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 2pjx_1_B DATA FIRST_RESID 8 DATA SEQUENCE RGLKSVVWRK IKTAVFDDCR KEGEWKIMLL DEFTTKLLSS CCKMTDLLEE DATA SEQUENCE GITVIENIYK NREPVRQMKA LYFISPTPKS VDCFLRDFGS KSEKKYKAAY DATA SEQUENCE IYFTDFCPDS LFNKIKASCS KSIRRCKEIN ISFIPQESQV YTLDVPDAFY DATA SEQUENCE YCYSPDPSNA SRKEVVMEAM AEQIVTVCAT LDENPGVRYK SKPLDNASKL DATA SEQUENCE AQLVEKKLED YYKIDEKGLI KGKTQSQLLI IDRGFDPVST VLHELTFQAM DATA SEQUENCE AYDLLPIEND TYKYXXXXXX XEAVLEEDDD LWVRVRHRHI AVVLEEIXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXKMPHF RKQISKQVVH LNLAEDCMNK DATA SEQUENCE FKLNIEKLCK TEQDLALGTD AEGQRVKDSM LVLLPVLLNK NHDNCDKIRA DATA SEQUENCE VLLYIFGING TTEENLDRLI HNVKIEDDSD MIRNWSHLGV PIVPPSQQAK DATA SEQUENCE PLRKDRSAEE TFQLSRWTPF IKDIMEDAID NRLDSKEWPY CSRCXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK NGSRLIIFVI GGITYSEMRC AYEVSQAHKS DATA SEQUENCE CEVIIGSTHI LTPRKLLDDI KMLNKSK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.333 176.300 0.055 0.000 0.893 8 R CA 0.000 56.130 56.100 0.049 0.000 0.921 8 R CB 0.000 30.320 30.300 0.033 0.000 0.687 9 G N 1.089 109.933 108.800 0.075 0.000 2.537 9 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 9 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 9 G C 0.492 175.464 174.900 0.120 0.000 1.189 9 G CA -0.477 44.677 45.100 0.089 0.000 0.881 9 G HN 0.011 nan 8.290 nan 0.000 0.535 10 L N 0.679 121.986 121.223 0.141 0.000 1.989 10 L HA -0.085 4.255 4.340 0.000 0.000 0.211 10 L C 3.026 180.030 176.870 0.222 0.000 1.071 10 L CA 2.390 57.345 54.840 0.192 0.000 0.749 10 L CB -0.448 41.751 42.059 0.233 0.000 0.890 10 L HN 0.792 nan 8.230 nan 0.000 0.431 11 K N -1.820 118.706 120.400 0.210 0.000 2.283 11 K HA -0.117 4.203 4.320 0.000 0.000 0.202 11 K C 2.096 178.821 176.600 0.208 0.000 1.048 11 K CA 1.456 57.862 56.287 0.198 0.000 0.948 11 K CB -0.466 32.137 32.500 0.172 0.000 0.742 11 K HN 0.316 nan 8.250 nan 0.000 0.458 12 S N 0.834 116.647 115.700 0.189 0.000 2.357 12 S HA -0.062 4.408 4.470 0.000 0.000 0.221 12 S C 2.022 176.751 174.600 0.214 0.000 1.031 12 S CA 0.731 59.053 58.200 0.205 0.000 0.982 12 S CB -0.238 63.053 63.200 0.152 0.000 0.853 12 S HN 0.212 nan 8.310 nan 0.000 0.458 13 V N 1.818 121.834 119.914 0.169 0.000 2.255 13 V HA -0.171 3.949 4.120 0.000 0.000 0.247 13 V C 2.542 178.719 176.094 0.139 0.000 1.051 13 V CA 2.086 64.470 62.300 0.141 0.000 1.018 13 V CB -0.747 31.157 31.823 0.135 0.000 0.641 13 V HN 0.448 nan 8.190 nan 0.000 0.445 14 V N -0.429 119.588 119.914 0.171 0.000 2.252 14 V HA -0.336 3.784 4.120 0.000 0.000 0.249 14 V C 2.104 178.269 176.094 0.118 0.000 1.056 14 V CA 2.644 65.015 62.300 0.118 0.000 1.022 14 V CB -0.867 30.997 31.823 0.068 0.000 0.641 14 V HN 0.829 nan 8.190 nan 0.000 0.445 15 W N 1.223 122.545 121.300 0.038 0.000 2.333 15 W HA -0.240 4.420 4.660 0.000 0.000 0.316 15 W C 2.659 179.200 176.519 0.037 0.000 1.215 15 W CA 1.967 59.339 57.345 0.044 0.000 1.278 15 W CB -0.361 29.133 29.460 0.057 0.000 1.154 15 W HN 0.144 nan 8.180 nan 0.000 0.486 16 R N 0.486 120.952 120.500 -0.057 0.000 2.117 16 R HA -0.235 4.105 4.340 0.000 0.000 0.243 16 R C 2.434 178.599 176.300 -0.225 0.000 1.143 16 R CA 2.356 58.356 56.100 -0.167 0.000 0.968 16 R CB -0.434 29.877 30.300 0.018 0.000 0.863 16 R HN 0.159 nan 8.270 nan 0.000 0.444 17 K N 0.545 120.858 120.400 -0.146 0.000 2.007 17 K HA -0.096 4.224 4.320 0.000 0.000 0.206 17 K C 1.926 178.365 176.600 -0.268 0.000 1.047 17 K CA 1.236 57.438 56.287 -0.141 0.000 0.937 17 K CB 0.011 32.483 32.500 -0.046 0.000 0.718 17 K HN 0.014 nan 8.250 nan 0.000 0.438 18 I N 1.917 122.286 120.570 -0.335 0.000 2.151 18 I HA -0.320 3.850 4.170 0.000 0.000 0.243 18 I C 2.469 178.137 176.117 -0.748 0.000 1.080 18 I CA 1.555 62.520 61.300 -0.558 0.000 1.339 18 I CB -0.909 36.797 38.000 -0.490 0.000 1.039 18 I HN 0.364 nan 8.210 nan 0.000 0.409 19 K N 0.193 120.129 120.400 -0.774 0.000 2.097 19 K HA -0.210 4.110 4.320 0.000 0.000 0.206 19 K C 2.199 178.574 176.600 -0.376 0.000 1.049 19 K CA 2.120 58.020 56.287 -0.644 0.000 0.933 19 K CB -0.011 31.963 32.500 -0.877 0.000 0.717 19 K HN 0.439 nan 8.250 nan 0.000 0.442 20 T N -1.480 112.873 114.554 -0.334 0.000 2.983 20 T HA 0.123 4.473 4.350 0.000 0.000 0.250 20 T C 1.891 176.458 174.700 -0.221 0.000 1.037 20 T CA 0.820 62.789 62.100 -0.218 0.000 1.142 20 T CB 0.006 68.790 68.868 -0.141 0.000 0.876 20 T HN 0.173 nan 8.240 nan 0.000 0.455 21 A N 0.553 123.222 122.820 -0.251 0.000 1.933 21 A HA 0.165 4.485 4.320 0.000 0.000 0.218 21 A C 2.332 179.728 177.584 -0.314 0.000 1.175 21 A CA 1.976 53.892 52.037 -0.201 0.000 0.628 21 A CB -0.606 18.299 19.000 -0.158 0.000 0.814 21 A HN 0.476 nan 8.150 nan 0.000 0.444 22 V N -2.532 116.995 119.914 -0.645 0.000 2.870 22 V HA 0.079 4.199 4.120 0.000 0.000 0.232 22 V C 2.074 177.570 176.094 -0.996 0.000 1.161 22 V CA 0.762 62.351 62.300 -1.185 0.000 1.204 22 V CB -1.057 29.783 31.823 -1.638 0.000 1.003 22 V HN 0.513 nan 8.190 nan 0.000 0.499 23 F N 1.231 120.811 119.950 -0.616 0.000 2.084 23 F HA -0.160 4.367 4.527 0.000 0.000 0.296 23 F C 2.373 177.960 175.800 -0.356 0.000 1.111 23 F CA 1.653 59.371 58.000 -0.470 0.000 1.224 23 F CB -0.345 38.414 39.000 -0.401 0.000 0.991 23 F HN 0.178 nan 8.300 nan 0.000 0.471 24 D N -0.085 120.239 120.400 -0.125 0.000 2.263 24 D HA -0.176 4.464 4.640 0.000 0.000 0.208 24 D C 1.512 177.745 176.300 -0.110 0.000 0.971 24 D CA 1.167 55.097 54.000 -0.116 0.000 0.867 24 D CB -0.590 40.144 40.800 -0.110 0.000 0.929 24 D HN 0.291 nan 8.370 nan 0.000 0.492 25 D N -0.928 119.394 120.400 -0.131 0.000 2.269 25 D HA -0.095 4.546 4.640 0.000 0.000 0.208 25 D C 1.258 177.568 176.300 0.017 0.000 0.963 25 D CA 0.894 54.874 54.000 -0.033 0.000 0.864 25 D CB 0.234 41.055 40.800 0.035 0.000 0.936 25 D HN 0.339 nan 8.370 nan 0.000 0.505 26 C N -0.884 118.369 119.300 -0.078 0.000 3.512 26 C HA 0.509 4.969 4.460 0.000 0.000 0.276 26 C C 0.687 175.525 174.990 -0.254 0.000 1.592 26 C CA -0.998 57.917 59.018 -0.171 0.000 1.803 26 C CB -1.568 25.971 27.740 -0.334 0.000 2.996 26 C HN -0.008 nan 8.230 nan 0.000 0.590 27 R N 2.707 123.093 120.500 -0.190 0.000 2.489 27 R HA 0.282 4.622 4.340 0.000 0.000 0.287 27 R C -0.149 176.037 176.300 -0.190 0.000 1.053 27 R CA 0.823 56.793 56.100 -0.216 0.000 1.036 27 R CB 0.228 30.409 30.300 -0.199 0.000 0.966 27 R HN 0.588 nan 8.270 nan 0.000 0.432 28 K N 3.578 123.848 120.400 -0.216 0.000 2.575 28 K HA 0.081 4.401 4.320 0.000 0.000 0.236 28 K C -0.117 176.357 176.600 -0.210 0.000 0.976 28 K CA -0.342 55.849 56.287 -0.160 0.000 0.985 28 K CB 1.117 33.550 32.500 -0.112 0.000 1.198 28 K HN 0.782 nan 8.250 nan 0.000 0.464 29 E N 2.216 122.299 120.200 -0.196 0.000 2.333 29 E HA -0.172 4.178 4.350 0.000 0.000 0.200 29 E C 1.504 177.945 176.600 -0.265 0.000 1.010 29 E CA 1.695 57.943 56.400 -0.254 0.000 0.841 29 E CB 0.106 29.707 29.700 -0.165 0.000 0.757 29 E HN 0.923 nan 8.360 nan 0.000 0.508 30 G N 0.612 109.321 108.800 -0.152 0.000 2.422 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 30 G C 0.600 175.473 174.900 -0.046 0.000 1.146 30 G CA 1.093 46.159 45.100 -0.057 0.000 0.769 30 G HN 0.436 nan 8.290 nan 0.000 0.547 31 E N -2.203 117.887 120.200 -0.182 0.000 2.428 31 E HA 0.516 4.866 4.350 0.000 0.000 0.259 31 E C -1.239 175.223 176.600 -0.231 0.000 0.930 31 E CA -1.287 55.119 56.400 0.010 0.000 0.823 31 E CB 1.312 31.052 29.700 0.067 0.000 1.403 31 E HN 0.175 nan 8.360 nan 0.000 0.415 32 W N -0.062 121.210 121.300 -0.048 0.000 3.033 32 W HA 0.444 5.104 4.660 0.000 0.000 0.336 32 W C -0.490 175.988 176.519 -0.069 0.000 1.173 32 W CA -0.688 56.618 57.345 -0.064 0.000 1.185 32 W CB 2.684 32.111 29.460 -0.056 0.000 1.425 32 W HN 0.413 nan 8.180 nan 0.000 0.536 33 K N 1.957 122.421 120.400 0.108 0.000 2.385 33 K HA 0.547 4.867 4.320 0.000 0.000 0.248 33 K C -0.465 176.116 176.600 -0.031 0.000 0.955 33 K CA -0.950 55.335 56.287 -0.003 0.000 0.816 33 K CB 2.679 35.131 32.500 -0.081 0.000 1.250 33 K HN 0.300 nan 8.250 nan 0.000 0.434 34 I N 2.685 123.181 120.570 -0.124 0.000 2.441 34 I HA 0.226 4.396 4.170 0.000 0.000 0.287 34 I C -0.004 175.992 176.117 -0.202 0.000 1.049 34 I CA -0.212 60.972 61.300 -0.193 0.000 1.381 34 I CB 0.840 38.597 38.000 -0.404 0.000 1.409 34 I HN 0.484 nan 8.210 nan 0.000 0.523 35 M N 7.263 126.797 119.600 -0.111 0.000 2.294 35 M HA 0.510 4.990 4.480 0.000 0.000 0.335 35 M C -1.779 174.484 176.300 -0.061 0.000 1.079 35 M CA -0.650 54.613 55.300 -0.061 0.000 0.982 35 M CB 1.566 34.209 32.600 0.073 0.000 1.651 35 M HN 0.396 nan 8.290 nan 0.000 0.437 36 L N 6.280 127.446 121.223 -0.095 0.000 2.313 36 L HA 0.614 4.954 4.340 0.000 0.000 0.283 36 L C -1.222 175.688 176.870 0.066 0.000 1.013 36 L CA -0.221 54.606 54.840 -0.022 0.000 0.816 36 L CB 1.628 43.655 42.059 -0.054 0.000 1.236 36 L HN 0.661 nan 8.230 nan 0.000 0.419 37 L N 2.283 123.525 121.223 0.032 0.000 2.362 37 L HA 0.616 4.956 4.340 0.000 0.000 0.271 37 L C -0.469 176.321 176.870 -0.133 0.000 1.002 37 L CA -0.905 53.928 54.840 -0.011 0.000 0.818 37 L CB 1.866 43.926 42.059 0.002 0.000 1.298 37 L HN 0.606 nan 8.230 nan 0.000 0.420 38 D N -0.250 120.041 120.400 -0.182 0.000 2.511 38 D HA 0.101 4.741 4.640 0.000 0.000 0.276 38 D C 0.826 177.071 176.300 -0.092 0.000 1.220 38 D CA -0.587 53.179 54.000 -0.390 0.000 1.077 38 D CB 0.630 41.243 40.800 -0.311 0.000 1.126 38 D HN 0.645 nan 8.370 nan 0.000 0.583 39 E N -0.918 119.374 120.200 0.153 0.000 2.021 39 E HA -0.265 4.085 4.350 0.000 0.000 0.200 39 E C 1.875 178.568 176.600 0.154 0.000 1.015 39 E CA 1.142 57.696 56.400 0.257 0.000 0.824 39 E CB -0.337 29.586 29.700 0.372 0.000 0.762 39 E HN 0.445 nan 8.360 nan 0.000 0.454 40 F N 1.769 121.752 119.950 0.054 0.000 2.063 40 F HA -0.278 4.249 4.527 0.000 0.000 0.298 40 F C 2.581 178.336 175.800 -0.074 0.000 1.109 40 F CA 2.775 60.775 58.000 -0.000 0.000 1.212 40 F CB -1.067 37.927 39.000 -0.010 0.000 0.973 40 F HN 0.210 nan 8.300 nan 0.000 0.480 41 T N -2.784 111.613 114.554 -0.261 0.000 2.803 41 T HA -0.195 4.155 4.350 0.000 0.000 0.269 41 T C 1.856 176.372 174.700 -0.307 0.000 1.052 41 T CA 1.808 63.607 62.100 -0.502 0.000 1.136 41 T CB -1.341 67.161 68.868 -0.610 0.000 0.864 41 T HN 0.361 nan 8.240 nan 0.000 0.467 42 T N 2.119 116.576 114.554 -0.161 0.000 2.652 42 T HA -0.073 4.277 4.350 0.000 0.000 0.267 42 T C 1.966 176.604 174.700 -0.103 0.000 1.039 42 T CA 1.343 63.400 62.100 -0.072 0.000 1.153 42 T CB -0.276 68.587 68.868 -0.009 0.000 0.863 42 T HN 0.455 nan 8.240 nan 0.000 0.428 43 K N 0.733 121.045 120.400 -0.146 0.000 2.103 43 K HA -0.010 4.310 4.320 0.000 0.000 0.207 43 K C 2.319 178.779 176.600 -0.233 0.000 1.048 43 K CA 0.861 57.059 56.287 -0.149 0.000 0.930 43 K CB -0.441 31.993 32.500 -0.110 0.000 0.716 43 K HN 0.275 nan 8.250 nan 0.000 0.444 44 L N 0.965 121.917 121.223 -0.452 0.000 1.994 44 L HA -0.212 4.128 4.340 0.000 0.000 0.208 44 L C 2.266 179.068 176.870 -0.113 0.000 1.071 44 L CA 1.387 55.980 54.840 -0.412 0.000 0.745 44 L CB -0.166 41.522 42.059 -0.619 0.000 0.892 44 L HN 0.224 nan 8.230 nan 0.000 0.431 45 L N -1.103 120.104 121.223 -0.026 0.000 2.072 45 L HA -0.169 4.171 4.340 0.000 0.000 0.205 45 L C 2.624 179.536 176.870 0.069 0.000 1.079 45 L CA 1.022 55.941 54.840 0.132 0.000 0.752 45 L CB -0.279 41.919 42.059 0.231 0.000 0.906 45 L HN 0.205 nan 8.230 nan 0.000 0.436 46 S N -0.801 114.908 115.700 0.015 0.000 2.383 46 S HA -0.242 4.228 4.470 0.000 0.000 0.229 46 S C 2.147 176.747 174.600 -0.001 0.000 1.030 46 S CA 1.651 59.850 58.200 -0.001 0.000 1.002 46 S CB -0.341 62.854 63.200 -0.009 0.000 0.829 46 S HN 0.490 nan 8.310 nan 0.000 0.467 47 S N 0.675 116.376 115.700 0.001 0.000 2.399 47 S HA -0.127 4.343 4.470 0.000 0.000 0.231 47 S C 1.743 176.371 174.600 0.047 0.000 1.022 47 S CA 1.316 59.530 58.200 0.024 0.000 0.983 47 S CB -0.453 62.753 63.200 0.010 0.000 0.803 47 S HN 0.799 nan 8.310 nan 0.000 0.480 48 C N 0.269 119.602 119.300 0.055 0.000 3.386 48 C HA 0.772 5.232 4.460 0.000 0.000 0.279 48 C C 0.372 175.325 174.990 -0.061 0.000 1.508 48 C CA -0.975 58.089 59.018 0.076 0.000 1.801 48 C CB -1.604 26.253 27.740 0.196 0.000 2.798 48 C HN 0.757 nan 8.230 nan 0.000 0.605 49 C N -1.224 117.995 119.300 -0.135 0.000 3.275 49 C HA 0.727 5.187 4.460 0.000 0.000 0.345 49 C C -1.252 173.615 174.990 -0.206 0.000 1.257 49 C CA -0.672 58.136 59.018 -0.351 0.000 1.203 49 C CB 0.759 28.042 27.740 -0.762 0.000 1.492 49 C HN 0.385 nan 8.230 nan 0.000 0.484 50 K N 1.653 121.918 120.400 -0.226 0.000 2.156 50 K HA 0.608 4.928 4.320 0.000 0.000 0.271 50 K C 1.198 177.721 176.600 -0.129 0.000 0.995 50 K CA -0.678 55.527 56.287 -0.137 0.000 0.890 50 K CB 0.867 33.298 32.500 -0.114 0.000 1.073 50 K HN 0.688 nan 8.250 nan 0.000 0.454 51 M N 2.043 121.599 119.600 -0.073 0.000 2.706 51 M HA -0.078 4.402 4.480 0.000 0.000 0.251 51 M C 0.710 176.977 176.300 -0.055 0.000 1.070 51 M CA 0.983 56.255 55.300 -0.048 0.000 1.073 51 M CB -1.175 31.415 32.600 -0.016 0.000 1.449 51 M HN 0.577 nan 8.290 nan 0.000 0.531 52 T N 0.536 115.047 114.554 -0.070 0.000 2.857 52 T HA -0.098 4.252 4.350 0.000 0.000 0.266 52 T C 1.380 176.037 174.700 -0.071 0.000 1.048 52 T CA 1.168 63.230 62.100 -0.063 0.000 1.139 52 T CB -0.087 68.744 68.868 -0.061 0.000 0.874 52 T HN 0.383 nan 8.240 nan 0.000 0.455 53 D N 1.573 121.902 120.400 -0.119 0.000 2.178 53 D HA -0.032 4.608 4.640 0.000 0.000 0.201 53 D C 2.015 178.270 176.300 -0.074 0.000 0.980 53 D CA 0.726 54.646 54.000 -0.133 0.000 0.842 53 D CB -0.270 40.334 40.800 -0.327 0.000 0.948 53 D HN 0.353 nan 8.370 nan 0.000 0.472 54 L N 0.392 121.558 121.223 -0.094 0.000 2.349 54 L HA -0.155 4.185 4.340 0.000 0.000 0.220 54 L C 2.352 179.142 176.870 -0.132 0.000 1.130 54 L CA 0.146 54.888 54.840 -0.165 0.000 0.791 54 L CB -0.265 41.718 42.059 -0.126 0.000 0.918 54 L HN 0.050 nan 8.230 nan 0.000 0.444 55 L N -0.007 121.200 121.223 -0.027 0.000 2.095 55 L HA -0.114 4.226 4.340 0.000 0.000 0.204 55 L C 2.199 179.156 176.870 0.145 0.000 1.080 55 L CA 1.558 56.450 54.840 0.087 0.000 0.759 55 L CB -0.202 41.895 42.059 0.063 0.000 0.914 55 L HN 0.106 nan 8.230 nan 0.000 0.439 56 E N -0.245 119.990 120.200 0.058 0.000 2.401 56 E HA -0.149 4.201 4.350 0.000 0.000 0.199 56 E C 1.321 177.895 176.600 -0.044 0.000 1.023 56 E CA 0.789 57.216 56.400 0.046 0.000 0.859 56 E CB -0.030 29.694 29.700 0.040 0.000 0.780 56 E HN 0.450 nan 8.360 nan 0.000 0.523 57 E N -0.947 119.175 120.200 -0.131 0.000 2.481 57 E HA 0.162 4.512 4.350 0.000 0.000 0.198 57 E C 0.968 177.359 176.600 -0.348 0.000 1.027 57 E CA 0.487 56.709 56.400 -0.296 0.000 0.900 57 E CB 0.979 30.311 29.700 -0.614 0.000 0.993 57 E HN 0.250 nan 8.360 nan 0.000 0.482 58 G N 1.467 110.094 108.800 -0.288 0.000 2.130 58 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 58 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 58 G C -0.038 174.786 174.900 -0.127 0.000 0.999 58 G CA -0.287 44.543 45.100 -0.451 0.000 0.686 58 G HN 0.126 nan 8.290 nan 0.000 0.515 59 I N 1.530 122.088 120.570 -0.021 0.000 2.354 59 I HA 0.410 4.580 4.170 0.000 0.000 0.286 59 I C 1.290 177.478 176.117 0.119 0.000 1.007 59 I CA 0.410 61.718 61.300 0.013 0.000 1.167 59 I CB 0.821 38.758 38.000 -0.104 0.000 1.320 59 I HN 0.130 nan 8.210 nan 0.000 0.458 60 T N 5.685 120.322 114.554 0.138 0.000 3.010 60 T HA 0.199 4.549 4.350 0.000 0.000 0.252 60 T C 0.507 175.211 174.700 0.007 0.000 1.047 60 T CA 0.669 62.807 62.100 0.063 0.000 1.140 60 T CB 0.385 69.274 68.868 0.035 0.000 0.885 60 T HN 0.257 nan 8.240 nan 0.000 0.464 61 V N 3.090 123.006 119.914 0.005 0.000 2.709 61 V HA 0.570 4.690 4.120 0.000 0.000 0.308 61 V C -0.463 175.628 176.094 -0.005 0.000 1.062 61 V CA -1.350 60.947 62.300 -0.005 0.000 0.901 61 V CB 1.654 33.473 31.823 -0.007 0.000 1.003 61 V HN 0.475 nan 8.190 nan 0.000 0.425 62 I N 0.678 121.253 120.570 0.008 0.000 2.412 62 I HA 0.827 4.997 4.170 0.000 0.000 0.296 62 I C -0.338 175.793 176.117 0.023 0.000 0.987 62 I CA 0.001 61.313 61.300 0.020 0.000 1.180 62 I CB 1.634 39.658 38.000 0.041 0.000 1.340 62 I HN 0.616 nan 8.210 nan 0.000 0.455 63 E N 4.106 124.321 120.200 0.025 0.000 2.393 63 E HA 0.263 4.613 4.350 0.000 0.000 0.273 63 E C -1.362 175.264 176.600 0.044 0.000 0.918 63 E CA -1.009 55.417 56.400 0.043 0.000 0.773 63 E CB 2.312 32.050 29.700 0.063 0.000 1.275 63 E HN 0.735 nan 8.360 nan 0.000 0.451 64 N N 2.140 120.873 118.700 0.055 0.000 2.470 64 N HA 0.052 4.792 4.740 0.000 0.000 0.268 64 N C 0.718 176.254 175.510 0.043 0.000 1.136 64 N CA -0.036 53.036 53.050 0.036 0.000 0.961 64 N CB 0.682 39.224 38.487 0.090 0.000 1.067 64 N HN 0.572 nan 8.380 nan 0.000 0.468 65 I N 4.392 124.931 120.570 -0.050 0.000 2.546 65 I HA -0.232 3.939 4.170 0.000 0.000 0.255 65 I C 0.942 177.112 176.117 0.089 0.000 1.163 65 I CA 0.919 62.245 61.300 0.044 0.000 1.457 65 I CB 0.046 38.084 38.000 0.063 0.000 1.092 65 I HN 0.694 nan 8.210 nan 0.000 0.434 66 Y N 0.605 120.992 120.300 0.145 0.000 2.242 66 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 66 Y C 1.365 177.324 175.900 0.099 0.000 1.137 66 Y CA 0.268 58.437 58.100 0.115 0.000 1.181 66 Y CB -0.166 38.351 38.460 0.094 0.000 0.989 66 Y HN -0.003 nan 8.280 nan 0.000 0.527 67 K N 1.404 121.952 120.400 0.247 0.000 2.144 67 K HA 0.107 4.427 4.320 0.000 0.000 0.270 67 K C -0.694 175.986 176.600 0.133 0.000 1.005 67 K CA -0.441 55.947 56.287 0.167 0.000 0.932 67 K CB 0.553 33.138 32.500 0.141 0.000 1.021 67 K HN -0.116 nan 8.250 nan 0.000 0.462 68 N N 1.797 120.558 118.700 0.101 0.000 2.488 68 N HA 0.236 4.976 4.740 0.000 0.000 0.274 68 N C -1.168 174.383 175.510 0.069 0.000 1.111 68 N CA -0.211 52.886 53.050 0.077 0.000 0.974 68 N CB 0.437 38.955 38.487 0.051 0.000 1.089 68 N HN 0.457 nan 8.380 nan 0.000 0.465 69 R N 0.862 121.403 120.500 0.067 0.000 2.831 69 R HA 0.481 4.821 4.340 0.000 0.000 0.266 69 R C -0.731 175.591 176.300 0.037 0.000 1.051 69 R