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 3tms_1_A 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 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.698 32.600 0.164 0.000 1.302 2 K N 1.924 122.406 120.400 0.137 0.000 2.009 2 K HA -0.193 4.122 4.320 -0.009 0.000 0.210 2 K C 0.813 177.461 176.600 0.079 0.000 1.049 2 K CA 2.580 58.921 56.287 0.089 0.000 0.929 2 K CB 0.193 32.732 32.500 0.065 0.000 0.714 2 K HN 0.823 nan 8.250 nan 0.000 0.440 3 Q N -0.679 119.173 119.800 0.087 0.000 2.124 3 Q HA -0.173 4.161 4.340 -0.009 0.000 0.202 3 Q C 1.832 177.898 176.000 0.109 0.000 0.977 3 Q CA 1.663 57.484 55.803 0.031 0.000 0.850 3 Q CB -0.493 28.146 28.738 -0.165 0.000 0.901 3 Q HN 0.444 nan 8.270 nan 0.000 0.429 4 Y N 0.211 120.540 120.300 0.049 0.000 2.184 4 Y HA -0.147 4.396 4.550 -0.011 0.000 0.290 4 Y C 1.572 177.445 175.900 -0.044 0.000 1.129 4 Y CA 0.925 59.018 58.100 -0.012 0.000 1.144 4 Y CB -0.211 38.242 38.460 -0.011 0.000 0.995 4 Y HN 0.064 nan 8.280 nan 0.000 0.513 5 L N 0.886 122.082 121.223 -0.045 0.000 2.046 5 L HA -0.190 4.145 4.340 -0.009 0.000 0.208 5 L C 2.283 179.074 176.870 -0.132 0.000 1.077 5 L CA 1.850 56.604 54.840 -0.143 0.000 0.747 5 L CB -1.036 41.008 42.059 -0.024 0.000 0.896 5 L HN 0.285 nan 8.230 nan 0.000 0.432 6 E N -0.806 119.354 120.200 -0.066 0.000 2.085 6 E HA -0.262 4.083 4.350 -0.009 0.000 0.194 6 E C 2.341 178.880 176.600 -0.101 0.000 0.994 6 E CA 1.113 57.482 56.400 -0.052 0.000 0.801 6 E CB -0.242 29.454 29.700 -0.008 0.000 0.743 6 E HN 0.403 nan 8.360 nan 0.000 0.453 7 L N 0.325 121.448 121.223 -0.167 0.000 2.017 7 L HA -0.214 4.121 4.340 -0.009 0.000 0.208 7 L C 2.529 179.229 176.870 -0.283 0.000 1.073 7 L CA 1.136 55.788 54.840 -0.313 0.000 0.745 7 L CB -0.141 41.684 42.059 -0.391 0.000 0.894 7 L HN 0.297 nan 8.230 nan 0.000 0.432 8 M N -1.246 118.154 119.600 -0.334 0.000 2.108 8 M HA -0.284 4.191 4.480 -0.009 0.000 0.261 8 M C 2.315 178.512 176.300 -0.172 0.000 1.066 8 M CA 1.726 56.855 55.300 -0.286 0.000 1.107 8 M CB -0.354 32.035 32.600 -0.351 0.000 1.356 8 M HN 0.317 nan 8.290 nan 0.000 0.406 9 Q N 0.292 120.007 119.800 -0.143 0.000 2.096 9 Q HA -0.222 4.112 4.340 -0.009 0.000 0.204 9 Q C 1.910 177.872 176.000 -0.064 0.000 0.982 9 Q CA 1.659 57.413 55.803 -0.082 0.000 0.850 9 Q CB -0.320 28.384 28.738 -0.057 0.000 0.901 9 Q HN 0.500 nan 8.270 nan 0.000 0.422 10 K N -0.007 120.345 120.400 -0.079 0.000 2.097 10 K HA -0.096 4.219 4.320 -0.009 0.000 0.205 10 K C 1.972 178.542 176.600 -0.051 0.000 1.050 10 K CA 1.144 57.398 56.287 -0.055 0.000 0.938 10 K CB -0.073 32.389 32.500 -0.064 0.000 0.718 10 K HN 0.111 nan 8.250 nan 0.000 0.442 11 V N 0.969 120.838 119.914 -0.076 0.000 2.591 11 V HA -0.114 4.001 4.120 -0.009 0.000 0.249 11 V C 1.844 177.923 176.094 -0.025 0.000 1.053 11 V CA 1.118 63.393 62.300 -0.041 0.000 1.068 11 V CB -0.156 31.640 31.823 -0.045 0.000 0.689 11 V HN 0.315 nan 8.190 nan 0.000 0.462 12 L N 0.003 121.204 121.223 -0.037 0.000 2.027 12 L HA -0.103 4.232 4.340 -0.009 0.000 0.206 12 L C 2.398 179.268 176.870 0.001 0.000 1.074 12 L CA 2.052 56.881 54.840 -0.018 0.000 0.745 12 L CB -0.709 41.336 42.059 -0.025 0.000 0.898 12 L HN 0.320 nan 8.230 nan 0.000 0.433 13 D N -0.440 119.959 120.400 -0.001 0.000 2.269 13 D HA -0.119 4.515 4.640 -0.009 0.000 0.208 13 D C 1.554 177.860 176.300 0.010 0.000 0.963 13 D CA 1.023 55.028 54.000 0.008 0.000 0.864 13 D CB 0.207 41.011 40.800 0.007 0.000 0.936 13 D HN 0.408 nan 8.370 nan 0.000 0.505 14 E N -0.554 119.651 120.200 0.009 0.000 2.641 14 E HA 0.220 4.564 4.350 -0.009 0.000 0.224 14 E C 0.827 177.440 176.600 0.021 0.000 0.951 14 E CA -0.255 56.155 56.400 0.017 0.000 1.102 14 E CB 1.303 31.017 29.700 0.023 0.000 1.091 14 E HN 0.015 nan 8.360 nan 0.000 0.507 15 G N 0.585 109.394 108.800 0.017 0.000 2.503 15 G HA2 0.237 4.191 3.960 -0.009 0.000 0.257 15 G HA3 0.237 4.191 3.960 -0.009 0.000 0.257 15 G C -0.115 174.794 174.900 0.014 0.000 1.214 15 G CA -0.091 45.022 45.100 0.021 0.000 0.839 15 G HN -0.103 nan 8.290 nan 0.000 0.559 16 T N 1.187 115.750 114.554 0.014 0.000 2.907 16 T HA 0.326 4.671 4.350 -0.009 0.000 0.284 16 T C 0.137 174.831 174.700 -0.011 0.000 1.004 16 T CA -0.238 61.864 62.100 0.003 0.000 1.063 16 T CB 1.345 70.215 68.868 0.003 0.000 0.992 16 T HN 0.430 nan 8.240 nan 0.000 0.483 17 Q N 2.494 122.284 119.800 -0.016 0.000 2.262 17 Q HA 0.328 4.663 4.340 -0.009 0.000 0.272 17 Q C -0.228 175.749 176.000 -0.038 0.000 1.076 17 Q CA 0.563 56.350 55.803 -0.028 0.000 0.905 17 Q CB 0.336 29.062 28.738 -0.020 0.000 1.182 17 Q HN 0.363 nan 8.270 nan 0.000 0.390 18 K N 2.379 122.742 120.400 -0.061 0.000 2.501 18 K HA 0.408 4.722 4.320 -0.009 0.000 0.252 18 K C -0.986 175.555 176.600 -0.098 0.000 0.934 18 K CA -0.815 55.429 56.287 -0.071 0.000 0.797 18 K CB 1.191 33.647 32.500 -0.074 0.000 1.270 18 K HN 0.462 nan 8.250 nan 0.000 0.431 19 N N 1.493 120.148 118.700 -0.076 0.000 2.445 19 N HA 0.123 4.858 4.740 -0.009 0.000 0.264 19 N C -0.691 174.763 175.510 -0.093 0.000 1.227 19 N CA -0.201 52.805 53.050 -0.074 0.000 0.963 19 N CB 0.858 39.323 38.487 -0.037 0.000 1.188 19 N HN 0.598 nan 8.380 nan 0.000 0.491 20 D N -0.561 119.800 120.400 -0.066 0.000 2.506 20 D HA 0.231 4.866 4.640 -0.009 0.000 0.272 20 D C -0.347 175.959 176.300 0.010 0.000 1.214 20 D CA -0.481 53.499 54.000 -0.033 0.000 1.067 20 D CB 0.723 41.550 40.800 0.046 0.000 1.117 20 D HN 0.091 nan 8.370 nan 0.000 0.578 21 R N 0.329 120.854 120.500 0.042 0.000 2.498 21 R HA 0.115 4.450 4.340 -0.009 0.000 0.334 21 R C -0.287 176.040 176.300 0.045 0.000 1.106 21 R CA 0.523 56.653 56.100 0.049 0.000 0.995 21 R CB -1.522 28.823 30.300 0.076 0.000 0.989 21 R HN 0.433 nan 8.270 nan 0.000 0.455 22 T N 1.504 116.076 114.554 0.029 0.000 3.558 22 T HA -0.228 4.117 4.350 -0.009 0.000 0.391 22 T C 0.468 175.186 174.700 0.030 0.000 0.766 22 T CA 1.159 63.274 62.100 0.024 0.000 1.951 22 T CB -1.119 67.763 68.868 0.024 0.000 1.743 22 T HN 0.821 nan 8.240 nan 0.000 0.688 23 G N -0.145 108.676 108.800 0.034 0.000 2.933 23 G HA2 0.597 4.552 3.960 -0.009 0.000 0.203 23 G HA3 0.597 4.552 3.960 -0.009 0.000 0.203 23 G C -0.400 174.526 174.900 0.043 0.000 1.170 23 G CA -0.223 44.904 45.100 0.045 0.000 0.880 23 G HN 0.357 nan 8.290 nan 0.000 0.573 24 T N 1.026 115.629 114.554 0.082 0.000 2.908 24 T HA 0.429 4.774 4.350 -0.009 0.000 0.301 24 T C 0.896 175.614 174.700 0.029 0.000 1.019 24 T CA 0.537 62.695 62.100 0.097 0.000 1.152 24 T CB 0.753 69.760 68.868 0.233 0.000 0.966 24 T HN 0.871 nan 8.240 nan 0.000 0.540 25 G N 2.248 111.046 108.800 -0.003 0.000 2.442 25 G HA2 0.479 4.433 3.960 -0.009 0.000 0.249 25 G HA3 0.479 4.433 3.960 -0.009 0.000 0.249 25 G C 0.292 175.127 174.900 -0.110 0.000 1.263 25 G CA -0.511 44.556 45.100 -0.055 0.000 0.846 25 G HN 0.920 nan 8.290 nan 0.000 0.555 26 T N -0.590 113.851 114.554 -0.189 0.000 2.930 26 T HA 0.668 5.012 4.350 -0.009 0.000 0.290 26 T C -0.328 174.296 174.700 -0.128 0.000 1.052 26 T CA -0.947 60.996 62.100 -0.262 0.000 1.017 26 T CB 1.524 70.076 68.868 -0.527 0.000 1.137 26 T HN 0.296 nan 8.240 nan 0.000 0.511 27 L N 2.161 123.336 121.223 -0.079 0.000 2.296 27 L HA 0.635 4.969 4.340 -0.009 0.000 0.286 27 L C 0.097 176.971 176.870 0.006 0.000 1.023 27 L CA -0.703 54.121 54.840 -0.028 0.000 0.812 27 L CB 1.750 43.803 42.059 -0.010 0.000 1.223 27 L HN 0.852 nan 8.230 nan 0.000 0.421 28 S N 4.714 120.427 115.700 0.022 0.000 2.532 28 S HA 0.719 5.183 4.470 -0.009 0.000 0.299 28 S C -0.575 174.078 174.600 0.088 0.000 1.105 28 S CA -0.713 57.532 58.200 0.077 0.000 1.018 28 S CB 1.139 64.372 63.200 0.056 0.000 1.021 28 S HN 0.490 nan 8.310 nan 0.000 0.483 29 I N 1.494 122.135 120.570 0.117 0.000 2.982 29 I HA 0.765 4.930 4.170 -0.009 0.000 0.312 29 I C -1.286 174.974 176.117 0.239 0.000 1.041 29 I CA -1.196 60.187 61.300 0.139 0.000 1.053 29 I CB 1.745 39.804 38.000 0.098 0.000 1.248 29 I HN 0.666 nan 8.210 nan 0.000 0.471 30 F N 2.456 122.443 119.950 0.062 0.000 2.539 30 F HA 0.693 5.215 4.527 -0.009 0.000 0.328 30 F C 0.132 175.968 175.800 0.060 0.000 1.148 30 F CA -0.040 57.996 58.000 0.060 0.000 0.940 30 F CB 1.436 40.462 39.000 0.042 0.000 1.194 30 F HN 0.968 nan 8.300 nan 0.000 0.438 31 G N 5.276 113.837 108.800 -0.398 0.000 2.826 31 G HA2 -0.036 3.918 3.960 -0.009 0.000 0.623 31 G HA3 -0.036 3.918 3.960 -0.009 0.000 0.623 31 G C -1.846 173.000 174.900 -0.090 0.000 1.127 31 G CA -0.535 44.321 45.100 -0.406 0.000 1.165 31 G HN 1.079 nan 8.290 nan 0.000 0.504 32 H N 1.631 120.624 119.070 -0.128 0.000 2.806 32 H HA 0.724 5.274 4.556 -0.009 0.000 0.367 32 H C -0.937 174.403 175.328 0.020 0.000 1.136 32 H CA -0.501 55.555 56.048 0.012 0.000 1.178 32 H CB 2.511 32.362 29.762 0.148 0.000 1.718 32 H HN 0.637 nan 8.280 nan 0.000 0.540 33 Q N 4.839 124.336 119.800 -0.504 0.000 2.347 33 Q HA 0.524 4.858 4.340 -0.009 0.000 0.271 33 Q C -1.515 174.331 176.000 -0.257 0.000 1.064 33 Q CA -0.840 54.816 55.803 -0.245 0.000 0.800 33 Q CB 2.058 30.656 28.738 -0.234 0.000 1.304 33 Q HN 0.631 nan 8.270 nan 0.000 0.438 34 M N 2.368 121.933 119.600 -0.058 0.000 2.572 34 M HA 0.566 5.040 4.480 -0.009 