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 1tlc_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 0.000 176.391 176.300 0.151 0.000 1.140 1 M CA 0.000 55.381 55.300 0.135 0.000 0.988 1 M CB 0.000 32.712 32.600 0.187 0.000 1.302 2 K N 1.192 121.655 120.400 0.104 0.000 2.044 2 K HA -0.213 4.108 4.320 0.001 0.000 0.210 2 K C 1.283 177.918 176.600 0.059 0.000 1.049 2 K CA 2.718 59.043 56.287 0.064 0.000 0.927 2 K CB 0.130 32.649 32.500 0.032 0.000 0.713 2 K HN 0.608 nan 8.250 nan 0.000 0.443 3 Q N -0.711 119.124 119.800 0.060 0.000 2.061 3 Q HA -0.206 4.134 4.340 0.001 0.000 0.204 3 Q C 1.990 178.051 176.000 0.101 0.000 0.984 3 Q CA 2.141 57.956 55.803 0.020 0.000 0.846 3 Q CB -0.469 28.153 28.738 -0.192 0.000 0.902 3 Q HN 0.500 nan 8.270 nan 0.000 0.421 4 Y N 0.723 121.055 120.300 0.053 0.000 2.145 4 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 4 Y C 1.607 177.475 175.900 -0.052 0.000 1.145 4 Y CA 1.403 59.493 58.100 -0.017 0.000 1.148 4 Y CB -0.126 38.325 38.460 -0.015 0.000 0.981 4 Y HN 0.027 nan 8.280 nan 0.000 0.507 5 L N -0.076 121.089 121.223 -0.096 0.000 2.093 5 L HA -0.181 4.160 4.340 0.001 0.000 0.208 5 L C 2.275 179.055 176.870 -0.150 0.000 1.085 5 L CA 1.730 56.480 54.840 -0.149 0.000 0.755 5 L CB -0.596 41.448 42.059 -0.025 0.000 0.904 5 L HN 0.268 nan 8.230 nan 0.000 0.435 6 E N 0.162 120.307 120.200 -0.091 0.000 2.072 6 E HA -0.231 4.120 4.350 0.001 0.000 0.191 6 E C 2.077 178.603 176.600 -0.123 0.000 0.985 6 E CA 0.934 57.292 56.400 -0.070 0.000 0.801 6 E CB -0.165 29.525 29.700 -0.017 0.000 0.750 6 E HN 0.242 nan 8.360 nan 0.000 0.452 7 L N 0.996 122.107 121.223 -0.185 0.000 1.970 7 L HA -0.212 4.129 4.340 0.001 0.000 0.212 7 L C 2.199 178.883 176.870 -0.310 0.000 1.071 7 L CA 1.861 56.501 54.840 -0.332 0.000 0.751 7 L CB -0.484 41.357 42.059 -0.364 0.000 0.889 7 L HN 0.139 nan 8.230 nan 0.000 0.432 8 M N -1.074 118.307 119.600 -0.364 0.000 2.088 8 M HA -0.321 4.160 4.480 0.001 0.000 0.256 8 M C 2.402 178.589 176.300 -0.189 0.000 1.071 8 M CA 2.380 57.503 55.300 -0.294 0.000 1.097 8 M CB -0.675 31.726 32.600 -0.332 0.000 1.315 8 M HN 0.386 nan 8.290 nan 0.000 0.406 9 Q N 0.765 120.470 119.800 -0.157 0.000 2.135 9 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 9 Q C 1.880 177.836 176.000 -0.073 0.000 0.981 9 Q CA 1.837 57.584 55.803 -0.092 0.000 0.856 9 Q CB -0.210 28.490 28.738 -0.062 0.000 0.902 9 Q HN 0.421 nan 8.270 nan 0.000 0.425 10 K N -0.586 119.756 120.400 -0.097 0.000 2.103 10 K HA -0.094 4.226 4.320 0.001 0.000 0.204 10 K C 1.905 178.469 176.600 -0.061 0.000 1.052 10 K CA 1.269 57.513 56.287 -0.071 0.000 0.945 10 K CB -0.155 32.300 32.500 -0.075 0.000 0.722 10 K HN 0.255 nan 8.250 nan 0.000 0.443 11 V N 0.763 120.626 119.914 -0.084 0.000 2.379 11 V HA -0.161 3.959 4.120 0.001 0.000 0.245 11 V C 1.995 178.077 176.094 -0.019 0.000 1.044 11 V CA 1.273 63.547 62.300 -0.044 0.000 1.036 11 V CB -0.323 31.474 31.823 -0.043 0.000 0.664 11 V HN 0.297 nan 8.190 nan 0.000 0.453 12 L N 0.458 121.662 121.223 -0.031 0.000 2.042 12 L HA -0.157 4.183 4.340 0.001 0.000 0.210 12 L C 2.530 179.412 176.870 0.020 0.000 1.076 12 L CA 2.211 57.053 54.840 0.004 0.000 0.749 12 L CB -0.830 41.230 42.059 0.003 0.000 0.893 12 L HN 0.378 nan 8.230 nan 0.000 0.432 13 D N -0.520 119.886 120.400 0.009 0.000 2.183 13 D HA -0.094 4.547 4.640 0.001 0.000 0.205 13 D C 1.526 177.835 176.300 0.015 0.000 0.962 13 D CA 1.044 55.052 54.000 0.014 0.000 0.849 13 D CB 0.132 40.938 40.800 0.010 0.000 0.978 13 D HN 0.428 nan 8.370 nan 0.000 0.488 14 E N -0.023 120.185 120.200 0.013 0.000 2.601 14 E HA 0.252 4.603 4.350 0.001 0.000 0.219 14 E C 0.788 177.404 176.600 0.025 0.000 0.964 14 E CA -0.296 56.116 56.400 0.021 0.000 1.050 14 E CB 1.383 31.099 29.700 0.026 0.000 1.068 14 E HN 0.003 nan 8.360 nan 0.000 0.496 15 G N 0.835 109.648 108.800 0.021 0.000 2.539 15 G HA2 0.226 4.187 3.960 0.001 0.000 0.258 15 G HA3 0.226 4.187 3.960 0.001 0.000 0.258 15 G C -0.377 174.537 174.900 0.023 0.000 1.202 15 G CA -0.017 45.099 45.100 0.027 0.000 0.851 15 G HN -0.030 nan 8.290 nan 0.000 0.556 16 T N 0.125 114.693 114.554 0.023 0.000 2.855 16 T HA 0.338 4.688 4.350 0.001 0.000 0.281 16 T C -0.040 174.663 174.700 0.006 0.000 1.007 16 T CA -0.545 61.564 62.100 0.014 0.000 1.009 16 T CB 1.130 70.004 68.868 0.011 0.000 0.983 16 T HN 0.448 nan 8.240 nan 0.000 0.455 17 Q N 3.569 123.370 119.800 0.002 0.000 2.281 17 Q HA 0.208 4.548 4.340 0.001 0.000 0.267 17 Q C -0.315 175.677 176.000 -0.014 0.000 1.053 17 Q CA 0.446 56.247 55.803 -0.004 0.000 0.905 17 Q CB 0.609 29.348 28.738 0.001 0.000 1.195 17 Q HN 0.432 nan 8.270 nan 0.000 0.398 18 K N 2.437 122.820 120.400 -0.029 0.000 2.259 18 K HA 0.372 4.693 4.320 0.001 0.000 0.249 18 K C -0.504 176.072 176.600 -0.039 0.000 0.942 18 K CA -0.834 55.428 56.287 -0.041 0.000 0.816 18 K CB 1.346 33.809 32.500 -0.063 0.000 1.155 18 K HN 0.511 nan 8.250 nan 0.000 0.428 19 N N 1.985 120.669 118.700 -0.027 0.000 2.493 19 N HA 0.171 4.911 4.740 0.001 0.000 0.275 19 N C -0.916 174.584 175.510 -0.016 0.000 1.186 19 N CA 0.013 53.058 53.050 -0.010 0.000 0.978 19 N CB 1.069 39.556 38.487 -0.001 0.000 1.184 19 N HN 0.678 nan 8.380 nan 0.000 0.487 20 D N -1.481 118.927 120.400 0.014 0.000 2.596 20 D HA 0.123 4.764 4.640 0.001 0.000 0.262 20 D C 0.467 176.803 176.300 0.060 0.000 1.210 20 D CA -0.566 53.448 54.000 0.024 0.000 0.873 20 D CB 1.672 42.466 40.800 -0.009 0.000 1.408 20 D HN 0.377 nan 8.370 nan 0.000 0.441 21 R N -0.208 120.338 120.500 0.076 0.000 2.117 21 R HA -0.173 4.167 4.340 0.001 0.000 0.243 21 R C 1.806 178.161 176.300 0.093 0.000 1.143 21 R CA 2.537 58.689 56.100 0.087 0.000 0.968 21 R CB -0.674 29.692 30.300 0.109 0.000 0.863 21 R HN 0.661 nan 8.270 nan 0.000 0.444 22 T N -3.202 111.424 114.554 0.120 0.000 2.995 22 T HA 0.060 4.411 4.350 0.001 0.000 0.269 22 T C 1.431 176.170 174.700 0.065 0.000 1.091 22 T CA 1.149 63.309 62.100 0.101 0.000 1.128 22 T CB -0.087 68.851 68.868 0.116 0.000 0.891 22 T HN 0.516 nan 8.240 nan 0.000 0.492 23 G N 0.072 108.913 108.800 0.069 0.000 2.162 23 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 23 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 23 G C 0.897 175.830 174.900 0.055 0.000 0.976 23 G CA 0.796 45.926 45.100 0.050 0.000 0.655 23 G HN 0.576 nan 8.290 nan 0.000 0.533 24 T N -0.010 114.596 114.554 0.087 0.000 2.809 24 T HA 0.420 4.771 4.350 0.001 0.000 0.260 24 T C 1.609 176.381 174.700 0.119 0.000 1.039 24 T CA 1.870 64.027 62.100 0.096 0.000 1.141 24 T CB -0.183 68.725 68.868 0.066 0.000 0.869 24 T HN 2.209 nan 8.240 nan 0.000 0.437 25 G N 1.396 110.275 108.800 0.131 0.000 2.907 25 G HA2 0.165 4.125 3.960 0.001 0.000 0.686 25 G HA3 0.165 4.125 3.960 0.001 0.000 0.686 25 G C -0.238 174.689 174.900 0.046 0.000 1.115 25 G CA -0.519 44.617 45.100 0.059 0.000 0.760 25 G HN 0.748 nan 8.290 nan 0.000 0.620 26 T N -0.673 113.844 114.554 -0.063 0.000 2.864 26 T HA 0.819 5.170 4.350 0.001 0.000 0.289 26 T C -0.423 174.238 174.700 -0.064 0.000 1.082 26 T CA -1.030 60.981 62.100 -0.149 0.000 1.009 26 T CB 2.332 70.967 68.868 -0.389 0.000 1.234 26 T HN 1.216 nan 8.240 nan 0.000 0.526 27 L N 2.365 123.568 121.223 -0.033 0.000 2.325 27 L HA 0.691 5.032 4.340 0.001 0.000 0.281 27 L C -0.411 176.474 176.870 0.024 0.000 1.004 27 L CA -0.509 54.333 54.840 0.002 0.000 0.823 27 L CB 1.642 43.711 42.059 0.018 0.000 1.236 27 L HN 1.145 nan 8.230 nan 0.000 0.415 28 S N 5.099 120.817 115.700 0.030 0.000 2.564 28 S HA 0.746 5.217 4.470 0.001 0.000 0.274 28 S C -0.741 173.907 174.600 0.081 0.000 1.124 28 S CA -0.806 57.438 58.200 0.074 0.000 0.869 28 S CB 2.277 65.519 63.200 0.069 0.000 1.105 28 S HN 0.531 nan 8.310 nan 0.000 0.472 29 I N -0.916 119.719 120.570 0.109 0.000 3.023 29 I HA 0.828 4.999 4.170 0.001 0.000 0.312 29 I C -1.387 174.864 176.117 0.222 0.000 1.056 29 I CA -1.249 60.129 61.300 0.130 0.000 1.033 29 I CB 1.683 39.733 38.000 0.084 0.000 1.233 29 I HN 0.635 nan 8.210 nan 0.000 0.462 30 F N 2.276 122.252 119.950 0.043 0.000 2.499 30 F HA 0.729 5.257 4.527 0.001 0.000 0.333 30 F C 0.216 176.040 175.800 0.041 0.000 1.138 30 F CA -0.257 57.765 58.000 0.038 0.000 0.945 30 F CB 1.248 40.263 39.000 0.026 0.000 1.181 30 F HN 0.933 nan 8.300 nan 0.000 0.435 31 G N 4.104 112.648 108.800 -0.428 0.000 3.439 31 G HA2 0.089 4.050 3.960 0.001 0.000 0.684 31 G HA3 0.089 4.050 3.960 0.001 0.000 0.684 31 G C -1.710 173.137 174.900 -0.088 0.000 1.005 31 G CA -0.266 44.600 45.100 -0.390 0.000 0.837 31 G HN 1.301 nan 8.290 nan 0.000 0.470 32 H N 0.821 119.768 119.070 -0.205 0.000 3.037 32 H HA 0.800 5.357 4.556 0.001 0.000 0.355 32 H C -0.708 174.556 175.328 -0.107 0.000 1.263 32 H CA -0.337 55.669 56.048 -0.070 0.000 1.129 32 H CB 2.095 31.908 29.762 0.086 0.000 1.861 32 H HN 0.776 nan 8.280 nan 0.000 0.546 33 Q N 4.026 123.436 119.800 -0.650 0.000 2.309 33 Q HA 0.505 4.846 4.340 0.001 0.000 0.273 33 Q C -1.718 174.075 176.000 -0.345 0.000 1.040 33 Q CA -1.016 54.578 55.803 -0.348 0.000 0.834 33 Q CB 1.926 30.488 28.738 -0.293 0.000 1.345 33 Q HN 0.750 nan 8.270 nan 0.000 