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 2min_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 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 Q N 1.063 120.869 119.800 0.010 0.000 2.397 3 Q HA 0.441 4.753 4.340 -0.047 0.000 0.275 3 Q C -1.339 174.656 176.000 -0.007 0.000 1.090 3 Q CA -0.602 55.199 55.803 -0.004 0.000 0.809 3 Q CB 2.294 31.029 28.738 -0.005 0.000 1.362 3 Q HN 0.660 nan 8.270 nan 0.000 0.431 4 Q N 1.015 120.807 119.800 -0.014 0.000 2.303 4 Q HA 0.210 4.522 4.340 -0.047 0.000 0.257 4 Q C 0.864 176.857 176.000 -0.012 0.000 0.941 4 Q CA -0.247 55.549 55.803 -0.012 0.000 0.931 4 Q CB 2.112 30.842 28.738 -0.014 0.000 1.215 4 Q HN 0.430 nan 8.270 nan 0.000 0.437 5 V N 3.462 123.371 119.914 -0.008 0.000 2.720 5 V HA -0.218 3.874 4.120 -0.047 0.000 0.256 5 V C 1.415 177.504 176.094 -0.007 0.000 1.082 5 V CA 2.452 64.748 62.300 -0.007 0.000 1.101 5 V CB -0.216 31.605 31.823 -0.003 0.000 0.693 5 V HN 0.882 nan 8.190 nan 0.000 0.479 6 D N -0.619 119.776 120.400 -0.008 0.000 2.323 6 D HA -0.092 4.519 4.640 -0.047 0.000 0.209 6 D C 1.240 177.533 176.300 -0.011 0.000 0.973 6 D CA 0.367 54.362 54.000 -0.008 0.000 0.874 6 D CB 0.118 40.914 40.800 -0.006 0.000 0.930 6 D HN 0.430 nan 8.370 nan 0.000 0.521 7 K N 1.128 121.519 120.400 -0.016 0.000 2.920 7 K HA 0.181 4.472 4.320 -0.047 0.000 0.175 7 K C -0.687 175.895 176.600 -0.030 0.000 1.099 7 K CA -0.590 55.684 56.287 -0.021 0.000 0.939 7 K CB 0.777 33.264 32.500 -0.023 0.000 1.148 7 K HN -0.123 nan 8.250 nan 0.000 0.613 8 I N 3.217 123.770 120.570 -0.028 0.000 2.618 8 I HA 0.019 4.160 4.170 -0.047 0.000 0.284 8 I C 0.433 176.516 176.117 -0.056 0.000 1.146 8 I CA 0.361 61.639 61.300 -0.036 0.000 1.425 8 I CB 0.423 38.407 38.000 -0.026 0.000 1.383 8 I HN 0.287 nan 8.210 nan 0.000 0.562 9 K N 5.422 125.772 120.400 -0.084 0.000 2.213 9 K HA 0.637 4.929 4.320 -0.047 0.000 0.270 9 K C 0.002 176.510 176.600 -0.154 0.000 1.002 9 K CA -0.546 55.664 56.287 -0.128 0.000 0.868 9 K CB 1.866 34.262 32.500 -0.172 0.000 1.093 9 K HN 0.712 nan 8.250 nan 0.000 0.454 10 A N 1.498 124.241 122.820 -0.129 0.000 2.267 10 A HA 0.121 4.412 4.320 -0.047 0.000 0.271 10 A C 1.540 178.996 177.584 -0.213 0.000 1.131 10 A CA 0.200 52.167 52.037 -0.115 0.000 0.818 10 A CB 0.106 19.088 19.000 -0.030 0.000 1.118 10 A HN 0.868 nan 8.150 nan 0.000 0.501 11 S N -1.124 114.478 115.700 -0.164 0.000 2.372 11 S HA -0.231 4.211 4.470 -0.047 0.000 0.227 11 S C 0.689 175.206 174.600 -0.139 0.000 1.044 11 S CA 1.824 59.885 58.200 -0.232 0.000 1.050 11 S CB -0.676 62.650 63.200 0.210 0.000 0.901 11 S HN 0.876 nan 8.310 nan 0.000 0.447 12 Y N 4.937 125.200 120.300 -0.062 0.000 2.341 12 Y HA 0.496 5.018 4.550 -0.046 0.000 0.340 12 Y C -2.179 173.677 175.900 -0.073 0.000 0.997 12 Y CA -2.429 55.648 58.100 -0.038 0.000 1.149 12 Y CB 1.726 40.192 38.460 0.010 0.000 1.171 12 Y HN 0.085 nan 8.280 nan 0.000 0.494 13 P HA 0.007 nan 4.420 nan 0.000 0.272 13 P C 1.131 178.175 177.300 -0.426 0.000 1.408 13 P CA 0.124 62.741 63.100 -0.804 0.000 0.996 13 P CB 0.461 31.634 31.700 -0.879 0.000 1.481 14 L N 0.248 121.196 121.223 -0.458 0.000 2.051 14 L HA -0.152 4.159 4.340 -0.047 0.000 0.214 14 L C 1.686 178.239 176.870 -0.528 0.000 1.076 14 L CA 2.154 56.679 54.840 -0.524 0.000 0.758 14 L CB -1.316 40.265 42.059 -0.796 0.000 0.890 14 L HN -0.174 nan 8.230 nan 0.000 0.433 15 F N -0.850 118.941 119.950 -0.266 0.000 2.771 15 F HA 0.037 4.536 4.527 -0.047 0.000 0.299 15 F C 1.855 177.638 175.800 -0.028 0.000 1.177 15 F CA 0.327 58.169 58.000 -0.262 0.000 1.450 15 F CB -0.746 38.111 39.000 -0.238 0.000 1.114 15 F HN 0.074 nan 8.300 nan 0.000 0.587 16 L N -1.165 120.104 121.223 0.076 0.000 2.509 16 L HA 0.053 4.365 4.340 -0.047 0.000 0.222 16 L C 0.287 177.211 176.870 0.091 0.000 1.123 16 L CA -0.007 54.881 54.840 0.080 0.000 0.856 16 L CB -0.393 41.670 42.059 0.007 0.000 0.985 16 L HN -0.152 nan 8.230 nan 0.000 0.456 17 D N 0.580 121.053 120.400 0.120 0.000 2.488 17 D HA -0.080 4.532 4.640 -0.047 0.000 0.238 17 D C 1.021 177.414 176.300 0.155 0.000 1.138 17 D CA 0.320 54.403 54.000 0.137 0.000 0.873 17 D CB 1.168 42.086 40.800 0.197 0.000 1.183 17 D HN -0.050 nan 8.370 nan 0.000 0.458 18 Q N 2.095 121.946 119.800 0.085 0.000 2.096 18 Q HA -0.230 4.082 4.340 -0.047 0.000 0.208 18 Q C 1.258 177.292 176.000 0.056 0.000 0.993 18 Q CA 2.189 58.030 55.803 0.064 0.000 0.862 18 Q CB -0.099 28.659 28.738 0.033 0.000 0.915 18 Q HN 0.630 nan 8.270 nan 0.000 0.416 19 D N -1.490 118.918 120.400 0.013 0.000 2.144 19 D HA -0.208 4.404 4.640 -0.047 0.000 0.199 19 D C 1.503 177.772 176.300 -0.052 0.000 0.984 19 D CA 1.331 55.295 54.000 -0.059 0.000 0.834 19 D CB -0.852 39.853 40.800 -0.158 0.000 0.955 19 D HN 0.388 nan 8.370 nan 0.000 0.465 20 Y N 0.987 121.339 120.300 0.087 0.000 2.220 20 Y HA 0.005 4.527 4.550 -0.046 0.000 0.291 20 Y C 2.591 178.551 175.900 0.101 0.000 1.129 20 Y CA 0.886 59.065 58.100 0.131 0.000 1.161 20 Y CB -0.296 38.309 38.460 0.242 0.000 0.997 20 Y HN -0.067 nan 8.280 nan 0.000 0.522 21 K N 0.342 120.892 120.400 0.249 0.000 2.063 21 K HA -0.209 4.083 4.320 -0.047 0.000 0.208 21 K C 1.297 177.962 176.600 0.108 0.000 1.048 21 K CA 2.034 58.415 56.287 0.157 0.000 0.928 21 K CB -0.183 32.388 32.500 0.119 0.000 0.713 21 K HN 0.249 nan 8.250 nan 0.000 0.442 22 D N 0.609 121.059 120.400 0.084 0.000 2.117 22 D HA -0.187 4.425 4.640 -0.047 0.000 0.198 22 D C 1.843 178.179 176.300 0.059 0.000 0.982 22 D CA 1.002 55.035 54.000 0.054 0.000 0.828 22 D CB -0.158 40.660 40.800 0.031 0.000 0.967 22 D HN 0.304 nan 8.370 nan 0.000 0.464 23 M N 0.246 119.889 119.600 0.072 0.000 2.117 23 M HA -0.143 4.308 4.480 -0.047 0.000 0.262 23 M C 1.949 178.308 176.300 0.097 0.000 1.065 23 M CA 1.210 56.558 55.300 0.080 0.000 1.114 23 M CB 0.009 32.661 32.600 0.086 0.000 1.361 23 M HN -0.016 nan 8.290 nan 0.000 0.408 24 L N -0.083 121.204 121.223 0.107 0.000 2.093 24 L HA -0.127 4.184 4.340 -0.047 0.000 0.208 24 L C 2.752 179.660 176.870 0.064 0.000 1.085 24 L CA 1.049 55.937 54.840 0.080 0.000 0.755 24 L CB -0.896 41.206 42.059 0.072 0.000 0.904 24 L HN 0.390 nan 8.230 nan 0.000 0.435 25 A N 0.008 122.862 122.820 0.057 0.000 1.933 25 A HA -0.195 4.097 4.320 -0.047 0.000 0.218 25 A C 2.321 179.918 177.584 0.021 0.000 1.175 25 A CA 1.456 53.515 52.037 0.036 0.000 0.628 25 A CB -0.266 18.753 19.000 0.032 0.000 0.814 25 A HN 0.277 nan 8.150 nan 0.000 0.444 26 K N -0.296 120.123 120.400 0.032 0.000 2.103 26 K HA -0.125 4.167 4.320 -0.047 0.000 0.204 26 K C 2.140 178.760 176.600 0.033 0.000 1.052 26 K CA 1.341 57.637 56.287 0.016 0.000 0.945 26 K CB -0.205 32.323 32.500 0.047 0.000 0.722 26 K HN 0.570 nan 8.250 nan 0.000 0.443 27 K N 1.654 122.128 120.400 0.122 0.000 2.032 27 K HA -0.192 4.100 4.320 -0.047 0.000 0.209 27 K C 2.341 179.035 176.600 0.158 0.000 1.048 27 K CA 1.214 57.645 56.287 0.240 0.000 0.927 27 K CB -0.046 32.557 32.500 0.171 0.000 0.712 27 K HN -0.046 nan 8.250 nan 0.000 0.441 28 R N 0.769 121.308 120.500 0.065 0.000 2.082 28 R HA -0.167 4.145 4.340 -0.047 0.000 0.234 28 R C 1.489 177.766 176.300 -0.038 0.000 1.136 28 R CA 2.289 58.406 56.100 0.028 0.000 0.935 28 R CB -0.505 29.809 30.300 0.023 0.000 0.842 28 R HN 0.324 nan 8.270 nan 0.000 0.430 29 D N -0.835 119.517 120.400 -0.080 0.000 2.144 29 D HA -0.079 4.533 4.640 -0.047 0.000 0.200 29 D C 1.721 177.858 176.300 -0.273 0.000 0.978 29 D CA 1.497 55.416 54.000 -0.135 0.000 0.833 29 D CB -0.350 40.386 40.800 -0.107 0.000 0.961 29 D HN 0.535 nan 8.370 nan 0.000 0.470 30 G N -0.554 107.944 108.800 -0.504 0.000 2.396 30 G HA2 -0.124 3.808 3.960 -0.047 0.000 0.214 30 G HA3 -0.124 3.808 3.960 -0.047 0.000 0.214 30 G C 0.955 175.220 174.900 -1.057 0.000 1.166 30 G CA 0.309 44.775 45.100 -1.058 0.000 0.793 30 G HN 0.236 nan 8.290 nan 0.000 0.533 31 F N -0.597 119.348 119.950 -0.009 0.000 2.880 31 F HA 0.380 4.878 4.527 -0.048 0.000 0.346 31 F C 2.026 177.818 175.800 -0.012 0.000 1.054 31 F CA -0.429 57.564 58.000 -0.011 0.000 1.151 31 F CB 0.502 39.497 39.000 -0.008 0.000 1.066 31 F HN 0.057 nan 8.300 nan 0.000 0.566 32 E N 0.874 121.130 120.200 0.095 0.000 2.371 32 E HA -0.038 4.284 4.350 -0.047 0.000 0.194 32 E C 0.013 176.627 176.600 0.022 0.000 1.012 32 E CA 0.346 56.787 56.400 0.068 0.000 0.860 32 E CB -0.069 29.667 29.700 0.059 0.000 0.811 32 E HN 0.307 nan 8.360 nan 0.000 0.502 33 E N 1.365 121.554 120.200 -0.018 0.000 2.269 33 E HA -0.231 4.090 4.350 -0.047 0.000 0.223 33 E C -0.221 176.332 176.600 -0.077 0.000 1.244 33 E CA 0.335 56.698 56.400 -0.061 0.000 0.713 33 E CB -1.017 28.647 29.700 -0.061 0.000 1.178 33 E HN 0.136 nan 8.360 nan 0.000 0.370 34 K N 0.802 121.181 120.400 -0.035 0.000 2.295 34 K HA 0.137 4.429 4.320 -0.047 0.000 0.270 34 K C -0.229 176.368 176.600 -0.005 0.000 1.011 34 K CA -0.302 55.996 56.287 0.020 0.000 0.953 34 K CB 0.430 32.956 32.500 0.043 0.000 0.956 34 K HN 0.019 nan 8.250 nan 0.000 0.477 35 Y N 3.193 123.497 120.300 0.007 0.000 2.578 35 Y HA 0.018 4.540 4.550 -0.046 0.000 0.339 35 Y C -1.662 174.244 175.900 0.009 0.000 1.231 35 Y CA -1.062 57.042 58.100 0.008 0.000 1.461 35 Y CB 0.125 38.594 38.460 0.015 0.000 1.323 35 Y HN 0.574 nan 8.280 nan 0.000 0.590 36 P HA -0.055 nan 4.420 nan 0.000 0.266 36 P C 0.099 177.464 177.300 0.108 0.000 1.195 36 P CA -0.031 63.126 63.100 0.094 0.000 0.768 36 P CB 0.795 32.536 31.700 0.069 0.000 0.838 37 Q N 3.135 122.981 119.800 0.075 0.000 2.112 37 Q HA -0.240 4.071 4.340 -0.047 0.000 0.206 37 Q C 1.375 177.417 176.000 0.069 0.000 0.987 37 Q CA 2.291 58.136 55.803 0.070 0.000 0.858 37 Q CB -0.743 28.027 28.738 0.052 0.000 0.905 37 Q HN 0.554 nan 8.270 nan 0.000 0.420 38 D N -0.785 119.651 120.400 0.060 0.000 2.149 38 D HA -0.220 4.391 4.640 -0.047 0.000 0.198 38 D C 1.575 177.912 176.300 0.062 0.000 0.990 38 D CA 1.052 55.084 54.000 0.053 0.000 0.839 38 D CB -0.179 40.645 40.800 0.042 0.000 0.948 38 D HN 0.125 nan 8.370 nan 0.000 0.460 39 K N 1.017 121.464 120.400 0.078 0.000 2.103 39 K HA -0.001 4.291 4.320 -0.047 0.000 0.204 39 K C 2.473 179.110 176.600 0.060 0.000 1.052 39 K CA 0.247 56.578 56.287 0.075 0.000 0.945 39 K CB -0.315 32.266 32.500 0.136 0.000 0.722 39 K HN 0.289 nan 8.250 nan 0.000 0.443 40 I N 1.441 122.058 120.570 0.078 0.000 2.179 40 I HA -0.309 3.833 4.170 -0.047 0.000 0.242 40 I C 1.727 177.921 176.117 0.129 0.000 1.088 40 I CA 1.384 62.732 61.300 0.081 0.000 1.357 40 I CB -0.283 37.768 38.000 0.085 0.000 1.051 40 I HN 0.099 nan 8.210 nan 0.000 0.409 41 D N 0.490 120.961 120.400 0.118 0.000 2.117 41 D HA -0.230 4.381 4.640 -0.047 0.000 0.197 41 D C 1.976 178.366 176.300 0.150 0.000 0.987 41 D CA 1.199 55.283 54.000 0.139 0.000 0.829 41 D CB -0.335 40.511 40.800 0.077 0.000 0.961 41 D HN 0.436 nan 8.370 nan 0.000 0.460 42 E N 0.664 120.922 120.200 0.096 0.000 2.038 42 E HA -0.161 4.161 4.350 -0.047 0.000 0.195 42 E C 2.124 178.787 176.600 0.105 0.000 1.000 42 E CA 1.012 57.456 56.400 0.074 0.000 0.803 42 E CB 0.125 29.846 29.700 0.036 0.000 0.750 42 E HN 0.008 nan 8.360 nan 0.000 0.448 43 V N 0.834 120.815 119.914 0.111 0.000 2.427 43 V HA -0.215 3.877 4.120 -0.047 0.000 0.248 43 V C 2.107 178.301 176.094 0.166 0.000 1.051 43 V CA 1.826 64.232 62.300 0.178 0.000 1.048 43 V CB -0.664 31.224 31.823 0.107 0.000 0.666 43 V HN 0.353 nan 8.190 nan 0.000 0.456 44 F N 0.985 120.945 119.950 0.017 0.000 2.095 44 F HA -0.258 4.240 4.527 -0.048 0.000 0.298 44 F C 2.481 178.175 175.800 -0.177 0.000 1.104 44 F CA 2.287 60.253 58.000 -0.056 0.000 1.232 44 F CB -0.259 38.763 39.000 0.036 0.000 0.987 44 F HN 0.103 nan 8.300 nan 0.000 0.475 45 Q N -0.460 119.283 119.800 -0.095 0.000 2.119 45 Q HA -0.210 4.101 4.340 -0.047 0.000 0.201 45 Q C 1.875 177.698 176.000 -0.296 0.000 0.972 45 Q CA 2.113 57.761 55.803 -0.258 0.000 0.847 45 Q CB -0.944 27.762 28.738 -0.054 0.000 0.903 45 Q HN 0.661 nan 8.270 nan 0.000 0.433 46 W N 0.619 121.743 121.300 -0.293 0.000 2.338 46 W HA -0.181 4.451 4.660 -0.046 0.000 0.304 46 W C 1.914 178.164 176.519 -0.448 0.000 1.212 46 W CA 2.616 59.806 57.345 -0.258 0.000 1.264 46 W CB -0.790 28.588 29.460 -0.137 0.000 1.142 46 W HN 0.255 nan 8.180 nan 0.000 0.512 47 T N -2.509 111.465 114.554 -0.967 0.000 3.098 47 T HA -0.131 4.191 4.350 -0.047 0.000 0.266 47 T C 1.464 175.387 174.700 -1.294 0.000 1.145 47 T CA 1.589 62.654 62.100 -1.724 0.000 1.092 47 T CB -1.000 67.040 68.868 -1.381 0.000 0.908 47 T HN 0.300 nan 8.240 nan 0.000 0.526 48 T N -0.489 113.378 114.554 -1.146 0.000 3.081 48 T HA 0.140 4.462 4.350 -0.047 0.000 0.250 48 T C 1.089 175.409 174.700 -0.632 0.000 1.100 48 T CA 0.265 61.634 62.100 -1.218 0.000 1.038 48 T CB -0.445 67.482 68.868 -1.568 0.000 0.962 48 T HN 0.626 nan 8.240 nan 0.000 0.516 49 T N -0.575 113.689 114.554 -0.483 0.000 2.816 49 T HA 0.383 4.705 4.350 -0.047 0.000 0.282 49 T C 1.111 175.716 174.700 -0.157 0.000 0.993 49 T CA -0.876 61.067 62.100 -0.262 0.000 0.994 49 T CB 1.237 70.001 68.868 -0.174 0.000 1.025 49 T HN -0.096 nan 8.240 nan 0.000 0.529 50 K N 0.339 120.685 120.400 -0.090 0.000 2.148 50 K HA -0.091 4.201 4.320 -0.047 0.000 0.204 50 K C 2.165 178.746 176.600 -0.032 0.000 1.050 50 K CA 1.387 57.641 56.287 -0.055 0.000 0.942 50 K CB -0.192 32.285 32.500 -0.039 0.000 0.724 50 K HN 0.675 nan 8.250 nan 0.000 0.446 51 E N 0.036 120.232 120.200 -0.007 0.000 2.058 51 E HA -0.211 4.111 4.350 -0.047 0.000 0.194 51 E C 1.795 178.406 176.600 0.018 0.000 0.997 51 E CA 1.270 57.700 56.400 0.052 0.000 0.801 51 E CB -0.434 29.361 29.700 0.159 0.000 0.746 51 E HN 0.301 nan 8.360 nan 0.000 0.450 52 Y N 1.460 121.588 120.300 -0.286 0.000 2.181 52 Y HA -0.295 4.226 4.550 -0.048 0.000 0.288 52 Y C 2.500 178.265 175.900 -0.224 0.000 1.146 52 Y CA 2.199 60.002 58.100 -0.494 0.000 1.164 52 Y CB -0.177 37.708 38.460 -0.958 0.000 0.982 52 Y HN 0.072 nan 8.280 nan 0.000 0.515 53 Q N 0.188 119.964 119.800 -0.041 0.000 2.061 53 Q HA -0.265 4.047 4.340 -0.047 0.000 0.204 53 Q C 1.981 178.043 176.000 0.104 0.000 0.984 53 Q CA 2.276 58.108 55.803 0.048 0.000 0.846 53 Q CB -0.159 28.592 28.738 0.022 0.000 0.902 53 Q HN 0.644 nan 8.270 nan 0.000 0.421 54 E N -0.005 120.208 120.200 0.022 0.000 2.070 54 E HA -0.226 4.095 4.350 -0.047 0.000 0.197 54 E C 1.991 178.625 176.600 0.057 0.000 1.004 54 E CA 1.350 57.776 56.400 0.043 0.000 0.805 54 E CB -0.092 29.619 29.700 0.018 0.000 0.744 54 E HN 0.247 nan 8.360 nan 0.000 0.451 55 L N 1.518 122.726 121.223 -0.026 0.000 2.042 55 L HA -0.194 4.118 4.340 -0.047 0.000 0.210 55 L C 2.111 178.919 176.870 -0.104 0.000 1.076 55 L CA 1.574 56.376 54.840 -0.063 0.000 0.749 55 L CB -0.995 41.001 42.059 -0.105 0.000 0.893 55 L HN 0.174 nan 8.230 nan 0.000 0.432 56 N N -0.382 118.200 118.700 -0.197 0.000 2.142 56 N HA -0.214 4.498 4.740 -0.047 0.000 0.186 56 N C 1.751 177.263 175.510 0.003 0.000 1.023 56 N CA 1.408 54.347 53.050 -0.184 0.000 0.852 56 N CB -0.257 38.072 38.487 -0.263 0.000 0.998 56 N HN 0.263 nan 8.380 nan 0.000 0.424 57 F N 0.853 120.832 119.950 0.048 0.000 2.661 57 F HA 0.134 4.639 4.527 -0.038 0.000 0.298 57 F C 2.054 177.889 175.800 0.059 0.000 1.137 57 F CA 0.494 58.543 58.000 0.082 0.000 1.454 57 F CB 0.024 39.018 39.000 -0.011 0.000 1.103 57 F HN 0.139 nan 8.300 nan 0.000 0.577 58 Q N -0.332 119.560 119.800 0.154 0.000 2.444 58 Q HA 0.030 4.342 4.340 -0.047 0.000 0.206 58 Q C 0.395 176.431 176.000 0.059 0.000 0.948 58 Q CA 0.005 55.863 55.803 0.092 0.000 0.946 58 Q CB 0.064 28.838 28.738 0.061 0.000 1.027 58 Q HN 0.211 nan 8.270 nan 0.000 0.513 59 R N 0.772 121.303 120.500 0.051 0.000 2.502 59 R HA -0.060 4.251 4.340 -0.047 0.000 0.292 59 R C 0.564 176.888 176.300 0.040 0.000 0.998 59 R CA 0.570 56.681 56.100 0.019 0.000 1.056 59 R CB 0.346 30.629 30.300 -0.029 0.000 0.939 59 R HN 0.275 nan 8.270 nan 0.000 0.411 60 E N 1.502 121.716 120.200 0.023 0.000 2.332 60 E HA 0.048 4.370 4.350 -0.047 0.000 0.202 60 E C 1.146 177.758 176.600 0.019 0.000 0.877 60 E CA 0.582 56.999 56.400 0.028 0.000 0.979 60 E CB 0.484 30.198 29.700 0.023 0.000 0.969 60 E HN 0.680 nan 8.360 nan 0.000 0.495 61 A N 0.746 123.568 122.820 0.003 0.000 1.963 61 A HA 0.179 4.470 4.320 -0.047 0.000 0.207 61 A C 0.817 178.391 177.584 -0.017 0.000 1.243 61 A CA -0.154 51.880 52.037 -0.004 0.000 0.728 61 A CB 0.122 19.115 19.000 -0.010 0.000 0.895 61 A HN 0.157 nan 8.150 nan 0.000 0.467 62 L N 1.359 122.559 121.223 -0.039 0.000 2.290 62 L HA 0.504 4.815 4.340 -0.047 0.000 0.284 62 L C -0.553 176.268 176.870 -0.081 0.000 1.078 62 L CA 0.529 55.328 54.840 -0.069 0.000 0.815 62 L CB 1.166 43.166 42.059 -0.098 0.000 1.162 62 L HN 0.096 nan 8.230 nan 0.000 0.435 63 T N 4.520 119.031 114.554 -0.071 0.000 2.859 63 T HA 0.663 4.985 4.350 -0.047 0.000 0.281 63 T C -0.911 173.712 174.700 -0.129 0.000 1.005 63 T CA -0.380 61.680 62.100 -0.067 0.000 1.025 63 T CB 1.434 70.322 68.868 0.033 0.000 0.977 63 T HN 0.389 nan 8.240 nan 0.000 0.458 64 V N 4.675 124.485 119.914 -0.172 0.000 2.525 64 V HA 0.403 4.494 4.120 -0.047 0.000 0.299 64 V C -0.576 175.435 176.094 -0.139 0.000 1.034 64 V CA -1.171 60.998 62.300 -0.218 0.000 0.863 64 V CB 1.416 33.006 31.823 -0.389 0.000 0.999 64 V HN 0.998 nan 8.190 nan 0.000 0.423 65 N N 3.177 121.786 118.700 -0.152 0.000 2.610 65 N HA -0.107 4.605 4.740 -0.047 0.000 0.271 65 N C -2.300 173.128 175.510 -0.136 0.000 1.146 65 N CA 0.372 53.324 53.050 -0.164 0.000 0.711 65 N CB -0.814 37.623 38.487 -0.084 0.000 0.883 65 N HN 0.505 nan 8.380 nan 0.000 0.548 66 P HA 0.218 nan 4.420 nan 0.000 0.271 66 P C -0.340 176.982 177.300 0.036 0.000 1.233 66 P CA -0.185 62.973 63.100 0.096 0.000 0.789 66 P CB 0.750 32.480 31.700 0.050 0.000 0.951 67 A N 1.596 124.553 122.820 0.229 0.000 3.105 67 A HA 0.437 4.729 4.320 -0.047 0.000 0.297 67 A C 0.149 177.859 177.584 0.211 0.000 0.977 67 A CA -0.293 51.866 52.037 0.204 0.000 1.020 67 A CB -0.345 18.765 19.000 0.184 0.000 1.098 67 A HN 0.610 nan 8.150 nan 0.000 0.497 68 K N -1.662 118.796 120.400 0.096 0.000 2.658 68 K HA 0.819 5.111 4.320 -0.047 0.000 0.293 68 K C -0.590 175.987 176.600 -0.038 0.000 1.026 68 K CA -0.467 55.862 56.287 0.070 0.000 0.871 68 K CB 0.980 33.492 32.500 0.021 0.000 1.524 