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 1tsd_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 0.000 176.393 176.300 0.154 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 K N 1.439 121.906 120.400 0.112 0.000 2.077 2 K HA -0.223 4.097 4.320 0.000 0.000 0.213 2 K C 1.541 178.183 176.600 0.069 0.000 1.051 2 K CA 2.954 59.286 56.287 0.075 0.000 0.929 2 K CB -0.598 31.934 32.500 0.054 0.000 0.715 2 K HN 0.722 nan 8.250 nan 0.000 0.451 3 Q N -0.788 119.064 119.800 0.087 0.000 2.079 3 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 3 Q C 2.048 178.101 176.000 0.088 0.000 0.974 3 Q CA 1.604 57.432 55.803 0.041 0.000 0.840 3 Q CB -0.438 28.248 28.738 -0.088 0.000 0.898 3 Q HN 0.446 nan 8.270 nan 0.000 0.430 4 Y N 0.421 120.740 120.300 0.032 0.000 2.114 4 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 4 Y C 1.610 177.477 175.900 -0.055 0.000 1.143 4 Y CA 1.200 59.285 58.100 -0.026 0.000 1.135 4 Y CB -0.174 38.267 38.460 -0.032 0.000 0.980 4 Y HN 0.066 nan 8.280 nan 0.000 0.499 5 L N 0.871 122.074 121.223 -0.034 0.000 2.042 5 L HA -0.216 4.124 4.340 0.000 0.000 0.210 5 L C 2.325 179.118 176.870 -0.128 0.000 1.076 5 L CA 1.851 56.633 54.840 -0.098 0.000 0.749 5 L CB -1.211 40.851 42.059 0.005 0.000 0.893 5 L HN 0.332 nan 8.230 nan 0.000 0.432 6 E N -0.943 119.212 120.200 -0.075 0.000 2.110 6 E HA -0.252 4.098 4.350 0.000 0.000 0.193 6 E C 2.110 178.636 176.600 -0.123 0.000 0.988 6 E CA 1.136 57.496 56.400 -0.066 0.000 0.804 6 E CB -0.238 29.450 29.700 -0.019 0.000 0.745 6 E HN 0.278 nan 8.360 nan 0.000 0.458 7 L N 0.473 121.577 121.223 -0.198 0.000 2.072 7 L HA -0.082 4.258 4.340 0.000 0.000 0.205 7 L C 2.213 178.890 176.870 -0.323 0.000 1.079 7 L CA 1.520 56.155 54.840 -0.342 0.000 0.752 7 L CB -0.350 41.452 42.059 -0.429 0.000 0.906 7 L HN 0.107 nan 8.230 nan 0.000 0.436 8 M N -0.926 118.454 119.600 -0.367 0.000 2.108 8 M HA -0.283 4.197 4.480 0.000 0.000 0.261 8 M C 2.329 178.517 176.300 -0.188 0.000 1.066 8 M CA 2.160 57.277 55.300 -0.306 0.000 1.107 8 M CB -0.094 32.282 32.600 -0.373 0.000 1.356 8 M HN 0.449 nan 8.290 nan 0.000 0.406 9 Q N 0.512 120.222 119.800 -0.149 0.000 2.119 9 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 9 Q C 1.850 177.805 176.000 -0.075 0.000 0.972 9 Q CA 1.950 57.699 55.803 -0.091 0.000 0.847 9 Q CB -0.220 28.481 28.738 -0.061 0.000 0.903 9 Q HN 0.465 nan 8.270 nan 0.000 0.433 10 K N -0.907 119.439 120.400 -0.090 0.000 2.097 10 K HA -0.098 4.222 4.320 0.000 0.000 0.206 10 K C 1.718 178.277 176.600 -0.068 0.000 1.049 10 K CA 1.319 57.563 56.287 -0.071 0.000 0.933 10 K CB 0.040 32.487 32.500 -0.088 0.000 0.717 10 K HN 0.156 nan 8.250 nan 0.000 0.442 11 V N 1.738 121.592 119.914 -0.099 0.000 2.358 11 V HA -0.241 3.879 4.120 0.000 0.000 0.246 11 V C 2.314 178.384 176.094 -0.040 0.000 1.047 11 V CA 1.480 63.740 62.300 -0.067 0.000 1.035 11 V CB -0.359 31.417 31.823 -0.079 0.000 0.658 11 V HN 0.309 nan 8.190 nan 0.000 0.452 12 L N -0.108 121.084 121.223 -0.052 0.000 1.994 12 L HA -0.191 4.149 4.340 0.000 0.000 0.208 12 L C 2.419 179.285 176.870 -0.007 0.000 1.071 12 L CA 1.779 56.601 54.840 -0.030 0.000 0.745 12 L CB -0.771 41.260 42.059 -0.046 0.000 0.892 12 L HN 0.341 nan 8.230 nan 0.000 0.431 13 D N -0.353 120.042 120.400 -0.009 0.000 2.149 13 D HA -0.141 4.499 4.640 0.000 0.000 0.201 13 D C 1.810 178.114 176.300 0.005 0.000 0.972 13 D CA 1.248 55.249 54.000 0.002 0.000 0.835 13 D CB 0.082 40.882 40.800 -0.000 0.000 0.966 13 D HN 0.444 nan 8.370 nan 0.000 0.476 14 E N -0.098 120.103 120.200 0.002 0.000 2.514 14 E HA 0.206 4.556 4.350 0.000 0.000 0.215 14 E C 0.990 177.599 176.600 0.015 0.000 0.946 14 E CA -0.252 56.155 56.400 0.010 0.000 1.038 14 E CB 1.043 30.752 29.700 0.014 0.000 1.069 14 E HN 0.025 nan 8.360 nan 0.000 0.503 15 G N 1.111 109.917 108.800 0.010 0.000 2.484 15 G HA2 0.055 4.015 3.960 0.000 0.000 0.235 15 G HA3 0.055 4.015 3.960 0.000 0.000 0.235 15 G C -0.129 174.781 174.900 0.017 0.000 1.282 15 G CA 0.109 45.219 45.100 0.017 0.000 0.857 15 G HN -0.095 nan 8.290 nan 0.000 0.571 16 T N 0.955 115.521 114.554 0.020 0.000 2.867 16 T HA 0.334 4.684 4.350 0.000 0.000 0.282 16 T C 0.235 174.936 174.700 0.003 0.000 1.000 16 T CA -0.173 61.934 62.100 0.012 0.000 1.042 16 T CB 1.448 70.324 68.868 0.014 0.000 0.973 16 T HN 0.545 nan 8.240 nan 0.000 0.465 17 Q N 3.130 122.929 119.800 -0.001 0.000 2.293 17 Q HA 0.254 4.594 4.340 0.000 0.000 0.263 17 Q C -0.494 175.496 176.000 -0.017 0.000 1.002 17 Q CA 0.311 56.108 55.803 -0.009 0.000 0.910 17 Q CB 0.322 29.058 28.738 -0.003 0.000 1.185 17 Q HN 0.348 nan 8.270 nan 0.000 0.401 18 K N 3.079 123.459 120.400 -0.032 0.000 2.328 18 K HA 0.344 4.664 4.320 0.000 0.000 0.246 18 K C -0.844 175.731 176.600 -0.041 0.000 0.955 18 K CA -0.919 55.345 56.287 -0.039 0.000 0.817 18 K CB 1.661 34.128 32.500 -0.055 0.000 1.208 18 K HN 0.652 nan 8.250 nan 0.000 0.432 19 N N 2.801 121.484 118.700 -0.028 0.000 2.422 19 N HA 0.032 4.773 4.740 0.000 0.000 0.266 19 N C -1.126 174.373 175.510 -0.018 0.000 1.007 19 N CA -0.146 52.896 53.050 -0.013 0.000 0.941 19 N CB 0.905 39.391 38.487 -0.002 0.000 1.115 19 N HN 0.581 nan 8.380 nan 0.000 0.492 20 D N 2.886 123.282 120.400 -0.008 0.000 2.442 20 D HA 0.152 4.792 4.640 0.000 0.000 0.254 20 D C 1.017 177.346 176.300 0.049 0.000 1.069 20 D CA -0.549 53.450 54.000 -0.001 0.000 1.017 20 D CB 1.334 42.105 40.800 -0.048 0.000 1.172 20 D HN 0.404 nan 8.370 nan 0.000 0.561 21 R N -0.786 119.753 120.500 0.065 0.000 2.159 21 R HA -0.212 4.129 4.340 0.000 0.000 0.252 21 R C 1.825 178.183 176.300 0.096 0.000 1.144 21 R CA 2.739 58.891 56.100 0.086 0.000 0.961 21 R CB -0.777 29.593 30.300 0.117 0.000 0.877 21 R HN 0.761 nan 8.270 nan 0.000 0.444 22 T N -3.359 111.269 114.554 0.123 0.000 3.129 22 T HA 0.136 4.487 4.350 0.000 0.000 0.251 22 T C 1.146 175.897 174.700 0.085 0.000 1.117 22 T CA 0.624 62.790 62.100 0.110 0.000 1.034 22 T CB 0.399 69.348 68.868 0.136 0.000 0.968 22 T HN 0.463 nan 8.240 nan 0.000 0.526 23 G N 0.872 109.719 108.800 0.079 0.000 2.296 23 G HA2 -0.311 3.649 3.960 0.000 0.000 0.282 23 G HA3 -0.311 3.649 3.960 0.000 0.000 0.282 23 G C 0.704 175.641 174.900 0.062 0.000 1.014 23 G CA 0.803 45.937 45.100 0.057 0.000 0.812 23 G HN 0.562 nan 8.290 nan 0.000 0.508 24 T N -0.393 114.221 114.554 0.101 0.000 3.009 24 T HA 0.442 4.792 4.350 0.000 0.000 0.258 24 T C 1.545 176.307 174.700 0.103 0.000 1.063 24 T CA 1.504 63.673 62.100 0.114 0.000 1.139 24 T CB 0.049 69.021 68.868 0.174 0.000 0.890 24 T HN 2.134 nan 8.240 nan 0.000 0.471 25 G N 1.721 110.570 108.800 0.082 0.000 2.785 25 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 25 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 25 G C -0.225 174.655 174.900 -0.033 0.000 1.155 25 G CA -0.523 44.586 45.100 0.014 0.000 0.760 25 G HN 0.748 nan 8.290 nan 0.000 0.624 26 T N -0.866 113.623 114.554 -0.108 0.000 2.883 26 T HA 0.785 5.136 4.350 0.000 0.000 0.296 26 T C -0.274 174.385 174.700 -0.068 0.000 1.117 26 T CA -1.020 60.981 62.100 -0.164 0.000 1.006 26 T CB 2.105 70.759 68.868 -0.356 0.000 1.191 26 T HN 1.030 nan 8.240 nan 0.000 0.508 27 L N 1.989 123.192 121.223 -0.033 0.000 2.296 27 L HA 0.700 5.040 4.340 0.000 0.000 0.286 27 L C 0.000 176.886 176.870 0.026 0.000 1.023 27 L CA -0.633 54.206 54.840 -0.002 0.000 0.812 27 L CB 1.735 43.797 42.059 0.004 0.000 1.223 27 L HN 0.917 nan 8.230 nan 0.000 0.421 28 S N 4.781 120.500 115.700 0.032 0.000 2.536 28 S HA 0.762 5.232 4.470 0.000 0.000 0.287 28 S C -0.768 173.880 174.600 0.080 0.000 1.101 28 S CA -0.691 57.554 58.200 0.076 0.000 0.950 28 S CB 1.505 64.742 63.200 0.062 0.000 1.056 28 S HN 0.503 nan 8.310 nan 0.000 0.481 29 I N 0.849 121.484 120.570 0.108 0.000 2.740 29 I HA 0.786 4.956 4.170 0.000 0.000 0.303 29 I C -1.591 174.658 176.117 0.221 0.000 1.044 29 I CA -1.073 60.302 61.300 0.126 0.000 1.064 29 I CB 1.860 39.902 38.000 0.070 0.000 1.249 29 I HN 0.599 nan 8.210 nan 0.000 0.433 30 F N 3.844 123.821 119.950 0.045 0.000 2.427 30 F HA 0.760 5.288 4.527 0.000 0.000 0.348 30 F C 0.332 176.158 175.800 0.044 0.000 1.125 30 F CA -0.215 57.811 58.000 0.043 0.000 0.989 30 F CB 1.227 40.245 39.000 0.030 0.000 1.165 30 F HN 0.963 nan 8.300 nan 0.000 0.442 31 G N 5.390 113.843 108.800 -0.578 0.000 3.405 31 G HA2 -0.000 3.960 3.960 0.000 0.000 0.676 31 G HA3 -0.000 3.960 3.960 0.000 0.000 0.676 31 G C -1.533 173.290 174.900 -0.127 0.000 1.039 31 G CA -0.307 44.503 45.100 -0.483 0.000 0.855 31 G HN 1.170 nan 8.290 nan 0.000 0.443 32 H N 1.622 120.568 119.070 -0.205 0.000 3.046 32 H HA 0.714 5.270 4.556 0.001 0.000 0.361 32 H C -1.076 174.214 175.328 -0.063 0.000 1.235 32 H CA -0.424 55.586 56.048 -0.063 0.000 1.146 32 H CB 2.497 32.307 29.762 0.080 0.000 1.859 32 H HN 0.771 nan 8.280 nan 0.000 0.548 33 Q N 4.192 123.575 119.800 -0.695 0.000 2.379 33 Q HA 0.520 4.860 4.340 0.000 0.000 0.278 33 Q C -1.544 174.277 176.000 -0.299 0.000 1.068 33 Q CA -0.895 54.715 55.803 -0.320 0.000 0.816 33 Q CB 2.704 31.263 28.738 -0.299 0.000 1.387 33 Q HN 0.690 nan 8.270 nan 0.000 0.413 34 M N 1.261 120.807 119.600 -0.090 0.000 2.484 