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 2x9i_1_B DATA FIRST_RESID 21 DATA SEQUENCE KTIWQNYIDA LFETFPQLEI SEVWAKWDGG NVXXXXGDAK LTANIRTGEH DATA SEQUENCE FLKAREAHIV DPNSDIYNTI LYPKTGADLP CFGMNLMKFS DKKVIIVFDF DATA SEQUENCE QHPREKYLFS VDGLPEDXXX XRFFEMGNHF SKNIFVRYCK PDEVDQYLDT DATA SEQUENCE FKLYLTKYKE MIDNNKPVGE DTTVYSDFDT YMTELDPVRG YMKNKFGEGR DATA SEQUENCE SEAFVNDFLF SYK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.622 176.600 0.036 0.000 0.988 21 K CA 0.000 56.304 56.287 0.028 0.000 0.838 21 K CB 0.000 32.505 32.500 0.009 0.000 1.064 22 T N 2.990 117.573 114.554 0.047 0.000 2.916 22 T HA 0.359 4.562 4.350 -0.245 0.000 0.305 22 T C 0.984 175.639 174.700 -0.075 0.000 1.119 22 T CA -0.877 61.251 62.100 0.046 0.000 1.008 22 T CB 0.886 69.915 68.868 0.268 0.000 1.129 22 T HN 0.577 nan 8.240 nan 0.000 0.480 23 I N 0.047 120.454 120.570 -0.272 0.000 3.176 23 I HA 0.249 4.272 4.170 -0.245 0.000 0.275 23 I C 0.954 176.803 176.117 -0.446 0.000 1.298 23 I CA 0.373 61.420 61.300 -0.422 0.000 1.445 23 I CB -0.171 37.442 38.000 -0.645 0.000 1.075 23 I HN 0.594 nan 8.210 nan 0.000 0.482 24 W N 0.754 122.022 121.300 -0.054 0.000 3.278 24 W HA 0.191 4.734 4.660 -0.195 0.000 0.308 24 W C 2.266 178.717 176.519 -0.114 0.000 1.253 24 W CA -0.631 56.622 57.345 -0.153 0.000 1.759 24 W CB 0.135 29.388 29.460 -0.345 0.000 1.093 24 W HN 0.143 nan 8.180 nan 0.000 0.648 25 Q N 1.309 121.177 119.800 0.113 0.000 2.135 25 Q HA -0.203 3.990 4.340 -0.245 0.000 0.204 25 Q C 1.692 177.738 176.000 0.077 0.000 0.981 25 Q CA 1.783 57.629 55.803 0.073 0.000 0.856 25 Q CB -0.379 28.393 28.738 0.056 0.000 0.902 25 Q HN 0.185 nan 8.270 nan 0.000 0.425 26 N N -1.203 117.557 118.700 0.100 0.000 2.270 26 N HA -0.107 4.486 4.740 -0.245 0.000 0.181 26 N C 1.422 176.936 175.510 0.007 0.000 1.016 26 N CA 0.947 54.021 53.050 0.040 0.000 0.870 26 N CB -0.256 38.230 38.487 -0.001 0.000 0.979 26 N HN 0.400 nan 8.380 nan 0.000 0.431 27 Y N 1.593 121.854 120.300 -0.066 0.000 2.145 27 Y HA -0.012 4.388 4.550 -0.250 0.000 0.286 27 Y C 2.378 178.208 175.900 -0.118 0.000 1.145 27 Y CA 0.782 58.758 58.100 -0.207 0.000 1.148 27 Y CB -0.248 37.912 38.460 -0.500 0.000 0.981 27 Y HN -0.035 nan 8.280 nan 0.000 0.507 28 I N -0.215 120.333 120.570 -0.036 0.000 2.179 28 I HA -0.300 3.723 4.170 -0.245 0.000 0.242 28 I C 1.767 177.927 176.117 0.071 0.000 1.088 28 I CA 1.378 62.622 61.300 -0.093 0.000 1.357 28 I CB -0.417 37.481 38.000 -0.169 0.000 1.051 28 I HN 0.209 nan 8.210 nan 0.000 0.409 29 D N 1.280 121.736 120.400 0.093 0.000 2.123 29 D HA -0.165 4.328 4.640 -0.245 0.000 0.196 29 D C 2.264 178.613 176.300 0.080 0.000 0.992 29 D CA 1.665 55.736 54.000 0.118 0.000 0.833 29 D CB -0.234 40.612 40.800 0.076 0.000 0.954 29 D HN 0.355 nan 8.370 nan 0.000 0.455 30 A N 0.720 123.571 122.820 0.051 0.000 1.902 30 A HA -0.138 4.036 4.320 -0.245 0.000 0.217 30 A C 2.150 179.718 177.584 -0.026 0.000 1.181 30 A CA 1.062 53.111 52.037 0.020 0.000 0.623 30 A CB -0.728 18.305 19.000 0.055 0.000 0.818 30 A HN 0.249 nan 8.150 nan 0.000 0.443 31 L N -1.265 119.951 121.223 -0.012 0.000 1.989 31 L HA -0.118 4.076 4.340 -0.245 0.000 0.211 31 L C 1.940 178.647 176.870 -0.272 0.000 1.071 31 L CA 2.164 56.889 54.840 -0.192 0.000 0.749 31 L CB -0.773 41.087 42.059 -0.332 0.000 0.890 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 F N -0.327 119.705 119.950 0.138 0.000 2.710 32 F HA 0.085 4.465 4.527 -0.244 0.000 0.298 32 F C 2.303 178.139 175.800 0.060 0.000 1.137 32 F CA 0.430 58.499 58.000 0.116 0.000 1.444 32 F CB -0.629 38.434 39.000 0.105 0.000 1.111 32 F HN 0.198 nan 8.300 nan 0.000 0.580 33 E N -0.164 120.109 120.200 0.123 0.000 2.107 33 E HA -0.125 4.078 4.350 -0.245 0.000 0.191 33 E C 2.017 178.582 176.600 -0.058 0.000 0.982 33 E CA 1.684 58.106 56.400 0.036 0.000 0.809 33 E CB -0.176 29.525 29.700 0.001 0.000 0.756 33 E HN 0.234 nan 8.360 nan 0.000 0.459 34 T N 0.142 114.594 114.554 -0.171 0.000 2.857 34 T HA -0.053 4.150 4.350 -0.245 0.000 0.266 34 T C 0.178 174.530 174.700 -0.581 0.000 1.048 34 T CA 0.868 62.700 62.100 -0.448 0.000 1.139 34 T CB 0.003 68.463 68.868 -0.680 0.000 0.874 34 T HN -0.011 nan 8.240 nan 0.000 0.455 35 F N 1.450 121.450 119.950 0.083 0.000 2.531 35 F HA 0.341 4.725 4.527 -0.238 0.000 0.333 35 F C -1.946 173.974 175.800 0.202 0.000 1.292 35 F CA -2.915 55.172 58.000 0.145 0.000 1.184 35 F CB 1.407 40.469 39.000 0.103 0.000 1.426 35 F HN -0.042 nan 8.300 nan 0.000 0.559 36 P HA -0.161 nan 4.420 nan 0.000 0.237 36 P C 1.061 178.469 177.300 0.180 0.000 1.178 36 P CA 0.932 64.156 63.100 0.207 0.000 0.766 36 P CB 0.263 32.038 31.700 0.125 0.000 0.876 37 Q N -0.127 119.806 119.800 0.223 0.000 2.432 37 Q HA 0.005 4.199 4.340 -0.245 0.000 0.205 37 Q C 0.784 176.873 176.000 0.147 0.000 0.945 37 Q CA 0.387 56.291 55.803 0.170 0.000 0.924 37 Q CB -0.648 28.204 28.738 0.190 0.000 1.016 37 Q HN 0.324 nan 8.270 nan 0.000 0.503 38 L N 3.525 124.857 121.223 0.182 0.000 2.448 38 L HA 0.169 4.363 4.340 -0.245 0.000 0.278 38 L C 0.031 176.894 176.870 -0.013 0.000 1.201 38 L CA -0.001 54.903 54.840 0.106 0.000 1.036 38 L CB 0.123 42.289 42.059 0.179 0.000 1.325 38 L HN 0.003 nan 8.230 nan 0.000 0.441 39 E N 2.891 123.084 120.200 -0.010 0.000 2.242 39 E HA 0.373 4.577 4.350 -0.245 0.000 0.275 39 E C 0.102 176.676 176.600 -0.043 0.000 1.002 39 E CA -0.822 55.547 56.400 -0.051 0.000 0.841 39 E CB 2.414 32.105 29.700 -0.015 0.000 1.109 39 E HN 0.368 nan 8.360 nan 0.000 0.394 40 I N 2.128 122.662 120.570 -0.061 0.000 2.662 40 I HA -0.147 3.877 4.170 -0.245 0.000 0.285 40 I C 1.385 177.504 176.117 0.004 0.000 1.161 40 I CA 0.641 61.926 61.300 -0.025 0.000 1.415 40 I CB 0.198 38.181 38.000 -0.028 0.000 1.385 40 I HN 0.458 nan 8.210 nan 0.000 0.552 41 S N 3.915 119.630 115.700 0.026 0.000 2.540 41 S HA 0.217 4.541 4.470 -0.245 0.000 0.222 41 S C 0.208 174.837 174.600 0.049 0.000 1.008 41 S CA -0.394 57.826 58.200 0.034 0.000 0.939 41 S CB 0.422 63.645 63.200 0.039 0.000 0.865 41 S HN 0.767 nan 8.310 nan 0.000 0.499 42 E N 0.527 120.766 120.200 0.065 0.000 2.481 42 E HA 0.328 4.531 4.350 -0.245 0.000 0.301 42 E C -1.948 174.710 176.600 0.095 0.000 0.948 42 E CA -0.585 55.865 56.400 0.084 0.000 0.804 42 E CB 2.018 31.797 29.700 0.131 0.000 1.265 42 E HN 0.064 nan 8.360 nan 0.000 0.406 43 V N 5.630 125.574 119.914 0.051 0.000 2.372 43 V HA 0.079 4.053 4.120 -0.245 0.000 0.261 43 V C 0.552 176.653 176.094 0.012 0.000 1.055 43 V CA -0.145 62.169 62.300 0.023 0.000 0.930 43 V CB 0.322 32.132 31.823 -0.021 0.000 1.031 43 V HN 0.821 nan 8.190 nan 0.000 0.479 44 W N 4.919 126.122 121.300 -0.163 0.000 2.453 44 W HA 0.381 4.907 4.660 -0.222 0.000 0.289 44 W C 0.809 177.128 176.519 -0.334 0.000 1.215 44 W CA 0.907 58.135 57.345 -0.195 0.000 1.297 44 W CB 0.371 29.716 29.460 -0.191 0.000 1.113 44 W HN 0.577 nan 8.180 nan 0.000 0.551 45 A N 0.695 123.289 122.820 -0.377 0.000 2.547 45 A HA 0.580 4.754 4.320 -0.245 0.000 0.297 45 A C -1.405 175.844 177.584 -0.559 0.000 1.056 