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 3ifp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQNIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 0.000 176.290 176.300 -0.016 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 V N 2.323 122.235 119.914 -0.003 0.000 2.439 2 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 2 V C 0.292 176.383 176.094 -0.004 0.000 1.040 2 V CA -0.429 61.880 62.300 0.014 0.000 1.002 2 V CB 0.712 32.560 31.823 0.042 0.000 1.000 2 V HN 0.473 nan 8.190 nan 0.000 0.477 3 L N 7.295 128.525 121.223 0.010 0.000 2.257 3 L HA 0.501 4.841 4.340 -0.000 0.000 0.290 3 L C 0.019 176.905 176.870 0.027 0.000 1.044 3 L CA -0.012 54.839 54.840 0.018 0.000 0.810 3 L CB 0.967 43.042 42.059 0.025 0.000 1.193 3 L HN 0.516 nan 8.230 nan 0.000 0.425 4 M N 4.541 124.155 119.600 0.024 0.000 2.105 4 M HA 0.315 4.795 4.480 -0.000 0.000 0.350 4 M C -0.279 176.066 176.300 0.075 0.000 1.308 4 M CA -0.118 55.206 55.300 0.039 0.000 1.108 4 M CB 0.392 32.994 32.600 0.004 0.000 1.622 4 M HN 0.590 nan 8.290 nan 0.000 0.468 5 T N 2.220 116.825 114.554 0.085 0.000 2.809 5 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 5 T C -0.013 174.758 174.700 0.118 0.000 1.015 5 T CA -0.872 61.284 62.100 0.094 0.000 0.954 5 T CB 1.328 70.239 68.868 0.072 0.000 0.950 5 T HN 0.545 nan 8.240 nan 0.000 0.450 6 Q N 1.742 121.626 119.800 0.140 0.000 2.205 6 Q HA 0.712 5.052 4.340 -0.000 0.000 0.249 6 Q C -0.503 175.582 176.000 0.142 0.000 0.948 6 Q CA -0.873 55.037 55.803 0.179 0.000 0.895 6 Q CB 1.603 30.478 28.738 0.229 0.000 1.249 6 Q HN 0.723 nan 8.270 nan 0.000 0.458 7 T N 1.108 115.750 114.554 0.146 0.000 3.041 7 T HA 0.381 4.731 4.350 -0.000 0.000 0.321 7 T C -2.620 172.131 174.700 0.086 0.000 1.184 7 T CA -1.232 60.927 62.100 0.098 0.000 1.050 7 T CB 1.653 70.568 68.868 0.077 0.000 1.159 7 T HN 0.302 nan 8.240 nan 0.000 0.469 8 P HA 0.386 nan 4.420 nan 0.000 0.293 8 P C 0.560 177.896 177.300 0.060 0.000 1.298 8 P CA -0.634 62.494 63.100 0.046 0.000 0.757 8 P CB 0.730 32.446 31.700 0.027 0.000 1.262 9 L N -1.548 119.701 121.223 0.044 0.000 2.408 9 L HA 0.142 4.481 4.340 -0.000 0.000 0.215 9 L C 0.354 177.245 176.870 0.035 0.000 1.081 9 L CA 0.892 55.760 54.840 0.047 0.000 0.840 9 L CB -0.034 42.045 42.059 0.033 0.000 1.002 9 L HN 0.277 nan 8.230 nan 0.000 0.468 10 S N 0.649 116.362 115.700 0.021 0.000 2.526 10 S HA 0.585 5.055 4.470 -0.000 0.000 0.293 10 S C -0.873 173.743 174.600 0.027 0.000 1.092 10 S CA -0.397 57.815 58.200 0.021 0.000 0.980 10 S CB 2.859 66.050 63.200 -0.014 0.000 1.048 10 S HN 0.011 nan 8.310 nan 0.000 0.483 11 L N 3.461 124.712 121.223 0.046 0.000 2.529 11 L HA 0.509 4.849 4.340 -0.000 0.000 0.258 11 L C -3.093 173.815 176.870 0.063 0.000 1.032 11 L CA -1.877 52.986 54.840 0.039 0.000 0.899 11 L CB 1.085 43.156 42.059 0.020 0.000 1.174 11 L HN 0.300 nan 8.230 nan 0.000 0.458 12 P HA 0.363 nan 4.420 nan 0.000 0.282 12 P C -1.066 176.284 177.300 0.083 0.000 1.274 12 P CA -0.097 63.079 63.100 0.126 0.000 0.770 12 P CB 1.193 33.009 31.700 0.192 0.000 0.867 13 V N 0.561 120.515 119.914 0.067 0.000 2.823 13 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 13 V C -0.178 175.927 176.094 0.018 0.000 1.072 13 V CA -0.767 61.549 62.300 0.028 0.000 0.937 13 V CB 2.200 34.023 31.823 -0.000 0.000 1.013 13 V HN 0.262 nan 8.190 nan 0.000 0.430 14 S N 3.070 118.770 115.700 0.001 0.000 2.586 14 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 14 S C -0.039 174.550 174.600 -0.018 0.000 1.281 14 S CA -0.573 57.619 58.200 -0.013 0.000 1.035 14 S CB 0.841 64.032 63.200 -0.015 0.000 0.962 14 S HN 0.725 nan 8.310 nan 0.000 0.512 15 L N 2.704 123.915 121.223 -0.020 0.000 2.559 15 L HA 0.193 4.533 4.340 -0.000 0.000 0.274 15 L C 1.491 178.346 176.870 -0.026 0.000 1.205 15 L CA 0.605 55.432 54.840 -0.020 0.000 0.907 15 L CB -0.221 41.828 42.059 -0.018 0.000 1.153 15 L HN 1.087 nan 8.230 nan 0.000 0.490 16 G N 1.936 110.715 108.800 -0.034 0.000 2.157 16 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 16 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 16 G C -0.007 174.865 174.900 -0.046 0.000 0.982 16 G CA -0.210 44.866 45.100 -0.040 0.000 0.650 16 G HN 0.617 nan 8.290 nan 0.000 0.527 17 D N 0.501 120.873 120.400 -0.047 0.000 2.411 17 D HA 0.499 5.139 4.640 -0.000 0.000 0.251 17 D C 0.982 177.236 176.300 -0.077 0.000 1.201 17 D CA -0.073 53.897 54.000 -0.051 0.000 0.996 17 D CB 0.416 41.192 40.800 -0.040 0.000 1.101 17 D HN 0.414 nan 8.370 nan 0.000 0.504 18 Q N -0.512 119.241 119.800 -0.077 0.000 2.256 18 Q HA 0.679 5.019 4.340 -0.000 0.000 0.232 18 Q C -0.948 174.988 176.000 -0.107 0.000 0.965 18 Q CA -0.804 54.937 55.803 -0.104 0.000 0.908 18 Q CB 1.668 30.351 28.738 -0.091 0.000 1.209 18 Q HN 0.460 nan 8.270 nan 0.000 0.489 19 A N 0.956 123.690 122.820 -0.145 0.000 2.488 19 A HA 0.578 4.898 4.320 -0.000 0.000 0.295 19 A C -1.078 176.399 177.584 -0.180 0.000 1.045 19 A CA -0.510 51.439 52.037 -0.146 0.000 0.703 19 A CB 1.904 20.806 19.000 -0.162 0.000 1.271 19 A HN 0.520 nan 8.150 nan 0.000 0.400 20 S N 0.458 116.073 115.700 -0.141 0.000 2.664 20 S HA 0.852 5.322 4.470 -0.000 0.000 0.304 20 S C -0.620 173.893 174.600 -0.145 0.000 1.099 20 S CA -0.402 57.709 58.200 -0.149 0.000 1.003 20 S CB 0.936 64.083 63.200 -0.088 0.000 1.092 20 S HN 0.555 nan 8.310 nan 0.000 0.525 21 I N 1.546 122.021 120.570 -0.159 0.000 2.586 21 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 21 I C -0.476 175.694 176.117 0.088 0.000 1.147 21 I CA -0.319 60.938 61.300 -0.070 0.000 1.047 21 I CB 2.111 39.999 38.000 -0.187 0.000 1.244 21 I HN 0.483 nan 8.210 nan 0.000 0.429 22 S N 4.966 120.766 115.700 0.168 0.000 2.578 22 S HA 0.614 5.084 4.470 -0.000 0.000 0.283 22 S C -0.846 173.964 174.600 0.350 0.000 1.195 22 S CA -0.352 57.993 58.200 0.240 0.000 1.050 22 S CB 1.362 64.644 63.200 0.136 0.000 1.012 22 S HN 0.765 nan 8.310 nan 0.000 0.511 23 c N 5.973 124.809 118.600 0.394 0.000 2.516 23 c HA 0.711 5.281 4.570 -0.000 0.000 0.338 23 c C -0.824 173.433 174.090 0.277 0.000 1.132 23 c CA -0.596 55.920 56.329 0.312 0.000 1.310 23 c CB 0.292 42.932 42.510 0.218 0.000 1.898 23 c HN 1.064 nan 8.230 nan 0.000 0.452 24 R N 3.444 124.051 120.500 0.178 0.000 2.599 24 R HA 0.661 5.001 4.340 -0.000 0.000 0.295 24 R C -0.040 176.334 176.300 0.123 0.000 0.963 24 R CA -0.042 56.133 56.100 0.124 0.000 0.883 24 R CB 2.244 32.576 30.300 0.053 0.000 1.171 24 R HN 0.941 nan 8.270 nan 0.000 0.450 25 S N 0.759 116.545 115.700 0.144 0.000 2.586 25 S HA 0.056 4.526 4.470 -0.000 0.000 0.274 25 S C 1.139 175.779 174.600 0.066 0.000 1.281 25 S CA -0.432 57.834 58.200 0.111 0.000 1.035 25 S CB 1.795 65.091 63.200 0.160 0.000 0.962 25 S HN 0.709 nan 8.310 nan 0.000 0.512 26 S N 0.440 116.170 115.700 0.050 0.000 2.507 26 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 26 S C 0.528 175.149 174.600 0.034 0.000 0.988 26 S CA 0.410 58.631 58.200 0.035 0.000 0.944 26 S CB -0.854 62.361 63.200 0.025 0.000 0.762 26 S HN 1.008 nan 8.310 nan 0.000 0.526 27 Q N -0.122 119.711 119.800 0.055 0.000 2.702 27 Q HA 0.273 4.613 4.340 -0.000 0.000 0.289 27 Q C -1.435 174.625 176.000 0.100 0.000 0.923 27 Q CA -1.043 54.796 55.803 0.061 0.000 0.787 27 Q CB 0.187 28.952 28.738 0.045 0.000 1.476 27 Q HN 0.112 nan 8.270 nan 0.000 0.402 28 N N 1.802 120.557 118.700 0.092 0.000 2.292 28 N HA -0.039 4.701 4.740 -0.000 0.000 0.258 28 N C 0.281 175.878 175.510 0.146 0.000 1.261 28 N CA 0.712 53.825 53.050 0.105 0.000 0.845 28 N CB 0.375 38.909 38.487 0.079 0.000 1.064 28 N HN 0.664 nan 8.380 nan 0.000 0.471 29 I N 0.694 121.322 120.570 