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 3mmu_1_D DATA FIRST_RESID 3 DATA SEQUENCE VDPFERNKIL GRGINIGNAL EAPNEGDWGV VIKDEFFDII KEAGFSHVRI DATA SEQUENCE PIRWSTHAYA FPPYKIMDRF FKRVDEVING ALKRGLAVVI NIHHYEELMN DATA SEQUENCE DPEEHKERFL ALWKQIADRY KDYPETLFFE ILNEPHGNLT PEKWNELLEE DATA SEQUENCE ALKVIRSIDK KHTIIIGTAE WGGISALEKL SVPKWEKNSI VTIHYYNPFE DATA SEQUENCE FTHQGAEWVE GSEKWLGRKW GSPDDQKHLI EEFNFIEEWS KKNKRPIYIG DATA SEQUENCE EFGAYRKADL ESRIKWTSFV VREMEKRRWS WAYWEFCSGF GVYDTLRKTW DATA SEQUENCE NKDLLEALI 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 3 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 4 D N 7.892 128.307 120.400 0.026 0.000 2.396 4 D HA 0.520 5.160 4.640 -0.001 0.000 0.225 4 D C -1.432 174.912 176.300 0.074 0.000 1.121 4 D CA -2.040 52.006 54.000 0.075 0.000 0.853 4 D CB 2.339 43.198 40.800 0.097 0.000 1.043 4 D HN 0.445 nan 8.370 nan 0.000 0.500 5 P HA -0.121 nan 4.420 nan 0.000 0.220 5 P C 1.385 178.633 177.300 -0.088 0.000 1.148 5 P CA 0.745 63.815 63.100 -0.050 0.000 0.803 5 P CB 0.103 31.716 31.700 -0.145 0.000 0.782 6 F N 0.621 120.594 119.950 0.040 0.000 2.206 6 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 6 F C 2.573 178.401 175.800 0.046 0.000 1.090 6 F CA 1.070 59.099 58.000 0.047 0.000 1.323 6 F CB -0.610 38.415 39.000 0.041 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.188 120.512 120.200 0.207 0.000 2.106 7 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 7 E C 2.369 179.030 176.600 0.101 0.000 0.984 7 E CA 0.649 57.124 56.400 0.125 0.000 0.806 7 E CB -0.156 29.596 29.700 0.086 0.000 0.750 7 E HN 0.263 nan 8.360 nan 0.000 0.458 8 R N 0.682 121.240 120.500 0.097 0.000 2.092 8 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 8 R C 1.965 178.371 176.300 0.177 0.000 1.119 8 R CA 0.842 57.032 56.100 0.150 0.000 0.970 8 R CB -0.670 29.707 30.300 0.128 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.290 120.031 118.700 0.069 0.000 2.244 9 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 9 N C 1.620 177.129 175.510 -0.003 0.000 1.016 9 N CA 1.203 54.236 53.050 -0.029 0.000 0.866 9 N CB 0.006 38.474 38.487 -0.031 0.000 0.980 9 N HN 0.177 nan 8.380 nan 0.000 0.430 10 K N 0.325 120.763 120.400 0.064 0.000 2.057 10 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 10 K C 1.912 178.531 176.600 0.032 0.000 1.050 10 K CA 0.980 57.302 56.287 0.060 0.000 0.935 10 K CB -0.174 32.374 32.500 0.079 0.000 0.715 10 K HN 0.186 nan 8.250 nan 0.000 0.439 11 I N 1.359 121.961 120.570 0.054 0.000 2.208 11 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 11 I C 2.362 178.495 176.117 0.026 0.000 1.097 11 I CA 0.588 61.930 61.300 0.069 0.000 1.363 11 I CB -0.227 37.849 38.000 0.127 0.000 1.051 11 I HN 0.228 nan 8.210 nan 0.000 0.413 12 L N 0.729 121.896 121.223 -0.093 0.000 1.970 12 L HA -0.029 4.311 4.340 -0.001 0.000 0.212 12 L C 1.621 178.381 176.870 -0.182 0.000 1.071 12 L CA 2.108 56.696 54.840 -0.419 0.000 0.751 12 L CB -1.329 40.183 42.059 -0.912 0.000 0.889 12 L HN 0.447 nan 8.230 nan 0.000 0.432 13 G N -0.699 108.029 108.800 -0.120 0.000 2.582 13 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.288 13 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.288 13 G C 0.105 174.921 174.900 -0.140 0.000 1.247 13 G CA 0.466 45.521 45.100 -0.074 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.636 120.941 120.500 -0.324 0.000 2.357 14 R HA 0.563 4.903 4.340 -0.001 0.000 0.296 14 R C 0.634 176.681 176.300 -0.422 0.000 1.052 14 R CA 0.372 55.953 56.100 -0.866 0.000 0.988 14 R CB 1.154 30.913 30.300 -0.901 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.521 110.022 108.800 -0.498 0.000 2.721 15 G HA2 0.648 4.608 3.960 -0.001 0.000 0.296 15 G HA3 0.648 4.608 3.960 -0.001 0.000 0.296 15 G C -1.691 173.111 174.900 -0.164 0.000 1.383 15 G CA -0.562 44.190 45.100 -0.581 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.024 120.332 120.570 -0.356 0.000 2.692 16 I HA 0.359 4.529 4.170 -0.001 0.000 0.293 16 I C -1.024 175.034 176.117 -0.098 0.000 1.200 16 I CA -1.017 60.166 61.300 -0.196 0.000 1.036 16 I CB 2.169 39.847 38.000 -0.537 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.484 126.171 118.700 -0.022 0.000 2.497 17 N HA 0.355 5.094 4.740 -0.001 0.000 0.271 17 N C -0.721 174.672 175.510 -0.194 0.000 1.142 17 N CA 0.116 53.123 53.050 -0.071 0.000 0.965 17 N CB 1.380 39.802 38.487 -0.109 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.053 122.542 120.570 -0.135 0.000 2.317 18 I HA 0.217 4.386 4.170 -0.001 0.000 0.286 18 I C 1.156 177.182 176.117 -0.152 0.000 1.119 18 I CA -0.471 60.754 61.300 -0.125 0.000 1.228 18 I CB 0.485 38.444 38.000 -0.068 0.000 1.476 18 I HN 0.381 nan 8.210 nan 0.000 0.514 19 G N 2.735 111.322 108.800 -0.356 0.000 2.557 19 G HA2 0.213 4.173 3.960 -0.001 0.000 0.302 19 G HA3 0.213 4.173 3.960 -0.001 0.000 0.302 19 G C 0.477 175.334 174.900 -0.072 0.000 1.311 19 G CA -0.482 44.416 45.100 -0.337 0.000 1.030 19 G HN 0.637 nan 8.290 nan 0.000 0.509 20 N N -1.527 117.273 118.700 0.167 0.000 2.696 20 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 20 N C 0.677 176.312 175.510 0.208 0.000 1.090 20 N CA 1.033 54.274 53.050 0.319 0.000 0.716 20 N CB -0.954 37.673 38.487 0.234 0.000 1.020 20 N HN 0.826 nan 8.380 nan 0.000 0.548 21 A N -0.261 122.629 122.820 0.117 0.000 2.185 21 A HA 0.440 4.760 4.320 -0.001 0.000 0.208 21 A C 1.665 179.245 177.584 -0.007 0.000 2.237 21 A CA -0.063 52.007 52.037 0.054 0.000 1.587 21 A CB -0.352 18.678 19.000 0.050 0.000 1.091 21 A HN 0.079 nan 8.150 nan 0.000 0.449 22 L N 1.215 122.428 121.223 -0.017 0.000 2.552 22 L HA 0.004 4.344 4.340 -0.001 0.000 0.227 22 L C 2.034 178.881 176.870 -0.038 0.000 1.146 22 L CA 1.069 55.892 54.840 -0.029 0.000 0.858 22 L CB -0.014 42.003 42.059 -0.071 0.000 0.969 22 L HN 0.754 nan 8.230 nan 0.000 0.451 23 E N 0.565 120.741 120.200 -0.040 0.000 2.474 23 E HA 0.100 4.449 4.350 -0.001 0.000 0.195 23 E C 0.727 177.202 176.600 -0.209 0.000 1.039 23 E CA 0.086 56.498 56.400 0.019 0.000 0.881 23 E CB 0.235 29.993 29.700 0.097 0.000 0.970 23 E HN 0.233 nan 8.360 nan 0.000 0.486 24 A N 2.288 124.773 122.820 -0.557 0.000 2.310 24 A HA 0.335 4.654 4.320 -0.001 0.000 0.260 24 A C -1.486 175.645 177.584 -0.755 0.000 1.112 24 A CA -1.022 50.207 52.037 -1.347 0.000 0.804 24 A CB -0.020 18.280 19.000 -1.166 0.000 1.081 24 A HN -0.038 nan 8.150 nan 0.000 0.499 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 0.035 177.140 177.300 -0.326 0.000 1.153 25 P CA 1.341 64.188 63.100 -0.421 0.000 0.858 25 P CB 0.106 31.626 31.700 -0.300 0.000 0.789 26 N N -1.260 117.299 118.700 -0.235 0.000 2.262 26 N HA 0.102 4.841 4.740 -0.001 0.000 0.295 26 N C -0.775 174.684 175.510 -0.085 0.000 1.161 26 N CA -0.626 52.388 53.050 -0.061 0.000 0.767 26 N CB 1.687 40.156 38.487 -0.030 0.000 1.499 26 N HN -0.044 nan 8.380 nan 0.000 0.476 27 E N 0.073 120.263 120.200 -0.016 0.000 2.493 27 E HA 0.170 4.519 4.350 -0.001 0.000 0.255 27 E C 0.758 177.346 176.600 -0.019 0.000 0.999 27 E CA 0.909 57.294 56.400 -0.024 0.000 0.934 27 E CB 0.011 29.704 29.700 -0.011 0.000 0.940 27 E HN 0.828 nan 8.360 nan 0.000 0.473 28 G N 4.665 113.461 108.800 -0.005 0.000 2.232 28 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.226 28 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.226 28 G C 0.726 175.653 174.900 0.046 0.000 0.996 28 G CA 0.225 45.341 45.100 0.026 0.000 0.626 28 G HN 0.655 nan 8.290 nan 0.000 0.509 29 D N -0.325 120.074 120.400 -0.003 0.000 2.182 29 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 29 D C 1.387 177.857 176.300 0.283 0.000 0.986 29 D CA 1.094 55.119 54.000 0.040 0.000 0.847 29 D CB -0.102 40.621 40.800 -0.128 0.000 0.942 29 D HN 0.612 nan 8.370 nan 0.000 0.467 30 W N -0.202 121.103 121.300 0.010 0.000 3.102 30 W HA 0.471 5.131 4.660 -0.000 0.000 0.401 30 W C 1.386 177.911 176.519 0.009 0.000 1.070 30 W CA 0.119 57.468 57.345 0.007 0.000 1.921 30 W CB -0.018 29.450 29.460 0.013 0.000 1.118 30 W HN 0.090 nan 8.180 nan 0.000 0.647 31 G N -0.479 108.443 108.800 0.203 0.000 2.238 31 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 31 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 31 G C -0.341 174.621 174.900 0.103 0.000 0.996 31 G CA -0.078 45.096 45.100 0.122 0.000 0.632 31 G HN -0.021 nan 8.290 nan 0.000 0.503 32 V N 1.310 121.295 119.914 0.119 0.000 2.487 32 V HA 0.702 4.821 4.120 -0.001 0.000 0.298 32 V C 0.048 176.202 176.094 0.100 0.000 1.028 32 V CA -0.811 61.565 62.300 0.127 0.000 0.860 32 V CB 1.951 33.856 31.823 0.138 0.000 0.991 32 V HN 0.296 nan 8.190 nan 0.000 0.427 33 V N 5.845 125.810 119.914 0.086 0.000 2.417 33 V HA 0.450 4.570 4.120 -0.001 0.000 0.291 33 V C 0.104 176.171 176.094 -0.046 0.000 1.024 33 V CA -0.556 61.750 62.300 0.009 0.000 0.861 33 V CB 1.906 33.711 31.823 -0.029 0.000 0.985 33 V HN 0.710 nan 8.190 nan 0.000 0.436 34 I N 5.916 126.437 120.570 -0.082 0.000 2.471 34 I HA 0.127 4.297 4.170 -0.001 0.000 0.294 34 I C 0.495 176.288 176.117 -0.539 0.000 1.123 34 I CA -0.100 61.071 61.300 -0.215 0.000 1.336 34 I CB -0.029 37.925 38.000 -0.076 0.000 1.430 34 I HN 0.417 nan 8.210 nan 0.000 0.533 35 K N 4.728 124.387 120.400 -1.235 0.000 2.298 35 K HA 0.028 4.348 4.320 -0.001 0.000 0.280 35 K C 0.733 176.865 176.600 -0.780 0.000 1.032 35 K CA -0.079 55.617 56.287 -0.985 0.000 0.958 35 K CB 0.960 32.802 32.500 -1.097 0.000 0.978 35 K HN 0.457 nan 8.250 nan 0.000 0.472 36 D N 2.151 122.350 120.400 -0.335 0.000 2.158 36 D HA -0.216 4.424 4.640 -0.001 0.000 0.197 36 D C 1.421 177.676 176.300 -0.076 0.000 0.995 36 D CA 1.531 55.490 54.000 -0.069 0.000 0.846 36 D CB 0.293 41.114 40.800 0.036 0.000 0.941 36 D HN 0.707 nan 8.370 nan 0.000 0.456 37 E N -1.257 118.858 120.200 -0.141 0.000 2.171 37 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 37 E C 1.654 178.267 176.600 0.022 0.000 0.997 37 E CA 0.734 57.115 56.400 -0.032 0.000 0.810 37 E CB -0.169 29.522 29.700 -0.016 0.000 0.738 37 E HN 0.321 nan 8.360 nan 0.000 0.467 38 F N -0.017 119.725 119.950 -0.346 0.000 2.154 38 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 38 F C 1.931 177.408 175.800 -0.539 0.000 1.087 38 F CA 0.883 58.546 58.000 -0.562 0.000 1.274 38 F CB -1.067 37.410 39.000 -0.872 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.372 120.337 119.950 0.024 0.000 2.234 39 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 39 F C 2.231 178.042 175.800 0.018 0.000 1.087 39 F CA 0.828 58.818 58.000 -0.017 0.000 1.340 39 F CB -1.045 37.949 39.000 -0.011 0.000 1.031 39 F HN -0.034 nan 8.300 nan 0.000 0.500 40 D N 0.488 120.999 120.400 0.186 0.000 2.097 40 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 40 D C 2.482 178.869 176.300 0.145 0.000 0.984 40 D CA 1.309 55.397 54.000 0.146 0.000 0.826 40 D CB -0.417 40.456 40.800 0.121 0.000 0.973 40 D HN 0.256 nan 8.370 nan 0.000 0.460 41 I N 0.916 121.558 120.570 0.120 0.000 