CA -0.917 55.224 56.100 0.068 0.000 0.943 69 R CB 0.051 30.417 30.300 0.110 0.000 1.228 69 R HN 0.313 nan 8.270 nan 0.000 0.467 70 E N 1.528 121.754 120.200 0.044 0.000 2.414 70 E HA 0.120 4.470 4.350 0.000 0.000 0.263 70 E C -2.000 174.591 176.600 -0.015 0.000 1.000 70 E CA -1.592 54.819 56.400 0.018 0.000 0.914 70 E CB -0.355 29.369 29.700 0.040 0.000 0.948 70 E HN 0.326 nan 8.360 nan 0.000 0.444 71 P HA 0.030 nan 4.420 nan 0.000 0.267 71 P C -0.590 176.688 177.300 -0.038 0.000 1.205 71 P CA -0.016 62.968 63.100 -0.194 0.000 0.765 71 P CB 0.506 32.098 31.700 -0.180 0.000 0.828 72 V N 5.190 125.142 119.914 0.064 0.000 2.266 72 V HA 0.288 4.408 4.120 0.000 0.000 0.266 72 V C 1.394 177.632 176.094 0.240 0.000 1.036 72 V CA -0.236 62.196 62.300 0.220 0.000 0.828 72 V CB 0.573 32.600 31.823 0.341 0.000 1.081 72 V HN 0.495 nan 8.190 nan 0.000 0.449 73 R N 2.086 122.649 120.500 0.106 0.000 2.299 73 R HA 0.003 4.343 4.340 0.000 0.000 0.197 73 R C 1.975 178.349 176.300 0.124 0.000 0.971 73 R CA 0.627 56.782 56.100 0.091 0.000 1.030 73 R CB 0.379 30.689 30.300 0.018 0.000 0.932 73 R HN 0.795 nan 8.270 nan 0.000 0.477 74 Q N -0.605 119.270 119.800 0.124 0.000 2.282 74 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 74 Q C 0.327 176.404 176.000 0.129 0.000 0.878 74 Q CA 0.230 56.101 55.803 0.112 0.000 0.944 74 Q CB 0.522 29.308 28.738 0.081 0.000 1.100 74 Q HN 0.211 nan 8.270 nan 0.000 0.509 75 M N 1.077 120.773 119.600 0.160 0.000 2.613 75 M HA 0.421 4.901 4.480 0.000 0.000 0.301 75 M C -0.454 175.950 176.300 0.174 0.000 1.205 75 M CA -0.440 54.943 55.300 0.138 0.000 0.950 75 M CB 1.856 34.512 32.600 0.093 0.000 1.585 75 M HN -0.149 nan 8.290 nan 0.000 0.490 76 K N 0.505 120.972 120.400 0.111 0.000 2.203 76 K HA 0.678 4.998 4.320 0.000 0.000 0.251 76 K C -1.035 175.573 176.600 0.014 0.000 0.944 76 K CA -0.643 55.739 56.287 0.159 0.000 0.829 76 K CB 1.958 34.560 32.500 0.171 0.000 1.125 76 K HN 0.704 nan 8.250 nan 0.000 0.430 77 A N 2.858 125.749 122.820 0.119 0.000 2.288 77 A HA 0.417 4.737 4.320 0.000 0.000 0.320 77 A C -0.972 176.610 177.584 -0.003 0.000 1.217 77 A CA -0.650 51.309 52.037 -0.129 0.000 0.840 77 A CB 0.273 19.285 19.000 0.019 0.000 1.179 77 A HN 0.746 nan 8.150 nan 0.000 0.504 78 L N 3.473 124.617 121.223 -0.132 0.000 2.264 78 L HA 0.507 4.847 4.340 0.000 0.000 0.287 78 L C -1.482 175.349 176.870 -0.064 0.000 1.039 78 L CA -0.626 54.230 54.840 0.027 0.000 0.829 78 L CB 0.278 42.344 42.059 0.013 0.000 1.211 78 L HN 0.721 nan 8.230 nan 0.000 0.427 79 Y N 5.245 125.649 120.300 0.173 0.000 2.425 79 Y HA 0.194 4.744 4.550 0.000 0.000 0.347 79 Y C -0.257 175.757 175.900 0.190 0.000 0.976 79 Y CA 0.014 58.192 58.100 0.130 0.000 1.190 79 Y CB 0.708 39.168 38.460 0.000 0.000 1.136 79 Y HN 0.463 nan 8.280 nan 0.000 0.517 80 F N 7.427 127.443 119.950 0.110 0.000 2.311 80 F HA 0.583 5.111 4.527 0.000 0.000 0.371 80 F C -0.636 175.217 175.800 0.088 0.000 1.083 80 F CA -0.972 57.066 58.000 0.063 0.000 1.113 80 F CB 0.118 39.110 39.000 -0.014 0.000 1.349 80 F HN 0.377 nan 8.300 nan 0.000 0.470 81 I N 1.376 122.011 120.570 0.109 0.000 3.074 81 I HA 0.575 4.745 4.170 0.000 0.000 0.310 81 I C -0.663 175.567 176.117 0.189 0.000 1.153 81 I CA -1.060 60.286 61.300 0.077 0.000 0.993 81 I CB 2.080 40.173 38.000 0.155 0.000 1.237 81 I HN 0.313 nan 8.210 nan 0.000 0.443 82 S N 1.615 117.431 115.700 0.195 0.000 2.601 82 S HA 0.508 4.978 4.470 0.000 0.000 0.271 82 S C -2.495 172.268 174.600 0.272 0.000 1.305 82 S CA -1.260 57.064 58.200 0.208 0.000 1.022 82 S CB 0.558 63.812 63.200 0.091 0.000 0.940 82 S HN 0.625 nan 8.310 nan 0.000 0.525 83 P HA 0.277 nan 4.420 nan 0.000 0.247 83 P C -0.906 176.374 177.300 -0.034 0.000 1.756 83 P CA -0.095 62.930 63.100 -0.124 0.000 1.117 83 P CB -0.339 31.105 31.700 -0.426 0.000 1.869 84 T N 4.579 119.174 114.554 0.068 0.000 2.861 84 T HA 0.332 4.682 4.350 0.000 0.000 0.287 84 T C -1.644 173.115 174.700 0.097 0.000 1.003 84 T CA -1.708 60.437 62.100 0.075 0.000 0.977 84 T CB 2.085 71.022 68.868 0.115 0.000 0.996 84 T HN 0.015 nan 8.240 nan 0.000 0.448 85 P HA -0.196 nan 4.420 nan 0.000 0.216 85 P C 1.389 178.755 177.300 0.111 0.000 1.153 85 P CA 1.257 64.402 63.100 0.074 0.000 0.858 85 P CB 0.444 32.172 31.700 0.047 0.000 0.789 86 K N 0.036 120.514 120.400 0.129 0.000 2.002 86 K HA -0.093 4.227 4.320 0.000 0.000 0.209 86 K C 2.287 179.043 176.600 0.261 0.000 1.048 86 K CA 2.057 58.449 56.287 0.174 0.000 0.930 86 K CB -0.314 32.284 32.500 0.164 0.000 0.714 86 K HN 0.012 nan 8.250 nan 0.000 0.438 87 S N 0.367 116.243 115.700 0.293 0.000 2.382 87 S HA -0.106 4.364 4.470 0.000 0.000 0.228 87 S C 1.971 176.725 174.600 0.256 0.000 1.027 87 S CA 1.261 59.629 58.200 0.281 0.000 0.991 87 S CB -0.112 63.232 63.200 0.240 0.000 0.823 87 S HN 0.119 nan 8.310 nan 0.000 0.469 88 V N 2.282 122.340 119.914 0.240 0.000 2.591 88 V HA -0.107 4.013 4.120 0.000 0.000 0.249 88 V C 2.077 178.314 176.094 0.239 0.000 1.053 88 V CA 1.436 63.891 62.300 0.258 0.000 1.068 88 V CB -0.583 31.367 31.823 0.212 0.000 0.689 88 V HN 0.356 nan 8.190 nan 0.000 0.462 89 D N -0.324 120.184 120.400 0.180 0.000 2.117 89 D HA -0.171 4.469 4.640 0.000 0.000 0.197 89 D C 2.212 178.595 176.300 0.139 0.000 0.987 89 D CA 1.698 55.780 54.000 0.137 0.000 0.829 89 D CB -0.306 40.559 40.800 0.109 0.000 0.961 89 D HN 0.437 nan 8.370 nan 0.000 0.460 90 C N 0.605 120.017 119.300 0.186 0.000 2.398 90 C HA -0.198 4.262 4.460 0.000 0.000 0.276 90 C C 2.533 177.626 174.990 0.172 0.000 1.222 90 C CA 0.363 59.496 59.018 0.192 0.000 1.746 90 C CB -1.343 26.546 27.740 0.248 0.000 2.039 90 C HN 0.336 nan 8.230 nan 0.000 0.470 91 F N 1.315 121.291 119.950 0.043 0.000 2.095 91 F HA -0.137 4.390 4.527 0.000 0.000 0.298 91 F C 2.091 177.882 175.800 -0.016 0.000 1.104 91 F CA 1.585 59.519 58.000 -0.109 0.000 1.232 91 F CB -0.650 38.159 39.000 -0.318 0.000 0.987 91 F HN 0.109 nan 8.300 nan 0.000 0.475 92 L N 0.286 121.456 121.223 -0.090 0.000 2.187 92 L HA -0.265 4.075 4.340 0.000 0.000 0.213 92 L C 2.985 179.748 176.870 -0.178 0.000 1.100 92 L CA 1.438 56.181 54.840 -0.162 0.000 0.765 92 L CB -1.079 40.998 42.059 0.030 0.000 0.904 92 L HN 0.303 nan 8.230 nan 0.000 0.437 93 R N 0.276 120.710 120.500 -0.110 0.000 2.075 93 R HA -0.209 4.131 4.340 0.000 0.000 0.230 93 R C 1.826 178.029 176.300 -0.163 0.000 1.140 93 R CA 2.091 58.138 56.100 -0.088 0.000 0.928 93 R CB -1.625 28.665 30.300 -0.018 0.000 0.834 93 R HN 0.342 nan 8.270 nan 0.000 0.429 94 D N -0.066 120.226 120.400 -0.179 0.000 2.116 94 D HA -0.104 4.536 4.640 0.000 0.000 0.193 94 D C 0.657 176.660 176.300 -0.495 0.000 0.998 94 D CA 1.402 55.240 54.000 -0.270 0.000 0.836 94 D CB -0.275 40.513 40.800 -0.020 0.000 0.951 94 D HN 0.492 nan 8.370 nan 0.000 0.449 95 F N -0.293 119.364 119.950 -0.488 0.000 2.963 95 F HA 0.443 4.970 4.527 0.000 0.000 0.321 95 F C 1.583 177.194 175.800 -0.314 0.000 1.234 95 F CA -0.597 57.170 58.000 -0.388 0.000 1.296 95 F CB 0.911 39.633 39.000 -0.462 0.000 0.981 95 F HN -0.103 nan 8.300 nan 0.000 0.507 96 G N -0.552 108.157 108.800 -0.151 0.000 2.688 96 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 96 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 96 G C 0.881 175.740 174.900 -0.067 0.000 1.211 96 G CA -0.048 44.993 45.100 -0.099 0.000 0.853 96 G HN 0.176 nan 8.290 nan 0.000 0.591 97 S N 2.145 117.796 115.700 -0.082 0.000 3.864 97 S HA 0.449 4.920 4.470 0.000 0.000 0.202 97 S C 0.785 175.346 174.600 -0.066 0.000 1.402 97 S CA 0.217 58.379 58.200 -0.064 0.000 1.072 97 S CB -0.690 62.471 63.200 -0.065 0.000 1.383 97 S HN 0.758 nan 8.310 nan 0.000 0.458 98 K N 0.842 121.214 120.400 -0.046 0.000 2.539 98 K HA 0.241 4.561 4.320 0.000 0.000 0.271 98 K C 1.178 177.758 176.600 -0.032 0.000 1.004 98 K CA 0.968 57.239 56.287 -0.025 0.000 1.117 98 K CB -1.818 30.691 32.500 0.014 0.000 0.815 98 K HN 1.317 nan 8.250 nan 0.000 0.481 99 S N 0.164 115.841 115.700 -0.039 0.000 2.319 99 S HA -0.185 4.285 4.470 0.000 0.000 0.253 99 S C 0.965 175.520 174.600 -0.074 0.000 1.235 99 S CA 1.578 59.753 58.200 -0.041 0.000 1.388 99 S CB -1.755 61.431 63.200 -0.023 0.000 1.723 99 S HN 0.960 nan 8.310 nan 0.000 0.611 100 E N 1.182 121.318 120.200 -0.106 0.000 2.558 100 E HA 0.088 4.438 4.350 0.000 0.000 0.205 100 E C 0.230 176.683 176.600 -0.245 0.000 1.006 100 E CA -0.226 56.088 56.400 -0.144 0.000 0.961 100 E CB 0.364 29.992 29.700 -0.119 0.000 1.044 100 E HN 0.690 nan 8.360 nan 0.000 0.465 101 K N 1.730 121.958 120.400 -0.286 0.000 2.447 101 K HA 0.019 4.339 4.320 0.000 0.000 0.281 101 K C 0.307 176.524 176.600 -0.640 0.000 1.031 101 K CA 0.289 56.229 56.287 -0.577 0.000 1.019 101 K CB 1.163 33.387 32.500 -0.459 0.000 0.918 101 K HN -0.096 nan 8.250 nan 0.000 0.476 102 K N 2.191 122.047 120.400 -0.905 0.000 2.211 102 K HA -0.087 4.233 4.320 0.000 0.000 0.203 102 K C -0.055 175.992 176.600 -0.923 0.000 1.050 102 K CA 1.327 57.082 56.287 -0.887 0.000 0.945 102 K CB -0.088 31.779 32.500 -1.054 0.000 0.732 102 K HN 0.595 nan 8.250 nan 0.000 0.451 103 Y N -0.755 119.401 120.300 -0.239 0.000 2.576 103 Y HA 0.180 4.730 4.550 0.000 0.000 0.346 103 Y C 1.007 177.023 175.900 0.194 0.000 1.018 103 Y CA -1.142 57.010 58.100 0.086 0.000 1.050 103 Y CB 1.348 39.983 38.460 0.292 0.000 1.280 103 Y HN -0.363 nan 8.280 nan 0.000 0.474 104 K N 1.177 121.797 120.400 0.365 0.000 2.077 104 K HA -0.089 4.231 4.320 0.000 0.000 0.213 104 K C -0.057 176.775 176.600 0.387 0.000 1.051 104 K CA 1.887 58.349 56.287 0.292 0.000 0.929 104 K CB -0.120 32.521 32.500 0.234 0.000 0.715 104 K HN 0.743 nan 8.250 nan 0.000 0.451 105 A N -1.211 121.911 122.820 0.503 0.000 2.589 105 A HA 0.661 4.981 4.320 0.000 0.000 0.296 105 A C -1.689 176.115 177.584 0.366 0.000 1.062 105 A CA -0.424 51.857 52.037 0.407 0.000 0.686 105 A CB 1.649 20.802 19.000 0.255 0.000 1.282 105 A HN 0.213 nan 8.150 nan 0.000 0.404 106 A N 0.568 123.329 122.820 -0.099 0.000 2.312 106 A HA 0.769 5.089 4.320 0.000 0.000 0.326 106 A C -1.544 175.960 177.584 -0.133 0.000 1.172 106 A CA -0.277 51.705 52.037 -0.091 0.000 0.821 106 A CB 0.416 19.066 19.000 -0.583 0.000 1.166 106 A HN 0.931 nan 8.150 nan 0.000 0.493 107 Y N 1.900 122.234 120.300 0.057 0.000 2.363 107 Y HA 0.436 4.986 4.550 0.000 0.000 0.325 107 Y C -0.162 175.688 175.900 -0.083 0.000 0.984 107 Y CA -0.400 57.681 58.100 -0.032 0.000 1.248 107 Y CB 1.369 39.907 38.460 0.130 0.000 1.116 107 Y HN 0.513 nan 8.280 nan 0.000 0.470 108 I N 4.301 124.675 120.570 -0.327 0.000 2.331 108 I HA 0.253 4.423 4.170 0.000 0.000 0.292 108 I C -1.083 174.615 176.117 -0.698 0.000 0.998 108 I CA -0.722 60.278 61.300 -0.501 0.000 1.267 108 I CB 0.796 38.265 38.000 -0.886 0.000 1.386 108 I HN 0.466 nan 8.210 nan 0.000 0.476 109 Y N 5.941 126.091 120.300 -0.251 0.000 2.426 109 Y HA 0.413 4.963 4.550 0.000 0.000 0.325 109 Y C -0.480 175.421 175.900 0.002 0.000 0.989 109 Y CA -0.689 57.348 58.100 -0.104 0.000 1.284 109 Y CB 0.858 39.255 38.460 -0.104 0.000 1.104 109 Y HN 0.314 nan 8.280 nan 0.000 0.481 110 F N 1.410 121.493 119.950 0.223 0.000 2.427 110 F HA 0.142 4.669 4.527 0.000 0.000 0.352 110 F C 1.768 177.691 175.800 0.206 0.000 1.100 110 F CA -0.578 57.532 58.000 0.182 0.000 1.191 110 F CB 1.239 40.308 39.000 0.114 0.000 1.128 110 F HN 0.559 nan 8.300 nan 0.000 0.533 111 T N -1.911 112.864 114.554 0.368 0.000 2.929 111 T HA -0.098 4.252 4.350 0.000 0.000 0.271 111 T C 0.331 175.107 174.700 0.127 0.000 1.085 111 T CA 1.233 63.483 62.100 0.251 0.000 1.125 111 T CB -0.073 68.907 68.868 0.186 0.000 0.874 111 T HN 0.514 nan 8.240 nan 0.000 0.494 112 D N -1.191 119.267 120.400 0.096 0.000 2.643 112 D HA 0.339 4.979 4.640 0.000 0.000 0.283 112 D C -1.150 175.158 176.300 0.012 0.000 1.242 112 D CA -1.289 52.671 54.000 -0.066 0.000 0.863 112 D CB 1.012 41.740 40.800 -0.121 0.000 1.382 112 D HN 0.185 nan 8.370 nan 0.000 0.444 113 F N 0.824 120.778 119.950 0.007 0.000 2.604 113 F HA -0.019 4.508 4.527 0.000 0.000 0.393 113 F C 1.321 177.034 175.800 -0.145 0.000 1.043 113 F CA -0.180 57.790 58.000 -0.050 0.000 1.227 113 F CB 0.365 39.337 39.000 -0.046 0.000 1.016 113 F HN 0.023 nan 8.300 nan 0.000 0.556 114 C N 8.312 127.604 119.300 -0.013 0.000 2.256 114 C HA 0.311 4.771 4.460 0.000 0.000 0.333 114 C C -1.734 173.177 174.990 -0.132 0.000 1.183 114 C CA -2.300 56.563 59.018 -0.258 0.000 1.692 114 C CB -0.783 26.634 27.740 -0.537 0.000 2.274 114 C HN 0.474 nan 8.230 nan 0.000 0.509 115 P HA 0.106 nan 4.420 nan 0.000 0.266 115 P C 0.261 177.543 177.300 -0.030 0.000 1.215 115 P CA 0.515 63.578 63.100 -0.061 0.000 0.763 115 P CB 0.622 32.293 31.700 -0.048 0.000 0.806 116 D N 1.554 121.939 120.400 -0.026 0.000 2.378 116 D HA -0.129 4.511 4.640 0.000 0.000 0.227 116 D C 1.291 177.632 176.300 0.070 0.000 1.012 116 D CA 0.595 54.627 54.000 0.053 0.000 0.905 116 D CB -0.516 40.277 40.800 -0.012 0.000 0.895 116 D HN 0.344 nan 8.370 nan 0.000 0.532 117 S N 0.558 116.273 115.700 0.026 0.000 2.368 117 S HA -0.166 4.304 4.470 0.000 0.000 0.225 117 S C 2.070 176.690 174.600 0.033 0.000 1.030 117 S CA 0.611 58.825 58.200 0.023 0.000 0.999 117 S CB -0.786 62.417 63.200 0.005 0.000 0.844 117 S HN 0.323 nan 8.310 nan 0.000 0.459 118 L N -0.531 120.708 121.223 0.027 0.000 2.034 118 L HA 0.139 4.479 4.340 0.000 0.000 0.203 118 L C 2.483 179.382 176.870 0.048 0.000 1.074 118 L CA 1.444 56.298 54.840 0.023 0.000 0.748 118 L CB -0.777 41.269 42.059 -0.021 0.000 0.905 118 L HN 0.271 nan 8.230 nan 0.000 0.439 119 F N 1.459 121.358 119.950 -0.084 0.000 2.085 119 F HA -0.366 4.161 4.527 0.000 0.000 0.299 119 F C 2.523 178.319 175.800 -0.007 0.000 1.096 119 F CA 1.964 59.931 58.000 -0.055 0.000 1.227 119 F CB -0.414 38.539 39.000 -0.079 0.000 0.983 119 F HN 0.145 nan 8.300 nan 0.000 0.482 120 N N 0.465 119.263 118.700 0.163 0.000 2.094 120 N HA -0.226 4.514 4.740 0.000 0.000 0.191 120 N C 1.923 177.417 175.510 -0.028 0.000 1.023 120 N CA 1.572 54.666 53.050 0.072 0.000 0.857 120 N CB -0.336 38.208 38.487 0.095 0.000 1.013 120 N HN 0.439 nan 8.380 nan 0.000 0.426 121 K N 1.069 121.461 120.400 -0.013 0.000 2.057 121 K HA -0.102 4.218 4.320 0.000 0.000 0.207 121 K C 2.237 178.823 176.600 -0.023 0.000 1.049 121 K CA 1.018 57.301 56.287 -0.006 0.000 0.931 121 K CB -0.142 32.370 32.500 0.021 0.000 0.714 121 K HN 0.326 nan 8.250 nan 0.000 0.440 122 I N -1.672 118.862 120.570 -0.061 0.000 2.439 122 I HA -0.140 4.030 4.170 0.000 0.000 0.251 122 I C 2.209 178.235 176.117 -0.153 0.000 1.139 122 I CA 1.577 62.856 61.300 -0.036 0.000 1.438 122 I CB -0.533 37.451 38.000 -0.026 0.000 1.085 122 I HN -0.095 nan 8.210 nan 0.000 0.427 123 K N 1.689 121.890 120.400 -0.332 0.000 2.148 123 K HA 0.169 4.489 4.320 0.000 0.000 0.204 123 K C 2.161 178.695 176.600 -0.110 0.000 1.050 123 K CA 1.371 57.482 56.287 -0.294 0.000 0.942 123 K CB -1.175 31.120 32.500 -0.342 0.000 0.724 123 K HN 0.702 nan 8.250 nan 0.000 0.446 124 A N 1.757 124.534 122.820 -0.072 0.000 1.823 124 A HA 0.027 4.347 4.320 0.000 0.000 0.214 124 A C 1.813 179.387 177.584 -0.018 0.000 1.227 124 A CA 1.616 53.636 52.037 -0.028 0.000 0.616 124 A CB -0.995 17.997 19.000 -0.014 0.000 0.874 124 A HN 0.949 nan 8.150 nan 0.000 0.455 125 S N -1.018 114.677 115.700 -0.009 0.000 2.414 125 S HA 0.247 4.717 4.470 0.000 0.000 0.290 125 S C 0.522 175.127 174.600 0.009 0.000 1.160 125 S CA -0.206 57.993 58.200 -0.002 0.000 1.069 125 S CB 0.309 63.505 63.200 -0.007 0.000 1.012 125 S HN 0.595 nan 8.310 nan 0.000 0.510 126 C N 3.549 122.855 119.300 0.010 0.000 3.096 126 C HA 0.402 4.862 4.460 0.000 0.000 0.284 126 C C 0.576 175.600 174.990 0.056 0.000 1.379 126 C CA 0.817 59.846 59.018 0.019 0.000 1.686 126 C CB -1.161 26.578 27.740 -0.001 0.000 2.129 126 C HN 1.127 nan 8.230 nan 0.000 0.586 127 S N 0.247 115.980 115.700 0.055 0.000 2.935 127 S HA -0.132 4.338 4.470 0.000 0.000 0.851 127 S C -0.246 174.394 174.600 0.067 0.000 0.902 127 S CA 0.330 58.584 58.200 0.091 0.000 1.428 127 S CB -0.633 62.687 63.200 0.200 0.000 1.024 127 S HN 0.723 nan 8.310 nan 0.000 0.334 128 K N 1.326 121.756 120.400 0.049 0.000 2.675 128 K HA 0.033 4.353 4.320 0.000 0.000 0.194 128 K C 1.367 177.978 176.600 0.019 0.000 1.029 128 K CA 0.858 57.159 56.287 0.023 0.000 0.980 128 K CB -0.138 32.375 32.500 0.022 0.000 0.803 128 K HN 0.583 nan 8.250 nan 0.000 0.493 129 S N 0.161 115.895 115.700 0.057 0.000 2.528 129 S HA 0.134 4.604 4.470 0.000 0.000 0.219 129 S C 0.619 175.144 174.600 -0.126 0.000 0.985 129 S CA -0.033 58.206 58.200 0.065 0.000 0.914 129 S CB -0.018 63.376 63.200 0.323 0.000 0.776 129 S HN 0.210 nan 8.310 nan 0.000 0.526 130 I N 2.389 122.865 120.570 -0.156 0.000 2.363 130 I HA 0.232 4.402 4.170 0.000 0.000 0.292 130 I C 1.298 177.236 176.117 -0.299 0.000 1.075 130 I CA -0.172 60.973 61.300 -0.258 0.000 1.333 130 I CB 0.850 38.738 38.000 -0.187 0.000 1.415 130 I HN -0.034 nan 8.210 nan 0.000 0.502 131 R N 4.479 124.672 120.500 -0.512 0.000 2.195 131 R HA 0.315 4.655 4.340 0.000 0.000 0.197 131 R C 0.048 176.064 176.300 -0.473 0.000 0.990 131 R CA 0.619 56.376 56.100 -0.571 0.000 1.048 131 R CB 0.497 30.181 30.300 -1.026 0.000 0.997 131 R HN 0.476 nan 8.270 nan 0.000 0.502 132 R N -1.405 118.788 120.500 -0.512 0.000 2.626 132 R HA 0.390 4.730 4.340 0.000 0.000 0.274 132 R C -1.748 174.322 176.300 -0.383 0.000 1.031 132 R CA -0.694 55.218 56.100 -0.313 0.000 0.898 132 R CB 2.231 32.429 30.300 -0.170 0.000 1.222 132 R HN 0.053 nan 8.270 nan 0.000 0.455 133 C N 2.979 122.114 119.300 -0.276 0.000 2.432 133 C HA 0.538 4.999 4.460 0.000 0.000 0.334 133 C C -1.033 173.887 174.990 -0.118 0.000 1.155 133 C CA -0.448 58.427 59.018 -0.239 0.000 1.335 133 C CB 0.424 28.129 27.740 -0.058 0.000 1.964 133 C HN 0.725 nan 8.230 nan 0.000 0.444 134 K N 4.233 124.521 120.400 -0.187 0.000 2.468 134 K HA 0.443 4.763 4.320 0.000 0.000 0.252 134 K C -0.998 175.696 176.600 0.157 0.000 0.932 134 K CA -0.327 55.943 56.287 -0.029 0.000 0.794 134 K CB 2.093 34.527 32.500 -0.110 0.000 1.241 134 K HN 0.750 nan 8.250 nan 0.000 0.428 135 E N 3.509 123.850 120.200 0.235 0.000 2.156 135 E HA 0.178 4.528 4.350 0.000 0.000 0.279 135 E C 0.840 177.559 176.600 0.200 0.000 0.965 135 E CA -0.216 56.356 56.400 0.287 0.000 0.789 135 E CB 1.094 31.006 29.700 0.354 0.000 1.098 135 E HN 0.549 nan 8.360 nan 0.000 0.397 136 I N -0.114 120.568 120.570 0.187 0.000 3.854 136 I HA 0.214 4.384 4.170 0.000 0.000 0.312 136 I C -0.411 175.753 176.117 0.078 0.000 1.273 136 I CA -0.375 61.003 61.300 0.131 0.000 1.298 136 I CB -0.182 37.889 38.000 0.119 0.000 1.071 136 I HN 0.420 nan 8.210 nan 0.000 0.428 137 N N 1.909 120.624 118.700 0.025 0.000 2.746 137 N HA -0.132 4.608 4.740 0.000 0.000 0.250 137 N C -0.824 174.692 175.510 0.010 0.000 1.055 137 N CA 0.364 53.366 53.050 -0.081 0.000 0.699 137 N CB -1.474 36.915 38.487 -0.164 0.000 0.919 137 N HN 0.468 nan 8.380 nan 0.000 0.548 138 I N 0.152 120.766 120.570 0.075 0.000 2.390 138 I HA 0.218 4.388 4.170 0.000 0.000 0.283 138 I C 0.316 176.507 176.117 0.124 0.000 1.016 138 I CA -0.169 61.178 61.300 0.078 0.000 1.151 138 I CB 1.772 39.777 38.000 0.008 0.000 1.293 138 I HN 0.144 nan 8.210 nan 0.000 0.458 139 S N 6.934 122.736 115.700 0.170 0.000 2.835 139 S HA 0.421 4.892 4.470 0.000 0.000 0.248 139 S C -0.619 174.135 174.600 0.257 0.000 1.070 139 S CA -0.468 57.769 58.200 0.061 0.000 1.090 139 S CB -0.181 62.968 63.200 -0.086 0.000 0.978 139 S HN 0.485 nan 8.310 nan 0.000 0.510 140 F N -0.364 119.793 119.950 0.345 0.000 2.631 140 F HA 0.682 5.210 4.527 0.000 0.000 0.308 140 F C -1.226 174.807 175.800 0.389 0.000 1.097 140 F CA -1.491 56.716 58.000 0.346 0.000 0.952 140 F CB 0.732 39.865 39.000 0.221 0.000 1.307 140 F HN -0.190 nan 8.300 nan 0.000 0.450 141 I N 3.354 124.187 120.570 0.437 0.000 2.325 141 I HA 0.276 4.446 4.170 0.000 0.000 0.291 141 I C -2.297 174.038 176.117 0.364 0.000 1.019 141 I CA -2.326 59.111 61.300 0.228 0.000 1.302 141 I CB 1.276 39.399 38.000 0.204 0.000 1.401 141 I HN 0.368 nan 8.210 nan 0.000 0.485 142 P HA 0.091 nan 4.420 nan 0.000 0.252 142 P C 0.503 177.967 177.300 0.273 0.000 1.727 142 P CA -0.246 63.072 63.100 0.362 0.000 1.134 142 P CB 0.729 32.599 31.700 0.283 0.000 1.876 143 Q N 1.403 121.370 119.800 0.279 0.000 2.077 143 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 143 Q C 0.569 176.722 176.000 0.254 0.000 0.989 143 Q CA 1.693 57.636 55.803 0.232 0.000 0.853 143 Q CB 0.214 29.076 28.738 0.207 0.000 0.907 143 Q HN 0.581 nan 8.270 nan 0.000 0.418 144 E N -2.233 118.139 120.200 0.286 0.000 2.450 144 E HA 0.166 4.516 4.350 0.000 0.000 0.272 144 E C 0.709 177.500 176.600 0.318 0.000 0.967 144 E CA 0.329 56.923 56.400 0.324 0.000 0.818 144 E CB 1.459 31.384 29.700 0.376 0.000 1.401 144 E HN 0.045 nan 8.360 nan 0.000 0.450 145 S N -0.067 115.833 115.700 0.333 0.000 2.419 145 S HA -0.235 4.235 4.470 0.000 0.000 0.235 145 S C 1.245 175.930 174.600 0.140 0.000 1.019 145 S CA 1.471 59.811 58.200 0.234 0.000 0.982 145 S CB -0.007 63.325 63.200 0.220 0.000 0.789 145 S HN 0.494 nan 8.310 nan 0.000 0.490 146 Q N -0.268 119.610 119.800 0.131 0.000 2.185 146 Q HA 0.336 4.676 4.340 0.000 0.000 0.234 146 Q C -0.882 175.197 176.000 0.133 0.000 0.819 146 Q CA -0.068 55.711 55.803 -0.039 0.000 0.961 146 Q CB 1.509 29.926 28.738 -0.534 0.000 1.140 146 Q HN 0.416 nan 8.270 nan 0.000 0.492 147 V N 1.863 121.929 119.914 0.253 0.000 2.398 147 V HA 0.327 4.447 4.120 0.000 0.000 0.286 147 V C -0.690 175.569 176.094 0.275 0.000 1.026 147 V CA -0.911 61.514 62.300 0.209 0.000 0.868 147 V CB 0.412 32.354 31.823 0.198 0.000 0.982 147 V HN 0.167 nan 8.190 nan 0.000 0.443 148 Y N 1.662 122.061 120.300 0.165 0.000 2.429 148 Y HA 0.868 5.418 4.550 0.000 0.000 0.342 148 Y C -0.166 175.864 175.900 0.216 0.000 1.004 148 Y CA -0.769 57.473 58.100 0.237 0.000 1.075 148 Y CB 2.037 40.590 38.460 0.156 0.000 1.214 148 Y HN 0.513 nan 8.280 nan 0.000 0.455 149 T N 3.695 118.458 114.554 0.347 0.000 2.916 149 T HA 0.666 5.016 4.350 0.000 0.000 0.292 149 T C -1.349 173.598 174.700 0.412 0.000 1.064 149 T CA -0.854 61.389 62.100 0.239 0.000 1.011 149 T CB 1.020 69.993 68.868 0.176 0.000 1.152 149 T HN 0.965 nan 8.240 nan 0.000 0.510 150 L N 1.243 122.669 121.223 0.339 0.000 2.527 150 L HA 0.555 4.895 4.340 0.000 0.000 0.261 150 L C -0.230 176.780 176.870 0.233 0.000 1.534 150 L CA -0.767 54.288 54.840 0.357 0.000 0.757 150 L CB 0.333 42.637 42.059 0.408 0.000 0.999 150 L HN 0.568 nan 8.230 nan 0.000 0.517 151 D N 1.196 121.733 120.400 0.229 0.000 2.956 151 D HA -0.190 4.450 4.640 0.000 0.000 0.206 151 D C -0.564 175.786 176.300 0.084 0.000 1.269 151 D CA 1.077 55.166 54.000 0.149 0.000 0.694 151 D CB -0.058 40.786 40.800 0.073 0.000 0.910 151 D HN 0.330 nan 8.370 nan 0.000 0.389 152 V N 4.232 124.221 119.914 0.125 0.000 2.327 152 V HA 0.299 4.419 4.120 0.000 0.000 0.272 152 V C -1.794 174.383 176.094 0.139 0.000 1.019 152 V CA -1.365 60.996 62.300 0.102 0.000 0.814 152 V CB 1.554 33.437 31.823 0.100 0.000 1.040 152 V HN 0.248 nan 8.190 nan 0.000 0.440 153 P HA 0.167 nan 4.420 nan 0.000 0.263 153 P C -0.177 177.234 177.300 0.185 0.000 1.195 153 P CA 0.477 63.659 63.100 0.137 0.000 0.762 153 P CB 0.400 32.156 31.700 0.094 0.000 0.799 154 D N 0.905 121.448 120.400 0.239 0.000 2.800 154 D HA -0.196 4.444 4.640 0.000 0.000 0.232 154 D C 1.214 177.790 176.300 0.461 0.000 1.137 154 D CA 1.214 55.423 54.000 0.348 0.000 0.718 154 D CB -1.522 39.537 40.800 0.432 0.000 1.084 154 D HN 0.444 nan 8.370 nan 0.000 0.432 155 A N -0.331 122.704 122.820 0.357 0.000 1.841 155 A HA -0.076 4.245 4.320 0.000 0.000 0.214 155 A C 1.903 179.659 177.584 0.286 0.000 1.195 155 A CA 1.599 53.809 52.037 0.288 0.000 0.611 155 A CB -0.658 18.468 19.000 0.209 0.000 0.835 155 A HN 0.327 nan 8.150 nan 0.000 0.443 156 F N -0.579 119.516 119.950 0.242 0.000 2.045 156 F HA -0.324 4.203 4.527 0.000 0.000 0.297 156 F C 2.205 178.099 175.800 0.156 0.000 1.114 156 F CA 2.410 60.559 58.000 0.249 0.000 1.207 156 F CB -0.889 38.326 39.000 0.359 0.000 0.964 156 F HN 0.413 nan 8.300 nan 0.000 0.486 157 Y N -0.323 120.210 120.300 0.389 0.000 2.069 157 Y HA -0.358 4.192 4.550 0.000 0.000 0.278 157 Y C 1.981 177.801 175.900 -0.133 0.000 1.175 157 Y CA 2.348 60.502 58.100 0.089 0.000 1.134 157 Y CB -1.124 37.251 38.460 -0.141 0.000 0.965 157 Y HN 0.200 nan 8.280 nan 0.000 0.498 158 Y N -1.403 118.937 120.300 0.067 0.000 2.578 158 Y HA -0.016 4.534 4.550 0.000 0.000 0.297 158 Y C 2.159 177.918 175.900 -0.234 0.000 1.176 158 Y CA 0.276 58.326 58.100 -0.084 0.000 1.315 158 Y CB -0.411 38.090 38.460 0.068 0.000 1.031 158 Y HN 0.234 nan 8.280 nan 0.000 0.524 159 C N -2.097 117.020 119.300 -0.305 0.000 2.527 159 C HA 0.028 4.488 4.460 0.000 0.000 0.280 159 C C 1.576 176.125 174.990 -0.735 0.000 1.353 159 C CA 0.459 59.081 59.018 -0.660 0.000 1.749 159 C CB -0.585 26.436 27.740 -1.199 0.000 2.088 159 C HN 0.523 nan 8.230 nan 0.000 0.508 160 Y N 0.668 120.792 120.300 -0.294 0.000 2.467 160 Y HA 0.218 4.768 4.550 0.000 0.000 0.259 160 Y C 1.633 177.331 175.900 -0.337 0.000 1.084 160 Y CA 0.015 57.946 58.100 -0.282 0.000 1.275 160 Y CB -0.701 37.546 38.460 -0.354 0.000 1.208 160 Y HN 0.116 nan 8.280 nan 0.000 0.511 161 S N 3.752 119.210 115.700 -0.402 0.000 2.558 161 S HA 0.072 4.542 4.470 0.000 0.000 0.288 161 S C -1.584 172.789 174.600 -0.378 0.000 1.318 161 S CA -1.079 56.785 58.200 -0.560 0.000 1.056 161 S CB 1.119 63.756 63.200 -0.938 0.000 0.853 161 S HN 0.041 nan 8.310 nan 0.000 0.505 162 P HA 0.099 nan 4.420 nan 0.000 0.224 162 P C -0.250 176.992 177.300 -0.096 0.000 1.268 162 P CA 0.643 63.640 63.100 -0.173 0.000 0.686 162 P CB 0.019 31.643 31.700 -0.126 0.000 0.830 163 D N -1.212 119.158 120.400 -0.049 0.000 2.755 163 D HA 0.284 4.924 4.640 0.000 0.000 0.257 163 D C -1.719 174.574 176.300 -0.012 0.000 1.291 163 D CA -0.842 53.145 54.000 -0.023 0.000 0.836 163 D CB -0.915 39.884 40.800 -0.002 0.000 1.059 163 D HN 0.234 nan 8.370 nan 0.000 0.486 164 P HA 0.247 nan 4.420 nan 0.000 0.329 164 P C 1.151 178.469 177.300 0.029 0.000 1.319 164 P CA -0.426 62.679 63.100 0.008 0.000 0.742 164 P CB 0.718 32.424 31.700 0.011 0.000 1.564 165 S N -1.451 114.278 115.700 0.049 0.000 2.382 165 S HA -0.106 4.364 4.470 0.000 0.000 0.228 165 S C 0.585 175.245 174.600 0.100 0.000 1.027 165 S CA 1.121 59.359 58.200 0.063 0.000 0.991 165 S CB -1.157 62.081 63.200 0.063 0.000 0.823 165 S HN 0.454 nan 8.310 nan 0.000 0.469 166 N N 1.558 120.345 118.700 0.144 0.000 2.744 166 N HA 0.432 5.172 4.740 0.000 0.000 0.290 166 N C 0.014 175.643 175.510 0.198 0.000 1.206 166 N CA 0.216 53.426 53.050 0.267 0.000 1.119 166 N CB 0.345 39.053 38.487 0.368 0.000 1.449 166 N HN 0.376 nan 8.380 nan 0.000 0.514 167 A N 0.030 122.941 122.820 0.151 0.000 2.431 167 A HA 0.118 4.438 4.320 0.000 0.000 0.221 167 A C 1.142 178.756 177.584 0.049 0.000 1.291 167 A CA -0.405 51.679 52.037 0.079 0.000 1.135 167 A CB -0.242 18.770 19.000 0.020 0.000 1.095 167 A HN 0.372 nan 8.150 nan 0.000 0.461 168 S N -0.567 115.164 115.700 0.052 0.000 2.539 168 S HA 0.149 4.619 4.470 0.000 0.000 0.226 168 S C 1.445 176.038 174.600 -0.012 0.000 1.054 168 S CA 0.431 58.639 58.200 0.014 0.000 0.910 168 S CB -0.079 63.129 63.200 0.013 0.000 0.818 168 S HN 0.491 nan 8.310 nan 0.000 0.490 169 R N 1.172 121.659 120.500 -0.022 0.000 2.335 169 R HA 0.233 4.573 4.340 0.000 0.000 0.223 169 R C 1.863 178.070 176.300 -0.155 0.000 0.940 169 R CA 0.151 56.176 56.100 -0.126 0.000 1.086 169 R CB 0.094 30.262 30.300 -0.221 0.000 1.073 169 R HN 0.399 nan 8.270 nan 0.000 0.504 170 K N 1.442 121.837 120.400 -0.007 0.000 2.025 170 K HA -0.158 4.162 4.320 0.000 0.000 0.207 170 K C 1.815 178.394 176.600 -0.036 0.000 1.049 170 K CA 1.340 57.640 56.287 0.021 0.000 0.933 170 K CB 0.106 32.624 32.500 0.030 0.000 0.714 170 K HN 0.063 nan 8.250 nan 0.000 0.438 171 E N 0.599 120.776 120.200 -0.040 0.000 2.085 171 E HA -0.184 4.166 4.350 0.000 0.000 0.194 171 E C 1.940 178.506 176.600 -0.057 0.000 0.994 171 E CA 1.449 57.822 56.400 -0.046 0.000 0.801 171 E CB -0.025 29.652 29.700 -0.038 0.000 0.743 171 E HN 0.218 nan 8.360 nan 0.000 0.453 172 V N 0.752 120.623 119.914 -0.072 0.000 2.219 172 V HA -0.314 3.806 4.120 0.000 0.000 0.248 172 V C 2.602 178.648 176.094 -0.079 0.000 1.053 172 V CA 1.920 64.170 62.300 -0.084 0.000 1.009 172 V CB -0.506 31.247 31.823 -0.118 0.000 0.636 172 V HN 0.206 nan 8.190 nan 0.000 0.445 173 V N -0.748 119.112 119.914 -0.091 0.000 2.469 173 V HA -0.326 3.794 4.120 0.000 0.000 0.251 173 V C 2.448 178.522 176.094 -0.033 0.000 1.064 173 V CA 1.929 64.200 62.300 -0.050 0.000 1.066 173 V CB -0.633 31.180 31.823 -0.016 0.000 0.667 173 V HN 0.428 nan 8.190 nan 0.000 0.461 174 M N 0.248 119.821 119.600 -0.045 0.000 2.086 174 M HA -0.175 4.305 4.480 0.000 0.000 0.261 174 M C 2.364 178.630 176.300 -0.057 0.000 1.067 174 M CA 2.327 57.598 55.300 -0.049 0.000 1.116 174 M CB -1.008 31.558 32.600 -0.056 0.000 1.348 174 M HN 0.743 nan 8.290 nan 0.000 0.407 175 E N 0.113 120.280 120.200 -0.056 0.000 2.112 175 E HA -0.030 4.320 4.350 0.000 0.000 0.190 175 E C 1.965 178.527 176.600 -0.064 0.000 0.979 175 E CA 1.213 57.579 56.400 -0.058 0.000 0.814 175 E CB -0.461 29.211 29.700 -0.047 0.000 0.762 175 E HN 0.315 nan 8.360 nan 0.000 0.460 176 A N 1.391 124.177 122.820 -0.057 0.000 1.948 176 A HA -0.204 4.116 4.320 0.000 0.000 0.220 176 A C 2.332 179.877 177.584 -0.064 0.000 1.177 176 A CA 2.028 54.031 52.037 -0.056 0.000 0.636 176 A CB -0.644 18.329 19.000 -0.044 0.000 0.815 176 A HN 0.366 nan 8.150 nan 0.000 0.449 177 M N -1.005 118.558 119.600 -0.062 0.000 2.099 177 M HA -0.116 4.364 4.480 0.000 0.000 0.262 177 M C 2.629 178.797 176.300 -0.222 0.000 1.067 177 M CA 1.398 56.632 55.300 -0.110 0.000 1.124 177 M CB -0.442 32.124 32.600 -0.057 0.000 1.353 177 M HN 0.492 nan 8.290 nan 0.000 0.410 178 A N 1.270 123.983 122.820 -0.179 0.000 1.883 178 A HA -0.240 4.080 4.320 0.000 0.000 0.217 178 A C 1.865 179.344 177.584 -0.176 0.000 1.186 178 A CA 2.243 54.168 52.037 -0.186 0.000 0.624 178 A CB -0.966 17.962 19.000 -0.119 0.000 0.822 178 A HN 0.701 nan 8.150 nan 0.000 0.444 179 E N -0.769 119.352 120.200 -0.131 0.000 2.106 179 E HA -0.230 4.120 4.350 0.000 0.000 0.192 179 E C 2.062 178.562 176.600 -0.167 0.000 0.984 179 E CA 1.256 57.582 56.400 -0.124 0.000 0.806 179 E CB -0.374 29.286 29.700 -0.066 0.000 0.750 179 E HN 0.688 nan 8.360 nan 0.000 0.458 180 Q N 0.694 120.406 119.800 -0.147 0.000 2.084 180 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 180 Q C 2.136 178.036 176.000 -0.168 0.000 0.978 180 Q CA 1.647 57.380 55.803 -0.117 0.000 0.844 180 Q CB -0.054 28.648 28.738 -0.059 0.000 0.898 180 Q HN 0.392 nan 8.270 nan 0.000 0.426 181 I N -0.810 119.601 120.570 -0.265 0.000 2.226 181 I HA -0.271 3.899 4.170 0.000 0.000 0.245 181 I C 2.051 177.956 176.117 -0.354 0.000 1.100 181 I CA 0.662 61.743 61.300 -0.365 0.000 1.374 181 I CB -0.241 37.466 38.000 -0.487 0.000 1.057 181 I HN 0.069 nan 8.210 nan 0.000 0.413 182 V N 1.189 120.919 119.914 -0.308 0.000 2.370 182 V HA -0.357 3.763 4.120 0.000 0.000 0.252 182 V C 2.732 178.551 176.094 -0.459 0.000 1.068 182 V CA 2.683 64.772 62.300 -0.352 0.000 1.061 182 V CB -1.131 30.499 31.823 -0.321 0.000 0.656 182 V HN 0.699 nan 8.190 nan 0.000 0.455 183 T N -2.655 111.672 114.554 -0.378 0.000 2.915 183 T HA -0.106 4.244 4.350 0.000 0.000 0.269 183 T C 1.727 176.301 174.700 -0.209 0.000 1.071 183 T CA 1.499 63.430 62.100 -0.282 0.000 1.132 183 T CB -0.273 68.545 68.868 -0.082 0.000 0.878 183 T HN 0.270 nan 8.240 nan 0.000 0.479 184 V N 1.221 120.855 119.914 -0.466 0.000 2.358 184 V HA -0.162 3.958 4.120 0.000 0.000 0.246 184 V C 3.160 178.941 176.094 -0.522 0.000 1.047 184 V CA 1.548 63.295 62.300 -0.922 0.000 1.035 184 V CB -1.129 29.903 31.823 -1.319 0.000 0.658 184 V HN 0.663 nan 8.190 nan 0.000 0.452 185 C N 0.531 119.602 119.300 -0.381 0.000 2.436 185 C HA -0.063 4.397 4.460 0.000 0.000 0.277 185 C C 3.152 178.073 174.990 -0.115 0.000 1.241 185 C CA 0.706 59.596 59.018 -0.213 0.000 1.721 185 C CB -1.445 26.201 27.740 -0.157 0.000 2.043 185 C HN 0.612 nan 8.230 nan 0.000 0.472 186 A N 0.520 123.219 122.820 -0.202 0.000 1.883 186 A HA -0.221 4.099 4.320 0.000 0.000 0.217 186 A C 2.176 179.771 177.584 0.020 0.000 1.186 186 A CA 2.689 54.651 52.037 -0.124 0.000 0.624 186 A CB -1.243 17.436 19.000 -0.534 0.000 0.822 186 A HN 0.585 nan 8.150 nan 0.000 0.444 187 T N 0.050 114.611 114.554 0.011 0.000 2.915 187 T HA 0.028 4.379 4.350 0.000 0.000 0.269 187 T C 1.357 176.108 174.700 0.085 0.000 1.071 187 T CA 1.074 63.240 62.100 0.111 0.000 1.132 187 T CB -0.269 68.779 68.868 0.299 0.000 0.878 187 T HN 0.336 nan 8.240 nan 0.000 0.479 188 L N 0.979 122.213 121.223 0.018 0.000 2.612 188 L HA 0.121 4.461 4.340 0.000 0.000 0.230 188 L C 0.095 176.980 176.870 0.025 0.000 1.140 188 L CA -0.070 54.775 54.840 0.008 0.000 0.896 188 L CB -0.341 41.685 42.059 -0.055 0.000 1.065 188 L HN 0.088 nan 8.230 nan 0.000 0.447 189 D N 2.141 122.577 120.400 0.060 0.000 2.829 189 D HA -0.180 4.460 4.640 0.000 0.000 0.219 189 D C 0.070 176.394 176.300 0.041 0.000 1.239 189 D CA 1.083 55.132 54.000 0.082 0.000 0.685 189 D CB -0.351 40.489 40.800 0.066 0.000 0.950 189 D HN 0.433 nan 8.370 nan 0.000 0.398 190 E N 0.688 120.922 120.200 0.057 0.000 2.293 190 E HA 0.290 4.640 4.350 0.000 0.000 0.270 190 E C 0.048 176.693 176.600 0.076 0.000 0.879 190 E CA -0.598 55.813 56.400 0.017 0.000 0.756 190 E CB 1.752 31.447 29.700 -0.009 0.000 1.208 190 E HN 0.171 nan 8.360 nan 0.000 0.428 191 N N 3.029 121.727 118.700 -0.002 0.000 2.898 191 N HA 0.268 5.008 4.740 0.000 0.000 0.245 191 N C -2.622 172.913 175.510 0.041 0.000 1.185 191 N CA -1.638 51.454 53.050 0.070 0.000 0.879 191 N CB 0.967 39.383 38.487 -0.119 0.000 1.157 191 N HN 0.039 nan 8.380 nan 0.000 0.503 192 P HA 0.171 nan 4.420 nan 0.000 0.274 192 P C 0.164 177.497 177.300 0.055 0.000 1.237 192 P CA -0.152 62.967 63.100 0.031 0.000 0.793 192 P CB 0.729 32.438 31.700 0.016 0.000 0.977 193 G N 0.179 109.021 108.800 0.069 0.000 2.467 193 G HA2 0.444 4.404 3.960 0.000 0.000 0.257 193 G HA3 0.444 4.404 3.960 0.000 0.000 0.257 193 G C -0.874 174.110 174.900 0.140 0.000 1.227 193 G CA -0.333 44.842 45.100 0.124 0.000 0.835 193 G HN 0.336 nan 8.290 nan 0.000 0.556 194 V N 2.567 122.584 119.914 0.172 0.000 2.384 194 V HA 0.523 4.644 4.120 0.000 0.000 0.287 194 V C 0.117 176.249 176.094 0.063 0.000 1.020 194 V CA -0.769 61.599 62.300 0.113 0.000 0.850 194 V CB 1.132 33.016 31.823 0.102 0.000 0.987 194 V HN 0.794 nan 8.190 nan 0.000 0.436 195 R N 3.630 124.105 120.500 -0.042 0.000 2.740 195 R HA 0.738 5.078 4.340 0.000 0.000 0.282 195 R C -1.253 175.067 176.300 0.034 0.000 0.969 195 R CA -0.737 55.242 56.100 -0.202 0.000 0.918 195 R CB 2.291 32.375 30.300 -0.360 0.000 1.175 195 R HN 0.793 nan 8.270 nan 0.000 0.464 196 Y N -0.622 119.664 120.300 -0.023 0.000 2.659 196 Y HA 0.401 4.952 4.550 0.000 0.000 0.333 196 Y C 1.024 176.831 175.900 -0.155 0.000 1.064 196 Y CA -1.312 56.775 58.100 -0.022 0.000 1.141 196 Y CB 0.713 39.140 38.460 -0.056 0.000 1.316 196 Y HN 0.397 nan 8.280 nan 0.000 0.509 197 K N 0.002 120.329 120.400 -0.122 0.000 2.296 197 K HA -0.002 4.318 4.320 0.000 0.000 0.200 197 K C 0.461 176.628 176.600 -0.723 0.000 1.048 197 K CA 1.190 56.993 56.287 -0.807 0.000 0.966 197 K CB -0.693 31.532 32.500 -0.459 0.000 0.754 197 K HN 0.804 nan 8.250 nan 0.000 0.466 198 S N 1.793 117.400 115.700 -0.154 0.000 3.405 198 S HA -0.175 4.295 4.470 0.000 0.000 0.373 198 S C 0.046 174.569 174.600 -0.128 0.000 0.939 198 S CA 1.261 59.431 58.200 -0.050 0.000 1.295 198 S CB -0.840 62.260 63.200 -0.166 0.000 0.919 198 S HN 0.754 nan 8.310 nan 0.000 0.535 199 K N -0.212 120.151 120.400 -0.063 0.000 1.694 199 K HA 0.495 4.815 4.320 0.000 0.000 0.294 199 K C -3.159 173.454 176.600 