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 1zye_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.024 0.000 1.155 2 P CA 0.000 63.015 63.100 -0.142 0.000 0.800 2 P CB 0.000 31.563 31.700 -0.228 0.000 0.726 3 A N 0.085 122.917 122.820 0.020 0.000 2.485 3 A HA 0.740 5.061 4.320 0.001 0.000 0.292 3 A C -0.524 177.086 177.584 0.044 0.000 1.147 3 A CA -0.729 51.339 52.037 0.052 0.000 0.750 3 A CB 1.671 20.686 19.000 0.026 0.000 1.331 3 A HN 0.073 nan 8.150 nan 0.000 0.419 4 V N 2.208 122.149 119.914 0.044 0.000 2.229 4 V HA 0.389 4.510 4.120 0.001 0.000 0.245 4 V C 0.518 176.619 176.094 0.011 0.000 1.243 4 V CA 1.135 63.457 62.300 0.037 0.000 1.176 4 V CB -1.370 30.482 31.823 0.049 0.000 1.323 4 V HN 1.225 nan 8.190 nan 0.000 0.499 5 T N -0.245 114.297 114.554 -0.021 0.000 5.193 5 T HA -0.038 4.313 4.350 0.001 0.000 0.312 5 T C 0.049 174.684 174.700 -0.108 0.000 0.999 5 T CA -0.583 61.484 62.100 -0.055 0.000 0.458 5 T CB -0.657 68.195 68.868 -0.026 0.000 0.662 5 T HN 0.524 nan 8.240 nan 0.000 0.419 6 Q N 1.007 120.751 119.800 -0.093 0.000 2.195 6 Q HA 0.476 4.817 4.340 0.001 0.000 0.250 6 Q C -0.504 175.398 176.000 -0.165 0.000 0.988 6 Q CA -0.900 54.837 55.803 -0.109 0.000 0.911 6 Q CB 1.104 29.827 28.738 -0.025 0.000 1.258 6 Q HN 0.481 nan 8.270 nan 0.000 0.475 7 H N -0.050 119.009 119.070 -0.020 0.000 2.732 7 H HA 0.235 4.791 4.556 0.001 0.000 0.351 7 H C -0.187 175.118 175.328 -0.039 0.000 1.090 7 H CA -0.114 55.924 56.048 -0.016 0.000 1.431 7 H CB 0.810 30.567 29.762 -0.008 0.000 1.447 7 H HN 0.672 nan 8.280 nan 0.000 0.582 8 A N 5.227 128.095 122.820 0.080 0.000 2.477 8 A HA 0.191 4.512 4.320 0.001 0.000 0.246 8 A C -1.958 175.616 177.584 -0.017 0.000 1.078 8 A CA -1.119 50.917 52.037 -0.003 0.000 0.770 8 A CB -0.395 18.698 19.000 0.156 0.000 1.011 8 A HN 0.457 nan 8.150 nan 0.000 0.494 9 P HA 0.006 nan 4.420 nan 0.000 0.266 9 P C -0.344 177.046 177.300 0.148 0.000 1.193 9 P CA 0.293 63.310 63.100 -0.139 0.000 0.770 9 P CB 0.145 31.588 31.700 -0.429 0.000 0.836 10 Y N 4.127 124.457 120.300 0.051 0.000 2.550 10 Y HA 0.287 4.837 4.550 0.001 0.000 0.343 10 Y C -0.010 176.023 175.900 0.222 0.000 1.245 10 Y CA 0.321 58.459 58.100 0.063 0.000 1.462 10 Y CB 0.011 38.467 38.460 -0.006 0.000 1.340 10 Y HN 0.318 nan 8.280 nan 0.000 0.604 11 F N 3.328 122.887 119.950 -0.653 0.000 2.608 11 F HA 0.679 5.206 4.527 0.001 0.000 0.309 11 F C -1.568 173.837 175.800 -0.659 0.000 1.103 11 F CA -1.370 56.372 58.000 -0.431 0.000 0.954 11 F CB 1.471 40.387 39.000 -0.141 0.000 1.267 11 F HN 0.382 nan 8.300 nan 0.000 0.444 12 K N 1.770 122.069 120.400 -0.167 0.000 2.443 12 K HA 0.878 5.198 4.320 0.001 0.000 0.251 12 K C -0.882 175.755 176.600 0.063 0.000 0.972 12 K CA -1.026 55.205 56.287 -0.093 0.000 0.833 12 K CB 2.495 34.996 32.500 0.003 0.000 1.317 12 K HN 1.307 nan 8.250 nan 0.000 0.441 13 G N 0.481 109.309 108.800 0.046 0.000 2.340 13 G HA2 0.101 4.061 3.960 0.001 0.000 0.298 13 G HA3 0.101 4.061 3.960 0.001 0.000 0.298 13 G C -1.456 173.429 174.900 -0.025 0.000 1.498 13 G CA -0.827 44.285 45.100 0.020 0.000 0.847 13 G HN 0.378 nan 8.290 nan 0.000 0.594 14 T N 0.882 115.370 114.554 -0.110 0.000 2.814 14 T HA 0.624 4.975 4.350 0.001 0.000 0.297 14 T C 0.594 175.220 174.700 -0.123 0.000 0.956 14 T CA 0.862 62.827 62.100 -0.226 0.000 1.123 14 T CB 1.195 69.672 68.868 -0.651 0.000 0.902 14 T HN 1.344 nan 8.240 nan 0.000 0.528 15 A N 2.806 125.603 122.820 -0.039 0.000 2.354 15 A HA 0.730 5.050 4.320 0.001 0.000 0.321 15 A C -0.366 177.294 177.584 0.127 0.000 1.125 15 A CA -0.755 51.315 52.037 0.056 0.000 0.799 15 A CB 1.267 20.302 19.000 0.058 0.000 1.293 15 A HN 0.632 nan 8.150 nan 0.000 0.452 16 V N 2.715 122.737 119.914 0.180 0.000 2.322 16 V HA 0.124 4.245 4.120 0.001 0.000 0.258 16 V C 1.007 177.156 176.094 0.091 0.000 1.074 16 V CA 0.028 62.452 62.300 0.207 0.000 0.909 16 V CB 0.348 32.315 31.823 0.240 0.000 1.090 16 V HN 0.735 nan 8.190 nan 0.000 0.486 17 V N 3.626 123.585 119.914 0.076 0.000 2.300 17 V HA -0.070 4.050 4.120 0.001 0.000 0.241 17 V C 1.774 177.885 176.094 0.029 0.000 1.034 17 V CA 2.012 64.340 62.300 0.046 0.000 1.021 17 V CB 0.511 32.360 31.823 0.044 0.000 0.662 17 V HN 0.833 nan 8.190 nan 0.000 0.458 18 S N -0.486 115.227 115.700 0.022 0.000 2.967 18 S HA 0.287 4.757 4.470 0.001 0.000 0.167 18 S C 1.450 176.059 174.600 0.015 0.000 0.696 18 S CA 0.442 58.657 58.200 0.024 0.000 0.874 18 S CB 0.008 63.226 63.200 0.031 0.000 0.718 18 S HN 0.508 nan 8.310 nan 0.000 0.634 19 G N 0.899 109.698 108.800 -0.002 0.000 3.233 19 G HA2 0.358 4.318 3.960 0.001 0.000 0.234 19 G HA3 0.358 4.318 3.960 0.001 0.000 0.234 19 G C -0.118 174.709 174.900 -0.122 0.000 1.137 19 G CA -0.081 45.002 45.100 -0.029 0.000 0.763 19 G HN 0.366 nan 8.290 nan 0.000 0.549 20 E N -0.331 119.803 120.200 -0.110 0.000 2.263 20 E HA 0.514 4.865 4.350 0.001 0.000 0.264 20 E C -1.080 175.468 176.600 -0.086 0.000 0.923 20 E CA -0.968 55.312 56.400 -0.201 0.000 0.802 20 E CB 1.737 31.371 29.700 -0.110 0.000 1.228 20 E HN 0.007 nan 8.360 nan 0.000 0.417 21 F N 1.733 121.659 119.950 -0.041 0.000 2.443 21 F HA 0.378 4.905 4.527 0.001 0.000 0.353 21 F C 0.399 176.147 175.800 -0.086 0.000 1.101 21 F CA -0.386 57.555 58.000 -0.098 0.000 1.226 21 F CB 0.471 39.366 39.000 -0.174 0.000 1.140 21 F HN 0.174 nan 8.300 nan 0.000 0.557 22 K N 1.683 122.146 120.400 0.105 0.000 2.525 22 K HA 0.227 4.547 4.320 0.001 0.000 0.254 22 K C -1.014 175.583 176.600 -0.004 0.000 0.934 22 K CA -0.670 55.638 56.287 0.036 0.000 0.802 22 K CB 1.464 33.982 32.500 