0.000 0.299 34 M C -0.948 175.171 176.300 -0.302 0.000 1.205 34 M CA -0.816 54.376 55.300 -0.180 0.000 0.876 34 M CB 2.827 35.331 32.600 -0.160 0.000 1.728 34 M HN 0.500 nan 8.290 nan 0.000 0.458 35 R N 1.313 121.551 120.500 -0.436 0.000 2.562 35 R HA 0.743 5.078 4.340 -0.009 0.000 0.298 35 R C -2.103 173.893 176.300 -0.507 0.000 0.961 35 R CA -0.333 55.560 56.100 -0.345 0.000 0.881 35 R CB 1.363 31.542 30.300 -0.201 0.000 1.159 35 R HN 0.614 nan 8.270 nan 0.000 0.450 36 F N 2.346 122.303 119.950 0.011 0.000 2.493 36 F HA 0.329 4.850 4.527 -0.011 0.000 0.329 36 F C 0.216 176.059 175.800 0.073 0.000 1.126 36 F CA -0.705 57.328 58.000 0.055 0.000 0.937 36 F CB 1.884 40.949 39.000 0.107 0.000 1.146 36 F HN 0.477 nan 8.300 nan 0.000 0.442 37 N N 4.151 122.964 118.700 0.188 0.000 2.434 37 N HA 0.282 5.016 4.740 -0.009 0.000 0.272 37 N C 0.508 176.126 175.510 0.179 0.000 1.040 37 N CA -0.402 52.738 53.050 0.150 0.000 0.956 37 N CB 0.927 39.473 38.487 0.099 0.000 1.108 37 N HN 0.752 nan 8.380 nan 0.000 0.481 38 L N 2.632 123.955 121.223 0.168 0.000 2.478 38 L HA -0.042 4.292 4.340 -0.009 0.000 0.223 38 L C 2.151 179.130 176.870 0.182 0.000 1.140 38 L CA 0.422 55.365 54.840 0.173 0.000 0.842 38 L CB -0.151 41.955 42.059 0.077 0.000 0.953 38 L HN 0.677 nan 8.230 nan 0.000 0.452 39 Q N 0.042 119.926 119.800 0.139 0.000 2.230 39 Q HA -0.145 4.190 4.340 -0.009 0.000 0.202 39 Q C 1.412 177.486 176.000 0.123 0.000 0.963 39 Q CA 1.032 56.910 55.803 0.126 0.000 0.866 39 Q CB 0.161 28.956 28.738 0.095 0.000 0.931 39 Q HN 0.331 nan 8.270 nan 0.000 0.452 40 D N -0.488 119.986 120.400 0.123 0.000 2.371 40 D HA 0.124 4.759 4.640 -0.009 0.000 0.221 40 D C 0.403 176.779 176.300 0.127 0.000 0.986 40 D CA 1.140 55.208 54.000 0.113 0.000 0.899 40 D CB 0.312 41.177 40.800 0.108 0.000 0.902 40 D HN 0.302 nan 8.370 nan 0.000 0.530 41 G N 0.050 108.944 108.800 0.156 0.000 2.340 41 G HA2 -0.046 3.909 3.960 -0.009 0.000 0.527 41 G HA3 -0.046 3.909 3.960 -0.009 0.000 0.527 41 G C -1.355 173.669 174.900 0.208 0.000 1.381 41 G CA -1.118 44.082 45.100 0.167 0.000 1.001 41 G HN 0.079 nan 8.290 nan 0.000 0.626 42 F N 3.147 123.116 119.950 0.031 0.000 2.467 42 F HA 0.546 5.066 4.527 -0.011 0.000 0.362 42 F C -1.139 174.633 175.800 -0.047 0.000 1.090 42 F CA -1.728 56.264 58.000 -0.014 0.000 1.202 42 F CB 1.530 40.455 39.000 -0.125 0.000 1.113 42 F HN 0.230 nan 8.300 nan 0.000 0.541 43 P HA 0.038 nan 4.420 nan 0.000 0.230 43 P C -0.969 175.925 177.300 -0.676 0.000 1.791 43 P CA 0.039 62.791 63.100 -0.581 0.000 1.020 43 P CB 0.184 31.435 31.700 -0.748 0.000 1.977 44 L N 3.054 124.025 121.223 -0.420 0.000 2.287 44 L HA 0.283 4.617 4.340 -0.009 0.000 0.287 44 L C -0.057 176.768 176.870 -0.074 0.000 1.022 44 L CA -0.905 53.766 54.840 -0.282 0.000 0.814 44 L CB 1.748 43.671 42.059 -0.227 0.000 1.217 44 L HN -0.095 nan 8.230 nan 0.000 0.420 45 V N 5.461 125.314 119.914 -0.102 0.000 2.584 45 V HA 0.016 4.131 4.120 -0.009 0.000 0.303 45 V C 1.335 177.555 176.094 0.211 0.000 1.035 45 V CA 1.260 63.550 62.300 -0.016 0.000 1.172 45 V CB 0.793 32.493 31.823 -0.204 0.000 0.896 45 V HN 1.073 nan 8.190 nan 0.000 0.486 46 T N 1.218 115.892 114.554 0.199 0.000 3.037 46 T HA -0.056 4.289 4.350 -0.009 0.000 0.251 46 T C 1.334 176.139 174.700 0.175 0.000 1.079 46 T CA 0.694 62.906 62.100 0.187 0.000 1.067 46 T CB -0.359 68.614 68.868 0.176 0.000 0.948 46 T HN 0.854 nan 8.240 nan 0.000 0.496 47 T N 0.688 115.307 114.554 0.108 0.000 3.163 47 T HA 0.160 4.505 4.350 -0.009 0.000 0.260 47 T C 0.378 175.070 174.700 -0.012 0.000 1.156 47 T CA -0.050 62.034 62.100 -0.026 0.000 1.072 47 T CB -0.653 68.194 68.868 -0.035 0.000 0.937 47 T HN 0.815 nan 8.240 nan 0.000 0.528 48 K N -0.075 120.358 120.400 0.055 0.000 2.589 48 K HA 0.380 4.695 4.320 -0.009 0.000 0.265 48 K C -1.307 175.343 176.600 0.082 0.000 0.935 48 K CA -1.065 55.257 56.287 0.058 0.000 0.850 48 K CB 1.462 33.966 32.500 0.007 0.000 1.372 48 K HN -0.019 nan 8.250 nan 0.000 0.420 49 R N 2.333 122.889 120.500 0.094 0.000 2.401 49 R HA 0.252 4.586 4.340 -0.009 0.000 0.299 49 R C -1.272 175.161 176.300 0.222 0.000 1.064 49 R CA -0.081 56.111 56.100 0.152 0.000 1.000 49 R CB 0.467 30.846 30.300 0.132 0.000 0.973 49 R HN 0.666 nan 8.270 nan 0.000 0.438 50 C N 4.450 123.949 119.300 0.331 0.000 2.455 50 C HA 0.458 4.913 4.460 -0.009 0.000 0.320 50 C C -0.697 174.492 174.990 0.332 0.000 1.226 50 C CA -0.518 58.649 59.018 0.249 0.000 1.569 50 C CB 1.107 28.914 27.740 0.113 0.000 2.200 50 C HN 0.843 nan 8.230 nan 0.000 0.491 51 H N 2.543 121.660 119.070 0.078 0.000 2.472 51 H HA 0.217 4.767 4.556 -0.010 0.000 0.338 51 H C 0.382 175.703 175.328 -0.012 0.000 1.133 51 H CA -0.682 55.399 56.048 0.056 0.000 1.216 51 H CB 1.900 31.710 29.762 0.080 0.000 1.497 51 H HN 0.513 nan 8.280 nan 0.000 0.500 52 L N 3.617 124.864 121.223 0.040 0.000 2.217 52 L HA -0.094 4.240 4.340 -0.009 0.000 0.211 52 L C 2.620 179.495 176.870 0.009 0.000 1.107 52 L CA 1.254 56.054 54.840 -0.068 0.000 0.783 52 L CB -0.423 41.531 42.059 -0.175 0.000 0.919 52 L HN 0.624 nan 8.230 nan 0.000 0.442 53 R N -1.912 118.686 120.500 0.163 0.000 2.096 53 R HA -0.080 4.255 4.340 -0.009 0.000 0.235 53 R C 1.926 178.379 176.300 0.255 0.000 1.127 53 R CA 1.688 57.967 56.100 0.299 0.000 0.968 53 R CB -0.929 29.583 30.300 0.353 0.000 0.861 53 R HN 0.204 nan 8.270 nan 0.000 0.440 54 S N 1.052 116.874 115.700 0.204 0.000 2.406 54 S HA 0.043 4.507 4.470 -0.009 0.000 0.228 54 S C 1.939 176.650 174.600 0.186 0.000 1.020 54 S CA 1.047 59.388 58.200 0.235 0.000 0.965 54 S CB -0.195 63.177 63.200 0.286 0.000 0.798 54 S HN 0.243 nan 8.310 nan 0.000 0.488 55 I N 1.641 122.164 120.570 -0.077 0.000 2.099 55 I HA -0.232 3.932 4.170 -0.009 0.000 0.239 55 I C 2.108 178.128 176.117 -0.162 0.000 1.066 55 I CA 1.435 62.500 61.300 -0.392 0.000 1.324 55 I CB -0.528 37.115 38.000 -0.596 0.000 1.037 55 I HN 0.244 nan 8.210 nan 0.000 0.401 56 I N -0.100 120.393 120.570 -0.129 0.000 2.127 56 I HA -0.341 3.823 4.170 -0.009 0.000 0.241 56 I C 2.720 178.873 176.117 0.059 0.000 1.075 56 I CA 1.480 62.690 61.300 -0.151 0.000 1.334 56 I CB -0.815 37.069 38.000 -0.194 0.000 1.040 56 I HN 0.330 nan 8.210 nan 0.000 0.405 57 H N 0.433 119.635 119.070 0.219 0.000 2.353 57 H HA -0.195 4.356 4.556 -0.009 0.000 0.300 57 H C 2.136 177.600 175.328 0.226 0.000 1.090 57 H CA 1.717 57.932 56.048 0.278 0.000 1.327 57 H CB -0.245 29.611 29.762 0.156 0.000 1.383 57 H HN 0.462 nan 8.280 nan 0.000 0.508 58 E N 0.380 120.713 120.200 0.222 0.000 2.077 58 E HA -0.145 4.200 4.350 -0.009 0.000 0.193 58 E C 2.218 178.714 176.600 -0.175 0.000 0.989 58 E CA 0.608 57.040 56.400 0.053 0.000 0.800 58 E CB -0.035 29.741 29.700 0.127 0.000 0.746 58 E HN 0.170 nan 8.360 nan 0.000 0.452 59 L N 0.692 121.863 121.223 -0.087 0.000 2.046 59 L HA -0.148 4.186 4.340 -0.009 0.000 0.208 59 L C 2.157 179.104 176.870 0.128 0.000 1.077 59 L CA 1.294 56.134 54.840 -0.000 0.000 0.747 59 L CB -0.480 41.579 42.059 0.001 0.000 0.896 59 L HN 0.206 nan 8.230 nan 0.000 0.432 60 L N -1.750 119.559 121.223 0.142 0.000 2.141 60 L HA -0.189 4.145 4.340 -0.009 0.000 0.209 60 L C 2.153 179.060 176.870 0.062 0.000 1.094 60 L CA 1.566 56.496 54.840 0.150 0.000 0.763 60 L CB -1.454 40.726 42.059 0.201 0.000 0.908 60 L HN 0.540 nan 8.230 nan 0.000 0.437 61 W N -0.182 120.987 121.300 -0.218 0.000 2.354 61 W HA -0.258 4.397 4.660 -0.009 0.000 0.315 61 W C 2.402 178.886 176.519 -0.058 0.000 1.206 61 W CA 1.354 58.545 57.345 -0.256 0.000 1.290 61 W CB -0.498 28.865 29.460 -0.162 0.000 1.152 61 W HN 0.080 nan 8.180 nan 0.000 0.489 62 F N 0.579 120.517 119.950 -0.020 0.000 2.063 62 F HA -0.263 4.259 4.527 -0.009 0.000 0.298 62 F C 2.361 178.141 175.800 -0.033 0.000 1.109 62 F CA 1.627 59.467 58.000 -0.267 0.000 1.212 62 F CB -1.662 37.129 39.000 -0.348 0.000 0.973 62 F HN -0.119 nan 8.300 nan 0.000 0.480 63 L N -0.673 120.773 121.223 0.371 0.000 2.265 63 L HA -0.189 4.145 4.340 -0.009 0.000 0.215 63 L C 2.072 179.025 176.870 0.139 0.000 1.117 63 L CA 0.707 55.766 54.840 0.365 0.000 0.782 63 L CB -0.495 41.813 42.059 0.416 0.000 0.914 63 L HN 0.108 nan 8.230 nan 0.000 0.441 64 Q N -0.153 119.661 119.800 0.023 0.000 2.451 64 Q HA 0.100 4.434 4.340 -0.009 0.000 0.206 64 Q C 1.595 177.513 176.000 -0.136 0.000 0.947 64 Q CA 0.731 56.486 55.803 -0.080 0.000 0.937 64 Q CB -0.035 28.645 28.738 -0.097 0.000 1.025 64 Q HN 0.462 nan 8.270 nan 0.000 0.511 65 G N 1.013 109.734 108.800 -0.133 0.000 2.147 65 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.244 65 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.244 65 G C -0.498 174.250 174.900 -0.253 0.000 1.005 65 G CA 0.282 45.285 45.100 -0.161 0.000 0.713 65 G HN 0.377 nan 8.290 nan 0.000 0.515 66 D N -0.953 119.210 120.400 -0.395 0.000 2.210 66 D HA 0.659 5.294 4.640 -0.009 0.000 0.249 66 D C 1.139 176.957 176.300 -0.804 0.000 1.078 66 D CA 0.358 54.075 54.000 -0.471 0.000 0.875 66 D CB 1.043 41.613 40.800 -0.384 0.000 1.175 66 D HN -0.043 nan 8.370 nan 0.000 0.440 67 T N 1.180 115.487 114.554 -0.410 0.000 3.043 67 T HA 0.134 4.478 4.350 -0.009 0.000 0.272 67 T C -0.199 174.501 