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 1h0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASESVI SFMSWFQQKP GQPPKLLIYA DATA SEQUENCE ANQGSGVPAR FSGSGSGTDF SLNIHPMEED DTAMYFcQQS KEVPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVRWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHAAS DATA SEQUENCE PIVKSFNRNE C 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.000 54.000 0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.296 121.865 120.570 -0.002 0.000 2.281 2 I HA 0.215 4.356 4.170 -0.048 0.000 0.293 2 I C -0.023 176.100 176.117 0.009 0.000 1.085 2 I CA -0.725 60.578 61.300 0.004 0.000 1.257 2 I CB 0.798 38.794 38.000 -0.005 0.000 1.430 2 I HN 0.004 nan 8.210 nan 0.000 0.489 3 V N 7.786 127.713 119.914 0.023 0.000 2.508 3 V HA 0.185 4.276 4.120 -0.048 0.000 0.281 3 V C 0.380 176.498 176.094 0.039 0.000 1.041 3 V CA -0.249 62.070 62.300 0.032 0.000 1.016 3 V CB 1.110 32.955 31.823 0.036 0.000 0.984 3 V HN 0.470 nan 8.190 nan 0.000 0.478 4 L N 4.870 126.119 121.223 0.044 0.000 2.280 4 L HA 0.437 4.748 4.340 -0.048 0.000 0.287 4 L C 0.149 177.063 176.870 0.072 0.000 1.023 4 L CA -0.200 54.669 54.840 0.048 0.000 0.819 4 L CB 1.413 43.483 42.059 0.019 0.000 1.212 4 L HN 0.561 nan 8.230 nan 0.000 0.420 5 T N 3.007 117.609 114.554 0.079 0.000 2.781 5 T HA 0.219 4.540 4.350 -0.048 0.000 0.305 5 T C -0.175 174.588 174.700 0.105 0.000 1.001 5 T CA -0.230 61.921 62.100 0.085 0.000 0.950 5 T CB 1.039 69.952 68.868 0.074 0.000 0.955 5 T HN 0.477 nan 8.240 nan 0.000 0.471 6 Q N 2.745 122.614 119.800 0.114 0.000 2.271 6 Q HA 0.585 4.896 4.340 -0.048 0.000 0.258 6 Q C -0.630 175.444 176.000 0.123 0.000 0.936 6 Q CA -0.559 55.331 55.803 0.145 0.000 0.909 6 Q CB 0.822 29.657 28.738 0.162 0.000 1.253 6 Q HN 0.786 nan 8.270 nan 0.000 0.440 7 S N 3.431 119.210 115.700 0.131 0.000 2.556 7 S HA 0.741 5.182 4.470 -0.048 0.000 0.271 7 S C -2.861 171.791 174.600 0.086 0.000 1.135 7 S CA -1.267 56.988 58.200 0.091 0.000 0.858 7 S CB 2.156 65.398 63.200 0.071 0.000 1.114 7 S HN 0.500 nan 8.310 nan 0.000 0.468 8 P HA 0.451 nan 4.420 nan 0.000 0.281 8 P C 0.629 177.955 177.300 0.043 0.000 1.281 8 P CA -0.518 62.608 63.100 0.043 0.000 0.811 8 P CB 1.050 32.767 31.700 0.028 0.000 1.154 9 A N 0.181 123.019 122.820 0.030 0.000 1.929 9 A HA 0.048 4.339 4.320 -0.048 0.000 0.216 9 A C 1.345 178.937 177.584 0.013 0.000 1.176 9 A CA 1.483 53.532 52.037 0.020 0.000 0.628 9 A CB -0.684 18.323 19.000 0.012 0.000 0.816 9 A HN 0.595 nan 8.150 nan 0.000 0.444 10 S N -1.661 114.047 115.700 0.014 0.000 2.564 10 S HA 0.709 5.150 4.470 -0.048 0.000 0.274 10 S C -1.138 173.476 174.600 0.025 0.000 1.124 10 S CA -0.191 58.019 58.200 0.016 0.000 0.869 10 S CB 1.315 64.513 63.200 -0.005 0.000 1.105 10 S HN 1.146 nan 8.310 nan 0.000 0.472 11 L N 0.967 122.213 121.223 0.039 0.000 2.672 11 L HA 0.955 5.266 4.340 -0.048 0.000 0.256 11 L C -1.525 175.383 176.870 0.064 0.000 0.946 11 L CA -0.911 53.953 54.840 0.040 0.000 0.889 11 L CB 1.215 43.287 42.059 0.023 0.000 1.441 11 L HN 0.768 nan 8.230 nan 0.000 0.418 12 A N 2.539 125.402 122.820 0.071 0.000 2.330 12 A HA 0.879 5.170 4.320 -0.048 0.000 0.313 12 A C -1.081 176.543 177.584 0.066 0.000 1.124 12 A CA -0.610 51.487 52.037 0.100 0.000 0.774 12 A CB 1.858 20.957 19.000 0.165 0.000 1.198 12 A HN 0.657 nan 8.150 nan 0.000 0.465 13 V N 1.755 121.696 119.914 0.045 0.000 2.604 13 V HA 0.477 4.568 4.120 -0.048 0.000 0.305 13 V C 0.454 176.548 176.094 0.000 0.000 1.043 13 V CA -0.598 61.712 62.300 0.015 0.000 0.888 13 V CB 2.086 33.904 31.823 -0.008 0.000 0.995 13 V HN 0.928 nan 8.190 nan 0.000 0.429 14 S N 3.512 119.208 115.700 -0.008 0.000 2.592 14 S HA 0.516 4.957 4.470 -0.048 0.000 0.271 14 S C 0.025 174.600 174.600 -0.043 0.000 1.326 14 S CA -0.499 57.683 58.200 -0.030 0.000 1.024 14 S CB 0.642 63.827 63.200 -0.025 0.000 0.921 14 S HN 0.522 nan 8.310 nan 0.000 0.527 15 L N 2.004 123.192 121.223 -0.058 0.000 2.559 15 L HA 0.127 4.438 4.340 -0.048 0.000 0.282 15 L C 1.656 178.480 176.870 -0.075 0.000 1.232 15 L CA 0.926 55.724 54.840 -0.070 0.000 0.885 15 L CB -0.314 41.704 42.059 -0.069 0.000 1.131 15 L HN 1.080 nan 8.230 nan 0.000 0.498 16 G N 1.238 109.971 108.800 -0.113 0.000 2.267 16 G HA2 -0.236 3.695 3.960 -0.048 0.000 0.257 16 G HA3 -0.236 3.695 3.960 -0.048 0.000 0.257 16 G C 0.501 175.330 174.900 -0.118 0.000 0.998 16 G CA -0.071 44.943 45.100 -0.144 0.000 0.620 16 G HN 0.538 nan 8.290 nan 0.000 0.529 17 Q N 0.176 119.952 119.800 -0.039 0.000 2.177 17 Q HA 0.593 4.904 4.340 -0.048 0.000 0.183 17 Q C 0.902 176.980 176.000 0.130 0.000 1.040 17 Q CA -0.015 55.825 55.803 0.063 0.000 1.089 17 Q CB 0.517 29.271 28.738 0.025 0.000 1.130 17 Q HN 0.821 nan 8.270 nan 0.000 0.575 18 R N -1.288 119.300 120.500 0.145 0.000 2.711 18 R HA 0.795 5.106 4.340 -0.048 0.000 0.284 18 R C -1.359 174.927 176.300 -0.023 0.000 0.968 18 R CA -0.687 55.471 56.100 0.097 0.000 0.924 18 R CB 1.491 31.815 30.300 0.041 0.000 1.162 18 R HN 0.473 nan 8.270 nan 0.000 0.465 19 A N 2.060 124.834 122.820 -0.077 0.000 2.318 19 A HA 0.568 4.859 4.320 -0.048 0.000 0.324 19 A C -0.901 176.594 177.584 -0.147 0.000 1.170 19 A CA -0.719 51.251 52.037 -0.112 0.000 0.810 19 A CB 1.728 20.637 19.000 -0.151 0.000 1.198 19 A HN 0.749 nan 8.150 nan 0.000 0.484 20 T N 3.094 117.574 114.554 -0.123 0.000 2.809 20 T HA 0.579 4.900 4.350 -0.048 0.000 0.284 20 T C -0.500 174.132 174.700 -0.114 0.000 0.992 20 T CA 0.038 62.060 62.100 -0.130 0.000 0.957 20 T CB 0.483 69.298 68.868 -0.088 0.000 0.942 20 T HN 0.470 nan 8.240 nan 0.000 0.439 21 I N 2.995 123.468 120.570 -0.161 0.000 2.509 21 I HA 0.527 4.668 4.170 -0.048 0.000 0.293 21 I C 0.274 176.412 176.117 0.035 0.000 1.020 21 I CA -0.737 60.520 61.300 -0.073 0.000 1.088 21 I CB 2.081 40.000 38.000 -0.134 0.000 1.267 21 I HN 0.664 nan 8.210 nan 0.000 0.430 22 S N 4.417 120.224 115.700 0.177 0.000 2.600 22 S HA 0.703 5.144 4.470 -0.048 0.000 0.300 22 S C -0.941 173.889 174.600 0.384 0.000 1.087 22 S CA -0.719 57.649 58.200 0.281 0.000 0.965 22 S CB 2.108 65.402 63.200 0.156 0.000 1.089 22 S HN 0.752 nan 8.310 nan 0.000 0.496 23 c N 2.328 121.172 118.600 0.408 0.000 2.516 23 c HA 0.730 5.271 4.570 -0.048 0.000 0.338 23 c C -0.579 173.667 174.090 0.260 0.000 1.132 23 c CA -0.400 56.096 56.329 0.279 0.000 1.310 23 c CB 0.471 43.057 42.510 0.127 0.000 1.898 23 c HN 1.105 nan 8.230 nan 0.000 0.452 24 R N 4.393 124.999 120.500 0.177 0.000 2.387 24 R HA 0.732 5.043 4.340 -0.048 0.000 0.314 24 R C -0.266 176.113 176.300 0.133 0.000 0.958 24 R CA -0.116 56.078 56.100 0.157 0.000 0.846 24 R CB 1.473 31.835 30.300 0.103 0.000 1.147 24 R HN 0.909 nan 8.270 nan 0.000 0.447 25 A N 2.158 125.073 122.820 0.159 0.000 2.304 25 A HA 0.232 4.523 4.320 -0.048 0.000 0.301 25 A C 0.922 178.557 177.584 0.085 0.000 1.132 25 A CA -0.341 51.765 52.037 0.114 0.000 0.819 25 A CB 1.103 20.187 19.000 0.141 0.000 1.094 25 A HN 0.942 nan 8.150 nan 0.000 0.492 26 S N 0.504 116.240 115.700 0.061 0.000 2.555 26 S HA 0.068 4.509 4.470 -0.048 0.000 0.230 26 S C 0.431 175.058 174.600 0.045 0.000 0.978 26 S CA 0.991 59.220 58.200 0.048 0.000 0.934 26 S CB -0.141 63.082 63.200 0.037 0.000 0.766 26 S HN 0.816 nan 8.310 nan 0.000 0.533 27 E N 0.082 120.314 120.200 0.055 0.000 2.412 27 