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 1tdu_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 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.383 55.300 0.137 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 K N 1.233 121.712 120.400 0.131 0.000 2.057 2 K HA -0.149 4.171 4.320 0.000 0.000 0.207 2 K C 1.123 177.777 176.600 0.091 0.000 1.049 2 K CA 2.368 58.711 56.287 0.093 0.000 0.931 2 K CB -0.533 32.006 32.500 0.064 0.000 0.714 2 K HN 0.867 nan 8.250 nan 0.000 0.440 3 Q N 0.282 120.152 119.800 0.116 0.000 2.061 3 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 3 Q C 2.160 178.241 176.000 0.135 0.000 0.984 3 Q CA 1.963 57.813 55.803 0.079 0.000 0.846 3 Q CB -0.730 27.984 28.738 -0.040 0.000 0.902 3 Q HN 0.512 nan 8.270 nan 0.000 0.421 4 Y N 0.594 120.943 120.300 0.081 0.000 2.114 4 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 4 Y C 1.673 177.553 175.900 -0.034 0.000 1.143 4 Y CA 1.231 59.334 58.100 0.005 0.000 1.135 4 Y CB -0.324 38.126 38.460 -0.017 0.000 0.980 4 Y HN 0.058 nan 8.280 nan 0.000 0.499 5 L N 0.844 122.027 121.223 -0.067 0.000 2.079 5 L HA -0.220 4.121 4.340 0.000 0.000 0.210 5 L C 2.350 179.136 176.870 -0.140 0.000 1.081 5 L CA 1.899 56.652 54.840 -0.145 0.000 0.752 5 L CB -0.928 41.126 42.059 -0.008 0.000 0.896 5 L HN 0.304 nan 8.230 nan 0.000 0.433 6 E N -0.911 119.246 120.200 -0.072 0.000 2.077 6 E HA -0.257 4.093 4.350 0.000 0.000 0.193 6 E C 2.133 178.667 176.600 -0.110 0.000 0.989 6 E CA 1.194 57.560 56.400 -0.056 0.000 0.800 6 E CB -0.247 29.451 29.700 -0.002 0.000 0.746 6 E HN 0.304 nan 8.360 nan 0.000 0.452 7 L N 0.611 121.729 121.223 -0.175 0.000 2.046 7 L HA -0.176 4.164 4.340 0.000 0.000 0.208 7 L C 2.118 178.799 176.870 -0.315 0.000 1.077 7 L CA 1.689 56.336 54.840 -0.323 0.000 0.747 7 L CB -0.317 41.503 42.059 -0.398 0.000 0.896 7 L HN 0.150 nan 8.230 nan 0.000 0.432 8 M N -1.045 118.330 119.600 -0.375 0.000 2.082 8 M HA -0.283 4.197 4.480 0.000 0.000 0.258 8 M C 2.388 178.582 176.300 -0.177 0.000 1.069 8 M CA 2.208 57.329 55.300 -0.299 0.000 1.102 8 M CB -0.533 31.864 32.600 -0.338 0.000 1.336 8 M HN 0.365 nan 8.290 nan 0.000 0.404 9 Q N 0.782 120.498 119.800 -0.140 0.000 2.124 9 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 9 Q C 1.811 177.772 176.000 -0.065 0.000 0.977 9 Q CA 1.787 57.544 55.803 -0.077 0.000 0.850 9 Q CB -0.237 28.472 28.738 -0.049 0.000 0.901 9 Q HN 0.373 nan 8.270 nan 0.000 0.429 10 K N -0.963 119.385 120.400 -0.085 0.000 2.057 10 K HA -0.107 4.213 4.320 0.000 0.000 0.207 10 K C 1.755 178.316 176.600 -0.065 0.000 1.049 10 K CA 1.444 57.691 56.287 -0.067 0.000 0.931 10 K CB 0.026 32.473 32.500 -0.089 0.000 0.714 10 K HN 0.158 nan 8.250 nan 0.000 0.440 11 V N 1.737 121.594 119.914 -0.095 0.000 2.358 11 V HA -0.232 3.888 4.120 0.000 0.000 0.246 11 V C 2.298 178.370 176.094 -0.037 0.000 1.047 11 V CA 1.448 63.710 62.300 -0.062 0.000 1.035 11 V CB -0.390 31.387 31.823 -0.077 0.000 0.658 11 V HN 0.307 nan 8.190 nan 0.000 0.452 12 L N -0.129 121.066 121.223 -0.046 0.000 2.046 12 L HA -0.162 4.178 4.340 0.000 0.000 0.208 12 L C 2.343 179.214 176.870 0.002 0.000 1.077 12 L CA 1.541 56.368 54.840 -0.021 0.000 0.747 12 L CB -0.705 41.340 42.059 -0.024 0.000 0.896 12 L HN 0.350 nan 8.230 nan 0.000 0.432 13 D N -0.209 120.190 120.400 -0.002 0.000 2.162 13 D HA -0.121 4.519 4.640 0.000 0.000 0.203 13 D C 1.828 178.133 176.300 0.008 0.000 0.967 13 D CA 1.161 55.165 54.000 0.007 0.000 0.840 13 D CB 0.163 40.966 40.800 0.005 0.000 0.972 13 D HN 0.426 nan 8.370 nan 0.000 0.482 14 E N 0.053 120.255 120.200 0.004 0.000 2.465 14 E HA 0.198 4.549 4.350 0.000 0.000 0.209 14 E C 1.033 177.642 176.600 0.015 0.000 0.951 14 E CA -0.231 56.176 56.400 0.011 0.000 0.997 14 E CB 0.848 30.556 29.700 0.014 0.000 1.025 14 E HN 0.014 nan 8.360 nan 0.000 0.500 15 G N 1.307 110.114 108.800 0.011 0.000 2.414 15 G HA2 0.071 4.031 3.960 0.000 0.000 0.236 15 G HA3 0.071 4.031 3.960 0.000 0.000 0.236 15 G C -0.096 174.814 174.900 0.017 0.000 1.293 15 G CA -0.033 45.077 45.100 0.016 0.000 0.869 15 G HN -0.080 nan 8.290 nan 0.000 0.556 16 T N 1.830 116.396 114.554 0.020 0.000 2.837 16 T HA 0.289 4.639 4.350 0.000 0.000 0.285 16 T C 0.309 175.013 174.700 0.006 0.000 0.984 16 T CA -0.261 61.846 62.100 0.013 0.000 1.049 16 T CB 1.577 70.452 68.868 0.011 0.000 0.947 16 T HN 0.595 nan 8.240 nan 0.000 0.472 17 Q N 2.521 122.324 119.800 0.005 0.000 2.286 17 Q HA 0.209 4.549 4.340 0.000 0.000 0.267 17 Q C -0.518 175.480 176.000 -0.004 0.000 1.028 17 Q CA 0.366 56.170 55.803 0.002 0.000 0.901 17 Q CB 0.342 29.084 28.738 0.007 0.000 1.183 17 Q HN 0.448 nan 8.270 nan 0.000 0.392 18 K N 2.935 123.328 120.400 -0.013 0.000 2.328 18 K HA 0.307 4.627 4.320 0.000 0.000 0.246 18 K C -0.827 175.767 176.600 -0.010 0.000 0.955 18 K CA -0.922 55.353 56.287 -0.019 0.000 0.817 18 K CB 1.498 33.975 32.500 -0.039 0.000 1.208 18 K HN 0.581 nan 8.250 nan 0.000 0.432 19 N N 2.849 121.547 118.700 -0.003 0.000 2.444 19 N HA 0.022 4.762 4.740 0.000 0.000 0.271 19 N C -1.262 174.255 175.510 0.010 0.000 1.069 19 N CA -0.036 53.020 53.050 0.011 0.000 0.965 19 N CB 0.846 39.340 38.487 0.012 0.000 1.092 19 N HN 0.639 nan 8.380 nan 0.000 0.476 20 D N 2.349 122.769 120.400 0.032 0.000 2.449 20 D HA 0.164 4.804 4.640 0.000 0.000 0.250 20 D C 1.046 177.385 176.300 0.066 0.000 1.050 20 D CA -0.552 53.472 54.000 0.040 0.000 1.024 20 D CB 1.207 42.041 40.800 0.058 0.000 1.218 20 D HN 0.649 nan 8.370 nan 0.000 0.566 21 R N -0.918 119.628 120.500 0.077 0.000 2.211 21 R HA -0.154 4.186 4.340 0.000 0.000 0.240 21 R C 1.550 177.899 176.300 0.083 0.000 1.144 21 R CA 2.031 58.180 56.100 0.082 0.000 0.992 21 R CB -1.170 29.191 30.300 0.101 0.000 0.869 21 R HN 0.561 nan 8.270 nan 0.000 0.462 22 T N -3.618 110.993 114.554 0.095 0.000 3.081 22 T HA 0.231 4.581 4.350 0.000 0.000 0.255 22 T C 1.472 176.197 174.700 0.041 0.000 1.113 22 T CA 0.235 62.374 62.100 0.064 0.000 1.082 22 T CB 0.333 69.228 68.868 0.044 0.000 0.939 22 T HN 0.494 nan 8.240 nan 0.000 0.506 23 G N 0.798 109.629 108.800 0.051 0.000 2.168 23 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 23 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 23 G C 0.780 175.701 174.900 0.036 0.000 0.997 23 G CA 0.738 45.861 45.100 0.038 0.000 0.708 23 G HN 0.562 nan 8.290 nan 0.000 0.520 24 T N -0.160 114.426 114.554 0.054 0.000 2.896 24 T HA 0.421 4.771 4.350 0.000 0.000 0.263 24 T C 1.646 176.401 174.700 0.091 0.000 1.050 24 T CA 1.659 63.788 62.100 0.048 0.000 1.140 24 T CB -0.075 68.796 68.868 0.005 0.000 0.877 24 T HN 2.197 nan 8.240 nan 0.000 0.457 25 G N 0.285 109.158 108.800 0.121 0.000 2.719 25 G HA2 0.058 4.018 3.960 0.000 0.000 0.686 25 G HA3 0.058 4.018 3.960 0.000 0.000 0.686 25 G C -0.549 174.419 174.900 0.112 0.000 1.201 25 G CA -0.592 44.562 45.100 0.090 0.000 0.768 25 G HN 0.355 nan 8.290 nan 0.000 0.629 26 T N 1.332 115.895 114.554 0.015 0.000 2.956 26 T HA 0.606 4.956 4.350 0.000 0.000 0.312 26 T C -0.040 174.638 174.700 -0.037 0.000 1.151 26 T CA -0.636 61.421 62.100 -0.071 0.000 1.024 26 T CB 1.265 69.997 68.868 -0.227 0.000 1.140 26 T HN 0.678 nan 8.240 nan 0.000 0.473 27 L N 2.610 123.819 121.223 -0.023 0.000 2.282 27 L HA 0.697 5.037 4.340 0.000 0.000 0.288 27 L C 0.141 177.020 176.870 0.016 0.000 1.033 27 L CA -0.511 54.328 54.840 -0.002 0.000 0.807 27 L CB 1.629 43.689 42.059 0.002 0.000 1.209 27 L HN 0.507 nan 8.230 nan 0.000 0.423 28 S N 4.476 120.191 115.700 0.026 0.000 2.521 28 S HA 0.778 5.248 4.470 0.000 0.000 0.295 28 S C -0.648 173.996 174.600 0.073 0.000 1.098 28 S CA -0.637 57.600 58.200 0.062 0.000 0.999 28 S CB 1.245 64.471 63.200 0.043 0.000 1.034 28 S HN 0.495 nan 8.310 nan 0.000 0.483 29 I N 0.917 121.548 120.570 0.102 0.000 3.002 29 I HA 0.799 4.969 4.170 0.000 0.000 0.310 29 I C -1.552 174.696 176.117 0.218 0.000 1.087 29 I CA -1.123 60.251 61.300 0.123 0.000 1.017 29 I CB 1.899 39.941 38.000 0.071 0.000 1.226 29 I HN 0.572 nan 8.210 nan 0.000 0.443 30 F N 2.776 122.747 119.950 0.036 0.000 2.493 30 F HA 0.761 5.288 4.527 0.000 0.000 0.329 30 F C 0.299 176.117 175.800 0.030 0.000 1.126 30 F CA -0.204 57.815 58.000 0.032 0.000 0.937 30 F CB 1.592 40.606 39.000 0.022 0.000 1.146 30 F HN 0.959 nan 8.300 nan 0.000 0.442 31 G N 4.091 112.560 108.800 -0.552 0.000 3.129 31 G HA2 0.007 3.967 3.960 0.000 0.000 0.385 31 G HA3 0.007 3.967 3.960 0.000 0.000 0.385 31 G C -1.624 173.203 174.900 -0.121 0.000 1.046 31 G CA -0.208 44.619 45.100 -0.456 0.000 0.933 31 G HN 1.277 nan 8.290 nan 0.000 0.424 32 H N 0.588 119.516 119.070 -0.236 0.000 2.974 32 H HA 0.748 5.305 4.556 0.000 0.000 0.366 32 H C -0.572 174.689 175.328 -0.111 0.000 1.155 32 H CA -0.410 55.585 56.048 -0.089 0.000 1.186 32 H CB 2.020 31.826 29.762 0.073 0.000 1.799 32 H HN 0.684 nan 8.280 nan 0.000 0.541 33 Q N 4.212 123.695 119.800 -0.528 0.000 2.372 33 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 33 Q C -1.598 174.222 176.000 -0.301 0.000 1.078 33 Q CA -0.971 54.644 55.803 -0.312 0.000 0.806 33 Q CB 1.890 30.452 28.738 -0.294 0.000 1.332 33 Q HN 0.697 nan 8.270 nan 0.000 0.435 34 