68 K HN 0.566 nan 8.250 nan 0.000 0.400 69 A N 0.114 122.899 122.820 -0.058 0.000 2.548 69 A HA 0.817 5.108 4.320 -0.047 0.000 0.262 69 A C -0.551 177.046 177.584 0.020 0.000 1.271 69 A CA -0.369 51.606 52.037 -0.102 0.000 0.839 69 A CB 0.587 19.456 19.000 -0.218 0.000 1.381 69 A HN 1.157 nan 8.150 nan 0.000 0.468 70 C N -1.647 117.656 119.300 0.006 0.000 2.349 70 C HA 0.570 5.002 4.460 -0.047 0.000 0.361 70 C C 1.435 176.436 174.990 0.018 0.000 1.189 70 C CA -0.360 58.672 59.018 0.024 0.000 2.155 70 C CB 0.645 28.414 27.740 0.049 0.000 2.336 70 C HN 0.927 nan 8.230 nan 0.000 0.540 71 Q N 1.649 121.443 119.800 -0.009 0.000 2.047 71 Q HA -0.171 4.140 4.340 -0.047 0.000 0.211 71 Q C -0.342 175.636 176.000 -0.036 0.000 1.005 71 Q CA 2.738 58.531 55.803 -0.017 0.000 0.866 71 Q CB -1.278 27.433 28.738 -0.045 0.000 0.938 71 Q HN 0.760 nan 8.270 nan 0.000 0.414 72 P HA -0.148 nan 4.420 nan 0.000 0.225 72 P C 1.429 178.426 177.300 -0.505 0.000 1.148 72 P CA 0.869 63.831 63.100 -0.230 0.000 0.779 72 P CB -0.081 31.538 31.700 -0.136 0.000 0.780 73 L N 0.656 121.553 121.223 -0.545 0.000 2.012 73 L HA -0.045 4.267 4.340 -0.047 0.000 0.210 73 L C 2.545 179.583 176.870 0.281 0.000 1.073 73 L CA 2.489 57.146 54.840 -0.305 0.000 0.748 73 L CB -1.501 40.517 42.059 -0.068 0.000 0.891 73 L HN -0.037 nan 8.230 nan 0.000 0.431 74 G N -1.307 107.729 108.800 0.394 0.000 2.402 74 G HA2 -0.236 3.696 3.960 -0.047 0.000 0.216 74 G HA3 -0.236 3.696 3.960 -0.047 0.000 0.216 74 G C 1.615 176.756 174.900 0.403 0.000 1.162 74 G CA 0.705 46.228 45.100 0.706 0.000 0.777 74 G HN 0.623 nan 8.290 nan 0.000 0.539 75 A N 0.212 123.126 122.820 0.156 0.000 1.908 75 A HA 0.034 4.325 4.320 -0.047 0.000 0.218 75 A C 2.603 180.199 177.584 0.020 0.000 1.181 75 A CA 1.897 53.944 52.037 0.017 0.000 0.627 75 A CB -0.630 18.367 19.000 -0.005 0.000 0.818 75 A HN 0.266 nan 8.150 nan 0.000 0.445 76 V N -0.446 119.518 119.914 0.083 0.000 2.343 76 V HA -0.226 3.866 4.120 -0.047 0.000 0.247 76 V C 2.481 178.648 176.094 0.122 0.000 1.051 76 V CA 1.940 64.320 62.300 0.134 0.000 1.036 76 V CB -0.763 31.189 31.823 0.216 0.000 0.654 76 V HN 0.588 nan 8.190 nan 0.000 0.451 77 L N -0.186 121.140 121.223 0.171 0.000 2.056 77 L HA -0.161 4.151 4.340 -0.047 0.000 0.207 77 L C 2.464 179.366 176.870 0.054 0.000 1.078 77 L CA 2.203 57.041 54.840 -0.004 0.000 0.749 77 L CB -0.860 41.162 42.059 -0.062 0.000 0.901 77 L HN 0.457 nan 8.230 nan 0.000 0.433 78 C N -0.546 118.703 119.300 -0.084 0.000 2.413 78 C HA -0.164 4.268 4.460 -0.047 0.000 0.276 78 C C 3.020 178.035 174.990 0.041 0.000 1.236 78 C CA 0.987 59.783 59.018 -0.370 0.000 1.735 78 C CB -1.353 25.733 27.740 -1.090 0.000 2.031 78 C HN 0.697 nan 8.230 nan 0.000 0.474 79 A N -0.032 122.815 122.820 0.045 0.000 1.908 79 A HA -0.094 4.198 4.320 -0.047 0.000 0.218 79 A C 1.974 179.683 177.584 0.209 0.000 1.181 79 A CA 1.640 53.767 52.037 0.150 0.000 0.627 79 A CB -0.766 18.270 19.000 0.061 0.000 0.818 79 A HN 0.534 nan 8.150 nan 0.000 0.445 80 L N 0.023 121.299 121.223 0.088 0.000 2.189 80 L HA -0.124 4.188 4.340 -0.047 0.000 0.214 80 L C 2.404 179.253 176.870 -0.035 0.000 1.097 80 L CA 1.640 56.492 54.840 0.020 0.000 0.764 80 L CB -1.270 40.737 42.059 -0.086 0.000 0.900 80 L HN 0.415 nan 8.230 nan 0.000 0.436 81 G N -2.576 106.182 108.800 -0.071 0.000 2.848 81 G HA2 -0.080 3.852 3.960 -0.047 0.000 0.208 81 G HA3 -0.080 3.852 3.960 -0.047 0.000 0.208 81 G C 0.243 174.872 174.900 -0.452 0.000 1.152 81 G CA -0.205 44.721 45.100 -0.290 0.000 0.789 81 G HN 0.186 nan 8.290 nan 0.000 0.531 82 F N -0.396 119.528 119.950 -0.044 0.000 2.470 82 F HA 0.386 4.883 4.527 -0.050 0.000 0.329 82 F C 0.549 176.310 175.800 -0.066 0.000 1.072 82 F CA -1.398 56.571 58.000 -0.053 0.000 0.989 82 F CB 1.469 40.434 39.000 -0.057 0.000 1.193 82 F HN -0.096 nan 8.300 nan 0.000 0.481 83 E N 2.560 122.804 120.200 0.074 0.000 2.417 83 E HA -0.003 4.318 4.350 -0.047 0.000 0.261 83 E C -0.242 176.319 176.600 -0.066 0.000 1.000 83 E CA 0.006 56.400 56.400 -0.010 0.000 0.919 83 E CB 0.216 29.895 29.700 -0.035 0.000 0.955 83 E HN 0.544 nan 8.360 nan 0.000 0.455 84 K N 2.028 122.350 120.400 -0.130 0.000 3.177 84 K HA -0.210 4.082 4.320 -0.047 0.000 0.266 84 K C -0.404 175.892 176.600 -0.505 0.000 0.937 84 K CA 0.992 56.976 56.287 -0.505 0.000 0.702 84 K CB -1.910 30.307 32.500 -0.473 0.000 1.365 84 K HN 0.678 nan 8.250 nan 0.000 0.466 85 T N -2.341 112.124 114.554 -0.147 0.000 2.925 85 T HA 0.619 4.941 4.350 -0.047 0.000 0.285 85 T C -0.162 174.635 174.700 0.161 0.000 1.021 85 T CA -1.188 60.898 62.100 -0.025 0.000 1.042 85 T CB 1.879 70.772 68.868 0.042 0.000 1.037 85 T HN 0.160 nan 8.240 nan 0.000 0.481 86 M N 4.002 123.718 119.600 0.194 0.000 2.101 86 M HA 0.424 4.875 4.480 -0.047 0.000 0.340 86 M C -2.592 173.834 176.300 0.209 0.000 1.057 86 M CA -2.928 52.534 55.300 0.271 0.000 0.984 86 M CB 1.301 34.093 32.600 0.319 0.000 1.560 86 M HN 0.367 nan 8.290 nan 0.000 0.435 87 P HA 0.043 nan 4.420 nan 0.000 0.267 87 P C -1.826 175.627 177.300 0.255 0.000 1.205 87 P CA 0.255 63.465 63.100 0.185 0.000 0.765 87 P CB 0.049 31.844 31.700 0.159 0.000 0.828 88 Y N 4.084 124.447 120.300 0.105 0.000 2.346 88 Y HA 0.389 4.910 4.550 -0.048 0.000 0.332 88 Y C -1.344 174.636 175.900 0.133 0.000 0.985 88 Y CA -1.166 57.007 58.100 0.122 0.000 1.112 88 Y CB 1.477 40.006 38.460 0.115 0.000 1.170 88 Y HN 0.081 nan 8.280 nan 0.000 0.447 89 V N 6.556 126.601 119.914 0.218 0.000 2.357 89 V HA 0.189 4.281 4.120 -0.047 0.000 0.284 89 V C -0.557 175.655 176.094 0.196 0.000 1.018 89 V CA -0.770 61.685 62.300 0.259 0.000 0.841 89 V CB 0.767 32.767 31.823 0.295 0.000 0.991 89 V HN 0.820 nan 8.190 nan 0.000 0.437 90 H N 3.867 123.078 119.070 0.236 0.000 2.800 90 H HA 0.648 5.175 4.556 -0.048 0.000 0.291 90 H C 0.438 175.845 175.328 0.132 0.000 1.076 90 H CA 1.274 57.451 56.048 0.215 0.000 1.452 90 H CB 0.550 30.473 29.762 0.270 0.000 1.461 90 H HN 0.949 nan 8.280 nan 0.000 0.488 91 G N 2.488 111.152 108.800 -0.227 0.000 2.439 91 G HA2 0.060 3.992 3.960 -0.047 0.000 0.186 91 G HA3 0.060 3.992 3.960 -0.047 0.000 0.186 91 G C -1.126 173.706 174.900 -0.114 0.000 1.260 91 G CA -0.339 44.671 45.100 -0.149 0.000 1.020 91 G HN 0.823 nan 8.290 nan 0.000 0.470 92 S N 0.156 115.822 115.700 -0.057 0.000 2.541 92 S HA 0.459 4.901 4.470 -0.047 0.000 0.283 92 S C 1.236 175.782 174.600 -0.090 0.000 1.196 92 S CA 0.487 58.646 58.200 -0.068 0.000 1.062 92 S CB 1.774 64.945 63.200 -0.048 0.000 1.009 92 S HN 1.091 nan 8.310 nan 0.000 0.502 93 Q N 2.183 121.918 119.800 -0.109 0.000 2.224 93 Q HA -0.025 4.287 4.340 -0.047 0.000 0.203 93 Q C 1.768 177.647 176.000 -0.203 0.000 0.970 93 Q CA 1.498 57.219 55.803 -0.136 0.000 0.865 93 Q CB -1.009 27.660 28.738 -0.115 0.000 0.922 93 Q HN 0.869 nan 8.270 nan 0.000 0.445 94 G N 0.908 109.573 108.800 -0.225 0.000 2.462 94 G HA2 -0.260 3.672 3.960 -0.047 0.000 0.220 94 G HA3 -0.260 3.672 3.960 -0.047 0.000 0.220 94 G C 1.344 175.966 174.900 -0.463 0.000 1.121 94 G CA 0.926 45.813 45.100 -0.354 0.000 0.758 94 G HN 0.484 nan 8.290 nan 0.000 0.559 95 C N -0.260 118.815 119.300 -0.375 0.000 2.462 95 C HA -0.001 4.431 4.460 -0.047 0.000 0.278 95 C C 3.022 177.315 174.990 -1.161 0.000 1.253 95 C CA 0.699 59.336 59.018 -0.635 0.000 1.713 95 C CB -0.942 26.572 27.740 -0.376 0.000 2.049 95 C HN 0.302 nan 8.230 nan 0.000 0.477 96 V N 1.563 121.109 119.914 -0.614 0.000 2.343 96 V HA -0.216 3.876 4.120 -0.047 0.000 0.247 96 V C 2.750 178.723 176.094 -0.203 0.000 1.051 96 V CA 2.169 64.291 62.300 -0.297 0.000 1.036 96 V CB -1.365 30.428 31.823 -0.050 0.000 0.654 96 V HN 0.599 nan 8.190 nan 0.000 0.451 97 A N -0.743 121.936 122.820 -0.234 0.000 1.892 97 A HA -0.279 4.013 4.320 -0.047 0.000 0.218 97 A C 2.123 179.668 177.584 -0.065 0.000 1.188 97 A CA 2.298 54.234 52.037 -0.168 0.000 0.631 97 A CB -0.829 18.003 19.000 -0.280 0.000 0.822 97 A HN 0.545 nan 8.150 nan 0.000 0.447 98 Y N -1.026 119.152 120.300 -0.204 0.000 2.181 98 Y HA -0.135 4.392 4.550 -0.038 0.000 0.288 98 Y C 2.256 178.164 175.900 0.013 0.000 1.146 98 Y CA 0.730 58.748 58.100 -0.138 0.000 1.164 98 Y CB -1.086 37.230 38.460 -0.241 0.000 0.982 98 Y HN 0.348 nan 8.280 nan 0.000 0.515 99 F N -0.176 119.905 119.950 0.218 0.000 2.126 99 F HA -0.191 4.294 4.527 -0.070 0.000 0.299 99 F C 2.379 178.338 175.800 0.263 0.000 1.096 99 F CA 1.054 59.156 58.000 0.171 0.000 1.255 99 F CB -1.158 37.958 39.000 0.193 0.000 0.997 99 F HN -0.037 nan 8.300 nan 0.000 0.479 100 R N -0.050 120.702 120.500 0.419 0.000 2.073 100 R HA -0.105 4.207 4.340 -0.047 0.000 0.234 100 R C 2.346 178.840 176.300 0.323 0.000 1.134 100 R CA 1.651 57.964 56.100 0.355 0.000 0.952 100 R CB -0.933 29.493 30.300 0.210 0.000 0.850 100 R HN 0.217 nan 8.270 nan 0.000 0.433 101 S N 0.307 116.160 115.700 0.255 0.000 2.382 101 S HA -0.164 4.278 4.470 -0.047 0.000 0.228 101 S C 1.646 176.388 174.600 0.236 0.000 1.027 101 S CA 1.048 59.368 58.200 0.200 0.000 0.991 101 S CB -0.377 62.924 63.200 0.169 0.000 0.823 101 S HN 0.317 nan 8.310 nan 0.000 0.469 102 Y N 1.043 121.440 120.300 0.162 0.000 2.145 102 Y HA -0.136 4.401 4.550 -0.021 0.000 0.286 102 Y C 1.820 177.929 175.900 0.350 0.000 1.145 102 Y CA 1.226 59.439 58.100 0.188 0.000 1.148 102 Y CB -0.417 38.102 38.460 0.098 0.000 0.981 102 Y HN 0.203 nan 8.280 nan 0.000 0.507 103 F N -0.009 120.273 119.950 0.553 0.000 2.293 103 F HA -0.131 4.375 4.527 -0.034 0.000 0.297 103 F C 2.159 178.216 175.800 0.428 0.000 1.089 103 F CA 0.806 59.138 58.000 0.553 0.000 1.377 103 F CB -0.895 38.447 39.000 0.570 0.000 1.051 103 F HN 0.086 nan 8.300 nan 0.000 0.511 104 N N 0.447 119.413 118.700 0.444 0.000 2.104 104 N HA -0.176 4.536 4.740 -0.047 0.000 0.190 104 N C 2.017 177.609 175.510 0.138 0.000 1.024 104 N CA 1.125 54.324 53.050 0.248 0.000 0.853 104 N CB -0.373 38.197 38.487 0.138 0.000 1.008 104 N HN 0.199 nan 8.380 nan 0.000 0.424 105 R N -0.266 120.269 120.500 0.058 0.000 2.096 105 R HA -0.091 4.221 4.340 -0.047 0.000 0.235 105 R C 2.108 178.455 176.300 0.079 0.000 1.127 105 R CA 1.122 57.149 56.100 -0.120 0.000 0.968 105 R CB -0.307 29.600 30.300 -0.655 0.000 0.861 105 R HN 0.412 nan 8.270 nan 0.000 0.440 106 H N -1.387 117.765 119.070 0.136 0.000 2.372 106 H HA 0.020 4.551 4.556 -0.042 0.000 0.301 106 H C 0.944 176.045 175.328 -0.379 0.000 1.065 106 H CA 1.542 57.536 56.048 -0.090 0.000 1.364 106 H CB 0.107 29.773 29.762 -0.160 0.000 1.406 106 H HN 0.105 nan 8.280 nan 0.000 0.521 107 F N 0.252 120.101 119.950 -0.169 0.000 2.754 107 F HA 0.250 4.748 4.527 -0.049 0.000 0.297 107 F C 0.679 176.188 175.800 -0.485 0.000 1.122 107 F CA 0.253 57.889 58.000 -0.606 0.000 1.400 107 F CB 0.162 39.011 39.000 -0.252 0.000 1.117 107 F HN -0.044 nan 8.300 nan 0.000 0.587 108 R N 1.226 121.682 120.500 -0.074 0.000 3.322 108 R HA -0.177 4.135 4.340 -0.047 0.000 0.253 108 R C -0.881 175.457 176.300 0.064 0.000 0.987 108 R CA 0.456 56.542 56.100 -0.024 0.000 0.666 108 R CB -1.972 28.284 30.300 -0.073 0.000 1.072 108 R HN 0.243 nan 8.270 nan 0.000 0.447 109 E N -0.561 119.702 120.200 0.105 0.000 2.416 109 E HA 0.383 4.705 4.350 -0.047 0.000 0.273 109 E C -2.560 174.107 176.600 0.112 0.000 0.935 109 E CA -2.417 54.047 56.400 0.106 0.000 0.784 109 E CB 1.589 31.335 29.700 0.077 0.000 1.301 109 E HN -0.165 nan 8.360 nan 0.000 0.454 110 P HA 0.075 nan 4.420 nan 0.000 0.265 110 P C -0.732 176.640 177.300 0.120 0.000 1.193 110 P CA -0.060 63.118 63.100 0.132 0.000 0.765 110 P CB 0.448 32.313 31.700 0.275 0.000 0.823 111 V N 3.361 123.351 119.914 0.126 0.000 2.380 111 V HA 0.207 4.299 4.120 -0.047 0.000 0.286 111 V C -0.122 176.041 176.094 0.115 0.000 1.015 111 V CA -0.336 62.044 62.300 0.134 0.000 0.834 111 V CB 1.526 33.504 31.823 0.259 0.000 1.009 111 V HN 0.446 nan 8.190 nan 0.000 0.428 112 S N 3.393 119.137 115.700 0.074 0.000 2.499 112 S HA 0.702 5.143 4.470 -0.047 0.000 0.279 112 S C -0.409 174.222 174.600 0.052 0.000 1.219 112 S CA -0.451 57.763 58.200 0.022 0.000 1.062 112 S CB 1.296 64.472 63.200 -0.038 0.000 0.978 112 S HN 0.941 nan 8.310 nan 0.000 0.489 113 C N 3.593 122.912 119.300 0.032 0.000 3.254 113 C HA 0.595 5.027 4.460 -0.047 0.000 0.405 113 C C -0.890 174.117 174.990 0.029 0.000 1.027 113 C CA -0.569 58.503 59.018 0.090 0.000 1.192 113 C CB -0.076 27.779 27.740 0.191 0.000 1.567 113 C HN 0.886 nan 8.230 nan 0.000 0.582 114 V N 2.673 122.600 119.914 0.022 0.000 3.103 114 V HA 0.996 5.087 4.120 -0.047 0.000 0.318 114 V C -0.143 175.868 176.094 -0.137 0.000 1.114 114 V CA -0.174 62.090 62.300 -0.061 0.000 1.020 114 V CB 1.652 33.442 31.823 -0.056 0.000 1.085 114 V HN 1.283 nan 8.190 nan 0.000 0.446 115 S N -0.078 115.499 115.700 -0.205 0.000 2.599 115 S HA 0.591 5.032 4.470 -0.047 0.000 0.294 115 S C -0.500 173.886 174.600 -0.356 0.000 1.094 115 S CA 0.025 58.074 58.200 -0.251 0.000 0.931 115 S CB 1.908 65.028 63.200 -0.133 0.000 1.093 115 S HN 1.125 nan 8.310 nan 0.000 0.488 116 D N 0.682 120.876 120.400 -0.342 0.000 2.525 116 D HA 0.228 4.839 4.640 -0.047 0.000 0.229 116 D C -0.048 176.188 176.300 -0.107 0.000 1.202 116 D CA -0.316 53.564 54.000 -0.199 0.000 0.828 116 D CB -0.458 40.307 40.800 -0.059 0.000 1.008 116 D HN 0.389 nan 8.370 nan 0.000 0.493 117 S N 0.063 115.695 115.700 -0.113 0.000 3.447 117 S HA -0.261 4.181 4.470 -0.047 0.000 0.371 117 S C 0.344 174.904 174.600 -0.067 0.000 0.951 117 S CA 0.200 58.352 58.200 -0.081 0.000 1.269 117 S CB -1.696 61.468 63.200 -0.061 0.000 0.919 117 S HN 0.545 nan 8.310 nan 0.000 0.516 118 M N 1.978 121.526 119.600 -0.088 0.000 2.217 118 M HA 0.144 4.595 4.480 -0.047 0.000 0.352 118 M C 1.184 177.461 176.300 -0.039 0.000 1.376 118 M CA 0.363 55.624 55.300 -0.065 0.000 1.107 118 M CB 0.449 32.987 32.600 -0.104 0.000 1.723 118 M HN 0.577 nan 8.290 nan 0.000 0.461 119 T N -1.461 113.084 114.554 -0.015 0.000 2.889 119 T HA 0.312 4.634 4.350 -0.047 0.000 0.278 119 T C 0.909 175.615 174.700 0.010 0.000 0.995 119 T CA -0.800 61.296 62.100 -0.007 0.000 0.966 119 T CB 1.110 69.975 68.868 -0.004 0.000 1.237 119 T HN 0.676 nan 8.240 nan 0.000 0.591 120 E N 1.369 121.575 120.200 0.010 0.000 2.132 120 E HA -0.322 4.000 4.350 -0.047 0.000 0.218 120 E C 1.723 178.345 176.600 0.037 0.000 1.058 120 E CA 2.797 59.208 56.400 0.017 0.000 0.882 120 E CB -0.633 29.076 29.700 0.015 0.000 0.774 120 E HN 0.825 nan 8.360 nan 0.000 0.467 121 D N -0.533 119.906 120.400 0.066 0.000 2.219 121 D HA -0.143 4.469 4.640 -0.047 0.000 0.205 121 D C 1.795 178.193 176.300 0.162 0.000 0.970 121 D CA 1.260 55.340 54.000 0.133 0.000 0.851 121 D CB -0.356 40.540 40.800 0.160 0.000 0.943 121 D HN 0.331 nan 8.370 nan 0.000 0.488 122 A N 1.219 124.104 122.820 0.109 0.000 2.067 122 A HA 0.155 4.447 4.320 -0.047 0.000 0.219 122 A C 2.451 180.081 177.584 0.076 0.000 1.158 122 A CA 1.506 53.609 52.037 0.111 0.000 0.661 122 A CB -0.591 18.452 19.000 0.071 0.000 0.801 122 A HN 0.371 nan 8.150 nan 0.000 0.452 123 A N -0.626 122.215 122.820 0.034 0.000 2.019 123 A HA 0.060 4.352 4.320 -0.047 0.000 0.219 123 A C 2.078 179.624 177.584 -0.064 0.000 1.164 123 A CA 1.802 53.840 52.037 0.001 0.000 0.644 123 A CB -0.463 18.532 19.000 -0.008 0.000 0.805 123 A HN 0.381 nan 8.150 nan 0.000 0.449 124 V N -2.579 117.249 119.914 -0.143 0.000 2.575 124 V HA 0.026 4.118 4.120 -0.047 0.000 0.242 124 V C 1.548 177.285 176.094 -0.594 0.000 1.045 124 V CA 1.176 63.218 62.300 -0.429 0.000 1.065 124 V CB -0.611 30.835 31.823 -0.629 0.000 0.717 124 V HN 0.514 nan 8.190 nan 0.000 0.467 125 F N 0.563 120.534 119.950 0.034 0.000 2.653 125 F HA 0.625 5.124 4.527 -0.046 0.000 0.304 125 F C 1.279 177.113 175.800 0.057 0.000 1.092 125 F CA 0.143 58.164 58.000 0.035 0.000 1.279 125 F CB 0.025 39.033 39.000 0.014 0.000 1.044 125 F HN 0.240 nan 8.300 nan 0.000 0.564 126 G N 0.215 109.129 108.800 0.190 0.000 2.758 126 G HA2 -0.001 3.931 3.960 -0.047 0.000 0.686 126 G HA3 -0.001 3.931 3.960 -0.047 0.000 0.686 126 G C 0.660 175.687 174.900 0.212 0.000 1.389 126 G CA -0.562 44.684 45.100 0.243 0.000 0.845 126 G HN 0.567 nan 8.290 nan 0.000 0.572 127 G N -0.511 108.489 108.800 0.333 0.000 3.518 127 G HA2 0.375 4.307 3.960 -0.047 0.000 0.273 127 G HA3 0.375 4.307 3.960 -0.047 0.000 0.273 127 G C 1.077 176.025 174.900 0.080 0.000 1.199 127 G CA 1.263 46.519 45.100 0.261 0.000 0.899 127 G HN 0.914 nan 8.290 nan 0.000 0.533 128 Q N 0.485 120.004 119.800 -0.468 0.000 2.030 128 Q HA -0.175 4.137 4.340 -0.047 0.000 0.204 128 Q C 2.391 178.106 176.000 -0.476 0.000 0.986 128 Q CA 1.909 57.081 55.803 -1.052 0.000 0.843 128 Q CB -0.227 27.872 28.738 -1.065 0.000 0.904 128 Q HN 0.384 nan 8.270 nan 0.000 0.420 129 Q N 0.120 119.747 119.800 -0.289 0.000 2.170 129 Q HA -0.082 4.230 4.340 -0.047 0.000 0.203 129 Q C 1.555 177.454 176.000 -0.168 0.000 0.976 129 Q CA 1.824 57.487 55.803 -0.233 0.000 0.858 129 Q CB -0.262 28.392 28.738 -0.140 0.000 0.907 129 Q HN 0.536 nan 8.270 nan 0.000 0.433 130 N N -0.602 118.057 118.700 -0.069 0.000 2.120 130 N HA -0.170 4.541 4.740 -0.047 0.000 0.188 130 N C 1.619 177.183 175.510 0.089 0.000 1.024 130 N CA 1.533 54.592 53.050 0.015 0.000 0.852 130 N CB -0.207 38.305 38.487 0.042 0.000 1.003 130 N HN 0.300 nan 8.380 nan 0.000 0.424 131 M N 1.892 121.567 119.600 0.124 0.000 2.086 131 M HA -0.115 4.337 4.480 -0.047 0.000 0.261 131 M C 1.820 178.089 176.300 -0.053 0.000 1.067 131 M CA 1.601 56.992 55.300 0.152 0.000 1.116 131 M CB -0.060 32.585 32.600 0.075 0.000 1.348 131 M HN -0.067 nan 8.290 nan 0.000 0.407 132 K N -0.076 120.138 120.400 -0.309 0.000 1.978 132 K HA -0.185 4.107 4.320 -0.047 0.000 0.214 132 K C 1.759 178.083 176.600 -0.460 0.000 1.049 132 K CA 1.854 57.724 56.287 -0.695 0.000 0.939 132 K CB -0.554 31.110 32.500 -1.394 0.000 0.721 132 K HN 0.399 nan 8.250 nan 0.000 0.441 133 D N -0.087 120.147 120.400 -0.276 0.000 2.144 133 D HA -0.096 4.516 4.640 -0.047 0.000 0.200 133 D C 1.973 178.330 176.300 0.095 0.000 0.978 133 D CA 1.253 55.266 54.000 0.022 0.000 0.833 133 D CB -0.426 40.397 40.800 0.039 0.000 0.961 133 D HN 0.382 nan 8.370 nan 0.000 0.470 134 G N 1.441 110.313 108.800 0.121 0.000 2.480 134 G HA2 -0.238 3.694 3.960 -0.047 0.000 0.216 134 G