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 1tls_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.641 176.600 0.068 0.000 0.988 2 K CA 0.000 56.335 56.287 0.080 0.000 0.838 2 K CB 0.000 32.531 32.500 0.052 0.000 1.064 3 Q N -0.008 119.841 119.800 0.082 0.000 2.084 3 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 3 Q C 1.692 177.750 176.000 0.097 0.000 0.978 3 Q CA 2.183 58.005 55.803 0.032 0.000 0.844 3 Q CB -0.344 28.309 28.738 -0.141 0.000 0.898 3 Q HN 0.440 nan 8.270 nan 0.000 0.426 4 Y N 0.720 121.055 120.300 0.058 0.000 2.145 4 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 4 Y C 1.617 177.493 175.900 -0.041 0.000 1.145 4 Y CA 1.430 59.529 58.100 -0.001 0.000 1.148 4 Y CB -0.218 38.246 38.460 0.006 0.000 0.981 4 Y HN 0.041 nan 8.280 nan 0.000 0.507 5 L N -0.139 120.971 121.223 -0.188 0.000 2.131 5 L HA -0.199 4.142 4.340 0.003 0.000 0.210 5 L C 2.279 179.040 176.870 -0.182 0.000 1.092 5 L CA 1.735 56.441 54.840 -0.223 0.000 0.759 5 L CB -0.497 41.528 42.059 -0.058 0.000 0.903 5 L HN 0.262 nan 8.230 nan 0.000 0.435 6 E N -0.185 119.949 120.200 -0.109 0.000 2.208 6 E HA -0.212 4.140 4.350 0.003 0.000 0.193 6 E C 1.968 178.489 176.600 -0.131 0.000 0.988 6 E CA 0.608 56.959 56.400 -0.080 0.000 0.828 6 E CB 0.065 29.751 29.700 -0.022 0.000 0.763 6 E HN 0.246 nan 8.360 nan 0.000 0.478 7 L N 0.275 121.376 121.223 -0.203 0.000 2.044 7 L HA -0.114 4.228 4.340 0.003 0.000 0.205 7 L C 1.950 178.642 176.870 -0.297 0.000 1.075 7 L CA 1.666 56.310 54.840 -0.327 0.000 0.747 7 L CB -0.300 41.551 42.059 -0.346 0.000 0.903 7 L HN 0.137 nan 8.230 nan 0.000 0.435 8 M N -0.961 118.434 119.600 -0.341 0.000 2.073 8 M HA -0.271 4.210 4.480 0.003 0.000 0.258 8 M C 2.373 178.562 176.300 -0.185 0.000 1.070 8 M CA 2.102 57.233 55.300 -0.282 0.000 1.103 8 M CB -0.588 31.809 32.600 -0.338 0.000 1.321 8 M HN 0.307 nan 8.290 nan 0.000 0.405 9 Q N 0.706 120.411 119.800 -0.159 0.000 2.181 9 Q HA -0.167 4.174 4.340 0.003 0.000 0.205 9 Q C 1.794 177.747 176.000 -0.077 0.000 0.980 9 Q CA 1.712 57.457 55.803 -0.097 0.000 0.862 9 Q CB -0.265 28.431 28.738 -0.070 0.000 0.905 9 Q HN 0.391 nan 8.270 nan 0.000 0.429 10 K N -1.103 119.234 120.400 -0.106 0.000 2.103 10 K HA -0.066 4.256 4.320 0.003 0.000 0.204 10 K C 1.764 178.325 176.600 -0.066 0.000 1.052 10 K CA 1.115 57.352 56.287 -0.083 0.000 0.945 10 K CB 0.099 32.529 32.500 -0.117 0.000 0.722 10 K HN 0.111 nan 8.250 nan 0.000 0.443 11 V N 1.990 121.852 119.914 -0.087 0.000 2.295 11 V HA -0.263 3.858 4.120 0.003 0.000 0.246 11 V C 2.340 178.420 176.094 -0.023 0.000 1.049 11 V CA 1.608 63.878 62.300 -0.050 0.000 1.024 11 V CB -0.391 31.396 31.823 -0.059 0.000 0.648 11 V HN 0.322 nan 8.190 nan 0.000 0.447 12 L N -0.047 121.157 121.223 -0.032 0.000 2.042 12 L HA -0.200 4.141 4.340 0.003 0.000 0.210 12 L C 2.291 179.169 176.870 0.014 0.000 1.076 12 L CA 1.667 56.507 54.840 -0.000 0.000 0.749 12 L CB -0.752 41.304 42.059 -0.004 0.000 0.893 12 L HN 0.371 nan 8.230 nan 0.000 0.432 13 D N -0.293 120.108 120.400 0.002 0.000 2.183 13 D HA -0.093 4.549 4.640 0.003 0.000 0.205 13 D C 1.425 177.731 176.300 0.011 0.000 0.962 13 D CA 1.026 55.031 54.000 0.009 0.000 0.849 13 D CB 0.117 40.920 40.800 0.006 0.000 0.978 13 D HN 0.466 nan 8.370 nan 0.000 0.488 14 E N 0.049 120.254 120.200 0.009 0.000 2.660 14 E HA 0.280 4.632 4.350 0.003 0.000 0.216 14 E C 0.768 177.382 176.600 0.022 0.000 0.986 14 E CA -0.298 56.113 56.400 0.018 0.000 1.037 14 E CB 1.283 30.996 29.700 0.022 0.000 1.041 14 E HN -0.020 nan 8.360 nan 0.000 0.480 15 G N 1.176 109.988 108.800 0.019 0.000 2.467 15 G HA2 0.296 4.258 3.960 0.003 0.000 0.257 15 G HA3 0.296 4.258 3.960 0.003 0.000 0.257 15 G C -0.072 174.840 174.900 0.021 0.000 1.227 15 G CA -0.048 45.066 45.100 0.024 0.000 0.835 15 G HN -0.089 nan 8.290 nan 0.000 0.556 16 T N 1.494 116.060 114.554 0.021 0.000 2.895 16 T HA 0.361 4.713 4.350 0.003 0.000 0.283 16 T C 0.048 174.750 174.700 0.003 0.000 1.014 16 T CA -0.528 61.579 62.100 0.012 0.000 1.037 16 T CB 1.685 70.558 68.868 0.008 0.000 1.006 16 T HN 0.512 nan 8.240 nan 0.000 0.468 17 Q N 1.747 121.547 119.800 -0.000 0.000 2.304 17 Q HA 0.353 4.694 4.340 0.003 0.000 0.260 17 Q C -0.384 175.607 176.000 -0.015 0.000 0.965 17 Q CA 0.129 55.928 55.803 -0.006 0.000 0.898 17 Q CB 1.010 29.747 28.738 -0.002 0.000 1.196 17 Q HN 0.386 nan 8.270 nan 0.000 0.402 18 K N 2.068 122.451 120.400 -0.028 0.000 2.469 18 K HA 0.370 4.691 4.320 0.003 0.000 0.254 18 K C -0.824 175.752 176.600 -0.039 0.000 0.939 18 K CA -0.831 55.433 56.287 -0.039 0.000 0.812 18 K CB 1.765 34.230 32.500 -0.059 0.000 1.301 18 K HN 0.524 nan 8.250 nan 0.000 0.433 19 N N 2.139 120.823 118.700 -0.026 0.000 2.493 19 N HA 0.192 4.934 4.740 0.003 0.000 0.275 19 N C -1.001 174.499 175.510 -0.016 0.000 1.186 19 N CA 0.120 53.164 53.050 -0.010 0.000 0.978 19 N CB 1.053 39.540 38.487 -0.000 0.000 1.184 19 N HN 0.638 nan 8.380 nan 0.000 0.487 20 D N -1.451 118.955 120.400 0.010 0.000 2.579 20 D HA 0.142 4.784 4.640 0.003 0.000 0.257 20 D C 0.630 176.967 176.300 0.060 0.000 1.176 20 D CA -0.621 53.389 54.000 0.018 0.000 0.914 20 D CB 1.530 42.334 40.800 0.006 0.000 1.431 20 D HN 0.371 nan 8.370 nan 0.000 0.454 21 R N -0.279 120.267 120.500 0.076 0.000 2.119 21 R HA -0.195 4.146 4.340 0.003 0.000 0.246 21 R C 1.735 178.095 176.300 0.099 0.000 1.146 21 R CA 2.680 58.834 56.100 0.091 0.000 0.962 21 R CB -0.721 29.648 30.300 0.115 0.000 0.863 21 R HN 0.673 nan 8.270 nan 0.000 0.442 22 T N -2.915 111.715 114.554 0.126 0.000 3.163 22 T HA 0.090 4.442 4.350 0.003 0.000 0.260 22 T C 1.265 176.005 174.700 0.067 0.000 1.156 22 T CA 0.722 62.881 62.100 0.099 0.000 1.072 22 T CB -0.070 68.847 68.868 0.081 0.000 0.937 22 T HN 0.525 nan 8.240 nan 0.000 0.528 23 G N 0.469 109.311 108.800 0.068 0.000 2.203 23 G HA2 -0.308 3.654 3.960 0.003 0.000 0.263 23 G HA3 -0.308 3.654 3.960 0.003 0.000 0.263 23 G C 0.712 175.641 174.900 0.047 0.000 1.012 23 G CA 0.755 45.884 45.100 0.048 0.000 0.749 23 G HN 0.580 nan 8.290 nan 0.000 0.512 24 T N -0.422 114.177 114.554 0.075 0.000 3.010 24 T HA 0.457 4.809 4.350 0.003 0.000 0.252 24 T C 1.542 176.295 174.700 0.089 0.000 1.047 24 T CA 1.479 63.625 62.100 0.077 0.000 1.140 24 T CB 0.128 69.052 68.868 0.092 0.000 0.885 24 T HN 2.151 nan 8.240 nan 0.000 0.464 25 G N 1.721 110.582 108.800 0.101 0.000 2.895 25 G HA2 0.105 4.067 3.960 0.003 0.000 0.686 25 G HA3 0.105 4.067 3.960 0.003 0.000 0.686 25 G C -0.186 174.730 174.900 0.025 0.000 1.108 25 G CA -0.466 44.659 45.100 0.041 0.000 0.761 25 G HN 0.736 nan 8.290 nan 0.000 0.611 26 T N -0.456 114.055 114.554 -0.071 0.000 2.864 26 T HA 0.805 5.156 4.350 0.003 0.000 0.289 26 T C -0.461 174.201 174.700 -0.064 0.000 1.082 26 T CA -0.992 61.024 62.100 -0.141 0.000 1.009 26 T CB 2.296 70.935 68.868 -0.382 0.000 1.234 26 T HN 1.568 nan 8.240 nan 0.000 0.526 27 L N 2.818 124.017 121.223 -0.040 0.000 2.342 27 L HA 0.636 4.977 4.340 0.003 0.000 0.276 27 L C -0.405 176.480 176.870 0.025 0.000 0.997 27 L CA -0.301 54.538 54.840 -0.001 0.000 0.838 27 L CB 1.056 43.122 42.059 0.011 0.000 1.224 27 L HN 1.105 nan 8.230 nan 0.000 0.416 28 S N 6.338 122.057 115.700 0.031 0.000 2.568 28 S HA 0.800 5.271 4.470 0.003 0.000 0.293 28 S C -0.520 174.130 174.600 0.083 0.000 1.089 28 S CA -0.739 57.508 58.200 0.078 0.000 0.945 28 S CB 2.378 65.615 63.200 0.061 0.000 1.077 28 S HN 0.597 nan 8.310 nan 0.000 0.485 29 I N -0.550 120.088 120.570 0.114 0.000 2.957 29 I HA 0.828 5.000 4.170 0.003 0.000 0.310 29 I C -1.660 174.593 176.117 0.225 0.000 1.063 29 I CA -1.261 60.116 61.300 0.128 0.000 1.033 29 I CB 1.997 40.043 38.000 0.076 0.000 1.230 29 I HN 0.655 nan 8.210 nan 0.000 0.447 30 F N 2.547 122.527 119.950 0.050 0.000 2.539 30 F HA 0.746 5.274 4.527 0.002 0.000 0.328 30 F C 0.178 176.010 175.800 0.053 0.000 1.148 30 F CA -0.027 58.002 58.000 0.048 0.000 0.940 30 F CB 1.349 40.370 39.000 0.035 0.000 1.194 30 F HN 0.988 nan 8.300 nan 0.000 0.438 31 G N 5.214 113.769 108.800 -0.409 0.000 3.402 31 G HA2 0.007 3.968 3.960 0.003 0.000 0.686 31 G HA3 0.007 3.968 3.960 0.003 0.000 0.686 31 G C -1.619 173.247 174.900 -0.056 0.000 0.983 31 G CA -0.315 44.562 45.100 -0.373 0.000 0.821 31 G HN 1.150 nan 8.290 nan 0.000 0.500 32 H N 1.381 120.351 119.070 -0.167 0.000 3.017 32 H HA 0.772 5.329 4.556 0.002 0.000 0.346 32 H C -1.014 174.277 175.328 -0.061 0.000 1.286 32 H CA -0.484 55.547 56.048 -0.028 0.000 1.120 32 H CB 2.515 32.364 29.762 0.145 0.000 1.860 32 H HN 0.776 nan 8.280 nan 0.000 0.542 33 Q N 2.998 122.432 119.800 -0.609 0.000 2.378 33 Q HA 0.391 4.732 4.340 0.003 0.000 0.262 33 Q C -1.753 174.038 176.000 -0.348 0.000 0.978 33 Q CA -0.676 54.938 55.803 -0.315 0.000 0.918 33 Q CB 2.250 30.823 28.738 -0.275 0.000 1.415 33 Q HN 0.646 nan 8.270 nan 0.000 0.409 34 M N 1.489 121.035 119.600 -0.089 0.000 2.484 34 M HA 0.649 5.130 4.480 0.003 0.000 0.289 34 M C -1.389 174.737 176.300 -0.289 0.000 1.206 34 M CA -0.997 54.190 55.300 -0.189 0.000 0.892 34 M CB 2.744 35.243 32.600 -0.168 0.000 1.712 34 M