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 1rku_1_A DATA FIRST_RESID 0 DATA SEQUENCE DMEIACLDLE GVLVPEIWIA FAEKTGIDAL KATTRDIPDY DVLMKQRLRI DATA SEQUENCE LDEHGLKLGD IQEVIATLKP LEGAVEFVDW LRERFQVVIL SDTFYEFSQP DATA SEQUENCE LMRQLGFPTL LCHKLEIDDS DRVVGYQLRQ KDPKRQSVIA FKSLYYRVIA DATA SEQUENCE AGDSYNDTTM LSEAHAGILF HAPENVIREF PQFPAVHTYE DLKREFLKAS DATA SEQUENCE SRSLSL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.312 176.300 0.021 0.000 2.045 0 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 0 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 1 M N 1.970 121.582 119.600 0.019 0.000 2.084 1 M HA 0.296 4.777 4.480 0.001 0.000 0.351 1 M C -0.962 175.507 176.300 0.281 0.000 1.240 1 M CA 0.413 55.772 55.300 0.099 0.000 1.083 1 M CB 1.383 33.953 32.600 -0.049 0.000 1.593 1 M HN 0.032 nan 8.290 nan 0.000 0.463 2 E N 3.945 124.323 120.200 0.298 0.000 2.176 2 E HA 0.520 4.871 4.350 0.001 0.000 0.267 2 E C -1.099 175.659 176.600 0.263 0.000 0.893 2 E CA -0.453 56.143 56.400 0.327 0.000 0.761 2 E CB 2.477 32.419 29.700 0.403 0.000 1.133 2 E HN 0.591 nan 8.360 nan 0.000 0.409 3 I N 2.262 122.901 120.570 0.115 0.000 2.359 3 I HA 0.377 4.548 4.170 0.001 0.000 0.294 3 I C -0.163 175.917 176.117 -0.063 0.000 0.987 3 I CA -0.696 60.524 61.300 -0.133 0.000 1.225 3 I CB 1.502 39.194 38.000 -0.514 0.000 1.366 3 I HN 0.518 nan 8.210 nan 0.000 0.466 4 A N 6.304 129.055 122.820 -0.114 0.000 2.252 4 A HA 0.476 4.796 4.320 0.001 0.000 0.309 4 A C -0.614 176.906 177.584 -0.106 0.000 1.285 4 A CA -0.316 51.642 52.037 -0.132 0.000 0.900 4 A CB 0.185 18.907 19.000 -0.464 0.000 1.157 4 A HN 0.789 nan 8.150 nan 0.000 0.536 5 C N 3.469 122.756 119.300 -0.022 0.000 2.295 5 C HA 0.610 5.070 4.460 0.001 0.000 0.331 5 C C 0.108 175.127 174.990 0.048 0.000 1.280 5 C CA -0.406 58.600 59.018 -0.020 0.000 1.746 5 C CB -0.493 27.240 27.740 -0.011 0.000 2.328 5 C HN 0.744 nan 8.230 nan 0.000 0.521 6 L N 2.859 124.106 121.223 0.039 0.000 2.333 6 L HA 0.381 4.722 4.340 0.001 0.000 0.280 6 L C -0.047 176.848 176.870 0.043 0.000 1.004 6 L CA -0.358 54.526 54.840 0.074 0.000 0.820 6 L CB 1.256 43.371 42.059 0.094 0.000 1.247 6 L HN 0.594 nan 8.230 nan 0.000 0.416 7 D N 1.248 121.670 120.400 0.036 0.000 2.449 7 D HA 0.006 4.646 4.640 0.001 0.000 0.236 7 D C 0.425 176.758 176.300 0.055 0.000 1.149 7 D CA 0.024 54.039 54.000 0.026 0.000 0.878 7 D CB 1.204 42.017 40.800 0.020 0.000 1.198 7 D HN 0.363 nan 8.370 nan 0.000 0.446 8 L N 2.748 123.995 121.223 0.039 0.000 2.056 8 L HA 0.223 4.563 4.340 0.001 0.000 0.202 8 L C 0.310 177.228 176.870 0.081 0.000 1.086 8 L CA 1.197 56.072 54.840 0.059 0.000 0.758 8 L CB -0.661 41.420 42.059 0.037 0.000 0.912 8 L HN 0.497 nan 8.230 nan 0.000 0.446 9 E N -0.415 119.825 120.200 0.067 0.000 2.344 9 E HA 0.376 4.727 4.350 0.001 0.000 0.270 9 E C 0.803 177.452 176.600 0.081 0.000 1.021 9 E CA 0.572 57.018 56.400 0.076 0.000 0.887 9 E CB 0.216 29.960 29.700 0.073 0.000 0.997 9 E HN 0.557 nan 8.360 nan 0.000 0.429 10 G N 1.830 110.678 108.800 0.081 0.000 2.253 10 G HA2 -0.316 3.644 3.960 0.001 0.000 0.251 10 G HA3 -0.316 3.644 3.960 0.001 0.000 0.251 10 G C 0.841 175.842 174.900 0.169 0.000 0.998 10 G CA 0.377 45.520 45.100 0.071 0.000 0.621 10 G HN 0.439 nan 8.290 nan 0.000 0.524 11 V N -0.005 120.051 119.914 0.237 0.000 2.806 11 V HA 0.384 4.505 4.120 0.001 0.000 0.239 11 V C 2.330 178.645 176.094 0.367 0.000 1.113 11 V CA 1.712 64.244 62.300 0.385 0.000 1.137 11 V CB 0.206 32.177 31.823 0.247 0.000 0.865 11 V HN 0.301 nan 8.190 nan 0.000 0.482 12 L N -0.133 121.235 121.223 0.243 0.000 2.685 12 L HA 0.356 4.697 4.340 0.001 0.000 0.235 12 L C 0.345 177.312 176.870 0.162 0.000 1.070 12 L CA 0.343 55.312 54.840 0.215 0.000 0.888 12 L CB 1.204 43.349 42.059 0.142 0.000 1.203 12 L HN 0.332 nan 8.230 nan 0.000 0.499 13 V N -4.468 115.523 119.914 0.128 0.000 3.078 13 V HA 0.654 4.775 4.120 0.001 0.000 0.311 13 V C -2.851 173.287 176.094 0.074 0.000 1.138 13 V CA -2.343 60.011 62.300 0.090 0.000 1.007 13 V CB 1.741 33.608 31.823 0.075 0.000 1.045 13 V HN -0.194 nan 8.190 nan 0.000 0.432 14 P HA 0.177 nan 4.420 nan 0.000 0.270 14 P C -0.546 176.787 177.300 0.054 0.000 1.223 14 P CA 0.053 63.175 63.100 0.036 0.000 0.785 14 P CB 0.222 31.935 31.700 0.022 0.000 0.923 15 E N 1.542 121.773 120.200 0.052 0.000 2.498 15 E HA -0.029 4.322 4.350 0.001 0.000 0.252 15 E C 1.235 177.892 176.600 0.095 0.000 1.025 15 E CA 0.413 56.863 56.400 0.083 0.000 0.938 15 E CB 0.034 29.784 29.700 0.084 0.000 0.947 15 E HN 0.376 nan 8.360 nan 0.000 0.478 16 I N 2.634 123.281 120.570 0.129 0.000 2.162 16 I HA -0.218 3.953 4.170 0.001 0.000 0.238 16 I C 2.368 178.536 176.117 0.086 0.000 1.076 16 I CA 0.759 62.123 61.300 0.107 0.000 1.353 16 I CB -0.279 37.806 38.000 0.142 0.000 1.063 16 I HN 0.625 nan 8.210 nan 0.000 0.408 17 W N 2.316 123.631 121.300 0.026 0.000 2.302 17 W HA -0.283 4.377 4.660 -0.001 0.000 0.320 17 W C 2.354 178.925 176.519 0.085 0.000 1.241 17 W CA 1.985 59.346 57.345 0.028 0.000 1.264 17 W CB -0.431 29.075 29.460 0.076 0.000 1.154 17 W HN 0.102 nan 8.180 nan 0.000 0.483 18 I N 1.038 121.672 120.570 0.108 0.000 2.226 18 I HA -0.312 3.858 4.170 0.001 0.000 0.245 18 I C 2.734 178.774 176.117 -0.129 0.000 1.100 18 I CA 1.755 63.060 61.300 0.009 0.000 1.374 18 I CB -0.976 37.077 38.000 0.089 0.000 1.057 18 I HN -0.037 nan 8.210 nan 0.000 0.413 19 A N 0.568 123.339 122.820 -0.082 0.000 1.898 19 A HA -0.238 4.082 4.320 0.001 0.000 0.216 19 A C 2.222 179.704 177.584 -0.170 0.000 1.181 19 A CA 1.340 53.319 52.037 -0.096 0.000 0.620 19 A CB -0.927 18.051 19.000 -0.036 0.000 0.819 19 A HN 0.476 nan 8.150 nan 0.000 0.442 20 F N 1.302 121.040 119.950 -0.353 0.000 2.069 20 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 20 F C 2.439 177.926 175.800 -0.521 0.000 1.113 20 F CA 1.441 59.167 58.000 -0.458 0.000 1.214 20 F CB -0.640 37.979 39.000 -0.635 0.000 0.978 20 F HN 0.233 nan 8.300 nan 0.000 0.474 21 A N 0.244 122.475 122.820 -0.981 0.000 1.902 21 A HA -0.203 4.117 4.320 0.001 0.000 0.217 21 A C 2.139 179.380 177.584 -0.572 0.000 1.181 21 A CA 1.871 53.355 52.037 -0.921 0.000 0.623 21 A CB -0.999 17.614 19.000 -0.644 0.000 0.818 21 A HN 0.609 nan 8.150 nan 0.000 0.443 22 E N -0.183 119.785 120.200 -0.387 0.000 2.085 22 E HA -0.210 4.141 4.350 0.001 0.000 0.194 22 E C 2.020 178.455 176.600 -0.275 0.000 0.994 22 E CA 1.445 57.689 56.400 -0.260 0.000 0.801 22 E CB -0.176 29.421 29.700 -0.171 0.000 0.743 22 E HN 0.585 nan 8.360 nan 0.000 0.453 23 K N 0.104 120.312 120.400 -0.319 0.000 2.211 23 K HA -0.102 4.219 4.320 0.001 0.000 0.203 23 K C 2.360 178.780 176.600 -0.301 0.000 1.050 23 K CA 1.587 57.719 56.287 -0.259 0.000 0.945 23 K CB -0.129 32.240 32.500 -0.219 0.000 0.732 23 K HN 0.235 nan 8.250 nan 0.000 0.451 24 T N -2.728 111.544 114.554 -0.470 0.000 3.023 24 T HA 0.027 4.378 4.350 0.001 0.000 0.266 24 T C 1.607 176.142 174.700 -0.277 0.000 1.093 24 T CA 0.856 62.708 62.100 -0.414 0.000 1.129 24 T CB -0.139 68.373 68.868 -0.593 0.000 0.899 24 T HN 0.347 nan 8.240 nan 0.000 0.491 25 G N 1.482 110.130 108.800 -0.254 0.000 2.175 25 G HA2 -0.245 