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 2bd0_1_C DATA FIRST_RESID 2 DATA SEQUENCE KHILLITGAG KGIGRAIALE FARAARHHPD FEPVLVLSSR TAADLEKISL DATA SEQUENCE ECRAEGALTD TITADISDMA DVRRLTTHIV ERYGHIDCLV NNAGVGRFGA DATA SEQUENCE LSDLTEEDFD YTMNTNLKGT FFLTQALFAL MERQHSGHIF FITSVAATKA DATA SEQUENCE FRHSSIYCMS KFGQRGLVET MRLYARKCNV RITDVQPGAV YTPMWGKVDD DATA SEQUENCE EMQALMMMPE DIAAPVVQAY LQPSRTVVEE IILRPTSGDI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.633 176.600 0.055 0.000 0.988 2 K CA 0.000 56.315 56.287 0.046 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 H N 1.584 120.640 119.070 -0.023 0.000 2.652 3 H HA 0.353 4.911 4.556 0.005 0.000 0.298 3 H C 0.073 175.333 175.328 -0.115 0.000 1.076 3 H CA -0.318 55.764 56.048 0.055 0.000 1.360 3 H CB 0.458 30.335 29.762 0.192 0.000 1.421 3 H HN 0.204 nan 8.280 nan 0.000 0.464 4 I N 5.849 126.398 120.570 -0.036 0.000 2.301 4 I HA 0.111 4.284 4.170 0.005 0.000 0.292 4 I C -0.133 175.845 176.117 -0.232 0.000 1.046 4 I CA -0.175 60.955 61.300 -0.284 0.000 1.282 4 I CB -0.161 37.568 38.000 -0.452 0.000 1.409 4 I HN 0.449 nan 8.210 nan 0.000 0.484 5 L N 6.877 127.911 121.223 -0.315 0.000 2.346 5 L HA 0.559 4.901 4.340 0.005 0.000 0.276 5 L C -0.573 176.143 176.870 -0.258 0.000 1.006 5 L CA -0.936 53.702 54.840 -0.337 0.000 0.817 5 L CB 2.227 43.948 42.059 -0.564 0.000 1.272 5 L HN 0.318 nan 8.230 nan 0.000 0.421 6 L N 4.909 126.023 121.223 -0.182 0.000 2.325 6 L HA 0.579 4.922 4.340 0.005 0.000 0.281 6 L C -0.878 175.932 176.870 -0.100 0.000 1.004 6 L CA -0.152 54.621 54.840 -0.112 0.000 0.823 6 L CB 1.260 43.283 42.059 -0.059 0.000 1.236 6 L HN 0.335 nan 8.230 nan 0.000 0.415 7 I N 4.642 125.163 120.570 -0.082 0.000 2.382 7 I HA 0.313 4.486 4.170 0.005 0.000 0.285 7 I C 0.429 176.527 176.117 -0.031 0.000 1.007 7 I CA -0.304 60.964 61.300 -0.055 0.000 1.142 7 I CB 1.353 39.328 38.000 -0.041 0.000 1.289 7 I HN 0.699 nan 8.210 nan 0.000 0.453 8 T N 0.812 115.352 114.554 -0.023 0.000 2.913 8 T HA 0.540 4.893 4.350 0.005 0.000 0.287 8 T C 1.045 175.744 174.700 -0.002 0.000 1.008 8 T CA 0.081 62.175 62.100 -0.011 0.000 1.067 8 T CB 1.584 70.447 68.868 -0.008 0.000 0.996 8 T HN 1.087 nan 8.240 nan 0.000 0.513 9 G N 0.794 109.596 108.800 0.003 0.000 2.221 9 G HA2 -0.091 3.872 3.960 0.005 0.000 0.265 9 G HA3 -0.091 3.872 3.960 0.005 0.000 0.265 9 G C 0.843 175.748 174.900 0.007 0.000 1.041 9 G CA 0.065 45.171 45.100 0.010 0.000 0.807 9 G HN 1.503 nan 8.290 nan 0.000 0.502 10 A N -0.517 122.304 122.820 0.001 0.000 2.168 10 A HA 0.455 4.778 4.320 0.005 0.000 0.215 10 A C 2.479 180.064 177.584 0.001 0.000 1.152 10 A CA 1.874 53.911 52.037 0.000 0.000 0.716 10 A CB -0.260 18.737 19.000 -0.005 0.000 0.794 10 A HN 1.498 nan 8.150 nan 0.000 0.465 11 G N -0.703 108.098 108.800 0.002 0.000 2.511 11 G HA2 0.141 4.103 3.960 0.005 0.000 0.217 11 G HA3 0.141 4.103 3.960 0.005 0.000 0.217 11 G C 0.712 175.612 174.900 -0.000 0.000 1.133 11 G CA 0.376 45.476 45.100 0.001 0.000 0.792 11 G HN 0.502 nan 8.290 nan 0.000 0.539 12 K N -1.989 118.412 120.400 0.001 0.000 2.469 12 K HA 0.521 4.844 4.320 0.005 0.000 0.268 12 K C 0.894 177.492 176.600 -0.003 0.000 1.027 12 K CA -0.563 55.721 56.287 -0.004 0.000 0.893 12 K CB 1.791 34.290 32.500 -0.001 0.000 1.460 12 K HN 0.103 nan 8.250 nan 0.000 0.449 13 G N 1.190 109.980 108.800 -0.015 0.000 2.684 13 G HA2 -0.365 3.598 3.960 0.005 0.000 0.342 13 G HA3 -0.365 3.598 3.960 0.005 0.000 0.342 13 G C 0.919 175.819 174.900 0.000 0.000 1.316 13 G CA 1.133 46.227 45.100 -0.010 0.000 0.994 13 G HN 0.506 nan 8.290 nan 0.000 0.541 14 I N 2.021 122.602 120.570 0.018 0.000 2.226 14 I HA 0.012 4.185 4.170 0.005 0.000 0.245 14 I C 3.156 179.272 176.117 -0.001 0.000 1.100 14 I CA 2.384 63.693 61.300 0.014 0.000 1.374 14 I CB -1.020 37.002 38.000 0.037 0.000 1.057 14 I HN 0.608 nan 8.210 nan 0.000 0.413 15 G N 0.097 108.901 108.800 0.007 0.000 2.440 15 G HA2 -0.304 3.659 3.960 0.005 0.000 0.218 15 G HA3 -0.304 3.659 3.960 0.005 0.000 0.218 15 G C 1.847 176.747 174.900 -0.000 0.000 1.154 15 G CA 0.941 46.043 45.100 0.002 0.000 0.767 15 G HN 0.330 nan 8.290 nan 0.000 0.552 16 R N 0.608 121.108 120.500 -0.001 0.000 2.081 16 R HA 0.017 4.360 4.340 0.005 0.000 0.235 16 R C 2.812 179.108 176.300 -0.007 0.000 1.131 16 R CA 1.584 57.683 56.100 -0.002 0.000 0.960 16 R CB -0.433 29.863 30.300 -0.006 0.000 0.856 16 R HN 0.276 nan 8.270 nan 0.000 0.436 17 A N 1.039 123.849 122.820 -0.017 0.000 1.933 17 A HA -0.110 4.213 4.320 0.005 0.000 0.218 17 A C 2.165 179.717 177.584 -0.053 0.000 1.175 17 A CA 1.330 53.348 52.037 -0.032 0.000 0.628 17 A CB -0.442 18.537 19.000 -0.035 0.000 0.814 17 A HN 0.384 nan 8.150 nan 0.000 0.444 18 I N -0.347 120.189 120.570 -0.057 0.000 2.226 18 I HA -0.268 3.905 4.170 0.005 0.000 0.245 18 I C 2.972 179.106 176.117 0.029 0.000 1.100 18 I CA 0.963 62.206 61.300 -0.095 0.000 1.374 18 I CB -0.340 37.610 38.000 -0.083 0.000 1.057 18 I HN 0.368 nan 8.210 nan 0.000 0.413 19 A N 0.717 123.578 122.820 0.068 0.000 1.877 19 A HA -0.227 4.096 4.320 0.005 0.000 0.216 19 A C 2.249 179.892 177.584 0.098 0.000 1.186 19 A CA 1.564 53.667 52.037 0.111 0.000 0.620 19 A CB -0.841 18.186 19.000 0.045 0.000 0.822 19 A HN 0.362 nan 8.150 nan 0.000 0.443 20 L N -0.266 120.980 121.223 0.038 0.000 2.083 20 L HA -0.119 4.224 4.340 0.005 0.000 0.209 20 L C 2.277 179.157 176.870 0.018 0.000 1.083 20 L CA 2.602 57.458 54.840 0.026 0.000 0.752 20 L CB -0.523 41.538 42.059 0.003 0.000 0.899 20 L HN 0.510 nan 8.230 nan 0.000 0.433 21 E N -1.062 119.115 120.200 -0.037 0.000 2.106 21 E HA -0.223 4.130 4.350 0.005 0.000 0.192 21 E C 1.965 178.527 176.600 -0.064 0.000 0.984 21 E CA 1.398 57.734 56.400 -0.107 0.000 0.806 21 E CB -0.342 29.222 29.700 -0.226 0.000 0.750 21 E HN 0.461 nan 8.360 nan 0.000 0.458 22 F N 0.273 120.218 119.950 -0.007 0.000 2.186 22 F HA 0.036 4.565 4.527 0.005 0.000 0.299 22 F C 2.256 178.135 175.800 0.133 0.000 1.090 22 F CA 1.085 59.132 58.000 0.078 0.000 1.307 22 F CB -0.805 38.220 39.000 0.042 0.000 1.019 22 F HN 0.144 nan 8.300 nan 0.000 0.489 23 A N 0.102 123.068 122.820 0.243 0.000 1.898 23 A HA -0.177 4.146 4.320 0.005 0.000 0.216 23 A C 2.330 180.000 177.584 0.143 0.000 1.181 23 A CA 1.490 53.614 52.037 0.144 0.000 0.620 23 A CB -0.599 18.450 19.000 0.082 0.000 0.819 23 A HN 0.302 nan 8.150 nan 0.000 0.442 24 R N -0.518 120.048 120.500 0.109 0.000 2.096 24 R HA -0.044 4.299 4.340 0.005 0.000 0.235 24 R C 2.391 178.772 176.300 0.135 0.000 1.127 24 R CA 1.092 57.245 56.100 0.088 0.000 0.968 24 R CB -0.421 29.865 30.300 -0.024 0.000 0.861 24 R HN 0.511 nan 8.270 nan 0.000 0.440 25 A N 1.186 124.100 122.820 0.157 0.000 1.969 25 A HA -0.050 4.273 4.320 0.005 0.000 0.218 25 A C 2.313 180.141 177.584 0.406 0.000 1.169 25 A CA 1.489 53.665 52.037 0.232 0.000 0.635 25 A CB -0.444 18.674 19.000 0.196 0.000 0.810 25 A HN 0.375 nan 8.150 nan 0.000 0.445 26 A N -0.511 122.551 122.820 0.404 0.000 2.015 26 A HA -0.105 4.218 4.320 0.005 0.000 0.219 26 A C 2.231 179.931 177.584 0.194 0.000 1.163 26 A CA 1.451 53.649 52.037 0.269 0.000 0.646 26 A CB -0.420 18.592 19.000 0.021 0.000 0.806 26 A HN 0.521 nan 8.150 nan 0.000 0.448 27 R N -1.376 119.258 120.500 0.223 0.000 2.075 27 R HA -0.104 4.239 4.340 0.005 0.000 0.226 27 R C 1.775 178.192 176.300 0.196 0.000 1.114 27 R CA 1.565 57.778 56.100 0.189 0.000 0.972 27 R CB -0.292 30.137 30.300 0.214 0.000 0.869 27 R HN 0.601 nan 8.270 nan 0.000 0.437 28 H N -1.735 117.409 119.070 0.124 0.000 2.482 28 H HA 0.053 4.612 4.556 0.005 0.000 0.286 28 H C 0.155 175.591 175.328 0.180 0.000 1.017 28 H CA 1.085 57.203 56.048 0.117 0.000 1.322 28 H CB 0.034 29.848 29.762 0.087 0.000 1.426 28 H HN 0.267 nan 8.280 nan 0.000 0.546 29 H N 0.675 119.878 119.070 0.223 0.000 2.539 29 H HA 0.139 4.698 4.556 0.005 0.000 0.247 29 H C -2.055 173.385 175.328 0.187 0.000 1.363 29 H CA -2.508 53.647 56.048 0.178 0.000 1.371 29 H CB 1.074 30.939 29.762 0.170 0.000 1.438 29 H HN 0.076 nan 8.280 nan 0.000 0.523 30 P HA -0.175 nan 4.420 nan 0.000 0.217 30 P C 0.652 177.976 177.300 0.040 0.000 1.148 30 P CA 1.186 64.353 63.100 0.111 0.000 0.834 30 P CB 0.289 32.051 31.700 0.104 0.000 0.783 31 D N -2.399 118.010 120.400 0.015 0.000 2.350 31 D HA -0.076 4.567 4.640 0.005 0.000 0.216 31 D C 0.158 176.380 176.300 -0.130 0.000 0.968 31 D CA 0.664 54.632 