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 3bhr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.088 0.000 0.988 2 K CA 0.000 56.343 56.287 0.094 0.000 0.838 2 K CB 0.000 32.539 32.500 0.065 0.000 1.064 3 Q N 0.049 119.909 119.800 0.101 0.000 2.170 3 Q HA -0.090 4.250 4.340 0.001 0.000 0.203 3 Q C 1.615 177.684 176.000 0.114 0.000 0.976 3 Q CA 2.046 57.881 55.803 0.055 0.000 0.858 3 Q CB -0.268 28.411 28.738 -0.097 0.000 0.907 3 Q HN 0.435 nan 8.270 nan 0.000 0.433 4 Y N 0.417 120.753 120.300 0.060 0.000 2.220 4 Y HA -0.094 4.457 4.550 0.001 0.000 0.291 4 Y C 1.530 177.414 175.900 -0.027 0.000 1.129 4 Y CA 1.190 59.292 58.100 0.004 0.000 1.161 4 Y CB 0.020 38.479 38.460 -0.001 0.000 0.997 4 Y HN 0.017 nan 8.280 nan 0.000 0.522 5 L N -0.125 121.084 121.223 -0.025 0.000 2.093 5 L HA -0.158 4.182 4.340 0.001 0.000 0.208 5 L C 2.301 179.103 176.870 -0.114 0.000 1.085 5 L CA 1.417 56.197 54.840 -0.099 0.000 0.755 5 L CB -0.536 41.533 42.059 0.017 0.000 0.904 5 L HN 0.229 nan 8.230 nan 0.000 0.435 6 E N 0.132 120.295 120.200 -0.061 0.000 2.085 6 E HA -0.276 4.074 4.350 0.001 0.000 0.194 6 E C 2.088 178.623 176.600 -0.108 0.000 0.994 6 E CA 1.299 57.668 56.400 -0.051 0.000 0.801 6 E CB -0.145 29.552 29.700 -0.004 0.000 0.743 6 E HN 0.252 nan 8.360 nan 0.000 0.453 7 L N 0.535 121.649 121.223 -0.182 0.000 2.027 7 L HA -0.142 4.199 4.340 0.001 0.000 0.206 7 L C 2.130 178.817 176.870 -0.304 0.000 1.074 7 L CA 1.657 56.306 54.840 -0.320 0.000 0.745 7 L CB -0.352 41.471 42.059 -0.395 0.000 0.898 7 L HN 0.146 nan 8.230 nan 0.000 0.433 8 M N -1.084 118.307 119.600 -0.348 0.000 2.082 8 M HA -0.277 4.203 4.480 0.001 0.000 0.258 8 M C 2.354 178.555 176.300 -0.164 0.000 1.069 8 M CA 2.159 57.292 55.300 -0.279 0.000 1.102 8 M CB -0.384 32.035 32.600 -0.303 0.000 1.336 8 M HN 0.359 nan 8.290 nan 0.000 0.404 9 Q N 0.754 120.476 119.800 -0.130 0.000 2.084 9 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 9 Q C 1.829 177.792 176.000 -0.062 0.000 0.978 9 Q CA 1.833 57.594 55.803 -0.070 0.000 0.844 9 Q CB -0.203 28.509 28.738 -0.043 0.000 0.898 9 Q HN 0.377 nan 8.270 nan 0.000 0.426 10 K N -0.925 119.424 120.400 -0.085 0.000 2.057 10 K HA -0.111 4.210 4.320 0.001 0.000 0.207 10 K C 1.788 178.348 176.600 -0.068 0.000 1.049 10 K CA 1.458 57.703 56.287 -0.069 0.000 0.931 10 K CB -0.041 32.404 32.500 -0.092 0.000 0.714 10 K HN 0.156 nan 8.250 nan 0.000 0.440 11 V N 1.753 121.608 119.914 -0.099 0.000 2.343 11 V HA -0.242 3.878 4.120 0.001 0.000 0.247 11 V C 2.320 178.389 176.094 -0.042 0.000 1.051 11 V CA 1.514 63.772 62.300 -0.070 0.000 1.036 11 V CB -0.353 31.420 31.823 -0.084 0.000 0.654 11 V HN 0.323 nan 8.190 nan 0.000 0.451 12 L N -0.180 121.015 121.223 -0.047 0.000 2.046 12 L HA -0.174 4.167 4.340 0.001 0.000 0.208 12 L C 2.297 179.167 176.870 0.000 0.000 1.077 12 L CA 1.610 56.437 54.840 -0.022 0.000 0.747 12 L CB -0.605 41.442 42.059 -0.019 0.000 0.896 12 L HN 0.349 nan 8.230 nan 0.000 0.432 13 D N -0.557 119.840 120.400 -0.004 0.000 2.194 13 D HA -0.105 4.535 4.640 0.001 0.000 0.204 13 D C 1.772 178.075 176.300 0.006 0.000 0.964 13 D CA 1.042 55.045 54.000 0.005 0.000 0.846 13 D CB 0.169 40.971 40.800 0.003 0.000 0.962 13 D HN 0.395 nan 8.370 nan 0.000 0.490 14 E N -0.103 120.098 120.200 0.001 0.000 2.514 14 E HA 0.212 4.562 4.350 0.001 0.000 0.215 14 E C 0.967 177.574 176.600 0.013 0.000 0.946 14 E CA -0.223 56.182 56.400 0.009 0.000 1.038 14 E CB 1.141 30.848 29.700 0.012 0.000 1.069 14 E HN 0.013 nan 8.360 nan 0.000 0.503 15 G N 1.869 110.673 108.800 0.006 0.000 2.483 15 G HA2 0.211 4.171 3.960 0.001 0.000 0.248 15 G HA3 0.211 4.171 3.960 0.001 0.000 0.248 15 G C 0.168 175.075 174.900 0.011 0.000 1.248 15 G CA -0.084 45.023 45.100 0.012 0.000 0.838 15 G HN 0.037 nan 8.290 nan 0.000 0.566 16 T N -0.294 114.268 114.554 0.013 0.000 2.925 16 T HA 0.477 4.828 4.350 0.001 0.000 0.285 16 T C 0.016 174.714 174.700 -0.003 0.000 1.021 16 T CA -0.751 61.353 62.100 0.006 0.000 1.042 16 T CB 1.643 70.514 68.868 0.005 0.000 1.037 16 T HN 0.524 nan 8.240 nan 0.000 0.481 17 Q N 1.496 121.292 119.800 -0.006 0.000 2.297 17 Q HA 0.300 4.640 4.340 0.001 0.000 0.267 17 Q C -0.369 175.618 176.000 -0.020 0.000 1.006 17 Q CA 0.213 56.008 55.803 -0.013 0.000 0.896 17 Q CB 0.738 29.471 28.738 -0.007 0.000 1.186 17 Q HN 0.504 nan 8.270 nan 0.000 0.392 18 K N 2.477 122.857 120.400 -0.033 0.000 2.482 18 K HA 0.284 4.605 4.320 0.001 0.000 0.251 18 K C -0.884 175.689 176.600 -0.046 0.000 0.936 18 K CA -0.766 55.496 56.287 -0.042 0.000 0.791 18 K CB 1.362 33.829 32.500 -0.055 0.000 1.213 18 K HN 0.547 nan 8.250 nan 0.000 0.428 19 N N 2.154 120.836 118.700 -0.031 0.000 2.326 19 N HA 0.069 4.810 4.740 0.001 0.000 0.239 19 N C -0.727 174.764 175.510 -0.031 0.000 1.301 19 N CA 0.466 53.504 53.050 -0.020 0.000 0.909 19 N CB 0.591 39.074 38.487 -0.008 0.000 1.156 19 N HN 0.696 nan 8.380 nan 0.000 0.462 20 D N -1.859 118.538 120.400 -0.006 0.000 2.596 20 D HA 0.141 4.782 4.640 0.001 0.000 0.262 20 D C 0.577 176.902 176.300 0.041 0.000 1.210 20 D CA -0.607 53.392 54.000 -0.001 0.000 0.873 20 D CB 1.548 42.334 40.800 -0.024 0.000 1.408 20 D HN 0.404 nan 8.370 nan 0.000 0.441 21 R N -0.276 120.256 120.500 0.054 0.000 2.159 21 R HA -0.237 4.104 4.340 0.001 0.000 0.252 21 R C 1.859 178.209 176.300 0.083 0.000 1.144 21 R CA 3.103 59.248 56.100 0.074 0.000 0.961 21 R CB -0.762 29.596 30.300 0.097 0.000 0.877 21 R HN 0.683 nan 8.270 nan 0.000 0.444 22 T N -3.764 110.853 114.554 0.105 0.000 3.088 22 T HA 0.158 4.509 4.350 0.001 0.000 0.259 22 T C 1.334 176.070 174.700 0.060 0.000 1.122 22 T CA 0.770 62.923 62.100 0.089 0.000 1.095 22 T CB 0.335 69.254 68.868 0.084 0.000 0.930 22 T HN 0.550 nan 8.240 nan 0.000 0.508 23 G N 0.242 109.080 108.800 0.062 0.000 2.159 23 G HA2 -0.297 3.664 3.960 0.001 0.000 0.256 23 G HA3 -0.297 3.664 3.960 0.001 0.000 0.256 23 G C 0.819 175.746 174.900 0.045 0.000 0.977 23 G CA 0.612 45.738 45.100 0.042 0.000 0.652 23 G HN 0.560 nan 8.290 nan 0.000 0.531 24 T N -0.059 114.542 114.554 0.077 0.000 2.939 24 T HA 0.451 4.801 4.350 0.001 0.000 0.254 24 T C 1.582 176.339 174.700 0.094 0.000 1.041 24 T CA 1.686 63.838 62.100 0.087 0.000 1.142 24 T CB -0.010 68.929 68.868 0.118 0.000 0.874 24 T HN 2.191 nan 8.240 nan 0.000 0.452 25 G N 1.631 110.488 108.800 0.095 0.000 2.785 25 G HA2 0.134 4.095 3.960 0.001 0.000 0.686 25 G HA3 0.134 4.095 3.960 0.001 0.000 0.686 25 G C -0.241 174.656 174.900 -0.006 0.000 1.155 25 G CA -0.528 44.590 45.100 0.029 0.000 0.760 25 G HN 0.785 nan 8.290 nan 0.000 0.624 26 T N -0.767 113.733 114.554 -0.091 0.000 2.883 26 T HA 0.776 5.126 4.350 0.001 0.000 0.296 26 T C -0.175 174.476 174.700 -0.081 0.000 1.117 26 T CA -1.018 60.985 62.100 -0.162 0.000 1.006 26 T CB 2.025 70.684 68.868 -0.348 0.000 1.191 26 T HN 1.007 nan 8.240 nan 0.000 0.508 27 L N 2.105 123.294 121.223 -0.056 0.000 2.282 27 L HA 0.671 5.011 4.340 0.001 0.000 0.288 27 L C 0.151 177.023 176.870 0.004 0.000 1.033 27 L CA -0.634 54.193 54.840 -0.022 0.000 0.807 27 L CB 1.674 43.725 42.059 -0.013 0.000 1.209 27 L HN 0.875 nan 8.230 nan 0.000 0.423 28 S N 4.502 120.213 115.700 0.019 0.000 2.538 28 S HA 0.758 5.229 4.470 0.001 0.000 0.288 28 S C -0.687 173.956 174.600 0.072 0.000 1.108 28 S CA -0.675 57.563 58.200 0.065 0.000 0.971 28 S CB 1.336 64.567 63.200 0.052 0.000 1.041 28 S HN 0.484 nan 8.310 nan 0.000 0.483 29 I N 0.896 121.525 120.570 0.099 0.000 2.846 29 I HA 0.797 4.968 4.170 0.001 0.000 0.307 29 I C -1.520 174.731 176.117 0.223 0.000 1.053 29 I CA -1.081 60.292 61.300 0.123 0.000 1.050 29 I CB 1.776 39.817 38.000 0.069 0.000 1.239 29 I HN 0.570 nan 8.210 nan 0.000 0.439 30 F N 3.243 123.217 119.950 0.039 0.000 2.460 30 F HA 0.759 5.287 4.527 0.001 0.000 0.341 30 F C 0.300 176.124 175.800 0.040 0.000 1.130 30 F CA -0.295 57.728 58.000 0.038 0.000 0.962 30 F CB 1.172 40.188 39.000 0.026 0.000 1.171 30 F HN 0.963 nan 8.300 nan 0.000 0.436 31 G N 4.136 112.676 108.800 -0.435 0.000 3.405 31 G HA2 0.081 4.041 3.960 0.001 0.000 0.676 31 G HA3 0.081 4.041 3.960 0.001 0.000 0.676 31 G C -1.686 173.165 174.900 -0.081 0.000 1.039 31 G CA -0.316 44.545 45.100 -0.399 0.000 0.855 31 G HN 1.279 nan 8.290 nan 0.000 0.443 32 H N 0.756 119.711 119.070 -0.192 0.000 3.046 32 H HA 0.777 5.334 4.556 0.001 0.000 0.361 32 H C -0.716 174.571 175.328 -0.068 0.000 1.235 32 H CA -0.360 55.656 56.048 -0.054 0.000 1.146 32 H CB 2.065 31.883 29.762 0.093 0.000 1.859 32 H HN 0.754 nan 8.280 nan 0.000 0.548 33 Q N 3.969 123.417 119.800 -0.586 0.000 2.315 33 Q HA 0.582 4.923 4.340 0.001 0.000 0.273 33 Q C -1.703 174.094 176.000 -0.338 0.000 1.053 33 Q CA -0.881 54.731 55.803 -0.318 0.000 0.817 33 Q CB 1.884 30.455 28.738 -0.278 0.000 1.326 33 Q HN 0.712 nan 8.270 nan 0.000 0.423 34 M N 2.108 121.667 119.600 -0.069 0.000 2.593 34 M HA 0.602 5.083 4.480 0.001 0.000 0.290 34 M C -1.017 175.127 176.300 -0.261 0.000 1.244 34 M CA -0.825 54.376 55.300 -0.165 0.000 0.857 34 M CB 2.917 35.462 32.600 -0.092 0.000 1.738 34 M HN 0.478 nan 8.290 nan 0.000 