M N 2.238 121.783 119.600 -0.091 0.000 2.501 34 M HA 0.535 5.015 4.480 0.000 0.000 0.293 34 M C -1.072 174.996 176.300 -0.386 0.000 1.192 34 M CA -0.734 54.432 55.300 -0.223 0.000 0.886 34 M CB 2.884 35.395 32.600 -0.148 0.000 1.710 34 M HN 0.493 nan 8.290 nan 0.000 0.457 35 R N 1.542 121.709 120.500 -0.555 0.000 2.480 35 R HA 0.677 5.017 4.340 0.000 0.000 0.306 35 R C -2.056 173.885 176.300 -0.598 0.000 0.958 35 R CA -0.315 55.520 56.100 -0.443 0.000 0.861 35 R CB 1.206 31.353 30.300 -0.256 0.000 1.171 35 R HN 0.587 nan 8.270 nan 0.000 0.445 36 F N 3.270 123.238 119.950 0.029 0.000 2.382 36 F HA 0.281 4.808 4.527 0.000 0.000 0.361 36 F C 0.334 176.185 175.800 0.084 0.000 1.109 36 F CA -1.020 57.027 58.000 0.078 0.000 1.031 36 F CB 1.303 40.392 39.000 0.149 0.000 1.234 36 F HN 0.394 nan 8.300 nan 0.000 0.445 37 N N 3.538 122.354 118.700 0.193 0.000 2.406 37 N HA 0.012 4.752 4.740 0.000 0.000 0.265 37 N C 0.712 176.327 175.510 0.174 0.000 1.203 37 N CA 0.062 53.202 53.050 0.150 0.000 0.945 37 N CB 0.668 39.213 38.487 0.096 0.000 1.165 37 N HN 0.520 nan 8.380 nan 0.000 0.485 38 L N 3.107 124.433 121.223 0.172 0.000 2.465 38 L HA -0.010 4.330 4.340 0.000 0.000 0.224 38 L C 2.176 179.143 176.870 0.162 0.000 1.145 38 L CA 0.979 55.924 54.840 0.175 0.000 0.834 38 L CB -0.550 41.590 42.059 0.135 0.000 0.944 38 L HN 0.578 nan 8.230 nan 0.000 0.451 39 Q N -0.327 119.546 119.800 0.122 0.000 2.167 39 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 39 Q C 1.072 177.139 176.000 0.112 0.000 0.970 39 Q CA 1.166 57.033 55.803 0.107 0.000 0.855 39 Q CB -0.174 28.613 28.738 0.081 0.000 0.911 39 Q HN 0.514 nan 8.270 nan 0.000 0.438 40 D N 0.018 120.487 120.400 0.114 0.000 2.363 40 D HA 0.185 4.825 4.640 0.000 0.000 0.226 40 D C 0.664 177.034 176.300 0.117 0.000 1.020 40 D CA 0.780 54.844 54.000 0.105 0.000 0.892 40 D CB 0.314 41.175 40.800 0.101 0.000 0.900 40 D HN 0.274 nan 8.370 nan 0.000 0.531 41 G N 0.081 108.967 108.800 0.143 0.000 2.334 41 G HA2 -0.028 3.933 3.960 0.000 0.000 0.566 41 G HA3 -0.028 3.933 3.960 0.000 0.000 0.566 41 G C -1.426 173.586 174.900 0.187 0.000 1.413 41 G CA -1.216 43.975 45.100 0.151 0.000 0.993 41 G HN 0.011 nan 8.290 nan 0.000 0.642 42 F N 3.364 123.308 119.950 -0.011 0.000 2.472 42 F HA 0.528 5.055 4.527 0.000 0.000 0.364 42 F C -1.086 174.640 175.800 -0.124 0.000 1.090 42 F CA -2.084 55.869 58.000 -0.079 0.000 1.188 42 F CB 1.323 40.215 39.000 -0.179 0.000 1.105 42 F HN 0.201 nan 8.300 nan 0.000 0.536 43 P HA 0.015 nan 4.420 nan 0.000 0.231 43 P C -0.703 176.199 177.300 -0.663 0.000 1.756 43 P CA 0.036 62.780 63.100 -0.593 0.000 0.990 43 P CB -0.006 31.222 31.700 -0.787 0.000 1.973 44 L N 3.429 124.397 121.223 -0.424 0.000 2.255 44 L HA 0.175 4.515 4.340 0.000 0.000 0.289 44 L C 0.359 177.111 176.870 -0.197 0.000 1.046 44 L CA -0.881 53.751 54.840 -0.348 0.000 0.816 44 L CB 1.053 42.930 42.059 -0.303 0.000 1.197 44 L HN -0.015 nan 8.230 nan 0.000 0.427 45 V N 2.450 122.215 119.914 -0.248 0.000 2.814 45 V HA 0.146 4.266 4.120 0.000 0.000 0.307 45 V C 1.135 177.268 176.094 0.064 0.000 1.089 45 V CA 0.744 62.951 62.300 -0.155 0.000 1.212 45 V CB 0.168 31.793 31.823 -0.330 0.000 0.912 45 V HN 0.984 nan 8.190 nan 0.000 0.497 46 T N -0.909 113.696 114.554 0.085 0.000 2.990 46 T HA -0.001 4.349 4.350 0.000 0.000 0.250 46 T C 1.327 176.098 174.700 0.118 0.000 1.041 46 T CA 0.585 62.765 62.100 0.134 0.000 1.010 46 T CB -0.356 68.597 68.868 0.141 0.000 1.003 46 T HN 1.029 nan 8.240 nan 0.000 0.499 47 T N 0.528 115.100 114.554 0.030 0.000 3.160 47 T HA 0.204 4.554 4.350 0.000 0.000 0.257 47 T C 0.393 175.065 174.700 -0.045 0.000 1.147 47 T CA -0.115 61.926 62.100 -0.099 0.000 1.064 47 T CB -0.638 68.160 68.868 -0.117 0.000 0.949 47 T HN 0.820 nan 8.240 nan 0.000 0.526 48 K N -0.248 120.153 120.400 0.003 0.000 2.562 48 K HA 0.463 4.783 4.320 0.000 0.000 0.267 48 K C -1.193 175.408 176.600 0.001 0.000 0.938 48 K CA -1.200 55.097 56.287 0.017 0.000 0.840 48 K CB 1.588 34.077 32.500 -0.018 0.000 1.390 48 K HN -0.086 nan 8.250 nan 0.000 0.428 49 R N 2.151 122.658 120.500 0.013 0.000 2.343 49 R HA 0.177 4.517 4.340 0.000 0.000 0.326 49 R C -0.884 175.354 176.300 -0.104 0.000 1.055 49 R CA -0.290 55.816 56.100 0.009 0.000 0.961 49 R CB 0.002 30.327 30.300 0.042 0.000 0.978 49 R HN 0.663 nan 8.270 nan 0.000 0.443 50 C N 3.776 123.040 119.300 -0.060 0.000 2.466 50 C HA 0.236 4.696 4.460 0.000 0.000 0.379 50 C C -0.106 174.672 174.990 -0.353 0.000 1.251 50 C CA -0.558 58.249 59.018 -0.351 0.000 2.263 50 C CB 0.130 27.726 27.740 -0.240 0.000 2.511 50 C HN 0.803 nan 8.230 nan 0.000 0.573 51 H N 2.549 121.641 119.070 0.037 0.000 2.746 51 H HA 0.248 4.804 4.556 0.000 0.000 0.269 51 H C 0.700 176.004 175.328 -0.041 0.000 1.248 51 H CA -0.661 55.410 56.048 0.038 0.000 1.258 51 H CB 0.126 29.931 29.762 0.071 0.000 1.441 51 H HN 0.515 nan 8.280 nan 0.000 0.508 52 L N 2.484 123.693 121.223 -0.025 0.000 2.129 52 L HA -0.229 4.111 4.340 0.000 0.000 0.212 52 L C 2.492 179.361 176.870 -0.001 0.000 1.087 52 L CA 1.650 56.429 54.840 -0.102 0.000 0.757 52 L CB -0.179 41.808 42.059 -0.121 0.000 0.896 52 L HN 0.600 nan 8.230 nan 0.000 0.434 53 R N -1.840 118.749 120.500 0.148 0.000 2.189 53 R HA -0.045 4.295 4.340 0.000 0.000 0.223 53 R C 1.952 178.334 176.300 0.138 0.000 1.092 53 R CA 1.651 57.872 56.100 0.201 0.000 0.989 53 R CB -0.892 29.470 30.300 0.104 0.000 0.876 53 R HN 0.211 nan 8.270 nan 0.000 0.457 54 S N 0.637 116.406 115.700 0.115 0.000 2.377 54 S HA 0.108 4.578 4.470 0.000 0.000 0.223 54 S C 1.804 176.465 174.600 0.102 0.000 1.030 54 S CA 1.085 59.397 58.200 0.187 0.000 0.970 54 S CB -0.190 63.219 63.200 0.348 0.000 0.830 54 S HN 0.269 nan 8.310 nan 0.000 0.473 55 I N 1.698 122.074 120.570 -0.322 0.000 2.099 55 I HA -0.190 3.980 4.170 0.000 0.000 0.239 55 I C 2.348 178.304 176.117 -0.268 0.000 1.066 55 I CA 1.196 62.119 61.300 -0.627 0.000 1.324 55 I CB -0.396 37.116 38.000 -0.813 0.000 1.037 55 I HN 0.294 nan 8.210 nan 0.000 0.401 56 I N 0.760 121.196 120.570 -0.223 0.000 2.315 56 I HA -0.300 3.871 4.170 0.000 0.000 0.248 56 I C 2.420 178.488 176.117 -0.082 0.000 1.117 56 I CA 2.103 63.265 61.300 -0.230 0.000 1.404 56 I CB -0.704 37.114 38.000 -0.303 0.000 1.071 56 I HN 0.306 nan 8.210 nan 0.000 0.419 57 H N 0.538 119.658 119.070 0.082 0.000 2.387 57 H HA -0.174 4.382 4.556 0.000 0.000 0.299 57 H C 2.218 177.672 175.328 0.211 0.000 1.090 57 H CA 1.873 58.022 56.048 0.170 0.000 1.332 57 H CB 0.070 29.834 29.762 0.004 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.516 58 E N 0.505 120.818 120.200 0.188 0.000 2.031 58 E HA -0.196 4.154 4.350 0.000 0.000 0.193 58 E C 2.049 178.482 176.600 -0.279 0.000 0.994 58 E CA 0.993 57.425 56.400 0.053 0.000 0.800 58 E CB -0.061 29.700 29.700 0.102 0.000 0.752 58 E HN 0.270 nan 8.360 nan 0.000 0.447 59 L N 1.155 122.246 121.223 -0.220 0.000 2.012 59 L HA -0.183 4.157 4.340 0.000 0.000 0.210 59 L C 2.225 179.127 176.870 0.053 0.000 1.073 59 L CA 1.599 56.367 54.840 -0.120 0.000 0.748 59 L CB -0.511 41.506 42.059 -0.070 0.000 0.891 59 L HN 0.239 nan 8.230 nan 0.000 0.431 60 L N -2.291 118.995 121.223 0.105 0.000 2.083 60 L HA -0.231 4.109 4.340 0.000 0.000 0.209 60 L C 2.393 179.335 176.870 0.120 0.000 1.083 60 L CA 1.428 56.370 54.840 0.170 0.000 0.752 60 L CB -0.889 41.317 42.059 0.246 0.000 0.899 60 L HN 0.507 nan 8.230 nan 0.000 0.433 61 W N 1.050 122.289 121.300 -0.102 0.000 2.335 61 W HA -0.233 4.427 4.660 0.001 0.000 0.311 61 W C 2.284 178.780 176.519 -0.039 0.000 1.213 61 W CA 1.326 58.561 57.345 -0.183 0.000 1.274 61 W CB -0.408 29.042 29.460 -0.017 0.000 1.148 61 W HN -0.014 nan 8.180 nan 0.000 0.498 62 F N 0.514 120.386 119.950 -0.129 0.000 2.069 62 F HA -0.206 4.321 4.527 0.000 0.000 0.298 62 F C 2.323 178.049 175.800 -0.123 0.000 1.113 62 F CA 1.508 59.253 58.000 -0.425 0.000 1.214 62 F CB -1.647 36.925 39.000 -0.714 0.000 0.978 62 F HN -0.150 nan 8.300 nan 0.000 0.474 63 L N -0.506 120.935 121.223 0.363 0.000 2.265 63 L HA -0.178 4.162 4.340 0.000 0.000 0.215 63 L C 2.069 179.162 176.870 0.371 0.000 1.117 63 L CA 0.698 55.835 54.840 0.494 0.000 0.782 63 L CB -0.582 41.759 42.059 0.469 0.000 0.914 63 L HN 0.108 nan 8.230 nan 0.000 0.441 64 Q N 0.020 119.915 119.800 0.158 0.000 2.451 64 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 64 Q C 1.590 177.567 176.000 -0.039 0.000 0.947 64 Q CA 0.780 56.610 55.803 0.046 0.000 0.937 64 Q CB -0.001 28.710 28.738 -0.044 0.000 1.025 64 Q HN 0.488 nan 8.270 nan 0.000 0.511 65 G N 1.521 110.292 108.800 -0.048 0.000 2.149 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 65 G C -0.518 174.263 174.900 -0.198 0.000 1.018 65 G CA 0.294 45.337 45.100 -0.094 0.000 0.728 65 G HN 0.375 nan 8.290 nan 0.000 0.508 66 D N -0.051 120.146 120.400 -0.339 0.000 2.193 66 D HA 0.608 5.248 4.640 0.000 0.000 0.244 66 D C 1.433 177.372 176.300 -0.602 0.000 1.064 66 D CA 0.387 54.171 54.000 -0.360 0.000 0.845 66 D CB 0.918 41.586 40.800 -0.220 0.000 1.148 66 D HN 0.207 nan 8.370 nan 0.000 0.464 67 T N 0.347 114.739 114.554 -0.269 0.000 3.174 67 T HA 0.214 4.564 4.350 0.000 