54.000 -0.055 0.000 0.894 31 D CB -0.511 40.323 40.800 0.057 0.000 0.909 31 D HN 0.185 nan 8.370 nan 0.000 0.520 32 F N 1.523 121.206 119.950 -0.445 0.000 2.361 32 F HA 0.320 4.850 4.527 0.005 0.000 0.364 32 F C -0.470 175.246 175.800 -0.140 0.000 1.117 32 F CA -1.163 56.625 58.000 -0.354 0.000 1.071 32 F CB 0.772 39.514 39.000 -0.429 0.000 1.188 32 F HN -0.291 nan 8.300 nan 0.000 0.464 33 E N 8.770 128.737 120.200 -0.387 0.000 2.183 33 E HA 0.286 4.639 4.350 0.005 0.000 0.250 33 E C -2.619 173.711 176.600 -0.450 0.000 0.901 33 E CA -1.949 54.233 56.400 -0.363 0.000 0.741 33 E CB 1.446 31.082 29.700 -0.105 0.000 1.182 33 E HN 0.360 nan 8.360 nan 0.000 0.425 34 P HA 0.281 nan 4.420 nan 0.000 0.287 34 P C -0.597 176.510 177.300 -0.322 0.000 1.279 34 P CA -0.677 62.097 63.100 -0.542 0.000 0.867 34 P CB 1.951 33.177 31.700 -0.790 0.000 1.127 35 V N 3.057 122.795 119.914 -0.294 0.000 2.350 35 V HA 0.250 4.373 4.120 0.005 0.000 0.285 35 V C 0.360 176.274 176.094 -0.299 0.000 1.014 35 V CA -0.567 61.564 62.300 -0.282 0.000 0.831 35 V CB 1.079 32.650 31.823 -0.420 0.000 1.000 35 V HN 0.365 nan 8.190 nan 0.000 0.433 36 L N 5.959 127.055 121.223 -0.212 0.000 2.282 36 L HA 0.403 4.745 4.340 0.005 0.000 0.287 36 L C -0.236 176.557 176.870 -0.128 0.000 1.075 36 L CA -0.454 54.275 54.840 -0.186 0.000 0.839 36 L CB 1.145 43.133 42.059 -0.119 0.000 1.219 36 L HN 0.366 nan 8.230 nan 0.000 0.434 37 V N 5.679 125.507 119.914 -0.144 0.000 2.389 37 V HA 0.246 4.369 4.120 0.005 0.000 0.264 37 V C 0.361 176.429 176.094 -0.042 0.000 1.049 37 V CA -0.205 62.064 62.300 -0.052 0.000 0.932 37 V CB 0.898 32.705 31.823 -0.027 0.000 1.011 37 V HN 0.506 nan 8.190 nan 0.000 0.475 38 L N 4.435 125.646 121.223 -0.021 0.000 2.307 38 L HA 0.700 5.043 4.340 0.005 0.000 0.284 38 L C 0.151 177.012 176.870 -0.017 0.000 1.023 38 L CA 0.063 54.891 54.840 -0.021 0.000 0.810 38 L CB 1.732 43.782 42.059 -0.016 0.000 1.231 38 L HN 0.631 nan 8.230 nan 0.000 0.423 39 S N 1.443 117.133 115.700 -0.016 0.000 2.549 39 S HA 0.881 5.354 4.470 0.005 0.000 0.280 39 S C -0.764 173.830 174.600 -0.010 0.000 1.109 39 S CA -0.235 57.955 58.200 -0.017 0.000 0.905 39 S CB 1.778 64.968 63.200 -0.016 0.000 1.081 39 S HN 0.844 nan 8.310 nan 0.000 0.477 40 S N 3.330 119.025 115.700 -0.009 0.000 2.669 40 S HA 0.471 4.944 4.470 0.005 0.000 0.266 40 S C -0.322 174.278 174.600 -0.000 0.000 1.149 40 S CA -0.935 57.265 58.200 -0.001 0.000 0.842 40 S CB 0.693 63.895 63.200 0.003 0.000 1.160 40 S HN 0.675 nan 8.310 nan 0.000 0.487 41 R N -0.015 120.490 120.500 0.009 0.000 2.317 41 R HA 0.267 4.610 4.340 0.005 0.000 0.208 41 R C -0.298 176.008 176.300 0.010 0.000 0.914 41 R CA 0.482 56.589 56.100 0.012 0.000 1.060 41 R CB 0.180 30.495 30.300 0.026 0.000 1.015 41 R HN 0.644 nan 8.270 nan 0.000 0.498 42 T N 0.259 114.818 114.554 0.007 0.000 2.864 42 T HA 0.327 4.679 4.350 0.005 0.000 0.310 42 T C 0.859 175.559 174.700 -0.000 0.000 1.040 42 T CA -0.410 61.693 62.100 0.005 0.000 0.977 42 T CB 1.785 70.658 68.868 0.009 0.000 0.976 42 T HN 0.099 nan 8.240 nan 0.000 0.459 43 A N 3.329 126.147 122.820 -0.003 0.000 1.873 43 A HA -0.037 4.286 4.320 0.005 0.000 0.218 43 A C 2.510 180.091 177.584 -0.005 0.000 1.193 43 A CA 2.097 54.130 52.037 -0.007 0.000 0.629 43 A CB -1.002 17.993 19.000 -0.008 0.000 0.826 43 A HN 0.910 nan 8.150 nan 0.000 0.447 44 A N -0.495 122.324 122.820 -0.002 0.000 1.978 44 A HA -0.183 4.139 4.320 0.005 0.000 0.220 44 A C 1.744 179.328 177.584 -0.001 0.000 1.170 44 A CA 2.032 54.068 52.037 -0.001 0.000 0.636 44 A CB -0.605 18.395 19.000 0.000 0.000 0.810 44 A HN 0.491 nan 8.150 nan 0.000 0.448 45 D N 0.052 120.452 120.400 -0.000 0.000 2.097 45 D HA -0.096 4.547 4.640 0.005 0.000 0.197 45 D C 1.930 178.229 176.300 -0.001 0.000 0.984 45 D CA 1.010 55.010 54.000 -0.000 0.000 0.826 45 D CB -0.317 40.484 40.800 0.001 0.000 0.973 45 D HN 0.451 nan 8.370 nan 0.000 0.460 46 L N 0.763 121.984 121.223 -0.003 0.000 2.083 46 L HA -0.141 4.202 4.340 0.005 0.000 0.209 46 L C 2.286 179.155 176.870 -0.003 0.000 1.083 46 L CA 1.095 55.933 54.840 -0.005 0.000 0.752 46 L CB -0.391 41.662 42.059 -0.009 0.000 0.899 46 L HN 0.061 nan 8.230 nan 0.000 0.433 47 E N 0.219 120.418 120.200 -0.003 0.000 2.077 47 E HA -0.271 4.082 4.350 0.005 0.000 0.193 47 E C 2.149 178.750 176.600 0.000 0.000 0.989 47 E CA 1.213 57.612 56.400 -0.001 0.000 0.800 47 E CB -0.026 29.673 29.700 -0.001 0.000 0.746 47 E HN 0.368 nan 8.360 nan 0.000 0.452 48 K N 0.843 121.244 120.400 0.001 0.000 2.025 48 K HA -0.122 4.201 4.320 0.005 0.000 0.207 48 K C 2.235 178.836 176.600 0.002 0.000 1.049 48 K CA 0.774 57.062 56.287 0.002 0.000 0.933 48 K CB -0.031 32.470 32.500 0.001 0.000 0.714 48 K HN 0.063 nan 8.250 nan 0.000 0.438 49 I N 1.113 121.684 120.570 0.002 0.000 2.394 49 I HA -0.206 3.967 4.170 0.005 0.000 0.251 49 I C 2.133 178.252 176.117 0.004 0.000 1.136 49 I CA 1.358 62.659 61.300 0.003 0.000 1.425 49 I CB -0.630 37.372 38.000 0.002 0.000 1.079 49 I HN 0.261 nan 8.210 nan 0.000 0.425 50 S N 0.817 116.519 115.700 0.002 0.000 2.356 50 S HA -0.205 4.268 4.470 0.005 0.000 0.223 50 S C 2.079 176.682 174.600 0.004 0.000 1.032 50 S CA 1.613 59.814 58.200 0.002 0.000 1.005 50 S CB -0.446 62.755 63.200 0.002 0.000 0.867 50 S HN 0.454 nan 8.310 nan 0.000 0.449 51 L N 1.957 123.183 121.223 0.005 0.000 2.042 51 L HA -0.068 4.275 4.340 0.005 0.000 0.210 51 L C 2.280 179.155 176.870 0.008 0.000 1.076 51 L CA 2.133 56.976 54.840 0.006 0.000 0.749 51 L CB -0.864 41.198 42.059 0.005 0.000 0.893 51 L HN 0.398 nan 8.230 nan 0.000 0.432 52 E N -1.470 118.735 120.200 0.009 0.000 2.077 52 E HA -0.239 4.114 4.350 0.005 0.000 0.193 52 E C 2.243 178.852 176.600 0.016 0.000 0.989 52 E CA 1.572 57.979 56.400 0.012 0.000 0.800 52 E CB -0.347 29.359 29.700 0.010 0.000 0.746 52 E HN 0.585 nan 8.360 nan 0.000 0.452 53 C N 0.536 119.845 119.300 0.015 0.000 2.435 53 C HA -0.028 4.435 4.460 0.005 0.000 0.279 53 C C 2.520 177.520 174.990 0.016 0.000 1.321 53 C CA 0.346 59.375 59.018 0.019 0.000 1.752 53 C CB -0.804 26.945 27.740 0.015 0.000 1.959 53 C HN 0.361 nan 8.230 nan 0.000 0.500 54 R N 1.093 121.599 120.500 0.010 0.000 2.115 54 R HA -0.045 4.298 4.340 0.005 0.000 0.230 54 R C 2.340 178.647 176.300 0.012 0.000 1.111 54 R CA 1.362 57.467 56.100 0.008 0.000 0.976 54 R CB -0.408 29.895 30.300 0.006 0.000 0.870 54 R HN 0.514 nan 8.270 nan 0.000 0.445 55 A N 1.248 124.077 122.820 0.015 0.000 2.070 55 A HA -0.140 4.183 4.320 0.005 0.000 0.220 55 A C 1.538 179.137 177.584 0.026 0.000 1.159 55 A CA 1.239 53.287 52.037 0.018 0.000 0.656 55 A CB -0.080 18.931 19.000 0.018 0.000 0.800 55 A HN 0.139 nan 8.150 nan 0.000 0.453 56 E N -1.348 118.871 120.200 0.031 0.000 2.489 56 E HA 0.176 4.529 4.350 0.005 0.000 0.193 56 E C 1.189 177.815 176.600 0.043 0.000 1.057 56 E CA 0.674 57.102 56.400 0.047 0.000 0.866 56 E CB -0.099 29.636 29.700 0.058 0.000 0.916 56 E HN 0.796 nan 8.360 nan 0.000 0.500 57 G N 0.996 109.811 108.800 0.025 0.000 2.132 57 G HA2 -0.242 3.720 3.960 0.005 0.000 0.234 57 G HA3 -0.242 3.720 3.960 0.005 0.000 0.234 57 G C 0.384 175.283 174.900 -0.001 0.000 0.989 57 G CA 0.214 45.322 45.100 0.014 0.000 0.676 57 G HN 0.500 nan 8.290 nan 0.000 0.522 58 A N -0.385 122.432 122.820 -0.004 0.000 2.282 58 A HA 0.870 5.193 4.320 0.005 0.000 0.319 58 A C 0.404 177.966 177.584 -0.037 0.000 1.121 58 A CA -0.571 51.446 52.037 -0.033 0.000 0.836 58 A CB 0.822 19.806 19.000 -0.026 0.000 1.146 58 A HN 0.763 nan 8.150 nan 0.000 0.494 59 L N 1.267 122.453 121.223 -0.062 0.000 2.350 59 L HA 0.548 4.891 4.340 0.005 0.000 0.275 59 L C 0.617 177.457 176.870 -0.050 0.000 1.099 59 L CA -0.228 54.584 54.840 -0.046 0.000 0.808 59 L CB 1.508 43.535 42.059 -0.053 0.000 1.149 59 L HN 0.937 nan 8.230 nan 0.000 0.442 60 T N -1.843 112.700 114.554 -0.019 0.000 2.896 60 T HA 0.570 4.923 4.350 0.005 0.000 0.297 60 T C -1.273 173.443 174.700 0.027 0.000 1.108 60 T CA -0.821 61.271 62.100 -0.013 0.000 1.004 60 T CB 2.581 71.444 68.868 -0.008 0.000 1.159 60 T HN 0.458 nan 8.240 nan 0.000 0.499 61 D N 1.541 121.965 120.400 0.040 0.000 2.616 61 D HA 0.383 5.026 4.640 0.005 0.000 0.238 61 D C -0.548 175.790 176.300 0.062 0.000 1.354 61 D CA -0.175 53.886 54.000 0.101 0.000 0.970 61 D CB 1.806 42.748 40.800 0.237 0.000 1.369 61 D HN 0.873 nan 8.370 nan 0.000 0.585 62 T N 1.315 115.885 114.554 