3.716 3.960 0.001 0.000 0.265 25 G HA3 -0.245 3.716 3.960 0.001 0.000 0.265 25 G C 0.091 174.889 174.900 -0.171 0.000 0.979 25 G CA 0.311 45.305 45.100 -0.176 0.000 0.663 25 G HN 0.689 nan 8.290 nan 0.000 0.533 26 I N 1.219 121.643 120.570 -0.242 0.000 2.281 26 I HA 0.194 4.365 4.170 0.001 0.000 0.293 26 I C 1.438 177.447 176.117 -0.180 0.000 1.085 26 I CA -0.123 61.028 61.300 -0.249 0.000 1.257 26 I CB 1.088 38.817 38.000 -0.451 0.000 1.430 26 I HN 0.133 nan 8.210 nan 0.000 0.489 27 D N 5.305 125.644 120.400 -0.102 0.000 2.133 27 D HA -0.231 4.410 4.640 0.001 0.000 0.195 27 D C 2.162 178.445 176.300 -0.029 0.000 0.997 27 D CA 1.859 55.825 54.000 -0.057 0.000 0.840 27 D CB 0.391 41.175 40.800 -0.027 0.000 0.947 27 D HN 0.647 nan 8.370 nan 0.000 0.452 28 A N -0.132 122.675 122.820 -0.021 0.000 2.070 28 A HA -0.078 4.242 4.320 0.001 0.000 0.220 28 A C 2.204 179.823 177.584 0.059 0.000 1.159 28 A CA 0.768 52.821 52.037 0.027 0.000 0.656 28 A CB -0.689 18.348 19.000 0.063 0.000 0.800 28 A HN 0.411 nan 8.150 nan 0.000 0.453 29 L N -1.211 120.030 121.223 0.030 0.000 2.552 29 L HA -0.043 4.298 4.340 0.001 0.000 0.227 29 L C 1.705 178.736 176.870 0.267 0.000 1.146 29 L CA 0.745 55.691 54.840 0.177 0.000 0.858 29 L CB -0.162 41.904 42.059 0.012 0.000 0.969 29 L HN 0.352 nan 8.230 nan 0.000 0.451 30 K N 0.326 120.804 120.400 0.129 0.000 2.404 30 K HA 0.216 4.537 4.320 0.001 0.000 0.194 30 K C 0.883 177.575 176.600 0.152 0.000 1.023 30 K CA -0.172 56.195 56.287 0.134 0.000 1.094 30 K CB 0.329 32.847 32.500 0.029 0.000 0.841 30 K HN 0.148 nan 8.250 nan 0.000 0.523 31 A N 2.269 125.170 122.820 0.136 0.000 2.565 31 A HA 0.069 4.390 4.320 0.001 0.000 0.237 31 A C 0.640 178.278 177.584 0.089 0.000 1.053 31 A CA 0.284 52.373 52.037 0.087 0.000 0.755 31 A CB -0.058 18.975 19.000 0.054 0.000 0.980 31 A HN 0.328 nan 8.150 nan 0.000 0.506 32 T N -1.573 113.019 114.554 0.064 0.000 2.938 32 T HA 0.515 4.866 4.350 0.001 0.000 0.285 32 T C 1.252 175.975 174.700 0.039 0.000 1.028 32 T CA 0.113 62.251 62.100 0.063 0.000 1.005 32 T CB 0.770 69.680 68.868 0.070 0.000 1.157 32 T HN 0.999 nan 8.240 nan 0.000 0.550 33 T N -1.162 113.422 114.554 0.050 0.000 2.897 33 T HA -0.127 4.224 4.350 0.001 0.000 0.271 33 T C 1.840 176.564 174.700 0.040 0.000 1.084 33 T CA 0.925 63.058 62.100 0.054 0.000 1.123 33 T CB -0.372 68.542 68.868 0.077 0.000 0.865 33 T HN 0.624 nan 8.240 nan 0.000 0.496 34 R N 1.069 121.590 120.500 0.036 0.000 2.075 34 R HA -0.036 4.305 4.340 0.001 0.000 0.232 34 R C 2.288 178.602 176.300 0.022 0.000 1.126 34 R CA 1.734 57.849 56.100 0.026 0.000 0.963 34 R CB -0.161 30.154 30.300 0.024 0.000 0.858 34 R HN 0.501 nan 8.270 nan 0.000 0.435 35 D N -0.210 120.204 120.400 0.024 0.000 2.149 35 D HA -0.061 4.579 4.640 0.001 0.000 0.201 35 D C 0.370 176.679 176.300 0.014 0.000 0.972 35 D CA 1.159 55.171 54.000 0.019 0.000 0.835 35 D CB 0.385 41.199 40.800 0.022 0.000 0.966 35 D HN 0.226 nan 8.370 nan 0.000 0.476 36 I N 1.560 122.138 120.570 0.013 0.000 2.583 36 I HA 0.089 4.260 4.170 0.001 0.000 0.276 36 I C -2.018 174.111 176.117 0.020 0.000 1.089 36 I CA -1.517 59.787 61.300 0.007 0.000 1.103 36 I CB 2.849 40.841 38.000 -0.014 0.000 1.209 36 I HN -0.271 nan 8.210 nan 0.000 0.484 37 P HA -0.084 nan 4.420 nan 0.000 0.225 37 P C 0.289 177.627 177.300 0.064 0.000 1.156 37 P CA 0.826 63.952 63.100 0.044 0.000 0.787 37 P CB 0.267 31.987 31.700 0.033 0.000 0.802 38 D N -0.451 119.980 120.400 0.051 0.000 2.344 38 D HA -0.057 4.584 4.640 0.001 0.000 0.253 38 D C 0.692 177.039 176.300 0.079 0.000 1.255 38 D CA -0.479 53.561 54.000 0.068 0.000 0.894 38 D CB 0.263 41.089 40.800 0.043 0.000 1.067 38 D HN -0.023 nan 8.370 nan 0.000 0.492 39 Y N 3.894 124.188 120.300 -0.009 0.000 2.207 39 Y HA -0.236 4.315 4.550 0.002 0.000 0.287 39 Y C 1.705 177.577 175.900 -0.047 0.000 1.156 39 Y CA 2.059 60.135 58.100 -0.040 0.000 1.182 39 Y CB 0.072 38.513 38.460 -0.031 0.000 0.979 39 Y HN 0.463 nan 8.280 nan 0.000 0.521 40 D N -0.915 119.507 120.400 0.037 0.000 2.117 40 D HA -0.160 4.481 4.640 0.001 0.000 0.198 40 D C 2.115 178.379 176.300 -0.059 0.000 0.982 40 D CA 1.479 55.504 54.000 0.042 0.000 0.828 40 D CB -0.158 40.737 40.800 0.158 0.000 0.967 40 D HN 0.228 nan 8.370 nan 0.000 0.464 41 V N 0.446 120.332 119.914 -0.046 0.000 2.427 41 V HA -0.153 3.967 4.120 0.001 0.000 0.248 41 V C 2.422 178.448 176.094 -0.114 0.000 1.051 41 V CA 1.243 63.512 62.300 -0.050 0.000 1.048 41 V CB -0.481 31.330 31.823 -0.021 0.000 0.666 41 V HN 0.280 nan 8.190 nan 0.000 0.456 42 L N -0.562 120.557 121.223 -0.175 0.000 2.017 42 L HA -0.152 4.189 4.340 0.001 0.000 0.208 42 L C 2.321 178.975 176.870 -0.360 0.000 1.073 42 L CA 2.146 56.844 54.840 -0.237 0.000 0.745 42 L CB -0.580 41.333 42.059 -0.242 0.000 0.894 42 L HN 0.158 nan 8.230 nan 0.000 0.432 43 M N -0.622 118.647 119.600 -0.552 0.000 2.117 43 M HA -0.198 4.283 4.480 0.001 0.000 0.262 43 M C 2.265 178.381 176.300 -0.307 0.000 1.065 43 M CA 1.557 56.485 55.300 -0.619 0.000 1.114 43 M CB -1.017 30.949 32.600 -1.056 0.000 1.361 43 M HN 0.280 nan 8.290 nan 0.000 0.408 44 K N -0.150 120.151 120.400 -0.165 0.000 2.057 44 K HA -0.224 4.097 4.320 0.001 0.000 0.207 44 K C 2.074 178.640 176.600 -0.057 0.000 1.049 44 K CA 1.483 57.736 56.287 -0.057 0.000 0.931 44 K CB -0.193 32.298 32.500 -0.014 0.000 0.714 44 K HN 0.416 nan 8.250 nan 0.000 0.440 45 Q N 0.990 120.745 119.800 -0.076 0.000 2.050 45 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 45 Q C 2.012 177.999 176.000 -0.022 0.000 0.980 45 Q CA 1.417 57.197 55.803 -0.038 0.000 0.840 45 Q CB 0.093 28.806 28.738 -0.042 0.000 0.898 45 Q HN 0.202 nan 8.270 nan 0.000 0.424 46 R N 0.003 120.445 120.500 -0.096 0.000 2.096 46 R HA -0.149 4.192 4.340 0.001 0.000 0.240 46 R C 2.437 178.770 176.300 0.054 0.000 1.139 46 R CA 1.740 57.809 56.100 -0.052 0.000 0.952 46 R CB -0.397 29.669 30.300 -0.389 0.000 0.854 46 R HN 0.341 nan 8.270 nan 0.000 0.436 47 L N -0.099 121.119 121.223 -0.008 0.000 2.093 47 L HA -0.144 4.197 4.340 0.001 0.000 0.208 47 L C 2.758 179.672 176.870 0.073 0.000 1.085 47 L CA 1.274 56.140 54.840 0.044 0.000 0.755 47 L CB -0.531 41.532 42.059 0.006 0.000 0.904 47 L HN 0.233 nan 8.230 nan 0.000 0.435 48 R N 0.978 121.510 120.500 0.054 0.000 2.073 48 R HA -0.159 4.181 4.340 0.001 0.000 0.234 48 R C 2.309 178.674 176.300 0.108 0.000 1.134 48 R CA 1.548 57.687 56.100 0.065 0.000 0.952 48 R CB -0.205 30.122 30.300 0.045 0.000 0.850 48 R HN 0.267 nan 8.270 nan 0.000 0.433 49 I N 0.858 121.510 120.570 0.138 0.000 2.252 49 I HA -0.287 3.884 4.170 0.001 0.000 0.245 49 I C 2.206 178.488 176.117 0.276 0.000 1.102 49 I CA 0.993 62.423 61.300 0.217 0.000 1.385 49 I CB -0.220 37.895 38.000 0.190 0.000 1.064 49 I HN 0.213 nan 8.210 nan 0.000 0.414 50 L N 0.427 121.795 121.223 0.241 0.000 2.013 50 L HA -0.301 4.040 4.340 0.001 0.000 0.212 50 L C 2.302 179.295 176.870 0.205 0.000 1.073 50 L CA 1.839 56.828 54.840 0.249 0.000 0.753 50 L CB -0.701 41.515 42.059 0.262 0.000 0.890 50 L HN 0.286 nan 8.230 nan 0.000 0.432 51 D N -0.098 120.394 120.400 0.153 0.000 2.097 51 D HA -0.205 4.435 4.640 0.001 0.000 