E HA 0.411 4.732 4.350 -0.048 0.000 0.279 27 E C -1.345 175.301 176.600 0.077 0.000 0.984 27 E CA -0.586 55.845 56.400 0.052 0.000 0.788 27 E CB 1.920 31.642 29.700 0.036 0.000 1.277 27 E HN 0.111 nan 8.360 nan 0.000 0.455 28 S N 0.653 116.400 115.700 0.078 0.000 2.560 28 S HA 0.119 4.560 4.470 -0.048 0.000 0.284 28 S C 0.844 175.518 174.600 0.123 0.000 1.327 28 S CA 0.286 58.554 58.200 0.113 0.000 1.055 28 S CB 0.797 64.054 63.200 0.094 0.000 0.868 28 S HN 0.449 nan 8.310 nan 0.000 0.506 29 V N 4.116 124.137 119.914 0.178 0.000 2.840 29 V HA 0.407 4.498 4.120 -0.048 0.000 0.234 29 V C 0.937 177.179 176.094 0.247 0.000 1.159 29 V CA -0.019 62.373 62.300 0.153 0.000 1.194 29 V CB -1.582 30.273 31.823 0.053 0.000 0.971 29 V HN 0.907 nan 8.190 nan 0.000 0.494 30 I N 2.245 122.775 120.570 -0.067 0.000 2.771 30 I HA -0.252 3.889 4.170 -0.048 0.000 0.151 30 I C 0.209 176.132 176.117 -0.324 0.000 0.889 30 I CA 1.134 62.270 61.300 -0.272 0.000 2.737 30 I CB -0.319 37.365 38.000 -0.527 0.000 0.595 30 I HN 0.426 nan 8.210 nan 0.000 0.353 31 S N 6.437 121.959 115.700 -0.297 0.000 2.420 31 S HA 0.445 4.887 4.470 -0.048 0.000 0.313 31 S C -0.280 174.108 174.600 -0.353 0.000 1.079 31 S CA -0.478 57.638 58.200 -0.141 0.000 1.104 31 S CB 0.258 63.529 63.200 0.118 0.000 0.969 31 S HN 0.317 nan 8.310 nan 0.000 0.471 32 F N 3.614 123.527 119.950 -0.062 0.000 2.626 32 F HA 0.386 4.886 4.527 -0.045 0.000 0.353 32 F C 0.176 175.849 175.800 -0.212 0.000 1.230 32 F CA -0.455 57.489 58.000 -0.094 0.000 1.298 32 F CB -0.161 38.801 39.000 -0.063 0.000 1.670 32 F HN 0.372 nan 8.300 nan 0.000 0.633 33 M N 1.517 120.979 119.600 -0.230 0.000 2.327 33 M HA 0.596 5.047 4.480 -0.048 0.000 0.298 33 M C -1.083 175.017 176.300 -0.333 0.000 1.065 33 M CA -0.186 54.858 55.300 -0.427 0.000 0.916 33 M CB 1.720 33.785 32.600 -0.892 0.000 1.630 33 M HN -0.018 nan 8.290 nan 0.000 0.442 34 S N 2.789 118.253 115.700 -0.392 0.000 2.599 34 S HA 0.810 5.252 4.470 -0.048 0.000 0.294 34 S C -1.910 172.335 174.600 -0.592 0.000 1.094 34 S CA -0.506 57.454 58.200 -0.401 0.000 0.931 34 S CB 1.156 64.087 63.200 -0.447 0.000 1.093 34 S HN 0.739 nan 8.310 nan 0.000 0.488 35 W N 1.116 122.179 121.300 -0.394 0.000 2.739 35 W HA 0.669 5.293 4.660 -0.060 0.000 0.331 35 W C -1.332 174.967 176.519 -0.366 0.000 1.049 35 W CA -0.478 56.754 57.345 -0.189 0.000 1.234 35 W CB 0.985 30.440 29.460 -0.009 0.000 1.404 35 W HN 0.476 nan 8.180 nan 0.000 0.477 36 F N 1.730 121.961 119.950 0.468 0.000 2.522 36 F HA 0.452 4.952 4.527 -0.044 0.000 0.324 36 F C 0.132 176.111 175.800 0.298 0.000 1.077 36 F CA -1.173 57.022 58.000 0.325 0.000 0.944 36 F CB 2.019 41.185 39.000 0.277 0.000 1.175 36 F HN 0.133 nan 8.300 nan 0.000 0.468 37 Q N 2.649 122.617 119.800 0.281 0.000 2.340 37 Q HA 0.351 4.662 4.340 -0.048 0.000 0.268 37 Q C -1.560 174.425 176.000 -0.024 0.000 1.031 37 Q CA -0.745 55.009 55.803 -0.083 0.000 0.804 37 Q CB 2.121 30.744 28.738 -0.192 0.000 1.286 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.920 123.673 119.800 -0.079 0.000 2.320 38 Q HA 0.351 4.662 4.340 -0.048 0.000 0.268 38 Q C -1.374 174.602 176.000 -0.040 0.000 1.023 38 Q CA -0.470 55.339 55.803 0.010 0.000 0.744 38 Q CB 1.362 30.187 28.738 0.146 0.000 1.246 38 Q HN 0.501 nan 8.270 nan 0.000 0.462 39 K N 3.701 124.083 120.400 -0.030 0.000 2.098 39 K HA 0.434 4.726 4.320 -0.048 0.000 0.257 39 K C -2.317 174.287 176.600 0.008 0.000 0.999 39 K CA -1.858 54.420 56.287 -0.014 0.000 0.924 39 K CB 0.694 33.191 32.500 -0.006 0.000 1.028 39 K HN 0.479 nan 8.250 nan 0.000 0.466 40 P HA -0.096 nan 4.420 nan 0.000 0.262 40 P C 0.385 177.695 177.300 0.016 0.000 1.182 40 P CA 0.703 63.819 63.100 0.025 0.000 0.761 40 P CB 0.365 32.085 31.700 0.034 0.000 0.795 41 G N 2.004 110.813 108.800 0.015 0.000 2.143 41 G HA2 -0.218 3.713 3.960 -0.048 0.000 0.248 41 G HA3 -0.218 3.713 3.960 -0.048 0.000 0.248 41 G C -0.166 174.733 174.900 -0.000 0.000 0.991 41 G CA -0.025 45.080 45.100 0.007 0.000 0.689 41 G HN 0.676 nan 8.290 nan 0.000 0.522 42 Q N -0.490 119.309 119.800 -0.003 0.000 2.456 42 Q HA 0.580 4.891 4.340 -0.048 0.000 0.284 42 Q C -2.734 173.253 176.000 -0.021 0.000 1.061 42 Q CA -2.027 53.770 55.803 -0.010 0.000 0.799 42 Q CB 2.886 31.621 28.738 -0.005 0.000 1.445 42 Q HN 0.222 nan 8.270 nan 0.000 0.411 43 P HA 0.272 nan 4.420 nan 0.000 0.276 43 P C -2.596 174.676 177.300 -0.046 0.000 1.261 43 P CA -1.509 61.556 63.100 -0.059 0.000 0.800 43 P CB -0.158 31.505 31.700 -0.061 0.000 1.066 44 P HA 0.167 nan 4.420 nan 0.000 0.269 44 P C -0.286 177.042 177.300 0.047 0.000 1.209 44 P CA 0.366 63.446 63.100 -0.034 0.000 0.776 44 P CB 0.378 31.949 31.700 -0.214 0.000 0.876 45 K N 2.872 123.365 120.400 0.155 0.000 2.378 45 K HA 0.377 4.668 4.320 -0.048 0.000 0.252 45 K C -0.944 175.841 176.600 0.309 0.000 0.931 45 K CA -1.026 55.364 56.287 0.171 0.000 0.794 45 K CB 1.039 33.580 32.500 0.069 0.000 1.181 45 K HN 0.247 nan 8.250 nan 0.000 0.425 46 L N 4.859 126.267 121.223 0.310 0.000 2.513 46 L HA 0.037 4.348 4.340 -0.048 0.000 0.272 46 L C 0.023 176.931 176.870 0.062 0.000 1.187 46 L CA 0.390 55.354 54.840 0.207 0.000 0.895 46 L CB 0.554 42.714 42.059 0.169 0.000 1.147 46 L HN 0.894 nan 8.230 nan 0.000 0.483 47 L N 5.634 126.852 121.223 -0.008 0.000 2.435 47 L HA 0.431 4.742 4.340 -0.048 0.000 0.195 47 L C 0.041 176.926 176.870 0.024 0.000 1.072 47 L CA 0.740 55.559 54.840 -0.034 0.000 0.833 47 L CB 0.307 42.352 42.059 -0.023 0.000 1.081 47 L HN 0.486 nan 8.230 nan 0.000 0.485 48 I N -0.410 120.193 120.570 0.055 0.000 2.619 48 I HA 0.277 4.418 4.170 -0.048 0.000 0.292 48 I C -1.185 174.974 176.117 0.071 0.000 1.100 48 I CA -0.666 60.684 61.300 0.084 0.000 1.043 48 I CB 1.667 39.780 38.000 0.187 0.000 1.239 48 I HN 0.139 nan 8.210 nan 0.000 0.420 49 Y N 2.446 122.724 120.300 -0.037 0.000 2.576 49 Y HA 0.774 5.299 4.550 -0.042 0.000 0.346 49 Y C 0.543 176.407 175.900 -0.060 0.000 1.018 49 Y CA -1.110 56.945 58.100 -0.076 0.000 1.050 49 Y CB 1.541 39.964 38.460 -0.062 0.000 1.280 49 Y HN 0.770 nan 8.280 nan 0.000 0.474 50 A N 1.440 124.242 122.820 -0.031 0.000 2.822 50 A HA 0.042 4.333 4.320 -0.048 0.000 0.287 50 A C 1.497 178.991 177.584 -0.151 0.000 1.479 50 A CA 1.717 53.660 52.037 -0.156 0.000 0.779 50 A CB -2.317 16.578 19.000 -0.176 0.000 1.022 50 A HN 2.768 nan 8.150 nan 0.000 0.532 51 A N -2.345 120.418 122.820 -0.094 0.000 3.413 51 A HA -0.241 4.050 4.320 -0.048 0.000 0.268 51 A C 0.639 178.283 177.584 0.100 0.000 1.128 51 A CA 1.619 53.687 52.037 0.051 0.000 1.062 51 A CB -2.400 16.708 19.000 0.180 0.000 1.121 51 A HN 2.490 nan 8.150 nan 0.000 0.895 52 N N -0.560 117.937 118.700 -0.338 0.000 3.908 52 N HA -0.152 4.559 4.740 -0.048 0.000 0.314 52 N C -0.249 175.033 175.510 -0.379 0.000 2.092 52 N CA 1.488 54.248 53.050 -0.484 0.000 3.166 52 N CB -0.049 37.854 38.487 -0.972 0.000 0.268 52 N HN 0.769 nan 8.380 nan 0.000 0.907 53 Q N 1.036 120.759 119.800 -0.129 0.000 2.332 53 Q HA 0.333 4.644 4.340 -0.048 0.000 0.263 53 Q C 1.191 177.286 176.000 0.158 0.000 0.979 53 Q CA 0.071 55.886 55.803 0.019 0.000 0.885 53 Q CB 0.524 29.290 28.738 0.047 0.000 1.218 53 Q HN 0.659 nan 8.270 nan 0.000 0.405 54 G N 1.573 110.481 108.800 0.181 0.000 2.653 54 G HA2 0.183 4.114 3.960 -0.048 0.000 0.265 54 G HA3 