0.026 0.000 2.875 62 T HA 0.691 5.043 4.350 0.005 0.000 0.284 62 T C 0.328 174.994 174.700 -0.057 0.000 0.995 62 T CA -0.813 61.281 62.100 -0.010 0.000 1.060 62 T CB 1.131 69.992 68.868 -0.012 0.000 0.967 62 T HN 0.417 nan 8.240 nan 0.000 0.476 63 I N 2.160 122.686 120.570 -0.073 0.000 2.571 63 I HA 0.314 4.487 4.170 0.005 0.000 0.286 63 I C -0.734 175.338 176.117 -0.075 0.000 1.134 63 I CA -0.514 60.710 61.300 -0.125 0.000 1.052 63 I CB 1.830 39.694 38.000 -0.225 0.000 1.237 63 I HN 0.730 nan 8.210 nan 0.000 0.435 64 T N 6.906 121.422 114.554 -0.063 0.000 2.779 64 T HA 0.681 5.034 4.350 0.005 0.000 0.296 64 T C -0.067 174.611 174.700 -0.037 0.000 0.938 64 T CA -0.137 61.940 62.100 -0.038 0.000 1.119 64 T CB 0.827 69.678 68.868 -0.028 0.000 0.891 64 T HN 0.700 nan 8.240 nan 0.000 0.526 65 A N 2.856 125.662 122.820 -0.024 0.000 2.604 65 A HA 0.620 4.943 4.320 0.005 0.000 0.295 65 A C -1.514 176.067 177.584 -0.006 0.000 1.067 65 A CA -0.859 51.168 52.037 -0.017 0.000 0.683 65 A CB 1.623 20.611 19.000 -0.021 0.000 1.281 65 A HN 0.617 nan 8.150 nan 0.000 0.407 66 D N 1.783 122.182 120.400 -0.002 0.000 2.453 66 D HA 0.340 4.983 4.640 0.005 0.000 0.238 66 D C 1.131 177.432 176.300 0.002 0.000 1.088 66 D CA -0.405 53.596 54.000 0.001 0.000 0.854 66 D CB 0.847 41.651 40.800 0.007 0.000 1.076 66 D HN 0.560 nan 8.370 nan 0.000 0.533 67 I N 1.381 121.953 120.570 0.003 0.000 3.083 67 I HA -0.094 4.079 4.170 0.005 0.000 0.273 67 I C 1.318 177.451 176.117 0.026 0.000 1.297 67 I CA 0.684 61.995 61.300 0.018 0.000 1.452 67 I CB -0.187 37.826 38.000 0.023 0.000 1.078 67 I HN 0.165 nan 8.210 nan 0.000 0.484 68 S N -0.578 115.121 115.700 -0.001 0.000 2.558 68 S HA -0.014 4.459 4.470 0.005 0.000 0.217 68 S C 0.699 175.306 174.600 0.010 0.000 0.975 68 S CA -0.083 58.116 58.200 -0.003 0.000 0.912 68 S CB -0.456 62.709 63.200 -0.059 0.000 0.776 68 S HN 0.558 nan 8.310 nan 0.000 0.526 69 D N 1.317 121.721 120.400 0.008 0.000 2.373 69 D HA 0.285 4.927 4.640 0.005 0.000 0.227 69 D C 1.124 177.420 176.300 -0.006 0.000 1.091 69 D CA -0.526 53.474 54.000 0.000 0.000 0.840 69 D CB 0.848 41.648 40.800 0.001 0.000 1.060 69 D HN -0.060 nan 8.370 nan 0.000 0.502 70 M N 2.843 122.425 119.600 -0.030 0.000 2.260 70 M HA -0.131 4.351 4.480 0.005 0.000 0.261 70 M C 1.839 178.113 176.300 -0.044 0.000 1.066 70 M CA 0.904 56.166 55.300 -0.063 0.000 1.082 70 M CB -1.310 31.202 32.600 -0.147 0.000 1.388 70 M HN 0.535 nan 8.290 nan 0.000 0.419 71 A N 0.144 122.945 122.820 -0.032 0.000 1.930 71 A HA -0.153 4.170 4.320 0.005 0.000 0.217 71 A C 1.898 179.475 177.584 -0.011 0.000 1.175 71 A CA 1.775 53.799 52.037 -0.022 0.000 0.627 71 A CB -0.564 18.425 19.000 -0.018 0.000 0.815 71 A HN 0.359 nan 8.150 nan 0.000 0.443 72 D N -0.448 119.948 120.400 -0.007 0.000 2.183 72 D HA -0.057 4.586 4.640 0.005 0.000 0.203 72 D C 2.009 178.314 176.300 0.007 0.000 0.969 72 D CA 1.021 55.019 54.000 -0.002 0.000 0.842 72 D CB -0.239 40.559 40.800 -0.003 0.000 0.957 72 D HN 0.192 nan 8.370 nan 0.000 0.484 73 V N 0.660 120.582 119.914 0.014 0.000 2.343 73 V HA -0.221 3.902 4.120 0.005 0.000 0.247 73 V C 2.508 178.618 176.094 0.028 0.000 1.051 73 V CA 1.579 63.898 62.300 0.032 0.000 1.036 73 V CB -0.363 31.495 31.823 0.057 0.000 0.654 73 V HN 0.120 nan 8.190 nan 0.000 0.451 74 R N -0.101 120.407 120.500 0.014 0.000 2.092 74 R HA -0.158 4.185 4.340 0.005 0.000 0.231 74 R C 2.499 178.811 176.300 0.021 0.000 1.119 74 R CA 1.606 57.714 56.100 0.013 0.000 0.970 74 R CB -0.209 30.090 30.300 -0.002 0.000 0.864 74 R HN 0.433 nan 8.270 nan 0.000 0.440 75 R N 0.296 120.806 120.500 0.016 0.000 2.075 75 R HA -0.077 4.266 4.340 0.005 0.000 0.232 75 R C 2.204 178.532 176.300 0.047 0.000 1.126 75 R CA 1.327 57.440 56.100 0.021 0.000 0.963 75 R CB -0.263 30.037 30.300 -0.001 0.000 0.858 75 R HN 0.246 nan 8.270 nan 0.000 0.435 76 L N -0.175 121.071 121.223 0.038 0.000 2.017 76 L HA -0.183 4.160 4.340 0.005 0.000 0.208 76 L C 2.331 179.258 176.870 0.095 0.000 1.073 76 L CA 1.831 56.708 54.840 0.062 0.000 0.745 76 L CB -0.491 41.590 42.059 0.036 0.000 0.894 76 L HN 0.339 nan 8.230 nan 0.000 0.432 77 T N -1.273 113.318 114.554 0.062 0.000 2.708 77 T HA -0.190 4.163 4.350 0.005 0.000 0.266 77 T C 1.879 176.611 174.700 0.053 0.000 1.037 77 T CA 2.000 64.131 62.100 0.052 0.000 1.146 77 T CB -0.441 68.449 68.868 0.036 0.000 0.865 77 T HN 0.566 nan 8.240 nan 0.000 0.435 78 T N 0.041 114.627 114.554 0.052 0.000 2.867 78 T HA -0.185 4.168 4.350 0.005 0.000 0.268 78 T C 1.813 176.541 174.700 0.047 0.000 1.057 78 T CA 1.683 63.805 62.100 0.037 0.000 1.136 78 T CB -0.632 68.254 68.868 0.031 0.000 0.874 78 T HN 0.503 nan 8.240 nan 0.000 0.466 79 H N 1.536 120.601 119.070 -0.008 0.000 2.319 79 H HA 0.078 4.637 4.556 0.005 0.000 0.299 79 H C 1.953 177.281 175.328 -0.000 0.000 1.092 79 H CA 1.802 57.841 56.048 -0.015 0.000 1.302 79 H CB -0.627 29.138 29.762 0.005 0.000 1.373 79 H HN 0.424 nan 8.280 nan 0.000 0.497 80 I N -0.703 119.878 120.570 0.017 0.000 2.142 80 I HA -0.265 3.908 4.170 0.005 0.000 0.240 80 I C 2.358 178.461 176.117 -0.023 0.000 1.078 80 I CA 1.216 62.540 61.300 0.040 0.000 1.343 80 I CB -0.292 37.747 38.000 0.065 0.000 1.046 80 I HN 0.161 nan 8.210 nan 0.000 0.405 81 V N 0.711 120.609 119.914 -0.027 0.000 2.295 81 V HA -0.281 3.842 4.120 0.005 0.000 0.246 81 V C 2.335 178.381 176.094 -0.080 0.000 1.049 81 V CA 2.021 64.301 62.300 -0.033 0.000 1.024 81 V CB -0.699 31.116 31.823 -0.013 0.000 0.648 81 V HN 0.431 nan 8.190 nan 0.000 0.447 82 E N -0.472 119.662 120.200 -0.111 0.000 2.106 82 E HA -0.193 4.160 4.350 0.005 0.000 0.192 82 E C 2.436 178.888 176.600 -0.245 0.000 0.984 82 E CA 1.034 57.351 56.400 -0.138 0.000 0.806 82 E CB -0.102 29.537 29.700 -0.102 0.000 0.750 82 E HN 0.415 nan 8.360 nan 0.000 0.458 83 R N -0.675 119.565 120.500 -0.433 0.000 2.112 83 R HA -0.020 4.323 4.340 0.005 0.000 0.216 83 R C 1.155 176.954 176.300 -0.834 0.000 1.080 83 R CA 0.935 56.600 56.100 -0.725 0.000 0.996 83 R CB 0.281 29.880 30.300 -1.168 0.000 0.902 83 R HN 0.220 nan 8.270 nan 0.000 0.449 84 Y N -2.316 117.841 120.300 -0.238 0.000 2.526 84 Y HA 0.324 4.877 4.550 0.005 0.000 0.265 84 Y C 1.509 177.278 175.900 -0.218 0.000 1.092 84 Y CA 0.206 58.151 58.100 -0.259 0.000 1.277 84 Y CB 1.087 39.321 38.460 -0.376 0.000 1.228 84 Y HN 0.268 nan 8.280 nan 0.000 0.507 85 G N 0.656 109.437 108.800 -0.032 0.000 2.205 85 G HA2 -0.319 3.644 3.960 0.005 0.000 0.261 85 G HA3 -0.319 3.644 3.960 0.005 0.000 0.261 85 G C -0.061 174.908 174.900 0.115 0.000 0.980 85 G CA 0.790 45.911 45.100 0.035 0.000 0.632 85 G HN 0.708 nan 8.290 nan 0.000 0.533 86 H N -1.856 117.242 119.070 0.047 0.000 2.967 86 H HA 0.768 5.326 4.556 0.005 0.000 0.318 86 H C -1.116 174.219 175.328 0.013 0.000 1.375 86 H CA -0.744 55.315 56.048 0.018 0.000 1.132 86 H CB 1.238 31.002 29.762 0.004 0.000 1.848 86 H HN 0.681 nan 8.280 nan 0.000 0.524 87 I N 1.184 121.835 120.570 0.135 0.000 2.569 87 I HA 0.279 4.452 4.170 0.005 0.000 0.290 87 I C -0.827 175.378 176.117 0.147 0.000 1.088 87 I CA -0.622 60.714 61.300 0.059 0.000 1.047 87 I CB 2.003 40.014 38.000 0.017 0.000 1.237 87 I HN 0.816 nan 8.210 nan 0.000 0.421 88 D N 5.152 125.639 120.400 0.145 0.000 2.380 88 D HA 0.132 4.775 4.640 0.005 0.000 0.212 88 D C -0.140 176.310 176.300 0.250 0.000 1.021 88 D CA 0.562 54.696 54.000 0.222 0.000 0.884 88 D CB 0.887 41.856 40.800 0.282 0.000 1.001 88 D HN 0.359 nan 8.370 nan 0.000 0.506 89 C N 1.396 120.746 119.300 0.083 0.000 2.811 89 C HA 0.595 5.058 4.460 0.005 0.000 0.352 89 C C -1.830 173.149 174.990 -0.019 0.000 1.098 89 C CA -0.875 58.172 59.018 0.049 0.000 1.295 89 C CB 0.503 28.074 27.740 -0.281 0.000 1.758 89 C HN 0.164 nan 8.230 nan 0.000 0.488 90 L N 6.740 127.993 121.223 0.051 0.000 2.349 90 L HA 0.811 5.154 4.340 0.005 0.000 0.278 90 L C -1.031 175.845 176.870 0.010 0.000 0.996 90 L CA -0.083 54.751 54.840 -0.011 0.000 0.825 90 L CB 1.818 43.859 42.059 -0.029 0.000 1.243 90 L HN 0.500 nan 8.230 nan 0.000 0.412 91 V N 5.348 125.246 119.914 -0.027 0.000 2.293 91 V HA 0.397 4.520 4.120 0.005 0.000 0.275 91 V C -0.031 176.033 176.094 -0.050 0.000 1.021 91 V CA -0.621 61.676 62.300 -0.005 0.000 0.815 91 V CB 0.845 32.642 31.823 -0.044 0.000 1.025 91 V HN 0.713 nan 8.190 nan 0.000 0.448 92 N N 3.942 122.573 118.700 -0.114 0.000 2.739 92 N HA 0.053 4.796 4.740 