45 A CA -0.876 50.709 52.037 -0.753 0.000 0.688 45 A CB 1.261 19.290 19.000 -1.618 0.000 1.282 45 A HN -0.007 nan 8.150 nan 0.000 0.400 46 K N 1.929 122.092 120.400 -0.395 0.000 2.535 46 K HA 0.405 4.578 4.320 -0.245 0.000 0.253 46 K C -1.887 174.731 176.600 0.030 0.000 0.953 46 K CA -0.274 55.900 56.287 -0.189 0.000 0.863 46 K CB 1.613 34.074 32.500 -0.066 0.000 1.111 46 K HN 0.635 nan 8.250 nan 0.000 0.431 47 W N 1.389 122.640 121.300 -0.081 0.000 2.761 47 W HA 0.338 4.858 4.660 -0.234 0.000 0.340 47 W C -0.240 176.360 176.519 0.135 0.000 1.072 47 W CA -0.932 56.400 57.345 -0.021 0.000 1.215 47 W CB 1.446 30.822 29.460 -0.140 0.000 1.420 47 W HN 0.485 nan 8.180 nan 0.000 0.519 48 D N -0.183 120.444 120.400 0.378 0.000 2.228 48 D HA 0.733 5.226 4.640 -0.245 0.000 0.247 48 D C 0.400 176.827 176.300 0.211 0.000 0.995 48 D CA 0.224 54.381 54.000 0.262 0.000 0.903 48 D CB 2.087 42.956 40.800 0.114 0.000 1.205 48 D HN 0.459 nan 8.370 nan 0.000 0.459 49 G N -0.755 108.031 108.800 -0.022 0.000 2.435 49 G HA2 0.586 4.399 3.960 -0.245 0.000 0.296 49 G HA3 0.586 4.399 3.960 -0.245 0.000 0.296 49 G C 0.053 174.733 174.900 -0.367 0.000 1.240 49 G CA 0.193 45.089 45.100 -0.340 0.000 0.872 49 G HN 0.920 nan 8.290 nan 0.000 0.480 50 G N -0.284 108.228 108.800 -0.480 0.000 2.562 50 G HA2 -0.120 3.693 3.960 -0.245 0.000 0.250 50 G HA3 -0.120 3.693 3.960 -0.245 0.000 0.250 50 G C -0.149 174.635 174.900 -0.193 0.000 1.269 50 G CA 0.159 45.069 45.100 -0.317 0.000 0.919 50 G HN 1.263 nan 8.290 nan 0.000 0.574 51 N N -0.133 118.489 118.700 -0.131 0.000 2.525 51 N HA 0.433 5.026 4.740 -0.245 0.000 0.271 51 N C 0.695 176.161 175.510 -0.073 0.000 1.194 51 N CA 0.026 53.022 53.050 -0.090 0.000 0.964 51 N CB 1.494 39.941 38.487 -0.066 0.000 1.126 51 N HN 0.574 nan 8.380 nan 0.000 0.452 58 D N -0.709 119.666 120.400 -0.041 0.000 2.348 58 D HA 0.355 4.848 4.640 -0.245 0.000 0.211 58 D C 1.057 177.349 176.300 -0.013 0.000 0.998 58 D CA 0.761 54.746 54.000 -0.024 0.000 0.873 58 D CB 0.469 41.254 40.800 -0.026 0.000 0.925 58 D HN 0.722 nan 8.370 nan 0.000 0.524 59 A N 0.444 123.241 122.820 -0.038 0.000 2.288 59 A HA 0.571 4.744 4.320 -0.245 0.000 0.320 59 A C -0.199 177.463 177.584 0.130 0.000 1.217 59 A CA -0.764 51.279 52.037 0.010 0.000 0.840 59 A CB 1.063 19.982 19.000 -0.136 0.000 1.179 59 A HN -0.043 nan 8.150 nan 0.000 0.504 60 K N 1.925 122.433 120.400 0.180 0.000 2.270 60 K HA 0.547 4.720 4.320 -0.245 0.000 0.255 60 K C -1.531 175.182 176.600 0.188 0.000 0.936 60 K CA -0.615 55.790 56.287 0.197 0.000 0.809 60 K CB 2.395 34.942 32.500 0.078 0.000 1.131 60 K HN 0.606 nan 8.250 nan 0.000 0.427 61 L N 0.897 122.194 121.223 0.122 0.000 2.341 61 L HA 0.482 4.675 4.340 -0.245 0.000 0.278 61 L C -0.924 175.841 176.870 -0.176 0.000 1.005 61 L CA 0.139 54.907 54.840 -0.119 0.000 0.818 61 L CB 2.078 43.828 42.059 -0.513 0.000 1.259 61 L HN 0.512 nan 8.230 nan 0.000 0.418 62 T N 4.492 118.969 114.554 -0.129 0.000 2.824 62 T HA 0.819 5.023 4.350 -0.245 0.000 0.282 62 T C -0.681 173.924 174.700 -0.158 0.000 0.993 62 T CA -0.320 61.706 62.100 -0.124 0.000 0.967 62 T CB 1.522 70.392 68.868 0.003 0.000 0.960 62 T HN 0.804 nan 8.240 nan 0.000 0.441 63 A N 4.058 126.707 122.820 -0.285 0.000 2.375 63 A HA 0.711 4.884 4.320 -0.245 0.000 0.291 63 A C -0.561 176.881 177.584 -0.237 0.000 1.160 63 A CA -0.880 50.864 52.037 -0.488 0.000 0.747 63 A CB 0.557 18.933 19.000 -1.041 0.000 1.170 63 A HN 0.674 nan 8.150 nan 0.000 0.458 64 N N 1.613 120.356 118.700 0.071 0.000 2.361 64 N HA 0.571 5.164 4.740 -0.245 0.000 0.302 64 N C -0.964 174.728 175.510 0.303 0.000 1.074 64 N CA -0.280 52.872 53.050 0.170 0.000 0.850 64 N CB 1.913 40.467 38.487 0.111 0.000 1.228 64 N HN 0.581 nan 8.380 nan 0.000 0.491 65 I N 1.786 122.493 120.570 0.229 0.000 2.377 65 I HA 0.384 4.407 4.170 -0.245 0.000 0.293 65 I C 0.327 176.484 176.117 0.067 0.000 0.987 65 I CA -0.544 60.830 61.300 0.123 0.000 1.185 65 I CB 1.222 39.284 38.000 0.104 0.000 1.341 65 I HN 0.186 nan 8.210 nan 0.000 0.455 66 R N 3.336 123.858 120.500 0.038 0.000 2.740 66 R HA 0.723 4.916 4.340 -0.245 0.000 0.282 66 R C -0.622 175.697 176.300 0.033 0.000 0.969 66 R CA -0.711 55.404 56.100 0.025 0.000 0.918 66 R CB 2.433 32.744 30.300 0.017 0.000 1.175 66 R HN 0.730 nan 8.270 nan 0.000 0.464 67 T N -1.800 112.780 114.554 0.043 0.000 2.865 67 T HA 0.907 5.110 4.350 -0.245 0.000 0.294 67 T C -0.079 174.674 174.700 0.089 0.000 1.119 67 T CA -0.711 61.434 62.100 0.075 0.000 1.007 67 T CB 2.431 71.339 68.868 0.067 0.000 1.225 67 T HN 0.807 nan 8.240 nan 0.000 0.515 68 G N -0.283 108.595 108.800 0.130 0.000 2.328 68 G HA2 0.359 4.172 3.960 -0.245 0.000 0.299 68 G HA3 0.359 4.172 3.960 -0.245 0.000 0.299 68 G C -1.393 173.602 174.900 0.160 0.000 1.435 68 G CA -0.998 44.182 45.100 0.134 0.000 0.865 68 G HN 0.944 nan 8.290 nan 0.000 0.601 69 E N 0.223 120.458 120.200 0.058 0.000 2.608 69 E HA 0.124 4.327 4.350 -0.245 0.000 0.259 69 E C 0.589 177.113 176.600 -0.126 0.000 0.951 69 E CA 0.673 56.985 56.400 -0.147 0.000 0.945 69 E CB 0.044 29.564 29.700 -0.300 0.000 0.916 69 E HN 0.687 nan 8.360 nan 0.000 0.477 70 H N 0.715 119.752 119.070 -0.053 0.000 3.642 70 H HA -0.204 4.203 4.556 -0.248 0.000 0.185 70 H C -0.805 174.209 175.328 -0.523 0.000 0.992 70 H CA 1.356 57.232 56.048 -0.287 0.000 1.216 70 H CB -1.894 27.627 29.762 -0.401 0.000 1.055 70 H HN 0.337 nan 8.280 nan 0.000 0.351 71 F N 0.079 120.069 119.950 0.068 0.000 2.480 71 F HA 0.329 4.717 4.527 -0.232 0.000 0.329 71 F C 1.713 177.550 175.800 0.061 0.000 1.091 71 F CA -0.724 57.306 58.000 0.050 0.000 0.972 71 F CB 1.179 40.189 39.000 0.017 0.000 1.150 71 F HN -0.178 nan 8.300 nan 0.000 0.467 72 L N 1.323 122.701 121.223 0.258 0.000 2.023 72 L HA -0.029 4.164 4.340 -0.245 0.000 0.205 72 L C 0.482 177.462 176.870 0.184 0.000 1.073 72 L CA 1.355 56.309 54.840 0.191 0.000 0.745 72 L CB -0.106 42.066 42.059 0.189 0.000 0.900 72 L HN 0.670 nan 8.230 nan 0.000 0.435 73 K N -1.644 118.887 120.400 0.217 0.000 2.625 73 K HA 0.593 4.766 4.320 -0.245 0.000 0.284 73 K C -1.747 174.924 176.600 0.118 0.000 0.984 73 K CA -0.748 55.606 56.287 0.113 0.000 0.865 73 K CB 1.612 34.100 32.500 -0.021 0.000 1.468 73 K HN -0.175 nan 8.250 nan 0.000 0.407 74 A N 1.818 124.647 122.820 0.016 0.000 2.330 74 A HA 0.701 4.874 4.320 -0.245 0.000 0.313 74 A C -1.098 176.462 177.584 -0.041 0.000 1.124 74 A CA -0.958 51.072 52.037 -0.013 0.000 0.774 74 A CB 0.859 19.818 19.000 -0.067 0.000 1.198 74 A HN 0.764 nan 8.150 nan 0.000 0.465 75 R N 1.623 122.047 120.500 -0.125 0.000 2.387 75 R HA 0.665 4.859 4.340 -0.245 0.000 0.314 75 R C -0.628 175.571 176.300 -0.169 0.000 0.958 75 R CA -0.476 55.453 56.100 -0.286 0.000 0.846 75 R CB 1.408 31.194 30.300 -0.856 0.000 1.147 75 R HN 0.626 nan 8.270 nan 0.000 0.447 76 E N 2.923 123.169 120.200 0.077 0.000 2.185 76 E HA 0.541 4.744 4.350 -0.245 0.000 0.261 76 E C -1.369 175.313 176.600 0.137 0.000 0.879 76 E CA -0.972 55.437 56.400 0.015 0.000 0.756 76 E CB 