0.098 0.000 3.569 29 I HA 0.221 4.391 4.170 -0.000 0.000 0.334 29 I C -0.788 175.297 176.117 -0.053 0.000 1.570 29 I CA -0.683 60.591 61.300 -0.042 0.000 1.082 29 I CB 0.416 38.383 38.000 -0.056 0.000 1.323 29 I HN -0.026 nan 8.210 nan 0.000 0.489 30 V N 3.294 123.211 119.914 0.005 0.000 2.356 30 V HA 0.166 4.286 4.120 -0.000 0.000 0.258 30 V C 0.860 176.972 176.094 0.030 0.000 1.065 30 V CA -0.267 62.040 62.300 0.012 0.000 0.935 30 V CB -0.240 31.599 31.823 0.027 0.000 1.061 30 V HN 0.447 nan 8.190 nan 0.000 0.484 31 H N 3.759 122.806 119.070 -0.038 0.000 3.025 31 H HA -0.074 4.482 4.556 -0.000 0.000 0.365 31 H C 1.493 176.849 175.328 0.047 0.000 1.204 31 H CA 1.153 57.225 56.048 0.041 0.000 1.406 31 H CB 1.041 30.928 29.762 0.208 0.000 1.355 31 H HN 0.736 nan 8.280 nan 0.000 0.610 32 S N 1.444 117.021 115.700 -0.206 0.000 2.561 32 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 32 S C 1.164 175.843 174.600 0.132 0.000 0.977 32 S CA 0.570 58.748 58.200 -0.036 0.000 0.926 32 S CB -0.166 62.963 63.200 -0.119 0.000 0.769 32 S HN 0.755 nan 8.310 nan 0.000 0.533 33 N N 1.045 119.966 118.700 0.367 0.000 2.398 33 N HA 0.269 5.009 4.740 -0.000 0.000 0.188 33 N C 1.232 176.820 175.510 0.130 0.000 1.122 33 N CA 0.679 53.874 53.050 0.241 0.000 0.866 33 N CB -0.315 38.327 38.487 0.258 0.000 0.970 33 N HN 0.518 nan 8.380 nan 0.000 0.462 34 G N -0.761 108.105 108.800 0.110 0.000 2.213 34 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 34 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 34 G C -0.471 174.407 174.900 -0.037 0.000 0.991 34 G CA -0.200 44.920 45.100 0.033 0.000 0.629 34 G HN 0.432 nan 8.290 nan 0.000 0.517 35 N N 1.329 119.966 118.700 -0.105 0.000 2.472 35 N HA 0.489 5.229 4.740 -0.000 0.000 0.277 35 N C -0.299 174.919 175.510 -0.488 0.000 1.081 35 N CA 0.273 53.098 53.050 -0.374 0.000 0.973 35 N CB 1.263 39.346 38.487 -0.673 0.000 1.105 35 N HN 0.126 nan 8.380 nan 0.000 0.470 36 T N 3.113 117.439 114.554 -0.380 0.000 2.794 36 T HA 0.180 4.530 4.350 -0.000 0.000 0.304 36 T C 0.107 174.593 174.700 -0.357 0.000 0.973 36 T CA -0.199 61.742 62.100 -0.265 0.000 0.972 36 T CB -0.470 68.348 68.868 -0.082 0.000 0.952 36 T HN 0.257 nan 8.240 nan 0.000 0.509 37 Y N 3.428 123.688 120.300 -0.066 0.000 2.623 37 Y HA 0.348 4.898 4.550 -0.000 0.000 0.341 37 Y C 0.287 176.110 175.900 -0.128 0.000 1.292 37 Y CA -0.852 57.218 58.100 -0.049 0.000 1.840 37 Y CB -0.284 38.166 38.460 -0.017 0.000 1.865 37 Y HN 0.472 nan 8.280 nan 0.000 0.440 38 L N 2.468 123.610 121.223 -0.135 0.000 2.282 38 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 38 L C -0.722 176.073 176.870 -0.125 0.000 1.033 38 L CA -0.183 54.467 54.840 -0.317 0.000 0.807 38 L CB 1.023 42.605 42.059 -0.795 0.000 1.209 38 L HN 0.363 nan 8.230 nan 0.000 0.423 39 E N 3.359 123.532 120.200 -0.046 0.000 2.340 39 E HA 0.390 4.740 4.350 -0.000 0.000 0.273 39 E C -1.926 174.650 176.600 -0.041 0.000 0.891 39 E CA -0.441 55.991 56.400 0.054 0.000 0.757 39 E CB 1.534 31.362 29.700 0.214 0.000 1.231 39 E HN 0.472 nan 8.360 nan 0.000 0.439 40 W N 1.408 122.734 121.300 0.044 0.000 2.573 40 W HA 0.493 5.153 4.660 -0.000 0.000 0.326 40 W C -0.848 175.633 176.519 -0.063 0.000 1.049 40 W CA -0.354 57.078 57.345 0.145 0.000 1.220 40 W CB 1.001 30.551 29.460 0.150 0.000 1.373 40 W HN 0.444 nan 8.180 nan 0.000 0.507 41 Y N 2.854 123.443 120.300 0.481 0.000 2.536 41 Y HA 0.627 5.177 4.550 -0.000 0.000 0.347 41 Y C -0.557 175.480 175.900 0.229 0.000 1.000 41 Y CA -1.462 56.816 58.100 0.297 0.000 1.051 41 Y CB 1.889 40.505 38.460 0.259 0.000 1.259 41 Y HN 0.181 nan 8.280 nan 0.000 0.468 42 L N 2.849 124.163 121.223 0.151 0.000 2.385 42 L HA 0.572 4.912 4.340 -0.000 0.000 0.273 42 L C -1.284 175.545 176.870 -0.070 0.000 0.990 42 L CA -0.548 54.170 54.840 -0.203 0.000 0.821 42 L CB 2.047 43.857 42.059 -0.414 0.000 1.279 42 L HN 0.728 nan 8.230 nan 0.000 0.412 43 Q N 4.171 123.913 119.800 -0.098 0.000 2.310 43 Q HA 0.482 4.822 4.340 -0.000 0.000 0.270 43 Q C -1.349 174.625 176.000 -0.044 0.000 1.025 43 Q CA -0.761 55.045 55.803 0.005 0.000 0.772 43 Q CB 1.585 30.424 28.738 0.168 0.000 1.253 43 Q HN 0.709 nan 8.270 nan 0.000 0.450 44 K N 3.452 123.836 120.400 -0.026 0.000 2.106 44 K HA 0.491 4.810 4.320 -0.000 0.000 0.246 44 K C -2.535 174.067 176.600 0.004 0.000 0.987 44 K CA -2.046 54.230 56.287 -0.017 0.000 0.904 44 K CB 0.634 33.127 32.500 -0.013 0.000 1.071 44 K HN 0.414 nan 8.250 nan 0.000 0.453 45 P HA -0.056 nan 4.420 nan 0.000 0.262 45 P C 0.594 177.901 177.300 0.011 0.000 1.199 45 P CA 0.958 64.067 63.100 0.016 0.000 0.763 45 P CB 0.182 31.891 31.700 0.016 0.000 0.790 46 G N 1.582 110.389 108.800 0.012 0.000 2.179 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 46 G C 0.206 175.106 174.900 0.000 0.000 0.977 46 G CA -0.226 44.877 45.100 0.005 0.000 0.641 46 G HN 0.552 nan 8.290 nan 0.000 0.533 47 Q N 0.494 120.295 119.800 0.001 0.000 2.199 47 Q HA 0.598 4.938 4.340 -0.000 0.000 0.232 47 Q C 0.848 176.843 176.000 -0.009 0.000 0.969 47 Q CA 0.204 56.005 55.803 -0.003 0.000 0.925 47 Q CB 1.451 30.189 28.738 -0.000 0.000 1.198 47 Q HN 0.692 nan 8.270 nan 0.000 0.494 48 S N 0.216 115.907 115.700 -0.016 0.000 2.655 48 S HA 0.484 4.954 4.470 -0.000 0.000 0.265 48 S C -2.376 172.217 174.600 -0.013 0.000 1.240 48 S CA -1.085 57.096 58.200 -0.032 0.000 0.986 48 S CB 0.474 63.650 63.200 -0.040 0.000 0.985 48 S HN 0.236 nan 8.310 nan 0.000 0.562 49 P HA 0.345 nan 4.420 nan 0.000 0.272 49 P C -1.187 176.165 177.300 0.087 0.000 1.230 49 P CA -0.437 62.689 63.100 0.044 0.000 0.788 49 P CB 0.272 31.953 31.700 -0.032 0.000 0.949 50 K N 0.796 121.281 120.400 0.142 0.000 2.464 50 K HA 0.611 4.931 4.320 -0.000 0.000 0.253 50 K C -1.288 175.341 176.600 0.048 0.000 0.933 50 K CA -1.180 55.165 56.287 0.097 0.000 0.801 50 K CB 1.214 33.736 32.500 0.037 0.000 1.271 50 K HN 0.106 nan 8.250 nan 0.000 0.430 51 L N 4.069 125.212 121.223 -0.132 0.000 2.361 51 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 51 L C -0.056 176.670 176.870 -0.240 0.000 1.113 51 L CA 0.088 54.635 54.840 -0.489 0.000 0.849 51 L CB 0.109 41.713 42.059 -0.759 0.000 1.155 51 L HN 0.888 nan 8.230 nan 0.000 0.452 52 L N 4.752 125.857 121.223 -0.196 0.000 2.356 52 L HA 0.301 4.641 4.340 -0.000 0.000 0.193 52 L C 0.051 176.965 176.870 0.073 0.000 1.087 52 L CA 0.057 54.859 54.840 -0.064 0.000 0.817 52 L CB -0.072 41.921 42.059 -0.110 0.000 1.035 52 L HN 0.413 nan 8.230 nan 0.000 0.482 53 I N -0.772 119.866 120.570 0.114 0.000 2.646 53 I HA 0.331 4.501 4.170 -0.000 0.000 0.299 53 I C -0.783 175.454 176.117 0.199 0.000 1.036 53 I CA -0.746 60.676 61.300 0.204 0.000 1.074 53 I CB 1.914 40.091 38.000 0.295 0.000 1.258 53 I HN 0.030 nan 8.210 nan 0.000 0.430 54 Y N 1.913 122.247 120.300 0.057 0.000 2.609 54 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 54 Y C -0.079 175.855 175.900 0.056 0.000 1.058 54 Y CA -2.040 56.083 58.100 0.039 0.000 1.055 54 Y CB 1.076 39.552 38.460 0.027 0.000 1.292 54 Y HN 0.497 nan 8.280 nan 0.000 0.476 55 K N 1.970 122.387 120.400 0.027 0.000 3.177 55 K HA -0.246 4.074 4.320 -0.000 0.000 0.266 55 K C 0.347 176.863 176.600 -0.139 0.000 0.937 55 K CA 1.027 57.246 56.287 -0.114 0.000 0.702 55 K CB -1.502 30.906 32.500 -0.152 0.000 1.365 55 K HN 0.941 nan 8.250 nan 0.000 0.466 56 V N -3.297 116.570 119.914 -0.078 0.000 0.473 56 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 56 V C 1.248 177.390 176.094 0.079 0.000 2.433 56 V CA 2.673 64.977 62.300 0.008 0.000 3.661 56 V CB -1.351 30.503 31.823 0.052 0.000 0.941 56 V HN 0.745 nan 8.190 nan 0.000 0.987 57 S N -1.436 114.253 