34 M HA 0.644 5.124 4.480 0.000 0.000 0.289 34 M C -1.854 174.229 176.300 -0.363 0.000 1.206 34 M CA -0.923 54.245 55.300 -0.220 0.000 0.892 34 M CB 2.751 35.272 32.600 -0.133 0.000 1.712 34 M HN 0.620 nan 8.290 nan 0.000 0.462 35 R N 1.925 122.121 120.500 -0.506 0.000 2.599 35 R HA 0.778 5.118 4.340 0.000 0.000 0.295 35 R C -2.246 173.708 176.300 -0.576 0.000 0.963 35 R CA -0.386 55.474 56.100 -0.400 0.000 0.883 35 R CB 1.743 31.907 30.300 -0.227 0.000 1.171 35 R HN 0.771 nan 8.270 nan 0.000 0.450 36 F N 2.660 122.616 119.950 0.010 0.000 2.499 36 F HA 0.302 4.829 4.527 0.000 0.000 0.333 36 F C 0.183 176.027 175.800 0.074 0.000 1.138 36 F CA -0.989 57.050 58.000 0.065 0.000 0.945 36 F CB 1.626 40.708 39.000 0.137 0.000 1.181 36 F HN 0.382 nan 8.300 nan 0.000 0.435 37 N N 3.534 122.362 118.700 0.213 0.000 2.401 37 N HA 0.097 4.838 4.740 0.000 0.000 0.255 37 N C 0.502 176.120 175.510 0.179 0.000 1.110 37 N CA -0.146 52.997 53.050 0.156 0.000 0.949 37 N CB 0.920 39.465 38.487 0.097 0.000 1.110 37 N HN 0.557 nan 8.380 nan 0.000 0.490 38 L N 2.940 124.267 121.223 0.174 0.000 2.551 38 L HA 0.043 4.383 4.340 0.000 0.000 0.228 38 L C 2.016 178.988 176.870 0.170 0.000 1.153 38 L CA 0.868 55.816 54.840 0.180 0.000 0.851 38 L CB -0.632 41.517 42.059 0.149 0.000 0.959 38 L HN 0.560 nan 8.230 nan 0.000 0.451 39 Q N -0.179 119.699 119.800 0.131 0.000 2.167 39 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 39 Q C 0.946 177.016 176.000 0.116 0.000 0.970 39 Q CA 1.059 56.929 55.803 0.112 0.000 0.855 39 Q CB -0.168 28.621 28.738 0.086 0.000 0.911 39 Q HN 0.477 nan 8.270 nan 0.000 0.438 40 D N 0.088 120.560 120.400 0.120 0.000 2.323 40 D HA 0.269 4.910 4.640 0.000 0.000 0.239 40 D C 0.581 176.957 176.300 0.127 0.000 1.129 40 D CA 0.765 54.833 54.000 0.113 0.000 0.865 40 D CB -0.140 40.724 40.800 0.106 0.000 0.913 40 D HN 0.240 nan 8.370 nan 0.000 0.517 41 G N 0.488 109.380 108.800 0.153 0.000 2.661 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.685 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.685 41 G C -0.862 174.160 174.900 0.203 0.000 1.298 41 G CA -1.141 44.059 45.100 0.167 0.000 0.855 41 G HN 0.105 nan 8.290 nan 0.000 0.560 42 F N 2.760 122.703 119.950 -0.012 0.000 2.504 42 F HA 0.495 5.023 4.527 0.000 0.000 0.369 42 F C -1.027 174.695 175.800 -0.130 0.000 1.082 42 F CA -1.509 56.440 58.000 -0.085 0.000 1.216 42 F CB 1.212 40.106 39.000 -0.177 0.000 1.108 42 F HN 0.228 nan 8.300 nan 0.000 0.554 43 P HA 0.088 nan 4.420 nan 0.000 0.237 43 P C -0.872 176.110 177.300 -0.529 0.000 1.788 43 P CA 0.009 62.810 63.100 -0.498 0.000 1.061 43 P CB 0.178 31.384 31.700 -0.822 0.000 1.967 44 L N 4.584 125.637 121.223 -0.283 0.000 2.287 44 L HA 0.267 4.607 4.340 0.000 0.000 0.287 44 L C 0.235 176.958 176.870 -0.246 0.000 1.022 44 L CA -0.983 53.678 54.840 -0.297 0.000 0.814 44 L CB 1.563 43.465 42.059 -0.261 0.000 1.217 44 L HN 0.072 nan 8.230 nan 0.000 0.420 45 V N 2.285 122.016 119.914 -0.304 0.000 2.814 45 V HA 0.190 4.311 4.120 0.000 0.000 0.307 45 V C 1.010 177.125 176.094 0.034 0.000 1.089 45 V CA 0.786 62.956 62.300 -0.216 0.000 1.212 45 V CB 0.392 31.968 31.823 -0.412 0.000 0.912 45 V HN 1.015 nan 8.190 nan 0.000 0.497 46 T N -0.962 113.634 114.554 0.070 0.000 2.985 46 T HA 0.025 4.375 4.350 0.000 0.000 0.254 46 T C 1.272 176.033 174.700 0.101 0.000 1.021 46 T CA 0.579 62.773 62.100 0.158 0.000 0.957 46 T CB -0.303 68.663 68.868 0.163 0.000 1.047 46 T HN 1.118 nan 8.240 nan 0.000 0.511 47 T N -0.196 114.352 114.554 -0.011 0.000 3.194 47 T HA 0.255 4.606 4.350 0.000 0.000 0.251 47 T C 0.259 174.919 174.700 -0.067 0.000 1.132 47 T CA -0.281 61.740 62.100 -0.130 0.000 1.028 47 T CB -0.538 68.223 68.868 -0.178 0.000 0.976 47 T HN 0.695 nan 8.240 nan 0.000 0.535 48 K N 0.311 120.698 120.400 -0.022 0.000 2.580 48 K HA 0.352 4.672 4.320 0.000 0.000 0.258 48 K C -1.070 175.523 176.600 -0.011 0.000 0.936 48 K CA -0.852 55.424 56.287 -0.018 0.000 0.852 48 K CB 1.604 34.043 32.500 -0.100 0.000 1.329 48 K HN 0.055 nan 8.250 nan 0.000 0.430 49 R N 2.913 123.410 120.500 -0.005 0.000 2.502 49 R HA 0.132 4.472 4.340 0.000 0.000 0.292 49 R C -1.111 175.182 176.300 -0.011 0.000 0.998 49 R CA 0.185 56.275 56.100 -0.018 0.000 1.056 49 R CB 0.254 30.520 30.300 -0.056 0.000 0.939 49 R HN 0.646 nan 8.270 nan 0.000 0.411 50 C N 3.948 123.270 119.300 0.035 0.000 2.529 50 C HA 0.425 4.885 4.460 0.000 0.000 0.329 50 C C -0.714 174.130 174.990 -0.243 0.000 1.194 50 C CA -0.650 58.255 59.018 -0.187 0.000 1.779 50 C CB 1.317 28.833 27.740 -0.374 0.000 2.322 50 C HN 0.771 nan 8.230 nan 0.000 0.500 51 H N 3.468 122.466 119.070 -0.120 0.000 2.623 51 H HA 0.160 4.717 4.556 0.000 0.000 0.299 51 H C 0.686 175.972 175.328 -0.070 0.000 1.052 51 H CA -0.074 55.950 56.048 -0.039 0.000 1.231 51 H CB 1.419 31.194 29.762 0.021 0.000 1.389 51 H HN 0.614 nan 8.280 nan 0.000 0.469 52 L N 3.717 124.921 121.223 -0.031 0.000 2.261 52 L HA -0.162 4.178 4.340 0.000 0.000 0.216 52 L C 2.577 179.457 176.870 0.017 0.000 1.114 52 L CA 1.400 56.214 54.840 -0.043 0.000 0.777 52 L CB -0.250 41.744 42.059 -0.108 0.000 0.910 52 L HN 0.438 nan 8.230 nan 0.000 0.440 53 R N -1.394 119.141 120.500 0.058 0.000 2.092 53 R HA -0.120 4.220 4.340 0.000 0.000 0.231 53 R C 2.219 178.474 176.300 -0.076 0.000 1.119 53 R CA 1.431 57.434 56.100 -0.162 0.000 0.970 53 R CB -0.048 30.143 30.300 -0.182 0.000 0.864 53 R HN 0.464 nan 8.270 nan 0.000 0.440 54 S N 0.876 116.625 115.700 0.082 0.000 2.355 54 S HA -0.117 4.353 4.470 0.000 0.000 0.222 54 S C 1.964 176.632 174.600 0.113 0.000 1.031 54 S CA 1.260 59.541 58.200 0.135 0.000 0.993 54 S CB -0.306 63.070 63.200 0.293 0.000 0.859 54 S HN 0.271 nan 8.310 nan 0.000 0.453 55 I N 2.134 122.801 120.570 0.161 0.000 2.091 55 I HA -0.195 3.976 4.170 0.000 0.000 0.239 55 I C 2.545 178.627 176.117 -0.058 0.000 1.061 55 I CA 1.262 62.617 61.300 0.092 0.000 1.317 55 I CB -0.619 37.412 38.000 0.051 0.000 1.031 55 I HN 0.287 nan 8.210 nan 0.000 0.401 56 I N 1.370 121.859 120.570 -0.136 0.000 2.163 56 I HA -0.329 3.841 4.170 0.000 0.000 0.243 56 I C 2.453 178.440 176.117 -0.217 0.000 1.085 56 I CA 2.302 63.470 61.300 -0.220 0.000 1.347 56 I CB -1.002 36.878 38.000 -0.201 0.000 1.044 56 I HN 0.289 nan 8.210 nan 0.000 0.408 57 H N 0.692 119.746 119.070 -0.027 0.000 2.389 57 H HA -0.137 4.419 4.556 0.000 0.000 0.299 57 H C 2.245 177.640 175.328 0.111 0.000 1.081 57 H CA 1.787 57.904 56.048 0.115 0.000 1.345 57 H CB -0.106 29.694 29.762 0.062 0.000 1.393 57 H HN 0.475 nan 8.280 nan 0.000 0.520 58 E N 0.627 120.859 120.200 0.053 0.000 2.038 58 E HA -0.207 4.143 4.350 0.000 0.000 0.195 58 E C 2.073 178.401 176.600 -0.454 0.000 1.000 58 E CA 1.100 57.417 56.400 -0.138 0.000 0.803 58 E CB -0.105 29.502 29.700 -0.154 0.000 0.750 58 E HN 0.285 nan 8.360 nan 0.000 0.448 59 L N 1.124 122.157 121.223 -0.316 0.000 2.013 59 L HA -0.201 4.139 4.340 0.000 0.000 0.212 59 L C 2.257 179.106 176.870 -0.035 0.000 1.073 59 L CA 1.666 56.391 54.840 -0.193 0.000 0.753 59 L CB -0.452 41.546 42.059 -0.103 0.000 0.890 59 L HN 0.239 nan 8.230 nan 0.000 0.432 60 L N -2.328 118.902 121.223 0.013 0.000 2.201 60 L HA -0.198 4.142 4.340 0.000 0.000 0.212 60 L C 2.336 179.210 176.870 0.005 0.000 1.105 60 L CA 1.067 55.959 54.840 0.086 0.000 0.775 60 L CB -0.785 41.374 42.059 0.167 0.000 0.913 60 L HN 0.523 nan 8.230 nan 0.000 0.440 61 W N 1.187 122.310 121.300 -0.294 0.000 2.355 61 W HA -0.209 4.452 4.660 0.001 0.000 0.309 61 W C 2.246 178.664 176.519 -0.168 0.000 1.206 61 W CA 1.214 58.320 57.345 -0.398 0.000 1.284 61 W CB -0.504 28.770 29.460 -0.310 0.000 1.145 61 W HN -0.011 nan 8.180 nan 0.000 0.502 62 F N 0.672 120.473 119.950 -0.249 0.000 2.043 62 F HA -0.241 4.287 4.527 0.001 0.000 0.297 62 F C 2.439 178.119 175.800 -0.201 0.000 1.121 62 F CA 1.637 59.323 58.000 -0.523 0.000 1.199 62 F CB -1.697 36.835 39.000 -0.780 0.000 0.968 62 F HN -0.156 nan 8.300 nan 0.000 0.478 63 L N -0.667 120.727 121.223 0.285 0.000 2.187 63 L HA -0.244 4.096 4.340 0.000 0.000 0.213 63 L C 2.310 179.388 176.870 0.348 0.000 1.100 63 L CA 1.035 56.149 54.840 0.457 0.000 0.765 63 L CB -0.672 41.649 42.059 0.436 0.000 0.904 63 L HN 0.150 nan 8.230 nan 0.000 0.437 64 Q N 0.072 119.950 119.800 0.130 0.000 2.369 64 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 64 Q C 1.399 177.367 176.000 -0.053 0.000 0.963 64 Q CA 0.839 56.655 55.803 0.023 0.000 0.894 64 Q CB -0.153 28.564 28.738 -0.035 0.000 0.965 64 Q HN 0.505 nan 8.270 nan 0.000 0.475 65 G N 1.131 109.880 108.800 -0.085 0.000 2.248 65 G HA2 -0.242 3.719 3.960 0.000 0.000 0.263 65 G HA3 -0.242 3.719 3.960 0.000 0.000 0.263 65 G C -0.671 174.093 174.900 -0.227 0.000 1.082 65 G CA 0.233 45.258 45.100 -0.124 0.000 0.863 65 G HN 0.318 nan 8.290 nan 0.000 0.495 66 D N -0.585 119.575 120.400 -0.400 0.000 2.181 66 D HA 0.716 5.356 4.640 0.000 0.000 0.248 66 D C 1.370 177.219 176.300 -0.752 0.000 1.020 66 D CA 0.344 54.094 54.000 -0.416 0.000 0.891 66 D CB 1.165 41.830 40.800 -0.226 0.000 1.187 66 D HN 0.295 nan 8.370 nan 0.000 0.443 67 T N -0.578 113.816 114.554 -0.266 0.000 3.209 67 T HA 0.246 4.596 