174.700 0.000 0.000 0.990 67 T CA -0.248 61.663 62.100 -0.315 0.000 0.897 67 T CB -0.091 68.629 68.868 -0.246 0.000 1.111 67 T HN 0.293 nan 8.240 nan 0.000 0.529 68 N N 0.684 119.481 118.700 0.162 0.000 2.321 68 N HA 0.401 5.135 4.740 -0.009 0.000 0.299 68 N C 0.681 176.416 175.510 0.375 0.000 1.048 68 N CA -0.455 52.725 53.050 0.218 0.000 0.836 68 N CB 1.025 39.587 38.487 0.126 0.000 1.269 68 N HN -0.010 nan 8.380 nan 0.000 0.486 69 I N 2.832 123.498 120.570 0.161 0.000 2.756 69 I HA -0.139 4.025 4.170 -0.009 0.000 0.262 69 I C 1.756 177.756 176.117 -0.195 0.000 1.225 69 I CA 0.824 62.061 61.300 -0.105 0.000 1.472 69 I CB -0.120 37.761 38.000 -0.198 0.000 1.094 69 I HN 0.788 nan 8.210 nan 0.000 0.454 70 A N 0.881 123.698 122.820 -0.004 0.000 1.929 70 A HA -0.374 3.940 4.320 -0.009 0.000 0.221 70 A C 2.202 179.811 177.584 0.043 0.000 1.211 70 A CA 2.477 54.545 52.037 0.052 0.000 0.657 70 A CB -1.404 17.659 19.000 0.104 0.000 0.827 70 A HN 0.695 nan 8.150 nan 0.000 0.462 71 Y N 0.342 120.642 120.300 -0.000 0.000 2.181 71 Y HA -0.157 4.387 4.550 -0.009 0.000 0.288 71 Y C 1.950 177.759 175.900 -0.152 0.000 1.146 71 Y CA 2.010 60.101 58.100 -0.015 0.000 1.164 71 Y CB -0.238 38.295 38.460 0.121 0.000 0.982 71 Y HN 0.239 nan 8.280 nan 0.000 0.515 72 L N -0.970 120.027 121.223 -0.377 0.000 2.109 72 L HA -0.206 4.128 4.340 -0.009 0.000 0.207 72 L C 2.377 179.090 176.870 -0.263 0.000 1.086 72 L CA 1.097 55.661 54.840 -0.460 0.000 0.760 72 L CB -0.785 40.989 42.059 -0.475 0.000 0.910 72 L HN 0.245 nan 8.230 nan 0.000 0.437 73 H N 0.340 119.249 119.070 -0.269 0.000 2.352 73 H HA -0.168 4.383 4.556 -0.009 0.000 0.299 73 H C 2.153 177.349 175.328 -0.221 0.000 1.097 73 H CA 1.244 57.174 56.048 -0.197 0.000 1.311 73 H CB -0.115 29.578 29.762 -0.115 0.000 1.377 73 H HN 0.353 nan 8.280 nan 0.000 0.504 74 E N -0.113 120.006 120.200 -0.135 0.000 2.209 74 E HA -0.142 4.202 4.350 -0.009 0.000 0.196 74 E C 0.667 177.103 176.600 -0.273 0.000 0.993 74 E CA 1.095 57.382 56.400 -0.190 0.000 0.819 74 E CB -0.035 29.543 29.700 -0.203 0.000 0.745 74 E HN 0.558 nan 8.360 nan 0.000 0.477 75 N N -0.250 118.205 118.700 -0.408 0.000 2.235 75 N HA 0.126 4.860 4.740 -0.009 0.000 0.231 75 N C -0.561 174.733 175.510 -0.360 0.000 1.177 75 N CA -0.116 52.638 53.050 -0.493 0.000 0.874 75 N CB 0.496 38.400 38.487 -0.971 0.000 1.097 75 N HN 0.053 nan 8.380 nan 0.000 0.518 76 N N -0.025 118.533 118.700 -0.237 0.000 2.693 76 N HA -0.176 4.559 4.740 -0.009 0.000 0.249 76 N C -1.234 174.205 175.510 -0.118 0.000 1.119 76 N CA 0.066 53.021 53.050 -0.159 0.000 0.717 76 N CB -0.456 37.950 38.487 -0.136 0.000 1.071 76 N HN -0.053 nan 8.380 nan 0.000 0.555 77 V N 0.331 120.161 119.914 -0.141 0.000 2.406 77 V HA 0.211 4.325 4.120 -0.009 0.000 0.272 77 V C 1.143 177.242 176.094 0.008 0.000 1.043 77 V CA 0.364 62.615 62.300 -0.083 0.000 0.915 77 V CB 1.446 33.175 31.823 -0.157 0.000 0.988 77 V HN 0.255 nan 8.190 nan 0.000 0.466 78 T N 4.010 118.578 114.554 0.024 0.000 3.040 78 T HA 0.161 4.506 4.350 -0.009 0.000 0.266 78 T C 1.555 176.272 174.700 0.027 0.000 1.005 78 T CA 0.364 62.502 62.100 0.063 0.000 0.906 78 T CB -0.150 68.733 68.868 0.025 0.000 1.082 78 T HN 0.617 nan 8.240 nan 0.000 0.531 79 I N -2.022 118.546 120.570 -0.003 0.000 2.335 79 I HA -0.007 4.158 4.170 -0.009 0.000 0.251 79 I C 1.705 177.751 176.117 -0.119 0.000 1.129 79 I CA 1.318 62.559 61.300 -0.098 0.000 1.402 79 I CB -0.479 37.419 38.000 -0.170 0.000 1.069 79 I HN 0.240 nan 8.210 nan 0.000 0.424 80 W N 1.703 123.049 121.300 0.078 0.000 3.290 80 W HA 0.093 4.748 4.660 -0.009 0.000 0.287 80 W C 1.652 178.292 176.519 0.202 0.000 1.288 80 W CA -0.041 57.457 57.345 0.255 0.000 1.725 80 W CB -0.146 29.390 29.460 0.128 0.000 1.103 80 W HN 0.094 nan 8.180 nan 0.000 0.670 81 D N 0.460 120.987 120.400 0.211 0.000 2.104 81 D HA -0.285 4.350 4.640 -0.009 0.000 0.194 81 D C 1.840 178.165 176.300 0.043 0.000 0.994 81 D CA 1.727 55.800 54.000 0.123 0.000 0.830 81 D CB -0.472 40.382 40.800 0.090 0.000 0.959 81 D HN 0.268 nan 8.370 nan 0.000 0.452 82 E N -0.728 119.388 120.200 -0.140 0.000 2.208 82 E HA -0.227 4.117 4.350 -0.009 0.000 0.202 82 E C 1.236 177.609 176.600 -0.379 0.000 1.014 82 E CA 1.167 57.324 56.400 -0.404 0.000 0.819 82 E CB -0.044 29.143 29.700 -0.856 0.000 0.735 82 E HN 0.456 nan 8.360 nan 0.000 0.469 83 W N -0.308 121.084 121.300 0.153 0.000 2.907 83 W HA 0.401 5.056 4.660 -0.010 0.000 0.271 83 W C 0.688 177.316 176.519 0.181 0.000 1.253 83 W CA 0.146 57.614 57.345 0.204 0.000 1.501 83 W CB -0.051 29.636 29.460 0.379 0.000 1.047 83 W HN -0.009 nan 8.180 nan 0.000 0.610 84 A N 2.005 125.040 122.820 0.359 0.000 2.340 84 A HA 0.292 4.606 4.320 -0.009 0.000 0.268 84 A C 0.075 177.753 177.584 0.156 0.000 1.100 84 A CA -0.216 51.969 52.037 0.246 0.000 0.803 84 A CB 0.194 19.309 19.000 0.192 0.000 1.043 84 A HN 0.155 nan 8.150 nan 0.000 0.488 85 D N 0.765 121.239 120.400 0.124 0.000 2.414 85 D HA 0.212 4.846 4.640 -0.009 0.000 0.251 85 D C 0.688 177.032 176.300 0.074 0.000 1.252 85 D CA -0.024 54.028 54.000 0.087 0.000 0.999 85 D CB 0.194 41.036 40.800 0.070 0.000 1.093 85 D HN 0.492 nan 8.370 nan 0.000 0.515 86 E N -0.228 120.006 120.200 0.057 0.000 2.086 86 E HA -0.257 4.087 4.350 -0.009 0.000 0.200 86 E C 1.024 177.655 176.600 0.053 0.000 1.012 86 E CA 2.090 58.520 56.400 0.049 0.000 0.812 86 E CB -0.722 29.000 29.700 0.037 0.000 0.743 86 E HN 0.587 nan 8.360 nan 0.000 0.453 87 N N -0.506 118.224 118.700 0.049 0.000 2.370 87 N HA 0.230 4.965 4.740 -0.009 0.000 0.198 87 N C 0.639 176.183 175.510 0.055 0.000 1.156 87 N CA 0.593 53.672 53.050 0.047 0.000 0.839 87 N CB 0.966 39.475 38.487 0.037 0.000 0.989 87 N HN 0.299 nan 8.380 nan 0.000 0.468 88 G N -0.043 108.796 108.800 0.065 0.000 2.159 88 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.256 88 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.256 88 G C -0.743 174.204 174.900 0.078 0.000 0.977 88 G CA -0.136 45.003 45.100 0.064 0.000 0.652 88 G HN 0.315 nan 8.290 nan 0.000 0.531 89 D N -0.282 120.160 120.400 0.070 0.000 2.302 89 D HA 0.479 5.114 4.640 -0.009 0.000 0.248 89 D C 1.348 177.692 176.300 0.074 0.000 1.094 89 D CA -0.230 53.805 54.000 0.057 0.000 0.897 89 D CB 1.455 42.272 40.800 0.029 0.000 1.200 89 D HN 0.146 nan 8.370 nan 0.000 0.429 90 L N 1.060 122.312 121.223 0.047 0.000 2.766 90 L HA 0.248 4.582 4.340 -0.009 0.000 0.242 90 L C 1.158 178.004 176.870 -0.040 0.000 1.136 90 L CA 0.016 54.878 54.840 0.037 0.000 0.933 90 L CB 0.057 42.113 42.059 -0.005 0.000 1.241 90 L HN 0.658 nan 8.230 nan 0.000 0.522 91 G N 1.438 110.203 108.800 -0.057 0.000 2.760 91 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.246 91 G HA3 -0.191 3.764 3.960 -0.009 0.000 0.246 91 G C -2.490 172.317 174.900 -0.155 0.000 1.359 91 G CA -0.557 44.485 45.100 -0.096 0.000 0.861 91 G HN 0.024 nan 8.290 nan 0.000 0.541 92 P HA 0.292 nan 4.420 nan 0.000 0.232 92 P C 1.008 178.135 177.300 -0.289 0.000 1.738 92 P CA 0.598 63.568 63.100 -0.217 0.000 0.948 92 P CB -0.479 31.098 31.700 -0.204 0.000 1.943 93 V N -1.589 118.122 119.914 -0.339 0.000 3.653 93 V HA 0.082 4.196 4.120 -0.009 0.000 0.282 93 V C 1.608 177.404 176.094 -0.496 0.000 0.993 93 V CA -0.255 61.753 62.300 -0.488 0.000 0.986 93 V CB -0.989 30.511 31.823 -0.538 0.000 1.249 93 V HN 0.054 nan 8.190 nan 0.000 0.423 94 Y N 1.440 121.441 120.300 -0.499 0.000 2.003 94 Y HA -0.231 4.314 4.550 -0.009 0.000 0.261 94 Y C 2.777 178.166 175.900 -0.851 0.000 1.211 94 Y CA 2.743 60.367 58.100 -0.794 0.000 1.098 94 Y CB -1.749 35.865 38.460 -1.410 0.000 0.925 94 Y HN 0.764 nan 8.280 nan 0.000 0.498 95 G N -0.575 107.885 108.800 -0.567 0.000 2.476 95 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.218 95 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.218 95 G C 1.633 176.426 174.900 -0.179 0.000 1.164 95 G CA 1.513 46.390 45.100 -0.372 0.000 0.768 95 G HN 0.356 nan 8.290 nan 0.000 0.560 96 K N 0.259 120.524 120.400 -0.225 0.000 2.001 96 K HA -0.149 4.165 4.320 -0.009 0.000 0.214 96 K C 2.590 179.189 176.600 -0.003 0.000 1.050 96 K CA 1.748 57.959 56.287 -0.125 0.000 0.934 96 K CB -0.407 31.985 32.500 -0.181 0.000 0.718 96 K HN 0.224 nan 8.250 nan 0.000 0.443 97 Q N -0.622 119.187 119.800 0.014 0.000 2.124 97 Q HA -0.151 4.183 4.340 -0.009 0.000 0.202 97 Q C 2.097 178.364 176.000 0.445 0.000 0.977 97 Q CA 1.418 57.350 55.803 0.216 0.000 0.850 97 Q CB -0.532 28.335 28.738 0.215 0.000 0.901 97 Q HN 0.447 nan 8.270 nan 0.000 0.429 98 W N 1.189 122.570 121.300 0.135 0.000 2.355 98 W HA -0.101 4.553 4.660 -0.010 0.000 0.309 98 W C 2.061 178.646 176.519 0.111 0.000 1.206 98 W CA 0.869 58.299 57.345 0.142 0.000 1.284 98 W CB -0.264 29.277 29.460 0.135 0.000 1.145 98 W HN 0.134 nan 8.180 nan 0.000 0.502 99 R N -1.231 119.440 120.500 0.285 0.000 2.282 99 R HA 0.341 4.676 4.340 -0.009 0.000 0.195 99 R C 0.467 176.838 176.300 0.119 0.000 0.909 99 R CA 0.845 57.031 56.100 0.143 0.000 1.039 99 R CB -0.015 30.307 30.300 0.036 0.000 1.015 99 R HN 0.029 nan 8.270 nan 0.000 0.513 100 A N 0.283 123.202 122.820 0.164 0.000 3.339 100 A HA 0.101 4.415 4.320 -0.009 0.000 0.219 100 