115.700 -0.019 0.000 2.733 57 S HA 0.291 4.761 4.470 -0.000 0.000 0.247 57 S C 0.107 174.658 174.600 -0.083 0.000 1.043 57 S CA 0.037 58.231 58.200 -0.009 0.000 1.066 57 S CB 0.049 63.252 63.200 0.005 0.000 1.045 57 S HN 0.732 nan 8.310 nan 0.000 0.586 58 N N 2.454 121.008 118.700 -0.244 0.000 2.434 58 N HA 0.275 5.015 4.740 -0.000 0.000 0.272 58 N C -0.689 174.739 175.510 -0.137 0.000 1.040 58 N CA -0.359 52.476 53.050 -0.358 0.000 0.956 58 N CB 0.954 38.819 38.487 -1.036 0.000 1.108 58 N HN 0.240 nan 8.380 nan 0.000 0.481 59 R N 1.533 122.057 120.500 0.040 0.000 2.438 59 R HA 0.135 4.475 4.340 -0.000 0.000 0.287 59 R C -0.148 176.352 176.300 0.333 0.000 1.077 59 R CA -0.334 55.861 56.100 0.158 0.000 1.034 59 R CB 0.588 30.954 30.300 0.109 0.000 0.993 59 R HN 0.440 nan 8.270 nan 0.000 0.459 60 F N 1.520 121.585 119.950 0.193 0.000 2.429 60 F HA 0.064 4.591 4.527 -0.000 0.000 0.348 60 F C 0.600 176.436 175.800 0.061 0.000 1.109 60 F CA -0.289 57.801 58.000 0.150 0.000 1.232 60 F CB 1.192 40.216 39.000 0.039 0.000 1.157 60 F HN 0.351 nan 8.300 nan 0.000 0.564 61 S N 3.764 119.049 115.700 -0.692 0.000 2.555 61 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 61 S C 0.809 175.083 174.600 -0.543 0.000 1.248 61 S CA 1.008 58.897 58.200 -0.519 0.000 1.096 61 S CB -0.721 62.215 63.200 -0.440 0.000 0.881 61 S HN 1.450 nan 8.310 nan 0.000 0.498 62 G N 3.027 111.683 108.800 -0.241 0.000 2.205 62 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.180 62 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.180 62 G C -0.238 174.627 174.900 -0.058 0.000 1.004 62 G CA -0.141 44.874 45.100 -0.143 0.000 0.670 62 G HN 0.815 nan 8.290 nan 0.000 0.496 63 V N 2.262 122.153 119.914 -0.037 0.000 2.398 63 V HA 0.521 4.641 4.120 -0.000 0.000 0.286 63 V C -1.819 174.319 176.094 0.072 0.000 1.026 63 V CA -1.692 60.604 62.300 -0.007 0.000 0.868 63 V CB 1.604 33.410 31.823 -0.028 0.000 0.982 63 V HN 0.127 nan 8.190 nan 0.000 0.443 64 P HA 0.093 nan 4.420 nan 0.000 0.267 64 P C 0.291 177.727 177.300 0.226 0.000 1.205 64 P CA -0.150 63.065 63.100 0.191 0.000 0.765 64 P CB 0.420 32.271 31.700 0.251 0.000 0.828 65 D N 3.464 123.938 120.400 0.123 0.000 2.392 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 65 D C 1.130 177.473 176.300 0.071 0.000 1.003 65 D CA 0.496 54.555 54.000 0.098 0.000 0.917 65 D CB -0.355 40.476 40.800 0.052 0.000 0.890 65 D HN 0.483 nan 8.370 nan 0.000 0.532 66 R N -0.739 119.797 120.500 0.061 0.000 2.316 66 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 66 R C -0.088 176.092 176.300 -0.200 0.000 1.029 66 R CA 0.062 56.118 56.100 -0.074 0.000 1.018 66 R CB -0.529 29.698 30.300 -0.122 0.000 0.888 66 R HN 0.017 nan 8.270 nan 0.000 0.471 67 F N 1.913 121.846 119.950 -0.028 0.000 2.410 67 F HA 0.336 4.863 4.527 -0.000 0.000 0.349 67 F C 0.197 175.965 175.800 -0.054 0.000 1.117 67 F CA -0.383 57.586 58.000 -0.052 0.000 1.104 67 F CB 1.709 40.702 39.000 -0.013 0.000 1.122 67 F HN 0.069 nan 8.300 nan 0.000 0.483 68 S N 1.431 117.165 115.700 0.058 0.000 2.541 68 S HA 0.875 5.345 4.470 -0.000 0.000 0.271 68 S C -0.696 173.890 174.600 -0.025 0.000 1.133 68 S CA -0.964 57.252 58.200 0.026 0.000 0.876 68 S CB 1.681 64.882 63.200 0.001 0.000 1.105 68 S HN 0.895 nan 8.310 nan 0.000 0.470 69 G N 0.862 109.674 108.800 0.020 0.000 2.513 69 G HA2 0.674 4.634 3.960 -0.000 0.000 0.317 69 G HA3 0.674 4.634 3.960 -0.000 0.000 0.317 69 G C -0.526 174.446 174.900 0.121 0.000 1.277 69 G CA -0.649 44.489 45.100 0.064 0.000 0.955 69 G HN 1.225 nan 8.290 nan 0.000 0.484 70 S N 0.056 115.857 115.700 0.168 0.000 2.745 70 S HA 0.995 5.465 4.470 -0.000 0.000 0.306 70 S C 0.063 174.833 174.600 0.283 0.000 1.137 70 S CA -0.356 57.944 58.200 0.165 0.000 0.900 70 S CB 2.019 65.274 63.200 0.092 0.000 1.176 70 S HN 2.363 nan 8.310 nan 0.000 0.520 71 G N -0.295 108.635 108.800 0.218 0.000 2.339 71 G HA2 0.464 4.424 3.960 -0.000 0.000 0.381 71 G HA3 0.464 4.424 3.960 -0.000 0.000 0.381 71 G C -0.937 174.052 174.900 0.148 0.000 1.400 71 G CA -0.217 45.004 45.100 0.201 0.000 1.002 71 G HN 2.142 nan 8.290 nan 0.000 0.633 72 S N -0.912 114.724 115.700 -0.107 0.000 2.570 72 S HA 0.810 5.280 4.470 -0.000 0.000 0.286 72 S C 0.920 175.407 174.600 -0.189 0.000 1.143 72 S CA 0.774 58.957 58.200 -0.029 0.000 0.921 72 S CB 1.337 64.527 63.200 -0.017 0.000 1.108 72 S HN 3.024 nan 8.310 nan 0.000 0.456 73 G N 2.690 111.481 108.800 -0.015 0.000 5.452 73 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G C 0.858 175.726 174.900 -0.053 0.000 1.392 73 G CA 1.305 46.391 45.100 -0.023 0.000 0.942 73 G HN 2.352 nan 8.290 nan 0.000 0.776 74 T N -2.637 111.739 114.554 -0.298 0.000 3.192 74 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 74 T C -0.329 174.055 174.700 -0.528 0.000 0.947 74 T CA 1.101 63.053 62.100 -0.246 0.000 0.916 74 T CB 0.836 69.658 68.868 -0.077 0.000 1.169 74 T HN 0.634 nan 8.240 nan 0.000 0.540 75 D N 0.409 120.193 120.400 -1.026 0.000 2.686 75 D HA 0.494 5.134 4.640 -0.000 0.000 0.249 75 D C -1.596 174.203 176.300 -0.835 0.000 1.260 75 D CA -0.257 53.329 54.000 -0.690 0.000 0.910 75 D CB 1.436 42.050 40.800 -0.310 0.000 1.323 75 D HN 0.186 nan 8.370 nan 0.000 0.561 76 F N 0.645 120.664 119.950 0.116 0.000 2.576 76 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 76 F C 0.383 176.365 175.800 0.302 0.000 1.078 76 F CA -0.592 57.527 58.000 0.198 0.000 0.921 76 F CB 2.407 41.529 39.000 0.203 0.000 1.232 76 F HN -0.066 nan 8.300 nan 0.000 0.459 77 T N 2.657 117.498 114.554 0.478 0.000 2.900 77 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 77 T C -1.684 173.059 174.700 0.072 0.000 1.044 77 T CA -0.542 61.724 62.100 0.277 0.000 0.995 77 T CB 2.128 71.058 68.868 0.104 0.000 1.072 77 T HN 0.458 nan 8.240 nan 0.000 0.473 78 L N 2.819 123.823 121.223 -0.365 0.000 2.322 78 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 78 L C -0.886 175.734 176.870 -0.417 0.000 1.014 78 L CA -0.295 54.112 54.840 -0.721 0.000 0.815 78 L CB 0.870 41.985 42.059 -1.573 0.000 1.247 78 L HN 0.504 nan 8.230 nan 0.000 0.421 79 K N 6.022 126.246 120.400 -0.294 0.000 2.345 79 K HA 0.570 4.890 4.320 -0.000 0.000 0.255 79 K C -1.433 174.995 176.600 -0.287 0.000 0.934 79 K CA -0.705 55.437 56.287 -0.242 0.000 0.801 79 K CB 2.340 34.748 32.500 -0.153 0.000 1.137 79 K HN 0.361 nan 8.250 nan 0.000 0.424 80 I N 2.151 122.510 120.570 -0.351 0.000 2.382 80 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 80 I C 0.039 175.963 176.117 -0.320 0.000 1.007 80 I CA -0.174 60.838 61.300 -0.479 0.000 1.142 80 I CB 1.642 39.272 38.000 -0.616 0.000 1.289 80 I HN 0.523 nan 8.210 nan 0.000 0.453 81 S N 5.816 121.356 115.700 -0.268 0.000 2.537 81 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 81 S C 0.213 174.708 174.600 -0.176 0.000 1.272 81 S CA -0.835 57.258 58.200 -0.178 0.000 1.050 81 S CB 0.826 63.951 63.200 -0.126 0.000 0.961 81 S HN 0.617 nan 8.310 nan 0.000 0.496 82 R N -0.022 120.401 120.500 -0.129 0.000 3.144 82 R HA -0.100 4.240 4.340 -0.000 0.000 0.255 82 R C -0.775 175.454 176.300 -0.118 0.000 0.949 82 R CA 0.096 56.135 56.100 -0.102 0.000 0.649 82 R CB -2.378 27.874 30.300 -0.080 0.000 1.229 82 R HN 0.581 nan 8.270 nan 0.000 0.440 83 V N 1.476 121.320 119.914 -0.118 0.000 2.720 83 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 83 V C 1.155 177.221 176.094 -0.047 0.000 1.071 83 V CA 0.948 63.187 62.300 -0.103 0.000 1.199 83 V CB 0.832 32.609 31.823 -0.076 0.000 0.900 83 V HN 0.336 nan 8.190 nan 0.000 0.494 84 E N 2.199 122.390 120.200 -0.016 0.000 2.244 84 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 84 E C 0.850 