0.030 0.000 1.295 22 K HN 0.429 nan 8.250 nan 0.000 0.433 23 E N 3.985 124.174 120.200 -0.018 0.000 2.366 23 E HA 0.137 4.488 4.350 0.001 0.000 0.266 23 E C -0.242 176.351 176.600 -0.013 0.000 1.015 23 E CA 0.098 56.483 56.400 -0.025 0.000 0.906 23 E CB 0.403 30.089 29.700 -0.022 0.000 0.979 23 E HN 0.527 nan 8.360 nan 0.000 0.443 24 I N -0.424 120.152 120.570 0.010 0.000 2.647 24 I HA 0.571 4.741 4.170 0.001 0.000 0.295 24 I C -0.267 175.846 176.117 -0.007 0.000 1.078 24 I CA -0.730 60.586 61.300 0.027 0.000 1.048 24 I CB 2.308 40.391 38.000 0.138 0.000 1.239 24 I HN 0.314 nan 8.210 nan 0.000 0.421 25 S N 4.515 120.136 115.700 -0.131 0.000 2.667 25 S HA 0.471 4.941 4.470 0.001 0.000 0.292 25 S C 0.384 174.609 174.600 -0.626 0.000 1.126 25 S CA -0.799 57.118 58.200 -0.472 0.000 0.881 25 S CB 1.816 64.834 63.200 -0.304 0.000 1.132 25 S HN 0.896 nan 8.310 nan 0.000 0.492 26 L N 1.040 121.540 121.223 -1.204 0.000 2.127 26 L HA -0.049 4.292 4.340 0.001 0.000 0.211 26 L C 1.581 178.402 176.870 -0.082 0.000 1.089 26 L CA 2.133 56.557 54.840 -0.694 0.000 0.757 26 L CB -1.003 40.722 42.059 -0.556 0.000 0.899 26 L HN 0.774 nan 8.230 nan 0.000 0.434 27 D N -0.232 120.126 120.400 -0.071 0.000 2.178 27 D HA -0.177 4.464 4.640 0.001 0.000 0.201 27 D C 1.511 177.772 176.300 -0.066 0.000 0.980 27 D CA 1.317 55.317 54.000 -0.001 0.000 0.842 27 D CB -0.258 40.561 40.800 0.032 0.000 0.948 27 D HN 0.446 nan 8.370 nan 0.000 0.472 28 D N -0.414 119.875 120.400 -0.185 0.000 2.351 28 D HA -0.110 4.531 4.640 0.001 0.000 0.216 28 D C 0.976 176.931 176.300 -0.575 0.000 0.968 28 D CA 0.483 54.234 54.000 -0.415 0.000 0.899 28 D CB -0.267 40.167 40.800 -0.609 0.000 0.907 28 D HN 0.329 nan 8.370 nan 0.000 0.514 29 F N -0.012 119.914 119.950 -0.039 0.000 2.661 29 F HA 0.206 4.733 4.527 0.001 0.000 0.306 29 F C 0.907 176.703 175.800 -0.007 0.000 1.094 29 F CA -0.837 57.158 58.000 -0.008 0.000 1.254 29 F CB 0.150 39.159 39.000 0.015 0.000 1.040 29 F HN -0.366 nan 8.300 nan 0.000 0.562 30 K N 0.924 121.375 120.400 0.085 0.000 2.511 30 K HA 0.290 4.611 4.320 0.001 0.000 0.280 30 K C 1.314 177.939 176.600 0.042 0.000 1.008 30 K CA 1.176 57.494 56.287 0.052 0.000 1.050 30 K CB 0.048 32.560 32.500 0.019 0.000 0.889 30 K HN 0.395 nan 8.250 nan 0.000 0.484 31 G N 2.917 111.738 108.800 0.035 0.000 2.175 31 G HA2 -0.317 3.644 3.960 0.001 0.000 0.265 31 G HA3 -0.317 3.644 3.960 0.001 0.000 0.265 31 G C -0.436 174.504 174.900 0.067 0.000 0.979 31 G CA 0.972 46.095 45.100 0.037 0.000 0.663 31 G HN 0.573 nan 8.290 nan 0.000 0.533 32 K N -1.133 119.321 120.400 0.090 0.000 2.400 32 K HA 0.592 4.913 4.320 0.001 0.000 0.246 32 K C -0.903 175.782 176.600 0.141 0.000 0.995 32 K CA -1.106 55.278 56.287 0.162 0.000 0.840 32 K CB 1.536 34.154 32.500 0.197 0.000 1.293 32 K HN 0.027 nan 8.250 nan 0.000 0.445 33 Y N 1.101 121.480 120.300 0.132 0.000 2.309 33 Y HA 0.269 4.819 4.550 0.001 0.000 0.327 33 Y C 0.095 176.060 175.900 0.108 0.000 1.172 33 Y CA -0.246 57.928 58.100 0.123 0.000 1.280 33 Y CB 0.778 39.322 38.460 0.140 0.000 1.234 33 Y HN 0.220 nan 8.280 nan 0.000 0.512 34 L N 3.965 125.289 121.223 0.168 0.000 2.381 34 L HA 0.564 4.904 4.340 0.001 0.000 0.274 34 L C -1.500 175.386 176.870 0.027 0.000 0.988 34 L CA -0.955 53.889 54.840 0.007 0.000 0.824 34 L CB 1.410 43.366 42.059 -0.171 0.000 1.263 34 L HN 0.347 nan 8.230 nan 0.000 0.410 35 V N 6.002 125.892 119.914 -0.040 0.000 2.304 35 V HA 0.239 4.359 4.120 0.001 0.000 0.269 35 V C -0.092 175.922 176.094 -0.134 0.000 1.036 35 V CA -0.407 61.871 62.300 -0.035 0.000 0.840 35 V CB 1.342 33.110 31.823 -0.093 0.000 1.036 35 V HN 0.470 nan 8.190 nan 0.000 0.466 36 L N 7.778 128.937 121.223 -0.107 0.000 2.264 36 L HA 0.714 5.054 4.340 0.001 0.000 0.289 36 L C -0.642 176.159 176.870 -0.116 0.000 1.044 36 L CA 0.025 54.689 54.840 -0.294 0.000 0.807 36 L CB 0.798 42.591 42.059 -0.444 0.000 1.192 36 L HN 0.568 nan 8.230 nan 0.000 0.425 37 F N 3.559 123.220 119.950 -0.481 0.000 2.578 37 F HA 0.728 5.255 4.527 0.000 0.000 0.311 37 F C -1.739 173.840 175.800 -0.367 0.000 1.094 37 F CA -1.248 56.571 58.000 -0.301 0.000 0.923 37 F CB 0.971 39.782 39.000 -0.315 0.000 1.230 37 F HN 0.223 nan 8.300 nan 0.000 0.450 38 F N 3.458 123.385 119.950 -0.039 0.000 2.458 38 F HA 0.636 5.163 4.527 0.001 0.000 0.330 38 F C -0.524 175.329 175.800 0.088 0.000 1.082 38 F CA -0.942 56.987 58.000 -0.118 0.000 0.995 38 F CB 1.639 40.596 39.000 -0.073 0.000 1.170 38 F HN 0.621 nan 8.300 nan 0.000 0.478 39 Y N 0.907 121.246 120.300 0.065 0.000 2.581 39 Y HA 0.653 5.203 4.550 0.001 0.000 0.345 39 Y C -2.734 173.216 175.900 0.084 0.000 1.036 39 Y CA -3.126 55.038 58.100 0.106 0.000 1.042 39 Y CB 0.671 39.196 38.460 0.108 0.000 1.289 39 Y HN 0.233 nan 8.280 nan 0.000 0.471 40 P HA -0.070 nan 4.420 nan 0.000 0.202 40 P C -0.642 176.618 177.300 -0.066 0.000 1.149 40 P CA 1.546 64.662 63.100 0.027 0.000 0.931 40 P CB 0.338 32.082 31.700 0.073 0.000 0.762 41 L N -2.131 119.102 121.223 0.017 0.000 2.393 41 L HA 0.369 4.710 4.340 0.001 0.000 0.260 41 L C -0.439 176.393 176.870 -0.063 0.000 1.002 41 L CA -1.203 53.603 54.840 -0.056 0.000 0.818 41 L CB 1.883 43.888 42.059 -0.091 0.000 1.369 41 L HN -0.163 nan 8.230 nan 0.000 0.412 42 D N 0.881 121.149 120.400 -0.220 0.000 2.368 42 D HA 0.218 4.859 4.640 0.001 0.000 0.240 42 D C 0.260 175.919 176.300 -1.069 0.000 1.169 42 D CA 0.408 53.844 54.000 -0.940 0.000 0.906 42 D CB 0.409 40.755 40.800 -0.756 0.000 1.187 42 D HN 0.408 nan 8.370 nan 0.000 0.435 43 F N -2.036 116.840 119.950 -1.790 0.000 3.034 