4.350 0.000 0.000 0.295 67 T C 0.140 174.973 174.700 0.221 0.000 0.977 67 T CA -0.641 61.385 62.100 -0.123 0.000 0.922 67 T CB -0.219 68.547 68.868 -0.170 0.000 1.152 67 T HN 0.201 nan 8.240 nan 0.000 0.527 68 N N 2.084 121.004 118.700 0.366 0.000 2.424 68 N HA 0.309 5.049 4.740 0.000 0.000 0.271 68 N C 0.786 176.504 175.510 0.345 0.000 0.985 68 N CA -0.522 52.707 53.050 0.298 0.000 0.921 68 N CB 1.543 40.140 38.487 0.183 0.000 1.149 68 N HN 0.369 nan 8.380 nan 0.000 0.492 69 I N 1.650 122.303 120.570 0.138 0.000 3.528 69 I HA 0.100 4.270 4.170 0.000 0.000 0.298 69 I C 1.640 177.720 176.117 -0.062 0.000 1.281 69 I CA 0.342 61.590 61.300 -0.087 0.000 1.269 69 I CB -0.600 37.388 38.000 -0.020 0.000 1.013 69 I HN 0.372 nan 8.210 nan 0.000 0.512 70 A N 1.341 124.175 122.820 0.024 0.000 1.845 70 A HA -0.222 4.099 4.320 0.000 0.000 0.215 70 A C 2.293 179.912 177.584 0.058 0.000 1.195 70 A CA 1.789 53.843 52.037 0.029 0.000 0.616 70 A CB -1.377 17.657 19.000 0.057 0.000 0.832 70 A HN 0.622 nan 8.150 nan 0.000 0.443 71 Y N 0.757 121.045 120.300 -0.019 0.000 2.132 71 Y HA -0.273 4.277 4.550 0.001 0.000 0.280 71 Y C 1.884 177.699 175.900 -0.142 0.000 1.193 71 Y CA 2.220 60.303 58.100 -0.028 0.000 1.157 71 Y CB -0.372 38.133 38.460 0.075 0.000 0.966 71 Y HN 0.227 nan 8.280 nan 0.000 0.511 72 L N -1.127 120.013 121.223 -0.139 0.000 2.201 72 L HA -0.189 4.151 4.340 0.000 0.000 0.212 72 L C 2.290 179.031 176.870 -0.215 0.000 1.105 72 L CA 1.313 55.996 54.840 -0.263 0.000 0.775 72 L CB -0.639 41.191 42.059 -0.382 0.000 0.913 72 L HN 0.259 nan 8.230 nan 0.000 0.440 73 H N 0.746 119.676 119.070 -0.234 0.000 2.299 73 H HA -0.120 4.437 4.556 0.001 0.000 0.302 73 H C 1.810 177.009 175.328 -0.216 0.000 1.078 73 H CA 1.469 57.410 56.048 -0.178 0.000 1.323 73 H CB 0.128 29.823 29.762 -0.111 0.000 1.381 73 H HN 0.255 nan 8.280 nan 0.000 0.498 74 E N -0.305 119.810 120.200 -0.143 0.000 2.533 74 E HA -0.111 4.240 4.350 0.000 0.000 0.203 74 E C 0.272 176.660 176.600 -0.352 0.000 1.101 74 E CA 0.635 56.906 56.400 -0.215 0.000 0.894 74 E CB 0.012 29.601 29.700 -0.185 0.000 0.843 74 E HN 0.532 nan 8.360 nan 0.000 0.552 75 N N -0.402 118.027 118.700 -0.452 0.000 2.143 75 N HA 0.104 4.844 4.740 0.000 0.000 0.229 75 N C -0.789 174.464 175.510 -0.428 0.000 1.294 75 N CA -0.138 52.558 53.050 -0.591 0.000 0.883 75 N CB 0.699 38.515 38.487 -1.119 0.000 1.148 75 N HN 0.041 nan 8.380 nan 0.000 0.511 76 N N -0.911 117.583 118.700 -0.344 0.000 2.782 76 N HA -0.150 4.590 4.740 0.000 0.000 0.251 76 N C -1.245 174.132 175.510 -0.222 0.000 1.101 76 N CA 0.207 53.089 53.050 -0.281 0.000 0.764 76 N CB -0.924 37.425 38.487 -0.231 0.000 1.122 76 N HN -0.060 nan 8.380 nan 0.000 0.561 77 V N 1.247 121.033 119.914 -0.214 0.000 2.406 77 V HA 0.297 4.417 4.120 0.000 0.000 0.272 77 V C 1.409 177.437 176.094 -0.110 0.000 1.043 77 V CA 0.822 63.031 62.300 -0.152 0.000 0.915 77 V CB 1.360 33.102 31.823 -0.134 0.000 0.988 77 V HN 0.420 nan 8.190 nan 0.000 0.466 78 T N 1.750 116.251 114.554 -0.089 0.000 3.043 78 T HA 0.087 4.437 4.350 0.000 0.000 0.272 78 T C 1.561 176.264 174.700 0.004 0.000 0.990 78 T CA 0.021 62.113 62.100 -0.013 0.000 0.897 78 T CB -0.001 68.849 68.868 -0.031 0.000 1.111 78 T HN 0.323 nan 8.240 nan 0.000 0.529 79 I N 1.085 121.597 120.570 -0.097 0.000 2.185 79 I HA -0.045 4.125 4.170 0.000 0.000 0.246 79 I C 1.409 177.539 176.117 0.022 0.000 1.088 79 I CA 1.321 62.533 61.300 -0.147 0.000 1.347 79 I CB -0.367 37.381 38.000 -0.420 0.000 1.041 79 I HN 0.453 nan 8.210 nan 0.000 0.415 80 W N 0.828 122.236 121.300 0.180 0.000 3.180 80 W HA 0.003 4.663 4.660 0.001 0.000 0.254 80 W C 1.970 178.666 176.519 0.295 0.000 1.318 80 W CA 0.071 57.606 57.345 0.317 0.000 1.608 80 W CB -0.232 29.294 29.460 0.110 0.000 1.124 80 W HN 0.155 nan 8.180 nan 0.000 0.694 81 D N 0.455 121.066 120.400 0.353 0.000 2.224 81 D HA -0.174 4.467 4.640 0.000 0.000 0.205 81 D C 1.599 177.960 176.300 0.102 0.000 0.965 81 D CA 1.141 55.259 54.000 0.197 0.000 0.852 81 D CB -0.004 40.881 40.800 0.142 0.000 0.947 81 D HN 0.256 nan 8.370 nan 0.000 0.494 82 E N -0.216 119.984 120.200 0.001 0.000 2.482 82 E HA -0.112 4.238 4.350 0.000 0.000 0.196 82 E C 1.366 177.619 176.600 -0.579 0.000 1.047 82 E CA 0.591 56.756 56.400 -0.390 0.000 0.869 82 E CB -0.060 29.180 29.700 -0.767 0.000 0.836 82 E HN 0.339 nan 8.360 nan 0.000 0.520 83 W N -0.092 121.317 121.300 0.181 0.000 2.915 83 W HA 0.471 5.131 4.660 0.001 0.000 0.276 83 W C 0.528 177.139 176.519 0.152 0.000 1.215 83 W CA 0.152 57.623 57.345 0.209 0.000 1.514 83 W CB -0.247 29.449 29.460 0.394 0.000 1.017 83 W HN 0.000 nan 8.180 nan 0.000 0.598 84 A N 2.110 125.101 122.820 0.285 0.000 2.351 84 A HA 0.250 4.570 4.320 0.000 0.000 0.257 84 A C 0.396 178.032 177.584 0.087 0.000 1.087 84 A CA -0.087 52.053 52.037 0.171 0.000 0.798 84 A CB 0.196 19.274 19.000 0.131 0.000 1.033 84 A HN 0.164 nan 8.150 nan 0.000 0.488 85 D N -0.019 120.419 120.400 0.064 0.000 2.289 85 D HA -0.014 4.626 4.640 0.000 0.000 0.266 85 D C 0.755 177.062 176.300 0.012 0.000 1.243 85 D CA 0.290 54.309 54.000 0.031 0.000 1.019 85 D CB 0.022 40.838 40.800 0.028 0.000 1.126 85 D HN 0.625 nan 8.370 nan 0.000 0.541 86 E N -1.384 118.817 120.200 0.002 0.000 2.358 86 E HA -0.068 4.282 4.350 0.000 0.000 0.195 86 E C 1.245 177.839 176.600 -0.011 0.000 1.010 86 E CA 0.320 56.715 56.400 -0.009 0.000 0.856 86 E CB -0.167 29.527 29.700 -0.011 0.000 0.795 86 E HN 0.423 nan 8.360 nan 0.000 0.504 87 N N -0.816 117.883 118.700 -0.002 0.000 2.457 87 N HA -0.001 4.739 4.740 0.000 0.000 0.180 87 N C 0.841 176.350 175.510 -0.002 0.000 1.050 87 N CA 0.417 53.466 53.050 -0.001 0.000 0.906 87 N CB 0.441 38.932 38.487 0.006 0.000 0.968 87 N HN 0.242 nan 8.380 nan 0.000 0.445 88 G N 0.659 109.460 108.800 0.001 0.000 2.144 88 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 88 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 88 G C -0.622 174.308 174.900 0.051 0.000 0.988 88 G CA -0.426 44.676 45.100 0.004 0.000 0.659 88 G HN 0.237 nan 8.290 nan 0.000 0.522 89 D N -0.203 120.229 120.400 0.053 0.000 2.256 89 D HA 0.528 5.168 4.640 0.000 0.000 0.250 89 D C 1.430 177.774 176.300 0.073 0.000 1.093 89 D CA -0.258 53.779 54.000 0.060 0.000 0.882 89 D CB 1.419 42.238 40.800 0.032 0.000 1.185 89 D HN 0.141 nan 8.370 nan 0.000 0.437 90 L N 1.526 122.786 121.223 0.062 0.000 2.638 90 L HA 0.266 4.606 4.340 0.000 0.000 0.232 90 L C 1.287 178.145 176.870 -0.020 0.000 1.099 90 L CA 0.108 54.975 54.840 0.044 0.000 0.883 90 L CB 0.165 42.226 42.059 0.002 0.000 1.136 90 L HN 0.640 nan 8.230 nan 0.000 0.492 91 G N 0.879 109.653 108.800 -0.043 0.000 2.610 91 G HA2 -0.150 3.810 3.960 0.000 0.000 0.304 91 G HA3 -0.150 3.810 3.960 0.000 0.000 0.304 91 G C -2.707 172.115 174.900 -0.130 0.000 1.309 91 G CA -0.586 44.468 45.100 -0.077 0.000 0.906 91 G HN -0.092 nan 8.290 nan 0.000 0.521 92 P HA 0.379 nan 4.420 nan 0.000 0.230 92 P C 0.903 178.049 177.300 -0.257 0.000 1.791 92 P CA 0.412 63.398 63.100 -0.190 0.000 1.020 92 P CB -0.139 31.457 31.700 -0.174 0.000 1.977 93 V N -0.622 119.112 119.914 -0.301 0.000 3.641 93 V HA 0.088 4.209 4.120 0.000 0.000 0.286 93 V C 1.473 177.312 176.094 -0.424 0.000 1.027 93 V CA -0.284 61.760 62.300 -0.427 0.000 1.032 93 V CB -0.910 30.636 31.823 -0.462 0.000 1.238 93 V HN 0.154 nan 8.190 nan 0.000 0.439 94 Y N 1.605 121.622 120.300 -0.471 0.000 1.924 94 Y HA -0.358 4.193 4.550 0.000 0.000 0.194 94 Y C 2.732 178.123 175.900 -0.848 0.000 1.165 94 Y CA 3.047 60.694 58.100 -0.755 0.000 0.921 94 Y CB -1.909 35.788 38.460 -1.273 0.000 0.739 94 Y HN 0.795 nan 8.280 nan 0.000 0.568 95 G N -0.670 107.721 108.800 -0.682 0.000 2.513 95 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 95 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 95 G C 1.713 176.483 174.900 -0.216 0.000 1.160 95 G CA 1.465 46.267 45.100 -0.496 0.000 0.767 95 G HN 0.311 nan 8.290 nan 0.000 0.571 96 K N -0.048 120.220 120.400 -0.220 0.000 2.026 96 K HA -0.109 4.211 4.320 0.000 0.000 0.208 96 K C 2.662 179.280 176.600 0.031 0.000 1.048 96 K CA 1.381 57.610 56.287 -0.096 0.000 0.929 96 K CB -0.222 32.199 32.500 -0.130 0.000 0.713 96 K HN 0.269 nan 8.250 nan 0.000 0.439 97 Q N -0.715 119.110 119.800 0.041 0.000 2.119 97 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 97 Q C 2.027 178.310 176.000 0.473 0.000 0.972 97 Q CA 1.133 57.079 55.803 0.239 0.000 0.847 97 Q CB -0.412 28.451 28.738 0.208 0.000 0.903 97 Q HN 0.398 nan 8.270 nan 0.000 0.433 98 W N 1.063 122.462 121.300 0.165 0.000 2.388 98 W HA -0.036 4.624 4.660 0.000 0.000 0.294 98 W C 2.066 178.687 176.519 0.170 0.000 1.212 98 W CA 0.550 58.005 57.345 0.184 0.000 1.271 98 W CB -0.196 29.386 29.460 0.204 0.000 1.126 98 W HN 0.108 nan 8.180 nan 0.000 0.535 99 R N -0.935 119.785 120.500 0.368 0.000 2.254 99 R HA 0.324 4.664 4.340 0.000 0.000 0.193 99 R C 0.281 176.688 176.300 0.177 0.000 0.929 99 R CA 0.823 57.060 56.100 0.228 0.000 1.038 99 R CB -0.260 30.118 30.300 0.129 0.000 1.009 99 R HN -0.028 nan 8.270 nan 0.000 0.512 100 A N 0.367 123.316 122.820 0.215 0.000 3.422 100 A HA 0.150 4.470 4.320 