HA3 -0.238 3.694 3.960 -0.047 0.000 0.216 134 G C 1.828 176.956 174.900 0.380 0.000 1.200 134 G CA 0.461 45.715 45.100 0.256 0.000 0.782 134 G HN 0.233 nan 8.290 nan 0.000 0.554 135 L N -0.014 121.396 121.223 0.312 0.000 2.012 135 L HA -0.195 4.116 4.340 -0.047 0.000 0.210 135 L C 3.049 179.987 176.870 0.113 0.000 1.073 135 L CA 1.894 56.831 54.840 0.161 0.000 0.748 135 L CB -0.547 41.507 42.059 -0.008 0.000 0.891 135 L HN 0.365 nan 8.230 nan 0.000 0.431 136 Q N 0.052 119.924 119.800 0.120 0.000 2.030 136 Q HA -0.226 4.085 4.340 -0.047 0.000 0.204 136 Q C 2.065 178.110 176.000 0.075 0.000 0.986 136 Q CA 1.793 57.657 55.803 0.103 0.000 0.843 136 Q CB 0.043 28.924 28.738 0.238 0.000 0.904 136 Q HN 0.500 nan 8.270 nan 0.000 0.420 137 N N 0.346 119.112 118.700 0.111 0.000 2.084 137 N HA -0.168 4.544 4.740 -0.047 0.000 0.190 137 N C 1.985 177.557 175.510 0.102 0.000 1.030 137 N CA 1.305 54.406 53.050 0.084 0.000 0.849 137 N CB -0.920 37.622 38.487 0.092 0.000 1.012 137 N HN 0.365 nan 8.380 nan 0.000 0.423 138 C N 1.991 121.410 119.300 0.198 0.000 2.413 138 C HA -0.057 4.375 4.460 -0.047 0.000 0.276 138 C C 2.655 177.783 174.990 0.230 0.000 1.236 138 C CA 0.826 60.030 59.018 0.310 0.000 1.735 138 C CB -0.800 27.180 27.740 0.401 0.000 2.031 138 C HN 0.299 nan 8.230 nan 0.000 0.474 139 K N 0.883 121.341 120.400 0.097 0.000 2.009 139 K HA -0.120 4.172 4.320 -0.047 0.000 0.210 139 K C 2.221 178.807 176.600 -0.024 0.000 1.049 139 K CA 2.186 58.445 56.287 -0.047 0.000 0.929 139 K CB -0.797 31.518 32.500 -0.308 0.000 0.714 139 K HN 0.576 nan 8.250 nan 0.000 0.440 140 A N 0.056 122.854 122.820 -0.036 0.000 1.897 140 A HA -0.088 4.204 4.320 -0.047 0.000 0.215 140 A C 2.270 179.817 177.584 -0.062 0.000 1.181 140 A CA 2.090 54.102 52.037 -0.042 0.000 0.620 140 A CB -0.720 18.253 19.000 -0.044 0.000 0.821 140 A HN 0.430 nan 8.150 nan 0.000 0.443 141 T N -1.530 112.952 114.554 -0.121 0.000 2.809 141 T HA -0.047 4.275 4.350 -0.047 0.000 0.260 141 T C 1.319 175.762 174.700 -0.428 0.000 1.039 141 T CA 1.537 63.431 62.100 -0.343 0.000 1.141 141 T CB -0.332 68.207 68.868 -0.549 0.000 0.869 141 T HN 0.533 nan 8.240 nan 0.000 0.437 142 Y N 0.837 121.219 120.300 0.137 0.000 2.458 142 Y HA 0.378 4.901 4.550 -0.045 0.000 0.256 142 Y C 0.713 176.778 175.900 0.276 0.000 1.159 142 Y CA -0.872 57.349 58.100 0.201 0.000 1.261 142 Y CB -0.247 38.352 38.460 0.232 0.000 1.119 142 Y HN 0.070 nan 8.280 nan 0.000 0.524 143 K N 0.620 121.181 120.400 0.268 0.000 3.311 143 K HA -0.196 4.096 4.320 -0.047 0.000 0.270 143 K C -2.748 173.975 176.600 0.206 0.000 0.927 143 K CA 0.122 56.533 56.287 0.207 0.000 0.706 143 K CB -1.275 31.319 32.500 0.157 0.000 1.418 143 K HN 0.296 nan 8.250 nan 0.000 0.459 144 P HA 0.088 nan 4.420 nan 0.000 0.276 144 P C -0.280 177.101 177.300 0.135 0.000 1.244 144 P CA -0.177 62.913 63.100 -0.015 0.000 0.801 144 P CB 0.763 32.534 31.700 0.119 0.000 1.006 145 D N -0.061 120.302 120.400 -0.063 0.000 2.350 145 D HA 0.170 4.782 4.640 -0.047 0.000 0.213 145 D C 0.663 176.760 176.300 -0.338 0.000 1.031 145 D CA 0.933 54.904 54.000 -0.047 0.000 0.861 145 D CB 0.207 40.950 40.800 -0.095 0.000 0.926 145 D HN 0.347 nan 8.370 nan 0.000 0.520 146 M N 0.338 119.764 119.600 -0.290 0.000 2.426 146 M HA 0.318 4.770 4.480 -0.047 0.000 0.289 146 M C -2.165 174.053 176.300 -0.138 0.000 1.168 146 M CA -0.464 54.560 55.300 -0.459 0.000 0.933 146 M CB 2.236 34.666 32.600 -0.283 0.000 1.750 146 M HN -0.324 nan 8.290 nan 0.000 0.494 147 I N 3.201 123.709 120.570 -0.104 0.000 2.406 147 I HA 0.649 4.791 4.170 -0.047 0.000 0.290 147 I C -0.390 175.661 176.117 -0.109 0.000 0.999 147 I CA -0.729 60.593 61.300 0.038 0.000 1.124 147 I CB 2.064 40.164 38.000 0.167 0.000 1.289 147 I HN 0.796 nan 8.210 nan 0.000 0.441 148 A N 6.979 129.767 122.820 -0.053 0.000 2.277 148 A HA 0.660 4.952 4.320 -0.047 0.000 0.318 148 A C -0.583 176.993 177.584 -0.014 0.000 1.339 148 A CA -0.464 51.506 52.037 -0.113 0.000 0.875 148 A CB 0.667 19.593 19.000 -0.124 0.000 1.158 148 A HN 0.441 nan 8.150 nan 0.000 0.514 149 V N 3.249 123.134 119.914 -0.048 0.000 2.465 149 V HA 0.556 4.648 4.120 -0.047 0.000 0.279 149 V C 0.651 176.782 176.094 0.061 0.000 1.045 149 V CA 0.304 62.628 62.300 0.041 0.000 0.938 149 V CB 0.975 32.750 31.823 -0.080 0.000 0.986 149 V HN 1.095 nan 8.190 nan 0.000 0.467 150 S N 3.069 118.844 115.700 0.125 0.000 2.841 150 S HA 0.890 5.332 4.470 -0.047 0.000 0.318 150 S C -0.320 174.356 174.600 0.126 0.000 1.127 150 S CA -0.459 57.788 58.200 0.079 0.000 0.883 150 S CB 2.238 65.474 63.200 0.059 0.000 1.271 150 S HN 0.833 nan 8.310 nan 0.000 0.567 151 T N -0.864 113.752 114.554 0.103 0.000 2.909 151 T HA 0.713 5.034 4.350 -0.047 0.000 0.299 151 T C -0.123 174.665 174.700 0.146 0.000 1.073 151 T CA -0.532 61.655 62.100 0.144 0.000 0.999 151 T CB 1.137 70.070 68.868 0.107 0.000 1.098 151 T HN 1.020 nan 8.240 nan 0.000 0.477 152 T N -1.486 113.163 114.554 0.158 0.000 2.902 152 T HA 0.297 4.619 4.350 -0.047 0.000 0.280 152 T C 1.926 176.706 174.700 0.135 0.000 0.992 152 T CA -0.311 61.883 62.100 0.158 0.000 1.015 152 T CB 0.361 69.308 68.868 0.131 0.000 1.044 152 T HN 1.083 nan 8.240 nan 0.000 0.520 153 C N 1.637 121.025 119.300 0.146 0.000 2.410 153 C HA -0.049 4.382 4.460 -0.047 0.000 0.281 153 C C 2.614 177.736 174.990 0.220 0.000 1.318 153 C CA 0.624 59.772 59.018 0.216 0.000 1.776 153 C CB -1.922 25.990 27.740 0.287 0.000 1.942 153 C HN 0.928 nan 8.230 nan 0.000 0.508 154 M N 2.469 122.153 119.600 0.140 0.000 2.065 154 M HA -0.143 4.308 4.480 -0.047 0.000 0.259 154 M C 2.576 178.948 176.300 0.120 0.000 1.071 154 M CA 2.584 57.946 55.300 0.104 0.000 1.109 154 M CB -0.499 32.133 32.600 0.054 0.000 1.313 154 M HN 0.433 nan 8.290 nan 0.000 0.408 155 A N -0.065 122.826 122.820 0.118 0.000 2.019 155 A HA -0.154 4.138 4.320 -0.047 0.000 0.219 155 A C 1.867 179.567 177.584 0.194 0.000 1.164 155 A CA 1.632 53.764 52.037 0.158 0.000 0.644 155 A CB -0.638 18.478 19.000 0.194 0.000 0.805 155 A HN 0.617 nan 8.150 nan 0.000 0.449 156 E N -0.184 120.143 120.200 0.212 0.000 2.028 156 E HA -0.087 4.235 4.350 -0.047 0.000 0.190 156 E C 2.251 179.018 176.600 0.278 0.000 0.984 156 E CA 1.314 57.869 56.400 0.258 0.000 0.800 156 E CB -0.655 29.189 29.700 0.240 0.000 0.758 156 E HN 0.357 nan 8.360 nan 0.000 0.448 157 V N 2.486 122.566 119.914 0.277 0.000 2.407 157 V HA -0.217 3.875 4.120 -0.047 0.000 0.248 157 V C 2.389 178.540 176.094 0.094 0.000 1.055 157 V CA 1.738 64.128 62.300 0.149 0.000 1.049 157 V CB -0.740 31.134 31.823 0.084 0.000 0.662 157 V HN 0.347 nan 8.190 nan 0.000 0.455 158 I N -0.835 119.795 120.570 0.100 0.000 3.680 158 I HA 0.416 4.558 4.170 -0.047 0.000 0.306 158 I C 1.304 177.470 176.117 0.082 0.000 1.260 158 I CA 0.614 61.959 61.300 0.076 0.000 1.201 158 I CB -0.942 37.105 38.000 0.078 0.000 1.009 158 I HN 0.291 nan 8.210 nan 0.000 0.467 159 G N 1.867 110.721 108.800 0.091 0.000 2.323 159 G HA2 -0.273 3.659 3.960 -0.047 0.000 0.292 159 G HA3 -0.273 3.659 3.960 -0.047 0.000 0.292 159 G C -0.415 174.496 174.900 0.017 0.000 1.040 159 G CA 0.355 45.490 45.100 0.057 0.000 0.942 159 G HN 0.565 nan 8.290 nan 0.000 0.506 160 D N 0.326 120.742 120.400 0.026 0.000 2.417 160 D HA 0.308 4.920 4.640 -0.047 0.000 0.250 160 D C 0.382 176.430 176.300 -0.421 0.000 1.166 160 D CA -0.002 53.880 54.000 -0.196 0.000 0.881 160 D CB 0.933 41.728 40.800 -0.007 0.000 1.164 160 D HN 0.215 nan 8.370 nan 0.000 0.467 161 D N 3.344 123.293 120.400 -0.751 0.000 2.374 161 D HA 0.033 4.645 4.640 -0.047 0.000 0.240 161 D C 1.314 177.093 176.300 -0.868 0.000 1.229 161 D CA -0.197 53.474 54.000 -0.548 0.000 0.895 161 D CB 0.424 41.019 40.800 -0.342 0.000 1.046 161 D HN 0.337 nan 8.370 nan 0.000 0.498 162 L N 3.420 124.271 121.223 -0.620 0.000 2.013 162 L HA -0.245 4.066 4.340 -0.047 0.000 0.212 162 L C 2.135 178.529 176.870 -0.795 0.000 1.073 162 L CA 1.036 55.422 54.840 -0.756 0.000 0.753 162 L CB -0.482 41.095 42.059 -0.804 0.000 0.890 162 L HN 0.404 nan 8.230 nan 0.000 0.432 163 N N 0.278 118.447 118.700 -0.885 0.000 2.043 163 N HA -0.197 4.514 4.740 -0.047 0.000 0.193 163 N C 1.751 177.065 175.510 -0.325 0.000 1.037 163 N CA 1.932 54.515 53.050 -0.779 0.000 0.851 163 N CB -0.153 38.109 38.487 -0.375 0.000 1.027 163 N HN 0.298 nan 8.380 nan 0.000 0.422 164 A N -0.489 122.217 122.820 -0.190 0.000 1.933 164 A HA -0.047 4.245 4.320 -0.047 0.000 0.218 164 A C 1.991 179.648 177.584 0.122 0.000 1.175 164 A CA 1.030 53.062 52.037 -0.008 0.000 0.628 164 A CB -0.914 18.120 19.000 0.058 0.000 0.814 164 A HN 0.332 nan 8.150 nan 0.000 0.444 165 F N 0.030 119.863 119.950 -0.195 0.000 2.134 165 F HA -0.081 4.418 4.527 -0.046 0.000 0.299 165 F C 2.186 177.865 175.800 -0.201 0.000 1.097 165 F CA 0.434 58.319 58.000 -0.192 0.000 1.264 165 F CB -0.913 37.940 39.000 -0.244 0.000 1.001 165 F HN 0.134 nan 8.300 nan 0.000 0.479 166 I N -0.230 120.303 120.570 -0.062 0.000 2.353 166 I HA -0.277 3.865 4.170 -0.047 0.000 0.248 166 I C 2.071 178.169 176.117 -0.031 0.000 1.119 166 I CA 0.877 62.120 61.300 -0.094 0.000 1.417 166 I CB -0.459 37.435 38.000 -0.177 0.000 1.078 166 I HN 0.067 nan 8.210 nan 0.000 0.421 167 N N 1.238 119.921 118.700 -0.028 0.000 2.166 167 N HA -0.162 4.550 4.740 -0.047 0.000 0.186 167 N C 1.466 176.992 175.510 0.026 0.000 1.019 167 N CA 1.456 54.513 53.050 0.010 0.000 0.856 167 N CB -0.608 37.883 38.487 0.007 0.000 0.993 167 N HN 0.477 nan 8.380 nan 0.000 0.426 168 N N -0.098 118.615 118.700 0.021 0.000 2.331 168 N HA 0.030 4.742 4.740 -0.047 0.000 0.180 168 N C 1.544 177.069 175.510 0.025 0.000 1.019 168 N CA 0.521 53.583 53.050 0.020 0.000 0.881 168 N CB 0.124 38.608 38.487 -0.005 0.000 0.972 168 N HN 0.069 nan 8.380 nan 0.000 0.435 169 S N 0.856 116.552 115.700 -0.005 0.000 2.368 169 S HA -0.050 4.392 4.470 -0.047 0.000 0.224 169 S C 1.652 176.343 174.600 0.152 0.000 1.029 169 S CA 0.974 59.189 58.200 0.024 0.000 0.988 169 S CB -0.015 63.156 63.200 -0.048 0.000 0.838 169 S HN 0.289 nan 8.310 nan 0.000 0.462 170 K N 1.196 121.653 120.400 0.094 0.000 2.057 170 K HA -0.013 4.279 4.320 -0.047 0.000 0.206 170 K C 2.262 178.916 176.600 0.090 0.000 1.050 170 K CA 0.867 57.212 56.287 0.097 0.000 0.935 170 K CB -0.106 32.442 32.500 0.080 0.000 0.715 170 K HN 0.167 nan 8.250 nan 0.000 0.439 171 K N 1.166 121.614 120.400 0.080 0.000 2.032 171 K HA -0.181 4.111 4.320 -0.047 0.000 0.209 171 K C 1.521 178.169 176.600 0.079 0.000 1.048 171 K CA 1.529 57.856 56.287 0.066 0.000 0.927 171 K CB 0.117 32.650 32.500 0.054 0.000 0.712 171 K HN -0.043 nan 8.250 nan 0.000 0.441 172 E N -0.930 119.357 120.200 0.144 0.000 2.511 172 E HA 0.022 4.343 4.350 -0.047 0.000 0.196 172 E C 0.636 177.257 176.600 0.035 0.000 1.066 172 E CA 0.671 57.165 56.400 0.156 0.000 0.871 172 E CB 0.308 30.244 29.700 0.394 0.000 0.863 172 E HN 0.562 nan 8.360 nan 0.000 0.520 173 G N -0.512 108.318 108.800 0.049 0.000 2.143 173 G HA2 -0.334 3.597 3.960 -0.047 0.000 0.249 173 G HA3 -0.334 3.597 3.960 -0.047 0.000 0.249 173 G C 0.722 175.568 174.900 -0.089 0.000 0.981 173 G CA 0.354 45.428 45.100 -0.043 0.000 0.665 173 G HN 0.346 nan 8.290 nan 0.000 0.528 174 F N 0.583 120.515 119.950 -0.030 0.000 2.186 174 F HA 0.266 4.766 4.527 -0.045 0.000 0.299 174 F C 1.812 177.573 175.800 -0.065 0.000 1.090 174 F CA 1.645 59.622 58.000 -0.040 0.000 1.307 174 F CB 0.042 39.023 39.000 -0.031 0.000 1.019 174 F HN 0.430 nan 8.300 nan 0.000 0.489 175 I N -3.352 117.291 120.570 0.121 0.000 2.730 175 I HA 0.487 4.628 4.170 -0.047 0.000 0.298 175 I C -2.833 173.298 176.117 0.023 0.000 1.089 175 I CA -2.846 58.448 61.300 -0.010 0.000 1.041 175 I CB 1.531 39.514 38.000 -0.027 0.000 1.235 175 I HN -0.382 nan 8.210 nan 0.000 0.423 176 P HA 0.031 nan 4.420 nan 0.000 0.266 176 P C -0.117 177.260 177.300 0.127 0.000 1.195 176 P CA 0.223 63.363 63.100 0.067 0.000 0.768 176 P CB 0.614 32.364 31.700 0.084 0.000 0.838 177 D N 2.026 122.483 120.400 0.096 0.000 2.221 177 D HA -0.195 4.417 4.640 -0.047 0.000 0.204 177 D C 1.318 177.688 176.300 0.116 0.000 0.982 177 D CA 1.080 55.137 54.000 0.095 0.000 0.857 177 D CB 0.194 41.030 40.800 0.061 0.000 0.934 177 D HN 0.436 nan 8.370 nan 0.000 0.475 178 E N -0.272 120.006 120.200 0.130 0.000 2.463 178 E HA -0.045 4.277 4.350 -0.047 0.000 0.193 178 E C -0.075 176.630 176.600 0.175 0.000 1.041 178 E CA -0.461 56.014 56.400 0.125 0.000 0.879 178 E CB -0.802 28.953 29.700 0.092 0.000 0.997 178 E HN 0.271 nan 8.360 nan 0.000 0.478 179 F N 3.682 123.668 119.950 0.061 0.000 2.504 179 F HA 0.273 4.771 4.527 -0.048 0.000 0.369 179 F C -2.172 173.657 175.800 0.048 0.000 1.082 179 F CA -2.673 55.357 58.000 0.049 0.000 1.216 179 F CB 0.736 39.752 39.000 0.026 0.000 1.108 179 F HN -0.218 nan 8.300 nan 0.000 0.554 180 P HA 0.112 nan 4.420 nan 0.000 0.270 180 P C -1.030 175.867 177.300 -0.672 0.000 1.242 180 P CA 0.155 62.959 63.100 -0.494 0.000 0.768 180 P CB 0.688 32.197 31.700 -0.318 0.000 0.820 181 V N 6.237 125.740 119.914 -0.686 0.000 2.384 181 V HA 0.219 4.310 4.120 -0.047 0.000 0.257 181 V C -1.994 173.717 176.094 -0.639 0.000 0.969 181 V CA -1.749 60.273 62.300 -0.464 0.000 0.910 181 V CB 0.892 32.639 31.823 -0.127 0.000 1.150 181 V HN 0.487 nan 8.190 nan 0.000 0.481 182 P HA 0.311 nan 4.420 nan 0.000 0.269 182 P C -0.820 176.312 177.300 -0.279 0.000 1.209 182 P CA 0.250 62.940 63.100 -0.683 0.000 0.776 182 P CB 1.026 32.275 31.700 -0.752 0.000 0.876 183 F N -0.913 118.862 119.950 -0.291 0.000 2.664 183 F HA 0.875 5.372 4.527 -0.050 0.000 0.317 183 F C -1.621 174.065 175.800 -0.189 0.000 1.108 183 F CA -1.615 56.245 58.000 -0.233 0.000 0.957 183 F CB 1.199 40.060 39.000 -0.231 0.000 1.365 183 F HN 0.519 nan 8.300 nan 0.000 0.475 184 A N 0.606 123.416 122.820 -0.016 0.000 2.513 184 A HA 0.465 4.756 4.320 -0.047 0.000 0.296 184 A C -1.946 175.644 177.584 0.009 0.000 1.052 184 A CA -0.655 51.354 52.037 -0.046 0.000 0.714 184 A CB 0.712 19.653 19.000 -0.099 0.000 1.279 184 A HN 0.931 nan 8.150 nan 0.000 0.397 185 H N 2.327 121.436 119.070 0.065 0.000 2.878 185 H HA 0.307 4.833 4.556 -0.051 0.000 0.290 185 H C 0.112 175.434 175.328 -0.010 0.000 1.065 185 H CA 1.380 57.451 56.048 0.038 0.000 1.477 185 H CB 0.875 30.654 29.762 0.028 0.000 1.484 185 H HN 0.662 nan 8.280 nan 0.000 0.504 186 T N 1.979 116.564 114.554 0.052 0.000 3.331 186 T HA 0.252 4.574 4.350 -0.047 0.000 0.381 186 T C -2.867 171.782 174.700 -0.085 0.000 1.656 186 T CA -2.249 59.846 62.100 -0.008 0.000 1.453 186 T CB 0.662 69.530 68.868 -0.000 0.000 1.066 186 T HN 0.215 nan 8.240 nan 0.000 0.655 187 P HA 0.113 nan 4.420 nan 0.000 0.266 187 P C 1.127 178.129 177.300 -0.495 0.000 1.215 187 P CA -0.082 62.666 63.100 -0.588 0.000 0.763 187 P CB 0.658 31.731 31.700 -1.046 0.000 0.806 188 S N 2.440 117.935 115.700 -0.342 0.000 2.547 188 S HA -0.129 4.313 4.470 -0.047 0.000 0.235 188 S C 1.062 175.624 174.600 -0.064 0.000 0.980 188 S CA 0.453 58.586 58.200 -0.111 0.000 0.941 188 S CB -1.158 62.071 63.200 0.047 0.000 0.763 188 S HN 0.481 nan 8.310 nan 0.000 0.532 189 F N 0.362 120.334 119.950 0.037 0.000 2.693 189 F HA 0.629 5.110 4.527 -0.077 0.000 0.303 189 F C -0.058 175.752 175.800 0.017 0.000 1.097 189 F CA -1.060 56.952 58.000 0.021 0.000 1.330 189 F CB -0.326 38.688 39.000 0.022 0.000 1.067 189 F HN -0.063 nan 8.300 nan 0.000 0.565 190 V N 1.169 121.053 119.914 -0.049 0.000 2.487 190 V HA 0.775 4.867 4.120 -0.047 0.000 0.298 190 V C 0.722 176.802 176.094 -0.024 0.000 1.028 190 V CA -0.512 61.793 62.300 0.009 0.000 0.860 190 V CB 0.607 32.411 31.823 -0.032 0.000 0.991 190 V HN 0.650 nan 8.190 nan 0.000 0.427 191 G N 4.860 113.658 108.800 -0.004 0.000 2.574 191 G HA2 -0.124 3.808 3.960 -0.047 0.000 0.286 191 G HA3 -0.124 3.808 3.960 -0.047 0.000 0.286 191 G C 0.172 175.035 174.900 -0.061 0.000 1.212 191 G CA 0.762 45.843 45.100 -0.031 0.000 0.979 191 G HN 1.929 nan 8.290 nan 0.000 0.557 192 S N -2.541 113.102 115.700 -0.096 0.000 2.800 192 S HA 0.586 5.028 4.470 -0.047 0.000 0.293 192 S C 1.191 175.710 174.600 -0.135 0.000 1.209 192 S CA 0.766 58.909 58.200 -0.095 0.000 0.884 192 S CB 0.611 63.737 63.200 -0.123 0.000 1.244 192 S HN 1.953 nan 8.310 nan 0.000 0.540 193 H N 1.048 120.011 119.070 -0.179 0.000 2.394 193 H HA -0.102 4.411 4.556 -0.071 0.000 0.297 193 H C 2.150 177.355 175.328 -0.205 0.000 1.113 193 H CA 2.324 58.252 56.048 -0.200 0.000 1.277 193 H CB -1.581 27.974 29.762 -0.345 0.000 1.370 193 H HN 0.640 nan 8.280 nan 0.000 0.506 194 V N -0.193 119.207 119.914 -0.857 0.000 2.427 194 V HA -0.155 3.937 4.120 -0.047 0.000 0.248 194 V C 2.308 178.335 176.094 -0.113 0.000 1.051 194 V CA 1.907 63.825 62.300 -0.637 0.000 1.048 194 V CB -1.270 29.955 31.823 -0.995 0.000 0.666 194 V HN 0.399 nan 8.190 nan 0.000 0.456 195 T N 1.246 115.746 114.554 -0.090 0.000 2.833 195 T HA -0.010 4.312 4.350 -0.047 0.000 0.269 195 T C 1.947 176.704 174.700 0.095 0.000 1.054 195 T CA 1.628 63.750 62.100 0.036 0.000 1.135 195 T CB -0.814 68.050 68.868 -0.007 0.000 0.869 195 T HN 0.693 nan 8.240 nan 0.000 0.466 196 G N -0.294 108.554 108.800 0.080 0.000 2.422 196 G HA2 -0.178 3.754 3.960 -0.047 0.000 0.218 196 G HA3 -0.178 3.754 3.960 -0.047 0.000 0.218 196 G C 1.310 176.324 174.900 0.190 0.000 1.140 196 G CA 0.293 45.454 45.100 0.103 0.000 0.775 196 G HN 0.566 nan 8.290 nan 0.000 0.545 197 W N 1.137 122.527 121.300 0.149 0.000 2.378 197 W HA -0.058 4.569 4.660 -0.056 0.000 0.313 197 W C 2.251 178.913 176.519 0.238 0.000 1.197 197 W CA 1.494 58.985 57.345 0.244 0.000 1.304 197 W CB 0.014 29.677 29.460 0.338 0.000 1.148 197 W HN 0.235 nan 8.180 nan 0.000 0.494 198 D N 0.041 120.807 120.400 0.610 0.000 2.092 198 D HA -0.261 4.351 4.640 -0.047 0.000 0.193 198 D C 1.786 178.232 176.300 0.243 0.000 0.994 198 D CA 1.921 56.203 54.000 0.468 0.000 0.828 198 D CB -0.605 40.403 40.800 0.347 0.000 0.963 198 D HN 0.028 nan 8.370 nan 0.000 0.450 199 N N -0.307 118.478 118.700 0.141 0.000 2.069 199 N HA -0.178 4.534 4.740 -0.047 0.000 0.191 199 N C 1.769 177.258 175.510 -0.036 0.000 1.031 199 N CA 1.027 54.100 53.050 0.039 0.000 0.852 199 N CB -0.482 38.023 38.487 0.030 0.000 1.018 199 N HN 0.284 nan 8.380 nan 0.000 