0.183 4.114 3.960 -0.048 0.000 0.265 54 G C -0.217 174.758 174.900 0.124 0.000 1.237 54 G CA -0.544 44.684 45.100 0.213 0.000 0.946 54 G HN 0.523 nan 8.290 nan 0.000 0.522 55 S N -0.905 114.848 115.700 0.088 0.000 2.562 55 S HA 0.404 4.845 4.470 -0.048 0.000 0.281 55 S C 1.354 175.982 174.600 0.047 0.000 1.333 55 S CA 0.815 59.051 58.200 0.061 0.000 1.052 55 S CB 0.862 64.086 63.200 0.041 0.000 0.884 55 S HN 1.897 nan 8.310 nan 0.000 0.506 56 G N 1.623 110.450 108.800 0.046 0.000 2.258 56 G HA2 -0.224 3.707 3.960 -0.048 0.000 0.274 56 G HA3 -0.224 3.707 3.960 -0.048 0.000 0.274 56 G C -0.048 174.878 174.900 0.043 0.000 1.021 56 G CA 0.146 45.271 45.100 0.041 0.000 0.798 56 G HN 0.686 nan 8.290 nan 0.000 0.507 57 V N 1.258 121.202 119.914 0.050 0.000 2.333 57 V HA 0.366 4.458 4.120 -0.048 0.000 0.274 57 V C -1.290 174.880 176.094 0.127 0.000 1.028 57 V CA -1.649 60.679 62.300 0.047 0.000 0.851 57 V CB 1.476 33.304 31.823 0.008 0.000 1.000 57 V HN 0.154 nan 8.190 nan 0.000 0.456 58 P HA 0.018 nan 4.420 nan 0.000 0.264 58 P C 0.754 178.193 177.300 0.231 0.000 1.179 58 P CA 0.158 63.395 63.100 0.227 0.000 0.763 58 P CB 0.692 32.566 31.700 0.290 0.000 0.806 59 A N 4.096 126.984 122.820 0.114 0.000 2.178 59 A HA -0.195 4.096 4.320 -0.048 0.000 0.218 59 A C 1.881 179.485 177.584 0.032 0.000 1.157 59 A CA 1.221 53.301 52.037 0.071 0.000 0.689 59 A CB -0.833 18.188 19.000 0.034 0.000 0.787 59 A HN 0.689 nan 8.150 nan 0.000 0.465 60 R N -1.861 118.625 120.500 -0.023 0.000 2.285 60 R HA 0.040 4.351 4.340 -0.048 0.000 0.213 60 R C -0.662 175.464 176.300 -0.289 0.000 1.068 60 R CA 0.438 56.428 56.100 -0.184 0.000 1.004 60 R CB -0.427 29.690 30.300 -0.306 0.000 0.873 60 R HN 0.329 nan 8.270 nan 0.000 0.467 61 F N 2.242 122.174 119.950 -0.031 0.000 2.371 61 F HA 0.289 4.785 4.527 -0.051 0.000 0.363 61 F C 0.050 175.808 175.800 -0.070 0.000 1.122 61 F CA -0.554 57.412 58.000 -0.057 0.000 1.129 61 F CB 1.608 40.598 39.000 -0.018 0.000 1.173 61 F HN 0.046 nan 8.300 nan 0.000 0.489 62 S N 1.810 117.529 115.700 0.031 0.000 2.547 62 S HA 0.873 5.314 4.470 -0.048 0.000 0.281 62 S C -0.495 174.062 174.600 -0.072 0.000 1.118 62 S CA -0.861 57.334 58.200 -0.009 0.000 0.947 62 S CB 1.663 64.850 63.200 -0.022 0.000 1.053 62 S HN 0.787 nan 8.310 nan 0.000 0.482 63 G N 1.248 110.023 108.800 -0.041 0.000 2.388 63 G HA2 0.672 4.604 3.960 -0.048 0.000 0.330 63 G HA3 0.672 4.604 3.960 -0.048 0.000 0.330 63 G C -0.464 174.475 174.900 0.066 0.000 1.142 63 G CA -0.652 44.438 45.100 -0.015 0.000 0.908 63 G HN 1.314 nan 8.290 nan 0.000 0.473 64 S N -0.239 115.532 115.700 0.118 0.000 2.685 64 S HA 0.976 5.417 4.470 -0.048 0.000 0.282 64 S C 0.046 174.744 174.600 0.164 0.000 1.159 64 S CA -0.207 58.055 58.200 0.103 0.000 0.833 64 S CB 1.794 65.006 63.200 0.021 0.000 1.151 64 S HN 2.469 nan 8.310 nan 0.000 0.485 65 G N -0.116 108.700 108.800 0.027 0.000 2.408 65 G HA2 0.455 4.386 3.960 -0.048 0.000 0.682 65 G HA3 0.455 4.386 3.960 -0.048 0.000 0.682 65 G C -0.590 174.139 174.900 -0.284 0.000 1.303 65 G CA 0.082 45.047 45.100 -0.225 0.000 0.966 65 G HN 2.365 nan 8.290 nan 0.000 0.560 66 S N -1.757 113.523 115.700 -0.700 0.000 2.627 66 S HA 0.898 5.339 4.470 -0.048 0.000 0.268 66 S C 1.219 175.586 174.600 -0.387 0.000 1.130 66 S CA 0.707 58.715 58.200 -0.320 0.000 0.819 66 S CB 1.122 64.267 63.200 -0.091 0.000 1.100 66 S HN 3.118 nan 8.310 nan 0.000 0.465 67 G N 1.553 110.355 108.800 0.005 0.000 2.846 67 G HA2 -0.353 3.579 3.960 -0.048 0.000 0.317 67 G HA3 -0.353 3.579 3.960 -0.048 0.000 0.317 67 G C 0.879 175.866 174.900 0.144 0.000 1.210 67 G CA 1.786 46.914 45.100 0.047 0.000 0.972 67 G HN 2.351 nan 8.290 nan 0.000 0.567 68 T N -2.048 112.513 114.554 0.012 0.000 3.043 68 T HA 0.514 4.835 4.350 -0.048 0.000 0.272 68 T C -0.042 174.687 174.700 0.048 0.000 0.990 68 T CA 1.007 63.182 62.100 0.126 0.000 0.897 68 T CB 0.664 69.576 68.868 0.073 0.000 1.111 68 T HN 0.483 nan 8.240 nan 0.000 0.529 69 D N 0.555 120.762 120.400 -0.320 0.000 2.593 69 D HA 0.632 5.243 4.640 -0.048 0.000 0.251 69 D C -1.369 174.519 176.300 -0.687 0.000 1.140 69 D CA -0.331 53.495 54.000 -0.290 0.000 0.855 69 D CB 1.296 41.989 40.800 -0.178 0.000 1.267 69 D HN 0.191 nan 8.370 nan 0.000 0.532 70 F N 0.486 120.512 119.950 0.128 0.000 2.599 70 F HA 0.695 5.218 4.527 -0.007 0.000 0.311 70 F C 0.126 176.110 175.800 0.307 0.000 1.076 70 F CA -0.749 57.378 58.000 0.212 0.000 0.937 70 F CB 2.246 41.391 39.000 0.242 0.000 1.282 70 F HN 0.103 nan 8.300 nan 0.000 0.460 71 S N 1.556 117.520 115.700 0.439 0.000 2.564 71 S HA 0.737 5.178 4.470 -0.048 0.000 0.274 71 S C -1.987 172.534 174.600 -0.132 0.000 1.124 71 S CA -0.556 57.754 58.200 0.183 0.000 0.869 71 S CB 2.304 65.526 63.200 0.037 0.000 1.105 71 S HN 0.523 nan 8.310 nan 0.000 0.472 72 L N 2.814 123.690 121.223 -0.578 0.000 2.356 72 L HA 0.690 5.001 4.340 -0.048 0.000 0.277 72 L C -1.288 175.308 176.870 -0.458 0.000 0.996 72 L CA -0.148 54.185 54.840 -0.845 0.000 0.822 72 L CB 1.323 42.425 42.059 -1.596 0.000 1.256 72 L HN 0.631 nan 8.230 nan 0.000 0.413 73 N N 4.689 123.207 118.700 -0.303 0.000 2.284 73 N HA 0.699 5.410 4.740 -0.048 0.000 0.300 73 N C -1.402 173.975 175.510 -0.221 0.000 1.047 73 N CA -0.338 52.580 53.050 -0.220 0.000 0.821 73 N CB 2.087 40.484 38.487 -0.149 0.000 1.337 73 N HN 0.513 nan 8.380 nan 0.000 0.482 74 I N 1.601 122.025 120.570 -0.243 0.000 2.418 74 I HA 0.363 4.504 4.170 -0.048 0.000 0.287 74 I C -1.036 174.971 176.117 -0.183 0.000 1.008 74 I CA -0.602 60.489 61.300 -0.348 0.000 1.104 74 I CB 1.288 39.022 38.000 -0.443 0.000 1.264 74 I HN 0.584 nan 8.210 nan 0.000 0.438 75 H N 6.692 125.587 119.070 -0.293 0.000 3.163 75 H HA 0.399 4.930 4.556 -0.043 0.000 0.322 75 H C -2.957 172.263 175.328 -0.180 0.000 1.047 75 H CA -1.096 54.832 56.048 -0.199 0.000 1.418 75 H CB 2.134 31.807 29.762 -0.148 0.000 2.016 75 H HN 0.246 nan 8.280 nan 0.000 0.454 76 P HA 0.150 nan 4.420 nan 0.000 0.275 76 P C -0.447 176.644 177.300 -0.348 0.000 1.227 76 P CA -0.688 62.026 63.100 -0.643 0.000 0.781 76 P CB 0.565 31.985 31.700 -0.467 0.000 0.906 77 M N 2.654 122.104 119.600 -0.249 0.000 2.239 77 M HA 0.114 4.565 4.480 -0.048 0.000 0.348 77 M C -0.200 176.018 176.300 -0.138 0.000 1.239 77 M CA 1.118 56.314 55.300 -0.173 0.000 1.114 77 M CB -0.104 32.432 32.600 -0.106 0.000 1.641 77 M HN 0.286 nan 8.290 nan 0.000 0.453 78 E N 2.610 122.747 120.200 -0.105 0.000 2.263 78 E HA 0.146 4.467 4.350 -0.048 0.000 0.264 78 E C -0.136 176.450 176.600 -0.023 0.000 0.923 78 E CA -0.515 55.846 56.400 -0.064 0.000 0.802 78 E CB 1.521 31.190 29.700 -0.053 0.000 1.228 78 E HN 0.837 nan 8.360 nan 0.000 0.417 79 E N 1.231 121.417 120.200 -0.024 0.000 2.160 79 E HA -0.255 4.066 4.350 -0.048 0.000 0.195 79 E C 0.950 177.557 176.600 0.013 0.000 0.991 79 E CA 1.414 57.804 56.400 -0.017 0.000 0.810 79 E CB 0.151 29.832 29.700 -0.032 0.000 0.742 79 E HN 0.443 nan 8.360 nan 0.000 0.466 80 D N -0.061 120.357 120.400 0.031 0.000 2.363 80 D HA -0.086 4.525 4.640 -0.048 0.000 0.226 80 D C 0.500 176.870 176.300 0.117 0.000 1.020 80 D CA 0.528 54.564 54.000 0.060 0.000 0.892 80 D CB 0.045 40.882 40.800 0.061 0.000 0.900 80 D HN 0.140 nan 8.370 nan 0.000 0.531 81 D N -0.547 119.937 120.400 0.139 0.000 2.339 81 D HA -0.003 4.608 4.640 -0.048 0.000 0.217 81 D C 0.044 176.506 176.300 0.271 0.000 1.050 81 D CA 0.272 54.430 54.000 0.262 0.000 0.856 81 D CB 0.042 40.975 40.800 0.221 0.000 0.922 81 D HN 0.086 nan 8.370 nan 0.000 0.518 82 T N 1.492 116.140 114.554 0.157 0.000 2.829 82 T HA 0.439 4.760 4.350 -0.048 0.000 0.293 82 T C 0.317 175.089 174.700 0.120 0.000 0.970 82 T CA 0.092 62.277 62.100 0.141 0.000 1.168 82 T CB 0.863 69.774 68.868 0.071 0.000 0.911 82 T HN 0.190 nan 8.240 nan 0.000 0.535 83 A N 3.761 126.660 122.820 0.133 0.000 2.410 83 A HA 0.674 4.965 4.320 -0.048 0.000 0.300 83 A C -1.473 176.086 177.584 -0.043 0.000 1.077 83 A CA -0.905 51.115 52.037 -0.029 0.000 0.610 83 A CB 0.949 19.801 19.000 -0.247 0.000 1.371 83 A HN 0.702 nan 8.150 nan 0.000 0.510 84 M N 0.772 120.277 119.600 -0.158 0.000 2.205 84 M HA 0.681 5.132 4.480 -0.048 0.000 0.344 84 M C -1.958 174.156 176.300 -0.310 0.000 1.085 84 M CA -0.316 54.894 55.300 -0.149 0.000 1.001 84 M CB 1.035 33.591 32.600 -0.073 0.000 1.626 84 M HN 0.635 nan 8.290 nan 0.000 0.442 85 Y N 3.817 124.025 120.300 -0.154 0.000 2.409 85 Y HA 0.667 5.192 4.550 -0.043 0.000 0.339 85 Y C -1.123 174.718 175.900 -0.098 0.000 1.033 85 Y CA -0.457 57.680 58.100 0.060 0.000 1.094 85 Y CB 1.440 40.007 38.460 0.178 0.000 1.210 85 Y HN 0.505 nan 8.280 nan 0.000 0.456 86 F N 1.104 121.370 119.950 0.526 0.000 2.578 86 F HA 0.595 5.093 4.527 -0.048 0.000 0.311 86 F C -0.326 175.681 175.800 0.344 0.000 1.094 86 F CA -1.383 56.875 58.000 0.431 0.000 0.923 86 F CB 1.179 40.411 39.000 0.388 0.000 1.230 86 F HN 0.572 nan 8.300 nan 0.000 0.450 87 c N 1.226 119.904 118.600 0.129 0.000 2.358 87 c HA 0.897 5.438 4.570 -0.048 0.000 0.354 87 c C -0.668 173.349 174.090 -0.122 0.000 1.183 87 c CA -0.497 55.507 56.329 -0.541 0.000 2.150 87 c CB 1.580 43.410 42.510 -1.133 0.000 2.361 87 c HN 0.903 nan 8.230 nan 0.000 0.535 88 Q N 1.358 120.979 119.800 -0.298 0.000 2.352 88 Q HA 0.394 4.705 4.340 -0.048 0.000 0.270 88 Q C -1.814 173.987 176.000 -0.332 0.000 1.006 88 Q CA -0.005 55.603 55.803 -0.325 0.000 0.880 88 Q CB 2.320 30.808 28.738 -0.416 0.000 1.392 88 Q HN 1.008 nan 8.270 nan 0.000 0.401 89 Q N 0.673 120.292 119.800 -0.302 0.000 2.274 89 Q HA 0.601 4.912 4.340 -0.048 0.000 0.260 89 Q C -0.554 175.352 176.000 -0.156 0.000 0.974 89 Q CA -0.351 55.326 55.803 -0.209 0.000 0.876 89 Q CB 1.840 30.481 28.738 -0.161 0.000 1.297 89 Q HN 0.515 nan 8.270 nan 0.000 0.446 90 S N 1.008 116.670 115.700 -0.063 0.000 2.754 90 S HA 0.192 4.633 4.470 -0.048 0.000 0.247 90 S C 0.794 175.325 174.600 -0.114 0.000 1.031 90 S CA -0.489 57.676 58.200 -0.059 0.000 1.014 90 S CB 0.117 63.320 63.200 0.004 0.000 0.918 90 S HN 0.720 nan 8.310 nan 0.000 0.519 91 K N 1.663 122.004 120.400 -0.098 0.000 2.155 91 K HA 0.055 4.346 4.320 -0.048 0.000 0.203 91 K C -0.011 176.464 176.600 -0.209 0.000 1.052 91 K CA 1.063 57.216 56.287 -0.223 0.000 0.948 91 K CB 0.199 32.667 32.500 -0.054 0.000 0.728 91 K HN 0.636 nan 8.250 nan 0.000 0.448 92 E N -0.086 120.036 120.200 -0.130 0.000 2.412 92 E HA 0.185 4.506 4.350 -0.048 0.000 0.279 92 E C -1.331 175.219 176.600 -0.083 0.000 0.984 92 E CA -0.994 55.344 56.400 -0.104 0.000 0.788 92 E CB 2.020 31.676 29.700 -0.074 0.000 1.277 92 E HN -0.017 nan 8.360 nan 0.000 0.455 93 V N -1.220 118.653 119.914 -0.069 0.000 2.617 93 V HA 0.560 4.651 4.120 -0.048 0.000 0.298 93 V C -2.022 174.049 176.094 -0.039 0.000 1.048 93 V CA -1.732 60.536 62.300 -0.053 0.000 0.964 93 V CB 0.360 32.156 31.823 -0.046 0.000 1.004 93 V HN 0.613 nan 8.190 nan 0.000 0.466 94 P HA 0.301 nan 4.420 nan 0.000 0.271 94 P C -0.451 176.823 177.300 -0.044 0.000 1.216 94 P CA -0.342 62.741 63.100 -0.027 0.000 0.771 94 P CB 0.838 32.532 31.700 -0.010 0.000 0.864 95 L N 2.745 123.935 121.223 -0.056 0.000 2.416 95 L HA 0.263 4.574 4.340 -0.048 0.000 0.272 95 L C 1.185 177.991 176.870 -0.105 0.000 1.161 95 L CA 0.143 54.915 54.840 -0.113 0.000 0.845 95 L CB 0.259 42.237 42.059 -0.135 0.000 1.119 95 L HN 0.557 nan 8.230 nan 0.000 0.464 96 T N -0.807 113.644 114.554 -0.172 0.000 2.900 96 T HA 0.683 5.004 4.350 -0.048 0.000 0.295 96 T C -0.695 173.883 174.700 -0.203 0.000 1.044 96 T CA -0.697 61.353 62.100 -0.085 0.000 0.995 96 T CB 1.595 70.450 68.868 -0.021 0.000 1.072 96 T HN 0.163 nan 8.240 nan 0.000 0.473 97 F N 0.215 120.167 119.950 0.003 0.000 2.538 97 F HA 0.704 5.202 4.527 -0.048 0.000 0.325 97 F C 1.195 177.042 175.800 0.078 0.000 1.066 97 F CA -0.712 57.310 58.000 0.037 0.000 0.946 97 F CB 1.849 40.859 39.000 0.016 0.000 1.199 97 F HN 1.001 nan 8.300 nan 0.000 0.473 98 G N 0.054 109.048 108.800 0.323 0.000 2.572 98 G HA2 0.406 4.337 3.960 -0.048 0.000 0.261 98 G HA3 0.406 4.337 3.960 -0.048 0.000 0.261 98 G C 0.603 175.699 174.900 0.327 0.000 1.197 98 G CA -0.126 45.118 45.100 0.239 0.000 0.870 98 G HN 0.904 nan 8.290 nan 0.000 0.548 99 A N -0.427 122.526 122.820 0.222 0.000 2.172 99 A HA 0.498 4.789 4.320 -0.048 0.000 0.216 99 A C 1.515 179.206 177.584 0.179 0.000 1.154 99 A CA 1.565 53.726 52.037 0.207 0.000 0.701 99 A CB -0.852 18.222 19.000 0.124 0.000 0.789 99 A HN 2.562 nan 8.150 nan 0.000 0.465 100 G N -2.938 105.904 108.800 0.069 0.000 2.587 100 G HA2 0.211 4.142 3.960 -0.048 0.000 0.686 100 G HA3 0.211 4.142 3.960 -0.048 0.000 0.686 100 G C -0.586 174.221 174.900 -0.155 0.000 1.236 100 G CA -0.391 44.509 45.100 -0.333 0.000 0.820 100 G HN 0.666 nan 8.290 nan 0.000 0.645 101 T N 0.900 115.352 114.554 -0.171 0.000 2.879 101 T HA 0.566 4.887 4.350 -0.048 0.000 0.290 101 T C -0.135 174.577 174.700 0.019 0.000 0.993 101 T CA -0.582 61.516 62.100 -0.004 0.000 0.975 101 T CB 1.765 70.690 68.868 0.094 0.000 0.981 101 T HN 0.693 nan 8.240 nan 0.000 0.439 102 K N 3.147 123.564 120.400 0.029 0.000 2.264 102 K HA 0.545 4.836 4.320 -0.048 0.000 0.277 102 K C -1.061 175.604 176.600 0.108 0.000 1.067 102 K CA -0.746 55.577 56.287 0.060 0.000 0.900 102 K CB 0.272 32.791 32.500 0.031 0.000 1.124 102 K HN 0.338 nan 8.250 nan 0.000 0.469 103 L N 5.194 126.525 121.223 0.180 0.000 2.280 103 L HA 0.403 4.714 4.340 -0.048 0.000 0.287 103 L C -0.764 176.203 176.870 0.163 0.000 1.023 103 L CA 0.091 55.036 54.840 0.175 0.000 0.819 103 L CB 0.792 42.996 42.059 0.243 0.000 1.212 103 L HN 0.801 nan 8.230 nan 0.000 0.420 104 E N 3.949 124.231 120.200 0.137 0.000 2.281 104 E HA 0.487 4.808 4.350 -0.048 0.000 0.262 104 E C -1.335 175.329 176.600 0.106 0.000 0.933 104 E CA -1.140 55.345 56.400 0.141 0.000 0.809 104 E CB 2.043 31.874 29.700 0.218 0.000 1.242 104 E HN 0.484 nan 8.360 nan 0.000 0.418 105 L N 1.777 123.038 121.223 0.064 0.000 2.290 105 L HA 0.299 4.610 4.340 -0.048 0.000 0.284 105 L C -0.086 176.779 176.870 -0.008 0.000 1.078 105 L CA -0.057 54.788 54.840 0.008 0.000 0.815 105 L CB 0.838 42.869 42.059 -0.046 0.000 1.162 105 L HN 0.604 nan 8.230 nan 0.000 0.435 106 K N 4.558 124.948 120.400 -0.017 0.000 2.270 106 K HA 0.523 4.814 4.320 -0.048 0.000 0.276 106 K C -0.544 175.882 176.600 -0.291 0.000 1.023 106 K CA -0.457 55.797 56.287 -0.055 0.000 0.955 106 K CB 0.609 33.129 32.500 0.033 0.000 0.975 106 K HN 0.815 nan 8.250 nan 0.000 0.471 107 R N 1.571 121.683 120.500 -0.647 0.000 2.795 107 R HA 0.572 4.883 4.340 -0.048 0.000 0.268 107 R C -1.456 174.587 176.300 -0.429 0.000 1.041 107 R CA -0.868 54.911 56.100 -0.536 