0.414 34 M N 1.402 120.964 119.600 -0.063 0.000 2.484 34 M HA 0.655 5.136 4.480 0.001 0.000 0.289 34 M C -1.689 174.479 176.300 -0.220 0.000 1.206 34 M CA -0.969 54.251 55.300 -0.133 0.000 0.892 34 M CB 2.773 35.363 32.600 -0.016 0.000 1.712 34 M HN 0.586 nan 8.290 nan 0.000 0.462 35 R N 2.003 122.268 120.500 -0.391 0.000 2.599 35 R HA 0.758 5.099 4.340 0.001 0.000 0.295 35 R C -2.258 173.753 176.300 -0.482 0.000 0.963 35 R CA -0.376 55.535 56.100 -0.314 0.000 0.883 35 R CB 1.585 31.770 30.300 -0.191 0.000 1.171 35 R HN 0.774 nan 8.270 nan 0.000 0.450 36 F N 2.732 122.701 119.950 0.031 0.000 2.496 36 F HA 0.294 4.822 4.527 0.001 0.000 0.341 36 F C 0.176 176.018 175.800 0.070 0.000 1.134 36 F CA -0.765 57.271 58.000 0.060 0.000 0.968 36 F CB 1.670 40.730 39.000 0.100 0.000 1.205 36 F HN 0.494 nan 8.300 nan 0.000 0.436 37 N N 4.468 123.263 118.700 0.159 0.000 2.405 37 N HA 0.153 4.894 4.740 0.001 0.000 0.260 37 N C 0.882 176.481 175.510 0.149 0.000 1.152 37 N CA -0.267 52.858 53.050 0.126 0.000 0.948 37 N CB 0.720 39.251 38.487 0.074 0.000 1.111 37 N HN 0.765 nan 8.380 nan 0.000 0.485 38 L N 2.749 124.061 121.223 0.148 0.000 2.353 38 L HA -0.170 4.171 4.340 0.001 0.000 0.220 38 L C 2.179 179.138 176.870 0.149 0.000 1.133 38 L CA 0.935 55.863 54.840 0.147 0.000 0.798 38 L CB -0.303 41.811 42.059 0.092 0.000 0.922 38 L HN 0.712 nan 8.230 nan 0.000 0.445 39 Q N -0.429 119.437 119.800 0.110 0.000 2.435 39 Q HA -0.127 4.213 4.340 0.001 0.000 0.207 39 Q C 1.165 177.227 176.000 0.103 0.000 0.956 39 Q CA 0.610 56.474 55.803 0.102 0.000 0.917 39 Q CB 0.217 28.999 28.738 0.072 0.000 0.997 39 Q HN 0.453 nan 8.270 nan 0.000 0.497 40 D N -0.564 119.900 120.400 0.106 0.000 2.289 40 D HA 0.108 4.749 4.640 0.001 0.000 0.207 40 D C 0.641 177.005 176.300 0.106 0.000 0.966 40 D CA 0.912 54.968 54.000 0.094 0.000 0.868 40 D CB 0.748 41.601 40.800 0.087 0.000 0.943 40 D HN 0.281 nan 8.370 nan 0.000 0.514 41 G N -0.281 108.600 108.800 0.134 0.000 2.350 41 G HA2 0.098 4.059 3.960 0.001 0.000 0.304 41 G HA3 0.098 4.059 3.960 0.001 0.000 0.304 41 G C -1.724 173.275 174.900 0.165 0.000 1.421 41 G CA -1.125 44.063 45.100 0.146 0.000 0.934 41 G HN -0.005 nan 8.290 nan 0.000 0.632 42 F N 2.986 122.939 119.950 0.006 0.000 2.445 42 F HA 0.556 5.084 4.527 0.001 0.000 0.359 42 F C -1.316 174.431 175.800 -0.089 0.000 1.101 42 F CA -2.252 55.714 58.000 -0.057 0.000 1.177 42 F CB 1.585 40.491 39.000 -0.156 0.000 1.110 42 F HN 0.171 nan 8.300 nan 0.000 0.522 43 P HA 0.030 nan 4.420 nan 0.000 0.231 43 P C -0.795 176.140 177.300 -0.608 0.000 1.756 43 P CA 0.061 62.836 63.100 -0.542 0.000 0.990 43 P CB 0.024 31.380 31.700 -0.574 0.000 1.973 44 L N 3.762 124.748 121.223 -0.396 0.000 2.272 44 L HA 0.230 4.571 4.340 0.001 0.000 0.289 44 L C 0.331 177.063 176.870 -0.230 0.000 1.032 44 L CA -0.960 53.660 54.840 -0.367 0.000 0.810 44 L CB 1.387 43.214 42.059 -0.387 0.000 1.205 44 L HN 0.036 nan 8.230 nan 0.000 0.422 45 V N 2.884 122.612 119.914 -0.310 0.000 2.720 45 V HA 0.153 4.274 4.120 0.001 0.000 0.307 45 V C 1.002 177.116 176.094 0.034 0.000 1.071 45 V CA 0.930 63.098 62.300 -0.220 0.000 1.199 45 V CB 0.386 31.926 31.823 -0.471 0.000 0.900 45 V HN 1.045 nan 8.190 nan 0.000 0.494 46 T N -0.222 114.370 114.554 0.064 0.000 3.010 46 T HA 0.036 4.387 4.350 0.001 0.000 0.257 46 T C 1.259 176.022 174.700 0.106 0.000 1.020 46 T CA 0.568 62.721 62.100 0.087 0.000 0.938 46 T CB -0.355 68.564 68.868 0.085 0.000 1.049 46 T HN 1.129 nan 8.240 nan 0.000 0.522 47 T N 0.340 114.937 114.554 0.072 0.000 3.148 47 T HA 0.247 4.598 4.350 0.001 0.000 0.253 47 T C 0.356 175.050 174.700 -0.010 0.000 1.134 47 T CA -0.288 61.820 62.100 0.013 0.000 1.051 47 T CB -0.605 68.229 68.868 -0.058 0.000 0.959 47 T HN 0.798 nan 8.240 nan 0.000 0.525 48 K N 0.064 120.463 120.400 -0.003 0.000 2.557 48 K HA 0.439 4.760 4.320 0.001 0.000 0.261 48 K C -1.105 175.465 176.600 -0.051 0.000 0.932 48 K CA -1.204 55.074 56.287 -0.015 0.000 0.829 48 K CB 1.576 34.056 32.500 -0.033 0.000 1.358 48 K HN 0.050 nan 8.250 nan 0.000 0.430 49 R N 2.136 122.602 120.500 -0.057 0.000 2.401 49 R HA 0.275 4.616 4.340 0.001 0.000 0.299 49 R C -1.148 175.047 176.300 -0.176 0.000 1.064 49 R CA -0.152 55.889 56.100 -0.099 0.000 1.000 49 R CB 0.380 30.611 30.300 -0.115 0.000 0.973 49 R HN 0.714 nan 8.270 nan 0.000 0.438 50 C N 3.767 122.950 119.300 -0.195 0.000 2.493 50 C HA 0.453 4.914 4.460 0.001 0.000 0.326 50 C C -0.624 174.058 174.990 -0.514 0.000 1.200 50 C CA -0.778 57.998 59.018 -0.403 0.000 1.739 50 C CB 1.316 28.727 27.740 -0.548 0.000 2.300 50 C HN 0.790 nan 8.230 nan 0.000 0.500 51 H N 2.698 121.776 119.070 0.014 0.000 2.597 51 H HA 0.154 4.711 4.556 0.001 0.000 0.303 51 H C 0.678 176.025 175.328 0.033 0.000 1.057 51 H CA -0.239 55.851 56.048 0.070 0.000 1.261 51 H CB 1.239 31.083 29.762 0.136 0.000 1.397 51 H HN 0.619 nan 8.280 nan 0.000 0.461 52 L N 4.200 125.433 121.223 0.017 0.000 2.127 52 L HA -0.160 4.181 4.340 0.001 0.000 0.211 52 L C 2.647 179.595 176.870 0.131 0.000 1.089 52 L CA 1.491 56.312 54.840 -0.032 0.000 0.757 52 L CB -0.349 41.607 42.059 -0.173 0.000 0.899 52 L HN 0.478 nan 8.230 nan 0.000 0.434 53 R N -0.514 120.148 120.500 0.269 0.000 2.105 53 R HA -0.165 4.176 4.340 0.001 0.000 0.239 53 R C 2.197 178.634 176.300 0.229 0.000 1.135 53 R CA 1.876 58.190 56.100 0.357 0.000 0.967 53 R CB -0.523 29.886 30.300 0.182 0.000 0.861 53 R HN 0.660 nan 8.270 nan 0.000 0.442 54 S N -0.211 115.630 115.700 0.234 0.000 2.470 54 S HA 0.010 4.481 4.470 0.001 0.000 0.225 54 S C 2.121 176.838 174.600 0.194 0.000 1.006 54 S CA 0.393 58.711 58.200 0.197 0.000 0.934 54 S CB -0.247 63.045 63.200 0.154 0.000 0.778 54 S HN 0.364 nan 8.310 nan 0.000 0.517 55 I N 1.295 121.999 120.570 0.223 0.000 2.315 55 I HA -0.102 4.068 4.170 0.001 0.000 0.248 55 I C 2.244 178.374 176.117 0.021 0.000 1.117 55 I CA 1.167 62.559 61.300 0.152 0.000 1.404 55 I CB -0.355 37.684 38.000 0.066 0.000 1.071 55 I HN 0.287 nan 8.210 nan 0.000 0.419 56 I N -0.142 120.412 120.570 -0.027 0.000 2.202 56 I HA -0.302 3.869 4.170 0.001 0.000 0.242 56 I C 2.609 178.690 176.117 -0.061 0.000 1.091 56 I CA 1.299 62.526 61.300 -0.123 0.000 1.368 56 I CB -0.671 37.246 38.000 -0.139 0.000 1.058 56 I HN 0.267 nan 8.210 nan 0.000 0.410 57 H N 0.338 119.501 119.070 0.157 0.000 2.387 57 H HA -0.164 4.392 4.556 0.002 0.000 0.299 57 H C 2.098 177.518 175.328 0.154 0.000 1.090 57 H CA 1.520 57.685 56.048 0.196 0.000 1.332 57 H CB -0.162 29.600 29.762 -0.000 0.000 1.386 57 H HN 0.458 nan 8.280 nan 0.000 0.516 58 E N 0.660 120.915 120.200 0.092 0.000 2.072 58 E HA -0.115 4.236 4.350 0.001 0.000 0.191 58 E C 2.327 178.737 176.600 -0.316 0.000 0.985 58 E CA 0.247 56.573 56.400 -0.122 0.000 0.801 58 E CB 0.046 29.656 29.700 -0.151 0.000 0.750 58 E HN 0.279 nan 8.360 nan 0.000 0.452 59 L N 0.649 121.775 121.223 -0.160 0.000 2.093 59 L HA -0.161 4.180 4.340 0.001 0.000 0.208 59 L C 2.297 179.221 176.870 0.090 0.000 1.085 59 L CA 0.706 55.522 54.840 -0.041 0.000 0.755 59 L CB -0.192 41.874 42.059 0.012 0.000 0.904 59 L HN 0.277 nan 8.230 nan 0.000 0.435 60 L N -1.032 120.273 121.223 0.136 0.000 2.083 60 L HA -0.238 4.103 4.340 0.001 0.000 0.209 60 L C 2.110 179.051 176.870 0.118 0.000 1.083 60 L CA 1.767 56.722 54.840 0.192 0.000 0.752 60 L CB -1.198 41.027 42.059 0.276 0.000 0.899 60 L HN 0.436 nan 8.230 nan 0.000 0.433 61 W N -0.306 120.894 121.300 -0.166 0.000 2.354 61 W HA -0.253 4.407 4.660 -0.000 0.000 0.315 61 W C 2.393 178.836 176.519 -0.128 0.000 1.206 61 W CA 1.427 58.611 57.345 -0.268 0.000 1.290 61 W CB -0.538 28.793 29.460 -0.215 0.000 1.152 61 W HN 0.100 nan 8.180 nan 0.000 0.489 62 F N 0.511 120.380 119.950 -0.136 0.000 2.102 62 F HA -0.178 4.349 4.527 0.001 0.000 0.298 62 F C 2.305 178.023 175.800 -0.137 0.000 1.105 62 F CA 1.434 59.162 58.000 -0.453 0.000 1.239 62 F CB -1.622 36.926 39.000 -0.753 0.000 0.991 62 F HN -0.154 nan 8.300 nan 0.000 0.474 63 L N -0.622 120.790 121.223 0.316 0.000 2.275 63 L HA -0.163 4.178 4.340 0.001 0.000 0.215 63 L C 2.210 179.290 176.870 0.350 0.000 1.119 63 L CA 0.740 55.870 54.840 0.484 0.000 0.790 63 L CB -0.543 41.819 42.059 0.504 0.000 0.919 63 L HN 0.125 nan 8.230 nan 0.000 0.443 64 Q N -0.128 119.744 119.800 0.118 0.000 2.424 64 Q HA 0.077 4.418 4.340 0.001 0.000 0.204 64 Q C 1.628 177.573 176.000 -0.091 0.000 0.933 64 Q CA 0.860 56.657 55.803 -0.010 0.000 0.929 64 Q CB 0.424 29.107 28.738 -0.091 0.000 1.037 64 Q HN 0.531 nan 8.270 nan 0.000 0.511 65 G N 1.571 110.308 108.800 -0.106 0.000 2.136 65 G HA2 -0.229 3.732 3.960 0.001 0.000 0.242 65 G HA3 -0.229 3.732 3.960 0.001 0.000 0.242 65 G C -0.223 174.522 174.900 -0.258 0.000 0.989 65 G CA 0.298 45.316 45.100 -0.138 0.000 0.682 65 G HN 0.337 nan 8.290 nan 0.000 0.522 66 D N 0.414 120.566 120.400 -0.414 0.000 2.302 66 D HA 0.585 5.226 4.640 0.001 0.000 0.248 66 D C 1.505 177.354 176.300 -0.752 0.000 1.094 66 D CA 0.678 54.398 54.000 -0.466 0.000 0.897 66 D CB 1.036 41.631 40.800 -0.342 0.000 1.200 66 D HN 0.352 nan 8.370 nan 0.000 0.429 67 T N -0.032 114.292 114.554 -0.384 0.000 3.275 