HN 0.547 nan 8.290 nan 0.000 0.462 35 R N 1.702 121.941 120.500 -0.434 0.000 2.562 35 R HA 0.780 5.122 4.340 0.003 0.000 0.298 35 R C -2.179 173.806 176.300 -0.525 0.000 0.961 35 R CA -0.377 55.514 56.100 -0.348 0.000 0.881 35 R CB 1.577 31.756 30.300 -0.202 0.000 1.159 35 R HN 0.753 nan 8.270 nan 0.000 0.450 36 F N 2.404 122.367 119.950 0.021 0.000 2.499 36 F HA 0.301 4.830 4.527 0.003 0.000 0.333 36 F C 0.168 176.013 175.800 0.074 0.000 1.138 36 F CA -0.741 57.297 58.000 0.064 0.000 0.945 36 F CB 1.742 40.812 39.000 0.116 0.000 1.181 36 F HN 0.489 nan 8.300 nan 0.000 0.435 37 N N 4.271 123.084 118.700 0.188 0.000 2.401 37 N HA 0.208 4.949 4.740 0.003 0.000 0.255 37 N C 0.829 176.437 175.510 0.163 0.000 1.110 37 N CA -0.296 52.839 53.050 0.142 0.000 0.949 37 N CB 0.712 39.250 38.487 0.086 0.000 1.110 37 N HN 0.748 nan 8.380 nan 0.000 0.490 38 L N 2.558 123.875 121.223 0.156 0.000 2.549 38 L HA -0.147 4.194 4.340 0.003 0.000 0.230 38 L C 1.914 178.870 176.870 0.143 0.000 1.162 38 L CA 0.777 55.707 54.840 0.149 0.000 0.834 38 L CB -0.309 41.795 42.059 0.075 0.000 0.947 38 L HN 0.720 nan 8.230 nan 0.000 0.452 39 Q N -0.658 119.206 119.800 0.107 0.000 2.398 39 Q HA -0.082 4.259 4.340 0.003 0.000 0.204 39 Q C 1.125 177.186 176.000 0.102 0.000 0.932 39 Q CA 0.462 56.323 55.803 0.097 0.000 0.916 39 Q CB 0.246 29.024 28.738 0.066 0.000 1.024 39 Q HN 0.449 nan 8.270 nan 0.000 0.504 40 D N 0.263 120.727 120.400 0.107 0.000 2.183 40 D HA 0.033 4.674 4.640 0.003 0.000 0.203 40 D C 0.827 177.192 176.300 0.108 0.000 0.969 40 D CA 1.107 55.166 54.000 0.098 0.000 0.842 40 D CB 0.460 41.320 40.800 0.100 0.000 0.957 40 D HN 0.294 nan 8.370 nan 0.000 0.484 41 G N -0.928 107.953 108.800 0.135 0.000 2.337 41 G HA2 0.163 4.125 3.960 0.003 0.000 0.298 41 G HA3 0.163 4.125 3.960 0.003 0.000 0.298 41 G C -1.781 173.226 174.900 0.180 0.000 1.335 41 G CA -1.044 44.143 45.100 0.146 0.000 0.875 41 G HN -0.002 nan 8.290 nan 0.000 0.579 42 F N 2.920 122.869 119.950 -0.001 0.000 2.420 42 F HA 0.582 5.110 4.527 0.002 0.000 0.352 42 F C -1.427 174.310 175.800 -0.104 0.000 1.108 42 F CA -2.597 55.363 58.000 -0.067 0.000 1.162 42 F CB 1.674 40.563 39.000 -0.185 0.000 1.118 42 F HN 0.153 nan 8.300 nan 0.000 0.510 43 P HA 0.028 nan 4.420 nan 0.000 0.235 43 P C -0.809 176.079 177.300 -0.687 0.000 1.720 43 P CA 0.168 62.896 63.100 -0.619 0.000 1.003 43 P CB -0.040 31.249 31.700 -0.686 0.000 1.968 44 L N 2.423 123.377 121.223 -0.448 0.000 2.296 44 L HA 0.267 4.608 4.340 0.003 0.000 0.286 44 L C -0.067 176.697 176.870 -0.177 0.000 1.023 44 L CA -0.800 53.821 54.840 -0.365 0.000 0.812 44 L CB 1.758 43.586 42.059 -0.384 0.000 1.223 44 L HN -0.166 nan 8.230 nan 0.000 0.421 45 V N 4.511 124.317 119.914 -0.181 0.000 2.557 45 V HA 0.007 4.128 4.120 0.003 0.000 0.301 45 V C 1.473 177.667 176.094 0.167 0.000 1.026 45 V CA 1.202 63.457 62.300 -0.074 0.000 1.137 45 V CB 0.741 32.408 31.823 -0.260 0.000 0.917 45 V HN 1.029 nan 8.190 nan 0.000 0.484 46 T N -0.485 114.185 114.554 0.193 0.000 3.001 46 T HA -0.047 4.304 4.350 0.003 0.000 0.251 46 T C 1.323 176.162 174.700 0.233 0.000 1.040 46 T CA 0.522 62.757 62.100 0.226 0.000 0.985 46 T CB -0.046 68.939 68.868 0.195 0.000 1.011 46 T HN 0.745 nan 8.240 nan 0.000 0.509 47 T N -0.439 114.241 114.554 0.209 0.000 3.219 47 T HA 0.296 4.648 4.350 0.003 0.000 0.249 47 T C 0.208 174.967 174.700 0.099 0.000 1.099 47 T CA -0.385 61.819 62.100 0.173 0.000 0.988 47 T CB -0.403 68.489 68.868 0.039 0.000 0.999 47 T HN 0.626 nan 8.240 nan 0.000 0.550 48 K N 0.451 120.920 120.400 0.115 0.000 2.572 48 K HA 0.322 4.643 4.320 0.003 0.000 0.263 48 K C -1.355 175.295 176.600 0.083 0.000 0.932 48 K CA -0.843 55.488 56.287 0.073 0.000 0.838 48 K CB 1.888 34.384 32.500 -0.006 0.000 1.366 48 K HN 0.064 nan 8.250 nan 0.000 0.425 49 R N 3.221 123.767 120.500 0.077 0.000 2.401 49 R HA 0.231 4.572 4.340 0.003 0.000 0.299 49 R C -1.002 175.401 176.300 0.171 0.000 1.064 49 R CA -0.149 56.012 56.100 0.101 0.000 1.000 49 R CB 0.183 30.524 30.300 0.068 0.000 0.973 49 R HN 0.638 nan 8.270 nan 0.000 0.438 50 C N 3.225 122.683 119.300 0.265 0.000 2.397 50 C HA 0.288 4.749 4.460 0.003 0.000 0.343 50 C C 0.242 175.353 174.990 0.202 0.000 1.188 50 C CA -0.723 58.408 59.018 0.189 0.000 1.992 50 C CB 1.131 28.901 27.740 0.050 0.000 2.358 50 C HN 0.772 nan 8.230 nan 0.000 0.518 51 H N 2.323 121.428 119.070 0.059 0.000 2.821 51 H HA 0.196 4.753 4.556 0.002 0.000 0.262 51 H C 0.789 176.053 175.328 -0.105 0.000 1.402 51 H CA -0.085 55.984 56.048 0.035 0.000 1.293 51 H CB 0.368 30.206 29.762 0.127 0.000 1.533 51 H HN 0.725 nan 8.280 nan 0.000 0.528 52 L N 3.535 124.610 121.223 -0.247 0.000 2.079 52 L HA -0.214 4.128 4.340 0.003 0.000 0.210 52 L C 2.882 179.617 176.870 -0.226 0.000 1.081 52 L CA 1.099 55.778 54.840 -0.269 0.000 0.752 52 L CB -0.208 41.732 42.059 -0.198 0.000 0.896 52 L HN 0.552 nan 8.230 nan 0.000 0.433 53 R N -0.698 119.620 120.500 -0.304 0.000 2.103 53 R HA -0.194 4.148 4.340 0.003 0.000 0.242 53 R C 2.294 178.560 176.300 -0.057 0.000 1.142 53 R CA 2.059 58.072 56.100 -0.145 0.000 0.960 53 R CB -0.165 29.891 30.300 -0.406 0.000 0.858 53 R HN 0.267 nan 8.270 nan 0.000 0.439 54 S N 0.416 116.045 115.700 -0.118 0.000 2.387 54 S HA -0.047 4.425 4.470 0.003 0.000 0.226 54 S C 1.892 176.486 174.600 -0.009 0.000 1.026 54 S CA 1.025 59.313 58.200 0.147 0.000 0.972 54 S CB -0.084 63.425 63.200 0.515 0.000 0.814 54 S HN 0.269 nan 8.310 nan 0.000 0.477 55 I N 1.413 121.809 120.570 -0.291 0.000 2.142 55 I HA -0.201 3.971 4.170 0.003 0.000 0.240 55 I C 2.002 177.992 176.117 -0.210 0.000 1.078 55 I CA 1.305 62.365 61.300 -0.399 0.000 1.343 55 I CB -0.375 37.294 38.000 -0.551 0.000 1.046 55 I HN 0.252 nan 8.210 nan 0.000 0.405 56 I N -0.345 120.112 120.570 -0.188 0.000 2.179 56 I HA -0.322 3.850 4.170 0.003 0.000 0.242 56 I C 2.620 178.695 176.117 -0.070 0.000 1.088 56 I CA 1.313 62.496 61.300 -0.194 0.000 1.357 56 I CB -0.795 37.076 38.000 -0.216 0.000 1.051 56 I HN 0.319 nan 8.210 nan 0.000 0.409 57 H N 0.563 119.703 119.070 0.117 0.000 2.353 57 H HA -0.183 4.375 4.556 0.003 0.000 0.300 57 H C 2.149 177.584 175.328 0.177 0.000 1.090 57 H CA 1.631 57.791 56.048 0.186 0.000 1.327 57 H CB -0.131 29.650 29.762 0.031 0.000 1.383 57 H HN 0.447 nan 8.280 nan 0.000 0.508 58 E N 0.355 120.628 120.200 0.123 0.000 2.051 58 E HA -0.150 4.201 4.350 0.003 0.000 0.192 58 E C 2.251 178.646 176.600 -0.341 0.000 0.991 58 E CA 0.743 57.111 56.400 -0.054 0.000 0.799 58 E CB -0.025 29.652 29.700 -0.038 0.000 0.748 58 E HN 0.176 nan 8.360 nan 0.000 0.449 59 L N 1.053 122.124 121.223 -0.254 0.000 2.093 59 L HA -0.135 4.206 4.340 0.003 0.000 0.208 59 L C 2.170 179.063 176.870 0.038 0.000 1.085 59 L CA 1.379 56.126 54.840 -0.155 0.000 0.755 59 L CB -0.326 41.684 42.059 -0.083 0.000 0.904 59 L HN 0.199 nan 8.230 nan 0.000 0.435 60 L N -2.141 119.139 121.223 0.096 0.000 2.083 60 L HA -0.232 4.110 4.340 0.003 0.000 0.209 60 L C 2.381 179.305 176.870 0.091 0.000 1.083 60 L CA 1.543 56.480 54.840 0.162 0.000 0.752 60 L CB -0.898 41.308 42.059 0.244 0.000 0.899 60 L HN 0.509 nan 8.230 nan 0.000 0.433 61 W N 0.877 122.063 121.300 -0.191 0.000 2.381 61 W HA -0.168 4.493 4.660 0.001 0.000 0.301 61 W C 2.222 178.674 176.519 -0.111 0.000 1.205 61 W CA 1.042 58.215 57.345 -0.287 0.000 1.285 61 W CB -0.308 29.043 29.460 -0.181 0.000 1.133 61 W HN -0.032 nan 8.180 nan 0.000 0.521 62 F N 0.675 120.586 119.950 -0.066 0.000 2.069 62 F HA -0.195 4.333 4.527 0.002 0.000 0.298 62 F C 2.309 178.069 175.800 -0.067 0.000 1.113 62 F CA 1.525 59.304 58.000 -0.368 0.000 1.214 62 F CB -1.636 36.962 39.000 -0.671 0.000 0.978 62 F HN -0.191 nan 8.300 nan 0.000 0.474 63 L N -0.578 120.872 121.223 0.379 0.000 2.261 63 L HA -0.230 4.111 4.340 0.003 0.000 0.216 63 L C 2.250 179.342 176.870 0.371 0.000 1.114 63 L CA 1.156 56.302 54.840 0.510 0.000 0.777 63 L CB -0.790 41.564 42.059 0.492 0.000 0.910 63 L HN 0.252 nan 8.230 nan 0.000 0.440 64 Q N -0.198 119.690 119.800 0.146 0.000 2.311 64 Q HA 0.009 4.351 4.340 0.003 0.000 0.203 64 Q C 1.465 177.427 176.000 -0.063 0.000 0.954 64 Q CA 0.760 56.570 55.803 0.012 0.000 0.885 64 Q CB 0.180 28.874 28.738 -0.073 0.000 0.963 64 Q HN 0.596 nan 8.270 nan 0.000 0.471 65 G N 1.517 110.273 108.800 -0.074 0.000 2.132 65 G HA2 -0.213 3.748 3.960 0.003 0.000 0.228 65 G HA3 -0.213 3.748 3.960 0.003 0.000 0.228 65 G C -0.516 174.257 174.900 -0.212 0.000 1.000 65 G CA 0.129 45.163 45.100 -0.110 0.000 0.693 65 G HN 0.301 nan 8.290 nan 0.000 0.515 66 D N 0.307 120.502 120.400 -0.342 0.000 2.255 66 D HA 0.621 5.262 4.640 0.003 0.000 0.249 66 D C 1.488 177.372 176.300 -0.692 0.000 1.078 66 D CA 0.639 54.401 54.000 -0.396 0.000 0.896 66 D CB 1.099 41.756 40.800 -0.238 0.000 1.194 66 D HN 0.357 nan 8.370 nan 0.000 0.429 67 T N -0.184 114.163 114.554 -0.345 0.000 3.275 67 T HA 0.205 4.556 4.350 0.003 0.000 0.298 67 T C 0.184 174.940 174.700 0.092 0.000 0.988 67 T CA -0.740 61.191 62.100 -0.282 0.000 0.936 67 T CB -0.220 68.500 68.868 -0.247 0.000 1.159 67 T