A C -0.916 176.848 177.584 0.299 0.000 0.974 100 A CA -0.662 51.503 52.037 0.213 0.000 1.050 100 A CB -0.187 18.871 19.000 0.097 0.000 1.271 100 A HN 0.321 nan 8.150 nan 0.000 0.565 101 W N 3.608 124.964 121.300 0.092 0.000 2.520 101 W HA 0.155 4.809 4.660 -0.009 0.000 0.337 101 W C -2.815 173.694 176.519 -0.017 0.000 1.406 101 W CA -0.757 56.615 57.345 0.045 0.000 1.318 101 W CB 0.593 30.073 29.460 0.034 0.000 1.338 101 W HN 0.321 nan 8.180 nan 0.000 0.570 102 P HA 0.060 nan 4.420 nan 0.000 0.287 102 P C 0.001 177.254 177.300 -0.078 0.000 1.281 102 P CA 0.111 63.075 63.100 -0.228 0.000 0.781 102 P CB 1.294 32.855 31.700 -0.232 0.000 0.903 103 T N 1.042 115.567 114.554 -0.049 0.000 2.874 103 T HA 0.342 4.687 4.350 -0.009 0.000 0.281 103 T C -1.344 173.347 174.700 -0.015 0.000 0.994 103 T CA -1.649 60.481 62.100 0.050 0.000 1.015 103 T CB -0.194 68.698 68.868 0.041 0.000 1.028 103 T HN 0.198 nan 8.240 nan 0.000 0.523 104 P HA -0.014 nan 4.420 nan 0.000 0.222 104 P C 0.831 178.123 177.300 -0.014 0.000 1.147 104 P CA 0.886 63.983 63.100 -0.005 0.000 0.790 104 P CB -0.066 31.641 31.700 0.012 0.000 0.780 105 D N -1.506 118.886 120.400 -0.012 0.000 2.336 105 D HA 0.115 4.750 4.640 -0.009 0.000 0.228 105 D C 1.217 177.504 176.300 -0.021 0.000 1.120 105 D CA 0.345 54.338 54.000 -0.012 0.000 0.839 105 D CB -0.423 40.376 40.800 -0.002 0.000 0.932 105 D HN 0.234 nan 8.370 nan 0.000 0.509 106 G N 0.823 109.593 108.800 -0.049 0.000 2.217 106 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.246 106 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.246 106 G C 0.518 175.365 174.900 -0.088 0.000 0.990 106 G CA -0.112 44.957 45.100 -0.051 0.000 0.627 106 G HN 0.436 nan 8.290 nan 0.000 0.522 107 R N -0.251 120.190 120.500 -0.099 0.000 2.726 107 R HA 0.610 4.945 4.340 -0.009 0.000 0.272 107 R C -0.334 175.802 176.300 -0.274 0.000 1.097 107 R CA -0.124 55.931 56.100 -0.074 0.000 1.198 107 R CB 0.245 30.539 30.300 -0.010 0.000 1.114 107 R HN 0.495 nan 8.270 nan 0.000 0.550 108 H N 0.064 119.175 119.070 0.068 0.000 2.840 108 H HA 0.313 4.864 4.556 -0.009 0.000 0.340 108 H C -0.863 174.526 175.328 0.101 0.000 1.004 108 H CA -0.518 55.582 56.048 0.087 0.000 1.288 108 H CB 1.099 30.888 29.762 0.045 0.000 1.607 108 H HN 0.158 nan 8.280 nan 0.000 0.522 109 I N 2.354 123.052 120.570 0.214 0.000 2.321 109 I HA 0.072 4.237 4.170 -0.009 0.000 0.291 109 I C 0.265 176.473 176.117 0.151 0.000 0.998 109 I CA -0.725 60.656 61.300 0.135 0.000 1.227 109 I CB 1.230 39.254 38.000 0.039 0.000 1.368 109 I HN 0.667 nan 8.210 nan 0.000 0.466 110 D N 6.259 126.723 120.400 0.105 0.000 2.435 110 D HA 0.121 4.755 4.640 -0.009 0.000 0.230 110 D C 1.036 177.382 176.300 0.078 0.000 1.215 110 D CA 0.030 54.092 54.000 0.103 0.000 0.947 110 D CB 0.715 41.570 40.800 0.092 0.000 1.048 110 D HN 0.458 nan 8.370 nan 0.000 0.512 111 Q N 2.212 122.054 119.800 0.070 0.000 2.224 111 Q HA -0.098 4.237 4.340 -0.009 0.000 0.203 111 Q C 1.991 177.976 176.000 -0.025 0.000 0.970 111 Q CA 0.927 56.720 55.803 -0.017 0.000 0.865 111 Q CB 0.193 28.891 28.738 -0.066 0.000 0.922 111 Q HN 0.704 nan 8.270 nan 0.000 0.445 112 I N -2.501 118.104 120.570 0.058 0.000 2.716 112 I HA -0.028 4.137 4.170 -0.009 0.000 0.259 112 I C 1.802 177.977 176.117 0.097 0.000 1.172 112 I CA 0.944 62.282 61.300 0.063 0.000 1.478 112 I CB -0.051 38.044 38.000 0.159 0.000 1.104 112 I HN -0.166 nan 8.210 nan 0.000 0.439 113 T N 0.910 115.565 114.554 0.168 0.000 2.777 113 T HA -0.109 4.235 4.350 -0.009 0.000 0.266 113 T C 1.791 176.511 174.700 0.033 0.000 1.040 113 T CA 2.097 64.277 62.100 0.133 0.000 1.141 113 T CB -0.476 68.512 68.868 0.199 0.000 0.868 113 T HN 0.461 nan 8.240 nan 0.000 0.444 114 T N 2.013 116.577 114.554 0.015 0.000 2.607 114 T HA -0.134 4.211 4.350 -0.009 0.000 0.267 114 T C 2.125 176.795 174.700 -0.050 0.000 1.049 114 T CA 1.264 63.349 62.100 -0.025 0.000 1.162 114 T CB -0.764 68.076 68.868 -0.048 0.000 0.863 114 T HN 0.105 nan 8.240 nan 0.000 0.424 115 V N 1.064 120.937 119.914 -0.068 0.000 2.252 115 V HA -0.184 3.930 4.120 -0.009 0.000 0.249 115 V C 2.506 178.523 176.094 -0.128 0.000 1.056 115 V CA 1.680 63.922 62.300 -0.097 0.000 1.022 115 V CB -0.646 31.115 31.823 -0.103 0.000 0.641 115 V HN 0.323 nan 8.190 nan 0.000 0.445 116 L N 0.086 121.236 121.223 -0.122 0.000 2.012 116 L HA -0.205 4.130 4.340 -0.009 0.000 0.210 116 L C 2.105 178.922 176.870 -0.089 0.000 1.073 116 L CA 2.291 57.055 54.840 -0.125 0.000 0.748 116 L CB -1.123 40.866 42.059 -0.118 0.000 0.891 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 N N -1.011 117.654 118.700 -0.059 0.000 2.037 117 N HA -0.305 4.430 4.740 -0.009 0.000 0.196 117 N C 1.814 177.294 175.510 -0.050 0.000 1.034 117 N CA 1.609 54.632 53.050 -0.045 0.000 0.861 117 N CB -0.216 38.254 38.487 -0.029 0.000 1.039 117 N HN 0.495 nan 8.380 nan 0.000 0.427 118 Q N 0.513 120.279 119.800 -0.055 0.000 2.124 118 Q HA -0.040 4.294 4.340 -0.009 0.000 0.202 118 Q C 2.176 178.141 176.000 -0.059 0.000 0.977 118 Q CA 0.889 56.662 55.803 -0.051 0.000 0.850 118 Q CB 0.005 28.715 28.738 -0.046 0.000 0.901 118 Q HN 0.429 nan 8.270 nan 0.000 0.429 119 L N 0.557 121.730 121.223 -0.084 0.000 2.156 119 L HA -0.157 4.177 4.340 -0.009 0.000 0.208 119 L C 2.121 178.946 176.870 -0.076 0.000 1.095 119 L CA 0.918 55.703 54.840 -0.093 0.000 0.770 119 L CB -0.222 41.745 42.059 -0.154 0.000 0.914 119 L HN 0.212 nan 8.230 nan 0.000 0.439 120 K N -0.540 119.819 120.400 -0.069 0.000 2.128 120 K HA 0.038 4.353 4.320 -0.009 0.000 0.202 120 K C 1.356 177.929 176.600 -0.045 0.000 1.050 120 K CA 0.747 57.001 56.287 -0.055 0.000 0.966 120 K CB -0.232 32.237 32.500 -0.051 0.000 0.759 120 K HN 0.314 nan 8.250 nan 0.000 0.454 121 N N 1.029 119.704 118.700 -0.042 0.000 2.405 121 N HA -0.069 4.665 4.740 -0.009 0.000 0.175 121 N C -0.182 175.307 175.510 -0.034 0.000 1.051 121 N CA 0.788 53.818 53.050 -0.034 0.000 0.899 121 N CB 0.276 38.745 38.487 -0.029 0.000 1.000 121 N HN 0.189 nan 8.380 nan 0.000 0.451 122 D N 0.379 120.757 120.400 -0.037 0.000 2.735 122 D HA 0.172 4.806 4.640 -0.009 0.000 0.291 122 D C -1.911 174.364 176.300 -0.040 0.000 1.205 122 D CA -1.699 52.281 54.000 -0.035 0.000 0.777 122 D CB 0.930 41.713 40.800 -0.029 0.000 1.234 122 D HN -0.059 nan 8.370 nan 0.000 0.520 123 P HA -0.076 nan 4.420 nan 0.000 0.221 123 P C 0.361 177.614 177.300 -0.078 0.000 1.145 123 P CA 0.758 63.821 63.100 -0.062 0.000 0.795 123 P CB 0.547 32.207 31.700 -0.066 0.000 0.775 124 D N -0.689 119.670 120.400 -0.068 0.000 2.340 124 D HA 0.027 4.661 4.640 -0.009 0.000 0.220 124 D C 0.725 177.001 176.300 -0.040 0.000 1.039 124 D CA 0.287 54.242 54.000 -0.076 0.000 0.866 124 D CB -0.321 40.444 40.800 -0.057 0.000 0.913 124 D HN 0.064 nan 8.370 nan 0.000 0.523 125 S N -0.047 115.640 115.700 -0.022 0.000 2.558 125 S HA 0.042 4.506 4.470 -0.009 0.000 0.288 125 S C 1.126 175.746 174.600 0.035 0.000 1.318 125 S CA -0.178 58.023 58.200 0.002 0.000 1.056 125 S CB 0.623 63.821 63.200 -0.003 0.000 0.853 125 S HN 0.024 nan 8.310 nan 0.000 0.505 126 R N 2.226 122.752 120.500 0.042 0.000 2.388 126 R HA 0.255 4.589 4.340 -0.009 0.000 0.247 126 R C 0.856 177.187 176.300 0.051 0.000 0.931 126 R CA 0.229 56.371 56.100 0.070 0.000 1.082 126 R CB 0.200 30.537 30.300 0.062 0.000 1.135 126 R HN 0.468 nan 8.270 nan 0.000 0.525 127 R N 0.413 120.929 120.500 0.027 0.000 2.652 127 R HA 0.290 4.625 4.340 -0.009 0.000 0.372 127 R C -0.463 175.827 176.300 -0.017 0.000 1.104 127 R CA -0.126 55.975 56.100 0.001 0.000 1.072 127 R CB 0.585 30.876 30.300 -0.016 0.000 1.367 127 R HN 0.095 nan 8.270 nan 0.000 0.577 128 I N 2.157 122.738 120.570 0.019 0.000 2.241 128 I HA 0.251 4.416 4.170 -0.009 0.000 0.294 128 I C -0.262 175.855 176.117 0.001 0.000 1.145 128 I CA 0.178 61.498 61.300 0.034 0.000 1.261 128 I CB 0.165 38.234 38.000 0.115 0.000 1.475 128 I HN 0.005 nan 8.210 nan 0.000 0.533 129 I N 5.735 126.212 120.570 -0.154 0.000 2.582 129 I HA 0.429 4.593 4.170 -0.009 0.000 0.292 129 I C -0.705 175.099 176.117 -0.521 0.000 1.066 129 I CA -0.994 60.069 61.300 -0.396 0.000 1.053 129 I CB 2.755 40.514 38.000 -0.402 0.000 1.241 129 I HN 0.149 nan 8.210 nan 0.000 0.421 130 V N 4.584 123.986 119.914 -0.854 0.000 2.540 130 V HA 0.674 4.789 4.120 -0.009 0.000 0.302 130 V C -0.843 174.857 176.094 -0.657 0.000 1.035 130 V CA 0.023 61.867 62.300 -0.760 0.000 0.873 130 V CB 1.977 33.289 31.823 -0.851 0.000 0.992 130 V HN 0.751 nan 8.190 nan 0.000 0.428 131 S N 4.115 119.655 115.700 -0.267 0.000 2.482 131 S HA 0.809 5.273 4.470 -0.009 0.000 0.303 131 S C 0.636 175.532 174.600 0.493 0.000 1.091 131 S CA 0.065 58.327 58.200 0.104 0.000 1.057 131 S CB 1.825 65.110 63.200 0.143 0.000 1.031 131 S HN 1.522 nan 8.310 nan 0.000 0.485 132 A N 4.058 127.239 122.820 0.601 0.000 2.343 132 A HA 0.245 4.559 4.320 -0.009 0.000 0.223 132 A C 0.519 178.342 177.584 0.399 0.000 1.214 132 A CA -0.413 51.940 52.037 0.526 0.000 0.900 132 A CB 0.022 19.333 19.000 0.517 0.000 0.942 132 A HN 0.855 nan 8.150 nan 0.000 0.507 133 W N 2.248 123.755 121.300 0.344 0.000 1.836 133 W HA 0.194 4.848 4.660 -0.009 0.000 0.449 133 W C -0.298 