0.005 0.000 0.266 92 N C 0.918 176.431 175.510 0.005 0.000 1.168 92 N CA 0.182 53.175 53.050 -0.096 0.000 1.055 92 N CB 0.430 38.785 38.487 -0.221 0.000 1.393 92 N HN 0.762 nan 8.380 nan 0.000 0.514 93 N N 1.009 119.718 118.700 0.015 0.000 2.454 93 N HA 0.043 4.786 4.740 0.005 0.000 0.177 93 N C 0.236 175.773 175.510 0.046 0.000 1.049 93 N CA -0.155 52.919 53.050 0.041 0.000 0.887 93 N CB 0.229 38.730 38.487 0.024 0.000 1.095 93 N HN 0.312 nan 8.380 nan 0.000 0.446 94 A N -0.094 122.744 122.820 0.029 0.000 2.584 94 A HA 0.471 4.794 4.320 0.005 0.000 0.239 94 A C 0.571 178.177 177.584 0.036 0.000 1.043 94 A CA 0.805 52.859 52.037 0.027 0.000 0.756 94 A CB -0.714 18.294 19.000 0.012 0.000 0.963 94 A HN 0.495 nan 8.150 nan 0.000 0.511 95 G N 0.006 108.832 108.800 0.043 0.000 2.632 95 G HA2 0.678 4.640 3.960 0.005 0.000 0.292 95 G HA3 0.678 4.640 3.960 0.005 0.000 0.292 95 G C -0.882 174.059 174.900 0.069 0.000 1.465 95 G CA 0.144 45.275 45.100 0.053 0.000 0.824 95 G HN 2.038 nan 8.290 nan 0.000 0.509 96 V N -1.957 117.999 119.914 0.070 0.000 3.102 96 V HA 1.060 5.183 4.120 0.005 0.000 0.312 96 V C 0.089 176.269 176.094 0.142 0.000 1.135 96 V CA -0.491 61.871 62.300 0.103 0.000 1.022 96 V CB 1.788 33.655 31.823 0.073 0.000 1.056 96 V HN 1.896 nan 8.190 nan 0.000 0.436 97 G N 1.398 110.240 108.800 0.069 0.000 2.732 97 G HA2 0.687 4.650 3.960 0.005 0.000 0.295 97 G HA3 0.687 4.650 3.960 0.005 0.000 0.295 97 G C -1.264 173.411 174.900 -0.374 0.000 1.456 97 G CA -0.862 44.100 45.100 -0.229 0.000 1.050 97 G HN 0.596 nan 8.290 nan 0.000 0.525 98 R N 1.643 121.784 120.500 -0.598 0.000 2.409 98 R HA 0.520 4.863 4.340 0.005 0.000 0.313 98 R C -1.342 174.590 176.300 -0.614 0.000 0.953 98 R CA -0.611 55.273 56.100 -0.359 0.000 0.849 98 R CB 1.325 31.548 30.300 -0.129 0.000 1.171 98 R HN 0.427 nan 8.270 nan 0.000 0.458 99 F N -0.017 119.893 119.950 -0.067 0.000 2.556 99 F HA 0.822 5.351 4.527 0.003 0.000 0.327 99 F C 0.936 176.703 175.800 -0.055 0.000 1.059 99 F CA -0.637 57.332 58.000 -0.052 0.000 0.953 99 F CB 2.612 41.551 39.000 -0.101 0.000 1.227 99 F HN 0.610 nan 8.300 nan 0.000 0.478 100 G N -0.085 108.769 108.800 0.091 0.000 2.328 100 G HA2 0.512 4.475 3.960 0.005 0.000 0.299 100 G HA3 0.512 4.475 3.960 0.005 0.000 0.299 100 G C -1.807 172.814 174.900 -0.464 0.000 1.435 100 G CA -0.475 44.494 45.100 -0.218 0.000 0.865 100 G HN 0.846 nan 8.290 nan 0.000 0.601 101 A N -0.082 122.324 122.820 -0.690 0.000 2.520 101 A HA 0.491 4.813 4.320 0.005 0.000 0.235 101 A C 1.814 179.323 177.584 -0.125 0.000 1.065 101 A CA 0.633 52.434 52.037 -0.393 0.000 0.764 101 A CB 0.387 19.262 19.000 -0.207 0.000 1.002 101 A HN 1.969 nan 8.150 nan 0.000 0.502 102 L N 2.977 124.187 121.223 -0.021 0.000 2.034 102 L HA -0.253 4.090 4.340 0.005 0.000 0.217 102 L C 2.654 179.521 176.870 -0.006 0.000 1.077 102 L CA 3.282 58.127 54.840 0.008 0.000 0.769 102 L CB -0.814 41.263 42.059 0.030 0.000 0.890 102 L HN 0.904 nan 8.230 nan 0.000 0.435 103 S N -2.224 113.469 115.700 -0.011 0.000 2.474 103 S HA -0.099 4.374 4.470 0.005 0.000 0.235 103 S C 1.423 176.012 174.600 -0.018 0.000 0.997 103 S CA 0.940 59.133 58.200 -0.011 0.000 0.949 103 S CB -0.589 62.608 63.200 -0.006 0.000 0.766 103 S HN 0.576 nan 8.310 nan 0.000 0.517 104 D N 1.027 121.406 120.400 -0.035 0.000 2.354 104 D HA 0.261 4.904 4.640 0.005 0.000 0.209 104 D C 0.330 176.616 176.300 -0.024 0.000 1.015 104 D CA 0.047 54.026 54.000 -0.035 0.000 0.867 104 D CB 0.018 40.784 40.800 -0.057 0.000 0.933 104 D HN 0.416 nan 8.370 nan 0.000 0.520 105 L N 1.517 122.730 121.223 -0.015 0.000 2.416 105 L HA 0.147 4.490 4.340 0.005 0.000 0.272 105 L C 1.190 178.072 176.870 0.019 0.000 1.161 105 L CA -0.010 54.833 54.840 0.006 0.000 0.845 105 L CB 0.786 42.859 42.059 0.024 0.000 1.119 105 L HN -0.047 nan 8.230 nan 0.000 0.464 106 T N -2.202 112.370 114.554 0.030 0.000 2.937 106 T HA 0.191 4.544 4.350 0.005 0.000 0.283 106 T C 0.773 175.515 174.700 0.070 0.000 1.012 106 T CA -0.731 61.389 62.100 0.033 0.000 0.997 106 T CB 1.709 70.589 68.868 0.020 0.000 1.136 106 T HN 0.715 nan 8.240 nan 0.000 0.551 107 E N -0.184 120.045 120.200 0.049 0.000 2.110 107 E HA -0.214 4.139 4.350 0.005 0.000 0.193 107 E C 1.828 178.509 176.600 0.135 0.000 0.988 107 E CA 1.058 57.498 56.400 0.067 0.000 0.804 107 E CB -0.035 29.676 29.700 0.018 0.000 0.745 107 E HN 0.735 nan 8.360 nan 0.000 0.458 108 E N 0.672 120.928 120.200 0.094 0.000 2.106 108 E HA -0.200 4.153 4.350 0.005 0.000 0.192 108 E C 1.458 178.136 176.600 0.130 0.000 0.984 108 E CA 1.160 57.621 56.400 0.101 0.000 0.806 108 E CB -0.043 29.683 29.700 0.044 0.000 0.750 108 E HN 0.338 nan 8.360 nan 0.000 0.458 109 D N -0.101 120.362 120.400 0.104 0.000 2.117 109 D HA -0.157 4.486 4.640 0.005 0.000 0.197 109 D C 1.757 178.135 176.300 0.129 0.000 0.987 109 D CA 0.756 54.810 54.000 0.091 0.000 0.829 109 D CB -0.455 40.375 40.800 0.051 0.000 0.961 109 D HN 0.203 nan 8.370 nan 0.000 0.460 110 F N 2.005 121.972 119.950 0.029 0.000 2.084 110 F HA -0.170 4.359 4.527 0.004 0.000 0.296 110 F C 1.902 177.724 175.800 0.037 0.000 1.111 110 F CA 1.385 59.398 58.000 0.021 0.000 1.224 110 F CB -0.073 38.931 39.000 0.007 0.000 0.991 110 F HN -0.214 nan 8.300 nan 0.000 0.471 111 D N -0.785 119.811 120.400 0.327 0.000 2.123 111 D HA -0.251 4.392 4.640 0.005 0.000 0.196 111 D C 2.034 178.386 176.300 0.088 0.000 0.992 111 D CA 1.635 55.762 54.000 0.212 0.000 0.833 111 D CB -0.882 40.045 40.800 0.211 0.000 0.954 111 D HN 0.414 nan 8.370 nan 0.000 0.455 112 Y N 1.628 121.930 120.300 0.003 0.000 2.181 112 Y HA -0.218 4.335 4.550 0.006 0.000 0.288 112 Y C 2.381 178.245 175.900 -0.059 0.000 1.146 112 Y CA 1.713 59.802 58.100 -0.019 0.000 1.164 112 Y CB -0.381 38.071 38.460 -0.014 0.000 0.982 112 Y HN -0.105 nan 8.280 nan 0.000 0.515 113 T N 0.516 115.038 114.554 -0.053 0.000 2.701 113 T HA -0.162 4.191 4.350 0.005 0.000 0.263 113 T C 1.853 176.407 174.700 -0.243 0.000 1.040 113 T CA 1.758 63.760 62.100 -0.163 0.000 1.147 113 T CB -0.194 68.571 68.868 -0.171 0.000 0.865 113 T HN 0.221 nan 8.240 nan 0.000 0.426 114 M N 1.599 121.009 119.600 -0.316 0.000 2.229 114 M HA 0.032 4.514 4.480 0.005 0.000 0.264 114 M C 1.894 178.110 176.300 -0.141 0.000 1.063 114 M CA 1.040 56.174 55.300 -0.277 0.000 1.114 114 M CB -1.609 30.751 32.600 -0.401 0.000 1.387 114 M HN 0.332 nan 8.290 nan 0.000 0.420 115 N N -0.525 118.102 118.700 -0.122 0.000 2.205 115 N HA -0.128 4.615 4.740 0.005 0.000 0.186 115 N C 1.366 176.829 175.510 -0.079 0.000 1.015 115 N CA 1.638 54.648 53.050 -0.067 0.000 0.862 115 N CB 0.084 38.530 38.487 -0.068 0.000 0.986 115 N HN 0.359 nan 8.380 nan 0.000 0.429 116 T N -0.186 114.272 114.554 -0.160 0.000 2.980 116 T HA 0.065 4.418 4.350 0.005 0.000 0.239 116 T C 1.408 176.070 174.700 -0.063 0.000 1.011 116 T CA 0.391 62.416 62.100 -0.125 0.000 1.171 116 T CB -0.202 68.537 68.868 -0.215 0.000 0.873 116 T HN 0.236 nan 8.240 nan 0.000 0.431 117 N N 0.907 119.554 118.700 -0.089 0.000 2.149 117 N HA -0.009 4.733 4.740 0.005 0.000 0.188 117 N C 1.637 177.132 175.510 -0.024 0.000 1.019 117 N CA 1.005 54.022 53.050 -0.055 0.000 0.857 117 N CB -0.022 38.405 38.487 -0.099 0.000 0.997 117 N HN 0.262 nan 8.380 nan 0.000 0.426 118 L N 0.078 121.278 121.223 -0.038 0.000 2.435 118 L HA 0.078 4.421 4.340 0.005 0.000 0.195 118 L C 2.319 179.223 176.870 0.057 0.000 1.072 118 L CA 0.260 55.094 54.840 -0.009 0.000 0.833 118 L CB -0.268 41.755 42.059 -0.061 0.000 1.081 118 L HN -0.041 nan 8.230 nan 0.000 0.485 119 K N 0.682 121.126 120.400 0.073 0.000 1.985 119 K HA -0.118 4.205 4.320 0.005 0.000 0.210 119 K C 1.978 178.756 176.600 0.297 0.000 1.047 119 K CA 1.636 58.048 56.287 0.208 0.000 0.932 119 K CB -0.390 32.232 32.500 0.203 0.000 0.716 119 K HN 0.270 nan 8.250 nan 0.000 0.439 120 G N -0.121 108.786 108.800 0.180 0.000 2.446 120 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 120 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 120 G C 1.442 176.430 174.900 0.147 0.000 1.168 120 G CA 1.509 46.707 45.100 0.163 0.000 0.771 120 G HN 0.361 nan 8.290 nan 0.000 0.551 121 T N 0.755 115.379 114.554 0.116 0.000 2.720 121 T HA -0.153 4.199 4.350 0.005 0.000 0.268 121 T C 1.921 176.692 174.700 0.118 0.000 1.037 121 T CA 1.285 63.455 62.100 0.117 0.000 1.144 121 T CB -0.299 68.654 68.868 0.141 0.000 0.864 121 T HN 0.250 