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 1ddu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.378 55.300 0.129 0.000 0.988 1 M CB 0.000 32.696 32.600 0.159 0.000 1.302 2 K N 0.908 121.365 120.400 0.096 0.000 2.103 2 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 2 K C 1.151 177.776 176.600 0.043 0.000 1.048 2 K CA 2.232 58.554 56.287 0.059 0.000 0.930 2 K CB -0.514 32.005 32.500 0.032 0.000 0.716 2 K HN 0.844 nan 8.250 nan 0.000 0.444 3 Q N 0.204 120.022 119.800 0.031 0.000 2.084 3 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 3 Q C 2.152 178.178 176.000 0.045 0.000 0.978 3 Q CA 1.878 57.668 55.803 -0.022 0.000 0.844 3 Q CB -0.602 28.016 28.738 -0.200 0.000 0.898 3 Q HN 0.528 nan 8.270 nan 0.000 0.426 4 Y N 0.347 120.647 120.300 -0.000 0.000 2.163 4 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 4 Y C 1.628 177.499 175.900 -0.048 0.000 1.136 4 Y CA 0.987 59.073 58.100 -0.023 0.000 1.147 4 Y CB -0.099 38.360 38.460 -0.001 0.000 0.987 4 Y HN 0.044 nan 8.280 nan 0.000 0.509 5 L N 0.810 122.045 121.223 0.021 0.000 2.131 5 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 5 L C 2.251 179.048 176.870 -0.122 0.000 1.092 5 L CA 1.820 56.625 54.840 -0.059 0.000 0.759 5 L CB -0.729 41.353 42.059 0.038 0.000 0.903 5 L HN 0.292 nan 8.230 nan 0.000 0.435 6 E N -1.027 119.121 120.200 -0.087 0.000 2.150 6 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 6 E C 2.097 178.609 176.600 -0.147 0.000 0.985 6 E CA 0.904 57.254 56.400 -0.085 0.000 0.814 6 E CB -0.149 29.528 29.700 -0.038 0.000 0.752 6 E HN 0.308 nan 8.360 nan 0.000 0.466 7 L N 0.482 121.572 121.223 -0.223 0.000 2.072 7 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 7 L C 2.102 178.778 176.870 -0.323 0.000 1.079 7 L CA 1.501 56.130 54.840 -0.352 0.000 0.752 7 L CB -0.197 41.617 42.059 -0.409 0.000 0.906 7 L HN 0.104 nan 8.230 nan 0.000 0.436 8 M N -1.023 118.364 119.600 -0.354 0.000 2.106 8 M HA -0.259 4.221 4.480 -0.000 0.000 0.259 8 M C 2.318 178.511 176.300 -0.179 0.000 1.068 8 M CA 1.980 57.116 55.300 -0.273 0.000 1.100 8 M CB -0.487 31.950 32.600 -0.271 0.000 1.351 8 M HN 0.361 nan 8.290 nan 0.000 0.404 9 Q N 0.649 120.356 119.800 -0.154 0.000 2.172 9 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 9 Q C 1.802 177.744 176.000 -0.095 0.000 0.964 9 Q CA 1.531 57.272 55.803 -0.102 0.000 0.855 9 Q CB -0.113 28.581 28.738 -0.073 0.000 0.918 9 Q HN 0.368 nan 8.270 nan 0.000 0.444 10 K N -1.081 119.242 120.400 -0.129 0.000 2.155 10 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 10 K C 1.659 178.196 176.600 -0.105 0.000 1.052 10 K CA 1.052 57.267 56.287 -0.119 0.000 0.948 10 K CB 0.172 32.564 32.500 -0.181 0.000 0.728 10 K HN 0.117 nan 8.250 nan 0.000 0.448 11 V N 1.592 121.432 119.914 -0.122 0.000 2.346 11 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 11 V C 2.277 178.339 176.094 -0.055 0.000 1.037 11 V CA 1.282 63.532 62.300 -0.082 0.000 1.029 11 V CB -0.264 31.504 31.823 -0.091 0.000 0.663 11 V HN 0.310 nan 8.190 nan 0.000 0.454 12 L N -0.137 121.048 121.223 -0.064 0.000 2.012 12 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 12 L C 2.427 179.287 176.870 -0.018 0.000 1.073 12 L CA 1.758 56.574 54.840 -0.040 0.000 0.748 12 L CB -0.757 41.265 42.059 -0.061 0.000 0.891 12 L HN 0.393 nan 8.230 nan 0.000 0.431 13 D N -0.000 120.385 120.400 -0.025 0.000 2.077 13 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 13 D C 2.031 178.325 176.300 -0.010 0.000 0.986 13 D CA 1.434 55.427 54.000 -0.012 0.000 0.829 13 D CB -0.077 40.714 40.800 -0.016 0.000 0.983 13 D HN 0.404 nan 8.370 nan 0.000 0.453 14 E N 0.474 120.664 120.200 -0.018 0.000 2.400 14 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 14 E C 1.145 177.743 176.600 -0.003 0.000 1.012 14 E CA -0.107 56.288 56.400 -0.009 0.000 0.875 14 E CB 0.255 29.948 29.700 -0.012 0.000 0.859 14 E HN 0.071 nan 8.360 nan 0.000 0.498 15 G N 1.199 109.994 108.800 -0.008 0.000 2.474 15 G HA2 0.026 3.986 3.960 -0.000 0.000 0.233 15 G HA3 0.026 3.986 3.960 -0.000 0.000 0.233 15 G C -0.136 174.766 174.900 0.003 0.000 1.278 15 G CA -0.059 45.041 45.100 -0.000 0.000 0.861 15 G HN -0.065 nan 8.290 nan 0.000 0.567 16 T N 1.167 115.724 114.554 0.006 0.000 2.902 16 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 16 T C 0.193 174.888 174.700 -0.008 0.000 1.009 16 T CA -0.240 61.861 62.100 0.001 0.000 1.051 16 T CB 1.597 70.467 68.868 0.003 0.000 0.999 16 T HN 0.561 nan 8.240 nan 0.000 0.474 17 Q N 2.103 121.897 119.800 -0.010 0.000 2.314 17 Q HA 0.327 4.667 4.340 -0.000 0.000 0.257 17 Q C -0.692 175.293 176.000 -0.024 0.000 0.975 17 Q CA -0.136 55.657 55.803 -0.017 0.000 0.933 17 Q CB 0.371 29.104 28.738 -0.009 0.000 1.195 17 Q HN 0.424 nan 8.270 nan 0.000 0.426 18 K N 2.471 122.847 120.400 -0.041 0.000 2.281 18 K HA 0.343 4.662 4.320 -0.000 0.000 0.242 18 K C -0.742 175.831 176.600 -0.045 0.000 0.971 18 K CA -0.935 55.323 56.287 -0.048 0.000 0.834 18 K CB 1.361 33.820 32.500 -0.069 0.000 1.181 18 K HN 0.510 nan 8.250 nan 0.000 0.435 19 N N 2.734 121.415 118.700 -0.032 0.000 2.437 19 N HA 0.025 4.765 4.740 -0.000 0.000 0.259 19 N C -1.325 174.175 175.510 -0.017 0.000 0.983 19 N CA -0.202 52.839 53.050 -0.015 0.000 0.937 19 N CB 0.823 39.308 38.487 -0.004 0.000 1.122 19 N HN 0.658 nan 8.380 nan 0.000 0.499 20 D N 2.744 123.140 120.400 -0.006 0.000 2.387 20 D HA 0.122 4.762 4.640 -0.000 0.000 0.255 20 D C 1.144 177.475 176.300 0.052 0.000 1.081 20 D CA -0.478 53.526 54.000 0.006 0.000 0.994 20 D CB 1.288 42.081 40.800 -0.013 0.000 1.127 20 D HN 0.628 nan 8.370 nan 0.000 0.513 21 R N -0.928 119.611 120.500 0.065 0.000 2.261 21 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 21 R C 1.520 177.872 176.300 0.085 0.000 1.141 21 R CA 1.962 58.108 56.100 0.076 0.000 1.001 21 R CB -1.100 29.255 30.300 0.092 0.000 0.866 21 R HN 0.558 nan 8.270 nan 0.000 0.468 22 T N -4.136 110.480 114.554 0.104 0.000 3.065 22 T HA 0.277 4.627 4.350 -0.000 0.000 0.252 22 T C 1.498 176.232 174.700 0.057 0.000 1.099 22 T CA 0.233 62.382 62.100 0.081 0.000 1.063 22 T CB 0.514 69.431 68.868 0.081 0.000 0.948 22 T HN 0.491 nan 8.240 nan 0.000 0.506 23 G N 0.681 109.519 108.800 0.062 0.000 2.179 23 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 23 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 23 G C 0.883 175.814 174.900 0.051 0.000 0.977 23 G CA 0.643 45.770 45.100 0.045 0.000 0.641 23 G HN 0.576 nan 8.290 nan 0.000 0.533 24 T N 0.080 114.684 114.554 0.084 0.000 2.978 24 T HA 0.436 4.786 4.350 -0.000 0.000 0.262 24 T C 1.648 176.409 174.700 0.101 0.000 1.063 24 T CA 1.555 63.710 62.100 0.093 0.000 1.140 24 T CB 0.021 68.963 68.868 0.122 0.000 0.886 24 T HN 2.216 nan 8.240 nan 0.000 0.470 25 G N 0.373 109.230 108.800 0.094 0.000 2.785 25 G HA2 0.061 4.021 3.960 -0.000 0.000 0.686 25 G HA3 0.061 4.021 3.960 -0.000 0.000 0.686 25 G C -0.516 174.377 174.900 -0.011 0.000 1.155 25 G CA -0.517 44.599 45.100 0.028 0.000 0.760 25 G HN 0.385 nan 8.290 nan 0.000 0.624 26 T N 1.336 115.829 114.554 -0.101 0.000 2.916 26 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 26 T C -0.069 174.572 174.700 -0.099 0.000 1.119 26 T CA -0.620 61.359 62.100 -0.201 0.000 1.008 26 T CB 1.236 69.838 68.868 -0.444 0.000 1.129 26 T HN 0.689 nan 8.240 nan 0.000 0.480 27 L N 2.967 124.153 121.223 -0.061 0.000 2.257 27 L HA 0.625 4.964 4.340 -0.000 0.000 0.290 27 L C 0.054 176.927 176.870 0.004 0.000 1.044 27 L CA -0.362 54.465 54.840 -0.020 0.000 0.810 27 L CB 1.411 43.466 42.059 -0.007 0.000 1.193 27 L HN 0.492 nan 8.230 nan 0.000 0.425 28 S N 4.820 120.526 115.700 0.011 0.000 2.521 28 S HA 0.770 5.240 4.470 -0.000 0.000 0.295 28 S C -0.529 174.108 174.600 0.060 0.000 1.098 28 S CA -0.674 57.557 58.200 0.052 0.000 0.999 28 S CB 1.232 64.448 63.200 0.027 0.000 1.034 28 S HN 0.481 nan 8.310 nan 0.000 0.483 29 I N 0.490 121.114 120.570 0.091 0.000 3.170 29 I HA 0.782 4.952 4.170 -0.000 0.000 0.312 29 I C -1.527 174.720 176.117 0.216 0.000 1.085 29 I CA -1.124 60.242 61.300 0.109 0.000 0.999 29 I CB 1.730 39.761 38.000 0.051 0.000 1.233 29 I HN 0.569 nan 8.210 nan 0.000 0.467 30 F N 1.913 121.877 119.950 0.024 0.000 2.507 30 F HA 0.738 5.265 4.527 -0.000 0.000 0.328 30 F C 0.187 176.001 175.800 0.023 0.000 1.136 30 F CA -0.515 57.498 58.000 0.023 0.000 0.930 30 F CB 1.241 40.250 39.000 0.014 0.000 1.166 30 F HN 0.923 nan 8.300 nan 0.000 0.436 31 G N 4.153 112.697 108.800 -0.428 0.000 3.439 31 G HA2 0.134 4.094 3.960 -0.000 0.000 0.684 31 G HA3 0.134 4.094 3.960 -0.000 0.000 0.684 31 G C -1.744 173.097 174.900 -0.099 0.000 1.005 31 G CA -0.301 44.536 45.100 -0.439 0.000 0.837 31 G HN 1.379 nan 8.290 nan 0.000 0.470 32 H N 0.735 119.679 119.070 -0.210 0.000 3.123 32 H HA 0.692 5.248 4.556 -0.000 0.000 0.346 32 H C -0.728 174.568 175.328 -0.054 0.000 1.138 32 H CA -0.254 55.761 56.048 -0.055 0.000 1.273 32 H CB 1.808 31.636 29.762 0.109 0.000 1.926 32 H HN 0.785 nan 8.280 nan 0.000 0.524 33 Q N 5.021 124.467 119.800 -0.589 0.000 2.375 33 Q HA 0.591 4.931 4.340 -0.000 0.000 0.271 33 Q C -1.494 174.288 176.000 -0.363 0.000 1.074 33 Q CA -1.050 54.540 55.803 -0.356 0.000 0.808 33 Q CB 1.843 30.397 28.738 -0.308 0.000 1.327 33 Q HN 0.706 nan 8.270 nan 0.000 0.441 34 M N 2.935 122.481 119.600 -0.090 