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 2tsc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRAPESIF 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 0.000 176.418 176.300 0.196 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.699 32.600 0.164 0.000 1.302 2 K N 2.513 122.998 120.400 0.141 0.000 2.020 2 K HA -0.190 4.130 4.320 0.000 0.000 0.212 2 K C 0.947 177.594 176.600 0.079 0.000 1.050 2 K CA 2.724 59.066 56.287 0.093 0.000 0.929 2 K CB -0.591 31.946 32.500 0.062 0.000 0.714 2 K HN 0.872 nan 8.250 nan 0.000 0.443 3 Q N -0.045 119.814 119.800 0.098 0.000 2.083 3 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 3 Q C 2.155 178.210 176.000 0.091 0.000 0.969 3 Q CA 1.628 57.463 55.803 0.053 0.000 0.838 3 Q CB -0.620 28.101 28.738 -0.027 0.000 0.900 3 Q HN 0.552 nan 8.270 nan 0.000 0.436 4 Y N 0.066 120.401 120.300 0.058 0.000 2.165 4 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 4 Y C 1.665 177.547 175.900 -0.030 0.000 1.155 4 Y CA 0.910 59.013 58.100 0.005 0.000 1.164 4 Y CB 0.057 38.519 38.460 0.003 0.000 0.978 4 Y HN 0.127 nan 8.280 nan 0.000 0.513 5 L N 0.631 121.784 121.223 -0.118 0.000 2.109 5 L HA -0.130 4.210 4.340 0.000 0.000 0.207 5 L C 2.255 179.019 176.870 -0.177 0.000 1.086 5 L CA 1.728 56.464 54.840 -0.174 0.000 0.760 5 L CB -0.886 41.160 42.059 -0.021 0.000 0.910 5 L HN 0.262 nan 8.230 nan 0.000 0.437 6 E N -1.051 119.085 120.200 -0.108 0.000 2.110 6 E HA -0.248 4.102 4.350 0.000 0.000 0.193 6 E C 2.074 178.583 176.600 -0.152 0.000 0.988 6 E CA 1.090 57.439 56.400 -0.086 0.000 0.804 6 E CB -0.117 29.565 29.700 -0.030 0.000 0.745 6 E HN 0.293 nan 8.360 nan 0.000 0.458 7 L N 0.234 121.318 121.223 -0.231 0.000 2.093 7 L HA -0.079 4.261 4.340 0.000 0.000 0.208 7 L C 2.078 178.755 176.870 -0.321 0.000 1.085 7 L CA 1.536 56.159 54.840 -0.363 0.000 0.755 7 L CB -0.271 41.520 42.059 -0.447 0.000 0.904 7 L HN 0.192 nan 8.230 nan 0.000 0.435 8 M N -1.069 118.316 119.600 -0.359 0.000 2.108 8 M HA -0.271 4.209 4.480 0.000 0.000 0.261 8 M C 2.307 178.508 176.300 -0.166 0.000 1.066 8 M CA 2.029 57.159 55.300 -0.282 0.000 1.107 8 M CB -0.046 32.362 32.600 -0.321 0.000 1.356 8 M HN 0.399 nan 8.290 nan 0.000 0.406 9 Q N 0.267 119.985 119.800 -0.137 0.000 2.123 9 Q HA -0.163 4.178 4.340 0.000 0.000 0.199 9 Q C 1.822 177.781 176.000 -0.069 0.000 0.966 9 Q CA 1.660 57.417 55.803 -0.077 0.000 0.845 9 Q CB -0.082 28.625 28.738 -0.052 0.000 0.907 9 Q HN 0.348 nan 8.270 nan 0.000 0.439 10 K N -0.842 119.501 120.400 -0.095 0.000 2.074 10 K HA -0.158 4.162 4.320 0.000 0.000 0.209 10 K C 1.777 178.338 176.600 -0.064 0.000 1.048 10 K CA 1.590 57.830 56.287 -0.079 0.000 0.926 10 K CB -0.100 32.327 32.500 -0.120 0.000 0.713 10 K HN 0.135 nan 8.250 nan 0.000 0.444 11 V N 1.578 121.440 119.914 -0.087 0.000 2.295 11 V HA -0.261 3.860 4.120 0.000 0.000 0.246 11 V C 2.287 178.362 176.094 -0.031 0.000 1.049 11 V CA 1.653 63.920 62.300 -0.055 0.000 1.024 11 V CB -0.372 31.410 31.823 -0.068 0.000 0.648 11 V HN 0.326 nan 8.190 nan 0.000 0.447 12 L N -0.251 120.950 121.223 -0.038 0.000 2.017 12 L HA -0.162 4.178 4.340 0.000 0.000 0.208 12 L C 2.416 179.286 176.870 0.001 0.000 1.073 12 L CA 1.617 56.448 54.840 -0.015 0.000 0.745 12 L CB -0.797 41.253 42.059 -0.014 0.000 0.894 12 L HN 0.353 nan 8.230 nan 0.000 0.432 13 D N 0.183 120.580 120.400 -0.005 0.000 2.097 13 D HA -0.147 4.493 4.640 0.000 0.000 0.197 13 D C 1.657 177.960 176.300 0.005 0.000 0.984 13 D CA 1.370 55.372 54.000 0.002 0.000 0.826 13 D CB 0.002 40.801 40.800 -0.001 0.000 0.973 13 D HN 0.460 nan 8.370 nan 0.000 0.460 14 E N 0.139 120.340 120.200 0.002 0.000 2.526 14 E HA 0.263 4.613 4.350 0.000 0.000 0.208 14 E C 0.932 177.541 176.600 0.016 0.000 0.997 14 E CA -0.283 56.123 56.400 0.011 0.000 0.961 14 E CB 0.955 30.664 29.700 0.016 0.000 1.030 14 E HN 0.014 nan 8.360 nan 0.000 0.483 15 G N 1.194 110.000 108.800 0.011 0.000 2.491 15 G HA2 0.117 4.077 3.960 0.000 0.000 0.238 15 G HA3 0.117 4.077 3.960 0.000 0.000 0.238 15 G C -0.066 174.844 174.900 0.017 0.000 1.277 15 G CA -0.039 45.071 45.100 0.017 0.000 0.851 15 G HN -0.075 nan 8.290 nan 0.000 0.573 16 T N 1.209 115.775 114.554 0.020 0.000 2.867 16 T HA 0.294 4.644 4.350 0.000 0.000 0.282 16 T C 0.300 175.001 174.700 0.002 0.000 1.000 16 T CA -0.268 61.839 62.100 0.012 0.000 1.042 16 T CB 1.605 70.482 68.868 0.014 0.000 0.973 16 T HN 0.570 nan 8.240 nan 0.000 0.465 17 Q N 2.451 122.250 119.800 -0.001 0.000 2.263 17 Q HA 0.182 4.523 4.340 0.000 0.000 0.270 17 Q C -0.623 175.368 176.000 -0.015 0.000 1.104 17 Q CA 0.582 56.381 55.803 -0.007 0.000 0.909 17 Q CB 0.122 28.859 28.738 -0.001 0.000 1.214 17 Q HN 0.411 nan 8.270 nan 0.000 0.400 18 K N 2.934 123.316 120.400 -0.030 0.000 2.375 18 K HA 0.319 4.639 4.320 0.000 0.000 0.249 18 K C -0.855 175.724 176.600 -0.034 0.000 0.942 18 K CA -0.915 55.350 56.287 -0.037 0.000 0.806 18 K CB 1.526 33.995 32.500 -0.052 0.000 1.227 18 K HN 0.524 nan 8.250 nan 0.000 0.430 19 N N 2.298 120.985 118.700 -0.021 0.000 2.414 19 N HA 0.023 4.763 4.740 0.000 0.000 0.256 19 N C -1.272 174.233 175.510 -0.008 0.000 1.029 19 N CA -0.125 52.922 53.050 -0.004 0.000 0.948 19 N CB 0.959 39.448 38.487 0.003 0.000 1.102 19 N HN 0.574 nan 8.380 nan 0.000 0.496 20 D N 1.800 122.203 120.400 0.006 0.000 2.312 20 D HA 0.103 4.743 4.640 0.000 0.000 0.248 20 D C 1.582 177.917 176.300 0.057 0.000 1.086 20 D CA -0.433 53.581 54.000 0.023 0.000 0.948 20 D CB 1.092 41.937 40.800 0.075 0.000 1.162 20 D HN 0.604 nan 8.370 nan 0.000 0.446 21 R N 0.210 120.754 120.500 0.074 0.000 2.115 21 R HA -0.047 4.293 4.340 0.000 0.000 0.230 21 R C 1.358 177.719 176.300 0.101 0.000 1.111 21 R CA 1.263 57.414 56.100 0.084 0.000 0.976 21 R CB -0.704 29.657 30.300 0.101 0.000 0.870 21 R HN 0.307 nan 8.270 nan 0.000 0.445 22 T N -0.174 114.458 114.554 0.130 0.000 3.055 22 T HA 0.111 4.462 4.350 0.000 0.000 0.265 22 T C 1.195 175.948 174.700 0.088 0.000 1.111 22 T CA 1.126 63.299 62.100 0.121 0.000 1.118 22 T CB -0.057 68.904 68.868 0.154 0.000 0.909 22 T HN 0.709 nan 8.240 nan 0.000 0.501 23 G N 0.890 109.743 108.800 0.087 0.000 2.143 23 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 23 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 23 G C 0.872 175.811 174.900 0.066 0.000 0.991 23 G CA 0.759 45.896 45.100 0.062 0.000 0.689 23 G HN 0.492 nan 8.290 nan 0.000 0.522 24 T N -0.167 114.449 114.554 0.105 0.000 3.009 24 T HA 0.448 4.798 4.350 0.000 0.000 0.258 24 T C 1.585 176.354 174.700 0.116 0.000 1.063 24 T CA 1.740 63.911 62.100 0.119 0.000 1.139 24 T CB -0.036 68.938 68.868 0.177 0.000 0.890 24 T HN 2.191 nan 8.240 nan 0.000 0.471 25 G N 0.410 109.269 108.800 0.099 0.000 2.719 25 G HA2 0.047 4.007 3.960 0.000 0.000 0.686 25 G HA3 0.047 4.007 3.960 0.000 0.000 0.686 25 G C -0.467 174.433 174.900 -0.000 0.000 1.201 25 G CA -0.470 44.651 45.100 0.034 0.000 0.768 25 G HN 0.393 nan 8.290 nan 0.000 0.629 26 T N 0.728 115.238 114.554 -0.074 0.000 2.843 26 T HA 0.667 5.017 4.350 0.000 0.000 0.302 26 T C -0.493 174.167 174.700 -0.068 0.000 1.232 26 T CA -0.665 61.349 62.100 -0.143 0.000 1.009 26 T CB 1.293 69.964 68.868 -0.328 0.000 1.254 26 T HN 0.779 nan 8.240 nan 0.000 0.504 27 L N 2.133 123.331 121.223 -0.041 0.000 2.305 27 L HA 0.737 5.077 4.340 0.000 0.000 0.284 27 L C -0.129 176.753 176.870 0.019 0.000 1.013 27 L CA -0.495 54.340 54.840 -0.008 0.000 0.819 27 L CB 1.759 43.817 42.059 -0.003 0.000 1.227 27 L HN 0.467 nan 8.230 nan 0.000 0.417 28 S N 3.576 119.295 115.700 0.031 0.000 2.570 28 S HA 0.824 5.294 4.470 0.000 0.000 0.286 28 S C -0.808 173.842 174.600 0.083 0.000 1.099 28 S CA -0.567 57.678 58.200 0.076 0.000 0.913 28 S CB 1.787 65.020 63.200 0.055 0.000 1.085 28 S HN 0.500 nan 8.310 nan 0.000 0.480 29 I N 0.313 120.954 120.570 0.117 0.000 2.934 29 I HA 0.734 4.904 4.170 0.000 0.000 0.306 29 I C -1.597 174.654 176.117 0.224 0.000 1.110 29 I CA -1.057 60.322 61.300 0.132 0.000 1.019 29 I CB 2.017 40.063 38.000 0.077 0.000 1.227 29 I HN 0.625 nan 8.210 nan 0.000 0.434 30 F N 3.822 123.804 119.950 0.053 0.000 2.449 30 F HA 0.724 5.251 4.527 0.000 0.000 0.342 30 F C 0.510 176.338 175.800 0.046 0.000 1.127 30 F CA 0.003 58.031 58.000 0.046 0.000 0.975 30 F CB 1.412 40.431 39.000 0.030 0.000 1.146 30 F HN 1.015 nan 8.300 nan 0.000 0.444 31 G N 5.288 113.697 108.800 -0.652 0.000 3.429 31 G HA2 -0.164 3.796 3.960 0.000 0.000 0.605 31 G HA3 -0.164 3.796 3.960 0.000 0.000 0.605 31 G C -1.516 173.311 174.900 -0.122 0.000 0.973 31 G CA -0.349 44.460 45.100 -0.486 0.000 0.774 31 G HN 1.079 nan 8.290 nan 0.000 0.422 32 H N 1.711 120.667 119.070 -0.189 0.000 2.961 32 H HA 0.729 5.285 4.556 0.000 0.000 0.371 32 H C -0.883 174.435 175.328 -0.015 0.000 1.190 32 H CA -0.580 55.459 56.048 -0.015 0.000 1.138 32 H CB 2.473 32.337 29.762 0.170 0.000 1.816 32 H HN 0.677 nan 8.280 nan 0.000 0.551 33 Q N 4.036 123.414 119.800 -0.703 0.000 2.309 33 Q HA 0.446 4.786 4.340 0.000 0.000 0.273 33 Q C -1.530 174.298 176.000 -0.287 0.000 1.040 33 Q CA -0.841 54.766 55.803 -0.327 0.000 0.834 33 Q CB 2.585 31.146 28.738 -0.295 0.000 1.345 33 Q HN 