0.000 0.000 0.271 100 A C -1.307 176.487 177.584 0.350 0.000 1.104 100 A CA -0.680 51.517 52.037 0.268 0.000 0.899 100 A CB -0.076 19.019 19.000 0.158 0.000 1.309 100 A HN 0.275 nan 8.150 nan 0.000 0.580 101 W N 3.815 125.185 121.300 0.117 0.000 2.368 101 W HA 0.385 5.045 4.660 0.000 0.000 0.316 101 W C -3.024 173.471 176.519 -0.040 0.000 1.375 101 W CA -2.071 55.302 57.345 0.047 0.000 1.261 101 W CB 0.980 30.464 29.460 0.040 0.000 1.298 101 W HN 0.323 nan 8.180 nan 0.000 0.539 102 P HA 0.045 nan 4.420 nan 0.000 0.281 102 P C 0.227 177.481 177.300 -0.077 0.000 1.286 102 P CA 0.187 63.095 63.100 -0.321 0.000 0.772 102 P CB 0.548 32.028 31.700 -0.367 0.000 0.862 103 T N 1.943 116.478 114.554 -0.032 0.000 2.856 103 T HA 0.143 4.493 4.350 0.000 0.000 0.306 103 T C -1.208 173.488 174.700 -0.008 0.000 1.062 103 T CA -1.201 60.935 62.100 0.060 0.000 1.083 103 T CB -0.321 68.570 68.868 0.039 0.000 0.984 103 T HN 0.229 nan 8.240 nan 0.000 0.542 104 P HA -0.056 nan 4.420 nan 0.000 0.220 104 P C 0.520 177.812 177.300 -0.013 0.000 1.148 104 P CA 1.330 64.430 63.100 0.000 0.000 0.803 104 P CB -0.316 31.397 31.700 0.022 0.000 0.782 105 D N -2.043 118.353 120.400 -0.006 0.000 2.706 105 D HA 0.350 4.991 4.640 0.000 0.000 0.236 105 D C 1.237 177.531 176.300 -0.010 0.000 1.231 105 D CA -0.081 53.916 54.000 -0.006 0.000 0.828 105 D CB -0.313 40.490 40.800 0.005 0.000 1.015 105 D HN 0.186 nan 8.370 nan 0.000 0.484 106 G N 0.464 109.245 108.800 -0.031 0.000 2.399 106 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 106 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 106 G C 0.588 175.466 174.900 -0.037 0.000 1.096 106 G CA -0.272 44.814 45.100 -0.022 0.000 0.650 106 G HN 0.427 nan 8.290 nan 0.000 0.512 107 R N 0.585 121.066 120.500 -0.030 0.000 2.801 107 R HA 0.549 4.889 4.340 0.000 0.000 0.273 107 R C -0.465 175.729 176.300 -0.177 0.000 1.080 107 R CA 0.183 56.292 56.100 0.015 0.000 1.197 107 R CB 0.113 30.437 30.300 0.040 0.000 1.109 107 R HN 0.556 nan 8.270 nan 0.000 0.535 108 H N -0.407 118.705 119.070 0.070 0.000 2.600 108 H HA 0.401 4.957 4.556 0.001 0.000 0.357 108 H C -0.568 174.818 175.328 0.097 0.000 1.106 108 H CA -0.603 55.502 56.048 0.096 0.000 1.193 108 H CB 1.574 31.375 29.762 0.066 0.000 1.594 108 H HN 0.267 nan 8.280 nan 0.000 0.526 109 I N 1.809 122.517 120.570 0.230 0.000 2.362 109 I HA 0.118 4.289 4.170 0.000 0.000 0.289 109 I C -0.142 176.070 176.117 0.159 0.000 0.994 109 I CA -0.592 60.792 61.300 0.139 0.000 1.158 109 I CB 1.535 39.559 38.000 0.039 0.000 1.315 109 I HN 0.616 nan 8.210 nan 0.000 0.451 110 D N 5.938 126.409 120.400 0.118 0.000 2.422 110 D HA 0.160 4.800 4.640 0.000 0.000 0.227 110 D C 1.046 177.411 176.300 0.108 0.000 1.190 110 D CA -0.019 54.059 54.000 0.129 0.000 0.905 110 D CB 0.868 41.732 40.800 0.106 0.000 1.034 110 D HN 0.445 nan 8.370 nan 0.000 0.507 111 Q N 2.676 122.545 119.800 0.116 0.000 2.119 111 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 111 Q C 1.583 177.607 176.000 0.040 0.000 0.972 111 Q CA 0.717 56.538 55.803 0.030 0.000 0.847 111 Q CB 0.405 29.116 28.738 -0.045 0.000 0.903 111 Q HN 0.574 nan 8.270 nan 0.000 0.433 112 I N 0.561 121.220 120.570 0.149 0.000 2.252 112 I HA -0.186 3.985 4.170 0.000 0.000 0.245 112 I C 2.136 178.333 176.117 0.133 0.000 1.102 112 I CA 1.406 62.800 61.300 0.157 0.000 1.385 112 I CB -1.419 36.788 38.000 0.345 0.000 1.064 112 I HN 0.183 nan 8.210 nan 0.000 0.414 113 T N 0.904 115.593 114.554 0.225 0.000 2.674 113 T HA -0.155 4.195 4.350 0.000 0.000 0.265 113 T C 1.931 176.673 174.700 0.071 0.000 1.039 113 T CA 2.253 64.460 62.100 0.178 0.000 1.150 113 T CB -0.430 68.555 68.868 0.194 0.000 0.864 113 T HN 0.347 nan 8.240 nan 0.000 0.427 114 T N 1.953 116.534 114.554 0.045 0.000 2.635 114 T HA -0.119 4.231 4.350 0.000 0.000 0.267 114 T C 2.142 176.826 174.700 -0.026 0.000 1.040 114 T CA 1.214 63.314 62.100 -0.000 0.000 1.156 114 T CB -0.739 68.113 68.868 -0.026 0.000 0.863 114 T HN 0.127 nan 8.240 nan 0.000 0.430 115 V N 1.557 121.446 119.914 -0.041 0.000 2.343 115 V HA -0.106 4.015 4.120 0.000 0.000 0.247 115 V C 2.546 178.571 176.094 -0.115 0.000 1.051 115 V CA 1.133 63.386 62.300 -0.078 0.000 1.036 115 V CB -0.641 31.138 31.823 -0.073 0.000 0.654 115 V HN 0.388 nan 8.190 nan 0.000 0.451 116 L N 0.344 121.509 121.223 -0.096 0.000 2.013 116 L HA -0.253 4.088 4.340 0.000 0.000 0.212 116 L C 2.214 179.045 176.870 -0.065 0.000 1.073 116 L CA 2.353 57.135 54.840 -0.098 0.000 0.753 116 L CB -1.496 40.532 42.059 -0.052 0.000 0.890 116 L HN 0.509 nan 8.230 nan 0.000 0.432 117 N N -1.177 117.503 118.700 -0.034 0.000 2.166 117 N HA -0.225 4.515 4.740 0.000 0.000 0.186 117 N C 1.711 177.201 175.510 -0.032 0.000 1.019 117 N CA 1.028 54.065 53.050 -0.022 0.000 0.856 117 N CB 0.041 38.526 38.487 -0.004 0.000 0.993 117 N HN 0.502 nan 8.380 nan 0.000 0.426 118 Q N 0.663 120.437 119.800 -0.042 0.000 2.049 118 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 118 Q C 2.213 178.181 176.000 -0.052 0.000 0.971 118 Q CA 0.841 56.618 55.803 -0.043 0.000 0.833 118 Q CB -0.069 28.644 28.738 -0.041 0.000 0.896 118 Q HN 0.385 nan 8.270 nan 0.000 0.434 119 L N 0.604 121.781 121.223 -0.077 0.000 2.042 119 L HA -0.254 4.086 4.340 0.000 0.000 0.210 119 L C 2.219 179.050 176.870 -0.065 0.000 1.076 119 L CA 1.472 56.259 54.840 -0.089 0.000 0.749 119 L CB -0.232 41.735 42.059 -0.153 0.000 0.893 119 L HN 0.131 nan 8.230 nan 0.000 0.432 120 K N -0.293 120.073 120.400 -0.055 0.000 2.116 120 K HA -0.052 4.269 4.320 0.000 0.000 0.203 120 K C 1.453 178.034 176.600 -0.032 0.000 1.052 120 K CA 1.389 57.653 56.287 -0.039 0.000 0.952 120 K CB 0.010 32.493 32.500 -0.029 0.000 0.729 120 K HN 0.294 nan 8.250 nan 0.000 0.446 121 N N -0.398 118.284 118.700 -0.030 0.000 2.220 121 N HA -0.004 4.737 4.740 0.000 0.000 0.195 121 N C -0.677 174.816 175.510 -0.027 0.000 1.123 121 N CA 0.246 53.281 53.050 -0.024 0.000 0.874 121 N CB 0.932 39.407 38.487 -0.019 0.000 0.995 121 N HN -0.035 nan 8.380 nan 0.000 0.498 122 D N -0.580 119.800 120.400 -0.033 0.000 3.285 122 D HA 0.107 4.747 4.640 0.000 0.000 0.273 122 D C -2.101 174.173 176.300 -0.044 0.000 1.295 122 D CA -1.401 52.578 54.000 -0.035 0.000 0.762 122 D CB 0.821 41.604 40.800 -0.028 0.000 1.379 122 D HN -0.063 nan 8.370 nan 0.000 0.612 123 P HA -0.056 nan 4.420 nan 0.000 0.222 123 P C 0.563 177.806 177.300 -0.095 0.000 1.147 123 P CA 0.710 63.768 63.100 -0.069 0.000 0.790 123 P CB 0.566 32.224 31.700 -0.069 0.000 0.780 124 D N -0.214 120.135 120.400 -0.086 0.000 2.347 124 D HA -0.026 4.614 4.640 0.000 0.000 0.215 124 D C 0.915 177.174 176.300 -0.069 0.000 0.976 124 D CA 0.467 54.407 54.000 -0.099 0.000 0.884 124 D CB -0.281 40.476 40.800 -0.072 0.000 0.915 124 D HN 0.129 nan 8.370 nan 0.000 0.526 125 S N 0.282 115.956 115.700 -0.045 0.000 2.573 125 S HA -0.063 4.407 4.470 0.000 0.000 0.297 125 S C 1.035 175.637 174.600 0.005 0.000 1.280 125 S CA -0.021 58.168 58.200 -0.019 0.000 1.061 125 S CB 0.512 63.703 63.200 -0.016 0.000 0.812 125 S HN 0.091 nan 8.310 nan 0.000 0.500 126 R N 2.396 122.908 120.500 0.022 0.000 2.427 126 R HA 0.239 4.580 4.340 0.000 0.000 0.262 126 R C 0.653 176.980 176.300 0.045 0.000 0.943 126 R CA 0.051 56.185 56.100 0.057 0.000 1.081 126 R CB 0.259 30.594 30.300 0.057 0.000 1.166 126 R HN 0.523 nan 8.270 nan 0.000 0.534 127 R N 0.637 121.150 120.500 0.022 0.000 2.700 127 R HA 0.297 4.637 4.340 0.000 0.000 0.399 127 R C -0.436 175.853 176.300 -0.017 0.000 1.115 127 R CA -0.174 55.926 56.100 -0.001 0.000 1.058 127 R CB 0.486 30.776 30.300 -0.017 0.000 1.389 127 R HN 0.083 nan 8.270 nan 0.000 0.582 128 I N 2.326 122.906 120.570 0.016 0.000 2.241 128 I HA 0.283 4.453 4.170 0.000 0.000 0.294 128 I C -0.165 175.949 176.117 -0.005 0.000 1.145 128 I CA 0.049 61.367 61.300 0.031 0.000 1.261 128 I CB 0.163 38.227 38.000 0.106 0.000 1.475 128 I HN 0.074 nan 8.210 nan 0.000 0.533 129 I N 5.356 125.835 120.570 -0.151 0.000 2.730 129 I HA 0.461 4.631 4.170 0.000 0.000 0.298 129 I C -0.805 174.991 176.117 -0.534 0.000 1.089 129 I CA -1.062 60.004 61.300 -0.391 0.000 1.041 129 I CB 3.040 40.809 38.000 -0.384 0.000 1.235 129 I HN 0.110 nan 8.210 nan 0.000 0.423 130 V N 4.404 123.777 119.914 -0.901 0.000 2.487 130 V HA 0.655 4.775 4.120 0.000 0.000 0.298 130 V C -0.885 174.650 176.094 -0.931 0.000 1.028 130 V CA 0.035 61.726 62.300 -1.015 0.000 0.860 130 V CB 1.858 33.035 31.823 -1.077 0.000 0.991 130 V HN 0.757 nan 8.190 nan 0.000 0.427 131 S N 4.639 120.079 115.700 -0.434 0.000 2.532 131 S HA 0.795 5.265 4.470 0.000 0.000 0.299 131 S C 0.558 175.407 174.600 0.415 0.000 1.105 131 S CA 0.108 58.283 58.200 -0.041 0.000 1.018 131 S CB 1.870 65.098 63.200 0.046 0.000 1.021 131 S HN 1.496 nan 8.310 nan 0.000 0.483 132 A N 4.363 127.516 122.820 0.555 0.000 2.303 132 A HA 0.259 4.579 4.320 0.000 0.000 0.217 132 A C 0.503 178.313 177.584 0.377 0.000 1.205 132 A CA -0.422 51.927 52.037 0.520 0.000 0.875 132 A CB 0.022 19.342 19.000 0.533 0.000 0.910 132 A HN 0.851 nan 8.150 nan 0.000 0.501 133 W N 2.205 123.709 121.300 0.340 0.000 2.081 133 W HA 0.229 4.889 4.660 0.000 0.000 0.433 