2.163 41 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 41 I C 2.466 178.765 176.117 0.304 0.000 1.085 41 I CA 0.894 62.290 61.300 0.161 0.000 1.347 41 I CB -0.143 37.826 38.000 -0.053 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.268 120.941 120.570 0.171 0.000 2.286 42 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 42 I C 2.526 178.830 176.117 0.310 0.000 1.104 42 I CA 1.007 62.465 61.300 0.262 0.000 1.397 42 I CB -0.222 37.742 38.000 -0.060 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.458 121.983 120.400 0.208 0.000 2.057 43 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 43 K C 1.853 178.529 176.600 0.126 0.000 1.050 43 K CA 1.588 57.971 56.287 0.162 0.000 0.935 43 K CB -0.178 32.399 32.500 0.130 0.000 0.715 43 K HN 0.277 nan 8.250 nan 0.000 0.439 44 E N -0.678 119.605 120.200 0.139 0.000 2.204 44 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 44 E C 1.519 178.149 176.600 0.049 0.000 0.990 44 E CA 0.948 57.409 56.400 0.103 0.000 0.821 44 E CB -0.078 29.705 29.700 0.137 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.052 122.803 122.820 0.058 0.000 2.208 45 A HA 0.219 4.539 4.320 -0.001 0.000 0.209 45 A C 1.732 179.140 177.584 -0.293 0.000 1.161 45 A CA 0.942 52.873 52.037 -0.178 0.000 0.782 45 A CB -0.006 18.775 19.000 -0.365 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.302 106.402 108.800 -0.161 0.000 2.184 46 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.206 46 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.206 46 G C -0.034 174.710 174.900 -0.260 0.000 0.995 46 G CA -0.172 44.794 45.100 -0.223 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.186 121.099 119.950 -0.061 0.000 2.459 47 F HA 0.550 5.077 4.527 -0.000 0.000 0.346 47 F C 1.701 177.464 175.800 -0.062 0.000 1.128 47 F CA 0.742 58.692 58.000 -0.082 0.000 1.268 47 F CB 1.689 40.650 39.000 -0.065 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.696 116.459 115.700 0.105 0.000 2.470 48 S HA -0.009 4.461 4.470 -0.001 0.000 0.222 48 S C 0.046 174.742 174.600 0.160 0.000 1.024 48 S CA 0.252 58.508 58.200 0.093 0.000 0.931 48 S CB -0.309 62.925 63.200 0.055 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.740 118.367 119.070 0.062 0.000 2.990 49 H HA 0.609 5.164 4.556 -0.000 0.000 0.343 49 H C -1.322 174.042 175.328 0.060 0.000 1.270 49 H CA -0.597 55.476 56.048 0.041 0.000 1.118 49 H CB 1.299 31.040 29.762 -0.035 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.155 119.839 119.914 0.133 0.000 2.680 50 V HA 0.632 4.752 4.120 -0.001 0.000 0.309 50 V C 0.044 176.310 176.094 0.287 0.000 1.052 50 V CA -1.127 61.225 62.300 0.085 0.000 0.908 50 V CB 1.806 33.710 31.823 0.133 0.000 1.001 50 V HN 0.901 nan 8.190 nan 0.000 0.431 51 R N 4.128 124.778 120.500 0.249 0.000 2.294 51 R HA 0.645 4.984 4.340 -0.001 0.000 0.319 51 R C -1.158 175.264 176.300 0.202 0.000 0.984 51 R CA -0.740 55.548 56.100 0.314 0.000 0.861 51 R CB 1.231 31.778 30.300 0.412 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.965 127.655 120.570 0.200 0.000 2.388 52 I HA 0.314 4.484 4.170 -0.001 0.000 0.281 52 I C -2.288 173.901 176.117 0.120 0.000 1.046 52 I CA -3.022 58.355 61.300 0.129 0.000 1.187 52 I CB 1.063 39.130 38.000 0.112 0.000 1.351 52 I HN 0.433 nan 8.210 nan 0.000 0.472 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.438 176.840 177.300 -0.037 0.000 1.209 53 P CA 0.325 63.380 63.100 -0.074 0.000 0.763 53 P CB 0.606 32.062 31.700 -0.407 0.000 0.816 54 I N 3.201 123.799 120.570 0.046 0.000 2.499 54 I HA 0.379 4.549 4.170 -0.001 0.000 0.288 54 I C 0.504 176.593 176.117 -0.047 0.000 1.048 54 I CA -0.821 60.426 61.300 -0.088 0.000 1.062 54 I CB 2.510 40.325 38.000 -0.308 0.000 1.238 54 I HN 0.091 nan 8.210 nan 0.000 0.426 55 R N 4.832 125.281 120.500 -0.085 0.000 2.391 55 R HA 0.225 4.565 4.340 -0.001 0.000 0.310 55 R C -0.155 176.029 176.300 -0.194 0.000 1.174 55 R CA -0.181 55.885 56.100 -0.058 0.000 1.118 55 R CB 0.324 30.578 30.300 -0.077 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.098 122.348 121.300 -0.084 0.000 2.518 56 W HA -0.111 4.548 4.660 -0.000 0.000 0.273 56 W C 2.260 178.550 176.519 -0.381 0.000 1.247 56 W CA 0.952 58.181 57.345 -0.193 0.000 1.288 56 W CB 0.106 29.434 29.460 -0.220 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.568 114.967 115.700 -0.275 0.000 2.419 57 S HA -0.178 4.291 4.470 -0.001 0.000 0.233 57 S C 1.519 175.850 174.600 -0.448 0.000 1.016 57 S CA 1.606 59.485 58.200 -0.535 0.000 0.974 57 S CB -1.258 61.369 63.200 -0.954 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.828 112.398 114.554 -0.547 0.000 3.163 58 T HA 0.231 4.580 4.350 -0.001 0.000 0.252 58 T C 0.398 174.491 174.700 -1.012 0.000 1.056 58 T CA -0.199 61.478 62.100 -0.706 0.000 0.947 58 T CB -0.304 68.120 68.868 -0.740 0.000 1.016 58 T HN 0.566 nan 8.240 nan 0.000 0.554 59 H N 0.415 119.180 119.070 -0.509 0.000 2.777 59 H HA 0.694 5.249 4.556 -0.001 0.000 0.244 59 H C 0.007 175.107 175.328 -0.380 0.000 1.185 59 H CA -0.404 55.309 56.048 -0.558 0.000 0.945 59 H CB 0.553 29.659 29.762 -1.093 0.000 1.994 59 H HN 0.518 nan 8.280 nan 0.000 0.638 60 A N 0.297 122.955 122.820 -0.269 0.000 2.539 60 A HA 0.529 4.849 4.320 -0.001 0.000 0.296 60 A C -1.260 176.199 177.584 -0.209 0.000 1.073 60 A CA -0.702 51.207 52.037 -0.213 0.000 0.700 60 A CB 1.299 20.245 19.000 -0.089 0.000 1.296 60 A HN 0.169 nan 8.150 nan 0.000 0.405 61 Y N 0.671 120.990 120.300 0.032 0.000 2.578 61 Y HA 0.226 4.776 4.550 -0.000 0.000 0.339 61 Y C 1.680 177.609 175.900 0.049 0.000 1.231 61 Y CA 0.897 59.018 58.100 0.036 0.000 1.461 61 Y CB 0.904 39.397 38.460 0.055 0.000 1.323 61 Y HN 0.805 nan 8.280 nan 0.000 0.590 62 A N 3.003 125.881 122.820 0.096 0.000 2.016 62 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 62 A C -0.061 177.347 177.584 -0.293 0.000 1.162 62 A CA 0.830 52.744 52.037 -0.206 0.000 0.662 62 A CB -0.272 18.386 19.000 -0.570 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.220 118.798 119.950 0.112 0.000 2.556 63 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 63 F C -2.452 172.934 175.800 -0.689 0.000 1.059 63 F CA -3.119 54.779 58.000 -0.170 0.000 0.953 63 F CB 0.716 39.655 39.000 -0.102 0.000 1.227 63 F HN -0.231 nan 8.300 nan 0.000 0.478 64 P HA -0.001 nan 4.420 nan 0.000 0.264 64 P C -1.930 175.163 177.300 -0.344 0.000 1.183 64 P CA -0.562 61.998 63.100 -0.900 0.000 0.763 64 P CB -0.016 31.425 31.700 -0.431 0.000 0.807 65 P HA 0.076 nan 4.420 nan 0.000 0.256 65 P C -0.697 176.625 177.300 0.037 0.000 1.384 65 P CA -0.326 62.703 63.100 -0.119 0.000 0.879 65 P CB -0.213 31.483 31.700 -0.007 0.000 1.403 66 Y N -1.643 118.737 120.300 0.134 0.000 3.168 66 Y HA -0.250 4.299 4.550 -0.000 0.000 0.207 66 Y C 0.711 176.691 175.900 0.133 0.000 1.280 66 Y CA 0.143 58.322 58.100 0.133 0.000 1.235 66 Y CB -2.755 35.754 38.460 0.080 0.000 1.370 66 Y HN 0.136 nan 8.280 nan 0.000 0.537 67 K N 1.250 121.853 120.400 0.337 0.000 2.379 67 K HA 0.341 4.660 4.320 -0.001 0.000 0.284 67 K C 0.286 176.991 176.600 0.175 0.000 1.044 67 K CA -0.313 56.147 56.287 0.288 0.000 0.974 67 K CB 0.357 33.068 32.500 0.351 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.010 125.631 120.570 0.084 0.000 2.588 68 I HA -0.025 4.145 4.170 -0.001 0.000 0.283 68 I C 0.737 176.873 176.117 0.031 0.000 1.119 68 I CA 0.027 61.301 61.300 -0.044 0.000 1.419 68 I CB 0.736 38.541 38.000 -0.326 0.000 1.394 68 I HN 0.576 nan 8.210 nan 0.000 0.562 69 M N 5.635 125.219 119.600 -0.026 0.000 2.252 69 M HA -0.045 4.435 4.480 -0.001 0.000 0.348 69 M C 1.160 177.556 176.300 0.161 0.000 1.334 69 M CA 0.244 55.563 55.300 0.032 0.000 1.071 69 M CB 0.279 32.854 32.600 -0.042 0.000 1.763 69 M HN 0.518 nan 8.290 nan 0.000 0.452 70 D N 2.000 122.513 120.400 0.188 0.000 2.116 70 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 70 D C 1.751 178.165 176.300 0.191 0.000 0.998 70 D CA 1.470 55.603 54.000 0.222 0.000 0.836 70 D CB -0.215 40.678 40.800 0.156 0.000 0.951 70 D HN 0.608 nan 8.370 nan 0.000 0.449 71 R N -0.441 120.140 120.500 0.135 0.000 2.105 71 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 71 R C 2.268 178.626 176.300 0.097 0.000 1.135 71 R CA 0.974 57.133 56.100 0.099 0.000 0.967 71 R CB -0.374 29.971 30.300 0.074 0.000 0.861 71 R HN 0.128 nan 8.270 nan 0.000 0.442 72 F N -0.068 119.841 119.950 -0.069 0.000 2.206 72 F HA -0.066 4.461 4.527 -0.001 0.000 0.298 72 F C 1.636 177.400 175.800 -0.060 0.000 1.090 72 F CA 0.898 58.777 58.000 -0.202 0.000 1.323 72 F CB -0.262 38.505 39.000 -0.388 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.248 121.234 119.950 0.061 0.000 2.126 73 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 73 F C 2.335 178.123 175.800 -0.020 0.000 1.096 73 F CA 1.484 59.522 58.000 0.064 0.000 1.255 73 F CB -0.798 38.264 39.000 0.103 0.000 0.997 73 F HN -0.089 nan 8.300 nan 0.000 0.479 74 K N -0.688 119.817 120.400 0.175 0.000 2.097 74 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 74 K C 2.225 178.827 176.600 0.004 0.000 1.050 74 K CA 1.129 57.467 56.287 0.085 0.000 0.938 74 K CB -0.167 32.372 32.500 0.065 0.000 0.718 74 K HN -0.017 nan 8.250 nan 0.000 0.442 75 R N 1.369 121.806 120.500 -0.105 0.000 2.073 75 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 75 R C 1.917 178.078 176.300 -0.232 0.000 1.134 75 R CA 1.378 57.360 56.100 -0.198 0.000 0.952 75 R CB -0.781 29.330 30.300 -0.316 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.298 121.009 119.914 -0.339 0.000 2.343 76 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 76 V C 1.700 177.800 176.094 0.009 0.000 1.051 76 V CA 2.203 64.367 62.300 -0.226 0.000 1.036 76 V CB -0.668 31.022 31.823 -0.222 0.000 0.654 76 V HN 0.312 nan 8.190 nan 0.000 0.451 77 D N -0.053 120.436 120.400 0.148 0.000 2.133 77 D HA -0.243 4.397 4.640 -0.001 0.000 0.192 77 D C 2.184 178.555 176.300 0.118 0.000 1.001 77 D CA 1.850 55.978 54.000 0.214 0.000 0.844 77 D CB -0.237 40.699 40.800 0.226 0.000 0.944 77 D HN 0.610 nan 8.370 nan 0.000 0.447 78 E N 0.075 120.307 120.200 0.054 0.000 2.110 78 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 78 E C 2.026 178.643 176.600 0.029 0.000 0.988 78 E CA 0.730 57.149 56.400 0.032 0.000 0.804 78 E CB 0.184 29.889 29.700 0.008 0.000 0.745 78 E HN 0.059 nan 8.360 nan 0.000 0.458 79 V N 1.107 121.033 119.914 0.019 0.000 2.323 79 V HA -0.244 3.876 4.120 -0.001 0.000 0.244 79 V C 2.345 178.402 176.094 -0.062 0.000 1.041 79 V CA 1.533 63.879 62.300 0.076 0.000 1.025 79 V CB -0.361 31.497 31.823 0.060 0.000 0.656 79 V HN 0.316 nan 8.190 nan 0.000 0.451 80 I N 0.743 121.278 120.570 -0.059 0.000 2.127 80 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 80 I C 2.583 178.636 176.117 -0.106 0.000 1.075 80 I CA 2.167 63.417 61.300 -0.084 0.000 1.334 80 I CB -0.680 37.277 38.000 -0.072 0.000 1.040 80 I HN 0.451 nan 8.210 nan 0.000 0.405 81 N N 1.499 120.188 118.700 -0.018 0.000 