0.000 0.269 67 T C 0.257 175.042 174.700 0.142 0.000 1.017 67 T CA -0.739 61.244 62.100 -0.196 0.000 0.899 67 T CB -0.249 68.510 68.868 -0.182 0.000 1.077 67 T HN 0.217 nan 8.240 nan 0.000 0.552 68 N N 1.747 120.632 118.700 0.308 0.000 2.372 68 N HA 0.259 4.999 4.740 0.000 0.000 0.291 68 N C 0.821 176.524 175.510 0.321 0.000 1.024 68 N CA -0.617 52.596 53.050 0.271 0.000 0.873 68 N CB 1.657 40.238 38.487 0.156 0.000 1.206 68 N HN 0.215 nan 8.380 nan 0.000 0.486 69 I N 2.076 122.679 120.570 0.055 0.000 3.241 69 I HA 0.084 4.255 4.170 0.000 0.000 0.280 69 I C 1.855 177.753 176.117 -0.366 0.000 1.320 69 I CA 0.370 61.505 61.300 -0.276 0.000 1.413 69 I CB -1.288 36.479 38.000 -0.388 0.000 1.060 69 I HN 0.460 nan 8.210 nan 0.000 0.500 70 A N 1.343 124.092 122.820 -0.118 0.000 1.859 70 A HA -0.300 4.021 4.320 0.000 0.000 0.217 70 A C 2.355 179.941 177.584 0.004 0.000 1.198 70 A CA 2.180 54.200 52.037 -0.028 0.000 0.629 70 A CB -1.521 17.521 19.000 0.069 0.000 0.830 70 A HN 0.618 nan 8.150 nan 0.000 0.446 71 Y N 0.693 120.978 120.300 -0.026 0.000 2.139 71 Y HA -0.249 4.301 4.550 0.001 0.000 0.282 71 Y C 1.952 177.760 175.900 -0.154 0.000 1.179 71 Y CA 2.128 60.214 58.100 -0.023 0.000 1.161 71 Y CB -0.398 38.135 38.460 0.122 0.000 0.970 71 Y HN 0.237 nan 8.280 nan 0.000 0.511 72 L N -1.011 119.980 121.223 -0.387 0.000 2.131 72 L HA -0.249 4.091 4.340 0.000 0.000 0.210 72 L C 2.371 179.077 176.870 -0.273 0.000 1.092 72 L CA 1.639 56.195 54.840 -0.474 0.000 0.759 72 L CB -0.742 41.010 42.059 -0.511 0.000 0.903 72 L HN 0.393 nan 8.230 nan 0.000 0.435 73 H N -0.319 118.597 119.070 -0.256 0.000 2.395 73 H HA -0.108 4.448 4.556 0.000 0.000 0.299 73 H C 2.077 177.272 175.328 -0.221 0.000 1.070 73 H CA 0.809 56.742 56.048 -0.191 0.000 1.356 73 H CB 0.302 29.999 29.762 -0.108 0.000 1.401 73 H HN 0.390 nan 8.280 nan 0.000 0.524 74 E N 0.808 120.936 120.200 -0.120 0.000 2.160 74 E HA -0.167 4.183 4.350 0.000 0.000 0.195 74 E C 0.781 177.207 176.600 -0.289 0.000 0.991 74 E CA 1.093 57.388 56.400 -0.175 0.000 0.810 74 E CB -0.152 29.448 29.700 -0.166 0.000 0.742 74 E HN 0.594 nan 8.360 nan 0.000 0.466 75 N N 0.408 118.820 118.700 -0.481 0.000 2.295 75 N HA 0.089 4.829 4.740 0.000 0.000 0.221 75 N C -0.640 174.591 175.510 -0.464 0.000 1.129 75 N CA -0.090 52.578 53.050 -0.636 0.000 0.836 75 N CB 0.293 37.997 38.487 -1.306 0.000 1.040 75 N HN 0.124 nan 8.380 nan 0.000 0.494 76 N N -0.575 117.956 118.700 -0.282 0.000 2.713 76 N HA -0.183 4.557 4.740 0.000 0.000 0.251 76 N C -0.784 174.633 175.510 -0.154 0.000 1.117 76 N CA 0.430 53.364 53.050 -0.193 0.000 0.770 76 N CB -0.733 37.653 38.487 -0.170 0.000 1.137 76 N HN 0.134 nan 8.380 nan 0.000 0.566 77 V N -0.173 119.640 119.914 -0.167 0.000 2.364 77 V HA 0.287 4.408 4.120 0.000 0.000 0.272 77 V C 1.022 177.114 176.094 -0.003 0.000 1.036 77 V CA 0.148 62.398 62.300 -0.084 0.000 0.880 77 V CB 1.613 33.379 31.823 -0.094 0.000 0.991 77 V HN 0.172 nan 8.190 nan 0.000 0.460 78 T N 6.889 121.449 114.554 0.010 0.000 3.065 78 T HA 0.064 4.414 4.350 0.000 0.000 0.252 78 T C 1.737 176.460 174.700 0.039 0.000 1.099 78 T CA 1.140 63.267 62.100 0.045 0.000 1.063 78 T CB -0.302 68.565 68.868 -0.002 0.000 0.948 78 T HN 0.834 nan 8.240 nan 0.000 0.506 79 I N -1.894 118.657 120.570 -0.032 0.000 2.236 79 I HA -0.187 3.983 4.170 0.000 0.000 0.249 79 I C 1.632 177.639 176.117 -0.184 0.000 1.102 79 I CA 1.632 62.826 61.300 -0.178 0.000 1.365 79 I CB -0.502 37.267 38.000 -0.386 0.000 1.051 79 I HN 0.251 nan 8.210 nan 0.000 0.420 80 W N 1.541 122.894 121.300 0.088 0.000 3.388 80 W HA 0.141 4.802 4.660 0.001 0.000 0.324 80 W C 1.568 178.227 176.519 0.233 0.000 1.250 80 W CA -0.399 57.071 57.345 0.208 0.000 1.809 80 W CB -0.141 29.364 29.460 0.075 0.000 1.083 80 W HN 0.109 nan 8.180 nan 0.000 0.685 81 D N 1.163 121.751 120.400 0.313 0.000 2.092 81 D HA -0.232 4.408 4.640 0.000 0.000 0.193 81 D C 2.113 178.490 176.300 0.127 0.000 0.994 81 D CA 1.623 55.753 54.000 0.217 0.000 0.828 81 D CB -0.253 40.634 40.800 0.145 0.000 0.963 81 D HN 0.251 nan 8.370 nan 0.000 0.450 82 E N -0.444 119.744 120.200 -0.019 0.000 2.416 82 E HA -0.104 4.246 4.350 0.000 0.000 0.189 82 E C 0.711 177.001 176.600 -0.518 0.000 1.091 82 E CA 0.153 56.371 56.400 -0.304 0.000 0.889 82 E CB -0.491 28.901 29.700 -0.514 0.000 1.015 82 E HN 0.552 nan 8.360 nan 0.000 0.479 83 W N 0.585 122.000 121.300 0.191 0.000 2.870 83 W HA 0.455 5.115 4.660 0.000 0.000 0.358 83 W C 0.221 176.846 176.519 0.176 0.000 1.043 83 W CA -0.477 56.999 57.345 0.218 0.000 1.692 83 W CB 0.694 30.376 29.460 0.370 0.000 1.100 83 W HN 0.018 nan 8.180 nan 0.000 0.557 84 A N 2.151 125.141 122.820 0.284 0.000 2.331 84 A HA 0.336 4.656 4.320 0.000 0.000 0.283 84 A C 0.237 177.889 177.584 0.113 0.000 1.142 84 A CA -0.266 51.885 52.037 0.190 0.000 0.812 84 A CB 0.315 19.409 19.000 0.157 0.000 1.074 84 A HN 0.148 nan 8.150 nan 0.000 0.497 85 D N 0.992 121.446 120.400 0.090 0.000 2.372 85 D HA -0.072 4.568 4.640 0.000 0.000 0.243 85 D C 0.855 177.185 176.300 0.050 0.000 1.297 85 D CA 0.127 54.163 54.000 0.059 0.000 0.958 85 D CB 0.223 41.052 40.800 0.048 0.000 1.114 85 D HN 0.669 nan 8.370 nan 0.000 0.496 86 E N -0.902 119.320 120.200 0.037 0.000 2.219 86 E HA -0.254 4.096 4.350 0.000 0.000 0.198 86 E C 0.471 177.095 176.600 0.039 0.000 0.998 86 E CA 1.184 57.605 56.400 0.034 0.000 0.818 86 E CB -0.150 29.564 29.700 0.024 0.000 0.741 86 E HN 0.451 nan 8.360 nan 0.000 0.477 87 N N -0.864 117.860 118.700 0.039 0.000 2.313 87 N HA 0.138 4.878 4.740 0.000 0.000 0.207 87 N C 0.602 176.140 175.510 0.046 0.000 1.141 87 N CA 0.646 53.720 53.050 0.040 0.000 0.830 87 N CB 1.034 39.540 38.487 0.032 0.000 1.008 87 N HN 0.254 nan 8.380 nan 0.000 0.481 88 G N -0.211 108.621 108.800 0.053 0.000 2.184 88 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 88 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 88 G C -0.537 174.399 174.900 0.061 0.000 0.975 88 G CA 0.042 45.169 45.100 0.045 0.000 0.642 88 G HN 0.359 nan 8.290 nan 0.000 0.536 89 D N -0.025 120.413 120.400 0.063 0.000 2.302 89 D HA 0.457 5.097 4.640 0.000 0.000 0.248 89 D C 1.216 177.559 176.300 0.072 0.000 1.094 89 D CA -0.185 53.853 54.000 0.063 0.000 0.897 89 D CB 1.395 42.217 40.800 0.036 0.000 1.200 89 D HN 0.150 nan 8.370 nan 0.000 0.429 90 L N 1.211 122.468 121.223 0.056 0.000 2.728 90 L HA 0.249 4.589 4.340 0.000 0.000 0.238 90 L C 1.296 178.154 176.870 -0.021 0.000 1.143 90 L CA 0.017 54.882 54.840 0.042 0.000 0.937 90 L CB -0.045 42.013 42.059 -0.002 0.000 1.225 90 L HN 0.679 nan 8.230 nan 0.000 0.507 91 G N 0.902 109.680 108.800 -0.036 0.000 2.725 91 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 91 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 91 G C -2.561 172.264 174.900 -0.125 0.000 1.357 91 G CA -0.621 44.437 45.100 -0.071 0.000 0.866 91 G HN 0.017 nan 8.290 nan 0.000 0.548 92 P HA 0.348 nan 4.420 nan 0.000 0.225 92 P C 0.956 178.103 177.300 -0.255 0.000 1.768 92 P CA 0.315 63.304 63.100 -0.186 0.000 0.943 92 P CB -0.298 31.293 31.700 -0.181 0.000 1.936 93 V N -2.283 117.455 119.914 -0.294 0.000 3.751 93 V HA 0.056 4.176 4.120 0.000 0.000 0.274 93 V C 1.437 177.264 176.094 -0.446 0.000 0.960 93 V CA -0.181 61.858 62.300 -0.434 0.000 0.960 93 V CB -0.944 30.607 31.823 -0.454 0.000 1.244 93 V HN 0.076 nan 8.190 nan 0.000 0.417 94 Y N 1.399 121.429 120.300 -0.451 0.000 2.065 94 Y HA -0.296 4.254 4.550 0.000 0.000 0.251 94 Y C 2.768 178.195 175.900 -0.789 0.000 1.258 94 Y CA 2.908 60.565 58.100 -0.739 0.000 1.070 94 Y CB -1.783 35.857 38.460 -1.367 0.000 0.880 94 Y HN 0.773 nan 8.280 nan 0.000 0.509 95 G N -0.631 107.851 108.800 -0.529 0.000 2.476 95 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 95 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 95 G C 1.794 176.599 174.900 -0.157 0.000 1.164 95 G CA 1.354 46.230 45.100 -0.373 0.000 0.768 95 G HN 0.212 nan 8.290 nan 0.000 0.560 96 K N 0.032 120.328 120.400 -0.173 0.000 2.057 96 K HA -0.048 4.272 4.320 0.000 0.000 0.206 96 K C 2.649 179.268 176.600 0.031 0.000 1.050 96 K CA 1.073 57.312 56.287 -0.080 0.000 0.935 96 K CB -0.215 32.212 32.500 -0.122 0.000 0.715 96 K HN 0.258 nan 8.250 nan 0.000 0.439 97 Q N -0.945 118.880 119.800 0.043 0.000 2.123 97 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 97 Q C 2.059 178.337 176.000 0.463 0.000 0.966 97 Q CA 0.996 56.935 55.803 0.226 0.000 0.845 97 Q CB -0.392 28.462 28.738 0.193 0.000 0.907 97 Q HN 0.339 nan 8.270 nan 0.000 0.439 98 W N 1.385 122.776 121.300 0.152 0.000 2.358 98 W HA -0.078 4.582 4.660 0.000 0.000 0.303 98 W C 2.050 178.663 176.519 0.157 0.000 1.208 98 W CA 0.732 58.179 57.345 0.170 0.000 1.274 98 W CB -0.264 29.309 29.460 0.188 0.000 1.138 98 W HN 0.124 nan 8.180 nan 0.000 0.515 99 R N -0.980 119.737 120.500 0.361 0.000 2.265 99 R HA 0.317 4.657 4.340 0.000 0.000 0.194 99 R C 0.501 176.892 176.300 0.151 0.000 0.931 99 R CA 0.895 57.121 56.100 0.212 0.000 1.032 99 R CB -0.240 30.132 30.300 0.120 0.000 0.980 99 R HN 0.021 nan 8.270 nan 0.000 0.497 100 A N 0.128 123.065 122.820 0.194 0.000 3.448 100 A HA 0.100 