67 T HA 0.203 4.553 4.350 0.001 0.000 0.298 67 T C 0.232 174.955 174.700 0.038 0.000 0.988 67 T CA -0.741 61.180 62.100 -0.299 0.000 0.936 67 T CB -0.209 68.513 68.868 -0.243 0.000 1.159 67 T HN 0.249 nan 8.240 nan 0.000 0.519 68 N N 1.659 120.477 118.700 0.198 0.000 2.362 68 N HA 0.344 5.085 4.740 0.001 0.000 0.298 68 N C 1.141 176.864 175.510 0.355 0.000 1.048 68 N CA -0.572 52.613 53.050 0.225 0.000 0.858 68 N CB 2.041 40.609 38.487 0.136 0.000 1.218 68 N HN 0.408 nan 8.380 nan 0.000 0.488 69 I N 1.076 121.724 120.570 0.129 0.000 2.830 69 I HA 0.022 4.192 4.170 0.001 0.000 0.263 69 I C 1.737 177.743 176.117 -0.185 0.000 1.230 69 I CA 0.593 61.810 61.300 -0.138 0.000 1.480 69 I CB -0.108 37.734 38.000 -0.263 0.000 1.095 69 I HN 0.402 nan 8.210 nan 0.000 0.455 70 A N 2.043 124.871 122.820 0.013 0.000 1.869 70 A HA -0.340 3.981 4.320 0.001 0.000 0.218 70 A C 2.355 179.986 177.584 0.078 0.000 1.203 70 A CA 2.416 54.508 52.037 0.093 0.000 0.638 70 A CB -1.520 17.555 19.000 0.126 0.000 0.831 70 A HN 0.718 nan 8.150 nan 0.000 0.450 71 Y N 0.333 120.625 120.300 -0.012 0.000 2.224 71 Y HA -0.161 4.389 4.550 0.001 0.000 0.289 71 Y C 2.021 177.805 175.900 -0.192 0.000 1.146 71 Y CA 1.787 59.863 58.100 -0.041 0.000 1.182 71 Y CB -0.235 38.273 38.460 0.081 0.000 0.983 71 Y HN 0.230 nan 8.280 nan 0.000 0.524 72 L N -0.890 120.173 121.223 -0.266 0.000 2.046 72 L HA -0.274 4.067 4.340 0.001 0.000 0.208 72 L C 2.495 179.174 176.870 -0.318 0.000 1.077 72 L CA 1.525 56.086 54.840 -0.464 0.000 0.747 72 L CB -0.823 40.812 42.059 -0.706 0.000 0.896 72 L HN 0.335 nan 8.230 nan 0.000 0.432 73 H N 0.570 119.497 119.070 -0.238 0.000 2.293 73 H HA -0.162 4.394 4.556 0.000 0.000 0.300 73 H C 2.131 177.324 175.328 -0.226 0.000 1.082 73 H CA 1.498 57.436 56.048 -0.183 0.000 1.308 73 H CB -0.216 29.481 29.762 -0.109 0.000 1.375 73 H HN 0.383 nan 8.280 nan 0.000 0.495 74 E N 0.041 120.180 120.200 -0.102 0.000 2.273 74 E HA -0.173 4.178 4.350 0.001 0.000 0.198 74 E C 0.777 177.189 176.600 -0.315 0.000 1.002 74 E CA 1.344 57.632 56.400 -0.188 0.000 0.828 74 E CB -0.119 29.479 29.700 -0.170 0.000 0.747 74 E HN 0.560 nan 8.360 nan 0.000 0.491 75 N N 0.081 118.509 118.700 -0.455 0.000 2.200 75 N HA 0.109 4.850 4.740 0.001 0.000 0.224 75 N C -0.805 174.469 175.510 -0.394 0.000 1.179 75 N CA -0.164 52.533 53.050 -0.588 0.000 0.877 75 N CB 0.699 38.469 38.487 -1.195 0.000 1.072 75 N HN -0.010 nan 8.380 nan 0.000 0.519 76 N N 0.005 118.557 118.700 -0.247 0.000 2.783 76 N HA -0.132 4.609 4.740 0.001 0.000 0.247 76 N C -1.213 174.223 175.510 -0.124 0.000 1.089 76 N CA 0.454 53.413 53.050 -0.153 0.000 0.690 76 N CB -1.278 37.124 38.487 -0.141 0.000 0.991 76 N HN 0.020 nan 8.380 nan 0.000 0.552 77 V N 1.137 120.966 119.914 -0.141 0.000 2.328 77 V HA 0.343 4.464 4.120 0.001 0.000 0.278 77 V C 1.443 177.489 176.094 -0.080 0.000 1.021 77 V CA 0.211 62.435 62.300 -0.126 0.000 0.838 77 V CB 1.442 33.169 31.823 -0.161 0.000 0.999 77 V HN 0.438 nan 8.190 nan 0.000 0.447 78 T N 0.779 115.310 114.554 -0.039 0.000 3.040 78 T HA 0.122 4.473 4.350 0.001 0.000 0.266 78 T C 1.489 176.206 174.700 0.028 0.000 1.005 78 T CA 0.071 62.183 62.100 0.021 0.000 0.906 78 T CB 0.024 68.923 68.868 0.052 0.000 1.082 78 T HN 0.318 nan 8.240 nan 0.000 0.531 79 I N 0.543 121.091 120.570 -0.037 0.000 2.335 79 I HA 0.056 4.227 4.170 0.001 0.000 0.251 79 I C 1.413 177.575 176.117 0.075 0.000 1.129 79 I CA 1.028 62.290 61.300 -0.064 0.000 1.402 79 I CB -0.335 37.490 38.000 -0.292 0.000 1.069 79 I HN 0.405 nan 8.210 nan 0.000 0.424 80 W N 0.308 121.667 121.300 0.099 0.000 3.003 80 W HA -0.002 4.658 4.660 0.001 0.000 0.257 80 W C 2.059 178.716 176.519 0.231 0.000 1.308 80 W CA 0.076 57.552 57.345 0.219 0.000 1.529 80 W CB -0.165 29.305 29.460 0.017 0.000 1.115 80 W HN 0.060 nan 8.180 nan 0.000 0.659 81 D N 0.924 121.496 120.400 0.287 0.000 2.157 81 D HA -0.242 4.399 4.640 0.001 0.000 0.191 81 D C 1.821 178.205 176.300 0.140 0.000 1.004 81 D CA 1.720 55.820 54.000 0.167 0.000 0.854 81 D CB -0.434 40.444 40.800 0.131 0.000 0.936 81 D HN 0.270 nan 8.370 nan 0.000 0.446 82 E N -0.510 119.718 120.200 0.048 0.000 2.268 82 E HA -0.144 4.207 4.350 0.001 0.000 0.195 82 E C 2.191 178.651 176.600 -0.232 0.000 0.995 82 E CA 0.437 56.704 56.400 -0.222 0.000 0.836 82 E CB -0.214 29.072 29.700 -0.691 0.000 0.763 82 E HN 0.572 nan 8.360 nan 0.000 0.491 83 W N 1.106 122.511 121.300 0.174 0.000 2.576 83 W HA 0.242 4.903 4.660 0.002 0.000 0.270 83 W C 1.033 177.661 176.519 0.182 0.000 1.255 83 W CA 0.058 57.535 57.345 0.220 0.000 1.314 83 W CB 0.091 29.768 29.460 0.360 0.000 1.101 83 W HN -0.141 nan 8.180 nan 0.000 0.595 84 A N 2.282 125.291 122.820 0.315 0.000 2.388 84 A HA 0.153 4.474 4.320 0.001 0.000 0.257 84 A C 0.385 178.042 177.584 0.121 0.000 1.095 84 A CA -0.187 51.971 52.037 0.201 0.000 0.791 84 A CB 0.109 19.207 19.000 0.164 0.000 1.029 84 A HN 0.182 nan 8.150 nan 0.000 0.489 85 D N 1.399 121.861 120.400 0.103 0.000 2.380 85 D HA 0.076 4.717 4.640 0.001 0.000 0.254 85 D C 0.548 176.885 176.300 0.063 0.000 1.288 85 D CA 0.122 54.164 54.000 0.070 0.000 1.008 85 D CB 0.208 41.044 40.800 0.061 0.000 1.099 85 D HN 0.451 nan 8.370 nan 0.000 0.537 86 E N -0.746 119.483 120.200 0.048 0.000 2.274 86 E HA -0.073 4.277 4.350 0.001 0.000 0.194 86 E C 1.267 177.896 176.600 0.047 0.000 0.996 86 E CA 1.089 57.515 56.400 0.042 0.000 0.840 86 E CB -0.634 29.084 29.700 0.030 0.000 0.772 86 E HN 0.566 nan 8.360 nan 0.000 0.491 87 N N -0.371 118.358 118.700 0.048 0.000 2.373 87 N HA 0.142 4.882 4.740 0.001 0.000 0.181 87 N C 0.702 176.249 175.510 0.063 0.000 1.082 87 N CA 0.406 53.486 53.050 0.049 0.000 0.885 87 N CB 0.687 39.197 38.487 0.039 0.000 0.977 87 N HN 0.278 nan 8.380 nan 0.000 0.462 88 G N 0.792 109.634 108.800 0.071 0.000 2.132 88 G HA2 -0.205 3.755 3.960 0.001 0.000 0.234 88 G HA3 -0.205 3.755 3.960 0.001 0.000 0.234 88 G C -0.870 174.080 174.900 0.084 0.000 0.989 88 G CA -0.363 44.783 45.100 0.076 0.000 0.676 88 G HN 0.221 nan 8.290 nan 0.000 0.522 89 D N -0.085 120.360 120.400 0.076 0.000 2.264 89 D HA 0.494 5.135 4.640 0.001 0.000 0.250 89 D C 1.573 177.924 176.300 0.084 0.000 1.113 89 D CA -0.315 53.725 54.000 0.067 0.000 0.871 89 D CB 1.391 42.215 40.800 0.041 0.000 1.167 89 D HN 0.156 nan 8.370 nan 0.000 0.447 90 L N 1.325 122.592 121.223 0.072 0.000 2.590 90 L HA 0.237 4.578 4.340 0.001 0.000 0.227 90 L C 1.326 178.209 176.870 0.020 0.000 1.099 90 L CA 0.146 55.034 54.840 0.080 0.000 0.872 90 L CB -0.116 41.968 42.059 0.042 0.000 1.088 90 L HN 0.632 nan 8.230 nan 0.000 0.479 91 G N 1.140 109.930 108.800 -0.018 0.000 2.698 91 G HA2 -0.183 3.778 3.960 0.001 0.000 0.225 91 G HA3 -0.183 3.778 3.960 0.001 0.000 0.225 91 G C -2.564 172.272 174.900 -0.106 0.000 1.345 91 G CA -0.564 44.506 45.100 -0.050 0.000 0.871 91 G HN -0.010 nan 8.290 nan 0.000 0.540 92 P HA 0.336 nan 4.420 nan 0.000 0.225 92 P C 1.083 178.252 177.300 -0.219 0.000 1.768 92 P CA 0.450 63.452 63.100 -0.165 0.000 0.943 92 P CB -0.430 31.179 31.700 -0.151 0.000 1.936 93 V N -1.926 117.840 119.914 -0.248 0.000 3.799 93 V HA -0.020 4.101 4.120 0.001 0.000 0.273 93 V C 1.527 177.402 176.094 -0.365 0.000 0.973 93 V CA -0.127 61.957 62.300 -0.360 0.000 0.979 93 V CB -1.096 30.528 31.823 -0.331 0.000 1.242 93 V HN 0.076 nan 8.190 nan 0.000 0.426 94 Y N 1.492 121.592 120.300 -0.333 0.000 2.065 94 Y HA -0.311 4.239 4.550 0.001 0.000 0.251 94 Y C 2.742 178.217 175.900 -0.707 0.000 1.258 94 Y CA 3.006 60.762 58.100 -0.573 0.000 1.070 94 Y CB -1.748 36.092 38.460 -1.034 0.000 0.880 94 Y HN 0.782 nan 8.280 nan 0.000 0.509 95 G N -1.164 107.340 108.800 -0.493 0.000 2.440 95 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 95 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 95 G C 1.626 176.439 174.900 -0.144 0.000 1.154 95 G CA 1.377 46.246 45.100 -0.384 0.000 0.767 95 G HN 0.346 nan 8.290 nan 0.000 0.552 96 K N 0.142 120.445 120.400 -0.162 0.000 2.097 96 K HA -0.021 4.299 4.320 0.001 0.000 0.205 96 K C 2.533 179.178 176.600 0.076 0.000 1.050 96 K CA 1.083 57.339 56.287 -0.052 0.000 0.938 96 K CB -0.243 32.191 32.500 -0.111 0.000 0.718 96 K HN 0.150 nan 8.250 nan 0.000 0.442 97 Q N -0.566 119.296 119.800 0.103 0.000 2.084 97 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 97 Q C 1.914 178.219 176.000 0.508 0.000 0.978 97 Q CA 1.352 57.328 55.803 0.288 0.000 0.844 97 Q CB -0.507 28.398 28.738 0.280 0.000 0.898 97 Q HN 0.408 nan 8.270 nan 0.000 0.426 98 W N 1.157 122.571 121.300 0.190 0.000 2.378 98 W HA -0.078 4.583 4.660 0.002 0.000 0.313 98 W C 2.073 178.695 176.519 0.171 0.000 1.197 98 W CA 0.757 58.223 57.345 0.201 0.000 1.304 98 W CB -0.333 29.264 29.460 0.228 0.000 1.148 98 W HN 0.115 nan 8.180 nan 0.000 0.494 99 R N -0.673 120.043 120.500 0.361 0.000 2.254 99 R HA 0.330 4.671 4.340 0.001 0.000 0.195 99 R C 0.234 176.636 176.300 0.171 0.000 0.957 99 R CA 0.808 57.035 56.100 0.211 0.000 1.024 99 R CB -0.331 30.022 30.300 0.088 0.000 0.952 99 R HN 0.025 nan 8.270 nan 0.000 0.484 100 A N 0.345 123.297 122.820 0.220 0.000 3.330 100 A HA 0.106 4.427 