0.705 nan 8.270 nan 0.000 0.414 34 M N 1.509 121.075 119.600 -0.055 0.000 2.531 34 M HA 0.656 5.136 4.480 0.000 0.000 0.286 34 M C -1.908 174.166 176.300 -0.377 0.000 1.232 34 M CA -0.920 54.253 55.300 -0.212 0.000 0.877 34 M CB 2.811 35.344 32.600 -0.112 0.000 1.726 34 M HN 0.582 nan 8.290 nan 0.000 0.463 35 R N 2.111 122.260 120.500 -0.586 0.000 2.561 35 R HA 0.729 5.069 4.340 0.000 0.000 0.297 35 R C -2.350 173.560 176.300 -0.649 0.000 0.969 35 R CA -0.373 55.443 56.100 -0.474 0.000 0.879 35 R CB 1.701 31.845 30.300 -0.260 0.000 1.178 35 R HN 0.795 nan 8.270 nan 0.000 0.445 36 F N 2.783 122.730 119.950 -0.004 0.000 2.477 36 F HA 0.305 4.832 4.527 0.000 0.000 0.335 36 F C 0.277 176.114 175.800 0.063 0.000 1.130 36 F CA -1.012 57.018 58.000 0.050 0.000 0.948 36 F CB 1.636 40.701 39.000 0.108 0.000 1.154 36 F HN 0.410 nan 8.300 nan 0.000 0.439 37 N N 3.389 122.203 118.700 0.190 0.000 2.408 37 N HA 0.121 4.861 4.740 0.000 0.000 0.257 37 N C 0.485 176.094 175.510 0.165 0.000 1.064 37 N CA -0.199 52.934 53.050 0.139 0.000 0.952 37 N CB 0.947 39.481 38.487 0.079 0.000 1.093 37 N HN 0.547 nan 8.380 nan 0.000 0.490 38 L N 2.770 124.090 121.223 0.162 0.000 2.275 38 L HA 0.017 4.357 4.340 0.000 0.000 0.215 38 L C 2.016 178.978 176.870 0.153 0.000 1.119 38 L CA 1.190 56.128 54.840 0.163 0.000 0.790 38 L CB -0.676 41.462 42.059 0.132 0.000 0.919 38 L HN 0.631 nan 8.230 nan 0.000 0.443 39 Q N -0.559 119.309 119.800 0.113 0.000 2.230 39 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 39 Q C 1.298 177.360 176.000 0.103 0.000 0.963 39 Q CA 0.964 56.826 55.803 0.099 0.000 0.866 39 Q CB -0.144 28.639 28.738 0.074 0.000 0.931 39 Q HN 0.506 nan 8.270 nan 0.000 0.452 40 D N -0.075 120.389 120.400 0.107 0.000 2.363 40 D HA 0.170 4.810 4.640 0.000 0.000 0.220 40 D C 0.640 177.006 176.300 0.111 0.000 0.994 40 D CA 0.879 54.939 54.000 0.100 0.000 0.890 40 D CB 0.500 41.357 40.800 0.094 0.000 0.906 40 D HN 0.250 nan 8.370 nan 0.000 0.530 41 G N 0.132 109.013 108.800 0.134 0.000 2.348 41 G HA2 -0.049 3.911 3.960 0.000 0.000 0.606 41 G HA3 -0.049 3.911 3.960 0.000 0.000 0.606 41 G C -1.266 173.728 174.900 0.157 0.000 1.466 41 G CA -1.177 44.008 45.100 0.143 0.000 0.950 41 G HN 0.053 nan 8.290 nan 0.000 0.657 42 F N 3.617 123.562 119.950 -0.009 0.000 2.541 42 F HA 0.469 4.996 4.527 0.000 0.000 0.378 42 F C -1.024 174.704 175.800 -0.120 0.000 1.068 42 F CA -1.293 56.656 58.000 -0.086 0.000 1.199 42 F CB 1.284 40.169 39.000 -0.191 0.000 1.091 42 F HN 0.223 nan 8.300 nan 0.000 0.555 43 P HA 0.046 nan 4.420 nan 0.000 0.230 43 P C -0.910 176.069 177.300 -0.536 0.000 1.791 43 P CA -0.027 62.756 63.100 -0.529 0.000 1.020 43 P CB 0.255 31.542 31.700 -0.688 0.000 1.977 44 L N 4.374 125.431 121.223 -0.278 0.000 2.295 44 L HA 0.267 4.607 4.340 0.000 0.000 0.285 44 L C 0.204 176.990 176.870 -0.139 0.000 1.035 44 L CA -0.907 53.777 54.840 -0.261 0.000 0.806 44 L CB 1.602 43.461 42.059 -0.334 0.000 1.214 44 L HN 0.052 nan 8.230 nan 0.000 0.426 45 V N 2.265 122.079 119.914 -0.167 0.000 2.763 45 V HA 0.281 4.401 4.120 0.000 0.000 0.306 45 V C 1.014 177.199 176.094 0.151 0.000 1.059 45 V CA 0.591 62.843 62.300 -0.081 0.000 1.138 45 V CB 0.533 32.190 31.823 -0.276 0.000 0.940 45 V HN 1.016 nan 8.190 nan 0.000 0.489 46 T N -0.705 113.943 114.554 0.157 0.000 3.001 46 T HA -0.006 4.344 4.350 0.000 0.000 0.251 46 T C 1.271 176.093 174.700 0.204 0.000 1.040 46 T CA 0.648 62.841 62.100 0.154 0.000 0.985 46 T CB -0.455 68.498 68.868 0.142 0.000 1.011 46 T HN 0.957 nan 8.240 nan 0.000 0.509 47 T N 0.920 115.561 114.554 0.146 0.000 3.160 47 T HA 0.248 4.598 4.350 0.000 0.000 0.257 47 T C 0.233 174.951 174.700 0.029 0.000 1.147 47 T CA -0.170 61.947 62.100 0.028 0.000 1.064 47 T CB -0.547 68.317 68.868 -0.008 0.000 0.949 47 T HN 0.698 nan 8.240 nan 0.000 0.526 48 K N 0.412 120.847 120.400 0.058 0.000 2.557 48 K HA 0.458 4.778 4.320 0.000 0.000 0.261 48 K C -1.153 175.448 176.600 0.002 0.000 0.932 48 K CA -1.083 55.222 56.287 0.029 0.000 0.829 48 K CB 1.800 34.290 32.500 -0.017 0.000 1.358 48 K HN -0.024 nan 8.250 nan 0.000 0.430 49 R N 1.732 122.212 120.500 -0.034 0.000 2.401 49 R HA 0.216 4.557 4.340 0.000 0.000 0.299 49 R C -1.028 175.185 176.300 -0.144 0.000 1.064 49 R CA -0.218 55.821 56.100 -0.103 0.000 1.000 49 R CB 0.382 30.592 30.300 -0.150 0.000 0.973 49 R HN 0.716 nan 8.270 nan 0.000 0.438 50 C N 4.016 123.312 119.300 -0.006 0.000 2.358 50 C HA 0.384 4.844 4.460 0.000 0.000 0.342 50 C C -0.733 174.086 174.990 -0.286 0.000 1.234 50 C CA -0.574 58.363 59.018 -0.134 0.000 1.969 50 C CB 0.485 28.169 27.740 -0.095 0.000 2.346 50 C HN 0.859 nan 8.230 nan 0.000 0.525 51 H N 3.448 122.537 119.070 0.032 0.000 2.661 51 H HA 0.250 4.807 4.556 0.000 0.000 0.290 51 H C 0.724 176.026 175.328 -0.043 0.000 1.082 51 H CA -0.322 55.744 56.048 0.029 0.000 1.234 51 H CB 0.657 30.451 29.762 0.053 0.000 1.387 51 H HN 0.670 nan 8.280 nan 0.000 0.476 52 L N 3.429 124.659 121.223 0.011 0.000 2.376 52 L HA -0.064 4.276 4.340 0.000 0.000 0.219 52 L C 2.460 179.366 176.870 0.059 0.000 1.133 52 L CA 0.833 55.638 54.840 -0.058 0.000 0.816 52 L CB -0.141 41.833 42.059 -0.142 0.000 0.933 52 L HN 0.566 nan 8.230 nan 0.000 0.449 53 R N -0.150 120.450 120.500 0.168 0.000 2.092 53 R HA -0.133 4.208 4.340 0.000 0.000 0.231 53 R C 1.984 178.333 176.300 0.081 0.000 1.119 53 R CA 1.732 57.904 56.100 0.120 0.000 0.970 53 R CB -0.764 29.454 30.300 -0.136 0.000 0.864 53 R HN 0.549 nan 8.270 nan 0.000 0.440 54 S N 0.696 116.444 115.700 0.081 0.000 2.414 54 S HA -0.003 4.467 4.470 0.000 0.000 0.227 54 S C 2.025 176.653 174.600 0.046 0.000 1.022 54 S CA 0.740 59.026 58.200 0.144 0.000 0.958 54 S CB -0.285 63.049 63.200 0.224 0.000 0.797 54 S HN 0.316 nan 8.310 nan 0.000 0.493 55 I N 1.673 122.078 120.570 -0.275 0.000 2.286 55 I HA -0.077 4.093 4.170 0.000 0.000 0.245 55 I C 2.502 178.466 176.117 -0.255 0.000 1.104 55 I CA 0.714 61.679 61.300 -0.558 0.000 1.397 55 I CB -0.432 37.105 38.000 -0.771 0.000 1.072 55 I HN 0.276 nan 8.210 nan 0.000 0.417 56 I N 1.277 121.743 120.570 -0.174 0.000 2.142 56 I HA -0.305 3.866 4.170 0.000 0.000 0.240 56 I C 2.418 178.464 176.117 -0.120 0.000 1.078 56 I CA 2.201 63.404 61.300 -0.161 0.000 1.343 56 I CB -1.202 36.720 38.000 -0.131 0.000 1.046 56 I HN 0.254 nan 8.210 nan 0.000 0.405 57 H N 0.767 119.910 119.070 0.121 0.000 2.353 57 H HA -0.148 4.409 4.556 0.000 0.000 0.300 57 H C 2.251 177.693 175.328 0.189 0.000 1.090 57 H CA 1.994 58.162 56.048 0.201 0.000 1.327 57 H CB -0.144 29.675 29.762 0.095 0.000 1.383 57 H HN 0.493 nan 8.280 nan 0.000 0.508 58 E N 0.469 120.766 120.200 0.161 0.000 2.085 58 E HA -0.209 4.142 4.350 0.000 0.000 0.194 58 E C 2.021 178.448 176.600 -0.288 0.000 0.994 58 E CA 1.118 57.531 56.400 0.022 0.000 0.801 58 E CB -0.081 29.684 29.700 0.109 0.000 0.743 58 E HN 0.301 nan 8.360 nan 0.000 0.453 59 L N 0.786 121.891 121.223 -0.196 0.000 2.056 59 L HA -0.120 4.220 4.340 0.000 0.000 0.207 59 L C 2.256 179.146 176.870 0.034 0.000 1.078 59 L CA 1.356 56.133 54.840 -0.105 0.000 0.749 59 L CB -0.285 41.746 42.059 -0.048 0.000 0.901 59 L HN 0.186 nan 8.230 nan 0.000 0.433 60 L N -2.090 119.187 121.223 0.091 0.000 2.191 60 L HA -0.221 4.119 4.340 0.000 0.000 0.212 60 L C 2.328 179.242 176.870 0.073 0.000 1.103 60 L CA 1.230 56.160 54.840 0.152 0.000 0.769 60 L CB -0.768 41.435 42.059 0.240 0.000 0.908 60 L HN 0.509 nan 8.230 nan 0.000 0.438 61 W N 1.122 122.308 121.300 -0.190 0.000 2.354 61 W HA -0.223 4.438 4.660 0.001 0.000 0.315 61 W C 2.254 178.680 176.519 -0.155 0.000 1.206 61 W CA 1.383 58.549 57.345 -0.298 0.000 1.290 61 W CB -0.450 28.906 29.460 -0.174 0.000 1.152 61 W HN -0.006 nan 8.180 nan 0.000 0.489 62 F N 0.513 120.359 119.950 -0.172 0.000 2.069 62 F HA -0.193 4.334 4.527 0.001 0.000 0.298 62 F C 2.318 178.006 175.800 -0.186 0.000 1.113 62 F CA 1.489 59.211 58.000 -0.464 0.000 1.214 62 F CB -1.683 36.793 39.000 -0.874 0.000 0.978 62 F HN -0.158 nan 8.300 nan 0.000 0.474 63 L N -0.400 120.988 121.223 0.274 0.000 2.275 63 L HA -0.163 4.177 4.340 0.000 0.000 0.215 63 L C 2.220 179.310 176.870 0.367 0.000 1.119 63 L CA 0.635 55.750 54.840 0.458 0.000 0.790 63 L CB -0.580 41.745 42.059 0.445 0.000 0.919 63 L HN 0.132 nan 8.230 nan 0.000 0.443 64 Q N 0.048 119.925 119.800 0.128 0.000 2.378 64 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 64 Q C 1.614 177.571 176.000 -0.071 0.000 0.954 64 Q CA 0.888 56.696 55.803 0.008 0.000 0.901 64 Q CB -0.140 28.556 28.738 -0.070 0.000 0.981 64 Q HN 0.502 nan 8.270 nan 0.000 0.483 65 G N 1.571 110.312 108.800 -0.098 0.000 2.149 65 G HA2 -0.236 3.725 3.960 0.000 0.000 0.235 65 G HA3 -0.236 3.725 3.960 0.000 0.000 0.235 65 G C -0.669 174.084 174.900 -0.245 0.000 1.018 65 G CA 0.203 45.225 45.100 -0.130 0.000 0.728 65 G HN 0.338 nan 8.290 nan 0.000 0.508 66 D N -0.306 119.839 120.400 -0.424 0.000 2.210 66 D HA 0.621 5.261 4.640 0.000 0.000 0.249 66 D C 1.512 177.297 176.300 -0.858 0.000 1.078 66 D CA 0.659 54.339 54.000 -0.534 0.000 0.875 66 D CB 0.973 41.412 40.800 -0.602 0.000 1.175 66 D HN 0.243 nan 8.370 nan 0.000 0.440 67 T N -0.302 