0.423 200 M N -0.159 119.412 119.600 -0.048 0.000 2.086 200 M HA -0.064 4.388 4.480 -0.047 0.000 0.261 200 M C 1.838 178.017 176.300 -0.202 0.000 1.067 200 M CA 1.207 56.418 55.300 -0.149 0.000 1.116 200 M CB -0.604 31.893 32.600 -0.173 0.000 1.348 200 M HN 0.096 nan 8.290 nan 0.000 0.407 201 F N 0.759 120.540 119.950 -0.282 0.000 2.069 201 F HA -0.228 4.269 4.527 -0.049 0.000 0.298 201 F C 2.437 178.155 175.800 -0.136 0.000 1.113 201 F CA 2.305 60.181 58.000 -0.206 0.000 1.214 201 F CB -0.609 38.327 39.000 -0.106 0.000 0.978 201 F HN 0.265 nan 8.300 nan 0.000 0.474 202 E N 0.241 120.418 120.200 -0.038 0.000 2.118 202 E HA -0.186 4.136 4.350 -0.047 0.000 0.195 202 E C 2.380 178.690 176.600 -0.484 0.000 0.992 202 E CA 1.250 57.501 56.400 -0.248 0.000 0.804 202 E CB -0.720 28.908 29.700 -0.121 0.000 0.741 202 E HN 0.533 nan 8.360 nan 0.000 0.458 203 G N 1.110 109.664 108.800 -0.411 0.000 2.402 203 G HA2 -0.197 3.735 3.960 -0.047 0.000 0.216 203 G HA3 -0.197 3.735 3.960 -0.047 0.000 0.216 203 G C 1.742 176.344 174.900 -0.495 0.000 1.162 203 G CA 0.661 45.459 45.100 -0.503 0.000 0.777 203 G HN 0.248 nan 8.290 nan 0.000 0.539 204 I N 1.284 121.562 120.570 -0.486 0.000 2.315 204 I HA -0.109 4.033 4.170 -0.047 0.000 0.248 204 I C 3.257 179.225 176.117 -0.249 0.000 1.117 204 I CA 0.803 61.841 61.300 -0.438 0.000 1.404 204 I CB -0.168 37.431 38.000 -0.669 0.000 1.071 204 I HN 0.238 nan 8.210 nan 0.000 0.419 205 A N 1.106 123.686 122.820 -0.400 0.000 1.877 205 A HA -0.194 4.098 4.320 -0.047 0.000 0.216 205 A C 2.420 179.967 177.584 -0.062 0.000 1.186 205 A CA 1.414 53.380 52.037 -0.118 0.000 0.620 205 A CB -0.556 18.334 19.000 -0.183 0.000 0.822 205 A HN 0.287 nan 8.150 nan 0.000 0.443 206 R N -2.162 118.014 120.500 -0.541 0.000 2.083 206 R HA -0.184 4.128 4.340 -0.047 0.000 0.237 206 R C 2.167 178.377 176.300 -0.150 0.000 1.137 206 R CA 1.769 57.612 56.100 -0.428 0.000 0.951 206 R CB -0.658 29.300 30.300 -0.570 0.000 0.851 206 R HN 0.687 nan 8.270 nan 0.000 0.434 207 Y N 0.453 120.541 120.300 -0.352 0.000 2.114 207 Y HA -0.247 4.276 4.550 -0.046 0.000 0.282 207 Y C 1.612 177.270 175.900 -0.404 0.000 1.165 207 Y CA 1.720 59.560 58.100 -0.434 0.000 1.148 207 Y CB -0.192 37.873 38.460 -0.659 0.000 0.972 207 Y HN -0.080 nan 8.280 nan 0.000 0.504 208 F N -1.709 118.234 119.950 -0.012 0.000 2.797 208 F HA 0.058 4.556 4.527 -0.048 0.000 0.302 208 F C 1.952 177.728 175.800 -0.041 0.000 1.130 208 F CA 1.041 59.013 58.000 -0.048 0.000 1.387 208 F CB 0.019 39.029 39.000 0.017 0.000 1.107 208 F HN -0.044 nan 8.300 nan 0.000 0.577 209 T N -1.246 113.410 114.554 0.170 0.000 3.176 209 T HA 0.054 4.376 4.350 -0.047 0.000 0.259 209 T C 1.701 176.503 174.700 0.171 0.000 0.978 209 T CA -0.015 62.199 62.100 0.191 0.000 1.050 209 T CB -0.384 68.721 68.868 0.396 0.000 1.136 209 T HN 0.013 nan 8.240 nan 0.000 0.465 210 L N 2.364 123.722 121.223 0.225 0.000 2.034 210 L HA -0.082 4.230 4.340 -0.047 0.000 0.217 210 L C 1.206 178.125 176.870 0.083 0.000 1.077 210 L CA 1.967 56.931 54.840 0.207 0.000 0.769 210 L CB -0.380 41.775 42.059 0.161 0.000 0.890 210 L HN 0.092 nan 8.230 nan 0.000 0.435 211 K N -1.269 119.140 120.400 0.015 0.000 2.684 211 K HA 0.261 4.553 4.320 -0.047 0.000 0.215 211 K C 0.689 177.279 176.600 -0.018 0.000 1.073 211 K CA 0.459 56.739 56.287 -0.012 0.000 1.197 211 K CB 0.260 32.732 32.500 -0.047 0.000 0.955 211 K HN 0.265 nan 8.250 nan 0.000 0.473 212 S N -0.025 115.673 115.700 -0.004 0.000 2.817 212 S HA 0.106 4.548 4.470 -0.047 0.000 0.262 212 S C 1.365 175.956 174.600 -0.014 0.000 1.051 212 S CA -0.391 57.800 58.200 -0.014 0.000 1.185 212 S CB 0.224 63.413 63.200 -0.018 0.000 1.152 212 S HN 0.128 nan 8.310 nan 0.000 0.653 213 M N 2.736 122.335 119.600 -0.003 0.000 2.260 213 M HA -0.158 4.294 4.480 -0.047 0.000 0.261 213 M C 1.575 177.866 176.300 -0.016 0.000 1.066 213 M CA 1.579 56.872 55.300 -0.012 0.000 1.082 213 M CB -1.569 31.034 32.600 0.006 0.000 1.388 213 M HN 0.520 nan 8.290 nan 0.000 0.419 214 D N -0.832 119.561 120.400 -0.012 0.000 2.263 214 D HA -0.211 4.401 4.640 -0.047 0.000 0.208 214 D C 1.401 177.692 176.300 -0.015 0.000 0.971 214 D CA 1.335 55.329 54.000 -0.011 0.000 0.867 214 D CB -0.473 40.322 40.800 -0.008 0.000 0.929 214 D HN 0.471 nan 8.370 nan 0.000 0.492 215 D N -0.488 119.899 120.400 -0.021 0.000 2.347 215 D HA -0.052 4.560 4.640 -0.047 0.000 0.213 215 D C -0.074 176.208 176.300 -0.030 0.000 0.985 215 D CA 0.428 54.414 54.000 -0.024 0.000 0.879 215 D CB 0.200 40.984 40.800 -0.027 0.000 0.919 215 D HN -0.080 nan 8.370 nan 0.000 0.526 216 K N 0.512 120.891 120.400 -0.035 0.000 2.156 216 K HA 0.359 4.651 4.320 -0.047 0.000 0.271 216 K C -0.794 175.794 176.600 -0.020 0.000 0.995 216 K CA -0.780 55.482 56.287 -0.042 0.000 0.890 216 K CB 2.262 34.719 32.500 -0.072 0.000 1.073 216 K HN -0.161 nan 8.250 nan 0.000 0.454 217 V N 2.818 122.723 119.914 -0.016 0.000 2.409 217 V HA 0.153 4.245 4.120 -0.047 0.000 0.291 217 V C 0.061 176.162 176.094 0.012 0.000 1.020 217 V CA -1.156 61.144 62.300 -0.001 0.000 0.848 217 V CB 1.865 33.684 31.823 -0.008 0.000 0.990 217 V HN 0.439 nan 8.190 nan 0.000 0.430 218 V N 5.275 125.213 119.914 0.040 0.000 2.485 218 V HA 0.440 4.532 4.120 -0.047 0.000 0.287 218 V C 1.436 177.528 176.094 -0.003 0.000 1.022 218 V CA 1.755 64.091 62.300 0.061 0.000 1.067 218 V CB 0.134 32.018 31.823 0.103 0.000 0.967 218 V HN 1.289 nan 8.190 nan 0.000 0.479 219 G N 4.094 112.876 108.800 -0.031 0.000 2.259 219 G HA2 -0.303 3.629 3.960 -0.047 0.000 0.217 219 G HA3 -0.303 3.629 3.960 -0.047 0.000 0.217 219 G C 1.159 176.040 174.900 -0.031 0.000 1.001 219 G CA 0.686 45.760 45.100 -0.044 0.000 0.627 219 G HN 1.002 nan 8.290 nan 0.000 0.501 220 S N 1.646 117.331 115.700 -0.024 0.000 2.419 220 S HA -0.177 4.265 4.470 -0.047 0.000 0.235 220 S C 1.821 176.404 174.600 -0.028 0.000 1.019 220 S CA 1.930 60.115 58.200 -0.024 0.000 0.982 220 S CB -0.429 62.757 63.200 -0.023 0.000 0.789 220 S HN 1.189 nan 8.310 nan 0.000 0.490 221 N N 1.034 119.714 118.700 -0.032 0.000 2.336 221 N HA 0.054 4.766 4.740 -0.047 0.000 0.189 221 N C 0.180 175.672 175.510 -0.031 0.000 1.113 221 N CA 0.231 53.261 53.050 -0.034 0.000 0.858 221 N CB -0.601 37.861 38.487 -0.041 0.000 0.970 221 N HN 0.490 nan 8.380 nan 0.000 0.471 222 K N -0.900 119.483 120.400 -0.029 0.000 3.130 222 K HA -0.221 4.071 4.320 -0.047 0.000 0.282 222 K C -0.654 175.936 176.600 -0.017 0.000 1.145 222 K CA 0.952 57.224 56.287 -0.025 0.000 0.831 222 K CB -1.301 31.186 32.500 -0.021 0.000 1.226 222 K HN 0.483 nan 8.250 nan 0.000 0.478 223 K N 0.275 120.666 120.400 -0.014 0.000 2.168 223 K HA 0.614 4.905 4.320 -0.047 0.000 0.239 223 K C 0.174 176.791 176.600 0.029 0.000 0.999 223 K CA -0.816 55.477 56.287 0.011 0.000 0.900 223 K CB 1.287 33.787 32.500 0.001 0.000 1.111 223 K HN -0.008 nan 8.250 nan 0.000 0.452 224 I N 1.827 122.445 120.570 0.081 0.000 2.433 224 I HA 0.208 4.350 4.170 -0.047 0.000 0.292 224 I C -0.579 175.639 176.117 0.169 0.000 1.001 224 I CA -1.025 60.328 61.300 0.088 0.000 1.119 224 I CB 1.681 39.715 38.000 0.057 0.000 1.289 224 I HN 0.443 nan 8.210 nan 0.000 0.438 225 N N 6.669 125.492 118.700 0.206 0.000 2.499 225 N HA 0.442 5.154 4.740 -0.047 0.000 0.281 225 N C -0.783 174.876 175.510 0.250 0.000 1.098 225 N CA -0.285 52.933 53.050 0.280 0.000 0.979 225 N CB 1.881 40.617 38.487 0.414 0.000 1.121 225 N HN 0.327 nan 8.380 nan 0.000 0.466 226 I N 2.160 122.876 120.570 0.243 0.000 2.418 226 I HA 0.262 4.403 4.170 -0.047 0.000 0.287 226 I C -0.306 175.896 176.117 0.142 0.000 1.008 226 I CA -0.743 60.666 61.300 0.182 0.000 1.104 226 I CB 1.422 39.523 38.000 0.170 0.000 1.264 226 I HN 0.032 nan 8.210 nan 0.000 0.438 227 V N 9.177 129.120 119.914 0.048 0.000 2.328 227 V HA 0.276 4.368 4.120 -0.047 0.000 0.278 227 V C -1.221 174.799 176.094 -0.124 0.000 1.021 227 V CA -1.031 61.218 62.300 -0.086 0.000 0.838 227 V CB 1.618 33.282 31.823 -0.265 0.000 0.999 227 V HN 0.571 nan 8.190 nan 0.000 0.447 228 P HA 0.061 nan 4.420 nan 0.000 0.222 228 P C 0.801 177.845 177.300 -0.427 0.000 1.153 228 P CA 1.511 64.523 63.100 -0.146 0.000 0.798 228 P CB 0.495 32.272 31.700 0.129 0.000 0.796 229 G N 0.528 108.764 108.800 -0.939 0.000 2.741 229 G HA2 -0.264 3.668 3.960 -0.047 0.000 0.222 229 G HA3 -0.264 3.668 3.960 -0.047 0.000 0.222 229 G C -0.916 173.153 174.900 -1.384 0.000 1.364 229 G CA -0.416 43.901 45.100 -1.304 0.000 0.866 229 G HN 0.297 nan 8.290 nan 0.000 0.555 230 F N 1.697 121.067 119.950 -0.966 0.000 2.494 230 F HA 0.559 5.069 4.527 -0.028 0.000 0.369 230 F C 0.418 176.053 175.800 -0.275 0.000 1.098 230 F CA 0.369 58.003 58.000 -0.610 0.000 1.154 230 F CB 0.784 39.585 39.000 -0.333 0.000 1.103 230 F HN 0.678 nan 8.300 nan 0.000 0.549 231 E N 3.360 123.365 120.200 -0.324 0.000 2.256 231 E HA 0.326 4.648 4.350 -0.047 0.000 0.268 231 E C -0.240 176.246 176.600 -0.190 0.000 0.877 231 E CA -0.460 55.791 56.400 -0.249 0.000 0.757 231 E CB 1.509 30.930 29.700 -0.465 0.000 1.183 231 E HN 0.500 nan 8.360 nan 0.000 0.418 232 T N 0.632 115.079 114.554 -0.178 0.000 3.145 232 T HA 0.299 4.621 4.350 -0.047 0.000 0.281 232 T C -0.383 174.336 174.700 0.033 0.000 1.003 232 T CA -0.175 61.894 62.100 -0.051 0.000 0.901 232 T CB -0.343 68.230 68.868 -0.491 0.000 1.112 232 T HN 0.260 nan 8.240 nan 0.000 0.535 233 Y N 1.469 121.850 120.300 0.135 0.000 2.328 233 Y HA 0.541 5.064 4.550 -0.045 0.000 0.337 233 Y C 1.265 177.253 175.900 0.147 0.000 0.966 233 Y CA -1.796 56.388 58.100 0.140 0.000 1.136 233 Y CB 1.382 39.843 38.460 0.002 0.000 1.170 233 Y HN -0.043 nan 8.280 nan 0.000 0.470 234 L N 1.904 123.396 121.223 0.448 0.000 2.141 234 L HA -0.079 4.233 4.340 -0.047 0.000 0.209 234 L C 2.197 179.234 176.870 0.279 0.000 1.094 234 L CA 1.386 56.489 54.840 0.437 0.000 0.763 234 L CB -0.541 41.722 42.059 0.340 0.000 0.908 234 L HN 0.925 nan 8.230 nan 0.000 0.437 235 G N -0.025 108.882 108.800 0.178 0.000 2.443 235 G HA2 -0.216 3.716 3.960 -0.047 0.000 0.219 235 G HA3 -0.216 3.716 3.960 -0.047 0.000 0.219 235 G C 1.399 176.294 174.900 -0.007 0.000 1.131 235 G CA 0.422 45.562 45.100 0.066 0.000 0.775 235 G HN 0.309 nan 8.290 nan 0.000 0.547 236 N N 0.392 119.054 118.700 -0.064 0.000 2.216 236 N HA -0.017 4.695 4.740 -0.047 0.000 0.183 236 N C 1.778 177.148 175.510 -0.233 0.000 1.017 236 N CA 0.574 53.501 53.050 -0.205 0.000 0.861 236 N CB -0.411 37.902 38.487 -0.290 0.000 0.986 236 N HN 0.319 nan 8.380 nan 0.000 0.428 237 F N 1.542 121.492 119.950 0.000 0.000 2.134 237 F HA -0.001 4.497 4.527 -0.049 0.000 0.299 237 F C 2.371 178.154 175.800 -0.028 0.000 1.097 237 F CA 0.940 58.929 58.000 -0.019 0.000 1.264 237 F CB -0.288 38.711 39.000 -0.002 0.000 1.001 237 F HN -0.039 nan 8.300 nan 0.000 0.479 238 R N -0.316 120.289 120.500 0.174 0.000 2.075 238 R HA -0.090 4.221 4.340 -0.047 0.000 0.232 238 R C 2.322 178.636 176.300 0.023 0.000 1.126 238 R CA 1.286 57.443 56.100 0.095 0.000 0.963 238 R CB -1.044 29.311 30.300 0.090 0.000 0.858 238 R HN 0.231 nan 8.270 nan 0.000 0.435 239 V N 1.586 121.487 119.914 -0.021 0.000 2.515 239 V HA -0.178 3.914 4.120 -0.047 0.000 0.250 239 V C 2.079 178.119 176.094 -0.090 0.000 1.058 239 V CA 1.348 63.612 62.300 -0.060 0.000 1.064 239 V CB -0.237 31.526 31.823 -0.098 0.000 0.675 239 V HN 0.197 nan 8.190 nan 0.000 0.461 240 I N 0.153 120.654 120.570 -0.115 0.000 2.202 240 I HA -0.193 3.948 4.170 -0.047 0.000 0.242 240 I C 2.467 178.475 176.117 -0.181 0.000 1.091 240 I CA 1.746 62.958 61.300 -0.146 0.000 1.368 240 I CB -1.282 36.631 38.000 -0.145 0.000 1.058 240 I HN 0.363 nan 8.210 nan 0.000 0.410 241 K N -0.047 120.251 120.400 -0.171 0.000 2.097 241 K HA -0.167 4.125 4.320 -0.047 0.000 0.206 241 K C 2.277 178.808 176.600 -0.115 0.000 1.049 241 K CA 0.760 56.891 56.287 -0.261 0.000 0.933 241 K CB -0.107 32.391 32.500 -0.004 0.000 0.717 241 K HN 0.156 nan 8.250 nan 0.000 0.442 242 R N 1.283 121.760 120.500 -0.037 0.000 2.073 242 R HA -0.045 4.267 4.340 -0.047 0.000 0.234 242 R C 2.089 178.391 176.300 0.004 0.000 1.134 242 R CA 1.548 57.651 56.100 0.005 0.000 0.952 242 R CB -0.202 30.104 30.300 0.009 0.000 0.850 242 R HN 0.229 nan 8.270 nan 0.000 0.433 243 M N 0.406 119.998 119.600 -0.012 0.000 2.175 243 M HA -0.124 4.328 4.480 -0.047 0.000 0.264 243 M C 2.351 178.665 176.300 0.022 0.000 1.063 243 M CA 1.308 56.621 55.300 0.022 0.000 1.119 243 M CB -0.190 32.431 32.600 0.034 0.000 1.377 243 M HN 0.113 nan 8.290 nan 0.000 0.415 244 L N -0.885 120.315 121.223 -0.039 0.000 2.093 244 L HA -0.172 4.140 4.340 -0.047 0.000 0.208 244 L C 2.561 179.468 176.870 0.062 0.000 1.085 244 L CA 0.978 55.792 54.840 -0.043 0.000 0.755 244 L CB -0.618 41.268 42.059 -0.289 0.000 0.904 244 L HN 0.247 nan 8.230 nan 0.000 0.435 245 S N -0.482 115.272 115.700 0.091 0.000 2.383 245 S HA -0.168 4.274 4.470 -0.047 0.000 0.227 245 S C 1.796 176.448 174.600 0.087 0.000 1.026 245 S CA 1.051 59.338 58.200 0.145 0.000 0.981 245 S CB -0.115 63.177 63.200 0.154 0.000 0.818 245 S HN 0.425 nan 8.310 nan 0.000 0.472 246 E N 0.694 120.932 120.200 0.063 0.000 2.153 246 E HA -0.049 4.272 4.350 -0.047 0.000 0.194 246 E C 1.728 178.358 176.600 0.051 0.000 0.988 246 E CA 0.874 57.306 56.400 0.053 0.000 0.811 246 E CB -0.141 29.590 29.700 0.052 0.000 0.746 246 E HN 0.489 nan 8.360 nan 0.000 0.466 247 M N -0.807 118.825 119.600 0.053 0.000 2.562 247 M HA 0.039 4.491 4.480 -0.047 0.000 0.257 247 M C 1.114 177.441 176.300 0.045 0.000 1.099 247 M CA 0.731 56.058 55.300 0.044 0.000 1.099 247 M CB 0.427 33.048 32.600 0.035 0.000 1.427 247 M HN 0.269 nan 8.290 nan 0.000 0.489 248 G N 1.257 110.093 108.800 0.060 0.000 2.176 248 G HA2 -0.205 3.727 3.960 -0.047 0.000 0.252 248 G HA3 -0.205 3.727 3.960 -0.047 0.000 0.252 248 G C -0.085 174.854 174.900 0.066 0.000 1.024 248 G CA -0.124 45.010 45.100 0.057 0.000 0.755 248 G HN 0.339 nan 8.290 nan 0.000 0.507 249 V N 0.665 120.638 119.914 0.097 0.000 2.432 249 V HA 0.662 4.754 4.120 -0.047 0.000 0.275 249 V C 1.294 177.502 176.094 0.189 0.000 1.043 249 V CA -0.033 62.332 62.300 0.109 0.000 0.925 249 V CB 1.479 33.354 31.823 0.088 0.000 0.985 249 V HN 0.703 nan 8.190 nan 0.000 0.466 250 G N 4.552 113.416 108.800 0.105 0.000 2.380 250 G HA2 0.469 4.401 3.960 -0.047 0.000 0.262 250 G HA3 0.469 4.401 3.960 -0.047 0.000 0.262 250 G C -0.868 174.107 174.900 0.124 0.000 1.243 250 G CA 0.025 45.154 45.100 0.048 0.000 0.865 250 G HN 0.871 nan 8.290 nan 0.000 0.513 251 Y N -0.873 119.441 120.300 0.024 0.000 2.689 251 Y HA 0.799 5.321 4.550 -0.047 0.000 0.333 251 Y C -0.418 175.511 175.900 0.048 0.000 1.190 251 Y CA -1.655 56.469 58.100 0.041 0.000 1.063 251 Y CB 1.262 39.756 38.460 0.056 0.000 1.294 251 Y HN 0.400 nan 8.280 nan 0.000 0.466 252 S N 1.907 117.758 115.700 0.252 0.000 2.776 252 S HA 0.365 4.807 4.470 -0.047 0.000 0.284 252 S C -1.810 172.978 174.600 0.312 0.000 1.160 252 S CA -0.501 57.799 58.200 0.167 0.000 1.051 252 S CB 1.287 64.554 63.200 0.111 0.000 1.037 252 S HN 0.748 nan 8.310 nan 0.000 0.485 253 L N 4.946 126.373 121.223 0.341 0.000 2.315 253 L HA 0.485 4.797 4.340 -0.047 0.000 0.283 253 L C -1.051 175.925 176.870 0.176 0.000 1.089 253 L CA -0.047 54.949 54.840 0.261 0.000 0.833 253 L CB -0.091 42.114 42.059 0.243 0.000 1.170 253 L HN 0.608 nan 8.230 nan 0.000 0.442 254 L N 5.587 126.949 121.223 0.231 0.000 2.262 254 L HA 0.464 4.776 4.340 -0.047 0.000 0.288 254 L C 0.350 177.373 176.870 0.255 0.000 1.035 254 L CA -0.620 54.407 54.840 0.313 0.000 0.820 254 L CB 0.874 43.316 42.059 0.640 0.000 1.204 254 L HN 0.860 nan 8.230 nan 0.000 0.424 255 S N 2.492 118.055 115.700 -0.228 0.000 3.581 255 S HA -0.140 4.302 4.470 -0.047 0.000 0.763 255 S C -0.896 173.555 174.600 -0.247 0.000 0.502 255 S CA -0.326 57.584 58.200 -0.484 0.000 1.470 255 S CB -0.369 62.916 63.200 0.142 0.000 0.924 255 S HN 0.863 nan 8.310 nan 0.000 1.062 256 D N 5.597 125.757 120.400 -0.401 0.000 2.389 256 D HA 0.478 5.090 4.640 -0.047 0.000 0.256 256 D C -1.375 174.622 176.300 -0.505 0.000 1.239 256 D CA -1.806 51.945 54.000 -0.414 0.000 0.925 256 D CB 1.418 42.081 40.800 -0.229 0.000 1.145 256 D HN 0.295 nan 8.370 nan 0.000 0.542 257 P HA 0.034 nan 4.420 nan 0.000 0.261 257 P C 0.697 177.689 177.300 -0.513 0.000 1.268 257 P CA 0.217 62.987 63.100 -0.549 0.000 0.833 257 P CB 0.358 31.754 31.700 -0.507 0.000 1.231 258 E N 0.217 120.073 120.200 -0.574 0.000 2.265 258 E HA -0.191 4.131 4.350 -0.047 0.000 0.196 258 E C 1.640 178.153 176.600 -0.146 0.000 0.996 258 E CA 1.171 57.407 56.400 -0.273 0.000 0.832 258 E CB -0.544 29.077 29.700 -0.133 0.000 0.756 258 E HN 0.094 nan 8.360 nan 0.000 0.491 259 E N 0.639 120.747 120.200 -0.153 0.000 2.051 259 E HA -0.070 4.252 4.350 -0.047 0.000 0.189 259 E C 2.422 178.961 176.600 -0.101 0.000 0.979 259 E CA 1.541 57.885 56.400 -0.094 0.000 0.803 259 E CB -0.162 29.491 29.700 -0.078 0.000 0.761 259 E HN 0.398 nan 8.360 nan 0.000 0.451 260 V N 0.314 120.146 119.914 -0.135 0.000 2.594 260 V HA -0.129 3.963 4.120 -0.047 0.000 0.253 260 V C 2.163 178.162 176.094 -0.158 0.000 1.069 260 V CA 1.145 63.367 62.300 -0.130 0.000 1.082 260 V CB -0.743 31.003 31.823 -0.127 0.000 0.680 260 V HN 0.097 nan 8.190 nan 0.000 0.469 261 L N 0.353 121.443 121.223 -0.221 0.000 2.653 261 L HA 0.389 4.700 4.340 -0.047 0.000 0.232 261 L C 0.358 177.187 176.870 -0.069 0.000 1.169 261 L CA 0.369 55.048 54.840 -0.270 0.000 0.951 261 L CB -0.047 41.652 42.059 -0.600 0.000 1.181 261 L HN 0.311 nan 8.230 nan 0.000 0.460 262 D N 0.091 120.479 120.400 -0.019 0.000 3.602 262 D HA 0.033 4.645 4.640 -0.047 0.000 0.275 262 D C 0.105 176.421 176.300 0.027 0.000 1.348 262 D CA -0.143 53.889 54.000 0.053 0.000 0.768 262 D CB 0.532 41.380 40.800 0.080 0.000 1.373 262 D HN 0.029 nan 8.370 nan 0.000 0.683 263 T N -0.339 114.226 114.554 0.020 0.000 2.909 263 T HA 0.647 4.969 4.350 -0.047 0.000 0.289 263 T C -1.978 172.742 174.700 0.033 0.000 1.005 263 T CA -1.330 60.776 62.100 0.010 0.000 1.084 263 T CB 1.297 70.156 68.868 -0.014 0.000 0.975 263 T HN 0.020 nan 8.240 nan 0.000 0.509 264 P HA 0.280 nan 4.420 nan 0.000 0.268 264 P C -0.712 176.613 177.300 0.043 0.000 1.205 264 P CA -0.435 62.684 63.100 0.031 