4.320 0.001 0.000 0.256 100 A C -1.280 176.509 177.584 0.342 0.000 1.185 100 A CA -0.743 51.452 52.037 0.264 0.000 0.940 100 A CB -0.183 18.918 19.000 0.168 0.000 1.397 100 A HN 0.300 nan 8.150 nan 0.000 0.678 101 W N 3.573 124.938 121.300 0.109 0.000 2.303 101 W HA 0.398 5.060 4.660 0.003 0.000 0.318 101 W C -3.043 173.450 176.519 -0.044 0.000 1.362 101 W CA -1.818 55.555 57.345 0.047 0.000 1.234 101 W CB 0.875 30.360 29.460 0.041 0.000 1.248 101 W HN 0.327 nan 8.180 nan 0.000 0.546 102 P HA 0.070 nan 4.420 nan 0.000 0.282 102 P C 0.049 177.266 177.300 -0.139 0.000 1.262 102 P CA 0.241 63.124 63.100 -0.362 0.000 0.773 102 P CB 0.947 32.438 31.700 -0.347 0.000 0.879 103 T N 1.110 115.619 114.554 -0.075 0.000 2.881 103 T HA 0.403 4.754 4.350 0.001 0.000 0.278 103 T C -1.625 173.065 174.700 -0.017 0.000 0.982 103 T CA -1.902 60.234 62.100 0.059 0.000 0.989 103 T CB 0.211 69.121 68.868 0.071 0.000 1.058 103 T HN 0.077 nan 8.240 nan 0.000 0.529 104 P HA 0.019 nan 4.420 nan 0.000 0.218 104 P C 0.301 177.598 177.300 -0.005 0.000 1.149 104 P CA 0.955 64.057 63.100 0.002 0.000 0.817 104 P CB -0.149 31.564 31.700 0.022 0.000 0.785 105 D N -2.239 118.161 120.400 0.000 0.000 2.460 105 D HA 0.335 4.975 4.640 0.001 0.000 0.229 105 D C 0.980 177.283 176.300 0.004 0.000 1.170 105 D CA -0.082 53.920 54.000 0.004 0.000 0.827 105 D CB -0.780 40.027 40.800 0.012 0.000 0.973 105 D HN 0.105 nan 8.370 nan 0.000 0.496 106 G N 0.191 108.984 108.800 -0.012 0.000 2.149 106 G HA2 -0.314 3.646 3.960 0.001 0.000 0.235 106 G HA3 -0.314 3.646 3.960 0.001 0.000 0.235 106 G C 0.147 175.071 174.900 0.040 0.000 1.018 106 G CA -0.397 44.708 45.100 0.008 0.000 0.728 106 G HN 0.416 nan 8.290 nan 0.000 0.508 107 R N -0.565 119.927 120.500 -0.013 0.000 2.782 107 R HA 0.761 5.102 4.340 0.001 0.000 0.258 107 R C -0.400 175.842 176.300 -0.095 0.000 1.055 107 R CA -0.775 55.353 56.100 0.047 0.000 1.065 107 R CB 1.022 31.349 30.300 0.044 0.000 1.172 107 R HN 0.386 nan 8.270 nan 0.000 0.510 108 H N 1.366 120.481 119.070 0.075 0.000 2.840 108 H HA 0.302 4.858 4.556 0.001 0.000 0.340 108 H C -0.721 174.671 175.328 0.106 0.000 1.004 108 H CA -0.604 55.506 56.048 0.103 0.000 1.288 108 H CB 1.525 31.327 29.762 0.066 0.000 1.607 108 H HN 0.188 nan 8.280 nan 0.000 0.522 109 I N 2.534 123.236 120.570 0.221 0.000 2.359 109 I HA 0.027 4.198 4.170 0.001 0.000 0.294 109 I C 0.508 176.716 176.117 0.151 0.000 0.987 109 I CA -0.408 60.972 61.300 0.134 0.000 1.225 109 I CB 1.504 39.531 38.000 0.045 0.000 1.366 109 I HN 0.553 nan 8.210 nan 0.000 0.466 110 D N 5.673 126.142 120.400 0.115 0.000 2.396 110 D HA 0.189 4.829 4.640 0.001 0.000 0.225 110 D C 0.754 177.113 176.300 0.099 0.000 1.121 110 D CA -0.151 53.925 54.000 0.128 0.000 0.853 110 D CB 1.003 41.865 40.800 0.103 0.000 1.043 110 D HN 0.442 nan 8.370 nan 0.000 0.500 111 Q N 2.916 122.772 119.800 0.092 0.000 2.297 111 Q HA -0.044 4.297 4.340 0.001 0.000 0.204 111 Q C 1.539 177.543 176.000 0.006 0.000 0.962 111 Q CA 0.481 56.279 55.803 -0.008 0.000 0.879 111 Q CB 0.547 29.236 28.738 -0.080 0.000 0.947 111 Q HN 0.593 nan 8.270 nan 0.000 0.462 112 I N 0.793 121.432 120.570 0.115 0.000 2.233 112 I HA -0.209 3.962 4.170 0.001 0.000 0.243 112 I C 2.697 178.884 176.117 0.117 0.000 1.093 112 I CA 1.880 63.264 61.300 0.141 0.000 1.380 112 I CB -1.504 36.711 38.000 0.358 0.000 1.067 112 I HN 0.297 nan 8.210 nan 0.000 0.413 113 T N -1.078 113.595 114.554 0.199 0.000 2.821 113 T HA -0.126 4.225 4.350 0.001 0.000 0.267 113 T C 1.881 176.615 174.700 0.056 0.000 1.046 113 T CA 2.044 64.237 62.100 0.156 0.000 1.139 113 T CB -0.420 68.595 68.868 0.246 0.000 0.871 113 T HN 0.236 nan 8.240 nan 0.000 0.454 114 T N 1.587 116.160 114.554 0.031 0.000 2.674 114 T HA -0.039 4.312 4.350 0.001 0.000 0.265 114 T C 2.030 176.707 174.700 -0.039 0.000 1.039 114 T CA 1.442 63.535 62.100 -0.011 0.000 1.150 114 T CB -0.715 68.132 68.868 -0.035 0.000 0.864 114 T HN 0.235 nan 8.240 nan 0.000 0.427 115 V N 1.373 121.252 119.914 -0.058 0.000 2.343 115 V HA -0.121 4.000 4.120 0.001 0.000 0.247 115 V C 2.492 178.506 176.094 -0.133 0.000 1.051 115 V CA 1.412 63.654 62.300 -0.095 0.000 1.036 115 V CB -0.589 31.174 31.823 -0.100 0.000 0.654 115 V HN 0.430 nan 8.190 nan 0.000 0.451 116 L N -0.257 120.894 121.223 -0.120 0.000 2.017 116 L HA -0.241 4.100 4.340 0.001 0.000 0.208 116 L C 2.278 179.102 176.870 -0.076 0.000 1.073 116 L CA 2.318 57.087 54.840 -0.118 0.000 0.745 116 L CB -0.721 41.289 42.059 -0.081 0.000 0.894 116 L HN 0.464 nan 8.230 nan 0.000 0.432 117 N N -0.899 117.775 118.700 -0.044 0.000 2.166 117 N HA -0.233 4.508 4.740 0.001 0.000 0.186 117 N C 1.820 177.307 175.510 -0.039 0.000 1.019 117 N CA 0.988 54.019 53.050 -0.031 0.000 0.856 117 N CB -0.021 38.459 38.487 -0.012 0.000 0.993 117 N HN 0.383 nan 8.380 nan 0.000 0.426 118 Q N 0.553 120.325 119.800 -0.047 0.000 2.119 118 Q HA -0.060 4.281 4.340 0.001 0.000 0.201 118 Q C 2.065 178.033 176.000 -0.053 0.000 0.972 118 Q CA 0.897 56.674 55.803 -0.044 0.000 0.847 118 Q CB -0.018 28.696 28.738 -0.040 0.000 0.903 118 Q HN 0.415 nan 8.270 nan 0.000 0.433 119 L N 0.250 121.426 121.223 -0.078 0.000 2.046 119 L HA -0.220 4.121 4.340 0.001 0.000 0.208 119 L C 2.109 178.939 176.870 -0.066 0.000 1.077 119 L CA 1.328 56.115 54.840 -0.088 0.000 0.747 119 L CB -0.220 41.751 42.059 -0.147 0.000 0.896 119 L HN 0.101 nan 8.230 nan 0.000 0.432 120 K N -0.468 119.898 120.400 -0.057 0.000 2.076 120 K HA -0.017 4.304 4.320 0.001 0.000 0.204 120 K C 1.742 178.322 176.600 -0.035 0.000 1.051 120 K CA 0.974 57.235 56.287 -0.043 0.000 0.949 120 K CB 0.027 32.505 32.500 -0.036 0.000 0.726 120 K HN 0.184 nan 8.250 nan 0.000 0.443 121 N N 0.137 118.817 118.700 -0.033 0.000 2.388 121 N HA -0.045 4.695 4.740 0.001 0.000 0.176 121 N C -0.486 175.007 175.510 -0.028 0.000 1.062 121 N CA 0.717 53.751 53.050 -0.027 0.000 0.895 121 N CB 0.688 39.161 38.487 -0.022 0.000 1.018 121 N HN 0.059 nan 8.380 nan 0.000 0.456 122 D N -0.502 119.879 120.400 -0.032 0.000 3.118 122 D HA 0.169 4.810 4.640 0.001 0.000 0.259 122 D C -2.159 174.119 176.300 -0.038 0.000 1.292 122 D CA -1.236 52.746 54.000 -0.031 0.000 0.784 122 D CB 0.941 41.726 40.800 -0.025 0.000 1.413 122 D HN -0.088 nan 8.370 nan 0.000 0.583 123 P HA -0.008 nan 4.420 nan 0.000 0.223 123 P C 0.606 177.857 177.300 -0.083 0.000 1.151 123 P CA 0.664 63.727 63.100 -0.061 0.000 0.787 123 P CB 0.480 32.140 31.700 -0.066 0.000 0.788 124 D N -0.551 119.801 120.400 -0.078 0.000 2.363 124 D HA -0.014 4.627 4.640 0.001 0.000 0.220 124 D C 0.770 177.042 176.300 -0.047 0.000 0.994 124 D CA 0.473 54.419 54.000 -0.090 0.000 0.890 124 D CB -0.176 40.580 40.800 -0.073 0.000 0.906 124 D HN 0.122 nan 8.370 nan 0.000 0.530 125 S N 0.336 116.020 115.700 -0.026 0.000 2.558 125 S HA 0.023 4.494 4.470 0.001 0.000 0.288 125 S C 1.136 175.753 174.600 0.029 0.000 1.318 125 S CA -0.186 58.013 58.200 -0.001 0.000 1.056 125 S CB 0.730 63.927 63.200 -0.005 0.000 0.853 125 S HN 0.081 nan 8.310 nan 0.000 0.505 126 R N 1.911 122.435 120.500 0.039 0.000 2.334 126 R HA 0.139 4.480 4.340 0.001 0.000 0.220 126 R C 0.838 177.167 176.300 0.048 0.000 0.917 126 R CA 0.169 56.308 56.100 0.065 0.000 1.073 126 R CB 0.082 30.415 30.300 0.056 0.000 1.056 126 R HN 0.665 nan 8.270 nan 0.000 0.506 127 R N 0.155 120.670 120.500 0.025 0.000 2.734 127 R HA 0.264 4.604 4.340 0.001 0.000 0.395 127 R C -0.657 175.627 176.300 -0.027 0.000 1.096 127 R CA -0.267 55.831 56.100 -0.002 0.000 1.071 127 R CB 0.026 30.320 30.300 -0.010 0.000 1.348 127 R HN 0.022 nan 8.270 nan 0.000 0.600 128 I N 2.236 122.809 120.570 0.005 0.000 2.257 128 I HA 0.331 4.502 4.170 0.001 0.000 0.290 128 I C -0.438 175.667 176.117 -0.020 0.000 1.137 128 I CA -0.392 60.922 61.300 0.025 0.000 1.255 128 I CB 0.314 38.385 38.000 0.119 0.000 1.485 128 I HN 0.244 nan 8.210 nan 0.000 0.534 129 I N 4.851 125.313 120.570 -0.179 0.000 2.608 129 I HA 0.474 4.645 4.170 0.001 0.000 0.295 129 I C -0.563 175.201 176.117 -0.588 0.000 1.049 129 I CA -0.923 60.111 61.300 -0.443 0.000 1.063 129 I CB 2.751 40.447 38.000 -0.508 0.000 1.248 129 I HN 0.016 nan 8.210 nan 0.000 0.424 130 V N 3.904 123.261 119.914 -0.928 0.000 2.487 130 V HA 0.467 4.588 4.120 0.001 0.000 0.298 130 V C -0.334 175.258 176.094 -0.836 0.000 1.028 130 V CA -0.508 61.235 62.300 -0.928 0.000 0.860 130 V CB 1.752 32.739 31.823 -1.394 0.000 0.991 130 V HN 0.743 nan 8.190 nan 0.000 0.427 131 S N 2.962 118.437 115.700 -0.375 0.000 2.482 131 S HA 0.742 5.213 4.470 0.001 0.000 0.303 131 S C 0.634 175.502 174.600 0.446 0.000 1.091 131 S CA 0.232 58.466 58.200 0.057 0.000 1.057 131 S CB 1.900 65.192 63.200 0.154 0.000 1.031 131 S HN 0.998 nan 8.310 nan 0.000 0.485 132 A N 4.258 127.442 122.820 0.606 0.000 2.303 132 A HA 0.250 4.571 4.320 0.001 0.000 0.217 132 A C 0.572 178.433 177.584 0.461 0.000 1.205 132 A CA -0.438 51.949 52.037 0.584 0.000 0.875 132 A CB -0.018 19.327 19.000 0.575 0.000 0.910 132 A HN 0.866 nan 8.150 nan 0.000 0.501 133 W N 2.312 123.850 121.300 0.397 0.000 1.606 133 W HA 0.208 4.870 4.660 0.003 0.000 0.455 133 W C -0.371 