43 F HA -0.250 4.277 4.527 0.001 0.000 0.286 43 F C 0.932 176.399 175.800 -0.556 0.000 0.804 43 F CA 0.731 58.187 58.000 -0.907 0.000 1.161 43 F CB -2.687 35.978 39.000 -0.559 0.000 1.317 43 F HN 0.217 nan 8.300 nan 0.000 0.453 44 T N -2.764 111.556 114.554 -0.390 0.000 2.907 44 T HA 0.560 4.910 4.350 0.001 0.000 0.284 44 T C 0.986 175.598 174.700 -0.145 0.000 1.004 44 T CA -0.593 61.246 62.100 -0.435 0.000 1.063 44 T CB 1.049 69.774 68.868 -0.237 0.000 0.992 44 T HN -0.011 nan 8.240 nan 0.000 0.483 45 F N 1.228 121.265 119.950 0.144 0.000 2.293 45 F HA 0.047 4.574 4.527 0.000 0.000 0.300 45 F C 2.281 178.169 175.800 0.147 0.000 1.086 45 F CA 0.066 58.157 58.000 0.151 0.000 1.375 45 F CB -1.259 37.805 39.000 0.107 0.000 1.045 45 F HN 0.398 nan 8.300 nan 0.000 0.516 46 V N -2.177 117.877 119.914 0.234 0.000 2.649 46 V HA -0.178 3.942 4.120 0.001 0.000 0.248 46 V C 2.273 178.471 176.094 0.174 0.000 1.054 46 V CA 1.121 63.530 62.300 0.183 0.000 1.073 46 V CB -0.878 31.031 31.823 0.143 0.000 0.699 46 V HN 0.477 nan 8.190 nan 0.000 0.463 47 C N 0.651 120.077 119.300 0.210 0.000 2.467 47 C HA 0.052 4.512 4.460 0.001 0.000 0.279 47 C C 0.793 175.868 174.990 0.142 0.000 1.347 47 C CA 1.077 60.226 59.018 0.218 0.000 1.748 47 C CB -1.235 26.700 27.740 0.325 0.000 1.977 47 C HN 0.512 nan 8.230 nan 0.000 0.501 48 P HA -0.102 nan 4.420 nan 0.000 0.219 48 P C 1.563 178.806 177.300 -0.095 0.000 1.150 48 P CA 2.325 65.374 63.100 -0.084 0.000 0.814 48 P CB -0.452 31.227 31.700 -0.034 0.000 0.787 49 T N -1.496 113.055 114.554 -0.005 0.000 2.746 49 T HA -0.196 4.154 4.350 0.001 0.000 0.267 49 T C 1.959 176.651 174.700 -0.013 0.000 1.039 49 T CA 1.374 63.468 62.100 -0.010 0.000 1.142 49 T CB -0.881 67.999 68.868 0.019 0.000 0.866 49 T HN 0.142 nan 8.240 nan 0.000 0.444 50 E N 0.383 120.594 120.200 0.018 0.000 2.106 50 E HA -0.070 4.280 4.350 0.001 0.000 0.192 50 E C 2.251 178.911 176.600 0.101 0.000 0.984 50 E CA 1.129 57.555 56.400 0.044 0.000 0.806 50 E CB -0.237 29.515 29.700 0.086 0.000 0.750 50 E HN 0.708 nan 8.360 nan 0.000 0.458 51 I N 0.762 121.364 120.570 0.053 0.000 2.202 51 I HA -0.268 3.903 4.170 0.001 0.000 0.242 51 I C 2.469 178.602 176.117 0.027 0.000 1.091 51 I CA 0.822 62.162 61.300 0.067 0.000 1.368 51 I CB -0.217 37.653 38.000 -0.217 0.000 1.058 51 I HN 0.139 nan 8.210 nan 0.000 0.410 52 I N 0.932 121.457 120.570 -0.076 0.000 2.163 52 I HA -0.353 3.817 4.170 0.001 0.000 0.243 52 I C 2.843 178.946 176.117 -0.024 0.000 1.085 52 I CA 1.524 62.777 61.300 -0.078 0.000 1.347 52 I CB -0.461 37.478 38.000 -0.102 0.000 1.044 52 I HN 0.219 nan 8.210 nan 0.000 0.408 53 A N 0.604 123.406 122.820 -0.031 0.000 1.903 53 A HA -0.283 4.037 4.320 0.001 0.000 0.219 53 A C 2.133 179.662 177.584 -0.093 0.000 1.191 53 A CA 2.003 53.992 52.037 -0.081 0.000 0.638 53 A CB -1.187 17.729 19.000 -0.140 0.000 0.823 53 A HN 0.375 nan 8.150 nan 0.000 0.451 54 F N -0.246 119.655 119.950 -0.082 0.000 2.146 54 F HA -0.113 4.414 4.527 0.001 0.000 0.298 54 F C 2.996 178.788 175.800 -0.014 0.000 1.096 54 F CA 1.590 59.544 58.000 -0.076 0.000 1.275 54 F CB -0.529 38.358 39.000 -0.189 0.000 1.008 54 F HN 0.249 nan 8.300 nan 0.000 0.480 55 S N -0.109 115.684 115.700 0.156 0.000 2.374 55 S HA -0.219 4.252 4.470 0.001 0.000 0.227 55 S C 1.796 176.432 174.600 0.060 0.000 1.037 55 S CA 1.918 60.157 58.200 0.066 0.000 1.024 55 S CB -0.453 62.731 63.200 -0.026 0.000 0.861 55 S HN 0.298 nan 8.310 nan 0.000 0.456 56 D N 1.381 121.807 120.400 0.043 0.000 2.081 56 D HA -0.059 4.581 4.640 0.001 0.000 0.194 56 D C 1.760 178.097 176.300 0.061 0.000 0.986 56 D CA 1.081 55.101 54.000 0.033 0.000 0.837 56 D CB -0.364 40.438 40.800 0.003 0.000 0.985 56 D HN 0.406 nan 8.370 nan 0.000 0.448 57 K N 1.249 121.696 120.400 0.079 0.000 2.616 57 K HA 0.106 4.426 4.320 0.001 0.000 0.192 57 K C 1.722 178.507 176.600 0.308 0.000 1.031 57 K CA 0.290 56.654 56.287 0.129 0.000 1.004 57 K CB -0.084 32.473 32.500 0.095 0.000 0.810 57 K HN 0.058 nan 8.250 nan 0.000 0.497 58 A N 2.315 125.308 122.820 0.288 0.000 1.884 58 A HA -0.282 4.039 4.320 0.001 0.000 0.219 58 A C 2.470 180.336 177.584 0.469 0.000 1.197 58 A CA 2.606 54.892 52.037 0.415 0.000 0.637 58 A CB -0.777 18.387 19.000 0.274 0.000 0.827 58 A HN 0.485 nan 8.150 nan 0.000 0.450 59 S N -0.245 115.500 115.700 0.075 0.000 2.370 59 S HA -0.263 4.207 4.470 0.001 0.000 0.226 59 S C 1.717 176.409 174.600 0.153 0.000 1.033 59 S CA 1.552 59.719 58.200 -0.056 0.000 1.011 59 S CB -0.606 62.536 63.200 -0.097 0.000 0.852 59 S HN 0.663 nan 8.310 nan 0.000 0.457 60 E N 0.600 120.866 120.200 0.111 0.000 2.114 60 E HA -0.147 4.204 4.350 0.001 0.000 0.199 60 E C 1.589 178.176 176.600 -0.022 0.000 1.008 60 E CA 1.757 58.148 56.400 -0.015 0.000 0.810 60 E CB -0.307 29.301 29.700 -0.153 0.000 0.739 60 E HN 0.677 nan 8.360 nan 0.000 0.456 61 F N -0.459 119.595 119.950 0.173 0.000 2.128 61 F HA -0.128 4.399 4.527 0.001 0.000 0.295 61 F C 2.315 178.212 175.800 0.162 0.000 1.100 61 F CA 1.442 59.536 58.000 0.157 0.000 1.260 61 F CB -0.504 38.595 39.000 0.166 0.000 1.009 61 F HN 0.095 nan 8.300 nan 0.000 0.476 62 H N 0.073 119.295 119.070 0.253 0.000 2.319 62 H HA -0.184 4.372 4.556 0.001 0.000 0.297 62 H C 1.843 177.238 175.328 0.111 0.000 1.097 62 H CA 1.727 57.876 56.048 0.168 0.000 1.285 62 H CB -0.865 28.978 29.762 0.134 0.000 1.368 62 H HN 0.137 nan 8.280 nan 0.000 0.495 63 D N 0.044 120.572 120.400 0.214 0.000 2.116 63 D HA -0.126 4.515 4.640 0.001 0.000 0.193 63 D C 1.850 178.192 176.300 0.070 0.000 0.998 63 D CA 1.715 55.777 54.000 