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 2x86_1_N DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGACSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVF GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFPDKLKG RYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 I N 4.862 125.492 120.570 0.101 0.000 2.569 2 I HA 0.547 4.717 4.170 -0.000 0.000 0.296 2 I C -0.891 175.284 176.117 0.097 0.000 1.028 2 I CA -0.810 60.568 61.300 0.131 0.000 1.082 2 I CB 2.316 40.433 38.000 0.195 0.000 1.264 2 I HN 0.613 nan 8.210 nan 0.000 0.429 3 I N 6.119 126.747 120.570 0.096 0.000 2.378 3 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 3 I C -0.789 175.374 176.117 0.077 0.000 0.992 3 I CA -0.790 60.510 61.300 0.001 0.000 1.154 3 I CB 1.784 39.730 38.000 -0.091 0.000 1.315 3 I HN 0.129 nan 8.210 nan 0.000 0.448 4 V N 4.707 124.623 119.914 0.004 0.000 2.325 4 V HA 0.245 4.364 4.120 -0.000 0.000 0.280 4 V C 0.379 176.442 176.094 -0.051 0.000 1.016 4 V CA -0.662 61.668 62.300 0.050 0.000 0.818 4 V CB 1.375 33.206 31.823 0.014 0.000 1.019 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 T N 0.921 115.472 114.554 -0.005 0.000 2.904 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 5 T C 1.238 175.933 174.700 -0.008 0.000 1.018 5 T CA 0.532 62.613 62.100 -0.031 0.000 1.075 5 T CB 1.410 70.372 68.868 0.157 0.000 0.986 5 T HN 1.839 nan 8.240 nan 0.000 0.523 6 G N 1.247 110.022 108.800 -0.041 0.000 2.168 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 6 G C 1.109 175.989 174.900 -0.034 0.000 0.997 6 G CA 0.345 45.426 45.100 -0.033 0.000 0.708 6 G HN 1.488 nan 8.290 nan 0.000 0.520 7 G N -0.048 108.730 108.800 -0.037 0.000 2.479 7 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 7 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 7 G C 1.564 176.451 174.900 -0.021 0.000 1.115 7 G CA 1.995 47.074 45.100 -0.036 0.000 0.757 7 G HN 1.649 nan 8.290 nan 0.000 0.560 8 A N -0.214 122.604 122.820 -0.004 0.000 2.348 8 A HA 0.614 4.934 4.320 -0.000 0.000 0.224 8 A C 1.501 178.996 177.584 -0.149 0.000 1.227 8 A CA 0.759 52.771 52.037 -0.042 0.000 0.885 8 A CB 0.062 19.064 19.000 0.004 0.000 0.933 8 A HN 0.499 nan 8.150 nan 0.000 0.506 9 G N -1.762 106.981 108.800 -0.095 0.000 2.525 9 G HA2 0.361 4.321 3.960 -0.000 0.000 0.287 9 G HA3 0.361 4.321 3.960 -0.000 0.000 0.287 9 G C 0.645 175.609 174.900 0.106 0.000 1.350 9 G CA -0.124 44.950 45.100 -0.043 0.000 1.039 9 G HN 0.099 nan 8.290 nan 0.000 0.513 10 F N -0.060 119.942 119.950 0.086 0.000 1.997 10 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 10 F C 2.501 178.200 175.800 -0.169 0.000 1.160 10 F CA 1.442 59.421 58.000 -0.034 0.000 1.176 10 F CB -0.621 38.314 39.000 -0.108 0.000 0.964 10 F HN 0.215 nan 8.300 nan 0.000 0.484 11 I N 0.238 120.496 120.570 -0.520 0.000 2.252 11 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 11 I C 2.732 178.601 176.117 -0.413 0.000 1.102 11 I CA 1.289 62.160 61.300 -0.716 0.000 1.385 11 I CB -1.353 36.258 38.000 -0.647 0.000 1.064 11 I HN 0.352 nan 8.210 nan 0.000 0.414 12 G N 0.944 109.605 108.800 -0.231 0.000 2.476 12 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 12 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 12 G C 1.807 176.601 174.900 -0.176 0.000 1.164 12 G CA 1.308 46.312 45.100 -0.161 0.000 0.768 12 G HN 0.513 nan 8.290 nan 0.000 0.560 13 S N 0.751 116.361 115.700 -0.150 0.000 2.399 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 13 S C 2.042 176.532 174.600 -0.184 0.000 1.022 13 S CA 1.359 59.482 58.200 -0.129 0.000 0.983 13 S CB -0.431 62.720 63.200 -0.082 0.000 0.803 13 S HN 0.415 nan 8.310 nan 0.000 0.480 14 N N 1.553 120.089 118.700 -0.272 0.000 2.244 14 N HA 0.099 4.839 4.740 -0.000 0.000 0.183 14 N C 1.753 177.074 175.510 -0.314 0.000 1.016 14 N CA 1.358 54.210 53.050 -0.330 0.000 0.866 14 N CB -0.292 37.904 38.487 -0.486 0.000 0.980 14 N HN 0.485 nan 8.380 nan 0.000 0.430 15 I N 0.758 121.126 120.570 -0.336 0.000 2.252 15 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 15 I C 2.176 178.110 176.117 -0.305 0.000 1.102 15 I CA 0.703 61.773 61.300 -0.384 0.000 1.385 15 I CB -0.271 37.428 38.000 -0.501 0.000 1.064 15 I HN -0.116 nan 8.210 nan 0.000 0.414 16 V N 1.175 120.956 119.914 -0.222 0.000 2.287 16 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 16 V C 2.572 178.594 176.094 -0.120 0.000 1.053 16 V CA 2.062 64.276 62.300 -0.142 0.000 1.027 16 V CB -0.780 30.988 31.823 -0.092 0.000 0.646 16 V HN 0.434 nan 8.190 nan 0.000 0.447 17 K N 0.149 120.471 120.400 -0.130 0.000 2.032 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 17 K C 2.231 178.769 176.600 -0.103 0.000 1.048 17 K CA 1.677 57.903 56.287 -0.102 0.000 0.927 17 K CB -0.353 32.079 32.500 -0.113 0.000 0.712 17 K HN 0.430 nan 8.250 nan 0.000 0.441 18 A N 1.444 124.178 122.820 -0.143 0.000 1.908 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 18 A C 2.170 179.696 177.584 -0.097 0.000 1.181 18 A CA 1.370 53.330 52.037 -0.128 0.000 0.627 18 A CB -0.590 18.308 19.000 -0.171 0.000 0.818 18 A HN 0.324 nan 8.150 nan 0.000 0.445 19 L N -0.547 120.607 121.223 -0.114 0.000 2.017 19 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 19 L C 2.413 179.262 176.870 -0.036 0.000 1.073 19 L CA 1.677 56.476 54.840 -0.069 0.000 0.745 19 L CB -0.726 41.289 42.059 -0.073 0.000 0.894 19 L HN 0.508 nan 8.230 nan 0.000 0.432 20 N N -0.142 118.534 118.700 -0.039 0.000 2.061 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 20 N C 1.287 176.788 175.510 -0.015 0.000 1.030 20 N CA 1.494 54.532 53.050 -0.020 0.000 0.856 20 N CB -0.114 38.362 38.487 -0.018 0.000 1.023 20 N HN 0.321 nan 8.380 nan 0.000 0.424 21 D N 0.691 121.077 120.400 -0.024 0.000 2.218 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 21 D C 1.058 177.352 176.300 -0.010 0.000 0.976 21 D CA 1.087 55.077 54.000 -0.016 0.000 0.853 21 D CB -0.021 40.764 40.800 -0.024 0.000 0.939 21 D HN 0.257 nan 8.370 nan 0.000 0.481 22 K N -0.489 119.904 120.400 -0.011 0.000 2.458 22 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 22 K C 0.930 177.533 176.600 0.005 0.000 1.024 22 K CA 0.349 56.636 56.287 -0.001 0.000 1.108 22 K CB 0.744 33.246 32.500 0.003 0.000 0.846 22 K HN 0.112 nan 8.250 nan 0.000 0.518 23 G N 1.844 110.647 108.800 0.004 0.000 2.143 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 23 G C 0.075 174.983 174.900 0.013 0.000 0.981 23 G CA -0.225 44.881 45.100 0.009 0.000 0.665 23 G HN 0.268 nan 8.290 nan 0.000 0.528 24 I N 1.628 122.205 120.570 0.012 0.000 2.315 24 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 24 I C 1.414 177.541 176.117 0.017 0.000 1.006 24 I CA 0.343 61.655 61.300 0.020 0.000 1.265 24 I CB 1.650 39.667 38.000 0.028 0.000 1.387 24 I HN 0.233 nan 8.210 nan 0.000 0.475 25 T N -0.902 113.666 114.554 0.023 0.000 3.016 25 T HA 0.083 4.433 4.350 -0.000 0.000 0.271 25 T C 0.553 175.272 174.700 0.031 0.000 0.968 25 T CA -0.252 61.862 62.100 0.023 0.000 0.891 25 T CB 0.021 68.902 68.868 0.023 0.000 1.149 25 T HN 0.368 nan 8.240 nan 0.000 0.524 26 D N 1.945 122.367 120.400 0.038 0.000 2.671 26 D HA 0.301 4.941 4.640 -0.000 0.000 0.228 26 D C -0.556 175.774 176.300 0.050 0.000 1.102 26 D CA -0.246 53.782 54.000 0.046 0.000 1.044 26 D CB -0.711 40.120 40.800 0.051 0.000 1.113 26 D HN 0.554 nan 8.370 nan 0.000 0.480 27 I N 2.006 122.601 120.570 0.040 0.000 2.474 27 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 27 I C -0.392 175.735 176.117 0.016 0.000 1.005 27 I CA -1.252 60.067 61.300 0.032 0.000 1.113 27 I CB 2.232 40.244 38.000 0.020 0.000 1.289 27 I HN -0.006 nan 8.210 nan 0.000 0.436 28 L N 7.914 129.129 121.223 -0.014 0.000 2.272 28 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 28 L C -0.786 176.001 176.870 -0.138 0.000 1.032 28 L CA -0.249 54.547 54.840 -0.073 0.000 0.810 28 L CB 1.371 43.357 42.059 -0.122 0.000 1.205 28 L HN 0.319 nan 8.230 nan 0.000 0.422 29 V N 6.183 126.028 119.914 -0.114 0.000 2.407 29 V HA 0.448 4.567 4.120 -0.000 0.000 0.278 29 V C -0.203 175.669 176.094 -0.370 0.000 1.037 29 V CA -0.508 61.712 62.300 -0.134 0.000 0.900 29 V CB 1.656 33.512 31.823 0.055 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.130 124.794 119.914 -0.417 0.000 2.417 30 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 30 V C -0.205 175.712 176.094 -0.294 0.000 1.024 30 V CA -0.201 61.775 62.300 -0.539 0.000 0.861 30 V CB 1.565 32.931 31.823 -0.763 0.000 0.985 30 V HN 0.986 nan 8.190 nan 0.000 0.436 31 D N 3.087 123.333 120.400 -0.257 0.000 2.970 31 D HA 0.268 4.908 4.640 -0.000 0.000 0.344 31 D C -1.705 174.645 176.300 0.083 0.000 1.365 31 D CA -0.515 53.479 54.000 -0.009 0.000 0.910 31 D CB 2.295 43.179 40.800 0.141 0.000 1.445 31 D HN 0.518 nan 8.370 nan 0.000 0.532 32 N N 1.222 119.998 118.700 0.127 0.000 2.576 32 N HA 0.233 4.973 4.740 -0.000 0.000 0.269 32 N C -0.861 174.728 175.510 0.131 0.000 1.058 32 N CA -0.295 52.837 53.050 0.138 0.000 0.860 32 N CB 0.890 39.433 38.487 0.095 0.000 1.249 32 N HN 0.246 nan 8.380 nan 0.000 0.525 33 L N 3.014 124.332 121.223 0.160 0.000 2.653 33 L HA 0.336 4.676 4.340 -0.000 0.000 0.232 33 L C 1.840 178.738 176.870 0.047 0.000 1.169 33 L CA 0.193 55.075 54.840 0.071 0.000 0.951 33 L CB -0.359 41.688 42.059 -0.021 0.000 1.181 33 L HN 0.579 nan 8.230 nan 0.000 0.460 34 K N 0.509 120.946 120.400 0.061 0.000 2.059 34 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 34 K C 0.654 177.278 176.600 0.040 0.000 1.050 34 K CA 1.723 58.038 56.287 0.047 0.000 0.927 34 K CB -0.326 32.202 32.500 0.047 0.000 0.714 34 K HN 0.313 nan 8.250 nan 0.000 0.447 35 D N -0.369 120.057 120.400 0.043 0.000 2.383 35 D HA 0.109 4.749 4.640 -0.000 0.000 0.245 35 D C 1.005 177.337 176.300 0.052 0.000 1.263 35 D CA 0.294 54.324 54.000 0.049 0.000 0.936 35 D CB 0.624 41.459 40.800 0.059 0.000 1.053 35 D HN 0.341 nan 8.370 nan 0.000 0.507 36 G N 2.595 111.430 108.800 0.059 0.000 2.479 36 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 36 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 36 G C 1.464 176.480 174.900 0.194 0.000 1.115 36 G CA 1.263 46.412 45.100 0.081 0.000 0.757 36 G HN 0.593 nan 8.290 nan 0.000 0.560 37 T N -0.852 113.801 114.554 0.165 0.000 2.977 37 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 37 T C 2.018 176.764 174.700 0.077 0.000 1.105 37 T CA 1.209 63.425 62.100 0.194 0.000 1.116 37 T CB -0.218 68.727 68.868 0.128 0.000 0.878 37 T HN 0.340 nan 8.240 nan 0.000 0.509 38 K N 0.724 121.140 120.400 0.027 0.000 2.362 38 K HA 0.014 4.334 4.320 -0.000 0.000 0.200 38 K C 1.786 178.313 176.600 -0.122 0.000 1.046 38 K CA 1.229 57.436 56.287 -0.133 0.000 0.952 38 K CB -0.502 31.868 32.500 -0.216 0.000 0.753 38 K HN 0.713 nan 8.250 nan 0.000 0.466 39 F N 1.149 121.050 119.950 -0.082 0.000 2.202 39 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 39 F C 1.856 177.634 175.800 -0.036 0.000 1.082 39 F CA 0.951 58.903 58.000 -0.080 0.000 1.313 39 