2.104 81 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 81 N C 1.942 177.355 175.510 -0.161 0.000 1.024 81 N CA 1.910 54.932 53.050 -0.047 0.000 0.853 81 N CB -0.232 38.262 38.487 0.011 0.000 1.008 81 N HN 0.395 nan 8.380 nan 0.000 0.424 82 G N 0.310 108.979 108.800 -0.219 0.000 2.440 82 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 82 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 82 G C 1.661 176.117 174.900 -0.740 0.000 1.154 82 G CA 1.184 46.105 45.100 -0.299 0.000 0.767 82 G HN 0.557 nan 8.290 nan 0.000 0.552 83 A N 0.456 122.538 122.820 -1.231 0.000 1.872 83 A HA 0.220 4.540 4.320 -0.001 0.000 0.214 83 A C 2.415 179.776 177.584 -0.371 0.000 1.187 83 A CA 0.995 52.389 52.037 -1.072 0.000 0.614 83 A CB -0.400 18.063 19.000 -0.894 0.000 0.826 83 A HN 0.318 nan 8.150 nan 0.000 0.442 84 L N -0.364 120.711 121.223 -0.247 0.000 2.127 84 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 84 L C 2.607 179.425 176.870 -0.087 0.000 1.089 84 L CA 1.838 56.613 54.840 -0.107 0.000 0.757 84 L CB -0.398 41.621 42.059 -0.066 0.000 0.899 84 L HN 0.453 nan 8.230 nan 0.000 0.434 85 K N 0.353 120.686 120.400 -0.111 0.000 2.209 85 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 85 K C 1.856 178.438 176.600 -0.030 0.000 1.048 85 K CA 1.142 57.392 56.287 -0.063 0.000 0.940 85 K CB 0.154 32.620 32.500 -0.056 0.000 0.729 85 K HN 0.091 nan 8.250 nan 0.000 0.451 86 R N -0.915 119.566 120.500 -0.031 0.000 2.310 86 R HA 0.097 4.437 4.340 -0.001 0.000 0.202 86 R C 0.840 177.153 176.300 0.022 0.000 0.933 86 R CA 0.734 56.846 56.100 0.020 0.000 1.054 86 R CB 0.357 30.698 30.300 0.068 0.000 0.985 86 R HN 0.454 nan 8.270 nan 0.000 0.489 87 G N 0.097 108.899 108.800 0.003 0.000 2.143 87 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.249 87 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.249 87 G C -0.089 174.832 174.900 0.035 0.000 0.981 87 G CA -0.102 45.007 45.100 0.016 0.000 0.665 87 G HN 0.218 nan 8.290 nan 0.000 0.528 88 L N 0.712 121.954 121.223 0.031 0.000 2.371 88 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 88 L C 1.213 178.129 176.870 0.077 0.000 1.124 88 L CA -0.214 54.665 54.840 0.065 0.000 0.816 88 L CB 1.182 43.279 42.059 0.065 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.424 126.326 122.820 0.138 0.000 2.366 89 A HA 0.615 4.934 4.320 -0.001 0.000 0.249 89 A C -0.409 177.291 177.584 0.194 0.000 1.084 89 A CA -0.315 51.833 52.037 0.185 0.000 0.794 89 A CB 0.689 19.817 19.000 0.215 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.341 121.385 119.914 0.218 0.000 2.638 90 V HA 0.400 4.519 4.120 -0.001 0.000 0.306 90 V C -0.628 175.616 176.094 0.251 0.000 1.052 90 V CA -0.545 61.871 62.300 0.192 0.000 0.885 90 V CB 1.700 33.583 31.823 0.100 0.000 0.999 90 V HN 0.638 nan 8.190 nan 0.000 0.424 91 V N 6.180 126.233 119.914 0.232 0.000 2.347 91 V HA 0.537 4.657 4.120 -0.001 0.000 0.280 91 V C -0.031 176.244 176.094 0.302 0.000 1.021 91 V CA -0.394 62.065 62.300 0.265 0.000 0.847 91 V CB 1.342 33.300 31.823 0.224 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.188 123.970 120.570 0.353 0.000 2.607 92 I HA 0.843 5.013 4.170 -0.001 0.000 0.305 92 I C -0.291 176.124 176.117 0.498 0.000 0.995 92 I CA -0.435 61.084 61.300 0.365 0.000 1.148 92 I CB 2.106 40.288 38.000 0.302 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.599 123.592 118.700 0.489 0.000 3.157 93 N HA 0.571 5.310 4.740 -0.001 0.000 0.291 93 N C -1.435 174.412 175.510 0.563 0.000 1.515 93 N CA -0.914 52.483 53.050 0.579 0.000 0.807 93 N CB 1.336 40.146 38.487 0.538 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N -0.240 120.673 120.570 0.572 0.000 2.378 94 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 94 I C -0.885 175.513 176.117 0.468 0.000 0.992 94 I CA -0.540 61.086 61.300 0.544 0.000 1.154 94 I CB 1.128 39.445 38.000 0.528 0.000 1.315 94 I HN 0.643 nan 8.210 nan 0.000 0.448 95 H N 4.732 123.954 119.070 0.253 0.000 2.894 95 H HA 0.353 4.909 4.556 -0.001 0.000 0.367 95 H C -0.467 174.914 175.328 0.090 0.000 1.144 95 H CA -0.269 55.839 56.048 0.100 0.000 1.180 95 H CB 0.955 30.761 29.762 0.072 0.000 1.758 95 H HN 0.567 nan 8.280 nan 0.000 0.541 96 H N 2.502 121.628 119.070 0.094 0.000 2.713 96 H HA -0.263 4.293 4.556 -0.001 0.000 0.311 96 H C -0.846 174.568 175.328 0.142 0.000 1.175 96 H CA 0.760 56.896 56.048 0.146 0.000 1.143 96 H CB -1.554 28.345 29.762 0.229 0.000 1.434 96 H HN 0.403 nan 8.280 nan 0.000 0.418 97 Y N 2.592 122.930 120.300 0.063 0.000 2.636 97 Y HA 0.113 4.663 4.550 -0.001 0.000 0.341 97 Y C 1.233 177.065 175.900 -0.113 0.000 1.169 97 Y CA -0.818 57.271 58.100 -0.017 0.000 1.498 97 Y CB 0.163 38.622 38.460 -0.001 0.000 1.362 97 Y HN 0.168 nan 8.280 nan 0.000 0.494 98 E N 2.590 122.905 120.200 0.193 0.000 2.072 98 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 98 E C 1.316 177.847 176.600 -0.115 0.000 0.985 98 E CA 1.293 57.712 56.400 0.032 0.000 0.801 98 E CB 0.241 29.977 29.700 0.059 0.000 0.750 98 E HN 0.685 nan 8.360 nan 0.000 0.452 99 E N 0.901 121.007 120.200 -0.157 0.000 2.150 99 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 99 E C 1.957 178.171 176.600 -0.644 0.000 0.985 99 E CA 0.214 56.366 56.400 -0.414 0.000 0.814 99 E CB -0.218 29.093 29.700 -0.650 0.000 0.752 99 E HN 0.070 nan 8.360 nan 0.000 0.466 100 L N 0.042 120.735 121.223 -0.885 0.000 2.046 100 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 100 L C 1.803 178.354 176.870 -0.530 0.000 1.077 100 L CA 1.613 55.931 54.840 -0.869 0.000 0.747 100 L CB -0.236 41.019 42.059 -1.340 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.612 118.685 119.600 -0.504 0.000 2.159 101 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 101 M C 1.819 177.911 176.300 -0.347 0.000 1.063 101 M CA 1.327 56.316 55.300 -0.519 0.000 1.110 101 M CB -1.544 30.602 32.600 -0.757 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.007 118.556 118.700 -0.253 0.000 2.395 102 N HA -0.049 4.691 4.740 -0.001 0.000 0.175 102 N C 0.114 175.565 175.510 -0.099 0.000 1.029 102 N CA 0.773 53.737 53.050 -0.142 0.000 0.897 102 N CB 0.164 38.597 38.487 -0.089 0.000 0.991 102 N HN 0.261 nan 8.380 nan 0.000 0.441 103 D N -0.690 119.645 120.400 -0.109 0.000 2.945 103 D HA 0.201 4.841 4.640 -0.001 0.000 0.340 103 D C -2.067 174.226 176.300 -0.013 0.000 1.240 103 D CA -1.694 52.299 54.000 -0.011 0.000 0.749 103 D CB 0.807 41.668 40.800 0.102 0.000 1.217 103 D HN -0.057 nan 8.370 nan 0.000 0.514 104 P HA -0.098 nan 4.420 nan 0.000 0.218 104 P C 1.062 178.341 177.300 -0.035 0.000 1.149 104 P CA 0.930 63.969 63.100 -0.102 0.000 0.817 104 P CB 0.661 32.292 31.700 -0.115 0.000 0.785 105 E N 0.230 120.422 120.200 -0.014 0.000 2.077 105 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 105 E C 2.025 178.627 176.600 0.003 0.000 0.989 105 E CA 1.272 57.673 56.400 0.001 0.000 0.800 105 E CB -0.591 29.112 29.700 0.005 0.000 0.746 105 E HN 0.441 nan 8.360 nan 0.000 0.452 106 E N -0.867 119.331 120.200 -0.002 0.000 2.190 106 E HA -0.015 4.334 4.350 -0.001 0.000 0.191 106 E C 1.473 177.988 176.600 -0.140 0.000 0.978 106 E CA 0.328 56.694 56.400 -0.058 0.000 0.839 106 E CB 0.156 29.805 29.700 -0.085 0.000 0.787 106 E HN 0.380 nan 8.360 nan 0.000 0.473 107 H N 0.221 119.252 119.070 -0.064 0.000 2.539 107 H HA 0.068 4.624 4.556 -0.000 0.000 0.269 107 H C 1.825 177.107 175.328 -0.077 0.000 0.980 107 H CA 0.416 56.402 56.048 -0.104 0.000 1.152 107 H CB 0.530 30.128 29.762 -0.273 0.000 1.407 107 H HN 0.060 nan 8.280 nan 0.000 0.564 108 K N 1.319 121.744 120.400 0.042 0.000 2.001 108 K HA -0.171 4.149 4.320 -0.001 0.000 0.214 108 K C 1.742 178.422 176.600 0.134 0.000 1.050 108 K CA 1.482 57.830 56.287 0.102 0.000 0.934 108 K CB 0.293 32.837 32.500 0.074 0.000 0.718 108 K HN 0.064 nan 8.250 nan 0.000 0.443 109 E N 0.546 120.781 120.200 0.058 0.000 2.085 109 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 109 E C 2.130 178.632 176.600 -0.163 0.000 0.994 109 E CA 1.108 57.528 56.400 0.033 0.000 0.801 109 E CB -0.252 29.510 29.700 0.103 0.000 0.743 109 E HN 0.360 nan 8.360 nan 0.000 0.453 110 R N -0.103 120.138 120.500 -0.432 0.000 2.083 110 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 110 R C 2.358 178.558 176.300 -0.166 0.000 1.137 110 R CA 1.545 57.135 56.100 -0.850 0.000 0.951 110 R CB -0.523 29.400 30.300 -0.629 0.000 0.851 110 R HN 0.150 nan 8.270 nan 0.000 0.434 111 F N 1.182 121.146 119.950 0.024 0.000 2.091 111 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 111 F C 1.719 177.600 175.800 0.135 0.000 1.103 111 F CA 1.712 59.820 58.000 0.180 0.000 1.228 111 F CB -0.306 38.805 39.000 0.185 0.000 0.984 111 F HN 0.021 nan 8.300 nan 0.000 0.477 112 L N -0.272 120.979 121.223 0.047 0.000 2.141 112 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 112 L C 2.766 179.618 176.870 -0.031 0.000 1.094 112 L CA 0.987 55.818 54.840 -0.015 0.000 0.763 112 L CB -1.172 40.943 42.059 0.094 0.000 0.908 112 L HN 0.253 nan 8.230 nan 0.000 0.437 113 A N 0.184 122.987 122.820 -0.029 0.000 1.969 113 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 113 A C 2.254 179.800 177.584 -0.064 0.000 1.169 113 A CA 1.198 53.247 52.037 0.019 0.000 0.635 113 A CB -0.533 18.561 19.000 0.156 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.791 118.320 121.223 -0.187 0.000 2.017 114 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 114 L C 2.580 179.140 176.870 -0.517 0.000 1.073 114 L CA 1.393 56.005 54.840 -0.380 0.000 0.745 114 L CB -0.551 41.225 42.059 -0.471 0.000 0.894 114 L HN 0.601 nan 8.230 nan 0.000 0.432 115 W N 0.630 121.663 121.300 -0.445 0.000 2.402 115 W HA -0.176 4.484 4.660 -0.001 0.000 0.286 115 W C 2.745 179.089 176.519 -0.292 0.000 1.221 115 W CA 0.877 57.966 57.345 -0.427 0.000 1.257 115 W CB 0.099 29.281 29.460 -0.463 0.000 1.120 115 W HN 0.066 nan 8.180 nan 0.000 0.551 116 K N 0.440 120.854 120.400 0.023 0.000 2.057 116 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 116 K C 1.891 178.472 176.600 -0.031 0.000 1.049 116 K CA 1.725 58.020 56.287 0.014 0.000 0.931 116 K CB -0.199 32.315 32.500 0.023 0.000 0.714 116 K HN 0.196 nan 8.250 nan 0.000 0.440 117 Q N 0.132 119.892 119.800 -0.066 0.000 2.119 117 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 117 Q C 2.134 178.070 176.000 -0.107 0.000 0.972 117 Q CA 1.436 57.213 55.803 -0.043 0.000 0.847 117 Q CB -0.019 28.750 28.738 0.052 0.000 0.903 117 Q HN 0.352 nan 8.270 nan 0.000 0.433 118 I N 0.622 121.051 120.570 -0.236 0.000 2.163 118 I HA -0.248 3.922 4.170 -0.001 0.000 0.240 118 I C 2.461 178.407 176.117 -0.285 0.000 1.081 118 I CA 0.964 62.062 61.300 -0.337 0.000 1.353 118 I CB -0.451 37.073 38.000 -0.793 0.000 1.054 118 I HN 0.141 nan 8.210 nan 0.000 0.407 119 A N 0.404 123.109 122.820 -0.192 0.000 1.908 119 A HA -0.328 3.992 4.320 -0.001 0.000 0.218 119 A C 1.993 179.563 177.584 -0.024 0.000 1.181 119 A CA 2.515 54.479 52.037 -0.121 