0.195 51 D C 2.078 178.432 176.300 0.089 0.000 0.989 51 D CA 1.297 55.361 54.000 0.106 0.000 0.827 51 D CB 0.078 40.923 40.800 0.075 0.000 0.966 51 D HN 0.281 nan 8.370 nan 0.000 0.456 52 E N -1.087 119.169 120.200 0.092 0.000 2.160 52 E HA -0.169 4.182 4.350 0.001 0.000 0.195 52 E C 1.474 178.023 176.600 -0.085 0.000 0.991 52 E CA 0.780 57.183 56.400 0.004 0.000 0.810 52 E CB -0.055 29.645 29.700 -0.001 0.000 0.742 52 E HN 0.581 nan 8.360 nan 0.000 0.466 53 H N -1.071 118.029 119.070 0.050 0.000 2.526 53 H HA 0.133 4.691 4.556 0.004 0.000 0.274 53 H C 1.063 176.419 175.328 0.046 0.000 0.999 53 H CA 0.567 56.640 56.048 0.043 0.000 1.157 53 H CB 0.885 30.672 29.762 0.042 0.000 1.407 53 H HN 0.295 nan 8.280 nan 0.000 0.568 54 G N 1.583 110.456 108.800 0.122 0.000 2.198 54 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 54 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 54 G C 0.152 175.118 174.900 0.109 0.000 1.025 54 G CA -0.049 45.106 45.100 0.091 0.000 0.769 54 G HN 0.313 nan 8.290 nan 0.000 0.507 55 L N 0.962 122.273 121.223 0.146 0.000 2.312 55 L HA 0.322 4.663 4.340 0.001 0.000 0.287 55 L C 0.803 177.752 176.870 0.131 0.000 1.091 55 L CA -0.683 54.247 54.840 0.151 0.000 0.846 55 L CB 0.495 42.680 42.059 0.209 0.000 1.219 55 L HN -0.010 nan 8.230 nan 0.000 0.439 56 K N 1.694 122.156 120.400 0.103 0.000 2.117 56 K HA 0.131 4.452 4.320 0.001 0.000 0.240 56 K C 0.898 177.551 176.600 0.089 0.000 1.031 56 K CA -0.665 55.674 56.287 0.086 0.000 0.909 56 K CB 1.125 33.665 32.500 0.066 0.000 1.097 56 K HN 0.254 nan 8.250 nan 0.000 0.492 57 L N 1.928 123.199 121.223 0.080 0.000 2.043 57 L HA -0.147 4.194 4.340 0.001 0.000 0.212 57 L C 1.936 178.854 176.870 0.080 0.000 1.075 57 L CA 2.532 57.423 54.840 0.086 0.000 0.752 57 L CB -1.161 40.941 42.059 0.072 0.000 0.891 57 L HN 0.894 nan 8.230 nan 0.000 0.432 58 G N -1.105 107.737 108.800 0.069 0.000 2.442 58 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 58 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 58 G C 1.271 176.213 174.900 0.070 0.000 1.141 58 G CA 0.916 46.055 45.100 0.066 0.000 0.763 58 G HN 0.494 nan 8.290 nan 0.000 0.554 59 D N 0.738 121.184 120.400 0.077 0.000 2.117 59 D HA -0.078 4.562 4.640 0.001 0.000 0.198 59 D C 2.573 178.940 176.300 0.112 0.000 0.982 59 D CA 0.603 54.657 54.000 0.090 0.000 0.828 59 D CB -0.168 40.692 40.800 0.100 0.000 0.967 59 D HN 0.383 nan 8.370 nan 0.000 0.464 60 I N 1.097 121.721 120.570 0.091 0.000 2.163 60 I HA -0.289 3.881 4.170 0.001 0.000 0.243 60 I C 2.543 178.650 176.117 -0.016 0.000 1.085 60 I CA 1.227 62.517 61.300 -0.017 0.000 1.347 60 I CB -0.262 37.639 38.000 -0.166 0.000 1.044 60 I HN -0.055 nan 8.210 nan 0.000 0.408 61 Q N 0.220 120.046 119.800 0.043 0.000 2.167 61 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 61 Q C 2.108 178.149 176.000 0.067 0.000 0.970 61 Q CA 1.181 57.024 55.803 0.067 0.000 0.855 61 Q CB -0.095 28.699 28.738 0.093 0.000 0.911 61 Q HN 0.535 nan 8.270 nan 0.000 0.438 62 E N -0.049 120.193 120.200 0.069 0.000 2.077 62 E HA -0.167 4.183 4.350 0.001 0.000 0.193 62 E C 2.068 178.707 176.600 0.065 0.000 0.989 62 E CA 1.294 57.731 56.400 0.062 0.000 0.800 62 E CB 0.116 29.851 29.700 0.059 0.000 0.746 62 E HN 0.151 nan 8.360 nan 0.000 0.452 63 V N 1.362 121.334 119.914 0.096 0.000 2.307 63 V HA -0.243 3.878 4.120 0.001 0.000 0.245 63 V C 2.241 178.394 176.094 0.098 0.000 1.045 63 V CA 1.461 63.827 62.300 0.110 0.000 1.024 63 V CB -0.339 31.610 31.823 0.210 0.000 0.651 63 V HN 0.267 nan 8.190 nan 0.000 0.449 64 I N 0.610 121.236 120.570 0.093 0.000 2.493 64 I HA -0.171 4.000 4.170 0.001 0.000 0.254 64 I C 2.537 178.683 176.117 0.048 0.000 1.160 64 I CA 1.157 62.492 61.300 0.059 0.000 1.445 64 I CB -0.486 37.524 38.000 0.017 0.000 1.086 64 I HN 0.279 nan 8.210 nan 0.000 0.433 65 A N 0.674 123.524 122.820 0.049 0.000 2.125 65 A HA -0.200 4.120 4.320 0.001 0.000 0.219 65 A C 2.323 179.922 177.584 0.024 0.000 1.156 65 A CA 2.020 54.080 52.037 0.038 0.000 0.671 65 A CB -0.996 18.029 19.000 0.041 0.000 0.794 65 A HN 0.538 nan 8.150 nan 0.000 0.459 66 T N -2.259 112.309 114.554 0.023 0.000 3.085 66 T HA 0.285 4.635 4.350 0.001 0.000 0.263 66 T C 0.634 175.339 174.700 0.007 0.000 1.127 66 T CA -0.041 62.065 62.100 0.011 0.000 1.103 66 T CB -0.551 68.319 68.868 0.004 0.000 0.921 66 T HN 0.254 nan 8.240 nan 0.000 0.510 67 L N 1.124 122.355 121.223 0.013 0.000 2.453 67 L HA 0.461 4.802 4.340 0.001 0.000 0.261 67 L C 0.563 177.440 176.870 0.011 0.000 1.179 67 L CA -0.510 54.337 54.840 0.012 0.000 0.813 67 L CB 0.616 42.688 42.059 0.021 0.000 1.110 67 L HN 0.068 nan 8.230 nan 0.000 0.466 68 K N 1.484 121.891 120.400 0.012 0.000 2.395 68 K HA 0.511 4.832 4.320 0.001 0.000 0.247 68 K C -2.525 174.087 176.600 0.021 0.000 0.973 68 K CA -1.885 54.408 56.287 0.010 0.000 0.828 68 K CB 1.888 34.393 32.500 0.008 0.000 1.272 68 K HN 0.187 nan 8.250 nan 0.000 0.439 69 P HA 0.064 nan 4.420 nan 0.000 0.269 69 P C -0.195 177.140 177.300 0.057 0.000 1.217 69 P CA -0.185 62.938 63.100 0.038 0.000 0.783 69 P CB 0.384 32.096 31.700 0.019 0.000 0.898 70 L N 0.695 121.978 121.223 0.100 0.000 2.506 70 L HA -0.013 4.328 4.340 0.001 0.000 0.281 70 L C 1.244 178.204 176.870 0.151 0.000 1.228 70 L CA 0.131 55.054 54.840 0.140 0.000 0.850 70 L CB -0.231 41.964 42.059 0.226 0.000 1.110 70 L HN 0.484 nan 8.230 nan 0.000 0.496 71 E N 1.659 121.946 120.200 0.145 0.000 2.493 71 E HA 0.103 4.454 4.350 0.001 0.000 0.255 71 E C 0.999 177.720 176.600 0.203 0.000 0.999 71 E CA 0.815 57.294 56.400 0.132 0.000 0.934 71 E CB 0.179 29.945 29.700 0.110 0.000 0.940 71 E HN 0.766 nan 8.360 nan 0.000 0.473 72 G N 3.022 111.861 108.800 0.064 0.000 2.213 72 G HA2 -0.369 3.592 3.960 0.001 0.000 0.236 72 G HA3 -0.369 3.592 3.960 0.001 0.000 0.236 72 G C 0.946 175.554 174.900 -0.486 0.000 0.991 72 G CA 0.360 45.425 45.100 -0.058 0.000 0.629 72 G HN 0.791 nan 8.290 nan 0.000 0.517 73 A N 0.143 122.722 122.820 -0.402 0.000 1.930 73 A HA 0.356 4.676 4.320 0.001 0.000 0.217 73 A C 2.571 180.038 177.584 -0.196 0.000 1.175 73 A CA 2.541 54.313 52.037 -0.442 0.000 0.627 73 A CB -0.483 18.474 19.000 -0.071 0.000 0.815 73 A HN 1.078 nan 8.150 nan 0.000 0.443 74 V N 0.363 120.208 119.914 -0.115 0.000 2.287 74 V HA -0.251 3.870 4.120 0.001 0.000 0.248 74 V C 2.709 178.762 176.094 -0.070 0.000 1.053 74 V CA 2.293 64.550 62.300 -0.072 0.000 1.027 74 V CB -0.614 31.180 31.823 -0.049 0.000 0.646 74 V HN 0.688 nan 8.190 nan 0.000 0.447 75 E N -0.209 119.950 120.200 -0.069 0.000 2.077 75 E HA -0.256 4.095 4.350 0.001 0.000 0.193 75 E C 2.136 178.728 176.600 -0.014 0.000 0.989 75 E CA 1.678 58.061 56.400 -0.030 0.000 0.800 75 E CB -0.266 29.426 29.700 -0.014 0.000 0.746 75 E HN 0.567 nan 8.360 nan 0.000 0.452 76 F N 1.018 120.822 119.950 -0.243 0.000 2.134 76 F HA -0.184 4.343 4.527 0.001 0.000 0.299 76 F C 2.239 178.009 175.800 -0.051 0.000 1.097 76 F CA 1.242 59.115 58.000 -0.212 0.000 1.264 76 F CB -0.436 38.249 39.000 -0.525 0.000 1.001 76 F HN -0.150 nan 8.300 nan 0.000 0.479 77 V N 0.598 120.374 119.914 -0.230 0.000 2.332 77 V HA -0.315 3.805 4.120 0.001 0.000 0.248 