0.000 2.327 34 M HA 0.498 4.978 4.480 -0.000 0.000 0.298 34 M C -0.883 175.249 176.300 -0.279 0.000 1.065 34 M CA -0.642 54.542 55.300 -0.195 0.000 0.916 34 M CB 2.655 35.189 32.600 -0.110 0.000 1.630 34 M HN 0.525 nan 8.290 nan 0.000 0.442 35 R N 2.198 122.458 120.500 -0.401 0.000 2.514 35 R HA 0.706 5.046 4.340 -0.000 0.000 0.301 35 R C -1.989 174.065 176.300 -0.411 0.000 0.962 35 R CA -0.291 55.639 56.100 -0.282 0.000 0.882 35 R CB 1.213 31.401 30.300 -0.187 0.000 1.143 35 R HN 0.576 nan 8.270 nan 0.000 0.452 36 F N 2.857 122.826 119.950 0.032 0.000 2.460 36 F HA 0.295 4.821 4.527 -0.000 0.000 0.341 36 F C 0.288 176.138 175.800 0.084 0.000 1.130 36 F CA -0.930 57.119 58.000 0.082 0.000 0.962 36 F CB 1.656 40.755 39.000 0.166 0.000 1.171 36 F HN 0.409 nan 8.300 nan 0.000 0.436 37 N N 3.870 122.692 118.700 0.203 0.000 2.415 37 N HA 0.082 4.822 4.740 -0.000 0.000 0.246 37 N C 0.478 176.093 175.510 0.175 0.000 1.078 37 N CA -0.156 52.988 53.050 0.156 0.000 0.942 37 N CB 0.877 39.422 38.487 0.096 0.000 1.140 37 N HN 0.557 nan 8.380 nan 0.000 0.501 38 L N 3.094 124.422 121.223 0.176 0.000 2.633 38 L HA 0.012 4.352 4.340 -0.000 0.000 0.235 38 L C 2.077 179.046 176.870 0.165 0.000 1.163 38 L CA 0.853 55.797 54.840 0.175 0.000 0.859 38 L CB -0.551 41.599 42.059 0.151 0.000 0.973 38 L HN 0.565 nan 8.230 nan 0.000 0.451 39 Q N -0.658 119.218 119.800 0.127 0.000 2.163 39 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 39 Q C 1.129 177.194 176.000 0.110 0.000 0.954 39 Q CA 0.868 56.737 55.803 0.111 0.000 0.851 39 Q CB 0.006 28.794 28.738 0.084 0.000 0.928 39 Q HN 0.447 nan 8.270 nan 0.000 0.459 40 D N 0.439 120.903 120.400 0.108 0.000 2.392 40 D HA 0.123 4.763 4.640 -0.000 0.000 0.228 40 D C 0.686 177.052 176.300 0.110 0.000 1.003 40 D CA 0.921 54.981 54.000 0.099 0.000 0.917 40 D CB 0.123 40.980 40.800 0.095 0.000 0.890 40 D HN 0.308 nan 8.370 nan 0.000 0.532 41 G N -0.376 108.504 108.800 0.134 0.000 2.340 41 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.527 41 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.527 41 G C -1.391 173.614 174.900 0.174 0.000 1.381 41 G CA -1.189 43.996 45.100 0.143 0.000 1.001 41 G HN 0.014 nan 8.290 nan 0.000 0.626 42 F N 3.116 123.052 119.950 -0.023 0.000 2.467 42 F HA 0.545 5.072 4.527 -0.000 0.000 0.362 42 F C -1.151 174.583 175.800 -0.109 0.000 1.090 42 F CA -2.078 55.864 58.000 -0.097 0.000 1.202 42 F CB 1.393 40.271 39.000 -0.203 0.000 1.113 42 F HN 0.201 nan 8.300 nan 0.000 0.541 43 P HA 0.057 nan 4.420 nan 0.000 0.230 43 P C -0.858 176.100 177.300 -0.570 0.000 1.791 43 P CA 0.042 62.835 63.100 -0.511 0.000 1.020 43 P CB 0.153 31.425 31.700 -0.713 0.000 1.977 44 L N 3.630 124.673 121.223 -0.299 0.000 2.309 44 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 44 L C 0.157 176.948 176.870 -0.132 0.000 1.036 44 L CA -0.932 53.768 54.840 -0.232 0.000 0.806 44 L CB 1.831 43.787 42.059 -0.171 0.000 1.220 44 L HN 0.015 nan 8.230 nan 0.000 0.429 45 V N 1.794 121.596 119.914 -0.187 0.000 2.843 45 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 45 V C 0.933 177.071 176.094 0.072 0.000 1.065 45 V CA 0.514 62.733 62.300 -0.135 0.000 1.116 45 V CB 0.597 32.222 31.823 -0.330 0.000 0.968 45 V HN 0.992 nan 8.190 nan 0.000 0.487 46 T N -1.579 113.015 114.554 0.066 0.000 2.971 46 T HA 0.005 4.355 4.350 -0.000 0.000 0.252 46 T C 1.262 176.039 174.700 0.128 0.000 1.022 46 T CA 0.631 62.790 62.100 0.098 0.000 0.980 46 T CB -0.365 68.566 68.868 0.104 0.000 1.044 46 T HN 0.952 nan 8.240 nan 0.000 0.501 47 T N 0.329 114.916 114.554 0.055 0.000 3.148 47 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 47 T C 0.321 175.002 174.700 -0.031 0.000 1.134 47 T CA -0.195 61.876 62.100 -0.048 0.000 1.051 47 T CB -0.514 68.285 68.868 -0.115 0.000 0.959 47 T HN 0.760 nan 8.240 nan 0.000 0.525 48 K N 0.140 120.538 120.400 -0.004 0.000 2.572 48 K HA 0.354 4.674 4.320 -0.000 0.000 0.263 48 K C -1.391 175.187 176.600 -0.038 0.000 0.932 48 K CA -0.942 55.338 56.287 -0.012 0.000 0.838 48 K CB 1.603 34.066 32.500 -0.061 0.000 1.366 48 K HN -0.061 nan 8.250 nan 0.000 0.425 49 R N 3.079 123.560 120.500 -0.032 0.000 2.343 49 R HA 0.175 4.515 4.340 -0.000 0.000 0.326 49 R C -0.943 175.218 176.300 -0.232 0.000 1.055 49 R CA -0.145 55.929 56.100 -0.044 0.000 0.961 49 R CB -0.072 30.231 30.300 0.005 0.000 0.978 49 R HN 0.622 nan 8.270 nan 0.000 0.443 50 C N 3.807 123.013 119.300 -0.156 0.000 2.370 50 C HA 0.333 4.793 4.460 -0.000 0.000 0.354 50 C C -0.399 174.403 174.990 -0.313 0.000 1.218 50 C CA -0.739 58.035 59.018 -0.407 0.000 2.154 50 C CB 0.478 28.067 27.740 -0.252 0.000 2.391 50 C HN 0.806 nan 8.230 nan 0.000 0.540 51 H N 2.040 121.115 119.070 0.008 0.000 2.623 51 H HA 0.319 4.875 4.556 -0.000 0.000 0.299 51 H C 0.400 175.681 175.328 -0.078 0.000 1.052 51 H CA -0.680 55.375 56.048 0.013 0.000 1.231 51 H CB 0.374 30.173 29.762 0.062 0.000 1.389 51 H HN 0.467 nan 8.280 nan 0.000 0.469 52 L N 2.460 123.661 121.223 -0.036 0.000 2.478 52 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 52 L C 2.405 179.269 176.870 -0.010 0.000 1.140 52 L CA 0.881 55.635 54.840 -0.143 0.000 0.842 52 L CB -0.234 41.683 42.059 -0.238 0.000 0.953 52 L HN 0.540 nan 8.230 nan 0.000 0.452 53 R N -1.486 119.119 120.500 0.175 0.000 2.115 53 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 53 R C 1.861 178.355 176.300 0.325 0.000 1.111 53 R CA 2.023 58.359 56.100 0.392 0.000 0.976 53 R CB -0.864 29.629 30.300 0.322 0.000 0.870 53 R HN 0.201 nan 8.270 nan 0.000 0.445 54 S N 0.013 115.836 115.700 0.204 0.000 2.439 54 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 54 S C 1.747 176.458 174.600 0.184 0.000 1.029 54 S CA 0.742 59.094 58.200 0.254 0.000 0.946 54 S CB -0.120 63.300 63.200 0.366 0.000 0.797 54 S HN 0.264 nan 8.310 nan 0.000 0.504 55 I N 1.393 121.837 120.570 -0.210 0.000 2.226 55 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 55 I C 2.188 178.174 176.117 -0.218 0.000 1.100 55 I CA 1.080 62.073 61.300 -0.513 0.000 1.374 55 I CB -0.136 37.442 38.000 -0.704 0.000 1.057 55 I HN 0.302 nan 8.210 nan 0.000 0.413 56 I N 0.089 120.569 120.570 -0.150 0.000 2.703 56 I HA -0.200 3.970 4.170 -0.000 0.000 0.259 56 I C 2.253 178.366 176.117 -0.007 0.000 1.151 56 I CA 1.715 62.906 61.300 -0.182 0.000 1.470 56 I CB -0.541 37.275 38.000 -0.307 0.000 1.112 56 I HN 0.254 nan 8.210 nan 0.000 0.437 57 H N 0.471 119.650 119.070 0.182 0.000 2.428 57 H HA -0.095 4.461 4.556 -0.000 0.000 0.296 57 H C 2.111 177.620 175.328 0.301 0.000 1.062 57 H CA 1.583 57.796 56.048 0.275 0.000 1.350 57 H CB 0.216 30.051 29.762 0.122 0.000 1.403 57 H HN 0.370 nan 8.280 nan 0.000 0.533 58 E N 0.467 120.815 120.200 0.248 0.000 2.072 58 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 58 E C 1.881 178.317 176.600 -0.273 0.000 0.985 58 E CA 0.642 57.096 56.400 0.091 0.000 0.801 58 E CB 0.020 29.761 29.700 0.069 0.000 0.750 58 E HN 0.276 nan 8.360 nan 0.000 0.452 59 L N 1.056 122.157 121.223 -0.203 0.000 2.141 59 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 59 L C 2.058 178.987 176.870 0.099 0.000 1.094 59 L CA 1.369 56.151 54.840 -0.097 0.000 0.763 59 L CB -0.287 41.730 42.059 -0.070 0.000 0.908 59 L HN 0.178 nan 8.230 nan 0.000 0.437 60 L N -2.639 118.673 121.223 0.147 0.000 2.240 60 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 60 L C 2.261 179.220 176.870 0.148 0.000 1.106 60 L CA 0.789 55.752 54.840 0.205 0.000 0.793 60 L CB -0.735 41.493 42.059 0.281 0.000 0.927 60 L HN 0.455 nan 8.230 nan 0.000 0.446 61 W N 1.010 122.282 121.300 -0.047 0.000 2.381 61 W HA -0.160 4.501 4.660 0.001 0.000 0.301 61 W C 2.213 178.743 176.519 0.019 0.000 1.205 61 W CA 1.064 58.324 57.345 -0.142 0.000 1.285 61 W CB -0.293 29.192 29.460 0.042 0.000 1.133 61 W HN -0.027 nan 8.180 nan 0.000 0.521 62 F N 0.668 120.496 119.950 -0.204 0.000 2.095 62 F HA -0.185 4.342 4.527 0.000 0.000 0.298 62 F C 2.256 177.952 175.800 -0.174 0.000 1.104 62 F CA 1.337 59.059 58.000 -0.463 0.000 1.232 62 F CB -1.612 37.036 39.000 -0.588 0.000 0.987 62 F HN -0.144 nan 8.300 nan 0.000 0.475 63 L N -0.626 120.789 121.223 0.321 0.000 2.362 63 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 63 L C 2.130 179.194 176.870 0.323 0.000 1.134 63 L CA 0.572 55.686 54.840 0.456 0.000 0.807 63 L CB -0.485 41.856 42.059 0.470 0.000 0.927 63 L HN 0.069 nan 8.230 nan 0.000 0.447 64 Q N -0.012 119.850 119.800 0.103 0.000 2.331 64 Q HA 0.101 4.441 4.340 -0.000 0.000 0.203 64 Q C 1.606 177.543 176.000 -0.105 0.000 0.944 64 Q CA 0.791 56.581 55.803 -0.021 0.000 0.892 64 Q CB -0.043 28.634 28.738 -0.101 0.000 0.983 64 Q HN 0.450 nan 8.270 nan 0.000 0.482 65 G N 1.405 110.125 108.800 -0.134 0.000 2.149 65 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 65 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 65 G C -0.535 174.224 174.900 -0.235 0.000 1.018 65 G CA 0.290 45.293 45.100 -0.162 0.000 0.728 65 G HN 0.348 nan 8.290 nan 0.000 0.508 66 D N -0.230 119.949 120.400 -0.369 0.000 2.177 66 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 66 D C 1.419 177.375 176.300 -0.573 0.000 1.063 66 D CA 0.399 54.194 54.000 -0.342 0.000 0.867 66 D CB 1.010 41.675 40.800 -0.225 0.000 1.168 66 D HN 0.237 nan 8.370 nan 0.000 0.445 67 T N -0.004 114.411 114.554 -0.232 0.000 3.200 67 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 67 T C 0.244 175.050 174.700 0.177 0.000 1.009 67 T CA -0.717 61.280 62.100 -0.171 0.000 0.907 67 T CB -0.244 68.510 68.868 -0.190 0.000 1.120 67 T HN 0.249 nan 8.240 nan 0.000 0.534 68 N N 1.724 120.629 118.700 0.342 0.000 2.362 68 N HA 0.271 5.011 4.740 -0.000 0.000 0.298 68 N C 0.846 176.527 175.510 0.285 0.000 1.048 68 N CA -0.572 52.635 53.050 0.261 0.000 0.858 68 N CB 1.736 40.314 38.487 0.151 0.000 1.218 68 N HN 0.181 nan 8.380 nan 0.000 0.488 69 I N 2.061 122.632 120.570 0.001 0.000 3.241 69 I HA 0.053 4.223 4.170 -0.000 0.000 0.280 69 I C 1.884 177.787 176.117 -0.357 0.000 1.320 69 I CA 0.460 61.566 61.300 -0.325 0.000 1.413 69 I CB -1.294 36.452 38.000 -0.422 0.000 1.060 69 I HN 0.472 nan 8.210 nan 0.000 0.500 70 A N 1.519 124.277 122.820 -0.104 0.000 1.859 70 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 70 A C 2.386 179.977 177.584 0.012 0.000 1.198 70 A CA 2.235 54.261 52.037 -0.019 0.000 0.629 70 A CB -1.582 17.461 19.000 0.072 0.000 0.830 70 A HN 0.654 nan 8.150 nan 0.000 0.446 71 Y N 0.588 120.871 120.300 -0.029 0.000 2.193 71 Y HA -0.189 4.361 4.550 0.000 0.000 0.285 71 Y C 1.839 177.660 175.900 -0.131 0.000 1.166 71 Y CA 2.017 60.110 58.100 -0.012 0.000 1.181 71 Y CB -0.305 38.235 38.460 0.133 0.000 0.976 71 Y HN 0.221 nan 8.280 nan 0.000 0.520 72 L N -0.869 120.169 121.223 -0.309 0.000 2.291 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 72 L C 2.095 178.821 176.870 -0.240 0.000 1.120 72 L CA 1.204 55.790 54.840 -0.423 0.000 0.799 72 L CB -0.578 41.170 42.059 -0.517 0.000 0.925 72 L HN 0.396 nan 8.230 nan 0.000 0.446 73 H N -0.546 118.388 119.070 -0.227 0.000 2.448 73 H HA -0.041 4.515 4.556 0.000 0.000 0.292 73 H C 1.842 177.048 175.328 -0.203 0.000 1.035 73 H CA 0.433 56.377 56.048 -0.174 0.000 1.349 73 H CB 0.465 30.167 29.762 -0.100 0.000 1.425 73 H HN 0.346 nan 8.280 nan 0.000 0.539 74 E N 0.814 120.953 120.200 -0.101 0.000 2.204 74 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 74 E C 0.489 176.920 176.600 -0.280 0.000 0.990 74 E CA 0.911 57.214 56.400 -0.162 0.000 0.821 74 E CB -0.027 29.584 29.700 -0.148 0.000 0.750 74 E HN 0.523 nan 8.360 nan 0.000 0.477 75 N N 0.316 118.745 118.700 -0.452 0.000 2.321 75 N HA 0.133 4.873 4.740 -0.000 0.000 0.242 75 N C -0.816 174.408 175.510 -0.476 0.000 1.141 75 N CA -0.108 52.571 53.050 -0.619 0.000 0.864 75 N CB 0.424 38.157 38.487 -1.257 0.000 1.100 75 N HN 0.087 nan 8.380 nan 0.000 0.510 76 N N -0.564 117.969 118.700 -0.278 0.000 2.681 76 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 76 N C -0.853 174.573 175.510 -0.140 0.000 1.133 76 N CA 0.391 53.331 53.050 -0.183 0.000 0.732 76 N CB -0.591 37.797 38.487 -0.166 0.000 1.107 76 N HN 0.144 nan 8.380 nan 0.000 0.559 77 V N -0.138 119.689 119.914 -0.146 0.000 2.350 77 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 77 V C 0.883 176.986 176.094 0.016 0.000 1.028 77 V CA 0.147 62.411 62.300 -0.059 0.000 0.860 77 V CB 1.708 33.497 31.823 -0.057 0.000 0.990 77 V HN 0.126 nan 8.190 nan 0.000 0.453 78 T N 6.801 121.373 114.554 0.029 0.000 3.145 78 T HA 0.189 4.539 4.350 -0.000 0.000 0.255 78 T C 1.570 176.303 174.700 0.055 0.000 1.039 78 T CA 0.648 62.787 62.100 0.065 0.000 0.928 78 T CB -0.460 68.416 68.868 0.013 0.000 1.029 78 T HN 0.794 nan 8.240 nan 0.000 0.554 79 I N -2.803 117.771 120.570 0.006 0.000 2.700 79 I HA -0.000 4.170 4.170 -0.000 0.000 0.261 79 I C 1.311 177.331 176.117 -0.161 0.000 1.219 79 I CA 1.240 62.464 61.300 -0.127 0.000 1.463 79 I CB -0.266 37.565 38.000 -0.281 0.000 1.092 79 I HN 0.274 nan 8.210 nan 0.000 0.452 80 W N 1.335 122.698 121.300 0.105 0.000 2.846 80 W HA 0.229 4.889 4.660 0.000 0.000 0.391 80 W C 1.306 177.956 176.519 0.219 0.000 1.011 80 W CA -0.560 56.911 57.345 0.211 0.000 1.832 80 W CB 0.232 29.727 29.460 0.058 0.000 1.151 80 W HN 0.042 nan 8.180 nan 0.000 0.582 81 D N 1.111 121.695 120.400 0.305 0.000 2.084 81 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 81 D C 2.274 178.642 176.300 0.114 0.000 0.990 81 D CA 1.741 55.866 54.000 0.208 0.000 0.826 81 D CB -0.160 40.731 40.800 0.151 0.000 0.971 81 D HN 0.179 nan 8.370 nan 0.000 0.453 82 E N 0.003 120.171 120.200 -0.054 0.000 2.515 82 E HA -0.166 4.184 4.350 -0.000 0.000 0.201 82 E C 1.016 177.398 176.600 -0.363 0.000 1.071 82 E CA 0.561 56.792 56.400 -0.281 0.000 0.880 82 E CB -0.356 29.026 29.700 -0.530 0.000 0.828 82 E HN 0.558 nan 8.360 nan 0.000 0.540 83 W N 0.817 122.223 121.300 0.176 0.000 3.058 83 W HA 0.464 5.124 4.660 0.000 0.000 0.306 83 W C 0.749 177.378 176.519 0.184 0.000 1.188 83 W CA -0.206 57.264 57.345 0.209 0.000 1.651 83 W CB 0.352 30.022 29.460 0.350 0.000 1.051 83 W HN 0.002 nan 8.180 nan 0.000 0.592 84 A N 1.900 124.920 122.820 0.334 0.000 2.304 84 A HA 0.286 4.606 4.320 -0.000 0.000 0.271 84 A C 0.398 178.062 177.584 0.133 0.000 1.091 84 A CA -0.104 52.060 52.037 0.213 0.000 0.812 84 A CB 0.294 19.395 19.000 0.167 0.000 1.056 84 A HN 0.138 nan 8.150 nan 0.000 0.489 85 D N -0.374 120.085 120.400 0.099 0.000 2.425 85 D HA 0.023 4.663 4.640 -0.000 0.000 0.274 85 D C 0.667 177.002 176.300 0.058 0.000 1.242 85 D CA -0.033 54.008 54.000 0.069 0.000 1.060 85 D CB 0.032 40.865 40.800 0.054 0.000 1.112 85 D HN 0.606 nan 8.370 nan 0.000 0.561 86 E N -1.453 118.773 120.200 0.043 0.000 2.482 86 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 86 E C 0.271 176.895 176.600 0.040 0.000 1.047 86 E CA 0.263 56.686 56.400 0.039 0.000 0.869 86 E CB -0.097 29.620 29.700 0.027 0.000 0.836 86 E HN 0.336 nan 8.360 nan 0.000 0.520 87 N N -1.211 117.514 118.700 0.041 0.000 2.205 87 N HA 0.144 4.883 4.740 -0.000 0.000 0.201 87 N C 0.688 176.225 175.510 0.045 0.000 1.128 87 N CA 0.613 53.686 53.050 0.039 0.000 0.867 87 N CB 1.517 40.023 38.487 0.031 0.000 0.996 87 N HN 0.194 nan 8.380 nan 0.000 0.503 88 G N -0.052 108.779 108.800 0.052 0.000 2.217 88 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 88 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 88 G C -0.642 174.290 174.900 0.054 0.000 0.990 88 G CA -0.174 44.953 45.100 0.044 0.000 0.627 88 G HN 0.297 nan 8.290 nan 0.000 0.522 89 D N 0.393 120.826 120.400 0.055 0.000 2.389 89 D HA 0.405 5.045 4.640 -0.000 0.000 0.247 89 D C 1.292 177.627 176.300 0.058 0.000 1.128 89 D CA -0.021 54.010 54.000 0.051 0.000 0.884 89 D CB 1.398 42.215 40.800 0.028 0.000 1.194 89 D HN 0.204 nan 8.370 nan 0.000 0.441 90 L N 1.279 122.525 121.223 0.039 0.000 2.667 90 L HA 0.221 4.561 4.340 -0.000 0.000 0.232 90 L C 1.380 178.229 176.870 -0.035 0.000 1.138 90 L CA 0.039 54.892 54.840 0.021 0.000 0.921 90 L CB -0.179 41.851 42.059 -0.048 0.000 1.180 90 L HN 0.683 nan 8.230 nan 0.000 0.487 91 G N 1.425 110.200 108.800 -0.043 0.000 2.693 91 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 91 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 91 G C -2.461 172.361 174.900 -0.130 0.000 1.354 91 G CA -0.394 44.661 45.100 -0.076 0.000 0.873 91 G HN 0.062 nan 8.290 nan 0.000 0.562 92 P HA 0.346 nan 4.420 nan 0.000 0.218 92 P C 0.931 178.069 177.300 -0.270 0.000 1.793 92 P CA 0.394 63.377 63.100 -0.195 0.000 0.941 92 P CB -0.279 31.315 31.700 -0.176 0.000 1.919 93 V N -1.456 118.263 119.914 -0.325 0.000 3.698 93 V HA 0.028 4.148 4.120 -0.000 0.000 0.280 93 V C 1.596 177.397 176.094 -0.489 0.000 0.995 93 V CA -0.197 61.810 62.300 -0.488 0.000 1.000 93 V CB -1.123 30.371 31.823 -0.547 0.000 1.248 93 V HN 0.101 nan 8.190 nan 0.000 0.429 94 Y N 1.395 121.427 120.300 -0.447 0.000 2.130 94 Y HA -0.334 4.216 4.550 -0.000 0.000 0.245 94 Y C 2.725 178.107 175.900 -0.863 0.000 1.287 94 Y CA 2.825 60.481 58.100 -0.740 0.000 1.047 94 Y CB -1.908 35.773 38.460 -1.298 0.000 0.849 94 Y HN 0.771 nan 8.280 nan 0.000 0.517 95 G N -0.776 107.656 108.800 -0.613 0.000 2.440 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 95 G C 1.771 176.549 174.900 -0.203 0.000 1.154 95 G CA 1.300 46.132 45.100 -0.446 0.000 0.767 95 G HN 0.227 nan 8.290 nan 0.000 0.552 96 K N 0.029 120.306 120.400 -0.206 0.000 2.057 96 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 96 K C 2.630 179.241 176.600 0.018 0.000 1.050 96 K CA 0.997 57.223 56.287 -0.101 0.000 0.935 96 K CB -0.217 32.202 32.500 -0.135 0.000 0.715 96 K HN 0.222 nan 8.250 nan 0.000 0.439 97 Q N -0.800 119.024 119.800 0.040 0.000 2.119 97 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 97 Q C 2.049 178.340 176.000 0.485 0.000 0.972 97 Q CA 1.090 57.042 55.803 0.249 0.000 0.847 97 Q CB -0.416 28.478 28.738 0.260 0.000 0.903 97 Q HN 0.345 nan 8.270 nan 0.000 0.433 98 W N 1.259 122.650 121.300 0.150 0.000 2.379 98 W HA -0.068 4.592 4.660 -0.000 0.000 0.307 98 W C 2.069 178.667 176.519 0.131 0.000 1.200 98 W CA 0.671 58.106 57.345 0.151 0.000 1.297 98 W CB -0.376 29.182 29.460 0.163 0.000 1.140 98 W HN 0.125 nan 8.180 nan 0.000 0.507 99 R N -0.746 119.950 120.500 0.327 0.000 2.254 99 R HA 0.291 4.631 4.340 -0.000 0.000 0.195 99 R C 0.607 176.983 176.300 0.126 0.000 0.957 99 R CA 0.927 57.132 56.100 0.175 0.000 1.024 99 R CB -0.378 29.959 30.300 0.061 0.000 0.952 99 R HN 0.046 nan 8.270 nan 0.000 0.484 100 A N -0.011 122.914 122.820 0.175 0.000 3.339 100 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 100 A C -1.021 176.781 177.584 0.362 0.000 0.974 100 A CA -0.675 51.487 52.037 0.209 0.000 1.050 100 A CB -0.203 18.818 19.000 0.035 0.000 1.271 100 A HN 0.300 nan 8.150 nan 0.000 0.565 101 W N 3.559 124.934 121.300 0.125 0.000 2.397 101 W HA 0.238 4.898 4.660 -0.000 0.000 0.327 101 W C -2.828 173.696 176.519 0.008 0.000 1.421 101 W CA -1.391 55.994 57.345 0.067 0.000 1.288 101 W CB 0.704 30.186 29.460 0.036 0.000 1.312 101 W HN 0.309 nan 8.180 nan 0.000 0.559 102 P HA 0.019 nan 4.420 nan 0.000 0.282 102 P C 0.304 177.563 177.300 -0.069 0.000 1.274 102 P CA 0.228 63.176 63.100 -0.252 0.000 0.770 102 P CB 0.790 32.301 31.700 -0.316 0.000 0.867 103 T N 1.894 116.433 114.554 -0.025 0.000 2.748 103 T HA 0.198 4.548 4.350 -0.000 0.000 0.304 103 T C -1.473 173.211 174.700 -0.026 0.000 1.041 103 T CA -1.148 60.976 62.100 0.039 0.000 1.033 103 T CB -0.622 68.258 68.868 0.019 0.000 0.995 103 T HN 0.186 nan 8.240 nan 0.000 0.536 104 P HA 0.061 nan 4.420 nan 0.000 0.221 104 P C 0.339 177.624 177.300 -0.026 0.000 1.150 104 P CA 0.777 63.866 63.100 -0.019 0.000 0.800 104 P CB -0.245 31.455 31.700 -0.000 0.000 0.787 105 D N -1.625 118.763 120.400 -0.021 0.000 2.690 105 D HA 0.320 4.960 4.640 -0.000 0.000 0.236 105 D C 1.345 177.628 176.300 -0.028 0.000 1.218 105 D CA -0.004 53.984 54.000 -0.019 0.000 0.829 105 D CB -0.601 40.195 40.800 -0.007 0.000 1.009 105 D HN 0.151 nan 8.370 nan 0.000 0.482 106 G N 0.533 109.301 108.800 -0.054 0.000 2.900 106 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.223 106 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.223 106 G C 0.706 175.554 174.900 -0.085 0.000 1.293 106 G CA -0.120 44.950 45.100 -0.050 0.000 0.792 106 G HN 0.493 nan 8.290 nan 0.000 0.527 107 R N 0.919 121.388 120.500 -0.053 0.000 2.924 107 R HA 0.468 4.808 4.340 -0.000 0.000 0.272 107 R C 0.226 176.445 176.300 -0.134 0.000 1.012 107 R CA 0.514 56.605 56.100 -0.015 0.000 1.171 107 R CB 0.083 30.391 30.300 0.013 0.000 1.086 107 R HN 0.604 nan 8.270 nan 0.000 0.489 108 H N -0.296 118.805 119.070 0.051 0.000 2.865 108 H HA 0.434 4.990 4.556 0.000 0.000 0.372 108 H C -0.644 174.733 175.328 0.080 0.000 1.173 108 H CA -0.740 55.355 56.048 0.078 0.000 1.147 108 H CB 1.864 31.657 29.762 0.052 0.000 1.805 108 H HN 0.279 nan 8.280 nan 0.000 0.553 109 I N 1.659 122.370 120.570 0.235 0.000 2.418 109 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 109 I C -0.336 175.865 176.117 0.141 0.000 1.008 109 I CA -0.557 60.823 61.300 0.132 0.000 1.104 109 I CB 1.816 39.845 38.000 0.048 0.000 1.264 109 I HN 0.397 nan 8.210 nan 0.000 0.438 110 D N 6.109 126.566 120.400 0.096 0.000 2.456 110 D HA 0.144 4.784 4.640 -0.000 0.000 0.219 110 D C 0.843 177.192 176.300 0.083 0.000 1.126 110 D CA 0.001 54.062 54.000 0.103 0.000 0.890 110 D CB 0.996 41.844 40.800 0.080 0.000 1.025 110 D HN 0.511 nan 8.370 nan 0.000 0.511 111 Q N 2.525 122.372 119.800 0.078 0.000 2.226 111 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 111 Q C 1.550 177.549 176.000 -0.001 0.000 0.975 111 Q CA 0.799 56.596 55.803 -0.010 0.000 0.866 111 Q CB 0.534 29.233 28.738 -0.066 0.000 0.915 111 Q HN 0.608 nan 8.270 nan 0.000 0.440 112 I N 0.114 120.750 120.570 0.110 0.000 2.277 112 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 112 I C 2.105 178.303 176.117 0.136 0.000 1.094 112 I CA 1.278 62.660 61.300 0.137 0.000 1.393 112 I CB -1.325 36.874 38.000 0.332 0.000 1.078 112 I HN 0.140 nan 8.210 nan 0.000 0.417 113 T N 0.926 115.618 114.554 0.230 0.000 2.803 113 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 113 T C 1.882 176.617 174.700 0.059 0.000 1.052 113 T CA 1.964 64.162 62.100 0.164 0.000 1.136 113 T CB -0.359 68.614 68.868 0.176 0.000 0.864 113 T HN 0.350 nan 8.240 nan 0.000 0.467 114 T N 1.603 116.176 114.554 0.032 0.000 2.708 114 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 114 T C 2.168 176.847 174.700 -0.034 0.000 1.037 114 T CA 0.851 62.943 62.100 -0.013 0.000 1.146 114 T CB -0.515 68.328 68.868 -0.042 0.000 0.865 114 T HN 0.160 nan 8.240 nan 0.000 0.435 115 V N 1.615 121.502 119.914 -0.045 0.000 2.427 115 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 115 V C 2.507 178.537 176.094 -0.107 0.000 1.051 115 V CA 0.997 63.254 62.300 -0.071 0.000 1.048 115 V CB -0.555 31.234 31.823 -0.058 0.000 0.666 115 V HN 0.367 nan 8.190 nan 0.000 0.456 116 L N 0.434 121.604 121.223 -0.088 0.000 1.989 116 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 116 L C 2.171 179.000 176.870 -0.068 0.000 1.071 116 L CA 2.360 57.143 54.840 -0.096 0.000 0.749 116 L CB -1.674 40.348 42.059 -0.062 0.000 0.890 116 L HN 0.483 nan 8.230 nan 0.000 0.431 117 N N -1.119 117.558 118.700 -0.038 0.000 2.244 117 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 117 N C 1.739 177.225 175.510 -0.041 0.000 1.016 117 N CA 0.742 53.773 53.050 -0.031 0.000 0.866 117 N CB 0.008 38.486 38.487 -0.014 0.000 0.980 117 N HN 0.465 nan 8.380 nan 0.000 0.430 118 Q N 0.493 120.263 119.800 -0.050 0.000 2.083 118 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 118 Q C 1.907 177.871 176.000 -0.059 0.000 0.969 118 Q CA 0.846 56.620 55.803 -0.049 0.000 0.838 118 Q CB -0.031 28.680 28.738 -0.045 0.000 0.900 118 Q HN 0.426 nan 8.270 nan 0.000 0.436 119 L N 0.388 121.559 121.223 -0.086 0.000 2.275 119 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 119 L C 1.818 178.643 176.870 -0.074 0.000 1.119 119 L CA 1.070 55.852 54.840 -0.096 0.000 0.790 119 L CB -0.077 41.886 42.059 -0.159 0.000 0.919 119 L HN 0.094 nan 8.230 nan 0.000 0.443 120 K N -0.686 119.676 120.400 -0.063 0.000 2.361 120 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 120 K C 0.770 177.348 176.600 -0.037 0.000 1.032 120 K CA 0.329 56.587 56.287 -0.047 0.000 1.048 120 K CB 0.337 32.812 32.500 -0.041 0.000 0.842 120 K HN 0.259 nan 8.250 nan 0.000 0.526 121 N N -0.234 118.443 118.700 -0.037 0.000 2.218 121 N HA -0.026 4.714 4.740 -0.000 0.000 0.224 121 N C -0.754 174.737 175.510 -0.031 0.000 1.248 121 N CA 0.098 53.130 53.050 -0.030 0.000 0.875 121 N CB 1.018 39.490 38.487 -0.025 0.000 1.165 121 N HN -0.072 nan 8.380 nan 0.000 0.485 122 D N 0.204 120.582 120.400 -0.037 0.000 2.735 122 D HA 0.195 4.835 4.640 -0.000 0.000 0.291 122 D C -2.048 174.225 176.300 -0.045 0.000 1.205 122 D CA -1.795 52.182 54.000 -0.037 0.000 0.777 122 D CB 1.065 41.846 40.800 -0.032 0.000 1.234 122 D HN -0.046 nan 8.370 nan 0.000 0.520 123 P HA -0.043 nan 4.420 nan 0.000 0.223 123 P C 0.338 177.584 177.300 -0.090 0.000 1.151 123 P CA 0.663 63.722 63.100 -0.068 0.000 0.787 123 P CB 0.531 32.190 31.700 -0.069 0.000 0.788 124 D N -0.368 119.982 120.400 -0.084 0.000 2.349 124 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 124 D C 0.807 177.066 176.300 -0.069 0.000 1.029 124 D CA 0.431 54.371 54.000 -0.100 0.000 0.879 124 D CB -0.379 40.376 40.800 -0.076 0.000 0.906 124 D HN 0.096 nan 8.370 nan 0.000 0.528 125 S N 0.411 116.084 115.700 -0.045 0.000 2.563 125 S HA -0.006 4.464 4.470 -0.000 0.000 0.294 125 S C 1.157 175.761 174.600 0.008 0.000 1.279 125 S CA -0.134 58.054 58.200 -0.019 0.000 1.069 125 S CB 0.520 63.709 63.200 -0.018 0.000 0.828 125 S HN 0.108 nan 8.310 nan 0.000 0.497 126 R N 2.900 123.412 120.500 0.021 0.000 2.388 126 R HA 0.170 4.510 4.340 -0.000 0.000 0.247 126 R C 0.511 176.836 176.300 0.041 0.000 0.931 126 R CA 0.156 56.289 56.100 0.056 0.000 1.082 126 R CB 0.185 30.517 30.300 0.053 0.000 1.135 126 R HN 0.539 nan 8.270 nan 0.000 0.525 127 R N 0.702 121.209 120.500 0.012 0.000 2.700 127 R HA 0.293 4.632 4.340 -0.000 0.000 0.377 127 R C -0.251 176.029 176.300 -0.032 0.000 1.130 127 R CA -0.126 55.963 56.100 -0.020 0.000 1.055 127 R CB 0.474 30.751 30.300 -0.039 0.000 1.387 127 R HN 0.049 nan 8.270 nan 0.000 0.580 128 I N 2.274 122.853 120.570 0.015 0.000 2.206 128 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 128 I C -0.209 175.914 176.117 0.010 0.000 1.156 128 I CA 0.137 61.460 61.300 0.039 0.000 1.356 128 I CB 0.001 38.079 38.000 0.130 0.000 1.494 128 I HN 0.104 nan 8.210 nan 0.000 0.601 129 I N 5.014 125.496 120.570 -0.146 0.000 2.569 129 I HA 0.481 4.651 4.170 -0.000 0.000 0.296 129 I C -0.592 175.228 176.117 -0.495 0.000 1.028 129 I CA -1.035 60.054 61.300 -0.352 0.000 1.082 129 I CB 2.748 40.492 38.000 -0.425 0.000 1.264 129 I HN 0.106 nan 8.210 nan 0.000 0.429 130 V N 4.104 123.540 119.914 -0.798 0.000 2.638 130 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 130 V C -0.900 174.737 176.094 -0.762 0.000 1.052 130 V CA -0.019 61.789 62.300 -0.821 0.000 0.885 130 V CB 1.957 33.170 31.823 -1.015 0.000 0.999 130 V HN 0.785 nan 8.190 nan 0.000 0.424 131 S N 4.509 119.968 115.700 -0.402 0.000 2.513 131 S HA 0.849 5.319 4.470 -0.000 0.000 0.299 131 S C 0.511 175.347 174.600 0.393 0.000 1.087 131 S CA 0.083 58.250 58.200 -0.054 0.000 1.012 131 S CB 1.995 65.081 63.200 -0.191 0.000 1.044 131 S HN 1.813 nan 8.310 nan 0.000 0.485 132 A N 3.708 126.868 122.820 0.566 0.000 2.382 132 A HA 0.282 4.602 4.320 -0.000 0.000 0.228 132 A C 0.419 178.236 177.584 0.389 0.000 1.217 132 A CA -0.463 51.901 52.037 0.546 0.000 0.923 132 A CB 0.011 19.368 19.000 0.595 0.000 0.979 132 A HN 0.853 nan 8.150 nan 0.000 0.515 133 W N 2.350 123.852 121.300 0.336 0.000 2.081 133 W HA 0.226 4.885 4.660 -0.000 0.000 0.433 