0.021 0.000 0.847 199 K CA -1.011 55.264 56.287 -0.020 0.000 0.439 199 K CB -0.754 31.739 32.500 -0.011 0.000 3.046 199 K HN 0.182 nan 8.250 nan 0.000 1.079 200 P HA 0.042 nan 4.420 nan 0.000 0.266 200 P C 1.190 178.525 177.300 0.057 0.000 1.195 200 P CA 1.338 64.468 63.100 0.050 0.000 0.768 200 P CB 0.103 31.841 31.700 0.063 0.000 0.838 201 L N 1.409 122.662 121.223 0.051 0.000 4.436 201 L HA -0.281 4.059 4.340 0.000 0.000 0.436 201 L C 0.892 177.778 176.870 0.027 0.000 1.128 201 L CA 1.897 56.769 54.840 0.053 0.000 0.973 201 L CB -3.282 38.835 42.059 0.097 0.000 1.899 201 L HN 0.608 nan 8.230 nan 0.000 1.002 202 D N -0.340 120.067 120.400 0.011 0.000 3.350 202 D HA -0.180 4.460 4.640 0.000 0.000 0.192 202 D C 1.153 177.412 176.300 -0.068 0.000 1.258 202 D CA 1.138 55.120 54.000 -0.031 0.000 0.762 202 D CB -0.202 40.573 40.800 -0.042 0.000 0.888 202 D HN 0.888 nan 8.370 nan 0.000 0.415 203 N N 0.148 118.821 118.700 -0.045 0.000 2.454 203 N HA 0.101 4.841 4.740 0.000 0.000 0.177 203 N C 1.690 177.146 175.510 -0.090 0.000 1.049 203 N CA 0.758 53.770 53.050 -0.064 0.000 0.887 203 N CB -0.009 38.457 38.487 -0.034 0.000 1.095 203 N HN 0.359 nan 8.380 nan 0.000 0.446 204 A N 0.244 123.023 122.820 -0.069 0.000 2.019 204 A HA -0.121 4.199 4.320 0.000 0.000 0.219 204 A C 2.329 179.752 177.584 -0.269 0.000 1.164 204 A CA 1.871 53.874 52.037 -0.058 0.000 0.644 204 A CB -0.670 18.358 19.000 0.046 0.000 0.805 204 A HN 0.316 nan 8.150 nan 0.000 0.449 205 S N 0.000 115.358 115.700 -0.571 0.000 2.351 205 S HA -0.260 4.210 4.470 0.000 0.000 0.220 205 S C 2.136 176.469 174.600 -0.445 0.000 1.035 205 S CA 2.004 59.615 58.200 -0.982 0.000 1.031 205 S CB -0.371 62.343 63.200 -0.810 0.000 0.928 205 S HN 0.629 nan 8.310 nan 0.000 0.433 206 K N 0.023 120.265 120.400 -0.264 0.000 2.152 206 K HA -0.073 4.247 4.320 0.000 0.000 0.206 206 K C 2.275 178.803 176.600 -0.120 0.000 1.048 206 K CA 1.486 57.680 56.287 -0.155 0.000 0.933 206 K CB -0.280 32.151 32.500 -0.114 0.000 0.721 206 K HN 0.507 nan 8.250 nan 0.000 0.447 207 L N 0.085 121.240 121.223 -0.114 0.000 2.102 207 L HA 0.021 4.361 4.340 0.000 0.000 0.202 207 L C 2.306 179.136 176.870 -0.066 0.000 1.076 207 L CA 1.323 56.116 54.840 -0.077 0.000 0.761 207 L CB -0.317 41.718 42.059 -0.041 0.000 0.921 207 L HN 0.196 nan 8.230 nan 0.000 0.444 208 A N -0.490 122.299 122.820 -0.052 0.000 1.940 208 A HA -0.303 4.018 4.320 0.000 0.000 0.219 208 A C 2.350 179.944 177.584 0.016 0.000 1.176 208 A CA 2.348 54.396 52.037 0.018 0.000 0.631 208 A CB -1.157 17.928 19.000 0.141 0.000 0.814 208 A HN 0.568 nan 8.150 nan 0.000 0.446 209 Q N -0.518 119.266 119.800 -0.027 0.000 2.124 209 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 209 Q C 2.131 178.122 176.000 -0.015 0.000 0.977 209 Q CA 1.546 57.343 55.803 -0.011 0.000 0.850 209 Q CB -0.757 27.958 28.738 -0.038 0.000 0.901 209 Q HN 0.590 nan 8.270 nan 0.000 0.429 210 L N 0.109 121.310 121.223 -0.037 0.000 2.044 210 L HA -0.106 4.234 4.340 0.000 0.000 0.205 210 L C 2.599 179.446 176.870 -0.038 0.000 1.075 210 L CA 1.340 56.157 54.840 -0.040 0.000 0.747 210 L CB -0.798 41.227 42.059 -0.057 0.000 0.903 210 L HN 0.392 nan 8.230 nan 0.000 0.435 211 V N 0.237 120.121 119.914 -0.051 0.000 2.261 211 V HA -0.276 3.844 4.120 0.000 0.000 0.246 211 V C 2.550 178.634 176.094 -0.017 0.000 1.047 211 V CA 1.972 64.237 62.300 -0.060 0.000 1.015 211 V CB -0.444 31.327 31.823 -0.086 0.000 0.642 211 V HN 0.428 nan 8.190 nan 0.000 0.446 212 E N 0.678 120.886 120.200 0.014 0.000 2.204 212 E HA -0.245 4.105 4.350 0.000 0.000 0.195 212 E C 1.983 178.609 176.600 0.043 0.000 0.990 212 E CA 1.510 57.937 56.400 0.044 0.000 0.821 212 E CB -0.253 29.489 29.700 0.070 0.000 0.750 212 E HN 0.471 nan 8.360 nan 0.000 0.477 213 K N 0.652 121.067 120.400 0.026 0.000 2.057 213 K HA -0.062 4.258 4.320 0.000 0.000 0.206 213 K C 1.906 178.524 176.600 0.029 0.000 1.050 213 K CA 1.577 57.878 56.287 0.024 0.000 0.935 213 K CB -0.155 32.350 32.500 0.009 0.000 0.715 213 K HN -0.012 nan 8.250 nan 0.000 0.439 214 K N -0.082 120.328 120.400 0.016 0.000 2.103 214 K HA -0.014 4.306 4.320 0.000 0.000 0.204 214 K C 1.552 178.185 176.600 0.055 0.000 1.052 214 K CA 1.289 57.591 56.287 0.025 0.000 0.945 214 K CB -0.130 32.362 32.500 -0.013 0.000 0.722 214 K HN 0.261 nan 8.250 nan 0.000 0.443 215 L N -0.692 120.556 121.223 0.042 0.000 2.554 215 L HA 0.193 4.533 4.340 0.000 0.000 0.226 215 L C 1.585 178.565 176.870 0.183 0.000 1.137 215 L CA 1.239 56.128 54.840 0.081 0.000 0.863 215 L CB -0.599 41.490 42.059 0.049 0.000 0.985 215 L HN 0.047 nan 8.230 nan 0.000 0.451 216 E N 0.621 120.899 120.200 0.131 0.000 2.216 216 E HA -0.160 4.190 4.350 0.000 0.000 0.192 216 E C 0.776 177.443 176.600 0.112 0.000 0.988 216 E CA 0.996 57.472 56.400 0.127 0.000 0.834 216 E CB 0.312 30.059 29.700 0.079 0.000 0.772 216 E HN 0.617 nan 8.360 nan 0.000 0.479 217 D N -0.833 119.623 120.400 0.093 0.000 2.262 217 D HA -0.070 4.570 4.640 0.000 0.000 0.212 217 D C 0.404 176.746 176.300 0.069 0.000 0.964 217 D CA 0.277 54.311 54.000 0.057 0.000 0.875 217 D CB -0.243 40.577 40.800 0.033 0.000 0.996 217 D HN 0.129 nan 8.370 nan 0.000 0.497 218 Y N 0.914 121.203 120.300 -0.017 0.000 2.425 218 Y HA 0.140 4.690 4.550 0.000 0.000 0.331 218 Y C -0.491 175.320 175.900 -0.147 0.000 1.157 218 Y CA -0.483 57.552 58.100 -0.108 0.000 1.372 218 Y CB 0.064 38.374 38.460 -0.250 0.000 1.253 218 Y HN -0.047 nan 8.280 nan 0.000 0.536 219 Y N 4.886 125.117 120.300 -0.115 0.000 2.772 219 Y HA -0.228 4.322 4.550 0.000 0.000 0.057 219 Y C 0.686 176.567 175.900 -0.032 0.000 1.956 219 Y CA 0.325 58.409 58.100 -0.027 0.000 1.202 219 Y CB -1.573 36.948 38.460 0.101 0.000 1.862 219 Y HN 0.812 nan 8.280 nan 0.000 0.294 220 K N -0.102 120.331 120.400 0.055 0.000 3.349 220 K HA 0.017 4.337 4.320 0.000 0.000 0.210 220 K C 0.120 176.681 176.600 -0.065 0.000 0.966 220 K CA 0.857 57.144 56.287 0.001 0.000 0.974 220 K CB -1.116 31.387 32.500 0.004 0.000 1.705 220 K HN 0.435 nan 8.250 nan 0.000 0.723 221 I N 0.398 120.896 120.570 -0.121 0.000 4.827 221 I HA 0.129 4.299 4.170 0.000 0.000 0.362 221 I C 0.829 176.829 176.117 -0.195 0.000 1.237 221 I CA 0.047 61.239 61.300 -0.180 0.000 1.366 221 I CB 1.040 38.889 38.000 -0.253 0.000 1.742 221 I HN 0.162 nan 8.210 nan 0.000 0.588 222 D N 1.712 121.993 120.400 -0.200 0.000 2.149 222 D HA -0.203 4.437 4.640 0.000 0.000 0.198 222 D C 1.322 177.574 176.300 -0.080 0.000 0.990 222 D CA 1.826 55.690 54.000 -0.226 0.000 0.839 222 D CB 0.293 41.072 40.800 -0.035 0.000 0.948 222 D HN 0.423 nan 8.370 nan 0.000 0.460 223 E N -1.780 118.397 120.200 -0.039 0.000 4.586 223 E HA -0.405 3.945 4.350 0.000 0.000 0.271 223 E C 1.422 178.031 176.600 0.014 0.000 0.767 223 E CA 1.596 57.989 56.400 -0.013 0.000 1.491 223 E CB -1.153 28.539 29.700 -0.014 0.000 1.758 223 E HN 0.394 nan 8.360 nan 0.000 0.398 224 K N 0.833 121.254 120.400 0.035 0.000 2.167 224 K HA -0.028 4.292 4.320 0.000 0.000 0.203 224 K C 1.527 178.158 176.600 0.052 0.000 1.052 224 K CA 2.157 58.478 56.287 0.056 0.000 0.956 224 K CB -0.016 32.541 32.500 0.094 0.000 0.735 224 K HN 0.353 nan 8.250 nan 0.000 0.451 225 G N 0.573 109.408 108.800 0.058 0.000 2.184 225 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 225 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 225 G C 0.685 175.601 174.900 0.026 0.000 0.975 225 G CA 0.477 45.599 45.100 0.036 0.000 0.642 225 G HN 0.293 nan 8.290 nan 0.000 0.536 226 L N -0.376 120.872 121.223 0.042 0.000 2.095 226 L HA 0.305 4.645 4.340 0.000 0.000 0.204 226 L C 0.761 177.618 176.870 -0.023 0.000 1.080 226 L CA 1.434 56.285 54.840 0.018 0.000 0.759 226 L CB -0.189 41.894 42.059 0.039 0.000 0.914 226 L HN 0.225 nan 8.230 nan 0.000 0.439 227 I N 1.218 121.760 120.570 -0.047 0.000 2.465 227 I HA 0.355 4.526 4.170 0.000 0.000 0.291 227 I C -0.212 175.716 176.117 -0.316 0.000 1.014 227 I CA -0.398 60.770 61.300 -0.219 0.000 1.093 227 I CB 1.657 39.441 38.000 -0.360 0.000 1.267 227 I HN 0.026 nan 8.210 nan 0.000 0.431 228 K N 4.607 124.845 120.400 -0.270 0.000 2.543 228 K HA 0.603 4.923 4.320 0.000 0.000 0.255 228 K C -0.556 175.943 176.600 -0.167 0.000 0.934 228 K CA 0.004 56.166 56.287 -0.208 0.000 0.810 228 K CB 2.419 34.877 32.500 -0.069 0.000 1.315 228 K HN 0.853 nan 8.250 nan 0.000 0.433 229 G N 3.373 112.094 108.800 -0.132 0.000 2.733 229 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 229 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 229 G C -1.078 173.755 174.900 -0.112 0.000 1.373 229 G CA -0.756 44.294 45.100 -0.084 0.000 0.838 229 G HN 0.537 nan 8.290 nan 0.000 0.588 230 K N 1.494 121.857 120.400 -0.062 0.000 2.447 230 K HA 0.284 4.604 4.320 0.000 0.000 0.281 230 K C 1.481 178.043 176.600 -0.064 0.000 1.031 230 K CA 0.697 56.954 56.287 -0.050 0.000 1.019 230 K CB 0.385 32.873 32.500 -0.019 0.000 0.918 230 K HN 0.958 nan 8.250 nan 0.000 0.476 231 T N 0.186 114.698 114.554 -0.070 0.000 2.754 231 T HA 0.115 4.465 4.350 0.000 0.000 0.286 231 T C 0.503 175.181 174.700 -0.036 0.000 0.997 231 T CA -0.749 61.315 62.100 -0.060 0.000 0.982 231 T CB 0.776 69.606 68.868 -0.062 0.000 1.027 231 T HN 0.298 nan 8.240 nan 0.000 0.529 232 Q N 1.761 121.541 119.800 -0.033 0.000 2.901 232 Q HA 0.373 4.713 4.340 0.000 0.000 0.265 232 Q C -0.334 175.653 176.000 -0.022 0.000 1.263 232 Q CA -0.326 55.462 55.803 -0.025 0.000 1.088 232 Q CB 0.139 28.860 28.738 -0.028 0.000 1.339 232 Q HN 0.871 nan 8.270 nan 0.000 0.546 233 S N 0.208 115.898 115.700 -0.016 0.000 2.537 233 S HA 0.557 5.027 4.470 0.000 0.000 0.270 233 S C -0.943 173.655 174.600 -0.003 0.000 1.142 233 S CA -0.948 57.242 58.200 -0.017 0.000 0.870 233 S CB 1.928 65.114 63.200 -0.024 0.000 1.112 233 S HN 0.370 nan 8.310 nan 0.000 0.466 234 Q N 1.704 121.500 119.800 -0.006 0.000 2.365 234 Q HA 0.755 5.095 4.340 0.000 0.000 0.269 234 Q C -1.375 174.623 176.000 -0.004 0.000 1.061 234 Q CA -1.169 54.641 55.803 0.011 0.000 0.816 234 Q CB 1.729 30.484 28.738 0.029 0.000 1.325 234 Q HN 0.613 nan 8.270 nan 0.000 0.446 235 L N 3.304 124.534 121.223 0.012 0.000 2.276 235 L HA 0.435 4.775 4.340 0.000 0.000 0.286 235 L C -1.455 175.434 176.870 0.032 0.000 1.061 235 L CA -0.433 54.417 54.840 0.016 0.000 0.807 235 L CB 0.965 43.029 42.059 0.009 0.000 1.177 235 L HN 0.728 nan 8.230 nan 0.000 0.429 236 L N 6.258 127.508 121.223 0.044 0.000 2.282 236 L HA 0.482 4.822 4.340 0.000 0.000 0.288 236 L C -0.597 176.358 176.870 0.141 0.000 1.033 236 L CA -0.643 54.245 54.840 0.081 0.000 0.807 236 L CB 1.481 43.557 42.059 0.028 0.000 1.209 236 L HN 0.465 nan 8.230 nan 0.000 0.423 237 I N 5.571 126.247 120.570 0.176 0.000 2.339 237 I HA 0.478 4.648 4.170 0.000 0.000 0.290 237 I C 0.047 176.244 176.117 0.134 0.000 0.994 237 I CA -0.419 60.997 61.300 0.194 0.000 1.191 237 I CB 1.298 39.410 38.000 0.188 0.000 1.343 237 I HN 0.495 nan 8.210 nan 0.000 0.458 238 I N 1.363 121.957 120.570 0.040 0.000 2.828 238 I HA 0.646 4.816 4.170 0.000 0.000 0.302 238 I C -1.067 175.017 176.117 -0.054 0.000 1.101 238 I CA -0.756 60.483 61.300 -0.103 0.000 1.031 238 I CB 2.847 40.608 38.000 -0.397 0.000 1.231 238 I HN 0.231 nan 8.210 nan 0.000 0.427 239 D N 2.606 123.026 120.400 0.033 0.000 2.181 239 D HA 0.335 4.975 4.640 0.000 0.000 0.248 239 D C 0.942 177.421 176.300 0.299 0.000 1.020 239 D CA -0.527 53.562 54.000 0.149 0.000 0.891 239 D CB 2.068 42.957 40.800 0.148 0.000 1.187 239 D HN 0.449 nan 8.370 nan 0.000 0.443 240 R N 1.954 122.611 120.500 0.262 0.000 2.226 240 R HA -0.120 4.220 4.340 0.000 0.000 0.246 240 R C 1.706 178.123 176.300 0.194 0.000 1.161 240 R CA 1.217 57.466 56.100 0.249 0.000 0.997 240 R CB -0.679 29.670 30.300 0.083 0.000 0.870 240 R HN 0.644 nan 8.270 nan 0.000 0.465 241 G N 0.737 109.624 108.800 0.145 0.000 2.440 241 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 241 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 241 G C 1.339 176.301 174.900 0.104 0.000 1.154 241 G CA 0.826 45.986 45.100 0.099 0.000 0.767 241 G HN 0.486 nan 8.290 nan 0.000 0.552 242 F N 1.416 121.410 119.950 0.074 0.000 2.141 242 F HA -0.114 4.413 4.527 0.000 0.000 0.300 242 F C 0.434 176.355 175.800 0.202 0.000 1.079 242 F CA 1.341 59.433 58.000 0.153 0.000 1.264 242 F CB -0.176 38.940 39.000 0.193 0.000 1.011 242 F HN 0.172 nan 8.300 nan 0.000 0.487 243 D N 0.475 120.371 120.400 -0.840 0.000 2.328 243 D HA 0.245 4.885 4.640 0.000 0.000 0.243 243 D C -2.499 173.545 176.300 -0.426 0.000 1.324 243 D CA -2.094 51.482 54.000 -0.706 0.000 0.966 243 D CB 1.320 41.532 40.800 -0.980 0.000 1.324 243 D HN -0.015 nan 8.370 nan 0.000 0.549 244 P HA 0.048 nan 4.420 nan 0.000 0.249 244 P C 1.162 178.099 177.300 -0.605 0.000 1.229 244 P CA 0.019 62.829 63.100 -0.483 0.000 0.788 244 P CB 0.692 31.815 31.700 -0.963 0.000 1.072 245 V N -0.154 119.491 119.914 -0.448 0.000 2.283 245 V HA -0.110 4.010 4.120 0.000 0.000 0.239 245 V C 2.400 178.430 176.094 -0.107 0.000 1.035 245 V CA 1.927 64.024 62.300 -0.339 0.000 1.018 245 V CB -1.726 29.860 31.823 -0.395 0.000 0.658 245 V HN 0.083 nan 8.190 nan 0.000 0.459 246 S N 0.891 116.660 115.700 0.114 0.000 2.493 246 S HA -0.167 4.303 4.470 0.000 0.000 0.243 246 S C 2.035 176.739 174.600 0.173 0.000 0.991 246 S CA 1.668 60.025 58.200 0.261 0.000 0.957 246 S CB -0.569 62.875 63.200 0.407 0.000 0.756 246 S HN 0.886 nan 8.310 nan 0.000 0.521 247 T N -1.617 113.024 114.554 0.146 0.000 3.007 247 T HA 0.071 4.421 4.350 0.000 0.000 0.270 247 T C 1.369 176.191 174.700 0.204 0.000 1.107 247 T CA 0.782 63.004 62.100 0.203 0.000 1.118 247 T CB -0.068 68.990 68.868 0.317 0.000 0.889 247 T HN 0.252 nan 8.240 nan 0.000 0.506 248 V N -0.129 119.877 119.914 0.153 0.000 3.473 248 V HA 0.333 4.453 4.120 0.000 0.000 0.253 248 V C 0.570 176.692 176.094 0.048 0.000 1.340 248 V CA -0.342 62.035 62.300 0.128 0.000 1.103 248 V CB 0.324 32.240 31.823 0.155 0.000 0.881 248 V HN 0.342 nan 8.190 nan 0.000 0.451 249 L N 1.766 123.013 121.223 0.040 0.000 2.559 249 L HA 0.049 4.389 4.340 0.000 0.000 0.274 249 L C 0.772 177.690 176.870 0.079 0.000 1.205 249 L CA 0.959 55.832 54.840 0.055 0.000 0.907 249 L CB -0.755 41.342 42.059 0.064 0.000 1.153 249 L HN 0.361 nan 8.230 nan 0.000 0.490 250 H N 3.470 122.585 119.070 0.075 0.000 3.432 250 H HA 0.001 4.557 4.556 0.000 0.000 0.252 250 H C 0.332 175.733 175.328 0.122 0.000 1.397 250 H CA 0.025 56.127 56.048 0.090 0.000 1.549 250 H CB 0.135 29.934 29.762 0.061 0.000 1.699 250 H HN 0.542 nan 8.280 nan 0.000 0.523 251 E N 1.520 121.832 120.200 0.187 0.000 2.374 251 E HA 0.047 4.397 4.350 0.000 0.000 0.260 251 E C 0.226 176.911 176.600 0.141 0.000 1.101 251 E CA -0.307 56.201 56.400 0.179 0.000 0.907 251 E CB 0.781 30.582 29.700 0.170 0.000 1.014 251 E HN 0.366 nan 8.360 nan 0.000 0.427 252 L N 1.268 122.534 121.223 0.072 0.000 2.781 252 L HA 0.128 4.468 4.340 0.000 0.000 0.245 252 L C 0.200 176.903 176.870 -0.278 0.000 1.118 252 L CA 0.338 55.103 54.840 -0.125 0.000 0.918 252 L CB 0.050 41.987 42.059 -0.203 0.000 1.246 252 L HN 0.617 nan 8.230 nan 0.000 0.526 253 T N -2.571 111.935 114.554 -0.081 0.000 2.750 253 T HA 0.062 4.412 4.350 0.000 0.000 0.286 253 T C 1.428 176.149 174.700 0.034 0.000 0.911 253 T CA -0.287 61.796 62.100 -0.028 0.000 1.130 253 T CB -0.418 68.492 68.868 0.070 0.000 0.873 253 T HN 0.172 nan 8.240 nan 0.000 0.536 254 F N 1.787 121.642 119.950 -0.159 0.000 2.379 254 F HA -0.467 4.060 4.527 0.000 0.000 0.267 254 F C 2.654 178.386 175.800 -0.114 0.000 1.168 254 F CA 2.331 60.250 58.000 -0.136 0.000 1.513 254 F CB -0.278 38.646 39.000 -0.127 0.000 0.811 254 F HN 0.670 nan 8.300 nan 0.000 0.507 255 Q N -0.115 119.655 119.800 -0.050 0.000 2.014 255 Q HA -0.304 4.036 4.340 0.000 0.000 0.207 255 Q C 2.264 178.183 176.000 -0.136 0.000 0.993 255 Q CA 1.886 57.585 55.803 -0.172 0.000 0.850 255 Q CB -0.483 27.999 28.738 -0.426 0.000 0.916 255 Q HN 0.613 nan 8.270 nan 0.000 0.417 256 A N 0.725 123.491 122.820 -0.089 0.000 1.927 256 A HA -0.275 4.045 4.320 0.000 0.000 0.220 256 A C 2.037 179.667 177.584 0.077 0.000 1.185 256 A CA 2.024 54.085 52.037 0.040 0.000 0.639 256 A CB -0.702 18.380 19.000 0.136 0.000 0.820 256 A HN 0.610 nan 8.150 nan 0.000 0.451 257 M N -0.969 118.686 119.600 0.091 0.000 2.098 257 M HA -0.034 4.446 4.480 0.000 0.000 0.262 257 M C 2.403 178.770 176.300 0.112 0.000 1.072 257 M CA 1.469 56.838 55.300 0.115 0.000 1.133 257 M CB -0.257 32.398 32.600 0.092 0.000 1.344 257 M HN 0.441 nan 8.290 nan 0.000 0.414 258 A N -0.262 122.627 122.820 0.116 0.000 1.865 258 A HA -0.239 4.081 4.320 0.000 0.000 0.217 258 A C 1.773 179.313 177.584 -0.072 0.000 1.191 258 A CA 1.734 53.776 52.037 0.007 0.000 0.623 258 A CB -1.482 17.457 19.000 -0.100 0.000 0.826 258 A HN 0.646 nan 8.150 nan 0.000 0.444 259 Y N -0.127 120.081 120.300 -0.152 0.000 2.333 259 Y HA -0.175 4.375 4.550 0.000 0.000 0.290 259 Y C 2.353 178.247 175.900 -0.009 0.000 1.144 259 Y CA 1.481 59.506 58.100 -0.126 0.000 1.228 259 Y CB -0.233 38.024 38.460 -0.338 0.000 0.985 259 Y HN 0.476 nan 8.280 nan 0.000 0.542 260 D N -0.147 120.340 120.400 0.145 0.000 2.085 260 D HA -0.120 4.520 4.640 0.000 0.000 0.199 260 D C 1.956 178.303 176.300 0.079 0.000 0.981 260 D CA 1.499 55.559 54.000 0.101 0.000 0.834 260 D CB -0.203 40.634 40.800 0.062 0.000 0.992 260 D HN 0.255 nan 8.370 nan 0.000 0.457 261 L N -0.337 120.942 121.223 0.092 0.000 2.102 261 L HA 0.110 4.450 4.340 0.000 0.000 0.202 261 L C 1.077 177.985 176.870 0.063 0.000 1.076 261 L CA 0.242 55.145 54.840 0.104 0.000 0.761 261 L CB -0.663 41.475 42.059 0.132 0.000 0.921 261 L HN -0.023 nan 8.230 nan 0.000 0.444 262 L N 0.873 122.111 121.223 0.025 0.000 2.439 262 L HA 0.233 4.573 4.340 0.000 0.000 0.261 262 L C -2.041 174.831 176.870 0.003 0.000 1.153 262 L CA -1.469 53.375 54.840 0.006 0.000 0.808 262 L CB -0.052 41.969 42.059 -0.064 0.000 1.126 262 L HN -0.121 nan 8.230 nan 0.000 0.460 263 P HA 0.286 nan 4.420 