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_H 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 0.000 176.097 176.094 0.006 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 3 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 4 D N 7.888 128.302 120.400 0.025 0.000 2.396 4 D HA 0.520 5.160 4.640 -0.001 0.000 0.225 4 D C -1.432 174.911 176.300 0.073 0.000 1.121 4 D CA -2.040 52.005 54.000 0.074 0.000 0.853 4 D CB 2.338 43.196 40.800 0.096 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 1.385 178.631 177.300 -0.090 0.000 1.148 5 P CA 0.745 63.814 63.100 -0.052 0.000 0.803 5 P CB 0.103 31.715 31.700 -0.146 0.000 0.782 6 F N 0.619 120.591 119.950 0.038 0.000 2.206 6 F HA -0.062 4.465 4.527 -0.001 0.000 0.298 6 F C 2.573 178.400 175.800 0.044 0.000 1.090 6 F CA 1.069 59.096 58.000 0.046 0.000 1.323 6 F CB -0.609 38.415 39.000 0.039 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.189 120.512 120.200 0.205 0.000 2.106 7 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 7 E C 2.369 179.029 176.600 0.100 0.000 0.984 7 E CA 0.649 57.124 56.400 0.124 0.000 0.806 7 E CB -0.156 29.596 29.700 0.085 0.000 0.750 7 E HN 0.262 nan 8.360 nan 0.000 0.458 8 R N 0.681 121.239 120.500 0.096 0.000 2.092 8 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 8 R C 1.966 178.371 176.300 0.176 0.000 1.119 8 R CA 0.841 57.031 56.100 0.150 0.000 0.970 8 R CB -0.670 29.706 30.300 0.127 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.291 120.031 118.700 0.067 0.000 2.244 9 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 9 N C 1.621 177.128 175.510 -0.004 0.000 1.016 9 N CA 1.204 54.236 53.050 -0.030 0.000 0.866 9 N CB 0.005 38.472 38.487 -0.033 0.000 0.980 9 N HN 0.177 nan 8.380 nan 0.000 0.430 10 K N 0.324 120.762 120.400 0.063 0.000 2.057 10 K HA -0.041 4.279 4.320 -0.001 0.000 0.206 10 K C 1.911 178.530 176.600 0.032 0.000 1.050 10 K CA 0.979 57.301 56.287 0.059 0.000 0.935 10 K CB -0.173 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 1.358 121.961 120.570 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 0.027 0.000 1.097 11 I CA 0.587 61.929 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 0.227 nan 8.210 nan 0.000 0.413 12 L N 0.730 121.897 121.223 -0.093 0.000 1.970 12 L HA -0.029 4.310 4.340 -0.001 0.000 0.212 12 L C 1.621 178.382 176.870 -0.181 0.000 1.071 12 L CA 2.109 56.698 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 -0.700 108.028 108.800 -0.120 0.000 2.582 13 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.288 13 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.288 13 G C 0.105 174.922 174.900 -0.139 0.000 1.247 13 G CA 0.467 45.523 45.100 -0.074 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.636 120.943 120.500 -0.322 0.000 2.357 14 R HA 0.564 4.903 4.340 -0.001 0.000 0.296 14 R C 0.634 176.683 176.300 -0.419 0.000 1.052 14 R CA 0.372 55.954 56.100 -0.863 0.000 0.988 14 R CB 1.155 30.915 30.300 -0.900 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.519 110.023 108.800 -0.494 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 -1.691 173.117 174.900 -0.154 0.000 1.383 15 G CA -0.561 44.194 45.100 -0.575 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.024 120.340 120.570 -0.342 0.000 2.692 16 I HA 0.359 4.529 4.170 -0.001 0.000 0.293 16 I C -1.026 175.049 176.117 -0.070 0.000 1.200 16 I CA -1.016 60.178 61.300 -0.176 0.000 1.036 16 I CB 2.169 39.858 38.000 -0.519 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.487 126.200 118.700 0.021 0.000 2.497 17 N HA 0.354 5.094 4.740 -0.001 0.000 0.271 17 N C -0.720 174.714 175.510 -0.127 0.000 1.142 17 N CA 0.115 53.161 53.050 -0.006 0.000 0.965 17 N CB 1.381 39.868 38.487 0.002 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.075 122.595 120.570 -0.083 0.000 2.317 18 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 18 I C 1.168 177.223 176.117 -0.104 0.000 1.119 18 I CA -0.464 60.787 61.300 -0.081 0.000 1.228 18 I CB 0.474 38.448 38.000 -0.043 0.000 1.476 18 I HN 0.390 nan 8.210 nan 0.000 0.514 19 G N 2.699 111.331 108.800 -0.279 0.000 2.557 19 G HA2 0.192 4.152 3.960 -0.001 0.000 0.302 19 G HA3 0.192 4.152 3.960 -0.001 0.000 0.302 19 G C 0.511 175.366 174.900 -0.074 0.000 1.311 19 G CA -0.497 44.433 45.100 -0.283 0.000 1.030 19 G HN 0.625 nan 8.290 nan 0.000 0.509 20 N N -1.415 117.351 118.700 0.110 0.000 2.696 20 N HA -0.233 4.507 4.740 -0.001 0.000 0.249 20 N C 0.721 176.351 175.510 0.200 0.000 1.090 20 N CA 1.007 54.226 53.050 0.282 0.000 0.716 20 N CB -0.844 37.762 38.487 0.199 0.000 1.020 20 N HN 0.802 nan 8.380 nan 0.000 0.548 21 A N -0.300 122.583 122.820 0.106 0.000 2.185 21 A HA 0.426 4.746 4.320 -0.001 0.000 0.208 21 A C 1.698 179.276 177.584 -0.011 0.000 2.237 21 A CA -0.071 51.996 52.037 0.050 0.000 1.587 21 A CB -0.364 18.666 19.000 0.051 0.000 1.091 21 A HN 0.091 nan 8.150 nan 0.000 0.449 22 L N 1.182 122.394 121.223 -0.019 0.000 2.552 22 L HA 0.003 4.342 4.340 -0.001 0.000 0.227 22 L C 2.036 178.881 176.870 -0.041 0.000 1.146 22 L CA 1.050 55.872 54.840 -0.030 0.000 0.858 22 L CB -0.019 41.998 42.059 -0.070 0.000 0.969 22 L HN 0.751 nan 8.230 nan 0.000 0.451 23 E N 0.563 120.736 120.200 -0.046 0.000 2.474 23 E HA 0.099 4.449 4.350 -0.001 0.000 0.195 23 E C 0.727 177.199 176.600 -0.214 0.000 1.039 23 E CA 0.086 56.495 56.400 0.014 0.000 0.881 23 E CB 0.236 29.989 29.700 0.090 0.000 0.970 23 E HN 0.233 nan 8.360 nan 0.000 0.486 24 A N 2.287 124.769 122.820 -0.563 0.000 2.310 24 A HA 0.334 4.654 4.320 -0.001 0.000 0.260 24 A C -1.486 175.643 177.584 -0.758 0.000 1.112 24 A CA -1.021 50.205 52.037 -1.352 0.000 0.804 24 A CB -0.021 18.275 19.000 -1.173 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 0.035 177.138 177.300 -0.328 0.000 1.153 25 P CA 1.340 64.186 63.100 -0.423 0.000 0.858 25 P CB 0.106 31.624 31.700 -0.302 0.000 0.789 26 N N -1.261 117.297 118.700 -0.237 0.000 2.262 26 N HA 0.102 4.841 4.740 -0.001 0.000 0.295 26 N C -0.776 174.682 175.510 -0.087 0.000 1.161 26 N CA -0.626 52.387 53.050 -0.063 0.000 0.767 26 N CB 1.688 40.156 38.487 -0.032 0.000 1.499 26 N HN -0.044 nan 8.380 nan 0.000 0.476 27 E N 0.072 120.262 120.200 -0.017 0.000 2.493 27 E HA 0.170 4.520 4.350 -0.001 0.000 0.255 27 E C 0.758 177.345 176.600 -0.021 0.000 0.999 27 E CA 0.909 57.293 56.400 -0.026 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 4.665 113.460 108.800 -0.008 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 0.726 175.651 174.900 0.042 0.000 0.996 28 G CA 0.225 45.339 45.100 0.023 0.000 0.626 28 G HN 0.654 nan 8.290 nan 0.000 0.509 29 D N -0.324 120.073 120.400 -0.006 0.000 2.182 29 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 29 D C 1.387 177.854 176.300 0.278 0.000 0.986 29 D CA 1.093 55.115 54.000 0.037 0.000 0.847 29 D CB -0.102 40.619 40.800 -0.131 0.000 0.942 29 D HN 0.612 nan 8.370 nan 0.000 0.467 30 W N -0.200 121.102 121.300 0.003 0.000 3.102 30 W HA 0.471 5.130 4.660 -0.001 0.000 0.401 30 W C 1.387 177.905 176.519 -0.002 0.000 1.070 30 W CA 0.120 57.463 57.345 -0.003 0.000 1.921 30 W CB -0.019 29.441 29.460 0.000 0.000 1.118 30 W HN 0.090 nan 8.180 nan 0.000 0.647 31 G N -0.480 108.437 108.800 0.195 0.000 2.238 31 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 31 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 31 G C -0.339 174.619 174.900 0.097 0.000 0.996 31 G CA -0.077 45.092 45.100 0.114 0.000 0.632 31 G HN -0.021 nan 8.290 nan 0.000 0.503 32 V N 1.311 121.293 119.914 0.113 0.000 2.487 32 V HA 0.702 4.821 4.120 -0.001 0.000 0.298 32 V C 0.049 176.202 176.094 0.098 0.000 1.028 32 V CA -0.811 61.563 62.300 0.124 0.000 0.860 32 V CB 1.950 33.855 31.823 0.136 0.000 0.991 32 V HN 0.297 nan 8.190 nan 0.000 0.427 33 V N 5.847 125.812 119.914 0.085 0.000 2.417 33 V HA 0.452 4.571 4.120 -0.001 0.000 0.291 33 V C 0.098 176.166 176.094 -0.043 0.000 1.024 33 V CA -0.558 61.748 62.300 0.010 0.000 0.861 33 V CB 1.903 33.709 31.823 -0.029 0.000 0.985 33 V HN 0.708 nan 8.190 nan 0.000 0.436 34 I N 5.738 126.261 120.570 -0.079 0.000 2.471 34 I HA 0.123 4.293 4.170 -0.001 0.000 0.294 34 I C 0.599 176.395 176.117 -0.536 0.000 1.123 34 I CA 0.107 61.281 61.300 -0.211 0.000 1.336 34 I CB -0.107 37.850 38.000 -0.071 0.000 1.430 34 I HN 0.567 nan 8.210 nan 0.000 0.533 35 K N 4.614 124.281 120.400 -1.223 0.000 2.205 35 K HA 0.119 4.438 4.320 -0.001 0.000 0.279 35 K C 0.523 176.660 176.600 -0.772 0.000 1.027 35 K CA -0.588 55.129 56.287 -0.951 0.000 0.932 35 K CB 1.267 33.134 32.500 -1.055 0.000 1.032 35 K HN 0.398 nan 8.250 nan 0.000 0.466 36 D N 2.270 122.470 120.400 -0.333 0.000 2.158 36 D HA -0.239 4.401 4.640 -0.001 0.000 0.197 36 D C 1.623 177.879 176.300 -0.073 0.000 0.995 36 D CA 1.512 55.473 54.000 -0.066 0.000 0.846 36 D CB 0.254 41.077 40.800 0.038 0.000 0.941 36 D HN 0.729 nan 8.370 nan 0.000 0.456 37 E N -1.266 118.851 120.200 -0.138 0.000 2.171 37 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 37 E C 1.658 178.273 176.600 0.025 0.000 0.997 37 E CA 0.733 57.116 56.400 -0.029 0.000 0.810 37 E CB -0.169 29.523 29.700 -0.013 0.000 0.738 37 E HN 0.321 nan 8.360 nan 0.000 0.467 38 F N -0.015 119.730 119.950 -0.342 0.000 2.154 38 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 38 F C 1.931 177.411 175.800 -0.533 0.000 1.087 38 F CA 0.884 58.550 58.000 -0.557 0.000 1.274 38 F CB -1.067 37.413 39.000 -0.866 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.373 120.340 119.950 0.029 0.000 2.234 39 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 39 F C 2.231 178.044 175.800 0.022 0.000 1.087 39 F CA 0.828 58.820 58.000 -0.012 0.000 1.340 39 F CB -1.045 37.951 39.000 -0.007 0.000 1.031 39 F HN -0.034 nan 8.300 nan 0.000 0.500 40 D N 0.488 121.002 120.400 0.189 0.000 2.097 40 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 40 D C 2.482 178.871 176.300 0.148 0.000 0.984 40 D CA 1.309 55.398 54.000 0.149 0.000 0.826 40 D CB -0.417 40.457 40.800 0.123 0.000 0.973 40 D HN 0.257 nan 8.370 nan 0.000 0.460 41 I N 0.918 121.562 120.570 0.124 0.000 2.163 41 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 41 I C 2.467 178.768 176.117 0.308 0.000 1.085 41 I CA 0.896 62.295 61.300 0.165 0.000 1.347 41 I CB -0.143 37.828 38.000 -0.048 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.266 120.942 120.570 0.177 0.000 2.286 42 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 42 I C 2.526 178.832 176.117 0.315 0.000 1.104 42 I CA 1.006 62.467 61.300 0.268 0.000 1.397 42 I CB -0.222 