133 W C -0.454 176.202 176.519 0.228 0.000 0.876 133 W CA -0.269 57.214 57.345 0.231 0.000 1.631 133 W CB -0.421 29.197 29.460 0.262 0.000 1.757 133 W HN 0.383 nan 8.180 nan 0.000 0.298 134 N N 3.038 121.568 118.700 -0.284 0.000 2.500 134 N HA 0.093 4.833 4.740 -0.000 0.000 0.236 134 N C 0.899 176.128 175.510 -0.469 0.000 1.022 134 N CA -0.331 52.399 53.050 -0.534 0.000 0.935 134 N CB 1.160 39.052 38.487 -0.993 0.000 1.147 134 N HN 0.060 nan 8.380 nan 0.000 0.512 135 V N 3.212 122.974 119.914 -0.253 0.000 2.407 135 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 135 V C 2.311 178.290 176.094 -0.192 0.000 1.055 135 V CA 2.169 64.345 62.300 -0.208 0.000 1.049 135 V CB -0.718 31.119 31.823 0.023 0.000 0.662 135 V HN 0.862 nan 8.190 nan 0.000 0.455 136 G N -0.671 108.022 108.800 -0.179 0.000 2.432 136 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 136 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 136 G C 1.321 176.095 174.900 -0.210 0.000 1.135 136 G CA 0.679 45.679 45.100 -0.168 0.000 0.767 136 G HN 0.592 nan 8.290 nan 0.000 0.550 137 E N -0.390 119.631 120.200 -0.298 0.000 2.501 137 E HA 0.269 4.619 4.350 -0.000 0.000 0.201 137 E C 2.034 178.459 176.600 -0.291 0.000 1.016 137 E CA -0.390 55.840 56.400 -0.284 0.000 0.920 137 E CB 0.293 29.793 29.700 -0.333 0.000 1.023 137 E HN 0.342 nan 8.360 nan 0.000 0.474 138 L N 0.741 121.767 121.223 -0.327 0.000 2.131 138 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 138 L C 2.164 178.906 176.870 -0.214 0.000 1.092 138 L CA 1.435 56.069 54.840 -0.344 0.000 0.759 138 L CB -0.255 41.551 42.059 -0.422 0.000 0.903 138 L HN 0.156 nan 8.230 nan 0.000 0.435 139 D N 0.037 120.343 120.400 -0.158 0.000 2.182 139 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 139 D C 1.933 178.180 176.300 -0.089 0.000 0.986 139 D CA 1.109 55.050 54.000 -0.099 0.000 0.847 139 D CB 0.233 40.985 40.800 -0.079 0.000 0.942 139 D HN -0.062 nan 8.370 nan 0.000 0.467 140 K N -0.729 119.600 120.400 -0.118 0.000 2.426 140 K HA 0.243 4.562 4.320 -0.000 0.000 0.193 140 K C 0.042 176.577 176.600 -0.109 0.000 1.028 140 K CA 0.119 56.343 56.287 -0.104 0.000 1.047 140 K CB 0.162 32.589 32.500 -0.122 0.000 0.821 140 K HN 0.266 nan 8.250 nan 0.000 0.513 141 M N -0.580 118.940 119.600 -0.133 0.000 2.277 141 M HA 0.214 4.694 4.480 -0.000 0.000 0.350 141 M C 1.041 177.305 176.300 -0.060 0.000 1.180 141 M CA -0.402 54.815 55.300 -0.139 0.000 1.103 141 M CB 1.743 34.210 32.600 -0.221 0.000 1.577 141 M HN 0.027 nan 8.290 nan 0.000 0.459 142 A N 3.201 126.012 122.820 -0.015 0.000 2.070 142 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 142 A C 0.345 178.003 177.584 0.125 0.000 1.159 142 A CA 1.247 53.345 52.037 0.102 0.000 0.656 142 A CB 0.013 19.130 19.000 0.195 0.000 0.800 142 A HN 0.609 nan 8.150 nan 0.000 0.453 143 L N -2.245 118.987 121.223 0.014 0.000 2.641 143 L HA 0.579 4.919 4.340 -0.000 0.000 0.261 143 L C -0.269 176.562 176.870 -0.065 0.000 0.926 143 L CA -0.134 54.696 54.840 -0.017 0.000 0.917 143 L CB 0.929 42.907 42.059 -0.135 0.000 1.361 143 L HN 0.217 nan 8.230 nan 0.000 0.417 144 A N 5.511 128.310 122.820 -0.035 0.000 2.511 144 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 144 A C -2.243 175.374 177.584 0.055 0.000 1.069 144 A CA -0.621 51.377 52.037 -0.064 0.000 0.763 144 A CB -0.812 18.207 19.000 0.032 0.000 1.001 144 A HN 0.603 nan 8.150 nan 0.000 0.498 145 P HA 0.065 nan 4.420 nan 0.000 0.261 145 P C 0.311 177.855 177.300 0.406 0.000 1.183 145 P CA -0.132 63.038 63.100 0.117 0.000 0.761 145 P CB 0.432 32.218 31.700 0.144 0.000 0.785 146 C N 1.550 121.105 119.300 0.426 0.000 2.507 146 C HA -0.017 4.443 4.460 -0.000 0.000 0.280 146 C C 1.116 176.389 174.990 0.471 0.000 1.345 146 C CA 0.453 59.727 59.018 0.427 0.000 1.736 146 C CB -1.652 26.343 27.740 0.424 0.000 2.060 146 C HN 0.690 nan 8.230 nan 0.000 0.498 147 H N -1.177 118.216 119.070 0.539 0.000 2.746 147 H HA 0.649 5.205 4.556 -0.000 0.000 0.269 147 H C 0.444 176.164 175.328 0.654 0.000 1.248 147 H CA 0.111 56.443 56.048 0.473 0.000 1.258 147 H CB 0.452 30.471 29.762 0.429 0.000 1.441 147 H HN 0.120 nan 8.280 nan 0.000 0.508 148 A N 3.380 126.558 122.820 0.598 0.000 2.044 148 A HA 0.211 4.531 4.320 -0.000 0.000 0.213 148 A C -0.109 177.896 177.584 0.701 0.000 1.169 148 A CA 0.320 52.747 52.037 0.651 0.000 0.724 148 A CB 0.146 19.468 19.000 0.538 0.000 0.840 148 A HN 0.586 nan 8.150 nan 0.000 0.463 149 F N -0.429 119.779 119.950 0.430 0.000 2.628 149 F HA 0.547 5.073 4.527 -0.000 0.000 0.309 149 F C -1.818 174.202 175.800 0.368 0.000 1.108 149 F CA -2.100 56.078 58.000 0.298 0.000 0.971 149 F CB 1.487 40.561 39.000 0.122 0.000 1.279 149 F HN 0.192 nan 8.300 nan 0.000 0.441 150 F N 2.403 122.428 119.950 0.125 0.000 2.678 150 F HA 0.638 5.165 4.527 0.001 0.000 0.308 150 F C -1.769 173.942 175.800 -0.148 0.000 1.118 150 F CA -0.901 57.108 58.000 0.016 0.000 0.959 150 F CB 1.696 40.661 39.000 -0.059 0.000 1.305 150 F HN 0.605 nan 8.300 nan 0.000 0.443 151 Q N 2.229 122.045 119.800 0.026 0.000 2.304 151 Q HA 0.556 4.896 4.340 -0.000 0.000 0.270 151 Q C -2.034 173.930 176.000 -0.060 0.000 1.035 151 Q CA -0.586 55.189 55.803 -0.047 0.000 0.781 151 Q CB 1.956 30.738 28.738 0.074 0.000 1.261 151 Q HN 0.682 nan 8.270 nan 0.000 0.444 152 F N 2.209 122.248 119.950 0.148 0.000 2.362 152 F HA 0.567 5.093 4.527 -0.000 0.000 0.311 152 F C -0.380 175.553 175.800 0.221 0.000 1.161 152 F CA -0.120 57.989 58.000 0.181 0.000 1.085 152 F CB 0.893 39.967 39.000 0.122 0.000 1.311 152 F HN 0.552 nan 8.300 nan 0.000 0.524 153 Y N -0.420 120.052 120.300 0.287 0.000 2.521 153 Y HA 0.571 5.120 4.550 -0.000 0.000 0.326 153 Y C -2.072 173.901 175.900 0.122 0.000 1.176 153 Y CA -1.172 57.018 58.100 0.149 0.000 1.079 153 Y CB 1.191 39.717 38.460 0.109 0.000 1.341 153 Y HN 0.335 nan 8.280 nan 0.000 0.456 154 V N 5.122 124.838 119.914 -0.331 0.000 2.709 154 V HA 0.884 5.003 4.120 -0.000 0.000 0.308 154 V C -0.058 175.780 176.094 -0.426 0.000 1.062 154 V CA 0.172 62.340 62.300 -0.219 0.000 0.901 154 V CB 0.912 32.657 31.823 -0.131 0.000 1.003 154 V HN 1.033 nan 8.190 nan 0.000 0.425 155 A N 2.423 125.133 122.820 -0.184 0.000 1.922 155 A HA 0.449 4.769 4.320 -0.000 0.000 0.192 155 A C 0.096 177.654 177.584 -0.043 0.000 2.007 155 A CA 0.125 52.087 52.037 -0.124 0.000 1.054 155 A CB 0.376 19.424 19.000 0.081 0.000 1.106 155 A HN 0.655 nan 8.150 nan 0.000 0.639 156 D N 0.198 120.602 120.400 0.006 0.000 2.434 156 D HA 0.439 5.079 4.640 -0.000 0.000 0.275 156 D C 0.607 176.912 176.300 0.008 0.000 1.172 156 D CA 0.558 54.560 54.000 0.004 0.000 0.916 156 D CB 0.458 41.268 40.800 0.018 0.000 1.041 156 D HN 0.800 nan 8.370 nan 0.000 0.501 157 G N 2.217 111.013 108.800 -0.007 0.000 2.180 157 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.263 157 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.263 157 G C 0.388 175.293 174.900 0.009 0.000 0.989 157 G CA 0.536 45.633 45.100 -0.004 0.000 0.692 157 G HN 0.398 nan 8.290 nan 0.000 0.526 158 K N -0.716 119.699 120.400 0.026 0.000 2.164 158 K HA 0.669 4.989 4.320 -0.000 0.000 0.258 158 K C -0.598 176.049 176.600 0.078 0.000 0.951 158 K CA -1.061 55.257 56.287 0.052 0.000 0.844 158 K CB 2.015 34.561 32.500 0.077 0.000 1.099 158 K HN 0.078 nan 8.250 nan 0.000 0.435 159 L N 1.856 123.131 121.223 0.087 0.000 2.280 159 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 159 L C -0.726 176.279 176.870 0.224 0.000 1.023 159 L CA 0.272 55.199 54.840 0.144 0.000 0.819 159 L CB 1.395 43.508 42.059 0.089 0.000 1.212 159 L HN 0.493 nan 8.230 nan 0.000 0.420 160 S N 3.355 119.248 115.700 0.322 0.000 2.690 160 S HA 0.727 5.197 4.470 -0.000 0.000 0.291 160 S C -1.133 173.692 174.600 0.375 0.000 1.138 160 S CA -0.511 57.880 58.200 0.318 0.000 1.013 160 S CB 1.437 64.807 63.200 0.284 0.000 1.053 160 S HN 0.822 nan 8.310 nan 0.000 0.539 161 C N 1.784 121.241 119.300 0.262 0.000 2.985 161 C HA 0.628 5.088 4.460 -0.000 0.000 0.332 161 C C -1.506 173.514 174.990 0.050 0.000 1.164 161 C CA -0.391 58.709 59.018 0.136 0.000 1.347 161 C CB 1.258 29.093 27.740 0.158 0.000 1.764 161 C HN 0.948 nan 8.230 nan 0.000 0.489 162 Q N 4.430 124.206 119.800 -0.040 0.000 2.310 162 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 162 Q C -1.745 174.211 176.000 -0.073 0.000 1.025 162 Q CA -0.487 55.230 55.803 -0.143 0.000 0.772 162 Q CB 1.624 30.287 28.738 -0.125 0.000 1.253 162 Q HN 0.867 nan 8.270 nan 0.000 0.450 163 L N 4.564 125.656 121.223 -0.218 0.000 2.309 163 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 163 L C -1.487 175.238 176.870 -0.242 0.000 1.036 163 L CA -0.759 53.963 54.840 -0.196 0.000 0.806 163 L CB 1.052 42.855 42.059 -0.427 0.000 1.220 163 L HN 0.785 nan 8.230 nan 0.000 0.429 164 Y N 3.934 124.136 120.300 -0.163 0.000 2.331 164 Y HA 0.285 4.835 4.550 0.000 0.000 0.338 164 Y C -0.241 175.574 175.900 -0.142 0.000 0.976 164 Y CA -0.333 57.613 58.100 -0.258 0.000 1.137 164 Y CB 1.221 39.541 38.460 -0.233 0.000 1.172 164 Y HN 0.555 nan 8.280 nan 0.000 0.478 165 Q N 5.465 124.942 119.800 -0.538 0.000 2.368 165 Q HA 0.287 4.627 4.340 -0.000 0.000 0.263 165 Q C 0.239 176.109 176.000 -0.218 0.000 1.009 165 Q CA -0.819 54.888 55.803 -0.160 0.000 0.818 165 Q CB 0.869 29.583 28.738 -0.040 0.000 1.239 