F CB -1.239 37.713 39.000 -0.080 0.000 1.024 39 F HN -0.183 nan 8.300 nan 0.000 0.495 40 V N 0.187 119.281 119.914 -1.367 0.000 2.370 40 V HA -0.376 3.744 4.120 -0.000 0.000 0.252 40 V C 2.056 177.939 176.094 -0.351 0.000 1.068 40 V CA 2.403 64.126 62.300 -0.962 0.000 1.061 40 V CB -1.416 30.064 31.823 -0.572 0.000 0.656 40 V HN 0.477 nan 8.190 nan 0.000 0.455 41 N N 0.587 119.151 118.700 -0.225 0.000 2.364 41 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 41 N C 1.578 177.052 175.510 -0.061 0.000 1.022 41 N CA 1.689 54.685 53.050 -0.088 0.000 0.883 41 N CB -0.261 38.177 38.487 -0.082 0.000 0.965 41 N HN 0.555 nan 8.380 nan 0.000 0.438 42 L N -0.816 120.369 121.223 -0.064 0.000 2.609 42 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 42 L C 2.025 178.909 176.870 0.023 0.000 1.087 42 L CA -0.000 54.835 54.840 -0.007 0.000 0.874 42 L CB 0.088 42.156 42.059 0.016 0.000 1.114 42 L HN -0.130 nan 8.230 nan 0.000 0.488 43 V N 1.743 121.669 119.914 0.020 0.000 2.380 43 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 43 V C 1.849 177.983 176.094 0.067 0.000 1.063 43 V CA 2.625 64.981 62.300 0.093 0.000 1.055 43 V CB -0.268 31.632 31.823 0.127 0.000 0.657 43 V HN 0.719 nan 8.190 nan 0.000 0.455 44 D N -1.539 118.888 120.400 0.045 0.000 2.340 44 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 44 D C 0.618 176.941 176.300 0.039 0.000 1.081 44 D CA 0.001 54.031 54.000 0.049 0.000 0.842 44 D CB -0.179 40.658 40.800 0.062 0.000 0.934 44 D HN 0.466 nan 8.370 nan 0.000 0.511 45 L N -0.291 120.951 121.223 0.031 0.000 2.347 45 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 45 L C 0.095 176.979 176.870 0.024 0.000 1.019 45 L CA -1.024 53.827 54.840 0.019 0.000 0.806 45 L CB 0.930 42.991 42.059 0.003 0.000 1.339 45 L HN -0.206 nan 8.230 nan 0.000 0.463 46 N N 1.908 120.618 118.700 0.018 0.000 2.491 46 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 46 N C -1.119 174.405 175.510 0.023 0.000 1.023 46 N CA -0.247 52.817 53.050 0.023 0.000 0.902 46 N CB 2.112 40.611 38.487 0.021 0.000 1.267 46 N HN 0.491 nan 8.380 nan 0.000 0.503 47 I N -2.239 118.351 120.570 0.033 0.000 3.108 47 I HA 0.758 4.928 4.170 -0.000 0.000 0.312 47 I C 0.677 176.821 176.117 0.045 0.000 1.095 47 I CA -0.997 60.326 61.300 0.037 0.000 1.000 47 I CB 2.045 40.073 38.000 0.046 0.000 1.229 47 I HN 0.229 nan 8.210 nan 0.000 0.454 48 A N 1.105 123.953 122.820 0.047 0.000 1.956 48 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 48 A C 0.352 177.975 177.584 0.064 0.000 1.188 48 A CA 1.220 53.288 52.037 0.053 0.000 0.675 48 A CB -0.276 18.756 19.000 0.053 0.000 0.845 48 A HN 0.890 nan 8.150 nan 0.000 0.455 49 D N -4.330 116.111 120.400 0.069 0.000 2.653 49 D HA 0.442 5.082 4.640 -0.000 0.000 0.258 49 D C -1.876 174.492 176.300 0.114 0.000 1.252 49 D CA -0.370 53.683 54.000 0.090 0.000 0.777 49 D CB 0.873 41.719 40.800 0.077 0.000 1.339 49 D HN 0.044 nan 8.370 nan 0.000 0.422 50 Y N 1.665 121.970 120.300 0.009 0.000 2.442 50 Y HA 0.692 5.242 4.550 -0.000 0.000 0.344 50 Y C -1.500 174.403 175.900 0.006 0.000 0.976 50 Y CA -0.790 57.306 58.100 -0.008 0.000 1.040 50 Y CB 1.555 40.016 38.460 0.002 0.000 1.228 50 Y HN 0.487 nan 8.280 nan 0.000 0.451 51 M N 5.027 124.108 119.600 -0.865 0.000 2.446 51 M HA 0.299 4.779 4.480 -0.000 0.000 0.294 51 M C -1.799 174.089 176.300 -0.687 0.000 1.158 51 M CA -0.729 54.273 55.300 -0.497 0.000 0.899 51 M CB 1.757 34.232 32.600 -0.208 0.000 1.687 51 M HN 0.866 nan 8.290 nan 0.000 0.455 52 D N 2.397 122.670 120.400 -0.211 0.000 2.372 52 D HA 0.100 4.740 4.640 -0.000 0.000 0.243 52 D C 1.044 177.360 176.300 0.026 0.000 1.121 52 D CA 0.173 54.149 54.000 -0.040 0.000 0.898 52 D CB 1.172 42.039 40.800 0.111 0.000 1.202 52 D HN 0.632 nan 8.370 nan 0.000 0.428 53 K N 2.133 122.570 120.400 0.062 0.000 2.113 53 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 53 K C 1.484 178.276 176.600 0.321 0.000 1.047 53 K CA 1.336 57.736 56.287 0.188 0.000 0.928 53 K CB -0.036 32.511 32.500 0.078 0.000 0.716 53 K HN 0.352 nan 8.250 nan 0.000 0.446 54 E N 1.598 121.928 120.200 0.217 0.000 2.072 54 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 54 E C 1.516 178.202 176.600 0.144 0.000 0.982 54 E CA 1.607 58.121 56.400 0.190 0.000 0.803 54 E CB -0.169 29.618 29.700 0.145 0.000 0.755 54 E HN 0.343 nan 8.360 nan 0.000 0.453 55 D N -0.391 120.094 120.400 0.141 0.000 2.117 55 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 55 D C 1.734 178.123 176.300 0.149 0.000 0.982 55 D CA 0.791 54.864 54.000 0.122 0.000 0.828 55 D CB -0.431 40.441 40.800 0.120 0.000 0.967 55 D HN 0.216 nan 8.370 nan 0.000 0.464 56 F N 1.706 121.671 119.950 0.025 0.000 2.069 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 56 F C 2.210 177.983 175.800 -0.045 0.000 1.113 56 F CA 0.903 58.901 58.000 -0.003 0.000 1.214 56 F CB -0.610 38.364 39.000 -0.043 0.000 0.978 56 F HN -0.113 nan 8.300 nan 0.000 0.474 57 L N 0.505 121.678 121.223 -0.082 0.000 2.012 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 57 L C 2.322 179.024 176.870 -0.280 0.000 1.073 57 L CA 1.898 56.521 54.840 -0.361 0.000 0.748 57 L CB -0.906 40.972 42.059 -0.302 0.000 0.891 57 L HN 0.263 nan 8.230 nan 0.000 0.431 58 I N -0.893 119.601 120.570 -0.128 0.000 2.151 58 I HA -0.386 3.784 4.170 -0.000 0.000 0.243 58 I C 2.558 178.603 176.117 -0.120 0.000 1.080 58 I CA 1.673 62.917 61.300 -0.094 0.000 1.339 58 I CB -0.338 37.644 38.000 -0.029 0.000 1.039 58 I HN 0.440 nan 8.210 nan 0.000 0.409 59 Q N -0.006 119.724 119.800 -0.117 0.000 2.079 59 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 59 Q C 2.397 178.274 176.000 -0.205 0.000 0.974 59 Q CA 1.136 56.869 55.803 -0.117 0.000 0.840 59 Q CB 0.033 28.775 28.738 0.006 0.000 0.898 59 Q HN 0.429 nan 8.270 nan 0.000 0.430 60 I N 0.803 121.143 120.570 -0.384 0.000 2.118 60 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 60 I C 2.226 178.213 176.117 -0.217 0.000 1.070 60 I CA 1.759 62.734 61.300 -0.541 0.000 1.327 60 I CB -0.809 36.692 38.000 -0.831 0.000 1.034 60 I HN 0.375 nan 8.210 nan 0.000 0.405 61 M N -0.301 119.170 119.600 -0.216 0.000 2.394 61 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 61 M C 2.057 178.308 176.300 -0.082 0.000 1.073 61 M CA 1.266 56.485 55.300 -0.135 0.000 1.111 61 M CB -0.339 32.170 32.600 -0.152 0.000 1.401 61 M HN 0.204 nan 8.290 nan 0.000 0.448 62 A N 0.001 122.771 122.820 -0.084 0.000 2.208 62 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 62 A C 1.598 179.157 177.584 -0.041 0.000 1.161 62 A CA 0.809 52.808 52.037 -0.063 0.000 0.782 62 A CB -0.661 18.297 19.000 -0.070 0.000 0.816 62 A HN 0.606 nan 8.150 nan 0.000 0.477 63 G N 0.278 109.079 108.800 0.002 0.000 2.225 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.264 63 G C -0.283 174.624 174.900 0.012 0.000 1.060 63 G CA 0.212 45.355 45.100 0.071 0.000 0.833 63 G HN 0.530 nan 8.290 nan 0.000 0.498 64 E N 0.472 120.622 120.200 -0.084 0.000 2.398 64 E HA 0.253 4.603 4.350 -0.000 0.000 0.263 64 E C 0.533 176.950 176.600 -0.304 0.000 1.046 64 E CA 0.053 56.299 56.400 -0.257 0.000 0.908 64 E CB 0.769 30.193 29.700 -0.460 0.000 0.963 64 E HN 0.448 nan 8.360 nan 0.000 0.431 65 E N 1.085 121.105 120.200 -0.300 0.000 2.277 65 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 65 E C 0.053 176.398 176.600 -0.424 0.000 1.022 65 E CA -0.382 55.900 56.400 -0.196 0.000 0.853 65 E CB 0.440 30.099 29.700 -0.068 0.000 1.086 65 E HN 0.383 nan 8.360 nan 0.000 0.397 66 F N 0.356 120.392 119.950 0.145 0.000 2.654 66 F HA 0.318 4.845 4.527 -0.000 0.000 0.303 66 F C 1.296 177.155 175.800 0.099 0.000 1.099 66 F CA 0.352 58.426 58.000 0.122 0.000 1.270 66 F CB 0.550 39.645 39.000 0.158 0.000 1.024 66 F HN 0.708 nan 8.300 nan 0.000 0.548 67 G N 0.367 109.277 108.800 0.184 0.000 2.451 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.208 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.208 67 G C -1.281 173.701 174.900 0.137 0.000 1.248 67 G CA -0.647 44.534 45.100 0.135 0.000 0.989 67 G HN 0.076 nan 8.290 nan 0.000 0.559 68 D N 0.935 121.403 120.400 0.113 0.000 2.468 68 D HA 0.474 5.114 4.640 -0.000 0.000 0.218 68 D C 0.525 176.894 176.300 0.116 0.000 1.155 68 D CA -0.079 53.979 54.000 0.097 0.000 0.924 68 D CB 0.569 41.410 40.800 0.069 0.000 1.029 68 D HN 0.451 nan 8.370 nan 0.000 0.515 69 V N 4.112 124.112 119.914 0.144 0.000 2.461 69 V HA 0.109 4.229 4.120 -0.000 0.000 0.275 69 V C 1.576 177.739 176.094 0.114 0.000 1.047 69 V CA -0.233 62.160 62.300 0.154 0.000 0.955 69 V CB 1.515 33.472 31.823 0.224 0.000 0.988 69 V HN 0.522 nan 8.190 nan 0.000 0.471 70 E N 3.573 123.833 120.200 0.099 0.000 2.216 70 E HA 0.396 4.746 4.350 -0.000 0.000 0.192 70 E C 0.523 177.157 176.600 0.057 0.000 0.973 70 E CA 0.849 57.293 56.400 0.075 0.000 0.851 70 E CB 0.515 30.261 29.700 0.075 0.000 0.804 70 E HN 0.883 nan 8.360 nan 0.000 0.477 71 A N 0.131 122.985 122.820 0.057 0.000 2.599 71 A HA 0.504 4.824 4.320 -0.000 0.000 0.294 71 A C -1.556 176.024 177.584 -0.007 0.000 1.055 71 A CA -0.745 51.273 52.037 -0.031 0.000 0.683 71 A CB 0.900 19.793 19.000 -0.178 0.000 1.278 71 A HN 0.151 nan 8.150 nan 0.000 0.412 72 I N 1.261 121.812 120.570 -0.031 0.000 2.389 72 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 72 I C -1.295 174.730 176.117 -0.154 0.000 0.999 72 I CA -0.266 61.058 61.300 0.039 0.000 1.129 72 I CB 1.405 39.551 38.000 0.242 0.000 1.288 72 I HN 0.546 nan 8.210 nan 0.000 0.444 73 F N 4.598 124.588 119.950 0.067 0.000 2.375 73 F HA 0.196 4.723 4.527 -0.000 0.000 0.362 73 F C 0.619 176.462 175.800 0.071 0.000 1.129 73 F CA -0.483 57.542 58.000 0.042 0.000 1.154 73 F CB 0.208 39.229 39.000 0.035 0.000 1.205 73 F HN 0.448 nan 8.300 nan 0.000 0.513 74 H N 3.863 122.948 119.070 0.025 0.000 2.821 74 H HA 0.256 4.812 4.556 -0.000 0.000 0.262 74 H C 0.459 175.836 175.328 0.082 0.000 1.402 74 H CA -0.489 55.583 56.048 0.039 0.000 1.293 74 H CB 0.238 29.994 29.762 -0.011 0.000 1.533 74 H HN 0.515 nan 8.280 nan 0.000 0.528 75 E N 2.357 122.549 120.200 -0.014 0.000 2.452 75 E HA 0.126 4.476 4.350 -0.000 0.000 0.197 75 E C 1.030 177.548 176.600 -0.137 0.000 1.022 75 E CA 0.263 56.634 56.400 -0.048 0.000 0.890 75 E CB 0.341 30.051 29.700 0.016 0.000 0.918 75 E HN 0.679 nan 8.360 nan 0.000 0.496 76 G N 1.391 110.086 108.800 -0.174 0.000 2.313 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.250 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.250 76 G C -0.239 174.518 174.900 -0.238 0.000 1.281 76 G CA 0.589 45.600 45.100 -0.149 0.000 0.917 76 G HN 0.212 nan 8.290 nan 0.000 0.501 77 A N 1.206 123.952 122.820 -0.123 0.000 2.583 77 A HA 0.464 4.784 4.320 -0.000 0.000 0.292 77 A C -0.387 177.208 177.584 0.019 0.000 1.045 77 A CA -0.383 51.608 52.037 -0.076 0.000 0.672 77 A CB 0.516 19.509 19.000 -0.013 0.000 1.283 77 A HN 1.717 nan 8.150 nan 0.000 0.419 78 C N 2.454 121.781 119.300 0.045 0.000 2.540 78 C HA 0.533 4.993 4.460 -0.000 0.000 0.377 