176.354 176.519 0.221 0.000 0.787 133 W CA -0.383 57.101 57.345 0.232 0.000 1.729 133 W CB -0.451 29.161 29.460 0.254 0.000 1.802 133 W HN 0.404 nan 8.180 nan 0.000 0.257 134 N N 2.695 121.270 118.700 -0.209 0.000 2.602 134 N HA 0.065 4.800 4.740 -0.009 0.000 0.238 134 N C 1.116 176.353 175.510 -0.456 0.000 1.084 134 N CA -0.309 52.422 53.050 -0.531 0.000 0.952 134 N CB 0.813 38.694 38.487 -1.010 0.000 1.244 134 N HN 0.030 nan 8.380 nan 0.000 0.512 135 V N 3.061 122.811 119.914 -0.273 0.000 2.278 135 V HA -0.264 3.851 4.120 -0.009 0.000 0.251 135 V C 2.409 178.374 176.094 -0.214 0.000 1.062 135 V CA 2.281 64.442 62.300 -0.233 0.000 1.038 135 V CB -0.940 30.883 31.823 -0.000 0.000 0.646 135 V HN 0.815 nan 8.190 nan 0.000 0.447 136 G N -0.998 107.690 108.800 -0.188 0.000 2.498 136 G HA2 -0.188 3.767 3.960 -0.009 0.000 0.219 136 G HA3 -0.188 3.767 3.960 -0.009 0.000 0.219 136 G C 1.276 176.049 174.900 -0.212 0.000 1.119 136 G CA 0.737 45.734 45.100 -0.171 0.000 0.766 136 G HN 0.629 nan 8.290 nan 0.000 0.552 137 E N -0.727 119.297 120.200 -0.293 0.000 2.538 137 E HA 0.176 4.521 4.350 -0.009 0.000 0.207 137 E C 1.527 177.954 176.600 -0.289 0.000 1.002 137 E CA -0.493 55.740 56.400 -0.278 0.000 0.952 137 E CB 0.374 29.881 29.700 -0.323 0.000 1.031 137 E HN 0.170 nan 8.360 nan 0.000 0.476 138 L N 1.701 122.728 121.223 -0.328 0.000 2.083 138 L HA -0.169 4.166 4.340 -0.009 0.000 0.209 138 L C 1.677 178.413 176.870 -0.223 0.000 1.083 138 L CA 1.726 56.353 54.840 -0.354 0.000 0.752 138 L CB -0.350 41.453 42.059 -0.426 0.000 0.899 138 L HN 0.118 nan 8.230 nan 0.000 0.433 139 D N -0.342 119.959 120.400 -0.164 0.000 2.310 139 D HA -0.133 4.501 4.640 -0.009 0.000 0.212 139 D C 1.299 177.541 176.300 -0.097 0.000 0.965 139 D CA 0.692 54.629 54.000 -0.106 0.000 0.879 139 D CB 0.130 40.883 40.800 -0.079 0.000 0.921 139 D HN 0.319 nan 8.370 nan 0.000 0.510 140 K N 0.085 120.411 120.400 -0.123 0.000 2.374 140 K HA 0.213 4.528 4.320 -0.009 0.000 0.196 140 K C 0.922 177.455 176.600 -0.111 0.000 1.023 140 K CA -0.048 56.178 56.287 -0.101 0.000 1.103 140 K CB 0.268 32.704 32.500 -0.107 0.000 0.848 140 K HN 0.216 nan 8.250 nan 0.000 0.528 141 M N -0.170 119.344 119.600 -0.143 0.000 2.409 141 M HA 0.342 4.817 4.480 -0.009 0.000 0.329 141 M C 1.319 177.562 176.300 -0.095 0.000 1.180 141 M CA -0.415 54.789 55.300 -0.160 0.000 1.053 141 M CB 1.573 34.024 32.600 -0.248 0.000 1.586 141 M HN -0.019 nan 8.290 nan 0.000 0.461 142 A N 2.388 125.172 122.820 -0.060 0.000 1.892 142 A HA -0.023 4.291 4.320 -0.009 0.000 0.218 142 A C 0.526 178.117 177.584 0.010 0.000 1.188 142 A CA 1.629 53.690 52.037 0.041 0.000 0.631 142 A CB -0.451 18.631 19.000 0.136 0.000 0.822 142 A HN 0.647 nan 8.150 nan 0.000 0.447 143 L N -5.715 115.442 121.223 -0.110 0.000 2.415 143 L HA 0.873 5.207 4.340 -0.009 0.000 0.256 143 L C -0.153 176.626 176.870 -0.151 0.000 1.010 143 L CA -1.492 53.283 54.840 -0.107 0.000 0.826 143 L CB 0.570 42.505 42.059 -0.206 0.000 1.405 143 L HN 0.213 nan 8.230 nan 0.000 0.410 144 A N 0.534 123.306 122.820 -0.080 0.000 2.371 144 A HA 0.763 5.078 4.320 -0.009 0.000 0.257 144 A C -2.279 175.287 177.584 -0.031 0.000 1.089 144 A CA -1.200 50.765 52.037 -0.119 0.000 0.794 144 A CB -0.742 18.259 19.000 0.002 0.000 1.029 144 A HN 0.721 nan 8.150 nan 0.000 0.488 145 P HA 0.064 nan 4.420 nan 0.000 0.261 145 P C 0.220 177.729 177.300 0.349 0.000 1.183 145 P CA -0.038 63.069 63.100 0.011 0.000 0.761 145 P CB 0.282 32.087 31.700 0.175 0.000 0.785 146 C N 2.034 121.557 119.300 0.371 0.000 2.538 146 C HA -0.013 4.442 4.460 -0.009 0.000 0.281 146 C C 1.230 176.471 174.990 0.418 0.000 1.320 146 C CA 0.344 59.591 59.018 0.381 0.000 1.714 146 C CB -1.153 26.815 27.740 0.381 0.000 2.095 146 C HN 0.593 nan 8.230 nan 0.000 0.497 147 H N 0.145 119.511 119.070 0.494 0.000 2.761 147 H HA 0.551 5.102 4.556 -0.009 0.000 0.284 147 H C 0.402 176.087 175.328 0.595 0.000 1.105 147 H CA 0.230 56.522 56.048 0.407 0.000 1.352 147 H CB 0.572 30.546 29.762 0.354 0.000 1.423 147 H HN 0.274 nan 8.280 nan 0.000 0.464 148 A N 3.816 126.993 122.820 0.595 0.000 2.140 148 A HA 0.224 4.539 4.320 -0.009 0.000 0.209 148 A C -0.069 177.949 177.584 0.724 0.000 1.181 148 A CA 0.007 52.436 52.037 0.653 0.000 0.824 148 A CB 0.412 19.738 19.000 0.544 0.000 0.879 148 A HN 0.572 nan 8.150 nan 0.000 0.480 149 F N -0.064 120.179 119.950 0.488 0.000 2.639 149 F HA 0.507 5.028 4.527 -0.009 0.000 0.320 149 F C -1.698 174.333 175.800 0.385 0.000 1.128 149 F CA -1.771 56.442 58.000 0.355 0.000 1.037 149 F CB 1.084 40.196 39.000 0.187 0.000 1.288 149 F HN 0.214 nan 8.300 nan 0.000 0.463 150 F N 3.235 123.042 119.950 -0.238 0.000 2.668 150 F HA 0.705 5.227 4.527 -0.008 0.000 0.309 150 F C -1.760 173.814 175.800 -0.377 0.000 1.117 150 F CA -0.807 57.078 58.000 -0.191 0.000 0.951 150 F CB 1.964 40.874 39.000 -0.150 0.000 1.323 150 F HN 0.622 nan 8.300 nan 0.000 0.451 151 Q N 2.071 121.749 119.800 -0.203 0.000 2.315 151 Q HA 0.534 4.869 4.340 -0.009 0.000 0.273 151 Q C -2.221 173.606 176.000 -0.288 0.000 1.053 151 Q CA -0.643 55.023 55.803 -0.229 0.000 0.817 151 Q CB 2.405 31.129 28.738 -0.024 0.000 1.326 151 Q HN 0.717 nan 8.270 nan 0.000 0.423 152 F N 2.006 122.013 119.950 0.095 0.000 2.450 152 F HA 0.584 5.105 4.527 -0.010 0.000 0.328 152 F C -0.598 175.309 175.800 0.179 0.000 1.068 152 F CA -0.444 57.641 58.000 0.142 0.000 1.007 152 F CB 1.214 40.266 39.000 0.086 0.000 1.251 152 F HN 0.510 nan 8.300 nan 0.000 0.492 153 Y N 0.489 120.937 120.300 0.246 0.000 2.482 153 Y HA 0.647 5.191 4.550 -0.009 0.000 0.334 153 Y C -1.982 173.991 175.900 0.121 0.000 1.091 153 Y CA -1.119 57.061 58.100 0.133 0.000 1.027 153 Y CB 1.486 40.000 38.460 0.089 0.000 1.306 153 Y HN 0.339 nan 8.280 nan 0.000 0.446 154 V N 4.961 124.671 119.914 -0.339 0.000 2.487 154 V HA 0.952 5.067 4.120 -0.009 0.000 0.298 154 V C -0.747 175.046 176.094 -0.501 0.000 1.028 154 V CA -0.220 61.924 62.300 -0.260 0.000 0.860 154 V CB 1.259 32.995 31.823 -0.145 0.000 0.991 154 V HN 0.964 nan 8.190 nan 0.000 0.427 155 A N 2.840 125.490 122.820 -0.284 0.000 2.488 155 A HA 0.707 5.021 4.320 -0.009 0.000 0.295 155 A C -0.376 177.181 177.584 -0.045 0.000 1.045 155 A CA -0.494 51.423 52.037 -0.201 0.000 0.703 155 A CB 1.082 20.028 19.000 -0.090 0.000 1.271 155 A HN 0.800 nan 8.150 nan 0.000 0.400 156 D N 1.474 121.852 120.400 -0.037 0.000 2.708 156 D HA -0.164 4.470 4.640 -0.009 0.000 0.236 156 D C 1.161 177.461 176.300 0.000 0.000 1.146 156 D CA 2.972 56.968 54.000 -0.006 0.000 0.662 156 D CB -1.192 39.619 40.800 0.018 0.000 1.059 156 D HN 2.188 nan 8.370 nan 0.000 0.428 157 G N -0.479 108.312 108.800 -0.015 0.000 2.198 157 G HA2 -0.345 3.610 3.960 -0.009 0.000 0.260 157 G HA3 -0.345 3.610 3.960 -0.009 0.000 0.260 157 G C 0.026 174.933 174.900 0.011 0.000 1.025 157 G CA 0.605 45.701 45.100 -0.006 0.000 0.769 157 G HN 0.367 nan 8.290 nan 0.000 0.507 158 K N -0.346 120.068 120.400 0.022 0.000 2.463 158 K HA 0.505 4.819 4.320 -0.009 0.000 0.255 158 K C -0.586 176.058 176.600 0.075 0.000 0.942 158 K CA -1.094 55.226 56.287 0.055 0.000 0.814 158 K CB 2.372 34.919 32.500 0.079 0.000 1.122 158 K HN 0.181 nan 8.250 nan 0.000 0.425 159 L N 2.218 123.491 121.223 0.083 0.000 2.281 159 L HA 0.258 4.593 4.340 -0.009 0.000 0.285 159 L C -0.440 176.559 176.870 0.216 0.000 1.074 159 L CA 0.522 55.444 54.840 0.137 0.000 0.817 159 L CB 0.806 42.919 42.059 0.091 0.000 1.168 159 L HN 0.511 nan 8.230 nan 0.000 0.434 160 S N 3.516 119.399 115.700 0.306 0.000 2.664 160 S HA 0.711 5.175 4.470 -0.009 0.000 0.304 160 S C -1.159 173.640 174.600 0.332 0.000 1.099 160 S CA -0.662 57.719 58.200 0.302 0.000 1.003 160 S CB 1.708 65.066 63.200 0.263 0.000 1.092 160 S HN 0.827 nan 8.310 nan 0.000 0.525 161 C N 1.741 121.193 119.300 0.254 0.000 2.701 161 C HA 0.666 5.121 4.460 -0.009 0.000 0.336 161 C C -1.144 173.908 174.990 0.103 0.000 1.123 161 C CA -0.334 58.750 59.018 0.109 0.000 1.326 161 C CB 0.885 28.715 27.740 0.150 0.000 1.833 161 C HN 0.996 nan 8.230 nan 0.000 0.473 162 Q N 4.809 124.603 119.800 -0.010 0.000 2.316 162 Q HA 0.680 5.014 4.340 -0.009 0.000 0.264 162 Q C -1.597 174.397 176.000 -0.009 0.000 0.987 162 Q CA -0.574 55.189 55.803 -0.066 0.000 0.852 162 Q CB 1.603 30.302 28.738 -0.065 0.000 1.287 162 Q HN 0.886 nan 8.270 nan 0.000 0.448 163 L N 4.817 125.974 121.223 -0.110 0.000 2.334 163 L HA 0.489 4.824 4.340 -0.009 0.000 0.276 163 L C -1.799 174.969 176.870 -0.170 0.000 1.014 163 L CA -0.789 53.985 54.840 -0.109 0.000 0.815 163 L CB 1.419 43.328 42.059 -0.251 0.000 1.268 163 L HN 0.877 nan 8.230 nan 0.000 0.428 164 Y N 3.764 124.019 120.300 -0.074 0.000 2.356 164 Y HA 0.344 4.889 4.550 -0.008 0.000 0.334 164 Y C -0.353 175.483 175.900 -0.106 0.000 0.958 164 Y CA -0.541 57.468 58.100 -0.151 0.000 1.196 164 Y CB 1.302 39.733 38.460 -0.050 0.000 1.137 164 Y HN 0.620 nan 8.280 nan 0.000 0.485 165 Q N 5.461 124.817 119.800 -0.741 0.000 2.372 165 Q HA 0.305 4.639 4.340 -0.009 0.000 0.259 165 Q C 0.635 176.369 176.000 -0.442 0.000 0.993 165 Q CA -0.541 55.047 55.803 -0.358 0.000 0.854 165 Q CB 0.847 29.406 28.738 -0.298 0.000 1.231 165 