165 Q HN 0.871 nan 8.270 nan 0.000 0.464 166 R N 1.075 121.638 120.500 0.105 0.000 2.236 166 R HA 0.169 4.509 4.340 -0.000 0.000 0.208 166 R C 0.285 176.693 176.300 0.179 0.000 1.036 166 R CA 0.200 56.398 56.100 0.164 0.000 1.001 166 R CB 0.298 30.701 30.300 0.171 0.000 0.896 166 R HN 0.233 nan 8.270 nan 0.000 0.464 167 S N -0.918 114.911 115.700 0.216 0.000 2.572 167 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 167 S C -1.848 172.915 174.600 0.272 0.000 1.150 167 S CA -0.756 57.621 58.200 0.295 0.000 0.944 167 S CB 1.608 65.003 63.200 0.325 0.000 1.071 167 S HN 0.313 nan 8.310 nan 0.000 0.479 168 C N 4.424 123.814 119.300 0.150 0.000 2.705 168 C HA 0.539 4.999 4.460 -0.000 0.000 0.369 168 C C -1.330 173.380 174.990 -0.468 0.000 1.069 168 C CA -0.645 58.388 59.018 0.025 0.000 1.260 168 C CB 0.764 28.646 27.740 0.236 0.000 1.764 168 C HN 0.944 nan 8.230 nan 0.000 0.469 169 D N 4.253 124.567 120.400 -0.143 0.000 2.365 169 D HA 0.217 4.857 4.640 -0.000 0.000 0.237 169 D C 1.123 177.462 176.300 0.066 0.000 1.190 169 D CA 0.117 54.119 54.000 0.003 0.000 0.867 169 D CB 1.587 42.605 40.800 0.364 0.000 1.050 169 D HN 0.463 nan 8.370 nan 0.000 0.491 170 V N 4.623 124.541 119.914 0.007 0.000 2.287 170 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 170 V C 2.022 178.201 176.094 0.142 0.000 1.053 170 V CA 1.449 63.754 62.300 0.009 0.000 1.027 170 V CB -0.667 31.106 31.823 -0.083 0.000 0.646 170 V HN 0.575 nan 8.190 nan 0.000 0.447 171 F N -0.759 119.259 119.950 0.113 0.000 2.187 171 F HA -0.032 4.495 4.527 -0.000 0.000 0.295 171 F C 1.912 177.775 175.800 0.105 0.000 1.091 171 F CA 1.472 59.537 58.000 0.110 0.000 1.308 171 F CB 0.036 39.048 39.000 0.019 0.000 1.030 171 F HN 0.030 nan 8.300 nan 0.000 0.487 172 L N -0.232 121.124 121.223 0.221 0.000 2.185 172 L HA 0.297 4.637 4.340 -0.000 0.000 0.198 172 L C 2.579 179.502 176.870 0.088 0.000 1.079 172 L CA 1.922 56.836 54.840 0.124 0.000 0.780 172 L CB -1.475 40.748 42.059 0.273 0.000 0.955 172 L HN 0.172 nan 8.230 nan 0.000 0.462 173 G N -1.138 107.742 108.800 0.134 0.000 2.430 173 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 173 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 173 G C 1.531 176.514 174.900 0.137 0.000 1.146 173 G CA 0.585 45.755 45.100 0.117 0.000 0.793 173 G HN 0.258 nan 8.290 nan 0.000 0.537 174 L N 1.454 122.742 121.223 0.108 0.000 2.046 174 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 174 L C -0.116 176.743 176.870 -0.019 0.000 1.077 174 L CA 1.559 56.434 54.840 0.059 0.000 0.747 174 L CB -0.832 41.257 42.059 0.050 0.000 0.896 174 L HN 0.076 nan 8.230 nan 0.000 0.432 175 P HA -0.175 nan 4.420 nan 0.000 0.220 175 P C 1.480 178.687 177.300 -0.154 0.000 1.148 175 P CA 1.282 64.220 63.100 -0.271 0.000 0.803 175 P CB -0.089 31.390 31.700 -0.368 0.000 0.782 176 F N 0.427 120.288 119.950 -0.148 0.000 2.149 176 F HA -0.091 4.435 4.527 -0.000 0.000 0.294 176 F C 1.737 177.485 175.800 -0.086 0.000 1.095 176 F CA 1.621 59.562 58.000 -0.100 0.000 1.276 176 F CB -0.684 38.291 39.000 -0.041 0.000 1.023 176 F HN -0.135 nan 8.300 nan 0.000 0.480 177 N N 0.090 118.919 118.700 0.214 0.000 2.270 177 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 177 N C 1.849 177.413 175.510 0.090 0.000 1.016 177 N CA 1.286 54.452 53.050 0.193 0.000 0.870 177 N CB -0.056 38.589 38.487 0.263 0.000 0.979 177 N HN 0.257 nan 8.380 nan 0.000 0.431 178 I N 0.989 121.510 120.570 -0.082 0.000 2.163 178 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 178 I C 2.479 178.265 176.117 -0.552 0.000 1.081 178 I CA 0.788 61.904 61.300 -0.308 0.000 1.353 178 I CB -0.406 37.329 38.000 -0.442 0.000 1.054 178 I HN 0.145 nan 8.210 nan 0.000 0.407 179 A N -0.079 122.451 122.820 -0.483 0.000 1.908 179 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 179 A C 2.496 179.878 177.584 -0.336 0.000 1.181 179 A CA 2.373 54.114 52.037 -0.494 0.000 0.627 179 A CB -0.859 17.939 19.000 -0.336 0.000 0.818 179 A HN 0.413 nan 8.150 nan 0.000 0.445 180 S N -1.890 113.644 115.700 -0.277 0.000 2.356 180 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 180 S C 1.913 176.321 174.600 -0.320 0.000 1.032 180 S CA 1.680 59.733 58.200 -0.243 0.000 1.005 180 S CB -0.487 62.631 63.200 -0.138 0.000 0.867 180 S HN 0.622 nan 8.310 nan 0.000 0.449 181 Y N 1.275 121.348 120.300 -0.378 0.000 2.286 181 Y HA 0.198 4.748 4.550 -0.000 0.000 0.293 181 Y C 2.636 178.202 175.900 -0.556 0.000 1.124 181 Y CA 0.761 58.582 58.100 -0.465 0.000 1.178 181 Y CB -0.547 37.587 38.460 -0.543 0.000 1.010 181 Y HN 0.370 nan 8.280 nan 0.000 0.536 182 A N -0.267 122.159 122.820 -0.656 0.000 1.972 182 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 182 A C 2.198 179.807 177.584 0.042 0.000 1.169 182 A CA 1.215 52.974 52.037 -0.463 0.000 0.635 182 A CB -0.910 17.595 19.000 -0.825 0.000 0.810 182 A HN 0.518 nan 8.150 nan 0.000 0.446 183 L N -1.189 120.046 121.223 0.020 0.000 2.093 183 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 183 L C 2.441 179.308 176.870 -0.005 0.000 1.085 183 L CA 1.059 55.938 54.840 0.065 0.000 0.755 183 L CB -0.151 41.828 42.059 -0.133 0.000 0.904 183 L HN 0.489 nan 8.230 nan 0.000 0.435 184 L N -1.149 120.045 121.223 -0.048 0.000 2.109 184 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 184 L C 2.231 179.174 176.870 0.122 0.000 1.086 184 L CA 1.406 56.248 54.840 0.003 0.000 0.760 184 L CB -0.246 41.791 42.059 -0.038 0.000 0.910 184 L HN -0.083 nan 8.230 nan 0.000 0.437 185 V N -0.360 119.661 119.914 0.179 0.000 2.490 185 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 185 V C 2.517 178.660 176.094 0.081 0.000 1.061 185 V CA 1.787 64.216 62.300 0.215 0.000 1.064 185 V CB -0.946 31.003 31.823 0.211 0.000 0.670 185 V HN 0.570 nan 8.190 nan 0.000 0.461 186 H N -1.102 118.019 119.070 0.084 0.000 2.395 186 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 186 H C 2.375 177.737 175.328 0.056 0.000 1.070 186 H CA 1.708 57.805 56.048 0.082 0.000 1.356 186 H CB 0.044 29.867 29.762 0.100 0.000 1.401 186 H HN 0.382 nan 8.280 nan 0.000 0.524 187 M N -0.345 119.316 119.600 0.102 0.000 2.067 187 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 187 M C 2.444 178.741 176.300 -0.004 0.000 1.069 187 M CA 1.288 56.563 55.300 -0.042 0.000 1.117 187 M CB -0.103 32.320 32.600 -0.294 0.000 1.334 187 M HN 0.165 nan 8.290 nan 0.000 0.407 188 M N -0.037 119.538 119.600 -0.041 0.000 2.117 188 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 188 M C 2.464 178.712 176.300 -0.087 0.000 1.065 188 M CA 1.872 57.103 55.300 -0.115 0.000 1.114 188 M CB -1.208 31.247 32.600 -0.241 0.000 1.361 188 M HN 0.355 nan 8.290 nan 0.000 0.408 189 A N -0.734 122.062 122.820 -0.040 0.000 1.933 189 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 189 A C 2.105 179.692 177.584 0.004 0.000 1.175 189 A CA 1.619 53.640 52.037 -0.027 0.000 0.628 189 A CB -0.739 18.243 19.000 -0.030 0.000 0.814 189 A HN 0.606 nan 8.150 nan 0.000 0.444 190 Q N -1.114 118.716 119.800 0.050 0.000 2.079 190 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 190 Q C 2.106 178.141 176.000 0.057 0.000 0.974 190 Q CA 1.279 57.129 55.803 0.078 0.000 0.840 190 Q CB -0.077 28.756 28.738 0.158 0.000 0.898 190 Q HN 0.627 nan 8.270 nan 0.000 0.430 191 Q N -0.777 119.057 119.800 0.057 0.000 2.172 191 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 191 Q C 1.693 177.683 176.000 -0.017 0.000 0.964 191 Q CA 0.857 56.674 55.803 0.022 0.000 0.855 191 Q CB -0.030 28.714 28.738 0.010 0.000 0.918 191 Q HN 0.393 nan 8.270 nan 0.000 0.444 192 C N 1.335 120.615 119.300 -0.035 0.000 2.693 192 C HA 0.104 4.564 4.460 -0.000 0.000 0.286 192 C C -0.032 174.938 174.990 -0.033 0.000 1.277 192 C CA -0.737 58.252 59.018 -0.049 0.000 1.705 192 C CB -0.923 26.765 27.740 -0.085 0.000 1.879 192 C HN 0.461 nan 8.230 nan 0.000 0.607 193 D N 1.497 121.887 120.400 -0.017 0.000 2.740 193 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 193 D C -0.408 175.884 176.300 -0.012 0.000 1.194 193 D CA 0.878 54.872 54.000 -0.010 0.000 0.673 193 D CB -0.600 40.193 40.800 -0.012 0.000 0.995 193 D HN 0.494 nan 8.370 nan 0.000 0.411 194 L N -0.155 121.062 121.223 -0.011 0.000 2.309 194 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 194 L C 0.646 177.516 176.870 -0.000 0.000 1.021 194 L CA -0.911 53.924 54.840 -0.009 0.000 0.823 194 L CB 2.185 44.234 42.059 -0.016 0.000 1.366 194 L HN -0.076 nan 8.230 nan 0.000 0.423 195 E N -0.031 120.173 120.200 0.006 0.000 2.280 195 E HA 0.477 4.827 4.350 -0.000 0.000 0.261 195 E C -1.178 175.423 176.600 0.002 0.000 1.088 195 E CA -0.767 55.639 56.400 0.011 0.000 0.915 195 E CB 1.838 31.550 29.700 0.021 0.000 1.141 195 E HN 0.376 nan 8.360 nan 0.000 0.433 196 V N 0.150 120.054 119.914 -0.017 0.000 2.481 196 V HA 0.764 4.884 4.120 -0.000 0.000 0.286 196 V C 0.410 176.524 176.094 0.032 0.000 1.042 196 V CA -0.207 62.068 62.300 -0.042 0.000 0.928 196 V CB 0.992 32.691 31.823 -0.206 0.000 0.986 196 V HN 0.716 nan 8.190 nan 0.000 0.462 197 G N 2.425 111.272 108.800 0.079 0.000 3.122 197 G HA2 0.433 4.393 3.960 -0.000 0.000 0.180 197 G HA3 0.433 4.393 3.960 -0.000 0.000 0.180 197 G C -0.716 174.268 174.900 0.141 0.000 1.279 197 G CA -0.751 44.418 45.100 0.115 0.000 0.987 197 G HN 0.721 nan 8.290 nan 0.000 