nan 8.240 nan 0.000 0.444 122 F N 1.275 121.196 119.950 -0.048 0.000 2.075 122 F HA -0.040 4.490 4.527 0.005 0.000 0.297 122 F C 1.725 177.371 175.800 -0.256 0.000 1.113 122 F CA 1.136 59.012 58.000 -0.207 0.000 1.218 122 F CB -0.576 38.165 39.000 -0.432 0.000 0.984 122 F HN 0.086 nan 8.300 nan 0.000 0.472 123 F N -0.231 119.703 119.950 -0.026 0.000 2.293 123 F HA -0.110 4.420 4.527 0.004 0.000 0.300 123 F C 2.108 177.828 175.800 -0.132 0.000 1.086 123 F CA 0.962 58.881 58.000 -0.134 0.000 1.375 123 F CB -1.009 38.022 39.000 0.052 0.000 1.045 123 F HN 0.078 nan 8.300 nan 0.000 0.516 124 L N -0.409 120.852 121.223 0.063 0.000 2.109 124 L HA -0.113 4.230 4.340 0.005 0.000 0.207 124 L C 2.221 179.071 176.870 -0.033 0.000 1.086 124 L CA 1.935 56.791 54.840 0.028 0.000 0.760 124 L CB -1.223 40.853 42.059 0.030 0.000 0.910 124 L HN 0.032 nan 8.230 nan 0.000 0.437 125 T N -0.787 113.715 114.554 -0.087 0.000 2.746 125 T HA -0.242 4.111 4.350 0.005 0.000 0.267 125 T C 1.726 176.350 174.700 -0.127 0.000 1.039 125 T CA 1.653 63.702 62.100 -0.084 0.000 1.142 125 T CB -0.172 68.677 68.868 -0.032 0.000 0.866 125 T HN 0.485 nan 8.240 nan 0.000 0.444 126 Q N 0.642 120.238 119.800 -0.340 0.000 2.061 126 Q HA -0.161 4.182 4.340 0.005 0.000 0.204 126 Q C 2.488 178.441 176.000 -0.078 0.000 0.984 126 Q CA 1.738 57.347 55.803 -0.323 0.000 0.846 126 Q CB -0.308 28.109 28.738 -0.535 0.000 0.902 126 Q HN 0.537 nan 8.270 nan 0.000 0.421 127 A N 0.709 123.506 122.820 -0.039 0.000 1.858 127 A HA -0.139 4.184 4.320 0.005 0.000 0.216 127 A C 2.064 179.657 177.584 0.015 0.000 1.190 127 A CA 1.337 53.380 52.037 0.009 0.000 0.617 127 A CB -0.718 18.299 19.000 0.028 0.000 0.827 127 A HN 0.455 nan 8.150 nan 0.000 0.443 128 L N -2.112 119.125 121.223 0.022 0.000 2.217 128 L HA -0.060 4.283 4.340 0.005 0.000 0.211 128 L C 2.413 179.310 176.870 0.045 0.000 1.107 128 L CA 0.951 55.808 54.840 0.028 0.000 0.783 128 L CB -0.436 41.638 42.059 0.025 0.000 0.919 128 L HN 0.494 nan 8.230 nan 0.000 0.442 129 F N 1.229 121.142 119.950 -0.061 0.000 2.234 129 F HA -0.152 4.377 4.527 0.005 0.000 0.299 129 F C 2.399 178.166 175.800 -0.054 0.000 1.087 129 F CA 0.903 58.869 58.000 -0.057 0.000 1.340 129 F CB -0.192 38.754 39.000 -0.091 0.000 1.031 129 F HN -0.005 nan 8.300 nan 0.000 0.500 130 A N 0.699 123.458 122.820 -0.101 0.000 1.940 130 A HA -0.164 4.159 4.320 0.005 0.000 0.219 130 A C 2.245 179.709 177.584 -0.201 0.000 1.176 130 A CA 1.656 53.598 52.037 -0.158 0.000 0.631 130 A CB -1.037 17.938 19.000 -0.041 0.000 0.814 130 A HN 0.410 nan 8.150 nan 0.000 0.446 131 L N -0.905 120.238 121.223 -0.134 0.000 2.027 131 L HA -0.143 4.200 4.340 0.005 0.000 0.206 131 L C 2.729 179.515 176.870 -0.141 0.000 1.074 131 L CA 2.086 56.871 54.840 -0.092 0.000 0.745 131 L CB -1.227 40.815 42.059 -0.029 0.000 0.898 131 L HN 0.486 nan 8.230 nan 0.000 0.433 132 M N -0.947 118.527 119.600 -0.209 0.000 2.159 132 M HA -0.246 4.237 4.480 0.005 0.000 0.263 132 M C 2.058 178.139 176.300 -0.364 0.000 1.063 132 M CA 1.508 56.674 55.300 -0.223 0.000 1.110 132 M CB -0.466 32.026 32.600 -0.181 0.000 1.374 132 M HN 0.231 nan 8.290 nan 0.000 0.411 133 E N 0.664 120.470 120.200 -0.656 0.000 2.118 133 E HA -0.202 4.150 4.350 0.005 0.000 0.195 133 E C 2.085 178.472 176.600 -0.356 0.000 0.992 133 E CA 1.228 57.249 56.400 -0.632 0.000 0.804 133 E CB 0.145 29.425 29.700 -0.700 0.000 0.741 133 E HN 0.450 nan 8.360 nan 0.000 0.458 134 R N -0.169 120.218 120.500 -0.189 0.000 2.090 134 R HA -0.100 4.243 4.340 0.005 0.000 0.228 134 R C 2.414 178.775 176.300 0.102 0.000 1.110 134 R CA 1.419 57.509 56.100 -0.015 0.000 0.973 134 R CB -0.138 30.150 30.300 -0.020 0.000 0.869 134 R HN 0.309 nan 8.270 nan 0.000 0.440 135 Q N -0.456 119.358 119.800 0.024 0.000 2.297 135 Q HA -0.064 4.278 4.340 0.005 0.000 0.204 135 Q C -0.290 175.797 176.000 0.146 0.000 0.962 135 Q CA 0.577 56.414 55.803 0.055 0.000 0.879 135 Q CB 0.010 28.750 28.738 0.005 0.000 0.947 135 Q HN 0.392 nan 8.270 nan 0.000 0.462 136 H N -0.007 119.022 119.070 -0.068 0.000 2.839 136 H HA -0.134 4.425 4.556 0.005 0.000 0.298 136 H C -0.971 174.338 175.328 -0.031 0.000 1.224 136 H CA 0.842 56.862 56.048 -0.046 0.000 1.144 136 H CB -1.643 28.100 29.762 -0.032 0.000 1.372 136 H HN 0.375 nan 8.280 nan 0.000 0.408 137 S N -1.702 114.012 115.700 0.024 0.000 2.558 137 S HA 0.745 5.218 4.470 0.005 0.000 0.277 137 S C -0.027 174.599 174.600 0.044 0.000 1.143 137 S CA -0.140 58.081 58.200 0.034 0.000 0.865 137 S CB 2.268 65.486 63.200 0.031 0.000 1.102 137 S HN 1.278 nan 8.310 nan 0.000 0.454 138 G N 0.759 109.614 108.800 0.093 0.000 2.350 138 G HA2 0.414 4.377 3.960 0.005 0.000 0.305 138 G HA3 0.414 4.377 3.960 0.005 0.000 0.305 138 G C -1.940 173.091 174.900 0.220 0.000 1.479 138 G CA -0.825 44.373 45.100 0.163 0.000 0.949 138 G HN 1.247 nan 8.290 nan 0.000 0.651 139 H N -0.033 119.159 119.070 0.203 0.000 2.877 139 H HA 0.635 5.193 4.556 0.005 0.000 0.347 139 H C -0.805 174.598 175.328 0.124 0.000 1.042 139 H CA -1.084 55.067 56.048 0.172 0.000 1.276 139 H CB 1.227 31.205 29.762 0.360 0.000 1.681 139 H HN 0.404 nan 8.280 nan 0.000 0.521 140 I N 5.737 126.493 120.570 0.309 0.000 2.406 140 I HA 0.205 4.378 4.170 0.005 0.000 0.290 140 I C -0.840 175.270 176.117 -0.013 0.000 0.999 140 I CA -0.441 60.915 61.300 0.093 0.000 1.124 140 I CB 0.857 38.853 38.000 -0.007 0.000 1.289 140 I HN 0.491 nan 8.210 nan 0.000 0.441 141 F N 5.765 125.665 119.950 -0.084 0.000 2.443 141 F HA 0.527 5.056 4.527 0.004 0.000 0.335 141 F C -0.235 175.441 175.800 -0.207 0.000 1.104 141 F CA -0.441 57.547 58.000 -0.020 0.000 1.013 141 F CB 1.437 40.422 39.000 -0.025 0.000 1.136 141 F HN 0.157 nan 8.300 nan 0.000 0.470 142 F N 4.117 124.198 119.950 0.218 0.000 2.477 142 F HA 0.436 4.966 4.527 0.004 0.000 0.335 142 F C -0.370 175.510 175.800 0.134 0.000 1.130 142 F CA -0.914 57.167 58.000 0.135 0.000 0.948 142 F CB 1.240 40.281 39.000 0.070 0.000 1.154 142 F HN 0.098 nan 8.300 nan 0.000 0.439 143 I N 4.100 124.822 120.570 0.254 0.000 2.269 143 I HA 0.122 4.295 4.170 0.005 0.000 0.293 143 I C 0.985 177.204 176.117 0.170 0.000 1.106 143 I CA -0.035 61.379 61.300 0.188 0.000 1.248 143 I CB -0.029 38.051 38.000 0.133 0.000 1.444 143 I HN 0.725 nan 8.210 nan 0.000 0.497 144 T N 2.243 116.888 114.554 0.151 0.000 3.074 144 T HA 0.414 4.767 4.350 0.005 0.000 0.181 144 T C 0.628 175.383 174.700 0.093 0.000 0.714 144 T CA -0.058 62.095 62.100 0.088 0.000 2.341 144 T CB 0.880 69.768 68.868 0.033 0.000 2.346 144 T HN 0.496 nan 8.240 nan 0.000 0.391 145 S N -1.460 114.291 115.700 0.084 0.000 2.707 145 S HA 0.227 4.700 4.470 0.005 0.000 0.270 145 S C 0.643 175.322 174.600 0.132 0.000 1.031 145 S CA -0.152 58.134 58.200 0.143 0.000 0.866 145 S CB 0.677 64.004 63.200 0.213 0.000 1.114 145 S HN 1.255 nan 8.310 nan 0.000 0.465 146 V N 1.188 121.217 119.914 0.192 0.000 2.913 146 V HA 0.260 4.382 4.120 0.005 0.000 0.260 146 V C 2.166 178.427 176.094 0.278 0.000 1.098 146 V CA 1.976 64.397 62.300 0.202 0.000 1.121 146 V CB -1.427 30.553 31.823 0.262 0.000 0.714 146 V HN 1.223 nan 8.190 nan 0.000 0.487 147 A N 0.188 123.236 122.820 0.380 0.000 2.239 147 A HA 0.490 4.812 4.320 0.005 0.000 0.209 147 A C 2.172 179.927 177.584 0.284 0.000 1.171 147 A CA 1.116 53.459 52.037 0.510 0.000 0.768 147 A CB -0.548 18.819 19.000 0.612 0.000 0.790 147 A HN 0.880 nan 8.150 nan 0.000 0.478 148 A N -0.722 122.096 122.820 -0.003 0.000 2.178 148 A HA 0.190 4.513 4.320 0.005 0.000 0.211 148 A C 1.853 178.790 177.584 -1.078 0.000 1.157 148 A CA 1.656 53.489 52.037 -0.340 0.000 0.780 148 A CB -0.266 18.606 19.000 -0.213 0.000 0.828 148 A HN 0.714 nan 8.150 nan 0.000 0.476 149 T N -4.268 109.904 114.554 -0.637 0.000 3.041 149 T HA 0.329 4.682 4.350 0.005 0.000 0.276 149 T C 0.137 174.762 174.700 -0.125 0.000 0.948 149 T CA -0.010 61.731 62.100 -0.599 0.000 0.885 149 T CB -0.029 68.673 68.868 -0.276 0.000 1.175 149 T HN 0.272 nan 8.240 nan 0.000 0.529 150 K N 0.850 121.300 120.400 0.084 0.000 2.464 150 K HA 0.777 5.100 4.320 0.005 0.000 0.253 150 K C -1.359 175.314 176.600 0.122 0.000 0.933 150 K CA -0.777 55.560 56.287 0.084 0.000 0.801 150 K CB 2.255 34.711 32.500 -0.073 0.000 1.271 150 K HN 0.179 nan 8.250 nan 0.000 0.430 151 A N 2.885 125.671 122.820 -0.058 0.000 2.282 151 A HA 0.792 5.115 4.320 0.005 0.000 0.319 151 A C -1.323 176.022 