4.420 4.320 0.000 0.000 0.232 100 A C -1.044 176.761 177.584 0.368 0.000 1.018 100 A CA -0.671 51.506 52.037 0.234 0.000 0.996 100 A CB -0.244 18.793 19.000 0.062 0.000 1.283 100 A HN 0.311 nan 8.150 nan 0.000 0.586 101 W N 3.752 125.133 121.300 0.135 0.000 2.607 101 W HA 0.169 4.829 4.660 -0.000 0.000 0.336 101 W C -2.770 173.744 176.519 -0.007 0.000 1.439 101 W CA -0.947 56.439 57.345 0.069 0.000 1.346 101 W CB 0.588 30.075 29.460 0.045 0.000 1.425 101 W HN 0.333 nan 8.180 nan 0.000 0.565 102 P HA 0.027 nan 4.420 nan 0.000 0.282 102 P C 0.215 177.442 177.300 -0.123 0.000 1.262 102 P CA 0.206 63.112 63.100 -0.325 0.000 0.773 102 P CB 0.963 32.458 31.700 -0.342 0.000 0.879 103 T N 1.547 116.052 114.554 -0.082 0.000 2.813 103 T HA 0.233 4.583 4.350 0.000 0.000 0.297 103 T C -1.541 173.136 174.700 -0.039 0.000 1.036 103 T CA -1.329 60.781 62.100 0.017 0.000 1.044 103 T CB -0.394 68.483 68.868 0.015 0.000 0.993 103 T HN 0.168 nan 8.240 nan 0.000 0.535 104 P HA 0.016 nan 4.420 nan 0.000 0.218 104 P C 0.368 177.655 177.300 -0.023 0.000 1.149 104 P CA 0.963 64.052 63.100 -0.019 0.000 0.817 104 P CB -0.250 31.450 31.700 0.001 0.000 0.785 105 D N -1.766 118.625 120.400 -0.016 0.000 2.870 105 D HA 0.287 4.927 4.640 0.000 0.000 0.241 105 D C 1.342 177.630 176.300 -0.020 0.000 1.234 105 D CA 0.135 54.127 54.000 -0.012 0.000 0.844 105 D CB -0.832 39.968 40.800 -0.001 0.000 1.051 105 D HN 0.128 nan 8.370 nan 0.000 0.469 106 G N 0.530 109.306 108.800 -0.041 0.000 2.507 106 G HA2 -0.418 3.542 3.960 0.000 0.000 0.240 106 G HA3 -0.418 3.542 3.960 0.000 0.000 0.240 106 G C 0.745 175.614 174.900 -0.051 0.000 1.119 106 G CA 0.154 45.234 45.100 -0.033 0.000 0.664 106 G HN 0.494 nan 8.290 nan 0.000 0.516 107 R N 0.592 121.068 120.500 -0.040 0.000 2.863 107 R HA 0.530 4.870 4.340 0.000 0.000 0.273 107 R C 0.092 176.311 176.300 -0.136 0.000 1.057 107 R CA 0.225 56.325 56.100 0.001 0.000 1.191 107 R CB 0.183 30.497 30.300 0.023 0.000 1.104 107 R HN 0.544 nan 8.270 nan 0.000 0.519 108 H N -0.036 119.071 119.070 0.061 0.000 2.717 108 H HA 0.323 4.879 4.556 0.000 0.000 0.366 108 H C -0.740 174.645 175.328 0.095 0.000 1.132 108 H CA -0.776 55.325 56.048 0.090 0.000 1.180 108 H CB 1.807 31.606 29.762 0.061 0.000 1.678 108 H HN 0.244 nan 8.280 nan 0.000 0.537 109 I N 2.128 122.843 120.570 0.241 0.000 2.336 109 I HA 0.009 4.179 4.170 0.000 0.000 0.292 109 I C 0.270 176.485 176.117 0.164 0.000 0.991 109 I CA -0.248 61.143 61.300 0.151 0.000 1.227 109 I CB 1.012 39.051 38.000 0.065 0.000 1.366 109 I HN 0.425 nan 8.210 nan 0.000 0.466 110 D N 5.722 126.189 120.400 0.113 0.000 2.456 110 D HA 0.157 4.797 4.640 0.000 0.000 0.219 110 D C 0.764 177.120 176.300 0.094 0.000 1.126 110 D CA -0.067 54.003 54.000 0.117 0.000 0.890 110 D CB 0.913 41.765 40.800 0.087 0.000 1.025 110 D HN 0.514 nan 8.370 nan 0.000 0.511 111 Q N 2.618 122.474 119.800 0.093 0.000 2.167 111 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 111 Q C 1.582 177.588 176.000 0.010 0.000 0.970 111 Q CA 0.725 56.532 55.803 0.006 0.000 0.855 111 Q CB 0.491 29.201 28.738 -0.048 0.000 0.911 111 Q HN 0.593 nan 8.270 nan 0.000 0.438 112 I N 0.385 121.023 120.570 0.112 0.000 2.233 112 I HA -0.183 3.987 4.170 0.000 0.000 0.243 112 I C 2.154 178.362 176.117 0.152 0.000 1.093 112 I CA 1.405 62.789 61.300 0.141 0.000 1.380 112 I CB -1.452 36.753 38.000 0.340 0.000 1.067 112 I HN 0.164 nan 8.210 nan 0.000 0.413 113 T N 0.852 115.555 114.554 0.248 0.000 2.684 113 T HA -0.171 4.179 4.350 0.000 0.000 0.267 113 T C 1.926 176.670 174.700 0.073 0.000 1.036 113 T CA 2.174 64.388 62.100 0.191 0.000 1.148 113 T CB -0.449 68.528 68.868 0.182 0.000 0.863 113 T HN 0.341 nan 8.240 nan 0.000 0.436 114 T N 1.826 116.406 114.554 0.044 0.000 2.652 114 T HA -0.108 4.243 4.350 0.000 0.000 0.267 114 T C 2.162 176.844 174.700 -0.029 0.000 1.039 114 T CA 1.168 63.267 62.100 -0.002 0.000 1.153 114 T CB -0.654 68.198 68.868 -0.027 0.000 0.863 114 T HN 0.141 nan 8.240 nan 0.000 0.428 115 V N 1.635 121.521 119.914 -0.046 0.000 2.343 115 V HA -0.117 4.003 4.120 0.000 0.000 0.247 115 V C 2.562 178.583 176.094 -0.122 0.000 1.051 115 V CA 1.164 63.415 62.300 -0.083 0.000 1.036 115 V CB -0.625 31.147 31.823 -0.086 0.000 0.654 115 V HN 0.376 nan 8.190 nan 0.000 0.451 116 L N 0.212 121.370 121.223 -0.108 0.000 2.013 116 L HA -0.248 4.092 4.340 0.000 0.000 0.212 116 L C 2.201 179.029 176.870 -0.070 0.000 1.073 116 L CA 2.348 57.123 54.840 -0.108 0.000 0.753 116 L CB -1.774 40.243 42.059 -0.070 0.000 0.890 116 L HN 0.486 nan 8.230 nan 0.000 0.432 117 N N -1.160 117.519 118.700 -0.036 0.000 2.166 117 N HA -0.202 4.538 4.740 0.000 0.000 0.186 117 N C 1.768 177.257 175.510 -0.036 0.000 1.019 117 N CA 0.790 53.825 53.050 -0.025 0.000 0.856 117 N CB 0.039 38.523 38.487 -0.006 0.000 0.993 117 N HN 0.458 nan 8.380 nan 0.000 0.426 118 Q N 0.496 120.269 119.800 -0.046 0.000 2.079 118 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 118 Q C 2.026 177.992 176.000 -0.056 0.000 0.974 118 Q CA 0.935 56.710 55.803 -0.046 0.000 0.840 118 Q CB -0.047 28.665 28.738 -0.044 0.000 0.898 118 Q HN 0.431 nan 8.270 nan 0.000 0.430 119 L N 0.383 121.557 121.223 -0.082 0.000 2.141 119 L HA -0.179 4.161 4.340 0.000 0.000 0.209 119 L C 2.096 178.924 176.870 -0.071 0.000 1.094 119 L CA 1.157 55.942 54.840 -0.092 0.000 0.763 119 L CB -0.149 41.819 42.059 -0.151 0.000 0.908 119 L HN 0.133 nan 8.230 nan 0.000 0.437 120 K N -0.298 120.066 120.400 -0.061 0.000 2.211 120 K HA 0.002 4.322 4.320 0.000 0.000 0.201 120 K C 1.427 178.006 176.600 -0.035 0.000 1.052 120 K CA 1.076 57.336 56.287 -0.045 0.000 0.973 120 K CB 0.059 32.536 32.500 -0.037 0.000 0.766 120 K HN 0.296 nan 8.250 nan 0.000 0.466 121 N N 0.047 118.727 118.700 -0.033 0.000 2.368 121 N HA -0.047 4.694 4.740 0.000 0.000 0.178 121 N C -0.413 175.080 175.510 -0.029 0.000 1.076 121 N CA 0.426 53.460 53.050 -0.027 0.000 0.889 121 N CB 0.685 39.159 38.487 -0.021 0.000 1.040 121 N HN -0.036 nan 8.380 nan 0.000 0.463 122 D N -0.437 119.942 120.400 -0.034 0.000 2.846 122 D HA 0.138 4.778 4.640 0.000 0.000 0.279 122 D C -2.063 174.211 176.300 -0.044 0.000 1.222 122 D CA -1.764 52.215 54.000 -0.035 0.000 0.769 122 D CB 0.825 41.608 40.800 -0.029 0.000 1.299 122 D HN -0.056 nan 8.370 nan 0.000 0.537 123 P HA -0.068 nan 4.420 nan 0.000 0.220 123 P C 0.489 177.734 177.300 -0.092 0.000 1.148 123 P CA 0.769 63.827 63.100 -0.070 0.000 0.803 123 P CB 0.526 32.183 31.700 -0.072 0.000 0.782 124 D N -0.367 119.983 120.400 -0.084 0.000 2.363 124 D HA -0.011 4.629 4.640 0.000 0.000 0.220 124 D C 0.823 177.085 176.300 -0.063 0.000 0.994 124 D CA 0.419 54.360 54.000 -0.098 0.000 0.890 124 D CB -0.279 40.477 40.800 -0.073 0.000 0.906 124 D HN 0.112 nan 8.370 nan 0.000 0.530 125 S N 0.368 116.044 115.700 -0.040 0.000 2.558 125 S HA -0.029 4.442 4.470 0.000 0.000 0.293 125 S C 1.171 175.780 174.600 0.015 0.000 1.292 125 S CA -0.056 58.136 58.200 -0.013 0.000 1.063 125 S CB 0.562 63.754 63.200 -0.012 0.000 0.831 125 S HN 0.124 nan 8.310 nan 0.000 0.499 126 R N 2.792 123.310 120.500 0.031 0.000 2.359 126 R HA 0.194 4.534 4.340 0.000 0.000 0.231 126 R C 0.695 177.027 176.300 0.053 0.000 0.913 126 R CA 0.126 56.266 56.100 0.067 0.000 1.075 126 R CB 0.211 30.548 30.300 0.062 0.000 1.087 126 R HN 0.505 nan 8.270 nan 0.000 0.515 127 R N 0.529 121.045 120.500 0.027 0.000 2.652 127 R HA 0.280 4.620 4.340 0.000 0.000 0.372 127 R C -0.264 176.025 176.300 -0.017 0.000 1.104 127 R CA -0.106 55.995 56.100 0.002 0.000 1.072 127 R CB 0.564 30.855 30.300 -0.015 0.000 1.367 127 R HN 0.046 nan 8.270 nan 0.000 0.577 128 I N 2.031 122.612 120.570 0.018 0.000 2.227 128 I HA 0.192 4.362 4.170 0.000 0.000 0.297 128 I C -0.226 175.895 176.117 0.006 0.000 1.173 128 I CA 0.339 61.660 61.300 0.034 0.000 1.356 128 I CB 0.006 38.071 38.000 0.108 0.000 1.485 128 I HN 0.042 nan 8.210 nan 0.000 0.604 129 I N 5.450 125.934 120.570 -0.143 0.000 2.608 129 I HA 0.476 4.646 4.170 0.000 0.000 0.295 129 I C -0.742 175.065 176.117 -0.517 0.000 1.049 129 I CA -1.003 60.069 61.300 -0.379 0.000 1.063 129 I CB 2.841 40.596 38.000 -0.408 0.000 1.248 129 I HN 0.126 nan 8.210 nan 0.000 0.424 130 V N 4.572 123.967 119.914 -0.866 0.000 2.588 130 V HA 0.626 4.746 4.120 0.000 0.000 0.304 130 V C -0.891 174.739 176.094 -0.775 0.000 1.042 130 V CA -0.051 61.757 62.300 -0.821 0.000 0.877 130 V CB 2.013 33.281 31.823 -0.926 0.000 0.996 130 V HN 0.760 nan 8.190 nan 0.000 0.425 131 S N 4.508 120.003 115.700 -0.341 0.000 2.472 131 S HA 0.799 5.269 4.470 0.000 0.000 0.303 131 S C 0.706 175.569 174.600 0.438 0.000 1.099 131 S CA 0.073 58.313 58.200 0.066 0.000 1.077 131 S CB 1.776 65.107 63.200 0.220 0.000 1.031 131 S HN 1.624 nan 8.310 nan 0.000 0.487 132 A N 4.481 127.635 122.820 0.557 0.000 2.348 132 A HA 0.248 4.568 4.320 0.000 0.000 0.224 132 A C 0.535 178.344 177.584 0.376 0.000 1.227 132 A CA -0.471 51.864 52.037 0.497 0.000 0.885 132 A CB -0.011 19.277 19.000 0.479 0.000 0.933 132 A HN 0.876 nan 8.150 nan 0.000 0.506 133 W N 2.211 123.708 121.300 0.327 0.000 1.836 133 W HA 0.190 4.850 4.660 -0.000 0.000 0.449 133 