8.280 nan 0.000 0.454 192 T N 2.377 116.986 114.554 0.092 0.000 2.921 192 T HA 0.267 4.624 4.350 0.012 0.000 0.297 192 T C -1.388 173.269 174.700 -0.073 0.000 1.013 192 T CA -0.571 61.535 62.100 0.010 0.000 0.990 192 T CB 1.130 69.969 68.868 -0.047 0.000 1.023 192 T HN 0.731 nan 8.240 nan 0.000 0.447 193 c N 3.896 122.330 118.600 -0.277 0.000 2.264 193 c HA 0.635 5.213 4.570 0.012 0.000 0.324 193 c C 0.010 173.883 174.090 -0.362 0.000 1.267 193 c CA -0.381 55.565 56.329 -0.639 0.000 1.618 193 c CB -0.771 41.312 42.510 -0.712 0.000 2.278 193 c HN 0.971 nan 8.230 nan 0.000 0.499 194 E N 3.925 123.919 120.200 -0.343 0.000 2.199 194 E HA 0.682 5.039 4.350 0.012 0.000 0.265 194 E C -1.094 175.388 176.600 -0.197 0.000 0.882 194 E CA -0.294 55.982 56.400 -0.206 0.000 0.759 194 E CB 1.809 31.425 29.700 -0.141 0.000 1.148 194 E HN 0.882 nan 8.360 nan 0.000 0.412 195 A N 3.232 125.960 122.820 -0.153 0.000 2.356 195 A HA 0.591 4.918 4.320 0.012 0.000 0.310 195 A C -0.745 176.785 177.584 -0.090 0.000 1.075 195 A CA -0.627 51.327 52.037 -0.139 0.000 0.746 195 A CB 1.727 20.621 19.000 -0.175 0.000 1.221 195 A HN 0.518 nan 8.150 nan 0.000 0.443 196 T N 2.507 117.020 114.554 -0.068 0.000 2.797 196 T HA 0.600 4.958 4.350 0.012 0.000 0.279 196 T C -0.581 174.120 174.700 0.002 0.000 0.991 196 T CA -0.211 61.870 62.100 -0.032 0.000 0.979 196 T CB 0.733 69.581 68.868 -0.034 0.000 0.943 196 T HN 0.710 nan 8.240 nan 0.000 0.444 197 H N 1.772 120.781 119.070 -0.101 0.000 2.961 197 H HA 0.264 4.827 4.556 0.011 0.000 0.371 197 H C 0.704 176.000 175.328 -0.052 0.000 1.190 197 H CA -0.801 55.186 56.048 -0.103 0.000 1.138 197 H CB 1.924 31.605 29.762 -0.134 0.000 1.816 197 H HN 0.697 nan 8.280 nan 0.000 0.551 198 K N 0.624 120.699 120.400 -0.541 0.000 2.442 198 K HA -0.095 4.232 4.320 0.012 0.000 0.198 198 K C 1.051 177.564 176.600 -0.145 0.000 1.044 198 K CA 1.893 58.001 56.287 -0.299 0.000 0.948 198 K CB -0.102 32.215 32.500 -0.304 0.000 0.762 198 K HN 0.496 nan 8.250 nan 0.000 0.472 199 T N -2.516 112.010 114.554 -0.046 0.000 3.035 199 T HA -0.012 4.345 4.350 0.012 0.000 0.268 199 T C 0.889 175.632 174.700 0.072 0.000 1.109 199 T CA 0.379 62.542 62.100 0.105 0.000 1.119 199 T CB 0.107 69.143 68.868 0.279 0.000 0.900 199 T HN 0.180 nan 8.240 nan 0.000 0.503 200 S N -0.051 115.679 115.700 0.051 0.000 2.579 200 S HA 0.482 4.960 4.470 0.012 0.000 0.272 200 S C 0.931 175.534 174.600 0.005 0.000 1.141 200 S CA -0.143 58.073 58.200 0.026 0.000 0.843 200 S CB 1.721 64.939 63.200 0.030 0.000 1.122 200 S HN 0.372 nan 8.310 nan 0.000 0.468 201 T N -0.204 114.350 114.554 -0.001 0.000 3.088 201 T HA 0.186 4.543 4.350 0.012 0.000 0.259 201 T C 0.730 175.424 174.700 -0.010 0.000 1.122 201 T CA 0.559 62.653 62.100 -0.009 0.000 1.095 201 T CB -0.401 68.462 68.868 -0.008 0.000 0.930 201 T HN 0.683 nan 8.240 nan 0.000 0.508 202 S N 2.215 117.911 115.700 -0.006 0.000 2.472 202 