133 W C -0.395 176.282 176.519 0.264 0.000 0.876 133 W CA -0.393 57.098 57.345 0.245 0.000 1.631 133 W CB -0.401 29.218 29.460 0.264 0.000 1.757 133 W HN 0.401 nan 8.180 nan 0.000 0.298 134 N N 3.068 121.631 118.700 -0.228 0.000 2.645 134 N HA 0.087 4.828 4.740 0.000 0.000 0.233 134 N C 1.032 176.269 175.510 -0.455 0.000 1.058 134 N CA -0.308 52.423 53.050 -0.531 0.000 0.942 134 N CB 0.906 38.752 38.487 -1.068 0.000 1.210 134 N HN 0.036 nan 8.380 nan 0.000 0.512 135 V N 3.086 122.862 119.914 -0.230 0.000 2.317 135 V HA -0.253 3.867 4.120 0.000 0.000 0.251 135 V C 2.401 178.377 176.094 -0.197 0.000 1.065 135 V CA 2.316 64.501 62.300 -0.192 0.000 1.049 135 V CB -0.855 30.998 31.823 0.051 0.000 0.651 135 V HN 0.829 nan 8.190 nan 0.000 0.450 136 G N -0.981 107.710 108.800 -0.182 0.000 2.501 136 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 136 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 136 G C 1.208 175.980 174.900 -0.213 0.000 1.114 136 G CA 0.871 45.870 45.100 -0.169 0.000 0.757 136 G HN 0.638 nan 8.290 nan 0.000 0.559 137 E N -0.781 119.241 120.200 -0.297 0.000 2.676 137 E HA 0.229 4.579 4.350 0.000 0.000 0.222 137 E C 1.829 178.255 176.600 -0.290 0.000 0.968 137 E CA -0.311 55.920 56.400 -0.282 0.000 1.090 137 E CB 0.367 29.870 29.700 -0.328 0.000 1.066 137 E HN 0.301 nan 8.360 nan 0.000 0.496 138 L N 2.149 123.173 121.223 -0.332 0.000 2.127 138 L HA -0.213 4.127 4.340 0.000 0.000 0.211 138 L C 2.303 179.043 176.870 -0.217 0.000 1.089 138 L CA 1.519 56.147 54.840 -0.352 0.000 0.757 138 L CB -0.414 41.393 42.059 -0.420 0.000 0.899 138 L HN 0.235 nan 8.230 nan 0.000 0.434 139 D N 0.222 120.525 120.400 -0.161 0.000 2.219 139 D HA -0.214 4.426 4.640 0.000 0.000 0.205 139 D C 1.594 177.842 176.300 -0.086 0.000 0.970 139 D CA 1.132 55.073 54.000 -0.099 0.000 0.851 139 D CB -0.123 40.631 40.800 -0.076 0.000 0.943 139 D HN 0.319 nan 8.370 nan 0.000 0.488 140 K N -0.673 119.660 120.400 -0.112 0.000 2.426 140 K HA 0.199 4.519 4.320 0.000 0.000 0.193 140 K C 0.817 177.360 176.600 -0.096 0.000 1.028 140 K CA -0.008 56.222 56.287 -0.094 0.000 1.047 140 K CB 0.310 32.746 32.500 -0.107 0.000 0.821 140 K HN 0.174 nan 8.250 nan 0.000 0.513 141 M N 0.331 119.857 119.600 -0.124 0.000 2.249 141 M HA 0.188 4.668 4.480 0.000 0.000 0.351 141 M C 1.186 177.463 176.300 -0.038 0.000 1.180 141 M CA -0.310 54.915 55.300 -0.124 0.000 1.127 141 M CB 1.472 33.946 32.600 -0.209 0.000 1.546 141 M HN 0.054 nan 8.290 nan 0.000 0.461 142 A N 3.291 126.122 122.820 0.019 0.000 2.024 142 A HA 0.012 4.332 4.320 0.000 0.000 0.220 142 A C 0.512 178.215 177.584 0.198 0.000 1.164 142 A CA 1.486 53.623 52.037 0.167 0.000 0.643 142 A CB -0.073 19.103 19.000 0.294 0.000 0.806 142 A HN 0.686 nan 8.150 nan 0.000 0.451 143 L N -3.090 118.170 121.223 0.062 0.000 2.549 143 L HA 0.648 4.988 4.340 0.000 0.000 0.259 143 L C -0.375 176.464 176.870 -0.050 0.000 0.934 143 L CA -0.129 54.731 54.840 0.033 0.000 0.865 143 L CB 1.267 43.289 42.059 -0.062 0.000 1.352 143 L HN 0.214 nan 8.230 nan 0.000 0.410 144 A N 4.869 127.677 122.820 -0.020 0.000 2.462 144 A HA 0.630 4.950 4.320 0.000 0.000 0.243 144 A C -2.354 175.232 177.584 0.003 0.000 1.076 144 A CA -0.987 51.002 52.037 -0.080 0.000 0.773 144 A CB -0.704 18.311 19.000 0.025 0.000 1.010 144 A HN 0.614 nan 8.150 nan 0.000 0.493 145 P HA 0.029 nan 4.420 nan 0.000 0.260 145 P C 0.327 177.825 177.300 0.329 0.000 1.172 145 P CA -0.072 62.980 63.100 -0.081 0.000 0.760 145 P CB 0.329 32.034 31.700 0.008 0.000 0.773 146 C N 1.849 121.376 119.300 0.377 0.000 2.544 146 C HA -0.048 4.412 4.460 0.000 0.000 0.280 146 C C 1.181 176.429 174.990 0.430 0.000 1.295 146 C CA 0.537 59.794 59.018 0.397 0.000 1.702 146 C CB -1.780 26.206 27.740 0.410 0.000 2.090 146 C HN 0.681 nan 8.230 nan 0.000 0.493 147 H N -0.314 119.075 119.070 0.532 0.000 2.908 147 H HA 0.614 5.170 4.556 0.000 0.000 0.269 147 H C 0.569 176.275 175.328 0.631 0.000 1.303 147 H CA 0.210 56.533 56.048 0.458 0.000 1.341 147 H CB 0.281 30.303 29.762 0.434 0.000 1.519 147 H HN 0.250 nan 8.280 nan 0.000 0.505 148 A N 3.416 126.578 122.820 0.571 0.000 1.943 148 A HA 0.173 4.493 4.320 0.000 0.000 0.213 148 A C 0.043 178.039 177.584 0.686 0.000 1.181 148 A CA 0.399 52.812 52.037 0.626 0.000 0.653 148 A CB 0.174 19.473 19.000 0.498 0.000 0.833 148 A HN 0.595 nan 8.150 nan 0.000 0.451 149 F N -0.160 120.026 119.950 0.394 0.000 2.596 149 F HA 0.544 5.071 4.527 0.000 0.000 0.311 149 F C -1.628 174.323 175.800 0.252 0.000 1.116 149 F CA -1.753 56.391 58.000 0.240 0.000 0.957 149 F CB 1.561 40.635 39.000 0.124 0.000 1.250 149 F HN 0.194 nan 8.300 nan 0.000 0.444 150 F N 2.661 122.446 119.950 -0.276 0.000 2.599 150 F HA 0.727 5.255 4.527 0.001 0.000 0.311 150 F C -1.491 174.070 175.800 -0.399 0.000 1.076 150 F CA -0.990 56.856 58.000 -0.257 0.000 0.937 150 F CB 1.734 40.581 39.000 -0.254 0.000 1.282 150 F HN 0.578 nan 8.300 nan 0.000 0.460 151 Q N 1.776 121.456 119.800 -0.199 0.000 2.331 151 Q HA 0.580 4.920 4.340 0.000 0.000 0.272 151 Q C -2.191 173.694 176.000 -0.191 0.000 1.062 151 Q CA -0.637 55.051 55.803 -0.191 0.000 0.806 151 Q CB 2.220 30.941 28.738 -0.029 0.000 1.312 151 Q HN 0.706 nan 8.270 nan 0.000 0.431 152 F N 2.134 122.140 119.950 0.095 0.000 2.440 152 F HA 0.575 5.103 4.527 0.000 0.000 0.328 152 F C -0.658 175.255 175.800 0.187 0.000 1.070 152 F CA -0.465 57.620 58.000 0.143 0.000 1.011 152 F CB 1.317 40.373 39.000 0.094 0.000 1.226 152 F HN 0.509 nan 8.300 nan 0.000 0.491 153 Y N 0.819 121.270 120.300 0.251 0.000 2.482 153 Y HA 0.639 5.189 4.550 0.000 0.000 0.334 153 Y C -1.953 174.013 175.900 0.109 0.000 1.091 153 Y CA -1.107 57.071 58.100 0.130 0.000 1.027 153 Y CB 1.408 39.920 38.460 0.086 0.000 1.306 153 Y HN 0.346 nan 8.280 nan 0.000 0.446 154 V N 4.769 124.509 119.914 -0.290 0.000 2.459 154 V HA 0.951 5.071 4.120 0.000 0.000 0.295 154 V C -0.587 175.254 176.094 -0.422 0.000 1.029 154 V CA -0.222 61.944 62.300 -0.223 0.000 0.874 154 V CB 1.193 32.945 31.823 -0.119 0.000 0.985 154 V HN 0.951 nan 8.190 nan 0.000 0.438 155 A N 2.812 125.531 122.820 -0.169 0.000 2.456 155 A HA 0.665 4.985 4.320 0.000 0.000 0.288 155 A C -0.367 177.218 177.584 0.000 0.000 1.042 155 A CA -0.473 51.504 52.037 -0.099 0.000 0.738 155 A CB 0.918 19.941 19.000 0.040 0.000 1.266 155 A HN 0.854 nan 8.150 nan 0.000 0.407 156 D N 1.803 122.197 120.400 -0.009 0.000 2.699 156 D HA -0.191 4.449 4.640 0.000 0.000 0.239 156 D C 1.163 177.469 176.300 0.010 0.000 1.136 156 D CA 2.590 56.595 54.000 0.007 0.000 0.668 156 D CB -1.202 39.613 40.800 0.025 0.000 1.060 156 D HN 2.197 nan 8.370 nan 0.000 0.429 157 G N -0.309 108.490 108.800 -0.002 0.000 2.166 157 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 157 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 157 G C 0.269 175.179 174.900 0.016 0.000 0.986 157 G CA 1.057 46.159 45.100 0.003 0.000 0.683 157 G HN 0.497 nan 8.290 nan 0.000 0.527 158 K N -0.662 119.757 120.400 0.031 0.000 2.221 158 K HA 0.653 4.973 4.320 0.000 0.000 0.258 158 K C -0.618 176.031 176.600 0.082 0.000 0.944 158 K CA -1.086 55.234 56.287 0.055 0.000 0.823 158 K CB 2.078 34.622 32.500 0.073 0.000 1.113 158 K HN 0.079 nan 8.250 nan 0.000 0.431 159 L N 2.124 123.402 121.223 0.091 0.000 2.255 159 L HA 0.316 4.656 4.340 0.000 0.000 0.289 159 L C -0.822 176.179 176.870 0.219 0.000 1.046 159 L CA 0.387 55.312 54.840 0.142 0.000 0.816 159 L CB 1.122 43.239 42.059 0.097 0.000 1.197 159 L HN 0.492 nan 8.230 nan 0.000 0.427 160 S N 3.479 119.361 115.700 0.304 0.000 2.638 160 S HA 0.699 5.169 4.470 0.000 0.000 0.298 160 S C -1.142 173.655 174.600 0.329 0.000 1.111 160 S CA -0.567 57.805 58.200 0.288 0.000 1.027 160 S CB 1.595 64.932 63.200 0.228 0.000 1.064 160 S HN 0.799 nan 8.310 nan 0.000 0.525 161 C N 1.832 121.272 119.300 0.233 0.000 2.686 161 C HA 0.651 5.111 4.460 0.000 0.000 0.318 161 C C -1.160 173.853 174.990 0.040 0.000 1.160 161 C CA -0.359 58.719 59.018 0.100 0.000 1.396 161 C CB 1.235 29.040 27.740 0.109 0.000 1.924 161 C HN 0.958 nan 8.230 nan 0.000 0.471 162 Q N 4.255 124.022 119.800 -0.055 0.000 2.340 162 Q HA 0.667 5.008 4.340 0.000 0.000 0.268 162 Q C -1.748 174.220 176.000 -0.054 0.000 1.031 162 Q CA -0.554 55.177 55.803 -0.120 0.000 0.804 162 Q CB 1.761 30.428 28.738 -0.118 0.000 1.286 162 Q HN 0.862 nan 8.270 nan 0.000 0.448 163 L N 4.545 125.691 121.223 -0.127 0.000 2.346 163 L HA 0.483 4.823 4.340 0.000 0.000 0.276 163 L C -1.713 175.056 176.870 -0.167 0.000 1.006 163 L CA -0.836 53.943 54.840 -0.102 0.000 0.817 163 L CB 1.419 43.346 42.059 -0.219 0.000 1.272 163 L HN 0.828 nan 8.230 nan 0.000 0.421 164 Y N 4.230 124.473 120.300 -0.095 0.000 2.342 164 Y HA 0.293 4.844 4.550 0.001 0.000 0.338 164 Y C -0.261 175.571 175.900 -0.114 0.000 0.965 164 Y CA -0.211 57.788 58.100 -0.168 0.000 1.159 164 Y CB 1.067 39.477 38.460 -0.084 0.000 1.157 164 Y HN 0.576 nan 8.280 nan 0.000 0.486 165 Q N 6.691 126.054 119.800 -0.728 0.000 2.368 165 Q HA 0.257 4.598 4.340 0.000 0.000 0.263 165 Q C 0.669 176.414 176.000 -0.425 0.000 1.009 165 Q CA -0.716 54.900 55.803 -0.312 0.000 0.818 165 Q CB 0.933 