78 C C 1.538 176.625 174.990 0.162 0.000 1.274 78 C CA 0.436 59.536 59.018 0.137 0.000 1.718 78 C CB -1.127 26.739 27.740 0.211 0.000 2.391 78 C HN 1.417 nan 8.230 nan 0.000 0.565 79 S N 3.400 119.130 115.700 0.049 0.000 2.557 79 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 79 S C 0.562 174.915 174.600 -0.411 0.000 0.969 79 S CA 0.018 58.139 58.200 -0.132 0.000 0.927 79 S CB -0.114 63.058 63.200 -0.047 0.000 0.806 79 S HN 0.866 nan 8.310 nan 0.000 0.489 80 S N 2.530 118.090 115.700 -0.234 0.000 2.474 80 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 80 S C 1.332 175.723 174.600 -0.348 0.000 1.227 80 S CA -0.005 58.055 58.200 -0.234 0.000 1.050 80 S CB 0.698 63.849 63.200 -0.081 0.000 0.939 80 S HN 0.538 nan 8.310 nan 0.000 0.490 81 T N 0.951 115.277 114.554 -0.380 0.000 3.118 81 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 81 T C 1.334 175.906 174.700 -0.214 0.000 1.139 81 T CA 1.022 62.949 62.100 -0.289 0.000 1.085 81 T CB -0.569 68.200 68.868 -0.165 0.000 0.934 81 T HN 0.704 nan 8.240 nan 0.000 0.518 82 T N -1.705 112.757 114.554 -0.154 0.000 3.092 82 T HA 0.286 4.636 4.350 -0.000 0.000 0.258 82 T C 0.219 174.845 174.700 -0.124 0.000 1.031 82 T CA -0.489 61.567 62.100 -0.074 0.000 0.925 82 T CB 0.009 68.933 68.868 0.093 0.000 1.036 82 T HN 0.286 nan 8.240 nan 0.000 0.544 83 E N 0.778 120.856 120.200 -0.204 0.000 2.257 83 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 83 E C -0.738 175.714 176.600 -0.246 0.000 1.049 83 E CA -0.625 55.721 56.400 -0.090 0.000 0.876 83 E CB 0.165 29.878 29.700 0.021 0.000 1.035 83 E HN 0.565 nan 8.360 nan 0.000 0.419 84 W N 2.418 123.789 121.300 0.118 0.000 3.005 84 W HA 0.169 4.829 4.660 -0.000 0.000 0.374 84 W C 0.089 176.674 176.519 0.111 0.000 1.076 84 W CA -0.559 56.852 57.345 0.109 0.000 1.794 84 W CB 0.801 30.309 29.460 0.079 0.000 1.113 84 W HN 0.447 nan 8.180 nan 0.000 0.584 85 D N 0.403 120.968 120.400 0.274 0.000 2.383 85 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 85 D C 1.491 177.933 176.300 0.237 0.000 1.263 85 D CA 0.491 54.635 54.000 0.239 0.000 0.936 85 D CB 1.084 42.010 40.800 0.210 0.000 1.053 85 D HN 0.209 nan 8.370 nan 0.000 0.507 86 G N 4.034 112.962 108.800 0.213 0.000 2.422 86 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 86 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 86 G C 1.413 176.402 174.900 0.148 0.000 1.140 86 G CA 0.501 45.705 45.100 0.174 0.000 0.775 86 G HN 0.499 nan 8.290 nan 0.000 0.545 87 K N -0.543 119.950 120.400 0.155 0.000 2.009 87 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 87 K C 2.175 178.870 176.600 0.158 0.000 1.049 87 K CA 1.489 57.860 56.287 0.141 0.000 0.929 87 K CB -0.419 32.163 32.500 0.137 0.000 0.714 87 K HN 0.327 nan 8.250 nan 0.000 0.440 88 Y N 0.972 121.324 120.300 0.086 0.000 2.145 88 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 88 Y C 2.331 178.283 175.900 0.087 0.000 1.145 88 Y CA 2.156 60.305 58.100 0.082 0.000 1.148 88 Y CB -0.393 38.111 38.460 0.074 0.000 0.981 88 Y HN 0.113 nan 8.280 nan 0.000 0.507 89 M N -0.288 119.311 119.600 -0.003 0.000 2.080 89 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 89 M C 1.879 178.129 176.300 -0.085 0.000 1.068 89 M CA 1.977 57.225 55.300 -0.087 0.000 1.109 89 M CB -0.386 32.248 32.600 0.057 0.000 1.342 89 M HN 0.287 nan 8.290 nan 0.000 0.405 90 M N -0.403 119.203 119.600 0.010 0.000 2.229 90 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 90 M C 1.741 178.082 176.300 0.069 0.000 1.063 90 M CA 1.414 56.752 55.300 0.063 0.000 1.114 90 M CB -1.584 31.065 32.600 0.081 0.000 1.387 90 M HN 0.273 nan 8.290 nan 0.000 0.420 91 D N 0.202 120.605 120.400 0.006 0.000 2.084 91 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 91 D C 1.739 178.026 176.300 -0.022 0.000 0.985 91 D CA 1.289 55.294 54.000 0.009 0.000 0.826 91 D CB -0.284 40.534 40.800 0.030 0.000 0.978 91 D HN 0.404 nan 8.370 nan 0.000 0.456 92 N N -0.188 118.390 118.700 -0.204 0.000 2.300 92 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 92 N C 1.319 176.721 175.510 -0.180 0.000 1.016 92 N CA 0.906 53.800 53.050 -0.261 0.000 0.876 92 N CB 0.297 38.325 38.487 -0.764 0.000 0.979 92 N HN -0.024 nan 8.380 nan 0.000 0.432 93 N N -0.928 117.680 118.700 -0.154 0.000 2.324 93 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 93 N C 1.176 176.631 175.510 -0.091 0.000 1.046 93 N CA 0.757 53.743 53.050 -0.106 0.000 0.898 93 N CB -0.887 37.542 38.487 -0.096 0.000 1.079 93 N HN 0.213 nan 8.380 nan 0.000 0.456 94 Y N 1.671 121.867 120.300 -0.173 0.000 2.114 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 94 Y C 2.604 178.385 175.900 -0.198 0.000 1.119 94 Y CA 1.827 59.812 58.100 -0.192 0.000 1.108 94 Y CB -0.538 37.851 38.460 -0.118 0.000 0.995 94 Y HN -0.003 nan 8.280 nan 0.000 0.491 95 Q N -0.413 119.311 119.800 -0.128 0.000 2.061 95 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 95 Q C 2.213 178.078 176.000 -0.224 0.000 0.984 95 Q CA 2.318 57.990 55.803 -0.217 0.000 0.846 95 Q CB -1.103 27.610 28.738 -0.042 0.000 0.902 95 Q HN 0.717 nan 8.270 nan 0.000 0.421 96 Y N -0.108 120.055 120.300 -0.229 0.000 2.097 96 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 96 Y C 2.427 178.147 175.900 -0.299 0.000 1.152 96 Y CA 2.100 60.084 58.100 -0.194 0.000 1.136 96 Y CB -0.294 38.106 38.460 -0.100 0.000 0.975 96 Y HN 0.127 nan 8.280 nan 0.000 0.498 97 S N 0.069 115.668 115.700 -0.169 0.000 2.370 97 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 97 S C 1.879 176.153 174.600 -0.543 0.000 1.033 97 S CA 1.529 59.413 58.200 -0.526 0.000 1.011 97 S CB -0.276 62.108 63.200 -1.360 0.000 0.852 97 S HN 0.403 nan 8.310 nan 0.000 0.457 98 K N 0.559 120.662 120.400 -0.496 0.000 2.063 98 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 98 K C 2.236 178.750 176.600 -0.144 0.000 1.048 98 K CA 1.308 57.426 56.287 -0.281 0.000 0.928 98 K CB -0.168 32.003 32.500 -0.548 0.000 0.713 98 K HN 0.184 nan 8.250 nan 0.000 0.442 99 E N 0.874 120.933 120.200 -0.236 0.000 2.047 99 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 99 E C 1.823 178.295 176.600 -0.214 0.000 0.987 99 E CA 0.794 57.067 56.400 -0.212 0.000 0.799 99 E CB -0.102 29.393 29.700 -0.341 0.000 0.752 99 E HN 0.022 nan 8.360 nan 0.000 0.449 100 L N 0.095 121.127 121.223 -0.318 0.000 2.012 100 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 100 L C 2.304 178.916 176.870 -0.431 0.000 1.073 100 L CA 1.415 56.075 54.840 -0.299 0.000 0.748 100 L CB -1.007 40.904 42.059 -0.247 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 L N -1.104 119.690 121.223 -0.714 0.000 2.013 101 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 101 L C 2.615 179.185 176.870 -0.499 0.000 1.073 101 L CA 1.941 56.214 54.840 -0.945 0.000 0.753 101 L CB -0.949 40.747 42.059 -0.605 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 H N -1.970 116.973 119.070 -0.212 0.000 2.353 102 H HA -0.207 4.348 4.556 -0.000 0.000 0.300 102 H C 2.121 177.393 175.328 -0.092 0.000 1.090 102 H CA 2.125 58.102 56.048 -0.118 0.000 1.327 102 H CB -0.506 29.205 29.762 -0.084 0.000 1.383 102 H HN 0.535 nan 8.280 nan 0.000 0.508 103 Y N 1.008 121.258 120.300 -0.083 0.000 2.128 103 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 103 Y C 2.769 178.628 175.900 -0.067 0.000 1.154 103 Y CA 1.627 59.678 58.100 -0.081 0.000 1.149 103 Y CB -0.626 37.767 38.460 -0.110 0.000 0.976 103 Y HN 0.127 nan 8.280 nan 0.000 0.505 104 C N -0.601 118.723 119.300 0.040 0.000 2.453 104 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 104 C C 2.649 177.592 174.990 -0.079 0.000 1.262 104 C CA 0.734 59.754 59.018 0.002 0.000 1.718 104 C CB -1.502 26.254 27.740 0.026 0.000 2.031 104 C HN 0.602 nan 8.230 nan 0.000 0.480 105 L N 1.071 122.223 121.223 -0.118 0.000 2.042 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 105 L C 2.478 179.296 176.870 -0.086 0.000 1.076 105 L CA 1.847 56.626 54.840 -0.101 0.000 0.749 105 L CB -1.024 40.956 42.059 -0.131 0.000 0.893 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 E N -0.945 119.191 120.200 -0.107 0.000 2.204 106 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 106 E C 1.720 178.235 176.600 -0.143 0.000 0.989 106 E CA 0.705 57.035 56.400 -0.117 0.000 0.824 106 E CB 0.147 29.763 29.700 -0.139 0.000 0.756 106 E HN 0.395 nan 8.360 nan 0.000 0.477 107 R N 0.036 120.427 120.500 -0.181 0.000 2.432 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.260 107 R C -0.356 175.899 176.300 -0.075 0.000 0.935 107 R CA 0.107 56.114 56.100 -0.155 0.000 1.080 107 R CB 0.475 30.631 30.300 -0.239 0.000 1.155 107 R HN 0.107 nan 8.270 nan 0.000 0.531 108 E N 0.754 120.919 120.200 -0.058 0.000 2.360 108 E HA -0.231 4.119 4.350 -0.000 0.000 0.238 108 E C -0.751 175.853 176.600 0.006 0.000 1.186 108 E CA 0.484 56.870 56.400 -0.022 0.000 0.719 108 E CB -1.314 28.375 29.700 -0.019 0.000 1.236 108 E HN 0.431 nan 8.360 nan 0.000 0.386 109 I N 1.055 121.638 120.570 0.022 0.000 2.325 109 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 109 I C -1.978 174.197 176.117 0.097 0.000 1.019 109 I CA -2.216 59.125 61.300 0.068 0.000 1.302 109 I CB 0.648 38.717 38.000 0.116 0.000 1.401 109 I HN -0.222 nan 8.210 nan 0.000 0.485 110 P HA -0.090 nan 4.420 nan 0.000 0.261 110 P C -0.924 176.449 177.300 0.122 0.000 1.173 110 P CA 0.391 63.536 63.100 0.074 0.000 0.760 110 P CB 0.124 31.831 31.700 0.012 0.000 0.783 111 F N 5.586 125.528 119.950 -0.013 0.000 2.460 111 F HA 0.499 5.026 4.527 -0.000 0.000 0.341 111 F C -1.452 174.376 175.800 0.046 0.000 1.130 111 F CA -0.899 57.119 58.000 0.030 0.000 0.962 111 F CB 0.763 39.818 39.000 0.090 0.000 1.171 111 F HN 0.001 nan 8.300 nan 0.000 0.436 112 L N 8.520 129.475 121.223 -0.446 0.000 2.343 112 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 112 L C -0.967 175.693 176.870 -0.350 0.000 0.996 112 L CA -0.753 53.865 54.840 -0.371 0.000 0.831 112 L CB 1.180 43.105 42.059 -0.222 0.000 1.232 112 L HN 0.613 nan 8.230 nan 0.000 0.413 113 Y N 1.636 121.671 120.300 -0.442 0.000 2.633 113 Y HA 0.951 5.501 4.550 -0.000 0.000 0.339 113 Y C -0.439 175.370 175.900 -0.152 0.000 1.045 113 Y CA -1.750 56.165 58.100 -0.309 0.000 1.098 113 Y CB 1.533 39.802 38.460 -0.319 0.000 1.296 113 Y HN 0.532 nan 8.280 nan 0.000 0.494 114 A N 2.054 124.909 122.820 0.057 0.000 2.252 114 A HA 0.578 4.898 4.320 -0.000 0.000 0.309 114 A C 0.086 177.689 177.584 0.032 0.000 1.285 114 A CA -0.136 51.851 52.037 -0.084 0.000 0.900 114 A CB 0.375 19.451 19.000 0.127 0.000 1.157 114 A HN 0.872 nan 8.150 nan 0.000 0.536 115 S N 1.769 117.352 115.700 -0.195 0.000 2.521 115 S HA 0.802 5.272 4.470 -0.000 0.000 0.278 115 S C 0.279 174.830 174.600 -0.081 0.000 1.140 115 S CA 0.235 58.407 58.200 -0.046 0.000 1.028 115 S CB 0.975 64.124 63.200 -0.086 0.000 1.203 115 S HN 1.579 nan 8.310 nan 0.000 0.491 116 S N -1.379 114.273 115.700 -0.080 0.000 2.542 116 S HA 0.580 5.050 4.470 -0.000 0.000 0.276 116 S C 0.105 