0.104 0.000 0.836 63 D CB -0.527 40.302 40.800 0.049 0.000 0.951 63 D HN 0.427 nan 8.370 nan 0.000 0.449 64 V N -1.008 118.937 119.914 0.051 0.000 3.544 64 V HA 0.146 4.267 4.120 0.001 0.000 0.304 64 V C 0.304 176.427 176.094 0.049 0.000 1.256 64 V CA 0.209 62.516 62.300 0.011 0.000 1.232 64 V CB -1.285 30.504 31.823 -0.058 0.000 1.065 64 V HN 0.159 nan 8.190 nan 0.000 0.423 65 N N -0.982 117.783 118.700 0.109 0.000 2.780 65 N HA -0.213 4.527 4.740 0.001 0.000 0.247 65 N C -0.761 174.873 175.510 0.207 0.000 1.076 65 N CA 0.972 54.111 53.050 0.148 0.000 0.688 65 N CB -1.776 36.803 38.487 0.155 0.000 0.957 65 N HN 0.836 nan 8.380 nan 0.000 0.551 66 C N 1.074 120.489 119.300 0.191 0.000 2.431 66 C HA 0.559 5.020 4.460 0.001 0.000 0.321 66 C C -0.314 174.739 174.990 0.104 0.000 1.202 66 C CA -0.796 58.368 59.018 0.243 0.000 1.398 66 C CB 0.918 28.866 27.740 0.347 0.000 2.047 66 C HN 0.376 nan 8.230 nan 0.000 0.465 67 E N 2.652 122.907 120.200 0.092 0.000 2.318 67 E HA 0.543 4.893 4.350 0.001 0.000 0.265 67 E C -0.817 175.729 176.600 -0.090 0.000 1.069 67 E CA -0.271 56.126 56.400 -0.005 0.000 0.893 67 E CB 1.810 31.658 29.700 0.246 0.000 1.076 67 E HN 0.526 nan 8.360 nan 0.000 0.414 68 V N 1.778 121.614 119.914 -0.130 0.000 2.482 68 V HA 0.269 4.389 4.120 0.001 0.000 0.295 68 V C -0.617 175.384 176.094 -0.156 0.000 1.026 68 V CA -0.848 61.333 62.300 -0.199 0.000 0.856 68 V CB 1.912 33.582 31.823 -0.254 0.000 1.001 68 V HN 0.415 nan 8.190 nan 0.000 0.424 69 V N 4.829 124.592 119.914 -0.252 0.000 2.444 69 V HA 0.953 5.073 4.120 0.001 0.000 0.294 69 V C 0.195 175.967 176.094 -0.536 0.000 1.022 69 V CA -0.165 61.949 62.300 -0.311 0.000 0.850 69 V CB 1.537 33.191 31.823 -0.282 0.000 0.992 69 V HN 1.090 nan 8.190 nan 0.000 0.426 70 A N 5.469 127.910 122.820 -0.632 0.000 2.316 70 A HA 0.862 5.182 4.320 0.001 0.000 0.284 70 A C -0.338 176.818 177.584 -0.714 0.000 1.115 70 A CA -0.057 51.310 52.037 -1.116 0.000 0.812 70 A CB 1.554 19.989 19.000 -0.943 0.000 1.064 70 A HN 2.019 nan 8.150 nan 0.000 0.489 71 V N 1.577 121.023 119.914 -0.780 0.000 2.971 71 V HA 0.852 4.973 4.120 0.001 0.000 0.309 71 V C -0.441 175.257 176.094 -0.661 0.000 1.130 71 V CA 0.506 62.421 62.300 -0.642 0.000 0.964 71 V CB 2.237 33.528 31.823 -0.886 0.000 1.029 71 V HN 1.990 nan 8.190 nan 0.000 0.427 72 S N 3.431 118.833 115.700 -0.496 0.000 2.615 72 S HA 0.426 4.897 4.470 0.001 0.000 0.269 72 S C 0.384 174.854 174.600 -0.218 0.000 1.161 72 S CA 0.011 57.899 58.200 -0.520 0.000 0.817 72 S CB 1.156 63.701 63.200 -1.092 0.000 1.131 72 S HN 2.110 nan 8.310 nan 0.000 0.467 73 V N -1.099 118.711 119.914 -0.173 0.000 3.444 73 V HA 0.203 4.323 4.120 0.001 0.000 0.271 73 V C 0.252 176.267 176.094 -0.132 0.000 1.188 73 V CA 0.587 62.820 62.300 -0.112 0.000 1.168 73 V CB -1.508 30.268 31.823 -0.079 0.000 0.810 73 V HN 0.718 nan 8.190 nan 0.000 0.500 74 D N 1.984 122.274 120.400 -0.183 0.000 2.358 74 D HA 0.265 4.905 4.640 0.001 0.000 0.244 74 D C 0.556 176.654 176.300 -0.338 0.000 1.163 74 D CA 0.709 54.572 54.000 -0.227 0.000 0.945 74 D CB 1.629 42.302 40.800 -0.211 0.000 1.152 74 D HN 0.597 nan 8.370 nan 0.000 0.451 75 S N 0.349 115.896 115.700 -0.255 0.000 2.579 75 S HA -0.038 4.432 4.470 0.001 0.000 0.275 75 S C 1.414 175.762 174.600 -0.419 0.000 1.345 75 S CA -0.462 57.584 58.200 -0.257 0.000 1.031 75 S CB 0.563 63.680 63.200 -0.137 0.000 0.892 75 S HN 0.571 nan 8.310 nan 0.000 0.529 76 H N 1.034 119.884 119.070 -0.368 0.000 2.521 76 H HA -0.032 4.524 4.556 0.001 0.000 0.286 76 H C 1.028 176.167 175.328 -0.315 0.000 1.034 76 H CA 0.901 56.693 56.048 -0.427 0.000 1.278 76 H CB -0.568 28.823 29.762 -0.618 0.000 1.386 76 H HN 0.651 nan 8.280 nan 0.000 0.567 77 F N 1.925 121.604 119.950 -0.452 0.000 2.128 77 F HA -0.098 4.430 4.527 0.001 0.000 0.295 77 F C 2.878 178.730 175.800 0.087 0.000 1.100 77 F CA 1.097 59.045 58.000 -0.087 0.000 1.260 77 F CB -0.361 38.541 39.000 -0.164 0.000 1.009 77 F HN 0.088 nan 8.300 nan 0.000 0.476 78 S N -1.037 114.777 115.700 0.190 0.000 2.370 78 S HA -0.223 4.247 4.470 0.001 0.000 0.226 78 S C 1.861 176.642 174.600 0.303 0.000 1.033 78 S CA 1.270 59.627 58.200 0.262 0.000 1.011 78 S CB -0.446 62.840 63.200 0.143 0.000 0.852 78 S HN 0.351 nan 8.310 nan 0.000 0.457 79 H N 0.779 119.945 119.070 0.160 0.000 2.289 79 H HA -0.050 4.506 4.556 0.001 0.000 0.296 79 H C 2.106 177.570 175.328 0.226 0.000 1.091 79 H CA 1.276 57.434 56.048 0.183 0.000 1.274 79 H CB -0.991 28.861 29.762 0.151 0.000 1.364 79 H HN 0.196 nan 8.280 nan 0.000 0.490 80 L N 0.719 122.180 121.223 0.397 0.000 1.970 80 L HA -0.157 4.183 4.340 0.001 0.000 0.212 80 L C 2.549 179.610 176.870 0.318 0.000 1.071 80 L CA 2.101 57.138 54.840 0.328 0.000 0.751 80 L CB -1.394 40.883 42.059 0.363 0.000 0.889 80 L HN 0.279 nan 8.230 nan 0.000 0.432 81 A N -1.644 121.405 122.820 0.382 0.000 1.971 81 A HA -0.320 4.000 4.320 0.001 0.000 0.222 81 A C 2.163 180.078 177.584 0.551 0.000 1.182 81 A CA 2.222 54.527 52.037 0.447 0.000 0.649 81 A CB -1.414 17.898 19.000 0.521 0.000 0.818 81 A HN 0.726 nan 8.150 nan 0.000 0.458 82 W N 0.072 121.475 121.300 0.171 0.000 2.443 82 W HA 0.012 4.672 4.660 0.001 0.000 0.296 82 W C 1.983 178.506 176.519 0.007 0.000 1.202 82 W CA 0.767 58.062 57.345 -0.083 0.000 1.312 82 W CB -0.680 28.469 29.460 -0.518 0.000 1.120 82 W HN 0.326 nan 8.180 nan 0.000 0.536 83 I N 1.132 121.791 120.570 0.150 0.000 2.194 83 I HA -0.393 3.777 4.170 0.001 0.000 0.246 83 I C 1.655 177.819 176.117 0.078 0.000 1.093 83 I CA 1.553 62.870 61.300 0.029 0.000 1.355 83 I CB -0.609 37.418 38.000 0.044 0.000 1.046 83 I HN -0.088 nan 8.210 nan 0.000 0.413 84 N N 0.123 118.917 118.700 0.157 0.000 2.521 84 N HA -0.011 4.729 4.740 0.001 0.000 0.188 84 N C 0.169 175.780 175.510 0.169 0.000 1.146 84 N CA 0.467 53.607 53.050 0.150 0.000 0.893 84 N CB -0.172 38.410 38.487 0.159 0.000 0.975 84 N HN 0.243 nan 8.380 nan 0.000 0.451 85 T N 2.890 117.574 114.554 0.216 0.000 2.780 85 T HA 0.272 4.623 4.350 0.001 0.000 0.294 85 T C -2.482 172.290 174.700 0.119 0.000 0.949 85 T CA -1.245 60.988 62.100 0.222 0.000 1.074 85 T CB 1.706 70.812 68.868 0.396 0.000 0.910 85 T HN -0.036 nan 8.240 nan 0.000 0.501 86 P HA 0.230 nan 4.420 nan 0.000 0.268 86 P C 0.761 178.091 177.300 0.051 0.000 1.204 86 P CA -0.359 62.778 63.100 0.061 0.000 0.768 86 P CB 0.681 32.418 31.700 0.061 0.000 0.842 87 R N 2.556 123.064 120.500 0.014 0.000 2.119 87 R HA -0.236 4.104 4.340 0.001 0.000 0.246 87 R C 2.053 178.373 176.300 0.034 0.000 1.146 87 R CA 1.594 57.693 56.100 -0.002 0.000 0.962 87 R CB -0.388 29.898 30.300 -0.022 0.000 0.863 87 R HN 0.512 nan 8.270 nan 0.000 0.442 88 K N 0.940 121.363 120.400 0.038 0.000 2.097 88 K HA -0.193 4.128 4.320 0.001 0.000 0.214 88 K C 0.281 176.922 176.600 0.068 0.000 1.052 88 K CA 1.895 58.210 56.287 0.046 0.000 0.932 88 K CB -0.136 32.389 32.500 0.042 0.000 0.716 88 K HN 0.336 nan 8.250 nan 0.000 0.455 89 N N -0.480 118.275 118.700 0.092 0.000 2.546 89 N HA 0.108 4.848 4.740 0.001 0.000 0.286 89 N C 0.548 176.169 175.510 0.186 0.000 1.259 89 N CA 0.637 53.760 53.050 0.122 0.000 0.939 89 N CB 1.165 39.724 38.487 0.120 0.000 1.243 89 N HN 0.435 nan 8.380 nan 0.000 0.511 90 G N -0.299 108.608 108.800 0.179 0.000 2.205 90 G HA2 -0.274 3.686 3.960 0.001 0.000 0.261 90 G HA3 -0.274 3.686 3.960 0.001 0.000 0.261 90 G C 0.576 175.658 174.900 0.304 0.000 0.980 90 G CA 0.108 45.365 45.100 0.261 0.000 0.632 90 G HN 0.657 nan 8.290 nan 0.000 0.533 91 G N -0.906 108.017 108.800 0.205 0.000 2.516 91 G HA2 0.539 4.499 3.960 0.001 0.000 0.276 91 G HA3 0.539 4.499 3.960 0.001 0.000 0.276 91 G C 1.156 175.819 174.900 -0.395 0.000 1.390 91 G CA 0.037 45.155 45.100 0.030 0.000 1.050 91 G HN 0.499 nan 8.290 nan 0.000 0.519 92 L N -0.273 120.592 121.223 -0.598 0.000 2.425 92 L HA 0.289 4.630 4.340 0.001 0.000 0.215 92 L C 1.791 178.504 176.870 -0.261 0.000 1.065 92 L CA 0.739 55.234 54.840 -0.575 0.000 0.842 92 L CB -0.599 41.002 42.059 -0.762 0.000 1.033 92 L HN 0.973 nan 8.230 nan 0.000 0.474 93 G N 0.070 108.784 108.800 -0.143 0.000 2.645 93 G HA2 -0.385 3.576 3.960 0.001 0.000 0.246 93 G HA3 -0.385 3.576 3.960 0.001 0.000 0.246 93 G C -0.250 174.642 174.900 -0.013 0.000 1.322 93 G CA 0.222 45.302 45.100 -0.035 0.000 0.898 93 G HN 0.503 nan 8.290 nan 0.000 0.573 94 H N -0.580 118.463 119.070 -0.046 0.000 3.115 94 H HA 0.407 4.963 4.556 0.001 0.000 0.324 94 H C 0.535 175.833 175.328 -0.049 0.000 1.007 94 H CA 1.367 57.394 56.048 -0.036 0.000 1.385 94 H CB 0.313 30.060 29.762 -0.024 0.000 1.351 94 H HN 0.719 nan 8.280 nan 0.000 0.592 95 M N 4.378 123.601 119.600 -0.627 0.000 2.321 95 M HA 0.287 4.767 4.480 0.001 0.000 0.315 95 M C -0.149 175.835 176.300 -0.527 0.000 1.052 95 M CA -0.259 54.771 55.300 -0.450 0.000 0.936 95 M CB 1.548 33.997 32.600 -0.251 0.000 1.639 95 M HN 0.692 nan 8.290 nan 0.000 0.433 96 N N 3.752 122.281 118.700 -0.285 0.000 2.280 96 N HA 0.246 4.986 4.740 0.001 0.000 0.192 96 N C -0.396 175.127 175.510 0.022 0.000 1.109 96 N CA 0.366 53.344 53.050 -0.118 0.000 0.855 96 N CB 0.172 38.641 38.487 -0.030 0.000 0.974 96 N HN 0.686 nan 8.380 nan 0.000 0.482 97 I N -2.184 118.380 120.570 -0.010 0.000 2.648 97 I HA 0.667 4.838 4.170 0.001 0.000 0.304 97 I C -0.001 176.098 176.117 -0.030 0.000 1.009 97 I CA -1.375 59.935 61.300 0.017 0.000 1.114 97 I CB 1.672 39.678 38.000 0.010 0.000 1.293 97 I HN -0.285 nan 8.210 nan 0.000 0.449 98 A N 4.935 127.749 122.820 -0.010 0.000 2.477 98 A HA 0.467 4.787 4.320 0.001 0.000 0.246 98 A C -0.516 177.006 177.584 -0.104 0.000 1.078 98 A CA -0.086 51.939 52.037 -0.020 0.000 0.770 98 A CB 0.110 19.137 19.000 0.045 0.000 1.011 98 A HN 0.601 nan 8.150 nan 0.000 0.494 99 L N 3.162 124.327 121.223 -0.097 0.000 2.283 99 L HA 0.354 4.695 4.340 0.001 0.000 0.281 99 L C -0.356 176.480 176.870 -0.056 0.000 1.033 99 L CA -0.210 54.512 54.840 -0.197 0.000 0.848 99 L CB 1.058 42.932 42.059 -0.307 0.000 1.226 99 L HN 0.701 nan 8.230 nan 0.000 0.429 100 L N 2.866 124.029 121.223 -0.100 0.000 2.305 100 L HA 0.454 4.794 4.340 0.001 0.000 0.281 100 L C 0.431 177.382 176.870 0.134 0.000 1.085 100 L CA 0.476 55.305 54.840 -0.017 0.000 0.813 100 L CB 1.464 43.413 42.059 -0.184 0.000 1.157 100 L HN 0.577 nan 8.230 nan 0.000 0.436 101 S N 2.856 118.622 115.700 0.110 0.000 2.489 101 S HA 0.253 4.724 4.470 0.001 0.000 0.277 101 S C -0.238 174.339 174.600 -0.039 0.000 1.230 101 S CA -0.528 57.664 58.200 -0.013 0.000 1.053 101 S CB 0.322 63.488 63.200 -0.056 0.000 0.955 101 S HN 0.700 nan 8.310 nan 0.000 0.488 102 D N 5.053 125.415 120.400 -0.063 0.000 2.863 102 D HA 0.193 4.834 4.640 0.001 0.000 0.323 102 D C 1.169 177.445 176.300 -0.040 0.000 1.286 102 D CA -0.284 53.692 54.000 -0.039 0.000 0.921 102 D CB -0.293 40.493 40.800 -0.023 0.000 1.024 102 D HN 0.561 nan 8.370 nan 0.000 0.505 103 L N 0.543 121.744 121.223 -0.037 0.000 2.083 103 L HA -0.140 4.200 4.340 0.001 0.000 0.209 103 L C 1.856 178.714 176.870 -0.020 0.000 1.083 103 L CA 1.760 56.578 54.840 -0.037 0.000 0.752 103 L CB -0.231 41.817 42.059 -0.018 0.000 0.899 103 L HN 0.364 nan 8.230 nan 0.000 0.433 104 T N -4.529 110.023 114.554 -0.003 0.000 3.148 104 T HA -0.035 4.315 4.350 0.001 0.000 0.253 104 T C 1.106 175.808 174.700 0.004 0.000 1.134 104 T CA 0.286 62.389 62.100 0.005 0.000 1.051 104 T CB 0.005 68.884 68.868 0.019 0.000 0.959 104 T HN 0.303 nan 8.240 nan 0.000 0.525 105 K N -0.570 119.828 120.400 -0.003 0.000 3.495 105 K HA -0.249 4.072 4.320 0.001 0.000 0.315 105 K C 1.538 178.147 176.600 0.015 0.000 1.301 105 K CA 1.096 57.382 56.287 -0.003 0.000 0.985 105 K CB -1.036 31.456 32.500 -0.013 0.000 1.244 105 K HN 0.259 nan 8.250 nan 0.000 0.433 106 Q N 0.289 120.108 119.800 0.031 0.000 2.119 106 Q HA 0.019 4.360 4.340 0.001 0.000 0.201 106 Q C 1.871 177.921 176.000 0.083 0.000 0.972 106 Q CA 1.455 57.288 55.803 0.049 0.000 0.847 106 Q CB 0.077 28.849 28.738 0.058 0.000 0.903 106 Q HN 0.558 nan 8.270 nan 0.000 0.433 107 I N -0.036 120.598 120.570 0.106 0.000 2.233 107 I HA -0.212 3.958 4.170 0.001 0.000 0.243 107 I C 2.099 178.336 176.117 0.200 0.000 1.093 107 I CA 0.853 62.263 61.300 0.183 0.000 1.380 107 I CB -0.230 37.838 38.000 0.113 0.000 1.067 107 I HN 0.009 nan 8.210 nan 0.000 0.413 108 S N 0.498 116.262 115.700 0.107 0.000 2.399 108 S HA -0.209 4.262 4.470 0.001 0.000 0.231 108 S C 2.002 176.535 174.600 -0.112 0.000 1.022 108 S CA 1.220 59.342 58.200 -0.129 0.000 0.983 108 S CB -0.402 62.741 63.200 -0.095 0.000 0.803 108 S HN 0.371 nan 8.310 nan 0.000 0.480 109 R N 1.371 121.856 120.500 -0.024 0.000 2.062 109 R HA -0.110 4.231 4.340 0.001 0.000 0.231 109 R C 1.356 177.642 176.300 -0.023 0.000 1.136 109 R CA 1.759 57.844 56.100 -0.025 0.000 0.948 109 R CB -0.272 30.023 30.300 -0.007 0.000 0.845 109 R HN 0.207 nan 8.270 nan 0.000 0.430 110 D N -0.564 119.845 120.400 0.015 0.000 2.218 110 D HA -0.158 4.482 4.640 0.001 0.000 0.204 110 D C 1.060 177.246 176.300 -0.190 0.000 0.976 110 D CA 1.174 55.146 54.000 -0.047 0.000 0.853 110 D CB -0.078 40.724 40.800 0.004 0.000 0.939 110 D HN 0.350 nan 8.370 nan 0.000 0.481 111 Y N -0.042 120.143 120.300 -0.193 0.000 2.490 111 Y HA 0.262 4.812 4.550 0.001 0.000 0.281 111 Y C 1.613 177.419 175.900 -0.157 0.000 1.174 111 Y CA 0.205 58.124 58.100 -0.301 0.000 1.295 111 Y CB 0.240 38.391 38.460 -0.514 0.000 1.062 111 Y HN -0.033 nan 8.280 nan 0.000 0.522 112 G N 0.861 109.631 108.800 -0.049 0.000 2.295 112 G HA2 -0.263 3.698 3.960 0.001 0.000 0.287 112 G HA3 -0.263 3.698 3.960 0.001 0.000 0.287 112 G C 0.573 175.450 174.900 -0.038 0.000 1.055 112 G CA 0.712 45.792 45.100 -0.034 0.000 0.922 112 G HN 0.640 nan 8.290 nan 0.000 0.503 113 V N -2.998 116.836 119.914 -0.132 0.000 3.346 113 V HA 0.645 4.765 4.120 0.001 0.000 0.309 113 V C 0.741 176.743 176.094 -0.154 0.000 1.457 113 V CA 0.269 62.468 62.300 -0.169 0.000 1.069 113 V CB 0.633 32.260 31.823 -0.327 0.000 0.944 113 V HN 0.692 nan 8.190 nan 0.000 0.449 114 L N 2.317 123.466 121.223 -0.123 0.000 2.283 114 L HA 0.543 4.884 4.340 0.001 0.000 0.287 114 L C -0.192 176.646 176.870 -0.053 0.000 1.073 114 L CA -0.369 54.419 54.840 -0.086 0.000 0.822 114 L CB 0.740 42.757 42.059 -0.070 0.000 1.186 114 L HN 0.163 nan 8.230 nan 0.000 0.436 115 L N 5.933 127.131 121.223 -0.043 0.000 2.565 115 L HA 0.110 4.451 4.340 0.001 0.000 0.275 115 L C 1.557 178.412 176.870 -0.026 0.000 1.137 115 L CA 0.677 55.501 54.840 -0.028 0.000 0.915 115 L CB -0.047 42.000 42.059 -0.020 0.000 1.232 115 L HN 0.673 nan 8.230 nan 0.000 0.473 116 E N 2.658 122.845 120.200 -0.022 0.000 2.150 116 E HA -0.131 4.219 4.350 0.001 0.000 0.193 116 E C 1.841 178.431 176.600 -0.016 0.000 0.985 116 E CA 1.040 57.428 56.400 -0.020 0.000 0.814 116 E CB 0.154 29.843 29.700 -0.017 0.000 0.752 116 E HN 0.877 nan 8.360 nan 0.000 0.466 117 G N 2.814 111.605 108.800 -0.014 0.000 2.739 117 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 117 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 117 G C -0.579 174.313 174.900 -0.013 0.000 1.298 117 G CA 1.137 46.230 45.100 -0.011 0.000 0.804 117 G HN 0.326 nan 8.290 nan 0.000 0.623 118 P HA 0.158 nan 4.420 nan 0.000 0.224 118 P C 1.020 178.307 177.300 -0.021 0.000 1.157 118 P CA 1.391 64.481 63.100 -0.016 0.000 0.799 118 P CB -0.009 31.682 31.700 -0.014 0.000 0.809 119 G N 0.332 109.118 108.800 -0.024 0.000 2.203 119 G HA2 -0.096 3.864 3.960 0.001 0.000 0.231 119 G HA3 -0.096 3.864 3.960 0.001 0.000 0.231 119 G C -0.277 174.601 174.900 -0.036 0.000 1.058 119 G CA 0.134 45.217 45.100 -0.028 0.000 0.781 119 G HN 0.568 nan 8.290 nan 0.000 0.496 120 L N -3.376 117.826 121.223 -0.036 0.000 2.403 120 L HA 1.001 5.341 4.340 0.001 0.000 0.253 120 L C 0.139 176.984 176.870 -0.042 0.000 1.045 120 L CA -0.898 53.916 54.840 -0.044 0.000 0.845 120 L CB 1.427 43.461 42.059 -0.043 0.000 1.447 120 L HN 0.811 nan 8.230 nan 0.000 0.411 121 A N 1.369 124.164 122.820 -0.043 0.000 2.302 121 A HA 0.659 4.980 4.320 0.001 0.000 0.285 121 A C -0.010 177.570 177.584 -0.007 0.000 1.105 121 A CA -0.623 51.388 52.037 -0.044 0.000 0.816 121 A CB 0.705 19.697 19.000 -0.014 0.000 1.067 121 A HN 0.732 nan 8.150 nan 0.000 0.489 122 L N 0.612 121.822 121.223 -0.021 0.000 2.479 122 L HA 0.284 4.624 4.340 0.001 0.000 0.248 122 L C 0.907 177.825 176.870 0.080 0.000 1.205 122 L CA -0.372 54.480 54.840 0.020 0.000 0.817 122 L CB 0.407 42.462 42.059 -0.005 0.000 1.162 122 L HN 0.719 nan 8.230 nan 0.000 0.486 123 R N 0.889 121.452 120.500 0.105 0.000 3.710 123 R HA 0.166 4.506 4.340 0.001 0.000 0.201 123 R C 0.048 176.431 176.300 0.139 0.000 1.641 123 R CA -0.291 55.912 56.100 0.172 0.000 1.390 123 R CB -0.301 30.096 30.300 0.162 0.000 1.341 123 R HN 0.663 