29.597 28.738 -0.123 0.000 1.239 165 Q HN 0.985 nan 8.270 nan 0.000 0.464 166 R N 1.311 121.776 120.500 -0.058 0.000 2.115 166 R HA 0.098 4.439 4.340 0.000 0.000 0.230 166 R C 0.354 176.719 176.300 0.108 0.000 1.111 166 R CA 0.704 56.829 56.100 0.041 0.000 0.976 166 R CB 0.274 30.655 30.300 0.136 0.000 0.870 166 R HN 0.258 nan 8.270 nan 0.000 0.445 167 S N -0.731 115.079 115.700 0.184 0.000 2.575 167 S HA 0.509 4.979 4.470 0.000 0.000 0.278 167 S C -1.784 172.994 174.600 0.295 0.000 1.139 167 S CA -0.745 57.627 58.200 0.288 0.000 0.954 167 S CB 1.782 65.179 63.200 0.328 0.000 1.054 167 S HN 0.389 nan 8.310 nan 0.000 0.483 168 C N 4.446 123.864 119.300 0.197 0.000 2.642 168 C HA 0.604 5.065 4.460 0.000 0.000 0.344 168 C C -1.242 173.510 174.990 -0.397 0.000 1.110 168 C CA -0.653 58.410 59.018 0.074 0.000 1.298 168 C CB 1.033 28.970 27.740 0.328 0.000 1.827 168 C HN 0.942 nan 8.230 nan 0.000 0.467 169 D N 4.359 124.719 120.400 -0.068 0.000 2.393 169 D HA 0.217 4.858 4.640 0.000 0.000 0.232 169 D C 1.142 177.509 176.300 0.112 0.000 1.192 169 D CA 0.050 54.109 54.000 0.098 0.000 0.882 169 D CB 1.279 42.343 40.800 0.440 0.000 1.038 169 D HN 0.469 nan 8.370 nan 0.000 0.499 170 V N 4.518 124.452 119.914 0.033 0.000 2.255 170 V HA -0.230 3.891 4.120 0.000 0.000 0.247 170 V C 2.079 178.284 176.094 0.186 0.000 1.051 170 V CA 1.493 63.820 62.300 0.045 0.000 1.018 170 V CB -0.809 30.965 31.823 -0.083 0.000 0.641 170 V HN 0.560 nan 8.190 nan 0.000 0.445 171 F N -0.358 119.660 119.950 0.114 0.000 2.113 171 F HA -0.139 4.388 4.527 0.000 0.000 0.297 171 F C 2.005 177.845 175.800 0.067 0.000 1.103 171 F CA 1.855 59.902 58.000 0.078 0.000 1.248 171 F CB -0.072 38.897 39.000 -0.052 0.000 0.999 171 F HN 0.035 nan 8.300 nan 0.000 0.475 172 L N -0.446 120.904 121.223 0.211 0.000 2.130 172 L HA 0.240 4.581 4.340 0.000 0.000 0.200 172 L C 2.540 179.530 176.870 0.201 0.000 1.075 172 L CA 1.743 56.679 54.840 0.161 0.000 0.768 172 L CB -1.245 40.953 42.059 0.232 0.000 0.933 172 L HN 0.177 nan 8.230 nan 0.000 0.451 173 G N -0.900 108.027 108.800 0.212 0.000 2.395 173 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 173 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 173 G C 1.532 176.548 174.900 0.194 0.000 1.177 173 G CA 0.695 45.923 45.100 0.212 0.000 0.794 173 G HN 0.252 nan 8.290 nan 0.000 0.532 174 L N 1.955 123.252 121.223 0.123 0.000 2.010 174 L HA -0.076 4.265 4.340 0.000 0.000 0.219 174 L C 0.180 176.985 176.870 -0.109 0.000 1.077 174 L CA 2.365 57.217 54.840 0.019 0.000 0.773 174 L CB -1.174 40.880 42.059 -0.009 0.000 0.892 174 L HN 0.137 nan 8.230 nan 0.000 0.436 175 P HA -0.184 nan 4.420 nan 0.000 0.216 175 P C 1.586 178.687 177.300 -0.332 0.000 1.153 175 P CA 1.674 64.499 63.100 -0.457 0.000 0.858 175 P CB -0.146 31.189 31.700 -0.608 0.000 0.789 176 F N -0.320 119.520 119.950 -0.184 0.000 2.084 176 F HA -0.159 4.368 4.527 0.000 0.000 0.296 176 F C 2.143 177.868 175.800 -0.125 0.000 1.111 176 F CA 1.600 59.517 58.000 -0.138 0.000 1.224 176 F CB -1.472 37.478 39.000 -0.083 0.000 0.991 176 F HN -0.091 nan 8.300 nan 0.000 0.471 177 N N 0.678 119.469 118.700 0.151 0.000 2.036 177 N HA -0.221 4.519 4.740 0.000 0.000 0.195 177 N C 1.862 177.419 175.510 0.077 0.000 1.037 177 N CA 1.726 54.864 53.050 0.147 0.000 0.855 177 N CB -0.382 38.262 38.487 0.261 0.000 1.033 177 N HN 0.156 nan 8.380 nan 0.000 0.423 178 I N 1.082 121.613 120.570 -0.066 0.000 2.127 178 I HA -0.311 3.859 4.170 0.000 0.000 0.241 178 I C 2.520 178.343 176.117 -0.490 0.000 1.075 178 I CA 1.216 62.371 61.300 -0.242 0.000 1.334 178 I CB -0.459 37.305 38.000 -0.393 0.000 1.040 178 I HN 0.202 nan 8.210 nan 0.000 0.405 179 A N -0.392 122.156 122.820 -0.453 0.000 1.902 179 A HA -0.247 4.073 4.320 0.000 0.000 0.217 179 A C 2.486 179.863 177.584 -0.345 0.000 1.181 179 A CA 2.240 53.976 52.037 -0.501 0.000 0.623 179 A CB -0.920 17.908 19.000 -0.286 0.000 0.818 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 S N -1.708 113.850 115.700 -0.236 0.000 2.365 180 S HA -0.209 4.261 4.470 0.000 0.000 0.225 180 S C 1.904 176.248 174.600 -0.427 0.000 1.039 180 S CA 1.918 59.962 58.200 -0.260 0.000 1.033 180 S CB -0.502 62.569 63.200 -0.216 0.000 0.887 180 S HN 0.629 nan 8.310 nan 0.000 0.447 181 Y N 1.384 121.416 120.300 -0.447 0.000 2.184 181 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 181 Y C 2.690 178.204 175.900 -0.643 0.000 1.129 181 Y CA 0.862 58.595 58.100 -0.611 0.000 1.144 181 Y CB -0.891 37.093 38.460 -0.793 0.000 0.995 181 Y HN 0.334 nan 8.280 nan 0.000 0.513 182 A N 0.191 122.584 122.820 -0.712 0.000 1.892 182 A HA -0.237 4.083 4.320 0.000 0.000 0.218 182 A C 2.294 179.844 177.584 -0.055 0.000 1.188 182 A CA 1.850 53.580 52.037 -0.513 0.000 0.631 182 A CB -1.180 17.252 19.000 -0.947 0.000 0.822 182 A HN 0.533 nan 8.150 nan 0.000 0.447 183 L N -1.276 119.930 121.223 -0.029 0.000 2.083 183 L HA -0.162 4.179 4.340 0.000 0.000 0.209 183 L C 2.534 179.402 176.870 -0.003 0.000 1.083 183 L CA 1.661 56.557 54.840 0.094 0.000 0.752 183 L CB -0.235 41.798 42.059 -0.044 0.000 0.899 183 L HN 0.520 nan 8.230 nan 0.000 0.433 184 L N -0.938 120.237 121.223 -0.079 0.000 2.056 184 L HA -0.148 4.192 4.340 0.000 0.000 0.207 184 L C 2.311 179.235 176.870 0.091 0.000 1.078 184 L CA 1.449 56.270 54.840 -0.032 0.000 0.749 184 L CB -0.346 41.659 42.059 -0.089 0.000 0.901 184 L HN -0.038 nan 8.230 nan 0.000 0.433 185 V N -0.150 119.858 119.914 0.156 0.000 2.231 185 V HA -0.399 3.721 4.120 0.000 0.000 0.248 185 V C 2.567 178.719 176.094 0.096 0.000 1.054 185 V CA 2.278 64.698 62.300 0.201 0.000 1.015 185 V CB -1.113 30.828 31.823 0.196 0.000 0.638 185 V HN 0.567 nan 8.190 nan 0.000 0.444 186 H N -0.863 118.270 119.070 0.105 0.000 2.353 186 H HA -0.190 4.367 4.556 0.001 0.000 0.298 186 H C 2.386 177.771 175.328 0.096 0.000 1.103 186 H CA 2.323 58.443 56.048 0.121 0.000 1.293 186 H CB -0.163 29.701 29.762 0.169 0.000 1.372 186 H HN 0.384 nan 8.280 nan 0.000 0.501 187 M N -0.620 119.064 119.600 0.140 0.000 2.200 187 M HA -0.145 4.336 4.480 0.000 0.000 0.265 187 M C 2.453 178.743 176.300 -0.018 0.000 1.066 187 M CA 1.081 56.366 55.300 -0.025 0.000 1.127 187 M CB 0.015 32.377 32.600 -0.396 0.000 1.379 187 M HN 0.149 nan 8.290 nan 0.000 0.420 188 M N -0.101 119.471 119.600 -0.045 0.000 2.099 188 M HA -0.081 4.400 4.480 0.000 0.000 0.262 188 M C 2.540 178.801 176.300 -0.065 0.000 1.067 188 M CA 1.689 56.920 55.300 -0.115 0.000 1.124 188 M CB -1.213 31.246 32.600 -0.235 0.000 1.353 188 M HN 0.334 nan 8.290 nan 0.000 0.410 189 A N -0.168 122.641 122.820 -0.018 0.000 1.892 189 A HA -0.260 4.060 4.320 0.000 0.000 0.218 189 A C 2.136 179.737 177.584 0.028 0.000 1.188 189 A CA 2.111 54.147 52.037 -0.002 0.000 0.631 189 A CB -0.977 18.015 19.000 -0.013 0.000 0.822 189 A HN 0.619 nan 8.150 nan 0.000 0.447 190 Q N -1.327 118.520 119.800 0.079 0.000 2.084 190 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 190 Q C 1.995 178.041 176.000 0.076 0.000 0.978 190 Q CA 1.480 57.343 55.803 0.101 0.000 0.844 190 Q CB -0.127 28.718 28.738 0.178 0.000 0.898 190 Q HN 0.632 nan 8.270 nan 0.000 0.426 191 Q N -1.008 118.839 119.800 0.077 0.000 2.369 191 Q HA -0.064 4.277 4.340 0.000 0.000 0.206 191 Q C 1.373 177.374 176.000 0.002 0.000 0.963 191 Q CA 0.658 56.489 55.803 0.046 0.000 0.894 191 Q CB 0.140 28.898 28.738 0.032 0.000 0.965 191 Q HN 0.398 nan 8.270 nan 0.000 0.475 192 C N 0.639 119.932 119.300 -0.012 0.000 3.243 192 C HA 0.127 4.587 4.460 0.000 0.000 0.286 192 C C -0.141 174.840 174.990 -0.015 0.000 1.373 192 C CA -0.745 58.256 59.018 -0.029 0.000 1.749 192 C CB -0.239 27.462 27.740 -0.064 0.000 2.313 192 C HN 0.419 nan 8.230 nan 0.000 0.644 193 D N 1.720 122.121 120.400 0.000 0.000 2.803 193 D HA -0.150 4.491 4.640 0.000 0.000 0.233 193 D C -0.390 175.911 176.300 0.001 0.000 1.182 193 D CA 1.030 55.033 54.000 0.005 0.000 0.726 193 D CB -0.706 40.095 40.800 0.001 0.000 0.987 193 D HN 0.486 nan 8.370 nan 0.000 0.412 194 L N -0.278 120.947 121.223 0.003 0.000 2.303 194 L HA 0.452 4.793 4.340 0.000 0.000 0.256 194 L C 0.693 177.570 176.870 0.011 0.000 1.034 194 L CA -1.001 53.841 54.840 0.003 0.000 0.832 194 L CB 1.984 44.039 42.059 -0.006 0.000 1.403 194 L HN -0.203 nan 8.230 nan 0.000 0.419 195 E N 0.585 120.794 120.200 0.015 0.000 2.232 195 E HA 0.376 4.726 4.350 0.000 0.000 0.265 195 E C -0.984 175.619 176.600 0.005 0.000 1.001 195 E CA -0.543 55.866 56.400 0.016 0.000 0.870 195 E CB 2.343 32.059 29.700 0.026 0.000 1.175 195 E HN 0.342 nan 8.360 nan 0.000 0.407 196 V N -0.432 119.466 119.914 -0.025 0.000 2.686 196 V HA 0.696 4.816 4.120 0.000 0.000 0.295 196 V C 0.535 176.645 176.094 0.027 0.000 1.055 196 V CA 0.174 62.441 62.300 -0.056 0.000 1.050 196 V CB 0.939 32.626 31.823 -0.227 0.000 0.984 196 V HN 0.674 nan 8.190 nan 0.000 0.482 197 G N 2.974 111.816 108.800 0.070 0.000 3.410 197 G HA2 0.420 4.380 3.960 0.000 0.000 0.189 197 G HA3 0.420 4.380 3.960 0.000 0.000 0.189 197 G C -0.773 174.201 174.900 0.125 0.000 1.404 197 G CA -0.436 44.727 45.100 0.105 0.000 0.898 197 G HN 0.705 nan 8.290 nan 0.000 0.650 198 D N -0.229 120.253 