176.296 176.519 0.246 0.000 0.711 133 W CA -0.409 57.101 57.345 0.275 0.000 1.876 133 W CB -0.516 29.110 29.460 0.277 0.000 1.776 133 W HN 0.399 nan 8.180 nan 0.000 0.229 134 N N 2.524 121.051 118.700 -0.288 0.000 2.521 134 N HA 0.068 4.809 4.740 0.001 0.000 0.236 134 N C 1.043 176.249 175.510 -0.506 0.000 1.067 134 N CA -0.313 52.368 53.050 -0.615 0.000 0.939 134 N CB 1.020 38.814 38.487 -1.155 0.000 1.201 134 N HN 0.022 nan 8.380 nan 0.000 0.511 135 V N 3.384 123.115 119.914 -0.304 0.000 2.370 135 V HA -0.237 3.884 4.120 0.001 0.000 0.252 135 V C 2.273 178.238 176.094 -0.215 0.000 1.068 135 V CA 2.351 64.515 62.300 -0.227 0.000 1.061 135 V CB -0.697 31.151 31.823 0.042 0.000 0.656 135 V HN 0.869 nan 8.190 nan 0.000 0.455 136 G N -1.218 107.456 108.800 -0.210 0.000 2.471 136 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 136 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 136 G C 1.210 175.977 174.900 -0.221 0.000 1.125 136 G CA 0.622 45.611 45.100 -0.184 0.000 0.775 136 G HN 0.610 nan 8.290 nan 0.000 0.548 137 E N -0.755 119.264 120.200 -0.302 0.000 2.660 137 E HA 0.185 4.536 4.350 0.001 0.000 0.216 137 E C 1.432 177.873 176.600 -0.264 0.000 0.986 137 E CA -0.464 55.778 56.400 -0.265 0.000 1.037 137 E CB 0.470 29.985 29.700 -0.308 0.000 1.041 137 E HN 0.163 nan 8.360 nan 0.000 0.480 138 L N 2.617 123.653 121.223 -0.312 0.000 2.079 138 L HA -0.206 4.135 4.340 0.001 0.000 0.210 138 L C 2.107 178.862 176.870 -0.192 0.000 1.081 138 L CA 2.000 56.640 54.840 -0.335 0.000 0.752 138 L CB -0.270 41.521 42.059 -0.446 0.000 0.896 138 L HN 0.253 nan 8.230 nan 0.000 0.433 139 D N -1.295 119.020 120.400 -0.142 0.000 2.312 139 D HA -0.198 4.443 4.640 0.001 0.000 0.211 139 D C 1.482 177.743 176.300 -0.065 0.000 0.964 139 D CA 0.915 54.867 54.000 -0.080 0.000 0.877 139 D CB -0.072 40.692 40.800 -0.060 0.000 0.924 139 D HN 0.381 nan 8.370 nan 0.000 0.515 140 K N -0.553 119.793 120.400 -0.090 0.000 2.361 140 K HA 0.209 4.530 4.320 0.001 0.000 0.194 140 K C 0.787 177.348 176.600 -0.066 0.000 1.032 140 K CA -0.122 56.121 56.287 -0.073 0.000 1.048 140 K CB 0.545 32.992 32.500 -0.088 0.000 0.842 140 K HN 0.167 nan 8.250 nan 0.000 0.526 141 M N 0.811 120.361 119.600 -0.083 0.000 2.162 141 M HA 0.153 4.634 4.480 0.001 0.000 0.356 141 M C 1.161 177.471 176.300 0.017 0.000 1.303 141 M CA -0.261 54.996 55.300 -0.071 0.000 1.116 141 M CB 1.434 33.945 32.600 -0.149 0.000 1.632 141 M HN 0.063 nan 8.290 nan 0.000 0.469 142 A N 3.912 126.783 122.820 0.086 0.000 1.933 142 A HA 0.009 4.330 4.320 0.001 0.000 0.218 142 A C 0.549 178.289 177.584 0.261 0.000 1.175 142 A CA 1.371 53.538 52.037 0.215 0.000 0.628 142 A CB 0.053 19.246 19.000 0.321 0.000 0.814 142 A HN 0.652 nan 8.150 nan 0.000 0.444 143 L N -2.086 119.241 121.223 0.174 0.000 2.464 143 L HA 0.686 5.026 4.340 0.001 0.000 0.266 143 L C -0.192 176.696 176.870 0.030 0.000 0.965 143 L CA -0.392 54.519 54.840 0.119 0.000 0.833 143 L CB 1.443 43.532 42.059 0.050 0.000 1.296 143 L HN 0.208 nan 8.230 nan 0.000 0.405 144 A N 5.590 128.429 122.820 0.032 0.000 2.477 144 A HA 0.582 4.902 4.320 0.001 0.000 0.246 144 A C -2.292 175.335 177.584 0.072 0.000 1.078 144 A CA -0.954 51.060 52.037 -0.038 0.000 0.770 144 A CB -0.800 18.259 19.000 0.098 0.000 1.011 144 A HN 0.646 nan 8.150 nan 0.000 0.494 145 P HA -0.023 nan 4.420 nan 0.000 0.259 145 P C 0.313 177.821 177.300 0.346 0.000 1.163 145 P CA 0.066 63.154 63.100 -0.020 0.000 0.760 145 P CB 0.287 31.998 31.700 0.018 0.000 0.762 146 C N 1.677 121.219 119.300 0.403 0.000 2.538 146 C HA -0.010 4.451 4.460 0.001 0.000 0.281 146 C C 1.158 176.400 174.990 0.420 0.000 1.320 146 C CA 0.383 59.636 59.018 0.392 0.000 1.714 146 C CB -1.676 26.293 27.740 0.381 0.000 2.095 146 C HN 0.685 nan 8.230 nan 0.000 0.497 147 H N -0.326 119.057 119.070 0.521 0.000 2.914 147 H HA 0.621 5.177 4.556 0.001 0.000 0.264 147 H C 0.592 176.298 175.328 0.631 0.000 1.433 147 H CA 0.202 56.512 56.048 0.437 0.000 1.342 147 H CB 0.249 30.224 29.762 0.356 0.000 1.582 147 H HN 0.230 nan 8.280 nan 0.000 0.525 148 A N 3.264 126.425 122.820 0.568 0.000 2.044 148 A HA 0.189 4.510 4.320 0.001 0.000 0.213 148 A C -0.028 177.986 177.584 0.716 0.000 1.169 148 A CA 0.265 52.683 52.037 0.636 0.000 0.724 148 A CB 0.106 19.420 19.000 0.524 0.000 0.840 148 A HN 0.605 nan 8.150 nan 0.000 0.463 149 F N -0.116 120.110 119.950 0.460 0.000 2.622 149 F HA 0.516 5.044 4.527 0.001 0.000 0.318 149 F C -1.665 174.341 175.800 0.344 0.000 1.135 149 F CA -1.711 56.470 58.000 0.302 0.000 1.015 149 F CB 1.315 40.421 39.000 0.177 0.000 1.275 149 F HN 0.164 nan 8.300 nan 0.000 0.457 150 F N 2.819 122.647 119.950 -0.203 0.000 2.613 150 F HA 0.750 5.277 4.527 0.001 0.000 0.314 150 F C -1.414 174.180 175.800 -0.344 0.000 1.075 150 F CA -1.005 56.897 58.000 -0.164 0.000 0.945 150 F CB 1.747 40.698 39.000 -0.083 0.000 1.310 150 F HN 0.579 nan 8.300 nan 0.000 0.467 151 Q N 1.681 121.395 119.800 -0.142 0.000 2.372 151 Q HA 0.597 4.938 4.340 0.001 0.000 0.273 151 Q C -2.153 173.708 176.000 -0.231 0.000 1.078 151 Q CA -0.617 55.072 55.803 -0.191 0.000 0.806 151 Q CB 2.197 30.916 28.738 -0.033 0.000 1.332 151 Q HN 0.711 nan 8.270 nan 0.000 0.435 152 F N 1.908 121.918 119.950 0.099 0.000 2.450 152 F HA 0.593 5.121 4.527 0.001 0.000 0.328 152 F C -0.679 175.235 175.800 0.190 0.000 1.068 152 F CA -0.498 57.589 58.000 0.144 0.000 1.007 152 F CB 1.315 40.374 39.000 0.097 0.000 1.251 152 F HN 0.536 nan 8.300 nan 0.000 0.492 153 Y N 0.514 120.967 120.300 0.254 0.000 2.480 153 Y HA 0.632 5.183 4.550 0.001 0.000 0.329 153 Y C -1.940 174.033 175.900 0.122 0.000 1.127 153 Y CA -1.022 57.160 58.100 0.135 0.000 1.037 153 Y CB 1.451 39.961 38.460 0.082 0.000 1.320 153 Y HN 0.347 nan 8.280 nan 0.000 0.446 154 V N 4.595 124.341 119.914 -0.280 0.000 2.604 154 V HA 0.969 5.090 4.120 0.001 0.000 0.305 154 V C -0.793 175.064 176.094 -0.395 0.000 1.043 154 V CA -0.256 61.926 62.300 -0.197 0.000 0.888 154 V CB 1.475 33.219 31.823 -0.131 0.000 0.995 154 V HN 0.949 nan 8.190 nan 0.000 0.429 155 A N 2.608 125.335 122.820 -0.154 0.000 2.465 155 A HA 0.681 5.002 4.320 0.001 0.000 0.292 155 A C -0.415 177.161 177.584 -0.013 0.000 1.041 155 A CA -0.448 51.528 52.037 -0.102 0.000 0.718 155 A CB 1.032 20.063 19.000 0.053 0.000 1.266 155 A HN 0.869 nan 8.150 nan 0.000 0.403 156 D N 1.561 121.951 120.400 -0.016 0.000 2.800 156 D HA -0.194 4.447 4.640 0.001 0.000 0.232 156 D C 1.098 177.400 176.300 0.003 0.000 1.137 156 D CA 2.695 56.696 54.000 0.003 0.000 0.718 156 D CB -1.380 39.434 40.800 0.022 0.000 1.084 156 D HN 2.263 nan 8.370 nan 0.000 0.432 157 G N -0.493 108.300 108.800 -0.011 0.000 2.168 157 G HA2 -0.378 3.583 3.960 0.001 0.000 0.257 157 G HA3 -0.378 3.583 3.960 0.001 0.000 0.257 157 G C 0.197 175.101 174.900 0.006 0.000 0.997 157 G CA 1.009 46.105 45.100 -0.007 0.000 0.708 157 G HN 0.500 nan 8.290 nan 0.000 0.520 158 K N -0.784 119.628 120.400 0.019 0.000 2.259 158 K HA 0.693 5.014 4.320 0.001 0.000 0.252 158 K C -0.487 176.152 176.600 0.066 0.000 0.936 158 K CA -1.067 55.245 56.287 0.041 0.000 0.810 158 K CB 2.191 34.726 32.500 0.059 0.000 1.143 158 K HN 0.098 nan 8.250 nan 0.000 0.427 159 L N 1.826 123.096 121.223 0.078 0.000 2.264 159 L HA 0.368 4.709 4.340 0.001 0.000 0.289 159 L C -0.878 176.117 176.870 0.208 0.000 1.044 159 L CA 0.462 55.386 54.840 0.141 0.000 0.807 159 L CB 1.251 43.371 42.059 0.103 0.000 1.192 159 L HN 0.532 nan 8.230 nan 0.000 0.425 160 S N 3.468 119.338 115.700 0.283 0.000 2.621 160 S HA 0.706 5.176 4.470 0.001 0.000 0.302 160 S C -1.245 173.536 174.600 0.302 0.000 1.093 160 S CA -0.604 57.760 58.200 0.273 0.000 1.017 160 S CB 1.651 64.993 63.200 0.236 0.000 1.077 160 S HN 0.818 nan 8.310 nan 0.000 0.517 161 C N 1.960 121.388 119.300 0.213 0.000 2.686 161 C HA 0.662 5.122 4.460 0.001 0.000 0.318 161 C C -1.268 173.748 174.990 0.044 0.000 1.160 161 C CA -0.332 58.719 59.018 0.054 0.000 1.396 161 C CB 1.177 28.988 27.740 0.119 0.000 1.924 161 C HN 0.964 nan 8.230 nan 0.000 0.471 162 Q N 3.748 123.519 119.800 -0.049 0.000 2.330 162 Q HA 0.716 5.057 4.340 0.001 0.000 0.269 162 Q C -1.645 174.335 176.000 -0.034 0.000 1.022 162 Q CA -0.610 55.132 55.803 -0.102 0.000 0.796 162 Q CB 1.839 30.516 28.738 -0.102 0.000 1.271 162 Q HN 0.801 nan 8.270 nan 0.000 0.450 163 L N 3.929 125.082 121.223 -0.116 0.000 2.334 163 L HA 0.522 4.863 4.340 0.001 0.000 0.276 163 L C -1.964 174.819 176.870 -0.146 0.000 1.014 163 L CA -0.527 54.286 54.840 -0.044 0.000 0.815 163 L CB 1.548 43.505 42.059 -0.169 0.000 1.268 163 L HN 0.698 nan 8.230 nan 0.000 0.428 164 Y N 3.677 123.922 120.300 -0.091 0.000 2.356 164 Y HA 0.470 5.021 4.550 0.001 0.000 0.334 164 Y C -0.570 175.278 175.900 -0.086 0.000 0.958 164 Y CA -0.236 57.761 58.100 -0.172 0.000 1.196 164 Y CB 1.075 39.478 38.460 -0.094 0.000 1.137 164 Y HN 0.735 nan 8.280 nan 0.000 0.485 165 Q N 6.402 125.767 119.800 -0.725 0.000 2.372 165 Q HA 0.258 4.599 4.340 0.001 0.000 0.259 165 Q C 0.816 176.555 176.000 -0.435 0.000 0.993 165 Q CA -0.648 54.970 55.803 -0.309 0.000 0.854 165 Q CB 0.866 29.563 28.738 -0.068 