0.000 0.627 119 A CB -0.821 18.198 19.000 0.032 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.445 120 D N -1.057 119.294 120.400 -0.083 0.000 2.144 120 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 120 D C 2.131 178.318 176.300 -0.189 0.000 0.984 120 D CA 1.371 55.318 54.000 -0.088 0.000 0.834 120 D CB -0.143 40.605 40.800 -0.087 0.000 0.955 120 D HN 0.451 nan 8.370 nan 0.000 0.465 121 R N -1.464 118.780 120.500 -0.427 0.000 2.115 121 R HA -0.095 4.245 4.340 -0.001 0.000 0.226 121 R C 0.936 176.859 176.300 -0.628 0.000 1.100 121 R CA 1.012 56.679 56.100 -0.722 0.000 0.980 121 R CB -0.045 29.418 30.300 -1.394 0.000 0.875 121 R HN 0.275 nan 8.270 nan 0.000 0.445 122 Y N 0.400 120.604 120.300 -0.160 0.000 2.507 122 Y HA 0.155 4.704 4.550 -0.000 0.000 0.254 122 Y C 1.343 177.383 175.900 0.234 0.000 1.171 122 Y CA -0.362 57.647 58.100 -0.152 0.000 1.238 122 Y CB 0.265 38.561 38.460 -0.273 0.000 1.148 122 Y HN 0.062 nan 8.280 nan 0.000 0.525 123 K N -0.511 120.100 120.400 0.351 0.000 2.152 123 K HA -0.172 4.148 4.320 -0.001 0.000 0.206 123 K C 0.200 177.063 176.600 0.440 0.000 1.048 123 K CA 2.093 58.635 56.287 0.425 0.000 0.933 123 K CB -0.049 32.594 32.500 0.237 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.490 120.139 120.400 0.382 0.000 2.363 124 D HA 0.079 4.719 4.640 -0.001 0.000 0.214 124 D C -0.431 176.072 176.300 0.339 0.000 1.093 124 D CA -0.079 54.091 54.000 0.282 0.000 0.837 124 D CB 0.023 40.921 40.800 0.163 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.126 121.598 120.300 0.287 0.000 2.357 125 Y HA 0.176 4.725 4.550 -0.001 0.000 0.340 125 Y C -1.586 174.467 175.900 0.255 0.000 1.260 125 Y CA -1.927 56.314 58.100 0.234 0.000 1.425 125 Y CB -0.258 38.327 38.460 0.208 0.000 1.326 125 Y HN -0.128 nan 8.280 nan 0.000 0.580 126 P HA -0.035 nan 4.420 nan 0.000 0.269 126 P C -0.050 177.315 177.300 0.108 0.000 1.211 126 P CA 0.313 63.467 63.100 0.089 0.000 0.781 126 P CB 0.483 32.199 31.700 0.026 0.000 0.877 127 E N -0.207 119.959 120.200 -0.057 0.000 2.516 127 E HA -0.082 4.268 4.350 -0.001 0.000 0.199 127 E C 0.869 177.326 176.600 -0.238 0.000 1.069 127 E CA 0.987 57.272 56.400 -0.192 0.000 0.876 127 E CB -0.636 28.938 29.700 -0.210 0.000 0.843 127 E HN 0.565 nan 8.360 nan 0.000 0.530 128 T N -0.800 113.692 114.554 -0.104 0.000 3.144 128 T HA 0.140 4.490 4.350 -0.001 0.000 0.249 128 T C 0.372 175.080 174.700 0.014 0.000 1.089 128 T CA -0.325 61.755 62.100 -0.033 0.000 0.989 128 T CB -0.046 68.864 68.868 0.071 0.000 0.992 128 T HN -0.052 nan 8.240 nan 0.000 0.540 129 L N 1.664 122.829 121.223 -0.096 0.000 2.275 129 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 129 L C -1.460 175.195 176.870 -0.358 0.000 1.046 129 L CA -1.227 53.568 54.840 -0.075 0.000 0.805 129 L CB 0.386 42.388 42.059 -0.094 0.000 1.193 129 L HN 0.072 nan 8.230 nan 0.000 0.426 130 F N 4.757 124.628 119.950 -0.131 0.000 2.480 130 F HA 0.522 5.048 4.527 -0.000 0.000 0.329 130 F C -0.558 175.304 175.800 0.105 0.000 1.091 130 F CA -0.455 57.465 58.000 -0.134 0.000 0.972 130 F CB 1.378 40.319 39.000 -0.099 0.000 1.150 130 F HN 0.189 nan 8.300 nan 0.000 0.467 131 F N 1.462 121.556 119.950 0.240 0.000 2.334 131 F HA 0.275 4.801 4.527 -0.001 0.000 0.367 131 F C 0.322 176.270 175.800 0.246 0.000 1.115 131 F CA -1.519 56.647 58.000 0.277 0.000 1.116 131 F CB 0.864 39.917 39.000 0.088 0.000 1.230 131 F HN 0.437 nan 8.300 nan 0.000 0.484 132 E N 4.101 124.663 120.200 0.602 0.000 2.115 132 E HA 0.284 4.634 4.350 -0.001 0.000 0.282 132 E C 0.895 177.861 176.600 0.610 0.000 0.987 132 E CA -0.228 56.469 56.400 0.496 0.000 0.797 132 E CB 0.730 30.724 29.700 0.490 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.757 124.571 120.570 0.406 0.000 2.118 133 I HA -0.192 3.977 4.170 -0.001 0.000 0.241 133 I C 0.675 177.336 176.117 0.907 0.000 1.070 133 I CA 1.121 62.702 61.300 0.467 0.000 1.327 133 I CB -0.101 38.108 38.000 0.349 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.016 121.575 121.223 0.613 0.000 2.641 134 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 134 L C -0.750 176.163 176.870 0.070 0.000 0.926 134 L CA -0.479 54.583 54.840 0.371 0.000 0.917 134 L CB 1.299 43.464 42.059 0.176 0.000 1.361 134 L HN -0.023 nan 8.230 nan 0.000 0.417 135 N N 3.527 122.268 118.700 0.069 0.000 2.468 135 N HA 0.166 4.906 4.740 -0.001 0.000 0.265 135 N C -0.597 174.764 175.510 -0.248 0.000 1.199 135 N CA 0.639 53.654 53.050 -0.058 0.000 0.928 135 N CB 0.346 38.714 38.487 -0.198 0.000 1.059 135 N HN 0.649 nan 8.380 nan 0.000 0.467 136 E N 0.430 120.463 120.200 -0.279 0.000 2.202 136 E HA -0.207 4.143 4.350 -0.001 0.000 0.169 136 E C -2.171 174.189 176.600 -0.399 0.000 1.536 136 E CA -0.110 56.117 56.400 -0.289 0.000 0.664 136 E CB -1.199 28.461 29.700 -0.067 0.000 1.064 136 E HN 0.590 nan 8.360 nan 0.000 0.327 137 P HA -0.062 nan 4.420 nan 0.000 0.264 137 P C -0.269 176.659 177.300 -0.620 0.000 1.193 137 P CA 0.908 63.540 63.100 -0.780 0.000 0.763 137 P CB 0.484 31.455 31.700 -1.216 0.000 0.810 138 H N 0.699 119.343 119.070 -0.710 0.000 2.918 138 H HA 0.535 5.091 4.556 -0.000 0.000 0.303 138 H C 0.451 175.454 175.328 -0.542 0.000 1.380 138 H CA -0.503 55.062 56.048 -0.806 0.000 1.134 138 H CB 0.557 29.264 29.762 -1.759 0.000 1.842 138 H HN 0.675 nan 8.280 nan 0.000 0.533 139 G N 0.971 109.630 108.800 -0.235 0.000 2.536 139 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.280 139 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.280 139 G C 0.535 175.358 174.900 -0.129 0.000 1.152 139 G CA 0.619 45.651 45.100 -0.113 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.272 118.887 118.700 -0.141 0.000 2.459 140 N HA 0.024 4.764 4.740 -0.001 0.000 0.181 140 N C 1.222 176.655 175.510 -0.129 0.000 1.046 140 N CA 0.789 53.774 53.050 -0.108 0.000 0.904 140 N CB -0.183 38.252 38.487 -0.088 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.599 123.696 121.223 -0.209 0.000 2.395 141 L HA 0.110 4.449 4.340 -0.001 0.000 0.268 141 L C 0.570 177.357 176.870 -0.139 0.000 1.223 141 L CA -0.182 54.545 54.840 -0.188 0.000 1.093 141 L CB -0.871 41.008 42.059 -0.301 0.000 1.349 141 L HN 0.054 nan 8.230 nan 0.000 0.427 142 T N 1.691 116.211 114.554 -0.058 0.000 2.766 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.295 142 T C -1.564 173.166 174.700 0.048 0.000 1.024 142 T CA -1.268 60.821 62.100 -0.018 0.000 1.018 142 T CB 0.450 69.319 68.868 0.001 0.000 1.002 142 T HN 0.303 nan 8.240 nan 0.000 0.532 143 P HA -0.150 nan 4.420 nan 0.000 0.216 143 P C 1.536 178.917 177.300 0.135 0.000 1.157 143 P CA 1.438 64.616 63.100 0.130 0.000 0.880 143 P CB 0.034 31.788 31.700 0.091 0.000 0.791 144 E N 0.185 120.433 120.200 0.080 0.000 2.051 144 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 144 E C 1.793 178.423 176.600 0.052 0.000 0.991 144 E CA 1.389 57.823 56.400 0.056 0.000 0.799 144 E CB -0.247 29.477 29.700 0.039 0.000 0.748 144 E HN 0.118 nan 8.360 nan 0.000 0.449 145 K N 0.116 120.551 120.400 0.059 0.000 2.147 145 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 145 K C 1.991 178.650 176.600 0.100 0.000 1.049 145 K CA 1.305 57.623 56.287 0.052 0.000 0.936 145 K CB -0.394 32.123 32.500 0.027 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.313 123.571 121.300 -0.070 0.000 2.381 146 W HA -0.198 4.462 4.660 -0.001 0.000 0.301 146 W C 1.151 177.651 176.519 -0.032 0.000 1.205 146 W CA 0.959 58.259 57.345 -0.075 0.000 1.285 146 W CB -0.119 29.286 29.460 -0.091 0.000 1.133 146 W HN 0.108 nan 8.180 nan 0.000 0.521 147 N N 1.007 119.609 118.700 -0.163 0.000 2.149 147 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 147 N C 1.492 176.875 175.510 -0.211 0.000 1.019 147 N CA 2.195 55.091 53.050 -0.256 0.000 0.857 147 N CB -0.705 37.730 38.487 -0.085 0.000 0.997 147 N HN 0.453 nan 8.380 nan 0.000 0.426 148 E N 0.056 120.194 120.200 -0.104 0.000 2.047 148 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 148 E C 1.869 178.429 176.600 -0.067 0.000 0.987 148 E CA 0.501 56.867 56.400 -0.055 0.000 0.799 148 E CB -0.139 29.556 29.700 -0.009 0.000 0.752 148 E HN 0.117 nan 8.360 nan 0.000 0.449 149 L N 2.057 123.237 121.223 -0.072 0.000 2.017 149 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 149 L C 2.214 179.013 176.870 -0.118 0.000 1.073 149 L CA 1.394 56.224 54.840 -0.017 0.000 0.745 149 L CB -0.563 41.544 42.059 0.080 0.000 0.894 149 L HN 0.221 nan 8.230 nan 0.000 0.432 150 L N -1.749 119.171 121.223 -0.507 0.000 2.141 150 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 150 L C 2.152 178.847 176.870 -0.292 0.000 1.094 150 L CA 2.190 56.653 54.840 -0.629 0.000 0.763 150 L CB -1.293 39.966 42.059 -1.333 0.000 0.908 150 L HN 0.514 nan 8.230 nan 0.000 0.437 151 E N 0.583 120.664 120.200 -0.199 0.000 2.072 151 E HA -0.220 4.130 4.350 -0.001 0.000 0.190 151 E C 1.999 178.650 176.600 0.086 0.000 0.982 151 E CA 1.328 57.715 56.400 -0.022 0.000 0.803 151 E CB 0.077 29.805 29.700 0.048 0.000 0.755 151 E HN 0.657 nan 8.360 nan 0.000 0.453 152 E N 0.241 120.468 120.200 0.046 0.000 2.110 152 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 152 E C 2.016 178.656 176.600 0.067 0.000 0.988 152 E CA 0.905 57.348 56.400 0.073 0.000 0.804 152 E CB -0.118 29.628 29.700 0.076 0.000 0.745 152 E HN 0.299 nan 8.360 nan 0.000 0.458 153 A N 1.250 124.098 122.820 0.047 0.000 1.902 153 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 153 A C 2.204 179.743 177.584 -0.073 0.000 1.181 153 A CA 1.098 53.119 52.037 -0.026 0.000 0.623 153 A CB -0.684 18.299 19.000 -0.027 0.000 0.818 153 A HN 0.135 nan 8.150 nan 0.000 0.443 154 L N -0.716 120.491 121.223 -0.026 0.000 2.012 154 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 154 L C 2.646 179.633 176.870 0.196 0.000 1.073 154 L CA 1.926 56.797 54.840 0.051 0.000 0.748 154 L CB -0.432 41.642 42.059 0.024 0.000 0.891 154 L HN 0.373 nan 8.230 nan 0.000 0.431 155 K N -0.596 119.945 120.400 0.236 0.000 2.057 155 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 155 K C 2.023 178.656 176.600 0.055 0.000 1.049 155 K CA 1.258 57.619 56.287 0.123 0.000 0.931 155 K CB -0.261 32.264 32.500 0.042 0.000 0.714 155 K HN 0.096 nan 8.250 nan 0.000 0.440 156 V N 1.792 121.732 119.914 0.044 0.000 2.261 156 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 156 V C 2.191 178.306 176.094 0.035 0.000 1.047 156 V CA 1.707 64.026 62.300 0.032 0.000 1.015 156 V CB -0.367 31.475 31.823 0.032 0.000 0.642 156 V HN 0.263 nan 8.190 nan 0.000 0.446 157 I N -0.666 119.912 120.570 0.015 0.000 2.179 157 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 157 I C 2.682 178.854 176.117 0.091 0.000 1.088 157 I CA 1.269 62.590 61.300 0.035 0.000 1.357 157 I CB -0.439 37.534 38.000 -0.046 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.833 121.390 120.500 0.096 0.000 2.189 158 R HA -0.068 4.272 4.340 -0.001 0.000 0.223 158 R C 2.420 178.763 176.300 0.072 0.000 1.092 158 R