120.400 0.137 0.000 2.193 198 D HA 0.434 5.074 4.640 0.000 0.000 0.249 198 D C -1.377 175.054 176.300 0.218 0.000 1.034 198 D CA -0.214 53.873 54.000 0.145 0.000 0.902 198 D CB 2.211 43.047 40.800 0.060 0.000 1.182 198 D HN 0.057 nan 8.370 nan 0.000 0.436 199 F N 2.417 122.452 119.950 0.141 0.000 2.332 199 F HA 0.340 4.867 4.527 0.000 0.000 0.368 199 F C -1.034 174.903 175.800 0.228 0.000 1.110 199 F CA -0.737 57.365 58.000 0.170 0.000 1.087 199 F CB 0.642 39.730 39.000 0.147 0.000 1.235 199 F HN -0.037 nan 8.300 nan 0.000 0.470 200 V N 6.540 126.079 119.914 -0.624 0.000 2.394 200 V HA 0.179 4.299 4.120 0.000 0.000 0.282 200 V C -0.982 174.673 176.094 -0.732 0.000 1.031 200 V CA -0.752 61.237 62.300 -0.517 0.000 0.881 200 V CB 1.112 32.760 31.823 -0.293 0.000 0.982 200 V HN 0.826 nan 8.190 nan 0.000 0.451 201 W N 4.249 125.176 121.300 -0.621 0.000 2.417 201 W HA 0.655 5.315 4.660 0.001 0.000 0.315 201 W C -0.246 176.130 176.519 -0.239 0.000 1.045 201 W CA -0.112 56.996 57.345 -0.394 0.000 1.221 201 W CB 1.733 31.136 29.460 -0.096 0.000 1.309 201 W HN 0.537 nan 8.180 nan 0.000 0.453 202 T N 4.791 118.792 114.554 -0.921 0.000 2.824 202 T HA 0.643 4.994 4.350 0.000 0.000 0.282 202 T C -0.077 173.721 174.700 -1.505 0.000 0.993 202 T CA -0.474 61.102 62.100 -0.873 0.000 0.967 202 T CB 1.367 69.948 68.868 -0.478 0.000 0.960 202 T HN 0.572 nan 8.240 nan 0.000 0.441 203 G N 0.879 108.920 108.800 -1.265 0.000 2.511 203 G HA2 0.652 4.612 3.960 0.000 0.000 0.318 203 G HA3 0.652 4.612 3.960 0.000 0.000 0.318 203 G C 0.470 174.961 174.900 -0.682 0.000 1.210 203 G CA -0.492 43.965 45.100 -1.072 0.000 0.969 203 G HN 0.804 nan 8.290 nan 0.000 0.484 204 G N -0.750 107.745 108.800 -0.509 0.000 2.964 204 G HA2 0.193 4.154 3.960 0.000 0.000 0.191 204 G HA3 0.193 4.154 3.960 0.000 0.000 0.191 204 G C -0.192 174.774 174.900 0.111 0.000 1.978 204 G CA 0.059 45.038 45.100 -0.201 0.000 0.861 204 G HN 0.547 nan 8.290 nan 0.000 0.584 205 D N 1.391 121.967 120.400 0.294 0.000 2.344 205 D HA 0.287 4.927 4.640 0.000 0.000 0.253 205 D C -0.470 176.013 176.300 0.305 0.000 1.255 205 D CA 0.194 54.407 54.000 0.355 0.000 0.894 205 D CB 0.231 41.214 40.800 0.305 0.000 1.067 205 D HN -0.032 nan 8.370 nan 0.000 0.492 206 T N 5.715 120.403 114.554 0.223 0.000 2.753 206 T HA 0.274 4.624 4.350 0.000 0.000 0.297 206 T C -0.049 174.682 174.700 0.052 0.000 0.981 206 T CA -0.664 61.497 62.100 0.103 0.000 0.956 206 T CB 0.547 69.505 68.868 0.149 0.000 0.936 206 T HN 0.412 nan 8.240 nan 0.000 0.463 207 H N 1.780 120.881 119.070 0.052 0.000 2.928 207 H HA 0.666 5.222 4.556 0.000 0.000 0.371 207 H C -1.742 173.584 175.328 -0.003 0.000 1.186 207 H CA -1.386 54.646 56.048 -0.027 0.000 1.134 207 H CB 1.355 31.035 29.762 -0.136 0.000 1.824 207 H HN 0.278 nan 8.280 nan 0.000 0.554 208 L N 2.402 123.677 121.223 0.086 0.000 2.305 208 L HA 0.296 4.636 4.340 0.000 0.000 0.284 208 L C -0.956 175.977 176.870 0.106 0.000 1.013 208 L CA -0.702 54.222 54.840 0.139 0.000 0.819 208 L CB 0.404 42.505 42.059 0.070 0.000 1.227 208 L HN 0.548 nan 8.230 nan 0.000 0.417 209 Y N 1.716 122.095 120.300 0.132 0.000 2.480 209 Y HA -0.005 4.545 4.550 0.000 0.000 0.338 209 Y C 1.880 177.692 175.900 -0.146 0.000 1.220 209 Y CA 0.989 59.028 58.100 -0.101 0.000 1.430 209 Y CB 0.912 39.175 38.460 -0.328 0.000 1.311 209 Y HN 0.789 nan 8.280 nan 0.000 0.575 210 S N 0.194 115.930 115.700 0.060 0.000 2.469 210 S HA -0.187 4.284 4.470 0.000 0.000 0.238 210 S C 0.787 175.386 174.600 -0.002 0.000 0.998 210 S CA 1.153 59.367 58.200 0.022 0.000 0.957 210 S CB -0.412 62.803 63.200 0.025 0.000 0.764 210 S HN 0.803 nan 8.310 nan 0.000 0.514 211 N N 0.400 119.064 118.700 -0.061 0.000 2.451 211 N HA 0.102 4.843 4.740 0.000 0.000 0.264 211 N C -0.138 175.354 175.510 -0.030 0.000 1.167 211 N CA -0.318 52.699 53.050 -0.054 0.000 0.898 211 N CB -0.693 37.764 38.487 -0.050 0.000 1.176 211 N HN 0.642 nan 8.380 nan 0.000 0.507 212 H N -0.722 118.332 119.070 -0.027 0.000 3.233 212 H HA 0.299 4.855 4.556 0.000 0.000 0.263 212 H C 1.395 176.602 175.328 -0.202 0.000 1.168 212 H CA -0.510 55.423 56.048 -0.192 0.000 1.159 212 H CB 0.719 30.370 29.762 -0.186 0.000 1.593 212 H HN 0.003 nan 8.280 nan 0.000 0.580 213 M N 0.715 120.327 119.600 0.021 0.000 2.065 213 M HA -0.169 4.312 4.480 0.000 0.000 0.259 213 M C 1.261 177.623 176.300 0.103 0.000 1.069 213 M CA 1.441 56.758 55.300 0.029 0.000 1.110 213 M CB -0.571 32.094 32.600 0.108 0.000 1.328 213 M HN 0.305 nan 8.290 nan 0.000 0.405 214 D N 0.364 120.824 120.400 0.100 0.000 2.104 214 D HA -0.174 4.466 4.640 0.000 0.000 0.194 214 D C 2.141 178.460 176.300 0.032 0.000 0.994 214 D CA 1.350 55.413 54.000 0.104 0.000 0.830 214 D CB -0.406 40.422 40.800 0.048 0.000 0.959 214 D HN 0.401 nan 8.370 nan 0.000 0.452 215 Q N 0.090 119.816 119.800 -0.122 0.000 2.084 215 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 215 Q C 2.268 178.189 176.000 -0.131 0.000 0.978 215 Q CA 1.491 57.145 55.803 -0.248 0.000 0.844 215 Q CB -0.528 27.804 28.738 -0.677 0.000 0.898 215 Q HN 0.199 nan 8.270 nan 0.000 0.426 216 T N 0.092 114.535 114.554 -0.186 0.000 2.622 216 T HA -0.202 4.148 4.350 0.000 0.000 0.266 216 T C 1.445 176.122 174.700 -0.038 0.000 1.047 216 T CA 1.554 63.622 62.100 -0.052 0.000 1.159 216 T CB -0.452 68.314 68.868 -0.171 0.000 0.863 216 T HN 0.372 nan 8.240 nan 0.000 0.422 217 H N 0.653 119.735 119.070 0.020 0.000 2.357 217 H HA -0.094 4.462 4.556 0.001 0.000 0.296 217 H C 2.326 177.671 175.328 0.028 0.000 1.108 217 H CA 1.640 57.699 56.048 0.018 0.000 1.273 217 H CB -0.713 29.053 29.762 0.006 0.000 1.367 217 H HN 0.200 nan 8.280 nan 0.000 0.498 218 L N 1.142 122.462 121.223 0.161 0.000 2.027 218 L HA -0.149 4.191 4.340 0.000 0.000 0.206 218 L C 2.538 179.464 176.870 0.093 0.000 1.074 218 L CA 1.841 56.748 54.840 0.111 0.000 0.745 218 L CB -0.914 41.204 42.059 0.099 0.000 0.898 218 L HN 0.162 nan 8.230 nan 0.000 0.433 219 Q N -1.014 118.859 119.800 0.121 0.000 2.084 219 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 219 Q C 2.173 178.196 176.000 0.038 0.000 0.978 219 Q CA 1.792 57.655 55.803 0.101 0.000 0.844 219 Q CB -0.224 28.641 28.738 0.212 0.000 0.898 219 Q HN 0.477 nan 8.270 nan 0.000 0.426 220 L N 0.659 121.912 121.223 0.049 0.000 2.263 220 L HA -0.150 4.190 4.340 0.000 0.000 0.216 220 L C 2.132 179.015 176.870 0.021 0.000 1.111 220 L CA 2.030 56.884 54.840 0.024 0.000 0.773 220 L CB -0.530 41.540 42.059 0.019 0.000 0.906 220 L HN 0.358 nan 8.230 nan 0.000 0.439 221 S N -1.730 113.987 115.700 0.029 0.000 2.577 221 S HA 0.174 4.644 4.470 0.000 0.000 0.219 221 S C 0.748 175.346 174.600 -0.003 0.000 0.962 221 S CA -0.601 57.613 58.200 0.024 0.000 0.921 221 S CB -0.092 63.134 63.200 0.044 0.000 0.789 221 S HN 0.314 nan 8.310 nan 0.000 0.497 222 R N 1.043 121.499 120.500 -0.072 0.000 2.598 222 R HA 0.521 4.861 4.340 0.000 0.000 0.279 222 R C -0.696 175.506 176.300 -0.163 0.000 0.984 222 R CA -0.765 55.213 56.100 -0.204 0.000 0.999 222 R CB 0.559 30.480 30.300 -0.632 0.000 1.114 222 R HN 0.178 nan 8.270 nan 0.000 0.493 223 E N 2.708 122.876 120.200 -0.054 0.000 2.174 223 E HA 0.257 4.608 4.350 0.000 0.000 0.282 223 E C -2.205 174.433 176.600 0.063 0.000 0.992 223 E CA -2.268 54.159 56.400 0.046 0.000 0.803 223 E CB 1.320 31.086 29.700 0.109 0.000 1.090 223 E HN 0.283 nan 8.360 nan 0.000 0.396 224 P HA 0.104 nan 4.420 nan 0.000 0.269 224 P C -0.282 177.076 177.300 0.097 0.000 1.215 224 P CA 0.135 63.270 63.100 0.057 0.000 0.780 224 P CB 0.806 32.539 31.700 0.055 0.000 0.898 225 R N 1.778 122.342 120.500 0.106 0.000 2.854 225 R HA 0.523 4.863 4.340 0.000 0.000 0.271 225 R C -2.462 173.889 176.300 0.084 0.000 0.996 225 R CA -2.221 53.935 56.100 0.093 0.000 0.961 225 R CB 0.183 30.541 30.300 0.096 0.000 1.182 225 R HN 0.294 nan 8.270 nan 0.000 0.479 226 P HA -0.102 nan 4.420 nan 0.000 0.263 226 P C -0.572 176.785 177.300 0.095 0.000 1.175 226 P CA 0.117 63.261 63.100 0.073 0.000 0.761 226 P CB 0.368 32.102 31.700 0.058 0.000 0.794 227 L N 6.081 127.362 121.223 0.096 0.000 2.439 227 L HA 0.266 4.607 4.340 0.000 0.000 0.269 227 L C -1.456 175.482 176.870 0.113 0.000 1.179 227 L CA -1.750 53.154 54.840 0.108 0.000 0.828 227 L CB -0.523 41.593 42.059 0.095 0.000 1.106 227 L HN 0.353 nan 8.230 nan 0.000 0.467 228 P HA 0.219 nan 4.420 nan 0.000 0.293 228 P C -1.033 176.305 177.300 0.062 0.000 1.298 228 P CA -0.483 62.674 63.100 0.095 0.000 0.757 228 P CB 0.834 32.575 31.700 0.068 0.000 1.262 229 K N -0.552 119.854 120.400 0.010 0.000 2.427 229 K HA 0.461 4.781 4.320 0.000 0.000 0.252 229 K C -0.778 175.751 176.600 -0.117 0.000 0.931 229 K CA -0.744 55.539 56.287 -0.007 0.000 0.793 229 K CB 1.033 33.541 32.500 0.013 0.000 1.211 229 K HN 0.304 nan 8.250 nan 0.000 0.426 230 L N 4.316 125.425 121.223 -0.191 0.000 2.326 230 L HA 0.523 4.863 4.340 0.000 0.000 0.278 230 L C -0.946 175.822 176.870 -0.169 0.000 1.092 230 L CA -0.530 54.100 54.840 -0.349 0.000 0.810 230 L CB 0.690 42.327 42.059 -0.703 0.000 1.153 230 L HN 0.622 nan 8.230 nan 0.000 0.439 231 I N 5.230 125.728 120.570 -0.120 0.000 2.466 231 I HA 0.352 4.522 4.170 