0.000 0.927 107 R CB 0.474 30.417 30.300 -0.596 0.000 1.235 107 R HN 0.491 nan 8.270 nan 0.000 0.463 108 A N 0.913 123.605 122.820 -0.213 0.000 2.483 108 A HA 0.212 4.503 4.320 -0.048 0.000 0.238 108 A C -0.533 177.057 177.584 0.010 0.000 1.070 108 A CA -0.052 51.946 52.037 -0.065 0.000 0.770 108 A CB -0.232 18.745 19.000 -0.037 0.000 1.008 108 A HN 0.674 nan 8.150 nan 0.000 0.497 109 D N 0.208 120.681 120.400 0.122 0.000 2.400 109 D HA 0.442 5.053 4.640 -0.048 0.000 0.238 109 D C 0.105 176.472 176.300 0.111 0.000 1.157 109 D CA 1.450 55.563 54.000 0.188 0.000 0.889 109 D CB 0.915 41.787 40.800 0.120 0.000 1.199 109 D HN 0.781 nan 8.370 nan 0.000 0.436 110 A N 0.574 123.472 122.820 0.131 0.000 2.459 110 A HA 0.638 4.929 4.320 -0.048 0.000 0.296 110 A C -0.541 177.096 177.584 0.089 0.000 1.039 110 A CA -0.680 51.417 52.037 0.099 0.000 0.698 110 A CB 1.413 20.489 19.000 0.127 0.000 1.261 110 A HN 0.545 nan 8.150 nan 0.000 0.405 111 A N 3.826 126.666 122.820 0.033 0.000 2.371 111 A HA 0.722 5.013 4.320 -0.048 0.000 0.257 111 A C -2.015 175.622 177.584 0.088 0.000 1.089 111 A CA -1.170 50.874 52.037 0.012 0.000 0.794 111 A CB -0.303 18.707 19.000 0.017 0.000 1.029 111 A HN 0.639 nan 8.150 nan 0.000 0.488 112 P HA 0.193 nan 4.420 nan 0.000 0.274 112 P C -0.559 176.776 177.300 0.059 0.000 1.231 112 P CA 0.021 63.169 63.100 0.081 0.000 0.790 112 P CB 0.729 32.331 31.700 -0.164 0.000 0.951 113 T N 1.897 116.509 114.554 0.097 0.000 2.738 113 T HA 0.282 4.603 4.350 -0.048 0.000 0.298 113 T C 0.156 174.902 174.700 0.076 0.000 0.962 113 T CA -0.323 61.821 62.100 0.074 0.000 0.972 113 T CB 0.197 69.115 68.868 0.083 0.000 0.928 113 T HN 0.099 nan 8.240 nan 0.000 0.474 114 V N 3.730 123.666 119.914 0.037 0.000 2.439 114 V HA 0.549 4.640 4.120 -0.048 0.000 0.282 114 V C 0.203 176.316 176.094 0.032 0.000 1.039 114 V CA -0.568 61.747 62.300 0.025 0.000 0.913 114 V CB 1.520 33.317 31.823 -0.043 0.000 0.983 114 V HN 0.906 nan 8.190 nan 0.000 0.460 115 S N 5.081 120.827 115.700 0.077 0.000 2.614 115 S HA 0.637 5.078 4.470 -0.048 0.000 0.288 115 S C -0.663 173.847 174.600 -0.150 0.000 1.137 115 S CA -0.377 57.813 58.200 -0.016 0.000 0.992 115 S CB 1.741 65.069 63.200 0.213 0.000 1.026 115 S HN 0.681 nan 8.310 nan 0.000 0.486 116 I N 3.280 123.617 120.570 -0.389 0.000 2.441 116 I HA 0.649 4.791 4.170 -0.048 0.000 0.295 116 I C -1.827 173.909 176.117 -0.635 0.000 0.994 116 I CA -1.020 60.118 61.300 -0.269 0.000 1.144 116 I CB 0.780 38.785 38.000 0.008 0.000 1.314 116 I HN 0.531 nan 8.210 nan 0.000 0.445 117 F N 7.104 127.033 119.950 -0.034 0.000 2.529 117 F HA 0.590 5.088 4.527 -0.048 0.000 0.320 117 F C -2.330 173.312 175.800 -0.264 0.000 1.118 117 F CA -2.312 55.587 58.000 -0.167 0.000 0.915 117 F CB 1.277 40.186 39.000 -0.152 0.000 1.161 117 F HN 0.265 nan 8.300 nan 0.000 0.445 118 P HA 0.298 nan 4.420 nan 0.000 0.276 118 P C -2.631 174.507 177.300 -0.269 0.000 1.261 118 P CA -1.426 61.342 63.100 -0.555 0.000 0.800 118 P CB 0.166 31.319 31.700 -0.912 0.000 1.066 119 P HA 0.052 nan 4.420 nan 0.000 0.268 119 P C -0.149 177.029 177.300 -0.203 0.000 1.205 119 P CA 0.135 63.038 63.100 -0.327 0.000 0.771 119 P CB 0.137 31.488 31.700 -0.581 0.000 0.858 120 S N 0.766 116.380 115.700 -0.143 0.000 2.593 120 S HA 0.093 4.535 4.470 -0.048 0.000 0.269 120 S C 1.426 175.982 174.600 -0.073 0.000 1.334 120 S CA 0.155 58.301 58.200 -0.091 0.000 1.015 120 S CB 0.470 63.627 63.200 -0.073 0.000 0.912 120 S HN 0.477 nan 8.310 nan 0.000 0.541 121 S N 1.135 116.809 115.700 -0.043 0.000 2.402 121 S HA -0.152 4.289 4.470 -0.048 0.000 0.229 121 S C 1.322 175.907 174.600 -0.025 0.000 1.021 121 S CA 1.075 59.261 58.200 -0.023 0.000 0.974 121 S CB -0.760 62.435 63.200 -0.008 0.000 0.800 121 S HN 0.813 nan 8.310 nan 0.000 0.484 122 E N 1.525 121.707 120.200 -0.031 0.000 2.077 122 E HA -0.144 4.177 4.350 -0.048 0.000 0.193 122 E C 2.253 178.832 176.600 -0.035 0.000 0.989 122 E CA 1.323 57.706 56.400 -0.028 0.000 0.800 122 E CB -0.310 29.372 29.700 -0.029 0.000 0.746 122 E HN 0.751 nan 8.360 nan 0.000 0.452 123 Q N 0.394 120.163 119.800 -0.052 0.000 2.079 123 Q HA -0.139 4.172 4.340 -0.048 0.000 0.200 123 Q C 2.115 178.081 176.000 -0.055 0.000 0.974 123 Q CA 0.975 56.741 55.803 -0.061 0.000 0.840 123 Q CB -0.029 28.655 28.738 -0.091 0.000 0.898 123 Q HN 0.298 nan 8.270 nan 0.000 0.430 124 L N 0.038 121.228 121.223 -0.055 0.000 2.012 124 L HA -0.216 4.096 4.340 -0.048 0.000 0.210 124 L C 2.485 179.350 176.870 -0.008 0.000 1.073 124 L CA 1.686 56.509 54.840 -0.028 0.000 0.748 124 L CB -0.763 41.294 42.059 -0.003 0.000 0.891 124 L HN 0.290 nan 8.230 nan 0.000 0.431 125 T N -0.692 113.856 114.554 -0.009 0.000 2.759 125 T HA -0.176 4.145 4.350 -0.048 0.000 0.269 125 T C 1.963 176.660 174.700 -0.006 0.000 1.042 125 T CA 1.688 63.786 62.100 -0.004 0.000 1.140 125 T CB -0.259 68.606 68.868 -0.005 0.000 0.864 125 T HN 0.553 nan 8.240 nan 0.000 0.455 126 S N 0.102 115.794 115.700 -0.014 0.000 2.561 126 S HA 0.323 4.764 4.470 -0.048 0.000 0.225 126 S C 1.790 176.383 174.600 -0.011 0.000 0.977 126 S CA 0.699 58.891 58.200 -0.013 0.000 0.926 126 S CB -0.090 63.098 63.200 -0.019 0.000 0.769 126 S HN 0.735 nan 8.310 nan 0.000 0.533 127 G N -0.516 108.278 108.800 -0.009 0.000 2.184 127 G HA2 0.036 3.967 3.960 -0.048 0.000 0.206 127 G HA3 0.036 3.967 3.960 -0.048 0.000 0.206 127 G C 0.269 175.164 174.900 -0.008 0.000 0.995 127 G CA -0.280 44.818 45.100 -0.003 0.000 0.651 127 G HN 1.099 nan 8.290 nan 0.000 0.511 128 G N -0.929 107.855 108.800 -0.027 0.000 2.788 128 G HA2 0.951 4.882 3.960 -0.048 0.000 0.293 128 G HA3 0.951 4.882 3.960 -0.048 0.000 0.293 128 G C -0.594 174.252 174.900 -0.089 0.000 1.305 128 G CA -0.086 44.988 45.100 -0.045 0.000 1.005 128 G HN 1.709 nan 8.290 nan 0.000 0.496 129 A N -0.091 122.653 122.820 -0.127 0.000 2.509 129 A HA 0.693 4.984 4.320 -0.048 0.000 0.282 129 A C -0.556 176.876 177.584 -0.253 0.000 1.054 129 A CA -0.405 51.476 52.037 -0.260 0.000 0.820 129 A CB 1.144 19.906 19.000 -0.397 0.000 1.333 129 A HN 0.862 nan 8.150 nan 0.000 0.409 130 S N 0.819 116.370 115.700 -0.250 0.000 2.472 130 S HA 0.672 5.114 4.470 -0.048 0.000 0.303 130 S C -0.264 174.201 174.600 -0.225 0.000 1.099 130 S CA -0.569 57.502 58.200 -0.214 0.000 1.077 130 S CB 1.646 64.754 63.200 -0.154 0.000 1.031 130 S HN 0.749 nan 8.310 nan 0.000 0.487 131 V N 3.375 123.159 119.914 -0.217 0.000 2.417 131 V HA 0.523 4.615 4.120 -0.048 0.000 0.291 131 V C -0.318 175.783 176.094 0.012 0.000 1.024 131 V CA -0.665 61.591 62.300 -0.074 0.000 0.861 131 V CB 1.499 33.303 31.823 -0.032 0.000 0.985 131 V HN 0.668 nan 8.190 nan 0.000 0.436 132 V N 3.605 123.599 119.914 0.134 0.000 2.513 132 V HA 0.499 4.590 4.120 -0.048 0.000 0.299 132 V C -0.316 175.889 176.094 0.186 0.000 1.035 132 V CA -0.461 61.889 62.300 0.084 0.000 0.889 132 V CB 1.890 33.585 31.823 -0.215 0.000 0.988 132 V HN 1.016 nan 8.190 nan 0.000 0.440 133 c N 5.685 124.359 118.600 0.122 0.000 2.396 133 c HA 0.694 5.235 4.570 -0.048 0.000 0.321 133 c C -0.697 173.378 174.090 -0.025 0.000 1.233 133 c CA -0.740 55.599 56.329 0.016 0.000 1.440 133 c CB -0.066 42.352 42.510 -0.153 0.000 2.110 133 c HN 0.788 nan 8.230 nan 0.000 0.473 134 F N 5.812 125.862 119.950 0.166 0.000 2.427 134 F HA 0.588 5.086 