HN 0.254 nan 8.240 nan 0.000 0.519 68 N N 1.596 120.454 118.700 0.263 0.000 2.314 68 N HA 0.365 5.106 4.740 0.003 0.000 0.304 68 N C 1.037 176.786 175.510 0.400 0.000 1.073 68 N CA -0.647 52.563 53.050 0.266 0.000 0.822 68 N CB 2.070 40.648 38.487 0.153 0.000 1.280 68 N HN 0.386 nan 8.380 nan 0.000 0.489 69 I N 0.690 121.347 120.570 0.144 0.000 3.291 69 I HA 0.086 4.258 4.170 0.003 0.000 0.279 69 I C 1.805 177.743 176.117 -0.299 0.000 1.294 69 I CA 0.389 61.585 61.300 -0.173 0.000 1.428 69 I CB -0.130 37.698 38.000 -0.286 0.000 1.070 69 I HN 0.385 nan 8.210 nan 0.000 0.478 70 A N 2.018 124.796 122.820 -0.069 0.000 1.884 70 A HA -0.319 4.003 4.320 0.003 0.000 0.219 70 A C 2.352 179.950 177.584 0.023 0.000 1.197 70 A CA 2.320 54.362 52.037 0.008 0.000 0.637 70 A CB -1.364 17.688 19.000 0.087 0.000 0.827 70 A HN 0.705 nan 8.150 nan 0.000 0.450 71 Y N 0.450 120.742 120.300 -0.015 0.000 2.128 71 Y HA -0.212 4.339 4.550 0.002 0.000 0.284 71 Y C 2.000 177.806 175.900 -0.155 0.000 1.154 71 Y CA 2.029 60.117 58.100 -0.019 0.000 1.149 71 Y CB -0.345 38.188 38.460 0.122 0.000 0.976 71 Y HN 0.222 nan 8.280 nan 0.000 0.505 72 L N -0.737 120.284 121.223 -0.337 0.000 2.083 72 L HA -0.266 4.075 4.340 0.003 0.000 0.209 72 L C 2.452 179.165 176.870 -0.262 0.000 1.083 72 L CA 1.395 55.965 54.840 -0.450 0.000 0.752 72 L CB -0.773 40.950 42.059 -0.559 0.000 0.899 72 L HN 0.350 nan 8.230 nan 0.000 0.433 73 H N 0.400 119.328 119.070 -0.238 0.000 2.299 73 H HA -0.140 4.417 4.556 0.002 0.000 0.302 73 H C 2.141 177.338 175.328 -0.219 0.000 1.078 73 H CA 1.276 57.218 56.048 -0.175 0.000 1.323 73 H CB -0.264 29.441 29.762 -0.095 0.000 1.381 73 H HN 0.338 nan 8.280 nan 0.000 0.498 74 E N 0.103 120.248 120.200 -0.091 0.000 2.233 74 E HA -0.211 4.141 4.350 0.003 0.000 0.199 74 E C 0.885 177.308 176.600 -0.295 0.000 1.004 74 E CA 1.483 57.778 56.400 -0.175 0.000 0.819 74 E CB -0.213 29.381 29.700 -0.177 0.000 0.738 74 E HN 0.546 nan 8.360 nan 0.000 0.478 75 N N 0.059 118.488 118.700 -0.452 0.000 2.203 75 N HA 0.080 4.822 4.740 0.003 0.000 0.207 75 N C -0.523 174.753 175.510 -0.389 0.000 1.130 75 N CA -0.113 52.575 53.050 -0.604 0.000 0.861 75 N CB 0.599 38.337 38.487 -1.247 0.000 1.005 75 N HN 0.024 nan 8.380 nan 0.000 0.507 76 N N 0.238 118.805 118.700 -0.222 0.000 2.754 76 N HA -0.151 4.590 4.740 0.003 0.000 0.248 76 N C -1.352 174.130 175.510 -0.047 0.000 1.093 76 N CA 0.446 53.427 53.050 -0.115 0.000 0.699 76 N CB -0.867 37.557 38.487 -0.105 0.000 1.016 76 N HN -0.014 nan 8.380 nan 0.000 0.552 77 V N 1.145 121.035 119.914 -0.040 0.000 2.409 77 V HA 0.387 4.509 4.120 0.003 0.000 0.291 77 V C 1.073 177.215 176.094 0.080 0.000 1.020 77 V CA 0.093 62.411 62.300 0.030 0.000 0.848 77 V CB 1.746 33.566 31.823 -0.005 0.000 0.990 77 V HN 0.374 nan 8.190 nan 0.000 0.430 78 T N 0.618 115.229 114.554 0.096 0.000 3.339 78 T HA 0.192 4.544 4.350 0.003 0.000 0.292 78 T C 1.112 175.877 174.700 0.109 0.000 1.012 78 T CA 0.133 62.310 62.100 0.128 0.000 0.937 78 T CB -0.406 68.509 68.868 0.077 0.000 1.164 78 T HN 0.540 nan 8.240 nan 0.000 0.509 79 I N -3.799 116.841 120.570 0.117 0.000 2.756 79 I HA 0.304 4.476 4.170 0.003 0.000 0.262 79 I C 1.382 177.528 176.117 0.049 0.000 1.225 79 I CA 0.534 61.860 61.300 0.043 0.000 1.472 79 I CB -0.442 37.577 38.000 0.030 0.000 1.094 79 I HN 0.221 nan 8.210 nan 0.000 0.454 80 W N 1.052 122.487 121.300 0.224 0.000 3.008 80 W HA 0.229 4.890 4.660 0.002 0.000 0.355 80 W C 1.474 178.193 176.519 0.334 0.000 1.095 80 W CA -0.396 57.192 57.345 0.404 0.000 1.738 80 W CB 0.157 29.754 29.460 0.229 0.000 1.091 80 W HN -0.008 nan 8.180 nan 0.000 0.574 81 D N 0.959 121.539 120.400 0.300 0.000 2.116 81 D HA -0.226 4.415 4.640 0.003 0.000 0.193 81 D C 1.499 177.801 176.300 0.004 0.000 0.998 81 D CA 1.652 55.742 54.000 0.151 0.000 0.836 81 D CB -0.205 40.658 40.800 0.105 0.000 0.951 81 D HN 0.177 nan 8.370 nan 0.000 0.449 82 E N -0.849 119.175 120.200 -0.293 0.000 2.333 82 E HA -0.123 4.229 4.350 0.003 0.000 0.198 82 E C 1.477 177.649 176.600 -0.713 0.000 1.007 82 E CA 0.595 56.574 56.400 -0.702 0.000 0.845 82 E CB -0.085 28.788 29.700 -1.379 0.000 0.766 82 E HN 0.515 nan 8.360 nan 0.000 0.507 83 W N -0.251 121.155 121.300 0.176 0.000 3.058 83 W HA 0.466 5.128 4.660 0.003 0.000 0.306 83 W C 0.414 177.046 176.519 0.189 0.000 1.188 83 W CA -0.335 57.132 57.345 0.203 0.000 1.651 83 W CB -0.035 29.619 29.460 0.322 0.000 1.051 83 W HN -0.102 nan 8.180 nan 0.000 0.592 84 A N 2.544 125.556 122.820 0.321 0.000 2.425 84 A HA 0.215 4.536 4.320 0.003 0.000 0.249 84 A C 0.401 178.067 177.584 0.137 0.000 1.084 84 A CA -0.030 52.145 52.037 0.231 0.000 0.781 84 A CB 0.153 19.272 19.000 0.199 0.000 1.019 84 A HN 0.176 nan 8.150 nan 0.000 0.490 85 D N 1.401 121.872 120.400 0.117 0.000 2.398 85 D HA 0.113 4.754 4.640 0.003 0.000 0.264 85 D C 0.554 176.894 176.300 0.067 0.000 1.263 85 D CA -0.065 53.983 54.000 0.079 0.000 1.037 85 D CB 0.095 40.937 40.800 0.069 0.000 1.101 85 D HN 0.481 nan 8.370 nan 0.000 0.551 86 E N -1.003 119.227 120.200 0.051 0.000 2.204 86 E HA -0.125 4.226 4.350 0.003 0.000 0.195 86 E C 1.164 177.793 176.600 0.049 0.000 0.990 86 E CA 1.287 57.713 56.400 0.043 0.000 0.821 86 E CB -0.430 29.289 29.700 0.032 0.000 0.750 86 E HN 0.517 nan 8.360 nan 0.000 0.477 87 N N -0.998 117.733 118.700 0.052 0.000 2.299 87 N HA 0.128 4.870 4.740 0.003 0.000 0.187 87 N C 0.738 176.286 175.510 0.063 0.000 1.099 87 N CA 0.290 53.371 53.050 0.052 0.000 0.867 87 N CB 0.938 39.450 38.487 0.043 0.000 0.974 87 N HN 0.234 nan 8.380 nan 0.000 0.477 88 G N 0.915 109.759 108.800 0.073 0.000 2.157 88 G HA2 -0.216 3.745 3.960 0.003 0.000 0.248 88 G HA3 -0.216 3.745 3.960 0.003 0.000 0.248 88 G C -0.683 174.278 174.900 0.101 0.000 0.979 88 G CA -0.241 44.904 45.100 0.075 0.000 0.650 88 G HN 0.244 nan 8.290 nan 0.000 0.529 89 D N -0.219 120.237 120.400 0.093 0.000 2.302 89 D HA 0.517 5.158 4.640 0.003 0.000 0.248 89 D C 1.495 177.863 176.300 0.113 0.000 1.094 89 D CA -0.236 53.818 54.000 0.090 0.000 0.897 89 D CB 1.373 42.205 40.800 0.054 0.000 1.200 89 D HN 0.150 nan 8.370 nan 0.000 0.429 90 L N 0.943 122.226 121.223 0.099 0.000 2.731 90 L HA 0.262 4.603 4.340 0.003 0.000 0.240 90 L C 1.193 178.069 176.870 0.009 0.000 1.120 90 L CA 0.049 54.948 54.840 0.098 0.000 0.913 90 L CB 0.075 42.191 42.059 0.095 0.000 1.213 90 L HN 0.640 nan 8.230 nan 0.000 0.515 91 G N 1.062 109.847 108.800 -0.024 0.000 2.728 91 G HA2 -0.170 3.791 3.960 0.003 0.000 0.294 91 G HA3 -0.170 3.791 3.960 0.003 0.000 0.294 91 G C -2.546 172.275 174.900 -0.131 0.000 1.342 91 G CA -0.805 44.255 45.100 -0.068 0.000 0.866 91 G HN -0.045 nan 8.290 nan 0.000 0.534 92 P HA 0.239 nan 4.420 nan 0.000 0.251 92 P C 1.256 178.391 177.300 -0.276 0.000 1.624 92 P CA 0.573 63.555 63.100 -0.197 0.000 0.907 92 P CB -0.821 30.763 31.700 -0.193 0.000 1.867 93 V N -2.671 117.045 119.914 -0.330 0.000 3.851 93 V HA -0.049 4.072 4.120 0.003 0.000 0.268 93 V C 1.563 177.343 176.094 -0.524 0.000 0.933 93 V CA -0.069 61.921 62.300 -0.516 0.000 0.934 93 V CB -1.184 30.290 31.823 -0.582 0.000 1.231 93 V HN 0.038 nan 8.190 nan 0.000 0.412 94 Y N 1.394 121.397 120.300 -0.495 0.000 2.003 94 Y HA -0.216 4.335 4.550 0.003 0.000 0.261 94 Y C 2.821 178.227 175.900 -0.823 0.000 1.211 94 Y CA 2.715 60.349 58.100 -0.776 0.000 1.098 94 Y CB -1.753 35.888 38.460 -1.365 0.000 0.925 94 Y HN 0.724 nan 8.280 nan 0.000 0.498 95 G N -0.620 107.851 108.800 -0.548 0.000 2.442 95 G HA2 -0.287 3.674 3.960 0.003 0.000 0.219 95 G HA3 -0.287 3.674 3.960 0.003 0.000 0.219 95 G C 1.769 176.569 174.900 -0.165 0.000 1.141 95 G CA 1.185 46.061 45.100 -0.373 0.000 0.763 95 G HN 0.232 nan 8.290 nan 0.000 0.554 96 K N -0.149 120.143 120.400 -0.179 0.000 2.103 96 K HA -0.033 4.289 4.320 0.003 0.000 0.204 96 K C 2.582 179.210 176.600 0.046 0.000 1.052 96 K CA 0.886 57.129 56.287 -0.073 0.000 0.945 96 K CB -0.151 32.279 32.500 -0.116 0.000 0.722 96 K HN 0.183 nan 8.250 nan 0.000 0.443 97 Q N -0.490 119.336 119.800 0.043 0.000 2.046 97 Q HA -0.139 4.202 4.340 0.003 0.000 0.200 97 Q C 1.996 178.292 176.000 0.493 0.000 0.975 97 Q CA 1.190 57.133 55.803 0.233 0.000 0.836 97 Q CB -0.484 28.364 28.738 0.184 0.000 0.896 97 Q HN 0.355 nan 8.270 nan 0.000 0.428 98 W N 1.220 122.635 121.300 0.193 0.000 2.363 98 W HA -0.090 4.572 4.660 0.004 0.000 0.296 98 W C 1.997 178.629 176.519 0.188 0.000 1.212 98 W CA 0.805 58.279 57.345 0.216 0.000 1.260 98 W CB -0.241 29.361 29.460 0.238 0.000 1.131 98 W HN 0.145 nan 8.180 nan 0.000 0.530 99 R N -1.096 119.634 120.500 0.384 0.000 2.282 99 R HA 0.353 4.695 4.340 0.003 0.000 0.195 99 R C 0.435 176.845 176.300 0.183 0.000 0.909 99 R CA 0.848 57.085 56.100 0.229 0.000 1.039 99 R CB -0.134 30.232 30.300 0.110 0.000 1.015 99 R HN 0.005 nan 8.270 nan 0.000 0.513 100 A N 0.475 123.430 122.820 0.225 0.000 3.464 100 A HA 0.107 4.428 4.320 0.003 0.000 0.243 100 A C -1.132 176.663 177.584 0.352 0.000 1.100 100 A CA -0.697 51.502 52.037 0.271 0.000 0.957 100 A CB -0.187 18.907 19.000 0.157 0.000 1.340 100 A