0.589 198 D N -0.262 120.223 120.400 0.142 0.000 2.362 198 D HA 0.241 4.881 4.640 -0.000 0.000 0.242 198 D C -1.141 175.302 176.300 0.237 0.000 1.132 198 D CA 0.395 54.490 54.000 0.159 0.000 0.907 198 D CB 1.816 42.661 40.800 0.074 0.000 1.195 198 D HN 0.052 nan 8.370 nan 0.000 0.429 199 F N 1.945 121.989 119.950 0.158 0.000 2.366 199 F HA 0.259 4.786 4.527 -0.000 0.000 0.366 199 F C -0.958 174.987 175.800 0.242 0.000 1.096 199 F CA -0.899 57.202 58.000 0.167 0.000 1.060 199 F CB 0.626 39.704 39.000 0.130 0.000 1.282 199 F HN -0.052 nan 8.300 nan 0.000 0.450 200 V N 6.146 125.794 119.914 -0.444 0.000 2.461 200 V HA 0.074 4.194 4.120 -0.000 0.000 0.275 200 V C -0.754 174.916 176.094 -0.707 0.000 1.047 200 V CA -0.490 61.557 62.300 -0.421 0.000 0.955 200 V CB 0.712 32.372 31.823 -0.270 0.000 0.988 200 V HN 0.822 nan 8.190 nan 0.000 0.471 201 W N 4.964 125.894 121.300 -0.618 0.000 2.417 201 W HA 0.647 5.307 4.660 0.000 0.000 0.315 201 W C -0.286 176.051 176.519 -0.304 0.000 1.045 201 W CA -0.170 56.896 57.345 -0.465 0.000 1.221 201 W CB 1.556 30.933 29.460 -0.140 0.000 1.309 201 W HN 0.570 nan 8.180 nan 0.000 0.453 202 T N 4.783 118.696 114.554 -1.068 0.000 2.863 202 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 202 T C -0.220 173.433 174.700 -1.746 0.000 1.009 202 T CA -0.569 60.889 62.100 -1.070 0.000 0.989 202 T CB 1.580 70.065 68.868 -0.639 0.000 1.004 202 T HN 0.596 nan 8.240 nan 0.000 0.455 203 G N 0.235 108.145 108.800 -1.483 0.000 2.519 203 G HA2 0.632 4.592 3.960 -0.000 0.000 0.307 203 G HA3 0.632 4.592 3.960 -0.000 0.000 0.307 203 G C 0.344 174.837 174.900 -0.678 0.000 1.266 203 G CA -0.512 43.896 45.100 -1.154 0.000 0.970 203 G HN 0.836 nan 8.290 nan 0.000 0.481 204 G N -0.458 108.054 108.800 -0.481 0.000 2.964 204 G HA2 0.196 4.156 3.960 -0.000 0.000 0.191 204 G HA3 0.196 4.156 3.960 -0.000 0.000 0.191 204 G C -0.106 174.937 174.900 0.239 0.000 1.978 204 G CA 0.072 45.120 45.100 -0.086 0.000 0.861 204 G HN 0.566 nan 8.290 nan 0.000 0.584 205 D N 1.587 122.212 120.400 0.374 0.000 2.383 205 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 205 D C -0.393 176.097 176.300 0.317 0.000 1.263 205 D CA 0.125 54.334 54.000 0.349 0.000 0.936 205 D CB 0.010 40.963 40.800 0.256 0.000 1.053 205 D HN -0.012 nan 8.370 nan 0.000 0.507 206 T N 5.518 120.215 114.554 0.240 0.000 2.767 206 T HA 0.345 4.695 4.350 -0.000 0.000 0.288 206 T C 0.002 174.762 174.700 0.101 0.000 0.963 206 T CA -0.617 61.567 62.100 0.139 0.000 1.019 206 T CB 0.927 69.899 68.868 0.174 0.000 0.923 206 T HN 0.460 nan 8.240 nan 0.000 0.468 207 H N 1.299 120.390 119.070 0.035 0.000 3.017 207 H HA 0.678 5.234 4.556 -0.000 0.000 0.346 207 H C -2.057 173.249 175.328 -0.037 0.000 1.286 207 H CA -1.306 54.714 56.048 -0.046 0.000 1.120 207 H CB 1.343 31.021 29.762 -0.140 0.000 1.860 207 H HN 0.364 nan 8.280 nan 0.000 0.542 208 L N 2.164 123.435 121.223 0.079 0.000 2.372 208 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 208 L C -1.254 175.649 176.870 0.055 0.000 0.988 208 L CA -0.628 54.281 54.840 0.116 0.000 0.833 208 L CB 0.775 42.874 42.059 0.066 0.000 1.236 208 L HN 0.554 nan 8.230 nan 0.000 0.410 209 Y N 2.512 122.883 120.300 0.117 0.000 2.497 209 Y HA -0.000 4.550 4.550 -0.000 0.000 0.334 209 Y C 1.930 177.784 175.900 -0.077 0.000 1.199 209 Y CA 0.781 58.843 58.100 -0.063 0.000 1.425 209 Y CB 0.866 39.129 38.460 -0.329 0.000 1.291 209 Y HN 0.737 nan 8.280 nan 0.000 0.562 210 S N 1.225 116.977 115.700 0.087 0.000 2.383 210 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 210 S C 1.388 176.012 174.600 0.041 0.000 1.030 210 S CA 1.489 59.720 58.200 0.052 0.000 1.002 210 S CB -0.361 62.864 63.200 0.041 0.000 0.829 210 S HN 0.792 nan 8.310 nan 0.000 0.467 211 N N 0.822 119.525 118.700 0.005 0.000 2.413 211 N HA -0.050 4.690 4.740 -0.000 0.000 0.207 211 N C 0.176 175.734 175.510 0.079 0.000 1.206 211 N CA 0.391 53.443 53.050 0.003 0.000 0.832 211 N CB -0.695 37.774 38.487 -0.029 0.000 1.037 211 N HN 0.584 nan 8.380 nan 0.000 0.467 212 H N -0.996 118.061 119.070 -0.021 0.000 2.923 212 H HA 0.290 4.846 4.556 -0.000 0.000 0.268 212 H C 1.153 176.361 175.328 -0.201 0.000 1.148 212 H CA -0.520 55.423 56.048 -0.175 0.000 1.146 212 H CB 0.650 30.341 29.762 -0.118 0.000 1.607 212 H HN 0.019 nan 8.280 nan 0.000 0.566 213 M N 0.575 120.193 119.600 0.031 0.000 2.117 213 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 213 M C 1.325 177.673 176.300 0.080 0.000 1.065 213 M CA 1.325 56.647 55.300 0.036 0.000 1.114 213 M CB -0.498 32.165 32.600 0.105 0.000 1.361 213 M HN 0.369 nan 8.290 nan 0.000 0.408 214 D N 0.151 120.583 120.400 0.053 0.000 2.084 214 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 214 D C 2.042 178.346 176.300 0.008 0.000 0.990 214 D CA 1.399 55.435 54.000 0.059 0.000 0.826 214 D CB -0.259 40.552 40.800 0.017 0.000 0.971 214 D HN 0.397 nan 8.370 nan 0.000 0.453 215 Q N 0.272 119.989 119.800 -0.140 0.000 2.124 215 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 215 Q C 2.253 178.194 176.000 -0.098 0.000 0.977 215 Q CA 1.349 57.025 55.803 -0.212 0.000 0.850 215 Q CB -0.397 27.943 28.738 -0.663 0.000 0.901 215 Q HN 0.184 nan 8.270 nan 0.000 0.429 216 T N -0.100 114.347 114.554 -0.177 0.000 2.674 216 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 216 T C 1.432 176.102 174.700 -0.051 0.000 1.039 216 T CA 1.395 63.474 62.100 -0.036 0.000 1.150 216 T CB -0.338 68.444 68.868 -0.144 0.000 0.864 216 T HN 0.369 nan 8.240 nan 0.000 0.427 217 H N 0.512 119.591 119.070 0.015 0.000 2.387 217 H HA -0.028 4.528 4.556 0.000 0.000 0.299 217 H C 2.300 177.640 175.328 0.019 0.000 1.099 217 H CA 1.241 57.297 56.048 0.013 0.000 1.315 217 H CB -0.593 29.170 29.762 0.002 0.000 1.380 217 H HN 0.177 nan 8.280 nan 0.000 0.513 218 L N 1.161 122.467 121.223 0.138 0.000 1.994 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 218 L C 2.531 179.445 176.870 0.072 0.000 1.071 218 L CA 1.911 56.806 54.840 0.091 0.000 0.745 218 L CB -0.832 41.275 42.059 0.080 0.000 0.892 218 L HN 0.175 nan 8.230 nan 0.000 0.431 219 Q N -1.326 118.535 119.800 0.102 0.000 2.167 219 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 219 Q C 1.968 177.990 176.000 0.037 0.000 0.970 219 Q CA 1.154 57.006 55.803 0.082 0.000 0.855 219 Q CB -0.070 28.787 28.738 0.198 0.000 0.911 219 Q HN 0.463 nan 8.270 nan 0.000 0.438 220 L N 0.504 121.754 121.223 0.045 0.000 2.552 220 L HA -0.004 4.336 4.340 -0.000 0.000 0.227 220 L C 1.643 178.525 176.870 0.021 0.000 1.146 220 L CA 1.267 56.120 54.840 0.021 0.000 0.858 220 L CB 0.034 42.091 42.059 -0.003 0.000 0.969 220 L HN 0.237 nan 8.230 nan 0.000 0.451 221 S N -1.548 114.165 115.700 0.021 0.000 2.575 221 S HA 0.263 4.733 4.470 -0.000 0.000 0.237 221 S C 0.510 175.095 174.600 -0.024 0.000 0.975 221 S CA -0.671 57.537 58.200 0.014 0.000 0.960 221 S CB -0.067 63.154 63.200 0.035 0.000 0.822 221 S HN 0.224 nan 8.310 nan 0.000 0.472 222 R N 1.510 121.958 120.500 -0.087 0.000 2.514 222 R HA 0.456 4.796 4.340 -0.000 0.000 0.301 222 R C -0.862 175.348 176.300 -0.150 0.000 0.962 222 R CA -0.588 55.379 56.100 -0.222 0.000 0.882 222 R CB 0.897 30.850 30.300 -0.578 0.000 1.143 222 R HN 0.275 nan 8.270 nan 0.000 0.452 223 E N 3.494 123.677 120.200 -0.028 0.000 2.289 223 E HA 0.196 4.546 4.350 -0.000 0.000 0.278 223 E C -2.177 174.489 176.600 0.110 0.000 1.032 223 E CA -2.066 54.367 56.400 0.055 0.000 0.854 223 E CB 0.827 30.580 29.700 0.088 0.000 1.046 223 E HN 0.234 nan 8.360 nan 0.000 0.409 224 P HA 0.136 nan 4.420 nan 0.000 0.271 224 P C -0.283 177.078 177.300 0.101 0.000 1.226 224 P CA 0.075 63.230 63.100 0.092 0.000 0.765 224 P CB 0.573 32.317 31.700 0.074 0.000 0.835 225 R N 3.890 124.456 120.500 0.109 0.000 2.607 225 R HA 0.477 4.817 4.340 -0.000 0.000 0.261 225 R C -2.017 174.323 176.300 0.066 0.000 1.051 225 R CA -1.882 54.261 56.100 0.072 0.000 1.110 225 R CB -0.689 29.634 30.300 0.038 0.000 1.158 225 R HN 0.326 nan 8.270 nan 0.000 0.543 226 P HA -0.116 nan 4.420 nan 0.000 0.261 226 P C -0.790 176.564 177.300 0.091 0.000 1.165 226 P CA 0.342 63.480 63.100 0.064 0.000 0.759 226 P CB 0.334 32.063 31.700 0.048 0.000 0.772 227 L N 6.359 127.640 121.223 0.097 0.000 2.456 227 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 227 L C -1.342 175.602 176.870 0.124 0.000 1.189 227 L CA -1.643 53.267 54.840 0.117 0.000 0.846 227 L CB -0.877 41.245 42.059 0.105 0.000 1.111 227 L HN 0.344 nan 8.230 nan 0.000 0.475 228 P HA 0.128 nan 4.420 nan 0.000 0.282 228 P C -0.750 176.590 177.300 0.067 0.000 1.286 228 P CA -0.378 62.785 63.100 0.105 0.000 0.777 228 P CB 0.899 32.633 31.700 0.056 0.000 1.184 229 K N -0.056 120.344 120.400 0.000 0.000 2.422 229 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 229 K C -0.835 175.683 176.600 -0.136 0.000 0.933 229 K CA -0.880 55.396 56.287 -0.019 0.000 0.798 229 K CB 1.730 34.231 32.500 0.001 0.000 1.238 229 K HN 0.387 nan 8.250 nan 0.000 0.428 230 L N 4.172 125.277 121.223 -0.197 0.000 2.307 230 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 230 L C -0.966 175.788 176.870 -0.193 0.000 1.023 230 L CA -0.793 53.832 54.840 -0.358 0.000 0.810 230 L CB 1.076 42.698 42.059 -0.728 0.000 1.231 230 L HN 0.551 nan 8.230 nan 0.000 0.423 231 I N 5.662 126.135 120.570 -0.162 0.000 2.406 