nan 8.270 nan 0.000 0.728 124 G N 1.204 110.105 108.800 0.168 0.000 2.389 124 G HA2 0.509 4.470 3.960 0.001 0.000 0.317 124 G HA3 0.509 4.470 3.960 0.001 0.000 0.317 124 G C -1.101 173.900 174.900 0.168 0.000 1.137 124 G CA -0.515 44.620 45.100 0.058 0.000 0.870 124 G HN 0.351 nan 8.290 nan 0.000 0.496 125 L N 0.748 121.891 121.223 -0.133 0.000 2.431 125 L HA 0.753 5.094 4.340 0.001 0.000 0.266 125 L C -1.591 175.095 176.870 -0.305 0.000 0.978 125 L CA -0.919 53.918 54.840 -0.005 0.000 0.822 125 L CB 1.796 43.905 42.059 0.082 0.000 1.310 125 L HN 0.461 nan 8.230 nan 0.000 0.409 126 F N 4.824 124.867 119.950 0.155 0.000 2.540 126 F HA 0.540 5.067 4.527 0.001 0.000 0.317 126 F C -0.162 175.726 175.800 0.147 0.000 1.104 126 F CA -0.545 57.544 58.000 0.148 0.000 0.913 126 F CB 1.980 41.087 39.000 0.179 0.000 1.170 126 F HN 0.157 nan 8.300 nan 0.000 0.450 127 I N 4.864 125.638 120.570 0.340 0.000 2.328 127 I HA 0.378 4.549 4.170 0.001 0.000 0.287 127 I C -0.734 175.482 176.117 0.165 0.000 1.012 127 I CA -0.317 61.139 61.300 0.261 0.000 1.195 127 I CB 0.907 39.078 38.000 0.284 0.000 1.350 127 I HN 0.426 nan 8.210 nan 0.000 0.464 128 I N 5.789 126.438 120.570 0.132 0.000 2.378 128 I HA 0.217 4.387 4.170 0.001 0.000 0.291 128 I C -0.118 175.941 176.117 -0.097 0.000 0.992 128 I CA -0.762 60.562 61.300 0.040 0.000 1.154 128 I CB 1.404 39.449 38.000 0.075 0.000 1.315 128 I HN 0.542 nan 8.210 nan 0.000 0.448 129 D N 7.529 127.781 120.400 -0.247 0.000 2.377 129 D HA 0.187 4.828 4.640 0.001 0.000 0.245 129 D C -1.849 174.208 176.300 -0.404 0.000 1.196 129 D CA -2.097 51.530 54.000 -0.622 0.000 0.962 129 D CB 0.309 40.802 40.800 -0.512 0.000 1.127 129 D HN 0.179 nan 8.370 nan 0.000 0.471 130 P HA -0.203 nan 4.420 nan 0.000 0.219 130 P C 0.133 177.396 177.300 -0.063 0.000 1.145 130 P CA 1.394 64.391 63.100 -0.172 0.000 0.813 130 P CB -0.064 31.562 31.700 -0.124 0.000 0.771 131 N N -1.622 117.039 118.700 -0.064 0.000 2.336 131 N HA 0.226 4.966 4.740 0.001 0.000 0.189 131 N C 1.002 176.568 175.510 0.093 0.000 1.113 131 N CA 0.691 53.755 53.050 0.023 0.000 0.858 131 N CB -0.088 38.418 38.487 0.030 0.000 0.970 131 N HN 0.090 nan 8.380 nan 0.000 0.471 132 G N -0.054 108.775 108.800 0.048 0.000 2.149 132 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 132 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 132 G C -0.314 174.631 174.900 0.074 0.000 1.018 132 G CA -0.086 45.080 45.100 0.110 0.000 0.728 132 G HN 0.147 nan 8.290 nan 0.000 0.508 133 V N 1.392 121.267 119.914 -0.064 0.000 2.427 133 V HA 0.604 4.724 4.120 0.001 0.000 0.286 133 V C 0.839 176.876 176.094 -0.095 0.000 1.034 133 V CA -0.481 61.715 62.300 -0.173 0.000 0.893 133 V CB 1.524 33.202 31.823 -0.242 0.000 0.982 133 V HN 0.700 nan 8.190 nan 0.000 0.452 134 I N 4.573 125.113 120.570 -0.050 0.000 2.452 134 I HA 0.313 4.484 4.170 0.001 0.000 0.287 134 I C 0.867 176.957 176.117 -0.045 0.000 1.079 134 I CA 0.589 61.903 61.300 0.024 0.000 1.387 134 I CB 0.552 38.642 38.000 0.150 0.000 1.404 134 I HN 0.453 nan 8.210 nan 0.000 0.522 135 K N 4.880 125.202 120.400 -0.130 0.000 2.354 135 K HA 0.152 4.472 4.320 0.001 0.000 0.194 135 K C -0.139 176.376 176.600 -0.142 0.000 1.045 135 K CA 0.325 56.407 56.287 -0.342 0.000 1.026 135 K CB -0.193 31.696 32.500 -1.018 0.000 0.866 135 K HN 0.881 nan 8.250 nan 0.000 0.530 136 H N -0.231 118.797 119.070 -0.070 0.000 3.085 136 H HA 0.452 5.009 4.556 0.001 0.000 0.356 136 H C -1.877 173.494 175.328 0.071 0.000 1.178 136 H CA -1.127 54.970 56.048 0.081 0.000 1.214 136 H CB 1.085 30.973 29.762 0.210 0.000 1.881 136 H HN -0.071 nan 8.280 nan 0.000 0.538 137 L N 1.515 122.301 121.223 -0.728 0.000 2.431 137 L HA 0.808 5.149 4.340 0.001 0.000 0.266 137 L C -1.160 175.235 176.870 -0.792 0.000 0.978 137 L CA -0.647 53.745 54.840 -0.747 0.000 0.822 137 L CB 2.171 43.922 42.059 -0.514 0.000 1.310 137 L HN 0.492 nan 8.230 nan 0.000 0.409 138 S N 1.442 116.816 115.700 -0.543 0.000 2.503 138 S HA 0.909 5.379 4.470 0.001 0.000 0.301 138 S C -0.649 173.817 174.600 -0.223 0.000 1.087 138 S CA -0.670 57.387 58.200 -0.237 0.000 1.042 138 S CB 2.048 65.244 63.200 -0.007 0.000 1.043 138 S HN 0.527 nan 8.310 nan 0.000 0.489 139 V N 3.647 123.485 119.914 -0.128 0.000 2.569 139 V HA 0.460 4.580 4.120 0.001 0.000 0.301 139 V C -0.862 175.221 176.094 -0.019 0.000 1.044 139 V CA -0.958 61.295 62.300 -0.077 0.000 0.874 139 V CB 1.780 33.554 31.823 -0.082 0.000 1.002 139 V HN 0.760 nan 8.190 nan 0.000 0.424 140 N N 2.169 120.878 118.700 0.015 0.000 2.405 140 N HA 0.342 5.083 4.740 0.001 0.000 0.299 140 N C -0.495 175.037 175.510 0.036 0.000 1.075 140 N CA -0.595 52.474 53.050 0.031 0.000 0.884 140 N CB 1.770 40.289 38.487 0.053 0.000 1.194 140 N HN 0.734 nan 8.380 nan 0.000 0.491 141 D N 0.704 121.123 120.400 0.031 0.000 2.406 141 D HA -0.026 4.614 4.640 0.001 0.000 0.234 141 D C 1.546 177.876 176.300 0.050 0.000 1.196 141 D CA 0.039 54.059 54.000 0.033 0.000 0.881 141 D CB 0.842 41.659 40.800 0.028 0.000 1.205 141 D HN 0.372 nan 8.370 nan 0.000 0.453 142 L N 2.305 123.558 121.223 0.050 0.000 2.034 142 L HA -0.166 4.174 4.340 0.001 0.000 0.217 142 L C -0.549 176.367 176.870 0.077 0.000 1.077 142 L CA 1.216 56.094 54.840 0.064 0.000 0.769 142 L CB -1.429 40.660 42.059 0.050 0.000 0.890 142 L HN 0.549 nan 8.230 nan 0.000 0.435 143 P HA 0.107 nan 4.420 nan 0.000 0.256 143 P C -0.414 176.931 177.300 0.075 0.000 1.384 143 P CA 0.563 63.708 63.100 0.075 0.000 0.879 143 P CB 0.373 32.112 31.700 0.066 0.000 1.403 144 V N 0.101 120.060 119.914 0.074 0.000 2.483 