177.584 -0.398 0.000 1.121 151 A CA -0.547 51.464 52.037 -0.044 0.000 0.836 151 A CB 0.282 19.271 19.000 -0.019 0.000 1.146 151 A HN 0.557 nan 8.150 nan 0.000 0.494 152 F N -0.453 119.600 119.950 0.171 0.000 2.578 152 F HA 0.511 5.041 4.527 0.004 0.000 0.311 152 F C 1.246 177.136 175.800 0.150 0.000 1.094 152 F CA -0.739 57.351 58.000 0.148 0.000 0.923 152 F CB 2.183 41.284 39.000 0.169 0.000 1.230 152 F HN 0.829 nan 8.300 nan 0.000 0.450 153 R N 0.605 121.271 120.500 0.277 0.000 2.134 153 R HA -0.190 4.153 4.340 0.005 0.000 0.248 153 R C 0.892 177.421 176.300 0.382 0.000 1.143 153 R CA 2.117 58.363 56.100 0.243 0.000 0.957 153 R CB -0.308 30.084 30.300 0.154 0.000 0.867 153 R HN 0.771 nan 8.270 nan 0.000 0.441 154 H N -1.423 117.771 119.070 0.207 0.000 2.524 154 H HA 0.164 4.723 4.556 0.004 0.000 0.280 154 H C 0.138 175.646 175.328 0.300 0.000 1.018 154 H CA -0.284 55.888 56.048 0.205 0.000 1.165 154 H CB 0.633 30.496 29.762 0.168 0.000 1.411 154 H HN 0.129 nan 8.280 nan 0.000 0.569 155 S N 0.139 116.106 115.700 0.445 0.000 2.562 155 S HA -0.020 4.453 4.470 0.005 0.000 0.246 155 S C 1.769 176.537 174.600 0.281 0.000 1.056 155 S CA -0.115 58.351 58.200 0.443 0.000 1.042 155 S CB 0.420 63.996 63.200 0.627 0.000 0.822 155 S HN 0.466 nan 8.310 nan 0.000 0.465 156 S N 2.185 117.995 115.700 0.184 0.000 2.353 156 S HA -0.106 4.367 4.470 0.005 0.000 0.222 156 S C 1.646 176.288 174.600 0.071 0.000 1.035 156 S CA 0.986 59.247 58.200 0.102 0.000 1.025 156 S CB -0.565 62.681 63.200 0.078 0.000 0.902 156 S HN 0.563 nan 8.310 nan 0.000 0.440 157 I N -0.204 120.404 120.570 0.063 0.000 2.353 157 I HA -0.060 4.113 4.170 0.005 0.000 0.248 157 I C 2.571 178.675 176.117 -0.022 0.000 1.119 157 I CA 1.378 62.686 61.300 0.012 0.000 1.417 157 I CB -0.421 37.578 38.000 -0.002 0.000 1.078 157 I HN 0.263 nan 8.210 nan 0.000 0.421 158 Y N 1.184 121.394 120.300 -0.149 0.000 2.181 158 Y HA -0.306 4.247 4.550 0.005 0.000 0.288 158 Y C 2.710 178.627 175.900 0.028 0.000 1.146 158 Y CA 1.440 59.453 58.100 -0.146 0.000 1.164 158 Y CB -0.497 37.819 38.460 -0.241 0.000 0.982 158 Y HN 0.174 nan 8.280 nan 0.000 0.515 159 C N 0.164 119.552 119.300 0.147 0.000 2.425 159 C HA -0.206 4.256 4.460 0.005 0.000 0.277 159 C C 2.801 177.810 174.990 0.032 0.000 1.280 159 C CA 1.315 60.422 59.018 0.149 0.000 1.744 159 C CB -1.252 26.584 27.740 0.159 0.000 1.989 159 C HN 0.611 nan 8.230 nan 0.000 0.491 160 M N 1.341 120.906 119.600 -0.059 0.000 2.108 160 M HA -0.157 4.326 4.480 0.005 0.000 0.261 160 M C 2.492 178.763 176.300 -0.048 0.000 1.066 160 M CA 2.265 57.520 55.300 -0.074 0.000 1.107 160 M CB -0.616 31.957 32.600 -0.045 0.000 1.356 160 M HN 0.631 nan 8.290 nan 0.000 0.406 161 S N -0.032 115.598 115.700 -0.118 0.000 2.387 161 S HA -0.069 4.404 4.470 0.005 0.000 0.226 161 S C 1.930 176.452 174.600 -0.129 0.000 1.026 161 S CA 0.689 58.796 58.200 -0.155 0.000 0.972 161 S CB -0.131 62.935 63.200 -0.223 0.000 0.814 161 S HN 0.297 nan 8.310 nan 0.000 0.477 162 K N 0.342 120.648 120.400 -0.156 0.000 2.116 162 K HA 0.197 4.520 4.320 0.005 0.000 0.203 162 K C 1.688 178.301 176.600 0.022 0.000 1.052 162 K CA 0.625 56.839 56.287 -0.121 0.000 0.952 162 K CB -0.697 31.663 32.500 -0.233 0.000 0.729 162 K HN 0.438 nan 8.250 nan 0.000 0.446 163 F N 1.287 121.177 119.950 -0.099 0.000 2.134 163 F HA -0.109 4.421 4.527 0.005 0.000 0.299 163 F C 2.449 178.201 175.800 -0.079 0.000 1.097 163 F CA 1.567 59.529 58.000 -0.064 0.000 1.264 163 F CB -1.024 37.952 39.000 -0.041 0.000 1.001 163 F HN 0.142 nan 8.300 nan 0.000 0.479 164 G N -0.930 107.938 108.800 0.112 0.000 2.440 164 G HA2 -0.262 3.701 3.960 0.005 0.000 0.218 164 G HA3 -0.262 3.701 3.960 0.005 0.000 0.218 164 G C 1.546 176.423 174.900 -0.039 0.000 1.154 164 G CA 0.696 45.804 45.100 0.013 0.000 0.767 164 G HN 0.347 nan 8.290 nan 0.000 0.552 165 Q N -0.493 119.276 119.800 -0.052 0.000 2.124 165 Q HA -0.071 4.272 4.340 0.005 0.000 0.202 165 Q C 2.631 178.530 176.000 -0.168 0.000 0.977 165 Q CA 1.032 56.786 55.803 -0.082 0.000 0.850 165 Q CB -0.165 28.550 28.738 -0.038 0.000 0.901 165 Q HN 0.459 nan 8.270 nan 0.000 0.429 166 R N 0.240 120.654 120.500 -0.143 0.000 2.120 166 R HA -0.126 4.217 4.340 0.005 0.000 0.234 166 R C 2.207 178.405 176.300 -0.170 0.000 1.123 166 R CA 1.307 57.299 56.100 -0.181 0.000 0.975 166 R CB -0.371 29.820 30.300 -0.182 0.000 0.866 166 R HN 0.316 nan 8.270 nan 0.000 0.446 167 G N 1.226 109.958 108.800 -0.114 0.000 2.418 167 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 167 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 167 G C 1.264 176.091 174.900 -0.122 0.000 1.158 167 G CA 0.702 45.748 45.100 -0.090 0.000 0.771 167 G HN 0.319 nan 8.290 nan 0.000 0.545 168 L N 0.843 121.973 121.223 -0.155 0.000 2.027 168 L HA 0.037 4.379 4.340 0.005 0.000 0.206 168 L C 2.920 179.593 176.870 -0.328 0.000 1.074 168 L CA 1.382 56.121 54.840 -0.169 0.000 0.745 168 L CB -0.645 41.345 42.059 -0.116 0.000 0.898 168 L HN 0.075 nan 8.230 nan 0.000 0.433 169 V N 0.147 119.738 119.914 -0.538 0.000 2.282 169 V HA -0.294 3.829 4.120 0.005 0.000 0.249 169 V C 2.698 178.612 176.094 -0.301 0.000 1.057 169 V CA 2.046 63.958 62.300 -0.646 0.000 1.032 169 V CB -0.781 30.697 31.823 -0.574 0.000 0.645 169 V HN 0.480 nan 8.190 nan 0.000 0.447 170 E N -0.010 120.066 120.200 -0.206 0.000 2.153 170 E HA -0.156 4.197 4.350 0.005 0.000 0.194 170 E C 2.308 178.857 176.600 -0.086 0.000 0.988 170 E CA 1.752 58.079 56.400 -0.123 0.000 0.811 170 E CB -0.553 29.088 29.700 -0.098 0.000 0.746 170 E HN 0.646 nan 8.360 nan 0.000 0.466 171 T N 1.307 115.815 114.554 -0.076 0.000 2.812 171 T HA -0.068 4.285 4.350 0.005 0.000 0.264 171 T C 1.820 176.540 174.700 0.034 0.000 1.042 171 T CA 0.839 62.938 62.100 -0.002 0.000 1.140 171 T CB -0.026 68.863 68.868 0.035 0.000 0.870 171 T HN 0.044 nan 8.240 nan 0.000 0.445 172 M N 1.312 120.870 119.600 -0.070 0.000 2.213 172 M HA 0.009 4.492 4.480 0.005 0.000 0.263 172 M C 2.184 178.442 176.300 -0.070 0.000 1.062 172 M CA 1.277 56.496 55.300 -0.134 0.000 1.105 172 M CB -1.051 31.445 32.600 -0.173 0.000 1.385 172 M HN 0.233 nan 8.290 nan 0.000 0.417 173 R N 0.035 120.503 120.500 -0.053 0.000 2.096 173 R HA -0.084 4.259 4.340 0.005 0.000 0.235 173 R C 2.261 178.550 176.300 -0.017 0.000 1.127 173 R CA 1.057 57.139 56.100 -0.030 0.000 0.968 173 R CB -0.543 29.731 30.300 -0.043 0.000 0.861 173 R HN 0.373 nan 8.270 nan 0.000 0.440 174 L N -0.799 120.404 121.223 -0.032 0.000 2.046 174 L HA -0.207 4.136 4.340 0.005 0.000 0.208 174 L C 2.117 178.922 176.870 -0.109 0.000 1.077 174 L CA 1.519 56.304 54.840 -0.092 0.000 0.747 174 L CB -0.558 41.407 42.059 -0.158 0.000 0.896 174 L HN 0.162 nan 8.230 nan 0.000 0.432 175 Y N -0.208 120.051 120.300 -0.069 0.000 2.220 175 Y HA -0.114 4.439 4.550 0.005 0.000 0.291 175 Y C 2.685 178.659 175.900 0.124 0.000 1.129 175 Y CA 1.052 59.152 58.100 0.000 0.000 1.161 175 Y CB -0.531 37.839 38.460 -0.151 0.000 0.997 175 Y HN 0.087 nan 8.280 nan 0.000 0.522 176 A N 0.386 123.334 122.820 0.214 0.000 1.940 176 A HA -0.227 4.096 4.320 0.005 0.000 0.219 176 A C 2.146 179.812 177.584 0.136 0.000 1.176 176 A CA 1.763 53.947 52.037 0.245 0.000 0.631 176 A CB -0.596 18.489 19.000 0.141 0.000 0.814 176 A HN 0.408 nan 8.150 nan 0.000 0.446 177 R N -0.432 120.109 120.500 0.068 0.000 2.193 177 R HA -0.046 4.297 4.340 0.005 0.000 0.229 177 R C 1.570 177.891 176.300 0.035 0.000 1.110 177 R CA 1.337 57.456 56.100 0.032 0.000 0.988 177 R CB -0.115 30.188 30.300 0.004 0.000 0.871 177 R HN 0.488 nan 8.270 nan 0.000 0.458 178 K N -0.484 119.947 120.400 0.051 0.000 2.426 178 K HA 0.039 4.362 4.320 0.005 0.000 0.193 178 K C 0.830 177.448 176.600 0.029 0.000 1.028 178 K CA 0.566 56.878 56.287 0.041 0.000 1.047 178 K CB 0.688 33.210 32.500 0.035 0.000 0.821 178 K HN 0.334 nan 8.250 nan 0.000 0.513 179 C N -1.106 118.202 119.300 0.013 0.000 3.245 179 C HA 0.353 4.816 4.460 0.005 0.000 0.254 179 C C 0.276 175.230 174.990 -0.060 0.000 1.931 179 C CA -1.036 57.906 59.018 -0.128 0.000 1.726 179 C CB -1.392 26.160 27.740 -0.315 0.000 3.348 179 C HN 0.611 nan 8.230 nan 0.000 0.458 180 N N 0.132 118.845 118.700 0.021 0.000 2.725 180 N HA -0.168 4.574 4.740 0.005 0.000 0.249 180 N C -0.655 174.865 175.510 0.017 0.000 1.103 180 N CA 0.639 53.706 53.050 0.027 0.000 0.707 180 N CB -0.514 38.006 38.487 0.056 0.000 