37.747 38.000 -0.052 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.459 121.987 120.400 0.212 0.000 2.057 43 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 43 K C 1.853 178.530 176.600 0.129 0.000 1.050 43 K CA 1.587 57.974 56.287 0.165 0.000 0.935 43 K CB -0.178 32.401 32.500 0.133 0.000 0.715 43 K HN 0.277 nan 8.250 nan 0.000 0.439 44 E N -0.678 119.607 120.200 0.142 0.000 2.204 44 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 44 E C 1.518 178.149 176.600 0.052 0.000 0.990 44 E CA 0.948 57.412 56.400 0.105 0.000 0.821 44 E CB -0.078 29.706 29.700 0.140 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.054 122.803 122.820 0.061 0.000 2.208 45 A HA 0.220 4.540 4.320 -0.001 0.000 0.209 45 A C 1.731 179.141 177.584 -0.290 0.000 1.161 45 A CA 0.940 52.872 52.037 -0.174 0.000 0.782 45 A CB -0.005 18.779 19.000 -0.361 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.298 106.407 108.800 -0.157 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 -0.034 174.712 174.900 -0.257 0.000 0.995 46 G CA -0.173 44.795 45.100 -0.220 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.186 121.102 119.950 -0.057 0.000 2.459 47 F HA 0.550 5.076 4.527 -0.001 0.000 0.346 47 F C 1.702 177.467 175.800 -0.058 0.000 1.128 47 F CA 0.742 58.695 58.000 -0.078 0.000 1.268 47 F CB 1.688 40.653 39.000 -0.059 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.695 116.461 115.700 0.109 0.000 2.470 48 S HA -0.009 4.461 4.470 -0.001 0.000 0.222 48 S C 0.046 174.744 174.600 0.164 0.000 1.024 48 S CA 0.252 58.509 58.200 0.096 0.000 0.931 48 S CB -0.309 62.926 63.200 0.057 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.741 118.369 119.070 0.066 0.000 2.990 49 H HA 0.609 5.164 4.556 -0.001 0.000 0.343 49 H C -1.321 174.047 175.328 0.067 0.000 1.270 49 H CA -0.597 55.478 56.048 0.046 0.000 1.118 49 H CB 1.299 31.042 29.762 -0.031 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.158 119.840 119.914 0.141 0.000 2.680 50 V HA 0.632 4.752 4.120 -0.001 0.000 0.309 50 V C 0.043 176.316 176.094 0.298 0.000 1.052 50 V CA -1.126 61.231 62.300 0.096 0.000 0.908 50 V CB 1.807 33.716 31.823 0.144 0.000 1.001 50 V HN 0.902 nan 8.190 nan 0.000 0.431 51 R N 4.128 124.786 120.500 0.263 0.000 2.294 51 R HA 0.645 4.985 4.340 -0.001 0.000 0.319 51 R C -1.159 175.272 176.300 0.219 0.000 0.984 51 R CA -0.741 55.555 56.100 0.327 0.000 0.861 51 R CB 1.233 31.788 30.300 0.425 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.961 127.657 120.570 0.210 0.000 2.388 52 I HA 0.314 4.484 4.170 -0.001 0.000 0.281 52 I C -2.289 173.904 176.117 0.126 0.000 1.046 52 I CA -3.022 58.362 61.300 0.139 0.000 1.187 52 I CB 1.063 39.135 38.000 0.119 0.000 1.351 52 I HN 0.433 nan 8.210 nan 0.000 0.472 53 P HA 0.285 nan 4.420 nan 0.000 0.267 53 P C -0.438 176.839 177.300 -0.038 0.000 1.209 53 P CA 0.324 63.378 63.100 -0.076 0.000 0.763 53 P CB 0.608 32.060 31.700 -0.414 0.000 0.816 54 I N 3.198 123.794 120.570 0.044 0.000 2.499 54 I HA 0.379 4.549 4.170 -0.001 0.000 0.288 54 I C 0.504 176.592 176.117 -0.048 0.000 1.048 54 I CA -0.821 60.426 61.300 -0.089 0.000 1.062 54 I CB 2.511 40.326 38.000 -0.308 0.000 1.238 54 I HN 0.091 nan 8.210 nan 0.000 0.426 55 R N 4.833 125.281 120.500 -0.087 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 -0.195 0.000 1.174 55 R CA -0.181 55.883 56.100 -0.059 0.000 1.118 55 R CB 0.324 30.576 30.300 -0.079 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.097 122.346 121.300 -0.085 0.000 2.518 56 W HA -0.112 4.548 4.660 -0.001 0.000 0.273 56 W C 2.261 178.550 176.519 -0.382 0.000 1.247 56 W CA 0.956 58.185 57.345 -0.193 0.000 1.288 56 W CB 0.103 29.431 29.460 -0.220 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.565 114.968 115.700 -0.278 0.000 2.419 57 S HA -0.179 4.291 4.470 -0.001 0.000 0.233 57 S C 1.519 175.846 174.600 -0.454 0.000 1.016 57 S CA 1.607 59.484 58.200 -0.538 0.000 0.974 57 S CB -1.259 61.367 63.200 -0.957 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.832 112.391 114.554 -0.553 0.000 3.163 58 T HA 0.231 4.580 4.350 -0.001 0.000 0.252 58 T C 0.398 174.485 174.700 -1.022 0.000 1.056 58 T CA -0.199 61.473 62.100 -0.713 0.000 0.947 58 T CB -0.304 68.117 68.868 -0.746 0.000 1.016 58 T HN 0.566 nan 8.240 nan 0.000 0.554 59 H N 0.392 119.152 119.070 -0.517 0.000 2.777 59 H HA 0.698 5.253 4.556 -0.001 0.000 0.244 59 H C 0.038 175.135 175.328 -0.385 0.000 1.185 59 H CA -0.395 55.315 56.048 -0.564 0.000 0.945 59 H CB 0.546 29.652 29.762 -1.093 0.000 1.994 59 H HN 0.521 nan 8.280 nan 0.000 0.638 60 A N 0.237 122.887 122.820 -0.283 0.000 2.539 60 A HA 0.542 4.862 4.320 -0.001 0.000 0.296 60 A C -1.329 176.108 177.584 -0.246 0.000 1.073 60 A CA -0.687 51.218 52.037 -0.220 0.000 0.700 60 A CB 1.376 20.324 19.000 -0.086 0.000 1.296 60 A HN 0.158 nan 8.150 nan 0.000 0.405 61 Y N 0.497 120.816 120.300 0.033 0.000 2.457 61 Y HA 0.279 4.829 4.550 -0.001 0.000 0.341 61 Y C 1.656 177.584 175.900 0.046 0.000 1.240 61 Y CA 0.934 59.055 58.100 0.034 0.000 1.437 61 Y CB 1.073 39.566 38.460 0.055 0.000 1.328 61 Y HN 0.798 nan 8.280 nan 0.000 0.588 62 A N 2.758 125.632 122.820 0.089 0.000 2.016 62 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 62 A C -0.101 177.307 177.584 -0.294 0.000 1.162 62 A CA 0.817 52.727 52.037 -0.211 0.000 0.662 62 A CB -0.264 18.392 19.000 -0.573 0.000 0.812 62 A HN 0.540 nan 8.150 nan 0.000 0.450 63 F N -1.172 118.846 119.950 0.114 0.000 2.556 63 F HA 0.522 5.049 4.527 -0.001 0.000 0.327 63 F C -2.455 172.933 175.800 -0.687 0.000 1.059 63 F CA -3.117 54.783 58.000 -0.167 0.000 0.953 63 F CB 0.713 39.656 39.000 -0.096 0.000 1.227 63 F HN -0.229 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 -0.563 61.997 63.100 -0.900 0.000 0.763 64 P CB -0.017 31.425 31.700 -0.430 0.000 0.807 65 P HA 0.076 nan 4.420 nan 0.000 0.256 65 P C -0.698 176.620 177.300 0.029 0.000 1.384 65 P CA -0.327 62.698 63.100 -0.125 0.000 0.879 65 P CB -0.212 31.479 31.700 -0.014 0.000 1.403 66 Y N -1.642 118.734 120.300 0.126 0.000 3.168 66 Y HA -0.250 4.299 4.550 -0.001 0.000 0.207 66 Y C 0.711 176.690 175.900 0.133 0.000 1.280 66 Y CA 0.142 58.319 58.100 0.128 0.000 1.235 66 Y CB -2.755 35.753 38.460 0.079 0.000 1.370 66 Y HN 0.136 nan 8.280 nan 0.000 0.537 67 K N 1.250 121.845 120.400 0.326 0.000 2.379 67 K HA 0.342 4.661 4.320 -0.001 0.000 0.284 67 K C 0.290 177.026 176.600 0.227 0.000 1.044 67 K CA -0.312 56.149 56.287 0.290 0.000 0.974 67 K CB 0.358 33.044 32.500 0.311 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.113 125.752 120.570 0.115 0.000 2.588 68 I HA -0.023 4.146 4.170 -0.001 0.000 0.283 68 I C 0.721 176.884 176.117 0.077 0.000 1.119 68 I CA 0.047 61.340 61.300 -0.012 0.000 1.419 68 I CB 0.757 38.571 38.000 -0.310 0.000 1.394 68 I HN 0.564 nan 8.210 nan 0.000 0.562 69 M N 5.389 125.004 119.600 0.024 0.000 2.252 69 M HA -0.036 4.443 4.480 -0.001 0.000 0.348 69 M C 1.055 177.469 176.300 0.190 0.000 1.334 69 M CA 0.141 55.491 55.300 0.083 0.000 1.071 69 M CB 0.292 32.892 32.600 0.000 0.000 1.763 69 M HN 0.511 nan 8.290 nan 0.000 0.452 70 D N 1.688 122.214 120.400 0.210 0.000 2.123 70 D HA -0.173 4.467 4.640 -0.001 0.000 0.196 70 D C 1.803 178.223 176.300 0.200 0.000 0.992 70 D CA 1.443 55.582 54.000 0.232 0.000 0.833 70 D CB -0.154 40.744 40.800 0.163 0.000 0.954 70 D HN 0.577 nan 8.370 nan 0.000 0.455 71 R N -0.633 119.955 120.500 0.147 0.000 2.096 71 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 71 R C 2.227 178.590 176.300 0.105 0.000 1.127 71 R CA 0.911 57.076 56.100 0.108 0.000 0.968 71 R CB -0.374 29.975 30.300 0.082 0.000 0.861 71 R HN 0.139 nan 8.270 nan 0.000 0.440 72 F N -0.040 119.875 119.950 -0.060 0.000 2.206 72 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 72 F C 1.625 177.393 175.800 -0.053 0.000 1.090 72 F CA 0.895 58.779 58.000 -0.194 0.000 1.323 72 F CB -0.254 38.517 39.000 -0.380 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.249 121.240 119.950 0.069 0.000 2.126 73 F HA -0.173 4.354 4.527 -0.001 0.000 0.299 73 F C 2.334 178.125 175.800 -0.015 0.000 1.096 73 F CA 1.482 59.524 58.000 0.071 0.000 1.255 73 F CB -0.797 38.269 39.000 0.110 0.000 0.997 73 F HN -0.089 nan 8.300 nan 0.000 0.479 74 K N -0.688 119.820 120.400 0.180 0.000 2.097 74 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 74 K C 2.225 178.829 176.600 0.007 0.000 1.050 74 K CA 1.128 57.468 56.287 0.089 0.000 0.938 74 K CB -0.167 32.374 32.500 0.069 0.000 0.718 74 K HN -0.017 nan 8.250 nan 0.000 0.442 75 R N 1.369 121.808 120.500 -0.102 0.000 2.073 75 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 75 R C 1.917 178.080 176.300 -0.229 0.000 1.134 75 R CA 1.378 57.361 56.100 -0.195 0.000 0.952 75 R CB -0.781 29.332 30.300 -0.312 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.300 121.012 119.914 -0.335 0.000 2.343 76 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 76 V C 1.701 177.802 176.094 0.012 0.000 1.051 76 V CA 2.204 64.370 62.300 -0.223 0.000 1.036 76 V CB -0.668 31.024 31.823 -0.218 0.000 0.654 76 V HN 0.312 nan 8.190 nan 0.000 0.451 77 D N -0.054 120.437 120.400 0.151 0.000 2.133 77 D HA -0.243 4.397 4.640 -0.001 0.000 0.192 77 D C 2.184 178.557 176.300 0.120 0.000 1.001 77 D CA 1.849 55.979 54.000 0.217 0.000 0.844 77 D CB -0.237 40.700 40.800 0.229 0.000 0.944 77 D HN 0.610 nan 8.370 nan 0.000 0.447 78 E N 0.076 120.310 120.200 0.057 0.000 2.110 78 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 78 E C 2.026 178.645 176.600 0.032 0.000 0.988 78 E CA 0.730 57.151 56.400 0.035 0.000 0.804 78 E CB 0.184 29.890 29.700 0.011 0.000 0.745 78 E HN 0.058 nan 8.360 nan 0.000 0.458 79 V N 1.114 121.042 119.914 0.023 0.000 2.323 79 V HA -0.243 3.876 4.120 -0.001 0.000 0.244 79 V C 2.349 178.408 176.094 -0.058 0.000 1.041 79 V CA 1.539 63.887 62.300 0.080 0.000 1.025 79 V CB -0.361 31.500 31.823 0.064 0.000 0.656 79 V HN 0.322 nan 8.190 nan 0.000 0.451 80 I N 0.797 121.334 120.570 -0.056 0.000 2.163 80 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 80 I C 2.434 178.489 176.117 -0.103 0.000 1.085 80 I CA 2.345 63.597 61.300 -0.081 0.000 1.347 80 I CB -0.569 37.389 38.000 -0.069 0.000 1.044 80 I HN 0.428 nan 8.210 nan 0.000 0.408 81 N N 1.101 119.786 118.700 -0.024 0.000 2.166 81 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 81 N C 1.912 177.330 175.510 -0.154 0.000 1.019 81 N CA 1.610 54.635 53.050 -0.042 0.000 0.856 81 N CB -0.302 38.196 38.487 0.018 0.000 0.993 81 N HN 0.280 nan 8.380 nan 0.000 0.426 