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 1fp4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQQVDKIKAS YPLFLDQDYK DMLAKKRDGF EEKYPQDKID EVFQWTTTKE DATA SEQUENCE YQELNFQREA LTVNPAKACQ PLGAVLCALG FEKTMPYVHG SQGCVAYFRS DATA SEQUENCE YFNRHFREPV SCVSDSMTED AAVFGGQQNM KDGLQNCKAT YKPDMIAVST DATA SEQUENCE TCMAEVIGDD LNAFINNSKK EGFIPDEFPV PFAHTPSFVG SHVTGWDNMF DATA SEQUENCE EGIARYFTLK SMDDKVVGSN KKINIVPGFE TYLGNFRVIK RMLSEMGVGY DATA SEQUENCE SLLSDPEEVL DTPADGQFRM YAGGTTQEEM KDAPNALNTV LLQPWHLEKT DATA SEQUENCE KKFVEGTWKH EVPKLNIPMG LDWTDEFLMK VSEISGQPIP ASLTKERGRL DATA SEQUENCE VDMMTDSHTW LHGKRFALWG DPDFVMGLVK FLLELGCEPV HILCHNGNKR DATA SEQUENCE WKKAVDAILA ASPYGKNATV YIGKDLWHLR SLVFTDKPDF MIGNSYGKFI DATA SEQUENCE QRDTLHKGKE FEVPLIRIGF PIFDRHHLHR STTLGYEGAM QILTTLVNSI DATA SEQUENCE LERLDEETRG MQATDYNHDL VR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 Q N 1.151 120.961 119.800 0.017 0.000 2.295 3 Q HA 0.419 4.747 4.340 -0.020 0.000 0.268 3 Q C -2.041 173.956 176.000 -0.005 0.000 1.010 3 Q CA -0.272 55.532 55.803 0.002 0.000 0.856 3 Q CB 1.599 30.338 28.738 0.003 0.000 1.349 3 Q HN 0.599 nan 8.270 nan 0.000 0.412 4 Q N 2.622 122.414 119.800 -0.013 0.000 2.303 4 Q HA 0.262 4.590 4.340 -0.020 0.000 0.257 4 Q C 0.370 176.362 176.000 -0.013 0.000 0.941 4 Q CA -0.323 55.473 55.803 -0.011 0.000 0.931 4 Q CB 2.076 30.805 28.738 -0.014 0.000 1.215 4 Q HN 0.599 nan 8.270 nan 0.000 0.437 5 V N 3.047 122.956 119.914 -0.009 0.000 2.720 5 V HA -0.211 3.897 4.120 -0.020 0.000 0.256 5 V C 0.676 176.764 176.094 -0.009 0.000 1.082 5 V CA 1.946 64.241 62.300 -0.008 0.000 1.101 5 V CB 0.025 31.845 31.823 -0.004 0.000 0.693 5 V HN 0.755 nan 8.190 nan 0.000 0.479 6 D N -0.458 119.937 120.400 -0.009 0.000 2.333 6 D HA 0.065 4.693 4.640 -0.020 0.000 0.208 6 D C 1.193 177.486 176.300 -0.012 0.000 0.984 6 D CA 0.564 54.559 54.000 -0.009 0.000 0.873 6 D CB 0.196 40.992 40.800 -0.007 0.000 0.935 6 D HN 0.354 nan 8.370 nan 0.000 0.521 7 K N 1.275 121.665 120.400 -0.017 0.000 2.920 7 K HA 0.263 4.571 4.320 -0.020 0.000 0.175 7 K C -0.727 175.853 176.600 -0.033 0.000 1.099 7 K CA -0.290 55.983 56.287 -0.023 0.000 0.939 7 K CB 0.402 32.888 32.500 -0.023 0.000 1.148 7 K HN -0.066 nan 8.250 nan 0.000 0.613 8 I N 2.914 123.465 120.570 -0.032 0.000 2.496 8 I HA 0.047 4.205 4.170 -0.020 0.000 0.285 8 I C 0.295 176.375 176.117 -0.062 0.000 1.080 8 I CA 0.174 61.449 61.300 -0.042 0.000 1.404 8 I CB 0.646 38.628 38.000 -0.031 0.000 1.403 8 I HN 0.095 nan 8.210 nan 0.000 0.539 9 K N 6.010 126.354 120.400 -0.092 0.000 2.240 9 K HA 0.608 4.916 4.320 -0.020 0.000 0.271 9 K C -0.159 176.341 176.600 -0.167 0.000 1.018 9 K CA -0.527 55.676 56.287 -0.140 0.000 0.874 9 K CB 1.759 34.146 32.500 -0.189 0.000 1.098 9 K HN 0.695 nan 8.250 nan 0.000 0.458 10 A N 1.611 124.350 122.820 -0.135 0.000 2.250 10 A HA 0.137 4.445 4.320 -0.020 0.000 0.283 10 A C 1.509 178.965 177.584 -0.213 0.000 1.206 10 A CA 0.149 52.113 52.037 -0.122 0.000 0.840 10 A CB 0.058 19.037 19.000 -0.034 0.000 1.220 10 A HN 0.849 nan 8.150 nan 0.000 0.505 11 S N -1.273 114.337 115.700 -0.149 0.000 2.381 11 S HA -0.248 4.210 4.470 -0.020 0.000 0.230 11 S C 0.651 175.179 174.600 -0.120 0.000 1.052 11 S CA 1.948 60.049 58.200 -0.166 0.000 1.068 11 S CB -0.711 62.616 63.200 0.212 0.000 0.918 11 S HN 0.883 nan 8.310 nan 0.000 0.448 12 Y N 4.719 124.977 120.300 -0.070 0.000 2.328 12 Y HA 0.513 5.051 4.550 -0.019 0.000 0.337 12 Y C -2.390 173.458 175.900 -0.087 0.000 1.008 12 Y CA -2.422 55.648 58.100 -0.049 0.000 1.129 12 Y CB 1.884 40.347 38.460 0.005 0.000 1.185 12 Y HN 0.030 nan 8.280 nan 0.000 0.476 13 P HA 0.033 nan 4.420 nan 0.000 0.269 13 P C 0.891 177.909 177.300 -0.470 0.000 1.478 13 P CA 0.077 62.652 63.100 -0.875 0.000 1.045 13 P CB 0.438 31.555 31.700 -0.971 0.000 1.512 14 L N -0.154 120.767 121.223 -0.504 0.000 2.079 14 L HA -0.041 4.287 4.340 -0.020 0.000 0.210 14 L C 1.702 178.194 176.870 -0.630 0.000 1.081 14 L CA 1.983 56.468 54.840 -0.593 0.000 0.752 14 L CB -1.205 40.343 42.059 -0.852 0.000 0.896 14 L HN -0.147 nan 8.230 nan 0.000 0.433 15 F N -1.378 118.375 119.950 -0.327 0.000 2.804 15 F HA 0.063 4.578 4.527 -0.020 0.000 0.303 15 F C 1.670 177.434 175.800 -0.059 0.000 1.154 15 F CA -0.164 57.648 58.000 -0.313 0.000 1.401 15 F CB -0.074 38.773 39.000 -0.254 0.000 1.106 15 F HN 0.039 nan 8.300 nan 0.000 0.568 16 L N -0.930 120.320 121.223 0.045 0.000 2.529 16 L HA 0.070 4.398 4.340 -0.020 0.000 0.223 16 L C 0.112 177.026 176.870 0.074 0.000 1.113 16 L CA -0.016 54.858 54.840 0.057 0.000 0.861 16 L CB -0.357 41.687 42.059 -0.024 0.000 1.012 16 L HN -0.098 nan 8.230 nan 0.000 0.461 17 D N 0.236 120.699 120.400 0.105 0.000 2.443 17 D HA -0.045 4.583 4.640 -0.020 0.000 0.239 17 D C 0.980 177.382 176.300 0.169 0.000 1.136 17 D CA 0.201 54.283 54.000 0.137 0.000 0.879 17 D CB 1.112 42.028 40.800 0.193 0.000 1.195 17 D HN -0.098 nan 8.370 nan 0.000 0.443 18 Q N 1.729 121.586 119.800 0.096 0.000 2.077 18 Q HA -0.213 4.115 4.340 -0.020 0.000 0.206 18 Q C 1.206 177.245 176.000 0.064 0.000 0.989 18 Q CA 2.008 57.854 55.803 0.073 0.000 0.853 18 Q CB -0.101 28.661 28.738 0.040 0.000 0.907 18 Q HN 0.622 nan 8.270 nan 0.000 0.418 19 D N -1.542 118.872 120.400 0.023 0.000 2.218 19 D HA -0.206 4.422 4.640 -0.020 0.000 0.204 19 D C 1.461 177.713 176.300 -0.080 0.000 0.976 19 D CA 1.223 55.188 54.000 -0.059 0.000 0.853 19 D CB -0.733 39.979 40.800 -0.147 0.000 0.939 19 D HN 0.473 nan 8.370 nan 0.000 0.481 20 Y N 0.747 121.098 120.300 0.084 0.000 2.243 20 Y HA 0.031 4.569 4.550 -0.019 0.000 0.293 20 Y C 2.705 178.663 175.900 0.098 0.000 1.124 20 Y CA 0.905 59.082 58.100 0.128 0.000 1.159 20 Y CB 0.030 38.632 38.460 0.235 0.000 1.008 20 Y HN -0.129 nan 8.280 nan 0.000 0.527 21 K N 0.371 120.921 120.400 0.250 0.000 2.057 21 K HA -0.190 4.118 4.320 -0.020 0.000 0.207 21 K C 1.180 177.843 176.600 0.105 0.000 1.049 21 K CA 1.912 58.294 56.287 0.158 0.000 0.931 21 K CB -0.085 32.490 32.500 0.125 0.000 0.714 21 K HN 0.256 nan 8.250 nan 0.000 0.440 22 D N 0.618 121.067 120.400 0.081 0.000 2.149 22 D HA -0.182 4.446 4.640 -0.020 0.000 0.201 22 D C 1.824 178.155 176.300 0.053 0.000 0.972 22 D CA 0.927 54.958 54.000 0.051 0.000 0.835 22 D CB -0.109 40.709 40.800 0.030 0.000 0.966 22 D HN 0.314 nan 8.370 nan 0.000 0.476 23 M N 0.324 119.960 119.600 0.060 0.000 2.117 23 M HA -0.139 4.329 4.480 -0.020 0.000 0.262 23 M C 1.903 178.253 176.300 0.082 0.000 1.065 23 M CA 1.231 56.568 55.300 0.062 0.000 1.114 23 M CB 0.022 32.653 32.600 0.053 0.000 1.361 23 M HN -0.030 nan 8.290 nan 0.000 0.408 24 L N -0.116 121.163 121.223 0.094 0.000 2.156 24 L HA -0.085 4.243 4.340 -0.020 0.000 0.208 24 L C 2.706 179.614 176.870 0.063 0.000 1.095 24 L CA 0.844 55.729 54.840 0.074 0.000 0.770 24 L CB -0.789 41.310 42.059 0.068 0.000 0.914 24 L HN 0.380 nan 8.230 nan 0.000 0.439 25 A N 0.013 122.868 122.820 0.058 0.000 1.930 25 A HA -0.183 4.125 4.320 -0.020 0.000 0.217 25 A C 2.309 179.910 177.584 0.029 0.000 1.175 25 A CA 1.376 53.436 52.037 0.039 0.000 0.627 25 A CB -0.225 18.796 19.000 0.035 0.000 0.815 25 A HN 0.276 nan 8.150 nan 0.000 0.443 26 K N -0.432 119.993 120.400 0.043 0.000 2.155 26 K HA -0.090 4.218 4.320 -0.020 0.000 0.203 26 K C 2.150 178.793 176.600 0.072 0.000 1.052 26 K CA 1.316 57.626 56.287 0.038 0.000 0.948 26 K CB -0.068 32.470 32.500 0.063 0.000 0.728 26 K HN 0.509 nan 8.250 nan 0.000 0.448 27 K N 1.363 121.844 120.400 0.135 0.000 2.001 27 K HA -0.153 4.155 4.320 -0.020 0.000 0.208 27 K C 2.291 178.993 176.600 0.169 0.000 1.048 27 K CA 1.039 57.472 56.287 0.242 0.000 0.932 27 K CB -0.011 32.585 32.500 0.160 0.000 0.715 27 K HN -0.064 nan 8.250 nan 0.000 0.437 28 R N 0.812 121.358 120.500 0.076 0.000 2.083 28 R HA -0.174 4.154 4.340 -0.020 0.000 0.237 28 R C 1.327 177.612 176.300 -0.024 0.000 1.137 28 R CA 2.269 58.390 56.100 0.035 0.000 0.951 28 R CB -0.442 29.875 30.300 0.028 0.000 0.851 28 R HN 0.319 nan 8.270 nan 0.000 0.434 29 D N -1.020 119.344 120.400 -0.061 0.000 2.183 29 D HA -0.058 4.570 4.640 -0.020 0.000 0.203 29 D C 1.689 177.834 176.300 -0.258 0.000 0.969 29 D CA 1.444 55.372 54.000 -0.121 0.000 0.842 29 D CB -0.299 40.443 40.800 -0.096 0.000 0.957 29 D HN 0.519 nan 8.370 nan 0.000 0.484 30 G N -0.927 107.601 108.800 -0.454 0.000 2.426 30 G HA2 -0.077 3.871 3.960 -0.020 0.000 0.214 30 G HA3 -0.077 3.871 3.960 -0.020 0.000 0.214 30 G C 1.008 175.198 174.900 -1.183 0.000 1.156 30 G CA 0.204 44.676 45.100 -1.046 0.000 0.802 30 G HN 0.256 nan 8.290 nan 0.000 0.534 31 F N -0.738 119.205 119.950 -0.012 0.000 2.876 31 F HA 0.342 4.856 4.527 -0.021 0.000 0.344 31 F C 2.113 177.904 175.800 -0.016 0.000 1.029 31 F CA -0.283 57.708 58.000 -0.014 0.000 1.154 31 F CB 0.568 39.561 39.000 -0.011 0.000 1.040 31 F HN 0.013 nan 8.300 nan 0.000 0.576 32 E N 1.115 121.378 120.200 0.105 0.000 2.285 32 E HA -0.087 4.251 4.350 -0.020 0.000 0.194 32 E C -0.034 176.575 176.600 0.015 0.000 0.997 32 E CA 0.604 57.043 56.400 0.065 0.000 0.845 32 E CB -0.157 29.577 29.700 0.056 0.000 0.782 32 E HN 0.324 nan 8.360 nan 0.000 0.491 33 E N 1.257 121.441 120.200 -0.026 0.000 2.228 33 E HA -0.206 4.132 4.350 -0.020 0.000 0.213 33 E C -0.310 176.234 176.600 -0.093 0.000 1.282 33 E CA 0.257 56.614 56.400 -0.072 0.000 0.707 33 E CB -0.742 28.915 29.700 -0.072 0.000 1.150 33 E HN 0.089 nan 8.360 nan 0.000 0.362 34 K N 0.672 121.043 120.400 -0.048 0.000 2.295 34 K HA 0.126 4.434 4.320 -0.020 0.000 0.270 34 K C -0.060 176.521 176.600 -0.032 0.000 1.011 34 K CA -0.013 56.275 56.287 0.002 0.000 0.953 34 K CB 0.350 32.871 32.500 0.036 0.000 0.956 34 K HN 0.073 nan 8.250 nan 0.000 0.477 35 Y N 2.588 122.894 120.300 0.010 0.000 2.597 35 Y HA 0.008 4.546 4.550 -0.020 0.000 0.336 35 Y C -1.517 174.390 175.900 0.012 0.000 1.216 35 Y CA -0.972 57.135 58.100 0.011 0.000 1.463 35 Y CB -0.024 38.448 38.460 0.020 0.000 1.303 35 Y HN 0.491 nan 8.280 nan 0.000 0.576 36 P HA -0.089 nan 4.420 nan 0.000 0.262 36 P C 0.129 177.496 177.300 0.113 0.000 1.182 36 P CA 0.136 63.295 63.100 0.099 0.000 0.761 36 P CB 0.751 32.498 31.700 0.078 0.000 0.795 37 Q N 3.690 123.537 119.800 0.079 0.000 2.152 37 Q HA -0.242 4.085 4.340 -0.020 0.000 0.206 37 Q C 1.368 177.410 176.000 0.070 0.000 0.985 37 Q CA 2.288 58.134 55.803 0.073 0.000 0.863 37 Q CB -0.677 28.093 28.738 0.054 0.000 0.904 37 Q HN 0.548 nan 8.270 nan 0.000 0.422 38 D N -0.803 119.633 120.400 0.060 0.000 2.182 38 D HA -0.217 4.411 4.640 -0.020 0.000 0.201 38 D C 1.597 177.933 176.300 0.059 0.000 0.986 38 D CA 1.428 55.459 54.000 0.051 0.000 0.847 38 D CB -0.201 40.623 40.800 0.039 0.000 0.942 38 D HN 0.171 nan 8.370 nan 0.000 0.467 39 K N 1.215 121.661 120.400 0.076 0.000 2.103 39 K HA 0.014 4.322 4.320 -0.020 0.000 0.204 39 K C 2.289 178.922 176.600 0.056 0.000 1.052 39 K CA 0.567 56.897 56.287 0.072 0.000 0.945 39 K CB -0.451 32.130 32.500 0.134 0.000 0.722 39 K HN 0.173 nan 8.250 nan 0.000 0.443 40 I N 1.128 121.745 120.570 0.077 0.000 2.286 40 I HA -0.285 3.873 4.170 -0.020 0.000 0.248 40 I C 1.382 177.577 176.117 0.130 0.000 1.115 40 I CA 1.411 62.759 61.300 0.080 0.000 1.392 40 I CB -0.322 37.732 38.000 0.089 0.000 1.065 40 I HN 0.225 nan 8.210 nan 0.000 0.418 41 D N 0.469 120.940 120.400 0.118 0.000 2.117 41 D HA -0.217 4.411 4.640 -0.020 0.000 0.197 41 D C 2.014 178.402 176.300 0.146 0.000 0.987 41 D CA 1.075 55.158 54.000 0.139 0.000 0.829 41 D CB -0.318 40.527 40.800 0.075 0.000 0.961 41 D HN 0.393 nan 8.370 nan 0.000 0.460 42 E N 0.674 120.927 120.200 0.088 0.000 2.085 42 E HA -0.141 4.197 4.350 -0.020 0.000 0.194 42 E C 2.049 178.699 176.600 0.083 0.000 0.994 42 E CA 0.840 57.275 56.400 0.059 0.000 0.801 42 E CB 0.183 29.897 29.700 0.024 0.000 0.743 42 E HN 0.037 nan 8.360 nan 0.000 0.453 43 V N 0.874 120.845 119.914 0.094 0.000 2.548 43 V HA -0.185 3.923 4.120 -0.020 0.000 0.249 43 V C 2.064 178.230 176.094 0.120 0.000 1.055 43 V CA 1.527 63.911 62.300 0.140 0.000 1.065 43 V CB -0.618 31.252 31.823 0.079 0.000 0.681 43 V HN 0.314 nan 8.190 nan 0.000 0.462 44 F N 1.163 121.110 119.950 -0.006 0.000 2.134 44 F HA -0.227 4.288 4.527 -0.021 0.000 0.299 44 F C 2.433 178.118 175.800 -0.191 0.000 1.097 44 F CA 2.185 60.146 58.000 -0.066 0.000 1.264 44 F CB -0.207 38.813 39.000 0.033 0.000 1.001 44 F HN 0.113 nan 8.300 nan 0.000 0.479 45 Q N -0.656 119.048 119.800 -0.160 0.000 2.167 45 Q HA -0.192 4.135 4.340 -0.020 0.000 0.202 45 Q C 1.816 177.627 176.000 -0.316 0.000 0.970 45 Q CA 1.856 57.477 55.803 -0.303 0.000 0.855 45 Q CB -0.801 27.889 28.738 -0.081 0.000 0.911 45 Q HN 0.646 nan 8.270 nan 0.000 0.438 46 W N 0.353 121.444 121.300 -0.349 0.000 2.388 46 W HA -0.096 4.553 4.660 -0.018 0.000 0.294 46 W C 1.726 177.931 176.519 -0.524 0.000 1.212 46 W CA 2.260 59.420 57.345 -0.309 0.000 1.271 46 W CB -0.599 28.756 29.460 -0.176 0.000 1.126 46 W HN 0.182 nan 8.180 nan 0.000 0.535 47 T N -1.715 112.224 114.554 -1.026 0.000 2.977 47 T HA -0.208 4.130 4.350 -0.020 0.000 0.271 47 T C 1.580 175.530 174.700 -1.251 0.000 1.105 47 T CA 1.837 62.922 62.100 -1.691 0.000 1.116 47 T CB -1.081 67.092 68.868 -1.158 0.000 0.878 47 T HN 0.350 nan 8.240 nan 0.000 0.509 48 T N 0.124 113.981 114.554 -1.161 0.000 3.065 48 T HA 0.085 4.423 4.350 -0.020 0.000 0.252 48 T C 1.158 175.490 174.700 -0.613 0.000 1.099 48 T CA 0.296 61.665 62.100 -1.218 0.000 1.063 48 T CB -0.654 67.226 68.868 -1.646 0.000 0.948 48 T HN 0.600 nan 8.240 nan 0.000 0.506 49 T N -0.616 113.658 114.554 -0.467 0.000 2.788 49 T HA 0.325 4.663 4.350 -0.020 0.000 0.287 49 T C 1.031 175.647 174.700 -0.141 0.000 1.007 49 T CA -0.729 61.227 62.100 -0.239 0.000 1.005 49 T CB 1.438 70.228 68.868 -0.131 0.000 1.012 49 T HN 0.132 nan 8.240 nan 0.000 0.530 50 K N -0.005 120.348 120.400 -0.079 0.000 2.211 50 K HA -0.111 4.197 4.320 -0.020 0.000 0.203 50 K C 1.916 178.498 176.600 -0.030 0.000 1.050 50 K CA 1.252 57.508 56.287 -0.051 0.000 0.945 50 K CB -0.073 32.407 32.500 -0.034 0.000 0.732 50 K HN 0.676 nan 8.250 nan 0.000 0.451 51 E N -0.507 119.699 120.200 0.009 0.000 2.072 51 E HA -0.184 4.154 4.350 -0.020 0.000 0.191 51 E C 1.599 178.224 176.600 0.042 0.000 0.985 51 E CA 1.082 57.528 56.400 0.076 0.000 0.801 51 E CB -0.344 29.478 29.700 0.203 0.000 0.750 51 E HN 0.328 nan 8.360 nan 0.000 0.452 52 Y N 1.485 121.618 120.300 -0.277 0.000 2.200 52 Y HA -0.228 4.309 4.550 -0.021 0.000 0.290 52 Y C 2.433 178.184 175.900 -0.248 0.000 1.137 52 Y CA 1.981 59.766 58.100 -0.525 0.000 1.163 52 Y CB -0.058 37.823 38.460 -0.965 0.000 0.988 52 Y HN 0.049 nan 8.280 nan 0.000 0.518 53 Q N 0.198 119.958 119.800 -0.066 0.000 2.084 53 Q HA -0.250 4.078 4.340 -0.020 0.000 0.202 53 Q C 1.937 177.954 176.000 0.029 0.000 0.978 53 Q CA 2.121 57.923 55.803 -0.002 0.000 0.844 53 Q CB -0.121 28.596 28.738 -0.034 0.000 0.898 53 Q HN 0.634 nan 8.270 nan 0.000 0.426 54 E N 0.284 120.461 120.200 -0.039 0.000 2.058 54 E HA -0.198 4.140 4.350 -0.020 0.000 0.194 54 E C 2.078 178.697 176.600 0.031 0.000 0.997 54 E CA 1.455 57.849 56.400 -0.010 0.000 0.801 54 E CB -0.130 29.564 29.700 -0.009 0.000 0.746 54 E HN 0.388 nan 8.360 nan 0.000 0.450 55 L N 1.088 122.283 121.223 -0.047 0.000 2.191 55 L HA -0.169 4.159 4.340 -0.020 0.000 0.212 55 L C 2.299 179.096 176.870 -0.122 0.000 1.103 55 L CA 0.647 55.441 54.840 -0.076 0.000 0.769 55 L CB -0.380 41.614 42.059 -0.109 0.000 0.908 55 L HN 0.165 nan 8.230 nan 0.000 0.438 56 N N 0.402 118.993 118.700 -0.182 0.000 2.216 56 N HA -0.158 4.570 4.740 -0.020 0.000 0.183 56 N C 1.446 177.003 175.510 0.078 0.000 1.017 56 N CA 1.387 54.343 53.050 -0.157 0.000 0.861 56 N CB -0.076 38.292 38.487 -0.198 0.000 0.986 56 N HN 0.145 nan 8.380 nan 0.000 0.428 57 F N 0.598 120.579 119.950 0.051 0.000 2.797 57 F HA 0.244 4.765 4.527 -0.009 0.000 0.302 57 F C 1.799 177.644 175.800 0.075 0.000 1.130 57 F CA 0.225 58.301 58.000 0.127 0.000 1.387 57 F CB 0.047 39.072 39.000 0.043 0.000 1.107 57 F HN 0.099 nan 8.300 nan 0.000 0.577 58 Q N -0.403 119.502 119.800 0.176 0.000 2.403 58 Q HA 0.077 4.405 4.340 -0.020 0.000 0.203 58 Q C 0.465 176.507 176.000 0.070 0.000 0.932 58 Q CA -0.039 55.826 55.803 0.104 0.000 0.945 58 Q CB 0.191 28.969 28.738 0.066 0.000 1.045 58 Q HN 0.201 nan 8.270 nan 0.000 0.511 59 R N 0.718 121.256 120.500 0.063 0.000 2.538 59 R HA -0.051 4.277 4.340 -0.020 0.000 0.282 59 R C 0.518 176.847 176.300 0.049 0.000 1.009 59 R CA 0.644 56.761 56.100 0.029 0.000 1.063 59 R CB 0.354 30.643 30.300 -0.019 0.000 0.945 59 R HN 0.275 nan 8.270 nan 0.000 0.414 60 E N 1.441 121.659 120.200 0.030 0.000 2.414 60 E HA 0.071 4.409 4.350 -0.020 0.000 0.208 60 E C 0.902 177.517 176.600 0.025 0.000 0.820 60 E CA 0.469 56.890 56.400 0.034 0.000 1.143 60 E CB 0.718 30.435 29.700 0.029 0.000 1.150 60 E HN 0.663 nan 8.360 nan 0.000 0.540 61 A N 0.596 123.422 122.820 0.009 0.000 2.127 61 A HA 0.223 4.531 4.320 -0.020 0.000 0.204 61 A C 0.555 178.132 177.584 -0.011 0.000 1.243 61 A CA -0.165 51.873 52.037 0.001 0.000 0.887 61 A CB 0.429 19.426 19.000 -0.005 0.000 0.933 61 A HN 0.127 nan 8.150 nan 0.000 0.479 62 L N 1.409 122.615 121.223 -0.029 0.000 2.272 62 L HA 0.558 4.886 4.340 -0.020 0.000 0.289 62 L C -0.791 176.037 176.870 -0.071 0.000 1.032 62 L CA 0.318 55.122 54.840 -0.060 0.000 0.810 62 L CB 1.462 43.467 42.059 -0.090 0.000 1.205 62 L HN 0.038 nan 8.230 nan 0.000 0.422 63 T N 4.710 119.230 114.554 -0.058 0.000 2.795 63 T HA 0.631 4.969 4.350 -0.020 0.000 0.282 63 T C -0.701 173.927 174.700 -0.120 0.000 0.980 63 T CA -0.344 61.725 62.100 -0.051 0.000 1.012 63 T CB 1.246 70.141 68.868 0.046 0.000 0.936 63 T HN 0.356 nan 8.240 nan 0.000 0.457 64 V N 4.767 124.575 119.914 -0.177 0.000 2.483 64 V HA 0.415 4.523 4.120 -0.020 0.000 0.297 64 V C -0.272 175.727 176.094 -0.158 0.000 1.027 64 V CA -1.209 60.955 62.300 -0.227 0.000 0.855 64 V CB 1.384 32.966 31.823 -0.400 0.000 0.995 64 V HN 0.977 nan 8.190 nan 0.000 0.424 65 N N 2.876 121.477 118.700 -0.165 0.000 2.648 65 N HA -0.107 4.621 4.740 -0.020 0.000 0.265 65 N C -2.314 173.092 175.510 -0.173 0.000 1.100 65 N CA 0.368 53.317 53.050 -0.169 0.000 0.715 65 N CB -0.825 37.617 38.487 -0.075 0.000 0.881 65 N HN 0.524 nan 8.380 nan 0.000 0.548 66 P HA 0.187 nan 4.420 nan 0.000 0.269 66 P C -0.334 176.982 177.300 0.026 0.000 1.215 66 P CA -0.153 62.982 63.100 0.060 0.000 0.780 66 P CB 0.799 32.574 31.700 0.125 0.000 0.898 67 A N 3.072 126.042 122.820 0.250 0.000 3.154 67 A HA 0.419 4.727 4.320 -0.020 0.000 0.310 67 A C 0.246 177.981 177.584 0.251 0.000 1.093 67 A CA -0.262 51.903 52.037 0.214 0.000 1.006 67 A CB -0.495 18.616 19.000 0.185 0.000 1.084 67 A HN 0.608 nan 8.150 nan 0.000 0.549 68 K N -1.583 118.901 120.400 0.140 0.000 2.642 68 K HA 0.822 5.130 4.320 -0.020 0.000 0.290 68 K C -0.572 176.009 176.600 -0.031 0.000 1.006 68 K CA -0.520 55.823 56.287 0.093 0.000 0.869 68 K CB 1.093 33.605 32.500 0.020 0.000 1.499 68 K HN 0.458 nan 8.250 nan 0.000 0.403 69 A N 0.133 122.900 122.820 -0.089 0.000 2.548 69 A HA 0.815 5.123 4.320 -0.020 0.000 0.262 69 A C -0.610 176.986 177.584 0.020 0.000 1.271 69 A CA -0.402 51.559 52.037 -0.126 0.000 0.839 69 A CB 0.583 19.413 19.000 -0.283 0.000 1.381 69 A HN 1.145 nan 8.150 nan 0.000 0.468 70 C N -1.595 117.708 119.300 0.004 0.000 2.358 70 C HA 0.575 5.023 4.460 -0.020 0.000 0.354 70 C C 1.413 176.412 174.990 0.016 0.000 1.183 70 C CA -0.387 58.647 59.018 0.026 0.000 2.150 70 C CB 0.676 28.449 27.740 0.055 0.000 2.361 70 C HN 0.923 nan 8.230 nan 0.000 0.535 71 Q N 1.778 121.572 119.800 -0.011 0.000 2.082 71 Q HA -0.177 4.151 4.340 -0.020 0.000 0.211 71 Q C -0.308 175.666 176.000 -0.042 0.000 1.002 71 Q CA 2.749 58.540 55.803 -0.020 0.000 0.868 71 Q CB -1.287 27.421 28.738 -0.050 0.000 0.931 71 Q HN 0.762 nan 8.270 nan 0.000 0.414 72 P HA -0.169 nan 4.420 nan 0.000 0.221 72 P C 1.468 178.435 177.300 -0.556 0.000 1.145 72 P CA 0.932 63.866 63.100 -0.277 0.000 0.795 72 P CB -0.097 31.476 31.700 -0.211 0.000 0.775 73 L N 0.680 121.558 121.223 -0.575 0.000 2.012 73 L HA -0.062 4.266 4.340 -0.020 0.000 0.210 73 L C 2.582 179.607 176.870 0.257 0.000 1.073 73 L CA 2.531 57.176 54.840 -0.324 0.000 0.748 73 L CB -1.608 40.408 42.059 -0.070 0.000 0.891 73 L HN -0.030 nan 8.230 nan 0.000 0.431 74 G N -1.208 107.828 108.800 0.395 0.000 2.421 74 G HA2 -0.277 3.671 3.960 -0.020 0.000 0.216 74 G HA3 -0.277 3.671 3.960 -0.020 0.000 0.216 74 G C 1.616 176.737 174.900 0.368 0.000 1.171 74 G CA 0.813 46.326 45.100 0.688 0.000 0.775 74 G HN 0.645 nan 8.290 nan 0.000 0.543 75 A N -0.025 122.879 122.820 0.141 0.000 1.978 75 A HA 0.048 4.356 4.320 -0.020 0.000 0.220 75 A C 2.580 180.171 177.584 0.011 0.000 1.170 75 A CA 1.922 53.965 52.037 0.010 0.000 0.636 75 A CB -0.472 18.522 19.000 -0.011 0.000 0.810 75 A HN 0.287 nan 8.150 nan 0.000 0.448 76 V N -0.696 119.268 119.914 0.083 0.000 2.323 76 V HA -0.177 3.931 4.120 -0.020 0.000 0.244 76 V C 2.413 178.566 176.094 0.099 0.000 1.041 76 V CA 1.727 64.108 62.300 0.135 0.000 1.025 76 V CB -0.701 31.268 31.823 0.244 0.000 0.656 76 V HN 0.570 nan 8.190 nan 0.000 0.451 77 L N -0.182 121.118 121.223 0.129 0.000 2.131 77 L HA -0.162 4.166 4.340 -0.020 0.000 0.210 77 L C 2.400 179.270 176.870 -0.001 0.000 1.092 77 L CA 2.040 56.836 54.840 -0.072 0.000 0.759 77 L CB -0.756 41.198 42.059 -0.174 0.000 0.903 77 L HN 0.476 nan 8.230 nan 0.000 0.435 78 C N -0.817 118.390 119.300 -0.155 0.000 2.436 78 C HA -0.096 4.352 4.460 -0.020 0.000 0.277 78 C C 3.021 178.003 174.990 -0.014 0.000 1.241 78 C CA 0.900 59.619 59.018 -0.498 0.000 1.721 78 C CB -1.273 25.839 27.740 -1.047 0.000 2.043 78 C HN 0.685 nan 8.230 nan 0.000 0.472 79 A N 0.375 123.208 122.820 0.021 0.000 1.908 79 A HA -0.112 4.196 4.320 -0.020 0.000 0.218 79 A C 2.148 179.848 177.584 0.193 0.000 1.181 79 A CA 1.908 54.031 52.037 0.144 0.000 0.627 79 A CB -0.848 18.185 19.000 0.055 0.000 0.818 79 A HN 0.706 nan 8.150 nan 0.000 0.445 80 L N -0.609 120.656 121.223 0.068 0.000 2.261 80 L HA -0.154 4.174 4.340 -0.020 0.000 0.216 80 L C 2.503 179.343 176.870 -0.051 0.000 1.114 80 L CA 0.781 55.625 54.840 0.007 0.000 0.777 80 L CB -0.534 41.464 42.059 -0.102 0.000 0.910 80 L HN 0.515 nan 8.230 nan 0.000 0.440 81 G N -0.896 107.850 108.800 -0.090 0.000 2.744 81 G HA2 -0.046 3.902 3.960 -0.020 0.000 0.211 81 G HA3 -0.046 3.902 3.960 -0.020 0.000 0.211 81 G C 0.297 174.922 174.900 -0.459 0.000 1.143 81 G CA -0.178 44.740 45.100 -0.304 0.000 0.788 81 G HN 0.100 nan 8.290 nan 0.000 0.534 82 F N -0.115 119.802 119.950 -0.055 0.000 2.458 82 F HA 0.373 4.886 4.527 -0.023 0.000 0.330 82 F C 0.581 176.339 175.800 -0.071 0.000 1.082 82 F CA -1.293 56.670 58.000 -0.061 0.000 0.995 82 F CB 1.470 40.429 39.000 -0.068 0.000 1.170 82 F HN -0.100 nan 8.300 nan 0.000 0.478 83 E N 2.913 123.156 120.200 0.070 0.000 2.415 83 E HA -0.000 4.338 4.350 -0.020 0.000 0.260 83 E C -0.278 176.275 176.600 -0.077 0.000 1.016 83 E CA -0.005 56.385 56.400 -0.016 0.000 0.924 83 E CB 0.206 29.881 29.700 -0.041 0.000 0.961 83 E HN 0.548 nan 8.360 nan 0.000 0.459 84 K N 2.345 122.646 120.400 -0.164 0.000 3.278 84 K HA -0.171 4.137 4.320 -0.020 0.000 0.270 84 K C -0.971 175.342 176.600 -0.479 0.000 0.955 84 K CA 0.826 56.771 56.287 -0.570 0.000 0.723 84 K CB -1.353 30.847 32.500 -0.500 0.000 1.382 84 K HN 0.453 nan 8.250 nan 0.000 0.461 85 T N 1.039 115.511 114.554 -0.137 0.000 2.797 85 T HA 0.394 4.732 4.350 -0.020 0.000 0.279 85 T C -0.041 174.778 174.700 0.199 0.000 0.991 85 T CA -0.787 61.324 62.100 0.020 0.000 0.979 85 T CB 1.215 70.131 68.868 0.079 0.000 0.943 85 T HN 0.056 nan 8.240 nan 0.000 0.444 86 M N 5.582 125.316 119.600 0.223 0.000 2.084 86 M HA 0.322 4.790 4.480 -0.020 0.000 0.351 86 M C -2.334 174.094 176.300 0.213 0.000 1.240 86 M CA -3.438 52.031 55.300 0.283 0.000 1.083 86 M CB 0.849 33.642 32.600 0.321 0.000 1.593 86 M HN 0.247 nan 8.290 nan 0.000 0.463 87 P HA 0.057 nan 4.420 nan 0.000 0.268 87 P C -1.605 175.852 177.300 0.261 0.000 1.204 87 P CA 0.276 63.486 63.100 0.184 0.000 0.768 87 P CB 0.218 32.013 31.700 0.157 0.000 0.842 88 Y N 2.461 122.824 120.300 0.104 0.000 2.396 88 Y HA 0.421 4.958 4.550 -0.022 0.000 0.332 88 Y C -1.388 174.591 175.900 0.131 0.000 1.034 88 Y CA -0.981 57.191 58.100 0.121 0.000 1.057 88 Y CB 1.769 40.300 38.460 0.117 0.000 1.220 88 Y HN 0.038 nan 8.280 nan 0.000 0.440 89 V N 5.841 125.920 119.914 0.275 0.000 2.325 89 V HA 0.138 4.246 4.120 -0.020 0.000 0.280 89 V C -0.459 175.776 176.094 0.235 0.000 1.016 89 V CA -0.688 61.788 62.300 0.293 0.000 0.818 89 V CB 0.669 32.679 31.823 0.311 0.000 1.019 89 V HN 0.816 nan 8.190 nan 0.000 0.434 90 H N 3.906 123.152 119.070 0.294 0.000 3.091 90 H HA 0.519 5.062 4.556 -0.022 0.000 0.289 90 H C 0.642 176.058 175.328 0.147 0.000 0.995 90 H CA 1.963 58.162 56.048 0.251 0.000 1.461 90 H CB 0.256 30.170 29.762 0.254 0.000 1.510 90 H HN 1.000 nan 8.280 nan 0.000 0.546 91 G N 2.303 110.972 108.800 -0.220 0.000 2.292 91 G HA2 -0.091 3.857 3.960 -0.020 0.000 0.194 91 G HA3 -0.091 3.857 3.960 -0.020 0.000 0.194 91 G C -0.872 173.967 174.900 -0.102 0.000 1.329 91 G CA -0.386 44.638 45.100 -0.128 0.000 1.100 91 G HN 0.628 nan 8.290 nan 0.000 0.470 92 S N 0.986 116.659 115.700 -0.044 0.000 2.562 92 S HA 0.310 4.768 4.470 -0.020 0.000 0.281 92 S C 1.661 176.205 174.600 -0.092 0.000 1.333 92 S CA 0.659 58.822 58.200 -0.061 0.000 1.052 92 S CB 1.373 64.548 63.200 -0.041 0.000 0.884 92 S HN 0.760 nan 8.310 nan 0.000 0.506 93 Q N 2.692 122.422 119.800 -0.116 0.000 2.311 93 Q HA 0.033 4.361 4.340 -0.020 0.000 0.203 93 Q C 1.925 177.799 176.000 -0.209 0.000 0.954 93 Q CA 1.089 56.807 55.803 -0.143 0.000 0.885 93 Q CB -0.508 28.156 28.738 -0.122 0.000 0.963 93 Q HN 0.763 nan 8.270 nan 0.000 0.471 94 G N 1.223 109.881 108.800 -0.237 0.000 2.442 94 G HA2 -0.268 3.680 3.960 -0.020 0.000 0.219 94 G HA3 -0.268 3.680 3.960 -0.020 0.000 0.219 94 G C 1.404 176.009 174.900 -0.491 0.000 1.141 94 G CA 0.972 45.844 45.100 -0.381 0.000 0.763 94 G HN 0.476 nan 8.290 nan 0.000 0.554 95 C N -0.043 119.029 119.300 -0.381 0.000 2.393 95 C HA -0.064 4.384 4.460 -0.020 0.000 0.276 95 C C 3.049 177.377 174.990 -1.104 0.000 1.215 95 C CA 0.883 59.516 59.018 -0.642 0.000 1.743 95 C CB -1.059 26.438 27.740 -0.404 0.000 2.044 95 C HN 0.295 nan 8.230 nan 0.000 0.464 96 V N 1.368 120.939 119.914 -0.572 0.000 2.490 96 V HA -0.195 3.913 4.120 -0.020 0.000 0.250 96 V C 2.658 178.636 176.094 -0.193 0.000 1.061 96 V CA 2.078 64.214 62.300 -0.274 0.000 1.064 96 V CB -1.229 30.560 31.823 -0.057 0.000 0.670 96 V HN 0.627 nan 8.190 nan 0.000 0.461 97 A N -1.499 121.174 122.820 -0.245 0.000 1.969 97 A HA -0.187 4.121 4.320 -0.020 0.000 0.218 97 A C 2.096 179.655 177.584 -0.042 0.000 1.169 97 A CA 1.500 53.441 52.037 -0.160 0.000 0.635 97 A CB -0.615 18.231 19.000 -0.257 0.000 0.810 97 A HN 0.633 nan 8.150 nan 0.000 0.445 98 Y N -1.995 118.169 120.300 -0.226 0.000 2.286 98 Y HA -0.143 4.399 4.550 -0.013 0.000 0.293 98 Y C 2.068 177.963 175.900 -0.009 0.000 1.124 98 Y CA 0.542 58.545 58.100 -0.161 0.000 1.178 98 Y CB -0.104 38.193 38.460 -0.272 0.000 1.010 98 Y HN 0.351 nan 8.280 nan 0.000 0.536 99 F N -0.191 119.891 119.950 0.221 0.000 2.259 99 F HA -0.091 4.410 4.527 -0.043 0.000 0.298 99 F C 2.207 178.172 175.800 0.274 0.000 1.088 99 F CA 0.628 58.730 58.000 0.171 0.000 1.358 99 F CB -0.837 38.276 39.000 0.189 0.000 1.040 99 F HN -0.084 nan 8.300 nan 0.000 0.505 100 R N -0.030 120.711 120.500 0.401 0.000 2.062 100 R HA -0.069 4.259 4.340 -0.020 0.000 0.229 100 R C 2.339 178.830 176.300 0.319 0.000 1.128 100 R CA 1.499 57.808 56.100 0.348 0.000 0.960 100 R CB -0.858 29.562 30.300 0.200 0.000 0.855 100 R HN 0.192 nan 8.270 nan 0.000 0.432 101 S N 0.477 116.324 115.700 0.246 0.000 2.370 101 S HA -0.186 4.272 4.470 -0.020 0.000 0.226 101 S C 1.680 176.410 174.600 0.217 0.000 1.033 101 S CA 1.235 59.547 58.200 0.187 0.000 1.011 101 S CB -0.416 62.884 63.200 0.166 0.000 0.852 101 S HN 0.323 nan 8.310 nan 0.000 0.457 102 Y N 0.945 121.334 120.300 0.148 0.000 2.145 102 Y HA -0.115 4.440 4.550 0.007 0.000 0.286 102 Y C 1.848 177.966 175.900 0.363 0.000 1.145 102 Y CA 1.168 59.376 58.100 0.179 0.000 1.148 102 Y CB -0.413 38.121 38.460 0.124 0.000 0.981 102 Y HN 0.192 nan 8.280 nan 0.000 0.507 103 F N 0.073 120.352 119.950 0.548 0.000 2.293 103 F HA -0.139 4.384 4.527 -0.006 0.000 0.297 103 F C 2.168 178.225 175.800 0.428 0.000 1.089 103 F CA 0.799 59.131 58.000 0.554 0.000 1.377 103 F CB -0.884 38.449 39.000 0.555 0.000 1.051 103 F HN 0.089 nan 8.300 nan 0.000 0.511 104 N N 0.471 119.435 118.700 0.440 0.000 2.069 104 N HA -0.156 4.572 4.740 -0.020 0.000 0.191 104 N C 2.002 177.582 175.510 0.116 0.000 1.031 104 N CA 1.189 54.380 53.050 0.235 0.000 0.852 104 N CB -0.368 38.195 38.487 0.125 0.000 1.018 104 N HN 0.278 nan 8.380 nan 0.000 0.423 105 R N -0.413 120.087 120.500 0.000 0.000 2.115 105 R HA -0.104 4.224 4.340 -0.020 0.000 0.230 105 R C 1.986 178.292 176.300 0.010 0.000 1.111 105 R CA 0.973 56.959 56.100 -0.190 0.000 0.976 105 R CB -0.395 29.464 30.300 -0.734 0.000 0.870 105 R HN 0.432 nan 8.270 nan 0.000 0.445 106 H N -0.098 119.061 119.070 0.149 0.000 2.333 106 H HA -0.045 4.501 4.556 -0.016 0.000 0.302 106 H C 1.350 176.467 175.328 -0.351 0.000 1.075 106 H CA 1.689 57.702 56.048 -0.058 0.000 1.348 106 H CB -0.065 29.613 29.762 -0.141 0.000 1.393 106 H HN 0.072 nan 8.280 nan 0.000 0.509 107 F N 0.003 119.859 119.950 -0.156 0.000 2.743 107 F HA 0.209 4.723 4.527 -0.022 0.000 0.297 107 F C 0.715 176.171 175.800 -0.574 0.000 1.131 107 F CA 0.259 57.916 58.000 -0.572 0.000 1.426 107 F CB 0.250 39.153 39.000 -0.161 0.000 1.116 107 F HN -0.055 nan 8.300 nan 0.000 0.583 108 R N 1.553 121.973 120.500 -0.133 0.000 3.251 108 R HA -0.173 4.155 4.340 -0.020 0.000 0.249 108 R C -0.905 175.418 176.300 0.038 0.000 0.949 108 R CA 0.422 56.480 56.100 -0.070 0.000 0.645 108 R CB -1.728 28.492 30.300 -0.133 0.000 1.065 108 R HN 0.277 nan 8.270 nan 0.000 0.452 109 E N -0.763 119.490 120.200 0.087 0.000 2.446 109 E HA 0.379 4.717 4.350 -0.020 0.000 0.276 109 E C -2.627 174.029 176.600 0.093 0.000 0.969 109 E CA -2.265 54.192 56.400 0.095 0.000 0.800 109 E CB 1.746 31.497 29.700 0.084 0.000 1.341 109 E HN -0.154 nan 8.360 nan 0.000 0.460 110 P HA 0.119 nan 4.420 nan 0.000 0.271 110 P C -0.793 176.567 177.300 0.101 0.000 1.216 110 P CA -0.121 63.035 63.100 0.092 0.000 0.771 110 P CB 0.492 32.294 31.700 0.170 0.000 0.864 111 V N 3.481 123.460 119.914 0.108 0.000 2.380 111 V HA 0.211 4.319 4.120 -0.020 0.000 0.286 111 V C -0.105 176.051 176.094 0.103 0.000 1.015 111 V CA -0.313 62.060 62.300 0.121 0.000 0.834 111 V CB 1.481 33.451 31.823 0.245 0.000 1.009 111 V HN 0.445 nan 8.190 nan 0.000 0.428 112 S N 3.539 119.278 115.700 0.063 0.000 2.499 112 S HA 0.682 5.140 4.470 -0.020 0.000 0.279 112 S C -0.409 174.218 174.600 0.044 0.000 1.219 112 S CA -0.440 57.768 58.200 0.013 0.000 1.062 112 S CB 1.225 64.392 63.200 -0.054 0.000 0.978 112 S HN 0.940 nan 8.310 nan 0.000 0.489 113 C N 3.799 123.115 119.300 0.028 0.000 3.279 113 C HA 0.645 5.093 4.460 -0.020 0.000 0.386 113 C C -0.961 174.044 174.990 0.025 0.000 1.081 113 C CA -0.539 58.531 59.018 0.086 0.000 1.192 113 C CB -0.032 27.823 27.740 0.191 0.000 1.552 113 C HN 0.878 nan 8.230 nan 0.000 0.559 114 V N 2.531 122.455 119.914 0.017 0.000 3.113 114 V HA 0.983 5.091 4.120 -0.020 0.000 0.316 114 V C -0.217 175.769 176.094 -0.180 0.000 1.125 114 V CA -0.253 61.998 62.300 -0.082 0.000 1.026 114 V CB 1.695 33.462 31.823 -0.094 0.000 1.080 114 V HN 1.140 nan 8.190 nan 0.000 0.444 115 S N -0.165 115.387 115.700 -0.247 0.000 2.599 115 S HA 0.578 5.036 4.470 -0.020 0.000 0.294 115 S C -0.398 173.968 174.600 -0.390 0.000 1.094 115 S CA 0.022 58.043 58.200 -0.297 0.000 0.931 115 S CB 1.788 64.894 63.200 -0.157 0.000 1.093 115 S HN 1.117 nan 8.310 nan 0.000 0.488 116 D N 0.652 120.829 120.400 -0.372 0.000 2.427 116 D HA 0.190 4.818 4.640 -0.020 0.000 0.224 116 D C -0.043 176.182 176.300 -0.125 0.000 1.157 116 D CA -0.218 53.655 54.000 -0.212 0.000 0.828 116 D CB -0.462 40.306 40.800 -0.053 0.000 0.974 116 D HN 0.367 nan 8.370 nan 0.000 0.498 117 S N -0.135 115.488 115.700 -0.129 0.000 3.524 117 S HA -0.258 4.199 4.470 -0.020 0.000 0.377 117 S C 0.246 174.800 174.600 -0.076 0.000 0.949 117 S CA 0.151 58.295 58.200 -0.093 0.000 1.264 117 S CB -1.878 61.281 63.200 -0.070 0.000 0.918 117 S HN 0.530 nan 8.310 nan 0.000 0.517 118 M N 2.156 121.700 119.600 -0.094 0.000 2.184 118 M HA 0.157 4.625 4.480 -0.020 0.000 0.351 118 M C 1.340 177.616 176.300 -0.040 0.000 1.395 118 M CA 0.175 55.433 55.300 -0.069 0.000 1.117 118 M CB 0.531 33.071 32.600 -0.100 0.000 1.708 118 M HN 0.622 nan 8.290 nan 0.000 0.468 119 T N -0.863 113.679 114.554 -0.019 0.000 2.920 119 T HA 0.294 4.632 4.350 -0.020 0.000 0.292 119 T C 0.898 175.603 174.700 0.008 0.000 1.093 119 T CA -0.659 61.436 62.100 -0.008 0.000 0.944 119 T CB 0.590 69.456 68.868 -0.003 0.000 1.605 119 T HN 0.667 nan 8.240 nan 0.000 0.590 120 E N 0.463 120.671 120.200 0.013 0.000 2.150 120 E HA -0.116 4.222 4.350 -0.020 0.000 0.193 120 E C 1.780 178.406 176.600 0.042 0.000 0.985 120 E CA 0.966 57.378 56.400 0.020 0.000 0.814 120 E CB -0.109 29.602 29.700 0.017 0.000 0.752 120 E HN 0.544 nan 8.360 nan 0.000 0.466 121 D N 0.984 121.424 120.400 0.066 0.000 2.123 121 D HA -0.161 4.467 4.640 -0.020 0.000 0.196 121 D C 1.944 178.338 176.300 0.157 0.000 0.992 121 D CA 1.268 55.346 54.000 0.131 0.000 0.833 121 D CB -0.132 40.736 40.800 0.112 0.000 0.954 121 D HN 0.148 nan 8.370 nan 0.000 0.455 122 A N 1.250 124.129 122.820 0.098 0.000 1.972 122 A HA -0.036 4.272 4.320 -0.020 0.000 0.219 122 A C 2.351 179.984 177.584 0.081 0.000 1.169 122 A CA 1.895 53.993 52.037 0.101 0.000 0.635 122 A CB -0.526 18.512 19.000 0.063 0.000 0.810 122 A HN 0.238 nan 8.150 nan 0.000 0.446 123 A N -0.115 122.729 122.820 0.041 0.000 1.940 123 A HA -0.036 4.272 4.320 -0.020 0.000 0.219 123 A C 2.187 179.735 177.584 -0.060 0.000 1.176 123 A CA 2.239 54.281 52.037 0.007 0.000 0.631 123 A CB -0.941 18.056 19.000 -0.004 0.000 0.814 123 A HN 1.110 nan 8.150 nan 0.000 0.446 124 V N -6.092 113.738 119.914 -0.140 0.000 3.174 124 V HA 0.279 4.387 4.120 -0.020 0.000 0.254 124 V C 1.433 177.111 176.094 -0.694 0.000 1.120 124 V CA 0.808 62.855 62.300 -0.421 0.000 1.114 124 V CB -0.703 30.789 31.823 -0.552 0.000 0.756 124 V HN 0.357 nan 8.190 nan 0.000 0.467 125 F N 1.595 121.568 119.950 0.038 0.000 2.775 125 F HA 0.725 5.240 4.527 -0.019 0.000 0.313 125 F C 1.298 177.129 175.800 0.053 0.000 1.121 125 F CA 0.121 58.142 58.000 0.035 0.000 1.206 125 F CB 0.746 39.753 39.000 0.012 0.000 1.052 125 F HN 0.403 nan 8.300 nan 0.000 0.524 126 G N 0.461 109.372 108.800 0.185 0.000 2.755 126 G HA2 -0.067 3.881 3.960 -0.020 0.000 0.686 126 G HA3 -0.067 3.881 3.960 -0.020 0.000 0.686 126 G C 0.696 175.721 174.900 0.209 0.000 1.427 126 G CA -0.483 44.769 45.100 0.253 0.000 0.873 126 G HN 0.545 nan 8.290 nan 0.000 0.580 127 G N -0.366 108.644 108.800 0.351 0.000 3.314 127 G HA2 0.332 4.280 3.960 -0.020 0.000 0.238 127 G HA3 0.332 4.280 3.960 -0.020 0.000 0.238 127 G C 1.189 176.137 174.900 0.080 0.000 1.184 127 G CA 1.278 46.532 45.100 0.257 0.000 0.806 127 G HN 0.965 nan 8.290 nan 0.000 0.536 128 Q N 0.594 120.084 119.800 -0.517 0.000 2.096 128 Q HA -0.230 4.097 4.340 -0.020 0.000 0.208 128 Q C 2.336 178.042 176.000 -0.490 0.000 0.993 128 Q CA 2.105 57.239 55.803 -1.116 0.000 0.862 128 Q CB -0.223 27.836 28.738 -1.132 0.000 0.915 128 Q HN 0.445 nan 8.270 nan 0.000 0.416 129 Q N -0.357 119.269 119.800 -0.290 0.000 2.230 129 Q HA -0.028 4.300 4.340 -0.020 0.000 0.202 129 Q C 1.213 177.114 176.000 -0.165 0.000 0.963 129 Q CA 1.684 57.345 55.803 -0.236 0.000 0.866 129 Q CB -0.084 28.565 28.738 -0.147 0.000 0.931 129 Q HN 0.596 nan 8.270 nan 0.000 0.452 130 N N -1.019 117.641 118.700 -0.066 0.000 2.270 130 N HA -0.101 4.627 4.740 -0.020 0.000 0.181 130 N C 1.213 176.786 175.510 0.105 0.000 1.016 130 N CA 1.265 54.321 53.050 0.011 0.000 0.870 130 N CB -0.123 38.370 38.487 0.010 0.000 0.979 130 N HN 0.212 nan 8.380 nan 0.000 0.431 131 M N 1.106 120.790 119.600 0.141 0.000 2.099 131 M HA -0.014 4.454 4.480 -0.020 0.000 0.262 131 M C 1.470 177.754 176.300 -0.027 0.000 1.067 131 M CA 1.601 57.010 55.300 0.181 0.000 1.124 131 M CB -0.005 32.675 32.600 0.133 0.000 1.353 131 M HN -0.084 nan 8.290 nan 0.000 0.410 132 K N -0.087 120.153 120.400 -0.266 0.000 2.009 132 K HA -0.175 4.133 4.320 -0.020 0.000 0.210 132 K C 1.747 178.071 176.600 -0.459 0.000 1.049 132 K CA 1.758 57.670 56.287 -0.625 0.000 