1.560 31.333 29.700 0.122 0.000 1.152 76 E HN 0.817 nan 8.360 nan 0.000 0.416 77 A N 4.784 127.611 122.820 0.012 0.000 2.318 77 A HA 0.407 4.580 4.320 -0.245 0.000 0.324 77 A C -1.410 176.209 177.584 0.057 0.000 1.170 77 A CA -0.562 51.548 52.037 0.122 0.000 0.810 77 A CB 0.742 19.951 19.000 0.347 0.000 1.198 77 A HN 0.837 nan 8.150 nan 0.000 0.484 78 H N 2.357 121.446 119.070 0.032 0.000 2.906 78 H HA 0.582 4.997 4.556 -0.234 0.000 0.324 78 H C -1.474 173.909 175.328 0.092 0.000 0.973 78 H CA -0.647 55.476 56.048 0.124 0.000 1.321 78 H CB 0.809 30.718 29.762 0.243 0.000 1.535 78 H HN 0.587 nan 8.280 nan 0.000 0.518 79 I N 6.119 126.853 120.570 0.274 0.000 2.389 79 I HA 0.282 4.306 4.170 -0.245 0.000 0.288 79 I C -0.767 175.440 176.117 0.149 0.000 0.999 79 I CA -0.899 60.501 61.300 0.165 0.000 1.129 79 I CB 1.858 39.991 38.000 0.221 0.000 1.288 79 I HN 0.250 nan 8.210 nan 0.000 0.444 80 V N 5.345 125.303 119.914 0.073 0.000 2.577 80 V HA 0.444 4.417 4.120 -0.245 0.000 0.303 80 V C -0.812 175.337 176.094 0.092 0.000 1.042 80 V CA -0.437 61.892 62.300 0.047 0.000 0.872 80 V CB 1.989 33.758 31.823 -0.091 0.000 0.998 80 V HN 0.884 nan 8.190 nan 0.000 0.423 81 D N 4.726 125.194 120.400 0.112 0.000 2.714 81 D HA 0.551 5.044 4.640 -0.245 0.000 0.278 81 D C -2.375 173.964 176.300 0.064 0.000 1.102 81 D CA -1.897 52.152 54.000 0.081 0.000 1.108 81 D CB 1.356 42.207 40.800 0.085 0.000 1.444 81 D HN 0.156 nan 8.370 nan 0.000 0.568 82 P HA -0.014 nan 4.420 nan 0.000 0.218 82 P C 0.188 177.517 177.300 0.048 0.000 1.148 82 P CA 1.448 64.569 63.100 0.035 0.000 0.822 82 P CB 0.031 31.745 31.700 0.023 0.000 0.784 83 N N -1.976 116.768 118.700 0.072 0.000 2.282 83 N HA 0.039 4.632 4.740 -0.245 0.000 0.185 83 N C -0.072 175.509 175.510 0.117 0.000 1.099 83 N CA -0.010 53.092 53.050 0.088 0.000 0.878 83 N CB 0.295 38.843 38.487 0.100 0.000 0.993 83 N HN 0.103 nan 8.380 nan 0.000 0.481 84 S N -0.628 115.153 115.700 0.135 0.000 2.568 84 S HA 0.518 4.842 4.470 -0.245 0.000 0.293 84 S C -1.697 172.989 174.600 0.143 0.000 1.089 84 S CA -0.894 57.400 58.200 0.156 0.000 0.945 84 S CB 2.779 66.118 63.200 0.233 0.000 1.077 84 S HN -0.051 nan 8.310 nan 0.000 0.485 85 D N 1.228 121.721 120.400 0.156 0.000 2.375 85 D HA 0.397 4.890 4.640 -0.245 0.000 0.241 85 D C -1.394 175.148 176.300 0.404 0.000 1.361 85 D CA -0.199 53.968 54.000 0.279 0.000 0.995 85 D CB 0.787 41.733 40.800 0.243 0.000 1.312 85 D HN 0.672 nan 8.370 nan 0.000 0.576 86 I N 3.555 124.313 120.570 0.314 0.000 2.389 86 I HA 0.288 4.312 4.170 -0.245 0.000 0.288 86 I C -1.157 175.071 176.117 0.185 0.000 0.999 86 I CA -1.090 60.285 61.300 0.125 0.000 1.129 86 I CB 1.831 39.818 38.000 -0.022 0.000 1.288 86 I HN 0.297 nan 8.210 nan 0.000 0.444 87 Y N 7.542 127.673 120.300 -0.282 0.000 2.338 87 Y HA 0.420 4.855 4.550 -0.193 0.000 0.328 87 Y C -0.691 175.008 175.900 -0.336 0.000 0.965 87 Y CA -0.656 57.214 58.100 -0.384 0.000 1.208 87 Y CB 0.930 38.959 38.460 -0.719 0.000 1.132 87 Y HN 0.495 nan 8.280 nan 0.000 0.469 88 N N 4.643 123.001 118.700 -0.569 0.000 2.448 88 N HA 0.412 5.005 4.740 -0.245 0.000 0.279 88 N C -1.765 173.442 175.510 -0.506 0.000 1.025 88 N CA -0.068 52.739 53.050 -0.406 0.000 0.898 88 N CB 1.672 40.042 38.487 -0.195 0.000 1.303 88 N HN 0.663 nan 8.380 nan 0.000 0.495 89 T N 4.004 118.286 114.554 -0.455 0.000 2.952 89 T HA 0.534 4.737 4.350 -0.245 0.000 0.305 89 T C -0.329 174.221 174.700 -0.249 0.000 1.064 89 T CA -0.388 61.492 62.100 -0.367 0.000 1.008 89 T CB 1.090 69.730 68.868 -0.380 0.000 1.078 89 T HN 0.343 nan 8.240 nan 0.000 0.459 90 I N 3.312 123.750 120.570 -0.220 0.000 2.466 90 I HA 0.379 4.403 4.170 -0.245 0.000 0.289 90 I C -1.216 174.770 176.117 -0.218 0.000 1.026 90 I CA -1.016 60.126 61.300 -0.263 0.000 1.078 90 I CB 1.891 39.702 38.000 -0.316 0.000 1.249 90 I HN 0.284 nan 8.210 nan 0.000 0.429 91 L N 7.127 128.224 121.223 -0.209 0.000 2.265 91 L HA 0.310 4.503 4.340 -0.245 0.000 0.288 91 L C -0.857 175.967 176.870 -0.077 0.000 1.058 91 L CA -0.123 54.660 54.840 -0.094 0.000 0.809 91 L CB 0.090 42.124 42.059 -0.041 0.000 1.179 91 L HN 0.315 nan 8.230 nan 0.000 0.429 92 Y N 5.305 125.628 120.300 0.039 0.000 2.417 92 Y HA 0.382 4.816 4.550 -0.194 0.000 0.336 92 Y C -1.908 174.082 175.900 0.151 0.000 0.961 92 Y CA -2.276 55.751 58.100 -0.123 0.000 1.215 92 Y CB 0.854 39.136 38.460 -0.298 0.000 1.120 92 Y HN 0.477 nan 8.280 nan 0.000 0.499 93 P HA 0.079 nan 4.420 nan 0.000 0.274 93 P C -0.556 176.817 177.300 0.122 0.000 1.237 93 P CA -0.548 62.586 63.100 0.057 0.000 0.793 93 P CB 1.266 32.922 31.700 -0.074 0.000 0.977 94 K N 0.267 120.665 120.400 -0.003 0.000 2.455 94 K HA 0.117 4.290 4.320 -0.245 0.000 0.269 94 K C 0.987 177.604 176.600 0.027 0.000 0.972 94 K CA 0.466 56.777 56.287 0.039 0.000 0.938 94 K CB -0.075 32.424 32.500 -0.001 0.000 0.931 94 K HN 0.557 nan 8.250 nan 0.000 0.507 95 T N -2.379 112.182 114.554 0.013 0.000 2.862 95 T HA 0.512 4.715 4.350 -0.245 0.000 0.276 95 T C 1.019 175.678 174.700 -0.069 0.000 0.974 95 T CA -0.096 61.973 62.100 -0.052 0.000 0.966 95 T CB 1.537 70.340 68.868 -0.110 0.000 1.072 95 T HN 0.788 nan 8.240 nan 0.000 0.538 96 G N -0.600 108.146 108.800 -0.090 0.000 2.184 96 G HA2 0.048 3.861 3.960 -0.245 0.000 0.206 96 G HA3 0.048 3.861 3.960 -0.245 0.000 0.206 96 G C 0.498 175.353 174.900 -0.075 0.000 0.995 96 G CA -0.003 45.051 45.100 -0.077 0.000 0.651 96 G HN 1.524 nan 8.290 nan 0.000 0.511 97 A N -0.086 122.683 122.820 -0.084 0.000 2.603 97 A HA 0.588 4.762 4.320 -0.245 0.000 0.277 97 A C 0.874 178.420 177.584 -0.064 0.000 1.158 97 A CA 1.538 53.529 52.037 -0.077 0.000 0.962 97 A CB 0.188 19.130 19.000 -0.097 0.000 1.189 97 A HN 1.230 nan 8.150 nan 0.000 0.552 98 D N -0.562 119.790 120.400 -0.080 0.000 2.811 98 D HA -0.154 4.339 4.640 -0.245 0.000 0.231 98 D C -0.261 175.993 176.300 -0.076 0.000 1.157 98 D CA 0.702 54.664 54.000 -0.063 0.000 0.716 98 D CB -1.662 39.141 40.800 0.004 0.000 1.077 98 D HN 0.509 nan 8.370 nan 0.000 0.428 99 L N 0.075 121.217 121.223 -0.135 0.000 2.417 99 L HA 0.393 4.587 4.340 -0.245 0.000 0.268 99 L C -1.395 175.295 176.870 -0.301 0.000 1.158 99 L CA -1.562 53.192 54.840 -0.144 0.000 0.819 99 L CB 0.379 42.387 42.059 -0.085 0.000 1.112 99 L HN 0.008 nan 8.230 nan 0.000 0.458 100 P HA 0.085 nan 4.420 nan 0.000 0.274 100 P C -0.630 176.636 177.300 -0.057 0.000 1.237 100 P CA -0.614 62.275 63.100 -0.351 0.000 0.793 100 P CB 0.697 32.162 31.700 -0.393 0.000 0.977 101 C N 1.288 120.451 119.300 -0.229 0.000 2.649 101 C HA 0.299 4.612 4.460 -0.245 0.000 0.377 101 C C 0.598 175.463 174.990 -0.208 0.000 1.321 101 C CA 0.067 58.931 59.018 -0.256 0.000 2.368 101 C CB -1.104 26.222 27.740 -0.691 0.000 2.597 101 C HN 0.511 nan 8.230 nan 0.000 0.678 102 F N 1.122 120.781 119.950 -0.486 0.000 2.402 102 F HA 0.607 5.040 4.527 -0.157 0.000 0.355 102 F C 0.330 175.930 175.800 -0.333 0.000 1.123 102 F CA -0.373 57.277 58.000 -0.583 0.000 1.021 102 F CB 0.559 38.947 39.000 -1.020 0.000 1.160 102 F HN 