177.477 176.600 0.045 0.000 0.914 84 E CA -0.267 56.144 56.400 0.018 0.000 0.794 84 E CB 1.742 31.463 29.700 0.035 0.000 1.210 84 E HN 0.667 nan 8.360 nan 0.000 0.414 85 A N 2.162 125.002 122.820 0.033 0.000 2.032 85 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 85 A C 1.502 179.117 177.584 0.052 0.000 1.165 85 A CA 1.875 53.933 52.037 0.034 0.000 0.645 85 A CB -0.635 18.375 19.000 0.017 0.000 0.807 85 A HN 0.720 nan 8.150 nan 0.000 0.453 86 E N -0.580 119.660 120.200 0.067 0.000 2.481 86 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 86 E C 0.273 176.949 176.600 0.127 0.000 1.047 86 E CA 0.669 57.117 56.400 0.080 0.000 0.867 86 E CB -0.089 29.657 29.700 0.077 0.000 0.858 86 E HN 0.419 nan 8.360 nan 0.000 0.513 87 D N 0.886 121.388 120.400 0.170 0.000 2.349 87 D HA 0.083 4.723 4.640 -0.000 0.000 0.215 87 D C 0.333 176.785 176.300 0.253 0.000 1.016 87 D CA 0.170 54.343 54.000 0.288 0.000 0.870 87 D CB 0.217 41.193 40.800 0.293 0.000 0.917 87 D HN 0.190 nan 8.370 nan 0.000 0.524 88 L N 0.621 121.932 121.223 0.147 0.000 2.455 88 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 88 L C 1.225 178.138 176.870 0.071 0.000 1.174 88 L CA 0.194 55.107 54.840 0.122 0.000 0.869 88 L CB 0.676 42.780 42.059 0.075 0.000 1.130 88 L HN 0.069 nan 8.230 nan 0.000 0.474 89 G N 2.396 111.235 108.800 0.065 0.000 2.368 89 G HA2 0.254 4.214 3.960 -0.000 0.000 0.269 89 G HA3 0.254 4.214 3.960 -0.000 0.000 0.269 89 G C -1.786 173.073 174.900 -0.067 0.000 1.291 89 G CA -0.725 44.352 45.100 -0.037 0.000 0.903 89 G HN 0.293 nan 8.290 nan 0.000 0.483 90 V N 0.522 120.320 119.914 -0.192 0.000 2.459 90 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 90 V C -1.151 174.665 176.094 -0.463 0.000 1.029 90 V CA -0.572 61.578 62.300 -0.251 0.000 0.874 90 V CB 1.257 32.916 31.823 -0.274 0.000 0.985 90 V HN 0.575 nan 8.190 nan 0.000 0.438 91 Y N 3.908 124.064 120.300 -0.240 0.000 2.331 91 Y HA 0.630 5.179 4.550 -0.000 0.000 0.338 91 Y C -0.539 175.318 175.900 -0.072 0.000 0.992 91 Y CA -0.469 57.613 58.100 -0.029 0.000 1.121 91 Y CB 1.471 40.019 38.460 0.147 0.000 1.184 91 Y HN 0.543 nan 8.280 nan 0.000 0.469 92 Y N 2.112 122.715 120.300 0.505 0.000 2.364 92 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 92 Y C 0.229 176.391 175.900 0.437 0.000 0.975 92 Y CA -1.577 56.782 58.100 0.431 0.000 1.089 92 Y CB 1.095 39.756 38.460 0.335 0.000 1.192 92 Y HN 0.703 nan 8.280 nan 0.000 0.454 93 c N 2.284 121.018 118.600 0.224 0.000 2.364 93 c HA 0.855 5.425 4.570 -0.000 0.000 0.356 93 c C -0.598 173.502 174.090 0.016 0.000 1.201 93 c CA -1.138 54.966 56.329 -0.376 0.000 2.227 93 c CB 0.132 41.927 42.510 -1.192 0.000 2.387 93 c HN 0.848 nan 8.230 nan 0.000 0.546 94 F N 2.430 122.215 119.950 -0.275 0.000 2.591 94 F HA 0.622 5.149 4.527 -0.000 0.000 0.309 94 F C -0.906 174.687 175.800 -0.345 0.000 1.098 94 F CA -0.548 57.240 58.000 -0.354 0.000 0.937 94 F CB 1.731 40.438 39.000 -0.488 0.000 1.250 94 F HN 0.847 nan 8.300 nan 0.000 0.447 95 Q N 3.407 122.483 119.800 -1.207 0.000 2.312 95 Q HA 0.674 5.014 4.340 -0.000 0.000 0.263 95 Q C -0.668 174.442 176.000 -1.484 0.000 0.995 95 Q CA -0.697 54.527 55.803 -0.965 0.000 0.853 95 Q CB 1.868 30.295 28.738 -0.519 0.000 1.300 95 Q HN 0.893 nan 8.270 nan 0.000 0.448 96 G N 1.112 109.539 108.800 -0.623 0.000 4.250 96 G HA2 0.244 4.204 3.960 -0.000 0.000 0.295 96 G HA3 0.244 4.204 3.960 -0.000 0.000 0.295 96 G C 0.008 174.830 174.900 -0.130 0.000 1.081 96 G CA -0.251 44.693 45.100 -0.260 0.000 0.854 96 G HN 0.563 nan 8.290 nan 0.000 0.524 97 S N -0.253 115.373 115.700 -0.124 0.000 2.502 97 S HA 0.201 4.671 4.470 -0.000 0.000 0.228 97 S C 0.469 175.023 174.600 -0.076 0.000 1.061 97 S CA 0.139 58.334 58.200 -0.009 0.000 0.935 97 S CB 0.199 63.321 63.200 -0.130 0.000 0.809 97 S HN 0.441 nan 8.310 nan 0.000 0.510 98 H N 0.386 119.444 119.070 -0.018 0.000 2.529 98 H HA 0.506 5.062 4.556 -0.000 0.000 0.348 98 H C -0.654 174.637 175.328 -0.062 0.000 1.152 98 H CA -0.796 55.230 56.048 -0.036 0.000 1.202 98 H CB 1.107 30.838 29.762 -0.053 0.000 1.562 98 H HN -0.072 nan 8.280 nan 0.000 0.515 99 V N 5.401 125.378 119.914 0.104 0.000 2.432 99 V HA 0.199 4.319 4.120 -0.000 0.000 0.275 99 V C -1.593 174.509 176.094 0.013 0.000 1.043 99 V CA -1.208 61.112 62.300 0.034 0.000 0.925 99 V CB 0.978 32.818 31.823 0.027 0.000 0.985 99 V HN 0.673 nan 8.190 nan 0.000 0.466 100 P HA 0.387 nan 4.420 nan 0.000 0.281 100 P C -0.905 176.369 177.300 -0.043 0.000 1.249 100 P CA -0.756 62.341 63.100 -0.005 0.000 0.810 100 P CB 0.854 32.555 31.700 0.001 0.000 1.008 101 L N 1.973 123.166 121.223 -0.050 0.000 2.490 101 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 101 L C 1.175 177.926 176.870 -0.198 0.000 1.201 101 L CA 1.104 55.845 54.840 -0.165 0.000 0.869 101 L CB -0.599 41.500 42.059 0.067 0.000 1.123 101 L HN 0.655 nan 8.230 nan 0.000 0.484 102 T N -0.287 113.958 114.554 -0.515 0.000 2.916 102 T HA 0.733 5.083 4.350 -0.000 0.000 0.305 102 T C -0.593 173.842 174.700 -0.442 0.000 1.119 102 T CA -0.718 61.202 62.100 -0.300 0.000 1.008 102 T CB 1.151 69.935 68.868 -0.141 0.000 1.129 102 T HN 0.063 nan 8.240 nan 0.000 0.480 103 F N 0.366 120.328 119.950 0.020 0.000 2.556 103 F HA 0.755 5.282 4.527 -0.000 0.000 0.327 103 F C 1.267 177.107 175.800 0.067 0.000 1.059 103 F CA -0.708 57.336 58.000 0.073 0.000 0.953 103 F CB 1.352 40.362 39.000 0.017 0.000 1.227 103 F HN 1.004 nan 8.300 nan 0.000 0.478 104 G N -0.114 108.889 108.800 0.338 0.000 2.653 104 G HA2 0.394 4.354 3.960 -0.000 0.000 0.265 104 G HA3 0.394 4.354 3.960 -0.000 0.000 0.265 104 G C 0.591 175.711 174.900 0.368 0.000 1.237 104 G CA -0.110 45.161 45.100 0.285 0.000 0.946 104 G HN 0.885 nan 8.290 nan 0.000 0.522 105 A N -1.128 121.860 122.820 0.281 0.000 2.167 105 A HA 0.524 4.844 4.320 -0.000 0.000 0.214 105 A C 1.496 179.286 177.584 0.343 0.000 1.151 105 A CA 1.398 53.596 52.037 0.268 0.000 0.735 105 A CB -0.925 18.173 19.000 0.162 0.000 0.802 105 A HN 2.571 nan 8.150 nan 0.000 0.467 106 G N -1.946 107.045 108.800 0.319 0.000 2.705 106 G HA2 0.047 4.006 3.960 -0.000 0.000 0.686 106 G HA3 0.047 4.006 3.960 -0.000 0.000 0.686 106 G C -0.434 174.476 174.900 0.017 0.000 1.285 106 G CA -0.353 44.751 45.100 0.005 0.000 0.800 106 G HN 0.672 nan 8.290 nan 0.000 0.611 107 T N 1.355 115.922 114.554 0.021 0.000 2.829 107 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 107 T C 0.237 174.989 174.700 0.087 0.000 0.999 107 T CA -0.553 61.600 62.100 0.088 0.000 0.983 107 T CB 1.778 70.736 68.868 0.150 0.000 0.968 107 T HN 0.685 nan 8.240 nan 0.000 0.446 108 K N 2.949 123.392 120.400 0.073 0.000 2.263 108 K HA 0.394 4.714 4.320 -0.000 0.000 0.282 108 K C -0.749 175.927 176.600 0.126 0.000 1.089 108 K CA -0.719 55.618 56.287 0.084 0.000 0.907 108 K CB 0.018 32.556 32.500 0.064 0.000 1.148 108 K HN 0.327 nan 8.250 nan 0.000 0.470 109 L N 4.458 125.795 121.223 0.189 0.000 2.342 109 L HA 0.263 4.603 4.340 -0.000 0.000 0.285 109 L C -0.633 176.326 176.870 0.148 0.000 1.095 109 L CA 0.767 55.717 54.840 0.183 0.000 0.843 109 L CB 0.031 42.272 42.059 0.304 0.000 1.201 109 L HN 0.714 nan 8.230 nan 0.000 0.445 110 E N 3.395 123.678 120.200 0.138 0.000 2.355 110 E HA 0.504 4.854 4.350 -0.000 0.000 0.261 110 E C -1.139 175.547 176.600 0.143 0.000 0.943 110 E CA -1.046 55.452 56.400 0.162 0.000 0.806 110 E CB 1.737 31.587 29.700 0.250 0.000 1.286 110 E HN 0.449 nan 8.360 nan 0.000 0.424 111 L N 1.767 123.071 121.223 0.135 0.000 2.292 111 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 111 L C 0.193 177.102 176.870 0.064 0.000 1.065 111 L CA -0.289 54.587 54.840 0.061 