nan 0.000 0.219 263 P C -0.573 176.728 177.300 0.002 0.000 1.847 263 P CA 0.023 63.137 63.100 0.023 0.000 1.059 263 P CB -0.225 31.495 31.700 0.033 0.000 1.900 264 I N 1.110 121.642 120.570 -0.064 0.000 2.317 264 I HA 0.216 4.386 4.170 0.000 0.000 0.286 264 I C 0.660 176.755 176.117 -0.036 0.000 1.119 264 I CA -0.380 60.840 61.300 -0.134 0.000 1.228 264 I CB 0.223 37.941 38.000 -0.471 0.000 1.476 264 I HN 0.030 nan 8.210 nan 0.000 0.514 265 E N 3.941 124.149 120.200 0.013 0.000 2.313 265 E HA 0.208 4.558 4.350 0.000 0.000 0.276 265 E C 0.006 176.636 176.600 0.050 0.000 1.031 265 E CA -0.160 56.274 56.400 0.057 0.000 0.857 265 E CB 0.454 30.178 29.700 0.040 0.000 1.040 265 E HN 0.458 nan 8.360 nan 0.000 0.408 266 N N 3.200 121.956 118.700 0.095 0.000 2.780 266 N HA -0.182 4.558 4.740 0.000 0.000 0.248 266 N C -0.991 174.555 175.510 0.060 0.000 1.102 266 N CA 0.641 53.737 53.050 0.076 0.000 0.697 266 N CB -0.653 37.856 38.487 0.036 0.000 1.028 266 N HN 0.690 nan 8.380 nan 0.000 0.554 267 D N -2.843 117.634 120.400 0.127 0.000 3.028 267 D HA -0.237 4.403 4.640 0.000 0.000 0.211 267 D C 0.218 176.456 176.300 -0.103 0.000 1.136 267 D CA 1.965 56.017 54.000 0.086 0.000 0.987 267 D CB -1.276 39.568 40.800 0.074 0.000 1.128 267 D HN 0.546 nan 8.370 nan 0.000 0.406 268 T N 0.211 114.708 114.554 -0.095 0.000 2.801 268 T HA 0.300 4.650 4.350 0.000 0.000 0.306 268 T C -0.536 174.087 174.700 -0.129 0.000 1.020 268 T CA -0.719 61.297 62.100 -0.139 0.000 0.948 268 T CB 0.158 68.952 68.868 -0.123 0.000 0.962 268 T HN 0.112 nan 8.240 nan 0.000 0.465 269 Y N 5.014 125.131 120.300 -0.304 0.000 2.465 269 Y HA 0.383 4.934 4.550 0.000 0.000 0.331 269 Y C 0.317 176.073 175.900 -0.240 0.000 1.102 269 Y CA -0.626 57.303 58.100 -0.285 0.000 1.358 269 Y CB 0.474 38.735 38.460 -0.332 0.000 1.213 269 Y HN 0.587 nan 8.280 nan 0.000 0.525 270 K N 5.241 125.285 120.400 -0.592 0.000 2.143 270 K HA 0.207 4.527 4.320 0.000 0.000 0.272 270 K C -0.552 175.589 176.600 -0.766 0.000 1.001 270 K CA -0.434 55.523 56.287 -0.550 0.000 0.915 270 K CB 0.460 32.813 32.500 -0.244 0.000 1.047 270 K HN 0.667 nan 8.250 nan 0.000 0.458 280 A N 1.724 124.318 122.820 -0.376 0.000 2.459 280 A HA 0.566 4.886 4.320 0.000 0.000 0.296 280 A C -1.024 176.416 177.584 -0.239 0.000 1.039 280 A CA -0.725 51.157 52.037 -0.259 0.000 0.698 280 A CB 1.877 20.751 19.000 -0.211 0.000 1.261 280 A HN 0.365 nan 8.150 nan 0.000 0.405 281 V N 3.240 123.022 119.914 -0.221 0.000 2.455 281 V HA 0.191 4.311 4.120 0.000 0.000 0.273 281 V C 0.107 175.967 176.094 -0.390 0.000 1.045 281 V CA 0.019 62.171 62.300 -0.246 0.000 0.976 281 V CB 0.797 32.518 31.823 -0.169 0.000 0.993 281 V HN 0.672 nan 8.190 nan 0.000 0.475 282 L N 7.161 128.028 121.223 -0.594 0.000 2.356 282 L HA 0.436 4.777 4.340 0.000 0.000 0.282 282 L C 0.494 176.608 176.870 -1.260 0.000 1.132 282 L CA 0.195 54.264 54.840 -1.285 0.000 0.923 282 L CB -0.376 40.816 42.059 -1.445 0.000 1.278 282 L HN 0.836 nan 8.230 nan 0.000 0.436 283 E N 0.883 120.640 120.200 -0.739 0.000 2.429 283 E HA 0.298 4.648 4.350 0.000 0.000 0.276 283 E C -0.353 176.393 176.600 0.243 0.000 0.953 283 E CA -0.903 55.407 56.400 -0.151 0.000 0.787 283 E CB 1.203 30.857 29.700 -0.076 0.000 1.307 283 E HN 0.241 nan 8.360 nan 0.000 0.458 284 E N 0.414 120.811 120.200 0.328 0.000 2.333 284 E HA -0.158 4.192 4.350 0.000 0.000 0.198 284 E C 0.526 177.240 176.600 0.190 0.000 1.007 284 E CA 0.876 57.461 56.400 0.307 0.000 0.845 284 E CB 0.038 29.886 29.700 0.246 0.000 0.766 284 E HN 0.439 nan 8.360 nan 0.000 0.507 285 D N 1.076 121.550 120.400 0.124 0.000 2.183 285 D HA -0.142 4.498 4.640 0.000 0.000 0.203 285 D C 1.631 177.980 176.300 0.081 0.000 0.969 285 D CA 0.638 54.681 54.000 0.071 0.000 0.842 285 D CB -0.107 40.708 40.800 0.024 0.000 0.957 285 D HN 0.142 nan 8.370 nan 0.000 0.484 286 D N 1.469 121.938 120.400 0.114 0.000 2.158 286 D HA -0.208 4.432 4.640 0.000 0.000 0.197 286 D C 0.950 177.322 176.300 0.120 0.000 0.995 286 D CA 1.998 56.075 54.000 0.129 0.000 0.846 286 D CB 0.228 41.147 40.800 0.199 0.000 0.941 286 D HN 0.297 nan 8.370 nan 0.000 0.456 287 D N -1.576 118.909 120.400 0.142 0.000 2.845 287 D HA -0.303 4.337 4.640 0.000 0.000 0.167 287 D C 1.578 177.905 176.300 0.046 0.000 1.672 287 D CA 1.930 55.983 54.000 0.089 0.000 1.924 287 D CB -1.490 39.346 40.800 0.060 0.000 1.372 287 D HN 0.417 nan 8.370 nan 0.000 0.423 288 L N -1.985 119.245 121.223 0.011 0.000 2.023 288 L HA 0.048 4.388 4.340 0.000 0.000 0.205 288 L C 2.568 179.352 176.870 -0.143 0.000 1.073 288 L CA 1.594 56.380 54.840 -0.091 0.000 0.745 288 L CB -0.815 41.139 42.059 -0.174 0.000 0.900 288 L HN 0.290 nan 8.230 nan 0.000 0.435 289 W N 0.898 121.983 121.300 -0.358 0.000 2.325 289 W HA -0.202 4.458 4.660 0.000 0.000 0.299 289 W C 2.283 178.745 176.519 -0.096 0.000 1.215 289 W CA 1.667 58.877 57.345 -0.225 0.000 1.244 289 W CB -0.363 29.140 29.460 0.072 0.000 1.140 289 W HN -0.183 nan 8.180 nan 0.000 0.523 290 V N 1.182 121.089 119.914 -0.012 0.000 2.332 290 V HA -0.314 3.806 4.120 0.000 0.000 0.248 290 V C 2.785 178.810 176.094 -0.116 0.000 1.055 290 V CA 3.136 65.368 62.300 -0.113 0.000 1.038 290 V CB -1.841 30.003 31.823 0.034 0.000 0.651 290 V HN 0.328 nan 8.190 nan 0.000 0.450 291 R N -0.548 119.914 120.500 -0.063 0.000 2.148 291 R HA 0.189 4.529 4.340 0.000 0.000 0.223 291 R C 1.931 178.212 176.300 -0.030 0.000 1.088 291 R CA 1.806 57.887 56.100 -0.032 0.000 0.985 291 R CB -1.376 28.916 30.300 -0.013 0.000 0.880 291 R HN 0.658 nan 8.270 nan 0.000 0.451 292 V N 1.061 120.935 119.914 -0.067 0.000 3.621 292 V HA 0.097 4.217 4.120 0.000 0.000 0.263 292 V C 2.211 178.312 176.094 0.012 0.000 1.272 292 V CA 0.860 63.183 62.300 0.039 0.000 1.080 292 V CB -0.250 31.666 31.823 0.154 0.000 0.816 292 V HN 0.542 nan 8.190 nan 0.000 0.451 293 R N -0.839 119.445 120.500 -0.360 0.000 2.189 293 R HA -0.132 4.208 4.340 0.000 0.000 0.223 293 R C 1.343 177.322 176.300 -0.536 0.000 1.092 293 R CA 2.056 57.749 56.100 -0.678 0.000 0.989 293 R CB -0.470 28.914 30.300 -1.527 0.000 0.876 293 R HN 0.701 nan 8.270 nan 0.000 0.457 294 H N -0.771 118.179 119.070 -0.199 0.000 2.705 294 H HA 0.337 4.893 4.556 0.000 0.000 0.269 294 H C 0.076 175.401 175.328 -0.005 0.000 0.998 294 H CA -0.431 55.551 56.048 -0.109 0.000 1.193 294 H CB 0.532 30.204 29.762 -0.149 0.000 1.485 294 H HN -0.121 nan 8.280 nan 0.000 0.521 295 R N 1.135 121.700 120.500 0.108 0.000 2.404 295 R HA 0.105 4.445 4.340 0.000 0.000 0.291 295 R C -0.125 176.236 176.300 0.101 0.000 1.025 295 R CA -0.485 55.681 56.100 0.111 0.000 0.991 295 R CB 0.415 30.766 30.300 0.085 0.000 1.053 295 R HN 0.417 nan 8.270 nan 0.000 0.479 296 H N 2.479 121.560 119.070 0.019 0.000 3.038 296 H HA -0.116 4.440 4.556 0.000 0.000 0.338 296 H C 1.411 176.669 175.328 -0.116 0.000 1.041 296 H CA 0.548 56.584 56.048 -0.019 0.000 1.394 296 H CB 0.856 30.617 29.762 -0.001 0.000 1.357 296 H HN 0.564 nan 8.280 nan 0.000 0.600 297 I N 4.939 125.217 120.570 -0.487 0.000 2.185 297 I HA -0.330 3.840 4.170 0.000 0.000 0.246 297 I C 2.275 178.232 176.117 -0.266 0.000 1.088 297 I CA 2.171 63.190 61.300 -0.469 0.000 1.347 297 I CB -0.519 37.133 38.000 -0.581 0.000 1.041 297 I HN 0.734 nan 8.210 nan 0.000 0.415 298 A N -0.006 122.826 122.820 0.020 0.000 1.858 298 A HA -0.158 4.162 4.320 0.000 0.000 0.216 298 A C 2.019 179.574 177.584 -0.049 0.000 1.190 298 A CA 2.181 54.204 52.037 -0.022 0.000 0.617 298 A CB -1.418 17.598 19.000 0.026 0.000 0.827 298 A HN 0.612 nan 8.150 nan 0.000 0.443 299 V N -1.997 117.917 119.914 0.001 0.000 3.478 299 V HA 0.178 4.298 4.120 0.000 0.000 0.323 299 V C 1.359 177.432 176.094 -0.035 0.000 1.241 299 V CA 0.725 63.010 62.300 -0.024 0.000 1.274 299 V CB -0.610 31.209 31.823 -0.007 0.000 1.115 299 V HN 0.147 nan 8.190 nan 0.000 0.424 300 V N -0.199 119.661 119.914 -0.090 0.000 2.685 300 V HA -0.019 4.101 4.120 0.000 0.000 0.244 300 V C 2.941 178.988 176.094 -0.079 0.000 1.054 300 V CA 1.793 64.027 62.300 -0.111 0.000 1.076 300 V CB 0.615 32.258 31.823 -0.299 0.000 0.725 300 V HN 0.597 nan 8.190 nan 0.000 0.467 301 L N 0.720 121.888 121.223 -0.093 0.000 2.351 301 L HA -0.168 4.172 4.340 0.000 0.000 0.220 301 L C 2.495 179.349 176.870 -0.027 0.000 1.127 301 L CA 2.665 57.472 54.840 -0.055 0.000 0.786 301 L CB -1.337 40.686 42.059 -0.059 0.000 0.914 301 L HN 0.583 nan 8.230 nan 0.000 0.443 302 E N 0.301 120.485 120.200 -0.026 0.000 2.097 302 E HA -0.231 4.119 4.350 0.000 0.000 0.196 302 E C 0.571 177.171 176.600 -0.000 0.000 1.000 302 E CA 1.231 57.624 56.400 -0.012 0.000 0.804 302 E CB -0.134 29.560 29.700 -0.010 0.000 0.740 302 E HN 0.777 nan 8.360 nan 0.000 0.454 303 E N 1.635 121.840 120.200 0.007 0.000 1.775 303 E HA 0.078 4.428 4.350 0.000 0.000 0.266 303 E C 0.579 177.192 176.600 0.021 0.000 1.191 303 E CA -0.254 56.156 56.400 0.016 0.000 1.048 303 E CB -0.795 28.919 29.700 0.024 0.000 1.081 303 E HN 0.256 nan 8.360 nan 0.000 0.434 334 M N 1.258 120.860 119.600 0.004 0.000 2.921 334 M HA 0.491 4.971 4.480 0.000 0.000 0.319 334 M C -0.094 176.209 176.300 0.005 0.000 1.710 334 M CA 0.494 55.797 55.300 0.005 0.000 1.471 334 M CB -1.462 31.141 32.600 0.004 0.000 1.832 334 M HN 1.304 nan 8.290 nan 0.000 0.467 335 P HA 0.285 nan 4.420 nan 0.000 0.260 335 P C 1.323 178.628 177.300 0.008 0.000 1.222 335 P CA 1.502 64.606 63.100 0.007 0.000 0.843 335 P CB -0.318 31.386 31.700 0.007 0.000 1.159 336 H N -3.570 115.504 119.070 0.008 0.000 2.495 336 H HA 0.211 4.767 4.556 0.000 0.000 0.287 336 H C 1.784 177.118 175.328 0.010 0.000 1.033 336 H CA 1.656 57.709 56.048 0.010 0.000 1.307 336 H CB -1.527 28.241 29.762 0.009 0.000 1.401 336 H HN 0.519 nan 8.280 nan 0.000 0.555 337 F N 2.586 122.541 119.950 0.009 0.000 2.753 337 F HA 0.109 4.636 4.527 0.000 0.000 0.299 337 F C 2.319 178.124 175.800 0.009 0.000 1.265 337 F CA 0.921 58.926 58.000 0.008 0.000 1.453 337 F CB -1.390 37.614 39.000 0.006 0.000 1.118 337 F HN 0.774 nan 8.300 nan 0.000 0.579 338 R N -0.523 119.983 120.500 0.010 0.000 2.240 338 R HA 0.180 4.520 4.340 0.000 0.000 0.203 338 R C 1.290 177.599 176.300 0.014 0.000 1.011 338 R CA 0.504 56.611 56.100 0.011 0.000 1.007 338 R CB -0.195 30.112 30.300 0.012 0.000 0.911 338 R HN 0.483 nan 8.270 nan 0.000 0.468 339 K N -0.271 120.138 120.400 0.015 0.000 1.779 339 K HA -0.430 3.890 4.320 0.000 0.000 0.128 339 K C 0.366 176.979 176.600 0.022 0.000 1.288 339 K CA 2.184 58.482 56.287 0.019 0.000 0.398 339 K CB -0.899 31.612 32.500 0.019 0.000 0.609 339 K HN 0.443 nan 8.250 nan 0.000 0.874 340 Q N -0.881 118.934 119.800 0.025 0.000 2.907 340 Q HA -0.258 4.082 4.340 0.000 0.000 0.164 340 Q C 1.057 177.081 176.000 0.040 0.000 1.087 340 Q CA 2.223 58.044 55.803 0.031 0.000 1.124 340 Q CB -1.696 27.058 28.738 0.027 0.000 0.996 340 Q HN 0.658 nan 8.270 nan 0.000 1.040 341 I N 1.916 122.509 120.570 0.038 0.000 2.479 341 I HA -0.266 3.904 4.170 0.000 0.000 0.258 341 I C 2.124 178.274 176.117 0.055 0.000 1.165 341 I CA 2.153 63.479 61.300 0.044 0.000 1.422 341 I CB -0.156 37.866 38.000 0.036 0.000 1.087 341 I HN 0.549 nan 8.210 nan 0.000 0.441 342 S N 0.683 116.414 115.700 0.052 0.000 2.382 342 S HA -0.197 4.273 4.470 0.000 0.000 0.228 342 S C 1.968 176.615 174.600 0.078 0.000 1.027 342 S CA 0.849 59.084 58.200 0.059 0.000 0.991 342 S CB -0.359 62.870 63.200 0.048 0.000 0.823 342 S HN 0.425 nan 8.310 nan 0.000 0.469 343 K N 0.923 121.373 120.400 0.083 0.000 2.103 343 K HA 0.062 4.382 4.320 0.000 0.000 0.204 343 K C 2.459 179.167 176.600 0.180 0.000 1.052 343 K CA 0.850 57.212 56.287 0.124 0.000 0.945 343 K CB -0.528 32.033 32.500 0.100 0.000 0.722 343 K HN 0.420 nan 8.250 nan 0.000 0.443 344 Q N 0.762 120.636 119.800 0.124 0.000 2.096 344 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 344 Q C 2.312 178.406 176.000 0.156 0.000 0.982 344 Q CA 1.806 57.684 55.803 0.125 0.000 0.850 344 Q CB -0.456 28.330 28.738 0.079 0.000 0.901 344 Q HN 0.342 nan 8.270 nan 0.000 0.422 345 V N -2.663 117.327 119.914 0.127 0.000 2.427 345 V HA -0.125 3.995 4.120 0.000 0.000 0.248 345 V C 2.341 178.518 176.094 0.138 0.000 1.051 345 V CA 1.304 63.675 62.300 0.117 0.000 1.048 345 V CB -1.096 30.781 31.823 0.089 0.000 0.666 345 V HN 0.030 nan 8.190 nan 0.000 0.456 346 V N 1.302 121.299 119.914 0.139 0.000 2.370 346 V HA -0.330 3.790 4.120 0.000 0.000 0.252 346 V C 2.546 178.637 176.094 -0.006 0.000 1.068 346 V CA 2.967 65.312 62.300 0.076 0.000 1.061 346 V CB -1.090 30.746 31.823 0.022 0.000 0.656 346 V HN 0.731 nan 8.190 nan 0.000 0.455 347 H N -1.727 117.417 119.070 0.123 0.000 2.451 347 H HA 0.168 4.724 4.556 0.000 0.000 0.294 347 H C 2.017 177.472 175.328 0.213 0.000 1.028 347 H CA 0.780 56.940 56.048 0.187 0.000 1.349 347 H CB -0.072 29.828 29.762 0.230 0.000 1.444 347 H HN 0.256 nan 8.280 nan 0.000 0.538 348 L N 0.696 122.068 121.223 0.248 0.000 2.093 348 L HA -0.162 4.178 4.340 0.000 0.000 0.208 348 L C 2.370 179.300 176.870 0.100 0.000 1.085 348 L CA 1.317 56.241 54.840 0.139 0.000 0.755 348 L CB -0.286 41.833 42.059 0.101 0.000 0.904 348 L HN 0.464 nan 8.230 nan 0.000 0.435 349 N N 0.440 119.207 118.700 0.111 0.000 2.216 349 N HA -0.191 4.549 4.740 0.000 0.000 0.183 349 N C 2.070 177.634 175.510 0.090 0.000 1.017 349 N CA 0.902 54.014 53.050 0.103 0.000 0.861 349 N CB 0.109 38.672 38.487 0.127 0.000 0.986 349 N HN 0.222 nan 8.380 nan 0.000 0.428 350 L N 1.595 122.847 121.223 0.047 0.000 2.046 350 L HA 0.007 4.347 4.340 0.000 0.000 0.208 350 L C 2.435 179.307 176.870 0.002 0.000 1.077 350 L CA 1.866 56.614 54.840 -0.153 0.000 0.747 350 L CB -0.764 41.069 42.059 -0.377 0.000 0.896 350 L HN 0.213 nan 8.230 nan 0.000 0.432 351 A N -1.061 121.828 122.820 0.114 0.000 1.969 351 A HA -0.199 4.121 4.320 0.000 0.000 0.218 351 A C 2.317 179.867 177.584 -0.057 0.000 1.169 351 A CA 1.565 53.572 52.037 -0.049 0.000 0.635 351 A CB -0.663 18.212 19.000 -0.208 0.000 0.810 351 A HN 0.588 nan 8.150 nan 0.000 0.445 352 E N 0.324 120.522 120.200 -0.003 0.000 2.106 352 E HA -0.184 4.166 4.350 0.000 0.000 0.192 352 E C 0.939 177.554 176.600 0.026 0.000 0.984 352 E CA 1.264 57.670 56.400 0.011 0.000 0.806 352 E CB -0.242 29.477 29.700 0.033 0.000 0.750 352 E HN 0.594 nan 8.360 nan 0.000 0.458 353 D N -0.111 120.310 120.400 0.034 0.000 2.277 353 D HA -0.093 4.547 4.640 0.000 0.000 0.208 353 D C 1.862 178.180 176.300 0.031 0.000 0.962 353 D CA 0.345 54.373 54.000 0.047 0.000 0.865 353 D CB -0.041 40.806 40.800 0.079 0.000 0.939 353 D HN 0.215 nan 8.370 nan 0.000 0.510 354 C N 0.522 119.827 119.300 0.009 0.000 2.467 354 C HA 0.029 4.489 4.460 0.000 0.000 0.279 354 C C 2.484 177.496 174.990 0.038 0.000 1.347 354 C CA 0.180 59.209 59.018 0.018 0.000 1.748 354 C CB -0.627 27.113 27.740 0.001 0.000 1.977 354 C HN 0.248 nan 8.230 nan 0.000 0.501 355 M N 0.690 120.297 119.600 0.013 0.000 2.236 355 M HA -0.033 4.447 4.480 0.000 0.000 0.266 355 M C 1.887 178.263 176.300 0.126 0.000 1.070 355 M CA 1.270 56.600 55.300 0.049 0.000 1.137 355 M CB -1.334 31.259 32.600 -0.012 0.000 1.378 355 M HN 0.493 nan 8.290 nan 0.000 0.426 356 N N -0.047 118.703 118.700 0.083 0.000 2.289 356 N HA -0.169 4.571 4.740 0.000 0.000 0.184 356 N C 1.514 177.073 175.510 0.082 0.000 1.016 356 N CA 0.998 54.094 53.050 0.077 0.000 0.872 356 N CB 0.073 38.594 38.487 0.056 0.000 0.973 356 N HN 0.194 nan 8.380 nan 0.000 0.433 357 K N 0.653 121.111 120.400 0.096 0.000 2.076 357 K HA 0.008 4.328 4.320 0.000 0.000 0.204 357 K C 1.648 178.309 176.600 0.101 0.000 1.051 357 K CA 0.446 56.786 56.287 0.088 0.000 0.949 357 K CB -0.412 32.145 32.500 0.094 0.000 0.726 357 K HN 0.027 nan 8.250 nan 0.000 0.443 358 F N 2.388 122.336 119.950 -0.004 0.000 2.095 358 F HA -0.268 4.259 4.527 0.000 0.000 0.298 358 F C 1.873 177.669 175.800 -0.008 0.000 1.104 358 F CA 2.060 60.053 58.000 -0.012 0.000 1.232 358 F CB -0.233 38.759 39.000 -0.013 0.000 0.987 358 F HN 0.002 nan 8.300 nan 0.000 0.475 359 K N 0.566 121.007 120.400 0.069 0.000 2.026 359 K HA -0.146 4.174 4.320 0.000 0.000 0.208 359 K C 2.195 178.747 176.600 -0.079 0.000 1.048 359 K CA 2.108 58.378 56.287 -0.028 0.000 0.929 359 K CB -1.504 31.040 32.500 0.073 0.000 0.713 359 K HN 0.314 nan 8.250 nan 0.000 0.439 360 L N 1.677 122.883 121.223 -0.028 0.000 2.187 360 L HA -0.188 4.152 4.340 0.000 0.000 0.213 360 L C 1.979 178.833 176.870 -0.026 0.000 1.100 360 L CA 2.528 57.357 54.840 -0.018 0.000 0.765 360 L CB -1.568 40.497 42.059 0.010 0.000 0.904 360 L HN 0.855 nan 8.230 nan 0.000 0.437 361 N N -3.901 114.763 118.700 -0.060 0.000 2.323 361 N HA -0.035 4.705 4.740 0.000 0.000 0.318 361 N C 1.197 176.637 175.510 -0.118 0.000 0.772 361 N CA 0.763 53.813 53.050 0.002 0.000 0.619 361 N CB -0.138 38.467 38.487 0.196 0.000 2.293 361 N HN 0.288 nan 8.380 nan 0.000 1.086 362 I N 2.826 123.247 120.570 -0.249 0.000 2.208 362 I HA -0.155 4.015 4.170 0.000 0.000 0.245 362 I C 2.694 178.538 176.117 -0.454 0.000 1.097 362 I CA 1.606 62.683 61.300 -0.373 0.000 1.363 362 I CB -0.464 37.379 38.000 -0.262 0.000 1.051 362 I HN 0.393 nan 8.210 nan 0.000 0.413 363 E N 1.163 120.842 120.200 -0.868 0.000 2.068 363 E HA -0.387 3.963 4.350 0.000 0.000 0.207 363 E C 2.442 178.801 176.600 -0.402 0.000 1.032 363 E CA 2.758 58.494 56.400 -1.107 0.000 0.839 363 E CB -0.131 28.864 29.700 -1.173 0.000 0.758 363 E HN 0.470 nan 8.360 nan 0.000 0.457 364 K N 0.936 121.176 120.400 -0.267 0.000 2.097 364 K HA -0.027 4.293 4.320 0.000 0.000 0.205 364 K C 2.115 178.673 176.600 -0.069 0.000 1.050 364 K CA 1.237 57.450 56.287 -0.123 0.000 0.938 364 K CB -1.015 31.431 32.500 -0.090 0.000 0.718 364 K HN 0.311 nan 8.250 nan 0.000 0.442 365 L N 0.086 121.260 121.223 -0.082 0.000 2.191 365 L HA -0.191 4.149 4.340 0.000 0.000 0.212 365 L C 2.322 179.166 176.870 -0.044 0.000 1.103 365 L CA 1.205 56.009 54.840 -0.059 0.000 0.769 365 L CB -0.244 41.668 42.059 -0.245 0.000 0.908 365 L HN 0.550 nan 8.230 nan 0.000 0.438 366 