W C -0.308 176.348 176.519 0.227 0.000 0.787 133 W CA -0.443 57.035 57.345 0.222 0.000 1.729 133 W CB -0.430 29.170 29.460 0.234 0.000 1.802 133 W HN 0.392 nan 8.180 nan 0.000 0.257 134 N N 2.566 121.138 118.700 -0.212 0.000 2.555 134 N HA 0.050 4.790 4.740 0.000 0.000 0.244 134 N C 1.095 176.337 175.510 -0.446 0.000 1.114 134 N CA -0.314 52.450 53.050 -0.478 0.000 0.963 134 N CB 0.868 38.784 38.487 -0.952 0.000 1.276 134 N HN 0.034 nan 8.380 nan 0.000 0.510 135 V N 3.169 122.935 119.914 -0.248 0.000 2.324 135 V HA -0.231 3.889 4.120 0.000 0.000 0.250 135 V C 2.368 178.346 176.094 -0.193 0.000 1.060 135 V CA 2.229 64.403 62.300 -0.209 0.000 1.042 135 V CB -0.803 31.038 31.823 0.030 0.000 0.650 135 V HN 0.827 nan 8.190 nan 0.000 0.450 136 G N -1.051 107.646 108.800 -0.173 0.000 2.498 136 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 136 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 136 G C 1.284 176.057 174.900 -0.211 0.000 1.119 136 G CA 0.719 45.720 45.100 -0.165 0.000 0.766 136 G HN 0.618 nan 8.290 nan 0.000 0.552 137 E N -0.661 119.363 120.200 -0.294 0.000 2.601 137 E HA 0.215 4.565 4.350 0.000 0.000 0.219 137 E C 2.042 178.470 176.600 -0.287 0.000 0.964 137 E CA -0.338 55.893 56.400 -0.282 0.000 1.050 137 E CB 0.321 29.823 29.700 -0.331 0.000 1.068 137 E HN 0.335 nan 8.360 nan 0.000 0.496 138 L N 1.115 122.135 121.223 -0.339 0.000 2.129 138 L HA -0.229 4.111 4.340 0.000 0.000 0.212 138 L C 2.277 179.022 176.870 -0.210 0.000 1.087 138 L CA 1.569 56.198 54.840 -0.351 0.000 0.757 138 L CB -0.465 41.330 42.059 -0.441 0.000 0.896 138 L HN 0.141 nan 8.230 nan 0.000 0.434 139 D N 0.532 120.838 120.400 -0.157 0.000 2.104 139 D HA -0.225 4.415 4.640 0.000 0.000 0.194 139 D C 1.955 178.206 176.300 -0.081 0.000 0.994 139 D CA 1.374 55.318 54.000 -0.095 0.000 0.830 139 D CB 0.123 40.875 40.800 -0.080 0.000 0.959 139 D HN -0.063 nan 8.370 nan 0.000 0.452 140 K N -0.784 119.553 120.400 -0.105 0.000 2.555 140 K HA 0.167 4.487 4.320 0.000 0.000 0.193 140 K C 0.062 176.607 176.600 -0.092 0.000 1.032 140 K CA 0.208 56.440 56.287 -0.091 0.000 1.004 140 K CB -0.024 32.410 32.500 -0.109 0.000 0.804 140 K HN 0.332 nan 8.250 nan 0.000 0.496 141 M N -0.792 118.743 119.600 -0.109 0.000 2.318 141 M HA 0.235 4.715 4.480 0.000 0.000 0.347 141 M C 1.158 177.445 176.300 -0.022 0.000 1.175 141 M CA -0.428 54.810 55.300 -0.104 0.000 1.075 141 M CB 1.775 34.267 32.600 -0.181 0.000 1.614 141 M HN -0.008 nan 8.290 nan 0.000 0.456 142 A N 2.997 125.837 122.820 0.033 0.000 1.978 142 A HA 0.002 4.322 4.320 0.000 0.000 0.220 142 A C 0.472 178.178 177.584 0.204 0.000 1.170 142 A CA 1.501 53.634 52.037 0.161 0.000 0.636 142 A CB 0.005 19.167 19.000 0.269 0.000 0.810 142 A HN 0.615 nan 8.150 nan 0.000 0.448 143 L N -2.270 119.004 121.223 0.086 0.000 2.493 143 L HA 0.662 5.002 4.340 0.000 0.000 0.265 143 L C -0.163 176.695 176.870 -0.021 0.000 0.954 143 L CA -0.333 54.538 54.840 0.052 0.000 0.844 143 L CB 1.330 43.369 42.059 -0.033 0.000 1.302 143 L HN 0.223 nan 8.230 nan 0.000 0.405 144 A N 5.380 128.207 122.820 0.011 0.000 2.511 144 A HA 0.560 4.880 4.320 0.000 0.000 0.242 144 A C -2.273 175.357 177.584 0.076 0.000 1.069 144 A CA -0.806 51.216 52.037 -0.025 0.000 0.763 144 A CB -0.808 18.245 19.000 0.089 0.000 1.001 144 A HN 0.625 nan 8.150 nan 0.000 0.498 145 P HA 0.062 nan 4.420 nan 0.000 0.258 145 P C 0.327 177.870 177.300 0.406 0.000 1.187 145 P CA -0.116 63.012 63.100 0.046 0.000 0.767 145 P CB 0.277 31.959 31.700 -0.031 0.000 0.770 146 C N 1.969 121.543 119.300 0.456 0.000 2.500 146 C HA -0.063 4.398 4.460 0.000 0.000 0.279 146 C C 1.243 176.522 174.990 0.481 0.000 1.288 146 C CA 0.554 59.841 59.018 0.449 0.000 1.710 146 C CB -1.780 26.229 27.740 0.448 0.000 2.052 146 C HN 0.677 nan 8.230 nan 0.000 0.488 147 H N -0.703 118.693 119.070 0.542 0.000 2.908 147 H HA 0.621 5.177 4.556 0.000 0.000 0.269 147 H C 0.603 176.324 175.328 0.655 0.000 1.303 147 H CA 0.163 56.491 56.048 0.468 0.000 1.341 147 H CB 0.367 30.375 29.762 0.410 0.000 1.519 147 H HN 0.194 nan 8.280 nan 0.000 0.505 148 A N 3.523 126.691 122.820 0.581 0.000 1.943 148 A HA 0.139 4.459 4.320 0.000 0.000 0.213 148 A C 0.072 178.057 177.584 0.668 0.000 1.181 148 A CA 0.432 52.836 52.037 0.613 0.000 0.653 148 A CB 0.109 19.385 19.000 0.460 0.000 0.833 148 A HN 0.612 nan 8.150 nan 0.000 0.451 149 F N -0.065 120.134 119.950 0.414 0.000 2.604 149 F HA 0.534 5.061 4.527 -0.000 0.000 0.316 149 F C -1.527 174.470 175.800 0.329 0.000 1.136 149 F CA -1.805 56.366 58.000 0.285 0.000 0.989 149 F CB 1.469 40.537 39.000 0.114 0.000 1.258 149 F HN 0.204 nan 8.300 nan 0.000 0.451 150 F N 3.058 122.873 119.950 -0.226 0.000 2.626 150 F HA 0.697 5.224 4.527 0.001 0.000 0.311 150 F C -1.650 173.911 175.800 -0.399 0.000 1.088 150 F CA -0.939 56.930 58.000 -0.219 0.000 0.949 150 F CB 1.790 40.713 39.000 -0.129 0.000 1.322 150 F HN 0.569 nan 8.300 nan 0.000 0.461 151 Q N 2.099 121.820 119.800 -0.131 0.000 2.323 151 Q HA 0.532 4.872 4.340 0.000 0.000 0.271 151 Q C -2.129 173.786 176.000 -0.141 0.000 1.048 151 Q CA -0.664 55.042 55.803 -0.161 0.000 0.792 151 Q CB 1.947 30.673 28.738 -0.021 0.000 1.280 151 Q HN 0.708 nan 8.270 nan 0.000 0.441 152 F N 2.440 122.457 119.950 0.112 0.000 2.377 152 F HA 0.467 4.994 4.527 -0.000 0.000 0.328 152 F C -0.517 175.394 175.800 0.185 0.000 1.094 152 F CA -0.338 57.753 58.000 0.152 0.000 1.093 152 F CB 1.016 40.076 39.000 0.100 0.000 1.214 152 F HN 0.490 nan 8.300 nan 0.000 0.518 153 Y N 1.453 121.901 120.300 0.247 0.000 2.433 153 Y HA 0.664 5.214 4.550 0.000 0.000 0.337 153 Y C -1.848 174.118 175.900 0.110 0.000 1.026 153 Y CA -1.067 57.112 58.100 0.132 0.000 1.037 153 Y CB 1.468 39.980 38.460 0.087 0.000 1.245 153 Y HN 0.334 nan 8.280 nan 0.000 0.443 154 V N 6.467 126.194 119.914 -0.311 0.000 2.495 154 V HA 0.868 4.988 4.120 0.000 0.000 0.298 154 V C 0.046 175.865 176.094 -0.458 0.000 1.031 154 V CA 0.255 62.411 62.300 -0.240 0.000 0.871 154 V CB 0.675 32.416 31.823 -0.136 0.000 0.988 154 V HN 1.028 nan 8.190 nan 0.000 0.432 155 A N 2.932 125.621 122.820 -0.219 0.000 2.611 155 A HA 0.440 4.760 4.320 0.000 0.000 0.208 155 A C 0.170 177.723 177.584 -0.051 0.000 1.958 155 A CA -0.143 51.807 52.037 -0.143 0.000 1.718 155 A CB 0.095 19.121 19.000 0.044 0.000 1.357 155 A HN 0.635 nan 8.150 nan 0.000 0.428 156 D N 1.024 121.425 120.400 0.001 0.000 2.551 156 D HA 0.398 5.038 4.640 0.000 0.000 0.223 156 D C 0.918 177.219 176.300 0.002 0.000 1.144 156 D CA 1.127 55.127 54.000 0.001 0.000 1.025 156 D CB -0.193 40.616 40.800 0.015 0.000 1.085 156 D HN 0.963 nan 8.370 nan 0.000 0.506 157 G N 1.940 110.733 108.800 -0.012 0.000 2.189 157 G HA2 -0.342 3.619 3.960 0.000 0.000 0.267 157 G HA3 -0.342 3.619 3.960 0.000 0.000 0.267 157 G C 0.428 175.330 174.900 0.004 0.000 0.975 157 G CA 0.195 45.291 45.100 -0.007 0.000 0.644 157 G HN 0.418 nan 8.290 nan 0.000 0.537 158 K N -0.292 120.118 120.400 0.017 0.000 2.185 158 K HA 0.610 4.930 4.320 0.000 0.000 0.269 158 K C -0.516 176.123 176.600 0.066 0.000 0.987 158 K CA -0.999 55.313 56.287 0.042 0.000 0.865 158 K CB 2.031 34.570 32.500 0.065 0.000 1.090 158 K HN 0.084 nan 8.250 nan 0.000 0.450 159 L N 2.464 123.732 121.223 0.075 0.000 2.260 159 L HA 0.243 4.583 4.340 0.000 0.000 0.289 159 L C -0.695 176.300 176.870 0.210 0.000 1.057 159 L CA 0.458 55.377 54.840 0.133 0.000 0.811 159 L CB 1.019 43.134 42.059 0.094 0.000 1.184 159 L HN 0.500 nan 8.230 nan 0.000 0.429 160 S N 3.480 119.358 115.700 0.296 0.000 2.681 160 S HA 0.688 5.158 4.470 0.000 0.000 0.299 160 S C -1.119 173.685 174.600 0.339 0.000 1.113 160 S CA -0.596 57.781 58.200 0.295 0.000 1.013 160 S CB 1.591 64.945 63.200 0.258 0.000 1.076 160 S HN 0.802 nan 8.310 nan 0.000 0.534 161 C N 2.009 121.459 119.300 0.250 0.000 2.701 161 C HA 0.631 5.091 4.460 0.000 0.000 0.336 161 C C -1.156 173.863 174.990 0.048 0.000 1.123 161 C CA -0.366 58.729 59.018 0.128 0.000 1.326 161 C CB 0.963 28.795 27.740 0.154 0.000 1.833 161 C HN 0.969 nan 8.230 nan 0.000 0.473 162 Q N 4.640 124.410 119.800 -0.050 0.000 2.333 162 Q HA 0.648 4.988 4.340 0.000 0.000 0.267 162 Q C -1.684 174.276 176.000 -0.067 0.000 1.012 162 Q CA -0.543 55.175 55.803 -0.141 0.000 0.824 162 Q CB 1.650 30.317 28.738 -0.120 0.000 1.290 162 Q HN 0.879 nan 8.270 nan 0.000 0.449 163 L N 4.509 125.625 121.223 -0.177 0.000 2.295 163 L HA 0.428 4.768 4.340 0.000 0.000 0.285 163 L C -1.416 175.349 176.870 -0.175 0.000 1.035 163 L CA -0.854 53.907 54.840 -0.133 0.000 0.806 163 L CB 1.018 42.929 42.059 -0.246 0.000 1.214 163 L HN 0.786 nan 8.230 nan 0.000 0.426 164 Y N 4.303 124.555 120.300 -0.079 0.000 2.385 164 Y HA 0.245 4.795 4.550 0.001 0.000 0.341 164 Y C -0.103 175.742 175.900 -0.092 0.000 0.965 164 Y CA -0.219 57.788 58.100 -0.155 0.000 1.180 164 Y CB 0.988 39.415 38.460 -0.055 0.000 1.139 164 Y HN 0.530 nan 8.280 nan 0.000 0.502 165 Q N 5.529 124.992 119.800 -0.561 0.000 2.372 165 Q HA 0.256 4.596 4.340 0.000 0.000 0.259 165 Q C 0.411 176.235 176.000 -0.293 0.000 0.993 165 Q CA -0.806 54.876 55.803 -0.201 0.000 0.854 165 Q CB 0.848 29.558 28.738 -0.048 0.000 