0.624 nan 8.300 nan 0.000 0.451 103 G N 7.411 115.724 108.800 -0.812 0.000 2.482 103 G HA2 0.648 4.461 3.960 -0.245 0.000 0.317 103 G HA3 0.648 4.461 3.960 -0.245 0.000 0.317 103 G C -1.437 173.125 174.900 -0.564 0.000 1.241 103 G CA -0.999 43.783 45.100 -0.529 0.000 0.967 103 G HN 0.767 nan 8.290 nan 0.000 0.482 104 M N 0.811 120.212 119.600 -0.332 0.000 2.433 104 M HA 0.619 4.952 4.480 -0.245 0.000 0.290 104 M C -2.144 174.048 176.300 -0.181 0.000 1.173 104 M CA -1.062 54.129 55.300 -0.182 0.000 0.905 104 M CB 2.774 35.320 32.600 -0.091 0.000 1.692 104 M HN 0.363 nan 8.290 nan 0.000 0.462 105 N N 3.661 122.256 118.700 -0.175 0.000 2.576 105 N HA 0.533 5.126 4.740 -0.245 0.000 0.269 105 N C -2.182 173.103 175.510 -0.376 0.000 1.058 105 N CA -0.360 52.549 53.050 -0.235 0.000 0.860 105 N CB 1.318 39.728 38.487 -0.129 0.000 1.249 105 N HN 0.875 nan 8.380 nan 0.000 0.525 106 L N 3.355 124.207 121.223 -0.618 0.000 2.264 106 L HA 0.546 4.739 4.340 -0.245 0.000 0.287 106 L C -0.104 176.297 176.870 -0.780 0.000 1.039 106 L CA -0.217 53.939 54.840 -1.140 0.000 0.829 106 L CB 0.757 41.410 42.059 -2.344 0.000 1.211 106 L HN 0.325 nan 8.230 nan 0.000 0.427 107 M N 4.330 123.694 119.600 -0.394 0.000 2.043 107 M HA 0.316 4.649 4.480 -0.245 0.000 0.322 107 M C -0.360 175.763 176.300 -0.295 0.000 0.962 107 M CA -0.297 54.760 55.300 -0.405 0.000 0.927 107 M CB 1.881 34.008 32.600 -0.789 0.000 1.466 107 M HN 0.355 nan 8.290 nan 0.000 0.412 108 K N 2.904 123.316 120.400 0.019 0.000 2.285 108 K HA 0.302 4.475 4.320 -0.245 0.000 0.286 108 K C -0.553 175.953 176.600 -0.157 0.000 1.072 108 K CA -0.057 56.208 56.287 -0.036 0.000 0.913 108 K CB 0.637 33.157 32.500 0.032 0.000 1.067 108 K HN 0.606 nan 8.250 nan 0.000 0.479 109 F N 1.383 121.399 119.950 0.109 0.000 2.317 109 F HA -0.011 4.371 4.527 -0.241 0.000 0.290 109 F C 1.134 176.981 175.800 0.078 0.000 1.075 109 F CA -0.023 58.027 58.000 0.082 0.000 1.380 109 F CB 0.604 39.647 39.000 0.071 0.000 1.093 109 F HN 0.589 nan 8.300 nan 0.000 0.524 110 S N -1.066 114.781 115.700 0.244 0.000 2.840 110 S HA 0.197 4.520 4.470 -0.245 0.000 0.307 110 S C -0.316 174.341 174.600 0.096 0.000 1.180 110 S CA -0.413 57.877 58.200 0.150 0.000 0.846 110 S CB 1.086 64.365 63.200 0.132 0.000 1.233 110 S HN 0.121 nan 8.310 nan 0.000 0.548 111 D N -0.105 120.334 120.400 0.064 0.000 2.363 111 D HA 0.022 4.515 4.640 -0.245 0.000 0.226 111 D C 1.005 177.328 176.300 0.038 0.000 1.020 111 D CA 0.392 54.414 54.000 0.035 0.000 0.892 111 D CB -0.292 40.521 40.800 0.023 0.000 0.900 111 D HN 0.747 nan 8.370 nan 0.000 0.531 112 K N -0.627 119.810 120.400 0.062 0.000 2.399 112 K HA 0.132 4.305 4.320 -0.245 0.000 0.196 112 K C 0.725 177.380 176.600 0.092 0.000 1.103 112 K CA -0.339 55.986 56.287 0.064 0.000 0.986 112 K CB 0.772 33.307 32.500 0.059 0.000 0.952 112 K HN -0.109 nan 8.250 nan 0.000 0.541 113 K N 1.930 122.406 120.400 0.127 0.000 2.502 113 K HA 0.322 4.495 4.320 -0.245 0.000 0.254 113 K C -1.738 174.985 176.600 0.205 0.000 0.947 113 K CA -0.556 55.845 56.287 0.189 0.000 0.834 113 K CB 2.083 34.724 32.500 0.234 0.000 1.112 113 K HN -0.074 nan 8.250 nan 0.000 0.427 114 V N 5.837 125.863 119.914 0.187 0.000 2.735 114 V HA 0.531 4.505 4.120 -0.245 0.000 0.310 114 V C -0.388 175.797 176.094 0.152 0.000 1.061 114 V CA -0.865 61.519 62.300 0.139 0.000 0.913 114 V CB 2.039 33.942 31.823 0.134 0.000 1.005 114 V HN 0.674 nan 8.190 nan 0.000 0.428 115 I N 4.975 125.562 120.570 0.029 0.000 2.406 115 I HA 0.521 4.545 4.170 -0.245 0.000 0.290 115 I C -0.830 175.175 176.117 -0.187 0.000 0.999 115 I CA -0.438 60.785 61.300 -0.129 0.000 1.124 115 I CB 1.972 39.923 38.000 -0.083 0.000 1.289 115 I HN 0.400 nan 8.210 nan 0.000 0.441 116 I N 6.777 127.202 120.570 -0.241 0.000 2.362 116 I HA 0.431 4.455 4.170 -0.245 0.000 0.289 116 I C -0.729 175.228 176.117 -0.265 0.000 0.994 116 I CA -0.662 60.509 61.300 -0.215 0.000 1.158 116 I CB 1.802 39.768 38.000 -0.057 0.000 1.315 116 I HN 0.201 nan 8.210 nan 0.000 0.451 117 V N 7.429 127.215 119.914 -0.213 0.000 2.577 117 V HA 0.567 4.540 4.120 -0.245 0.000 0.303 117 V C -0.743 175.324 176.094 -0.046 0.000 1.042 117 V CA -0.675 61.512 62.300 -0.188 0.000 0.872 117 V CB 1.534 33.278 31.823 -0.131 0.000 0.998 117 V HN 0.579 nan 8.190 nan 0.000 0.423 118 F N 1.339 121.270 119.950 -0.030 0.000 2.631 118 F HA 0.993 5.358 4.527 -0.270 0.000 0.308 118 F C -1.015 174.733 175.800 -0.086 0.000 1.097 118 F CA -0.803 57.105 58.000 -0.153 0.000 0.952 118 F CB 2.063 40.983 39.000 -0.134 0.000 1.307 118 F HN 0.458 nan 8.300 nan 0.000 0.450 119 D N 0.291 120.673 120.400 -0.031 0.000 2.742 119 D HA 0.367 4.860 4.640 -0.245 0.000 0.262 119 D C -1.936 174.303 176.300 -0.102 0.000 1.240 119 D CA -0.649 53.413 54.000 0.102 0.000 0.752 119 D CB 1.665 42.649 40.800 0.306 0.000 1.290 119 D HN 0.374 nan 8.370 nan 0.000 0.420 120 F N 1.511 121.695 119.950 0.389 0.000 2.421 120 F HA 0.338 4.730 4.527 -0.226 0.000 0.358 120 F C 0.803 176.639 175.800 0.060 0.000 1.115 120 F CA -0.108 58.029 58.000 0.228 0.000 1.160 120 F CB 0.871 40.114 39.000 0.406 0.000 1.123 120 F HN -0.031 nan 8.300 nan 0.000 0.508 121 Q N 3.240 123.019 119.800 -0.035 0.000 2.400 121 Q HA 0.151 4.344 4.340 -0.245 0.000 0.255 121 Q C -0.470 175.346 176.000 -0.305 0.000 1.008 121 Q CA -0.500 55.173 55.803 -0.217 0.000 0.841 121 Q CB 1.362 29.850 28.738 -0.417 0.000 1.220 121 Q HN 0.546 nan 8.270 nan 0.000 0.474 122 H N 4.883 123.851 119.070 -0.169 0.000 2.610 122 H HA 0.101 4.513 4.556 -0.241 0.000 0.336 122 H C -1.648 173.675 175.328 -0.009 0.000 1.087 122 H CA -1.785 54.182 56.048 -0.135 0.000 1.405 122 H CB 1.501 31.263 29.762 0.000 0.000 1.460 122 H HN 0.433 nan 8.280 nan 0.000 0.538 123 P HA -0.042 nan 4.420 nan 0.000 0.229 123 P C 0.045 177.524 177.300 0.297 0.000 1.160 123 P CA 0.678 63.798 63.100 0.033 0.000 0.777 123 P CB 0.499 32.100 31.700 -0.164 0.000 0.814 124 R N 1.148 121.890 120.500 0.403 0.000 2.298 124 R HA 0.193 4.386 4.340 -0.245 0.000 0.310 124 R C 0.401 176.786 176.300 0.142 0.000 1.068 124 R CA -0.420 55.831 56.100 0.252 0.000 0.957 124 R CB 0.317 30.699 30.300 0.137 0.000 1.003 124 R HN 0.010 nan 8.270 nan 0.000 0.454 125 E N 2.927 123.181 120.200 0.090 0.000 2.414 125 E HA -0.103 4.100 4.350 -0.245 0.000 0.263 125 E C -0.224 176.311 176.600 -0.107 0.000 1.000 125 E CA 0.441 56.783 56.400 -0.097 0.000 0.914 125 E CB 0.341 30.075 29.700 0.057 0.000 0.948 125 E HN 0.364 nan 8.360 nan 0.000 0.444 126 K N 2.052 122.320 120.400 -0.220 0.000 3.274 126 K HA -0.287 3.887 4.320 -0.245 0.000 0.300 126 K C -0.839 175.747 176.600 -0.024 0.000 1.230 126 K CA 0.809 57.032 56.287 -0.106 0.000 0.884 126 K CB -2.018 30.458 32.500 -0.041 0.000 1.242 126 K HN 0.629 nan 8.250 nan 0.000 0.467 127 Y N 1.174 121.380 120.300 -0.156 0.000 2.350 127 Y HA 0.395 4.795 4.550 -0.249 0.000 0.340 127 Y C -0.089 175.753 175.900 -0.098 0.000 1.006 127 Y CA -1.507 56.512 58.100 -0.135 0.000 1.166 127 Y CB 0.718 39.057 38.460 -0.202 0.000 1.168 127 Y