77 V C 2.088 178.053 176.094 -0.215 0.000 1.055 77 V CA 2.278 64.426 62.300 -0.254 0.000 1.038 77 V CB -0.779 30.983 31.823 -0.102 0.000 0.651 77 V HN 0.264 nan 8.190 nan 0.000 0.450 78 D N -1.325 119.002 120.400 -0.122 0.000 2.117 78 D HA -0.219 4.421 4.640 0.001 0.000 0.197 78 D C 1.667 177.915 176.300 -0.086 0.000 0.987 78 D CA 1.380 55.328 54.000 -0.085 0.000 0.829 78 D CB -0.325 40.452 40.800 -0.039 0.000 0.961 78 D HN 0.659 nan 8.370 nan 0.000 0.460 79 W N 0.834 121.980 121.300 -0.255 0.000 2.358 79 W HA -0.159 4.501 4.660 0.001 0.000 0.303 79 W C 1.994 178.343 176.519 -0.283 0.000 1.208 79 W CA 0.874 58.080 57.345 -0.233 0.000 1.274 79 W CB -0.385 28.950 29.460 -0.209 0.000 1.138 79 W HN -0.017 nan 8.180 nan 0.000 0.515 80 L N 1.317 122.391 121.223 -0.248 0.000 2.093 80 L HA -0.085 4.256 4.340 0.001 0.000 0.208 80 L C 2.503 179.212 176.870 -0.267 0.000 1.085 80 L CA 1.869 56.492 54.840 -0.362 0.000 0.755 80 L CB -0.765 40.906 42.059 -0.647 0.000 0.904 80 L HN -0.072 nan 8.230 nan 0.000 0.435 81 R N -0.547 119.806 120.500 -0.245 0.000 2.189 81 R HA -0.106 4.235 4.340 0.001 0.000 0.223 81 R C 1.841 178.015 176.300 -0.211 0.000 1.092 81 R CA 1.060 57.051 56.100 -0.183 0.000 0.989 81 R CB -0.186 30.030 30.300 -0.141 0.000 0.876 81 R HN 0.543 nan 8.270 nan 0.000 0.457 82 E N -0.041 119.984 120.200 -0.292 0.000 2.347 82 E HA -0.124 4.227 4.350 0.001 0.000 0.196 82 E C 1.458 177.826 176.600 -0.387 0.000 1.008 82 E CA 0.766 56.977 56.400 -0.316 0.000 0.852 82 E CB 0.216 29.701 29.700 -0.359 0.000 0.783 82 E HN 0.253 nan 8.360 nan 0.000 0.505 83 R N -1.294 118.915 120.500 -0.485 0.000 2.453 83 R HA 0.220 4.561 4.340 0.001 0.000 0.233 83 R C -0.342 175.428 176.300 -0.883 0.000 0.895 83 R CA 0.023 55.694 56.100 -0.715 0.000 1.028 83 R CB 0.880 30.602 30.300 -0.963 0.000 1.255 83 R HN -0.075 nan 8.270 nan 0.000 0.571 84 F N -0.100 119.695 119.950 -0.258 0.000 2.662 84 F HA 0.325 4.852 4.527 0.001 0.000 0.312 84 F C -0.520 175.168 175.800 -0.187 0.000 1.113 84 F CA -1.265 56.623 58.000 -0.186 0.000 0.951 84 F CB 1.244 40.128 39.000 -0.195 0.000 1.344 84 F HN -0.351 nan 8.300 nan 0.000 0.462 85 Q N 1.779 121.596 119.800 0.028 0.000 2.288 85 Q HA 0.441 4.782 4.340 0.001 0.000 0.258 85 Q C -0.726 175.192 176.000 -0.137 0.000 0.957 85 Q CA -0.311 55.435 55.803 -0.095 0.000 0.919 85 Q CB 1.644 30.272 28.738 -0.184 0.000 1.185 85 Q HN 0.378 nan 8.270 nan 0.000 0.408 86 V N 3.313 123.145 119.914 -0.137 0.000 2.435 86 V HA 0.483 4.604 4.120 0.001 0.000 0.290 86 V C -0.088 175.922 176.094 -0.140 0.000 1.030 86 V CA -0.662 61.549 62.300 -0.148 0.000 0.881 86 V CB 1.965 33.706 31.823 -0.137 0.000 0.983 86 V HN 0.478 nan 8.190 nan 0.000 0.445 87 V N 5.666 125.490 119.914 -0.151 0.000 2.638 87 V HA 0.514 4.634 4.120 0.001 0.000 0.306 87 V C -0.522 175.555 176.094 -0.029 0.000 1.052 87 V CA -0.619 61.630 62.300 -0.086 0.000 0.885 87 V CB 2.128 33.863 31.823 -0.147 0.000 0.999 87 V HN 0.590 nan 8.190 nan 0.000 0.424 88 I N 5.421 126.001 120.570 0.016 0.000 2.353 88 I HA 0.490 4.660 4.170 0.001 0.000 0.293 88 I C -0.177 175.952 176.117 0.020 0.000 0.992 88 I CA -0.366 60.948 61.300 0.023 0.000 1.268 88 I CB 1.295 39.318 38.000 0.039 0.000 1.387 88 I HN 0.385 nan 8.210 nan 0.000 0.478 89 L N 4.675 125.897 121.223 -0.001 0.000 2.346 89 L HA 0.670 5.010 4.340 0.001 0.000 0.274 89 L C 0.042 176.867 176.870 -0.075 0.000 1.007 89 L CA -0.356 54.463 54.840 -0.036 0.000 0.818 89 L CB 2.022 44.068 42.059 -0.021 0.000 1.284 89 L HN 0.647 nan 8.230 nan 0.000 0.424 90 S N -0.013 115.597 115.700 -0.151 0.000 2.565 90 S HA 0.323 4.793 4.470 0.001 0.000 0.269 90 S C -0.761 173.672 174.600 -0.278 0.000 1.153 90 S CA -0.639 57.462 58.200 -0.166 0.000 0.835 90 S CB 1.809 64.924 63.200 -0.142 0.000 1.122 90 S HN 0.719 nan 8.310 nan 0.000 0.462 91 D N 1.655 121.932 120.400 -0.204 0.000 2.363 91 D HA 0.119 4.760 4.640 0.001 0.000 0.214 91 D C 0.697 176.865 176.300 -0.220 0.000 1.093 91 D CA 0.157 54.037 54.000 -0.200 0.000 0.837 91 D CB 0.737 41.479 40.800 -0.097 0.000 0.948 91 D HN 0.424 nan 8.370 nan 0.000 0.507 92 T N -0.477 113.931 114.554 -0.244 0.000 2.833 92 T HA 0.331 4.682 4.350 0.001 0.000 0.292 92 T C -0.511 173.867 174.700 -0.538 0.000 1.031 92 T CA -0.350 61.594 62.100 -0.260 0.000 0.937 92 T CB 0.549 69.450 68.868 0.056 0.000 1.256 92 T HN -0.242 nan 8.240 nan 0.000 0.551 93 F N 0.541 120.478 119.950 -0.022 0.000 2.443 93 F HA 0.433 4.962 4.527 0.003 0.000 0.335 93 F C 0.736 176.452 175.800 -0.140 0.000 1.104 93 F CA -0.897 57.007 58.000 -0.160 0.000 1.013 93 F CB 0.815 39.577 39.000 -0.397 0.000 1.136 93 F HN 0.666 nan 8.300 nan 0.000 0.470 94 Y N 0.533 120.921 120.300 0.148 0.000 2.132 94 Y HA -0.298 4.252 4.550 0.001 0.000 0.280 94 Y C 1.970 177.942 175.900 0.120 0.000 1.193 94 Y CA 1.725 59.892 58.100 0.112 0.000 1.157 94 Y CB -0.224 38.285 38.460 0.081 0.000 0.966 94 Y HN 0.589 nan 8.280 nan 0.000 0.511 95 E N -1.152 119.180 120.200 0.219 0.000 2.208 95 E HA -0.100 4.251 4.350 0.001 0.000 0.193 95 E C 1.660 178.428 176.600 0.279 0.000 0.988 95 E CA 0.782 57.285 56.400 0.170 0.000 0.828 95 E CB -0.286 29.442 29.700 0.046 0.000 0.763 95 E HN 0.354 nan 8.360 nan 0.000 0.478 96 F N 0.182 120.240 119.950 0.180 0.000 2.293 96 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 96 F C 2.332 178.202 175.800 0.117 0.000 1.089 96 F CA 0.997 59.072 58.000 0.125 0.000 1.377 96 F CB -0.922 38.189 39.000 0.185 0.000 1.051 96 F HN -0.005 nan 8.300 nan 0.000 0.511 97 S N -0.968 114.923 115.700 0.318 0.000 2.501 97 S HA -0.101 4.370 4.470 0.001 0.000 0.220 97 S C 1.865 176.595 174.600 0.216 0.000 0.997 97 S CA 0.280 58.612 58.200 0.221 0.000 0.919 97 S CB -0.525 62.769 63.200 0.156 0.000 0.778 97 S HN 0.429 nan 8.310 nan 0.000 0.523 98 Q N 2.015 121.970 119.800 0.258 0.000 2.112 98 Q HA -0.083 4.257 4.340 0.001 0.000 0.206 98 Q C -0.879 175.255 176.000 0.223 0.000 0.987 98 Q CA 1.887 57.869 55.803 0.299 0.000 0.858 98 Q CB -0.967 27.945 28.738 0.289 0.000 0.905 98 Q HN 0.483 nan 8.270 nan 0.000 0.420 99 P HA -0.097 nan 4.420 nan 0.000 0.221 99 P C 0.807 178.116 177.300 0.016 0.000 1.150 99 P CA 0.988 64.134 63.100 0.078 0.000 0.800 99 P CB 0.044 31.790 31.700 0.078 0.000 0.787 100 L N -2.025 119.222 121.223 0.039 0.000 2.127 100 L HA -0.052 4.289 4.340 0.001 0.000 0.203 100 L C 2.263 179.105 176.870 -0.046 0.000 1.080 100 L CA 0.989 55.834 54.840 0.007 0.000 0.768 100 L CB -0.721 41.367 42.059 0.048 0.000 0.924 100 L HN -0.075 nan 8.230 nan 0.000 0.444 101 M N -0.502 119.093 119.600 -0.008 0.000 2.149 101 M HA -0.216 4.265 4.480 0.001 0.000 0.261 101 M C 2.280 178.286 176.300 -0.490 0.000 1.064 101 M CA 1.497 56.763 55.300 -0.057 0.000 1.102 101 M CB -1.354 31.380 32.600 0.223 0.000 1.369 101 M HN 0.200 nan 8.290 nan 0.000 0.408 102 R N 0.580 120.609 120.500 -0.786 0.000 2.105 102 R HA -0.181 4.160 4.340 0.001 0.000 0.239 102 R C 1.930 177.880 176.300 -0.583 0.000 1.135 102 R CA 1.549 56.892 56.100 -1.261 0.000 0.967 102 R CB -0.062 29.840 30.300 -0.663 0.000 0.861 102 R HN 0.522 nan 8.270 nan 0.000 0.442 103 Q N -0.234 119.379 119.800 -0.312 0.000 2.436 103 Q HA -0.027 4.314 4.340 0.001 0.000 0.209 103 Q C 1.303 177.216 176.000 -0.144 0.000 0.965 103 Q CA 0.630 56.329 55.803 -0.174 0.000 0.910 103 Q CB 0.312 28.991 28.738 -0.098 0.000 0.980 103 Q HN 0.396 nan 8.270 nan 0.000 0.491 104 L N -1.069 120.054 121.223 -0.166 0.000 2.667 104 L HA 0.298 4.639 4.340 0.001 0.000 0.232 104 L C 0.842 177.653 176.870 -0.098 0.000 1.138 104 L CA 0.083 54.862 54.840 -0.101 0.000 0.921 104 L CB 0.395 42.422 42.059 -0.054 0.000 1.180 104 L HN 0.262 nan 8.230 nan 0.000 0.487 105 G N -0.534 108.169 108.800 -0.162 0.000 2.149 105 G HA2 -0.323 3.638 3.960 0.001 0.000 0.235 105 G HA3 -0.323 3.638 3.960 0.001 0.000 0.235 105 G C 0.233 175.168 174.900 0.059 0.000 1.018 105 G CA -0.347 44.709 45.100 -0.073 0.000 0.728 105 G HN 0.188 nan 8.290 nan 0.000 0.508 106 F N -1.144 118.816 119.950 0.016 0.000 2.866 106 F HA -0.140 4.388 4.527 0.001 0.000 0.254 106 F C -0.366 175.444 175.800 0.017 0.000 1.009 106 F CA 0.360 58.374 58.000 0.024 0.000 0.907 106 F CB -1.736 37.278 39.000 0.023 0.000 0.859 106 F HN 0.403 nan 8.300 nan 0.000 0.842 107 P HA 0.089 nan 4.420 nan 0.000 0.272 107 P C 0.202 177.574 177.300 0.119 0.000 1.223 107 P CA -0.088 63.069 63.100 0.094 0.000 0.784 107 P CB 0.604 32.328 31.700 0.039 0.000 0.923 108 T N 2.438 117.040 114.554 0.080 0.000 2.849 108 T HA 0.086 4.437 4.350 0.001 0.000 0.289 108 T C 0.230 175.000 174.700 0.116 0.000 1.010 108 T CA 0.508 62.665 62.100 0.094 0.000 1.161 108 T CB -0.365 68.546 68.868 0.071 0.000 0.989 108 T HN 0.293 nan 8.240 nan 0.000 0.523 109 L N 5.531 126.857 121.223 0.171 0.000 2.376 109 L HA 0.552 4.893 4.340 0.001 0.000 0.275 109 L C -1.217 175.779 176.870 0.210 0.000 0.987 109 L CA -0.490 54.453 54.840 0.172 0.000 0.828 109 L CB 1.211 43.404 42.059 0.224 0.000 1.249 109 L HN 0.567 nan 8.230 nan 0.000 0.409 110 L N 6.358 127.630 121.223 0.083 0.000 2.277 110 L HA 0.669 5.009 4.340 0.001 0.000 0.284 110 L C -0.172 176.594 176.870 -0.174 0.000 1.028 110 L CA -0.537 54.330 54.840 0.044 0.000 0.835 110 L CB 0.838 42.929 42.059 0.053 0.000 1.215 110 L HN 0.915 nan 8.230 nan 0.000 0.425 111 C N -0.375 118.711 119.300 -0.357 0.000 3.214 111 C HA 0.612 5.073 4.460 0.001 0.000 0.378 111 C C 0.019 174.632 174.990 -0.630 0.000 2.231 111 C CA -0.802 57.815 59.018 -0.667 0.000 1.192 111 C CB 1.969 29.270 27.740 -0.732 0.000 2.621 111 C HN 0.662 nan 8.230 nan 0.000 0.433 112 H N 0.675 119.507 119.070 -0.397 0.000 2.645 112 H HA 0.794 5.351 4.556 0.001 0.000 0.308 112 H C -0.764 174.630 175.328 0.111 0.000 1.495 112 H CA -0.093 55.878 56.048 -0.128 0.000 1.518 112 H CB 0.919 30.535 29.762 -0.244 0.000 1.752 112 H HN 0.710 nan 8.280 nan 0.000 0.797 113 K N 0.281 121.020 120.400 0.565 0.000 2.523 113 K HA 0.385 4.706 4.320 0.001 0.000 0.257 113 K C -1.513 175.295 176.600 0.345 0.000 0.932 113 K CA -0.479 56.095 56.287 0.479 0.000 0.812 113 K CB 1.388 34.112 32.500 0.374 0.000 1.326 113 K HN 0.407 nan 8.250 nan 0.000 0.433 114 L N 1.888 123.169 121.223 0.095 0.000 2.439 114 L HA 0.452 4.793 4.340 0.001 0.000 0.259 114 L C 0.151 177.000 176.870 -0.035 0.000 1.129 114 L CA -0.649 54.113 54.840 -0.131 0.000 0.803 114 L CB 1.325 43.202 42.059 -0.303 0.000 1.161 114 L HN 0.681 nan 8.230 nan 0.000 0.462 115 E N 2.242 122.408 120.200 -0.058 0.000 2.109 115 E HA 0.335 4.685 4.350 0.001 0.000 0.278 115 E C -1.285 175.297 176.600 -0.029 0.000 0.954 115 E CA -0.680 55.701 56.400 -0.033 0.000 0.779 115 E CB 0.950 30.626 29.700 -0.041 0.000 1.093 115 E HN 0.257 nan 8.360 nan 0.000 0.401 116 I N 4.726 125.288 120.570 -0.013 0.000 2.406 116 I HA 0.152 4.322 4.170 0.001 0.000 0.290 116 I C 0.248 176.366 176.117 0.001 0.000 0.999 116 I CA -0.951 60.347 61.300 -0.003 0.000 1.124 116 I CB 0.987 38.990 38.000 0.006 0.000 1.289 116 I HN 0.614 nan 8.210 nan 0.000 0.441 117 D N 4.402 124.805 120.400 0.005 0.000 2.433 117 D HA 0.065 4.706 4.640 0.001 0.000 0.255 117 D C 0.460 176.765 176.300 0.008 0.000 1.226 117 D CA -0.281 53.722 54.000 0.005 0.000 1.015 117 D CB 0.965 41.769 40.800 0.006 0.000 1.091 117 D HN 0.379 nan 8.370 nan 0.000 0.527 118 D N -0.923 119.481 120.400 0.007 0.000 2.350 118 D HA -0.066 4.574 4.640 0.001 0.000 0.216 118 D C 0.728 177.035 176.300 0.012 0.000 0.968 118 D CA 0.750 54.755 54.000 0.008 0.000 0.894 118 D CB 0.105 40.908 40.800 0.006 0.000 0.909 118 D HN 0.257 nan 8.370 nan 0.000 0.520 119 S N 0.243 115.952 115.700 0.015 0.000 2.577 119 S HA -0.001 4.470 4.470 0.001 0.000 0.219 119 S C 0.364 174.979 174.600 0.025 0.000 0.962 119 S CA -0.232 57.980 58.200 0.019 0.000 0.921 119 S CB 0.670 63.882 63.200 0.019 0.000 0.789 119 S HN 0.112 nan 8.310 nan 0.000 0.497 120 D N 1.270 121.685 120.400 0.025 0.000 3.099 120 D HA -0.158 4.483 4.640 0.001 0.000 0.213 120 D C -0.121 176.202 176.300 0.038 0.000 1.121 120 D CA 0.631 54.650 54.000 0.032 0.000 0.951 120 D CB -0.904 39.917 40.800 0.036 0.000 1.102 120 D HN 0.408 nan 8.370 nan 0.000 0.423 121 R N -0.236 120.285 120.500 0.034 0.000 2.441 121 R HA 0.490 4.831 4.340 0.001 0.000 0.284 121 R C 0.025 176.345 176.300 0.033 0.000 1.070 121 R CA -0.692 55.432 56.100 0.040 0.000 1.047 121 R CB 1.274 31.595 30.300 0.035 0.000 1.016 121 R HN -0.067 nan 8.270 nan 0.000 0.477 122 V N 4.341 124.281 119.914 0.043 0.000 2.415 122 V HA -0.005 4.116 4.120 0.001 0.000 0.267 122 V C 1.214 177.316 176.094 0.013 0.000 1.042 122 V CA 0.054 62.367 62.300 0.021 0.000 1.000 122 V CB 0.862 32.708 31.823 0.039 0.000 1.015 122 V HN 0.776 nan 8.190 nan 0.000 0.478 123 V N 1.854 121.765 119.914 -0.004 0.000 3.605 123 V HA 0.801 4.922 4.120 0.001 0.000 0.284 123 V C 0.695 176.782 176.094 -0.012 0.000 1.386 123 V CA 0.781 63.080 62.300 -0.002 0.000 1.053 123 V CB 0.076 31.897 31.823 -0.003 0.000 0.857 123 V HN 0.927 nan 8.190 nan 0.000 0.436 124 G N -0.005 108.781 108.800 -0.023 0.000 2.428 124 G HA2 0.570 4.530 3.960 0.001 0.000 0.304 124 G HA3 0.570 4.530 3.960 0.001 0.000 0.304 124 G C -1.834 173.060 174.900 -0.010 0.000 1.303 124 G CA -0.156 44.933 45.100 -0.018 0.000 0.825 124 G HN 0.900 nan 8.290 nan 0.000 0.484 125 Y N -1.226 118.980 120.300 -0.158 0.000 2.597 125 Y HA 0.798 5.348 4.550 0.000 0.000 0.340 125 Y C -0.864 175.031 175.900 -0.008 0.000 1.097 125 Y CA -1.321 56.672 58.100 -0.179 0.000 1.037 125 Y CB 1.526 39.763 38.460 -0.371 0.000 1.305 125 Y HN 0.740 nan 8.280 nan 0.000 0.463 126 Q N 3.553 123.416 119.800 0.105 0.000 2.292 126 Q HA 0.562 4.903 4.340 0.001 0.000 0.270 126 Q C -1.772 174.356 176.000 0.214 0.000 1.024 126 Q CA -0.862 54.965 55.803 0.040 0.000 0.768 126 Q CB 2.585 31.345 28.738 0.037 0.000 1.250 126 Q HN 0.838 nan 8.270 nan 0.000 0.447 127 L N 2.851 124.122 121.223 0.080 0.000 2.331 127 L HA 0.325 4.666 4.340 0.001 0.000 0.278 127 L C 1.666 178.612 176.870 0.126 0.000 1.106 127 L CA -0.430 54.339 54.840 -0.119 0.000 0.824 127 L CB 0.804 42.725 42.059 -0.230 0.000 1.142 127 L HN 0.760 nan 8.230 nan 0.000 0.443 128 R N 2.061 122.811 120.500 0.417 0.000 2.075 128 R HA -0.068 4.272 4.340 0.001 0.000 0.232 128 R C 0.168 176.551 176.300 0.139 0.000 1.126 128 R CA 1.372 57.618 56.100 0.245 0.000 0.963 128 R CB 0.344 30.770 30.300 0.211 0.000 