231 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 231 I C -0.005 176.061 176.117 -0.086 0.000 0.999 231 I CA -0.071 61.173 61.300 -0.093 0.000 1.124 231 I CB 1.835 39.783 38.000 -0.085 0.000 1.289 231 I HN 0.373 nan 8.210 nan 0.000 0.441 232 I N 6.805 127.342 120.570 -0.055 0.000 2.347 232 I HA 0.265 4.435 4.170 -0.000 0.000 0.283 232 I C 1.066 177.108 176.117 -0.125 0.000 1.058 232 I CA -0.510 60.731 61.300 -0.098 0.000 1.202 232 I CB 0.705 38.726 38.000 0.035 0.000 1.386 232 I HN 0.620 nan 8.210 nan 0.000 0.475 233 K N 4.754 125.048 120.400 -0.177 0.000 2.281 233 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 233 K C 0.424 176.943 176.600 -0.135 0.000 1.046 233 K CA 1.095 57.297 56.287 -0.141 0.000 0.938 233 K CB 0.005 32.418 32.500 -0.145 0.000 0.737 233 K HN 0.604 nan 8.250 nan 0.000 0.458 234 R N -0.239 120.155 120.500 -0.177 0.000 2.707 234 R HA 0.290 4.630 4.340 -0.000 0.000 0.272 234 R C -1.477 174.693 176.300 -0.217 0.000 1.011 234 R CA -1.099 54.901 56.100 -0.167 0.000 0.893 234 R CB 1.054 31.256 30.300 -0.163 0.000 1.233 234 R HN -0.257 nan 8.270 nan 0.000 0.464 235 K N 2.602 122.891 120.400 -0.186 0.000 2.299 235 K HA 0.359 4.679 4.320 -0.000 0.000 0.268 235 K C -2.182 174.259 176.600 -0.266 0.000 1.075 235 K CA -1.783 54.377 56.287 -0.211 0.000 0.936 235 K CB 0.906 33.339 32.500 -0.111 0.000 1.228 235 K HN 0.465 nan 8.250 nan 0.000 0.454 236 P HA -0.002 nan 4.420 nan 0.000 0.270 236 P C 0.075 177.247 177.300 -0.212 0.000 1.223 236 P CA -0.217 62.645 63.100 -0.396 0.000 0.785 236 P CB 0.768 32.041 31.700 -0.711 0.000 0.923 237 E N 0.134 120.262 120.200 -0.120 0.000 2.268 237 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 237 E C 0.045 176.632 176.600 -0.021 0.000 0.995 237 E CA 0.632 57.001 56.400 -0.051 0.000 0.836 237 E CB 0.175 29.864 29.700 -0.019 0.000 0.763 237 E HN 0.540 nan 8.360 nan 0.000 0.491 238 S N -1.898 113.793 115.700 -0.016 0.000 2.672 238 S HA 0.193 4.663 4.470 -0.000 0.000 0.271 238 S C 0.370 174.991 174.600 0.035 0.000 1.171 238 S CA -0.838 57.363 58.200 0.002 0.000 0.817 238 S CB 0.376 63.618 63.200 0.071 0.000 1.150 238 S HN 0.085 nan 8.310 nan 0.000 0.478 239 I N -0.051 120.446 120.570 -0.121 0.000 3.111 239 I HA 0.144 4.314 4.170 -0.000 0.000 0.272 239 I C 0.662 176.736 176.117 -0.071 0.000 1.268 239 I CA 0.861 62.123 61.300 -0.063 0.000 1.467 239 I CB -0.215 37.570 38.000 -0.359 0.000 1.087 239 I HN 0.621 nan 8.210 nan 0.000 0.467 240 F N 0.699 120.788 119.950 0.231 0.000 2.512 240 F HA 0.043 4.570 4.527 -0.000 0.000 0.296 240 F C 0.931 176.844 175.800 0.188 0.000 1.110 240 F CA 0.139 58.249 58.000 0.184 0.000 1.446 240 F CB -0.565 38.508 39.000 0.120 0.000 1.092 240 F HN 0.265 nan 8.300 nan 0.000 0.554 241 D N -1.961 118.624 120.400 0.309 0.000 3.123 241 D HA 0.130 4.770 4.640 -0.000 0.000 0.305 241 D C -0.571 175.816 176.300 0.145 0.000 1.373 241 D CA -0.249 53.876 54.000 0.208 0.000 0.889 241 D CB -0.651 40.221 40.800 0.120 0.000 1.070 241 D HN 0.012 nan 8.370 nan 0.000 0.494 242 Y N 0.273 120.638 120.300 0.108 0.000 2.392 242 Y HA 0.632 5.181 4.550 -0.000 0.000 0.323 242 Y C 1.039 177.017 175.900 0.131 0.000 1.291 242 Y CA -0.722 57.425 58.100 0.078 0.000 1.345 242 Y CB 0.972 39.520 38.460 0.148 0.000 1.320 242 Y HN -0.053 nan 8.280 nan 0.000 0.518 243 R N 0.046 120.699 120.500 0.256 0.000 2.817 243 R HA 0.190 4.529 4.340 -0.000 0.000 0.268 243 R C 0.292 176.768 176.300 0.293 0.000 1.027 243 R CA -0.916 55.343 56.100 0.266 0.000 0.928 243 R CB 0.741 31.143 30.300 0.169 0.000 1.228 243 R HN 0.709 nan 8.270 nan 0.000 0.469 244 F N 1.872 121.916 119.950 0.157 0.000 2.216 244 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 244 F C 1.387 177.252 175.800 0.108 0.000 1.085 244 F CA 1.768 59.848 58.000 0.133 0.000 1.326 244 F CB 0.420 39.392 39.000 -0.047 0.000 1.027 244 F HN 0.619 nan 8.300 nan 0.000 0.497 245 E N 0.370 120.660 120.200 0.149 0.000 2.204 245 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 245 E C 1.510 178.007 176.600 -0.173 0.000 0.990 245 E CA 1.371 57.775 56.400 0.008 0.000 0.821 245 E CB -0.485 29.243 29.700 0.048 0.000 0.750 245 E HN 0.438 nan 8.360 nan 0.000 0.477 246 D N -0.714 119.488 120.400 -0.330 0.000 2.378 246 D HA -0.032 4.608 4.640 -0.000 0.000 0.227 246 D C -0.426 175.413 176.300 -0.767 0.000 1.012 246 D CA 0.548 54.202 54.000 -0.577 0.000 0.905 246 D CB -0.016 40.347 40.800 -0.728 0.000 0.895 246 D HN 0.121 nan 8.370 nan 0.000 0.532 247 F N 0.148 119.964 119.950 -0.225 0.000 2.520 247 F HA 0.537 5.064 4.527 -0.000 0.000 0.322 247 F C 0.379 175.970 175.800 -0.348 0.000 1.103 247 F CA -1.101 56.718 58.000 -0.302 0.000 0.926 247 F CB 2.044 40.813 39.000 -0.384 0.000 1.154 247 F HN -0.424 nan 8.300 nan 0.000 0.453 248 E N 2.457 122.576 120.200 -0.136 0.000 2.390 248 E HA 0.684 5.034 4.350 -0.000 0.000 0.277 248 E C -1.482 174.991 176.600 -0.212 0.000 0.939 248 E CA -0.667 55.630 56.400 -0.173 0.000 0.769 248 E CB 2.082 31.706 29.700 -0.128 0.000 1.251 248 E HN 0.513 nan 8.360 nan 0.000 0.450 249 I N 0.828 121.285 120.570 -0.187 0.000 2.493 249 I HA 0.484 4.654 4.170 -0.000 0.000 0.279 249 I C -0.298 175.780 176.117 -0.066 0.000 1.045 249 I CA -0.966 60.224 61.300 -0.184 0.000 1.106 249 I CB 1.424 39.258 38.000 -0.277 0.000 1.216 249 I HN 0.368 nan 8.210 nan 0.000 0.459 250 E N 3.900 124.072 120.200 -0.048 0.000 2.319 250 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 250 E C 0.884 177.503 176.600 0.032 0.000 1.050 250 E CA -0.541 55.858 56.400 -0.003 0.000 0.878 250 E CB 1.339 31.032 29.700 -0.011 0.000 1.066 250 E HN 0.917 nan 8.360 nan 0.000 0.406 251 G N 1.326 110.154 108.800 0.046 0.000 2.179 251 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 251 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 251 G C -0.585 174.382 174.900 0.112 0.000 1.010 251 G CA 0.581 45.716 45.100 0.057 0.000 0.736 251 G HN 0.594 nan 8.290 nan 0.000 0.513 252 Y N 1.415 121.700 120.300 -0.026 0.000 2.650 252 Y HA 0.526 5.077 4.550 0.000 0.000 0.343 252 Y C 0.006 175.890 175.900 -0.026 0.000 1.078 252 Y CA -1.860 56.225 58.100 -0.025 0.000 1.356 252 Y CB 0.613 39.051 38.460 -0.037 0.000 1.204 252 Y HN 0.155 nan 8.280 nan 0.000 0.508 253 D N 8.822 129.101 120.400 -0.200 0.000 2.493 253 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 253 D C -2.847 173.236 176.300 -0.362 0.000 1.117 253 D CA -2.141 51.692 54.000 -0.278 0.000 0.930 253 D CB 0.914 41.628 40.800 -0.143 0.000 1.010 253 D HN 0.268 nan 8.370 nan 0.000 0.514 254 P HA 0.192 nan 4.420 nan 0.000 0.281 254 P C -0.278 176.888 177.300 -0.223 0.000 1.281 254 P CA -0.471 62.404 63.100 -0.374 0.000 0.811 254 P CB 1.189 32.551 31.700 -0.562 0.000 1.154 255 H N -0.255 118.740 119.070 -0.124 0.000 2.547 255 H HA 0.214 4.770 4.556 -0.000 0.000 0.362 255 H C -1.641 173.656 175.328 -0.051 0.000 1.181 255 H CA -1.173 54.836 56.048 -0.064 0.000 1.376 255 H CB 0.096 29.842 29.762 -0.028 0.000 1.488 255 H HN 0.337 nan 8.280 nan 0.000 0.583 256 P HA -0.122 nan 4.420 nan 0.000 0.266 256 P C 1.028 178.376 177.300 0.080 0.000 1.186 256 P CA 0.399 63.540 63.100 0.069 0.000 0.767 256 P CB 0.328 32.069 31.700 0.068 0.000 0.820 257 G N 3.387 112.238 108.800 0.086 0.000 2.547 257 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.221 257 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.221 257 G C 0.605 175.579 174.900 0.122 0.000 1.140 257 G CA 0.402 45.569 45.100 0.113 0.000 0.760 257 G HN 0.706 nan 8.290 nan 0.000 0.583 258 I N -0.565 120.087 120.570 0.138 0.000 8.555 258 I HA -0.159 4.011 4.170 -0.000 0.000 0.126 258 I C -0.372 175.874 176.117 0.215 0.000 1.837 258 I CA -0.019 61.392 61.300 0.185 0.000 2.075 258 I CB -0.375 37.794 38.000 0.282 0.000 3.814 258 I HN 0.076 nan 8.210 nan 0.000 0.181 259 K N 5.803 126.298 120.400 0.159 0.000 2.248 259 K HA 0.777 5.097 4.320 -0.000 0.000 0.281 259 K C -0.033 176.638 176.600 0.118 0.000 1.054 259 K CA -0.180 56.188 56.287 0.136 0.000 0.903 259 K CB 1.764 34.316 32.500 0.087 0.000 1.077 259 K HN 0.643 nan 8.250 nan 0.000 0.474 260 A N 5.027 127.930 122.820 0.138 0.000 2.414 260 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 260 A C -2.518 175.137 177.584 0.118 0.000 1.054 260 A CA -1.398 50.681 52.037 0.070 0.000 0.724 260 A CB 1.030 20.021 19.000 -0.016 0.000 1.267 260 A HN 0.482 nan 8.150 nan 0.000 0.418 261 P HA 0.268 nan 4.420 nan 0.000 0.276 261 P C -0.457 176.940 177.300 0.160 0.000 1.235 261 P CA 0.037 63.214 63.100 0.128 0.000 0.772 261 P CB 1.284 33.035 31.700 0.085 0.000 0.871 262 V N 3.065 123.027 119.914 0.081 0.000 2.567 262 V HA 0.539 4.659 4.120 -0.000 0.000 0.289 262 V C 0.074 176.149 176.094 -0.031 0.000 1.049 262 V CA -0.549 61.789 62.300 0.064 0.000 0.969 262 V CB 1.192 33.059 31.823 0.073 0.000 0.995 262 V HN 0.819 nan 8.190 nan 0.000 0.471 263 A N 7.132 129.883 122.820 -0.116 0.000 2.301 263 A HA 0.830 5.150 4.320 -0.000 0.000 0.312 263 A C -0.582 176.992 177.584 -0.016 0.000 1.182 263 A CA -0.437 51.487 52.037 -0.188 0.000 0.826 263 A CB 0.502 19.161 19.000 -0.567 0.000 1.134 263 A HN 0.777 nan 8.150 nan 0.000 0.501 264 I N 0.000 120.566 120.570 -0.006 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.333 61.300 0.056 0.000 1.566 264 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494