4.527 -0.048 0.000 0.346 134 F C -0.162 175.672 175.800 0.056 0.000 1.120 134 F CA -0.870 57.204 58.000 0.122 0.000 1.033 134 F CB 1.371 40.487 39.000 0.193 0.000 1.126 134 F HN 0.215 nan 8.300 nan 0.000 0.462 135 L N 4.991 126.349 121.223 0.224 0.000 2.313 135 L HA 0.341 4.652 4.340 -0.048 0.000 0.273 135 L C -0.458 176.580 176.870 0.279 0.000 1.028 135 L CA -0.614 54.291 54.840 0.109 0.000 0.871 135 L CB 0.309 42.299 42.059 -0.115 0.000 1.242 135 L HN 0.475 nan 8.230 nan 0.000 0.434 136 N N 2.159 121.007 118.700 0.247 0.000 2.456 136 N HA 0.280 4.991 4.740 -0.048 0.000 0.296 136 N C -0.189 175.482 175.510 0.269 0.000 1.102 136 N CA -0.673 52.518 53.050 0.235 0.000 0.924 136 N CB 1.036 39.586 38.487 0.106 0.000 1.186 136 N HN 0.365 nan 8.380 nan 0.000 0.492 137 N N 0.056 118.869 118.700 0.189 0.000 2.650 137 N HA -0.224 4.487 4.740 -0.048 0.000 0.272 137 N C -1.243 174.400 175.510 0.221 0.000 1.058 137 N CA 0.724 53.848 53.050 0.123 0.000 0.765 137 N CB -1.389 37.143 38.487 0.074 0.000 0.902 137 N HN 0.459 nan 8.380 nan 0.000 0.551 138 F N -1.585 118.444 119.950 0.132 0.000 2.631 138 F HA 0.866 5.364 4.527 -0.048 0.000 0.328 138 F C -0.539 175.408 175.800 0.245 0.000 1.067 138 F CA -1.498 56.584 58.000 0.136 0.000 0.969 138 F CB 1.400 40.454 39.000 0.090 0.000 1.332 138 F HN 0.032 nan 8.300 nan 0.000 0.490 139 Y N 1.570 122.024 120.300 0.257 0.000 2.480 139 Y HA 0.504 5.024 4.550 -0.049 0.000 0.329 139 Y C -2.926 173.089 175.900 0.192 0.000 1.127 139 Y CA -2.004 56.204 58.100 0.179 0.000 1.037 139 Y CB 2.377 40.881 38.460 0.073 0.000 1.320 139 Y HN 0.563 nan 8.280 nan 0.000 0.446 140 P HA 0.161 nan 4.420 nan 0.000 0.289 140 P C -0.077 177.100 177.300 -0.204 0.000 1.299 140 P CA -0.173 62.418 63.100 -0.849 0.000 0.766 140 P CB 1.443 32.834 31.700 -0.515 0.000 1.226 141 K N -0.485 119.738 120.400 -0.295 0.000 2.057 141 K HA -0.121 4.170 4.320 -0.048 0.000 0.207 141 K C -0.181 176.505 176.600 0.144 0.000 1.049 141 K CA 1.299 57.439 56.287 -0.244 0.000 0.931 141 K CB -0.729 31.332 32.500 -0.731 0.000 0.714 141 K HN 0.498 nan 8.250 nan 0.000 0.440 142 D N 0.843 121.263 120.400 0.033 0.000 2.451 142 D HA 0.087 4.698 4.640 -0.048 0.000 0.254 142 D C -0.310 176.123 176.300 0.221 0.000 1.204 142 D CA 0.722 54.781 54.000 0.098 0.000 0.896 142 D CB 0.508 41.329 40.800 0.035 0.000 1.136 142 D HN 0.167 nan 8.370 nan 0.000 0.499 143 I N 1.628 122.360 120.570 0.271 0.000 2.908 143 I HA 0.290 4.431 4.170 -0.048 0.000 0.300 143 I C -1.714 174.485 176.117 0.136 0.000 1.385 143 I CA -0.848 60.542 61.300 0.150 0.000 1.004 143 I CB 1.825 39.800 38.000 -0.043 0.000 1.309 143 I HN 0.168 nan 8.210 nan 0.000 0.449 144 N N 4.683 123.404 118.700 0.036 0.000 2.284 144 N HA 0.511 5.222 4.740 -0.048 0.000 0.300 144 N C -1.515 173.966 175.510 -0.049 0.000 1.047 144 N CA -0.313 52.754 53.050 0.029 0.000 0.821 144 N CB 2.905 41.407 38.487 0.026 0.000 1.337 144 N HN 0.329 nan 8.380 nan 0.000 0.482 145 V N 2.109 121.994 119.914 -0.048 0.000 2.555 145 V HA 0.584 4.675 4.120 -0.048 0.000 0.302 145 V C -0.531 175.501 176.094 -0.104 0.000 1.038 145 V CA -0.736 61.479 62.300 -0.142 0.000 0.887 145 V CB 1.627 33.341 31.823 -0.182 0.000 0.991 145 V HN 0.679 nan 8.190 nan 0.000 0.434 146 R N 5.299 125.689 120.500 -0.183 0.000 2.561 146 R HA 0.486 4.797 4.340 -0.048 0.000 0.297 146 R C -2.105 174.101 176.300 -0.156 0.000 0.969 146 R CA -0.597 55.453 56.100 -0.084 0.000 0.879 146 R CB 1.585 31.853 30.300 -0.054 0.000 1.178 146 R HN 0.728 nan 8.270 nan 0.000 0.445 147 W N 3.650 124.939 121.300 -0.019 0.000 2.573 147 W HA 0.470 5.101 4.660 -0.048 0.000 0.326 147 W C -0.289 176.203 176.519 -0.046 0.000 1.049 147 W CA -0.602 56.732 57.345 -0.018 0.000 1.220 147 W CB 1.859 31.321 29.460 0.004 0.000 1.373 147 W HN 0.255 nan 8.180 nan 0.000 0.507 148 K N 3.800 124.309 120.400 0.183 0.000 2.378 148 K HA 0.616 4.907 4.320 -0.048 0.000 0.252 148 K C -1.010 175.548 176.600 -0.070 0.000 0.931 148 K CA -0.850 55.453 56.287 0.027 0.000 0.794 148 K CB 2.239 34.720 32.500 -0.033 0.000 1.181 148 K HN 0.365 nan 8.250 nan 0.000 0.425 149 I N 2.823 123.276 120.570 -0.194 0.000 2.382 149 I HA 0.101 4.242 4.170 -0.048 0.000 0.286 149 I C -0.581 175.303 176.117 -0.389 0.000 1.002 149 I CA -0.487 60.547 61.300 -0.442 0.000 1.135 149 I CB 1.609 39.310 38.000 -0.498 0.000 1.288 149 I HN 0.680 nan 8.210 nan 0.000 0.448 150 D N 5.668 125.847 120.400 -0.369 0.000 2.686 150 D HA -0.207 4.405 4.640 -0.048 0.000 0.235 150 D C 1.165 177.376 176.300 -0.148 0.000 1.160 150 D CA 1.608 55.481 54.000 -0.211 0.000 0.645 150 D CB -0.820 39.903 40.800 -0.127 0.000 1.039 150 D HN 1.146 nan 8.370 nan 0.000 0.423 151 G N -1.506 107.212 108.800 -0.137 0.000 2.234 151 G HA2 -0.319 3.612 3.960 -0.048 0.000 0.260 151 G HA3 -0.319 3.612 3.960 -0.048 0.000 0.260 151 G C 0.429 175.280 174.900 -0.082 0.000 0.987 151 G CA 0.550 45.594 45.100 -0.093 0.000 0.625 151 G HN 0.595 nan 8.290 nan 0.000 0.532 152 S N 0.404 116.041 115.700 -0.104 0.000 2.489 152 S HA 0.535 4.976 4.470 -0.048 0.000 0.291 152 S C -0.012 174.548 174.600 -0.067 0.000 1.151 152 S CA -0.497 57.654 58.200 -0.082 0.000 1.082 152 S CB 2.176 65.319 63.200 -0.094 0.000 1.019 152 S HN 0.506 nan 8.310 nan 0.000 0.492 153 E N 1.403 121.584 120.200 -0.032 0.000 2.384 153 E HA 0.189 4.510 4.350 -0.048 0.000 0.266 153 E C -0.122 176.479 176.600 0.002 0.000 1.012 153 E CA -0.326 56.076 56.400 0.004 0.000 0.901 153 E CB 0.532 30.241 29.700 0.016 0.000 0.967 153 E HN 0.404 nan 8.360 nan 0.000 0.435 154 R N 2.891 123.414 120.500 0.038 0.000 2.562 154 R HA 0.173 4.484 4.340 -0.048 0.000 0.298 154 R C 0.001 176.330 176.300 0.048 0.000 0.961 154 R CA -0.059 56.050 56.100 0.015 0.000 0.881 154 R CB 1.186 31.481 30.300 -0.010 0.000 1.159 154 R HN 0.639 nan 8.270 nan 0.000 0.450 155 Q N 1.641 121.454 119.800 0.023 0.000 2.422 155 Q HA 0.222 4.533 4.340 -0.048 0.000 0.255 155 Q C -0.311 175.694 176.000 0.008 0.000 0.864 155 Q CA -0.053 55.771 55.803 0.036 0.000 0.968 155 Q CB 0.565 29.324 28.738 0.036 0.000 1.130 155 Q HN 0.658 nan 8.270 nan 0.000 0.556 156 N N 0.454 119.148 118.700 -0.010 0.000 2.458 156 N HA 0.092 4.803 4.740 -0.048 0.000 0.258 156 N C 0.461 175.940 175.510 -0.052 0.000 1.219 156 N CA 0.683 53.721 53.050 -0.020 0.000 0.902 156 N CB 0.561 39.039 38.487 -0.015 0.000 1.076 156 N HN 0.399 nan 8.380 nan 0.000 0.455 157 G N 0.697 109.468 108.800 -0.048 0.000 2.159 157 G HA2 -0.256 3.675 3.960 -0.048 0.000 0.256 157 G HA3 -0.256 3.675 3.960 -0.048 0.000 0.256 157 G C -0.012 174.819 174.900 -0.116 0.000 0.977 157 G CA -0.265 44.788 45.100 -0.080 0.000 0.652 157 G HN 0.456 nan 8.290 nan 0.000 0.531 158 V N 1.530 121.395 119.914 -0.082 0.000 2.432 158 V HA 0.654 4.745 4.120 -0.048 0.000 0.275 158 V C 0.615 176.720 176.094 0.018 0.000 1.043 158 V CA -0.220 62.045 62.300 -0.060 0.000 0.925 158 V CB 1.572 33.417 31.823 0.036 0.000 0.985 158 V HN 0.304 nan 8.190 nan 0.000 0.466 159 L N 5.446 126.686 121.223 0.027 0.000 2.409 159 L HA 0.550 4.861 4.340 -0.048 0.000 0.272 159 L C -0.470 176.449 176.870 0.081 0.000 0.980 159 L CA -0.379 54.496 54.840 0.059 0.000 0.826 159 L CB 2.142 44.222 42.059 0.035 0.000 1.268 159 L HN 0.665 nan 8.230 nan 0.000 0.407 160 N N 1.130 119.895 118.700 0.108 0.000 2.335 160 N HA 0.647 5.358 