CA 1.437 57.603 56.100 0.110 0.000 0.989 158 R CB -1.038 29.364 30.300 0.171 0.000 0.876 158 R HN 0.510 nan 8.270 nan 0.000 0.457 159 S N -0.427 115.302 115.700 0.048 0.000 2.474 159 S HA -0.005 4.465 4.470 -0.001 0.000 0.235 159 S C 1.860 176.483 174.600 0.038 0.000 0.997 159 S CA 0.729 58.944 58.200 0.026 0.000 0.949 159 S CB -0.134 63.073 63.200 0.011 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.099 120.706 120.570 0.062 0.000 3.565 160 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 160 I C -0.025 176.155 176.117 0.104 0.000 1.193 160 I CA 0.177 61.521 61.300 0.072 0.000 1.402 160 I CB 0.446 38.490 38.000 0.073 0.000 1.284 160 I HN 0.189 nan 8.210 nan 0.000 0.454 161 D N 1.194 121.678 120.400 0.140 0.000 2.575 161 D HA 0.226 4.866 4.640 -0.001 0.000 0.250 161 D C -0.247 176.132 176.300 0.132 0.000 1.279 161 D CA -0.205 53.907 54.000 0.186 0.000 0.925 161 D CB 1.492 42.516 40.800 0.373 0.000 1.261 161 D HN -0.020 nan 8.370 nan 0.000 0.567 162 K N 2.890 123.329 120.400 0.065 0.000 2.414 162 K HA 0.109 4.429 4.320 -0.001 0.000 0.204 162 K C 1.220 177.795 176.600 -0.042 0.000 1.026 162 K CA -0.165 56.138 56.287 0.027 0.000 1.108 162 K CB 1.311 33.827 32.500 0.026 0.000 0.855 162 K HN 0.220 nan 8.250 nan 0.000 0.517 163 K N 0.434 120.772 120.400 -0.103 0.000 2.141 163 K HA 0.026 4.346 4.320 -0.001 0.000 0.202 163 K C 0.053 176.419 176.600 -0.390 0.000 1.045 163 K CA 0.631 56.752 56.287 -0.276 0.000 0.971 163 K CB 0.207 32.459 32.500 -0.413 0.000 0.795 163 K HN 0.117 nan 8.250 nan 0.000 0.459 164 H N 0.637 119.573 119.070 -0.224 0.000 2.582 164 H HA 0.132 4.688 4.556 -0.001 0.000 0.345 164 H C -0.631 174.477 175.328 -0.367 0.000 1.104 164 H CA -0.170 55.609 56.048 -0.448 0.000 1.390 164 H CB 1.516 30.752 29.762 -0.877 0.000 1.461 164 H HN -0.003 nan 8.280 nan 0.000 0.551 165 T N 4.087 118.456 114.554 -0.308 0.000 2.870 165 T HA 0.199 4.548 4.350 -0.001 0.000 0.300 165 T C 0.642 175.315 174.700 -0.045 0.000 0.989 165 T CA -0.133 61.873 62.100 -0.157 0.000 1.139 165 T CB 0.108 68.908 68.868 -0.114 0.000 0.920 165 T HN 0.328 nan 8.240 nan 0.000 0.537 166 I N 3.358 123.941 120.570 0.021 0.000 2.437 166 I HA 0.429 4.599 4.170 -0.001 0.000 0.298 166 I C -0.008 176.175 176.117 0.110 0.000 0.984 166 I CA -0.774 60.570 61.300 0.073 0.000 1.214 166 I CB 1.342 39.349 38.000 0.013 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.788 127.463 120.570 0.175 0.000 2.362 167 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 167 I C -0.519 175.726 176.117 0.214 0.000 0.994 167 I CA -0.394 61.024 61.300 0.198 0.000 1.158 167 I CB 1.371 39.529 38.000 0.265 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.626 126.307 120.570 0.185 0.000 2.382 168 I HA 0.435 4.605 4.170 -0.001 0.000 0.286 168 I C 0.717 176.980 176.117 0.243 0.000 1.002 168 I CA -0.370 61.072 61.300 0.238 0.000 1.135 168 I CB 1.661 39.744 38.000 0.137 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.553 112.536 108.800 0.304 0.000 2.557 169 G HA2 0.593 4.553 3.960 -0.001 0.000 0.292 169 G HA3 0.593 4.553 3.960 -0.001 0.000 0.292 169 G C -0.175 174.809 174.900 0.140 0.000 1.237 169 G CA -0.284 44.867 45.100 0.084 0.000 0.978 169 G HN 0.559 nan 8.290 nan 0.000 0.498 170 T N -2.698 111.804 114.554 -0.088 0.000 2.945 170 T HA 0.721 5.071 4.350 -0.001 0.000 0.286 170 T C 0.486 175.020 174.700 -0.277 0.000 1.025 170 T CA 0.029 62.089 62.100 -0.066 0.000 1.039 170 T CB 1.658 70.468 68.868 -0.096 0.000 1.068 170 T HN 0.954 nan 8.240 nan 0.000 0.497 171 A N 0.670 123.372 122.820 -0.196 0.000 2.260 171 A HA 0.531 4.851 4.320 -0.001 0.000 0.278 171 A C 0.473 177.967 177.584 -0.150 0.000 1.269 171 A CA -0.514 51.357 52.037 -0.277 0.000 0.824 171 A CB -0.752 18.190 19.000 -0.097 0.000 1.238 171 A HN 1.072 nan 8.150 nan 0.000 0.507 172 E N -2.338 117.784 120.200 -0.130 0.000 2.297 172 E HA -0.273 4.076 4.350 -0.001 0.000 0.228 172 E C -0.992 175.691 176.600 0.138 0.000 1.213 172 E CA 0.895 57.296 56.400 0.002 0.000 0.712 172 E CB -1.713 28.020 29.700 0.054 0.000 1.202 172 E HN 0.724 nan 8.360 nan 0.000 0.376 173 W N -2.171 119.063 121.300 -0.110 0.000 2.279 173 W HA -0.264 4.396 4.660 -0.000 0.000 0.275 173 W C 1.381 177.802 176.519 -0.162 0.000 1.083 173 W CA 1.183 58.440 57.345 -0.146 0.000 0.504 173 W CB -1.913 27.430 29.460 -0.194 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.848 107.913 108.800 -0.065 0.000 2.147 174 G HA2 0.062 4.022 3.960 -0.001 0.000 0.244 174 G HA3 0.062 4.022 3.960 -0.001 0.000 0.244 174 G C 0.686 175.528 174.900 -0.096 0.000 1.005 174 G CA 0.235 45.217 45.100 -0.196 0.000 0.713 174 G HN 1.120 nan 8.290 nan 0.000 0.515 175 G N -0.506 108.299 108.800 0.009 0.000 2.695 175 G HA2 0.664 4.624 3.960 -0.001 0.000 0.213 175 G HA3 0.664 4.624 3.960 -0.001 0.000 0.213 175 G C 1.411 176.328 174.900 0.027 0.000 1.406 175 G CA -0.092 45.044 45.100 0.061 0.000 1.049 175 G HN 0.948 nan 8.290 nan 0.000 0.573 176 I N -1.566 119.035 120.570 0.052 0.000 3.226 176 I HA 0.045 4.215 4.170 -0.001 0.000 0.277 176 I C 1.950 178.053 176.117 -0.025 0.000 1.243 176 I CA 1.180 62.501 61.300 0.035 0.000 1.459 176 I CB -0.105 37.937 38.000 0.070 0.000 1.093 176 I HN 0.241 nan 8.210 nan 0.000 0.453 177 S N 2.490 118.174 115.700 -0.026 0.000 2.383 177 S HA -0.013 4.457 4.470 -0.001 0.000 0.229 177 S C 1.895 176.497 174.600 0.003 0.000 1.030 177 S CA 1.399 59.581 58.200 -0.029 0.000 1.002 177 S CB -0.342 62.849 63.200 -0.015 0.000 0.829 177 S HN 0.691 nan 8.310 nan 0.000 0.467 178 A N 0.302 123.126 122.820 0.007 0.000 2.465 178 A HA 0.500 4.819 4.320 -0.001 0.000 0.255 178 A C 1.551 179.139 177.584 0.007 0.000 1.274 178 A CA -0.344 51.707 52.037 0.024 0.000 0.920 178 A CB -0.235 18.776 19.000 0.019 0.000 1.033 178 A HN 0.324 nan 8.150 nan 0.000 0.516 179 L N 0.017 121.220 121.223 -0.033 0.000 2.046 179 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 179 L C 1.994 178.758 176.870 -0.176 0.000 1.077 179 L CA 2.538 57.240 54.840 -0.229 0.000 0.747 179 L CB -0.342 41.542 42.059 -0.290 0.000 0.896 179 L HN 0.417 nan 8.230 nan 0.000 0.432 180 E N -0.236 120.029 120.200 0.109 0.000 2.204 180 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 180 E C 2.018 178.761 176.600 0.238 0.000 0.990 180 E CA 1.219 57.779 56.400 0.267 0.000 0.821 180 E CB -0.034 29.860 29.700 0.322 0.000 0.750 180 E HN 0.478 nan 8.360 nan 0.000 0.477 181 K N -0.561 119.933 120.400 0.157 0.000 2.365 181 K HA 0.035 4.355 4.320 -0.001 0.000 0.197 181 K C 0.166 176.857 176.600 0.151 0.000 1.042 181 K CA -0.185 56.186 56.287 0.140 0.000 0.987 181 K CB 0.083 32.648 32.500 0.108 0.000 0.779 181 K HN 0.080 nan 8.250 nan 0.000 0.484 182 L N 1.263 122.583 121.223 0.162 0.000 2.455 182 L HA 0.049 4.389 4.340 -0.001 0.000 0.272 182 L C -0.365 176.642 176.870 0.228 0.000 1.174 182 L CA 0.611 55.555 54.840 0.174 0.000 0.869 182 L CB 1.110 43.231 42.059 0.104 0.000 1.130 182 L HN -0.189 nan 8.230 nan 0.000 0.474 183 S N 4.553 120.313 115.700 0.100 0.000 2.596 183 S HA 0.664 5.134 4.470 -0.001 0.000 0.318 183 S C -1.003 173.571 174.600 -0.043 0.000 1.097 183 S CA -0.695 57.534 58.200 0.049 0.000 1.080 183 S CB 0.830 64.035 63.200 0.009 0.000 0.991 183 S HN 0.446 nan 8.310 nan 0.000 0.471 184 V N 7.199 127.088 119.914 -0.042 0.000 2.370 184 V HA 0.433 4.552 4.120 -0.001 0.000 0.283 184 V C -2.167 173.773 176.094 -0.257 0.000 1.023 184 V CA -1.966 60.240 62.300 -0.156 0.000 0.857 184 V CB 1.036 32.799 31.823 -0.099 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.443 185 P HA 0.081 nan 4.420 nan 0.000 0.262 185 P C 0.817 177.743 177.300 -0.624 0.000 1.182 185 P CA -0.073 62.663 63.100 -0.608 0.000 0.761 185 P CB 0.532 31.500 31.700 -1.221 0.000 0.795 186 K N 2.985 123.193 120.400 -0.321 0.000 2.152 186 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 186 K C 1.817 178.348 176.600 -0.115 0.000 1.048 186 K CA 1.501 57.690 56.287 -0.162 0.000 0.933 186 K CB -0.336 32.145 32.500 -0.032 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.154 123.442 121.300 -0.020 0.000 2.595 187 W HA 0.014 4.674 4.660 -0.000 0.000 0.257 187 W C 0.344 176.852 176.519 -0.019 0.000 1.267 187 W CA -0.294 57.040 57.345 -0.018 0.000 1.300 187 W CB -0.576 28.873 29.460 -0.019 0.000 1.120 187 W HN -0.076 nan 8.180 nan 0.000 0.618 188 E N 2.587 122.535 120.200 -0.421 0.000 2.194 188 E HA 0.116 4.465 4.350 -0.001 0.000 0.284 188 E C 0.275 176.776 176.600 -0.164 0.000 1.035 188 E CA 0.067 56.284 56.400 -0.306 0.000 0.836 188 E CB 0.885 30.209 29.700 -0.627 0.000 1.070 188 E HN 0.100 nan 8.360 nan 0.000 0.401 189 K N 3.623 123.989 120.400 -0.056 0.000 2.483 189 K HA 0.167 4.487 4.320 -0.001 0.000 0.206 189 K C 0.077 176.658 176.600 -0.031 0.000 1.086 189 K CA -0.221 56.046 56.287 -0.034 0.000 1.052 189 K CB 0.472 32.976 32.500 0.007 0.000 0.904 189 K HN 0.215 nan 8.250 nan 0.000 0.557 190 N N 1.374 120.048 118.700 -0.045 0.000 2.679 190 N HA 0.137 4.876 4.740 -0.001 0.000 0.302 190 N C -1.667 173.812 175.510 -0.052 0.000 1.941 190 N CA -0.033 52.990 53.050 -0.046 0.000 0.875 190 N CB 0.748 39.210 38.487 -0.042 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.174 115.834 115.700 -0.067 0.000 2.542 191 S HA 0.624 5.094 4.470 -0.001 0.000 0.293 191 S C -0.477 174.085 174.600 -0.062 0.000 1.089 191 S CA -0.540 57.631 58.200 -0.048 0.000 0.961 191 S CB 1.524 64.686 63.200 -0.064 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.972 122.534 120.570 -0.014 0.000 2.433 192 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 192 I C -0.685 175.456 176.117 0.041 0.000 1.001 192 I CA -0.920 60.362 61.300 -0.030 0.000 1.119 192 I CB 1.849 39.826 38.000 -0.039 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.621 124.558 119.914 0.038 0.000 2.498 193 V HA 0.234 4.354 4.120 -0.001 0.000 0.279 193 V C 0.371 176.480 176.094 0.025 0.000 1.048 193 V CA -0.071 62.262 62.300 0.055 0.000 0.967 193 V CB 1.410 33.279 31.823 0.077 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.211 120.794 114.554 0.048 0.000 2.855 194 T HA 0.748 5.098 4.350 -0.001 0.000 0.281 194 T C -0.697 173.949 174.700 -0.091 0.000 1.007 194 T CA -0.309 61.807 62.100 0.026 0.000 1.009 194 T CB 0.540 69.500 68.868 0.153 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.403 123.912 120.570 -0.101 0.000 2.608 195 I HA 0.395 4.565 4.170 -0.001 0.000 0.295 195 I C -0.341 175.864 176.117 0.148 0.000 1.049 195 I CA -0.969 60.288 61.300 -0.072 0.000 1.063 195 I CB 2.230 40.159 38.000 -0.118 0.000 1.248 195 I HN 0.696 nan 8.210 nan 0.000 0.424 196 H N 4.649 123.755 119.070 0.060 0.000 2.504 196 H HA 0.298 4.854 4.556 -0.001 0.000 0.322 196 H C -1.568 173.889 175.328 0.215 0.000 1.055 196 H CA -0.636 55.486 56.048 0.124 0.000 1.231 196 H CB 1.662 31.531 29.762 0.179 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.557 123.948 120.300 0.151 0.000 2.345 197 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 197 Y C -1.105 