0.858 128 R HN 0.855 nan 8.270 nan 0.000 0.435 129 Q N -1.181 118.711 119.800 0.154 0.000 2.829 129 Q HA 0.147 4.488 4.340 0.001 0.000 0.296 129 Q C -1.814 174.238 176.000 0.087 0.000 0.893 129 Q CA -1.026 54.826 55.803 0.082 0.000 0.772 129 Q CB 0.916 29.683 28.738 0.047 0.000 1.489 129 Q HN -0.058 nan 8.270 nan 0.000 0.420 130 K N 0.699 121.125 120.400 0.043 0.000 2.355 130 K HA 0.043 4.363 4.320 0.001 0.000 0.270 130 K C -0.672 175.941 176.600 0.021 0.000 1.003 130 K CA 0.689 56.993 56.287 0.028 0.000 0.957 130 K CB 0.249 32.758 32.500 0.014 0.000 0.939 130 K HN 0.623 nan 8.250 nan 0.000 0.482 131 D N 3.045 123.451 120.400 0.010 0.000 2.689 131 D HA -0.131 4.510 4.640 0.001 0.000 0.237 131 D C -1.714 174.575 176.300 -0.017 0.000 1.148 131 D CA 0.581 54.574 54.000 -0.011 0.000 0.656 131 D CB -0.572 40.218 40.800 -0.017 0.000 1.050 131 D HN 0.596 nan 8.370 nan 0.000 0.426 132 P HA -0.173 nan 4.420 nan 0.000 0.218 132 P C 1.447 178.710 177.300 -0.063 0.000 1.149 132 P CA 1.003 64.080 63.100 -0.038 0.000 0.817 132 P CB 0.317 31.967 31.700 -0.084 0.000 0.785 133 K N -0.011 120.347 120.400 -0.070 0.000 2.031 133 K HA -0.072 4.249 4.320 0.001 0.000 0.205 133 K C 2.546 179.121 176.600 -0.041 0.000 1.049 133 K CA 0.749 57.000 56.287 -0.060 0.000 0.939 133 K CB -0.305 32.150 32.500 -0.076 0.000 0.717 133 K HN 0.015 nan 8.250 nan 0.000 0.438 134 R N 1.260 121.730 120.500 -0.050 0.000 2.091 134 R HA -0.160 4.181 4.340 0.001 0.000 0.238 134 R C 2.129 178.410 176.300 -0.032 0.000 1.136 134 R CA 1.439 57.513 56.100 -0.044 0.000 0.959 134 R CB 0.074 30.347 30.300 -0.046 0.000 0.856 134 R HN 0.150 nan 8.270 nan 0.000 0.437 135 Q N -0.060 119.719 119.800 -0.035 0.000 2.224 135 Q HA -0.045 4.296 4.340 0.001 0.000 0.203 135 Q C 2.110 178.075 176.000 -0.059 0.000 0.970 135 Q CA 1.401 57.180 55.803 -0.041 0.000 0.865 135 Q CB -0.024 28.692 28.738 -0.037 0.000 0.922 135 Q HN 0.298 nan 8.270 nan 0.000 0.445 136 S N 0.339 116.011 115.700 -0.046 0.000 2.368 136 S HA -0.077 4.394 4.470 0.001 0.000 0.224 136 S C 2.188 176.798 174.600 0.018 0.000 1.029 136 S CA 0.946 59.110 58.200 -0.060 0.000 0.988 136 S CB -0.158 63.062 63.200 0.034 0.000 0.838 136 S HN 0.140 nan 8.310 nan 0.000 0.462 137 V N 2.219 122.185 119.914 0.086 0.000 2.332 137 V HA -0.193 3.927 4.120 0.001 0.000 0.248 137 V C 2.057 178.204 176.094 0.088 0.000 1.055 137 V CA 1.589 63.974 62.300 0.142 0.000 1.038 137 V CB -0.701 31.151 31.823 0.049 0.000 0.651 137 V HN 0.440 nan 8.190 nan 0.000 0.450 138 I N 0.446 121.019 120.570 0.005 0.000 2.208 138 I HA -0.280 3.891 4.170 0.001 0.000 0.245 138 I C 2.654 178.746 176.117 -0.042 0.000 1.097 138 I CA 1.569 62.857 61.300 -0.019 0.000 1.363 138 I CB -0.587 37.391 38.000 -0.035 0.000 1.051 138 I HN 0.295 nan 8.210 nan 0.000 0.413 139 A N 0.685 123.429 122.820 -0.126 0.000 1.908 139 A HA -0.210 4.111 4.320 0.001 0.000 0.218 139 A C 2.045 179.500 177.584 -0.214 0.000 1.181 139 A CA 1.642 53.540 52.037 -0.232 0.000 0.627 139 A CB -0.971 17.791 19.000 -0.397 0.000 0.818 139 A HN 0.350 nan 8.150 nan 0.000 0.445 140 F N 0.193 120.176 119.950 0.055 0.000 2.234 140 F HA -0.050 4.478 4.527 0.001 0.000 0.299 140 F C 2.204 178.119 175.800 0.190 0.000 1.087 140 F CA 1.453 59.528 58.000 0.124 0.000 1.340 140 F CB -0.289 38.754 39.000 0.072 0.000 1.031 140 F HN 0.149 nan 8.300 nan 0.000 0.500 141 K N 0.023 120.576 120.400 0.254 0.000 2.148 141 K HA -0.127 4.194 4.320 0.001 0.000 0.204 141 K C 2.219 178.821 176.600 0.004 0.000 1.050 141 K CA 1.477 57.867 56.287 0.172 0.000 0.942 141 K CB -0.370 32.195 32.500 0.109 0.000 0.724 141 K HN 0.287 nan 8.250 nan 0.000 0.446 142 S N 0.735 116.423 115.700 -0.020 0.000 2.474 142 S HA -0.043 4.428 4.470 0.001 0.000 0.235 142 S C 1.511 176.053 174.600 -0.096 0.000 0.997 142 S CA 0.679 58.813 58.200 -0.110 0.000 0.949 142 S CB -0.195 62.966 63.200 -0.065 0.000 0.766 142 S HN 0.218 nan 8.310 nan 0.000 0.517 143 L N -0.307 120.965 121.223 0.082 0.000 2.700 143 L HA 0.374 4.715 4.340 0.001 0.000 0.234 143 L C -0.259 176.759 176.870 0.247 0.000 1.156 143 L CA -0.320 54.666 54.840 0.244 0.000 0.946 143 L CB -0.646 41.675 42.059 0.436 0.000 1.216 143 L HN 0.217 nan 8.230 nan 0.000 0.493 144 Y N -3.005 117.321 120.300 0.043 0.000 4.366 144 Y HA -0.298 4.253 4.550 0.001 0.000 0.236 144 Y C 0.029 175.824 175.900 -0.174 0.000 1.142 144 Y CA 0.034 58.096 58.100 -0.064 0.000 2.024 144 Y CB -2.958 35.425 38.460 -0.129 0.000 1.621 144 Y HN 0.120 nan 8.280 nan 0.000 0.694 145 Y N 0.414 120.839 120.300 0.208 0.000 2.299 145 Y HA 0.418 4.969 4.550 0.001 0.000 0.326 145 Y C 1.020 177.010 175.900 0.151 0.000 1.164 145 Y CA -0.896 57.305 58.100 0.168 0.000 1.234 145 Y CB 0.669 39.234 38.460 0.176 0.000 1.219 145 Y HN 0.056 nan 8.280 nan 0.000 0.497 146 R N 1.804 122.426 120.500 0.202 0.000 2.390 146 R HA 0.543 4.884 4.340 0.001 0.000 0.291 146 R C -1.665 174.834 176.300 0.331 0.000 1.070 146 R CA -0.319 55.815 56.100 0.057 0.000 1.014 146 R CB 0.445 30.693 30.300 -0.087 0.000 1.007 146 R HN 0.545 nan 8.270 nan 0.000 0.466 147 V N 6.905 127.152 119.914 0.555 0.000 2.417 147 V HA 0.380 4.501 4.120 0.001 0.000 0.291 147 V C -0.069 176.139 176.094 0.190 0.000 1.024 147 V CA -0.676 61.793 62.300 0.281 0.000 0.861 147 V CB 1.620 33.565 31.823 0.204 0.000 0.985 147 V HN 0.686 nan 8.190 nan 0.000 0.436 148 I N 4.284 124.918 120.570 0.107 0.000 2.362 148 I HA 0.758 4.928 4.170 0.001 0.000 0.289 148 I C 0.303 176.417 176.117 -0.004 0.000 0.994 148 I CA -0.317 60.986 61.300 0.005 0.000 1.158 148 I CB 1.652 39.628 38.000 -0.039 0.000 1.315 148 I HN 0.686 nan 8.210 nan 0.000 0.451 149 A N 5.092 127.850 122.820 -0.102 0.000 2.356 149 A HA 0.972 5.293 4.320 0.001 0.000 0.323 149 A C -0.764 176.734 177.584 -0.145 0.000 1.119 149 A CA -0.582 51.410 52.037 -0.074 0.000 0.790 149 A CB 1.651 20.588 19.000 -0.105 0.000 1.273 149 A HN 0.783 nan 8.150 nan 0.000 0.452 150 A N 0.409 123.213 122.820 -0.026 0.000 2.414 150 A HA 0.927 5.248 4.320 0.001 0.000 0.306 150 A C -0.059 177.514 177.584 -0.017 0.000 1.054 150 A CA 0.012 52.026 52.037 -0.039 0.000 0.724 150 A CB 1.621 20.671 19.000 0.084 0.000 1.267 150 A HN 2.224 nan 8.150 nan 0.000 0.418 151 G N -0.135 108.644 108.800 -0.036 0.000 2.684 151 G HA2 0.555 4.516 3.960 0.001 0.000 0.290 151 G HA3 0.555 4.516 3.960 0.001 0.000 0.290 151 G C -0.656 174.260 174.900 0.027 0.000 1.425 151 G CA 0.192 45.282 45.100 -0.017 0.000 0.822 151 G HN 0.735 nan 8.290 nan 0.000 0.482 152 D N -1.865 118.557 120.400 0.037 0.000 2.500 152 D HA 0.139 4.779 4.640 0.001 0.000 0.217 152 D C 0.818 177.133 176.300 0.024 0.000 1.159 152 D CA 0.546 54.578 54.000 0.054 0.000 0.828 152 D CB 0.658 41.510 40.800 0.087 0.000 1.039 152 D HN 0.557 nan 8.370 nan 0.000 0.512 153 S N -1.148 114.548 115.700 -0.006 0.000 2.632 153 S HA 0.318 4.789 4.470 0.001 0.000 0.289 153 S C 0.533 175.129 174.600 -0.007 0.000 1.115 153 S CA -0.749 57.463 58.200 0.020 0.000 0.889 153 S CB 1.579 64.794 63.200 0.026 0.000 1.116 153 S HN -0.015 nan 8.310 nan 0.000 0.486 154 Y N 2.372 122.640 120.300 -0.054 0.000 2.151 154 Y HA -0.148 4.403 4.550 0.001 0.000 0.284 154 Y C 2.066 