0.000 1.231 165 Q HN 0.968 nan 8.270 nan 0.000 0.462 166 R N 1.210 121.638 120.500 -0.120 0.000 2.148 166 R HA 0.069 4.410 4.340 0.001 0.000 0.227 166 R C 0.360 176.709 176.300 0.081 0.000 1.103 166 R CA 0.726 56.815 56.100 -0.019 0.000 0.983 166 R CB 0.279 30.628 30.300 0.082 0.000 0.874 166 R HN 0.263 nan 8.270 nan 0.000 0.451 167 S N -0.724 115.073 115.700 0.161 0.000 2.614 167 S HA 0.450 4.921 4.470 0.001 0.000 0.275 167 S C -1.765 172.987 174.600 0.254 0.000 1.161 167 S CA -0.811 57.549 58.200 0.266 0.000 0.969 167 S CB 1.857 65.238 63.200 0.301 0.000 1.059 167 S HN 0.352 nan 8.310 nan 0.000 0.482 168 C N 4.790 124.180 119.300 0.149 0.000 2.505 168 C HA 0.587 5.048 4.460 0.001 0.000 0.342 168 C C -0.994 173.716 174.990 -0.466 0.000 1.121 168 C CA -0.627 58.405 59.018 0.022 0.000 1.306 168 C CB 0.636 28.522 27.740 0.244 0.000 1.897 168 C HN 0.958 nan 8.230 nan 0.000 0.446 169 D N 4.577 124.841 120.400 -0.226 0.000 2.374 169 D HA 0.151 4.792 4.640 0.001 0.000 0.240 169 D C 1.090 177.410 176.300 0.034 0.000 1.229 169 D CA 0.049 53.984 54.000 -0.109 0.000 0.895 169 D CB 1.238 42.225 40.800 0.312 0.000 1.046 169 D HN 0.443 nan 8.370 nan 0.000 0.498 170 V N 4.470 124.386 119.914 0.004 0.000 2.343 170 V HA -0.209 3.911 4.120 0.001 0.000 0.247 170 V C 1.974 178.173 176.094 0.176 0.000 1.051 170 V CA 1.388 63.718 62.300 0.049 0.000 1.036 170 V CB -0.777 31.025 31.823 -0.036 0.000 0.654 170 V HN 0.542 nan 8.190 nan 0.000 0.451 171 F N -0.189 119.848 119.950 0.145 0.000 2.074 171 F HA -0.091 4.436 4.527 0.001 0.000 0.293 171 F C 2.003 177.863 175.800 0.101 0.000 1.116 171 F CA 1.859 59.927 58.000 0.114 0.000 1.212 171 F CB -0.167 38.818 39.000 -0.025 0.000 0.998 171 F HN 0.086 nan 8.300 nan 0.000 0.471 172 L N 0.094 121.451 121.223 0.224 0.000 2.013 172 L HA 0.216 4.557 4.340 0.001 0.000 0.204 172 L C 2.415 179.380 176.870 0.159 0.000 1.081 172 L CA 2.320 57.257 54.840 0.163 0.000 0.751 172 L CB -1.567 40.640 42.059 0.248 0.000 0.901 172 L HN 0.170 nan 8.230 nan 0.000 0.440 173 G N -0.717 108.179 108.800 0.160 0.000 2.403 173 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 173 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 173 G C 1.565 176.549 174.900 0.140 0.000 1.154 173 G CA 0.740 45.933 45.100 0.154 0.000 0.784 173 G HN 0.363 nan 8.290 nan 0.000 0.538 174 L N 1.683 122.935 121.223 0.048 0.000 2.013 174 L HA -0.004 4.337 4.340 0.001 0.000 0.212 174 L C 0.082 176.820 176.870 -0.219 0.000 1.073 174 L CA 2.026 56.818 54.840 -0.080 0.000 0.753 174 L CB -1.038 40.951 42.059 -0.118 0.000 0.890 174 L HN 0.088 nan 8.230 nan 0.000 0.432 175 P HA -0.175 nan 4.420 nan 0.000 0.216 175 P C 1.473 178.490 177.300 -0.471 0.000 1.150 175 P CA 1.636 64.390 63.100 -0.577 0.000 0.837 175 P CB -0.110 31.200 31.700 -0.650 0.000 0.786 176 F N -0.367 119.449 119.950 -0.224 0.000 2.084 176 F HA -0.158 4.371 4.527 0.002 0.000 0.296 176 F C 2.017 177.736 175.800 -0.136 0.000 1.111 176 F CA 1.647 59.556 58.000 -0.150 0.000 1.224 176 F CB -1.458 37.490 39.000 -0.086 0.000 0.991 176 F HN -0.077 nan 8.300 nan 0.000 0.471 177 N N 0.411 119.147 118.700 0.060 0.000 2.223 177 N HA -0.159 4.582 4.740 0.001 0.000 0.185 177 N C 1.898 177.395 175.510 -0.022 0.000 1.016 177 N CA 1.149 54.227 53.050 0.047 0.000 0.863 177 N CB -0.294 38.249 38.487 0.093 0.000 0.983 177 N HN 0.368 nan 8.380 nan 0.000 0.429 178 I N 0.253 120.706 120.570 -0.196 0.000 2.202 178 I HA -0.149 4.022 4.170 0.001 0.000 0.242 178 I C 2.114 177.910 176.117 -0.535 0.000 1.091 178 I CA 1.158 62.239 61.300 -0.365 0.000 1.368 178 I CB -0.097 37.609 38.000 -0.489 0.000 1.058 178 I HN 0.061 nan 8.210 nan 0.000 0.410 179 A N -0.224 122.310 122.820 -0.476 0.000 1.898 179 A HA -0.169 4.152 4.320 0.001 0.000 0.216 179 A C 2.490 179.930 177.584 -0.240 0.000 1.181 179 A CA 1.851 53.615 52.037 -0.454 0.000 0.620 179 A CB -1.156 17.667 19.000 -0.294 0.000 0.819 179 A HN 0.540 nan 8.150 nan 0.000 0.442 180 S N -1.617 113.968 115.700 -0.191 0.000 2.348 180 S HA -0.169 4.301 4.470 0.001 0.000 0.221 180 S C 1.905 176.318 174.600 -0.311 0.000 1.033 180 S CA 1.673 59.768 58.200 -0.175 0.000 1.010 180 S CB -0.495 62.641 63.200 -0.107 0.000 0.891 180 S HN 0.621 nan 8.310 nan 0.000 0.442 181 Y N 1.282 121.332 120.300 -0.416 0.000 2.314 181 Y HA 0.124 4.674 4.550 0.001 0.000 0.293 181 Y C 2.584 178.113 175.900 -0.617 0.000 1.129 181 Y CA 0.784 58.519 58.100 -0.609 0.000 1.201 181 Y CB -0.557 37.300 38.460 -1.004 0.000 0.999 181 Y HN 0.352 nan 8.280 nan 0.000 0.541 182 A N -0.664 121.854 122.820 -0.503 0.000 2.014 182 A HA -0.106 4.215 4.320 0.001 0.000 0.218 182 A C 2.070 179.738 177.584 0.140 0.000 1.163 182 A CA 1.143 53.032 52.037 -0.247 0.000 0.652 182 A CB -0.764 17.944 19.000 -0.486 0.000 0.808 182 A HN 0.401 nan 8.150 nan 0.000 0.449 183 L N -0.961 120.317 121.223 0.091 0.000 2.072 183 L HA -0.011 4.330 4.340 0.001 0.000 0.205 183 L C 2.184 179.038 176.870 -0.026 0.000 1.079 183 L CA 1.456 56.318 54.840 0.036 0.000 0.752 183 L CB -0.592 41.374 42.059 -0.156 0.000 0.906 183 L HN 0.323 nan 8.230 nan 0.000 0.436 184 L N -1.156 120.023 121.223 -0.073 0.000 2.012 184 L HA -0.199 4.142 4.340 0.001 0.000 0.210 184 L C 2.448 179.358 176.870 0.068 0.000 1.073 184 L CA 1.833 56.654 54.840 -0.032 0.000 0.748 184 L CB -0.728 41.279 42.059 -0.086 0.000 0.891 184 L HN 0.114 nan 8.230 nan 0.000 0.431 185 V N -0.733 119.253 119.914 0.120 0.000 2.255 185 V HA -0.377 3.744 4.120 0.001 0.000 0.247 185 V C 2.422 178.564 176.094 0.080 0.000 1.051 185 V CA 2.221 64.621 62.300 0.167 0.000 1.018 185 V CB -0.938 30.989 31.823 0.172 0.000 0.641 185 V HN 0.560 nan 8.190 nan 0.000 0.445 186 H N -0.691 118.414 119.070 0.059 0.000 2.352 186 H HA -0.180 4.377 4.556 0.001 0.000 0.299 186 H C 2.281 177.614 175.328 0.008 0.000 1.097 186 H CA 2.349 58.427 56.048 0.051 0.000 1.311 186 H CB -0.302 29.499 29.762 0.065 0.000 1.377 186 H HN 0.341 nan 8.280 nan 0.000 0.504 187 M N -0.925 118.708 119.600 0.055 0.000 2.132 187 M HA -0.157 4.323 4.480 0.001 0.000 0.263 187 M C 2.035 178.325 176.300 -0.016 0.000 1.065 187 M CA 1.291 56.532 55.300 -0.098 0.000 1.122 187 M CB -0.002 32.386 32.600 -0.353 0.000 1.365 187 M HN 0.242 nan 8.290 nan 0.000 0.411 188 M N 0.015 119.591 119.600 -0.039 0.000 2.099 188 M HA -0.067 4.413 4.480 0.001 0.000 0.262 188 M C 2.565 178.826 176.300 -0.065 0.000 1.067 188 M CA 1.719 56.956 55.300 -0.105 0.000 1.124 188 M CB -1.183 31.273 32.600 -0.241 0.000 1.353 188 M HN 0.362 nan 8.290 nan 0.000 0.410 189 A N -0.216 122.587 122.820 -0.028 0.000 1.940 189 A HA -0.224 4.097 4.320 0.001 0.000 0.219 189 A C 2.129 179.720 177.584 0.012 0.000 1.176 189 A CA 1.808 53.837 52.037 -0.013 0.000 0.631 189 A CB -0.819 18.169 19.000 -0.019 0.000 0.814 189 A HN 0.621 nan 8.150 nan 0.000 0.446 190 Q N -1.247 118.582 119.800 0.048 0.000 2.123 190 Q HA -0.164 4.176 4.340 0.001 0.000 0.199 190 Q C 2.055 178.090 176.000 0.058 0.000 0.966 190 Q CA 1.181 57.030 55.803 0.076 0.000 0.845 190 Q CB -0.056 28.769 28.738 0.145 0.000 0.907 190 Q HN 0.633 nan 8.270 nan 0.000 0.439 191 Q N -0.846 118.984 119.800 0.050 0.000 2.172 191 Q HA -0.070 4.270 4.340 0.001 0.000 0.200 191 Q C 1.799 177.790 176.000 -0.014 0.000 0.964 191 Q CA 0.877 56.691 55.803 0.018 0.000 0.855 191 Q CB 0.053 28.794 28.738 0.005 0.000 0.918 191 Q HN 0.422 nan 8.270 nan 0.000 0.444 192 C N 0.571 119.855 119.300 -0.027 0.000 2.906 192 C HA 0.108 4.569 4.460 0.001 0.000 0.274 192 C C 0.198 175.173 174.990 -0.025 0.000 1.257 192 C CA -0.525 58.470 59.018 -0.039 0.000 1.695 192 C CB -0.273 27.427 27.740 -0.066 0.000 1.958 192 C HN 0.486 nan 8.230 nan 0.000 0.619 193 D N 0.830 121.223 120.400 -0.012 0.000 2.835 193 D HA -0.133 4.507 4.640 0.001 0.000 0.230 193 D C -0.289 176.008 176.300 -0.005 0.000 1.130 193 D CA 0.728 54.725 54.000 -0.005 0.000 0.738 193 D CB -1.120 39.676 40.800 -0.007 0.000 1.090 193 D HN 0.449 nan 8.370 nan 0.000 0.433 194 L N -0.167 121.052 121.223 -0.006 0.000 2.335 194 L HA 0.463 4.803 4.340 0.001 0.000 0.268 194 L C 1.032 177.903 176.870 0.002 0.000 1.016 194 L CA -0.871 53.966 54.840 -0.005 0.000 0.805 194 L CB 1.012 43.064 42.059 -0.011 0.000 1.311 194 L HN -0.215 nan 8.230 nan 0.000 0.456 195 E N 0.472 120.675 120.200 0.004 0.000 2.222 195 E HA 0.378 4.729 4.350 0.001 0.000 0.267 195 E C -0.932 175.662 176.600 -0.011 0.000 0.963 195 E CA -0.689 55.713 56.400 0.004 0.000 0.837 195 E CB 2.410 32.119 29.700 0.015 0.000 1.183 195 E HN 0.339 nan 8.360 nan 0.000 0.403 196 V N -0.805 119.078 119.914 -0.051 0.000 2.614 196 V HA 0.646 4.767 4.120 0.001 0.000 0.291 196 V C 0.562 176.656 176.094 -0.001 0.000 1.049 196 V CA 0.134 62.379 62.300 -0.092 0.000 1.038 196 V CB 0.871 32.481 31.823 -0.355 0.000 0.980 196 V HN 0.723 nan 8.190 nan 0.000 0.481 197 G N 3.032 111.863 108.800 0.051 0.000 3.410 197 G HA2 0.430 4.391 3.960 0.001 0.000 0.189 197 G HA3 0.430 4.391 3.960 0.001 0.000 0.189 197 G C -0.779 174.189 174.900 0.114 0.000 1.404 197 G CA -0.366 44.788 45.100 0.090 0.000 0.898 197 G HN 0.697 nan 8.290 nan 0.000 0.650 198 D N -0.516 119.967 120.400 0.139 0.000 