174.621 174.600 -0.141 0.000 1.148 116 S CA 0.014 58.196 58.200 -0.030 0.000 0.886 116 S CB 0.918 64.198 63.200 0.133 0.000 1.109 116 S HN 1.105 nan 8.310 nan 0.000 0.458 117 A N 3.030 125.705 122.820 -0.242 0.000 2.172 117 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 117 A C 2.084 179.628 177.584 -0.067 0.000 1.154 117 A CA 1.534 53.355 52.037 -0.361 0.000 0.701 117 A CB -0.958 17.317 19.000 -1.209 0.000 0.789 117 A HN 1.407 nan 8.150 nan 0.000 0.465 118 A N 0.139 122.956 122.820 -0.005 0.000 2.076 118 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 118 A C 2.324 179.925 177.584 0.028 0.000 1.160 118 A CA 2.163 54.252 52.037 0.087 0.000 0.653 118 A CB -1.291 17.852 19.000 0.238 0.000 0.801 118 A HN 0.778 nan 8.150 nan 0.000 0.455 119 T N -3.512 110.988 114.554 -0.091 0.000 2.881 119 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 119 T C 1.629 176.216 174.700 -0.188 0.000 1.068 119 T CA 1.542 63.548 62.100 -0.156 0.000 1.131 119 T CB -0.671 68.073 68.868 -0.206 0.000 0.871 119 T HN 0.580 nan 8.240 nan 0.000 0.479 120 Y N 2.024 122.345 120.300 0.036 0.000 2.337 120 Y HA 0.293 4.843 4.550 -0.000 0.000 0.293 120 Y C 2.068 177.975 175.900 0.010 0.000 1.123 120 Y CA 0.130 58.251 58.100 0.034 0.000 1.201 120 Y CB -0.596 37.939 38.460 0.124 0.000 1.011 120 Y HN 0.402 nan 8.280 nan 0.000 0.545 121 G N 0.909 109.819 108.800 0.182 0.000 2.370 121 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.293 121 G C 0.511 175.487 174.900 0.126 0.000 0.992 121 G CA 0.482 45.656 45.100 0.123 0.000 1.247 121 G HN 1.076 nan 8.290 nan 0.000 0.505 122 G N -0.479 108.426 108.800 0.175 0.000 2.815 122 G HA2 0.265 4.225 3.960 -0.000 0.000 0.234 122 G HA3 0.265 4.225 3.960 -0.000 0.000 0.234 122 G C 0.020 174.989 174.900 0.115 0.000 0.971 122 G CA 0.832 46.028 45.100 0.160 0.000 1.124 122 G HN 2.428 nan 8.290 nan 0.000 0.435 123 R N -0.841 119.741 120.500 0.137 0.000 2.728 123 R HA 0.786 5.126 4.340 -0.000 0.000 0.274 123 R C 0.551 176.940 176.300 0.149 0.000 1.030 123 R CA -0.299 55.811 56.100 0.017 0.000 0.876 123 R CB 0.473 30.658 30.300 -0.191 0.000 1.259 123 R HN 0.712 nan 8.270 nan 0.000 0.468 124 T N -2.601 111.984 114.554 0.052 0.000 3.044 124 T HA 0.258 4.608 4.350 -0.000 0.000 0.260 124 T C 0.301 175.037 174.700 0.060 0.000 1.019 124 T CA 0.454 62.563 62.100 0.015 0.000 0.921 124 T CB -0.216 68.561 68.868 -0.153 0.000 1.053 124 T HN 0.790 nan 8.240 nan 0.000 0.533 125 S N -0.249 115.518 115.700 0.112 0.000 2.683 125 S HA 0.470 4.940 4.470 -0.000 0.000 0.269 125 S C -1.804 172.745 174.600 -0.085 0.000 1.165 125 S CA -0.583 57.730 58.200 0.189 0.000 0.840 125 S CB 0.459 63.698 63.200 0.066 0.000 1.169 125 S HN 0.040 nan 8.310 nan 0.000 0.490 126 D N -0.016 120.372 120.400 -0.020 0.000 2.737 126 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 126 D C -1.089 174.917 176.300 -0.490 0.000 1.157 126 D CA 0.859 54.700 54.000 -0.266 0.000 0.694 126 D CB -1.714 38.908 40.800 -0.297 0.000 1.021 126 D HN 0.466 nan 8.370 nan 0.000 0.420 127 F N 0.575 120.301 119.950 -0.373 0.000 2.605 127 F HA 0.326 4.853 4.527 -0.000 0.000 0.352 127 F C 1.224 176.741 175.800 -0.471 0.000 1.236 127 F CA -0.243 57.316 58.000 -0.735 0.000 1.267 127 F CB -0.004 38.599 39.000 -0.663 0.000 1.632 127 F HN -0.003 nan 8.300 nan 0.000 0.639 128 I N 1.043 121.472 120.570 -0.234 0.000 2.493 128 I HA 0.243 4.413 4.170 -0.000 0.000 0.298 128 I C 0.063 176.370 176.117 0.316 0.000 0.998 128 I CA -1.016 60.251 61.300 -0.054 0.000 1.137 128 I CB 1.667 39.418 38.000 -0.415 0.000 1.310 128 I HN 0.164 nan 8.210 nan 0.000 0.445 129 E N 3.946 124.310 120.200 0.274 0.000 1.999 129 E HA 0.197 4.547 4.350 -0.000 0.000 0.296 129 E C -0.519 176.184 176.600 0.173 0.000 1.187 129 E CA -0.042 56.490 56.400 0.220 0.000 1.229 129 E CB 0.064 29.808 29.700 0.073 0.000 1.131 129 E HN 0.411 nan 8.360 nan 0.000 0.478 130 S N 0.519 116.393 115.700 0.291 0.000 2.537 130 S HA 0.242 4.711 4.470 -0.000 0.000 0.271 130 S C 0.513 175.255 174.600 0.236 0.000 1.148 130 S CA -0.889 57.461 58.200 0.250 0.000 0.868 130 S CB 1.205 64.591 63.200 0.310 0.000 1.115 130 S HN 0.330 nan 8.310 nan 0.000 0.461 131 R N 1.694 122.270 120.500 0.127 0.000 2.117 131 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 131 R C 1.050 177.370 176.300 0.033 0.000 1.143 131 R CA 2.483 58.666 56.100 0.138 0.000 0.968 131 R CB -0.706 29.667 30.300 0.122 0.000 0.863 131 R HN 0.814 nan 8.270 nan 0.000 0.444 132 E N -0.893 119.228 120.200 -0.132 0.000 2.209 132 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 132 E C 1.300 177.674 176.600 -0.377 0.000 0.993 132 E CA 1.529 57.718 56.400 -0.350 0.000 0.819 132 E CB -0.270 29.042 29.700 -0.647 0.000 0.745 132 E HN 0.553 nan 8.360 nan 0.000 0.477 133 Y N 0.327 120.668 120.300 0.068 0.000 2.457 133 Y HA 0.238 4.788 4.550 -0.000 0.000 0.263 133 Y C 0.042 176.004 175.900 0.103 0.000 1.164 133 Y CA -0.217 57.935 58.100 0.086 0.000 1.274 133 Y CB 0.357 38.910 38.460 0.156 0.000 1.097 133 Y HN -0.116 nan 8.280 nan 0.000 0.523 134 E N 1.551 121.815 120.200 0.107 0.000 2.166 134 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 134 E C -0.388 176.075 176.600 -0.228 0.000 0.941 134 E CA -0.701 55.669 56.400 -0.051 0.000 0.784 134 E CB 1.436 31.125 29.700 -0.018 0.000 1.115 134 E HN -0.025 nan 8.360 nan 0.000 0.399 135 K N 3.608 123.880 120.400 -0.214 0.000 3.009 135 K HA 0.147 4.467 4.320 -0.000 0.000 0.228 135 K C -2.813 173.723 176.600 -0.107 0.000 1.307 135 K CA -1.244 54.919 56.287 -0.207 0.000 0.882 135 K CB 0.643 33.080 32.500 -0.105 0.000 1.275 135 K HN 0.277 nan 8.250 nan 0.000 0.551 136 P HA -0.027 nan 4.420 nan 0.000 0.268 136 P C 0.285 177.622 177.300 0.061 0.000 1.208 136 P CA -0.008 63.093 63.100 0.002 0.000 0.777 136 P CB 0.802 32.520 31.700 0.031 0.000 0.875 137 L N 0.472 121.764 121.223 0.115 0.000 2.640 137 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 137 L C 0.627 177.652 176.870 0.258 0.000 1.123 137 L CA 0.276 55.215 54.840 0.164 0.000 0.900 137 L CB -0.500 41.662 42.059 0.172 0.000 1.146 137 L HN 0.522 nan 8.230 nan 0.000 0.484 138 N N -3.734 115.097 118.700 0.218 0.000 2.708 138 N HA 0.082 4.822 4.740 -0.000 0.000 0.257 138 N C -0.052 175.481 175.510 0.038 0.000 1.373 138 N CA -0.734 52.418 53.050 0.170 0.000 0.843 138 N CB 1.377 39.852 38.487 -0.021 0.000 1.503 138 N HN -0.304 nan 8.380 nan 0.000 0.504 139 V N 0.196 120.007 119.914 -0.172 0.000 2.626 139 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 139 V C 1.594 177.699 176.094 0.019 0.000 1.067 139 V CA 1.697 64.004 62.300 0.012 0.000 1.081 139 V CB -1.053 30.802 31.823 0.053 0.000 0.686 139 V HN 0.633 nan 8.190 nan 0.000 0.468 140 F N 1.949 121.792 119.950 -0.179 0.000 2.069 140 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 140 F C 2.150 177.946 175.800 -0.006 0.000 1.113 140 F CA 2.210 60.154 58.000 -0.094 0.000 1.214 140 F CB -1.129 37.796 39.000 -0.126 0.000 0.978 140 F HN 0.176 nan 8.300 nan 0.000 0.474 141 G N -1.222 107.500 108.800 -0.131 0.000 2.442 141 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.219 141 G C 1.590 176.439 174.900 -0.085 0.000 1.141 141 G CA 0.968 45.971 45.100 -0.161 0.000 0.763 141 G HN 0.529 nan 8.290 nan 0.000 0.554 142 Y N 2.732 122.981 120.300 -0.084 0.000 2.181 142 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 142 Y C 3.149 179.043 175.900 -0.010 0.000 1.146 142 Y CA 1.733 59.838 58.100 0.008 0.000 1.164 142 Y CB -0.367 38.102 38.460 0.016 0.000 0.982 142 Y HN 0.322 nan 8.280 nan 0.000 0.515 143 S N -0.568 115.049 115.700 -0.138 0.000 2.399 143 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 143 S C 1.923 176.419 174.600 -0.173 0.000 1.022 143 S CA 1.001 59.089 58.200 -0.187 0.000 0.983 143 S CB -0.270 62.859 63.200 -0.119 0.000 0.803 143 S HN 0.321 nan 8.310 nan 0.000 0.480 144 K N 0.727 120.970 120.400 -0.262 0.000 2.044 144 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 144 K C 1.786 178.358 176.600 -0.047 0.000 1.049 144 K CA 0.911 57.101 56.287 -0.161 0.000 0.945 144 K CB -0.864 31.452 32.500 -0.306 0.000 0.724 144 K HN 0.512 nan 8.250 nan 0.000 0.440 145 F N 2.242 122.052 119.950 -0.233 0.000 2.065 145 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 145 F C 2.069 177.743 175.800 -0.211 0.000 1.112 145 F CA 1.229 59.098 58.000 -0.218 0.000 1.212 145 F CB -0.564 38.301 39.000 -0.225 0.000 0.975 145 F HN -0.077 nan 8.300 nan 0.000 0.476 146 L N -0.529 120.351 121.223 -0.571 0.000 2.131 146 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 146 L C 2.185 178.986 176.870 -0.115 0.000 1.092 146 L CA 1.602 56.057 54.840 -0.642 0.000 0.759 146 L CB -1.213 40.324 42.059 -0.871 0.000 0.903 146 L HN 0.301 nan 8.230 nan 0.000 0.435 147 F N 0.276 120.199 119.950 -0.044 0.000 2.146 147 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 147 F C 2.187 177.945 175.800 -0.071 0.000 1.096 147 F CA 1.625 59.642 58.000 0.029 0.000 1.275 147 F CB -0.387 38.566 39.000 -0.077 0.000 1.008 147 F HN 0.177 nan 8.300 nan 0.000 0.480 148 D N 0.287 120.576 120.400 -0.185 0.000 2.123 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 148 D C 2.190 178.296 176.300 -0.323 0.000 0.992 148 D CA 1.268 55.133 54.000 -0.225 0.000 0.833 148 D CB -0.342 40.380 40.800 -0.129 0.000 0.954 148 D HN 0.331 nan 8.370 nan 0.000 0.455 149 E N -0.191 119.752 120.200 -0.427 0.000 2.110 149 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 149 E C 2.058 178.510 176.600 -0.247 0.000 0.988 149 E CA 0.512 56.680 56.400 -0.387 0.000 0.804 149 E CB -0.384 28.981 29.700 -0.558 0.000 0.745 149 E HN 0.458 nan 8.360 nan 0.000 0.458 150 Y N 1.131 121.230 120.300 -0.335 0.000 2.163 150 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 150 Y C 2.347 178.002 175.900 -0.408 0.000 1.136 150 Y CA 1.184 59.102 58.100 -0.303 0.000 1.147 150 Y CB -0.257 38.045 38.460 -0.263 0.000 0.987 150 Y HN -0.200 nan 8.280 nan 0.000 0.509 151 V N 0.924 120.546 119.914 -0.488 0.000 2.332 151 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 151 V C 2.409 178.316 176.094 -0.312 0.000 1.055 151 V CA 2.316 64.347 62.300 -0.447 0.000 1.038 151 V CB -0.589 30.986 31.823 -0.413 0.000 0.651 151 V HN 0.378 nan 8.190 nan 0.000 0.450 152 R N -0.463 119.873 120.500 -0.273 0.000 2.105 152 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 152 R C 2.369 178.542 176.300 -0.212 0.000 1.135 152 R CA 1.706 57.682 56.100 -0.206 0.000 0.967 152 R CB -0.323 29.873 30.300 -0.174 0.000 0.861 152 R HN 0.627 nan 8.270 nan 0.000 0.442 153 Q N -0.118 119.514 119.800 -0.281 0.000 2.167 153 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 153 Q C 1.995 177.827 176.000 -0.280 0.000 0.970 153 Q CA 0.901 56.536 55.803 -0.280 0.000 0.855 153 Q CB 0.144 28.668 28.738 -0.356 0.000 0.911 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 I N 0.217 120.581 120.570 -0.344 0.000 2.480 154 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 154 I C 2.140 178.150 176.117 -0.178 0.000 1.124 154 I CA 0.859 61.988 61.300 -0.286 0.000 1.444 154 I CB -0.816 36.973 38.000 -0.352 0.000 1.098 154 I HN 0.276 nan 8.210 nan 0.000 0.428 155 L N 1.162 122.290 121.223 -0.159 0.000 2.010 155 L HA -0.232 4.108 4.340 -0.000 0.000 0.219 155 L C -0.095 176.733 176.870 -0.071 0.000 1.077 155 L CA 2.172 56.953 54.840 -0.097 0.000 0.773 155 L CB -2.031 39.975 42.059 -0.089 0.000 0.892 155 L HN 0.187 nan 8.230 nan 0.000 0.436 156 P HA -0.177 nan 4.420 nan 0.000 0.219 156 P C 1.166 178.437 177.300 -0.048 0.000 1.146 156 P CA 1.223 64.292 63.100 -0.052 0.000 0.808 156 P CB 0.123 31.790 31.700 -0.056 0.000 0.779 157 E N -0.993 119.170 120.200 -0.063 0.000 2.415 157 E HA 0.238 4.588 4.350 -0.000 0.000 0.197 157 E C 0.539 177.109 176.600 -0.049 0.000 1.007 157 E CA -0.190 56.177 56.400 -0.054 0.000 0.890 157 E CB -0.531 29.131 29.700 -0.064 0.000 0.891 157 E HN 0.042 nan 8.360 nan 0.000 0.496 158 A N 0.982 123.769 122.820 -0.054 0.000 2.540 158 A HA 0.043 4.363 4.320 -0.000 0.000 0.239 158 A C 0.556 178.125 177.584 -0.025 0.000 1.061 158 A CA 0.066 52.076 52.037 -0.045 0.000 0.758 158 A CB 0.102 19.077 19.000 -0.042 0.000 0.991 158 A HN 0.188 nan 8.150 nan 0.000 0.502 159 N N 0.236 118.922 118.700 -0.023 0.000 2.235 159 N HA 0.104 4.844 4.740 -0.000 0.000 0.209 159 N C -0.425 175.083 175.510 -0.003 0.000 1.122 159 N CA 0.794 53.836 53.050 -0.013 0.000 0.845 159 N CB 0.278 38.754 38.487 -0.018 0.000 1.004 159 N HN 0.756 nan 8.380 nan 0.000 0.499 160 S N -1.291 114.411 115.700 0.004 0.000 2.625 160 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 160 S C -0.715 173.911 174.600 0.044 0.000 1.161 160 S CA -0.923 57.289 58.200 0.021 0.000 0.820 160 S CB 2.259 65.470 63.200 0.018 0.000 1.137 160 S HN 0.079 nan 8.310 nan 0.000 0.470 161 Q N 0.336 120.172 119.800 0.060 0.000 2.300 161 Q HA 0.382 4.722 4.340 -0.000 0.000 0.280 161 Q C -1.230 174.843 176.000 0.122 0.000 1.033 161 Q CA 0.332 56.186 55.803 0.086 0.000 0.903 161 Q CB 0.153 28.941 28.738 0.083 0.000 1.195 161 Q HN 0.647 nan 8.270 nan 0.000 0.386 162 I N 4.524 125.168 120.570 0.124 0.000 2.478 162 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 162 I C -1.157 175.007 176.117 0.079 0.000 1.042 162 I CA -0.877 60.533 61.300 0.183 0.000 1.067 162 I CB 2.023 40.130 38.000 0.178 0.000 1.233 162 I HN 0.342 nan 8.210 nan 0.000 0.431 163 V N 4.276 124.161 119.914 -0.048 0.000 2.638 163 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 163 V C 0.143 175.714 176.094 -0.872 0.000 1.052 163 V CA -0.568 61.495 62.300 -0.396 0.000 0.885 163 V CB 2.069 33.540 31.823 -0.586 0.000 0.999 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 G N 2.673 110.819 108.800 -1.090 0.000 2.478 164 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 164 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 164 G C -1.207 173.008 174.900 -1.141 0.000 1.259 164 G CA -0.400 43.693 45.100 -1.677 0.000 0.933 164 G HN 0.448 nan 8.290 nan 0.000 0.478 165 F N 1.342 120.851 119.950 -0.736 0.000 2.391 165 F HA 0.406 4.933 4.527 -0.000 0.000 0.359 165 F C 1.135 176.509 175.800 -0.710 0.000 1.122 165 F CA -0.782 56.845 58.000 -0.621 0.000 1.120 165 F CB 1.868 40.474 39.000 -0.655 0.000 1.142 165 F HN 0.261 nan 8.300 nan 0.000 0.483 166 R N 4.963 125.369 120.500 -0.156 0.000 2.891 166 R HA 0.202 4.542 4.340 -0.000 0.000 0.248 166 R C -0.916 175.420 176.300 0.060 0.000 1.439 166 R CA -0.308 55.730 56.100 -0.103 0.000 1.288 166 R CB -0.172 30.141 30.300 0.023 0.000 1.212 166 R HN 0.605 nan 8.270 nan 0.000 0.605 167 Y N 2.398 122.766 120.300 0.113 0.000 2.511 167 Y HA -0.068 4.481 4.550 -0.000 0.000 0.332 167 Y C 0.830 176.775 175.900 0.074 0.000 1.177 167 Y CA -0.394 57.784 58.100 0.130 0.000 1.422 167 Y CB 0.508 39.001 38.460 0.054 0.000 1.271 167 Y HN 0.371 nan 8.280 nan 0.000 0.550 168 F N 0.534 120.565 119.950 0.134 0.000 2.558 168 F HA 0.137 4.664 4.527 -0.000 0.000 0.172 168 F C 0.551 176.354 175.800 0.006 0.000 0.933 168 F CA -0.641 57.367 58.000 0.014 0.000 0.974 168 F CB -0.031 38.895 39.000 -0.124 0.000 2.263 168 F HN 0.335 nan 8.300 nan 0.000 0.690 169 N N 0.300 119.076 118.700 0.126 0.000 2.602 169 N HA 0.281 5.021 4.740 -0.000 0.000 0.238 169 N C -1.311 174.341 175.510 0.237 0.000 1.084 169 N CA -0.074 53.025 53.050 0.081 0.000 0.952 169 N CB 0.714 39.095 38.487 -0.176 0.000 1.244 169 N HN 0.018 nan 8.380 nan 0.000 0.512 170 V N 3.135 123.167 119.914 0.197 0.000 2.649 170 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 170 V C -0.198 176.104 176.094 0.346 0.000 1.055 170 V CA -0.238 62.151 62.300 0.149 0.000 1.023 170 V CB -0.258 31.516 31.823 -0.081 0.000 0.992 170 V HN 0.548 nan 8.190 nan 0.000 0.480 171 Y N 1.482 121.852 120.300 0.118 0.000 2.571 171 Y HA 0.948 5.498 4.550 -0.000 0.000 0.341 171 Y C -0.095 175.646 175.900 -0.265 0.000 1.076 171 Y CA -0.245 57.860 58.100 0.007 0.000 1.029 171 Y CB 1.834 40.336 38.460 0.069 0.000 1.308 171 Y HN 1.090 nan 8.280 nan 0.000 0.461 172 G N 0.777 109.114 108.800 -0.772 0.000 2.340 172 G HA2 0.251 4.211 3.960 -0.000 0.000 0.282 172 G HA3 0.251 4.211 3.960 -0.000 0.000 0.282 172 G C -3.487 170.694 174.900 -1.198 0.000 1.312 172 G CA -1.225 42.952 45.100 -1.538 0.000 0.942 172 G HN 0.529 nan 8.290 nan 0.000 0.495 173 P HA 0.376 nan 4.420 nan 0.000 0.264 173 P C 0.223 177.311 177.300 -0.353 0.000 1.183 173 P CA 0.664 63.255 63.100 -0.848 0.000 0.763 173 P CB 0.206 30.899 31.700 -1.679 0.000 0.807 174 R N 0.915 121.325 120.500 -0.150 0.000 3.415 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.308 174 R C 0.236 176.571 176.300 0.058 0.000 1.126 174 R CA 0.708 56.845 56.100 0.062 0.000 0.797 174 R CB -2.335 27.998 30.300 0.055 0.000 1.462 174 R HN 0.673 nan 8.270 nan 0.000 0.454 175 E N -1.538 118.432 120.200 -0.384 0.000 2.630 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.218 175 E C 1.474 177.473 176.600 -1.003 0.000 0.977 175 E CA 0.222 56.093 56.400 -0.882 0.000 1.038 175 E CB 0.692 29.435 29.700 -1.595 0.000 1.051 175 E HN 0.260 nan 8.360 nan 0.000 0.487 176 G N 2.277 110.674 108.800 -0.673 0.000 2.485 176 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 176 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 176 G C 1.498 176.176 174.900 -0.371 0.000 1.115 176 G CA 1.393 46.110 45.100 -0.639 0.000 0.751 176 G HN 0.588 nan 8.290 nan 0.000 0.567 177 H N -0.187 118.737 119.070 -0.244 0.000 2.548 177 H HA 0.226 4.782 4.556 -0.000 0.000 0.268 177 H C 1.634 176.886 175.328 -0.127 0.000 0.975 177 H CA 0.727 56.701 56.048 -0.123 0.000 1.195 177 H CB -0.096 29.619 29.762 -0.077 0.000 1.397 177 H HN 0.282 nan 8.280 nan 0.000 0.572 178 K N 1.229 121.165 120.400 -0.772 0.000 2.525 178 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 178 K C 1.272 177.749 176.600 -0.204 0.000 1.029 178 K CA 0.344 56.335 56.287 -0.493 0.000 1.029 178 K CB 0.201 32.345 32.500 -0.594 0.000 0.814 178 K HN 0.484 nan 8.250 nan 0.000 0.503 179 G N 1.738 110.461 108.800 -0.129 0.000 2.685 179 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.329 179 G C 0.926 175.931 174.900 0.175 0.000 1.271 179 G CA 1.137 46.265 45.100 0.047 0.000 1.003 179 G HN 0.409 nan 8.290 nan 0.000 0.549 180 S N -0.369 115.422 115.700 0.153 0.000 2.561 180 S HA 0.183 4.653 4.470 -0.000 0.000 0.225 180 S C 1.933 176.638 174.600 0.175 0.000 0.977 180 S CA 1.745 60.055 58.200 0.184 0.000 0.926 180 S CB 0.047 63.287 63.200 0.067 0.000 0.769 180 S HN 0.433 nan 8.310 nan 0.000 0.533 181 M N 1.523 121.163 119.600 0.068 0.000 2.495 181 M HA 0.431 4.911 4.480 -0.000 0.000 0.237 181 M C 0.904 177.166 176.300 -0.064 0.000 1.131 181 M CA -0.285 55.017 55.300 0.003 0.000 1.032 181 M CB -0.929 31.631 32.600 -0.067 0.000 1.513 181 M HN 0.452 nan 8.290 nan 0.000 0.488 182 A N 1.218 123.968 122.820 -0.117 0.000 2.332 182 A HA 0.389 4.709 4.320 -0.000 0.000 0.258 182 A C 0.833 178.286 177.584 -0.218 0.000 1.087 182 A CA -0.279 51.534 52.037 -0.374 0.000 0.802 182 A CB 0.187 18.793 19.000 -0.657 0.000 1.042 182 A HN 0.508 nan 8.150 nan 0.000 0.489 183 S N 0.657 116.255 115.700 -0.170 0.000 2.566 183 S HA 0.109 4.579 4.470 -0.000 0.000 0.280 183 S C 1.082 175.748 174.600 0.110 0.000 1.343 183 S CA -0.029 58.210 58.200 0.065 0.000 1.036 183 S CB 0.486 63.785 63.200 0.166 0.000 0.866 183 S HN 0.854 nan 8.310 nan 0.000 0.526 184 V N 3.069 123.115 119.914 0.220 0.000 2.407 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 184 V C 2.973 179.125 176.094 0.097 0.000 1.055 184 V CA 2.208 64.642 62.300 0.223 0.000 1.049 184 V CB -1.962 30.028 31.823 0.278 0.000 0.662 184 V HN 1.041 nan 8.190 nan 0.000 0.455 185 A N 0.004 122.847 122.820 0.037 0.000 1.884 185 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 185 A C 2.125 179.709 177.584 -0.000 0.000 1.197 185 A CA 2.435 54.475 52.037 0.006 0.000 0.637 185 A CB -0.896 18.165 19.000 0.101 0.000 0.827 185 A HN 0.526 nan 8.150 nan 0.000 0.450 186 F N 0.297 120.216 119.950 -0.052 0.000 2.091 186 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 186 F C 2.292 177.991 175.800 -0.169 0.000 1.103 186 F CA 2.521 60.423 58.000 -0.162 0.000 1.228 186 F CB -0.609 38.281 39.000 -0.184 0.000 0.984 186 F HN 0.462 nan 8.300 nan 0.000 0.477 187 H N -0.333 118.754 119.070 0.029 0.000 2.353 187 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 187 H C 2.307 177.525 175.328 -0.184 0.000 1.090 187 H CA 1.846 57.851 56.048 -0.071 0.000 1.327 187 H CB -0.303 29.461 29.762 0.004 0.000 1.383 187 H HN 0.272 nan 8.280 nan 0.000 0.508 188 L N 0.130 121.327 121.223 -0.043 0.000 2.046 188 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 188 L C 2.345 179.065 176.870 -0.251 0.000 1.077 188 L CA 1.459 56.219 54.840 -0.135 0.000 0.747 188 L CB -0.431 41.556 42.059 -0.121 0.000 0.896 188 L HN 0.348 nan 8.230 nan 0.000 0.432 189 N N -0.104 118.421 118.700 -0.293 0.000 2.120 189 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 189 N C 1.856 177.165 175.510 -0.335 0.000 1.024 189 N CA 2.192 55.046 53.050 -0.328 0.000 0.852 189 N CB -0.038 38.263 38.487 -0.310 0.000 1.003 189 N HN 0.386 nan 8.380 nan 0.000 0.424 190 T N -2.595 111.714 114.554 -0.409 0.000 2.896 190 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 190 T C 1.832 176.415 174.700 -0.195 0.000 1.050 190 T CA 0.913 62.815 62.100 -0.331 0.000 1.140 190 T CB -0.449 68.161 68.868 -0.431 0.000 0.877 190 T HN 0.233 nan 8.240 nan 0.000 0.457 191 Q N 0.606 120.301 119.800 -0.176 0.000 2.096 191 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 191 Q C 2.350 178.260 176.000 -0.150 0.000 0.982 191 Q CA 1.597 57.321 55.803 -0.132 0.000 0.850 191 Q CB -0.429 28.238 28.738 -0.119 0.000 0.901 191 Q HN 0.516 nan 8.270 nan 0.000 0.422 192 L N 0.320 121.408 121.223 -0.225 0.000 2.109 192 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 192 L C 1.735 178.520 176.870 -0.142 0.000 1.086 192 L CA 0.549 55.238 54.840 -0.252 0.000 0.760 192 L CB -0.267 41.463 42.059 -0.550 0.000 0.910 192 L HN 