174.902 175.900 0.178 0.000 0.959 197 Y CA -0.602 57.638 58.100 0.233 0.000 1.204 197 Y CB 0.436 39.083 38.460 0.311 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.495 122.810 120.300 0.024 0.000 2.719 198 Y HA 0.285 4.835 4.550 -0.001 0.000 0.251 198 Y C -0.037 175.847 175.900 -0.025 0.000 1.159 198 Y CA -0.793 57.387 58.100 0.134 0.000 1.166 198 Y CB 0.131 38.713 38.460 0.204 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.305 120.836 118.700 -0.282 0.000 2.529 199 N HA 0.218 4.957 4.740 -0.001 0.000 0.278 199 N C -2.843 172.846 175.510 0.298 0.000 1.146 199 N CA -1.865 51.122 53.050 -0.105 0.000 0.980 199 N CB 0.677 38.974 38.487 -0.316 0.000 1.124 199 N HN -0.059 nan 8.380 nan 0.000 0.458 200 P HA 0.107 nan 4.420 nan 0.000 0.276 200 P C 0.525 177.886 177.300 0.101 0.000 1.235 200 P CA -0.332 62.867 63.100 0.166 0.000 0.772 200 P CB 0.380 32.210 31.700 0.216 0.000 0.871 201 F N 3.716 123.604 119.950 -0.103 0.000 2.126 201 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 201 F C 1.776 177.413 175.800 -0.272 0.000 1.096 201 F CA 1.721 59.624 58.000 -0.160 0.000 1.255 201 F CB -0.130 38.704 39.000 -0.277 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.637 119.338 120.200 -0.374 0.000 2.153 202 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 202 E C 2.010 178.447 176.600 -0.272 0.000 0.988 202 E CA 1.316 57.198 56.400 -0.863 0.000 0.811 202 E CB -0.493 28.508 29.700 -1.165 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.039 121.850 119.950 -0.232 0.000 2.074 203 F HA -0.176 4.351 4.527 -0.001 0.000 0.293 203 F C 2.697 178.365 175.800 -0.220 0.000 1.116 203 F CA 2.039 59.955 58.000 -0.141 0.000 1.212 203 F CB -0.747 38.204 39.000 -0.081 0.000 0.998 203 F HN -0.065 nan 8.300 nan 0.000 0.471 204 T N -2.702 111.560 114.554 -0.487 0.000 2.915 204 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 204 T C 1.184 175.551 174.700 -0.554 0.000 1.071 204 T CA 1.946 63.661 62.100 -0.642 0.000 1.132 204 T CB -0.774 67.859 68.868 -0.391 0.000 0.878 204 T HN 0.484 nan 8.240 nan 0.000 0.479 205 H N 1.533 120.251 119.070 -0.586 0.000 2.592 205 H HA 0.300 4.855 4.556 -0.001 0.000 0.279 205 H C 0.485 175.658 175.328 -0.259 0.000 1.089 205 H CA -0.596 55.113 56.048 -0.565 0.000 1.150 205 H CB -0.002 29.112 29.762 -1.079 0.000 1.575 205 H HN 0.652 nan 8.280 nan 0.000 0.547 206 Q N 0.538 120.315 119.800 -0.038 0.000 2.269 206 Q HA 0.076 4.416 4.340 -0.001 0.000 0.300 206 Q C 0.858 176.831 176.000 -0.044 0.000 1.070 206 Q CA 0.772 56.633 55.803 0.097 0.000 0.957 206 Q CB 0.473 29.239 28.738 0.047 0.000 1.131 206 Q HN 0.439 nan 8.270 nan 0.000 0.377 207 G N 1.782 110.509 108.800 -0.122 0.000 2.189 207 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.267 207 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.267 207 G C 0.344 175.112 174.900 -0.220 0.000 0.975 207 G CA -0.011 45.001 45.100 -0.147 0.000 0.644 207 G HN 1.308 nan 8.290 nan 0.000 0.537 208 A N 0.030 122.552 122.820 -0.497 0.000 2.505 208 A HA 0.550 4.869 4.320 -0.001 0.000 0.271 208 A C 1.276 178.288 177.584 -0.954 0.000 1.112 208 A CA 1.285 52.605 52.037 -1.195 0.000 0.781 208 A CB 0.092 18.135 19.000 -1.596 0.000 1.059 208 A HN 0.501 nan 8.150 nan 0.000 0.508 209 E N 1.758 121.584 120.200 -0.623 0.000 2.118 209 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 209 E C 1.268 177.767 176.600 -0.168 0.000 0.992 209 E CA 2.366 58.632 56.400 -0.223 0.000 0.804 209 E CB -0.232 29.487 29.700 0.032 0.000 0.741 209 E HN 1.030 nan 8.360 nan 0.000 0.458 210 W N -0.414 120.796 121.300 -0.151 0.000 3.292 210 W HA 0.326 4.986 4.660 -0.000 0.000 0.263 210 W C -0.538 175.912 176.519 -0.115 0.000 1.318 210 W CA -0.239 57.027 57.345 -0.131 0.000 1.663 210 W CB 0.028 29.403 29.460 -0.143 0.000 1.114 210 W HN -0.304 nan 8.180 nan 0.000 0.706 211 V N 2.251 121.867 119.914 -0.497 0.000 2.407 211 V HA 0.126 4.246 4.120 -0.001 0.000 0.291 211 V C 0.108 176.029 176.094 -0.287 0.000 1.018 211 V CA -1.294 60.797 62.300 -0.349 0.000 0.842 211 V CB 1.363 32.966 31.823 -0.366 0.000 0.996 211 V HN 0.087 nan 8.190 nan 0.000 0.426 212 E N 3.361 123.444 120.200 -0.196 0.000 2.366 212 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 212 E C 1.139 177.572 176.600 -0.277 0.000 1.015 212 E CA 0.915 57.196 56.400 -0.197 0.000 0.906 212 E CB 0.613 30.237 29.700 -0.127 0.000 0.979 212 E HN 1.116 nan 8.360 nan 0.000 0.443 213 G N 3.442 112.041 108.800 -0.334 0.000 2.221 213 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.265 213 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.265 213 G C 0.709 175.072 174.900 -0.895 0.000 1.041 213 G CA 0.758 45.589 45.100 -0.449 0.000 0.807 213 G HN 0.657 nan 8.290 nan 0.000 0.502 214 S N -1.217 113.942 115.700 -0.901 0.000 2.496 214 S HA 0.086 4.556 4.470 -0.001 0.000 0.224 214 S C 1.600 175.698 174.600 -0.836 0.000 0.996 214 S CA 1.163 58.609 58.200 -1.256 0.000 0.927 214 S CB 0.023 62.817 63.200 -0.677 0.000 0.774 214 S HN 0.598 nan 8.310 nan 0.000 0.524 215 E N 1.479 121.352 120.200 -0.546 0.000 2.268 215 E HA -0.074 4.276 4.350 -0.001 0.000 0.195 215 E C 1.873 178.298 176.600 -0.291 0.000 0.995 215 E CA 0.565 56.771 56.400 -0.324 0.000 0.836 215 E CB -0.137 29.424 29.700 -0.232 0.000 0.763 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 K N 0.313 120.446 120.400 -0.444 0.000 2.360 216 K HA -0.153 4.167 4.320 -0.001 0.000 0.201 216 K C 0.781 177.360 176.600 -0.035 0.000 1.046 216 K CA 0.972 57.093 56.287 -0.276 0.000 0.940 216 K CB 0.115 32.415 32.500 -0.334 0.000 0.748 216 K HN 0.240 nan 8.250 nan 0.000 0.465 217 W N 0.817 122.095 121.300 -0.036 0.000 3.177 217 W HA 0.228 4.888 4.660 -0.001 0.000 0.309 217 W C 0.264 176.767 176.519 -0.027 0.000 1.224 217 W CA -0.632 56.700 57.345 -0.021 0.000 1.718 217 W CB -0.644 28.799 29.460 -0.027 0.000 1.078 217 W HN -0.113 nan 8.180 nan 0.000 0.618 218 L N 1.095 122.378 121.223 0.099 0.000 2.543 218 L HA 0.197 4.536 4.340 -0.001 0.000 0.285 218 L C 1.699 178.605 176.870 0.059 0.000 1.236 218 L CA 1.777 56.641 54.840 0.039 0.000 0.871 218 L CB 0.005 42.050 42.059 -0.025 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.029 110.859 108.800 0.050 0.000 2.184 219 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.264 219 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.264 219 G C 0.358 175.327 174.900 0.115 0.000 0.975 219 G CA 0.323 45.463 45.100 0.066 0.000 0.642 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 R N 1.104 121.700 120.500 0.160 0.000 2.522 220 R HA 0.551 4.890 4.340 -0.001 0.000 0.284 220 R C 0.606 177.117 176.300 0.351 0.000 1.032 220 R CA 0.544 56.786 56.100 0.236 0.000 1.049 220 R CB 0.269 30.739 30.300 0.283 0.000 0.956 220 R HN 0.413 nan 8.270 nan 0.000 0.422 221 K N 2.881 123.440 120.400 0.267 0.000 2.258 221 K HA 0.449 4.769 4.320 -0.001 0.000 0.236 221 K C -1.312 175.323 176.600 0.057 0.000 1.008 221 K CA -0.729 55.701 56.287 0.239 0.000 0.869 221 K CB 1.599 34.170 32.500 0.118 0.000 1.171 221 K HN 0.544 nan 8.250 nan 0.000 0.447 222 W N -1.073 120.046 121.300 -0.302 0.000 3.138 222 W HA 0.460 5.119 4.660 -0.000 0.000 0.331 222 W C 0.097 176.475 176.519 -0.234 0.000 1.166 222 W CA 0.010 57.069 57.345 -0.477 0.000 1.212 222 W CB 1.912 30.702 29.460 -1.117 0.000 1.399 222 W HN 0.740 nan 8.180 nan 0.000 0.514 223 G N 1.867 110.146 108.800 -0.869 0.000 3.254 223 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.219 223 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.219 223 G C 0.108 174.600 174.900 -0.680 0.000 0.964 223 G CA -0.043 44.650 45.100 -0.679 0.000 0.823 223 G HN 0.974 nan 8.290 nan 0.000 0.579 224 S N 0.947 116.260 115.700 -0.645 0.000 2.576 224 S HA 0.445 4.914 4.470 -0.001 0.000 0.272 224 S C -0.673 173.657 174.600 -0.450 0.000 1.352 224 S CA 0.145 58.087 58.200 -0.429 0.000 1.021 224 S CB 1.862 64.865 63.200 -0.328 0.000 0.887 224 S HN -0.026 nan 8.310 nan 0.000 0.542 225 P HA -0.047 nan 4.420 nan 0.000 0.218 225 P C 0.715 177.884 177.300 -0.219 0.000 1.148 225 P CA 1.334 64.299 63.100 -0.224 0.000 0.822 225 P CB -0.081 31.537 31.700 -0.137 0.000 0.784 226 D N -1.074 119.199 120.400 -0.211 0.000 2.097 226 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 226 D C 1.562 177.752 176.300 -0.184 0.000 0.989 226 D CA 1.148 55.053 54.000 -0.159 0.000 0.827 226 D CB -0.364 40.355 40.800 -0.135 0.000 0.966 226 D HN 0.020 nan 8.370 nan 0.000 0.456 227 D N 0.159 120.339 120.400 -0.367 0.000 2.106 227 D HA -0.194 4.446 4.640 -0.001 0.000 0.191 227 D C 2.129 178.214 176.300 -0.358 0.000 0.997 227 D CA 1.036 54.734 54.000 -0.503 0.000 0.834 227 D CB -0.402 39.556 40.800 -1.404 0.000 0.956 227 D HN 0.399 nan 8.370 nan 0.000 0.448 228 Q N 0.237 119.695 119.800 -0.569 0.000 2.050 228 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 228 Q C 2.187 178.143 176.000 -0.073 0.000 0.980 228 Q CA 1.270 56.781 55.803 -0.486 0.000 0.840 228 Q CB -0.123 28.303 28.738 -0.521 0.000 0.898 228 Q HN 0.250 nan 8.270 nan 0.000 0.424 229 K N 0.035 120.407 120.400 -0.046 0.000 2.044 229 K HA -0.280 4.039 4.320 -0.001 0.000 0.210 229 K C 2.122 178.810 176.600 0.147 0.000 1.049 229 K CA 1.718 58.035 56.287 0.050 0.000 0.927 229 K CB -0.146 32.363 32.500 0.015 0.000 0.713 229 K HN 0.212 nan 8.250 nan 0.000 0.443 230 H N 0.541 119.623 119.070 0.020 0.000 2.395 230 H HA -0.023 4.532 4.556 -0.000 0.000 0.299 230 H C 1.916 177.318 175.328 0.123 0.000 1.070 230 H CA 1.339 57.432 56.048 0.075 0.000 1.356 230 H CB -0.187 29.618 29.762 0.073 0.000 1.401 230 H HN 0.237 nan 8.280 nan 0.000 0.524 231 L N -0.325 120.965 121.223 0.112 0.000 2.046 231 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 231 L C 2.212 178.990 176.870 -0.154 0.000 1.077 231 L CA 1.201 56.018 54.840 -0.039 0.000 0.747 231 L CB -0.276 41.799 42.059 0.026 0.000 0.896 231 L HN 0.249 nan 8.230 nan 0.000 0.432 232 I N -0.362 120.236 120.570 0.047 0.000 2.226 232 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 232 I C 2.367 178.586 176.117 0.170 0.000 1.100 232 I CA 1.455 62.810 61.300 0.091 0.000 1.374 232 I CB -0.307 37.780 38.000 0.144 0.000 1.057 232 I HN 0.344 nan 8.210 nan 0.000 0.413 233 E N 0.616 120.942 120.200 0.209 0.000 2.051 233 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 233 E C 2.073 178.874 176.600 0.334 0.000 0.991 233 E CA 1.183 57.746 56.400 0.271 0.000 0.799 233 E CB -0.074 29.813 29.700 0.313 0.000 0.748 233 E HN 0.527 nan 8.360 nan 0.000 0.449 234 E N 0.008 120.392 120.200 0.307 0.000 2.110 234 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 234 E C 1.819 178.777 176.600 0.597 0.000 0.988 234 E CA 0.725 57.349 56.400 0.373 0.000 0.804 234 E CB -0.074 29.811 29.700 0.308 0.000 0.745 234 E HN 0.194 nan 8.360 nan 0.000 0.458 235 F N 1.623 121.709 119.950 0.227 0.000 2.259 235 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 235 F C 2.009 178.006 175.800 0.329 0.000 1.088 235 F CA 0.534 58.709 58.000 0.291 