0.000 0.771 264 P CB 0.300 32.012 31.700 0.020 0.000 0.858 265 A N 2.924 125.773 122.820 0.048 0.000 2.527 265 A HA 0.274 4.566 4.320 -0.047 0.000 0.313 265 A C 0.465 178.076 177.584 0.044 0.000 1.410 265 A CA -0.374 51.697 52.037 0.057 0.000 1.060 265 A CB -0.561 18.474 19.000 0.058 0.000 1.137 265 A HN 0.585 nan 8.150 nan 0.000 0.542 266 D N 1.221 121.647 120.400 0.043 0.000 2.599 266 D HA 0.307 4.919 4.640 -0.047 0.000 0.249 266 D C 0.863 177.185 176.300 0.037 0.000 1.313 266 D CA 0.430 54.450 54.000 0.034 0.000 0.815 266 D CB -0.219 40.596 40.800 0.026 0.000 1.077 266 D HN 1.018 nan 8.370 nan 0.000 0.492 267 G N 0.828 109.656 108.800 0.046 0.000 2.213 267 G HA2 -0.240 3.692 3.960 -0.047 0.000 0.236 267 G HA3 -0.240 3.692 3.960 -0.047 0.000 0.236 267 G C -0.015 174.922 174.900 0.061 0.000 0.991 267 G CA 0.240 45.369 45.100 0.048 0.000 0.629 267 G HN 0.722 nan 8.290 nan 0.000 0.517 268 Q N -0.833 119.009 119.800 0.069 0.000 2.389 268 Q HA 0.733 5.044 4.340 -0.047 0.000 0.277 268 Q C -0.890 175.186 176.000 0.126 0.000 1.082 268 Q CA -1.361 54.496 55.803 0.089 0.000 0.810 268 Q CB 2.055 30.825 28.738 0.053 0.000 1.374 268 Q HN 0.587 nan 8.270 nan 0.000 0.422 269 F N 1.918 121.873 119.950 0.008 0.000 2.410 269 F HA 0.477 4.975 4.527 -0.048 0.000 0.348 269 F C -0.685 175.109 175.800 -0.010 0.000 1.106 269 F CA -0.601 57.397 58.000 -0.002 0.000 1.163 269 F CB 1.094 40.092 39.000 -0.004 0.000 1.129 269 F HN 0.566 nan 8.300 nan 0.000 0.516 270 R N 7.090 127.177 120.500 -0.689 0.000 2.246 270 R HA 0.244 4.555 4.340 -0.047 0.000 0.332 270 R C 1.060 176.689 176.300 -1.118 0.000 0.974 270 R CA -0.456 55.231 56.100 -0.687 0.000 0.837 270 R CB 1.432 31.552 30.300 -0.299 0.000 1.145 270 R HN 0.978 nan 8.270 nan 0.000 0.467 271 M N 2.650 121.546 119.600 -1.173 0.000 2.175 271 M HA -0.032 4.420 4.480 -0.047 0.000 0.264 271 M C -0.657 175.160 176.300 -0.804 0.000 1.063 271 M CA 1.760 56.442 55.300 -1.030 0.000 1.119 271 M CB 0.412 32.475 32.600 -0.895 0.000 1.377 271 M HN 0.416 nan 8.290 nan 0.000 0.415 272 Y N -0.555 119.630 120.300 -0.191 0.000 2.536 272 Y HA 0.731 5.252 4.550 -0.048 0.000 0.347 272 Y C -0.541 175.290 175.900 -0.115 0.000 1.000 272 Y CA -1.289 56.746 58.100 -0.108 0.000 1.051 272 Y CB 1.639 40.070 38.460 -0.048 0.000 1.259 272 Y HN 0.021 nan 8.280 nan 0.000 0.468 273 A N 1.013 123.871 122.820 0.064 0.000 2.547 273 A HA 0.652 4.944 4.320 -0.047 0.000 0.298 273 A C 0.115 177.686 177.584 -0.023 0.000 1.062 273 A CA -0.213 51.823 52.037 -0.001 0.000 0.748 273 A CB 0.592 19.564 19.000 -0.045 0.000 1.288 273 A HN 1.709 nan 8.150 nan 0.000 0.396 274 G N 1.229 110.012 108.800 -0.029 0.000 2.582 274 G HA2 0.455 4.387 3.960 -0.047 0.000 0.288 274 G HA3 0.455 4.387 3.960 -0.047 0.000 0.288 274 G C 1.545 176.407 174.900 -0.064 0.000 1.247 274 G CA 1.456 46.526 45.100 -0.051 0.000 0.972 274 G HN 3.253 nan 8.290 nan 0.000 0.557 275 G N -3.598 105.138 108.800 -0.107 0.000 2.707 275 G HA2 0.374 4.306 3.960 -0.047 0.000 0.686 275 G HA3 0.374 4.306 3.960 -0.047 0.000 0.686 275 G C -0.101 174.714 174.900 -0.141 0.000 1.315 275 G CA 0.375 45.384 45.100 -0.151 0.000 0.832 275 G HN 2.013 nan 8.290 nan 0.000 0.573 276 T N 1.722 116.139 114.554 -0.229 0.000 2.870 276 T HA 0.511 4.833 4.350 -0.047 0.000 0.300 276 T C 1.331 176.018 174.700 -0.021 0.000 0.989 276 T CA 0.776 62.789 62.100 -0.143 0.000 1.139 276 T CB 0.688 69.400 68.868 -0.260 0.000 0.920 276 T HN 1.398 nan 8.240 nan 0.000 0.537 277 T N 1.697 116.228 114.554 -0.038 0.000 2.882 277 T HA 0.185 4.506 4.350 -0.047 0.000 0.287 277 T C 1.329 175.949 174.700 -0.132 0.000 1.014 277 T CA -0.760 61.302 62.100 -0.064 0.000 1.049 277 T CB 0.879 69.701 68.868 -0.077 0.000 1.001 277 T HN 0.593 nan 8.240 nan 0.000 0.525 278 Q N -0.014 119.643 119.800 -0.240 0.000 2.124 278 Q HA -0.136 4.176 4.340 -0.047 0.000 0.202 278 Q C 2.107 177.836 176.000 -0.452 0.000 0.977 278 Q CA 1.380 56.840 55.803 -0.573 0.000 0.850 278 Q CB -0.161 28.309 28.738 -0.446 0.000 0.901 278 Q HN 0.751 nan 8.270 nan 0.000 0.429 279 E N 1.217 121.281 120.200 -0.227 0.000 2.110 279 E HA -0.181 4.141 4.350 -0.047 0.000 0.193 279 E C 1.512 178.028 176.600 -0.139 0.000 0.988 279 E CA 1.195 57.504 56.400 -0.152 0.000 0.804 279 E CB 0.093 29.734 29.700 -0.098 0.000 0.745 279 E HN 0.337 nan 8.360 nan 0.000 0.458 280 E N -0.872 119.256 120.200 -0.120 0.000 2.110 280 E HA -0.191 4.131 4.350 -0.047 0.000 0.193 280 E C 1.845 178.403 176.600 -0.071 0.000 0.988 280 E CA 1.081 57.436 56.400 -0.075 0.000 0.804 280 E CB -0.093 29.588 29.700 -0.032 0.000 0.745 280 E HN 0.179 nan 8.360 nan 0.000 0.458 281 M N 0.921 120.445 119.600 -0.127 0.000 2.156 281 M HA -0.108 4.344 4.480 -0.047 0.000 0.264 281 M C 1.609 177.843 176.300 -0.109 0.000 1.067 281 M CA 1.657 56.897 55.300 -0.100 0.000 1.131 281 M CB 0.150 32.574 32.600 -0.293 0.000 1.368 281 M HN -0.149 nan 8.290 nan 0.000 0.416 282 K N -0.906 119.398 120.400 -0.160 0.000 2.097 282 K HA -0.136 4.156 4.320 -0.047 0.000 0.205 282 K C 1.434 177.961 176.600 -0.122 0.000 1.050 282 K CA 1.405 57.651 56.287 -0.068 0.000 0.938 282 K CB -0.253 32.222 32.500 -0.042 0.000 0.718 282 K HN 0.266 nan 8.250 nan 0.000 0.442 283 D N 0.554 120.875 120.400 -0.132 0.000 2.355 283 D HA 0.045 4.657 4.640 -0.047 0.000 0.218 283 D C 1.550 177.733 176.300 -0.194 0.000 1.004 283 D CA 0.344 54.262 54.000 -0.137 0.000 0.880 283 D CB 0.174 40.916 40.800 -0.096 0.000 0.911 283 D HN 0.149 nan 8.370 nan 0.000 0.528 284 A N 1.009 123.672 122.820 -0.261 0.000 2.024 284 A HA -0.088 4.204 4.320 -0.047 0.000 0.220 284 A C -0.247 176.920 177.584 -0.695 0.000 1.164 284 A CA 0.934 52.742 52.037 -0.381 0.000 0.643 284 A CB -1.363 17.412 19.000 -0.375 0.000 0.806 284 A HN 0.268 nan 8.150 nan 0.000 0.451 285 P HA -0.133 nan 4.420 nan 0.000 0.218 285 P C 0.597 177.819 177.300 -0.131 0.000 1.148 285 P CA 1.408 64.072 63.100 -0.727 0.000 0.822 285 P CB -0.306 31.021 31.700 -0.622 0.000 0.784 286 N N -0.834 117.795 118.700 -0.118 0.000 2.550 286 N HA 0.057 4.769 4.740 -0.047 0.000 0.186 286 N C 0.598 176.107 175.510 -0.002 0.000 1.110 286 N CA -0.219 52.811 53.050 -0.032 0.000 0.912 286 N CB -0.226 38.225 38.487 -0.059 0.000 0.968 286 N HN 0.123 nan 8.380 nan 0.000 0.448 287 A N 0.285 123.125 122.820 0.034 0.000 2.406 287 A HA 0.145 4.436 4.320 -0.047 0.000 0.243 287 A C 1.286 178.759 177.584 -0.185 0.000 1.082 287 A CA -0.291 51.735 52.037 -0.018 0.000 0.786 287 A CB 0.271 19.314 19.000 0.073 0.000 1.029 287 A HN 0.178 nan 8.150 nan 0.000 0.495 288 L N 0.407 121.536 121.223 -0.156 0.000 2.012 288 L HA -0.104 4.208 4.340 -0.047 0.000 0.210 288 L C 1.205 177.872 176.870 -0.338 0.000 1.073 288 L CA 1.526 56.257 54.840 -0.183 0.000 0.748 288 L CB -0.372 41.627 42.059 -0.099 0.000 0.891 288 L HN 0.839 nan 8.230 nan 0.000 0.431 289 N N -2.462 116.043 118.700 -0.324 0.000 3.179 289 N HA 0.251 4.963 4.740 -0.047 0.000 0.250 289 N C -1.466 174.048 175.510 0.006 0.000 1.507 289 N CA -0.377 52.506 53.050 -0.279 0.000 0.883 289 N CB 1.888 40.310 38.487 -0.109 0.000 1.435 289 N HN -0.305 nan 8.380 nan 0.000 0.532 290 T N 0.351 115.025 114.554 0.199 0.000 2.841 290 T HA 0.514 4.836 4.350 -0.047 0.000 0.285 290 T C -0.817 173.971 174.700 0.147 0.000 0.991 290 T CA -0.362 61.909 62.100 0.285 0.000 0.966 290 T CB 1.381 70.526 68.868 0.461 0.000 0.962 290 T HN 0.181 nan 8.240 nan 0.000 0.438 291 V N 4.878 124.864 119.914 0.121 0.000 2.435 291 V HA 0.478 4.570 4.120 -0.047 0.000 0.290 291 V C -0.330 175.808 176.094 0.073 0.000 1.030 291 V CA -0.833 61.517 62.300 0.083 0.000 0.881 291 V CB 1.432 33.315 31.823 0.100 0.000 0.983 291 V HN 0.714 nan 8.190 nan 0.000 0.445 292 L N 5.836 127.069 121.223 0.016 0.000 2.276 292 L HA 0.411 4.722 4.340 -0.047 0.000 0.286 292 L C 1.045 177.874 176.870 -0.068 0.000 1.024 292 L CA -0.362 54.447 54.840 -0.051 0.000 0.826 292 L CB 1.216 43.219 42.059 -0.094 0.000 1.211 292 L HN 0.593 nan 8.230 nan 0.000 0.422 293 L N 1.992 123.162 121.223 -0.088 0.000 2.141 293 L HA -0.081 4.230 4.340 -0.047 0.000 0.209 293 L C 0.823 177.610 176.870 -0.139 0.000 1.094 293 L CA 1.272 56.044 54.840 -0.113 0.000 0.763 293 L CB -0.191 41.771 42.059 -0.161 0.000 0.908 293 L HN 0.712 nan 8.230 nan 0.000 0.437 294 Q N 0.101 119.770 119.800 -0.218 0.000 2.849 294 Q HA 0.174 4.486 4.340 -0.047 0.000 0.289 294 Q C -1.700 174.122 176.000 -0.297 0.000 1.012 294 Q CA -1.448 54.212 55.803 -0.237 0.000 0.899 294 Q CB 1.292 29.822 28.738 -0.347 0.000 1.235 294 Q HN 0.107 nan 8.270 nan 0.000 0.457 295 P HA -0.164 nan 4.420 nan 0.000 0.218 295 P C 0.469 177.636 177.300 -0.222 0.000 1.149 295 P CA 0.997 63.953 63.100 -0.240 0.000 0.817 295 P CB 0.126 31.649 31.700 -0.295 0.000 0.785 296 W N 0.869 122.151 121.300 -0.031 0.000 2.721 296 W HA -0.078 4.553 4.660 -0.049 0.000 0.245 296 W C 1.971 178.523 176.519 0.055 0.000 1.276 296 W CA 0.794 58.170 57.345 0.052 0.000 1.342 296 W CB -0.655 28.898 29.460 0.156 0.000 1.135 296 W HN 0.316 nan 8.180 nan 0.000 0.654 297 H N -2.624 116.528 119.070 0.136 0.000 2.750 297 H HA 0.331 4.863 4.556 -0.038 0.000 0.252 297 H C 0.328 175.698 175.328 0.070 0.000 1.176 297 H CA -0.196 55.897 56.048 0.075 0.000 0.987 297 H CB -0.487 29.278 29.762 0.005 0.000 1.810 297 H HN 0.184 nan 8.280 nan 0.000 0.630 298 L N 1.447 122.658 121.223 -0.019 0.000 3.218 298 L HA 0.187 4.499 4.340 -0.047 0.000 0.279 298 L C 1.174 178.057 176.870 0.021 0.000 1.287 298 L CA -0.156 54.691 54.840 0.010 0.000 1.024 298 L CB 0.799 42.786 42.059 -0.120 0.000 1.409 298 L HN 0.100 nan 8.230 nan 0.000 0.580 299 E N 0.784 121.007 120.200 0.037 0.000 2.051 299 E HA -0.234 4.088 4.350 -0.047 0.000 0.192 299 E C 1.717 178.338 176.600 0.036 0.000 0.991 299 E CA 1.094 57.503 56.400 0.015 0.000 0.799 299 E CB 0.216 29.938 29.700 0.036 0.000 0.748 299 E HN 0.395 nan 8.360 nan 0.000 0.449 300 K N 0.404 120.846 120.400 0.069 0.000 2.057 300 K HA -0.101 4.191 4.320 -0.047 0.000 0.207 300 K C 2.196 178.851 176.600 0.092 0.000 1.049 300 K CA 1.499 57.828 56.287 0.071 0.000 0.931 300 K CB -0.015 32.527 32.500 0.071 0.000 0.714 300 K HN 0.029 nan 8.250 nan 0.000 0.440 301 T N 1.009 115.637 114.554 0.124 0.000 2.746 301 T HA -0.141 4.180 4.350 -0.047 0.000 0.267 301 T C 1.736 176.476 174.700 0.067 0.000 1.039 301 T CA 1.298 63.496 62.100 0.163 0.000 1.142 301 T CB -0.045 68.975 68.868 0.253 0.000 0.866 301 T HN 0.298 nan 8.240 nan 0.000 0.444 302 K N 1.088 121.498 120.400 0.016 0.000 2.026 302 K HA -0.111 4.181 4.320 -0.047 0.000 0.208 302 K C 2.250 178.823 176.600 -0.046 0.000 1.048 302 K CA 1.260 57.525 56.287 -0.035 0.000 0.929 302 K CB -0.036 32.430 32.500 -0.057 0.000 0.713 302 K HN 0.218 nan 8.250 nan 0.000 0.439 303 K N -0.315 120.078 120.400 -0.011 0.000 2.063 303 K HA -0.175 4.117 4.320 -0.047 0.000 0.208 303 K C 2.065 178.650 176.600 -0.025 0.000 1.048 303 K CA 1.575 57.856 56.287 -0.010 0.000 0.928 303 K CB -0.258 32.256 32.500 0.024 0.000 0.713 303 K HN 0.135 nan 8.250 nan 0.000 0.442 304 F N 1.525 121.383 119.950 -0.153 0.000 2.128 304 F HA -0.184 4.316 4.527 -0.046 0.000 0.295 304 F C 2.073 177.621 175.800 -0.420 0.000 1.100 304 F CA 1.173 59.033 58.000 -0.234 0.000 1.260 304 F CB -0.321 38.538 39.000 -0.234 0.000 1.009 304 F HN -0.175 nan 8.300 nan 0.000 0.476 305 V N -1.904 117.666 119.914 -0.572 0.000 2.515 305 V HA -0.184 3.907 4.120 -0.047 0.000 0.250 305 V C 1.891 177.733 176.094 -0.418 0.000 1.058 305 V CA 2.046 63.829 62.300 -0.862 0.000 1.064 305 V CB -0.952 30.521 31.823 -0.583 0.000 0.675 305 V HN 0.425 nan 8.190 nan 0.000 0.461 306 E N 1.347 121.404 120.200 -0.239 0.000 2.051 306 E HA 0.038 4.360 4.350 -0.047 0.000 0.189 306 E C 2.346 178.863 176.600 -0.137 0.000 0.979 306 E CA 1.077 57.408 56.400 -0.115 0.000 0.803 306 E CB -0.521 29.138 29.700 -0.068 0.000 0.761 306 E HN 0.668 nan 8.360 nan 0.000 0.451 307 G N 0.551 109.241 108.800 -0.183 0.000 2.404 307 G HA2 -0.223 3.709 3.960 -0.047 0.000 0.215 307 G HA3 -0.223 3.709 3.960 -0.047 0.000 0.215 307 G C 1.597 176.374 174.900 -0.204 0.000 1.174 307 G CA 1.393 46.400 45.100 -0.156 0.000 0.780 307 G HN 0.176 nan 8.290 nan 0.000 0.537 308 T N -0.549 113.759 114.554 -0.410 0.000 2.925 308 T HA 0.005 4.326 4.350 -0.047 0.000 0.245 308 T C 1.911 176.528 174.700 -0.139 0.000 1.025 308 T CA 0.533 62.416 62.100 -0.361 0.000 1.149 308 T CB -0.111 68.291 68.868 -0.777 0.000 0.866 308 T HN 0.378 nan 8.240 nan 0.000 0.437 309 W N 1.980 122.991 121.300 -0.483 0.000 2.800 309 W HA 0.303 4.936 4.660 -0.045 0.000 0.249 309 W C 0.498 176.854 176.519 -0.272 0.000 1.294 309 W CA -0.329 56.759 57.345 -0.429 0.000 1.402 309 W CB -0.484 28.542 29.460 -0.722 0.000 1.126 309 W HN 0.149 nan 8.180 nan 0.000 0.652 310 K N -0.190 120.220 120.400 0.016 0.000 3.117 310 K HA -0.254 4.038 4.320 -0.047 0.000 0.269 310 K C -0.464 176.269 176.600 0.221 0.000 1.098 310 K CA 0.833 57.166 56.287 0.076 0.000 0.785 310 K CB -2.683 29.863 32.500 0.075 0.000 1.242 310 K HN 0.452 nan 8.250 nan 0.000 0.491 311 H N 0.609 119.732 119.070 0.088 0.000 2.502 311 H HA 0.207 4.734 4.556 -0.047 0.000 0.327 311 H C 0.225 175.574 175.328 0.035 0.000 1.099 311 H CA -0.672 55.430 56.048 0.090 0.000 1.323 311 H CB 0.917 30.779 29.762 0.167 0.000 1.450 311 H HN 0.074 nan 8.280 nan 0.000 0.502 312 E N 3.021 123.293 120.200 0.120 0.000 1.964 312 E HA 0.092 4.414 4.350 -0.047 0.000 0.264 312 E C -0.407 176.214 176.600 0.035 0.000 1.120 312 E CA -0.413 56.017 56.400 0.051 0.000 1.061 312 E CB 0.516 30.229 29.700 0.021 0.000 1.190 312 E HN 0.279 nan 8.360 nan 0.000 0.459 313 V N 4.319 124.259 119.914 0.043 0.000 2.506 313 V HA -0.056 4.036 4.120 -0.047 0.000 0.296 313 V C -1.843 174.241 176.094 -0.017 0.000 1.004 313 V CA -0.757 61.556 62.300 0.022 0.000 1.150 313 V CB -0.550 31.276 31.823 0.005 0.000 0.911 313 V HN 0.445 nan 8.190 nan 0.000 0.476 314 P HA 0.141 nan 4.420 nan 0.000 0.268 314 P C -0.416 176.846 177.300 -0.063 0.000 1.205 314 P CA -0.533 62.541 63.100 -0.044 0.000 0.771 314 P CB 0.441 32.111 31.700 -0.051 0.000 0.858 315 K N 3.855 124.211 120.400 -0.073 0.000 2.171 315 K HA 0.271 4.563 4.320 -0.047 0.000 0.274 315 K C -1.063 175.470 176.600 -0.112 0.000 1.110 315 K CA 0.357 56.582 56.287 -0.102 0.000 0.952 315 K CB -1.221 31.225 32.500 -0.090 0.000 1.309 315 K HN 0.390 nan 8.250 nan 0.000 0.414 316 L N 3.460 124.608 121.223 -0.124 0.000 2.381 316 L HA 0.450 4.761 4.340 -0.047 0.000 0.268 316 L C -0.079 176.660 176.870 -0.219 0.000 0.997 316 L CA -1.182 53.579 54.840 -0.132 0.000 0.818 316 L CB 2.227 44.272 42.059 -0.024 0.000 1.310 316 L HN 0.557 nan 8.230 nan 0.000 0.416 317 N N 1.073 119.541 118.700 -0.387 0.000 2.408 317 N HA 0.364 5.075 4.740 -0.047 0.000 0.260 317 N C -0.208 175.144 175.510 -0.263 0.000 1.242 317 N CA -0.635 52.075 53.050 -0.567 0.000 0.959 317 N CB 1.013 38.535 38.487 -1.608 0.000 1.201 317 N HN 0.479 nan 8.380 nan 0.000 0.511 318 I N 2.073 122.573 120.570 -0.118 0.000 2.752 318 I HA 0.017 4.159 4.170 -0.047 0.000 0.289 318 I C -1.827 174.347 176.117 0.096 0.000 1.197 318 I CA -1.304 60.010 61.300 0.024 0.000 1.432 318 I CB 0.709 38.790 38.000 0.137 0.000 1.359 318 I HN 0.452 nan 8.210 nan 0.000 0.571 319 P HA 0.111 nan 4.420 nan 0.000 0.235 319 P C -0.859 176.362 177.300 -0.131 0.000 1.765 319 P CA 0.380 63.387 63.100 -0.155 0.000 1.034 319 P CB -0.099 31.215 31.700 -0.643 0.000 1.984 320 M N 1.083 120.710 119.600 0.045 0.000 2.465 320 M HA 0.567 5.019 4.480 -0.047 0.000 0.316 320 M C 0.594 176.762 176.300 -0.221 0.000 1.121 320 M CA 0.169 55.404 55.300 -0.108 0.000 0.934 320 M CB 2.534 35.111 32.600 -0.038 0.000 1.692 320 M HN 0.377 nan 8.290 nan 0.000 0.444 321 G N 1.258 109.779 108.800 -0.465 0.000 2.782 321 G HA2 -0.228 3.704 3.960 -0.047 0.000 0.228 321 G HA3 -0.228 3.704 3.960 -0.047 0.000 0.228 321 G C -0.244 174.511 174.900 -0.240 0.000 1.372 321 G CA -0.207 44.591 45.100 -0.504 0.000 0.862 321 G HN 0.730 nan 8.290 nan 0.000 0.547 322 L N -0.269 120.922 121.223 -0.054 0.000 2.023 322 L HA 0.141 4.452 4.340 -0.047 0.000 0.205 322 L C 2.471 179.397 176.870 0.094 0.000 1.073 322 L CA 2.992 57.884 54.840 0.088 0.000 0.745 322 L CB -0.759 41.378 42.059 0.130 0.000 0.900 322 L HN 0.643 nan 8.230 nan 0.000 0.435 323 D N -1.166 119.251 120.400 0.030 0.000 2.117 323 D HA -0.203 4.409 4.640 -0.047 0.000 0.198 323 D C 1.980 178.447 176.300 0.278 0.000 0.982 323 D CA 1.251 55.322 54.000 0.118 0.000 0.828 323 D CB -0.321 40.532 40.800 0.089 0.000 0.967 323 D HN 0.427 nan 8.370 nan 0.000 0.464 324 W N 1.130 122.442 121.300 0.021 0.000 2.584 324 W HA 0.057 4.688 4.660 -0.049 0.000 0.264 324 W C 2.158 178.667 176.519 -0.017 0.000 1.264 324 W CA 0.406 57.757 57.345 0.011 0.000 1.306 324 W CB -1.261 28.195 29.460 -0.007 0.000 1.110 324 W HN -0.057 nan 8.180 nan 0.000 0.606 325 T N -0.042 114.568 114.554 0.093 0.000 2.896 325 T HA -0.127 4.195 4.350 -0.047 0.000 0.263 325 T C 1.214 175.943 174.700 0.047 0.000 1.050 325 T CA 1.546 63.588 62.100 -0.097 0.000 1.140 325 T CB -0.189 68.356 68.868 -0.540 0.000 0.877 325 T HN -0.067 nan 8.240 nan 0.000 0.457 326 D N 1.637 122.127 120.400 0.150 0.000 2.087 326 D HA -0.094 4.517 4.640 -0.047 0.000 0.192 326 D C 2.188 178.583 176.300 0.159 0.000 0.993 326 D CA 1.166 55.284 54.000 0.196 0.000 0.828 326 D CB -0.322 40.592 40.800 0.189 0.000 0.968 326 D HN 0.489 nan 8.370 nan 0.000 0.448 327 E N -0.340 119.962 120.200 0.171 0.000 2.085 327 E HA -0.180 4.142 4.350 -0.047 0.000 0.194 327 E C 1.965 178.629 176.600 0.107 0.000 0.994 327 E CA 0.537 57.014 56.400 0.128 0.000 0.801 327 E CB -0.242 29.543 29.700 0.140 0.000 0.743 327 E HN 0.246 nan 8.360 nan 0.000 0.453 328 F N 1.130 121.081 119.950 0.001 0.000 2.075 328 F HA -0.230 4.269 4.527 -0.046 0.000 0.297 328 F C 1.958 177.741 175.800 -0.029 0.000 1.113 328 F CA 1.094 59.074 58.000 -0.033 0.000 1.218 328 F CB -0.165 38.800 39.000 -0.058 0.000 0.984 328 F HN -0.046 nan 8.300 nan 0.000 0.472 329 L N 0.233 121.495 121.223 0.064 0.000 2.017 329 L HA -0.243 4.069 4.340 -0.047 0.000 0.208 329 L C 2.458 179.282 176.870 -0.077 0.000 1.073 329 L CA 1.942 56.769 54.840 -0.021 0.000 0.745 329 L CB -0.984 41.144 42.059 0.116 0.000 0.894 329 L HN 