HN 0.117 nan 8.280 nan 0.000 0.502 128 L N 8.991 129.838 121.223 -0.626 0.000 2.295 128 L HA 0.340 4.533 4.340 -0.245 0.000 0.288 128 L C -1.294 175.150 176.870 -0.710 0.000 1.079 128 L CA -0.035 54.517 54.840 -0.480 0.000 0.830 128 L CB -0.566 41.325 42.059 -0.279 0.000 1.200 128 L HN 0.620 nan 8.230 nan 0.000 0.438 129 F N 4.980 124.581 119.950 -0.581 0.000 2.377 129 F HA 0.762 5.146 4.527 -0.239 0.000 0.328 129 F C 0.148 175.865 175.800 -0.139 0.000 1.094 129 F CA 0.235 58.006 58.000 -0.383 0.000 1.093 129 F CB 1.467 40.424 39.000 -0.072 0.000 1.214 129 F HN 0.652 nan 8.300 nan 0.000 0.518 130 S N 2.814 117.955 115.700 -0.933 0.000 2.588 130 S HA 0.777 5.100 4.470 -0.245 0.000 0.269 130 S C -1.967 172.119 174.600 -0.857 0.000 1.157 130 S CA -0.924 56.893 58.200 -0.637 0.000 0.824 130 S CB 1.437 64.454 63.200 -0.304 0.000 1.126 130 S HN 0.579 nan 8.310 nan 0.000 0.464 131 V N 1.904 121.539 119.914 -0.465 0.000 2.483 131 V HA 0.469 4.442 4.120 -0.245 0.000 0.297 131 V C -0.679 175.294 176.094 -0.202 0.000 1.027 131 V CA -0.573 61.503 62.300 -0.373 0.000 0.855 131 V CB 1.511 33.139 31.823 -0.325 0.000 0.995 131 V HN 1.000 nan 8.190 nan 0.000 0.424 132 D N 3.085 123.385 120.400 -0.167 0.000 2.382 132 D HA 0.480 4.973 4.640 -0.245 0.000 0.245 132 D C 1.147 177.408 176.300 -0.066 0.000 1.120 132 D CA 1.810 55.750 54.000 -0.100 0.000 0.890 132 D CB 1.542 42.292 40.800 -0.084 0.000 1.201 132 D HN 0.928 nan 8.370 nan 0.000 0.433 133 G N 2.217 110.998 108.800 -0.032 0.000 2.213 133 G HA2 -0.205 3.609 3.960 -0.245 0.000 0.236 133 G HA3 -0.205 3.609 3.960 -0.245 0.000 0.236 133 G C 0.336 175.248 174.900 0.019 0.000 0.991 133 G CA 0.161 45.257 45.100 -0.005 0.000 0.629 133 G HN 0.467 nan 8.290 nan 0.000 0.517 134 L N 1.268 122.497 121.223 0.009 0.000 2.399 134 L HA 0.496 4.690 4.340 -0.245 0.000 0.265 134 L C -1.757 175.203 176.870 0.150 0.000 1.089 134 L CA -2.211 52.660 54.840 0.052 0.000 0.802 134 L CB 0.887 42.898 42.059 -0.080 0.000 1.180 134 L HN -0.118 nan 8.230 nan 0.000 0.454 135 P HA 0.082 nan 4.420 nan 0.000 0.266 135 P C -1.241 176.205 177.300 0.244 0.000 1.195 135 P CA 0.014 63.286 63.100 0.288 0.000 0.768 135 P CB 0.440 32.407 31.700 0.444 0.000 0.838 136 E N 1.126 121.419 120.200 0.154 0.000 2.183 136 E HA 0.245 4.449 4.350 -0.245 0.000 0.271 136 E C -0.578 176.070 176.600 0.080 0.000 0.919 136 E CA -0.709 55.758 56.400 0.111 0.000 0.781 136 E CB 1.382 31.120 29.700 0.063 0.000 1.140 136 E HN 0.442 nan 8.360 nan 0.000 0.402 143 F N 8.318 128.373 119.950 0.175 0.000 2.573 143 F HA 0.450 4.832 4.527 -0.241 0.000 0.349 143 F C -0.832 175.166 175.800 0.330 0.000 1.213 143 F CA 0.006 58.075 58.000 0.114 0.000 1.300 143 F CB -0.060 38.898 39.000 -0.070 0.000 1.661 143 F HN 0.513 nan 8.300 nan 0.000 0.616 144 F N 0.703 120.819 119.950 0.276 0.000 2.624 144 F HA 0.034 4.408 4.527 -0.255 0.000 0.327 144 F C -1.535 174.347 175.800 0.136 0.000 1.098 144 F CA -1.800 56.337 58.000 0.229 0.000 0.849 144 F CB -0.095 39.021 39.000 0.194 0.000 2.967 144 F HN -0.159 nan 8.300 nan 0.000 0.367 145 E N 3.279 123.514 120.200 0.057 0.000 2.366 145 E HA 0.186 4.389 4.350 -0.245 0.000 0.266 145 E C 0.086 176.520 176.600 -0.277 0.000 1.015 145 E CA -0.135 56.223 56.400 -0.070 0.000 0.906 145 E CB 0.644 30.377 29.700 0.055 0.000 0.979 145 E HN 0.406 nan 8.360 nan 0.000 0.443 146 M N 0.424 119.881 119.600 -0.238 0.000 2.241 146 M HA 0.219 4.552 4.480 -0.245 0.000 0.335 146 M C 1.347 177.595 176.300 -0.087 0.000 1.122 146 M CA 0.291 55.477 55.300 -0.191 0.000 1.164 146 M CB 0.438 32.957 32.600 -0.134 0.000 1.459 146 M HN 0.780 nan 8.290 nan 0.000 0.461 147 G N 2.223 110.998 108.800 -0.041 0.000 2.176 147 G HA2 -0.241 3.572 3.960 -0.245 0.000 0.253 147 G HA3 -0.241 3.572 3.960 -0.245 0.000 0.253 147 G C 0.013 174.849 174.900 -0.107 0.000 0.979 147 G CA 0.161 45.221 45.100 -0.066 0.000 0.641 147 G HN 0.673 nan 8.290 nan 0.000 0.530 148 N N 0.492 119.128 118.700 -0.106 0.000 2.696 148 N HA 0.444 5.037 4.740 -0.245 0.000 0.246 148 N C 0.886 176.148 175.510 -0.412 0.000 1.057 148 N CA -0.349 52.504 53.050 -0.329 0.000 0.867 148 N CB -0.053 38.276 38.487 -0.264 0.000 1.141 148 N HN 0.301 nan 8.380 nan 0.000 0.517 149 H N 0.297 119.283 119.070 -0.140 0.000 3.366 149 H HA -0.233 4.178 4.556 -0.242 0.000 0.233 149 H C -0.820 174.322 175.328 -0.310 0.000 1.102 149 H CA 1.143 57.093 56.048 -0.165 0.000 1.184 149 H CB -1.781 27.884 29.762 -0.161 0.000 1.216 149 H HN 0.378 nan 8.280 nan 0.000 0.317 150 F N 0.183 120.206 119.950 0.123 0.000 2.563 150 F HA 0.457 4.838 4.527 -0.243 0.000 0.316 150 F C 0.712 176.573 175.800 0.102 0.000 1.076 150 F CA -0.208 57.876 58.000 0.139 0.000 0.921 150 F CB 1.833 40.875 39.000 0.071 0.000 1.209 150 F HN 0.048 nan 8.300 nan 0.000 0.462 151 S N 1.002 116.923 115.700 0.369 0.000 2.758 151 S HA 0.419 4.742 4.470 -0.245 0.000 0.292 151 S C 0.828 175.552 174.600 0.206 0.000 1.131 151 S CA -0.688 57.694 58.200 0.303 0.000 0.997 151 S CB 1.574 65.076 63.200 0.504 0.000 1.111 151 S HN 0.717 nan 8.310 nan 0.000 0.552 152 K N 0.239 120.709 120.400 0.117 0.000 2.280 152 K HA -0.021 4.152 4.320 -0.245 0.000 0.202 152 K C 0.715 177.397 176.600 0.136 0.000 1.047 152 K CA 1.500 57.830 56.287 0.071 0.000 0.942 152 K CB -0.428 32.072 32.500 0.001 0.000 0.739 152 K HN 0.668 nan 8.250 nan 0.000 0.457 153 N N 0.374 119.216 118.700 0.236 0.000 2.251 153 N HA 0.113 4.707 4.740 -0.245 0.000 0.217 153 N C -0.152 175.620 175.510 0.437 0.000 1.124 153 N CA -0.202 53.053 53.050 0.341 0.000 0.843 153 N CB 0.409 39.123 38.487 0.379 0.000 1.024 153 N HN 0.122 nan 8.380 nan 0.000 0.501 154 I N 1.234 121.996 120.570 0.320 0.000 2.826 154 I HA -0.135 3.889 4.170 -0.245 0.000 0.295 154 I C -0.712 175.484 176.117 0.131 0.000 1.213 154 I CA 0.455 61.911 61.300 0.261 0.000 1.436 154 I CB 0.265 38.393 38.000 0.213 0.000 1.348 154 I HN 0.036 nan 8.210 nan 0.000 0.570 155 F N 7.939 127.748 119.950 -0.235 0.000 2.375 155 F HA 0.505 4.882 4.527 -0.251 0.000 0.361 155 F C -0.962 174.494 175.800 -0.574 0.000 1.117 155 F CA -0.467 57.225 58.000 -0.513 0.000 1.037 155 F CB 1.065 39.368 39.000 -1.162 0.000 1.192 155 F HN 0.081 nan 8.300 nan 0.000 0.452 156 V N 6.801 126.290 119.914 -0.707 0.000 2.531 156 V HA 0.663 4.636 4.120 -0.245 0.000 0.301 156 V C -0.589 175.041 176.094 -0.772 0.000 1.034 156 V CA -0.768 61.169 62.300 -0.606 0.000 0.865 156 V CB 1.697 33.291 31.823 -0.382 0.000 0.995 156 V HN 0.561 nan 8.190 nan 0.000 0.424 157 R N 2.995 123.042 120.500 -0.756 0.000 2.673 157 R HA 0.552 4.745 4.340 -0.245 0.000 0.281 157 R C -1.753 174.225 176.300 -0.537 0.000 0.991 157 R CA -0.715 55.001 56.100 -0.639 0.000 0.896 157 R CB 2.290 32.059 30.300 -0.885 0.000 1.201 157 R HN 0.647 nan 8.270 nan 0.000 0.457 158 Y N 0.900 121.158 120.300 -0.072 0.000 2.341 158 Y HA 0.516 4.924 4.550 -0.237 0.000 0.337 158 Y C 0.838 176.793 175.900 0.091 0.000 1.014 158 Y CA -0.388 57.728 58.100 0.026 0.000 1.111 158 Y CB 1.467 39.943 38.460 0.028 0.000 1.194 158 Y HN 