114.013 114.554 -0.399 0.000 3.091 67 T HA 0.182 4.532 4.350 0.000 0.000 0.277 67 T C 0.235 175.027 174.700 0.152 0.000 0.996 67 T CA -0.568 61.387 62.100 -0.242 0.000 0.897 67 T CB -0.095 68.650 68.868 -0.204 0.000 1.109 67 T HN 0.192 nan 8.240 nan 0.000 0.534 68 N N 2.058 120.931 118.700 0.288 0.000 2.419 68 N HA 0.240 4.981 4.740 0.000 0.000 0.277 68 N C 0.911 176.683 175.510 0.437 0.000 1.006 68 N CA -0.443 52.797 53.050 0.316 0.000 0.923 68 N CB 1.580 40.177 38.487 0.183 0.000 1.140 68 N HN 0.243 nan 8.380 nan 0.000 0.488 69 I N 2.488 123.161 120.570 0.172 0.000 3.334 69 I HA 0.070 4.240 4.170 0.000 0.000 0.282 69 I C 1.623 177.548 176.117 -0.321 0.000 1.313 69 I CA 0.155 61.339 61.300 -0.192 0.000 1.396 69 I CB -1.876 35.955 38.000 -0.281 0.000 1.054 69 I HN 0.423 nan 8.210 nan 0.000 0.495 70 A N 1.764 124.553 122.820 -0.050 0.000 1.852 70 A HA -0.318 4.003 4.320 0.000 0.000 0.217 70 A C 2.326 179.900 177.584 -0.017 0.000 1.215 70 A CA 2.206 54.241 52.037 -0.004 0.000 0.641 70 A CB -1.748 17.309 19.000 0.095 0.000 0.838 70 A HN 0.615 nan 8.150 nan 0.000 0.450 71 Y N 0.752 121.043 120.300 -0.016 0.000 2.173 71 Y HA -0.292 4.258 4.550 0.001 0.000 0.282 71 Y C 1.845 177.657 175.900 -0.148 0.000 1.192 71 Y CA 2.264 60.358 58.100 -0.009 0.000 1.176 71 Y CB -0.409 38.148 38.460 0.160 0.000 0.969 71 Y HN 0.255 nan 8.280 nan 0.000 0.519 72 L N -1.028 120.010 121.223 -0.309 0.000 2.023 72 L HA -0.188 4.153 4.340 0.000 0.000 0.205 72 L C 2.440 179.108 176.870 -0.337 0.000 1.073 72 L CA 1.821 56.398 54.840 -0.438 0.000 0.745 72 L CB -1.061 40.688 42.059 -0.518 0.000 0.900 72 L HN 0.230 nan 8.230 nan 0.000 0.435 73 H N 0.005 118.948 119.070 -0.213 0.000 2.353 73 H HA -0.176 4.380 4.556 0.001 0.000 0.298 73 H C 2.098 177.297 175.328 -0.215 0.000 1.103 73 H CA 1.308 57.251 56.048 -0.174 0.000 1.293 73 H CB 0.013 29.715 29.762 -0.100 0.000 1.372 73 H HN 0.410 nan 8.280 nan 0.000 0.501 74 E N 0.435 120.560 120.200 -0.124 0.000 2.267 74 E HA -0.157 4.193 4.350 0.000 0.000 0.197 74 E C 0.821 177.236 176.600 -0.307 0.000 0.998 74 E CA 1.039 57.327 56.400 -0.187 0.000 0.830 74 E CB -0.105 29.455 29.700 -0.233 0.000 0.751 74 E HN 0.613 nan 8.360 nan 0.000 0.491 75 N N -0.074 118.349 118.700 -0.460 0.000 2.203 75 N HA 0.104 4.844 4.740 0.000 0.000 0.207 75 N C -0.637 174.611 175.510 -0.436 0.000 1.130 75 N CA -0.070 52.608 53.050 -0.620 0.000 0.861 75 N CB 0.562 38.305 38.487 -1.240 0.000 1.005 75 N HN 0.072 nan 8.380 nan 0.000 0.507 76 N N -0.550 117.993 118.700 -0.261 0.000 2.776 76 N HA -0.160 4.580 4.740 0.000 0.000 0.250 76 N C -0.960 174.477 175.510 -0.122 0.000 1.112 76 N CA 0.424 53.379 53.050 -0.157 0.000 0.733 76 N CB -0.803 37.585 38.487 -0.164 0.000 1.097 76 N HN 0.130 nan 8.380 nan 0.000 0.558 77 V N -1.203 118.636 119.914 -0.126 0.000 2.350 77 V HA 0.418 4.539 4.120 0.000 0.000 0.276 77 V C 0.907 177.010 176.094 0.016 0.000 1.028 77 V CA 0.211 62.474 62.300 -0.062 0.000 0.860 77 V CB 1.722 33.524 31.823 -0.036 0.000 0.990 77 V HN 0.135 nan 8.190 nan 0.000 0.453 78 T N 6.128 120.698 114.554 0.027 0.000 3.086 78 T HA 0.122 4.473 4.350 0.000 0.000 0.250 78 T C 1.654 176.376 174.700 0.036 0.000 1.074 78 T CA 1.086 63.225 62.100 0.064 0.000 0.988 78 T CB -0.427 68.443 68.868 0.003 0.000 0.988 78 T HN 0.877 nan 8.240 nan 0.000 0.530 79 I N -1.910 118.643 120.570 -0.029 0.000 2.145 79 I HA -0.171 3.999 4.170 0.000 0.000 0.244 79 I C 1.619 177.636 176.117 -0.166 0.000 1.075 79 I CA 1.676 62.878 61.300 -0.163 0.000 1.332 79 I CB -0.448 37.359 38.000 -0.322 0.000 1.033 79 I HN 0.224 nan 8.210 nan 0.000 0.410 80 W N 1.495 122.874 121.300 0.132 0.000 3.388 80 W HA 0.147 4.807 4.660 0.001 0.000 0.324 80 W C 1.621 178.312 176.519 0.287 0.000 1.250 80 W CA -0.381 57.136 57.345 0.286 0.000 1.809 80 W CB -0.071 29.469 29.460 0.134 0.000 1.083 80 W HN 0.122 nan 8.180 nan 0.000 0.685 81 D N 0.808 121.385 120.400 0.295 0.000 2.117 81 D HA -0.180 4.460 4.640 0.000 0.000 0.197 81 D C 1.864 178.174 176.300 0.016 0.000 0.987 81 D CA 1.371 55.478 54.000 0.177 0.000 0.829 81 D CB -0.209 40.669 40.800 0.129 0.000 0.961 81 D HN 0.322 nan 8.370 nan 0.000 0.460 82 E N -0.467 119.568 120.200 -0.274 0.000 2.478 82 E HA -0.121 4.229 4.350 0.000 0.000 0.198 82 E C 1.589 177.725 176.600 -0.774 0.000 1.046 82 E CA 0.381 56.368 56.400 -0.689 0.000 0.870 82 E CB -0.150 28.767 29.700 -1.304 0.000 0.818 82 E HN 0.570 nan 8.360 nan 0.000 0.527 83 W N 0.703 122.130 121.300 0.213 0.000 2.993 83 W HA 0.421 5.081 4.660 0.001 0.000 0.290 83 W C 0.868 177.510 176.519 0.206 0.000 1.203 83 W CA -0.451 57.042 57.345 0.247 0.000 1.582 83 W CB 0.358 30.064 29.460 0.409 0.000 1.033 83 W HN -0.107 nan 8.180 nan 0.000 0.594 84 A N 2.077 125.100 122.820 0.338 0.000 2.304 84 A HA 0.269 4.589 4.320 0.000 0.000 0.271 84 A C 0.415 178.087 177.584 0.147 0.000 1.091 84 A CA -0.128 52.053 52.037 0.240 0.000 0.812 84 A CB 0.327 19.464 19.000 0.227 0.000 1.056 84 A HN 0.147 nan 8.150 nan 0.000 0.489 85 D N -0.172 120.301 120.400 0.121 0.000 2.376 85 D HA -0.031 4.609 4.640 0.000 0.000 0.268 85 D C 0.733 177.076 176.300 0.071 0.000 1.252 85 D CA 0.195 54.243 54.000 0.082 0.000 1.041 85 D CB 0.066 40.908 40.800 0.070 0.000 1.109 85 D HN 0.603 nan 8.370 nan 0.000 0.552 86 E N -1.356 118.875 120.200 0.053 0.000 2.358 86 E HA -0.090 4.260 4.350 0.000 0.000 0.195 86 E C 0.913 177.544 176.600 0.052 0.000 1.010 86 E CA 0.430 56.857 56.400 0.046 0.000 0.856 86 E CB -0.125 29.594 29.700 0.031 0.000 0.795 86 E HN 0.435 nan 8.360 nan 0.000 0.504 87 N N -1.033 117.701 118.700 0.056 0.000 2.353 87 N HA 0.090 4.831 4.740 0.000 0.000 0.185 87 N C 0.706 176.261 175.510 0.076 0.000 1.098 87 N CA 0.510 53.595 53.050 0.058 0.000 0.872 87 N CB 1.174 39.689 38.487 0.047 0.000 0.970 87 N HN 0.153 nan 8.380 nan 0.000 0.467 88 G N 0.430 109.284 108.800 0.091 0.000 2.130 88 G HA2 -0.205 3.756 3.960 0.000 0.000 0.216 88 G HA3 -0.205 3.756 3.960 0.000 0.000 0.216 88 G C -0.923 174.048 174.900 0.120 0.000 0.999 88 G CA -0.403 44.764 45.100 0.110 0.000 0.686 88 G HN 0.209 nan 8.290 nan 0.000 0.515 89 D N -0.580 119.883 120.400 0.105 0.000 2.193 89 D HA 0.620 5.260 4.640 0.000 0.000 0.249 89 D C 1.512 177.876 176.300 0.108 0.000 1.034 89 D CA -0.429 53.629 54.000 0.098 0.000 0.902 89 D CB 1.540 42.377 40.800 0.061 0.000 1.182 89 D HN 0.098 nan 8.370 nan 0.000 0.436 90 L N 0.774 122.049 121.223 0.087 0.000 2.609 90 L HA 0.319 4.659 4.340 0.000 0.000 0.230 90 L C 1.264 178.128 176.870 -0.009 0.000 1.087 90 L CA 0.138 55.017 54.840 0.065 0.000 0.874 90 L CB 0.105 42.185 42.059 0.035 0.000 1.114 90 L HN 0.646 nan 8.230 nan 0.000 0.488 91 G N 0.802 109.582 108.800 -0.033 0.000 2.610 91 G HA2 -0.151 3.809 3.960 0.000 0.000 0.304 91 G HA3 -0.151 3.809 3.960 0.000 0.000 0.304 91 G C -2.704 172.120 174.900 -0.127 0.000 1.309 91 G CA -0.676 44.381 45.100 -0.072 0.000 0.906 91 G HN -0.092 nan 8.290 nan 0.000 0.521 92 P HA 0.360 nan 4.420 nan 0.000 0.226 92 P C 1.045 178.195 177.300 -0.250 0.000 1.783 92 P CA 0.343 63.331 63.100 -0.188 0.000 0.980 92 P CB -0.254 31.334 31.700 -0.186 0.000 1.967 93 V N -1.480 118.266 119.914 -0.280 0.000 3.906 93 V HA 0.038 4.158 4.120 0.000 0.000 0.265 93 V C 1.516 177.382 176.094 -0.378 0.000 0.910 93 V CA -0.096 61.955 62.300 -0.415 0.000 0.858 93 V CB -1.156 30.376 31.823 -0.484 0.000 1.199 93 V HN 0.092 nan 8.190 nan 0.000 0.390 94 Y N 1.353 121.420 120.300 -0.389 0.000 1.997 94 Y HA -0.189 4.361 4.550 0.000 0.000 0.265 94 Y C 2.836 178.293 175.900 -0.737 0.000 1.193 94 Y CA 2.630 60.355 58.100 -0.625 0.000 1.106 94 Y CB -1.735 36.069 38.460 -1.093 0.000 0.940 94 Y HN 0.721 nan 8.280 nan 0.000 0.494 95 G N -0.150 108.363 108.800 -0.477 0.000 2.469 95 G HA2 -0.317 3.644 3.960 0.000 0.000 0.219 95 G HA3 -0.317 3.644 3.960 0.000 0.000 0.219 95 G C 1.788 176.572 174.900 -0.195 0.000 1.150 95 G CA 1.300 46.156 45.100 -0.407 0.000 0.763 95 G HN 0.187 nan 8.290 nan 0.000 0.561 96 K N -0.029 120.259 120.400 -0.186 0.000 2.009 96 K HA -0.120 4.200 4.320 0.000 0.000 0.210 96 K C 2.697 179.321 176.600 0.039 0.000 1.049 96 K CA 1.506 57.741 56.287 -0.087 0.000 0.929 96 K CB -0.273 32.151 32.500 -0.126 0.000 0.714 96 K HN 0.251 nan 8.250 nan 0.000 0.440 97 Q N -0.810 119.028 119.800 0.064 0.000 2.079 97 Q HA -0.140 4.201 4.340 0.000 0.000 0.200 97 Q C 2.120 178.404 176.000 0.472 0.000 0.974 97 Q CA 1.085 57.038 55.803 0.249 0.000 0.840 97 Q CB -0.509 28.365 28.738 0.227 0.000 0.898 97 Q HN 0.370 nan 8.270 nan 0.000 0.430 98 W N 1.652 123.047 121.300 0.159 0.000 2.355 98 W HA -0.101 4.559 4.660 0.000 0.000 0.309 98 W C 2.150 178.768 176.519 0.164 0.000 1.206 98 W CA 0.848 58.297 57.345 0.173 0.000 1.284 98 W CB -0.526 29.058 29.460 0.208 0.000 1.145 98 W HN 0.168 nan 8.180 nan 0.000 0.502 99 R N -0.764 119.960 120.500 0.374 0.000 2.189 99 R HA 0.287 4.627 4.340 0.000 0.000 0.203 99 R C 0.629 177.033 176.300 0.174 0.000 1.012 99 R CA 1.042 57.278 56.100 0.227 0.000 1.015 99 R CB -0.671 29.707 30.300 0.129 0.000 0.938 99 R HN 0.051 nan 8.270 nan 0.000 0.472 100 A N 0.846 123.791 122.820 0.210 0.000 3.410 100 A HA 0.146 4.466 4.320 