0.929 132 K CB -0.433 31.319 32.500 -1.247 0.000 0.714 132 K HN 0.373 nan 8.250 nan 0.000 0.440 133 D N -0.134 120.101 120.400 -0.274 0.000 2.097 133 D HA -0.092 4.536 4.640 -0.020 0.000 0.197 133 D C 1.995 178.350 176.300 0.091 0.000 0.984 133 D CA 1.313 55.309 54.000 -0.007 0.000 0.826 133 D CB -0.562 40.244 40.800 0.010 0.000 0.973 133 D HN 0.339 nan 8.370 nan 0.000 0.460 134 G N 1.344 110.217 108.800 0.123 0.000 2.491 134 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.218 134 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.218 134 G C 1.803 176.940 174.900 0.396 0.000 1.180 134 G CA 0.700 45.956 45.100 0.259 0.000 0.774 134 G HN 0.265 nan 8.290 nan 0.000 0.562 135 L N -0.027 121.383 121.223 0.311 0.000 2.083 135 L HA -0.088 4.240 4.340 -0.020 0.000 0.209 135 L C 2.956 179.892 176.870 0.111 0.000 1.083 135 L CA 1.482 56.426 54.840 0.174 0.000 0.752 135 L CB -0.474 41.590 42.059 0.008 0.000 0.899 135 L HN 0.341 nan 8.230 nan 0.000 0.433 136 Q N 0.283 120.158 119.800 0.125 0.000 2.046 136 Q HA -0.190 4.138 4.340 -0.020 0.000 0.200 136 Q C 2.018 178.060 176.000 0.070 0.000 0.975 136 Q CA 1.481 57.347 55.803 0.104 0.000 0.836 136 Q CB 0.110 28.991 28.738 0.239 0.000 0.896 136 Q HN 0.508 nan 8.270 nan 0.000 0.428 137 N N 0.307 119.071 118.700 0.107 0.000 2.142 137 N HA -0.157 4.571 4.740 -0.020 0.000 0.186 137 N C 1.972 177.541 175.510 0.099 0.000 1.023 137 N CA 1.220 54.319 53.050 0.081 0.000 0.852 137 N CB -0.758 37.784 38.487 0.092 0.000 0.998 137 N HN 0.338 nan 8.380 nan 0.000 0.424 138 C N 2.055 121.469 119.300 0.190 0.000 2.432 138 C HA -0.041 4.407 4.460 -0.020 0.000 0.277 138 C C 2.681 177.804 174.990 0.221 0.000 1.249 138 C CA 0.815 60.013 59.018 0.300 0.000 1.725 138 C CB -0.803 27.170 27.740 0.388 0.000 2.028 138 C HN 0.316 nan 8.230 nan 0.000 0.477 139 K N 0.933 121.377 120.400 0.074 0.000 2.032 139 K HA -0.129 4.179 4.320 -0.020 0.000 0.209 139 K C 2.079 178.658 176.600 -0.035 0.000 1.048 139 K CA 2.175 58.415 56.287 -0.079 0.000 0.927 139 K CB -0.644 31.632 32.500 -0.373 0.000 0.712 139 K HN 0.574 nan 8.250 nan 0.000 0.441 140 A N -0.228 122.569 122.820 -0.037 0.000 1.970 140 A HA -0.031 4.277 4.320 -0.020 0.000 0.216 140 A C 2.125 179.664 177.584 -0.075 0.000 1.170 140 A CA 1.653 53.662 52.037 -0.047 0.000 0.645 140 A CB -0.394 18.578 19.000 -0.048 0.000 0.816 140 A HN 0.402 nan 8.150 nan 0.000 0.447 141 T N -1.872 112.598 114.554 -0.140 0.000 2.937 141 T HA 0.032 4.370 4.350 -0.020 0.000 0.260 141 T C 1.073 175.442 174.700 -0.551 0.000 1.051 141 T CA 1.135 62.995 62.100 -0.400 0.000 1.141 141 T CB -0.264 68.245 68.868 -0.598 0.000 0.879 141 T HN 0.597 nan 8.240 nan 0.000 0.459 142 Y N 0.196 120.571 120.300 0.125 0.000 2.481 142 Y HA 0.389 4.928 4.550 -0.018 0.000 0.247 142 Y C 0.394 176.459 175.900 0.274 0.000 1.151 142 Y CA -0.815 57.396 58.100 0.185 0.000 1.238 142 Y CB 0.371 38.956 38.460 0.209 0.000 1.179 142 Y HN -0.120 nan 8.280 nan 0.000 0.524 143 K N 1.036 121.590 120.400 0.256 0.000 3.490 143 K HA -0.183 4.125 4.320 -0.020 0.000 0.273 143 K C -2.924 173.795 176.600 0.198 0.000 0.916 143 K CA 0.225 56.630 56.287 0.196 0.000 0.718 143 K CB -1.150 31.443 32.500 0.156 0.000 1.477 143 K HN 0.294 nan 8.250 nan 0.000 0.452 144 P HA 0.177 nan 4.420 nan 0.000 0.284 144 P C -0.295 177.107 177.300 0.170 0.000 1.253 144 P CA -0.377 62.750 63.100 0.046 0.000 0.800 144 P CB 1.210 33.024 31.700 0.190 0.000 0.961 145 D N 1.063 121.443 120.400 -0.032 0.000 2.317 145 D HA 0.064 4.692 4.640 -0.020 0.000 0.211 145 D C 0.784 176.963 176.300 -0.201 0.000 0.966 145 D CA 1.377 55.375 54.000 -0.004 0.000 0.876 145 D CB 0.208 40.960 40.800 -0.079 0.000 0.927 145 D HN 0.356 nan 8.370 nan 0.000 0.519 146 M N 0.023 119.512 119.600 -0.184 0.000 2.520 146 M HA 0.393 4.861 4.480 -0.020 0.000 0.283 146 M C -1.944 174.299 176.300 -0.096 0.000 1.237 146 M CA -0.590 54.505 55.300 -0.341 0.000 0.885 146 M CB 2.724 35.195 32.600 -0.215 0.000 1.727 146 M HN -0.334 nan 8.290 nan 0.000 0.468 147 I N 2.370 122.866 120.570 -0.124 0.000 2.478 147 I HA 0.522 4.680 4.170 -0.020 0.000 0.287 147 I C -0.672 175.379 176.117 -0.111 0.000 1.042 147 I CA -0.638 60.682 61.300 0.033 0.000 1.067 147 I CB 2.092 40.197 38.000 0.175 0.000 1.233 147 I HN 0.758 nan 8.210 nan 0.000 0.431 148 A N 6.972 129.756 122.820 -0.060 0.000 2.256 148 A HA 0.687 4.995 4.320 -0.020 0.000 0.317 148 A C -0.553 177.021 177.584 -0.017 0.000 1.318 148 A CA -0.452 51.514 52.037 -0.118 0.000 0.894 148 A CB 0.698 19.610 19.000 -0.146 0.000 1.165 148 A HN 0.429 nan 8.150 nan 0.000 0.525 149 V N 3.327 123.209 119.914 -0.054 0.000 2.465 149 V HA 0.543 4.651 4.120 -0.020 0.000 0.279 149 V C 0.614 176.741 176.094 0.056 0.000 1.045 149 V CA 0.296 62.613 62.300 0.028 0.000 0.938 149 V CB 0.983 32.745 31.823 -0.102 0.000 0.986 149 V HN 1.096 nan 8.190 nan 0.000 0.467 150 S N 3.037 118.811 115.700 0.123 0.000 2.851 150 S HA 0.899 5.357 4.470 -0.020 0.000 0.317 150 S C -0.314 174.366 174.600 0.133 0.000 1.144 150 S CA -0.466 57.781 58.200 0.078 0.000 0.862 150 S CB 2.239 65.472 63.200 0.056 0.000 1.259 150 S HN 0.840 nan 8.310 nan 0.000 0.564 151 T N -1.230 113.387 114.554 0.106 0.000 2.896 151 T HA 0.762 5.100 4.350 -0.020 0.000 0.297 151 T C -0.142 174.647 174.700 0.148 0.000 1.108 151 T CA -0.489 61.702 62.100 0.152 0.000 1.004 151 T CB 1.181 70.120 68.868 0.118 0.000 1.159 151 T HN 1.046 nan 8.240 nan 0.000 0.499 152 T N -1.729 112.928 114.554 0.171 0.000 2.936 152 T HA 0.354 4.692 4.350 -0.020 0.000 0.282 152 T C 1.741 176.526 174.700 0.142 0.000 1.003 152 T CA -0.370 61.833 62.100 0.172 0.000 1.005 152 T CB 0.407 69.373 68.868 0.163 0.000 1.097 152 T HN 0.929 nan 8.240 nan 0.000 0.532 153 C N 0.881 120.273 119.300 0.153 0.000 2.401 153 C HA -0.098 4.350 4.460 -0.020 0.000 0.276 153 C C 2.732 177.859 174.990 0.228 0.000 1.233 153 C CA 0.725 59.882 59.018 0.231 0.000 1.753 153 C CB -1.718 26.203 27.740 0.302 0.000 2.029 153 C HN 0.915 nan 8.230 nan 0.000 0.478 154 M N 2.000 121.692 119.600 0.153 0.000 2.073 154 M HA -0.215 4.253 4.480 -0.020 0.000 0.258 154 M C 2.470 178.851 176.300 0.135 0.000 1.070 154 M CA 2.573 57.944 55.300 0.117 0.000 1.103 154 M CB -0.495 32.147 32.600 0.071 0.000 1.321 154 M HN 0.451 nan 8.290 nan 0.000 0.405 155 A N -0.379 122.531 122.820 0.150 0.000 2.067 155 A HA -0.132 4.176 4.320 -0.020 0.000 0.219 155 A C 1.842 179.547 177.584 0.201 0.000 1.158 155 A CA 1.412 53.569 52.037 0.201 0.000 0.661 155 A CB -0.500 18.678 19.000 0.297 0.000 0.801 155 A HN 0.576 nan 8.150 nan 0.000 0.452 156 E N -0.298 120.029 120.200 0.212 0.000 2.086 156 E HA -0.050 4.288 4.350 -0.020 0.000 0.190 156 E C 2.212 178.968 176.600 0.261 0.000 0.975 156 E CA 1.105 57.651 56.400 0.244 0.000 0.813 156 E CB -0.470 29.374 29.700 0.240 0.000 0.768 156 E HN 0.363 nan 8.360 nan 0.000 0.457 157 V N 2.456 122.525 119.914 0.258 0.000 2.407 157 V HA -0.202 3.906 4.120 -0.020 0.000 0.248 157 V C 2.383 178.530 176.094 0.090 0.000 1.055 157 V CA 1.709 64.097 62.300 0.147 0.000 1.049 157 V CB -0.625 31.253 31.823 0.093 0.000 0.662 157 V HN 0.332 nan 8.190 nan 0.000 0.455 158 I N -1.040 119.588 120.570 0.096 0.000 3.735 158 I HA 0.454 4.612 4.170 -0.020 0.000 0.310 158 I C 1.241 177.402 176.117 0.073 0.000 1.270 158 I CA 0.566 61.908 61.300 0.071 0.000 1.207 158 I CB -0.776 37.268 38.000 0.073 0.000 1.013 158 I HN 0.290 nan 8.210 nan 0.000 0.452 159 G N 2.070 110.917 108.800 0.079 0.000 2.350 159 G HA2 -0.259 3.689 3.960 -0.020 0.000 0.298 159 G HA3 -0.259 3.689 3.960 -0.020 0.000 0.298 159 G C -0.542 174.348 174.900 -0.017 0.000 1.037 159 G CA 0.271 45.395 45.100 0.039 0.000 1.074 159 G HN 0.557 nan 8.290 nan 0.000 0.511 160 D N 0.317 120.700 120.400 -0.027 0.000 2.383 160 D HA 0.328 4.956 4.640 -0.020 0.000 0.252 160 D C 0.394 176.392 176.300 -0.503 0.000 1.166 160 D CA -0.020 53.796 54.000 -0.307 0.000 0.879 160 D CB 1.022 41.735 40.800 -0.145 0.000 1.164 160 D HN 0.239 nan 8.370 nan 0.000 0.462 161 D N 3.002 122.931 120.400 -0.785 0.000 2.352 161 D HA 0.035 4.663 4.640 -0.020 0.000 0.245 161 D C 1.251 177.049 176.300 -0.836 0.000 1.224 161 D CA -0.181 53.497 54.000 -0.536 0.000 0.879 161 D CB 0.561 41.162 40.800 -0.332 0.000 1.057 161 D HN 0.317 nan 8.370 nan 0.000 0.491 162 L N 3.580 124.447 121.223 -0.594 0.000 2.012 162 L HA -0.217 4.111 4.340 -0.020 0.000 0.210 162 L C 2.102 178.479 176.870 -0.823 0.000 1.073 162 L CA 0.954 55.329 54.840 -0.775 0.000 0.748 162 L CB -0.483 41.043 42.059 -0.890 0.000 0.891 162 L HN 0.423 nan 8.230 nan 0.000 0.431 163 N N 0.210 118.357 118.700 -0.921 0.000 2.069 163 N HA -0.205 4.523 4.740 -0.020 0.000 0.191 163 N C 1.746 177.064 175.510 -0.319 0.000 1.031 163 N CA 1.896 54.483 53.050 -0.770 0.000 0.852 163 N CB -0.120 38.159 38.487 -0.346 0.000 1.018 163 N HN 0.310 nan 8.380 nan 0.000 0.423 164 A N -0.280 122.427 122.820 -0.189 0.000 1.877 164 A HA -0.054 4.254 4.320 -0.020 0.000 0.216 164 A C 2.004 179.657 177.584 0.114 0.000 1.186 164 A CA 1.147 53.180 52.037 -0.007 0.000 0.620 164 A CB -1.051 17.986 19.000 0.061 0.000 0.822 164 A HN 0.332 nan 8.150 nan 0.000 0.443 165 F N 0.084 119.921 119.950 -0.188 0.000 2.154 165 F HA -0.151 4.364 4.527 -0.019 0.000 0.301 165 F C 2.174 177.866 175.800 -0.180 0.000 1.087 165 F CA 0.576 58.469 58.000 -0.178 0.000 1.274 165 F CB -0.899 37.962 39.000 -0.231 0.000 1.009 165 F HN 0.143 nan 8.300 nan 0.000 0.485 166 I N -0.319 120.228 120.570 -0.039 0.000 2.286 166 I HA -0.282 3.876 4.170 -0.020 0.000 0.245 166 I C 1.875 177.982 176.117 -0.016 0.000 1.104 166 I CA 1.214 62.469 61.300 -0.074 0.000 1.397 166 I CB -0.500 37.401 38.000 -0.166 0.000 1.072 166 I HN 0.140 nan 8.210 nan 0.000 0.417 167 N N 0.876 119.567 118.700 -0.015 0.000 2.188 167 N HA -0.162 4.566 4.740 -0.020 0.000 0.184 167 N C 1.390 176.920 175.510 0.034 0.000 1.018 167 N CA 1.196 54.258 53.050 0.019 0.000 0.858 167 N CB -0.123 38.372 38.487 0.013 0.000 0.989 167 N HN 0.300 nan 8.380 nan 0.000 0.426 168 N N -0.122 118.596 118.700 0.030 0.000 2.396 168 N HA -0.089 4.639 4.740 -0.020 0.000 0.180 168 N C 1.657 177.194 175.510 0.044 0.000 1.028 168 N CA 0.919 53.987 53.050 0.030 0.000 0.893 168 N CB -0.031 38.456 38.487 0.000 0.000 0.967 168 N HN 0.240 nan 8.380 nan 0.000 0.440 169 S N -0.292 115.421 115.700 0.023 0.000 2.470 169 S HA 0.104 4.562 4.470 -0.020 0.000 0.225 169 S C 1.632 176.339 174.600 0.178 0.000 1.006 169 S CA 0.393 58.632 58.200 0.064 0.000 0.934 169 S CB 0.088 63.255 63.200 -0.056 0.000 0.778 169 S HN 0.121 nan 8.310 nan 0.000 0.517 170 K N 1.314 121.783 120.400 0.114 0.000 2.076 170 K HA 0.098 4.406 4.320 -0.020 0.000 0.204 170 K C 2.192 178.850 176.600 0.098 0.000 1.051 170 K CA 1.024 57.377 56.287 0.110 0.000 0.949 170 K CB -0.069 32.486 32.500 0.091 0.000 0.726 170 K HN 0.325 nan 8.250 nan 0.000 0.443 171 K N 0.968 121.420 120.400 0.088 0.000 2.026 171 K HA -0.159 4.149 4.320 -0.020 0.000 0.208 171 K C 1.819 178.467 176.600 0.080 0.000 1.048 171 K CA 1.468 57.797 56.287 0.070 0.000 0.929 171 K CB -0.014 32.521 32.500 0.059 0.000 0.713 171 K HN -0.008 nan 8.250 nan 0.000 0.439 172 E N -0.618 119.667 120.200 0.142 0.000 2.516 172 E HA -0.018 4.320 4.350 -0.020 0.000 0.199 172 E C 0.697 177.314 176.600 0.029 0.000 1.069 172 E CA 0.727 57.220 56.400 0.154 0.000 0.876 172 E CB 0.209 30.139 29.700 0.383 0.000 0.843 172 E HN 0.503 nan 8.360 nan 0.000 0.530 173 G N -0.759 108.073 108.800 0.054 0.000 2.141 173 G HA2 -0.320 3.628 3.960 -0.020 0.000 0.242 173 G HA3 -0.320 3.628 3.960 -0.020 0.000 0.242 173 G C 0.662 175.496 174.900 -0.111 0.000 0.982 173 G CA 0.276 45.346 45.100 -0.050 0.000 0.662 173 G HN 0.330 nan 8.290 nan 0.000 0.527 174 F N 0.621 120.559 119.950 -0.020 0.000 2.186 174 F HA 0.262 4.778 4.527 -0.018 0.000 0.299 174 F C 1.810 177.579 175.800 -0.052 0.000 1.090 174 F CA 1.667 59.650 58.000 -0.029 0.000 1.307 174 F CB 0.017 39.006 39.000 -0.018 0.000 1.019 174 F HN 0.453 nan 8.300 nan 0.000 0.489 175 I N -3.946 116.705 120.570 0.134 0.000 2.828 175 I HA 0.503 4.661 4.170 -0.020 0.000 0.302 175 I C -2.864 173.283 176.117 0.049 0.000 1.101 175 I CA -2.845 58.462 61.300 0.012 0.000 1.031 175 I CB 1.554 39.552 38.000 -0.004 0.000 1.231 175 I HN -0.406 nan 8.210 nan 0.000 0.427 176 P HA 0.037 nan 4.420 nan 0.000 0.266 176 P C -0.205 177.183 177.300 0.146 0.000 1.195 176 P CA 0.251 63.407 63.100 0.094 0.000 0.768 176 P CB 0.557 32.325 31.700 0.113 0.000 0.838 177 D N 1.363 121.826 120.400 0.105 0.000 2.263 177 D HA -0.169 4.459 4.640 -0.020 0.000 0.208 177 D C 0.353 176.720 176.300 0.112 0.000 0.971 177 D CA 1.160 55.218 54.000 0.097 0.000 0.867 177 D CB 0.203 41.040 40.800 0.062 0.000 0.929 177 D HN 0.458 nan 8.370 nan 0.000 0.492 178 E N -0.916 119.363 120.200 0.131 0.000 3.157 178 E HA 0.156 4.494 4.350 -0.020 0.000 0.203 178 E C -0.673 176.018 176.600 0.153 0.000 0.982 178 E CA -0.556 55.918 56.400 0.123 0.000 1.217 178 E CB -0.505 29.239 29.700 0.073 0.000 1.123 178 E HN 0.134 nan 8.360 nan 0.000 0.457 179 F N 2.702 122.691 119.950 0.066 0.000 2.467 179 F HA 0.406 4.920 4.527 -0.021 0.000 0.362 179 F C -2.263 173.557 175.800 0.035 0.000 1.090 179 F CA -2.998 55.030 58.000 0.047 0.000 1.202 179 F CB 0.862 39.879 39.000 0.028 0.000 1.113 179 F HN -0.111 nan 8.300 nan 0.000 0.541 180 P HA 0.141 nan 4.420 nan 0.000 0.275 180 P C -1.105 175.718 177.300 -0.794 0.000 1.276 180 P CA 0.092 62.788 63.100 -0.673 0.000 0.782 180 P CB 0.793 32.216 31.700 -0.461 0.000 0.851 181 V N 6.503 125.964 119.914 -0.755 0.000 2.383 181 V HA 0.233 4.341 4.120 -0.020 0.000 0.261 181 V C -1.999 173.737 176.094 -0.595 0.000 0.987 181 V CA -1.760 60.249 62.300 -0.485 0.000 0.853 181 V CB 1.091 32.826 31.823 -0.146 0.000 1.095 181 V HN 0.483 nan 8.190 nan 0.000 0.461 182 P HA 0.350 nan 4.420 nan 0.000 0.271 182 P C -0.836 176.328 177.300 -0.227 0.000 1.218 182 P CA 0.131 62.895 63.100 -0.560 0.000 0.780 182 P CB 1.101 32.416 31.700 -0.643 0.000 0.901 183 F N -0.786 119.008 119.950 -0.260 0.000 2.643 183 F HA 0.875 5.389 4.527 -0.023 0.000 0.314 183 F C -1.665 174.024 175.800 -0.186 0.000 1.096 183 F CA -1.500 56.366 58.000 -0.223 0.000 0.953 183 F CB 1.307 40.170 39.000 -0.228 0.000 1.345 183 F HN 0.508 nan 8.300 nan 0.000 0.468 184 A N 0.716 123.519 122.820 -0.029 0.000 2.540 184 A HA 0.482 4.790 4.320 -0.020 0.000 0.297 184 A C -1.966 175.618 177.584 -0.001 0.000 1.056 184 A CA -0.667 51.336 52.037 -0.058 0.000 0.700 184 A CB 0.809 19.752 19.000 -0.096 0.000 1.280 184 A HN 0.928 nan 8.150 nan 0.000 0.398 185 H N 2.422 121.535 119.070 0.071 0.000 2.782 185 H HA 0.310 4.852 4.556 -0.023 0.000 0.285 185 H C 0.012 175.335 175.328 -0.009 0.000 1.093 185 H CA 1.052 57.125 56.048 0.041 0.000 1.410 185 H CB 0.853 30.634 29.762 0.032 0.000 1.439 185 H HN 0.649 nan 8.280 nan 0.000 0.469 186 T N 2.137 116.722 114.554 0.051 0.000 3.253 186 T HA 0.216 4.554 4.350 -0.020 0.000 0.391 186 T C -2.760 171.886 174.700 -0.090 0.000 1.527 186 T CA -2.125 59.968 62.100 -0.011 0.000 1.268 186 T CB 0.930 69.795 68.868 -0.005 0.000 1.126 186 T HN 0.317 nan 8.240 nan 0.000 0.620 187 P HA 0.197 nan 4.420 nan 0.000 0.276 187 P C 0.953 177.913 177.300 -0.567 0.000 1.253 187 P CA -0.230 62.517 63.100 -0.588 0.000 0.766 187 P CB 1.213 32.348 31.700 -0.941 0.000 0.845 188 S N 3.263 118.721 115.700 -0.404 0.000 2.420 188 S HA -0.195 4.263 4.470 -0.020 0.000 0.237 188 S C 1.285 175.832 174.600 -0.089 0.000 1.023 188 S CA 1.420 59.534 58.200 -0.143 0.000 0.991 188 S CB -1.134 62.086 63.200 0.033 0.000 0.792 188 S HN 0.639 nan 8.310 nan 0.000 0.488 189 F N 0.479 120.452 119.950 0.037 0.000 2.765 189 F HA 0.517 5.013 4.527 -0.051 0.000 0.302 189 F C 0.248 176.057 175.800 0.016 0.000 1.111 189 F CA -0.817 57.196 58.000 0.022 0.000 1.359 189 F CB -0.458 38.556 39.000 0.024 0.000 1.097 189 F HN -0.129 nan 8.300 nan 0.000 0.577 190 V N 1.638 121.534 119.914 -0.028 0.000 2.398 190 V HA 0.707 4.815 4.120 -0.020 0.000 0.286 190 V C 0.862 176.942 176.094 -0.025 0.000 1.026 190 V CA -0.345 61.966 62.300 0.018 0.000 0.868 190 V CB 0.516 32.328 31.823 -0.019 0.000 0.982 190 V HN 0.686 nan 8.190 nan 0.000 0.443 191 G N 5.251 114.049 108.800 -0.003 0.000 2.611 191 G HA2 -0.197 3.751 3.960 -0.020 0.000 0.301 191 G HA3 -0.197 3.751 3.960 -0.020 0.000 0.301 191 G C 0.228 175.092 174.900 -0.060 0.000 1.233 191 G CA 0.740 45.821 45.100 -0.032 0.000 0.993 191 G HN 1.800 nan 8.290 nan 0.000 0.553 192 S N -2.437 113.210 115.700 -0.088 0.000 2.843 192 S HA 0.596 5.054 4.470 -0.020 0.000 0.301 192 S C 1.082 175.612 174.600 -0.116 0.000 1.206 192 S CA 0.692 58.839 58.200 -0.088 0.000 0.875 192 S CB 0.739 63.859 63.200 -0.133 0.000 1.248 192 S HN 1.806 nan 8.310 nan 0.000 0.555 193 H N 0.916 119.874 119.070 -0.186 0.000 2.457 193 H HA -0.052 4.478 4.556 -0.043 0.000 0.297 193 H C 2.105 177.308 175.328 -0.209 0.000 1.092 193 H CA 2.073 57.999 56.048 -0.203 0.000 1.309 193 H CB -1.344 28.212 29.762 -0.342 0.000 1.382 193 H HN 0.591 nan 8.280 nan 0.000 0.535 194 V N -0.351 119.057 119.914 -0.842 0.000 2.548 194 V HA -0.127 3.981 4.120 -0.020 0.000 0.249 194 V C 2.215 178.244 176.094 -0.110 0.000 1.055 194 V CA 1.725 63.649 62.300 -0.626 0.000 1.065 194 V CB -1.118 30.156 31.823 -0.915 0.000 0.681 194 V HN 0.344 nan 8.190 nan 0.000 0.462 195 T N 1.347 115.849 114.554 -0.088 0.000 2.821 195 T HA 0.013 4.351 4.350 -0.020 0.000 0.267 195 T C 1.906 176.660 174.700 0.090 0.000 1.046 195 T CA 1.647 63.765 62.100 0.031 0.000 1.139 195 T CB -0.723 68.139 68.868 -0.010 0.000 0.871 195 T HN 0.686 nan 8.240 nan 0.000 0.454 196 G N -0.483 108.365 108.800 0.079 0.000 2.448 196 G HA2 -0.147 3.801 3.960 -0.020 0.000 0.218 196 G HA3 -0.147 3.801 3.960 -0.020 0.000 0.218 196 G C 1.306 176.324 174.900 0.196 0.000 1.135 196 G CA 0.101 45.261 45.100 0.101 0.000 0.784 196 G HN 0.568 nan 8.290 nan 0.000 0.543 197 W N 1.087 122.474 121.300 0.145 0.000 2.379 197 W HA -0.035 4.608 4.660 -0.029 0.000 0.307 197 W C 2.154 178.809 176.519 0.227 0.000 1.200 197 W CA 1.315 58.800 57.345 0.234 0.000 1.297 197 W CB 0.166 29.821 29.460 0.325 0.000 1.140 197 W HN 0.229 nan 8.180 nan 0.000 0.507 198 D N 0.012 120.761 120.400 0.582 0.000 2.097 198 D HA -0.237 4.391 4.640 -0.020 0.000 0.195 198 D C 1.765 178.218 176.300 0.255 0.000 0.989 198 D CA 1.706 55.983 