0.000 0.806 111 L CB 0.955 43.005 42.059 -0.015 0.000 1.175 111 L HN 0.367 nan 8.230 nan 0.000 0.431 112 K N 3.888 124.299 120.400 0.018 0.000 2.107 112 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 112 K C -0.519 175.904 176.600 -0.295 0.000 1.012 112 K CA -0.474 55.801 56.287 -0.021 0.000 0.920 112 K CB 0.974 33.511 32.500 0.060 0.000 1.033 112 K HN 0.518 nan 8.250 nan 0.000 0.478 113 R N 0.725 120.942 120.500 -0.471 0.000 2.739 113 R HA 0.237 4.577 4.340 -0.000 0.000 0.266 113 R C -1.782 174.354 176.300 -0.274 0.000 1.044 113 R CA -0.565 55.228 56.100 -0.512 0.000 0.885 113 R CB 1.140 30.895 30.300 -0.908 0.000 1.260 113 R HN 0.783 nan 8.270 nan 0.000 0.477 114 A N 2.559 125.319 122.820 -0.100 0.000 2.511 114 A HA 0.161 4.481 4.320 -0.000 0.000 0.242 114 A C -0.260 177.415 177.584 0.153 0.000 1.069 114 A CA 0.139 52.199 52.037 0.038 0.000 0.763 114 A CB 0.025 19.041 19.000 0.027 0.000 1.001 114 A HN 0.611 nan 8.150 nan 0.000 0.498 115 D N 0.376 120.918 120.400 0.236 0.000 2.406 115 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 115 D C 0.195 176.654 176.300 0.265 0.000 1.196 115 D CA 1.759 55.949 54.000 0.316 0.000 0.881 115 D CB 0.704 41.634 40.800 0.216 0.000 1.205 115 D HN 0.861 nan 8.370 nan 0.000 0.453 116 A N 0.411 123.434 122.820 0.338 0.000 2.512 116 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 116 A C -0.526 177.234 177.584 0.294 0.000 1.054 116 A CA -0.513 51.683 52.037 0.265 0.000 0.756 116 A CB 1.062 20.197 19.000 0.226 0.000 1.293 116 A HN 0.553 nan 8.150 nan 0.000 0.395 117 A N 3.347 126.290 122.820 0.206 0.000 2.425 117 A HA 0.710 5.030 4.320 -0.000 0.000 0.242 117 A C -2.395 175.247 177.584 0.097 0.000 1.077 117 A CA -0.927 51.194 52.037 0.141 0.000 0.781 117 A CB -0.500 18.566 19.000 0.108 0.000 1.020 117 A HN 0.529 nan 8.150 nan 0.000 0.494 118 P HA 0.354 nan 4.420 nan 0.000 0.281 118 P C -0.662 176.666 177.300 0.047 0.000 1.249 118 P CA -0.202 62.926 63.100 0.047 0.000 0.810 118 P CB 0.798 32.388 31.700 -0.184 0.000 1.008 119 T N 0.869 115.477 114.554 0.090 0.000 2.781 119 T HA 0.322 4.672 4.350 -0.000 0.000 0.305 119 T C 0.077 174.827 174.700 0.083 0.000 1.001 119 T CA -0.430 61.714 62.100 0.074 0.000 0.950 119 T CB -0.064 68.853 68.868 0.082 0.000 0.955 119 T HN 0.039 nan 8.240 nan 0.000 0.471 120 V N 3.798 123.737 119.914 0.042 0.000 2.439 120 V HA 0.486 4.606 4.120 -0.000 0.000 0.282 120 V C 0.170 176.284 176.094 0.033 0.000 1.039 120 V CA -0.610 61.710 62.300 0.033 0.000 0.913 120 V CB 1.306 33.108 31.823 -0.036 0.000 0.983 120 V HN 0.967 nan 8.190 nan 0.000 0.460 121 S N 5.865 121.615 115.700 0.084 0.000 2.605 121 S HA 0.643 5.113 4.470 -0.000 0.000 0.308 121 S C -0.554 173.967 174.600 -0.131 0.000 1.113 121 S CA -0.428 57.758 58.200 -0.023 0.000 1.049 121 S CB 1.774 65.084 63.200 0.183 0.000 1.001 121 S HN 0.625 nan 8.310 nan 0.000 0.480 122 I N 3.049 123.427 120.570 -0.319 0.000 2.412 122 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 122 I C -1.671 174.130 176.117 -0.527 0.000 0.987 122 I CA -1.126 60.056 61.300 -0.196 0.000 1.180 122 I CB 0.877 38.896 38.000 0.031 0.000 1.340 122 I HN 0.581 nan 8.210 nan 0.000 0.455 123 F N 7.866 127.754 119.950 -0.104 0.000 2.496 123 F HA 0.432 4.959 4.527 -0.000 0.000 0.341 123 F C -2.056 173.555 175.800 -0.316 0.000 1.134 123 F CA -2.090 55.781 58.000 -0.216 0.000 0.968 123 F CB 1.289 40.190 39.000 -0.164 0.000 1.205 123 F HN 0.265 nan 8.300 nan 0.000 0.436 124 P HA 0.092 nan 4.420 nan 0.000 0.268 124 P C -2.576 174.598 177.300 -0.211 0.000 1.208 124 P CA -1.057 61.737 63.100 -0.510 0.000 0.777 124 P CB 0.016 31.319 31.700 -0.663 0.000 0.875 125 P HA 0.002 nan 4.420 nan 0.000 0.266 125 P C 0.104 177.310 177.300 -0.156 0.000 1.195 125 P CA 0.317 63.263 63.100 -0.257 0.000 0.768 125 P CB 0.080 31.491 31.700 -0.482 0.000 0.838 126 S N 0.813 116.443 115.700 -0.116 0.000 2.523 126 S HA 0.109 4.579 4.470 -0.000 0.000 0.275 126 S C 1.260 175.824 174.600 -0.059 0.000 1.281 126 S CA -0.189 57.969 58.200 -0.070 0.000 1.050 126 S CB 0.382 63.547 63.200 -0.057 0.000 0.937 126 S HN 0.408 nan 8.310 nan 0.000 0.492 127 S N 2.564 118.246 115.700 -0.031 0.000 2.400 127 S HA -0.240 4.230 4.470 -0.000 0.000 0.234 127 S C 1.582 176.169 174.600 -0.021 0.000 1.049 127 S CA 1.409 59.600 58.200 -0.015 0.000 1.039 127 S CB -0.729 62.472 63.200 0.002 0.000 0.856 127 S HN 0.831 nan 8.310 nan 0.000 0.465 128 E N 1.371 121.556 120.200 -0.026 0.000 2.045 128 E HA -0.285 4.065 4.350 -0.000 0.000 0.212 128 E C 2.275 178.853 176.600 -0.037 0.000 1.039 128 E CA 1.733 58.116 56.400 -0.028 0.000 0.860 128 E CB -0.503 29.178 29.700 -0.032 0.000 0.776 128 E HN 0.696 nan 8.360 nan 0.000 0.467 129 Q N 0.186 119.953 119.800 -0.055 0.000 2.226 129 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 129 Q C 2.429 178.389 176.000 -0.066 0.000 0.975 129 Q CA 0.600 56.363 55.803 -0.067 0.000 0.866 129 Q CB 0.045 28.727 28.738 -0.094 0.000 0.915 129 Q HN 0.284 nan 8.270 nan 0.000 0.440 130 L N -0.560 120.625 121.223 -0.063 0.000 2.044 130 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 130 L C 2.402 179.265 176.870 -0.012 0.000 1.075 130 L CA 1.350 56.165 54.840 -0.041 0.000 0.747 130 L CB -0.666 41.379 42.059 -0.024 0.000 0.903 130 L HN 0.226 nan 8.230 nan 0.000 0.435 131 T N -0.238 114.311 114.554 -0.009 0.000 2.685 131 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 131 T C 1.471 176.168 174.700 -0.006 0.000 1.034 131 T CA 1.886 63.984 62.100 -0.002 0.000 1.149 131 T CB -0.225 68.640 68.868 -0.004 0.000 0.860 131 T HN 0.466 nan 8.240 nan 0.000 0.449 132 S N -0.377 115.314 115.700 -0.015 0.000 2.506 132 S HA 0.572 5.042 4.470 -0.000 0.000 0.245 132 S C 1.338 175.928 174.600 -0.018 0.000 1.088 132 S CA 0.256 58.447 58.200 -0.015 0.000 1.099 132 S CB 0.331 63.520 63.200 -0.019 0.000 0.805 132 S HN 0.682 nan 8.310 nan 0.000 0.461 133 G N 0.422 109.214 108.800 -0.014 0.000 2.475 133 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.209 133 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.209 133 G C 0.398 175.287 174.900 -0.018 0.000 1.127 133 G CA -0.295 44.799 45.100 -0.011 0.000 0.681 133 G HN 1.222 nan 8.290 nan 0.000 0.517 134 G N -0.077 108.698 108.800 -0.041 0.000 2.441 134 G HA2 0.798 4.758 3.960 -0.000 0.000 0.334 134 G HA3 0.798 4.758 3.960 -0.000 0.000 0.334 134 G C -0.397 174.435 174.900 -0.114 0.000 1.161 134 G CA 0.294 45.356 45.100 -0.063 0.000 0.935 134 G HN 1.652 nan 8.290 nan 0.000 0.488 135 A N 0.727 123.453 122.820 -0.157 0.000 2.466 135 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 135 A C -0.130 177.272 177.584 -0.303 0.000 1.234 135 A CA -0.447 51.403 52.037 -0.312 0.000 0.752 135 A CB 1.100 19.806 19.000 -0.489 0.000 1.153 135 A HN 0.600 nan 8.150 nan 0.000 0.458 136 S N 1.019 116.555 115.700 -0.274 0.000 2.442 136 S HA 0.521 4.991 4.470 -0.000 0.000 0.297 136 S C -0.087 174.352 174.600 -0.269 0.000 1.131 136 S CA -0.407 57.641 58.200 -0.253 0.000 1.092 136 S CB 1.295 64.384 63.200 -0.185 0.000 0.998 136 S HN 0.571 nan 8.310 nan 0.000 0.478 137 V N 4.570 124.305 119.914 -0.298 0.000 2.370 137 V HA 0.394 4.514 4.120 -0.000 0.000 0.283 137 V C -0.053 175.996 176.094 -0.076 0.000 1.023 137 V CA -0.611 61.584 62.300 -0.174 0.000 0.857 137 V CB 1.349 33.074 31.823 -0.164 0.000 0.985 137 V HN 0.636 nan 8.190 nan 0.000 0.443 138 V N 4.065 123.999 119.914 0.033 0.000 2.532 138 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 138 V C -0.110 176.040 176.094 0.093 0.000 1.041 138 V CA -0.399 61.886 62.300 -0.025 0.000 0.926 138 V CB 1.792 33.450 31.823 -0.276 0.000 0.992 138 V HN 0.997 nan 8.190 nan 0.000 