0.000 0.000 0.276 100 A C -1.103 176.712 177.584 0.384 0.000 0.995 100 A CA -0.689 51.516 52.037 0.280 0.000 0.934 100 A CB -0.085 18.992 19.000 0.129 0.000 1.191 100 A HN 0.322 nan 8.150 nan 0.000 0.511 101 W N 3.672 125.051 121.300 0.132 0.000 2.381 101 W HA 0.306 4.966 4.660 -0.000 0.000 0.321 101 W C -2.964 173.528 176.519 -0.046 0.000 1.407 101 W CA -1.841 55.535 57.345 0.050 0.000 1.274 101 W CB 0.874 30.355 29.460 0.036 0.000 1.310 101 W HN 0.317 nan 8.180 nan 0.000 0.551 102 P HA 0.049 nan 4.420 nan 0.000 0.286 102 P C 0.324 177.527 177.300 -0.162 0.000 1.321 102 P CA 0.184 63.038 63.100 -0.409 0.000 0.790 102 P CB 0.620 32.059 31.700 -0.435 0.000 0.897 103 T N 1.981 116.501 114.554 -0.057 0.000 2.701 103 T HA 0.218 4.568 4.350 0.000 0.000 0.303 103 T C -1.421 173.265 174.700 -0.023 0.000 1.030 103 T CA -1.150 60.985 62.100 0.059 0.000 1.010 103 T CB -0.564 68.334 68.868 0.049 0.000 1.007 103 T HN 0.174 nan 8.240 nan 0.000 0.532 104 P HA 0.127 nan 4.420 nan 0.000 0.231 104 P C 0.267 177.557 177.300 -0.016 0.000 1.168 104 P CA 0.595 63.690 63.100 -0.010 0.000 0.779 104 P CB -0.261 31.448 31.700 0.014 0.000 0.844 105 D N -1.782 118.612 120.400 -0.011 0.000 2.615 105 D HA 0.343 4.983 4.640 0.000 0.000 0.236 105 D C 1.322 177.614 176.300 -0.013 0.000 1.233 105 D CA -0.160 53.835 54.000 -0.008 0.000 0.829 105 D CB -0.278 40.524 40.800 0.004 0.000 1.024 105 D HN 0.142 nan 8.370 nan 0.000 0.490 106 G N 0.514 109.293 108.800 -0.036 0.000 2.729 106 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 106 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 106 G C 0.646 175.516 174.900 -0.050 0.000 1.252 106 G CA -0.210 44.871 45.100 -0.031 0.000 0.751 106 G HN 0.465 nan 8.290 nan 0.000 0.527 107 R N 1.060 121.551 120.500 -0.015 0.000 2.973 107 R HA 0.424 4.764 4.340 0.000 0.000 0.277 107 R C 0.080 176.312 176.300 -0.114 0.000 1.000 107 R CA 0.767 56.889 56.100 0.036 0.000 1.175 107 R CB -0.004 30.325 30.300 0.048 0.000 1.113 107 R HN 0.646 nan 8.270 nan 0.000 0.495 108 H N -0.313 118.796 119.070 0.064 0.000 2.717 108 H HA 0.359 4.915 4.556 0.000 0.000 0.366 108 H C -0.828 174.557 175.328 0.095 0.000 1.132 108 H CA -0.896 55.206 56.048 0.089 0.000 1.180 108 H CB 1.720 31.519 29.762 0.062 0.000 1.678 108 H HN 0.194 nan 8.280 nan 0.000 0.537 109 I N 1.829 122.552 120.570 0.255 0.000 2.406 109 I HA 0.047 4.217 4.170 0.000 0.000 0.290 109 I C 0.001 176.226 176.117 0.180 0.000 0.999 109 I CA -0.397 61.000 61.300 0.161 0.000 1.124 109 I CB 1.457 39.496 38.000 0.066 0.000 1.289 109 I HN 0.481 nan 8.210 nan 0.000 0.441 110 D N 4.859 125.331 120.400 0.121 0.000 2.443 110 D HA 0.231 4.871 4.640 0.000 0.000 0.221 110 D C 0.654 177.018 176.300 0.106 0.000 1.097 110 D CA -0.210 53.866 54.000 0.127 0.000 0.865 110 D CB 0.957 41.811 40.800 0.091 0.000 1.034 110 D HN 0.529 nan 8.370 nan 0.000 0.511 111 Q N 2.928 122.800 119.800 0.120 0.000 2.230 111 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 111 Q C 1.464 177.486 176.000 0.036 0.000 0.963 111 Q CA 0.624 56.442 55.803 0.025 0.000 0.866 111 Q CB 0.493 29.192 28.738 -0.065 0.000 0.931 111 Q HN 0.598 nan 8.270 nan 0.000 0.452 112 I N 0.528 121.194 120.570 0.160 0.000 2.353 112 I HA -0.143 4.027 4.170 0.000 0.000 0.248 112 I C 1.946 178.172 176.117 0.183 0.000 1.119 112 I CA 1.253 62.665 61.300 0.187 0.000 1.417 112 I CB -1.083 37.163 38.000 0.410 0.000 1.078 112 I HN 0.174 nan 8.210 nan 0.000 0.421 113 T N 0.742 115.442 114.554 0.242 0.000 2.777 113 T HA -0.112 4.239 4.350 0.000 0.000 0.266 113 T C 1.930 176.676 174.700 0.076 0.000 1.040 113 T CA 1.871 64.084 62.100 0.187 0.000 1.141 113 T CB -0.281 68.686 68.868 0.166 0.000 0.868 113 T HN 0.322 nan 8.240 nan 0.000 0.444 114 T N 1.968 116.550 114.554 0.047 0.000 2.684 114 T HA -0.093 4.257 4.350 0.000 0.000 0.267 114 T C 2.154 176.840 174.700 -0.024 0.000 1.036 114 T CA 0.931 63.031 62.100 -0.000 0.000 1.148 114 T CB -0.649 68.202 68.868 -0.029 0.000 0.863 114 T HN 0.121 nan 8.240 nan 0.000 0.436 115 V N 1.585 121.475 119.914 -0.039 0.000 2.287 115 V HA -0.117 4.003 4.120 0.000 0.000 0.248 115 V C 2.539 178.567 176.094 -0.110 0.000 1.053 115 V CA 1.233 63.485 62.300 -0.080 0.000 1.027 115 V CB -0.586 31.176 31.823 -0.102 0.000 0.646 115 V HN 0.376 nan 8.190 nan 0.000 0.447 116 L N 0.123 121.294 121.223 -0.087 0.000 2.127 116 L HA -0.190 4.150 4.340 0.000 0.000 0.211 116 L C 2.125 178.963 176.870 -0.054 0.000 1.089 116 L CA 2.045 56.832 54.840 -0.087 0.000 0.757 116 L CB -1.736 40.301 42.059 -0.036 0.000 0.899 116 L HN 0.506 nan 8.230 nan 0.000 0.434 117 N N -1.233 117.451 118.700 -0.028 0.000 2.216 117 N HA -0.178 4.563 4.740 0.000 0.000 0.183 117 N C 1.713 177.206 175.510 -0.028 0.000 1.017 117 N CA 0.760 53.800 53.050 -0.017 0.000 0.861 117 N CB 0.079 38.566 38.487 0.000 0.000 0.986 117 N HN 0.462 nan 8.380 nan 0.000 0.428 118 Q N 0.694 120.471 119.800 -0.038 0.000 2.046 118 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 118 Q C 2.142 178.114 176.000 -0.046 0.000 0.975 118 Q CA 0.946 56.726 55.803 -0.038 0.000 0.836 118 Q CB -0.139 28.578 28.738 -0.036 0.000 0.896 118 Q HN 0.391 nan 8.270 nan 0.000 0.428 119 L N 0.698 121.880 121.223 -0.068 0.000 2.042 119 L HA -0.219 4.122 4.340 0.000 0.000 0.210 119 L C 2.513 179.348 176.870 -0.058 0.000 1.076 119 L CA 1.166 55.959 54.840 -0.078 0.000 0.749 119 L CB -0.419 41.562 42.059 -0.131 0.000 0.893 119 L HN 0.125 nan 8.230 nan 0.000 0.432 120 K N 0.132 120.502 120.400 -0.050 0.000 2.031 120 K HA -0.069 4.252 4.320 0.000 0.000 0.205 120 K C 1.605 178.188 176.600 -0.028 0.000 1.049 120 K CA 1.543 57.809 56.287 -0.035 0.000 0.939 120 K CB -0.110 32.375 32.500 -0.025 0.000 0.717 120 K HN 0.387 nan 8.250 nan 0.000 0.438 121 N N -0.166 118.518 118.700 -0.027 0.000 2.322 121 N HA -0.050 4.690 4.740 0.000 0.000 0.181 121 N C -0.406 175.090 175.510 -0.024 0.000 1.088 121 N CA 0.298 53.335 53.050 -0.022 0.000 0.885 121 N CB 0.644 39.121 38.487 -0.017 0.000 1.013 121 N HN -0.027 nan 8.380 nan 0.000 0.472 122 D N -0.578 119.805 120.400 -0.028 0.000 2.968 122 D HA 0.128 4.768 4.640 0.000 0.000 0.301 122 D C -2.038 174.240 176.300 -0.038 0.000 1.226 122 D CA -1.643 52.339 54.000 -0.030 0.000 0.746 122 D CB 0.872 41.657 40.800 -0.025 0.000 1.278 122 D HN -0.028 nan 8.370 nan 0.000 0.544 123 P HA -0.066 nan 4.420 nan 0.000 0.222 123 P C 0.481 177.732 177.300 -0.082 0.000 1.147 123 P CA 0.753 63.817 63.100 -0.061 0.000 0.790 123 P CB 0.549 32.212 31.700 -0.063 0.000 0.780 124 D N -0.249 120.105 120.400 -0.078 0.000 2.347 124 D HA -0.024 4.616 4.640 0.000 0.000 0.215 124 D C 0.884 177.147 176.300 -0.061 0.000 0.976 124 D CA 0.428 54.372 54.000 -0.093 0.000 0.884 124 D CB -0.302 40.455 40.800 -0.071 0.000 0.915 124 D HN 0.127 nan 8.370 nan 0.000 0.526 125 S N 0.452 116.131 115.700 -0.035 0.000 2.573 125 S HA -0.053 4.417 4.470 0.000 0.000 0.297 125 S C 1.143 175.752 174.600 0.016 0.000 1.280 125 S CA -0.059 58.135 58.200 -0.010 0.000 1.061 125 S CB 0.555 63.750 63.200 -0.008 0.000 0.812 125 S HN 0.119 nan 8.310 nan 0.000 0.500 126 R N 2.716 123.234 120.500 0.029 0.000 2.388 126 R HA 0.175 4.515 4.340 0.000 0.000 0.247 126 R C 0.550 176.879 176.300 0.049 0.000 0.931 126 R CA 0.115 56.252 56.100 0.062 0.000 1.082 126 R CB 0.187 30.519 30.300 0.054 0.000 1.135 126 R HN 0.541 nan 8.270 nan 0.000 0.525 127 R N 0.739 121.255 120.500 0.026 0.000 2.700 127 R HA 0.270 4.611 4.340 0.000 0.000 0.399 127 R C -0.291 176.002 176.300 -0.012 0.000 1.115 127 R CA -0.162 55.940 56.100 0.003 0.000 1.058 127 R CB 0.409 30.700 30.300 -0.014 0.000 1.389 127 R HN 0.061 nan 8.270 nan 0.000 0.582 128 I N 2.435 123.021 120.570 0.026 0.000 2.227 128 I HA 0.223 4.393 4.170 0.000 0.000 0.297 128 I C 0.002 176.126 176.117 0.011 0.000 1.173 128 I CA 0.206 61.536 61.300 0.049 0.000 1.356 128 I CB -0.058 38.019 38.000 0.128 0.000 1.485 128 I HN 0.046 nan 8.210 nan 0.000 0.604 129 I N 4.715 125.197 120.570 -0.147 0.000 2.740 129 I HA 0.522 4.693 4.170 0.000 0.000 0.303 129 I C -0.606 175.190 176.117 -0.536 0.000 1.044 129 I CA -1.149 59.919 61.300 -0.388 0.000 1.064 129 I CB 2.749 40.473 38.000 -0.461 0.000 1.249 129 I HN 0.060 nan 8.210 nan 0.000 0.433 130 V N 3.641 123.021 119.914 -0.890 0.000 2.525 130 V HA 0.583 4.703 4.120 0.000 0.000 0.299 130 V C -0.917 174.619 176.094 -0.930 0.000 1.034 130 V CA 0.038 61.734 62.300 -1.006 0.000 0.863 130 V CB 1.789 32.917 31.823 -1.159 0.000 0.999 130 V HN 0.774 nan 8.190 nan 0.000 0.423 131 S N 4.819 120.230 115.700 -0.482 0.000 2.502 131 S HA 0.807 5.277 4.470 0.000 0.000 0.304 131 S C 0.603 175.401 174.600 0.330 0.000 1.097 131 S CA 0.134 58.268 58.200 -0.110 0.000 1.045 131 S CB 1.862 65.064 63.200 0.003 0.000 1.019 131 S HN 1.518 nan 8.310 nan 0.000 0.481 132 A N 4.478 127.594 122.820 0.494 0.000 2.390 132 A HA 0.265 4.585 4.320 0.000 0.000 0.232 132 A C 0.492 178.306 177.584 0.384 0.000 1.233 132 A CA -0.451 51.883 52.037 0.495 0.000 0.907 132 A CB 0.028 19.346 19.000 0.528 0.000 0.967 132 A HN 0.862 nan 8.150 nan 0.000 0.512 133 W N 2.215 123.720 121.300 0.341 0.000 1.664 133 W HA 0.229 4.889 4.660 0.000 