82 G N -0.410 108.260 108.800 -0.216 0.000 2.418 82 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 82 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 82 G C 1.533 175.991 174.900 -0.737 0.000 1.158 82 G CA 0.938 45.861 45.100 -0.296 0.000 0.771 82 G HN 0.504 nan 8.290 nan 0.000 0.545 83 A N 0.481 122.565 122.820 -1.227 0.000 1.872 83 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 83 A C 2.410 179.773 177.584 -0.368 0.000 1.187 83 A CA 0.975 52.371 52.037 -1.067 0.000 0.614 83 A CB -0.404 18.062 19.000 -0.890 0.000 0.826 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 L N -0.364 120.713 121.223 -0.244 0.000 2.127 84 L HA -0.218 4.122 4.340 -0.001 0.000 0.211 84 L C 2.606 179.425 176.870 -0.085 0.000 1.089 84 L CA 1.836 56.613 54.840 -0.105 0.000 0.757 84 L CB -0.398 41.623 42.059 -0.064 0.000 0.899 84 L HN 0.453 nan 8.230 nan 0.000 0.434 85 K N 0.354 120.689 120.400 -0.109 0.000 2.209 85 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 85 K C 1.856 178.439 176.600 -0.028 0.000 1.048 85 K CA 1.140 57.390 56.287 -0.061 0.000 0.940 85 K CB 0.155 32.622 32.500 -0.054 0.000 0.729 85 K HN 0.091 nan 8.250 nan 0.000 0.451 86 R N -0.914 119.569 120.500 -0.029 0.000 2.310 86 R HA 0.097 4.437 4.340 -0.001 0.000 0.202 86 R C 0.841 177.155 176.300 0.024 0.000 0.933 86 R CA 0.734 56.847 56.100 0.022 0.000 1.054 86 R CB 0.357 30.699 30.300 0.071 0.000 0.985 86 R HN 0.454 nan 8.270 nan 0.000 0.489 87 G N 0.098 108.902 108.800 0.006 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 -0.088 174.834 174.900 0.037 0.000 0.981 87 G CA -0.101 45.010 45.100 0.018 0.000 0.665 87 G HN 0.219 nan 8.290 nan 0.000 0.528 88 L N 0.713 121.956 121.223 0.034 0.000 2.371 88 L HA 0.649 4.988 4.340 -0.001 0.000 0.272 88 L C 1.214 178.132 176.870 0.080 0.000 1.124 88 L CA -0.211 54.669 54.840 0.068 0.000 0.816 88 L CB 1.178 43.278 42.059 0.069 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.425 126.330 122.820 0.141 0.000 2.366 89 A HA 0.615 4.934 4.320 -0.001 0.000 0.249 89 A C -0.409 177.294 177.584 0.197 0.000 1.084 89 A CA -0.315 51.834 52.037 0.188 0.000 0.794 89 A CB 0.690 19.820 19.000 0.217 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.334 121.380 119.914 0.221 0.000 2.577 90 V HA 0.399 4.519 4.120 -0.001 0.000 0.303 90 V C -0.630 175.617 176.094 0.254 0.000 1.042 90 V CA -0.545 61.873 62.300 0.196 0.000 0.872 90 V CB 1.700 33.585 31.823 0.103 0.000 0.998 90 V HN 0.638 nan 8.190 nan 0.000 0.423 91 V N 6.179 126.235 119.914 0.235 0.000 2.347 91 V HA 0.537 4.657 4.120 -0.001 0.000 0.280 91 V C -0.031 176.246 176.094 0.305 0.000 1.021 91 V CA -0.394 62.066 62.300 0.267 0.000 0.847 91 V CB 1.342 33.301 31.823 0.225 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.188 123.971 120.570 0.354 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 0.497 0.000 0.995 92 I CA -0.435 61.084 61.300 0.366 0.000 1.148 92 I CB 2.105 40.287 38.000 0.303 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.594 123.587 118.700 0.488 0.000 3.157 93 N HA 0.570 5.310 4.740 -0.001 0.000 0.291 93 N C -1.436 174.410 175.510 0.561 0.000 1.515 93 N CA -0.914 52.481 53.050 0.576 0.000 0.807 93 N CB 1.337 40.144 38.487 0.533 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N -0.237 120.674 120.570 0.569 0.000 2.378 94 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 94 I C -0.883 175.513 176.117 0.465 0.000 0.992 94 I CA -0.540 61.085 61.300 0.541 0.000 1.154 94 I CB 1.126 39.441 38.000 0.526 0.000 1.315 94 I HN 0.643 nan 8.210 nan 0.000 0.448 95 H N 4.735 123.955 119.070 0.250 0.000 2.894 95 H HA 0.353 4.909 4.556 -0.001 0.000 0.367 95 H C -0.468 174.913 175.328 0.088 0.000 1.144 95 H CA -0.270 55.837 56.048 0.097 0.000 1.180 95 H CB 0.954 30.757 29.762 0.068 0.000 1.758 95 H HN 0.567 nan 8.280 nan 0.000 0.541 96 H N 2.503 121.629 119.070 0.094 0.000 2.713 96 H HA -0.263 4.293 4.556 -0.001 0.000 0.311 96 H C -0.848 174.566 175.328 0.142 0.000 1.175 96 H CA 0.759 56.896 56.048 0.147 0.000 1.143 96 H CB -1.556 28.345 29.762 0.231 0.000 1.434 96 H HN 0.403 nan 8.280 nan 0.000 0.418 97 Y N 2.590 122.928 120.300 0.062 0.000 2.636 97 Y HA 0.114 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 -0.018 0.000 1.498 97 Y CB 0.164 38.622 38.460 -0.002 0.000 1.362 97 Y HN 0.168 nan 8.280 nan 0.000 0.494 98 E N 2.592 122.907 120.200 0.193 0.000 2.072 98 E HA -0.190 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 1.289 57.708 56.400 0.032 0.000 0.801 98 E CB 0.242 29.977 29.700 0.060 0.000 0.750 98 E HN 0.686 nan 8.360 nan 0.000 0.452 99 E N 0.903 121.008 120.200 -0.157 0.000 2.150 99 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 99 E C 1.957 178.170 176.600 -0.644 0.000 0.985 99 E CA 0.215 56.366 56.400 -0.415 0.000 0.814 99 E CB -0.217 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 0.041 120.733 121.223 -0.885 0.000 2.046 100 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 100 L C 1.802 178.354 176.870 -0.531 0.000 1.077 100 L CA 1.612 55.930 54.840 -0.870 0.000 0.747 100 L CB -0.236 41.018 42.059 -1.342 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.610 118.687 119.600 -0.505 0.000 2.159 101 M HA -0.130 4.349 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 1.328 56.316 55.300 -0.519 0.000 1.110 101 M CB -1.545 30.601 32.600 -0.757 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.006 118.555 118.700 -0.253 0.000 2.395 102 N HA -0.049 4.691 4.740 -0.001 0.000 0.175 102 N C 0.114 175.564 175.510 -0.099 0.000 1.029 102 N CA 0.772 53.737 53.050 -0.142 0.000 0.897 102 N CB 0.164 38.598 38.487 -0.089 0.000 0.991 102 N HN 0.261 nan 8.380 nan 0.000 0.441 103 D N -0.687 119.647 120.400 -0.109 0.000 2.945 103 D HA 0.201 4.841 4.640 -0.001 0.000 0.340 103 D C -2.067 174.225 176.300 -0.013 0.000 1.240 103 D CA -1.696 52.297 54.000 -0.012 0.000 0.749 103 D CB 0.809 41.670 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 1.063 178.342 177.300 -0.035 0.000 1.149 104 P CA 0.930 63.969 63.100 -0.102 0.000 0.817 104 P CB 0.665 32.296 31.700 -0.116 0.000 0.785 105 E N 0.222 120.414 120.200 -0.014 0.000 2.077 105 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 105 E C 2.055 178.657 176.600 0.003 0.000 0.989 105 E CA 1.273 57.673 56.400 0.001 0.000 0.800 105 E CB -0.592 29.110 29.700 0.004 0.000 0.746 105 E HN 0.438 nan 8.360 nan 0.000 0.452 106 E N -0.761 119.437 120.200 -0.003 0.000 2.140 106 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 106 E C 1.586 178.108 176.600 -0.130 0.000 0.973 106 E CA 0.405 56.770 56.400 -0.058 0.000 0.829 106 E CB 0.100 29.747 29.700 -0.089 0.000 0.781 106 E HN 0.391 nan 8.360 nan 0.000 0.466 107 H N 0.362 119.393 119.070 -0.065 0.000 2.539 107 H HA 0.054 4.609 4.556 -0.001 0.000 0.267 107 H C 1.867 177.149 175.328 -0.078 0.000 0.982 107 H CA 0.467 56.452 56.048 -0.105 0.000 1.146 107 H CB 0.478 30.075 29.762 -0.275 0.000 1.382 107 H HN 0.070 nan 8.280 nan 0.000 0.577 108 K N 1.604 122.029 120.400 0.041 0.000 2.009 108 K HA -0.219 4.101 4.320 -0.001 0.000 0.210 108 K C 1.930 178.609 176.600 0.133 0.000 1.049 108 K CA 1.843 58.191 56.287 0.101 0.000 0.929 108 K CB 0.194 32.738 32.500 0.073 0.000 0.714 108 K HN 0.033 nan 8.250 nan 0.000 0.440 109 E N 0.366 120.600 120.200 0.056 0.000 2.204 109 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 109 E C 2.018 178.511 176.600 -0.178 0.000 0.989 109 E CA 1.006 57.426 56.400 0.034 0.000 0.824 109 E CB 0.017 29.779 29.700 0.102 0.000 0.756 109 E HN 0.282 nan 8.360 nan 0.000 0.477 110 R N -0.865 119.375 120.500 -0.433 0.000 2.073 110 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 110 R C 2.128 178.328 176.300 -0.166 0.000 1.134 110 R CA 1.465 57.055 56.100 -0.850 0.000 0.952 110 R CB -0.514 29.409 30.300 -0.630 0.000 0.850 110 R HN 0.276 nan 8.270 nan 0.000 0.433 111 F N 1.302 121.266 119.950 0.024 0.000 2.091 111 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 111 F C 1.686 177.567 175.800 0.135 0.000 1.103 111 F CA 1.687 59.794 58.000 0.179 0.000 1.228 111 F CB -0.294 38.816 39.000 0.184 0.000 0.984 111 F HN 0.015 nan 8.300 nan 0.000 0.477 112 L N -0.270 120.980 121.223 0.046 0.000 2.141 112 L HA -0.135 4.204 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 -1.173 40.942 42.059 0.093 0.000 0.908 112 L HN 0.253 nan 8.230 nan 0.000 0.437 113 A N 0.184 122.986 122.820 -0.029 0.000 1.969 113 A HA -0.124 4.195 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 1.199 53.247 52.037 0.019 0.000 0.635 113 A CB -0.533 18.560 19.000 0.155 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.793 118.318 121.223 -0.187 0.000 2.027 114 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 114 L C 2.580 179.140 176.870 -0.517 0.000 1.074 114 L CA 1.391 56.004 54.840 -0.379 0.000 0.745 114 L CB -0.550 41.227 42.059 -0.470 0.000 0.898 114 L HN 0.601 nan 8.230 nan 0.000 0.433 115 W N 0.629 121.662 121.300 -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 0.100 29.282 29.460 -0.463 0.000 1.120 115 W HN 0.066 nan 8.180 nan 0.000 0.551 116 K N 0.440 120.853 120.400 0.023 0.000 2.057 116 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 116 K C 1.892 178.473 176.600 -0.031 0.000 1.049 116 K CA 1.725 58.020 56.287 0.013 0.000 0.931 116 K CB -0.199 32.315 32.500 0.022 0.000 0.714 116 K HN 0.196 nan 8.250 nan 0.000 0.440 117 Q N 0.133 119.893 119.800 -0.066 0.000 2.119 117 Q HA -0.096 4.244 4.340 -0.001 0.000 0.201 117 Q C 2.134 178.071 176.000 -0.106 0.000 0.972 117 Q CA 1.438 57.216 55.803 -0.042 0.000 0.847 117 Q CB -0.020 28.751 28.738 0.054 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 -0.234 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 -0.284 0.000 1.081 118 I CA 0.964 62.063 61.300 -0.336 0.000 1.353 118 I CB -0.451 37.074 38.000 -0.792 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 3.991 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 -1.057 119.293 120.400 -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 -0.188 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 -0.426 0.000 2.115 121 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 121 R C 0.935 176.859 176.300 -0.627 0.000 1.100 121 R CA 1.012 56.679 56.100 -0.721 0.000 0.980 121 R CB -0.045 29.419 30.300 -1.393 0.000 0.875 121 R HN 0.275 nan 8.270 nan 0.000 0.445 122 Y N 0.401 120.606 120.300 -0.159 0.000 2.507 122 Y HA 0.155 4.704 4.550 -0.001 0.000 0.254 122 Y C 1.342 177.383 175.900 0.235 0.000 1.171 122 Y CA -0.364 57.646 58.100 -0.151 0.000 1.238 122 Y CB 