C N -0.198 119.076 119.300 -0.043 0.000 2.464 366 C HA -0.083 4.377 4.460 0.000 0.000 0.278 366 C C 2.585 177.610 174.990 0.058 0.000 1.375 366 C CA 0.797 59.842 59.018 0.043 0.000 1.761 366 C CB -0.581 27.225 27.740 0.109 0.000 1.944 366 C HN 0.577 nan 8.230 nan 0.000 0.509 367 K N 1.412 121.831 120.400 0.033 0.000 2.155 367 K HA -0.090 4.230 4.320 0.000 0.000 0.203 367 K C 1.530 178.150 176.600 0.033 0.000 1.052 367 K CA 2.076 58.389 56.287 0.042 0.000 0.948 367 K CB -0.714 31.802 32.500 0.028 0.000 0.728 367 K HN 0.529 nan 8.250 nan 0.000 0.448 368 T N -1.815 112.750 114.554 0.019 0.000 3.051 368 T HA 0.112 4.462 4.350 0.000 0.000 0.255 368 T C 1.695 176.403 174.700 0.014 0.000 1.085 368 T CA 0.204 62.313 62.100 0.014 0.000 1.109 368 T CB 0.080 68.950 68.868 0.003 0.000 0.921 368 T HN 0.235 nan 8.240 nan 0.000 0.488 369 E N 0.972 121.184 120.200 0.019 0.000 2.150 369 E HA -0.103 4.247 4.350 0.000 0.000 0.193 369 E C 2.805 179.397 176.600 -0.013 0.000 0.985 369 E CA 1.289 57.695 56.400 0.010 0.000 0.814 369 E CB -0.135 29.589 29.700 0.040 0.000 0.752 369 E HN 0.844 nan 8.360 nan 0.000 0.466 370 Q N 0.745 120.557 119.800 0.020 0.000 2.212 370 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 370 Q C 1.493 177.506 176.000 0.021 0.000 0.950 370 Q CA 1.515 57.336 55.803 0.030 0.000 0.863 370 Q CB -0.343 28.452 28.738 0.096 0.000 0.944 370 Q HN 0.162 nan 8.270 nan 0.000 0.465 371 D N 0.207 120.621 120.400 0.024 0.000 2.144 371 D HA 0.003 4.643 4.640 0.000 0.000 0.200 371 D C 1.948 178.253 176.300 0.008 0.000 0.978 371 D CA 1.780 55.795 54.000 0.026 0.000 0.833 371 D CB 0.005 40.822 40.800 0.028 0.000 0.961 371 D HN 0.520 nan 8.370 nan 0.000 0.470 372 L N -0.030 121.188 121.223 -0.007 0.000 2.446 372 L HA 0.548 4.888 4.340 0.000 0.000 0.219 372 L C 2.316 179.130 176.870 -0.092 0.000 1.116 372 L CA 1.342 56.170 54.840 -0.019 0.000 0.844 372 L CB -1.365 40.709 42.059 0.026 0.000 0.970 372 L HN 0.165 nan 8.230 nan 0.000 0.457 373 A N -0.729 122.001 122.820 -0.151 0.000 1.832 373 A HA 0.033 4.353 4.320 0.000 0.000 0.214 373 A C 2.349 179.747 177.584 -0.310 0.000 1.204 373 A CA 1.767 53.583 52.037 -0.369 0.000 0.606 373 A CB -0.422 18.262 19.000 -0.526 0.000 0.849 373 A HN 0.549 nan 8.150 nan 0.000 0.445 374 L N -2.637 118.553 121.223 -0.055 0.000 2.115 374 L HA 0.347 4.687 4.340 0.000 0.000 0.200 374 L C 1.610 178.528 176.870 0.080 0.000 1.094 374 L CA 1.355 56.293 54.840 0.163 0.000 0.769 374 L CB 0.361 42.606 42.059 0.309 0.000 0.931 374 L HN 0.596 nan 8.230 nan 0.000 0.455 375 G N -0.643 108.194 108.800 0.061 0.000 2.507 375 G HA2 -0.139 3.821 3.960 0.000 0.000 0.205 375 G HA3 -0.139 3.821 3.960 0.000 0.000 0.205 375 G C 0.156 175.083 174.900 0.045 0.000 0.996 375 G CA 0.110 45.234 45.100 0.040 0.000 0.776 375 G HN 0.424 nan 8.290 nan 0.000 0.532 376 T N -1.125 113.465 114.554 0.060 0.000 2.786 376 T HA 0.571 4.921 4.350 0.000 0.000 0.283 376 T C -0.448 174.284 174.700 0.053 0.000 0.992 376 T CA -0.407 61.725 62.100 0.054 0.000 0.954 376 T CB 2.541 71.446 68.868 0.062 0.000 0.934 376 T HN 0.088 nan 8.240 nan 0.000 0.440 377 D N 2.426 122.852 120.400 0.042 0.000 2.449 377 D HA 0.057 4.697 4.640 0.000 0.000 0.236 377 D C 1.462 177.790 176.300 0.047 0.000 1.149 377 D CA 0.174 54.198 54.000 0.041 0.000 0.878 377 D CB 1.178 41.997 40.800 0.032 0.000 1.198 377 D HN 0.794 nan 8.370 nan 0.000 0.446 378 A N 2.887 125.739 122.820 0.052 0.000 2.272 378 A HA -0.097 4.223 4.320 0.000 0.000 0.213 378 A C 1.773 179.387 177.584 0.049 0.000 1.183 378 A CA 2.086 54.158 52.037 0.059 0.000 0.719 378 A CB -0.545 18.496 19.000 0.069 0.000 0.771 378 A HN 0.739 nan 8.150 nan 0.000 0.484 379 E N -1.963 118.261 120.200 0.039 0.000 2.307 379 E HA 0.407 4.757 4.350 0.000 0.000 0.195 379 E C 1.433 178.049 176.600 0.026 0.000 0.975 379 E CA 1.445 57.864 56.400 0.032 0.000 0.878 379 E CB -0.349 29.368 29.700 0.028 0.000 0.845 379 E HN 1.342 nan 8.360 nan 0.000 0.488 380 G N -0.927 107.890 108.800 0.028 0.000 2.010 380 G HA2 0.041 4.002 3.960 0.000 0.000 0.088 380 G HA3 0.041 4.002 3.960 0.000 0.000 0.088 380 G C -0.040 174.876 174.900 0.027 0.000 1.216 380 G CA 0.030 45.144 45.100 0.024 0.000 1.074 380 G HN 0.411 nan 8.290 nan 0.000 0.300 381 Q N 0.688 120.501 119.800 0.023 0.000 2.272 381 Q HA 0.856 5.196 4.340 0.000 0.000 0.192 381 Q C 0.642 176.657 176.000 0.024 0.000 1.059 381 Q CA 0.947 56.763 55.803 0.022 0.000 1.084 381 Q CB 0.354 29.102 28.738 0.017 0.000 1.139 381 Q HN 1.508 nan 8.270 nan 0.000 0.593 382 R N -2.401 118.111 120.500 0.022 0.000 3.972 382 R HA 0.332 4.672 4.340 0.000 0.000 0.254 382 R C -0.730 175.581 176.300 0.019 0.000 0.868 382 R CA -0.342 55.771 56.100 0.021 0.000 0.723 382 R CB -0.853 29.462 30.300 0.025 0.000 1.809 382 R HN 0.890 nan 8.270 nan 0.000 0.425 383 V N 1.041 120.966 119.914 0.020 0.000 5.820 383 V HA -0.204 3.916 4.120 0.000 0.000 0.300 383 V C 0.300 176.402 176.094 0.014 0.000 0.585 383 V CA 2.010 64.320 62.300 0.017 0.000 0.629 383 V CB -2.114 29.717 31.823 0.013 0.000 0.291 383 V HN 1.275 nan 8.190 nan 0.000 0.887 384 K N 1.230 121.639 120.400 0.015 0.000 2.240 384 K HA 0.628 4.948 4.320 0.000 0.000 0.271 384 K C -0.208 176.403 176.600 0.018 0.000 1.018 384 K CA -0.682 55.613 56.287 0.013 0.000 0.874 384 K CB 1.298 33.804 32.500 0.011 0.000 1.098 384 K HN 0.275 nan 8.250 nan 0.000 0.458 385 D N 2.907 123.321 120.400 0.023 0.000 4.478 385 D HA -0.137 4.503 4.640 0.000 0.000 0.238 385 D C 0.372 176.703 176.300 0.051 0.000 1.056 385 D CA 1.174 55.195 54.000 0.035 0.000 1.245 385 D CB -0.418 40.397 40.800 0.024 0.000 0.794 385 D HN 0.845 nan 8.370 nan 0.000 0.394 386 S N 1.275 117.028 115.700 0.088 0.000 2.470 386 S HA -0.044 4.426 4.470 0.000 0.000 0.225 386 S C 1.763 176.459 174.600 0.160 0.000 1.006 386 S CA -0.025 58.250 58.200 0.126 0.000 0.934 386 S CB 0.255 63.535 63.200 0.133 0.000 0.778 386 S HN 0.559 nan 8.310 nan 0.000 0.517 387 M N 1.300 120.991 119.600 0.152 0.000 2.492 387 M HA 0.125 4.605 4.480 0.000 0.000 0.262 387 M C 2.374 178.628 176.300 -0.077 0.000 1.090 387 M CA 0.863 56.133 55.300 -0.051 0.000 1.110 387 M CB -0.433 32.114 32.600 -0.089 0.000 1.407 387 M HN 0.544 nan 8.290 nan 0.000 0.470 388 L N -1.083 120.128 121.223 -0.021 0.000 2.201 388 L HA -0.039 4.301 4.340 0.000 0.000 0.212 388 L C 2.105 178.959 176.870 -0.027 0.000 1.105 388 L CA 1.513 56.337 54.840 -0.026 0.000 0.775 388 L CB -1.835 40.218 42.059 -0.009 0.000 0.913 388 L HN 0.312 nan 8.230 nan 0.000 0.440 389 V N -1.157 118.749 119.914 -0.013 0.000 2.719 389 V HA -0.143 3.978 4.120 0.000 0.000 0.252 389 V C 2.419 178.495 176.094 -0.031 0.000 1.065 389 V CA 1.342 63.636 62.300 -0.009 0.000 1.086 389 V CB -0.129 31.703 31.823 0.015 0.000 0.700 389 V HN 0.673 nan 8.190 nan 0.000 0.467 390 L N 0.032 121.214 121.223 -0.068 0.000 2.131 390 L HA -0.079 4.261 4.340 0.000 0.000 0.206 390 L C 2.803 179.608 176.870 -0.109 0.000 1.087 390 L CA 1.445 56.217 54.840 -0.113 0.000 0.767 390 L CB -0.324 41.578 42.059 -0.261 0.000 0.917 390 L HN 0.376 nan 8.230 nan 0.000 0.441 391 L N 0.540 121.696 121.223 -0.113 0.000 2.010 391 L HA -0.202 4.138 4.340 0.000 0.000 0.219 391 L C 0.384 177.207 176.870 -0.078 0.000 1.077 391 L CA 2.858 57.640 54.840 -0.098 0.000 0.773 391 L CB -3.382 38.628 42.059 -0.082 0.000 0.892 391 L HN 0.291 nan 8.230 nan 0.000 0.436 392 P HA -0.158 nan 4.420 nan 0.000 0.216 392 P C 1.955 179.202 177.300 -0.087 0.000 1.153 392 P CA 2.011 65.069 63.100 -0.070 0.000 0.858 392 P CB -0.263 31.403 31.700 -0.058 0.000 0.789 393 V N -0.417 119.462 119.914 -0.059 0.000 2.515 393 V HA -0.163 3.957 4.120 0.000 0.000 0.250 393 V C 2.500 178.579 176.094 -0.024 0.000 1.058 393 V CA 1.120 63.405 62.300 -0.024 0.000 1.064 393 V CB -1.214 30.648 31.823 0.065 0.000 0.675 393 V HN 0.004 nan 8.190 nan 0.000 0.461 394 L N -0.642 120.551 121.223 -0.050 0.000 2.642 394 L HA 0.101 4.441 4.340 0.000 0.000 0.236 394 L C 0.398 177.239 176.870 -0.049 0.000 1.169 394 L CA 1.629 56.436 54.840 -0.055 0.000 0.851 394 L CB -0.354 41.648 42.059 -0.096 0.000 0.968 394 L HN 0.254 nan 8.230 nan 0.000 0.453 395 L N -0.421 120.764 121.223 -0.064 0.000 2.752 395 L HA 0.414 4.755 4.340 0.000 0.000 0.257 395 L C -0.529 176.278 176.870 -0.105 0.000 0.968 395 L CA 0.077 54.878 54.840 -0.064 0.000 0.953 395 L CB 1.064 43.091 42.059 -0.053 0.000 1.286 395 L HN -0.035 nan 8.230 nan 0.000 0.443 396 N N 0.584 119.203 118.700 -0.136 0.000 2.369 396 N HA 0.588 5.328 4.740 0.000 0.000 0.287 396 N C 0.389 175.807 175.510 -0.153 0.000 1.067 396 N CA -0.025 52.895 53.050 -0.216 0.000 0.888 396 N CB 1.825 40.027 38.487 -0.475 0.000 1.616 396 N HN 0.407 nan 8.380 nan 0.000 0.482 397 K N 0.032 120.365 120.400 -0.111 0.000 2.280 397 K HA -0.136 4.184 4.320 0.000 0.000 0.202 397 K C 1.241 177.821 176.600 -0.033 0.000 1.047 397 K CA 2.072 58.325 56.287 -0.057 0.000 0.942 397 K CB -0.667 31.806 32.500 -0.046 0.000 0.739 397 K HN 0.852 nan 8.250 nan 0.000 0.457 398 N N -0.211 118.454 118.700 -0.059 0.000 2.336 398 N HA 0.027 4.767 4.740 0.000 0.000 0.189 398 N C -0.202 175.409 175.510 0.169 0.000 1.113 398 N CA -0.118 52.945 53.050 0.021 0.000 0.858 398 N CB -0.109 38.378 38.487 0.001 0.000 0.970 398 N HN 0.520 nan 8.380 nan 0.000 0.471 399 H N 0.388 119.443 119.070 -0.025 0.000 2.496 399 H HA 0.413 4.969 4.556 0.000 0.000 0.342 399 H C -0.426 174.902 175.328 -0.001 0.000 1.170 399 H CA -0.976 55.060 56.048 -0.019 0.000 1.274 399 H CB 0.775 30.522 29.762 -0.026 0.000 1.538 399 H HN 0.033 nan 8.280 nan 0.000 0.542 400 D N -0.393 120.060 120.400 0.090 0.000 2.313 400 D HA 0.089 4.730 4.640 0.000 0.000 0.247 400 D C 1.391 177.727 176.300 0.060 0.000 1.094 400 D CA -0.038 53.996 54.000 0.058 0.000 0.925 400 D CB 0.406 41.228 40.800 0.037 0.000 1.188 400 D HN 0.779 nan 8.370 nan 0.000 0.430 401 N N 0.124 118.853 118.700 0.049 0.000 2.459 401 N HA -0.128 4.612 4.740 0.000 0.000 0.181 401 N C 1.792 177.324 175.510 0.037 0.000 1.046 401 N CA 0.939 54.014 53.050 0.042 0.000 0.904 401 N CB -0.481 38.026 38.487 0.033 0.000 0.964 401 N HN 0.503 nan 8.380 nan 0.000 0.444 402 C N 0.508 119.830 119.300 0.037 0.000 2.476 402 C HA -0.061 4.399 4.460 0.000 0.000 0.278 402 C C 1.859 176.876 174.990 0.045 0.000 1.274 402 C CA 1.304 60.346 59.018 0.041 0.000 1.713 402 C CB -0.800 26.964 27.740 0.040 0.000 2.039 402 C HN 0.632 nan 8.230 nan 0.000 0.484 403 D N 0.540 120.959 120.400 0.032 0.000 2.158 403 D HA -0.166 4.474 4.640 0.000 0.000 0.197 403 D C 2.094 178.400 176.300 0.011 0.000 0.995 403 D CA 1.386 55.390 54.000 0.006 0.000 0.846 403 D CB -0.416 40.269 40.800 -0.193 0.000 0.941 403 D HN 0.465 nan 8.370 nan 0.000 0.456 404 K N 0.507 120.926 120.400 0.031 0.000 2.057 404 K HA 0.001 4.321 4.320 0.000 0.000 0.206 404 K C 2.179 178.787 176.600 0.013 0.000 1.050 404 K CA 0.461 56.772 56.287 0.040 0.000 0.935 404 K CB -0.221 32.306 32.500 0.045 0.000 0.715 404 K HN 0.120 nan 8.250 nan 0.000 0.439 405 I N 0.100 120.681 120.570 0.018 0.000 2.252 405 I HA -0.279 3.891 4.170 0.000 0.000 0.245 405 I C 2.160 178.274 176.117 -0.005 0.000 1.102 405 I CA 1.111 62.418 61.300 0.010 0.000 1.385 405 I CB -0.169 37.856 38.000 0.041 0.000 1.064 405 I HN 0.135 nan 8.210 nan 0.000 0.414 406 R N 0.742 121.257 120.500 0.025 0.000 2.103 406 R HA -0.192 4.148 4.340 0.000 0.000 0.242 406 R C 2.445 178.725 176.300 -0.032 0.000 1.142 406 R CA 1.695 57.808 56.100 0.021 0.000 0.960 406 R CB -0.517 29.822 30.300 0.065 0.000 0.858 406 R HN 0.387 nan 8.270 nan 0.000 0.439 407 A N 0.458 123.270 122.820 -0.015 0.000 1.898 407 A HA -0.105 4.215 4.320 0.000 0.000 0.216 407 A C 2.341 179.891 177.584 -0.056 0.000 1.181 407 A CA 1.388 53.410 52.037 -0.025 0.000 0.620 407 A CB -0.486 18.510 19.000 -0.006 0.000 0.819 407 A HN 0.130 nan 8.150 nan 0.000 0.442 408 V N 0.045 119.914 119.914 -0.074 0.000 2.407 408 V HA -0.247 3.873 4.120 0.000 0.000 0.248 408 V C 2.538 178.541 176.094 -0.152 0.000 1.055 408 V CA 1.844 64.100 62.300 -0.074 0.000 1.049 408 V CB -0.775 31.003 31.823 -0.076 0.000 0.662 408 V HN 0.544 nan 8.190 nan 0.000 0.455 409 L N -0.956 120.078 121.223 -0.315 0.000 2.005 409 L HA -0.172 4.168 4.340 0.000 0.000 0.207 409 L C 2.431 178.667 176.870 -1.056 0.000 1.072 409 L CA 1.537 55.895 54.840 -0.802 0.000 0.744 409 L CB -0.483 41.122 42.059 -0.757 0.000 0.895 409 L HN 0.262 nan 8.230 nan 0.000 0.433 410 L N -1.383 119.578 121.223 -0.436 0.000 2.013 410 L HA -0.310 4.030 4.340 0.000 0.000 0.212 410 L C 2.604 179.386 176.870 -0.146 0.000 1.073 410 L CA 1.602 56.346 54.840 -0.161 0.000 0.753 410 L CB -0.714 41.296 42.059 -0.082 0.000 0.890 410 L HN 0.241 nan 8.230 nan 0.000 0.432 411 Y N 0.807 120.965 120.300 -0.238 0.000 2.081 411 Y HA -0.318 4.232 4.550 0.000 0.000 0.280 411 Y C 2.334 178.115 175.900 -0.198 0.000 1.163 411 Y CA 1.941 59.932 58.100 -0.181 0.000 1.135 411 Y CB -0.365 38.002 38.460 -0.154 0.000 0.970 411 Y HN 0.051 nan 8.280 nan 0.000 0.498 412 I N -0.571 119.739 120.570 -0.435 0.000 2.226 412 I HA -0.332 3.838 4.170 0.000 0.000 0.245 412 I C 2.270 178.186 176.117 -0.336 0.000 1.100 412 I CA 1.659 62.662 61.300 -0.495 0.000 1.374 412 I CB -0.758 36.989 38.000 -0.422 0.000 1.057 412 I HN 0.188 nan 8.210 nan 0.000 0.413 413 F N 0.967 120.732 119.950 -0.308 0.000 2.250 413 F HA -0.170 4.358 4.527 0.000 0.000 0.301 413 F C 2.537 178.175 175.800 -0.270 0.000 1.077 413 F CA 0.619 58.437 58.000 -0.305 0.000 1.348 413 F CB -0.624 38.166 39.000 -0.350 0.000 1.040 413 F HN 0.135 nan 8.300 nan 0.000 0.509 414 G N 0.661 109.392 108.800 -0.114 0.000 2.464 414 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 414 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 414 G C 1.332 176.128 174.900 -0.172 0.000 1.138 414 G CA 0.800 45.815 45.100 -0.142 0.000 0.793 414 G HN 0.561 nan 8.290 nan 0.000 0.539 415 I N -3.708 116.705 120.570 -0.261 0.000 4.082 415 I HA 0.290 4.460 4.170 0.000 0.000 0.337 415 I C 0.092 176.108 176.117 -0.168 0.000 1.352 415 I CA -0.482 60.677 61.300 -0.235 0.000 1.097 415 I CB -0.125 37.666 38.000 -0.348 0.000 1.048 415 I HN -0.074 nan 8.210 nan 0.000 0.393 416 N N 2.514 121.131 118.700 -0.138 0.000 2.725 416 N HA -0.157 4.583 4.740 0.000 0.000 0.251 416 N C 0.451 175.908 175.510 -0.089 0.000 1.031 416 N CA 0.985 53.983 53.050 -0.086 0.000 0.720 416 N CB -1.564 36.884 38.487 -0.066 0.000 0.930 416 N HN 0.929 nan 8.380 nan 0.000 0.543 417 G N -1.782 106.944 108.800 -0.124 0.000 3.055 417 G HA2 0.370 4.330 3.960 0.000 0.000 0.685 417 G HA3 0.370 4.330 3.960 0.000 0.000 0.685 417 G C -0.240 174.594 174.900 -0.110 0.000 1.212 417 G CA -0.121 44.919 45.100 -0.101 0.000 0.822 417 G HN 0.634 nan 8.290 nan 0.000 0.610 418 T N -0.219 114.282 114.554 -0.089 0.000 2.950 418 T HA 1.096 5.447 4.350 0.000 0.000 0.288 418 T C 1.019 175.703 174.700 -0.025 0.000 1.035 418 T CA 0.811 62.880 62.100 -0.052 0.000 1.028 418 T CB 0.841 69.701 68.868 -0.014 0.000 1.109 418 T HN 2.265 nan 8.240 nan 0.000 0.514 419 T N 0.926 115.475 114.554 -0.009 0.000 2.903 419 T HA 0.309 4.659 4.350 0.000 0.000 0.314 419 T C 1.213 175.913 174.700 -0.000 0.000 1.078 419 T CA -0.117 61.980 62.100 -0.003 0.000 1.114 419 T CB 0.072 68.942 68.868 0.003 0.000 0.987 419 T HN 0.610 nan 8.240 nan 0.000 0.548 420 E N 0.688 120.888 120.200 -0.000 0.000 2.130 420 E HA -0.167 4.183 4.350 0.000 0.000 0.196 420 E C 1.881 178.486 176.600 0.008 0.000 0.998 420 E CA 1.409 57.809 56.400 0.002 0.000 0.806 420 E CB 0.092 29.795 29.700 0.004 0.000 0.738 420 E HN 0.910 nan 8.360 nan 0.000 0.459 421 E N 0.704 120.912 120.200 0.013 0.000 2.028 421 E HA -0.178 4.173 4.350 0.000 0.000 0.190 421 E C 1.960 178.574 176.600 0.024 0.000 0.984 421 E CA 1.035 57.448 56.400 0.022 0.000 0.800 421 E CB -0.078 29.634 29.700 0.021 0.000 0.758 421 E HN 0.057 nan 8.360 nan 0.000 0.448 422 N N 0.608 119.321 118.700 0.022 0.000 2.166 422 N HA -0.153 4.587 4.740 0.000 0.000 0.186 422 N C 2.058 177.583 175.510 0.025 0.000 1.019 422 N CA 0.792 53.859 53.050 0.028 0.000 0.856 422 N CB -0.211 38.299 38.487 0.039 0.000 0.993 422 N HN 0.198 nan 8.380 nan 0.000 0.426 423 L N 0.486 121.718 121.223 0.015 0.000 1.976 423 L HA -0.183 4.157 4.340 0.000 0.000 0.209 423 L C 2.301 179.155 176.870 -0.027 0.000 1.071 423 L CA 2.450 57.288 54.840 -0.003 0.000 0.746 423 L CB -1.133 40.918 42.059 -0.014 0.000 0.890 423 L HN 0.455 nan 8.230 nan 0.000 0.432 424 D N -0.858 119.527 120.400 -0.024 0.000 2.149 424 D HA -0.262 4.378 4.640 0.000 0.000 0.198 424 D C 2.273 178.571 176.300 -0.004 0.000 0.990 424 D CA 2.195 56.164 54.000 -0.051 0.000 0.839 424 D CB -0.712 40.096 40.800 0.013 0.000 0.948 424 D HN 0.517 nan 8.370 nan 0.000 0.460 425 R N -0.067 120.460 120.500 0.045 0.000 2.073 425 R HA 0.161 4.501 4.340 0.000 0.000 0.234 425 R C 2.621 178.941 176.300 0.034 0.000 1.134 425 R CA 1.448 57.589 56.100 0.068 0.000 0.952 425 R CB -1.405 28.920 30.300 0.041 0.000 0.850 425 R HN 0.562 nan 8.270 nan 0.000 0.433 426 L N 0.092 121.311 121.223 -0.006 0.000 1.989 426 L HA -0.149 4.191 4.340 0.000 0.000 0.211 426 L C 2.753 179.599 176.870 -0.040 0.000 1.071 426 L CA 1.518 56.339 54.840 -0.031 0.000 0.749 426 L CB -0.370 41.664 42.059 -0.042 0.000 0.890 426 L HN 0.337 nan 8.230 nan 0.000 0.431 427 I N -0.768 119.751 120.570 -0.084 0.000 2.423 427 I HA -0.340 3.830 4.170 0.000 0.000 0.254 427 I C 2.223 178.254 176.117 -0.144 0.000 1.151 427 I CA 1.817 63.032 61.300 -0.142 0.000 1.421 427 I CB -0.357 37.509 38.000 -0.223 0.000 1.079 427 I HN 0.421 nan 8.210 nan 0.000 0.431 428 H N 0.333 119.400 119.070 -0.005 0.000 2.300 428 H HA -0.058 4.498 4.556 0.000 0.000 0.312 428 H C 1.726 177.048 175.328 -0.010 0.000 1.057 428 H CA 1.434 57.479 56.048 -0.005 0.000 1.380 428 H CB -0.047 29.713 29.762 -0.004 0.000 1.424 428 H HN 0.381 nan 8.280 nan 0.000 0.534 429 N N 0.717 119.491 118.700 0.123 0.000 2.550 429 N HA -0.072 4.668 4.740 0.000 0.000 0.186 429 N C 0.685 176.206 175.510 