1.231 165 Q HN 0.871 nan 8.270 nan 0.000 0.462 166 R N 1.130 121.648 120.500 0.031 0.000 2.153 166 R HA 0.125 4.465 4.340 0.000 0.000 0.218 166 R C 0.436 176.824 176.300 0.146 0.000 1.072 166 R CA 0.342 56.498 56.100 0.093 0.000 0.990 166 R CB 0.181 30.581 30.300 0.166 0.000 0.889 166 R HN 0.245 nan 8.270 nan 0.000 0.452 167 S N -0.585 115.239 115.700 0.206 0.000 2.672 167 S HA 0.520 4.990 4.470 0.000 0.000 0.291 167 S C -1.576 173.187 174.600 0.271 0.000 1.145 167 S CA -0.795 57.581 58.200 0.294 0.000 1.013 167 S CB 1.264 64.662 63.200 0.329 0.000 1.017 167 S HN 0.356 nan 8.310 nan 0.000 0.487 168 C N 4.901 124.292 119.300 0.150 0.000 2.381 168 C HA 0.531 4.991 4.460 0.000 0.000 0.328 168 C C -0.664 174.035 174.990 -0.484 0.000 1.190 168 C CA -0.702 58.321 59.018 0.008 0.000 1.369 168 C CB 0.624 28.513 27.740 0.249 0.000 2.029 168 C HN 0.939 nan 8.230 nan 0.000 0.448 169 D N 4.484 124.754 120.400 -0.217 0.000 2.402 169 D HA 0.126 4.766 4.640 0.000 0.000 0.235 169 D C 1.254 177.555 176.300 0.001 0.000 1.226 169 D CA 0.173 54.102 54.000 -0.117 0.000 0.918 169 D CB 1.218 42.165 40.800 0.244 0.000 1.043 169 D HN 0.499 nan 8.370 nan 0.000 0.506 170 V N 4.656 124.541 119.914 -0.049 0.000 2.252 170 V HA -0.272 3.848 4.120 0.000 0.000 0.249 170 V C 2.106 178.293 176.094 0.154 0.000 1.056 170 V CA 1.536 63.843 62.300 0.012 0.000 1.022 170 V CB -0.801 30.976 31.823 -0.076 0.000 0.641 170 V HN 0.538 nan 8.190 nan 0.000 0.445 171 F N -0.538 119.481 119.950 0.115 0.000 2.084 171 F HA -0.094 4.433 4.527 0.000 0.000 0.296 171 F C 1.994 177.841 175.800 0.078 0.000 1.111 171 F CA 1.768 59.834 58.000 0.110 0.000 1.224 171 F CB -0.068 38.941 39.000 0.014 0.000 0.991 171 F HN 0.041 nan 8.300 nan 0.000 0.471 172 L N -0.392 120.942 121.223 0.184 0.000 2.185 172 L HA 0.291 4.631 4.340 0.000 0.000 0.198 172 L C 2.516 179.393 176.870 0.012 0.000 1.079 172 L CA 1.891 56.779 54.840 0.081 0.000 0.780 172 L CB -1.388 40.827 42.059 0.261 0.000 0.955 172 L HN 0.170 nan 8.230 nan 0.000 0.462 173 G N -0.939 107.895 108.800 0.057 0.000 2.396 173 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 173 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 173 G C 1.529 176.454 174.900 0.042 0.000 1.166 173 G CA 0.703 45.818 45.100 0.025 0.000 0.793 173 G HN 0.282 nan 8.290 nan 0.000 0.533 174 L N 1.846 123.075 121.223 0.009 0.000 2.012 174 L HA 0.041 4.381 4.340 0.000 0.000 0.210 174 L C 0.074 176.824 176.870 -0.199 0.000 1.073 174 L CA 1.877 56.670 54.840 -0.079 0.000 0.748 174 L CB -1.089 40.909 42.059 -0.101 0.000 0.891 174 L HN 0.088 nan 8.230 nan 0.000 0.431 175 P HA -0.247 nan 4.420 nan 0.000 0.216 175 P C 1.725 178.872 177.300 -0.255 0.000 1.157 175 P CA 1.682 64.522 63.100 -0.433 0.000 0.880 175 P CB -0.235 31.178 31.700 -0.477 0.000 0.791 176 F N 0.231 120.026 119.950 -0.258 0.000 2.134 176 F HA -0.190 4.338 4.527 0.000 0.000 0.299 176 F C 1.877 177.582 175.800 -0.159 0.000 1.097 176 F CA 1.770 59.659 58.000 -0.185 0.000 1.264 176 F CB -0.883 38.044 39.000 -0.121 0.000 1.001 176 F HN -0.111 nan 8.300 nan 0.000 0.479 177 N N 0.127 118.905 118.700 0.131 0.000 2.142 177 N HA -0.156 4.585 4.740 0.000 0.000 0.186 177 N C 1.898 177.408 175.510 -0.000 0.000 1.023 177 N CA 1.607 54.721 53.050 0.107 0.000 0.852 177 N CB -0.178 38.411 38.487 0.169 0.000 0.998 177 N HN 0.246 nan 8.380 nan 0.000 0.424 178 I N 0.889 121.356 120.570 -0.171 0.000 2.179 178 I HA -0.237 3.933 4.170 0.000 0.000 0.242 178 I C 2.424 178.185 176.117 -0.595 0.000 1.088 178 I CA 0.933 62.017 61.300 -0.360 0.000 1.357 178 I CB -0.389 37.317 38.000 -0.490 0.000 1.051 178 I HN 0.170 nan 8.210 nan 0.000 0.409 179 A N -0.251 122.240 122.820 -0.548 0.000 1.933 179 A HA -0.223 4.097 4.320 0.000 0.000 0.218 179 A C 2.489 179.835 177.584 -0.398 0.000 1.175 179 A CA 2.098 53.768 52.037 -0.611 0.000 0.628 179 A CB -0.763 17.959 19.000 -0.465 0.000 0.814 179 A HN 0.398 nan 8.150 nan 0.000 0.444 180 S N -1.756 113.749 115.700 -0.325 0.000 2.368 180 S HA -0.182 4.288 4.470 0.000 0.000 0.225 180 S C 1.884 176.267 174.600 -0.362 0.000 1.030 180 S CA 1.682 59.713 58.200 -0.281 0.000 0.999 180 S CB -0.487 62.603 63.200 -0.183 0.000 0.844 180 S HN 0.621 nan 8.310 nan 0.000 0.459 181 Y N 1.283 121.324 120.300 -0.432 0.000 2.337 181 Y HA 0.237 4.787 4.550 0.000 0.000 0.293 181 Y C 2.633 178.199 175.900 -0.556 0.000 1.123 181 Y CA 0.642 58.425 58.100 -0.529 0.000 1.201 181 Y CB -0.629 37.390 38.460 -0.734 0.000 1.011 181 Y HN 0.361 nan 8.280 nan 0.000 0.545 182 A N 0.024 122.496 122.820 -0.579 0.000 1.902 182 A HA -0.183 4.137 4.320 0.000 0.000 0.217 182 A C 2.244 179.907 177.584 0.131 0.000 1.181 182 A CA 1.427 53.278 52.037 -0.310 0.000 0.623 182 A CB -1.037 17.590 19.000 -0.622 0.000 0.818 182 A HN 0.494 nan 8.150 nan 0.000 0.443 183 L N -1.259 120.025 121.223 0.102 0.000 2.012 183 L HA -0.200 4.140 4.340 0.000 0.000 0.210 183 L C 2.577 179.456 176.870 0.014 0.000 1.073 183 L CA 1.598 56.495 54.840 0.095 0.000 0.748 183 L CB -0.328 41.654 42.059 -0.128 0.000 0.891 183 L HN 0.491 nan 8.230 nan 0.000 0.431 184 L N -0.772 120.413 121.223 -0.065 0.000 2.012 184 L HA -0.204 4.136 4.340 0.000 0.000 0.210 184 L C 2.348 179.277 176.870 0.098 0.000 1.073 184 L CA 1.636 56.464 54.840 -0.020 0.000 0.748 184 L CB -0.401 41.616 42.059 -0.070 0.000 0.891 184 L HN -0.022 nan 8.230 nan 0.000 0.431 185 V N -0.567 119.446 119.914 0.166 0.000 2.332 185 V HA -0.354 3.766 4.120 0.000 0.000 0.248 185 V C 2.555 178.699 176.094 0.082 0.000 1.055 185 V CA 2.047 64.472 62.300 0.208 0.000 1.038 185 V CB -1.019 30.923 31.823 0.199 0.000 0.651 185 V HN 0.568 nan 8.190 nan 0.000 0.450 186 H N -0.825 118.299 119.070 0.091 0.000 2.353 186 H HA -0.107 4.449 4.556 0.000 0.000 0.300 186 H C 2.395 177.747 175.328 0.039 0.000 1.090 186 H CA 2.039 58.136 56.048 0.082 0.000 1.327 186 H CB -0.063 29.763 29.762 0.107 0.000 1.383 186 H HN 0.387 nan 8.280 nan 0.000 0.508 187 M N -0.533 119.116 119.600 0.083 0.000 2.099 187 M HA -0.173 4.307 4.480 0.000 0.000 0.262 187 M C 2.458 178.716 176.300 -0.069 0.000 1.067 187 M CA 1.197 56.434 55.300 -0.106 0.000 1.124 187 M CB -0.099 32.266 32.600 -0.391 0.000 1.353 187 M HN 0.149 nan 8.290 nan 0.000 0.410 188 M N 0.218 119.768 119.600 -0.082 0.000 2.080 188 M HA -0.153 4.327 4.480 0.000 0.000 0.260 188 M C 2.540 178.783 176.300 -0.095 0.000 1.068 188 M CA 2.020 57.235 55.300 -0.142 0.000 1.109 188 M CB -1.425 31.013 32.600 -0.270 0.000 1.342 188 M HN 0.359 nan 8.290 nan 0.000 0.405 189 A N -0.454 122.338 122.820 -0.046 0.000 1.883 189 A HA -0.251 4.069 4.320 0.000 0.000 0.217 189 A C 2.143 179.729 177.584 0.002 0.000 1.186 189 A CA 2.070 54.092 52.037 -0.026 0.000 0.624 189 A CB -0.926 18.061 19.000 -0.022 0.000 0.822 189 A HN 0.635 nan 8.150 nan 0.000 0.444 190 Q N -1.192 118.634 119.800 0.044 0.000 2.050 190 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 190 Q C 2.203 178.235 176.000 0.053 0.000 0.980 190 Q CA 1.645 57.490 55.803 0.070 0.000 0.840 190 Q CB -0.159 28.662 28.738 0.138 0.000 0.898 190 Q HN 0.638 nan 8.270 nan 0.000 0.424 191 Q N -0.658 119.175 119.800 0.056 0.000 2.170 191 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 191 Q C 1.842 177.833 176.000 -0.016 0.000 0.976 191 Q CA 1.058 56.876 55.803 0.025 0.000 0.858 191 Q CB -0.150 28.592 28.738 0.007 0.000 0.907 191 Q HN 0.460 nan 8.270 nan 0.000 0.433 192 C N 0.481 119.761 119.300 -0.035 0.000 2.754 192 C HA 0.100 4.560 4.460 0.000 0.000 0.276 192 C C -0.126 174.846 174.990 -0.030 0.000 1.264 192 C CA -0.641 58.349 59.018 -0.047 0.000 1.700 192 C CB -1.083 26.609 27.740 -0.080 0.000 1.885 192 C HN 0.523 nan 8.230 nan 0.000 0.607 193 D N 0.650 121.041 120.400 -0.015 0.000 2.697 193 D HA -0.153 4.487 4.640 0.000 0.000 0.238 193 D C -0.489 175.805 176.300 -0.010 0.000 1.152 193 D CA 0.640 54.635 54.000 -0.008 0.000 0.666 193 D CB -0.979 39.815 40.800 -0.010 0.000 1.037 193 D HN 0.488 nan 8.370 nan 0.000 0.423 194 L N -0.388 120.829 121.223 -0.010 0.000 2.301 194 L HA 0.546 4.886 4.340 0.000 0.000 0.264 194 L C 0.627 177.497 176.870 0.001 0.000 1.016 194 L CA -1.037 53.798 54.840 -0.008 0.000 0.821 194 L CB 1.817 43.866 42.059 -0.017 0.000 1.346 194 L HN 0.014 nan 8.230 nan 0.000 0.429 195 E N 0.253 120.456 120.200 0.006 0.000 2.283 195 E HA 0.407 4.758 4.350 0.000 0.000 0.271 195 E C -0.984 175.617 176.600 0.002 0.000 1.031 195 E CA -0.805 55.602 56.400 0.010 0.000 0.868 195 E CB 1.868 31.579 29.700 0.019 0.000 1.094 195 E HN 0.378 nan 8.360 nan 0.000 0.401 196 V N 1.649 121.548 119.914 -0.024 0.000 2.583 196 V HA 0.585 4.705 4.120 0.000 0.000 0.287 196 V C 0.548 176.657 176.094 0.024 0.000 1.051 196 V CA 0.205 62.476 62.300 -0.049 0.000 1.010 196 V CB 0.916 32.602 31.823 -0.228 0.000 0.988 196 V HN 0.765 nan 8.190 nan 0.000 0.478 197 G N 3.160 112.002 108.800 0.069 0.000 3.441 197 G HA2 0.343 4.303 3.960 0.000 0.000 0.195 197 G HA3 0.343 4.303 3.960 0.000 0.000 0.195 197 G C -0.499 174.476 174.900 0.125 0.000 1.633 197 G CA -0.342 44.819 45.100 0.103 0.000 0.895 197 G HN 0.715 nan 8.290 nan 0.000 0.654 198 D N -0.118 120.368 120.400 0.143 0.000 2.163 