0.264 38.561 38.460 -0.272 0.000 1.148 122 Y HN 0.062 nan 8.280 nan 0.000 0.525 123 K N -0.510 120.101 120.400 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 2.095 58.637 56.287 0.425 0.000 0.933 123 K CB -0.049 32.593 32.500 0.237 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.491 120.138 120.400 0.382 0.000 2.363 124 D HA 0.079 4.719 4.640 -0.001 0.000 0.214 124 D C -0.432 176.072 176.300 0.340 0.000 1.093 124 D CA -0.079 54.090 54.000 0.282 0.000 0.837 124 D CB 0.023 40.922 40.800 0.163 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.128 121.601 120.300 0.288 0.000 2.357 125 Y HA 0.175 4.724 4.550 -0.001 0.000 0.340 125 Y C -1.586 174.468 175.900 0.255 0.000 1.260 125 Y CA -1.924 56.317 58.100 0.235 0.000 1.425 125 Y CB -0.259 38.326 38.460 0.209 0.000 1.326 125 Y HN -0.128 nan 8.280 nan 0.000 0.580 126 P HA -0.036 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 0.314 63.468 63.100 0.090 0.000 0.781 126 P CB 0.483 32.199 31.700 0.027 0.000 0.877 127 E N -0.206 119.960 120.200 -0.057 0.000 2.516 127 E HA -0.082 4.268 4.350 -0.001 0.000 0.199 127 E C 0.868 177.325 176.600 -0.238 0.000 1.069 127 E CA 0.986 57.271 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 -0.801 113.692 114.554 -0.103 0.000 3.144 128 T HA 0.141 4.490 4.350 -0.001 0.000 0.249 128 T C 0.371 175.080 174.700 0.015 0.000 1.089 128 T CA -0.326 61.755 62.100 -0.033 0.000 0.989 128 T CB -0.046 68.865 68.868 0.072 0.000 0.992 128 T HN -0.052 nan 8.240 nan 0.000 0.540 129 L N 1.665 122.831 121.223 -0.095 0.000 2.275 129 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 129 L C -1.461 175.195 176.870 -0.358 0.000 1.046 129 L CA -1.227 53.569 54.840 -0.074 0.000 0.805 129 L CB 0.386 42.390 42.059 -0.093 0.000 1.193 129 L HN 0.072 nan 8.230 nan 0.000 0.426 130 F N 4.759 124.630 119.950 -0.130 0.000 2.480 130 F HA 0.522 5.048 4.527 -0.001 0.000 0.329 130 F C -0.559 175.304 175.800 0.105 0.000 1.091 130 F CA -0.456 57.463 58.000 -0.134 0.000 0.972 130 F CB 1.378 40.318 39.000 -0.099 0.000 1.150 130 F HN 0.189 nan 8.300 nan 0.000 0.467 131 F N 1.463 121.556 119.950 0.239 0.000 2.334 131 F HA 0.274 4.801 4.527 -0.001 0.000 0.367 131 F C 0.323 176.270 175.800 0.244 0.000 1.115 131 F CA -1.519 56.647 58.000 0.275 0.000 1.116 131 F CB 0.864 39.916 39.000 0.087 0.000 1.230 131 F HN 0.438 nan 8.300 nan 0.000 0.484 132 E N 4.102 124.662 120.200 0.600 0.000 2.115 132 E HA 0.284 4.633 4.350 -0.001 0.000 0.282 132 E C 0.896 177.860 176.600 0.606 0.000 0.987 132 E CA -0.228 56.468 56.400 0.492 0.000 0.797 132 E CB 0.729 30.720 29.700 0.485 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.758 124.569 120.570 0.403 0.000 2.118 133 I HA -0.193 3.977 4.170 -0.001 0.000 0.241 133 I C 0.675 177.334 176.117 0.903 0.000 1.070 133 I CA 1.122 62.700 61.300 0.464 0.000 1.327 133 I CB -0.100 38.107 38.000 0.346 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.017 121.571 121.223 0.608 0.000 2.641 134 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 134 L C -0.749 176.159 176.870 0.064 0.000 0.926 134 L CA -0.479 54.581 54.840 0.366 0.000 0.917 134 L CB 1.300 43.462 42.059 0.172 0.000 1.361 134 L HN -0.023 nan 8.230 nan 0.000 0.417 135 N N 3.523 122.260 118.700 0.061 0.000 2.468 135 N HA 0.166 4.906 4.740 -0.001 0.000 0.265 135 N C -0.597 174.758 175.510 -0.257 0.000 1.199 135 N CA 0.637 53.645 53.050 -0.069 0.000 0.928 135 N CB 0.348 38.709 38.487 -0.211 0.000 1.059 135 N HN 0.650 nan 8.380 nan 0.000 0.467 136 E N 0.429 120.455 120.200 -0.290 0.000 2.202 136 E HA -0.207 4.143 4.350 -0.001 0.000 0.169 136 E C -2.171 174.186 176.600 -0.405 0.000 1.536 136 E CA -0.109 56.111 56.400 -0.298 0.000 0.664 136 E CB -1.199 28.455 29.700 -0.076 0.000 1.064 136 E HN 0.590 nan 8.360 nan 0.000 0.327 137 P HA -0.063 nan 4.420 nan 0.000 0.264 137 P C -0.269 176.658 177.300 -0.623 0.000 1.193 137 P CA 0.909 63.539 63.100 -0.784 0.000 0.763 137 P CB 0.484 31.453 31.700 -1.219 0.000 0.810 138 H N 0.698 119.341 119.070 -0.712 0.000 2.918 138 H HA 0.535 5.090 4.556 -0.001 0.000 0.303 138 H C 0.451 175.454 175.328 -0.542 0.000 1.380 138 H CA -0.503 55.061 56.048 -0.806 0.000 1.134 138 H CB 0.556 29.263 29.762 -1.758 0.000 1.842 138 H HN 0.676 nan 8.280 nan 0.000 0.533 139 G N 0.970 109.630 108.800 -0.234 0.000 2.536 139 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.280 139 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.280 139 G C 0.535 175.359 174.900 -0.128 0.000 1.152 139 G CA 0.619 45.652 45.100 -0.112 0.000 0.970 139 G HN 0.663 nan 8.290 nan 0.000 0.549 140 N N 0.270 118.885 118.700 -0.141 0.000 2.459 140 N HA 0.024 4.763 4.740 -0.001 0.000 0.181 140 N C 1.224 176.656 175.510 -0.129 0.000 1.046 140 N CA 0.791 53.776 53.050 -0.108 0.000 0.904 140 N CB -0.183 38.251 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 0.570 177.356 176.870 -0.140 0.000 1.223 141 L CA -0.182 54.544 54.840 -0.189 0.000 1.093 141 L CB -0.873 41.005 42.059 -0.302 0.000 1.349 141 L HN 0.054 nan 8.230 nan 0.000 0.427 142 T N 1.688 116.207 114.554 -0.059 0.000 2.766 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.295 142 T C -1.563 173.165 174.700 0.047 0.000 1.024 142 T CA -1.267 60.821 62.100 -0.019 0.000 1.018 142 T CB 0.450 69.319 68.868 0.000 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 1.537 178.917 177.300 0.133 0.000 1.157 143 P CA 1.439 64.616 63.100 0.128 0.000 0.880 143 P CB 0.034 31.787 31.700 0.089 0.000 0.791 144 E N 0.186 120.433 120.200 0.078 0.000 2.051 144 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 144 E C 1.793 178.423 176.600 0.050 0.000 0.991 144 E CA 1.392 57.825 56.400 0.055 0.000 0.799 144 E CB -0.247 29.475 29.700 0.038 0.000 0.748 144 E HN 0.119 nan 8.360 nan 0.000 0.449 145 K N 0.115 120.549 120.400 0.057 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 0.098 0.000 1.049 145 K CA 1.306 57.623 56.287 0.051 0.000 0.936 145 K CB -0.394 32.121 32.500 0.026 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.312 123.569 121.300 -0.072 0.000 2.381 146 W HA -0.197 4.462 4.660 -0.001 0.000 0.301 146 W C 1.150 177.649 176.519 -0.034 0.000 1.205 146 W CA 0.958 58.257 57.345 -0.077 0.000 1.285 146 W CB -0.118 29.285 29.460 -0.094 0.000 1.133 146 W HN 0.108 nan 8.180 nan 0.000 0.521 147 N N 1.008 119.608 118.700 -0.166 0.000 2.149 147 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 147 N C 1.492 176.874 175.510 -0.213 0.000 1.019 147 N CA 2.192 55.088 53.050 -0.258 0.000 0.857 147 N CB -0.704 37.730 38.487 -0.087 0.000 0.997 147 N HN 0.453 nan 8.380 nan 0.000 0.426 148 E N 0.055 120.191 120.200 -0.105 0.000 2.047 148 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 148 E C 1.868 178.427 176.600 -0.068 0.000 0.987 148 E CA 0.500 56.866 56.400 -0.057 0.000 0.799 148 E CB -0.138 29.556 29.700 -0.010 0.000 0.752 148 E HN 0.117 nan 8.360 nan 0.000 0.449 149 L N 2.057 123.236 121.223 -0.074 0.000 2.017 149 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 149 L C 2.214 179.012 176.870 -0.120 0.000 1.073 149 L CA 1.394 56.223 54.840 -0.019 0.000 0.745 149 L CB -0.565 41.541 42.059 0.078 0.000 0.894 149 L HN 0.220 nan 8.230 nan 0.000 0.432 150 L N -1.586 119.332 121.223 -0.508 0.000 2.141 150 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 150 L C 2.174 178.868 176.870 -0.294 0.000 1.094 150 L CA 2.281 56.742 54.840 -0.632 0.000 0.763 150 L CB -1.349 39.908 42.059 -1.336 0.000 0.908 150 L HN 0.534 nan 8.230 nan 0.000 0.437 151 E N 0.641 120.718 120.200 -0.206 0.000 2.072 151 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 151 E C 2.004 178.655 176.600 0.085 0.000 0.985 151 E CA 1.560 57.944 56.400 -0.026 0.000 0.801 151 E CB 0.016 29.739 29.700 0.039 0.000 0.750 151 E HN 0.664 nan 8.360 nan 0.000 0.452 152 E N 0.202 120.429 120.200 0.045 0.000 2.110 152 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 152 E C 2.041 178.680 176.600 0.066 0.000 0.988 152 E CA 0.878 57.320 56.400 0.071 0.000 0.804 152 E CB -0.131 29.614 29.700 0.075 0.000 0.745 152 E HN 0.351 nan 8.360 nan 0.000 0.458 153 A N 1.267 124.114 122.820 0.046 0.000 1.902 153 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 153 A C 2.203 179.742 177.584 -0.075 0.000 1.181 153 A CA 1.093 53.113 52.037 -0.027 0.000 0.623 153 A CB -0.686 18.297 19.000 -0.029 0.000 0.818 153 A HN 0.134 nan 8.150 nan 0.000 0.443 154 L N -0.715 120.491 121.223 -0.027 0.000 2.012 154 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 154 L C 2.646 179.632 176.870 0.194 0.000 1.073 154 L CA 1.925 56.795 54.840 0.050 0.000 0.748 154 L CB -0.432 41.641 42.059 0.023 0.000 0.891 154 L HN 0.373 nan 8.230 nan 0.000 0.431 155 K N -0.597 119.944 120.400 0.235 0.000 2.057 155 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 155 K C 2.023 178.656 176.600 0.054 0.000 1.049 155 K CA 1.259 57.620 56.287 0.122 0.000 0.931 155 K CB -0.262 32.263 32.500 0.041 0.000 0.714 155 K HN 0.096 nan 8.250 nan 0.000 0.440 156 V N 1.791 121.731 119.914 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 0.034 0.000 1.047 156 V CA 1.706 64.025 62.300 0.031 0.000 1.015 156 V CB -0.367 31.474 31.823 0.031 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 0.014 0.000 2.179 157 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 157 I C 2.682 178.853 176.117 0.090 0.000 1.088 157 I CA 1.269 62.590 61.300 0.034 0.000 1.357 157 I CB -0.438 37.534 38.000 -0.047 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.832 121.389 120.500 0.095 0.000 2.189 158 R HA -0.067 4.272 4.340 -0.001 0.000 0.223 158 R C 2.420 178.763 176.300 0.071 0.000 1.092 158 R CA 1.435 57.600 56.100 0.109 0.000 0.989 158 R CB -1.036 29.366 30.300 0.170 0.000 0.876 158 R HN 0.510 nan 8.270 nan 0.000 0.457 159 S N -0.430 115.299 115.700 0.048 0.000 2.474 159 S HA -0.004 4.465 4.470 -0.001 0.000 0.235 159 S C 1.860 176.482 174.600 0.038 0.000 0.997 159 S CA 0.727 58.942 58.200 0.025 0.000 0.949 159 S CB -0.134 63.072 63.200 0.010 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.100 120.707 120.570 0.061 0.000 3.565 160 I HA 0.282 4.452 4.170 -0.001 0.000 0.287 160 I C -0.025 176.154 176.117 0.104 0.000 1.193 160 I CA 0.177 61.520 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 1.195 121.678 120.400 0.139 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 1.490 42.514 40.800 0.373 0.000 1.261 161 D HN -0.020 nan 8.370 nan 0.000 0.567 162 K N 2.891 123.330 120.400 0.065 0.000 2.414 162 K HA 0.109 4.429 4.320 -0.001 0.000 0.204 162 K C 1.219 177.793 176.600 -0.042 0.000 1.026 162 K CA -0.165 56.137 56.287 0.026 0.000 1.108 162 K CB 1.311 33.826 32.500 0.025 0.000 0.855 162 K HN 0.220 nan 8.250 nan 0.000 0.517 163 K N 0.433 120.771 120.400 -0.103 0.000 2.141 163 K HA 0.026 4.346 4.320 -0.001 0.000 0.202 163 K C 0.052 176.418 176.600 -0.390 0.000 1.045 163 K CA 0.630 56.751 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 0.638 119.573 119.070 -0.225 0.000 2.582 164 H HA 0.132 4.688 4.556 -0.001 0.000 0.345 164 H C -0.631 174.476 175.328 -0.368 0.000 1.104 164 H CA -0.170 55.609 56.048 -0.449 0.000 1.390 164 H CB 1.517 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 4.089 118.458 114.554 -0.309 0.000 2.870 165 T HA 0.199 4.548 4.350 -0.001 0.000 0.300 165 T C 0.642 175.314 174.700 -0.047 0.000 0.989 165 T CA -0.133 61.872 62.100 -0.159 0.000 1.139 165 T CB 0.107 68.906 68.868 -0.115 0.000 0.920 165 T HN 0.328 nan 8.240 nan 0.000 0.537 166 I N 3.359 123.941 120.570 0.020 0.000 2.437 166 I HA 0.429 4.598 4.170 -0.001 0.000 0.298 166 I C -0.008 176.174 176.117 0.108 0.000 0.984 166 I CA -0.775 60.568 61.300 0.071 0.000 1.214 166 I CB 1.341 39.348 38.000 0.011 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.787 127.460 120.570 0.172 0.000 2.362 167 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 167 I C -0.518 175.724 176.117 0.209 0.000 0.994 167 I CA -0.394 61.022 61.300 0.194 0.000 1.158 167 I CB 1.370 39.526 38.000 0.261 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.623 126.301 120.570 0.181 0.000 2.382 168 I HA 0.435 4.605 4.170 -0.001 0.000 0.286 168 I C 0.717 176.976 176.117 0.237 0.000 1.002 168 I CA -0.370 61.070 61.300 0.233 0.000 1.135 168 I CB 1.663 39.742 38.000 0.133 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.552 112.531 108.800 0.298 0.000 2.557 169 G HA2 0.594 4.554 3.960 -0.001 0.000 0.292 169 G HA3 0.594 4.554 3.960 -0.001 0.000 0.292 169 G C -0.176 174.804 174.900 0.133 0.000 1.237 169 G CA -0.284 44.862 45.100 0.077 0.000 0.978 169 G HN 0.559 nan 8.290 nan 0.000 0.498 170 T N -2.699 111.798 114.554 -0.095 0.000 2.945 170 T HA 0.721 5.071 4.350 -0.001 0.000 0.286 170 T C 0.486 175.016 174.700 -0.283 0.000 1.025 170 T CA 0.029 62.086 62.100 -0.072 0.000 1.039 170 T CB 1.658 70.464 68.868 -0.103 0.000 1.068 170 T HN 0.955 nan 8.240 nan 0.000 0.497 171 A N 0.669 123.369 122.820 -0.201 0.000 2.260 171 A HA 0.531 4.850 4.320 -0.001 0.000 0.278 171 A C 0.474 177.965 177.584 -0.154 0.000 1.269 171 A CA -0.513 51.356 52.037 -0.280 0.000 0.824 171 A CB -0.753 18.187 19.000 -0.100 0.000 1.238 171 A HN 1.072 nan 8.150 nan 0.000 0.507 172 E N -2.339 117.781 120.200 -0.133 0.000 2.297 172 E HA -0.273 4.076 4.350 -0.001 0.000 0.228 172 E C -0.991 175.690 176.600 0.136 0.000 1.213 172 E CA 0.895 57.295 56.400 0.000 0.000 0.712 172 E CB -1.713 28.018 29.700 0.052 0.000 1.202 172 E HN 0.724 nan 8.360 nan 0.000 0.376 173 W N -2.172 119.060 121.300 -0.113 0.000 2.279 173 W HA -0.264 4.396 4.660 -0.001 0.000 0.275 173 W C 1.380 177.798 176.519 -0.169 0.000 1.083 173 W CA 1.182 58.438 57.345 -0.149 0.000 0.504 173 W CB -1.913 27.431 29.460 -0.195 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.816 107.941 108.800 -0.072 0.000 2.147 174 G HA2 0.069 4.029 3.960 -0.001 0.000 0.244 174 G HA3 0.069 4.029 3.960 -0.001 0.000 0.244 174 G C 0.657 175.493 174.900 -0.106 0.000 1.005 174 G CA 0.191 45.168 45.100 -0.206 0.000 0.713 174 G HN 1.119 nan 8.290 nan 0.000 0.515 175 G N -0.485 108.316 108.800 0.002 0.000 2.641 175 G HA2 0.695 4.654 3.960 -0.001 0.000 0.239 175 G HA3 0.695 4.654 3.960 -0.001 0.000 0.239 175 G C 1.441 176.353 174.900 0.020 0.000 1.402 175 G CA -0.191 44.942 45.100 0.054 0.000 1.046 175 G HN 0.889 nan 8.290 nan 0.000 0.565 176 I N -1.401 119.199 120.570 0.050 0.000 2.617 176 I HA -0.012 4.158 4.170 -0.001 0.000 0.256 176 I C 2.561 178.661 176.117 -0.029 0.000 1.167 176 I CA 1.613 62.930 61.300 0.028 0.000 1.469 176 I CB -0.499 37.534 38.000 0.055 0.000 1.098 176 I HN 0.408 nan 8.210 nan 0.000 0.436 177 S N 2.666 118.345 115.700 -0.035 0.000 2.387 177 S HA -0.153 4.316 4.470 -0.001 0.000 0.230 177 S C 1.932 176.531 174.600 -0.003 0.000 1.035 177 S CA 1.246 59.423 58.200 -0.038 0.000 1.014 177 S CB -0.663 62.524 63.200 -0.022 0.000 0.836 177 S HN 0.625 nan 8.310 nan 0.000 0.466 178 A N 0.111 122.932 122.820 0.001 0.000 2.423 178 A HA 0.585 4.904 4.320 -0.001 0.000 0.246 178 A C 1.637 179.222 177.584 0.002 0.000 1.278 178 A CA -0.052 51.996 52.037 0.019 0.000 0.903 178 A CB -0.352 18.656 19.000 0.015 0.000 0.997 178 A HN 0.446 nan 8.150 nan 0.000 0.510 179 L N -0.018 121.181 121.223 -0.040 0.000 2.046 179 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 179 L C 2.001 178.762 176.870 -0.183 0.000 1.077 179 L CA 2.526 57.224 54.840 -0.236 0.000 0.747 179 L CB -0.351 41.529 42.059 -0.299 0.000 0.896 179 L HN 0.417 nan 8.230 nan 0.000 0.432 180 E N -0.235 120.027 120.200 0.102 0.000 2.204 180 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 180 E C 2.018 178.759 176.600 0.234 0.000 0.990 180 E CA 1.220 57.777 56.400 0.262 0.000 0.821 180 E CB -0.034 29.856 29.700 0.317 0.000 0.750 180 E HN 0.478 nan 8.360 nan 0.000 0.477 181 K N -0.561 119.931 120.400 0.153 0.000 2.365 181 K HA 0.035 4.354 4.320 -0.001 0.000 0.197 181 K C 0.168 176.856 176.600 0.148 0.000 1.042 181 K CA -0.184 56.185 56.287 0.136 0.000 0.987 181 K CB 0.082 32.645 32.500 0.105 0.000 0.779 181 K HN 0.080 nan 8.250 nan 0.000 0.484 182 L N 1.262 122.580 121.223 0.158 0.000 2.455 182 L HA 0.049 4.388 4.340 -0.001 0.000 0.272 182 L C -0.365 176.640 176.870 0.225 0.000 1.174 182 L CA 0.611 55.553 54.840 0.170 0.000 0.869 182 L CB 1.110 43.229 42.059 0.099 0.000 1.130 182 L HN -0.189 nan 8.230 nan 0.000 0.474 183 S N 4.552 120.310 115.700 0.097 0.000 2.596 183 S HA 0.664 5.133 4.470 -0.001 0.000 0.318 183 S C -1.003 173.569 174.600 -0.046 0.000 1.097 183 S CA -0.695 57.532 58.200 0.046 0.000 1.080 183 S CB 0.830 64.033 63.200 0.006 0.000 0.991 183 S HN 0.446 nan 8.310 nan 0.000 0.471 184 V N 7.196 127.084 119.914 -0.044 0.000 2.370 184 V HA 0.433 4.552 4.120 -0.001 0.000 0.283 184 V C -2.165 173.773 176.094 -0.260 0.000 1.023 184 V CA -1.963 60.241 62.300 -0.159 0.000 0.857 184 V CB 1.035 32.797 31.823 -0.102 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.443 185 P HA 0.083 nan 4.420 nan 0.000 0.262 185 P C 0.817 177.741 177.300 -0.626 0.000 1.182 185 P CA -0.075 62.659 63.100 -0.610 0.000 0.761 185 P CB 0.533 31.500 31.700 -1.222 0.000 0.795 186 K N 2.976 123.182 120.400 -0.323 0.000 2.152 186 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 186 K C 1.816 178.346 176.600 -0.117 0.000 1.048 186 K CA 1.497 57.686 56.287 -0.164 0.000 0.933 186 K CB -0.335 32.145 32.500 -0.033 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.153 123.440 121.300 -0.022 0.000 2.595 187 W HA 0.015 4.674 4.660 -0.001 0.000 0.257 187 W C 0.343 176.850 176.519 -0.020 0.000 1.267 187 W CA -0.295 57.038 57.345 -0.020 0.000 1.300 187 W CB -0.575 28.873 29.460 -0.020 0.000 1.120 187 W HN -0.077 nan 8.180 nan 0.000 0.618 188 E N 2.590 122.536 120.200 -0.423 0.000 2.194 188 E HA 0.115 4.465 4.350 -0.001 0.000 0.284 188 E C 0.275 176.775 176.600 -0.166 0.000 1.035 188 E CA 0.070 56.286 56.400 -0.308 0.000 0.836 188 E CB 0.883 30.205 29.700 -0.629 0.000 1.070 188 E HN 0.100 nan 8.360 nan 0.000 0.401 189 K N 3.626 123.991 120.400 -0.058 0.000 2.483 189 K HA 0.167 4.487 4.320 -0.001 0.000 0.206 189 K C 0.076 176.656 176.600 -0.033 0.000 1.086 189 K CA -0.221 56.045 56.287 -0.036 0.000 1.052 189 K CB 0.471 32.974 32.500 0.005 0.000 0.904 189 K HN 0.215 nan 8.250 nan 0.000 0.557 190 N N 1.373 120.045 118.700 -0.046 0.000 2.679 190 N HA 0.137 4.876 4.740 -0.001 0.000 0.302 190 N C -1.667 173.810 175.510 -0.054 0.000 1.941 190 N CA -0.033 52.989 53.050 -0.048 0.000 0.875 190 N CB 0.748 39.209 38.487 -0.043 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.175 115.833 115.700 -0.069 0.000 2.542 191 S HA 0.624 5.093 4.470 -0.001 0.000 0.293 191 S C -0.478 174.083 174.600 -0.065 0.000 1.089 191 S CA -0.540 57.629 58.200 -0.051 0.000 0.961 191 S CB 1.525 64.685 63.200 -0.067 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.972 122.532 120.570 -0.017 0.000 2.433 192 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 192 I C -0.686 175.454 176.117 0.037 0.000 1.001 192 I CA -0.921 60.359 61.300 -0.034 0.000 1.119 192 I CB 1.849 39.824 38.000 -0.042 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.621 124.556 119.914 0.034 0.000 2.498 193 V HA 0.233 4.353 4.120 -0.001 0.000 0.279 193 V C 0.371 176.476 176.094 0.019 0.000 1.048 193 V CA -0.071 62.258 62.300 0.049 0.000 0.967 193 V CB 1.407 33.273 31.823 0.071 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.217 120.796 114.554 0.041 0.000 2.855 194 T HA 0.748 5.098 4.350 -0.001 0.000 0.281 194 T C -0.695 173.944 174.700 -0.101 0.000 1.007 194 T CA -0.309 61.802 62.100 0.018 0.000 1.009 194 T CB 0.538 69.492 68.868 0.144 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.406 123.909 120.570 -0.111 0.000 2.608 195 I HA 0.395 4.564 4.170 -0.001 0.000 0.295 195 I C -0.340 175.857 176.117 0.134 0.000 1.049 195 I CA -0.969 60.281 61.300 -0.083 0.000 1.063 195 I CB 2.229 40.153 38.000 -0.128 0.000 1.248 195 I HN 0.695 nan 8.210 nan 0.000 0.424 196 H N 4.648 123.745 119.070 0.044 0.000 2.504 196 H HA 0.298 4.854 4.556 -0.001 0.000 0.322 196 H C -1.568 173.881 175.328 0.201 0.000 1.055 196 H CA -0.636 55.474 56.048 0.104 0.000 1.231 196 H CB 1.663 31.514 29.762 0.149 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.558 123.942 120.300 0.140 0.000 2.345 197 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 197 Y C -1.106 174.901 175.900 0.178 0.000 0.959 197 Y CA -0.603 57.635 58.100 0.228 0.000 1.204 197 Y CB 0.436 39.081 38.460 0.308 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.497 122.814 120.300 0.028 0.000 2.719 198 Y HA 0.285 4.835 4.550 -0.001 0.000 0.251 198 Y C -0.038 175.857 175.900 -0.009 0.000 1.159 198 Y CA -0.794 57.392 58.100 0.143 0.000 1.166 198 Y CB 0.129 38.716 38.460 0.211 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.305 120.848 118.700 -0.262 0.000 2.529 199 N HA 0.218 4.957 4.740 -0.001 0.000 0.278 199 N C -2.842 172.870 175.510 0.337 0.000 1.146 199 N CA -1.865 51.142 53.050 -0.071 0.000 0.980 199 N CB 0.676 38.998 38.487 -0.275 0.000 1.124 199 N HN -0.059 nan 8.380 nan 0.000 0.458 200 P HA 0.106 nan 4.420 nan 0.000 0.276 200 P C 0.525 177.906 