0.461 35 R N 1.266 121.503 120.500 -0.438 0.000 2.621 35 R HA 0.721 5.061 4.340 0.001 0.000 0.292 35 R C -2.188 173.776 176.300 -0.559 0.000 0.969 35 R CA -0.378 55.511 56.100 -0.352 0.000 0.887 35 R CB 1.497 31.677 30.300 -0.200 0.000 1.180 35 R HN 0.651 nan 8.270 nan 0.000 0.450 36 F N 2.738 122.706 119.950 0.030 0.000 2.460 36 F HA 0.304 4.832 4.527 0.001 0.000 0.341 36 F C 0.332 176.185 175.800 0.088 0.000 1.130 36 F CA -0.982 57.063 58.000 0.074 0.000 0.962 36 F CB 1.580 40.656 39.000 0.125 0.000 1.171 36 F HN 0.379 nan 8.300 nan 0.000 0.436 37 N N 4.174 122.993 118.700 0.198 0.000 2.406 37 N HA 0.168 4.909 4.740 0.001 0.000 0.251 37 N C 0.578 176.198 175.510 0.183 0.000 1.069 37 N CA 0.037 53.180 53.050 0.155 0.000 0.947 37 N CB 0.827 39.371 38.487 0.095 0.000 1.111 37 N HN 0.756 nan 8.380 nan 0.000 0.497 38 L N 2.306 123.640 121.223 0.185 0.000 2.465 38 L HA -0.059 4.282 4.340 0.001 0.000 0.224 38 L C 1.906 178.890 176.870 0.189 0.000 1.145 38 L CA 0.599 55.558 54.840 0.198 0.000 0.834 38 L CB -0.097 42.060 42.059 0.164 0.000 0.944 38 L HN 0.549 nan 8.230 nan 0.000 0.451 39 Q N -0.335 119.547 119.800 0.137 0.000 2.378 39 Q HA -0.115 4.226 4.340 0.001 0.000 0.205 39 Q C 0.977 177.048 176.000 0.118 0.000 0.954 39 Q CA 0.819 56.693 55.803 0.119 0.000 0.901 39 Q CB 0.091 28.881 28.738 0.086 0.000 0.981 39 Q HN 0.508 nan 8.270 nan 0.000 0.483 40 D N 0.082 120.556 120.400 0.122 0.000 2.317 40 D HA 0.113 4.754 4.640 0.001 0.000 0.211 40 D C 0.807 177.179 176.300 0.120 0.000 0.966 40 D CA 0.851 54.916 54.000 0.110 0.000 0.876 40 D CB 0.591 41.456 40.800 0.108 0.000 0.927 40 D HN 0.277 nan 8.370 nan 0.000 0.519 41 G N -0.253 108.636 108.800 0.149 0.000 2.347 41 G HA2 0.031 3.992 3.960 0.001 0.000 0.321 41 G HA3 0.031 3.992 3.960 0.001 0.000 0.321 41 G C -1.622 173.388 174.900 0.183 0.000 1.412 41 G CA -1.142 44.053 45.100 0.158 0.000 0.990 41 G HN 0.002 nan 8.290 nan 0.000 0.637 42 F N 3.274 123.223 119.950 -0.002 0.000 2.444 42 F HA 0.562 5.089 4.527 0.001 0.000 0.360 42 F C -1.385 174.354 175.800 -0.102 0.000 1.106 42 F CA -2.349 55.607 58.000 -0.074 0.000 1.170 42 F CB 1.454 40.345 39.000 -0.182 0.000 1.113 42 F HN 0.174 nan 8.300 nan 0.000 0.521 43 P HA 0.087 nan 4.420 nan 0.000 0.231 43 P C -0.945 175.940 177.300 -0.693 0.000 1.811 43 P CA -0.055 62.699 63.100 -0.576 0.000 1.051 43 P CB 0.407 31.666 31.700 -0.734 0.000 1.951 44 L N 3.955 124.910 121.223 -0.447 0.000 2.287 44 L HA 0.254 4.595 4.340 0.001 0.000 0.287 44 L C -0.056 176.724 176.870 -0.150 0.000 1.022 44 L CA -0.772 53.865 54.840 -0.337 0.000 0.814 44 L CB 1.716 43.588 42.059 -0.312 0.000 1.217 44 L HN -0.089 nan 8.230 nan 0.000 0.420 45 V N 4.493 124.289 119.914 -0.196 0.000 2.644 45 V HA -0.014 4.106 4.120 0.001 0.000 0.305 45 V C 1.505 177.665 176.094 0.110 0.000 1.053 45 V CA 1.247 63.470 62.300 -0.130 0.000 1.186 45 V CB 0.681 32.303 31.823 -0.335 0.000 0.895 45 V HN 1.023 nan 8.190 nan 0.000 0.490 46 T N -0.635 113.997 114.554 0.130 0.000 3.014 46 T HA -0.057 4.294 4.350 0.001 0.000 0.250 46 T C 1.456 176.260 174.700 0.173 0.000 1.060 46 T CA 0.535 62.737 62.100 0.169 0.000 1.040 46 T CB -0.060 68.901 68.868 0.156 0.000 0.971 46 T HN 0.764 nan 8.240 nan 0.000 0.497 47 T N 0.168 114.797 114.554 0.125 0.000 3.160 47 T HA 0.202 4.553 4.350 0.001 0.000 0.257 47 T C 0.440 175.171 174.700 0.053 0.000 1.147 47 T CA -0.099 62.040 62.100 0.065 0.000 1.064 47 T CB -0.506 68.363 68.868 0.002 0.000 0.949 47 T HN 0.796 nan 8.240 nan 0.000 0.526 48 K N 0.035 120.475 120.400 0.067 0.000 2.546 48 K HA 0.445 4.766 4.320 0.001 0.000 0.264 48 K C -1.168 175.480 176.600 0.080 0.000 0.937 48 K CA -1.170 55.157 56.287 0.068 0.000 0.833 48 K CB 1.750 34.264 32.500 0.023 0.000 1.378 48 K HN -0.030 nan 8.250 nan 0.000 0.432 49 R N 2.196 122.743 120.500 0.080 0.000 2.370 49 R HA 0.178 4.519 4.340 0.001 0.000 0.309 49 R C -1.022 175.383 176.300 0.176 0.000 1.059 49 R CA -0.248 55.920 56.100 0.115 0.000 0.981 49 R CB 0.175 30.517 30.300 0.071 0.000 0.972 49 R HN 0.673 nan 8.270 nan 0.000 0.437 50 C N 3.857 123.312 119.300 0.259 0.000 2.365 50 C HA 0.207 4.667 4.460 0.001 0.000 0.351 50 C C 0.442 175.548 174.990 0.194 0.000 1.240 50 C CA -0.582 58.551 59.018 0.192 0.000 2.062 50 C CB 0.664 28.430 27.740 0.043 0.000 2.387 50 C HN 0.775 nan 8.230 nan 0.000 0.537 51 H N 2.865 121.977 119.070 0.071 0.000 3.109 51 H HA 0.128 4.685 4.556 0.001 0.000 0.266 51 H C 0.794 176.040 175.328 -0.137 0.000 1.334 51 H CA -0.233 55.833 56.048 0.031 0.000 1.456 51 H CB 0.396 30.241 29.762 0.138 0.000 1.587 51 H HN 0.689 nan 8.280 nan 0.000 0.500 52 L N 3.729 124.840 121.223 -0.186 0.000 2.127 52 L HA -0.205 4.136 4.340 0.001 0.000 0.211 52 L C 2.861 179.589 176.870 -0.236 0.000 1.089 52 L CA 1.083 55.765 54.840 -0.265 0.000 0.757 52 L CB -0.269 41.675 42.059 -0.191 0.000 0.899 52 L HN 0.574 nan 8.230 nan 0.000 0.434 53 R N -0.384 119.924 120.500 -0.321 0.000 2.096 53 R HA -0.197 4.144 4.340 0.001 0.000 0.240 53 R C 2.404 178.607 176.300 -0.160 0.000 1.139 53 R CA 2.070 58.044 56.100 -0.211 0.000 0.952 53 R CB -0.170 29.814 30.300 -0.527 0.000 0.854 53 R HN 0.252 nan 8.270 nan 0.000 0.436 54 S N 0.398 115.924 115.700 -0.291 0.000 2.368 54 S HA -0.087 4.384 4.470 0.001 0.000 0.224 54 S C 1.894 176.456 174.600 -0.065 0.000 1.029 54 S CA 1.265 59.460 58.200 -0.009 0.000 0.988 54 S CB -0.155 63.217 63.200 0.286 0.000 0.838 54 S HN 0.283 nan 8.310 nan 0.000 0.462 55 I N 1.259 121.631 120.570 -0.329 0.000 2.179 55 I HA -0.191 3.980 4.170 0.001 0.000 0.242 55 I C 2.040 178.023 176.117 -0.224 0.000 1.088 55 I CA 1.294 62.366 61.300 -0.380 0.000 1.357 55 I CB -0.375 37.280 38.000 -0.575 0.000 1.051 55 I HN 0.244 nan 8.210 nan 0.000 0.409 56 I N -0.336 120.107 120.570 -0.211 0.000 2.202 56 I HA -0.287 3.884 4.170 0.001 0.000 0.242 56 I C 2.623 178.674 176.117 -0.111 0.000 1.091 56 I CA 1.235 62.398 61.300 -0.229 0.000 1.368 56 I CB -0.682 37.187 38.000 -0.219 0.000 1.058 56 I HN 0.291 nan 8.210 nan 0.000 0.410 57 H N 0.452 119.561 119.070 0.066 0.000 2.387 57 H HA -0.181 4.375 4.556 0.001 0.000 0.299 57 H C 2.084 177.489 175.328 0.127 0.000 1.090 57 H CA 1.502 57.638 56.048 0.147 0.000 1.332 57 H CB -0.124 29.660 29.762 0.036 0.000 1.386 57 H HN 0.449 nan 8.280 nan 0.000 0.516 58 E N 0.493 120.743 120.200 0.082 0.000 2.110 58 E HA -0.151 4.200 4.350 0.001 0.000 0.193 58 E C 2.207 178.591 176.600 -0.361 0.000 0.988 58 E CA 0.638 56.987 56.400 -0.086 0.000 0.804 58 E CB 0.014 29.671 29.700 -0.072 0.000 0.745 58 E HN 0.182 nan 8.360 nan 0.000 0.458 59 L N 0.806 121.901 121.223 -0.213 0.000 2.056 59 L HA -0.112 4.228 4.340 0.001 0.000 0.207 59 L C 2.144 179.045 176.870 0.051 0.000 1.078 59 L CA 1.402 56.178 54.840 -0.107 0.000 0.749 59 L CB -0.307 41.702 42.059 -0.084 0.000 0.901 59 L HN 0.186 nan 8.230 nan 0.000 0.433 60 L N -2.042 119.233 121.223 0.086 0.000 2.141 60 L HA -0.217 4.124 4.340 0.001 0.000 0.209 60 L C 2.372 179.292 176.870 0.083 0.000 1.094 60 L CA 1.428 56.359 54.840 0.153 0.000 0.763 60 L CB -0.776 41.421 42.059 0.231 0.000 0.908 60 L HN 0.519 nan 8.230 nan 0.000 0.437 61 W N 0.839 122.020 121.300 -0.198 0.000 2.355 61 W HA -0.221 4.440 4.660 0.001 0.000 0.309 61 W C 2.285 178.732 176.519 -0.119 0.000 1.206 61 W CA 1.238 58.393 57.345 -0.317 0.000 1.284 61 W CB -0.375 28.964 29.460 -0.201 0.000 1.145 61 W HN -0.024 nan 8.180 nan 0.000 0.502 62 F N 0.640 120.497 119.950 -0.155 0.000 2.091 62 F HA -0.229 4.299 4.527 0.001 0.000 0.299 62 F C 2.328 178.016 175.800 -0.187 0.000 1.103 62 F CA 1.498 59.215 58.000 -0.472 0.000 1.228 62 F CB -1.596 37.011 39.000 -0.655 0.000 0.984 62 F HN -0.114 nan 8.300 nan 0.000 0.477 63 L N -0.762 120.634 121.223 0.289 0.000 2.201 63 L HA -0.210 4.130 4.340 0.001 0.000 0.212 63 L C 2.214 179.265 176.870 0.301 0.000 1.105 63 L CA 1.045 56.145 54.840 0.433 0.000 0.775 63 L CB -0.620 41.705 42.059 0.444 0.000 0.913 63 L HN 0.209 nan 8.230 nan 0.000 0.440 64 Q N -0.374 119.480 119.800 0.089 0.000 2.378 64 Q HA 0.006 4.347 4.340 0.001 0.000 0.205 64 Q C 1.449 177.391 176.000 -0.097 0.000 0.954 64 Q CA 0.708 56.495 55.803 -0.026 0.000 0.901 64 Q CB 0.207 28.875 28.738 -0.117 0.000 0.981 64 Q HN 0.582 nan 8.270 nan 0.000 0.483 65 G N 1.430 110.159 108.800 -0.118 0.000 2.132 65 G HA2 -0.230 3.731 3.960 0.001 0.000 0.234 65 G HA3 -0.230 3.731 3.960 0.001 0.000 0.234 65 G C -0.443 174.303 174.900 -0.256 0.000 0.989 65 G CA 0.170 45.179 45.100 -0.151 0.000 0.676 65 G HN 0.318 nan 8.290 nan 0.000 0.522 66 D N 0.397 120.558 120.400 -0.398 0.000 2.256 66 D HA 0.580 5.221 4.640 0.001 0.000 0.250 66 D C 1.586 177.478 176.300 -0.679 0.000 1.093 66 D CA 0.611 54.361 54.000 -0.417 0.000 0.882 66 D CB 1.087 41.698 40.800 -0.315 0.000 1.185 66 D HN 0.310 nan 8.370 nan 0.000 0.437 67 T N 0.046 114.413 114.554 -0.312 0.000 3.091 67 T HA 0.170 4.521 4.350 0.001 0.000 0.277 67 T C 0.429 175.189 174.700 0.101 0.000 0.996 67 T CA -0.675 61.285 62.100 -0.233 0.000 0.897 67 T CB -0.103 68.636 68.868 -0.215 0.000 1.109 67 T HN 0.253 nan 8.240 nan 0.000 0.534 68 