1.043 180 N HN 0.588 nan 8.380 nan 0.000 0.553 181 V N 1.419 121.358 119.914 0.041 0.000 2.483 181 V HA 0.433 4.556 4.120 0.005 0.000 0.295 181 V C 0.591 176.686 176.094 0.001 0.000 1.035 181 V CA -0.503 61.836 62.300 0.064 0.000 0.896 181 V CB 1.733 33.682 31.823 0.210 0.000 0.986 181 V HN 0.127 nan 8.190 nan 0.000 0.447 182 R N 4.588 125.012 120.500 -0.126 0.000 2.368 182 R HA 0.617 4.960 4.340 0.005 0.000 0.302 182 R C -1.188 174.964 176.300 -0.247 0.000 1.002 182 R CA -0.695 55.202 56.100 -0.338 0.000 0.929 182 R CB 1.410 31.217 30.300 -0.821 0.000 1.073 182 R HN 0.435 nan 8.270 nan 0.000 0.464 183 I N 2.401 122.894 120.570 -0.129 0.000 2.418 183 I HA 0.251 4.424 4.170 0.005 0.000 0.287 183 I C -0.212 175.910 176.117 0.010 0.000 1.008 183 I CA -0.375 60.944 61.300 0.032 0.000 1.104 183 I CB 1.840 39.888 38.000 0.079 0.000 1.264 183 I HN 0.545 nan 8.210 nan 0.000 0.438 184 T N 4.260 118.830 114.554 0.027 0.000 2.824 184 T HA 0.271 4.624 4.350 0.005 0.000 0.282 184 T C -0.594 174.214 174.700 0.180 0.000 0.993 184 T CA -0.468 61.643 62.100 0.019 0.000 0.967 184 T CB 1.915 70.657 68.868 -0.209 0.000 0.960 184 T HN 0.398 nan 8.240 nan 0.000 0.441 185 D N 3.243 123.737 120.400 0.156 0.000 2.441 185 D HA 0.338 4.981 4.640 0.005 0.000 0.231 185 D C -0.579 175.816 176.300 0.159 0.000 1.073 185 D CA -0.456 53.645 54.000 0.168 0.000 0.850 185 D CB 0.994 41.828 40.800 0.057 0.000 1.062 185 D HN 0.180 nan 8.370 nan 0.000 0.524 186 V N 4.671 124.710 119.914 0.208 0.000 2.406 186 V HA 0.269 4.391 4.120 0.005 0.000 0.272 186 V C 0.198 176.372 176.094 0.133 0.000 1.043 186 V CA -0.422 61.981 62.300 0.172 0.000 0.915 186 V CB 1.213 33.153 31.823 0.196 0.000 0.988 186 V HN 0.419 nan 8.190 nan 0.000 0.466 187 Q N 6.576 126.438 119.800 0.104 0.000 2.523 187 Q HA 0.379 4.722 4.340 0.005 0.000 0.251 187 Q C -2.706 173.356 176.000 0.104 0.000 1.033 187 Q CA -1.545 54.315 55.803 0.095 0.000 0.746 187 Q CB 2.056 30.833 28.738 0.064 0.000 1.189 187 Q HN 0.517 nan 8.270 nan 0.000 0.508 188 P HA 0.263 nan 4.420 nan 0.000 0.285 188 P C -0.070 177.318 177.300 0.146 0.000 1.269 188 P CA -0.258 62.914 63.100 0.120 0.000 0.844 188 P CB 1.346 33.117 31.700 0.119 0.000 1.094 189 G N 0.308 109.185 108.800 0.129 0.000 2.574 189 G HA2 0.498 4.461 3.960 0.005 0.000 0.248 189 G HA3 0.498 4.461 3.960 0.005 0.000 0.248 189 G C -0.627 174.360 174.900 0.145 0.000 1.422 189 G CA -0.668 44.515 45.100 0.138 0.000 1.051 189 G HN 0.578 nan 8.290 nan 0.000 0.560 190 A N -1.049 121.841 122.820 0.117 0.000 2.561 190 A HA 0.444 4.767 4.320 0.005 0.000 0.251 190 A C -0.211 177.379 177.584 0.010 0.000 1.062 190 A CA 0.212 52.308 52.037 0.098 0.000 0.761 190 A CB -0.272 18.625 19.000 -0.172 0.000 0.986 190 A HN 0.787 nan 8.150 nan 0.000 0.510 191 V N 4.114 124.097 119.914 0.114 0.000 2.487 191 V HA 0.164 4.286 4.120 0.005 0.000 0.298 191 V C -0.515 175.612 176.094 0.054 0.000 1.028 191 V CA -0.605 61.741 62.300 0.076 0.000 0.860 191 V CB 1.481 33.383 31.823 0.132 0.000 0.991 191 V HN 0.765 nan 8.190 nan 0.000 0.427 192 Y N 5.506 125.714 120.300 -0.154 0.000 2.730 192 Y HA 0.445 4.998 4.550 0.004 0.000 0.354 192 Y C 0.662 176.567 175.900 0.009 0.000 1.139 192 Y CA 0.197 58.205 58.100 -0.153 0.000 1.516 192 Y CB -0.051 38.317 38.460 -0.152 0.000 1.204 192 Y HN 0.877 nan 8.280 nan 0.000 0.520 193 T N 3.033 117.508 114.554 -0.131 0.000 2.812 193 T HA 0.408 4.761 4.350 0.005 0.000 0.294 193 T C -2.310 172.326 174.700 -0.105 0.000 1.159 193 T CA -2.021 59.990 62.100 -0.148 0.000 1.008 193 T CB 1.931 70.825 68.868 0.044 0.000 1.289 193 T HN 0.127 nan 8.240 nan 0.000 0.514 194 P HA -0.002 nan 4.420 nan 0.000 0.223 194 P C 1.654 178.972 177.300 0.031 0.000 1.144 194 P CA 0.731 63.809 63.100 -0.037 0.000 0.783 194 P CB -0.055 31.626 31.700 -0.032 0.000 0.771 195 M N -2.346 117.285 119.600 0.050 0.000 2.202 195 M HA -0.161 4.322 4.480 0.005 0.000 0.262 195 M C 1.060 177.318 176.300 -0.070 0.000 1.063 195 M CA 1.892 57.190 55.300 -0.005 0.000 1.097 195 M CB -0.290 32.288 32.600 -0.035 0.000 1.382 195 M HN -0.057 nan 8.290 nan 0.000 0.413 196 W N 0.434 121.706 121.300 -0.046 0.000 2.863 196 W HA 0.308 4.970 4.660 0.004 0.000 0.258 196 W C 1.671 178.185 176.519 -0.009 0.000 1.298 196 W CA 0.918 58.237 57.345 -0.044 0.000 1.451 196 W CB -0.642 28.816 29.460 -0.004 0.000 1.107 196 W HN 0.532 nan 8.180 nan 0.000 0.641 197 G N 1.078 109.992 108.800 0.191 0.000 2.611 197 G HA2 -0.311 3.652 3.960 0.005 0.000 0.301 197 G HA3 -0.311 3.652 3.960 0.005 0.000 0.301 197 G C 1.091 176.101 174.900 0.182 0.000 1.233 197 G CA 2.200 47.378 45.100 0.131 0.000 0.993 197 G HN 0.584 nan 8.290 nan 0.000 0.553 198 K N -2.197 118.286 120.400 0.139 0.000 2.496 198 K HA 0.411 4.734 4.320 0.005 0.000 0.109 198 K C 2.347 179.039 176.600 0.154 0.000 1.278 198 K CA 4.544 60.907 56.287 0.126 0.000 0.737 198 K CB -1.496 31.073 32.500 0.116 0.000 0.468 198 K HN 2.916 nan 8.250 nan 0.000 1.060 199 V N -4.022 115.952 119.914 0.101 0.000 3.918 199 V HA 0.589 4.712 4.120 0.005 0.000 0.336 199 V C 0.477 176.535 176.094 -0.059 0.000 1.966 199 V CA 1.412 63.732 62.300 0.034 0.000 0.937 199 V CB -0.941 30.909 31.823 0.045 0.000 0.804 199 V HN 2.968 nan 8.190 nan 0.000 0.463 200 D N -1.444 118.906 120.400 -0.084 0.000 3.514 200 D HA 0.483 5.125 4.640 0.005 0.000 0.216 200 D C 0.613 176.825 176.300 -0.147 0.000 1.299 200 D CA 1.618 55.563 54.000 -0.091 0.000 0.712 200 D CB -1.856 38.899 40.800 -0.074 0.000 0.372 200 D HN 2.609 nan 8.370 nan 0.000 0.147 201 D N -0.744 119.580 120.400 -0.128 0.000 2.254 201 D HA 0.117 4.760 4.640 0.005 0.000 0.201 201 D C 2.202 178.415 176.300 -0.146 0.000 0.998 201 D CA 3.859 57.772 54.000 -0.145 0.000 0.885 201 D CB -0.774 39.968 40.800 -0.098 0.000 0.915 201 D HN 1.774 nan 8.370 nan 0.000 0.460 202 E N -0.472 119.655 120.200 -0.121 0.000 2.006 202 E HA 0.027 4.380 4.350 0.005 0.000 0.192 202 E C 2.117 178.633 176.600 -0.139 0.000 0.993 202 E CA 1.310 57.645 56.400 -0.109 0.000 0.808 202 E CB -0.679 28.972 29.700 -0.081 0.000 0.764 202 E HN 0.673 nan 8.360 nan 0.000 0.449 203 M N -0.132 119.375 119.600 -0.155 0.000 2.296 203 M HA -0.148 4.335 4.480 0.005 0.000 0.265 203 M C 2.569 178.703 176.300 -0.277 0.000 1.064 203 M CA 1.920 57.104 55.300 -0.194 0.000 1.109 203 M CB 0.049 32.539 32.600 -0.183 0.000 1.396 203 M HN 0.490 nan 8.290 nan 0.000 0.430 204 Q N -0.224 119.381 119.800 -0.324 0.000 2.224 204 Q HA -0.128 4.215 4.340 0.005 0.000 0.203 204 Q C 1.625 177.423 176.000 -0.336 0.000 0.970 204 Q CA 1.435 56.955 55.803 -0.472 0.000 0.865 204 Q CB -0.037 28.331 28.738 -0.616 0.000 0.922 204 Q HN 0.659 nan 8.270 nan 0.000 0.445 205 A N -0.054 122.625 122.820 -0.234 0.000 2.167 205 A HA 0.054 4.377 4.320 0.005 0.000 0.214 205 A C 1.356 178.855 177.584 -0.143 0.000 1.151 205 A CA 0.352 52.290 52.037 -0.165 0.000 0.735 205 A CB 0.051 18.976 19.000 -0.125 0.000 0.802 205 A HN 0.389 nan 8.150 nan 0.000 0.467 206 L N -0.533 120.590 121.223 -0.166 0.000 2.791 206 L HA 0.356 4.699 4.340 0.005 0.000 0.239 206 L C -0.063 176.708 176.870 -0.166 0.000 1.203 206 L CA -0.125 54.631 54.840 -0.140 0.000 1.002 206 L CB -0.244 41.737 42.059 -0.130 0.000 1.295 206 L HN 0.353 nan 8.230 nan 0.000 0.504 207 M N -0.489 118.998 119.600 -0.188 0.000 2.690 207 M HA 0.475 4.957 4.480 0.005 0.000 0.302 207 M C -0.439 175.798 176.300 -0.106 0.000 1.234 207 M CA -0.487 54.699 55.300 -0.190 0.000 0.853 207 M CB 2.753 35.178 32.600 -0.292 0.000 1.748 207 M HN -0.045 nan 8.290 nan 0.000 0.469 208 M N 1.298 120.860 119.600 -0.064 0.000 2.267 208 M HA 0.506 4.989 4.480 0.005 0.000 0.303 208 M C -0.508 175.796 176.300 0.006 0.000 1.164 208 M CA -0.352 54.935 55.300 -0.022 0.000 1.060 208 M CB 0.880 33.480 32.600 0.001 0.000 1.455 208 M HN 0.460 nan 8.290 nan 0.000 0.483 209 M N 0.558 120.167 119.600 0.016 0.000 2.578 209 M HA 0.327 4.810 4.480 0.005 0.000 0.321 209 M C -1.892 174.422 176.300 0.024 0.000 1.182 209 M CA -2.461 52.862 55.300 0.038 0.000 0.965 209 M CB 0.790 33.408 32.600 0.031 0.000 1.694 209 M HN 0.200 nan 8.290 nan 0.000 0.461 210 P HA -0.221 nan 4.420 nan 0.000 0.216 210 P C 1.092 178.385 177.300 -0.012 0.000 1.154 210 P CA 1.613 64.718 63.100 0.008 0.000 0.865 210 P CB -0.022 31.677 31.700 -0.002 0.000 0.789 211 E N -0.380 119.809 120.200 -0.017 0.000 2.265 211 E HA -0.214 4.139 4.350 0.005 0.000 0.196 211 E C 