0.019 0.000 1.110 429 N CA 0.566 53.648 53.050 0.052 0.000 0.912 429 N CB -0.087 38.418 38.487 0.029 0.000 0.968 429 N HN 0.106 nan 8.380 nan 0.000 0.448 430 V N -0.649 119.272 119.914 0.010 0.000 3.499 430 V HA 0.177 4.297 4.120 0.000 0.000 0.308 430 V C 0.628 176.725 176.094 0.006 0.000 1.319 430 V CA -0.107 62.189 62.300 -0.007 0.000 1.194 430 V CB -1.308 30.498 31.823 -0.029 0.000 1.072 430 V HN 0.166 nan 8.190 nan 0.000 0.426 431 K N -0.429 119.984 120.400 0.022 0.000 3.589 431 K HA -0.284 4.036 4.320 0.000 0.000 0.169 431 K C 0.791 177.405 176.600 0.022 0.000 1.280 431 K CA 1.540 57.844 56.287 0.029 0.000 0.471 431 K CB -1.361 31.152 32.500 0.021 0.000 0.686 431 K HN 0.324 nan 8.250 nan 0.000 0.691 432 I N 1.042 121.621 120.570 0.015 0.000 6.833 432 I HA -0.257 3.913 4.170 0.000 0.000 0.126 432 I C 0.469 176.588 176.117 0.003 0.000 1.810 432 I CA 0.838 62.142 61.300 0.006 0.000 2.119 432 I CB -1.153 36.842 38.000 -0.009 0.000 3.512 432 I HN 0.453 nan 8.210 nan 0.000 0.194 433 E N 2.368 122.581 120.200 0.020 0.000 2.459 433 E HA -0.108 4.242 4.350 0.000 0.000 0.264 433 E C 1.257 177.867 176.600 0.015 0.000 1.055 433 E CA 0.635 57.054 56.400 0.031 0.000 0.957 433 E CB 0.478 30.201 29.700 0.038 0.000 0.952 433 E HN 0.328 nan 8.360 nan 0.000 0.448 434 D N 2.848 123.259 120.400 0.020 0.000 2.569 434 D HA -0.343 4.297 4.640 0.000 0.000 0.191 434 D C 0.927 177.234 176.300 0.013 0.000 1.042 434 D CA 2.222 56.229 54.000 0.011 0.000 0.873 434 D CB -0.264 40.555 40.800 0.033 0.000 0.946 434 D HN 0.752 nan 8.370 nan 0.000 0.467 435 D N -0.022 120.390 120.400 0.020 0.000 2.412 435 D HA -0.213 4.427 4.640 0.000 0.000 0.191 435 D C 0.678 176.990 176.300 0.019 0.000 1.019 435 D CA 1.119 55.131 54.000 0.020 0.000 0.866 435 D CB -0.970 39.842 40.800 0.019 0.000 0.966 435 D HN 0.121 nan 8.370 nan 0.000 0.459 436 S N 1.355 117.066 115.700 0.017 0.000 2.560 436 S HA 0.029 4.499 4.470 0.000 0.000 0.323 436 S C 0.091 174.706 174.600 0.025 0.000 1.191 436 S CA -0.002 58.211 58.200 0.022 0.000 1.231 436 S CB 0.494 63.707 63.200 0.021 0.000 1.224 436 S HN 0.179 nan 8.310 nan 0.000 0.545 437 D N 2.892 123.314 120.400 0.037 0.000 2.501 437 D HA 0.217 4.857 4.640 0.000 0.000 0.226 437 D C 1.277 177.623 176.300 0.077 0.000 1.198 437 D CA 0.034 54.064 54.000 0.050 0.000 0.830 437 D CB 0.166 40.998 40.800 0.055 0.000 1.014 437 D HN 0.515 nan 8.370 nan 0.000 0.496 438 M N -0.301 119.346 119.600 0.079 0.000 2.446 438 M HA -0.100 4.380 4.480 0.000 0.000 0.263 438 M C 1.345 177.787 176.300 0.237 0.000 1.066 438 M CA 0.821 56.194 55.300 0.121 0.000 1.087 438 M CB 0.134 32.800 32.600 0.111 0.000 1.406 438 M HN 0.101 nan 8.290 nan 0.000 0.459 439 I N 0.162 120.826 120.570 0.156 0.000 2.206 439 I HA -0.161 4.009 4.170 0.000 0.000 0.239 439 I C 2.597 178.805 176.117 0.152 0.000 1.078 439 I CA 1.301 62.681 61.300 0.133 0.000 1.367 439 I CB -1.212 36.808 38.000 0.033 0.000 1.078 439 I HN 0.284 nan 8.210 nan 0.000 0.413 440 R N 2.360 122.921 120.500 0.101 0.000 2.070 440 R HA -0.137 4.203 4.340 0.000 0.000 0.232 440 R C 1.793 178.144 176.300 0.085 0.000 1.138 440 R CA 2.012 58.155 56.100 0.072 0.000 0.936 440 R CB -0.728 29.601 30.300 0.050 0.000 0.839 440 R HN 0.262 nan 8.270 nan 0.000 0.429 441 N N 0.029 118.808 118.700 0.131 0.000 2.443 441 N HA -0.160 4.580 4.740 0.000 0.000 0.184 441 N C 0.964 176.564 175.510 0.150 0.000 1.037 441 N CA 0.765 53.919 53.050 0.173 0.000 0.896 441 N CB -0.433 38.219 38.487 0.275 0.000 0.959 441 N HN 0.369 nan 8.380 nan 0.000 0.442 442 W N 2.263 123.597 121.300 0.056 0.000 2.436 442 W HA -0.114 4.546 4.660 0.000 0.000 0.261 442 W C 1.807 178.320 176.519 -0.010 0.000 1.222 442 W CA 1.275 58.658 57.345 0.063 0.000 1.191 442 W CB -0.376 29.170 29.460 0.143 0.000 1.132 442 W HN 0.150 nan 8.180 nan 0.000 0.596 443 S N -1.569 114.200 115.700 0.115 0.000 2.406 443 S HA -0.205 4.265 4.470 0.000 0.000 0.228 443 S C 1.332 175.887 174.600 -0.075 0.000 1.020 443 S CA 1.387 59.571 58.200 -0.027 0.000 0.965 443 S CB -0.896 62.212 63.200 -0.154 0.000 0.798 443 S HN 0.425 nan 8.310 nan 0.000 0.488 444 H N 0.747 119.848 119.070 0.053 0.000 2.491 444 H HA 0.200 4.756 4.556 0.000 0.000 0.290 444 H C 1.296 176.611 175.328 -0.022 0.000 1.050 444 H CA 0.957 57.020 56.048 0.024 0.000 1.309 444 H CB -0.178 29.597 29.762 0.022 0.000 1.392 444 H HN 0.265 nan 8.280 nan 0.000 0.554 445 L N -0.665 120.531 121.223 -0.045 0.000 2.552 445 L HA 0.112 4.452 4.340 0.000 0.000 0.227 445 L C 1.772 178.626 176.870 -0.026 0.000 1.146 445 L CA 1.150 55.830 54.840 -0.266 0.000 0.858 445 L CB -0.081 41.783 42.059 -0.325 0.000 0.969 445 L HN 0.529 nan 8.230 nan 0.000 0.451 446 G N -1.222 107.606 108.800 0.046 0.000 2.157 446 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 446 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 446 G C 0.183 175.112 174.900 0.049 0.000 0.982 446 G CA 0.019 45.150 45.100 0.052 0.000 0.650 446 G HN 0.089 nan 8.290 nan 0.000 0.527 447 V N 1.875 121.838 119.914 0.082 0.000 2.406 447 V HA 0.448 4.568 4.120 0.000 0.000 0.272 447 V C -1.585 174.547 176.094 0.064 0.000 1.043 447 V CA -1.583 60.758 62.300 0.067 0.000 0.915 447 V CB 1.341 33.223 31.823 0.098 0.000 0.988 447 V HN 0.142 nan 8.190 nan 0.000 0.466 448 P HA 0.286 nan 4.420 nan 0.000 0.271 448 P C 0.452 177.763 177.300 0.018 0.000 1.220 448 P CA -0.014 63.094 63.100 0.013 0.000 0.768 448 P CB 0.608 32.305 31.700 -0.005 0.000 0.848 449 I N 0.647 121.221 120.570 0.006 0.000 4.624 449 I HA 0.064 4.234 4.170 0.000 0.000 0.327 449 I C 0.947 177.046 176.117 -0.031 0.000 1.295 449 I CA -0.132 61.158 61.300 -0.017 0.000 1.267 449 I CB -0.061 37.938 38.000 -0.002 0.000 1.249 449 I HN 0.004 nan 8.210 nan 0.000 0.440 450 V N -0.175 119.726 119.914 -0.022 0.000 2.503 450 V HA 0.347 4.467 4.120 0.000 0.000 0.163 450 V C -1.813 174.268 176.094 -0.023 0.000 1.062 450 V CA -0.416 61.872 62.300 -0.021 0.000 1.362 450 V CB -2.369 29.444 31.823 -0.017 0.000 0.864 450 V HN 0.112 nan 8.190 nan 0.000 0.451 451 P HA 0.323 nan 4.420 nan 0.000 0.281 451 P C -2.189 175.098 177.300 -0.023 0.000 1.252 451 P CA -1.162 61.927 63.100 -0.018 0.000 0.778 451 P CB 0.002 31.695 31.700 -0.012 0.000 0.895 452 P HA -0.249 nan 4.420 nan 0.000 0.236 452 P C 0.409 177.689 177.300 -0.033 0.000 0.954 452 P CA 0.864 63.942 63.100 -0.038 0.000 1.063 452 P CB -0.624 31.056 31.700 -0.034 0.000 0.680 453 S N -0.999 114.684 115.700 -0.029 0.000 2.568 453 S HA 0.047 4.517 4.470 0.000 0.000 0.282 453 S C 0.748 175.337 174.600 -0.019 0.000 1.338 453 S CA 0.401 58.586 58.200 -0.026 0.000 1.045 453 S CB -0.042 63.145 63.200 -0.023 0.000 0.873 453 S HN 0.443 nan 8.310 nan 0.000 0.516 454 Q N 1.897 121.686 119.800 -0.018 0.000 2.064 454 Q HA 0.342 4.682 4.340 0.000 0.000 0.213 454 Q C 0.244 176.238 176.000 -0.010 0.000 0.779 454 Q CA 0.224 56.020 55.803 -0.012 0.000 1.032 454 Q CB 0.097 28.829 28.738 -0.010 0.000 1.203 454 Q HN 0.805 nan 8.270 nan 0.000 0.457 455 Q N -1.576 118.216 119.800 -0.013 0.000 2.340 455 Q HA -0.168 4.172 4.340 0.000 0.000 0.174 455 Q C -0.366 175.626 176.000 -0.014 0.000 0.585 455 Q CA 1.108 56.905 55.803 -0.010 0.000 1.358 455 Q CB -1.966 26.770 28.738 -0.003 0.000 1.286 455 Q HN 0.573 nan 8.270 nan 0.000 0.940 456 A N 1.405 124.212 122.820 -0.022 0.000 2.539 456 A HA 0.486 4.806 4.320 0.000 0.000 0.306 456 A C 0.211 177.764 177.584 -0.052 0.000 1.392 456 A CA 0.683 52.700 52.037 -0.032 0.000 1.060 456 A CB 0.119 19.098 19.000 -0.035 0.000 1.134 456 A HN 0.177 nan 8.150 nan 0.000 0.542 457 K N 3.560 123.930 120.400 -0.050 0.000 3.204 457 K HA 0.251 4.571 4.320 0.000 0.000 0.196 457 K C -2.784 173.784 176.600 -0.053 0.000 1.229 457 K CA -0.758 55.492 56.287 -0.062 0.000 0.820 457 K CB 0.490 32.965 32.500 -0.042 0.000 1.130 457 K HN 0.564 nan 8.250 nan 0.000 0.569 458 P HA 0.043 nan 4.420 nan 0.000 0.271 458 P C -0.451 176.852 177.300 0.004 0.000 1.244 458 P CA -0.752 62.338 63.100 -0.017 0.000 0.793 458 P CB 0.359 32.049 31.700 -0.017 0.000 0.984 459 L N -0.402 120.876 121.223 0.091 0.000 2.584 459 L HA 0.183 4.523 4.340 0.000 0.000 0.272 459 L C -0.141 176.815 176.870 0.143 0.000 1.195 459 L CA 0.942 55.847 54.840 0.108 0.000 0.920 459 L CB -0.967 41.172 42.059 0.132 0.000 1.173 459 L HN 0.373 nan 8.230 nan 0.000 0.489 460 R N 3.180 123.728 120.500 0.079 0.000 2.473 460 R HA 0.315 4.655 4.340 0.000 0.000 0.303 460 R C -0.667 175.669 176.300 0.060 0.000 1.002 460 R CA -0.989 55.166 56.100 0.091 0.000 0.884 460 R CB 1.857 32.160 30.300 0.005 0.000 1.173 460 R HN 0.569 nan 8.270 nan 0.000 0.464 461 K N 1.768 122.207 120.400 0.064 0.000 2.339 461 K HA 0.097 4.417 4.320 0.000 0.000 0.286 461 K C -0.232 176.377 176.600 0.014 0.000 1.050 461 K CA 0.323 56.631 56.287 0.034 0.000 0.956 461 K CB 0.546 33.062 32.500 0.028 0.000 0.990 461 K HN 0.695 nan 8.250 nan 0.000 0.475 462 D N 2.861 123.269 120.400 0.013 0.000 2.533 462 D HA -0.028 4.612 4.640 0.000 0.000 0.236 462 D C 0.496 176.793 176.300 -0.004 0.000 1.137 462 D CA -0.020 53.984 54.000 0.007 0.000 0.867 462 D CB 0.209 41.015 40.800 0.011 0.000 1.170 462 D HN 0.660 nan 8.370 nan 0.000 0.474 463 R N 1.770 122.264 120.500 -0.011 0.000 2.391 463 R HA 0.253 4.593 4.340 0.000 0.000 0.225 463 R C 1.579 177.867 176.300 -0.019 0.000 1.079 463 R CA 0.726 56.813 56.100 -0.020 0.000 1.147 463 R CB -0.750 29.533 30.300 -0.028 0.000 1.103 463 R HN 0.681 nan 8.270 nan 0.000 0.499 464 S N -0.779 114.914 115.700 -0.011 0.000 4.046 464 S HA -0.355 4.115 4.470 0.000 0.000 0.572 464 S C 0.001 174.591 174.600 -0.017 0.000 2.022 464 S CA 1.441 59.634 58.200 -0.012 0.000 4.201 464 S CB -0.979 62.211 63.200 -0.016 0.000 0.438 464 S HN 0.608 nan 8.310 nan 0.000 0.618 465 A N 0.679 123.482 122.820 -0.030 0.000 3.422 465 A HA 0.575 4.895 4.320 0.000 0.000 0.271 465 A C -0.605 176.936 177.584 -0.073 0.000 1.104 465 A CA -0.154 51.856 52.037 -0.045 0.000 0.899 465 A CB 0.680 19.659 19.000 -0.035 0.000 1.309 465 A HN 0.422 nan 8.150 nan 0.000 0.580 466 E N 0.573 120.724 120.200 -0.082 0.000 2.191 466 E HA 0.361 4.711 4.350 0.000 0.000 0.274 466 E C 0.796 177.294 176.600 -0.169 0.000 0.948 466 E CA -0.293 56.043 56.400 -0.107 0.000 0.802 466 E CB 1.531 31.188 29.700 -0.073 0.000 1.137 466 E HN 0.509 nan 8.360 nan 0.000 0.397 467 E N 1.493 121.545 120.200 -0.246 0.000 3.019 467 E HA -0.397 3.953 4.350 0.000 0.000 0.199 467 E C 0.572 176.825 176.600 -0.578 0.000 0.940 467 E CA 2.862 58.985 56.400 -0.462 0.000 1.749 467 E CB -0.834 28.697 29.700 -0.282 0.000 1.685 467 E HN 0.937 nan 8.360 nan 0.000 0.404 468 T N -1.978 112.420 114.554 -0.260 0.000 14.016 468 T HA -0.327 4.023 4.350 0.000 0.000 0.419 468 T C 0.464 175.082 174.700 -0.137 0.000 1.441 468 T CA 1.890 63.921 62.100 -0.114 0.000 2.336 468 T CB -1.138 67.681 68.868 -0.082 0.000 2.765 468 T HN 0.727 nan 8.240 nan 0.000 0.338 469 F N 0.591 120.533 119.950 -0.014 0.000 2.179 469 F HA 0.063 4.590 4.527 0.000 0.000 0.396 469 F C 0.540 176.321 175.800 -0.031 0.000 1.300 469 F CA 0.109 58.087 58.000 -0.037 0.000 1.206 469 F CB -0.512 38.439 39.000 -0.082 0.000 3.748 469 F HN 0.898 nan 8.300 nan 0.000 0.417 470 Q N 0.689 120.629 119.800 0.234 0.000 1.254 470 Q HA -0.241 4.099 4.340 0.000 0.000 0.302 470 Q C 0.437 176.534 176.000 0.162 0.000 0.983 470 Q CA 2.150 58.047 55.803 0.155 0.000 0.783 470 Q CB -1.115 27.682 28.738 0.099 0.000 3.906 470 Q HN 0.630 nan 8.270 nan 0.000 0.494 471 L N -0.855 120.487 121.223 0.198 0.000 2.556 471 L HA 0.335 4.675 4.340 0.000 0.000 0.226 471 L C 0.416 177.424 176.870 0.229 0.000 1.089 471 L CA 0.532 55.495 54.840 0.205 0.000 0.864 471 L CB 0.306 42.500 42.059 0.224 0.000 1.067 471 L HN 0.170 nan 8.230 nan 0.000 0.477 472 S N 0.976 116.834 115.700 0.264 0.000 3.729 472 S HA 0.200 4.670 4.470 0.000 0.000 0.235 472 S C 1.247 175.977 174.600 0.217 0.000 1.367 472 S CA -0.243 58.118 58.200 0.268 0.000 0.907 472 S CB -0.048 63.348 63.200 0.326 0.000 1.471 472 S HN 0.288 nan 8.310 nan 0.000 0.476 473 R N 1.530 122.162 120.500 0.220 0.000 2.307 473 R HA 0.143 4.483 4.340 0.000 0.000 0.200 473 R C 0.381 176.814 176.300 0.222 0.000 0.893 473 R CA -0.330 55.877 56.100 0.179 0.000 1.042 473 R CB 0.258 30.651 30.300 0.156 0.000 1.059 473 R HN 0.651 nan 8.270 nan 0.000 0.530 474 W N 2.273 123.621 121.300 0.080 0.000 2.218 474 W HA 0.263 4.923 4.660 0.000 0.000 0.326 474 W C -1.409 175.160 176.519 0.083 0.000 1.276 474 W CA 0.388 57.777 57.345 0.073 0.000 1.210 474 W CB 1.287 30.791 29.460 0.072 0.000 1.143 474 W HN -0.111 nan 8.180 nan 0.000 0.563 475 T N 7.396 121.492 114.554 -0.762 0.000 2.949 475 T HA 0.207 4.558 4.350 0.000 0.000 0.300 475 T C -2.451 171.726 174.700 -0.873 0.000 0.988 475 T CA -1.026 60.737 62.100 -0.562 0.000 0.993 475 T CB 1.699 70.398 68.868 -0.280 0.000 0.984 475 T HN 0.202 nan 8.240 nan 0.000 0.442 476 P HA -0.009 nan 4.420 nan 0.000 0.264 476 P C 0.642 177.927 177.300 -0.026 0.000 1.179 476 P CA -0.304 62.727 63.100 -0.114 0.000 0.763 476 P CB 0.481 32.242 31.700 0.102 0.000 0.806 477 F N 4.126 124.023 119.950 -0.089 0.000 2.236 477 F HA -0.187 4.340 4.527 0.000 0.000 0.302 477 F C 1.858 177.773 175.800 0.191 0.000 1.073 477 F CA 1.177 59.188 58.000 0.017 0.000 1.336 477 F CB -0.873 38.148 39.000 0.035 0.000 1.040 477 F HN 0.217 nan 8.300 nan 0.000 0.507 478 I N -1.328 119.367 120.570 0.209 0.000 2.394 478 I HA -0.197 3.973 4.170 0.000 0.000 0.251 478 I C 2.354 178.434 176.117 -0.061 0.000 1.136 478 I CA 1.382 62.700 61.300 0.031 0.000 1.425 478 I CB -0.996 37.057 38.000 0.088 0.000 1.079 478 I HN -0.019 nan 8.210 nan 0.000 0.425 479 K N 1.565 121.951 120.400 -0.024 0.000 2.160 479 K HA -0.242 4.078 4.320 0.000 0.000 0.206 479 K C 1.494 178.047 176.600 -0.079 0.000 1.047 479 K CA 2.219 58.478 56.287 -0.047 0.000 0.930 479 K CB -0.080 32.396 32.500 -0.041 0.000 0.720 479 K HN 0.342 nan 8.250 nan 0.000 0.450 480 D N 0.284 120.633 120.400 -0.086 0.000 2.091 480 D HA -0.099 4.541 4.640 0.000 0.000 0.199 480 D C 1.848 178.030 176.300 -0.196 0.000 0.980 480 D CA 1.223 55.163 54.000 -0.100 0.000 0.831 480 D CB -0.110 40.685 40.800 -0.008 0.000 0.987 480 D HN 0.228 nan 8.370 nan 0.000 0.460 481 I N 0.436 120.819 120.570 -0.311 0.000 2.208 481 I HA -0.282 3.888 4.170 0.000 0.000 0.245 481 I C 2.407 178.316 176.117 -0.346 0.000 1.097 481 I CA 0.919 61.972 61.300 -0.410 0.000 1.363 481 I CB -0.190 37.542 38.000 -0.446 0.000 1.051 481 I HN -0.003 nan 8.210 nan 0.000 0.413 482 M N -0.125 119.337 119.600 -0.231 0.000 2.065 482 M HA -0.267 4.213 4.480 0.000 0.000 0.259 482 M C 2.225 178.425 176.300 -0.166 0.000 1.069 482 M CA 2.005 57.198 55.300 -0.178 0.000 1.110 482 M CB -0.535 31.995 32.600 -0.116 0.000 1.328 482 M HN 0.170 nan 8.290 nan 0.000 0.405 483 E N 0.270 120.385 120.200 -0.142 0.000 2.107 483 E HA -0.154 4.196 4.350 0.000 0.000 0.191 483 E C 1.875 178.396 176.600 -0.131 0.000 0.982 483 E CA 1.435 57.766 56.400 -0.115 0.000 0.809 483 E CB -0.267 29.382 29.700 -0.086 0.000 0.756 483 E HN 0.701 nan 8.360 nan 0.000 0.459 484 D N 0.298 120.598 120.400 -0.168 0.000 2.277 484 D HA 0.140 4.780 4.640 0.000 0.000 0.208 484 D C 1.879 178.043 176.300 -0.227 0.000 0.962 484 D CA 0.987 54.881 54.000 -0.177 0.000 0.865 484 D CB -0.306 40.386 40.800 -0.180 0.000 0.939 484 D HN 0.239 nan 8.370 nan 0.000 0.510 485 A N 0.718 123.368 122.820 -0.284 0.000 1.970 485 A HA 0.234 4.554 4.320 0.000 0.000 0.216 485 A C 2.288 179.768 177.584 -0.173 0.000 1.170 485 A CA 1.308 53.175 52.037 -0.284 0.000 0.645 485 A CB -0.503 18.287 19.000 -0.350 0.000 0.816 485 A HN 0.841 nan 8.150 nan 0.000 0.447 486 I N -4.042 116.441 120.570 -0.145 0.000 3.226 486 I HA 0.094 4.264 4.170 0.000 0.000 0.277 486 I C 0.182 176.249 176.117 -0.082 0.000 1.243 486 I CA 0.879 62.119 61.300 -0.101 0.000 1.459 486 I CB -0.034 37.912 38.000 -0.090 0.000 1.093 486 I HN -0.096 nan 8.210 nan 0.000 0.453 487 D N 1.436 121.782 120.400 -0.089 0.000 2.325 487 D HA 0.011 4.651 4.640 0.000 0.000 0.225 487 D C 1.114 177.374 176.300 -0.067 0.000 1.096 487 D CA 0.113 54.071 54.000 -0.069 0.000 0.844 487 D CB -0.281 40.480 40.800 -0.065 0.000 0.925 487 D HN 0.484 nan 8.370 nan 0.000 0.513 488 N N 0.636 119.289 118.700 -0.080 0.000 2.309 488 N HA -0.323 4.417 4.740 0.000 0.000 0.227 488 N C 0.042 175.504 175.510 -0.079 0.000 0.815 488 N CA 1.054 54.061 53.050 -0.072 0.000 2.729 488 N CB -0.581 37.881 38.487 -0.041 0.000 0.821 488 N HN 0.154 nan 8.380 nan 0.000 0.479 489 R N 1.142 121.602 120.500 -0.067 0.000 2.816 489 R HA 0.170 4.510 4.340 0.000 0.000 0.344 489 R C -0.546 175.698 176.300 -0.094 0.000 1.065 489 R CA 0.515 56.582 56.100 -0.056 0.000 0.995 489 R CB -0.288 29.989 30.300 -0.037 0.000 0.984 489 R HN 0.264 nan 8.270 nan 0.000 0.435 490 L N 1.566 122.728 121.223 -0.101 0.000 2.470 490 L HA 0.250 4.590 4.340 0.000 0.000 0.268 490 L C -0.941 175.925 176.870 -0.006 0.000 0.964 490 L CA -0.649 54.079 54.840 -0.185 0.000 0.839 490 L CB 1.916 43.713 42.059 -0.437 0.000 1.276 490 L HN 0.358 nan 8.230 nan 0.000 0.403 491 D N 2.163 122.655 120.400 0.153 0.000 2.479 491 D HA -0.020 4.620 4.640 0.000 0.000 0.257 491 D C 0.765 177.211 176.300 0.243 0.000 1.230 491 D CA 0.573 54.703 54.000 0.217 0.000 0.912 491 D CB 1.262 42.211 40.800 0.249 0.000 1.130 491 D HN 0.627 nan 8.370 nan 0.000 0.515 492 S N 3.222 119.007 115.700 0.142 0.000 2.419 492 S HA -0.177 4.293 4.470 0.000 0.000 0.233 492 S C 2.117 176.764 174.600 0.079 0.000 1.016 492 S CA 1.686 59.962 58.200 0.126 0.000 0.974 492 S CB 0.097 63.365 63.200 0.114 0.000 0.786 492 S HN 0.710 nan 8.310 nan 0.000 0.492 493 K N 1.066 121.504 120.400 0.064 0.000 2.137 493 K HA 0.170 4.490 4.320 0.000 0.000 0.202 493 K C 1.704 178.281 176.600 -0.039 0.000 1.052 493 K CA 1.285 57.583 56.287 0.019 0.000 0.961 493 K CB -0.561 31.956 32.500 0.029 0.000 0.741 493 K HN 0.375 nan 8.250 nan 0.000 0.452 494 E N -1.819 118.366 120.200 -0.025 0.000 2.435 494 E HA 0.066 4.416 