0.000 0.428 133 W C -0.363 176.322 176.519 0.277 0.000 0.726 133 W CA -0.463 57.032 57.345 0.250 0.000 1.774 133 W CB -0.446 29.166 29.460 0.253 0.000 1.801 133 W HN 0.412 nan 8.180 nan 0.000 0.243 134 N N 2.218 120.806 118.700 -0.187 0.000 2.521 134 N HA 0.072 4.812 4.740 0.000 0.000 0.236 134 N C 1.065 176.304 175.510 -0.451 0.000 1.067 134 N CA -0.284 52.484 53.050 -0.470 0.000 0.939 134 N CB 0.940 38.811 38.487 -1.025 0.000 1.201 134 N HN 0.003 nan 8.380 nan 0.000 0.511 135 V N 3.115 122.870 119.914 -0.265 0.000 2.439 135 V HA -0.243 3.877 4.120 0.000 0.000 0.253 135 V C 2.296 178.264 176.094 -0.209 0.000 1.074 135 V CA 2.247 64.415 62.300 -0.219 0.000 1.076 135 V CB -0.783 31.070 31.823 0.050 0.000 0.664 135 V HN 0.835 nan 8.190 nan 0.000 0.461 136 G N -1.000 107.674 108.800 -0.209 0.000 2.484 136 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 136 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 136 G C 1.144 175.910 174.900 -0.224 0.000 1.130 136 G CA 0.506 45.492 45.100 -0.190 0.000 0.784 136 G HN 0.611 nan 8.290 nan 0.000 0.543 137 E N -0.508 119.513 120.200 -0.298 0.000 2.758 137 E HA 0.270 4.620 4.350 0.000 0.000 0.215 137 E C 1.641 178.068 176.600 -0.288 0.000 0.985 137 E CA -0.292 55.943 56.400 -0.276 0.000 1.102 137 E CB 0.476 29.983 29.700 -0.321 0.000 1.042 137 E HN 0.278 nan 8.360 nan 0.000 0.480 138 L N 0.737 121.769 121.223 -0.319 0.000 2.017 138 L HA -0.194 4.146 4.340 0.000 0.000 0.208 138 L C 2.213 178.958 176.870 -0.208 0.000 1.073 138 L CA 1.594 56.227 54.840 -0.345 0.000 0.745 138 L CB -0.252 41.557 42.059 -0.417 0.000 0.894 138 L HN 0.155 nan 8.230 nan 0.000 0.432 139 D N 0.149 120.457 120.400 -0.153 0.000 2.172 139 D HA -0.242 4.398 4.640 0.000 0.000 0.196 139 D C 1.922 178.174 176.300 -0.080 0.000 0.999 139 D CA 1.435 55.379 54.000 -0.094 0.000 0.856 139 D CB 0.155 40.905 40.800 -0.083 0.000 0.934 139 D HN -0.053 nan 8.370 nan 0.000 0.453 140 K N -0.930 119.409 120.400 -0.103 0.000 2.459 140 K HA 0.206 4.526 4.320 0.000 0.000 0.193 140 K C 0.212 176.756 176.600 -0.094 0.000 1.030 140 K CA 0.075 56.308 56.287 -0.090 0.000 1.026 140 K CB 0.168 32.599 32.500 -0.115 0.000 0.809 140 K HN 0.267 nan 8.250 nan 0.000 0.504 141 M N -0.407 119.123 119.600 -0.117 0.000 2.249 141 M HA 0.181 4.661 4.480 0.000 0.000 0.351 141 M C 1.210 177.488 176.300 -0.035 0.000 1.180 141 M CA -0.281 54.949 55.300 -0.118 0.000 1.127 141 M CB 1.537 34.019 32.600 -0.198 0.000 1.546 141 M HN 0.032 nan 8.290 nan 0.000 0.461 142 A N 3.211 126.039 122.820 0.014 0.000 1.978 142 A HA 0.041 4.362 4.320 0.000 0.000 0.220 142 A C 0.514 178.196 177.584 0.164 0.000 1.170 142 A CA 1.461 53.580 52.037 0.136 0.000 0.636 142 A CB 0.040 19.184 19.000 0.240 0.000 0.810 142 A HN 0.654 nan 8.150 nan 0.000 0.448 143 L N -3.064 118.196 121.223 0.063 0.000 2.545 143 L HA 0.631 4.972 4.340 0.000 0.000 0.258 143 L C -0.307 176.541 176.870 -0.036 0.000 0.942 143 L CA -0.075 54.791 54.840 0.045 0.000 0.855 143 L CB 1.493 43.557 42.059 0.008 0.000 1.374 143 L HN 0.195 nan 8.230 nan 0.000 0.411 144 A N 4.442 127.262 122.820 0.000 0.000 2.425 144 A HA 0.657 4.977 4.320 0.000 0.000 0.249 144 A C -2.369 175.241 177.584 0.042 0.000 1.084 144 A CA -1.008 51.003 52.037 -0.044 0.000 0.781 144 A CB -0.658 18.383 19.000 0.068 0.000 1.019 144 A HN 0.511 nan 8.150 nan 0.000 0.490 145 P HA 0.075 nan 4.420 nan 0.000 0.261 145 P C 0.387 177.920 177.300 0.388 0.000 1.183 145 P CA -0.144 62.951 63.100 -0.010 0.000 0.761 145 P CB 0.272 31.953 31.700 -0.030 0.000 0.785 146 C N 2.003 121.588 119.300 0.474 0.000 2.543 146 C HA -0.056 4.404 4.460 0.000 0.000 0.281 146 C C 1.342 176.626 174.990 0.490 0.000 1.276 146 C CA 0.637 59.939 59.018 0.475 0.000 1.700 146 C CB -1.869 26.180 27.740 0.515 0.000 2.093 146 C HN 0.692 nan 8.230 nan 0.000 0.488 147 H N -0.377 119.023 119.070 0.550 0.000 3.008 147 H HA 0.594 5.150 4.556 0.000 0.000 0.268 147 H C 0.568 176.262 175.328 0.611 0.000 1.323 147 H CA 0.187 56.510 56.048 0.458 0.000 1.401 147 H CB 0.344 30.351 29.762 0.408 0.000 1.556 147 H HN 0.249 nan 8.280 nan 0.000 0.502 148 A N 3.610 126.754 122.820 0.540 0.000 2.081 148 A HA 0.212 4.533 4.320 0.000 0.000 0.214 148 A C -0.008 177.969 177.584 0.654 0.000 1.158 148 A CA 0.288 52.678 52.037 0.588 0.000 0.724 148 A CB 0.059 19.339 19.000 0.468 0.000 0.826 148 A HN 0.634 nan 8.150 nan 0.000 0.463 149 F N -0.934 119.246 119.950 0.382 0.000 2.690 149 F HA 0.476 5.003 4.527 0.000 0.000 0.311 149 F C -1.759 174.208 175.800 0.279 0.000 1.111 149 F CA -1.506 56.639 58.000 0.243 0.000 1.003 149 F CB 1.113 40.182 39.000 0.116 0.000 1.283 149 F HN 0.201 nan 8.300 nan 0.000 0.442 150 F N 2.586 122.362 119.950 -0.291 0.000 2.645 150 F HA 0.723 5.250 4.527 0.001 0.000 0.310 150 F C -1.618 173.949 175.800 -0.390 0.000 1.102 150 F CA -0.841 57.018 58.000 -0.235 0.000 0.952 150 F CB 1.939 40.814 39.000 -0.209 0.000 1.326 150 F HN 0.624 nan 8.300 nan 0.000 0.456 151 Q N 1.910 121.614 119.800 -0.160 0.000 2.315 151 Q HA 0.571 4.911 4.340 0.000 0.000 0.273 151 Q C -2.275 173.581 176.000 -0.240 0.000 1.053 151 Q CA -0.647 55.044 55.803 -0.187 0.000 0.817 151 Q CB 2.354 31.081 28.738 -0.019 0.000 1.326 151 Q HN 0.691 nan 8.270 nan 0.000 0.423 152 F N 2.264 122.298 119.950 0.141 0.000 2.432 152 F HA 0.587 5.114 4.527 0.000 0.000 0.329 152 F C -0.632 175.291 175.800 0.205 0.000 1.076 152 F CA -0.542 57.557 58.000 0.165 0.000 1.018 152 F CB 1.237 40.305 39.000 0.112 0.000 1.201 152 F HN 0.516 nan 8.300 nan 0.000 0.489 153 Y N 1.085 121.537 120.300 0.253 0.000 2.442 153 Y HA 0.633 5.183 4.550 0.000 0.000 0.330 153 Y C -1.946 174.021 175.900 0.111 0.000 1.100 153 Y CA -1.096 57.084 58.100 0.133 0.000 1.034 153 Y CB 1.467 39.981 38.460 0.089 0.000 1.285 153 Y HN 0.366 nan 8.280 nan 0.000 0.440 154 V N 6.508 126.252 119.914 -0.283 0.000 2.448 154 V HA 0.836 4.956 4.120 0.000 0.000 0.295 154 V C 0.069 175.914 176.094 -0.414 0.000 1.025 154 V CA 0.383 62.564 62.300 -0.198 0.000 0.859 154 V CB 0.682 32.439 31.823 -0.110 0.000 0.988 154 V HN 1.016 nan 8.190 nan 0.000 0.431 155 A N 2.866 125.579 122.820 -0.178 0.000 1.845 155 A HA 0.381 4.701 4.320 0.000 0.000 0.188 155 A C 0.508 178.078 177.584 -0.023 0.000 2.173 155 A CA 0.030 52.005 52.037 -0.104 0.000 1.255 155 A CB 0.358 19.398 19.000 0.066 0.000 0.999 155 A HN 0.637 nan 8.150 nan 0.000 0.634 156 D N 0.391 120.804 120.400 0.023 0.000 2.590 156 D HA 0.413 5.053 4.640 0.000 0.000 0.280 156 D C 0.646 176.953 176.300 0.011 0.000 1.197 156 D CA 0.702 54.710 54.000 0.013 0.000 0.967 156 D CB 0.353 41.167 40.800 0.023 0.000 0.987 156 D HN 0.806 nan 8.370 nan 0.000 0.508 157 G N 2.086 110.883 108.800 -0.004 0.000 2.196 157 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 157 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 157 G C 0.415 175.322 174.900 0.010 0.000 0.975 157 G CA 0.435 45.534 45.100 -0.002 0.000 0.648 157 G HN 0.385 nan 8.290 nan 0.000 0.538 158 K N -0.673 119.743 120.400 0.026 0.000 2.156 158 K HA 0.686 5.006 4.320 0.000 0.000 0.254 158 K C -0.673 175.970 176.600 0.073 0.000 0.950 158 K CA -1.088 55.227 56.287 0.047 0.000 0.849 158 K CB 2.194 34.735 32.500 0.068 0.000 1.100 158 K HN 0.074 nan 8.250 nan 0.000 0.434 159 L N 1.831 123.104 121.223 0.084 0.000 2.264 159 L HA 0.263 4.603 4.340 0.000 0.000 0.287 159 L C -0.835 176.162 176.870 0.211 0.000 1.039 159 L CA 0.323 55.245 54.840 0.136 0.000 0.829 159 L CB 1.055 43.170 42.059 0.094 0.000 1.211 159 L HN 0.515 nan 8.230 nan 0.000 0.427 160 S N 3.222 119.100 115.700 0.295 0.000 2.690 160 S HA 0.683 5.154 4.470 0.000 0.000 0.291 160 S C -1.107 173.687 174.600 0.324 0.000 1.138 160 S CA -0.596 57.775 58.200 0.285 0.000 1.013 160 S CB 1.621 64.964 63.200 0.238 0.000 1.053 160 S HN 0.778 nan 8.310 nan 0.000 0.539 161 C N 1.991 121.432 119.300 0.235 0.000 2.701 161 C HA 0.642 5.103 4.460 0.000 0.000 0.336 161 C C -1.220 173.810 174.990 0.066 0.000 1.123 161 C CA -0.371 58.712 59.018 0.107 0.000 1.326 161 C CB 0.915 28.744 27.740 0.148 0.000 1.833 161 C HN 0.961 nan 8.230 nan 0.000 0.473 162 Q N 4.917 124.695 119.800 -0.037 0.000 2.330 162 Q HA 0.646 4.986 4.340 0.000 0.000 0.269 162 Q C -1.737 174.244 176.000 -0.032 0.000 1.022 162 Q CA -0.561 55.189 55.803 -0.088 0.000 0.796 162 Q CB 1.656 30.336 28.738 -0.097 0.000 1.271 162 Q HN 0.892 nan 8.270 nan 0.000 0.450 163 L N 4.469 125.635 121.223 -0.095 0.000 2.325 163 L HA 0.482 4.822 4.340 0.000 0.000 0.278 163 L C -1.536 175.225 176.870 -0.182 0.000 1.023 163 L CA -0.905 53.881 54.840 -0.090 0.000 0.811 163 L CB 1.389 43.319 42.059 -0.215 0.000 1.249 163 L HN 0.818 nan 8.230 nan 0.000 0.431 164 Y N 3.844 124.065 120.300 -0.132 0.000 2.356 164 Y HA 0.281 4.832 4.550 0.001 0.000 0.334 164 Y C -0.266 175.551 175.900 -0.138 0.000 0.958 164 Y CA -0.413 57.567 58.100 -0.202 0.000 1.196 164 Y CB 1.159 39.547 38.460 -0.119 0.000 1.137 164 Y HN 0.554 nan 8.280 nan 0.000 0.485 165 Q N 5.971 125.351 119.800 -0.700 0.000 2.400 165 Q HA 0.251 4.592 4.340 0.000 0.000 0.255 165 Q C 0.577 176.362 176.000 -0.358 0.000 1.008 165 Q CA -0.754 54.874 55.803 -0.291 0.000 0.841 165 Q