54.000 0.463 0.000 0.827 198 D CB -0.532 40.467 40.800 0.332 0.000 0.966 198 D HN 0.021 nan 8.370 nan 0.000 0.456 199 N N -0.216 118.573 118.700 0.148 0.000 2.120 199 N HA -0.163 4.565 4.740 -0.020 0.000 0.188 199 N C 1.723 177.216 175.510 -0.028 0.000 1.024 199 N CA 0.888 53.964 53.050 0.044 0.000 0.852 199 N CB -0.427 38.078 38.487 0.031 0.000 1.003 199 N HN 0.275 nan 8.380 nan 0.000 0.424 200 M N -0.207 119.376 119.600 -0.028 0.000 2.132 200 M HA -0.032 4.436 4.480 -0.020 0.000 0.263 200 M C 1.796 177.987 176.300 -0.183 0.000 1.065 200 M CA 1.173 56.394 55.300 -0.131 0.000 1.122 200 M CB -0.574 31.932 32.600 -0.156 0.000 1.365 200 M HN 0.097 nan 8.290 nan 0.000 0.411 201 F N 0.564 120.370 119.950 -0.240 0.000 2.102 201 F HA -0.167 4.346 4.527 -0.022 0.000 0.298 201 F C 2.371 178.087 175.800 -0.140 0.000 1.105 201 F CA 2.015 59.907 58.000 -0.180 0.000 1.239 201 F CB -0.482 38.487 39.000 -0.052 0.000 0.991 201 F HN 0.242 nan 8.300 nan 0.000 0.474 202 E N 0.257 120.430 120.200 -0.045 0.000 2.118 202 E HA -0.180 4.158 4.350 -0.020 0.000 0.195 202 E C 2.384 178.680 176.600 -0.507 0.000 0.992 202 E CA 1.254 57.495 56.400 -0.265 0.000 0.804 202 E CB -0.688 28.932 29.700 -0.133 0.000 0.741 202 E HN 0.526 nan 8.360 nan 0.000 0.458 203 G N 0.960 109.508 108.800 -0.420 0.000 2.408 203 G HA2 -0.185 3.763 3.960 -0.020 0.000 0.217 203 G HA3 -0.185 3.763 3.960 -0.020 0.000 0.217 203 G C 1.713 176.319 174.900 -0.490 0.000 1.150 203 G CA 0.543 45.340 45.100 -0.504 0.000 0.776 203 G HN 0.236 nan 8.290 nan 0.000 0.542 204 I N 1.114 121.394 120.570 -0.484 0.000 2.353 204 I HA -0.051 4.107 4.170 -0.020 0.000 0.248 204 I C 3.219 179.186 176.117 -0.250 0.000 1.119 204 I CA 0.739 61.783 61.300 -0.427 0.000 1.417 204 I CB -0.112 37.487 38.000 -0.668 0.000 1.078 204 I HN 0.228 nan 8.210 nan 0.000 0.421 205 A N 1.158 123.721 122.820 -0.429 0.000 1.898 205 A HA -0.183 4.125 4.320 -0.020 0.000 0.216 205 A C 2.386 179.921 177.584 -0.082 0.000 1.181 205 A CA 1.381 53.326 52.037 -0.152 0.000 0.620 205 A CB -0.510 18.326 19.000 -0.274 0.000 0.819 205 A HN 0.296 nan 8.150 nan 0.000 0.442 206 R N -2.243 117.930 120.500 -0.545 0.000 2.081 206 R HA -0.142 4.186 4.340 -0.020 0.000 0.235 206 R C 2.149 178.350 176.300 -0.165 0.000 1.131 206 R CA 1.638 57.483 56.100 -0.425 0.000 0.960 206 R CB -0.535 29.419 30.300 -0.578 0.000 0.856 206 R HN 0.688 nan 8.270 nan 0.000 0.436 207 Y N 0.268 120.351 120.300 -0.361 0.000 2.181 207 Y HA -0.197 4.341 4.550 -0.020 0.000 0.288 207 Y C 1.507 177.115 175.900 -0.487 0.000 1.146 207 Y CA 1.616 59.440 58.100 -0.461 0.000 1.164 207 Y CB -0.084 37.979 38.460 -0.662 0.000 0.982 207 Y HN -0.082 nan 8.280 nan 0.000 0.515 208 F N -1.390 118.583 119.950 0.038 0.000 2.789 208 F HA -0.007 4.507 4.527 -0.021 0.000 0.300 208 F C 1.833 177.639 175.800 0.010 0.000 1.132 208 F CA 1.084 59.087 58.000 0.005 0.000 1.404 208 F CB 0.125 39.151 39.000 0.043 0.000 1.114 208 F HN -0.036 nan 8.300 nan 0.000 0.584 209 T N -1.139 113.547 114.554 0.221 0.000 3.098 209 T HA 0.025 4.363 4.350 -0.020 0.000 0.246 209 T C 1.701 176.524 174.700 0.205 0.000 0.983 209 T CA 0.004 62.261 62.100 0.261 0.000 1.094 209 T CB -0.523 68.702 68.868 0.594 0.000 1.035 209 T HN 0.011 nan 8.240 nan 0.000 0.456 210 L N 1.646 123.017 121.223 0.247 0.000 2.051 210 L HA -0.057 4.271 4.340 -0.020 0.000 0.214 210 L C 1.235 178.152 176.870 0.079 0.000 1.076 210 L CA 1.801 56.764 54.840 0.206 0.000 0.758 210 L CB -0.436 41.725 42.059 0.170 0.000 0.890 210 L HN -0.029 nan 8.230 nan 0.000 0.433 211 K N -0.438 119.968 120.400 0.009 0.000 2.596 211 K HA 0.244 4.552 4.320 -0.020 0.000 0.211 211 K C 0.787 177.375 176.600 -0.019 0.000 1.046 211 K CA 0.766 57.042 56.287 -0.019 0.000 1.202 211 K CB -0.244 32.218 32.500 -0.065 0.000 0.925 211 K HN 0.548 nan 8.250 nan 0.000 0.486 212 S N -1.936 113.764 115.700 -0.001 0.000 3.088 212 S HA 0.149 4.607 4.470 -0.020 0.000 0.249 212 S C 1.094 175.687 174.600 -0.012 0.000 0.877 212 S CA -0.494 57.700 58.200 -0.010 0.000 1.184 212 S CB -0.006 63.185 63.200 -0.015 0.000 1.170 212 S HN -0.086 nan 8.310 nan 0.000 0.603 213 M N 3.003 122.602 119.600 -0.001 0.000 2.296 213 M HA -0.008 4.460 4.480 -0.020 0.000 0.265 213 M C 1.409 177.698 176.300 -0.018 0.000 1.064 213 M CA 1.519 56.812 55.300 -0.011 0.000 1.109 213 M CB -1.395 31.209 32.600 0.007 0.000 1.396 213 M HN 0.601 nan 8.290 nan 0.000 0.430 214 D N -0.692 119.700 120.400 -0.013 0.000 2.350 214 D HA -0.188 4.440 4.640 -0.020 0.000 0.216 214 D C 1.345 177.636 176.300 -0.016 0.000 0.968 214 D CA 1.029 55.021 54.000 -0.012 0.000 0.894 214 D CB -0.623 40.171 40.800 -0.009 0.000 0.909 214 D HN 0.356 nan 8.370 nan 0.000 0.520 215 D N -0.365 120.023 120.400 -0.021 0.000 2.333 215 D HA -0.053 4.575 4.640 -0.020 0.000 0.208 215 D C 0.000 176.282 176.300 -0.031 0.000 0.984 215 D CA 0.377 54.363 54.000 -0.024 0.000 0.873 215 D CB 0.174 40.959 40.800 -0.025 0.000 0.935 215 D HN -0.120 nan 8.370 nan 0.000 0.521 216 K N 0.481 120.858 120.400 -0.039 0.000 2.172 216 K HA 0.359 4.667 4.320 -0.020 0.000 0.276 216 K C -0.771 175.813 176.600 -0.028 0.000 1.013 216 K CA -0.710 55.547 56.287 -0.049 0.000 0.913 216 K CB 2.311 34.759 32.500 -0.087 0.000 1.055 216 K HN -0.150 nan 8.250 nan 0.000 0.461 217 V N 3.132 123.032 119.914 -0.023 0.000 2.409 217 V HA 0.144 4.252 4.120 -0.020 0.000 0.291 217 V C 0.062 176.160 176.094 0.008 0.000 1.020 217 V CA -1.114 61.183 62.300 -0.006 0.000 0.848 217 V CB 1.895 33.712 31.823 -0.010 0.000 0.990 217 V HN 0.435 nan 8.190 nan 0.000 0.430 218 V N 5.179 125.115 119.914 0.036 0.000 2.485 218 V HA 0.422 4.530 4.120 -0.020 0.000 0.287 218 V C 1.427 177.523 176.094 0.004 0.000 1.022 218 V CA 1.672 64.008 62.300 0.060 0.000 1.067 218 V CB 0.225 32.114 31.823 0.110 0.000 0.967 218 V HN 1.295 nan 8.190 nan 0.000 0.479 219 G N 4.102 112.888 108.800 -0.023 0.000 2.194 219 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.236 219 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.236 219 G C 1.099 175.982 174.900 -0.028 0.000 0.987 219 G CA 0.762 45.839 45.100 -0.038 0.000 0.635 219 G HN 1.036 nan 8.290 nan 0.000 0.520 220 S N 1.322 117.008 115.700 -0.023 0.000 2.399 220 S HA -0.141 4.316 4.470 -0.020 0.000 0.231 220 S C 1.869 176.453 174.600 -0.028 0.000 1.022 220 S CA 1.779 59.965 58.200 -0.024 0.000 0.983 220 S CB -0.389 62.796 63.200 -0.024 0.000 0.803 220 S HN 1.090 nan 8.310 nan 0.000 0.480 221 N N 1.018 119.698 118.700 -0.032 0.000 2.398 221 N HA 0.067 4.795 4.740 -0.020 0.000 0.188 221 N C 0.224 175.717 175.510 -0.029 0.000 1.122 221 N CA 0.279 53.308 53.050 -0.034 0.000 0.866 221 N CB -0.613 37.850 38.487 -0.041 0.000 0.970 221 N HN 0.500 nan 8.380 nan 0.000 0.462 222 K N -1.115 119.269 120.400 -0.028 0.000 3.209 222 K HA -0.217 4.091 4.320 -0.020 0.000 0.289 222 K C -0.718 175.872 176.600 -0.016 0.000 1.191 222 K CA 0.948 57.221 56.287 -0.023 0.000 0.851 222 K CB -1.138 31.350 32.500 -0.019 0.000 1.242 222 K HN 0.456 nan 8.250 nan 0.000 0.480 223 K N 0.151 120.542 120.400 -0.015 0.000 2.211 223 K HA 0.637 4.945 4.320 -0.020 0.000 0.237 223 K C -0.009 176.602 176.600 0.017 0.000 1.002 223 K CA -0.869 55.423 56.287 0.008 0.000 0.885 223 K CB 1.399 33.899 32.500 0.000 0.000 1.136 223 K HN -0.013 nan 8.250 nan 0.000 0.448 224 I N 1.814 122.422 120.570 0.064 0.000 2.436 224 I HA 0.225 4.383 4.170 -0.020 0.000 0.289 224 I C -0.651 175.555 176.117 0.147 0.000 1.010 224 I CA -1.068 60.273 61.300 0.068 0.000 1.098 224 I CB 1.699 39.725 38.000 0.043 0.000 1.266 224 I HN 0.429 nan 8.210 nan 0.000 0.434 225 N N 6.029 124.837 118.700 0.180 0.000 2.529 225 N HA 0.452 5.180 4.740 -0.020 0.000 0.278 225 N C -0.845 174.810 175.510 0.243 0.000 1.146 225 N CA -0.266 52.939 53.050 0.258 0.000 0.980 225 N CB 1.929 40.646 38.487 0.384 0.000 1.124 225 N HN 0.338 nan 8.380 nan 0.000 0.458 226 I N 1.796 122.513 120.570 0.245 0.000 2.411 226 I HA 0.169 4.327 4.170 -0.020 0.000 0.284 226 I C -0.535 175.672 176.117 0.151 0.000 1.012 226 I CA -0.628 60.785 61.300 0.189 0.000 1.119 226 I CB 1.653 39.768 38.000 0.192 0.000 1.261 226 I HN 0.137 nan 8.210 nan 0.000 0.448 227 V N 9.796 129.747 119.914 0.062 0.000 2.333 227 V HA 0.311 4.419 4.120 -0.020 0.000 0.274 227 V C -1.332 174.687 176.094 -0.125 0.000 1.028 227 V CA -0.954 61.301 62.300 -0.074 0.000 0.851 227 V CB 1.271 32.941 31.823 -0.256 0.000 1.000 227 V HN 0.609 nan 8.190 nan 0.000 0.456 228 P HA 0.082 nan 4.420 nan 0.000 0.220 228 P C 0.787 177.807 177.300 -0.468 0.000 1.152 228 P CA 1.538 64.537 63.100 -0.168 0.000 0.812 228 P CB 0.528 32.288 31.700 0.101 0.000 0.792 229 G N 0.391 108.549 108.800 -1.071 0.000 2.725 229 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.220 229 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.220 229 G C -1.004 173.043 174.900 -1.422 0.000 1.357 229 G CA -0.469 43.822 45.100 -1.349 0.000 0.866 229 G HN 0.289 nan 8.290 nan 0.000 0.548 230 F N 1.651 121.048 119.950 -0.921 0.000 2.487 230 F HA 0.546 5.072 4.527 -0.002 0.000 0.364 230 F C 0.445 176.085 175.800 -0.266 0.000 1.126 230 F CA 0.421 58.095 58.000 -0.542 0.000 1.135 230 F CB 0.746 39.512 39.000 -0.389 0.000 1.127 230 F HN 0.618 nan 8.300 nan 0.000 0.559 231 E N 3.618 123.659 120.200 -0.265 0.000 2.241 231 E HA 0.250 4.588 4.350 -0.020 0.000 0.263 231 E C -0.271 176.263 176.600 -0.109 0.000 0.882 231 E CA -0.525 55.752 56.400 -0.204 0.000 0.769 231 E CB 1.301 30.726 29.700 -0.457 0.000 1.185 231 E HN 0.483 nan 8.360 nan 0.000 0.415 232 T N 1.178 115.645 114.554 -0.145 0.000 3.266 232 T HA 0.355 4.693 4.350 -0.020 0.000 0.278 232 T C -0.429 174.248 174.700 -0.037 0.000 1.010 232 T CA -0.249 61.821 62.100 -0.050 0.000 0.909 232 T CB -0.528 68.033 68.868 -0.510 0.000 1.122 232 T HN 0.303 nan 8.240 nan 0.000 0.536 233 Y N 0.580 120.976 120.300 0.160 0.000 2.338 233 Y HA 0.480 5.020 4.550 -0.017 0.000 0.333 233 Y C 0.738 176.744 175.900 0.177 0.000 0.968 233 Y CA -1.530 56.668 58.100 0.164 0.000 1.123 233 Y CB 1.660 40.127 38.460 0.012 0.000 1.165 233 Y HN -0.072 nan 8.280 nan 0.000 0.452 234 L N 2.607 124.126 121.223 0.495 0.000 2.079 234 L HA -0.124 4.204 4.340 -0.020 0.000 0.210 234 L C 2.273 179.318 176.870 0.293 0.000 1.081 234 L CA 2.121 57.230 54.840 0.448 0.000 0.752 234 L CB -0.949 41.309 42.059 0.333 0.000 0.896 234 L HN 0.965 nan 8.230 nan 0.000 0.433 235 G N -1.398 107.513 108.800 0.185 0.000 2.471 235 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.219 235 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.219 235 G C 1.503 176.401 174.900 -0.003 0.000 1.125 235 G CA 0.443 45.583 45.100 0.066 0.000 0.775 235 G HN 0.373 nan 8.290 nan 0.000 0.548 236 N N 0.393 119.058 118.700 -0.057 0.000 2.216 236 N HA 0.003 4.731 4.740 -0.020 0.000 0.183 236 N C 1.790 177.170 175.510 -0.216 0.000 1.017 236 N CA 0.540 53.470 53.050 -0.199 0.000 0.861 236 N CB -0.394 37.921 38.487 -0.286 0.000 0.986 236 N HN 0.406 nan 8.380 nan 0.000 0.428 237 F N 1.471 121.427 119.950 0.010 0.000 2.113 237 F HA 0.010 4.524 4.527 -0.022 0.000 0.297 237 F C 2.445 178.237 175.800 -0.013 0.000 1.103 237 F CA 0.850 58.848 58.000 -0.003 0.000 1.248 237 F CB -0.065 38.945 39.000 0.016 0.000 0.999 237 F HN -0.080 nan 8.300 nan 0.000 0.475 238 R N -0.240 120.382 120.500 0.203 0.000 2.092 238 R HA -0.111 4.217 4.340 -0.020 0.000 0.231 238 R C 2.227 178.547 176.300 0.034 0.000 1.119 238 R CA 1.210 57.375 56.100 0.109 0.000 0.970 238 R CB -0.848 29.512 30.300 0.099 0.000 0.864 238 R HN 0.227 nan 8.270 nan 0.000 0.440 239 V N 1.320 121.228 119.914 -0.011 0.000 2.548 239 V HA -0.153 3.955 4.120 -0.020 0.000 0.249 239 V C 2.063 178.107 176.094 -0.082 0.000 1.055 239 V CA 1.204 63.472 62.300 -0.053 0.000 1.065 239 V CB -0.183 31.585 31.823 -0.092 0.000 0.681 239 V HN 0.189 nan 8.190 nan 0.000 0.462 240 I N 0.228 120.736 120.570 -0.103 0.000 2.179 240 I HA -0.202 3.956 4.170 -0.020 0.000 0.242 240 I C 2.445 178.457 176.117 -0.176 0.000 1.088 240 I CA 1.722 62.947 61.300 -0.126 0.000 1.357 240 I CB -1.219 36.707 38.000 -0.123 0.000 1.051 240 I HN 0.371 nan 8.210 nan 0.000 0.409 241 K N 0.047 120.341 120.400 -0.177 0.000 2.057 241 K HA -0.188 4.120 4.320 -0.020 0.000 0.207 241 K C 2.262 178.769 176.600 -0.155 0.000 1.049 241 K CA 1.057 57.173 56.287 -0.285 0.000 0.931 241 K CB -0.186 32.313 32.500 -0.001 0.000 0.714 241 K HN 0.207 nan 8.250 nan 0.000 0.440 242 R N 1.021 121.489 120.500 -0.053 0.000 2.073 242 R HA -0.075 4.253 4.340 -0.020 0.000 0.234 242 R C 2.257 178.551 176.300 -0.011 0.000 1.134 242 R CA 1.529 57.624 56.100 -0.008 0.000 0.952 242 R CB -0.101 30.200 30.300 0.003 0.000 0.850 242 R HN 0.192 nan 8.270 nan 0.000 0.433 243 M N 0.219 119.804 119.600 -0.025 0.000 2.132 243 M HA -0.166 4.302 4.480 -0.020 0.000 0.263 243 M C 2.109 178.406 176.300 -0.005 0.000 1.065 243 M CA 1.086 56.390 55.300 0.007 0.000 1.122 243 M CB -0.192 32.427 32.600 0.031 0.000 1.365 243 M HN 0.121 nan 8.290 nan 0.000 0.411 244 L N -0.207 120.972 121.223 -0.073 0.000 2.083 244 L HA -0.119 4.209 4.340 -0.020 0.000 0.209 244 L C 2.546 179.420 176.870 0.005 0.000 1.083 244 L CA 1.726 56.507 54.840 -0.097 0.000 0.752 244 L CB -1.020 40.823 42.059 -0.360 0.000 0.899 244 L HN 0.189 nan 8.230 nan 0.000 0.433 245 S N -1.142 114.576 115.700 0.030 0.000 2.406 245 S HA -0.121 4.337 4.470 -0.020 0.000 0.228 245 S C 1.823 176.462 174.600 0.065 0.000 1.020 245 S CA 0.656 58.921 58.200 0.109 0.000 0.965 245 S CB -0.054 63.226 63.200 0.133 0.000 0.798 245 S HN 0.464 nan 8.310 nan 0.000 0.488 246 E N 0.786 121.011 120.200 0.042 0.000 2.110 246 E HA -0.048 4.290 4.350 -0.020 0.000 0.193 246 E C 1.824 178.446 176.600 0.035 0.000 0.988 246 E CA 0.943 57.367 56.400 0.038 0.000 0.804 246 E CB -0.123 29.601 29.700 0.039 0.000 0.745 246 E HN 0.471 nan 8.360 nan 0.000 0.458 247 M N -0.946 118.672 119.600 0.031 0.000 2.476 247 M HA 0.011 4.479 4.480 -0.020 0.000 0.262 247 M C 1.099 177.415 176.300 0.028 0.000 1.079 247 M CA 0.878 56.191 55.300 0.022 0.000 1.104 247 M CB 0.431 33.034 32.600 0.005 0.000 1.409 247 M HN 0.272 nan 8.290 nan 0.000 0.467 248 G N 1.181 110.008 108.800 0.046 0.000 2.198 248 G HA2 -0.195 3.753 3.960 -0.020 0.000 0.257 248 G HA3 -0.195 3.753 3.960 -0.020 0.000 0.257 248 G C -0.171 174.763 174.900 0.056 0.000 1.042 248 G CA -0.188 44.942 45.100 0.051 0.000 0.791 248 G HN 0.322 nan 8.290 nan 0.000 0.502 249 V N 0.719 120.679 119.914 0.077 0.000 2.406 249 V HA 0.640 4.748 4.120 -0.020 0.000 0.272 249 V C 1.341 177.544 176.094 0.182 0.000 1.043 249 V CA -0.006 62.347 62.300 0.087 0.000 0.915 249 V CB 1.431 33.284 31.823 0.050 0.000 0.988 249 V HN 0.752 nan 8.190 nan 0.000 0.466 250 G N 5.052 113.920 108.800 0.113 0.000 2.361 250 G HA2 0.405 4.353 3.960 -0.020 0.000 0.260 250 G HA3 0.405 4.353 3.960 -0.020 0.000 0.260 250 G C -0.771 174.220 174.900 0.152 0.000 1.261 250 G CA 0.095 45.245 45.100 0.082 0.000 0.897 250 G HN 0.882 nan 8.290 nan 0.000 0.499 251 Y N -0.628 119.683 120.300 0.018 0.000 2.677 251 Y HA 0.808 5.346 4.550 -0.021 0.000 0.334 251 Y C -0.427 175.498 175.900 0.042 0.000 1.154 251 Y CA -1.632 56.489 58.100 0.035 0.000 1.070 251 Y CB 1.705 40.195 38.460 0.050 0.000 1.294 251 Y HN 0.451 nan 8.280 nan 0.000 0.475 252 S N 1.966 117.770 115.700 0.173 0.000 2.737 252 S HA 0.410 4.868 4.470 -0.020 0.000 0.269 252 S C -2.097 172.656 174.600 0.254 0.000 1.150 252 S CA -0.534 57.718 58.200 0.087 0.000 1.077 252 S CB 0.563 63.802 63.200 0.064 0.000 1.075 252 S HN 0.740 nan 8.310 nan 0.000 0.476 253 L N 6.593 127.985 121.223 0.281 0.000 2.278 253 L HA 0.552 4.880 4.340 -0.020 0.000 0.287 253 L C -1.085 175.882 176.870 0.161 0.000 1.072 253 L CA 0.091 55.088 54.840 0.261 0.000 0.819 253 L CB 0.308 42.535 42.059 0.279 0.000 1.176 253 L HN 0.619 nan 8.230 nan 0.000 0.435 254 L N 5.520 126.878 121.223 0.225 0.000 2.283 254 L HA 0.471 4.799 4.340 -0.020 0.000 0.281 254 L C 0.246 177.276 176.870 0.265 0.000 1.033 254 L CA -0.615 54.409 54.840 0.306 0.000 0.848 254 L CB 0.764 43.200 42.059 0.629 0.000 1.226 254 L HN 0.847 nan 8.230 nan 0.000 0.429 255 S N 2.567 118.119 115.700 -0.247 0.000 3.285 255 S HA -0.140 4.318 4.470 -0.020 0.000 0.787 255 S C -0.912 173.556 174.600 -0.220 0.000 0.607 255 S CA -0.341 57.546 58.200 -0.521 0.000 1.506 255 S CB -0.298 62.956 63.200 0.091 0.000 1.010 255 S HN 0.871 nan 8.310 nan 0.000 0.914 256 D N 5.842 126.003 120.400 -0.398 0.000 2.346 256 D HA 0.451 5.079 4.640 -0.020 0.000 0.255 256 D C -1.564 174.426 176.300 -0.517 0.000 1.276 256 D CA -1.677 52.069 54.000 -0.422 0.000 0.941 256 D CB 1.395 42.057 40.800 -0.229 0.000 1.199 256 D HN 0.306 nan 8.370 nan 0.000 0.537 257 P HA 0.054 nan 4.420 nan 0.000 0.262 257 P C 0.709 177.715 177.300 -0.490 0.000 1.304 257 P CA 0.162 62.947 63.100 -0.526 0.000 0.859 257 P CB 0.276 31.691 31.700 -0.474 0.000 1.310 258 E N 0.245 120.122 120.200 -0.538 0.000 2.204 258 E HA -0.192 4.146 4.350 -0.020 0.000 0.195 258 E C 1.550 178.072 176.600 -0.131 0.000 0.990 258 E CA 1.122 57.366 56.400 -0.259 0.000 0.821 258 E CB -0.462 29.158 29.700 -0.133 0.000 0.750 258 E HN 0.099 nan 8.360 nan 0.000 0.477 259 E N 0.739 120.857 120.200 -0.137 0.000 2.060 259 E HA -0.076 4.262 4.350 -0.020 0.000 0.189 259 E C 2.491 179.041 176.600 -0.083 0.000 0.974 259 E CA 1.490 57.842 56.400 -0.080 0.000 0.808 259 E CB -0.168 29.492 29.700 -0.067 0.000 0.768 259 E HN 0.388 nan 8.360 nan 0.000 0.453 260 V N 0.676 120.520 119.914 -0.116 0.000 2.407 260 V HA -0.172 3.936 4.120 -0.020 0.000 0.248 260 V C 2.345 178.361 176.094 -0.128 0.000 1.055 260 V CA 1.297 63.533 62.300 -0.107 0.000 1.049 260 V CB -0.859 30.899 31.823 -0.109 0.000 0.662 260 V HN 0.109 nan 8.190 nan 0.000 0.455 261 L N 0.375 121.472 121.223 -0.210 0.000 2.645 261 L HA 0.245 4.573 4.340 -0.020 0.000 0.235 261 L C 0.729 177.562 176.870 -0.061 0.000 1.150 261 L CA 0.680 55.358 54.840 -0.270 0.000 0.911 261 L CB -0.188 41.507 42.059 -0.608 0.000 1.077 261 L HN 0.388 nan 8.230 nan 0.000 0.438 262 D N -0.265 120.131 120.400 -0.007 0.000 3.453 262 D HA 0.015 4.643 4.640 -0.020 0.000 0.312 262 D C 0.282 176.607 176.300 0.042 0.000 1.349 262 D CA -0.183 53.858 54.000 0.067 0.000 0.739 262 D CB 0.372 41.227 40.800 0.091 0.000 1.312 262 D HN 0.024 nan 8.370 nan 0.000 0.628 263 T N -0.394 114.180 114.554 0.034 0.000 2.913 263 