N N 1.804 120.633 118.700 0.214 0.000 2.405 68 N HA 0.312 5.053 4.740 0.001 0.000 0.299 68 N C 1.006 176.718 175.510 0.336 0.000 1.075 68 N CA -0.570 52.612 53.050 0.220 0.000 0.884 68 N CB 1.850 40.411 38.487 0.124 0.000 1.194 68 N HN 0.432 nan 8.380 nan 0.000 0.491 69 I N 0.632 121.268 120.570 0.111 0.000 3.564 69 I HA 0.137 4.308 4.170 0.001 0.000 0.294 69 I C 1.630 177.598 176.117 -0.249 0.000 1.289 69 I CA 0.127 61.344 61.300 -0.138 0.000 1.325 69 I CB -0.077 37.763 38.000 -0.266 0.000 1.039 69 I HN 0.373 nan 8.210 nan 0.000 0.474 70 A N 1.877 124.660 122.820 -0.063 0.000 1.892 70 A HA -0.295 4.026 4.320 0.001 0.000 0.218 70 A C 2.303 179.893 177.584 0.010 0.000 1.188 70 A CA 2.094 54.117 52.037 -0.024 0.000 0.631 70 A CB -1.214 17.819 19.000 0.054 0.000 0.822 70 A HN 0.706 nan 8.150 nan 0.000 0.447 71 Y N 0.539 120.827 120.300 -0.020 0.000 2.165 71 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 71 Y C 1.947 177.763 175.900 -0.141 0.000 1.155 71 Y CA 1.956 60.047 58.100 -0.014 0.000 1.164 71 Y CB -0.264 38.283 38.460 0.147 0.000 0.978 71 Y HN 0.231 nan 8.280 nan 0.000 0.513 72 L N -0.835 120.235 121.223 -0.255 0.000 2.017 72 L HA -0.262 4.078 4.340 0.001 0.000 0.208 72 L C 2.470 179.227 176.870 -0.188 0.000 1.073 72 L CA 1.807 56.442 54.840 -0.342 0.000 0.745 72 L CB -0.891 40.933 42.059 -0.392 0.000 0.894 72 L HN 0.372 nan 8.230 nan 0.000 0.432 73 H N -0.319 118.620 119.070 -0.218 0.000 2.353 73 H HA -0.172 4.385 4.556 0.001 0.000 0.300 73 H C 2.152 177.357 175.328 -0.206 0.000 1.090 73 H CA 1.024 56.974 56.048 -0.164 0.000 1.327 73 H CB 0.204 29.913 29.762 -0.089 0.000 1.383 73 H HN 0.383 nan 8.280 nan 0.000 0.508 74 E N 0.392 120.529 120.200 -0.105 0.000 2.219 74 E HA -0.146 4.205 4.350 0.001 0.000 0.198 74 E C 0.959 177.379 176.600 -0.300 0.000 0.998 74 E CA 0.794 57.084 56.400 -0.184 0.000 0.818 74 E CB 0.132 29.710 29.700 -0.204 0.000 0.741 74 E HN 0.431 nan 8.360 nan 0.000 0.477 75 N N 0.535 118.963 118.700 -0.453 0.000 2.238 75 N HA 0.042 4.782 4.740 0.001 0.000 0.222 75 N C -0.642 174.611 175.510 -0.430 0.000 1.133 75 N CA 0.018 52.704 53.050 -0.606 0.000 0.854 75 N CB 0.648 38.419 38.487 -1.194 0.000 1.041 75 N HN 0.083 nan 8.380 nan 0.000 0.510 76 N N 0.454 119.001 118.700 -0.255 0.000 2.727 76 N HA -0.144 4.597 4.740 0.001 0.000 0.249 76 N C -0.977 174.478 175.510 -0.091 0.000 1.048 76 N CA 0.488 53.445 53.050 -0.155 0.000 0.714 76 N CB -1.204 37.207 38.487 -0.126 0.000 0.959 76 N HN 0.011 nan 8.380 nan 0.000 0.544 77 V N 0.853 120.715 119.914 -0.086 0.000 2.384 77 V HA 0.387 4.508 4.120 0.001 0.000 0.287 77 V C 1.251 177.401 176.094 0.094 0.000 1.020 77 V CA 0.016 62.319 62.300 0.006 0.000 0.850 77 V CB 1.762 33.556 31.823 -0.047 0.000 0.987 77 V HN 0.414 nan 8.190 nan 0.000 0.436 78 T N 0.449 115.069 114.554 0.111 0.000 3.182 78 T HA 0.172 4.523 4.350 0.001 0.000 0.277 78 T C 1.251 176.045 174.700 0.157 0.000 1.013 78 T CA 0.268 62.454 62.100 0.143 0.000 0.900 78 T CB -0.323 68.568 68.868 0.038 0.000 1.098 78 T HN 0.591 nan 8.240 nan 0.000 0.543 79 I N -3.601 117.062 120.570 0.155 0.000 2.756 79 I HA 0.276 4.446 4.170 0.001 0.000 0.262 79 I C 1.403 177.584 176.117 0.107 0.000 1.225 79 I CA 0.512 61.872 61.300 0.099 0.000 1.472 79 I CB -0.391 37.648 38.000 0.064 0.000 1.094 79 I HN 0.189 nan 8.210 nan 0.000 0.454 80 W N 1.352 122.789 121.300 0.230 0.000 3.132 80 W HA 0.200 4.861 4.660 0.002 0.000 0.364 80 W C 1.405 178.129 176.519 0.342 0.000 1.129 80 W CA -0.415 57.146 57.345 0.360 0.000 1.815 80 W CB 0.252 29.808 29.460 0.161 0.000 1.099 80 W HN 0.039 nan 8.180 nan 0.000 0.605 81 D N 0.604 121.220 120.400 0.361 0.000 2.144 81 D HA -0.179 4.462 4.640 0.001 0.000 0.199 81 D C 1.503 177.846 176.300 0.070 0.000 0.984 81 D CA 1.415 55.550 54.000 0.225 0.000 0.834 81 D CB -0.132 40.770 40.800 0.172 0.000 0.955 81 D HN 0.187 nan 8.370 nan 0.000 0.465 82 E N -0.765 119.319 120.200 -0.194 0.000 2.338 82 E HA -0.092 4.259 4.350 0.001 0.000 0.197 82 E C 1.396 177.630 176.600 -0.609 0.000 1.007 82 E CA 0.552 56.574 56.400 -0.630 0.000 0.849 82 E CB -0.061 28.843 29.700 -1.327 0.000 0.774 82 E HN 0.480 nan 8.360 nan 0.000 0.506 83 W N -0.152 121.265 121.300 0.194 0.000 3.103 83 W HA 0.480 5.141 4.660 0.001 0.000 0.325 83 W C 0.429 177.070 176.519 0.203 0.000 1.170 83 W CA -0.326 57.153 57.345 0.223 0.000 1.712 83 W CB 0.033 29.706 29.460 0.356 0.000 1.068 83 W HN -0.093 nan 8.180 nan 0.000 0.592 84 A N 2.144 125.168 122.820 0.340 0.000 2.340 84 A HA 0.283 4.604 4.320 0.001 0.000 0.268 84 A C 0.275 177.943 177.584 0.141 0.000 1.100 84 A CA -0.102 52.077 52.037 0.237 0.000 0.803 84 A CB 0.311 19.430 19.000 0.198 0.000 1.043 84 A HN 0.155 nan 8.150 nan 0.000 0.488 85 D N 0.672 121.139 120.400 0.113 0.000 2.478 85 D HA 0.220 4.861 4.640 0.001 0.000 0.274 85 D C 0.512 176.848 176.300 0.060 0.000 1.234 85 D CA -0.189 53.857 54.000 0.076 0.000 1.069 85 D CB 0.064 40.902 40.800 0.064 0.000 1.113 85 D HN 0.364 nan 8.370 nan 0.000 0.571 86 E N -0.899 119.328 120.200 0.045 0.000 2.153 86 E HA -0.086 4.265 4.350 0.001 0.000 0.194 86 E C 1.062 177.685 176.600 0.039 0.000 0.988 86 E CA 0.987 57.409 56.400 0.038 0.000 0.811 86 E CB -0.330 29.388 29.700 0.029 0.000 0.746 86 E HN 0.369 nan 8.360 nan 0.000 0.466 87 N N -0.477 118.246 118.700 0.038 0.000 2.336 87 N HA 0.079 4.820 4.740 0.001 0.000 0.189 87 N C 0.694 176.226 175.510 0.037 0.000 1.113 87 N CA 0.852 53.923 53.050 0.035 0.000 0.858 87 N CB 1.046 39.550 38.487 0.029 0.000 0.970 87 N HN 0.260 nan 8.380 nan 0.000 0.471 88 G N 0.761 109.587 108.800 0.043 0.000 2.136 88 G HA2 -0.212 3.749 3.960 0.001 0.000 0.242 88 G HA3 -0.212 3.749 3.960 0.001 0.000 0.242 88 G C -0.547 174.391 174.900 0.063 0.000 0.989 88 G CA -0.151 44.970 45.100 0.035 0.000 0.682 88 G HN 0.244 nan 8.290 nan 0.000 0.522 89 D N -0.512 119.929 120.400 0.069 0.000 2.225 89 D HA 0.574 5.215 4.640 0.001 0.000 0.249 89 D C 1.422 177.777 176.300 0.092 0.000 1.052 89 D CA -0.339 53.702 54.000 0.069 0.000 0.909 89 D CB 1.507 42.332 40.800 0.041 0.000 1.186 89 D HN 0.115 nan 8.370 nan 0.000 0.431 90 L N 0.825 122.092 121.223 0.073 0.000 2.817 90 L HA 0.263 4.604 4.340 0.001 0.000 0.248 90 L C 1.192 178.069 176.870 0.011 0.000 1.133 90 L CA 0.090 54.976 54.840 0.077 0.000 0.935 90 L CB 0.239 42.322 42.059 0.041 0.000 1.266 90 L HN 0.651 nan 8.230 nan 0.000 0.535 91 G N 1.501 110.289 108.800 -0.020 0.000 2.725 91 G HA2 -0.183 3.778 3.960 0.001 0.000 0.220 91 G HA3 -0.183 3.778 3.960 0.001 0.000 0.220 91 G C -2.607 172.224 174.900 -0.115 0.000 1.357 91 G CA -0.524 44.541 45.100 -0.060 0.000 0.866 91 G HN -0.019 nan 8.290 nan 0.000 0.548 92 P HA 0.365 nan 4.420 nan 0.000 0.220 92 P C 0.922 178.084 177.300 -0.229 0.000 1.806 92 P CA 0.363 63.359 63.100 -0.173 0.000 0.976 92 P CB -0.170 31.433 31.700 -0.162 0.000 1.952 93 V N -1.388 118.368 119.914 -0.263 0.000 3.641 93 V HA 0.059 4.180 4.120 0.001 0.000 0.286 93 V C 1.536 177.404 176.094 -0.377 0.000 1.027 93 V CA -0.221 61.857 62.300 -0.370 0.000 1.032 93 V CB -0.954 30.642 31.823 -0.378 0.000 1.238 93 V HN 0.109 nan 8.190 nan 0.000 0.439 94 Y N 1.607 121.654 120.300 -0.421 0.000 1.987 94 Y HA -0.342 4.208 4.550 0.001 0.000 0.222 94 Y C 2.717 178.142 175.900 -0.793 0.000 1.222 94 Y CA 3.063 60.746 58.100 -0.695 0.000 1.007 94 Y CB -1.802 35.920 38.460 -1.230 0.000 0.811 94 Y HN 0.786 nan 8.280 nan 0.000 0.530 95 G N -0.915 107.525 108.800 -0.600 0.000 2.442 95 G HA2 -0.288 3.672 3.960 0.001 0.000 0.219 95 G HA3 -0.288 3.672 3.960 0.001 0.000 0.219 95 G C 1.744 176.533 174.900 -0.185 0.000 1.141 95 G CA 1.184 46.007 45.100 -0.462 0.000 0.763 95 G HN 0.211 nan 8.290 nan 0.000 0.554 96 K N 0.101 120.383 120.400 -0.197 0.000 2.057 96 K HA -0.085 4.236 4.320 0.001 0.000 0.207 96 K C 2.624 179.250 176.600 0.045 0.000 1.049 96 K CA 1.208 57.441 56.287 -0.090 0.000 0.931 96 K CB -0.214 32.208 32.500 -0.130 0.000 0.714 96 K HN 0.249 nan 8.250 nan 0.000 0.440 97 Q N -0.947 118.897 119.800 0.072 0.000 2.123 97 Q HA -0.137 4.204 4.340 0.001 0.000 0.199 97 Q C 2.068 178.366 176.000 0.497 0.000 0.966 97 Q CA 0.989 56.959 55.803 0.278 0.000 0.845 97 Q CB -0.392 28.498 28.738 0.253 0.000 0.907 97 Q HN 0.359 nan 8.270 nan 0.000 0.439 98 W N 1.249 122.650 121.300 0.168 0.000 2.358 98 W HA -0.079 4.582 4.660 0.001 0.000 0.303 98 W C 2.046 178.658 176.519 0.156 0.000 1.208 98 W CA 0.720 58.171 57.345 0.177 0.000 1.274 98 W CB -0.251 29.323 29.460 0.189 0.000 1.138 98 W HN 0.119 nan 8.180 nan 0.000 0.515 99 R N -1.199 119.513 120.500 0.352 0.000 2.254 99 R HA 0.323 4.663 4.340 0.001 0.000 0.193 99 R C 0.574 176.966 176.300 0.153 0.000 0.929 99 R CA 0.943 57.168 56.100 0.207 0.000 1.038 99 R CB -0.140 30.219 30.300 0.099 0.000 1.009 99 R HN 0.014 nan 8.270 nan 0.000 0.512 100 A N -0.101 122.836 122.820 0.195 0.000 3.214 100 A HA 0.099 4.419 4.320 0.001 0.000 0.203 100 A C -1.018 176.763 177.584 0.329 0.000 0.960 100 A CA -0.658 51.504 52.037 0.209 0.000 1.113 100 A CB -0.251 18.771 19.000 0.037 0.000 1.280 100 A HN 0.295 nan 8.150 nan 0.000 0.573 