CB 0.856 29.542 28.738 -0.086 0.000 1.220 165 Q HN 0.941 nan 8.270 nan 0.000 0.474 166 R N 1.221 121.735 120.500 0.024 0.000 2.189 166 R HA 0.148 4.488 4.340 0.000 0.000 0.218 166 R C 0.151 176.543 176.300 0.154 0.000 1.074 166 R CA 0.470 56.644 56.100 0.122 0.000 0.991 166 R CB 0.374 30.781 30.300 0.179 0.000 0.883 166 R HN 0.251 nan 8.270 nan 0.000 0.457 167 S N -0.957 114.871 115.700 0.214 0.000 2.603 167 S HA 0.493 4.964 4.470 0.000 0.000 0.274 167 S C -1.861 172.915 174.600 0.295 0.000 1.168 167 S CA -0.792 57.596 58.200 0.313 0.000 0.963 167 S CB 1.489 64.906 63.200 0.361 0.000 1.078 167 S HN 0.358 nan 8.310 nan 0.000 0.477 168 C N 4.527 123.931 119.300 0.174 0.000 2.431 168 C HA 0.660 5.120 4.460 0.000 0.000 0.321 168 C C -1.014 173.682 174.990 -0.490 0.000 1.202 168 C CA -0.640 58.396 59.018 0.029 0.000 1.398 168 C CB 0.841 28.756 27.740 0.291 0.000 2.047 168 C HN 0.936 nan 8.230 nan 0.000 0.465 169 D N 4.410 124.731 120.400 -0.132 0.000 2.365 169 D HA 0.208 4.848 4.640 0.000 0.000 0.237 169 D C 1.109 177.444 176.300 0.059 0.000 1.190 169 D CA -0.076 53.915 54.000 -0.015 0.000 0.867 169 D CB 1.434 42.471 40.800 0.396 0.000 1.050 169 D HN 0.449 nan 8.370 nan 0.000 0.491 170 V N 4.664 124.591 119.914 0.023 0.000 2.287 170 V HA -0.229 3.891 4.120 0.000 0.000 0.248 170 V C 2.082 178.312 176.094 0.227 0.000 1.053 170 V CA 1.595 63.945 62.300 0.083 0.000 1.027 170 V CB -0.872 30.946 31.823 -0.008 0.000 0.646 170 V HN 0.590 nan 8.190 nan 0.000 0.447 171 F N -0.289 119.754 119.950 0.154 0.000 2.084 171 F HA -0.130 4.397 4.527 0.000 0.000 0.296 171 F C 2.028 177.875 175.800 0.077 0.000 1.111 171 F CA 1.910 59.981 58.000 0.118 0.000 1.224 171 F CB -0.098 38.902 39.000 0.001 0.000 0.991 171 F HN 0.053 nan 8.300 nan 0.000 0.471 172 L N -0.200 121.117 121.223 0.158 0.000 2.130 172 L HA 0.269 4.609 4.340 0.000 0.000 0.200 172 L C 2.493 179.381 176.870 0.029 0.000 1.075 172 L CA 1.909 56.783 54.840 0.057 0.000 0.768 172 L CB -1.339 40.853 42.059 0.222 0.000 0.933 172 L HN 0.193 nan 8.230 nan 0.000 0.451 173 G N -0.873 107.978 108.800 0.085 0.000 2.395 173 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 173 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 173 G C 1.552 176.504 174.900 0.087 0.000 1.177 173 G CA 0.718 45.861 45.100 0.072 0.000 0.794 173 G HN 0.286 nan 8.290 nan 0.000 0.532 174 L N 1.845 123.100 121.223 0.053 0.000 1.991 174 L HA -0.082 4.258 4.340 0.000 0.000 0.221 174 L C 0.132 176.910 176.870 -0.152 0.000 1.079 174 L CA 2.410 57.228 54.840 -0.037 0.000 0.778 174 L CB -1.099 40.931 42.059 -0.047 0.000 0.893 174 L HN 0.126 nan 8.230 nan 0.000 0.437 175 P HA -0.197 nan 4.420 nan 0.000 0.216 175 P C 1.617 178.800 177.300 -0.196 0.000 1.150 175 P CA 1.470 64.343 63.100 -0.380 0.000 0.837 175 P CB -0.170 31.291 31.700 -0.399 0.000 0.786 176 F N 0.521 120.354 119.950 -0.194 0.000 2.060 176 F HA -0.176 4.351 4.527 0.000 0.000 0.295 176 F C 1.924 177.661 175.800 -0.106 0.000 1.120 176 F CA 1.804 59.728 58.000 -0.127 0.000 1.205 176 F CB -0.995 37.961 39.000 -0.073 0.000 0.986 176 F HN -0.140 nan 8.300 nan 0.000 0.470 177 N N 0.183 119.010 118.700 0.212 0.000 2.149 177 N HA -0.198 4.542 4.740 0.000 0.000 0.188 177 N C 1.895 177.457 175.510 0.087 0.000 1.019 177 N CA 1.637 54.800 53.050 0.187 0.000 0.857 177 N CB -0.188 38.447 38.487 0.247 0.000 0.997 177 N HN 0.288 nan 8.380 nan 0.000 0.426 178 I N 0.761 121.286 120.570 -0.074 0.000 2.202 178 I HA -0.211 3.959 4.170 0.000 0.000 0.242 178 I C 2.471 178.303 176.117 -0.474 0.000 1.091 178 I CA 0.831 61.986 61.300 -0.242 0.000 1.368 178 I CB -0.415 37.360 38.000 -0.376 0.000 1.058 178 I HN 0.159 nan 8.210 nan 0.000 0.410 179 A N -0.105 122.454 122.820 -0.434 0.000 1.902 179 A HA -0.227 4.093 4.320 0.000 0.000 0.217 179 A C 2.489 179.871 177.584 -0.337 0.000 1.181 179 A CA 2.170 53.930 52.037 -0.462 0.000 0.623 179 A CB -0.843 17.953 19.000 -0.341 0.000 0.818 179 A HN 0.379 nan 8.150 nan 0.000 0.443 180 S N -1.395 114.123 115.700 -0.304 0.000 2.365 180 S HA -0.223 4.247 4.470 0.000 0.000 0.221 180 S C 1.908 176.272 174.600 -0.393 0.000 1.037 180 S CA 1.952 59.975 58.200 -0.295 0.000 1.060 180 S CB -0.573 62.508 63.200 -0.197 0.000 0.974 180 S HN 0.626 nan 8.310 nan 0.000 0.427 181 Y N 1.486 121.521 120.300 -0.441 0.000 2.224 181 Y HA -0.007 4.544 4.550 0.000 0.000 0.289 181 Y C 2.666 178.138 175.900 -0.713 0.000 1.146 181 Y CA 0.856 58.573 58.100 -0.638 0.000 1.182 181 Y CB -0.648 37.315 38.460 -0.829 0.000 0.983 181 Y HN 0.373 nan 8.280 nan 0.000 0.524 182 A N -0.047 122.373 122.820 -0.667 0.000 1.933 182 A HA -0.163 4.158 4.320 0.000 0.000 0.218 182 A C 2.265 179.865 177.584 0.027 0.000 1.175 182 A CA 1.335 53.107 52.037 -0.443 0.000 0.628 182 A CB -0.930 17.536 19.000 -0.891 0.000 0.814 182 A HN 0.511 nan 8.150 nan 0.000 0.444 183 L N -1.090 120.139 121.223 0.010 0.000 2.027 183 L HA -0.149 4.191 4.340 0.000 0.000 0.206 183 L C 2.552 179.368 176.870 -0.090 0.000 1.074 183 L CA 1.739 56.574 54.840 -0.009 0.000 0.745 183 L CB -0.330 41.591 42.059 -0.231 0.000 0.898 183 L HN 0.498 nan 8.230 nan 0.000 0.433 184 L N -0.549 120.589 121.223 -0.141 0.000 2.042 184 L HA -0.208 4.133 4.340 0.000 0.000 0.210 184 L C 2.367 179.248 176.870 0.017 0.000 1.076 184 L CA 1.610 56.398 54.840 -0.087 0.000 0.749 184 L CB -0.479 41.504 42.059 -0.126 0.000 0.893 184 L HN -0.014 nan 8.230 nan 0.000 0.432 185 V N -0.230 119.739 119.914 0.093 0.000 2.250 185 V HA -0.410 3.710 4.120 0.000 0.000 0.250 185 V C 2.572 178.698 176.094 0.053 0.000 1.060 185 V CA 2.316 64.701 62.300 0.142 0.000 1.030 185 V CB -1.020 30.896 31.823 0.154 0.000 0.643 185 V HN 0.596 nan 8.190 nan 0.000 0.445 186 H N -1.046 118.046 119.070 0.035 0.000 2.387 186 H HA -0.103 4.453 4.556 0.000 0.000 0.299 186 H C 2.370 177.688 175.328 -0.017 0.000 1.090 186 H CA 2.002 58.069 56.048 0.033 0.000 1.332 186 H CB -0.071 29.720 29.762 0.047 0.000 1.386 186 H HN 0.406 nan 8.280 nan 0.000 0.516 187 M N -0.525 119.079 119.600 0.006 0.000 2.099 187 M HA -0.150 4.330 4.480 0.000 0.000 0.262 187 M C 2.427 178.663 176.300 -0.107 0.000 1.067 187 M CA 1.229 56.409 55.300 -0.200 0.000 1.124 187 M CB -0.082 32.218 32.600 -0.500 0.000 1.353 187 M HN 0.143 nan 8.290 nan 0.000 0.410 188 M N 0.189 119.731 119.600 -0.098 0.000 2.132 188 M HA -0.090 4.391 4.480 0.000 0.000 0.263 188 M C 2.564 178.820 176.300 -0.074 0.000 1.065 188 M CA 1.708 56.929 55.300 -0.132 0.000 1.122 188 M CB -1.274 31.176 32.600 -0.250 0.000 1.365 188 M HN 0.353 nan 8.290 nan 0.000 0.411 189 A N 0.231 123.029 122.820 -0.038 0.000 1.873 189 A HA -0.271 4.049 4.320 0.000 0.000 0.218 189 A C 2.135 179.723 177.584 0.007 0.000 1.193 189 A CA 2.273 54.297 52.037 -0.022 0.000 0.629 189 A CB -1.052 17.925 19.000 -0.039 0.000 0.826 189 A HN 0.644 nan 8.150 nan 0.000 0.447 190 Q N -1.444 118.384 119.800 0.047 0.000 2.061 190 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 190 Q C 1.927 177.971 176.000 0.074 0.000 0.984 190 Q CA 1.778 57.631 55.803 0.084 0.000 0.846 190 Q CB -0.221 28.612 28.738 0.158 0.000 0.902 190 Q HN 0.550 nan 8.270 nan 0.000 0.421 191 Q N -0.824 119.025 119.800 0.082 0.000 2.437 191 Q HA -0.050 4.290 4.340 0.000 0.000 0.210 191 Q C 1.144 177.145 176.000 0.003 0.000 0.972 191 Q CA 0.675 56.511 55.803 0.055 0.000 0.903 191 Q CB 0.028 28.796 28.738 0.049 0.000 0.967 191 Q HN 0.429 nan 8.270 nan 0.000 0.486 192 C N -0.211 119.082 119.300 -0.011 0.000 3.642 192 C HA 0.128 4.588 4.460 0.000 0.000 0.305 192 C C -0.209 174.772 174.990 -0.016 0.000 1.492 192 C CA -0.628 58.373 59.018 -0.029 0.000 1.809 192 C CB 0.170 27.873 27.740 -0.063 0.000 2.639 192 C HN 0.415 nan 8.230 nan 0.000 0.672 193 D N 1.671 122.070 120.400 -0.002 0.000 2.737 193 D HA -0.140 4.501 4.640 0.000 0.000 0.238 193 D C -0.443 175.855 176.300 -0.002 0.000 1.157 193 D CA 0.956 54.958 54.000 0.003 0.000 0.694 193 D CB -0.835 39.967 40.800 0.002 0.000 1.021 193 D HN 0.477 nan 8.370 nan 0.000 0.420 194 L N -0.336 120.885 121.223 -0.004 0.000 2.279 194 L HA 0.519 4.859 4.340 0.000 0.000 0.262 194 L C 0.677 177.547 176.870 -0.000 0.000 1.019 194 L CA -1.062 53.776 54.840 -0.004 0.000 0.823 194 L CB 1.532 43.586 42.059 -0.009 0.000 1.358 194 L HN -0.196 nan 8.230 nan 0.000 0.432 195 E N 0.398 120.601 120.200 0.004 0.000 2.319 195 E HA 0.355 4.705 4.350 0.000 0.000 0.268 195 E C -0.889 175.706 176.600 -0.009 0.000 1.050 195 E CA -0.465 55.937 56.400 0.004 0.000 0.878 195 E CB 1.644 31.354 29.700 0.017 0.000 1.066 195 E HN 0.317 nan 8.360 nan 0.000 0.406 196 V N 1.648 121.537 119.914 -0.042 0.000 2.686 196 V HA 0.755 4.875 4.120 0.000 0.000 0.295 196 V C 0.583 176.684 176.094 0.011 0.000 1.055 196 V CA 0.414 62.666 62.300 -0.079 0.000 1.050 196 V CB 0.964 32.627 31.823 -0.268 0.000 0.984 196 V HN 0.635 nan 8.190 nan 0.000 0.482 197 G N 2.971 111.804 108.800 0.056 0.000 3.271 197 G HA2 0.414 4.375 3.960 0.000 0.000 0.174 197 G HA3 0.414 4.375 3.960 0.000 0.000 0.174 197 G C -0.727 174.245 174.900 0.120 0.000 1.385 197 G CA -0.404 44.756 45.100 0.099 0.000 0.979 197 G HN 0.732 nan 8.290 nan 0.000 0.610 198 D N -0.353 120.130 