Q HN 0.858 nan 8.270 nan 0.000 0.462 166 R N 1.402 121.854 120.500 -0.080 0.000 2.115 166 R HA 0.090 4.424 4.340 -0.009 0.000 0.230 166 R C 0.177 176.546 176.300 0.115 0.000 1.111 166 R CA 0.781 56.912 56.100 0.050 0.000 0.976 166 R CB 0.153 30.541 30.300 0.146 0.000 0.870 166 R HN 0.359 nan 8.270 nan 0.000 0.445 167 S N -0.632 115.169 115.700 0.168 0.000 2.614 167 S HA 0.442 4.907 4.470 -0.009 0.000 0.275 167 S C -1.681 173.057 174.600 0.229 0.000 1.161 167 S CA -0.803 57.547 58.200 0.251 0.000 0.969 167 S CB 1.832 65.223 63.200 0.318 0.000 1.059 167 S HN 0.354 nan 8.310 nan 0.000 0.482 168 C N 3.869 123.231 119.300 0.103 0.000 2.609 168 C HA 0.701 5.155 4.460 -0.009 0.000 0.313 168 C C -1.265 173.523 174.990 -0.335 0.000 1.175 168 C CA -0.557 58.504 59.018 0.072 0.000 1.434 168 C CB 1.289 29.216 27.740 0.312 0.000 2.005 168 C HN 0.976 nan 8.230 nan 0.000 0.471 169 D N 3.584 123.948 120.400 -0.061 0.000 2.359 169 D HA 0.261 4.896 4.640 -0.009 0.000 0.230 169 D C 0.880 177.270 176.300 0.150 0.000 1.118 169 D CA -0.160 53.879 54.000 0.065 0.000 0.844 169 D CB 1.508 42.574 40.800 0.444 0.000 1.059 169 D HN 0.346 nan 8.370 nan 0.000 0.493 170 V N 4.371 124.354 119.914 0.115 0.000 2.490 170 V HA -0.160 3.954 4.120 -0.009 0.000 0.250 170 V C 1.835 178.107 176.094 0.297 0.000 1.061 170 V CA 1.342 63.735 62.300 0.154 0.000 1.064 170 V CB -0.770 31.069 31.823 0.026 0.000 0.670 170 V HN 0.579 nan 8.190 nan 0.000 0.461 171 F N -0.280 119.810 119.950 0.234 0.000 2.074 171 F HA -0.055 4.465 4.527 -0.011 0.000 0.290 171 F C 2.003 177.921 175.800 0.196 0.000 1.118 171 F CA 1.667 59.811 58.000 0.240 0.000 1.199 171 F CB -0.174 38.971 39.000 0.243 0.000 1.012 171 F HN 0.019 nan 8.300 nan 0.000 0.472 172 L N 0.025 121.469 121.223 0.369 0.000 2.095 172 L HA 0.133 4.468 4.340 -0.009 0.000 0.204 172 L C 2.455 179.395 176.870 0.116 0.000 1.080 172 L CA 1.969 56.928 54.840 0.197 0.000 0.759 172 L CB -1.231 40.970 42.059 0.238 0.000 0.914 172 L HN 0.282 nan 8.230 nan 0.000 0.439 173 G N -1.292 107.604 108.800 0.161 0.000 2.417 173 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.212 173 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.212 173 G C 1.504 176.492 174.900 0.146 0.000 1.187 173 G CA 0.567 45.752 45.100 0.141 0.000 0.804 173 G HN 0.263 nan 8.290 nan 0.000 0.534 174 L N 2.129 123.418 121.223 0.109 0.000 2.013 174 L HA 0.003 4.338 4.340 -0.009 0.000 0.212 174 L C 0.159 176.950 176.870 -0.131 0.000 1.073 174 L CA 2.037 56.883 54.840 0.010 0.000 0.753 174 L CB -1.034 41.016 42.059 -0.015 0.000 0.890 174 L HN 0.116 nan 8.230 nan 0.000 0.432 175 P HA -0.249 nan 4.420 nan 0.000 0.215 175 P C 1.860 179.065 177.300 -0.159 0.000 1.157 175 P CA 1.580 64.466 63.100 -0.357 0.000 0.868 175 P CB -0.363 31.097 31.700 -0.400 0.000 0.788 176 F N 1.208 121.072 119.950 -0.143 0.000 2.095 176 F HA -0.208 4.313 4.527 -0.010 0.000 0.298 176 F C 1.897 177.673 175.800 -0.039 0.000 1.104 176 F CA 1.796 59.757 58.000 -0.066 0.000 1.232 176 F CB -0.944 38.052 39.000 -0.007 0.000 0.987 176 F HN -0.165 nan 8.300 nan 0.000 0.475 177 N N 0.366 119.258 118.700 0.319 0.000 2.270 177 N HA -0.073 4.661 4.740 -0.009 0.000 0.181 177 N C 1.951 177.556 175.510 0.158 0.000 1.016 177 N CA 1.322 54.552 53.050 0.300 0.000 0.870 177 N CB -0.313 38.393 38.487 0.366 0.000 0.979 177 N HN 0.348 nan 8.380 nan 0.000 0.431 178 I N 0.357 120.922 120.570 -0.008 0.000 2.252 178 I HA -0.199 3.966 4.170 -0.009 0.000 0.245 178 I C 2.123 178.030 176.117 -0.350 0.000 1.102 178 I CA 0.977 62.203 61.300 -0.124 0.000 1.385 178 I CB -0.172 37.591 38.000 -0.395 0.000 1.064 178 I HN 0.068 nan 8.210 nan 0.000 0.414 179 A N -0.542 122.038 122.820 -0.399 0.000 1.930 179 A HA -0.198 4.117 4.320 -0.009 0.000 0.217 179 A C 2.447 179.851 177.584 -0.300 0.000 1.175 179 A CA 1.879 53.636 52.037 -0.467 0.000 0.627 179 A CB -0.745 18.042 19.000 -0.355 0.000 0.815 179 A HN 0.374 nan 8.150 nan 0.000 0.443 180 S N -1.471 114.053 115.700 -0.292 0.000 2.359 180 S HA -0.218 4.247 4.470 -0.009 0.000 0.223 180 S C 1.870 176.259 174.600 -0.352 0.000 1.039 180 S CA 1.855 59.881 58.200 -0.289 0.000 1.042 180 S CB -0.519 62.557 63.200 -0.208 0.000 0.915 180 S HN 0.630 nan 8.310 nan 0.000 0.439 181 Y N 1.205 121.268 120.300 -0.395 0.000 2.373 181 Y HA 0.194 4.738 4.550 -0.010 0.000 0.293 181 Y C 2.543 178.065 175.900 -0.629 0.000 1.129 181 Y CA 0.659 58.422 58.100 -0.563 0.000 1.226 181 Y CB -0.454 37.492 38.460 -0.858 0.000 1.000 181 Y HN 0.381 nan 8.280 nan 0.000 0.549 182 A N -0.403 122.119 122.820 -0.496 0.000 1.898 182 A HA -0.151 4.163 4.320 -0.009 0.000 0.216 182 A C 2.083 179.748 177.584 0.134 0.000 1.181 182 A CA 1.213 53.088 52.037 -0.270 0.000 0.620 182 A CB -0.936 17.834 19.000 -0.383 0.000 0.819 182 A HN 0.378 nan 8.150 nan 0.000 0.442 183 L N -0.266 121.027 121.223 0.118 0.000 2.013 183 L HA -0.175 4.160 4.340 -0.009 0.000 0.212 183 L C 2.345 179.203 176.870 -0.021 0.000 1.073 183 L CA 1.705 56.572 54.840 0.045 0.000 0.753 183 L CB -0.477 41.464 42.059 -0.197 0.000 0.890 183 L HN 0.448 nan 8.230 nan 0.000 0.432 184 L N -1.468 119.689 121.223 -0.109 0.000 2.046 184 L HA -0.196 4.138 4.340 -0.009 0.000 0.208 184 L C 2.421 179.307 176.870 0.026 0.000 1.077 184 L CA 1.425 56.217 54.840 -0.079 0.000 0.747 184 L CB -0.257 41.705 42.059 -0.162 0.000 0.896 184 L HN 0.142 nan 8.230 nan 0.000 0.432 185 V N -0.561 119.383 119.914 0.049 0.000 2.407 185 V HA -0.311 3.803 4.120 -0.009 0.000 0.248 185 V C 2.493 178.585 176.094 -0.003 0.000 1.055 185 V CA 1.579 63.936 62.300 0.095 0.000 1.049 185 V CB -0.857 30.994 31.823 0.048 0.000 0.662 185 V HN 0.506 nan 8.190 nan 0.000 0.455 186 H N -0.915 118.184 119.070 0.049 0.000 2.363 186 H HA -0.039 4.512 4.556 -0.009 0.000 0.301 186 H C 2.375 177.704 175.328 0.002 0.000 1.074 186 H CA 1.852 57.928 56.048 0.046 0.000 1.354 186 H CB -0.128 29.673 29.762 0.065 0.000 1.397 186 H HN 0.382 nan 8.280 nan 0.000 0.516 187 M N -0.257 119.356 119.600 0.022 0.000 2.067 187 M HA -0.192 4.282 4.480 -0.009 0.000 0.260 187 M C 2.513 178.784 176.300 -0.048 0.000 1.069 187 M CA 1.411 56.617 55.300 -0.158 0.000 1.117 187 M CB -0.173 32.172 32.600 -0.425 0.000 1.334 187 M HN 0.113 nan 8.290 nan 0.000 0.407 188 M N 0.146 119.707 119.600 -0.064 0.000 2.088 188 M HA -0.225 4.249 4.480 -0.009 0.000 0.256 188 M C 2.491 178.745 176.300 -0.077 0.000 1.071 188 M CA 2.272 57.505 55.300 -0.112 0.000 1.097 188 M CB -1.461 31.015 32.600 -0.206 0.000 1.315 188 M HN 0.425 nan 8.290 nan 0.000 0.406 189 A N -0.818 121.984 122.820 -0.030 0.000 1.930 189 A HA -0.212 4.103 4.320 -0.009 0.000 0.217 189 A C 2.109 179.703 177.584 0.017 0.000 1.175 189 A CA 1.795 53.826 52.037 -0.010 0.000 0.627 189 A CB -0.804 18.202 19.000 0.008 0.000 0.815 189 A HN 0.648 nan 8.150 nan 0.000 0.443 190 Q N -0.970 118.864 119.800 0.056 0.000 2.124 190 Q HA -0.202 4.133 4.340 -0.009 0.000 0.202 190 Q C 1.883 177.913 176.000 0.050 0.000 0.977 190 Q CA 1.429 57.276 55.803 0.073 0.000 0.850 190 Q CB -0.094 28.728 28.738 0.139 0.000 0.901 190 Q HN 0.610 nan 8.270 nan 0.000 0.429 191 Q N -1.020 118.810 119.800 0.049 0.000 2.369 191 Q HA -0.054 4.281 4.340 -0.009 0.000 0.206 191 Q C 1.510 177.491 176.000 -0.031 0.000 0.963 191 Q CA 0.664 56.474 55.803 0.011 0.000 0.894 191 Q CB 0.252 28.990 28.738 0.001 0.000 0.965 191 Q HN 0.434 nan 8.270 nan 0.000 0.475 192 C N 0.317 119.594 119.300 -0.039 0.000 3.038 192 C HA 0.112 4.567 4.460 -0.009 0.000 0.279 192 C C 0.155 175.123 174.990 -0.036 0.000 1.276 192 C CA -0.522 58.465 59.018 -0.053 0.000 1.697 192 C CB -0.053 27.640 27.740 -0.078 0.000 2.032 192 C HN 0.478 nan 8.230 nan 0.000 0.636 193 D N 0.891 121.279 120.400 -0.020 0.000 2.835 193 D HA -0.139 4.496 4.640 -0.009 0.000 0.230 193 D C -0.367 175.928 176.300 -0.009 0.000 1.130 193 D CA 0.756 54.750 54.000 -0.011 0.000 0.738 193 D CB -1.204 39.586 40.800 -0.016 0.000 1.090 193 D HN 0.451 nan 8.370 nan 0.000 0.433 194 L N -0.020 121.199 121.223 -0.007 0.000 2.322 194 L HA 0.473 4.807 4.340 -0.009 0.000 0.269 194 L C 0.885 177.763 176.870 0.015 0.000 1.012 194 L CA -0.857 53.982 54.840 -0.002 0.000 0.815 194 L CB 1.714 43.766 42.059 -0.011 0.000 1.295 194 L HN -0.168 nan 8.230 nan 0.000 0.438 195 E N 0.023 120.236 120.200 0.022 0.000 2.345 195 E HA 0.323 4.668 4.350 -0.009 0.000 0.259 195 E C -0.917 175.703 176.600 0.034 0.000 1.117 195 E CA -0.547 55.874 56.400 0.035 0.000 0.913 195 E CB 1.453 31.176 29.700 0.038 0.000 1.057 195 E HN 0.346 nan 8.360 nan 0.000 0.432 196 V N 0.851 120.783 119.914 0.030 0.000 2.583 196 V HA 0.624 4.738 4.120 -0.009 0.000 0.287 196 V C 0.601 176.725 176.094 0.050 0.000 1.051 196 V CA 0.229 62.528 62.300 -0.001 0.000 1.010 196 V CB 0.947 32.697 31.823 -0.121 0.000 0.988 196 V HN 0.731 nan 8.190 nan 0.000 0.478 197 G N 3.016 111.865 108.800 0.081 0.000 3.157 197 G HA2 0.372 4.326 3.960 -0.009 0.000 0.206 197 G HA3 0.372 4.326 3.960 -0.009 0.000 0.206 197 G C -0.511 174.466 174.900 0.128 0.000 1.903 197 G CA -0.186 44.980 45.100 0.111 0.000 0.771 197 G HN 0.697 nan 8.290 nan 0.000 0.750 198 D N -0.555 119.939 120.400 0.157 0.000 2.340 198 D HA 0.481 5.116 