198 D HA 0.394 5.034 4.640 0.000 0.000 0.248 198 D C -1.425 175.014 176.300 0.231 0.000 1.035 198 D CA -0.241 53.851 54.000 0.154 0.000 0.872 198 D CB 2.408 43.252 40.800 0.073 0.000 1.183 198 D HN 0.030 nan 8.370 nan 0.000 0.445 199 F N 2.478 122.518 119.950 0.150 0.000 2.361 199 F HA 0.287 4.814 4.527 0.000 0.000 0.364 199 F C -0.850 175.080 175.800 0.217 0.000 1.120 199 F CA -0.824 57.280 58.000 0.173 0.000 1.102 199 F CB 0.669 39.775 39.000 0.177 0.000 1.183 199 F HN -0.049 nan 8.300 nan 0.000 0.476 200 V N 6.915 126.475 119.914 -0.590 0.000 2.370 200 V HA 0.134 4.255 4.120 0.000 0.000 0.279 200 V C -0.897 174.734 176.094 -0.772 0.000 1.029 200 V CA -0.743 61.241 62.300 -0.527 0.000 0.870 200 V CB 0.971 32.610 31.823 -0.307 0.000 0.984 200 V HN 0.822 nan 8.190 nan 0.000 0.451 201 W N 4.674 125.582 121.300 -0.654 0.000 2.376 201 W HA 0.637 5.298 4.660 0.001 0.000 0.312 201 W C -0.202 176.159 176.519 -0.262 0.000 1.060 201 W CA -0.138 56.949 57.345 -0.430 0.000 1.221 201 W CB 1.565 30.968 29.460 -0.095 0.000 1.281 201 W HN 0.544 nan 8.180 nan 0.000 0.456 202 T N 5.030 119.016 114.554 -0.946 0.000 2.807 202 T HA 0.637 4.987 4.350 0.000 0.000 0.279 202 T C -0.095 173.654 174.700 -1.585 0.000 0.993 202 T CA -0.495 61.031 62.100 -0.958 0.000 0.970 202 T CB 1.396 69.934 68.868 -0.550 0.000 0.950 202 T HN 0.583 nan 8.240 nan 0.000 0.441 203 G N 0.919 108.864 108.800 -1.426 0.000 2.448 203 G HA2 0.623 4.583 3.960 0.000 0.000 0.324 203 G HA3 0.623 4.583 3.960 0.000 0.000 0.324 203 G C 0.453 174.911 174.900 -0.737 0.000 1.203 203 G CA -0.595 43.807 45.100 -1.164 0.000 0.954 203 G HN 0.812 nan 8.290 nan 0.000 0.480 204 G N -0.190 108.263 108.800 -0.578 0.000 3.142 204 G HA2 0.156 4.116 3.960 0.000 0.000 0.178 204 G HA3 0.156 4.116 3.960 0.000 0.000 0.178 204 G C -0.005 174.939 174.900 0.075 0.000 1.941 204 G CA -0.036 44.894 45.100 -0.284 0.000 0.902 204 G HN 0.561 nan 8.290 nan 0.000 0.517 205 D N 1.475 122.077 120.400 0.337 0.000 2.348 205 D HA 0.194 4.834 4.640 0.000 0.000 0.259 205 D C -0.417 176.084 176.300 0.335 0.000 1.296 205 D CA 0.264 54.489 54.000 0.375 0.000 0.931 205 D CB -0.050 40.930 40.800 0.301 0.000 1.067 205 D HN -0.026 nan 8.370 nan 0.000 0.503 206 T N 5.748 120.447 114.554 0.242 0.000 2.753 206 T HA 0.266 4.616 4.350 0.000 0.000 0.297 206 T C -0.045 174.718 174.700 0.105 0.000 0.981 206 T CA -0.657 61.527 62.100 0.140 0.000 0.956 206 T CB 0.620 69.577 68.868 0.148 0.000 0.936 206 T HN 0.421 nan 8.240 nan 0.000 0.463 207 H N 1.766 120.840 119.070 0.007 0.000 2.928 207 H HA 0.693 5.249 4.556 0.000 0.000 0.371 207 H C -1.853 173.410 175.328 -0.109 0.000 1.186 207 H CA -1.363 54.637 56.048 -0.079 0.000 1.134 207 H CB 1.448 31.114 29.762 -0.159 0.000 1.824 207 H HN 0.306 nan 8.280 nan 0.000 0.554 208 L N 2.367 123.590 121.223 0.000 0.000 2.333 208 L HA 0.310 4.650 4.340 0.000 0.000 0.280 208 L C -1.166 175.688 176.870 -0.028 0.000 1.004 208 L CA -0.685 54.169 54.840 0.023 0.000 0.820 208 L CB 0.797 42.874 42.059 0.030 0.000 1.247 208 L HN 0.527 nan 8.230 nan 0.000 0.416 209 Y N 2.616 122.953 120.300 0.062 0.000 2.411 209 Y HA 0.049 4.599 4.550 0.000 0.000 0.333 209 Y C 1.910 177.745 175.900 -0.109 0.000 1.186 209 Y CA 0.572 58.612 58.100 -0.100 0.000 1.381 209 Y CB 0.880 39.114 38.460 -0.376 0.000 1.273 209 Y HN 0.781 nan 8.280 nan 0.000 0.546 210 S N 1.327 117.091 115.700 0.107 0.000 2.380 210 S HA -0.264 4.206 4.470 0.000 0.000 0.229 210 S C 1.348 175.966 174.600 0.030 0.000 1.043 210 S CA 1.736 59.968 58.200 0.054 0.000 1.038 210 S CB -0.393 62.836 63.200 0.049 0.000 0.872 210 S HN 0.826 nan 8.310 nan 0.000 0.456 211 N N 0.939 119.637 118.700 -0.004 0.000 2.413 211 N HA -0.044 4.696 4.740 0.000 0.000 0.207 211 N C 0.221 175.769 175.510 0.062 0.000 1.206 211 N CA 0.351 53.400 53.050 -0.003 0.000 0.832 211 N CB -0.748 37.722 38.487 -0.029 0.000 1.037 211 N HN 0.622 nan 8.380 nan 0.000 0.467 212 H N -0.990 118.060 119.070 -0.033 0.000 2.893 212 H HA 0.286 4.842 4.556 0.000 0.000 0.270 212 H C 1.237 176.443 175.328 -0.203 0.000 1.095 212 H CA -0.542 55.395 56.048 -0.184 0.000 1.186 212 H CB 0.611 30.279 29.762 -0.156 0.000 1.562 212 H HN 0.012 nan 8.280 nan 0.000 0.536 213 M N 0.759 120.359 119.600 -0.000 0.000 2.080 213 M HA -0.173 4.308 4.480 0.000 0.000 0.260 213 M C 1.229 177.519 176.300 -0.017 0.000 1.068 213 M CA 1.414 56.688 55.300 -0.043 0.000 1.109 213 M CB -0.512 32.117 32.600 0.048 0.000 1.342 213 M HN 0.330 nan 8.290 nan 0.000 0.405 214 D N 0.083 120.503 120.400 0.032 0.000 2.097 214 D HA -0.152 4.488 4.640 0.000 0.000 0.195 214 D C 2.121 178.415 176.300 -0.010 0.000 0.989 214 D CA 1.193 55.231 54.000 0.062 0.000 0.827 214 D CB -0.359 40.459 40.800 0.031 0.000 0.966 214 D HN 0.342 nan 8.370 nan 0.000 0.456 215 Q N 0.214 119.923 119.800 -0.151 0.000 2.112 215 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 215 Q C 2.260 178.182 176.000 -0.129 0.000 0.987 215 Q CA 1.665 57.310 55.803 -0.262 0.000 0.858 215 Q CB -0.702 27.540 28.738 -0.825 0.000 0.905 215 Q HN 0.211 nan 8.270 nan 0.000 0.420 216 T N -0.042 114.403 114.554 -0.183 0.000 2.652 216 T HA -0.168 4.182 4.350 0.000 0.000 0.267 216 T C 1.429 176.095 174.700 -0.057 0.000 1.039 216 T CA 1.474 63.547 62.100 -0.045 0.000 1.153 216 T CB -0.349 68.423 68.868 -0.161 0.000 0.863 216 T HN 0.361 nan 8.240 nan 0.000 0.428 217 H N 0.462 119.542 119.070 0.018 0.000 2.387 217 H HA -0.006 4.550 4.556 0.000 0.000 0.299 217 H C 2.256 177.597 175.328 0.021 0.000 1.099 217 H CA 1.084 57.141 56.048 0.015 0.000 1.315 217 H CB -0.600 29.165 29.762 0.005 0.000 1.380 217 H HN 0.187 nan 8.280 nan 0.000 0.513 218 L N 1.085 122.390 121.223 0.137 0.000 2.005 218 L HA -0.152 4.188 4.340 0.000 0.000 0.207 218 L C 2.582 179.501 176.870 0.081 0.000 1.072 218 L CA 1.793 56.691 54.840 0.096 0.000 0.744 218 L CB -0.819 41.289 42.059 0.083 0.000 0.895 218 L HN 0.142 nan 8.230 nan 0.000 0.433 219 Q N -1.078 118.785 119.800 0.106 0.000 2.096 219 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 219 Q C 2.136 178.154 176.000 0.030 0.000 0.982 219 Q CA 1.815 57.665 55.803 0.079 0.000 0.850 219 Q CB -0.231 28.613 28.738 0.177 0.000 0.901 219 Q HN 0.459 nan 8.270 nan 0.000 0.422 220 L N 0.523 121.773 121.223 0.045 0.000 2.353 220 L HA -0.098 4.242 4.340 0.000 0.000 0.220 220 L C 1.896 178.783 176.870 0.029 0.000 1.133 220 L CA 1.740 56.596 54.840 0.027 0.000 0.798 220 L CB -0.269 41.812 42.059 0.037 0.000 0.922 220 L HN 0.305 nan 8.230 nan 0.000 0.445 221 S N -1.956 113.764 115.700 0.033 0.000 2.597 221 S HA 0.215 4.685 4.470 0.000 0.000 0.224 221 S C 0.717 175.316 174.600 -0.002 0.000 0.955 221 S CA -0.572 57.644 58.200 0.025 0.000 0.933 221 S CB -0.067 63.157 63.200 0.039 0.000 0.788 221 S HN 0.227 nan 8.310 nan 0.000 0.488 222 R N 1.564 122.028 120.500 -0.061 0.000 2.532 222 R HA 0.443 4.783 4.340 0.000 0.000 0.295 222 R C -0.662 175.551 176.300 -0.146 0.000 0.968 222 R CA -0.578 55.419 56.100 -0.172 0.000 0.916 222 R CB 0.821 30.831 30.300 -0.484 0.000 1.124 222 R HN 0.305 nan 8.270 nan 0.000 0.463 223 E N 3.147 123.334 120.200 -0.023 0.000 2.259 223 E HA 0.217 4.568 4.350 0.000 0.000 0.281 223 E C -2.225 174.433 176.600 0.096 0.000 1.027 223 E CA -2.110 54.324 56.400 0.055 0.000 0.838 223 E CB 1.014 30.776 29.700 0.105 0.000 1.066 223 E HN 0.207 nan 8.360 nan 0.000 0.401 224 P HA 0.104 nan 4.420 nan 0.000 0.267 224 P C -0.242 177.127 177.300 0.115 0.000 1.209 224 P CA 0.098 63.251 63.100 0.088 0.000 0.763 224 P CB 0.509 32.253 31.700 0.075 0.000 0.816 225 R N 4.279 124.857 120.500 0.131 0.000 2.543 225 R HA 0.422 4.763 4.340 0.000 0.000 0.268 225 R C -1.917 174.434 176.300 0.085 0.000 1.067 225 R CA -1.687 54.471 56.100 0.096 0.000 1.142 225 R CB -0.870 29.473 30.300 0.073 0.000 1.110 225 R HN 0.352 nan 8.270 nan 0.000 0.549 226 P HA -0.131 nan 4.420 nan 0.000 0.263 226 P C -0.780 176.579 177.300 0.098 0.000 1.168 226 P CA 0.374 63.519 63.100 0.075 0.000 0.759 226 P CB 0.365 32.101 31.700 0.060 0.000 0.782 227 L N 5.568 126.851 121.223 0.100 0.000 2.439 227 L HA 0.253 4.593 4.340 0.000 0.000 0.269 227 L C -1.335 175.610 176.870 0.125 0.000 1.179 227 L CA -1.676 53.233 54.840 0.114 0.000 0.828 227 L CB -0.718 41.398 42.059 0.095 0.000 1.106 227 L HN 0.355 nan 8.230 nan 0.000 0.467 228 P HA 0.120 nan 4.420 nan 0.000 0.282 228 P C -0.786 176.559 177.300 0.076 0.000 1.286 228 P CA -0.418 62.750 63.100 0.113 0.000 0.777 228 P CB 0.902 32.657 31.700 0.091 0.000 1.184 229 K N 0.299 120.705 120.400 0.011 0.000 2.345 229 K HA 0.417 4.737 4.320 0.000 0.000 0.255 229 K C -0.655 175.854 176.600 -0.151 0.000 0.934 229 K CA -0.917 55.356 56.287 -0.023 0.000 0.801 229 K CB 1.417 33.914 32.500 -0.005 0.000 1.137 229 K HN 0.402 nan 8.250 nan 0.000 0.424 230 L N 4.888 125.962 121.223 -0.249 0.000 2.257 230 L HA 0.381 4.721 4.340 0.000 0.000 0.290 230 L C -0.707 176.009 176.870 -0.257 0.000 1.044 230 L CA -0.737 53.842 54.840 -0.436 0.000 0.810 230 L CB 0.495 42.038 42.059 -0.861 0.000 1.193 230 L HN 0.528 nan 8.230 nan 0.000 0.425 231 I N 6.146 126.596 120.570 -0.200 0.000 2.315 231 I HA 0.276 4.446 4.170 0.000 0.000 