0.756 nan 8.280 nan 0.000 0.462 159 C N -0.082 119.371 119.300 0.254 0.000 3.276 159 C HA 0.676 4.989 4.460 -0.245 0.000 0.370 159 C C -1.283 173.806 174.990 0.165 0.000 1.624 159 C CA -1.617 57.536 59.018 0.225 0.000 1.179 159 C CB 1.384 29.302 27.740 0.298 0.000 1.909 159 C HN 0.795 nan 8.230 nan 0.000 0.434 160 K N 0.701 121.173 120.400 0.121 0.000 2.095 160 K HA 0.438 4.611 4.320 -0.245 0.000 0.252 160 K C -1.980 174.638 176.600 0.030 0.000 0.977 160 K CA -1.395 54.935 56.287 0.072 0.000 0.900 160 K CB 1.363 33.893 32.500 0.051 0.000 1.060 160 K HN 0.355 nan 8.250 nan 0.000 0.449 161 P HA -0.237 nan 4.420 nan 0.000 0.217 161 P C 0.047 177.284 177.300 -0.106 0.000 1.151 161 P CA 1.625 64.659 63.100 -0.108 0.000 0.849 161 P CB 0.048 31.686 31.700 -0.103 0.000 0.787 162 D N -1.582 118.788 120.400 -0.050 0.000 2.349 162 D HA -0.074 4.419 4.640 -0.245 0.000 0.224 162 D C 1.210 177.499 176.300 -0.018 0.000 1.029 162 D CA 0.476 54.452 54.000 -0.041 0.000 0.879 162 D CB -0.647 40.138 40.800 -0.025 0.000 0.906 162 D HN 0.253 nan 8.370 nan 0.000 0.528 163 E N 0.169 120.374 120.200 0.007 0.000 2.476 163 E HA 0.000 4.203 4.350 -0.245 0.000 0.199 163 E C 2.078 178.717 176.600 0.065 0.000 1.021 163 E CA 0.164 56.580 56.400 0.027 0.000 0.907 163 E CB 0.597 30.332 29.700 0.059 0.000 0.974 163 E HN 0.339 nan 8.360 nan 0.000 0.489 164 V N -0.304 119.666 119.914 0.092 0.000 2.392 164 V HA -0.232 3.741 4.120 -0.245 0.000 0.249 164 V C 1.333 177.641 176.094 0.357 0.000 1.059 164 V CA 1.816 64.263 62.300 0.246 0.000 1.051 164 V CB -0.280 31.584 31.823 0.069 0.000 0.658 164 V HN 0.035 nan 8.190 nan 0.000 0.455 165 D N 0.753 121.265 120.400 0.186 0.000 2.378 165 D HA -0.081 4.412 4.640 -0.245 0.000 0.227 165 D C 2.307 178.619 176.300 0.020 0.000 1.012 165 D CA 1.213 55.292 54.000 0.131 0.000 0.905 165 D CB -0.107 40.721 40.800 0.046 0.000 0.895 165 D HN 0.900 nan 8.370 nan 0.000 0.532 166 Q N -0.505 119.248 119.800 -0.079 0.000 2.435 166 Q HA -0.133 4.060 4.340 -0.245 0.000 0.207 166 Q C 0.566 176.391 176.000 -0.291 0.000 0.956 166 Q CA 0.877 56.532 55.803 -0.246 0.000 0.917 166 Q CB -0.184 28.323 28.738 -0.384 0.000 0.997 166 Q HN 0.320 nan 8.270 nan 0.000 0.497 167 Y N -0.122 120.320 120.300 0.236 0.000 2.485 167 Y HA 0.161 4.566 4.550 -0.243 0.000 0.260 167 Y C 1.403 177.380 175.900 0.128 0.000 1.173 167 Y CA -0.533 57.733 58.100 0.277 0.000 1.252 167 Y CB 0.390 39.147 38.460 0.495 0.000 1.123 167 Y HN 0.106 nan 8.280 nan 0.000 0.524 168 L N 0.370 121.627 121.223 0.058 0.000 2.141 168 L HA -0.143 4.051 4.340 -0.245 0.000 0.209 168 L C 1.628 178.454 176.870 -0.074 0.000 1.094 168 L CA 1.914 56.616 54.840 -0.229 0.000 0.763 168 L CB -0.317 41.545 42.059 -0.329 0.000 0.908 168 L HN 0.106 nan 8.230 nan 0.000 0.437 169 D N -1.263 119.137 120.400 -0.000 0.000 2.178 169 D HA -0.130 4.363 4.640 -0.245 0.000 0.202 169 D C 1.954 178.287 176.300 0.056 0.000 0.974 169 D CA 1.648 55.658 54.000 0.017 0.000 0.841 169 D CB 0.007 40.825 40.800 0.029 0.000 0.953 169 D HN 0.376 nan 8.370 nan 0.000 0.478 170 T N 0.742 115.359 114.554 0.105 0.000 2.777 170 T HA -0.129 4.074 4.350 -0.245 0.000 0.266 170 T C 1.673 176.423 174.700 0.083 0.000 1.040 170 T CA 0.425 62.602 62.100 0.129 0.000 1.141 170 T CB -0.403 68.509 68.868 0.072 0.000 0.868 170 T HN 0.076 nan 8.240 nan 0.000 0.444 171 F N 2.277 122.067 119.950 -0.267 0.000 2.120 171 F HA -0.127 4.228 4.527 -0.286 0.000 0.300 171 F C 2.080 177.688 175.800 -0.320 0.000 1.095 171 F CA 1.390 58.985 58.000 -0.675 0.000 1.249 171 F CB -0.244 38.321 39.000 -0.726 0.000 0.995 171 F HN 0.014 nan 8.300 nan 0.000 0.480 172 K N -0.329 119.968 120.400 -0.172 0.000 2.209 172 K HA -0.156 4.017 4.320 -0.245 0.000 0.204 172 K C 1.914 178.434 176.600 -0.134 0.000 1.048 172 K CA 1.287 57.448 56.287 -0.210 0.000 0.940 172 K CB -0.431 32.004 32.500 -0.109 0.000 0.729 172 K HN 0.294 nan 8.250 nan 0.000 0.451 173 L N -0.008 121.215 121.223 0.000 0.000 2.027 173 L HA -0.149 4.045 4.340 -0.245 0.000 0.206 173 L C 1.785 178.709 176.870 0.090 0.000 1.074 173 L CA 1.713 56.590 54.840 0.063 0.000 0.745 173 L CB -0.525 41.619 42.059 0.142 0.000 0.898 173 L HN 0.091 nan 8.230 nan 0.000 0.433 174 Y N -0.142 120.108 120.300 -0.082 0.000 2.128 174 Y HA -0.254 4.146 4.550 -0.250 0.000 0.284 174 Y C 2.478 178.211 175.900 -0.278 0.000 1.154 174 Y CA 1.883 59.947 58.100 -0.061 0.000 1.149 174 Y CB -0.787 37.600 38.460 -0.121 0.000 0.976 174 Y HN 0.148 nan 8.280 nan 0.000 0.505 175 L N -1.256 119.724 121.223 -0.405 0.000 2.083 175 L HA -0.248 3.945 4.340 -0.245 0.000 0.209 175 L C 2.309 179.067 176.870 -0.186 0.000 1.083 175 L CA 1.751 56.321 54.840 -0.450 0.000 0.752 175 L CB -0.905 40.810 42.059 -0.573 0.000 0.899 175 L HN 0.204 nan 8.230 nan 0.000 0.433 176 T N -0.675 113.793 114.554 -0.142 0.000 2.708 176 T HA -0.136 4.067 4.350 -0.245 0.000 0.266 176 T C 1.938 176.627 174.700 -0.019 0.000 1.037 176 T CA 0.995 63.039 62.100 -0.094 0.000 1.146 176 T CB -0.021 68.803 68.868 -0.073 0.000 0.865 176 T HN 0.145 nan 8.240 nan 0.000 0.435 177 K N 0.662 121.085 120.400 0.038 0.000 2.057 177 K HA -0.040 4.134 4.320 -0.245 0.000 0.207 177 K C 1.979 178.661 176.600 0.137 0.000 1.049 177 K CA 1.143 57.465 56.287 0.058 0.000 0.931 177 K CB -0.819 31.713 32.500 0.052 0.000 0.714 177 K HN 0.402 nan 8.250 nan 0.000 0.440 178 Y N 2.252 122.620 120.300 0.113 0.000 2.181 178 Y HA -0.180 4.242 4.550 -0.213 0.000 0.288 178 Y C 2.421 178.455 175.900 0.223 0.000 1.146 178 Y CA 1.576 59.803 58.100 0.212 0.000 1.164 178 Y CB -0.179 38.415 38.460 0.223 0.000 0.982 178 Y HN 0.047 nan 8.280 nan 0.000 0.515 179 K N 0.247 120.751 120.400 0.174 0.000 2.147 179 K HA -0.200 3.973 4.320 -0.245 0.000 0.205 179 K C 1.847 178.436 176.600 -0.019 0.000 1.049 179 K CA 1.780 58.114 56.287 0.077 0.000 0.936 179 K CB -0.128 32.259 32.500 -0.189 0.000 0.722 179 K HN 0.420 nan 8.250 nan 0.000 0.446 180 E N 0.343 120.523 120.200 -0.034 0.000 2.077 180 E HA -0.190 4.013 4.350 -0.245 0.000 0.193 180 E C 2.084 178.635 176.600 -0.083 0.000 0.989 180 E CA 1.662 58.029 56.400 -0.054 0.000 0.800 180 E CB -0.067 29.606 29.700 -0.044 0.000 0.746 180 E HN 0.339 nan 8.360 nan 0.000 0.452 181 M N 0.324 119.869 119.600 -0.092 0.000 2.080 181 M HA -0.194 4.139 4.480 -0.245 0.000 0.260 181 M C 2.211 178.381 176.300 -0.217 0.000 1.068 181 M CA 1.195 56.419 55.300 -0.127 0.000 1.109 181 M CB -0.195 32.340 32.600 -0.109 0.000 1.342 181 M HN 0.150 nan 8.290 nan 0.000 0.405 182 I N 0.251 120.641 120.570 -0.300 0.000 2.179 182 I HA -0.271 3.752 4.170 -0.245 0.000 0.242 182 I C 1.738 177.635 176.117 -0.366 0.000 1.088 182 I CA 1.701 62.768 61.300 -0.388 0.000 1.357 182 I CB -1.358 36.420 38.000 -0.369 0.000 1.051 182 I HN 0.270 nan 8.210 nan 0.000 0.409 183 D N 0.735 121.005 120.400 -0.215 0.000 2.224 183 D HA -0.106 4.388 4.640 -0.245 0.000 0.205 183 D C 1.858 178.057 176.300 -0.167 0.000 0.965 183 D CA 0.756 54.649 54.000 -0.177 0.000 0.852 183 D CB -0.232 40.529 40.800 -0.063 0.000 0.947 183 D HN 