0.235 nan 8.230 nan 0.000 0.437 193 N N 0.002 118.633 118.700 -0.114 0.000 2.453 193 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 193 N C 1.114 176.598 175.510 -0.043 0.000 1.041 193 N CA 0.787 53.817 53.050 -0.033 0.000 0.900 193 N CB -0.264 38.205 38.487 -0.030 0.000 0.961 193 N HN 0.290 nan 8.380 nan 0.000 0.443 194 N N 0.004 118.665 118.700 -0.064 0.000 2.270 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.198 194 N C 0.874 176.359 175.510 -0.042 0.000 1.117 194 N CA 0.363 53.384 53.050 -0.048 0.000 0.845 194 N CB 0.403 38.860 38.487 -0.051 0.000 0.980 194 N HN 0.242 nan 8.380 nan 0.000 0.486 195 G N 0.951 109.724 108.800 -0.046 0.000 2.180 195 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 195 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 195 G C 0.107 174.980 174.900 -0.044 0.000 0.989 195 G CA 0.552 45.628 45.100 -0.039 0.000 0.692 195 G HN 0.438 nan 8.290 nan 0.000 0.526 196 E N 0.361 120.528 120.200 -0.055 0.000 2.342 196 E HA 0.512 4.862 4.350 -0.000 0.000 0.257 196 E C 0.876 177.435 176.600 -0.069 0.000 1.150 196 E CA 0.054 56.421 56.400 -0.055 0.000 0.926 196 E CB 0.624 30.290 29.700 -0.056 0.000 1.074 196 E HN 0.466 nan 8.360 nan 0.000 0.449 197 S N 1.299 116.961 115.700 -0.064 0.000 2.545 197 S HA 0.287 4.757 4.470 -0.000 0.000 0.275 197 S C -2.332 172.211 174.600 -0.094 0.000 1.299 197 S CA -1.554 56.601 58.200 -0.074 0.000 1.048 197 S CB 0.727 63.890 63.200 -0.062 0.000 0.938 197 S HN 0.207 nan 8.310 nan 0.000 0.496 198 P HA 0.292 nan 4.420 nan 0.000 0.276 198 P C -1.068 176.148 177.300 -0.140 0.000 1.243 198 P CA -0.374 62.649 63.100 -0.129 0.000 0.768 198 P CB 0.372 31.989 31.700 -0.139 0.000 0.856 199 K N 3.085 123.408 120.400 -0.128 0.000 2.244 199 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 199 K C -0.311 176.196 176.600 -0.155 0.000 0.951 199 K CA -0.661 55.545 56.287 -0.134 0.000 0.826 199 K CB 1.587 34.038 32.500 -0.081 0.000 1.108 199 K HN 0.417 nan 8.250 nan 0.000 0.433 200 L N 2.936 124.044 121.223 -0.191 0.000 2.370 200 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 200 L C -0.548 176.407 176.870 0.141 0.000 1.002 200 L CA -1.205 53.555 54.840 -0.134 0.000 0.818 200 L CB 0.993 42.959 42.059 -0.154 0.000 1.325 200 L HN 0.421 nan 8.230 nan 0.000 0.418 201 F N 0.825 120.798 119.950 0.039 0.000 2.553 201 F HA 0.027 4.554 4.527 -0.000 0.000 0.356 201 F C 0.982 176.967 175.800 0.307 0.000 1.142 201 F CA -0.495 57.579 58.000 0.124 0.000 1.322 201 F CB -0.061 38.991 39.000 0.087 0.000 1.126 201 F HN 0.444 nan 8.300 nan 0.000 0.599 202 E N 0.512 120.982 120.200 0.450 0.000 2.417 202 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 202 E C 0.856 177.521 176.600 0.109 0.000 1.000 202 E CA 1.050 57.583 56.400 0.223 0.000 0.919 202 E CB 0.080 29.858 29.700 0.130 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 G N 2.916 111.618 108.800 -0.163 0.000 2.157 203 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 203 G C 0.952 175.354 174.900 -0.830 0.000 0.982 203 G CA 0.360 45.189 45.100 -0.450 0.000 0.650 203 G HN 0.533 nan 8.290 nan 0.000 0.527 204 S N 0.874 116.402 115.700 -0.287 0.000 2.507 204 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 204 S C 2.216 176.884 174.600 0.113 0.000 0.988 204 S CA 1.338 59.545 58.200 0.011 0.000 0.944 204 S CB -0.149 63.228 63.200 0.295 0.000 0.762 204 S HN 0.841 nan 8.310 nan 0.000 0.526 205 E N 2.519 122.719 120.200 0.000 0.000 2.097 205 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 205 E C 0.581 177.212 176.600 0.051 0.000 1.000 205 E CA 1.215 57.636 56.400 0.035 0.000 0.804 205 E CB -0.529 29.144 29.700 -0.046 0.000 0.740 205 E HN 0.469 nan 8.360 nan 0.000 0.454 206 N N 0.047 118.705 118.700 -0.069 0.000 2.270 206 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 206 N C -0.701 174.986 175.510 0.296 0.000 1.117 206 N CA 0.094 53.173 53.050 0.049 0.000 0.845 206 N CB 0.164 38.638 38.487 -0.022 0.000 0.980 206 N HN 0.027 nan 8.380 nan 0.000 0.486 207 F N 1.512 121.695 119.950 0.389 0.000 2.415 207 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 207 F C 0.715 176.840 175.800 0.541 0.000 1.119 207 F CA -1.063 57.252 58.000 0.525 0.000 1.069 207 F CB 1.052 40.437 39.000 0.642 0.000 1.124 207 F HN -0.391 nan 8.300 nan 0.000 0.472 208 K N 4.146 124.880 120.400 0.557 0.000 2.422 208 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 208 K C -0.491 175.990 176.600 -0.198 0.000 0.933 208 K CA -1.141 55.255 56.287 0.181 0.000 0.798 208 K CB 3.237 35.824 32.500 0.145 0.000 1.238 208 K HN 0.442 nan 8.250 nan 0.000 0.428 209 R N 0.854 121.043 120.500 -0.519 0.000 2.837 209 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 209 R C -1.039 174.756 176.300 -0.842 0.000 0.993 209 R CA -0.943 54.644 56.100 -0.855 0.000 0.931 209 R CB 1.279 30.785 30.300 -1.323 0.000 1.206 209 R HN 0.622 nan 8.270 nan 0.000 0.474 210 D N 1.994 122.000 120.400 -0.657 0.000 2.435 210 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 210 D C -0.668 175.409 176.300 -0.371 0.000 1.215 210 D CA -0.131 53.580 54.000 -0.481 0.000 0.947 210 D CB -0.322 40.131 40.800 -0.578 0.000 1.048 210 D HN 0.185 nan 8.370 nan 0.000 0.512 211 F N 2.358 122.244 119.950 -0.107 0.000 2.445 211 F HA 0.201 4.728 4.527 -0.000 0.000 0.359 211 F C 0.756 176.678 175.800 0.203 0.000 1.101 211 F CA -0.504 57.523 58.000 0.045 0.000 1.177 211 F CB 1.248 40.191 39.000 -0.094 0.000 1.110 211 F HN -0.035 nan 8.300 nan 0.000 0.522 212 V N 6.003 126.159 119.914 0.404 0.000 2.604 212 V HA 0.384 4.504 4.120 -0.000 0.000 0.305 212 V C -1.282 174.782 176.094 -0.050 0.000 1.043 212 V CA -0.932 61.477 62.300 0.182 0.000 0.888 212 V CB 1.466 33.282 31.823 -0.012 0.000 0.995 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 Y N 4.712 124.831 120.300 -0.302 0.000 2.359 213 Y HA 0.253 4.803 4.550 -0.000 0.000 0.330 213 Y C 1.000 176.618 175.900 -0.469 0.000 1.143 213 Y CA 0.959 58.644 58.100 -0.691 0.000 1.318 213 Y CB 1.881 40.079 38.460 -0.437 0.000 1.234 213 Y HN 0.514 nan 8.280 nan 0.000 0.522 214 V N 6.199 125.386 119.914 -1.212 0.000 2.469 214 V HA -0.218 3.902 4.120 -0.000 0.000 0.251 214 V C 1.898 177.554 176.094 -0.730 0.000 1.064 214 V CA 2.594 64.323 62.300 -0.952 0.000 1.066 214 V CB -1.043 30.158 31.823 -1.037 0.000 0.667 214 V HN 1.101 nan 8.190 nan 0.000 0.461 215 G N -0.773 107.581 108.800 -0.744 0.000 2.440 215 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 215 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 215 G C 1.260 176.080 174.900 -0.134 0.000 1.154 215 G CA 1.044 45.995 45.100 -0.249 0.000 0.767 215 G HN 0.570 nan 8.290 nan 0.000 0.552 216 D N 0.118 120.488 120.400 -0.050 0.000 2.117 216 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 216 D C 2.787 179.037 176.300 -0.085 0.000 0.982 216 D CA 0.559 54.554 54.000 -0.008 0.000 0.828 216 D CB -0.536 40.372 40.800 0.181 0.000 0.967 216 D HN 0.182 nan 8.370 nan 0.000 0.464 217 V N 1.588 121.391 119.914 -0.184 0.000 2.282 217 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 217 V C 2.540 178.431 176.094 -0.339 0.000 1.057 217 V CA 1.990 64.110 62.300 -0.300 0.000 1.032 217 V CB -0.865 30.647 31.823 -0.517 0.000 0.645 217 V HN 0.201 nan 8.190 nan 0.000 0.447 218 A N -0.179 122.437 122.820 -0.341 0.000 1.883 218 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 218 A C 1.999 179.466 177.584 -0.195 0.000 1.186 218 A CA 2.143 53.999 52.037 -0.302 0.000 0.624 218 A CB -0.716 18.102 19.000 -0.303 0.000 0.822 218 A HN 0.548 nan 8.150 nan 0.000 0.444 219 D N -0.313 120.007 120.400 -0.133 0.000 2.123 219 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 219 D C 2.063 178.377 176.300 0.022 0.000 0.992 219 D CA 1.443 55.431 54.000 -0.021 0.000 0.833 219 D CB -0.518 40.291 40.800 0.016 0.000 0.954 219 D HN 0.204 nan 8.370 nan 0.000 0.455 220 V N 1.512 121.327 119.914 -0.165 0.000 2.295 220 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 220 V C 2.233 178.289 176.094 -0.063 0.000 1.049 220 V CA 1.450 63.548 62.300 -0.337 0.000 1.024 220 V CB -0.458 31.017 31.823 -0.580 0.000 0.648 220 V HN 0.244 nan 8.190 nan 0.000 0.447 221 N N 0.182 118.746 118.700 -0.226 0.000 2.036 221 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 221 N C 1.848 177.568 175.510 0.350 0.000 1.037 221 N CA 1.696 54.758 53.050 0.021 0.000 0.855 221 N CB -0.265 38.181 38.487 -0.068 0.000 1.033 221 N HN 0.379 nan 8.380 nan 0.000 0.423 222 L N -0.865 120.467 121.223 0.182 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.341 179.377 176.870 0.277 0.000 1.083 222 L CA 0.987 55.959 54.840 0.220 0.000 0.752 222 L CB -0.559 41.555 42.059 0.091 0.000 0.899 222 L HN 0.348 nan 8.230 nan 0.000 0.433 223 W N 0.672 122.060 121.300 0.147 0.000 2.355 223 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 223 W C 2.296 178.866 176.519 0.085 0.000 1.206 223 W CA 1.431 58.846 57.345 0.116 0.000 1.284 223 W CB -0.347 29.227 29.460 0.190 0.000 1.145 223 W HN -0.067 nan 8.180 nan 0.000 0.502 224 F N -0.193 120.008 119.950 0.419 0.000 2.186 224 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 224 F C 2.254 178.106 175.800 0.086 0.000 1.090 224 F CA 1.467 59.645 58.000 0.296 0.000 1.307 224 F CB -1.210 38.103 39.000 0.522 0.000 1.019 224 F HN -0.130 nan 8.300 nan 0.000 0.489 225 L N 0.610 122.027 121.223 0.324 0.000 2.012 225 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 225 L C 2.042 178.924 176.870 0.021 0.000 1.073 225 L CA 1.975 56.919 54.840 0.173 0.000 0.748 225 L CB -0.895 41.332 42.059 0.281 0.000 0.891 225 L HN 0.162 nan 8.230 nan 0.000 0.431 226 E N -0.822 119.339 120.200 -0.065 0.000 2.204 226 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 226 E C 1.627 178.046 176.600 -0.303 0.000 0.989 226 E CA 1.169 57.463 56.400 -0.176 0.000 0.824 226 E CB -0.130 29.444 29.700 -0.210 0.000 0.756 226 E HN 0.631 nan 8.360 nan 0.000 0.477 227 N N -0.784 117.627 118.700 -0.481 0.000 2.356 227 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 227 N C 1.125 176.464 175.510 -0.285 0.000 1.075 227 N CA 0.745 53.449 53.050 -0.576 0.000 0.889 227 N CB 1.318 39.044 38.487 -1.268 0.000 0.999 227 N HN 0.234 nan 8.380 nan 0.000 0.464 228 G N 1.229 109.947 108.800 -0.137 0.000 2.184 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 228 G C 0.262 175.202 174.900 0.067 0.000 0.975 228 G CA 0.427 45.519 45.100 -0.012 0.000 0.642 228 G HN 0.171 nan 8.290 nan 0.000 0.536 229 V N 0.993 120.964 119.914 0.095 0.000 2.740 229 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 229 V C 0.983 177.296 176.094 0.366 0.000 1.054 229 V CA 0.540 62.975 62.300 0.225 0.000 1.106 229 V CB 1.485 33.454 31.823 0.243 0.000 0.957 229 V HN 0.356 nan 8.190 nan 0.000 0.486 230 S N 1.580 117.471 115.700 0.318 0.000 2.638 230 S HA 0.936 5.406 4.470 -0.000 0.000 0.298 230 S C 0.350 175.153 174.600 0.339 0.000 1.111 230 S CA 0.261 58.622 58.200 0.268 0.000 1.027 230 S CB 1.703 64.986 63.200 0.138 0.000 1.064 230 S HN 