177.300 0.135 0.000 1.235 200 P CA -0.332 62.901 63.100 0.221 0.000 0.772 200 P CB 0.379 32.245 31.700 0.276 0.000 0.871 201 F N 3.719 123.625 119.950 -0.073 0.000 2.126 201 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 201 F C 1.777 177.424 175.800 -0.255 0.000 1.096 201 F CA 1.721 59.637 58.000 -0.139 0.000 1.255 201 F CB -0.130 38.715 39.000 -0.259 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.637 119.349 120.200 -0.357 0.000 2.153 202 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 202 E C 2.010 178.454 176.600 -0.260 0.000 0.988 202 E CA 1.316 57.206 56.400 -0.850 0.000 0.811 202 E CB -0.493 28.514 29.700 -1.155 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.039 121.858 119.950 -0.217 0.000 2.074 203 F HA -0.176 4.350 4.527 -0.001 0.000 0.293 203 F C 2.697 178.372 175.800 -0.209 0.000 1.116 203 F CA 2.040 59.963 58.000 -0.129 0.000 1.212 203 F CB -0.747 38.214 39.000 -0.065 0.000 0.998 203 F HN -0.065 nan 8.300 nan 0.000 0.471 204 T N -2.705 111.565 114.554 -0.473 0.000 2.915 204 T HA -0.190 4.159 4.350 -0.001 0.000 0.269 204 T C 1.182 175.554 174.700 -0.546 0.000 1.071 204 T CA 1.943 63.665 62.100 -0.631 0.000 1.132 204 T CB -0.773 67.867 68.868 -0.379 0.000 0.878 204 T HN 0.484 nan 8.240 nan 0.000 0.479 205 H N 1.533 120.257 119.070 -0.576 0.000 2.592 205 H HA 0.300 4.855 4.556 -0.001 0.000 0.279 205 H C 0.483 175.666 175.328 -0.241 0.000 1.089 205 H CA -0.598 55.120 56.048 -0.551 0.000 1.150 205 H CB -0.002 29.122 29.762 -1.064 0.000 1.575 205 H HN 0.652 nan 8.280 nan 0.000 0.547 206 Q N 0.536 120.319 119.800 -0.029 0.000 2.269 206 Q HA 0.077 4.416 4.340 -0.001 0.000 0.300 206 Q C 0.858 176.831 176.000 -0.046 0.000 1.070 206 Q CA 0.772 56.636 55.803 0.102 0.000 0.957 206 Q CB 0.474 29.240 28.738 0.048 0.000 1.131 206 Q HN 0.439 nan 8.270 nan 0.000 0.377 207 G N 1.780 110.510 108.800 -0.118 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 0.344 175.130 174.900 -0.189 0.000 0.975 207 G CA -0.011 45.000 45.100 -0.148 0.000 0.644 207 G HN 1.308 nan 8.290 nan 0.000 0.537 208 A N 0.029 122.596 122.820 -0.422 0.000 2.505 208 A HA 0.550 4.870 4.320 -0.001 0.000 0.271 208 A C 1.275 178.331 177.584 -0.880 0.000 1.112 208 A CA 1.284 52.681 52.037 -1.066 0.000 0.781 208 A CB 0.094 18.179 19.000 -1.525 0.000 1.059 208 A HN 0.500 nan 8.150 nan 0.000 0.508 209 E N 1.759 121.631 120.200 -0.546 0.000 2.118 209 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 209 E C 1.268 177.785 176.600 -0.138 0.000 0.992 209 E CA 2.365 58.655 56.400 -0.184 0.000 0.804 209 E CB -0.232 29.505 29.700 0.062 0.000 0.741 209 E HN 1.029 nan 8.360 nan 0.000 0.458 210 W N -0.412 120.817 121.300 -0.118 0.000 3.292 210 W HA 0.326 4.985 4.660 -0.001 0.000 0.263 210 W C -0.539 175.925 176.519 -0.092 0.000 1.318 210 W CA -0.239 57.042 57.345 -0.107 0.000 1.663 210 W CB 0.028 29.417 29.460 -0.119 0.000 1.114 210 W HN -0.304 nan 8.180 nan 0.000 0.706 211 V N 2.262 121.892 119.914 -0.473 0.000 2.407 211 V HA 0.117 4.236 4.120 -0.001 0.000 0.291 211 V C 0.178 176.109 176.094 -0.271 0.000 1.018 211 V CA -1.392 60.711 62.300 -0.329 0.000 0.842 211 V CB 1.264 32.881 31.823 -0.343 0.000 0.996 211 V HN 0.123 nan 8.190 nan 0.000 0.426 212 E N 3.575 123.666 120.200 -0.182 0.000 2.465 212 E HA 0.283 4.633 4.350 -0.001 0.000 0.260 212 E C 1.212 177.641 176.600 -0.284 0.000 0.980 212 E CA 0.958 57.246 56.400 -0.186 0.000 0.927 212 E CB 0.481 30.110 29.700 -0.119 0.000 0.934 212 E HN 1.138 nan 8.360 nan 0.000 0.459 213 G N 3.361 111.965 108.800 -0.327 0.000 2.249 213 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.273 213 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.273 213 G C 0.718 175.086 174.900 -0.888 0.000 1.036 213 G CA 0.861 45.696 45.100 -0.442 0.000 0.824 213 G HN 0.703 nan 8.290 nan 0.000 0.504 214 S N -1.349 113.816 115.700 -0.891 0.000 2.470 214 S HA 0.087 4.556 4.470 -0.001 0.000 0.225 214 S C 1.626 175.729 174.600 -0.828 0.000 1.006 214 S CA 1.140 58.592 58.200 -1.246 0.000 0.934 214 S CB 0.024 62.828 63.200 -0.660 0.000 0.778 214 S HN 0.584 nan 8.310 nan 0.000 0.517 215 E N 1.639 121.514 120.200 -0.542 0.000 2.118 215 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 215 E C 1.938 178.356 176.600 -0.303 0.000 0.992 215 E CA 1.001 57.203 56.400 -0.331 0.000 0.804 215 E CB -0.195 29.360 29.700 -0.243 0.000 0.741 215 E HN 0.581 nan 8.360 nan 0.000 0.458 216 K N 0.086 120.221 120.400 -0.442 0.000 2.362 216 K HA -0.168 4.151 4.320 -0.001 0.000 0.202 216 K C 0.945 177.524 176.600 -0.034 0.000 1.045 216 K CA 1.112 57.234 56.287 -0.275 0.000 0.936 216 K CB 0.060 32.361 32.500 -0.332 0.000 0.747 216 K HN 0.253 nan 8.250 nan 0.000 0.467 217 W N 0.753 122.033 121.300 -0.035 0.000 3.177 217 W HA 0.228 4.888 4.660 -0.000 0.000 0.309 217 W C 0.273 176.777 176.519 -0.026 0.000 1.224 217 W CA -0.630 56.704 57.345 -0.019 0.000 1.718 217 W CB -0.643 28.803 29.460 -0.023 0.000 1.078 217 W HN -0.112 nan 8.180 nan 0.000 0.618 218 L N 1.095 122.377 121.223 0.099 0.000 2.543 218 L HA 0.197 4.536 4.340 -0.001 0.000 0.285 218 L C 1.700 178.605 176.870 0.058 0.000 1.236 218 L CA 1.777 56.639 54.840 0.037 0.000 0.871 218 L CB 0.004 42.046 42.059 -0.028 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.033 110.862 108.800 0.049 0.000 2.184 219 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 219 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 219 G C 0.357 175.327 174.900 0.115 0.000 0.975 219 G CA 0.320 45.459 45.100 0.065 0.000 0.642 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 R N 1.145 121.741 120.500 0.161 0.000 2.522 220 R HA 0.544 4.883 4.340 -0.001 0.000 0.284 220 R C 0.690 177.203 176.300 0.354 0.000 1.032 220 R CA 0.506 56.748 56.100 0.238 0.000 1.049 220 R CB 0.291 30.762 30.300 0.286 0.000 0.956 220 R HN 0.375 nan 8.270 nan 0.000 0.422 221 K N 2.897 123.460 120.400 0.271 0.000 2.280 221 K HA 0.430 4.750 4.320 -0.001 0.000 0.234 221 K C -1.272 175.373 176.600 0.076 0.000 1.028 221 K CA -0.797 55.641 56.287 0.252 0.000 0.882 221 K CB 1.441 34.012 32.500 0.118 0.000 1.194 221 K HN 0.568 nan 8.250 nan 0.000 0.458 222 W N -1.476 119.646 121.300 -0.296 0.000 3.256 222 W HA 0.423 5.082 4.660 -0.001 0.000 0.324 222 W C 0.018 176.400 176.519 -0.228 0.000 1.196 222 W CA 0.070 57.134 57.345 -0.469 0.000 1.206 222 W CB 1.797 30.594 29.460 -1.105 0.000 1.385 222 W HN 0.739 nan 8.180 nan 0.000 0.522 223 G N 1.849 110.131 108.800 -0.863 0.000 3.254 223 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.219 223 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.219 223 G C 0.110 174.603 174.900 -0.678 0.000 0.964 223 G CA -0.038 44.657 45.100 -0.675 0.000 0.823 223 G HN 0.997 nan 8.290 nan 0.000 0.579 224 S N 0.937 116.251 115.700 -0.643 0.000 2.576 224 S HA 0.442 4.911 4.470 -0.001 0.000 0.272 224 S C -0.696 173.634 174.600 -0.450 0.000 1.352 224 S CA 0.135 58.077 58.200 -0.429 0.000 1.021 224 S CB 1.836 64.837 63.200 -0.332 0.000 0.887 224 S HN -0.028 nan 8.310 nan 0.000 0.542 225 P HA -0.038 nan 4.420 nan 0.000 0.218 225 P C 0.518 177.686 177.300 -0.219 0.000 1.148 225 P CA 1.163 64.129 63.100 -0.225 0.000 0.822 225 P CB -0.017 31.600 31.700 -0.138 0.000 0.784 226 D N -1.125 119.143 120.400 -0.220 0.000 2.137 226 D HA -0.110 4.530 4.640 -0.001 0.000 0.202 226 D C 1.540 177.726 176.300 -0.190 0.000 0.970 226 D CA 0.882 54.781 54.000 -0.167 0.000 0.837 226 D CB -0.760 39.954 40.800 -0.144 0.000 0.981 226 D HN 0.060 nan 8.370 nan 0.000 0.475 227 D N 0.849 121.030 120.400 -0.365 0.000 2.126 227 D HA -0.198 4.442 4.640 -0.001 0.000 0.190 227 D C 2.071 178.170 176.300 -0.335 0.000 1.001 227 D CA 1.131 54.841 54.000 -0.483 0.000 0.841 227 D CB -0.355 39.612 40.800 -1.388 0.000 0.949 227 D HN 0.353 nan 8.370 nan 0.000 0.446 228 Q N 0.182 119.647 119.800 -0.559 0.000 2.050 228 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 228 Q C 2.197 178.153 176.000 -0.073 0.000 0.980 228 Q CA 1.296 56.810 55.803 -0.481 0.000 0.840 228 Q CB -0.123 28.304 28.738 -0.519 0.000 0.898 228 Q HN 0.262 nan 8.270 nan 0.000 0.424 229 K N 0.382 120.755 120.400 -0.044 0.000 2.020 229 K HA -0.268 4.052 4.320 -0.001 0.000 0.212 229 K C 2.068 178.745 176.600 0.128 0.000 1.050 229 K CA 1.649 57.965 56.287 0.049 0.000 0.929 229 K CB -0.264 32.251 32.500 0.024 0.000 0.714 229 K HN 0.364 nan 8.250 nan 0.000 0.443 230 H N 0.086 119.167 119.070 0.018 0.000 2.387 230 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 230 H C 2.272 177.676 175.328 0.126 0.000 1.090 230 H CA 1.425 57.516 56.048 0.071 0.000 1.332 230 H CB 0.147 29.947 29.762 0.062 0.000 1.386 230 H HN 0.267 nan 8.280 nan 0.000 0.516 231 L N 0.447 121.711 121.223 0.069 0.000 2.072 231 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 231 L C 2.347 179.104 176.870 -0.189 0.000 1.079 231 L CA 0.847 55.649 54.840 -0.062 0.000 0.752 231 L CB -0.168 41.907 42.059 0.027 0.000 0.906 231 L HN 0.265 nan 8.230 nan 0.000 0.436 232 I N -0.262 120.316 120.570 0.013 0.000 2.226 232 I HA -0.310 3.860 4.170 -0.001 0.000 0.245 232 I C 2.345 178.537 176.117 0.126 0.000 1.100 232 I CA 1.441 62.777 61.300 0.060 0.000 1.374 232 I CB -0.290 37.784 38.000 0.124 0.000 1.057 232 I HN 0.340 nan 8.210 nan 0.000 0.413 233 E N 0.557 120.838 120.200 0.135 0.000 2.077 233 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 233 E C 2.086 178.832 176.600 0.242 0.000 0.989 233 E CA 1.157 57.667 56.400 0.183 0.000 0.800 233 E CB -0.068 29.745 29.700 0.188 0.000 0.746 233 E HN 0.504 nan 8.360 nan 0.000 0.452 234 E N -0.105 120.216 120.200 0.202 0.000 2.110 234 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 234 E C 1.776 178.709 176.600 0.555 0.000 0.988 234 E CA 0.698 57.283 56.400 0.309 0.000 0.804 234 E CB -0.028 29.835 29.700 0.273 0.000 0.745 234 E HN 0.175 nan 8.360 nan 0.000 0.458 235 F N 1.484 121.550 119.950 0.193 0.000 2.259 235 F HA -0.080 4.447 4.527 -0.001 0.000 0.298 235 F C 2.013 177.998 175.800 0.307 0.000 1.088 235 F CA 0.603 58.764 58.000 0.268 0.000 1.358 235 F CB -0.593 38.426 39.000 0.032 0.000 1.040 235 F HN -0.009 nan 8.300 nan 0.000 0.505 236 N N -0.053 118.890 118.700 0.406 0.000 2.120 236 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 236 N C 1.938 177.649 175.510 0.334 0.000 1.024 236 N CA 1.065 54.295 53.050 0.299 0.000 0.852 236 N CB -0.990 37.632 38.487 0.225 0.000 1.003 236 N HN 0.273 nan 8.380 nan 0.000 0.424 237 F N 1.759 121.856 119.950 0.245 0.000 2.095 237 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 237 F C 