0.245 nan 8.230 nan 0.000 0.432 330 M N -1.433 118.155 119.600 -0.021 0.000 2.159 330 M HA -0.227 4.225 4.480 -0.047 0.000 0.263 330 M C 2.205 178.461 176.300 -0.073 0.000 1.063 330 M CA 1.462 56.747 55.300 -0.025 0.000 1.110 330 M CB -0.296 32.311 32.600 0.011 0.000 1.374 330 M HN 0.026 nan 8.290 nan 0.000 0.411 331 K N 0.666 120.996 120.400 -0.115 0.000 2.057 331 K HA -0.055 4.237 4.320 -0.047 0.000 0.206 331 K C 1.558 178.042 176.600 -0.194 0.000 1.050 331 K CA 1.313 57.515 56.287 -0.141 0.000 0.935 331 K CB -0.606 31.802 32.500 -0.153 0.000 0.715 331 K HN 0.126 nan 8.250 nan 0.000 0.439 332 V N 0.608 120.334 119.914 -0.314 0.000 2.407 332 V HA -0.227 3.865 4.120 -0.047 0.000 0.248 332 V C 2.424 178.426 176.094 -0.153 0.000 1.055 332 V CA 2.061 64.185 62.300 -0.293 0.000 1.049 332 V CB -0.653 30.896 31.823 -0.457 0.000 0.662 332 V HN 0.527 nan 8.190 nan 0.000 0.455 333 S N -0.762 114.869 115.700 -0.115 0.000 2.356 333 S HA -0.271 4.170 4.470 -0.047 0.000 0.223 333 S C 2.082 176.650 174.600 -0.054 0.000 1.032 333 S CA 2.095 60.258 58.200 -0.062 0.000 1.005 333 S CB -0.291 62.886 63.200 -0.038 0.000 0.867 333 S HN 0.720 nan 8.310 nan 0.000 0.449 334 E N 0.368 120.532 120.200 -0.059 0.000 2.012 334 E HA -0.158 4.164 4.350 -0.047 0.000 0.197 334 E C 2.104 178.673 176.600 -0.051 0.000 1.007 334 E CA 1.726 58.097 56.400 -0.048 0.000 0.816 334 E CB -0.269 29.402 29.700 -0.048 0.000 0.762 334 E HN 0.492 nan 8.360 nan 0.000 0.451 335 I N 1.400 121.930 120.570 -0.067 0.000 2.194 335 I HA -0.259 3.883 4.170 -0.047 0.000 0.246 335 I C 2.614 178.700 176.117 -0.052 0.000 1.093 335 I CA 1.906 63.168 61.300 -0.064 0.000 1.355 335 I CB -1.385 36.566 38.000 -0.082 0.000 1.046 335 I HN 0.217 nan 8.210 nan 0.000 0.413 336 S N -0.608 115.062 115.700 -0.049 0.000 2.524 336 S HA 0.285 4.727 4.470 -0.047 0.000 0.215 336 S C 1.685 176.271 174.600 -0.023 0.000 0.986 336 S CA 0.407 58.588 58.200 -0.032 0.000 0.911 336 S CB 0.444 63.630 63.200 -0.024 0.000 0.805 336 S HN 0.571 nan 8.310 nan 0.000 0.501 337 G N 1.215 110.000 108.800 -0.026 0.000 2.175 337 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.265 337 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.265 337 G C -0.054 174.839 174.900 -0.012 0.000 0.979 337 G CA 0.345 45.434 45.100 -0.018 0.000 0.663 337 G HN 0.545 nan 8.290 nan 0.000 0.533 338 Q N 0.902 120.695 119.800 -0.012 0.000 2.286 338 Q HA 0.339 4.651 4.340 -0.047 0.000 0.257 338 Q C -1.943 174.055 176.000 -0.003 0.000 0.941 338 Q CA -1.635 54.166 55.803 -0.003 0.000 0.912 338 Q CB 1.448 30.188 28.738 0.003 0.000 1.192 338 Q HN 0.376 nan 8.270 nan 0.000 0.410 339 P HA 0.121 nan 4.420 nan 0.000 0.271 339 P C -0.147 177.160 177.300 0.013 0.000 1.218 339 P CA -0.101 63.003 63.100 0.006 0.000 0.780 339 P CB 0.763 32.467 31.700 0.007 0.000 0.901 340 I N 5.002 125.582 120.570 0.017 0.000 2.581 340 I HA 0.070 4.212 4.170 -0.047 0.000 0.285 340 I C -1.158 174.979 176.117 0.033 0.000 1.129 340 I CA -1.527 59.792 61.300 0.033 0.000 1.397 340 I CB 0.015 38.043 38.000 0.046 0.000 1.399 340 I HN 0.261 nan 8.210 nan 0.000 0.537 341 P HA 0.092 nan 4.420 nan 0.000 0.274 341 P C 0.359 177.675 177.300 0.026 0.000 1.246 341 P CA -0.400 62.718 63.100 0.029 0.000 0.795 341 P CB 1.030 32.749 31.700 0.032 0.000 1.006 342 A N 1.667 124.497 122.820 0.016 0.000 2.024 342 A HA -0.177 4.114 4.320 -0.047 0.000 0.220 342 A C 2.244 179.831 177.584 0.005 0.000 1.164 342 A CA 2.146 54.188 52.037 0.007 0.000 0.643 342 A CB -1.586 17.416 19.000 0.004 0.000 0.806 342 A HN 0.694 nan 8.150 nan 0.000 0.451 343 S N 0.192 115.901 115.700 0.015 0.000 2.356 343 S HA -0.110 4.332 4.470 -0.047 0.000 0.223 343 S C 1.843 176.455 174.600 0.020 0.000 1.032 343 S CA 1.482 59.692 58.200 0.016 0.000 1.005 343 S CB -0.733 62.484 63.200 0.028 0.000 0.867 343 S HN 0.454 nan 8.310 nan 0.000 0.449 344 L N 1.234 122.486 121.223 0.049 0.000 2.156 344 L HA -0.045 4.267 4.340 -0.047 0.000 0.208 344 L C 2.894 179.758 176.870 -0.009 0.000 1.095 344 L CA 1.394 56.289 54.840 0.092 0.000 0.770 344 L CB -1.089 41.072 42.059 0.169 0.000 0.914 344 L HN 0.381 nan 8.230 nan 0.000 0.439 345 T N -0.802 113.743 114.554 -0.015 0.000 2.821 345 T HA -0.204 4.118 4.350 -0.047 0.000 0.267 345 T C 1.922 176.558 174.700 -0.107 0.000 1.046 345 T CA 1.245 63.309 62.100 -0.059 0.000 1.139 345 T CB -0.027 68.828 68.868 -0.022 0.000 0.871 345 T HN 0.099 nan 8.240 nan 0.000 0.454 346 K N 1.228 121.583 120.400 -0.076 0.000 2.026 346 K HA -0.062 4.229 4.320 -0.047 0.000 0.208 346 K C 2.333 178.859 176.600 -0.123 0.000 1.048 346 K CA 1.336 57.576 56.287 -0.078 0.000 0.929 346 K CB -0.137 32.337 32.500 -0.044 0.000 0.713 346 K HN 0.372 nan 8.250 nan 0.000 0.439 347 E N 0.113 120.233 120.200 -0.133 0.000 2.118 347 E HA -0.262 4.060 4.350 -0.047 0.000 0.195 347 E C 2.132 178.502 176.600 -0.382 0.000 0.992 347 E CA 1.119 57.423 56.400 -0.160 0.000 0.804 347 E CB -0.006 29.668 29.700 -0.045 0.000 0.741 347 E HN 0.199 nan 8.360 nan 0.000 0.458 348 R N -0.420 119.666 120.500 -0.689 0.000 2.073 348 R HA -0.116 4.196 4.340 -0.047 0.000 0.234 348 R C 2.366 178.432 176.300 -0.390 0.000 1.134 348 R CA 1.582 57.116 56.100 -0.943 0.000 0.952 348 R CB -0.507 29.309 30.300 -0.807 0.000 0.850 348 R HN 0.254 nan 8.270 nan 0.000 0.433 349 G N 0.317 108.972 108.800 -0.242 0.000 2.443 349 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.219 349 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.219 349 G C 1.352 176.193 174.900 -0.098 0.000 1.131 349 G CA 0.144 45.164 45.100 -0.132 0.000 0.775 349 G HN 0.285 nan 8.290 nan 0.000 0.547 350 R N -0.597 119.839 120.500 -0.107 0.000 2.115 350 R HA 0.056 4.368 4.340 -0.047 0.000 0.226 350 R C 2.360 178.633 176.300 -0.045 0.000 1.100 350 R CA 0.766 56.828 56.100 -0.062 0.000 0.980 350 R CB -0.450 29.818 30.300 -0.054 0.000 0.875 350 R HN 0.408 nan 8.270 nan 0.000 0.445 351 L N 0.811 121.993 121.223 -0.068 0.000 2.056 351 L HA -0.084 4.228 4.340 -0.047 0.000 0.207 351 L C 2.049 178.927 176.870 0.013 0.000 1.078 351 L CA 1.511 56.346 54.840 -0.009 0.000 0.749 351 L CB -0.382 41.679 42.059 0.003 0.000 0.901 351 L HN -0.169 nan 8.230 nan 0.000 0.433 352 V N 0.123 120.024 119.914 -0.022 0.000 2.407 352 V HA -0.288 3.804 4.120 -0.047 0.000 0.248 352 V C 2.322 178.415 176.094 -0.002 0.000 1.055 352 V CA 1.922 64.218 62.300 -0.007 0.000 1.049 352 V CB -0.838 30.966 31.823 -0.031 0.000 0.662 352 V HN 0.573 nan 8.190 nan 0.000 0.455 353 D N -0.398 119.996 120.400 -0.010 0.000 2.144 353 D HA -0.185 4.427 4.640 -0.047 0.000 0.200 353 D C 2.173 178.485 176.300 0.020 0.000 0.978 353 D CA 1.451 55.451 54.000 0.001 0.000 0.833 353 D CB -0.109 40.686 40.800 -0.009 0.000 0.961 353 D HN 0.361 nan 8.370 nan 0.000 0.470 354 M N -0.705 118.910 119.600 0.024 0.000 2.175 354 M HA -0.109 4.343 4.480 -0.047 0.000 0.264 354 M C 2.237 178.568 176.300 0.052 0.000 1.063 354 M CA 1.157 56.480 55.300 0.038 0.000 1.119 354 M CB -0.184 32.441 32.600 0.042 0.000 1.377 354 M HN 0.140 nan 8.290 nan 0.000 0.415 355 M N -0.368 119.263 119.600 0.051 0.000 2.159 355 M HA -0.159 4.293 4.480 -0.047 0.000 0.263 355 M C 2.331 178.677 176.300 0.077 0.000 1.063 355 M CA 2.092 57.418 55.300 0.044 0.000 1.110 355 M CB -0.831 31.783 32.600 0.022 0.000 1.374 355 M HN 0.442 nan 8.290 nan 0.000 0.411 356 T N -2.205 112.389 114.554 0.068 0.000 2.857 356 T HA -0.106 4.215 4.350 -0.047 0.000 0.266 356 T C 1.335 176.162 174.700 0.211 0.000 1.048 356 T CA 1.349 63.521 62.100 0.120 0.000 1.139 356 T CB -0.434 68.459 68.868 0.040 0.000 0.874 356 T HN 0.255 nan 8.240 nan 0.000 0.455 357 D N 1.522 121.986 120.400 0.107 0.000 2.183 357 D HA 0.036 4.648 4.640 -0.047 0.000 0.203 357 D C 1.898 178.233 176.300 0.058 0.000 0.969 357 D CA 0.958 55.000 54.000 0.070 0.000 0.842 357 D CB -0.204 40.626 40.800 0.050 0.000 0.957 357 D HN 0.433 nan 8.370 nan 0.000 0.484 358 S N -0.067 115.682 115.700 0.082 0.000 2.540 358 S HA -0.033 4.408 4.470 -0.047 0.000 0.218 358 S C 1.560 176.207 174.600 0.078 0.000 0.977 358 S CA -0.447 57.810 58.200 0.095 0.000 0.918 358 S CB -0.039 63.211 63.200 0.083 0.000 0.806 358 S HN 0.471 nan 8.310 nan 0.000 0.496 359 H N 1.432 120.507 119.070 0.008 0.000 2.457 359 H HA -0.046 4.482 4.556 -0.047 0.000 0.294 359 H C 1.884 177.203 175.328 -0.015 0.000 1.064 359 H CA 1.746 57.788 56.048 -0.011 0.000 1.330 359 H CB -0.970 28.769 29.762 -0.038 0.000 1.395 359 H HN 0.458 nan 8.280 nan 0.000 0.541 360 T N -3.038 111.191 114.554 -0.542 0.000 2.995 360 T HA -0.107 4.215 4.350 -0.047 0.000 0.269 360 T C 1.695 176.186 174.700 -0.347 0.000 1.091 360 T CA 0.598 62.397 62.100 -0.501 0.000 1.128 360 T CB -0.615 67.826 68.868 -0.711 0.000 0.891 360 T HN 0.515 nan 8.240 nan 0.000 0.492 361 W N 0.400 121.659 121.300 -0.068 0.000 2.704 361 W HA 0.470 5.101 4.660 -0.047 0.000 0.266 361 W C 1.905 178.435 176.519 0.018 0.000 1.266 361 W CA -0.617 56.717 57.345 -0.019 0.000 1.377 361 W CB 0.134 29.573 29.460 -0.035 0.000 1.082 361 W HN 0.162 nan 8.180 nan 0.000 0.608 362 L N -0.794 120.564 121.223 0.224 0.000 2.270 362 L HA -0.017 4.295 4.340 -0.047 0.000 0.210 362 L C 1.383 178.335 176.870 0.136 0.000 1.104 362 L CA 0.357 55.291 54.840 0.157 0.000 0.804 362 L CB -0.754 41.344 42.059 0.066 0.000 0.937 362 L HN -0.042 nan 8.230 nan 0.000 0.450 363 H N 1.110 120.207 119.070 0.045 0.000 3.157 363 H HA -0.023 4.505 4.556 -0.046 0.000 0.299 363 H C 1.048 176.425 175.328 0.083 0.000 0.961 363 H CA 1.118 57.192 56.048 0.043 0.000 1.428 363 H CB 0.603 30.401 29.762 0.060 0.000 1.459 363 H HN 0.378 nan 8.280 nan 0.000 0.566 364 G N 4.808 113.433 108.800 -0.292 0.000 2.155 364 G HA2 -0.251 3.681 3.960 -0.047 0.000 0.257 364 G HA3 -0.251 3.681 3.960 -0.047 0.000 0.257 364 G C 0.190 175.073 174.900 -0.027 0.000 0.983 364 G CA 0.090 45.106 45.100 -0.139 0.000 0.676 364 G HN 0.529 nan 8.290 nan 0.000 0.528 365 K N 0.568 120.972 120.400 0.007 0.000 2.368 365 K HA 0.321 4.612 4.320 -0.047 0.000 0.282 365 K C 0.850 177.340 176.600 -0.182 0.000 1.035 365 K CA -0.061 56.183 56.287 -0.072 0.000 0.973 365 K CB 0.660 33.152 32.500 -0.013 0.000 0.957 365 K HN 0.430 nan 8.250 nan 0.000 0.474 366 R N 2.418 122.718 120.500 -0.333 0.000 2.265 366 R HA 0.404 4.716 4.340 -0.047 0.000 0.319 366 R C -0.559 175.464 176.300 -0.461 0.000 1.006 366 R CA -0.375 55.572 56.100 -0.254 0.000 0.880 366 R CB 0.610 30.811 30.300 -0.165 0.000 1.077 366 R HN 0.331 nan 8.270 nan 0.000 0.454 367 F N 0.616 120.591 119.950 0.042 0.000 2.563 367 F HA 0.609 5.107 4.527 -0.048 0.000 0.316 367 F C 0.087 175.944 175.800 0.095 0.000 1.076 367 F CA -1.042 57.015 58.000 0.096 0.000 0.921 367 F CB 1.966 41.022 39.000 0.094 0.000 1.209 367 F HN 0.454 nan 8.300 nan 0.000 0.462 368 A N 3.945 126.994 122.820 0.381 0.000 2.317 368 A HA 0.940 5.232 4.320 -0.047 0.000 0.327 368 A C -1.231 176.631 177.584 0.464 0.000 1.178 368 A CA -0.555 51.740 52.037 0.430 0.000 0.817 368 A CB 1.025 20.310 19.000 0.475 0.000 1.189 368 A HN 0.745 nan 8.150 nan 0.000 0.489 369 L N -1.039 120.468 121.223 0.474 0.000 2.568 369 L HA 0.975 5.287 4.340 -0.047 0.000 0.257 369 L C -1.233 175.998 176.870 0.602 0.000 1.024 369 L CA -0.713 54.383 54.840 0.426 0.000 0.854 369 L CB 0.624 42.794 42.059 0.185 0.000 1.460 369 L HN 1.171 nan 8.230 nan 0.000 0.409 370 W N -0.205 121.249 121.300 0.258 0.000 2.988 370 W HA 0.906 5.537 4.660 -0.049 0.000 0.355 370 W C -0.325 176.414 176.519 0.366 0.000 1.233 370 W CA -0.197 57.309 57.345 0.269 0.000 1.176 370 W CB 0.901 30.491 29.460 0.216 0.000 1.477 370 W HN 1.143 nan 8.180 nan 0.000 0.582 371 G N 0.227 109.380 108.800 0.588 0.000 2.350 371 G HA2 0.202 4.134 3.960 -0.047 0.000 0.282 371 G HA3 0.202 4.134 3.960 -0.047 0.000 0.282 371 G C -1.753 173.361 174.900 0.357 0.000 1.314 371 G CA -0.864 44.522 45.100 0.477 0.000 0.915 371 G HN 0.605 nan 8.290 nan 0.000 0.499 372 D N 0.787 121.366 120.400 0.299 0.000 2.344 372 D HA 0.416 5.028 4.640 -0.047 0.000 0.244 372 D C -1.171 175.174 176.300 0.076 0.000 1.134 372 D CA -1.313 52.761 54.000 0.122 0.000 0.930 372 D CB 1.281 42.126 40.800 0.076 0.000 1.175 372 D HN -0.008 nan 8.370 nan 0.000 0.437 373 P HA -0.157 nan 4.420 nan 0.000 0.216 373 P C 0.728 178.094 177.300 0.110 0.000 1.157 373 P CA 1.352 64.124 63.100 -0.548 0.000 0.880 373 P CB 0.327 31.540 31.700 -0.812 0.000 0.791 374 D N -1.791 118.769 120.400 0.266 0.000 2.123 374 D HA -0.131 4.481 4.640 -0.047 0.000 0.200 374 D C 1.844 178.366 176.300 0.370 0.000 0.976 374 D CA 0.893 55.125 54.000 0.386 0.000 0.831 374 D CB -0.633 40.356 40.800 0.314 0.000 0.974 374 D HN 0.123 nan 8.370 nan 0.000 0.469 375 F N 2.307 122.379 119.950 0.204 0.000 2.095 375 F HA -0.232 4.267 4.527 -0.047 0.000 0.298 375 F C 2.167 178.086 175.800 0.198 0.000 1.104 375 F CA 1.098 59.202 58.000 0.173 0.000 1.232 375 F CB -0.463 38.626 39.000 0.148 0.000 0.987 375 F HN -0.260 nan 8.300 nan 0.000 0.475 376 V N 2.345 122.327 119.914 0.114 0.000 2.261 376 V HA -0.387 3.705 4.120 -0.047 0.000 0.246 376 V C 2.631 178.804 176.094 0.131 0.000 1.047 376 V CA 2.464 64.807 62.300 0.072 0.000 1.015 376 V CB -0.877 31.164 31.823 0.365 0.000 0.642 376 V HN 0.625 nan 8.190 nan 0.000 0.446 377 M N 0.229 120.039 119.600 0.350 0.000 2.229 377 M HA 0.035 4.486 4.480 -0.047 0.000 0.264 377 M C 2.054 178.506 176.300 0.253 0.000 1.063 377 M CA 2.321 57.801 55.300 0.301 0.000 1.114 377 M CB -1.134 31.695 32.600 0.383 0.000 1.387 377 M HN 0.208 nan 8.290 nan 0.000 0.420 378 G N 1.465 110.419 108.800 0.257 0.000 2.402 378 G HA2 -0.147 3.784 3.960 -0.047 0.000 0.216 378 G HA3 -0.147 3.784 3.960 -0.047 0.000 0.216 378 G C 1.419 176.228 174.900 -0.152 0.000 1.162 378 G CA 0.791 45.952 45.100 0.101 0.000 0.777 378 G HN 0.412 nan 8.290 nan 0.000 0.539 379 L N 0.778 121.866 121.223 -0.225 0.000 2.093 379 L HA 0.077 4.388 4.340 -0.047 0.000 0.208 379 L C 2.892 179.654 176.870 -0.180 0.000 1.085 379 L CA 1.195 55.880 54.840 -0.259 0.000 0.755 379 L CB -0.487 41.278 42.059 -0.489 0.000 0.904 379 L HN 0.073 nan 8.230 nan 0.000 0.435 380 V N -0.066 119.769 119.914 -0.133 0.000 2.255 380 V HA -0.330 3.762 4.120 -0.047 0.000 0.247 380 V C 2.700 178.705 176.094 -0.149 0.000 1.051 380 V CA 2.119 64.361 62.300 -0.097 0.000 1.018 380 V CB -0.649 31.154 31.823 -0.033 0.000 0.641 380 V HN 0.471 nan 8.190 nan 0.000 0.445 381 K N -0.026 120.230 120.400 -0.241 0.000 2.009 381 K HA -0.221 4.070 4.320 -0.047 0.000 0.210 381 K C 1.944 178.384 176.600 -0.268 0.000 1.049 381 K CA 1.932 57.981 56.287 -0.396 0.000 0.929 381 K CB -0.724 31.152 32.500 -1.040 0.000 0.714 381 K HN 0.330 nan 8.250 nan 0.000 0.440 382 F N 0.921 120.631 119.950 -0.400 0.000 2.146 382 F HA -0.037 4.461 4.527 -0.048 0.000 0.298 382 F C 1.644 177.288 175.800 -0.259 0.000 1.096 382 F CA 1.177 58.991 58.000 -0.310 0.000 1.275 382 F CB -0.426 38.407 39.000 -0.278 0.000 1.008 382 F HN 0.005 nan 8.300 nan 0.000 0.480 383 L N -0.486 120.554 121.223 -0.305 0.000 2.042 383 L HA -0.275 4.037 4.340 -0.047 0.000 0.210 383 L C 2.504 179.187 176.870 -0.313 0.000 1.076 383 L CA 1.284 55.900 54.840 -0.375 0.000 0.749 383 L CB -0.770 41.125 42.059 -0.274 0.000 0.893 383 L HN 0.186 nan 8.230 nan 0.000 0.432 384 L N -0.695 120.396 121.223 -0.220 0.000 2.056 384 L HA -0.204 4.107 4.340 -0.047 0.000 0.207 384 L C 2.443 179.159 176.870 -0.256 0.000 1.078 384 L CA 1.266 56.001 54.840 -0.175 0.000 0.749 384 L CB -0.559 41.457 42.059 -0.071 0.000 0.901 384 L HN 0.266 nan 8.230 nan 0.000 0.433 385 E N 0.251 120.311 120.200 -0.234 0.000 2.209 385 E HA -0.193 4.129 4.350 -0.047 0.000 0.196 385 E C 2.109 178.533 176.600 -0.293 0.000 0.993 385 E CA 0.948 57.227 56.400 -0.202 0.000 0.819 385 E CB -0.079 29.567 29.700 -0.091 0.000 0.745 385 E HN 0.504 nan 8.360 nan 0.000 0.477 386 L N -0.673 120.285 121.223 -0.441 0.000 2.558 386 L HA 0.136 4.448 4.340 -0.047 0.000 0.225 386 L C 1.329 177.975 176.870 -0.374 0.000 1.128 386 L CA 0.336 54.928 54.840 -0.414 0.000 0.868 386 L CB 0.017 41.756 42.059 -0.534 0.000 1.006 386 L HN 0.272 nan 8.230 nan 0.000 0.454 387 G N -0.354 108.084 108.800 -0.605 0.000 2.137 387 G HA2 -0.244 3.688 3.960 -0.047 0.000 0.237 387 G HA3 -0.244 3.688 3.960 -0.047 0.000 0.237 387 G C 0.148 174.585 174.900 -0.771 0.000 1.002 387 G CA -0.001 44.422 45.100 -1.128 0.000 0.702 387 G HN 0.336 nan 8.290 nan 0.000 0.515 388 C N 0.031 119.097 119.300 -0.389 0.000 2.335 388 C HA 0.689 5.121 4.460 -0.047 0.000 0.363 388 C C 0.582 175.594 174.990 0.037 0.000 1.198 388 C CA -0.725 58.259 59.018 -0.056 0.000 2.279 388 C CB 1.372 29.189 27.740 0.128 0.000 2.334 388 C HN 0.528 nan 8.230 nan 0.000 0.559 389 E N 1.618 121.910 120.200 0.153 0.000 2.102 389 E HA 0.219 4.541 4.350 -0.047 0.000 0.263 389 E C -2.463 174.237 176.600 0.167 0.000 0.894 389 E CA -1.405 55.079 56.400 0.141 0.000 0.746 389 E CB 1.017 30.770 29.700 0.089 0.000 1.129 389 E HN 0.393 nan 8.360 nan 0.000 0.416 390 P HA 0.005 nan 4.420 nan 0.000 0.237 390 P C 0.749 178.104 177.300 0.093 0.000 1.788 390 P CA 0.072 63.251 63.100 0.132 0.000 1.061 390 P CB 0.206 31.948 31.700 0.068 0.000 1.967 391 V N 0.543 120.474 119.914 0.029 0.000 2.332 391 V HA -0.172 3.920 4.120 -0.047 0.000 0.248 391 V C 0.887 176.946 176.094 -0.059 0.000 1.055 391 V CA 1.709 63.941 62.300 -0.113 0.000 1.038 391 V CB -0.861 30.778 31.823 -0.307 0.000 0.651 391 V HN 0.507 nan 8.190 nan 0.000 0.450 392 H N -0.864 118.342 119.070 0.228 0.000 2.727 392 H HA 0.544 5.072 4.556 -0.046 0.000 0.330 392 H C -0.695 174.830 175.328 0.329 0.000 0.986 392 H CA -0.782 55.453 56.048 0.311 0.000 1.251 392 H CB 1.167 31.066 29.762 0.228 0.000 1.493 392 H HN 0.196 nan 8.280 nan 0.000 0.515 393 I N 4.592 125.454 120.570 0.487 0.000 2.382 393 I HA 0.232 4.374 4.170 -0.047 0.000 0.285 393 I C -0.457 175.962 176.117 0.504 0.000 1.007 393 I CA -0.398 61.146 61.300 0.407 0.000 1.142 393 I CB 1.849 40.011 38.000 0.271 0.000 1.289 393 I HN 0.222 nan 8.210 nan 0.000 0.453 394 L N 7.060 128.566 121.223 0.472 0.000 2.362 394 L HA 0.677 4.989 4.340 -0.047 0.000 0.275 394 L C -1.213 175.878 176.870 0.368 0.000 0.998 394 L CA -0.224 54.863 54.840 0.413 0.000 0.820 394 L CB 1.856 44.077 42.059 0.271 0.000 1.270 394 L HN 