177.899 175.900 -0.111 0.000 1.166 154 Y CA 2.437 60.493 58.100 -0.074 0.000 1.163 154 Y CB -0.469 38.002 38.460 0.019 0.000 0.974 154 Y HN 0.744 nan 8.280 nan 0.000 0.511 155 N N 0.387 119.062 118.700 -0.041 0.000 2.244 155 N HA -0.158 4.582 4.740 0.001 0.000 0.183 155 N C 1.114 176.496 175.510 -0.213 0.000 1.016 155 N CA 1.411 54.383 53.050 -0.130 0.000 0.866 155 N CB -0.426 38.054 38.487 -0.012 0.000 0.980 155 N HN 0.479 nan 8.380 nan 0.000 0.430 156 D N -0.154 120.130 120.400 -0.194 0.000 2.354 156 D HA -0.100 4.541 4.640 0.001 0.000 0.216 156 D C 1.712 177.813 176.300 -0.332 0.000 0.970 156 D CA 0.916 54.785 54.000 -0.219 0.000 0.905 156 D CB -0.328 40.364 40.800 -0.182 0.000 0.903 156 D HN 0.463 nan 8.370 nan 0.000 0.508 157 T N -1.803 112.471 114.554 -0.466 0.000 2.962 157 T HA -0.156 4.195 4.350 0.001 0.000 0.270 157 T C 2.053 176.568 174.700 -0.309 0.000 1.088 157 T CA 1.678 63.452 62.100 -0.543 0.000 1.127 157 T CB -0.564 67.668 68.868 -1.059 0.000 0.883 157 T HN 0.217 nan 8.240 nan 0.000 0.493 158 T N 0.450 114.856 114.554 -0.248 0.000 2.737 158 T HA -0.060 4.290 4.350 0.001 0.000 0.265 158 T C 2.015 176.642 174.700 -0.121 0.000 1.038 158 T CA 1.194 63.215 62.100 -0.132 0.000 1.144 158 T CB -0.610 68.197 68.868 -0.101 0.000 0.866 158 T HN 0.399 nan 8.240 nan 0.000 0.434 159 M N 0.858 120.367 119.600 -0.152 0.000 2.080 159 M HA -0.033 4.448 4.480 0.001 0.000 0.260 159 M C 2.218 178.403 176.300 -0.192 0.000 1.068 159 M CA 1.798 57.013 55.300 -0.142 0.000 1.109 159 M CB -0.424 32.094 32.600 -0.137 0.000 1.342 159 M HN 0.297 nan 8.290 nan 0.000 0.405 160 L N -0.571 120.453 121.223 -0.332 0.000 2.083 160 L HA -0.166 4.174 4.340 0.001 0.000 0.209 160 L C 2.452 179.150 176.870 -0.288 0.000 1.083 160 L CA 1.124 55.638 54.840 -0.543 0.000 0.752 160 L CB -0.696 40.628 42.059 -1.226 0.000 0.899 160 L HN 0.337 nan 8.230 nan 0.000 0.433 161 S N -0.620 115.061 115.700 -0.032 0.000 2.406 161 S HA -0.169 4.301 4.470 0.001 0.000 0.228 161 S C 1.855 176.485 174.600 0.050 0.000 1.020 161 S CA 1.050 59.364 58.200 0.190 0.000 0.965 161 S CB -0.034 63.284 63.200 0.196 0.000 0.798 161 S HN 0.339 nan 8.310 nan 0.000 0.488 162 E N 1.916 122.098 120.200 -0.030 0.000 2.107 162 E HA 0.160 4.511 4.350 0.001 0.000 0.191 162 E C 0.775 177.295 176.600 -0.132 0.000 0.982 162 E CA 0.589 56.950 56.400 -0.065 0.000 0.809 162 E CB -0.268 29.396 29.700 -0.060 0.000 0.756 162 E HN 0.456 nan 8.360 nan 0.000 0.459 163 A N 0.228 122.975 122.820 -0.121 0.000 2.429 163 A HA -0.015 4.305 4.320 0.001 0.000 0.242 163 A C 0.630 178.108 177.584 -0.177 0.000 1.088 163 A CA 0.251 52.203 52.037 -0.142 0.000 0.784 163 A CB -0.059 18.890 19.000 -0.085 0.000 1.038 163 A HN 0.448 nan 8.150 nan 0.000 0.501 164 H N 0.113 119.216 119.070 0.054 0.000 2.462 164 H HA 0.191 4.748 4.556 0.001 0.000 0.292 164 H C 0.749 176.114 175.328 0.063 0.000 1.049 164 H CA 1.545 57.631 56.048 0.065 0.000 1.334 164 H CB 0.033 29.839 29.762 0.073 0.000 1.404 164 H HN 0.732 nan 8.280 nan 0.000 0.544 165 A N 0.394 123.287 122.820 0.121 0.000 2.488 165 A HA 0.599 4.920 4.320 0.001 0.000 0.298 165 A C -0.073 177.489 177.584 -0.037 0.000 1.044 165 A CA -0.058 52.020 52.037 0.069 0.000 0.693 165 A CB 1.806 20.830 19.000 0.040 0.000 1.272 165 A HN 0.256 nan 8.150 nan 0.000 0.402 166 G N 0.470 109.260 108.800 -0.017 0.000 2.482 166 G HA2 0.656 4.616 3.960 0.001 0.000 0.317 166 G HA3 0.656 4.616 3.960 0.001 0.000 0.317 166 G C -1.075 173.708 174.900 -0.194 0.000 1.241 166 G CA -0.554 44.366 45.100 -0.300 0.000 0.967 166 G HN 0.686 nan 8.290 nan 0.000 0.482 167 I N 1.018 121.416 120.570 -0.285 0.000 2.533 167 I HA 0.327 4.497 4.170 0.001 0.000 0.290 167 I C -0.529 175.526 176.117 -0.104 0.000 1.056 167 I CA -0.617 60.592 61.300 -0.152 0.000 1.057 167 I CB 2.444 40.294 38.000 -0.251 0.000 1.240 167 I HN 0.124 nan 8.210 nan 0.000 0.423 168 L N 5.755 126.987 121.223 0.016 0.000 2.275 168 L HA 0.438 4.778 4.340 0.001 0.000 0.288 168 L C -1.008 175.929 176.870 0.112 0.000 1.046 168 L CA -0.371 54.496 54.840 0.046 0.000 0.805 168 L CB 1.113 43.229 42.059 0.096 0.000 1.193 168 L HN 0.433 nan 8.230 nan 0.000 0.426 169 F N 3.292 123.207 119.950 -0.058 0.000 2.477 169 F HA 0.393 4.920 4.527 0.001 0.000 0.335 169 F C 0.595 176.398 175.800 0.006 0.000 1.130 169 F CA -0.473 57.478 58.000 -0.080 0.000 0.948 169 F CB 0.277 39.228 39.000 -0.083 0.000 1.154 169 F HN 0.489 nan 8.300 nan 0.000 0.439 170 H N 2.661 121.392 119.070 -0.566 0.000 2.741 170 H HA -0.204 4.353 4.556 0.001 0.000 0.305 170 H C 0.041 175.257 175.328 -0.187 0.000 1.169 170 H CA 0.681 56.465 56.048 -0.439 0.000 1.144 170 H CB -1.103 28.301 29.762 -0.597 0.000 1.397 170 H HN 0.674 nan 8.280 nan 0.000 0.409 171 A N 1.006 123.808 122.820 -0.030 0.000 2.322 171 A HA 0.527 4.848 4.320 0.001 0.000 0.269 171 A C -1.651 175.944 177.584 0.017 0.000 1.094 171 A CA -1.126 50.922 52.037 0.018 0.000 0.807 171 A CB 0.519 19.546 19.000 0.045 0.000 1.047 171 A HN 0.041 nan 8.150 nan 0.000 0.487 172 P HA 0.093 nan 4.420 nan 0.000 0.272 172 P C 0.759 178.088 177.300 0.048 0.000 1.223 172 P CA -0.266 62.854 63.100 0.034 0.000 0.784 172 P CB 0.542 32.271 31.700 0.047 0.000 0.923 173 E N 1.726 121.942 120.200 0.028 0.000 2.097 173 E HA -0.339 4.011 4.350 0.001 0.000 0.196 173 E C 1.193 177.830 176.600 0.062 0.000 1.000 173 E CA 1.533 57.953 56.400 0.032 0.000 0.804 173 E CB -0.175 29.531 29.700 0.010 0.000 0.740 173 E HN 0.291 nan 8.360 nan 0.000 0.454 174 N N 0.108 118.850 118.700 0.069 0.000 2.120 174 N HA -0.132 4.608 4.740 0.001 0.000 0.188 174 N C 1.894 177.516 175.510 0.187 0.000 1.024 174 N CA 1.331 54.436 53.050 0.092 0.000 0.852 174 N CB -0.240 38.287 38.487 0.066 0.000 1.003 174 N HN 0.095 nan 8.380 nan 0.000 0.424 175 V N 1.597 121.649 119.914 0.231 0.000 2.307 175 V HA -0.142 3.979 4.120 0.001 0.000 0.245 175 V C 2.293 178.607 176.094 0.368 0.000 1.045 175 V CA 1.057 63.581 62.300 0.374 0.000 1.024 175 V CB -0.393 31.576 31.823 0.243 0.000 0.651 175 V HN 0.209 nan 8.190 nan 0.000 0.449 176 I N -0.162 120.535 120.570 0.210 0.000 2.151 176 I HA -0.302 3.869 4.170 0.001 0.000 0.243 176 I C 2.775 178.980 176.117 0.147 0.000 1.080 176 I CA 1.874 63.275 61.300 0.169 0.000 1.339 176 I CB -0.418 37.639 38.000 0.095 0.000 1.039 176 I HN 0.238 nan 8.210 nan 0.000 0.409 177 R N 0.213 120.777 120.500 0.108 0.000 2.119 177 R HA -0.065 4.276 4.340 0.001 0.000 0.222 177 R C 1.962 178.265 176.300 0.006 0.000 1.088 177 R CA 0.721 56.849 56.100 0.046 0.000 0.984 177 R CB -0.088 30.227 30.300 0.025 0.000 0.884 177 R HN 0.343 nan 8.270 nan 0.000 0.447 178 E N -0.082 120.134 120.200 0.026 0.000 2.371 178 E HA -0.037 4.314 4.350 0.001 0.000 0.194 178 E C -0.096 176.196 176.600 -0.514 0.000 1.012 178 E CA 0.735 57.014 56.400 -0.202 0.000 0.860 178 E CB 0.282 29.871 29.700 -0.185 0.000 0.811 178 E HN 0.241 nan 8.360 nan 0.000 0.502 179 F N 1.091 121.039 119.950 -0.002 0.000 2.542 179 F HA 0.243 4.770 4.527 0.001 0.000 0.323 179 F C -1.610 174.079 175.800 -0.185 0.000 1.411 179 F CA -1.967 55.964 58.000 -0.115 0.000 1.124 179 F CB 1.342 40.358 39.000 0.026 0.000 1.331 179 F HN -0.129 nan 