0.942 177.517 176.600 -0.041 0.000 0.996 211 E CA 1.327 57.705 56.400 -0.036 0.000 0.832 211 E CB -1.081 28.600 29.700 -0.032 0.000 0.756 211 E HN 0.296 nan 8.360 nan 0.000 0.491 212 D N 1.009 121.395 120.400 -0.023 0.000 2.224 212 D HA -0.067 4.575 4.640 0.005 0.000 0.205 212 D C 1.958 178.245 176.300 -0.023 0.000 0.965 212 D CA 0.625 54.612 54.000 -0.021 0.000 0.852 212 D CB 0.027 40.822 40.800 -0.008 0.000 0.947 212 D HN 0.256 nan 8.370 nan 0.000 0.494 213 I N 0.926 121.484 120.570 -0.019 0.000 2.480 213 I HA 0.005 4.178 4.170 0.005 0.000 0.251 213 I C 2.428 178.507 176.117 -0.063 0.000 1.124 213 I CA 0.319 61.609 61.300 -0.017 0.000 1.444 213 I CB -1.351 36.654 38.000 0.007 0.000 1.098 213 I HN -0.134 nan 8.210 nan 0.000 0.428 214 A N 1.341 124.107 122.820 -0.090 0.000 1.902 214 A HA -0.115 4.208 4.320 0.005 0.000 0.217 214 A C 2.606 180.064 177.584 -0.211 0.000 1.181 214 A CA 1.989 53.927 52.037 -0.166 0.000 0.623 214 A CB -0.780 18.131 19.000 -0.149 0.000 0.818 214 A HN 0.381 nan 8.150 nan 0.000 0.443 215 A N 0.440 123.171 122.820 -0.148 0.000 1.859 215 A HA -0.112 4.210 4.320 0.005 0.000 0.217 215 A C 0.298 177.800 177.584 -0.138 0.000 1.198 215 A CA 2.083 54.033 52.037 -0.145 0.000 0.629 215 A CB -1.838 17.106 19.000 -0.095 0.000 0.830 215 A HN 0.460 nan 8.150 nan 0.000 0.446 216 P HA -0.065 nan 4.420 nan 0.000 0.218 216 P C 1.590 178.872 177.300 -0.030 0.000 1.149 216 P CA 1.049 64.128 63.100 -0.035 0.000 0.817 216 P CB -0.101 31.601 31.700 0.004 0.000 0.785 217 V N -0.394 119.447 119.914 -0.121 0.000 2.261 217 V HA -0.199 3.924 4.120 0.005 0.000 0.246 217 V C 2.432 178.305 176.094 -0.369 0.000 1.047 217 V CA 1.815 63.970 62.300 -0.241 0.000 1.015 217 V CB -1.134 30.415 31.823 -0.456 0.000 0.642 217 V HN -0.037 nan 8.190 nan 0.000 0.446 218 V N -0.535 119.059 119.914 -0.534 0.000 2.358 218 V HA -0.239 3.884 4.120 0.005 0.000 0.246 218 V C 2.578 178.557 176.094 -0.190 0.000 1.047 218 V CA 1.632 63.547 62.300 -0.643 0.000 1.035 218 V CB -0.685 30.663 31.823 -0.792 0.000 0.658 218 V HN 0.521 nan 8.190 nan 0.000 0.452 219 Q N -0.012 119.716 119.800 -0.121 0.000 2.135 219 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 219 Q C 2.433 178.471 176.000 0.063 0.000 0.981 219 Q CA 1.928 57.712 55.803 -0.031 0.000 0.856 219 Q CB -0.665 28.056 28.738 -0.029 0.000 0.902 219 Q HN 0.662 nan 8.270 nan 0.000 0.425 220 A N -0.206 122.705 122.820 0.151 0.000 1.930 220 A HA -0.194 4.129 4.320 0.005 0.000 0.217 220 A C 1.944 179.765 177.584 0.394 0.000 1.175 220 A CA 1.238 53.447 52.037 0.286 0.000 0.627 220 A CB -0.723 18.533 19.000 0.427 0.000 0.815 220 A HN 0.409 nan 8.150 nan 0.000 0.443 221 Y N 0.391 120.887 120.300 0.326 0.000 2.263 221 Y HA 0.005 4.558 4.550 0.005 0.000 0.292 221 Y C 1.715 177.720 175.900 0.175 0.000 1.130 221 Y CA 1.354 59.656 58.100 0.337 0.000 1.179 221 Y CB -0.147 38.526 38.460 0.355 0.000 0.998 221 Y HN 0.200 nan 8.280 nan 0.000 0.532 222 L N 0.420 121.645 121.223 0.004 0.000 2.552 222 L HA -0.080 4.263 4.340 0.005 0.000 0.227 222 L C 0.951 177.787 176.870 -0.057 0.000 1.146 222 L CA 0.183 54.961 54.840 -0.104 0.000 0.858 222 L CB -0.509 41.513 42.059 -0.061 0.000 0.969 222 L HN 0.168 nan 8.230 nan 0.000 0.451 223 Q N 1.631 121.422 119.800 -0.016 0.000 2.432 223 Q HA 0.121 4.464 4.340 0.005 0.000 0.264 223 Q C -1.920 174.064 176.000 -0.027 0.000 1.035 223 Q CA -1.290 54.511 55.803 -0.003 0.000 0.908 223 Q CB 0.245 29.000 28.738 0.029 0.000 1.280 223 Q HN 0.046 nan 8.270 nan 0.000 0.455 224 P HA -0.056 nan 4.420 nan 0.000 0.269 224 P C 0.477 177.763 177.300 -0.023 0.000 1.215 224 P CA 0.217 63.310 63.100 -0.011 0.000 0.780 224 P CB 0.535 32.235 31.700 0.000 0.000 0.898 225 S N 3.062 118.749 115.700 -0.022 0.000 2.440 225 S HA -0.247 4.226 4.470 0.005 0.000 0.240 225 S C 1.664 176.247 174.600 -0.030 0.000 1.014 225 S CA 1.141 59.322 58.200 -0.030 0.000 0.980 225 S CB -0.897 62.295 63.200 -0.013 0.000 0.775 225 S HN 0.641 nan 8.310 nan 0.000 0.499 226 R N 0.815 121.304 120.500 -0.018 0.000 2.189 226 R HA 0.080 4.423 4.340 0.005 0.000 0.223 226 R C -0.011 176.276 176.300 -0.022 0.000 1.092 226 R CA 1.115 57.206 56.100 -0.015 0.000 0.989 226 R CB -0.750 29.545 30.300 -0.007 0.000 0.876 226 R HN 0.274 nan 8.270 nan 0.000 0.457 227 T N 0.958 115.497 114.554 -0.026 0.000 2.841 227 T HA 0.422 4.774 4.350 0.005 0.000 0.283 227 T C -1.392 173.284 174.700 -0.040 0.000 1.000 227 T CA -0.702 61.384 62.100 -0.024 0.000 0.977 227 T CB 2.348 71.211 68.868 -0.009 0.000 0.979 227 T HN 0.038 nan 8.240 nan 0.000 0.446 228 V N 4.346 124.232 119.914 -0.046 0.000 2.487 228 V HA 0.545 4.668 4.120 0.005 0.000 0.298 228 V C -0.609 175.475 176.094 -0.016 0.000 1.028 228 V CA -0.625 61.633 62.300 -0.070 0.000 0.860 228 V CB 1.553 33.301 31.823 -0.125 0.000 0.991 228 V HN 0.722 nan 8.190 nan 0.000 0.427 229 V N 7.710 127.641 119.914 0.029 0.000 2.370 229 V HA 0.246 4.369 4.120 0.005 0.000 0.257 229 V C 1.227 177.346 176.094 0.042 0.000 1.064 229 V CA 0.156 62.489 62.300 0.055 0.000 0.975 229 V CB 0.398 32.285 31.823 0.108 0.000 1.067 229 V HN 1.031 nan 8.190 nan 0.000 0.485 230 E N 3.207 123.418 120.200 0.019 0.000 2.106 230 E HA -0.041 4.312 4.350 0.005 0.000 0.192 230 E C 0.242 176.862 176.600 0.034 0.000 0.984 230 E CA 0.851 57.258 56.400 0.011 0.000 0.806 230 E CB 0.417 30.114 29.700 -0.004 0.000 0.750 230 E HN 0.746 nan 8.360 nan 0.000 0.458 231 E N 0.044 120.269 120.200 0.041 0.000 2.331 231 E HA 0.478 4.830 4.350 0.005 0.000 0.275 231 E C -1.037 175.601 176.600 0.062 0.000 0.895 231 E CA -0.347 56.084 56.400 0.051 0.000 0.753 231 E CB 2.570 32.285 29.700 0.024 0.000 1.216 231 E HN -0.047 nan 8.360 nan 0.000 0.434 232 I N 3.077 123.694 120.570 0.079 0.000 2.500 232 I HA 0.345 4.518 4.170 0.005 0.000 0.286 232 I C -1.174 174.985 176.117 0.069 0.000 1.063 232 I CA -0.798 60.547 61.300 0.076 0.000 1.062 232 I CB 1.251 39.309 38.000 0.097 0.000 1.223 232 I HN 0.315 nan 8.210 nan 0.000 0.435 233 I N 7.404 128.007 120.570 0.054 0.000 2.378 233 I HA 0.465 4.638 4.170 0.005 0.000 0.291 233 I C -0.568 175.581 176.117 0.053 0.000 0.992 233 I CA -0.289 61.044 61.300 0.055 0.000 1.154 233 I CB 1.474 39.501 38.000 0.045 0.000 1.315 233 I HN 0.305 nan 8.210 nan 0.000 0.448 234 L N 7.001 128.260 121.223 0.061 0.000 2.381 234 L HA 0.730 5.073 4.340 0.005 0.000 0.268 234 L C -0.069 176.836 176.870 0.059 0.000 0.997 234 L CA -0.471 54.400 54.840 0.052 0.000 0.818 234 L CB 1.791 43.878 42.059 0.046 0.000 1.310 234 L HN 0.469 nan 8.230 nan 0.000 0.416 235 R N 1.242 121.771 120.500 0.047 0.000 2.764 235 R HA 0.600 4.943 4.340 0.005 0.000 0.270 235 R C -2.695 173.620 176.300 0.025 0.000 1.014 235 R CA -1.880 54.250 56.100 0.049 0.000 0.904 235 R CB 2.077 32.413 30.300 0.060 0.000 1.236 235 R HN 0.305 nan 8.270 nan 0.000 0.466 236 P HA 0.096 nan 4.420 nan 0.000 0.271 236 P C 0.204 177.503 177.300 -0.001 0.000 1.218 236 P CA -0.028 63.066 63.100 -0.010 0.000 0.780 236 P CB 0.673 32.354 31.700 -0.032 0.000 0.901 237 T N 0.006 114.556 114.554 -0.008 0.000 2.803 237 T HA -0.137 4.216 4.350 0.005 0.000 0.269 237 T C 1.476 176.175 174.700 -0.001 0.000 1.052 237 T CA 2.037 64.135 62.100 -0.003 0.000 1.136 237 T CB -0.546 68.317 68.868 -0.008 0.000 0.864 237 T HN 0.570 nan 8.240 nan 0.000 0.467 238 S N 0.195 115.891 115.700 -0.008 0.000 2.603 238 S HA 0.462 4.935 4.470 0.005 0.000 0.220 238 S C 1.204 175.809 174.600 0.009 0.000 0.967 238 S CA 0.028 58.225 58.200 -0.005 0.000 0.920 238 S CB -0.341 62.849 63.200 -0.017 0.000 0.773 238 S HN 0.825 nan 8.310 nan 0.000 0.529 239 G N 1.155 109.966 108.800 0.019 0.000 2.660 239 G HA2 -0.117 3.846 3.960 0.005 0.000 0.247 239 G HA3 -0.117 3.846 3.960 0.005 0.000 0.247 239 G C -1.405 173.528 174.900 0.056 0.000 1.328 239 G CA -0.529 44.597 45.100 0.043 0.000 0.884 239 G HN 0.317 nan 8.290 nan 0.000 0.531 240 D N 0.771 121.236 120.400 0.107 0.000 2.399 240 D HA 0.400 5.043 4.640 0.005 0.000 0.241 240 D C 1.457 177.816 176.300 0.099 0.000 1.133 240 D CA 0.413 54.500 54.000 0.146 0.000 0.890 240 D CB 0.775 41.771 40.800 0.326 0.000 1.201 240 D HN 0.717 nan 8.370 nan 0.000 0.432 241 I N 0.000 120.602 120.570 0.053 0.000 2.984 241 I HA 0.000 4.173 4.170 0.005 0.000 0.288 241 I CA 0.000 61.309 61.300 0.015 0.000 1.566 241 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 241 I HN 0.000 nan 8.210 nan 0.000 0.494