2.228 198 D HA 0.481 5.122 4.640 0.001 0.000 0.247 198 D C -1.350 175.099 176.300 0.248 0.000 0.995 198 D CA -0.311 53.786 54.000 0.161 0.000 0.903 198 D CB 2.204 43.059 40.800 0.092 0.000 1.205 198 D HN 0.048 nan 8.370 nan 0.000 0.459 199 F N 1.889 121.927 119.950 0.146 0.000 2.404 199 F HA 0.392 4.919 4.527 0.001 0.000 0.354 199 F C -0.981 174.946 175.800 0.211 0.000 1.122 199 F CA -0.802 57.294 58.000 0.161 0.000 1.080 199 F CB 0.771 39.857 39.000 0.144 0.000 1.131 199 F HN -0.031 nan 8.300 nan 0.000 0.471 200 V N 6.885 126.518 119.914 -0.468 0.000 2.370 200 V HA 0.174 4.294 4.120 0.001 0.000 0.283 200 V C -0.919 174.773 176.094 -0.670 0.000 1.023 200 V CA -0.818 61.230 62.300 -0.420 0.000 0.857 200 V CB 0.976 32.651 31.823 -0.247 0.000 0.985 200 V HN 0.847 nan 8.190 nan 0.000 0.443 201 W N 4.322 125.259 121.300 -0.606 0.000 2.433 201 W HA 0.671 5.332 4.660 0.001 0.000 0.315 201 W C -0.166 176.209 176.519 -0.240 0.000 1.087 201 W CA -0.051 57.026 57.345 -0.448 0.000 1.205 201 W CB 1.651 31.020 29.460 -0.152 0.000 1.288 201 W HN 0.555 nan 8.180 nan 0.000 0.504 202 T N 4.799 118.712 114.554 -1.068 0.000 2.848 202 T HA 0.629 4.979 4.350 0.001 0.000 0.285 202 T C -0.195 173.549 174.700 -1.593 0.000 0.995 202 T CA -0.543 60.978 62.100 -0.965 0.000 0.970 202 T CB 1.406 69.992 68.868 -0.470 0.000 0.976 202 T HN 0.600 nan 8.240 nan 0.000 0.441 203 G N 0.746 108.723 108.800 -1.372 0.000 2.453 203 G HA2 0.641 4.602 3.960 0.001 0.000 0.323 203 G HA3 0.641 4.602 3.960 0.001 0.000 0.323 203 G C 0.398 174.883 174.900 -0.691 0.000 1.198 203 G CA -0.548 43.905 45.100 -1.079 0.000 0.959 203 G HN 0.824 nan 8.290 nan 0.000 0.482 204 G N -0.351 108.110 108.800 -0.566 0.000 3.199 204 G HA2 0.218 4.178 3.960 0.001 0.000 0.184 204 G HA3 0.218 4.178 3.960 0.001 0.000 0.184 204 G C -0.191 174.755 174.900 0.077 0.000 1.974 204 G CA -0.030 44.908 45.100 -0.271 0.000 0.885 204 G HN 0.565 nan 8.290 nan 0.000 0.575 205 D N 1.387 121.962 120.400 0.293 0.000 2.344 205 D HA 0.263 4.903 4.640 0.001 0.000 0.253 205 D C -0.481 176.006 176.300 0.312 0.000 1.255 205 D CA 0.206 54.415 54.000 0.348 0.000 0.894 205 D CB 0.177 41.150 40.800 0.287 0.000 1.067 205 D HN -0.006 nan 8.370 nan 0.000 0.492 206 T N 5.801 120.501 114.554 0.243 0.000 2.756 206 T HA 0.322 4.673 4.350 0.001 0.000 0.290 206 T C -0.069 174.709 174.700 0.130 0.000 0.985 206 T CA -0.709 61.492 62.100 0.167 0.000 0.955 206 T CB 0.772 69.755 68.868 0.193 0.000 0.930 206 T HN 0.440 nan 8.240 nan 0.000 0.451 207 H N 1.580 120.667 119.070 0.028 0.000 2.977 207 H HA 0.674 5.230 4.556 0.001 0.000 0.350 207 H C -1.806 173.494 175.328 -0.046 0.000 1.238 207 H CA -1.385 54.631 56.048 -0.054 0.000 1.124 207 H CB 1.135 30.797 29.762 -0.166 0.000 1.866 207 H HN 0.249 nan 8.280 nan 0.000 0.550 208 L N 1.927 123.192 121.223 0.071 0.000 2.333 208 L HA 0.296 4.636 4.340 0.001 0.000 0.280 208 L C -0.861 176.021 176.870 0.019 0.000 1.004 208 L CA -0.806 54.096 54.840 0.103 0.000 0.820 208 L CB 0.659 42.768 42.059 0.084 0.000 1.247 208 L HN 0.554 nan 8.230 nan 0.000 0.416 209 Y N 1.750 122.051 120.300 0.002 0.000 2.397 209 Y HA 0.018 4.569 4.550 0.001 0.000 0.335 209 Y C 1.936 177.744 175.900 -0.152 0.000 1.213 209 Y CA 0.681 58.677 58.100 -0.173 0.000 1.391 209 Y CB 1.041 39.189 38.460 -0.520 0.000 1.293 209 Y HN 0.713 nan 8.280 nan 0.000 0.557 210 S N 1.364 117.109 115.700 0.075 0.000 2.407 210 S HA -0.244 4.226 4.470 0.001 0.000 0.235 210 S C 1.362 175.986 174.600 0.040 0.000 1.036 210 S CA 1.785 60.014 58.200 0.049 0.000 1.013 210 S CB -0.408 62.822 63.200 0.051 0.000 0.820 210 S HN 0.799 nan 8.310 nan 0.000 0.476 211 N N 0.026 118.736 118.700 0.016 0.000 2.322 211 N HA 0.015 4.756 4.740 0.001 0.000 0.216 211 N C 0.205 175.784 175.510 0.116 0.000 1.144 211 N CA 0.260 53.327 53.050 0.028 0.000 0.830 211 N CB -0.659 37.834 38.487 0.009 0.000 1.034 211 N HN 0.554 nan 8.380 nan 0.000 0.484 212 H N -1.105 117.946 119.070 -0.032 0.000 3.233 212 H HA 0.281 4.838 4.556 0.001 0.000 0.263 212 H C 1.030 176.240 175.328 -0.197 0.000 1.168 212 H CA -0.494 55.430 56.048 -0.207 0.000 1.159 212 H CB 0.649 30.307 29.762 -0.173 0.000 1.593 212 H HN 0.013 nan 8.280 nan 0.000 0.580 213 M N 0.679 120.311 119.600 0.054 0.000 2.086 213 M HA -0.128 4.352 4.480 0.001 0.000 0.261 213 M C 1.210 177.595 176.300 0.142 0.000 1.067 213 M CA 1.379 56.738 55.300 0.098 0.000 1.116 213 M CB -0.532 32.160 32.600 0.154 0.000 1.348 213 M HN 0.263 nan 8.290 nan 0.000 0.407 214 D N 0.115 120.559 120.400 0.073 0.000 2.117 214 D HA -0.130 4.511 4.640 0.001 0.000 0.198 214 D C 2.170 178.478 176.300 0.013 0.000 0.982 214 D CA 1.058 55.101 54.000 0.072 0.000 0.828 214 D CB -0.283 40.535 40.800 0.030 0.000 0.967 214 D HN 0.337 nan 8.370 nan 0.000 0.464 215 Q N 0.060 119.783 119.800 -0.129 0.000 2.084 215 Q HA -0.065 4.275 4.340 0.001 0.000 0.202 215 Q C 2.217 178.154 176.000 -0.106 0.000 0.978 215 Q CA 1.341 57.009 55.803 -0.225 0.000 0.844 215 Q CB -0.632 27.687 28.738 -0.699 0.000 0.898 215 Q HN 0.170 nan 8.270 nan 0.000 0.426 216 T N -0.218 114.231 114.554 -0.175 0.000 2.622 216 T HA -0.189 4.161 4.350 0.001 0.000 0.266 216 T C 1.347 175.986 174.700 -0.102 0.000 1.047 216 T CA 1.866 63.938 62.100 -0.046 0.000 1.159 216 T CB -0.415 68.362 68.868 -0.152 0.000 0.863 216 T HN 0.433 nan 8.240 nan 0.000 0.422 217 H N 0.221 119.301 119.070 0.017 0.000 2.387 217 H HA 0.025 4.582 4.556 0.001 0.000 0.299 217 H C 2.031 177.366 175.328 0.013 0.000 1.090 217 H CA 1.124 57.178 56.048 0.010 0.000 1.332 217 H CB -0.291 29.470 29.762 -0.000 0.000 1.386 217 H HN 0.118 nan 8.280 nan 0.000 0.516 218 L N 0.675 121.968 121.223 0.117 0.000 2.005 218 L HA -0.185 4.156 4.340 0.001 0.000 0.207 218 L C 2.365 179.264 176.870 0.048 0.000 1.072 218 L CA 1.774 56.657 54.840 0.073 0.000 0.744 218 L CB -0.711 41.388 42.059 0.067 0.000 0.895 218 L HN 0.263 nan 8.230 nan 0.000 0.433 219 Q N -1.085 118.763 119.800 0.080 0.000 2.096 219 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 219 Q C 2.113 178.109 176.000 -0.006 0.000 0.982 219 Q CA 1.916 57.754 55.803 0.058 0.000 0.850 219 Q CB -0.251 28.588 28.738 0.168 0.000 0.901 219 Q HN 0.458 nan 8.270 nan 0.000 0.422 220 L N 0.588 121.812 121.223 0.001 0.000 2.456 220 L HA -0.062 4.278 4.340 0.001 0.000 0.224 220 L C 1.971 178.835 176.870 -0.010 0.000 1.148 220 L CA 1.721 56.550 54.840 -0.019 0.000 0.825 220 L CB -0.351 41.682 42.059 -0.044 0.000 0.937 220 L HN 0.312 nan 8.230 nan 0.000 0.450 221 S N -1.953 113.742 115.700 -0.008 0.000 2.575 221 S HA 0.151 4.622 4.470 0.001 0.000 0.215 221 S C 0.910 175.481 174.600 -0.048 0.000 0.966 221 S CA -0.435 57.760 58.200 -0.008 0.000 0.911 221 S CB -0.102 63.106 63.200 0.014 0.000 0.780 221 S HN 0.314 nan 8.310 nan 0.000 0.514 222 R N 1.183 121.614 120.500 -0.115 0.000 2.540 222 R HA 0.472 4.813 4.340 0.001 0.000 0.287 222 R C -0.526 175.694 176.300 -0.133 0.000 0.980 222 R CA -0.614 55.333 56.100 -0.254 0.000 0.966 222 R CB 0.696 30.617 30.300 -0.632 0.000 1.106 222 R HN 0.225 nan 8.270 nan 0.000 0.480 223 E N 2.964 123.140 120.200 -0.040 0.000 2.174 223 E HA 0.251 4.602 4.350 0.001 0.000 0.282 223 E C -2.256 174.437 176.600 0.155 0.000 0.992 223 E CA -2.082 54.359 56.400 0.070 0.000 0.803 223 E CB 1.622 31.377 29.700 0.091 0.000 1.090 223 E HN 0.266 nan 8.360 nan 0.000 0.396 224 P HA 0.044 nan 4.420 nan 0.000 0.266 224 P C -0.249 177.118 177.300 0.112 0.000 1.193 224 P CA 0.287 63.453 63.100 0.111 0.000 0.770 224 P CB 0.707 32.456 31.700 0.081 0.000 0.836 225 R N 2.375 122.933 120.500 0.097 0.000 2.797 225 R HA 0.531 4.872 4.340 0.001 0.000 0.251 225 R C -2.050 174.282 176.300 0.054 0.000 1.107 225 R CA -1.879 54.250 56.100 0.049 0.000 1.084 225 R CB -0.267 30.029 30.300 -0.007 0.000 1.205 225 R HN 0.352 nan 8.270 nan 0.000 0.515 226 P HA -0.045 nan 4.420 nan 0.000 0.266 226 P C -0.857 176.487 177.300 0.074 0.000 1.195 226 P CA -0.199 62.932 63.100 0.052 0.000 0.768 226 P CB 0.370 32.093 31.700 0.038 0.000 0.838 227 L N 5.887 127.160 121.223 0.082 0.000 2.453 227 L HA 0.239 4.579 4.340 0.001 0.000 0.272 227 L C -1.724 175.213 176.870 0.112 0.000 1.182 227 L CA -1.439 53.461 54.840 0.099 0.000 0.858 227 L CB -0.728 41.383 42.059 0.088 0.000 1.120 227 L HN 0.358 nan 8.230 nan 0.000 0.474 228 P HA 0.128 nan 4.420 nan 0.000 0.272 228 P C -1.335 176.027 177.300 0.103 0.000 1.254 228 P CA -0.297 62.875 63.100 0.120 0.000 0.795 228 P CB 0.451 32.213 31.700 0.103 0.000 1.022 229 K N 0.313 120.739 120.400 0.044 0.000 2.378 229 K HA 0.508 4.829 4.320 0.001 0.000 0.252 229 K C -0.771 175.774 176.600 -0.091 0.000 0.931 229 K CA -0.964 55.336 56.287 0.023 0.000 0.794 229 K CB 1.767 34.279 32.500 0.018 0.000 1.181 229 K HN 0.325 nan 8.250 nan 0.000 0.425 230 L N 3.466 124.596 121.223 -0.156 0.000 2.282 230 L HA 0.462 4.802 4.340 0.001 0.000 0.288 230 L C -0.970 175.783 176.870 -0.195 0.000 1.033 230 L CA -0.474 54.157 54.840 -0.349 0.000 0.807 230 L CB 0.700 42.321 42.059 -0.730 0.000 1.209 230 L HN 0.456 nan 8.230 nan 0.000 0.423 231 I N 6.681 127.158 120.570 -0.155 0.000 2.406 231 I HA 0.358 4.528 4.170 0.001 