0.758 nan 8.230 nan 0.000 0.415 395 C N 3.748 123.214 119.300 0.277 0.000 2.654 395 C HA 0.313 4.744 4.460 -0.047 0.000 0.315 395 C C 1.230 176.296 174.990 0.126 0.000 1.054 395 C CA -0.474 58.617 59.018 0.123 0.000 1.419 395 C CB -0.136 27.469 27.740 -0.226 0.000 1.889 395 C HN 1.111 nan 8.230 nan 0.000 0.447 396 H N 3.613 122.720 119.070 0.063 0.000 2.352 396 H HA -0.113 4.455 4.556 0.021 0.000 0.299 396 H C 1.520 176.849 175.328 0.002 0.000 1.097 396 H CA 2.090 58.163 56.048 0.041 0.000 1.311 396 H CB 0.473 30.259 29.762 0.040 0.000 1.377 396 H HN 0.810 nan 8.280 nan 0.000 0.504 397 N N 0.568 119.310 118.700 0.070 0.000 2.322 397 N HA 0.072 4.784 4.740 -0.047 0.000 0.216 397 N C 0.302 175.735 175.510 -0.129 0.000 1.144 397 N CA 0.377 53.394 53.050 -0.056 0.000 0.830 397 N CB -0.094 38.325 38.487 -0.114 0.000 1.034 397 N HN 0.211 nan 8.380 nan 0.000 0.484 398 G N 0.480 109.187 108.800 -0.155 0.000 2.537 398 G HA2 0.354 4.286 3.960 -0.047 0.000 0.273 398 G HA3 0.354 4.286 3.960 -0.047 0.000 0.273 398 G C -0.052 174.828 174.900 -0.033 0.000 1.189 398 G CA -0.548 44.375 45.100 -0.295 0.000 0.881 398 G HN 0.538 nan 8.290 nan 0.000 0.535 399 N N -1.268 117.456 118.700 0.040 0.000 2.531 399 N HA 0.286 4.998 4.740 -0.047 0.000 0.290 399 N C 0.829 176.448 175.510 0.181 0.000 1.257 399 N CA -0.980 52.144 53.050 0.125 0.000 0.863 399 N CB 1.557 40.131 38.487 0.145 0.000 1.320 399 N HN 0.355 nan 8.380 nan 0.000 0.538 400 K N -0.061 120.426 120.400 0.144 0.000 2.032 400 K HA -0.100 4.192 4.320 -0.047 0.000 0.209 400 K C 1.644 178.308 176.600 0.107 0.000 1.048 400 K CA 1.527 57.885 56.287 0.118 0.000 0.927 400 K CB -0.172 32.388 32.500 0.098 0.000 0.712 400 K HN 0.459 nan 8.250 nan 0.000 0.441 401 R N -0.511 120.083 120.500 0.156 0.000 2.092 401 R HA -0.155 4.156 4.340 -0.047 0.000 0.231 401 R C 2.021 178.332 176.300 0.018 0.000 1.119 401 R CA 1.490 57.703 56.100 0.187 0.000 0.970 401 R CB -0.346 30.180 30.300 0.376 0.000 0.864 401 R HN 0.372 nan 8.270 nan 0.000 0.440 402 W N 2.426 123.461 121.300 -0.443 0.000 2.355 402 W HA -0.203 4.439 4.660 -0.031 0.000 0.309 402 W C 2.126 178.370 176.519 -0.458 0.000 1.206 402 W CA 1.525 58.261 57.345 -1.014 0.000 1.284 402 W CB -0.110 28.788 29.460 -0.936 0.000 1.145 402 W HN -0.083 nan 8.180 nan 0.000 0.502 403 K N 0.728 121.048 120.400 -0.133 0.000 2.074 403 K HA -0.250 4.041 4.320 -0.047 0.000 0.209 403 K C 2.165 178.592 176.600 -0.289 0.000 1.048 403 K CA 1.901 58.050 56.287 -0.230 0.000 0.926 403 K CB -0.318 32.197 32.500 0.026 0.000 0.713 403 K HN -0.042 nan 8.250 nan 0.000 0.444 404 K N 0.288 120.590 120.400 -0.164 0.000 2.032 404 K HA -0.156 4.136 4.320 -0.047 0.000 0.209 404 K C 2.235 178.745 176.600 -0.150 0.000 1.048 404 K CA 1.431 57.653 56.287 -0.110 0.000 0.927 404 K CB -0.458 32.029 32.500 -0.021 0.000 0.712 404 K HN 0.316 nan 8.250 nan 0.000 0.441 405 A N 1.182 123.882 122.820 -0.200 0.000 1.883 405 A HA -0.147 4.145 4.320 -0.047 0.000 0.217 405 A C 2.525 179.966 177.584 -0.238 0.000 1.186 405 A CA 1.920 53.864 52.037 -0.154 0.000 0.624 405 A CB -0.759 18.181 19.000 -0.101 0.000 0.822 405 A HN 0.090 nan 8.150 nan 0.000 0.444 406 V N 0.523 120.138 119.914 -0.498 0.000 2.358 406 V HA -0.213 3.878 4.120 -0.047 0.000 0.246 406 V C 2.105 178.051 176.094 -0.247 0.000 1.047 406 V CA 2.166 64.205 62.300 -0.435 0.000 1.035 406 V CB -0.852 30.491 31.823 -0.800 0.000 0.658 406 V HN 0.476 nan 8.190 nan 0.000 0.452 407 D N 0.500 120.761 120.400 -0.231 0.000 2.178 407 D HA -0.120 4.491 4.640 -0.047 0.000 0.201 407 D C 2.182 178.431 176.300 -0.085 0.000 0.980 407 D CA 1.595 55.512 54.000 -0.138 0.000 0.842 407 D CB -0.173 40.554 40.800 -0.122 0.000 0.948 407 D HN 0.461 nan 8.370 nan 0.000 0.472 408 A N 0.442 123.218 122.820 -0.074 0.000 1.929 408 A HA -0.068 4.224 4.320 -0.047 0.000 0.216 408 A C 2.344 179.923 177.584 -0.009 0.000 1.176 408 A CA 0.548 52.566 52.037 -0.030 0.000 0.628 408 A CB -0.536 18.456 19.000 -0.013 0.000 0.816 408 A HN 0.170 nan 8.150 nan 0.000 0.444 409 I N -0.276 120.289 120.570 -0.008 0.000 2.226 409 I HA -0.269 3.873 4.170 -0.047 0.000 0.245 409 I C 2.320 178.442 176.117 0.007 0.000 1.100 409 I CA 1.131 62.450 61.300 0.033 0.000 1.374 409 I CB -0.288 37.750 38.000 0.063 0.000 1.057 409 I HN 0.290 nan 8.210 nan 0.000 0.413 410 L N 0.320 121.528 121.223 -0.024 0.000 2.093 410 L HA -0.161 4.151 4.340 -0.047 0.000 0.208 410 L C 2.796 179.658 176.870 -0.013 0.000 1.085 410 L CA 1.210 56.037 54.840 -0.020 0.000 0.755 410 L CB -0.655 41.380 42.059 -0.041 0.000 0.904 410 L HN 0.221 nan 8.230 nan 0.000 0.435 411 A N 0.020 122.829 122.820 -0.019 0.000 1.969 411 A HA -0.057 4.235 4.320 -0.047 0.000 0.218 411 A C 2.226 179.807 177.584 -0.005 0.000 1.169 411 A CA 1.374 53.402 52.037 -0.016 0.000 0.635 411 A CB -0.543 18.446 19.000 -0.018 0.000 0.810 411 A HN 0.364 nan 8.150 nan 0.000 0.445 412 A N -0.961 121.864 122.820 0.009 0.000 2.265 412 A HA 0.439 4.731 4.320 -0.047 0.000 0.213 412 A C 0.831 178.430 177.584 0.025 0.000 1.255 412 A CA 0.830 52.879 52.037 0.020 0.000 0.862 412 A CB -0.515 18.506 19.000 0.035 0.000 0.852 412 A HN 0.474 nan 8.150 nan 0.000 0.484 413 S N -0.732 114.980 115.700 0.021 0.000 2.548 413 S HA 0.530 4.972 4.470 -0.047 0.000 0.276 413 S C -2.264 172.330 174.600 -0.010 0.000 1.129 413 S CA -1.087 57.139 58.200 0.043 0.000 0.931 413 S CB 1.647 64.901 63.200 0.092 0.000 1.068 413 S HN 0.044 nan 8.310 nan 0.000 0.480 414 P HA -0.072 nan 4.420 nan 0.000 0.222 414 P C 0.500 177.590 177.300 -0.351 0.000 1.147 414 P CA 1.121 64.073 63.100 -0.246 0.000 0.790 414 P CB -0.119 31.372 31.700 -0.348 0.000 0.780 415 Y N -0.271 120.006 120.300 -0.039 0.000 2.546 415 Y HA 0.240 4.762 4.550 -0.048 0.000 0.287 415 Y C 2.570 178.443 175.900 -0.044 0.000 1.158 415 Y CA 0.817 58.885 58.100 -0.053 0.000 1.307 415 Y CB -0.703 37.717 38.460 -0.066 0.000 1.036 415 Y HN -0.011 nan 8.280 nan 0.000 0.532 416 G N -0.722 108.109 108.800 0.053 0.000 3.088 416 G HA2 -0.039 3.893 3.960 -0.047 0.000 0.217 416 G HA3 -0.039 3.893 3.960 -0.047 0.000 0.217 416 G C 1.480 176.372 174.900 -0.013 0.000 1.159 416 G CA -0.139 44.974 45.100 0.020 0.000 0.760 416 G HN 0.254 nan 8.290 nan 0.000 0.550 417 K N 0.650 121.028 120.400 -0.035 0.000 2.152 417 K HA -0.029 4.262 4.320 -0.047 0.000 0.206 417 K C 1.140 177.720 176.600 -0.034 0.000 1.048 417 K CA 0.912 57.171 56.287 -0.045 0.000 0.933 417 K CB 0.060 32.518 32.500 -0.070 0.000 0.721 417 K HN 0.191 nan 8.250 nan 0.000 0.447 418 N N 0.004 118.688 118.700 -0.026 0.000 2.273 418 N HA 0.109 4.821 4.740 -0.047 0.000 0.231 418 N C -0.867 174.636 175.510 -0.012 0.000 1.134 418 N CA -0.001 53.036 53.050 -0.021 0.000 0.856 418 N CB 1.240 39.711 38.487 -0.026 0.000 1.068 418 N HN 0.028 nan 8.380 nan 0.000 0.510 419 A N 0.527 123.344 122.820 -0.006 0.000 2.305 419 A HA 0.674 4.965 4.320 -0.047 0.000 0.322 419 A C 0.007 177.591 177.584 0.000 0.000 1.187 419 A CA -0.131 51.913 52.037 0.012 0.000 0.825 419 A CB 0.916 19.925 19.000 0.015 0.000 1.164 419 A HN 0.003 nan 8.150 nan 0.000 0.498 420 T N 1.400 115.973 114.554 0.031 0.000 2.861 420 T HA 0.495 4.817 4.350 -0.047 0.000 0.287 420 T C -0.533 174.062 174.700 -0.174 0.000 1.003 420 T CA -0.408 61.611 62.100 -0.135 0.000 0.977 420 T CB 1.503 70.212 68.868 -0.265 0.000 0.996 420 T HN 0.428 nan 8.240 nan 0.000 0.448 421 V N 3.561 123.324 119.914 -0.253 0.000 2.465 421 V HA 0.401 4.493 4.120 -0.047 0.000 0.279 421 V C -1.118 174.822 176.094 -0.257 0.000 1.045 421 V CA -0.571 61.665 62.300 -0.107 0.000 0.938 421 V CB 0.247 32.009 31.823 -0.102 0.000 0.986 421 V HN 0.793 nan 8.190 nan 0.000 0.467 422 Y N 5.206 125.618 120.300 0.187 0.000 2.341 422 Y HA 0.676 5.196 4.550 -0.050 0.000 0.338 422 Y C 0.297 176.300 175.900 0.171 0.000 0.965 422 Y CA -0.817 57.375 58.100 0.153 0.000 1.108 422 Y CB 1.601 40.144 38.460 0.139 0.000 1.180 422 Y HN 0.596 nan 8.280 nan 0.000 0.458 423 I N -1.025 119.700 120.570 0.257 0.000 2.603 423 I HA 0.879 5.021 4.170 -0.047 0.000 0.300 423 I C 0.858 177.067 176.117 0.153 0.000 1.017 423 I CA -0.842 60.582 61.300 0.207 0.000 1.098 423 I CB 2.049 40.169 38.000 0.200 0.000 1.279 423 I HN 0.741 nan 8.210 nan 0.000 0.437 424 G N 3.051 111.951 108.800 0.167 0.000 2.184 424 G HA2 -0.210 3.722 3.960 -0.047 0.000 0.264 424 G HA3 -0.210 3.722 3.960 -0.047 0.000 0.264 424 G C 0.204 175.101 174.900 -0.005 0.000 0.975 424 G CA 0.010 45.224 45.100 0.190 0.000 0.642 424 G HN 0.648 nan 8.290 nan 0.000 0.536 425 K N 1.145 121.470 120.400 -0.126 0.000 2.095 425 K HA 0.597 4.888 4.320 -0.047 0.000 0.252 425 K C 0.178 176.539 176.600 -0.398 0.000 0.977 425 K CA 0.097 56.228 56.287 -0.259 0.000 0.900 425 K CB 1.630 33.957 32.500 -0.287 0.000 1.060 425 K HN 0.511 nan 8.250 nan 0.000 0.449 426 D N -1.039 119.225 120.400 -0.227 0.000 2.758 426 D HA 0.211 4.823 4.640 -0.047 0.000 0.262 426 D C 1.053 177.210 176.300 -0.239 0.000 1.113 426 D CA -0.745 53.044 54.000 -0.352 0.000 1.114 426 D CB 0.213 40.797 40.800 -0.360 0.000 1.363 426 D HN 0.233 nan 8.370 nan 0.000 0.617 427 L N -0.842 120.235 121.223 -0.243 0.000 2.275 427 L HA 0.027 4.339 4.340 -0.047 0.000 0.215 427 L C 1.818 178.605 176.870 -0.139 0.000 1.119 427 L CA 0.513 55.183 54.840 -0.283 0.000 0.790 427 L CB -0.218 41.664 42.059 -0.294 0.000 0.919 427 L HN 0.460 nan 8.230 nan 0.000 0.443 428 W N 0.640 121.773 121.300 -0.277 0.000 2.476 428 W HA -0.133 4.497 4.660 -0.050 0.000 0.281 428 W C 2.253 178.617 176.519 -0.258 0.000 1.230 428 W CA 1.197 58.398 57.345 -0.240 0.000 1.287 428 W CB -0.068 29.226 29.460 -0.276 0.000 1.108 428 W HN 0.295 nan 8.180 nan 0.000 0.567 429 H N -0.135 118.766 119.070 -0.281 0.000 2.321 429 H HA -0.228 4.296 4.556 -0.053 0.000 0.300 429 H C 2.133 177.245 175.328 -0.358 0.000 1.087 429 H CA 1.988 57.728 56.048 -0.514 0.000 1.319 429 H CB -0.449 28.865 29.762 -0.746 0.000 1.379 429 H HN 0.016 nan 8.280 nan 0.000 0.501 430 L N 1.048 122.134 121.223 -0.229 0.000 2.083 430 L HA -0.154 4.158 4.340 -0.047 0.000 0.209 430 L C 2.424 179.126 176.870 -0.280 0.000 1.083 430 L CA 1.430 56.109 54.840 -0.269 0.000 0.752 430 L CB -0.503 41.378 42.059 -0.297 0.000 0.899 430 L HN 0.117 nan 8.230 nan 0.000 0.433 431 R N -1.073 119.233 120.500 -0.322 0.000 2.113 431 R HA -0.198 4.114 4.340 -0.047 0.000 0.244 431 R C 2.263 178.409 176.300 -0.257 0.000 1.142 431 R CA 1.953 57.837 56.100 -0.361 0.000 0.953 431 R CB -0.316 29.654 30.300 -0.549 0.000 0.860 431 R HN 0.431 nan 8.270 nan 0.000 0.438 432 S N 0.827 116.389 115.700 -0.231 0.000 2.356 432 S HA -0.115 4.326 4.470 -0.047 0.000 0.223 432 S C 1.919 176.483 174.600 -0.060 0.000 1.032 432 S CA 1.234 59.398 58.200 -0.059 0.000 1.005 432 S CB -0.182 63.026 63.200 0.013 0.000 0.867 432 S HN 0.283 nan 8.310 nan 0.000 0.449 433 L N 1.520 122.635 121.223 -0.181 0.000 2.083 433 L HA -0.077 4.235 4.340 -0.047 0.000 0.209 433 L C 2.402 179.096 176.870 -0.292 0.000 1.083 433 L CA 1.037 55.655 54.840 -0.370 0.000 0.752 433 L CB -0.824 40.769 42.059 -0.777 0.000 0.899 433 L HN 0.335 nan 8.230 nan 0.000 0.433 434 V N -4.921 114.852 119.914 -0.235 0.000 3.141 434 V HA -0.118 3.973 4.120 -0.047 0.000 0.265 434 V C 2.024 178.014 176.094 -0.174 0.000 1.126 434 V CA 1.030 63.254 62.300 -0.127 0.000 1.141 434 V CB -0.745 30.973 31.823 -0.175 0.000 0.743 434 V HN 0.149 nan 8.190 nan 0.000 0.492 435 F N 2.429 122.318 119.950 -0.102 0.000 2.220 435 F HA 0.075 4.573 4.527 -0.049 0.000 0.290 435 F C 2.835 178.578 175.800 -0.094 0.000 1.080 435 F CA 1.776 59.703 58.000 -0.123 0.000 1.318 435 F CB -0.931 37.931 39.000 -0.229 0.000 1.063 435 F HN 0.308 nan 8.300 nan 0.000 0.498 436 T N -3.431 111.183 114.554 0.101 0.000 3.023 436 T HA -0.043 4.279 4.350 -0.047 0.000 0.266 436 T C 0.421 175.160 174.700 0.065 0.000 1.093 436 T CA 1.099 63.224 62.100 0.042 0.000 1.129 436 T CB -0.073 68.789 68.868 -0.009 0.000 0.899 436 T HN 0.039 nan 8.240 nan 0.000 0.491 437 D N 0.738 121.203 120.400 0.108 0.000 2.846 437 D HA 0.182 4.794 4.640 -0.047 0.000 0.279 437 D C -0.771 175.652 176.300 0.205 0.000 1.222 437 D CA -0.503 53.591 54.000 0.158 0.000 0.769 437 D CB 0.368 41.312 40.800 0.240 0.000 1.299 437 D HN 0.226 nan 8.370 nan 0.000 0.537 438 K N 2.640 123.112 120.400 0.120 0.000 2.437 438 K HA 0.067 4.358 4.320 -0.047 0.000 0.277 438 K C -2.105 174.511 176.600 0.026 0.000 1.073 438 K CA -0.587 55.746 56.287 0.078 0.000 1.105 438 K CB 0.553 33.104 32.500 0.086 0.000 0.881 438 K HN 0.234 nan 8.250 nan 0.000 0.475 439 P HA 0.154 nan 4.420 nan 0.000 0.297 439 P C -0.353 176.837 177.300 -0.183 0.000 1.307 439 P CA -0.311 62.739 63.100 -0.085 0.000 0.773 439 P CB 0.762 32.447 31.700 -0.026 0.000 1.265 440 D N -1.427 118.791 120.400 -0.303 0.000 2.216 440 D HA 0.127 4.738 4.640 -0.047 0.000 0.208 440 D C 0.211 175.961 176.300 -0.917 0.000 0.960 440 D CA 1.455 55.141 54.000 -0.524 0.000 0.861 440 D CB 0.068 40.633 40.800 -0.391 0.000 0.985 440 D HN 0.275 nan 8.370 nan 0.000 0.493 441 F N -0.665 119.165 119.950 -0.201 0.000 2.645 441 F HA 0.429 4.927 4.527 -0.049 0.000 0.310 441 F C -0.183 175.716 175.800 0.165 0.000 1.102 441 F CA -0.962 57.041 58.000 0.006 0.000 0.952 441 F CB 1.559 40.625 39.000 0.110 0.000 1.326 441 F HN -0.430 nan 8.300 nan 0.000 0.456 442 M N 2.551 122.387 119.600 0.393 0.000 2.472 442 M HA 0.579 5.031 4.480 -0.047 0.000 0.331 442 M C -1.210 175.260 176.300 0.284 0.000 1.170 442 M CA -0.468 55.062 55.300 0.383 0.000 1.009 442 M CB 2.124 34.980 32.600 0.426 0.000 1.672 442 M HN 0.364 nan 8.290 nan 0.000 0.453 443 I N 1.905 122.557 120.570 0.137 0.000 2.382 443 I HA 0.739 4.880 4.170 -0.047 0.000 0.286 443 I C 0.202 176.045 176.117 -0.457 0.000 1.002 443 I CA -0.241 61.023 61.300 -0.060 0.000 1.135 443 I CB 1.551 39.521 38.000 -0.051 0.000 1.288 443 I HN 0.869 nan 8.210 nan 0.000 0.448 444 G N 4.606 113.022 108.800 -0.640 0.000 2.561 444 G HA2 0.260 4.192 3.960 -0.047 0.000 0.310 444 G HA3 0.260 4.192 3.960 -0.047 0.000 0.310 444 G C -1.577 172.966 174.900 -0.596 0.000 1.292 444 G CA -0.654 43.647 45.100 -1.331 0.000 0.811 444 G HN 0.554 nan 8.290 nan 0.000 0.482 445 N N -1.071 117.369 118.700 -0.433 0.000 2.476 445 N HA 0.351 5.063 4.740 -0.047 0.000 0.287 445 N C 1.142 176.614 175.510 -0.063 0.000 1.262 445 N CA 0.228 53.172 53.050 -0.177 0.000 0.980 445 N CB 0.775 39.170 38.487 -0.153 0.000 1.163 445 N HN 0.232 nan 8.380 nan 0.000 0.592 446 S N -1.341 114.199 115.700 -0.267 0.000 2.442 446 S HA -0.084 4.357 4.470 -0.047 0.000 0.236 446 S C 1.171 175.694 174.600 -0.128 0.000 1.007 446 S CA 0.665 58.723 58.200 -0.237 0.000 0.965 446 S CB -0.717 62.275 63.200 -0.347 0.000 0.773 446 S HN 0.498 nan 8.310 nan 0.000 0.504 447 Y N 1.756 122.144 120.300 0.147 0.000 2.333 447 Y HA -0.006 4.523 4.550 -0.035 0.000 0.290 447 Y C 2.585 178.663 175.900 0.296 0.000 1.144 447 Y CA 0.230 58.499 58.100 0.283 0.000 1.228 447 Y CB -1.237 37.379 38.460 0.259 0.000 0.985 447 Y HN 0.330 nan 8.280 nan 0.000 0.542 448 G N 0.742 109.865 108.800 0.538 0.000 2.501 448 G HA2 -0.285 3.647 3.960 -0.047 0.000 0.220 448 G HA3 -0.285 3.647 3.960 -0.047 0.000 0.220 448 G C 1.688 176.726 174.900 0.230 0.000 1.114 448 G CA 1.023 46.438 45.100 0.526 0.000 0.757 448 G HN 0.560 nan 8.290 nan 0.000 0.559 449 K N -0.515 119.887 120.400 0.003 0.000 2.148 449 K HA 0.003 4.295 4.320 -0.047 0.000 0.204 449 K C 1.824 178.315 176.600 -0.182 0.000 1.050 449 K CA 0.985 57.163 56.287 -0.182 0.000 0.942 449 K CB -0.429 31.821 32.500 -0.416 0.000 0.724 449 K HN 0.259 nan 8.250 nan 0.000 0.446 450 F N 1.928 121.969 119.950 0.150 0.000 2.325 450 F HA 0.092 4.590 4.527 -0.049 0.000 0.299 450 F C 2.111 177.982 175.800 0.119 0.000 1.090 450 F CA 0.394 58.476 58.000 0.136 0.000 1.392 450 F CB -0.300 38.795 39.000 0.159 0.000 1.053 450 F HN -0.099 nan 8.300 nan 0.000 0.521 451 I N -0.333 120.378 120.570 0.235 0.000 2.252 451 I HA -0.294 3.848 4.170 -0.047 0.000 0.245 451 I C 2.559 178.705 176.117 0.049 0.000 1.102 451 I CA 1.337 62.690 61.300 0.089 0.000 1.385 451 I CB -0.615 37.396 38.000 0.019 0.000 1.064 451 I HN 0.188 nan 8.210 nan 0.000 0.414 452 Q N 1.245 121.088 119.800 0.072 0.000 2.135 452 Q HA -0.257 4.054 4.340 -0.047 0.000 0.204 452 Q C 2.478 178.524 176.000 0.078 0.000 0.981 452 Q CA 1.485 57.318 55.803 0.049 0.000 0.856 452 Q CB -0.097 28.671 28.738 0.050 0.000 0.902 452 Q HN 0.293 nan 8.270 nan 0.000 0.425 453 R N 0.451 121.017 120.500 0.110 0.000 2.073 453 R HA -0.167 4.145 4.340 -0.047 0.000 0.234 453 R C 1.222 177.647 176.300 0.208 0.000 1.134 453 R CA 1.991 58.175 56.100 0.140 0.000 0.952 453 R CB -0.353 30.050 30.300 0.170 0.000 0.850 453 R HN 0.367 nan 8.270 nan 0.000 0.433 454 D N -0.067 120.495 120.400 0.269 0.000 2.117 454 D HA -0.122 4.490 4.640 -0.047 0.000 0.197 454 D C 1.918 178.565 176.300 0.578 0.000 0.987 454 D CA 2.220 56.502 54.000 0.469 0.000 0.829 454 D CB -0.459 40.618 40.800 0.462 0.000 0.961 454 D HN 0.479 nan 8.370 nan 0.000 0.460 455 T N -0.194 114.489 114.554 0.215 0.000 2.746 455 T HA -0.157 4.165 4.350 -0.047 0.000 0.267 455 T C 2.059 176.956 174.700 0.327 0.000 1.039 455 T CA 0.745 62.943 62.100 0.162 0.000 1.142 455 T CB -0.607 68.171 68.868 -0.150 0.000 0.866 455 T HN 0.060 nan 8.240 nan 0.000 0.444 456 L N 1.067 122.428 121.223 0.230 0.000 2.083 456 L HA -0.072 4.240 4.340 -0.047 0.000 0.209 456 L C 2.496 179.515 176.870 0.248 0.000 1.083 456 L CA 1.859 56.819 54.840 0.200 0.000 0.752 456 L CB -1.065 41.071 42.059 0.128 0.000 0.899 456 L HN 0.487 nan 8.230 nan 0.000 0.433 457 H N -0.478 118.680 119.070 0.147 0.000 2.421 457 H HA -0.204 4.324 4.556 -0.047 0.000 0.298 457 H C 2.171 177.537 175.328 0.063 0.000 1.087 457 H CA 1.664 57.701 56.048 -0.018 0.000 1.330 457 H CB 0.357 29.943 29.762 -0.292 0.000 1.388 457 H HN 0.400 nan 8.280 nan 0.000 0.526 458 K N 0.089 120.709 120.400 0.367 0.000 2.097 458 K HA 0.007 4.298 4.320 -0.047 0.000 0.205 458 K C 0.255 177.077 176.600 0.371 0.000 1.050 458 K CA 0.983 57.481 56.287 0.352 0.000 0.938 458 K CB 0.260 32.951 32.500 0.319 0.000 0.718 458 K HN 0.413 nan 8.250 nan 0.000 0.442 459 G N -0.231 108.857 108.800 0.480 0.000 2.358 459 G HA2 -0.002 3.930 3.960 -0.047 0.000 0.301 459 G HA3 -0.002 3.930 3.960 -0.047 0.000 0.301 459 G C -0.759 174.268 174.900 0.211 0.000 1.539 459 G CA -0.372 44.949 45.100 0.368 0.000 0.893 459 G HN -0.040 nan 8.290 nan 0.000 0.636 460 K N 0.228 120.660 120.400 0.053 0.000 2.152 460 K HA -0.065 4.227 4.320 -0.047 0.000 0.206 460 K C 1.963 178.494 176.600 -0.115 0.000 1.048 460 K CA 2.576 58.856 56.287 -0.011 0.000 0.933 460 K CB -0.128 32.357 32.500 -0.025 0.000 0.721 460 K HN 0.533 nan 8.250 nan 0.000 0.447 461 E N -0.830 119.191 120.200 -0.299 0.000 2.338 461 E HA -0.095 4.226 4.350 -0.047 0.000 0.197 461 E C 0.961 177.224 176.600 -0.562 0.000 1.007 461 E CA 1.037 57.131 56.400 -0.510 0.000 0.849 461 E CB -0.187 29.025 29.700 -0.813 0.000 0.774 461 E HN 0.376 nan 8.360 nan 0.000 0.506 462 F N 0.529 120.494 119.950 0.025 0.000 2.695 462 F HA 0.211 4.710 4.527 -0.047 0.000 0.303 462 F C 0.813 176.608 175.800 -0.008 0.000 1.091 462 F CA -0.491 57.530 58.000 0.036 0.000 1.300 462 F CB 0.031 39.111 39.000 0.133 0.000 1.071 462 F HN -0.121 nan 8.300 nan 0.000 0.578 463 E N 1.718 121.973 120.200 0.091 0.000 2.376 463 E HA 0.213 4.535 4.350 -0.047 0.000 0.266 463 E C -0.840 175.718 176.600 -0.069 0.000 1.009 463 E CA -0.083 56.334 56.400 0.029 0.000 0.902 463 E CB 0.865 30.574 29.700 0.016 0.000 0.972 463 E HN -0.082 nan 8.360 nan 0.000 0.439 464 V N 7.678 127.542 119.914 -0.083 0.000 2.313 464 V HA 0.264 4.356 4.120 -0.047 0.000 0.278 464 V C -2.212 173.837 176.094 -0.075 0.000 1.017 464 V CA -1.941 60.276 62.300 -0.138 0.000 0.823 464 V CB 1.140 32.899 31.823 -0.106 0.000 1.010 464 V HN 0.739 nan 8.190 nan 0.000 0.443 465 P HA 0.152 nan 4.420 nan 0.000 0.268 465 P C -0.577 176.854 177.300 0.218 0.000 1.205 465 P CA -0.303 62.848 63.100 0.084 0.000 0.771 465 P CB 0.669 32.471 31.700 0.170 0.000 0.858 466 L N 4.760 126.090 121.223 0.179 0.000 2.312 466 L HA 0.408 4.720 4.340 -0.047 0.000 0.281 466 L C -0.702 176.259 176.870 0.152 0.000 1.070 466 L CA -0.070 54.875 54.840 0.176 0.000 0.805 466 L CB 0.161 42.294 42.059 0.123 0.000 1.174 466 L HN 0.254 nan 8.230 nan 0.000 0.434 467 I N 5.450 126.097 120.570 0.129 0.000 2.355 467 I HA 0.390 4.532 4.170 -0.047 0.000 0.288 467 I C -0.059 176.058 176.117 -0.001 0.000 0.999 467 I CA -0.633 60.701 61.300 0.056 0.000 1.163 467 I CB 1.043 39.069 38.000 0.043 0.000 1.316 467 I HN 0.519 nan 8.210 nan 0.000 0.454 468 R N 7.477 127.972 120.500 -0.009 0.000 2.248 468 R HA 0.568 4.880 4.340 -0.047 0.000 0.337 468 R C -0.882 175.422 176.300 0.006 0.000 1.085 468 R CA 0.009 56.089 56.100 -0.032 0.000 0.934 468 R CB 0.338 30.621 30.300 -0.028 0.000 1.034 468 R HN 0.550 nan 8.270 nan 0.000 0.465 469 I N 2.081 122.652 120.570 0.002 0.000 2.534 469 I HA 0.538 4.680 4.170 -0.047 0.000 0.286 469 I C 0.388 176.527 176.117 0.038 0.000 1.094 469 I CA -0.540 60.835 61.300 0.125 0.000 1.055 469 I CB 2.146 40.255 38.000 0.182 0.000 1.225 469 I HN 0.830 nan 8.210 nan 0.000 0.435 470 G N 5.135 113.912 108.800 -0.039 0.000 2.302 470 G HA2 0.206 4.138 3.960 -0.047 0.000 0.264 470 G HA3 0.206 4.138 3.960 -0.047 0.000 0.264 470 G C -2.205 172.537 174.900 -0.264 0.000 1.335 470 G CA -0.689 44.178 45.100 -0.389 0.000 0.982 470 G HN 0.441 nan 8.290 nan 0.000 0.473 471 F N 2.230 121.926 119.950 -0.424 0.000 2.574 471 F HA 0.749 5.241 4.527 -0.059 0.000 0.313 471 F C -2.363 173.200 175.800 -0.395 0.000 1.130 471 F CA -1.905 55.792 58.000 -0.504 0.000 0.936 471 F CB 2.710 41.459 39.000 -0.418 0.000 1.219 471 F HN 0.457 nan 8.300 nan 0.000 0.445 472 P HA 0.361 nan 4.420 nan 0.000 0.286 472 P C -1.117 175.550 177.300 -1.055 0.000 1.261 472 P CA -0.363 61.670 63.100 -1.778 0.000 0.821 472 P CB 1.983 32.089 31.700 -2.656 0.000 1.013 473 I N 3.785 124.049 120.570 -0.511 0.000 2.328 473 I HA 0.184 4.325 4.170 -0.047 0.000 0.287 473 I C 0.369 176.365 176.117 -0.202 0.000 1.012 473 I CA -0.403 60.716 61.300 -0.303 0.000 1.195 473 I CB 0.335 38.275 38.000 -0.101 0.000 1.350 473 I HN 0.258 nan 8.210 nan 0.000 0.464 474 F N 3.179 122.992 119.950 -0.228 0.000 2.724 474 F HA 0.093 4.588 4.527 -0.053 0.000 0.306 474 F C 1.570 177.287 175.800 -0.139 0.000 1.100 474 F CA -0.206 57.669 58.000 -0.209 0.000 1.255 474 F CB 0.004 38.862 39.000 -0.237 0.000 1.072 474 F HN 0.454 nan 8.300 nan 0.000 0.589 475 D N -0.994 119.444 120.400 0.063 0.000 2.395 475 D HA 0.112 4.724 4.640 -0.047 0.000 0.213 475 D C 0.540 176.878 176.300 0.064 0.000 1.110 475 D CA 0.217 54.247 54.000 0.050 0.000 0.835 475 D CB 0.332 41.130 40.800 -0.003 0.000 0.965 475 D HN -0.078 nan 8.370 nan 0.000 0.505 476 R N 0.071 120.611 120.500 0.066 0.000 2.807 476 R HA 0.409 4.721 4.340 -0.047 0.000 0.276 476 R C -0.534 175.845 176.300 0.131 0.000 0.979 476 R CA -0.587 55.568 56.100 0.092 0.000 0.928 476 R CB 1.229 31.549 30.300 0.034 0.000 1.191 476 R HN 0.233 nan 8.270 nan 0.000 0.471 477 H N 2.035 121.039 119.070 -0.109 0.000 2.458 477 H HA 0.215 4.743 4.556 -0.046 0.000 0.330 477 H C -0.002 175.171 175.328 -0.259 0.000 1.111 477 H CA -0.409 55.468 56.048 -0.285 0.000 1.245 477 H CB 1.067 30.636 29.762 -0.322 0.000 1.456 477 H HN 0.629 nan 8.280 nan 0.000 0.488 478 H N 1.242 120.413 119.070 0.167 0.000 3.211 478 H HA -0.178 4.350 4.556 -0.046 0.000 0.240 478 H C 1.268 176.531 175.328 -0.109 0.000 1.148 478 H CA 0.607 56.675 56.048 0.033 0.000 1.160 478 H CB -1.245 28.530 29.762 0.022 0.000 1.232 478 H HN 0.659 nan 8.280 nan 0.000 0.321 479 L N 1.287 122.535 121.223 0.043 0.000 2.465 479 L HA -0.102 4.210 4.340 -0.047 0.000 0.224 479 L C 2.706 179.652 176.870 0.128 0.000 1.145 479 L CA 1.271 56.156 54.840 0.076 0.000 0.834 479 L CB -0.463 41.654 42.059 0.097 0.000 0.944 479 L HN 0.501 nan 8.230 nan 0.000 0.451 480 H N 0.185 119.244 119.070 -0.017 0.000 2.545 480 H HA -0.094 4.434 4.556 -0.047 0.000 0.282 480 H C 1.602 177.080 175.328 0.250 0.000 1.020 480 H CA 0.524 56.548 56.048 -0.040 0.000 1.243 480 H CB -0.286 29.244 29.762 -0.386 0.000 1.377 480 H HN 0.379 nan 8.280 nan 0.000 0.581 481 R N 1.081 121.406 120.500 -0.292 0.000 2.307 481 R HA 0.098 4.410 4.340 -0.047 0.000 0.199 481 R C 0.692 177.024 176.300 0.054 0.000 1.000 481 R CA 0.122 56.163 56.100 -0.097 0.000 1.023 481 R CB 0.274 30.475 30.300 -0.164 0.000 0.908 481 R HN 0.135 nan 8.270 nan 0.000 0.473 482 S N 0.386 116.153 115.700 0.113 0.000 2.617 482 S HA 0.113 4.555 4.470 -0.047 0.000 0.255 482 S C 0.383 174.914 174.600 -0.116 0.000 1.318 482 S CA 0.027 58.217 58.200 -0.018 0.000 0.978 482 S CB 1.056 64.199 63.200 -0.095 0.000 0.961 482 S HN 0.054 nan 8.310 nan 0.000 0.582 483 T N 0.800 115.206 114.554 -0.246 0.000 2.861 483 T HA 0.523 4.845 4.350 -0.047 0.000 0.287 483 T C 0.750 175.232 174.700 -0.363 0.000 1.003 483 T CA -0.689 61.258 62.100 -0.255 0.000 0.977 483 T CB 1.645 70.422 68.868 -0.151 0.000 0.996 483 T HN 0.736 nan 8.240 nan 0.000 0.448 484 T N -0.190 114.151 114.554 -0.355 0.000 3.004 484 T HA 0.398 4.720 4.350 -0.047 0.000 0.266 484 T C 0.512 175.079 174.700 -0.221 0.000 0.986 484 T CA -0.215 61.721 62.100 -0.272 0.000 0.902 484 T CB 0.017 68.764 68.868 -0.201 0.000 1.118 484 T HN 0.337 nan 8.240 nan 0.000 0.522 485 L N 1.603 122.693 121.223 -0.222 0.000 2.416 485 L HA 0.656 4.968 4.340 -0.047 0.000 0.262 485 L C 1.304 178.000 176.870 -0.289 0.000 1.093 485 L CA -0.060 54.631 54.840 -0.249 0.000 0.801 485 L CB 0.600 42.502 42.059 -0.262 0.000 1.191 485 L HN 0.574 nan 8.230 nan 0.000 0.459 486 G N 0.035 108.620 108.800 -0.358 0.000 2.804 486 G HA2 -0.320 3.611 3.960 -0.047 0.000 0.230 486 G HA3 -0.320 3.611 3.960 -0.047 0.000 0.230 486 G C -0.066 174.609 174.900 -0.375 0.000 1.386 486 G CA 0.322 45.163 45.100 -0.433 0.000 0.875 486 G HN 0.578 nan 8.290 nan 0.000 0.557 487 Y N 0.072 120.288 120.300 -0.141 0.000 2.242 487 Y HA 0.001 4.524 4.550 -0.046 0.000 0.291 487 Y C 2.803 178.618 175.900 -0.142 0.000 1.137 487 Y CA 1.902 59.919 58.100 -0.138 0.000 1.181 487 Y CB -0.490 37.925 38.460 -0.075 0.000 0.989 487 Y HN 0.806 nan 8.280 nan 0.000 0.527 488 E N -0.014 120.195 120.200 0.014 0.000 2.038 488 E HA -0.188 4.134 4.350 -0.047 0.000 0.195 488 E C 2.561 179.103 176.600 -0.096 0.000 1.000 488 E CA 1.416 57.796 56.400 -0.033 0.000 0.803 488 E CB -0.576 29.098 29.700 -0.044 0.000 0.750 488 E HN 0.478 nan 8.360 nan 0.000 0.448 489 G N 0.212 108.914 108.800 -0.163 0.000 2.422 489 G HA2 -0.187 3.745 3.960 -0.047 0.000 0.218 489 G HA3 -0.187 3.745 3.960 -0.047 0.000 0.218 489 G C 1.619 176.366 174.900 -0.255 0.000 1.140 489 G CA 0.761 45.735 45.100 -0.210 0.000 0.775 489 G HN 0.418 nan 8.290 nan 0.000 0.545 490 A N 0.693 123.302 122.820 -0.352 0.000 1.902 490 A HA 0.044 4.335 4.320 -0.047 0.000 0.217 490 A C 2.429 179.908 177.584 -0.175 0.000 1.181 490 A CA 1.692 53.363 52.037 -0.611 0.000 0.623 490 A CB -0.338 18.230 19.000 -0.721 0.000 0.818 490 A HN 0.380 nan 8.150 nan 0.000 0.443 491 M N -0.987 118.572 119.600 -0.068 0.000 2.132 491 M HA -0.208 4.244 4.480 -0.047 0.000 0.263 491 M C 2.450 178.752 176.300 0.004 0.000 1.065 491 M CA 1.568 56.875 55.300 0.012 0.000 1.122 491 M CB -0.365 32.237 32.600 0.004 0.000 1.365 491 M HN 0.495 nan 8.290 nan 0.000 0.411 492 Q N 0.063 119.838 119.800 -0.042 0.000 2.079 492 Q HA -0.137 4.174 4.340 -0.047 0.000 0.200 492 Q C 2.087 178.069 176.000 -0.030 0.000 0.974 492 Q CA 1.041 56.815 55.803 -0.049 0.000 0.840 492 Q CB -0.017 28.666 28.738 -0.091 0.000 0.898 492 Q HN 0.463 nan 8.270 nan 0.000 0.430 493 I N 0.952 121.515 120.570 -0.011 0.000 2.142 493 I HA -0.271 3.871 4.170 -0.047 0.000 0.240 493 I C 2.430 178.594 176.117 0.079 0.000 1.078 493 I CA 1.172 62.497 61.300 0.043 0.000 1.343 493 I CB -1.211 36.877 38.000 0.148 0.000 1.046 493 I HN 0.285 nan 8.210 nan 0.000 0.405 494 L N 0.510 121.849 121.223 0.193 0.000 2.012 494 L HA -0.263 4.049 4.340 -0.047 0.000 0.210 494 L C 2.601 179.477 176.870 0.008 0.000 1.073 494 L CA 1.903 56.794 54.840 0.085 0.000 0.748 494 L CB -0.413 41.740 42.059 0.156 0.000 0.891 494 L HN 0.229 nan 8.230 nan 0.000 0.431 495 T N -1.034 113.526 114.554 0.009 0.000 2.708 495 T HA -0.187 4.135 4.350 -0.047 0.000 0.266 495 T C 1.730 176.401 174.700 -0.049 0.000 1.037 495 T CA 1.948 64.036 62.100 -0.020 0.000 1.146 495 T CB -0.464 68.394 68.868 -0.016 0.000 0.865 495 T HN 0.456 nan 8.240 nan 0.000 0.435 496 T N 2.500 117.022 114.554 -0.052 0.000 2.708 496 T HA 0.029 4.351 4.350 -0.047 0.000 0.266 496 T C 2.004 176.634 174.700 -0.116 0.000 1.037 496 T CA 0.905 62.960 62.100 -0.075 0.000 1.146 496 T CB -0.479 68.352 68.868 -0.063 0.000 0.865 496 T HN 0.242 nan 8.240 nan 0.000 0.435 497 L N 0.713 121.863 121.223 -0.121 0.000 1.994 497 L HA -0.093 4.219 4.340 -0.047 0.000 0.208 497 L C 2.717 179.493 176.870 -0.158 0.000 1.071 497 L CA 1.100 55.843 54.840 -0.160 0.000 0.745 497 L CB -0.844 41.115 42.059 -0.166 0.000 0.892 497 L HN 0.142 nan 8.230 nan 0.000 0.431 498 V N 0.056 119.911 119.914 -0.100 0.000 2.407 498 V HA -0.287 3.804 4.120 -0.047 0.000 0.248 498 V C 1.911 177.908 176.094 -0.162 0.000 1.055 498 V CA 2.184 64.432 62.300 -0.087 0.000 1.049 498 V CB -0.892 30.913 31.823 -0.030 0.000 0.662 498 V HN 0.509 nan 8.190 nan 0.000 0.455 499 N N -0.218 118.394 118.700 -0.148 0.000 2.354 499 N HA -0.099 4.613 4.740 -0.047 0.000 0.179 499 N C 1.962 177.367 175.510 -0.175 0.000 1.021 499 N CA 1.029 53.984 53.050 -0.157 0.000 0.887 499 N CB -0.064 38.358 38.487 -0.110 0.000 0.974 499 N HN 0.352 nan 8.380 nan 0.000 0.437 500 S N 0.979 116.547 115.700 -0.220 0.000 2.383 500 S HA -0.022 4.420 4.470 -0.047 0.000 0.227 500 S C 1.919 176.340 174.600 -0.298 0.000 1.026 500 S CA 0.710 58.749 58.200 -0.268 0.000 0.981 500 S CB -0.089 62.849 63.200 -0.437 0.000 0.818 500 S HN 0.254 nan 8.310 nan 0.000 0.472 501 I N 1.312 121.654 120.570 -0.379 0.000 2.226 501 I HA -0.157 3.985 4.170 -0.047 0.000 0.245 501 I C 2.000 178.029 176.117 -0.148 0.000 1.100 501 I CA 1.118 62.327 61.300 -0.152 0.000 1.374 501 I CB -0.278 37.660 38.000 -0.104 0.000 1.057 501 I HN 0.225 nan 8.210 nan 0.000 0.413 502 L N 0.040 121.088 121.223 -0.291 0.000 2.156 502 L HA -0.172 4.140 4.340 -0.047 0.000 0.208 502 L C 2.490 179.230 176.870 -0.216 0.000 1.095 502 L CA 0.945 55.555 54.840 -0.383 0.000 0.770 502 L CB -0.401 41.387 42.059 -0.452 0.000 0.914 502 L HN 0.224 nan 8.230 nan 0.000 0.439 503 E N 0.530 120.652 120.200 -0.130 0.000 2.072 503 E HA -0.232 4.090 4.350 -0.047 0.000 0.190 503 E C 2.185 178.777 176.600 -0.012 0.000 0.982 503 E CA 0.989 57.351 56.400 -0.064 0.000 0.803 503 E CB 0.061 29.736 29.700 -0.041 0.000 0.755 503 E HN 0.069 nan 8.360 nan 0.000 0.453 504 R N 0.179 120.706 120.500 0.045 0.000 2.092 504 R HA 0.035 4.347 4.340 -0.047 0.000 0.231 504 R C 2.301 178.614 176.300 0.021 0.000 1.119 504 R CA 1.137 57.287 56.100 0.083 0.000 0.970 504 R CB -0.780 29.661 30.300 0.235 0.000 0.864 504 R HN 0.339 nan 8.270 nan 0.000 0.440 505 L N 0.199 121.407 121.223 -0.025 0.000 2.017 505 L HA -0.209 4.103 4.340 -0.047 0.000 0.208 505 L C 1.318 178.168 176.870 -0.032 0.000 1.073 505 L CA 1.923 56.730 54.840 -0.055 0.000 0.745 505 L CB -0.441 41.520 42.059 -0.163 0.000 0.894 505 L HN 0.265 nan 8.230 nan 0.000 0.432 506 D N -0.418 119.956 120.400 -0.042 0.000 2.144 506 D HA -0.241 4.370 4.640 -0.047 0.000 0.199 506 D C 1.979 178.347 176.300 0.113 0.000 0.984 506 D CA 1.119 55.156 54.000 0.062 0.000 0.834 506 D CB 0.057 40.862 40.800 0.008 0.000 0.955 506 D HN 0.411 nan 8.370 nan 0.000 0.465 507 E N 0.672 120.894 120.200 0.038 0.000 2.051 507 E HA -0.179 4.143 4.350 -0.047 0.000 0.192 507 E C 1.670 178.262 176.600 -0.012 0.000 0.991 507 E CA 0.888 57.296 56.400 0.014 0.000 0.799 507 E CB 0.118 29.823 29.700 0.008 0.000 0.748 507 E HN 0.305 nan 8.360 nan 0.000 0.449 508 E N -0.548 119.643 120.200 -0.014 0.000 2.204 508 E HA -0.109 4.212 4.350 -0.047 0.000 0.194 508 E C 1.430 177.996 176.600 -0.056 0.000 0.989 508 E CA 1.454 57.832 56.400 -0.036 0.000 0.824 508 E CB 0.120 29.800 29.700 -0.034 0.000 0.756 508 E HN 0.319 nan 8.360 nan 0.000 0.477 509 T N -2.020 112.516 114.554 -0.032 0.000 3.223 509 T HA 0.235 4.557 4.350 -0.047 0.000 0.259 509 T C 1.186 175.765 174.700 -0.202 0.000 1.015 509 T CA -0.405 61.648 62.100 -0.078 0.000 0.908 509 T CB 0.300 69.158 68.868 -0.017 0.000 1.054 509 T HN -0.093 nan 8.240 nan 0.000 0.567 510 R N 1.226 121.572 120.500 -0.257 0.000 2.275 510 R HA 0.279 4.591 4.340 -0.047 0.000 0.199 510 R C 1.295 177.411 176.300 -0.307 0.000 0.989 510 R CA 0.114 55.926 56.100 -0.481 0.000 1.016 510 R CB -0.414 29.736 30.300 -0.250 0.000 0.918 510 R HN 0.449 nan 8.270 nan 0.000 0.473 511 G N 1.342 110.028 108.800 -0.189 0.000 2.389 511 G HA2 0.121 4.053 3.960 -0.047 0.000 0.287 511 G HA3 0.121 4.053 3.960 -0.047 0.000 0.287 511 G C -0.340 174.501 174.900 -0.098 0.000 1.126 511 G CA -0.441 44.590 45.100 -0.115 0.000 1.073 511 G HN 0.237 nan 8.290 nan 0.000 0.429 512 M N 2.647 122.198 119.600 -0.082 0.000 2.327 512 M HA 0.063 4.515 4.480 -0.047 0.000 0.353 512 M C 1.217 177.510 176.300 -0.012 0.000 1.539 512 M CA 0.885 56.156 55.300 -0.048 0.000 1.039 512 M CB 0.046 32.622 32.600 -0.039 0.000 1.967 512 M HN 0.827 nan 8.290 nan 0.000 0.459 513 Q N 1.757 121.565 119.800 0.012 0.000 2.406 513 Q HA -0.320 3.992 4.340 -0.047 0.000 0.236 513 Q C -0.244 175.794 176.000 0.063 0.000 0.799 513 Q CA 1.088 56.917 55.803 0.043 0.000 1.286 513 Q CB -1.279 27.476 28.738 0.028 0.000 1.615 513 Q HN 0.966 nan 8.270 nan 0.000 0.621 514 A N -1.575 121.278 122.820 0.055 0.000 2.008 514 A HA 0.175 4.467 4.320 -0.047 0.000 0.201 514 A C 1.446 179.096 177.584 0.110 0.000 1.794 514 A CA 0.937 53.017 52.037 0.072 0.000 0.952 514 A CB 0.087 19.101 19.000 0.023 0.000 1.147 514 A HN 0.607 nan 8.150 nan 0.000 0.589 515 T N -1.862 112.677 114.554 -0.025 0.000 3.004 515 T HA 0.071 4.393 4.350 -0.047 0.000 0.266 515 T C 0.757 175.202 174.700 -0.425 0.000 0.986 515 T CA 0.809 62.780 62.100 -0.214 0.000 0.902 515 T CB 0.058 68.832 68.868 -0.157 0.000 1.118 515 T HN 0.402 nan 8.240 nan 0.000 0.522 516 D N 1.736 122.010 120.400 -0.209 0.000 2.378 516 D HA -0.120 4.492 4.640 -0.047 0.000 0.227 516 D C 1.551 177.805 176.300 -0.077 0.000 1.012 516 D CA 0.061 53.964 54.000 -0.162 0.000 0.905 516 D CB -0.702 40.013 40.800 -0.141 0.000 0.895 516 D HN 0.675 nan 8.370 nan 0.000 0.532 517 Y N 0.208 120.533 120.300 0.042 0.000 2.333 517 Y HA -0.029 4.493 4.550 -0.047 0.000 0.290 517 Y C 1.504 177.444 175.900 0.066 0.000 1.144 517 Y CA 1.095 59.223 58.100 0.046 0.000 1.228 517 Y CB -1.181 37.298 38.460 0.030 0.000 0.985 517 Y HN -0.050 nan 8.280 nan 0.000 0.542 518 N N -0.128 118.334 118.700 -0.396 0.000 2.276 518 N HA -0.083 4.629 4.740 -0.047 0.000 0.212 518 N C -0.329 175.162 175.510 -0.032 0.000 1.127 518 N CA -0.042 52.917 53.050 -0.151 0.000 0.834 518 N CB -0.601 37.723 38.487 -0.272 0.000 1.014 518 N HN 0.515 nan 8.380 nan 0.000 0.491 519 H N 0.786 119.785 119.070 -0.117 0.000 2.923 519 H HA 0.085 4.612 4.556 -0.047 0.000 0.251 519 H C -0.857 174.452 175.328 -0.031 0.000 1.741 519 H CA -0.553 55.449 56.048 -0.077 0.000 1.387 519 H CB -0.186 29.531 29.762 -0.075 0.000 1.740 519 H HN 0.213 nan 8.280 nan 0.000 0.544 520 D N 3.124 123.472 120.400 -0.086 0.000 2.389 520 D HA -0.081 4.531 4.640 -0.047 0.000 0.247 520 D C 1.442 177.673 176.300 -0.115 0.000 1.128 520 D CA -0.283 53.684 54.000 -0.055 0.000 0.884 520 D CB 1.717 42.523 40.800 0.010 0.000 1.194 520 D HN 0.452 nan 8.370 nan 0.000 0.441 521 L N 3.295 124.479 121.223 -0.065 0.000 2.083 521 L HA -0.059 4.253 4.340 -0.047 0.000 0.209 521 L C 0.169 177.008 176.870 -0.051 0.000 1.083 521 L CA 1.439 56.240 54.840 -0.066 0.000 0.752 521 L CB 0.342 42.385 42.059 -0.028 0.000 0.899 521 L HN 0.197 nan 8.230 nan 0.000 0.433 522 V N 1.623 121.527 119.914 -0.017 0.000 2.384 522 V HA 0.493 4.585 4.120 -0.047 0.000 0.287 522 V C 0.025 176.148 176.094 0.048 0.000 1.020 522 V CA -0.653 61.651 62.300 0.008 0.000 0.850 522 V CB 1.297 33.131 31.823 0.018 0.000 0.987 522 V HN 0.266 nan 8.190 nan 0.000 0.436 523 R N 0.000 120.538 120.500 0.064 0.000 2.786 523 R HA 0.000 4.312 4.340 -0.047 0.000 0.208 523 R CA 0.000 56.218 56.100 0.196 0.000 0.921 523 R CB 0.000 30.323 30.300 0.039 0.000 0.687 523 R HN 0.000 nan 8.270 nan 0.000 0.535