144 V HA 0.561 4.682 4.120 0.001 0.000 0.297 144 V C 0.771 176.910 176.094 0.075 0.000 1.027 144 V CA -0.828 61.512 62.300 0.067 0.000 0.855 144 V CB 1.730 33.584 31.823 0.051 0.000 0.995 144 V HN 0.095 nan 8.190 nan 0.000 0.424 145 G N 3.677 112.518 108.800 0.070 0.000 2.503 145 G HA2 0.469 4.429 3.960 0.001 0.000 0.257 145 G HA3 0.469 4.429 3.960 0.001 0.000 0.257 145 G C -0.156 174.776 174.900 0.054 0.000 1.214 145 G CA -0.352 44.791 45.100 0.071 0.000 0.839 145 G HN 0.650 nan 8.290 nan 0.000 0.559 146 R N -0.121 120.416 120.500 0.061 0.000 2.615 146 R HA 0.377 4.717 4.340 0.001 0.000 0.270 146 R C 0.657 176.950 176.300 -0.012 0.000 1.081 146 R CA -0.136 55.992 56.100 0.046 0.000 1.154 146 R CB 0.947 31.300 30.300 0.088 0.000 1.063 146 R HN 0.495 nan 8.270 nan 0.000 0.519 147 S N 1.202 116.885 115.700 -0.029 0.000 2.416 147 S HA 0.089 4.559 4.470 0.001 0.000 0.287 147 S C 1.240 175.741 174.600 -0.166 0.000 1.139 147 S CA -0.814 57.335 58.200 -0.086 0.000 1.058 147 S CB 0.717 63.883 63.200 -0.057 0.000 0.967 147 S HN 0.431 nan 8.310 nan 0.000 0.495 148 V N 5.310 125.023 119.914 -0.335 0.000 2.392 148 V HA -0.091 4.029 4.120 0.001 0.000 0.249 148 V C 2.644 178.599 176.094 -0.232 0.000 1.059 148 V CA 1.664 63.620 62.300 -0.572 0.000 1.051 148 V CB -0.722 30.644 31.823 -0.761 0.000 0.658 148 V HN 0.735 nan 8.190 nan 0.000 0.455 149 E N 0.148 120.243 120.200 -0.175 0.000 2.058 149 E HA -0.248 4.102 4.350 0.001 0.000 0.194 149 E C 2.259 178.800 176.600 -0.098 0.000 0.997 149 E CA 1.687 58.009 56.400 -0.130 0.000 0.801 149 E CB -0.277 29.357 29.700 -0.110 0.000 0.746 149 E HN 0.682 nan 8.360 nan 0.000 0.450 150 E N 0.180 120.334 120.200 -0.076 0.000 2.077 150 E HA -0.120 4.230 4.350 0.001 0.000 0.193 150 E C 1.970 178.551 176.600 -0.031 0.000 0.989 150 E CA 1.915 58.283 56.400 -0.055 0.000 0.800 150 E CB -0.443 29.234 29.700 -0.039 0.000 0.746 150 E HN 0.141 nan 8.360 nan 0.000 0.452 151 T N 1.145 115.714 114.554 0.026 0.000 2.746 151 T HA -0.158 4.193 4.350 0.001 0.000 0.267 151 T C 1.726 176.545 174.700 0.198 0.000 1.039 151 T CA 1.286 63.470 62.100 0.140 0.000 1.142 151 T CB -0.427 68.612 68.868 0.286 0.000 0.866 151 T HN 0.161 nan 8.240 nan 0.000 0.444 152 L N 1.500 122.792 121.223 0.115 0.000 2.017 152 L HA -0.006 4.335 4.340 0.001 0.000 0.208 152 L C 2.530 179.316 176.870 -0.140 0.000 1.073 152 L CA 1.781 56.503 54.840 -0.196 0.000 0.745 152 L CB -0.597 41.114 42.059 -0.580 0.000 0.894 152 L HN 0.065 nan 8.230 nan 0.000 0.432 153 R N -0.646 119.786 120.500 -0.113 0.000 2.103 153 R HA -0.203 4.138 4.340 0.001 0.000 0.242 153 R C 2.339 178.582 176.300 -0.095 0.000 1.142 153 R CA 2.171 58.209 56.100 -0.104 0.000 0.960 153 R CB -0.455 29.785 30.300 -0.100 0.000 0.858 153 R HN 0.471 nan 8.270 nan 0.000 0.439 154 L N -0.009 121.170 121.223 -0.072 0.000 2.046 154 L HA -0.176 4.164 4.340 0.001 0.000 0.208 154 L C 2.461 179.377 176.870 0.076 0.000 1.077 154 L CA 0.984 55.778 54.840 -0.077 0.000 0.747 154 L CB -0.272 41.729 42.059 -0.097 0.000 0.896 154 L HN 0.076 nan 8.230 nan 0.000 0.432 155 V N -0.178 119.818 119.914 0.136 0.000 2.261 155 V HA -0.328 3.793 4.120 0.001 0.000 0.246 155 V C 2.463 178.549 176.094 -0.013 0.000 1.047 155 V CA 1.842 64.229 62.300 0.144 0.000 1.015 155 V CB -0.576 31.335 31.823 0.146 0.000 0.642 155 V HN 0.408 nan 8.190 nan 0.000 0.446 156 K N 0.271 120.638 120.400 -0.056 0.000 2.020 156 K HA -0.220 4.100 4.320 0.001 0.000 0.212 156 K C 2.347 178.952 176.600 0.008 0.000 1.050 156 K CA 1.698 57.953 56.287 -0.054 0.000 0.929 156 K CB -0.584 31.883 32.500 -0.055 0.000 0.714 156 K HN 0.470 nan 8.250 nan 0.000 0.443 157 A N 0.845 123.634 122.820 -0.053 0.000 1.917 157 A HA -0.193 4.127 4.320 0.001 0.000 0.219 157 A C 1.962 179.477 177.584 -0.116 0.000 1.182 157 A CA 1.602 53.554 52.037 -0.142 0.000 0.633 157 A CB -0.790 18.006 19.000 -0.340 0.000 0.819 157 A HN 0.239 nan 8.150 nan 0.000 0.448 158 F N -0.237 119.743 119.950 0.050 0.000 2.325 158 F HA -0.090 4.437 4.527 0.000 0.000 0.299 158 F C 2.664 178.551 175.800 0.143 0.000 1.090 158 F CA 1.527 59.597 58.000 0.117 0.000 1.392 158 F CB -0.396 38.722 39.000 0.198 0.000 1.053 158 F HN 0.303 nan 8.300 nan 0.000 0.521 159 Q N -0.969 118.952 119.800 0.201 0.000 2.049 159 Q HA -0.167 4.173 4.340 0.001 0.000 0.198 159 Q C 2.115 178.224 176.000 0.182 0.000 0.971 159 Q CA 1.389 57.275 55.803 0.138 0.000 0.833 159 Q CB -0.469 28.238 28.738 -0.052 0.000 0.896 159 Q HN 0.311 nan 8.270 nan 0.000 0.434 160 F N 0.913 120.866 119.950 0.006 0.000 2.032 160 F HA -0.296 4.232 4.527 0.001 0.000 0.297 160 F C 2.154 177.969 175.800 0.025 0.000 1.125 160 F CA 1.579 59.578 58.000 -0.002 0.000 1.202 160 F CB -0.838 38.138 39.000 -0.040 0.000 0.958 160 F HN -0.069 nan 8.300 nan 0.000 0.491 161 V N 0.054 120.189 119.914 0.368 0.000 3.186 161 V HA -0.195 3.926 4.120 0.001 0.000 0.270 161 V C 1.772 177.994 176.094 0.214 0.000 1.149 161 V CA 1.990 64.433 62.300 0.238 0.000 1.160 161 V CB -0.663 31.229 31.823 0.116 0.000 0.758 161 V HN 0.494 nan 8.190 nan 0.000 0.516 162 E N -0.612 119.722 120.200 0.224 0.000 2.465 162 E HA 0.460 4.811 4.350 0.001 0.000 0.195 162 E C 0.257 176.939 176.600 0.137 0.000 1.028 162 E CA 0.466 56.978 56.400 0.187 0.000 0.899 162 E CB 0.549 30.388 29.700 0.232 0.000 1.032 162 E HN 0.675 nan 8.360 nan 0.000 0.468 163 A N 0.000 122.891 122.820 0.119 0.000 2.254 163 A HA 0.000 4.320 4.320 0.001 0.000 0.244 163 A CA 0.000 52.073 52.037 0.061 0.000 0.836 163 A CB 0.000 19.016 19.000 0.026 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486