HN 0.316 nan 8.150 nan 0.000 0.645 101 W N 3.072 124.449 121.300 0.127 0.000 2.397 101 W HA 0.335 4.998 4.660 0.004 0.000 0.327 101 W C -3.064 173.431 176.519 -0.041 0.000 1.421 101 W CA -1.567 55.813 57.345 0.059 0.000 1.288 101 W CB 0.660 30.153 29.460 0.055 0.000 1.312 101 W HN 0.296 nan 8.180 nan 0.000 0.559 102 P HA 0.082 nan 4.420 nan 0.000 0.282 102 P C -0.007 177.213 177.300 -0.132 0.000 1.262 102 P CA 0.165 63.035 63.100 -0.383 0.000 0.773 102 P CB 0.972 32.475 31.700 -0.328 0.000 0.879 103 T N 1.111 115.615 114.554 -0.083 0.000 2.902 103 T HA 0.391 4.743 4.350 0.003 0.000 0.280 103 T C -1.490 173.200 174.700 -0.016 0.000 0.992 103 T CA -1.931 60.204 62.100 0.060 0.000 1.015 103 T CB 0.314 69.221 68.868 0.065 0.000 1.044 103 T HN 0.132 nan 8.240 nan 0.000 0.520 104 P HA 0.035 nan 4.420 nan 0.000 0.223 104 P C 0.314 177.614 177.300 0.001 0.000 1.151 104 P CA 0.809 63.913 63.100 0.008 0.000 0.787 104 P CB -0.225 31.490 31.700 0.026 0.000 0.788 105 D N -1.276 119.126 120.400 0.004 0.000 2.706 105 D HA 0.284 4.926 4.640 0.003 0.000 0.236 105 D C 1.270 177.576 176.300 0.009 0.000 1.231 105 D CA -0.394 53.611 54.000 0.008 0.000 0.828 105 D CB -1.029 39.779 40.800 0.014 0.000 1.015 105 D HN 0.155 nan 8.370 nan 0.000 0.484 106 G N 0.360 109.159 108.800 -0.000 0.000 2.186 106 G HA2 -0.390 3.571 3.960 0.003 0.000 0.266 106 G HA3 -0.390 3.571 3.960 0.003 0.000 0.266 106 G C 0.462 175.390 174.900 0.047 0.000 0.982 106 G CA 0.343 45.459 45.100 0.026 0.000 0.670 106 G HN 0.507 nan 8.290 nan 0.000 0.533 107 R N -0.999 119.504 120.500 0.004 0.000 2.549 107 R HA 0.705 5.047 4.340 0.003 0.000 0.259 107 R C -0.600 175.644 176.300 -0.093 0.000 1.095 107 R CA -0.639 55.492 56.100 0.053 0.000 1.148 107 R CB 0.575 30.907 30.300 0.052 0.000 1.181 107 R HN 0.419 nan 8.270 nan 0.000 0.571 108 H N -0.062 119.055 119.070 0.078 0.000 3.017 108 H HA 0.316 4.874 4.556 0.002 0.000 0.340 108 H C -0.863 174.529 175.328 0.107 0.000 1.014 108 H CA -0.469 55.642 56.048 0.106 0.000 1.341 108 H CB 1.170 30.975 29.762 0.072 0.000 1.739 108 H HN 0.240 nan 8.280 nan 0.000 0.506 109 I N 1.754 122.457 120.570 0.223 0.000 2.359 109 I HA 0.142 4.314 4.170 0.003 0.000 0.294 109 I C 0.162 176.381 176.117 0.169 0.000 0.987 109 I CA -0.545 60.844 61.300 0.148 0.000 1.225 109 I CB 1.447 39.478 38.000 0.052 0.000 1.366 109 I HN 0.621 nan 8.210 nan 0.000 0.466 110 D N 5.970 126.448 120.400 0.130 0.000 2.411 110 D HA 0.150 4.792 4.640 0.003 0.000 0.225 110 D C 0.861 177.238 176.300 0.127 0.000 1.156 110 D CA -0.121 53.966 54.000 0.146 0.000 0.874 110 D CB 0.999 41.870 40.800 0.118 0.000 1.034 110 D HN 0.457 nan 8.370 nan 0.000 0.502 111 Q N 2.863 122.744 119.800 0.135 0.000 2.224 111 Q HA -0.079 4.263 4.340 0.003 0.000 0.203 111 Q C 1.544 177.563 176.000 0.031 0.000 0.970 111 Q CA 0.652 56.478 55.803 0.039 0.000 0.865 111 Q CB 0.478 29.203 28.738 -0.022 0.000 0.922 111 Q HN 0.597 nan 8.270 nan 0.000 0.445 112 I N 0.436 121.088 120.570 0.137 0.000 2.353 112 I HA -0.161 4.011 4.170 0.003 0.000 0.248 112 I C 2.078 178.256 176.117 0.102 0.000 1.119 112 I CA 1.305 62.681 61.300 0.126 0.000 1.417 112 I CB -1.333 36.855 38.000 0.313 0.000 1.078 112 I HN 0.156 nan 8.210 nan 0.000 0.421 113 T N 0.901 115.578 114.554 0.205 0.000 2.674 113 T HA -0.145 4.207 4.350 0.003 0.000 0.265 113 T C 1.955 176.686 174.700 0.052 0.000 1.039 113 T CA 2.153 64.350 62.100 0.160 0.000 1.150 113 T CB -0.349 68.650 68.868 0.218 0.000 0.864 113 T HN 0.324 nan 8.240 nan 0.000 0.427 114 T N 2.104 116.679 114.554 0.035 0.000 2.570 114 T HA -0.152 4.200 4.350 0.003 0.000 0.266 114 T C 2.130 176.806 174.700 -0.041 0.000 1.071 114 T CA 1.517 63.612 62.100 -0.008 0.000 1.172 114 T CB -0.865 67.989 68.868 -0.023 0.000 0.864 114 T HN 0.111 nan 8.240 nan 0.000 0.421 115 V N 1.531 121.407 119.914 -0.063 0.000 2.250 115 V HA -0.205 3.916 4.120 0.003 0.000 0.250 115 V C 2.568 178.568 176.094 -0.157 0.000 1.060 115 V CA 1.710 63.942 62.300 -0.113 0.000 1.030 115 V CB -0.745 31.003 31.823 -0.124 0.000 0.643 115 V HN 0.438 nan 8.190 nan 0.000 0.445 116 L N -0.285 120.851 121.223 -0.146 0.000 2.013 116 L HA -0.288 4.054 4.340 0.003 0.000 0.212 116 L C 2.333 179.146 176.870 -0.095 0.000 1.073 116 L CA 2.464 57.218 54.840 -0.143 0.000 0.753 116 L CB -0.785 41.206 42.059 -0.112 0.000 0.890 116 L HN 0.522 nan 8.230 nan 0.000 0.432 117 N N -1.016 117.650 118.700 -0.057 0.000 2.166 117 N HA -0.229 4.513 4.740 0.003 0.000 0.186 117 N C 1.772 177.253 175.510 -0.049 0.000 1.019 117 N CA 0.970 53.996 53.050 -0.039 0.000 0.856 117 N CB 0.008 38.484 38.487 -0.018 0.000 0.993 117 N HN 0.431 nan 8.380 nan 0.000 0.426 118 Q N 0.548 120.313 119.800 -0.058 0.000 2.119 118 Q HA -0.015 4.326 4.340 0.003 0.000 0.201 118 Q C 1.856 177.816 176.000 -0.066 0.000 0.972 118 Q CA 0.793 56.563 55.803 -0.054 0.000 0.847 118 Q CB 0.038 28.748 28.738 -0.046 0.000 0.903 118 Q HN 0.415 nan 8.270 nan 0.000 0.433 119 L N 0.254 121.418 121.223 -0.099 0.000 2.465 119 L HA -0.119 4.222 4.340 0.003 0.000 0.224 119 L C 1.899 178.719 176.870 -0.083 0.000 1.145 119 L CA 0.932 55.706 54.840 -0.109 0.000 0.834 119 L CB -0.058 41.892 42.059 -0.182 0.000 0.944 119 L HN 0.157 nan 8.230 nan 0.000 0.451 120 K N -0.820 119.539 120.400 -0.070 0.000 2.287 120 K HA 0.094 4.416 4.320 0.003 0.000 0.199 120 K C 1.324 177.899 176.600 -0.042 0.000 1.061 120 K CA 0.312 56.567 56.287 -0.053 0.000 0.976 120 K CB 0.352 32.824 32.500 -0.046 0.000 0.898 120 K HN 0.196 nan 8.250 nan 0.000 0.492 121 N N 0.337 119.014 118.700 -0.039 0.000 2.294 121 N HA -0.035 4.707 4.740 0.003 0.000 0.186 121 N C -0.441 175.050 175.510 -0.031 0.000 1.107 121 N CA 0.693 53.725 53.050 -0.031 0.000 0.884 121 N CB 0.881 39.353 38.487 -0.025 0.000 1.030 121 N HN 0.036 nan 8.380 nan 0.000 0.482 122 D N -0.139 120.239 120.400 -0.036 0.000 3.407 122 D HA 0.141 4.783 4.640 0.003 0.000 0.291 122 D C -2.088 174.187 176.300 -0.041 0.000 1.309 122 D CA -1.084 52.895 54.000 -0.035 0.000 0.747 122 D CB 0.782 41.566 40.800 -0.027 0.000 1.343 122 D HN -0.049 nan 8.370 nan 0.000 0.631 123 P HA -0.021 nan 4.420 nan 0.000 0.231 123 P C 0.358 177.605 177.300 -0.089 0.000 1.158 123 P CA 0.605 63.664 63.100 -0.068 0.000 0.763 123 P CB 0.523 32.177 31.700 -0.077 0.000 0.805 124 D N -0.677 119.678 120.400 -0.075 0.000 2.339 124 D HA 0.021 4.663 4.640 0.003 0.000 0.217 124 D C 0.701 176.980 176.300 -0.035 0.000 1.050 124 D CA 0.331 54.284 54.000 -0.078 0.000 0.856 124 D CB -0.033 40.733 40.800 -0.058 0.000 0.922 124 D HN 0.093 nan 8.370 nan 0.000 0.518 125 S N 0.206 115.892 115.700 -0.023 0.000 2.560 125 S HA 0.089 4.561 4.470 0.003 0.000 0.284 125 S C 1.080 175.699 174.600 0.032 0.000 1.327 125 S CA -0.130 58.071 58.200 0.001 0.000 1.055 125 S CB 0.651 63.849 63.200 -0.004 0.000 0.868 125 S HN 0.086 nan 8.310 nan 0.000 0.506 126 R N 2.613 123.138 120.500 0.042 0.000 2.507 126 R HA 0.259 4.600 4.340 0.003 0.000 0.298 126 R C 0.869 177.201 176.300 0.055 0.000 0.999 126 R CA 0.017 56.159 56.100 0.071 0.000 1.082 126 R CB 0.300 30.637 30.300 0.062 0.000 1.246 126 R HN 0.486 nan 8.270 nan 0.000 0.553 127 R N 0.283 120.804 120.500 0.035 0.000 2.565 127 R HA 0.292 4.633 4.340 0.003 0.000 0.347 127 R C -0.141 176.158 176.300 -0.002 0.000 1.010 127 R CA -0.129 55.980 56.100 0.016 0.000 1.126 127 R CB 0.717 31.016 30.300 -0.001 0.000 1.331 127 R HN 0.068 nan 8.270 nan 0.000 0.552 128 I N 2.179 122.763 120.570 0.022 0.000 2.352 128 I HA 0.134 4.305 4.170 0.003 0.000 0.303 128 I C -0.302 175.808 176.117 -0.011 0.000 1.194 128 I CA 0.620 61.942 61.300 0.037 0.000 1.518 128 I CB -0.126 37.946 38.000 0.120 0.000 1.489 128 I HN 0.008 nan 8.210 nan 0.000 0.702 129 I N 4.292 124.772 120.570 -0.151 0.000 2.769 129 I HA 0.465 4.636 4.170 0.003 0.000 0.298 129 I C -0.741 175.050 176.117 -0.542 0.000 1.128 129 I CA -0.903 60.143 61.300 -0.422 0.000 1.031 129 I CB 2.953 40.735 38.000 -0.363 0.000 1.235 129 I HN -0.091 nan 8.210 nan 0.000 0.423 130 V N 3.179 122.520 119.914 -0.955 0.000 2.540 130 V HA 0.493 4.614 4.120 0.003 0.000 0.302 130 V C -0.459 175.183 176.094 -0.753 0.000 1.035 130 V CA -0.515 61.236 62.300 -0.915 0.000 0.873 130 V CB 1.844 32.813 31.823 -1.424 0.000 0.992 130 V HN 0.711 nan 8.190 nan 0.000 0.428 131 S N 2.417 118.012 115.700 -0.175 0.000 2.561 131 S HA 0.700 5.172 4.470 0.003 0.000 0.303 131 S C 0.638 175.586 174.600 0.580 0.000 1.110 131 S CA 0.238 58.630 58.200 0.321 0.000 1.034 131 S CB 1.787 65.252 63.200 0.442 0.000 1.010 131 S HN 0.984 nan 8.310 nan 0.000 0.482 132 A N 4.320 127.537 122.820 0.661 0.000 2.267 132 A HA 0.208 4.529 4.320 0.003 0.000 0.213 132 A C 0.718 178.548 177.584 0.410 0.000 1.192 132 A CA -0.316 52.058 52.037 0.563 0.000 0.851 132 A CB -0.039 19.299 19.000 0.563 0.000 0.881 132 A HN 0.858 nan 8.150 nan 0.000 0.494 133 W N 2.475 124.019 121.300 0.406 0.000 1.371 133 W HA 0.152 4.814 4.660 0.004 0.000 0.482 133 W C -0.164 176.519 176.519 0.274 0.000 0.640 133 W CA -0.323 57.192 57.345 0.283 0.000 2.164 133 W CB -0.651 28.955 29.460 0.244 0.000 1.613 133 