0.000 1.358 235 F CB -0.586 38.443 39.000 0.050 0.000 1.040 235 F HN -0.027 nan 8.300 nan 0.000 0.505 236 N N -0.034 118.925 118.700 0.432 0.000 2.120 236 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 236 N C 1.938 177.660 175.510 0.355 0.000 1.024 236 N CA 1.064 54.307 53.050 0.321 0.000 0.852 236 N CB -0.988 37.647 38.487 0.247 0.000 1.003 236 N HN 0.271 nan 8.380 nan 0.000 0.424 237 F N 1.760 121.872 119.950 0.270 0.000 2.095 237 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 237 F C 2.104 178.068 175.800 0.273 0.000 1.104 237 F CA 1.260 59.409 58.000 0.249 0.000 1.232 237 F CB -0.247 38.891 39.000 0.229 0.000 0.987 237 F HN -0.075 nan 8.300 nan 0.000 0.475 238 I N 0.172 121.030 120.570 0.480 0.000 2.179 238 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 238 I C 2.476 178.785 176.117 0.320 0.000 1.088 238 I CA 1.870 63.347 61.300 0.295 0.000 1.357 238 I CB -0.704 37.383 38.000 0.145 0.000 1.051 238 I HN 0.253 nan 8.210 nan 0.000 0.409 239 E N 0.892 121.375 120.200 0.472 0.000 2.110 239 E HA -0.292 4.058 4.350 -0.001 0.000 0.193 239 E C 2.023 178.777 176.600 0.257 0.000 0.988 239 E CA 1.353 58.018 56.400 0.442 0.000 0.804 239 E CB 0.113 30.032 29.700 0.364 0.000 0.745 239 E HN 0.404 nan 8.360 nan 0.000 0.458 240 E N 0.115 120.420 120.200 0.176 0.000 2.023 240 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 240 E C 1.677 178.313 176.600 0.060 0.000 1.003 240 E CA 1.867 58.316 56.400 0.082 0.000 0.809 240 E CB -0.592 29.125 29.700 0.027 0.000 0.755 240 E HN 0.435 nan 8.360 nan 0.000 0.449 241 W N 0.724 121.921 121.300 -0.171 0.000 2.321 241 W HA -0.264 4.396 4.660 -0.001 0.000 0.306 241 W C 2.752 179.240 176.519 -0.052 0.000 1.217 241 W CA 2.402 59.648 57.345 -0.166 0.000 1.257 241 W CB -0.721 28.586 29.460 -0.255 0.000 1.145 241 W HN 0.177 nan 8.180 nan 0.000 0.509 242 S N 0.191 116.101 115.700 0.350 0.000 2.370 242 S HA -0.244 4.225 4.470 -0.001 0.000 0.226 242 S C 1.862 176.520 174.600 0.097 0.000 1.033 242 S CA 1.935 60.296 58.200 0.269 0.000 1.011 242 S CB -0.373 63.029 63.200 0.337 0.000 0.852 242 S HN 0.366 nan 8.310 nan 0.000 0.457 243 K N 0.689 121.138 120.400 0.082 0.000 2.057 243 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 243 K C 2.386 178.949 176.600 -0.061 0.000 1.050 243 K CA 1.294 57.599 56.287 0.031 0.000 0.935 243 K CB -0.210 32.311 32.500 0.034 0.000 0.715 243 K HN 0.361 nan 8.250 nan 0.000 0.439 244 K N 0.928 121.249 120.400 -0.132 0.000 2.097 244 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 244 K C 1.331 177.763 176.600 -0.280 0.000 1.049 244 K CA 1.352 57.523 56.287 -0.194 0.000 0.933 244 K CB 0.134 32.500 32.500 -0.224 0.000 0.717 244 K HN 0.104 nan 8.250 nan 0.000 0.442 245 N N 0.639 119.074 118.700 -0.442 0.000 2.254 245 N HA 0.011 4.751 4.740 -0.001 0.000 0.190 245 N C -0.686 174.662 175.510 -0.269 0.000 1.107 245 N CA 0.230 52.975 53.050 -0.508 0.000 0.869 245 N CB 0.608 38.439 38.487 -1.092 0.000 0.983 245 N HN 0.105 nan 8.380 nan 0.000 0.487 246 K N 1.137 121.466 120.400 -0.118 0.000 3.244 246 K HA -0.153 4.167 4.320 -0.001 0.000 0.270 246 K C -0.845 175.827 176.600 0.120 0.000 1.016 246 K CA 0.559 56.903 56.287 0.094 0.000 0.754 246 K CB -0.707 31.837 32.500 0.073 0.000 1.326 246 K HN 0.120 nan 8.250 nan 0.000 0.465 247 R N -0.185 120.352 120.500 0.062 0.000 2.480 247 R HA 0.368 4.707 4.340 -0.001 0.000 0.306 247 R C -2.689 173.558 176.300 -0.088 0.000 0.958 247 R CA -2.531 53.548 56.100 -0.036 0.000 0.861 247 R CB 1.161 31.507 30.300 0.076 0.000 1.171 247 R HN -0.071 nan 8.270 nan 0.000 0.445 248 P HA 0.178 nan 4.420 nan 0.000 0.269 248 P C -0.157 177.059 177.300 -0.140 0.000 1.215 248 P CA -0.190 62.650 63.100 -0.432 0.000 0.780 248 P CB 0.637 31.912 31.700 -0.709 0.000 0.898 249 I N 2.230 122.732 120.570 -0.115 0.000 2.441 249 I HA 0.293 4.463 4.170 -0.001 0.000 0.295 249 I C -0.682 175.344 176.117 -0.151 0.000 0.994 249 I CA -0.725 60.391 61.300 -0.306 0.000 1.144 249 I CB 1.189 38.625 38.000 -0.941 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.797 126.957 120.300 -0.233 0.000 2.329 250 Y HA 0.450 5.000 4.550 -0.001 0.000 0.328 250 Y C -0.564 175.330 175.900 -0.010 0.000 0.992 250 Y CA -1.458 56.602 58.100 -0.066 0.000 1.151 250 Y CB 1.143 39.579 38.460 -0.039 0.000 1.150 250 Y HN 0.294 nan 8.280 nan 0.000 0.450 251 I N 6.706 127.249 120.570 -0.045 0.000 2.278 251 I HA 0.145 4.315 4.170 -0.001 0.000 0.300 251 I C 1.491 177.495 176.117 -0.189 0.000 1.174 251 I CA 0.346 61.604 61.300 -0.069 0.000 1.347 251 I CB -0.177 37.842 38.000 0.032 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.517 114.019 108.800 -0.497 0.000 2.471 252 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.219 252 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.219 252 G C 0.593 175.385 174.900 -0.180 0.000 1.125 252 G CA 0.264 44.976 45.100 -0.647 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.258 118.824 120.200 -0.196 0.000 2.331 253 E HA 0.551 4.901 4.350 -0.001 0.000 0.275 253 E C -1.498 175.077 176.600 -0.041 0.000 0.895 253 E CA -0.869 55.420 56.400 -0.185 0.000 0.753 253 E CB 2.444 31.796 29.700 -0.581 0.000 1.216 253 E HN 0.230 nan 8.360 nan 0.000 0.434 254 F N -0.635 119.157 119.950 -0.263 0.000 2.708 254 F HA 0.808 5.335 4.527 -0.001 0.000 0.309 254 F C -0.623 175.147 175.800 -0.050 0.000 1.120 254 F CA -0.554 57.270 58.000 -0.294 0.000 0.978 254 F CB 1.551 40.625 39.000 0.124 0.000 1.283 254 F HN 0.604 nan 8.300 nan 0.000 0.439 255 G N 0.556 109.420 108.800 0.107 0.000 2.340 255 G HA2 0.673 4.632 3.960 -0.001 0.000 0.298 255 G HA3 0.673 4.632 3.960 -0.001 0.000 0.298 255 G C -2.443 172.620 174.900 0.270 0.000 1.498 255 G CA -0.316 44.916 45.100 0.220 0.000 0.847 255 G HN 1.568 nan 8.290 nan 0.000 0.594 256 A N 0.035 123.017 122.820 0.270 0.000 2.342 256 A HA 0.729 5.049 4.320 -0.001 0.000 0.323 256 A C -0.797 176.760 177.584 -0.045 0.000 1.125 256 A CA -0.639 51.355 52.037 -0.072 0.000 0.785 256 A CB 1.356 20.178 19.000 -0.298 0.000 1.221 256 A HN 1.525 nan 8.150 nan 0.000 0.463 257 Y N 2.244 122.232 120.300 -0.520 0.000 2.480 257 Y HA 0.135 4.684 4.550 -0.000 0.000 0.338 257 Y C 2.061 177.661 175.900 -0.501 0.000 1.220 257 Y CA 0.181 57.774 58.100 -0.845 0.000 1.430 257 Y CB 0.786 38.746 38.460 -0.834 0.000 1.311 257 Y HN 0.865 nan 8.280 nan 0.000 0.575 258 R N 2.551 122.472 120.500 -0.964 0.000 2.211 258 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 258 R C 1.057 177.022 176.300 -0.558 0.000 1.144 258 R CA 2.099 57.802 56.100 -0.661 0.000 0.992 258 R CB -0.279 29.634 30.300 -0.645 0.000 0.869 258 R HN 0.622 nan 8.270 nan 0.000 0.462 259 K N 0.683 120.664 120.400 -0.699 0.000 2.366 259 K HA 0.128 4.447 4.320 -0.001 0.000 0.198 259 K C 0.716 177.164 176.600 -0.254 0.000 1.044 259 K CA 0.454 56.504 56.287 -0.395 0.000 0.973 259 K CB 0.183 32.501 32.500 -0.304 0.000 0.767 259 K HN 0.277 nan 8.250 nan 0.000 0.475 260 A N 3.308 125.946 122.820 -0.303 0.000 2.498 260 A HA -0.026 4.294 4.320 -0.001 0.000 0.239 260 A C 0.025 177.555 177.584 -0.090 0.000 1.068 260 A CA -0.377 51.510 52.037 -0.250 0.000 0.766 260 A CB 0.037 18.709 19.000 -0.547 0.000 1.003 260 A HN 0.393 nan 8.150 nan 0.000 0.497 261 D N 2.148 122.563 120.400 0.025 0.000 2.488 261 D HA -0.077 4.563 4.640 -0.001 0.000 0.238 261 D C 0.944 177.299 176.300 0.092 0.000 1.138 261 D CA -0.224 53.810 54.000 0.056 0.000 0.873 261 D CB 0.723 41.577 40.800 0.089 0.000 1.183 261 D HN 0.470 nan 8.370 nan 0.000 0.458 262 L N 2.133 123.391 121.223 0.058 0.000 2.079 262 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 262 L C 2.605 179.550 176.870 0.124 0.000 1.081 262 L CA 1.755 56.639 54.840 0.073 0.000 0.752 262 L CB -0.347 41.736 42.059 0.041 0.000 0.896 262 L HN 0.664 nan 8.230 nan 0.000 0.433 263 E N -0.889 119.384 120.200 0.122 0.000 2.058 263 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 263 E C 2.067 178.791 176.600 0.206 0.000 0.997 263 E CA 1.705 58.188 56.400 0.138 0.000 0.801 263 E CB -0.038 29.727 29.700 0.108 0.000 0.746 263 E HN 0.544 nan 8.360 nan 0.000 0.450 264 S N 0.165 116.022 115.700 0.261 0.000 2.383 264 S HA -0.067 4.403 4.470 -0.001 0.000 0.227 264 S C 1.842 176.755 174.600 0.520 0.000 1.026 264 S CA 0.669 59.100 58.200 0.386 0.000 0.981 264 S CB -0.184 63.295 63.200 0.465 0.000 0.818 264 S HN 0.249 nan 8.310 nan 0.000 0.472 265 R N 0.670 121.439 120.500 0.450 0.000 2.083 265 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 265 R C 2.075 178.598 176.300 0.372 0.000 1.137 265 R CA 1.367 57.703 56.100 0.394 0.000 0.951 265 R CB -0.469 29.950 30.300 0.198 0.000 0.851 265 R HN 0.329 nan 8.270 nan 0.000 0.434 266 I N 1.300 122.033 120.570 0.272 0.000 2.142 266 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 266 I C 2.133 178.399 176.117 0.249 0.000 1.078 266 I CA 1.538 62.972 61.300 0.222 0.000 1.343 266 I CB -0.991 37.105 38.000 0.160 0.000 1.046 266 I HN 0.174 nan 8.210 nan 0.000 0.405 267 K N -0.462 120.111 120.400 0.288 0.000 2.020 267 K HA -0.262 4.058 4.320 -0.001 0.000 0.212 267 K C 2.119 178.913 176.600 0.324 0.000 1.050 267 K CA 2.125 58.616 56.287 0.340 0.000 0.929 267 K CB -0.455 32.289 32.500 0.406 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.879 123.185 121.300 0.010 0.000 2.354 268 W HA -0.217 4.442 4.660 -0.001 0.000 0.315 268 W C 2.167 178.610 176.519 -0.127 0.000 1.206 268 W CA 2.216 59.267 57.345 -0.490 0.000 1.290 268 W CB -0.558 28.635 29.460 -0.445 0.000 1.152 268 W HN -0.012 nan 8.180 nan 0.000 0.489 269 T N -0.007 114.770 114.554 0.372 0.000 2.652 269 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 269 T C 1.968 176.684 174.700 0.026 0.000 1.039 269 T CA 2.601 64.874 62.100 0.289 0.000 1.153 269 T CB -1.087 68.010 68.868 0.381 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.143 116.882 115.700 0.064 0.000 2.399 270 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 270 S C 1.847 176.419 174.600 -0.046 0.000 1.022 270 S CA 0.725 58.933 58.200 0.013 0.000 0.983 270 S CB -0.896 62.345 63.200 0.069 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.414 122.265 119.950 -0.165 0.000 2.113 271 F HA 0.006 4.533 4.527 -0.001 0.000 0.297 271 F C 2.335 177.914 175.800 -0.369 0.000 1.103 271 F CA 1.173 59.057 58.000 -0.193 0.000 1.248 271 F CB -0.424 38.543 39.000 -0.055 0.000 0.999 271 F HN 0.031 nan 8.300 nan 0.000 0.475 272 V N -0.311 119.338 119.914 -0.441 0.000 2.255 272 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 272 V C 2.373 178.140 176.094 -0.546 0.000 1.051 272 V CA 1.821 63.747 62.300 -0.623 0.000 1.018 272 V CB -0.939 30.293 31.823 -0.985 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.188 119.393 119.914 -0.555 0.000 2.252 273 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 273 V C 2.594 178.490 176.094 -0.330 0.000 1.056 273 V CA 2.415 64.381 62.300 -0.558 0.000 1.022 273 V CB -0.783 30.798 31.823 -0.404 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.528 