2.104 178.057 175.800 0.256 0.000 1.104 237 F CA 1.257 59.393 58.000 0.227 0.000 1.232 237 F CB -0.246 38.874 39.000 0.200 0.000 0.987 237 F HN -0.075 nan 8.300 nan 0.000 0.475 238 I N 0.175 121.022 120.570 0.462 0.000 2.179 238 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 238 I C 2.473 178.776 176.117 0.309 0.000 1.088 238 I CA 1.870 63.338 61.300 0.281 0.000 1.357 238 I CB -0.705 37.374 38.000 0.132 0.000 1.051 238 I HN 0.252 nan 8.210 nan 0.000 0.409 239 E N 0.792 121.268 120.200 0.460 0.000 2.110 239 E HA -0.288 4.062 4.350 -0.001 0.000 0.193 239 E C 2.031 178.780 176.600 0.248 0.000 0.988 239 E CA 1.261 57.920 56.400 0.432 0.000 0.804 239 E CB 0.132 30.044 29.700 0.354 0.000 0.745 239 E HN 0.315 nan 8.360 nan 0.000 0.458 240 E N 0.100 120.400 120.200 0.167 0.000 2.072 240 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 240 E C 1.566 178.196 176.600 0.049 0.000 0.985 240 E CA 1.487 57.933 56.400 0.077 0.000 0.801 240 E CB -0.617 29.103 29.700 0.034 0.000 0.750 240 E HN 0.433 nan 8.360 nan 0.000 0.452 241 W N 0.606 121.798 121.300 -0.179 0.000 2.338 241 W HA -0.232 4.428 4.660 -0.001 0.000 0.304 241 W C 2.695 179.179 176.519 -0.059 0.000 1.212 241 W CA 2.412 59.654 57.345 -0.173 0.000 1.264 241 W CB -0.706 28.596 29.460 -0.263 0.000 1.142 241 W HN 0.144 nan 8.180 nan 0.000 0.512 242 S N 0.236 116.142 115.700 0.343 0.000 2.370 242 S HA -0.243 4.226 4.470 -0.001 0.000 0.226 242 S C 1.861 176.516 174.600 0.092 0.000 1.033 242 S CA 1.934 60.292 58.200 0.263 0.000 1.011 242 S CB -0.371 63.028 63.200 0.331 0.000 0.852 242 S HN 0.357 nan 8.310 nan 0.000 0.457 243 K N 0.688 121.134 120.400 0.077 0.000 2.057 243 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 243 K C 2.385 178.946 176.600 -0.065 0.000 1.050 243 K CA 1.291 57.594 56.287 0.026 0.000 0.935 243 K CB -0.209 32.309 32.500 0.030 0.000 0.715 243 K HN 0.361 nan 8.250 nan 0.000 0.439 244 K N 0.929 121.248 120.400 -0.136 0.000 2.097 244 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 244 K C 1.331 177.761 176.600 -0.283 0.000 1.049 244 K CA 1.352 57.520 56.287 -0.198 0.000 0.933 244 K CB 0.134 32.498 32.500 -0.228 0.000 0.717 244 K HN 0.104 nan 8.250 nan 0.000 0.442 245 N N 0.640 119.073 118.700 -0.445 0.000 2.254 245 N HA 0.011 4.751 4.740 -0.001 0.000 0.190 245 N C -0.686 174.661 175.510 -0.272 0.000 1.107 245 N CA 0.230 52.974 53.050 -0.511 0.000 0.869 245 N CB 0.608 38.437 38.487 -1.096 0.000 0.983 245 N HN 0.105 nan 8.380 nan 0.000 0.487 246 K N 1.135 121.463 120.400 -0.121 0.000 3.244 246 K HA -0.153 4.167 4.320 -0.001 0.000 0.270 246 K C -0.846 175.824 176.600 0.117 0.000 1.016 246 K CA 0.558 56.900 56.287 0.091 0.000 0.754 246 K CB -0.707 31.835 32.500 0.070 0.000 1.326 246 K HN 0.120 nan 8.250 nan 0.000 0.465 247 R N -0.186 120.349 120.500 0.058 0.000 2.480 247 R HA 0.368 4.707 4.340 -0.001 0.000 0.306 247 R C -2.690 173.555 176.300 -0.092 0.000 0.958 247 R CA -2.530 53.547 56.100 -0.039 0.000 0.861 247 R CB 1.162 31.506 30.300 0.072 0.000 1.171 247 R HN -0.071 nan 8.270 nan 0.000 0.445 248 P HA 0.179 nan 4.420 nan 0.000 0.269 248 P C -0.157 177.057 177.300 -0.144 0.000 1.215 248 P CA -0.192 62.647 63.100 -0.436 0.000 0.780 248 P CB 0.638 31.910 31.700 -0.712 0.000 0.898 249 I N 2.232 122.731 120.570 -0.119 0.000 2.441 249 I HA 0.294 4.463 4.170 -0.001 0.000 0.295 249 I C -0.682 175.342 176.117 -0.155 0.000 0.994 249 I CA -0.725 60.388 61.300 -0.312 0.000 1.144 249 I CB 1.190 38.621 38.000 -0.947 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.790 126.947 120.300 -0.238 0.000 2.329 250 Y HA 0.450 4.999 4.550 -0.001 0.000 0.328 250 Y C -0.565 175.326 175.900 -0.016 0.000 0.992 250 Y CA -1.458 56.599 58.100 -0.071 0.000 1.151 250 Y CB 1.141 39.575 38.460 -0.044 0.000 1.150 250 Y HN 0.294 nan 8.280 nan 0.000 0.450 251 I N 6.703 127.242 120.570 -0.051 0.000 2.278 251 I HA 0.145 4.315 4.170 -0.001 0.000 0.300 251 I C 1.492 177.490 176.117 -0.198 0.000 1.174 251 I CA 0.348 61.601 61.300 -0.078 0.000 1.347 251 I CB -0.180 37.835 38.000 0.025 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.514 114.008 108.800 -0.509 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 0.593 175.373 174.900 -0.200 0.000 1.125 252 G CA 0.263 44.966 45.100 -0.661 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.257 118.808 120.200 -0.224 0.000 2.331 253 E HA 0.551 4.901 4.350 -0.001 0.000 0.275 253 E C -1.498 175.064 176.600 -0.064 0.000 0.895 253 E CA -0.869 55.397 56.400 -0.222 0.000 0.753 253 E CB 2.443 31.738 29.700 -0.676 0.000 1.216 253 E HN 0.230 nan 8.360 nan 0.000 0.434 254 F N -0.634 119.153 119.950 -0.273 0.000 2.708 254 F HA 0.808 5.335 4.527 -0.001 0.000 0.309 254 F C -0.623 175.150 175.800 -0.045 0.000 1.120 254 F CA -0.554 57.267 58.000 -0.297 0.000 0.978 254 F CB 1.550 40.624 39.000 0.122 0.000 1.283 254 F HN 0.604 nan 8.300 nan 0.000 0.439 255 G N 0.550 109.418 108.800 0.113 0.000 2.340 255 G HA2 0.671 4.630 3.960 -0.001 0.000 0.298 255 G HA3 0.671 4.630 3.960 -0.001 0.000 0.298 255 G C -2.447 172.621 174.900 0.279 0.000 1.498 255 G CA -0.321 44.915 45.100 0.227 0.000 0.847 255 G HN 1.568 nan 8.290 nan 0.000 0.594 256 A N 0.113 123.099 122.820 0.276 0.000 2.342 256 A HA 0.720 5.040 4.320 -0.001 0.000 0.323 256 A C -0.719 176.845 177.584 -0.034 0.000 1.125 256 A CA -0.632 51.367 52.037 -0.063 0.000 0.785 256 A CB 1.295 20.122 19.000 -0.289 0.000 1.221 256 A HN 1.469 nan 8.150 nan 0.000 0.463 257 Y N 2.194 122.186 120.300 -0.514 0.000 2.550 257 Y HA 0.095 4.645 4.550 -0.001 0.000 0.343 257 Y C 2.082 177.682 175.900 -0.500 0.000 1.245 257 Y CA 0.259 57.846 58.100 -0.855 0.000 1.462 257 Y CB 0.752 38.707 38.460 -0.842 0.000 1.340 257 Y HN 0.860 nan 8.280 nan 0.000 0.604 258 R N 2.264 122.234 120.500 -0.884 0.000 2.200 258 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 258 R C 1.105 177.096 176.300 -0.514 0.000 1.127 258 R CA 2.027 57.764 56.100 -0.604 0.000 0.989 258 R CB -0.263 29.682 30.300 -0.592 0.000 0.869 258 R HN 0.607 nan 8.270 nan 0.000 0.459 259 K N 0.718 120.729 120.400 -0.648 0.000 2.366 259 K HA 0.128 4.447 4.320 -0.001 0.000 0.198 259 K C 0.703 177.152 176.600 -0.251 0.000 1.044 259 K CA 0.456 56.512 56.287 -0.384 0.000 0.973 259 K CB 0.185 32.490 32.500 -0.326 0.000 0.767 259 K HN 0.270 nan 8.250 nan 0.000 0.475 260 A N 3.307 125.948 122.820 -0.297 0.000 2.498 260 A HA -0.026 4.294 4.320 -0.001 0.000 0.239 260 A C 0.024 177.557 177.584 -0.085 0.000 1.068 260 A CA -0.379 51.511 52.037 -0.245 0.000 0.766 260 A CB 0.037 18.712 19.000 -0.541 0.000 1.003 260 A HN 0.393 nan 8.150 nan 0.000 0.497 261 D N 2.145 122.563 120.400 0.029 0.000 2.488 261 D HA -0.077 4.563 4.640 -0.001 0.000 0.238 261 D C 0.943 177.301 176.300 0.097 0.000 1.138 261 D CA -0.223 53.813 54.000 0.060 0.000 0.873 261 D CB 0.723 41.578 40.800 0.092 0.000 1.183 261 D HN 0.470 nan 8.370 nan 0.000 0.458 262 L N 2.132 123.393 121.223 0.063 0.000 2.079 262 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 262 L C 2.605 179.552 176.870 0.128 0.000 1.081 262 L CA 1.751 56.638 54.840 0.078 0.000 0.752 262 L CB -0.347 41.739 42.059 0.045 0.000 0.896 262 L HN 0.664 nan 8.230 nan 0.000 0.433 263 E N -0.887 119.388 120.200 0.125 0.000 2.058 263 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 263 E C 2.067 178.793 176.600 0.210 0.000 0.997 263 E CA 1.705 58.190 56.400 0.141 0.000 0.801 263 E CB -0.038 29.728 29.700 0.110 0.000 0.746 263 E HN 0.544 nan 8.360 nan 0.000 0.450 264 S N 0.166 116.026 115.700 0.266 0.000 2.383 264 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 264 S C 1.843 176.759 174.600 0.526 0.000 1.026 264 S CA 0.672 59.107 58.200 0.391 0.000 0.981 264 S CB -0.184 63.298 63.200 0.470 0.000 0.818 264 S HN 0.249 nan 8.310 nan 0.000 0.472 265 R N 0.668 121.441 120.500 0.456 0.000 2.083 265 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 265 R C 2.076 178.602 176.300 0.377 0.000 1.137 265 R CA 1.367 57.707 56.100 0.400 0.000 0.951 265 R CB -0.470 29.953 30.300 0.205 0.000 0.851 265 R HN 0.329 nan 8.270 nan 0.000 0.434 266 I N 1.300 122.037 120.570 0.277 0.000 2.142 266 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 266 I C 2.133 178.402 176.117 0.253 0.000 1.078 266 I CA 1.539 62.975 61.300 0.227 0.000 1.343 266 I CB -0.992 37.106 38.000 0.164 0.000 1.046 266 I HN 0.174 nan 8.210 nan 0.000 0.405 267 K N -0.462 120.114 120.400 0.292 0.000 2.020 267 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 267 K C 2.119 178.916 176.600 0.329 0.000 1.050 267 K CA 2.126 58.620 56.287 0.345 0.000 0.929 267 K CB -0.456 32.291 32.500 0.411 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.879 123.189 121.300 0.017 0.000 2.354 268 W HA -0.218 4.442 4.660 -0.001 0.000 0.315 268 W C 2.167 178.614 176.519 -0.120 0.000 1.206 268 W CA 2.216 59.272 57.345 -0.482 0.000 1.290 268 W CB -0.558 28.640 29.460 -0.435 0.000 1.152 268 W HN -0.012 nan 8.180 nan 0.000 0.489 269 T N -0.007 114.774 114.554 0.378 0.000 2.652 269 T HA -0.283 4.066 4.350 -0.001 0.000 0.267 269 T C 1.968 176.686 174.700 0.030 0.000 1.039 269 T CA 2.604 64.880 62.100 0.293 0.000 1.153 269 T CB -1.088 68.012 68.868 0.386 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.142 116.882 115.700 0.068 0.000 2.399 270 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 270 S C 1.847 176.420 174.600 -0.044 0.000 1.022 270 S CA 0.725 58.935 58.200 0.016 0.000 0.983 270 S CB -0.896 62.347 63.200 0.072 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.413 122.265 119.950 -0.162 0.000 2.113 271 F HA 0.007 4.533 4.527 -0.001 0.000 0.297 271 F C 2.335 177.915 175.800 -0.367 0.000 1.103 271 F CA 1.172 59.057 58.000 -0.190 0.000 1.248 271 F CB -0.424 38.545 39.000 -0.051 0.000 0.999 271 F HN 0.031 nan 8.300 nan 0.000 0.475 272 V N -0.311 119.340 119.914 -0.438 0.000 2.255 272 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 272 V C 2.373 178.140 176.094 -0.545 0.000 1.051 272 V CA 1.822 63.749 62.300 -0.621 0.000 1.018 272 V CB -0.938 30.296 31.823 -0.982 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.190 119.392 119.914 -0.554 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 64.380 62.300 -0.557 0.000 1.022 273 V CB -0.782 30.799 31.823 -0.402 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.530 119.786 120.500 -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 -0.336 0.000 1.127 274 R CA 1.227 57.161 56.100 -0.277 0.000 0.968 274 R CB -0.268 29.861 30.300 -0.286 0.000 0.861 274 R HN 0.527 nan 8.270 nan 0.000 0.440 