0.457 139 c N 5.880 124.482 118.600 0.004 0.000 2.446 139 c HA 0.708 5.278 4.570 -0.000 0.000 0.329 139 c C -0.992 173.011 174.090 -0.145 0.000 1.166 139 c CA -0.750 55.562 56.329 -0.028 0.000 1.341 139 c CB 0.061 42.574 42.510 0.005 0.000 1.970 139 c HN 0.668 nan 8.230 nan 0.000 0.452 140 F N 5.924 125.994 119.950 0.200 0.000 2.420 140 F HA 0.695 5.222 4.527 -0.000 0.000 0.342 140 F C -0.081 175.771 175.800 0.088 0.000 1.113 140 F CA -0.939 57.144 58.000 0.139 0.000 1.059 140 F CB 1.255 40.360 39.000 0.174 0.000 1.128 140 F HN 0.265 nan 8.300 nan 0.000 0.475 141 L N 4.700 126.082 121.223 0.265 0.000 2.316 141 L HA 0.445 4.785 4.340 -0.000 0.000 0.280 141 L C -0.552 176.494 176.870 0.295 0.000 1.006 141 L CA -0.323 54.608 54.840 0.152 0.000 0.836 141 L CB 0.825 42.859 42.059 -0.041 0.000 1.221 141 L HN 0.436 nan 8.230 nan 0.000 0.418 142 N N 2.717 121.577 118.700 0.266 0.000 2.362 142 N HA 0.364 5.104 4.740 -0.000 0.000 0.298 142 N C -0.508 175.165 175.510 0.272 0.000 1.048 142 N CA -0.730 52.475 53.050 0.259 0.000 0.858 142 N CB 1.579 40.153 38.487 0.146 0.000 1.218 142 N HN 0.538 nan 8.380 nan 0.000 0.488 143 N N 0.169 118.990 118.700 0.201 0.000 2.726 143 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 143 N C -1.293 174.320 175.510 0.170 0.000 1.059 143 N CA 0.416 53.527 53.050 0.101 0.000 0.701 143 N CB -1.569 36.967 38.487 0.082 0.000 0.899 143 N HN 0.471 nan 8.380 nan 0.000 0.548 144 F N -1.836 118.187 119.950 0.121 0.000 2.538 144 F HA 0.821 5.348 4.527 -0.000 0.000 0.325 144 F C -0.317 175.661 175.800 0.298 0.000 1.066 144 F CA -1.339 56.716 58.000 0.091 0.000 0.946 144 F CB 1.172 40.049 39.000 -0.205 0.000 1.199 144 F HN 0.001 nan 8.300 nan 0.000 0.473 145 Y N 2.291 122.793 120.300 0.336 0.000 2.470 145 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 145 Y C -2.812 173.350 175.900 0.436 0.000 1.021 145 Y CA -2.492 55.803 58.100 0.326 0.000 1.025 145 Y CB 2.633 41.217 38.460 0.206 0.000 1.266 145 Y HN 0.434 nan 8.280 nan 0.000 0.448 146 P HA 0.046 nan 4.420 nan 0.000 0.275 146 P C 0.114 177.219 177.300 -0.324 0.000 1.270 146 P CA -0.137 62.442 63.100 -0.868 0.000 0.791 146 P CB 0.740 32.141 31.700 -0.499 0.000 1.089 147 K N 0.226 120.224 120.400 -0.670 0.000 2.211 147 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 147 K C -0.443 176.124 176.600 -0.056 0.000 1.050 147 K CA 1.296 57.157 56.287 -0.711 0.000 0.945 147 K CB -0.392 31.266 32.500 -1.404 0.000 0.732 147 K HN 0.361 nan 8.250 nan 0.000 0.451 148 D N 1.969 122.341 120.400 -0.046 0.000 2.339 148 D HA 0.162 4.802 4.640 -0.000 0.000 0.256 148 D C -0.203 176.203 176.300 0.177 0.000 1.214 148 D CA 0.218 54.234 54.000 0.028 0.000 0.877 148 D CB 1.145 41.907 40.800 -0.063 0.000 1.111 148 D HN 0.259 nan 8.370 nan 0.000 0.478 149 I N 1.526 122.201 120.570 0.175 0.000 3.006 149 I HA 0.263 4.433 4.170 -0.000 0.000 0.306 149 I C -1.570 174.601 176.117 0.091 0.000 1.250 149 I CA -0.781 60.592 61.300 0.121 0.000 0.996 149 I CB 2.540 40.476 38.000 -0.107 0.000 1.261 149 I HN 0.124 nan 8.210 nan 0.000 0.442 150 N N 4.168 122.891 118.700 0.039 0.000 2.352 150 N HA 0.464 5.204 4.740 -0.000 0.000 0.291 150 N C -1.637 173.870 175.510 -0.005 0.000 1.040 150 N CA -0.302 52.775 53.050 0.044 0.000 0.864 150 N CB 2.858 41.367 38.487 0.037 0.000 1.440 150 N HN 0.199 nan 8.380 nan 0.000 0.483 151 V N 2.605 122.523 119.914 0.006 0.000 2.459 151 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 151 V C 0.012 176.075 176.094 -0.051 0.000 1.029 151 V CA -0.562 61.696 62.300 -0.070 0.000 0.874 151 V CB 1.887 33.654 31.823 -0.092 0.000 0.985 151 V HN 0.431 nan 8.190 nan 0.000 0.438 152 K N 3.247 123.576 120.400 -0.118 0.000 2.270 152 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 152 K C -1.535 174.977 176.600 -0.147 0.000 0.936 152 K CA -0.498 55.757 56.287 -0.052 0.000 0.809 152 K CB 2.140 34.624 32.500 -0.028 0.000 1.131 152 K HN 0.586 nan 8.250 nan 0.000 0.427 153 W N 2.414 123.718 121.300 0.006 0.000 2.433 153 W HA 0.347 5.007 4.660 -0.000 0.000 0.315 153 W C -0.083 176.432 176.519 -0.007 0.000 1.087 153 W CA -0.452 56.901 57.345 0.013 0.000 1.205 153 W CB 1.299 30.776 29.460 0.027 0.000 1.288 153 W HN 0.130 nan 8.180 nan 0.000 0.504 154 K N 4.881 125.422 120.400 0.234 0.000 2.507 154 K HA 0.497 4.817 4.320 -0.000 0.000 0.252 154 K C -1.034 175.573 176.600 0.011 0.000 0.943 154 K CA -0.775 55.558 56.287 0.077 0.000 0.808 154 K CB 1.979 34.478 32.500 -0.002 0.000 1.142 154 K HN 0.371 nan 8.250 nan 0.000 0.426 155 I N 2.852 123.355 120.570 -0.112 0.000 2.355 155 I HA 0.101 4.271 4.170 -0.000 0.000 0.288 155 I C -0.247 175.675 176.117 -0.325 0.000 0.999 155 I CA -0.433 60.647 61.300 -0.367 0.000 1.163 155 I CB 1.362 39.059 38.000 -0.505 0.000 1.316 155 I HN 0.660 nan 8.210 nan 0.000 0.454 156 D N 5.333 125.543 120.400 -0.317 0.000 2.882 156 D HA -0.213 4.427 4.640 -0.000 0.000 0.229 156 D C 1.105 177.340 176.300 -0.109 0.000 1.167 156 D CA 1.777 55.673 54.000 -0.173 0.000 0.759 156 D CB -0.800 39.955 40.800 -0.074 0.000 1.088 156 D HN 1.154 nan 8.370 nan 0.000 0.425 157 G N -2.034 106.701 108.800 -0.108 0.000 2.218 157 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 157 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 157 G C 0.306 175.173 174.900 -0.054 0.000 0.994 157 G CA 0.280 45.340 45.100 -0.068 0.000 0.637 157 G HN 0.536 nan 8.290 nan 0.000 0.505 158 S N 0.671 116.330 115.700 -0.068 0.000 2.462 158 S HA 0.549 5.019 4.470 -0.000 0.000 0.294 158 S C 0.030 174.611 174.600 -0.032 0.000 1.144 158 S CA -0.327 57.845 58.200 -0.048 0.000 1.088 158 S CB 2.157 65.324 63.200 -0.054 0.000 1.009 158 S HN 0.611 nan 8.310 nan 0.000 0.484 159 E N 1.525 121.722 120.200 -0.005 0.000 2.413 159 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 159 E C -0.114 176.504 176.600 0.031 0.000 1.015 159 E CA -0.212 56.203 56.400 0.025 0.000 0.916 159 E CB 0.482 30.199 29.700 0.027 0.000 0.947 159 E HN 0.369 nan 8.360 nan 0.000 0.440 160 R N 3.309 123.854 120.500 0.076 0.000 2.412 160 R HA 0.061 4.401 4.340 -0.000 0.000 0.304 160 R C 0.511 176.860 176.300 0.083 0.000 1.066 160 R CA -0.443 55.694 56.100 0.062 0.000 0.923 160 R CB 0.739 31.075 30.300 0.060 0.000 1.156 160 R HN 0.714 nan 8.270 nan 0.000 0.513 161 Q N 2.752 122.584 119.800 0.052 0.000 2.020 161 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 161 Q C -0.559 175.465 176.000 0.040 0.000 0.974 161 Q CA 1.297 57.134 55.803 0.056 0.000 0.829 161 Q CB -0.404 28.359 28.738 0.041 0.000 0.894 161 Q HN 0.591 nan 8.270 nan 0.000 0.433 162 N N 0.359 119.068 118.700 0.015 0.000 2.472 162 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 162 N C 0.029 175.520 175.510 -0.033 0.000 1.081 162 N CA 0.552 53.602 53.050 -0.000 0.000 0.973 162 N CB 1.117 39.604 38.487 0.001 0.000 1.105 162 N HN 0.512 nan 8.380 nan 0.000 0.470 163 G N 0.431 109.207 108.800 -0.040 0.000 2.184 163 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.206 163 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.206 163 G C -0.116 174.710 174.900 -0.122 0.000 0.995 163 G CA -0.478 44.575 45.100 -0.078 0.000 0.651 163 G HN 0.441 nan 8.290 nan 0.000 0.511 164 V N 1.558 121.419 119.914 -0.088 0.000 2.583 164 V HA 0.610 4.730 4.120 -0.000 0.000 0.287 164 V C 0.730 176.804 176.094 -0.033 0.000 1.051 164 V CA -0.095 62.156 62.300 -0.082 0.000 1.010 164 V CB 1.676 33.528 31.823 0.048 0.000 0.988 164 V HN 0.295 nan 8.190 nan 0.000 0.478 165 L N 4.825 126.019 121.223 -0.047 0.000 2.404 165 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 165 L C -0.704 176.116 176.870 -0.084 0.000 0.980 165 L CA -0.457 54.356 54.840 -0.044 0.000 0.836 165 L CB 1.877 43.906 42.059 -0.050 0.000 1.238 165 L HN 0.640 nan 8.230 nan 0.000 0.408 166 N N 1.554 120.158 118.700 -0.161 0.000 2.417 166 N HA 0.519 5.259 4.740 -0.000 0.000 0.300 166 N C -0.927 174.190 175.510 -0.655 0.000 1.102 166 N CA -0.374 52.408 53.050 -0.448 0.000 0.886 166 N CB 2.261 40.370 38.487 -0.631 0.000 1.203 166 N HN 0.353 nan 8.380 nan 0.000 0.496 167 S N 0.916 116.179 115.700 -0.727 0.000 2.614 167 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 167 S C -1.699 172.663 174.600 -0.397 0.000 1.161 167 S CA -0.783 57.136 58.200 -0.469 0.000 0.969 167 S CB 0.497 63.635 63.200 -0.103 0.000 1.059 167 S HN 0.415 nan 8.310 nan 0.000 0.482 168 W N 3.209 124.597 121.300 0.147 0.000 2.551 168 W HA 0.378 5.038 4.660 -0.000 0.000 0.330 168 W C 0.656 177.259 176.519 0.141 0.000 1.063 168 W CA -0.952 56.498 57.345 0.175 0.000 1.222 168 W CB 1.351 30.924 29.460 0.190 0.000 1.349 168 W HN 0.727 nan 8.180 nan 0.000 0.536 169 T N -1.168 113.589 114.554 0.338 0.000 2.849 169 T HA 0.144 4.494 4.350 -0.000 0.000 0.284 169 T C -0.050 174.777 174.700 0.213 0.000 1.004 169 T CA -0.496 61.726 62.100 0.204 0.000 1.021 169 T CB 1.345 70.271 68.868 0.097 0.000 1.013 169 T HN 0.135 nan 8.240 nan 0.000 0.527 170 D N 0.615 121.084 120.400 0.114 0.000 2.358 170 D HA 0.150 4.790 4.640 -0.000 0.000 0.244 170 D C 0.299 176.520 176.300 -0.131 0.000 1.163 170 D CA -0.278 53.761 54.000 0.066 0.000 0.945 170 D CB 0.488 41.315 40.800 0.046 0.000 1.152 170 D HN 0.658 nan 8.370 nan 0.000 0.451 171 Q N 1.044 120.670 119.800 -0.289 0.000 2.300 171 Q HA -0.055 4.285 4.340 -0.000 0.000 0.280 171 Q C -0.353 175.441 176.000 -0.343 0.000 1.033 171 Q CA -0.032 55.360 55.803 -0.685 0.000 0.903 171 Q CB 0.571 28.933 28.738 -0.625 0.000 1.195 171 Q HN 0.332 nan 8.270 nan 0.000 0.386 172 D N 1.761 121.958 120.400 -0.339 0.000 2.458 172 D HA -0.048 4.592 4.640 -0.000 0.000 0.243 172 D C 0.652 176.866 176.300 -0.143 0.000 1.146 172 D CA 0.320 54.208 54.000 -0.186 0.000 0.877 172 D CB 1.046 41.751 40.800 -0.159 0.000 1.176 172 D HN 0.679 nan 8.370 nan 0.000 0.461 173 S N 3.696 119.339 115.700 -0.095 0.000 2.436 173 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 173 S C 1.550 176.113 174.600 -0.062 0.000 1.014 173 S CA 0.506 58.664 58.200 -0.070 0.000 0.950 173 S CB 0.259 63.430 63.200 -0.048 0.000 0.784 173 S HN 0.459 nan 8.310 nan 0.000 0.504 174 K N 1.515 121.879 120.400 -0.060 0.000 2.029 174 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 174 K C 1.472 178.037 176.600 -0.057 0.000 1.042 174 K CA 1.497 57.753 56.287 -0.050 0.000 0.949 174 K CB -0.181 32.294 32.500 -0.041 0.000 0.740 174 K HN 0.549 nan 8.250 nan 0.000 0.442 175 D N -1.094 119.266 120.400 -0.067 0.000 2.369 175 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 175 D C -0.044 176.200 176.300 -0.094 0.000 1.077 175 D CA 0.018 53.979 54.000 -0.066 0.000 0.842 175 D CB 0.576 41.350 40.800 -0.043 0.000 0.947 175 D HN -0.095 nan 8.370 nan 0.000 0.509 176 S N -0.832 114.792 115.700 -0.126 0.000 3.476 176 S HA -0.188 4.282 4.470 -0.000 0.000 0.309 176 S C 0.537 175.040 174.600 -0.162 0.000 1.222 176 S CA 1.123 59.222 58.200 -0.168 0.000 0.922 176 S CB -2.357 60.734 63.200 -0.183 0.000 1.023 176 S HN 0.863 nan 8.310 nan 0.000 0.591 177 T N -1.205 113.260 114.554 -0.149 0.000 2.912 177 T HA 0.744 5.094 4.350 -0.000 0.000 0.280 177 T C -0.315 174.203 174.700 -0.304 0.000 0.989 177 T CA -0.590 61.470 62.100 -0.066 0.000 0.995 177 T CB 1.015 69.866 68.868 -0.027 0.000 1.077 177 T HN 0.136 nan 8.240 nan 0.000 0.531 178 Y N -0.515 119.576 120.300 -0.350 0.000 2.528 178 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 178 Y C 0.625 176.161 175.900 -0.607 0.000 1.093 178 Y CA -0.883 56.931 58.100 -0.476 0.000 1.134 178 Y CB 2.439 40.559 38.460 -0.566 0.000 1.253 178 Y HN 0.798 nan 8.280 nan 0.000 0.478 179 S N 2.287 117.975 115.700 -0.020 0.000 2.627 179 S HA 0.832 5.302 4.470 -0.000 0.000 0.283 179 S C -1.149 173.691 174.600 0.400 0.000 1.127 179 S CA -0.944 57.396 58.200 0.233 0.000 0.863 179 S CB 1.925 65.206 63.200 0.135 0.000 1.121 179 S HN 0.637 nan 8.310 nan 0.000 0.479 180 M N 0.454 120.306 119.600 0.420 0.000 2.520 180 M HA 0.728 5.208 4.480 -0.000 0.000 0.280 180 M C -1.417 174.994 176.300 0.185 0.000 1.232 180 M CA -0.599 54.837 55.300 0.226 0.000 0.892 180 M CB 2.085 34.779 32.600 0.158 0.000 1.728 180 M HN 0.544 nan 8.290 nan 0.000 0.475 181 S N 1.466 117.216 115.700 0.083 0.000 2.482 181 S HA 0.763 5.233 4.470 -0.000 0.000 0.303 181 S C -0.972 173.609 174.600 -0.032 0.000 1.091 181 S CA -0.485 57.806 58.200 0.151 0.000 1.057 181 S CB 1.893 65.276 63.200 0.305 0.000 1.031 181 S HN 0.885 nan 8.310 nan 0.000 0.485 182 S N 2.065 117.780 115.700 0.025 0.000 2.473 182 S HA 0.741 5.211 4.470 -0.000 0.000 0.307 182 S C -1.034 173.693 174.600 0.211 0.000 1.094 182 S CA -0.395 57.873 58.200 0.113 0.000 1.070 182 S CB 1.179 64.512 63.200 0.221 0.000 1.019 182 S HN 0.846 nan 8.310 nan 0.000 0.480 183 T N 4.929 119.536 114.554 0.087 0.000 2.890 183 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 183 T C -1.078 173.448 174.700 -0.289 0.000 0.993 183 T CA -0.410 61.648 62.100 -0.071 0.000 0.979 183 T CB 1.067 69.875 68.868 -0.099 0.000 0.967 183 T HN 0.543 nan 8.240 nan 0.000 0.441 184 L N 4.194 125.022 121.223 -0.658 0.000 2.260 184 L HA 0.545 4.885 4.340 -0.000 0.000 0.289 184 L C -0.227 176.370 176.870 -0.454 0.000 1.057 184 L CA 0.331 54.696 54.840 -0.791 0.000 0.811 184 L CB 0.643 41.818 42.059 -1.472 0.000 1.184 184 L HN 0.594 nan 8.230 nan 0.000 0.429 185 T N 6.551 120.931 114.554 -0.291 0.000 2.772 185 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 185 T C -0.003 174.611 174.700 -0.143 0.000 0.994 185 T CA -0.333 61.649 62.100 -0.197 0.000 0.951 185 T CB 0.645 69.428 68.868 -0.141 0.000 0.933 185 T HN 0.418 nan 8.240 nan 0.000 0.447 186 L N 1.975 123.124 121.223 -0.124 0.000 2.267 186 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 186 L C 0.911 177.764 176.870 -0.028 0.000 1.021 186 L CA -1.270 53.540 54.840 -0.049 0.000 0.861 186 L CB 1.582 43.648 42.059 0.012 0.000 1.443 186 L HN 0.603 nan 8.230 nan 0.000 0.475 187 T N -3.393 111.173 114.554 0.020 0.000 2.909 187 T HA 0.201 4.551 4.350 -0.000 0.000 0.286 187 T C 0.671 175.413 174.700 0.070 0.000 1.002 187 T CA -0.708 61.408 62.100 0.028 0.000 1.074 187 T CB 1.761 70.650 68.868 0.035 0.000 0.984 187 T HN 0.644 nan 8.240 nan 0.000 0.495 188 K N 1.079 121.512 120.400 0.056 0.000 2.074 188 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 188 K C 1.404 178.097 176.600 0.155 0.000 1.048 188 K CA 2.023 58.375 56.287 0.108 0.000 0.926 188 K CB -0.294 32.247 32.500 0.068 0.000 0.713 188 K HN 0.675 nan 8.250 nan 0.000 0.444 189 D N 0.755 121.215 120.400 0.099 0.000 2.106 189 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 189 D C 1.848 178.212 176.300 0.108 0.000 0.997 189 D CA 1.396 55.446 54.000 0.084 0.000 0.834 189 D CB -0.198 40.634 40.800 0.053 0.000 0.956 189 D HN 0.409 nan 8.370 nan 0.000 0.448 190 E N -0.471 119.806 120.200 0.128 0.000 2.085 190 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 190 E C 2.095 178.856 176.600 0.268 0.000 0.994 190 E CA 0.702 57.205 56.400 0.172 0.000 0.801 190 E CB -0.193 29.599 29.700 0.153 0.000 0.743 190 E HN 0.337 nan 8.360 nan 0.000 0.453 191 Y N 1.708 122.093 120.300 0.143 0.000 2.224 191 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 191 Y C 1.631 177.670 175.900 0.232 0.000 1.146 191 Y CA 1.648 59.865 58.100 0.196 0.000 1.182 191 Y CB 0.058 38.549 38.460 0.052 0.000 0.983 191 Y HN -0.013 nan 8.280 nan 