T HA 0.567 4.905 4.350 -0.020 0.000 0.297 263 T C -1.885 172.843 174.700 0.047 0.000 1.029 263 T CA -1.156 60.960 62.100 0.027 0.000 1.104 263 T CB 1.230 70.105 68.868 0.012 0.000 0.964 263 T HN 0.037 nan 8.240 nan 0.000 0.532 264 P HA 0.311 nan 4.420 nan 0.000 0.271 264 P C -0.789 176.541 177.300 0.051 0.000 1.216 264 P CA -0.535 62.589 63.100 0.040 0.000 0.776 264 P CB 0.475 32.191 31.700 0.027 0.000 0.881 265 A N 2.798 125.650 122.820 0.053 0.000 2.527 265 A HA 0.281 4.589 4.320 -0.020 0.000 0.313 265 A C 0.494 178.106 177.584 0.046 0.000 1.410 265 A CA -0.350 51.721 52.037 0.058 0.000 1.060 265 A CB -0.599 18.436 19.000 0.058 0.000 1.137 265 A HN 0.602 nan 8.150 nan 0.000 0.542 266 D N 1.192 121.620 120.400 0.047 0.000 2.582 266 D HA 0.292 4.920 4.640 -0.020 0.000 0.246 266 D C 0.839 177.162 176.300 0.039 0.000 1.334 266 D CA 0.517 54.539 54.000 0.037 0.000 0.805 266 D CB -0.199 40.619 40.800 0.030 0.000 1.087 266 D HN 1.044 nan 8.370 nan 0.000 0.499 267 G N 0.857 109.685 108.800 0.048 0.000 2.195 267 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.224 267 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.224 267 G C -0.036 174.901 174.900 0.062 0.000 0.990 267 G CA 0.191 45.320 45.100 0.048 0.000 0.639 267 G HN 0.723 nan 8.290 nan 0.000 0.514 268 Q N -0.817 119.026 119.800 0.071 0.000 2.389 268 Q HA 0.731 5.059 4.340 -0.020 0.000 0.277 268 Q C -0.979 175.102 176.000 0.134 0.000 1.082 268 Q CA -1.356 54.502 55.803 0.093 0.000 0.810 268 Q CB 2.032 30.803 28.738 0.054 0.000 1.374 268 Q HN 0.578 nan 8.270 nan 0.000 0.422 269 F N 2.053 122.010 119.950 0.011 0.000 2.420 269 F HA 0.468 4.982 4.527 -0.021 0.000 0.352 269 F C -0.679 175.119 175.800 -0.004 0.000 1.108 269 F CA -0.705 57.296 58.000 0.002 0.000 1.162 269 F CB 1.083 40.083 39.000 -0.000 0.000 1.118 269 F HN 0.579 nan 8.300 nan 0.000 0.510 270 R N 7.494 127.637 120.500 -0.595 0.000 2.272 270 R HA 0.203 4.531 4.340 -0.020 0.000 0.323 270 R C 1.182 176.918 176.300 -0.940 0.000 1.002 270 R CA -0.398 55.326 56.100 -0.626 0.000 0.900 270 R CB 1.185 31.339 30.300 -0.243 0.000 1.151 270 R HN 0.978 nan 8.270 nan 0.000 0.507 271 M N 2.375 121.225 119.600 -1.250 0.000 2.108 271 M HA -0.129 4.339 4.480 -0.020 0.000 0.261 271 M C -0.531 175.337 176.300 -0.720 0.000 1.066 271 M CA 1.952 56.647 55.300 -1.009 0.000 1.107 271 M CB 0.297 32.344 32.600 -0.921 0.000 1.356 271 M HN 0.394 nan 8.290 nan 0.000 0.406 272 Y N -0.626 119.560 120.300 -0.190 0.000 2.524 272 Y HA 0.702 5.240 4.550 -0.021 0.000 0.344 272 Y C -0.457 175.377 175.900 -0.109 0.000 1.012 272 Y CA -1.093 56.944 58.100 -0.104 0.000 1.068 272 Y CB 1.688 40.118 38.460 -0.051 0.000 1.249 272 Y HN 0.061 nan 8.280 nan 0.000 0.468 273 A N 1.234 124.103 122.820 0.082 0.000 2.547 273 A HA 0.616 4.924 4.320 -0.020 0.000 0.298 273 A C 0.112 177.687 177.584 -0.015 0.000 1.062 273 A CA -0.215 51.828 52.037 0.009 0.000 0.748 273 A CB 0.495 19.476 19.000 -0.031 0.000 1.288 273 A HN 1.557 nan 8.150 nan 0.000 0.396 274 G N 1.430 110.215 108.800 -0.024 0.000 2.596 274 G HA2 0.428 4.376 3.960 -0.020 0.000 0.295 274 G HA3 0.428 4.376 3.960 -0.020 0.000 0.295 274 G C 1.615 176.477 174.900 -0.063 0.000 1.240 274 G CA 1.612 46.684 45.100 -0.048 0.000 0.985 274 G HN 3.254 nan 8.290 nan 0.000 0.555 275 G N -3.495 105.242 108.800 -0.105 0.000 2.730 275 G HA2 0.342 4.290 3.960 -0.020 0.000 0.686 275 G HA3 0.342 4.290 3.960 -0.020 0.000 0.686 275 G C -0.080 174.738 174.900 -0.136 0.000 1.343 275 G CA 0.402 45.414 45.100 -0.146 0.000 0.826 275 G HN 2.008 nan 8.290 nan 0.000 0.582 276 T N 1.940 116.366 114.554 -0.213 0.000 2.799 276 T HA 0.496 4.834 4.350 -0.020 0.000 0.296 276 T C 1.377 176.058 174.700 -0.032 0.000 0.947 276 T CA 0.719 62.730 62.100 -0.148 0.000 1.141 276 T CB 0.523 69.231 68.868 -0.267 0.000 0.891 276 T HN 1.409 nan 8.240 nan 0.000 0.533 277 T N 2.005 116.529 114.554 -0.050 0.000 2.802 277 T HA 0.102 4.440 4.350 -0.020 0.000 0.305 277 T C 1.337 175.958 174.700 -0.132 0.000 1.053 277 T CA -0.534 61.524 62.100 -0.070 0.000 1.058 277 T CB 0.701 69.521 68.868 -0.080 0.000 0.988 277 T HN 0.598 nan 8.240 nan 0.000 0.539 278 Q N 0.126 119.788 119.800 -0.230 0.000 2.224 278 Q HA -0.094 4.234 4.340 -0.020 0.000 0.203 278 Q C 2.159 177.900 176.000 -0.432 0.000 0.970 278 Q CA 1.366 56.845 55.803 -0.540 0.000 0.865 278 Q CB -0.116 28.367 28.738 -0.425 0.000 0.922 278 Q HN 0.758 nan 8.270 nan 0.000 0.445 279 E N 0.907 120.980 120.200 -0.212 0.000 2.106 279 E HA -0.156 4.182 4.350 -0.020 0.000 0.192 279 E C 1.502 178.026 176.600 -0.127 0.000 0.984 279 E CA 0.951 57.268 56.400 -0.139 0.000 0.806 279 E CB 0.124 29.770 29.700 -0.090 0.000 0.750 279 E HN 0.355 nan 8.360 nan 0.000 0.458 280 E N -0.496 119.635 120.200 -0.116 0.000 2.150 280 E HA -0.123 4.215 4.350 -0.020 0.000 0.193 280 E C 1.726 178.289 176.600 -0.062 0.000 0.985 280 E CA 0.718 57.075 56.400 -0.072 0.000 0.814 280 E CB 0.002 29.678 29.700 -0.039 0.000 0.752 280 E HN 0.213 nan 8.360 nan 0.000 0.466 281 M N 0.556 120.083 119.600 -0.123 0.000 2.254 281 M HA -0.075 4.393 4.480 -0.020 0.000 0.265 281 M C 1.788 178.039 176.300 -0.081 0.000 1.066 281 M CA 1.401 56.646 55.300 -0.091 0.000 1.123 281 M CB -0.353 32.068 32.600 -0.297 0.000 1.388 281 M HN -0.035 nan 8.290 nan 0.000 0.425 282 K N -0.334 119.985 120.400 -0.135 0.000 2.116 282 K HA -0.137 4.171 4.320 -0.020 0.000 0.203 282 K C 1.337 177.873 176.600 -0.107 0.000 1.052 282 K CA 1.253 57.519 56.287 -0.035 0.000 0.952 282 K CB -0.076 32.419 32.500 -0.007 0.000 0.729 282 K HN 0.160 nan 8.250 nan 0.000 0.446 283 D N 0.237 120.563 120.400 -0.124 0.000 2.340 283 D HA 0.075 4.703 4.640 -0.020 0.000 0.220 283 D C 1.465 177.650 176.300 -0.192 0.000 1.039 283 D CA 0.258 54.177 54.000 -0.135 0.000 0.866 283 D CB 0.257 41.001 40.800 -0.093 0.000 0.913 283 D HN 0.154 nan 8.370 nan 0.000 0.523 284 A N 1.087 123.751 122.820 -0.260 0.000 1.978 284 A HA -0.076 4.232 4.320 -0.020 0.000 0.220 284 A C -0.240 176.963 177.584 -0.635 0.000 1.170 284 A CA 0.924 52.748 52.037 -0.355 0.000 0.636 284 A CB -1.418 17.387 19.000 -0.324 0.000 0.810 284 A HN 0.267 nan 8.150 nan 0.000 0.448 285 P HA -0.116 nan 4.420 nan 0.000 0.221 285 P C 0.461 177.694 177.300 -0.112 0.000 1.145 285 P CA 1.297 63.958 63.100 -0.732 0.000 0.795 285 P CB -0.344 30.904 31.700 -0.754 0.000 0.775 286 N N -0.820 117.807 118.700 -0.123 0.000 2.461 286 N HA 0.095 4.823 4.740 -0.020 0.000 0.188 286 N C 0.547 176.048 175.510 -0.015 0.000 1.134 286 N CA -0.264 52.761 53.050 -0.041 0.000 0.878 286 N CB -0.157 38.290 38.487 -0.067 0.000 0.972 286 N HN 0.095 nan 8.380 nan 0.000 0.456 287 A N 0.389 123.212 122.820 0.006 0.000 2.445 287 A HA 0.128 4.436 4.320 -0.020 0.000 0.242 287 A C 1.273 178.745 177.584 -0.187 0.000 1.075 287 A CA -0.279 51.731 52.037 -0.045 0.000 0.777 287 A CB 0.221 19.237 19.000 0.026 0.000 1.013 287 A HN 0.216 nan 8.150 nan 0.000 0.493 288 L N 0.752 121.886 121.223 -0.149 0.000 2.081 288 L HA -0.143 4.185 4.340 -0.020 0.000 0.212 288 L C 1.186 177.872 176.870 -0.306 0.000 1.080 288 L CA 1.527 56.267 54.840 -0.166 0.000 0.754 288 L CB -0.442 41.560 42.059 -0.094 0.000 0.893 288 L HN 0.839 nan 8.230 nan 0.000 0.433 289 N N -2.582 115.903 118.700 -0.358 0.000 3.261 289 N HA 0.247 4.975 4.740 -0.020 0.000 0.248 289 N C -1.435 174.022 175.510 -0.088 0.000 1.498 289 N CA -0.383 52.462 53.050 -0.342 0.000 0.884 289 N CB 1.715 40.130 38.487 -0.120 0.000 1.428 289 N HN -0.329 nan 8.380 nan 0.000 0.517 290 T N 0.321 114.955 114.554 0.133 0.000 2.879 290 T HA 0.479 4.817 4.350 -0.020 0.000 0.290 290 T C -0.838 173.947 174.700 0.143 0.000 0.993 290 T CA -0.348 61.901 62.100 0.248 0.000 0.975 290 T CB 1.451 70.590 68.868 0.452 0.000 0.981 290 T HN 0.177 nan 8.240 nan 0.000 0.439 291 V N 4.967 124.955 119.914 0.123 0.000 2.394 291 V HA 0.431 4.539 4.120 -0.020 0.000 0.282 291 V C -0.175 175.963 176.094 0.072 0.000 1.031 291 V CA -0.761 61.595 62.300 0.093 0.000 0.881 291 V CB 1.190 33.087 31.823 0.124 0.000 0.982 291 V HN 0.705 nan 8.190 nan 0.000 0.451 292 L N 6.114 127.347 121.223 0.016 0.000 2.264 292 L HA 0.381 4.709 4.340 -0.020 0.000 0.287 292 L C 1.096 177.919 176.870 -0.079 0.000 1.039 292 L CA -0.320 54.488 54.840 -0.055 0.000 0.829 292 L CB 0.996 43.000 42.059 -0.093 0.000 1.211 292 L HN 0.598 nan 8.230 nan 0.000 0.427 293 L N 2.130 123.291 121.223 -0.104 0.000 2.201 293 L HA -0.080 4.248 4.340 -0.020 0.000 0.212 293 L C 0.775 177.550 176.870 -0.157 0.000 1.105 293 L CA 1.301 56.060 54.840 -0.134 0.000 0.775 293 L CB -0.148 41.807 42.059 -0.173 0.000 0.913 293 L HN 0.716 nan 8.230 nan 0.000 0.440 294 Q N -0.279 119.380 119.800 -0.236 0.000 3.064 294 Q HA 0.174 4.502 4.340 -0.020 0.000 0.258 294 Q C -1.743 174.059 176.000 -0.330 0.000 0.972 294 Q CA -1.390 54.260 55.803 -0.256 0.000 0.761 294 Q CB 1.556 30.081 28.738 -0.355 0.000 1.281 294 Q HN 0.042 nan 8.270 nan 0.000 0.455 295 P HA -0.157 nan 4.420 nan 0.000 0.217 295 P C 0.516 177.677 177.300 -0.231 0.000 1.151 295 P CA 0.971 63.933 63.100 -0.231 0.000 0.828 295 P CB 0.150 31.697 31.700 -0.255 0.000 0.788 296 W N 0.948 122.224 121.300 -0.041 0.000 2.632 296 W HA -0.091 4.555 4.660 -0.023 0.000 0.248 296 W C 1.991 178.530 176.519 0.035 0.000 1.259 296 W CA 0.915 58.285 57.345 0.041 0.000 1.288 296 W CB -0.725 28.825 29.460 0.150 0.000 1.136 296 W HN 0.302 nan 8.180 nan 0.000 0.640 297 H N -2.443 116.699 119.070 0.120 0.000 2.510 297 H HA 0.367 4.916 4.556 -0.012 0.000 0.266 297 H C 0.282 175.637 175.328 0.044 0.000 1.146 297 H CA -0.182 55.897 56.048 0.052 0.000 0.993 297 H CB -0.497 29.254 29.762 -0.017 0.000 1.727 297 H HN 0.189 nan 8.280 nan 0.000 0.590 298 L N 0.974 122.176 121.223 -0.035 0.000 3.347 298 L HA 0.221 4.549 4.340 -0.020 0.000 0.306 298 L C 1.100 177.969 176.870 -0.001 0.000 1.301 298 L CA 0.027 54.862 54.840 -0.008 0.000 0.985 298 L CB 0.858 42.837 42.059 -0.135 0.000 1.400 298 L HN 0.163 nan 8.230 nan 0.000 0.601 299 E N 0.505 120.710 120.200 0.010 0.000 2.072 299 E HA -0.202 4.136 4.350 -0.020 0.000 0.191 299 E C 1.842 178.453 176.600 0.018 0.000 0.985 299 E CA 1.019 57.411 56.400 -0.014 0.000 0.801 299 E CB 0.311 30.006 29.700 -0.008 0.000 0.750 299 E HN 0.299 nan 8.360 nan 0.000 0.452 300 K N 0.136 120.567 120.400 0.053 0.000 2.057 300 K HA -0.126 4.182 4.320 -0.020 0.000 0.207 300 K C 2.119 178.766 176.600 0.078 0.000 1.049 300 K CA 1.487 57.809 56.287 0.058 0.000 0.931 300 K CB 0.001 32.537 32.500 0.061 0.000 0.714 300 K HN 0.042 nan 8.250 nan 0.000 0.440 301 T N 0.937 115.559 114.554 0.113 0.000 2.788 301 T HA -0.147 4.191 4.350 -0.020 0.000 0.268 301 T C 1.703 176.450 174.700 0.078 0.000 1.044 301 T CA 1.341 63.536 62.100 0.157 0.000 1.139 301 T CB -0.040 68.976 68.868 0.246 0.000 0.867 301 T HN 0.293 nan 8.240 nan 0.000 0.454 302 K N 1.006 121.421 120.400 0.025 0.000 2.026 302 K HA -0.098 4.210 4.320 -0.020 0.000 0.208 302 K C 2.219 178.800 176.600 -0.031 0.000 1.048 302 K CA 1.257 57.532 56.287 -0.020 0.000 0.929 302 K CB -0.017 32.452 32.500 -0.051 0.000 0.713 302 K HN 0.214 nan 8.250 nan 0.000 0.439 303 K N -0.400 119.996 120.400 -0.008 0.000 2.147 303 K HA -0.162 4.146 4.320 -0.020 0.000 0.205 303 K C 2.018 178.605 176.600 -0.021 0.000 1.049 303 K CA 1.359 57.640 56.287 -0.011 0.000 0.936 303 K CB -0.196 32.313 32.500 0.015 0.000 0.722 303 K HN 0.157 nan 8.250 nan 0.000 0.446 304 F N 0.848 120.702 119.950 -0.160 0.000 2.187 304 F HA -0.114 4.402 4.527 -0.019 0.000 0.295 304 F C 2.071 177.614 175.800 -0.427 0.000 1.091 304 F CA 0.685 58.535 58.000 -0.250 0.000 1.308 304 F CB -0.249 38.593 39.000 -0.263 0.000 1.030 304 F HN -0.243 nan 8.300 nan 0.000 0.487 305 V N 0.240 119.873 119.914 -0.469 0.000 2.548 305 V HA -0.194 3.914 4.120 -0.020 0.000 0.249 305 V C 2.005 177.896 176.094 -0.338 0.000 1.055 305 V CA 2.300 64.188 62.300 -0.687 0.000 1.065 305 V CB -0.327 31.261 31.823 -0.392 0.000 0.681 305 V HN 0.430 nan 8.190 nan 0.000 0.462 306 E N -0.032 120.058 120.200 -0.183 0.000 2.076 306 E HA -0.045 4.293 4.350 -0.020 0.000 0.190 306 E C 2.113 178.639 176.600 -0.122 0.000 0.979 306 E CA 1.090 57.438 56.400 -0.087 0.000 0.807 306 E CB -0.403 29.269 29.700 -0.048 0.000 0.761 306 E HN 0.693 nan 8.360 nan 0.000 0.454 307 G N 0.327 109.018 108.800 -0.182 0.000 2.395 307 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.214 307 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.214 307 G C 1.581 176.348 174.900 -0.222 0.000 1.177 307 G CA 0.972 45.975 45.100 -0.161 0.000 0.794 307 G HN 0.144 nan 8.290 nan 0.000 0.532 308 T N -0.477 113.808 114.554 -0.449 0.000 2.953 308 T HA 0.009 4.347 4.350 -0.020 0.000 0.247 308 T C 1.875 176.469 174.700 -0.178 0.000 1.029 308 T CA 0.399 62.249 62.100 -0.417 0.000 1.144 308 T CB -0.075 68.267 68.868 -0.878 0.000 0.870 308 T HN 0.359 nan 8.240 nan 0.000 0.446 309 W N 1.830 122.819 121.300 -0.519 0.000 2.678 309 W HA 0.329 4.978 4.660 -0.018 0.000 0.256 309 W C 0.550 176.877 176.519 -0.320 0.000 1.280 309 W CA -0.360 56.705 57.345 -0.467 0.000 1.345 309 W CB -0.371 28.634 29.460 -0.758 0.000 1.118 309 W HN 0.115 nan 8.180 nan 0.000 0.629 310 K N -0.115 120.278 120.400 -0.012 0.000 3.117 310 K HA -0.244 4.064 4.320 -0.020 0.000 0.269 310 K C -0.421 176.298 176.600 0.198 0.000 1.098 310 K CA 0.799 57.121 56.287 0.058 0.000 0.785 310 K CB -2.552 29.981 32.500 0.055 0.000 1.242 310 K HN 0.443 nan 8.250 nan 0.000 0.491 311 H N 0.486 119.610 119.070 0.089 0.000 2.481 311 H HA 0.229 4.773 4.556 -0.020 0.000 0.339 311 H C 0.222 175.574 175.328 0.041 0.000 1.131 311 H CA -0.605 55.496 56.048 0.090 0.000 1.301 311 H CB 0.960 30.819 29.762 0.161 0.000 1.476 311 H HN 0.058 nan 8.280 nan 0.000 0.529 312 E N 2.616 122.896 120.200 0.134 0.000 2.136 312 E HA 0.118 4.456 4.350 -0.020 0.000 0.246 312 E C -0.621 176.005 176.600 0.042 0.000 1.017 312 E CA -0.434 56.003 56.400 0.061 0.000 0.883 312 E CB 0.745 30.462 29.700 0.029 0.000 1.199 312 E HN 0.268 nan 8.360 nan 0.000 0.447 313 V N 4.640 124.585 119.914 0.052 0.000 2.475 313 V HA -0.017 4.091 4.120 -0.020 0.000 0.292 313 V C -1.836 174.253 176.094 -0.007 0.000 1.003 313 V CA -0.975 61.344 62.300 0.031 0.000 1.120 313 V CB -0.379 31.457 31.823 0.023 0.000 0.937 313 V HN 0.472 nan 8.190 nan 0.000 0.476 314 P HA 0.134 nan 4.420 nan 0.000 0.269 314 P C -0.458 176.812 177.300 -0.051 0.000 1.209 314 P CA -0.531 62.551 63.100 -0.031 0.000 0.776 314 P CB 0.450 32.131 31.700 -0.032 0.000 0.876 315 K N 3.310 123.673 120.400 -0.061 0.000 2.142 315 K HA 0.263 4.571 4.320 -0.020 0.000 0.250 315 K C -0.971 175.567 176.600 -0.104 0.000 1.148 315 K CA 0.201 56.434 56.287 -0.089 0.000 1.040 315 K CB -1.207 31.246 32.500 -0.078 0.000 1.569 315 K HN 0.389 nan 8.250 nan 0.000 0.361 316 L N 3.384 124.542 121.223 -0.109 0.000 2.341 316 L HA 0.415 4.743 4.340 -0.020 0.000 0.278 316 L C -0.019 176.735 176.870 -0.194 0.000 1.005 316 L CA -1.085 53.684 54.840 -0.118 0.000 0.818 316 L CB 1.909 43.960 42.059 -0.013 0.000 1.259 316 L HN 0.566 nan 8.230 nan 0.000 0.418 317 N N 1.625 120.108 118.700 -0.362 0.000 2.347 317 N HA 0.316 5.044 4.740 -0.020 0.000 0.253 317 N C -0.113 175.256 175.510 -0.234 0.000 1.274 317 N CA -0.589 52.161 53.050 -0.501 0.000 0.941 317 N CB 0.929 38.553 38.487 -1.439 0.000 1.200 317 N HN 0.484 nan 8.380 nan 0.000 0.514 318 I N 2.183 122.700 120.570 -0.088 0.000 2.752 318 I HA 0.027 4.185 4.170 -0.020 0.000 0.289 318 I C -1.848 174.322 176.117 0.089 0.000 1.197 318 I CA -1.377 59.939 61.300 0.026 0.000 1.432 318 I CB 0.693 38.773 38.000 0.134 0.000 1.359 318 I HN 0.431 nan 8.210 nan 0.000 0.571 319 P HA 0.113 nan 4.420 nan 0.000 0.241 319 P C -0.929 176.296 177.300 -0.124 0.000 1.760 319 P CA 0.292 63.309 63.100 -0.139 0.000 1.081 319 P CB -0.068 31.272 31.700 -0.600 0.000 1.975 320 M N 1.572 121.199 119.600 0.044 0.000 2.326 320 M HA 0.562 5.030 4.480 -0.020 0.000 0.306 320 M C 0.464 176.655 176.300 -0.183 0.000 1.054 320 M CA 0.202 55.442 55.300 -0.100 0.000 0.922 320 M CB 2.568 35.146 32.600 -0.035 0.000 1.632 320 M HN 0.425 nan 8.290 nan 0.000 0.436 321 G N 1.362 109.916 108.800 -0.410 0.000 2.728 321 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.294 321 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.294 321 G C -0.379 174.441 174.900 -0.135 0.000 1.342 321 G CA -0.308 44.556 45.100 -0.392 0.000 0.866 321 G HN 0.699 nan 8.290 nan 0.000 0.534 322 L N -0.290 120.961 121.223 0.045 0.000 2.007 322 L HA 0.178 4.506 4.340 -0.020 0.000 0.205 322 L C 2.486 179.450 176.870 0.157 0.000 1.073 322 L CA 2.936 57.870 54.840 0.156 0.000 0.744 322 L CB -0.808 41.344 42.059 0.154 0.000 0.898 322 L HN 0.642 nan 8.230 nan 0.000 0.435 323 D N -1.122 119.328 120.400 0.083 0.000 2.117 323 D HA -0.214 4.414 4.640 -0.020 0.000 0.197 323 D C 1.950 178.449 176.300 0.331 0.000 0.987 323 D CA 1.278 55.375 54.000 0.161 0.000 0.829 323 D CB -0.283 40.587 40.800 0.117 0.000 0.961 323 D HN 0.428 nan 8.370 nan 0.000 0.460 324 W N 0.877 122.203 121.300 0.043 0.000 2.678 324 W HA 0.081 4.728 4.660 -0.022 0.000 0.256 324 W C 2.138 178.660 176.519 0.004 0.000 1.280 324 W CA 0.382 57.742 57.345 0.026 0.000 1.345 324 W CB -1.166 28.296 29.460 0.003 0.000 1.118 324 W HN -0.067 nan 8.180 nan 0.000 0.629 325 T N -0.174 114.463 114.554 0.138 0.000 2.942 325 T HA -0.116 4.222 4.350 -0.020 0.000 0.265 325 T C 1.221 175.965 174.700 0.074 0.000 1.062 325 T CA 1.412 63.482 62.100 -0.050 0.000 1.139 325 T CB -0.109 68.478 68.868 -0.468 0.000 0.883 325 T HN -0.052 nan 8.240 nan 0.000 0.468 326 D N 1.699 122.210 120.400 0.185 0.000 2.084 326 D HA -0.083 4.545 4.640 -0.020 0.000 0.194 326 D C 2.169 178.568 176.300 0.165 0.000 0.990 326 D CA 1.090 55.221 54.000 0.218 0.000 0.826 326 D CB -0.256 40.670 40.800 0.210 0.000 0.971 326 D HN 0.477 nan 8.370 nan 0.000 0.453 327 E N -0.351 119.957 120.200 0.180 0.000 2.160 327 E HA -0.173 4.165 4.350 -0.020 0.000 0.195 327 E C 1.933 178.600 176.600 0.111 0.000 0.991 327 E CA 0.442 56.921 56.400 0.132 0.000 0.810 327 E CB -0.191 29.592 29.700 0.138 0.000 0.742 327 E HN 0.249 nan 8.360 nan 0.000 0.466 328 F N 1.363 121.310 119.950 -0.004 0.000 2.084 328 F HA -0.158 4.357 4.527 -0.019 0.000 0.296 328 F C 1.905 177.684 175.800 -0.035 0.000 1.111 328 F CA 1.326 59.303 58.000 -0.038 0.000 1.224 328 F CB -0.198 38.764 