101 W N 3.226 124.603 121.300 0.127 0.000 2.397 101 W HA 0.297 4.957 4.660 0.001 0.000 0.327 101 W C -2.998 173.554 176.519 0.055 0.000 1.421 101 W CA -1.270 56.128 57.345 0.087 0.000 1.288 101 W CB 0.690 30.187 29.460 0.063 0.000 1.312 101 W HN 0.271 nan 8.180 nan 0.000 0.559 102 P HA 0.134 nan 4.420 nan 0.000 0.292 102 P C -0.188 177.089 177.300 -0.037 0.000 1.287 102 P CA 0.065 63.093 63.100 -0.121 0.000 0.800 102 P CB 1.419 33.031 31.700 -0.147 0.000 0.945 103 T N 0.398 114.931 114.554 -0.036 0.000 2.912 103 T HA 0.449 4.799 4.350 0.001 0.000 0.280 103 T C -1.735 172.949 174.700 -0.026 0.000 0.989 103 T CA -1.982 60.148 62.100 0.049 0.000 0.995 103 T CB 0.281 69.184 68.868 0.059 0.000 1.077 103 T HN 0.074 nan 8.240 nan 0.000 0.531 104 P HA -0.066 nan 4.420 nan 0.000 0.214 104 P C 0.970 178.258 177.300 -0.019 0.000 1.163 104 P CA 1.148 64.242 63.100 -0.009 0.000 0.883 104 P CB -0.217 31.489 31.700 0.010 0.000 0.788 105 D N -1.353 119.040 120.400 -0.011 0.000 2.379 105 D HA 0.042 4.683 4.640 0.001 0.000 0.243 105 D C 1.324 177.607 176.300 -0.028 0.000 1.088 105 D CA 0.830 54.822 54.000 -0.014 0.000 0.925 105 D CB -1.135 39.663 40.800 -0.004 0.000 0.888 105 D HN 0.347 nan 8.370 nan 0.000 0.529 106 G N -0.284 108.480 108.800 -0.059 0.000 2.195 106 G HA2 -0.316 3.644 3.960 0.001 0.000 0.246 106 G HA3 -0.316 3.644 3.960 0.001 0.000 0.246 106 G C 0.458 175.268 174.900 -0.150 0.000 0.984 106 G CA -0.044 45.005 45.100 -0.085 0.000 0.633 106 G HN 0.501 nan 8.290 nan 0.000 0.525 107 R N -0.384 120.034 120.500 -0.137 0.000 2.580 107 R HA 0.647 4.988 4.340 0.001 0.000 0.267 107 R C -0.362 175.744 176.300 -0.323 0.000 1.125 107 R CA -0.347 55.684 56.100 -0.114 0.000 1.188 107 R CB 0.336 30.627 30.300 -0.016 0.000 1.155 107 R HN 0.479 nan 8.270 nan 0.000 0.586 108 H N -0.348 118.763 119.070 0.069 0.000 2.589 108 H HA 0.381 4.938 4.556 0.001 0.000 0.351 108 H C -0.775 174.611 175.328 0.098 0.000 1.074 108 H CA -0.448 55.657 56.048 0.095 0.000 1.203 108 H CB 1.376 31.173 29.762 0.059 0.000 1.558 108 H HN 0.274 nan 8.280 nan 0.000 0.522 109 I N 2.057 122.769 120.570 0.236 0.000 2.354 109 I HA 0.119 4.289 4.170 0.001 0.000 0.292 109 I C -0.320 175.890 176.117 0.155 0.000 0.989 109 I CA -0.574 60.810 61.300 0.140 0.000 1.188 109 I CB 1.310 39.333 38.000 0.038 0.000 1.342 109 I HN 0.575 nan 8.210 nan 0.000 0.457 110 D N 6.030 126.497 120.400 0.110 0.000 2.456 110 D HA 0.137 4.777 4.640 0.001 0.000 0.219 110 D C 0.724 177.084 176.300 0.100 0.000 1.126 110 D CA -0.033 54.040 54.000 0.122 0.000 0.890 110 D CB 1.050 41.908 40.800 0.097 0.000 1.025 110 D HN 0.499 nan 8.370 nan 0.000 0.511 111 Q N 2.713 122.571 119.800 0.097 0.000 2.224 111 Q HA -0.075 4.266 4.340 0.001 0.000 0.203 111 Q C 1.603 177.616 176.000 0.022 0.000 0.970 111 Q CA 0.636 56.442 55.803 0.004 0.000 0.865 111 Q CB 0.518 29.222 28.738 -0.056 0.000 0.922 111 Q HN 0.603 nan 8.270 nan 0.000 0.445 112 I N 0.268 120.915 120.570 0.129 0.000 2.286 112 I HA -0.183 3.987 4.170 0.001 0.000 0.245 112 I C 2.093 178.289 176.117 0.132 0.000 1.104 112 I CA 1.400 62.790 61.300 0.149 0.000 1.397 112 I CB -1.278 36.922 38.000 0.333 0.000 1.072 112 I HN 0.152 nan 8.210 nan 0.000 0.417 113 T N 0.705 115.387 114.554 0.213 0.000 2.746 113 T HA -0.133 4.217 4.350 0.001 0.000 0.267 113 T C 1.923 176.660 174.700 0.061 0.000 1.039 113 T CA 1.936 64.135 62.100 0.165 0.000 1.142 113 T CB -0.254 68.731 68.868 0.195 0.000 0.866 113 T HN 0.331 nan 8.240 nan 0.000 0.444 114 T N 1.774 116.350 114.554 0.036 0.000 2.684 114 T HA -0.091 4.259 4.350 0.001 0.000 0.267 114 T C 2.130 176.811 174.700 -0.033 0.000 1.036 114 T CA 0.991 63.086 62.100 -0.008 0.000 1.148 114 T CB -0.553 68.295 68.868 -0.034 0.000 0.863 114 T HN 0.135 nan 8.240 nan 0.000 0.436 115 V N 1.256 121.143 119.914 -0.045 0.000 2.343 115 V HA -0.116 4.005 4.120 0.001 0.000 0.247 115 V C 2.490 178.518 176.094 -0.111 0.000 1.051 115 V CA 1.402 63.656 62.300 -0.077 0.000 1.036 115 V CB -0.628 31.148 31.823 -0.078 0.000 0.654 115 V HN 0.420 nan 8.190 nan 0.000 0.451 116 L N 0.135 121.299 121.223 -0.098 0.000 2.013 116 L HA -0.237 4.103 4.340 0.001 0.000 0.212 116 L C 2.516 179.345 176.870 -0.068 0.000 1.073 116 L CA 1.777 56.558 54.840 -0.100 0.000 0.753 116 L CB -0.725 41.290 42.059 -0.074 0.000 0.890 116 L HN 0.400 nan 8.230 nan 0.000 0.432 117 N N -0.274 118.402 118.700 -0.040 0.000 2.104 117 N HA -0.218 4.523 4.740 0.001 0.000 0.190 117 N C 1.851 177.338 175.510 -0.039 0.000 1.024 117 N CA 1.339 54.371 53.050 -0.030 0.000 0.853 117 N CB -0.276 38.203 38.487 -0.014 0.000 1.008 117 N HN 0.462 nan 8.380 nan 0.000 0.424 118 Q N 0.275 120.048 119.800 -0.046 0.000 2.084 118 Q HA -0.006 4.335 4.340 0.001 0.000 0.202 118 Q C 2.203 178.170 176.000 -0.054 0.000 0.978 118 Q CA 0.860 56.636 55.803 -0.046 0.000 0.844 118 Q CB -0.130 28.583 28.738 -0.042 0.000 0.898 118 Q HN 0.349 nan 8.270 nan 0.000 0.426 119 L N 0.381 121.558 121.223 -0.078 0.000 2.141 119 L HA -0.165 4.176 4.340 0.001 0.000 0.209 119 L C 2.082 178.909 176.870 -0.070 0.000 1.094 119 L CA 1.122 55.908 54.840 -0.089 0.000 0.763 119 L CB -0.121 41.851 42.059 -0.145 0.000 0.908 119 L HN 0.119 nan 8.230 nan 0.000 0.437 120 K N -0.691 119.672 120.400 -0.062 0.000 2.305 120 K HA 0.022 4.343 4.320 0.001 0.000 0.199 120 K C 1.247 177.825 176.600 -0.038 0.000 1.047 120 K CA 0.579 56.837 56.287 -0.048 0.000 0.976 120 K CB 0.207 32.682 32.500 -0.042 0.000 0.765 120 K HN 0.320 nan 8.250 nan 0.000 0.474 121 N N -0.220 118.458 118.700 -0.037 0.000 2.297 121 N HA -0.037 4.704 4.740 0.001 0.000 0.208 121 N C -0.488 175.004 175.510 -0.030 0.000 1.176 121 N CA 0.423 53.455 53.050 -0.029 0.000 0.882 121 N CB 1.086 39.558 38.487 -0.025 0.000 1.134 121 N HN -0.016 nan 8.380 nan 0.000 0.489 122 D N 0.576 120.955 120.400 -0.035 0.000 3.060 122 D HA 0.172 4.813 4.640 0.001 0.000 0.326 122 D C -1.906 174.369 176.300 -0.041 0.000 1.253 122 D CA -1.334 52.646 54.000 -0.034 0.000 0.737 122 D CB 0.852 41.636 40.800 -0.028 0.000 1.260 122 D HN -0.033 nan 8.370 nan 0.000 0.542 123 P HA -0.075 nan 4.420 nan 0.000 0.222 123 P C 0.546 177.797 177.300 -0.083 0.000 1.147 123 P CA 0.735 63.797 63.100 -0.064 0.000 0.790 123 P CB 0.541 32.201 31.700 -0.068 0.000 0.780 124 D N -0.324 120.031 120.400 -0.075 0.000 2.363 124 D HA -0.019 4.621 4.640 0.001 0.000 0.220 124 D C 0.894 177.163 176.300 -0.051 0.000 0.994 124 D CA 0.465 54.413 54.000 -0.085 0.000 0.890 124 D CB -0.219 40.544 40.800 -0.062 0.000 0.906 124 D HN 0.127 nan 8.370 nan 0.000 0.530 125 S N 0.370 116.051 115.700 -0.031 0.000 2.558 125 S HA -0.008 4.463 4.470 0.001 0.000 0.293 125 S C 1.069 175.681 174.600 0.021 0.000 1.292 125 S CA -0.109 58.086 58.200 -0.007 0.000 1.063 125 S CB 0.579 63.774 63.200 -0.009 0.000 0.831 125 S HN 0.097 nan 8.310 nan 0.000 0.499 126 R N 2.723 123.242 120.500 0.033 0.000 2.426 126 R HA 0.214 4.555 4.340 0.001 0.000 0.263 126 R C 0.594 176.923 176.300 0.049 0.000 0.961 126 R CA 0.081 56.219 56.100 0.064 0.000 1.086 126 R CB 0.203 30.541 30.300 0.063 0.000 1.186 126 R HN 0.552 nan 8.270 nan 0.000 0.537 127 R N 0.539 121.054 120.500 0.025 0.000 2.659 127 R HA 0.288 4.628 4.340 0.001 0.000 0.418 127 R C -0.329 175.955 176.300 -0.026 0.000 1.076 127 R CA -0.142 55.957 56.100 -0.003 0.000 1.093 127 R CB 0.661 30.951 30.300 -0.016 0.000 1.400 127 R HN 0.056 nan 8.270 nan 0.000 0.583 128 I N 2.187 122.763 120.570 0.009 0.000 2.241 128 I HA 0.272 4.443 4.170 0.001 0.000 0.294 128 I C -0.285 175.827 176.117 -0.008 0.000 1.145 128 I CA 0.052 61.369 61.300 0.027 0.000 1.261 128 I CB 0.145 38.212 38.000 0.112 0.000 1.475 128 I HN 0.029 nan 8.210 nan 0.000 0.533 129 I N 5.294 125.763 120.570 -0.168 0.000 2.647 129 I HA 0.461 4.632 4.170 0.001 0.000 0.295 129 I C -0.647 175.135 176.117 -0.559 0.000 1.078 129 I CA -0.901 60.143 61.300 -0.427 0.000 1.048 129 I CB 2.794 40.498 38.000 -0.493 0.000 1.239 129 I HN 0.024 nan 8.210 nan 0.000 0.421 130 V N 3.898 123.256 119.914 -0.927 0.000 2.487 130 V HA 0.483 4.603 4.120 0.001 0.000 0.298 130 V C -0.326 175.269 176.094 -0.831 0.000 1.028 130 V CA -0.508 61.230 62.300 -0.937 0.000 0.860 130 V CB 1.777 32.781 31.823 -1.366 0.000 0.991 130 V HN 0.737 nan 8.190 nan 0.000 0.427 131 S N 2.796 118.268 115.700 -0.380 0.000 2.500 131 S HA 0.717 5.187 4.470 0.001 0.000 0.301 131 S C 0.684 175.545 174.600 0.436 0.000 1.092 131 S CA 0.205 58.429 58.200 0.040 0.000 1.030 131 S CB 1.878 65.173 63.200 0.158 0.000 1.031 131 S HN 0.987 nan 8.310 nan 0.000 0.483 132 A N 4.324 127.490 122.820 0.577 0.000 2.267 132 A HA 0.225 4.546 4.320 0.001 0.000 0.213 132 A C 0.634 178.462 177.584 0.406 0.000 1.192 132 A CA -0.368 51.987 52.037 0.529 0.000 0.851 132 A CB -0.038 19.250 19.000 0.481 0.000 0.881 132 A HN 0.863 nan 8.150 nan 0.000 0.494 133 W N 2.402 123.918 121.300 0.360 0.000 1.664 133 W HA 0.209 4.870 4.660 0.001 0.000 0.428 133 W C -0.490 176.174 176.519 0.241 0.000 0.726 133 W CA -0.606 56.886 57.345 0.245 0.000 1.774 133 W CB -0.041 29.572 29.460 0.255 0.000 1.801 133 W HN 0.216 nan 8.180 nan 