4.740 -0.048 0.000 0.304 160 N C -1.214 174.367 175.510 0.118 0.000 1.135 160 N CA -0.541 52.539 53.050 0.050 0.000 0.817 160 N CB 2.283 40.767 38.487 -0.005 0.000 1.294 160 N HN 0.348 nan 8.380 nan 0.000 0.497 161 S N 0.604 116.313 115.700 0.015 0.000 2.566 161 S HA 0.407 4.848 4.470 -0.048 0.000 0.273 161 S C -1.903 172.780 174.600 0.137 0.000 1.157 161 S CA -0.671 57.644 58.200 0.191 0.000 0.938 161 S CB 0.706 63.996 63.200 0.150 0.000 1.087 161 S HN 0.485 nan 8.310 nan 0.000 0.474 162 W N 3.385 124.742 121.300 0.095 0.000 2.551 162 W HA 0.372 5.004 4.660 -0.046 0.000 0.330 162 W C 0.653 177.227 176.519 0.092 0.000 1.063 162 W CA -0.742 56.659 57.345 0.093 0.000 1.222 162 W CB 1.964 31.435 29.460 0.020 0.000 1.349 162 W HN 0.789 nan 8.180 nan 0.000 0.536 163 T N -1.084 113.665 114.554 0.325 0.000 2.788 163 T HA 0.195 4.516 4.350 -0.048 0.000 0.280 163 T C -0.013 174.869 174.700 0.304 0.000 0.984 163 T CA -0.663 61.577 62.100 0.233 0.000 0.972 163 T CB 1.438 70.398 68.868 0.154 0.000 1.039 163 T HN 0.177 nan 8.240 nan 0.000 0.530 164 D N 0.368 120.896 120.400 0.214 0.000 2.354 164 D HA 0.136 4.747 4.640 -0.048 0.000 0.247 164 D C 0.261 176.644 176.300 0.138 0.000 1.138 164 D CA -0.325 53.813 54.000 0.229 0.000 0.958 164 D CB 0.754 41.631 40.800 0.128 0.000 1.144 164 D HN 0.650 nan 8.370 nan 0.000 0.458 165 Q N 1.022 120.828 119.800 0.010 0.000 2.263 165 Q HA -0.066 4.245 4.340 -0.048 0.000 0.289 165 Q C -0.658 175.225 176.000 -0.195 0.000 1.061 165 Q CA 0.060 55.619 55.803 -0.407 0.000 0.927 165 Q CB 0.425 28.902 28.738 -0.436 0.000 1.154 165 Q HN 0.270 nan 8.270 nan 0.000 0.378 166 D N 1.474 121.750 120.400 -0.207 0.000 2.417 166 D HA -0.051 4.560 4.640 -0.048 0.000 0.250 166 D C 0.873 177.115 176.300 -0.096 0.000 1.166 166 D CA 0.523 54.457 54.000 -0.110 0.000 0.881 166 D CB 0.858 41.600 40.800 -0.098 0.000 1.164 166 D HN 0.573 nan 8.370 nan 0.000 0.467 167 S N 2.762 118.428 115.700 -0.058 0.000 2.555 167 S HA -0.085 4.356 4.470 -0.048 0.000 0.230 167 S C 1.401 175.975 174.600 -0.043 0.000 0.978 167 S CA 0.541 58.715 58.200 -0.043 0.000 0.934 167 S CB 0.072 63.259 63.200 -0.022 0.000 0.766 167 S HN 0.338 nan 8.310 nan 0.000 0.533 168 K N 1.414 121.785 120.400 -0.048 0.000 2.329 168 K HA 0.168 4.459 4.320 -0.048 0.000 0.198 168 K C 1.024 177.593 176.600 -0.053 0.000 1.085 168 K CA 1.132 57.393 56.287 -0.043 0.000 0.961 168 K CB 0.144 32.624 32.500 -0.033 0.000 0.971 168 K HN 0.597 nan 8.250 nan 0.000 0.502 169 D N -1.876 118.485 120.400 -0.065 0.000 2.500 169 D HA 0.143 4.754 4.640 -0.048 0.000 0.217 169 D C -0.401 175.836 176.300 -0.106 0.000 1.159 169 D CA -0.038 53.919 54.000 -0.071 0.000 0.828 169 D CB 0.323 41.093 40.800 -0.051 0.000 1.039 169 D HN -0.134 nan 8.370 nan 0.000 0.512 170 S N -0.332 115.293 115.700 -0.126 0.000 3.473 170 S HA -0.189 4.252 4.470 -0.048 0.000 0.339 170 S C 0.636 175.112 174.600 -0.208 0.000 1.148 170 S CA 1.163 59.256 58.200 -0.179 0.000 0.969 170 S CB -2.319 60.771 63.200 -0.183 0.000 0.936 170 S HN 0.847 nan 8.310 nan 0.000 0.530 171 T N -1.637 112.815 114.554 -0.170 0.000 2.849 171 T HA 0.728 5.050 4.350 -0.048 0.000 0.276 171 T C -0.179 174.329 174.700 -0.321 0.000 0.971 171 T CA -0.570 61.452 62.100 -0.131 0.000 0.949 171 T CB 0.943 69.786 68.868 -0.041 0.000 1.093 171 T HN 0.209 nan 8.240 nan 0.000 0.545 172 Y N -1.049 119.101 120.300 -0.250 0.000 2.562 172 Y HA 0.621 5.142 4.550 -0.049 0.000 0.343 172 Y C 0.441 176.035 175.900 -0.509 0.000 1.025 172 Y CA -0.861 57.016 58.100 -0.371 0.000 1.082 172 Y CB 2.791 40.950 38.460 -0.502 0.000 1.264 172 Y HN 0.736 nan 8.280 nan 0.000 0.478 173 S N 2.582 118.282 115.700 0.001 0.000 2.599 173 S HA 0.691 5.132 4.470 -0.048 0.000 0.287 173 S C -1.408 173.299 174.600 0.179 0.000 1.105 173 S CA -0.847 57.431 58.200 0.130 0.000 0.899 173 S CB 1.920 65.175 63.200 0.091 0.000 1.100 173 S HN 0.609 nan 8.310 nan 0.000 0.482 174 M N 2.578 122.297 119.600 0.198 0.000 2.413 174 M HA 0.423 4.874 4.480 -0.048 0.000 0.287 174 M C -1.629 174.676 176.300 0.008 0.000 1.186 174 M CA -0.419 54.809 55.300 -0.119 0.000 0.927 174 M CB 2.015 34.273 32.600 -0.570 0.000 1.715 174 M HN 0.772 nan 8.290 nan 0.000 0.478 175 S N 2.139 117.844 115.700 0.009 0.000 2.472 175 S HA 0.712 5.153 4.470 -0.048 0.000 0.303 175 S C -0.833 173.780 174.600 0.021 0.000 1.099 175 S CA -0.608 57.685 58.200 0.154 0.000 1.077 175 S CB 1.902 65.276 63.200 0.289 0.000 1.031 175 S HN 0.652 nan 8.310 nan 0.000 0.487 176 S N 1.982 117.728 115.700 0.077 0.000 2.659 176 S HA 0.591 5.032 4.470 -0.048 0.000 0.312 176 S C -0.935 173.851 174.600 0.309 0.000 1.114 176 S CA -0.465 57.850 58.200 0.191 0.000 1.063 176 S CB 0.756 64.110 63.200 0.256 0.000 0.996 176 S HN 0.798 nan 8.310 nan 0.000 0.478 177 T N 5.594 120.234 114.554 0.143 0.000 2.772 177 T HA 0.387 4.708 4.350 -0.048 0.000 0.288 177 T C -0.688 173.895 174.700 -0.196 0.000 0.994 177 T CA -0.376 61.721 62.100 -0.004 0.000 0.951 177 T CB 0.796 69.645 68.868 -0.032 0.000 0.933 177 T HN 0.544 nan 8.240 nan 0.000 0.447 178 L N 4.567 125.483 121.223 -0.511 0.000 2.255 178 L HA 0.469 4.780 4.340 -0.048 0.000 0.289 178 L C -0.051 176.590 176.870 -0.381 0.000 1.046 178 L CA 0.190 54.610 54.840 -0.699 0.000 0.816 178 L CB 0.609 41.833 42.059 -1.391 0.000 1.197 178 L HN 0.500 nan 8.230 nan 0.000 0.427 179 T N 6.958 121.367 114.554 -0.242 0.000 2.733 179 T HA 0.570 4.891 4.350 -0.048 0.000 0.294 179 T C -0.021 174.611 174.700 -0.115 0.000 0.956 179 T CA -0.192 61.814 62.100 -0.157 0.000 0.987 179 T CB 0.232 69.037 68.868 -0.105 0.000 0.920 179 T HN 0.452 nan 8.240 nan 0.000 0.470 180 L N 2.341 123.509 121.223 -0.091 0.000 2.286 180 L HA 0.673 4.984 4.340 -0.048 0.000 0.265 180 L C 0.993 177.861 176.870 -0.003 0.000 1.012 180 L CA -1.325 53.505 54.840 -0.018 0.000 0.818 180 L CB 1.589 43.683 42.059 0.058 0.000 1.337 180 L HN 0.544 nan 8.230 nan 0.000 0.438 181 T N -3.393 111.182 114.554 0.036 0.000 2.899 181 T HA 0.185 4.506 4.350 -0.048 0.000 0.284 181 T C 0.763 175.508 174.700 0.074 0.000 1.004 181 T CA -0.696 61.425 62.100 0.035 0.000 1.043 181 T CB 1.685 70.576 68.868 0.038 0.000 1.013 181 T HN 0.696 nan 8.240 nan 0.000 0.518 182 K N 0.529 120.966 120.400 0.062 0.000 2.063 182 K HA -0.206 4.085 4.320 -0.048 0.000 0.208 182 K C 1.400 178.085 176.600 0.142 0.000 1.048 182 K CA 1.939 58.290 56.287 0.107 0.000 0.928 182 K CB -0.308 32.233 32.500 0.068 0.000 0.713 182 K HN 0.624 nan 8.250 nan 0.000 0.442 183 D N 0.502 120.956 120.400 0.090 0.000 2.123 183 D HA -0.183 4.428 4.640 -0.048 0.000 0.196 183 D C 1.865 178.217 176.300 0.087 0.000 0.992 183 D CA 1.307 55.349 54.000 0.070 0.000 0.833 183 D CB -0.123 40.703 40.800 0.043 0.000 0.954 183 D HN 0.369 nan 8.370 nan 0.000 0.455 184 E N -0.247 120.027 120.200 0.124 0.000 2.106 184 E HA -0.192 4.129 4.350 -0.048 0.000 0.192 184 E C 2.026 178.792 176.600 0.276 0.000 0.984 184 E CA 0.740 57.245 56.400 0.175 0.000 0.806 184 E CB -0.438 29.361 29.700 0.166 0.000 0.750 184 E HN 0.358 nan 8.360 nan 0.000 0.458 185 Y N 1.378 121.766 120.300 0.147 0.000 2.163 185 Y HA -0.085 4.436 4.550 -0.048 0.000 0.288 185 Y C 1.713 177.728 175.900 0.191 0.000 1.136 185 Y CA 1.918 60.130 58.100 0.186 0.000 1.147 185 Y CB -0.025 38.455 38.460 0.032 0.000 0.987 185 Y HN 0.031 nan 