0.000 0.524 192 E N -0.397 119.844 120.200 0.068 0.000 2.482 192 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 192 E C 1.826 178.384 176.600 -0.071 0.000 1.047 192 E CA 0.106 56.481 56.400 -0.043 0.000 0.869 192 E CB 0.009 29.730 29.700 0.035 0.000 0.836 192 E HN 0.449 nan 8.360 nan 0.000 0.520 193 R N 0.041 120.509 120.500 -0.053 0.000 2.313 193 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 193 R C 0.247 176.203 176.300 -0.572 0.000 0.958 193 R CA 0.443 56.399 56.100 -0.241 0.000 1.047 193 R CB 0.272 30.446 30.300 -0.210 0.000 0.955 193 R HN 0.154 nan 8.270 nan 0.000 0.481 194 H N -2.294 116.711 119.070 -0.109 0.000 2.946 194 H HA 0.114 4.670 4.556 -0.000 0.000 0.365 194 H C -0.186 175.009 175.328 -0.221 0.000 1.197 194 H CA -0.689 55.243 56.048 -0.193 0.000 1.131 194 H CB 1.970 31.553 29.762 -0.299 0.000 1.849 194 H HN -0.137 nan 8.280 nan 0.000 0.555 195 N N 0.368 118.992 118.700 -0.127 0.000 2.513 195 N HA -0.085 4.655 4.740 -0.000 0.000 0.196 195 N C -0.013 175.387 175.510 -0.184 0.000 1.041 195 N CA 0.503 53.483 53.050 -0.117 0.000 0.916 195 N CB 0.455 38.893 38.487 -0.081 0.000 1.172 195 N HN 0.465 nan 8.380 nan 0.000 0.444 196 S N -0.620 114.904 115.700 -0.294 0.000 2.480 196 S HA 0.416 4.886 4.470 -0.000 0.000 0.286 196 S C -1.219 173.048 174.600 -0.555 0.000 1.180 196 S CA -0.640 57.370 58.200 -0.317 0.000 1.075 196 S CB 0.574 63.659 63.200 -0.192 0.000 0.996 196 S HN 0.228 nan 8.310 nan 0.000 0.487 197 Y N 1.055 121.084 120.300 -0.453 0.000 2.350 197 Y HA 0.506 5.056 4.550 -0.000 0.000 0.338 197 Y C 0.452 176.251 175.900 -0.169 0.000 0.961 197 Y CA -0.618 57.298 58.100 -0.307 0.000 1.100 197 Y CB 2.528 40.743 38.460 -0.409 0.000 1.179 197 Y HN 0.702 nan 8.280 nan 0.000 0.454 198 T N 2.323 116.933 114.554 0.094 0.000 2.863 198 T HA 0.350 4.700 4.350 -0.000 0.000 0.285 198 T C -1.270 173.345 174.700 -0.142 0.000 1.009 198 T CA -0.551 61.545 62.100 -0.005 0.000 0.989 198 T CB 1.254 70.091 68.868 -0.052 0.000 1.004 198 T HN 0.723 nan 8.240 nan 0.000 0.455 199 c N 3.552 121.970 118.600 -0.303 0.000 2.293 199 c HA 0.584 5.154 4.570 -0.000 0.000 0.323 199 c C -0.099 173.754 174.090 -0.395 0.000 1.240 199 c CA -0.475 55.457 56.329 -0.661 0.000 1.497 199 c CB -0.712 41.404 42.510 -0.656 0.000 2.171 199 c HN 0.985 nan 8.230 nan 0.000 0.465 200 E N 3.503 123.474 120.200 -0.382 0.000 2.176 200 E HA 0.685 5.035 4.350 -0.000 0.000 0.267 200 E C -0.888 175.596 176.600 -0.195 0.000 0.893 200 E CA -0.264 56.005 56.400 -0.218 0.000 0.761 200 E CB 1.662 31.271 29.700 -0.152 0.000 1.133 200 E HN 0.857 nan 8.360 nan 0.000 0.409 201 A N 3.174 125.905 122.820 -0.147 0.000 2.332 201 A HA 0.459 4.779 4.320 -0.000 0.000 0.300 201 A C -0.444 177.097 177.584 -0.072 0.000 1.153 201 A CA -0.752 51.208 52.037 -0.129 0.000 0.764 201 A CB 1.053 19.949 19.000 -0.172 0.000 1.174 201 A HN 0.566 nan 8.150 nan 0.000 0.467 202 T N 0.615 115.144 114.554 -0.042 0.000 2.837 202 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 202 T C -0.459 174.271 174.700 0.050 0.000 0.984 202 T CA -0.418 61.679 62.100 -0.004 0.000 1.049 202 T CB 1.027 69.888 68.868 -0.011 0.000 0.947 202 T HN 0.781 nan 8.240 nan 0.000 0.472 203 H N 1.385 120.414 119.070 -0.068 0.000 3.094 203 H HA 0.211 4.767 4.556 -0.000 0.000 0.346 203 H C 0.539 175.851 175.328 -0.026 0.000 1.238 203 H CA -0.659 55.350 56.048 -0.064 0.000 1.209 203 H CB 2.092 31.791 29.762 -0.106 0.000 1.911 203 H HN 0.794 nan 8.280 nan 0.000 0.540 204 K N 1.116 121.157 120.400 -0.599 0.000 2.360 204 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 204 K C 0.993 177.492 176.600 -0.169 0.000 1.046 204 K CA 2.066 58.161 56.287 -0.321 0.000 0.940 204 K CB -0.094 32.220 32.500 -0.310 0.000 0.748 204 K HN 0.457 nan 8.250 nan 0.000 0.465 205 T N -2.159 112.339 114.554 -0.093 0.000 3.284 205 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 205 T C 0.221 174.966 174.700 0.074 0.000 1.144 205 T CA -0.086 62.065 62.100 0.086 0.000 1.021 205 T CB -0.021 69.001 68.868 0.257 0.000 0.984 205 T HN 0.141 nan 8.240 nan 0.000 0.545 206 S N -0.356 115.366 115.700 0.037 0.000 2.556 206 S HA 0.419 4.889 4.470 -0.000 0.000 0.280 206 S C 0.912 175.516 174.600 0.007 0.000 1.141 206 S CA -0.064 58.153 58.200 0.029 0.000 0.883 206 S CB 1.320 64.545 63.200 0.042 0.000 1.103 206 S HN 0.415 nan 8.310 nan 0.000 0.453 207 T N 0.731 115.287 114.554 0.003 0.000 2.896 207 T HA 0.133 4.483 4.350 -0.000 0.000 0.263 207 T C 0.700 175.398 174.700 -0.004 0.000 1.050 207 T CA 0.612 62.709 62.100 -0.004 0.000 1.140 207 T CB -0.300 68.566 68.868 -0.003 0.000 0.877 207 T HN 0.437 nan 8.240 nan 0.000 0.457 208 S N 3.610 119.310 115.700 -0.001 0.000 2.416 208 S HA 0.437 4.907 4.470 -0.000 0.000 0.287 208 S C -2.542 172.054 174.600 -0.007 0.000 1.139 208 S CA -1.082 57.115 58.200 -0.005 0.000 1.058 208 S CB 0.765 63.963 63.200 -0.004 0.000 0.967 208 S HN 0.285 nan 8.310 nan 0.000 0.495 209 P HA 0.005 nan 4.420 nan 0.000 0.261 209 P C -0.367 176.914 177.300 -0.032 0.000 1.173 209 P CA 0.272 63.357 63.100 -0.025 0.000 0.760 209 P CB 0.115 31.794 31.700 -0.034 0.000 0.783 210 I N 2.705 123.252 120.570 -0.039 0.000 2.496 210 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 210 I C 0.249 176.324 176.117 -0.071 0.000 1.080 210 I CA -0.180 61.092 61.300 -0.047 0.000 1.404 210 I CB 0.499 38.468 38.000 -0.051 0.000 1.403 210 I HN 0.005 nan 8.210 nan 0.000 0.539 211 V N 6.643 126.521 119.914 -0.061 0.000 2.638 211 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 211 V C -0.274 175.784 176.094 -0.059 0.000 1.052 211 V CA -0.827 61.430 62.300 -0.073 0.000 0.885 211 V CB 2.190 33.979 31.823 -0.058 0.000 0.999 211 V HN 0.602 nan 8.190 nan 0.000 0.424 212 K N 2.623 122.980 120.400 -0.072 0.000 2.507 212 K HA 0.736 5.056 4.320 -0.000 0.000 0.252 212 K C -0.873 175.734 176.600 0.013 0.000 0.943 212 K CA -0.314 55.951 56.287 -0.036 0.000 0.808 212 K CB 2.281 34.748 32.500 -0.056 0.000 1.142 212 K HN 0.668 nan 8.250 nan 0.000 0.426 213 S N 1.693 117.432 115.700 0.065 0.000 2.709 213 S HA 0.850 5.320 4.470 -0.000 0.000 0.302 213 S C -1.343 173.417 174.600 0.268 0.000 1.127 213 S CA -0.705 57.564 58.200 0.114 0.000 0.905 213 S CB 1.124 64.337 63.200 0.022 0.000 1.151 213 S HN 0.505 nan 8.310 nan 0.000 0.510 214 F N -0.425 119.579 119.950 0.090 0.000 2.719 214 F HA 0.616 5.143 4.527 -0.000 0.000 0.309 214 F C -1.403 174.481 175.800 0.139 0.000 1.138 214 F CA -1.073 56.983 58.000 0.094 0.000 0.943 214 F CB 0.881 39.933 39.000 0.086 0.000 1.304 214 F HN 0.319 nan 8.300 nan 0.000 0.445 215 N N 1.983 120.789 118.700 0.177 0.000 2.399 215 N HA 0.298 5.037 4.740 -0.000 0.000 0.295 215 N C 0.478 176.121 175.510 0.222 0.000 1.048 215 N CA -0.722 52.377 53.050 0.081 0.000 0.886 215 N CB 2.470 40.992 38.487 0.058 0.000 1.185 215 N HN 0.879 nan 8.380 nan 0.000 0.487 216 R N 1.487 122.077 120.500 0.149 0.000 2.120 216 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 216 R C -0.335 176.062 176.300 0.163 0.000 1.123 216 R CA 1.082 57.307 56.100 0.209 0.000 0.975 216 R CB 0.182 30.483 30.300 0.003 0.000 0.866 216 R HN 0.396 nan 8.270 nan 0.000 0.446 217 N N 1.625 120.385 118.700 0.099 0.000 3.025 217 N HA 0.137 4.877 4.740 -0.000 0.000 0.315 217 N C -1.277 174.280 175.510 0.078 0.000 1.511 217 N CA 0.149 53.245 53.050 0.076 0.000 1.097 217 N CB 0.840 39.350 38.487 0.037 0.000 1.395 217 N HN 0.329 nan 8.380 nan 0.000 0.511 218 E N 0.000 120.264 120.200 0.106 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.453 56.400 0.088 0.000 0.976 218 E CB 0.000 29.756 29.700 0.093 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440