W HN 0.451 nan 8.180 nan 0.000 0.212 134 N N 1.957 120.520 118.700 -0.227 0.000 2.645 134 N HA 0.076 4.817 4.740 0.003 0.000 0.233 134 N C 0.977 176.200 175.510 -0.478 0.000 1.058 134 N CA -0.288 52.414 53.050 -0.580 0.000 0.942 134 N CB 0.882 38.601 38.487 -1.281 0.000 1.210 134 N HN -0.035 nan 8.380 nan 0.000 0.512 135 V N 3.243 123.013 119.914 -0.240 0.000 2.439 135 V HA -0.217 3.904 4.120 0.003 0.000 0.253 135 V C 2.266 178.257 176.094 -0.173 0.000 1.074 135 V CA 2.247 64.447 62.300 -0.166 0.000 1.076 135 V CB -0.661 31.212 31.823 0.084 0.000 0.664 135 V HN 0.841 nan 8.190 nan 0.000 0.461 136 G N -1.066 107.620 108.800 -0.190 0.000 2.598 136 G HA2 -0.101 3.861 3.960 0.003 0.000 0.215 136 G HA3 -0.101 3.861 3.960 0.003 0.000 0.215 136 G C 1.221 175.999 174.900 -0.204 0.000 1.131 136 G CA 0.437 45.439 45.100 -0.164 0.000 0.785 136 G HN 0.614 nan 8.290 nan 0.000 0.539 137 E N -0.525 119.503 120.200 -0.286 0.000 2.601 137 E HA 0.221 4.572 4.350 0.003 0.000 0.219 137 E C 1.954 178.391 176.600 -0.271 0.000 0.964 137 E CA -0.350 55.890 56.400 -0.267 0.000 1.050 137 E CB 0.340 29.852 29.700 -0.313 0.000 1.068 137 E HN 0.292 nan 8.360 nan 0.000 0.496 138 L N 2.348 123.381 121.223 -0.317 0.000 2.081 138 L HA -0.236 4.106 4.340 0.003 0.000 0.212 138 L C 2.276 179.027 176.870 -0.198 0.000 1.080 138 L CA 1.667 56.308 54.840 -0.332 0.000 0.754 138 L CB -0.533 41.286 42.059 -0.400 0.000 0.893 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 D N 0.141 120.455 120.400 -0.144 0.000 2.371 139 D HA -0.169 4.473 4.640 0.003 0.000 0.221 139 D C 1.257 177.513 176.300 -0.073 0.000 0.986 139 D CA 0.796 54.745 54.000 -0.085 0.000 0.899 139 D CB -0.046 40.717 40.800 -0.061 0.000 0.902 139 D HN 0.424 nan 8.370 nan 0.000 0.530 140 K N -0.302 120.038 120.400 -0.101 0.000 2.358 140 K HA 0.243 4.565 4.320 0.003 0.000 0.200 140 K C 0.679 177.229 176.600 -0.084 0.000 1.030 140 K CA -0.174 56.065 56.287 -0.081 0.000 1.097 140 K CB 0.595 33.042 32.500 -0.089 0.000 0.862 140 K HN 0.151 nan 8.250 nan 0.000 0.534 141 M N 0.672 120.207 119.600 -0.108 0.000 2.233 141 M HA 0.271 4.752 4.480 0.003 0.000 0.355 141 M C 1.214 177.499 176.300 -0.025 0.000 1.191 141 M CA -0.308 54.926 55.300 -0.110 0.000 1.101 141 M CB 1.469 33.950 32.600 -0.199 0.000 1.592 141 M HN 0.025 nan 8.290 nan 0.000 0.461 142 A N 3.155 125.996 122.820 0.036 0.000 1.940 142 A HA 0.017 4.338 4.320 0.003 0.000 0.219 142 A C 0.594 178.274 177.584 0.159 0.000 1.176 142 A CA 1.606 53.734 52.037 0.152 0.000 0.631 142 A CB 0.015 19.183 19.000 0.281 0.000 0.814 142 A HN 0.667 nan 8.150 nan 0.000 0.446 143 L N -3.120 118.155 121.223 0.086 0.000 2.506 143 L HA 0.644 4.986 4.340 0.003 0.000 0.257 143 L C -0.230 176.621 176.870 -0.031 0.000 0.964 143 L CA -0.024 54.846 54.840 0.049 0.000 0.836 143 L CB 1.740 43.806 42.059 0.013 0.000 1.384 143 L HN 0.210 nan 8.230 nan 0.000 0.410 144 A N 3.862 126.671 122.820 -0.018 0.000 2.371 144 A HA 0.706 5.027 4.320 0.003 0.000 0.257 144 A C -2.419 175.176 177.584 0.018 0.000 1.089 144 A CA -1.173 50.806 52.037 -0.096 0.000 0.794 144 A CB -0.479 18.495 19.000 -0.042 0.000 1.029 144 A HN 0.524 nan 8.150 nan 0.000 0.488 145 P HA 0.058 nan 4.420 nan 0.000 0.261 145 P C 0.294 177.825 177.300 0.386 0.000 1.173 145 P CA -0.080 63.074 63.100 0.089 0.000 0.760 145 P CB 0.291 32.072 31.700 0.136 0.000 0.783 146 C N 1.723 121.277 119.300 0.424 0.000 2.544 146 C HA -0.029 4.432 4.460 0.003 0.000 0.280 146 C C 1.170 176.422 174.990 0.437 0.000 1.295 146 C CA 0.420 59.690 59.018 0.420 0.000 1.702 146 C CB -1.787 26.214 27.740 0.435 0.000 2.090 146 C HN 0.673 nan 8.230 nan 0.000 0.493 147 H N -0.383 118.974 119.070 0.477 0.000 2.872 147 H HA 0.616 5.174 4.556 0.003 0.000 0.273 147 H C 0.454 176.133 175.328 0.585 0.000 1.205 147 H CA 0.135 56.428 56.048 0.407 0.000 1.342 147 H CB 0.386 30.366 29.762 0.363 0.000 1.469 147 H HN 0.233 nan 8.280 nan 0.000 0.487 148 A N 3.665 126.819 122.820 0.557 0.000 2.220 148 A HA 0.248 4.569 4.320 0.003 0.000 0.211 148 A C -0.120 177.909 177.584 0.741 0.000 1.176 148 A CA 0.001 52.429 52.037 0.652 0.000 0.834 148 A CB 0.040 19.412 19.000 0.620 0.000 0.868 148 A HN 0.645 nan 8.150 nan 0.000 0.488 149 F N -0.211 120.036 119.950 0.494 0.000 2.669 149 F HA 0.501 5.029 4.527 0.002 0.000 0.315 149 F C -2.099 173.929 175.800 0.380 0.000 1.109 149 F CA -1.804 56.407 58.000 0.352 0.000 1.028 149 F CB 0.862 39.983 39.000 0.202 0.000 1.287 149 F HN 0.143 nan 8.300 nan 0.000 0.452 150 F N 2.757 122.344 119.950 -0.605 0.000 2.626 150 F HA 0.732 5.260 4.527 0.002 0.000 0.311 150 F C -1.573 173.843 175.800 -0.641 0.000 1.088 150 F CA -0.978 56.752 58.000 -0.451 0.000 0.949 150 F CB 1.796 40.630 39.000 -0.278 0.000 1.322 150 F HN 0.662 nan 8.300 nan 0.000 0.461 151 Q N 1.736 121.345 119.800 -0.318 0.000 2.331 151 Q HA 0.560 4.901 4.340 0.003 0.000 0.272 151 Q C -2.084 173.759 176.000 -0.261 0.000 1.062 151 Q CA -0.612 55.023 55.803 -0.280 0.000 0.806 151 Q CB 2.384 31.066 28.738 -0.092 0.000 1.312 151 Q HN 0.720 nan 8.270 nan 0.000 0.431 152 F N 1.831 121.818 119.950 0.061 0.000 2.411 152 F HA 0.591 5.119 4.527 0.002 0.000 0.324 152 F C -0.556 175.357 175.800 0.188 0.000 1.086 152 F CA -0.372 57.704 58.000 0.126 0.000 1.028 152 F CB 1.143 40.188 39.000 0.075 0.000 1.284 152 F HN 0.514 nan 8.300 nan 0.000 0.501 153 Y N 0.082 120.530 120.300 0.246 0.000 2.474 153 Y HA 0.604 5.155 4.550 0.002 0.000 0.326 153 Y C -2.032 173.937 175.900 0.115 0.000 1.160 153 Y CA -1.134 57.042 58.100 0.127 0.000 1.056 153 Y CB 1.212 39.719 38.460 0.079 0.000 1.330 153 Y HN 0.341 nan 8.280 nan 0.000 0.447 154 V N 4.363 124.086 119.914 -0.319 0.000 2.604 154 V HA 0.995 5.117 4.120 0.003 0.000 0.305 154 V C -0.721 175.109 176.094 -0.440 0.000 1.043 154 V CA -0.214 61.950 62.300 -0.226 0.000 0.888 154 V CB 1.399 33.139 31.823 -0.138 0.000 0.995 154 V HN 1.038 nan 8.190 nan 0.000 0.429 155 A N 2.472 125.168 122.820 -0.207 0.000 2.512 155 A HA 0.672 4.994 4.320 0.003 0.000 0.294 155 A C -0.424 177.147 177.584 -0.021 0.000 1.054 155 A CA -0.404 51.553 52.037 -0.132 0.000 0.756 155 A CB 1.090 20.081 19.000 -0.015 0.000 1.293 155 A HN 0.832 nan 8.150 nan 0.000 0.395 156 D N 1.303 121.691 120.400 -0.020 0.000 2.981 156 D HA -0.175 4.466 4.640 0.003 0.000 0.223 156 D C 1.074 177.373 176.300 -0.002 0.000 1.151 156 D CA 2.906 56.907 54.000 0.000 0.000 0.827 156 D CB -1.339 39.475 40.800 0.022 0.000 1.101 156 D HN 2.336 nan 8.370 nan 0.000 0.426 157 G N -0.282 108.508 108.800 -0.016 0.000 2.179 157 G HA2 -0.364 3.597 3.960 0.003 0.000 0.257 157 G HA3 -0.364 3.597 3.960 0.003 0.000 0.257 157 G C 0.133 175.034 174.900 0.001 0.000 1.010 157 G CA 0.901 45.994 45.100 -0.011 0.000 0.736 157 G HN 0.479 nan 8.290 nan 0.000 0.513 158 K N -0.794 119.614 120.400 0.012 0.000 2.397 158 K HA 0.652 4.974 4.320 0.003 0.000 0.253 158 K C -0.555 176.080 176.600 0.059 0.000 0.932 158 K CA -1.052 55.256 56.287 0.034 0.000 0.795 158 K CB 2.132 34.665 32.500 0.054 0.000 1.159 158 K HN 0.084 nan 8.250 nan 0.000 0.424 159 L N 1.749 123.015 121.223 0.072 0.000 2.312 159 L HA 0.422 4.764 4.340 0.003 0.000 0.281 159 L C -0.814 176.177 176.870 0.201 0.000 1.070 159 L CA 0.516 55.439 54.840 0.139 0.000 0.805 159 L CB 1.481 43.607 42.059 0.112 0.000 1.174 159 L HN 0.550 nan 8.230 nan 0.000 0.434 160 S N 3.009 118.878 115.700 0.280 0.000 2.600 160 S HA 0.737 5.208 4.470 0.003 0.000 0.300 160 S C -1.401 173.369 174.600 0.283 0.000 1.087 160 S CA -0.599 57.760 58.200 0.264 0.000 0.965 160 S CB 1.722 65.061 63.200 0.231 0.000 1.089 160 S HN 0.837 nan 8.310 nan 0.000 0.496 161 C N 1.760 121.186 119.300 0.210 0.000 2.985 161 C HA 0.721 5.182 4.460 0.003 0.000 0.314 161 C C -1.545 173.493 174.990 0.082 0.000 1.215 161 C CA -0.269 58.780 59.018 0.052 0.000 1.414 161 C CB 1.413 29.197 27.740 0.073 0.000 1.842 161 C HN 0.977 nan 8.230 nan 0.000 0.477 162 Q N 3.407 123.187 119.800 -0.033 0.000 2.337 162 Q HA 0.716 5.057 4.340 0.003 0.000 0.270 162 Q C -1.859 174.110 176.000 -0.052 0.000 1.043 162 Q CA -0.607 55.141 55.803 -0.093 0.000 0.794 162 Q CB 1.893 30.571 28.738 -0.100 0.000 1.281 162 Q HN 0.786 nan 8.270 nan 0.000 0.446 163 L N 4.080 125.218 121.223 -0.142 0.000 2.329 163 L HA 0.482 4.823 4.340 0.003 0.000 0.279 163 L C -1.908 174.847 176.870 -0.191 0.000 1.014 163 L CA -0.495 54.277 54.840 -0.112 0.000 0.814 163 L CB 1.475 43.439 42.059 -0.158 0.000 1.257 163 L HN 0.709 nan 8.230 nan 0.000 0.424 164 Y N 4.108 124.352 120.300 -0.092 0.000 2.417 164 Y HA 0.423 4.975 4.550 0.002 0.000 0.336 164 Y C -0.343 175.501 175.900 -0.092 0.000 0.961 164 Y CA -0.169 57.845 58.100 -0.144 0.000 1.215 164 Y CB 0.837 39.290 38.460 -0.013 0.000 1.120 164 Y HN 0.703 nan 8.280 nan 0.000 0.499 165 Q N 6.463 125.846 119.800 -0.696 0.000 2.398 165 Q HA 0.218 4.559 4.340 0.003 0.000 0.251 165 Q C 1.064 176.807 176.000 -0.427 0.000 0.999 165 Q CA -0.553 55.068 55.803 -0.304 0.000 0.874 165 Q CB 0.743 29.441 28.738 -0.067 0.000 1.215 165 Q HN 0.967 nan 8.270 nan 0.000 0.470 166 R N 1.320 121.758 120.500 -0.103 