0.000 0.243 134 N N 2.917 121.490 118.700 -0.211 0.000 2.521 134 N HA 0.017 4.758 4.740 0.001 0.000 0.236 134 N C 0.899 176.120 175.510 -0.482 0.000 1.067 134 N CA 0.085 52.799 53.050 -0.560 0.000 0.939 134 N CB 1.122 38.919 38.487 -1.150 0.000 1.201 134 N HN 0.098 nan 8.380 nan 0.000 0.511 135 V N 3.162 122.925 119.914 -0.252 0.000 2.380 135 V HA -0.195 3.926 4.120 0.001 0.000 0.251 135 V C 2.196 178.166 176.094 -0.207 0.000 1.063 135 V CA 2.312 64.491 62.300 -0.202 0.000 1.055 135 V CB -0.799 31.048 31.823 0.040 0.000 0.657 135 V HN 0.743 nan 8.190 nan 0.000 0.455 136 G N -1.172 107.507 108.800 -0.203 0.000 2.598 136 G HA2 -0.108 3.853 3.960 0.001 0.000 0.215 136 G HA3 -0.108 3.853 3.960 0.001 0.000 0.215 136 G C 1.232 176.004 174.900 -0.214 0.000 1.131 136 G CA 0.403 45.398 45.100 -0.176 0.000 0.785 136 G HN 0.590 nan 8.290 nan 0.000 0.539 137 E N -0.549 119.474 120.200 -0.295 0.000 2.601 137 E HA 0.224 4.574 4.350 0.001 0.000 0.219 137 E C 2.004 178.437 176.600 -0.277 0.000 0.964 137 E CA -0.356 55.879 56.400 -0.275 0.000 1.050 137 E CB 0.368 29.874 29.700 -0.324 0.000 1.068 137 E HN 0.314 nan 8.360 nan 0.000 0.496 138 L N 2.047 123.075 121.223 -0.326 0.000 2.043 138 L HA -0.237 4.104 4.340 0.001 0.000 0.212 138 L C 2.099 178.843 176.870 -0.211 0.000 1.075 138 L CA 1.778 56.408 54.840 -0.349 0.000 0.752 138 L CB -0.451 41.365 42.059 -0.404 0.000 0.891 138 L HN 0.185 nan 8.230 nan 0.000 0.432 139 D N -0.527 119.781 120.400 -0.154 0.000 2.371 139 D HA -0.170 4.471 4.640 0.001 0.000 0.221 139 D C 1.540 177.793 176.300 -0.077 0.000 0.986 139 D CA 0.931 54.875 54.000 -0.092 0.000 0.899 139 D CB -0.167 40.593 40.800 -0.066 0.000 0.902 139 D HN 0.284 nan 8.370 nan 0.000 0.530 140 K N -0.857 119.481 120.400 -0.103 0.000 2.367 140 K HA 0.236 4.557 4.320 0.001 0.000 0.194 140 K C 0.603 177.156 176.600 -0.078 0.000 1.027 140 K CA -0.100 56.139 56.287 -0.081 0.000 1.075 140 K CB 0.374 32.819 32.500 -0.093 0.000 0.845 140 K HN 0.148 nan 8.250 nan 0.000 0.529 141 M N 0.394 119.931 119.600 -0.106 0.000 2.235 141 M HA 0.175 4.656 4.480 0.001 0.000 0.351 141 M C 1.250 177.537 176.300 -0.021 0.000 1.178 141 M CA -0.295 54.945 55.300 -0.099 0.000 1.143 141 M CB 1.429 33.923 32.600 -0.177 0.000 1.530 141 M HN 0.078 nan 8.290 nan 0.000 0.461 142 A N 4.382 127.224 122.820 0.038 0.000 1.883 142 A HA 0.024 4.345 4.320 0.001 0.000 0.217 142 A C 0.747 178.418 177.584 0.146 0.000 1.186 142 A CA 1.408 53.535 52.037 0.150 0.000 0.624 142 A CB -0.123 19.047 19.000 0.283 0.000 0.822 142 A HN 0.728 nan 8.150 nan 0.000 0.444 143 L N -2.323 118.949 121.223 0.082 0.000 2.409 143 L HA 0.610 4.951 4.340 0.001 0.000 0.262 143 L C 0.079 176.933 176.870 -0.026 0.000 0.992 143 L CA -0.953 53.915 54.840 0.047 0.000 0.817 143 L CB 2.040 44.106 42.059 0.011 0.000 1.350 143 L HN 0.207 nan 8.230 nan 0.000 0.411 144 A N 2.755 125.573 122.820 -0.004 0.000 2.498 144 A HA 0.482 4.803 4.320 0.001 0.000 0.239 144 A C -2.326 175.280 177.584 0.036 0.000 1.068 144 A CA -0.830 51.183 52.037 -0.039 0.000 0.766 144 A CB -0.619 18.437 19.000 0.093 0.000 1.003 144 A HN 0.373 nan 8.150 nan 0.000 0.497 145 P HA 0.145 nan 4.420 nan 0.000 0.267 145 P C 0.318 177.799 177.300 0.303 0.000 1.205 145 P CA -0.261 62.792 63.100 -0.079 0.000 0.765 145 P CB 0.500 32.168 31.700 -0.053 0.000 0.828 146 C N 1.788 121.304 119.300 0.360 0.000 2.518 146 C HA -0.040 4.421 4.460 0.001 0.000 0.279 146 C C 1.217 176.482 174.990 0.457 0.000 1.279 146 C CA 0.589 59.853 59.018 0.409 0.000 1.703 146 C CB -1.802 26.202 27.740 0.440 0.000 2.072 146 C HN 0.683 nan 8.230 nan 0.000 0.487 147 H N -0.486 118.929 119.070 0.575 0.000 2.846 147 H HA 0.600 5.157 4.556 0.001 0.000 0.278 147 H C 0.410 176.126 175.328 0.647 0.000 1.117 147 H CA 0.190 56.537 56.048 0.499 0.000 1.406 147 H CB 0.524 30.560 29.762 0.457 0.000 1.445 147 H HN 0.220 nan 8.280 nan 0.000 0.469 148 A N 3.793 126.968 122.820 0.592 0.000 2.085 148 A HA 0.239 4.559 4.320 0.001 0.000 0.208 148 A C -0.109 177.897 177.584 0.703 0.000 1.191 148 A CA 0.145 52.557 52.037 0.625 0.000 0.799 148 A CB 0.221 19.521 19.000 0.500 0.000 0.877 148 A HN 0.626 nan 8.150 nan 0.000 0.473 149 F N 0.114 120.334 119.950 0.450 0.000 2.639 149 F HA 0.503 5.030 4.527 0.001 0.000 0.326 149 F C -1.859 174.124 175.800 0.304 0.000 1.150 149 F CA -1.632 56.534 58.000 0.275 0.000 1.057 149 F CB 1.237 40.324 39.000 0.146 0.000 1.300 149 F HN 0.197 nan 8.300 nan 0.000 0.486 150 F N 3.366 123.227 119.950 -0.149 0.000 2.601 150 F HA 0.714 5.242 4.527 0.001 0.000 0.309 150 F C -1.553 174.032 175.800 -0.360 0.000 1.089 150 F CA -0.897 56.999 58.000 -0.173 0.000 0.940 150 F CB 1.803 40.722 39.000 -0.134 0.000 1.273 150 F HN 0.587 nan 8.300 nan 0.000 0.450 151 Q N 2.316 122.026 119.800 -0.150 0.000 2.356 151 Q HA 0.579 4.920 4.340 0.001 0.000 0.270 151 Q C -2.048 173.833 176.000 -0.199 0.000 1.058 151 Q CA -0.689 55.008 55.803 -0.177 0.000 0.802 151 Q CB 2.044 30.774 28.738 -0.014 0.000 1.303 151 Q HN 0.714 nan 8.270 nan 0.000 0.444 152 F N 2.049 122.066 119.950 0.111 0.000 2.403 152 F HA 0.530 5.058 4.527 0.001 0.000 0.326 152 F C -0.570 175.346 175.800 0.192 0.000 1.081 152 F CA -0.440 57.653 58.000 0.155 0.000 1.041 152 F CB 1.094 40.155 39.000 0.102 0.000 1.234 152 F HN 0.507 nan 8.300 nan 0.000 0.503 153 Y N 0.552 121.003 120.300 0.251 0.000 2.482 153 Y HA 0.651 5.202 4.550 0.001 0.000 0.334 153 Y C -1.948 174.024 175.900 0.119 0.000 1.091 153 Y CA -1.072 57.110 58.100 0.137 0.000 1.027 153 Y CB 1.506 40.022 38.460 0.094 0.000 1.306 153 Y HN 0.343 nan 8.280 nan 0.000 0.446 154 V N 4.836 124.553 119.914 -0.328 0.000 2.540 154 V HA 0.951 5.072 4.120 0.001 0.000 0.302 154 V C -0.708 175.104 176.094 -0.471 0.000 1.035 154 V CA -0.276 61.868 62.300 -0.260 0.000 0.873 154 V CB 1.255 32.992 31.823 -0.144 0.000 0.992 154 V HN 0.950 nan 8.190 nan 0.000 0.428 155 A N 2.820 125.501 122.820 -0.231 0.000 2.465 155 A HA 0.703 5.024 4.320 0.001 0.000 0.292 155 A C -0.337 177.233 177.584 -0.023 0.000 1.041 155 A CA -0.441 51.517 52.037 -0.132 0.000 0.718 155 A CB 1.020 20.019 19.000 -0.002 0.000 1.266 155 A HN 0.851 nan 8.150 nan 0.000 0.403 156 D N 1.544 121.929 120.400 -0.024 0.000 2.800 156 D HA -0.187 4.454 4.640 0.001 0.000 0.232 156 D C 1.104 177.404 176.300 0.000 0.000 1.137 156 D CA 2.722 56.721 54.000 -0.001 0.000 0.718 156 D CB -1.320 39.493 40.800 0.022 0.000 1.084 156 D HN 2.237 nan 8.370 nan 0.000 0.432 157 G N -0.509 108.282 108.800 -0.014 0.000 2.162 157 G HA2 -0.366 3.595 3.960 0.001 0.000 0.260 157 G HA3 -0.366 3.595 3.960 0.001 0.000 0.260 157 G C 0.208 175.109 174.900 0.001 0.000 0.976 157 G CA 0.918 46.012 45.100 -0.010 0.000 0.655 157 G HN 0.493 nan 8.290 nan 0.000 0.533 158 K N -0.623 119.786 120.400 0.014 0.000 2.259 158 K HA 0.690 5.011 4.320 0.001 0.000 0.252 158 K C -0.718 175.917 176.600 0.058 0.000 0.936 158 K CA -1.104 55.205 56.287 0.037 0.000 0.810 158 K CB 2.345 34.881 32.500 0.061 0.000 1.143 158 K HN 0.084 nan 8.250 nan 0.000 0.427 159 L N 1.769 123.034 121.223 0.069 0.000 2.264 159 L HA 0.328 4.668 4.340 0.001 0.000 0.289 159 L C -0.799 176.191 176.870 0.200 0.000 1.044 159 L CA 0.377 55.291 54.840 0.123 0.000 0.807 159 L CB 1.284 43.391 42.059 0.080 0.000 1.192 159 L HN 0.529 nan 8.230 nan 0.000 0.425 160 S N 3.371 119.246 115.700 0.292 0.000 2.664 160 S HA 0.730 5.201 4.470 0.001 0.000 0.304 160 S C -1.207 173.606 174.600 0.354 0.000 1.099 160 S CA -0.582 57.801 58.200 0.305 0.000 1.003 160 S CB 1.653 65.019 63.200 0.276 0.000 1.092 160 S HN 0.825 nan 8.310 nan 0.000 0.525 161 C N 1.668 121.136 119.300 0.279 0.000 2.880 161 C HA 0.668 5.128 4.460 0.001 0.000 0.320 161 C C -1.365 173.705 174.990 0.134 0.000 1.176 161 C CA -0.361 58.753 59.018 0.159 0.000 1.390 161 C CB 1.159 28.994 27.740 0.157 0.000 1.846 161 C HN 0.970 nan 8.230 nan 0.000 0.478 162 Q N 3.488 123.300 119.800 0.020 0.000 2.340 162 Q HA 0.719 5.060 4.340 0.001 0.000 0.268 162 Q C -1.691 174.317 176.000 0.013 0.000 1.031 162 Q CA -0.637 55.136 55.803 -0.050 0.000 0.804 162 Q CB 1.794 30.490 28.738 -0.070 0.000 1.286 162 Q HN 0.779 nan 8.270 nan 0.000 0.448 163 L N 4.399 125.577 121.223 -0.075 0.000 2.307 163 L HA 0.433 4.773 4.340 0.001 0.000 0.284 163 L C -1.857 174.930 176.870 -0.138 0.000 1.023 163 L CA -0.457 54.349 54.840 -0.057 0.000 0.810 163 L CB 1.255 43.206 42.059 -0.178 0.000 1.231 163 L HN 0.701 nan 8.230 nan 0.000 0.423 164 Y N 4.198 124.468 120.300 -0.050 0.000 2.404 164 Y HA 0.424 4.974 4.550 0.001 0.000 0.344 164 Y C -0.251 175.606 175.900 -0.073 0.000 0.970 164 Y CA -0.032 57.981 58.100 -0.146 0.000 1.180 164 Y CB 0.826 39.230 38.460 -0.093 0.000 1.138 164 Y HN 0.726 nan 8.280 nan 0.000 0.510 165 Q N 6.548 125.960 119.800 -0.646 0.000 2.394 165 Q HA 0.252 4.592 4.340 0.001 0.000 0.259 165 Q C 0.795 176.550 176.000 -0.409 0.000 1.021 165 Q CA -0.698 54.948 55.803 -0.262 0.000 0.805 165 Q CB 0.782 29.497 28.738 -0.038 0.000 1.226 165 Q HN 0.949 nan 8.270 nan 0.000 0.476 166 R N 1.344 121.791 120.500 -0.087 0.000 2.148 166 R HA 0.064 4.405 4.340 