119.788 120.500 -0.307 0.000 2.096 274 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 274 R C 2.334 178.433 176.300 -0.335 0.000 1.127 274 R CA 1.230 57.163 56.100 -0.277 0.000 0.968 274 R CB -0.268 29.860 30.300 -0.286 0.000 0.861 274 R HN 0.527 nan 8.270 nan 0.000 0.440 275 E N 0.518 120.446 120.200 -0.452 0.000 2.072 275 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 275 E C 2.004 178.431 176.600 -0.289 0.000 0.985 275 E CA 1.239 57.418 56.400 -0.368 0.000 0.801 275 E CB -0.069 29.404 29.700 -0.378 0.000 0.750 275 E HN 0.400 nan 8.360 nan 0.000 0.452 276 M N 0.335 119.796 119.600 -0.233 0.000 2.132 276 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 276 M C 1.967 178.147 176.300 -0.199 0.000 1.065 276 M CA 1.367 56.508 55.300 -0.265 0.000 1.122 276 M CB -0.281 32.294 32.600 -0.041 0.000 1.365 276 M HN 0.022 nan 8.290 nan 0.000 0.411 277 E N 0.316 120.471 120.200 -0.074 0.000 2.208 277 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 277 E C 1.899 178.442 176.600 -0.094 0.000 0.988 277 E CA 0.666 57.071 56.400 0.009 0.000 0.828 277 E CB -0.141 29.610 29.700 0.085 0.000 0.763 277 E HN 0.425 nan 8.360 nan 0.000 0.478 278 K N 1.520 121.811 120.400 -0.182 0.000 2.152 278 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 278 K C 1.649 178.110 176.600 -0.232 0.000 1.048 278 K CA 1.259 57.430 56.287 -0.193 0.000 0.933 278 K CB 0.108 32.474 32.500 -0.223 0.000 0.721 278 K HN -0.047 nan 8.250 nan 0.000 0.447 279 R N -0.168 120.089 120.500 -0.405 0.000 2.362 279 R HA 0.217 4.557 4.340 -0.001 0.000 0.227 279 R C -0.274 175.869 176.300 -0.262 0.000 0.905 279 R CA -0.172 55.617 56.100 -0.518 0.000 1.067 279 R CB 0.534 30.076 30.300 -1.265 0.000 1.078 279 R HN 0.109 nan 8.270 nan 0.000 0.516 280 R N -0.537 119.907 120.500 -0.094 0.000 3.651 280 R HA -0.159 4.181 4.340 -0.001 0.000 0.292 280 R C -1.218 175.263 176.300 0.301 0.000 1.161 280 R CA 0.603 56.765 56.100 0.104 0.000 0.787 280 R CB -2.194 28.180 30.300 0.124 0.000 1.249 280 R HN 0.189 nan 8.270 nan 0.000 0.476 281 W N 1.566 122.931 121.300 0.108 0.000 2.272 281 W HA 0.330 4.990 4.660 -0.000 0.000 0.318 281 W C 1.138 177.777 176.519 0.199 0.000 1.255 281 W CA -1.048 56.374 57.345 0.128 0.000 1.200 281 W CB 0.510 30.007 29.460 0.061 0.000 1.170 281 W HN 0.090 nan 8.180 nan 0.000 0.549 282 S N 4.083 120.018 115.700 0.391 0.000 2.592 282 S HA 0.666 5.136 4.470 -0.001 0.000 0.271 282 S C -0.493 174.480 174.600 0.621 0.000 1.326 282 S CA -0.565 57.816 58.200 0.301 0.000 1.024 282 S CB 1.228 64.465 63.200 0.062 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.392 120.255 121.300 0.579 0.000 3.146 283 W HA 0.694 5.353 4.660 -0.000 0.000 0.319 283 W C -1.818 175.127 176.519 0.710 0.000 1.258 283 W CA -1.304 56.371 57.345 0.550 0.000 1.189 283 W CB 1.320 30.969 29.460 0.316 0.000 1.412 283 W HN 0.937 nan 8.180 nan 0.000 0.567 284 A N 2.168 125.600 122.820 1.021 0.000 2.375 284 A HA 0.528 4.848 4.320 -0.001 0.000 0.295 284 A C -2.074 175.919 177.584 0.682 0.000 1.066 284 A CA -0.680 51.821 52.037 0.775 0.000 0.722 284 A CB 1.240 20.575 19.000 0.557 0.000 1.206 284 A HN 0.628 nan 8.150 nan 0.000 0.435 285 Y N 2.678 123.247 120.300 0.449 0.000 2.425 285 Y HA 0.300 4.850 4.550 -0.001 0.000 0.331 285 Y C -0.003 175.887 175.900 -0.018 0.000 1.157 285 Y CA 0.110 58.113 58.100 -0.162 0.000 1.372 285 Y CB 0.557 39.020 38.460 0.005 0.000 1.253 285 Y HN 0.677 nan 8.280 nan 0.000 0.536 286 W N 9.886 130.601 121.300 -0.976 0.000 2.288 286 W HA 0.330 4.990 4.660 -0.001 0.000 0.325 286 W C -1.235 174.760 176.519 -0.873 0.000 1.019 286 W CA -0.340 56.602 57.345 -0.672 0.000 1.403 286 W CB 0.369 29.532 29.460 -0.494 0.000 1.226 286 W HN 0.828 nan 8.180 nan 0.000 0.391 287 E N 3.636 123.508 120.200 -0.546 0.000 2.439 287 E HA 0.105 4.455 4.350 -0.001 0.000 0.279 287 E C -0.579 175.974 176.600 -0.079 0.000 1.077 287 E CA -0.717 55.349 56.400 -0.557 0.000 0.849 287 E CB 0.641 29.621 29.700 -1.200 0.000 1.408 287 E HN 0.113 nan 8.360 nan 0.000 0.457 288 F N 1.623 121.405 119.950 -0.280 0.000 2.075 288 F HA -0.038 4.488 4.527 -0.000 0.000 0.297 288 F C 1.572 177.232 175.800 -0.234 0.000 1.113 288 F CA 1.940 59.793 58.000 -0.245 0.000 1.218 288 F CB 0.111 38.877 39.000 -0.391 0.000 0.984 288 F HN 0.662 nan 8.300 nan 0.000 0.472 289 C N -1.399 117.633 119.300 -0.446 0.000 3.463 289 C HA 0.665 5.125 4.460 -0.001 0.000 0.283 289 C C 0.464 175.308 174.990 -0.244 0.000 2.452 289 C CA -0.417 58.288 59.018 -0.521 0.000 1.624 289 C CB -0.897 26.378 27.740 -0.775 0.000 3.368 289 C HN 0.282 nan 8.230 nan 0.000 0.407 290 S N 0.530 116.139 115.700 -0.152 0.000 4.302 290 S HA 0.685 5.154 4.470 -0.001 0.000 0.218 290 S C 1.696 176.305 174.600 0.015 0.000 1.068 290 S CA 0.552 58.718 58.200 -0.056 0.000 1.744 290 S CB 0.020 63.209 63.200 -0.018 0.000 0.931 290 S HN 0.591 nan 8.310 nan 0.000 0.734 291 G N 0.724 109.591 108.800 0.113 0.000 2.446 291 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.217 291 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.217 291 G C 0.642 175.649 174.900 0.178 0.000 1.168 291 G CA 0.996 46.214 45.100 0.197 0.000 0.771 291 G HN 0.456 nan 8.290 nan 0.000 0.551 292 F N 2.064 122.112 119.950 0.163 0.000 2.692 292 F HA 0.355 4.881 4.527 -0.000 0.000 0.303 292 F C 1.879 177.735 175.800 0.092 0.000 1.114 292 F CA -0.786 57.312 58.000 0.162 0.000 1.361 292 F CB -0.034 39.090 39.000 0.205 0.000 1.063 292 F HN 0.126 nan 8.300 nan 0.000 0.550 293 G N 0.338 109.220 108.800 0.137 0.000 2.491 293 G HA2 0.315 4.274 3.960 -0.001 0.000 0.238 293 G HA3 0.315 4.274 3.960 -0.001 0.000 0.238 293 G C 0.858 175.796 174.900 0.063 0.000 1.277 293 G CA 0.101 45.216 45.100 0.025 0.000 0.851 293 G HN 0.213 nan 8.290 nan 0.000 0.573 294 V N -0.478 119.477 119.914 0.068 0.000 3.477 294 V HA 0.372 4.492 4.120 -0.001 0.000 0.297 294 V C 0.043 176.120 176.094 -0.028 0.000 1.433 294 V CA -0.275 62.094 62.300 0.115 0.000 1.052 294 V CB -0.833 31.153 31.823 0.272 0.000 0.895 294 V HN 0.549 nan 8.190 nan 0.000 0.438 295 Y N 1.608 121.563 120.300 -0.574 0.000 2.350 295 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 295 Y C -0.658 174.811 175.900 -0.718 0.000 0.961 295 Y CA -1.293 56.237 58.100 -0.950 0.000 1.100 295 Y CB 1.610 38.952 38.460 -1.862 0.000 1.179 295 Y HN 0.176 nan 8.280 nan 0.000 0.454 296 D N 4.018 123.781 120.400 -1.062 0.000 2.380 296 D HA 0.070 4.710 4.640 -0.001 0.000 0.230 296 D C 1.006 176.770 176.300 -0.893 0.000 1.154 296 D CA 0.177 53.732 54.000 -0.742 0.000 0.859 296 D CB 1.357 41.867 40.800 -0.484 0.000 1.045 296 D HN 0.811 nan 8.370 nan 0.000 0.495 297 T N 1.510 115.759 114.554 -0.508 0.000 2.951 297 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 297 T C 1.888 176.514 174.700 -0.122 0.000 1.073 297 T CA 0.405 62.390 62.100 -0.191 0.000 1.134 297 T CB -0.022 68.866 68.868 0.035 0.000 0.884 297 T HN 0.323 nan 8.240 nan 0.000 0.479 298 L N 1.117 122.246 121.223 -0.157 0.000 2.007 298 L HA 0.221 4.560 4.340 -0.001 0.000 0.205 298 L C 2.698 179.500 176.870 -0.115 0.000 1.073 298 L CA 1.541 56.320 54.840 -0.101 0.000 0.744 298 L CB -0.393 41.611 42.059 -0.092 0.000 0.898 298 L HN 0.019 nan 8.230 nan 0.000 0.435 299 R N 0.136 120.532 120.500 -0.173 0.000 2.276 299 R HA 0.022 4.361 4.340 -0.001 0.000 0.203 299 R C -0.056 176.142 176.300 -0.171 0.000 1.017 299 R CA 0.332 56.341 56.100 -0.152 0.000 1.010 299 R CB -0.104 30.101 30.300 -0.158 0.000 0.900 299 R HN 0.320 nan 8.270 nan 0.000 0.469 300 K N 0.782 121.018 120.400 -0.274 0.000 3.150 300 K HA -0.184 4.136 4.320 -0.001 0.000 0.267 300 K C -0.488 175.963 176.600 -0.248 0.000 1.028 300 K CA 0.957 57.106 56.287 -0.230 0.000 0.753 300 K CB -1.728 30.791 32.500 0.031 0.000 1.288 300 K HN 0.177 nan 8.250 nan 0.000 0.473 301 T N -0.553 113.667 114.554 -0.558 0.000 2.933 301 T HA 0.504 4.854 4.350 -0.001 0.000 0.305 301 T C -1.143 173.340 174.700 -0.362 0.000 1.092 301 T CA -0.718 61.233 62.100 -0.249 0.000 1.008 301 T CB 0.678 69.488 68.868 -0.097 0.000 1.102 301 T HN 0.307 nan 8.240 nan 0.000 0.469 302 W N 3.027 124.344 121.300 0.027 0.000 2.184 302 W HA 0.401 5.061 4.660 -0.001 0.000 0.338 302 W C 1.101 177.622 176.519 0.003 0.000 1.257 302 W CA -0.415 56.988 57.345 0.097 0.000 1.243 302 W CB 0.453 30.032 29.460 0.198 0.000 1.122 302 W HN 0.526 nan 8.180 nan 0.000 0.585 303 N N 3.171 122.024 118.700 0.257 0.000 2.406 303 N HA -0.061 4.678 4.740 -0.001 0.000 0.274 303 N C 0.939 176.562 175.510 0.189 0.000 1.249 303 N CA 0.343 53.487 53.050 0.157 0.000 0.951 303 N CB 0.600 39.152 38.487 0.109 0.000 1.241 303 N HN 0.394 nan 8.380 nan 0.000 0.485 304 K N 2.827 123.311 120.400 0.141 0.000 2.057 304 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 304 K C 0.740 177.382 176.600 0.071 0.000 1.049 304 K CA 1.173 57.524 56.287 0.107 0.000 0.931 304 K CB 0.012 32.559 32.500 0.079 0.000 0.714 304 K HN 0.548 nan 8.250 nan 0.000 0.440 305 D N 1.183 121.624 120.400 0.067 0.000 2.104 305 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 305 D C 2.167 178.505 176.300 0.063 0.000 0.994 305 D CA 0.944 54.980 54.000 0.060 0.000 0.830 305 D CB -0.184 40.653 40.800 0.062 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.103 121.370 121.223 0.074 0.000 2.109 306 L HA -0.096 4.244 4.340 -0.001 0.000 0.207 306 L C 2.385 179.272 176.870 0.029 0.000 1.086 306 L CA 0.200 55.074 54.840 0.057 0.000 0.760 306 L CB -0.187 41.907 42.059 0.057 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.371 121.630 121.223 0.061 0.000 2.083 307 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 307 L C 2.440 179.269 176.870 -0.067 0.000 1.083 307 L CA 1.839 56.666 54.840 -0.021 0.000 0.752 307 L CB -0.464 41.531 42.059 -0.107 0.000 0.899 307 L HN 0.219 nan 8.230 nan 0.000 0.433 308 E N 0.004 120.186 120.200 -0.029 0.000 2.077 308 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 308 E C 2.083 178.679 176.600 -0.008 0.000 0.989 308 E CA 1.598 57.982 56.400 -0.026 0.000 0.800 308 E CB -0.421 29.277 29.700 -0.002 0.000 0.746 308 E HN 0.530 nan 8.360 nan 0.000 0.452 309 A N 0.227 123.056 122.820 0.016 0.000 1.933 309 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 309 A C 2.296 179.890 177.584 0.017 0.000 1.175 309 A CA 1.410 53.464 52.037 0.028 0.000 0.628 309 A CB -0.564 18.473 19.000 0.062 0.000 0.814 309 A HN 0.346 nan 8.150 nan 0.000 0.444 310 L N -0.829 120.408 121.223 0.023 0.000 2.068 310 L HA 0.062 4.401 4.340 -0.001 0.000 0.204 310 L C 0.742 177.702 176.870 0.151 0.000 1.076 310 L CA 0.407 55.312 54.840 0.109 0.000 0.753 310 L CB -0.211 41.969 42.059 0.201 0.000 0.910 310 L HN 0.246 nan 8.230 nan 0.000 0.439 311 I N 0.000 120.553 120.570 -0.028 0.000 2.984 311 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 311 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 311 I CB 0.000 37.786 38.000 -0.356 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494