0.279 nan 8.370 nan 0.000 0.494 184 N N 0.270 118.883 118.700 -0.145 0.000 2.376 184 N HA -0.007 4.586 4.740 -0.245 0.000 0.177 184 N C 1.258 176.692 175.510 -0.126 0.000 1.024 184 N CA 0.464 53.449 53.050 -0.110 0.000 0.893 184 N CB -0.015 38.423 38.487 -0.082 0.000 0.980 184 N HN 0.225 nan 8.380 nan 0.000 0.439 185 N N 0.893 119.489 118.700 -0.173 0.000 2.432 185 N HA 0.046 4.640 4.740 -0.245 0.000 0.174 185 N C -0.367 175.023 175.510 -0.200 0.000 1.037 185 N CA 0.207 53.160 53.050 -0.162 0.000 0.892 185 N CB 0.511 38.907 38.487 -0.153 0.000 1.049 185 N HN 0.081 nan 8.380 nan 0.000 0.442 186 K N 1.037 121.230 120.400 -0.345 0.000 3.419 186 K HA -0.110 4.063 4.320 -0.245 0.000 0.272 186 K C -2.579 173.901 176.600 -0.201 0.000 0.973 186 K CA 0.002 56.029 56.287 -0.432 0.000 0.749 186 K CB -1.017 31.372 32.500 -0.185 0.000 1.403 186 K HN 0.348 nan 8.250 nan 0.000 0.456 187 P HA -0.031 nan 4.420 nan 0.000 0.268 187 P C 0.566 177.863 177.300 -0.005 0.000 1.205 187 P CA 0.110 63.150 63.100 -0.100 0.000 0.771 187 P CB 1.166 32.786 31.700 -0.135 0.000 0.858 188 V N -0.794 119.116 119.914 -0.006 0.000 3.398 188 V HA 0.385 4.358 4.120 -0.245 0.000 0.298 188 V C 0.875 176.967 176.094 -0.003 0.000 1.496 188 V CA 0.346 62.654 62.300 0.013 0.000 1.044 188 V CB -0.145 31.686 31.823 0.014 0.000 0.880 188 V HN 0.556 nan 8.190 nan 0.000 0.443 189 G N 0.753 109.542 108.800 -0.018 0.000 2.594 189 G HA2 0.469 4.283 3.960 -0.245 0.000 0.243 189 G HA3 0.469 4.283 3.960 -0.245 0.000 0.243 189 G C 0.047 174.938 174.900 -0.014 0.000 1.229 189 G CA -0.100 44.984 45.100 -0.025 0.000 0.843 189 G HN 0.552 nan 8.290 nan 0.000 0.578 190 E N -0.009 120.177 120.200 -0.024 0.000 3.306 190 E HA 0.032 4.236 4.350 -0.245 0.000 0.197 190 E C -0.878 175.687 176.600 -0.058 0.000 0.980 190 E CA -0.375 56.012 56.400 -0.021 0.000 1.259 190 E CB 0.818 30.512 29.700 -0.010 0.000 1.112 190 E HN 0.405 nan 8.360 nan 0.000 0.458 191 D N 1.903 122.255 120.400 -0.080 0.000 2.435 191 D HA -0.023 4.470 4.640 -0.245 0.000 0.230 191 D C 1.378 177.569 176.300 -0.183 0.000 1.215 191 D CA 0.113 54.042 54.000 -0.119 0.000 0.947 191 D CB 0.765 41.492 40.800 -0.122 0.000 1.048 191 D HN 0.159 nan 8.370 nan 0.000 0.512 192 T N -0.601 113.809 114.554 -0.239 0.000 3.025 192 T HA -0.191 4.012 4.350 -0.245 0.000 0.270 192 T C 1.691 176.201 174.700 -0.317 0.000 1.126 192 T CA 1.472 63.285 62.100 -0.479 0.000 1.105 192 T CB -0.421 67.978 68.868 -0.782 0.000 0.884 192 T HN 0.354 nan 8.240 nan 0.000 0.522 193 T N -0.631 113.811 114.554 -0.187 0.000 3.055 193 T HA 0.080 4.283 4.350 -0.245 0.000 0.265 193 T C 1.874 176.495 174.700 -0.132 0.000 1.111 193 T CA 0.492 62.529 62.100 -0.104 0.000 1.118 193 T CB -0.781 68.047 68.868 -0.067 0.000 0.909 193 T HN 0.242 nan 8.240 nan 0.000 0.501 194 V N 0.654 120.410 119.914 -0.264 0.000 2.453 194 V HA -0.178 3.795 4.120 -0.245 0.000 0.252 194 V C 1.892 177.736 176.094 -0.416 0.000 1.068 194 V CA 1.625 63.675 62.300 -0.416 0.000 1.070 194 V CB -0.907 30.518 31.823 -0.663 0.000 0.664 194 V HN 0.609 nan 8.190 nan 0.000 0.461 195 Y N -0.910 119.411 120.300 0.035 0.000 2.461 195 Y HA 0.150 4.573 4.550 -0.212 0.000 0.277 195 Y C 2.387 178.438 175.900 0.253 0.000 1.182 195 Y CA 0.492 58.725 58.100 0.222 0.000 1.276 195 Y CB -0.283 38.438 38.460 0.435 0.000 1.087 195 Y HN 0.205 nan 8.280 nan 0.000 0.519 196 S N 0.211 116.042 115.700 0.218 0.000 2.355 196 S HA -0.175 4.148 4.470 -0.245 0.000 0.222 196 S C 1.739 176.427 174.600 0.148 0.000 1.031 196 S CA 1.786 60.093 58.200 0.177 0.000 0.993 196 S CB -0.164 63.095 63.200 0.099 0.000 0.859 196 S HN 0.381 nan 8.310 nan 0.000 0.453 197 D N 0.470 120.955 120.400 0.141 0.000 2.123 197 D HA -0.079 4.414 4.640 -0.245 0.000 0.196 197 D C 1.562 177.903 176.300 0.069 0.000 0.992 197 D CA 1.090 55.175 54.000 0.143 0.000 0.833 197 D CB -0.556 40.363 40.800 0.198 0.000 0.954 197 D HN 0.510 nan 8.370 nan 0.000 0.455 198 F N 2.017 121.878 119.950 -0.149 0.000 2.075 198 F HA -0.177 4.162 4.527 -0.312 0.000 0.297 198 F C 1.777 177.486 175.800 -0.151 0.000 1.113 198 F CA 1.423 59.162 58.000 -0.435 0.000 1.218 198 F CB -0.305 38.584 39.000 -0.184 0.000 0.984 198 F HN -0.218 nan 8.300 nan 0.000 0.472 199 D N -0.429 119.916 120.400 -0.092 0.000 2.178 199 D HA -0.134 4.359 4.640 -0.245 0.000 0.201 199 D C 2.294 178.443 176.300 -0.253 0.000 0.980 199 D CA 1.750 55.633 54.000 -0.194 0.000 0.842 199 D CB -0.513 40.369 40.800 0.137 0.000 0.948 199 D HN 0.316 nan 8.370 nan 0.000 0.472 200 T N -0.452 114.041 114.554 -0.102 0.000 2.777 200 T HA -0.166 4.037 4.350 -0.245 0.000 0.266 200 T C 1.749 176.383 174.700 -0.109 0.000 1.040 200 T CA 0.807 62.867 62.100 -0.067 0.000 1.141 200 T CB -0.410 68.473 68.868 0.025 0.000 0.868 200 T HN 0.249 nan 8.240 nan 0.000 0.444 201 Y N 1.485 121.643 120.300 -0.236 0.000 2.145 201 Y HA -0.136 4.260 4.550 -0.258 0.000 0.286 201 Y C 2.248 177.939 175.900 -0.348 0.000 1.145 201 Y CA 1.281 59.269 58.100 -0.187 0.000 1.148 201 Y CB -0.269 38.150 38.460 -0.069 0.000 0.981 201 Y HN 0.010 nan 8.280 nan 0.000 0.507 202 M N -0.262 118.970 119.600 -0.612 0.000 2.159 202 M HA -0.185 4.148 4.480 -0.245 0.000 0.263 202 M C 2.040 177.692 176.300 -1.080 0.000 1.063 202 M CA 1.843 56.520 55.300 -1.039 0.000 1.110 202 M CB -1.579 29.933 32.600 -1.813 0.000 1.374 202 M HN 0.259 nan 8.290 nan 0.000 0.411 203 T N 1.211 115.233 114.554 -0.887 0.000 2.737 203 T HA -0.148 4.055 4.350 -0.245 0.000 0.269 203 T C 1.337 175.873 174.700 -0.275 0.000 1.040 203 T CA 1.366 63.208 62.100 -0.429 0.000 1.142 203 T CB -0.183 68.570 68.868 -0.192 0.000 0.861 203 T HN 0.402 nan 8.240 nan 0.000 0.456 204 E N 0.453 120.472 120.200 -0.302 0.000 2.476 204 E HA 0.190 4.394 4.350 -0.245 0.000 0.191 204 E C 1.607 178.040 176.600 -0.278 0.000 1.064 204 E CA -0.060 56.202 56.400 -0.229 0.000 0.866 204 E CB -0.183 29.410 29.700 -0.180 0.000 0.952 204 E HN 0.360 nan 8.360 nan 0.000 0.492 205 L N 1.285 122.296 121.223 -0.353 0.000 2.140 205 L HA 0.098 4.291 4.340 -0.245 0.000 0.201 205 L C -0.059 176.661 176.870 -0.250 0.000 1.191 205 L CA 1.147 55.790 54.840 -0.329 0.000 0.825 205 L CB -0.227 41.644 42.059 -0.313 0.000 0.970 205 L HN -0.224 nan 8.230 nan 0.000 0.477 206 D N 1.191 121.491 120.400 -0.167 0.000 2.362 206 D HA 0.170 4.663 4.640 -0.245 0.000 0.242 206 D C -1.974 174.296 176.300 -0.050 0.000 1.132 206 D CA -1.057 52.881 54.000 -0.104 0.000 0.907 206 D CB 0.182 40.974 40.800 -0.013 0.000 1.195 206 D HN 0.283 nan 8.370 nan 0.000 0.429 207 P HA 0.001 nan 4.420 nan 0.000 0.269 207 P C 0.724 178.090 177.300 0.110 0.000 1.601 207 P CA 0.067 63.176 63.100 0.014 0.000 0.831 207 P CB -0.009 31.686 31.700 -0.009 0.000 1.688 208 V N 0.301 120.299 119.914 0.140 0.000 2.332 208 V HA -0.272 3.701 4.120 -0.245 0.000 0.248 208 V C 2.807 179.073 176.094 0.286 0.000 1.055 208 V CA 1.980 64.425 62.300 0.242 0.000 1.038 208 V CB -0.983 31.002 31.823 0.270 0.000 0.651 208 V HN 0.205 nan 8.190 nan 0.000 0.450 209 R N 0.905 121.532 120.500 0.211 