0.000 0.000 0.289 231 I C -0.168 175.915 176.117 -0.056 0.000 1.026 231 I CA -0.099 61.163 61.300 -0.063 0.000 1.078 231 I CB 1.978 39.939 38.000 -0.064 0.000 1.249 231 I HN 0.356 nan 8.210 nan 0.000 0.429 232 I N 6.415 126.951 120.570 -0.057 0.000 2.347 232 I HA 0.264 4.435 4.170 0.000 0.000 0.283 232 I C 0.641 176.657 176.117 -0.168 0.000 1.058 232 I CA -0.640 60.566 61.300 -0.157 0.000 1.202 232 I CB 0.751 38.728 38.000 -0.039 0.000 1.386 232 I HN 0.595 nan 8.210 nan 0.000 0.475 233 K N 5.409 125.676 120.400 -0.221 0.000 2.574 233 K HA -0.008 4.312 4.320 0.000 0.000 0.193 233 K C 0.262 176.758 176.600 -0.172 0.000 1.035 233 K CA 0.529 56.713 56.287 -0.172 0.000 0.982 233 K CB -0.094 32.309 32.500 -0.160 0.000 0.795 233 K HN 0.636 nan 8.250 nan 0.000 0.491 234 R N -0.594 119.777 120.500 -0.215 0.000 2.634 234 R HA 0.219 4.560 4.340 0.000 0.000 0.263 234 R C -1.700 174.449 176.300 -0.252 0.000 1.060 234 R CA -1.096 54.883 56.100 -0.202 0.000 0.898 234 R CB 0.687 30.869 30.300 -0.197 0.000 1.253 234 R HN -0.158 nan 8.270 nan 0.000 0.461 235 K N 2.996 123.280 120.400 -0.194 0.000 2.244 235 K HA 0.316 4.636 4.320 0.000 0.000 0.263 235 K C -2.090 174.370 176.600 -0.233 0.000 1.103 235 K CA -1.697 54.475 56.287 -0.191 0.000 0.966 235 K CB 0.638 33.085 32.500 -0.089 0.000 1.429 235 K HN 0.376 nan 8.250 nan 0.000 0.434 236 P HA -0.053 nan 4.420 nan 0.000 0.270 236 P C 0.129 177.327 177.300 -0.170 0.000 1.221 236 P CA -0.099 62.793 63.100 -0.347 0.000 0.788 236 P CB 0.615 31.945 31.700 -0.617 0.000 0.904 237 E N -0.518 119.630 120.200 -0.087 0.000 2.274 237 E HA -0.007 4.343 4.350 0.000 0.000 0.194 237 E C 0.610 177.221 176.600 0.018 0.000 0.996 237 E CA 0.859 57.245 56.400 -0.023 0.000 0.840 237 E CB -0.209 29.493 29.700 0.002 0.000 0.772 237 E HN 0.542 nan 8.360 nan 0.000 0.491 238 S N -0.931 114.794 115.700 0.041 0.000 2.565 238 S HA 0.279 4.749 4.470 0.000 0.000 0.269 238 S C 0.477 175.171 174.600 0.157 0.000 1.153 238 S CA -0.778 57.480 58.200 0.096 0.000 0.835 238 S CB 0.983 64.284 63.200 0.168 0.000 1.122 238 S HN -0.072 nan 8.310 nan 0.000 0.462 239 I N 0.689 121.277 120.570 0.031 0.000 2.399 239 I HA -0.011 4.159 4.170 0.000 0.000 0.254 239 I C 0.945 177.003 176.117 -0.098 0.000 1.146 239 I CA 1.643 62.898 61.300 -0.075 0.000 1.412 239 I CB -0.408 37.299 38.000 -0.489 0.000 1.076 239 I HN 0.693 nan 8.210 nan 0.000 0.432 240 F N 0.027 120.122 119.950 0.241 0.000 2.797 240 F HA 0.088 4.616 4.527 0.000 0.000 0.302 240 F C 1.531 177.463 175.800 0.219 0.000 1.130 240 F CA 0.203 58.324 58.000 0.203 0.000 1.387 240 F CB -0.422 38.660 39.000 0.137 0.000 1.107 240 F HN 0.128 nan 8.300 nan 0.000 0.577 241 D N -1.351 119.258 120.400 0.348 0.000 2.368 241 D HA 0.005 4.645 4.640 0.000 0.000 0.218 241 D C 0.075 176.480 176.300 0.175 0.000 1.112 241 D CA 0.113 54.240 54.000 0.212 0.000 0.834 241 D CB -0.077 40.778 40.800 0.093 0.000 0.953 241 D HN 0.133 nan 8.370 nan 0.000 0.505 242 Y N 1.611 121.986 120.300 0.125 0.000 2.357 242 Y HA 0.213 4.764 4.550 0.000 0.000 0.340 242 Y C 1.459 177.458 175.900 0.166 0.000 1.260 242 Y CA -0.034 58.139 58.100 0.122 0.000 1.425 242 Y CB 0.708 39.302 38.460 0.222 0.000 1.326 242 Y HN -0.307 nan 8.280 nan 0.000 0.580 243 R N 1.076 121.741 120.500 0.275 0.000 2.808 243 R HA 0.232 4.573 4.340 0.000 0.000 0.272 243 R C 0.209 176.691 176.300 0.304 0.000 0.995 243 R CA -0.825 55.430 56.100 0.258 0.000 0.917 243 R CB 0.773 31.161 30.300 0.146 0.000 1.217 243 R HN 0.635 nan 8.270 nan 0.000 0.471 244 F N 2.317 122.381 119.950 0.190 0.000 2.161 244 F HA -0.114 4.413 4.527 0.000 0.000 0.300 244 F C 1.330 177.210 175.800 0.133 0.000 1.089 244 F CA 1.837 59.927 58.000 0.150 0.000 1.282 244 F CB 0.030 39.065 39.000 0.059 0.000 1.010 244 F HN 0.616 nan 8.300 nan 0.000 0.485 245 E N 0.206 120.236 120.200 -0.282 0.000 2.265 245 E HA -0.196 4.155 4.350 0.000 0.000 0.196 245 E C 1.685 178.104 176.600 -0.301 0.000 0.996 245 E CA 1.301 57.485 56.400 -0.360 0.000 0.832 245 E CB -0.454 29.129 29.700 -0.195 0.000 0.756 245 E HN 0.449 nan 8.360 nan 0.000 0.491 246 D N -0.348 119.874 120.400 -0.297 0.000 2.310 246 D HA -0.073 4.567 4.640 0.000 0.000 0.212 246 D C -0.143 175.783 176.300 -0.624 0.000 0.965 246 D CA 0.821 54.533 54.000 -0.479 0.000 0.879 246 D CB 0.048 40.468 40.800 -0.633 0.000 0.921 246 D HN 0.139 nan 8.370 nan 0.000 0.510 247 F N 0.127 119.999 119.950 -0.130 0.000 2.492 247 F HA 0.506 5.033 4.527 0.000 0.000 0.327 247 F C 0.508 176.195 175.800 -0.187 0.000 1.079 247 F CA -0.972 56.945 58.000 -0.139 0.000 0.967 247 F CB 1.852 40.782 39.000 -0.116 0.000 1.169 247 F HN -0.409 nan 8.300 nan 0.000 0.472 248 E N 1.629 121.828 120.200 -0.001 0.000 2.390 248 E HA 0.665 5.015 4.350 0.000 0.000 0.277 248 E C -1.916 174.615 176.600 -0.115 0.000 0.939 248 E CA -0.767 55.593 56.400 -0.067 0.000 0.769 248 E CB 2.754 32.406 29.700 -0.080 0.000 1.251 248 E HN 0.539 nan 8.360 nan 0.000 0.450 249 I N 1.829 122.333 120.570 -0.111 0.000 2.478 249 I HA 0.360 4.531 4.170 0.000 0.000 0.287 249 I C -1.371 174.717 176.117 -0.048 0.000 1.042 249 I CA -0.058 61.159 61.300 -0.138 0.000 1.067 249 I CB 1.317 39.176 38.000 -0.234 0.000 1.233 249 I HN 0.451 nan 8.210 nan 0.000 0.431 250 E N 5.304 125.483 120.200 -0.036 0.000 2.179 250 E HA 0.601 4.952 4.350 0.000 0.000 0.275 250 E C 0.395 177.019 176.600 0.040 0.000 0.945 250 E CA -0.337 56.066 56.400 0.005 0.000 0.792 250 E CB 1.542 31.239 29.700 -0.005 0.000 1.125 250 E HN 0.940 nan 8.360 nan 0.000 0.397 251 G N 2.229 111.060 108.800 0.052 0.000 2.160 251 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 251 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 251 G C -0.559 174.411 174.900 0.117 0.000 1.022 251 G CA 0.018 45.154 45.100 0.061 0.000 0.741 251 G HN 0.498 nan 8.290 nan 0.000 0.508 252 Y N 1.421 121.700 120.300 -0.035 0.000 2.504 252 Y HA 0.508 5.058 4.550 0.001 0.000 0.351 252 Y C 0.036 175.910 175.900 -0.044 0.000 0.988 252 Y CA -1.420 56.655 58.100 -0.042 0.000 1.239 252 Y CB 0.986 39.408 38.460 -0.063 0.000 1.128 252 Y HN 0.238 nan 8.280 nan 0.000 0.525 253 D N 8.896 129.114 120.400 -0.303 0.000 2.429 253 D HA 0.338 4.978 4.640 0.000 0.000 0.255 253 D C -3.179 172.898 176.300 -0.373 0.000 1.257 253 D CA -1.642 52.153 54.000 -0.342 0.000 0.890 253 D CB 1.188 41.889 40.800 -0.164 0.000 1.267 253 D HN 0.227 nan 8.370 nan 0.000 0.521 254 P HA 0.260 nan 4.420 nan 0.000 0.284 254 P C -0.354 176.823 177.300 -0.204 0.000 1.287 254 P CA -0.525 62.374 63.100 -0.336 0.000 0.824 254 P CB 1.018 32.404 31.700 -0.524 0.000 1.180 255 H N 0.225 119.212 119.070 -0.139 0.000 2.732 255 H HA 0.145 4.701 4.556 0.000 0.000 0.351 255 H C -1.658 173.627 175.328 -0.072 0.000 1.090 255 H CA -1.170 54.833 56.048 -0.076 0.000 1.431 255 H CB -0.054 29.690 29.762 -0.031 0.000 1.447 255 H HN 0.331 nan 8.280 nan 0.000 0.582 256 P HA -0.072 nan 4.420 nan 0.000 0.269 256 P C 0.614 177.948 177.300 0.056 0.000 1.211 256 P CA -0.128 62.991 63.100 0.031 0.000 0.781 256 P CB 0.441 32.160 31.700 0.031 0.000 0.877 257 G N 1.237 110.067 108.800 0.050 0.000 2.690 257 G HA2 0.327 4.288 3.960 0.000 0.000 0.239 257 G HA3 0.327 4.288 3.960 0.000 0.000 0.239 257 G C -0.332 174.626 174.900 0.096 0.000 1.233 257 G CA -0.459 44.682 45.100 0.068 0.000 0.847 257 G HN 0.464 nan 8.290 nan 0.000 0.588 258 I N 0.150 120.799 120.570 0.131 0.000 2.478 258 I HA 0.239 4.410 4.170 0.000 0.000 0.287 258 I C -0.389 175.861 176.117 0.222 0.000 1.042 258 I CA -0.782 60.634 61.300 0.193 0.000 1.067 258 I CB 2.370 40.568 38.000 0.329 0.000 1.233 258 I HN 0.324 nan 8.210 nan 0.000 0.431 259 K N 4.784 125.278 120.400 0.155 0.000 2.249 259 K HA 0.757 5.077 4.320 0.000 0.000 0.280 259 K C -0.467 176.202 176.600 0.115 0.000 1.033 259 K CA -0.188 56.180 56.287 0.133 0.000 0.946 259 K CB 1.484 34.035 32.500 0.086 0.000 1.005 259 K HN 0.705 nan 8.250 nan 0.000 0.469 260 A N 3.578 126.475 122.820 0.128 0.000 2.517 260 A HA 0.489 4.809 4.320 0.000 0.000 0.297 260 A C -2.689 174.976 177.584 0.134 0.000 1.050 260 A CA -1.449 50.638 52.037 0.084 0.000 0.694 260 A CB 0.854 19.806 19.000 -0.081 0.000 1.277 260 A HN 0.560 nan 8.150 nan 0.000 0.400 261 P HA 0.380 nan 4.420 nan 0.000 0.276 261 P C -0.313 177.103 177.300 0.192 0.000 1.230 261 P CA -0.011 63.169 63.100 0.134 0.000 0.776 261 P CB 0.994 32.743 31.700 0.082 0.000 0.888 262 V N 2.426 122.405 119.914 0.110 0.000 2.649 262 V HA 0.350 4.470 4.120 0.000 0.000 0.292 262 V C 0.967 177.037 176.094 -0.040 0.000 1.055 262 V CA -0.589 61.757 62.300 0.077 0.000 1.023 262 V CB 0.770 32.645 31.823 0.087 0.000 0.992 262 V HN 0.737 nan 8.190 nan 0.000 0.480 263 A N 6.038 128.729 122.820 -0.216 0.000 2.391 263 A HA 0.675 4.996 4.320 0.000 0.000 0.316 263 A C -0.385 177.150 177.584 -0.081 0.000 1.381 263 A CA -0.220 51.628 52.037 -0.316 0.000 0.998 263 A CB -0.393 18.042 19.000 -0.942 0.000 1.147 263 A HN 0.928 nan 8.150 nan 0.000 0.545 264 I N 0.000 120.570 120.570 0.000 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.350 61.300 0.083 0.000 1.566 264 I CB 0.000 38.026 38.000 0.042 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494