275 E N 0.520 120.448 120.200 -0.454 0.000 2.072 275 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 275 E C 2.004 178.428 176.600 -0.293 0.000 0.985 275 E CA 1.241 57.418 56.400 -0.372 0.000 0.801 275 E CB -0.070 29.401 29.700 -0.383 0.000 0.750 275 E HN 0.400 nan 8.360 nan 0.000 0.452 276 M N 0.338 119.796 119.600 -0.236 0.000 2.132 276 M HA -0.126 4.353 4.480 -0.001 0.000 0.263 276 M C 1.937 178.116 176.300 -0.202 0.000 1.065 276 M CA 1.358 56.497 55.300 -0.269 0.000 1.122 276 M CB -0.284 32.289 32.600 -0.044 0.000 1.365 276 M HN 0.017 nan 8.290 nan 0.000 0.411 277 E N 0.193 120.347 120.200 -0.076 0.000 2.274 277 E HA -0.112 4.238 4.350 -0.001 0.000 0.194 277 E C 1.860 178.402 176.600 -0.096 0.000 0.996 277 E CA 0.580 56.984 56.400 0.007 0.000 0.840 277 E CB -0.015 29.736 29.700 0.084 0.000 0.772 277 E HN 0.449 nan 8.360 nan 0.000 0.491 278 K N 0.742 121.029 120.400 -0.189 0.000 2.097 278 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 278 K C 1.758 178.218 176.600 -0.232 0.000 1.049 278 K CA 0.972 57.142 56.287 -0.195 0.000 0.933 278 K CB 0.043 32.406 32.500 -0.228 0.000 0.717 278 K HN -0.027 nan 8.250 nan 0.000 0.442 279 R N 0.102 120.356 120.500 -0.409 0.000 2.334 279 R HA 0.168 4.507 4.340 -0.001 0.000 0.216 279 R C -0.260 175.881 176.300 -0.265 0.000 0.905 279 R CA -0.103 55.684 56.100 -0.522 0.000 1.064 279 R CB 0.480 30.018 30.300 -1.270 0.000 1.046 279 R HN 0.041 nan 8.270 nan 0.000 0.508 280 R N -0.615 119.827 120.500 -0.096 0.000 3.651 280 R HA -0.159 4.181 4.340 -0.001 0.000 0.292 280 R C -1.219 175.260 176.300 0.299 0.000 1.161 280 R CA 0.605 56.766 56.100 0.101 0.000 0.787 280 R CB -2.201 28.172 30.300 0.121 0.000 1.249 280 R HN 0.192 nan 8.270 nan 0.000 0.476 281 W N 1.562 122.925 121.300 0.105 0.000 2.272 281 W HA 0.330 4.990 4.660 -0.001 0.000 0.318 281 W C 1.138 177.775 176.519 0.197 0.000 1.255 281 W CA -1.049 56.371 57.345 0.125 0.000 1.200 281 W CB 0.512 30.006 29.460 0.057 0.000 1.170 281 W HN 0.090 nan 8.180 nan 0.000 0.549 282 S N 4.078 120.012 115.700 0.389 0.000 2.592 282 S HA 0.667 5.136 4.470 -0.001 0.000 0.271 282 S C -0.494 174.478 174.600 0.619 0.000 1.326 282 S CA -0.565 57.814 58.200 0.300 0.000 1.024 282 S CB 1.228 64.465 63.200 0.061 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.391 120.256 121.300 0.579 0.000 3.146 283 W HA 0.694 5.353 4.660 -0.001 0.000 0.319 283 W C -1.819 175.127 176.519 0.712 0.000 1.258 283 W CA -1.304 56.371 57.345 0.549 0.000 1.189 283 W CB 1.319 30.968 29.460 0.315 0.000 1.412 283 W HN 0.937 nan 8.180 nan 0.000 0.567 284 A N 2.173 125.607 122.820 1.023 0.000 2.375 284 A HA 0.529 4.849 4.320 -0.001 0.000 0.295 284 A C -2.065 175.934 177.584 0.691 0.000 1.066 284 A CA -0.678 51.828 52.037 0.781 0.000 0.722 284 A CB 1.246 20.585 19.000 0.566 0.000 1.206 284 A HN 0.628 nan 8.150 nan 0.000 0.435 285 Y N 2.664 123.240 120.300 0.461 0.000 2.425 285 Y HA 0.315 4.864 4.550 -0.001 0.000 0.331 285 Y C -0.024 175.877 175.900 0.002 0.000 1.157 285 Y CA 0.115 58.125 58.100 -0.150 0.000 1.372 285 Y CB 0.554 39.023 38.460 0.015 0.000 1.253 285 Y HN 0.678 nan 8.280 nan 0.000 0.536 286 W N 9.012 129.720 121.300 -0.987 0.000 2.278 286 W HA 0.364 5.023 4.660 -0.001 0.000 0.317 286 W C -1.398 174.605 176.519 -0.860 0.000 1.030 286 W CA -0.477 56.460 57.345 -0.680 0.000 1.334 286 W CB 0.945 30.112 29.460 -0.488 0.000 1.215 286 W HN 0.857 nan 8.180 nan 0.000 0.405 287 E N 3.104 122.963 120.200 -0.568 0.000 2.296 287 E HA 0.315 4.664 4.350 -0.001 0.000 0.224 287 E C 0.178 176.777 176.600 -0.003 0.000 0.949 287 E CA -0.714 55.423 56.400 -0.437 0.000 0.879 287 E CB 0.884 29.977 29.700 -1.012 0.000 1.922 287 E HN 0.076 nan 8.360 nan 0.000 0.437 288 F N 0.747 120.554 119.950 -0.237 0.000 2.098 288 F HA 0.081 4.607 4.527 -0.001 0.000 0.294 288 F C 1.261 176.930 175.800 -0.219 0.000 1.107 288 F CA 1.252 59.120 58.000 -0.220 0.000 1.234 288 F CB 0.265 39.045 39.000 -0.367 0.000 1.002 288 F HN 0.611 nan 8.300 nan 0.000 0.472 289 C N -1.212 117.829 119.300 -0.433 0.000 3.463 289 C HA 0.663 5.123 4.460 -0.001 0.000 0.283 289 C C 0.448 175.290 174.990 -0.246 0.000 2.452 289 C CA -0.465 58.243 59.018 -0.516 0.000 1.624 289 C CB -0.927 26.352 27.740 -0.770 0.000 3.368 289 C HN 0.273 nan 8.230 nan 0.000 0.407 290 S N 0.529 116.133 115.700 -0.160 0.000 4.302 290 S HA 0.685 5.154 4.470 -0.001 0.000 0.218 290 S C 1.696 176.289 174.600 -0.012 0.000 1.068 290 S CA 0.552 58.706 58.200 -0.076 0.000 1.744 290 S CB 0.019 63.189 63.200 -0.049 0.000 0.931 290 S HN 0.591 nan 8.310 nan 0.000 0.734 291 G N 0.725 109.569 108.800 0.072 0.000 2.446 291 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 291 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 291 G C 0.642 175.630 174.900 0.146 0.000 1.168 291 G CA 0.997 46.192 45.100 0.159 0.000 0.771 291 G HN 0.456 nan 8.290 nan 0.000 0.551 292 F N 2.065 122.078 119.950 0.105 0.000 2.692 292 F HA 0.354 4.881 4.527 -0.001 0.000 0.303 292 F C 1.880 177.718 175.800 0.064 0.000 1.114 292 F CA -0.786 57.281 58.000 0.113 0.000 1.361 292 F CB -0.035 39.018 39.000 0.089 0.000 1.063 292 F HN 0.126 nan 8.300 nan 0.000 0.550 293 G N 0.340 109.210 108.800 0.118 0.000 2.491 293 G HA2 0.314 4.274 3.960 -0.001 0.000 0.238 293 G HA3 0.314 4.274 3.960 -0.001 0.000 0.238 293 G C 0.858 175.795 174.900 0.060 0.000 1.277 293 G CA 0.102 45.213 45.100 0.018 0.000 0.851 293 G HN 0.213 nan 8.290 nan 0.000 0.573 294 V N -0.469 119.487 119.914 0.070 0.000 3.477 294 V HA 0.372 4.492 4.120 -0.001 0.000 0.297 294 V C 0.042 176.121 176.094 -0.025 0.000 1.433 294 V CA -0.276 62.095 62.300 0.117 0.000 1.052 294 V CB -0.833 31.155 31.823 0.275 0.000 0.895 294 V HN 0.549 nan 8.190 nan 0.000 0.438 295 Y N 1.607 121.565 120.300 -0.570 0.000 2.350 295 Y HA 0.666 5.216 4.550 -0.001 0.000 0.338 295 Y C -0.656 174.814 175.900 -0.717 0.000 0.961 295 Y CA -1.293 56.239 58.100 -0.947 0.000 1.100 295 Y CB 1.608 38.954 38.460 -1.857 0.000 1.179 295 Y HN 0.177 nan 8.280 nan 0.000 0.454 296 D N 4.022 123.786 120.400 -1.061 0.000 2.380 296 D HA 0.070 4.709 4.640 -0.001 0.000 0.230 296 D C 1.007 176.772 176.300 -0.892 0.000 1.154 296 D CA 0.179 53.734 54.000 -0.741 0.000 0.859 296 D CB 1.356 41.866 40.800 -0.484 0.000 1.045 296 D HN 0.812 nan 8.370 nan 0.000 0.495 297 T N 1.510 115.760 114.554 -0.507 0.000 2.951 297 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 297 T C 1.888 176.515 174.700 -0.122 0.000 1.073 297 T CA 0.405 62.391 62.100 -0.190 0.000 1.134 297 T CB -0.022 68.867 68.868 0.036 0.000 0.884 297 T HN 0.323 nan 8.240 nan 0.000 0.479 298 L N 1.118 122.247 121.223 -0.156 0.000 2.007 298 L HA 0.220 4.560 4.340 -0.001 0.000 0.205 298 L C 2.698 179.500 176.870 -0.114 0.000 1.073 298 L CA 1.541 56.321 54.840 -0.101 0.000 0.744 298 L CB -0.393 41.610 42.059 -0.093 0.000 0.898 298 L HN 0.019 nan 8.230 nan 0.000 0.435 299 R N 0.135 120.531 120.500 -0.173 0.000 2.276 299 R HA 0.022 4.361 4.340 -0.001 0.000 0.203 299 R C -0.055 176.143 176.300 -0.170 0.000 1.017 299 R CA 0.331 56.340 56.100 -0.151 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 -0.273 0.000 3.150 300 K HA -0.184 4.135 4.320 -0.001 0.000 0.267 300 K C -0.488 175.964 176.600 -0.247 0.000 1.028 300 K CA 0.957 57.107 56.287 -0.229 0.000 0.753 300 K CB -1.728 30.791 32.500 0.032 0.000 1.288 300 K HN 0.177 nan 8.250 nan 0.000 0.473 301 T N -0.551 113.669 114.554 -0.557 0.000 2.933 301 T HA 0.504 4.854 4.350 -0.001 0.000 0.305 301 T C -1.142 173.342 174.700 -0.360 0.000 1.092 301 T CA -0.717 61.234 62.100 -0.247 0.000 1.008 301 T CB 0.678 69.489 68.868 -0.096 0.000 1.102 301 T HN 0.307 nan 8.240 nan 0.000 0.469 302 W N 3.029 124.347 121.300 0.030 0.000 2.184 302 W HA 0.401 5.061 4.660 -0.001 0.000 0.338 302 W C 1.102 177.624 176.519 0.005 0.000 1.257 302 W CA -0.415 56.989 57.345 0.099 0.000 1.243 302 W CB 0.454 30.034 29.460 0.201 0.000 1.122 302 W HN 0.526 nan 8.180 nan 0.000 0.585 303 N N 3.171 122.026 118.700 0.259 0.000 2.406 303 N HA -0.062 4.678 4.740 -0.001 0.000 0.274 303 N C 0.939 176.564 175.510 0.192 0.000 1.249 303 N CA 0.343 53.489 53.050 0.159 0.000 0.951 303 N CB 0.600 39.154 38.487 0.111 0.000 1.241 303 N HN 0.394 nan 8.380 nan 0.000 0.485 304 K N 2.828 123.314 120.400 0.143 0.000 2.057 304 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 304 K C 0.740 177.384 176.600 0.073 0.000 1.049 304 K CA 1.172 57.525 56.287 0.109 0.000 0.931 304 K CB 0.011 32.560 32.500 0.081 0.000 0.714 304 K HN 0.548 nan 8.250 nan 0.000 0.440 305 D N 1.185 121.627 120.400 0.070 0.000 2.104 305 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 305 D C 2.167 178.506 176.300 0.066 0.000 0.994 305 D CA 0.946 54.983 54.000 0.063 0.000 0.830 305 D CB -0.185 40.654 40.800 0.064 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.109 121.378 121.223 0.077 0.000 2.109 306 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 306 L C 2.381 179.270 176.870 0.032 0.000 1.086 306 L CA 0.199 55.075 54.840 0.060 0.000 0.760 306 L CB -0.185 41.910 42.059 0.061 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.218 121.479 121.223 0.064 0.000 2.083 307 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 307 L C 2.368 179.199 176.870 -0.065 0.000 1.083 307 L CA 1.770 56.599 54.840 -0.018 0.000 0.752 307 L CB -0.393 41.604 42.059 -0.104 0.000 0.899 307 L HN 0.180 nan 8.230 nan 0.000 0.433 308 E N -0.297 119.887 120.200 -0.026 0.000 2.072 308 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 308 E C 2.160 178.756 176.600 -0.006 0.000 0.985 308 E CA 1.373 57.758 56.400 -0.026 0.000 0.801 308 E CB -0.335 29.364 29.700 -0.002 0.000 0.750 308 E HN 0.543 nan 8.360 nan 0.000 0.452 309 A N 0.202 123.033 122.820 0.018 0.000 1.940 309 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 309 A C 2.206 179.802 177.584 0.020 0.000 1.176 309 A CA 1.404 53.459 52.037 0.031 0.000 0.631 309 A CB -0.592 18.447 19.000 0.065 0.000 0.814 309 A HN 0.330 nan 8.150 nan 0.000 0.446 310 L N -0.924 120.315 121.223 0.026 0.000 2.068 310 L HA 0.060 4.400 4.340 -0.001 0.000 0.204 310 L C 0.764 177.727 176.870 0.153 0.000 1.076 310 L CA 0.391 55.298 54.840 0.112 0.000 0.753 310 L CB -0.217 41.965 42.059 0.205 0.000 0.910 310 L HN 0.249 nan 8.230 nan 0.000 0.439 311 I N 0.000 120.555 120.570 -0.026 0.000 2.984 311 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 311 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 311 I CB 0.000 37.788 38.000 -0.353 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494