0.291 231 I C 0.351 176.377 176.117 -0.152 0.000 1.006 231 I CA 0.092 61.310 61.300 -0.137 0.000 1.265 231 I CB 1.292 39.222 38.000 -0.116 0.000 1.387 231 I HN 0.373 nan 8.210 nan 0.000 0.475 232 I N 7.470 127.962 120.570 -0.129 0.000 2.313 232 I HA 0.215 4.385 4.170 0.000 0.000 0.286 232 I C 1.230 177.229 176.117 -0.197 0.000 1.091 232 I CA -0.447 60.733 61.300 -0.199 0.000 1.216 232 I CB 0.267 38.224 38.000 -0.070 0.000 1.434 232 I HN 0.613 nan 8.210 nan 0.000 0.487 233 K N 4.704 124.961 120.400 -0.238 0.000 2.160 233 K HA -0.154 4.166 4.320 0.000 0.000 0.206 233 K C 0.590 177.091 176.600 -0.166 0.000 1.047 233 K CA 1.332 57.509 56.287 -0.182 0.000 0.930 233 K CB -0.043 32.345 32.500 -0.186 0.000 0.720 233 K HN 0.622 nan 8.250 nan 0.000 0.450 234 R N -0.011 120.364 120.500 -0.209 0.000 2.774 234 R HA 0.322 4.662 4.340 0.000 0.000 0.272 234 R C -1.346 174.819 176.300 -0.225 0.000 1.000 234 R CA -1.096 54.892 56.100 -0.187 0.000 0.906 234 R CB 1.166 31.354 30.300 -0.186 0.000 1.227 234 R HN -0.259 nan 8.270 nan 0.000 0.468 235 K N 2.451 122.741 120.400 -0.184 0.000 2.299 235 K HA 0.339 4.659 4.320 0.000 0.000 0.268 235 K C -2.211 174.236 176.600 -0.255 0.000 1.075 235 K CA -1.816 54.355 56.287 -0.193 0.000 0.936 235 K CB 0.945 33.388 32.500 -0.094 0.000 1.228 235 K HN 0.426 nan 8.250 nan 0.000 0.454 236 P HA -0.033 nan 4.420 nan 0.000 0.271 236 P C -0.096 177.089 177.300 -0.191 0.000 1.233 236 P CA -0.147 62.724 63.100 -0.381 0.000 0.789 236 P CB 0.618 31.911 31.700 -0.679 0.000 0.951 237 E N -0.074 120.062 120.200 -0.107 0.000 2.511 237 E HA 0.017 4.367 4.350 0.000 0.000 0.196 237 E C -0.266 176.336 176.600 0.002 0.000 1.066 237 E CA 0.137 56.514 56.400 -0.039 0.000 0.871 237 E CB 0.104 29.793 29.700 -0.018 0.000 0.863 237 E HN 0.496 nan 8.360 nan 0.000 0.520 238 S N -1.866 113.838 115.700 0.006 0.000 2.611 238 S HA 0.111 4.581 4.470 0.000 0.000 0.270 238 S C 0.155 174.797 174.600 0.070 0.000 1.131 238 S CA -0.872 57.352 58.200 0.041 0.000 0.826 238 S CB 0.250 63.532 63.200 0.135 0.000 1.095 238 S HN 0.109 nan 8.310 nan 0.000 0.461 239 I N 0.414 120.930 120.570 -0.090 0.000 3.083 239 I HA 0.106 4.276 4.170 0.000 0.000 0.273 239 I C 0.285 176.313 176.117 -0.147 0.000 1.297 239 I CA 0.815 62.064 61.300 -0.086 0.000 1.452 239 I CB -0.230 37.539 38.000 -0.385 0.000 1.078 239 I HN 0.646 nan 8.210 nan 0.000 0.484 240 F N 0.424 120.513 119.950 0.231 0.000 2.765 240 F HA 0.099 4.626 4.527 0.000 0.000 0.302 240 F C 0.614 176.522 175.800 0.179 0.000 1.111 240 F CA -0.184 57.928 58.000 0.185 0.000 1.359 240 F CB -0.277 38.796 39.000 0.122 0.000 1.097 240 F HN 0.238 nan 8.300 nan 0.000 0.577 241 D N -2.450 118.129 120.400 0.299 0.000 2.891 241 D HA 0.109 4.749 4.640 0.000 0.000 0.332 241 D C -0.547 175.823 176.300 0.118 0.000 1.369 241 D CA -0.268 53.844 54.000 0.188 0.000 0.827 241 D CB -0.458 40.398 40.800 0.094 0.000 1.141 241 D HN -0.015 nan 8.370 nan 0.000 0.464 242 Y N 0.758 121.130 120.300 0.120 0.000 2.301 242 Y HA 0.510 5.060 4.550 0.000 0.000 0.328 242 Y C 1.073 177.083 175.900 0.182 0.000 1.242 242 Y CA -0.410 57.763 58.100 0.121 0.000 1.323 242 Y CB 0.781 39.384 38.460 0.238 0.000 1.266 242 Y HN -0.080 nan 8.280 nan 0.000 0.527 243 R N 1.324 121.986 120.500 0.269 0.000 2.837 243 R HA 0.195 4.535 4.340 0.000 0.000 0.271 243 R C 0.522 177.021 176.300 0.332 0.000 0.993 243 R CA -1.037 55.234 56.100 0.285 0.000 0.931 243 R CB 0.764 31.169 30.300 0.175 0.000 1.206 243 R HN 0.705 nan 8.270 nan 0.000 0.474 244 F N 2.198 122.268 119.950 0.199 0.000 2.147 244 F HA -0.233 4.294 4.527 0.000 0.000 0.301 244 F C 1.304 177.189 175.800 0.143 0.000 1.084 244 F CA 2.074 60.154 58.000 0.133 0.000 1.268 244 F CB 0.329 39.324 39.000 -0.008 0.000 1.009 244 F HN 0.661 nan 8.300 nan 0.000 0.486 245 E N 0.096 120.287 120.200 -0.015 0.000 2.265 245 E HA -0.176 4.174 4.350 0.000 0.000 0.196 245 E C 1.570 178.032 176.600 -0.230 0.000 0.996 245 E CA 1.275 57.593 56.400 -0.137 0.000 0.832 245 E CB -0.456 29.232 29.700 -0.020 0.000 0.756 245 E HN 0.457 nan 8.360 nan 0.000 0.491 246 D N -0.694 119.524 120.400 -0.304 0.000 2.363 246 D HA -0.024 4.616 4.640 0.000 0.000 0.220 246 D C -0.400 175.446 176.300 -0.756 0.000 0.994 246 D CA 0.504 54.177 54.000 -0.545 0.000 0.890 246 D CB 0.059 40.439 40.800 -0.700 0.000 0.906 246 D HN 0.126 nan 8.370 nan 0.000 0.530 247 F N 0.468 120.270 119.950 -0.247 0.000 2.458 247 F HA 0.491 5.018 4.527 0.000 0.000 0.336 247 F C 0.449 176.043 175.800 -0.343 0.000 1.114 247 F CA -0.999 56.822 58.000 -0.297 0.000 0.987 247 F CB 1.848 40.647 39.000 -0.335 0.000 1.130 247 F HN -0.412 nan 8.300 nan 0.000 0.458 248 E N 2.895 123.008 120.200 -0.145 0.000 2.331 248 E HA 0.589 4.940 4.350 0.000 0.000 0.275 248 E C -1.221 175.258 176.600 -0.202 0.000 0.895 248 E CA -0.633 55.664 56.400 -0.172 0.000 0.753 248 E CB 1.681 31.294 29.700 -0.145 0.000 1.216 248 E HN 0.513 nan 8.360 nan 0.000 0.434 249 I N 1.469 121.931 120.570 -0.180 0.000 2.503 249 I HA 0.420 4.590 4.170 0.000 0.000 0.277 249 I C 0.073 176.156 176.117 -0.058 0.000 1.078 249 I CA -0.930 60.263 61.300 -0.177 0.000 1.184 249 I CB 0.743 38.593 38.000 -0.251 0.000 1.353 249 I HN 0.369 nan 8.210 nan 0.000 0.490 250 E N 3.730 123.901 120.200 -0.049 0.000 2.404 250 E HA 0.428 4.778 4.350 0.000 0.000 0.261 250 E C 1.028 177.648 176.600 0.034 0.000 1.074 250 E CA -0.064 56.333 56.400 -0.005 0.000 0.917 250 E CB 0.794 30.485 29.700 -0.015 0.000 0.965 250 E HN 0.862 nan 8.360 nan 0.000 0.433 251 G N 1.537 110.367 108.800 0.051 0.000 2.162 251 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 251 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 251 G C -0.389 174.590 174.900 0.131 0.000 0.976 251 G CA 0.396 45.537 45.100 0.068 0.000 0.655 251 G HN 0.619 nan 8.290 nan 0.000 0.533 252 Y N 1.944 122.235 120.300 -0.014 0.000 2.640 252 Y HA 0.503 5.053 4.550 0.000 0.000 0.355 252 Y C 0.116 176.010 175.900 -0.009 0.000 1.088 252 Y CA -1.273 56.821 58.100 -0.010 0.000 1.443 252 Y CB 0.461 38.910 38.460 -0.019 0.000 1.224 252 Y HN 0.140 nan 8.280 nan 0.000 0.516 253 D N 8.614 128.892 120.400 -0.203 0.000 2.483 253 D HA 0.279 4.919 4.640 0.000 0.000 0.281 253 D C -2.831 173.263 176.300 -0.342 0.000 1.174 253 D CA -2.063 51.771 54.000 -0.276 0.000 0.938 253 D CB 0.695 41.421 40.800 -0.124 0.000 1.002 253 D HN 0.256 nan 8.370 nan 0.000 0.501 254 P HA 0.134 nan 4.420 nan 0.000 0.276 254 P C -0.064 177.145 177.300 -0.151 0.000 1.252 254 P CA -0.363 62.547 63.100 -0.317 0.000 0.802 254 P CB 1.191 32.608 31.700 -0.473 0.000 1.035 255 H N 0.555 119.564 119.070 -0.101 0.000 2.671 255 H HA 0.137 4.694 4.556 0.000 0.000 0.372 255 H C -1.612 173.695 175.328 -0.035 0.000 1.227 255 H CA -1.037 54.982 56.048 -0.048 0.000 1.426 255 H CB -0.285 29.470 29.762 -0.011 0.000 1.480 255 H HN 0.346 nan 8.280 nan 0.000 0.611 256 P HA -0.101 nan 4.420 nan 0.000 0.265 256 P C 1.029 178.385 177.300 0.094 0.000 1.187 256 P CA 0.339 63.486 63.100 0.078 0.000 0.766 256 P CB 0.215 31.958 31.700 0.071 0.000 0.820 257 G N 4.027 112.884 108.800 0.096 0.000 2.606 257 G HA2 -0.268 3.692 3.960 0.000 0.000 0.223 257 G HA3 -0.268 3.692 3.960 0.000 0.000 0.223 257 G C 0.652 175.641 174.900 0.148 0.000 1.106 257 G CA 0.311 45.492 45.100 0.134 0.000 0.745 257 G HN 0.710 nan 8.290 nan 0.000 0.597 258 I N -0.426 120.231 120.570 0.146 0.000 8.141 258 I HA -0.179 3.991 4.170 0.000 0.000 0.126 258 I C -0.075 176.170 176.117 0.213 0.000 1.794 258 I CA 0.031 61.443 61.300 0.186 0.000 2.140 258 I CB -0.574 37.598 38.000 0.285 0.000 3.671 258 I HN 0.079 nan 8.210 nan 0.000 0.200 259 K N 5.342 125.827 120.400 0.142 0.000 2.298 259 K HA 0.729 5.049 4.320 0.000 0.000 0.280 259 K C 0.169 176.820 176.600 0.085 0.000 1.032 259 K CA -0.049 56.310 56.287 0.120 0.000 0.958 259 K CB 1.676 34.219 32.500 0.071 0.000 0.978 259 K HN 0.668 nan 8.250 nan 0.000 0.472 260 A N 4.626 127.503 122.820 0.095 0.000 2.455 260 A HA 0.486 4.806 4.320 0.000 0.000 0.300 260 A C -2.550 175.089 177.584 0.092 0.000 1.040 260 A CA -1.416 50.621 52.037 -0.001 0.000 0.697 260 A CB 1.078 19.923 19.000 -0.260 0.000 1.265 260 A HN 0.480 nan 8.150 nan 0.000 0.407 261 P HA 0.140 nan 4.420 nan 0.000 0.263 261 P C -0.111 177.299 177.300 0.183 0.000 1.195 261 P CA 0.258 63.432 63.100 0.123 0.000 0.762 261 P CB 0.986 32.729 31.700 0.071 0.000 0.799 262 V N 3.500 123.479 119.914 0.108 0.000 2.530 262 V HA 0.442 4.562 4.120 0.000 0.000 0.282 262 V C 0.139 176.233 176.094 0.001 0.000 1.048 262 V CA -0.450 61.911 62.300 0.103 0.000 0.997 262 V CB 0.654 32.541 31.823 0.106 0.000 0.987 262 V HN 0.770 nan 8.190 nan 0.000 0.477 263 A N 7.694 130.458 122.820 -0.093 0.000 2.276 263 A HA 0.760 5.080 4.320 0.000 0.000 0.300 263 A C -0.530 177.065 177.584 0.018 0.000 1.235 263 A CA -0.384 51.531 52.037 -0.204 0.000 0.867 263 A CB 0.174 18.744 19.000 -0.716 0.000 1.137 263 A HN 0.786 nan 8.150 nan 0.000 0.527 264 I N 0.000 120.579 120.570 0.015 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.346 61.300 0.077 0.000 1.566 264 I CB 0.000 37.905 38.000 -0.158 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494