S HA 0.633 5.110 4.470 0.012 0.000 0.303 202 S C -2.968 171.624 174.600 -0.013 0.000 1.099 202 S CA -1.672 56.522 58.200 -0.011 0.000 1.077 202 S CB 1.512 64.707 63.200 -0.008 0.000 1.031 202 S HN 0.115 nan 8.310 nan 0.000 0.487 203 P HA 0.235 nan 4.420 nan 0.000 0.268 203 P C -0.522 176.756 177.300 -0.037 0.000 1.205 203 P CA -0.342 62.737 63.100 -0.034 0.000 0.771 203 P CB 0.372 32.045 31.700 -0.045 0.000 0.858 204 I N 2.274 122.817 120.570 -0.046 0.000 2.452 204 I HA 0.089 4.267 4.170 0.012 0.000 0.287 204 I C 0.289 176.365 176.117 -0.067 0.000 1.079 204 I CA -0.368 60.904 61.300 -0.048 0.000 1.387 204 I CB 0.693 38.663 38.000 -0.050 0.000 1.404 204 I HN 0.009 nan 8.210 nan 0.000 0.522 205 V N 7.855 127.736 119.914 -0.054 0.000 2.384 205 V HA 0.394 4.521 4.120 0.012 0.000 0.287 205 V C 0.059 176.122 176.094 -0.053 0.000 1.020 205 V CA -0.710 61.552 62.300 -0.062 0.000 0.850 205 V CB 1.499 33.293 31.823 -0.048 0.000 0.987 205 V HN 0.573 nan 8.190 nan 0.000 0.436 206 K N 3.392 123.751 120.400 -0.069 0.000 2.397 206 K HA 0.799 5.126 4.320 0.012 0.000 0.253 206 K C -0.706 175.886 176.600 -0.014 0.000 0.932 206 K CA -0.342 55.921 56.287 -0.040 0.000 0.795 206 K CB 2.405 34.871 32.500 -0.055 0.000 1.159 206 K HN 0.865 nan 8.250 nan 0.000 0.424 207 S N 1.161 116.885 115.700 0.040 0.000 2.565 207 S HA 0.776 5.254 4.470 0.012 0.000 0.269 207 S C -0.948 173.755 174.600 0.173 0.000 1.153 207 S CA -1.038 57.196 58.200 0.057 0.000 0.835 207 S CB 1.143 64.334 63.200 -0.015 0.000 1.122 207 S HN 0.515 nan 8.310 nan 0.000 0.462 208 F N -0.982 119.038 119.950 0.117 0.000 2.643 208 F HA 0.760 5.294 4.527 0.012 0.000 0.314 208 F C -1.384 174.513 175.800 0.161 0.000 1.096 208 F CA -1.063 57.005 58.000 0.114 0.000 0.953 208 F CB 1.195 40.261 39.000 0.110 0.000 1.345 208 F HN 0.503 nan 8.300 nan 0.000 0.468 209 N N 2.092 120.979 118.700 0.312 0.000 2.417 209 N HA 0.252 5.000 4.740 0.012 0.000 0.274 209 N C 0.604 176.338 175.510 0.373 0.000 0.987 209 N CA -0.617 52.557 53.050 0.207 0.000 0.912 209 N CB 2.330 40.885 38.487 0.112 0.000 1.177 209 N HN 0.857 nan 8.380 nan 0.000 0.490 210 R N 2.620 123.338 120.500 0.364 0.000 2.117 210 R HA -0.183 4.165 4.340 0.012 0.000 0.243 210 R C 1.407 177.819 176.300 0.188 0.000 1.143 210 R CA 1.656 57.959 56.100 0.340 0.000 0.968 210 R CB 0.005 30.376 30.300 0.119 0.000 0.863 210 R HN 0.604 nan 8.270 nan 0.000 0.444 211 N N 0.421 119.195 118.700 0.122 0.000 2.520 211 N HA -0.126 4.621 4.740 0.012 0.000 0.185 211 N C -0.202 175.359 175.510 0.085 0.000 1.068 211 N CA 0.827 53.925 53.050 0.079 0.000 0.911 211 N CB 0.056 38.571 38.487 0.046 0.000 0.961 211 N HN 0.410 nan 8.380 nan 0.000 0.446 212 E N 0.000 120.270 120.200 0.117 0.000 2.725 212 E HA 0.000 4.357 4.350 0.012 0.000 0.291 212 E CA 0.000 56.459 56.400 0.097 0.000 0.976 212 E CB 0.000 29.762 29.700 0.104 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440