0.000 0.290 231 I C -0.296 175.772 176.117 -0.082 0.000 0.999 231 I CA -0.436 60.813 61.300 -0.086 0.000 1.124 231 I CB 1.498 39.457 38.000 -0.069 0.000 1.289 231 I HN 0.539 nan 8.210 nan 0.000 0.441 232 I N 6.161 126.694 120.570 -0.062 0.000 2.321 232 I HA 0.264 4.435 4.170 0.001 0.000 0.291 232 I C 1.170 177.218 176.117 -0.114 0.000 0.998 232 I CA -0.330 60.896 61.300 -0.124 0.000 1.227 232 I CB 1.149 39.115 38.000 -0.056 0.000 1.368 232 I HN 0.469 nan 8.210 nan 0.000 0.466 233 K N 5.639 125.948 120.400 -0.151 0.000 2.458 233 K HA 0.225 4.545 4.320 0.001 0.000 0.194 233 K C 0.397 176.931 176.600 -0.110 0.000 1.024 233 K CA 0.141 56.360 56.287 -0.114 0.000 1.108 233 K CB 0.334 32.761 32.500 -0.121 0.000 0.846 233 K HN 0.488 nan 8.250 nan 0.000 0.518 234 R N 0.441 120.866 120.500 -0.125 0.000 2.690 234 R HA 0.154 4.495 4.340 0.001 0.000 0.269 234 R C -1.823 174.404 176.300 -0.123 0.000 1.037 234 R CA -0.675 55.351 56.100 -0.124 0.000 0.877 234 R CB 1.353 31.555 30.300 -0.164 0.000 1.255 234 R HN -0.165 nan 8.270 nan 0.000 0.467 235 K N 3.551 123.879 120.400 -0.120 0.000 2.423 235 K HA 0.370 4.690 4.320 0.001 0.000 0.234 235 K C -2.206 174.273 176.600 -0.202 0.000 1.051 235 K CA -1.825 54.386 56.287 -0.126 0.000 1.021 235 K CB 0.957 33.421 32.500 -0.060 0.000 1.474 235 K HN 0.305 nan 8.250 nan 0.000 0.474 236 P HA 0.011 nan 4.420 nan 0.000 0.271 236 P C 0.116 177.279 177.300 -0.228 0.000 1.233 236 P CA -0.147 62.733 63.100 -0.368 0.000 0.789 236 P CB 0.688 31.997 31.700 -0.652 0.000 0.951 237 E N -0.640 119.472 120.200 -0.147 0.000 2.427 237 E HA 0.007 4.358 4.350 0.001 0.000 0.196 237 E C 0.638 177.201 176.600 -0.061 0.000 1.028 237 E CA 0.693 57.045 56.400 -0.079 0.000 0.864 237 E CB -0.051 29.623 29.700 -0.043 0.000 0.813 237 E HN 0.572 nan 8.360 nan 0.000 0.514 238 S N -0.891 114.758 115.700 -0.085 0.000 2.596 238 S HA 0.260 4.731 4.470 0.001 0.000 0.270 238 S C 0.450 174.993 174.600 -0.094 0.000 1.155 238 S CA -0.788 57.379 58.200 -0.055 0.000 0.827 238 S CB 0.920 64.156 63.200 0.059 0.000 1.130 238 S HN -0.104 nan 8.310 nan 0.000 0.467 239 I N 0.579 121.052 120.570 -0.161 0.000 2.454 239 I HA 0.145 4.315 4.170 0.001 0.000 0.254 239 I C 1.006 177.063 176.117 -0.100 0.000 1.156 239 I CA 0.673 61.921 61.300 -0.085 0.000 1.433 239 I CB -1.030 36.735 38.000 -0.392 0.000 1.082 239 I HN 0.679 nan 8.210 nan 0.000 0.432 240 F N -0.050 120.016 119.950 0.193 0.000 2.811 240 F HA 0.069 4.597 4.527 0.002 0.000 0.301 240 F C 1.626 177.505 175.800 0.133 0.000 1.151 240 F CA 0.420 58.516 58.000 0.160 0.000 1.412 240 F CB -0.719 38.344 39.000 0.104 0.000 1.113 240 F HN 0.117 nan 8.300 nan 0.000 0.579 241 D N -2.255 118.236 120.400 0.153 0.000 2.398 241 D HA 0.040 4.681 4.640 0.001 0.000 0.210 241 D C -0.026 176.236 176.300 -0.063 0.000 1.094 241 D CA 0.054 54.069 54.000 0.025 0.000 0.839 241 D CB 0.035 40.794 40.800 -0.068 0.000 0.963 241 D HN 0.060 nan 8.370 nan 0.000 0.506 242 Y N 1.190 121.532 120.300 0.071 0.000 2.457 242 Y HA 0.248 4.798 4.550 0.001 0.000 0.341 242 Y C 1.078 177.040 175.900 0.104 0.000 1.240 242 Y CA 0.222 58.346 58.100 0.041 0.000 1.437 242 Y CB 0.580 39.133 38.460 0.154 0.000 1.328 242 Y HN -0.319 nan 8.280 nan 0.000 0.588 243 R N 1.430 122.050 120.500 0.200 0.000 2.854 243 R HA 0.212 4.553 4.340 0.001 0.000 0.271 243 R C 0.426 176.888 176.300 0.269 0.000 0.996 243 R CA -0.842 55.393 56.100 0.225 0.000 0.961 243 R CB 0.956 31.334 30.300 0.129 0.000 1.182 243 R HN 0.722 nan 8.270 nan 0.000 0.479 244 F N 1.948 122.027 119.950 0.215 0.000 2.154 244 F HA -0.201 4.327 4.527 0.002 0.000 0.301 244 F C 1.304 177.213 175.800 0.181 0.000 1.087 244 F CA 1.894 60.006 58.000 0.186 0.000 1.274 244 F CB 0.304 39.356 39.000 0.087 0.000 1.009 244 F HN 0.565 nan 8.300 nan 0.000 0.485 245 E N 0.177 120.408 120.200 0.053 0.000 2.409 245 E HA -0.129 4.222 4.350 0.001 0.000 0.198 245 E C 1.477 177.967 176.600 -0.184 0.000 1.024 245 E CA 0.937 57.296 56.400 -0.069 0.000 0.861 245 E CB -0.583 29.144 29.700 0.045 0.000 0.788 245 E HN 0.470 nan 8.360 nan 0.000 0.521 246 D N -0.555 119.676 120.400 -0.281 0.000 2.347 246 D HA -0.024 4.616 4.640 0.001 0.000 0.215 246 D C -0.346 175.582 176.300 -0.620 0.000 0.976 246 D CA 0.493 54.220 54.000 -0.455 0.000 0.884 246 D CB 0.093 40.557 40.800 -0.560 0.000 0.915 246 D HN 0.141 nan 8.370 nan 0.000 0.526 247 F N 0.434 120.233 119.950 -0.253 0.000 2.469 247 F HA 0.443 4.971 4.527 0.001 0.000 0.332 247 F C 0.474 176.072 175.800 -0.336 0.000 1.103 247 F CA -1.109 56.705 58.000 -0.310 0.000 0.979 247 F CB 1.785 40.542 39.000 -0.405 0.000 1.137 247 F HN -0.401 nan 8.300 nan 0.000 0.463 248 E N 2.314 122.455 120.200 -0.099 0.000 2.272 248 E HA 0.607 4.958 4.350 0.001 0.000 0.269 248 E C -1.793 174.706 176.600 -0.169 0.000 0.877 248 E CA -0.642 55.681 56.400 -0.129 0.000 0.755 248 E CB 1.957 31.599 29.700 -0.097 0.000 1.192 248 E HN 0.564 nan 8.360 nan 0.000 0.422 249 I N 3.268 123.737 120.570 -0.168 0.000 2.354 249 I HA 0.330 4.501 4.170 0.001 0.000 0.292 249 I C -0.731 175.339 176.117 -0.079 0.000 0.989 249 I CA -0.231 60.957 61.300 -0.187 0.000 1.188 249 I CB 0.908 38.745 38.000 -0.273 0.000 1.342 249 I HN 0.420 nan 8.210 nan 0.000 0.457 250 E N 4.762 124.930 120.200 -0.053 0.000 2.207 250 E HA 0.466 4.816 4.350 0.001 0.000 0.270 250 E C 0.384 177.004 176.600 0.033 0.000 0.927 250 E CA -0.110 56.287 56.400 -0.006 0.000 0.799 250 E CB 1.746 31.438 29.700 -0.013 0.000 1.172 250 E HN 0.827 nan 8.360 nan 0.000 0.404 251 G N 2.272 111.100 108.800 0.046 0.000 2.221 251 G HA2 -0.319 3.642 3.960 0.001 0.000 0.265 251 G HA3 -0.319 3.642 3.960 0.001 0.000 0.265 251 G C -0.369 174.596 174.900 0.109 0.000 1.041 251 G CA 0.529 45.663 45.100 0.058 0.000 0.807 251 G HN 0.421 nan 8.290 nan 0.000 0.502 252 Y N 1.056 121.339 120.300 -0.028 0.000 2.425 252 Y HA 0.547 5.098 4.550 0.001 0.000 0.347 252 Y C -0.161 175.715 175.900 -0.041 0.000 0.976 252 Y CA -1.650 56.429 58.100 -0.036 0.000 1.190 252 Y CB 1.444 39.877 38.460 -0.046 0.000 1.136 252 Y HN 0.107 nan 8.280 nan 0.000 0.517 253 D N 8.836 129.062 120.400 -0.290 0.000 2.441 253 D HA 0.305 4.946 4.640 0.001 0.000 0.287 253 D C -2.954 173.074 176.300 -0.453 0.000 1.198 253 D CA -1.886 51.926 54.000 -0.314 0.000 0.894 253 D CB 0.892 41.593 40.800 -0.166 0.000 1.070 253 D HN 0.271 nan 8.370 nan 0.000 0.499 254 P HA 0.214 nan 4.420 nan 0.000 0.281 254 P C 0.111 177.245 177.300 -0.276 0.000 1.264 254 P CA -0.415 62.379 63.100 -0.511 0.000 0.824 254 P CB 1.327 32.586 31.700 -0.735 0.000 1.092 255 H N 0.019 118.990 119.070 -0.165 0.000 2.703 255 H HA 0.167 4.724 4.556 0.001 0.000 0.377 255 H C -1.766 173.512 175.328 -0.083 0.000 1.392 255 H CA -0.683 55.311 56.048 -0.090 0.000 1.458 255 H CB -0.503 29.232 29.762 -0.046 0.000 1.529 255 H HN 0.318 nan 8.280 nan 0.000 0.619 256 P HA 0.047 nan 4.420 nan 0.000 0.272 256 P C 0.194 177.531 177.300 0.060 0.000 1.230 256 P CA -0.226 62.904 63.100 0.052 0.000 0.788 256 P CB 0.310 32.046 31.700 0.060 0.000 0.949 257 G N 1.004 109.838 108.800 0.056 0.000 2.636 257 G HA2 0.459 4.419 3.960 0.001 0.000 0.246 257 G HA3 0.459 4.419 3.960 0.001 0.000 0.246 257 G C -0.672 174.289 174.900 0.101 0.000 1.216 257 G CA -0.455 44.689 45.100 0.074 0.000 0.854 257 G HN 0.420 nan 8.290 nan 0.000 0.572 258 I N 0.761 121.416 120.570 0.141 0.000 2.499 258 I HA 0.300 4.470 4.170 0.001 0.000 0.288 258 I C -0.291 175.958 176.117 0.221 0.000 1.048 258 I CA -1.036 60.375 61.300 0.185 0.000 1.062 258 I CB 2.239 40.410 38.000 0.286 0.000 1.238 258 I HN 0.373 nan 8.210 nan 0.000 0.426 259 K N 4.890 125.379 120.400 0.148 0.000 2.098 259 K HA 0.936 5.257 4.320 0.001 0.000 0.258 259 K C -0.818 175.841 176.600 0.097 0.000 0.973 259 K CA -0.685 55.690 56.287 0.147 0.000 0.898 259 K CB 2.617 35.179 32.500 0.103 0.000 1.057 259 K HN 0.623 nan 8.250 nan 0.000 0.447 260 A N 1.878 124.760 122.820 0.103 0.000 2.539 260 A HA 0.614 4.935 4.320 0.001 0.000 0.296 260 A C -2.715 174.927 177.584 0.096 0.000 1.073 260 A CA -1.307 50.730 52.037 0.000 0.000 0.700 260 A CB 1.120 19.925 19.000 -0.324 0.000 1.296 260 A HN 0.643 nan 8.150 nan 0.000 0.405 261 P HA 0.428 nan 4.420 nan 0.000 0.279 261 P C -0.535 176.886 177.300 0.203 0.000 1.239 261 P CA -0.161 63.018 63.100 0.132 0.000 0.789 261 P CB 0.941 32.687 31.700 0.077 0.000 0.933 262 V N 1.971 121.951 119.914 0.111 0.000 2.498 262 V HA 0.435 4.556 4.120 0.001 0.000 0.279 262 V C 0.815 176.892 176.094 -0.028 0.000 1.048 262 V CA -0.623 61.734 62.300 0.096 0.000 0.967 262 V CB 0.608 32.504 31.823 0.121 0.000 0.988 262 V HN 0.769 nan 8.190 nan 0.000 0.473 263 A N 6.152 128.860 122.820 -0.186 0.000 2.301 263 A HA 0.816 5.137 4.320 0.001 0.000 0.298 263 A C -0.376 177.203 177.584 -0.009 0.000 1.185 263 A CA -0.380 51.489 52.037 -0.279 0.000 0.830 263 A CB 0.178 18.715 19.000 -0.771 0.000 1.112 263 A HN 0.748 nan 8.150 nan 0.000 0.508 264 I N 0.000 120.567 120.570 -0.005 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.307 61.300 0.011 0.000 1.566 264 I CB 0.000 37.872 38.000 -0.214 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494