8.300 nan 0.000 0.560 180 P HA -0.213 nan 4.420 nan 0.000 0.225 180 P C 1.258 178.486 177.300 -0.120 0.000 1.148 180 P CA 1.120 64.184 63.100 -0.060 0.000 0.779 180 P CB 0.222 31.882 31.700 -0.067 0.000 0.780 181 Q N -0.439 119.190 119.800 -0.285 0.000 2.364 181 Q HA -0.090 4.251 4.340 0.001 0.000 0.207 181 Q C -0.095 175.736 176.000 -0.281 0.000 0.970 181 Q CA 0.866 56.466 55.803 -0.339 0.000 0.888 181 Q CB -0.711 27.750 28.738 -0.461 0.000 0.951 181 Q HN 0.212 nan 8.270 nan 0.000 0.469 182 F N 3.629 123.617 119.950 0.063 0.000 2.404 182 F HA 0.463 4.991 4.527 0.001 0.000 0.354 182 F C -2.068 173.742 175.800 0.017 0.000 1.122 182 F CA -3.808 54.206 58.000 0.023 0.000 1.080 182 F CB 0.654 39.660 39.000 0.011 0.000 1.131 182 F HN -0.102 nan 8.300 nan 0.000 0.471 183 P HA 0.189 nan 4.420 nan 0.000 0.266 183 P C -0.883 176.472 177.300 0.091 0.000 1.195 183 P CA -0.073 63.080 63.100 0.088 0.000 0.768 183 P CB 0.863 32.591 31.700 0.047 0.000 0.838 184 A N 3.266 126.128 122.820 0.070 0.000 2.287 184 A HA 0.634 4.955 4.320 0.001 0.000 0.317 184 A C -0.073 177.526 177.584 0.026 0.000 1.220 184 A CA -0.528 51.546 52.037 0.062 0.000 0.835 184 A CB 0.913 19.956 19.000 0.071 0.000 1.180 184 A HN 0.443 nan 8.150 nan 0.000 0.500 185 V N 0.595 120.513 119.914 0.005 0.000 3.141 185 V HA 0.759 4.880 4.120 0.001 0.000 0.312 185 V C 0.033 176.001 176.094 -0.211 0.000 1.157 185 V CA -0.413 61.837 62.300 -0.083 0.000 1.041 185 V CB 1.976 33.760 31.823 -0.064 0.000 1.071 185 V HN 1.076 nan 8.190 nan 0.000 0.441 186 H N -0.369 118.479 119.070 -0.371 0.000 3.124 186 H HA 0.357 4.913 4.556 0.001 0.000 0.250 186 H C -0.012 174.917 175.328 -0.665 0.000 1.184 186 H CA 0.443 55.925 56.048 -0.942 0.000 1.013 186 H CB 0.106 29.325 29.762 -0.905 0.000 1.891 186 H HN 0.907 nan 8.280 nan 0.000 0.687 187 T N -2.838 111.491 114.554 -0.375 0.000 2.916 187 T HA 0.282 4.633 4.350 0.001 0.000 0.292 187 T C 0.495 175.166 174.700 -0.048 0.000 1.055 187 T CA -0.701 61.307 62.100 -0.154 0.000 1.009 187 T CB 1.575 70.353 68.868 -0.149 0.000 1.118 187 T HN -0.031 nan 8.240 nan 0.000 0.497 188 Y N 0.581 120.916 120.300 0.058 0.000 2.274 188 Y HA -0.025 4.526 4.550 0.001 0.000 0.290 188 Y C 2.637 178.410 175.900 -0.211 0.000 1.145 188 Y CA 1.270 59.242 58.100 -0.214 0.000 1.203 188 Y CB -0.333 38.027 38.460 -0.168 0.000 0.984 188 Y HN 0.655 nan 8.280 nan 0.000 0.533 189 E N 0.051 120.252 120.200 0.001 0.000 2.110 189 E HA -0.170 4.181 4.350 0.001 0.000 0.193 189 E C 1.611 178.157 176.600 -0.090 0.000 0.988 189 E CA 1.262 57.617 56.400 -0.074 0.000 0.804 189 E CB -0.268 29.404 29.700 -0.048 0.000 0.745 189 E HN 0.512 nan 8.360 nan 0.000 0.458 190 D N 0.433 120.779 120.400 -0.089 0.000 2.149 190 D HA -0.108 4.532 4.640 0.001 0.000 0.201 190 D C 2.033 178.305 176.300 -0.047 0.000 0.972 190 D CA 0.282 54.233 54.000 -0.082 0.000 0.835 190 D CB -0.178 40.537 40.800 -0.141 0.000 0.966 190 D HN 0.070 nan 8.370 nan 0.000 0.476 191 L N 1.482 122.659 121.223 -0.078 0.000 2.046 191 L HA -0.166 4.175 4.340 0.001 0.000 0.208 191 L C 1.902 178.876 176.870 0.173 0.000 1.077 191 L CA 1.777 56.579 54.840 -0.063 0.000 0.747 191 L CB -0.329 41.435 42.059 -0.492 0.000 0.896 191 L HN -0.132 nan 8.230 nan 0.000 0.432 192 K N -0.824 119.601 120.400 0.043 0.000 2.032 192 K HA -0.188 4.133 4.320 0.001 0.000 0.209 192 K C 2.164 178.845 176.600 0.135 0.000 1.048 192 K CA 1.807 58.017 56.287 -0.130 0.000 0.927 192 K CB -0.270 31.690 32.500 -0.899 0.000 0.712 192 K HN 0.328 nan 8.250 nan 0.000 0.441 193 R N 0.758 121.295 120.500 0.061 0.000 2.096 193 R HA -0.100 4.240 4.340 0.001 0.000 0.235 193 R C 2.102 178.491 176.300 0.147 0.000 1.127 193 R CA 1.024 57.192 56.100 0.113 0.000 0.968 193 R CB -0.059 30.269 30.300 0.047 0.000 0.861 193 R HN 0.191 nan 8.270 nan 0.000 0.440 194 E N -0.008 120.259 120.200 0.113 0.000 2.152 194 E HA -0.119 4.232 4.350 0.001 0.000 0.192 194 E C 1.750 178.375 176.600 0.041 0.000 0.983 194 E CA 0.967 57.394 56.400 0.045 0.000 0.818 194 E CB -0.117 29.558 29.700 -0.042 0.000 0.758 194 E HN 0.278 nan 8.360 nan 0.000 0.467 195 F N 0.912 120.962 119.950 0.166 0.000 2.186 195 F HA -0.091 4.436 4.527 0.001 0.000 0.299 195 F C 2.299 178.309 175.800 0.349 0.000 1.090 195 F CA 0.785 58.914 58.000 0.214 0.000 1.307 195 F CB -0.259 38.898 39.000 0.262 0.000 1.019 195 F HN -0.039 nan 8.300 nan 0.000 0.489 196 L N -0.333 121.210 121.223 0.534 0.000 2.056 196 L HA -0.229 4.111 4.340 0.001 0.000 0.207 196 L C 2.312 179.335 176.870 0.255 0.000 1.078 196 L CA 1.432 56.516 54.840 0.407 0.000 0.749 196 L CB -0.688 41.584 42.059 0.355 0.000 0.901 196 L HN 0.062 nan 8.230 nan 0.000 0.433 197 K N 0.187 120.700 120.400 0.188 0.000 2.097 197 K HA -0.122 4.199 4.320 0.001 0.000 0.206 197 K C 2.129 178.796 176.600 0.112 0.000 1.049 197 K CA 1.385 57.745 56.287 0.122 0.000 0.933 197 K CB -0.181 32.368 32.500 0.083 0.000 0.717 197 K HN 0.286 nan 8.250 nan 0.000 0.442 198 A N 0.935 123.822 122.820 0.112 0.000 2.072 198 A HA -0.006 4.315 4.320 0.001 0.000 0.216 198 A C 1.230 178.906 177.584 0.153 0.000 1.156 198 A CA 0.203 52.293 52.037 0.089 0.000 0.701 198 A CB -0.003 18.992 19.000 -0.008 0.000 0.816 198 A HN 0.183 nan 8.150 nan 0.000 0.458 199 S N 0.334 116.178 115.700 0.240 0.000 2.562 199 S HA 0.201 4.671 4.470 0.001 0.000 0.281 199 S C 1.495 176.184 174.600 0.148 0.000 1.333 199 S CA 0.263 58.621 58.200 0.264 0.000 1.052 199 S CB 0.635 64.039 63.200 0.339 0.000 0.884 199 S HN 0.685 nan 8.310 nan 0.000 0.506 200 S N 4.498 120.267 115.700 0.115 0.000 2.522 200 S HA 0.162 4.633 4.470 0.001 0.000 0.227 200 S C 0.638 175.262 174.600 0.041 0.000 0.986 200 S CA -0.052 58.186 58.200 0.065 0.000 0.929 200 S CB -0.043 63.184 63.200 0.044 0.000 0.769 200 S HN 0.703 nan 8.310 nan 0.000 0.529 201 R N 1.050 121.570 120.500 0.034 0.000 2.643 201 R HA 0.538 4.879 4.340 0.001 0.000 0.272 201 R C -0.655 175.646 176.300 0.000 0.000 0.995 201 R CA -0.435 55.661 56.100 -0.007 0.000 1.032 201 R CB 1.036 31.299 30.300 -0.061 0.000 1.126 201 R HN 0.070 nan 8.270 nan 0.000 0.505 202 S N 2.272 117.964 115.700 -0.014 0.000 2.400 202 S HA 0.303 4.774 4.470 0.001 0.000 0.295 202 S C -0.373 174.211 174.600 -0.026 0.000 1.113 202 S CA -0.421 57.777 58.200 -0.003 0.000 1.064 202 S CB -0.045 63.153 63.200 -0.004 0.000 0.990 202 S HN 0.258 nan 8.310 nan 0.000 0.502 203 L N 2.578 123.799 121.223 -0.005 0.000 2.370 203 L HA 0.576 4.917 4.340 0.001 0.000 0.266 203 L C 0.330 177.225 176.870 0.041 0.000 1.002 203 L CA -0.778 54.042 54.840 -0.033 0.000 0.818 203 L CB 2.204 44.212 42.059 -0.084 0.000 1.325 203 L HN 0.576 nan 8.230 nan 0.000 0.418 204 S N 1.239 116.955 115.700 0.026 0.000 2.616 204 S HA 0.584 5.055 4.470 0.001 0.000 0.277 204 S C -0.377 174.366 174.600 0.239 0.000 1.234 204 S CA -0.754 57.504 58.200 0.097 0.000 1.028 204 S CB 1.895 65.126 63.200 0.051 0.000 0.988 204 S HN 0.403 nan 8.310 nan 0.000 0.522 205 L N 0.000 121.393 121.223 0.283 0.000 2.949 205 L HA 0.000 4.341 4.340 0.001 0.000 0.249 205 L CA 0.000 55.088 54.840 0.413 0.000 0.813 205 L CB 0.000 42.188 42.059 0.215 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502