0.001 0.000 0.227 166 R C 0.250 176.617 176.300 0.111 0.000 1.103 166 R CA 0.840 56.960 56.100 0.033 0.000 0.983 166 R CB 0.260 30.650 30.300 0.149 0.000 0.874 166 R HN 0.290 nan 8.270 nan 0.000 0.451 167 S N -0.808 114.998 115.700 0.176 0.000 2.572 167 S HA 0.424 4.894 4.470 0.001 0.000 0.274 167 S C -1.807 172.960 174.600 0.278 0.000 1.150 167 S CA -0.819 57.553 58.200 0.287 0.000 0.944 167 S CB 1.886 65.285 63.200 0.331 0.000 1.071 167 S HN 0.350 nan 8.310 nan 0.000 0.479 168 C N 4.841 124.234 119.300 0.156 0.000 2.442 168 C HA 0.544 5.005 4.460 0.001 0.000 0.335 168 C C -0.806 173.922 174.990 -0.437 0.000 1.134 168 C CA -0.664 58.383 59.018 0.048 0.000 1.344 168 C CB 0.371 28.270 27.740 0.266 0.000 1.956 168 C HN 0.946 nan 8.230 nan 0.000 0.438 169 D N 4.401 124.731 120.400 -0.116 0.000 2.359 169 D HA 0.108 4.748 4.640 0.001 0.000 0.250 169 D C 1.137 177.483 176.300 0.075 0.000 1.264 169 D CA 0.222 54.242 54.000 0.033 0.000 0.911 169 D CB 1.277 42.315 40.800 0.396 0.000 1.056 169 D HN 0.477 nan 8.370 nan 0.000 0.499 170 V N 4.654 124.575 119.914 0.011 0.000 2.407 170 V HA -0.210 3.911 4.120 0.001 0.000 0.248 170 V C 1.939 178.144 176.094 0.186 0.000 1.055 170 V CA 1.301 63.627 62.300 0.044 0.000 1.049 170 V CB -0.675 31.111 31.823 -0.063 0.000 0.662 170 V HN 0.547 nan 8.190 nan 0.000 0.455 171 F N -0.536 119.505 119.950 0.150 0.000 2.149 171 F HA -0.009 4.519 4.527 0.001 0.000 0.294 171 F C 1.978 177.815 175.800 0.062 0.000 1.095 171 F CA 1.639 59.715 58.000 0.127 0.000 1.276 171 F CB 0.094 39.120 39.000 0.045 0.000 1.023 171 F HN -0.033 nan 8.300 nan 0.000 0.480 172 L N -1.223 120.113 121.223 0.189 0.000 2.200 172 L HA 0.142 4.483 4.340 0.001 0.000 0.200 172 L C 2.562 179.357 176.870 -0.125 0.000 1.072 172 L CA 1.061 55.904 54.840 0.006 0.000 0.787 172 L CB -1.090 41.034 42.059 0.109 0.000 0.957 172 L HN 0.258 nan 8.230 nan 0.000 0.459 173 G N -0.227 108.575 108.800 0.003 0.000 2.408 173 G HA2 -0.194 3.767 3.960 0.001 0.000 0.213 173 G HA3 -0.194 3.767 3.960 0.001 0.000 0.213 173 G C 1.467 176.397 174.900 0.050 0.000 1.177 173 G CA 0.208 45.311 45.100 0.005 0.000 0.802 173 G HN 0.121 nan 8.290 nan 0.000 0.533 174 L N 1.869 123.118 121.223 0.044 0.000 2.043 174 L HA 0.017 4.358 4.340 0.001 0.000 0.212 174 L C 0.007 176.820 176.870 -0.095 0.000 1.075 174 L CA 1.983 56.811 54.840 -0.020 0.000 0.752 174 L CB -0.982 41.046 42.059 -0.052 0.000 0.891 174 L HN 0.106 nan 8.230 nan 0.000 0.432 175 P HA -0.171 nan 4.420 nan 0.000 0.216 175 P C 1.574 178.864 177.300 -0.017 0.000 1.150 175 P CA 1.506 64.464 63.100 -0.238 0.000 0.837 175 P CB -0.153 31.396 31.700 -0.252 0.000 0.786 176 F N -0.048 119.806 119.950 -0.160 0.000 2.113 176 F HA -0.127 4.401 4.527 0.001 0.000 0.297 176 F C 2.006 177.752 175.800 -0.090 0.000 1.103 176 F CA 1.311 59.249 58.000 -0.103 0.000 1.248 176 F CB -1.743 37.237 39.000 -0.034 0.000 0.999 176 F HN -0.035 nan 8.300 nan 0.000 0.475 177 N N 0.210 119.007 118.700 0.161 0.000 2.142 177 N HA -0.142 4.599 4.740 0.001 0.000 0.186 177 N C 1.930 177.488 175.510 0.081 0.000 1.023 177 N CA 1.245 54.382 53.050 0.145 0.000 0.852 177 N CB -0.227 38.392 38.487 0.221 0.000 0.998 177 N HN 0.160 nan 8.380 nan 0.000 0.424 178 I N 1.142 121.676 120.570 -0.059 0.000 2.163 178 I HA -0.274 3.897 4.170 0.001 0.000 0.243 178 I C 2.485 178.354 176.117 -0.413 0.000 1.085 178 I CA 1.013 62.195 61.300 -0.196 0.000 1.347 178 I CB -0.381 37.383 38.000 -0.393 0.000 1.044 178 I HN 0.181 nan 8.210 nan 0.000 0.408 179 A N -0.430 122.152 122.820 -0.398 0.000 1.902 179 A HA -0.229 4.091 4.320 0.001 0.000 0.217 179 A C 2.483 179.895 177.584 -0.286 0.000 1.181 179 A CA 2.175 53.938 52.037 -0.457 0.000 0.623 179 A CB -0.814 17.972 19.000 -0.358 0.000 0.818 179 A HN 0.384 nan 8.150 nan 0.000 0.443 180 S N -1.755 113.809 115.700 -0.226 0.000 2.353 180 S HA -0.181 4.290 4.470 0.001 0.000 0.222 180 S C 1.904 176.301 174.600 -0.338 0.000 1.035 180 S CA 1.716 59.777 58.200 -0.231 0.000 1.025 180 S CB -0.489 62.617 63.200 -0.156 0.000 0.902 180 S HN 0.623 nan 8.310 nan 0.000 0.440 181 Y N 1.406 121.468 120.300 -0.396 0.000 2.314 181 Y HA 0.121 4.672 4.550 0.001 0.000 0.293 181 Y C 2.582 178.134 175.900 -0.580 0.000 1.129 181 Y CA 0.732 58.502 58.100 -0.550 0.000 1.201 181 Y CB -0.645 37.333 38.460 -0.802 0.000 0.999 181 Y HN 0.352 nan 8.280 nan 0.000 0.541 182 A N -0.208 122.302 122.820 -0.516 0.000 1.902 182 A HA -0.206 4.115 4.320 0.001 0.000 0.217 182 A C 2.151 179.795 177.584 0.100 0.000 1.181 182 A CA 1.641 53.520 52.037 -0.263 0.000 0.623 182 A CB -1.077 17.648 19.000 -0.457 0.000 0.818 182 A HN 0.406 nan 8.150 nan 0.000 0.443 183 L N -0.810 120.455 121.223 0.070 0.000 2.012 183 L HA -0.162 4.179 4.340 0.001 0.000 0.210 183 L C 2.321 179.158 176.870 -0.055 0.000 1.073 183 L CA 2.106 56.944 54.840 -0.003 0.000 0.748 183 L CB -0.605 41.322 42.059 -0.220 0.000 0.891 183 L HN 0.413 nan 8.230 nan 0.000 0.431 184 L N -1.561 119.597 121.223 -0.107 0.000 2.083 184 L HA -0.138 4.202 4.340 0.001 0.000 0.209 184 L C 2.322 179.217 176.870 0.043 0.000 1.083 184 L CA 1.573 56.372 54.840 -0.068 0.000 0.752 184 L CB -0.506 41.474 42.059 -0.131 0.000 0.899 184 L HN 0.092 nan 8.230 nan 0.000 0.433 185 V N -0.587 119.383 119.914 0.094 0.000 2.343 185 V HA -0.312 3.809 4.120 0.001 0.000 0.247 185 V C 2.548 178.678 176.094 0.059 0.000 1.051 185 V CA 1.931 64.324 62.300 0.156 0.000 1.036 185 V CB -0.974 30.947 31.823 0.165 0.000 0.654 185 V HN 0.563 nan 8.190 nan 0.000 0.451 186 H N -0.668 118.426 119.070 0.041 0.000 2.353 186 H HA -0.127 4.430 4.556 0.001 0.000 0.300 186 H C 2.385 177.711 175.328 -0.004 0.000 1.090 186 H CA 2.113 58.181 56.048 0.033 0.000 1.327 186 H CB -0.056 29.728 29.762 0.036 0.000 1.383 186 H HN 0.386 nan 8.280 nan 0.000 0.508 187 M N -0.534 119.091 119.600 0.042 0.000 2.099 187 M HA -0.175 4.306 4.480 0.001 0.000 0.262 187 M C 2.529 178.812 176.300 -0.029 0.000 1.067 187 M CA 1.263 56.500 55.300 -0.105 0.000 1.124 187 M CB -0.116 32.256 32.600 -0.381 0.000 1.353 187 M HN 0.126 nan 8.290 nan 0.000 0.410 188 M N 0.264 119.829 119.600 -0.057 0.000 2.080 188 M HA -0.166 4.315 4.480 0.001 0.000 0.260 188 M C 2.533 178.783 176.300 -0.084 0.000 1.068 188 M CA 2.059 57.291 55.300 -0.113 0.000 1.109 188 M CB -1.347 31.117 32.600 -0.227 0.000 1.342 188 M HN 0.393 nan 8.290 nan 0.000 0.405 189 A N -0.546 122.245 122.820 -0.048 0.000 1.902 189 A HA -0.239 4.082 4.320 0.001 0.000 0.217 189 A C 2.123 179.702 177.584 -0.007 0.000 1.181 189 A CA 1.966 53.982 52.037 -0.036 0.000 0.623 189 A CB -0.877 18.096 19.000 -0.045 0.000 0.818 189 A HN 0.636 nan 8.150 nan 0.000 0.443 190 Q N -1.120 118.698 119.800 0.031 0.000 2.061 190 Q HA -0.238 4.103 4.340 0.001 0.000 0.204 190 Q C 2.119 178.144 176.000 0.041 0.000 0.984 190 Q CA 1.665 57.504 55.803 0.060 0.000 0.846 190 Q CB -0.153 28.663 28.738 0.130 0.000 0.902 190 Q HN 0.618 nan 8.270 nan 0.000 0.421 191 Q N -0.790 119.035 119.800 0.042 0.000 2.224 191 Q HA -0.095 4.246 4.340 0.001 0.000 0.203 191 Q C 1.706 177.690 176.000 -0.026 0.000 0.970 191 Q CA 0.912 56.721 55.803 0.010 0.000 0.865 191 Q CB 0.013 28.751 28.738 -0.000 0.000 0.922 191 Q HN 0.445 nan 8.270 nan 0.000 0.445 192 C N 0.727 120.004 119.300 -0.039 0.000 2.906 192 C HA 0.102 4.562 4.460 0.001 0.000 0.274 192 C C -0.001 174.968 174.990 -0.035 0.000 1.257 192 C CA -0.637 58.351 59.018 -0.050 0.000 1.695 192 C CB -0.395 27.298 27.740 -0.078 0.000 1.958 192 C HN 0.466 nan 8.230 nan 0.000 0.619 193 D N 1.146 121.533 120.400 -0.022 0.000 2.689 193 D HA -0.152 4.489 4.640 0.001 0.000 0.237 193 D C -0.289 176.002 176.300 -0.015 0.000 1.148 193 D CA 0.845 54.836 54.000 -0.014 0.000 0.656 193 D CB -1.056 39.735 40.800 -0.015 0.000 1.050 193 D HN 0.467 nan 8.370 nan 0.000 0.426 194 L N -0.136 121.077 121.223 -0.017 0.000 2.313 194 L HA 0.382 4.722 4.340 0.001 0.000 0.268 194 L C 1.137 178.001 176.870 -0.010 0.000 1.010 194 L CA -0.968 53.863 54.840 -0.015 0.000 0.814 194 L CB 1.490 43.535 42.059 -0.022 0.000 1.304 194 L HN -0.184 nan 8.230 nan 0.000 0.441 195 E N 0.596 120.793 120.200 -0.004 0.000 2.314 195 E HA 0.297 4.648 4.350 0.001 0.000 0.262 195 E C -0.796 175.793 176.600 -0.018 0.000 1.093 195 E CA -0.532 55.865 56.400 -0.005 0.000 0.908 195 E CB 2.201 31.907 29.700 0.010 0.000 1.091 195 E HN 0.351 nan 8.360 nan 0.000 0.425 196 V N -1.064 118.818 119.914 -0.053 0.000 2.649 196 V HA 0.620 4.741 4.120 0.001 0.000 0.292 196 V C 0.492 176.592 176.094 0.010 0.000 1.055 196 V CA 0.077 62.328 62.300 -0.081 0.000 1.023 196 V CB 1.054 32.698 31.823 -0.299 0.000 0.992 196 V HN 0.753 nan 8.190 nan 0.000 0.480 197 G N 2.817 111.653 108.800 0.060 0.000 3.414 197 G HA2 0.406 4.367 3.960 0.001 0.000 0.196 197 G HA3 0.406 4.367 3.960 0.001 0.000 0.196 197 G C -0.773 174.206 174.900 0.132 0.000 1.486 197 G CA -0.320 44.841 45.100 0.101 0.000 0.811 197 G HN 0.690 nan 8.290 nan 0.000 0.704 198 D N -0.234 120.261 120.400 0.159 0.000 2.198 198 D HA 0.487 5.127 4.640 0.001 0.000 0.247 198 D C -1.447 175.014 176.300 0.268 0.000 1.010 198 