4.640 -0.009 0.000 0.240 198 D C -1.642 174.812 176.300 0.255 0.000 1.001 198 D CA -0.295 53.808 54.000 0.172 0.000 0.888 198 D CB 2.659 43.520 40.800 0.100 0.000 1.310 198 D HN 0.046 nan 8.370 nan 0.000 0.474 199 F N 1.822 121.858 119.950 0.145 0.000 2.427 199 F HA 0.369 4.890 4.527 -0.010 0.000 0.348 199 F C -1.108 174.820 175.800 0.213 0.000 1.125 199 F CA -0.889 57.209 58.000 0.164 0.000 0.989 199 F CB 0.982 40.082 39.000 0.168 0.000 1.165 199 F HN -0.040 nan 8.300 nan 0.000 0.442 200 V N 6.702 126.355 119.914 -0.435 0.000 2.398 200 V HA 0.172 4.287 4.120 -0.009 0.000 0.286 200 V C -1.075 174.641 176.094 -0.631 0.000 1.026 200 V CA -0.716 61.349 62.300 -0.392 0.000 0.868 200 V CB 1.347 33.038 31.823 -0.219 0.000 0.982 200 V HN 0.817 nan 8.190 nan 0.000 0.443 201 W N 4.686 125.634 121.300 -0.588 0.000 2.376 201 W HA 0.628 5.284 4.660 -0.006 0.000 0.312 201 W C -0.147 176.222 176.519 -0.250 0.000 1.060 201 W CA -0.088 56.996 57.345 -0.435 0.000 1.221 201 W CB 1.517 30.861 29.460 -0.194 0.000 1.281 201 W HN 0.538 nan 8.180 nan 0.000 0.456 202 T N 4.724 118.811 114.554 -0.778 0.000 2.829 202 T HA 0.720 5.064 4.350 -0.009 0.000 0.280 202 T C -0.159 173.696 174.700 -1.408 0.000 0.999 202 T CA -0.469 61.175 62.100 -0.760 0.000 0.983 202 T CB 1.466 70.074 68.868 -0.432 0.000 0.968 202 T HN 0.582 nan 8.240 nan 0.000 0.446 203 G N 0.397 108.502 108.800 -1.157 0.000 2.574 203 G HA2 0.652 4.607 3.960 -0.009 0.000 0.299 203 G HA3 0.652 4.607 3.960 -0.009 0.000 0.299 203 G C 0.243 174.787 174.900 -0.594 0.000 1.298 203 G CA -0.453 44.021 45.100 -1.044 0.000 0.952 203 G HN 0.842 nan 8.290 nan 0.000 0.477 204 G N -0.756 107.773 108.800 -0.451 0.000 2.992 204 G HA2 0.262 4.216 3.960 -0.009 0.000 0.201 204 G HA3 0.262 4.216 3.960 -0.009 0.000 0.201 204 G C -0.293 174.723 174.900 0.194 0.000 2.057 204 G CA 0.074 45.056 45.100 -0.197 0.000 0.800 204 G HN 0.563 nan 8.290 nan 0.000 0.700 205 D N 1.673 122.293 120.400 0.367 0.000 2.383 205 D HA 0.261 4.895 4.640 -0.009 0.000 0.245 205 D C -0.448 176.037 176.300 0.310 0.000 1.263 205 D CA 0.126 54.361 54.000 0.391 0.000 0.936 205 D CB -0.054 40.944 40.800 0.330 0.000 1.053 205 D HN -0.035 nan 8.370 nan 0.000 0.507 206 T N 4.531 119.227 114.554 0.236 0.000 2.733 206 T HA 0.362 4.707 4.350 -0.009 0.000 0.294 206 T C -0.273 174.483 174.700 0.094 0.000 0.956 206 T CA -0.528 61.654 62.100 0.136 0.000 0.987 206 T CB 0.439 69.429 68.868 0.203 0.000 0.920 206 T HN 0.483 nan 8.240 nan 0.000 0.470 207 H N 0.949 120.064 119.070 0.076 0.000 2.895 207 H HA 0.729 5.280 4.556 -0.009 0.000 0.373 207 H C -1.382 173.945 175.328 -0.002 0.000 1.174 207 H CA -1.313 54.730 56.048 -0.010 0.000 1.144 207 H CB 0.859 30.557 29.762 -0.108 0.000 1.793 207 H HN 0.371 nan 8.280 nan 0.000 0.551 208 L N 2.626 123.914 121.223 0.107 0.000 2.307 208 L HA 0.350 4.684 4.340 -0.009 0.000 0.284 208 L C -0.772 176.106 176.870 0.013 0.000 1.023 208 L CA -0.926 53.981 54.840 0.112 0.000 0.810 208 L CB 0.886 42.982 42.059 0.062 0.000 1.231 208 L HN 0.647 nan 8.230 nan 0.000 0.423 209 Y N 0.835 121.086 120.300 -0.081 0.000 2.346 209 Y HA -0.059 4.485 4.550 -0.010 0.000 0.330 209 Y C 1.723 177.488 175.900 -0.225 0.000 1.178 209 Y CA 0.212 58.172 58.100 -0.232 0.000 1.331 209 Y CB 1.383 39.543 38.460 -0.500 0.000 1.253 209 Y HN 0.720 nan 8.280 nan 0.000 0.529 210 S N 0.286 115.978 115.700 -0.013 0.000 2.442 210 S HA -0.200 4.265 4.470 -0.009 0.000 0.236 210 S C 1.033 175.634 174.600 0.001 0.000 1.007 210 S CA 1.197 59.392 58.200 -0.008 0.000 0.965 210 S CB -0.350 62.848 63.200 -0.004 0.000 0.773 210 S HN 0.843 nan 8.310 nan 0.000 0.504 211 N N 0.619 119.312 118.700 -0.011 0.000 2.313 211 N HA -0.013 4.722 4.740 -0.009 0.000 0.207 211 N C -0.189 175.394 175.510 0.121 0.000 1.141 211 N CA 0.017 53.086 53.050 0.032 0.000 0.830 211 N CB -0.410 38.097 38.487 0.032 0.000 1.008 211 N HN 0.416 nan 8.380 nan 0.000 0.481 212 H N -0.219 118.801 119.070 -0.083 0.000 2.581 212 H HA 0.327 4.878 4.556 -0.008 0.000 0.275 212 H C 1.320 176.500 175.328 -0.246 0.000 1.126 212 H CA -0.548 55.341 56.048 -0.265 0.000 1.097 212 H CB 0.629 30.185 29.762 -0.344 0.000 1.626 212 H HN 0.054 nan 8.280 nan 0.000 0.565 213 M N 0.164 119.760 119.600 -0.007 0.000 2.132 213 M HA -0.091 4.383 4.480 -0.009 0.000 0.263 213 M C 1.089 177.410 176.300 0.035 0.000 1.065 213 M CA 1.213 56.509 55.300 -0.007 0.000 1.122 213 M CB -0.313 32.336 32.600 0.082 0.000 1.365 213 M HN 0.196 nan 8.290 nan 0.000 0.411 214 D N -0.257 120.175 120.400 0.054 0.000 2.178 214 D HA -0.131 4.503 4.640 -0.009 0.000 0.202 214 D C 2.071 178.388 176.300 0.028 0.000 0.974 214 D CA 0.969 55.026 54.000 0.095 0.000 0.841 214 D CB -0.219 40.608 40.800 0.046 0.000 0.953 214 D HN 0.403 nan 8.370 nan 0.000 0.478 215 Q N 0.027 119.757 119.800 -0.116 0.000 2.123 215 Q HA -0.081 4.253 4.340 -0.009 0.000 0.199 215 Q C 2.312 178.295 176.000 -0.029 0.000 0.966 215 Q CA 1.818 57.522 55.803 -0.164 0.000 0.845 215 Q CB -0.298 28.081 28.738 -0.600 0.000 0.907 215 Q HN 0.422 nan 8.270 nan 0.000 0.439 216 T N -2.718 111.765 114.554 -0.118 0.000 2.857 216 T HA -0.149 4.195 4.350 -0.009 0.000 0.266 216 T C 1.373 176.020 174.700 -0.089 0.000 1.048 216 T CA 1.378 63.486 62.100 0.014 0.000 1.139 216 T CB -0.442 68.372 68.868 -0.091 0.000 0.874 216 T HN 0.337 nan 8.240 nan 0.000 0.455 217 H N 0.722 119.814 119.070 0.037 0.000 2.319 217 H HA 0.130 4.680 4.556 -0.010 0.000 0.299 217 H C 2.305 177.651 175.328 0.030 0.000 1.092 217 H CA 1.593 57.655 56.048 0.023 0.000 1.302 217 H CB -0.268 29.499 29.762 0.009 0.000 1.373 217 H HN 0.155 nan 8.280 nan 0.000 0.497 218 L N 0.395 121.707 121.223 0.149 0.000 1.990 218 L HA -0.317 4.018 4.340 -0.009 0.000 0.213 218 L C 2.622 179.538 176.870 0.077 0.000 1.072 218 L CA 1.697 56.598 54.840 0.103 0.000 0.755 218 L CB -0.320 41.798 42.059 0.098 0.000 0.889 218 L HN 0.418 nan 8.230 nan 0.000 0.432 219 Q N -0.807 119.053 119.800 0.101 0.000 2.119 219 Q HA -0.227 4.107 4.340 -0.009 0.000 0.201 219 Q C 2.020 178.024 176.000 0.007 0.000 0.972 219 Q CA 1.120 56.961 55.803 0.063 0.000 0.847 219 Q CB 0.028 28.852 28.738 0.143 0.000 0.903 219 Q HN 0.332 nan 8.270 nan 0.000 0.433 220 L N 0.372 121.603 121.223 0.014 0.000 2.633 220 L HA -0.034 4.301 4.340 -0.009 0.000 0.235 220 L C 1.510 178.386 176.870 0.009 0.000 1.163 220 L CA 1.281 56.118 54.840 -0.004 0.000 0.859 220 L CB -0.082 41.975 42.059 -0.002 0.000 0.973 220 L HN 0.068 nan 8.230 nan 0.000 0.451 221 S N -1.674 114.034 115.700 0.014 0.000 2.556 221 S HA 0.211 4.675 4.470 -0.009 0.000 0.216 221 S C 0.808 175.400 174.600 -0.014 0.000 0.970 221 S CA -0.220 57.989 58.200 0.015 0.000 0.912 221 S CB 0.256 63.477 63.200 0.036 0.000 0.790 221 S HN 0.261 nan 8.310 nan 0.000 0.504 222 R N 1.959 122.411 120.500 -0.079 0.000 2.407 222 R HA 0.310 4.645 4.340 -0.009 0.000 0.303 222 R C -0.390 175.831 176.300 -0.132 0.000 0.981 222 R CA -0.365 55.612 56.100 -0.205 0.000 0.905 222 R CB 0.729 30.744 30.300 -0.475 0.000 1.099 222 R HN 0.120 nan 8.270 nan 0.000 0.459 223 E N 4.588 124.780 120.200 -0.014 0.000 2.289 223 E HA 0.122 4.467 4.350 -0.009 0.000 0.278 223 E C -2.112 174.557 176.600 0.114 0.000 1.032 223 E CA -1.780 54.659 56.400 0.065 0.000 0.854 223 E CB 1.016 30.783 29.700 0.111 0.000 1.046 223 E HN 0.359 nan 8.360 nan 0.000 0.409 224 P HA 0.078 nan 4.420 nan 0.000 0.267 224 P C -0.179 177.204 177.300 0.138 0.000 1.209 224 P CA 0.018 63.188 63.100 0.117 0.000 0.763 224 P CB 0.605 32.361 31.700 0.094 0.000 0.816 225 R N 5.332 125.930 120.500 0.164 0.000 2.500 225 R HA 0.415 4.750 4.340 -0.009 0.000 0.275 225 R C -1.784 174.576 176.300 0.100 0.000 1.051 225 R CA -1.993 54.173 56.100 0.111 0.000 1.088 225 R CB -0.044 30.306 30.300 0.084 0.000 1.063 225 R HN 0.384 nan 8.270 nan 0.000 0.511 226 P HA -0.015 nan 4.420 nan 0.000 0.271 226 P C -0.708 176.664 177.300 0.121 0.000 1.233 226 P CA 0.080 63.234 63.100 0.089 0.000 0.789 226 P CB 0.579 32.320 31.700 0.069 0.000 0.951 227 L N 2.548 123.844 121.223 0.123 0.000 2.350 227 L HA 0.342 4.676 4.340 -0.009 0.000 0.275 227 L C -1.422 175.539 176.870 0.151 0.000 1.099 227 L CA -1.963 52.965 54.840 0.147 0.000 0.808 227 L CB 0.805 42.941 42.059 0.128 0.000 1.149 227 L HN 0.346 nan 8.230 nan 0.000 0.442 228 P HA 0.170 nan 4.420 nan 0.000 0.289 228 P C -1.482 175.875 177.300 0.095 0.000 1.299 228 P CA -0.611 62.568 63.100 0.132 0.000 0.766 228 P CB 0.732 32.498 31.700 0.111 0.000 1.226 229 K N 0.167 120.579 120.400 0.020 0.000 2.471 229 K HA 0.387 4.701 4.320 -0.009 0.000 0.252 229 K C -1.087 175.429 176.600 -0.141 0.000 0.938 229 K CA -0.796 55.483 56.287 -0.012 0.000 0.796 229 K CB 1.066 33.571 32.500 0.008 0.000 1.161 229 K HN 0.242 nan 8.250 nan 0.000 0.425 230 L N 6.032 127.101 121.223 -0.257 0.000 2.326 230 L HA 0.497 4.832 4.340 -0.009 0.000 0.278 230 L C -0.941 175.774 176.870 -0.258 0.000 1.092 230 L CA -0.514 54.065 54.840 -0.435 0.000 0.810 230 L CB 1.023 42.587 42.059 -0.825 0.000 1.153 230 L HN 0.893 nan 8.230 nan 0.000 0.439 231 I N 5.790 126.237 120.570 -0.206 0.000 2.466 231 I HA 0.439 4.603 4.170 -0.009 0.000 0.289 231 I C -0.874 175.162 176.117 -0.135 