39.000 -0.065 0.000 0.991 328 F HN -0.110 nan 8.300 nan 0.000 0.471 329 L N -0.216 120.981 121.223 -0.043 0.000 2.083 329 L HA -0.242 4.086 4.340 -0.020 0.000 0.209 329 L C 2.519 179.307 176.870 -0.138 0.000 1.083 329 L CA 1.411 56.162 54.840 -0.149 0.000 0.752 329 L CB -0.716 41.367 42.059 0.040 0.000 0.899 329 L HN 0.275 nan 8.230 nan 0.000 0.433 330 M N -0.559 119.007 119.600 -0.056 0.000 2.229 330 M HA -0.185 4.283 4.480 -0.020 0.000 0.264 330 M C 2.267 178.517 176.300 -0.084 0.000 1.063 330 M CA 1.461 56.736 55.300 -0.043 0.000 1.114 330 M CB -0.254 32.348 32.600 0.003 0.000 1.387 330 M HN 0.018 nan 8.290 nan 0.000 0.420 331 K N 0.522 120.849 120.400 -0.123 0.000 2.057 331 K HA -0.049 4.259 4.320 -0.020 0.000 0.206 331 K C 1.636 178.130 176.600 -0.177 0.000 1.050 331 K CA 1.038 57.246 56.287 -0.131 0.000 0.935 331 K CB -0.297 32.124 32.500 -0.131 0.000 0.715 331 K HN 0.093 nan 8.250 nan 0.000 0.439 332 V N 0.274 120.009 119.914 -0.298 0.000 2.407 332 V HA -0.219 3.889 4.120 -0.020 0.000 0.248 332 V C 2.303 178.297 176.094 -0.166 0.000 1.055 332 V CA 1.993 64.118 62.300 -0.292 0.000 1.049 332 V CB -0.507 31.024 31.823 -0.487 0.000 0.662 332 V HN 0.435 nan 8.190 nan 0.000 0.455 333 S N 0.829 116.448 115.700 -0.135 0.000 2.348 333 S HA -0.252 4.206 4.470 -0.020 0.000 0.221 333 S C 2.028 176.591 174.600 -0.061 0.000 1.033 333 S CA 2.039 60.193 58.200 -0.077 0.000 1.010 333 S CB -0.221 62.948 63.200 -0.053 0.000 0.891 333 S HN 0.892 nan 8.310 nan 0.000 0.442 334 E N 0.155 120.318 120.200 -0.062 0.000 2.358 334 E HA 0.052 4.390 4.350 -0.020 0.000 0.195 334 E C 1.878 178.448 176.600 -0.050 0.000 1.010 334 E CA 0.796 57.168 56.400 -0.047 0.000 0.856 334 E CB -0.334 29.343 29.700 -0.038 0.000 0.795 334 E HN 0.597 nan 8.360 nan 0.000 0.504 335 I N 1.639 122.170 120.570 -0.065 0.000 2.333 335 I HA -0.181 3.977 4.170 -0.020 0.000 0.246 335 I C 2.417 178.503 176.117 -0.051 0.000 1.106 335 I CA 1.312 62.575 61.300 -0.060 0.000 1.411 335 I CB -0.168 37.788 38.000 -0.074 0.000 1.082 335 I HN 0.255 nan 8.210 nan 0.000 0.420 336 S N 0.289 115.958 115.700 -0.052 0.000 2.470 336 S HA 0.122 4.580 4.470 -0.020 0.000 0.225 336 S C 1.765 176.348 174.600 -0.029 0.000 1.006 336 S CA 0.477 58.655 58.200 -0.037 0.000 0.934 336 S CB 0.175 63.356 63.200 -0.033 0.000 0.778 336 S HN 0.579 nan 8.310 nan 0.000 0.517 337 G N 0.357 109.138 108.800 -0.031 0.000 2.160 337 G HA2 -0.265 3.683 3.960 -0.020 0.000 0.251 337 G HA3 -0.265 3.683 3.960 -0.020 0.000 0.251 337 G C -0.177 174.712 174.900 -0.018 0.000 1.008 337 G CA 0.326 45.412 45.100 -0.023 0.000 0.724 337 G HN 0.652 nan 8.290 nan 0.000 0.514 338 Q N 0.737 120.525 119.800 -0.022 0.000 2.257 338 Q HA 0.563 4.890 4.340 -0.020 0.000 0.255 338 Q C -1.878 174.113 176.000 -0.015 0.000 0.920 338 Q CA -1.992 53.802 55.803 -0.014 0.000 0.927 338 Q CB 1.940 30.671 28.738 -0.012 0.000 1.229 338 Q HN 0.304 nan 8.270 nan 0.000 0.433 339 P HA 0.117 nan 4.420 nan 0.000 0.274 339 P C -0.570 176.732 177.300 0.002 0.000 1.231 339 P CA -0.112 62.986 63.100 -0.003 0.000 0.790 339 P CB 0.812 32.513 31.700 0.001 0.000 0.951 340 I N 4.169 124.743 120.570 0.008 0.000 2.505 340 I HA 0.092 4.250 4.170 -0.020 0.000 0.287 340 I C -1.189 174.944 176.117 0.027 0.000 1.104 340 I CA -1.646 59.667 61.300 0.023 0.000 1.387 340 I CB 0.146 38.169 38.000 0.038 0.000 1.404 340 I HN 0.260 nan 8.210 nan 0.000 0.528 341 P HA 0.052 nan 4.420 nan 0.000 0.272 341 P C 0.435 177.750 177.300 0.026 0.000 1.240 341 P CA -0.328 62.787 63.100 0.025 0.000 0.791 341 P CB 0.978 32.694 31.700 0.027 0.000 0.978 342 A N 1.821 124.651 122.820 0.017 0.000 2.024 342 A HA -0.186 4.121 4.320 -0.020 0.000 0.220 342 A C 2.258 179.848 177.584 0.011 0.000 1.164 342 A CA 2.175 54.218 52.037 0.011 0.000 0.643 342 A CB -1.565 17.439 19.000 0.006 0.000 0.806 342 A HN 0.702 nan 8.150 nan 0.000 0.451 343 S N -0.002 115.710 115.700 0.020 0.000 2.368 343 S HA -0.073 4.385 4.470 -0.020 0.000 0.224 343 S C 1.830 176.452 174.600 0.036 0.000 1.029 343 S CA 1.424 59.639 58.200 0.024 0.000 0.988 343 S CB -0.651 62.567 63.200 0.029 0.000 0.838 343 S HN 0.458 nan 8.310 nan 0.000 0.462 344 L N 1.108 122.369 121.223 0.063 0.000 2.179 344 L HA -0.017 4.311 4.340 -0.020 0.000 0.208 344 L C 2.860 179.763 176.870 0.054 0.000 1.096 344 L CA 1.286 56.199 54.840 0.122 0.000 0.779 344 L CB -1.048 41.115 42.059 0.173 0.000 0.922 344 L HN 0.356 nan 8.230 nan 0.000 0.443 345 T N -0.461 114.105 114.554 0.019 0.000 2.788 345 T HA -0.233 4.105 4.350 -0.020 0.000 0.268 345 T C 1.897 176.549 174.700 -0.081 0.000 1.044 345 T CA 1.473 63.555 62.100 -0.030 0.000 1.139 345 T CB -0.032 68.831 68.868 -0.008 0.000 0.867 345 T HN 0.227 nan 8.240 nan 0.000 0.454 346 K N 1.097 121.465 120.400 -0.054 0.000 2.025 346 K HA -0.067 4.241 4.320 -0.020 0.000 0.207 346 K C 2.345 178.885 176.600 -0.099 0.000 1.049 346 K CA 1.347 57.597 56.287 -0.061 0.000 0.933 346 K CB -0.081 32.401 32.500 -0.030 0.000 0.714 346 K HN 0.316 nan 8.250 nan 0.000 0.438 347 E N 0.473 120.619 120.200 -0.092 0.000 2.160 347 E HA -0.249 4.089 4.350 -0.020 0.000 0.195 347 E C 2.132 178.532 176.600 -0.334 0.000 0.991 347 E CA 1.001 57.335 56.400 -0.110 0.000 0.810 347 E CB 0.040 29.752 29.700 0.020 0.000 0.742 347 E HN 0.228 nan 8.360 nan 0.000 0.466 348 R N -0.431 119.699 120.500 -0.616 0.000 2.075 348 R HA -0.091 4.237 4.340 -0.020 0.000 0.232 348 R C 2.317 178.376 176.300 -0.402 0.000 1.126 348 R CA 1.403 56.937 56.100 -0.944 0.000 0.963 348 R CB -0.403 29.407 30.300 -0.817 0.000 0.858 348 R HN 0.235 nan 8.270 nan 0.000 0.435 349 G N 0.628 109.285 108.800 -0.238 0.000 2.422 349 G HA2 -0.201 3.747 3.960 -0.020 0.000 0.218 349 G HA3 -0.201 3.747 3.960 -0.020 0.000 0.218 349 G C 1.360 176.202 174.900 -0.097 0.000 1.140 349 G CA 0.113 45.134 45.100 -0.131 0.000 0.775 349 G HN 0.263 nan 8.290 nan 0.000 0.545 350 R N -0.409 120.031 120.500 -0.100 0.000 2.090 350 R HA 0.070 4.398 4.340 -0.020 0.000 0.228 350 R C 2.395 178.666 176.300 -0.047 0.000 1.110 350 R CA 0.767 56.832 56.100 -0.058 0.000 0.973 350 R CB -0.740 29.533 30.300 -0.046 0.000 0.869 350 R HN 0.411 nan 8.270 nan 0.000 0.440 351 L N 1.144 122.320 121.223 -0.077 0.000 2.046 351 L HA -0.100 4.228 4.340 -0.020 0.000 0.208 351 L C 2.071 178.940 176.870 -0.001 0.000 1.077 351 L CA 1.533 56.356 54.840 -0.028 0.000 0.747 351 L CB -0.346 41.687 42.059 -0.044 0.000 0.896 351 L HN -0.153 nan 8.230 nan 0.000 0.432 352 V N 0.003 119.894 119.914 -0.038 0.000 2.515 352 V HA -0.239 3.869 4.120 -0.020 0.000 0.250 352 V C 2.287 178.380 176.094 -0.003 0.000 1.058 352 V CA 1.701 63.992 62.300 -0.015 0.000 1.064 352 V CB -0.765 31.035 31.823 -0.039 0.000 0.675 352 V HN 0.582 nan 8.190 nan 0.000 0.461 353 D N -0.104 120.289 120.400 -0.010 0.000 2.117 353 D HA -0.193 4.435 4.640 -0.020 0.000 0.198 353 D C 2.160 178.474 176.300 0.022 0.000 0.982 353 D CA 1.535 55.536 54.000 0.003 0.000 0.828 353 D CB -0.126 40.670 40.800 -0.007 0.000 0.967 353 D HN 0.347 nan 8.370 nan 0.000 0.464 354 M N -0.665 118.949 119.600 0.024 0.000 2.159 354 M HA -0.103 4.365 4.480 -0.020 0.000 0.263 354 M C 2.270 178.604 176.300 0.056 0.000 1.063 354 M CA 1.130 56.453 55.300 0.039 0.000 1.110 354 M CB -0.183 32.442 32.600 0.041 0.000 1.374 354 M HN 0.151 nan 8.290 nan 0.000 0.411 355 M N -0.410 119.225 119.600 0.058 0.000 2.159 355 M HA -0.158 4.310 4.480 -0.020 0.000 0.263 355 M C 2.324 178.682 176.300 0.098 0.000 1.063 355 M CA 2.104 57.439 55.300 0.059 0.000 1.110 355 M CB -0.650 31.972 32.600 0.037 0.000 1.374 355 M HN 0.429 nan 8.290 nan 0.000 0.411 356 T N -2.677 111.932 114.554 0.092 0.000 2.942 356 T HA -0.079 4.259 4.350 -0.020 0.000 0.265 356 T C 1.259 176.087 174.700 0.214 0.000 1.062 356 T CA 1.210 63.408 62.100 0.164 0.000 1.139 356 T CB -0.352 68.556 68.868 0.067 0.000 0.883 356 T HN 0.215 nan 8.240 nan 0.000 0.468 357 D N 1.413 121.874 120.400 0.101 0.000 2.224 357 D HA 0.065 4.693 4.640 -0.020 0.000 0.205 357 D C 1.967 178.287 176.300 0.034 0.000 0.965 357 D CA 0.862 54.896 54.000 0.056 0.000 0.852 357 D CB -0.141 40.685 40.800 0.044 0.000 0.947 357 D HN 0.432 nan 8.370 nan 0.000 0.494 358 S N -0.384 115.354 115.700 0.063 0.000 2.524 358 S HA -0.043 4.415 4.470 -0.020 0.000 0.215 358 S C 1.615 176.239 174.600 0.041 0.000 0.986 358 S CA -0.414 57.832 58.200 0.076 0.000 0.911 358 S CB -0.029 63.223 63.200 0.087 0.000 0.805 358 S HN 0.478 nan 8.310 nan 0.000 0.501 359 H N 1.815 120.891 119.070 0.010 0.000 2.457 359 H HA -0.096 4.448 4.556 -0.020 0.000 0.297 359 H C 1.877 177.191 175.328 -0.024 0.000 1.092 359 H CA 1.758 57.798 56.048 -0.013 0.000 1.309 359 H CB -1.081 28.655 29.762 -0.043 0.000 1.382 359 H HN 0.477 nan 8.280 nan 0.000 0.535 360 T N -2.781 111.448 114.554 -0.542 0.000 2.915 360 T HA -0.143 4.195 4.350 -0.020 0.000 0.269 360 T C 1.713 176.181 174.700 -0.386 0.000 1.071 360 T CA 0.938 62.736 62.100 -0.503 0.000 1.132 360 T CB -0.624 67.804 68.868 -0.732 0.000 0.878 360 T HN 0.560 nan 8.240 nan 0.000 0.479 361 W N 0.356 121.623 121.300 -0.055 0.000 2.704 361 W HA 0.489 5.136 4.660 -0.020 0.000 0.266 361 W C 1.977 178.514 176.519 0.031 0.000 1.266 361 W CA -0.660 56.680 57.345 -0.007 0.000 1.377 361 W CB 0.116 29.561 29.460 -0.025 0.000 1.082 361 W HN 0.149 nan 8.180 nan 0.000 0.608 362 L N -0.738 120.620 121.223 0.225 0.000 2.209 362 L HA -0.017 4.311 4.340 -0.020 0.000 0.207 362 L C 1.430 178.380 176.870 0.133 0.000 1.094 362 L CA 0.413 55.349 54.840 0.160 0.000 0.790 362 L CB -0.748 41.357 42.059 0.078 0.000 0.932 362 L HN -0.033 nan 8.230 nan 0.000 0.447 363 H N 0.841 119.934 119.070 0.039 0.000 3.070 363 H HA 0.002 4.547 4.556 -0.019 0.000 0.313 363 H C 1.037 176.409 175.328 0.074 0.000 0.997 363 H CA 1.164 57.232 56.048 0.035 0.000 1.438 363 H CB 0.790 30.586 29.762 0.056 0.000 1.455 363 H HN 0.358 nan 8.280 nan 0.000 0.575 364 G N 4.282 112.895 108.800 -0.312 0.000 2.184 364 G HA2 -0.291 3.657 3.960 -0.020 0.000 0.264 364 G HA3 -0.291 3.657 3.960 -0.020 0.000 0.264 364 G C 0.334 175.206 174.900 -0.047 0.000 0.975 364 G CA 0.450 45.458 45.100 -0.152 0.000 0.642 364 G HN 0.577 nan 8.290 nan 0.000 0.536 365 K N 0.929 121.314 120.400 -0.024 0.000 2.416 365 K HA 0.490 4.797 4.320 -0.020 0.000 0.283 365 K C 0.874 177.334 176.600 -0.232 0.000 1.037 365 K CA 0.059 56.281 56.287 -0.109 0.000 0.995 365 K CB 0.283 32.752 32.500 -0.052 0.000 0.938 365 K HN 0.409 nan 8.250 nan 0.000 0.475 366 R N 3.258 123.547 120.500 -0.352 0.000 2.265 366 R HA 0.374 4.702 4.340 -0.020 0.000 0.319 366 R C -0.739 175.294 176.300 -0.446 0.000 1.006 366 R CA -0.372 55.564 56.100 -0.274 0.000 0.880 366 R CB 0.625 30.825 30.300 -0.167 0.000 1.077 366 R HN 0.381 nan 8.270 nan 0.000 0.454 367 F N 0.870 120.848 119.950 0.046 0.000 2.551 367 F HA 0.564 5.078 4.527 -0.021 0.000 0.316 367 F C 0.189 176.051 175.800 0.104 0.000 1.089 367 F CA -0.996 57.062 58.000 0.097 0.000 0.915 367 F CB 1.987 41.039 39.000 0.087 0.000 1.186 367 F HN 0.453 nan 8.300 nan 0.000 0.456 368 A N 3.523 126.580 122.820 0.396 0.000 2.305 368 A HA 0.951 5.259 4.320 -0.020 0.000 0.322 368 A C -1.185 176.668 177.584 0.449 0.000 1.187 368 A CA -0.550 51.749 52.037 0.437 0.000 0.825 368 A CB 0.892 20.170 19.000 0.464 0.000 1.164 368 A HN 0.869 nan 8.150 nan 0.000 0.498 369 L N -1.080 120.416 121.223 0.455 0.000 2.518 369 L HA 0.996 5.324 4.340 -0.020 0.000 0.257 369 L C -1.007 176.182 176.870 0.530 0.000 0.980 369 L CA -0.718 54.337 54.840 0.359 0.000 0.837 369 L CB 1.078 43.227 42.059 0.149 0.000 1.410 369 L HN 0.984 nan 8.230 nan 0.000 0.410 370 W N 0.714 122.162 121.300 0.247 0.000 3.038 370 W HA 1.020 5.666 4.660 -0.022 0.000 0.347 370 W C -0.155 176.570 176.519 0.344 0.000 1.219 370 W CA -0.404 57.092 57.345 0.252 0.000 1.142 370 W CB 0.931 30.509 29.460 0.198 0.000 1.484 370 W HN 1.101 nan 8.180 nan 0.000 0.586 371 G N 0.147 109.268 108.800 0.536 0.000 2.350 371 G HA2 0.177 4.125 3.960 -0.020 0.000 0.282 371 G HA3 0.177 4.125 3.960 -0.020 0.000 0.282 371 G C -1.688 173.398 174.900 0.310 0.000 1.314 371 G CA -0.896 44.468 45.100 0.440 0.000 0.915 371 G HN 0.598 nan 8.290 nan 0.000 0.499 372 D N 0.718 121.278 120.400 0.267 0.000 2.357 372 D HA 0.395 5.023 4.640 -0.020 0.000 0.242 372 D C -1.165 175.165 176.300 0.051 0.000 1.153 372 D CA -1.194 52.862 54.000 0.092 0.000 0.918 372 D CB 1.316 42.149 40.800 0.055 0.000 1.181 372 D HN -0.005 nan 8.370 nan 0.000 0.435 373 P HA -0.112 nan 4.420 nan 0.000 0.215 373 P C 0.292 177.662 177.300 0.116 0.000 1.157 373 P CA 1.373 64.168 63.100 -0.507 0.000 0.868 373 P CB 0.296 31.537 31.700 -0.766 0.000 0.788 374 D N -1.749 118.808 120.400 0.262 0.000 2.123 374 D HA -0.125 4.503 4.640 -0.020 0.000 0.200 374 D C 1.588 178.084 176.300 0.327 0.000 0.976 374 D CA 0.603 54.818 54.000 0.358 0.000 0.831 374 D CB -0.817 40.154 40.800 0.285 0.000 0.974 374 D HN 0.067 nan 8.370 nan 0.000 0.469 375 F N 1.321 121.379 119.950 0.180 0.000 2.126 375 F HA -0.210 4.304 4.527 -0.021 0.000 0.299 375 F C 1.901 177.806 175.800 0.174 0.000 1.096 375 F CA 1.089 59.178 58.000 0.148 0.000 1.255 375 F CB -0.373 38.701 39.000 0.123 0.000 0.997 375 F HN -0.170 nan 8.300 nan 0.000 0.479 376 V N 2.042 121.987 119.914 0.052 0.000 2.358 376 V HA -0.337 3.771 4.120 -0.020 0.000 0.246 376 V C 2.527 178.692 176.094 0.119 0.000 1.047 376 V CA 2.145 64.460 62.300 0.025 0.000 1.035 376 V CB -0.804 31.211 31.823 0.319 0.000 0.658 376 V HN 0.605 nan 8.190 nan 0.000 0.452 377 M N 0.122 119.918 119.600 0.327 0.000 2.319 377 M HA 0.117 4.585 4.480 -0.020 0.000 0.265 377 M C 1.988 178.426 176.300 0.231 0.000 1.068 377 M CA 2.131 57.592 55.300 0.268 0.000 1.118 377 M CB -0.895 31.904 32.600 0.332 0.000 1.395 377 M HN 0.174 nan 8.290 nan 0.000 0.435 378 G N 1.233 110.167 108.800 0.223 0.000 2.430 378 G HA2 -0.068 3.880 3.960 -0.020 0.000 0.216 378 G HA3 -0.068 3.880 3.960 -0.020 0.000 0.216 378 G C 1.386 176.193 174.900 -0.154 0.000 1.146 378 G CA 0.420 45.572 45.100 0.087 0.000 0.793 378 G HN 0.394 nan 8.290 nan 0.000 0.537 379 L N 0.653 121.730 121.223 -0.243 0.000 2.131 379 L HA 0.166 4.494 4.340 -0.020 0.000 0.206 379 L C 2.800 179.549 176.870 -0.201 0.000 1.087 379 L CA 1.067 55.736 54.840 -0.286 0.000 0.767 379 L CB -0.282 41.447 42.059 -0.551 0.000 0.917 379 L HN 0.048 nan 8.230 nan 0.000 0.441 380 V N -0.186 119.632 119.914 -0.160 0.000 2.343 380 V HA -0.276 3.832 4.120 -0.020 0.000 0.247 380 V C 2.666 178.654 176.094 -0.176 0.000 1.051 380 V CA 1.923 64.149 62.300 -0.123 0.000 1.036 380 V CB -0.515 31.271 31.823 -0.061 0.000 0.654 380 V HN 0.457 nan 8.190 nan 0.000 0.451 381 K N 0.139 120.369 120.400 -0.283 0.000 2.032 381 K HA -0.207 4.101 4.320 -0.020 0.000 0.209 381 K C 1.924 178.343 176.600 -0.302 0.000 1.048 381 K CA 1.872 57.890 56.287 -0.448 0.000 0.927 381 K CB -0.659 31.154 32.500 -1.146 0.000 0.712 381 K HN 0.335 nan 8.250 nan 0.000 0.441 382 F N 0.820 120.526 119.950 -0.407 0.000 2.186 382 F HA 0.015 4.530 4.527 -0.021 0.000 0.299 382 F C 1.510 177.158 175.800 -0.254 0.000 1.090 382 F CA 1.095 58.910 58.000 -0.309 0.000 1.307 382 F CB -0.211 38.627 39.000 -0.270 0.000 1.019 382 F HN -0.007 nan 8.300 nan 0.000 0.489 383 L N -0.554 120.463 121.223 -0.342 0.000 2.093 383 L HA -0.228 4.099 4.340 -0.020 0.000 0.208 383 L C 2.440 179.115 176.870 -0.326 0.000 1.085 383 L CA 1.005 55.608 54.840 -0.395 0.000 0.755 383 L CB -0.704 41.185 42.059 -0.283 0.000 0.904 383 L HN 0.160 nan 8.230 nan 0.000 0.435 384 L N -0.588 120.492 121.223 -0.239 0.000 2.093 384 L HA -0.191 4.137 4.340 -0.020 0.000 0.208 384 L C 2.443 179.150 176.870 -0.272 0.000 1.085 384 L CA 1.202 55.929 54.840 -0.188 0.000 0.755 384 L CB -0.459 41.547 42.059 -0.089 0.000 0.904 384 L HN 0.291 nan 8.230 nan 0.000 0.435 385 E N 0.155 120.191 120.200 -0.272 0.000 2.204 385 E HA -0.164 4.174 4.350 -0.020 0.000 0.194 385 E C 2.124 178.534 176.600 -0.316 0.000 0.989 385 E CA 0.852 57.110 56.400 -0.236 0.000 0.824 385 E CB -0.026 29.594 29.700 -0.134 0.000 0.756 385 E HN 0.504 nan 8.360 nan 0.000 0.477 386 L N -0.437 120.505 121.223 -0.469 0.000 2.554 386 L HA 0.113 4.441 4.340 -0.020 0.000 0.226 386 L C 1.286 177.936 176.870 -0.367 0.000 1.137 386 L CA 0.388 54.976 54.840 -0.421 0.000 0.863 386 L CB -0.047 41.686 42.059 -0.544 0.000 0.985 386 L HN 0.270 nan 8.230 nan 0.000 0.451 387 G N -0.441 108.000 108.800 -0.598 0.000 2.149 387 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.235 387 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.235 387 G C 0.069 174.464 174.900 -0.842 0.000 1.018 387 G CA -0.073 44.369 45.100 -1.097 0.000 0.728 387 G HN 0.324 nan 8.290 nan 0.000 0.508 388 C N -0.033 119.001 119.300 -0.443 0.000 2.358 388 C HA 0.687 5.135 4.460 -0.020 0.000 0.354 388 C C 0.569 175.581 174.990 0.035 0.000 1.183 388 C CA -0.772 58.196 59.018 -0.083 0.000 2.150 388 C CB 1.500 29.321 27.740 0.135 0.000 2.361 388 C HN 0.534 nan 8.230 nan 0.000 0.535 389 E N 2.663 122.947 120.200 0.140 0.000 2.055 389 E HA 0.202 4.540 4.350 -0.020 0.000 0.274 389 E C -2.310 174.388 176.600 0.163 0.000 0.949 389 E CA -1.334 55.148 56.400 0.137 0.000 0.775 389 E CB 0.961 30.708 29.700 0.079 0.000 1.097 389 E HN 0.433 nan 8.360 nan 0.000 0.404 390 P HA 0.017 nan 4.420 nan 0.000 0.244 390 P C 0.732 178.082 177.300 0.084 0.000 1.769 390 P CA 0.034 63.213 63.100 0.132 0.000 1.102 390 P CB 0.541 32.280 31.700 0.065 0.000 1.937 391 V N 1.889 121.817 119.914 0.023 0.000 2.343 391 V HA -0.137 3.971 4.120 -0.020 0.000 0.247 391 V C 0.967 176.985 176.094 -0.127 0.000 1.051 391 V CA 1.701 63.914 62.300 -0.146 0.000 1.036 391 V CB -0.951 30.676 31.823 -0.327 0.000 0.654 391 V HN 0.547 nan 8.190 nan 0.000 0.451 392 H N -0.040 119.173 119.070 0.238 0.000 2.860 392 H HA 0.440 4.985 4.556 -0.019 0.000 0.312 392 H C -0.780 174.748 175.328 0.334 0.000 0.995 392 H CA -1.041 55.198 56.048 0.318 0.000 1.311 392 H CB 1.111 31.010 29.762 0.228 0.000 1.478 392 H HN 0.069 nan 8.280 nan 0.000 0.508 393 I N 4.801 125.666 120.570 0.491 0.000 2.328 393 I HA 0.131 4.289 4.170 -0.020 0.000 0.287 393 I C 0.004 176.428 176.117 0.512 0.000 1.012 393 I CA -0.537 61.010 61.300 0.412 0.000 1.195 393 I CB 1.314 39.483 38.000 0.281 0.000 1.350 393 I HN 0.312 nan 8.210 nan 0.000 0.464 394 L N 7.394 128.895 121.223 0.463 0.000 2.341 394 L HA 0.540 4.868 4.340 -0.020 0.000 0.278 394 L C -1.114 175.974 176.870 0.363 0.000 1.005 394 L CA -0.222 54.857 54.840 0.399 0.000 0.818 394 L CB 1.692 43.924 42.059 0.287 0.000 1.259 394 L HN 0.773 nan 8.230 nan 0.000 0.418 395 C N 4.803 124.266 119.300 0.270 0.000 3.078 395 C HA 0.279 4.727 4.460 -0.020 0.000 0.320 395 C C 1.417 176.475 174.990 0.113 0.000 1.039 395 C CA -0.603 58.478 59.018 0.106 0.000 1.386 395 C CB -0.227 27.352 27.740 -0.268 0.000 1.836 395 C HN 1.075 nan 8.230 nan 0.000 0.514 396 H N 3.408 122.503 119.070 0.041 0.000 2.353 396 H HA -0.121 4.449 4.556 0.023 0.000 0.298 396 H C 1.478 176.799 175.328 -0.012 0.000 1.103 396 H CA 2.063 58.124 56.048 0.022 0.000 1.293 396 H CB 0.472 30.252 29.762 0.030 0.000 1.372 396 H HN 0.806 nan 8.280 nan 0.000 0.501 397 N N 0.594 119.289 118.700 -0.008 0.000 2.322 397 N HA 0.065 4.793 4.740 -0.020 0.000 0.216 397 N C 0.356 175.768 175.510 -0.164 0.000 1.144 397 N CA 0.353 53.335 53.050 -0.114 0.000 0.830 397 N CB -0.126 38.272 38.487 -0.150 0.000 1.034 397 N HN 0.188 nan 8.380 nan 0.000 0.484 398 G N 0.529 109.212 108.800 -0.194 0.000 2.507 398 G HA2 0.339 4.287 3.960 -0.020 0.000 0.271 398 G HA3 0.339 4.287 3.960 -0.020 0.000 0.271 398 G C -0.053 174.838 174.900 -0.014 0.000 1.189 398 G CA -0.546 44.382 45.100 -0.288 0.000 0.859 398 G HN 0.534 nan 8.290 nan 0.000 0.542 399 N N -0.902 117.843 118.700 0.075 0.000 2.525 399 N HA 0.293 5.021 4.740 -0.020 0.000 0.288 399 N C 0.761 176.388 175.510 0.195 0.000 1.242 399 N CA -1.017 52.122 53.050 0.148 0.000 0.905 399 N CB 1.644 40.240 38.487 0.182 0.000 1.258 399 N HN 0.363 nan 8.380 nan 0.000 0.551 400 K N -0.233 120.261 120.400 0.157 0.000 2.103 400 K HA -0.046 4.262 4.320 -0.020 0.000 0.207 400 K C 1.580 178.255 176.600 0.125 0.000 1.048 400 K CA 1.343 57.707 56.287 0.128 0.000 0.930 400 K CB -0.095 32.467 32.500 0.104 0.000 0.716 400 K HN 0.447 nan 8.250 nan 0.000 0.444 401 R N -0.697 119.918 120.500 0.192 0.000 2.090 401 R HA -0.144 4.184 4.340 -0.020 0.000 0.228 401 R C 2.049 178.404 176.300 0.091 0.000 1.110 401 R CA 1.366 57.611 56.100 0.242 0.000 0.973 401 R CB -0.333 30.233 30.300 0.444 0.000 0.869 401 R HN 0.351 nan 8.270 nan 0.000 0.440 402 W N 2.722 123.797 121.300 -0.376 0.000 2.355 402 W HA -0.163 4.495 4.660 -0.004 0.000 0.309 402 W C 2.167 178.407 176.519 -0.465 0.000 1.206 402 W CA 1.298 58.027 57.345 -1.027 0.000 1.284 402 W CB -0.060 28.851 29.460 -0.915 0.000 1.145 402 W HN -0.115 nan 8.180 nan 0.000 0.502 403 K N 0.764 121.090 120.400 -0.123 0.000 2.063 403 K HA -0.274 4.034 4.320 -0.020 0.000 0.208 403 K C 2.194 178.630 176.600 -0.272 0.000 1.048 403 K CA 1.922 58.085 56.287 -0.206 0.000 0.928 403 K CB -0.411 32.108 32.500 0.031 0.000 0.713 403 K HN 0.121 nan 8.250 nan 0.000 0.442 404 K N -0.160 120.147 120.400 -0.155 0.000 2.148 404 K HA -0.068 4.240 4.320 -0.020 0.000 0.204 404 K C 1.858 178.374 176.600 -0.140 0.000 1.050 404 K CA 1.032 57.257 56.287 -0.104 0.000 0.942 404 K CB -0.071 32.420 32.500 -0.014 0.000 0.724 404 K HN 0.229 nan 8.250 nan 0.000 0.446 405 A N 0.260 122.957 122.820 -0.206 0.000 1.969 405 A HA -0.062 4.246 4.320 -0.020 0.000 0.218 405 A C 2.063 179.488 177.584 -0.266 0.000 1.169 405 A CA 1.236 53.176 52.037 -0.163 0.000 0.635 405 A CB -0.210 18.738 19.000 -0.087 0.000 0.810 405 A HN 0.157 nan 8.150 nan 0.000 0.445 406 V N 0.134 119.739 119.914 -0.515 0.000 2.535 406 V HA -0.121 3.987 4.120 -0.020 0.000 0.246 406 V C 1.861 177.797 176.094 -0.263 0.000 1.045 406 V CA 1.739 63.758 62.300 -0.467 0.000 1.058 406 V CB -0.566 30.743 31.823 -0.857 0.000 0.689 406 V HN 0.443 nan 8.190 nan 0.000 0.461 407 D N 0.849 121.109 120.400 -0.233 0.000 2.178 407 D HA -0.093 4.535 4.640 -0.020 0.000 0.202 407 D C 2.199 178.446 176.300 -0.088 0.000 0.974 407 D CA 1.506 55.422 54.000 -0.139 0.000 0.841 407 D CB -0.066 40.664 40.800 -0.117 0.000 0.953 407 D HN 0.440 nan 8.370 nan 0.000 0.478 408 A N 1.271 124.043 122.820 -0.080 0.000 1.898 408 A HA -0.106 4.202 4.320 -0.020 0.000 0.216 408 A C 2.297 179.874 177.584 -0.012 0.000 1.181 408 A CA 1.071 53.087 52.037 -0.034 0.000 0.620 408 A CB -0.715 18.275 19.000 -0.016 0.000 0.819 408 A HN 0.407 nan 8.150 nan 0.000 0.442 409 I N -3.025 117.539 120.570 -0.011 0.000 2.676 409 I HA -0.050 4.108 4.170 -0.020 0.000 0.259 409 I C 1.896 178.014 176.117 0.001 0.000 1.194 409 I CA 0.969 62.289 61.300 0.032 0.000 1.473 409 I CB -0.247 37.810 38.000 0.095 0.000 1.096 409 I HN 0.180 nan 8.210 nan 0.000 0.443 410 L N 1.517 122.722 121.223 -0.030 0.000 2.109 410 L HA -0.014 4.314 4.340 -0.020 0.000 0.207 410 L C 3.063 179.923 176.870 -0.017 0.000 1.086 410 L CA 1.164 55.988 54.840 -0.026 0.000 0.760 410 L CB -0.657 41.375 42.059 -0.045 0.000 0.910 410 L HN 0.347 nan 8.230 nan 0.000 0.437 411 A N 0.147 122.954 122.820 -0.022 0.000 1.972 411 A HA -0.100 4.208 4.320 -0.020 0.000 0.219 411 A C 2.348 179.927 177.584 -0.008 0.000 1.169 411 A CA 1.526 53.552 52.037 -0.019 0.000 0.635 411 A CB -0.524 18.465 19.000 -0.019 0.000 0.810 411 A HN 0.380 nan 8.150 nan 0.000 0.446 412 A N -1.287 121.536 122.820 0.005 0.000 2.235 412 A HA 0.371 4.679 4.320 -0.020 0.000 0.208 412 A C 1.133 178.730 177.584 0.021 0.000 1.172 412 A CA 0.932 52.978 52.037 0.016 0.000 0.786 412 A CB -0.297 18.722 19.000 0.033 0.000 0.804 412 A HN 0.424 nan 8.150 nan 0.000 0.479 413 S N -1.318 114.394 115.700 0.019 0.000 2.526 413 S HA 0.563 5.021 4.470 -0.020 0.000 0.293 413 S C -2.418 172.177 174.600 -0.010 0.000 1.092 413 S CA -1.365 56.860 58.200 0.043 0.000 0.980 413 S CB 1.621 64.873 63.200 0.087 0.000 1.048 413 S HN 0.004 nan 8.310 nan 0.000 0.483 414 P HA 0.078 nan 4.420 nan 0.000 0.229 414 P C 0.089 177.165 177.300 -0.375 0.000 1.160 414 P CA 0.792 63.741 63.100 -0.252 0.000 0.777 414 P CB -0.031 31.458 31.700 -0.351 0.000 0.814 415 Y N -1.202 119.070 120.300 -0.046 0.000 2.546 415 Y HA 0.225 4.763 4.550 -0.021 0.000 0.287 415 Y C 2.280 178.150 175.900 -0.050 0.000 1.158 415 Y CA 0.572 58.636 58.100 -0.060 0.000 1.307 415 Y CB -0.571 37.846 38.460 -0.072 0.000 1.036 415 Y HN -0.054 nan 8.280 nan 0.000 0.532 416 G N -0.608 108.220 108.800 0.047 0.000 3.371 416 G HA2 -0.002 3.946 3.960 -0.020 0.000 0.248 416 G HA3 -0.002 3.946 3.960 -0.020 0.000 0.248 416 G C 1.441 176.330 174.900 -0.018 0.000 1.161 416 G CA -0.161 44.948 45.100 0.015 0.000 0.796 416 G HN 0.040 nan 8.290 nan 0.000 0.539 417 K N 0.897 121.273 120.400 -0.041 0.000 2.217 417 K HA 0.045 4.353 4.320 -0.020 0.000 0.202 417 K C 1.100 177.679 176.600 -0.035 0.000 1.051 417 K CA 0.390 56.649 56.287 -0.047 0.000 0.952 417 K CB 0.109 32.568 32.500 -0.069 0.000 0.736 417 K HN 0.256 nan 8.250 nan 0.000 0.453 418 N N 0.498 119.181 118.700 -0.029 0.000 2.230 418 N HA 0.073 4.801 4.740 -0.020 0.000 0.202 418 N C -0.132 175.370 175.510 -0.012 0.000 1.119 418 N CA -0.000 53.037 53.050 -0.021 0.000 0.851 418 N CB 0.860 39.329 38.487 -0.029 0.000 0.990 418 N HN -0.002 nan 8.380 nan 0.000 0.497 419 A N 0.633 123.449 122.820 -0.007 0.000 2.310 419 A HA 0.645 4.953 4.320 -0.020 0.000 0.299 419 A C 0.032 177.617 177.584 0.001 0.000 1.147 419 A CA 0.044 52.087 52.037 0.010 0.000 0.818 419 A CB 0.719 19.725 19.000 0.011 0.000 1.096 419 A HN 0.013 nan 8.150 nan 0.000 0.495 420 T N 1.302 115.877 114.554 0.036 0.000 2.916 420 T HA 0.496 4.834 4.350 -0.020 0.000 0.298 420 T C -0.731 173.863 174.700 -0.177 0.000 1.031 420 T CA -0.381 61.643 62.100 -0.126 0.000 0.993 420 T CB 1.476 70.210 68.868 -0.223 0.000 1.045 420 T HN 0.459 nan 8.240 nan 0.000 0.454 421 V N 3.554 123.313 119.914 -0.258 0.000 2.427 421 V HA 0.459 4.567 4.120 -0.020 0.000 0.286 421 V C -1.233 174.734 176.094 -0.211 0.000 1.034 421 V CA -0.732 61.510 62.300 -0.097 0.000 0.893 421 V CB 0.547 32.323 31.823 -0.079 0.000 0.982 421 V HN 0.825 nan 8.190 nan 0.000 0.452 422 Y N 5.237 125.653 120.300 0.194 0.000 2.338 422 Y HA 0.661 5.198 4.550 -0.022 0.000 0.328 422 Y C 0.240 176.240 175.900 0.166 0.000 0.965 422 Y CA -0.799 57.395 58.100 0.157 0.000 1.208 422 Y CB 1.428 39.969 38.460 0.136 0.000 1.132 422 Y HN 0.634 nan 8.280 nan 0.000 0.469 423 I N -1.074 119.653 120.570 0.261 0.000 2.525 423 I HA 0.893 5.051 4.170 -0.020 0.000 0.301 423 I C 0.963 177.173 176.117 0.156 0.000 0.992 423 I CA -0.701 60.724 61.300 0.208 0.000 1.162 423 I CB 1.944 40.064 38.000 0.201 0.000 1.332 423 I HN 0.721 nan 8.210 nan 0.000 0.458 424 G N 3.022 111.927 108.800 0.175 0.000 2.212 424 G HA2 -0.218 3.730 3.960 -0.020 0.000 0.266 424 G HA3 -0.218 3.730 3.960 -0.020 0.000 0.266 424 G C 0.275 175.256 174.900 0.134 0.000 0.978 424 G CA 0.069 45.294 45.100 0.208 0.000 0.632 424 G HN 0.656 nan 8.290 nan 0.000 0.537 425 K N 1.185 121.558 120.400 -0.044 0.000 2.090 425 K HA 0.593 4.901 4.320 -0.020 0.000 0.249 425 K C 0.172 176.539 176.600 -0.389 0.000 0.995 425 K CA 0.126 56.211 56.287 -0.338 0.000 0.914 425 K CB 1.459 33.654 32.500 -0.507 0.000 1.057 425 K HN 0.516 nan 8.250 nan 0.000 0.462 426 D N -1.319 118.947 120.400 -0.222 0.000 2.727 426 D HA 0.208 4.836 4.640 -0.020 0.000 0.264 426 D C 1.040 177.183 176.300 -0.263 0.000 1.101 426 D CA -0.769 52.975 54.000 -0.428 0.000 1.122 426 D CB 0.281 40.784 40.800 -0.494 0.000 1.390 426 D HN 0.224 nan 8.370 nan 0.000 0.606 427 L N -0.727 120.321 121.223 -0.292 0.000 2.362 427 L HA 0.006 4.334 4.340 -0.020 0.000 0.219 427 L C 1.664 178.448 176.870 -0.143 0.000 1.134 427 L CA 0.554 55.206 54.840 -0.314 0.000 0.807 427 L CB -0.232 41.612 42.059 -0.358 0.000 0.927 427 L HN 0.471 nan 8.230 nan 0.000 0.447 428 W N 0.581 121.703 121.300 -0.296 0.000 2.476 428 W HA -0.115 4.531 4.660 -0.023 0.000 0.281 428 W C 2.232 178.592 176.519 -0.266 0.000 1.230 428 W CA 0.962 58.154 57.345 -0.254 0.000 1.287 428 W CB -0.029 29.259 29.460 -0.287 0.000 1.108 428 W HN 0.291 nan 8.180 nan 0.000 0.567 429 H N 0.043 118.952 119.070 -0.268 0.000 2.293 429 H HA -0.234 4.305 4.556 -0.027 0.000 0.300 429 H C 2.104 177.221 175.328 -0.352 0.000 1.082 429 H CA 2.199 57.951 56.048 -0.493 0.000 1.308 429 H CB -0.535 28.756 29.762 -0.785 0.000 1.375 429 H HN 0.029 nan 8.280 nan 0.000 0.495 430 L N 1.116 122.205 121.223 -0.223 0.000 2.131 430 L HA -0.134 4.194 4.340 -0.020 0.000 0.210 430 L C 2.461 179.170 176.870 -0.269 0.000 1.092 430 L CA 1.329 56.016 54.840 -0.256 0.000 0.759 430 L CB -0.475 41.420 42.059 -0.274 0.000 0.903 430 L HN 0.149 nan 8.230 nan 0.000 0.435 431 R N -0.843 119.464 120.500 -0.323 0.000 2.105 431 R HA -0.143 4.185 4.340 -0.020 0.000 0.239 431 R C 1.973 178.109 176.300 -0.275 0.000 1.135 431 R CA 1.922 57.796 56.100 -0.377 0.000 0.967 431 R CB -0.448 29.504 30.300 -0.579 0.000 0.861 431 R HN 0.455 nan 8.270 nan 0.000 0.442 432 S N 1.063 116.634 115.700 -0.215 0.000 2.371 432 S HA 0.005 4.463 4.470 -0.020 0.000 0.224 432 S C 2.013 176.577 174.600 -0.060 0.000 1.029 432 S CA 0.936 59.109 58.200 -0.046 0.000 0.978 432 S CB -0.113 63.098 63.200 0.018 0.000 0.833 432 S HN 0.286 nan 8.310 nan 0.000 0.466 433 L N 1.736 122.853 121.223 -0.177 0.000 2.131 433 L HA -0.065 4.263 4.340 -0.020 0.000 0.210 433 L C 2.300 178.994 176.870 -0.294 0.000 1.092 433 L CA 0.921 55.538 54.840 -0.373 0.000 0.759 433 L CB -0.784 40.801 42.059 -0.789 0.000 0.903 433 L HN 0.326 nan 8.230 nan 0.000 0.435 434 V N -5.345 114.442 119.914 -0.211 0.000 3.461 434 V HA -0.066 4.042 4.120 -0.020 0.000 0.267 434 V C 1.888 177.895 176.094 -0.144 0.000 1.186 434 V CA 0.834 63.071 62.300 -0.105 0.000 1.154 434 V CB -0.714 31.021 31.823 -0.146 0.000 0.802 434 V HN 0.213 nan 8.190 nan 0.000 0.474 435 F N 2.149 122.049 119.950 -0.083 0.000 2.274 435 F HA 0.004 4.519 4.527 -0.021 0.000 0.288 435 F C 2.805 178.566 175.800 -0.065 0.000 1.069 435 F CA 1.456 59.399 58.000 -0.095 0.000 1.343 435 F CB -0.101 38.776 39.000 -0.204 0.000 1.089 435 F HN 0.282 nan 8.300 nan 0.000 0.517 436 T N -3.580 111.052 114.554 0.129 0.000 3.043 436 T HA -0.061 4.277 4.350 -0.020 0.000 0.263 436 T C 0.403 175.152 174.700 0.082 0.000 1.094 436 T CA 0.857 62.995 62.100 0.062 0.000 1.127 436 T CB -0.033 68.837 68.868 0.003 0.000 0.905 436 T HN 0.002 nan 8.240 nan 0.000 0.490 437 D N 0.924 121.397 120.400 0.121 0.000 2.735 437 D HA 0.187 4.815 4.640 -0.020 0.000 0.291 437 D C -0.652 175.784 176.300 0.228 0.000 1.205 437 D CA -0.535 53.571 54.000 0.178 0.000 0.777 437 D CB 0.292 41.248 40.800 0.260 0.000 1.234 437 D HN 0.222 nan 8.370 nan 0.000 0.520 438 K N 2.605 123.090 120.400 0.142 0.000 2.437 438 K HA 0.048 4.356 4.320 -0.020 0.000 0.277 438 K C -2.127 174.501 176.600 0.047 0.000 1.073 438 K CA -0.593 55.753 56.287 0.099 0.000 1.105 438 K CB 0.521 33.082 32.500 0.101 0.000 0.881 438 K HN 0.243 nan 8.250 nan 0.000 0.475 439 P HA 0.130 nan 4.420 nan 0.000 0.282 439 P C -0.355 176.853 177.300 -0.154 0.000 1.287 439 P CA -0.368 62.700 63.100 -0.054 0.000 0.792 439 P CB 0.802 32.513 31.700 0.018 0.000 1.163 440 D N -1.052 119.185 120.400 -0.272 0.000 2.137 440 D HA 0.090 4.718 4.640 -0.020 0.000 0.202 440 D C 0.416 176.234 176.300 -0.803 0.000 0.970 440 D CA 1.575 55.275 54.000 -0.499 0.000 0.837 440 D CB -0.008 40.537 40.800 -0.424 0.000 0.981 440 D HN 0.307 nan 8.370 nan 0.000 0.475 441 F N -1.155 118.699 119.950 -0.160 0.000 2.726 441 F HA 0.471 4.985 4.527 -0.022 0.000 0.324 441 F C -0.317 175.595 175.800 0.186 0.000 1.140 441 F CA -1.038 56.983 58.000 0.036 0.000 0.964 441 F CB 1.352 40.431 39.000 0.131 0.000 1.399 441 F HN -0.435 nan 8.300 nan 0.000 0.491 442 M N 1.992 121.864 119.600 0.453 0.000 2.464 442 M HA 0.567 5.035 4.480 -0.020 0.000 0.308 442 M C -1.458 174.991 176.300 0.248 0.000 1.127 442 M CA -0.419 55.114 55.300 0.389 0.000 0.913 442 M CB 2.749 35.606 32.600 0.429 0.000 1.689 442 M HN 0.311 nan 8.290 nan 0.000 0.445 443 I N 1.903 122.531 120.570 0.095 0.000 2.354 443 I HA 0.801 4.959 4.170 -0.020 0.000 0.286 443 I C 0.218 176.056 176.117 -0.465 0.000 1.007 443 I CA -0.262 60.980 61.300 -0.097 0.000 1.167 443 I CB 1.486 39.432 38.000 -0.091 0.000 1.320 443 I HN 0.889 nan 8.210 nan 0.000 0.458 444 G N 4.431 112.841 108.800 -0.651 0.000 2.489 444 G HA2 0.246 4.194 3.960 -0.020 0.000 0.305 444 G HA3 0.246 4.194 3.960 -0.020 0.000 0.305 444 G C -1.468 173.088 174.900 -0.574 0.000 1.311 444 G CA -0.782 43.531 45.100 -1.312 0.000 0.813 444 G HN 0.576 nan 8.290 nan 0.000 0.480 445 N N -0.886 117.608 118.700 -0.343 0.000 2.366 445 N HA 0.287 5.015 4.740 -0.020 0.000 0.277 445 N C 1.296 176.792 175.510 -0.024 0.000 1.275 445 N CA 0.352 53.324 53.050 -0.129 0.000 0.964 445 N CB 0.354 38.778 38.487 -0.105 0.000 1.167 445 N HN 0.249 nan 8.380 nan 0.000 0.568 446 S N -1.621 113.929 115.700 -0.250 0.000 2.440 446 S HA -0.119 4.338 4.470 -0.020 0.000 0.238 446 S C 1.316 175.829 174.600 -0.145 0.000 1.010 446 S CA 0.788 58.836 58.200 -0.254 0.000 0.972 446 S CB -0.833 62.122 63.200 -0.408 0.000 0.774 446 S HN 0.517 nan 8.310 nan 0.000 0.501 447 Y N 1.187 121.569 120.300 0.136 0.000 2.497 447 Y HA -0.042 4.505 4.550 -0.005 0.000 0.292 447 Y C 2.547 178.596 175.900 0.249 0.000 1.137 447 Y CA 0.289 58.531 58.100 0.238 0.000 1.285 447 Y CB -0.461 38.132 38.460 0.221 0.000 0.991 447 Y HN 0.371 nan 8.280 nan 0.000 0.556 448 G N 0.832 109.931 108.800 0.498 0.000 2.598 448 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.215 448 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.215 448 G C 1.596 176.620 174.900 0.206 0.000 1.131 448 G CA 0.636 46.033 45.100 0.497 0.000 0.785 448 G HN 0.495 nan 8.290 nan 0.000 0.539 449 K N -0.285 120.098 120.400 -0.028 0.000 2.211 449 K HA 0.040 4.348 4.320 -0.020 0.000 0.203 449 K C 1.769 178.260 176.600 -0.181 0.000 1.050 449 K CA 0.812 56.985 56.287 -0.189 0.000 0.945 449 K CB -0.442 31.814 32.500 -0.407 0.000 0.732 449 K HN 0.351 nan 8.250 nan 0.000 0.451 450 F N 1.425 121.457 119.950 0.137 0.000 2.456 450 F HA 0.110 4.623 4.527 -0.023 0.000 0.298 450 F C 2.076 177.941 175.800 0.110 0.000 1.104 450 F CA 0.258 58.334 58.000 0.126 0.000 1.435 450 F CB -0.066 39.024 39.000 0.150 0.000 1.078 450 F HN -0.113 nan 8.300 nan 0.000 0.546 451 I N -0.175 120.525 120.570 0.217 0.000 2.406 451 I HA -0.244 3.914 4.170 -0.020 0.000 0.249 451 I C 2.536 178.681 176.117 0.046 0.000 1.122 451 I CA 1.114 62.462 61.300 0.081 0.000 1.431 451 I CB -0.436 37.568 38.000 0.007 0.000 1.087 451 I HN 0.192 nan 8.210 nan 0.000 0.424 452 Q N 1.586 121.430 119.800 0.074 0.000 2.079 452 Q HA -0.246 4.082 4.340 -0.020 0.000 0.200 452 Q C 2.253 178.300 176.000 0.079 0.000 0.974 452 Q CA 1.840 57.676 55.803 0.055 0.000 0.840 452 Q CB 0.039 28.812 28.738 0.058 0.000 0.898 452 Q HN 0.469 nan 8.270 nan 0.000 0.430 453 R N 0.011 120.575 120.500 0.107 0.000 2.148 453 R HA -0.059 4.269 4.340 -0.020 0.000 0.223 453 R C 1.344 177.759 176.300 0.192 0.000 1.088 453 R CA 1.750 57.928 56.100 0.130 0.000 0.985 453 R CB -0.354 30.023 30.300 0.128 0.000 0.880 453 R HN 0.200 nan 8.270 nan 0.000 0.451 454 D N 0.664 121.207 120.400 0.239 0.000 2.117 454 D HA -0.132 4.496 4.640 -0.020 0.000 0.198 454 D C 1.792 178.415 176.300 0.539 0.000 0.982 454 D CA 2.287 56.535 54.000 0.414 0.000 0.828 454 D CB -0.351 40.675 40.800 0.377 0.000 0.967 454 D HN 0.556 nan 8.370 nan 0.000 0.464 455 T N -0.673 113.991 114.554 0.184 0.000 2.904 455 T HA -0.112 4.226 4.350 -0.020 0.000 0.267 455 T C 2.001 176.893 174.700 0.320 0.000 1.059 455 T CA 0.457 62.646 62.100 0.149 0.000 1.137 455 T CB -0.395 68.385 68.868 -0.147 0.000 0.879 455 T HN 0.029 nan 8.240 nan 0.000 0.467 456 L N 0.770 122.134 121.223 0.235 0.000 2.201 456 L HA 0.054 4.382 4.340 -0.020 0.000 0.212 456 L C 2.454 179.468 176.870 0.240 0.000 1.105 456 L CA 1.589 56.552 54.840 0.204 0.000 0.775 456 L CB -0.957 41.181 42.059 0.132 0.000 0.913 456 L HN 0.459 nan 8.230 nan 0.000 0.440 457 H N -0.476 118.675 119.070 0.136 0.000 2.421 457 H HA -0.204 4.340 4.556 -0.020 0.000 0.298 457 H C 2.141 177.492 175.328 0.038 0.000 1.087 457 H CA 1.663 57.686 56.048 -0.041 0.000 1.330 457 H CB 0.407 29.966 29.762 -0.338 0.000 1.388 457 H HN 0.355 nan 8.280 nan 0.000 0.526 458 K N 0.059 120.655 120.400 0.326 0.000 2.097 458 K HA -0.003 4.305 4.320 -0.020 0.000 0.205 458 K C 0.297 177.083 176.600 0.311 0.000 1.050 458 K CA 0.955 57.423 56.287 0.302 0.000 0.938 458 K CB 0.234 32.899 32.500 0.275 0.000 0.718 458 K HN 0.446 nan 8.250 nan 0.000 0.442 459 G N -0.854 108.195 108.800 