1.528 nan 8.310 nan 0.000 0.525 231 G N 0.446 109.318 108.800 0.121 0.000 2.359 231 G HA2 0.145 4.105 3.960 -0.000 0.000 0.303 231 G HA3 0.145 4.105 3.960 -0.000 0.000 0.303 231 G C -1.899 172.688 174.900 -0.522 0.000 1.293 231 G CA -1.021 43.932 45.100 -0.245 0.000 0.964 231 G HN 0.641 nan 8.290 nan 0.000 0.531 232 I N 0.437 120.526 120.570 -0.802 0.000 2.389 232 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 232 I C -0.942 174.700 176.117 -0.791 0.000 0.999 232 I CA -0.511 60.414 61.300 -0.624 0.000 1.129 232 I CB 1.296 39.096 38.000 -0.333 0.000 1.288 232 I HN 0.311 nan 8.210 nan 0.000 0.444 233 F N 3.991 123.835 119.950 -0.176 0.000 2.547 233 F HA 0.402 4.929 4.527 -0.000 0.000 0.316 233 F C 0.380 176.232 175.800 0.086 0.000 1.121 233 F CA -1.059 56.937 58.000 -0.007 0.000 0.911 233 F CB 1.126 40.133 39.000 0.011 0.000 1.179 233 F HN 0.350 nan 8.300 nan 0.000 0.443 234 N N 2.861 121.776 118.700 0.358 0.000 2.407 234 N HA 0.130 4.870 4.740 -0.000 0.000 0.250 234 N C -0.861 174.843 175.510 0.324 0.000 1.236 234 N CA 0.287 53.598 53.050 0.435 0.000 0.879 234 N CB 0.875 39.599 38.487 0.395 0.000 1.088 234 N HN 0.640 nan 8.380 nan 0.000 0.450 235 L N 1.532 122.971 121.223 0.360 0.000 2.442 235 L HA 0.582 4.922 4.340 -0.000 0.000 0.261 235 L C -0.035 176.863 176.870 0.047 0.000 1.000 235 L CA -0.286 54.655 54.840 0.169 0.000 0.882 235 L CB 0.553 42.766 42.059 0.256 0.000 1.207 235 L HN 0.652 nan 8.230 nan 0.000 0.443 236 G N 0.118 108.662 108.800 -0.427 0.000 2.606 236 G HA2 0.269 4.229 3.960 -0.000 0.000 0.300 236 G HA3 0.269 4.229 3.960 -0.000 0.000 0.300 236 G C 0.470 174.757 174.900 -1.022 0.000 1.360 236 G CA 0.351 45.073 45.100 -0.631 0.000 0.783 236 G HN 0.405 nan 8.290 nan 0.000 0.484 237 T N -3.133 110.974 114.554 -0.744 0.000 2.995 237 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 237 T C 2.021 176.469 174.700 -0.419 0.000 1.091 237 T CA 1.667 63.405 62.100 -0.603 0.000 1.128 237 T CB -0.145 68.610 68.868 -0.187 0.000 0.891 237 T HN 2.555 nan 8.240 nan 0.000 0.492 238 G N 1.370 109.894 108.800 -0.461 0.000 2.217 238 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 238 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 238 G C 0.189 174.946 174.900 -0.237 0.000 0.990 238 G CA -0.049 44.858 45.100 -0.322 0.000 0.627 238 G HN 0.717 nan 8.290 nan 0.000 0.522 239 R N 0.702 121.074 120.500 -0.213 0.000 2.338 239 R HA 0.693 5.033 4.340 -0.000 0.000 0.317 239 R C 0.276 176.458 176.300 -0.197 0.000 0.968 239 R CA 0.122 56.137 56.100 -0.141 0.000 0.849 239 R CB 1.726 31.991 30.300 -0.059 0.000 1.128 239 R HN 0.471 nan 8.270 nan 0.000 0.448 240 A N 3.215 125.913 122.820 -0.204 0.000 2.328 240 A HA 0.306 4.626 4.320 -0.000 0.000 0.284 240 A C -0.410 177.117 177.584 -0.095 0.000 1.160 240 A CA -0.356 51.508 52.037 -0.289 0.000 0.818 240 A CB 0.500 19.198 19.000 -0.504 0.000 1.087 240 A HN 0.734 nan 8.150 nan 0.000 0.504 241 E N 1.147 121.324 120.200 -0.037 0.000 2.288 241 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 241 E C -0.487 176.208 176.600 0.159 0.000 0.885 241 E CA -0.749 55.704 56.400 0.089 0.000 0.767 241 E CB 2.016 31.785 29.700 0.114 0.000 1.220 241 E HN 0.754 nan 8.360 nan 0.000 0.427 242 S N 0.672 116.469 115.700 0.161 0.000 2.593 242 S HA 0.145 4.615 4.470 -0.000 0.000 0.269 242 S C 0.746 175.469 174.600 0.206 0.000 1.334 242 S CA -0.448 57.897 58.200 0.241 0.000 1.015 242 S CB 0.267 63.609 63.200 0.237 0.000 0.912 242 S HN 0.486 nan 8.310 nan 0.000 0.541 243 F N 0.973 121.101 119.950 0.297 0.000 2.161 243 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 243 F C 2.837 178.660 175.800 0.038 0.000 1.089 243 F CA 1.730 59.831 58.000 0.168 0.000 1.282 243 F CB -0.673 38.477 39.000 0.250 0.000 1.010 243 F HN 0.601 nan 8.300 nan 0.000 0.485 244 Q N 0.914 120.874 119.800 0.267 0.000 2.112 244 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 244 Q C 2.194 178.227 176.000 0.054 0.000 0.987 244 Q CA 2.073 57.965 55.803 0.148 0.000 0.858 244 Q CB -0.714 28.121 28.738 0.161 0.000 0.905 244 Q HN 0.357 nan 8.270 nan 0.000 0.420 245 A N -0.696 122.142 122.820 0.028 0.000 1.877 245 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 245 A C 2.322 179.838 177.584 -0.113 0.000 1.186 245 A CA 1.774 53.793 52.037 -0.031 0.000 0.620 245 A CB -0.989 17.996 19.000 -0.025 0.000 0.822 245 A HN 0.266 nan 8.150 nan 0.000 0.443 246 V N 0.004 119.774 119.914 -0.239 0.000 2.252 246 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 246 V C 3.090 179.079 176.094 -0.175 0.000 1.056 246 V CA 2.181 64.270 62.300 -0.351 0.000 1.022 246 V CB -1.426 30.013 31.823 -0.640 0.000 0.641 246 V HN 0.646 nan 8.190 nan 0.000 0.445 247 A N -0.094 122.667 122.820 -0.099 0.000 1.892 247 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 247 A C 2.013 179.576 177.584 -0.035 0.000 1.188 247 A CA 2.278 54.282 52.037 -0.055 0.000 0.631 247 A CB -0.795 18.189 19.000 -0.027 0.000 0.822 247 A HN 0.577 nan 8.150 nan 0.000 0.447 248 D N -0.009 120.378 120.400 -0.023 0.000 2.106 248 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 248 D C 2.278 178.581 176.300 0.005 0.000 0.997 248 D CA 1.821 55.819 54.000 -0.003 0.000 0.834 248 D CB -0.604 40.198 40.800 0.003 0.000 0.956 248 D HN 0.444 nan 8.370 nan 0.000 0.448 249 A N 0.342 123.154 122.820 -0.013 0.000 1.940 249 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 249 A C 2.394 180.009 177.584 0.052 0.000 1.176 249 A CA 2.281 54.323 52.037 0.009 0.000 0.631 249 A CB -0.849 18.135 19.000 -0.027 0.000 0.814 249 A HN 0.252 nan 8.150 nan 0.000 0.446 250 T N 0.621 115.192 114.554 0.027 0.000 2.668 250 T HA -0.043 4.307 4.350 -0.000 0.000 0.262 250 T C 1.833 176.633 174.700 0.167 0.000 1.045 250 T CA 1.376 63.524 62.100 0.081 0.000 1.152 250 T CB -0.412 68.449 68.868 -0.011 0.000 0.864 250 T HN 0.365 nan 8.240 nan 0.000 0.419 251 L N 1.019 122.286 121.223 0.073 0.000 2.127 251 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 251 L C 3.094 180.028 176.870 0.106 0.000 1.089 251 L CA 1.295 56.179 54.840 0.072 0.000 0.757 251 L CB -0.993 41.075 42.059 0.014 0.000 0.899 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 A N -0.282 122.593 122.820 0.092 0.000 1.877 252 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 252 A C 2.217 179.853 177.584 0.085 0.000 1.186 252 A CA 1.628 53.707 52.037 0.071 0.000 0.620 252 A CB -0.893 18.142 19.000 0.059 0.000 0.822 252 A HN 0.452 nan 8.150 nan 0.000 0.443 253 Y N -0.010 120.300 120.300 0.018 0.000 2.114 253 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 253 Y C 2.480 178.334 175.900 -0.077 0.000 1.143 253 Y CA 2.292 60.372 58.100 -0.034 0.000 1.135 253 Y CB -0.332 38.097 38.460 -0.051 0.000 0.980 253 Y HN 0.489 nan 8.280 nan 0.000 0.499 254 H N 0.666 119.811 119.070 0.126 0.000 2.559 254 H HA -0.036 4.520 4.556 -0.000 0.000 0.273 254 H C 0.481 175.781 175.328 -0.047 0.000 1.000 254 H CA 1.180 57.248 56.048 0.033 0.000 1.195 254 H CB 0.237 30.033 29.762 0.057 0.000 1.368 254 H HN 0.220 nan 8.280 nan 0.000 0.592 255 K N 0.158 120.581 120.400 0.038 0.000 3.130 255 K HA -0.217 4.103 4.320 -0.000 0.000 0.282 255 K C 0.194 176.804 176.600 0.017 0.000 1.145 255 K CA 1.137 57.422 56.287 -0.004 0.000 0.831 255 K CB -1.730 30.738 32.500 -0.055 0.000 1.226 255 K HN 0.685 nan 8.250 nan 0.000 0.478 256 K N -2.938 117.488 120.400 0.044 0.000 2.617 256 K HA 0.649 4.969 4.320 -0.000 0.000 0.293 256 K C -0.085 176.517 176.600 0.003 0.000 1.034 256 K CA -0.630 55.669 56.287 0.019 0.000 0.884 256 K CB 1.466 33.976 32.500 0.016 0.000 1.541 256 K HN 0.412 nan 8.250 nan 0.000 0.409 257 G N 0.019 108.809 108.800 -0.018 0.000 2.692 257 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 257 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 257 G C -1.563 173.314 174.900 -0.038 0.000 1.243 257 G CA -0.216 44.859 45.100 -0.041 0.000 0.782 257 G HN 0.786 nan 8.290 nan 0.000 0.625 258 Q N 0.065 119.836 119.800 -0.048 0.000 2.289 258 Q HA 0.534 4.874 4.340 -0.000 0.000 0.270 258 Q C 0.221 176.175 176.000 -0.078 0.000 1.038 258 Q CA -1.204 54.572 55.803 -0.046 0.000 0.812 258 Q CB 1.279 30.003 28.738 -0.024 0.000 1.300 258 Q HN 0.688 nan 8.270 nan 0.000 0.427 259 I N 3.132 123.640 120.570 -0.103 0.000 2.752 259 I HA -0.051 4.119 4.170 -0.000 0.000 0.289 259 I C 0.375 176.343 176.117 -0.248 0.000 1.197 259 I CA 1.070 62.245 61.300 -0.208 0.000 1.432 259 I CB 0.277 38.117 38.000 -0.267 0.000 1.359 259 I HN 0.735 nan 8.210 nan 0.000 0.571 260 E N 6.639 126.673 120.200 -0.277 0.000 2.183 260 E HA 0.333 4.683 4.350 -0.000 0.000 0.271 260 E C -1.663 174.753 176.600 -0.307 0.000 0.919 260 E CA -0.631 55.647 56.400 -0.203 0.000 0.781 260 E CB 1.267 30.916 29.700 -0.085 0.000 1.140 260 E HN 0.372 nan 8.360 nan 0.000 0.402 261 Y N 4.274 124.591 120.300 0.028 0.000 2.367 261 Y HA 0.278 4.828 4.550 -0.000 0.000 0.342 261 Y C 0.373 176.303 175.900 0.051 0.000 0.979 261 Y CA -0.762 57.367 58.100 0.049 0.000 1.161 261 Y CB 0.696 39.182 38.460 0.045 0.000 1.155 261 Y HN 0.418 nan 8.280 nan 0.000 0.503 262 I N 1.897 122.586 120.570 0.198 0.000 2.664 262 I HA 0.657 4.827 4.170 -0.000 0.000 0.308 262 I C -2.703 173.487 176.117 0.122 0.000 0.984 262 I CA -2.927 58.451 61.300 0.131 0.000 1.213 262 I CB 1.339 39.397 38.000 0.097 0.000 1.379 262 I HN 0.265 nan 8.210 nan 0.000 0.501 263 P HA 0.008 nan 4.420 nan 0.000 0.266 263 P C -0.833 176.404 177.300 -0.105 0.000 1.195 263 P CA 0.186 63.292 63.100 0.011 0.000 0.768 263 P CB 0.167 31.861 31.700 -0.011 0.000 0.838 264 F N 5.168 124.986 119.950 -0.220 0.000 2.541 264 F HA 0.187 4.714 4.527 -0.000 0.000 0.378 264 F C -1.723 173.823 175.800 -0.423 0.000 1.068 264 F CA -1.867 55.864 58.000 -0.449 0.000 1.199 264 F CB -0.045 38.796 39.000 -0.264 0.000 1.091 264 F HN 0.254 nan 8.300 nan 0.000 0.555 265 P HA 0.030 nan 4.420 nan 0.000 0.267 265 P C 0.147 177.327 177.300 -0.201 0.000 1.205 265 P CA 0.014 62.824 63.100 -0.484 0.000 0.765 265 P CB 0.723 32.079 31.700 -0.573 0.000 0.828 266 D N 3.248 123.607 120.400 -0.067 0.000 2.133 266 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 266 D C 1.655 177.973 176.300 0.030 0.000 1.001 266 D CA 1.560 55.567 54.000 0.012 0.000 0.844 266 D CB -0.115 40.683 40.800 -0.004 0.000 0.944 266 D HN 0.571 nan 8.370 nan 0.000 0.447 267 K N 0.704 121.106 120.400 0.003 0.000 2.442 267 K HA -0.108 4.212 4.320 -0.000 0.000 0.199 267 K C 1.714 178.392 176.600 0.129 0.000 1.044 267 K CA 0.861 57.182 56.287 0.058 0.000 0.941 267 K CB -0.137 32.407 32.500 0.075 0.000 0.759 267 K HN 0.237 nan 8.250 nan 0.000 0.472 268 L N 0.754 122.034 121.223 0.095 0.000 2.638 268 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 268 L C 0.214 177.313 176.870 0.383 0.000 1.099 268 L CA -0.380 54.585 54.840 0.209 0.000 0.883 268 L CB 0.243 42.306 42.059 0.007 0.000 1.136 268 L HN 0.003 nan 8.230 nan 0.000 0.492 269 K N 1.288 121.898 120.400 0.350 0.000 2.472 269 K HA 0.171 4.491 4.320 -0.000 