D CA -0.271 53.836 54.000 0.178 0.000 0.880 198 D CB 2.319 43.179 40.800 0.099 0.000 1.209 198 D HN 0.032 nan 8.370 nan 0.000 0.451 199 F N 2.164 122.214 119.950 0.165 0.000 2.411 199 F HA 0.392 4.919 4.527 0.001 0.000 0.352 199 F C -0.993 174.946 175.800 0.231 0.000 1.123 199 F CA -0.875 57.235 58.000 0.184 0.000 1.044 199 F CB 0.923 40.032 39.000 0.182 0.000 1.135 199 F HN -0.024 nan 8.300 nan 0.000 0.461 200 V N 6.971 126.600 119.914 -0.475 0.000 2.384 200 V HA 0.174 4.294 4.120 0.001 0.000 0.287 200 V C -1.065 174.626 176.094 -0.671 0.000 1.020 200 V CA -0.781 61.265 62.300 -0.423 0.000 0.850 200 V CB 1.137 32.822 31.823 -0.229 0.000 0.987 200 V HN 0.828 nan 8.190 nan 0.000 0.436 201 W N 4.482 125.404 121.300 -0.630 0.000 2.429 201 W HA 0.660 5.321 4.660 0.001 0.000 0.314 201 W C -0.187 176.185 176.519 -0.245 0.000 1.062 201 W CA -0.100 56.981 57.345 -0.440 0.000 1.211 201 W CB 1.683 31.036 29.460 -0.178 0.000 1.305 201 W HN 0.525 nan 8.180 nan 0.000 0.476 202 T N 5.004 118.979 114.554 -0.965 0.000 2.812 202 T HA 0.578 4.928 4.350 0.001 0.000 0.282 202 T C -0.087 173.659 174.700 -1.591 0.000 0.990 202 T CA -0.513 61.019 62.100 -0.947 0.000 0.960 202 T CB 1.301 69.880 68.868 -0.481 0.000 0.948 202 T HN 0.589 nan 8.240 nan 0.000 0.438 203 G N 1.075 109.031 108.800 -1.408 0.000 2.400 203 G HA2 0.616 4.576 3.960 0.001 0.000 0.333 203 G HA3 0.616 4.576 3.960 0.001 0.000 0.333 203 G C 0.529 175.007 174.900 -0.704 0.000 1.143 203 G CA -0.557 43.885 45.100 -1.097 0.000 0.914 203 G HN 0.794 nan 8.290 nan 0.000 0.480 204 G N -0.090 108.362 108.800 -0.580 0.000 2.908 204 G HA2 0.164 4.125 3.960 0.001 0.000 0.188 204 G HA3 0.164 4.125 3.960 0.001 0.000 0.188 204 G C -0.079 174.858 174.900 0.062 0.000 1.903 204 G CA 0.046 44.967 45.100 -0.297 0.000 0.883 204 G HN 0.570 nan 8.290 nan 0.000 0.515 205 D N 1.323 121.924 120.400 0.334 0.000 2.359 205 D HA 0.284 4.924 4.640 0.001 0.000 0.250 205 D C -0.532 175.966 176.300 0.330 0.000 1.264 205 D CA 0.153 54.385 54.000 0.387 0.000 0.911 205 D CB 0.062 41.059 40.800 0.328 0.000 1.056 205 D HN -0.022 nan 8.370 nan 0.000 0.499 206 T N 5.783 120.476 114.554 0.231 0.000 2.756 206 T HA 0.330 4.681 4.350 0.001 0.000 0.290 206 T C -0.214 174.514 174.700 0.047 0.000 0.985 206 T CA -0.711 61.448 62.100 0.098 0.000 0.955 206 T CB 0.722 69.679 68.868 0.148 0.000 0.930 206 T HN 0.439 nan 8.240 nan 0.000 0.451 207 H N 1.777 120.855 119.070 0.014 0.000 2.980 207 H HA 0.608 5.165 4.556 0.001 0.000 0.367 207 H C -1.743 173.530 175.328 -0.091 0.000 1.206 207 H CA -1.296 54.704 56.048 -0.079 0.000 1.126 207 H CB 1.146 30.799 29.762 -0.182 0.000 1.838 207 H HN 0.348 nan 8.280 nan 0.000 0.552 208 L N 2.323 123.558 121.223 0.019 0.000 2.313 208 L HA 0.298 4.639 4.340 0.001 0.000 0.283 208 L C -0.690 176.146 176.870 -0.056 0.000 1.013 208 L CA -0.965 53.898 54.840 0.039 0.000 0.816 208 L CB 1.141 43.221 42.059 0.035 0.000 1.236 208 L HN 0.489 nan 8.230 nan 0.000 0.419 209 Y N 0.764 121.076 120.300 0.021 0.000 2.397 209 Y HA -0.070 4.480 4.550 0.001 0.000 0.335 209 Y C 1.748 177.552 175.900 -0.161 0.000 1.213 209 Y CA 0.519 58.520 58.100 -0.165 0.000 1.391 209 Y CB 1.208 39.385 38.460 -0.472 0.000 1.293 209 Y HN 0.724 nan 8.280 nan 0.000 0.557 210 S N 0.270 115.999 115.700 0.049 0.000 2.447 210 S HA -0.181 4.290 4.470 0.001 0.000 0.233 210 S C 0.893 175.499 174.600 0.010 0.000 1.006 210 S CA 1.141 59.353 58.200 0.020 0.000 0.957 210 S CB -0.402 62.812 63.200 0.023 0.000 0.773 210 S HN 0.803 nan 8.310 nan 0.000 0.507 211 N N 0.441 119.130 118.700 -0.019 0.000 2.327 211 N HA 0.089 4.829 4.740 0.001 0.000 0.231 211 N C 0.063 175.621 175.510 0.081 0.000 1.130 211 N CA -0.272 52.777 53.050 -0.001 0.000 0.845 211 N CB -0.971 37.508 38.487 -0.013 0.000 1.073 211 N HN 0.676 nan 8.380 nan 0.000 0.496 212 H N -0.897 118.133 119.070 -0.066 0.000 2.916 212 H HA 0.296 4.853 4.556 0.001 0.000 0.262 212 H C 1.017 176.199 175.328 -0.242 0.000 1.178 212 H CA -0.477 55.428 56.048 -0.238 0.000 1.090 212 H CB 0.711 30.343 29.762 -0.217 0.000 1.657 212 H HN 0.026 nan 8.280 nan 0.000 0.601 213 M N 0.534 120.123 119.600 -0.018 0.000 2.132 213 M HA -0.117 4.364 4.480 0.001 0.000 0.263 213 M C 1.212 177.493 176.300 -0.032 0.000 1.065 213 M CA 1.266 56.529 55.300 -0.063 0.000 1.122 213 M CB -0.396 32.222 32.600 0.030 0.000 1.365 213 M HN 0.289 nan 8.290 nan 0.000 0.411 214 D N 0.237 120.656 120.400 0.031 0.000 2.144 214 D HA -0.155 4.486 4.640 0.001 0.000 0.199 214 D C 2.107 178.412 176.300 0.008 0.000 0.984 214 D CA 1.190 55.235 54.000 0.074 0.000 0.834 214 D CB -0.174 40.645 40.800 0.033 0.000 0.955 214 D HN 0.367 nan 8.370 nan 0.000 0.465 215 Q N -0.261 119.461 119.800 -0.130 0.000 2.123 215 Q HA -0.022 4.318 4.340 0.001 0.000 0.199 215 Q C 2.200 178.160 176.000 -0.067 0.000 0.966 215 Q CA 1.222 56.902 55.803 -0.205 0.000 0.845 215 Q CB -0.335 27.986 28.738 -0.695 0.000 0.907 215 Q HN 0.168 nan 8.270 nan 0.000 0.439 216 T N -0.410 114.059 114.554 -0.141 0.000 2.746 216 T HA -0.148 4.203 4.350 0.001 0.000 0.267 216 T C 1.257 175.922 174.700 -0.059 0.000 1.039 216 T CA 1.601 63.678 62.100 -0.037 0.000 1.142 216 T CB -0.338 68.443 68.868 -0.144 0.000 0.866 216 T HN 0.432 nan 8.240 nan 0.000 0.444 217 H N 0.199 119.285 119.070 0.027 0.000 2.387 217 H HA 0.038 4.595 4.556 0.001 0.000 0.299 217 H C 2.145 177.487 175.328 0.023 0.000 1.090 217 H CA 0.972 57.031 56.048 0.019 0.000 1.332 217 H CB -0.171 29.595 29.762 0.007 0.000 1.386 217 H HN 0.088 nan 8.280 nan 0.000 0.516 218 L N 0.924 122.229 121.223 0.138 0.000 1.994 218 L HA -0.212 4.128 4.340 0.001 0.000 0.208 218 L C 2.336 179.247 176.870 0.069 0.000 1.071 218 L CA 1.824 56.717 54.840 0.089 0.000 0.745 218 L CB -0.678 41.427 42.059 0.077 0.000 0.892 218 L HN 0.276 nan 8.230 nan 0.000 0.431 219 Q N -0.897 118.964 119.800 0.101 0.000 2.119 219 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 219 Q C 2.206 178.228 176.000 0.037 0.000 0.972 219 Q CA 1.520 57.372 55.803 0.082 0.000 0.847 219 Q CB -0.178 28.671 28.738 0.184 0.000 0.903 219 Q HN 0.624 nan 8.270 nan 0.000 0.433 220 L N 0.740 121.993 121.223 0.051 0.000 2.362 220 L HA -0.110 4.231 4.340 0.001 0.000 0.219 220 L C 2.343 179.227 176.870 0.023 0.000 1.134 220 L CA 1.078 55.938 54.840 0.033 0.000 0.807 220 L CB -0.296 41.788 42.059 0.042 0.000 0.927 220 L HN 0.324 nan 8.230 nan 0.000 0.447 221 S N -1.063 114.649 115.700 0.020 0.000 2.561 221 S HA 0.019 4.490 4.470 0.001 0.000 0.225 221 S C 0.961 175.541 174.600 -0.034 0.000 0.977 221 S CA -0.176 58.027 58.200 0.006 0.000 0.926 221 S CB -0.047 63.163 63.200 0.017 0.000 0.769 221 S HN 0.316 nan 8.310 nan 0.000 0.533 222 R N 1.074 121.518 120.500 -0.093 0.000 2.486 222 R HA 0.515 4.856 4.340 0.001 0.000 0.286 222 R C -0.758 175.463 176.300 -0.132 0.000 0.999 222 R CA -0.548 55.413 56.100 -0.232 0.000 0.993 222 R CB 0.767 30.730 30.300 -0.563 0.000 1.084 222 R HN 0.199 nan 8.270 nan 0.000 0.487 223 E N 2.957 123.130 120.200 -0.044 0.000 2.259 223 E HA 0.196 4.547 4.350 0.001 0.000 0.281 223 E C -2.279 174.406 176.600 0.142 0.000 1.027 223 E CA -1.919 54.521 56.400 0.068 0.000 0.838 223 E CB 0.929 30.691 29.700 0.104 0.000 1.066 223 E HN 0.203 nan 8.360 nan 0.000 0.401 224 P HA 0.096 nan 4.420 nan 0.000 0.271 224 P C -0.722 176.657 177.300 0.132 0.000 1.218 224 P CA 0.048 63.227 63.100 0.132 0.000 0.780 224 P CB 0.669 32.432 31.700 0.105 0.000 0.901 225 R N 2.532 123.109 120.500 0.129 0.000 2.607 225 R HA 0.509 4.850 4.340 0.001 0.000 0.261 225 R C -2.186 174.163 176.300 0.081 0.000 1.051 225 R CA -1.837 54.311 56.100 0.081 0.000 1.110 225 R CB -0.419 29.902 30.300 0.035 0.000 1.158 225 R HN 0.353 nan 8.270 nan 0.000 0.543 226 P HA 0.038 nan 4.420 nan 0.000 0.269 226 P C -0.356 177.001 177.300 0.096 0.000 1.209 226 P CA 0.020 63.164 63.100 0.073 0.000 0.776 226 P CB 0.422 32.156 31.700 0.057 0.000 0.876 227 L N 4.548 125.831 121.223 0.101 0.000 2.456 227 L HA 0.193 4.534 4.340 0.001 0.000 0.272 227 L C -1.479 175.466 176.870 0.126 0.000 1.189 227 L CA -1.559 53.352 54.840 0.118 0.000 0.846 227 L CB -0.044 42.078 42.059 0.105 0.000 1.111 227 L HN 0.329 nan 8.230 nan 0.000 0.475 228 P HA 0.210 nan 4.420 nan 0.000 0.277 228 P C -1.195 176.163 177.300 0.097 0.000 1.276 228 P CA -0.566 62.609 63.100 0.125 0.000 0.788 228 P CB 0.849 32.628 31.700 0.133 0.000 1.114 229 K N -0.025 120.394 120.400 0.031 0.000 2.270 229 K HA 0.504 4.825 4.320 0.001 0.000 0.255 229 K C -0.670 175.846 176.600 -0.140 0.000 0.936 229 K CA -0.879 55.404 56.287 -0.007 0.000 0.809 229 K CB 0.678 33.177 32.500 -0.000 0.000 1.131 229 K HN 0.317 nan 8.250 nan 0.000 0.427 230 L N 4.253 125.329 121.223 -0.245 0.000 2.276 230 L HA 0.482 4.823 4.340 0.001 0.000 0.286 230 L C -1.029 175.685 176.870 -0.260 0.000 1.061 230 L CA -0.144 54.419 54.840 -0.461 0.000 0.807 230 L CB 0.403 41.914 42.059 -0.913 0.000 1.177 230 L HN 0.465 nan 8.230 nan 0.000 0.429 231 I N 6.903 127.353 120.570 -0.201 0.000 2.389 231 I HA 0.335 4.506 4.170 0.001 0.000 0.288 231 I C -0.156 175.900 176.117 -0.102 0.000 