0.000 1.026 231 I CA -0.495 60.724 61.300 -0.136 0.000 1.078 231 I CB 1.536 39.473 38.000 -0.106 0.000 1.249 231 I HN 0.434 nan 8.210 nan 0.000 0.429 232 I N 7.635 128.136 120.570 -0.116 0.000 2.321 232 I HA 0.319 4.484 4.170 -0.009 0.000 0.291 232 I C 0.955 176.976 176.117 -0.160 0.000 0.998 232 I CA -0.606 60.587 61.300 -0.178 0.000 1.227 232 I CB 1.493 39.441 38.000 -0.088 0.000 1.368 232 I HN 0.743 nan 8.210 nan 0.000 0.466 233 K N 6.355 126.627 120.400 -0.213 0.000 2.418 233 K HA 0.096 4.411 4.320 -0.009 0.000 0.195 233 K C 0.649 177.154 176.600 -0.158 0.000 1.035 233 K CA 0.592 56.780 56.287 -0.166 0.000 1.003 233 K CB 0.499 32.892 32.500 -0.177 0.000 0.793 233 K HN 0.591 nan 8.250 nan 0.000 0.494 234 R N 0.359 120.742 120.500 -0.195 0.000 2.698 234 R HA 0.175 4.509 4.340 -0.009 0.000 0.275 234 R C -1.616 174.553 176.300 -0.220 0.000 1.001 234 R CA -0.772 55.211 56.100 -0.194 0.000 0.896 234 R CB 1.473 31.641 30.300 -0.221 0.000 1.218 234 R HN -0.220 nan 8.270 nan 0.000 0.462 235 K N 4.620 124.906 120.400 -0.191 0.000 2.354 235 K HA 0.337 4.651 4.320 -0.009 0.000 0.257 235 K C -2.400 174.033 176.600 -0.280 0.000 1.062 235 K CA -1.799 54.371 56.287 -0.196 0.000 0.971 235 K CB 1.332 33.769 32.500 -0.105 0.000 1.305 235 K HN 0.439 nan 8.250 nan 0.000 0.449 236 P HA 0.021 nan 4.420 nan 0.000 0.271 236 P C 0.417 177.562 177.300 -0.259 0.000 1.244 236 P CA -0.118 62.725 63.100 -0.429 0.000 0.793 236 P CB 0.630 31.907 31.700 -0.704 0.000 0.984 237 E N -0.323 119.773 120.200 -0.174 0.000 2.482 237 E HA -0.007 4.337 4.350 -0.009 0.000 0.196 237 E C 0.164 176.705 176.600 -0.099 0.000 1.047 237 E CA 0.320 56.655 56.400 -0.108 0.000 0.869 237 E CB 0.222 29.879 29.700 -0.072 0.000 0.836 237 E HN 0.463 nan 8.360 nan 0.000 0.520 238 S N -1.682 113.947 115.700 -0.119 0.000 2.683 238 S HA 0.103 4.567 4.470 -0.009 0.000 0.269 238 S C 0.125 174.680 174.600 -0.075 0.000 1.165 238 S CA -0.676 57.441 58.200 -0.138 0.000 0.840 238 S CB 0.348 63.448 63.200 -0.168 0.000 1.169 238 S HN 0.035 nan 8.310 nan 0.000 0.490 239 I N 0.248 120.698 120.570 -0.200 0.000 3.226 239 I HA 0.378 4.543 4.170 -0.009 0.000 0.277 239 I C 0.287 176.489 176.117 0.143 0.000 1.243 239 I CA 0.593 61.895 61.300 0.004 0.000 1.459 239 I CB -0.183 37.685 38.000 -0.219 0.000 1.093 239 I HN 0.581 nan 8.210 nan 0.000 0.453 240 F N -0.079 119.985 119.950 0.189 0.000 2.664 240 F HA 0.241 4.763 4.527 -0.009 0.000 0.301 240 F C 1.529 177.418 175.800 0.149 0.000 1.126 240 F CA -0.235 57.860 58.000 0.157 0.000 1.373 240 F CB -0.737 38.325 39.000 0.105 0.000 1.042 240 F HN 0.095 nan 8.300 nan 0.000 0.535 241 D N -1.743 118.811 120.400 0.258 0.000 2.474 241 D HA 0.012 4.646 4.640 -0.009 0.000 0.213 241 D C 0.233 176.580 176.300 0.077 0.000 1.120 241 D CA 0.149 54.224 54.000 0.125 0.000 0.836 241 D CB 0.401 41.193 40.800 -0.012 0.000 1.019 241 D HN 0.129 nan 8.370 nan 0.000 0.507 242 Y N 1.367 121.723 120.300 0.092 0.000 2.550 242 Y HA 0.106 4.651 4.550 -0.009 0.000 0.343 242 Y C 1.126 177.114 175.900 0.147 0.000 1.245 242 Y CA 0.432 58.584 58.100 0.087 0.000 1.462 242 Y CB 0.667 39.237 38.460 0.183 0.000 1.340 242 Y HN -0.415 nan 8.280 nan 0.000 0.604 243 R N 2.027 122.682 120.500 0.258 0.000 2.686 243 R HA 0.172 4.506 4.340 -0.009 0.000 0.283 243 R C 0.366 176.842 176.300 0.295 0.000 0.978 243 R CA -0.850 55.406 56.100 0.260 0.000 0.897 243 R CB 1.203 31.595 30.300 0.153 0.000 1.192 243 R HN 0.766 nan 8.270 nan 0.000 0.457 244 F N 3.149 123.228 119.950 0.214 0.000 2.053 244 F HA -0.370 4.151 4.527 -0.010 0.000 0.295 244 F C 2.308 178.199 175.800 0.151 0.000 1.102 244 F CA 2.383 60.468 58.000 0.143 0.000 1.225 244 F CB 0.302 39.320 39.000 0.031 0.000 0.961 244 F HN 0.630 nan 8.300 nan 0.000 0.495 245 E N -0.325 119.905 120.200 0.051 0.000 2.515 245 E HA -0.187 4.158 4.350 -0.009 0.000 0.201 245 E C 0.760 177.244 176.600 -0.194 0.000 1.071 245 E CA 1.121 57.465 56.400 -0.094 0.000 0.880 245 E CB -0.782 28.944 29.700 0.044 0.000 0.828 245 E HN 0.513 nan 8.360 nan 0.000 0.540 246 D N 0.028 120.246 120.400 -0.304 0.000 2.349 246 D HA 0.107 4.742 4.640 -0.009 0.000 0.224 246 D C -0.589 175.302 176.300 -0.681 0.000 1.029 246 D CA 0.325 54.025 54.000 -0.499 0.000 0.879 246 D CB -0.154 40.274 40.800 -0.620 0.000 0.906 246 D HN 0.152 nan 8.370 nan 0.000 0.528 247 F N 0.684 120.485 119.950 -0.247 0.000 2.540 247 F HA 0.380 4.902 4.527 -0.010 0.000 0.317 247 F C 0.495 176.105 175.800 -0.318 0.000 1.104 247 F CA -0.872 56.952 58.000 -0.293 0.000 0.913 247 F CB 2.003 40.780 39.000 -0.372 0.000 1.170 247 F HN -0.373 nan 8.300 nan 0.000 0.450 248 E N 3.258 123.383 120.200 -0.125 0.000 2.383 248 E HA 0.505 4.849 4.350 -0.009 0.000 0.275 248 E C -1.491 174.985 176.600 -0.207 0.000 0.918 248 E CA -0.887 55.418 56.400 -0.158 0.000 0.764 248 E CB 3.417 33.041 29.700 -0.127 0.000 1.252 248 E HN 0.277 nan 8.360 nan 0.000 0.449 249 I N 1.953 122.396 120.570 -0.212 0.000 2.418 249 I HA 0.213 4.377 4.170 -0.009 0.000 0.287 249 I C -0.334 175.710 176.117 -0.123 0.000 1.008 249 I CA -0.379 60.774 61.300 -0.245 0.000 1.104 249 I CB 1.655 39.458 38.000 -0.328 0.000 1.264 249 I HN 0.620 nan 8.210 nan 0.000 0.438 250 E N 4.533 124.680 120.200 -0.088 0.000 2.171 250 E HA 0.538 4.882 4.350 -0.009 0.000 0.271 250 E C 0.508 177.118 176.600 0.017 0.000 0.916 250 E CA -0.260 56.121 56.400 -0.031 0.000 0.774 250 E CB 1.440 31.114 29.700 -0.042 0.000 1.128 250 E HN 0.832 nan 8.360 nan 0.000 0.403 251 G N 3.526 112.354 108.800 0.046 0.000 2.132 251 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.228 251 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.228 251 G C -0.826 174.155 174.900 0.134 0.000 1.000 251 G CA 0.303 45.443 45.100 0.067 0.000 0.693 251 G HN 0.512 nan 8.290 nan 0.000 0.515 252 Y N 1.557 121.846 120.300 -0.018 0.000 2.367 252 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 252 Y C -0.600 175.290 175.900 -0.015 0.000 0.979 252 Y CA -1.791 56.303 58.100 -0.009 0.000 1.161 252 Y CB 1.471 39.920 38.460 -0.017 0.000 1.155 252 Y HN 0.070 nan 8.280 nan 0.000 0.503 253 D N 9.324 129.590 120.400 -0.223 0.000 2.408 253 D HA 0.289 4.924 4.640 -0.009 0.000 0.261 253 D C -2.966 173.079 176.300 -0.425 0.000 1.190 253 D CA -1.732 52.091 54.000 -0.295 0.000 0.910 253 D CB 1.707 42.416 40.800 -0.150 0.000 1.097 253 D HN 0.316 nan 8.370 nan 0.000 0.522 254 P HA 0.225 nan 4.420 nan 0.000 0.281 254 P C 0.088 177.270 177.300 -0.197 0.000 1.264 254 P CA -0.405 62.438 63.100 -0.428 0.000 0.824 254 P CB 1.555 32.910 31.700 -0.575 0.000 1.092 255 H N 0.011 119.011 119.070 -0.116 0.000 2.660 255 H HA 0.191 4.748 4.556 0.002 0.000 0.374 255 H C -1.781 173.526 175.328 -0.034 0.000 1.291 255 H CA -0.985 55.032 56.048 -0.051 0.000 1.437 255 H CB -0.393 29.362 29.762 -0.011 0.000 1.509 255 H HN 0.305 nan 8.280 nan 0.000 0.614 256 P HA -0.017 nan 4.420 nan 0.000 0.271 256 P C 0.114 177.464 177.300 0.084 0.000 1.244 256 P CA -0.163 62.982 63.100 0.076 0.000 0.793 256 P CB 0.237 31.977 31.700 0.067 0.000 0.984 257 G N 0.361 109.206 108.800 0.076 0.000 2.483 257 G HA2 0.420 4.374 3.960 -0.009 0.000 0.248 257 G HA3 0.420 4.374 3.960 -0.009 0.000 0.248 257 G C -0.593 174.357 174.900 0.084 0.000 1.248 257 G CA -0.384 44.761 45.100 0.075 0.000 0.838 257 G HN 0.366 nan 8.290 nan 0.000 0.566 258 I N 1.590 122.227 120.570 0.112 0.000 2.433 258 I HA 0.304 4.469 4.170 -0.009 0.000 0.292 258 I C -0.038 176.183 176.117 0.174 0.000 1.001 258 I CA -0.923 60.476 61.300 0.165 0.000 1.119 258 I CB 2.103 40.288 38.000 0.309 0.000 1.289 258 I HN 0.193 nan 8.210 nan 0.000 0.438 259 K N 4.498 124.959 120.400 0.103 0.000 2.098 259 K HA 0.829 5.143 4.320 -0.009 0.000 0.258 259 K C -0.697 175.910 176.600 0.012 0.000 0.973 259 K CA -0.615 55.710 56.287 0.063 0.000 0.898 259 K CB 2.280 34.791 32.500 0.018 0.000 1.057 259 K HN 0.719 nan 8.250 nan 0.000 0.447 260 A N 3.334 126.130 122.820 -0.040 0.000 2.408 260 A HA 0.532 4.847 4.320 -0.009 0.000 0.295 260 A C -2.528 174.967 177.584 -0.149 0.000 1.040 260 A CA -1.221 50.665 52.037 -0.251 0.000 0.707 260 A CB 1.235 19.835 19.000 -0.666 0.000 1.235 260 A HN 0.480 nan 8.150 nan 0.000 0.418 261 P HA 0.648 nan 4.420 nan 0.000 0.281 261 P C -0.656 176.677 177.300 0.056 0.000 1.281 261 P CA -0.364 62.733 63.100 -0.006 0.000 0.811 261 P CB 1.530 33.226 31.700 -0.006 0.000 1.154 262 V N -3.430 116.477 119.914 -0.010 0.000 2.709 262 V HA 0.793 4.908 4.120 -0.009 0.000 0.308 262 V C 0.119 176.175 176.094 -0.064 0.000 1.062 262 V CA -1.258 61.005 62.300 -0.062 0.000 0.901 262 V CB 0.864 32.621 31.823 -0.111 0.000 1.003 262 V HN 0.830 nan 8.190 nan 0.000 0.425 263 A N 3.541 126.318 122.820 -0.071 0.000 2.387 263 A HA 0.767 5.081 4.320 -0.009 0.000 0.251 263 A C -0.286 177.270 177.584 -0.046 0.000 1.113 263 A CA 0.206 52.219 52.037 -0.040 0.000 0.794 263 A CB 0.304 19.294 19.000 -0.017 0.000 1.069 263 A HN 1.202 nan 8.150 nan 0.000 0.506 264 I N 0.000 120.551 120.570 -0.031 0.000 2.984 264 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 264 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 264 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494