0.000 2.094 209 R HA -0.135 4.058 4.340 -0.245 0.000 0.239 209 R C 2.329 178.738 176.300 0.182 0.000 1.137 209 R CA 2.073 58.289 56.100 0.195 0.000 0.943 209 R CB -1.383 28.995 30.300 0.130 0.000 0.850 209 R HN 0.487 nan 8.270 nan 0.000 0.433 210 G N -1.090 107.800 108.800 0.150 0.000 2.446 210 G HA2 -0.347 3.466 3.960 -0.245 0.000 0.217 210 G HA3 -0.347 3.466 3.960 -0.245 0.000 0.217 210 G C 1.478 176.473 174.900 0.158 0.000 1.168 210 G CA 1.028 46.202 45.100 0.124 0.000 0.771 210 G HN 0.519 nan 8.290 nan 0.000 0.551 211 Y N 0.592 120.953 120.300 0.102 0.000 2.200 211 Y HA -0.060 4.347 4.550 -0.238 0.000 0.290 211 Y C 2.760 178.756 175.900 0.160 0.000 1.137 211 Y CA 1.710 59.880 58.100 0.118 0.000 1.163 211 Y CB 0.045 38.592 38.460 0.144 0.000 0.988 211 Y HN 0.072 nan 8.280 nan 0.000 0.518 212 M N 0.302 120.099 119.600 0.329 0.000 2.288 212 M HA -0.106 4.227 4.480 -0.245 0.000 0.266 212 M C 2.148 178.586 176.300 0.231 0.000 1.072 212 M CA 1.386 56.894 55.300 0.346 0.000 1.132 212 M CB -0.897 31.924 32.600 0.368 0.000 1.386 212 M HN 0.266 nan 8.290 nan 0.000 0.432 213 K N 0.861 121.347 120.400 0.143 0.000 2.002 213 K HA -0.188 3.986 4.320 -0.245 0.000 0.209 213 K C 1.944 178.542 176.600 -0.004 0.000 1.048 213 K CA 1.512 57.845 56.287 0.078 0.000 0.930 213 K CB -0.207 32.331 32.500 0.064 0.000 0.714 213 K HN 0.260 nan 8.250 nan 0.000 0.438 214 N N 0.406 119.072 118.700 -0.057 0.000 2.104 214 N HA -0.192 4.401 4.740 -0.245 0.000 0.190 214 N C 1.500 176.868 175.510 -0.237 0.000 1.024 214 N CA 1.495 54.465 53.050 -0.133 0.000 0.853 214 N CB 0.087 38.486 38.487 -0.147 0.000 1.008 214 N HN 0.068 nan 8.380 nan 0.000 0.424 215 K N -0.655 119.535 120.400 -0.351 0.000 2.137 215 K HA 0.080 4.253 4.320 -0.245 0.000 0.202 215 K C 0.895 177.040 176.600 -0.758 0.000 1.052 215 K CA 1.059 56.955 56.287 -0.652 0.000 0.961 215 K CB 0.006 31.949 32.500 -0.927 0.000 0.741 215 K HN 0.203 nan 8.250 nan 0.000 0.452 216 F N -1.557 118.322 119.950 -0.119 0.000 2.831 216 F HA 0.376 4.758 4.527 -0.240 0.000 0.334 216 F C 0.680 176.382 175.800 -0.164 0.000 1.071 216 F CA 0.124 58.047 58.000 -0.129 0.000 1.172 216 F CB 1.258 40.209 39.000 -0.082 0.000 1.054 216 F HN 0.032 nan 8.300 nan 0.000 0.572 217 G N 0.646 109.461 108.800 0.026 0.000 2.612 217 G HA2 -0.151 3.662 3.960 -0.245 0.000 0.686 217 G HA3 -0.151 3.662 3.960 -0.245 0.000 0.686 217 G C 0.215 175.127 174.900 0.020 0.000 1.274 217 G CA -0.384 44.708 45.100 -0.014 0.000 0.849 217 G HN -0.054 nan 8.290 nan 0.000 0.595 218 E N 0.103 120.309 120.200 0.009 0.000 2.051 218 E HA -0.039 4.164 4.350 -0.245 0.000 0.189 218 E C 2.725 179.355 176.600 0.049 0.000 0.979 218 E CA 1.993 58.415 56.400 0.037 0.000 0.803 218 E CB -0.707 29.008 29.700 0.024 0.000 0.761 218 E HN 0.813 nan 8.360 nan 0.000 0.451 219 G N 1.034 109.842 108.800 0.013 0.000 2.418 219 G HA2 -0.269 3.544 3.960 -0.245 0.000 0.217 219 G HA3 -0.269 3.544 3.960 -0.245 0.000 0.217 219 G C 1.784 176.713 174.900 0.049 0.000 1.158 219 G CA 0.647 45.761 45.100 0.022 0.000 0.771 219 G HN 0.190 nan 8.290 nan 0.000 0.545 220 R N 0.110 120.582 120.500 -0.047 0.000 2.075 220 R HA -0.002 4.191 4.340 -0.245 0.000 0.232 220 R C 2.956 179.428 176.300 0.287 0.000 1.126 220 R CA 1.258 57.297 56.100 -0.102 0.000 0.963 220 R CB -0.395 29.522 30.300 -0.638 0.000 0.858 220 R HN 0.421 nan 8.270 nan 0.000 0.435 221 S N 0.857 116.698 115.700 0.235 0.000 2.356 221 S HA -0.205 4.118 4.470 -0.245 0.000 0.223 221 S C 1.991 176.787 174.600 0.328 0.000 1.032 221 S CA 1.387 59.776 58.200 0.316 0.000 1.005 221 S CB -0.144 63.194 63.200 0.231 0.000 0.867 221 S HN 0.289 nan 8.310 nan 0.000 0.449 222 E N 1.122 121.462 120.200 0.234 0.000 2.058 222 E HA -0.147 4.056 4.350 -0.245 0.000 0.194 222 E C 2.160 178.909 176.600 0.248 0.000 0.997 222 E CA 1.495 58.015 56.400 0.200 0.000 0.801 222 E CB -0.617 29.168 29.700 0.143 0.000 0.746 222 E HN 0.590 nan 8.360 nan 0.000 0.450 223 A N 0.380 123.401 122.820 0.334 0.000 1.969 223 A HA -0.141 4.032 4.320 -0.245 0.000 0.218 223 A C 2.061 179.940 177.584 0.491 0.000 1.169 223 A CA 1.180 53.481 52.037 0.440 0.000 0.635 223 A CB -0.836 18.500 19.000 0.561 0.000 0.810 223 A HN 0.423 nan 8.150 nan 0.000 0.445 224 F N 0.834 121.023 119.950 0.398 0.000 2.102 224 F HA -0.150 4.234 4.527 -0.238 0.000 0.298 224 F C 2.221 178.002 175.800 -0.032 0.000 1.105 224 F CA 1.991 60.080 58.000 0.147 0.000 1.239 224 F CB -0.455 38.678 39.000 0.222 0.000 0.991 224 F HN 0.029 nan 8.300 nan 0.000 0.474 225 V N 0.850 120.781 119.914 0.029 0.000 2.270 225 V HA -0.291 3.682 4.120 -0.245 0.000 0.245 225 V C 2.086 178.112 176.094 -0.114 0.000 1.043 225 V CA 2.268 64.511 62.300 -0.095 0.000 1.014 225 V CB -0.753 31.140 31.823 0.116 0.000 0.645 225 V HN 0.377 nan 8.190 nan 0.000 0.447 226 N N -0.334 118.356 118.700 -0.016 0.000 2.395 226 N HA -0.045 4.549 4.740 -0.245 0.000 0.175 226 N C 1.125 176.589 175.510 -0.076 0.000 1.029 226 N CA 0.985 54.029 53.050 -0.010 0.000 0.897 226 N CB 0.061 38.580 38.487 0.053 0.000 0.991 226 N HN 0.485 nan 8.380 nan 0.000 0.441 227 D N -1.196 119.148 120.400 -0.092 0.000 2.417 227 D HA 0.081 4.575 4.640 -0.245 0.000 0.207 227 D C 0.934 176.963 176.300 -0.453 0.000 1.075 227 D CA -0.014 53.926 54.000 -0.101 0.000 0.851 227 D CB 0.391 41.317 40.800 0.210 0.000 0.976 227 D HN 0.133 nan 8.370 nan 0.000 0.505 228 F N 0.460 119.851 119.950 -0.931 0.000 2.532 228 F HA 0.250 4.638 4.527 -0.231 0.000 0.276 228 F C 1.728 176.911 175.800 -1.029 0.000 0.911 228 F CA 0.193 57.412 58.000 -1.303 0.000 1.196 228 F CB -0.120 37.728 39.000 -1.921 0.000 1.087 228 F HN -0.269 nan 8.300 nan 0.000 0.775 229 L N -0.614 119.928 121.223 -1.134 0.000 2.044 229 L HA -0.062 4.131 4.340 -0.245 0.000 0.205 229 L C 0.047 176.066 176.870 -1.419 0.000 1.075 229 L CA 1.212 55.175 54.840 -1.461 0.000 0.747 229 L CB -0.278 40.803 42.059 -1.630 0.000 0.903 229 L HN 0.064 nan 8.230 nan 0.000 0.435 230 F N -1.240 118.422 119.950 -0.479 0.000 2.584 230 F HA 0.164 4.530 4.527 -0.268 0.000 0.328 230 F C 1.012 176.617 175.800 -0.325 0.000 1.407 230 F CA -0.720 57.065 58.000 -0.358 0.000 1.145 230 F CB 0.259 39.092 39.000 -0.279 0.000 1.440 230 F HN -0.143 nan 8.300 nan 0.000 0.580 231 S N -1.741 113.734 115.700 -0.374 0.000 2.556 231 S HA 0.047 4.370 4.470 -0.245 0.000 0.216 231 S C 0.847 175.357 174.600 -0.150 0.000 0.970 231 S CA 0.190 58.211 58.200 -0.299 0.000 0.912 231 S CB -0.379 62.561 63.200 -0.433 0.000 0.790 231 S HN 0.347 nan 8.310 nan 0.000 0.504 232 Y N 2.146 122.398 120.300 -0.079 0.000 2.457 232 Y HA 0.442 4.847 4.550 -0.242 0.000 0.263 232 Y C 1.182 177.101 175.900 0.032 0.000 1.164 232 Y CA -1.519 56.568 58.100 -0.021 0.000 1.274 232 Y CB -0.533 37.938 38.460 0.019 0.000 1.097 232 Y HN 0.220 nan 8.280 nan 0.000 0.523 233 K N 0.000 120.493 120.400 0.155 0.000 2.780 233 K HA 0.000 4.173 4.320 -0.245 0.000 0.191 233 K CA 0.000 56.348 56.287 0.101 0.000 0.838 233 K CB 0.000 32.535 32.500 0.058 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543