0.000 0.280 269 K C 1.140 177.841 176.600 0.168 0.000 1.028 269 K CA 0.827 57.258 56.287 0.239 0.000 1.045 269 K CB 0.430 33.002 32.500 0.120 0.000 0.902 269 K HN 0.254 nan 8.250 nan 0.000 0.478 270 G N 2.870 111.759 108.800 0.147 0.000 2.205 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 270 G C 0.714 175.731 174.900 0.195 0.000 0.980 270 G CA -0.062 45.118 45.100 0.134 0.000 0.632 270 G HN 0.585 nan 8.290 nan 0.000 0.533 271 R N -0.958 119.709 120.500 0.278 0.000 2.437 271 R HA 0.293 4.633 4.340 -0.000 0.000 0.257 271 R C 0.002 176.511 176.300 0.348 0.000 0.927 271 R CA -0.336 55.960 56.100 0.327 0.000 1.078 271 R CB 0.217 30.764 30.300 0.412 0.000 1.161 271 R HN 0.452 nan 8.270 nan 0.000 0.529 272 Y N 1.989 122.407 120.300 0.197 0.000 2.330 272 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 272 Y C -0.160 175.814 175.900 0.124 0.000 1.036 272 Y CA -0.903 57.309 58.100 0.186 0.000 1.125 272 Y CB 1.189 39.824 38.460 0.292 0.000 1.194 272 Y HN -0.083 nan 8.280 nan 0.000 0.469 273 Q N 4.515 124.063 119.800 -0.419 0.000 2.314 273 Q HA 0.431 4.771 4.340 -0.000 0.000 0.257 273 Q C 0.293 175.963 176.000 -0.550 0.000 0.975 273 Q CA 0.041 55.662 55.803 -0.303 0.000 0.933 273 Q CB 1.439 30.106 28.738 -0.118 0.000 1.195 273 Q HN 0.910 nan 8.270 nan 0.000 0.426 274 A N 3.740 126.483 122.820 -0.128 0.000 2.132 274 A HA 0.123 4.443 4.320 -0.000 0.000 0.213 274 A C -0.020 177.784 177.584 0.366 0.000 1.154 274 A CA 0.592 52.676 52.037 0.079 0.000 0.753 274 A CB 0.411 19.614 19.000 0.338 0.000 0.826 274 A HN 0.655 nan 8.150 nan 0.000 0.469 275 F N -0.045 119.982 119.950 0.128 0.000 2.604 275 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 275 F C -0.617 175.233 175.800 0.083 0.000 1.136 275 F CA -0.024 58.060 58.000 0.140 0.000 0.989 275 F CB 1.697 40.818 39.000 0.202 0.000 1.258 275 F HN 0.009 nan 8.300 nan 0.000 0.451 276 T N 2.672 116.812 114.554 -0.690 0.000 2.933 276 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 276 T C -1.515 172.435 174.700 -1.249 0.000 1.092 276 T CA -0.690 60.854 62.100 -0.926 0.000 1.008 276 T CB 1.968 70.623 68.868 -0.354 0.000 1.102 276 T HN 0.851 nan 8.240 nan 0.000 0.469 277 Q N 1.904 120.861 119.800 -1.405 0.000 2.296 277 Q HA 0.594 4.934 4.340 -0.000 0.000 0.254 277 Q C -1.165 174.329 176.000 -0.843 0.000 0.936 277 Q CA -0.841 54.415 55.803 -0.912 0.000 0.834 277 Q CB 1.781 30.199 28.738 -0.534 0.000 1.340 277 Q HN 1.178 nan 8.270 nan 0.000 0.428 278 A N 3.348 125.501 122.820 -1.112 0.000 2.492 278 A HA 0.139 4.459 4.320 -0.000 0.000 0.254 278 A C -0.218 177.120 177.584 -0.411 0.000 1.091 278 A CA 0.085 51.494 52.037 -1.046 0.000 0.768 278 A CB 0.332 18.448 19.000 -1.473 0.000 1.028 278 A HN 0.744 nan 8.150 nan 0.000 0.498 279 D N 2.899 123.204 120.400 -0.158 0.000 2.339 279 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 279 D C 0.359 176.652 176.300 -0.012 0.000 1.183 279 D CA -0.080 53.886 54.000 -0.057 0.000 0.859 279 D CB 0.652 41.449 40.800 -0.006 0.000 1.067 279 D HN 0.484 nan 8.370 nan 0.000 0.484 280 L N 3.373 124.585 121.223 -0.019 0.000 2.653 280 L HA 0.038 4.378 4.340 -0.000 0.000 0.231 280 L C 1.991 178.923 176.870 0.103 0.000 1.153 280 L CA -0.115 54.751 54.840 0.042 0.000 0.933 280 L CB -0.059 42.011 42.059 0.018 0.000 1.175 280 L HN 0.335 nan 8.230 nan 0.000 0.473 281 T N -0.148 114.461 114.554 0.091 0.000 2.622 281 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 281 T C 1.733 176.529 174.700 0.160 0.000 1.047 281 T CA 1.679 63.840 62.100 0.103 0.000 1.159 281 T CB -0.129 68.787 68.868 0.080 0.000 0.863 281 T HN 0.370 nan 8.240 nan 0.000 0.422 282 N N 1.236 120.063 118.700 0.213 0.000 2.084 282 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 282 N C 1.845 177.631 175.510 0.460 0.000 1.030 282 N CA 0.743 53.996 53.050 0.338 0.000 0.849 282 N CB -0.734 37.953 38.487 0.333 0.000 1.012 282 N HN 0.193 nan 8.380 nan 0.000 0.423 283 L N 1.959 123.439 121.223 0.429 0.000 1.990 283 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 283 L C 2.149 179.114 176.870 0.159 0.000 1.072 283 L CA 1.746 56.759 54.840 0.289 0.000 0.755 283 L CB -0.377 41.844 42.059 0.271 0.000 0.889 283 L HN 0.008 nan 8.230 nan 0.000 0.432 284 R N 0.017 120.606 120.500 0.149 0.000 2.081 284 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 284 R C 2.244 178.584 176.300 0.066 0.000 1.131 284 R CA 1.387 57.532 56.100 0.075 0.000 0.960 284 R CB -1.621 28.718 30.300 0.065 0.000 0.856 284 R HN 0.540 nan 8.270 nan 0.000 0.436 285 A N 1.246 124.138 122.820 0.121 0.000 1.972 285 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 285 A C 2.290 179.960 177.584 0.144 0.000 1.169 285 A CA 1.671 53.785 52.037 0.128 0.000 0.635 285 A CB -0.491 18.603 19.000 0.156 0.000 0.810 285 A HN 0.332 nan 8.150 nan 0.000 0.446 286 A N -2.023 120.896 122.820 0.165 0.000 2.121 286 A HA 0.333 4.653 4.320 -0.000 0.000 0.218 286 A C 1.945 179.603 177.584 0.123 0.000 1.154 286 A CA 1.681 53.806 52.037 0.146 0.000 0.679 286 A CB -0.698 18.311 19.000 0.015 0.000 0.795 286 A HN 1.823 nan 8.150 nan 0.000 0.458 287 G N -3.266 105.554 108.800 0.032 0.000 2.229 287 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.189 287 G C 0.072 174.762 174.900 -0.350 0.000 1.000 287 G CA 0.066 45.178 45.100 0.019 0.000 0.663 287 G HN 0.659 nan 8.290 nan 0.000 0.493 288 Y N 3.066 122.855 120.300 -0.851 0.000 2.531 288 Y HA 0.443 4.993 4.550 -0.000 0.000 0.347 288 Y C 1.045 176.615 175.900 -0.551 0.000 1.024 288 Y CA 0.305 57.688 58.100 -1.194 0.000 1.306 288 Y CB 0.883 38.657 38.460 -1.144 0.000 1.149 288 Y HN 0.217 nan 8.280 nan 0.000 0.527 289 D N 2.994 122.850 120.400 -0.908 0.000 2.500 289 D HA 0.069 4.709 4.640 -0.000 0.000 0.217 289 D C -0.341 175.623 176.300 -0.560 0.000 1.159 289 D CA -0.159 53.536 54.000 -0.508 0.000 0.828 289 D CB 0.017 40.630 40.800 -0.312 0.000 1.039 289 D HN 0.373 nan 8.370 nan 0.000 0.512 290 K N 1.860 121.667 120.400 -0.988 0.000 2.258 290 K HA 0.311 4.631 4.320 -0.000 0.000 0.264 290 K C -2.164 174.115 176.600 -0.534 0.000 1.007 290 K CA -1.239 54.611 56.287 -0.729 0.000 0.941 290 K CB 0.486 32.480 32.500 -0.845 0.000 0.966 290 K HN 0.124 nan 8.250 nan 0.000 0.480 291 P HA 0.190 nan 4.420 nan 0.000 0.278 291 P C -1.005 176.083 177.300 -0.354 0.000 1.258 291 P CA -0.279 62.685 63.100 -0.226 0.000 0.811 291 P CB 0.529 32.160 31.700 -0.115 0.000 1.063 292 F N -0.282 119.665 119.950 -0.005 0.000 2.480 292 F HA 0.372 4.899 4.527 -0.000 0.000 0.329 292 F C 1.194 176.995 175.800 0.001 0.000 1.091 292 F CA -0.819 57.186 58.000 0.009 0.000 0.972 292 F CB 1.515 40.520 39.000 0.010 0.000 1.150 292 F HN -0.002 nan 8.300 nan 0.000 0.467 293 K N 1.712 122.218 120.400 0.176 0.000 2.451 293 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 293 K C 0.386 177.071 176.600 0.141 0.000 1.020 293 K CA -0.206 56.135 56.287 0.091 0.000 1.008 293 K CB 0.396 32.889 32.500 -0.012 0.000 0.917 293 K HN 0.761 nan 8.250 nan 0.000 0.478 294 T N -1.197 113.414 114.554 0.095 0.000 2.766 294 T HA 0.015 4.365 4.350 -0.000 0.000 0.295 294 T C 1.578 176.350 174.700 0.120 0.000 1.024 294 T CA -0.919 61.238 62.100 0.095 0.000 1.018 294 T CB 0.812 69.712 68.868 0.054 0.000 1.002 294 T HN 0.213 nan 8.240 nan 0.000 0.532 295 V N 1.897 121.868 119.914 0.096 0.000 2.282 295 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 295 V C 3.102 179.204 176.094 0.013 0.000 1.057 295 V CA 2.527 64.845 62.300 0.030 0.000 1.032 295 V CB -1.719 30.048 31.823 -0.093 0.000 0.645 295 V HN 1.101 nan 8.190 nan 0.000 0.447 296 A N -0.441 122.385 122.820 0.010 0.000 1.873 296 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 296 A C 2.134 179.730 177.584 0.020 0.000 1.193 296 A CA 2.358 54.401 52.037 0.011 0.000 0.629 296 A CB -0.580 18.428 19.000 0.012 0.000 0.826 296 A HN 0.665 nan 8.150 nan 0.000 0.447 297 E N -0.931 119.278 120.200 0.015 0.000 2.017 297 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 297 E C 2.262 178.828 176.600 -0.057 0.000 0.997 297 E CA 0.859 57.247 56.400 -0.020 0.000 0.804 297 E CB -0.505 29.173 29.700 -0.035 0.000 0.757 297 E HN 0.577 nan 8.360 nan 0.000 0.448 298 G N 0.911 109.696 108.800 -0.026 0.000 2.459 298 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 298 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 298 G C 1.772 176.794 174.900 0.204 0.000 1.183 298 G CA 1.054 46.108 45.100 -0.076 0.000 0.776 298 G HN 0.132 nan 8.290 nan 0.000 0.552 299 V N 1.797 121.878 119.914 0.279 0.000 2.295 299 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 299 V C 3.351 179.520 176.094 0.124 0.000 1.049 299 V CA 2.547 64.985 62.300 0.231 0.000 1.024 299 V CB -1.095 30.725 31.823 -0.006 0.000 0.648 299 V HN 0.652 nan 8.190 nan 0.000 0.447 300 T N -1.420 113.168 114.554 0.056 0.000 2.746 300 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 300 T C 1.758 176.456 174.700 -0.002 0.000 1.039 300 T CA 1.649 63.764 62.100 0.025 0.000 1.142 300 T CB -0.377 68.546 68.868 0.091 0.000 0.866 300 T HN 0.614 nan 8.240 nan 0.000 0.444 301 E N -0.164 120.041 120.200 0.008 0.000 2.058 301 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 301 E C 2.070 178.767 176.600 0.162 0.000 0.997 301 E CA 1.031 57.437 56.400 0.011 0.000 0.801 301 E CB -0.291 29.311 29.700 -0.165 0.000 0.746 301 E HN 0.538 nan 8.360 nan 0.000 0.450 302 Y N 0.931 121.281 120.300 0.085 0.000 2.128 302 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 302 Y C 2.142 178.105 175.900 0.106 0.000 1.154 302 Y CA 1.466 59.700 58.100 0.224 0.000 1.149 302 Y CB -0.392 38.276 38.460 0.348 0.000 0.976 302 Y HN 0.110 nan 8.280 nan 0.000 0.505 303 M N -0.254 119.267 119.600 -0.133 0.000 2.108 303 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 303 M C 2.471 178.352 176.300 -0.698 0.000 1.066 303 M CA 1.653 56.576 55.300 -0.629 0.000 1.107 303 M CB -1.810 30.136 32.600 -1.089 0.000 1.356 303 M HN 0.367 nan 8.290 nan 0.000 0.406 304 A N -1.081 121.478 122.820 -0.434 0.000 1.877 304 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 304 A C 2.073 179.700 177.584 0.072 0.000 1.186 304 A CA 1.626 53.632 52.037 -0.052 0.000 0.620 304 A CB -1.369 17.699 19.000 0.113 0.000 0.822 304 A HN 0.689 nan 8.150 nan 0.000 0.443 305 W N 0.488 121.786 121.300 -0.002 0.000 2.363 305 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 305 W C 1.497 178.037 176.519 0.035 0.000 1.212 305 W CA 1.600 58.983 57.345 0.065 0.000 1.260 305 W CB -0.161 29.398 29.460 0.166 0.000 1.131 305 W HN 0.240 nan 8.180 nan 0.000 0.530 306 L N 0.843 122.136 121.223 0.117 0.000 2.465 306 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 306 L C 0.449 177.205 176.870 -0.190 0.000 1.145 306 L CA 0.615 55.399 54.840 -0.094 0.000 0.834 306 L CB -0.757 41.227 42.059 -0.124 0.000 0.944 306 L HN 0.003 nan 8.230 nan 0.000 0.451 307 N N 0.000 118.608 118.700 -0.154 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 307 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667