120.400 0.138 0.000 2.198 198 D HA 0.428 5.068 4.640 0.000 0.000 0.247 198 D C -1.421 175.012 176.300 0.223 0.000 1.010 198 D CA -0.211 53.877 54.000 0.147 0.000 0.880 198 D CB 2.377 43.214 40.800 0.060 0.000 1.209 198 D HN 0.146 nan 8.370 nan 0.000 0.451 199 F N 2.012 122.051 119.950 0.147 0.000 2.375 199 F HA 0.394 4.921 4.527 0.000 0.000 0.361 199 F C -1.078 174.856 175.800 0.225 0.000 1.117 199 F CA -0.682 57.417 58.000 0.165 0.000 1.037 199 F CB 0.839 39.926 39.000 0.145 0.000 1.192 199 F HN -0.023 nan 8.300 nan 0.000 0.452 200 V N 6.550 126.145 119.914 -0.533 0.000 2.383 200 V HA 0.114 4.235 4.120 0.000 0.000 0.275 200 V C -0.964 174.744 176.094 -0.643 0.000 1.036 200 V CA -0.562 61.464 62.300 -0.456 0.000 0.889 200 V CB 1.065 32.725 31.823 -0.271 0.000 0.985 200 V HN 0.845 nan 8.190 nan 0.000 0.459 201 W N 4.646 125.584 121.300 -0.603 0.000 2.417 201 W HA 0.636 5.296 4.660 0.001 0.000 0.315 201 W C -0.225 176.143 176.519 -0.252 0.000 1.045 201 W CA -0.145 56.959 57.345 -0.402 0.000 1.221 201 W CB 1.616 30.992 29.460 -0.141 0.000 1.309 201 W HN 0.534 nan 8.180 nan 0.000 0.453 202 T N 4.948 118.922 114.554 -0.966 0.000 2.824 202 T HA 0.674 5.024 4.350 0.000 0.000 0.282 202 T C -0.042 173.655 174.700 -1.673 0.000 0.993 202 T CA -0.462 61.055 62.100 -0.971 0.000 0.967 202 T CB 1.395 69.938 68.868 -0.543 0.000 0.960 202 T HN 0.592 nan 8.240 nan 0.000 0.441 203 G N 0.782 108.688 108.800 -1.489 0.000 2.600 203 G HA2 0.702 4.663 3.960 0.000 0.000 0.303 203 G HA3 0.702 4.663 3.960 0.000 0.000 0.303 203 G C 0.276 174.728 174.900 -0.747 0.000 1.253 203 G CA -0.456 43.918 45.100 -1.210 0.000 0.974 203 G HN 0.831 nan 8.290 nan 0.000 0.483 204 G N -1.110 107.391 108.800 -0.499 0.000 3.223 204 G HA2 0.248 4.208 3.960 0.000 0.000 0.198 204 G HA3 0.248 4.208 3.960 0.000 0.000 0.198 204 G C -0.180 174.771 174.900 0.086 0.000 1.980 204 G CA -0.028 44.935 45.100 -0.228 0.000 0.828 204 G HN 0.546 nan 8.290 nan 0.000 0.680 205 D N 1.764 122.363 120.400 0.331 0.000 2.376 205 D HA 0.117 4.758 4.640 0.000 0.000 0.278 205 D C -0.269 176.233 176.300 0.335 0.000 1.384 205 D CA 0.380 54.599 54.000 0.365 0.000 1.033 205 D CB -0.318 40.666 40.800 0.306 0.000 1.102 205 D HN -0.016 nan 8.370 nan 0.000 0.530 206 T N 5.846 120.551 114.554 0.252 0.000 2.762 206 T HA 0.245 4.595 4.350 0.000 0.000 0.303 206 T C 0.040 174.808 174.700 0.113 0.000 0.977 206 T CA -0.649 61.545 62.100 0.157 0.000 0.961 206 T CB 0.517 69.508 68.868 0.205 0.000 0.944 206 T HN 0.400 nan 8.240 nan 0.000 0.481 207 H N 1.702 120.800 119.070 0.046 0.000 2.946 207 H HA 0.660 5.217 4.556 0.000 0.000 0.365 207 H C -1.670 173.633 175.328 -0.041 0.000 1.197 207 H CA -1.457 54.566 56.048 -0.040 0.000 1.131 207 H CB 1.228 30.892 29.762 -0.163 0.000 1.849 207 H HN 0.232 nan 8.280 nan 0.000 0.555 208 L N 2.102 123.370 121.223 0.075 0.000 2.333 208 L HA 0.304 4.645 4.340 0.000 0.000 0.280 208 L C -0.875 176.006 176.870 0.017 0.000 1.004 208 L CA -0.823 54.067 54.840 0.083 0.000 0.820 208 L CB 0.585 42.672 42.059 0.047 0.000 1.247 208 L HN 0.584 nan 8.230 nan 0.000 0.416 209 Y N 2.066 122.406 120.300 0.067 0.000 2.411 209 Y HA 0.014 4.564 4.550 0.000 0.000 0.333 209 Y C 1.895 177.715 175.900 -0.134 0.000 1.186 209 Y CA 0.537 58.569 58.100 -0.112 0.000 1.381 209 Y CB 1.038 39.295 38.460 -0.338 0.000 1.273 209 Y HN 0.717 nan 8.280 nan 0.000 0.546 210 S N 1.317 117.053 115.700 0.061 0.000 2.383 210 S HA -0.222 4.248 4.470 0.000 0.000 0.229 210 S C 1.331 175.935 174.600 0.006 0.000 1.030 210 S CA 1.604 59.818 58.200 0.024 0.000 1.002 210 S CB -0.357 62.862 63.200 0.031 0.000 0.829 210 S HN 0.796 nan 8.310 nan 0.000 0.467 211 N N 0.838 119.523 118.700 -0.026 0.000 2.413 211 N HA -0.039 4.701 4.740 0.000 0.000 0.207 211 N C 0.023 175.567 175.510 0.057 0.000 1.206 211 N CA 0.340 53.383 53.050 -0.013 0.000 0.832 211 N CB -0.814 37.664 38.487 -0.015 0.000 1.037 211 N HN 0.574 nan 8.380 nan 0.000 0.467 212 H N -0.669 118.366 119.070 -0.058 0.000 2.567 212 H HA 0.310 4.866 4.556 0.000 0.000 0.267 212 H C 1.026 176.198 175.328 -0.260 0.000 1.148 212 H CA -0.456 55.458 56.048 -0.224 0.000 1.031 212 H CB 0.614 30.258 29.762 -0.197 0.000 1.691 212 H HN 0.057 nan 8.280 nan 0.000 0.588 213 M N 0.110 119.675 119.600 -0.058 0.000 2.236 213 M HA -0.080 4.400 4.480 0.000 0.000 0.266 213 M C 0.955 177.173 176.300 -0.136 0.000 1.070 213 M CA 1.134 56.351 55.300 -0.138 0.000 1.137 213 M CB -0.194 32.373 32.600 -0.055 0.000 1.378 213 M HN 0.293 nan 8.290 nan 0.000 0.426 214 D N 0.579 120.959 120.400 -0.033 0.000 2.123 214 D HA -0.110 4.531 4.640 0.000 0.000 0.200 214 D C 2.113 178.391 176.300 -0.038 0.000 0.976 214 D CA 1.141 55.159 54.000 0.031 0.000 0.831 214 D CB -0.224 40.589 40.800 0.022 0.000 0.974 214 D HN 0.337 nan 8.370 nan 0.000 0.469 215 Q N -0.123 119.564 119.800 -0.189 0.000 2.167 215 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 215 Q C 2.120 178.012 176.000 -0.181 0.000 0.970 215 Q CA 1.258 56.886 55.803 -0.291 0.000 0.855 215 Q CB -0.278 28.021 28.738 -0.732 0.000 0.911 215 Q HN 0.170 nan 8.270 nan 0.000 0.438 216 T N -0.136 114.273 114.554 -0.243 0.000 2.770 216 T HA -0.122 4.228 4.350 0.000 0.000 0.263 216 T C 1.342 176.018 174.700 -0.040 0.000 1.039 216 T CA 1.195 63.234 62.100 -0.101 0.000 1.142 216 T CB -0.274 68.480 68.868 -0.189 0.000 0.868 216 T HN 0.327 nan 8.240 nan 0.000 0.435 217 H N 0.876 119.941 119.070 -0.008 0.000 2.319 217 H HA -0.046 4.510 4.556 0.000 0.000 0.297 217 H C 2.303 177.633 175.328 0.004 0.000 1.097 217 H CA 1.272 57.318 56.048 -0.004 0.000 1.285 217 H CB -0.825 28.931 29.762 -0.011 0.000 1.368 217 H HN 0.166 nan 8.280 nan 0.000 0.495 218 L N 1.141 122.442 121.223 0.130 0.000 2.012 218 L HA -0.198 4.142 4.340 0.000 0.000 0.210 218 L C 2.532 179.442 176.870 0.065 0.000 1.073 218 L CA 1.904 56.793 54.840 0.082 0.000 0.748 218 L CB -0.921 41.182 42.059 0.073 0.000 0.891 218 L HN 0.204 nan 8.230 nan 0.000 0.431 219 Q N -1.260 118.598 119.800 0.097 0.000 2.050 219 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 219 Q C 2.213 178.234 176.000 0.034 0.000 0.980 219 Q CA 1.822 57.680 55.803 0.092 0.000 0.840 219 Q CB -0.246 28.618 28.738 0.211 0.000 0.898 219 Q HN 0.466 nan 8.270 nan 0.000 0.424 220 L N 0.604 121.853 121.223 0.044 0.000 2.261 220 L HA -0.112 4.228 4.340 0.000 0.000 0.216 220 L C 1.931 178.807 176.870 0.011 0.000 1.114 220 L CA 1.880 56.732 54.840 0.020 0.000 0.777 220 L CB -0.435 41.649 42.059 0.041 0.000 0.910 220 L HN 0.262 nan 8.230 nan 0.000 0.440 221 S N -1.046 114.662 115.700 0.013 0.000 2.679 221 S HA 0.210 4.681 4.470 0.000 0.000 0.233 221 S C 0.602 175.181 174.600 -0.034 0.000 0.951 221 S CA -0.613 57.587 58.200 0.000 0.000 0.973 221 S CB -0.270 62.939 63.200 0.015 0.000 0.778 221 S HN 0.316 nan 8.310 nan 0.000 0.477 222 R N 0.697 121.142 120.500 -0.091 0.000 2.803 222 R HA 0.529 4.870 4.340 0.000 0.000 0.276 222 R C -1.042 175.173 176.300 -0.142 0.000 0.978 222 R CA -0.866 55.107 56.100 -0.213 0.000 0.939 222 R CB 0.797 30.780 30.300 -0.528 0.000 1.179 222 R HN 0.216 nan 8.270 nan 0.000 0.472 223 E N 2.460 122.642 120.200 -0.030 0.000 2.174 223 E HA 0.265 4.616 4.350 0.000 0.000 0.282 223 E C -2.284 174.419 176.600 0.172 0.000 0.992 223 E CA -2.591 53.859 56.400 0.082 0.000 0.803 223 E CB 0.890 30.654 29.700 0.107 0.000 1.090 223 E HN 0.217 nan 8.360 nan 0.000 0.396 224 P HA 0.000 nan 4.420 nan 0.000 0.265 224 P C -0.051 177.330 177.300 0.135 0.000 1.187 224 P CA 0.453 63.630 63.100 0.127 0.000 0.766 224 P CB 0.686 32.443 31.700 0.095 0.000 0.820 225 R N 3.088 123.665 120.500 0.129 0.000 2.893 225 R HA 0.593 4.933 4.340 0.000 0.000 0.245 225 R C -2.382 173.965 176.300 0.079 0.000 1.192 225 R CA -2.052 54.094 56.100 0.078 0.000 1.077 225 R CB -0.546 29.768 30.300 0.023 0.000 1.253 225 R HN 0.264 nan 8.270 nan 0.000 0.505 226 P HA 0.064 nan 4.420 nan 0.000 0.271 226 P C -0.761 176.597 177.300 0.096 0.000 1.216 226 P CA -0.328 62.815 63.100 0.071 0.000 0.771 226 P CB 0.386 32.117 31.700 0.052 0.000 0.864 227 L N 5.860 127.144 121.223 0.101 0.000 2.410 227 L HA 0.241 4.581 4.340 0.000 0.000 0.273 227 L C -1.530 175.412 176.870 0.120 0.000 1.152 227 L CA -1.876 53.035 54.840 0.118 0.000 0.855 227 L CB -0.758 41.362 42.059 0.101 0.000 1.129 227 L HN 0.343 nan 8.230 nan 0.000 0.463 228 P HA 0.039 nan 4.420 nan 0.000 0.272 228 P C -0.526 176.819 177.300 0.075 0.000 1.248 228 P CA -0.418 62.742 63.100 0.099 0.000 0.799 228 P CB 0.832 32.561 31.700 0.048 0.000 0.997 229 K N 0.680 121.090 120.400 0.017 0.000 2.221 229 K HA 0.422 4.743 4.320 0.000 0.000 0.258 229 K C -0.503 176.024 176.600 -0.121 0.000 0.944 229 K CA -0.991 55.294 56.287 -0.003 0.000 0.823 229 K CB 0.574 33.074 32.500 0.001 0.000 1.113 229 K HN 0.387 nan 8.250 nan 0.000 0.431 230 L N 5.082 126.187 121.223 -0.195 0.000 2.307 230 L HA 0.524 4.865 4.340 0.000 0.000 0.282 230 L C -0.754 175.977 176.870 -0.231 0.000 1.051 230 L CA -0.630 53.951 54.840 -0.431 0.000 0.804 230 L CB 0.909 42.424 42.059 -0.907 0.000 1.197 230 L HN 0.595 nan 8.230 nan 0.000 0.431 231 I N 5.130 125.589 120.570 -0.186 0.000 2.498 231 I HA 