8.280 nan 0.000 0.509 186 E N 0.223 120.422 120.200 -0.001 0.000 2.409 186 E HA -0.157 4.164 4.350 -0.048 0.000 0.198 186 E C 2.039 178.566 176.600 -0.121 0.000 1.024 186 E CA 0.625 56.959 56.400 -0.109 0.000 0.861 186 E CB -0.233 29.468 29.700 0.002 0.000 0.788 186 E HN 0.456 nan 8.360 nan 0.000 0.521 187 R N -0.139 120.290 120.500 -0.118 0.000 2.240 187 R HA -0.007 4.304 4.340 -0.048 0.000 0.203 187 R C 0.525 176.486 176.300 -0.564 0.000 1.011 187 R CA 0.629 56.546 56.100 -0.304 0.000 1.007 187 R CB 0.302 30.404 30.300 -0.330 0.000 0.911 187 R HN 0.125 nan 8.270 nan 0.000 0.468 188 H N -2.494 116.542 119.070 -0.058 0.000 2.907 188 H HA 0.164 4.691 4.556 -0.048 0.000 0.361 188 H C -0.292 174.973 175.328 -0.106 0.000 1.194 188 H CA -0.692 55.288 56.048 -0.114 0.000 1.152 188 H CB 1.884 31.525 29.762 -0.203 0.000 1.867 188 H HN -0.088 nan 8.280 nan 0.000 0.561 189 N N -0.460 118.225 118.700 -0.025 0.000 2.564 189 N HA -0.060 4.651 4.740 -0.048 0.000 0.202 189 N C -0.097 175.378 175.510 -0.059 0.000 1.052 189 N CA 0.212 53.258 53.050 -0.008 0.000 0.872 189 N CB 0.731 39.208 38.487 -0.017 0.000 1.303 189 N HN 0.293 nan 8.380 nan 0.000 0.440 190 S N -0.056 115.494 115.700 -0.250 0.000 2.452 190 S HA 0.353 4.795 4.470 -0.048 0.000 0.284 190 S C -1.555 172.685 174.600 -0.600 0.000 1.171 190 S CA -0.411 57.609 58.200 -0.300 0.000 1.064 190 S CB -0.174 62.904 63.200 -0.202 0.000 0.967 190 S HN 0.236 nan 8.310 nan 0.000 0.484 191 Y N 2.700 122.755 120.300 -0.409 0.000 2.331 191 Y HA 0.417 4.938 4.550 -0.048 0.000 0.334 191 Y C 0.554 176.328 175.900 -0.209 0.000 0.960 191 Y CA -0.702 57.194 58.100 -0.340 0.000 1.130 191 Y CB 2.173 40.286 38.460 -0.578 0.000 1.164 191 Y HN 0.441 nan 8.280 nan 0.000 0.458 192 T N 2.492 117.085 114.554 0.066 0.000 2.876 192 T HA 0.351 4.672 4.350 -0.048 0.000 0.289 192 T C -1.360 173.295 174.700 -0.076 0.000 1.014 192 T CA -0.587 61.515 62.100 0.004 0.000 0.986 192 T CB 1.395 70.229 68.868 -0.056 0.000 1.021 192 T HN 0.712 nan 8.240 nan 0.000 0.458 193 c N 3.488 121.917 118.600 -0.286 0.000 2.301 193 c HA 0.572 5.113 4.570 -0.048 0.000 0.323 193 c C -0.372 173.487 174.090 -0.386 0.000 1.265 193 c CA -0.443 55.494 56.329 -0.653 0.000 1.503 193 c CB -0.618 41.431 42.510 -0.768 0.000 2.195 193 c HN 0.926 nan 8.230 nan 0.000 0.477 194 E N 3.994 123.977 120.200 -0.362 0.000 2.155 194 E HA 0.540 4.861 4.350 -0.048 0.000 0.264 194 E C -0.539 175.934 176.600 -0.212 0.000 0.886 194 E CA -0.192 56.075 56.400 -0.223 0.000 0.752 194 E CB 1.791 31.400 29.700 -0.151 0.000 1.133 194 E HN 0.833 nan 8.360 nan 0.000 0.414 195 A N 3.109 125.822 122.820 -0.179 0.000 2.289 195 A HA 0.462 4.753 4.320 -0.048 0.000 0.298 195 A C -0.177 177.343 177.584 -0.105 0.000 1.208 195 A CA -0.270 51.667 52.037 -0.167 0.000 0.845 195 A CB 0.838 19.726 19.000 -0.187 0.000 1.125 195 A HN 0.459 nan 8.150 nan 0.000 0.517 196 T N 2.246 116.749 114.554 -0.086 0.000 2.812 196 T HA 0.461 4.782 4.350 -0.048 0.000 0.282 196 T C 0.640 175.344 174.700 0.006 0.000 0.990 196 T CA -0.266 61.806 62.100 -0.047 0.000 0.960 196 T CB 0.618 69.455 68.868 -0.051 0.000 0.948 196 T HN 0.850 nan 8.240 nan 0.000 0.438 197 H N 0.862 119.902 119.070 -0.050 0.000 3.457 197 H HA 0.618 5.145 4.556 -0.048 0.000 0.255 197 H C 0.489 175.818 175.328 0.002 0.000 1.082 197 H CA 0.352 56.388 56.048 -0.021 0.000 1.189 197 H CB 0.529 30.282 29.762 -0.015 0.000 1.511 197 H HN 0.595 nan 8.280 nan 0.000 0.527 198 A N 1.300 123.770 122.820 -0.583 0.000 1.560 198 A HA 0.662 4.954 4.320 -0.048 0.000 0.162 198 A C -0.649 176.784 177.584 -0.251 0.000 1.499 198 A CA 0.318 52.074 52.037 -0.469 0.000 2.670 198 A CB -0.414 18.157 19.000 -0.716 0.000 2.896 198 A HN 0.466 nan 8.150 nan 0.000 1.269 199 A N 0.708 123.393 122.820 -0.225 0.000 3.216 199 A HA 0.651 4.942 4.320 -0.048 0.000 0.321 199 A C -0.190 177.342 177.584 -0.086 0.000 1.042 199 A CA 0.563 52.529 52.037 -0.118 0.000 0.838 199 A CB -0.344 18.608 19.000 -0.081 0.000 1.136 199 A HN 2.095 nan 8.150 nan 0.000 0.483 200 S N -0.564 115.088 115.700 -0.080 0.000 3.275 200 S HA 0.163 4.604 4.470 -0.048 0.000 0.130 200 S C -3.057 171.522 174.600 -0.036 0.000 0.772 200 S CA -0.971 57.202 58.200 -0.044 0.000 0.791 200 S CB -1.688 61.498 63.200 -0.024 0.000 1.421 200 S HN 0.307 nan 8.310 nan 0.000 0.596 201 P HA 0.371 nan 4.420 nan 0.000 0.266 201 P C -0.478 176.798 177.300 -0.040 0.000 1.195 201 P CA -0.163 62.909 63.100 -0.047 0.000 0.768 201 P CB 0.363 32.029 31.700 -0.057 0.000 0.838 202 I N 2.433 122.975 120.570 -0.047 0.000 2.312 202 I HA 0.219 4.360 4.170 -0.048 0.000 0.290 202 I C -0.311 175.762 176.117 -0.074 0.000 1.008 202 I CA -0.747 60.526 61.300 -0.046 0.000 1.226 202 I CB 1.220 39.196 38.000 -0.040 0.000 1.371 202 I HN -0.008 nan 8.210 nan 0.000 0.468 203 V N 7.112 126.987 119.914 -0.065 0.000 2.513 203 V HA 0.511 4.602 4.120 -0.048 0.000 0.299 203 V C -0.022 176.032 176.094 -0.067 0.000 1.035 203 V CA -0.765 61.487 62.300 -0.080 0.000 0.889 203 V CB 1.930 33.712 31.823 -0.068 0.000 0.988 203 V HN 0.550 nan 8.190 nan 0.000 0.440 204 K N 2.802 123.152 120.400 -0.083 0.000 2.427 204 K HA 0.815 5.106 4.320 -0.048 0.000 0.252 204 K C -0.610 175.976 176.600 -0.024 0.000 0.931 204 K CA -0.333 55.922 56.287 -0.054 0.000 0.793 204 K CB 2.378 34.834 32.500 -0.072 0.000 1.211 204 K HN 0.970 nan 8.250 nan 0.000 0.426 205 S N 0.914 116.634 115.700 0.034 0.000 2.672 205 S HA 0.828 5.269 4.470 -0.048 0.000 0.271 205 S C -1.175 173.549 174.600 0.207 0.000 1.171 205 S CA -0.923 57.325 58.200 0.080 0.000 0.817 205 S CB 1.383 64.577 63.200 -0.010 0.000 1.150 205 S HN 0.543 nan 8.310 nan 0.000 0.478 206 F N -0.954 119.053 119.950 0.095 0.000 2.713 206 F HA 0.739 5.237 4.527 -0.048 0.000 0.311 206 F C -1.752 174.144 175.800 0.160 0.000 1.141 206 F CA -1.046 57.012 58.000 0.097 0.000 0.939 206 F CB 0.889 39.937 39.000 0.081 0.000 1.325 206 F HN 0.682 nan 8.300 nan 0.000 0.453 207 N N 1.322 120.198 118.700 0.294 0.000 2.372 207 N HA 0.388 5.099 4.740 -0.048 0.000 0.291 207 N C 0.405 176.137 175.510 0.370 0.000 1.024 207 N CA -1.045 52.117 53.050 0.187 0.000 0.873 207 N CB 2.400 40.954 38.487 0.111 0.000 1.206 207 N HN 0.741 nan 8.380 nan 0.000 0.486 208 R N 2.097 122.785 120.500 0.312 0.000 2.103 208 R HA -0.217 4.094 4.340 -0.048 0.000 0.242 208 R C 1.233 177.643 176.300 0.183 0.000 1.142 208 R CA 2.355 58.633 56.100 0.295 0.000 0.960 208 R CB -0.079 30.241 30.300 0.035 0.000 0.858 208 R HN 0.708 nan 8.270 nan 0.000 0.439 209 N N -0.009 118.761 118.700 0.117 0.000 2.143 209 N HA -0.124 4.587 4.740 -0.048 0.000 0.190 209 N C 1.950 177.512 175.510 0.087 0.000 1.058 209 N CA 1.757 54.854 53.050 0.079 0.000 0.860 209 N CB -1.157 37.357 38.487 0.045 0.000 1.044 209 N HN 0.289 nan 8.380 nan 0.000 0.445 210 E N 0.508 120.757 120.200 0.080 0.000 2.169 210 E HA -0.001 4.321 4.350 -0.048 0.000 0.202 210 E C 1.520 178.173 176.600 0.089 0.000 1.016 210 E CA 2.053 58.496 56.400 0.073 0.000 0.817 210 E CB -1.910 27.831 29.700 0.068 0.000 0.736 210 E HN 1.146 nan 8.360 nan 0.000 0.462 211 C N 0.000 119.382 119.300 0.136 0.000 2.653 211 C HA 0.000 4.431 4.460 -0.048 0.000 0.325 211 C CA 0.000 59.102 59.018 0.140 0.000 1.963 211 C CB 0.000 27.786 27.740 0.077 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568