0.414 0.000 2.350 459 G HA2 -0.026 3.922 3.960 -0.020 0.000 0.305 459 G HA3 -0.026 3.922 3.960 -0.020 0.000 0.305 459 G C -0.609 174.430 174.900 0.231 0.000 1.479 459 G CA -0.715 44.591 45.100 0.343 0.000 0.949 459 G HN -0.176 nan 8.290 nan 0.000 0.651 460 K N -0.074 120.370 120.400 0.074 0.000 2.103 460 K HA -0.094 4.214 4.320 -0.020 0.000 0.207 460 K C 2.320 178.863 176.600 -0.096 0.000 1.048 460 K CA 2.142 58.430 56.287 0.001 0.000 0.930 460 K CB -0.167 32.321 32.500 -0.021 0.000 0.716 460 K HN 0.645 nan 8.250 nan 0.000 0.444 461 E N -0.582 119.460 120.200 -0.263 0.000 2.204 461 E HA -0.132 4.206 4.350 -0.020 0.000 0.195 461 E C 1.544 177.820 176.600 -0.540 0.000 0.990 461 E CA 1.101 57.214 56.400 -0.478 0.000 0.821 461 E CB -0.279 28.955 29.700 -0.776 0.000 0.750 461 E HN 0.331 nan 8.360 nan 0.000 0.477 462 F N 0.743 120.715 119.950 0.037 0.000 2.776 462 F HA 0.153 4.668 4.527 -0.020 0.000 0.300 462 F C 1.003 176.812 175.800 0.015 0.000 1.116 462 F CA -0.283 57.752 58.000 0.059 0.000 1.375 462 F CB 0.200 39.297 39.000 0.162 0.000 1.109 462 F HN -0.113 nan 8.300 nan 0.000 0.585 463 E N 1.842 122.099 120.200 0.096 0.000 2.376 463 E HA 0.162 4.500 4.350 -0.020 0.000 0.266 463 E C -0.843 175.722 176.600 -0.057 0.000 1.009 463 E CA -0.131 56.291 56.400 0.037 0.000 0.902 463 E CB 0.912 30.628 29.700 0.027 0.000 0.972 463 E HN -0.104 nan 8.360 nan 0.000 0.439 464 V N 7.857 127.734 119.914 -0.062 0.000 2.293 464 V HA 0.246 4.354 4.120 -0.020 0.000 0.275 464 V C -2.208 173.869 176.094 -0.027 0.000 1.021 464 V CA -1.915 60.324 62.300 -0.102 0.000 0.815 464 V CB 0.962 32.739 31.823 -0.076 0.000 1.025 464 V HN 0.712 nan 8.190 nan 0.000 0.448 465 P HA 0.104 nan 4.420 nan 0.000 0.266 465 P C -0.478 176.974 177.300 0.254 0.000 1.195 465 P CA -0.215 62.971 63.100 0.143 0.000 0.768 465 P CB 0.653 32.502 31.700 0.250 0.000 0.838 466 L N 4.327 125.664 121.223 0.190 0.000 2.334 466 L HA 0.429 4.757 4.340 -0.020 0.000 0.277 466 L C -0.660 176.293 176.870 0.139 0.000 1.075 466 L CA -0.084 54.862 54.840 0.176 0.000 0.804 466 L CB 0.292 42.425 42.059 0.124 0.000 1.174 466 L HN 0.246 nan 8.230 nan 0.000 0.438 467 I N 5.195 125.828 120.570 0.104 0.000 2.390 467 I HA 0.372 4.530 4.170 -0.020 0.000 0.283 467 I C -0.092 176.014 176.117 -0.018 0.000 1.016 467 I CA -0.619 60.698 61.300 0.029 0.000 1.151 467 I CB 1.091 39.095 38.000 0.008 0.000 1.293 467 I HN 0.543 nan 8.210 nan 0.000 0.458 468 R N 7.015 127.501 120.500 -0.023 0.000 2.309 468 R HA 0.488 4.816 4.340 -0.020 0.000 0.331 468 R C -0.826 175.469 176.300 -0.009 0.000 1.116 468 R CA 0.293 56.367 56.100 -0.044 0.000 0.970 468 R CB 0.168 30.444 30.300 -0.040 0.000 1.024 468 R HN 0.540 nan 8.270 nan 0.000 0.472 469 I N 2.564 123.122 120.570 -0.019 0.000 2.529 469 I HA 0.517 4.675 4.170 -0.020 0.000 0.284 469 I C 0.427 176.522 176.117 -0.037 0.000 1.088 469 I CA -0.541 60.808 61.300 0.083 0.000 1.062 469 I CB 1.972 40.069 38.000 0.161 0.000 1.218 469 I HN 0.815 nan 8.210 nan 0.000 0.442 470 G N 5.353 114.097 108.800 -0.093 0.000 2.332 470 G HA2 0.205 4.153 3.960 -0.020 0.000 0.265 470 G HA3 0.205 4.153 3.960 -0.020 0.000 0.265 470 G C -2.247 172.497 174.900 -0.259 0.000 1.329 470 G CA -0.646 44.215 45.100 -0.399 0.000 0.949 470 G HN 0.387 nan 8.290 nan 0.000 0.476 471 F N 2.371 122.076 119.950 -0.409 0.000 2.581 471 F HA 0.764 5.270 4.527 -0.034 0.000 0.311 471 F C -2.354 173.234 175.800 -0.353 0.000 1.113 471 F CA -2.015 55.706 58.000 -0.466 0.000 0.935 471 F CB 2.820 41.583 39.000 -0.395 0.000 1.232 471 F HN 0.426 nan 8.300 nan 0.000 0.445 472 P HA 0.416 nan 4.420 nan 0.000 0.288 472 P C -0.946 175.694 177.300 -1.100 0.000 1.267 472 P CA -0.232 61.798 63.100 -1.784 0.000 0.815 472 P CB 2.201 32.211 31.700 -2.817 0.000 0.989 473 I N 3.782 124.027 120.570 -0.541 0.000 2.371 473 I HA 0.258 4.416 4.170 -0.020 0.000 0.282 473 I C 0.715 176.684 176.117 -0.245 0.000 1.031 473 I CA -0.375 60.707 61.300 -0.364 0.000 1.180 473 I CB 0.396 38.292 38.000 -0.174 0.000 1.336 473 I HN 0.338 nan 8.210 nan 0.000 0.467 474 F N 2.488 122.265 119.950 -0.289 0.000 2.694 474 F HA 0.009 4.520 4.527 -0.026 0.000 0.292 474 F C 1.691 177.379 175.800 -0.186 0.000 1.121 474 F CA -0.348 57.492 58.000 -0.267 0.000 1.352 474 F CB 0.476 39.303 39.000 -0.289 0.000 1.107 474 F HN 0.505 nan 8.300 nan 0.000 0.597 475 D N -0.398 120.015 120.400 0.023 0.000 2.368 475 D HA 0.069 4.697 4.640 -0.020 0.000 0.218 475 D C 0.405 176.724 176.300 0.031 0.000 1.112 475 D CA 0.197 54.205 54.000 0.013 0.000 0.834 475 D CB 0.102 40.881 40.800 -0.035 0.000 0.953 475 D HN -0.010 nan 8.370 nan 0.000 0.505 476 R N 0.084 120.604 120.500 0.033 0.000 2.744 476 R HA 0.367 4.695 4.340 -0.020 0.000 0.279 476 R C -0.541 175.818 176.300 0.098 0.000 0.977 476 R CA -0.595 55.549 56.100 0.072 0.000 0.906 476 R CB 1.245 31.557 30.300 0.019 0.000 1.197 476 R HN 0.242 nan 8.270 nan 0.000 0.463 477 H N 2.411 121.421 119.070 -0.101 0.000 2.502 477 H HA 0.186 4.731 4.556 -0.019 0.000 0.327 477 H C 0.034 175.286 175.328 -0.126 0.000 1.099 477 H CA -0.297 55.616 56.048 -0.225 0.000 1.323 477 H CB 0.951 30.564 29.762 -0.248 0.000 1.450 477 H HN 0.609 nan 8.280 nan 0.000 0.502 478 H N 1.494 120.664 119.070 0.168 0.000 3.047 478 H HA -0.150 4.394 4.556 -0.019 0.000 0.263 478 H C 1.032 176.340 175.328 -0.034 0.000 1.168 478 H CA 0.236 56.350 56.048 0.110 0.000 1.152 478 H CB -1.042 28.763 29.762 0.072 0.000 1.278 478 H HN 0.475 nan 8.280 nan 0.000 0.339 479 L N 1.652 122.934 121.223 0.099 0.000 2.551 479 L HA -0.064 4.264 4.340 -0.020 0.000 0.228 479 L C 2.676 179.642 176.870 0.160 0.000 1.153 479 L CA 1.676 56.576 54.840 0.100 0.000 0.851 479 L CB -0.673 41.442 42.059 0.094 0.000 0.959 479 L HN 0.572 nan 8.230 nan 0.000 0.451 480 H N -1.474 117.601 119.070 0.007 0.000 2.559 480 H HA 0.027 4.572 4.556 -0.020 0.000 0.273 480 H C 1.500 177.006 175.328 0.296 0.000 1.000 480 H CA 0.468 56.522 56.048 0.010 0.000 1.195 480 H CB -0.191 29.406 29.762 -0.275 0.000 1.368 480 H HN 0.342 nan 8.280 nan 0.000 0.592 481 R N 1.398 121.752 120.500 -0.242 0.000 2.299 481 R HA 0.053 4.381 4.340 -0.020 0.000 0.197 481 R C 0.944 177.273 176.300 0.048 0.000 0.971 481 R CA 0.482 56.516 56.100 -0.109 0.000 1.030 481 R CB 0.335 30.527 30.300 -0.180 0.000 0.932 481 R HN 0.383 nan 8.270 nan 0.000 0.477 482 S N -0.227 115.537 115.700 0.107 0.000 2.607 482 S HA 0.319 4.777 4.470 -0.020 0.000 0.272 482 S C 0.220 174.718 174.600 -0.169 0.000 1.166 482 S CA -0.480 57.697 58.200 -0.039 0.000 1.021 482 S CB 1.491 64.641 63.200 -0.082 0.000 1.113 482 S HN -0.087 nan 8.310 nan 0.000 0.531 483 T N 0.448 114.827 114.554 -0.291 0.000 2.881 483 T HA 0.569 4.907 4.350 -0.020 0.000 0.290 483 T C 0.640 175.113 174.700 -0.378 0.000 1.000 483 T CA -0.280 61.642 62.100 -0.298 0.000 0.978 483 T CB 1.668 70.436 68.868 -0.166 0.000 0.997 483 T HN 0.846 nan 8.240 nan 0.000 0.443 484 T N 0.148 114.470 114.554 -0.385 0.000 2.971 484 T HA 0.394 4.732 4.350 -0.020 0.000 0.252 484 T C 0.579 175.148 174.700 -0.218 0.000 1.022 484 T CA -0.137 61.800 62.100 -0.271 0.000 0.980 484 T CB -0.035 68.734 68.868 -0.166 0.000 1.044 484 T HN 0.361 nan 8.240 nan 0.000 0.501 485 L N 1.460 122.552 121.223 -0.220 0.000 2.387 485 L HA 0.674 5.002 4.340 -0.020 0.000 0.266 485 L C 1.289 177.992 176.870 -0.278 0.000 1.059 485 L CA -0.106 54.586 54.840 -0.246 0.000 0.801 485 L CB 0.634 42.534 42.059 -0.264 0.000 1.223 485 L HN 0.553 nan 8.230 nan 0.000 0.456 486 G N -0.075 108.522 108.800 -0.339 0.000 2.693 486 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.226 486 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.226 486 G C 0.044 174.746 174.900 -0.330 0.000 1.354 486 G CA 0.367 45.227 45.100 -0.400 0.000 0.873 486 G HN 0.666 nan 8.290 nan 0.000 0.562 487 Y N -0.095 120.126 120.300 -0.132 0.000 2.263 487 Y HA 0.006 4.544 4.550 -0.019 0.000 0.292 487 Y C 2.928 178.746 175.900 -0.137 0.000 1.130 487 Y CA 1.541 59.564 58.100 -0.128 0.000 1.179 487 Y CB -0.069 38.352 38.460 -0.065 0.000 0.998 487 Y HN 0.750 nan 8.280 nan 0.000 0.532 488 E N 0.484 120.699 120.200 0.025 0.000 2.038 488 E HA -0.207 4.131 4.350 -0.020 0.000 0.195 488 E C 2.489 179.033 176.600 -0.093 0.000 1.000 488 E CA 1.319 57.703 56.400 -0.028 0.000 0.803 488 E CB -0.461 29.213 29.700 -0.043 0.000 0.750 488 E HN 0.494 nan 8.360 nan 0.000 0.448 489 G N 0.339 109.045 108.800 -0.157 0.000 2.422 489 G HA2 -0.230 3.718 3.960 -0.020 0.000 0.218 489 G HA3 -0.230 3.718 3.960 -0.020 0.000 0.218 489 G C 1.610 176.350 174.900 -0.266 0.000 1.146 489 G CA 0.868 45.838 45.100 -0.216 0.000 0.769 489 G HN 0.416 nan 8.290 nan 0.000 0.547 490 A N 0.398 123.005 122.820 -0.355 0.000 1.969 490 A HA 0.162 4.470 4.320 -0.020 0.000 0.218 490 A C 2.413 179.892 177.584 -0.175 0.000 1.169 490 A CA 1.427 53.095 52.037 -0.616 0.000 0.635 490 A CB -0.274 18.263 19.000 -0.771 0.000 0.810 490 A HN 0.384 nan 8.150 nan 0.000 0.445 491 M N -1.063 118.492 119.600 -0.074 0.000 2.200 491 M HA -0.160 4.308 4.480 -0.020 0.000 0.265 491 M C 2.335 178.631 176.300 -0.007 0.000 1.066 491 M CA 1.271 56.572 55.300 0.003 0.000 1.127 491 M CB -0.328 32.271 32.600 -0.001 0.000 1.379 491 M HN 0.488 nan 8.290 nan 0.000 0.420 492 Q N 0.248 120.017 119.800 -0.051 0.000 2.123 492 Q HA -0.055 4.273 4.340 -0.020 0.000 0.199 492 Q C 1.965 177.942 176.000 -0.039 0.000 0.966 492 Q CA 1.118 56.887 55.803 -0.056 0.000 0.845 492 Q CB 0.016 28.695 28.738 -0.098 0.000 0.907 492 Q HN 0.545 nan 8.270 nan 0.000 0.439 493 I N 0.463 121.020 120.570 -0.022 0.000 2.286 493 I HA -0.249 3.909 4.170 -0.020 0.000 0.245 493 I C 2.299 178.466 176.117 0.083 0.000 1.104 493 I CA 0.645 61.963 61.300 0.030 0.000 1.397 493 I CB -0.144 37.905 38.000 0.080 0.000 1.072 493 I HN 0.194 nan 8.210 nan 0.000 0.417 494 L N 0.380 121.713 121.223 0.183 0.000 1.989 494 L HA -0.254 4.074 4.340 -0.020 0.000 0.211 494 L C 2.591 179.478 176.870 0.028 0.000 1.071 494 L CA 1.881 56.792 54.840 0.120 0.000 0.749 494 L CB -0.406 41.764 42.059 0.185 0.000 0.890 494 L HN 0.237 nan 8.230 nan 0.000 0.431 495 T N -1.257 113.307 114.554 0.016 0.000 2.788 495 T HA -0.168 4.170 4.350 -0.020 0.000 0.268 495 T C 1.703 176.377 174.700 -0.043 0.000 1.044 495 T CA 1.802 63.893 62.100 -0.015 0.000 1.139 495 T CB -0.354 68.504 68.868 -0.016 0.000 0.867 495 T HN 0.449 nan 8.240 nan 0.000 0.454 496 T N 2.350 116.875 114.554 -0.048 0.000 2.770 496 T HA 0.110 4.448 4.350 -0.020 0.000 0.263 496 T C 2.013 176.646 174.700 -0.113 0.000 1.039 496 T CA 0.755 62.811 62.100 -0.074 0.000 1.142 496 T CB -0.393 68.435 68.868 -0.066 0.000 0.868 496 T HN 0.251 nan 8.240 nan 0.000 0.435 497 L N 0.888 122.047 121.223 -0.108 0.000 1.994 497 L HA -0.091 4.237 4.340 -0.020 0.000 0.208 497 L C 2.700 179.494 176.870 -0.127 0.000 1.071 497 L CA 1.050 55.809 54.840 -0.134 0.000 0.745 497 L CB -0.889 41.102 42.059 -0.114 0.000 0.892 497 L HN 0.142 nan 8.230 nan 0.000 0.431 498 V N 0.025 119.895 119.914 -0.072 0.000 2.343 498 V HA -0.274 3.834 4.120 -0.020 0.000 0.247 498 V C 1.876 177.887 176.094 -0.139 0.000 1.051 498 V CA 2.226 64.490 62.300 -0.061 0.000 1.036 498 V CB -0.871 30.941 31.823 -0.018 0.000 0.654 498 V HN 0.501 nan 8.190 nan 0.000 0.451 499 N N -0.189 118.431 118.700 -0.133 0.000 2.409 499 N HA -0.090 4.638 4.740 -0.020 0.000 0.179 499 N C 1.932 177.347 175.510 -0.159 0.000 1.032 499 N CA 0.965 53.926 53.050 -0.147 0.000 0.898 499 N CB -0.046 38.377 38.487 -0.107 0.000 0.971 499 N HN 0.339 nan 8.380 nan 0.000 0.441 500 S N 0.799 116.377 115.700 -0.204 0.000 2.383 500 S HA 0.004 4.462 4.470 -0.020 0.000 0.227 500 S C 1.885 176.350 174.600 -0.226 0.000 1.026 500 S CA 0.638 58.690 58.200 -0.247 0.000 0.981 500 S CB -0.062 62.874 63.200 -0.440 0.000 0.818 500 S HN 0.262 nan 8.310 nan 0.000 0.472 501 I N 1.351 121.748 120.570 -0.287 0.000 2.179 501 I HA -0.172 3.986 4.170 -0.020 0.000 0.242 501 I C 2.002 178.070 176.117 -0.082 0.000 1.088 501 I CA 1.199 62.476 61.300 -0.039 0.000 1.357 501 I CB -0.310 37.682 38.000 -0.014 0.000 1.051 501 I HN 0.228 nan 8.210 nan 0.000 0.409 502 L N 0.014 121.086 121.223 -0.251 0.000 2.217 502 L HA -0.152 4.176 4.340 -0.020 0.000 0.211 502 L C 2.462 179.207 176.870 -0.209 0.000 1.107 502 L CA 1.058 55.676 54.840 -0.370 0.000 0.783 502 L CB -0.476 41.302 42.059 -0.469 0.000 0.919 502 L HN 0.269 nan 8.230 nan 0.000 0.442 503 E N 0.029 120.156 120.200 -0.123 0.000 2.051 503 E HA -0.264 4.074 4.350 -0.020 0.000 0.192 503 E C 2.226 178.824 176.600 -0.005 0.000 0.991 503 E CA 0.999 57.364 56.400 -0.057 0.000 0.799 503 E CB 0.074 29.755 29.700 -0.032 0.000 0.748 503 E HN 0.162 nan 8.360 nan 0.000 0.449 504 R N 1.025 121.557 120.500 0.054 0.000 2.115 504 R HA -0.040 4.288 4.340 -0.020 0.000 0.230 504 R C 2.122 178.439 176.300 0.028 0.000 1.111 504 R CA 0.833 56.985 56.100 0.087 0.000 0.976 504 R CB -0.555 29.879 30.300 0.222 0.000 0.870 504 R HN 0.193 nan 8.270 nan 0.000 0.445 505 L N 0.026 121.242 121.223 -0.012 0.000 2.056 505 L HA -0.160 4.168 4.340 -0.020 0.000 0.207 505 L C 1.149 178.010 176.870 -0.015 0.000 1.078 505 L CA 1.828 56.646 54.840 -0.036 0.000 0.749 505 L CB -0.355 41.630 42.059 -0.123 0.000 0.901 505 L HN 0.215 nan 8.230 nan 0.000 0.433 506 D N -0.410 119.976 120.400 -0.023 0.000 2.178 506 D HA -0.222 4.406 4.640 -0.020 0.000 0.201 506 D C 2.022 178.409 176.300 0.145 0.000 0.980 506 D CA 0.924 54.976 54.000 0.087 0.000 0.842 506 D CB 0.121 40.927 40.800 0.009 0.000 0.948 506 D HN 0.350 nan 8.370 nan 0.000 0.472 507 E N 0.509 120.739 120.200 0.050 0.000 2.072 507 E HA -0.152 4.186 4.350 -0.020 0.000 0.190 507 E C 1.536 178.129 176.600 -0.011 0.000 0.982 507 E CA 0.736 57.148 56.400 0.020 0.000 0.803 507 E CB 0.132 29.841 29.700 0.015 0.000 0.755 507 E HN 0.311 nan 8.360 nan 0.000 0.453 508 E N -0.510 119.682 120.200 -0.013 0.000 2.274 508 E HA -0.091 4.247 4.350 -0.020 0.000 0.194 508 E C 1.285 177.848 176.600 -0.061 0.000 0.996 508 E CA 1.374 57.753 56.400 -0.036 0.000 0.840 508 E CB 0.202 29.882 29.700 -0.033 0.000 0.772 508 E HN 0.273 nan 8.360 nan 0.000 0.491 509 T N -2.161 112.364 114.554 -0.049 0.000 3.176 509 T HA 0.223 4.561 4.350 -0.020 0.000 0.263 509 T C 1.144 175.678 174.700 -0.276 0.000 1.021 509 T CA -0.450 61.585 62.100 -0.109 0.000 0.905 509 T CB 0.252 69.093 68.868 -0.045 0.000 1.057 509 T HN -0.101 nan 8.240 nan 0.000 0.558 510 R N 1.226 121.530 120.500 -0.327 0.000 2.320 510 R HA 0.324 4.652 4.340 -0.020 0.000 0.211 510 R C 0.941 177.052 176.300 -0.316 0.000 0.931 510 R CA -0.080 55.691 56.100 -0.548 0.000 1.071 510 R CB -0.355 29.785 30.300 -0.268 0.000 1.025 510 R HN 0.428 nan 8.270 nan 0.000 0.495 511 G N 0.804 109.479 108.800 -0.208 0.000 2.327 511 G HA2 0.216 4.164 3.960 -0.020 0.000 0.302 511 G HA3 0.216 4.164 3.960 -0.020 0.000 0.302 511 G C -0.104 174.740 174.900 -0.093 0.000 1.113 511 G CA -0.614 44.415 45.100 -0.118 0.000 0.921 511 G HN 0.127 nan 8.290 nan 0.000 0.425 512 M N 1.962 121.521 119.600 -0.069 0.000 2.327 512 M HA -0.021 4.447 4.480 -0.020 0.000 0.353 512 M C 1.175 177.473 176.300 -0.003 0.000 1.539 512 M CA 0.938 56.217 55.300 -0.035 0.000 1.039 512 M CB 0.299 32.885 32.600 -0.025 0.000 1.967 512 M HN 0.930 nan 8.290 nan 0.000 0.459 513 Q N 0.858 120.670 119.800 0.020 0.000 2.439 513 Q HA -0.299 4.029 4.340 -0.020 0.000 0.247 513 Q C 0.019 176.059 176.000 0.066 0.000 0.899 513 Q CA 1.118 56.950 55.803 0.048 0.000 1.201 513 Q CB -0.546 28.211 28.738 0.031 0.000 1.608 513 Q HN 0.899 nan 8.270 nan 0.000 0.563 514 A N -1.310 121.547 122.820 0.061 0.000 2.121 514 A HA 0.157 4.465 4.320 -0.020 0.000 0.215 514 A C 1.492 179.158 177.584 0.137 0.000 1.861 514 A CA 0.996 53.077 52.037 0.074 0.000 0.850 514 A CB -0.023 18.992 19.000 0.025 0.000 1.346 514 A HN 0.625 nan 8.150 nan 0.000 0.597 515 T N -2.037 112.530 114.554 0.021 0.000 3.043 515 T HA 0.064 4.402 4.350 -0.020 0.000 0.272 515 T C 0.756 175.243 174.700 -0.356 0.000 0.990 515 T CA 0.833 62.854 62.100 -0.131 0.000 0.897 515 T CB 0.043 68.838 68.868 -0.122 0.000 1.111 515 T HN 0.416 nan 8.240 nan 0.000 0.529 516 D N 1.814 122.110 120.400 -0.174 0.000 2.378 516 D HA -0.146 4.482 4.640 -0.020 0.000 0.227 516 D C 1.583 177.838 176.300 -0.074 0.000 1.012 516 D CA 0.225 54.133 54.000 -0.153 0.000 0.905 516 D CB -0.768 39.959 40.800 -0.121 0.000 0.895 516 D HN 0.705 nan 8.370 nan 0.000 0.532 517 Y N 0.231 120.555 120.300 0.040 0.000 2.403 517 Y HA -0.029 4.509 4.550 -0.020 0.000 0.291 517 Y C 1.220 177.159 175.900 0.065 0.000 1.143 517 Y CA 0.978 59.106 58.100 0.046 0.000 1.257 517 Y CB -1.080 37.398 38.460 0.031 0.000 0.984 517 Y HN -0.055 nan 8.280 nan 0.000 0.550 518 N N -0.069 118.393 118.700 -0.396 0.000 2.328 518 N HA -0.029 4.699 4.740 -0.020 0.000 0.247 518 N C -0.714 174.772 175.510 -0.041 0.000 1.165 518 N CA -0.171 52.779 53.050 -0.167 0.000 0.873 518 N CB -0.507 37.806 38.487 -0.290 0.000 1.125 518 N HN 0.504 nan 8.380 nan 0.000 0.513 519 H N 0.441 119.441 119.070 -0.116 0.000 2.652 519 H HA 0.149 4.693 4.556 -0.020 0.000 0.233 519 H C -0.876 174.430 175.328 -0.037 0.000 1.762 519 H CA -0.633 55.367 56.048 -0.080 0.000 1.285 519 H CB -0.007 29.710 29.762 -0.075 0.000 1.668 519 H HN 0.247 nan 8.280 nan 0.000 0.550 520 D N 2.578 122.930 120.400 -0.079 0.000 2.389 520 D HA -0.082 4.546 4.640 -0.020 0.000 0.247 520 D C 1.374 177.607 176.300 -0.112 0.000 1.128 520 D CA -0.267 53.701 54.000 -0.053 0.000 0.884 520 D CB 1.804 42.607 40.800 0.005 0.000 1.194 520 D HN 0.420 nan 8.370 nan 0.000 0.441 521 L N 3.322 124.507 121.223 -0.062 0.000 2.027 521 L HA -0.051 4.277 4.340 -0.020 0.000 0.206 521 L C 0.269 177.107 176.870 -0.054 0.000 1.074 521 L CA 1.504 56.305 54.840 -0.065 0.000 0.745 521 L CB 0.239 42.280 42.059 -0.029 0.000 0.898 521 L HN 0.202 nan 8.230 nan 0.000 0.433 522 V N 1.799 121.702 119.914 -0.019 0.000 2.394 522 V HA 0.469 4.577 4.120 -0.020 0.000 0.282 522 V C 0.082 176.198 176.094 0.037 0.000 1.031 522 V CA -0.664 61.638 62.300 0.003 0.000 0.881 522 V CB 1.234 33.068 31.823 0.018 0.000 0.982 522 V HN 0.293 nan 8.190 nan 0.000 0.451 523 R N 0.000 120.525 120.500 0.041 0.000 2.786 523 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 523 R CA 0.000 56.190 56.100 0.150 0.000 0.921 523 R CB 0.000 30.257 30.300 -0.071 0.000 0.687 523 R HN 0.000 nan 8.270 nan 0.000 0.535