0.000 2.148 166 R HA 0.036 4.378 4.340 0.003 0.000 0.227 166 R C 0.282 176.639 176.300 0.095 0.000 1.103 166 R CA 0.870 56.974 56.100 0.007 0.000 0.983 166 R CB 0.283 30.671 30.300 0.145 0.000 0.874 166 R HN 0.277 nan 8.270 nan 0.000 0.451 167 S N -0.750 115.052 115.700 0.170 0.000 2.614 167 S HA 0.419 4.891 4.470 0.003 0.000 0.275 167 S C -1.764 172.983 174.600 0.246 0.000 1.161 167 S CA -0.820 57.537 58.200 0.261 0.000 0.969 167 S CB 1.816 65.205 63.200 0.314 0.000 1.059 167 S HN 0.361 nan 8.310 nan 0.000 0.482 168 C N 4.963 124.342 119.300 0.131 0.000 2.442 168 C HA 0.544 5.006 4.460 0.003 0.000 0.335 168 C C -0.694 174.062 174.990 -0.390 0.000 1.134 168 C CA -0.665 58.373 59.018 0.033 0.000 1.344 168 C CB 0.409 28.307 27.740 0.264 0.000 1.956 168 C HN 0.946 nan 8.230 nan 0.000 0.438 169 D N 4.507 124.800 120.400 -0.178 0.000 2.383 169 D HA 0.086 4.728 4.640 0.003 0.000 0.245 169 D C 1.226 177.558 176.300 0.054 0.000 1.263 169 D CA 0.263 54.242 54.000 -0.036 0.000 0.936 169 D CB 1.167 42.168 40.800 0.334 0.000 1.053 169 D HN 0.506 nan 8.370 nan 0.000 0.507 170 V N 4.657 124.581 119.914 0.017 0.000 2.332 170 V HA -0.239 3.882 4.120 0.003 0.000 0.248 170 V C 1.998 178.233 176.094 0.235 0.000 1.055 170 V CA 1.416 63.771 62.300 0.092 0.000 1.038 170 V CB -0.698 31.129 31.823 0.008 0.000 0.651 170 V HN 0.535 nan 8.190 nan 0.000 0.450 171 F N -0.523 119.523 119.950 0.160 0.000 2.118 171 F HA -0.013 4.516 4.527 0.002 0.000 0.293 171 F C 1.994 177.827 175.800 0.055 0.000 1.102 171 F CA 1.663 59.739 58.000 0.127 0.000 1.247 171 F CB 0.058 39.084 39.000 0.043 0.000 1.017 171 F HN -0.042 nan 8.300 nan 0.000 0.475 172 L N -1.305 120.057 121.223 0.231 0.000 2.200 172 L HA 0.145 4.487 4.340 0.003 0.000 0.200 172 L C 2.620 179.445 176.870 -0.076 0.000 1.072 172 L CA 1.008 55.873 54.840 0.041 0.000 0.787 172 L CB -1.262 40.848 42.059 0.085 0.000 0.957 172 L HN 0.239 nan 8.230 nan 0.000 0.459 173 G N 0.097 108.902 108.800 0.009 0.000 2.394 173 G HA2 -0.232 3.729 3.960 0.003 0.000 0.214 173 G HA3 -0.232 3.729 3.960 0.003 0.000 0.214 173 G C 1.517 176.453 174.900 0.059 0.000 1.176 173 G CA 0.372 45.477 45.100 0.008 0.000 0.786 173 G HN 0.129 nan 8.290 nan 0.000 0.533 174 L N 1.805 123.048 121.223 0.032 0.000 2.021 174 L HA -0.034 4.308 4.340 0.003 0.000 0.215 174 L C 0.027 176.795 176.870 -0.169 0.000 1.074 174 L CA 2.111 56.916 54.840 -0.057 0.000 0.760 174 L CB -0.981 41.028 42.059 -0.083 0.000 0.889 174 L HN 0.139 nan 8.230 nan 0.000 0.433 175 P HA -0.131 nan 4.420 nan 0.000 0.218 175 P C 1.378 178.611 177.300 -0.111 0.000 1.149 175 P CA 1.272 64.179 63.100 -0.321 0.000 0.817 175 P CB -0.059 31.444 31.700 -0.328 0.000 0.785 176 F N -0.052 119.788 119.950 -0.184 0.000 2.098 176 F HA -0.074 4.454 4.527 0.002 0.000 0.294 176 F C 1.950 177.690 175.800 -0.099 0.000 1.107 176 F CA 1.444 59.380 58.000 -0.107 0.000 1.234 176 F CB -1.480 37.503 39.000 -0.029 0.000 1.002 176 F HN -0.100 nan 8.300 nan 0.000 0.472 177 N N 0.104 118.883 118.700 0.133 0.000 2.188 177 N HA -0.138 4.604 4.740 0.003 0.000 0.184 177 N C 1.826 177.363 175.510 0.045 0.000 1.018 177 N CA 1.245 54.370 53.050 0.126 0.000 0.858 177 N CB -0.163 38.459 38.487 0.225 0.000 0.989 177 N HN 0.164 nan 8.380 nan 0.000 0.426 178 I N 0.939 121.440 120.570 -0.116 0.000 2.133 178 I HA -0.202 3.969 4.170 0.003 0.000 0.238 178 I C 2.436 178.259 176.117 -0.490 0.000 1.074 178 I CA 0.942 62.059 61.300 -0.304 0.000 1.342 178 I CB -0.351 37.350 38.000 -0.498 0.000 1.053 178 I HN 0.125 nan 8.210 nan 0.000 0.404 179 A N -0.430 122.110 122.820 -0.466 0.000 1.933 179 A HA -0.242 4.079 4.320 0.003 0.000 0.218 179 A C 2.469 179.865 177.584 -0.313 0.000 1.175 179 A CA 2.244 53.972 52.037 -0.516 0.000 0.628 179 A CB -0.846 17.938 19.000 -0.359 0.000 0.814 179 A HN 0.416 nan 8.150 nan 0.000 0.444 180 S N -1.699 113.833 115.700 -0.280 0.000 2.348 180 S HA -0.175 4.297 4.470 0.003 0.000 0.221 180 S C 1.906 176.264 174.600 -0.403 0.000 1.033 180 S CA 1.593 59.624 58.200 -0.281 0.000 1.010 180 S CB -0.532 62.537 63.200 -0.219 0.000 0.891 180 S HN 0.612 nan 8.310 nan 0.000 0.442 181 Y N 1.604 121.625 120.300 -0.467 0.000 2.224 181 Y HA 0.013 4.564 4.550 0.002 0.000 0.289 181 Y C 2.705 178.248 175.900 -0.594 0.000 1.146 181 Y CA 0.999 58.706 58.100 -0.654 0.000 1.182 181 Y CB -0.658 37.193 38.460 -1.016 0.000 0.983 181 Y HN 0.384 nan 8.280 nan 0.000 0.524 182 A N -0.541 121.978 122.820 -0.501 0.000 1.933 182 A HA -0.173 4.148 4.320 0.003 0.000 0.218 182 A C 2.087 179.754 177.584 0.138 0.000 1.175 182 A CA 1.538 53.439 52.037 -0.227 0.000 0.628 182 A CB -0.913 17.830 19.000 -0.429 0.000 0.814 182 A HN 0.408 nan 8.150 nan 0.000 0.444 183 L N -1.097 120.168 121.223 0.070 0.000 2.217 183 L HA 0.029 4.371 4.340 0.003 0.000 0.211 183 L C 2.090 178.901 176.870 -0.099 0.000 1.107 183 L CA 1.258 56.075 54.840 -0.039 0.000 0.783 183 L CB -0.437 41.469 42.059 -0.254 0.000 0.919 183 L HN 0.376 nan 8.230 nan 0.000 0.442 184 L N -1.825 119.329 121.223 -0.114 0.000 2.109 184 L HA -0.066 4.276 4.340 0.003 0.000 0.207 184 L C 2.288 179.185 176.870 0.045 0.000 1.086 184 L CA 1.401 56.194 54.840 -0.079 0.000 0.760 184 L CB -0.409 41.559 42.059 -0.151 0.000 0.910 184 L HN 0.035 nan 8.230 nan 0.000 0.437 185 V N -0.383 119.595 119.914 0.107 0.000 2.295 185 V HA -0.317 3.804 4.120 0.003 0.000 0.246 185 V C 2.542 178.690 176.094 0.090 0.000 1.049 185 V CA 1.984 64.384 62.300 0.167 0.000 1.024 185 V CB -0.940 30.980 31.823 0.163 0.000 0.648 185 V HN 0.552 nan 8.190 nan 0.000 0.447 186 H N -0.925 118.164 119.070 0.031 0.000 2.387 186 H HA -0.121 4.437 4.556 0.002 0.000 0.299 186 H C 2.356 177.671 175.328 -0.021 0.000 1.090 186 H CA 1.974 58.032 56.048 0.018 0.000 1.332 186 H CB -0.024 29.750 29.762 0.020 0.000 1.386 186 H HN 0.387 nan 8.280 nan 0.000 0.516 187 M N -0.474 119.139 119.600 0.023 0.000 2.123 187 M HA -0.134 4.348 4.480 0.003 0.000 0.263 187 M C 2.499 178.763 176.300 -0.059 0.000 1.069 187 M CA 1.177 56.390 55.300 -0.145 0.000 1.133 187 M CB -0.004 32.355 32.600 -0.400 0.000 1.356 187 M HN 0.135 nan 8.290 nan 0.000 0.415 188 M N 0.100 119.665 119.600 -0.059 0.000 2.067 188 M HA -0.124 4.358 4.480 0.003 0.000 0.260 188 M C 2.576 178.832 176.300 -0.073 0.000 1.069 188 M CA 1.890 57.123 55.300 -0.112 0.000 1.117 188 M CB -1.248 31.231 32.600 -0.201 0.000 1.334 188 M HN 0.364 nan 8.290 nan 0.000 0.407 189 A N -0.167 122.634 122.820 -0.031 0.000 1.892 189 A HA -0.249 4.072 4.320 0.003 0.000 0.218 189 A C 2.129 179.716 177.584 0.005 0.000 1.188 189 A CA 1.913 53.941 52.037 -0.015 0.000 0.631 189 A CB -0.965 18.026 19.000 -0.016 0.000 0.822 189 A HN 0.597 nan 8.150 nan 0.000 0.447 190 Q N -1.314 118.511 119.800 0.041 0.000 2.084 190 Q HA -0.205 4.136 4.340 0.003 0.000 0.202 190 Q C 2.194 178.223 176.000 0.048 0.000 0.978 190 Q CA 1.531 57.375 55.803 0.067 0.000 0.844 190 Q CB -0.129 28.695 28.738 0.143 0.000 0.898 190 Q HN 0.658 nan 8.270 nan 0.000 0.426 191 Q N -1.139 118.684 119.800 0.039 0.000 2.297 191 Q HA -0.078 4.264 4.340 0.003 0.000 0.204 191 Q C 1.647 177.633 176.000 -0.024 0.000 0.962 191 Q CA 0.797 56.606 55.803 0.010 0.000 0.879 191 Q CB 0.141 28.875 28.738 -0.008 0.000 0.947 191 Q HN 0.429 nan 8.270 nan 0.000 0.462 192 C N 0.255 119.533 119.300 -0.035 0.000 3.183 192 C HA 0.149 4.610 4.460 0.003 0.000 0.285 192 C C 0.110 175.081 174.990 -0.031 0.000 1.313 192 C CA -0.640 58.350 59.018 -0.046 0.000 1.711 192 C CB -0.059 27.637 27.740 -0.074 0.000 2.135 192 C HN 0.468 nan 8.230 nan 0.000 0.651 193 D N 1.166 121.555 120.400 -0.017 0.000 2.800 193 D HA -0.136 4.505 4.640 0.003 0.000 0.232 193 D C -0.309 175.984 176.300 -0.012 0.000 1.137 193 D CA 0.735 54.728 54.000 -0.011 0.000 0.718 193 D CB -1.174 39.619 40.800 -0.012 0.000 1.084 193 D HN 0.469 nan 8.370 nan 0.000 0.432 194 L N -0.162 121.053 121.223 -0.014 0.000 2.332 194 L HA 0.445 4.787 4.340 0.003 0.000 0.269 194 L C 1.024 177.891 176.870 -0.005 0.000 1.016 194 L CA -0.884 53.949 54.840 -0.012 0.000 0.809 194 L CB 1.202 43.251 42.059 -0.017 0.000 1.280 194 L HN -0.226 nan 8.230 nan 0.000 0.447 195 E N 0.703 120.902 120.200 -0.003 0.000 2.250 195 E HA 0.376 4.727 4.350 0.003 0.000 0.265 195 E C -0.826 175.763 176.600 -0.019 0.000 1.033 195 E CA -0.579 55.819 56.400 -0.005 0.000 0.888 195 E CB 2.210 31.914 29.700 0.006 0.000 1.151 195 E HN 0.341 nan 8.360 nan 0.000 0.412 196 V N -0.865 119.016 119.914 -0.056 0.000 2.607 196 V HA 0.762 4.884 4.120 0.003 0.000 0.289 196 V C 0.568 176.656 176.094 -0.010 0.000 1.053 196 V CA -0.072 62.169 62.300 -0.099 0.000 0.996 196 V CB 1.032 32.652 31.823 -0.338 0.000 0.995 196 V HN 0.672 nan 8.190 nan 0.000 0.476 197 G N 2.759 111.583 108.800 0.040 0.000 3.410 197 G HA2 0.420 4.381 3.960 0.003 0.000 0.189 197 G HA3 0.420 4.381 3.960 0.003 0.000 0.189 197 G C -0.841 174.124 174.900 0.107 0.000 1.404 197 G CA -0.373 44.777 45.100 0.082 0.000 0.898 197 G HN 0.684 nan 8.290 nan 0.000 0.650 198 D N -0.377 120.105 120.400 0.137 0.000 2.198 198 D HA 0.473 5.115 4.640 0.003 0.000 0.247 198 D C -1.425 175.022 176.300 0.246 0.000 1.010 198 D CA -0.268 53.829 54.000 0.161 0.000 0.880 198 D CB 2.243 43.099 40.800 0.093 0.000 1.209 198 D HN 0.054 nan 8.370 nan 0.000 0.451 199 F N 2.397 122.443 119.950 0.161 0.000 2.388 199 F HA 0.401 4.930 4.527 0.002 0.000 0.358 199 F C -1.144 174.809 175.800 0.254 0.000 1.122 199 F CA -0.757 57.352 58.000 0.182 0.000 1.056 199 F CB 0.820 39.920 39.000 0.167 0.000 1.155 199 F HN -0.029 nan 8.300 nan 0.000 0.461 200 V N 7.093 126.752 119.914 -0.425 0.000 2.357 200 V HA 0.160 4.282 4.120 0.003 0.000 0.284 200 V C -1.009 174.685 176.094 -0.666 0.000 1.018 200 V CA -0.759 61.296 62.300 -0.409 0.000 0.841 200 V CB 1.070 32.752 31.823 -0.235 0.000 0.991 200 V HN 0.839 nan 8.190 nan 0.000 0.437 201 W N 4.807 125.695 121.300 -0.687 0.000 2.391 201 W HA 0.645 5.307 4.660 0.002 0.000 0.311 201 W C -0.088 176.278 176.519 -0.256 0.000 1.087 201 W CA -0.023 57.023 57.345 -0.499 0.000 1.209 201 W CB 1.526 30.856 29.460 -0.216 0.000 1.273 201 W HN 0.540 nan 8.180 nan 0.000 0.482 202 T N 4.823 118.770 114.554 -1.011 0.000 2.841 202 T HA 0.668 5.020 4.350 0.003 0.000 0.283 202 T C -0.143 173.591 174.700 -1.610 0.000 1.000 202 T CA -0.534 60.998 62.100 -0.945 0.000 0.977 202 T CB 1.507 70.101 68.868 -0.457 0.000 0.979 202 T HN 0.589 nan 8.240 nan 0.000 0.446 203 G N 0.403 108.427 108.800 -1.293 0.000 2.453 203 G HA2 0.641 4.602 3.960 0.003 0.000 0.323 203 G HA3 0.641 4.602 3.960 0.003 0.000 0.323 203 G C 0.336 174.827 174.900 -0.681 0.000 1.198 203 G CA -0.547 43.953 45.100 -1.001 0.000 0.959 203 G HN 0.839 nan 8.290 nan 0.000 0.482 204 G N -0.481 107.984 108.800 -0.558 0.000 3.226 204 G HA2 0.248 4.210 3.960 0.003 0.000 0.190 204 G HA3 0.248 4.210 3.960 0.003 0.000 0.190 204 G C -0.299 174.641 174.900 0.067 0.000 1.988 204 G CA -0.013 44.904 45.100 -0.304 0.000 0.859 204 G HN 0.559 nan 8.290 nan 0.000 0.631 205 D N 1.516 122.092 120.400 0.292 0.000 2.374 205 D HA 0.282 4.924 4.640 0.003 0.000 0.240 205 D C -0.372 176.116 176.300 0.313 0.000 1.229 205 D CA 0.094 54.308 54.000 0.356 0.000 0.895 205 D CB 0.075 41.062 40.800 0.313 0.000 1.046 205 D HN 0.000 nan 8.370 nan 0.000 0.498 206 T N 5.709 120.398 114.554 0.226 0.000 2.744 206 T HA 0.352 4.704 4.350 0.003 0.000 0.291 206 T C 0.005 174.761 174.700 0.093 0.000 0.957 206 T CA -0.625 61.549 62.100 0.124 0.000 1.002 206 T CB 0.809 69.773 68.868 0.161 0.000 0.919 206 T HN 0.455 nan 8.240 nan 0.000 0.468 207 H N 1.381 120.462 119.070 0.018 0.000 2.990 207 H HA 0.624 5.181 4.556 0.002 0.000 0.343 207 H C -1.737 173.549 175.328 -0.069 0.000 1.270 207 H CA -1.366 54.644 56.048 -0.063 0.000 1.118 207 H CB 1.003 30.659 29.762 -0.177 0.000 1.861 207 H HN 0.352 nan 8.280 nan 0.000 0.544 208 L N 1.618 122.885 121.223 0.073 0.000 2.341 208 L HA 0.310 4.651 4.340 0.003 0.000 0.278 208 L C -0.777 176.095 176.870 0.003 0.000 1.005 208 L CA -0.954 53.938 54.840 0.087 0.000 0.818 208 L CB 1.347 43.452 42.059 0.076 0.000 1.259 208 L HN 0.450 nan 8.230 nan 0.000 0.418 209 Y N 0.778 121.093 120.300 0.025 0.000 2.397 209 Y HA -0.078 4.474 4.550 0.003 0.000 0.335 209 Y C 1.786 177.593 175.900 -0.154 0.000 1.213 209 Y CA 0.630 58.640 58.100 -0.151 0.000 1.391 209 Y CB 1.228 39.444 38.460 -0.408 0.000 1.293 209 Y HN 0.749 nan 8.280 nan 0.000 0.557 210 S N 0.467 116.200 115.700 0.053 0.000 2.440 210 S HA -0.236 4.236 4.470 0.003 0.000 0.238 210 S C 0.982 175.588 174.600 0.011 0.000 1.010 210 S CA 1.392 59.608 58.200 0.027 0.000 0.972 210 S CB -0.554 62.663 63.200 0.028 0.000 0.774 210 S HN 0.819 nan 8.310 nan 0.000 0.501 211 N N 0.430 119.114 118.700 -0.028 0.000 2.322 211 N HA 0.067 4.809 4.740 0.003 0.000 0.216 211 N C 0.157 175.695 175.510 0.046 0.000 1.144 211 N CA -0.111 52.928 53.050 -0.018 0.000 0.830 211 N CB -0.979 37.494 38.487 -0.022 0.000 1.034 211 N HN 0.721 nan 8.380 nan 0.000 0.484 212 H N -1.628 117.410 119.070 -0.053 0.000 2.885 212 H HA 0.282 4.839 4.556 0.002 0.000 0.254 212 H C 0.646 175.849 175.328 -0.210 0.000 1.185 212 H CA -0.398 55.511 56.048 -0.232 0.000 1.029 212 H CB 0.622 30.234 29.762 -0.249 0.000 1.743 212 H HN 0.029 nan 8.280 nan 0.000 0.632 213 M N 0.703 120.321 119.600 0.031 0.000 2.156 213 M HA -0.097 4.385 4.480 0.003 0.000 0.264 213 M C 1.411 177.791 176.300 0.133 0.000 1.067 213 M CA 1.480 56.826 55.300 0.076 0.000 1.131 213 M CB 0.050 32.721 32.600 0.119 0.000 1.368 213 M HN 0.211 nan 8.290 nan 0.000 0.416 214 D N -0.595 119.851 120.400 0.077 0.000 2.084 214 D HA -0.154 4.488 4.640 0.003 0.000 0.196 214 D C 1.984 178.311 176.300 0.044 0.000 0.985 214 D CA 1.232 55.285 54.000 0.087 0.000 0.826 214 D CB -0.379 40.444 40.800 0.039 0.000 0.978 214 D HN 0.340 nan 8.370 nan 0.000 0.456 215 Q N 0.227 119.980 119.800 -0.078 0.000 2.135 215 Q HA -0.103 4.238 4.340 0.003 0.000 0.204 215 Q C 2.183 178.205 176.000 0.038 0.000 0.981 215 Q CA 1.500 57.233 55.803 -0.116 0.000 0.856 215 Q CB -0.612 27.815 28.738 -0.519 0.000 0.902 215 Q HN 0.198 nan 8.270 nan 0.000 0.425 216 T N -0.076 114.442 114.554 -0.060 0.000 2.674 216 T HA -0.137 4.214 4.350 0.003 0.000 0.265 216 T C 1.432 176.078 174.700 -0.090 0.000 1.039 216 T CA 1.354 63.459 62.100 0.008 0.000 1.150 216 T CB -0.315 68.489 68.868 -0.106 0.000 0.864 216 T HN 0.419 nan 8.240 nan 0.000 0.427 217 H N 0.305 119.398 119.070 0.038 0.000 2.421 217 H HA 0.027 4.585 4.556 0.002 0.000 0.298 217 H C 2.283 177.625 175.328 0.024 0.000 1.087 217 H CA 0.891 56.952 56.048 0.022 0.000 1.330 217 H CB -0.343 29.424 29.762 0.008 0.000 1.388 217 H HN 0.161 nan 8.280 nan 0.000 0.526 218 L N 1.297 122.596 121.223 0.127 0.000 1.976 218 L HA -0.187 4.155 4.340 0.003 0.000 0.209 218 L C 2.712 179.613 176.870 0.051 0.000 1.071 218 L CA 1.715 56.605 54.840 0.084 0.000 0.746 218 L CB -0.803 41.308 42.059 0.087 0.000 0.890 218 L HN 0.130 nan 8.230 nan 0.000 0.432 219 Q N -0.708 119.140 119.800 0.080 0.000 2.029 219 Q HA -0.272 4.069 4.340 0.003 0.000 0.209 219 Q C 2.336 178.325 176.000 -0.018 0.000 0.999 219 Q CA 2.686 58.516 55.803 0.045 0.000 0.857 219 Q CB -0.410 28.411 28.738 0.138 0.000 0.926 219 Q HN 0.584 nan 8.270 nan 0.000 0.415 220 L N 0.437 121.655 121.223 -0.010 0.000 2.129 220 L HA -0.208 4.133 4.340 0.003 0.000 0.212 220 L C 2.466 179.324 176.870 -0.020 0.000 1.087 220 L CA 1.423 56.245 54.840 -0.030 0.000 0.757 220 L CB -0.484 41.549 42.059 -0.043 0.000 0.896 220 L HN 0.385 nan 8.230 nan 0.000 0.434 221 S N -0.843 114.852 115.700 -0.008 0.000 2.603 221 S HA -0.012 4.460 4.470 0.003 0.000 0.229 221 S C 0.868 175.438 174.600 -0.050 0.000 0.972 221 S CA -0.088 58.106 58.200 -0.009 0.000 0.935 221 S CB -0.164 63.042 63.200 0.011 0.000 0.769 221 S HN 0.321 nan 8.310 nan 0.000 0.536 222 R N 0.725 121.154 120.500 -0.118 0.000 2.598 222 R HA 0.567 4.908 4.340 0.003 0.000 0.279 222 R C -0.740 175.484 176.300 -0.127 0.000 0.984 222 R CA -0.579 55.364 56.100 -0.262 0.000 0.999 222 R CB 0.913 30.812 30.300 -0.668 0.000 1.114 222 R HN 0.268 nan 8.270 nan 0.000 0.493 223 E N 2.296 122.484 120.200 -0.020 0.000 2.175 223 E HA 0.266 4.617 4.350 0.003 0.000 0.278 223 E C -2.345 174.405 176.600 0.250 0.000 0.969 223 E CA -2.197 54.265 56.400 0.104 0.000 0.796 223 E CB 1.309 31.076 29.700 0.112 0.000 1.104 223 E HN 0.213 nan 8.360 nan 0.000 0.395 224 P HA 0.027 nan 4.420 nan 0.000 0.269 224 P C -0.805 176.586 177.300 0.152 0.000 1.215 224 P CA 0.080 63.287 63.100 0.179 0.000 0.780 224 P CB 0.615 32.392 31.700 0.128 0.000 0.898 225 R N 2.044 122.618 120.500 0.124 0.000 2.810 225 R HA 0.554 4.896 4.340 0.003 0.000 0.245 225 R C -2.355 173.992 176.300 0.077 0.000 1.168 225 R CA -2.060 54.077 56.100 0.063 0.000 1.096 225 R CB -1.056 29.239 30.300 -0.008 0.000 1.259 225 R HN 0.287 nan 8.270 nan 0.000 0.518 226 P HA 0.064 nan 4.420 nan 0.000 0.265 226 P C -0.131 177.229 177.300 0.100 0.000 1.193 226 P CA 0.117 63.260 63.100 0.072 0.000 0.765 226 P CB 0.388 32.121 31.700 0.055 0.000 0.823 227 L N 5.457 126.741 121.223 0.103 0.000 2.483 227 L HA 0.135 4.477 4.340 0.003 0.000 0.276 227 L C -1.459 175.486 176.870 0.125 0.000 1.213 227 L CA -1.445 53.465 54.840 0.116 0.000 0.843 227 L CB 0.118 42.236 42.059 0.098 0.000 1.107 227 L HN 0.322 nan 8.230 nan 0.000 0.487 228 P HA 0.130 nan 4.420 nan 0.000 0.282 228 P C -1.365 175.990 177.300 0.091 0.000 1.286 228 P CA -0.330 62.837 63.100 0.113 0.000 0.777 228 P CB 0.583 32.317 31.700 0.056 0.000 1.184 229 K N 0.008 120.425 120.400 0.029 0.000 2.471 229 K HA 0.427 4.749 4.320 0.003 0.000 0.252 229 K C -0.675 175.853 176.600 -0.120 0.000 0.938 229 K CA -0.925 55.366 56.287 0.006 0.000 0.796 229 K CB 1.653 34.159 32.500 0.010 0.000 1.161 229 K HN 0.307 nan 8.250 nan 0.000 0.425 230 L N 3.606 124.704 121.223 -0.208 0.000 2.350 230 L HA 0.440 4.781 4.340 0.003 0.000 0.275 230 L C -0.736 175.997 176.870 -0.229 0.000 1.099 230 L CA -0.214 54.365 54.840 -0.434 0.000 0.808 230 L CB 0.501 42.050 42.059 -0.850 0.000 1.149 230 L HN 0.450 nan 8.230 nan 0.000 0.442 231 I N 6.789 127.245 120.570 -0.189 0.000 2.439 231 I HA 0.314 4.486 4.170 0.003 0.000 0.283 231 I C -0.326 175.742 176.117 -0.081 0.000 1.023 231 I CA -0.372 60.868 61.300 -0.100 0.000 1.100 231 I CB 1.267 39.219 38.000 -0.079 0.000 1.238 231 I HN 0.528 nan 8.210 nan 0.000 0.445 232 I N 6.044 126.589 120.570 -0.043 0.000 2.325 232 I HA 0.211 4.383 4.170 0.003 0.000 0.291 232 I C 1.115 177.183 176.117 -0.082 0.000 1.019 232 I CA -0.266 61.001 61.300 -0.054 0.000 1.302 232 I CB 0.992 39.012 38.000 0.033 0.000 1.401 232 I HN 0.456 nan 8.210 nan 0.000 0.485 233 K N 4.615 124.935 120.400 -0.135 0.000 2.444 233 K HA 0.199 4.521 4.320 0.003 0.000 0.193 233 K C 0.366 176.897 176.600 -0.115 0.000 1.024 233 K CA 0.298 56.517 56.287 -0.113 0.000 1.077 233 K CB 0.301 32.727 32.500 -0.123 0.000 0.833 233 K HN 0.454 nan 8.250 nan 0.000 0.517 234 R N -0.173 120.245 120.500 -0.137 0.000 2.752 234 R HA 0.263 4.604 4.340 0.003 0.000 0.271 234 R C -1.647 174.567 176.300 -0.144 0.000 1.026 234 R CA -0.825 55.187 56.100 -0.147 0.000 0.901 234 R CB 1.165 31.342 30.300 -0.206 0.000 1.243 234 R HN -0.196 nan 8.270 nan 0.000 0.463 235 K N 2.615 122.923 120.400 -0.152 0.000 2.624 235 K HA 0.377 4.698 4.320 0.003 0.000 0.200 235 K C -2.354 174.112 176.600 -0.224 0.000 1.036 235 K CA -1.673 54.528 56.287 -0.143 0.000 1.029 235 K CB 0.989 33.450 32.500 -0.066 0.000 1.317 235 K HN 0.269 nan 8.250 nan 0.000 0.555 236 P HA -0.029 nan 4.420 nan 0.000 0.270 236 P C 0.143 177.307 177.300 -0.228 0.000 1.221 236 P CA -0.067 62.792 63.100 -0.401 0.000 0.788 236 P CB 0.729 32.010 31.700 -0.698 0.000 0.904 237 E N -0.646 119.465 120.200 -0.147 0.000 2.274 237 E HA -0.019 4.332 4.350 0.003 0.000 0.194 237 E C 0.741 177.314 176.600 -0.045 0.000 0.996 237 E CA 0.920 57.276 56.400 -0.073 0.000 0.840 237 E CB 0.086 29.761 29.700 -0.042 0.000 0.772 237 E HN 0.578 nan 8.360 nan 0.000 0.491 238 S N -1.194 114.474 115.700 -0.053 0.000 2.579 238 S HA 0.302 4.774 4.470 0.003 0.000 0.272 238 S C 0.593 175.171 174.600 -0.037 0.000 1.141 238 S CA -0.812 57.380 58.200 -0.013 0.000 0.843 238 S CB 1.136 64.398 63.200 0.103 0.000 1.122 238 S HN 0.036 nan 8.310 nan 0.000 0.468 239 I N 0.445 120.932 120.570 -0.139 0.000 2.361 239 I HA -0.030 4.142 4.170 0.003 0.000 0.251 239 I C 0.863 176.997 176.117 0.029 0.000 1.133 239 I CA 1.379 62.646 61.300 -0.054 0.000 1.413 239 I CB -0.163 37.621 38.000 -0.360 0.000 1.073 239 I HN 0.712 nan 8.210 nan 0.000 0.424 240 F N 0.598 120.673 119.950 0.208 0.000 2.771 240 F HA -0.054 4.474 4.527 0.003 0.000 0.299 240 F C 1.381 177.263 175.800 0.137 0.000 1.177 240 F CA 0.676 58.777 58.000 0.168 0.000 1.450 240 F CB -0.615 38.450 39.000 0.108 0.000 1.114 240 F HN 0.139 nan 8.300 nan 0.000 0.587 241 D N -2.505 118.013 120.400 0.196 0.000 2.395 241 D HA 0.048 4.690 4.640 0.003 0.000 0.213 241 D C -0.075 176.188 176.300 -0.062 0.000 1.110 241 D CA 0.038 54.064 54.000 0.043 0.000 0.835 241 D CB 0.095 40.849 40.800 -0.077 0.000 0.965 241 D HN 0.051 nan 8.370 nan 0.000 0.505 242 Y N 1.203 121.531 120.300 0.047 0.000 2.480 242 Y HA 0.286 4.838 4.550 0.002 0.000 0.338 242 Y C 0.964 176.894 175.900 0.051 0.000 1.220 242 Y CA 0.107 58.197 58.100 -0.017 0.000 1.430 242 Y CB 0.599 39.112 38.460 0.089 0.000 1.311 242 Y HN -0.313 nan 8.280 nan 0.000 0.575 243 R N 1.775 122.330 120.500 0.091 0.000 2.803 243 R HA 0.231 4.572 4.340 0.003 0.000 0.276 243 R C 0.387 176.786 176.300 0.165 0.000 0.978 243 R CA -0.857 55.333 56.100 0.149 0.000 0.939 243 R CB 0.907 31.260 30.300 0.088 0.000 1.179 243 R HN 0.691 nan 8.270 nan 0.000 0.472 244 F N 2.083 122.114 119.950 0.136 0.000 2.115 244 F HA -0.260 4.269 4.527 0.003 0.000 0.300 244 F C 1.425 177.287 175.800 0.104 0.000 1.092 244 F CA 2.061 60.118 58.000 0.096 0.000 1.245 244 F CB 0.236 39.231 39.000 -0.008 0.000 0.995 244 F HN 0.582 nan 8.300 nan 0.000 0.481 245 E N 0.182 120.392 120.200 0.017 0.000 2.204 245 E HA -0.156 4.196 4.350 0.003 0.000 0.194 245 E C 1.706 178.174 176.600 -0.220 0.000 0.989 245 E CA 1.218 57.564 56.400 -0.089 0.000 0.824 245 E CB -0.614 29.094 29.700 0.014 0.000 0.756 245 E HN 0.465 nan 8.360 nan 0.000 0.477 246 D N -0.323 119.864 120.400 -0.355 0.000 2.351 246 D HA -0.093 4.548 4.640 0.003 0.000 0.216 246 D C -0.274 175.700 176.300 -0.542 0.000 0.968 246 D CA 0.705 54.416 54.000 -0.481 0.000 0.899 246 D CB -0.044 40.371 40.800 -0.642 0.000 0.907 246 D HN 0.148 nan 8.370 nan 0.000 0.514 247 F N 0.772 120.569 119.950 -0.254 0.000 2.443 247 F HA 0.391 4.919 4.527 0.002 0.000 0.335 247 F C 0.717 176.293 175.800 -0.373 0.000 1.104 247 F CA -0.725 57.072 58.000 -0.338 0.000 1.013 247 F CB 1.602 40.330 39.000 -0.454 0.000 1.136 247 F HN -0.390 nan 8.300 nan 0.000 0.470 248 E N 3.360 123.485 120.200 -0.125 0.000 2.278 248 E HA 0.390 4.741 4.350 0.003 0.000 0.272 248 E C -1.313 175.162 176.600 -0.210 0.000 0.890 248 E CA -0.511 55.789 56.400 -0.166 0.000 0.770 248 E CB 2.968 32.597 29.700 -0.120 0.000 1.212 248 E HN 0.511 nan 8.360 nan 0.000 0.415 249 I N 2.990 123.426 120.570 -0.222 0.000 2.321 249 I HA 0.147 4.318 4.170 0.003 0.000 0.291 249 I C 0.279 176.336 176.117 -0.100 0.000 0.998 249 I CA -0.211 60.951 61.300 -0.229 0.000 1.227 249 I CB 0.917 38.737 38.000 -0.300 0.000 1.368 249 I HN 0.155 nan 8.210 nan 0.000 0.466 250 E N 3.951 124.111 120.200 -0.067 0.000 2.221 250 E HA 0.437 4.788 4.350 0.003 0.000 0.268 250 E C 0.587 177.207 176.600 0.033 0.000 0.933 250 E CA -0.247 56.146 56.400 -0.012 0.000 0.809 250 E CB 1.877 31.564 29.700 -0.022 0.000 1.190 250 E HN 0.773 nan 8.360 nan 0.000 0.406 251 G N 1.964 110.794 108.800 0.050 0.000 2.198 251 G HA2 -0.318 3.644 3.960 0.003 0.000 0.260 251 G HA3 -0.318 3.644 3.960 0.003 0.000 0.260 251 G C -0.288 174.691 174.900 0.131 0.000 1.025 251 G CA 0.603 45.744 45.100 0.068 0.000 0.769 251 G HN 0.398 nan 8.290 nan 0.000 0.507 252 Y N 0.985 121.275 120.300 -0.015 0.000 2.404 252 Y HA 0.520 5.072 4.550 0.002 0.000 0.344 252 Y C 0.012 175.902 175.900 -0.016 0.000 0.995 252 Y CA -1.409 56.684 58.100 -0.012 0.000 1.201 252 Y CB 1.397 39.848 38.460 -0.014 0.000 1.151 252 Y HN 0.174 nan 8.280 nan 0.000 0.517 253 D N 8.574 128.807 120.400 -0.278 0.000 2.586 253 D HA 0.300 4.942 4.640 0.003 0.000 0.254 253 D C -3.117 172.954 176.300 -0.382 0.000 1.248 253 D CA -1.527 52.291 54.000 -0.304 0.000 0.843 253 D CB 1.021 41.735 40.800 -0.144 0.000 1.332 253 D HN 0.224 nan 8.370 nan 0.000 0.523 254 P HA 0.253 nan 4.420 nan 0.000 0.283 254 P C -0.031 177.141 177.300 -0.213 0.000 1.278 254 P CA -0.455 62.427 63.100 -0.363 0.000 0.834 254 P CB 1.243 32.667 31.700 -0.459 0.000 1.150 255 H N -0.387 118.634 119.070 -0.082 0.000 2.703 255 H HA 0.159 4.716 4.556 0.002 0.000 0.377 255 H C -1.781 173.527 175.328 -0.034 0.000 1.392 255 H CA -0.771 55.255 56.048 -0.037 0.000 1.458 255 H CB -0.792 28.969 29.762 -0.002 0.000 1.529 255 H HN 0.292 nan 8.280 nan 0.000 0.619 256 P HA 0.009 nan 4.420 nan 0.000 0.269 256 P C 0.265 177.614 177.300 0.081 0.000 1.209 256 P CA -0.030 63.112 63.100 0.071 0.000 0.776 256 P CB 0.308 32.048 31.700 0.067 0.000 0.876 257 G N 1.753 110.595 108.800 0.069 0.000 2.664 257 G HA2 0.384 4.346 3.960 0.003 0.000 0.242 257 G HA3 0.384 4.346 3.960 0.003 0.000 0.242 257 G C -0.626 174.332 174.900 0.096 0.000 1.225 257 G CA -0.367 44.782 45.100 0.081 0.000 0.849 257 G HN 0.437 nan 8.290 nan 0.000 0.581 258 I N 0.828 121.477 120.570 0.131 0.000 2.500 258 I HA 0.241 4.413 4.170 0.003 0.000 0.286 258 I C -0.144 176.092 176.117 0.197 0.000 1.063 258 I CA -0.853 60.554 61.300 0.178 0.000 1.062 258 I CB 2.110 40.288 38.000 0.297 0.000 1.223 258 I HN 0.243 nan 8.210 nan 0.000 0.435 259 K N 4.767 125.235 120.400 0.114 0.000 2.185 259 K HA 0.801 5.122 4.320 0.003 0.000 0.271 259 K C -0.404 176.220 176.600 0.039 0.000 1.013 259 K CA -0.366 55.970 56.287 0.081 0.000 0.943 259 K CB 2.092 34.615 32.500 0.038 0.000 0.998 259 K HN 0.733 nan 8.250 nan 0.000 0.468 260 A N 3.223 126.053 122.820 0.017 0.000 2.574 260 A HA 0.556 4.877 4.320 0.003 0.000 0.297 260 A C -2.703 174.885 177.584 0.007 0.000 1.062 260 A CA -1.253 50.729 52.037 -0.092 0.000 0.686 260 A CB 1.403 20.099 19.000 -0.506 0.000 1.285 260 A HN 0.498 nan 8.150 nan 0.000 0.403 261 P HA 0.415 nan 4.420 nan 0.000 0.288 261 P C -0.359 177.037 177.300 0.159 0.000 1.267 261 P CA -0.282 62.870 63.100 0.086 0.000 0.815 261 P CB 1.580 33.305 31.700 0.042 0.000 0.989 262 V N 2.459 122.416 119.914 0.072 0.000 2.583 262 V HA 0.504 4.625 4.120 0.003 0.000 0.287 262 V C 0.026 176.087 176.094 -0.054 0.000 1.051 262 V CA -0.465 61.871 62.300 0.060 0.000 1.010 262 V CB 0.460 32.343 31.823 0.101 0.000 0.988 262 V HN 0.792 nan 8.190 nan 0.000 0.478 263 A N 7.579 130.252 122.820 -0.245 0.000 2.320 263 A HA 0.666 4.987 4.320 0.003 0.000 0.287 263 A C -0.099 177.476 177.584 -0.015 0.000 1.181 263 A CA -0.518 51.332 52.037 -0.313 0.000 0.831 263 A CB 0.113 18.613 19.000 -0.834 0.000 1.102 263 A HN 0.863 nan 8.150 nan 0.000 0.513 264 I N 0.000 120.604 120.570 0.057 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.407 61.300 0.178 0.000 1.566 264 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494