0.384 4.554 4.170 0.000 0.000 0.290 231 I C -0.378 175.704 176.117 -0.059 0.000 1.032 231 I CA -0.245 61.001 61.300 -0.090 0.000 1.073 231 I CB 2.304 40.253 38.000 -0.085 0.000 1.251 231 I HN 0.431 nan 8.210 nan 0.000 0.426 232 I N 7.016 127.573 120.570 -0.022 0.000 2.330 232 I HA 0.278 4.448 4.170 0.000 0.000 0.286 232 I C 1.047 177.104 176.117 -0.099 0.000 1.025 232 I CA -0.584 60.691 61.300 -0.042 0.000 1.197 232 I CB 1.151 39.207 38.000 0.093 0.000 1.358 232 I HN 0.615 nan 8.210 nan 0.000 0.467 233 K N 5.483 125.780 120.400 -0.172 0.000 2.097 233 K HA -0.094 4.226 4.320 0.000 0.000 0.206 233 K C 0.360 176.876 176.600 -0.140 0.000 1.049 233 K CA 1.195 57.395 56.287 -0.146 0.000 0.933 233 K CB -0.014 32.392 32.500 -0.157 0.000 0.717 233 K HN 0.610 nan 8.250 nan 0.000 0.442 234 R N -1.030 119.360 120.500 -0.183 0.000 2.836 234 R HA 0.593 4.933 4.340 0.000 0.000 0.269 234 R C -1.470 174.706 176.300 -0.206 0.000 1.010 234 R CA -0.820 55.178 56.100 -0.171 0.000 0.930 234 R CB 1.405 31.605 30.300 -0.165 0.000 1.218 234 R HN -0.088 nan 8.270 nan 0.000 0.473 235 A N 1.899 124.612 122.820 -0.178 0.000 2.511 235 A HA 0.487 4.807 4.320 0.000 0.000 0.340 235 A C -2.241 175.190 177.584 -0.256 0.000 1.396 235 A CA -1.741 50.184 52.037 -0.188 0.000 0.887 235 A CB -0.171 18.785 19.000 -0.073 0.000 1.145 235 A HN 0.539 nan 8.150 nan 0.000 0.497 236 P HA -0.043 nan 4.420 nan 0.000 0.269 236 P C 0.711 177.880 177.300 -0.218 0.000 1.205 236 P CA 0.006 62.855 63.100 -0.418 0.000 0.780 236 P CB 0.669 31.906 31.700 -0.772 0.000 0.858 237 E N -0.004 120.123 120.200 -0.122 0.000 2.481 237 E HA 0.009 4.360 4.350 0.000 0.000 0.195 237 E C -0.269 176.329 176.600 -0.003 0.000 1.047 237 E CA 0.243 56.615 56.400 -0.046 0.000 0.867 237 E CB 0.187 29.873 29.700 -0.024 0.000 0.858 237 E HN 0.506 nan 8.360 nan 0.000 0.513 238 S N -1.431 114.270 115.700 0.001 0.000 2.567 238 S HA 0.140 4.610 4.470 0.000 0.000 0.270 238 S C 0.242 174.898 174.600 0.093 0.000 1.152 238 S CA -0.830 57.411 58.200 0.068 0.000 0.835 238 S CB 0.646 63.949 63.200 0.172 0.000 1.115 238 S HN 0.052 nan 8.310 nan 0.000 0.459 239 I N 0.662 121.241 120.570 0.015 0.000 2.700 239 I HA 0.076 4.246 4.170 0.000 0.000 0.261 239 I C 0.944 177.042 176.117 -0.031 0.000 1.219 239 I CA 1.254 62.568 61.300 0.024 0.000 1.463 239 I CB -0.360 37.449 38.000 -0.318 0.000 1.092 239 I HN 0.694 nan 8.210 nan 0.000 0.452 240 F N 0.605 120.685 119.950 0.216 0.000 2.748 240 F HA 0.027 4.554 4.527 0.000 0.000 0.299 240 F C 1.001 176.901 175.800 0.167 0.000 1.154 240 F CA 0.361 58.466 58.000 0.175 0.000 1.446 240 F CB -0.690 38.381 39.000 0.119 0.000 1.112 240 F HN 0.319 nan 8.300 nan 0.000 0.584 241 D N -2.378 118.178 120.400 0.260 0.000 2.894 241 D HA 0.124 4.764 4.640 0.000 0.000 0.273 241 D C -0.335 176.000 176.300 0.058 0.000 1.328 241 D CA -0.235 53.846 54.000 0.135 0.000 0.845 241 D CB -0.564 40.274 40.800 0.063 0.000 1.072 241 D HN 0.127 nan 8.370 nan 0.000 0.484 242 Y N 0.151 120.513 120.300 0.103 0.000 2.408 242 Y HA 0.658 5.208 4.550 0.000 0.000 0.324 242 Y C 0.926 176.888 175.900 0.103 0.000 1.302 242 Y CA -0.962 57.174 58.100 0.061 0.000 1.384 242 Y CB 1.010 39.579 38.460 0.183 0.000 1.367 242 Y HN -0.120 nan 8.280 nan 0.000 0.525 243 R N 0.042 120.647 120.500 0.176 0.000 2.680 243 R HA 0.141 4.482 4.340 0.000 0.000 0.269 243 R C 0.124 176.556 176.300 0.219 0.000 1.026 243 R CA -1.230 55.000 56.100 0.217 0.000 0.889 243 R CB 0.572 30.966 30.300 0.158 0.000 1.241 243 R HN 0.644 nan 8.270 nan 0.000 0.463 244 F N 2.653 122.694 119.950 0.151 0.000 2.050 244 F HA -0.347 4.180 4.527 0.000 0.000 0.294 244 F C 1.477 177.333 175.800 0.094 0.000 1.113 244 F CA 2.870 60.927 58.000 0.095 0.000 1.225 244 F CB 0.056 39.111 39.000 0.091 0.000 0.953 244 F HN 0.753 nan 8.300 nan 0.000 0.501 245 E N -0.297 119.866 120.200 -0.062 0.000 2.333 245 E HA -0.216 4.135 4.350 0.000 0.000 0.200 245 E C 1.644 178.080 176.600 -0.274 0.000 1.010 245 E CA 1.246 57.536 56.400 -0.183 0.000 0.841 245 E CB -0.426 29.261 29.700 -0.021 0.000 0.757 245 E HN 0.494 nan 8.360 nan 0.000 0.508 246 D N -0.508 119.659 120.400 -0.388 0.000 2.312 246 D HA -0.027 4.613 4.640 0.000 0.000 0.211 246 D C -0.315 175.538 176.300 -0.744 0.000 0.964 246 D CA 0.657 54.296 54.000 -0.601 0.000 0.877 246 D CB 0.163 40.438 40.800 -0.874 0.000 0.924 246 D HN 0.142 nan 8.370 nan 0.000 0.515 247 F N 0.369 120.176 119.950 -0.238 0.000 2.467 247 F HA 0.432 4.959 4.527 0.000 0.000 0.336 247 F C 0.453 176.046 175.800 -0.345 0.000 1.123 247 F CA -1.068 56.760 58.000 -0.286 0.000 0.964 247 F CB 1.868 40.669 39.000 -0.332 0.000 1.136 247 F HN -0.417 nan 8.300 nan 0.000 0.447 248 E N 3.355 123.482 120.200 -0.122 0.000 2.288 248 E HA 0.735 5.085 4.350 0.000 0.000 0.268 248 E C -1.318 175.169 176.600 -0.188 0.000 0.885 248 E CA -0.712 55.592 56.400 -0.161 0.000 0.767 248 E CB 1.876 31.498 29.700 -0.130 0.000 1.220 248 E HN 0.509 nan 8.360 nan 0.000 0.427 249 I N -0.000 120.458 120.570 -0.187 0.000 2.509 249 I HA 0.611 4.781 4.170 0.000 0.000 0.293 249 I C -0.761 175.300 176.117 -0.092 0.000 1.020 249 I CA -0.798 60.380 61.300 -0.203 0.000 1.088 249 I CB 2.083 39.913 38.000 -0.283 0.000 1.267 249 I HN 0.311 nan 8.210 nan 0.000 0.430 250 E N 3.222 123.385 120.200 -0.061 0.000 2.317 250 E HA 0.718 5.068 4.350 0.000 0.000 0.270 250 E C 0.297 176.912 176.600 0.024 0.000 0.885 250 E CA -1.094 55.300 56.400 -0.011 0.000 0.760 250 E CB 2.012 31.704 29.700 -0.013 0.000 1.227 250 E HN 1.030 nan 8.360 nan 0.000 0.434 251 G N 1.005 109.834 108.800 0.049 0.000 2.157 251 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 251 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 251 G C -0.656 174.315 174.900 0.119 0.000 0.982 251 G CA -0.013 45.125 45.100 0.063 0.000 0.650 251 G HN 0.492 nan 8.290 nan 0.000 0.527 252 Y N 1.966 122.248 120.300 -0.031 0.000 2.556 252 Y HA 0.552 5.102 4.550 0.001 0.000 0.352 252 Y C -0.306 175.569 175.900 -0.041 0.000 1.006 252 Y CA -1.365 56.715 58.100 -0.034 0.000 1.277 252 Y CB 0.653 39.086 38.460 -0.045 0.000 1.136 252 Y HN 0.139 nan 8.280 nan 0.000 0.523 253 D N 8.624 128.855 120.400 -0.282 0.000 2.408 253 D HA 0.302 4.942 4.640 0.000 0.000 0.261 253 D C -2.633 173.385 176.300 -0.470 0.000 1.190 253 D CA -1.575 52.219 54.000 -0.344 0.000 0.910 253 D CB 1.232 41.908 40.800 -0.207 0.000 1.097 253 D HN 0.282 nan 8.370 nan 0.000 0.522 254 P HA 0.159 nan 4.420 nan 0.000 0.279 254 P C -0.244 176.875 177.300 -0.301 0.000 1.276 254 P CA -0.455 62.332 63.100 -0.522 0.000 0.801 254 P CB 1.168 32.436 31.700 -0.720 0.000 1.127 255 H N -0.136 118.842 119.070 -0.153 0.000 2.597 255 H HA 0.173 4.729 4.556 0.000 0.000 0.370 255 H C -1.590 173.695 175.328 -0.072 0.000 1.281 255 H CA -0.849 55.152 56.048 -0.078 0.000 1.422 255 H CB -0.082 29.662 29.762 -0.030 0.000 1.524 255 H HN 0.391 nan 8.280 nan 0.000 0.607 256 P HA -0.093 nan 4.420 nan 0.000 0.273 256 P C 1.050 178.394 177.300 0.073 0.000 1.258 256 P CA 0.207 63.339 63.100 0.053 0.000 0.802 256 P CB 0.130 31.865 31.700 0.059 0.000 1.040 257 G N 0.875 109.720 108.800 0.076 0.000 2.869 257 G HA2 -0.319 3.642 3.960 0.000 0.000 0.236 257 G HA3 -0.319 3.642 3.960 0.000 0.000 0.236 257 G C 0.470 175.444 174.900 0.124 0.000 1.134 257 G CA 1.628 46.786 45.100 0.097 0.000 0.748 257 G HN 0.721 nan 8.290 nan 0.000 0.644 258 I N -0.605 120.053 120.570 0.147 0.000 2.990 258 I HA -0.213 3.957 4.170 0.000 0.000 0.126 258 I C 0.072 176.325 176.117 0.227 0.000 0.911 258 I CA 0.579 62.007 61.300 0.213 0.000 2.775 258 I CB -0.361 37.850 38.000 0.352 0.000 0.775 258 I HN 0.051 nan 8.210 nan 0.000 0.350 259 K N 5.673 126.174 120.400 0.168 0.000 2.235 259 K HA 0.867 5.187 4.320 0.000 0.000 0.266 259 K C -0.241 176.424 176.600 0.108 0.000 0.980 259 K CA -0.535 55.833 56.287 0.135 0.000 0.849 259 K CB 2.101 34.653 32.500 0.086 0.000 1.098 259 K HN 0.751 nan 8.250 nan 0.000 0.445 260 A N 4.418 127.308 122.820 0.116 0.000 2.549 260 A HA 0.633 4.953 4.320 0.000 0.000 0.297 260 A C -2.636 175.027 177.584 0.133 0.000 1.061 260 A CA -1.239 50.829 52.037 0.052 0.000 0.690 260 A CB 1.208 20.087 19.000 -0.203 0.000 1.287 260 A HN 0.473 nan 8.150 nan 0.000 0.402 261 P HA 0.389 nan 4.420 nan 0.000 0.274 261 P C -0.490 176.926 177.300 0.194 0.000 1.231 261 P CA -0.196 62.986 63.100 0.136 0.000 0.790 261 P CB 1.335 33.081 31.700 0.078 0.000 0.951 262 V N 1.419 121.398 119.914 0.107 0.000 2.617 262 V HA 0.529 4.649 4.120 0.000 0.000 0.298 262 V C 0.001 176.085 176.094 -0.018 0.000 1.048 262 V CA -0.722 61.635 62.300 0.095 0.000 0.964 262 V CB 1.154 33.064 31.823 0.144 0.000 1.004 262 V HN 0.811 nan 8.190 nan 0.000 0.466 263 A N 7.063 129.789 122.820 -0.156 0.000 2.302 263 A HA 0.577 4.897 4.320 0.000 0.000 0.295 263 A C -0.113 177.495 177.584 0.040 0.000 1.235 263 A CA -0.416 51.455 52.037 -0.277 0.000 0.876 263 A CB -0.214 18.281 19.000 -0.842 0.000 1.133 263 A HN 0.674 nan 8.150 nan 0.000 0.533 264 I N 0.000 120.606 120.570 0.061 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.381 61.300 0.135 0.000 1.566 264 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494