0.999 231 I CA -0.402 60.830 61.300 -0.114 0.000 1.129 231 I CB 1.474 39.419 38.000 -0.091 0.000 1.288 231 I HN 0.538 nan 8.210 nan 0.000 0.444 232 I N 6.353 126.884 120.570 -0.066 0.000 2.312 232 I HA 0.251 4.421 4.170 0.001 0.000 0.290 232 I C 1.148 177.203 176.117 -0.104 0.000 1.008 232 I CA -0.417 60.827 61.300 -0.092 0.000 1.226 232 I CB 1.239 39.239 38.000 0.001 0.000 1.371 232 I HN 0.536 nan 8.210 nan 0.000 0.468 233 K N 5.547 125.851 120.400 -0.159 0.000 2.305 233 K HA 0.065 4.386 4.320 0.001 0.000 0.199 233 K C 0.304 176.837 176.600 -0.113 0.000 1.047 233 K CA 0.616 56.829 56.287 -0.124 0.000 0.976 233 K CB 0.256 32.676 32.500 -0.133 0.000 0.765 233 K HN 0.614 nan 8.250 nan 0.000 0.474 234 R N -0.286 120.131 120.500 -0.139 0.000 2.781 234 R HA 0.339 4.679 4.340 0.001 0.000 0.269 234 R C -1.374 174.843 176.300 -0.138 0.000 1.025 234 R CA -1.107 54.917 56.100 -0.126 0.000 0.914 234 R CB 0.939 31.156 30.300 -0.139 0.000 1.236 234 R HN -0.267 nan 8.270 nan 0.000 0.465 235 K N 1.968 122.290 120.400 -0.129 0.000 2.347 235 K HA 0.352 4.673 4.320 0.001 0.000 0.262 235 K C -2.203 174.265 176.600 -0.221 0.000 1.052 235 K CA -1.903 54.298 56.287 -0.142 0.000 0.946 235 K CB 0.973 33.428 32.500 -0.075 0.000 1.220 235 K HN 0.412 nan 8.250 nan 0.000 0.450 236 P HA 0.055 nan 4.420 nan 0.000 0.273 236 P C 0.105 177.258 177.300 -0.246 0.000 1.250 236 P CA -0.247 62.619 63.100 -0.389 0.000 0.793 236 P CB 0.681 31.959 31.700 -0.703 0.000 1.011 237 E N -0.710 119.392 120.200 -0.163 0.000 2.208 237 E HA -0.018 4.332 4.350 0.001 0.000 0.193 237 E C 0.582 177.140 176.600 -0.070 0.000 0.988 237 E CA 0.858 57.205 56.400 -0.089 0.000 0.828 237 E CB 0.155 29.826 29.700 -0.049 0.000 0.763 237 E HN 0.520 nan 8.360 nan 0.000 0.478 238 S N -1.041 114.604 115.700 -0.091 0.000 2.625 238 S HA 0.194 4.664 4.470 0.001 0.000 0.271 238 S C 0.328 174.869 174.600 -0.099 0.000 1.161 238 S CA -0.814 57.346 58.200 -0.067 0.000 0.820 238 S CB 1.187 64.407 63.200 0.034 0.000 1.137 238 S HN -0.020 nan 8.310 nan 0.000 0.470 239 I N 0.565 121.021 120.570 -0.190 0.000 2.700 239 I HA 0.154 4.325 4.170 0.001 0.000 0.261 239 I C 0.664 176.700 176.117 -0.136 0.000 1.219 239 I CA 1.138 62.358 61.300 -0.133 0.000 1.463 239 I CB -0.517 37.236 38.000 -0.411 0.000 1.092 239 I HN 0.654 nan 8.210 nan 0.000 0.452 240 F N -0.302 119.759 119.950 0.186 0.000 2.732 240 F HA 0.173 4.701 4.527 0.001 0.000 0.303 240 F C 1.298 177.179 175.800 0.134 0.000 1.110 240 F CA -0.003 58.093 58.000 0.160 0.000 1.355 240 F CB -0.384 38.678 39.000 0.103 0.000 1.081 240 F HN 0.061 nan 8.300 nan 0.000 0.565 241 D N -1.486 119.022 120.400 0.180 0.000 2.501 241 D HA 0.045 4.686 4.640 0.001 0.000 0.224 241 D C -0.117 176.162 176.300 -0.035 0.000 1.202 241 D CA 0.048 54.082 54.000 0.057 0.000 0.829 241 D CB 0.055 40.833 40.800 -0.038 0.000 1.023 241 D HN 0.114 nan 8.370 nan 0.000 0.499 242 Y N 0.992 121.333 120.300 0.070 0.000 2.326 242 Y HA 0.314 4.865 4.550 0.001 0.000 0.333 242 Y C 1.141 177.096 175.900 0.093 0.000 1.240 242 Y CA 0.111 58.232 58.100 0.035 0.000 1.365 242 Y CB 0.829 39.355 38.460 0.110 0.000 1.289 242 Y HN -0.387 nan 8.280 nan 0.000 0.548 243 R N 0.822 121.428 120.500 0.176 0.000 2.854 243 R HA 0.254 4.595 4.340 0.001 0.000 0.271 243 R C 0.319 176.756 176.300 0.229 0.000 0.994 243 R CA -0.776 55.446 56.100 0.203 0.000 0.945 243 R CB 0.906 31.274 30.300 0.113 0.000 1.194 243 R HN 0.676 nan 8.270 nan 0.000 0.476 244 F N 2.100 122.128 119.950 0.131 0.000 2.120 244 F HA -0.232 4.295 4.527 0.001 0.000 0.300 244 F C 1.604 177.467 175.800 0.105 0.000 1.095 244 F CA 2.294 60.350 58.000 0.095 0.000 1.249 244 F CB 0.228 39.204 39.000 -0.041 0.000 0.995 244 F HN 0.683 nan 8.300 nan 0.000 0.480 245 E N -1.133 119.109 120.200 0.069 0.000 2.409 245 E HA -0.173 4.178 4.350 0.001 0.000 0.198 245 E C 1.240 177.720 176.600 -0.199 0.000 1.024 245 E CA 1.115 57.476 56.400 -0.066 0.000 0.861 245 E CB -0.528 29.192 29.700 0.033 0.000 0.788 245 E HN 0.410 nan 8.360 nan 0.000 0.521 246 D N 0.236 120.442 120.400 -0.323 0.000 2.347 246 D HA 0.000 4.641 4.640 0.001 0.000 0.215 246 D C -0.371 175.527 176.300 -0.670 0.000 0.976 246 D CA 0.585 54.276 54.000 -0.515 0.000 0.884 246 D CB 0.043 40.455 40.800 -0.646 0.000 0.915 246 D HN 0.154 nan 8.370 nan 0.000 0.526 247 F N 1.181 120.983 119.950 -0.247 0.000 2.436 247 F HA 0.336 4.863 4.527 0.001 0.000 0.340 247 F C 0.787 176.379 175.800 -0.346 0.000 1.113 247 F CA -0.719 57.090 58.000 -0.319 0.000 1.022 247 F CB 1.352 40.103 39.000 -0.416 0.000 1.128 247 F HN -0.402 nan 8.300 nan 0.000 0.466 248 E N 3.778 123.903 120.200 -0.124 0.000 2.210 248 E HA 0.417 4.768 4.350 0.001 0.000 0.266 248 E C -0.941 175.536 176.600 -0.204 0.000 0.883 248 E CA -0.528 55.777 56.400 -0.158 0.000 0.761 248 E CB 2.791 32.418 29.700 -0.122 0.000 1.156 248 E HN 0.324 nan 8.360 nan 0.000 0.412 249 I N 2.322 122.766 120.570 -0.210 0.000 2.330 249 I HA 0.192 4.362 4.170 0.001 0.000 0.286 249 I C 0.473 176.533 176.117 -0.096 0.000 1.025 249 I CA -0.462 60.702 61.300 -0.227 0.000 1.197 249 I CB 0.993 38.818 38.000 -0.293 0.000 1.358 249 I HN 0.495 nan 8.210 nan 0.000 0.467 250 E N 5.187 125.344 120.200 -0.071 0.000 2.175 250 E HA 0.526 4.876 4.350 0.001 0.000 0.278 250 E C 0.656 177.273 176.600 0.028 0.000 0.969 250 E CA -0.373 56.016 56.400 -0.017 0.000 0.796 250 E CB 1.291 30.973 29.700 -0.029 0.000 1.104 250 E HN 0.823 nan 8.360 nan 0.000 0.395 251 G N 3.620 112.449 108.800 0.049 0.000 2.171 251 G HA2 -0.305 3.656 3.960 0.001 0.000 0.238 251 G HA3 -0.305 3.656 3.960 0.001 0.000 0.238 251 G C -0.830 174.144 174.900 0.124 0.000 1.039 251 G CA 0.310 45.447 45.100 0.062 0.000 0.759 251 G HN 0.542 nan 8.290 nan 0.000 0.501 252 Y N 1.244 121.534 120.300 -0.016 0.000 2.425 252 Y HA 0.560 5.111 4.550 0.001 0.000 0.347 252 Y C -0.185 175.708 175.900 -0.012 0.000 0.976 252 Y CA -1.657 56.438 58.100 -0.009 0.000 1.190 252 Y CB 1.461 39.913 38.460 -0.014 0.000 1.136 252 Y HN 0.134 nan 8.280 nan 0.000 0.517 253 D N 8.906 129.134 120.400 -0.288 0.000 2.443 253 D HA 0.305 4.946 4.640 0.001 0.000 0.281 253 D C -3.006 173.060 176.300 -0.391 0.000 1.210 253 D CA -1.899 51.916 54.000 -0.308 0.000 0.875 253 D CB 0.914 41.626 40.800 -0.147 0.000 1.125 253 D HN 0.255 nan 8.370 nan 0.000 0.503 254 P HA 0.174 nan 4.420 nan 0.000 0.276 254 P C 0.121 177.281 177.300 -0.232 0.000 1.252 254 P CA -0.339 62.523 63.100 -0.397 0.000 0.802 254 P CB 1.017 32.410 31.700 -0.511 0.000 1.035 255 H N 0.124 119.131 119.070 -0.104 0.000 2.730 255 H HA 0.138 4.695 4.556 0.001 0.000 0.376 255 H C -1.764 173.539 175.328 -0.041 0.000 1.299 255 H CA -0.691 55.327 56.048 -0.049 0.000 1.447 255 H CB -0.537 29.219 29.762 -0.010 0.000 1.493 255 H HN 0.298 nan 8.280 nan 0.000 0.619 256 P HA 0.006 nan 4.420 nan 0.000 0.270 256 P C 0.219 177.567 177.300 0.080 0.000 1.223 256 P CA -0.160 62.980 63.100 0.068 0.000 0.785 256 P CB 0.295 32.033 31.700 0.063 0.000 0.923 257 G N 1.247 110.086 108.800 0.064 0.000 2.554 257 G HA2 0.382 4.343 3.960 0.001 0.000 0.238 257 G HA3 0.382 4.343 3.960 0.001 0.000 0.238 257 G C -0.582 174.370 174.900 0.087 0.000 1.259 257 G CA -0.342 44.803 45.100 0.074 0.000 0.843 257 G HN 0.399 nan 8.290 nan 0.000 0.582 258 I N 1.051 121.694 120.570 0.122 0.000 2.439 258 I HA 0.234 4.405 4.170 0.001 0.000 0.285 258 I C -0.385 175.836 176.117 0.172 0.000 1.021 258 I CA -0.996 60.402 61.300 0.163 0.000 1.091 258 I CB 2.193 40.362 38.000 0.280 0.000 1.242 258 I HN 0.186 nan 8.210 nan 0.000 0.439 259 K N 4.520 124.975 120.400 0.091 0.000 2.298 259 K HA 0.749 5.070 4.320 0.001 0.000 0.280 259 K C -0.510 176.100 176.600 0.017 0.000 1.032 259 K CA -0.093 56.228 56.287 0.058 0.000 0.958 259 K CB 1.341 33.855 32.500 0.023 0.000 0.978 259 K HN 0.720 nan 8.250 nan 0.000 0.472 260 A N 3.767 126.591 122.820 0.007 0.000 2.547 260 A HA 0.588 4.908 4.320 0.001 0.000 0.297 260 A C -2.685 174.907 177.584 0.013 0.000 1.056 260 A CA -1.399 50.585 52.037 -0.089 0.000 0.688 260 A CB 0.958 19.685 19.000 -0.455 0.000 1.282 260 A HN 0.576 nan 8.150 nan 0.000 0.400 261 P HA 0.372 nan 4.420 nan 0.000 0.278 261 P C -0.400 176.985 177.300 0.143 0.000 1.238 261 P CA -0.214 62.932 63.100 0.076 0.000 0.794 261 P CB 1.462 33.185 31.700 0.038 0.000 0.955 262 V N 2.272 122.220 119.914 0.057 0.000 2.546 262 V HA 0.483 4.604 4.120 0.001 0.000 0.284 262 V C 0.080 176.140 176.094 -0.056 0.000 1.050 262 V CA -0.577 61.750 62.300 0.046 0.000 0.981 262 V CB 0.650 32.530 31.823 0.094 0.000 0.990 262 V HN 0.784 nan 8.190 nan 0.000 0.474 263 A N 8.211 130.911 122.820 -0.200 0.000 2.302 263 A HA 0.610 4.931 4.320 0.001 0.000 0.295 263 A C -0.049 177.523 177.584 -0.020 0.000 1.235 263 A CA -0.384 51.493 52.037 -0.267 0.000 0.876 263 A CB -0.154 18.379 19.000 -0.779 0.000 1.133 263 A HN 0.813 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.581 120.570 0.018 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.371 61.300 0.118 0.000 1.566 264 I CB 0.000 37.935 38.000 -0.109 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494