4.350 0.000 0.000 0.195 494 E C -0.783 175.465 176.600 -0.586 0.000 1.029 494 E CA 0.284 56.553 56.400 -0.218 0.000 0.865 494 E CB 0.092 29.733 29.700 -0.099 0.000 0.833 494 E HN 0.693 nan 8.360 nan 0.000 0.510 495 W N 0.542 121.723 121.300 -0.198 0.000 2.330 495 W HA 0.333 4.993 4.660 0.000 0.000 0.286 495 W C -2.463 173.759 176.519 -0.495 0.000 1.019 495 W CA -2.013 55.123 57.345 -0.348 0.000 1.485 495 W CB 0.918 30.217 29.460 -0.268 0.000 1.457 495 W HN -0.059 nan 8.180 nan 0.000 0.359 496 P HA 0.333 nan 4.420 nan 0.000 0.307 496 P C -1.040 175.929 177.300 -0.552 0.000 1.306 496 P CA -0.090 62.744 63.100 -0.444 0.000 0.742 496 P CB 1.106 32.512 31.700 -0.489 0.000 1.349 497 Y N -2.931 117.316 120.300 -0.090 0.000 2.581 497 Y HA 0.291 4.841 4.550 0.000 0.000 0.345 497 Y C 1.098 177.052 175.900 0.090 0.000 1.036 497 Y CA -0.572 57.534 58.100 0.010 0.000 1.042 497 Y CB 0.991 39.457 38.460 0.011 0.000 1.289 497 Y HN 0.302 nan 8.280 nan 0.000 0.471 498 C N -0.435 119.035 119.300 0.283 0.000 5.412 498 C HA 0.234 4.694 4.460 0.000 0.000 0.280 498 C C 0.352 175.432 174.990 0.150 0.000 1.421 498 C CA 0.314 59.453 59.018 0.201 0.000 1.753 498 C CB -0.249 27.587 27.740 0.160 0.000 2.047 498 C HN 0.734 nan 8.230 nan 0.000 0.531 499 S N -0.042 115.730 115.700 0.121 0.000 2.689 499 S HA 0.637 5.107 4.470 0.000 0.000 0.151 499 S C -0.483 174.147 174.600 0.050 0.000 1.155 499 S CA 0.227 58.470 58.200 0.071 0.000 1.144 499 S CB 0.629 63.861 63.200 0.053 0.000 1.526 499 S HN 0.855 nan 8.310 nan 0.000 0.419 500 R N -0.368 120.152 120.500 0.034 0.000 3.892 500 R HA 0.613 4.953 4.340 0.000 0.000 0.268 500 R C -1.461 174.827 176.300 -0.019 0.000 0.957 500 R CA -0.347 55.755 56.100 0.003 0.000 0.927 500 R CB -1.016 29.300 30.300 0.026 0.000 1.324 500 R HN 0.541 nan 8.270 nan 0.000 0.561 528 N N 0.916 119.611 118.700 -0.009 0.000 2.279 528 N HA 0.162 4.902 4.740 0.000 0.000 0.226 528 N C 0.528 176.031 175.510 -0.011 0.000 1.126 528 N CA 0.438 53.485 53.050 -0.006 0.000 0.846 528 N CB 1.103 39.588 38.487 -0.004 0.000 1.050 528 N HN 0.358 nan 8.380 nan 0.000 0.502 529 G N 1.708 110.500 108.800 -0.014 0.000 3.377 529 G HA2 -0.332 3.628 3.960 0.000 0.000 0.304 529 G HA3 -0.332 3.628 3.960 0.000 0.000 0.304 529 G C -0.178 174.709 174.900 -0.022 0.000 1.366 529 G CA 0.413 45.503 45.100 -0.017 0.000 1.020 529 G HN 0.616 nan 8.290 nan 0.000 0.621 530 S N -0.400 115.285 115.700 -0.025 0.000 2.582 530 S HA 0.722 5.192 4.470 0.000 0.000 0.287 530 S C -1.037 173.543 174.600 -0.034 0.000 1.146 530 S CA -0.397 57.785 58.200 -0.030 0.000 0.941 530 S CB 2.110 65.291 63.200 -0.032 0.000 1.115 530 S HN 1.011 nan 8.310 nan 0.000 0.458 531 R N 0.974 121.453 120.500 -0.035 0.000 2.686 531 R HA 0.637 4.977 4.340 0.000 0.000 0.286 531 R C -1.734 174.541 176.300 -0.042 0.000 0.969 531 R CA -0.968 55.108 56.100 -0.039 0.000 0.898 531 R CB 2.015 32.293 30.300 -0.036 0.000 1.183 531 R HN 0.596 nan 8.270 nan 0.000 0.456 532 L N 4.472 125.667 121.223 -0.046 0.000 2.295 532 L HA 0.423 4.763 4.340 0.000 0.000 0.281 532 L C -1.099 175.755 176.870 -0.028 0.000 1.018 532 L CA -0.500 54.311 54.840 -0.049 0.000 0.841 532 L CB 1.063 43.079 42.059 -0.071 0.000 1.218 532 L HN 0.466 nan 8.230 nan 0.000 0.424 533 I N 6.407 126.970 120.570 -0.013 0.000 2.331 533 I HA 0.356 4.526 4.170 0.000 0.000 0.292 533 I C 0.044 176.201 176.117 0.066 0.000 0.998 533 I CA -0.326 60.993 61.300 0.031 0.000 1.267 533 I CB 1.013 39.008 38.000 -0.010 0.000 1.386 533 I HN 0.511 nan 8.210 nan 0.000 0.476 534 I N 6.569 127.210 120.570 0.120 0.000 2.433 534 I HA 0.384 4.554 4.170 0.000 0.000 0.292 534 I C -0.913 175.327 176.117 0.205 0.000 1.001 534 I CA -0.626 60.733 61.300 0.098 0.000 1.119 534 I CB 2.211 40.211 38.000 -0.001 0.000 1.289 534 I HN 0.367 nan 8.210 nan 0.000 0.438 535 F N 7.141 127.104 119.950 0.023 0.000 2.553 535 F HA 0.571 5.098 4.527 0.000 0.000 0.335 535 F C -1.077 174.702 175.800 -0.035 0.000 1.148 535 F CA -0.649 57.362 58.000 0.018 0.000 0.963 535 F CB 1.172 40.228 39.000 0.093 0.000 1.217 535 F HN 0.040 nan 8.300 nan 0.000 0.441 536 V N 7.402 126.992 119.914 -0.540 0.000 2.350 536 V HA 0.319 4.439 4.120 0.000 0.000 0.276 536 V C 0.547 176.293 176.094 -0.580 0.000 1.028 536 V CA -0.801 61.264 62.300 -0.392 0.000 0.860 536 V CB 1.020 32.732 31.823 -0.184 0.000 0.990 536 V HN 0.592 nan 8.190 nan 0.000 0.453 537 I N 4.311 124.704 120.570 -0.295 0.000 2.710 537 I HA 0.385 4.555 4.170 0.000 0.000 0.286 537 I C 1.449 177.548 176.117 -0.030 0.000 1.181 537 I CA 1.259 62.461 61.300 -0.164 0.000 1.430 537 I CB 0.262 38.283 38.000 0.034 0.000 1.367 537 I HN 0.937 nan 8.210 nan 0.000 0.577 538 G N 3.545 112.322 108.800 -0.037 0.000 2.175 538 G HA2 0.080 4.040 3.960 0.000 0.000 0.244 538 G HA3 0.080 4.040 3.960 0.000 0.000 0.244 538 G C 0.445 175.505 174.900 0.266 0.000 0.982 538 G CA -0.128 45.104 45.100 0.220 0.000 0.641 538 G HN 1.653 nan 8.290 nan 0.000 0.527 539 G N -0.938 107.797 108.800 -0.108 0.000 2.570 539 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 539 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 539 G C -0.437 174.464 174.900 0.002 0.000 1.257 539 G CA -0.128 44.932 45.100 -0.066 0.000 0.846 539 G HN 1.838 nan 8.290 nan 0.000 0.627 540 I N -1.680 118.877 120.570 -0.021 0.000 2.647 540 I HA 0.827 4.997 4.170 0.000 0.000 0.295 540 I C 0.434 176.507 176.117 -0.074 0.000 1.078 540 I CA -0.598 60.682 61.300 -0.034 0.000 1.048 540 I CB 2.302 40.239 38.000 -0.106 0.000 1.239 540 I HN 0.974 nan 8.210 nan 0.000 0.421 541 T N 0.761 115.309 114.554 -0.009 0.000 2.899 541 T HA 0.377 4.727 4.350 0.000 0.000 0.284 541 T C 0.601 175.266 174.700 -0.059 0.000 1.004 541 T CA -0.044 62.043 62.100 -0.021 0.000 1.043 541 T CB 0.833 69.770 68.868 0.115 0.000 1.013 541 T HN 0.550 nan 8.240 nan 0.000 0.518 542 Y N 0.995 121.321 120.300 0.044 0.000 2.421 542 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 542 Y C 3.111 179.049 175.900 0.064 0.000 1.136 542 Y CA 1.329 59.436 58.100 0.012 0.000 1.255 542 Y CB -0.395 38.031 38.460 -0.058 0.000 0.991 542 Y HN 0.843 nan 8.280 nan 0.000 0.552 543 S N -0.211 115.628 115.700 0.233 0.000 2.387 543 S HA -0.169 4.301 4.470 0.000 0.000 0.226 543 S C 1.676 176.384 174.600 0.180 0.000 1.026 543 S CA 1.107 59.430 58.200 0.205 0.000 0.972 543 S CB -0.346 62.979 63.200 0.210 0.000 0.814 543 S HN 0.535 nan 8.310 nan 0.000 0.477 544 E N 1.040 121.336 120.200 0.162 0.000 2.118 544 E HA -0.106 4.244 4.350 0.000 0.000 0.195 544 E C 2.130 178.813 176.600 0.138 0.000 0.992 544 E CA 1.591 58.077 56.400 0.144 0.000 0.804 544 E CB -0.341 29.443 29.700 0.141 0.000 0.741 544 E HN 0.634 nan 8.360 nan 0.000 0.458 545 M N 0.047 119.739 119.600 0.154 0.000 2.156 545 M HA -0.104 4.376 4.480 0.000 0.000 0.264 545 M C 2.473 178.982 176.300 0.349 0.000 1.067 545 M CA 1.058 56.495 55.300 0.229 0.000 1.131 545 M CB -0.229 32.501 32.600 0.217 0.000 1.368 545 M HN -0.021 nan 8.290 nan 0.000 0.416 546 R N 0.338 121.026 120.500 0.313 0.000 2.117 546 R HA -0.189 4.151 4.340 0.000 0.000 0.243 546 R C 2.135 178.556 176.300 0.202 0.000 1.143 546 R CA 1.979 58.274 56.100 0.325 0.000 0.968 546 R CB -0.484 30.012 30.300 0.327 0.000 0.863 546 R HN 0.447 nan 8.270 nan 0.000 0.444 547 C N 0.023 119.418 119.300 0.159 0.000 2.388 547 C HA -0.187 4.273 4.460 0.000 0.000 0.277 547 C C 2.946 177.971 174.990 0.058 0.000 1.210 547 C CA 1.122 60.194 59.018 0.089 0.000 1.743 547 C CB -1.304 26.478 27.740 0.070 0.000 2.047 547 C HN 0.705 nan 8.230 nan 0.000 0.458 548 A N -0.821 122.036 122.820 0.061 0.000 1.892 548 A HA -0.230 4.090 4.320 0.000 0.000 0.218 548 A C 1.916 179.438 177.584 -0.103 0.000 1.188 548 A CA 1.959 53.973 52.037 -0.037 0.000 0.631 548 A CB -1.068 17.890 19.000 -0.070 0.000 0.822 548 A HN 0.691 nan 8.150 nan 0.000 0.447 549 Y N 0.046 120.285 120.300 -0.102 0.000 2.165 549 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 549 Y C 2.559 178.372 175.900 -0.144 0.000 1.155 549 Y CA 1.960 59.948 58.100 -0.186 0.000 1.164 549 Y CB -0.262 37.924 38.460 -0.457 0.000 0.978 549 Y HN 0.454 nan 8.280 nan 0.000 0.513 550 E N -0.524 119.699 120.200 0.039 0.000 2.015 550 E HA -0.169 4.181 4.350 0.000 0.000 0.191 550 E C 2.290 178.881 176.600 -0.014 0.000 0.991 550 E CA 1.522 57.929 56.400 0.012 0.000 0.802 550 E CB -0.416 29.300 29.700 0.026 0.000 0.759 550 E HN 0.126 nan 8.360 nan 0.000 0.447 551 V N 1.253 121.153 119.914 -0.024 0.000 2.370 551 V HA -0.306 3.814 4.120 0.000 0.000 0.252 551 V C 2.196 178.257 176.094 -0.055 0.000 1.068 551 V CA 2.059 64.333 62.300 -0.043 0.000 1.061 551 V CB -0.465 31.327 31.823 -0.052 0.000 0.656 551 V HN 0.214 nan 8.190 nan 0.000 0.455 552 S N -1.420 114.236 115.700 -0.074 0.000 2.371 552 S HA -0.168 4.302 4.470 0.000 0.000 0.224 552 S C 1.974 176.540 174.600 -0.056 0.000 1.029 552 S CA 0.759 58.910 58.200 -0.081 0.000 0.978 552 S CB -0.312 62.810 63.200 -0.130 0.000 0.833 552 S HN 0.503 nan 8.310 nan 0.000 0.466 553 Q N 0.821 120.595 119.800 -0.044 0.000 2.248 553 Q HA 0.014 4.354 4.340 0.000 0.000 0.208 553 Q C 1.241 177.229 176.000 -0.019 0.000 0.984 553 Q CA 1.146 56.935 55.803 -0.023 0.000 0.875 553 Q CB -0.413 28.320 28.738 -0.008 0.000 0.910 553 Q HN 0.568 nan 8.270 nan 0.000 0.433 554 A N -0.763 122.043 122.820 -0.024 0.000 3.944 554 A HA 0.502 4.822 4.320 0.000 0.000 0.151 554 A C 0.021 177.589 177.584 -0.027 0.000 1.301 554 A CA 0.164 52.188 52.037 -0.021 0.000 1.020 554 A CB -1.060 17.928 19.000 -0.019 0.000 1.627 554 A HN 0.432 nan 8.150 nan 0.000 0.661 555 H N -1.295 117.758 119.070 -0.028 0.000 3.342 555 H HA 0.500 5.056 4.556 0.000 0.000 0.237 555 H C 0.513 175.818 175.328 -0.038 0.000 1.044 555 H CA 1.731 57.761 56.048 -0.031 0.000 1.436 555 H CB -1.020 28.724 29.762 -0.031 0.000 1.569 555 H HN 1.263 nan 8.280 nan 0.000 0.507 556 K N -0.071 120.307 120.400 -0.037 0.000 2.928 556 K HA 0.559 4.879 4.320 0.000 0.000 0.279 556 K C 1.733 178.311 176.600 -0.038 0.000 2.573 556 K CA 1.881 58.142 56.287 -0.043 0.000 1.413 556 K CB -0.828 31.643 32.500 -0.050 0.000 2.824 556 K HN 2.124 nan 8.250 nan 0.000 0.352 557 S N -1.753 113.926 115.700 -0.035 0.000 1.860 557 S HA -0.224 4.246 4.470 0.000 0.000 0.241 557 S C 1.297 175.875 174.600 -0.035 0.000 1.007 557 S CA 1.957 60.139 58.200 -0.031 0.000 1.412 557 S CB -2.985 60.199 63.200 -0.027 0.000 1.757 557 S HN 2.371 nan 8.310 nan 0.000 0.547 558 C N 2.799 122.073 119.300 -0.042 0.000 2.443 558 C HA 0.799 5.259 4.460 0.000 0.000 0.369 558 C C 0.402 175.359 174.990 -0.055 0.000 1.241 558 C CA -0.022 58.969 59.018 -0.046 0.000 2.413 558 C CB 0.956 28.667 27.740 -0.049 0.000 2.451 558 C HN 0.708 nan 8.230 nan 0.000 0.595 559 E N 1.559 121.726 120.200 -0.056 0.000 2.156 559 E HA 0.563 4.913 4.350 0.000 0.000 0.279 559 E C -1.247 175.310 176.600 -0.072 0.000 0.965 559 E CA -0.479 55.880 56.400 -0.068 0.000 0.789 559 E CB 1.553 31.220 29.700 -0.055 0.000 1.098 559 E HN 0.714 nan 8.360 nan 0.000 0.397 560 V N 6.617 126.474 119.914 -0.095 0.000 2.370 560 V HA 0.362 4.482 4.120 0.000 0.000 0.283 560 V C 0.007 176.055 176.094 -0.076 0.000 1.023 560 V CA -0.491 61.759 62.300 -0.082 0.000 0.857 560 V CB 1.122 32.892 31.823 -0.089 0.000 0.985 560 V HN 0.659 nan 8.190 nan 0.000 0.443 561 I N 6.443 127.005 120.570 -0.014 0.000 2.411 561 I HA 0.444 4.614 4.170 0.000 0.000 0.284 561 I C -0.626 175.570 176.117 0.131 0.000 1.012 561 I CA -0.409 60.927 61.300 0.060 0.000 1.119 561 I CB 1.556 39.604 38.000 0.080 0.000 1.261 561 I HN 0.518 nan 8.210 nan 0.000 0.448 562 I N 5.148 125.762 120.570 0.073 0.000 2.566 562 I HA 0.910 5.080 4.170 0.000 0.000 0.303 562 I C 0.684 176.663 176.117 -0.230 0.000 0.983 562 I CA -0.246 61.049 61.300 -0.010 0.000 1.235 562 I CB 1.305 39.286 38.000 -0.032 0.000 1.386 562 I HN 0.538 nan 8.210 nan 0.000 0.494 563 G N 1.072 109.571 108.800 -0.502 0.000 2.550 563 G HA2 0.683 4.643 3.960 0.000 0.000 0.293 563 G HA3 0.683 4.643 3.960 0.000 0.000 0.293 563 G C -1.413 173.065 174.900 -0.703 0.000 1.402 563 G CA -0.087 44.316 45.100 -1.161 0.000 0.784 563 G HN 0.888 nan 8.290 nan 0.000 0.482 564 S N -2.606 112.738 115.700 -0.594 0.000 2.660 564 S HA 0.506 4.976 4.470 0.000 0.000 0.264 564 S C 1.289 175.786 174.600 -0.172 0.000 1.131 564 S CA 1.278 59.109 58.200 -0.615 0.000 0.846 564 S CB 0.590 63.453 63.200 -0.561 0.000 1.151 564 S HN 1.851 nan 8.310 nan 0.000 0.486 565 T N -0.340 114.093 114.554 -0.202 0.000 2.995 565 T HA 0.230 4.580 4.350 0.000 0.000 0.269 565 T C 0.547 175.240 174.700 -0.011 0.000 1.091 565 T CA 1.849 63.932 62.100 -0.028 0.000 1.128 565 T CB -0.801 68.049 68.868 -0.030 0.000 0.891 565 T HN 1.159 nan 8.240 nan 0.000 0.492 566 H N -1.380 117.711 119.070 0.035 0.000 3.014 566 H HA 0.585 5.141 4.556 0.000 0.000 0.337 566 H C -1.370 173.928 175.328 -0.051 0.000 1.320 566 H CA -1.776 54.286 56.048 0.024 0.000 1.128 566 H CB 0.218 30.015 29.762 0.058 0.000 1.862 566 H HN -0.026 nan 8.280 nan 0.000 0.536 567 I N 2.580 123.222 120.570 0.121 0.000 2.352 567 I HA 0.164 4.334 4.170 0.000 0.000 0.290 567 I C 0.332 176.424 176.117 -0.043 0.000 1.036 567 I CA -0.314 60.926 61.300 -0.099 0.000 1.336 567 I CB 0.336 38.179 38.000 -0.262 0.000 1.407 567 I HN 0.486 nan 8.210 nan 0.000 0.497 568 L N 6.357 127.551 121.223 -0.048 0.000 2.436 568 L HA 0.314 4.654 4.340 0.000 0.000 0.265 568 L C 0.276 177.162 176.870 0.027 0.000 1.168 568 L CA 0.146 54.993 54.840 0.012 0.000 0.815 568 L CB 0.807 42.909 42.059 0.073 0.000 1.109 568 L HN 0.626 nan 8.230 nan 0.000 0.462 569 T N 1.296 115.884 114.554 0.056 0.000 2.928 569 T HA 0.242 4.592 4.350 0.000 0.000 0.296 569 T C -2.072 172.664 174.700 0.060 0.000 1.000 569 T CA -1.136 61.034 62.100 0.117 0.000 0.989 569 T CB 2.061 71.010 68.868 0.134 0.000 1.005 569 T HN 0.277 nan 8.240 nan 0.000 0.442 570 P HA -0.250 nan 4.420 nan 0.000 0.216 570 P C 1.798 179.115 177.300 0.029 0.000 1.151 570 P CA 1.339 64.469 63.100 0.049 0.000 0.953 570 P CB 0.188 31.879 31.700 -0.015 0.000 0.789 571 R N -0.164 120.346 120.500 0.017 0.000 2.082 571 R HA -0.172 4.168 4.340 0.000 0.000 0.234 571 R C 2.287 178.570 176.300 -0.028 0.000 1.136 571 R CA 1.986 58.090 56.100 0.006 0.000 0.935 571 R CB -0.570 29.739 30.300 0.015 0.000 0.842 571 R HN 0.207 nan 8.270 nan 0.000 0.430 572 K N 0.406 120.785 120.400 -0.035 0.000 2.044 572 K HA -0.215 4.105 4.320 0.000 0.000 0.210 572 K C 2.130 178.622 176.600 -0.180 0.000 1.049 572 K CA 1.524 57.755 56.287 -0.093 0.000 0.927 572 K CB -0.390 32.062 32.500 -0.080 0.000 0.713 572 K HN 0.088 nan 8.250 nan 0.000 0.443 573 L N 1.238 122.363 121.223 -0.163 0.000 1.989 573 L HA -0.198 4.142 4.340 0.000 0.000 0.211 573 L C 1.980 178.666 176.870 -0.308 0.000 1.071 573 L CA 1.606 56.287 54.840 -0.264 0.000 0.749 573 L CB -0.550 41.441 42.059 -0.114 0.000 0.890 573 L HN 0.024 nan 8.230 nan 0.000 0.431 574 L N 0.000 121.132 121.223 -0.151 0.000 2.079 574 L HA -0.234 4.106 4.340 0.000 0.000 0.210 574 L C 2.340 179.136 176.870 -0.124 0.000 1.081 574 L CA 1.714 56.492 54.840 -0.104 0.000 0.752 574 L CB -1.308 40.766 42.059 0.024 0.000 0.896 574 L HN 0.390 nan 8.230 nan 0.000 0.433 575 D N -0.542 119.784 120.400 -0.123 0.000 2.117 575 D HA -0.172 4.468 4.640 0.000 0.000 0.197 575 D C 1.679 177.885 176.300 -0.156 0.000 0.987 575 D CA 1.193 55.127 54.000 -0.109 0.000 0.829 575 D CB 0.036 40.781 40.800 -0.090 0.000 0.961 575 D HN 0.354 nan 8.370 nan 0.000 0.460 576 D N 0.351 120.581 120.400 -0.284 0.000 2.183 576 D HA -0.054 4.586 4.640 0.000 0.000 0.203 576 D C 2.143 178.237 176.300 -0.343 0.000 0.969 576 D CA 0.111 53.872 54.000 -0.398 0.000 0.842 576 D CB -0.027 40.293 40.800 -0.801 0.000 0.957 576 D HN 0.227 nan 8.370 nan 0.000 0.484 577 I N 0.780 121.130 120.570 -0.365 0.000 2.676 577 I HA -0.160 4.010 4.170 0.000 0.000 0.259 577 I C 1.415 177.501 176.117 -0.050 0.000 1.194 577 I CA 0.601 61.755 61.300 -0.244 0.000 1.473 577 I CB 0.117 37.778 38.000 -0.566 0.000 1.096 577 I HN -0.033 nan 8.210 nan 0.000 0.443 578 K N -0.256 120.125 120.400 -0.031 0.000 2.952 578 K HA 0.185 4.505 4.320 0.000 0.000 0.323 578 K C 0.990 177.631 176.600 0.067 0.000 1.003 578 K CA -0.425 55.886 56.287 0.040 0.000 1.156 578 K CB -0.038 32.481 32.500 0.031 0.000 1.339 578 K HN -0.066 nan 8.250 nan 0.000 0.516 579 M N -0.986 118.658 119.600 0.073 0.000 2.835 579 M HA -0.280 4.200 4.480 0.000 0.000 0.161 579 M C 1.002 177.428 176.300 0.210 0.000 0.676 579 M CA 1.019 56.383 55.300 0.106 0.000 0.607 579 M CB -1.595 31.046 32.600 0.067 0.000 2.212 579 M HN 0.599 nan 8.290 nan 0.000 0.291 580 L N 0.241 121.549 121.223 0.140 0.000 2.156 580 L HA -0.165 4.175 4.340 0.000 0.000 0.208 580 L C 1.989 178.794 176.870 -0.109 0.000 1.095 580 L CA 1.915 56.744 54.840 -0.018 0.000 0.770 580 L CB -0.526 41.508 42.059 -0.041 0.000 0.914 580 L HN 0.558 nan 8.230 nan 0.000 0.439 581 N N -0.392 118.309 118.700 0.002 0.000 2.333 581 N HA -0.143 4.597 4.740 0.000 0.000 0.178 581 N C 1.052 176.594 175.510 0.053 0.000 1.018 581 N CA 0.571 53.631 53.050 0.017 0.000 0.882 581 N CB -0.197 38.343 38.487 0.089 0.000 0.984 581 N HN 0.018 nan 8.380 nan 0.000 0.434 582 K N 1.816 122.266 120.400 0.084 0.000 2.220 582 K HA 0.125 4.445 4.320 0.000 0.000 0.283 582 K C 0.412 177.081 176.600 0.116 0.000 1.098 582 K CA 0.065 56.398 56.287 0.077 0.000 0.928 582 K CB 0.258 32.789 32.500 0.052 0.000 1.214 582 K HN 0.328 nan 8.250 nan 0.000 0.442 583 S N 3.299 119.063 115.700 0.107 0.000 2.428 583 S HA -0.007 4.463 4.470 0.000 0.000 0.230 583 S C -0.059 174.557 174.600 0.026 0.000 1.014 583 S CA 0.322 58.613 58.200 0.153 0.000 0.957 583 S CB -0.113 63.160 63.200 0.122 0.000 0.784 583 S HN 0.765 nan 8.310 nan 0.000 0.499 584 K N 0.000 120.400 120.400 -0.000 0.000 2.780 584 K HA 0.000 4.320 4.320 0.000 0.000 0.191 584 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 584 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 584 K HN 0.000 nan 8.250 nan 0.000 0.543